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 2col_1_A DATA FIRST_RESID 7 DATA SEQUENCE AGYANAADRE SGIPAAVLDG IKAVAKEKNA TLMFRLVNPH STSLIAEGVA DATA SEQUENCE TKGLGVHAKS SDWGLQAGYI PVNPNLSKLF GRAPEVIARA DNDVNSSLAH DATA SEQUENCE GHTAVDLTLS KERLDYLRQA GLVTGMADGV VASNHAGYEQ FEFRVKETSD DATA SEQUENCE GRYAVQYRRK GGDDFEAVKV IGNAAGIPLT ADIDMFAIMP HLSNFRDSAR DATA SEQUENCE SSVTSGDSVT DYLARTRRAX XXXXXXLDRE RIDLLWKIAR AGARSAVGTE DATA SEQUENCE ARRQFRYDGD MNIGVITDFE LEVRNALNRR AHAVGAQDVV QHGTEQNNPF DATA SEQUENCE PEADEKIFVV SATGESQMLT RGQLKEYIGQ QRGEGYVFYE NRAYGVAGKS DATA SEQUENCE LFDDGL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.572 177.584 -0.019 0.000 1.274 7 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 7 A CB 0.000 19.008 19.000 0.013 0.000 0.831 8 G N -1.146 107.629 108.800 -0.042 0.000 2.663 8 G HA2 0.038 3.998 3.960 -0.001 0.000 0.686 8 G HA3 0.038 3.998 3.960 -0.001 0.000 0.686 8 G C -0.386 174.509 174.900 -0.009 0.000 1.288 8 G CA -0.400 44.641 45.100 -0.099 0.000 0.836 8 G HN 1.069 nan 8.290 nan 0.000 0.584 9 Y N -0.000 120.290 120.300 -0.016 0.000 2.916 9 Y HA 0.076 4.625 4.550 -0.001 0.000 0.344 9 Y C 1.829 177.728 175.900 -0.002 0.000 1.282 9 Y CA 0.597 58.688 58.100 -0.016 0.000 1.604 9 Y CB 0.408 38.849 38.460 -0.032 0.000 1.207 9 Y HN 0.975 nan 8.280 nan 0.000 0.561 10 A N 3.642 126.574 122.820 0.187 0.000 2.288 10 A HA 0.132 4.451 4.320 -0.001 0.000 0.216 10 A C 0.399 178.030 177.584 0.079 0.000 1.199 10 A CA 0.459 52.560 52.037 0.107 0.000 0.891 10 A CB -0.026 19.025 19.000 0.086 0.000 0.923 10 A HN 0.902 nan 8.150 nan 0.000 0.500 11 N N -3.472 115.271 118.700 0.073 0.000 3.449 11 N HA 0.455 5.195 4.740 -0.001 0.000 0.312 11 N C 0.854 176.350 175.510 -0.024 0.000 1.582 11 N CA -0.195 52.873 53.050 0.029 0.000 0.850 11 N CB 0.663 39.172 38.487 0.038 0.000 1.822 11 N HN -0.065 nan 8.380 nan 0.000 0.577 12 A N 0.068 122.868 122.820 -0.032 0.000 1.929 12 A HA 0.194 4.513 4.320 -0.001 0.000 0.216 12 A C 2.291 179.816 177.584 -0.099 0.000 1.176 12 A CA 1.863 53.855 52.037 -0.075 0.000 0.628 12 A CB -1.248 17.722 19.000 -0.050 0.000 0.816 12 A HN 0.738 nan 8.150 nan 0.000 0.444 13 A N 0.665 123.475 122.820 -0.017 0.000 1.865 13 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 13 A C 1.751 179.269 177.584 -0.109 0.000 1.191 13 A CA 2.047 54.117 52.037 0.055 0.000 0.623 13 A CB -0.780 18.372 19.000 0.252 0.000 0.826 13 A HN 0.459 nan 8.150 nan 0.000 0.444 14 D N -0.416 119.951 120.400 -0.056 0.000 2.133 14 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 14 D C 2.104 178.006 176.300 -0.663 0.000 0.997 14 D CA 1.564 55.412 54.000 -0.253 0.000 0.840 14 D CB -0.385 40.441 40.800 0.043 0.000 0.947 14 D HN 0.514 nan 8.370 nan 0.000 0.452 15 R N 0.446 120.536 120.500 -0.683 0.000 2.148 15 R HA 0.001 4.341 4.340 -0.001 0.000 0.223 15 R C 1.916 177.915 176.300 -0.501 0.000 1.088 15 R CA 0.784 56.395 56.100 -0.815 0.000 0.985 15 R CB -0.021 29.961 30.300 -0.530 0.000 0.880 15 R HN 0.344 nan 8.270 nan 0.000 0.451 16 E N 0.059 120.031 120.200 -0.380 0.000 2.447 16 E HA -0.035 4.315 4.350 -0.001 0.000 0.195 16 E C 1.589 177.994 176.600 -0.325 0.000 1.028 16 E CA 0.745 56.977 56.400 -0.280 0.000 0.876 16 E CB 0.370 29.958 29.700 -0.186 0.000 0.885 16 E HN 0.285 nan 8.360 nan 0.000 0.500 17 S N 0.336 115.731 115.700 -0.509 0.000 2.423 17 S HA -0.017 4.452 4.470 -0.001 0.000 0.231 17 S C 1.834 176.193 174.600 -0.402 0.000 1.014 17 S CA 0.689 58.521 58.200 -0.615 0.000 0.965 17 S CB -0.246 62.142 63.200 -1.354 0.000 0.785 17 S HN 0.357 nan 8.310 nan 0.000 0.495 18 G N 0.796 109.390 108.800 -0.343 0.000 2.147 18 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.244 18 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.244 18 G C -0.102 174.680 174.900 -0.196 0.000 1.005 18 G CA 0.272 45.235 45.100 -0.229 0.000 0.713 18 G HN 0.612 nan 8.290 nan 0.000 0.515 19 I N 1.102 121.540 120.570 -0.220 0.000 2.354 19 I HA 0.320 4.490 4.170 -0.001 0.000 0.292 19 I C -1.978 174.134 176.117 -0.008 0.000 0.989 19 I CA -2.638 58.566 61.300 -0.160 0.000 1.188 19 I CB 1.852 39.693 38.000 -0.264 0.000 1.342 19 I HN -0.163 nan 8.210 nan 0.000 0.457 20 P HA -0.014 nan 4.420 nan 0.000 0.266 20 P C 0.363 177.602 177.300 -0.102 0.000 1.195 20 P CA 0.120 63.193 63.100 -0.044 0.000 0.768 20 P CB 0.843 32.492 31.700 -0.084 0.000 0.838 21 A N 4.366 126.993 122.820 -0.321 0.000 1.859 21 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 21 A C 2.188 179.626 177.584 -0.243 0.000 1.198 21 A CA 2.549 54.270 52.037 -0.526 0.000 0.629 21 A CB -1.789 16.724 19.000 -0.813 0.000 0.830 21 A HN 0.553 nan 8.150 nan 0.000 0.446 22 A N -0.824 121.883 122.820 -0.188 0.000 1.892 22 A HA -0.100 4.220 4.320 -0.001 0.000 0.218 22 A C 2.278 179.811 177.584 -0.084 0.000 1.188 22 A CA 2.221 54.189 52.037 -0.115 0.000 0.631 22 A CB -1.129 17.816 19.000 -0.091 0.000 0.822 22 A HN 0.510 nan 8.150 nan 0.000 0.447 23 V N -0.420 119.441 119.914 -0.087 0.000 2.295 23 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 23 V C 2.459 178.516 176.094 -0.062 0.000 1.049 23 V CA 1.886 64.141 62.300 -0.074 0.000 1.024 23 V CB -0.802 30.969 31.823 -0.087 0.000 0.648 23 V HN 0.606 nan 8.190 nan 0.000 0.447 24 L N 0.271 121.458 121.223 -0.061 0.000 2.265 24 L HA -0.140 4.199 4.340 -0.001 0.000 0.215 24 L C 1.885 178.763 176.870 0.013 0.000 1.117 24 L CA 1.875 56.705 54.840 -0.017 0.000 0.782 24 L CB -0.952 41.128 42.059 0.037 0.000 0.914 24 L HN 0.281 nan 8.230 nan 0.000 0.441 25 D N -0.527 119.862 120.400 -0.019 0.000 2.178 25 D HA -0.075 4.565 4.640 -0.001 0.000 0.202 25 D C 2.073 178.377 176.300 0.006 0.000 0.974 25 D CA 1.272 55.267 54.000 -0.008 0.000 0.841 25 D CB -0.125 40.654 40.800 -0.037 0.000 0.953 25 D HN 0.502 nan 8.370 nan 0.000 0.478 26 G N 0.494 109.293 108.800 -0.002 0.000 2.396 26 G HA2 -0.123 3.836 3.960 -0.001 0.000 0.214 26 G HA3 -0.123 3.836 3.960 -0.001 0.000 0.214 26 G C 1.818 176.739 174.900 0.035 0.000 1.166 26 G CA -0.015 45.089 45.100 0.007 0.000 0.793 26 G HN 0.230 nan 8.290 nan 0.000 0.533 27 I N 0.533 121.132 120.570 0.047 0.000 2.151 27 I HA -0.251 3.919 4.170 -0.001 0.000 0.243 27 I C 2.841 179.032 176.117 0.123 0.000 1.080 27 I CA 1.426 62.793 61.300 0.112 0.000 1.339 27 I CB -0.092 37.971 38.000 0.105 0.000 1.039 27 I HN 0.131 nan 8.210 nan 0.000 0.409 28 K N 0.471 120.927 120.400 0.094 0.000 2.057 28 K HA -0.114 4.206 4.320 -0.001 0.000 0.206 28 K C 2.245 178.885 176.600 0.066 0.000 1.050 28 K CA 1.401 57.739 56.287 0.084 0.000 0.935 28 K CB -0.220 32.323 32.500 0.072 0.000 0.715 28 K HN 0.320 nan 8.250 nan 0.000 0.439 29 A N 0.995 123.845 122.820 0.051 0.000 1.898 29 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 29 A C 2.336 179.946 177.584 0.043 0.000 1.181 29 A CA 1.297 53.357 52.037 0.039 0.000 0.620 29 A CB -0.508 18.507 19.000 0.025 0.000 0.819 29 A HN 0.066 nan 8.150 nan 0.000 0.442 30 V N -0.290 119.654 119.914 0.049 0.000 2.453 30 V HA -0.158 3.962 4.120 -0.001 0.000 0.247 30 V C 3.014 179.149 176.094 0.068 0.000 1.048 30 V CA 1.585 63.912 62.300 0.045 0.000 1.049 30 V CB -1.040 30.807 31.823 0.039 0.000 0.672 30 V HN 0.595 nan 8.190 nan 0.000 0.457 31 A N -0.299 122.576 122.820 0.092 0.000 1.978 31 A HA -0.293 4.027 4.320 -0.001 0.000 0.220 31 A C 2.280 179.929 177.584 0.109 0.000 1.170 31 A CA 2.385 54.489 52.037 0.111 0.000 0.636 31 A CB -0.377 18.689 19.000 0.111 0.000 0.810 31 A HN 0.527 nan 8.150 nan 0.000 0.448 32 K N -0.896 119.554 120.400 0.083 0.000 2.242 32 K HA 0.045 4.365 4.320 -0.001 0.000 0.200 32 K C 1.843 178.483 176.600 0.067 0.000 1.050 32 K CA 0.807 57.139 56.287 0.075 0.000 0.981 32 K CB 0.010 32.543 32.500 0.055 0.000 0.795 32 K HN 0.521 nan 8.250 nan 0.000 0.477 33 E N 0.237 120.471 120.200 0.056 0.000 2.077 33 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 33 E C 1.114 177.748 176.600 0.055 0.000 0.989 33 E CA 1.088 57.513 56.400 0.042 0.000 0.800 33 E CB 0.319 30.035 29.700 0.026 0.000 0.746 33 E HN 0.048 nan 8.360 nan 0.000 0.452 34 K N -0.033 120.417 120.400 0.083 0.000 2.374 34 K HA 0.062 4.382 4.320 -0.001 0.000 0.196 34 K C -0.062 176.680 176.600 0.237 0.000 1.023 34 K CA 0.022 56.393 56.287 0.139 0.000 1.103 34 K CB 0.004 32.560 32.500 0.093 0.000 0.848 34 K HN 0.176 nan 8.250 nan 0.000 0.528 35 N N 0.833 119.647 118.700 0.191 0.000 2.727 35 N HA -0.226 4.514 4.740 -0.001 0.000 0.251 35 N C -1.194 174.542 175.510 0.377 0.000 1.040 35 N CA 0.286 53.475 53.050 0.231 0.000 0.712 35 N CB -0.515 38.054 38.487 0.137 0.000 0.912 35 N HN 0.302 nan 8.380 nan 0.000 0.545 36 A N 0.803 123.833 122.820 0.349 0.000 2.398 36 A HA 0.536 4.856 4.320 -0.001 0.000 0.301 36 A C -0.032 177.687 177.584 0.225 0.000 1.041 36 A CA -0.369 51.895 52.037 0.379 0.000 0.711 36 A CB 1.712 21.004 19.000 0.487 0.000 1.240 36 A HN 0.205 nan 8.150 nan 0.000 0.420 37 T N 3.103 117.750 114.554 0.154 0.000 2.761 37 T HA 0.472 4.822 4.350 -0.001 0.000 0.296 37 T C -0.163 174.567 174.700 0.050 0.000 0.934 37 T CA 0.362 62.489 62.100 0.044 0.000 1.091 37 T CB -0.455 68.394 68.868 -0.031 0.000 0.896 37 T HN 0.404 nan 8.240 nan 0.000 0.515 38 L N 5.001 126.222 121.223 -0.004 0.000 2.296 38 L HA 0.599 4.939 4.340 -0.001 0.000 0.286 38 L C -0.043 176.653 176.870 -0.291 0.000 1.023 38 L CA -0.661 54.084 54.840 -0.159 0.000 0.812 38 L CB 1.304 43.295 42.059 -0.115 0.000 1.223 38 L HN 0.436 nan 8.230 nan 0.000 0.421 39 M N 3.358 122.716 119.600 -0.403 0.000 2.383 39 M HA 0.611 5.091 4.480 -0.001 0.000 0.325 39 M C -1.295 174.815 176.300 -0.316 0.000 1.092 39 M CA -0.284 54.892 55.300 -0.208 0.000 0.961 39 M CB 2.188 34.825 32.600 0.062 0.000 1.672 39 M HN 0.279 nan 8.290 nan 0.000 0.438 40 F N 0.064 120.110 119.950 0.159 0.000 2.603 40 F HA 0.640 5.167 4.527 -0.000 0.000 0.317 40 F C -0.023 175.868 175.800 0.152 0.000 1.066 40 F CA -1.058 57.062 58.000 0.200 0.000 0.941 40 F CB 1.397 40.531 39.000 0.222 0.000 1.291 40 F HN 0.400 nan 8.300 nan 0.000 0.472 41 R N 0.933 121.637 120.500 0.339 0.000 2.500 41 R HA 0.557 4.896 4.340 -0.001 0.000 0.275 41 R C -0.717 175.666 176.300 0.139 0.000 1.051 41 R CA -0.955 55.249 56.100 0.174 0.000 1.088 41 R CB 0.884 31.289 30.300 0.176 0.000 1.063 41 R HN 0.533 nan 8.270 nan 0.000 0.511 42 L N 1.653 122.907 121.223 0.051 0.000 2.514 42 L HA 0.024 4.364 4.340 -0.001 0.000 0.280 42 L C -0.053 176.803 176.870 -0.023 0.000 1.223 42 L CA 0.041 54.873 54.840 -0.014 0.000 0.864 42 L CB 0.304 42.333 42.059 -0.050 0.000 1.118 42 L HN 0.270 nan 8.230 nan 0.000 0.494 43 V N 3.157 123.023 119.914 -0.079 0.000 2.407 43 V HA 0.122 4.242 4.120 -0.001 0.000 0.278 43 V C 0.523 176.554 176.094 -0.105 0.000 1.037 43 V CA -0.756 61.496 62.300 -0.080 0.000 0.900 43 V CB 1.315 33.070 31.823 -0.114 0.000 0.983 43 V HN 0.706 nan 8.190 nan 0.000 0.459 44 N N 7.619 126.266 118.700 -0.088 0.000 2.412 44 N HA 0.039 4.778 4.740 -0.001 0.000 0.258 44 N C -1.196 174.219 175.510 -0.157 0.000 1.236 44 N CA -1.049 51.928 53.050 -0.121 0.000 0.882 44 N CB 1.643 40.076 38.487 -0.091 0.000 1.066 44 N HN 0.373 nan 8.380 nan 0.000 0.465 45 P HA -0.120 nan 4.420 nan 0.000 0.221 45 P C 0.218 177.455 177.300 -0.105 0.000 1.145 45 P CA 1.286 64.278 63.100 -0.180 0.000 0.795 45 P CB 0.077 31.672 31.700 -0.175 0.000 0.775 46 H N -1.087 117.974 119.070 -0.015 0.000 2.543 46 H HA 0.241 4.797 4.556 -0.001 0.000 0.269 46 H C 1.466 176.683 175.328 -0.185 0.000 1.005 46 H CA 0.192 56.223 56.048 -0.028 0.000 1.146 46 H CB -0.197 29.595 29.762 0.050 0.000 1.353 46 H HN 0.156 nan 8.280 nan 0.000 0.595 47 S N -1.009 114.624 115.700 -0.111 0.000 2.539 47 S HA -0.017 4.452 4.470 -0.001 0.000 0.226 47 S C 1.993 176.475 174.600 -0.196 0.000 1.054 47 S CA 0.253 58.351 58.200 -0.170 0.000 0.910 47 S CB 0.455 63.576 63.200 -0.132 0.000 0.818 47 S HN 0.384 nan 8.310 nan 0.000 0.490 48 T N 1.603 116.042 114.554 -0.191 0.000 2.653 48 T HA -0.176 4.173 4.350 -0.001 0.000 0.268 48 T C 1.971 176.552 174.700 -0.197 0.000 1.035 48 T CA 1.958 63.953 62.100 -0.175 0.000 1.154 48 T CB -0.560 68.217 68.868 -0.151 0.000 0.862 48 T HN 0.371 nan 8.240 nan 0.000 0.441 49 S N 0.380 115.899 115.700 -0.303 0.000 2.383 49 S HA 0.026 4.495 4.470 -0.001 0.000 0.227 49 S C 1.984 176.470 174.600 -0.190 0.000 1.026 49 S CA 0.665 58.702 58.200 -0.272 0.000 0.981 49 S CB -0.493 62.450 63.200 -0.428 0.000 0.818 49 S HN 0.428 nan 8.310 nan 0.000 0.472 50 L N 0.810 121.905 121.223 -0.213 0.000 1.994 50 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 50 L C 2.379 179.181 176.870 -0.113 0.000 1.071 50 L CA 1.380 56.120 54.840 -0.167 0.000 0.745 50 L CB -0.664 41.238 42.059 -0.261 0.000 0.892 50 L HN 0.309 nan 8.230 nan 0.000 0.431 51 I N 0.247 120.745 120.570 -0.120 0.000 2.315 51 I HA -0.326 3.844 4.170 -0.001 0.000 0.251 51 I C 2.673 178.749 176.117 -0.067 0.000 1.125 51 I CA 1.290 62.539 61.300 -0.085 0.000 1.392 51 I CB -0.345 37.600 38.000 -0.092 0.000 1.065 51 I HN 0.259 nan 8.210 nan 0.000 0.424 52 A N 0.556 123.328 122.820 -0.080 0.000 2.016 52 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 52 A C 2.105 179.662 177.584 -0.046 0.000 1.162 52 A CA 1.233 53.230 52.037 -0.066 0.000 0.662 52 A CB -0.395 18.557 19.000 -0.079 0.000 0.812 52 A HN 0.629 nan 8.150 nan 0.000 0.450 53 E N -1.615 118.561 120.200 -0.041 0.000 2.474 53 E HA 0.350 4.700 4.350 -0.001 0.000 0.195 53 E C 0.821 177.420 176.600 -0.003 0.000 1.039 53 E CA 0.560 56.949 56.400 -0.019 0.000 0.881 53 E CB -0.064 29.629 29.700 -0.012 0.000 0.970 53 E HN 0.703 nan 8.360 nan 0.000 0.486 54 G N 0.747 109.545 108.800 -0.004 0.000 2.147 54 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.128 54 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.128 54 G C 0.026 174.939 174.900 0.021 0.000 1.026 54 G CA -0.092 45.016 45.100 0.014 0.000 0.693 54 G HN 0.141 nan 8.290 nan 0.000 0.499 55 V N 1.020 120.936 119.914 0.004 0.000 2.775 55 V HA 0.682 4.802 4.120 -0.001 0.000 0.299 55 V C 1.223 177.326 176.094 0.014 0.000 1.062 55 V CA 0.046 62.354 62.300 0.014 0.000 1.063 55 V CB 1.365 33.169 31.823 -0.032 0.000 0.994 55 V HN 1.071 nan 8.190 nan 0.000 0.483 56 A N 3.428 126.269 122.820 0.034 0.000 2.332 56 A HA 0.562 4.881 4.320 -0.001 0.000 0.258 56 A C 0.337 177.932 177.584 0.018 0.000 1.087 56 A CA -0.071 51.989 52.037 0.039 0.000 0.802 56 A CB 0.408 19.442 19.000 0.056 0.000 1.042 56 A HN 0.776 nan 8.150 nan 0.000 0.489 57 T N 0.577 115.146 114.554 0.025 0.000 2.929 57 T HA 0.495 4.845 4.350 -0.001 0.000 0.284 57 T C 0.036 174.753 174.700 0.027 0.000 1.014 57 T CA -0.547 61.562 62.100 0.015 0.000 1.051 57 T CB 0.635 69.513 68.868 0.016 0.000 1.028 57 T HN 0.732 nan 8.240 nan 0.000 0.485 58 K N 1.184 121.596 120.400 0.020 0.000 2.143 58 K HA 0.723 5.043 4.320 -0.001 0.000 0.272 58 K C 0.394 177.034 176.600 0.067 0.000 1.001 58 K CA -0.859 55.437 56.287 0.014 0.000 0.915 58 K CB 1.122 33.610 32.500 -0.021 0.000 1.047 58 K HN 0.543 nan 8.250 nan 0.000 0.458 59 G N 1.354 110.190 108.800 0.060 0.000 2.557 59 G HA2 0.253 4.212 3.960 -0.001 0.000 0.302 59 G HA3 0.253 4.212 3.960 -0.001 0.000 0.302 59 G C 0.432 175.352 174.900 0.034 0.000 1.311 59 G CA -1.212 43.944 45.100 0.093 0.000 1.030 59 G HN 0.629 nan 8.290 nan 0.000 0.509 60 L N 0.406 121.617 121.223 -0.019 0.000 2.456 60 L HA 0.039 4.378 4.340 -0.001 0.000 0.224 60 L C 2.779 179.498 176.870 -0.251 0.000 1.148 60 L CA 0.847 55.611 54.840 -0.126 0.000 0.825 60 L CB -0.271 41.687 42.059 -0.168 0.000 0.937 60 L HN 0.668 nan 8.230 nan 0.000 0.450 61 G N -0.248 108.480 108.800 -0.120 0.000 2.484 61 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.218 61 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.218 61 G C 0.699 175.541 174.900 -0.097 0.000 1.130 61 G CA 0.001 45.048 45.100 -0.089 0.000 0.784 61 G HN 0.135 nan 8.290 nan 0.000 0.543 62 V N 0.888 120.741 119.914 -0.102 0.000 2.465 62 V HA 0.397 4.517 4.120 -0.001 0.000 0.279 62 V C -0.022 176.094 176.094 0.036 0.000 1.045 62 V CA -0.523 61.723 62.300 -0.090 0.000 0.938 62 V CB 1.307 33.007 31.823 -0.205 0.000 0.986 62 V HN 0.276 nan 8.190 nan 0.000 0.467 63 H N 2.642 121.701 119.070 -0.017 0.000 2.885 63 H HA 0.511 5.067 4.556 -0.001 0.000 0.237 63 H C 0.359 175.674 175.328 -0.021 0.000 1.229 63 H CA -0.243 55.789 56.048 -0.027 0.000 0.947 63 H CB 0.969 30.714 29.762 -0.028 0.000 2.223 63 H HN 0.703 nan 8.280 nan 0.000 0.628 64 A N 1.915 124.789 122.820 0.091 0.000 2.366 64 A HA 0.328 4.648 4.320 -0.001 0.000 0.322 64 A C 0.191 177.788 177.584 0.022 0.000 1.397 64 A CA -0.737 51.327 52.037 0.044 0.000 0.984 64 A CB 0.228 19.245 19.000 0.028 0.000 1.149 64 A HN 0.021 nan 8.150 nan 0.000 0.540 65 K N 1.803 122.211 120.400 0.014 0.000 2.600 65 K HA -0.044 4.276 4.320 -0.001 0.000 0.280 65 K C 1.115 177.721 176.600 0.009 0.000 0.971 65 K CA 0.766 57.059 56.287 0.010 0.000 1.053 65 K CB 0.002 32.515 32.500 0.022 0.000 0.856 65 K HN 0.881 nan 8.250 nan 0.000 0.495 66 S N 0.613 116.315 115.700 0.003 0.000 2.625 66 S HA 0.195 4.665 4.470 -0.001 0.000 0.262 66 S C 0.323 174.906 174.600 -0.028 0.000 1.223 66 S CA -0.686 57.505 58.200 -0.014 0.000 0.993 66 S CB 1.071 64.260 63.200 -0.018 0.000 1.051 66 S HN 0.510 nan 8.310 nan 0.000 0.562 67 S N -0.001 115.650 115.700 -0.081 0.000 2.503 67 S HA 0.432 4.902 4.470 -0.001 0.000 0.301 67 S C -0.419 174.107 174.600 -0.123 0.000 1.087 67 S CA -0.561 57.528 58.200 -0.186 0.000 1.042 67 S CB 0.975 63.935 63.200 -0.400 0.000 1.043 67 S HN 0.798 nan 8.310 nan 0.000 0.489 68 D N 2.786 123.158 120.400 -0.047 0.000 2.431 68 D HA 0.145 4.785 4.640 -0.001 0.000 0.213 68 D C 0.338 176.687 176.300 0.082 0.000 1.130 68 D CA -0.289 53.772 54.000 0.102 0.000 0.834 68 D CB 0.027 40.956 40.800 0.215 0.000 0.985 68 D HN 0.586 nan 8.370 nan 0.000 0.504 69 W N -0.073 121.070 121.300 -0.261 0.000 3.165 69 W HA 0.587 5.247 4.660 -0.001 0.000 0.351 69 W C 0.339 176.645 176.519 -0.354 0.000 1.164 69 W CA -0.758 56.339 57.345 -0.413 0.000 1.074 69 W CB 0.157 28.989 29.460 -1.047 0.000 1.499 69 W HN 0.142 nan 8.180 nan 0.000 0.600 70 G N 0.389 109.178 108.800 -0.019 0.000 2.907 70 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.242 70 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.242 70 G C 0.364 175.084 174.900 -0.301 0.000 1.448 70 G CA 0.322 45.289 45.100 -0.221 0.000 0.911 70 G HN 0.788 nan 8.290 nan 0.000 0.553 71 L N 0.472 121.523 121.223 -0.287 0.000 2.127 71 L HA -0.169 4.170 4.340 -0.001 0.000 0.211 71 L C 3.106 179.888 176.870 -0.147 0.000 1.089 71 L CA 2.336 57.079 54.840 -0.163 0.000 0.757 71 L CB -0.392 41.608 42.059 -0.098 0.000 0.899 71 L HN 0.828 nan 8.230 nan 0.000 0.434 72 Q N 0.953 120.587 119.800 -0.277 0.000 2.515 72 Q HA 0.016 4.356 4.340 -0.001 0.000 0.212 72 Q C 0.900 176.845 176.000 -0.093 0.000 0.970 72 Q CA 0.626 56.309 55.803 -0.200 0.000 0.941 72 Q CB -0.346 28.162 28.738 -0.384 0.000 0.998 72 Q HN 0.394 nan 8.270 nan 0.000 0.518 73 A N 0.832 123.545 122.820 -0.178 0.000 2.565 73 A HA 0.366 4.686 4.320 -0.001 0.000 0.237 73 A C 1.322 178.859 177.584 -0.079 0.000 1.053 73 A CA 0.923 52.872 52.037 -0.147 0.000 0.755 73 A CB -0.460 18.412 19.000 -0.214 0.000 0.980 73 A HN 0.813 nan 8.150 nan 0.000 0.506 74 G N 0.581 109.318 108.800 -0.105 0.000 2.213 74 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.236 74 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.236 74 G C 0.053 174.688 174.900 -0.441 0.000 0.991 74 G CA 0.609 45.555 45.100 -0.257 0.000 0.629 74 G HN 0.860 nan 8.290 nan 0.000 0.517 75 Y N -0.621 119.625 120.300 -0.091 0.000 2.654 75 Y HA 0.757 5.307 4.550 -0.001 0.000 0.327 75 Y C 0.867 176.708 175.900 -0.098 0.000 1.122 75 Y CA -1.167 56.879 58.100 -0.091 0.000 1.227 75 Y CB 1.196 39.593 38.460 -0.104 0.000 1.370 75 Y HN 0.016 nan 8.280 nan 0.000 0.528 76 I N 4.163 124.795 120.570 0.103 0.000 2.460 76 I HA 0.242 4.412 4.170 -0.001 0.000 0.277 76 I C -2.493 173.620 176.117 -0.007 0.000 1.057 76 I CA -2.178 59.132 61.300 0.016 0.000 1.179 76 I CB 0.844 38.843 38.000 -0.002 0.000 1.329 76 I HN 0.172 nan 8.210 nan 0.000 0.478 77 P HA 0.003 nan 4.420 nan 0.000 0.266 77 P C 0.906 178.167 177.300 -0.066 0.000 1.195 77 P CA 0.077 63.116 63.100 -0.100 0.000 0.768 77 P CB 1.911 33.505 31.700 -0.177 0.000 0.838 78 V N 1.741 121.616 119.914 -0.065 0.000 2.407 78 V HA -0.085 4.034 4.120 -0.001 0.000 0.245 78 V C 1.504 177.588 176.094 -0.017 0.000 1.041 78 V CA 1.314 63.597 62.300 -0.027 0.000 1.040 78 V CB -1.088 30.727 31.823 -0.014 0.000 0.671 78 V HN 0.658 nan 8.190 nan 0.000 0.455 79 N N 1.304 119.978 118.700 -0.043 0.000 2.405 79 N HA 0.093 4.833 4.740 -0.001 0.000 0.260 79 N C -1.966 173.541 175.510 -0.006 0.000 1.152 79 N CA -1.597 51.450 53.050 -0.006 0.000 0.948 79 N CB 1.724 40.203 38.487 -0.013 0.000 1.111 79 N HN 0.099 nan 8.380 nan 0.000 0.485 80 P HA -0.055 nan 4.420 nan 0.000 0.226 80 P C 0.502 177.872 177.300 0.117 0.000 1.146 80 P CA 0.862 63.998 63.100 0.061 0.000 0.773 80 P CB 0.311 32.051 31.700 0.067 0.000 0.772 81 N N -0.901 117.884 118.700 0.142 0.000 2.494 81 N HA 0.009 4.749 4.740 -0.001 0.000 0.182 81 N C 1.351 177.070 175.510 0.349 0.000 1.076 81 N CA 0.795 54.011 53.050 0.277 0.000 0.908 81 N CB -0.175 38.546 38.487 0.389 0.000 0.967 81 N HN 0.298 nan 8.380 nan 0.000 0.449 82 L N 0.210 121.465 121.223 0.053 0.000 2.477 82 L HA 0.115 4.455 4.340 -0.001 0.000 0.220 82 L C 1.294 178.017 176.870 -0.245 0.000 1.106 82 L CA 0.103 54.828 54.840 -0.192 0.000 0.851 82 L CB -0.413 41.395 42.059 -0.419 0.000 0.994 82 L HN 0.025 nan 8.230 nan 0.000 0.462 83 S N 0.614 116.314 115.700 -0.000 0.000 2.661 83 S HA 0.095 4.565 4.470 -0.001 0.000 0.265 83 S C 0.823 175.574 174.600 0.251 0.000 1.225 83 S CA -0.744 57.465 58.200 0.016 0.000 0.986 83 S CB 0.578 63.798 63.200 0.034 0.000 1.008 83 S HN 0.331 nan 8.310 nan 0.000 0.565 84 K N 0.135 120.654 120.400 0.198 0.000 3.156 84 K HA 0.121 4.440 4.320 -0.001 0.000 0.276 84 K C -0.029 176.737 176.600 0.278 0.000 0.852 84 K CA 0.478 56.941 56.287 0.294 0.000 1.083 84 K CB -0.946 31.665 32.500 0.185 0.000 1.018 84 K HN 0.563 nan 8.250 nan 0.000 0.444 85 L N 0.949 122.362 121.223 0.317 0.000 3.313 85 L HA 0.193 4.532 4.340 -0.001 0.000 0.320 85 L C 0.429 177.472 176.870 0.288 0.000 1.304 85 L CA -0.490 54.494 54.840 0.240 0.000 0.920 85 L CB 0.103 42.257 42.059 0.159 0.000 1.357 85 L HN 0.206 nan 8.230 nan 0.000 0.602 86 F N 1.327 121.441 119.950 0.274 0.000 2.009 86 F HA 0.086 4.613 4.527 -0.001 0.000 0.293 86 F C 1.609 177.519 175.800 0.182 0.000 1.156 86 F CA 1.485 59.657 58.000 0.286 0.000 1.168 86 F CB 0.026 39.136 39.000 0.183 0.000 0.981 86 F HN 0.030 nan 8.300 nan 0.000 0.475 87 G N 2.184 110.933 108.800 -0.085 0.000 3.005 87 G HA2 0.431 4.391 3.960 -0.001 0.000 0.342 87 G HA3 0.431 4.391 3.960 -0.001 0.000 0.342 87 G C -0.231 174.675 174.900 0.011 0.000 1.101 87 G CA -0.622 44.388 45.100 -0.149 0.000 1.225 87 G HN 0.092 nan 8.290 nan 0.000 0.462 88 R N 0.805 121.317 120.500 0.020 0.000 3.149 88 R HA 0.794 5.134 4.340 -0.001 0.000 0.213 88 R C -0.090 176.220 176.300 0.016 0.000 1.639 88 R CA -0.708 55.415 56.100 0.039 0.000 0.930 88 R CB 0.511 30.850 30.300 0.064 0.000 2.313 88 R HN 0.425 nan 8.270 nan 0.000 0.533 89 A N 1.066 123.899 122.820 0.022 0.000 2.324 89 A HA 0.499 4.818 4.320 -0.001 0.000 0.330 89 A C -2.056 175.538 177.584 0.017 0.000 1.165 89 A CA -1.567 50.478 52.037 0.014 0.000 0.813 89 A CB 1.095 20.104 19.000 0.015 0.000 1.197 89 A HN 0.254 nan 8.150 nan 0.000 0.484 90 P HA -0.168 nan 4.420 nan 0.000 0.222 90 P C 1.161 178.472 177.300 0.018 0.000 1.142 90 P CA 1.081 64.189 63.100 0.014 0.000 0.788 90 P CB 0.407 32.111 31.700 0.008 0.000 0.767 91 E N -0.556 119.654 120.200 0.018 0.000 2.046 91 E HA -0.090 4.260 4.350 -0.001 0.000 0.190 91 E C 1.893 178.507 176.600 0.023 0.000 0.982 91 E CA 1.065 57.477 56.400 0.019 0.000 0.800 91 E CB -0.413 29.297 29.700 0.018 0.000 0.756 91 E HN 0.049 nan 8.360 nan 0.000 0.449 92 V N 1.625 121.555 119.914 0.026 0.000 2.255 92 V HA -0.227 3.893 4.120 -0.001 0.000 0.243 92 V C 2.496 178.613 176.094 0.038 0.000 1.038 92 V CA 1.405 63.724 62.300 0.032 0.000 1.008 92 V CB -0.451 31.394 31.823 0.037 0.000 0.645 92 V HN 0.250 nan 8.190 nan 0.000 0.449 93 I N 0.666 121.261 120.570 0.042 0.000 2.502 93 I HA -0.291 3.878 4.170 -0.001 0.000 0.258 93 I C 2.471 178.615 176.117 0.045 0.000 1.172 93 I CA 1.379 62.710 61.300 0.051 0.000 1.430 93 I CB -0.554 37.477 38.000 0.052 0.000 1.086 93 I HN 0.323 nan 8.210 nan 0.000 0.440 94 A N 1.054 123.895 122.820 0.036 0.000 1.874 94 A HA -0.096 4.223 4.320 -0.001 0.000 0.214 94 A C 2.392 179.995 177.584 0.032 0.000 1.189 94 A CA 0.779 52.835 52.037 0.032 0.000 0.615 94 A CB -0.392 18.624 19.000 0.027 0.000 0.830 94 A HN 0.274 nan 8.150 nan 0.000 0.443 95 R N -0.082 120.437 120.500 0.031 0.000 2.139 95 R HA -0.139 4.201 4.340 -0.001 0.000 0.243 95 R C 2.257 178.577 176.300 0.033 0.000 1.145 95 R CA 1.256 57.373 56.100 0.029 0.000 0.976 95 R CB -0.481 29.834 30.300 0.024 0.000 0.866 95 R HN 0.500 nan 8.270 nan 0.000 0.449 96 A N 1.263 124.105 122.820 0.037 0.000 2.014 96 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 96 A C 1.570 179.178 177.584 0.041 0.000 1.163 96 A CA 1.203 53.264 52.037 0.040 0.000 0.652 96 A CB -0.156 18.872 19.000 0.047 0.000 0.808 96 A HN 0.169 nan 8.150 nan 0.000 0.449 97 D N 0.576 121.000 120.400 0.040 0.000 2.123 97 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 97 D C 1.422 177.743 176.300 0.035 0.000 0.992 97 D CA 1.299 55.321 54.000 0.037 0.000 0.833 97 D CB -0.269 40.552 40.800 0.035 0.000 0.954 97 D HN 0.411 nan 8.370 nan 0.000 0.455 98 N N 1.705 120.427 118.700 0.036 0.000 2.013 98 N HA -0.153 4.587 4.740 -0.001 0.000 0.195 98 N C 1.366 176.904 175.510 0.048 0.000 1.051 98 N CA 1.015 54.088 53.050 0.038 0.000 0.851 98 N CB -0.728 37.783 38.487 0.040 0.000 1.044 98 N HN 0.308 nan 8.380 nan 0.000 0.422 99 D N 1.151 121.586 120.400 0.057 0.000 2.154 99 D HA -0.154 4.486 4.640 -0.001 0.000 0.190 99 D C 2.148 178.486 176.300 0.064 0.000 1.003 99 D CA 1.356 55.402 54.000 0.077 0.000 0.849 99 D CB -0.559 40.288 40.800 0.079 0.000 0.942 99 D HN 0.056 nan 8.370 nan 0.000 0.446 100 V N 2.498 122.441 119.914 0.047 0.000 2.250 100 V HA -0.315 3.805 4.120 -0.001 0.000 0.250 100 V C 2.156 178.272 176.094 0.036 0.000 1.060 100 V CA 2.043 64.365 62.300 0.037 0.000 1.030 100 V CB -0.724 31.116 31.823 0.029 0.000 0.643 100 V HN 0.159 nan 8.190 nan 0.000 0.445 101 N N 1.169 119.885 118.700 0.027 0.000 2.018 101 N HA -0.202 4.538 4.740 -0.001 0.000 0.196 101 N C 2.197 177.703 175.510 -0.007 0.000 1.043 101 N CA 2.286 55.340 53.050 0.008 0.000 0.856 101 N CB -0.970 37.521 38.487 0.007 0.000 1.042 101 N HN 0.701 nan 8.380 nan 0.000 0.423 102 S N 0.990 116.705 115.700 0.024 0.000 2.369 102 S HA -0.176 4.293 4.470 -0.001 0.000 0.225 102 S C 2.086 176.729 174.600 0.071 0.000 1.043 102 S CA 2.115 60.343 58.200 0.048 0.000 1.074 102 S CB -0.880 62.383 63.200 0.104 0.000 0.962 102 S HN 0.333 nan 8.310 nan 0.000 0.433 103 S N 1.971 117.753 115.700 0.137 0.000 2.447 103 S HA 0.207 4.676 4.470 -0.001 0.000 0.233 103 S C 1.764 176.485 174.600 0.201 0.000 1.006 103 S CA 0.987 59.362 58.200 0.290 0.000 0.957 103 S CB -0.498 62.838 63.200 0.227 0.000 0.773 103 S HN 0.439 nan 8.310 nan 0.000 0.507 104 L N 0.560 121.824 121.223 0.069 0.000 2.313 104 L HA 0.090 4.430 4.340 -0.001 0.000 0.214 104 L C 2.524 179.365 176.870 -0.049 0.000 1.119 104 L CA 0.766 55.625 54.840 0.031 0.000 0.809 104 L CB -0.385 41.684 42.059 0.017 0.000 0.933 104 L HN 0.366 nan 8.230 nan 0.000 0.449 105 A N -1.838 120.884 122.820 -0.163 0.000 1.984 105 A HA -0.020 4.300 4.320 -0.001 0.000 0.214 105 A C 0.701 178.123 177.584 -0.271 0.000 1.173 105 A CA 0.378 52.258 52.037 -0.262 0.000 0.673 105 A CB -0.149 18.603 19.000 -0.413 0.000 0.830 105 A HN 0.305 nan 8.150 nan 0.000 0.453 106 H N -0.355 118.686 119.070 -0.048 0.000 2.821 106 H HA 0.386 4.942 4.556 -0.000 0.000 0.262 106 H C 1.554 176.697 175.328 -0.308 0.000 1.402 106 H CA -0.007 55.965 56.048 -0.126 0.000 1.293 106 H CB -0.040 29.663 29.762 -0.099 0.000 1.533 106 H HN 0.469 nan 8.280 nan 0.000 0.528 107 G N 2.368 111.097 108.800 -0.119 0.000 2.587 107 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.246 107 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.246 107 G C 0.410 175.200 174.900 -0.183 0.000 1.058 107 G CA 0.452 45.438 45.100 -0.190 0.000 0.658 107 G HN 0.605 nan 8.290 nan 0.000 0.538 108 H N 2.181 121.280 119.070 0.048 0.000 2.803 108 H HA 0.452 5.008 4.556 -0.001 0.000 0.330 108 H C 1.159 176.499 175.328 0.019 0.000 1.057 108 H CA 0.812 56.880 56.048 0.033 0.000 1.458 108 H CB 0.571 30.354 29.762 0.035 0.000 1.470 108 H HN 0.565 nan 8.280 nan 0.000 0.560 109 T N -0.790 113.851 114.554 0.145 0.000 2.912 109 T HA 0.660 5.009 4.350 -0.001 0.000 0.280 109 T C 0.323 175.061 174.700 0.062 0.000 0.989 109 T CA -1.054 61.092 62.100 0.077 0.000 0.995 109 T CB 1.468 70.370 68.868 0.057 0.000 1.077 109 T HN 0.602 nan 8.240 nan 0.000 0.531 110 A N 1.658 124.499 122.820 0.035 0.000 2.399 110 A HA 0.648 4.968 4.320 -0.001 0.000 0.327 110 A C -0.126 177.462 177.584 0.007 0.000 1.367 110 A CA -0.728 51.321 52.037 0.019 0.000 0.842 110 A CB 0.004 19.014 19.000 0.016 0.000 1.142 110 A HN 0.755 nan 8.150 nan 0.000 0.495 111 V N 1.325 121.236 119.914 -0.005 0.000 3.109 111 V HA 0.278 4.398 4.120 -0.001 0.000 0.317 111 V C -0.146 175.921 176.094 -0.044 0.000 1.074 111 V CA -0.783 61.506 62.300 -0.019 0.000 1.033 111 V CB 1.576 33.387 31.823 -0.020 0.000 1.111 111 V HN 0.749 nan 8.190 nan 0.000 0.458 112 D N 2.289 122.662 120.400 -0.044 0.000 2.316 112 D HA 0.274 4.914 4.640 -0.001 0.000 0.245 112 D C -0.186 176.053 176.300 -0.102 0.000 1.171 112 D CA -0.327 53.642 54.000 -0.052 0.000 0.856 112 D CB 1.195 41.981 40.800 -0.024 0.000 1.090 112 D HN 0.280 nan 8.370 nan 0.000 0.476 113 L N 3.826 124.959 121.223 -0.150 0.000 2.615 113 L HA 0.117 4.457 4.340 -0.001 0.000 0.271 113 L C 0.164 176.933 176.870 -0.169 0.000 1.183 113 L CA 0.508 55.194 54.840 -0.257 0.000 0.933 113 L CB -0.451 41.430 42.059 -0.296 0.000 1.199 113 L HN 0.431 nan 8.230 nan 0.000 0.487 114 T N 3.858 118.306 114.554 -0.177 0.000 3.078 114 T HA 0.488 4.838 4.350 -0.001 0.000 0.328 114 T C -0.082 174.598 174.700 -0.034 0.000 0.987 114 T CA -0.788 61.273 62.100 -0.065 0.000 1.049 114 T CB 0.002 68.849 68.868 -0.035 0.000 1.011 114 T HN 0.436 nan 8.240 nan 0.000 0.463 115 L N 2.667 123.905 121.223 0.025 0.000 2.474 115 L HA 0.527 4.867 4.340 -0.001 0.000 0.259 115 L C 1.281 178.241 176.870 0.150 0.000 1.232 115 L CA -0.549 54.354 54.840 0.104 0.000 0.821 115 L CB 0.527 42.656 42.059 0.116 0.000 1.108 115 L HN 0.885 nan 8.230 nan 0.000 0.495 116 S N -0.211 115.579 115.700 0.150 0.000 2.654 116 S HA 0.257 4.726 4.470 -0.001 0.000 0.283 116 S C 0.722 175.435 174.600 0.188 0.000 1.180 116 S CA -0.732 57.552 58.200 0.139 0.000 1.021 116 S CB 1.716 64.973 63.200 0.096 0.000 1.018 116 S HN 0.587 nan 8.310 nan 0.000 0.532 117 K N 1.207 121.725 120.400 0.197 0.000 2.034 117 K HA -0.193 4.127 4.320 -0.001 0.000 0.214 117 K C 1.822 178.503 176.600 0.136 0.000 1.051 117 K CA 2.387 58.815 56.287 0.235 0.000 0.931 117 K CB -0.542 32.059 32.500 0.167 0.000 0.715 117 K HN 0.775 nan 8.250 nan 0.000 0.446 118 E N -0.514 119.747 120.200 0.100 0.000 2.110 118 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 118 E C 1.986 178.645 176.600 0.098 0.000 0.988 118 E CA 1.171 57.619 56.400 0.081 0.000 0.804 118 E CB -0.105 29.631 29.700 0.059 0.000 0.745 118 E HN 0.156 nan 8.360 nan 0.000 0.458 119 R N 0.265 120.827 120.500 0.103 0.000 2.092 119 R HA -0.063 4.277 4.340 -0.001 0.000 0.231 119 R C 1.958 178.333 176.300 0.125 0.000 1.119 119 R CA 0.679 56.858 56.100 0.132 0.000 0.970 119 R CB -0.676 29.698 30.300 0.123 0.000 0.864 119 R HN 0.190 nan 8.270 nan 0.000 0.440 120 L N 0.878 122.137 121.223 0.060 0.000 2.081 120 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 120 L C 1.022 177.874 176.870 -0.030 0.000 1.080 120 L CA 2.025 56.842 54.840 -0.038 0.000 0.754 120 L CB -0.794 41.172 42.059 -0.155 0.000 0.893 120 L HN 0.212 nan 8.230 nan 0.000 0.433 121 D N -1.818 118.594 120.400 0.019 0.000 2.088 121 D HA -0.282 4.358 4.640 -0.001 0.000 0.196 121 D C 1.978 178.285 176.300 0.012 0.000 0.983 121 D CA 1.951 55.960 54.000 0.016 0.000 0.846 121 D CB -0.614 40.216 40.800 0.049 0.000 0.992 121 D HN 0.427 nan 8.370 nan 0.000 0.448 122 Y N 1.065 121.350 120.300 -0.024 0.000 2.096 122 Y HA -0.283 4.267 4.550 -0.000 0.000 0.276 122 Y C 2.036 177.908 175.900 -0.046 0.000 1.209 122 Y CA 1.449 59.535 58.100 -0.023 0.000 1.137 122 Y CB -0.366 38.086 38.460 -0.013 0.000 0.956 122 Y HN 0.001 nan 8.280 nan 0.000 0.506 123 L N 0.259 121.423 121.223 -0.098 0.000 1.989 123 L HA -0.238 4.101 4.340 -0.001 0.000 0.211 123 L C 2.521 179.245 176.870 -0.243 0.000 1.071 123 L CA 2.257 56.981 54.840 -0.194 0.000 0.749 123 L CB -0.997 41.025 42.059 -0.061 0.000 0.890 123 L HN 0.324 nan 8.230 nan 0.000 0.431 124 R N -0.899 119.499 120.500 -0.168 0.000 2.090 124 R HA -0.159 4.180 4.340 -0.001 0.000 0.228 124 R C 2.157 178.362 176.300 -0.159 0.000 1.110 124 R CA 0.977 56.988 56.100 -0.148 0.000 0.973 124 R CB -0.208 30.024 30.300 -0.112 0.000 0.869 124 R HN 0.443 nan 8.270 nan 0.000 0.440 125 Q N 0.036 119.731 119.800 -0.176 0.000 2.224 125 Q HA -0.061 4.278 4.340 -0.001 0.000 0.203 125 Q C 1.602 177.473 176.000 -0.214 0.000 0.970 125 Q CA 1.374 57.081 55.803 -0.161 0.000 0.865 125 Q CB 0.098 28.764 28.738 -0.121 0.000 0.922 125 Q HN 0.374 nan 8.270 nan 0.000 0.445 126 A N -0.608 122.003 122.820 -0.349 0.000 2.132 126 A HA 0.279 4.599 4.320 -0.001 0.000 0.213 126 A C 1.586 179.050 177.584 -0.200 0.000 1.154 126 A CA 0.980 52.815 52.037 -0.337 0.000 0.753 126 A CB -0.086 18.549 19.000 -0.608 0.000 0.826 126 A HN 0.609 nan 8.150 nan 0.000 0.469 127 G N -1.930 106.758 108.800 -0.187 0.000 2.179 127 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.220 127 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.220 127 G C 0.617 175.437 174.900 -0.133 0.000 0.990 127 G CA 0.385 45.406 45.100 -0.132 0.000 0.646 127 G HN 0.276 nan 8.290 nan 0.000 0.517 128 L N 0.455 121.572 121.223 -0.176 0.000 2.109 128 L HA 0.367 4.707 4.340 -0.001 0.000 0.207 128 L C 1.679 178.454 176.870 -0.159 0.000 1.086 128 L CA 2.064 56.809 54.840 -0.158 0.000 0.760 128 L CB -0.544 41.378 42.059 -0.229 0.000 0.910 128 L HN 0.967 nan 8.230 nan 0.000 0.437 129 V N -5.048 114.765 119.914 -0.168 0.000 3.007 129 V HA 0.782 4.902 4.120 -0.001 0.000 0.311 129 V C 0.193 176.202 176.094 -0.142 0.000 1.120 129 V CA 0.111 62.311 62.300 -0.167 0.000 0.980 129 V CB 1.689 33.438 31.823 -0.123 0.000 1.033 129 V HN 0.203 nan 8.190 nan 0.000 0.429 130 T N -0.287 114.187 114.554 -0.133 0.000 3.426 130 T HA 0.402 4.751 4.350 -0.001 0.000 0.195 130 T C 1.181 175.846 174.700 -0.057 0.000 0.963 130 T CA 0.569 62.612 62.100 -0.094 0.000 1.154 130 T CB -0.304 68.508 68.868 -0.095 0.000 1.377 130 T HN 1.561 nan 8.240 nan 0.000 0.342 131 G N 3.437 112.207 108.800 -0.050 0.000 3.515 131 G HA2 0.558 4.517 3.960 -0.001 0.000 0.288 131 G HA3 0.558 4.517 3.960 -0.001 0.000 0.288 131 G C 0.026 174.929 174.900 0.005 0.000 1.012 131 G CA -0.741 44.346 45.100 -0.022 0.000 1.689 131 G HN 0.744 nan 8.290 nan 0.000 0.572 132 M N 0.940 120.538 119.600 -0.004 0.000 2.465 132 M HA 0.834 5.313 4.480 -0.001 0.000 0.316 132 M C -0.360 175.943 176.300 0.005 0.000 1.121 132 M CA -1.004 54.301 55.300 0.009 0.000 0.934 132 M CB 2.425 35.023 32.600 -0.005 0.000 1.692 132 M HN 0.123 nan 8.290 nan 0.000 0.444 133 A N 1.847 124.676 122.820 0.015 0.000 2.354 133 A HA 0.411 4.730 4.320 -0.001 0.000 0.269 133 A C -0.494 177.099 177.584 0.015 0.000 1.109 133 A CA -0.488 51.558 52.037 0.014 0.000 0.800 133 A CB -0.022 18.989 19.000 0.018 0.000 1.045 133 A HN 0.955 nan 8.150 nan 0.000 0.489 134 D N 1.196 121.605 120.400 0.016 0.000 2.419 134 D HA 0.368 5.007 4.640 -0.001 0.000 0.281 134 D C 0.875 177.202 176.300 0.046 0.000 1.398 134 D CA 1.063 55.077 54.000 0.023 0.000 1.047 134 D CB -0.102 40.724 40.800 0.044 0.000 1.115 134 D HN 0.994 nan 8.370 nan 0.000 0.540 135 G N 1.509 110.326 108.800 0.028 0.000 2.340 135 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.106 135 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.106 135 G C 0.075 174.993 174.900 0.030 0.000 2.445 135 G CA -0.299 44.818 45.100 0.030 0.000 1.363 135 G HN 0.989 nan 8.290 nan 0.000 0.412 136 V N 3.031 122.962 119.914 0.028 0.000 2.357 136 V HA 0.448 4.568 4.120 -0.001 0.000 0.239 136 V C 1.427 177.583 176.094 0.103 0.000 1.168 136 V CA -0.172 62.165 62.300 0.063 0.000 1.262 136 V CB -0.726 31.129 31.823 0.053 0.000 1.314 136 V HN 1.422 nan 8.190 nan 0.000 0.486 137 V N 1.779 121.784 119.914 0.152 0.000 3.264 137 V HA 0.953 5.073 4.120 -0.001 0.000 0.304 137 V C 0.360 176.574 176.094 0.200 0.000 1.086 137 V CA 0.130 62.513 62.300 0.138 0.000 1.090 137 V CB 1.379 33.274 31.823 0.121 0.000 1.112 137 V HN 1.221 nan 8.190 nan 0.000 0.472 138 A N 1.818 124.649 122.820 0.018 0.000 2.539 138 A HA 0.892 5.212 4.320 -0.001 0.000 0.296 138 A C -0.435 176.890 177.584 -0.432 0.000 1.073 138 A CA 0.044 52.001 52.037 -0.133 0.000 0.700 138 A CB 1.799 20.779 19.000 -0.033 0.000 1.296 138 A HN 2.163 nan 8.150 nan 0.000 0.405 139 S N -0.014 115.234 115.700 -0.753 0.000 2.543 139 S HA 0.408 4.877 4.470 -0.001 0.000 0.274 139 S C -0.471 173.872 174.600 -0.428 0.000 1.149 139 S CA -0.079 57.751 58.200 -0.617 0.000 0.866 139 S CB 0.966 63.703 63.200 -0.771 0.000 1.111 139 S HN 1.361 nan 8.310 nan 0.000 0.457 140 N N 1.876 120.444 118.700 -0.220 0.000 2.362 140 N HA 0.066 4.806 4.740 -0.001 0.000 0.204 140 N C 0.101 175.519 175.510 -0.154 0.000 1.166 140 N CA -0.240 52.725 53.050 -0.141 0.000 0.831 140 N CB -0.143 38.279 38.487 -0.109 0.000 1.008 140 N HN 0.647 nan 8.380 nan 0.000 0.472 141 H N 0.871 119.809 119.070 -0.220 0.000 2.800 141 H HA 0.301 4.857 4.556 -0.001 0.000 0.291 141 H C 1.194 176.253 175.328 -0.448 0.000 1.076 141 H CA 0.308 56.180 56.048 -0.294 0.000 1.452 141 H CB 1.184 30.784 29.762 -0.269 0.000 1.461 141 H HN 0.218 nan 8.280 nan 0.000 0.488 142 A N 4.954 127.303 122.820 -0.786 0.000 1.971 142 A HA -0.373 3.947 4.320 -0.001 0.000 0.231 142 A C 2.546 179.569 177.584 -0.936 0.000 1.546 142 A CA 2.492 54.178 52.037 -0.586 0.000 0.716 142 A CB -1.617 17.118 19.000 -0.441 0.000 0.839 142 A HN 0.900 nan 8.150 nan 0.000 0.513 143 G N -2.347 105.297 108.800 -1.928 0.000 2.545 143 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.222 143 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.222 143 G C 1.322 176.087 174.900 -0.226 0.000 1.126 143 G CA 1.406 45.044 45.100 -2.437 0.000 0.754 143 G HN 0.632 nan 8.290 nan 0.000 0.583 144 Y N 0.982 121.237 120.300 -0.075 0.000 2.574 144 Y HA 0.040 4.589 4.550 -0.001 0.000 0.294 144 Y C 2.081 178.119 175.900 0.229 0.000 1.142 144 Y CA 0.975 59.239 58.100 0.273 0.000 1.314 144 Y CB 0.329 38.909 38.460 0.201 0.000 0.991 144 Y HN 0.181 nan 8.280 nan 0.000 0.555 145 E N -0.495 119.868 120.200 0.271 0.000 2.437 145 E HA -0.034 4.316 4.350 -0.001 0.000 0.189 145 E C 1.307 178.021 176.600 0.191 0.000 1.054 145 E CA 0.231 56.757 56.400 0.210 0.000 0.874 145 E CB 0.438 30.236 29.700 0.163 0.000 1.011 145 E HN 0.588 nan 8.360 nan 0.000 0.474 146 Q N -1.241 118.695 119.800 0.227 0.000 2.427 146 Q HA 0.167 4.506 4.340 -0.001 0.000 0.249 146 Q C -0.471 175.277 176.000 -0.420 0.000 0.783 146 Q CA 0.174 55.900 55.803 -0.127 0.000 0.978 146 Q CB 0.695 29.292 28.738 -0.235 0.000 1.273 146 Q HN 0.031 nan 8.270 nan 0.000 0.524 147 F N 1.292 121.391 119.950 0.249 0.000 2.579 147 F HA 0.506 5.033 4.527 -0.000 0.000 0.324 147 F C -0.552 175.162 175.800 -0.144 0.000 1.058 147 F CA -1.026 56.993 58.000 0.031 0.000 0.944 147 F CB 1.590 40.620 39.000 0.052 0.000 1.245 147 F HN -0.152 nan 8.300 nan 0.000 0.477 148 E N 1.646 121.796 120.200 -0.082 0.000 2.158 148 E HA 0.481 4.831 4.350 -0.001 0.000 0.271 148 E C -1.510 174.955 176.600 -0.226 0.000 0.911 148 E CA -0.529 55.874 56.400 0.005 0.000 0.767 148 E CB 1.728 31.558 29.700 0.217 0.000 1.120 148 E HN 0.294 nan 8.360 nan 0.000 0.405 149 F N 1.761 121.809 119.950 0.163 0.000 2.509 149 F HA 0.619 5.145 4.527 -0.001 0.000 0.334 149 F C 0.623 176.465 175.800 0.070 0.000 1.060 149 F CA -0.653 57.433 58.000 0.144 0.000 0.997 149 F CB 1.417 40.476 39.000 0.099 0.000 1.271 149 F HN 0.504 nan 8.300 nan 0.000 0.488 150 R N -0.691 119.913 120.500 0.174 0.000 2.855 150 R HA 0.857 5.196 4.340 -0.001 0.000 0.274 150 R C -2.435 173.897 176.300 0.053 0.000 0.997 150 R CA -0.893 55.221 56.100 0.024 0.000 0.856 150 R CB 1.427 31.590 30.300 -0.230 0.000 1.378 150 R HN 0.647 nan 8.270 nan 0.000 0.462 151 V N -0.571 119.362 119.914 0.032 0.000 3.278 151 V HA 0.646 4.766 4.120 -0.001 0.000 0.288 151 V C -1.978 174.189 176.094 0.120 0.000 1.514 151 V CA -0.788 61.569 62.300 0.095 0.000 1.051 151 V CB 2.638 34.548 31.823 0.145 0.000 1.163 151 V HN 0.864 nan 8.190 nan 0.000 0.458 152 K N 2.843 123.329 120.400 0.144 0.000 2.525 152 K HA 0.526 4.846 4.320 -0.001 0.000 0.254 152 K C -0.749 175.846 176.600 -0.007 0.000 0.934 152 K CA -0.739 55.600 56.287 0.086 0.000 0.802 152 K CB 3.048 35.560 32.500 0.021 0.000 1.295 152 K HN 0.809 nan 8.250 nan 0.000 0.433 153 E N 1.142 121.260 120.200 -0.137 0.000 2.855 153 E HA 0.310 4.660 4.350 -0.001 0.000 0.259 153 E C -0.629 175.845 176.600 -0.211 0.000 1.390 153 E CA 0.084 56.242 56.400 -0.403 0.000 1.069 153 E CB 0.846 30.282 29.700 -0.441 0.000 1.172 153 E HN 0.617 nan 8.360 nan 0.000 0.668 154 T N -0.934 113.492 114.554 -0.214 0.000 2.739 154 T HA 0.099 4.449 4.350 -0.001 0.000 0.303 154 T C -0.217 174.417 174.700 -0.110 0.000 1.389 154 T CA -0.428 61.599 62.100 -0.123 0.000 1.001 154 T CB 1.111 69.920 68.868 -0.098 0.000 1.436 154 T HN 0.411 nan 8.240 nan 0.000 0.500 155 S N -0.462 115.196 115.700 -0.071 0.000 2.871 155 S HA 0.147 4.617 4.470 -0.001 0.000 0.254 155 S C 0.201 174.769 174.600 -0.053 0.000 1.088 155 S CA 0.304 58.470 58.200 -0.056 0.000 1.166 155 S CB -0.673 62.504 63.200 -0.038 0.000 0.826 155 S HN 0.709 nan 8.310 nan 0.000 0.471 156 D N -0.300 120.057 120.400 -0.072 0.000 2.498 156 D HA 0.284 4.923 4.640 -0.001 0.000 0.223 156 D C 1.560 177.819 176.300 -0.070 0.000 1.125 156 D CA 0.863 54.827 54.000 -0.060 0.000 0.835 156 D CB 0.320 41.087 40.800 -0.055 0.000 1.086 156 D HN 0.463 nan 8.370 nan 0.000 0.510 157 G N 0.782 109.514 108.800 -0.113 0.000 2.320 157 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.242 157 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.242 157 G C 0.500 175.288 174.900 -0.186 0.000 1.033 157 G CA 0.238 45.265 45.100 -0.122 0.000 0.620 157 G HN 0.389 nan 8.290 nan 0.000 0.517 158 R N -0.326 120.088 120.500 -0.142 0.000 2.615 158 R HA 0.526 4.866 4.340 -0.001 0.000 0.270 158 R C -0.697 175.458 176.300 -0.242 0.000 1.081 158 R CA -0.165 55.878 56.100 -0.095 0.000 1.154 158 R CB 0.424 30.709 30.300 -0.026 0.000 1.063 158 R HN 0.266 nan 8.270 nan 0.000 0.519 159 Y N -0.164 120.135 120.300 -0.003 0.000 2.331 159 Y HA 0.361 4.911 4.550 -0.001 0.000 0.338 159 Y C 0.238 176.128 175.900 -0.017 0.000 0.992 159 Y CA -0.713 57.384 58.100 -0.005 0.000 1.121 159 Y CB 1.920 40.382 38.460 0.002 0.000 1.184 159 Y HN 0.638 nan 8.280 nan 0.000 0.469 160 A N 3.526 126.403 122.820 0.095 0.000 2.289 160 A HA 0.584 4.904 4.320 -0.001 0.000 0.298 160 A C -0.671 176.956 177.584 0.071 0.000 1.208 160 A CA -0.631 51.436 52.037 0.050 0.000 0.845 160 A CB -0.010 19.002 19.000 0.019 0.000 1.125 160 A HN 0.573 nan 8.150 nan 0.000 0.517 161 V N 4.137 124.077 119.914 0.043 0.000 2.455 161 V HA 0.222 4.342 4.120 -0.001 0.000 0.273 161 V C 0.355 176.513 176.094 0.107 0.000 1.045 161 V CA 0.017 62.357 62.300 0.068 0.000 0.976 161 V CB 0.240 32.071 31.823 0.013 0.000 0.993 161 V HN 1.005 nan 8.190 nan 0.000 0.475 162 Q N 3.733 123.623 119.800 0.150 0.000 2.495 162 Q HA 0.828 5.168 4.340 -0.001 0.000 0.283 162 Q C -1.235 174.983 176.000 0.364 0.000 1.097 162 Q CA -0.801 55.137 55.803 0.225 0.000 0.836 162 Q CB 3.195 31.989 28.738 0.093 0.000 1.426 162 Q HN 0.850 nan 8.270 nan 0.000 0.459 163 Y N -2.229 118.221 120.300 0.250 0.000 2.810 163 Y HA 0.565 5.115 4.550 -0.001 0.000 0.355 163 Y C -2.098 173.936 175.900 0.222 0.000 1.211 163 Y CA -1.393 56.837 58.100 0.216 0.000 1.112 163 Y CB 1.019 39.278 38.460 -0.334 0.000 1.383 163 Y HN 0.760 nan 8.280 nan 0.000 0.458 164 R N 1.800 122.016 120.500 -0.474 0.000 2.710 164 R HA 0.596 4.936 4.340 -0.001 0.000 0.270 164 R C -1.942 174.146 176.300 -0.353 0.000 1.021 164 R CA -1.246 54.413 56.100 -0.734 0.000 0.889 164 R CB 2.107 31.744 30.300 -1.104 0.000 1.243 164 R HN 0.856 nan 8.270 nan 0.000 0.464 165 R N 2.086 122.423 120.500 -0.271 0.000 2.207 165 R HA 0.100 4.440 4.340 -0.001 0.000 0.334 165 R C -0.324 175.847 176.300 -0.215 0.000 1.013 165 R CA -0.558 55.427 56.100 -0.192 0.000 0.858 165 R CB 0.966 31.174 30.300 -0.154 0.000 1.094 165 R HN 0.648 nan 8.270 nan 0.000 0.457 166 K N 3.410 123.690 120.400 -0.200 0.000 2.355 166 K HA -0.226 4.094 4.320 -0.001 0.000 0.238 166 K C -0.163 176.367 176.600 -0.117 0.000 1.303 166 K CA 1.520 57.726 56.287 -0.136 0.000 1.264 166 K CB -0.934 31.495 32.500 -0.120 0.000 0.752 166 K HN 1.009 nan 8.250 nan 0.000 0.542 167 G N 2.037 110.765 108.800 -0.119 0.000 2.385 167 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.294 167 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.294 167 G C 0.218 175.045 174.900 -0.122 0.000 1.070 167 G CA 0.110 45.147 45.100 -0.103 0.000 1.172 167 G HN 1.103 nan 8.290 nan 0.000 0.516 168 G N 0.108 108.806 108.800 -0.170 0.000 4.002 168 G HA2 0.472 4.431 3.960 -0.001 0.000 0.280 168 G HA3 0.472 4.431 3.960 -0.001 0.000 0.280 168 G C -0.218 174.538 174.900 -0.238 0.000 3.418 168 G CA 0.231 45.237 45.100 -0.157 0.000 0.589 168 G HN 0.331 nan 8.290 nan 0.000 0.283 169 D N 0.794 121.043 120.400 -0.251 0.000 2.111 169 D HA 0.168 4.808 4.640 -0.001 0.000 0.247 169 D C 0.399 176.487 176.300 -0.353 0.000 1.266 169 D CA 0.938 54.719 54.000 -0.364 0.000 0.959 169 D CB 0.359 41.021 40.800 -0.230 0.000 1.258 169 D HN 0.467 nan 8.370 nan 0.000 0.534 170 D N -0.642 119.545 120.400 -0.355 0.000 4.494 170 D HA -0.185 4.454 4.640 -0.001 0.000 0.243 170 D C -0.617 175.447 176.300 -0.394 0.000 1.082 170 D CA 0.138 54.004 54.000 -0.224 0.000 1.170 170 D CB -0.965 39.758 40.800 -0.127 0.000 0.792 170 D HN 0.131 nan 8.370 nan 0.000 0.376 171 F N 1.458 121.350 119.950 -0.096 0.000 2.657 171 F HA 0.045 4.572 4.527 -0.001 0.000 0.347 171 F C 1.818 177.577 175.800 -0.069 0.000 1.180 171 F CA 0.579 58.513 58.000 -0.109 0.000 1.383 171 F CB 0.304 39.270 39.000 -0.056 0.000 1.077 171 F HN 0.232 nan 8.300 nan 0.000 0.622 172 E N 0.589 120.870 120.200 0.136 0.000 2.404 172 E HA 0.796 5.146 4.350 -0.001 0.000 0.264 172 E C -1.648 175.080 176.600 0.212 0.000 0.946 172 E CA -1.545 54.934 56.400 0.132 0.000 0.806 172 E CB 1.771 31.524 29.700 0.088 0.000 1.334 172 E HN 0.599 nan 8.360 nan 0.000 0.429 173 A N 1.593 124.504 122.820 0.153 0.000 2.294 173 A HA 0.392 4.712 4.320 -0.001 0.000 0.316 173 A C 0.051 177.699 177.584 0.107 0.000 1.359 173 A CA -0.715 51.393 52.037 0.118 0.000 0.956 173 A CB -0.063 18.972 19.000 0.059 0.000 1.155 173 A HN 0.394 nan 8.150 nan 0.000 0.544 174 V N 3.433 123.406 119.914 0.098 0.000 2.780 174 V HA -0.118 4.001 4.120 -0.001 0.000 0.301 174 V C 0.583 176.630 176.094 -0.079 0.000 1.168 174 V CA 0.942 63.205 62.300 -0.061 0.000 1.305 174 V CB -0.412 31.309 31.823 -0.170 0.000 0.858 174 V HN 0.795 nan 8.190 nan 0.000 0.502 175 K N 4.114 124.460 120.400 -0.090 0.000 2.244 175 K HA 0.742 5.062 4.320 -0.001 0.000 0.260 175 K C -0.705 175.836 176.600 -0.098 0.000 0.951 175 K CA -0.615 55.630 56.287 -0.071 0.000 0.826 175 K CB 2.442 34.930 32.500 -0.020 0.000 1.108 175 K HN 0.453 nan 8.250 nan 0.000 0.433 176 V N 3.947 123.807 119.914 -0.091 0.000 3.074 176 V HA 0.490 4.610 4.120 -0.001 0.000 0.314 176 V C -0.839 175.241 176.094 -0.024 0.000 1.117 176 V CA -1.100 61.157 62.300 -0.070 0.000 1.014 176 V CB 1.935 33.689 31.823 -0.114 0.000 1.057 176 V HN 0.644 nan 8.190 nan 0.000 0.438 177 I N 4.128 124.696 120.570 -0.002 0.000 2.395 177 I HA 0.599 4.769 4.170 -0.001 0.000 0.289 177 I C 0.813 176.942 176.117 0.020 0.000 1.023 177 I CA 0.528 61.832 61.300 0.007 0.000 1.350 177 I CB 1.150 39.135 38.000 -0.025 0.000 1.409 177 I HN 0.788 nan 8.210 nan 0.000 0.507 178 G N 4.694 113.521 108.800 0.046 0.000 3.015 178 G HA2 0.221 4.181 3.960 -0.001 0.000 0.281 178 G HA3 0.221 4.181 3.960 -0.001 0.000 0.281 178 G C -0.794 174.175 174.900 0.114 0.000 1.386 178 G CA -0.645 44.493 45.100 0.064 0.000 0.959 178 G HN 0.526 nan 8.290 nan 0.000 0.522 179 N N -0.582 118.181 118.700 0.105 0.000 2.267 179 N HA 0.136 4.875 4.740 -0.001 0.000 0.226 179 N C 1.538 177.119 175.510 0.119 0.000 1.314 179 N CA 0.487 53.614 53.050 0.127 0.000 0.887 179 N CB 1.294 39.831 38.487 0.084 0.000 1.120 179 N HN 0.452 nan 8.380 nan 0.000 0.440 180 A N 1.290 124.170 122.820 0.100 0.000 2.016 180 A HA 0.115 4.435 4.320 -0.001 0.000 0.217 180 A C 1.664 179.273 177.584 0.042 0.000 1.162 180 A CA 1.361 53.430 52.037 0.053 0.000 0.662 180 A CB -0.425 18.590 19.000 0.024 0.000 0.812 180 A HN 0.687 nan 8.150 nan 0.000 0.450 181 A N -1.536 121.311 122.820 0.046 0.000 2.276 181 A HA 0.425 4.745 4.320 -0.001 0.000 0.212 181 A C 1.772 179.376 177.584 0.033 0.000 1.230 181 A CA 1.118 53.174 52.037 0.033 0.000 0.844 181 A CB -1.013 18.005 19.000 0.029 0.000 0.860 181 A HN 1.732 nan 8.150 nan 0.000 0.486 182 G N -0.400 108.426 108.800 0.042 0.000 2.253 182 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.251 182 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.251 182 G C 0.275 175.200 174.900 0.041 0.000 0.998 182 G CA 0.214 45.336 45.100 0.037 0.000 0.621 182 G HN 0.577 nan 8.290 nan 0.000 0.524 183 I N 3.101 123.701 120.570 0.049 0.000 2.578 183 I HA 0.180 4.350 4.170 -0.001 0.000 0.286 183 I C -1.714 174.446 176.117 0.072 0.000 1.126 183 I CA -1.631 59.702 61.300 0.056 0.000 1.380 183 I CB 0.416 38.448 38.000 0.053 0.000 1.408 183 I HN -0.061 nan 8.210 nan 0.000 0.532 184 P HA 0.006 nan 4.420 nan 0.000 0.266 184 P C -0.614 176.761 177.300 0.126 0.000 1.186 184 P CA 0.273 63.447 63.100 0.124 0.000 0.767 184 P CB 0.478 32.292 31.700 0.190 0.000 0.820 185 L N 1.601 122.884 121.223 0.099 0.000 2.325 185 L HA 0.621 4.961 4.340 -0.001 0.000 0.279 185 L C 0.916 177.788 176.870 0.003 0.000 1.054 185 L CA -0.208 54.653 54.840 0.035 0.000 0.804 185 L CB 1.597 43.642 42.059 -0.023 0.000 1.200 185 L HN 0.349 nan 8.230 nan 0.000 0.436 186 T N 0.995 115.513 114.554 -0.060 0.000 2.864 186 T HA 0.727 5.077 4.350 -0.001 0.000 0.289 186 T C -0.213 174.442 174.700 -0.075 0.000 1.082 186 T CA -0.223 61.796 62.100 -0.135 0.000 1.009 186 T CB 1.584 70.318 68.868 -0.223 0.000 1.234 186 T HN 0.707 nan 8.240 nan 0.000 0.526 187 A N 2.066 124.842 122.820 -0.075 0.000 2.536 187 A HA 0.429 4.749 4.320 -0.001 0.000 0.234 187 A C 0.185 177.759 177.584 -0.016 0.000 1.076 187 A CA 0.211 52.229 52.037 -0.031 0.000 0.769 187 A CB -0.327 18.652 19.000 -0.034 0.000 1.020 187 A HN 0.891 nan 8.150 nan 0.000 0.508 188 D N -0.056 120.359 120.400 0.024 0.000 2.340 188 D HA 0.410 5.049 4.640 -0.001 0.000 0.240 188 D C -0.551 175.773 176.300 0.040 0.000 1.001 188 D CA -0.601 53.418 54.000 0.032 0.000 0.888 188 D CB 0.935 41.776 40.800 0.069 0.000 1.310 188 D HN 0.376 nan 8.370 nan 0.000 0.474 189 I N 1.425 122.010 120.570 0.025 0.000 2.389 189 I HA -0.001 4.169 4.170 -0.001 0.000 0.295 189 I C -0.212 175.975 176.117 0.118 0.000 1.117 189 I CA -0.211 61.125 61.300 0.060 0.000 1.317 189 I CB -0.171 37.845 38.000 0.026 0.000 1.431 189 I HN 0.045 nan 8.210 nan 0.000 0.521 190 D N 8.266 128.756 120.400 0.150 0.000 2.339 190 D HA 0.209 4.849 4.640 -0.001 0.000 0.256 190 D C 0.292 176.736 176.300 0.240 0.000 1.214 190 D CA 0.204 54.304 54.000 0.166 0.000 0.877 190 D CB 0.877 41.828 40.800 0.253 0.000 1.111 190 D HN 0.374 nan 8.370 nan 0.000 0.478 191 M N 2.249 121.934 119.600 0.142 0.000 2.217 191 M HA 0.093 4.573 4.480 -0.001 0.000 0.354 191 M C 0.976 177.359 176.300 0.139 0.000 1.225 191 M CA -0.444 54.897 55.300 0.070 0.000 1.137 191 M CB 0.908 33.455 32.600 -0.090 0.000 1.576 191 M HN 0.362 nan 8.290 nan 0.000 0.461 192 F N 2.476 122.410 119.950 -0.027 0.000 2.219 192 F HA 0.378 4.905 4.527 -0.000 0.000 0.294 192 F C 0.609 176.422 175.800 0.022 0.000 1.086 192 F CA 0.832 58.852 58.000 0.033 0.000 1.330 192 F CB 0.398 39.418 39.000 0.034 0.000 1.047 192 F HN 0.620 nan 8.300 nan 0.000 0.495 193 A N -0.371 122.401 122.820 -0.081 0.000 2.586 193 A HA 0.577 4.897 4.320 -0.001 0.000 0.291 193 A C -1.627 175.933 177.584 -0.041 0.000 1.062 193 A CA -0.634 51.324 52.037 -0.132 0.000 0.666 193 A CB 0.430 19.352 19.000 -0.130 0.000 1.281 193 A HN 0.049 nan 8.150 nan 0.000 0.421 194 I N 1.112 121.704 120.570 0.037 0.000 2.439 194 I HA 0.338 4.508 4.170 -0.001 0.000 0.283 194 I C -0.649 175.601 176.117 0.222 0.000 1.023 194 I CA -0.124 61.250 61.300 0.124 0.000 1.100 194 I CB 1.772 39.885 38.000 0.189 0.000 1.238 194 I HN 0.630 nan 8.210 nan 0.000 0.445 195 M N 8.604 128.342 119.600 0.230 0.000 2.495 195 M HA 0.299 4.779 4.480 -0.001 0.000 0.346 195 M C -2.486 174.028 176.300 0.356 0.000 1.251 195 M CA -1.580 53.895 55.300 0.292 0.000 1.249 195 M CB 0.921 33.670 32.600 0.249 0.000 1.229 195 M HN 0.149 nan 8.290 nan 0.000 0.450 196 P HA 0.061 nan 4.420 nan 0.000 0.275 196 P C -0.993 176.376 177.300 0.115 0.000 1.227 196 P CA -0.043 63.113 63.100 0.093 0.000 0.781 196 P CB 0.617 32.046 31.700 -0.451 0.000 0.906 197 H N 2.216 121.248 119.070 -0.063 0.000 2.764 197 H HA 0.052 4.608 4.556 -0.001 0.000 0.341 197 H C 1.235 176.468 175.328 -0.158 0.000 1.072 197 H CA -0.256 55.563 56.048 -0.382 0.000 1.444 197 H CB 0.637 30.108 29.762 -0.484 0.000 1.458 197 H HN 0.182 nan 8.280 nan 0.000 0.572 198 L N 3.486 124.387 121.223 -0.537 0.000 2.187 198 L HA -0.175 4.165 4.340 -0.001 0.000 0.213 198 L C 2.155 179.043 176.870 0.031 0.000 1.100 198 L CA 2.145 56.895 54.840 -0.150 0.000 0.765 198 L CB -1.087 40.809 42.059 -0.271 0.000 0.904 198 L HN 0.841 nan 8.230 nan 0.000 0.437 199 S N -1.570 114.195 115.700 0.108 0.000 2.500 199 S HA -0.143 4.327 4.470 -0.001 0.000 0.239 199 S C 1.669 176.286 174.600 0.029 0.000 0.989 199 S CA 0.970 59.257 58.200 0.145 0.000 0.951 199 S CB -0.832 62.506 63.200 0.230 0.000 0.759 199 S HN 0.571 nan 8.310 nan 0.000 0.523 200 N N 0.547 119.195 118.700 -0.088 0.000 2.550 200 N HA 0.113 4.853 4.740 -0.001 0.000 0.186 200 N C -0.123 175.023 175.510 -0.607 0.000 1.110 200 N CA 0.677 53.514 53.050 -0.354 0.000 0.912 200 N CB -0.201 37.905 38.487 -0.634 0.000 0.968 200 N HN 0.569 nan 8.380 nan 0.000 0.448 201 F N -0.218 119.704 119.950 -0.046 0.000 2.654 201 F HA 0.326 4.853 4.527 -0.001 0.000 0.303 201 F C 1.958 177.747 175.800 -0.018 0.000 1.099 201 F CA -0.558 57.423 58.000 -0.033 0.000 1.270 201 F CB 0.192 39.147 39.000 -0.076 0.000 1.024 201 F HN -0.137 nan 8.300 nan 0.000 0.548 202 R N 1.117 121.669 120.500 0.087 0.000 2.080 202 R HA -0.178 4.162 4.340 -0.001 0.000 0.236 202 R C 1.323 177.654 176.300 0.052 0.000 1.137 202 R CA 2.473 58.607 56.100 0.057 0.000 0.943 202 R CB -0.289 30.028 30.300 0.029 0.000 0.846 202 R HN 0.130 nan 8.270 nan 0.000 0.431 203 D N 0.061 120.486 120.400 0.043 0.000 2.117 203 D HA -0.096 4.544 4.640 -0.001 0.000 0.197 203 D C 2.042 178.377 176.300 0.059 0.000 0.987 203 D CA 1.429 55.454 54.000 0.042 0.000 0.829 203 D CB -0.315 40.504 40.800 0.032 0.000 0.961 203 D HN 0.198 nan 8.370 nan 0.000 0.460 204 S N 0.821 116.575 115.700 0.090 0.000 2.359 204 S HA -0.223 4.247 4.470 -0.001 0.000 0.223 204 S C 2.157 176.803 174.600 0.077 0.000 1.039 204 S CA 1.463 59.729 58.200 0.110 0.000 1.042 204 S CB -0.419 62.906 63.200 0.207 0.000 0.915 204 S HN 0.404 nan 8.310 nan 0.000 0.439 205 A N 1.910 124.775 122.820 0.075 0.000 1.873 205 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 205 A C 2.176 179.767 177.584 0.013 0.000 1.193 205 A CA 1.736 53.793 52.037 0.033 0.000 0.629 205 A CB -0.621 18.394 19.000 0.025 0.000 0.826 205 A HN 0.446 nan 8.150 nan 0.000 0.447 206 R N -0.574 119.937 120.500 0.019 0.000 2.080 206 R HA -0.140 4.200 4.340 -0.001 0.000 0.236 206 R C 2.714 179.027 176.300 0.022 0.000 1.137 206 R CA 1.685 57.792 56.100 0.013 0.000 0.943 206 R CB -0.567 29.750 30.300 0.027 0.000 0.846 206 R HN 0.629 nan 8.270 nan 0.000 0.431 207 S N 0.073 115.793 115.700 0.034 0.000 2.387 207 S HA -0.208 4.262 4.470 -0.001 0.000 0.230 207 S C 2.069 176.687 174.600 0.030 0.000 1.035 207 S CA 2.041 60.264 58.200 0.038 0.000 1.014 207 S CB -0.216 63.009 63.200 0.042 0.000 0.836 207 S HN 0.341 nan 8.310 nan 0.000 0.466 208 S N -0.983 114.728 115.700 0.018 0.000 2.425 208 S HA 0.106 4.576 4.470 -0.001 0.000 0.225 208 S C 1.560 176.150 174.600 -0.016 0.000 1.024 208 S CA 0.975 59.179 58.200 0.006 0.000 0.951 208 S CB -0.089 63.113 63.200 0.004 0.000 0.796 208 S HN 0.431 nan 8.310 nan 0.000 0.498 209 V N 0.929 120.819 119.914 -0.041 0.000 2.806 209 V HA 0.134 4.253 4.120 -0.001 0.000 0.239 209 V C 2.150 178.116 176.094 -0.213 0.000 1.113 209 V CA 1.445 63.681 62.300 -0.107 0.000 1.137 209 V CB 0.123 31.879 31.823 -0.112 0.000 0.865 209 V HN 0.723 nan 8.190 nan 0.000 0.482 210 T N -3.524 110.936 114.554 -0.157 0.000 3.134 210 T HA 0.172 4.522 4.350 -0.001 0.000 0.260 210 T C 0.631 175.474 174.700 0.239 0.000 1.027 210 T CA 0.603 62.627 62.100 -0.127 0.000 0.913 210 T CB 0.392 69.228 68.868 -0.052 0.000 1.046 210 T HN 0.243 nan 8.240 nan 0.000 0.553 211 S N 0.503 116.286 115.700 0.139 0.000 3.698 211 S HA -0.092 4.377 4.470 -0.001 0.000 0.338 211 S C 1.533 176.195 174.600 0.102 0.000 1.089 211 S CA 0.943 59.222 58.200 0.132 0.000 0.991 211 S CB -1.873 61.430 63.200 0.172 0.000 0.909 211 S HN 1.922 nan 8.310 nan 0.000 0.485 212 G N -0.331 108.517 108.800 0.081 0.000 2.176 212 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.253 212 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.253 212 G C -0.429 174.513 174.900 0.071 0.000 0.979 212 G CA 0.204 45.342 45.100 0.063 0.000 0.641 212 G HN 0.599 nan 8.290 nan 0.000 0.530 213 D N 0.940 121.406 120.400 0.111 0.000 2.225 213 D HA 0.554 5.194 4.640 -0.001 0.000 0.249 213 D C 1.041 177.398 176.300 0.095 0.000 1.052 213 D CA 0.497 54.567 54.000 0.117 0.000 0.909 213 D CB 1.464 42.376 40.800 0.186 0.000 1.186 213 D HN 0.485 nan 8.370 nan 0.000 0.431 214 S N 0.042 115.784 115.700 0.071 0.000 2.579 214 S HA 0.066 4.536 4.470 -0.001 0.000 0.275 214 S C 1.481 176.127 174.600 0.077 0.000 1.345 214 S CA -0.824 57.406 58.200 0.050 0.000 1.031 214 S CB 0.889 64.110 63.200 0.034 0.000 0.892 214 S HN 0.226 nan 8.310 nan 0.000 0.529 215 V N 2.550 122.491 119.914 0.046 0.000 2.282 215 V HA -0.219 3.901 4.120 -0.001 0.000 0.249 215 V C 2.815 178.967 176.094 0.098 0.000 1.057 215 V CA 2.627 64.961 62.300 0.056 0.000 1.032 215 V CB -1.745 30.082 31.823 0.007 0.000 0.645 215 V HN 1.057 nan 8.190 nan 0.000 0.447 216 T N -0.544 114.046 114.554 0.059 0.000 2.803 216 T HA -0.202 4.147 4.350 -0.001 0.000 0.269 216 T C 1.577 176.313 174.700 0.061 0.000 1.052 216 T CA 1.710 63.841 62.100 0.051 0.000 1.136 216 T CB -0.341 68.544 68.868 0.028 0.000 0.864 216 T HN 0.521 nan 8.240 nan 0.000 0.467 217 D N -0.421 120.021 120.400 0.070 0.000 2.213 217 D HA 0.016 4.656 4.640 -0.001 0.000 0.205 217 D C 1.666 178.005 176.300 0.066 0.000 0.961 217 D CA 0.533 54.566 54.000 0.054 0.000 0.853 217 D CB -0.297 40.530 40.800 0.046 0.000 0.967 217 D HN 0.428 nan 8.370 nan 0.000 0.496 218 Y N 1.807 122.109 120.300 0.003 0.000 2.114 218 Y HA -0.188 4.362 4.550 -0.000 0.000 0.284 218 Y C 2.267 178.170 175.900 0.005 0.000 1.143 218 Y CA 1.438 59.541 58.100 0.005 0.000 1.135 218 Y CB -0.342 38.122 38.460 0.007 0.000 0.980 218 Y HN -0.141 nan 8.280 nan 0.000 0.499 219 L N -0.202 121.160 121.223 0.232 0.000 1.989 219 L HA -0.276 4.064 4.340 -0.001 0.000 0.211 219 L C 2.737 179.615 176.870 0.013 0.000 1.071 219 L CA 1.343 56.264 54.840 0.136 0.000 0.749 219 L CB -1.084 41.052 42.059 0.129 0.000 0.890 219 L HN 0.350 nan 8.230 nan 0.000 0.431 220 A N -0.657 122.169 122.820 0.009 0.000 2.131 220 A HA -0.224 4.095 4.320 -0.001 0.000 0.220 220 A C 2.424 179.979 177.584 -0.049 0.000 1.158 220 A CA 1.612 53.641 52.037 -0.013 0.000 0.665 220 A CB -0.551 18.448 19.000 -0.003 0.000 0.795 220 A HN 0.393 nan 8.150 nan 0.000 0.460 221 R N -1.061 119.379 120.500 -0.100 0.000 2.225 221 R HA -0.025 4.315 4.340 -0.001 0.000 0.194 221 R C 1.710 177.906 176.300 -0.173 0.000 0.957 221 R CA 1.495 57.512 56.100 -0.138 0.000 1.042 221 R CB 0.156 30.348 30.300 -0.180 0.000 1.004 221 R HN 0.598 nan 8.270 nan 0.000 0.509 222 T N -2.871 111.547 114.554 -0.227 0.000 3.010 222 T HA 0.240 4.590 4.350 -0.001 0.000 0.257 222 T C 0.616 175.268 174.700 -0.080 0.000 1.020 222 T CA -0.390 61.594 62.100 -0.194 0.000 0.938 222 T CB 0.301 68.960 68.868 -0.347 0.000 1.049 222 T HN -0.034 nan 8.240 nan 0.000 0.522 223 R N 2.073 122.545 120.500 -0.047 0.000 2.575 223 R HA 0.306 4.645 4.340 -0.001 0.000 0.292 223 R C -0.372 175.925 176.300 -0.006 0.000 1.246 223 R CA -0.683 55.413 56.100 -0.007 0.000 0.973 223 R CB 1.000 31.317 30.300 0.028 0.000 1.187 223 R HN 0.155 nan 8.270 nan 0.000 0.478 224 R N 1.808 122.303 120.500 -0.009 0.000 2.919 224 R HA 0.069 4.409 4.340 -0.001 0.000 0.271 224 R C 0.302 176.602 176.300 0.001 0.000 0.995 224 R CA 0.400 56.496 56.100 -0.007 0.000 1.158 224 R CB -0.340 29.956 30.300 -0.007 0.000 1.071 224 R HN 0.554 nan 8.270 nan 0.000 0.476 234 D N 4.240 124.653 120.400 0.023 0.000 2.551 234 D HA 0.212 4.852 4.640 -0.001 0.000 0.223 234 D C 1.230 177.550 176.300 0.033 0.000 1.144 234 D CA -0.074 53.942 54.000 0.026 0.000 1.025 234 D CB 0.585 41.400 40.800 0.025 0.000 1.085 234 D HN 0.553 nan 8.370 nan 0.000 0.506 235 R N 1.123 121.643 120.500 0.032 0.000 2.103 235 R HA -0.171 4.169 4.340 -0.001 0.000 0.242 235 R C 1.879 178.203 176.300 0.041 0.000 1.142 235 R CA 0.993 57.115 56.100 0.036 0.000 0.960 235 R CB 0.019 30.334 30.300 0.026 0.000 0.858 235 R HN 0.423 nan 8.270 nan 0.000 0.439 236 E N 0.984 121.207 120.200 0.038 0.000 2.150 236 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 236 E C 2.123 178.751 176.600 0.046 0.000 0.985 236 E CA 0.731 57.156 56.400 0.042 0.000 0.814 236 E CB 0.103 29.829 29.700 0.045 0.000 0.752 236 E HN 0.211 nan 8.360 nan 0.000 0.466 237 R N 0.345 120.873 120.500 0.045 0.000 2.090 237 R HA -0.036 4.304 4.340 -0.001 0.000 0.228 237 R C 2.293 178.617 176.300 0.041 0.000 1.110 237 R CA 0.935 57.059 56.100 0.040 0.000 0.973 237 R CB -0.106 30.215 30.300 0.034 0.000 0.869 237 R HN 0.189 nan 8.270 nan 0.000 0.440 238 I N 0.666 121.272 120.570 0.060 0.000 2.493 238 I HA -0.200 3.969 4.170 -0.001 0.000 0.254 238 I C 1.664 177.887 176.117 0.176 0.000 1.160 238 I CA 1.308 62.666 61.300 0.098 0.000 1.445 238 I CB -0.197 37.873 38.000 0.117 0.000 1.086 238 I HN 0.260 nan 8.210 nan 0.000 0.433 239 D N 0.658 121.135 120.400 0.127 0.000 2.123 239 D HA -0.169 4.470 4.640 -0.001 0.000 0.200 239 D C 2.042 178.403 176.300 0.102 0.000 0.976 239 D CA 0.800 54.876 54.000 0.126 0.000 0.831 239 D CB 0.165 41.001 40.800 0.060 0.000 0.974 239 D HN 0.091 nan 8.370 nan 0.000 0.469 240 L N 0.195 121.445 121.223 0.044 0.000 2.056 240 L HA -0.029 4.311 4.340 -0.001 0.000 0.207 240 L C 2.002 178.867 176.870 -0.008 0.000 1.078 240 L CA 1.295 56.126 54.840 -0.016 0.000 0.749 240 L CB -0.370 41.658 42.059 -0.052 0.000 0.901 240 L HN 0.167 nan 8.230 nan 0.000 0.433 241 L N -2.117 119.106 121.223 -0.001 0.000 1.989 241 L HA -0.272 4.068 4.340 -0.001 0.000 0.211 241 L C 2.370 179.208 176.870 -0.053 0.000 1.071 241 L CA 1.925 56.726 54.840 -0.065 0.000 0.749 241 L CB -0.755 41.226 42.059 -0.131 0.000 0.890 241 L HN 0.366 nan 8.230 nan 0.000 0.431 242 W N 0.285 121.559 121.300 -0.044 0.000 2.421 242 W HA -0.169 4.491 4.660 -0.001 0.000 0.270 242 W C 2.628 179.114 176.519 -0.055 0.000 1.233 242 W CA 0.560 57.878 57.345 -0.046 0.000 1.226 242 W CB 0.052 29.488 29.460 -0.041 0.000 1.121 242 W HN -0.003 nan 8.180 nan 0.000 0.579 243 K N 0.212 120.714 120.400 0.170 0.000 2.007 243 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 243 K C 1.762 178.375 176.600 0.023 0.000 1.047 243 K CA 1.764 58.092 56.287 0.068 0.000 0.937 243 K CB -1.010 31.493 32.500 0.005 0.000 0.718 243 K HN 0.339 nan 8.250 nan 0.000 0.438 244 I N -1.232 119.331 120.570 -0.012 0.000 2.676 244 I HA -0.004 4.166 4.170 -0.001 0.000 0.259 244 I C 2.122 178.227 176.117 -0.020 0.000 1.194 244 I CA 1.146 62.430 61.300 -0.026 0.000 1.473 244 I CB -0.717 37.258 38.000 -0.042 0.000 1.096 244 I HN -0.101 nan 8.210 nan 0.000 0.443 245 A N 1.284 124.093 122.820 -0.018 0.000 1.902 245 A HA -0.116 4.204 4.320 -0.001 0.000 0.217 245 A C 2.360 179.957 177.584 0.023 0.000 1.181 245 A CA 1.370 53.386 52.037 -0.035 0.000 0.623 245 A CB -0.470 18.464 19.000 -0.109 0.000 0.818 245 A HN 0.356 nan 8.150 nan 0.000 0.443 246 R N -0.490 120.055 120.500 0.076 0.000 2.075 246 R HA 0.102 4.442 4.340 -0.001 0.000 0.226 246 R C 2.413 178.702 176.300 -0.017 0.000 1.114 246 R CA 1.308 57.435 56.100 0.046 0.000 0.972 246 R CB -1.389 28.945 30.300 0.056 0.000 0.869 246 R HN 0.504 nan 8.270 nan 0.000 0.437 247 A N 0.639 123.450 122.820 -0.016 0.000 1.933 247 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 247 A C 2.375 179.931 177.584 -0.048 0.000 1.175 247 A CA 1.845 53.863 52.037 -0.031 0.000 0.628 247 A CB -1.050 17.939 19.000 -0.018 0.000 0.814 247 A HN 0.398 nan 8.150 nan 0.000 0.444 248 G N -0.492 108.283 108.800 -0.041 0.000 2.421 248 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.216 248 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.216 248 G C 1.772 176.562 174.900 -0.183 0.000 1.171 248 G CA 1.501 46.571 45.100 -0.049 0.000 0.775 248 G HN 0.793 nan 8.290 nan 0.000 0.543 249 A N 0.570 123.290 122.820 -0.165 0.000 1.902 249 A HA -0.006 4.314 4.320 -0.001 0.000 0.217 249 A C 2.331 179.750 177.584 -0.275 0.000 1.181 249 A CA 1.870 53.774 52.037 -0.222 0.000 0.623 249 A CB -0.475 18.446 19.000 -0.132 0.000 0.818 249 A HN 0.352 nan 8.150 nan 0.000 0.443 250 R N -0.411 119.971 120.500 -0.198 0.000 2.096 250 R HA -0.097 4.243 4.340 -0.001 0.000 0.235 250 R C 2.226 178.388 176.300 -0.230 0.000 1.127 250 R CA 1.772 57.757 56.100 -0.191 0.000 0.968 250 R CB -0.198 30.029 30.300 -0.123 0.000 0.861 250 R HN 0.499 nan 8.270 nan 0.000 0.440 251 S N -0.093 115.461 115.700 -0.243 0.000 2.388 251 S HA 0.020 4.490 4.470 -0.001 0.000 0.223 251 S C 1.889 176.110 174.600 -0.632 0.000 1.034 251 S CA 0.715 58.786 58.200 -0.215 0.000 0.963 251 S CB 0.056 63.263 63.200 0.013 0.000 0.827 251 S HN 0.529 nan 8.310 nan 0.000 0.481 252 A N 1.003 123.087 122.820 -1.227 0.000 1.948 252 A HA -0.092 4.228 4.320 -0.001 0.000 0.220 252 A C 1.885 178.978 177.584 -0.819 0.000 1.177 252 A CA 1.702 52.550 52.037 -1.982 0.000 0.636 252 A CB -0.530 17.739 19.000 -1.218 0.000 0.815 252 A HN 0.385 nan 8.150 nan 0.000 0.449 253 V N -1.099 118.504 119.914 -0.517 0.000 3.542 253 V HA 0.356 4.475 4.120 -0.001 0.000 0.296 253 V C 1.508 177.324 176.094 -0.464 0.000 1.364 253 V CA 0.383 62.420 62.300 -0.438 0.000 1.118 253 V CB -0.821 30.741 31.823 -0.436 0.000 0.972 253 V HN 1.041 nan 8.190 nan 0.000 0.430 254 G N 1.552 110.172 108.800 -0.300 0.000 2.341 254 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.292 254 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.292 254 G C 0.746 175.517 174.900 -0.215 0.000 1.021 254 G CA 0.847 45.835 45.100 -0.186 0.000 0.905 254 G HN 0.421 nan 8.290 nan 0.000 0.508 255 T N 0.070 114.483 114.554 -0.235 0.000 2.536 255 T HA -0.203 4.147 4.350 -0.001 0.000 0.263 255 T C 2.066 176.676 174.700 -0.149 0.000 1.115 255 T CA 1.612 63.588 62.100 -0.207 0.000 1.180 255 T CB -0.181 68.582 68.868 -0.175 0.000 0.864 255 T HN 0.489 nan 8.240 nan 0.000 0.419 256 E N 0.924 121.058 120.200 -0.110 0.000 2.035 256 E HA -0.202 4.148 4.350 -0.001 0.000 0.204 256 E C 2.579 179.136 176.600 -0.072 0.000 1.025 256 E CA 1.578 57.931 56.400 -0.079 0.000 0.835 256 E CB -0.573 29.096 29.700 -0.052 0.000 0.764 256 E HN 0.491 nan 8.360 nan 0.000 0.457 257 A N 1.099 123.887 122.820 -0.054 0.000 2.076 257 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 257 A C 2.004 179.557 177.584 -0.053 0.000 1.160 257 A CA 1.156 53.175 52.037 -0.031 0.000 0.653 257 A CB -0.412 18.593 19.000 0.008 0.000 0.801 257 A HN 0.130 nan 8.150 nan 0.000 0.455 258 R N -0.936 119.507 120.500 -0.095 0.000 2.313 258 R HA 0.077 4.417 4.340 -0.001 0.000 0.199 258 R C 1.661 177.868 176.300 -0.154 0.000 0.958 258 R CA 0.324 56.355 56.100 -0.114 0.000 1.047 258 R CB -0.062 30.145 30.300 -0.154 0.000 0.955 258 R HN 0.515 nan 8.270 nan 0.000 0.481 259 R N 0.635 121.047 120.500 -0.146 0.000 2.200 259 R HA -0.049 4.290 4.340 -0.001 0.000 0.208 259 R C 0.875 177.043 176.300 -0.221 0.000 1.033 259 R CA 0.714 56.715 56.100 -0.166 0.000 1.000 259 R CB 0.207 30.435 30.300 -0.121 0.000 0.906 259 R HN 0.339 nan 8.270 nan 0.000 0.462 260 Q N -1.042 118.635 119.800 -0.204 0.000 2.814 260 Q HA 0.385 4.725 4.340 -0.001 0.000 0.283 260 Q C -0.901 174.941 176.000 -0.263 0.000 1.071 260 Q CA -0.850 54.821 55.803 -0.219 0.000 0.849 260 Q CB 0.906 29.611 28.738 -0.054 0.000 1.437 260 Q HN -0.101 nan 8.270 nan 0.000 0.492 261 F N 0.008 120.010 119.950 0.087 0.000 2.470 261 F HA 0.575 5.102 4.527 -0.000 0.000 0.329 261 F C 0.411 176.302 175.800 0.151 0.000 1.072 261 F CA -1.191 56.871 58.000 0.103 0.000 0.989 261 F CB 1.723 40.816 39.000 0.155 0.000 1.193 261 F HN 0.267 nan 8.300 nan 0.000 0.481 262 R N 1.268 121.962 120.500 0.324 0.000 2.758 262 R HA 0.502 4.841 4.340 -0.001 0.000 0.265 262 R C -1.782 174.605 176.300 0.145 0.000 1.016 262 R CA -1.140 55.102 56.100 0.238 0.000 1.040 262 R CB 1.524 31.911 30.300 0.146 0.000 1.152 262 R HN 0.590 nan 8.270 nan 0.000 0.503 263 Y N -0.722 119.628 120.300 0.083 0.000 2.433 263 Y HA 0.164 4.714 4.550 -0.001 0.000 0.337 263 Y C -0.479 175.450 175.900 0.048 0.000 1.026 263 Y CA -0.857 57.276 58.100 0.055 0.000 1.037 263 Y CB 2.061 40.545 38.460 0.040 0.000 1.245 263 Y HN 0.398 nan 8.280 nan 0.000 0.443 264 D N 2.553 123.024 120.400 0.119 0.000 2.373 264 D HA 0.432 5.072 4.640 -0.001 0.000 0.227 264 D C 0.860 177.235 176.300 0.126 0.000 1.091 264 D CA 1.386 55.448 54.000 0.103 0.000 0.840 264 D CB 1.033 41.873 40.800 0.067 0.000 1.060 264 D HN 0.860 nan 8.370 nan 0.000 0.502 265 G N 5.160 114.032 108.800 0.121 0.000 2.646 265 G HA2 -0.383 3.577 3.960 -0.001 0.000 0.324 265 G HA3 -0.383 3.577 3.960 -0.001 0.000 0.324 265 G C 0.611 175.597 174.900 0.144 0.000 1.195 265 G CA 0.964 46.125 45.100 0.101 0.000 0.976 265 G HN 0.629 nan 8.290 nan 0.000 0.546 266 D N 0.048 120.524 120.400 0.127 0.000 2.402 266 D HA 0.408 5.048 4.640 -0.001 0.000 0.216 266 D C 0.943 177.370 176.300 0.212 0.000 1.128 266 D CA 0.137 54.227 54.000 0.150 0.000 0.833 266 D CB 0.186 41.020 40.800 0.056 0.000 0.971 266 D HN 0.496 nan 8.370 nan 0.000 0.503 267 M N 1.377 121.081 119.600 0.173 0.000 2.149 267 M HA 0.221 4.701 4.480 -0.001 0.000 0.342 267 M C -0.676 175.464 176.300 -0.266 0.000 1.068 267 M CA -0.758 54.554 55.300 0.020 0.000 0.991 267 M CB 1.333 33.947 32.600 0.023 0.000 1.596 267 M HN -0.188 nan 8.290 nan 0.000 0.439 268 N N 5.268 123.603 118.700 -0.609 0.000 2.416 268 N HA 0.030 4.769 4.740 -0.001 0.000 0.265 268 N C 0.040 175.258 175.510 -0.487 0.000 1.195 268 N CA 0.022 52.387 53.050 -1.142 0.000 0.943 268 N CB 0.531 38.465 38.487 -0.921 0.000 1.115 268 N HN 0.649 nan 8.380 nan 0.000 0.481 269 I N 2.694 123.056 120.570 -0.346 0.000 3.806 269 I HA 0.165 4.334 4.170 -0.001 0.000 0.321 269 I C 1.613 177.747 176.117 0.027 0.000 1.315 269 I CA 0.219 61.478 61.300 -0.069 0.000 1.148 269 I CB -1.728 36.268 38.000 -0.006 0.000 1.028 269 I HN 0.727 nan 8.210 nan 0.000 0.415 270 G N 0.859 109.628 108.800 -0.051 0.000 2.697 270 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.240 270 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.240 270 G C -0.220 174.892 174.900 0.354 0.000 1.346 270 G CA -0.512 44.671 45.100 0.139 0.000 0.887 270 G HN 0.052 nan 8.290 nan 0.000 0.569 271 V N 1.031 121.159 119.914 0.358 0.000 2.555 271 V HA 0.597 4.717 4.120 -0.001 0.000 0.286 271 V C 0.908 177.093 176.094 0.152 0.000 1.044 271 V CA 0.767 63.185 62.300 0.197 0.000 1.026 271 V CB 0.864 32.746 31.823 0.098 0.000 0.981 271 V HN 0.856 nan 8.190 nan 0.000 0.480 272 I N 4.048 124.689 120.570 0.118 0.000 2.785 272 I HA 0.382 4.551 4.170 -0.001 0.000 0.293 272 I C 0.137 176.316 176.117 0.104 0.000 1.446 272 I CA -0.313 61.060 61.300 0.122 0.000 1.028 272 I CB 2.652 40.727 38.000 0.124 0.000 1.349 272 I HN 0.750 nan 8.210 nan 0.000 0.438 273 T N 1.327 115.959 114.554 0.130 0.000 2.816 273 T HA 0.244 4.594 4.350 -0.001 0.000 0.282 273 T C 0.681 175.479 174.700 0.163 0.000 0.993 273 T CA -0.303 61.874 62.100 0.129 0.000 0.994 273 T CB 1.097 70.058 68.868 0.154 0.000 1.025 273 T HN 0.555 nan 8.240 nan 0.000 0.529 274 D N -0.058 120.446 120.400 0.173 0.000 2.104 274 D HA -0.081 4.559 4.640 -0.001 0.000 0.194 274 D C 1.455 177.872 176.300 0.195 0.000 0.994 274 D CA 1.184 55.284 54.000 0.167 0.000 0.830 274 D CB -0.464 40.439 40.800 0.172 0.000 0.959 274 D HN 0.602 nan 8.370 nan 0.000 0.452 275 F N 1.660 121.704 119.950 0.157 0.000 2.134 275 F HA -0.138 4.389 4.527 -0.001 0.000 0.299 275 F C 2.162 178.028 175.800 0.111 0.000 1.097 275 F CA 1.403 59.483 58.000 0.133 0.000 1.264 275 F CB 0.027 39.173 39.000 0.242 0.000 1.001 275 F HN -0.070 nan 8.300 nan 0.000 0.479 276 E N 0.015 120.378 120.200 0.272 0.000 2.077 276 E HA -0.236 4.114 4.350 -0.001 0.000 0.193 276 E C 2.070 178.687 176.600 0.027 0.000 0.989 276 E CA 1.300 57.789 56.400 0.149 0.000 0.800 276 E CB -0.456 29.361 29.700 0.194 0.000 0.746 276 E HN 0.383 nan 8.360 nan 0.000 0.452 277 L N 1.752 123.002 121.223 0.044 0.000 2.012 277 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 277 L C 2.043 178.890 176.870 -0.038 0.000 1.073 277 L CA 1.888 56.740 54.840 0.021 0.000 0.748 277 L CB -0.263 41.824 42.059 0.047 0.000 0.891 277 L HN 0.042 nan 8.230 nan 0.000 0.431 278 E N -1.088 119.052 120.200 -0.100 0.000 2.058 278 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 278 E C 2.153 178.635 176.600 -0.197 0.000 0.997 278 E CA 1.775 58.073 56.400 -0.170 0.000 0.801 278 E CB -0.158 29.366 29.700 -0.292 0.000 0.746 278 E HN 0.430 nan 8.360 nan 0.000 0.450 279 V N 0.929 120.685 119.914 -0.263 0.000 2.295 279 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 279 V C 2.446 178.495 176.094 -0.074 0.000 1.049 279 V CA 2.133 64.322 62.300 -0.186 0.000 1.024 279 V CB -0.527 31.205 31.823 -0.152 0.000 0.648 279 V HN 0.260 nan 8.190 nan 0.000 0.447 280 R N 0.452 120.924 120.500 -0.048 0.000 2.103 280 R HA -0.228 4.111 4.340 -0.001 0.000 0.242 280 R C 2.069 178.357 176.300 -0.020 0.000 1.142 280 R CA 2.308 58.398 56.100 -0.016 0.000 0.960 280 R CB -0.301 29.997 30.300 -0.003 0.000 0.858 280 R HN 0.543 nan 8.270 nan 0.000 0.439 281 N N 0.317 119.001 118.700 -0.026 0.000 2.216 281 N HA -0.068 4.672 4.740 -0.001 0.000 0.183 281 N C 1.555 177.050 175.510 -0.025 0.000 1.017 281 N CA 1.390 54.432 53.050 -0.013 0.000 0.861 281 N CB -0.380 38.103 38.487 -0.006 0.000 0.986 281 N HN 0.349 nan 8.380 nan 0.000 0.428 282 A N 1.247 124.041 122.820 -0.045 0.000 1.902 282 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 282 A C 2.320 179.886 177.584 -0.030 0.000 1.181 282 A CA 0.912 52.925 52.037 -0.039 0.000 0.623 282 A CB -0.656 18.309 19.000 -0.058 0.000 0.818 282 A HN 0.176 nan 8.150 nan 0.000 0.443 283 L N -0.564 120.644 121.223 -0.026 0.000 1.973 283 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 283 L C 2.304 179.121 176.870 -0.088 0.000 1.073 283 L CA 1.267 56.095 54.840 -0.019 0.000 0.746 283 L CB -0.751 41.329 42.059 0.034 0.000 0.891 283 L HN 0.349 nan 8.230 nan 0.000 0.433 284 N N -0.145 118.486 118.700 -0.116 0.000 2.258 284 N HA -0.213 4.526 4.740 -0.001 0.000 0.187 284 N C 1.914 177.135 175.510 -0.482 0.000 1.012 284 N CA 0.914 53.797 53.050 -0.279 0.000 0.870 284 N CB -0.298 38.087 38.487 -0.169 0.000 0.977 284 N HN 0.221 nan 8.380 nan 0.000 0.434 285 R N 1.554 121.942 120.500 -0.188 0.000 2.075 285 R HA 0.009 4.348 4.340 -0.001 0.000 0.230 285 R C 1.722 177.974 176.300 -0.080 0.000 1.140 285 R CA 1.127 57.188 56.100 -0.065 0.000 0.928 285 R CB -0.326 29.977 30.300 0.005 0.000 0.834 285 R HN 0.127 nan 8.270 nan 0.000 0.429 286 R N 0.421 120.882 120.500 -0.065 0.000 2.249 286 R HA -0.073 4.267 4.340 -0.001 0.000 0.230 286 R C 1.976 178.236 176.300 -0.067 0.000 1.121 286 R CA 1.123 57.199 56.100 -0.041 0.000 0.997 286 R CB -0.723 29.561 30.300 -0.026 0.000 0.867 286 R HN 0.336 nan 8.270 nan 0.000 0.465 287 A N 0.698 123.429 122.820 -0.149 0.000 1.897 287 A HA -0.129 4.191 4.320 -0.001 0.000 0.215 287 A C 1.748 179.284 177.584 -0.080 0.000 1.181 287 A CA 0.964 52.910 52.037 -0.151 0.000 0.620 287 A CB -0.513 18.348 19.000 -0.232 0.000 0.821 287 A HN 0.263 nan 8.150 nan 0.000 0.443 288 H N 0.051 119.119 119.070 -0.004 0.000 2.387 288 H HA -0.023 4.533 4.556 -0.001 0.000 0.299 288 H C 2.481 177.805 175.328 -0.006 0.000 1.090 288 H CA 1.283 57.329 56.048 -0.003 0.000 1.332 288 H CB -0.767 28.995 29.762 0.001 0.000 1.386 288 H HN 0.508 nan 8.280 nan 0.000 0.516 289 A N 1.011 123.893 122.820 0.102 0.000 1.972 289 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 289 A C 2.336 179.935 177.584 0.025 0.000 1.169 289 A CA 1.844 53.913 52.037 0.052 0.000 0.635 289 A CB -0.693 18.325 19.000 0.031 0.000 0.810 289 A HN 0.319 nan 8.150 nan 0.000 0.446 290 V N -4.071 115.849 119.914 0.010 0.000 3.577 290 V HA 0.565 4.685 4.120 -0.001 0.000 0.294 290 V C 1.144 177.237 176.094 -0.002 0.000 1.317 290 V CA 0.485 62.781 62.300 -0.007 0.000 1.169 290 V CB -0.843 30.963 31.823 -0.030 0.000 1.011 290 V HN 1.420 nan 8.190 nan 0.000 0.426 291 G N -0.826 107.988 108.800 0.022 0.000 2.134 291 G HA2 0.098 4.058 3.960 -0.001 0.000 0.209 291 G HA3 0.098 4.058 3.960 -0.001 0.000 0.209 291 G C 0.165 175.086 174.900 0.034 0.000 0.993 291 G CA 0.132 45.247 45.100 0.025 0.000 0.669 291 G HN 1.469 nan 8.290 nan 0.000 0.519 292 A N -0.859 121.991 122.820 0.051 0.000 2.312 292 A HA 0.928 5.247 4.320 -0.001 0.000 0.310 292 A C 0.299 177.978 177.584 0.159 0.000 1.139 292 A CA -0.385 51.685 52.037 0.054 0.000 0.886 292 A CB 1.002 20.002 19.000 0.000 0.000 1.350 292 A HN 0.322 nan 8.150 nan 0.000 0.479 293 Q N -0.119 119.760 119.800 0.131 0.000 2.293 293 Q HA 0.251 4.591 4.340 -0.001 0.000 0.216 293 Q C -1.018 175.067 176.000 0.141 0.000 1.003 293 Q CA -0.939 54.996 55.803 0.220 0.000 0.995 293 Q CB 0.452 29.262 28.738 0.119 0.000 1.172 293 Q HN 0.713 nan 8.270 nan 0.000 0.518 294 D N 1.045 121.565 120.400 0.201 0.000 2.449 294 D HA 0.005 4.644 4.640 -0.001 0.000 0.236 294 D C 0.703 177.005 176.300 0.003 0.000 1.149 294 D CA 0.388 54.414 54.000 0.042 0.000 0.878 294 D CB 1.045 41.906 40.800 0.101 0.000 1.198 294 D HN 0.385 nan 8.370 nan 0.000 0.446 295 V N -1.097 118.797 119.914 -0.033 0.000 3.485 295 V HA 0.189 4.309 4.120 -0.001 0.000 0.280 295 V C 0.341 176.429 176.094 -0.010 0.000 1.495 295 V CA -0.170 62.117 62.300 -0.022 0.000 1.018 295 V CB 0.472 32.268 31.823 -0.045 0.000 0.818 295 V HN 0.199 nan 8.190 nan 0.000 0.436 296 V N 2.373 122.278 119.914 -0.014 0.000 2.334 296 V HA 0.498 4.618 4.120 -0.001 0.000 0.281 296 V C 0.369 176.437 176.094 -0.044 0.000 1.016 296 V CA -0.043 62.233 62.300 -0.041 0.000 0.832 296 V CB 1.446 33.264 31.823 -0.010 0.000 0.999 296 V HN 0.347 nan 8.190 nan 0.000 0.439 297 Q N 3.569 123.331 119.800 -0.063 0.000 2.282 297 Q HA 0.229 4.569 4.340 -0.001 0.000 0.206 297 Q C 0.394 176.459 176.000 0.109 0.000 0.878 297 Q CA 0.331 56.163 55.803 0.049 0.000 0.944 297 Q CB 0.577 29.398 28.738 0.138 0.000 1.100 297 Q HN 1.002 nan 8.270 nan 0.000 0.509 298 H N -3.906 115.192 119.070 0.048 0.000 2.905 298 H HA 0.518 5.073 4.556 -0.001 0.000 0.280 298 H C -0.123 175.242 175.328 0.062 0.000 1.445 298 H CA -0.539 55.534 56.048 0.042 0.000 1.165 298 H CB 0.266 30.053 29.762 0.041 0.000 1.857 298 H HN -0.033 nan 8.280 nan 0.000 0.567 299 G N -0.119 108.841 108.800 0.266 0.000 2.683 299 G HA2 0.282 4.242 3.960 -0.001 0.000 0.260 299 G HA3 0.282 4.242 3.960 -0.001 0.000 0.260 299 G C -0.186 174.839 174.900 0.210 0.000 1.238 299 G CA 0.014 45.225 45.100 0.186 0.000 0.934 299 G HN 0.554 nan 8.290 nan 0.000 0.534 300 T N -1.181 113.449 114.554 0.127 0.000 2.849 300 T HA 0.149 4.498 4.350 -0.001 0.000 0.284 300 T C 1.498 176.252 174.700 0.089 0.000 1.004 300 T CA 0.015 62.163 62.100 0.080 0.000 1.021 300 T CB 1.264 70.126 68.868 -0.010 0.000 1.013 300 T HN 0.647 nan 8.240 nan 0.000 0.527 301 E N 0.913 121.155 120.200 0.070 0.000 2.331 301 E HA -0.134 4.216 4.350 -0.001 0.000 0.199 301 E C 1.735 178.291 176.600 -0.074 0.000 1.008 301 E CA 1.288 57.735 56.400 0.079 0.000 0.843 301 E CB 0.007 29.829 29.700 0.203 0.000 0.761 301 E HN 0.373 nan 8.360 nan 0.000 0.507 302 Q N -0.020 119.648 119.800 -0.220 0.000 2.437 302 Q HA 0.013 4.353 4.340 -0.001 0.000 0.210 302 Q C 0.212 176.110 176.000 -0.170 0.000 0.972 302 Q CA 0.647 56.249 55.803 -0.334 0.000 0.903 302 Q CB 0.132 28.536 28.738 -0.556 0.000 0.967 302 Q HN 0.284 nan 8.270 nan 0.000 0.486 303 N N 0.340 119.016 118.700 -0.040 0.000 2.497 303 N HA 0.071 4.811 4.740 -0.001 0.000 0.284 303 N C -0.988 174.542 175.510 0.033 0.000 1.459 303 N CA -0.026 53.036 53.050 0.019 0.000 0.899 303 N CB 0.290 38.828 38.487 0.085 0.000 1.316 303 N HN 0.205 nan 8.380 nan 0.000 0.500 304 N N 1.691 120.402 118.700 0.019 0.000 2.437 304 N HA 0.219 4.959 4.740 -0.001 0.000 0.259 304 N C -1.607 173.881 175.510 -0.036 0.000 0.983 304 N CA -1.823 51.262 53.050 0.058 0.000 0.937 304 N CB 1.985 40.558 38.487 0.144 0.000 1.122 304 N HN -0.084 nan 8.380 nan 0.000 0.499 305 P HA -0.086 nan 4.420 nan 0.000 0.222 305 P C -0.411 176.620 177.300 -0.447 0.000 1.147 305 P CA 1.019 63.877 63.100 -0.403 0.000 0.790 305 P CB -0.033 31.304 31.700 -0.606 0.000 0.780 306 F N 2.130 122.125 119.950 0.075 0.000 2.732 306 F HA 0.356 4.883 4.527 -0.000 0.000 0.312 306 F C -1.755 174.108 175.800 0.105 0.000 1.240 306 F CA -2.986 55.060 58.000 0.078 0.000 1.211 306 F CB -0.507 38.526 39.000 0.056 0.000 1.331 306 F HN -0.129 nan 8.300 nan 0.000 0.537 307 P HA -0.034 nan 4.420 nan 0.000 0.262 307 P C -0.362 177.097 177.300 0.266 0.000 1.182 307 P CA 0.488 63.762 63.100 0.290 0.000 0.761 307 P CB 1.015 32.944 31.700 0.382 0.000 0.795 308 E N 1.151 121.503 120.200 0.254 0.000 2.202 308 E HA 0.566 4.915 4.350 -0.001 0.000 0.272 308 E C -0.443 176.247 176.600 0.150 0.000 0.951 308 E CA -1.078 55.429 56.400 0.179 0.000 0.813 308 E CB 1.702 31.494 29.700 0.153 0.000 1.151 308 E HN 0.451 nan 8.360 nan 0.000 0.398 309 A N 2.839 125.709 122.820 0.083 0.000 2.249 309 A HA 0.430 4.750 4.320 -0.001 0.000 0.314 309 A C -1.232 176.355 177.584 0.005 0.000 1.290 309 A CA -0.732 51.324 52.037 0.031 0.000 0.893 309 A CB 0.108 19.112 19.000 0.006 0.000 1.165 309 A HN 0.639 nan 8.150 nan 0.000 0.530 310 D N 1.148 121.531 120.400 -0.029 0.000 2.788 310 D HA 0.370 5.009 4.640 -0.001 0.000 0.247 310 D C 0.207 176.450 176.300 -0.094 0.000 1.236 310 D CA -0.631 53.338 54.000 -0.052 0.000 0.898 310 D CB 1.013 41.788 40.800 -0.042 0.000 1.401 310 D HN 0.456 nan 8.370 nan 0.000 0.549 311 E N 0.875 121.030 120.200 -0.075 0.000 2.233 311 E HA -0.173 4.177 4.350 -0.001 0.000 0.199 311 E C 0.189 176.727 176.600 -0.104 0.000 1.004 311 E CA 0.928 57.279 56.400 -0.082 0.000 0.819 311 E CB 0.096 29.761 29.700 -0.059 0.000 0.738 311 E HN 0.333 nan 8.360 nan 0.000 0.478 312 K N 0.534 120.870 120.400 -0.106 0.000 2.316 312 K HA 0.493 4.812 4.320 -0.001 0.000 0.251 312 K C -0.504 176.012 176.600 -0.140 0.000 0.934 312 K CA -0.964 55.257 56.287 -0.109 0.000 0.802 312 K CB 2.411 34.868 32.500 -0.073 0.000 1.171 312 K HN -0.025 nan 8.250 nan 0.000 0.426 313 I N -0.286 120.189 120.570 -0.158 0.000 2.619 313 I HA 0.452 4.622 4.170 -0.001 0.000 0.292 313 I C -1.333 174.759 176.117 -0.042 0.000 1.100 313 I CA -0.895 60.302 61.300 -0.172 0.000 1.043 313 I CB 1.540 39.266 38.000 -0.456 0.000 1.239 313 I HN 0.449 nan 8.210 nan 0.000 0.420 314 F N 7.637 127.535 119.950 -0.086 0.000 2.424 314 F HA 0.735 5.262 4.527 -0.000 0.000 0.356 314 F C -0.945 174.868 175.800 0.021 0.000 1.110 314 F CA -0.316 57.663 58.000 -0.035 0.000 1.161 314 F CB 0.971 39.972 39.000 0.002 0.000 1.115 314 F HN 0.356 nan 8.300 nan 0.000 0.507 315 V N 6.774 126.286 119.914 -0.670 0.000 2.555 315 V HA 0.466 4.586 4.120 -0.001 0.000 0.302 315 V C -0.827 174.869 176.094 -0.663 0.000 1.038 315 V CA -0.880 61.054 62.300 -0.610 0.000 0.887 315 V CB 1.807 33.272 31.823 -0.597 0.000 0.991 315 V HN 0.549 nan 8.190 nan 0.000 0.434 316 V N 3.335 123.020 119.914 -0.382 0.000 2.305 316 V HA 0.314 4.434 4.120 -0.001 0.000 0.275 316 V C 0.530 176.585 176.094 -0.065 0.000 1.020 316 V CA -0.339 61.838 62.300 -0.204 0.000 0.811 316 V CB 1.143 32.938 31.823 -0.046 0.000 1.031 316 V HN 0.908 nan 8.190 nan 0.000 0.439 317 S N 2.801 118.477 115.700 -0.040 0.000 2.564 317 S HA 0.147 4.617 4.470 -0.001 0.000 0.263 317 S C 1.611 176.209 174.600 -0.005 0.000 1.378 317 S CA 0.446 58.647 58.200 0.002 0.000 0.996 317 S CB 0.755 63.964 63.200 0.015 0.000 0.881 317 S HN 1.036 nan 8.310 nan 0.000 0.555 318 A N 0.902 123.699 122.820 -0.038 0.000 2.239 318 A HA 0.022 4.342 4.320 -0.001 0.000 0.209 318 A C 1.858 179.475 177.584 0.054 0.000 1.171 318 A CA 1.260 53.325 52.037 0.047 0.000 0.768 318 A CB -0.726 18.352 19.000 0.131 0.000 0.790 318 A HN 0.868 nan 8.150 nan 0.000 0.478 319 T N -5.449 109.120 114.554 0.025 0.000 3.060 319 T HA 0.423 4.773 4.350 -0.001 0.000 0.249 319 T C 1.420 176.138 174.700 0.030 0.000 1.079 319 T CA 1.052 63.170 62.100 0.030 0.000 1.013 319 T CB 0.397 69.277 68.868 0.020 0.000 0.975 319 T HN 1.451 nan 8.240 nan 0.000 0.518 320 G N 1.357 110.174 108.800 0.029 0.000 2.213 320 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.226 320 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.226 320 G C -0.206 174.710 174.900 0.026 0.000 0.992 320 G CA -0.218 44.903 45.100 0.034 0.000 0.632 320 G HN 0.625 nan 8.290 nan 0.000 0.511 321 E N 1.436 121.644 120.200 0.014 0.000 2.360 321 E HA 0.470 4.820 4.350 -0.001 0.000 0.269 321 E C 0.440 177.023 176.600 -0.028 0.000 1.022 321 E CA 0.555 56.959 56.400 0.008 0.000 0.887 321 E CB 0.870 30.578 29.700 0.012 0.000 0.990 321 E HN 0.517 nan 8.360 nan 0.000 0.426 322 S N 3.158 118.847 115.700 -0.018 0.000 2.532 322 S HA 0.538 5.008 4.470 -0.001 0.000 0.301 322 S C -0.659 173.910 174.600 -0.051 0.000 1.083 322 S CA -1.041 57.117 58.200 -0.070 0.000 1.025 322 S CB 1.724 64.984 63.200 0.100 0.000 1.056 322 S HN 0.545 nan 8.310 nan 0.000 0.494 323 Q N 1.299 121.018 119.800 -0.135 0.000 2.578 323 Q HA 0.448 4.788 4.340 -0.001 0.000 0.284 323 Q C -1.815 174.139 176.000 -0.076 0.000 0.960 323 Q CA -1.053 54.700 55.803 -0.084 0.000 0.809 323 Q CB 1.161 29.820 28.738 -0.130 0.000 1.462 323 Q HN 0.559 nan 8.270 nan 0.000 0.392 324 M N 1.980 121.563 119.600 -0.027 0.000 2.363 324 M HA 0.586 5.065 4.480 -0.001 0.000 0.343 324 M C -0.928 175.312 176.300 -0.099 0.000 1.165 324 M CA -0.533 54.754 55.300 -0.021 0.000 1.046 324 M CB 1.119 33.722 32.600 0.005 0.000 1.648 324 M HN 0.676 nan 8.290 nan 0.000 0.452 325 L N 1.885 123.028 121.223 -0.133 0.000 2.436 325 L HA 0.500 4.840 4.340 -0.001 0.000 0.268 325 L C 0.295 177.080 176.870 -0.141 0.000 0.974 325 L CA -0.800 53.945 54.840 -0.158 0.000 0.826 325 L CB 2.367 44.279 42.059 -0.244 0.000 1.291 325 L HN 0.746 nan 8.230 nan 0.000 0.406 326 T N -2.026 112.462 114.554 -0.109 0.000 2.882 326 T HA 0.220 4.569 4.350 -0.001 0.000 0.287 326 T C 1.061 175.697 174.700 -0.107 0.000 1.014 326 T CA -0.637 61.404 62.100 -0.098 0.000 1.049 326 T CB 1.580 70.407 68.868 -0.069 0.000 1.001 326 T HN 0.740 nan 8.240 nan 0.000 0.525 327 R N 0.947 121.384 120.500 -0.105 0.000 2.119 327 R HA -0.124 4.216 4.340 -0.001 0.000 0.246 327 R C 2.342 178.599 176.300 -0.071 0.000 1.146 327 R CA 2.124 58.165 56.100 -0.098 0.000 0.962 327 R CB -1.243 29.004 30.300 -0.090 0.000 0.863 327 R HN 0.849 nan 8.270 nan 0.000 0.442 328 G N 0.001 108.766 108.800 -0.058 0.000 2.408 328 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 328 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 328 G C 1.202 176.080 174.900 -0.036 0.000 1.150 328 G CA 0.580 45.656 45.100 -0.041 0.000 0.776 328 G HN 0.461 nan 8.290 nan 0.000 0.542 329 Q N -0.694 119.080 119.800 -0.043 0.000 2.311 329 Q HA 0.131 4.471 4.340 -0.001 0.000 0.203 329 Q C 2.323 178.311 176.000 -0.020 0.000 0.954 329 Q CA 0.229 56.015 55.803 -0.028 0.000 0.885 329 Q CB -0.071 28.641 28.738 -0.043 0.000 0.963 329 Q HN 0.400 nan 8.270 nan 0.000 0.471 330 L N 1.206 122.394 121.223 -0.058 0.000 2.056 330 L HA -0.152 4.188 4.340 -0.001 0.000 0.207 330 L C 2.127 178.977 176.870 -0.033 0.000 1.078 330 L CA 1.852 56.654 54.840 -0.063 0.000 0.749 330 L CB -0.303 41.696 42.059 -0.099 0.000 0.901 330 L HN -0.030 nan 8.230 nan 0.000 0.433 331 K N -0.307 120.062 120.400 -0.051 0.000 1.985 331 K HA -0.265 4.054 4.320 -0.001 0.000 0.210 331 K C 2.189 178.757 176.600 -0.053 0.000 1.047 331 K CA 1.971 58.214 56.287 -0.073 0.000 0.932 331 K CB -0.280 32.188 32.500 -0.054 0.000 0.716 331 K HN 0.472 nan 8.250 nan 0.000 0.439 332 E N -0.884 119.305 120.200 -0.018 0.000 2.153 332 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 332 E C 1.845 178.443 176.600 -0.004 0.000 0.988 332 E CA 1.035 57.428 56.400 -0.012 0.000 0.811 332 E CB -0.164 29.536 29.700 0.001 0.000 0.746 332 E HN 0.439 nan 8.360 nan 0.000 0.466 333 Y N 1.101 121.338 120.300 -0.105 0.000 2.133 333 Y HA -0.186 4.364 4.550 -0.000 0.000 0.287 333 Y C 1.952 177.770 175.900 -0.136 0.000 1.134 333 Y CA 2.036 60.066 58.100 -0.117 0.000 1.133 333 Y CB -0.201 38.178 38.460 -0.134 0.000 0.987 333 Y HN 0.016 nan 8.280 nan 0.000 0.502 334 I N -0.051 120.476 120.570 -0.071 0.000 2.208 334 I HA -0.325 3.845 4.170 -0.001 0.000 0.245 334 I C 2.662 178.677 176.117 -0.171 0.000 1.097 334 I CA 1.503 62.681 61.300 -0.204 0.000 1.363 334 I CB -1.203 36.584 38.000 -0.354 0.000 1.051 334 I HN 0.416 nan 8.210 nan 0.000 0.413 335 G N 0.212 108.935 108.800 -0.128 0.000 2.446 335 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.217 335 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.217 335 G C 1.577 176.429 174.900 -0.079 0.000 1.168 335 G CA 0.604 45.661 45.100 -0.073 0.000 0.771 335 G HN 0.433 nan 8.290 nan 0.000 0.551 336 Q N -0.573 119.144 119.800 -0.138 0.000 2.084 336 Q HA -0.104 4.236 4.340 -0.001 0.000 0.202 336 Q C 2.840 178.749 176.000 -0.150 0.000 0.978 336 Q CA 1.141 56.859 55.803 -0.142 0.000 0.844 336 Q CB -0.142 28.483 28.738 -0.188 0.000 0.898 336 Q HN 0.356 nan 8.270 nan 0.000 0.426 337 Q N 0.409 120.045 119.800 -0.273 0.000 2.170 337 Q HA -0.099 4.241 4.340 -0.001 0.000 0.203 337 Q C 1.919 177.968 176.000 0.082 0.000 0.976 337 Q CA 1.200 56.888 55.803 -0.192 0.000 0.858 337 Q CB -0.144 28.348 28.738 -0.410 0.000 0.907 337 Q HN 0.359 nan 8.270 nan 0.000 0.433 338 R N -0.528 119.997 120.500 0.041 0.000 2.148 338 R HA -0.038 4.301 4.340 -0.001 0.000 0.227 338 R C 2.139 178.480 176.300 0.069 0.000 1.103 338 R CA 1.080 57.236 56.100 0.094 0.000 0.983 338 R CB -0.339 30.019 30.300 0.098 0.000 0.874 338 R HN 0.268 nan 8.270 nan 0.000 0.451 339 G N 0.779 109.607 108.800 0.046 0.000 2.534 339 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.217 339 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.217 339 G C 0.945 175.879 174.900 0.058 0.000 1.128 339 G CA 0.087 45.209 45.100 0.037 0.000 0.784 339 G HN 0.329 nan 8.290 nan 0.000 0.542 340 E N -0.390 119.880 120.200 0.116 0.000 2.465 340 E HA 0.304 4.654 4.350 -0.001 0.000 0.191 340 E C 1.491 178.162 176.600 0.119 0.000 1.053 340 E CA 0.127 56.636 56.400 0.182 0.000 0.869 340 E CB 0.201 30.092 29.700 0.318 0.000 0.977 340 E HN 0.333 nan 8.360 nan 0.000 0.483 341 G N 1.032 109.828 108.800 -0.006 0.000 2.132 341 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.228 341 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.228 341 G C -0.432 174.168 174.900 -0.500 0.000 1.000 341 G CA -0.274 44.664 45.100 -0.270 0.000 0.693 341 G HN 0.230 nan 8.290 nan 0.000 0.515 342 Y N -0.452 119.798 120.300 -0.083 0.000 2.313 342 Y HA 0.518 5.068 4.550 -0.000 0.000 0.332 342 Y C 0.938 176.846 175.900 0.014 0.000 1.071 342 Y CA -0.760 57.324 58.100 -0.027 0.000 1.169 342 Y CB 1.663 40.150 38.460 0.045 0.000 1.192 342 Y HN 0.071 nan 8.280 nan 0.000 0.487 343 V N 5.223 125.213 119.914 0.126 0.000 2.546 343 V HA 0.250 4.370 4.120 -0.001 0.000 0.284 343 V C -0.651 175.609 176.094 0.277 0.000 1.050 343 V CA -0.553 61.826 62.300 0.132 0.000 0.981 343 V CB 0.863 32.688 31.823 0.004 0.000 0.990 343 V HN 0.589 nan 8.190 nan 0.000 0.474 344 F N 6.664 126.699 119.950 0.142 0.000 2.596 344 F HA 0.713 5.239 4.527 -0.000 0.000 0.311 344 F C -1.199 174.758 175.800 0.261 0.000 1.116 344 F CA -1.129 56.951 58.000 0.134 0.000 0.957 344 F CB 1.705 40.746 39.000 0.068 0.000 1.250 344 F HN 0.550 nan 8.300 nan 0.000 0.444 345 Y N 3.231 122.865 120.300 -1.111 0.000 2.477 345 Y HA 0.628 5.178 4.550 -0.000 0.000 0.347 345 Y C -1.020 174.185 175.900 -1.158 0.000 0.981 345 Y CA -1.168 56.458 58.100 -0.791 0.000 1.033 345 Y CB 1.093 39.311 38.460 -0.404 0.000 1.245 345 Y HN 0.754 nan 8.280 nan 0.000 0.455 346 E N 2.828 122.734 120.200 -0.490 0.000 2.283 346 E HA 0.210 4.560 4.350 -0.001 0.000 0.267 346 E C -0.698 175.706 176.600 -0.327 0.000 1.045 346 E CA -0.983 55.223 56.400 -0.323 0.000 0.884 346 E CB 1.069 30.907 29.700 0.231 0.000 1.106 346 E HN 0.756 nan 8.360 nan 0.000 0.408 347 N N 1.041 119.357 118.700 -0.640 0.000 2.353 347 N HA -0.096 4.644 4.740 -0.001 0.000 0.248 347 N C 0.427 175.681 175.510 -0.426 0.000 1.240 347 N CA 0.334 53.007 53.050 -0.628 0.000 0.862 347 N CB 0.547 38.366 38.487 -1.115 0.000 1.086 347 N HN 0.498 nan 8.380 nan 0.000 0.453 348 R N 2.370 122.743 120.500 -0.211 0.000 2.316 348 R HA -0.020 4.319 4.340 -0.001 0.000 0.202 348 R C 1.239 177.507 176.300 -0.053 0.000 1.029 348 R CA 0.971 57.006 56.100 -0.108 0.000 1.018 348 R CB 0.103 30.354 30.300 -0.083 0.000 0.888 348 R HN 0.560 nan 8.270 nan 0.000 0.471 349 A N -0.588 122.204 122.820 -0.047 0.000 2.303 349 A HA 0.090 4.410 4.320 -0.001 0.000 0.217 349 A C 1.290 179.004 177.584 0.217 0.000 1.205 349 A CA -0.180 51.897 52.037 0.067 0.000 0.875 349 A CB -0.185 18.855 19.000 0.066 0.000 0.910 349 A HN 0.323 nan 8.150 nan 0.000 0.501 350 Y N 0.064 120.408 120.300 0.074 0.000 2.274 350 Y HA -0.232 4.318 4.550 -0.000 0.000 0.290 350 Y C 2.651 178.605 175.900 0.091 0.000 1.145 350 Y CA 0.271 58.428 58.100 0.096 0.000 1.203 350 Y CB -0.202 38.337 38.460 0.132 0.000 0.984 350 Y HN 0.476 nan 8.280 nan 0.000 0.533 351 G N 0.621 109.568 108.800 0.245 0.000 2.604 351 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.216 351 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.216 351 G C 1.772 176.742 174.900 0.117 0.000 1.265 351 G CA 1.884 47.080 45.100 0.159 0.000 0.804 351 G HN 0.358 nan 8.290 nan 0.000 0.579 352 V N -0.010 119.959 119.914 0.093 0.000 2.317 352 V HA -0.011 4.108 4.120 -0.001 0.000 0.251 352 V C 2.415 178.553 176.094 0.074 0.000 1.065 352 V CA 2.507 64.850 62.300 0.070 0.000 1.049 352 V CB -0.874 30.983 31.823 0.057 0.000 0.651 352 V HN 0.608 nan 8.190 nan 0.000 0.450 353 A N 0.005 122.881 122.820 0.094 0.000 2.579 353 A HA 0.553 4.873 4.320 -0.001 0.000 0.273 353 A C 1.700 179.325 177.584 0.068 0.000 1.363 353 A CA 0.515 52.599 52.037 0.079 0.000 0.953 353 A CB -1.513 17.541 19.000 0.090 0.000 1.034 353 A HN 1.938 nan 8.150 nan 0.000 0.536 354 G N 0.431 109.275 108.800 0.072 0.000 2.450 354 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.302 354 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.302 354 G C 0.566 175.495 174.900 0.048 0.000 0.957 354 G CA 1.052 46.189 45.100 0.062 0.000 1.005 354 G HN 0.605 nan 8.290 nan 0.000 0.514 355 K N -0.246 120.190 120.400 0.059 0.000 2.537 355 K HA 0.228 4.548 4.320 -0.001 0.000 0.206 355 K C 1.062 177.673 176.600 0.019 0.000 1.041 355 K CA 0.103 56.374 56.287 -0.026 0.000 1.090 355 K CB 0.782 33.186 32.500 -0.160 0.000 0.833 355 K HN 0.297 nan 8.250 nan 0.000 0.493 356 S N 0.694 116.490 115.700 0.160 0.000 2.572 356 S HA 0.160 4.630 4.470 -0.001 0.000 0.279 356 S C 0.861 175.571 174.600 0.183 0.000 1.341 356 S CA -0.406 57.963 58.200 0.281 0.000 1.043 356 S CB 0.481 63.872 63.200 0.318 0.000 0.887 356 S HN 0.284 nan 8.310 nan 0.000 0.516 357 L N 3.441 124.770 121.223 0.178 0.000 2.653 357 L HA 0.380 4.720 4.340 -0.001 0.000 0.231 357 L C -0.702 176.024 176.870 -0.240 0.000 1.153 357 L CA -0.137 54.673 54.840 -0.050 0.000 0.933 357 L CB -0.262 41.742 42.059 -0.092 0.000 1.175 357 L HN 0.488 nan 8.230 nan 0.000 0.473 358 F N -0.741 119.297 119.950 0.147 0.000 2.436 358 F HA 0.257 4.783 4.527 -0.000 0.000 0.340 358 F C 0.748 176.594 175.800 0.078 0.000 1.113 358 F CA -0.599 57.469 58.000 0.114 0.000 1.022 358 F CB 1.342 40.410 39.000 0.112 0.000 1.128 358 F HN -0.188 nan 8.300 nan 0.000 0.466 359 D N 1.204 121.744 120.400 0.233 0.000 2.615 359 D HA 0.091 4.731 4.640 -0.001 0.000 0.236 359 D C -0.265 176.121 176.300 0.144 0.000 1.233 359 D CA 0.103 54.188 54.000 0.143 0.000 0.829 359 D CB -0.112 40.742 40.800 0.089 0.000 1.024 359 D HN 0.549 nan 8.370 nan 0.000 0.490 360 D N -2.915 117.594 120.400 0.183 0.000 2.636 360 D HA 0.304 4.944 4.640 -0.001 0.000 0.236 360 D C 1.708 178.048 176.300 0.067 0.000 1.176 360 D CA -0.543 53.527 54.000 0.116 0.000 1.081 360 D CB -0.309 40.563 40.800 0.120 0.000 1.213 360 D HN -0.091 nan 8.370 nan 0.000 0.633 361 G N -0.863 107.954 108.800 0.027 0.000 2.414 361 G HA2 0.179 4.138 3.960 -0.001 0.000 0.215 361 G HA3 0.179 4.138 3.960 -0.001 0.000 0.215 361 G C 0.791 175.690 174.900 -0.001 0.000 1.188 361 G CA 0.911 46.016 45.100 0.008 0.000 0.783 361 G HN 0.564 nan 8.290 nan 0.000 0.537 362 L N 0.000 121.201 121.223 -0.037 0.000 2.949 362 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 362 L CA 0.000 54.809 54.840 -0.051 0.000 0.813 362 L CB 0.000 42.066 42.059 0.012 0.000 0.961 362 L HN 0.000 nan 8.230 nan 0.000 0.502