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 3h1k_1_E 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 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 H N 0.411 119.485 119.070 0.006 0.000 2.551 2 H HA 0.212 4.768 4.556 -0.000 0.000 0.266 2 H C 1.016 176.349 175.328 0.008 0.000 0.977 2 H CA 1.267 57.320 56.048 0.008 0.000 1.163 2 H CB -0.204 29.563 29.762 0.008 0.000 1.381 2 H HN 0.718 nan 8.280 nan 0.000 0.581 3 N N 1.153 119.423 118.700 -0.716 0.000 2.409 3 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 3 N C 0.278 175.662 175.510 -0.210 0.000 1.032 3 N CA 0.567 53.304 53.050 -0.521 0.000 0.898 3 N CB 0.099 38.349 38.487 -0.396 0.000 0.971 3 N HN 0.385 nan 8.380 nan 0.000 0.441 4 D N 0.799 121.115 120.400 -0.141 0.000 2.336 4 D HA 0.058 4.698 4.640 -0.000 0.000 0.229 4 D C 0.034 176.311 176.300 -0.038 0.000 1.061 4 D CA 0.254 54.214 54.000 -0.068 0.000 0.875 4 D CB 0.524 41.297 40.800 -0.044 0.000 0.904 4 D HN -0.034 nan 8.370 nan 0.000 0.525 5 V N 0.735 120.629 119.914 -0.033 0.000 2.495 5 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 5 V C 0.260 176.360 176.094 0.010 0.000 1.031 5 V CA -0.633 61.668 62.300 0.001 0.000 0.871 5 V CB 1.995 33.835 31.823 0.029 0.000 0.988 5 V HN 0.036 nan 8.190 nan 0.000 0.432 6 T N 0.701 115.264 114.554 0.016 0.000 2.909 6 T HA 0.623 4.973 4.350 -0.000 0.000 0.299 6 T C -0.634 174.090 174.700 0.041 0.000 1.073 6 T CA -0.767 61.348 62.100 0.026 0.000 0.999 6 T CB 1.663 70.540 68.868 0.014 0.000 1.098 6 T HN 0.255 nan 8.240 nan 0.000 0.477 7 V N 3.929 123.883 119.914 0.067 0.000 2.446 7 V HA 0.196 4.316 4.120 -0.000 0.000 0.276 7 V C -1.453 174.692 176.094 0.086 0.000 1.030 7 V CA -0.936 61.431 62.300 0.112 0.000 1.033 7 V CB -0.454 31.465 31.823 0.159 0.000 0.993 7 V HN 0.820 nan 8.190 nan 0.000 0.477 8 P HA -0.021 nan 4.420 nan 0.000 0.273 8 P C -0.398 176.812 177.300 -0.150 0.000 1.248 8 P CA -0.174 62.856 63.100 -0.117 0.000 0.817 8 P CB 0.313 31.865 31.700 -0.248 0.000 0.995 9 D N -0.232 120.049 120.400 -0.199 0.000 2.313 9 D HA 0.150 4.789 4.640 -0.000 0.000 0.239 9 D C -0.287 175.876 176.300 -0.228 0.000 1.142 9 D CA -0.131 53.795 54.000 -0.122 0.000 0.847 9 D CB -0.045 40.709 40.800 -0.076 0.000 1.082 9 D HN 0.151 nan 8.370 nan 0.000 0.480 10 F N 1.684 121.678 119.950 0.074 0.000 2.645 10 F HA 0.064 4.591 4.527 -0.000 0.000 0.300 10 F C 2.246 178.081 175.800 0.058 0.000 1.115 10 F CA -0.305 57.784 58.000 0.149 0.000 1.355 10 F CB 0.180 39.283 39.000 0.172 0.000 1.026 10 F HN 0.265 nan 8.300 nan 0.000 0.536 11 S N 1.129 116.875 115.700 0.076 0.000 2.412 11 S HA -0.406 4.063 4.470 -0.000 0.000 0.246 11 S C 2.525 177.089 174.600 -0.060 0.000 1.073 11 S CA 1.986 60.190 58.200 0.007 0.000 1.186 11 S CB -0.794 62.381 63.200 -0.043 0.000 1.084 11 S HN 0.511 nan 8.310 nan 0.000 0.434 12 A N 0.128 122.811 122.820 -0.228 0.000 1.958 12 A HA -0.172 4.147 4.320 -0.000 0.000 0.221 12 A C 1.830 179.206 177.584 -0.346 0.000 1.178 12 A CA 2.096 53.895 52.037 -0.397 0.000 0.642 12 A CB -0.855 17.723 19.000 -0.703 0.000 0.816 12 A HN 0.692 nan 8.150 nan 0.000 0.453 13 Y N -1.112 119.246 120.300 0.096 0.000 2.478 13 Y HA 0.269 4.819 4.550 -0.000 0.000 0.261 13 Y C 1.307 177.247 175.900 0.067 0.000 1.127 13 Y CA -0.337 57.821 58.100 0.097 0.000 1.288 13 Y CB -0.066 38.493 38.460 0.167 0.000 1.084 13 Y HN 0.125 nan 8.280 nan 0.000 0.530 14 R N 1.185 121.798 120.500 0.189 0.000 2.679 14 R HA 0.230 4.570 4.340 -0.000 0.000 0.269 14 R C 0.245 176.576 176.300 0.052 0.000 1.076 14 R CA -0.417 55.748 56.100 0.108 0.000 1.160 14 R CB 0.520 30.875 30.300 0.092 0.000 1.054 14 R HN 0.118 nan 8.270 nan 0.000 0.507 15 R N 1.341 121.855 120.500 0.022 0.000 2.582 15 R HA -0.060 4.280 4.340 -0.000 0.000 0.271 15 R C 1.183 177.475 176.300 -0.013 0.000 1.078 15 R CA -0.171 55.924 56.100 -0.008 0.000 1.127 15 R CB 0.524 30.808 30.300 -0.027 0.000 1.038 15 R HN 0.747 nan 8.270 nan 0.000 0.500 16 E N 1.619 121.802 120.200 -0.029 0.000 2.136 16 E HA -0.310 4.040 4.350 -0.000 0.000 0.202 16 E C 0.465 177.052 176.600 -0.022 0.000 1.019 16 E CA 1.945 58.328 56.400 -0.028 0.000 0.819 16 E CB 0.230 29.905 29.700 -0.042 0.000 0.739 16 E HN 0.512 nan 8.360 nan 0.000 0.458 17 D N -0.021 120.364 120.400 -0.025 0.000 2.107 17 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 17 D C 1.404 177.699 176.300 -0.008 0.000 0.978 17 D CA 1.307 55.296 54.000 -0.017 0.000 0.852 17 D CB -0.353 40.434 40.800 -0.021 0.000 1.008 17 D HN 0.225 nan 8.370 nan 0.000 0.458 18 V N 0.382 120.292 119.914 -0.007 0.000 1.909 18 V HA 0.158 4.278 4.120 -0.000 0.000 0.253 18 V C 0.834 176.934 176.094 0.011 0.000 1.734 18 V CA 0.268 62.568 62.300 0.001 0.000 1.661 18 V CB -0.269 31.553 31.823 -0.003 0.000 1.552 18 V HN -0.006 nan 8.190 nan 0.000 0.506 19 M N 0.890 120.496 119.600 0.009 0.000 2.329 19 M HA 0.505 4.985 4.480 -0.000 0.000 0.281 19 M C 0.320 176.629 176.300 0.014 0.000 1.088 19 M CA 0.567 55.876 55.300 0.016 0.000 1.108 19 M CB 0.677 33.281 32.600 0.007 0.000 1.657 19 M HN 0.513 nan 8.290 nan 0.000 0.579 20 D N 1.252 121.658 120.400 0.009 0.000 2.396 20 D HA 0.453 5.093 4.640 -0.000 0.000 0.225 20 D C 0.335 176.642 176.300 0.011 0.000 1.121 20 D CA 0.034 54.039 54.000 0.008 0.000 0.853 20 D CB 1.400 42.201 40.800 0.003 0.000 1.043 20 D HN 0.320 nan 8.370 nan 0.000 0.500 21 A N 3.303 126.131 122.820 0.014 0.000 2.142 21 A HA 0.067 4.387 4.320 -0.000 0.000 0.208 21 A C 1.172 178.763 177.584 0.012 0.000 1.344 21 A CA 1.008 53.055 52.037 0.016 0.000 1.045 21 A CB -0.758 18.255 19.000 0.020 0.000 0.784 21 A HN 0.567 nan 8.150 nan 0.000 0.509 22 T N -5.525 109.034 114.554 0.009 0.000 3.328 22 T HA 0.247 4.597 4.350 -0.000 0.000 0.305 22 T C 0.036 174.739 174.700 0.005 0.000 0.939 22 T CA 0.262 62.366 62.100 0.007 0.000 0.950 22 T CB -0.027 68.844 68.868 0.005 0.000 1.182 22 T HN 0.100 nan 8.240 nan 0.000 0.545 23 T N 1.960 116.517 114.554 0.005 0.000 2.812 23 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 23 T C -0.223 174.480 174.700 0.005 0.000 0.990 23 T CA -0.534 61.568 62.100 0.004 0.000 0.960 23 T CB 1.717 70.586 68.868 0.002 0.000 0.948 23 T HN 0.197 nan 8.240 nan 0.000 0.438 24 S N 2.315 118.018 115.700 0.004 0.000 2.571 24 S HA 0.030 4.500 4.470 -0.000 0.000 0.297 24 S C 1.747 176.350 174.600 0.004 0.000 1.234 24 S CA -0.116 58.087 58.200 0.005 0.000 1.120 24 S CB -0.079 63.124 63.200 0.005 0.000 0.923 24 S HN 0.822 nan 8.310 nan 0.000 0.504 25 S N 4.647 120.350 115.700 0.004 0.000 2.419 25 S HA -0.128 4.342 4.470 -0.000 0.000 0.233 25 S C 1.555 176.158 174.600 0.004 0.000 1.016 25 S CA 0.551 58.752 58.200 0.002 0.000 0.974 25 S CB -0.330 62.871 63.200 0.000 0.000 0.786 25 S HN 0.803 nan 8.310 nan 0.000 0.492 26 Q N 1.450 121.254 119.800 0.006 0.000 2.515 26 Q HA -0.071 4.269 4.340 -0.000 0.000 0.215 26 Q C 2.181 178.187 176.000 0.010 0.000 0.983 26 Q CA 1.674 57.483 55.803 0.009 0.000 0.905 26 Q CB -0.884 27.859 28.738 0.009 0.000 0.961 26 Q HN 0.989 nan 8.270 nan 0.000 0.503 27 T N -3.402 111.157 114.554 0.008 0.000 3.004 27 T HA -0.022 4.328 4.350 -0.000 0.000 0.243 27 T C 1.938 176.644 174.700 0.010 0.000 1.020 27 T CA 0.811 62.916 62.100 0.009 0.000 1.145 27 T CB -0.334 68.537 68.868 0.006 0.000 0.876 27 T HN 0.249 nan 8.240 nan 0.000 0.449 28 S N 2.376 118.080 115.700 0.006 0.000 2.561 28 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 28 S C 2.200 176.805 174.600 0.009 0.000 0.977 28 S CA 0.710 58.913 58.200 0.004 0.000 0.926 28 S CB -0.838 62.359 63.200 -0.004 0.000 0.769 28 S HN 0.741 nan 8.310 nan 0.000 0.533 29 S N 3.296 119.004 115.700 0.013 0.000 2.378 29 S HA -0.288 4.182 4.470 -0.000 0.000 0.221 29 S C 1.779 176.400 174.600 0.035 0.000 1.037 29 S CA 1.400 59.612 58.200 0.020 0.000 1.069 29 S CB -1.063 62.150 63.200 0.022 0.000 1.006 29 S HN 0.640 nan 8.310 nan 0.000 0.423 30 E N 1.417 121.642 120.200 0.042 0.000 2.114 30 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 30 E C 1.879 178.520 176.600 0.068 0.000 1.008 30 E CA 1.645 58.081 56.400 0.059 0.000 0.810 30 E CB -0.502 29.226 29.700 0.047 0.000 0.739 30 E HN 0.580 nan 8.360 nan 0.000 0.456 31 D N 0.306 120.736 120.400 0.050 0.000 2.077 31 D HA -0.098 4.542 4.640 -0.000 0.000 0.193 31 D C 2.025 178.367 176.300 0.070 0.000 0.989 31 D CA 0.960 54.994 54.000 0.056 0.000 0.831 31 D CB -0.180 40.635 40.800 0.025 0.000 0.979 31 D HN 0.042 nan 8.370 nan 0.000 0.449 32 R N 0.491 121.011 120.500 0.033 0.000 2.159 32 R HA -0.221 4.119 4.340 -0.000 0.000 0.249 32 R C 2.268 178.595 176.300 0.045 0.000 1.136 32 R CA 1.693 57.806 56.100 0.020 0.000 0.951 32 R CB -0.234 30.062 30.300 -0.007 0.000 0.876 32 R HN 0.248 nan 8.270 nan 0.000 0.440 33 K N -0.660 119.759 120.400 0.032 0.000 2.007 33 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 33 K C 2.310 178.966 176.600 0.094 0.000 1.047 33 K CA 1.182 57.456 56.287 -0.023 0.000 0.937 33 K CB -0.402 32.152 32.500 0.091 0.000 0.718 33 K HN 0.317 nan 8.250 nan 0.000 0.438 34 G N 1.419 110.327 108.800 0.180 0.000 2.550 34 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.222 34 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.222 34 G C 1.305 176.312 174.900 0.180 0.000 1.113 34 G CA 0.869 46.085 45.100 0.193 0.000 0.748 34 G HN 0.227 nan 8.290 nan 0.000 0.585 35 F N 2.048 122.010 119.950 0.020 0.000 2.022 35 F HA -0.042 4.485 4.527 -0.000 0.000 0.293 35 F C 2.968 178.763 175.800 -0.009 0.000 1.142 35 F CA 1.946 59.947 58.000 0.003 0.000 1.177 35 F CB -0.600 38.390 39.000 -0.017 0.000 0.982 35 F HN 0.152 nan 8.300 nan 0.000 0.473 36 S N -0.348 115.377 115.700 0.041 0.000 2.365 36 S HA -0.290 4.180 4.470 -0.000 0.000 0.225 36 S C 1.955 176.464 174.600 -0.151 0.000 1.039 36 S CA 1.838 59.953 58.200 -0.141 0.000 1.033 36 S CB -1.167 61.940 63.200 -0.155 0.000 0.887 36 S HN 0.551 nan 8.310 nan 0.000 0.447 37 Y N 0.895 121.168 120.300 -0.046 0.000 2.384 37 Y HA -0.089 4.461 4.550 -0.000 0.000 0.289 37 Y C 2.250 178.095 175.900 -0.091 0.000 1.152 37 Y CA 0.407 58.477 58.100 -0.050 0.000 1.258 37 Y CB -0.122 38.327 38.460 -0.018 0.000 0.979 37 Y HN 0.214 nan 8.280 nan 0.000 0.549 38 L N -1.211 120.009 121.223 -0.005 0.000 2.049 38 L HA -0.169 4.171 4.340 -0.000 0.000 0.203 38 L C 2.246 179.020 176.870 -0.159 0.000 1.074 38 L CA 0.670 55.456 54.840 -0.090 0.000 0.749 38 L CB -0.480 41.491 42.059 -0.148 0.000 0.907 38 L HN -0.051 nan 8.230 nan 0.000 0.439 39 V N 0.087 119.817 119.914 -0.307 0.000 2.233 39 V HA -0.423 3.697 4.120 -0.000 0.000 0.252 39 V C 2.534 178.557 176.094 -0.117 0.000 1.063 39 V CA 2.611 64.754 62.300 -0.262 0.000 1.032 39 V CB -1.008 30.640 31.823 -0.293 0.000 0.645 39 V HN 0.570 nan 8.190 nan 0.000 0.446 40 T N 0.072 114.588 114.554 -0.064 0.000 2.555 40 T HA -0.275 4.075 4.350 -0.000 0.000 0.264 40 T C 2.021 176.720 174.700 -0.002 0.000 1.083 40 T CA 2.158 64.258 62.100 -0.001 0.000 1.179 40 T CB -0.735 68.180 68.868 0.079 0.000 0.863 40 T HN 0.631 nan 8.240 nan 0.000 0.412 41 A N 1.054 123.879 122.820 0.010 0.000 1.896 41 A HA -0.270 4.050 4.320 -0.000 0.000 0.220 41 A C 2.543 180.114 177.584 -0.021 0.000 1.206 41 A CA 2.810 54.843 52.037 -0.007 0.000 0.647 41 A CB -1.610 17.385 19.000 -0.009 0.000 0.828 41 A HN 0.535 nan 8.150 nan 0.000 0.455 42 T N -0.028 114.503 114.554 -0.040 0.000 2.622 42 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 42 T C 2.220 176.901 174.700 -0.031 0.000 1.047 42 T CA 2.227 64.300 62.100 -0.044 0.000 1.159 42 T CB -0.687 68.140 68.868 -0.067 0.000 0.863 42 T HN 0.757 nan 8.240 nan 0.000 0.422 43 A N 0.291 123.092 122.820 -0.033 0.000 2.054 43 A HA -0.211 4.109 4.320 -0.000 0.000 0.223 43 A C 2.681 180.261 177.584 -0.006 0.000 1.169 43 A CA 1.924 53.950 52.037 -0.019 0.000 0.655 43 A CB -1.399 17.589 19.000 -0.019 0.000 0.812 43 A HN 0.686 nan 8.150 nan 0.000 0.462 44 C N -1.843 117.454 119.300 -0.005 0.000 2.476 44 C HA -0.020 4.440 4.460 -0.000 0.000 0.278 44 C C 2.695 177.691 174.990 0.009 0.000 1.274 44 C CA 0.842 59.861 59.018 0.001 0.000 1.713 44 C CB -1.224 26.515 27.740 -0.002 0.000 2.039 44 C HN 0.482 nan 8.230 nan 0.000 0.484 45 V N 1.691 121.608 119.914 0.005 0.000 2.332 45 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 45 V C 2.718 178.836 176.094 0.040 0.000 1.055 45 V CA 2.266 64.576 62.300 0.017 0.000 1.038 45 V CB -1.326 30.497 31.823 0.000 0.000 0.651 45 V HN 0.610 nan 8.190 nan 0.000 0.450 46 A N -0.456 122.375 122.820 0.019 0.000 1.883 46 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 46 A C 2.390 180.021 177.584 0.078 0.000 1.186 46 A CA 2.728 54.783 52.037 0.030 0.000 0.624 46 A CB -1.083 17.918 19.000 0.002 0.000 0.822 46 A HN 0.497 nan 8.150 nan 0.000 0.444 47 T N 0.112 114.693 114.554 0.045 0.000 2.569 47 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 47 T C 2.253 176.979 174.700 0.043 0.000 1.074 47 T CA 2.304 64.425 62.100 0.035 0.000 1.176 47 T CB -0.822 68.053 68.868 0.013 0.000 0.863 47 T HN 0.734 nan 8.240 nan 0.000 0.410 48 A N 1.049 123.890 122.820 0.035 0.000 1.900 48 A HA -0.302 4.018 4.320 -0.000 0.000 0.225 48 A C 1.959 179.563 177.584 0.034 0.000 1.414 48 A CA 2.812 54.864 52.037 0.025 0.000 0.702 48 A CB -1.603 17.416 19.000 0.033 0.000 0.845 48 A HN 0.660 nan 8.150 nan 0.000 0.478 49 Y N 0.306 120.586 120.300 -0.034 0.000 1.956 49 Y HA -0.242 4.308 4.550 -0.000 0.000 0.258 49 Y C 2.796 178.668 175.900 -0.046 0.000 1.152 49 Y CA 2.376 60.454 58.100 -0.036 0.000 1.093 49 Y CB -1.120 37.322 38.460 -0.030 0.000 0.945 49 Y HN 0.412 nan 8.280 nan 0.000 0.488 50 A N 0.737 123.543 122.820 -0.024 0.000 1.896 50 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 50 A C 2.482 179.944 177.584 -0.205 0.000 1.206 50 A CA 3.209 55.164 52.037 -0.136 0.000 0.647 50 A CB -1.872 17.137 19.000 0.014 0.000 0.828 50 A HN 0.854 nan 8.150 nan 0.000 0.455 51 A N -0.300 122.442 122.820 -0.129 0.000 1.849 51 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 51 A C 2.195 179.671 177.584 -0.180 0.000 1.202 51 A CA 2.619 54.574 52.037 -0.136 0.000 0.629 51 A CB -0.668 18.284 19.000 -0.081 0.000 0.834 51 A HN 0.479 nan 8.150 nan 0.000 0.447 52 K N 0.155 120.456 120.400 -0.165 0.000 2.052 52 K HA -0.249 4.071 4.320 -0.000 0.000 0.215 52 K C 1.770 178.233 176.600 -0.228 0.000 1.053 52 K CA 2.306 58.492 56.287 -0.168 0.000 0.934 52 K CB -0.797 31.616 32.500 -0.145 0.000 0.717 52 K HN 0.586 nan 8.250 nan 0.000 0.450 53 N N 0.578 119.079 118.700 -0.332 0.000 2.013 53 N HA -0.163 4.577 4.740 -0.000 0.000 0.195 53 N C 2.068 177.398 175.510 -0.299 0.000 1.051 53 N CA 1.742 54.592 53.050 -0.333 0.000 0.851 53 N CB -0.718 37.497 38.487 -0.454 0.000 1.044 53 N HN 0.015 nan 8.380 nan 0.000 0.422 54 V N 1.584 121.287 119.914 -0.351 0.000 2.363 54 V HA -0.212 3.908 4.120 -0.000 0.000 0.254 54 V C 2.519 178.214 176.094 -0.665 0.000 1.074 54 V CA 1.375 63.349 62.300 -0.543 0.000 1.069 54 V CB -0.512 30.986 31.823 -0.541 0.000 0.659 54 V HN 0.097 nan 8.190 nan 0.000 0.455 55 V N -0.497 119.184 119.914 -0.389 0.000 2.358 55 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 55 V C 2.504 178.521 176.094 -0.128 0.000 1.047 55 V CA 2.507 64.664 62.300 -0.238 0.000 1.035 55 V CB -0.802 30.936 31.823 -0.142 0.000 0.658 55 V HN 0.648 nan 8.190 nan 0.000 0.452 56 T N -0.504 113.972 114.554 -0.131 0.000 2.652 56 T HA -0.289 4.061 4.350 -0.000 0.000 0.267 56 T C 1.907 176.590 174.700 -0.029 0.000 1.039 56 T CA 1.816 63.874 62.100 -0.071 0.000 1.153 56 T CB -0.316 68.500 68.868 -0.085 0.000 0.863 56 T HN 0.513 nan 8.240 nan 0.000 0.428 57 Q N 0.068 119.831 119.800 -0.063 0.000 2.096 57 Q HA -0.119 4.221 4.340 -0.000 0.000 0.208 57 Q C 2.141 178.295 176.000 0.257 0.000 0.993 57 Q CA 1.804 57.634 55.803 0.046 0.000 0.862 57 Q CB -0.406 28.326 28.738 -0.010 0.000 0.915 57 Q HN 0.605 nan 8.270 nan 0.000 0.416 58 F N -0.495 119.436 119.950 -0.032 0.000 2.259 58 F HA -0.143 4.384 4.527 -0.000 0.000 0.298 58 F C 2.020 177.804 175.800 -0.025 0.000 1.088 58 F CA -0.332 57.652 58.000 -0.027 0.000 1.358 58 F CB 0.101 39.086 39.000 -0.025 0.000 1.040 58 F HN 0.125 nan 8.300 nan 0.000 0.505 59 I N 0.283 120.949 120.570 0.160 0.000 2.286 59 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 59 I C 2.501 178.648 176.117 0.050 0.000 1.104 59 I CA 1.243 62.590 61.300 0.077 0.000 1.397 59 I CB -1.521 36.502 38.000 0.038 0.000 1.072 59 I HN 0.010 nan 8.210 nan 0.000 0.417 60 S N 0.227 115.955 115.700 0.047 0.000 2.474 60 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 60 S C 2.095 176.713 174.600 0.029 0.000 0.997 60 S CA 1.043 59.260 58.200 0.028 0.000 0.949 60 S CB -0.700 62.513 63.200 0.022 0.000 0.766 60 S HN 0.514 nan 8.310 nan 0.000 0.517 61 S N 2.115 117.844 115.700 0.048 0.000 2.383 61 S HA -0.003 4.467 4.470 -0.000 0.000 0.229 61 S C 1.694 176.293 174.600 -0.002 0.000 1.030 61 S CA 0.878 59.091 58.200 0.021 0.000 1.002 61 S CB -0.574 62.632 63.200 0.009 0.000 0.829 61 S HN 0.602 nan 8.310 nan 0.000 0.467 62 L N 1.977 123.201 121.223 0.002 0.000 2.418 62 L HA 0.114 4.454 4.340 -0.000 0.000 0.218 62 L C 1.714 178.577 176.870 -0.012 0.000 1.125 62 L CA 0.365 55.199 54.840 -0.010 0.000 0.835 62 L CB -0.616 41.438 42.059 -0.008 0.000 0.953 62 L HN 0.449 nan 8.230 nan 0.000 0.454 63 S N 0.567 116.263 115.700 -0.006 0.000 2.617 63 S HA 0.378 4.848 4.470 -0.000 0.000 0.255 63 S C 0.545 175.136 174.600 -0.015 0.000 1.318 63 S CA -0.405 57.789 58.200 -0.011 0.000 0.978 63 S CB 0.870 64.066 63.200 -0.006 0.000 0.961 63 S HN 0.149 nan 8.310 nan 0.000 0.582 64 A N 1.463 124.272 122.820 -0.019 0.000 2.540 64 A HA 0.458 4.778 4.320 -0.000 0.000 0.239 64 A C 0.878 178.451 177.584 -0.018 0.000 1.061 64 A CA 0.035 52.059 52.037 -0.023 0.000 0.758 64 A CB -0.782 18.202 19.000 -0.027 0.000 0.991 64 A HN 1.391 nan 8.150 nan 0.000 0.502 65 S N 1.678 117.366 115.700 -0.020 0.000 2.672 65 S HA 0.570 5.040 4.470 -0.000 0.000 0.276 65 S C 1.402 175.994 174.600 -0.014 0.000 1.207 65 S CA -0.188 58.002 58.200 -0.016 0.000 1.002 65 S CB 1.257 64.446 63.200 -0.018 0.000 0.998 65 S HN 1.781 nan 8.310 nan 0.000 0.542 66 A N 1.582 124.396 122.820 -0.010 0.000 1.954 66 A HA -0.276 4.044 4.320 -0.000 0.000 0.222 66 A C 1.932 179.510 177.584 -0.009 0.000 1.199 66 A CA 2.326 54.359 52.037 -0.008 0.000 0.657 66 A CB -1.404 17.593 19.000 -0.005 0.000 0.823 66 A HN 1.008 nan 8.150 nan 0.000 0.463 67 D N -0.236 120.157 120.400 -0.012 0.000 2.091 67 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 67 D C 1.830 178.119 176.300 -0.019 0.000 0.980 67 D CA 1.690 55.681 54.000 -0.013 0.000 0.831 67 D CB -1.093 39.698 40.800 -0.015 0.000 0.987 67 D HN 0.290 nan 8.370 nan 0.000 0.460 68 V N 1.154 121.052 119.914 -0.025 0.000 2.720 68 V HA -0.170 3.950 4.120 -0.000 0.000 0.256 68 V C 2.670 178.743 176.094 -0.035 0.000 1.082 68 V CA 0.916 63.195 62.300 -0.036 0.000 1.101 68 V CB -0.634 31.164 31.823 -0.042 0.000 0.693 68 V HN 0.199 nan 8.190 nan 0.000 0.479 69 L N -0.465 120.745 121.223 -0.023 0.000 2.395 69 L HA 0.032 4.372 4.340 -0.000 0.000 0.218 69 L C 2.508 179.375 176.870 -0.005 0.000 1.130 69 L CA 0.817 55.648 54.840 -0.015 0.000 0.826 69 L CB -0.386 41.668 42.059 -0.009 0.000 0.941 69 L HN 0.388 nan 8.230 nan 0.000 0.451 70 A N 0.279 123.095 122.820 -0.006 0.000 1.843 70 A HA -0.085 4.235 4.320 -0.000 0.000 0.213 70 A C 1.904 179.494 177.584 0.009 0.000 1.202 70 A CA 0.816 52.854 52.037 0.003 0.000 0.607 70 A CB -0.486 18.514 19.000 0.001 0.000 0.847 70 A HN 0.343 nan 8.150 nan 0.000 0.445 71 L N 0.838 122.059 121.223 -0.003 0.000 2.622 71 L HA -0.065 4.275 4.340 -0.000 0.000 0.233 71 L C 2.496 179.362 176.870 -0.006 0.000 1.156 71 L CA 0.903 55.743 54.840 0.000 0.000 0.866 71 L CB -0.976 41.069 42.059 -0.023 0.000 0.980 71 L HN 0.567 nan 8.230 nan 0.000 0.448 72 S N 1.657 117.354 115.700 -0.005 0.000 2.377 72 S HA -0.188 4.282 4.470 -0.000 0.000 0.224 72 S C 1.023 175.702 174.600 0.132 0.000 1.042 72 S CA 1.285 59.485 58.200 0.001 0.000 1.086 72 S CB -0.010 63.201 63.200 0.018 0.000 0.995 72 S HN 0.628 nan 8.310 nan 0.000 0.428 73 K N 0.128 120.631 120.400 0.172 0.000 2.208 73 K HA 0.719 5.038 4.320 -0.000 0.000 0.247 73 K C -0.900 175.814 176.600 0.190 0.000 0.953 73 K CA -0.902 55.542 56.287 0.263 0.000 0.837 73 K CB 1.751 34.329 32.500 0.130 0.000 1.131 73 K HN 0.418 nan 8.250 nan 0.000 0.431 74 I N 1.313 121.956 120.570 0.122 0.000 2.569 74 I HA 0.181 4.351 4.170 -0.000 0.000 0.290 74 I C -1.224 174.775 176.117 -0.196 0.000 1.088 74 I CA -0.594 60.697 61.300 -0.017 0.000 1.047 74 I CB 2.113 40.130 38.000 0.027 0.000 1.237 74 I HN 0.951 nan 8.210 nan 0.000 0.421 75 E N 7.640 127.721 120.200 -0.198 0.000 2.222 75 E HA 0.686 5.036 4.350 -0.000 0.000 0.267 75 E C -1.377 175.009 176.600 -0.355 0.000 0.963 75 E CA -0.871 55.369 56.400 -0.268 0.000 0.837 75 E CB 2.647 32.234 29.700 -0.189 0.000 1.183 75 E HN 0.524 nan 8.360 nan 0.000 0.403 76 I N 1.290 121.612 120.570 -0.413 0.000 2.499 76 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 76 I C -0.413 175.506 176.117 -0.330 0.000 1.048 76 I CA -1.060 59.978 61.300 -0.437 0.000 1.062 76 I CB 2.094 39.725 38.000 -0.615 0.000 1.238 76 I HN 0.509 nan 8.210 nan 0.000 0.426 77 K N 6.199 126.484 120.400 -0.191 0.000 2.349 77 K HA 0.310 4.630 4.320 -0.000 0.000 0.288 77 K C 0.542 177.029 176.600 -0.188 0.000 1.058 77 K CA -0.296 55.899 56.287 -0.154 0.000 0.953 77 K CB 0.716 33.187 32.500 -0.048 0.000 0.997 77 K HN 0.668 nan 8.250 nan 0.000 0.477 78 L N 3.032 124.072 121.223 -0.305 0.000 2.599 78 L HA -0.005 4.335 4.340 -0.000 0.000 0.230 78 L C 0.701 177.585 176.870 0.024 0.000 1.141 78 L CA 0.210 54.797 54.840 -0.421 0.000 0.877 78 L CB -0.132 41.539 42.059 -0.646 0.000 1.009 78 L HN 0.546 nan 8.230 nan 0.000 0.447 79 S N -2.754 112.971 115.700 0.042 0.000 2.457 79 S HA 0.278 4.748 4.470 -0.000 0.000 0.237 79 S C 0.067 174.740 174.600 0.122 0.000 1.213 79 S CA -0.586 57.681 58.200 0.111 0.000 1.218 79 S CB 0.465 63.700 63.200 0.059 0.000 0.922 79 S HN 0.301 nan 8.310 nan 0.000 0.488 80 D N 0.391 120.897 120.400 0.176 0.000 2.520 80 D HA 0.220 4.860 4.640 -0.000 0.000 0.386 80 D C -0.611 175.814 176.300 0.208 0.000 1.267 80 D CA -0.092 54.002 54.000 0.157 0.000 0.958 80 D CB 0.357 41.227 40.800 0.117 0.000 1.462 80 D HN 0.512 nan 8.370 nan 0.000 0.438 81 I N 3.121 123.888 120.570 0.329 0.000 2.330 81 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 81 I C -2.042 174.264 176.117 0.315 0.000 1.001 81 I CA -1.801 59.721 61.300 0.371 0.000 1.193 81 I CB 1.471 39.851 38.000 0.633 0.000 1.345 81 I HN -0.081 nan 8.210 nan 0.000 0.461 82 P HA 0.183 nan 4.420 nan 0.000 0.276 82 P C -0.611 176.582 177.300 -0.178 0.000 1.252 82 P CA -0.481 62.619 63.100 0.001 0.000 0.802 82 P CB 0.794 32.490 31.700 -0.006 0.000 1.035 83 E N -0.176 119.808 120.200 -0.360 0.000 2.384 83 E HA 0.254 4.604 4.350 -0.000 0.000 0.266 83 E C 1.188 177.631 176.600 -0.262 0.000 1.012 83 E CA 0.797 56.894 56.400 -0.504 0.000 0.901 83 E CB -0.098 29.334 29.700 -0.446 0.000 0.967 83 E HN 0.777 nan 8.360 nan 0.000 0.435 84 G N 3.728 112.387 108.800 -0.235 0.000 4.655 84 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.220 84 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.220 84 G C 0.004 174.842 174.900 -0.103 0.000 1.403 84 G CA -0.048 44.967 45.100 -0.142 0.000 0.931 84 G HN 0.439 nan 8.290 nan 0.000 0.654 85 K N 1.956 122.306 120.400 -0.084 0.000 2.527 85 K HA 0.213 4.533 4.320 -0.000 0.000 0.278 85 K C 0.071 176.660 176.600 -0.019 0.000 0.981 85 K CA 0.232 56.488 56.287 -0.051 0.000 1.009 85 K CB 0.539 33.019 32.500 -0.033 0.000 0.895 85 K HN 0.574 nan 8.250 nan 0.000 0.493 86 N N 0.634 119.321 118.700 -0.022 0.000 2.314 86 N HA 0.393 5.133 4.740 -0.000 0.000 0.304 86 N C -1.698 173.845 175.510 0.054 0.000 1.073 86 N CA -0.672 52.391 53.050 0.021 0.000 0.822 86 N CB 1.317 39.758 38.487 -0.076 0.000 1.280 86 N HN 0.140 nan 8.380 nan 0.000 0.489 87 V N 1.188 121.175 119.914 0.122 0.000 2.638 87 V HA 0.829 4.949 4.120 -0.000 0.000 0.306 87 V C -0.411 175.740 176.094 0.095 0.000 1.052 87 V CA -1.006 61.315 62.300 0.036 0.000 0.885 87 V CB 1.213 32.998 31.823 -0.063 0.000 0.999 87 V HN 0.864 nan 8.190 nan 0.000 0.424 88 A N 3.822 126.670 122.820 0.047 0.000 2.324 88 A HA 0.978 5.298 4.320 -0.000 0.000 0.330 88 A C -0.987 176.511 177.584 -0.143 0.000 1.165 88 A CA -0.273 51.860 52.037 0.159 0.000 0.813 88 A CB 0.912 20.098 19.000 0.310 0.000 1.197 88 A HN 0.582 nan 8.150 nan 0.000 0.484 89 F N 0.413 120.395 119.950 0.053 0.000 2.809 89 F HA 0.700 5.226 4.527 -0.000 0.000 0.347 89 F C 0.539 176.352 175.800 0.022 0.000 1.306 89 F CA -0.550 57.473 58.000 0.037 0.000 1.084 89 F CB 0.855 39.874 39.000 0.032 0.000 1.761 89 F HN 0.449 nan 8.300 nan 0.000 0.485 90 K N -0.175 120.406 120.400 0.301 0.000 2.565 90 K HA 0.318 4.638 4.320 -0.000 0.000 0.249 90 K C -2.394 174.365 176.600 0.264 0.000 0.958 90 K CA -0.368 56.034 56.287 0.192 0.000 0.806 90 K CB 1.575 34.147 32.500 0.120 0.000 1.194 90 K HN 0.559 nan 8.250 nan 0.000 0.434 91 W N 4.367 125.668 121.300 0.001 0.000 2.998 91 W HA 0.386 5.046 4.660 -0.000 0.000 0.335 91 W C -0.355 176.149 176.519 -0.025 0.000 1.110 91 W CA -0.687 56.648 57.345 -0.016 0.000 1.230 91 W CB 1.211 30.654 29.460 -0.028 0.000 1.405 91 W HN 0.723 nan 8.180 nan 0.000 0.493 92 R N 4.177 124.356 120.500 -0.536 0.000 3.314 92 R HA -0.247 4.093 4.340 -0.000 0.000 0.243 92 R C 1.132 177.264 176.300 -0.280 0.000 0.954 92 R CA 1.572 57.336 56.100 -0.560 0.000 0.645 92 R CB -1.468 28.235 30.300 -0.995 0.000 1.022 92 R HN 1.307 nan 8.270 nan 0.000 0.468 93 G N -0.610 108.106 108.800 -0.139 0.000 2.812 93 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.219 93 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.219 93 G C -0.001 174.874 174.900 -0.041 0.000 1.275 93 G CA 0.458 45.511 45.100 -0.079 0.000 0.769 93 G HN 0.382 nan 8.290 nan 0.000 0.527 94 K N 2.306 122.678 120.400 -0.046 0.000 2.298 94 K HA 0.485 4.805 4.320 -0.000 0.000 0.280 94 K C -2.518 174.095 176.600 0.023 0.000 1.032 94 K CA -1.625 54.651 56.287 -0.018 0.000 0.958 94 K CB 1.043 33.532 32.500 -0.018 0.000 0.978 94 K HN 0.163 nan 8.250 nan 0.000 0.472 95 P HA -0.026 nan 4.420 nan 0.000 0.269 95 P C -1.144 176.071 177.300 -0.142 0.000 1.217 95 P CA -0.296 62.746 63.100 -0.097 0.000 0.783 95 P CB 0.429 31.996 31.700 -0.222 0.000 0.898 96 L N 3.038 124.210 121.223 -0.086 0.000 2.381 96 L HA 0.554 4.894 4.340 -0.000 0.000 0.274 96 L C -1.559 175.330 176.870 0.032 0.000 0.988 96 L CA -0.468 54.347 54.840 -0.042 0.000 0.824 96 L CB 0.565 42.644 42.059 0.034 0.000 1.263 96 L HN 0.083 nan 8.230 nan 0.000 0.410 97 F N 4.901 124.966 119.950 0.193 0.000 2.410 97 F HA 0.636 5.163 4.527 -0.000 0.000 0.349 97 F C 0.035 175.980 175.800 0.242 0.000 1.117 97 F CA -0.787 57.364 58.000 0.253 0.000 1.104 97 F CB 1.776 40.951 39.000 0.291 0.000 1.122 97 F HN 0.113 nan 8.300 nan 0.000 0.483 98 V N 4.760 124.990 119.914 0.527 0.000 2.501 98 V HA 0.384 4.504 4.120 -0.000 0.000 0.277 98 V C -0.330 176.043 176.094 0.464 0.000 1.004 98 V CA -0.835 61.716 62.300 0.419 0.000 0.862 98 V CB 1.438 33.439 31.823 0.298 0.000 1.035 98 V HN 0.721 nan 8.190 nan 0.000 0.448 99 R N 2.342 123.079 120.500 0.394 0.000 2.532 99 R HA 0.516 4.856 4.340 -0.000 0.000 0.295 99 R C -0.687 175.722 176.300 0.182 0.000 0.968 99 R CA -0.679 55.581 56.100 0.267 0.000 0.916 99 R CB 1.358 31.737 30.300 0.132 0.000 1.124 99 R HN 0.863 nan 8.270 nan 0.000 0.463 100 H N 5.075 124.043 119.070 -0.171 0.000 2.724 100 H HA 0.218 4.774 4.556 -0.000 0.000 0.278 100 H C -0.284 174.827 175.328 -0.362 0.000 1.159 100 H CA -0.926 54.738 56.048 -0.640 0.000 1.254 100 H CB 0.405 29.620 29.762 -0.912 0.000 1.412 100 H HN 0.487 nan 8.280 nan 0.000 0.488 101 R N 2.788 123.239 120.500 -0.081 0.000 2.491 101 R HA 0.072 4.412 4.340 -0.000 0.000 0.283 101 R C 0.832 177.039 176.300 -0.154 0.000 1.072 101 R CA 0.125 56.167 56.100 -0.097 0.000 1.048 101 R CB 0.788 31.070 30.300 -0.031 0.000 0.983 101 R HN 0.587 nan 8.270 nan 0.000 0.450 102 T N 0.799 115.248 114.554 -0.175 0.000 2.504 102 T HA -0.209 4.141 4.350 -0.000 0.000 0.243 102 T C 1.133 175.775 174.700 -0.098 0.000 1.206 102 T CA 1.132 63.127 62.100 -0.175 0.000 1.356 102 T CB -0.176 68.610 68.868 -0.136 0.000 0.910 102 T HN 0.761 nan 8.240 nan 0.000 0.393 103 Q N -0.569 119.192 119.800 -0.066 0.000 1.921 103 Q HA 0.455 4.795 4.340 -0.000 0.000 0.192 103 Q C 1.019 177.003 176.000 -0.026 0.000 0.755 103 Q CA 0.229 56.010 55.803 -0.036 0.000 0.904 103 Q CB 0.740 29.458 28.738 -0.032 0.000 1.222 103 Q HN 0.626 nan 8.270 nan 0.000 0.417 104 A N 0.622 123.422 122.820 -0.032 0.000 2.579 104 A HA 0.173 4.493 4.320 -0.000 0.000 0.273 104 A C 0.811 178.389 177.584 -0.010 0.000 1.363 104 A CA 0.265 52.289 52.037 -0.022 0.000 0.953 104 A CB 0.023 19.004 19.000 -0.031 0.000 1.034 104 A HN 0.226 nan 8.150 nan 0.000 0.536 105 E N -1.219 118.980 120.200 -0.003 0.000 2.603 105 E HA 0.277 4.627 4.350 -0.000 0.000 0.224 105 E C 0.780 177.397 176.600 0.028 0.000 0.896 105 E CA 0.104 56.514 56.400 0.017 0.000 1.224 105 E CB 0.479 30.189 29.700 0.017 0.000 1.206 105 E HN 0.636 nan 8.360 nan 0.000 0.576 106 I N 0.927 121.508 120.570 0.019 0.000 3.968 106 I HA 0.078 4.248 4.170 -0.000 0.000 0.328 106 I C 1.100 177.229 176.117 0.021 0.000 1.290 106 I CA 0.217 61.532 61.300 0.025 0.000 1.163 106 I CB 0.319 38.333 38.000 0.023 0.000 1.024 106 I HN 0.006 nan 8.210 nan 0.000 0.413 107 N N -0.104 118.604 118.700 0.014 0.000 2.382 107 N HA -0.005 4.735 4.740 -0.000 0.000 0.200 107 N C 1.570 177.087 175.510 0.011 0.000 1.122 107 N CA 0.292 53.349 53.050 0.011 0.000 0.870 107 N CB 0.495 38.984 38.487 0.004 0.000 1.176 107 N HN 0.354 nan 8.380 nan 0.000 0.474 108 Q N 0.518 120.326 119.800 0.013 0.000 2.387 108 Q HA 0.111 4.451 4.340 -0.000 0.000 0.208 108 Q C -0.094 175.926 176.000 0.032 0.000 0.935 108 Q CA 0.738 56.551 55.803 0.016 0.000 0.891 108 Q CB 0.555 29.298 28.738 0.008 0.000 1.007 108 Q HN -0.040 nan 8.270 nan 0.000 0.548 109 E N -0.422 119.802 120.200 0.041 0.000 2.651 109 E HA 0.266 4.616 4.350 -0.000 0.000 0.213 109 E C -0.393 176.238 176.600 0.051 0.000 1.028 109 E CA 0.117 56.552 56.400 0.059 0.000 1.183 109 E CB 1.545 31.292 29.700 0.079 0.000 1.188 109 E HN 0.383 nan 8.360 nan 0.000 0.444 110 A N -0.187 122.655 122.820 0.038 0.000 2.474 110 A HA 0.174 4.494 4.320 -0.000 0.000 0.221 110 A C 1.320 178.918 177.584 0.024 0.000 1.298 110 A CA -0.109 51.948 52.037 0.034 0.000 1.008 110 A CB 0.498 19.520 19.000 0.036 0.000 1.217 110 A HN 0.022 nan 8.150 nan 0.000 0.553 111 E N 0.576 120.790 120.200 0.022 0.000 2.498 111 E HA 0.131 4.481 4.350 -0.000 0.000 0.203 111 E C 0.153 176.762 176.600 0.016 0.000 1.013 111 E CA 0.160 56.570 56.400 0.017 0.000 0.927 111 E CB 0.783 30.492 29.700 0.016 0.000 1.012 111 E HN 0.492 nan 8.360 nan 0.000 0.482 112 V N 1.092 121.020 119.914 0.024 0.000 2.621 112 V HA -0.087 4.033 4.120 -0.000 0.000 0.300 112 V C 0.140 176.243 176.094 0.014 0.000 1.031 112 V CA 0.323 62.642 62.300 0.032 0.000 1.210 112 V CB 0.272 32.122 31.823 0.045 0.000 0.864 112 V HN 0.038 nan 8.190 nan 0.000 0.477 113 D N 4.584 124.995 120.400 0.018 0.000 2.479 113 D HA 0.414 5.054 4.640 -0.000 0.000 0.218 113 D C -0.797 175.510 176.300 0.011 0.000 1.131 113 D CA -0.065 53.940 54.000 0.008 0.000 0.916 113 D CB 1.371 42.176 40.800 0.009 0.000 1.022 113 D HN 0.561 nan 8.370 nan 0.000 0.515 114 V N 3.426 123.338 119.914 -0.002 0.000 2.447 114 V HA 0.099 4.219 4.120 -0.000 0.000 0.292 114 V C 1.158 177.241 176.094 -0.019 0.000 1.021 114 V CA -0.619 61.678 62.300 -0.004 0.000 0.850 114 V CB 1.609 33.428 31.823 -0.008 0.000 1.005 114 V HN 0.458 nan 8.190 nan 0.000 0.426 115 S N 3.967 119.659 115.700 -0.012 0.000 2.415 115 S HA -0.128 4.342 4.470 -0.000 0.000 0.236 115 S C 0.587 175.172 174.600 -0.025 0.000 1.295 115 S CA 0.944 59.135 58.200 -0.016 0.000 2.080 115 S CB -0.232 62.963 63.200 -0.009 0.000 0.831 115 S HN 0.770 nan 8.310 nan 0.000 0.368 116 K N 2.047 122.434 120.400 -0.023 0.000 2.250 116 K HA 0.231 4.551 4.320 -0.000 0.000 0.277 116 K C -0.822 175.753 176.600 -0.042 0.000 1.091 116 K CA 0.144 56.414 56.287 -0.029 0.000 1.046 116 K CB -0.642 31.843 32.500 -0.024 0.000 0.982 116 K HN 0.119 nan 8.250 nan 0.000 0.429 117 L N 2.240 123.432 121.223 -0.052 0.000 2.305 117 L HA 0.228 4.568 4.340 -0.000 0.000 0.281 117 L C 0.792 177.614 176.870 -0.079 0.000 1.085 117 L CA 0.175 54.974 54.840 -0.069 0.000 0.813 117 L CB 0.992 43.005 42.059 -0.077 0.000 1.157 117 L HN 0.537 nan 8.230 nan 0.000 0.436 118 R N 3.162 123.605 120.500 -0.094 0.000 3.081 118 R HA 0.184 4.524 4.340 -0.000 0.000 0.280 118 R C -1.010 175.192 176.300 -0.164 0.000 1.372 118 R CA 0.138 56.172 56.100 -0.111 0.000 1.242 118 R CB -0.380 29.860 30.300 -0.101 0.000 1.316 118 R HN 0.677 nan 8.270 nan 0.000 0.585 119 D N 0.268 120.570 120.400 -0.163 0.000 2.334 119 D HA 0.013 4.652 4.640 -0.000 0.000 0.182 119 D C -2.808 173.411 176.300 -0.133 0.000 1.157 119 D CA -0.924 52.944 54.000 -0.220 0.000 0.807 119 D CB 1.665 42.328 40.800 -0.228 0.000 2.649 119 D HN 0.036 nan 8.370 nan 0.000 0.494 120 P HA 0.071 nan 4.420 nan 0.000 0.252 120 P C -0.495 176.805 177.300 -0.000 0.000 1.635 120 P CA 0.061 63.139 63.100 -0.037 0.000 1.206 120 P CB -0.149 31.540 31.700 -0.018 0.000 1.911 121 Q N 2.701 122.495 119.800 -0.009 0.000 2.508 121 Q HA 0.211 4.551 4.340 -0.000 0.000 0.247 121 Q C -1.114 174.899 176.000 0.021 0.000 1.047 121 Q CA -0.465 55.350 55.803 0.020 0.000 0.783 121 Q CB 0.110 28.850 28.738 0.004 0.000 1.172 121 Q HN 0.343 nan 8.270 nan 0.000 0.515 122 H N 2.186 121.264 119.070 0.014 0.000 2.458 122 H HA 0.186 4.742 4.556 -0.000 0.000 0.330 122 H C -0.618 174.726 175.328 0.027 0.000 1.111 122 H CA -0.457 55.601 56.048 0.016 0.000 1.245 122 H CB 1.742 31.510 29.762 0.011 0.000 1.456 122 H HN 0.643 nan 8.280 nan 0.000 0.488 123 D N 4.340 124.889 120.400 0.248 0.000 2.652 123 D HA 0.058 4.698 4.640 -0.000 0.000 0.247 123 D C 0.613 177.002 176.300 0.148 0.000 1.232 123 D CA 0.428 54.528 54.000 0.166 0.000 0.863 123 D CB -0.511 40.359 40.800 0.118 0.000 1.023 123 D HN 0.512 nan 8.370 nan 0.000 0.474 124 L N -0.772 120.528 121.223 0.128 0.000 3.826 124 L HA 0.121 4.461 4.340 -0.000 0.000 0.362 124 L C 0.866 177.741 176.870 0.009 0.000 1.235 124 L CA -0.147 54.718 54.840 0.040 0.000 1.207 124 L CB 0.795 42.845 42.059 -0.016 0.000 1.518 124 L HN -0.181 nan 8.230 nan 0.000 0.628 125 D N 1.441 121.865 120.400 0.040 0.000 2.178 125 D HA 0.078 4.718 4.640 -0.000 0.000 0.217 125 D C 0.877 177.194 176.300 0.028 0.000 0.992 125 D CA 1.030 55.046 54.000 0.026 0.000 0.895 125 D CB 0.283 41.114 40.800 0.051 0.000 1.031 125 D HN 0.076 nan 8.370 nan 0.000 0.453 126 R N -0.038 120.489 120.500 0.046 0.000 2.701 126 R HA 0.431 4.771 4.340 -0.000 0.000 0.281 126 R C -1.304 175.044 176.300 0.080 0.000 1.367 126 R CA -0.079 56.045 56.100 0.040 0.000 1.510 126 R CB 1.746 32.052 30.300 0.010 0.000 1.306 126 R HN -0.123 nan 8.270 nan 0.000 0.682 127 V N 1.634 121.607 119.914 0.100 0.000 2.568 127 V HA 0.131 4.251 4.120 -0.000 0.000 0.276 127 V C 0.135 176.294 176.094 0.108 0.000 1.002 127 V CA -0.759 61.630 62.300 0.147 0.000 0.879 127 V CB 1.557 33.462 31.823 0.136 0.000 1.040 127 V HN 0.238 nan 8.190 nan 0.000 0.457 128 K N 3.562 124.031 120.400 0.115 0.000 2.051 128 K HA 0.244 4.564 4.320 -0.000 0.000 0.212 128 K C 0.715 177.302 176.600 -0.020 0.000 1.032 128 K CA 0.597 56.854 56.287 -0.050 0.000 0.982 128 K CB -0.027 32.283 32.500 -0.316 0.000 1.002 128 K HN 0.319 nan 8.250 nan 0.000 0.452 129 K N 2.170 122.560 120.400 -0.017 0.000 2.475 129 K HA -0.133 4.187 4.320 -0.000 0.000 0.259 129 K C -1.902 174.793 176.600 0.158 0.000 1.029 129 K CA 0.242 56.610 56.287 0.135 0.000 1.137 129 K CB -0.188 32.499 32.500 0.312 0.000 0.774 129 K HN 0.408 nan 8.250 nan 0.000 0.475 130 P HA -0.125 nan 4.420 nan 0.000 0.203 130 P C 0.781 178.129 177.300 0.081 0.000 1.211 130 P CA 0.973 64.129 63.100 0.095 0.000 0.913 130 P CB -0.034 31.708 31.700 0.069 0.000 0.745 131 E N -0.460 119.751 120.200 0.018 0.000 2.516 131 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 131 E C -0.303 176.151 176.600 -0.244 0.000 1.069 131 E CA 0.275 56.619 56.400 -0.094 0.000 0.876 131 E CB -0.792 28.843 29.700 -0.108 0.000 0.843 131 E HN 0.382 nan 8.360 nan 0.000 0.530 132 W N 0.144 121.464 121.300 0.032 0.000 2.606 132 W HA 0.508 5.168 4.660 -0.000 0.000 0.332 132 W C -0.777 175.781 176.519 0.065 0.000 1.052 132 W CA -1.011 56.346 57.345 0.019 0.000 1.223 132 W CB 1.981 31.419 29.460 -0.038 0.000 1.383 132 W HN -0.212 nan 8.180 nan 0.000 0.524 133 V N 5.781 125.925 119.914 0.382 0.000 2.610 133 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 133 V C -1.169 175.098 176.094 0.287 0.000 1.067 133 V CA -0.688 61.785 62.300 0.287 0.000 0.894 133 V CB 0.803 32.772 31.823 0.243 0.000 1.015 133 V HN 0.508 nan 8.190 nan 0.000 0.432 134 I N 7.633 128.345 120.570 0.237 0.000 2.474 134 I HA 0.726 4.896 4.170 -0.000 0.000 0.294 134 I C -1.143 175.109 176.117 0.225 0.000 1.005 134 I CA -0.873 60.548 61.300 0.203 0.000 1.113 134 I CB 1.922 39.960 38.000 0.064 0.000 1.289 134 I HN 0.599 nan 8.210 nan 0.000 0.436 135 L N 4.412 125.755 121.223 0.201 0.000 2.710 135 L HA 0.493 4.833 4.340 -0.000 0.000 0.260 135 L C -0.619 176.328 176.870 0.128 0.000 0.993 135 L CA -0.907 54.027 54.840 0.156 0.000 0.877 135 L CB 0.529 42.669 42.059 0.135 0.000 1.461 135 L HN 0.139 nan 8.230 nan 0.000 0.413 136 V N 1.312 121.283 119.914 0.095 0.000 2.557 136 V HA 0.286 4.406 4.120 -0.000 0.000 0.301 136 V C 1.480 177.572 176.094 -0.003 0.000 1.026 136 V CA 0.980 63.326 62.300 0.078 0.000 1.137 136 V CB 0.738 32.623 31.823 0.102 0.000 0.917 136 V HN 1.036 nan 8.190 nan 0.000 0.484 137 G N 4.607 113.317 108.800 -0.151 0.000 3.392 137 G HA2 0.349 4.309 3.960 -0.000 0.000 0.247 137 G HA3 0.349 4.309 3.960 -0.000 0.000 0.247 137 G C -0.142 174.649 174.900 -0.183 0.000 1.161 137 G CA 0.014 44.859 45.100 -0.425 0.000 1.739 137 G HN 0.521 nan 8.290 nan 0.000 0.619 138 V N -0.033 119.834 119.914 -0.079 0.000 2.569 138 V HA 0.202 4.322 4.120 -0.000 0.000 0.301 138 V C 0.029 176.087 176.094 -0.061 0.000 1.044 138 V CA -1.404 60.864 62.300 -0.052 0.000 0.874 138 V CB 1.562 33.371 31.823 -0.023 0.000 1.002 138 V HN 0.210 nan 8.190 nan 0.000 0.424 139 C N 4.892 124.154 119.300 -0.064 0.000 2.657 139 C HA 0.174 4.634 4.460 -0.000 0.000 0.404 139 C C 2.167 177.209 174.990 0.086 0.000 1.369 139 C CA 0.545 59.535 59.018 -0.047 0.000 1.665 139 C CB -0.169 27.586 27.740 0.026 0.000 2.453 139 C HN 1.107 nan 8.230 nan 0.000 0.599 140 T N 1.544 116.179 114.554 0.134 0.000 3.139 140 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 140 T C 1.291 176.109 174.700 0.198 0.000 1.164 140 T CA 1.623 63.812 62.100 0.148 0.000 1.075 140 T CB -0.579 68.396 68.868 0.178 0.000 0.904 140 T HN 0.945 nan 8.240 nan 0.000 0.540 141 H N 0.890 120.023 119.070 0.106 0.000 2.390 141 H HA 0.241 4.797 4.556 -0.000 0.000 0.314 141 H C 1.283 176.639 175.328 0.048 0.000 1.053 141 H CA 0.726 56.821 56.048 0.078 0.000 1.353 141 H CB -0.016 29.811 29.762 0.108 0.000 1.464 141 H HN 0.289 nan 8.280 nan 0.000 0.571 142 L N 0.118 121.288 121.223 -0.088 0.000 2.769 142 L HA 0.239 4.579 4.340 -0.000 0.000 0.240 142 L C 1.144 177.990 176.870 -0.040 0.000 1.163 142 L CA 0.517 55.268 54.840 -0.149 0.000 0.962 142 L CB 1.303 43.214 42.059 -0.246 0.000 1.258 142 L HN 0.898 nan 8.230 nan 0.000 0.513 143 G N -0.748 108.057 108.800 0.009 0.000 2.175 143 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 143 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 143 G C 0.536 175.435 174.900 -0.002 0.000 0.982 143 G CA -0.025 45.075 45.100 -0.000 0.000 0.641 143 G HN 0.309 nan 8.290 nan 0.000 0.527 144 c N -0.149 118.457 118.600 0.010 0.000 2.865 144 c HA 0.428 4.998 4.570 -0.000 0.000 0.365 144 c C 1.318 175.406 174.090 -0.003 0.000 1.330 144 c CA 0.458 56.786 56.329 -0.001 0.000 2.106 144 c CB 0.746 43.255 42.510 -0.002 0.000 2.590 144 c HN 0.545 nan 8.230 nan 0.000 0.754 145 V N 3.491 123.407 119.914 0.003 0.000 2.378 145 V HA 0.289 4.409 4.120 -0.000 0.000 0.288 145 V C -1.877 174.275 176.094 0.096 0.000 1.016 145 V CA -0.971 61.346 62.300 0.029 0.000 0.840 145 V CB 1.110 32.945 31.823 0.019 0.000 0.994 145 V HN 0.780 nan 8.190 nan 0.000 0.431 146 P HA 0.293 nan 4.420 nan 0.000 0.278 146 P C -0.231 177.274 177.300 0.342 0.000 1.270 146 P CA 0.034 63.249 63.100 0.191 0.000 0.800 146 P CB 0.676 32.437 31.700 0.102 0.000 1.142 147 I N -1.527 119.219 120.570 0.293 0.000 3.540 147 I HA 0.575 4.744 4.170 -0.000 0.000 0.288 147 I C 0.643 176.771 176.117 0.019 0.000 1.169 147 I CA -0.818 60.613 61.300 0.219 0.000 1.038 147 I CB 1.436 39.559 38.000 0.205 0.000 1.338 147 I HN 0.228 nan 8.210 nan 0.000 0.507 148 A N -0.172 122.595 122.820 -0.088 0.000 2.664 148 A HA 0.262 4.582 4.320 -0.000 0.000 0.222 148 A C 1.064 178.530 177.584 -0.198 0.000 1.320 148 A CA -0.236 51.604 52.037 -0.328 0.000 1.029 148 A CB -0.426 18.354 19.000 -0.366 0.000 1.318 148 A HN 0.782 nan 8.150 nan 0.000 0.589 149 N N 0.833 119.490 118.700 -0.072 0.000 2.105 149 N HA -0.057 4.683 4.740 -0.000 0.000 0.190 149 N C 1.649 177.125 175.510 -0.056 0.000 1.066 149 N CA 1.493 54.513 53.050 -0.050 0.000 0.861 149 N CB -0.080 38.404 38.487 -0.006 0.000 1.048 149 N HN 0.508 nan 8.380 nan 0.000 0.442 150 S N -0.762 114.924 115.700 -0.024 0.000 2.301 150 S HA 0.697 5.167 4.470 -0.000 0.000 0.245 150 S C 0.499 175.080 174.600 -0.032 0.000 1.191 150 S CA -0.038 58.135 58.200 -0.045 0.000 1.032 150 S CB 0.782 63.946 63.200 -0.061 0.000 1.104 150 S HN 0.625 nan 8.310 nan 0.000 0.453 151 G N -0.358 108.394 108.800 -0.081 0.000 2.334 151 G HA2 0.155 4.115 3.960 -0.000 0.000 0.566 151 G HA3 0.155 4.115 3.960 -0.000 0.000 0.566 151 G C -0.427 174.407 174.900 -0.110 0.000 1.413 151 G CA 0.072 45.148 45.100 -0.040 0.000 0.993 151 G HN 0.652 nan 8.290 nan 0.000 0.642 152 D N -0.941 119.382 120.400 -0.128 0.000 2.149 152 D HA 0.135 4.775 4.640 -0.000 0.000 0.206 152 D C 1.599 177.761 176.300 -0.230 0.000 0.967 152 D CA 0.974 54.806 54.000 -0.281 0.000 0.848 152 D CB -0.005 40.440 40.800 -0.592 0.000 0.998 152 D HN 0.215 nan 8.370 nan 0.000 0.474 153 F N -0.009 119.876 119.950 -0.108 0.000 2.777 153 F HA 0.360 4.887 4.527 -0.000 0.000 0.291 153 F C 1.877 177.670 175.800 -0.012 0.000 1.187 153 F CA 0.179 58.156 58.000 -0.039 0.000 1.406 153 F CB 0.410 39.416 39.000 0.011 0.000 0.982 153 F HN 0.116 nan 8.300 nan 0.000 0.509 154 G N 0.070 108.914 108.800 0.073 0.000 2.216 154 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.269 154 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.269 154 G C 1.275 176.195 174.900 0.033 0.000 0.981 154 G CA 0.444 45.558 45.100 0.024 0.000 0.658 154 G HN 0.706 nan 8.290 nan 0.000 0.539 155 G N -0.667 108.215 108.800 0.138 0.000 3.197 155 G HA2 0.484 4.444 3.960 -0.000 0.000 0.167 155 G HA3 0.484 4.444 3.960 -0.000 0.000 0.167 155 G C 0.511 175.418 174.900 0.010 0.000 1.914 155 G CA 0.484 45.668 45.100 0.140 0.000 0.956 155 G HN 0.341 nan 8.290 nan 0.000 0.480 156 Y N -2.294 118.106 120.300 0.167 0.000 2.780 156 Y HA 0.680 5.230 4.550 -0.000 0.000 0.340 156 Y C -0.853 175.273 175.900 0.376 0.000 1.216 156 Y CA -1.059 57.138 58.100 0.162 0.000 1.245 156 Y CB 0.889 39.389 38.460 0.066 0.000 1.492 156 Y HN 0.372 nan 8.280 nan 0.000 0.660 157 Y N -0.078 120.448 120.300 0.377 0.000 2.226 157 Y HA 0.233 4.783 4.550 -0.000 0.000 0.314 157 Y C -1.592 174.459 175.900 0.251 0.000 1.268 157 Y CA -1.594 56.707 58.100 0.335 0.000 1.271 157 Y CB 0.301 38.924 38.460 0.272 0.000 1.294 157 Y HN 0.768 nan 8.280 nan 0.000 0.392 158 C N 10.289 129.508 119.300 -0.135 0.000 2.168 158 C HA 0.432 4.892 4.460 -0.000 0.000 0.333 158 C C -1.123 173.559 174.990 -0.514 0.000 1.106 158 C CA -1.759 57.143 59.018 -0.193 0.000 1.574 158 C CB -0.406 27.351 27.740 0.029 0.000 2.055 158 C HN 0.679 nan 8.230 nan 0.000 0.473 159 P HA -0.021 nan 4.420 nan 0.000 0.242 159 P C 1.250 178.395 177.300 -0.258 0.000 1.198 159 P CA 0.824 63.658 63.100 -0.444 0.000 0.756 159 P CB -0.209 31.397 31.700 -0.156 0.000 0.911 160 c N -1.419 117.020 118.600 -0.268 0.000 2.486 160 c HA 0.000 4.570 4.570 -0.000 0.000 0.279 160 c C 2.065 175.792 174.090 -0.605 0.000 1.302 160 c CA 1.033 57.122 56.329 -0.400 0.000 1.720 160 c CB -1.645 40.631 42.510 -0.391 0.000 2.030 160 c HN 0.413 nan 8.230 nan 0.000 0.490 161 H N -2.207 116.860 119.070 -0.005 0.000 3.540 161 H HA 0.320 4.876 4.556 -0.000 0.000 0.259 161 H C 1.553 176.862 175.328 -0.030 0.000 1.197 161 H CA 0.719 56.786 56.048 0.032 0.000 1.136 161 H CB 0.548 30.401 29.762 0.152 0.000 1.605 161 H HN 0.412 nan 8.280 nan 0.000 0.657 162 G N 0.519 109.286 108.800 -0.056 0.000 2.279 162 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.223 162 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.223 162 G C 0.432 175.163 174.900 -0.282 0.000 1.015 162 G CA 0.005 45.030 45.100 -0.125 0.000 0.621 162 G HN 0.264 nan 8.290 nan 0.000 0.506 163 S N 2.862 118.485 115.700 -0.128 0.000 3.480 163 S HA 0.108 4.578 4.470 -0.000 0.000 0.411 163 S C 0.274 174.818 174.600 -0.094 0.000 1.164 163 S CA 0.312 58.426 58.200 -0.143 0.000 1.084 163 S CB -0.181 63.027 63.200 0.013 0.000 0.759 163 S HN 0.451 nan 8.310 nan 0.000 0.515 164 H N 2.934 122.023 119.070 0.033 0.000 2.668 164 H HA 0.223 4.779 4.556 -0.000 0.000 0.303 164 H C -0.654 174.582 175.328 -0.153 0.000 1.074 164 H CA -0.059 56.079 56.048 0.149 0.000 1.406 164 H CB 0.227 30.119 29.762 0.217 0.000 1.442 164 H HN 0.513 nan 8.280 nan 0.000 0.482 165 Y N 2.390 122.835 120.300 0.242 0.000 2.334 165 Y HA 0.069 4.619 4.550 -0.000 0.000 0.336 165 Y C 0.721 176.745 175.900 0.207 0.000 0.960 165 Y CA -1.096 57.084 58.100 0.133 0.000 1.164 165 Y CB 0.654 39.172 38.460 0.097 0.000 1.155 165 Y HN 0.632 nan 8.280 nan 0.000 0.478 166 D N 1.220 121.714 120.400 0.157 0.000 2.325 166 D HA 0.157 4.797 4.640 -0.000 0.000 0.237 166 D C 0.426 176.923 176.300 0.329 0.000 1.328 166 D CA -0.268 53.852 54.000 0.200 0.000 0.918 166 D CB 0.703 41.544 40.800 0.069 0.000 1.156 166 D HN 0.512 nan 8.370 nan 0.000 0.485 167 A N -0.604 122.369 122.820 0.255 0.000 3.019 167 A HA 0.345 4.665 4.320 -0.000 0.000 0.262 167 A C 0.980 178.701 177.584 0.229 0.000 1.509 167 A CA 0.039 52.227 52.037 0.252 0.000 1.159 167 A CB -0.989 18.083 19.000 0.119 0.000 1.042 167 A HN 0.414 nan 8.150 nan 0.000 0.641 168 S N -0.871 114.968 115.700 0.232 0.000 2.800 168 S HA 0.382 4.852 4.470 -0.000 0.000 0.266 168 S C 0.820 175.506 174.600 0.143 0.000 1.029 168 S CA 1.131 59.430 58.200 0.165 0.000 1.302 168 S CB -0.202 63.065 63.200 0.111 0.000 1.212 168 S HN 2.023 nan 8.310 nan 0.000 0.683 169 G N 2.145 111.026 108.800 0.135 0.000 2.303 169 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.260 169 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.260 169 G C -0.366 174.609 174.900 0.126 0.000 1.106 169 G CA 0.010 45.150 45.100 0.067 0.000 0.900 169 G HN 0.573 nan 8.290 nan 0.000 0.495 170 R N -1.227 119.364 120.500 0.151 0.000 2.740 170 R HA 0.613 4.953 4.340 -0.000 0.000 0.273 170 R C -0.415 175.841 176.300 -0.074 0.000 0.998 170 R CA -1.149 54.993 56.100 0.071 0.000 0.900 170 R CB 1.603 31.900 30.300 -0.004 0.000 1.223 170 R HN 0.278 nan 8.270 nan 0.000 0.466 171 I N 1.690 122.127 120.570 -0.222 0.000 2.575 171 I HA 0.131 4.301 4.170 -0.000 0.000 0.285 171 I C 0.491 176.365 176.117 -0.406 0.000 1.085 171 I CA 0.487 61.465 61.300 -0.537 0.000 1.403 171 I CB 0.465 38.230 38.000 -0.393 0.000 1.409 171 I HN 0.594 nan 8.210 nan 0.000 0.557 172 R N 4.686 124.899 120.500 -0.478 0.000 3.255 172 R HA 0.239 4.579 4.340 -0.000 0.000 0.151 172 R C -0.065 176.078 176.300 -0.261 0.000 1.600 172 R CA -0.129 55.682 56.100 -0.481 0.000 1.255 172 R CB -0.485 29.169 30.300 -1.076 0.000 1.317 172 R HN 0.511 nan 8.270 nan 0.000 0.467 173 K N 1.339 121.667 120.400 -0.120 0.000 2.360 173 K HA 0.406 4.726 4.320 -0.000 0.000 0.235 173 K C -0.919 175.691 176.600 0.016 0.000 1.077 173 K CA -0.081 56.276 56.287 0.116 0.000 1.035 173 K CB 0.354 33.151 32.500 0.495 0.000 1.623 173 K HN 0.474 nan 8.250 nan 0.000 0.462 174 G N 2.002 110.751 108.800 -0.086 0.000 2.356 174 G HA2 0.139 4.099 3.960 -0.000 0.000 0.294 174 G HA3 0.139 4.099 3.960 -0.000 0.000 0.294 174 G C -2.529 172.282 174.900 -0.149 0.000 1.423 174 G CA -0.900 44.125 45.100 -0.124 0.000 0.806 174 G HN 0.226 nan 8.290 nan 0.000 0.527 175 P HA 0.156 nan 4.420 nan 0.000 0.213 175 P C 1.200 178.341 177.300 -0.265 0.000 1.169 175 P CA 1.309 64.267 63.100 -0.236 0.000 0.885 175 P CB -0.261 31.242 31.700 -0.328 0.000 0.779 176 A N 2.697 125.299 122.820 -0.364 0.000 2.212 176 A HA -0.111 4.209 4.320 -0.000 0.000 0.321 176 A C -0.784 176.764 177.584 -0.061 0.000 0.822 176 A CA 0.129 52.055 52.037 -0.185 0.000 1.377 176 A CB -1.210 17.807 19.000 0.028 0.000 0.654 176 A HN 0.318 nan 8.150 nan 0.000 0.282 177 P HA -0.140 nan 4.420 nan 0.000 0.198 177 P C 0.687 178.064 177.300 0.128 0.000 1.043 177 P CA 1.011 64.162 63.100 0.085 0.000 0.892 177 P CB -0.123 31.683 31.700 0.177 0.000 0.701 178 Y N 0.125 120.440 120.300 0.025 0.000 2.321 178 Y HA 0.032 4.582 4.550 -0.000 0.000 0.353 178 Y C 1.681 177.623 175.900 0.071 0.000 1.276 178 Y CA 0.316 58.438 58.100 0.038 0.000 1.545 178 Y CB -0.523 37.963 38.460 0.044 0.000 1.377 178 Y HN 0.064 nan 8.280 nan 0.000 0.650 179 N N 0.431 119.264 118.700 0.222 0.000 2.495 179 N HA 0.236 4.976 4.740 -0.000 0.000 0.280 179 N C -0.907 174.739 175.510 0.227 0.000 1.168 179 N CA -0.649 52.524 53.050 0.205 0.000 0.978 179 N CB 0.665 39.223 38.487 0.118 0.000 1.191 179 N HN 0.454 nan 8.380 nan 0.000 0.497 180 L N 0.973 122.328 121.223 0.220 0.000 2.771 180 L HA -0.105 4.235 4.340 -0.000 0.000 0.278 180 L C 1.288 178.215 176.870 0.096 0.000 1.175 180 L CA 0.473 55.367 54.840 0.091 0.000 0.973 180 L CB -0.454 41.583 42.059 -0.037 0.000 1.286 180 L HN 0.488 nan 8.230 nan 0.000 0.481 181 E N 2.860 123.115 120.200 0.092 0.000 2.829 181 E HA -0.029 4.321 4.350 -0.000 0.000 0.264 181 E C -0.934 175.720 176.600 0.090 0.000 0.922 181 E CA -0.144 56.311 56.400 0.091 0.000 0.960 181 E CB 0.636 30.380 29.700 0.074 0.000 0.918 181 E HN 0.326 nan 8.360 nan 0.000 0.497 182 V N 7.737 127.701 119.914 0.083 0.000 2.398 182 V HA 0.358 4.478 4.120 -0.000 0.000 0.286 182 V C -1.496 174.612 176.094 0.023 0.000 1.026 182 V CA -1.313 61.026 62.300 0.063 0.000 0.868 182 V CB 1.077 32.934 31.823 0.057 0.000 0.982 182 V HN 0.785 nan 8.190 nan 0.000 0.443 183 P HA 0.425 nan 4.420 nan 0.000 0.279 183 P C -0.428 176.695 177.300 -0.295 0.000 1.276 183 P CA -0.302 62.766 63.100 -0.053 0.000 0.801 183 P CB 1.018 32.662 31.700 -0.093 0.000 1.127 184 T N 0.282 114.690 114.554 -0.243 0.000 2.943 184 T HA 0.613 4.963 4.350 -0.000 0.000 0.284 184 T C -0.530 173.968 174.700 -0.337 0.000 1.015 184 T CA 0.103 61.984 62.100 -0.366 0.000 1.042 184 T CB 0.402 69.197 68.868 -0.121 0.000 1.055 184 T HN 0.555 nan 8.240 nan 0.000 0.500 185 Y N -1.677 118.612 120.300 -0.019 0.000 2.925 185 Y HA 0.591 5.141 4.550 -0.000 0.000 0.349 185 Y C -1.107 174.790 175.900 -0.004 0.000 1.342 185 Y CA -1.549 56.507 58.100 -0.073 0.000 1.093 185 Y CB 0.691 39.044 38.460 -0.177 0.000 1.571 185 Y HN 0.696 nan 8.280 nan 0.000 0.438 186 Q N 0.062 119.980 119.800 0.196 0.000 2.626 186 Q HA 0.759 5.099 4.340 -0.000 0.000 0.300 186 Q C -2.233 173.762 176.000 -0.007 0.000 0.988 186 Q CA -0.953 54.973 55.803 0.206 0.000 0.761 186 Q CB 3.098 31.896 28.738 0.101 0.000 1.494 186 Q HN 0.547 nan 8.270 nan 0.000 0.439 187 F N 0.345 120.297 119.950 0.003 0.000 2.577 187 F HA 0.460 4.987 4.527 -0.000 0.000 0.344 187 F C -0.019 175.763 175.800 -0.031 0.000 1.145 187 F CA -0.542 57.436 58.000 -0.037 0.000 0.996 187 F CB 2.157 41.136 39.000 -0.036 0.000 1.248 187 F HN 0.450 nan 8.300 nan 0.000 0.447 188 V N 1.098 121.042 119.914 0.051 0.000 3.356 188 V HA 0.362 4.482 4.120 -0.000 0.000 0.274 188 V C 0.599 176.691 176.094 -0.004 0.000 1.631 188 V CA 0.063 62.382 62.300 0.032 0.000 1.025 188 V CB 1.014 32.843 31.823 0.010 0.000 0.840 188 V HN 0.730 nan 8.190 nan 0.000 0.419 189 G N -0.248 108.522 108.800 -0.049 0.000 2.728 189 G HA2 0.394 4.353 3.960 -0.000 0.000 0.296 189 G HA3 0.394 4.353 3.960 -0.000 0.000 0.296 189 G C -0.096 174.753 174.900 -0.086 0.000 1.401 189 G CA -0.135 44.925 45.100 -0.067 0.000 1.007 189 G HN -0.042 nan 8.290 nan 0.000 0.527 190 D N 2.319 122.697 120.400 -0.036 0.000 2.182 190 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 190 D C 1.575 177.818 176.300 -0.094 0.000 0.999 190 D CA 1.877 55.861 54.000 -0.026 0.000 0.850 190 D CB 0.150 40.954 40.800 0.007 0.000 0.994 190 D HN 0.612 nan 8.370 nan 0.000 0.450 191 D N 0.355 120.706 120.400 -0.081 0.000 2.396 191 D HA 0.015 4.655 4.640 -0.000 0.000 0.255 191 D C 0.263 176.460 176.300 -0.171 0.000 1.224 191 D CA 0.168 54.104 54.000 -0.107 0.000 0.894 191 D CB -0.612 40.159 40.800 -0.048 0.000 0.939 191 D HN 0.227 nan 8.370 nan 0.000 0.506 192 L N -0.544 120.543 121.223 -0.227 0.000 2.482 192 L HA 0.487 4.827 4.340 -0.000 0.000 0.263 192 L C -1.268 175.369 176.870 -0.389 0.000 0.957 192 L CA -1.164 53.515 54.840 -0.269 0.000 0.836 192 L CB 2.844 44.792 42.059 -0.186 0.000 1.324 192 L HN -0.175 nan 8.230 nan 0.000 0.406 193 V N 3.469 123.115 119.914 -0.446 0.000 2.760 193 V HA 0.680 4.800 4.120 -0.000 0.000 0.309 193 V C -1.348 174.489 176.094 -0.429 0.000 1.077 193 V CA -0.373 61.589 62.300 -0.564 0.000 0.910 193 V CB 2.575 33.952 31.823 -0.745 0.000 1.008 193 V HN 0.424 nan 8.190 nan 0.000 0.424 194 V N 6.782 126.480 119.914 -0.360 0.000 2.444 194 V HA 0.526 4.646 4.120 -0.000 0.000 0.294 194 V C -0.471 175.502 176.094 -0.201 0.000 1.022 194 V CA -0.504 61.648 62.300 -0.246 0.000 0.850 194 V CB 2.037 33.767 31.823 -0.155 0.000 0.992 194 V HN 0.688 nan 8.190 nan 0.000 0.426 195 V N 4.648 124.408 119.914 -0.258 0.000 2.334 195 V HA 0.987 5.107 4.120 -0.000 0.000 0.281 195 V C 0.561 176.601 176.094 -0.090 0.000 1.016 195 V CA 0.425 62.545 62.300 -0.301 0.000 0.832 195 V CB 0.702 32.080 31.823 -0.742 0.000 0.999 195 V HN 1.194 nan 8.190 nan 0.000 0.439 196 G N 0.000 108.876 108.800 0.127 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 45.300 45.100 0.333 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925