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 1s9c_1_B DATA FIRST_RESID 12 DATA SEQUENCE GQKLPPFSYA YTELEAIMYA LGVGASIKDP KDLKFIYEGS SDFSCLPTFG DATA SEQUENCE VIIGQKSXXX XXXXXXXXXX INFAKVLHGE QYLELYKPLP RAGKLKCEAV DATA SEQUENCE VADVXXXXXX VVIIMDVYSY SEXXLICHNQ FSLFXXXXXX XXXXXXSDKV DATA SEQUENCE KVAVAIPNRP PDAVLTDTTS LNQAALYRLS GDWNPLHIDP NFASLAGFDK DATA SEQUENCE PILHGLCTFG FSARRVLQQF ADNDVSRFKA VKARFAKPVY PGQTLQTEMW DATA SEQUENCE KEGNRIHFQT KVQETGDIVI SNAYVDLA 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 12 G C 0.000 174.930 174.900 0.049 0.000 0.946 12 G CA 0.000 45.129 45.100 0.048 0.000 0.502 13 Q N 1.047 120.874 119.800 0.045 0.000 2.286 13 Q HA 0.097 4.438 4.340 0.001 0.000 0.290 13 Q C 0.069 176.104 176.000 0.058 0.000 1.049 13 Q CA 0.653 56.483 55.803 0.045 0.000 0.923 13 Q CB 0.893 29.654 28.738 0.038 0.000 1.183 13 Q HN 0.423 nan 8.270 nan 0.000 0.383 14 K N 3.588 124.022 120.400 0.058 0.000 2.180 14 K HA 0.230 4.551 4.320 0.001 0.000 0.250 14 K C 0.128 176.775 176.600 0.078 0.000 1.135 14 K CA -0.256 56.075 56.287 0.073 0.000 1.037 14 K CB -0.078 32.458 32.500 0.060 0.000 1.624 14 K HN 0.366 nan 8.250 nan 0.000 0.382 15 L N 2.460 123.737 121.223 0.090 0.000 2.527 15 L HA -0.120 4.220 4.340 0.001 0.000 0.308 15 L C -1.799 175.137 176.870 0.111 0.000 1.294 15 L CA -0.888 54.008 54.840 0.093 0.000 0.838 15 L CB -0.416 41.704 42.059 0.102 0.000 1.077 15 L HN 0.326 nan 8.230 nan 0.000 0.552 16 P HA 0.090 nan 4.420 nan 0.000 0.267 16 P C -2.347 175.074 177.300 0.202 0.000 1.209 16 P CA -0.821 62.350 63.100 0.118 0.000 0.763 16 P CB -0.099 31.654 31.700 0.088 0.000 0.816 17 P HA 0.160 nan 4.420 nan 0.000 0.276 17 P C -1.027 176.411 177.300 0.229 0.000 1.230 17 P CA 0.023 63.221 63.100 0.164 0.000 0.776 17 P CB 0.380 32.120 31.700 0.067 0.000 0.888 18 F N -0.246 119.751 119.950 0.078 0.000 2.631 18 F HA 0.782 5.310 4.527 0.001 0.000 0.328 18 F C -0.449 175.415 175.800 0.108 0.000 1.067 18 F CA -1.312 56.735 58.000 0.078 0.000 0.969 18 F CB 1.016 40.059 39.000 0.072 0.000 1.332 18 F HN 0.379 nan 8.300 nan 0.000 0.490 19 S N 0.023 115.823 115.700 0.166 0.000 2.634 19 S HA 0.738 5.209 4.470 0.001 0.000 0.296 19 S C -1.951 172.808 174.600 0.265 0.000 1.104 19 S CA -0.705 57.542 58.200 0.078 0.000 0.920 19 S CB 2.043 65.283 63.200 0.066 0.000 1.111 19 S HN 0.957 nan 8.310 nan 0.000 0.493 20 Y N 0.121 120.481 120.300 0.101 0.000 2.421 20 Y HA 0.665 5.215 4.550 0.001 0.000 0.339 20 Y C -0.838 175.160 175.900 0.164 0.000 0.996 20 Y CA -0.441 57.764 58.100 0.176 0.000 1.046 20 Y CB 1.693 40.278 38.460 0.209 0.000 1.226 20 Y HN 1.204 nan 8.280 nan 0.000 0.445 21 A N 5.191 127.768 122.820 -0.405 0.000 2.435 21 A HA 0.834 5.155 4.320 0.001 0.000 0.304 21 A C -2.131 175.321 177.584 -0.222 0.000 1.064 21 A CA -0.532 51.386 52.037 -0.198 0.000 0.727 21 A CB 1.132 20.047 19.000 -0.143 0.000 1.284 21 A HN 0.949 nan 8.150 nan 0.000 0.415 22 Y N -1.166 119.135 120.300 0.001 0.000 2.670 22 Y HA 0.832 5.382 4.550 0.001 0.000 0.334 22 Y C -0.149 175.809 175.900 0.097 0.000 1.185 22 Y CA -0.393 57.769 58.100 0.103 0.000 1.053 22 Y CB 0.850 39.581 38.460 0.450 0.000 1.298 22 Y HN 0.977 nan 8.280 nan 0.000 0.459 23 T N -2.528 112.197 114.554 0.285 0.000 2.773 23 T HA 0.383 4.734 4.350 0.001 0.000 0.278 23 T C 0.207 175.045 174.700 0.230 0.000 1.011 23 T CA -0.489 61.703 62.100 0.153 0.000 1.014 23 T CB 1.690 70.591 68.868 0.055 0.000 1.293 23 T HN 0.652 nan 8.240 nan 0.000 0.554 24 E N -0.131 120.130 120.200 0.101 0.000 2.171 24 E HA -0.045 4.305 4.350 0.001 0.000 0.197 24 E C 1.763 178.415 176.600 0.086 0.000 0.997 24 E CA 0.958 57.402 56.400 0.073 0.000 0.810 24 E CB -0.503 29.027 29.700 -0.283 0.000 0.738 24 E HN 0.524 nan 8.360 nan 0.000 0.467 25 L N 1.311 122.571 121.223 0.061 0.000 1.944 25 L HA -0.254 4.087 4.340 0.001 0.000 0.218 25 L C 1.738 178.663 176.870 0.093 0.000 1.075 25 L CA 2.047 56.928 54.840 0.070 0.000 0.767 25 L CB -0.611 41.487 42.059 0.065 0.000 0.890 25 L HN -0.064 nan 8.230 nan 0.000 0.434 26 E N 0.255 120.535 120.200 0.132 0.000 2.187 26 E HA -0.227 4.124 4.350 0.001 0.000 0.199 26 E C 2.116 178.719 176.600 0.004 0.000 1.004 26 E CA 1.564 58.061 56.400 0.163 0.000 0.813 26 E CB -0.758 29.143 29.700 0.335 0.000 0.736 26 E HN 0.681 nan 8.360 nan 0.000 0.468 27 A N 0.547 123.258 122.820 -0.180 0.000 1.855 27 A HA -0.135 4.185 4.320 0.001 0.000 0.215 27 A C 2.288 179.822 177.584 -0.082 0.000 1.191 27 A CA 1.353 53.107 52.037 -0.470 0.000 0.613 27 A CB -0.674 18.148 19.000 -0.297 0.000 0.829 27 A HN 0.212 nan 8.150 nan 0.000 0.442 28 I N -0.934 119.691 120.570 0.092 0.000 2.264 28 I HA -0.305 3.866 4.170 0.001 0.000 0.248 28 I C 2.736 178.903 176.117 0.084 0.000 1.111 28 I CA 1.757 63.141 61.300 0.140 0.000 1.382 28 I CB -0.286 37.818 38.000 0.172 0.000 1.060 28 I HN 0.413 nan 8.210 nan 0.000 0.418 29 M N -0.369 119.278 119.600 0.079 0.000 2.108 29 M HA -0.284 4.197 4.480 0.001 0.000 0.261 29 M C 2.450 178.791 176.300 0.069 0.000 1.066 29 M CA 1.980 57.319 55.300 0.066 0.000 1.107 29 M CB -0.268 32.377 32.600 0.075 0.000 1.356 29 M HN 0.255 nan 8.290 nan 0.000 0.406 30 Y N 0.398 120.690 120.300 -0.013 0.000 2.163 30 Y HA -0.183 4.367 4.550 0.001 0.000 0.288 30 Y C 2.218 178.110 175.900 -0.014 0.000 1.136 30 Y CA 1.804 59.916 58.100 0.021 0.000 1.147 30 Y CB -0.694 37.844 38.460 0.131 0.000 0.987 30 Y HN 0.252 nan 8.280 nan 0.000 0.509 31 A N 0.669 123.466 122.820 -0.040 0.000 1.892 31 A HA -0.213 4.108 4.320 0.001 0.000 0.218 31 A C 2.360 179.808 177.584 -0.228 0.000 1.188 31 A CA 2.108 54.036 52.037 -0.182 0.000 0.631 31 A CB -1.262 17.714 19.000 -0.039 0.000 0.822 31 A HN 0.583 nan 8.150 nan 0.000 0.447 32 L N -0.931 120.225 121.223 -0.110 0.000 1.994 32 L HA -0.134 4.207 4.340 0.001 0.000 0.208 32 L C 2.778 179.566 176.870 -0.136 0.000 1.071 32 L CA 1.228 56.013 54.840 -0.093 0.000 0.745 32 L CB -0.870 41.176 42.059 -0.022 0.000 0.892 32 L HN 0.506 nan 8.230 nan 0.000 0.431 33 G N -1.372 107.361 108.800 -0.113 0.000 2.535 33 G HA2 -0.145 3.816 3.960 0.001 0.000 0.218 33 G HA3 -0.145 3.816 3.960 0.001 0.000 0.218 33 G C 1.271 176.087 174.900 -0.141 0.000 1.122 33 G CA 0.453 45.527 45.100 -0.044 0.000 0.769 33 G HN 0.250 nan 8.290 nan 0.000 0.549 34 V N -0.578 119.064 119.914 -0.453 0.000 3.483 34 V HA 0.496 4.616 4.120 0.001 0.000 0.301 34 V C 1.668 176.867 176.094 -1.491 0.000 1.389 34 V CA 1.221 63.035 62.300 -0.810 0.000 1.101 34 V CB 0.254 31.514 31.823 -0.939 0.000 0.971 34 V HN 0.629 nan 8.190 nan 0.000 0.434 35 G N 0.225 108.420 108.800 -1.009 0.000 2.481 35 G HA2 -0.115 3.845 3.960 0.001 0.000 0.200 35 G HA3 -0.115 3.845 3.960 0.001 0.000 0.200 35 G C 0.587 175.263 174.900 -0.372 0.000 1.012 35 G CA -0.010 44.541 45.100 -0.915 0.000 0.676 35 G HN 1.197 nan 8.290 nan 0.000 0.488 36 A N 0.269 122.893 122.820 -0.326 0.000 2.587 36 A HA 0.545 4.866 4.320 0.001 0.000 0.233 36 A C 0.699 178.248 177.584 -0.058 0.000 1.049 36 A CA 1.856 53.814 52.037 -0.133 0.000 0.754 36 A CB 0.291 19.254 19.000 -0.062 0.000 0.977 36 A HN 1.910 nan 8.150 nan 0.000 0.509 37 S N 1.189 116.883 115.700 -0.009 0.000 2.548 37 S HA 0.442 4.912 4.470 0.001 0.000 0.276 37 S C 0.521 175.131 174.600 0.016 0.000 1.129 37 S CA -0.174 58.029 58.200 0.004 0.000 0.931 37 S CB 0.864 64.067 63.200 0.004 0.000 1.068 37 S HN 1.261 nan 8.310 nan 0.000 0.480 38 I N 2.472 123.050 120.570 0.013 0.000 3.334 38 I HA 0.183 4.353 4.170 0.001 0.000 0.282 38 I C 1.771 177.887 176.117 -0.001 0.000 1.313 38 I CA 0.570 61.874 61.300 0.007 0.000 1.396 38 I CB -0.199 37.797 38.000 -0.006 0.000 1.054 38 I HN 0.615 nan 8.210 nan 0.000 0.495 39 K N 1.538 121.939 120.400 0.002 0.000 2.211 39 K HA -0.165 4.155 4.320 0.001 0.000 0.203 39 K C 0.433 177.032 176.600 -0.002 0.000 1.050 39 K CA 1.013 57.300 56.287 -0.001 0.000 0.945 39 K CB 0.073 32.575 32.500 0.003 0.000 0.732 39 K HN 0.410 nan 8.250 nan 0.000 0.451 40 D N 0.221 120.623 120.400 0.002 0.000 2.392 40 D HA 0.148 4.789 4.640 0.001 0.000 0.228 40 D C -2.073 174.226 176.300 -0.001 0.000 1.074 40 D CA -2.681 51.319 54.000 0.001 0.000 0.838 40 D CB 1.815 42.620 40.800 0.007 0.000 1.067 40 D HN -0.132 nan 8.370 nan 0.000 0.511 41 P HA -0.180 nan 4.420 nan 0.000 0.217 41 P C 0.883 178.168 177.300 -0.025 0.000 1.151 41 P CA 1.441 64.532 63.100 -0.015 0.000 0.849 41 P CB 0.265 31.955 31.700 -0.017 0.000 0.787 42 K N -1.013 119.371 120.400 -0.027 0.000 2.280 42 K HA -0.128 4.193 4.320 0.001 0.000 0.202 42 K C 1.141 177.693 176.600 -0.080 0.000 1.047 42 K CA 1.094 57.350 56.287 -0.051 0.000 0.942 42 K CB -0.419 32.064 32.500 -0.027 0.000 0.739 42 K HN 0.165 nan 8.250 nan 0.000 0.457 43 D N 0.673 121.068 120.400 -0.009 0.000 2.347 43 D HA -0.055 4.586 4.640 0.001 0.000 0.213 43 D C 1.460 177.758 176.300 -0.002 0.000 0.985 43 D CA 0.227 54.263 54.000 0.061 0.000 0.879 43 D CB 0.079 40.947 40.800 0.114 0.000 0.919 43 D HN -0.011 nan 8.370 nan 0.000 0.526 44 L N 1.180 122.388 121.223 -0.025 0.000 2.187 44 L HA -0.155 4.185 4.340 0.001 0.000 0.213 44 L C 1.990 178.864 176.870 0.007 0.000 1.100 44 L CA 1.528 56.387 54.840 0.032 0.000 0.765 44 L CB -0.308 41.776 42.059 0.041 0.000 0.904 44 L HN -0.106 nan 8.230 nan 0.000 0.437 45 K N -1.375 118.881 120.400 -0.240 0.000 2.209 45 K HA -0.186 4.134 4.320 0.001 0.000 0.204 45 K C 1.303 177.554 176.600 -0.581 0.000 1.048 45 K CA 1.657 57.657 56.287 -0.478 0.000 0.940 45 K CB -0.112 31.879 32.500 -0.848 0.000 0.729 45 K HN 0.367 nan 8.250 nan 0.000 0.451 46 F N -0.554 119.350 119.950 -0.077 0.000 2.704 46 F HA 0.256 4.784 4.527 0.001 0.000 0.304 46 F C 1.432 177.258 175.800 0.044 0.000 1.094 46 F CA -0.175 57.727 58.000 -0.162 0.000 1.275 46 F CB 0.341 39.246 39.000 -0.158 0.000 1.073 46 F HN -0.085 nan 8.300 nan 0.000 0.586 47 I N -1.921 118.815 120.570 0.276 0.000 3.790 47 I HA 0.011 4.182 4.170 0.001 0.000 0.305 47 I C -0.339 175.988 176.117 0.350 0.000 1.253 47 I CA 0.251 61.713 61.300 0.270 0.000 1.355 47 I CB 0.369 38.469 38.000 0.166 0.000 1.137 47 I HN -0.110 nan 8.210 nan 0.000 0.435 48 Y N 4.035 124.460 120.300 0.208 0.000 2.356 48 Y HA 0.201 4.752 4.550 0.001 0.000 0.334 48 Y C 1.376 177.322 175.900 0.077 0.000 0.958 48 Y CA -1.913 56.252 58.100 0.108 0.000 1.196 48 Y CB 0.616 39.109 38.460 0.054 0.000 1.137 48 Y HN 0.122 nan 8.280 nan 0.000 0.485 49 E N 2.956 122.903 120.200 -0.422 0.000 2.204 49 E HA -0.116 4.234 4.350 0.001 0.000 0.195 49 E C 1.573 177.632 176.600 -0.901 0.000 0.990 49 E CA 1.289 57.053 56.400 -1.061 0.000 0.821 49 E CB -0.655 28.553 29.700 -0.819 0.000 0.750 49 E HN 0.893 nan 8.360 nan 0.000 0.477 50 G N 1.086 109.003 108.800 -1.472 0.000 2.471 50 G HA2 -0.180 3.781 3.960 0.001 0.000 0.219 50 G HA3 -0.180 3.781 3.960 0.001 0.000 0.219 50 G C 0.883 175.270 174.900 -0.855 0.000 1.125 50 G CA 0.450 44.732 45.100 -1.364 0.000 0.775 50 G HN 0.341 nan 8.290 nan 0.000 0.548 51 S N 0.498 115.765 115.700 -0.722 0.000 2.546 51 S HA 0.160 4.630 4.470 0.001 0.000 0.290 51 S C 2.008 176.568 174.600 -0.066 0.000 1.290 51 S CA 0.483 58.615 58.200 -0.114 0.000 1.069 51 S CB 0.713 63.957 63.200 0.074 0.000 0.846 51 S HN 0.476 nan 8.310 nan 0.000 0.495 52 S N 2.861 118.543 115.700 -0.030 0.000 2.474 52 S HA -0.079 4.391 4.470 0.001 0.000 0.235 52 S C 1.151 175.751 174.600 0.001 0.000 0.997 52 S CA 0.989 59.178 58.200 -0.018 0.000 0.949 52 S CB -0.136 63.057 63.200 -0.011 0.000 0.766 52 S HN 0.781 nan 8.310 nan 0.000 0.517 53 D N 0.220 120.615 120.400 -0.007 0.000 2.350 53 D HA 0.186 4.826 4.640 0.001 0.000 0.213 53 D C -0.008 176.257 176.300 -0.059 0.000 1.031 53 D CA -0.797 53.177 54.000 -0.043 0.000 0.861 53 D CB -0.385 40.362 40.800 -0.089 0.000 0.926 53 D HN 0.382 nan 8.370 nan 0.000 0.520 54 F N 1.716 121.586 119.950 -0.133 0.000 2.500 54 F HA -0.086 4.442 4.527 0.001 0.000 0.409 54 F C 0.027 175.787 175.800 -0.065 0.000 0.982 54 F CA 0.600 58.527 58.000 -0.121 0.000 1.163 54 F CB 0.257 39.182 39.000 -0.124 0.000 0.942 54 F HN -0.260 nan 8.300 nan 0.000 0.535 55 S N 4.725 119.889 115.700 -0.894 0.000 2.627 55 S HA 0.484 4.954 4.470 0.001 0.000 0.283 55 S C -1.173 173.043 174.600 -0.640 0.000 1.127 55 S CA -0.905 56.979 58.200 -0.526 0.000 0.863 55 S CB 1.616 64.715 63.200 -0.169 0.000 1.121 55 S HN 0.870 nan 8.310 nan 0.000 0.479 56 C N 2.588 121.708 119.300 -0.298 0.000 2.350 56 C HA 0.620 5.081 4.460 0.001 0.000 0.348 56 C C 0.006 174.898 174.990 -0.164 0.000 1.260 56 C CA -0.791 58.077 59.018 -0.251 0.000 1.966 56 C CB -1.174 26.471 27.740 -0.159 0.000 2.380 56 C HN 0.810 nan 8.230 nan 0.000 0.535 57 L N 7.669 128.764 121.223 -0.213 0.000 2.453 57 L HA 0.204 4.545 4.340 0.001 0.000 0.272 57 L C -1.185 175.528 176.870 -0.262 0.000 1.182 57 L CA -0.931 53.724 54.840 -0.309 0.000 0.858 57 L CB 0.715 42.582 42.059 -0.321 0.000 1.120 57 L HN 0.589 nan 8.230 nan 0.000 0.474 58 P HA -0.212 nan 4.420 nan 0.000 0.215 58 P C 1.407 178.472 177.300 -0.392 0.000 1.163 58 P CA 1.665 64.452 63.100 -0.521 0.000 0.894 58 P CB -0.022 30.917 31.700 -1.268 0.000 0.791 59 T N -4.209 110.103 114.554 -0.404 0.000 3.139 59 T HA -0.150 4.200 4.350 0.001 0.000 0.267 59 T C 1.414 175.990 174.700 -0.207 0.000 1.164 59 T CA 0.261 62.275 62.100 -0.143 0.000 1.075 59 T CB -1.392 67.497 68.868 0.036 0.000 0.904 59 T HN -0.033 nan 8.240 nan 0.000 0.540 60 F N 2.751 122.386 119.950 -0.525 0.000 2.333 60 F HA 0.191 4.719 4.527 0.001 0.000 0.300 60 F C 2.147 177.619 175.800 -0.546 0.000 1.083 60 F CA 0.278 57.762 58.000 -0.861 0.000 1.395 60 F CB -0.765 37.828 39.000 -0.679 0.000 1.056 60 F HN 0.262 nan 8.300 nan 0.000 0.529 61 G N -0.234 108.340 108.800 -0.377 0.000 2.470 61 G HA2 -0.181 3.779 3.960 0.001 0.000 0.220 61 G HA3 -0.181 3.779 3.960 0.001 0.000 0.220 61 G C 1.706 176.406 174.900 -0.333 0.000 1.121 61 G CA 1.019 45.920 45.100 -0.331 0.000 0.766 61 G HN 0.337 nan 8.290 nan 0.000 0.553 62 V N 0.880 120.622 119.914 -0.287 0.000 2.515 62 V HA -0.089 4.031 4.120 0.001 0.000 0.250 62 V C 2.644 178.621 176.094 -0.195 0.000 1.058 62 V CA 1.125 63.320 62.300 -0.175 0.000 1.064 62 V CB -0.238 31.554 31.823 -0.052 0.000 0.675 62 V HN 0.407 nan 8.190 nan 0.000 0.461 63 I N -0.651 119.615 120.570 -0.508 0.000 2.500 63 I HA -0.158 4.013 4.170 0.001 0.000 0.252 63 I C 2.218 177.886 176.117 -0.748 0.000 1.142 63 I CA 1.360 62.295 61.300 -0.608 0.000 1.451 63 I CB -0.106 37.353 38.000 -0.901 0.000 1.093 63 I HN 0.255 nan 8.210 nan 0.000 0.430 64 I N 0.650 120.685 120.570 -0.893 0.000 2.179 64 I HA -0.207 3.964 4.170 0.001 0.000 0.242 64 I C 2.306 178.274 176.117 -0.248 0.000 1.088 64 I CA 1.747 62.564 61.300 -0.806 0.000 1.357 64 I CB -0.565 37.140 38.000 -0.491 0.000 1.051 64 I HN 0.228 nan 8.210 nan 0.000 0.409 65 G N -0.797 107.979 108.800 -0.041 0.000 3.042 65 G HA2 -0.099 3.861 3.960 0.001 0.000 0.212 65 G HA3 -0.099 3.861 3.960 0.001 0.000 0.212 65 G C 1.350 176.415 174.900 0.276 0.000 1.166 65 G CA -0.210 45.042 45.100 0.255 0.000 0.767 65 G HN 0.358 nan 8.290 nan 0.000 0.546 66 Q N 0.335 120.211 119.800 0.127 0.000 2.369 66 Q HA 0.044 4.384 4.340 0.001 0.000 0.206 66 Q C 1.170 177.052 176.000 -0.197 0.000 0.963 66 Q CA 0.133 55.937 55.803 0.003 0.000 0.894 66 Q CB -0.061 28.713 28.738 0.060 0.000 0.965 66 Q HN 0.306 nan 8.270 nan 0.000 0.475 67 K N 1.863 122.145 120.400 -0.198 0.000 2.163 67 K HA -0.005 4.316 4.320 0.001 0.000 0.267 67 K C -1.150 175.037 176.600 -0.689 0.000 1.098 67 K CA 0.443 56.474 56.287 -0.427 0.000 1.062 67 K CB -0.200 32.004 32.500 -0.494 0.000 1.033 67 K HN 0.300 nan 8.250 nan 0.000 0.396 83 N N 3.748 122.462 118.700 0.023 0.000 2.746 83 N HA 0.242 4.983 4.740 0.001 0.000 0.250 83 N C 0.326 175.880 175.510 0.074 0.000 1.146 83 N CA -0.361 52.719 53.050 0.050 0.000 0.828 83 N CB 0.594 39.092 38.487 0.018 0.000 1.158 83 N HN 0.637 nan 8.380 nan 0.000 0.519 84 F N 3.210 123.153 119.950 -0.012 0.000 2.135 84 F HA -0.312 4.216 4.527 0.001 0.000 0.300 84 F C 1.958 177.769 175.800 0.019 0.000 1.074 84 F CA 2.185 60.181 58.000 -0.007 0.000 1.262 84 F CB 0.176 39.171 39.000 -0.008 0.000 1.013 84 F HN 0.573 nan 8.300 nan 0.000 0.489 85 A N -0.926 121.995 122.820 0.168 0.000 2.121 85 A HA -0.130 4.191 4.320 0.001 0.000 0.218 85 A C 2.024 179.613 177.584 0.008 0.000 1.154 85 A CA 1.163 53.273 52.037 0.122 0.000 0.679 85 A CB -0.397 18.701 19.000 0.163 0.000 0.795 85 A HN 0.230 nan 8.150 nan 0.000 0.458 86 K N -0.163 120.212 120.400 -0.042 0.000 2.374 86 K HA 0.226 4.547 4.320 0.001 0.000 0.196 86 K C -0.154 176.364 176.600 -0.136 0.000 1.023 86 K CA 0.103 56.347 56.287 -0.071 0.000 1.103 86 K CB 0.221 32.679 32.500 -0.070 0.000 0.848 86 K HN 0.308 nan 8.250 nan 0.000 0.528 87 V N 2.320 122.109 119.914 -0.209 0.000 2.567 87 V HA 0.316 4.437 4.120 0.001 0.000 0.289 87 V C 0.283 176.283 176.094 -0.156 0.000 1.049 87 V CA -0.629 61.518 62.300 -0.255 0.000 0.969 87 V CB 1.500 33.065 31.823 -0.431 0.000 0.995 87 V HN 0.009 nan 8.190 nan 0.000 0.471 88 L N 3.412 124.638 121.223 0.006 0.000 2.362 88 L HA 0.489 4.830 4.340 0.001 0.000 0.275 88 L C -0.162 176.837 176.870 0.215 0.000 0.998 88 L CA -0.594 54.337 54.840 0.153 0.000 0.820 88 L CB 1.698 43.968 42.059 0.351 0.000 1.270 88 L HN 0.680 nan 8.230 nan 0.000 0.415 89 H N 1.877 120.987 119.070 0.066 0.000 3.004 89 H HA 0.145 4.701 4.556 0.001 0.000 0.267 89 H C 0.848 176.314 175.328 0.229 0.000 1.165 89 H CA -0.116 56.001 56.048 0.116 0.000 1.450 89 H CB 1.229 30.999 29.762 0.013 0.000 1.488 89 H HN 0.852 nan 8.280 nan 0.000 0.478 90 G N 3.881 112.978 108.800 0.496 0.000 2.417 90 G HA2 -0.039 3.922 3.960 0.001 0.000 0.212 90 G HA3 -0.039 3.922 3.960 0.001 0.000 0.212 90 G C -0.041 175.020 174.900 0.268 0.000 1.187 90 G CA 0.182 45.478 45.100 0.326 0.000 0.804 90 G HN 0.605 nan 8.290 nan 0.000 0.534 91 E N -1.726 118.624 120.200 0.250 0.000 2.446 91 E HA 0.588 4.939 4.350 0.001 0.000 0.276 91 E C -1.538 175.094 176.600 0.054 0.000 0.969 91 E CA -0.784 55.593 56.400 -0.038 0.000 0.800 91 E CB 2.039 31.713 29.700 -0.044 0.000 1.341 91 E HN 0.050 nan 8.360 nan 0.000 0.460 92 Q N 0.824 120.510 119.800 -0.189 0.000 2.377 92 Q HA 0.453 4.794 4.340 0.001 0.000 0.279 92 Q C -2.293 173.614 176.000 -0.156 0.000 1.049 92 Q CA -0.822 54.869 55.803 -0.187 0.000 0.825 92 Q CB 1.732 30.212 28.738 -0.431 0.000 1.401 92 Q HN 0.591 nan 8.270 nan 0.000 0.404 93 Y N 3.348 123.463 120.300 -0.308 0.000 2.433 93 Y HA 0.722 5.272 4.550 0.001 0.000 0.337 93 Y C -2.388 173.343 175.900 -0.281 0.000 1.026 93 Y CA -1.022 56.930 58.100 -0.246 0.000 1.037 93 Y CB 1.542 39.863 38.460 -0.232 0.000 1.245 93 Y HN 0.750 nan 8.280 nan 0.000 0.443 94 L N 5.484 126.253 121.223 -0.757 0.000 2.431 94 L HA 0.636 4.976 4.340 0.001 0.000 0.266 94 L C -1.663 174.836 176.870 -0.619 0.000 0.978 94 L CA -0.393 54.151 54.840 -0.494 0.000 0.822 94 L CB 2.226 44.177 42.059 -0.180 0.000 1.310 94 L HN 0.776 nan 8.230 nan 0.000 0.409 95 E N 4.355 124.384 120.200 -0.285 0.000 2.256 95 E HA 0.512 4.862 4.350 0.001 0.000 0.268 95 E C -1.799 174.817 176.600 0.026 0.000 0.877 95 E CA -0.655 55.658 56.400 -0.145 0.000 0.757 95 E CB 1.573 31.279 29.700 0.010 0.000 1.183 95 E HN 0.725 nan 8.360 nan 0.000 0.418 96 L N 5.486 126.712 121.223 0.005 0.000 2.283 96 L HA 0.298 4.638 4.340 0.001 0.000 0.281 96 L C -0.026 176.885 176.870 0.069 0.000 1.033 96 L CA -0.593 54.308 54.840 0.102 0.000 0.848 96 L CB 0.417 42.539 42.059 0.105 0.000 1.226 96 L HN 0.731 nan 8.230 nan 0.000 0.429 97 Y N 1.354 121.705 120.300 0.085 0.000 2.439 97 Y HA 0.052 4.603 4.550 0.001 0.000 0.292 97 Y C 0.723 176.669 175.900 0.077 0.000 1.130 97 Y CA 0.550 58.702 58.100 0.086 0.000 1.254 97 Y CB 0.076 38.589 38.460 0.087 0.000 1.000 97 Y HN 0.407 nan 8.280 nan 0.000 0.554 98 K N -0.857 119.676 120.400 0.222 0.000 2.542 98 K HA 0.302 4.623 4.320 0.001 0.000 0.259 98 K C -2.998 173.679 176.600 0.129 0.000 0.932 98 K CA -2.090 54.289 56.287 0.154 0.000 0.820 98 K CB 2.200 34.789 32.500 0.147 0.000 1.345 98 K HN -0.325 nan 8.250 nan 0.000 0.432 99 P HA -0.014 nan 4.420 nan 0.000 0.264 99 P C -0.672 176.693 177.300 0.108 0.000 1.183 99 P CA 0.108 63.263 63.100 0.092 0.000 0.763 99 P CB 0.391 32.138 31.700 0.079 0.000 0.807 100 L N 5.978 127.264 121.223 0.106 0.000 2.410 100 L HA 0.201 4.541 4.340 0.001 0.000 0.273 100 L C -1.382 175.597 176.870 0.183 0.000 1.152 100 L CA -1.726 53.214 54.840 0.166 0.000 0.855 100 L CB -0.187 41.971 42.059 0.164 0.000 1.129 100 L HN 0.295 nan 8.230 nan 0.000 0.463 101 P HA 0.021 nan 4.420 nan 0.000 0.270 101 P C 0.002 177.475 177.300 0.289 0.000 1.223 101 P CA -0.507 62.719 63.100 0.209 0.000 0.785 101 P CB 0.456 32.250 31.700 0.157 0.000 0.923 102 R N 0.885 121.535 120.500 0.250 0.000 2.357 102 R HA 0.315 4.655 4.340 0.001 0.000 0.202 102 R C 0.312 176.823 176.300 0.351 0.000 1.047 102 R CA 0.310 56.638 56.100 0.381 0.000 1.034 102 R CB -0.262 30.300 30.300 0.437 0.000 0.875 102 R HN 0.514 nan 8.270 nan 0.000 0.473 103 A N -1.011 121.937 122.820 0.212 0.000 2.489 103 A HA 0.591 4.912 4.320 0.001 0.000 0.293 103 A C -0.619 176.730 177.584 -0.391 0.000 1.004 103 A CA -0.418 51.561 52.037 -0.098 0.000 0.626 103 A CB 0.677 19.656 19.000 -0.035 0.000 1.345 103 A HN 0.523 nan 8.150 nan 0.000 0.447 104 G N -0.373 108.034 108.800 -0.655 0.000 2.368 104 G HA2 0.506 4.467 3.960 0.001 0.000 0.302 104 G HA3 0.506 4.467 3.960 0.001 0.000 0.302 104 G C -1.674 172.998 174.900 -0.381 0.000 1.329 104 G CA -0.544 44.309 45.100 -0.412 0.000 0.935 104 G HN 0.794 nan 8.290 nan 0.000 0.590 105 K N -0.526 119.787 120.400 -0.146 0.000 2.207 105 K HA 0.824 5.144 4.320 0.001 0.000 0.255 105 K C -0.612 176.012 176.600 0.041 0.000 0.941 105 K CA -0.597 55.663 56.287 -0.044 0.000 0.825 105 K CB 2.103 34.582 32.500 -0.034 0.000 1.119 105 K HN 0.422 nan 8.250 nan 0.000 0.430 106 L N 1.692 122.981 121.223 0.111 0.000 2.409 106 L HA 0.488 4.828 4.340 0.001 0.000 0.262 106 L C -0.866 176.061 176.870 0.094 0.000 0.992 106 L CA -0.935 53.984 54.840 0.131 0.000 0.817 106 L CB 2.214 44.390 42.059 0.195 0.000 1.350 106 L HN 0.472 nan 8.230 nan 0.000 0.411 107 K N 1.505 121.958 120.400 0.087 0.000 2.213 107 K HA 0.635 4.955 4.320 0.001 0.000 0.270 107 K C -1.464 175.150 176.600 0.023 0.000 1.002 107 K CA -0.365 55.944 56.287 0.037 0.000 0.868 107 K CB 1.307 33.840 32.500 0.054 0.000 1.093 107 K HN 0.655 nan 8.250 nan 0.000 0.454 108 C N 3.234 122.383 119.300 -0.252 0.000 2.493 108 C HA 0.483 4.943 4.460 0.001 0.000 0.326 108 C C -0.830 173.989 174.990 -0.285 0.000 1.200 108 C CA -0.780 57.996 59.018 -0.402 0.000 1.739 108 C CB 0.905 27.989 27.740 -1.094 0.000 2.300 108 C HN 0.822 nan 8.230 nan 0.000 0.500 109 E N 1.057 121.274 120.200 0.028 0.000 2.255 109 E HA 0.548 4.898 4.350 0.001 0.000 0.256 109 E C -0.867 175.893 176.600 0.267 0.000 0.887 109 E CA -0.136 56.363 56.400 0.166 0.000 0.782 109 E CB 1.769 31.616 29.700 0.244 0.000 1.214 109 E HN 0.814 nan 8.360 nan 0.000 0.417 110 A N 2.666 125.659 122.820 0.288 0.000 2.301 110 A HA 0.640 4.961 4.320 0.001 0.000 0.312 110 A C -0.459 177.262 177.584 0.228 0.000 1.182 110 A CA -0.489 51.721 52.037 0.289 0.000 0.826 110 A CB 0.755 19.934 19.000 0.298 0.000 1.134 110 A HN 0.370 nan 8.150 nan 0.000 0.501 111 V N 3.402 123.454 119.914 0.230 0.000 2.569 111 V HA 0.241 4.362 4.120 0.001 0.000 0.301 111 V C -0.165 176.028 176.094 0.165 0.000 1.044 111 V CA -0.703 61.710 62.300 0.188 0.000 0.874 111 V CB 1.629 33.577 31.823 0.209 0.000 1.002 111 V HN 0.678 nan 8.190 nan 0.000 0.424 112 V N 3.971 123.958 119.914 0.122 0.000 2.529 112 V HA 0.291 4.411 4.120 0.001 0.000 0.292 112 V C 1.273 177.432 176.094 0.109 0.000 1.028 112 V CA 0.951 63.314 62.300 0.106 0.000 1.074 112 V CB 0.968 32.837 31.823 0.077 0.000 0.958 112 V HN 1.099 nan 8.190 nan 0.000 0.481 113 A N 3.288 126.179 122.820 0.117 0.000 2.115 113 A HA 0.268 4.588 4.320 0.001 0.000 0.211 113 A C 0.703 178.336 177.584 0.082 0.000 1.169 113 A CA 0.548 52.650 52.037 0.110 0.000 0.787 113 A CB 0.113 19.193 19.000 0.134 0.000 0.858 113 A HN 0.814 nan 8.150 nan 0.000 0.474 114 D N -3.177 117.269 120.400 0.076 0.000 2.879 114 D HA 0.481 5.122 4.640 0.001 0.000 0.346 114 D C -1.592 174.743 176.300 0.059 0.000 1.390 114 D CA 0.046 54.083 54.000 0.062 0.000 0.838 114 D CB 1.313 42.148 40.800 0.059 0.000 1.416 114 D HN 0.001 nan 8.370 nan 0.000 0.493 123 V N 3.113 123.096 119.914 0.115 0.000 2.789 123 V HA 0.547 4.667 4.120 0.001 0.000 0.300 123 V C -0.806 175.346 176.094 0.097 0.000 1.184 123 V CA -0.128 62.272 62.300 0.166 0.000 0.930 123 V CB 1.746 33.710 31.823 0.234 0.000 1.041 123 V HN 0.949 nan 8.190 nan 0.000 0.430 124 I N 3.716 124.337 120.570 0.083 0.000 2.389 124 I HA 0.656 4.826 4.170 0.001 0.000 0.288 124 I C -0.909 175.266 176.117 0.098 0.000 0.999 124 I CA -0.401 60.942 61.300 0.072 0.000 1.129 124 I CB 1.371 39.397 38.000 0.042 0.000 1.288 124 I HN 0.511 nan 8.210 nan 0.000 0.444 125 I N 7.802 128.432 120.570 0.099 0.000 2.315 125 I HA 0.351 4.521 4.170 0.001 0.000 0.291 125 I C -0.263 175.931 176.117 0.128 0.000 1.006 125 I CA -0.343 61.027 61.300 0.117 0.000 1.265 125 I CB 1.638 39.695 38.000 0.095 0.000 1.387 125 I HN 0.677 nan 8.210 nan 0.000 0.475 126 M N 6.907 126.607 119.600 0.167 0.000 2.093 126 M HA 0.355 4.836 4.480 0.001 0.000 0.297 126 M C -1.393 175.051 176.300 0.240 0.000 0.938 126 M CA -0.625 54.782 55.300 0.178 0.000 0.920 126 M CB 1.265 33.947 32.600 0.136 0.000 1.517 126 M HN 0.401 nan 8.290 nan 0.000 0.427 127 D N 3.177 123.714 120.400 0.228 0.000 2.341 127 D HA 0.369 5.010 4.640 0.001 0.000 0.245 127 D C -0.890 175.519 176.300 0.182 0.000 1.106 127 D CA 0.194 54.334 54.000 0.233 0.000 0.905 127 D CB 2.353 43.302 40.800 0.248 0.000 1.202 127 D HN 0.475 nan 8.370 nan 0.000 0.426 128 V N 3.221 123.183 119.914 0.079 0.000 2.612 128 V HA 0.346 4.467 4.120 0.001 0.000 0.301 128 V C -1.900 174.138 176.094 -0.092 0.000 1.059 128 V CA -0.596 61.778 62.300 0.123 0.000 0.886 128 V CB 0.843 32.839 31.823 0.288 0.000 1.007 128 V HN 0.356 nan 8.190 nan 0.000 0.426 129 Y N 3.526 123.880 120.300 0.090 0.000 2.342 129 Y HA 0.750 5.301 4.550 0.001 0.000 0.334 129 Y C 0.757 176.496 175.900 -0.269 0.000 1.067 129 Y CA -0.535 57.481 58.100 -0.141 0.000 1.128 129 Y CB 2.268 40.556 38.460 -0.286 0.000 1.200 129 Y HN 0.658 nan 8.280 nan 0.000 0.464 130 S N 3.009 118.551 115.700 -0.263 0.000 2.498 130 S HA 0.581 5.052 4.470 0.001 0.000 0.317 130 S C -1.406 173.004 174.600 -0.317 0.000 1.090 130 S CA -0.848 57.236 58.200 -0.193 0.000 1.089 130 S CB 0.266 63.427 63.200 -0.066 0.000 0.997 130 S HN 0.427 nan 8.310 nan 0.000 0.470 131 Y N 0.369 120.679 120.300 0.017 0.000 2.528 131 Y HA 0.659 5.210 4.550 0.001 0.000 0.335 131 Y C 1.375 177.289 175.900 0.024 0.000 1.093 131 Y CA -0.906 57.203 58.100 0.015 0.000 1.134 131 Y CB 1.688 40.142 38.460 -0.010 0.000 1.253 131 Y HN 0.625 nan 8.280 nan 0.000 0.478 132 S N -0.689 115.126 115.700 0.190 0.000 3.148 132 S HA 0.120 4.591 4.470 0.001 0.000 0.246 132 S C 0.249 174.903 174.600 0.090 0.000 1.041 132 S CA -0.028 58.243 58.200 0.118 0.000 0.813 132 S CB -0.059 63.200 63.200 0.098 0.000 0.813 132 S HN 0.755 nan 8.310 nan 0.000 0.546 137 I N 1.578 122.080 120.570 -0.114 0.000 3.194 137 I HA 0.201 4.371 4.170 0.001 0.000 0.271 137 I C 0.338 176.544 176.117 0.150 0.000 1.150 137 I CA 0.847 62.180 61.300 0.054 0.000 1.440 137 I CB 0.729 38.776 38.000 0.080 0.000 1.276 137 I HN 0.753 nan 8.210 nan 0.000 0.457 138 C N -1.383 117.960 119.300 0.071 0.000 3.090 138 C HA 0.566 5.027 4.460 0.001 0.000 0.305 138 C C -0.545 174.539 174.990 0.157 0.000 1.292 138 C CA -0.696 58.440 59.018 0.198 0.000 1.482 138 C CB 1.383 29.181 27.740 0.097 0.000 1.897 138 C HN 0.413 nan 8.230 nan 0.000 0.469 139 H N 1.909 121.061 119.070 0.135 0.000 2.689 139 H HA 0.525 5.082 4.556 0.001 0.000 0.346 139 H C -1.303 174.020 175.328 -0.008 0.000 1.037 139 H CA -0.316 55.713 56.048 -0.032 0.000 1.234 139 H CB 1.190 31.040 29.762 0.147 0.000 1.572 139 H HN 0.802 nan 8.280 nan 0.000 0.524 140 N N 3.742 122.357 118.700 -0.141 0.000 2.314 140 N HA 0.100 4.841 4.740 0.001 0.000 0.304 140 N C -1.188 174.187 175.510 -0.225 0.000 1.073 140 N CA -0.509 52.391 53.050 -0.250 0.000 0.822 140 N CB 2.655 41.085 38.487 -0.095 0.000 1.280 140 N HN 0.648 nan 8.380 nan 0.000 0.489 141 Q N 2.661 122.305 119.800 -0.260 0.000 2.464 141 Q HA 0.294 4.635 4.340 0.001 0.000 0.256 141 Q C -1.389 174.586 176.000 -0.040 0.000 1.020 141 Q CA -0.553 55.219 55.803 -0.052 0.000 0.716 141 Q CB 0.441 29.126 28.738 -0.089 0.000 1.230 141 Q HN 0.398 nan 8.270 nan 0.000 0.494 142 F N 1.051 121.026 119.950 0.040 0.000 2.445 142 F HA 0.181 4.709 4.527 0.001 0.000 0.359 142 F C 0.910 176.750 175.800 0.067 0.000 1.101 142 F CA -0.224 57.804 58.000 0.047 0.000 1.177 142 F CB 1.578 40.542 39.000 -0.059 0.000 1.110 142 F HN 0.256 nan 8.300 nan 0.000 0.522 143 S N 5.936 121.801 115.700 0.275 0.000 2.543 143 S HA 0.548 5.018 4.470 0.001 0.000 0.299 143 S C -0.546 174.210 174.600 0.261 0.000 1.125 143 S CA -0.675 57.658 58.200 0.222 0.000 1.098 143 S CB -0.584 62.720 63.200 0.173 0.000 1.063 143 S HN 0.519 nan 8.310 nan 0.000 0.493 144 L N 5.090 126.426 121.223 0.187 0.000 2.350 144 L HA 0.597 4.937 4.340 0.001 0.000 0.275 144 L C 0.018 176.999 176.870 0.186 0.000 1.099 144 L CA -0.659 54.264 54.840 0.138 0.000 0.808 144 L CB 0.695 42.768 42.059 0.024 0.000 1.149 144 L HN 0.586 nan 8.230 nan 0.000 0.442 159 D N 0.148 120.560 120.400 0.020 0.000 2.514 159 D HA 0.183 4.824 4.640 0.001 0.000 0.225 159 D C 0.335 176.646 176.300 0.018 0.000 1.159 159 D CA -0.138 53.872 54.000 0.016 0.000 0.823 159 D CB 0.041 40.850 40.800 0.015 0.000 1.097 159 D HN 0.486 nan 8.370 nan 0.000 0.519 160 K N 0.989 121.405 120.400 0.026 0.000 2.469 160 K HA 0.228 4.549 4.320 0.001 0.000 0.201 160 K C 0.025 176.641 176.600 0.025 0.000 1.028 160 K CA -0.112 56.196 56.287 0.035 0.000 1.170 160 K CB 1.473 34.004 32.500 0.052 0.000 0.874 160 K HN 0.001 nan 8.250 nan 0.000 0.507 161 V N 1.604 121.522 119.914 0.006 0.000 2.617 161 V HA 0.181 4.302 4.120 0.001 0.000 0.298 161 V C 0.269 176.324 176.094 -0.064 0.000 1.048 161 V CA -0.950 61.341 62.300 -0.015 0.000 0.964 161 V CB 1.556 33.380 31.823 0.001 0.000 1.004 161 V HN 0.031 nan 8.190 nan 0.000 0.466 162 K N 3.236 123.557 120.400 -0.132 0.000 2.257 162 K HA 0.367 4.687 4.320 0.001 0.000 0.270 162 K C -0.557 176.007 176.600 -0.059 0.000 1.098 162 K CA -0.284 55.875 56.287 -0.213 0.000 0.943 162 K CB 1.157 33.274 32.500 -0.638 0.000 1.316 162 K HN 0.498 nan 8.250 nan 0.000 0.447 163 V N 2.218 122.129 119.914 -0.006 0.000 2.901 163 V HA 0.015 4.136 4.120 0.001 0.000 0.307 163 V C 1.127 177.269 176.094 0.081 0.000 1.084 163 V CA -0.380 61.935 62.300 0.026 0.000 1.184 163 V CB 0.531 32.365 31.823 0.019 0.000 0.941 163 V HN 0.731 nan 8.190 nan 0.000 0.493 164 A N 4.526 127.370 122.820 0.041 0.000 2.296 164 A HA 0.710 5.031 4.320 0.001 0.000 0.264 164 A C -0.344 177.284 177.584 0.073 0.000 1.097 164 A CA -0.409 51.654 52.037 0.044 0.000 0.811 164 A CB 0.707 19.684 19.000 -0.038 0.000 1.072 164 A HN 0.782 nan 8.150 nan 0.000 0.495 165 V N -0.045 119.925 119.914 0.093 0.000 2.709 165 V HA 0.596 4.717 4.120 0.001 0.000 0.308 165 V C 0.512 176.612 176.094 0.009 0.000 1.062 165 V CA -0.458 61.878 62.300 0.060 0.000 0.901 165 V CB 1.332 33.203 31.823 0.079 0.000 1.003 165 V HN 1.302 nan 8.190 nan 0.000 0.425 166 A N 4.939 127.730 122.820 -0.049 0.000 2.445 166 A HA 0.617 4.938 4.320 0.001 0.000 0.242 166 A C 0.147 177.608 177.584 -0.204 0.000 1.075 166 A CA -0.170 51.794 52.037 -0.122 0.000 0.777 166 A CB 0.051 18.972 19.000 -0.132 0.000 1.013 166 A HN 1.056 nan 8.150 nan 0.000 0.493 167 I N -0.101 120.270 120.570 -0.332 0.000 2.720 167 I HA 0.492 4.663 4.170 0.001 0.000 0.287 167 I C -2.393 173.275 176.117 -0.748 0.000 1.090 167 I CA -2.041 58.870 61.300 -0.647 0.000 1.384 167 I CB 0.275 37.724 38.000 -0.917 0.000 1.420 167 I HN 0.302 nan 8.210 nan 0.000 0.575 168 P HA 0.012 nan 4.420 nan 0.000 0.266 168 P C -0.698 176.298 177.300 -0.507 0.000 1.195 168 P CA 0.004 62.687 63.100 -0.695 0.000 0.768 168 P CB 0.272 31.572 31.700 -0.668 0.000 0.838 169 N N 3.808 122.346 118.700 -0.269 0.000 3.124 169 N HA 0.086 4.826 4.740 0.001 0.000 0.284 169 N C -0.487 174.994 175.510 -0.049 0.000 1.209 169 N CA -0.200 52.762 53.050 -0.146 0.000 1.149 169 N CB -0.689 37.732 38.487 -0.110 0.000 1.434 169 N HN 0.407 nan 8.380 nan 0.000 0.529 170 R N 0.040 120.560 120.500 0.034 0.000 2.709 170 R HA 0.437 4.777 4.340 0.001 0.000 0.270 170 R C -3.182 173.314 176.300 0.327 0.000 1.038 170 R CA -1.184 55.000 56.100 0.139 0.000 0.872 170 R CB 0.443 30.816 30.300 0.122 0.000 1.259 170 R HN -0.019 nan 8.270 nan 0.000 0.473 171 P HA 0.124 nan 4.420 nan 0.000 0.267 171 P C -2.407 174.995 177.300 0.170 0.000 1.200 171 P CA -0.875 62.347 63.100 0.203 0.000 0.772 171 P CB -0.190 31.561 31.700 0.084 0.000 0.855 172 P HA 0.008 nan 4.420 nan 0.000 0.267 172 P C 0.627 177.637 177.300 -0.482 0.000 1.200 172 P CA 0.374 62.890 63.100 -0.973 0.000 0.772 172 P CB 0.305 31.416 31.700 -0.982 0.000 0.855 173 D N 0.667 120.791 120.400 -0.460 0.000 2.234 173 D HA 0.091 4.731 4.640 0.001 0.000 0.205 173 D C 0.569 176.830 176.300 -0.066 0.000 0.962 173 D CA 1.200 55.130 54.000 -0.117 0.000 0.855 173 D CB 0.268 41.091 40.800 0.037 0.000 0.951 173 D HN 0.428 nan 8.370 nan 0.000 0.500 174 A N -0.229 122.517 122.820 -0.123 0.000 2.594 174 A HA 0.510 4.830 4.320 0.001 0.000 0.296 174 A C -1.690 175.823 177.584 -0.119 0.000 1.061 174 A CA -0.612 51.383 52.037 -0.069 0.000 0.689 174 A CB 1.952 20.959 19.000 0.013 0.000 1.280 174 A HN -0.020 nan 8.150 nan 0.000 0.406 175 V N 2.880 122.738 119.914 -0.093 0.000 2.610 175 V HA 0.688 4.808 4.120 0.001 0.000 0.298 175 V C -1.591 174.477 176.094 -0.045 0.000 1.067 175 V CA -0.462 61.791 62.300 -0.079 0.000 0.894 175 V CB 1.019 32.783 31.823 -0.098 0.000 1.015 175 V HN 0.862 nan 8.190 nan 0.000 0.432 176 L N 5.835 127.042 121.223 -0.027 0.000 2.331 176 L HA 0.787 5.128 4.340 0.001 0.000 0.275 176 L C 0.532 177.399 176.870 -0.005 0.000 1.022 176 L CA -0.497 54.331 54.840 -0.020 0.000 0.812 176 L CB 2.194 44.240 42.059 -0.022 0.000 1.257 176 L HN 0.811 nan 8.230 nan 0.000 0.435 177 T N -2.060 112.493 114.554 -0.003 0.000 2.925 177 T HA 0.623 4.974 4.350 0.001 0.000 0.285 177 T C -0.835 173.875 174.700 0.015 0.000 1.021 177 T CA -0.797 61.304 62.100 0.001 0.000 1.042 177 T CB 2.020 70.885 68.868 -0.005 0.000 1.037 177 T HN 0.490 nan 8.240 nan 0.000 0.481 178 D N 0.812 121.217 120.400 0.007 0.000 2.896 178 D HA 0.441 5.081 4.640 0.001 0.000 0.241 178 D C -0.938 175.339 176.300 -0.038 0.000 1.188 178 D CA -0.406 53.614 54.000 0.033 0.000 0.879 178 D CB 1.870 42.752 40.800 0.136 0.000 1.553 178 D HN 0.553 nan 8.370 nan 0.000 0.515 179 T N 1.915 116.469 114.554 0.001 0.000 2.728 179 T HA 0.347 4.697 4.350 0.001 0.000 0.296 179 T C 0.153 174.830 174.700 -0.039 0.000 0.940 179 T CA -0.364 61.721 62.100 -0.026 0.000 1.013 179 T CB 0.856 69.726 68.868 0.004 0.000 0.912 179 T HN 0.177 nan 8.240 nan 0.000 0.484 180 T N 3.060 117.543 114.554 -0.119 0.000 2.913 180 T HA 0.285 4.635 4.350 0.001 0.000 0.297 180 T C 0.711 175.398 174.700 -0.022 0.000 1.029 180 T CA -0.304 61.719 62.100 -0.130 0.000 1.104 180 T CB 1.025 69.764 68.868 -0.215 0.000 0.964 180 T HN 0.585 nan 8.240 nan 0.000 0.532 181 S N 1.337 117.051 115.700 0.024 0.000 2.601 181 S HA 0.200 4.670 4.470 0.001 0.000 0.271 181 S C 1.277 175.898 174.600 0.035 0.000 1.305 181 S CA -0.817 57.405 58.200 0.038 0.000 1.022 181 S CB 0.373 63.608 63.200 0.057 0.000 0.940 181 S HN 0.536 nan 8.310 nan 0.000 0.525 182 L N 3.323 124.569 121.223 0.037 0.000 2.265 182 L HA 0.114 4.455 4.340 0.001 0.000 0.215 182 L C 1.514 178.417 176.870 0.055 0.000 1.117 182 L CA 1.576 56.443 54.840 0.044 0.000 0.782 182 L CB -0.610 41.473 42.059 0.040 0.000 0.914 182 L HN 0.670 nan 8.230 nan 0.000 0.441 183 N N -1.612 117.121 118.700 0.055 0.000 2.214 183 N HA -0.026 4.715 4.740 0.001 0.000 0.214 183 N C 1.237 176.789 175.510 0.070 0.000 1.132 183 N CA -0.052 53.036 53.050 0.063 0.000 0.856 183 N CB 0.754 39.274 38.487 0.056 0.000 1.020 183 N HN 0.260 nan 8.380 nan 0.000 0.509 184 Q N 1.919 121.760 119.800 0.069 0.000 2.062 184 Q HA -0.108 4.232 4.340 0.001 0.000 0.209 184 Q C 1.986 178.044 176.000 0.096 0.000 0.996 184 Q CA 2.303 58.156 55.803 0.082 0.000 0.859 184 Q CB -0.346 28.427 28.738 0.057 0.000 0.920 184 Q HN 0.404 nan 8.270 nan 0.000 0.415 185 A N -0.135 122.753 122.820 0.113 0.000 1.902 185 A HA -0.058 4.263 4.320 0.001 0.000 0.217 185 A C 2.260 179.942 177.584 0.163 0.000 1.181 185 A CA 1.906 54.061 52.037 0.196 0.000 0.623 185 A CB -1.156 17.978 19.000 0.223 0.000 0.818 185 A HN 0.500 nan 8.150 nan 0.000 0.443 186 A N -0.870 122.019 122.820 0.116 0.000 1.978 186 A HA -0.037 4.283 4.320 0.001 0.000 0.220 186 A C 2.109 179.713 177.584 0.033 0.000 1.170 186 A CA 1.847 53.934 52.037 0.084 0.000 0.636 186 A CB -0.430 18.618 19.000 0.080 0.000 0.810 186 A HN 0.669 nan 8.150 nan 0.000 0.448 187 L N -2.629 118.613 121.223 0.031 0.000 2.145 187 L HA 0.111 4.451 4.340 0.001 0.000 0.201 187 L C 2.207 179.038 176.870 -0.064 0.000 1.075 187 L CA 1.697 56.535 54.840 -0.004 0.000 0.773 187 L CB -0.818 41.255 42.059 0.024 0.000 0.936 187 L HN 0.433 nan 8.230 nan 0.000 0.451 188 Y N 1.603 121.791 120.300 -0.186 0.000 2.207 188 Y HA -0.267 4.283 4.550 0.001 0.000 0.287 188 Y C 2.662 178.289 175.900 -0.455 0.000 1.156 188 Y CA 2.218 60.129 58.100 -0.314 0.000 1.182 188 Y CB -0.257 37.966 38.460 -0.395 0.000 0.979 188 Y HN 0.343 nan 8.280 nan 0.000 0.521 189 R N 0.110 120.320 120.500 -0.484 0.000 2.152 189 R HA -0.149 4.192 4.340 0.001 0.000 0.232 189 R C 1.753 177.493 176.300 -0.933 0.000 1.117 189 R CA 1.812 57.540 56.100 -0.619 0.000 0.981 189 R CB -1.231 28.926 30.300 -0.238 0.000 0.870 189 R HN 0.405 nan 8.270 nan 0.000 0.451 190 L N 1.317 122.146 121.223 -0.658 0.000 2.549 190 L HA -0.038 4.303 4.340 0.001 0.000 0.230 190 L C 1.239 177.872 176.870 -0.395 0.000 1.162 190 L CA 0.659 55.172 54.840 -0.545 0.000 0.834 190 L CB -0.176 41.773 42.059 -0.184 0.000 0.947 190 L HN 0.221 nan 8.230 nan 0.000 0.452 191 S N -0.792 114.610 115.700 -0.498 0.000 2.597 191 S HA 0.309 4.780 4.470 0.001 0.000 0.224 191 S C 1.285 175.717 174.600 -0.279 0.000 0.955 191 S CA 0.592 58.610 58.200 -0.303 0.000 0.933 191 S CB 0.668 63.662 63.200 -0.344 0.000 0.788 191 S HN 0.694 nan 8.310 nan 0.000 0.488 192 G N 1.609 110.158 108.800 -0.419 0.000 3.330 192 G HA2 -0.172 3.789 3.960 0.001 0.000 0.197 192 G HA3 -0.172 3.789 3.960 0.001 0.000 0.197 192 G C -0.249 174.498 174.900 -0.255 0.000 1.284 192 G CA -0.337 44.651 45.100 -0.186 0.000 0.921 192 G HN 0.432 nan 8.290 nan 0.000 0.466 193 D N 0.911 121.144 120.400 -0.278 0.000 2.383 193 D HA 0.325 4.966 4.640 0.001 0.000 0.245 193 D C 0.293 176.572 176.300 -0.034 0.000 1.263 193 D CA -0.517 53.478 54.000 -0.009 0.000 0.936 193 D CB -0.053 40.874 40.800 0.212 0.000 1.053 193 D HN 0.403 nan 8.370 nan 0.000 0.507 194 W N 2.452 123.814 121.300 0.104 0.000 3.388 194 W HA 0.146 4.807 4.660 0.001 0.000 0.324 194 W C 1.064 177.608 176.519 0.042 0.000 1.250 194 W CA -0.885 56.508 57.345 0.081 0.000 1.809 194 W CB -0.504 28.960 29.460 0.008 0.000 1.083 194 W HN 0.272 nan 8.180 nan 0.000 0.685 195 N N 2.355 121.195 118.700 0.233 0.000 2.301 195 N HA -0.087 4.653 4.740 0.001 0.000 0.267 195 N C -1.497 173.911 175.510 -0.169 0.000 1.304 195 N CA -0.261 52.810 53.050 0.035 0.000 0.851 195 N CB 1.212 39.736 38.487 0.060 0.000 1.070 195 N HN -0.047 nan 8.380 nan 0.000 0.483 196 P HA -0.123 nan 4.420 nan 0.000 0.223 196 P C 1.469 178.449 177.300 -0.533 0.000 1.144 196 P CA 0.372 63.105 63.100 -0.611 0.000 0.783 196 P CB 0.208 31.216 31.700 -1.152 0.000 0.771 197 L N -0.638 120.255 121.223 -0.551 0.000 2.187 197 L HA -0.172 4.168 4.340 0.001 0.000 0.213 197 L C 1.545 178.185 176.870 -0.384 0.000 1.100 197 L CA 2.019 56.738 54.840 -0.201 0.000 0.765 197 L CB -1.092 40.788 42.059 -0.297 0.000 0.904 197 L HN 0.168 nan 8.230 nan 0.000 0.437 198 H N -1.910 117.066 119.070 -0.158 0.000 2.551 198 H HA 0.260 4.816 4.556 0.001 0.000 0.271 198 H C 1.547 176.857 175.328 -0.030 0.000 0.984 198 H CA 0.902 56.841 56.048 -0.181 0.000 1.164 198 H CB 1.013 30.501 29.762 -0.456 0.000 1.437 198 H HN 0.472 nan 8.280 nan 0.000 0.550 199 I N -0.710 119.900 120.570 0.067 0.000 5.285 199 I HA 0.021 4.191 4.170 0.001 0.000 0.351 199 I C -0.555 175.616 176.117 0.089 0.000 1.206 199 I CA 0.060 61.417 61.300 0.096 0.000 1.527 199 I CB 1.100 39.169 38.000 0.115 0.000 1.694 199 I HN -0.173 nan 8.210 nan 0.000 0.585 200 D N 2.266 122.710 120.400 0.074 0.000 2.316 200 D HA 0.200 4.840 4.640 0.001 0.000 0.245 200 D C -1.835 174.575 176.300 0.182 0.000 1.171 200 D CA -2.018 52.055 54.000 0.122 0.000 0.856 200 D CB 1.936 42.809 40.800 0.121 0.000 1.090 200 D HN 0.068 nan 8.370 nan 0.000 0.476 201 P HA -0.125 nan 4.420 nan 0.000 0.213 201 P C 1.197 178.586 177.300 0.149 0.000 1.170 201 P CA 0.864 64.049 63.100 0.141 0.000 0.898 201 P CB 0.304 32.066 31.700 0.104 0.000 0.787 202 N N -1.066 117.715 118.700 0.135 0.000 2.120 202 N HA -0.183 4.558 4.740 0.001 0.000 0.188 202 N C 1.548 177.134 175.510 0.126 0.000 1.024 202 N CA 1.128 54.243 53.050 0.108 0.000 0.852 202 N CB -1.089 37.453 38.487 0.093 0.000 1.003 202 N HN -0.045 nan 8.380 nan 0.000 0.424 203 F N 1.003 120.985 119.950 0.052 0.000 2.161 203 F HA -0.075 4.452 4.527 0.001 0.000 0.300 203 F C 2.108 177.951 175.800 0.072 0.000 1.089 203 F CA 1.511 59.542 58.000 0.051 0.000 1.282 203 F CB -0.495 38.531 39.000 0.042 0.000 1.010 203 F HN 0.122 nan 8.300 nan 0.000 0.485 204 A N -1.234 121.772 122.820 0.311 0.000 1.929 204 A HA -0.129 4.191 4.320 0.001 0.000 0.216 204 A C 2.333 180.041 177.584 0.207 0.000 1.176 204 A CA 1.575 53.794 52.037 0.303 0.000 0.628 204 A CB -1.291 17.883 19.000 0.290 0.000 0.816 204 A HN 0.425 nan 8.150 nan 0.000 0.444 205 S N -0.236 115.535 115.700 0.119 0.000 2.356 205 S HA -0.085 4.386 4.470 0.001 0.000 0.223 205 S C 1.918 176.497 174.600 -0.035 0.000 1.032 205 S CA 1.386 59.616 58.200 0.049 0.000 1.005 205 S CB -0.497 62.728 63.200 0.042 0.000 0.867 205 S HN 0.486 nan 8.310 nan 0.000 0.449 206 L N 0.971 122.145 121.223 -0.080 0.000 2.191 206 L HA -0.030 4.310 4.340 0.001 0.000 0.212 206 L C 2.732 179.496 176.870 -0.178 0.000 1.103 206 L CA 1.097 55.853 54.840 -0.139 0.000 0.769 206 L CB -0.569 41.374 42.059 -0.192 0.000 0.908 206 L HN 0.427 nan 8.230 nan 0.000 0.438 207 A N -0.620 122.092 122.820 -0.180 0.000 2.169 207 A HA 0.267 4.587 4.320 0.001 0.000 0.212 207 A C 1.759 179.222 177.584 -0.201 0.000 1.153 207 A CA 0.917 52.875 52.037 -0.131 0.000 0.756 207 A CB -0.193 18.820 19.000 0.022 0.000 0.813 207 A HN 0.513 nan 8.150 nan 0.000 0.471 208 G N -2.517 106.151 108.800 -0.220 0.000 2.168 208 G HA2 -0.165 3.795 3.960 0.001 0.000 0.197 208 G HA3 -0.165 3.795 3.960 0.001 0.000 0.197 208 G C -0.154 174.446 174.900 -0.499 0.000 0.997 208 G CA -0.088 44.782 45.100 -0.383 0.000 0.658 208 G HN 0.303 nan 8.290 nan 0.000 0.513 209 F N 1.010 120.992 119.950 0.053 0.000 2.450 209 F HA 0.529 5.057 4.527 0.001 0.000 0.332 209 F C 1.211 177.078 175.800 0.112 0.000 1.093 209 F CA -0.693 57.379 58.000 0.121 0.000 1.003 209 F CB 1.361 40.461 39.000 0.168 0.000 1.151 209 F HN -0.089 nan 8.300 nan 0.000 0.474 210 D N 0.698 121.264 120.400 0.277 0.000 2.190 210 D HA -0.131 4.509 4.640 0.001 0.000 0.200 210 D C 0.050 176.433 176.300 0.138 0.000 0.992 210 D CA 1.653 55.724 54.000 0.118 0.000 0.854 210 D CB -0.030 40.763 40.800 -0.012 0.000 0.936 210 D HN 0.560 nan 8.370 nan 0.000 0.462 211 K N -2.342 118.217 120.400 0.265 0.000 2.625 211 K HA 0.423 4.744 4.320 0.001 0.000 0.284 211 K C -3.308 173.489 176.600 0.329 0.000 0.984 211 K CA -1.774 54.656 56.287 0.239 0.000 0.865 211 K CB 1.084 33.673 32.500 0.149 0.000 1.468 211 K HN -0.362 nan 8.250 nan 0.000 0.407 212 P HA -0.062 nan 4.420 nan 0.000 0.266 212 P C -0.470 176.850 177.300 0.034 0.000 1.180 212 P CA 0.115 63.280 63.100 0.108 0.000 0.765 212 P CB 0.236 32.000 31.700 0.107 0.000 0.806 213 I N -0.429 120.030 120.570 -0.186 0.000 2.707 213 I HA 0.529 4.699 4.170 0.001 0.000 0.309 213 I C -0.349 175.715 176.117 -0.088 0.000 1.001 213 I CA -1.494 59.598 61.300 -0.346 0.000 1.129 213 I CB 1.287 38.861 38.000 -0.709 0.000 1.308 213 I HN 0.042 nan 8.210 nan 0.000 0.466 214 L N 3.464 124.587 121.223 -0.167 0.000 2.417 214 L HA 0.318 4.658 4.340 0.001 0.000 0.268 214 L C -0.115 176.627 176.870 -0.214 0.000 1.158 214 L CA 0.330 55.108 54.840 -0.103 0.000 0.819 214 L CB 0.130 42.113 42.059 -0.128 0.000 1.112 214 L HN 0.512 nan 8.230 nan 0.000 0.458 215 H N 3.110 121.863 119.070 -0.528 0.000 3.001 215 H HA 0.143 4.700 4.556 0.001 0.000 0.334 215 H C 1.239 176.321 175.328 -0.410 0.000 1.034 215 H CA 0.751 56.421 56.048 -0.629 0.000 1.420 215 H CB 0.505 29.992 29.762 -0.458 0.000 1.405 215 H HN 0.806 nan 8.280 nan 0.000 0.593 216 G N 2.817 111.413 108.800 -0.340 0.000 2.440 216 G HA2 -0.232 3.728 3.960 0.001 0.000 0.218 216 G HA3 -0.232 3.728 3.960 0.001 0.000 0.218 216 G C 1.505 176.184 174.900 -0.368 0.000 1.154 216 G CA 0.493 45.226 45.100 -0.612 0.000 0.767 216 G HN 0.603 nan 8.290 nan 0.000 0.552 217 L N -0.087 120.982 121.223 -0.256 0.000 2.353 217 L HA -0.072 4.269 4.340 0.001 0.000 0.220 217 L C 2.889 179.770 176.870 0.017 0.000 1.133 217 L CA 0.377 55.239 54.840 0.035 0.000 0.798 217 L CB -0.355 41.813 42.059 0.182 0.000 0.922 217 L HN 0.435 nan 8.230 nan 0.000 0.445 218 C N -0.335 118.714 119.300 -0.417 0.000 2.500 218 C HA -0.119 4.342 4.460 0.001 0.000 0.279 218 C C 2.943 177.894 174.990 -0.065 0.000 1.288 218 C CA 1.401 59.972 59.018 -0.745 0.000 1.710 218 C CB -0.531 26.581 27.740 -1.045 0.000 2.052 218 C HN 0.513 nan 8.230 nan 0.000 0.488 219 T N 0.704 115.255 114.554 -0.005 0.000 2.720 219 T HA -0.184 4.166 4.350 0.001 0.000 0.268 219 T C 1.435 176.292 174.700 0.262 0.000 1.037 219 T CA 1.966 64.120 62.100 0.091 0.000 1.144 219 T CB -0.623 68.282 68.868 0.061 0.000 0.864 219 T HN 0.634 nan 8.240 nan 0.000 0.444 220 F N 2.173 122.217 119.950 0.157 0.000 2.095 220 F HA -0.051 4.477 4.527 0.001 0.000 0.298 220 F C 2.431 178.296 175.800 0.109 0.000 1.104 220 F CA 1.509 59.633 58.000 0.207 0.000 1.232 220 F CB -0.893 38.278 39.000 0.284 0.000 0.987 220 F HN 0.173 nan 8.300 nan 0.000 0.475 221 G N -0.540 108.385 108.800 0.209 0.000 2.440 221 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 221 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 221 G C 1.627 176.421 174.900 -0.178 0.000 1.154 221 G CA 0.945 46.032 45.100 -0.020 0.000 0.767 221 G HN 0.399 nan 8.290 nan 0.000 0.552 222 F N 1.676 121.511 119.950 -0.191 0.000 2.026 222 F HA -0.102 4.425 4.527 0.001 0.000 0.296 222 F C 3.218 178.892 175.800 -0.209 0.000 1.133 222 F CA 1.892 59.780 58.000 -0.186 0.000 1.188 222 F CB -0.566 38.353 39.000 -0.135 0.000 0.968 222 F HN 0.091 nan 8.300 nan 0.000 0.476 223 S N -0.059 115.651 115.700 0.016 0.000 2.365 223 S HA -0.266 4.204 4.470 0.001 0.000 0.225 223 S C 2.258 176.577 174.600 -0.469 0.000 1.039 223 S CA 1.175 59.245 58.200 -0.216 0.000 1.033 223 S CB -0.892 62.194 63.200 -0.190 0.000 0.887 223 S HN 0.415 nan 8.310 nan 0.000 0.447 224 A N 1.601 124.119 122.820 -0.503 0.000 1.908 224 A HA -0.145 4.175 4.320 0.001 0.000 0.218 224 A C 2.093 179.531 177.584 -0.243 0.000 1.181 224 A CA 1.685 53.460 52.037 -0.436 0.000 0.627 224 A CB -0.583 18.125 19.000 -0.487 0.000 0.818 224 A HN 0.439 nan 8.150 nan 0.000 0.445 225 R N -1.020 119.310 120.500 -0.284 0.000 2.096 225 R HA -0.138 4.202 4.340 0.001 0.000 0.235 225 R C 2.286 178.476 176.300 -0.183 0.000 1.127 225 R CA 1.226 57.151 56.100 -0.290 0.000 0.968 225 R CB -0.134 29.937 30.300 -0.381 0.000 0.861 225 R HN 0.325 nan 8.270 nan 0.000 0.440 226 R N -0.059 120.349 120.500 -0.154 0.000 2.062 226 R HA -0.044 4.297 4.340 0.001 0.000 0.229 226 R C 2.291 178.558 176.300 -0.054 0.000 1.128 226 R CA 1.008 57.053 56.100 -0.092 0.000 0.960 226 R CB -0.941 29.317 30.300 -0.072 0.000 0.855 226 R HN 0.144 nan 8.270 nan 0.000 0.432 227 V N 2.101 121.963 119.914 -0.086 0.000 2.332 227 V HA -0.248 3.872 4.120 0.001 0.000 0.248 227 V C 2.479 178.636 176.094 0.105 0.000 1.055 227 V CA 1.719 64.037 62.300 0.029 0.000 1.038 227 V CB -0.673 31.070 31.823 -0.134 0.000 0.651 227 V HN 0.176 nan 8.190 nan 0.000 0.450 228 L N 0.889 122.168 121.223 0.094 0.000 2.042 228 L HA -0.261 4.080 4.340 0.001 0.000 0.210 228 L C 2.586 179.513 176.870 0.095 0.000 1.076 228 L CA 2.695 57.630 54.840 0.157 0.000 0.749 228 L CB -0.739 41.394 42.059 0.122 0.000 0.893 228 L HN 0.638 nan 8.230 nan 0.000 0.432 229 Q N -1.697 118.125 119.800 0.038 0.000 2.269 229 Q HA -0.196 4.145 4.340 0.001 0.000 0.201 229 Q C 2.106 178.075 176.000 -0.051 0.000 0.946 229 Q CA 1.104 56.920 55.803 0.020 0.000 0.877 229 Q CB -0.317 28.433 28.738 0.019 0.000 0.963 229 Q HN 0.591 nan 8.270 nan 0.000 0.472 230 Q N 0.181 119.923 119.800 -0.097 0.000 2.163 230 Q HA 0.044 4.384 4.340 0.001 0.000 0.198 230 Q C 0.363 176.032 176.000 -0.553 0.000 0.954 230 Q CA 1.287 56.891 55.803 -0.332 0.000 0.851 230 Q CB 0.214 28.720 28.738 -0.388 0.000 0.928 230 Q HN 0.482 nan 8.270 nan 0.000 0.459 231 F N -1.414 118.526 119.950 -0.016 0.000 2.683 231 F HA 0.524 5.052 4.527 0.001 0.000 0.306 231 F C 0.604 176.400 175.800 -0.006 0.000 1.102 231 F CA 0.186 58.179 58.000 -0.012 0.000 1.244 231 F CB 1.173 40.163 39.000 -0.017 0.000 1.029 231 F HN 0.121 nan 8.300 nan 0.000 0.545 232 A N -0.944 121.946 122.820 0.116 0.000 2.665 232 A HA 0.224 4.544 4.320 0.001 0.000 0.268 232 A C 0.349 177.974 177.584 0.068 0.000 1.044 232 A CA -0.203 51.892 52.037 0.096 0.000 0.993 232 A CB 0.017 19.085 19.000 0.113 0.000 1.229 232 A HN 0.153 nan 8.150 nan 0.000 0.576 233 D N 1.034 121.456 120.400 0.036 0.000 2.708 233 D HA -0.216 4.424 4.640 0.001 0.000 0.236 233 D C 0.180 176.511 176.300 0.051 0.000 1.146 233 D CA 1.363 55.377 54.000 0.023 0.000 0.662 233 D CB -1.657 39.151 40.800 0.013 0.000 1.059 233 D HN 0.793 nan 8.370 nan 0.000 0.428 234 N N -0.287 118.470 118.700 0.095 0.000 2.681 234 N HA -0.237 4.504 4.740 0.001 0.000 0.250 234 N C -0.431 175.167 175.510 0.147 0.000 1.133 234 N CA 0.801 53.957 53.050 0.177 0.000 0.732 234 N CB -0.296 38.281 38.487 0.150 0.000 1.107 234 N HN 0.298 nan 8.380 nan 0.000 0.559 235 D N 0.833 121.299 120.400 0.111 0.000 2.483 235 D HA 0.176 4.817 4.640 0.001 0.000 0.220 235 D C 1.280 177.653 176.300 0.121 0.000 1.173 235 D CA -0.229 53.824 54.000 0.089 0.000 0.964 235 D CB 0.599 41.438 40.800 0.066 0.000 1.046 235 D HN -0.022 nan 8.370 nan 0.000 0.517 236 V N 3.073 123.061 119.914 0.124 0.000 2.363 236 V HA -0.358 3.762 4.120 0.001 0.000 0.254 236 V C 2.555 178.720 176.094 0.119 0.000 1.074 236 V CA 2.356 64.721 62.300 0.109 0.000 1.069 236 V CB -0.901 30.967 31.823 0.074 0.000 0.659 236 V HN 0.661 nan 8.190 nan 0.000 0.455 237 S N 0.561 116.317 115.700 0.094 0.000 2.419 237 S HA -0.195 4.276 4.470 0.001 0.000 0.233 237 S C 1.870 176.528 174.600 0.096 0.000 1.016 237 S CA 1.271 59.523 58.200 0.087 0.000 0.974 237 S CB -0.481 62.757 63.200 0.063 0.000 0.786 237 S HN 0.688 nan 8.310 nan 0.000 0.492 238 R N -0.545 120.018 120.500 0.106 0.000 2.297 238 R HA 0.274 4.614 4.340 0.001 0.000 0.197 238 R C -0.388 175.962 176.300 0.083 0.000 0.943 238 R CA -0.058 56.090 56.100 0.079 0.000 1.038 238 R CB -0.162 30.177 30.300 0.064 0.000 0.957 238 R HN 0.424 nan 8.270 nan 0.000 0.484 239 F N 2.251 122.196 119.950 -0.009 0.000 2.464 239 F HA 0.123 4.651 4.527 0.001 0.000 0.353 239 F C 0.999 176.772 175.800 -0.046 0.000 1.191 239 F CA -0.123 57.857 58.000 -0.033 0.000 1.147 239 F CB 0.471 39.443 39.000 -0.047 0.000 1.294 239 F HN -0.237 nan 8.300 nan 0.000 0.583 240 K N 3.608 123.969 120.400 -0.065 0.000 2.099 240 K HA 0.423 4.743 4.320 0.001 0.000 0.203 240 K C 0.201 176.765 176.600 -0.061 0.000 1.047 240 K CA 0.744 57.008 56.287 -0.039 0.000 0.963 240 K CB 0.188 32.642 32.500 -0.077 0.000 0.759 240 K HN 0.533 nan 8.250 nan 0.000 0.451 241 A N 0.509 123.221 122.820 -0.179 0.000 2.608 241 A HA 0.538 4.858 4.320 0.001 0.000 0.292 241 A C -1.537 175.860 177.584 -0.313 0.000 1.066 241 A CA -0.737 51.166 52.037 -0.223 0.000 0.676 241 A CB 1.612 20.480 19.000 -0.220 0.000 1.277 241 A HN -0.007 nan 8.150 nan 0.000 0.413 242 V N -0.972 118.714 119.914 -0.381 0.000 2.971 242 V HA 0.980 5.100 4.120 0.001 0.000 0.309 242 V C -1.191 174.613 176.094 -0.482 0.000 1.130 242 V CA -0.777 61.303 62.300 -0.367 0.000 0.964 242 V CB 1.844 33.622 31.823 -0.075 0.000 1.029 242 V HN 1.382 nan 8.190 nan 0.000 0.427 243 K N 3.310 123.332 120.400 -0.630 0.000 2.468 243 K HA 0.963 5.284 4.320 0.001 0.000 0.252 243 K C -0.943 175.455 176.600 -0.336 0.000 0.932 243 K CA 0.356 56.377 56.287 -0.443 0.000 0.794 243 K CB 1.968 34.111 32.500 -0.596 0.000 1.241 243 K HN 1.851 nan 8.250 nan 0.000 0.428 244 A N 3.220 125.905 122.820 -0.225 0.000 2.572 244 A HA 0.757 5.077 4.320 0.001 0.000 0.295 244 A C -1.605 175.669 177.584 -0.515 0.000 1.072 244 A CA -0.844 50.993 52.037 -0.334 0.000 0.691 244 A CB 1.509 20.459 19.000 -0.084 0.000 1.291 244 A HN 0.718 nan 8.150 nan 0.000 0.404 245 R N 1.221 121.427 120.500 -0.491 0.000 2.494 245 R HA 0.658 4.998 4.340 0.001 0.000 0.305 245 R C -1.754 174.279 176.300 -0.443 0.000 0.959 245 R CA -0.484 55.353 56.100 -0.437 0.000 0.864 245 R CB 0.695 30.864 30.300 -0.219 0.000 1.159 245 R HN 0.525 nan 8.270 nan 0.000 0.446 246 F N 2.813 122.708 119.950 -0.092 0.000 2.396 246 F HA 0.506 5.034 4.527 0.001 0.000 0.343 246 F C 0.887 176.655 175.800 -0.054 0.000 1.104 246 F CA 0.023 57.975 58.000 -0.080 0.000 1.161 246 F CB 1.661 40.586 39.000 -0.125 0.000 1.146 246 F HN 0.716 nan 8.300 nan 0.000 0.522 247 A N 3.268 126.182 122.820 0.157 0.000 3.474 247 A HA 0.486 4.806 4.320 0.001 0.000 0.187 247 A C 0.099 177.731 177.584 0.080 0.000 1.195 247 A CA -0.632 51.453 52.037 0.081 0.000 1.405 247 A CB 0.254 19.282 19.000 0.046 0.000 1.629 247 A HN 0.563 nan 8.150 nan 0.000 0.632 248 K N 0.785 121.224 120.400 0.065 0.000 2.336 248 K HA 0.303 4.624 4.320 0.001 0.000 0.262 248 K C -2.409 174.208 176.600 0.028 0.000 0.992 248 K CA -1.105 55.220 56.287 0.064 0.000 0.927 248 K CB -0.247 32.296 32.500 0.073 0.000 0.956 248 K HN 0.269 nan 8.250 nan 0.000 0.495 249 P HA 0.100 nan 4.420 nan 0.000 0.274 249 P C -0.934 176.226 177.300 -0.232 0.000 1.246 249 P CA -0.402 62.584 63.100 -0.190 0.000 0.795 249 P CB 0.632 32.149 31.700 -0.305 0.000 1.006 250 V N 1.572 121.265 119.914 -0.370 0.000 2.656 250 V HA 0.350 4.470 4.120 0.001 0.000 0.307 250 V C -0.982 174.861 176.094 -0.419 0.000 1.051 250 V CA -0.487 61.660 62.300 -0.255 0.000 0.893 250 V CB 1.370 33.096 31.823 -0.162 0.000 0.999 250 V HN 0.372 nan 8.190 nan 0.000 0.426 251 Y N 4.037 124.310 120.300 -0.044 0.000 2.341 251 Y HA 0.466 5.017 4.550 0.001 0.000 0.337 251 Y C -2.210 173.668 175.900 -0.037 0.000 1.014 251 Y CA -2.954 55.127 58.100 -0.032 0.000 1.111 251 Y CB 1.385 39.841 38.460 -0.006 0.000 1.194 251 Y HN 0.444 nan 8.280 nan 0.000 0.462 252 P HA -0.009 nan 4.420 nan 0.000 0.257 252 P C 0.786 178.120 177.300 0.057 0.000 1.162 252 P CA 2.071 65.201 63.100 0.049 0.000 0.762 252 P CB 0.310 32.051 31.700 0.069 0.000 0.753 253 G N 2.019 110.828 108.800 0.015 0.000 2.391 253 G HA2 -0.183 3.777 3.960 0.001 0.000 0.204 253 G HA3 -0.183 3.777 3.960 0.001 0.000 0.204 253 G C 0.253 175.154 174.900 0.001 0.000 1.012 253 G CA -0.467 44.642 45.100 0.015 0.000 0.651 253 G HN 0.528 nan 8.290 nan 0.000 0.494 254 Q N 0.599 120.405 119.800 0.010 0.000 2.651 254 Q HA 0.488 4.829 4.340 0.001 0.000 0.224 254 Q C -0.357 175.614 176.000 -0.049 0.000 1.094 254 Q CA 0.833 56.638 55.803 0.003 0.000 1.018 254 Q CB 0.357 29.122 28.738 0.045 0.000 1.292 254 Q HN 0.228 nan 8.270 nan 0.000 0.588 255 T N 1.427 115.957 114.554 -0.041 0.000 2.770 255 T HA 0.424 4.774 4.350 0.001 0.000 0.283 255 T C -0.204 174.454 174.700 -0.070 0.000 0.988 255 T CA -0.562 61.501 62.100 -0.062 0.000 0.957 255 T CB 0.389 69.239 68.868 -0.031 0.000 0.930 255 T HN 0.266 nan 8.240 nan 0.000 0.443 256 L N 3.152 124.302 121.223 -0.122 0.000 2.395 256 L HA 0.446 4.787 4.340 0.001 0.000 0.269 256 L C 0.547 177.395 176.870 -0.037 0.000 1.133 256 L CA -0.412 54.368 54.840 -0.101 0.000 0.812 256 L CB 0.691 42.632 42.059 -0.196 0.000 1.125 256 L HN 0.523 nan 8.230 nan 0.000 0.452 257 Q N 1.299 121.099 119.800 -0.001 0.000 2.397 257 Q HA 0.280 4.621 4.340 0.001 0.000 0.260 257 Q C -1.349 174.681 176.000 0.050 0.000 1.002 257 Q CA -0.361 55.453 55.803 0.018 0.000 0.716 257 Q CB 1.674 30.425 28.738 0.021 0.000 1.258 257 Q HN 0.580 nan 8.270 nan 0.000 0.477 258 T N 3.382 117.965 114.554 0.048 0.000 2.762 258 T HA 0.234 4.584 4.350 0.001 0.000 0.303 258 T C -0.553 174.184 174.700 0.062 0.000 0.977 258 T CA -0.413 61.740 62.100 0.088 0.000 0.961 258 T CB 0.461 69.355 68.868 0.044 0.000 0.944 258 T HN 0.431 nan 8.240 nan 0.000 0.481 259 E N 3.939 124.194 120.200 0.091 0.000 2.227 259 E HA 0.473 4.824 4.350 0.001 0.000 0.282 259 E C -0.412 176.131 176.600 -0.095 0.000 1.015 259 E CA -0.345 55.993 56.400 -0.104 0.000 0.823 259 E CB 1.149 30.762 29.700 -0.144 0.000 1.081 259 E HN 0.520 nan 8.360 nan 0.000 0.396 260 M N 2.393 121.820 119.600 -0.289 0.000 2.464 260 M HA 0.471 4.951 4.480 0.001 0.000 0.308 260 M C -1.161 174.964 176.300 -0.291 0.000 1.127 260 M CA -0.654 54.617 55.300 -0.048 0.000 0.913 260 M CB 2.296 34.999 32.600 0.173 0.000 1.689 260 M HN 0.367 nan 8.290 nan 0.000 0.445 261 W N 2.129 123.436 121.300 0.011 0.000 2.619 261 W HA 0.422 5.082 4.660 0.001 0.000 0.327 261 W C -0.639 175.792 176.519 -0.147 0.000 1.027 261 W CA -0.759 56.567 57.345 -0.033 0.000 1.233 261 W CB 1.766 31.216 29.460 -0.016 0.000 1.370 261 W HN 0.537 nan 8.180 nan 0.000 0.453 262 K N 3.091 123.465 120.400 -0.043 0.000 2.248 262 K HA 0.165 4.485 4.320 0.001 0.000 0.281 262 K C -0.194 176.420 176.600 0.023 0.000 1.054 262 K CA 0.106 56.294 56.287 -0.166 0.000 0.903 262 K CB 0.890 33.257 32.500 -0.221 0.000 1.077 262 K HN 0.306 nan 8.250 nan 0.000 0.474 263 E N 3.759 123.991 120.200 0.054 0.000 2.795 263 E HA 0.195 4.546 4.350 0.001 0.000 0.226 263 E C 0.402 177.013 176.600 0.019 0.000 1.088 263 E CA -0.100 56.339 56.400 0.064 0.000 0.812 263 E CB 1.143 30.923 29.700 0.134 0.000 1.328 263 E HN 1.036 nan 8.360 nan 0.000 0.410 264 G N 3.940 112.743 108.800 0.005 0.000 2.536 264 G HA2 -0.393 3.568 3.960 0.001 0.000 0.277 264 G HA3 -0.393 3.568 3.960 0.001 0.000 0.277 264 G C 0.653 175.540 174.900 -0.022 0.000 1.155 264 G CA 0.356 45.453 45.100 -0.006 0.000 0.960 264 G HN 0.490 nan 8.290 nan 0.000 0.544 265 N N 0.701 119.378 118.700 -0.038 0.000 2.280 265 N HA 0.230 4.971 4.740 0.001 0.000 0.192 265 N C 0.773 176.228 175.510 -0.091 0.000 1.109 265 N CA 0.211 53.230 53.050 -0.052 0.000 0.855 265 N CB 0.441 38.901 38.487 -0.044 0.000 0.974 265 N HN 0.521 nan 8.380 nan 0.000 0.482 266 R N 1.645 122.079 120.500 -0.110 0.000 2.295 266 R HA 0.293 4.634 4.340 0.001 0.000 0.324 266 R C -1.172 175.028 176.300 -0.166 0.000 0.968 266 R CA -0.473 55.521 56.100 -0.178 0.000 0.837 266 R CB 0.499 30.618 30.300 -0.301 0.000 1.133 266 R HN -0.066 nan 8.270 nan 0.000 0.450 267 I N 5.816 126.287 120.570 -0.164 0.000 2.306 267 I HA 0.221 4.392 4.170 0.001 0.000 0.288 267 I C 0.370 176.515 176.117 0.046 0.000 1.036 267 I CA -0.514 60.693 61.300 -0.155 0.000 1.221 267 I CB 0.658 38.487 38.000 -0.285 0.000 1.385 267 I HN 0.617 nan 8.210 nan 0.000 0.472 268 H N 6.978 126.137 119.070 0.148 0.000 2.629 268 H HA 0.418 4.975 4.556 0.001 0.000 0.357 268 H C -0.552 175.072 175.328 0.494 0.000 1.121 268 H CA 0.188 56.380 56.048 0.240 0.000 1.406 268 H CB 1.474 31.280 29.762 0.073 0.000 1.456 268 H HN 0.521 nan 8.280 nan 0.000 0.579 269 F N -0.305 119.851 119.950 0.343 0.000 2.668 269 F HA 0.445 4.972 4.527 0.001 0.000 0.309 269 F C -1.459 174.520 175.800 0.299 0.000 1.117 269 F CA -0.988 57.231 58.000 0.366 0.000 0.951 269 F CB 1.874 40.976 39.000 0.170 0.000 1.323 269 F HN 0.390 nan 8.300 nan 0.000 0.451 270 Q N 1.120 121.209 119.800 0.481 0.000 2.389 270 Q HA 0.691 5.032 4.340 0.001 0.000 0.277 270 Q C -1.777 174.415 176.000 0.320 0.000 1.082 270 Q CA -0.850 55.109 55.803 0.260 0.000 0.810 270 Q CB 2.905 31.844 28.738 0.335 0.000 1.374 270 Q HN 0.916 nan 8.270 nan 0.000 0.422 271 T N 2.653 117.340 114.554 0.223 0.000 2.848 271 T HA 0.558 4.908 4.350 0.001 0.000 0.285 271 T C -0.936 173.836 174.700 0.120 0.000 0.995 271 T CA -0.726 61.491 62.100 0.195 0.000 0.970 271 T CB 1.468 70.470 68.868 0.223 0.000 0.976 271 T HN 0.422 nan 8.240 nan 0.000 0.441 272 K N 0.987 121.441 120.400 0.090 0.000 2.349 272 K HA 0.792 5.113 4.320 0.001 0.000 0.243 272 K C -1.177 175.445 176.600 0.037 0.000 1.058 272 K CA -1.046 55.280 56.287 0.064 0.000 0.871 272 K CB 2.025 34.564 32.500 0.064 0.000 1.337 272 K HN 0.223 nan 8.250 nan 0.000 0.469 273 V N 2.629 122.564 119.914 0.035 0.000 2.284 273 V HA 0.084 4.204 4.120 0.001 0.000 0.274 273 V C -0.360 175.748 176.094 0.024 0.000 1.023 273 V CA -0.658 61.655 62.300 0.023 0.000 0.808 273 V CB 1.087 32.934 31.823 0.040 0.000 1.035 273 V HN 0.574 nan 8.190 nan 0.000 0.445 274 Q N 4.067 123.875 119.800 0.013 0.000 2.320 274 Q HA 0.073 4.414 4.340 0.001 0.000 0.262 274 Q C 0.210 176.217 176.000 0.012 0.000 1.225 274 Q CA 1.093 56.903 55.803 0.012 0.000 0.916 274 Q CB 0.344 29.085 28.738 0.004 0.000 1.417 274 Q HN 0.947 nan 8.270 nan 0.000 0.462 275 E N 0.931 121.142 120.200 0.018 0.000 1.187 275 E HA -0.113 4.237 4.350 0.001 0.000 0.210 275 E C 0.444 177.056 176.600 0.021 0.000 1.048 275 E CA 0.913 57.322 56.400 0.016 0.000 0.985 275 E CB -0.427 29.283 29.700 0.017 0.000 4.809 275 E HN 0.697 nan 8.360 nan 0.000 0.633 276 T N -2.935 111.638 114.554 0.031 0.000 2.969 276 T HA 0.385 4.736 4.350 0.001 0.000 0.258 276 T C 1.586 176.308 174.700 0.037 0.000 0.962 276 T CA 0.980 63.101 62.100 0.036 0.000 0.903 276 T CB 1.173 70.072 68.868 0.053 0.000 1.177 276 T HN 0.576 nan 8.240 nan 0.000 0.511 277 G N 1.970 110.792 108.800 0.037 0.000 2.189 277 G HA2 -0.224 3.736 3.960 0.001 0.000 0.267 277 G HA3 -0.224 3.736 3.960 0.001 0.000 0.267 277 G C -0.262 174.665 174.900 0.046 0.000 0.975 277 G CA 0.227 45.350 45.100 0.038 0.000 0.644 277 G HN 0.621 nan 8.290 nan 0.000 0.537 278 D N 0.039 120.470 120.400 0.051 0.000 2.423 278 D HA 0.286 4.926 4.640 0.001 0.000 0.238 278 D C 1.060 177.394 176.300 0.056 0.000 1.142 278 D CA 0.230 54.263 54.000 0.056 0.000 0.884 278 D CB 0.787 41.628 40.800 0.069 0.000 1.199 278 D HN 0.290 nan 8.370 nan 0.000 0.438 279 I N 1.996 122.598 120.570 0.054 0.000 2.312 279 I HA -0.027 4.144 4.170 0.001 0.000 0.291 279 I C 1.543 177.695 176.117 0.058 0.000 1.031 279 I CA -0.434 60.900 61.300 0.057 0.000 1.293 279 I CB 1.413 39.441 38.000 0.047 0.000 1.403 279 I HN 0.220 nan 8.210 nan 0.000 0.484 280 V N 5.333 125.289 119.914 0.069 0.000 3.431 280 V HA 0.359 4.480 4.120 0.001 0.000 0.253 280 V C 0.643 176.809 176.094 0.119 0.000 1.184 280 V CA 0.531 62.880 62.300 0.081 0.000 1.104 280 V CB 0.078 31.939 31.823 0.064 0.000 0.799 280 V HN 0.509 nan 8.190 nan 0.000 0.462 281 I N 1.851 122.479 120.570 0.096 0.000 2.534 281 I HA 0.590 4.760 4.170 0.001 0.000 0.288 281 I C -0.533 175.557 176.117 -0.045 0.000 1.077 281 I CA -0.178 61.151 61.300 0.047 0.000 1.051 281 I CB 2.278 40.358 38.000 0.134 0.000 1.234 281 I HN 0.346 nan 8.210 nan 0.000 0.425 282 S N 3.996 119.621 115.700 -0.124 0.000 2.634 282 S HA 0.499 4.970 4.470 0.001 0.000 0.296 282 S C 0.018 174.490 174.600 -0.214 0.000 1.104 282 S CA -0.733 57.383 58.200 -0.139 0.000 0.920 282 S CB 1.893 65.044 63.200 -0.082 0.000 1.111 282 S HN 0.708 nan 8.310 nan 0.000 0.493 283 N N 0.023 118.613 118.700 -0.184 0.000 2.708 283 N HA -0.181 4.560 4.740 0.001 0.000 0.251 283 N C 0.044 175.434 175.510 -0.200 0.000 1.017 283 N CA 1.071 54.028 53.050 -0.155 0.000 0.742 283 N CB -1.613 36.810 38.487 -0.107 0.000 0.943 283 N HN 1.008 nan 8.380 nan 0.000 0.539 284 A N 0.012 122.583 122.820 -0.415 0.000 2.269 284 A HA 0.835 5.155 4.320 0.001 0.000 0.327 284 A C -0.136 177.194 177.584 -0.424 0.000 1.112 284 A CA -0.391 51.251 52.037 -0.658 0.000 0.865 284 A CB 1.110 19.238 19.000 -1.454 0.000 1.227 284 A HN 0.459 nan 8.150 nan 0.000 0.498 285 Y N -2.919 117.208 120.300 -0.288 0.000 2.779 285 Y HA 0.621 5.172 4.550 0.001 0.000 0.340 285 Y C -1.438 174.489 175.900 0.045 0.000 1.252 285 Y CA -1.228 56.826 58.100 -0.076 0.000 1.072 285 Y CB 0.922 39.183 38.460 -0.332 0.000 1.343 285 Y HN 1.281 nan 8.280 nan 0.000 0.450 286 V N 1.860 121.879 119.914 0.176 0.000 2.752 286 V HA 0.499 4.620 4.120 0.001 0.000 0.302 286 V C -1.878 174.152 176.094 -0.108 0.000 1.133 286 V CA -0.467 61.758 62.300 -0.125 0.000 0.919 286 V CB 1.748 33.348 31.823 -0.372 0.000 1.026 286 V HN 0.875 nan 8.190 nan 0.000 0.429 287 D N 6.519 126.852 120.400 -0.113 0.000 2.225 287 D HA 0.562 5.202 4.640 0.001 0.000 0.248 287 D C -0.069 176.104 176.300 -0.213 0.000 1.096 287 D CA 0.212 54.143 54.000 -0.114 0.000 0.863 287 D CB 2.010 42.792 40.800 -0.029 0.000 1.156 287 D HN 0.566 nan 8.370 nan 0.000 0.450 288 L N 0.725 121.856 121.223 -0.154 0.000 2.299 288 L HA 0.770 5.111 4.340 0.001 0.000 0.268 288 L C 0.544 177.380 176.870 -0.057 0.000 1.012 288 L CA -1.018 53.750 54.840 -0.120 0.000 0.816 288 L CB 1.170 43.180 42.059 -0.082 0.000 1.355 288 L HN 0.332 nan 8.230 nan 0.000 0.457 289 A N 0.000 122.806 122.820 -0.024 0.000 2.254 289 A HA 0.000 4.321 4.320 0.001 0.000 0.244 289 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 289 A CB 0.000 19.006 19.000 0.009 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486