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 2dh5_1_A DATA FIRST_RESID 3 DATA SEQUENCE TLLNPYFGEF GGMYVPQILM PALRQLEEAF VSAQKDPEFQ AQFNDLLKNY DATA SEQUENCE AGRPTALTKC QNITAGTNTT LYLKREDLLH GGAHKTNQVL GQALLAKRMG DATA SEQUENCE KTEIIAETGA GQHGVASALA SALLGLKCRI YMGAKDVERQ SPNVFRMRLM DATA SEQUENCE GAEVIPVHSG SATLKDACNE ALRDWSGSYE TAHYMLGTAA GPHPYPTIVR DATA SEQUENCE EFQRMIGEET KAQILEREGR LPDAVIACVG GGSNAIGMFA DFINETNVGL DATA SEQUENCE IGVEPGGHGI ETGEHGAPLK HGRVGIYFGM KAPMMQTEXX QIEESYSISA DATA SEQUENCE GLDFPSVGPQ HAYLNSTGRA DYVSITDDEA LEAFKTLCLH EGIIPALESS DATA SEQUENCE HALAHALKMM RENPDKEQLL VVNLSGRGDK DIFTVHDILK ARGEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.008 0.000 1.109 3 T CA 0.000 62.109 62.100 0.015 0.000 1.349 3 T CB 0.000 68.880 68.868 0.020 0.000 0.612 4 L N 3.806 125.042 121.223 0.022 0.000 1.933 4 L HA 0.080 4.421 4.340 0.000 0.000 0.220 4 L C 1.517 178.387 176.870 -0.001 0.000 1.078 4 L CA 1.319 56.163 54.840 0.007 0.000 0.773 4 L CB -0.508 41.556 42.059 0.009 0.000 0.890 4 L HN 0.507 nan 8.230 nan 0.000 0.434 5 L N 0.130 121.378 121.223 0.042 0.000 2.476 5 L HA 0.062 4.402 4.340 0.000 0.000 0.255 5 L C 0.490 177.258 176.870 -0.170 0.000 1.218 5 L CA -0.076 54.755 54.840 -0.014 0.000 0.819 5 L CB 0.090 42.214 42.059 0.109 0.000 1.119 5 L HN 0.285 nan 8.230 nan 0.000 0.485 6 N N 1.992 120.545 118.700 -0.244 0.000 2.408 6 N HA 0.140 4.880 4.740 0.000 0.000 0.257 6 N C -1.746 173.432 175.510 -0.552 0.000 1.064 6 N CA -1.395 51.474 53.050 -0.301 0.000 0.952 6 N CB 1.198 39.544 38.487 -0.235 0.000 1.093 6 N HN 0.377 nan 8.380 nan 0.000 0.490 7 P HA -0.048 nan 4.420 nan 0.000 0.242 7 P C -0.893 176.127 177.300 -0.468 0.000 1.197 7 P CA 0.786 63.425 63.100 -0.769 0.000 0.765 7 P CB -0.005 31.395 31.700 -0.499 0.000 0.936 8 Y N -0.974 119.139 120.300 -0.313 0.000 2.549 8 Y HA 0.513 5.064 4.550 0.000 0.000 0.339 8 Y C 0.077 175.753 175.900 -0.374 0.000 1.053 8 Y CA -1.161 56.850 58.100 -0.149 0.000 1.105 8 Y CB 1.397 39.801 38.460 -0.093 0.000 1.258 8 Y HN -0.337 nan 8.280 nan 0.000 0.478 9 F N 1.488 121.459 119.950 0.035 0.000 2.532 9 F HA 0.540 5.067 4.527 0.000 0.000 0.365 9 F C 0.728 176.422 175.800 -0.178 0.000 1.112 9 F CA -0.503 57.331 58.000 -0.276 0.000 1.082 9 F CB 1.087 40.002 39.000 -0.142 0.000 1.319 9 F HN 0.759 nan 8.300 nan 0.000 0.457 10 G N 3.159 111.851 108.800 -0.180 0.000 2.556 10 G HA2 -0.351 3.609 3.960 0.000 0.000 0.283 10 G HA3 -0.351 3.609 3.960 0.000 0.000 0.283 10 G C 0.947 175.852 174.900 0.009 0.000 1.177 10 G CA 0.503 45.661 45.100 0.098 0.000 0.978 10 G HN 0.751 nan 8.290 nan 0.000 0.554 11 E N 0.032 120.085 120.200 -0.244 0.000 2.489 11 E HA 0.399 4.749 4.350 0.000 0.000 0.193 11 E C 0.245 176.761 176.600 -0.140 0.000 1.057 11 E CA -0.073 56.153 56.400 -0.291 0.000 0.866 11 E CB 0.021 29.445 29.700 -0.460 0.000 0.916 11 E HN 0.341 nan 8.360 nan 0.000 0.500 12 F N 0.876 121.050 119.950 0.374 0.000 2.432 12 F HA 0.639 5.166 4.527 0.000 0.000 0.329 12 F C 1.329 177.306 175.800 0.294 0.000 1.076 12 F CA 0.145 58.337 58.000 0.321 0.000 1.018 12 F CB 1.495 40.643 39.000 0.247 0.000 1.201 12 F HN 0.118 nan 8.300 nan 0.000 0.489 13 G N 0.164 109.180 108.800 0.360 0.000 2.464 13 G HA2 0.443 4.403 3.960 0.000 0.000 0.216 13 G HA3 0.443 4.403 3.960 0.000 0.000 0.216 13 G C -0.107 174.680 174.900 -0.189 0.000 1.186 13 G CA -0.183 44.985 45.100 0.114 0.000 1.010 13 G HN 2.072 nan 8.290 nan 0.000 0.585 14 G N -2.005 106.419 108.800 -0.627 0.000 2.466 14 G HA2 0.403 4.363 3.960 0.000 0.000 0.316 14 G HA3 0.403 4.363 3.960 0.000 0.000 0.316 14 G C -0.099 174.668 174.900 -0.223 0.000 1.270 14 G CA 0.465 45.121 45.100 -0.741 0.000 0.982 14 G HN 1.679 nan 8.290 nan 0.000 0.506 15 M N 0.116 119.551 119.600 -0.275 0.000 3.718 15 M HA 0.269 4.749 4.480 0.000 0.000 0.421 15 M C -0.992 175.229 176.300 -0.132 0.000 1.795 15 M CA -0.126 55.112 55.300 -0.103 0.000 0.603 15 M CB 1.107 33.666 32.600 -0.068 0.000 1.428 15 M HN 0.404 nan 8.290 nan 0.000 0.514 16 Y N 1.736 122.061 120.300 0.042 0.000 2.532 16 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 16 Y C 0.474 176.407 175.900 0.055 0.000 1.274 16 Y CA -0.604 57.531 58.100 0.058 0.000 1.817 16 Y CB -0.415 38.088 38.460 0.072 0.000 1.769 16 Y HN 0.229 nan 8.280 nan 0.000 0.447 17 V N -0.496 119.489 119.914 0.118 0.000 3.007 17 V HA 0.728 4.848 4.120 0.000 0.000 0.311 17 V C -2.776 173.351 176.094 0.056 0.000 1.120 17 V CA -3.347 59.012 62.300 0.098 0.000 0.980 17 V CB 1.984 33.865 31.823 0.097 0.000 1.033 17 V HN 0.114 nan 8.190 nan 0.000 0.429 18 P HA 0.055 nan 4.420 nan 0.000 0.266 18 P C 0.711 178.013 177.300 0.003 0.000 1.186 18 P CA 0.174 63.290 63.100 0.026 0.000 0.767 18 P CB 0.453 32.166 31.700 0.022 0.000 0.820 19 Q N 2.087 121.887 119.800 -0.000 0.000 2.217 19 Q HA -0.168 4.172 4.340 0.000 0.000 0.209 19 Q C 1.582 177.565 176.000 -0.028 0.000 0.988 19 Q CA 1.634 57.428 55.803 -0.014 0.000 0.878 19 Q CB -0.254 28.481 28.738 -0.006 0.000 0.909 19 Q HN 0.424 nan 8.270 nan 0.000 0.424 20 I N -0.238 120.321 120.570 -0.019 0.000 2.567 20 I HA -0.234 3.936 4.170 0.000 0.000 0.257 20 I C 2.086 178.153 176.117 -0.083 0.000 1.184 20 I CA 0.895 62.185 61.300 -0.017 0.000 1.451 20 I CB -1.246 36.757 38.000 0.005 0.000 1.089 20 I HN 0.156 nan 8.210 nan 0.000 0.441 21 L N -0.647 120.505 121.223 -0.118 0.000 2.477 21 L HA 0.044 4.384 4.340 0.000 0.000 0.220 21 L C 2.443 179.159 176.870 -0.256 0.000 1.106 21 L CA -0.022 54.677 54.840 -0.235 0.000 0.851 21 L CB -0.216 41.784 42.059 -0.098 0.000 0.994 21 L HN 0.068 nan 8.230 nan 0.000 0.462 22 M N 0.186 119.693 119.600 -0.155 0.000 2.082 22 M HA -0.140 4.340 4.480 0.000 0.000 0.258 22 M C -0.182 176.009 176.300 -0.182 0.000 1.069 22 M CA 2.152 57.378 55.300 -0.123 0.000 1.102 22 M CB -2.198 30.358 32.600 -0.073 0.000 1.336 22 M HN 0.016 nan 8.290 nan 0.000 0.404 23 P HA -0.082 nan 4.420 nan 0.000 0.215 23 P C 1.378 178.421 177.300 -0.428 0.000 1.157 23 P CA 2.134 65.087 63.100 -0.245 0.000 0.868 23 P CB -0.213 31.393 31.700 -0.157 0.000 0.788 24 A N -1.129 121.131 122.820 -0.934 0.000 1.933 24 A HA -0.173 4.148 4.320 0.000 0.000 0.218 24 A C 2.106 179.465 177.584 -0.374 0.000 1.175 24 A CA 1.431 52.796 52.037 -1.119 0.000 0.628 24 A CB -1.571 16.199 19.000 -2.050 0.000 0.814 24 A HN 0.083 nan 8.150 nan 0.000 0.444 25 L N -0.440 120.635 121.223 -0.246 0.000 2.044 25 L HA -0.010 4.330 4.340 0.000 0.000 0.205 25 L C 2.555 179.391 176.870 -0.056 0.000 1.075 25 L CA 1.622 56.456 54.840 -0.009 0.000 0.747 25 L CB -0.844 41.224 42.059 0.016 0.000 0.903 25 L HN 0.334 nan 8.230 nan 0.000 0.435 26 R N -0.951 119.503 120.500 -0.077 0.000 2.081 26 R HA -0.177 4.163 4.340 0.000 0.000 0.235 26 R C 2.129 178.404 176.300 -0.041 0.000 1.131 26 R CA 1.517 57.590 56.100 -0.046 0.000 0.960 26 R CB -0.300 29.974 30.300 -0.043 0.000 0.856 26 R HN 0.523 nan 8.270 nan 0.000 0.436 27 Q N 0.427 120.196 119.800 -0.051 0.000 2.167 27 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 27 Q C 2.200 178.205 176.000 0.008 0.000 0.970 27 Q CA 0.849 56.644 55.803 -0.013 0.000 0.855 27 Q CB -0.010 28.729 28.738 0.002 0.000 0.911 27 Q HN 0.352 nan 8.270 nan 0.000 0.438 28 L N 0.794 122.024 121.223 0.012 0.000 2.023 28 L HA -0.193 4.147 4.340 0.000 0.000 0.205 28 L C 2.391 179.230 176.870 -0.051 0.000 1.073 28 L CA 1.659 56.501 54.840 0.003 0.000 0.745 28 L CB -0.407 41.662 42.059 0.018 0.000 0.900 28 L HN 0.343 nan 8.230 nan 0.000 0.435 29 E N 0.120 120.264 120.200 -0.093 0.000 2.086 29 E HA -0.365 3.985 4.350 0.000 0.000 0.200 29 E C 1.948 178.565 176.600 0.029 0.000 1.012 29 E CA 2.232 58.599 56.400 -0.054 0.000 0.812 29 E CB -0.154 29.505 29.700 -0.068 0.000 0.743 29 E HN 0.607 nan 8.360 nan 0.000 0.453 30 E N -0.059 120.139 120.200 -0.004 0.000 2.023 30 E HA -0.237 4.113 4.350 0.000 0.000 0.196 30 E C 2.047 178.623 176.600 -0.040 0.000 1.003 30 E CA 1.337 57.725 56.400 -0.020 0.000 0.809 30 E CB -0.315 29.373 29.700 -0.019 0.000 0.755 30 E HN 0.345 nan 8.360 nan 0.000 0.449 31 A N 0.640 123.444 122.820 -0.026 0.000 1.927 31 A HA -0.249 4.071 4.320 0.000 0.000 0.220 31 A C 2.086 179.617 177.584 -0.087 0.000 1.185 31 A CA 1.848 53.856 52.037 -0.048 0.000 0.639 31 A CB -1.112 17.874 19.000 -0.023 0.000 0.820 31 A HN 0.586 nan 8.150 nan 0.000 0.451 32 F N 0.748 120.573 119.950 -0.207 0.000 2.075 32 F HA -0.142 4.385 4.527 0.000 0.000 0.297 32 F C 2.260 177.914 175.800 -0.244 0.000 1.113 32 F CA 1.897 59.738 58.000 -0.264 0.000 1.218 32 F CB -0.723 38.106 39.000 -0.284 0.000 0.984 32 F HN 0.025 nan 8.300 nan 0.000 0.472 33 V N -0.187 119.457 119.914 -0.449 0.000 2.255 33 V HA -0.321 3.799 4.120 0.000 0.000 0.247 33 V C 2.747 178.616 176.094 -0.374 0.000 1.051 33 V CA 2.166 64.179 62.300 -0.478 0.000 1.018 33 V CB -1.318 30.375 31.823 -0.217 0.000 0.641 33 V HN 0.563 nan 8.190 nan 0.000 0.445 34 S N -0.147 115.403 115.700 -0.250 0.000 2.402 34 S HA -0.224 4.246 4.470 0.000 0.000 0.233 34 S C 1.948 176.401 174.600 -0.245 0.000 1.030 34 S CA 1.884 59.969 58.200 -0.192 0.000 1.003 34 S CB -0.275 62.848 63.200 -0.128 0.000 0.813 34 S HN 0.634 nan 8.310 nan 0.000 0.477 35 A N 0.237 122.824 122.820 -0.388 0.000 1.984 35 A HA 0.132 4.453 4.320 0.000 0.000 0.214 35 A C 2.144 179.419 177.584 -0.515 0.000 1.173 35 A CA 0.748 52.444 52.037 -0.568 0.000 0.673 35 A CB -0.564 17.808 19.000 -1.045 0.000 0.830 35 A HN 0.620 nan 8.150 nan 0.000 0.453 36 Q N 0.169 119.635 119.800 -0.557 0.000 2.077 36 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 36 Q C 1.746 177.646 176.000 -0.167 0.000 0.989 36 Q CA 1.914 57.489 55.803 -0.381 0.000 0.853 36 Q CB -0.198 28.196 28.738 -0.573 0.000 0.907 36 Q HN 0.638 nan 8.270 nan 0.000 0.418 37 K N 0.494 120.783 120.400 -0.185 0.000 2.365 37 K HA -0.075 4.245 4.320 0.000 0.000 0.199 37 K C 0.393 176.970 176.600 -0.038 0.000 1.045 37 K CA 0.343 56.573 56.287 -0.094 0.000 0.962 37 K CB 0.043 32.481 32.500 -0.102 0.000 0.759 37 K HN 0.089 nan 8.250 nan 0.000 0.469 38 D N 1.608 121.989 120.400 -0.032 0.000 2.336 38 D HA 0.028 4.668 4.640 0.000 0.000 0.249 38 D C -1.640 174.732 176.300 0.119 0.000 1.213 38 D CA -2.460 51.562 54.000 0.037 0.000 0.870 38 D CB 1.333 42.156 40.800 0.039 0.000 1.076 38 D HN -0.056 nan 8.370 nan 0.000 0.483 39 P HA -0.079 nan 4.420 nan 0.000 0.233 39 P C 0.922 178.287 177.300 0.109 0.000 1.167 39 P CA 0.248 63.410 63.100 0.103 0.000 0.770 39 P CB 0.721 32.457 31.700 0.060 0.000 0.837 40 E N -0.348 119.918 120.200 0.110 0.000 2.107 40 E HA -0.113 4.237 4.350 0.000 0.000 0.191 40 E C 1.703 178.374 176.600 0.118 0.000 0.982 40 E CA 0.637 57.090 56.400 0.089 0.000 0.809 40 E CB -0.857 28.889 29.700 0.077 0.000 0.756 40 E HN 0.203 nan 8.360 nan 0.000 0.459 41 F N 1.870 121.839 119.950 0.032 0.000 2.051 41 F HA -0.212 4.315 4.527 0.000 0.000 0.296 41 F C 2.304 178.163 175.800 0.099 0.000 1.122 41 F CA 1.543 59.571 58.000 0.045 0.000 1.201 41 F CB -0.237 38.786 39.000 0.037 0.000 0.978 41 F HN -0.042 nan 8.300 nan 0.000 0.472 42 Q N 0.705 120.715 119.800 0.350 0.000 2.217 42 Q HA -0.243 4.097 4.340 0.000 0.000 0.209 42 Q C 2.404 178.457 176.000 0.088 0.000 0.988 42 Q CA 1.603 57.562 55.803 0.259 0.000 0.878 42 Q CB -1.117 27.765 28.738 0.240 0.000 0.909 42 Q HN 0.607 nan 8.270 nan 0.000 0.424 43 A N 0.721 123.572 122.820 0.052 0.000 1.877 43 A HA -0.218 4.102 4.320 0.000 0.000 0.216 43 A C 2.097 179.663 177.584 -0.030 0.000 1.186 43 A CA 1.478 53.521 52.037 0.010 0.000 0.620 43 A CB -0.435 18.575 19.000 0.015 0.000 0.822 43 A HN 0.405 nan 8.150 nan 0.000 0.443 44 Q N -1.527 118.227 119.800 -0.076 0.000 2.046 44 Q HA -0.076 4.265 4.340 0.000 0.000 0.200 44 Q C 2.023 177.964 176.000 -0.098 0.000 0.975 44 Q CA 1.343 57.076 55.803 -0.118 0.000 0.836 44 Q CB -0.313 28.312 28.738 -0.188 0.000 0.896 44 Q HN 0.787 nan 8.270 nan 0.000 0.428 45 F N 1.809 121.510 119.950 -0.416 0.000 2.065 45 F HA -0.328 4.199 4.527 0.000 0.000 0.298 45 F C 1.591 177.278 175.800 -0.188 0.000 1.112 45 F CA 1.337 59.106 58.000 -0.384 0.000 1.212 45 F CB 0.061 38.803 39.000 -0.430 0.000 0.975 45 F HN 0.136 nan 8.300 nan 0.000 0.476 46 N N 0.388 119.030 118.700 -0.097 0.000 2.289 46 N HA -0.211 4.529 4.740 0.000 0.000 0.184 46 N C 1.215 176.672 175.510 -0.088 0.000 1.016 46 N CA 1.391 54.340 53.050 -0.169 0.000 0.872 46 N CB -0.360 38.056 38.487 -0.118 0.000 0.973 46 N HN 0.421 nan 8.380 nan 0.000 0.433 47 D N 0.399 120.769 120.400 -0.049 0.000 2.097 47 D HA -0.090 4.550 4.640 0.000 0.000 0.197 47 D C 1.763 178.055 176.300 -0.012 0.000 0.984 47 D CA 0.914 54.895 54.000 -0.032 0.000 0.826 47 D CB -0.105 40.676 40.800 -0.032 0.000 0.973 47 D HN 0.166 nan 8.370 nan 0.000 0.460 48 L N -0.109 121.114 121.223 -0.001 0.000 1.994 48 L HA -0.144 4.196 4.340 0.000 0.000 0.208 48 L C 2.709 179.631 176.870 0.086 0.000 1.071 48 L CA 0.872 55.739 54.840 0.044 0.000 0.745 48 L CB -0.528 41.553 42.059 0.037 0.000 0.892 48 L HN 0.199 nan 8.230 nan 0.000 0.431 49 L N -0.306 120.921 121.223 0.008 0.000 2.079 49 L HA -0.248 4.092 4.340 0.000 0.000 0.210 49 L C 2.724 179.580 176.870 -0.023 0.000 1.081 49 L CA 1.339 56.157 54.840 -0.037 0.000 0.752 49 L CB -0.511 41.409 42.059 -0.232 0.000 0.896 49 L HN 0.287 nan 8.230 nan 0.000 0.433 50 K N -0.011 120.369 120.400 -0.034 0.000 2.067 50 K HA -0.073 4.247 4.320 0.000 0.000 0.203 50 K C 1.543 178.139 176.600 -0.007 0.000 1.048 50 K CA 1.086 57.358 56.287 -0.026 0.000 0.954 50 K CB 0.154 32.633 32.500 -0.035 0.000 0.737 50 K HN 0.311 nan 8.250 nan 0.000 0.444 51 N N -0.566 118.142 118.700 0.013 0.000 2.325 51 N HA -0.062 4.678 4.740 0.000 0.000 0.182 51 N C 1.077 176.613 175.510 0.044 0.000 1.088 51 N CA 0.421 53.481 53.050 0.017 0.000 0.879 51 N CB 0.371 38.867 38.487 0.015 0.000 0.983 51 N HN 0.246 nan 8.380 nan 0.000 0.471 52 Y N 0.928 121.183 120.300 -0.075 0.000 2.472 52 Y HA 0.382 4.932 4.550 0.000 0.000 0.288 52 Y C 2.110 177.935 175.900 -0.124 0.000 1.154 52 Y CA 0.692 58.722 58.100 -0.117 0.000 1.238 52 Y CB -0.243 38.163 38.460 -0.091 0.000 1.287 52 Y HN -0.059 nan 8.280 nan 0.000 0.524 53 A N -0.325 122.481 122.820 -0.023 0.000 2.123 53 A HA 0.344 4.664 4.320 0.000 0.000 0.214 53 A C 1.724 179.290 177.584 -0.030 0.000 1.152 53 A CA 0.963 52.984 52.037 -0.027 0.000 0.728 53 A CB -1.119 17.948 19.000 0.111 0.000 0.814 53 A HN 1.052 nan 8.150 nan 0.000 0.464 54 G N -0.678 108.100 108.800 -0.038 0.000 2.132 54 G HA2 -0.203 3.757 3.960 0.000 0.000 0.228 54 G HA3 -0.203 3.757 3.960 0.000 0.000 0.228 54 G C 0.142 175.033 174.900 -0.015 0.000 1.000 54 G CA 0.030 45.111 45.100 -0.031 0.000 0.693 54 G HN 0.518 nan 8.290 nan 0.000 0.515 55 R N 0.566 121.057 120.500 -0.016 0.000 2.641 55 R HA 0.388 4.728 4.340 0.000 0.000 0.269 55 R C -1.970 174.317 176.300 -0.023 0.000 1.074 55 R CA -0.953 55.135 56.100 -0.020 0.000 1.133 55 R CB 0.571 30.847 30.300 -0.041 0.000 1.029 55 R HN 0.272 nan 8.270 nan 0.000 0.488 56 P HA 0.075 nan 4.420 nan 0.000 0.279 56 P C -0.537 176.763 177.300 0.001 0.000 1.252 56 P CA -0.386 62.707 63.100 -0.011 0.000 0.811 56 P CB 0.857 32.550 31.700 -0.011 0.000 1.035 57 T N -1.440 113.121 114.554 0.012 0.000 2.889 57 T HA 0.562 4.912 4.350 0.000 0.000 0.291 57 T C 0.662 175.377 174.700 0.026 0.000 0.995 57 T CA -0.708 61.404 62.100 0.021 0.000 1.092 57 T CB 0.542 69.428 68.868 0.031 0.000 0.954 57 T HN 0.562 nan 8.240 nan 0.000 0.506 58 A N 2.900 125.737 122.820 0.029 0.000 2.482 58 A HA 0.471 4.791 4.320 0.000 0.000 0.249 58 A C 0.083 177.701 177.584 0.056 0.000 1.114 58 A CA -0.441 51.620 52.037 0.038 0.000 0.797 58 A CB -0.172 18.851 19.000 0.038 0.000 1.067 58 A HN 0.972 nan 8.150 nan 0.000 0.514 59 L N 0.261 121.530 121.223 0.077 0.000 2.406 59 L HA 0.438 4.778 4.340 0.000 0.000 0.272 59 L C -0.849 176.140 176.870 0.199 0.000 0.980 59 L CA -0.272 54.642 54.840 0.123 0.000 0.831 59 L CB 2.115 44.211 42.059 0.061 0.000 1.253 59 L HN 0.811 nan 8.230 nan 0.000 0.406 60 T N 2.734 117.414 114.554 0.210 0.000 2.823 60 T HA 0.295 4.645 4.350 0.000 0.000 0.279 60 T C -0.501 174.238 174.700 0.065 0.000 0.998 60 T CA -0.558 61.624 62.100 0.137 0.000 0.994 60 T CB 1.879 70.782 68.868 0.058 0.000 0.960 60 T HN 0.365 nan 8.240 nan 0.000 0.448 61 K N 1.982 122.325 120.400 -0.095 0.000 2.262 61 K HA 0.364 4.684 4.320 0.000 0.000 0.282 61 K C -0.816 175.645 176.600 -0.231 0.000 1.066 61 K CA -0.465 55.559 56.287 -0.438 0.000 0.901 61 K CB -0.031 32.215 32.500 -0.422 0.000 1.089 61 K HN 0.616 nan 8.250 nan 0.000 0.476 62 C N 6.044 125.211 119.300 -0.222 0.000 2.225 62 C HA 0.185 4.645 4.460 0.000 0.000 0.437 62 C C 1.316 176.230 174.990 -0.128 0.000 1.039 62 C CA -0.564 58.380 59.018 -0.124 0.000 1.406 62 C CB -1.075 26.617 27.740 -0.080 0.000 1.548 62 C HN 0.932 nan 8.230 nan 0.000 0.515 63 Q N 1.256 120.985 119.800 -0.119 0.000 2.046 63 Q HA -0.159 4.182 4.340 0.000 0.000 0.200 63 Q C 1.878 177.825 176.000 -0.088 0.000 0.975 63 Q CA 1.506 57.247 55.803 -0.104 0.000 0.836 63 Q CB 0.015 28.703 28.738 -0.085 0.000 0.896 63 Q HN 0.771 nan 8.270 nan 0.000 0.428 64 N N 0.570 119.227 118.700 -0.072 0.000 2.061 64 N HA -0.173 4.567 4.740 0.000 0.000 0.193 64 N C 1.848 177.267 175.510 -0.152 0.000 1.030 64 N CA 1.056 54.055 53.050 -0.086 0.000 0.856 64 N CB -0.177 38.295 38.487 -0.024 0.000 1.023 64 N HN 0.181 nan 8.380 nan 0.000 0.424 65 I N 0.653 121.156 120.570 -0.111 0.000 2.361 65 I HA -0.190 3.980 4.170 0.000 0.000 0.251 65 I C 2.005 178.050 176.117 -0.120 0.000 1.133 65 I CA 1.115 62.342 61.300 -0.122 0.000 1.413 65 I CB -0.324 37.646 38.000 -0.049 0.000 1.073 65 I HN 0.312 nan 8.210 nan 0.000 0.424 66 T N -1.450 113.042 114.554 -0.103 0.000 3.086 66 T HA 0.425 4.775 4.350 0.000 0.000 0.250 66 T C 0.830 175.479 174.700 -0.086 0.000 1.074 66 T CA -0.115 61.932 62.100 -0.088 0.000 0.988 66 T CB -0.238 68.582 68.868 -0.081 0.000 0.988 66 T HN 0.197 nan 8.240 nan 0.000 0.530 67 A N 0.991 123.751 122.820 -0.100 0.000 2.584 67 A HA 0.467 4.787 4.320 0.000 0.000 0.239 67 A C 1.708 179.248 177.584 -0.074 0.000 1.043 67 A CA 0.438 52.423 52.037 -0.086 0.000 0.756 67 A CB -1.146 17.796 19.000 -0.097 0.000 0.963 67 A HN 1.558 nan 8.150 nan 0.000 0.511 68 G N 1.448 110.215 108.800 -0.056 0.000 2.143 68 G HA2 -0.045 3.916 3.960 0.000 0.000 0.249 68 G HA3 -0.045 3.916 3.960 0.000 0.000 0.249 68 G C 0.470 175.345 174.900 -0.041 0.000 0.981 68 G CA 1.096 46.169 45.100 -0.046 0.000 0.665 68 G HN 2.529 nan 8.290 nan 0.000 0.528 69 T N -3.863 110.665 114.554 -0.043 0.000 2.716 69 T HA 0.647 4.997 4.350 0.000 0.000 0.286 69 T C 0.378 175.058 174.700 -0.033 0.000 1.052 69 T CA -0.100 61.977 62.100 -0.037 0.000 1.024 69 T CB 1.612 70.454 68.868 -0.042 0.000 1.349 69 T HN -0.085 nan 8.240 nan 0.000 0.525 70 N N 0.271 118.954 118.700 -0.028 0.000 2.204 70 N HA 0.202 4.942 4.740 0.000 0.000 0.219 70 N C -0.374 175.124 175.510 -0.021 0.000 1.151 70 N CA -0.033 53.004 53.050 -0.022 0.000 0.867 70 N CB 0.733 39.210 38.487 -0.016 0.000 1.043 70 N HN 0.606 nan 8.380 nan 0.000 0.516 71 T N 0.699 115.237 114.554 -0.028 0.000 2.889 71 T HA 0.302 4.652 4.350 0.000 0.000 0.291 71 T C 0.291 174.970 174.700 -0.035 0.000 0.995 71 T CA 0.193 62.278 62.100 -0.026 0.000 1.092 71 T CB 1.649 70.499 68.868 -0.031 0.000 0.954 71 T HN -0.121 nan 8.240 nan 0.000 0.506 72 T N 3.622 118.162 114.554 -0.023 0.000 2.791 72 T HA 0.493 4.843 4.350 0.000 0.000 0.288 72 T C -0.897 173.772 174.700 -0.051 0.000 0.999 72 T CA -0.573 61.494 62.100 -0.054 0.000 0.952 72 T CB 0.786 69.653 68.868 -0.002 0.000 0.938 72 T HN 0.298 nan 8.240 nan 0.000 0.444 73 L N 4.629 125.770 121.223 -0.137 0.000 2.322 73 L HA 0.656 4.996 4.340 0.000 0.000 0.281 73 L C -1.698 175.055 176.870 -0.195 0.000 1.014 73 L CA -0.678 54.108 54.840 -0.090 0.000 0.815 73 L CB 0.646 42.667 42.059 -0.063 0.000 1.247 73 L HN 0.587 nan 8.230 nan 0.000 0.421 74 Y N 4.703 125.003 120.300 0.001 0.000 2.446 74 Y HA 0.655 5.205 4.550 0.000 0.000 0.345 74 Y C -0.812 175.096 175.900 0.012 0.000 0.984 74 Y CA -0.777 57.328 58.100 0.008 0.000 1.058 74 Y CB 2.003 40.470 38.460 0.012 0.000 1.220 74 Y HN 0.364 nan 8.280 nan 0.000 0.455 75 L N 3.638 124.970 121.223 0.182 0.000 2.325 75 L HA 0.399 4.739 4.340 0.000 0.000 0.281 75 L C -0.525 176.415 176.870 0.116 0.000 1.004 75 L CA -1.200 53.709 54.840 0.113 0.000 0.823 75 L CB 1.333 43.430 42.059 0.064 0.000 1.236 75 L HN 0.383 nan 8.230 nan 0.000 0.415 76 K N 3.876 124.333 120.400 0.096 0.000 2.292 76 K HA 0.210 4.530 4.320 0.000 0.000 0.290 76 K C -0.003 176.636 176.600 0.065 0.000 1.083 76 K CA -0.093 56.242 56.287 0.081 0.000 0.918 76 K CB 0.278 32.825 32.500 0.078 0.000 1.089 76 K HN 0.183 nan 8.250 nan 0.000 0.473 77 R N 4.218 124.753 120.500 0.060 0.000 4.113 77 R HA -0.004 4.337 4.340 0.000 0.000 0.179 77 R C -0.021 176.306 176.300 0.046 0.000 1.781 77 R CA 0.016 56.144 56.100 0.047 0.000 1.402 77 R CB -0.212 30.111 30.300 0.039 0.000 1.375 77 R HN 0.603 nan 8.270 nan 0.000 0.786 78 E N 1.036 121.269 120.200 0.055 0.000 2.418 78 E HA -0.126 4.224 4.350 0.000 0.000 0.197 78 E C 1.146 177.780 176.600 0.057 0.000 1.026 78 E CA 0.653 57.095 56.400 0.071 0.000 0.862 78 E CB 0.180 29.943 29.700 0.106 0.000 0.799 78 E HN 0.530 nan 8.360 nan 0.000 0.518 79 D N 0.251 120.676 120.400 0.041 0.000 2.219 79 D HA -0.170 4.471 4.640 0.000 0.000 0.205 79 D C 1.682 177.987 176.300 0.008 0.000 0.970 79 D CA 0.534 54.547 54.000 0.022 0.000 0.851 79 D CB -0.332 40.476 40.800 0.014 0.000 0.943 79 D HN 0.252 nan 8.370 nan 0.000 0.488 80 L N -0.188 121.043 121.223 0.013 0.000 2.591 80 L HA 0.142 4.482 4.340 0.000 0.000 0.228 80 L C 0.892 177.767 176.870 0.008 0.000 1.133 80 L CA -0.505 54.339 54.840 0.007 0.000 0.880 80 L CB -0.138 41.927 42.059 0.009 0.000 1.033 80 L HN 0.018 nan 8.230 nan 0.000 0.450 81 L N -0.032 121.200 121.223 0.014 0.000 2.452 81 L HA 0.070 4.410 4.340 0.000 0.000 0.267 81 L C 0.563 177.440 176.870 0.012 0.000 1.188 81 L CA -0.004 54.848 54.840 0.020 0.000 0.821 81 L CB 0.269 42.347 42.059 0.032 0.000 1.102 81 L HN 0.070 nan 8.230 nan 0.000 0.470 82 H N 2.756 121.769 119.070 -0.095 0.000 2.964 82 H HA 0.396 4.953 4.556 0.000 0.000 0.328 82 H C 1.007 176.273 175.328 -0.103 0.000 1.030 82 H CA 0.779 56.737 56.048 -0.150 0.000 1.445 82 H CB 0.378 29.956 29.762 -0.306 0.000 1.449 82 H HN 0.763 nan 8.280 nan 0.000 0.581 83 G N 2.387 110.848 108.800 -0.565 0.000 2.232 83 G HA2 -0.179 3.781 3.960 0.000 0.000 0.226 83 G HA3 -0.179 3.781 3.960 0.000 0.000 0.226 83 G C 1.244 176.015 174.900 -0.214 0.000 0.996 83 G CA 0.612 45.438 45.100 -0.457 0.000 0.626 83 G HN 1.862 nan 8.290 nan 0.000 0.509 84 G N -0.949 107.768 108.800 -0.138 0.000 2.195 84 G HA2 0.355 4.315 3.960 0.000 0.000 0.246 84 G HA3 0.355 4.315 3.960 0.000 0.000 0.246 84 G C 0.626 175.501 174.900 -0.041 0.000 0.984 84 G CA 1.204 46.259 45.100 -0.075 0.000 0.633 84 G HN 2.538 nan 8.290 nan 0.000 0.525 85 A N -0.777 122.011 122.820 -0.054 0.000 2.609 85 A HA 0.712 5.032 4.320 0.000 0.000 0.291 85 A C 0.904 178.460 177.584 -0.047 0.000 1.096 85 A CA 0.623 52.646 52.037 -0.024 0.000 0.684 85 A CB 0.156 19.118 19.000 -0.064 0.000 1.282 85 A HN 1.185 nan 8.150 nan 0.000 0.412 86 H N 0.592 119.669 119.070 0.012 0.000 2.492 86 H HA -0.143 4.413 4.556 0.000 0.000 0.296 86 H C 0.952 176.309 175.328 0.048 0.000 1.095 86 H CA 1.894 57.960 56.048 0.029 0.000 1.281 86 H CB -0.172 29.605 29.762 0.024 0.000 1.374 86 H HN 0.713 nan 8.280 nan 0.000 0.545 87 K N 0.339 120.352 120.400 -0.645 0.000 2.218 87 K HA -0.094 4.226 4.320 0.000 0.000 0.205 87 K C 2.059 178.620 176.600 -0.063 0.000 1.046 87 K CA 1.725 57.812 56.287 -0.334 0.000 0.933 87 K CB -0.030 32.316 32.500 -0.256 0.000 0.728 87 K HN 0.323 nan 8.250 nan 0.000 0.454 88 T N 0.938 115.467 114.554 -0.041 0.000 2.929 88 T HA -0.104 4.246 4.350 0.000 0.000 0.271 88 T C 1.270 176.039 174.700 0.115 0.000 1.085 88 T CA 1.267 63.393 62.100 0.043 0.000 1.125 88 T CB -0.279 68.614 68.868 0.041 0.000 0.874 88 T HN 0.374 nan 8.240 nan 0.000 0.494 89 N N 0.794 119.572 118.700 0.130 0.000 2.051 89 N HA -0.110 4.630 4.740 0.000 0.000 0.192 89 N C 2.081 177.747 175.510 0.260 0.000 1.049 89 N CA 0.826 53.997 53.050 0.202 0.000 0.845 89 N CB -0.160 38.448 38.487 0.202 0.000 1.031 89 N HN 0.258 nan 8.380 nan 0.000 0.425 90 Q N 1.413 121.363 119.800 0.250 0.000 2.170 90 Q HA -0.129 4.211 4.340 0.000 0.000 0.203 90 Q C 2.024 178.119 176.000 0.158 0.000 0.976 90 Q CA 1.118 57.093 55.803 0.287 0.000 0.858 90 Q CB -0.189 28.717 28.738 0.280 0.000 0.907 90 Q HN 0.229 nan 8.270 nan 0.000 0.433 91 V N 0.996 120.982 119.914 0.121 0.000 2.343 91 V HA -0.247 3.873 4.120 0.000 0.000 0.247 91 V C 2.439 178.536 176.094 0.004 0.000 1.051 91 V CA 1.421 63.767 62.300 0.078 0.000 1.036 91 V CB -0.329 31.528 31.823 0.057 0.000 0.654 91 V HN 0.355 nan 8.190 nan 0.000 0.451 92 L N -0.326 120.903 121.223 0.010 0.000 2.141 92 L HA -0.020 4.321 4.340 0.000 0.000 0.209 92 L C 2.523 179.186 176.870 -0.345 0.000 1.094 92 L CA 1.413 56.223 54.840 -0.051 0.000 0.763 92 L CB -1.051 41.080 42.059 0.119 0.000 0.908 92 L HN 0.460 nan 8.230 nan 0.000 0.437 93 G N -0.626 107.793 108.800 -0.634 0.000 2.453 93 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 93 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 93 G C 1.455 175.885 174.900 -0.785 0.000 1.201 93 G CA 0.295 44.389 45.100 -1.677 0.000 0.784 93 G HN 0.358 nan 8.290 nan 0.000 0.545 94 Q N 0.319 119.993 119.800 -0.210 0.000 2.170 94 Q HA -0.002 4.338 4.340 0.000 0.000 0.203 94 Q C 2.965 178.986 176.000 0.035 0.000 0.976 94 Q CA 0.952 56.822 55.803 0.111 0.000 0.858 94 Q CB -0.251 28.680 28.738 0.322 0.000 0.907 94 Q HN 0.479 nan 8.270 nan 0.000 0.433 95 A N 1.278 124.083 122.820 -0.025 0.000 1.865 95 A HA -0.189 4.131 4.320 0.000 0.000 0.217 95 A C 2.083 179.643 177.584 -0.039 0.000 1.191 95 A CA 1.117 53.147 52.037 -0.011 0.000 0.623 95 A CB -0.783 18.183 19.000 -0.056 0.000 0.826 95 A HN 0.294 nan 8.150 nan 0.000 0.444 96 L N -1.219 119.930 121.223 -0.122 0.000 1.989 96 L HA -0.213 4.127 4.340 0.000 0.000 0.211 96 L C 2.596 179.537 176.870 0.117 0.000 1.071 96 L CA 1.547 56.336 54.840 -0.085 0.000 0.749 96 L CB -0.532 41.328 42.059 -0.332 0.000 0.890 96 L HN 0.484 nan 8.230 nan 0.000 0.431 97 L N 0.194 121.532 121.223 0.192 0.000 2.021 97 L HA -0.258 4.082 4.340 0.000 0.000 0.215 97 L C 2.614 179.487 176.870 0.005 0.000 1.074 97 L CA 2.273 57.207 54.840 0.158 0.000 0.760 97 L CB -0.927 41.197 42.059 0.108 0.000 0.889 97 L HN 0.224 nan 8.230 nan 0.000 0.433 98 A N -1.049 121.730 122.820 -0.068 0.000 1.902 98 A HA -0.274 4.046 4.320 0.000 0.000 0.217 98 A C 2.470 180.080 177.584 0.043 0.000 1.181 98 A CA 2.037 54.054 52.037 -0.033 0.000 0.623 98 A CB -0.613 18.433 19.000 0.078 0.000 0.818 98 A HN 0.500 nan 8.150 nan 0.000 0.443 99 K N -0.744 119.682 120.400 0.043 0.000 2.097 99 K HA -0.154 4.166 4.320 0.000 0.000 0.206 99 K C 2.391 179.023 176.600 0.053 0.000 1.049 99 K CA 1.333 57.645 56.287 0.042 0.000 0.933 99 K CB -0.170 32.342 32.500 0.019 0.000 0.717 99 K HN 0.463 nan 8.250 nan 0.000 0.442 100 R N 0.548 121.092 120.500 0.074 0.000 2.083 100 R HA -0.109 4.231 4.340 0.000 0.000 0.237 100 R C 1.845 178.174 176.300 0.048 0.000 1.137 100 R CA 1.802 57.950 56.100 0.079 0.000 0.951 100 R CB -0.163 30.206 30.300 0.115 0.000 0.851 100 R HN 0.212 nan 8.270 nan 0.000 0.434 101 M N -0.038 119.586 119.600 0.040 0.000 2.722 101 M HA 0.062 4.542 4.480 0.000 0.000 0.238 101 M C 0.896 177.234 176.300 0.063 0.000 1.098 101 M CA 0.973 56.302 55.300 0.048 0.000 1.062 101 M CB 0.345 32.978 32.600 0.056 0.000 1.573 101 M HN 0.560 nan 8.290 nan 0.000 0.531 102 G N 0.986 109.821 108.800 0.058 0.000 2.179 102 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 102 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 102 G C -0.023 174.921 174.900 0.073 0.000 1.010 102 G CA 0.017 45.151 45.100 0.057 0.000 0.736 102 G HN 0.343 nan 8.290 nan 0.000 0.513 103 K N 0.212 120.670 120.400 0.096 0.000 2.202 103 K HA 0.510 4.830 4.320 0.000 0.000 0.264 103 K C 1.473 178.133 176.600 0.101 0.000 1.010 103 K CA 0.438 56.802 56.287 0.128 0.000 0.940 103 K CB 1.061 33.676 32.500 0.193 0.000 0.983 103 K HN 0.472 nan 8.250 nan 0.000 0.475 104 T N -2.157 112.457 114.554 0.099 0.000 3.040 104 T HA 0.258 4.608 4.350 0.000 0.000 0.266 104 T C -0.080 174.666 174.700 0.077 0.000 1.005 104 T CA -0.302 61.841 62.100 0.072 0.000 0.906 104 T CB 0.245 69.145 68.868 0.054 0.000 1.082 104 T HN 0.525 nan 8.240 nan 0.000 0.531 105 E N 0.574 120.840 120.200 0.109 0.000 2.366 105 E HA 0.582 4.932 4.350 0.000 0.000 0.278 105 E C -1.442 175.235 176.600 0.128 0.000 0.923 105 E CA -1.030 55.433 56.400 0.104 0.000 0.761 105 E CB 1.988 31.751 29.700 0.105 0.000 1.231 105 E HN 0.055 nan 8.360 nan 0.000 0.443 106 I N 2.573 123.194 120.570 0.086 0.000 2.441 106 I HA 0.469 4.639 4.170 0.000 0.000 0.295 106 I C -0.342 175.811 176.117 0.059 0.000 0.994 106 I CA -0.606 60.732 61.300 0.064 0.000 1.144 106 I CB 1.243 39.261 38.000 0.031 0.000 1.314 106 I HN 0.524 nan 8.210 nan 0.000 0.445 107 I N 4.584 125.192 120.570 0.064 0.000 2.465 107 I HA 0.744 4.915 4.170 0.000 0.000 0.291 107 I C -0.137 176.097 176.117 0.196 0.000 1.014 107 I CA -0.373 61.016 61.300 0.148 0.000 1.093 107 I CB 2.115 40.230 38.000 0.193 0.000 1.267 107 I HN 0.710 nan 8.210 nan 0.000 0.431 108 A N 5.486 128.434 122.820 0.212 0.000 2.602 108 A HA 0.836 5.156 4.320 0.000 0.000 0.290 108 A C -1.549 176.199 177.584 0.274 0.000 1.114 108 A CA -0.541 51.634 52.037 0.229 0.000 0.683 108 A CB 2.149 21.165 19.000 0.027 0.000 1.281 108 A HN 0.647 nan 8.150 nan 0.000 0.416 109 E N 0.284 120.654 120.200 0.285 0.000 2.340 109 E HA 0.708 5.058 4.350 0.000 0.000 0.273 109 E C -1.474 175.240 176.600 0.191 0.000 0.891 109 E CA -0.490 56.043 56.400 0.223 0.000 0.757 109 E CB 2.081 31.896 29.700 0.192 0.000 1.231 109 E HN 0.703 nan 8.360 nan 0.000 0.439 110 T N 0.424 115.049 114.554 0.118 0.000 2.903 110 T HA 0.605 4.955 4.350 0.000 0.000 0.299 110 T C 0.284 175.018 174.700 0.056 0.000 1.093 110 T CA 0.128 62.285 62.100 0.095 0.000 1.002 110 T CB 1.420 70.320 68.868 0.053 0.000 1.127 110 T HN 0.522 nan 8.240 nan 0.000 0.488 111 G N 1.013 109.840 108.800 0.046 0.000 2.599 111 G HA2 0.398 4.358 3.960 0.000 0.000 0.210 111 G HA3 0.398 4.358 3.960 0.000 0.000 0.210 111 G C 1.200 176.115 174.900 0.025 0.000 1.177 111 G CA 0.630 45.750 45.100 0.033 0.000 0.835 111 G HN 0.952 nan 8.290 nan 0.000 0.575 112 A N -0.871 121.961 122.820 0.021 0.000 2.390 112 A HA 0.521 4.842 4.320 0.000 0.000 0.232 112 A C 1.698 179.287 177.584 0.009 0.000 1.233 112 A CA 1.159 53.205 52.037 0.015 0.000 0.907 112 A CB -0.024 18.981 19.000 0.009 0.000 0.967 112 A HN 1.678 nan 8.150 nan 0.000 0.512 113 G N -0.621 108.184 108.800 0.009 0.000 2.175 113 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 113 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 113 G C 0.821 175.708 174.900 -0.022 0.000 0.982 113 G CA 0.563 45.658 45.100 -0.007 0.000 0.641 113 G HN 0.506 nan 8.290 nan 0.000 0.527 114 Q N -0.979 118.816 119.800 -0.009 0.000 2.020 114 Q HA -0.029 4.311 4.340 0.000 0.000 0.198 114 Q C 2.028 178.017 176.000 -0.017 0.000 0.974 114 Q CA 1.540 57.328 55.803 -0.025 0.000 0.829 114 Q CB -0.170 28.556 28.738 -0.021 0.000 0.894 114 Q HN 0.682 nan 8.270 nan 0.000 0.433 115 H N 0.229 119.253 119.070 -0.075 0.000 2.495 115 H HA 0.021 4.577 4.556 0.000 0.000 0.287 115 H C 1.833 177.124 175.328 -0.061 0.000 1.033 115 H CA 1.366 57.366 56.048 -0.080 0.000 1.307 115 H CB -0.284 29.431 29.762 -0.078 0.000 1.401 115 H HN 0.286 nan 8.280 nan 0.000 0.555 116 G N -0.155 108.555 108.800 -0.149 0.000 2.414 116 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 116 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 116 G C 1.801 176.596 174.900 -0.175 0.000 1.188 116 G CA 0.997 45.992 45.100 -0.174 0.000 0.783 116 G HN 0.358 nan 8.290 nan 0.000 0.537 117 V N 1.745 121.583 119.914 -0.127 0.000 2.392 117 V HA -0.169 3.951 4.120 0.000 0.000 0.249 117 V C 3.333 179.348 176.094 -0.132 0.000 1.059 117 V CA 2.055 64.285 62.300 -0.117 0.000 1.051 117 V CB -0.879 30.882 31.823 -0.103 0.000 0.658 117 V HN 0.489 nan 8.190 nan 0.000 0.455 118 A N -0.273 122.453 122.820 -0.157 0.000 1.877 118 A HA -0.221 4.100 4.320 0.000 0.000 0.216 118 A C 2.494 179.989 177.584 -0.149 0.000 1.186 118 A CA 2.383 54.337 52.037 -0.138 0.000 0.620 118 A CB -0.774 18.158 19.000 -0.113 0.000 0.822 118 A HN 0.523 nan 8.150 nan 0.000 0.443 119 S N -0.013 115.521 115.700 -0.277 0.000 2.368 119 S HA -0.036 4.434 4.470 0.000 0.000 0.225 119 S C 2.326 176.851 174.600 -0.125 0.000 1.030 119 S CA 1.186 59.248 58.200 -0.229 0.000 0.999 119 S CB -0.561 62.434 63.200 -0.342 0.000 0.844 119 S HN 0.816 nan 8.310 nan 0.000 0.459 120 A N 2.131 124.878 122.820 -0.122 0.000 1.883 120 A HA -0.095 4.225 4.320 0.000 0.000 0.217 120 A C 2.140 179.698 177.584 -0.045 0.000 1.186 120 A CA 1.620 53.610 52.037 -0.080 0.000 0.624 120 A CB -0.882 18.067 19.000 -0.085 0.000 0.822 120 A HN 0.522 nan 8.150 nan 0.000 0.444 121 L N -0.839 120.367 121.223 -0.028 0.000 1.994 121 L HA -0.136 4.204 4.340 0.000 0.000 0.208 121 L C 2.655 179.557 176.870 0.053 0.000 1.071 121 L CA 2.072 56.941 54.840 0.048 0.000 0.745 121 L CB -0.714 41.386 42.059 0.067 0.000 0.892 121 L HN 0.359 nan 8.230 nan 0.000 0.431 122 A N -0.049 122.785 122.820 0.023 0.000 1.883 122 A HA -0.221 4.099 4.320 0.000 0.000 0.217 122 A C 2.347 179.902 177.584 -0.049 0.000 1.186 122 A CA 2.286 54.313 52.037 -0.017 0.000 0.624 122 A CB -1.009 17.982 19.000 -0.015 0.000 0.822 122 A HN 0.626 nan 8.150 nan 0.000 0.444 123 S N -0.244 115.435 115.700 -0.035 0.000 2.399 123 S HA -0.011 4.460 4.470 0.000 0.000 0.231 123 S C 2.244 176.822 174.600 -0.036 0.000 1.022 123 S CA 1.100 59.281 58.200 -0.031 0.000 0.983 123 S CB -0.434 62.751 63.200 -0.025 0.000 0.803 123 S HN 0.806 nan 8.310 nan 0.000 0.480 124 A N 1.432 124.233 122.820 -0.032 0.000 1.873 124 A HA -0.025 4.295 4.320 0.000 0.000 0.215 124 A C 2.090 179.642 177.584 -0.054 0.000 1.186 124 A CA 1.240 53.260 52.037 -0.028 0.000 0.616 124 A CB -0.740 18.258 19.000 -0.004 0.000 0.823 124 A HN 0.398 nan 8.150 nan 0.000 0.442 125 L N -0.183 120.983 121.223 -0.095 0.000 1.955 125 L HA -0.076 4.264 4.340 0.000 0.000 0.213 125 L C 1.854 178.630 176.870 -0.156 0.000 1.072 125 L CA 1.745 56.468 54.840 -0.194 0.000 0.755 125 L CB -0.541 41.261 42.059 -0.429 0.000 0.888 125 L HN 0.309 nan 8.230 nan 0.000 0.432 126 L N 0.613 121.753 121.223 -0.138 0.000 2.675 126 L HA 0.113 4.453 4.340 0.000 0.000 0.238 126 L C 1.083 177.919 176.870 -0.057 0.000 1.155 126 L CA 0.981 55.762 54.840 -0.099 0.000 0.881 126 L CB -2.250 39.757 42.059 -0.087 0.000 1.008 126 L HN 0.669 nan 8.230 nan 0.000 0.443 127 G N 1.393 110.161 108.800 -0.053 0.000 2.372 127 G HA2 -0.280 3.680 3.960 0.000 0.000 0.297 127 G HA3 -0.280 3.680 3.960 0.000 0.000 0.297 127 G C -0.056 174.836 174.900 -0.013 0.000 1.005 127 G CA 0.163 45.245 45.100 -0.030 0.000 1.173 127 G HN 0.355 nan 8.290 nan 0.000 0.511 128 L N -0.690 120.529 121.223 -0.007 0.000 2.342 128 L HA 0.495 4.835 4.340 0.000 0.000 0.271 128 L C 0.672 177.548 176.870 0.010 0.000 1.008 128 L CA -1.160 53.687 54.840 0.012 0.000 0.818 128 L CB 1.804 43.879 42.059 0.028 0.000 1.296 128 L HN 0.041 nan 8.230 nan 0.000 0.427 129 K N 1.667 122.079 120.400 0.019 0.000 2.336 129 K HA 0.160 4.480 4.320 0.000 0.000 0.290 129 K C -0.569 176.039 176.600 0.013 0.000 1.067 129 K CA -0.199 56.096 56.287 0.013 0.000 0.962 129 K CB 0.585 33.096 32.500 0.019 0.000 1.008 129 K HN 0.469 nan 8.250 nan 0.000 0.467 130 C N 4.998 124.294 119.300 -0.006 0.000 2.369 130 C HA 0.420 4.880 4.460 0.000 0.000 0.358 130 C C -0.034 174.934 174.990 -0.036 0.000 1.274 130 C CA -0.677 58.331 59.018 -0.016 0.000 1.935 130 C CB -0.386 27.334 27.740 -0.033 0.000 2.431 130 C HN 0.945 nan 8.230 nan 0.000 0.545 131 R N 5.917 126.392 120.500 -0.041 0.000 2.513 131 R HA 0.769 5.109 4.340 0.000 0.000 0.301 131 R C -1.747 174.475 176.300 -0.131 0.000 0.968 131 R CA -0.676 55.360 56.100 -0.106 0.000 0.872 131 R CB 0.803 31.033 30.300 -0.117 0.000 1.177 131 R HN 0.712 nan 8.270 nan 0.000 0.444 132 I N 3.832 124.294 120.570 -0.179 0.000 2.389 132 I HA 0.297 4.468 4.170 0.000 0.000 0.288 132 I C -0.769 175.229 176.117 -0.198 0.000 0.999 132 I CA -1.203 60.025 61.300 -0.121 0.000 1.129 132 I CB 1.345 39.298 38.000 -0.079 0.000 1.288 132 I HN 0.559 nan 8.210 nan 0.000 0.444 133 Y N 6.277 126.582 120.300 0.007 0.000 2.346 133 Y HA 0.486 5.036 4.550 0.000 0.000 0.330 133 Y C 0.294 176.188 175.900 -0.010 0.000 1.178 133 Y CA 0.022 58.119 58.100 -0.004 0.000 1.331 133 Y CB 1.178 39.634 38.460 -0.006 0.000 1.253 133 Y HN 0.497 nan 8.280 nan 0.000 0.529 134 M N 2.053 121.708 119.600 0.092 0.000 2.322 134 M HA 0.506 4.986 4.480 0.000 0.000 0.286 134 M C -0.365 175.938 176.300 0.006 0.000 1.111 134 M CA -0.555 54.769 55.300 0.040 0.000 0.941 134 M CB 1.494 34.096 32.600 0.003 0.000 1.671 134 M HN 0.768 nan 8.290 nan 0.000 0.470 135 G N 2.121 110.921 108.800 0.001 0.000 2.353 135 G HA2 0.354 4.314 3.960 0.000 0.000 0.239 135 G HA3 0.354 4.314 3.960 0.000 0.000 0.239 135 G C 0.773 175.627 174.900 -0.076 0.000 1.295 135 G CA 0.271 45.352 45.100 -0.032 0.000 0.884 135 G HN 1.072 nan 8.290 nan 0.000 0.537 136 A N 2.560 125.280 122.820 -0.166 0.000 1.940 136 A HA -0.094 4.226 4.320 0.000 0.000 0.219 136 A C 2.358 179.902 177.584 -0.066 0.000 1.176 136 A CA 1.874 53.779 52.037 -0.220 0.000 0.631 136 A CB -0.286 18.416 19.000 -0.496 0.000 0.814 136 A HN 0.718 nan 8.150 nan 0.000 0.446 137 K N -0.373 120.014 120.400 -0.023 0.000 2.032 137 K HA -0.171 4.149 4.320 0.000 0.000 0.209 137 K C 1.549 178.156 176.600 0.013 0.000 1.048 137 K CA 1.550 57.844 56.287 0.012 0.000 0.927 137 K CB -0.309 32.205 32.500 0.023 0.000 0.712 137 K HN 0.478 nan 8.250 nan 0.000 0.441 138 D N 0.560 120.963 120.400 0.006 0.000 2.117 138 D HA -0.110 4.530 4.640 0.000 0.000 0.198 138 D C 2.016 178.322 176.300 0.011 0.000 0.982 138 D CA 0.953 54.961 54.000 0.014 0.000 0.828 138 D CB -0.109 40.699 40.800 0.013 0.000 0.967 138 D HN -0.063 nan 8.370 nan 0.000 0.464 139 V N 1.153 121.063 119.914 -0.006 0.000 2.469 139 V HA -0.231 3.889 4.120 0.000 0.000 0.251 139 V C 2.328 178.429 176.094 0.013 0.000 1.064 139 V CA 1.584 63.882 62.300 -0.003 0.000 1.066 139 V CB -0.360 31.446 31.823 -0.027 0.000 0.667 139 V HN 0.042 nan 8.190 nan 0.000 0.461 140 E N 0.173 120.382 120.200 0.015 0.000 2.076 140 E HA -0.087 4.264 4.350 0.000 0.000 0.190 140 E C 2.386 179.005 176.600 0.032 0.000 0.979 140 E CA 0.917 57.332 56.400 0.025 0.000 0.807 140 E CB -0.205 29.512 29.700 0.029 0.000 0.761 140 E HN 0.498 nan 8.360 nan 0.000 0.454 141 R N -0.100 120.420 120.500 0.035 0.000 2.237 141 R HA 0.023 4.364 4.340 0.000 0.000 0.219 141 R C 0.458 176.790 176.300 0.053 0.000 1.080 141 R CA 0.718 56.845 56.100 0.045 0.000 0.995 141 R CB 0.193 30.520 30.300 0.045 0.000 0.875 141 R HN 0.047 nan 8.270 nan 0.000 0.462 142 Q N -0.309 119.518 119.800 0.045 0.000 2.354 142 Q HA 0.252 4.592 4.340 0.000 0.000 0.372 142 Q C 0.440 176.474 176.000 0.055 0.000 0.923 142 Q CA -0.061 55.771 55.803 0.048 0.000 1.123 142 Q CB 1.409 30.167 28.738 0.033 0.000 1.298 142 Q HN 0.079 nan 8.270 nan 0.000 0.419 143 S N 1.660 117.397 115.700 0.063 0.000 2.368 143 S HA -0.161 4.309 4.470 0.000 0.000 0.226 143 S C -0.726 173.940 174.600 0.111 0.000 1.044 143 S CA 1.592 59.834 58.200 0.069 0.000 1.062 143 S CB -0.955 62.274 63.200 0.049 0.000 0.931 143 S HN 0.363 nan 8.310 nan 0.000 0.440 144 P HA -0.089 nan 4.420 nan 0.000 0.214 144 P C 1.080 178.451 177.300 0.119 0.000 1.169 144 P CA 1.154 64.338 63.100 0.140 0.000 0.908 144 P CB -0.156 31.593 31.700 0.083 0.000 0.791 145 N N -0.918 117.815 118.700 0.055 0.000 2.205 145 N HA -0.100 4.640 4.740 0.000 0.000 0.186 145 N C 1.707 177.234 175.510 0.030 0.000 1.015 145 N CA 0.861 53.922 53.050 0.018 0.000 0.862 145 N CB -1.148 37.337 38.487 -0.003 0.000 0.986 145 N HN 0.007 nan 8.380 nan 0.000 0.429 146 V N 0.741 120.694 119.914 0.064 0.000 2.427 146 V HA -0.175 3.945 4.120 0.000 0.000 0.248 146 V C 1.968 178.137 176.094 0.125 0.000 1.051 146 V CA 1.079 63.419 62.300 0.068 0.000 1.048 146 V CB -0.609 31.256 31.823 0.070 0.000 0.666 146 V HN 0.152 nan 8.190 nan 0.000 0.456 147 F N 1.266 121.208 119.950 -0.012 0.000 2.186 147 F HA -0.069 4.458 4.527 0.000 0.000 0.299 147 F C 2.463 178.255 175.800 -0.014 0.000 1.090 147 F CA 1.388 59.382 58.000 -0.010 0.000 1.307 147 F CB -0.430 38.568 39.000 -0.002 0.000 1.019 147 F HN 0.009 nan 8.300 nan 0.000 0.489 148 R N -0.410 120.008 120.500 -0.136 0.000 2.073 148 R HA -0.183 4.157 4.340 0.000 0.000 0.234 148 R C 2.338 178.524 176.300 -0.190 0.000 1.134 148 R CA 2.034 57.998 56.100 -0.227 0.000 0.952 148 R CB -0.494 29.736 30.300 -0.118 0.000 0.850 148 R HN 0.317 nan 8.270 nan 0.000 0.433 149 M N 0.028 119.562 119.600 -0.109 0.000 2.149 149 M HA -0.188 4.292 4.480 0.000 0.000 0.261 149 M C 2.225 178.470 176.300 -0.093 0.000 1.064 149 M CA 1.590 56.836 55.300 -0.090 0.000 1.102 149 M CB -0.226 32.336 32.600 -0.063 0.000 1.369 149 M HN 0.062 nan 8.290 nan 0.000 0.408 150 R N 0.450 120.899 120.500 -0.085 0.000 2.075 150 R HA -0.014 4.326 4.340 0.000 0.000 0.232 150 R C 2.134 178.356 176.300 -0.130 0.000 1.126 150 R CA 1.218 57.282 56.100 -0.059 0.000 0.963 150 R CB -0.924 29.406 30.300 0.049 0.000 0.858 150 R HN 0.434 nan 8.270 nan 0.000 0.435 151 L N 0.170 121.215 121.223 -0.297 0.000 2.131 151 L HA -0.106 4.234 4.340 0.000 0.000 0.210 151 L C 2.147 178.920 176.870 -0.162 0.000 1.092 151 L CA 1.034 55.692 54.840 -0.303 0.000 0.759 151 L CB -0.239 41.523 42.059 -0.495 0.000 0.903 151 L HN 0.117 nan 8.230 nan 0.000 0.435 152 M N -0.559 118.958 119.600 -0.138 0.000 2.639 152 M HA 0.110 4.591 4.480 0.000 0.000 0.220 152 M C 1.172 177.437 176.300 -0.059 0.000 1.155 152 M CA 0.498 55.750 55.300 -0.080 0.000 1.003 152 M CB 0.025 32.583 32.600 -0.071 0.000 1.725 152 M HN 0.269 nan 8.290 nan 0.000 0.489 153 G N -0.055 108.709 108.800 -0.061 0.000 2.166 153 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 153 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 153 G C 0.167 175.044 174.900 -0.039 0.000 0.986 153 G CA 0.215 45.291 45.100 -0.041 0.000 0.683 153 G HN 0.763 nan 8.290 nan 0.000 0.527 154 A N -0.333 122.457 122.820 -0.049 0.000 2.293 154 A HA 0.719 5.039 4.320 0.000 0.000 0.302 154 A C 0.350 177.904 177.584 -0.051 0.000 1.119 154 A CA 0.311 52.317 52.037 -0.051 0.000 0.823 154 A CB 0.700 19.661 19.000 -0.064 0.000 1.097 154 A HN 0.772 nan 8.150 nan 0.000 0.491 155 E N 1.727 121.891 120.200 -0.060 0.000 2.115 155 E HA 0.460 4.811 4.350 0.000 0.000 0.282 155 E C -1.398 175.139 176.600 -0.104 0.000 0.987 155 E CA -0.486 55.873 56.400 -0.068 0.000 0.797 155 E CB 0.927 30.585 29.700 -0.070 0.000 1.086 155 E HN 0.329 nan 8.360 nan 0.000 0.397 156 V N 7.039 126.903 119.914 -0.084 0.000 2.385 156 V HA 0.236 4.356 4.120 0.000 0.000 0.269 156 V C 0.260 176.279 176.094 -0.125 0.000 1.043 156 V CA -0.418 61.822 62.300 -0.101 0.000 0.906 156 V CB 0.812 32.605 31.823 -0.052 0.000 0.995 156 V HN 0.700 nan 8.190 nan 0.000 0.467 157 I N 8.446 128.884 120.570 -0.221 0.000 2.307 157 I HA 0.292 4.462 4.170 0.000 0.000 0.287 157 I C -2.017 174.038 176.117 -0.103 0.000 1.054 157 I CA -1.886 59.287 61.300 -0.212 0.000 1.218 157 I CB 1.660 39.384 38.000 -0.460 0.000 1.398 157 I HN 0.419 nan 8.210 nan 0.000 0.475 158 P HA 0.041 nan 4.420 nan 0.000 0.267 158 P C -0.464 176.780 177.300 -0.093 0.000 1.205 158 P CA 0.052 63.091 63.100 -0.102 0.000 0.765 158 P CB 1.315 32.926 31.700 -0.148 0.000 0.828 159 V N 5.342 125.204 119.914 -0.087 0.000 2.394 159 V HA 0.145 4.265 4.120 0.000 0.000 0.282 159 V C 1.294 177.316 176.094 -0.120 0.000 1.031 159 V CA -0.213 62.078 62.300 -0.015 0.000 0.881 159 V CB 0.633 32.492 31.823 0.060 0.000 0.982 159 V HN 0.643 nan 8.190 nan 0.000 0.451 160 H N 1.568 120.667 119.070 0.049 0.000 2.652 160 H HA 0.175 4.731 4.556 0.000 0.000 0.274 160 H C 1.270 176.613 175.328 0.024 0.000 1.021 160 H CA 0.344 56.412 56.048 0.033 0.000 1.187 160 H CB 0.906 30.686 29.762 0.030 0.000 1.505 160 H HN 0.705 nan 8.280 nan 0.000 0.530 161 S N -0.513 115.259 115.700 0.121 0.000 2.634 161 S HA 0.436 4.906 4.470 0.000 0.000 0.261 161 S C 1.338 175.967 174.600 0.047 0.000 1.271 161 S CA 0.077 58.320 58.200 0.071 0.000 0.985 161 S CB 1.789 65.016 63.200 0.043 0.000 0.968 161 S HN 0.498 nan 8.310 nan 0.000 0.568 162 G N 1.417 110.236 108.800 0.032 0.000 2.651 162 G HA2 -0.355 3.605 3.960 0.000 0.000 0.315 162 G HA3 -0.355 3.605 3.960 0.000 0.000 0.315 162 G C 0.817 175.735 174.900 0.029 0.000 1.258 162 G CA 1.171 46.284 45.100 0.023 0.000 1.002 162 G HN 2.057 nan 8.290 nan 0.000 0.551 163 S N 0.328 116.042 115.700 0.023 0.000 2.597 163 S HA 0.551 5.021 4.470 0.000 0.000 0.224 163 S C 1.473 176.091 174.600 0.029 0.000 0.955 163 S CA 1.218 59.434 58.200 0.027 0.000 0.933 163 S CB 0.268 63.481 63.200 0.021 0.000 0.788 163 S HN 2.573 nan 8.310 nan 0.000 0.488 164 A N -0.197 122.640 122.820 0.029 0.000 2.783 164 A HA -0.143 4.177 4.320 0.000 0.000 0.292 164 A C 0.624 178.207 177.584 -0.003 0.000 1.495 164 A CA 1.258 53.302 52.037 0.012 0.000 0.787 164 A CB -2.474 16.546 19.000 0.033 0.000 1.017 164 A HN 0.801 nan 8.150 nan 0.000 0.516 165 T N -2.312 112.244 114.554 0.003 0.000 2.693 165 T HA 0.572 4.922 4.350 0.000 0.000 0.278 165 T C 1.298 175.998 174.700 0.001 0.000 0.994 165 T CA -0.017 62.087 62.100 0.005 0.000 1.033 165 T CB 0.545 69.423 68.868 0.016 0.000 1.342 165 T HN 0.886 nan 8.240 nan 0.000 0.538 166 L N 1.410 122.638 121.223 0.008 0.000 2.034 166 L HA -0.163 4.177 4.340 0.000 0.000 0.217 166 L C 2.233 179.082 176.870 -0.034 0.000 1.077 166 L CA 2.281 57.122 54.840 0.003 0.000 0.769 166 L CB -0.848 41.226 42.059 0.025 0.000 0.890 166 L HN 0.663 nan 8.230 nan 0.000 0.435 167 K N 0.139 120.520 120.400 -0.032 0.000 2.032 167 K HA -0.178 4.142 4.320 0.000 0.000 0.209 167 K C 1.695 178.239 176.600 -0.093 0.000 1.048 167 K CA 1.815 58.060 56.287 -0.070 0.000 0.927 167 K CB -1.019 31.471 32.500 -0.018 0.000 0.712 167 K HN 0.531 nan 8.250 nan 0.000 0.441 168 D N 1.172 121.541 120.400 -0.052 0.000 2.117 168 D HA -0.084 4.556 4.640 0.000 0.000 0.198 168 D C 1.930 178.192 176.300 -0.063 0.000 0.982 168 D CA 1.360 55.330 54.000 -0.050 0.000 0.828 168 D CB -0.068 40.721 40.800 -0.018 0.000 0.967 168 D HN 0.221 nan 8.370 nan 0.000 0.464 169 A N 0.893 123.693 122.820 -0.033 0.000 1.933 169 A HA -0.177 4.143 4.320 0.000 0.000 0.218 169 A C 2.502 180.050 177.584 -0.061 0.000 1.175 169 A CA 1.268 53.311 52.037 0.009 0.000 0.628 169 A CB -1.069 17.969 19.000 0.064 0.000 0.814 169 A HN 0.402 nan 8.150 nan 0.000 0.444 170 C N -0.260 118.976 119.300 -0.106 0.000 2.453 170 C HA -0.111 4.349 4.460 0.000 0.000 0.277 170 C C 2.645 177.508 174.990 -0.212 0.000 1.262 170 C CA 1.546 60.456 59.018 -0.178 0.000 1.718 170 C CB -1.462 26.066 27.740 -0.354 0.000 2.031 170 C HN 0.767 nan 8.230 nan 0.000 0.480 171 N N 0.528 119.109 118.700 -0.198 0.000 2.084 171 N HA -0.178 4.562 4.740 0.000 0.000 0.190 171 N C 1.711 177.091 175.510 -0.216 0.000 1.030 171 N CA 2.138 55.085 53.050 -0.171 0.000 0.849 171 N CB -0.388 38.025 38.487 -0.124 0.000 1.012 171 N HN 0.518 nan 8.380 nan 0.000 0.423 172 E N -0.038 119.998 120.200 -0.274 0.000 2.118 172 E HA -0.048 4.303 4.350 0.000 0.000 0.195 172 E C 1.767 177.939 176.600 -0.713 0.000 0.992 172 E CA 1.190 57.332 56.400 -0.429 0.000 0.804 172 E CB -0.569 28.864 29.700 -0.445 0.000 0.741 172 E HN 0.478 nan 8.360 nan 0.000 0.458 173 A N 0.203 122.587 122.820 -0.728 0.000 1.865 173 A HA -0.183 4.137 4.320 0.000 0.000 0.217 173 A C 2.060 179.365 177.584 -0.464 0.000 1.191 173 A CA 1.456 53.117 52.037 -0.627 0.000 0.623 173 A CB -0.761 18.065 19.000 -0.290 0.000 0.826 173 A HN 0.322 nan 8.150 nan 0.000 0.444 174 L N -0.145 120.837 121.223 -0.401 0.000 2.083 174 L HA -0.117 4.223 4.340 0.000 0.000 0.209 174 L C 2.583 179.410 176.870 -0.071 0.000 1.083 174 L CA 1.729 56.436 54.840 -0.223 0.000 0.752 174 L CB -0.954 41.048 42.059 -0.095 0.000 0.899 174 L HN 0.391 nan 8.230 nan 0.000 0.433 175 R N -0.882 119.546 120.500 -0.121 0.000 2.092 175 R HA -0.157 4.183 4.340 0.000 0.000 0.231 175 R C 1.950 178.231 176.300 -0.031 0.000 1.119 175 R CA 1.195 57.255 56.100 -0.067 0.000 0.970 175 R CB -0.441 29.805 30.300 -0.090 0.000 0.864 175 R HN 0.362 nan 8.270 nan 0.000 0.440 176 D N 0.321 120.679 120.400 -0.069 0.000 2.088 176 D HA -0.226 4.414 4.640 0.000 0.000 0.191 176 D C 1.609 177.999 176.300 0.151 0.000 0.992 176 D CA 1.135 55.160 54.000 0.041 0.000 0.831 176 D CB -0.246 40.592 40.800 0.064 0.000 0.973 176 D HN 0.168 nan 8.370 nan 0.000 0.447 177 W N 1.722 122.985 121.300 -0.062 0.000 2.321 177 W HA -0.191 4.469 4.660 0.000 0.000 0.306 177 W C 2.762 179.360 176.519 0.132 0.000 1.217 177 W CA 2.167 59.529 57.345 0.027 0.000 1.257 177 W CB -0.808 28.611 29.460 -0.068 0.000 1.145 177 W HN -0.048 nan 8.180 nan 0.000 0.509 178 S N -0.518 115.234 115.700 0.087 0.000 2.389 178 S HA -0.227 4.243 4.470 0.000 0.000 0.231 178 S C 1.821 176.447 174.600 0.043 0.000 1.052 178 S CA 1.777 59.983 58.200 0.010 0.000 1.053 178 S CB -1.094 62.115 63.200 0.015 0.000 0.886 178 S HN 0.471 nan 8.310 nan 0.000 0.456 179 G N -0.349 108.459 108.800 0.014 0.000 3.159 179 G HA2 0.240 4.200 3.960 0.000 0.000 0.232 179 G HA3 0.240 4.200 3.960 0.000 0.000 0.232 179 G C 0.819 175.662 174.900 -0.095 0.000 1.116 179 G CA 0.483 45.555 45.100 -0.047 0.000 0.767 179 G HN 0.592 nan 8.290 nan 0.000 0.547 180 S N -0.510 115.171 115.700 -0.032 0.000 2.780 180 S HA 0.075 4.545 4.470 0.000 0.000 0.248 180 S C 1.631 176.260 174.600 0.048 0.000 1.036 180 S CA -0.173 58.029 58.200 0.004 0.000 1.061 180 S CB -0.628 62.650 63.200 0.130 0.000 1.037 180 S HN 0.468 nan 8.310 nan 0.000 0.584 181 Y N 1.454 121.689 120.300 -0.108 0.000 2.556 181 Y HA 0.173 4.723 4.550 0.000 0.000 0.290 181 Y C 1.722 177.663 175.900 0.068 0.000 1.149 181 Y CA 0.910 58.949 58.100 -0.102 0.000 1.329 181 Y CB -0.666 37.346 38.460 -0.746 0.000 0.975 181 Y HN 0.325 nan 8.280 nan 0.000 0.561 182 E N 0.861 120.927 120.200 -0.223 0.000 2.110 182 E HA -0.135 4.215 4.350 0.000 0.000 0.193 182 E C 1.838 178.469 176.600 0.052 0.000 0.988 182 E CA 2.247 58.576 56.400 -0.119 0.000 0.804 182 E CB -0.019 29.552 29.700 -0.215 0.000 0.745 182 E HN 0.646 nan 8.360 nan 0.000 0.458 183 T N -3.587 111.017 114.554 0.085 0.000 3.058 183 T HA 0.547 4.897 4.350 0.000 0.000 0.278 183 T C 0.033 174.843 174.700 0.183 0.000 0.974 183 T CA -0.058 62.111 62.100 0.116 0.000 0.893 183 T CB 1.006 69.916 68.868 0.069 0.000 1.138 183 T HN 0.101 nan 8.240 nan 0.000 0.529 184 A N 1.385 124.372 122.820 0.279 0.000 2.343 184 A HA 0.682 5.003 4.320 0.000 0.000 0.308 184 A C -1.102 176.801 177.584 0.532 0.000 1.092 184 A CA -0.710 51.532 52.037 0.342 0.000 0.751 184 A CB 0.841 20.032 19.000 0.317 0.000 1.203 184 A HN 0.567 nan 8.150 nan 0.000 0.452 185 H N 1.453 120.696 119.070 0.288 0.000 2.473 185 H HA 0.487 5.043 4.556 0.000 0.000 0.327 185 H C -1.474 173.848 175.328 -0.010 0.000 1.105 185 H CA -0.561 55.627 56.048 0.233 0.000 1.280 185 H CB 0.743 30.600 29.762 0.158 0.000 1.450 185 H HN 0.556 nan 8.280 nan 0.000 0.492 186 Y N 6.013 125.549 120.300 -1.273 0.000 2.535 186 Y HA 0.201 4.751 4.550 0.000 0.000 0.349 186 Y C -0.332 174.904 175.900 -1.107 0.000 0.992 186 Y CA -1.130 56.211 58.100 -1.265 0.000 1.248 186 Y CB 0.115 37.481 38.460 -1.825 0.000 1.124 186 Y HN 0.779 nan 8.280 nan 0.000 0.520 187 M N 8.459 127.537 119.600 -0.870 0.000 2.821 187 M HA 0.180 4.660 4.480 0.000 0.000 0.305 187 M C -0.919 175.001 176.300 -0.632 0.000 1.466 187 M CA -0.104 54.871 55.300 -0.542 0.000 1.526 187 M CB -0.299 32.207 32.600 -0.156 0.000 1.321 187 M HN 0.719 nan 8.290 nan 0.000 0.492 188 L N 3.637 124.234 121.223 -1.044 0.000 2.455 188 L HA 0.196 4.536 4.340 0.000 0.000 0.272 188 L C 1.315 177.828 176.870 -0.595 0.000 1.174 188 L CA 0.088 54.320 54.840 -1.013 0.000 0.869 188 L CB 0.985 42.222 42.059 -1.369 0.000 1.130 188 L HN 0.804 nan 8.230 nan 0.000 0.474 189 G N 2.435 110.771 108.800 -0.773 0.000 2.776 189 G HA2 -0.023 3.937 3.960 0.000 0.000 0.209 189 G HA3 -0.023 3.937 3.960 0.000 0.000 0.209 189 G C 0.480 175.030 174.900 -0.584 0.000 1.145 189 G CA 0.805 45.125 45.100 -1.299 0.000 0.791 189 G HN 0.606 nan 8.290 nan 0.000 0.530 190 T N -2.476 111.859 114.554 -0.364 0.000 2.739 190 T HA 0.508 4.858 4.350 0.000 0.000 0.303 190 T C -0.590 174.006 174.700 -0.172 0.000 1.389 190 T CA 0.221 62.180 62.100 -0.236 0.000 1.001 190 T CB 0.976 69.665 68.868 -0.298 0.000 1.436 190 T HN 0.314 nan 8.240 nan 0.000 0.500 191 A N 1.259 124.009 122.820 -0.115 0.000 3.029 191 A HA 0.684 5.004 4.320 0.000 0.000 0.251 191 A C 0.642 178.176 177.584 -0.084 0.000 1.749 191 A CA 0.573 52.563 52.037 -0.077 0.000 1.386 191 A CB -1.741 17.236 19.000 -0.037 0.000 1.043 191 A HN 1.276 nan 8.150 nan 0.000 0.638 192 A N -0.867 121.880 122.820 -0.122 0.000 2.534 192 A HA 0.955 5.275 4.320 0.000 0.000 0.300 192 A C 0.423 177.829 177.584 -0.296 0.000 1.223 192 A CA -0.007 51.969 52.037 -0.101 0.000 0.666 192 A CB 0.109 19.128 19.000 0.031 0.000 1.316 192 A HN 2.318 nan 8.150 nan 0.000 0.468 193 G N -1.345 107.218 108.800 -0.395 0.000 2.660 193 G HA2 0.126 4.086 3.960 0.000 0.000 0.247 193 G HA3 0.126 4.086 3.960 0.000 0.000 0.247 193 G C -3.049 171.720 174.900 -0.218 0.000 1.328 193 G CA -0.183 44.472 45.100 -0.742 0.000 0.884 193 G HN 1.072 nan 8.290 nan 0.000 0.531 194 P HA 0.274 nan 4.420 nan 0.000 0.274 194 P C -0.216 177.159 177.300 0.125 0.000 1.237 194 P CA -0.005 63.136 63.100 0.068 0.000 0.793 194 P CB 0.765 32.536 31.700 0.119 0.000 0.977 195 H N 3.737 122.809 119.070 0.003 0.000 2.871 195 H HA 0.085 4.641 4.556 0.000 0.000 0.355 195 H C -1.467 173.831 175.328 -0.050 0.000 1.092 195 H CA -0.888 55.141 56.048 -0.031 0.000 1.420 195 H CB 0.326 30.040 29.762 -0.080 0.000 1.400 195 H HN 0.257 nan 8.280 nan 0.000 0.604 196 P HA -0.034 nan 4.420 nan 0.000 0.257 196 P C 0.297 177.231 177.300 -0.610 0.000 1.325 196 P CA 0.342 62.775 63.100 -1.111 0.000 0.850 196 P CB -0.025 31.040 31.700 -1.058 0.000 1.324 197 Y N 1.751 121.863 120.300 -0.312 0.000 2.097 197 Y HA -0.103 4.447 4.550 0.000 0.000 0.282 197 Y C -0.174 175.588 175.900 -0.229 0.000 1.152 197 Y CA 2.070 59.995 58.100 -0.291 0.000 1.136 197 Y CB -2.451 35.839 38.460 -0.283 0.000 0.975 197 Y HN 0.155 nan 8.280 nan 0.000 0.498 198 P HA -0.154 nan 4.420 nan 0.000 0.217 198 P C 1.405 178.727 177.300 0.037 0.000 1.148 198 P CA 2.387 65.499 63.100 0.020 0.000 0.828 198 P CB -0.068 31.682 31.700 0.083 0.000 0.783 199 T N -1.073 113.511 114.554 0.051 0.000 2.770 199 T HA 0.003 4.353 4.350 0.000 0.000 0.258 199 T C 1.770 176.317 174.700 -0.254 0.000 1.039 199 T CA 0.825 62.944 62.100 0.031 0.000 1.143 199 T CB -0.785 68.126 68.868 0.072 0.000 0.866 199 T HN 0.042 nan 8.240 nan 0.000 0.428 200 I N 1.102 121.288 120.570 -0.640 0.000 2.163 200 I HA -0.170 4.000 4.170 0.000 0.000 0.243 200 I C 2.469 178.229 176.117 -0.594 0.000 1.085 200 I CA 1.055 61.686 61.300 -1.114 0.000 1.347 200 I CB -0.462 36.800 38.000 -1.230 0.000 1.044 200 I HN 0.078 nan 8.210 nan 0.000 0.408 201 V N 0.848 120.613 119.914 -0.249 0.000 2.407 201 V HA -0.269 3.851 4.120 0.000 0.000 0.248 201 V C 2.639 178.747 176.094 0.023 0.000 1.055 201 V CA 1.861 64.139 62.300 -0.037 0.000 1.049 201 V CB -0.802 31.018 31.823 -0.006 0.000 0.662 201 V HN 0.432 nan 8.190 nan 0.000 0.455 202 R N 0.111 120.605 120.500 -0.010 0.000 2.073 202 R HA -0.179 4.162 4.340 0.000 0.000 0.234 202 R C 2.240 178.600 176.300 0.099 0.000 1.134 202 R CA 1.699 57.829 56.100 0.051 0.000 0.952 202 R CB -0.174 30.163 30.300 0.061 0.000 0.850 202 R HN 0.436 nan 8.270 nan 0.000 0.433 203 E N -0.005 120.228 120.200 0.054 0.000 2.150 203 E HA -0.149 4.201 4.350 0.000 0.000 0.193 203 E C 1.576 178.381 176.600 0.341 0.000 0.985 203 E CA 0.859 57.349 56.400 0.150 0.000 0.814 203 E CB -0.131 29.672 29.700 0.172 0.000 0.752 203 E HN 0.338 nan 8.360 nan 0.000 0.466 204 F N 0.496 120.597 119.950 0.251 0.000 2.797 204 F HA 0.086 4.613 4.527 0.000 0.000 0.302 204 F C 1.943 177.914 175.800 0.285 0.000 1.130 204 F CA 0.434 58.647 58.000 0.356 0.000 1.387 204 F CB 0.220 39.386 39.000 0.276 0.000 1.107 204 F HN -0.039 nan 8.300 nan 0.000 0.577 205 Q N -0.400 119.616 119.800 0.360 0.000 2.280 205 Q HA 0.082 4.422 4.340 0.000 0.000 0.244 205 Q C 2.150 178.255 176.000 0.174 0.000 0.847 205 Q CA 0.029 55.979 55.803 0.245 0.000 0.945 205 Q CB 0.079 28.934 28.738 0.195 0.000 1.115 205 Q HN 0.472 nan 8.270 nan 0.000 0.513 206 R N 1.318 121.923 120.500 0.175 0.000 2.316 206 R HA -0.101 4.240 4.340 0.000 0.000 0.232 206 R C 1.882 178.237 176.300 0.091 0.000 1.137 206 R CA 1.364 57.541 56.100 0.128 0.000 1.012 206 R CB -0.460 29.917 30.300 0.128 0.000 0.859 206 R HN 0.137 nan 8.270 nan 0.000 0.474 207 M N 1.038 120.690 119.600 0.087 0.000 2.374 207 M HA -0.048 4.432 4.480 0.000 0.000 0.264 207 M C 2.025 178.347 176.300 0.036 0.000 1.067 207 M CA 1.461 56.781 55.300 0.034 0.000 1.103 207 M CB -0.791 31.799 32.600 -0.017 0.000 1.402 207 M HN 0.417 nan 8.290 nan 0.000 0.444 208 I N 0.432 121.041 120.570 0.065 0.000 2.286 208 I HA 0.004 4.174 4.170 0.000 0.000 0.245 208 I C 2.229 178.403 176.117 0.095 0.000 1.104 208 I CA 1.775 63.118 61.300 0.072 0.000 1.397 208 I CB -0.758 37.289 38.000 0.078 0.000 1.072 208 I HN 0.269 nan 8.210 nan 0.000 0.417 209 G N 0.629 109.497 108.800 0.113 0.000 2.418 209 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 209 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 209 G C 1.419 176.315 174.900 -0.008 0.000 1.158 209 G CA 0.864 46.059 45.100 0.159 0.000 0.771 209 G HN 0.542 nan 8.290 nan 0.000 0.545 210 E N 0.579 120.751 120.200 -0.047 0.000 2.021 210 E HA -0.160 4.190 4.350 0.000 0.000 0.200 210 E C 2.489 179.058 176.600 -0.052 0.000 1.015 210 E CA 1.420 57.766 56.400 -0.090 0.000 0.824 210 E CB -0.194 29.479 29.700 -0.046 0.000 0.762 210 E HN 0.561 nan 8.360 nan 0.000 0.454 211 E N 0.205 120.399 120.200 -0.010 0.000 2.097 211 E HA -0.213 4.137 4.350 0.000 0.000 0.196 211 E C 2.228 178.840 176.600 0.021 0.000 1.000 211 E CA 1.585 57.985 56.400 0.001 0.000 0.804 211 E CB -0.326 29.379 29.700 0.009 0.000 0.740 211 E HN 0.244 nan 8.360 nan 0.000 0.454 212 T N 1.640 116.235 114.554 0.068 0.000 2.607 212 T HA -0.243 4.107 4.350 0.000 0.000 0.267 212 T C 1.848 176.631 174.700 0.137 0.000 1.049 212 T CA 1.770 63.943 62.100 0.122 0.000 1.162 212 T CB -0.257 68.764 68.868 0.256 0.000 0.863 212 T HN 0.207 nan 8.240 nan 0.000 0.424 213 K N 1.230 121.730 120.400 0.167 0.000 2.020 213 K HA -0.181 4.139 4.320 0.000 0.000 0.212 213 K C 2.512 179.129 176.600 0.029 0.000 1.050 213 K CA 1.619 57.981 56.287 0.124 0.000 0.929 213 K CB -0.490 31.876 32.500 -0.223 0.000 0.714 213 K HN 0.275 nan 8.250 nan 0.000 0.443 214 A N 1.209 124.019 122.820 -0.016 0.000 1.859 214 A HA -0.276 4.044 4.320 0.000 0.000 0.217 214 A C 2.114 179.686 177.584 -0.020 0.000 1.198 214 A CA 2.101 54.126 52.037 -0.020 0.000 0.629 214 A CB -0.838 18.147 19.000 -0.025 0.000 0.830 214 A HN 0.602 nan 8.150 nan 0.000 0.446 215 Q N -1.315 118.470 119.800 -0.025 0.000 2.135 215 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 215 Q C 1.999 177.936 176.000 -0.106 0.000 0.981 215 Q CA 1.251 57.023 55.803 -0.051 0.000 0.856 215 Q CB -0.288 28.421 28.738 -0.049 0.000 0.902 215 Q HN 0.587 nan 8.270 nan 0.000 0.425 216 I N 0.368 120.870 120.570 -0.112 0.000 2.394 216 I HA -0.182 3.989 4.170 0.000 0.000 0.251 216 I C 1.684 177.746 176.117 -0.092 0.000 1.136 216 I CA 0.976 62.168 61.300 -0.179 0.000 1.425 216 I CB -0.400 37.538 38.000 -0.104 0.000 1.079 216 I HN 0.192 nan 8.210 nan 0.000 0.425 217 L N 0.393 121.595 121.223 -0.035 0.000 2.007 217 L HA -0.140 4.200 4.340 0.000 0.000 0.205 217 L C 2.504 179.362 176.870 -0.019 0.000 1.073 217 L CA 1.639 56.470 54.840 -0.014 0.000 0.744 217 L CB -1.480 40.578 42.059 -0.002 0.000 0.898 217 L HN 0.307 nan 8.230 nan 0.000 0.435 218 E N -0.441 119.746 120.200 -0.022 0.000 2.147 218 E HA -0.268 4.082 4.350 0.000 0.000 0.199 218 E C 2.227 178.821 176.600 -0.009 0.000 1.005 218 E CA 1.459 57.851 56.400 -0.013 0.000 0.810 218 E CB 0.126 29.819 29.700 -0.013 0.000 0.736 218 E HN 0.348 nan 8.360 nan 0.000 0.460 219 R N -0.977 119.505 120.500 -0.030 0.000 2.237 219 R HA 0.062 4.402 4.340 0.000 0.000 0.195 219 R C 1.414 177.729 176.300 0.024 0.000 0.956 219 R CA 0.475 56.574 56.100 -0.002 0.000 1.029 219 R CB 0.500 30.788 30.300 -0.020 0.000 0.972 219 R HN 0.031 nan 8.270 nan 0.000 0.493 220 E N -1.380 118.814 120.200 -0.009 0.000 2.541 220 E HA 0.134 4.484 4.350 0.000 0.000 0.219 220 E C 0.713 177.324 176.600 0.019 0.000 0.922 220 E CA 0.578 56.994 56.400 0.026 0.000 1.095 220 E CB 1.586 31.301 29.700 0.024 0.000 1.112 220 E HN 0.363 nan 8.360 nan 0.000 0.516 221 G N 2.938 111.742 108.800 0.007 0.000 2.166 221 G HA2 -0.342 3.618 3.960 0.000 0.000 0.260 221 G HA3 -0.342 3.618 3.960 0.000 0.000 0.260 221 G C 0.257 175.165 174.900 0.013 0.000 0.986 221 G CA 1.066 46.172 45.100 0.010 0.000 0.683 221 G HN 0.333 nan 8.290 nan 0.000 0.527 222 R N -2.145 118.363 120.500 0.013 0.000 2.634 222 R HA 0.709 5.049 4.340 0.000 0.000 0.263 222 R C -0.645 175.670 176.300 0.024 0.000 1.060 222 R CA -1.355 54.757 56.100 0.020 0.000 0.898 222 R CB 0.599 30.911 30.300 0.020 0.000 1.253 222 R HN 0.059 nan 8.270 nan 0.000 0.461 223 L N 2.411 123.660 121.223 0.043 0.000 2.473 223 L HA 0.359 4.699 4.340 0.000 0.000 0.268 223 L C -1.785 175.086 176.870 0.002 0.000 1.215 223 L CA -1.644 53.233 54.840 0.062 0.000 0.823 223 L CB -0.268 41.858 42.059 0.113 0.000 1.099 223 L HN 0.669 nan 8.230 nan 0.000 0.483 224 P HA 0.100 nan 4.420 nan 0.000 0.277 224 P C -0.422 176.821 177.300 -0.095 0.000 1.240 224 P CA -0.404 62.647 63.100 -0.083 0.000 0.798 224 P CB 0.919 32.532 31.700 -0.145 0.000 0.979 225 D N 0.254 120.618 120.400 -0.060 0.000 2.178 225 D HA 0.029 4.669 4.640 0.000 0.000 0.202 225 D C 0.759 177.003 176.300 -0.095 0.000 0.974 225 D CA 1.473 55.438 54.000 -0.058 0.000 0.841 225 D CB 0.241 41.022 40.800 -0.031 0.000 0.953 225 D HN 0.503 nan 8.370 nan 0.000 0.478 226 A N -0.196 122.557 122.820 -0.112 0.000 2.612 226 A HA 0.525 4.845 4.320 0.000 0.000 0.293 226 A C -1.285 176.201 177.584 -0.163 0.000 1.075 226 A CA -0.717 51.234 52.037 -0.143 0.000 0.680 226 A CB 1.790 20.743 19.000 -0.078 0.000 1.279 226 A HN -0.025 nan 8.150 nan 0.000 0.411 227 V N -0.404 119.398 119.914 -0.186 0.000 2.443 227 V HA 0.802 4.922 4.120 0.000 0.000 0.293 227 V C -0.724 175.402 176.094 0.052 0.000 1.021 227 V CA -0.475 61.758 62.300 -0.110 0.000 0.848 227 V CB 0.708 32.398 31.823 -0.222 0.000 0.998 227 V HN 0.679 nan 8.190 nan 0.000 0.424 228 I N 4.302 124.924 120.570 0.087 0.000 2.412 228 I HA 0.940 5.110 4.170 0.000 0.000 0.296 228 I C 0.342 176.527 176.117 0.114 0.000 0.987 228 I CA -0.665 60.709 61.300 0.123 0.000 1.180 228 I CB 1.910 39.978 38.000 0.113 0.000 1.340 228 I HN 0.955 nan 8.210 nan 0.000 0.455 229 A N 4.173 127.049 122.820 0.093 0.000 2.547 229 A HA 0.603 4.923 4.320 0.000 0.000 0.297 229 A C -0.466 177.084 177.584 -0.055 0.000 1.056 229 A CA -0.727 51.298 52.037 -0.020 0.000 0.688 229 A CB 1.009 19.924 19.000 -0.142 0.000 1.282 229 A HN 0.957 nan 8.150 nan 0.000 0.400 230 C N 0.824 120.087 119.300 -0.061 0.000 2.676 230 C HA 0.695 5.155 4.460 0.000 0.000 0.416 230 C C 0.196 175.089 174.990 -0.161 0.000 1.299 230 C CA -0.485 58.489 59.018 -0.074 0.000 2.048 230 C CB -0.566 27.136 27.740 -0.062 0.000 2.713 230 C HN 0.729 nan 8.230 nan 0.000 0.624 231 V N 4.307 124.125 119.914 -0.159 0.000 2.443 231 V HA 0.660 4.780 4.120 0.000 0.000 0.293 231 V C 0.762 176.736 176.094 -0.200 0.000 1.021 231 V CA 0.654 62.808 62.300 -0.242 0.000 0.848 231 V CB 0.902 32.564 31.823 -0.268 0.000 0.998 231 V HN 1.298 nan 8.190 nan 0.000 0.424 232 G N 3.264 111.938 108.800 -0.211 0.000 2.601 232 G HA2 0.341 4.301 3.960 0.000 0.000 0.214 232 G HA3 0.341 4.301 3.960 0.000 0.000 0.214 232 G C 1.233 176.010 174.900 -0.205 0.000 2.067 232 G CA 0.645 45.648 45.100 -0.161 0.000 0.774 232 G HN 0.838 nan 8.290 nan 0.000 0.729 233 G N -0.683 107.854 108.800 -0.440 0.000 2.623 233 G HA2 0.369 4.329 3.960 0.000 0.000 0.214 233 G HA3 0.369 4.329 3.960 0.000 0.000 0.214 233 G C 1.179 175.944 174.900 -0.224 0.000 1.138 233 G CA 0.989 45.771 45.100 -0.530 0.000 0.794 233 G HN 1.866 nan 8.290 nan 0.000 0.535 234 G N -0.190 108.463 108.800 -0.244 0.000 2.148 234 G HA2 -0.243 3.717 3.960 0.000 0.000 0.203 234 G HA3 -0.243 3.717 3.960 0.000 0.000 0.203 234 G C 1.447 176.342 174.900 -0.008 0.000 0.993 234 G CA 1.061 46.028 45.100 -0.221 0.000 0.661 234 G HN 1.176 nan 8.290 nan 0.000 0.518 235 S N 0.915 116.580 115.700 -0.060 0.000 2.355 235 S HA -0.146 4.324 4.470 0.000 0.000 0.222 235 S C 2.008 176.561 174.600 -0.078 0.000 1.031 235 S CA 1.866 60.064 58.200 -0.003 0.000 0.993 235 S CB -0.546 62.696 63.200 0.070 0.000 0.859 235 S HN 1.216 nan 8.310 nan 0.000 0.453 236 N N 2.331 120.839 118.700 -0.320 0.000 2.396 236 N HA 0.151 4.891 4.740 0.000 0.000 0.180 236 N C 1.658 176.956 175.510 -0.354 0.000 1.028 236 N CA 0.939 53.647 53.050 -0.570 0.000 0.893 236 N CB -0.410 37.329 38.487 -1.247 0.000 0.967 236 N HN 0.494 nan 8.380 nan 0.000 0.440 237 A N 0.541 123.145 122.820 -0.360 0.000 1.874 237 A HA 0.074 4.394 4.320 0.000 0.000 0.214 237 A C 2.163 179.355 177.584 -0.652 0.000 1.189 237 A CA 0.800 52.475 52.037 -0.603 0.000 0.615 237 A CB -0.692 17.927 19.000 -0.636 0.000 0.830 237 A HN 0.312 nan 8.150 nan 0.000 0.443 238 I N 0.473 120.933 120.570 -0.184 0.000 2.252 238 I HA -0.095 4.075 4.170 0.000 0.000 0.245 238 I C 2.346 178.473 176.117 0.015 0.000 1.102 238 I CA 1.420 62.672 61.300 -0.080 0.000 1.385 238 I CB -0.764 37.196 38.000 -0.067 0.000 1.064 238 I HN 0.242 nan 8.210 nan 0.000 0.414 239 G N -0.036 108.764 108.800 -0.001 0.000 2.462 239 G HA2 -0.318 3.643 3.960 0.000 0.000 0.220 239 G HA3 -0.318 3.643 3.960 0.000 0.000 0.220 239 G C 1.601 176.558 174.900 0.095 0.000 1.121 239 G CA 1.230 46.367 45.100 0.061 0.000 0.758 239 G HN 0.438 nan 8.290 nan 0.000 0.559 240 M N -0.701 118.944 119.600 0.077 0.000 2.447 240 M HA 0.376 4.856 4.480 0.000 0.000 0.266 240 M C 2.079 178.670 176.300 0.485 0.000 1.120 240 M CA 0.836 56.268 55.300 0.220 0.000 1.166 240 M CB -0.301 32.383 32.600 0.141 0.000 1.349 240 M HN 0.201 nan 8.290 nan 0.000 0.463 241 F N 0.448 120.510 119.950 0.187 0.000 2.051 241 F HA -0.153 4.374 4.527 0.000 0.000 0.296 241 F C 2.446 178.367 175.800 0.201 0.000 1.122 241 F CA 0.394 58.518 58.000 0.205 0.000 1.201 241 F CB -0.973 38.104 39.000 0.128 0.000 0.978 241 F HN 0.350 nan 8.300 nan 0.000 0.472 242 A N 0.877 123.898 122.820 0.335 0.000 1.883 242 A HA -0.449 3.872 4.320 0.000 0.000 0.269 242 A C 1.508 179.158 177.584 0.111 0.000 2.559 242 A CA 2.821 54.972 52.037 0.190 0.000 0.908 242 A CB -1.644 17.439 19.000 0.139 0.000 0.807 242 A HN 0.454 nan 8.150 nan 0.000 0.505 243 D N -2.180 118.222 120.400 0.004 0.000 2.403 243 D HA 0.058 4.698 4.640 0.000 0.000 0.227 243 D C 0.896 176.982 176.300 -0.356 0.000 0.995 243 D CA 0.736 54.617 54.000 -0.199 0.000 0.928 243 D CB -0.218 40.377 40.800 -0.342 0.000 0.887 243 D HN 0.547 nan 8.370 nan 0.000 0.529 244 F N -1.015 118.970 119.950 0.059 0.000 2.728 244 F HA 0.186 4.713 4.527 0.000 0.000 0.314 244 F C 1.772 177.567 175.800 -0.009 0.000 1.094 244 F CA -0.460 57.551 58.000 0.018 0.000 1.217 244 F CB 0.430 39.432 39.000 0.003 0.000 1.056 244 F HN -0.057 nan 8.300 nan 0.000 0.577 245 I N 0.594 121.260 120.570 0.161 0.000 2.151 245 I HA -0.366 3.804 4.170 0.000 0.000 0.243 245 I C 1.622 177.785 176.117 0.076 0.000 1.080 245 I CA 1.843 63.200 61.300 0.096 0.000 1.339 245 I CB -1.335 36.733 38.000 0.113 0.000 1.039 245 I HN 0.317 nan 8.210 nan 0.000 0.409 246 N N 0.537 119.281 118.700 0.073 0.000 2.142 246 N HA -0.121 4.619 4.740 0.000 0.000 0.186 246 N C 0.363 175.908 175.510 0.058 0.000 1.023 246 N CA 0.435 53.517 53.050 0.054 0.000 0.852 246 N CB -0.005 38.503 38.487 0.035 0.000 0.998 246 N HN 0.338 nan 8.380 nan 0.000 0.424 247 E N 1.638 121.892 120.200 0.089 0.000 1.858 247 E HA -0.042 4.308 4.350 0.000 0.000 0.278 247 E C 1.029 177.675 176.600 0.076 0.000 1.172 247 E CA 0.221 56.683 56.400 0.103 0.000 1.127 247 E CB -0.089 29.733 29.700 0.203 0.000 1.084 247 E HN 0.434 nan 8.360 nan 0.000 0.455 248 T N -0.417 114.161 114.554 0.041 0.000 2.822 248 T HA -0.265 4.085 4.350 0.000 0.000 0.270 248 T C 1.057 175.756 174.700 -0.003 0.000 1.064 248 T CA 1.628 63.737 62.100 0.015 0.000 1.131 248 T CB -0.450 68.425 68.868 0.011 0.000 0.858 248 T HN 0.543 nan 8.240 nan 0.000 0.483 249 N N 0.652 119.355 118.700 0.005 0.000 2.322 249 N HA 0.285 5.026 4.740 0.000 0.000 0.216 249 N C -0.610 174.884 175.510 -0.026 0.000 1.144 249 N CA -0.512 52.532 53.050 -0.010 0.000 0.830 249 N CB 0.285 38.771 38.487 -0.001 0.000 1.034 249 N HN 0.222 nan 8.380 nan 0.000 0.484 250 V N 0.831 120.723 119.914 -0.037 0.000 2.459 250 V HA 0.481 4.602 4.120 0.000 0.000 0.295 250 V C 0.849 176.853 176.094 -0.151 0.000 1.029 250 V CA -1.015 61.228 62.300 -0.095 0.000 0.874 250 V CB 1.431 33.199 31.823 -0.092 0.000 0.985 250 V HN 0.324 nan 8.190 nan 0.000 0.438 251 G N 3.969 112.664 108.800 -0.174 0.000 2.441 251 G HA2 0.446 4.406 3.960 0.000 0.000 0.243 251 G HA3 0.446 4.406 3.960 0.000 0.000 0.243 251 G C -0.856 173.860 174.900 -0.306 0.000 1.281 251 G CA -0.147 44.835 45.100 -0.197 0.000 0.854 251 G HN 0.476 nan 8.290 nan 0.000 0.560 252 L N 3.812 124.795 121.223 -0.399 0.000 2.433 252 L HA 0.337 4.677 4.340 0.000 0.000 0.256 252 L C -0.380 176.124 176.870 -0.611 0.000 1.063 252 L CA -0.543 53.846 54.840 -0.753 0.000 0.922 252 L CB 1.186 42.642 42.059 -1.005 0.000 1.238 252 L HN 0.328 nan 8.230 nan 0.000 0.466 253 I N 1.330 121.726 120.570 -0.289 0.000 2.353 253 I HA 0.588 4.758 4.170 0.000 0.000 0.293 253 I C 0.879 177.008 176.117 0.021 0.000 0.992 253 I CA -0.490 60.693 61.300 -0.196 0.000 1.268 253 I CB 1.356 39.282 38.000 -0.124 0.000 1.387 253 I HN 0.521 nan 8.210 nan 0.000 0.478 254 G N 5.542 114.236 108.800 -0.176 0.000 2.487 254 G HA2 0.540 4.500 3.960 0.000 0.000 0.314 254 G HA3 0.540 4.500 3.960 0.000 0.000 0.314 254 G C -0.798 174.149 174.900 0.079 0.000 1.267 254 G CA -0.328 44.815 45.100 0.071 0.000 0.937 254 G HN 0.341 nan 8.290 nan 0.000 0.481 255 V N 3.044 122.979 119.914 0.035 0.000 2.364 255 V HA 0.285 4.405 4.120 0.000 0.000 0.272 255 V C 0.262 176.385 176.094 0.047 0.000 1.036 255 V CA -0.551 61.771 62.300 0.037 0.000 0.880 255 V CB 0.795 32.663 31.823 0.074 0.000 0.991 255 V HN 0.727 nan 8.190 nan 0.000 0.460 256 E N 6.534 126.776 120.200 0.070 0.000 2.250 256 E HA 0.370 4.720 4.350 0.000 0.000 0.269 256 E C -2.454 174.184 176.600 0.064 0.000 1.018 256 E CA -2.092 54.323 56.400 0.026 0.000 0.873 256 E CB 1.595 31.316 29.700 0.035 0.000 1.134 256 E HN 0.441 nan 8.360 nan 0.000 0.403 257 P HA -0.020 nan 4.420 nan 0.000 0.271 257 P C 0.244 177.636 177.300 0.154 0.000 1.226 257 P CA 0.165 63.291 63.100 0.042 0.000 0.765 257 P CB 0.968 32.578 31.700 -0.150 0.000 0.835 258 G N 2.765 111.696 108.800 0.218 0.000 2.572 258 G HA2 0.191 4.151 3.960 0.000 0.000 0.216 258 G HA3 0.191 4.151 3.960 0.000 0.000 0.216 258 G C 0.933 175.956 174.900 0.204 0.000 1.133 258 G CA 0.651 45.868 45.100 0.195 0.000 0.791 258 G HN 0.872 nan 8.290 nan 0.000 0.538 259 G N 0.223 109.124 108.800 0.168 0.000 2.550 259 G HA2 -0.345 3.615 3.960 0.000 0.000 0.277 259 G HA3 -0.345 3.615 3.960 0.000 0.000 0.277 259 G C 0.533 175.550 174.900 0.195 0.000 1.190 259 G CA 0.515 45.720 45.100 0.175 0.000 0.971 259 G HN 0.540 nan 8.290 nan 0.000 0.559 260 H N 1.779 121.039 119.070 0.316 0.000 2.543 260 H HA 0.425 4.981 4.556 0.000 0.000 0.269 260 H C 1.254 176.622 175.328 0.066 0.000 1.005 260 H CA 0.841 56.981 56.048 0.153 0.000 1.146 260 H CB 0.054 29.842 29.762 0.043 0.000 1.353 260 H HN 1.533 nan 8.280 nan 0.000 0.595 261 G N 0.568 109.458 108.800 0.150 0.000 2.944 261 G HA2 -0.117 3.843 3.960 0.000 0.000 0.471 261 G HA3 -0.117 3.843 3.960 0.000 0.000 0.471 261 G C 0.476 175.327 174.900 -0.083 0.000 1.388 261 G CA -0.506 44.617 45.100 0.038 0.000 1.087 261 G HN 0.281 nan 8.290 nan 0.000 0.596 262 I N -0.018 120.459 120.570 -0.154 0.000 2.730 262 I HA -0.146 4.025 4.170 0.000 0.000 0.266 262 I C 1.815 177.622 176.117 -0.517 0.000 1.228 262 I CA 1.705 62.744 61.300 -0.434 0.000 1.445 262 I CB -0.136 37.635 38.000 -0.382 0.000 1.102 262 I HN 0.560 nan 8.210 nan 0.000 0.464 263 E N 1.798 121.831 120.200 -0.278 0.000 2.609 263 E HA 0.062 4.412 4.350 0.000 0.000 0.208 263 E C 0.825 177.347 176.600 -0.132 0.000 1.013 263 E CA 0.526 56.806 56.400 -0.200 0.000 1.093 263 E CB -0.247 29.378 29.700 -0.126 0.000 1.129 263 E HN 0.530 nan 8.360 nan 0.000 0.450 264 T N -5.134 109.340 114.554 -0.134 0.000 2.986 264 T HA 0.392 4.742 4.350 0.000 0.000 0.264 264 T C 1.452 176.137 174.700 -0.026 0.000 0.964 264 T CA 0.639 62.708 62.100 -0.052 0.000 0.895 264 T CB 0.448 69.318 68.868 0.004 0.000 1.163 264 T HN 0.278 nan 8.240 nan 0.000 0.517 265 G N 1.911 110.672 108.800 -0.065 0.000 2.284 265 G HA2 -0.251 3.709 3.960 0.000 0.000 0.247 265 G HA3 -0.251 3.709 3.960 0.000 0.000 0.247 265 G C 0.025 175.072 174.900 0.244 0.000 1.012 265 G CA 0.127 45.268 45.100 0.069 0.000 0.618 265 G HN 0.625 nan 8.290 nan 0.000 0.521 266 E N 2.261 122.576 120.200 0.191 0.000 1.802 266 E HA 0.424 4.774 4.350 0.000 0.000 0.265 266 E C 0.715 177.563 176.600 0.413 0.000 1.168 266 E CA 0.122 56.677 56.400 0.258 0.000 1.033 266 E CB 0.012 29.834 29.700 0.202 0.000 1.095 266 E HN 0.794 nan 8.360 nan 0.000 0.436 267 H N -1.051 118.112 119.070 0.156 0.000 3.365 267 H HA 0.509 5.065 4.556 0.000 0.000 0.287 267 H C -0.322 175.032 175.328 0.043 0.000 1.597 267 H CA -1.019 55.091 56.048 0.103 0.000 1.192 267 H CB 0.859 30.660 29.762 0.066 0.000 1.829 267 H HN 0.174 nan 8.280 nan 0.000 0.739 268 G N -0.668 107.901 108.800 -0.385 0.000 5.072 268 G HA2 0.527 4.487 3.960 0.000 0.000 0.208 268 G HA3 0.527 4.487 3.960 0.000 0.000 0.208 268 G C -0.560 174.178 174.900 -0.270 0.000 0.804 268 G CA 0.255 45.122 45.100 -0.389 0.000 0.619 268 G HN 0.789 nan 8.290 nan 0.000 0.427 269 A N 1.770 124.407 122.820 -0.306 0.000 3.219 269 A HA 0.677 4.997 4.320 0.000 0.000 0.314 269 A C -0.626 176.964 177.584 0.009 0.000 1.081 269 A CA -1.115 50.932 52.037 0.017 0.000 0.995 269 A CB 0.634 19.836 19.000 0.336 0.000 1.067 269 A HN 0.198 nan 8.150 nan 0.000 0.533 270 P HA -0.214 nan 4.420 nan 0.000 0.217 270 P C 1.599 178.834 177.300 -0.107 0.000 1.148 270 P CA 0.759 63.794 63.100 -0.108 0.000 0.828 270 P CB 0.240 31.830 31.700 -0.182 0.000 0.783 271 L N 0.498 121.631 121.223 -0.152 0.000 1.944 271 L HA -0.147 4.194 4.340 0.000 0.000 0.218 271 L C 2.171 178.920 176.870 -0.202 0.000 1.075 271 L CA 2.278 56.987 54.840 -0.218 0.000 0.767 271 L CB -1.317 40.553 42.059 -0.316 0.000 0.890 271 L HN -0.198 nan 8.230 nan 0.000 0.434 272 K N -0.929 119.321 120.400 -0.250 0.000 2.426 272 K HA 0.096 4.416 4.320 0.000 0.000 0.193 272 K C 0.007 176.109 176.600 -0.829 0.000 1.028 272 K CA 0.442 56.432 56.287 -0.495 0.000 1.047 272 K CB -0.102 32.062 32.500 -0.560 0.000 0.821 272 K HN 0.582 nan 8.250 nan 0.000 0.513 273 H N -1.111 117.993 119.070 0.056 0.000 2.825 273 H HA 0.338 4.895 4.556 0.000 0.000 0.226 273 H C 0.428 175.798 175.328 0.070 0.000 1.414 273 H CA -0.140 55.960 56.048 0.085 0.000 1.198 273 H CB 0.638 30.497 29.762 0.162 0.000 2.013 273 H HN 0.121 nan 8.280 nan 0.000 0.530 274 G N 0.555 109.394 108.800 0.065 0.000 2.896 274 G HA2 0.508 4.469 3.960 0.000 0.000 0.247 274 G HA3 0.508 4.469 3.960 0.000 0.000 0.247 274 G C -1.260 173.649 174.900 0.015 0.000 1.187 274 G CA -0.658 44.460 45.100 0.030 0.000 0.837 274 G HN 0.168 nan 8.290 nan 0.000 0.559 275 R N -0.428 120.072 120.500 0.000 0.000 2.594 275 R HA 0.469 4.809 4.340 0.000 0.000 0.265 275 R C -0.532 175.785 176.300 0.029 0.000 1.070 275 R CA -0.196 55.918 56.100 0.023 0.000 0.909 275 R CB 0.978 31.294 30.300 0.026 0.000 1.243 275 R HN 1.246 nan 8.270 nan 0.000 0.455 276 V N 1.659 121.620 119.914 0.079 0.000 2.694 276 V HA 0.782 4.902 4.120 0.000 0.000 0.306 276 V C 0.463 176.595 176.094 0.063 0.000 1.054 276 V CA 0.780 63.150 62.300 0.116 0.000 1.161 276 V CB 0.283 32.235 31.823 0.215 0.000 0.916 276 V HN 0.904 nan 8.190 nan 0.000 0.490 277 G N 3.829 112.658 108.800 0.048 0.000 2.608 277 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 277 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 277 G C -0.984 173.910 174.900 -0.009 0.000 1.425 277 G CA -0.670 44.435 45.100 0.009 0.000 0.787 277 G HN 1.481 nan 8.290 nan 0.000 0.484 278 I N -1.419 119.114 120.570 -0.061 0.000 2.331 278 I HA 0.812 4.982 4.170 0.000 0.000 0.292 278 I C -1.122 175.048 176.117 0.087 0.000 0.998 278 I CA -0.950 60.283 61.300 -0.111 0.000 1.267 278 I CB 1.537 39.324 38.000 -0.356 0.000 1.386 278 I HN 0.490 nan 8.210 nan 0.000 0.476 279 Y N 6.789 127.088 120.300 -0.000 0.000 2.513 279 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 279 Y C 0.011 176.044 175.900 0.221 0.000 1.055 279 Y CA -1.638 56.503 58.100 0.068 0.000 1.020 279 Y CB 1.503 39.969 38.460 0.009 0.000 1.301 279 Y HN 0.716 nan 8.280 nan 0.000 0.453 280 F N 4.760 124.321 119.950 -0.649 0.000 3.100 280 F HA -0.333 4.194 4.527 0.000 0.000 0.283 280 F C 1.171 176.921 175.800 -0.083 0.000 0.900 280 F CA 1.232 58.973 58.000 -0.431 0.000 1.010 280 F CB -0.669 38.072 39.000 -0.432 0.000 1.029 280 F HN 1.230 nan 8.300 nan 0.000 0.637 281 G N 0.989 109.874 108.800 0.142 0.000 2.179 281 G HA2 -0.363 3.597 3.960 0.000 0.000 0.260 281 G HA3 -0.363 3.597 3.960 0.000 0.000 0.260 281 G C 0.096 175.131 174.900 0.225 0.000 0.977 281 G CA 0.560 45.760 45.100 0.167 0.000 0.641 281 G HN 0.877 nan 8.290 nan 0.000 0.533 282 M N -1.425 118.281 119.600 0.177 0.000 2.724 282 M HA 0.827 5.307 4.480 0.000 0.000 0.310 282 M C -0.350 176.028 176.300 0.131 0.000 1.217 282 M CA -1.123 54.300 55.300 0.205 0.000 0.894 282 M CB 1.958 34.642 32.600 0.140 0.000 1.719 282 M HN -0.001 nan 8.290 nan 0.000 0.479 283 K N 1.433 121.925 120.400 0.153 0.000 2.367 283 K HA 0.805 5.125 4.320 0.000 0.000 0.263 283 K C -1.732 175.035 176.600 0.278 0.000 1.000 283 K CA -0.229 56.109 56.287 0.085 0.000 0.891 283 K CB 1.135 33.684 32.500 0.080 0.000 1.117 283 K HN 0.918 nan 8.250 nan 0.000 0.443 284 A N 4.727 127.680 122.820 0.221 0.000 2.557 284 A HA 0.616 4.937 4.320 0.000 0.000 0.292 284 A C -3.007 174.628 177.584 0.086 0.000 1.139 284 A CA -1.406 50.748 52.037 0.194 0.000 0.665 284 A CB 1.345 20.395 19.000 0.083 0.000 1.285 284 A HN 0.532 nan 8.150 nan 0.000 0.433 285 P HA 0.528 nan 4.420 nan 0.000 0.272 285 P C -0.438 176.800 177.300 -0.103 0.000 1.223 285 P CA 0.175 63.242 63.100 -0.054 0.000 0.784 285 P CB 0.548 32.170 31.700 -0.130 0.000 0.923 286 M N -0.952 118.575 119.600 -0.121 0.000 2.949 286 M HA 0.503 4.983 4.480 0.000 0.000 0.270 286 M C -1.403 174.789 176.300 -0.181 0.000 1.221 286 M CA -0.889 54.276 55.300 -0.224 0.000 0.818 286 M CB 1.622 34.045 32.600 -0.294 0.000 1.635 286 M HN -0.068 nan 8.290 nan 0.000 0.492 287 M N 2.320 121.775 119.600 -0.241 0.000 2.080 287 M HA 0.390 4.870 4.480 0.000 0.000 0.350 287 M C -1.189 175.031 176.300 -0.133 0.000 1.143 287 M CA -0.184 55.023 55.300 -0.155 0.000 1.064 287 M CB 0.823 33.316 32.600 -0.178 0.000 1.429 287 M HN 0.645 nan 8.290 nan 0.000 0.418 288 Q N 0.485 120.240 119.800 -0.075 0.000 2.204 288 Q HA 0.401 4.741 4.340 0.000 0.000 0.254 288 Q C 1.125 177.112 176.000 -0.023 0.000 0.981 288 Q CA -0.573 55.199 55.803 -0.052 0.000 0.897 288 Q CB 1.794 30.511 28.738 -0.034 0.000 1.273 288 Q HN 0.723 nan 8.270 nan 0.000 0.464 289 T N -2.121 112.424 114.554 -0.016 0.000 2.818 289 T HA 0.058 4.408 4.350 0.000 0.000 0.246 289 T C 0.409 175.110 174.700 0.002 0.000 1.036 289 T CA 0.730 62.828 62.100 -0.004 0.000 1.160 289 T CB 0.151 69.017 68.868 -0.003 0.000 0.869 289 T HN 0.470 nan 8.240 nan 0.000 0.419 294 I N 1.507 122.071 120.570 -0.010 0.000 2.779 294 I HA 0.217 4.388 4.170 0.000 0.000 0.285 294 I C 0.003 176.086 176.117 -0.057 0.000 1.134 294 I CA 0.741 62.009 61.300 -0.053 0.000 1.398 294 I CB 1.025 39.003 38.000 -0.036 0.000 1.404 294 I HN 0.668 nan 8.210 nan 0.000 0.587 295 E N 3.319 123.462 120.200 -0.095 0.000 2.493 295 E HA 0.380 4.730 4.350 0.000 0.000 0.243 295 E C -1.006 175.543 176.600 -0.085 0.000 0.875 295 E CA -0.747 55.613 56.400 -0.067 0.000 0.872 295 E CB 1.000 30.672 29.700 -0.046 0.000 1.476 295 E HN 0.514 nan 8.360 nan 0.000 0.394 296 E N 0.517 120.689 120.200 -0.047 0.000 2.204 296 E HA 0.284 4.634 4.350 0.000 0.000 0.276 296 E C -0.722 175.860 176.600 -0.031 0.000 0.974 296 E CA -0.332 56.048 56.400 -0.033 0.000 0.815 296 E CB 1.844 31.550 29.700 0.009 0.000 1.119 296 E HN 0.499 nan 8.360 nan 0.000 0.393 297 S N 1.559 117.235 115.700 -0.041 0.000 2.739 297 S HA 0.742 5.212 4.470 0.000 0.000 0.306 297 S C -0.850 173.802 174.600 0.087 0.000 1.115 297 S CA -0.702 57.473 58.200 -0.042 0.000 0.985 297 S CB 1.536 64.658 63.200 -0.131 0.000 1.133 297 S HN 0.556 nan 8.310 nan 0.000 0.541 298 Y N -0.608 119.655 120.300 -0.062 0.000 2.604 298 Y HA 0.622 5.172 4.550 0.000 0.000 0.331 298 Y C -1.122 174.738 175.900 -0.066 0.000 1.158 298 Y CA -0.209 57.860 58.100 -0.052 0.000 1.056 298 Y CB 1.265 39.698 38.460 -0.045 0.000 1.330 298 Y HN 1.123 nan 8.280 nan 0.000 0.457 299 S N 3.192 117.986 115.700 -1.510 0.000 2.586 299 S HA 0.360 4.830 4.470 0.000 0.000 0.277 299 S C -0.234 173.827 174.600 -0.899 0.000 1.131 299 S CA -0.303 57.251 58.200 -1.076 0.000 0.848 299 S CB 0.440 63.379 63.200 -0.434 0.000 1.091 299 S HN 0.699 nan 8.310 nan 0.000 0.453 300 I N 1.939 122.232 120.570 -0.462 0.000 2.567 300 I HA 0.100 4.270 4.170 0.000 0.000 0.257 300 I C 1.311 177.358 176.117 -0.118 0.000 1.184 300 I CA 0.841 62.041 61.300 -0.167 0.000 1.451 300 I CB -0.635 37.339 38.000 -0.043 0.000 1.089 300 I HN 0.395 nan 8.210 nan 0.000 0.441 301 S N 0.448 116.070 115.700 -0.130 0.000 2.429 301 S HA 0.691 5.161 4.470 0.000 0.000 0.302 301 S C 1.170 175.693 174.600 -0.128 0.000 1.115 301 S CA -0.230 57.918 58.200 -0.087 0.000 1.095 301 S CB 1.127 64.293 63.200 -0.057 0.000 0.987 301 S HN 0.297 nan 8.310 nan 0.000 0.474 302 A N 4.774 127.549 122.820 -0.074 0.000 1.929 302 A HA 0.172 4.492 4.320 0.000 0.000 0.216 302 A C 2.067 179.622 177.584 -0.048 0.000 1.176 302 A CA 1.472 53.477 52.037 -0.054 0.000 0.628 302 A CB -1.253 17.735 19.000 -0.019 0.000 0.816 302 A HN 0.977 nan 8.150 nan 0.000 0.444 303 G N -0.519 108.251 108.800 -0.050 0.000 2.432 303 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 303 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 303 G C 1.102 175.954 174.900 -0.079 0.000 1.135 303 G CA 0.984 46.054 45.100 -0.051 0.000 0.767 303 G HN 0.365 nan 8.290 nan 0.000 0.550 304 L N 0.736 121.885 121.223 -0.123 0.000 2.591 304 L HA 0.258 4.598 4.340 0.000 0.000 0.228 304 L C 0.624 177.431 176.870 -0.105 0.000 1.133 304 L CA -0.083 54.661 54.840 -0.160 0.000 0.880 304 L CB 0.243 42.110 42.059 -0.320 0.000 1.033 304 L HN 0.022 nan 8.230 nan 0.000 0.450 305 D N 0.107 120.466 120.400 -0.069 0.000 2.688 305 D HA 0.015 4.655 4.640 0.000 0.000 0.228 305 D C -0.955 175.396 176.300 0.085 0.000 1.116 305 D CA 0.024 53.999 54.000 -0.042 0.000 1.023 305 D CB -0.246 40.517 40.800 -0.061 0.000 1.100 305 D HN -0.096 nan 8.370 nan 0.000 0.487 306 F N 2.578 122.456 119.950 -0.120 0.000 2.507 306 F HA 0.392 4.919 4.527 0.000 0.000 0.325 306 F C -1.808 173.903 175.800 -0.149 0.000 1.116 306 F CA -2.445 55.497 58.000 -0.097 0.000 0.930 306 F CB 2.221 41.178 39.000 -0.072 0.000 1.146 306 F HN -0.039 nan 8.300 nan 0.000 0.447 307 P HA 0.048 nan 4.420 nan 0.000 0.245 307 P C 0.002 176.888 177.300 -0.689 0.000 1.212 307 P CA 0.683 63.430 63.100 -0.588 0.000 0.774 307 P CB 0.818 32.154 31.700 -0.606 0.000 0.999 308 S N -1.620 113.546 115.700 -0.891 0.000 2.971 308 S HA 0.672 5.142 4.470 0.000 0.000 0.320 308 S C -1.269 173.361 174.600 0.050 0.000 1.111 308 S CA -0.637 57.277 58.200 -0.476 0.000 0.870 308 S CB 1.354 64.246 63.200 -0.514 0.000 1.331 308 S HN -0.126 nan 8.310 nan 0.000 0.635 309 V N 0.046 120.058 119.914 0.162 0.000 3.178 309 V HA 0.727 4.847 4.120 0.000 0.000 0.302 309 V C 0.181 176.360 176.094 0.142 0.000 1.262 309 V CA -0.009 62.383 62.300 0.153 0.000 1.030 309 V CB 1.515 33.285 31.823 -0.089 0.000 1.074 309 V HN 1.126 nan 8.190 nan 0.000 0.438 310 G N 3.555 112.408 108.800 0.089 0.000 2.491 310 G HA2 0.365 4.325 3.960 0.000 0.000 0.238 310 G HA3 0.365 4.325 3.960 0.000 0.000 0.238 310 G C -1.298 173.574 174.900 -0.047 0.000 1.277 310 G CA -0.169 44.962 45.100 0.051 0.000 0.851 310 G HN 0.661 nan 8.290 nan 0.000 0.573 311 P HA -0.207 nan 4.420 nan 0.000 0.216 311 P C 1.393 178.529 177.300 -0.273 0.000 1.150 311 P CA 1.254 64.308 63.100 -0.077 0.000 0.837 311 P CB 0.246 32.003 31.700 0.095 0.000 0.786 312 Q N -1.381 117.977 119.800 -0.736 0.000 2.224 312 Q HA -0.163 4.177 4.340 0.000 0.000 0.203 312 Q C 2.291 178.144 176.000 -0.245 0.000 0.970 312 Q CA 0.973 56.310 55.803 -0.776 0.000 0.865 312 Q CB -0.225 27.861 28.738 -1.085 0.000 0.922 312 Q HN 0.388 nan 8.270 nan 0.000 0.445 313 H N -0.815 118.160 119.070 -0.157 0.000 2.363 313 H HA 0.012 4.568 4.556 0.000 0.000 0.301 313 H C 1.940 177.102 175.328 -0.276 0.000 1.074 313 H CA 1.262 57.244 56.048 -0.111 0.000 1.354 313 H CB -0.003 29.631 29.762 -0.213 0.000 1.397 313 H HN 0.395 nan 8.280 nan 0.000 0.516 314 A N 0.880 123.513 122.820 -0.312 0.000 1.933 314 A HA -0.231 4.089 4.320 0.000 0.000 0.218 314 A C 2.276 179.614 177.584 -0.410 0.000 1.175 314 A CA 1.554 53.187 52.037 -0.675 0.000 0.628 314 A CB -0.901 17.259 19.000 -1.399 0.000 0.814 314 A HN 0.460 nan 8.150 nan 0.000 0.444 315 Y N 0.295 120.519 120.300 -0.126 0.000 2.092 315 Y HA -0.104 4.446 4.550 0.000 0.000 0.282 315 Y C 1.931 177.960 175.900 0.215 0.000 1.126 315 Y CA 1.784 60.073 58.100 0.316 0.000 1.111 315 Y CB -0.618 38.089 38.460 0.411 0.000 0.987 315 Y HN 0.171 nan 8.280 nan 0.000 0.489 316 L N 0.870 122.117 121.223 0.040 0.000 2.263 316 L HA -0.269 4.071 4.340 0.000 0.000 0.216 316 L C 2.146 179.067 176.870 0.083 0.000 1.111 316 L CA 1.717 56.555 54.840 -0.003 0.000 0.773 316 L CB -0.639 41.533 42.059 0.188 0.000 0.906 316 L HN 0.389 nan 8.230 nan 0.000 0.439 317 N N -0.524 118.262 118.700 0.145 0.000 2.207 317 N HA -0.166 4.574 4.740 0.000 0.000 0.182 317 N C 2.029 177.583 175.510 0.074 0.000 1.020 317 N CA 1.449 54.609 53.050 0.184 0.000 0.858 317 N CB -0.023 38.467 38.487 0.004 0.000 0.991 317 N HN 0.285 nan 8.380 nan 0.000 0.427 318 S N -1.279 114.456 115.700 0.059 0.000 2.402 318 S HA -0.134 4.336 4.470 0.000 0.000 0.229 318 S C 2.044 176.646 174.600 0.003 0.000 1.021 318 S CA 1.567 59.819 58.200 0.087 0.000 0.974 318 S CB -1.349 61.998 63.200 0.246 0.000 0.800 318 S HN 0.554 nan 8.310 nan 0.000 0.484 319 T N -1.912 112.573 114.554 -0.116 0.000 3.023 319 T HA 0.335 4.686 4.350 0.000 0.000 0.266 319 T C 1.734 176.394 174.700 -0.066 0.000 1.093 319 T CA 1.167 63.186 62.100 -0.136 0.000 1.129 319 T CB -0.830 67.866 68.868 -0.286 0.000 0.899 319 T HN 1.352 nan 8.240 nan 0.000 0.491 320 G N 1.471 110.247 108.800 -0.041 0.000 2.141 320 G HA2 -0.309 3.651 3.960 0.000 0.000 0.242 320 G HA3 -0.309 3.651 3.960 0.000 0.000 0.242 320 G C 0.825 175.699 174.900 -0.043 0.000 0.982 320 G CA 0.609 45.698 45.100 -0.019 0.000 0.662 320 G HN 0.676 nan 8.290 nan 0.000 0.527 321 R N 0.843 121.307 120.500 -0.060 0.000 2.115 321 R HA 0.464 4.804 4.340 0.000 0.000 0.230 321 R C 1.309 177.535 176.300 -0.125 0.000 1.111 321 R CA 2.347 58.402 56.100 -0.074 0.000 0.976 321 R CB -0.345 29.919 30.300 -0.060 0.000 0.870 321 R HN 1.274 nan 8.270 nan 0.000 0.445 322 A N 0.124 122.874 122.820 -0.117 0.000 2.365 322 A HA 0.546 4.866 4.320 0.000 0.000 0.318 322 A C -1.495 175.917 177.584 -0.285 0.000 1.091 322 A CA -0.891 50.979 52.037 -0.279 0.000 0.763 322 A CB 1.169 19.985 19.000 -0.307 0.000 1.248 322 A HN 0.253 nan 8.150 nan 0.000 0.442 323 D N 0.550 120.695 120.400 -0.424 0.000 2.163 323 D HA 0.494 5.134 4.640 0.000 0.000 0.248 323 D C -1.461 174.519 176.300 -0.533 0.000 1.035 323 D CA 0.625 54.444 54.000 -0.302 0.000 0.872 323 D CB 1.222 41.911 40.800 -0.184 0.000 1.183 323 D HN 0.415 nan 8.370 nan 0.000 0.445 324 Y N 0.464 120.749 120.300 -0.026 0.000 2.326 324 Y HA 0.291 4.841 4.550 0.000 0.000 0.329 324 Y C 0.602 176.471 175.900 -0.051 0.000 0.973 324 Y CA -0.903 57.178 58.100 -0.031 0.000 1.162 324 Y CB 1.469 39.919 38.460 -0.017 0.000 1.147 324 Y HN 0.136 nan 8.280 nan 0.000 0.456 325 V N -0.395 119.522 119.914 0.004 0.000 3.438 325 V HA 0.809 4.930 4.120 0.000 0.000 0.298 325 V C -0.286 175.854 176.094 0.077 0.000 1.148 325 V CA -0.715 61.577 62.300 -0.012 0.000 0.994 325 V CB 1.777 33.449 31.823 -0.253 0.000 1.236 325 V HN 0.569 nan 8.190 nan 0.000 0.455 326 S N -0.370 115.401 115.700 0.119 0.000 2.548 326 S HA 0.800 5.270 4.470 0.000 0.000 0.276 326 S C -1.433 173.272 174.600 0.174 0.000 1.129 326 S CA -0.412 57.888 58.200 0.166 0.000 0.931 326 S CB 1.245 64.569 63.200 0.206 0.000 1.068 326 S HN 0.742 nan 8.310 nan 0.000 0.480 327 I N 3.112 123.798 120.570 0.194 0.000 2.647 327 I HA 0.474 4.644 4.170 0.000 0.000 0.295 327 I C 0.459 176.654 176.117 0.130 0.000 1.078 327 I CA -0.034 61.358 61.300 0.153 0.000 1.048 327 I CB 2.379 40.463 38.000 0.140 0.000 1.239 327 I HN 0.794 nan 8.210 nan 0.000 0.421 328 T N 0.535 115.118 114.554 0.049 0.000 2.881 328 T HA 0.317 4.667 4.350 0.000 0.000 0.278 328 T C 0.713 175.390 174.700 -0.039 0.000 0.982 328 T CA -0.497 61.631 62.100 0.046 0.000 0.989 328 T CB 0.781 69.685 68.868 0.060 0.000 1.058 328 T HN 0.472 nan 8.240 nan 0.000 0.529 329 D N 0.481 120.896 120.400 0.026 0.000 2.149 329 D HA -0.114 4.526 4.640 0.000 0.000 0.194 329 D C 1.584 177.867 176.300 -0.027 0.000 1.001 329 D CA 1.448 55.449 54.000 0.002 0.000 0.849 329 D CB -0.200 40.650 40.800 0.083 0.000 0.939 329 D HN 0.594 nan 8.370 nan 0.000 0.449 330 D N 0.194 120.598 120.400 0.007 0.000 2.162 330 D HA -0.065 4.575 4.640 0.000 0.000 0.203 330 D C 1.904 178.192 176.300 -0.020 0.000 0.967 330 D CA 0.561 54.562 54.000 0.002 0.000 0.840 330 D CB -0.222 40.593 40.800 0.025 0.000 0.972 330 D HN 0.414 nan 8.370 nan 0.000 0.482 331 E N 1.000 121.179 120.200 -0.035 0.000 2.150 331 E HA -0.087 4.263 4.350 0.000 0.000 0.193 331 E C 2.033 178.591 176.600 -0.071 0.000 0.985 331 E CA 0.882 57.260 56.400 -0.036 0.000 0.814 331 E CB 0.010 29.695 29.700 -0.024 0.000 0.752 331 E HN 0.169 nan 8.360 nan 0.000 0.466 332 A N 1.294 124.008 122.820 -0.177 0.000 1.872 332 A HA -0.128 4.192 4.320 0.000 0.000 0.214 332 A C 2.149 179.706 177.584 -0.045 0.000 1.187 332 A CA 0.815 52.705 52.037 -0.245 0.000 0.614 332 A CB -0.458 18.138 19.000 -0.673 0.000 0.826 332 A HN 0.134 nan 8.150 nan 0.000 0.442 333 L N 0.088 121.283 121.223 -0.047 0.000 2.083 333 L HA -0.160 4.180 4.340 0.000 0.000 0.209 333 L C 2.479 179.399 176.870 0.083 0.000 1.083 333 L CA 2.219 57.056 54.840 -0.005 0.000 0.752 333 L CB -0.555 41.479 42.059 -0.042 0.000 0.899 333 L HN 0.558 nan 8.230 nan 0.000 0.433 334 E N -0.247 119.982 120.200 0.049 0.000 2.051 334 E HA -0.229 4.121 4.350 0.000 0.000 0.192 334 E C 2.075 178.729 176.600 0.091 0.000 0.991 334 E CA 1.397 57.835 56.400 0.063 0.000 0.799 334 E CB -0.032 29.688 29.700 0.033 0.000 0.748 334 E HN 0.460 nan 8.360 nan 0.000 0.449 335 A N 1.037 123.904 122.820 0.078 0.000 1.865 335 A HA -0.210 4.110 4.320 0.000 0.000 0.217 335 A C 2.219 179.871 177.584 0.115 0.000 1.191 335 A CA 1.655 53.739 52.037 0.079 0.000 0.623 335 A CB -1.264 17.771 19.000 0.059 0.000 0.826 335 A HN 0.482 nan 8.150 nan 0.000 0.444 336 F N 0.880 120.831 119.950 0.000 0.000 2.063 336 F HA -0.282 4.245 4.527 0.000 0.000 0.298 336 F C 2.257 178.061 175.800 0.005 0.000 1.109 336 F CA 2.510 60.515 58.000 0.009 0.000 1.212 336 F CB -0.099 38.908 39.000 0.010 0.000 0.973 336 F HN 0.150 nan 8.300 nan 0.000 0.480 337 K N -0.562 120.040 120.400 0.336 0.000 2.097 337 K HA -0.116 4.204 4.320 0.000 0.000 0.205 337 K C 1.936 178.544 176.600 0.012 0.000 1.050 337 K CA 1.827 58.223 56.287 0.183 0.000 0.938 337 K CB -0.599 32.004 32.500 0.171 0.000 0.718 337 K HN 0.307 nan 8.250 nan 0.000 0.442 338 T N 2.272 116.850 114.554 0.039 0.000 2.684 338 T HA -0.155 4.195 4.350 0.000 0.000 0.267 338 T C 1.790 176.501 174.700 0.019 0.000 1.036 338 T CA 1.072 63.204 62.100 0.053 0.000 1.148 338 T CB -0.262 68.672 68.868 0.111 0.000 0.863 338 T HN 0.059 nan 8.240 nan 0.000 0.436 339 L N 0.734 121.941 121.223 -0.026 0.000 2.083 339 L HA -0.029 4.311 4.340 0.000 0.000 0.209 339 L C 2.559 179.359 176.870 -0.117 0.000 1.083 339 L CA 1.328 56.134 54.840 -0.056 0.000 0.752 339 L CB -0.917 41.086 42.059 -0.093 0.000 0.899 339 L HN 0.337 nan 8.230 nan 0.000 0.433 340 C N -1.139 118.042 119.300 -0.198 0.000 2.413 340 C HA -0.166 4.294 4.460 0.000 0.000 0.277 340 C C 2.697 177.590 174.990 -0.161 0.000 1.228 340 C CA 1.050 59.947 59.018 -0.202 0.000 1.731 340 C CB -1.038 26.569 27.740 -0.223 0.000 2.042 340 C HN 0.628 nan 8.230 nan 0.000 0.468 341 L N -0.499 120.593 121.223 -0.219 0.000 2.201 341 L HA -0.081 4.259 4.340 0.000 0.000 0.212 341 L C 2.315 178.929 176.870 -0.426 0.000 1.105 341 L CA 2.011 56.645 54.840 -0.343 0.000 0.775 341 L CB -0.667 41.106 42.059 -0.476 0.000 0.913 341 L HN 0.469 nan 8.230 nan 0.000 0.440 342 H N -1.855 117.194 119.070 -0.035 0.000 2.681 342 H HA 0.278 4.834 4.556 0.000 0.000 0.268 342 H C 1.189 176.494 175.328 -0.038 0.000 0.967 342 H CA 0.507 56.535 56.048 -0.033 0.000 1.233 342 H CB 0.625 30.367 29.762 -0.032 0.000 1.445 342 H HN 0.320 nan 8.280 nan 0.000 0.494 343 E N 0.046 120.273 120.200 0.046 0.000 2.490 343 E HA 0.154 4.504 4.350 0.000 0.000 0.209 343 E C 1.060 177.648 176.600 -0.020 0.000 0.971 343 E CA 0.466 56.872 56.400 0.010 0.000 0.988 343 E CB 0.968 30.667 29.700 -0.001 0.000 1.029 343 E HN 0.495 nan 8.360 nan 0.000 0.496 344 G N 2.201 110.976 108.800 -0.042 0.000 2.198 344 G HA2 -0.269 3.692 3.960 0.000 0.000 0.257 344 G HA3 -0.269 3.692 3.960 0.000 0.000 0.257 344 G C 0.147 175.012 174.900 -0.059 0.000 1.042 344 G CA 0.492 45.563 45.100 -0.049 0.000 0.791 344 G HN 0.233 nan 8.290 nan 0.000 0.502 345 I N -0.389 120.132 120.570 -0.082 0.000 2.498 345 I HA 0.463 4.633 4.170 0.000 0.000 0.290 345 I C -0.311 175.705 176.117 -0.168 0.000 1.032 345 I CA -1.334 59.911 61.300 -0.092 0.000 1.073 345 I CB 1.813 39.773 38.000 -0.067 0.000 1.251 345 I HN -0.134 nan 8.210 nan 0.000 0.426 346 I N 8.522 128.985 120.570 -0.177 0.000 2.291 346 I HA 0.279 4.449 4.170 0.000 0.000 0.292 346 I C -2.011 173.960 176.117 -0.244 0.000 1.064 346 I CA -2.127 58.988 61.300 -0.309 0.000 1.269 346 I CB 0.465 38.352 38.000 -0.189 0.000 1.418 346 I HN 0.299 nan 8.210 nan 0.000 0.485 347 P HA 0.286 nan 4.420 nan 0.000 0.279 347 P C -0.674 176.664 177.300 0.063 0.000 1.252 347 P CA -0.550 62.492 63.100 -0.097 0.000 0.811 347 P CB 1.183 32.840 31.700 -0.072 0.000 1.035 348 A N 2.221 125.105 122.820 0.108 0.000 2.407 348 A HA 0.082 4.402 4.320 0.000 0.000 0.248 348 A C 1.374 179.097 177.584 0.232 0.000 1.082 348 A CA -0.338 51.795 52.037 0.159 0.000 0.785 348 A CB -0.480 18.578 19.000 0.098 0.000 1.020 348 A HN 0.544 nan 8.150 nan 0.000 0.489 349 L N 1.168 122.534 121.223 0.238 0.000 2.187 349 L HA -0.125 4.215 4.340 0.000 0.000 0.213 349 L C 2.124 179.141 176.870 0.245 0.000 1.100 349 L CA 2.012 56.989 54.840 0.229 0.000 0.765 349 L CB -1.165 40.952 42.059 0.096 0.000 0.904 349 L HN 0.895 nan 8.230 nan 0.000 0.437 350 E N -1.056 119.228 120.200 0.140 0.000 2.031 350 E HA -0.151 4.199 4.350 0.000 0.000 0.193 350 E C 2.244 178.923 176.600 0.132 0.000 0.994 350 E CA 1.629 58.065 56.400 0.060 0.000 0.800 350 E CB -0.388 29.313 29.700 0.002 0.000 0.752 350 E HN 0.356 nan 8.360 nan 0.000 0.447 351 S N 0.507 116.280 115.700 0.122 0.000 2.419 351 S HA -0.139 4.331 4.470 0.000 0.000 0.233 351 S C 2.015 176.708 174.600 0.154 0.000 1.016 351 S CA 0.992 59.257 58.200 0.109 0.000 0.974 351 S CB -0.281 62.968 63.200 0.082 0.000 0.786 351 S HN 0.122 nan 8.310 nan 0.000 0.492 352 S N 1.064 116.888 115.700 0.206 0.000 2.420 352 S HA -0.156 4.314 4.470 0.000 0.000 0.237 352 S C 1.533 176.216 174.600 0.137 0.000 1.023 352 S CA 1.285 59.593 58.200 0.180 0.000 0.991 352 S CB -0.375 62.962 63.200 0.229 0.000 0.792 352 S HN 0.612 nan 8.310 nan 0.000 0.488 353 H N 1.209 120.320 119.070 0.069 0.000 2.389 353 H HA 0.182 4.738 4.556 0.000 0.000 0.299 353 H C 2.287 177.667 175.328 0.086 0.000 1.081 353 H CA 1.213 57.301 56.048 0.068 0.000 1.345 353 H CB -0.453 29.334 29.762 0.042 0.000 1.393 353 H HN 0.417 nan 8.280 nan 0.000 0.520 354 A N 0.628 123.566 122.820 0.196 0.000 1.897 354 A HA -0.046 4.275 4.320 0.000 0.000 0.215 354 A C 2.300 179.964 177.584 0.134 0.000 1.181 354 A CA 0.887 53.013 52.037 0.148 0.000 0.620 354 A CB -0.724 18.332 19.000 0.094 0.000 0.821 354 A HN 0.410 nan 8.150 nan 0.000 0.443 355 L N -0.615 120.670 121.223 0.104 0.000 2.131 355 L HA -0.173 4.167 4.340 0.000 0.000 0.210 355 L C 2.788 179.697 176.870 0.065 0.000 1.092 355 L CA 1.413 56.297 54.840 0.074 0.000 0.759 355 L CB -0.487 41.607 42.059 0.058 0.000 0.903 355 L HN 0.446 nan 8.230 nan 0.000 0.435 356 A N -0.682 122.182 122.820 0.073 0.000 1.858 356 A HA -0.336 3.984 4.320 0.000 0.000 0.216 356 A C 2.032 179.643 177.584 0.046 0.000 1.190 356 A CA 1.930 53.994 52.037 0.045 0.000 0.617 356 A CB -1.013 17.997 19.000 0.017 0.000 0.827 356 A HN 0.634 nan 8.150 nan 0.000 0.443 357 H N -0.140 118.951 119.070 0.035 0.000 2.422 357 H HA 0.017 4.573 4.556 0.000 0.000 0.298 357 H C 2.107 177.449 175.328 0.023 0.000 1.098 357 H CA 1.644 57.713 56.048 0.034 0.000 1.315 357 H CB -0.164 29.627 29.762 0.048 0.000 1.382 357 H HN 0.428 nan 8.280 nan 0.000 0.523 358 A N 0.455 123.288 122.820 0.022 0.000 1.841 358 A HA -0.099 4.221 4.320 0.000 0.000 0.214 358 A C 2.478 180.017 177.584 -0.075 0.000 1.195 358 A CA 1.441 53.469 52.037 -0.015 0.000 0.611 358 A CB -0.951 18.069 19.000 0.033 0.000 0.835 358 A HN 0.447 nan 8.150 nan 0.000 0.443 359 L N -0.431 120.763 121.223 -0.047 0.000 2.089 359 L HA -0.278 4.062 4.340 0.000 0.000 0.213 359 L C 2.659 179.477 176.870 -0.086 0.000 1.079 359 L CA 2.062 56.872 54.840 -0.051 0.000 0.758 359 L CB -0.544 41.501 42.059 -0.023 0.000 0.891 359 L HN 0.452 nan 8.230 nan 0.000 0.433 360 K N 0.276 120.593 120.400 -0.139 0.000 2.063 360 K HA -0.187 4.134 4.320 0.000 0.000 0.208 360 K C 2.162 178.654 176.600 -0.179 0.000 1.048 360 K CA 1.612 57.797 56.287 -0.170 0.000 0.928 360 K CB -0.079 32.270 32.500 -0.252 0.000 0.713 360 K HN 0.259 nan 8.250 nan 0.000 0.442 361 M N 0.051 119.509 119.600 -0.237 0.000 2.296 361 M HA -0.145 4.335 4.480 0.000 0.000 0.265 361 M C 2.277 178.526 176.300 -0.085 0.000 1.064 361 M CA 1.285 56.493 55.300 -0.154 0.000 1.109 361 M CB -0.083 32.437 32.600 -0.133 0.000 1.396 361 M HN 0.293 nan 8.290 nan 0.000 0.430 362 M N -0.062 119.492 119.600 -0.077 0.000 2.299 362 M HA -0.067 4.413 4.480 0.000 0.000 0.264 362 M C 2.009 178.279 176.300 -0.049 0.000 1.095 362 M CA 1.482 56.750 55.300 -0.054 0.000 1.165 362 M CB -0.009 32.561 32.600 -0.050 0.000 1.349 362 M HN 0.048 nan 8.290 nan 0.000 0.446 363 R N 0.396 120.864 120.500 -0.052 0.000 2.120 363 R HA -0.120 4.221 4.340 0.000 0.000 0.234 363 R C 1.678 177.956 176.300 -0.037 0.000 1.123 363 R CA 1.665 57.740 56.100 -0.042 0.000 0.975 363 R CB -0.207 30.070 30.300 -0.038 0.000 0.866 363 R HN 0.553 nan 8.270 nan 0.000 0.446 364 E N -0.252 119.923 120.200 -0.043 0.000 2.435 364 E HA -0.022 4.328 4.350 0.000 0.000 0.195 364 E C -0.287 176.297 176.600 -0.028 0.000 1.029 364 E CA 0.425 56.805 56.400 -0.033 0.000 0.865 364 E CB 0.277 29.955 29.700 -0.037 0.000 0.833 364 E HN 0.236 nan 8.360 nan 0.000 0.510 365 N N -0.077 118.605 118.700 -0.031 0.000 2.673 365 N HA 0.052 4.792 4.740 0.000 0.000 0.265 365 N C -2.231 173.264 175.510 -0.025 0.000 1.709 365 N CA -0.714 52.321 53.050 -0.024 0.000 0.792 365 N CB 1.220 39.694 38.487 -0.022 0.000 1.286 365 N HN -0.048 nan 8.380 nan 0.000 0.506 366 P HA -0.152 nan 4.420 nan 0.000 0.218 366 P C 0.035 177.321 177.300 -0.023 0.000 1.146 366 P CA 1.367 64.451 63.100 -0.027 0.000 0.813 366 P CB 0.475 32.159 31.700 -0.027 0.000 0.778 367 D N -0.556 119.833 120.400 -0.019 0.000 2.333 367 D HA -0.018 4.622 4.640 0.000 0.000 0.208 367 D C 1.009 177.300 176.300 -0.014 0.000 0.984 367 D CA 0.337 54.328 54.000 -0.015 0.000 0.873 367 D CB -0.034 40.758 40.800 -0.013 0.000 0.935 367 D HN 0.277 nan 8.370 nan 0.000 0.521 368 K N 1.837 122.228 120.400 -0.015 0.000 2.451 368 K HA -0.048 4.272 4.320 0.000 0.000 0.280 368 K C 0.007 176.600 176.600 -0.012 0.000 1.020 368 K CA -0.096 56.183 56.287 -0.013 0.000 1.008 368 K CB 0.611 33.103 32.500 -0.014 0.000 0.917 368 K HN -0.264 nan 8.250 nan 0.000 0.478 369 E N 4.764 124.959 120.200 -0.008 0.000 1.996 369 E HA 0.007 4.357 4.350 0.000 0.000 0.280 369 E C -1.322 175.276 176.600 -0.003 0.000 1.092 369 E CA -0.106 56.291 56.400 -0.005 0.000 0.862 369 E CB 0.356 30.055 29.700 -0.002 0.000 1.066 369 E HN 0.474 nan 8.360 nan 0.000 0.396 370 Q N 3.373 123.172 119.800 -0.003 0.000 2.359 370 Q HA 0.452 4.792 4.340 0.000 0.000 0.274 370 Q C -1.368 174.640 176.000 0.013 0.000 1.074 370 Q CA -1.241 54.562 55.803 0.001 0.000 0.810 370 Q CB 1.575 30.310 28.738 -0.006 0.000 1.342 370 Q HN 0.439 nan 8.270 nan 0.000 0.427 371 L N 3.299 124.536 121.223 0.023 0.000 2.295 371 L HA 0.490 4.830 4.340 0.000 0.000 0.281 371 L C -1.783 175.115 176.870 0.046 0.000 1.018 371 L CA -0.294 54.581 54.840 0.058 0.000 0.841 371 L CB 0.896 42.994 42.059 0.065 0.000 1.218 371 L HN 0.699 nan 8.230 nan 0.000 0.424 372 L N 5.113 126.374 121.223 0.064 0.000 2.334 372 L HA 0.753 5.093 4.340 0.000 0.000 0.272 372 L C -0.825 176.102 176.870 0.096 0.000 1.020 372 L CA -1.081 53.788 54.840 0.047 0.000 0.812 372 L CB 2.135 44.213 42.059 0.031 0.000 1.264 372 L HN 0.221 nan 8.230 nan 0.000 0.439 373 V N 2.629 122.575 119.914 0.054 0.000 2.482 373 V HA 0.342 4.462 4.120 0.000 0.000 0.295 373 V C -0.429 175.703 176.094 0.065 0.000 1.026 373 V CA -0.614 61.735 62.300 0.082 0.000 0.856 373 V CB 2.268 34.108 31.823 0.029 0.000 1.001 373 V HN 0.469 nan 8.190 nan 0.000 0.424 374 V N 5.026 124.989 119.914 0.081 0.000 2.532 374 V HA 0.463 4.583 4.120 0.000 0.000 0.295 374 V C 0.301 176.435 176.094 0.066 0.000 1.041 374 V CA -0.463 61.879 62.300 0.071 0.000 0.926 374 V CB 1.756 33.619 31.823 0.067 0.000 0.992 374 V HN 0.983 nan 8.190 nan 0.000 0.457 375 N N 5.565 124.296 118.700 0.050 0.000 2.469 375 N HA 0.152 4.892 4.740 0.000 0.000 0.239 375 N C -0.580 174.944 175.510 0.023 0.000 1.053 375 N CA -0.790 52.279 53.050 0.031 0.000 0.937 375 N CB 0.729 39.212 38.487 -0.008 0.000 1.163 375 N HN 0.561 nan 8.380 nan 0.000 0.509 376 L N 5.271 126.518 121.223 0.039 0.000 2.415 376 L HA 0.086 4.426 4.340 0.000 0.000 0.269 376 L C 1.457 178.355 176.870 0.048 0.000 1.244 376 L CA 0.363 55.228 54.840 0.041 0.000 1.113 376 L CB -0.681 41.402 42.059 0.040 0.000 1.352 376 L HN 0.557 nan 8.230 nan 0.000 0.433 377 S N 1.534 117.260 115.700 0.042 0.000 2.420 377 S HA 0.078 4.548 4.470 0.000 0.000 0.237 377 S C 0.942 175.644 174.600 0.171 0.000 1.023 377 S CA 0.551 58.811 58.200 0.100 0.000 0.991 377 S CB -0.396 62.833 63.200 0.047 0.000 0.792 377 S HN 0.764 nan 8.310 nan 0.000 0.488 378 G N 0.636 109.496 108.800 0.100 0.000 2.608 378 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 378 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 378 G C -1.404 173.520 174.900 0.041 0.000 1.425 378 G CA -1.347 43.794 45.100 0.068 0.000 0.787 378 G HN 0.453 nan 8.290 nan 0.000 0.484 379 R N -0.968 119.542 120.500 0.018 0.000 2.500 379 R HA 0.628 4.968 4.340 0.000 0.000 0.275 379 R C 0.824 177.140 176.300 0.027 0.000 1.051 379 R CA -0.103 56.000 56.100 0.006 0.000 1.088 379 R CB 1.431 31.723 30.300 -0.013 0.000 1.063 379 R HN 0.651 nan 8.270 nan 0.000 0.511 380 G N 0.390 109.212 108.800 0.036 0.000 3.284 380 G HA2 -0.067 3.893 3.960 0.000 0.000 0.236 380 G HA3 -0.067 3.893 3.960 0.000 0.000 0.236 380 G C 0.365 175.338 174.900 0.122 0.000 1.158 380 G CA -0.259 44.920 45.100 0.132 0.000 0.774 380 G HN 0.704 nan 8.290 nan 0.000 0.545 381 D N 1.953 122.372 120.400 0.032 0.000 2.149 381 D HA -0.134 4.506 4.640 0.000 0.000 0.198 381 D C 2.106 178.366 176.300 -0.066 0.000 0.990 381 D CA 1.178 55.174 54.000 -0.008 0.000 0.839 381 D CB 0.121 40.897 40.800 -0.040 0.000 0.948 381 D HN 0.475 nan 8.370 nan 0.000 0.460 382 K N 0.620 120.981 120.400 -0.065 0.000 2.589 382 K HA 0.005 4.325 4.320 0.000 0.000 0.192 382 K C 0.508 177.053 176.600 -0.091 0.000 1.029 382 K CA 0.677 56.892 56.287 -0.120 0.000 1.031 382 K CB 0.253 32.703 32.500 -0.083 0.000 0.821 382 K HN -0.032 nan 8.250 nan 0.000 0.502 383 D N 0.180 120.572 120.400 -0.013 0.000 2.500 383 D HA 0.119 4.759 4.640 0.000 0.000 0.217 383 D C 1.504 177.822 176.300 0.031 0.000 1.159 383 D CA 0.109 54.118 54.000 0.015 0.000 0.828 383 D CB 0.225 41.059 40.800 0.058 0.000 1.039 383 D HN 0.369 nan 8.370 nan 0.000 0.512 384 I N -2.192 118.422 120.570 0.074 0.000 2.286 384 I HA -0.182 3.988 4.170 0.000 0.000 0.248 384 I C 2.096 178.380 176.117 0.278 0.000 1.115 384 I CA 1.074 62.479 61.300 0.175 0.000 1.392 384 I CB -0.759 37.361 38.000 0.200 0.000 1.065 384 I HN -0.177 nan 8.210 nan 0.000 0.418 385 F N 2.066 122.036 119.950 0.034 0.000 2.065 385 F HA -0.241 4.286 4.527 0.000 0.000 0.298 385 F C 2.823 178.650 175.800 0.045 0.000 1.112 385 F CA 1.652 59.664 58.000 0.019 0.000 1.212 385 F CB -0.683 38.318 39.000 0.002 0.000 0.975 385 F HN 0.134 nan 8.300 nan 0.000 0.476 386 T N 0.242 114.930 114.554 0.223 0.000 2.622 386 T HA -0.190 4.160 4.350 0.000 0.000 0.266 386 T C 2.028 176.756 174.700 0.046 0.000 1.047 386 T CA 1.519 63.681 62.100 0.104 0.000 1.159 386 T CB -0.727 68.164 68.868 0.038 0.000 0.863 386 T HN 0.001 nan 8.240 nan 0.000 0.422 387 V N 1.534 121.419 119.914 -0.048 0.000 2.324 387 V HA -0.252 3.868 4.120 0.000 0.000 0.250 387 V C 2.430 178.526 176.094 0.003 0.000 1.060 387 V CA 1.993 64.210 62.300 -0.139 0.000 1.042 387 V CB -0.772 30.818 31.823 -0.387 0.000 0.650 387 V HN 0.634 nan 8.190 nan 0.000 0.450 388 H N 0.121 119.198 119.070 0.011 0.000 2.353 388 H HA -0.155 4.402 4.556 0.000 0.000 0.300 388 H C 2.106 177.441 175.328 0.013 0.000 1.090 388 H CA 2.054 58.121 56.048 0.032 0.000 1.327 388 H CB -0.059 29.746 29.762 0.071 0.000 1.383 388 H HN 0.443 nan 8.280 nan 0.000 0.508 389 D N 0.472 120.990 120.400 0.197 0.000 2.084 389 D HA -0.118 4.522 4.640 0.000 0.000 0.194 389 D C 2.493 178.808 176.300 0.025 0.000 0.990 389 D CA 0.906 54.976 54.000 0.116 0.000 0.826 389 D CB -0.356 40.506 40.800 0.104 0.000 0.971 389 D HN 0.310 nan 8.370 nan 0.000 0.453 390 I N 0.586 121.166 120.570 0.017 0.000 2.069 390 I HA -0.258 3.913 4.170 0.000 0.000 0.237 390 I C 2.243 178.341 176.117 -0.033 0.000 1.053 390 I CA 0.845 62.145 61.300 0.000 0.000 1.311 390 I CB -0.531 37.467 38.000 -0.003 0.000 1.030 390 I HN -0.017 nan 8.210 nan 0.000 0.398 391 L N 0.199 121.383 121.223 -0.064 0.000 2.137 391 L HA -0.255 4.085 4.340 0.000 0.000 0.213 391 L C 2.357 179.158 176.870 -0.114 0.000 1.085 391 L CA 1.771 56.558 54.840 -0.088 0.000 0.760 391 L CB -1.107 40.886 42.059 -0.110 0.000 0.893 391 L HN 0.292 nan 8.230 nan 0.000 0.434 392 K N -0.946 119.365 120.400 -0.149 0.000 2.076 392 K HA -0.010 4.310 4.320 0.000 0.000 0.204 392 K C 2.127 178.692 176.600 -0.058 0.000 1.051 392 K CA 0.994 57.203 56.287 -0.131 0.000 0.949 392 K CB -0.071 32.341 32.500 -0.145 0.000 0.726 392 K HN 0.193 nan 8.250 nan 0.000 0.443 393 A N 1.431 124.231 122.820 -0.033 0.000 1.902 393 A HA -0.112 4.208 4.320 0.000 0.000 0.217 393 A C 1.850 179.423 177.584 -0.018 0.000 1.181 393 A CA 1.143 53.171 52.037 -0.015 0.000 0.623 393 A CB -0.434 18.566 19.000 0.001 0.000 0.818 393 A HN 0.208 nan 8.150 nan 0.000 0.443 394 R N -0.600 119.888 120.500 -0.020 0.000 2.341 394 R HA -0.019 4.321 4.340 0.000 0.000 0.213 394 R C 1.147 177.434 176.300 -0.022 0.000 1.082 394 R CA 0.694 56.784 56.100 -0.017 0.000 1.017 394 R CB -1.226 29.065 30.300 -0.015 0.000 0.860 394 R HN 0.940 nan 8.270 nan 0.000 0.473 395 G N 1.709 110.491 108.800 -0.030 0.000 2.289 395 G HA2 -0.267 3.693 3.960 0.000 0.000 0.280 395 G HA3 -0.267 3.693 3.960 0.000 0.000 0.280 395 G C 0.114 174.995 174.900 -0.031 0.000 1.089 395 G CA 0.422 45.504 45.100 -0.029 0.000 0.939 395 G HN 0.490 nan 8.290 nan 0.000 0.499 396 E N -0.775 119.398 120.200 -0.044 0.000 2.715 396 E HA 0.317 4.667 4.350 0.000 0.000 0.224 396 E C 1.563 178.128 176.600 -0.059 0.000 0.962 396 E CA -0.222 56.154 56.400 -0.041 0.000 1.145 396 E CB 0.395 30.074 29.700 -0.035 0.000 1.083 396 E HN 1.255 nan 8.360 nan 0.000 0.506 397 I N 0.000 120.519 120.570 -0.086 0.000 2.984 397 I HA 0.000 4.170 4.170 0.000 0.000 0.288 397 I CA 0.000 61.225 61.300 -0.125 0.000 1.566 397 I CB 0.000 37.962 38.000 -0.064 0.000 1.214 397 I HN 0.000 nan 8.210 nan 0.000 0.494