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 1u1f_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.558 174.600 -0.070 0.000 1.055 4 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 4 S CB 0.000 63.159 63.200 -0.068 0.000 0.593 5 D N 1.401 121.754 120.400 -0.078 0.000 2.333 5 D HA 0.142 4.782 4.640 0.000 0.000 0.208 5 D C 1.032 177.223 176.300 -0.181 0.000 0.984 5 D CA 1.310 55.245 54.000 -0.110 0.000 0.873 5 D CB 0.428 41.179 40.800 -0.082 0.000 0.935 5 D HN 0.542 nan 8.370 nan 0.000 0.521 6 V N -3.014 116.800 119.914 -0.167 0.000 3.113 6 V HA 0.389 4.509 4.120 0.000 0.000 0.316 6 V C 0.872 176.858 176.094 -0.179 0.000 1.125 6 V CA -0.834 61.333 62.300 -0.221 0.000 1.026 6 V CB 1.197 32.953 31.823 -0.111 0.000 1.080 6 V HN -0.266 nan 8.190 nan 0.000 0.444 7 F N 0.338 120.215 119.950 -0.123 0.000 2.293 7 F HA 0.146 4.673 4.527 0.000 0.000 0.297 7 F C 2.036 177.551 175.800 -0.474 0.000 1.089 7 F CA 2.104 59.923 58.000 -0.301 0.000 1.377 7 F CB -0.593 38.190 39.000 -0.363 0.000 1.051 7 F HN 0.745 nan 8.300 nan 0.000 0.511 8 H N -2.343 116.764 119.070 0.060 0.000 2.926 8 H HA 0.260 4.816 4.556 0.000 0.000 0.249 8 H C 1.952 177.250 175.328 -0.049 0.000 0.963 8 H CA 0.281 56.323 56.048 -0.011 0.000 1.158 8 H CB 0.039 29.738 29.762 -0.105 0.000 1.445 8 H HN -0.020 nan 8.280 nan 0.000 0.452 9 L N -0.238 120.990 121.223 0.008 0.000 2.240 9 L HA 0.154 4.494 4.340 0.000 0.000 0.211 9 L C 1.159 178.107 176.870 0.130 0.000 1.106 9 L CA 0.858 55.732 54.840 0.056 0.000 0.793 9 L CB -0.193 41.864 42.059 -0.003 0.000 0.927 9 L HN 0.562 nan 8.230 nan 0.000 0.446 10 G N 1.147 109.932 108.800 -0.026 0.000 2.182 10 G HA2 -0.256 3.704 3.960 0.000 0.000 0.248 10 G HA3 -0.256 3.704 3.960 0.000 0.000 0.248 10 G C -0.215 174.717 174.900 0.052 0.000 1.042 10 G CA -0.033 45.037 45.100 -0.050 0.000 0.775 10 G HN 0.238 nan 8.290 nan 0.000 0.501 11 L N 0.298 121.532 121.223 0.019 0.000 2.381 11 L HA 0.807 5.147 4.340 0.000 0.000 0.268 11 L C 0.770 177.633 176.870 -0.013 0.000 0.997 11 L CA -0.585 54.265 54.840 0.017 0.000 0.818 11 L CB 2.305 44.380 42.059 0.027 0.000 1.310 11 L HN 0.338 nan 8.230 nan 0.000 0.416 12 T N -2.732 111.815 114.554 -0.012 0.000 2.936 12 T HA 0.299 4.649 4.350 0.000 0.000 0.282 12 T C 0.751 175.439 174.700 -0.019 0.000 1.003 12 T CA -0.740 61.347 62.100 -0.023 0.000 1.005 12 T CB 1.871 70.726 68.868 -0.021 0.000 1.097 12 T HN 0.643 nan 8.240 nan 0.000 0.532 13 K N 0.229 120.615 120.400 -0.024 0.000 2.147 13 K HA -0.119 4.201 4.320 0.000 0.000 0.205 13 K C 1.837 178.426 176.600 -0.017 0.000 1.049 13 K CA 1.258 57.532 56.287 -0.020 0.000 0.936 13 K CB -0.171 32.315 32.500 -0.022 0.000 0.722 13 K HN 0.501 nan 8.250 nan 0.000 0.446 14 N N 1.445 120.135 118.700 -0.017 0.000 2.223 14 N HA -0.147 4.593 4.740 0.000 0.000 0.185 14 N C 1.054 176.556 175.510 -0.015 0.000 1.016 14 N CA 1.139 54.179 53.050 -0.016 0.000 0.863 14 N CB -0.301 38.177 38.487 -0.015 0.000 0.983 14 N HN 0.245 nan 8.380 nan 0.000 0.429 15 D N 0.904 121.296 120.400 -0.014 0.000 2.149 15 D HA -0.102 4.538 4.640 0.000 0.000 0.198 15 D C 1.964 178.258 176.300 -0.011 0.000 0.990 15 D CA 0.527 54.519 54.000 -0.013 0.000 0.839 15 D CB -0.082 40.713 40.800 -0.007 0.000 0.948 15 D HN 0.277 nan 8.370 nan 0.000 0.460 16 L N -0.276 120.941 121.223 -0.010 0.000 2.217 16 L HA -0.052 4.288 4.340 0.000 0.000 0.211 16 L C 0.649 177.512 176.870 -0.013 0.000 1.107 16 L CA 0.576 55.410 54.840 -0.010 0.000 0.783 16 L CB -0.365 41.685 42.059 -0.015 0.000 0.919 16 L HN 0.106 nan 8.230 nan 0.000 0.442 17 Q N -0.420 119.371 119.800 -0.014 0.000 2.475 17 Q HA -0.249 4.091 4.340 0.000 0.000 0.280 17 Q C 0.892 176.883 176.000 -0.015 0.000 1.234 17 Q CA 0.317 56.112 55.803 -0.014 0.000 0.873 17 Q CB -1.792 26.939 28.738 -0.012 0.000 1.256 17 Q HN 0.731 nan 8.270 nan 0.000 0.475 18 G N -2.012 106.778 108.800 -0.018 0.000 2.132 18 G HA2 -0.202 3.758 3.960 0.000 0.000 0.234 18 G HA3 -0.202 3.758 3.960 0.000 0.000 0.234 18 G C 0.195 175.079 174.900 -0.027 0.000 0.989 18 G CA 0.132 45.220 45.100 -0.020 0.000 0.676 18 G HN 1.073 nan 8.290 nan 0.000 0.522 19 A N 0.240 123.041 122.820 -0.030 0.000 2.477 19 A HA 0.673 4.993 4.320 0.000 0.000 0.246 19 A C 1.454 178.999 177.584 -0.065 0.000 1.078 19 A CA 1.536 53.547 52.037 -0.043 0.000 0.770 19 A CB 0.341 19.317 19.000 -0.040 0.000 1.011 19 A HN 1.560 nan 8.150 nan 0.000 0.494 20 T N 0.343 114.849 114.554 -0.080 0.000 2.975 20 T HA 0.340 4.690 4.350 0.000 0.000 0.257 20 T C 0.188 174.784 174.700 -0.175 0.000 1.003 20 T CA 0.061 62.096 62.100 -0.108 0.000 0.932 20 T CB -0.334 68.492 68.868 -0.071 0.000 1.087 20 T HN 0.443 nan 8.240 nan 0.000 0.512 21 L N 1.871 122.998 121.223 -0.159 0.000 2.341 21 L HA 0.842 5.182 4.340 0.000 0.000 0.278 21 L C -1.099 175.651 176.870 -0.200 0.000 1.005 21 L CA -0.869 53.855 54.840 -0.193 0.000 0.818 21 L CB 1.706 43.698 42.059 -0.112 0.000 1.259 21 L HN 0.259 nan 8.230 nan 0.000 0.418 22 A N 5.716 128.366 122.820 -0.283 0.000 2.371 22 A HA 0.711 5.031 4.320 0.000 0.000 0.311 22 A C -1.013 176.536 177.584 -0.058 0.000 1.068 22 A CA -0.537 51.399 52.037 -0.167 0.000 0.744 22 A CB 1.076 19.953 19.000 -0.205 0.000 1.239 22 A HN 0.656 nan 8.150 nan 0.000 0.435 23 I N 2.405 122.978 120.570 0.004 0.000 2.331 23 I HA 0.373 4.543 4.170 0.000 0.000 0.292 23 I C -0.153 176.010 176.117 0.077 0.000 0.998 23 I CA -0.570 60.753 61.300 0.038 0.000 1.267 23 I CB 1.760 39.770 38.000 0.018 0.000 1.386 23 I HN 0.437 nan 8.210 nan 0.000 0.476 24 V N 5.609 125.586 119.914 0.105 0.000 2.276 24 V HA 0.510 4.630 4.120 0.000 0.000 0.268 24 V C -2.541 173.603 176.094 0.083 0.000 1.032 24 V CA -1.875 60.501 62.300 0.125 0.000 0.810 24 V CB 0.255 32.194 31.823 0.193 0.000 1.060 24 V HN 0.458 nan 8.190 nan 0.000 0.446 25 P HA 0.331 nan 4.420 nan 0.000 0.278 25 P C 1.009 178.332 177.300 0.038 0.000 1.258 25 P CA 0.168 63.289 63.100 0.036 0.000 0.811 25 P CB 1.908 33.616 31.700 0.013 0.000 1.063 26 G N -0.009 108.803 108.800 0.021 0.000 2.408 26 G HA2 -0.090 3.870 3.960 0.000 0.000 0.215 26 G HA3 -0.090 3.870 3.960 0.000 0.000 0.215 26 G C 0.251 175.146 174.900 -0.008 0.000 1.156 26 G CA 0.457 45.563 45.100 0.010 0.000 0.793 26 G HN 0.506 nan 8.290 nan 0.000 0.535 27 D N 0.195 120.587 120.400 -0.013 0.000 2.316 27 D HA 0.318 4.958 4.640 0.000 0.000 0.245 27 D C -1.355 174.932 176.300 -0.023 0.000 1.171 27 D CA -2.472 51.512 54.000 -0.027 0.000 0.856 27 D CB 1.862 42.643 40.800 -0.032 0.000 1.090 27 D HN -0.079 nan 8.370 nan 0.000 0.476 28 P HA -0.129 nan 4.420 nan 0.000 0.216 28 P C 0.555 177.843 177.300 -0.021 0.000 1.150 28 P CA 0.929 64.026 63.100 -0.005 0.000 0.843 28 P CB 0.341 32.035 31.700 -0.010 0.000 0.787 29 D N -1.675 118.703 120.400 -0.037 0.000 2.312 29 D HA -0.075 4.565 4.640 0.000 0.000 0.211 29 D C 1.967 178.211 176.300 -0.094 0.000 0.964 29 D CA 0.622 54.588 54.000 -0.056 0.000 0.877 29 D CB -0.341 40.432 40.800 -0.044 0.000 0.924 29 D HN 0.140 nan 8.370 nan 0.000 0.515 30 R N 0.265 120.716 120.500 -0.083 0.000 2.193 30 R HA -0.025 4.315 4.340 0.000 0.000 0.213 30 R C 1.924 178.133 176.300 -0.151 0.000 1.055 30 R CA 0.243 56.285 56.100 -0.097 0.000 0.995 30 R CB 0.147 30.413 30.300 -0.057 0.000 0.893 30 R HN -0.010 nan 8.270 nan 0.000 0.459 31 V N 1.133 120.948 119.914 -0.164 0.000 2.287 31 V HA -0.293 3.827 4.120 0.000 0.000 0.248 31 V C 2.256 178.022 176.094 -0.547 0.000 1.053 31 V CA 2.333 64.495 62.300 -0.229 0.000 1.027 31 V CB -0.526 31.235 31.823 -0.102 0.000 0.646 31 V HN 0.476 nan 8.190 nan 0.000 0.447 32 E N 0.313 120.035 120.200 -0.796 0.000 2.077 32 E HA -0.255 4.095 4.350 0.000 0.000 0.193 32 E C 2.215 178.429 176.600 -0.645 0.000 0.989 32 E CA 1.459 57.126 56.400 -1.222 0.000 0.800 32 E CB -0.137 28.996 29.700 -0.945 0.000 0.746 32 E HN 0.574 nan 8.360 nan 0.000 0.452 33 K N 0.074 120.252 120.400 -0.371 0.000 2.097 33 K HA -0.111 4.209 4.320 0.000 0.000 0.206 33 K C 2.155 178.649 176.600 -0.177 0.000 1.049 33 K CA 1.494 57.650 56.287 -0.220 0.000 0.933 33 K CB -0.095 32.317 32.500 -0.145 0.000 0.717 33 K HN 0.249 nan 8.250 nan 0.000 0.442 34 I N 0.672 121.135 120.570 -0.178 0.000 2.286 34 I HA -0.220 3.950 4.170 0.000 0.000 0.245 34 I C 2.419 178.475 176.117 -0.102 0.000 1.104 34 I CA 0.937 62.169 61.300 -0.113 0.000 1.397 34 I CB -0.264 37.687 38.000 -0.082 0.000 1.072 34 I HN 0.112 nan 8.210 nan 0.000 0.417 35 A N 0.673 123.403 122.820 -0.151 0.000 1.972 35 A HA -0.122 4.198 4.320 0.000 0.000 0.219 35 A C 2.467 180.031 177.584 -0.034 0.000 1.169 35 A CA 1.676 53.679 52.037 -0.056 0.000 0.635 35 A CB -0.744 18.258 19.000 0.003 0.000 0.810 35 A HN 0.425 nan 8.150 nan 0.000 0.446 36 A N -0.892 121.861 122.820 -0.112 0.000 2.067 36 A HA 0.079 4.399 4.320 0.000 0.000 0.219 36 A C 1.838 179.404 177.584 -0.030 0.000 1.158 36 A CA 1.124 53.126 52.037 -0.058 0.000 0.661 36 A CB -0.300 18.642 19.000 -0.096 0.000 0.801 36 A HN 0.376 nan 8.150 nan 0.000 0.452 37 L N -1.025 120.174 121.223 -0.039 0.000 2.395 37 L HA 0.145 4.485 4.340 0.000 0.000 0.218 37 L C 1.156 178.018 176.870 -0.013 0.000 1.130 37 L CA 1.044 55.867 54.840 -0.028 0.000 0.826 37 L CB -1.015 41.021 42.059 -0.037 0.000 0.941 37 L HN 0.454 nan 8.230 nan 0.000 0.451 38 M N -1.482 118.117 119.600 -0.001 0.000 2.679 38 M HA 0.223 4.703 4.480 0.000 0.000 0.287 38 M C -0.067 176.247 176.300 0.024 0.000 1.202 38 M CA -0.650 54.656 55.300 0.011 0.000 0.911 38 M CB 0.873 33.483 32.600 0.017 0.000 1.556 38 M HN -0.127 nan 8.290 nan 0.000 0.511 39 D N 0.956 121.371 120.400 0.024 0.000 2.264 39 D HA 0.157 4.797 4.640 0.000 0.000 0.249 39 D C -0.471 175.854 176.300 0.042 0.000 1.070 39 D CA -0.020 53.996 54.000 0.028 0.000 0.912 39 D CB 0.907 41.717 40.800 0.017 0.000 1.193 39 D HN 0.468 nan 8.370 nan 0.000 0.427 40 K N 0.075 120.501 120.400 0.043 0.000 3.278 40 K HA -0.136 4.184 4.320 0.000 0.000 0.270 40 K C -2.355 174.291 176.600 0.077 0.000 0.955 40 K CA 0.052 56.367 56.287 0.047 0.000 0.723 40 K CB -1.152 31.365 32.500 0.028 0.000 1.382 40 K HN 0.338 nan 8.250 nan 0.000 0.461 41 P HA 0.204 nan 4.420 nan 0.000 0.281 41 P C -0.537 176.898 177.300 0.226 0.000 1.252 41 P CA -0.191 63.057 63.100 0.246 0.000 0.778 41 P CB 1.634 33.516 31.700 0.304 0.000 0.895 42 V N 3.505 123.483 119.914 0.106 0.000 2.888 42 V HA 0.341 4.461 4.120 0.000 0.000 0.309 42 V C -0.252 175.393 176.094 -0.750 0.000 1.114 42 V CA -1.109 61.022 62.300 -0.281 0.000 0.940 42 V CB 2.552 34.276 31.823 -0.164 0.000 1.021 42 V HN 0.517 nan 8.190 nan 0.000 0.426 43 K N 4.581 124.160 120.400 -1.369 0.000 2.326 43 K HA 0.429 4.749 4.320 0.000 0.000 0.275 43 K C 0.020 176.249 176.600 -0.618 0.000 1.018 43 K CA 0.196 55.568 56.287 -1.524 0.000 0.962 43 K CB 1.110 32.846 32.500 -1.273 0.000 0.953 43 K HN 0.671 nan 8.250 nan 0.000 0.475 44 L N 1.909 122.894 121.223 -0.397 0.000 2.519 44 L HA 0.447 4.787 4.340 0.000 0.000 0.194 44 L C 0.126 176.944 176.870 -0.087 0.000 1.072 44 L CA 0.131 54.872 54.840 -0.165 0.000 0.845 44 L CB 0.466 42.488 42.059 -0.063 0.000 1.138 44 L HN 0.804 nan 8.230 nan 0.000 0.487 45 A N -1.028 121.770 122.820 -0.037 0.000 2.604 45 A HA 0.634 4.954 4.320 0.000 0.000 0.295 45 A C -1.207 176.383 177.584 0.011 0.000 1.067 45 A CA -0.265 51.781 52.037 0.014 0.000 0.683 45 A CB 1.833 20.936 19.000 0.171 0.000 1.281 45 A HN -0.116 nan 8.150 nan 0.000 0.407 46 S N 0.391 115.990 115.700 -0.168 0.000 2.776 46 S HA 0.677 5.147 4.470 0.000 0.000 0.284 46 S C -1.642 172.730 174.600 -0.380 0.000 1.160 46 S CA -0.283 57.844 58.200 -0.122 0.000 1.051 46 S CB 0.223 63.388 63.200 -0.059 0.000 1.037 46 S HN 0.762 nan 8.310 nan 0.000 0.485 47 H N 2.757 121.927 119.070 0.167 0.000 2.934 47 H HA 0.599 5.155 4.556 0.000 0.000 0.340 47 H C 0.398 175.845 175.328 0.198 0.000 1.008 47 H CA -0.679 55.476 56.048 0.178 0.000 1.317 47 H CB 1.217 31.104 29.762 0.209 0.000 1.670 47 H HN 0.734 nan 8.280 nan 0.000 0.516 48 R N 0.724 121.343 120.500 0.198 0.000 3.853 48 R HA -0.231 4.109 4.340 0.000 0.000 0.440 48 R C 0.939 177.181 176.300 -0.098 0.000 0.241 48 R CA 1.761 57.891 56.100 0.050 0.000 1.395 48 R CB -0.700 29.645 30.300 0.075 0.000 0.984 48 R HN 0.835 nan 8.270 nan 0.000 0.570 49 E N 2.087 122.058 120.200 -0.382 0.000 2.476 49 E HA 0.025 4.375 4.350 0.000 0.000 0.191 49 E C -0.159 176.185 176.600 -0.426 0.000 1.064 49 E CA 0.568 56.709 56.400 -0.432 0.000 0.866 49 E CB 0.113 29.510 29.700 -0.506 0.000 0.952 49 E HN 0.357 nan 8.360 nan 0.000 0.492 50 F N 1.651 121.659 119.950 0.096 0.000 2.303 50 F HA 0.306 4.833 4.527 0.000 0.000 0.368 50 F C 0.150 176.025 175.800 0.125 0.000 1.105 50 F CA -0.689 57.380 58.000 0.115 0.000 1.153 50 F CB 1.495 40.582 39.000 0.144 0.000 1.362 50 F HN -0.310 nan 8.300 nan 0.000 0.511 51 T N 1.954 116.658 114.554 0.250 0.000 2.758 51 T HA 0.393 4.743 4.350 0.000 0.000 0.285 51 T C -0.043 174.824 174.700 0.278 0.000 0.981 51 T CA -0.493 61.745 62.100 0.231 0.000 0.965 51 T CB 1.149 70.130 68.868 0.188 0.000 0.927 51 T HN 0.374 nan 8.240 nan 0.000 0.448 52 T N 3.591 118.312 114.554 0.279 0.000 2.797 52 T HA 0.524 4.874 4.350 0.000 0.000 0.279 52 T C -1.067 173.825 174.700 0.320 0.000 0.991 52 T CA -0.593 61.666 62.100 0.266 0.000 0.979 52 T CB 0.756 69.728 68.868 0.174 0.000 0.943 52 T HN 0.452 nan 8.240 nan 0.000 0.444 53 W N 1.666 122.988 121.300 0.037 0.000 2.864 53 W HA 0.652 5.312 4.660 0.000 0.000 0.343 53 W C 0.093 176.621 176.519 0.015 0.000 1.109 53 W CA -1.081 56.277 57.345 0.022 0.000 1.192 53 W CB 1.407 30.877 29.460 0.017 0.000 1.426 53 W HN 0.383 nan 8.180 nan 0.000 0.529 54 R N 1.636 122.244 120.500 0.179 0.000 2.637 54 R HA 0.881 5.221 4.340 0.000 0.000 0.291 54 R C -0.679 175.701 176.300 0.135 0.000 0.963 54 R CA -0.388 55.779 56.100 0.113 0.000 0.901 54 R CB 1.541 31.862 30.300 0.035 0.000 1.160 54 R HN 0.637 nan 8.270 nan 0.000 0.457 55 A N 2.419 125.299 122.820 0.101 0.000 2.524 55 A HA 0.508 4.828 4.320 0.000 0.000 0.289 55 A C -1.546 176.065 177.584 0.045 0.000 1.248 55 A CA -0.672 51.418 52.037 0.087 0.000 0.712 55 A CB 1.819 20.878 19.000 0.099 0.000 1.312 55 A HN 0.708 nan 8.150 nan 0.000 0.441 56 E N -0.391 119.830 120.200 0.035 0.000 2.234 56 E HA 0.568 4.918 4.350 0.000 0.000 0.266 56 E C -2.247 174.360 176.600 0.011 0.000 0.877 56 E CA -0.582 55.829 56.400 0.018 0.000 0.758 56 E CB 1.800 31.509 29.700 0.015 0.000 1.170 56 E HN 0.406 nan 8.360 nan 0.000 0.415 57 L N 4.472 125.697 121.223 0.003 0.000 2.404 57 L HA 0.316 4.656 4.340 0.000 0.000 0.272 57 L C -1.034 175.833 176.870 -0.006 0.000 0.980 57 L CA -0.050 54.788 54.840 -0.003 0.000 0.836 57 L CB 1.351 43.406 42.059 -0.007 0.000 1.238 57 L HN 0.649 nan 8.230 nan 0.000 0.408 58 D N 4.205 124.602 120.400 -0.006 0.000 2.751 58 D HA -0.204 4.436 4.640 0.000 0.000 0.233 58 D C 1.147 177.443 176.300 -0.006 0.000 1.149 58 D CA 1.552 55.548 54.000 -0.007 0.000 0.682 58 D CB -0.965 39.830 40.800 -0.009 0.000 1.068 58 D HN 1.165 nan 8.370 nan 0.000 0.429 59 G N -0.970 107.828 108.800 -0.003 0.000 2.179 59 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 59 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 59 G C 0.156 175.053 174.900 -0.005 0.000 0.977 59 G CA 0.574 45.672 45.100 -0.003 0.000 0.641 59 G HN 0.399 nan 8.290 nan 0.000 0.533 60 K N 1.313 121.710 120.400 -0.006 0.000 2.274 60 K HA 0.435 4.755 4.320 0.000 0.000 0.262 60 K C -2.713 173.882 176.600 -0.008 0.000 0.961 60 K CA -1.945 54.337 56.287 -0.009 0.000 0.833 60 K CB 2.764 35.256 32.500 -0.013 0.000 1.102 60 K HN 0.080 nan 8.250 nan 0.000 0.436 61 P HA 0.074 nan 4.420 nan 0.000 0.267 61 P C -0.449 176.845 177.300 -0.010 0.000 1.205 61 P CA -0.192 62.905 63.100 -0.005 0.000 0.765 61 P CB 0.721 32.417 31.700 -0.007 0.000 0.828 62 V N 4.870 124.784 119.914 -0.000 0.000 2.823 62 V HA 0.407 4.527 4.120 0.000 0.000 0.312 62 V C 0.273 176.376 176.094 0.014 0.000 1.072 62 V CA -0.846 61.450 62.300 -0.007 0.000 0.937 62 V CB 2.526 34.345 31.823 -0.006 0.000 1.013 62 V HN 0.403 nan 8.190 nan 0.000 0.430 63 I N 3.276 123.847 120.570 0.001 0.000 2.460 63 I HA 0.528 4.698 4.170 0.000 0.000 0.298 63 I C -0.397 175.751 176.117 0.052 0.000 0.989 63 I CA -0.522 60.798 61.300 0.034 0.000 1.173 63 I CB 2.012 40.018 38.000 0.010 0.000 1.338 63 I HN 0.291 nan 8.210 nan 0.000 0.456 64 V N 5.215 125.193 119.914 0.106 0.000 2.444 64 V HA 0.416 4.536 4.120 0.000 0.000 0.294 64 V C -0.448 175.735 176.094 0.147 0.000 1.022 64 V CA -0.524 61.838 62.300 0.104 0.000 0.850 64 V CB 1.990 33.861 31.823 0.079 0.000 0.992 64 V HN 0.882 nan 8.190 nan 0.000 0.426 65 C N 5.140 124.523 119.300 0.138 0.000 2.446 65 C HA 0.682 5.142 4.460 0.000 0.000 0.329 65 C C 0.559 175.656 174.990 0.179 0.000 1.166 65 C CA -0.424 58.700 59.018 0.178 0.000 1.341 65 C CB 0.922 28.771 27.740 0.181 0.000 1.970 65 C HN 1.048 nan 8.230 nan 0.000 0.452 66 S N 3.544 119.355 115.700 0.185 0.000 2.564 66 S HA 0.328 4.798 4.470 0.000 0.000 0.278 66 S C 0.981 175.719 174.600 0.230 0.000 1.333 66 S CA 0.405 58.694 58.200 0.149 0.000 1.048 66 S CB 1.311 64.563 63.200 0.087 0.000 0.900 66 S HN 1.004 nan 8.310 nan 0.000 0.505 67 T N -0.703 113.946 114.554 0.157 0.000 3.023 67 T HA 0.519 4.869 4.350 0.000 0.000 0.249 67 T C 1.211 175.943 174.700 0.054 0.000 1.050 67 T CA 0.293 62.512 62.100 0.198 0.000 1.088 67 T CB -0.936 68.006 68.868 0.124 0.000 0.946 67 T HN 1.949 nan 8.240 nan 0.000 0.480 68 G N 1.399 110.176 108.800 -0.039 0.000 2.796 68 G HA2 -0.097 3.863 3.960 0.000 0.000 0.571 68 G HA3 -0.097 3.863 3.960 0.000 0.000 0.571 68 G C -0.628 174.245 174.900 -0.044 0.000 1.370 68 G CA -0.572 44.468 45.100 -0.100 0.000 0.856 68 G HN 0.636 nan 8.290 nan 0.000 0.538 69 I N 2.130 122.669 120.570 -0.052 0.000 2.471 69 I HA 0.499 4.669 4.170 0.000 0.000 0.286 69 I C 1.158 177.266 176.117 -0.015 0.000 1.079 69 I CA 1.323 62.606 61.300 -0.027 0.000 1.398 69 I CB 0.592 38.571 38.000 -0.036 0.000 1.403 69 I HN 2.016 nan 8.210 nan 0.000 0.530 70 G N 3.918 112.719 108.800 0.001 0.000 2.629 70 G HA2 -0.075 3.885 3.960 0.000 0.000 0.686 70 G HA3 -0.075 3.885 3.960 0.000 0.000 0.686 70 G C 0.534 175.439 174.900 0.007 0.000 1.232 70 G CA -0.489 44.614 45.100 0.004 0.000 0.803 70 G HN 0.927 nan 8.290 nan 0.000 0.638 71 G N 0.498 109.300 108.800 0.004 0.000 2.440 71 G HA2 0.034 3.994 3.960 0.000 0.000 0.218 71 G HA3 0.034 3.994 3.960 0.000 0.000 0.218 71 G C 0.156 175.061 174.900 0.009 0.000 1.154 71 G CA 2.192 47.293 45.100 0.002 0.000 0.767 71 G HN 0.698 nan 8.290 nan 0.000 0.552 72 P HA -0.135 nan 4.420 nan 0.000 0.213 72 P C 2.473 179.802 177.300 0.049 0.000 1.170 72 P CA 2.505 65.608 63.100 0.005 0.000 0.902 72 P CB -0.270 31.425 31.700 -0.008 0.000 0.789 73 S N -2.139 113.605 115.700 0.073 0.000 2.406 73 S HA -0.106 4.364 4.470 0.000 0.000 0.228 73 S C 1.945 176.693 174.600 0.248 0.000 1.020 73 S CA 1.673 59.992 58.200 0.198 0.000 0.965 73 S CB -1.948 61.307 63.200 0.091 0.000 0.798 73 S HN 0.085 nan 8.310 nan 0.000 0.488 74 T N 3.172 117.798 114.554 0.120 0.000 2.684 74 T HA -0.143 4.207 4.350 0.000 0.000 0.267 74 T C 2.342 177.044 174.700 0.003 0.000 1.036 74 T CA 2.023 64.163 62.100 0.067 0.000 1.148 74 T CB -0.790 68.082 68.868 0.008 0.000 0.863 74 T HN 0.800 nan 8.240 nan 0.000 0.436 75 S N 1.191 116.896 115.700 0.008 0.000 2.399 75 S HA -0.038 4.432 4.470 0.000 0.000 0.231 75 S C 2.084 176.693 174.600 0.014 0.000 1.022 75 S CA 0.816 59.021 58.200 0.009 0.000 0.983 75 S CB -0.766 62.535 63.200 0.167 0.000 0.803 75 S HN 0.513 nan 8.310 nan 0.000 0.480 76 I N 2.220 122.789 120.570 -0.001 0.000 2.163 76 I HA -0.123 4.047 4.170 0.000 0.000 0.240 76 I C 3.138 179.149 176.117 -0.177 0.000 1.081 76 I CA 1.163 62.403 61.300 -0.101 0.000 1.353 76 I CB -0.745 37.115 38.000 -0.233 0.000 1.054 76 I HN 0.436 nan 8.210 nan 0.000 0.407 77 A N 0.459 123.174 122.820 -0.176 0.000 1.883 77 A HA -0.161 4.159 4.320 0.000 0.000 0.217 77 A C 2.414 179.973 177.584 -0.042 0.000 1.186 77 A CA 1.946 53.894 52.037 -0.149 0.000 0.624 77 A CB -1.005 18.039 19.000 0.074 0.000 0.822 77 A HN 0.247 nan 8.150 nan 0.000 0.444 78 V N 0.115 119.963 119.914 -0.111 0.000 2.358 78 V HA -0.219 3.901 4.120 0.000 0.000 0.246 78 V C 2.611 178.619 176.094 -0.143 0.000 1.047 78 V CA 2.365 64.487 62.300 -0.297 0.000 1.035 78 V CB -0.761 30.663 31.823 -0.666 0.000 0.658 78 V HN 0.745 nan 8.190 nan 0.000 0.452 79 E N 1.067 121.210 120.200 -0.094 0.000 2.058 79 E HA -0.249 4.101 4.350 0.000 0.000 0.194 79 E C 2.085 178.702 176.600 0.028 0.000 0.997 79 E CA 2.007 58.403 56.400 -0.005 0.000 0.801 79 E CB -0.310 29.424 29.700 0.056 0.000 0.746 79 E HN 0.674 nan 8.360 nan 0.000 0.450 80 E N -0.287 119.918 120.200 0.009 0.000 2.152 80 E HA -0.083 4.267 4.350 0.000 0.000 0.192 80 E C 2.243 178.863 176.600 0.034 0.000 0.983 80 E CA 0.772 57.174 56.400 0.002 0.000 0.818 80 E CB -0.078 29.602 29.700 -0.033 0.000 0.758 80 E HN 0.301 nan 8.360 nan 0.000 0.467 81 L N 0.529 121.810 121.223 0.097 0.000 2.093 81 L HA -0.130 4.210 4.340 0.000 0.000 0.208 81 L C 2.531 179.507 176.870 0.176 0.000 1.085 81 L CA 0.866 55.801 54.840 0.159 0.000 0.755 81 L CB -0.322 41.918 42.059 0.302 0.000 0.904 81 L HN 0.131 nan 8.230 nan 0.000 0.435 82 A N -0.660 122.313 122.820 0.255 0.000 1.933 82 A HA -0.245 4.075 4.320 0.000 0.000 0.218 82 A C 2.200 179.836 177.584 0.086 0.000 1.175 82 A CA 1.421 53.580 52.037 0.202 0.000 0.628 82 A CB -0.413 18.700 19.000 0.189 0.000 0.814 82 A HN 0.461 nan 8.150 nan 0.000 0.444 83 Q N -0.730 119.102 119.800 0.054 0.000 2.170 83 Q HA -0.051 4.289 4.340 0.000 0.000 0.203 83 Q C 1.653 177.653 176.000 -0.000 0.000 0.976 83 Q CA 1.208 57.018 55.803 0.012 0.000 0.858 83 Q CB -0.226 28.502 28.738 -0.017 0.000 0.907 83 Q HN 0.685 nan 8.270 nan 0.000 0.433 84 L N -1.530 119.697 121.223 0.007 0.000 2.558 84 L HA 0.128 4.468 4.340 0.000 0.000 0.225 84 L C 1.172 178.037 176.870 -0.008 0.000 1.128 84 L CA 0.564 55.400 54.840 -0.006 0.000 0.868 84 L CB 0.373 42.429 42.059 -0.004 0.000 1.006 84 L HN 0.387 nan 8.230 nan 0.000 0.454 85 G N -0.555 108.244 108.800 -0.001 0.000 2.205 85 G HA2 -0.155 3.805 3.960 0.000 0.000 0.180 85 G HA3 -0.155 3.805 3.960 0.000 0.000 0.180 85 G C 0.167 175.043 174.900 -0.040 0.000 1.004 85 G CA -0.757 44.334 45.100 -0.014 0.000 0.670 85 G HN 0.033 nan 8.290 nan 0.000 0.496 86 I N 1.225 121.759 120.570 -0.060 0.000 2.496 86 I HA 0.353 4.523 4.170 0.000 0.000 0.285 86 I C 1.267 177.285 176.117 -0.166 0.000 1.080 86 I CA 0.076 61.249 61.300 -0.211 0.000 1.404 86 I CB 1.128 38.875 38.000 -0.422 0.000 1.403 86 I HN 0.054 nan 8.210 nan 0.000 0.539 87 R N 2.961 123.343 120.500 -0.197 0.000 2.369 87 R HA 0.177 4.517 4.340 0.000 0.000 0.210 87 R C -0.044 176.221 176.300 -0.059 0.000 0.881 87 R CA 0.344 56.413 56.100 -0.051 0.000 1.031 87 R CB 0.346 30.635 30.300 -0.019 0.000 1.184 87 R HN 0.513 nan 8.270 nan 0.000 0.581 88 T N 1.449 115.860 114.554 -0.239 0.000 2.786 88 T HA 0.558 4.908 4.350 0.000 0.000 0.283 88 T C -0.862 173.638 174.700 -0.334 0.000 0.992 88 T CA -0.266 61.745 62.100 -0.148 0.000 0.954 88 T CB 1.076 69.890 68.868 -0.091 0.000 0.934 88 T HN -0.166 nan 8.240 nan 0.000 0.440 89 F N 2.823 122.770 119.950 -0.005 0.000 2.427 89 F HA 0.526 5.053 4.527 0.000 0.000 0.348 89 F C -0.173 175.624 175.800 -0.005 0.000 1.125 89 F CA -1.015 56.982 58.000 -0.005 0.000 0.989 89 F CB 1.240 40.232 39.000 -0.013 0.000 1.165 89 F HN 0.234 nan 8.300 nan 0.000 0.442 90 L N 4.586 125.887 121.223 0.130 0.000 2.294 90 L HA 0.507 4.847 4.340 0.000 0.000 0.283 90 L C -0.022 176.897 176.870 0.083 0.000 1.015 90 L CA -0.634 54.254 54.840 0.081 0.000 0.831 90 L CB 1.609 43.687 42.059 0.030 0.000 1.217 90 L HN 0.566 nan 8.230 nan 0.000 0.420 91 R N 4.223 124.767 120.500 0.073 0.000 2.265 91 R HA 0.463 4.803 4.340 0.000 0.000 0.314 91 R C -0.911 175.410 176.300 0.036 0.000 1.053 91 R CA -0.434 55.700 56.100 0.057 0.000 0.931 91 R CB 1.180 31.508 30.300 0.046 0.000 1.024 91 R HN 0.494 nan 8.270 nan 0.000 0.457 92 I N 4.385 124.973 120.570 0.031 0.000 2.389 92 I HA 0.538 4.708 4.170 0.000 0.000 0.288 92 I C -0.689 175.440 176.117 0.019 0.000 0.999 92 I CA -0.035 61.278 61.300 0.021 0.000 1.129 92 I CB 1.331 39.339 38.000 0.013 0.000 1.288 92 I HN 0.852 nan 8.210 nan 0.000 0.444 93 G N 4.814 113.626 108.800 0.019 0.000 2.949 93 G HA2 0.673 4.633 3.960 0.000 0.000 0.285 93 G HA3 0.673 4.633 3.960 0.000 0.000 0.285 93 G C -0.900 174.013 174.900 0.021 0.000 1.395 93 G CA -0.397 44.715 45.100 0.020 0.000 0.901 93 G HN 0.600 nan 8.290 nan 0.000 0.519 94 T N -2.795 111.774 114.554 0.025 0.000 2.945 94 T HA 0.755 5.105 4.350 0.000 0.000 0.286 94 T C -0.308 174.415 174.700 0.038 0.000 1.025 94 T CA -0.653 61.465 62.100 0.030 0.000 1.039 94 T CB 2.040 70.926 68.868 0.031 0.000 1.068 94 T HN 0.835 nan 8.240 nan 0.000 0.497 95 T N -0.594 113.982 114.554 0.036 0.000 2.840 95 T HA 0.625 4.975 4.350 0.000 0.000 0.317 95 T C -0.705 174.012 174.700 0.028 0.000 1.401 95 T CA -0.459 61.662 62.100 0.035 0.000 1.028 95 T CB 1.312 70.191 68.868 0.018 0.000 1.317 95 T HN 1.155 nan 8.240 nan 0.000 0.495 96 G N 1.666 110.484 108.800 0.029 0.000 2.384 96 G HA2 0.648 4.608 3.960 0.000 0.000 0.316 96 G HA3 0.648 4.608 3.960 0.000 0.000 0.316 96 G C -0.012 174.895 174.900 0.011 0.000 1.160 96 G CA -0.190 44.922 45.100 0.020 0.000 0.936 96 G HN 0.968 nan 8.290 nan 0.000 0.455 97 A N 2.203 125.007 122.820 -0.026 0.000 2.371 97 A HA 0.564 4.884 4.320 0.000 0.000 0.257 97 A C 1.059 178.604 177.584 -0.065 0.000 1.089 97 A CA -0.451 51.539 52.037 -0.078 0.000 0.794 97 A CB 0.281 19.209 19.000 -0.121 0.000 1.029 97 A HN 1.246 nan 8.150 nan 0.000 0.488 98 I N -2.081 118.427 120.570 -0.103 0.000 4.154 98 I HA 0.241 4.411 4.170 0.000 0.000 0.334 98 I C -0.115 175.954 176.117 -0.080 0.000 1.371 98 I CA -0.318 60.944 61.300 -0.063 0.000 1.110 98 I CB 0.198 38.158 38.000 -0.066 0.000 1.085 98 I HN 0.326 nan 8.210 nan 0.000 0.398 99 Q N 2.110 121.814 119.800 -0.161 0.000 2.256 99 Q HA 0.370 4.710 4.340 0.000 0.000 0.257 99 Q C -1.923 173.949 176.000 -0.215 0.000 0.936 99 Q CA -1.921 53.768 55.803 -0.190 0.000 0.903 99 Q CB 1.855 30.382 28.738 -0.352 0.000 1.263 99 Q HN -0.015 nan 8.270 nan 0.000 0.440 100 P HA -0.157 nan 4.420 nan 0.000 0.220 100 P C 0.692 177.969 177.300 -0.038 0.000 1.148 100 P CA 1.469 64.548 63.100 -0.035 0.000 0.803 100 P CB 0.116 31.834 31.700 0.031 0.000 0.782 101 H N -2.368 116.669 119.070 -0.055 0.000 2.548 101 H HA 0.198 4.754 4.556 0.000 0.000 0.268 101 H C 0.548 175.827 175.328 -0.082 0.000 0.975 101 H CA -0.122 55.900 56.048 -0.043 0.000 1.195 101 H CB -0.953 28.796 29.762 -0.022 0.000 1.397 101 H HN 0.051 nan 8.280 nan 0.000 0.572 102 I N 2.713 122.948 120.570 -0.558 0.000 2.325 102 I HA 0.102 4.272 4.170 0.000 0.000 0.291 102 I C -0.272 175.748 176.117 -0.163 0.000 1.019 102 I CA -0.584 60.439 61.300 -0.462 0.000 1.302 102 I CB 0.681 38.281 38.000 -0.667 0.000 1.401 102 I HN 0.301 nan 8.210 nan 0.000 0.485 103 N N 5.113 123.797 118.700 -0.027 0.000 2.476 103 N HA 0.312 5.052 4.740 0.000 0.000 0.275 103 N C -0.462 175.042 175.510 -0.010 0.000 1.190 103 N CA -0.610 52.435 53.050 -0.008 0.000 0.977 103 N CB 1.659 40.159 38.487 0.022 0.000 1.200 103 N HN 0.162 nan 8.380 nan 0.000 0.515 104 V N 0.711 120.616 119.914 -0.014 0.000 2.540 104 V HA 0.263 4.383 4.120 0.000 0.000 0.297 104 V C 1.481 177.560 176.094 -0.024 0.000 1.024 104 V CA 1.269 63.560 62.300 -0.015 0.000 1.105 104 V CB 0.058 31.874 31.823 -0.012 0.000 0.938 104 V HN 1.061 nan 8.190 nan 0.000 0.482 105 G N 3.821 112.603 108.800 -0.031 0.000 2.238 105 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 105 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 105 G C -0.059 174.800 174.900 -0.068 0.000 0.996 105 G CA -0.060 44.997 45.100 -0.071 0.000 0.632 105 G HN 0.656 nan 8.290 nan 0.000 0.503 106 D N 0.618 121.015 120.400 -0.004 0.000 2.362 106 D HA 0.472 5.112 4.640 0.000 0.000 0.242 106 D C 0.938 177.273 176.300 0.059 0.000 1.132 106 D CA 0.656 54.685 54.000 0.048 0.000 0.907 106 D CB 1.750 42.650 40.800 0.167 0.000 1.195 106 D HN 0.940 nan 8.370 nan 0.000 0.429 107 V N -0.786 119.171 119.914 0.071 0.000 2.547 107 V HA 0.636 4.756 4.120 0.000 0.000 0.299 107 V C -0.408 175.737 176.094 0.085 0.000 1.040 107 V CA -0.862 61.480 62.300 0.071 0.000 0.913 107 V CB 1.267 33.133 31.823 0.073 0.000 0.992 107 V HN 0.313 nan 8.190 nan 0.000 0.449 108 L N 4.551 125.816 121.223 0.069 0.000 2.356 108 L HA 0.692 5.032 4.340 0.000 0.000 0.277 108 L C -0.681 176.213 176.870 0.040 0.000 0.996 108 L CA -0.835 54.047 54.840 0.071 0.000 0.822 108 L CB 2.031 44.121 42.059 0.051 0.000 1.256 108 L HN 0.495 nan 8.230 nan 0.000 0.413 109 V N 1.448 121.384 119.914 0.037 0.000 2.394 109 V HA 0.324 4.444 4.120 0.000 0.000 0.282 109 V C 0.304 176.408 176.094 0.017 0.000 1.031 109 V CA -0.373 61.938 62.300 0.019 0.000 0.881 109 V CB 1.632 33.459 31.823 0.007 0.000 0.982 109 V HN 0.742 nan 8.190 nan 0.000 0.451 110 T N 3.488 118.047 114.554 0.009 0.000 2.743 110 T HA 0.203 4.553 4.350 0.000 0.000 0.293 110 T C 1.346 176.051 174.700 0.007 0.000 0.945 110 T CA 0.181 62.282 62.100 0.003 0.000 1.030 110 T CB 1.191 70.056 68.868 -0.006 0.000 0.912 110 T HN 0.980 nan 8.240 nan 0.000 0.483 111 T N 1.007 115.568 114.554 0.011 0.000 2.851 111 T HA 0.430 4.780 4.350 0.000 0.000 0.262 111 T C 0.768 175.476 174.700 0.014 0.000 1.043 111 T CA 0.334 62.447 62.100 0.022 0.000 1.140 111 T CB 0.135 69.021 68.868 0.030 0.000 0.872 111 T HN 0.741 nan 8.240 nan 0.000 0.446 112 A N -0.103 122.715 122.820 -0.003 0.000 2.601 112 A HA 0.681 5.001 4.320 0.000 0.000 0.291 112 A C -1.058 176.505 177.584 -0.035 0.000 1.075 112 A CA -0.845 51.184 52.037 -0.013 0.000 0.671 112 A CB 1.323 20.313 19.000 -0.017 0.000 1.277 112 A HN 0.211 nan 8.150 nan 0.000 0.417 113 S N -0.277 115.400 115.700 -0.039 0.000 2.513 113 S HA 0.584 5.054 4.470 0.000 0.000 0.299 113 S C -0.403 174.140 174.600 -0.094 0.000 1.087 113 S CA -0.540 57.618 58.200 -0.070 0.000 1.012 113 S CB 1.684 64.855 63.200 -0.048 0.000 1.044 113 S HN 0.878 nan 8.310 nan 0.000 0.485 114 V N 3.412 123.217 119.914 -0.182 0.000 2.521 114 V HA 0.167 4.287 4.120 0.000 0.000 0.286 114 V C 0.592 176.600 176.094 -0.144 0.000 1.034 114 V CA 0.037 62.189 62.300 -0.247 0.000 1.045 114 V CB -0.098 31.365 31.823 -0.599 0.000 0.974 114 V HN 0.696 nan 8.190 nan 0.000 0.480 115 R N 5.487 125.958 120.500 -0.048 0.000 2.608 115 R HA 0.326 4.666 4.340 0.000 0.000 0.277 115 R C -0.016 176.333 176.300 0.083 0.000 1.341 115 R CA -0.133 55.984 56.100 0.028 0.000 1.199 115 R CB 0.067 30.408 30.300 0.068 0.000 1.156 115 R HN 0.667 nan 8.270 nan 0.000 0.558 116 L N 2.372 123.651 121.223 0.095 0.000 2.912 116 L HA 0.159 4.499 4.340 0.000 0.000 0.240 116 L C 0.165 177.138 176.870 0.171 0.000 1.262 116 L CA -0.279 54.694 54.840 0.221 0.000 1.058 116 L CB -0.676 41.566 42.059 0.305 0.000 1.383 116 L HN 0.513 nan 8.230 nan 0.000 0.512 117 D N -1.348 119.123 120.400 0.119 0.000 2.497 117 D HA 0.310 4.950 4.640 0.000 0.000 0.243 117 D C 0.698 177.051 176.300 0.088 0.000 1.039 117 D CA -0.409 53.642 54.000 0.084 0.000 1.052 117 D CB 2.013 42.845 40.800 0.053 0.000 1.344 117 D HN -0.059 nan 8.370 nan 0.000 0.553 118 G N -0.851 107.981 108.800 0.054 0.000 2.673 118 G HA2 0.203 4.163 3.960 0.000 0.000 0.208 118 G HA3 0.203 4.163 3.960 0.000 0.000 0.208 118 G C 1.311 176.206 174.900 -0.009 0.000 1.128 118 G CA 0.602 45.733 45.100 0.053 0.000 0.805 118 G HN 0.619 nan 8.290 nan 0.000 0.526 119 A N 1.753 124.520 122.820 -0.088 0.000 1.972 119 A HA -0.017 4.303 4.320 0.000 0.000 0.219 119 A C 2.683 180.345 177.584 0.130 0.000 1.169 119 A CA 2.407 54.348 52.037 -0.160 0.000 0.635 119 A CB -0.689 18.279 19.000 -0.054 0.000 0.810 119 A HN 0.707 nan 8.150 nan 0.000 0.446 120 S N 0.301 116.096 115.700 0.160 0.000 2.383 120 S HA -0.138 4.332 4.470 0.000 0.000 0.229 120 S C 1.748 176.502 174.600 0.256 0.000 1.030 120 S CA 1.526 59.862 58.200 0.225 0.000 1.002 120 S CB -0.791 62.492 63.200 0.137 0.000 0.829 120 S HN 0.456 nan 8.310 nan 0.000 0.467 121 L N 0.822 122.176 121.223 0.219 0.000 2.362 121 L HA -0.027 4.313 4.340 0.000 0.000 0.219 121 L C 2.392 179.365 176.870 0.170 0.000 1.134 121 L CA 1.173 56.128 54.840 0.192 0.000 0.807 121 L CB -0.740 41.428 42.059 0.183 0.000 0.927 121 L HN 0.502 nan 8.230 nan 0.000 0.447 122 H N -1.802 117.229 119.070 -0.065 0.000 2.556 122 H HA 0.010 4.566 4.556 0.000 0.000 0.268 122 H C 1.276 176.262 175.328 -0.570 0.000 0.996 122 H CA 0.584 56.444 56.048 -0.314 0.000 1.157 122 H CB 0.381 29.893 29.762 -0.417 0.000 1.355 122 H HN 0.357 nan 8.280 nan 0.000 0.597 123 F N -0.358 119.621 119.950 0.047 0.000 2.699 123 F HA 0.426 4.953 4.527 0.000 0.000 0.295 123 F C 0.846 176.562 175.800 -0.140 0.000 1.052 123 F CA -0.032 57.938 58.000 -0.051 0.000 1.239 123 F CB 1.020 39.978 39.000 -0.070 0.000 1.018 123 F HN -0.045 nan 8.300 nan 0.000 0.627 124 A N 0.470 123.316 122.820 0.043 0.000 2.574 124 A HA 0.635 4.955 4.320 0.000 0.000 0.297 124 A C -2.796 174.810 177.584 0.036 0.000 1.062 124 A CA -1.481 50.503 52.037 -0.088 0.000 0.686 124 A CB 0.707 19.461 19.000 -0.410 0.000 1.285 124 A HN -0.179 nan 8.150 nan 0.000 0.403 125 P HA 0.101 nan 4.420 nan 0.000 0.270 125 P C 0.912 178.295 177.300 0.139 0.000 1.223 125 P CA -0.294 62.857 63.100 0.085 0.000 0.785 125 P CB 0.664 32.409 31.700 0.075 0.000 0.923 126 L N 1.839 123.132 121.223 0.117 0.000 2.081 126 L HA -0.219 4.121 4.340 0.000 0.000 0.212 126 L C 2.314 179.264 176.870 0.135 0.000 1.080 126 L CA 1.944 56.858 54.840 0.124 0.000 0.754 126 L CB -1.260 40.858 42.059 0.100 0.000 0.893 126 L HN 0.476 nan 8.230 nan 0.000 0.433 127 E N -1.045 119.232 120.200 0.128 0.000 2.265 127 E HA -0.264 4.086 4.350 0.000 0.000 0.196 127 E C 0.848 177.523 176.600 0.125 0.000 0.996 127 E CA 0.220 56.684 56.400 0.108 0.000 0.832 127 E CB -0.820 28.933 29.700 0.089 0.000 0.756 127 E HN 0.417 nan 8.360 nan 0.000 0.491 128 F N 4.334 124.307 119.950 0.038 0.000 2.495 128 F HA 0.179 4.706 4.527 0.000 0.000 0.365 128 F C -1.964 173.856 175.800 0.032 0.000 1.090 128 F CA -2.516 55.506 58.000 0.037 0.000 1.235 128 F CB 0.634 39.661 39.000 0.045 0.000 1.119 128 F HN -0.150 nan 8.300 nan 0.000 0.562 129 P HA 0.136 nan 4.420 nan 0.000 0.276 129 P C -1.169 176.119 177.300 -0.019 0.000 1.235 129 P CA -0.364 62.629 63.100 -0.179 0.000 0.772 129 P CB 1.183 32.717 31.700 -0.277 0.000 0.871 130 A N 4.119 126.975 122.820 0.060 0.000 3.048 130 A HA 0.237 4.557 4.320 0.000 0.000 0.264 130 A C 0.305 177.910 177.584 0.035 0.000 1.796 130 A CA -0.301 51.787 52.037 0.086 0.000 1.445 130 A CB -0.970 18.065 19.000 0.058 0.000 1.074 130 A HN 0.472 nan 8.150 nan 0.000 0.621 131 V N 1.761 121.693 119.914 0.030 0.000 2.481 131 V HA 0.672 4.792 4.120 0.000 0.000 0.286 131 V C 0.662 176.782 176.094 0.043 0.000 1.042 131 V CA -0.195 62.113 62.300 0.013 0.000 0.928 131 V CB 1.331 33.138 31.823 -0.027 0.000 0.986 131 V HN 0.885 nan 8.190 nan 0.000 0.462 132 A N 4.312 127.157 122.820 0.041 0.000 2.351 132 A HA 0.389 4.709 4.320 0.000 0.000 0.257 132 A C 0.068 177.697 177.584 0.075 0.000 1.087 132 A CA -0.222 51.845 52.037 0.050 0.000 0.798 132 A CB 0.175 19.197 19.000 0.036 0.000 1.033 132 A HN 1.034 nan 8.150 nan 0.000 0.488 133 D N 0.204 120.651 120.400 0.078 0.000 2.424 133 D HA 0.087 4.727 4.640 0.000 0.000 0.244 133 D C 0.681 177.051 176.300 0.117 0.000 1.134 133 D CA 0.050 54.111 54.000 0.103 0.000 0.881 133 D CB 0.150 41.003 40.800 0.088 0.000 1.191 133 D HN 0.408 nan 8.370 nan 0.000 0.445 134 F N 2.865 122.824 119.950 0.015 0.000 2.134 134 F HA -0.095 4.432 4.527 0.000 0.000 0.299 134 F C 1.836 177.642 175.800 0.010 0.000 1.097 134 F CA 1.343 59.348 58.000 0.009 0.000 1.264 134 F CB 0.133 39.136 39.000 0.006 0.000 1.001 134 F HN 0.529 nan 8.300 nan 0.000 0.479 135 E N -0.520 119.660 120.200 -0.035 0.000 2.106 135 E HA -0.216 4.134 4.350 0.000 0.000 0.192 135 E C 2.325 178.842 176.600 -0.139 0.000 0.984 135 E CA 1.443 57.767 56.400 -0.127 0.000 0.806 135 E CB -0.404 29.302 29.700 0.010 0.000 0.750 135 E HN 0.455 nan 8.360 nan 0.000 0.458 136 C N 0.301 119.560 119.300 -0.068 0.000 2.446 136 C HA -0.089 4.371 4.460 0.000 0.000 0.277 136 C C 2.846 177.787 174.990 -0.080 0.000 1.275 136 C CA 1.054 60.043 59.018 -0.049 0.000 1.727 136 C CB -0.872 26.868 27.740 0.001 0.000 2.010 136 C HN 0.502 nan 8.230 nan 0.000 0.486 137 T N 0.581 115.072 114.554 -0.104 0.000 2.746 137 T HA -0.151 4.199 4.350 0.000 0.000 0.267 137 T C 1.809 176.403 174.700 -0.178 0.000 1.039 137 T CA 2.107 64.140 62.100 -0.112 0.000 1.142 137 T CB -0.518 68.301 68.868 -0.082 0.000 0.866 137 T HN 0.586 nan 8.240 nan 0.000 0.444 138 T N 2.148 116.506 114.554 -0.326 0.000 2.684 138 T HA -0.083 4.267 4.350 0.000 0.000 0.267 138 T C 2.408 176.998 174.700 -0.184 0.000 1.036 138 T CA 1.298 63.197 62.100 -0.336 0.000 1.148 138 T CB -0.611 67.935 68.868 -0.536 0.000 0.863 138 T HN 0.441 nan 8.240 nan 0.000 0.436 139 A N 0.895 123.625 122.820 -0.151 0.000 1.933 139 A HA 0.017 4.337 4.320 0.000 0.000 0.218 139 A C 2.314 179.855 177.584 -0.071 0.000 1.175 139 A CA 1.209 53.190 52.037 -0.093 0.000 0.628 139 A CB -0.806 18.150 19.000 -0.073 0.000 0.814 139 A HN 0.473 nan 8.150 nan 0.000 0.444 140 L N -0.838 120.344 121.223 -0.068 0.000 2.056 140 L HA -0.128 4.212 4.340 0.000 0.000 0.207 140 L C 2.528 179.371 176.870 -0.045 0.000 1.078 140 L CA 0.893 55.705 54.840 -0.047 0.000 0.749 140 L CB -0.412 41.626 42.059 -0.035 0.000 0.901 140 L HN 0.240 nan 8.230 nan 0.000 0.433 141 V N -0.246 119.633 119.914 -0.058 0.000 2.358 141 V HA -0.269 3.851 4.120 0.000 0.000 0.246 141 V C 2.344 178.410 176.094 -0.047 0.000 1.047 141 V CA 1.780 64.050 62.300 -0.049 0.000 1.035 141 V CB -0.410 31.379 31.823 -0.057 0.000 0.658 141 V HN 0.447 nan 8.190 nan 0.000 0.452 142 E N 0.085 120.250 120.200 -0.057 0.000 2.106 142 E HA -0.160 4.190 4.350 0.000 0.000 0.192 142 E C 2.315 178.890 176.600 -0.041 0.000 0.984 142 E CA 1.203 57.574 56.400 -0.048 0.000 0.806 142 E CB -0.295 29.372 29.700 -0.054 0.000 0.750 142 E HN 0.599 nan 8.360 nan 0.000 0.458 143 A N 1.402 124.196 122.820 -0.043 0.000 1.930 143 A HA -0.089 4.231 4.320 0.000 0.000 0.217 143 A C 2.363 179.923 177.584 -0.040 0.000 1.175 143 A CA 1.576 53.588 52.037 -0.041 0.000 0.627 143 A CB -0.512 18.463 19.000 -0.041 0.000 0.815 143 A HN 0.289 nan 8.150 nan 0.000 0.443 144 A N -0.520 122.281 122.820 -0.032 0.000 1.930 144 A HA -0.125 4.195 4.320 0.000 0.000 0.217 144 A C 2.126 179.697 177.584 -0.022 0.000 1.175 144 A CA 1.805 53.828 52.037 -0.022 0.000 0.627 144 A CB -0.379 18.613 19.000 -0.012 0.000 0.815 144 A HN 0.490 nan 8.150 nan 0.000 0.443 145 K N -0.508 119.876 120.400 -0.027 0.000 2.217 145 K HA -0.069 4.251 4.320 0.000 0.000 0.202 145 K C 2.311 178.896 176.600 -0.024 0.000 1.051 145 K CA 1.096 57.369 56.287 -0.024 0.000 0.952 145 K CB -0.102 32.383 32.500 -0.026 0.000 0.736 145 K HN 0.457 nan 8.250 nan 0.000 0.453 146 S N 1.136 116.818 115.700 -0.030 0.000 2.368 146 S HA -0.114 4.356 4.470 0.000 0.000 0.224 146 S C 1.839 176.417 174.600 -0.037 0.000 1.029 146 S CA 1.309 59.490 58.200 -0.032 0.000 0.988 146 S CB -0.162 63.016 63.200 -0.036 0.000 0.838 146 S HN 0.449 nan 8.310 nan 0.000 0.462 147 I N -1.522 119.018 120.570 -0.051 0.000 3.419 147 I HA 0.440 4.610 4.170 0.000 0.000 0.286 147 I C 1.050 177.143 176.117 -0.041 0.000 1.268 147 I CA 0.624 61.880 61.300 -0.072 0.000 1.414 147 I CB -0.275 37.641 38.000 -0.141 0.000 1.074 147 I HN 0.323 nan 8.210 nan 0.000 0.457 148 G N 1.492 110.284 108.800 -0.013 0.000 2.341 148 G HA2 -0.030 3.930 3.960 0.000 0.000 0.278 148 G HA3 -0.030 3.930 3.960 0.000 0.000 0.278 148 G C 0.096 175.034 174.900 0.064 0.000 1.111 148 G CA -0.008 45.102 45.100 0.015 0.000 0.982 148 G HN 0.955 nan 8.290 nan 0.000 0.502 149 A N -0.127 122.739 122.820 0.077 0.000 2.282 149 A HA 0.879 5.199 4.320 0.000 0.000 0.319 149 A C 0.728 178.329 177.584 0.028 0.000 1.121 149 A CA 0.246 52.365 52.037 0.137 0.000 0.836 149 A CB 0.840 19.976 19.000 0.227 0.000 1.146 149 A HN 0.907 nan 8.150 nan 0.000 0.494 150 T N 2.671 117.224 114.554 -0.003 0.000 2.750 150 T HA 0.393 4.743 4.350 0.000 0.000 0.286 150 T C 0.012 174.625 174.700 -0.144 0.000 0.911 150 T CA 0.546 62.598 62.100 -0.080 0.000 1.130 150 T CB -0.330 68.506 68.868 -0.053 0.000 0.873 150 T HN 0.591 nan 8.240 nan 0.000 0.536 151 T N 4.575 118.991 114.554 -0.230 0.000 2.829 151 T HA 0.400 4.750 4.350 0.000 0.000 0.280 151 T C -0.484 173.982 174.700 -0.390 0.000 0.999 151 T CA -0.808 61.172 62.100 -0.201 0.000 0.983 151 T CB 0.923 69.742 68.868 -0.081 0.000 0.968 151 T HN 0.543 nan 8.240 nan 0.000 0.446 152 H N 0.988 120.075 119.070 0.028 0.000 2.529 152 H HA 0.542 5.098 4.556 0.000 0.000 0.348 152 H C -0.970 174.373 175.328 0.025 0.000 1.079 152 H CA -0.579 55.494 56.048 0.041 0.000 1.198 152 H CB 1.817 31.611 29.762 0.053 0.000 1.521 152 H HN 0.275 nan 8.280 nan 0.000 0.514 153 V N 2.185 122.177 119.914 0.130 0.000 2.417 153 V HA 0.728 4.848 4.120 0.000 0.000 0.291 153 V C 0.590 176.727 176.094 0.072 0.000 1.024 153 V CA -0.224 62.120 62.300 0.074 0.000 0.861 153 V CB 1.310 33.158 31.823 0.042 0.000 0.985 153 V HN 1.103 nan 8.190 nan 0.000 0.436 154 G N 3.057 111.885 108.800 0.047 0.000 2.399 154 G HA2 0.384 4.344 3.960 0.000 0.000 0.256 154 G HA3 0.384 4.344 3.960 0.000 0.000 0.256 154 G C -1.422 173.480 174.900 0.003 0.000 1.236 154 G CA -0.408 44.711 45.100 0.031 0.000 0.914 154 G HN 0.530 nan 8.290 nan 0.000 0.482 155 V N 0.763 120.668 119.914 -0.015 0.000 2.567 155 V HA 0.647 4.767 4.120 0.000 0.000 0.289 155 V C 0.307 176.347 176.094 -0.090 0.000 1.049 155 V CA -0.091 62.179 62.300 -0.050 0.000 0.969 155 V CB 1.348 33.139 31.823 -0.054 0.000 0.995 155 V HN 0.767 nan 8.190 nan 0.000 0.471 156 T N 3.411 117.898 114.554 -0.112 0.000 2.856 156 T HA 0.640 4.990 4.350 0.000 0.000 0.283 156 T C -0.068 174.500 174.700 -0.220 0.000 1.008 156 T CA -0.281 61.731 62.100 -0.147 0.000 0.997 156 T CB 1.623 70.439 68.868 -0.086 0.000 0.992 156 T HN 0.916 nan 8.240 nan 0.000 0.454 157 A N 2.327 124.957 122.820 -0.316 0.000 2.269 157 A HA 0.598 4.918 4.320 0.000 0.000 0.302 157 A C 0.391 177.913 177.584 -0.103 0.000 1.266 157 A CA -0.420 51.394 52.037 -0.371 0.000 0.894 157 A CB 0.290 18.884 19.000 -0.677 0.000 1.147 157 A HN 0.626 nan 8.150 nan 0.000 0.537 158 S N 2.231 117.887 115.700 -0.073 0.000 2.461 158 S HA 0.505 4.975 4.470 0.000 0.000 0.322 158 S C -0.022 174.597 174.600 0.033 0.000 1.063 158 S CA -0.323 57.876 58.200 -0.000 0.000 1.120 158 S CB 0.322 63.514 63.200 -0.013 0.000 0.968 158 S HN 0.934 nan 8.310 nan 0.000 0.467 159 S N 3.269 118.995 115.700 0.042 0.000 2.509 159 S HA 0.359 4.829 4.470 0.000 0.000 0.297 159 S C 0.471 175.063 174.600 -0.014 0.000 1.118 159 S CA -0.622 57.583 58.200 0.009 0.000 1.074 159 S CB 1.185 64.335 63.200 -0.084 0.000 1.038 159 S HN 0.715 nan 8.310 nan 0.000 0.498 160 D N 1.875 122.270 120.400 -0.009 0.000 2.348 160 D HA 0.098 4.738 4.640 0.000 0.000 0.216 160 D C 0.760 177.046 176.300 -0.024 0.000 0.970 160 D CA 0.876 54.873 54.000 -0.004 0.000 0.889 160 D CB 0.184 40.997 40.800 0.021 0.000 0.912 160 D HN 0.720 nan 8.370 nan 0.000 0.524 161 T N -3.887 110.619 114.554 -0.079 0.000 2.916 161 T HA 0.292 4.642 4.350 0.000 0.000 0.292 161 T C 0.526 175.170 174.700 -0.093 0.000 1.055 161 T CA -0.880 61.187 62.100 -0.055 0.000 1.009 161 T CB 1.286 70.108 68.868 -0.077 0.000 1.118 161 T HN -0.134 nan 8.240 nan 0.000 0.497 162 F N 0.061 119.891 119.950 -0.200 0.000 2.335 162 F HA 0.192 4.719 4.527 0.000 0.000 0.296 162 F C 1.040 176.522 175.800 -0.530 0.000 1.091 162 F CA 0.745 58.509 58.000 -0.393 0.000 1.399 162 F CB -0.074 38.623 39.000 -0.505 0.000 1.067 162 F HN 0.686 nan 8.300 nan 0.000 0.520 163 Y N 0.490 120.743 120.300 -0.077 0.000 2.296 163 Y HA 0.157 4.707 4.550 0.000 0.000 0.271 163 Y C -0.458 175.267 175.900 -0.292 0.000 1.102 163 Y CA 0.395 58.404 58.100 -0.152 0.000 1.147 163 Y CB -1.979 36.478 38.460 -0.006 0.000 1.070 163 Y HN -0.215 nan 8.280 nan 0.000 0.495 164 P HA -0.093 nan 4.420 nan 0.000 0.217 164 P C 1.502 178.537 177.300 -0.441 0.000 1.150 164 P CA 2.195 65.156 63.100 -0.232 0.000 0.832 164 P CB -0.207 31.409 31.700 -0.139 0.000 0.787 165 G N -0.146 108.283 108.800 -0.619 0.000 2.509 165 G HA2 -0.190 3.770 3.960 0.000 0.000 0.218 165 G HA3 -0.190 3.770 3.960 0.000 0.000 0.218 165 G C 1.341 175.848 174.900 -0.655 0.000 1.124 165 G CA 0.272 44.772 45.100 -1.000 0.000 0.776 165 G HN 0.372 nan 8.290 nan 0.000 0.547 166 Q N -0.538 118.842 119.800 -0.700 0.000 2.188 166 Q HA 0.211 4.551 4.340 0.000 0.000 0.212 166 Q C -0.088 175.571 176.000 -0.568 0.000 0.846 166 Q CA -0.311 54.831 55.803 -1.101 0.000 0.989 166 Q CB 0.492 28.473 28.738 -1.262 0.000 1.114 166 Q HN 0.537 nan 8.270 nan 0.000 0.488 167 E N 1.687 121.683 120.200 -0.339 0.000 2.228 167 E HA -0.238 4.112 4.350 0.000 0.000 0.213 167 E C -0.906 175.534 176.600 -0.266 0.000 1.282 167 E CA 0.201 56.451 56.400 -0.251 0.000 0.707 167 E CB -0.343 29.355 29.700 -0.004 0.000 1.150 167 E HN 0.330 nan 8.360 nan 0.000 0.362 168 R N 0.282 120.608 120.500 -0.291 0.000 2.254 168 R HA 0.206 4.546 4.340 0.000 0.000 0.318 168 R C 0.247 176.438 176.300 -0.181 0.000 1.031 168 R CA -0.191 55.838 56.100 -0.118 0.000 0.905 168 R CB 0.532 30.831 30.300 -0.001 0.000 1.050 168 R HN 0.220 nan 8.270 nan 0.000 0.456 169 Y N -0.537 119.796 120.300 0.056 0.000 2.458 169 Y HA 0.047 4.597 4.550 0.000 0.000 0.254 169 Y C 0.756 176.682 175.900 0.043 0.000 1.120 169 Y CA -0.107 58.019 58.100 0.043 0.000 1.282 169 Y CB 0.592 39.067 38.460 0.025 0.000 1.109 169 Y HN 0.478 nan 8.280 nan 0.000 0.526 170 D N 1.813 122.327 120.400 0.190 0.000 2.671 170 D HA 0.061 4.701 4.640 0.000 0.000 0.228 170 D C 0.043 176.396 176.300 0.090 0.000 1.102 170 D CA 0.386 54.468 54.000 0.136 0.000 1.044 170 D CB -0.200 40.687 40.800 0.145 0.000 1.113 170 D HN 0.285 nan 8.370 nan 0.000 0.480 171 T N -2.797 111.782 114.554 0.042 0.000 2.831 171 T HA 0.161 4.511 4.350 0.000 0.000 0.287 171 T C 1.046 175.750 174.700 0.007 0.000 1.070 171 T CA -0.825 61.252 62.100 -0.038 0.000 1.010 171 T CB 0.760 69.584 68.868 -0.074 0.000 1.264 171 T HN 0.119 nan 8.240 nan 0.000 0.532 172 Y N 1.533 121.767 120.300 -0.110 0.000 2.097 172 Y HA -0.165 4.385 4.550 0.000 0.000 0.282 172 Y C 2.785 178.663 175.900 -0.035 0.000 1.152 172 Y CA 2.737 60.795 58.100 -0.070 0.000 1.136 172 Y CB -0.371 38.039 38.460 -0.083 0.000 0.975 172 Y HN 0.746 nan 8.280 nan 0.000 0.498 173 S N -0.938 114.694 115.700 -0.113 0.000 2.414 173 S HA 0.100 4.570 4.470 0.000 0.000 0.227 173 S C 1.852 176.396 174.600 -0.093 0.000 1.022 173 S CA 0.691 58.791 58.200 -0.167 0.000 0.958 173 S CB -0.638 62.555 63.200 -0.011 0.000 0.797 173 S HN 1.036 nan 8.310 nan 0.000 0.493 174 G N 2.128 110.915 108.800 -0.021 0.000 2.153 174 G HA2 -0.307 3.653 3.960 0.000 0.000 0.252 174 G HA3 -0.307 3.653 3.960 0.000 0.000 0.252 174 G C 0.000 174.993 174.900 0.154 0.000 0.994 174 G CA 0.420 45.556 45.100 0.059 0.000 0.698 174 G HN 1.027 nan 8.290 nan 0.000 0.521 175 R N -1.619 118.941 120.500 0.099 0.000 2.837 175 R HA 0.812 5.152 4.340 0.000 0.000 0.271 175 R C -1.396 174.917 176.300 0.023 0.000 0.993 175 R CA -0.957 55.226 56.100 0.139 0.000 0.931 175 R CB 2.019 32.377 30.300 0.096 0.000 1.206 175 R HN 0.292 nan 8.270 nan 0.000 0.474 176 V N 2.180 122.119 119.914 0.043 0.000 2.588 176 V HA 0.256 4.376 4.120 0.000 0.000 0.304 176 V C 0.080 176.232 176.094 0.097 0.000 1.042 176 V CA -1.026 61.257 62.300 -0.028 0.000 0.877 176 V CB 1.775 33.462 31.823 -0.228 0.000 0.996 176 V HN 0.668 nan 8.190 nan 0.000 0.425 177 V N 5.842 125.832 119.914 0.127 0.000 2.928 177 V HA 0.020 4.140 4.120 0.000 0.000 0.307 177 V C 1.902 178.099 176.094 0.172 0.000 1.105 177 V CA 0.730 63.125 62.300 0.158 0.000 1.223 177 V CB 0.796 32.735 31.823 0.194 0.000 0.930 177 V HN 0.973 nan 8.190 nan 0.000 0.499 178 R N 3.182 123.757 120.500 0.125 0.000 2.134 178 R HA -0.276 4.064 4.340 0.000 0.000 0.248 178 R C 1.967 178.305 176.300 0.063 0.000 1.143 178 R CA 2.805 58.958 56.100 0.087 0.000 0.957 178 R CB -0.622 29.717 30.300 0.065 0.000 0.867 178 R HN 1.001 nan 8.270 nan 0.000 0.441 179 H N -1.162 117.887 119.070 -0.035 0.000 2.426 179 H HA -0.145 4.411 4.556 0.000 0.000 0.298 179 H C 1.115 176.244 175.328 -0.332 0.000 1.107 179 H CA 2.312 58.238 56.048 -0.203 0.000 1.298 179 H CB -0.105 29.485 29.762 -0.287 0.000 1.377 179 H HN 0.249 nan 8.280 nan 0.000 0.519 180 F N -0.294 119.693 119.950 0.063 0.000 2.695 180 F HA 0.210 4.737 4.527 0.000 0.000 0.303 180 F C 0.860 176.648 175.800 -0.019 0.000 1.091 180 F CA -0.277 57.732 58.000 0.014 0.000 1.300 180 F CB 0.404 39.449 39.000 0.075 0.000 1.071 180 F HN -0.177 nan 8.300 nan 0.000 0.578 181 K N 0.932 121.404 120.400 0.120 0.000 2.412 181 K HA 0.194 4.514 4.320 0.000 0.000 0.284 181 K C 1.065 177.685 176.600 0.033 0.000 1.046 181 K CA 0.834 57.192 56.287 0.118 0.000 0.999 181 K CB 0.484 33.050 32.500 0.110 0.000 0.941 181 K HN 0.415 nan 8.250 nan 0.000 0.474 182 G N 2.261 111.099 108.800 0.063 0.000 2.155 182 G HA2 -0.339 3.621 3.960 0.000 0.000 0.257 182 G HA3 -0.339 3.621 3.960 0.000 0.000 0.257 182 G C 0.882 175.709 174.900 -0.121 0.000 0.983 182 G CA 0.951 46.042 45.100 -0.016 0.000 0.676 182 G HN 0.670 nan 8.290 nan 0.000 0.528 183 S N -0.809 114.818 115.700 -0.121 0.000 2.387 183 S HA 0.056 4.526 4.470 0.000 0.000 0.226 183 S C 2.264 176.606 174.600 -0.430 0.000 1.026 183 S CA 1.574 59.552 58.200 -0.371 0.000 0.972 183 S CB -0.257 62.879 63.200 -0.107 0.000 0.814 183 S HN 0.659 nan 8.310 nan 0.000 0.477 184 M N 1.511 121.121 119.600 0.017 0.000 2.080 184 M HA -0.118 4.362 4.480 0.000 0.000 0.260 184 M C 2.374 178.702 176.300 0.047 0.000 1.068 184 M CA 2.019 57.438 55.300 0.198 0.000 1.109 184 M CB -0.286 32.487 32.600 0.290 0.000 1.342 184 M HN 0.451 nan 8.290 nan 0.000 0.405 185 E N -0.242 119.949 120.200 -0.015 0.000 2.118 185 E HA -0.292 4.058 4.350 0.000 0.000 0.195 185 E C 1.793 178.344 176.600 -0.082 0.000 0.992 185 E CA 1.726 58.107 56.400 -0.031 0.000 0.804 185 E CB 0.014 29.694 29.700 -0.034 0.000 0.741 185 E HN 0.554 nan 8.360 nan 0.000 0.458 186 E N -0.201 119.866 120.200 -0.221 0.000 2.047 186 E HA -0.174 4.176 4.350 0.000 0.000 0.191 186 E C 1.639 178.155 176.600 -0.139 0.000 0.987 186 E CA 1.705 57.930 56.400 -0.291 0.000 0.799 186 E CB -0.304 29.057 29.700 -0.564 0.000 0.752 186 E HN 0.383 nan 8.360 nan 0.000 0.449 187 W N 0.723 122.020 121.300 -0.005 0.000 2.358 187 W HA -0.156 4.504 4.660 0.000 0.000 0.303 187 W C 2.538 179.023 176.519 -0.057 0.000 1.208 187 W CA 0.533 57.852 57.345 -0.044 0.000 1.274 187 W CB -0.241 29.160 29.460 -0.098 0.000 1.138 187 W HN 0.159 nan 8.180 nan 0.000 0.515 188 Q N 0.480 120.371 119.800 0.151 0.000 2.061 188 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 188 Q C 2.500 178.538 176.000 0.063 0.000 0.984 188 Q CA 1.870 57.718 55.803 0.075 0.000 0.846 188 Q CB -0.640 28.126 28.738 0.047 0.000 0.902 188 Q HN 0.338 nan 8.270 nan 0.000 0.421 189 A N 0.341 123.189 122.820 0.047 0.000 2.015 189 A HA -0.108 4.212 4.320 0.000 0.000 0.219 189 A C 1.830 179.445 177.584 0.051 0.000 1.163 189 A CA 1.087 53.144 52.037 0.034 0.000 0.646 189 A CB -0.303 18.701 19.000 0.007 0.000 0.806 189 A HN 0.305 nan 8.150 nan 0.000 0.448 190 M N -1.247 118.406 119.600 0.088 0.000 2.561 190 M HA 0.166 4.646 4.480 0.000 0.000 0.238 190 M C 1.283 177.633 176.300 0.082 0.000 1.131 190 M CA 0.753 56.115 55.300 0.102 0.000 1.046 190 M CB 0.268 32.977 32.600 0.181 0.000 1.532 190 M HN 0.603 nan 8.290 nan 0.000 0.497 191 G N 0.645 109.489 108.800 0.072 0.000 2.143 191 G HA2 -0.206 3.754 3.960 0.000 0.000 0.249 191 G HA3 -0.206 3.754 3.960 0.000 0.000 0.249 191 G C 0.044 174.966 174.900 0.037 0.000 0.981 191 G CA -0.142 44.993 45.100 0.058 0.000 0.665 191 G HN 0.316 nan 8.290 nan 0.000 0.528 192 V N 1.705 121.637 119.914 0.030 0.000 2.585 192 V HA 0.209 4.329 4.120 0.000 0.000 0.296 192 V C 1.858 177.901 176.094 -0.085 0.000 1.035 192 V CA 1.011 63.283 62.300 -0.046 0.000 1.084 192 V CB 1.184 32.956 31.823 -0.086 0.000 0.953 192 V HN 0.398 nan 8.190 nan 0.000 0.483 193 M N 3.180 122.714 119.600 -0.110 0.000 2.193 193 M HA 0.079 4.559 4.480 0.000 0.000 0.265 193 M C 0.711 176.905 176.300 -0.177 0.000 1.071 193 M CA 1.203 56.423 55.300 -0.133 0.000 1.140 193 M CB -0.027 32.514 32.600 -0.098 0.000 1.369 193 M HN 0.954 nan 8.290 nan 0.000 0.423 194 N N -1.595 116.979 118.700 -0.209 0.000 2.927 194 N HA 0.180 4.920 4.740 0.000 0.000 0.248 194 N C -1.983 173.363 175.510 -0.273 0.000 1.443 194 N CA -0.670 52.262 53.050 -0.197 0.000 0.870 194 N CB 1.206 39.634 38.487 -0.098 0.000 1.444 194 N HN 0.032 nan 8.380 nan 0.000 0.519 195 Y N -0.336 119.914 120.300 -0.083 0.000 2.352 195 Y HA 0.400 4.950 4.550 0.000 0.000 0.339 195 Y C 0.253 176.100 175.900 -0.089 0.000 0.992 195 Y CA -0.383 57.655 58.100 -0.103 0.000 1.100 195 Y CB 1.641 40.020 38.460 -0.135 0.000 1.192 195 Y HN 0.755 nan 8.280 nan 0.000 0.458 196 E N 0.722 120.982 120.200 0.101 0.000 2.415 196 E HA 0.513 4.863 4.350 0.000 0.000 0.255 196 E C -0.866 175.760 176.600 0.043 0.000 0.936 196 E CA -0.779 55.655 56.400 0.057 0.000 0.876 196 E CB 1.197 30.918 29.700 0.035 0.000 1.696 196 E HN 0.518 nan 8.360 nan 0.000 0.435 197 M N -0.682 118.939 119.600 0.034 0.000 2.268 197 M HA 0.325 4.805 4.480 0.000 0.000 0.355 197 M C -0.127 176.183 176.300 0.016 0.000 0.938 197 M CA 0.232 55.547 55.300 0.025 0.000 1.025 197 M CB 0.726 33.348 32.600 0.036 0.000 1.773 197 M HN 0.509 nan 8.290 nan 0.000 0.613 198 E N -0.612 119.595 120.200 0.012 0.000 2.505 198 E HA 0.065 4.415 4.350 0.000 0.000 0.212 198 E C 1.810 178.406 176.600 -0.008 0.000 0.825 198 E CA 0.658 57.060 56.400 0.003 0.000 1.333 198 E CB 0.370 30.074 29.700 0.006 0.000 1.319 198 E HN 0.300 nan 8.360 nan 0.000 0.658 199 S N 1.019 116.716 115.700 -0.005 0.000 2.383 199 S HA -0.151 4.319 4.470 0.000 0.000 0.229 199 S C 2.225 176.817 174.600 -0.014 0.000 1.030 199 S CA 1.098 59.292 58.200 -0.011 0.000 1.002 199 S CB -0.345 62.849 63.200 -0.010 0.000 0.829 199 S HN 0.232 nan 8.310 nan 0.000 0.467 200 A N 1.720 124.535 122.820 -0.007 0.000 1.883 200 A HA -0.052 4.268 4.320 0.000 0.000 0.217 200 A C 2.467 180.054 177.584 0.006 0.000 1.186 200 A CA 2.222 54.263 52.037 0.006 0.000 0.624 200 A CB -1.726 17.284 19.000 0.016 0.000 0.822 200 A HN 0.581 nan 8.150 nan 0.000 0.444 201 T N -0.053 114.496 114.554 -0.009 0.000 2.701 201 T HA -0.123 4.227 4.350 0.000 0.000 0.263 201 T C 1.889 176.512 174.700 -0.128 0.000 1.040 201 T CA 1.503 63.581 62.100 -0.037 0.000 1.147 201 T CB -0.453 68.399 68.868 -0.025 0.000 0.865 201 T HN 0.347 nan 8.240 nan 0.000 0.426 202 L N 0.995 122.147 121.223 -0.119 0.000 1.990 202 L HA -0.065 4.275 4.340 0.000 0.000 0.213 202 L C 2.233 179.014 176.870 -0.149 0.000 1.072 202 L CA 1.739 56.477 54.840 -0.170 0.000 0.755 202 L CB -0.598 41.397 42.059 -0.107 0.000 0.889 202 L HN 0.253 nan 8.230 nan 0.000 0.432 203 L N -1.431 119.753 121.223 -0.065 0.000 2.056 203 L HA -0.180 4.160 4.340 0.000 0.000 0.207 203 L C 2.377 179.256 176.870 0.015 0.000 1.078 203 L CA 1.656 56.488 54.840 -0.014 0.000 0.749 203 L CB -1.176 40.893 42.059 0.016 0.000 0.901 203 L HN 0.315 nan 8.230 nan 0.000 0.433 204 T N 0.654 115.217 114.554 0.015 0.000 2.737 204 T HA -0.214 4.136 4.350 0.000 0.000 0.265 204 T C 1.863 176.510 174.700 -0.089 0.000 1.038 204 T CA 1.911 64.052 62.100 0.069 0.000 1.144 204 T CB -0.251 68.675 68.868 0.096 0.000 0.866 204 T HN 0.445 nan 8.240 nan 0.000 0.434 205 M N 0.240 119.657 119.600 -0.304 0.000 2.296 205 M HA -0.006 4.474 4.480 0.000 0.000 0.265 205 M C 2.139 178.208 176.300 -0.387 0.000 1.064 205 M CA 1.470 56.383 55.300 -0.645 0.000 1.109 205 M CB -0.973 30.800 32.600 -1.379 0.000 1.396 205 M HN 0.188 nan 8.290 nan 0.000 0.430 206 C N 1.237 120.390 119.300 -0.244 0.000 2.522 206 C HA 0.226 4.686 4.460 0.000 0.000 0.280 206 C C 3.243 178.228 174.990 -0.008 0.000 1.303 206 C CA 0.868 59.813 59.018 -0.121 0.000 1.709 206 C CB -1.047 26.647 27.740 -0.077 0.000 2.071 206 C HN 0.758 nan 8.230 nan 0.000 0.492 207 A N 1.084 123.938 122.820 0.055 0.000 2.067 207 A HA -0.104 4.216 4.320 0.000 0.000 0.219 207 A C 2.110 179.814 177.584 0.199 0.000 1.158 207 A CA 1.995 54.136 52.037 0.173 0.000 0.661 207 A CB -0.545 18.624 19.000 0.282 0.000 0.801 207 A HN 0.702 nan 8.150 nan 0.000 0.452 208 S N -1.905 113.802 115.700 0.012 0.000 2.577 208 S HA 0.186 4.656 4.470 0.000 0.000 0.219 208 S C 0.898 175.460 174.600 -0.063 0.000 0.962 208 S CA 0.162 58.263 58.200 -0.164 0.000 0.921 208 S CB 0.108 62.986 63.200 -0.537 0.000 0.789 208 S HN 0.624 nan 8.310 nan 0.000 0.497 209 Q N 0.242 120.032 119.800 -0.017 0.000 2.093 209 Q HA 0.332 4.672 4.340 0.000 0.000 0.217 209 Q C 0.640 176.658 176.000 0.031 0.000 0.785 209 Q CA 0.073 55.879 55.803 0.005 0.000 1.038 209 Q CB 1.114 29.843 28.738 -0.014 0.000 1.190 209 Q HN 0.640 nan 8.270 nan 0.000 0.468 210 G N 1.565 110.394 108.800 0.048 0.000 2.176 210 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 210 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 210 G C -0.138 174.804 174.900 0.071 0.000 1.024 210 G CA 0.212 45.348 45.100 0.060 0.000 0.755 210 G HN 0.247 nan 8.290 nan 0.000 0.507 211 L N -0.437 120.833 121.223 0.078 0.000 2.325 211 L HA 0.620 4.960 4.340 0.000 0.000 0.278 211 L C 0.985 177.932 176.870 0.128 0.000 1.023 211 L CA -1.107 53.808 54.840 0.124 0.000 0.811 211 L CB 1.415 43.573 42.059 0.166 0.000 1.249 211 L HN 0.050 nan 8.230 nan 0.000 0.431 212 R N 1.893 122.480 120.500 0.145 0.000 2.308 212 R HA 0.719 5.059 4.340 0.000 0.000 0.305 212 R C -0.646 175.752 176.300 0.163 0.000 1.053 212 R CA -0.393 55.780 56.100 0.121 0.000 0.957 212 R CB 1.423 31.771 30.300 0.081 0.000 1.022 212 R HN 0.713 nan 8.270 nan 0.000 0.461 213 A N 1.605 124.497 122.820 0.120 0.000 2.449 213 A HA 0.769 5.089 4.320 0.000 0.000 0.302 213 A C -0.677 176.950 177.584 0.073 0.000 1.048 213 A CA -0.650 51.459 52.037 0.119 0.000 0.708 213 A CB 2.134 21.181 19.000 0.079 0.000 1.274 213 A HN 0.760 nan 8.150 nan 0.000 0.410 214 G N -0.070 108.770 108.800 0.067 0.000 2.574 214 G HA2 0.669 4.629 3.960 0.000 0.000 0.299 214 G HA3 0.669 4.629 3.960 0.000 0.000 0.299 214 G C -1.175 173.746 174.900 0.034 0.000 1.298 214 G CA -0.571 44.550 45.100 0.036 0.000 0.952 214 G HN 1.024 nan 8.290 nan 0.000 0.477 215 M N 1.979 121.591 119.600 0.020 0.000 2.213 215 M HA 0.694 5.174 4.480 0.000 0.000 0.286 215 M C -1.815 174.493 176.300 0.013 0.000 1.008 215 M CA -0.802 54.509 55.300 0.018 0.000 0.937 215 M CB 1.906 34.513 32.600 0.012 0.000 1.600 215 M HN 0.618 nan 8.290 nan 0.000 0.450 216 V N 4.041 123.964 119.914 0.015 0.000 2.925 216 V HA 1.045 5.165 4.120 0.000 0.000 0.311 216 V C -1.600 174.506 176.094 0.020 0.000 1.104 216 V CA 0.055 62.365 62.300 0.016 0.000 0.954 216 V CB 2.062 33.892 31.823 0.013 0.000 1.022 216 V HN 1.158 nan 8.190 nan 0.000 0.427 217 A N 3.544 126.378 122.820 0.023 0.000 2.549 217 A HA 0.885 5.205 4.320 0.000 0.000 0.297 217 A C -0.302 177.300 177.584 0.031 0.000 1.061 217 A CA -0.102 51.949 52.037 0.025 0.000 0.690 217 A CB 1.851 20.863 19.000 0.019 0.000 1.287 217 A HN 1.517 nan 8.150 nan 0.000 0.402 218 G N 0.196 109.014 108.800 0.030 0.000 2.332 218 G HA2 0.523 4.483 3.960 0.000 0.000 0.310 218 G HA3 0.523 4.483 3.960 0.000 0.000 0.310 218 G C -0.481 174.431 174.900 0.021 0.000 1.123 218 G CA -0.349 44.770 45.100 0.031 0.000 0.873 218 G HN 0.923 nan 8.290 nan 0.000 0.460 219 V N 3.816 123.739 119.914 0.016 0.000 2.439 219 V HA 0.096 4.216 4.120 0.000 0.000 0.271 219 V C 1.287 177.383 176.094 0.002 0.000 1.040 219 V CA 0.121 62.424 62.300 0.005 0.000 1.002 219 V CB 0.546 32.366 31.823 -0.004 0.000 1.000 219 V HN 0.779 nan 8.190 nan 0.000 0.477 220 I N 3.038 123.614 120.570 0.009 0.000 4.057 220 I HA 0.487 4.657 4.170 0.000 0.000 0.334 220 I C 0.147 176.272 176.117 0.013 0.000 1.308 220 I CA 0.330 61.637 61.300 0.011 0.000 1.125 220 I CB 0.877 38.888 38.000 0.019 0.000 1.034 220 I HN 0.360 nan 8.210 nan 0.000 0.401 221 V N 1.736 121.657 119.914 0.011 0.000 2.891 221 V HA 0.381 4.501 4.120 0.000 0.000 0.304 221 V C -1.387 174.705 176.094 -0.003 0.000 1.171 221 V CA -0.621 61.685 62.300 0.010 0.000 0.943 221 V CB 2.270 34.108 31.823 0.025 0.000 1.037 221 V HN 0.327 nan 8.190 nan 0.000 0.427 222 N N 4.213 122.908 118.700 -0.008 0.000 2.444 222 N HA 0.335 5.075 4.740 0.000 0.000 0.262 222 N C 0.839 176.347 175.510 -0.003 0.000 0.974 222 N CA -0.558 52.480 53.050 -0.020 0.000 0.933 222 N CB 1.609 40.075 38.487 -0.034 0.000 1.137 222 N HN 0.511 nan 8.380 nan 0.000 0.498 223 R N 1.007 121.511 120.500 0.007 0.000 2.237 223 R HA -0.055 4.285 4.340 0.000 0.000 0.219 223 R C 1.387 177.703 176.300 0.027 0.000 1.080 223 R CA 1.142 57.258 56.100 0.026 0.000 0.995 223 R CB -0.542 29.792 30.300 0.056 0.000 0.875 223 R HN 0.681 nan 8.270 nan 0.000 0.462 224 T N -3.177 111.384 114.554 0.013 0.000 3.100 224 T HA 0.068 4.418 4.350 0.000 0.000 0.253 224 T C 1.553 176.259 174.700 0.010 0.000 1.118 224 T CA 0.353 62.461 62.100 0.013 0.000 1.058 224 T CB 0.383 69.254 68.868 0.004 0.000 0.953 224 T HN 0.201 nan 8.240 nan 0.000 0.515 225 Q N -0.362 119.442 119.800 0.007 0.000 2.627 225 Q HA 0.372 4.712 4.340 0.000 0.000 0.201 225 Q C 0.581 176.588 176.000 0.012 0.000 0.912 225 Q CA 0.080 55.887 55.803 0.007 0.000 0.877 225 Q CB 0.592 29.331 28.738 0.001 0.000 1.125 225 Q HN 0.314 nan 8.270 nan 0.000 0.637 226 Q N -0.282 119.526 119.800 0.014 0.000 2.379 226 Q HA 0.151 4.491 4.340 0.000 0.000 0.278 226 Q C -0.537 175.478 176.000 0.025 0.000 1.068 226 Q CA 0.010 55.824 55.803 0.019 0.000 0.816 226 Q CB 2.372 31.120 28.738 0.016 0.000 1.387 226 Q HN 0.058 nan 8.270 nan 0.000 0.413 227 E N 1.259 121.478 120.200 0.033 0.000 2.057 227 E HA 0.132 4.482 4.350 0.000 0.000 0.190 227 E C 0.080 176.712 176.600 0.052 0.000 0.969 227 E CA 0.749 57.175 56.400 0.044 0.000 0.812 227 E CB 0.234 29.967 29.700 0.055 0.000 0.777 227 E HN 0.552 nan 8.360 nan 0.000 0.455 228 I N 2.340 122.939 120.570 0.048 0.000 2.441 228 I HA 0.237 4.407 4.170 0.000 0.000 0.287 228 I C -2.094 174.046 176.117 0.037 0.000 1.049 228 I CA -2.117 59.212 61.300 0.048 0.000 1.381 228 I CB 0.684 38.709 38.000 0.041 0.000 1.409 228 I HN -0.070 nan 8.210 nan 0.000 0.523 229 P HA 0.094 nan 4.420 nan 0.000 0.274 229 P C -0.688 176.623 177.300 0.018 0.000 1.231 229 P CA -0.464 62.652 63.100 0.028 0.000 0.790 229 P CB 0.468 32.187 31.700 0.032 0.000 0.951 230 N N 1.281 119.989 118.700 0.012 0.000 2.488 230 N HA 0.202 4.942 4.740 0.000 0.000 0.274 230 N C -0.121 175.392 175.510 0.005 0.000 1.111 230 N CA -0.227 52.827 53.050 0.007 0.000 0.974 230 N CB 0.577 39.066 38.487 0.004 0.000 1.089 230 N HN 0.323 nan 8.380 nan 0.000 0.465 231 A N 3.306 126.129 122.820 0.004 0.000 2.840 231 A HA 0.108 4.428 4.320 0.000 0.000 0.269 231 A C 1.025 178.609 177.584 -0.000 0.000 1.439 231 A CA -0.088 51.950 52.037 0.001 0.000 1.083 231 A CB -0.481 18.520 19.000 0.001 0.000 1.019 231 A HN 0.871 nan 8.150 nan 0.000 0.607 232 E N -2.272 117.927 120.200 -0.001 0.000 2.701 232 E HA -0.109 4.241 4.350 0.000 0.000 0.201 232 E C 1.336 177.934 176.600 -0.003 0.000 0.961 232 E CA 0.896 57.295 56.400 -0.002 0.000 1.659 232 E CB -0.776 28.924 29.700 -0.001 0.000 1.970 232 E HN 0.363 nan 8.360 nan 0.000 1.021 233 T N -0.450 114.100 114.554 -0.006 0.000 2.942 233 T HA 0.038 4.388 4.350 0.000 0.000 0.265 233 T C 2.026 176.721 174.700 -0.009 0.000 1.062 233 T CA 0.792 62.885 62.100 -0.012 0.000 1.139 233 T CB -0.072 68.787 68.868 -0.016 0.000 0.883 233 T HN 0.023 nan 8.240 nan 0.000 0.468 234 M N 0.854 120.452 119.600 -0.003 0.000 2.149 234 M HA -0.080 4.400 4.480 0.000 0.000 0.261 234 M C 2.330 178.631 176.300 0.001 0.000 1.064 234 M CA 1.601 56.901 55.300 0.000 0.000 1.102 234 M CB -0.518 32.083 32.600 0.001 0.000 1.369 234 M HN 0.236 nan 8.290 nan 0.000 0.408 235 K N 0.070 120.470 120.400 -0.000 0.000 2.025 235 K HA -0.165 4.155 4.320 0.000 0.000 0.207 235 K C 1.841 178.448 176.600 0.011 0.000 1.049 235 K CA 1.493 57.781 56.287 0.001 0.000 0.933 235 K CB -0.154 32.346 32.500 -0.001 0.000 0.714 235 K HN 0.546 nan 8.250 nan 0.000 0.438 236 Q N -0.518 119.289 119.800 0.012 0.000 2.079 236 Q HA -0.101 4.239 4.340 0.000 0.000 0.200 236 Q C 2.026 178.051 176.000 0.042 0.000 0.974 236 Q CA 1.946 57.765 55.803 0.027 0.000 0.840 236 Q CB -0.167 28.574 28.738 0.006 0.000 0.898 236 Q HN 0.288 nan 8.270 nan 0.000 0.430 237 T N 1.048 115.608 114.554 0.009 0.000 2.708 237 T HA -0.207 4.143 4.350 0.000 0.000 0.266 237 T C 1.659 176.393 174.700 0.056 0.000 1.037 237 T CA 1.448 63.556 62.100 0.014 0.000 1.146 237 T CB -0.228 68.635 68.868 -0.007 0.000 0.865 237 T HN 0.358 nan 8.240 nan 0.000 0.435 238 E N 0.742 120.963 120.200 0.034 0.000 2.085 238 E HA -0.147 4.203 4.350 0.000 0.000 0.194 238 E C 2.329 178.949 176.600 0.033 0.000 0.994 238 E CA 1.290 57.705 56.400 0.026 0.000 0.801 238 E CB -0.043 29.660 29.700 0.006 0.000 0.743 238 E HN 0.392 nan 8.360 nan 0.000 0.453 239 S N -0.223 115.502 115.700 0.042 0.000 2.368 239 S HA -0.177 4.293 4.470 0.000 0.000 0.225 239 S C 1.765 176.398 174.600 0.056 0.000 1.030 239 S CA 0.845 59.067 58.200 0.037 0.000 0.999 239 S CB -0.480 62.744 63.200 0.040 0.000 0.844 239 S HN 0.419 nan 8.310 nan 0.000 0.459 240 H N 1.116 120.178 119.070 -0.013 0.000 2.290 240 H HA -0.086 4.470 4.556 0.000 0.000 0.298 240 H C 2.489 177.810 175.328 -0.012 0.000 1.087 240 H CA 1.616 57.657 56.048 -0.011 0.000 1.291 240 H CB -0.290 29.468 29.762 -0.007 0.000 1.369 240 H HN 0.436 nan 8.280 nan 0.000 0.492 241 A N 0.321 123.210 122.820 0.114 0.000 1.933 241 A HA -0.110 4.210 4.320 0.000 0.000 0.218 241 A C 2.771 180.361 177.584 0.011 0.000 1.175 241 A CA 1.431 53.500 52.037 0.054 0.000 0.628 241 A CB -0.814 18.215 19.000 0.048 0.000 0.814 241 A HN 0.256 nan 8.150 nan 0.000 0.444 242 V N 0.182 120.097 119.914 0.002 0.000 2.407 242 V HA -0.233 3.887 4.120 0.000 0.000 0.248 242 V C 3.189 179.263 176.094 -0.034 0.000 1.055 242 V CA 2.586 64.875 62.300 -0.018 0.000 1.049 242 V CB -1.002 30.805 31.823 -0.026 0.000 0.662 242 V HN 0.747 nan 8.190 nan 0.000 0.455 243 K N -0.207 120.162 120.400 -0.052 0.000 2.148 243 K HA -0.076 4.244 4.320 0.000 0.000 0.204 243 K C 1.868 178.425 176.600 -0.071 0.000 1.050 243 K CA 1.770 58.011 56.287 -0.076 0.000 0.942 243 K CB -0.677 31.748 32.500 -0.126 0.000 0.724 243 K HN 0.554 nan 8.250 nan 0.000 0.446 244 I N -0.232 120.302 120.570 -0.062 0.000 2.286 244 I HA -0.149 4.021 4.170 0.000 0.000 0.245 244 I C 2.413 178.511 176.117 -0.031 0.000 1.104 244 I CA 0.720 61.992 61.300 -0.046 0.000 1.397 244 I CB 0.104 38.089 38.000 -0.026 0.000 1.072 244 I HN 0.187 nan 8.210 nan 0.000 0.417 245 V N 0.234 120.135 119.914 -0.022 0.000 2.427 245 V HA -0.197 3.923 4.120 0.000 0.000 0.248 245 V C 2.341 178.422 176.094 -0.021 0.000 1.051 245 V CA 1.628 63.919 62.300 -0.016 0.000 1.048 245 V CB 0.177 31.996 31.823 -0.006 0.000 0.666 245 V HN 0.209 nan 8.190 nan 0.000 0.456 246 V N 0.033 119.931 119.914 -0.026 0.000 2.358 246 V HA -0.183 3.937 4.120 0.000 0.000 0.246 246 V C 2.484 178.560 176.094 -0.029 0.000 1.047 246 V CA 2.208 64.492 62.300 -0.027 0.000 1.035 246 V CB -0.508 31.297 31.823 -0.030 0.000 0.658 246 V HN 0.696 nan 8.190 nan 0.000 0.452 247 E N 0.860 121.039 120.200 -0.034 0.000 2.106 247 E HA -0.131 4.220 4.350 0.000 0.000 0.192 247 E C 2.063 178.643 176.600 -0.034 0.000 0.984 247 E CA 1.516 57.895 56.400 -0.035 0.000 0.806 247 E CB -0.379 29.295 29.700 -0.043 0.000 0.750 247 E HN 0.502 nan 8.360 nan 0.000 0.458 248 A N 0.775 123.575 122.820 -0.033 0.000 1.930 248 A HA 0.013 4.333 4.320 0.000 0.000 0.217 248 A C 2.433 179.998 177.584 -0.031 0.000 1.175 248 A CA 1.776 53.793 52.037 -0.034 0.000 0.627 248 A CB -0.935 18.047 19.000 -0.031 0.000 0.815 248 A HN 0.390 nan 8.150 nan 0.000 0.443 249 A N -0.405 122.399 122.820 -0.027 0.000 1.933 249 A HA -0.153 4.167 4.320 0.000 0.000 0.218 249 A C 2.214 179.781 177.584 -0.027 0.000 1.175 249 A CA 1.525 53.546 52.037 -0.027 0.000 0.628 249 A CB -0.461 18.524 19.000 -0.025 0.000 0.814 249 A HN 0.521 nan 8.150 nan 0.000 0.444 250 R N -0.860 119.624 120.500 -0.026 0.000 2.105 250 R HA -0.095 4.245 4.340 0.000 0.000 0.239 250 R C 2.232 178.518 176.300 -0.024 0.000 1.135 250 R CA 1.644 57.730 56.100 -0.023 0.000 0.967 250 R CB -0.154 30.132 30.300 -0.023 0.000 0.861 250 R HN 0.478 nan 8.270 nan 0.000 0.442 251 R N -0.393 120.090 120.500 -0.028 0.000 2.240 251 R HA 0.058 4.398 4.340 0.000 0.000 0.203 251 R C 1.377 177.661 176.300 -0.027 0.000 1.011 251 R CA 0.572 56.655 56.100 -0.028 0.000 1.007 251 R CB 0.261 30.540 30.300 -0.036 0.000 0.911 251 R HN 0.163 nan 8.270 nan 0.000 0.468 252 L N 0.363 121.569 121.223 -0.028 0.000 2.667 252 L HA 0.227 4.567 4.340 0.000 0.000 0.232 252 L C 0.235 177.090 176.870 -0.025 0.000 1.138 252 L CA -0.224 54.601 54.840 -0.026 0.000 0.921 252 L CB 0.222 42.264 42.059 -0.028 0.000 1.180 252 L HN 0.058 nan 8.230 nan 0.000 0.487 253 L N 0.000 121.209 121.223 -0.023 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 253 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502