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 2gyc_1_5 DATA FIRST_RESID 2 DATA SEQUENCE ITKDQIIEAV AAMSVMDVVE LISAMEEKFG VSAAAAVAVA AGPVEAAEEK DATA SEQUENCE TEFDVILKAA GANKVAVIKA VRGATGLGLK EAKDLVESAP AALKEGVSKD DATA SEQUENCE DAEALKKALE EAGAEVEVK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.120 176.117 0.004 0.000 1.063 2 I CA 0.000 61.303 61.300 0.004 0.000 1.566 2 I CB 0.000 38.002 38.000 0.003 0.000 1.214 3 T N 2.389 116.945 114.554 0.003 0.000 2.933 3 T HA -0.057 4.293 4.350 -0.000 0.000 0.306 3 T C 0.994 175.695 174.700 0.003 0.000 1.045 3 T CA 0.198 62.300 62.100 0.003 0.000 1.143 3 T CB 0.578 69.448 68.868 0.002 0.000 1.003 3 T HN 0.590 nan 8.240 nan 0.000 0.540 4 K N 1.717 122.119 120.400 0.003 0.000 2.360 4 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 4 K C 1.351 177.952 176.600 0.002 0.000 1.046 4 K CA 1.140 57.429 56.287 0.003 0.000 0.940 4 K CB 0.018 32.520 32.500 0.003 0.000 0.748 4 K HN 0.496 nan 8.250 nan 0.000 0.465 5 D N -0.179 120.221 120.400 0.001 0.000 2.434 5 D HA 0.016 4.656 4.640 -0.000 0.000 0.232 5 D C 0.291 176.591 176.300 0.000 0.000 1.166 5 D CA 0.225 54.226 54.000 0.000 0.000 0.830 5 D CB 0.451 41.251 40.800 0.000 0.000 0.960 5 D HN 0.225 nan 8.370 nan 0.000 0.497 6 Q N -0.837 118.964 119.800 0.001 0.000 2.181 6 Q HA 0.085 4.425 4.340 -0.000 0.000 0.244 6 Q C 1.774 177.775 176.000 0.000 0.000 0.745 6 Q CA -0.167 55.636 55.803 0.000 0.000 0.934 6 Q CB 0.834 29.572 28.738 0.001 0.000 1.220 6 Q HN 0.251 nan 8.270 nan 0.000 0.478 7 I N 1.143 121.714 120.570 0.001 0.000 2.235 7 I HA -0.093 4.077 4.170 -0.000 0.000 0.241 7 I C 2.444 178.562 176.117 0.001 0.000 1.085 7 I CA 0.983 62.285 61.300 0.002 0.000 1.378 7 I CB -0.910 37.092 38.000 0.005 0.000 1.076 7 I HN 0.095 nan 8.210 nan 0.000 0.415 8 I N 0.998 121.568 120.570 0.001 0.000 2.185 8 I HA -0.333 3.836 4.170 -0.000 0.000 0.246 8 I C 2.580 178.695 176.117 -0.003 0.000 1.088 8 I CA 1.641 62.940 61.300 -0.001 0.000 1.347 8 I CB -0.290 37.709 38.000 -0.001 0.000 1.041 8 I HN 0.257 nan 8.210 nan 0.000 0.415 9 E N 1.367 121.565 120.200 -0.003 0.000 2.046 9 E HA -0.128 4.222 4.350 -0.000 0.000 0.190 9 E C 2.117 178.714 176.600 -0.004 0.000 0.982 9 E CA 1.515 57.913 56.400 -0.004 0.000 0.800 9 E CB -0.270 29.428 29.700 -0.003 0.000 0.756 9 E HN 0.360 nan 8.360 nan 0.000 0.449 10 A N 0.439 123.257 122.820 -0.003 0.000 1.958 10 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 10 A C 2.457 180.038 177.584 -0.005 0.000 1.178 10 A CA 1.980 54.015 52.037 -0.003 0.000 0.642 10 A CB -0.922 18.077 19.000 -0.002 0.000 0.816 10 A HN 0.207 nan 8.150 nan 0.000 0.453 11 V N -0.394 119.518 119.914 -0.005 0.000 2.229 11 V HA -0.222 3.898 4.120 -0.000 0.000 0.243 11 V C 3.059 179.147 176.094 -0.009 0.000 1.042 11 V CA 1.951 64.248 62.300 -0.006 0.000 1.000 11 V CB -1.489 30.331 31.823 -0.006 0.000 0.637 11 V HN 0.638 nan 8.190 nan 0.000 0.446 12 A N 0.205 123.019 122.820 -0.010 0.000 1.971 12 A HA -0.288 4.032 4.320 -0.000 0.000 0.222 12 A C 2.407 179.983 177.584 -0.012 0.000 1.182 12 A CA 2.704 54.734 52.037 -0.012 0.000 0.649 12 A CB -0.964 18.029 19.000 -0.012 0.000 0.818 12 A HN 0.671 nan 8.150 nan 0.000 0.458 13 A N -0.694 122.120 122.820 -0.010 0.000 1.908 13 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 13 A C 1.460 179.038 177.584 -0.010 0.000 1.181 13 A CA 1.444 53.475 52.037 -0.009 0.000 0.627 13 A CB -0.527 18.469 19.000 -0.007 0.000 0.818 13 A HN 0.500 nan 8.150 nan 0.000 0.445 14 M N -0.299 119.295 119.600 -0.010 0.000 2.206 14 M HA 0.193 4.673 4.480 -0.000 0.000 0.288 14 M C 0.728 177.021 176.300 -0.013 0.000 1.126 14 M CA 0.460 55.754 55.300 -0.010 0.000 1.152 14 M CB -0.255 32.339 32.600 -0.010 0.000 1.383 14 M HN 0.341 nan 8.290 nan 0.000 0.437 15 S N -0.872 114.821 115.700 -0.012 0.000 2.810 15 S HA 0.478 4.948 4.470 -0.000 0.000 0.315 15 S C 1.035 175.627 174.600 -0.014 0.000 1.138 15 S CA -0.805 57.387 58.200 -0.014 0.000 0.889 15 S CB 1.281 64.474 63.200 -0.012 0.000 1.236 15 S HN 0.407 nan 8.310 nan 0.000 0.548 16 V N 2.135 122.040 119.914 -0.015 0.000 2.363 16 V HA -0.252 3.868 4.120 -0.000 0.000 0.254 16 V C 2.363 178.451 176.094 -0.010 0.000 1.074 16 V CA 2.730 65.022 62.300 -0.014 0.000 1.069 16 V CB -0.844 30.971 31.823 -0.012 0.000 0.659 16 V HN 0.842 nan 8.190 nan 0.000 0.455 17 M N -0.555 119.040 119.600 -0.009 0.000 2.064 17 M HA -0.166 4.314 4.480 -0.000 0.000 0.260 17 M C 2.079 178.374 176.300 -0.009 0.000 1.073 17 M CA 2.187 57.482 55.300 -0.008 0.000 1.124 17 M CB -0.348 32.248 32.600 -0.007 0.000 1.326 17 M HN 0.285 nan 8.290 nan 0.000 0.410 18 D N -0.346 120.049 120.400 -0.009 0.000 2.084 18 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 18 D C 1.980 178.274 176.300 -0.010 0.000 0.990 18 D CA 1.503 55.498 54.000 -0.009 0.000 0.826 18 D CB -0.567 40.228 40.800 -0.009 0.000 0.971 18 D HN 0.301 nan 8.370 nan 0.000 0.453 19 V N 0.778 120.686 119.914 -0.011 0.000 2.324 19 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 19 V C 2.389 178.477 176.094 -0.010 0.000 1.060 19 V CA 1.572 63.866 62.300 -0.011 0.000 1.042 19 V CB -0.237 31.578 31.823 -0.014 0.000 0.650 19 V HN 0.018 nan 8.190 nan 0.000 0.450 20 V N -0.203 119.705 119.914 -0.010 0.000 2.379 20 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 20 V C 2.433 178.521 176.094 -0.010 0.000 1.044 20 V CA 2.215 64.510 62.300 -0.009 0.000 1.036 20 V CB -0.659 31.159 31.823 -0.008 0.000 0.664 20 V HN 0.631 nan 8.190 nan 0.000 0.453 21 E N -0.227 119.967 120.200 -0.010 0.000 2.150 21 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 21 E C 2.064 178.656 176.600 -0.013 0.000 0.985 21 E CA 1.043 57.437 56.400 -0.011 0.000 0.814 21 E CB -0.095 29.599 29.700 -0.011 0.000 0.752 21 E HN 0.401 nan 8.360 nan 0.000 0.466 22 L N 1.358 122.574 121.223 -0.011 0.000 2.044 22 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 22 L C 2.227 179.090 176.870 -0.010 0.000 1.075 22 L CA 1.319 56.153 54.840 -0.010 0.000 0.747 22 L CB -0.348 41.706 42.059 -0.008 0.000 0.903 22 L HN 0.151 nan 8.230 nan 0.000 0.435 23 I N -2.426 118.139 120.570 -0.009 0.000 2.394 23 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 23 I C 2.137 178.248 176.117 -0.011 0.000 1.136 23 I CA 1.417 62.712 61.300 -0.007 0.000 1.425 23 I CB -0.979 37.018 38.000 -0.005 0.000 1.079 23 I HN 0.380 nan 8.210 nan 0.000 0.425 24 S N 1.173 116.865 115.700 -0.013 0.000 2.607 24 S HA 0.319 4.789 4.470 -0.000 0.000 0.224 24 S C 1.422 176.007 174.600 -0.025 0.000 0.969 24 S CA 0.227 58.416 58.200 -0.017 0.000 0.927 24 S CB -0.048 63.143 63.200 -0.015 0.000 0.772 24 S HN 0.581 nan 8.310 nan 0.000 0.533 25 A N 0.851 123.656 122.820 -0.024 0.000 2.631 25 A HA 0.650 4.970 4.320 -0.000 0.000 0.294 25 A C 0.253 177.818 177.584 -0.032 0.000 1.156 25 A CA -0.474 51.543 52.037 -0.033 0.000 0.963 25 A CB 0.195 19.180 19.000 -0.026 0.000 1.202 25 A HN 0.425 nan 8.150 nan 0.000 0.523 26 M N 0.333 119.918 119.600 -0.025 0.000 3.600 26 M HA 0.351 4.831 4.480 -0.000 0.000 0.397 26 M C -0.187 176.108 176.300 -0.009 0.000 1.860 26 M CA 0.318 55.611 55.300 -0.013 0.000 0.514 26 M CB -0.112 32.488 32.600 0.001 0.000 1.473 26 M HN 0.686 nan 8.290 nan 0.000 0.485 27 E N 0.496 120.680 120.200 -0.028 0.000 3.861 27 E HA 0.073 4.423 4.350 -0.000 0.000 0.192 27 E C 0.772 177.348 176.600 -0.040 0.000 1.242 27 E CA 0.115 56.505 56.400 -0.017 0.000 1.010 27 E CB 0.264 29.956 29.700 -0.014 0.000 2.909 27 E HN 0.347 nan 8.360 nan 0.000 0.796 28 E N 1.659 121.829 120.200 -0.050 0.000 2.196 28 E HA -0.414 3.936 4.350 -0.000 0.000 0.222 28 E C 1.877 178.403 176.600 -0.123 0.000 1.072 28 E CA 2.470 58.833 56.400 -0.062 0.000 0.902 28 E CB -0.172 29.491 29.700 -0.061 0.000 0.780 28 E HN 0.226 nan 8.360 nan 0.000 0.467 29 K N -0.913 119.340 120.400 -0.246 0.000 2.117 29 K HA -0.217 4.103 4.320 -0.000 0.000 0.215 29 K C 0.606 176.829 176.600 -0.628 0.000 1.053 29 K CA 2.217 58.178 56.287 -0.543 0.000 0.935 29 K CB -0.211 31.804 32.500 -0.809 0.000 0.719 29 K HN 0.229 nan 8.250 nan 0.000 0.460 30 F N -0.138 119.812 119.950 -0.001 0.000 2.810 30 F HA 0.358 4.885 4.527 -0.000 0.000 0.353 30 F C 0.370 176.170 175.800 -0.001 0.000 1.227 30 F CA -0.047 57.953 58.000 -0.001 0.000 1.210 30 F CB 1.029 40.028 39.000 -0.001 0.000 1.039 30 F HN 0.283 nan 8.300 nan 0.000 0.509 31 G N 0.469 109.332 108.800 0.104 0.000 2.829 31 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.628 31 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.628 31 G C 0.627 175.563 174.900 0.059 0.000 1.412 31 G CA -0.426 44.715 45.100 0.068 0.000 0.864 31 G HN 0.679 nan 8.290 nan 0.000 0.544 32 V N -1.720 118.217 119.914 0.038 0.000 3.141 32 V HA 0.137 4.257 4.120 -0.000 0.000 0.265 32 V C 2.512 178.628 176.094 0.036 0.000 1.126 32 V CA 2.595 64.913 62.300 0.030 0.000 1.141 32 V CB -0.208 31.627 31.823 0.019 0.000 0.743 32 V HN 1.539 nan 8.190 nan 0.000 0.492 33 S N 1.799 117.525 115.700 0.045 0.000 2.361 33 S HA -0.054 4.416 4.470 -0.000 0.000 0.214 33 S C 2.038 176.665 174.600 0.045 0.000 1.034 33 S CA 1.771 59.994 58.200 0.039 0.000 1.025 33 S CB -0.757 62.466 63.200 0.038 0.000 0.996 33 S HN 0.976 nan 8.310 nan 0.000 0.422 34 A N 0.294 123.154 122.820 0.067 0.000 2.248 34 A HA 0.424 4.744 4.320 -0.000 0.000 0.210 34 A C 1.903 179.537 177.584 0.084 0.000 1.174 34 A CA 1.378 53.458 52.037 0.071 0.000 0.750 34 A CB -0.770 18.284 19.000 0.090 0.000 0.780 34 A HN 0.704 nan 8.150 nan 0.000 0.478 35 A N -0.914 121.949 122.820 0.072 0.000 2.063 35 A HA 0.503 4.823 4.320 -0.000 0.000 0.211 35 A C 2.253 179.857 177.584 0.034 0.000 1.177 35 A CA 1.035 53.105 52.037 0.055 0.000 0.759 35 A CB -0.591 18.435 19.000 0.043 0.000 0.857 35 A HN 0.882 nan 8.150 nan 0.000 0.468 36 A N 0.554 123.392 122.820 0.029 0.000 1.986 36 A HA 0.069 4.389 4.320 -0.000 0.000 0.220 36 A C 2.405 179.999 177.584 0.017 0.000 1.171 36 A CA 2.125 54.173 52.037 0.020 0.000 0.640 36 A CB -0.934 18.076 19.000 0.018 0.000 0.811 36 A HN 1.028 nan 8.150 nan 0.000 0.451 37 A N -0.693 122.140 122.820 0.020 0.000 1.849 37 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 37 A C 2.363 179.956 177.584 0.014 0.000 1.202 37 A CA 2.164 54.211 52.037 0.017 0.000 0.629 37 A CB -1.282 17.729 19.000 0.019 0.000 0.834 37 A HN 0.988 nan 8.150 nan 0.000 0.447 38 V N -0.550 119.375 119.914 0.018 0.000 2.667 38 V HA 0.012 4.132 4.120 -0.000 0.000 0.252 38 V C 2.645 178.744 176.094 0.008 0.000 1.065 38 V CA 1.975 64.283 62.300 0.013 0.000 1.083 38 V CB -0.653 31.180 31.823 0.017 0.000 0.692 38 V HN 0.632 nan 8.190 nan 0.000 0.468 39 A N -0.501 122.325 122.820 0.010 0.000 1.873 39 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 39 A C 2.368 179.954 177.584 0.004 0.000 1.186 39 A CA 2.043 54.084 52.037 0.006 0.000 0.616 39 A CB -0.843 18.163 19.000 0.008 0.000 0.823 39 A HN 0.555 nan 8.150 nan 0.000 0.442 40 V N -0.778 119.140 119.914 0.005 0.000 3.217 40 V HA 0.119 4.239 4.120 -0.000 0.000 0.264 40 V C 2.320 178.414 176.094 0.001 0.000 1.135 40 V CA 1.665 63.967 62.300 0.003 0.000 1.142 40 V CB -0.173 31.653 31.823 0.005 0.000 0.754 40 V HN 0.567 nan 8.190 nan 0.000 0.484 41 A N -0.512 122.309 122.820 0.001 0.000 1.956 41 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 41 A C 2.244 179.826 177.584 -0.005 0.000 1.188 41 A CA 1.119 53.156 52.037 -0.001 0.000 0.675 41 A CB -0.462 18.539 19.000 0.001 0.000 0.845 41 A HN 0.672 nan 8.150 nan 0.000 0.455 42 A N -0.368 122.449 122.820 -0.004 0.000 2.072 42 A HA 0.305 4.625 4.320 -0.000 0.000 0.216 42 A C 2.213 179.790 177.584 -0.012 0.000 1.156 42 A CA 1.383 53.416 52.037 -0.008 0.000 0.701 42 A CB -1.003 17.994 19.000 -0.006 0.000 0.816 42 A HN 0.601 nan 8.150 nan 0.000 0.458 43 G N 0.798 109.592 108.800 -0.009 0.000 2.446 43 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 43 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 43 G C -0.934 173.954 174.900 -0.019 0.000 1.168 43 G CA 0.969 46.062 45.100 -0.012 0.000 0.771 43 G HN 0.489 nan 8.290 nan 0.000 0.551 44 P HA 0.144 nan 4.420 nan 0.000 0.301 44 P C 0.049 177.326 177.300 -0.039 0.000 1.560 44 P CA -0.049 63.035 63.100 -0.027 0.000 0.784 44 P CB -0.464 31.225 31.700 -0.018 0.000 1.715 45 V N -2.741 117.148 119.914 -0.042 0.000 2.370 45 V HA 0.108 4.228 4.120 -0.000 0.000 0.257 45 V C 1.495 177.541 176.094 -0.078 0.000 1.064 45 V CA -0.417 61.853 62.300 -0.050 0.000 0.975 45 V CB -0.150 31.649 31.823 -0.040 0.000 1.067 45 V HN 0.173 nan 8.190 nan 0.000 0.485 46 E N 3.793 123.941 120.200 -0.087 0.000 2.434 46 E HA -0.439 3.911 4.350 -0.000 0.000 0.245 46 E C 2.200 178.685 176.600 -0.192 0.000 1.097 46 E CA 2.501 58.823 56.400 -0.130 0.000 1.123 46 E CB -0.465 29.175 29.700 -0.099 0.000 0.977 46 E HN 1.010 nan 8.360 nan 0.000 0.480 47 A N 1.433 124.167 122.820 -0.143 0.000 1.883 47 A HA -0.340 3.980 4.320 -0.000 0.000 0.226 47 A C 2.396 179.844 177.584 -0.227 0.000 1.512 47 A CA 3.141 55.090 52.037 -0.147 0.000 0.738 47 A CB -1.355 17.595 19.000 -0.083 0.000 0.848 47 A HN 0.498 nan 8.150 nan 0.000 0.477 48 A N -1.156 121.558 122.820 -0.176 0.000 2.272 48 A HA 0.069 4.389 4.320 -0.000 0.000 0.213 48 A C 0.986 178.343 177.584 -0.379 0.000 1.183 48 A CA 1.474 53.412 52.037 -0.165 0.000 0.719 48 A CB -0.488 18.472 19.000 -0.068 0.000 0.771 48 A HN 0.688 nan 8.150 nan 0.000 0.484 49 E N -0.421 119.380 120.200 -0.665 0.000 3.586 49 E HA 0.099 4.449 4.350 -0.000 0.000 0.175 49 E C -1.002 174.878 176.600 -1.200 0.000 0.980 49 E CA -0.144 55.592 56.400 -1.106 0.000 1.391 49 E CB 0.502 29.965 29.700 -0.395 0.000 1.101 49 E HN 0.310 nan 8.360 nan 0.000 0.440 50 E N 1.653 121.135 120.200 -1.197 0.000 3.896 50 E HA 0.156 4.506 4.350 -0.000 0.000 0.217 50 E C -0.514 176.055 176.600 -0.051 0.000 1.150 50 E CA -0.443 55.679 56.400 -0.462 0.000 1.338 50 E CB 0.374 29.942 29.700 -0.218 0.000 1.242 50 E HN 0.047 nan 8.360 nan 0.000 0.435 51 K N 0.712 121.183 120.400 0.119 0.000 2.734 51 K HA -0.226 4.094 4.320 -0.000 0.000 0.230 51 K C 0.750 177.518 176.600 0.280 0.000 1.322 51 K CA 1.475 57.880 56.287 0.197 0.000 0.976 51 K CB -0.425 32.216 32.500 0.235 0.000 0.789 51 K HN 0.582 nan 8.250 nan 0.000 0.987 52 T N -4.066 110.556 114.554 0.113 0.000 2.661 52 T HA 0.318 4.668 4.350 -0.000 0.000 0.305 52 T C -1.296 173.595 174.700 0.319 0.000 1.535 52 T CA -1.126 61.095 62.100 0.202 0.000 1.000 52 T CB 0.656 69.595 68.868 0.118 0.000 1.811 52 T HN 0.377 nan 8.240 nan 0.000 0.471 53 E N 0.872 121.060 120.200 -0.019 0.000 1.944 53 E HA 0.335 4.685 4.350 -0.000 0.000 0.272 53 E C -1.088 175.520 176.600 0.014 0.000 1.195 53 E CA -0.264 56.112 56.400 -0.040 0.000 0.926 53 E CB -0.112 29.555 29.700 -0.054 0.000 1.051 53 E HN 0.299 nan 8.360 nan 0.000 0.404 54 F N 3.783 123.733 119.950 0.001 0.000 2.438 54 F HA 0.030 4.557 4.527 -0.000 0.000 0.356 54 F C 1.322 177.122 175.800 0.001 0.000 1.099 54 F CA -0.802 57.198 58.000 0.001 0.000 1.185 54 F CB 0.362 39.362 39.000 0.001 0.000 1.115 54 F HN 0.385 nan 8.300 nan 0.000 0.526 55 D N 1.772 122.236 120.400 0.107 0.000 2.447 55 D HA 0.406 5.046 4.640 -0.000 0.000 0.265 55 D C -0.888 175.461 176.300 0.082 0.000 1.250 55 D CA -0.241 53.800 54.000 0.070 0.000 1.046 55 D CB 1.380 42.193 40.800 0.023 0.000 1.095 55 D HN 0.200 nan 8.370 nan 0.000 0.555 56 V N 0.201 120.146 119.914 0.052 0.000 2.623 56 V HA 0.301 4.421 4.120 -0.000 0.000 0.304 56 V C -0.529 175.582 176.094 0.030 0.000 1.054 56 V CA -0.791 61.536 62.300 0.045 0.000 0.882 56 V CB 1.391 33.237 31.823 0.038 0.000 1.002 56 V HN 0.392 nan 8.190 nan 0.000 0.424 57 I N 5.180 125.767 120.570 0.028 0.000 2.412 57 I HA 0.463 4.633 4.170 -0.000 0.000 0.296 57 I C -0.422 175.705 176.117 0.017 0.000 0.987 57 I CA -0.531 60.781 61.300 0.019 0.000 1.180 57 I CB 1.685 39.695 38.000 0.017 0.000 1.340 57 I HN 0.466 nan 8.210 nan 0.000 0.455 58 L N 7.156 128.387 121.223 0.013 0.000 2.287 58 L HA 0.409 4.749 4.340 -0.000 0.000 0.280 58 L C 1.073 177.949 176.870 0.009 0.000 1.055 58 L CA 0.260 55.106 54.840 0.011 0.000 0.863 58 L CB 0.015 42.080 42.059 0.009 0.000 1.245 58 L HN 0.540 nan 8.230 nan 0.000 0.432 59 K N 3.264 123.670 120.400 0.009 0.000 2.026 59 K HA 0.150 4.470 4.320 -0.000 0.000 0.208 59 K C 0.378 176.982 176.600 0.006 0.000 1.048 59 K CA 1.344 57.636 56.287 0.008 0.000 0.929 59 K CB -0.006 32.498 32.500 0.008 0.000 0.713 59 K HN 0.683 nan 8.250 nan 0.000 0.439 60 A N -1.415 121.409 122.820 0.006 0.000 2.605 60 A HA 0.612 4.932 4.320 -0.000 0.000 0.294 60 A C -0.506 177.081 177.584 0.005 0.000 1.062 60 A CA -0.174 51.865 52.037 0.005 0.000 0.682 60 A CB 1.292 20.295 19.000 0.004 0.000 1.278 60 A HN 0.054 nan 8.150 nan 0.000 0.410 61 A N 0.277 123.100 122.820 0.004 0.000 2.169 61 A HA 0.558 4.878 4.320 -0.000 0.000 0.210 61 A C 1.716 179.302 177.584 0.003 0.000 1.168 61 A CA 1.535 53.574 52.037 0.004 0.000 0.813 61 A CB -0.778 18.224 19.000 0.004 0.000 0.861 61 A HN 2.969 nan 8.150 nan 0.000 0.481 62 G N -1.038 107.763 108.800 0.003 0.000 2.525 62 G HA2 0.069 4.029 3.960 -0.000 0.000 0.248 62 G HA3 0.069 4.029 3.960 -0.000 0.000 0.248 62 G C 1.076 175.977 174.900 0.002 0.000 1.238 62 G CA 0.468 45.570 45.100 0.003 0.000 0.926 62 G HN 1.390 nan 8.290 nan 0.000 0.574 63 A N -0.575 122.246 122.820 0.002 0.000 2.147 63 A HA 0.293 4.613 4.320 -0.000 0.000 0.211 63 A C 1.299 178.884 177.584 0.002 0.000 1.160 63 A CA 1.258 53.296 52.037 0.002 0.000 0.781 63 A CB -0.076 18.924 19.000 0.001 0.000 0.842 63 A HN 0.599 nan 8.150 nan 0.000 0.475 64 N N 0.729 119.430 118.700 0.002 0.000 3.331 64 N HA 0.066 4.806 4.740 -0.000 0.000 0.303 64 N C 0.761 176.272 175.510 0.002 0.000 1.326 64 N CA 0.021 53.072 53.050 0.002 0.000 1.207 64 N CB 0.833 39.321 38.487 0.002 0.000 1.477 64 N HN 0.567 nan 8.380 nan 0.000 0.541 65 K N 0.413 120.814 120.400 0.002 0.000 1.991 65 K HA -0.116 4.204 4.320 -0.000 0.000 0.212 65 K C 1.694 178.295 176.600 0.002 0.000 1.049 65 K CA 1.182 57.470 56.287 0.002 0.000 0.932 65 K CB -0.189 32.313 32.500 0.002 0.000 0.717 65 K HN 0.088 nan 8.250 nan 0.000 0.441 66 V N 1.185 121.100 119.914 0.002 0.000 2.380 66 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 66 V C 2.198 178.294 176.094 0.002 0.000 1.063 66 V CA 2.344 64.645 62.300 0.002 0.000 1.055 66 V CB -0.591 31.233 31.823 0.002 0.000 0.657 66 V HN 0.521 nan 8.190 nan 0.000 0.455 67 A N -0.668 122.153 122.820 0.002 0.000 1.877 67 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 67 A C 2.320 179.906 177.584 0.002 0.000 1.186 67 A CA 2.146 54.184 52.037 0.002 0.000 0.620 67 A CB -0.791 18.210 19.000 0.002 0.000 0.822 67 A HN 0.483 nan 8.150 nan 0.000 0.443 68 V N 0.806 120.722 119.914 0.003 0.000 2.407 68 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 68 V C 2.415 178.511 176.094 0.003 0.000 1.055 68 V CA 1.524 63.826 62.300 0.003 0.000 1.049 68 V CB -0.750 31.076 31.823 0.004 0.000 0.662 68 V HN 0.498 nan 8.190 nan 0.000 0.455 69 I N 0.408 120.980 120.570 0.003 0.000 2.163 69 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 69 I C 2.433 178.552 176.117 0.003 0.000 1.085 69 I CA 1.751 63.052 61.300 0.003 0.000 1.347 69 I CB -1.290 36.712 38.000 0.003 0.000 1.044 69 I HN 0.383 nan 8.210 nan 0.000 0.408 70 K N 1.130 121.531 120.400 0.003 0.000 2.020 70 K HA -0.190 4.130 4.320 -0.000 0.000 0.212 70 K C 2.246 178.848 176.600 0.003 0.000 1.050 70 K CA 1.896 58.185 56.287 0.002 0.000 0.929 70 K CB -0.389 32.113 32.500 0.002 0.000 0.714 70 K HN 0.331 nan 8.250 nan 0.000 0.443 71 A N 1.135 123.956 122.820 0.003 0.000 1.908 71 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 71 A C 2.443 180.030 177.584 0.004 0.000 1.181 71 A CA 1.693 53.732 52.037 0.003 0.000 0.627 71 A CB -0.729 18.273 19.000 0.004 0.000 0.818 71 A HN 0.099 nan 8.150 nan 0.000 0.445 72 V N 0.024 119.940 119.914 0.005 0.000 2.307 72 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 72 V C 2.518 178.615 176.094 0.005 0.000 1.045 72 V CA 2.125 64.429 62.300 0.006 0.000 1.024 72 V CB -0.865 30.961 31.823 0.005 0.000 0.651 72 V HN 0.534 nan 8.190 nan 0.000 0.449 73 R N 0.381 120.884 120.500 0.004 0.000 2.193 73 R HA -0.069 4.271 4.340 -0.000 0.000 0.229 73 R C 2.257 178.560 176.300 0.004 0.000 1.110 73 R CA 1.239 57.341 56.100 0.004 0.000 0.988 73 R CB -0.499 29.802 30.300 0.003 0.000 0.871 73 R HN 0.596 nan 8.270 nan 0.000 0.458 74 G N 0.019 108.822 108.800 0.004 0.000 2.595 74 G HA2 0.005 3.965 3.960 -0.000 0.000 0.213 74 G HA3 0.005 3.965 3.960 -0.000 0.000 0.213 74 G C 1.354 176.256 174.900 0.004 0.000 1.141 74 G CA 0.461 45.563 45.100 0.004 0.000 0.806 74 G HN 0.329 nan 8.290 nan 0.000 0.530 75 A N 0.973 123.796 122.820 0.005 0.000 1.861 75 A HA 0.104 4.424 4.320 -0.000 0.000 0.212 75 A C 2.610 180.199 177.584 0.007 0.000 1.199 75 A CA 2.401 54.441 52.037 0.007 0.000 0.613 75 A CB -0.895 18.110 19.000 0.008 0.000 0.846 75 A HN 0.403 nan 8.150 nan 0.000 0.446 76 T N -4.315 110.243 114.554 0.007 0.000 2.937 76 T HA 0.354 4.704 4.350 -0.000 0.000 0.260 76 T C 1.577 176.280 174.700 0.006 0.000 1.051 76 T CA 1.419 63.523 62.100 0.007 0.000 1.141 76 T CB -0.238 68.634 68.868 0.007 0.000 0.879 76 T HN 1.765 nan 8.240 nan 0.000 0.459 77 G N 1.337 110.140 108.800 0.005 0.000 2.157 77 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.248 77 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.248 77 G C 0.011 174.913 174.900 0.004 0.000 0.979 77 G CA 0.123 45.226 45.100 0.004 0.000 0.650 77 G HN 0.655 nan 8.290 nan 0.000 0.529 78 L N 0.655 121.881 121.223 0.004 0.000 2.473 78 L HA 0.504 4.844 4.340 -0.000 0.000 0.268 78 L C 1.784 178.656 176.870 0.003 0.000 1.215 78 L CA 0.055 54.897 54.840 0.004 0.000 0.823 78 L CB 0.053 42.114 42.059 0.004 0.000 1.099 78 L HN 0.246 nan 8.230 nan 0.000 0.483 79 G N 0.213 109.014 108.800 0.003 0.000 2.683 79 G HA2 0.165 4.125 3.960 -0.000 0.000 0.260 79 G HA3 0.165 4.125 3.960 -0.000 0.000 0.260 79 G C 0.617 175.519 174.900 0.002 0.000 1.238 79 G CA -0.507 44.594 45.100 0.002 0.000 0.934 79 G HN 0.598 nan 8.290 nan 0.000 0.534 80 L N 0.107 121.331 121.223 0.002 0.000 2.017 80 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 80 L C 2.907 179.778 176.870 0.002 0.000 1.073 80 L CA 2.407 57.249 54.840 0.002 0.000 0.745 80 L CB -0.449 41.611 42.059 0.002 0.000 0.894 80 L HN 0.630 nan 8.230 nan 0.000 0.432 81 K N -0.742 119.659 120.400 0.002 0.000 2.097 81 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 81 K C 1.807 178.408 176.600 0.002 0.000 1.050 81 K CA 1.532 57.820 56.287 0.002 0.000 0.938 81 K CB -0.654 31.847 32.500 0.002 0.000 0.718 81 K HN 0.308 nan 8.250 nan 0.000 0.442 82 E N 1.590 121.791 120.200 0.002 0.000 2.072 82 E HA -0.011 4.339 4.350 -0.000 0.000 0.191 82 E C 2.139 178.741 176.600 0.003 0.000 0.985 82 E CA 1.637 58.038 56.400 0.003 0.000 0.801 82 E CB -0.469 29.233 29.700 0.003 0.000 0.750 82 E HN 0.449 nan 8.360 nan 0.000 0.452 83 A N 1.234 124.056 122.820 0.003 0.000 1.845 83 A HA -0.270 4.050 4.320 -0.000 0.000 0.215 83 A C 2.116 179.702 177.584 0.003 0.000 1.195 83 A CA 2.017 54.056 52.037 0.003 0.000 0.616 83 A CB -0.612 18.390 19.000 0.003 0.000 0.832 83 A HN 0.182 nan 8.150 nan 0.000 0.443 84 K N -0.543 119.858 120.400 0.003 0.000 2.113 84 K HA -0.268 4.052 4.320 -0.000 0.000 0.208 84 K C 1.624 178.226 176.600 0.003 0.000 1.047 84 K CA 2.026 58.315 56.287 0.003 0.000 0.928 84 K CB -0.269 32.233 32.500 0.002 0.000 0.716 84 K HN 0.482 nan 8.250 nan 0.000 0.446 85 D N -0.010 120.392 120.400 0.003 0.000 2.264 85 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 85 D C 1.436 177.738 176.300 0.003 0.000 0.966 85 D CA 0.480 54.481 54.000 0.002 0.000 0.864 85 D CB 0.158 40.959 40.800 0.002 0.000 0.933 85 D HN 0.202 nan 8.370 nan 0.000 0.499 86 L N -0.566 120.659 121.223 0.003 0.000 2.607 86 L HA 0.249 4.589 4.340 -0.000 0.000 0.228 86 L C 1.000 177.872 176.870 0.004 0.000 1.123 86 L CA 0.431 55.273 54.840 0.004 0.000 0.890 86 L CB 0.674 42.735 42.059 0.004 0.000 1.103 86 L HN -0.034 nan 8.230 nan 0.000 0.468 87 V N -1.852 118.064 119.914 0.004 0.000 3.090 87 V HA 0.083 4.203 4.120 -0.000 0.000 0.237 87 V C 1.988 178.084 176.094 0.004 0.000 1.209 87 V CA 0.550 62.852 62.300 0.004 0.000 1.209 87 V CB 0.170 31.996 31.823 0.004 0.000 0.971 87 V HN 0.260 nan 8.190 nan 0.000 0.477 88 E N 1.205 121.407 120.200 0.003 0.000 2.000 88 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 88 E C 2.166 178.767 176.600 0.003 0.000 1.011 88 E CA 1.910 58.312 56.400 0.003 0.000 0.836 88 E CB -0.297 29.404 29.700 0.002 0.000 0.778 88 E HN 0.421 nan 8.360 nan 0.000 0.462 89 S N -0.194 115.507 115.700 0.003 0.000 2.507 89 S HA 0.067 4.537 4.470 -0.000 0.000 0.235 89 S C 0.706 175.308 174.600 0.003 0.000 0.988 89 S CA 0.447 58.649 58.200 0.002 0.000 0.944 89 S CB -0.026 63.176 63.200 0.002 0.000 0.762 89 S HN 0.477 nan 8.310 nan 0.000 0.526 90 A N 1.231 124.053 122.820 0.003 0.000 2.519 90 A HA -0.115 4.205 4.320 -0.000 0.000 0.297 90 A C -1.431 176.156 177.584 0.004 0.000 1.472 90 A CA 0.288 52.328 52.037 0.004 0.000 0.739 90 A CB -1.855 17.148 19.000 0.004 0.000 1.096 90 A HN 0.368 nan 8.150 nan 0.000 0.414 91 P HA 0.226 nan 4.420 nan 0.000 0.250 91 P C 1.378 178.681 177.300 0.004 0.000 1.239 91 P CA 1.527 64.629 63.100 0.003 0.000 0.756 91 P CB -0.088 31.613 31.700 0.003 0.000 1.013 92 A N 0.133 122.956 122.820 0.005 0.000 4.957 92 A HA -0.288 4.032 4.320 -0.000 0.000 0.317 92 A C 1.185 178.774 177.584 0.008 0.000 1.940 92 A CA 0.796 52.837 52.037 0.007 0.000 0.711 92 A CB -2.373 16.630 19.000 0.006 0.000 1.328 92 A HN 0.482 nan 8.150 nan 0.000 0.369 93 A N -0.415 122.409 122.820 0.007 0.000 2.320 93 A HA 0.181 4.500 4.320 -0.000 0.000 0.309 93 A C 1.190 178.780 177.584 0.010 0.000 1.019 93 A CA 1.179 53.221 52.037 0.008 0.000 1.241 93 A CB -0.613 18.390 19.000 0.005 0.000 0.775 93 A HN 1.964 nan 8.150 nan 0.000 0.411 94 L N 1.438 122.669 121.223 0.014 0.000 2.127 94 L HA 0.262 4.602 4.340 -0.000 0.000 0.203 94 L C 0.901 177.780 176.870 0.014 0.000 1.080 94 L CA 2.244 57.092 54.840 0.013 0.000 0.768 94 L CB -0.366 41.702 42.059 0.016 0.000 0.924 94 L HN 0.816 nan 8.230 nan 0.000 0.444 95 K N 0.349 120.760 120.400 0.019 0.000 2.594 95 K HA 0.166 4.486 4.320 -0.000 0.000 0.262 95 K C -1.449 175.167 176.600 0.026 0.000 0.954 95 K CA -0.375 55.924 56.287 0.020 0.000 0.917 95 K CB 1.088 33.600 32.500 0.020 0.000 1.343 95 K HN 0.279 nan 8.250 nan 0.000 0.428 96 E N 2.316 122.529 120.200 0.022 0.000 2.312 96 E HA 0.731 5.081 4.350 -0.000 0.000 0.267 96 E C 0.369 176.983 176.600 0.023 0.000 0.894 96 E CA -0.597 55.817 56.400 0.024 0.000 0.773 96 E CB 2.146 31.851 29.700 0.008 0.000 1.241 96 E HN 0.728 nan 8.360 nan 0.000 0.432 97 G N 0.699 109.517 108.800 0.030 0.000 2.380 97 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.197 97 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.197 97 G C 0.455 175.384 174.900 0.048 0.000 1.001 97 G CA -0.115 45.002 45.100 0.029 0.000 0.668 97 G HN 1.016 nan 8.290 nan 0.000 0.483 98 V N 0.815 120.766 119.914 0.062 0.000 3.816 98 V HA 0.773 4.893 4.120 -0.000 0.000 0.281 98 V C 1.085 177.249 176.094 0.116 0.000 1.027 98 V CA 0.614 62.956 62.300 0.071 0.000 1.032 98 V CB 0.835 32.694 31.823 0.060 0.000 1.226 98 V HN 1.522 nan 8.190 nan 0.000 0.448 99 S N -0.861 114.899 115.700 0.099 0.000 2.758 99 S HA 0.467 4.937 4.470 -0.000 0.000 0.292 99 S C 0.802 175.438 174.600 0.060 0.000 1.131 99 S CA -0.019 58.256 58.200 0.124 0.000 0.997 99 S CB 1.287 64.518 63.200 0.052 0.000 1.111 99 S HN 0.887 nan 8.310 nan 0.000 0.552 100 K N 0.747 121.070 120.400 -0.128 0.000 2.063 100 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 100 K C 1.676 178.065 176.600 -0.353 0.000 1.048 100 K CA 2.104 57.970 56.287 -0.701 0.000 0.928 100 K CB -0.803 31.154 32.500 -0.904 0.000 0.713 100 K HN 0.727 nan 8.250 nan 0.000 0.442 101 D N 0.270 120.558 120.400 -0.187 0.000 2.097 101 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 101 D C 1.130 177.385 176.300 -0.076 0.000 0.984 101 D CA 1.249 55.179 54.000 -0.117 0.000 0.826 101 D CB -0.058 40.698 40.800 -0.073 0.000 0.973 101 D HN 0.259 nan 8.370 nan 0.000 0.460 102 D N 0.598 120.971 120.400 -0.044 0.000 2.084 102 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 102 D C 2.033 178.327 176.300 -0.009 0.000 0.990 102 D CA 1.441 55.432 54.000 -0.014 0.000 0.826 102 D CB -0.357 40.448 40.800 0.010 0.000 0.971 102 D HN 0.263 nan 8.370 nan 0.000 0.453 103 A N 1.053 123.874 122.820 0.002 0.000 1.908 103 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 103 A C 2.133 179.711 177.584 -0.010 0.000 1.181 103 A CA 1.969 54.023 52.037 0.028 0.000 0.627 103 A CB -0.588 18.479 19.000 0.112 0.000 0.818 103 A HN 0.137 nan 8.150 nan 0.000 0.445 104 E N 0.037 120.196 120.200 -0.068 0.000 2.204 104 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 104 E C 1.890 178.466 176.600 -0.040 0.000 0.990 104 E CA 1.423 57.781 56.400 -0.070 0.000 0.821 104 E CB -0.351 29.279 29.700 -0.118 0.000 0.750 104 E HN 0.515 nan 8.360 nan 0.000 0.477 105 A N -0.047 122.752 122.820 -0.034 0.000 1.898 105 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 105 A C 2.190 179.769 177.584 -0.009 0.000 1.183 105 A CA 0.865 52.890 52.037 -0.021 0.000 0.622 105 A CB -0.524 18.464 19.000 -0.020 0.000 0.824 105 A HN 0.292 nan 8.150 nan 0.000 0.444 106 L N -0.272 120.950 121.223 -0.003 0.000 2.042 106 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 106 L C 2.630 179.504 176.870 0.006 0.000 1.076 106 L CA 2.020 56.864 54.840 0.006 0.000 0.749 106 L CB -0.486 41.582 42.059 0.015 0.000 0.893 106 L HN 0.466 nan 8.230 nan 0.000 0.432 107 K N 0.739 121.143 120.400 0.007 0.000 2.063 107 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 107 K C 2.252 178.853 176.600 0.002 0.000 1.048 107 K CA 1.683 57.974 56.287 0.008 0.000 0.928 107 K CB 0.048 32.553 32.500 0.009 0.000 0.713 107 K HN -0.045 nan 8.250 nan 0.000 0.442 108 K N 0.901 121.299 120.400 -0.004 0.000 2.009 108 K HA -0.099 4.221 4.320 -0.000 0.000 0.210 108 K C 1.818 178.417 176.600 -0.003 0.000 1.049 108 K CA 1.864 58.148 56.287 -0.006 0.000 0.929 108 K CB -0.720 31.774 32.500 -0.011 0.000 0.714 108 K HN 0.234 nan 8.250 nan 0.000 0.440 109 A N 0.712 123.531 122.820 -0.002 0.000 1.940 109 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 109 A C 2.294 179.879 177.584 0.001 0.000 1.176 109 A CA 1.852 53.889 52.037 -0.001 0.000 0.631 109 A CB -0.747 18.253 19.000 0.000 0.000 0.814 109 A HN 0.353 nan 8.150 nan 0.000 0.446 110 L N -1.004 120.221 121.223 0.003 0.000 2.056 110 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 110 L C 2.571 179.443 176.870 0.003 0.000 1.078 110 L CA 1.528 56.370 54.840 0.004 0.000 0.749 110 L CB -0.681 41.383 42.059 0.007 0.000 0.901 110 L HN 0.460 nan 8.230 nan 0.000 0.433 111 E N 0.259 120.461 120.200 0.003 0.000 2.110 111 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 111 E C 2.008 178.609 176.600 0.001 0.000 0.988 111 E CA 1.125 57.526 56.400 0.002 0.000 0.804 111 E CB -0.056 29.645 29.700 0.001 0.000 0.745 111 E HN 0.542 nan 8.360 nan 0.000 0.458 112 E N 0.597 120.797 120.200 0.000 0.000 2.153 112 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 112 E C 1.941 178.541 176.600 0.000 0.000 0.988 112 E CA 0.872 57.272 56.400 -0.000 0.000 0.811 112 E CB -0.079 29.620 29.700 -0.001 0.000 0.746 112 E HN 0.208 nan 8.360 nan 0.000 0.466 113 A N 0.417 123.238 122.820 0.001 0.000 2.168 113 A HA 0.165 4.485 4.320 -0.000 0.000 0.215 113 A C 1.639 179.224 177.584 0.002 0.000 1.152 113 A CA 0.938 52.976 52.037 0.002 0.000 0.716 113 A CB -0.218 18.783 19.000 0.002 0.000 0.794 113 A HN 0.334 nan 8.150 nan 0.000 0.465 114 G N -2.361 106.440 108.800 0.002 0.000 2.167 114 G HA2 0.266 4.226 3.960 -0.000 0.000 0.194 114 G HA3 0.266 4.226 3.960 -0.000 0.000 0.194 114 G C 0.011 174.913 174.900 0.003 0.000 1.027 114 G CA 0.084 45.185 45.100 0.002 0.000 0.717 114 G HN 1.566 nan 8.290 nan 0.000 0.501 115 A N -0.265 122.557 122.820 0.003 0.000 2.342 115 A HA 0.815 5.135 4.320 -0.000 0.000 0.323 115 A C -0.007 177.580 177.584 0.005 0.000 1.125 115 A CA -0.214 51.825 52.037 0.004 0.000 0.785 115 A CB 1.254 20.257 19.000 0.005 0.000 1.221 115 A HN 0.558 nan 8.150 nan 0.000 0.463 116 E N 1.894 122.098 120.200 0.006 0.000 2.152 116 E HA 0.482 4.832 4.350 -0.000 0.000 0.285 116 E C -1.135 175.470 176.600 0.009 0.000 1.043 116 E CA -0.175 56.229 56.400 0.007 0.000 0.839 116 E CB 0.695 30.399 29.700 0.006 0.000 1.069 116 E HN 0.402 nan 8.360 nan 0.000 0.399 117 V N 4.674 124.595 119.914 0.011 0.000 2.769 117 V HA 0.344 4.464 4.120 -0.000 0.000 0.312 117 V C -0.283 175.822 176.094 0.018 0.000 1.061 117 V CA -0.742 61.567 62.300 0.015 0.000 0.931 117 V CB 1.820 33.652 31.823 0.016 0.000 1.010 117 V HN 0.804 nan 8.190 nan 0.000 0.433 118 E N 2.331 122.545 120.200 0.023 0.000 2.299 118 E HA 0.796 5.146 4.350 -0.000 0.000 0.265 118 E C -1.805 174.821 176.600 0.043 0.000 0.911 118 E CA -0.907 55.510 56.400 0.028 0.000 0.789 118 E CB 2.524 32.237 29.700 0.023 0.000 1.246 118 E HN 0.260 nan 8.360 nan 0.000 0.427 119 V N 2.384 122.332 119.914 0.057 0.000 2.340 119 V HA 0.232 4.352 4.120 -0.000 0.000 0.277 119 V C -0.032 176.114 176.094 0.087 0.000 1.017 119 V CA -0.854 61.503 62.300 0.094 0.000 0.820 119 V CB 0.764 32.668 31.823 0.134 0.000 1.028 119 V HN 0.622 nan 8.190 nan 0.000 0.436 120 K N 0.000 120.431 120.400 0.051 0.000 2.780 120 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 120 K CA 0.000 56.297 56.287 0.017 0.000 0.838 120 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543