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 3cwb_1_R DATA FIRST_RESID 1 DATA SEQUENCE VHNDVTVPDF SAYRREDVMD ATTSSQTSSE DRKGFSYLVT ATACVATAYA DATA SEQUENCE AKNVVTQFIS SLSASADVLA LSKIEIKLSD IPEGKNVAFK WRGKPLFVRH DATA SEQUENCE RTQAEINQEA EVDVSKLRDP QHDLDRVKKP EWVILVGVCT HLGcVPIANS DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPYNL EVPTYQFVGD DLVVVG 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.127 176.094 0.055 0.000 1.182 1 V CA 0.000 62.332 62.300 0.054 0.000 1.235 1 V CB 0.000 31.837 31.823 0.023 0.000 1.184 2 H N 1.782 120.855 119.070 0.005 0.000 2.556 2 H HA 0.230 4.786 4.556 0.000 0.000 0.273 2 H C 0.535 175.867 175.328 0.006 0.000 1.030 2 H CA 1.150 57.202 56.048 0.006 0.000 1.156 2 H CB -0.178 29.588 29.762 0.007 0.000 1.326 2 H HN 0.736 nan 8.280 nan 0.000 0.609 3 N N 0.800 119.261 118.700 -0.399 0.000 2.439 3 N HA -0.066 4.674 4.740 0.000 0.000 0.176 3 N C 0.123 175.536 175.510 -0.161 0.000 1.029 3 N CA 0.232 53.057 53.050 -0.374 0.000 0.886 3 N CB 0.213 38.514 38.487 -0.311 0.000 1.057 3 N HN 0.273 nan 8.380 nan 0.000 0.437 4 D N 1.263 121.605 120.400 -0.098 0.000 2.395 4 D HA 0.083 4.723 4.640 0.000 0.000 0.250 4 D C -0.388 175.891 176.300 -0.036 0.000 1.203 4 D CA 0.306 54.275 54.000 -0.053 0.000 0.872 4 D CB 0.104 40.884 40.800 -0.033 0.000 0.941 4 D HN -0.055 nan 8.370 nan 0.000 0.504 5 V N 0.488 120.378 119.914 -0.040 0.000 2.531 5 V HA 0.539 4.659 4.120 0.000 0.000 0.301 5 V C 0.138 176.226 176.094 -0.010 0.000 1.034 5 V CA -0.676 61.617 62.300 -0.013 0.000 0.865 5 V CB 2.089 33.920 31.823 0.012 0.000 0.995 5 V HN 0.164 nan 8.190 nan 0.000 0.424 6 T N 0.780 115.330 114.554 -0.006 0.000 2.916 6 T HA 0.620 4.971 4.350 0.000 0.000 0.305 6 T C -0.682 174.018 174.700 -0.001 0.000 1.119 6 T CA -0.778 61.320 62.100 -0.003 0.000 1.008 6 T CB 1.587 70.446 68.868 -0.016 0.000 1.129 6 T HN 0.247 nan 8.240 nan 0.000 0.480 7 V N 3.855 123.780 119.914 0.018 0.000 2.485 7 V HA 0.185 4.305 4.120 0.000 0.000 0.287 7 V C -1.359 174.697 176.094 -0.064 0.000 1.022 7 V CA -0.738 61.580 62.300 0.030 0.000 1.067 7 V CB -0.564 31.320 31.823 0.101 0.000 0.967 7 V HN 0.819 nan 8.190 nan 0.000 0.479 8 P HA 0.058 nan 4.420 nan 0.000 0.281 8 P C -0.527 176.528 177.300 -0.408 0.000 1.274 8 P CA -0.338 62.583 63.100 -0.298 0.000 0.794 8 P CB 0.316 31.792 31.700 -0.373 0.000 1.201 9 D N -0.741 119.433 120.400 -0.376 0.000 2.347 9 D HA 0.212 4.852 4.640 0.000 0.000 0.235 9 D C -0.652 175.452 176.300 -0.327 0.000 1.149 9 D CA -0.016 53.823 54.000 -0.268 0.000 0.850 9 D CB -0.361 40.352 40.800 -0.146 0.000 1.061 9 D HN 0.165 nan 8.370 nan 0.000 0.487 10 F N 1.871 121.864 119.950 0.073 0.000 2.819 10 F HA 0.144 4.671 4.527 0.000 0.000 0.294 10 F C 1.855 177.697 175.800 0.070 0.000 1.166 10 F CA -0.301 57.789 58.000 0.150 0.000 1.374 10 F CB 0.515 39.611 39.000 0.161 0.000 0.956 10 F HN 0.291 nan 8.300 nan 0.000 0.509 11 S N 0.255 116.006 115.700 0.086 0.000 2.395 11 S HA -0.085 4.385 4.470 0.000 0.000 0.225 11 S C 2.429 176.993 174.600 -0.061 0.000 1.027 11 S CA 0.904 59.118 58.200 0.023 0.000 0.965 11 S CB -0.084 63.106 63.200 -0.017 0.000 0.812 11 S HN 0.482 nan 8.310 nan 0.000 0.482 12 A N 0.679 123.370 122.820 -0.216 0.000 1.948 12 A HA -0.136 4.184 4.320 0.000 0.000 0.220 12 A C 1.588 178.939 177.584 -0.388 0.000 1.177 12 A CA 1.575 53.371 52.037 -0.402 0.000 0.636 12 A CB -0.715 17.865 19.000 -0.701 0.000 0.815 12 A HN 0.640 nan 8.150 nan 0.000 0.449 13 Y N -1.208 119.153 120.300 0.101 0.000 2.449 13 Y HA 0.307 4.857 4.550 0.000 0.000 0.254 13 Y C 1.157 177.090 175.900 0.055 0.000 1.140 13 Y CA -0.537 57.610 58.100 0.079 0.000 1.272 13 Y CB -0.039 38.478 38.460 0.095 0.000 1.114 13 Y HN 0.089 nan 8.280 nan 0.000 0.525 14 R N 1.532 122.135 120.500 0.171 0.000 2.694 14 R HA 0.202 4.542 4.340 0.000 0.000 0.268 14 R C 0.134 176.473 176.300 0.065 0.000 1.061 14 R CA -0.295 55.872 56.100 0.112 0.000 1.133 14 R CB 0.472 30.830 30.300 0.097 0.000 1.020 14 R HN 0.142 nan 8.270 nan 0.000 0.475 15 R N 1.797 122.324 120.500 0.045 0.000 2.438 15 R HA -0.052 4.288 4.340 0.000 0.000 0.287 15 R C 1.002 177.309 176.300 0.011 0.000 1.077 15 R CA -0.204 55.910 56.100 0.022 0.000 1.034 15 R CB 0.606 30.913 30.300 0.011 0.000 0.993 15 R HN 0.736 nan 8.270 nan 0.000 0.459 16 E N 1.839 122.038 120.200 -0.002 0.000 2.114 16 E HA -0.268 4.082 4.350 0.000 0.000 0.199 16 E C 0.374 176.969 176.600 -0.008 0.000 1.008 16 E CA 1.857 58.253 56.400 -0.008 0.000 0.810 16 E CB 0.149 29.837 29.700 -0.019 0.000 0.739 16 E HN 0.533 nan 8.360 nan 0.000 0.456 17 D N -0.692 119.700 120.400 -0.013 0.000 2.351 17 D HA -0.111 4.529 4.640 0.000 0.000 0.216 17 D C 0.730 177.028 176.300 -0.003 0.000 0.968 17 D CA 0.862 54.855 54.000 -0.012 0.000 0.899 17 D CB 0.318 41.107 40.800 -0.019 0.000 0.907 17 D HN 0.163 nan 8.370 nan 0.000 0.514 18 V N -1.875 118.041 119.914 0.004 0.000 2.656 18 V HA 0.420 4.540 4.120 0.000 0.000 0.312 18 V C 0.425 176.531 176.094 0.020 0.000 1.181 18 V CA -0.474 61.833 62.300 0.011 0.000 1.250 18 V CB 0.605 32.435 31.823 0.013 0.000 1.468 18 V HN -0.088 nan 8.190 nan 0.000 0.651 19 M N 0.663 120.272 119.600 0.015 0.000 2.421 19 M HA 0.516 4.996 4.480 0.000 0.000 0.258 19 M C 0.354 176.662 176.300 0.013 0.000 1.122 19 M CA 0.712 56.023 55.300 0.018 0.000 1.078 19 M CB 0.609 33.215 32.600 0.009 0.000 1.380 19 M HN 0.551 nan 8.290 nan 0.000 0.499 20 D N 0.797 121.202 120.400 0.009 0.000 2.359 20 D HA 0.407 5.047 4.640 0.000 0.000 0.230 20 D C 0.301 176.606 176.300 0.009 0.000 1.118 20 D CA 0.023 54.026 54.000 0.006 0.000 0.844 20 D CB 1.441 42.242 40.800 0.002 0.000 1.059 20 D HN 0.290 nan 8.370 nan 0.000 0.493 21 A N 3.325 126.152 122.820 0.011 0.000 2.081 21 A HA 0.101 4.421 4.320 0.000 0.000 0.213 21 A C 1.199 178.788 177.584 0.009 0.000 1.374 21 A CA 0.957 53.002 52.037 0.013 0.000 1.203 21 A CB -0.783 18.225 19.000 0.013 0.000 0.786 21 A HN 0.591 nan 8.150 nan 0.000 0.535 22 T N -5.495 109.064 114.554 0.007 0.000 3.253 22 T HA 0.214 4.564 4.350 0.000 0.000 0.299 22 T C 0.089 174.792 174.700 0.005 0.000 0.927 22 T CA 0.452 62.555 62.100 0.005 0.000 0.926 22 T CB -0.102 68.768 68.868 0.003 0.000 1.183 22 T HN 0.170 nan 8.240 nan 0.000 0.557 23 T N 1.709 116.267 114.554 0.005 0.000 2.824 23 T HA 0.622 4.972 4.350 0.000 0.000 0.282 23 T C -0.151 174.552 174.700 0.006 0.000 0.993 23 T CA -0.587 61.516 62.100 0.004 0.000 0.967 23 T CB 1.720 70.589 68.868 0.002 0.000 0.960 23 T HN 0.188 nan 8.240 nan 0.000 0.441 24 S N 1.919 117.622 115.700 0.005 0.000 2.563 24 S HA 0.020 4.490 4.470 0.000 0.000 0.294 24 S C 1.570 176.173 174.600 0.005 0.000 1.279 24 S CA -0.006 58.197 58.200 0.006 0.000 1.069 24 S CB 0.074 63.277 63.200 0.005 0.000 0.828 24 S HN 0.879 nan 8.310 nan 0.000 0.497 25 S N 4.175 119.879 115.700 0.006 0.000 2.603 25 S HA 0.048 4.518 4.470 0.000 0.000 0.220 25 S C 1.291 175.893 174.600 0.002 0.000 0.967 25 S CA -0.050 58.153 58.200 0.005 0.000 0.920 25 S CB -0.029 63.175 63.200 0.007 0.000 0.773 25 S HN 0.787 nan 8.310 nan 0.000 0.529 26 Q N 1.578 121.381 119.800 0.004 0.000 2.389 26 Q HA 0.005 4.345 4.340 0.000 0.000 0.204 26 Q C 2.163 178.165 176.000 0.004 0.000 0.944 26 Q CA 1.541 57.346 55.803 0.004 0.000 0.908 26 Q CB -0.451 28.290 28.738 0.006 0.000 1.002 26 Q HN 0.930 nan 8.270 nan 0.000 0.493 27 T N -1.761 112.795 114.554 0.002 0.000 2.852 27 T HA -0.048 4.302 4.350 0.000 0.000 0.256 27 T C 1.839 176.539 174.700 -0.000 0.000 1.038 27 T CA 1.037 63.138 62.100 0.002 0.000 1.141 27 T CB -0.302 68.566 68.868 0.001 0.000 0.869 27 T HN 0.207 nan 8.240 nan 0.000 0.439 28 S N 1.776 117.474 115.700 -0.003 0.000 2.803 28 S HA 0.192 4.662 4.470 0.000 0.000 0.228 28 S C 1.827 176.422 174.600 -0.008 0.000 0.953 28 S CA 0.188 58.384 58.200 -0.007 0.000 0.983 28 S CB -0.585 62.609 63.200 -0.010 0.000 0.784 28 S HN 0.699 nan 8.310 nan 0.000 0.498 29 S N 2.043 117.739 115.700 -0.005 0.000 2.355 29 S HA -0.024 4.446 4.470 0.000 0.000 0.216 29 S C 1.693 176.289 174.600 -0.008 0.000 1.037 29 S CA 0.243 58.437 58.200 -0.010 0.000 0.955 29 S CB -0.589 62.608 63.200 -0.007 0.000 0.877 29 S HN 0.366 nan 8.310 nan 0.000 0.488 30 E N 2.197 122.400 120.200 0.005 0.000 2.200 30 E HA -0.248 4.103 4.350 0.000 0.000 0.211 30 E C 1.596 178.209 176.600 0.022 0.000 1.048 30 E CA 1.929 58.341 56.400 0.019 0.000 0.851 30 E CB -0.664 29.049 29.700 0.021 0.000 0.747 30 E HN 0.671 nan 8.360 nan 0.000 0.462 31 D N 0.021 120.429 120.400 0.013 0.000 2.107 31 D HA -0.039 4.601 4.640 0.000 0.000 0.204 31 D C 2.088 178.406 176.300 0.030 0.000 0.978 31 D CA 0.520 54.533 54.000 0.021 0.000 0.852 31 D CB -0.418 40.380 40.800 -0.003 0.000 1.008 31 D HN 0.124 nan 8.370 nan 0.000 0.458 32 R N 0.884 121.386 120.500 0.003 0.000 2.178 32 R HA -0.210 4.130 4.340 0.000 0.000 0.257 32 R C 2.208 178.499 176.300 -0.016 0.000 1.163 32 R CA 1.515 57.619 56.100 0.006 0.000 0.981 32 R CB -0.115 30.173 30.300 -0.020 0.000 0.878 32 R HN 0.225 nan 8.270 nan 0.000 0.454 33 K N -0.988 119.353 120.400 -0.097 0.000 2.078 33 K HA 0.027 4.347 4.320 0.000 0.000 0.203 33 K C 2.261 178.748 176.600 -0.189 0.000 1.043 33 K CA 0.811 56.909 56.287 -0.316 0.000 0.960 33 K CB -0.253 32.030 32.500 -0.362 0.000 0.761 33 K HN 0.249 nan 8.250 nan 0.000 0.448 34 G N 1.607 110.418 108.800 0.017 0.000 2.547 34 G HA2 -0.321 3.639 3.960 0.000 0.000 0.221 34 G HA3 -0.321 3.639 3.960 0.000 0.000 0.221 34 G C 1.298 176.296 174.900 0.162 0.000 1.140 34 G CA 1.077 46.255 45.100 0.130 0.000 0.760 34 G HN 0.209 nan 8.290 nan 0.000 0.583 35 F N 1.987 121.926 119.950 -0.019 0.000 2.009 35 F HA -0.026 4.501 4.527 0.000 0.000 0.293 35 F C 2.964 178.763 175.800 -0.000 0.000 1.156 35 F CA 1.827 59.822 58.000 -0.008 0.000 1.168 35 F CB -0.786 38.199 39.000 -0.025 0.000 0.981 35 F HN 0.155 nan 8.300 nan 0.000 0.475 36 S N -0.537 115.068 115.700 -0.158 0.000 2.407 36 S HA -0.274 4.196 4.470 0.000 0.000 0.235 36 S C 2.013 176.541 174.600 -0.121 0.000 1.036 36 S CA 1.688 59.722 58.200 -0.276 0.000 1.013 36 S CB -0.923 62.176 63.200 -0.169 0.000 0.820 36 S HN 0.551 nan 8.310 nan 0.000 0.476 37 Y N 0.011 120.245 120.300 -0.110 0.000 2.314 37 Y HA -0.055 4.495 4.550 0.000 0.000 0.293 37 Y C 2.329 178.165 175.900 -0.107 0.000 1.129 37 Y CA 0.098 58.149 58.100 -0.082 0.000 1.201 37 Y CB -0.061 38.380 38.460 -0.031 0.000 0.999 37 Y HN 0.227 nan 8.280 nan 0.000 0.541 38 L N -0.139 121.097 121.223 0.021 0.000 2.093 38 L HA -0.135 4.205 4.340 0.000 0.000 0.208 38 L C 2.110 178.907 176.870 -0.123 0.000 1.085 38 L CA 1.302 56.120 54.840 -0.037 0.000 0.755 38 L CB -0.939 41.115 42.059 -0.008 0.000 0.904 38 L HN -0.015 nan 8.230 nan 0.000 0.435 39 V N -1.240 118.506 119.914 -0.279 0.000 2.233 39 V HA -0.321 3.799 4.120 0.000 0.000 0.247 39 V C 2.398 178.422 176.094 -0.118 0.000 1.050 39 V CA 2.321 64.469 62.300 -0.253 0.000 1.010 39 V CB -1.903 29.710 31.823 -0.351 0.000 0.637 39 V HN 0.486 nan 8.190 nan 0.000 0.444 40 T N 0.875 115.383 114.554 -0.077 0.000 2.570 40 T HA -0.293 4.057 4.350 0.000 0.000 0.266 40 T C 2.134 176.813 174.700 -0.035 0.000 1.071 40 T CA 2.507 64.590 62.100 -0.027 0.000 1.172 40 T CB -0.792 68.097 68.868 0.035 0.000 0.864 40 T HN 0.647 nan 8.240 nan 0.000 0.421 41 A N 1.100 123.900 122.820 -0.032 0.000 1.927 41 A HA -0.222 4.098 4.320 0.000 0.000 0.220 41 A C 2.554 180.120 177.584 -0.030 0.000 1.185 41 A CA 2.591 54.606 52.037 -0.036 0.000 0.639 41 A CB -1.446 17.538 19.000 -0.027 0.000 0.820 41 A HN 0.562 nan 8.150 nan 0.000 0.451 42 T N 0.202 114.736 114.554 -0.034 0.000 2.643 42 T HA 0.002 4.352 4.350 0.000 0.000 0.264 42 T C 2.300 176.985 174.700 -0.026 0.000 1.045 42 T CA 1.887 63.969 62.100 -0.030 0.000 1.155 42 T CB -0.749 68.097 68.868 -0.037 0.000 0.863 42 T HN 0.696 nan 8.240 nan 0.000 0.420 43 A N 0.816 123.617 122.820 -0.031 0.000 1.915 43 A HA -0.260 4.060 4.320 0.000 0.000 0.220 43 A C 2.730 180.307 177.584 -0.012 0.000 1.198 43 A CA 2.096 54.120 52.037 -0.021 0.000 0.647 43 A CB -1.608 17.376 19.000 -0.026 0.000 0.825 43 A HN 0.647 nan 8.150 nan 0.000 0.456 44 C N -1.494 117.796 119.300 -0.017 0.000 2.413 44 C HA -0.075 4.385 4.460 0.000 0.000 0.277 44 C C 2.791 177.781 174.990 -0.000 0.000 1.265 44 C CA 1.201 60.212 59.018 -0.013 0.000 1.752 44 C CB -1.305 26.421 27.740 -0.024 0.000 1.998 44 C HN 0.501 nan 8.230 nan 0.000 0.489 45 V N 1.027 120.941 119.914 -0.000 0.000 2.358 45 V HA -0.169 3.951 4.120 0.000 0.000 0.246 45 V C 2.675 178.794 176.094 0.040 0.000 1.047 45 V CA 2.078 64.386 62.300 0.014 0.000 1.035 45 V CB -1.256 30.567 31.823 -0.000 0.000 0.658 45 V HN 0.592 nan 8.190 nan 0.000 0.452 46 A N -0.121 122.714 122.820 0.024 0.000 1.883 46 A HA -0.254 4.066 4.320 0.000 0.000 0.217 46 A C 2.406 180.038 177.584 0.081 0.000 1.186 46 A CA 2.694 54.757 52.037 0.044 0.000 0.624 46 A CB -1.054 17.955 19.000 0.015 0.000 0.822 46 A HN 0.496 nan 8.150 nan 0.000 0.444 47 T N 0.240 114.819 114.554 0.043 0.000 2.622 47 T HA -0.054 4.296 4.350 0.000 0.000 0.266 47 T C 2.283 177.004 174.700 0.035 0.000 1.047 47 T CA 1.991 64.109 62.100 0.030 0.000 1.159 47 T CB -0.693 68.180 68.868 0.009 0.000 0.863 47 T HN 0.662 nan 8.240 nan 0.000 0.422 48 A N 0.921 123.762 122.820 0.035 0.000 1.896 48 A HA -0.243 4.077 4.320 0.000 0.000 0.220 48 A C 2.069 179.676 177.584 0.039 0.000 1.206 48 A CA 2.469 54.523 52.037 0.028 0.000 0.647 48 A CB -1.385 17.635 19.000 0.034 0.000 0.828 48 A HN 0.644 nan 8.150 nan 0.000 0.455 49 Y N 0.465 120.745 120.300 -0.032 0.000 2.030 49 Y HA -0.166 4.384 4.550 0.000 0.000 0.274 49 Y C 2.751 178.624 175.900 -0.045 0.000 1.153 49 Y CA 1.911 59.990 58.100 -0.035 0.000 1.115 49 Y CB -0.917 37.524 38.460 -0.030 0.000 0.969 49 Y HN 0.348 nan 8.280 nan 0.000 0.488 50 A N 0.840 123.654 122.820 -0.010 0.000 1.884 50 A HA -0.259 4.061 4.320 0.000 0.000 0.219 50 A C 2.475 179.942 177.584 -0.194 0.000 1.197 50 A CA 2.861 54.824 52.037 -0.123 0.000 0.637 50 A CB -1.780 17.231 19.000 0.017 0.000 0.827 50 A HN 0.747 nan 8.150 nan 0.000 0.450 51 A N -0.474 122.276 122.820 -0.118 0.000 1.865 51 A HA -0.203 4.117 4.320 0.000 0.000 0.217 51 A C 2.179 179.669 177.584 -0.158 0.000 1.191 51 A CA 2.243 54.209 52.037 -0.119 0.000 0.623 51 A CB -0.522 18.439 19.000 -0.065 0.000 0.826 51 A HN 0.427 nan 8.150 nan 0.000 0.444 52 K N 0.486 120.793 120.400 -0.155 0.000 2.113 52 K HA -0.191 4.129 4.320 0.000 0.000 0.208 52 K C 1.605 178.073 176.600 -0.219 0.000 1.047 52 K CA 2.174 58.367 56.287 -0.157 0.000 0.928 52 K CB -0.673 31.750 32.500 -0.129 0.000 0.716 52 K HN 0.704 nan 8.250 nan 0.000 0.446 53 N N -0.354 118.145 118.700 -0.335 0.000 2.250 53 N HA -0.094 4.646 4.740 0.000 0.000 0.181 53 N C 1.754 177.078 175.510 -0.311 0.000 1.017 53 N CA 0.714 53.558 53.050 -0.343 0.000 0.866 53 N CB 0.192 38.381 38.487 -0.496 0.000 0.985 53 N HN -0.077 nan 8.380 nan 0.000 0.429 54 V N 0.706 120.413 119.914 -0.346 0.000 2.515 54 V HA -0.132 3.988 4.120 0.000 0.000 0.250 54 V C 2.092 177.882 176.094 -0.508 0.000 1.058 54 V CA 1.073 63.070 62.300 -0.506 0.000 1.064 54 V CB -0.031 31.501 31.823 -0.485 0.000 0.675 54 V HN 0.134 nan 8.190 nan 0.000 0.461 55 V N -0.641 119.113 119.914 -0.266 0.000 2.323 55 V HA -0.227 3.893 4.120 0.000 0.000 0.244 55 V C 2.558 178.599 176.094 -0.088 0.000 1.041 55 V CA 2.521 64.745 62.300 -0.125 0.000 1.025 55 V CB -0.618 31.163 31.823 -0.069 0.000 0.656 55 V HN 0.576 nan 8.190 nan 0.000 0.451 56 T N -0.427 114.057 114.554 -0.116 0.000 2.635 56 T HA -0.299 4.051 4.350 0.000 0.000 0.267 56 T C 1.880 176.544 174.700 -0.059 0.000 1.040 56 T CA 2.051 64.104 62.100 -0.079 0.000 1.156 56 T CB -0.269 68.540 68.868 -0.098 0.000 0.863 56 T HN 0.536 nan 8.240 nan 0.000 0.430 57 Q N -0.024 119.703 119.800 -0.122 0.000 1.967 57 Q HA -0.152 4.188 4.340 0.000 0.000 0.210 57 Q C 2.182 178.240 176.000 0.098 0.000 1.005 57 Q CA 2.070 57.827 55.803 -0.077 0.000 0.862 57 Q CB -0.555 28.049 28.738 -0.224 0.000 0.939 57 Q HN 0.569 nan 8.270 nan 0.000 0.417 58 F N 0.217 120.145 119.950 -0.036 0.000 2.091 58 F HA -0.282 4.245 4.527 0.000 0.000 0.299 58 F C 2.348 178.131 175.800 -0.029 0.000 1.103 58 F CA 0.067 58.049 58.000 -0.030 0.000 1.228 58 F CB -0.196 38.786 39.000 -0.030 0.000 0.984 58 F HN 0.183 nan 8.300 nan 0.000 0.477 59 I N 0.543 121.213 120.570 0.167 0.000 2.264 59 I HA -0.265 3.905 4.170 0.000 0.000 0.248 59 I C 2.492 178.637 176.117 0.047 0.000 1.111 59 I CA 1.702 63.048 61.300 0.078 0.000 1.382 59 I CB -1.542 36.481 38.000 0.039 0.000 1.060 59 I HN 0.091 nan 8.210 nan 0.000 0.418 60 S N -0.449 115.276 115.700 0.042 0.000 2.607 60 S HA -0.061 4.409 4.470 0.000 0.000 0.224 60 S C 1.963 176.580 174.600 0.028 0.000 0.969 60 S CA 0.683 58.896 58.200 0.023 0.000 0.927 60 S CB -0.544 62.663 63.200 0.011 0.000 0.772 60 S HN 0.496 nan 8.310 nan 0.000 0.533 61 S N 1.566 117.296 115.700 0.050 0.000 2.447 61 S HA 0.055 4.525 4.470 0.000 0.000 0.233 61 S C 1.584 176.188 174.600 0.006 0.000 1.006 61 S CA 0.539 58.760 58.200 0.034 0.000 0.957 61 S CB -0.548 62.678 63.200 0.044 0.000 0.773 61 S HN 0.608 nan 8.310 nan 0.000 0.507 62 L N 1.659 122.885 121.223 0.006 0.000 2.168 62 L HA 0.133 4.473 4.340 0.000 0.000 0.203 62 L C 1.895 178.759 176.870 -0.010 0.000 1.078 62 L CA 0.466 55.302 54.840 -0.007 0.000 0.780 62 L CB -0.894 41.161 42.059 -0.007 0.000 0.939 62 L HN 0.374 nan 8.230 nan 0.000 0.451 63 S N 1.040 116.736 115.700 -0.007 0.000 2.614 63 S HA 0.199 4.669 4.470 0.000 0.000 0.251 63 S C 0.612 175.203 174.600 -0.015 0.000 1.388 63 S CA -0.412 57.781 58.200 -0.012 0.000 0.973 63 S CB 0.222 63.416 63.200 -0.010 0.000 0.926 63 S HN 0.230 nan 8.310 nan 0.000 0.580 64 A N 1.418 124.226 122.820 -0.019 0.000 2.609 64 A HA 0.356 4.676 4.320 0.000 0.000 0.232 64 A C 1.009 178.582 177.584 -0.019 0.000 1.041 64 A CA 0.027 52.050 52.037 -0.023 0.000 0.753 64 A CB -0.762 18.222 19.000 -0.027 0.000 0.966 64 A HN 0.859 nan 8.150 nan 0.000 0.510 65 S N 0.911 116.599 115.700 -0.020 0.000 2.562 65 S HA 0.432 4.902 4.470 0.000 0.000 0.256 65 S C 1.596 176.187 174.600 -0.016 0.000 1.248 65 S CA 0.023 58.213 58.200 -0.016 0.000 0.988 65 S CB 0.430 63.619 63.200 -0.018 0.000 1.035 65 S HN 1.313 nan 8.310 nan 0.000 0.548 66 A N 0.643 123.454 122.820 -0.014 0.000 2.167 66 A HA 0.114 4.434 4.320 0.000 0.000 0.208 66 A C 1.214 178.789 177.584 -0.016 0.000 1.198 66 A CA 0.342 52.371 52.037 -0.014 0.000 0.863 66 A CB -0.259 18.735 19.000 -0.010 0.000 0.904 66 A HN 0.779 nan 8.150 nan 0.000 0.484 67 D N 0.502 120.892 120.400 -0.017 0.000 2.344 67 D HA 0.047 4.687 4.640 0.000 0.000 0.242 67 D C -0.335 175.950 176.300 -0.024 0.000 1.159 67 D CA 0.093 54.082 54.000 -0.018 0.000 0.859 67 D CB -0.186 40.604 40.800 -0.016 0.000 0.925 67 D HN 0.084 nan 8.370 nan 0.000 0.510 68 V N 2.618 122.515 119.914 -0.027 0.000 2.338 68 V HA 0.082 4.202 4.120 0.000 0.000 0.255 68 V C 1.293 177.364 176.094 -0.038 0.000 1.082 68 V CA -0.629 61.649 62.300 -0.036 0.000 0.951 68 V CB 0.070 31.870 31.823 -0.038 0.000 1.102 68 V HN 0.149 nan 8.190 nan 0.000 0.489 69 L N 3.576 124.775 121.223 -0.040 0.000 2.228 69 L HA -0.028 4.312 4.340 0.000 0.000 0.242 69 L C 1.150 177.994 176.870 -0.043 0.000 1.288 69 L CA 1.085 55.902 54.840 -0.039 0.000 0.803 69 L CB -0.399 41.635 42.059 -0.043 0.000 1.027 69 L HN 0.680 nan 8.230 nan 0.000 0.688 70 A N -0.773 122.023 122.820 -0.040 0.000 3.837 70 A HA 0.629 4.949 4.320 0.000 0.000 0.159 70 A C -0.090 177.464 177.584 -0.049 0.000 1.157 70 A CA -0.681 51.333 52.037 -0.038 0.000 0.890 70 A CB 0.027 19.015 19.000 -0.020 0.000 1.553 70 A HN 0.484 nan 8.150 nan 0.000 0.642 71 L N 0.310 121.517 121.223 -0.028 0.000 2.456 71 L HA 0.180 4.520 4.340 0.000 0.000 0.246 71 L C 1.700 178.576 176.870 0.011 0.000 1.238 71 L CA 0.349 55.177 54.840 -0.019 0.000 0.826 71 L CB 0.785 42.852 42.059 0.013 0.000 1.150 71 L HN 1.032 nan 8.230 nan 0.000 0.514 72 S N -0.075 115.669 115.700 0.074 0.000 2.354 72 S HA 0.564 5.034 4.470 0.000 0.000 0.209 72 S C 0.009 174.741 174.600 0.220 0.000 1.248 72 S CA 0.353 58.688 58.200 0.225 0.000 1.211 72 S CB 0.273 63.808 63.200 0.558 0.000 0.896 72 S HN 0.872 nan 8.310 nan 0.000 0.447 73 K N -0.199 120.370 120.400 0.281 0.000 2.763 73 K HA 0.256 4.576 4.320 0.000 0.000 1.016 73 K C -0.714 175.943 176.600 0.095 0.000 1.211 73 K CA 0.302 56.666 56.287 0.128 0.000 1.047 73 K CB -2.660 nan 32.500 nan 0.000 3.363 73 K HN 1.864 nan 8.250 nan 0.000 0.119 74 I N -1.822 118.734 120.570 -0.023 0.000 2.865 74 I HA 0.782 4.952 4.170 0.000 0.000 0.302 74 I C -0.032 176.039 176.117 -0.077 0.000 1.140 74 I CA -1.140 60.132 61.300 -0.047 0.000 1.021 74 I CB 2.538 40.460 38.000 -0.130 0.000 1.233 74 I HN 0.618 nan 8.210 nan 0.000 0.427 75 E N 5.433 125.626 120.200 -0.012 0.000 2.200 75 E HA 0.696 5.046 4.350 0.000 0.000 0.283 75 E C -1.023 175.584 176.600 0.013 0.000 1.015 75 E CA -0.434 55.964 56.400 -0.004 0.000 0.819 75 E CB 1.985 31.704 29.700 0.032 0.000 1.081 75 E HN 0.467 nan 8.360 nan 0.000 0.397 76 I N 2.561 123.101 120.570 -0.049 0.000 2.680 76 I HA 0.203 4.373 4.170 0.000 0.000 0.291 76 I C -1.024 175.046 176.117 -0.078 0.000 1.244 76 I CA -1.001 60.268 61.300 -0.052 0.000 1.042 76 I CB 2.057 39.895 38.000 -0.270 0.000 1.277 76 I HN 0.252 nan 8.210 nan 0.000 0.423 77 K N 5.740 126.128 120.400 -0.019 0.000 2.281 77 K HA 0.449 4.769 4.320 0.000 0.000 0.272 77 K C 0.519 177.064 176.600 -0.092 0.000 1.048 77 K CA -0.331 55.927 56.287 -0.048 0.000 0.898 77 K CB 1.137 33.642 32.500 0.008 0.000 1.128 77 K HN 0.530 nan 8.250 nan 0.000 0.460 78 L N 1.422 122.494 121.223 -0.252 0.000 2.721 78 L HA -0.139 4.201 4.340 0.000 0.000 0.241 78 L C 1.237 178.120 176.870 0.022 0.000 1.168 78 L CA 0.781 55.340 54.840 -0.468 0.000 0.866 78 L CB -0.549 40.950 42.059 -0.935 0.000 0.996 78 L HN 0.641 nan 8.230 nan 0.000 0.451 79 S N -3.563 112.176 115.700 0.065 0.000 2.524 79 S HA 0.038 4.508 4.470 0.000 0.000 0.215 79 S C 1.072 175.766 174.600 0.155 0.000 0.986 79 S CA -0.326 57.957 58.200 0.139 0.000 0.911 79 S CB 0.136 63.389 63.200 0.088 0.000 0.805 79 S HN 0.286 nan 8.310 nan 0.000 0.501 80 D N 1.575 122.064 120.400 0.149 0.000 2.328 80 D HA 0.295 4.935 4.640 0.000 0.000 0.221 80 D C -0.046 176.384 176.300 0.216 0.000 1.072 80 D CA 0.291 54.385 54.000 0.155 0.000 0.850 80 D CB 0.331 41.216 40.800 0.141 0.000 0.922 80 D HN 0.484 nan 8.370 nan 0.000 0.516 81 I N 2.855 123.606 120.570 0.300 0.000 2.623 81 I HA 0.172 4.342 4.170 0.000 0.000 0.275 81 I C -2.292 174.093 176.117 0.447 0.000 1.108 81 I CA -1.837 59.695 61.300 0.386 0.000 1.120 81 I CB 2.037 40.374 38.000 0.562 0.000 1.249 81 I HN -0.324 nan 8.210 nan 0.000 0.500 82 P HA -0.070 nan 4.420 nan 0.000 0.272 82 P C -0.121 177.314 177.300 0.225 0.000 1.248 82 P CA -0.154 63.109 63.100 0.272 0.000 0.799 82 P CB 0.701 32.480 31.700 0.132 0.000 0.997 83 E N 0.061 120.209 120.200 -0.087 0.000 2.161 83 E HA 0.248 4.598 4.350 0.000 0.000 0.263 83 E C 0.576 176.986 176.600 -0.316 0.000 1.185 83 E CA 0.297 56.345 56.400 -0.586 0.000 0.938 83 E CB -1.348 28.083 29.700 -0.449 0.000 1.023 83 E HN 0.761 nan 8.360 nan 0.000 0.433 84 G N 3.935 112.564 108.800 -0.286 0.000 2.147 84 G HA2 -0.131 3.829 3.960 0.000 0.000 0.128 84 G HA3 -0.131 3.829 3.960 0.000 0.000 0.128 84 G C -0.428 174.439 174.900 -0.055 0.000 1.026 84 G CA -0.489 44.524 45.100 -0.145 0.000 0.693 84 G HN 0.407 nan 8.290 nan 0.000 0.499 85 K N -0.456 119.951 120.400 0.011 0.000 2.466 85 K HA 0.663 4.984 4.320 0.000 0.000 0.260 85 K C -0.806 175.860 176.600 0.110 0.000 1.011 85 K CA -1.062 55.258 56.287 0.054 0.000 0.871 85 K CB 1.820 34.367 32.500 0.079 0.000 1.404 85 K HN 0.167 nan 8.250 nan 0.000 0.450 86 N N -0.462 118.296 118.700 0.096 0.000 2.292 86 N HA 0.627 5.367 4.740 0.000 0.000 0.303 86 N C -1.754 173.878 175.510 0.203 0.000 1.140 86 N CA -0.574 52.560 53.050 0.141 0.000 0.788 86 N CB 1.526 40.025 38.487 0.019 0.000 1.361 86 N HN 0.218 nan 8.380 nan 0.000 0.489 87 V N 0.561 120.670 119.914 0.326 0.000 2.932 87 V HA 0.789 4.909 4.120 0.000 0.000 0.307 87 V C -0.691 175.729 176.094 0.543 0.000 1.147 87 V CA -1.096 61.430 62.300 0.376 0.000 0.951 87 V CB 1.566 33.643 31.823 0.423 0.000 1.031 87 V HN 0.885 nan 8.190 nan 0.000 0.426 88 A N 3.514 126.557 122.820 0.373 0.000 2.290 88 A HA 0.909 5.229 4.320 0.000 0.000 0.310 88 A C -1.259 176.454 177.584 0.215 0.000 1.202 88 A CA -0.139 52.123 52.037 0.375 0.000 0.837 88 A CB 0.298 19.452 19.000 0.257 0.000 1.139 88 A HN 0.578 nan 8.150 nan 0.000 0.509 89 F N 1.253 121.240 119.950 0.063 0.000 2.493 89 F HA 0.369 4.896 4.527 0.000 0.000 0.329 89 F C 0.686 176.528 175.800 0.070 0.000 1.126 89 F CA -0.887 57.140 58.000 0.046 0.000 0.937 89 F CB 2.213 41.213 39.000 0.000 0.000 1.146 89 F HN 0.601 nan 8.300 nan 0.000 0.442 90 K N 3.943 124.454 120.400 0.186 0.000 1.985 90 K HA -0.030 4.290 4.320 0.000 0.000 0.234 90 K C -0.666 176.085 176.600 0.253 0.000 1.140 90 K CA -0.001 56.380 56.287 0.156 0.000 1.141 90 K CB 0.039 32.590 32.500 0.084 0.000 1.165 90 K HN 0.612 nan 8.250 nan 0.000 0.301 91 W N 2.544 123.859 121.300 0.025 0.000 2.390 91 W HA 0.221 4.881 4.660 0.000 0.000 0.362 91 W C -0.059 176.444 176.519 -0.026 0.000 1.206 91 W CA -1.283 56.064 57.345 0.002 0.000 1.355 91 W CB 0.640 30.087 29.460 -0.022 0.000 1.278 91 W HN 0.366 nan 8.180 nan 0.000 0.653 92 R N 3.484 123.592 120.500 -0.654 0.000 2.881 92 R HA -0.148 4.192 4.340 0.000 0.000 0.147 92 R C 1.061 177.145 176.300 -0.360 0.000 0.333 92 R CA 1.289 57.006 56.100 -0.639 0.000 0.549 92 R CB -1.462 28.174 30.300 -1.105 0.000 1.545 92 R HN 0.951 nan 8.270 nan 0.000 0.513 93 G N 0.173 108.863 108.800 -0.183 0.000 4.526 93 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 93 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 93 G C -0.021 174.826 174.900 -0.088 0.000 1.428 93 G CA 0.359 45.384 45.100 -0.125 0.000 0.928 93 G HN 0.363 nan 8.290 nan 0.000 0.639 94 K N 1.856 122.191 120.400 -0.108 0.000 2.123 94 K HA 0.597 4.917 4.320 0.000 0.000 0.248 94 K C -2.354 174.224 176.600 -0.038 0.000 0.969 94 K CA -2.072 54.168 56.287 -0.078 0.000 0.882 94 K CB 1.136 33.575 32.500 -0.102 0.000 1.080 94 K HN 0.156 nan 8.250 nan 0.000 0.441 95 P HA -0.054 nan 4.420 nan 0.000 0.270 95 P C -0.807 176.399 177.300 -0.158 0.000 1.216 95 P CA -0.083 62.941 63.100 -0.127 0.000 0.788 95 P CB 0.340 31.871 31.700 -0.282 0.000 0.883 96 L N 1.954 123.088 121.223 -0.148 0.000 2.528 96 L HA 0.489 4.829 4.340 0.000 0.000 0.267 96 L C -1.724 175.087 176.870 -0.098 0.000 0.961 96 L CA -0.500 54.255 54.840 -0.141 0.000 0.866 96 L CB 0.536 42.577 42.059 -0.030 0.000 1.248 96 L HN 0.040 nan 8.230 nan 0.000 0.404 97 F N 4.690 124.644 119.950 0.006 0.000 2.394 97 F HA 0.664 5.191 4.527 0.000 0.000 0.340 97 F C 0.294 176.091 175.800 -0.005 0.000 1.105 97 F CA -0.805 57.227 58.000 0.054 0.000 1.124 97 F CB 1.675 40.708 39.000 0.055 0.000 1.145 97 F HN 0.159 nan 8.300 nan 0.000 0.505 98 V N 4.403 124.480 119.914 0.272 0.000 2.482 98 V HA 0.525 4.645 4.120 0.000 0.000 0.295 98 V C -0.446 175.840 176.094 0.320 0.000 1.026 98 V CA -0.913 61.486 62.300 0.164 0.000 0.856 98 V CB 1.780 33.557 31.823 -0.076 0.000 1.001 98 V HN 0.740 nan 8.190 nan 0.000 0.424 99 R N 2.531 123.244 120.500 0.355 0.000 2.575 99 R HA 0.468 4.808 4.340 0.000 0.000 0.293 99 R C -0.944 175.525 176.300 0.281 0.000 0.983 99 R CA -0.696 55.593 56.100 0.314 0.000 0.887 99 R CB 1.583 32.016 30.300 0.222 0.000 1.184 99 R HN 0.933 nan 8.270 nan 0.000 0.445 100 H N 4.132 123.200 119.070 -0.003 0.000 2.723 100 H HA 0.239 4.795 4.556 0.000 0.000 0.294 100 H C -0.522 174.637 175.328 -0.283 0.000 1.079 100 H CA -0.500 55.268 56.048 -0.467 0.000 1.411 100 H CB 0.650 30.104 29.762 -0.512 0.000 1.439 100 H HN 0.303 nan 8.280 nan 0.000 0.474 101 R N 3.317 123.739 120.500 -0.130 0.000 2.229 101 R HA 0.080 4.420 4.340 0.000 0.000 0.328 101 R C 0.182 176.348 176.300 -0.222 0.000 1.009 101 R CA -0.437 55.585 56.100 -0.131 0.000 0.864 101 R CB 1.363 31.638 30.300 -0.042 0.000 1.085 101 R HN 0.618 nan 8.270 nan 0.000 0.453 102 T N 0.340 114.758 114.554 -0.227 0.000 2.856 102 T HA -0.070 4.280 4.350 0.000 0.000 0.306 102 T C 1.281 175.903 174.700 -0.129 0.000 1.062 102 T CA -0.185 61.783 62.100 -0.220 0.000 1.083 102 T CB 1.277 70.040 68.868 -0.175 0.000 0.984 102 T HN 0.610 nan 8.240 nan 0.000 0.542 103 Q N 2.169 121.907 119.800 -0.104 0.000 2.224 103 Q HA 0.054 4.394 4.340 0.000 0.000 0.203 103 Q C 2.304 178.275 176.000 -0.048 0.000 0.970 103 Q CA 2.079 57.846 55.803 -0.060 0.000 0.865 103 Q CB -0.934 27.775 28.738 -0.048 0.000 0.922 103 Q HN 0.892 nan 8.270 nan 0.000 0.445 104 A N 1.113 123.898 122.820 -0.058 0.000 1.873 104 A HA -0.295 4.025 4.320 0.000 0.000 0.218 104 A C 1.860 179.419 177.584 -0.041 0.000 1.193 104 A CA 2.056 54.064 52.037 -0.049 0.000 0.629 104 A CB -0.792 18.174 19.000 -0.057 0.000 0.826 104 A HN 0.712 nan 8.150 nan 0.000 0.447 105 E N -0.505 119.668 120.200 -0.045 0.000 2.299 105 E HA 0.060 4.410 4.350 0.000 0.000 0.193 105 E C 1.674 178.269 176.600 -0.008 0.000 0.998 105 E CA 0.634 57.016 56.400 -0.029 0.000 0.851 105 E CB -0.355 29.324 29.700 -0.035 0.000 0.795 105 E HN 0.650 nan 8.360 nan 0.000 0.492 106 I N 2.149 122.712 120.570 -0.011 0.000 2.614 106 I HA -0.195 3.975 4.170 0.000 0.000 0.258 106 I C 1.783 177.914 176.117 0.024 0.000 1.189 106 I CA 0.577 61.885 61.300 0.013 0.000 1.462 106 I CB -0.379 37.624 38.000 0.006 0.000 1.092 106 I HN 0.137 nan 8.210 nan 0.000 0.442 107 N N 0.518 119.223 118.700 0.008 0.000 2.250 107 N HA -0.160 4.580 4.740 0.000 0.000 0.181 107 N C 1.784 177.299 175.510 0.008 0.000 1.017 107 N CA 0.876 53.931 53.050 0.009 0.000 0.866 107 N CB -0.117 38.368 38.487 -0.003 0.000 0.985 107 N HN 0.446 nan 8.380 nan 0.000 0.429 108 Q N 1.381 121.182 119.800 0.003 0.000 1.891 108 Q HA -0.131 4.209 4.340 0.000 0.000 0.214 108 Q C 1.352 177.364 176.000 0.020 0.000 0.995 108 Q CA 1.419 57.223 55.803 0.002 0.000 0.866 108 Q CB 0.026 28.762 28.738 -0.003 0.000 0.931 108 Q HN 0.110 nan 8.270 nan 0.000 0.422 109 E N -0.419 119.807 120.200 0.043 0.000 2.370 109 E HA -0.259 4.091 4.350 0.000 0.000 0.205 109 E C 1.303 177.932 176.600 0.048 0.000 1.037 109 E CA 1.327 57.767 56.400 0.067 0.000 0.845 109 E CB -0.223 29.533 29.700 0.094 0.000 0.753 109 E HN 0.485 nan 8.360 nan 0.000 0.507 110 A N 0.327 123.163 122.820 0.027 0.000 2.127 110 A HA 0.023 4.343 4.320 0.000 0.000 0.204 110 A C 1.421 178.938 177.584 -0.111 0.000 1.243 110 A CA -0.112 51.907 52.037 -0.029 0.000 0.887 110 A CB 0.218 19.287 19.000 0.115 0.000 0.933 110 A HN 0.096 nan 8.150 nan 0.000 0.479 111 E N 1.094 121.268 120.200 -0.043 0.000 2.346 111 E HA 0.366 4.716 4.350 0.000 0.000 0.317 111 E C -1.276 175.297 176.600 -0.044 0.000 1.404 111 E CA -0.050 56.325 56.400 -0.043 0.000 1.534 111 E CB -0.149 29.540 29.700 -0.019 0.000 1.309 111 E HN 0.162 nan 8.360 nan 0.000 0.499 112 V N 1.449 121.320 119.914 -0.072 0.000 2.962 112 V HA 0.070 4.190 4.120 0.000 0.000 0.313 112 V C -0.160 175.905 176.094 -0.048 0.000 1.099 112 V CA -0.973 61.303 62.300 -0.041 0.000 0.971 112 V CB 2.108 33.924 31.823 -0.012 0.000 1.028 112 V HN 0.323 nan 8.190 nan 0.000 0.430 113 D N 2.471 122.860 120.400 -0.018 0.000 2.597 113 D HA 0.045 4.685 4.640 0.000 0.000 0.228 113 D C 1.171 177.465 176.300 -0.010 0.000 1.120 113 D CA 0.163 54.156 54.000 -0.013 0.000 1.083 113 D CB 0.799 41.600 40.800 0.002 0.000 1.116 113 D HN 0.352 nan 8.370 nan 0.000 0.487 114 V N 2.138 122.036 119.914 -0.027 0.000 3.099 114 V HA -0.244 3.876 4.120 0.000 0.000 0.269 114 V C 2.287 178.380 176.094 -0.001 0.000 1.150 114 V CA 1.825 64.115 62.300 -0.016 0.000 1.165 114 V CB -0.838 30.969 31.823 -0.026 0.000 0.756 114 V HN 0.480 nan 8.190 nan 0.000 0.527 115 S N -1.269 114.431 115.700 0.000 0.000 2.548 115 S HA 0.096 4.566 4.470 0.000 0.000 0.215 115 S C 1.594 176.197 174.600 0.005 0.000 0.976 115 S CA -0.014 58.188 58.200 0.003 0.000 0.908 115 S CB -0.024 63.179 63.200 0.004 0.000 0.781 115 S HN 0.626 nan 8.310 nan 0.000 0.519 116 K N 0.549 120.954 120.400 0.008 0.000 2.352 116 K HA 0.342 4.662 4.320 0.000 0.000 0.194 116 K C 0.097 176.703 176.600 0.011 0.000 1.038 116 K CA -0.125 56.170 56.287 0.013 0.000 1.023 116 K CB 0.037 32.550 32.500 0.022 0.000 0.840 116 K HN 0.365 nan 8.250 nan 0.000 0.519 117 L N 1.858 123.085 121.223 0.008 0.000 2.514 117 L HA 0.041 4.381 4.340 0.000 0.000 0.280 117 L C 1.812 178.677 176.870 -0.009 0.000 1.223 117 L CA 0.076 54.915 54.840 -0.001 0.000 0.864 117 L CB 0.284 42.344 42.059 0.002 0.000 1.118 117 L HN 0.166 nan 8.230 nan 0.000 0.494 118 R N 1.500 121.988 120.500 -0.020 0.000 2.105 118 R HA -0.153 4.187 4.340 0.000 0.000 0.239 118 R C -0.010 176.282 176.300 -0.013 0.000 1.135 118 R CA 1.689 57.780 56.100 -0.014 0.000 0.967 118 R CB 0.171 30.456 30.300 -0.025 0.000 0.861 118 R HN 0.740 nan 8.270 nan 0.000 0.442 119 D N 0.040 120.427 120.400 -0.022 0.000 2.386 119 D HA 0.252 4.892 4.640 0.000 0.000 0.247 119 D C -2.714 173.573 176.300 -0.022 0.000 1.336 119 D CA -2.303 51.671 54.000 -0.044 0.000 0.976 119 D CB 1.702 42.465 40.800 -0.062 0.000 1.257 119 D HN 0.002 nan 8.370 nan 0.000 0.570 120 P HA 0.223 nan 4.420 nan 0.000 0.275 120 P C -0.925 176.386 177.300 0.018 0.000 1.228 120 P CA -0.269 62.833 63.100 0.004 0.000 0.786 120 P CB 1.023 32.725 31.700 0.004 0.000 0.927 121 Q N 0.822 120.648 119.800 0.045 0.000 2.743 121 Q HA 0.055 4.395 4.340 0.000 0.000 0.219 121 Q C -0.713 175.365 176.000 0.131 0.000 0.779 121 Q CA -0.408 55.442 55.803 0.077 0.000 1.089 121 Q CB 0.584 29.362 28.738 0.067 0.000 1.603 121 Q HN 0.639 nan 8.270 nan 0.000 0.511 122 H N 2.569 121.660 119.070 0.035 0.000 3.167 122 H HA -0.098 4.458 4.556 0.000 0.000 0.306 122 H C 0.967 176.328 175.328 0.054 0.000 0.965 122 H CA 1.441 57.514 56.048 0.042 0.000 1.408 122 H CB 0.710 30.493 29.762 0.036 0.000 1.406 122 H HN 0.754 nan 8.280 nan 0.000 0.576 123 D N 3.925 124.580 120.400 0.425 0.000 2.248 123 D HA -0.245 4.395 4.640 0.000 0.000 0.191 123 D C 1.986 178.432 176.300 0.242 0.000 1.013 123 D CA 1.704 55.884 54.000 0.299 0.000 0.883 123 D CB -0.051 40.897 40.800 0.247 0.000 0.915 123 D HN 0.676 nan 8.370 nan 0.000 0.448 124 L N -0.167 121.181 121.223 0.209 0.000 2.610 124 L HA -0.012 4.328 4.340 0.000 0.000 0.232 124 L C 1.145 178.033 176.870 0.030 0.000 1.149 124 L CA 0.291 55.153 54.840 0.037 0.000 0.872 124 L CB -0.015 41.963 42.059 -0.135 0.000 0.992 124 L HN -0.043 nan 8.230 nan 0.000 0.447 125 D N -0.478 119.962 120.400 0.066 0.000 2.338 125 D HA 0.004 4.644 4.640 0.000 0.000 0.208 125 D C 2.067 178.423 176.300 0.093 0.000 0.997 125 D CA 0.540 54.578 54.000 0.062 0.000 0.880 125 D CB 0.231 41.068 40.800 0.062 0.000 0.980 125 D HN 0.172 nan 8.370 nan 0.000 0.509 126 R N 0.254 120.824 120.500 0.116 0.000 2.240 126 R HA 0.104 4.444 4.340 0.000 0.000 0.203 126 R C 0.500 176.901 176.300 0.168 0.000 1.011 126 R CA 0.365 56.541 56.100 0.126 0.000 1.007 126 R CB 0.563 30.939 30.300 0.127 0.000 0.911 126 R HN 0.110 nan 8.270 nan 0.000 0.468 127 V N -3.681 116.346 119.914 0.189 0.000 3.188 127 V HA 0.334 4.454 4.120 0.000 0.000 0.305 127 V C -0.058 176.151 176.094 0.192 0.000 1.232 127 V CA -1.183 61.275 62.300 0.264 0.000 1.043 127 V CB 2.610 34.593 31.823 0.266 0.000 1.068 127 V HN -0.153 nan 8.190 nan 0.000 0.439 128 K N -0.043 120.459 120.400 0.170 0.000 2.190 128 K HA 0.344 4.664 4.320 0.000 0.000 0.202 128 K C 0.401 177.111 176.600 0.183 0.000 1.045 128 K CA 0.371 56.722 56.287 0.108 0.000 0.976 128 K CB 0.279 32.771 32.500 -0.012 0.000 0.849 128 K HN 0.543 nan 8.250 nan 0.000 0.468 129 K N 1.633 122.212 120.400 0.298 0.000 2.293 129 K HA 0.183 4.503 4.320 0.000 0.000 0.267 129 K C -2.346 174.412 176.600 0.263 0.000 1.010 129 K CA -2.042 54.434 56.287 0.315 0.000 0.875 129 K CB 1.693 34.493 32.500 0.501 0.000 1.106 129 K HN -0.233 nan 8.250 nan 0.000 0.450 130 P HA -0.225 nan 4.420 nan 0.000 0.225 130 P C 0.324 177.665 177.300 0.069 0.000 1.141 130 P CA 1.233 64.400 63.100 0.112 0.000 0.774 130 P CB 0.264 32.011 31.700 0.077 0.000 0.760 131 E N -2.791 117.431 120.200 0.037 0.000 2.490 131 E HA -0.006 4.344 4.350 0.000 0.000 0.209 131 E C -0.164 176.253 176.600 -0.306 0.000 0.971 131 E CA 0.061 56.370 56.400 -0.151 0.000 0.988 131 E CB -0.083 29.464 29.700 -0.255 0.000 1.029 131 E HN 0.296 nan 8.360 nan 0.000 0.496 132 W N 2.134 123.561 121.300 0.211 0.000 2.363 132 W HA 0.447 5.107 4.660 0.000 0.000 0.314 132 W C -0.465 176.179 176.519 0.208 0.000 0.994 132 W CA -0.895 56.571 57.345 0.201 0.000 1.449 132 W CB 1.473 31.064 29.460 0.219 0.000 1.248 132 W HN -0.215 nan 8.180 nan 0.000 0.409 133 V N 6.109 126.230 119.914 0.345 0.000 2.465 133 V HA 0.592 4.712 4.120 0.000 0.000 0.279 133 V C -0.334 175.897 176.094 0.230 0.000 1.045 133 V CA -0.445 62.016 62.300 0.270 0.000 0.938 133 V CB 0.749 32.705 31.823 0.221 0.000 0.986 133 V HN 0.435 nan 8.190 nan 0.000 0.467 134 I N 6.958 127.581 120.570 0.088 0.000 2.569 134 I HA 0.557 4.727 4.170 0.000 0.000 0.290 134 I C -1.210 174.808 176.117 -0.166 0.000 1.088 134 I CA -0.628 60.623 61.300 -0.081 0.000 1.047 134 I CB 1.945 39.754 38.000 -0.319 0.000 1.237 134 I HN 0.607 nan 8.210 nan 0.000 0.421 135 L N 5.228 126.410 121.223 -0.068 0.000 2.720 135 L HA 0.603 4.944 4.340 0.000 0.000 0.261 135 L C -0.887 175.929 176.870 -0.090 0.000 1.046 135 L CA -0.972 53.828 54.840 -0.066 0.000 0.886 135 L CB 1.087 43.148 42.059 0.003 0.000 1.493 135 L HN 0.125 nan 8.230 nan 0.000 0.407 136 V N 0.672 120.533 119.914 -0.089 0.000 2.339 136 V HA 0.464 4.584 4.120 0.000 0.000 0.261 136 V C 1.212 177.144 176.094 -0.270 0.000 1.058 136 V CA -0.004 62.214 62.300 -0.137 0.000 0.897 136 V CB 0.453 32.259 31.823 -0.029 0.000 1.052 136 V HN 0.963 nan 8.190 nan 0.000 0.480 137 G N 4.358 112.763 108.800 -0.657 0.000 2.800 137 G HA2 0.263 4.223 3.960 0.000 0.000 0.268 137 G HA3 0.263 4.223 3.960 0.000 0.000 0.268 137 G C -0.044 174.669 174.900 -0.312 0.000 0.707 137 G CA 0.162 44.820 45.100 -0.737 0.000 2.070 137 G HN 0.596 nan 8.290 nan 0.000 0.579 138 V N 1.373 121.173 119.914 -0.190 0.000 2.462 138 V HA 0.149 4.269 4.120 0.000 0.000 0.288 138 V C 0.604 176.654 176.094 -0.072 0.000 1.020 138 V CA -1.515 60.717 62.300 -0.113 0.000 0.857 138 V CB 1.055 32.824 31.823 -0.091 0.000 1.013 138 V HN 0.493 nan 8.190 nan 0.000 0.431 139 C N 4.516 123.781 119.300 -0.057 0.000 2.550 139 C HA 0.048 4.508 4.460 0.000 0.000 0.406 139 C C 2.285 177.334 174.990 0.099 0.000 1.366 139 C CA 1.199 60.239 59.018 0.036 0.000 1.712 139 C CB 0.412 28.207 27.740 0.091 0.000 2.613 139 C HN 1.109 nan 8.230 nan 0.000 0.608 140 T N 1.633 116.300 114.554 0.187 0.000 3.113 140 T HA -0.036 4.314 4.350 0.000 0.000 0.256 140 T C 1.392 176.125 174.700 0.055 0.000 1.131 140 T CA 1.419 63.573 62.100 0.091 0.000 1.074 140 T CB -0.430 68.501 68.868 0.104 0.000 0.944 140 T HN 0.930 nan 8.240 nan 0.000 0.516 141 H N 1.087 120.159 119.070 0.004 0.000 2.501 141 H HA 0.275 4.832 4.556 0.000 0.000 0.317 141 H C 0.657 175.955 175.328 -0.049 0.000 1.057 141 H CA 0.793 56.819 56.048 -0.035 0.000 1.371 141 H CB 0.004 29.779 29.762 0.023 0.000 1.501 141 H HN 0.267 nan 8.280 nan 0.000 0.620 142 L N 0.401 121.548 121.223 -0.126 0.000 3.218 142 L HA 0.249 4.589 4.340 0.000 0.000 0.279 142 L C 0.862 177.713 176.870 -0.032 0.000 1.287 142 L CA 0.433 55.168 54.840 -0.176 0.000 1.024 142 L CB 1.492 43.375 42.059 -0.292 0.000 1.409 142 L HN 0.845 nan 8.230 nan 0.000 0.580 143 G N -0.693 108.107 108.800 -0.000 0.000 2.148 143 G HA2 -0.275 3.685 3.960 0.000 0.000 0.254 143 G HA3 -0.275 3.685 3.960 0.000 0.000 0.254 143 G C 0.342 175.236 174.900 -0.009 0.000 0.981 143 G CA 0.090 45.184 45.100 -0.009 0.000 0.670 143 G HN 0.394 nan 8.290 nan 0.000 0.528 144 c N -0.300 118.305 118.600 0.008 0.000 2.604 144 c HA 0.534 5.104 4.570 0.000 0.000 0.396 144 c C 1.491 175.567 174.090 -0.023 0.000 1.282 144 c CA -0.437 55.883 56.329 -0.015 0.000 2.292 144 c CB 1.316 43.807 42.510 -0.032 0.000 2.633 144 c HN 0.467 nan 8.230 nan 0.000 0.620 145 V N 5.676 125.583 119.914 -0.013 0.000 2.446 145 V HA 0.163 4.283 4.120 0.000 0.000 0.276 145 V C -1.750 174.381 176.094 0.060 0.000 1.030 145 V CA -0.917 61.394 62.300 0.018 0.000 1.033 145 V CB 0.736 32.586 31.823 0.044 0.000 0.993 145 V HN 0.813 nan 8.190 nan 0.000 0.477 146 P HA 0.125 nan 4.420 nan 0.000 0.270 146 P C -0.462 176.958 177.300 0.199 0.000 1.221 146 P CA 0.187 63.317 63.100 0.050 0.000 0.788 146 P CB 0.488 32.124 31.700 -0.106 0.000 0.904 147 I N 0.482 121.170 120.570 0.198 0.000 2.377 147 I HA 0.392 4.562 4.170 0.000 0.000 0.293 147 I C 0.554 176.757 176.117 0.143 0.000 0.987 147 I CA -1.051 60.361 61.300 0.187 0.000 1.185 147 I CB 1.626 39.734 38.000 0.180 0.000 1.341 147 I HN 0.356 nan 8.210 nan 0.000 0.455 148 A N 5.141 127.970 122.820 0.017 0.000 2.425 148 A HA 0.143 4.463 4.320 0.000 0.000 0.242 148 A C 0.740 178.204 177.584 -0.200 0.000 1.077 148 A CA -0.194 51.712 52.037 -0.217 0.000 0.781 148 A CB -0.062 18.847 19.000 -0.151 0.000 1.020 148 A HN 0.894 nan 8.150 nan 0.000 0.494 149 N N -0.314 118.186 118.700 -0.334 0.000 2.702 149 N HA -0.159 4.581 4.740 0.000 0.000 0.261 149 N C -0.243 175.205 175.510 -0.103 0.000 0.965 149 N CA 1.503 54.430 53.050 -0.204 0.000 0.795 149 N CB -0.807 37.602 38.487 -0.130 0.000 0.909 149 N HN 0.745 nan 8.380 nan 0.000 0.546 150 S N -1.862 113.797 115.700 -0.069 0.000 2.618 150 S HA 0.833 5.303 4.470 0.000 0.000 0.277 150 S C 0.279 174.920 174.600 0.069 0.000 1.138 150 S CA 0.549 58.759 58.200 0.018 0.000 0.844 150 S CB 2.085 65.349 63.200 0.107 0.000 1.127 150 S HN 1.010 nan 8.310 nan 0.000 0.474 151 G N 2.142 110.932 108.800 -0.017 0.000 2.384 151 G HA2 -0.041 3.919 3.960 0.000 0.000 0.204 151 G HA3 -0.041 3.919 3.960 0.000 0.000 0.204 151 G C -0.898 173.933 174.900 -0.115 0.000 1.237 151 G CA 0.223 45.300 45.100 -0.038 0.000 1.060 151 G HN 0.618 nan 8.290 nan 0.000 0.514 152 D N -0.253 120.081 120.400 -0.110 0.000 2.469 152 D HA 0.289 4.929 4.640 0.000 0.000 0.213 152 D C 0.469 176.708 176.300 -0.101 0.000 1.135 152 D CA 0.307 54.241 54.000 -0.111 0.000 0.834 152 D CB 0.407 41.091 40.800 -0.193 0.000 1.009 152 D HN 0.153 nan 8.370 nan 0.000 0.507 153 F N 0.216 120.096 119.950 -0.117 0.000 2.850 153 F HA 0.308 4.835 4.527 0.000 0.000 0.329 153 F C 1.651 177.435 175.800 -0.026 0.000 1.182 153 F CA -0.830 57.145 58.000 -0.043 0.000 1.270 153 F CB 0.619 39.627 39.000 0.014 0.000 0.979 153 F HN -0.097 nan 8.300 nan 0.000 0.506 154 G N 0.521 109.356 108.800 0.058 0.000 2.256 154 G HA2 -0.313 3.647 3.960 0.000 0.000 0.279 154 G HA3 -0.313 3.647 3.960 0.000 0.000 0.279 154 G C 1.146 176.021 174.900 -0.042 0.000 0.998 154 G CA 0.768 45.862 45.100 -0.011 0.000 0.720 154 G HN 0.719 nan 8.290 nan 0.000 0.521 155 G N -1.234 107.570 108.800 0.006 0.000 2.495 155 G HA2 0.558 4.518 3.960 0.000 0.000 0.219 155 G HA3 0.558 4.518 3.960 0.000 0.000 0.219 155 G C 0.096 174.702 174.900 -0.489 0.000 1.875 155 G CA 0.151 45.160 45.100 -0.152 0.000 0.757 155 G HN 0.380 nan 8.290 nan 0.000 0.682 156 Y N -2.078 118.326 120.300 0.173 0.000 2.698 156 Y HA 0.724 5.274 4.550 0.000 0.000 0.332 156 Y C -1.303 174.811 175.900 0.356 0.000 1.119 156 Y CA -1.109 57.084 58.100 0.154 0.000 1.109 156 Y CB 2.144 40.603 38.460 -0.002 0.000 1.308 156 Y HN 0.347 nan 8.280 nan 0.000 0.499 157 Y N 0.261 120.747 120.300 0.309 0.000 2.424 157 Y HA 0.445 4.995 4.550 0.000 0.000 0.323 157 Y C -1.695 174.310 175.900 0.175 0.000 1.174 157 Y CA -1.764 56.502 58.100 0.278 0.000 1.060 157 Y CB 1.227 39.833 38.460 0.244 0.000 1.314 157 Y HN 0.838 nan 8.280 nan 0.000 0.439 158 C N 10.222 129.291 119.300 -0.386 0.000 2.264 158 C HA 0.476 4.936 4.460 0.000 0.000 0.322 158 C C -1.256 173.262 174.990 -0.787 0.000 1.210 158 C CA -2.011 56.766 59.018 -0.402 0.000 1.539 158 C CB 0.239 27.916 27.740 -0.105 0.000 2.167 158 C HN 0.754 nan 8.230 nan 0.000 0.463 159 P HA -0.063 nan 4.420 nan 0.000 0.226 159 P C 1.428 178.541 177.300 -0.312 0.000 1.146 159 P CA 1.283 64.077 63.100 -0.510 0.000 0.773 159 P CB -0.083 31.500 31.700 -0.194 0.000 0.772 160 c N -1.381 117.027 118.600 -0.320 0.000 2.440 160 c HA -0.058 4.512 4.570 0.000 0.000 0.278 160 c C 1.638 175.254 174.090 -0.790 0.000 1.295 160 c CA 1.095 57.133 56.329 -0.485 0.000 1.738 160 c CB -1.951 40.313 42.510 -0.409 0.000 1.987 160 c HN 0.421 nan 8.230 nan 0.000 0.492 161 H N -2.199 116.853 119.070 -0.030 0.000 3.234 161 H HA 0.342 4.898 4.556 0.000 0.000 0.253 161 H C 1.000 176.283 175.328 -0.074 0.000 1.171 161 H CA 0.440 56.483 56.048 -0.007 0.000 0.990 161 H CB -0.262 29.550 29.762 0.083 0.000 2.344 161 H HN 0.274 nan 8.280 nan 0.000 0.713 162 G N 1.396 110.161 108.800 -0.059 0.000 2.333 162 G HA2 -0.283 3.677 3.960 0.000 0.000 0.296 162 G HA3 -0.283 3.677 3.960 0.000 0.000 0.296 162 G C -0.271 174.545 174.900 -0.140 0.000 1.059 162 G CA 0.433 45.527 45.100 -0.010 0.000 1.050 162 G HN 0.320 nan 8.290 nan 0.000 0.508 163 S N 1.017 116.643 115.700 -0.123 0.000 2.457 163 S HA 0.521 4.991 4.470 0.000 0.000 0.289 163 S C 0.027 174.674 174.600 0.078 0.000 1.163 163 S CA -0.708 57.438 58.200 -0.091 0.000 1.078 163 S CB 0.774 64.001 63.200 0.046 0.000 0.987 163 S HN 0.424 nan 8.310 nan 0.000 0.482 164 H N 2.511 121.632 119.070 0.085 0.000 2.517 164 H HA 0.357 4.913 4.556 0.000 0.000 0.317 164 H C -1.025 174.251 175.328 -0.087 0.000 1.080 164 H CA -0.132 55.973 56.048 0.095 0.000 1.301 164 H CB 0.464 30.133 29.762 -0.155 0.000 1.425 164 H HN 0.509 nan 8.280 nan 0.000 0.471 165 Y N 1.460 121.870 120.300 0.183 0.000 2.429 165 Y HA 0.130 4.680 4.550 0.000 0.000 0.342 165 Y C 0.660 176.694 175.900 0.225 0.000 1.004 165 Y CA -1.078 57.121 58.100 0.166 0.000 1.075 165 Y CB 1.143 39.757 38.460 0.257 0.000 1.214 165 Y HN 0.606 nan 8.280 nan 0.000 0.455 166 D N 0.363 120.963 120.400 0.334 0.000 2.469 166 D HA 0.414 5.054 4.640 0.000 0.000 0.278 166 D C 0.879 177.371 176.300 0.319 0.000 1.231 166 D CA -0.314 53.875 54.000 0.316 0.000 1.075 166 D CB 0.338 41.300 40.800 0.272 0.000 1.121 166 D HN 0.484 nan 8.370 nan 0.000 0.571 167 A N -1.025 121.924 122.820 0.215 0.000 2.209 167 A HA 0.011 4.331 4.320 0.000 0.000 0.212 167 A C 1.885 179.610 177.584 0.236 0.000 1.158 167 A CA 1.062 53.209 52.037 0.185 0.000 0.742 167 A CB -0.775 18.282 19.000 0.094 0.000 0.790 167 A HN 0.372 nan 8.150 nan 0.000 0.472 168 S N -1.655 114.184 115.700 0.232 0.000 2.556 168 S HA 0.358 4.828 4.470 0.000 0.000 0.216 168 S C 1.375 176.112 174.600 0.228 0.000 0.970 168 S CA 1.128 59.452 58.200 0.206 0.000 0.912 168 S CB -0.317 62.984 63.200 0.168 0.000 0.790 168 S HN 1.654 nan 8.310 nan 0.000 0.504 169 G N 1.741 110.726 108.800 0.309 0.000 2.162 169 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 169 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 169 G C 0.032 175.144 174.900 0.354 0.000 0.976 169 G CA 0.173 45.461 45.100 0.314 0.000 0.655 169 G HN 0.574 nan 8.290 nan 0.000 0.533 170 R N -0.394 120.248 120.500 0.236 0.000 2.490 170 R HA 0.496 4.836 4.340 0.000 0.000 0.280 170 R C 0.352 176.641 176.300 -0.018 0.000 1.077 170 R CA -0.674 55.498 56.100 0.120 0.000 1.065 170 R CB 0.944 31.296 30.300 0.088 0.000 1.003 170 R HN 0.252 nan 8.270 nan 0.000 0.470 171 I N 2.520 122.981 120.570 -0.182 0.000 2.471 171 I HA 0.014 4.184 4.170 0.000 0.000 0.286 171 I C 0.695 176.626 176.117 -0.310 0.000 1.079 171 I CA 0.314 61.327 61.300 -0.479 0.000 1.398 171 I CB 0.578 38.312 38.000 -0.444 0.000 1.403 171 I HN 0.552 nan 8.210 nan 0.000 0.530 172 R N 5.419 125.672 120.500 -0.411 0.000 2.276 172 R HA 0.325 4.665 4.340 0.000 0.000 0.195 172 R C 0.069 176.141 176.300 -0.381 0.000 0.908 172 R CA 0.152 55.995 56.100 -0.428 0.000 1.083 172 R CB 0.039 29.826 30.300 -0.854 0.000 1.182 172 R HN 0.537 nan 8.270 nan 0.000 0.608 173 K N -0.467 119.713 120.400 -0.366 0.000 2.527 173 K HA 0.467 4.787 4.320 0.000 0.000 0.260 173 K C -0.771 175.732 176.600 -0.163 0.000 0.937 173 K CA 0.107 56.304 56.287 -0.151 0.000 0.826 173 K CB 2.216 34.743 32.500 0.046 0.000 1.359 173 K HN 0.215 nan 8.250 nan 0.000 0.434 174 G N 2.382 111.104 108.800 -0.129 0.000 2.318 174 G HA2 -0.093 3.867 3.960 0.000 0.000 0.367 174 G HA3 -0.093 3.867 3.960 0.000 0.000 0.367 174 G C -2.627 172.159 174.900 -0.189 0.000 1.260 174 G CA -0.581 44.416 45.100 -0.172 0.000 1.055 174 G HN 0.451 nan 8.290 nan 0.000 0.484 175 P HA 0.430 nan 4.420 nan 0.000 0.244 175 P C 0.948 178.011 177.300 -0.396 0.000 1.191 175 P CA 1.042 63.906 63.100 -0.392 0.000 0.829 175 P CB 0.372 31.664 31.700 -0.680 0.000 1.008 176 A N 2.530 125.135 122.820 -0.359 0.000 2.584 176 A HA 0.064 4.384 4.320 0.000 0.000 0.239 176 A C -0.944 176.593 177.584 -0.078 0.000 1.043 176 A CA -0.259 51.691 52.037 -0.145 0.000 0.756 176 A CB -0.398 18.546 19.000 -0.093 0.000 0.963 176 A HN 0.144 nan 8.150 nan 0.000 0.511 177 P HA -0.016 nan 4.420 nan 0.000 0.217 177 P C 0.114 177.643 177.300 0.382 0.000 1.153 177 P CA 1.214 64.331 63.100 0.030 0.000 0.843 177 P CB 0.200 31.742 31.700 -0.262 0.000 0.794 178 Y N -0.966 119.338 120.300 0.006 0.000 2.686 178 Y HA 0.383 4.933 4.550 0.000 0.000 0.330 178 Y C 0.879 176.790 175.900 0.018 0.000 1.082 178 Y CA -1.646 56.461 58.100 0.011 0.000 1.158 178 Y CB 0.857 39.338 38.460 0.035 0.000 1.333 178 Y HN -0.289 nan 8.280 nan 0.000 0.519 179 N N 1.300 120.128 118.700 0.213 0.000 2.455 179 N HA 0.235 4.975 4.740 0.000 0.000 0.280 179 N C -0.688 174.966 175.510 0.239 0.000 1.055 179 N CA -0.425 52.729 53.050 0.174 0.000 0.961 179 N CB 1.414 39.967 38.487 0.109 0.000 1.121 179 N HN 0.452 nan 8.380 nan 0.000 0.476 180 L N 1.175 122.602 121.223 0.340 0.000 2.742 180 L HA -0.161 4.179 4.340 0.000 0.000 0.297 180 L C 1.461 178.405 176.870 0.123 0.000 1.238 180 L CA 0.799 55.764 54.840 0.208 0.000 0.895 180 L CB 0.156 42.276 42.059 0.102 0.000 1.166 180 L HN 0.493 nan 8.230 nan 0.000 0.494 181 E N 2.798 123.050 120.200 0.086 0.000 2.437 181 E HA 0.105 4.455 4.350 0.000 0.000 0.263 181 E C -1.126 175.488 176.600 0.025 0.000 1.030 181 E CA -0.489 55.948 56.400 0.061 0.000 0.934 181 E CB 0.886 30.615 29.700 0.048 0.000 0.943 181 E HN 0.324 nan 8.360 nan 0.000 0.444 182 V N 6.803 126.727 119.914 0.016 0.000 2.357 182 V HA 0.309 4.429 4.120 0.000 0.000 0.284 182 V C -1.698 174.366 176.094 -0.051 0.000 1.018 182 V CA -1.417 60.860 62.300 -0.039 0.000 0.841 182 V CB 0.929 32.747 31.823 -0.009 0.000 0.991 182 V HN 0.751 nan 8.190 nan 0.000 0.437 183 P HA 0.131 nan 4.420 nan 0.000 0.274 183 P C -0.128 177.136 177.300 -0.060 0.000 1.256 183 P CA -0.189 62.890 63.100 -0.035 0.000 0.795 183 P CB 0.849 32.517 31.700 -0.054 0.000 1.038 184 T N 0.936 115.525 114.554 0.058 0.000 3.151 184 T HA 0.346 4.696 4.350 0.000 0.000 0.332 184 T C -0.052 174.741 174.700 0.155 0.000 1.245 184 T CA -0.706 61.464 62.100 0.117 0.000 1.019 184 T CB -1.626 67.300 68.868 0.098 0.000 1.109 184 T HN 0.308 nan 8.240 nan 0.000 0.621 185 Y N 2.037 122.263 120.300 -0.123 0.000 2.458 185 Y HA 0.790 5.340 4.550 0.000 0.000 0.322 185 Y C -0.052 175.724 175.900 -0.207 0.000 1.259 185 Y CA -1.702 56.272 58.100 -0.209 0.000 1.302 185 Y CB 1.052 39.316 38.460 -0.326 0.000 1.314 185 Y HN 0.367 nan 8.280 nan 0.000 0.509 186 Q N 1.042 120.728 119.800 -0.190 0.000 2.389 186 Q HA 0.421 4.761 4.340 0.000 0.000 0.277 186 Q C -2.167 173.659 176.000 -0.289 0.000 1.082 186 Q CA -0.601 55.060 55.803 -0.236 0.000 0.810 186 Q CB 1.867 30.553 28.738 -0.087 0.000 1.374 186 Q HN 0.654 nan 8.270 nan 0.000 0.422 187 F N 1.764 121.597 119.950 -0.197 0.000 2.380 187 F HA 0.634 5.161 4.527 0.000 0.000 0.321 187 F C 0.528 176.252 175.800 -0.126 0.000 1.103 187 F CA -0.252 57.638 58.000 -0.184 0.000 1.067 187 F CB 1.350 40.238 39.000 -0.187 0.000 1.265 187 F HN 0.480 nan 8.300 nan 0.000 0.517 188 V N -0.450 119.562 119.914 0.163 0.000 5.989 188 V HA 0.310 4.430 4.120 0.000 0.000 0.079 188 V C 0.851 176.940 176.094 -0.008 0.000 0.875 188 V CA 0.092 62.416 62.300 0.040 0.000 1.165 188 V CB -0.630 31.201 31.823 0.013 0.000 2.011 188 V HN 0.838 nan 8.190 nan 0.000 0.555 189 G N 0.252 109.041 108.800 -0.018 0.000 2.593 189 G HA2 0.050 4.010 3.960 0.000 0.000 0.279 189 G HA3 0.050 4.010 3.960 0.000 0.000 0.279 189 G C 0.214 175.065 174.900 -0.080 0.000 1.329 189 G CA 0.647 45.722 45.100 -0.042 0.000 1.036 189 G HN 0.543 nan 8.290 nan 0.000 0.555 190 D N -0.278 120.078 120.400 -0.074 0.000 2.333 190 D HA 0.021 4.661 4.640 0.000 0.000 0.208 190 D C 0.302 176.549 176.300 -0.088 0.000 0.984 190 D CA 0.959 54.906 54.000 -0.089 0.000 0.873 190 D CB 0.359 41.128 40.800 -0.052 0.000 0.935 190 D HN 0.578 nan 8.370 nan 0.000 0.521 191 D N 0.462 120.814 120.400 -0.079 0.000 3.250 191 D HA 0.176 4.816 4.640 0.000 0.000 0.252 191 D C -0.611 175.630 176.300 -0.097 0.000 1.342 191 D CA -0.479 53.465 54.000 -0.092 0.000 0.807 191 D CB -0.322 40.461 40.800 -0.028 0.000 1.449 191 D HN -0.076 nan 8.370 nan 0.000 0.610 192 L N 0.300 121.458 121.223 -0.108 0.000 2.969 192 L HA 0.407 4.747 4.340 0.000 0.000 0.250 192 L C -2.235 174.595 176.870 -0.067 0.000 0.953 192 L CA -0.591 54.196 54.840 -0.087 0.000 1.066 192 L CB 1.433 43.462 42.059 -0.049 0.000 1.497 192 L HN 0.088 nan 8.230 nan 0.000 0.512 193 V N 5.256 125.093 119.914 -0.129 0.000 2.881 193 V HA 0.840 4.960 4.120 0.000 0.000 0.316 193 V C -0.696 175.284 176.094 -0.190 0.000 1.070 193 V CA -0.349 61.863 62.300 -0.147 0.000 0.976 193 V CB 2.389 34.033 31.823 -0.299 0.000 1.038 193 V HN 0.545 nan 8.190 nan 0.000 0.446 194 V N 5.034 124.831 119.914 -0.196 0.000 2.769 194 V HA 0.470 4.590 4.120 0.000 0.000 0.312 194 V C 0.471 176.445 176.094 -0.200 0.000 1.058 194 V CA -0.162 62.035 62.300 -0.172 0.000 0.952 194 V CB 1.820 33.579 31.823 -0.106 0.000 1.019 194 V HN 0.692 nan 8.190 nan 0.000 0.445 195 V N 1.190 120.962 119.914 -0.238 0.000 3.562 195 V HA 0.285 4.405 4.120 0.000 0.000 0.270 195 V C 1.310 177.308 176.094 -0.160 0.000 1.418 195 V CA 0.768 62.875 62.300 -0.322 0.000 1.033 195 V CB 0.446 31.805 31.823 -0.774 0.000 0.820 195 V HN 0.968 nan 8.190 nan 0.000 0.441 196 G N 0.000 108.770 108.800 -0.051 0.000 5.446 196 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 196 G CA 0.000 45.156 45.100 0.094 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925