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 3kdw_1_A DATA FIRST_RESID -5 DATA SEQUENCE NLYFQGXXXX XXXXXXXXXX XXXXXXAVDL DREGRDPAYV ESIVKRSQKI DATA SEQUENCE VDKLELTDTV AAREVTTIIA NRYFKLNDIY ETRDAKVKLA KETLTGDAKQ DATA SEQUENCE EAVKAAEAEK DAALYRTHFA FPADLSLYLD AKQIDAVKDG XTYGVVXVTY DATA SEQUENCE KATVDXIPTL KEEEKAQIXA WLVEAREFAX DAENSNKKHA AFGKYKGRIN DATA SEQUENCE NYLSKRGYDL VKERKAWYER IKARGG 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 -5 N HA 0.000 nan 4.740 nan 0.000 0.220 -5 N C 0.000 175.469 175.510 -0.069 0.000 1.280 -5 N CA 0.000 53.035 53.050 -0.026 0.000 0.885 -5 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 -4 L N 2.167 123.315 121.223 -0.126 0.000 2.319 -4 L HA 0.427 4.766 4.340 -0.001 0.000 0.280 -4 L C 0.493 177.060 176.870 -0.504 0.000 1.099 -4 L CA -0.786 53.869 54.840 -0.307 0.000 0.828 -4 L CB 0.649 42.472 42.059 -0.394 0.000 1.150 -4 L HN 0.787 nan 8.230 nan 0.000 0.442 -3 Y N 4.750 124.740 120.300 -0.517 0.000 2.359 -3 Y HA 0.384 4.934 4.550 -0.000 0.000 0.330 -3 Y C -1.025 174.452 175.900 -0.704 0.000 1.143 -3 Y CA -0.186 57.657 58.100 -0.427 0.000 1.318 -3 Y CB 0.476 38.806 38.460 -0.217 0.000 1.234 -3 Y HN 0.259 nan 8.280 nan 0.000 0.522 -2 F N 3.676 123.143 119.950 -0.805 0.000 2.578 -2 F HA 0.294 4.821 4.527 -0.001 0.000 0.311 -2 F C -0.167 175.014 175.800 -1.031 0.000 1.094 -2 F CA -1.178 56.367 58.000 -0.758 0.000 0.923 -2 F CB 1.613 40.422 39.000 -0.319 0.000 1.230 -2 F HN 0.485 nan 8.300 nan 0.000 0.450 -1 Q N 1.118 120.608 119.800 -0.517 0.000 2.369 -1 Q HA 0.421 4.761 4.340 -0.001 0.000 0.295 -1 Q C 0.117 176.053 176.000 -0.107 0.000 1.075 -1 Q CA 0.399 56.081 55.803 -0.202 0.000 0.941 -1 Q CB 0.806 29.556 28.738 0.019 0.000 1.260 -1 Q HN 0.957 nan 8.270 nan 0.000 0.417 22 V N 3.779 123.736 119.914 0.072 0.000 2.470 22 V HA 0.246 4.366 4.120 -0.001 0.000 0.276 22 V C -0.629 175.521 176.094 0.093 0.000 1.040 22 V CA -0.475 61.877 62.300 0.088 0.000 1.008 22 V CB 0.809 32.686 31.823 0.090 0.000 0.990 22 V HN 0.378 nan 8.190 nan 0.000 0.477 23 D N 3.759 124.214 120.400 0.093 0.000 2.425 23 D HA 0.160 4.800 4.640 -0.001 0.000 0.247 23 D C 0.008 176.389 176.300 0.136 0.000 1.147 23 D CA -0.186 53.875 54.000 0.101 0.000 0.879 23 D CB 1.516 42.364 40.800 0.082 0.000 1.179 23 D HN 0.328 nan 8.370 nan 0.000 0.456 24 L N 2.678 124.003 121.223 0.170 0.000 2.410 24 L HA 0.051 4.391 4.340 -0.001 0.000 0.273 24 L C 0.375 177.350 176.870 0.174 0.000 1.152 24 L CA -0.088 54.882 54.840 0.217 0.000 0.855 24 L CB 0.686 42.907 42.059 0.270 0.000 1.129 24 L HN 0.172 nan 8.230 nan 0.000 0.463 25 D N 3.756 124.284 120.400 0.213 0.000 2.688 25 D HA 0.056 4.696 4.640 -0.001 0.000 0.228 25 D C 1.221 177.473 176.300 -0.081 0.000 1.116 25 D CA 0.105 54.170 54.000 0.109 0.000 1.023 25 D CB 0.227 41.131 40.800 0.174 0.000 1.100 25 D HN 0.653 nan 8.370 nan 0.000 0.487 26 R N 0.828 121.295 120.500 -0.055 0.000 2.237 26 R HA 0.165 4.504 4.340 -0.001 0.000 0.195 26 R C 0.128 176.358 176.300 -0.116 0.000 0.956 26 R CA -0.181 55.839 56.100 -0.133 0.000 1.029 26 R CB 0.051 30.344 30.300 -0.012 0.000 0.972 26 R HN 0.143 nan 8.270 nan 0.000 0.493 27 E N 1.278 121.439 120.200 -0.064 0.000 2.366 27 E HA 0.125 4.475 4.350 -0.001 0.000 0.266 27 E C 0.241 176.809 176.600 -0.053 0.000 1.015 27 E CA 0.764 57.141 56.400 -0.039 0.000 0.906 27 E CB 0.762 30.453 29.700 -0.016 0.000 0.979 27 E HN 0.536 nan 8.360 nan 0.000 0.443 28 G N 3.583 112.360 108.800 -0.038 0.000 2.179 28 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.260 28 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.260 28 G C 0.213 175.087 174.900 -0.044 0.000 0.977 28 G CA 0.050 45.130 45.100 -0.034 0.000 0.641 28 G HN 0.479 nan 8.290 nan 0.000 0.533 29 R N 0.433 120.893 120.500 -0.067 0.000 2.486 29 R HA 0.445 4.784 4.340 -0.001 0.000 0.286 29 R C -0.344 175.957 176.300 0.002 0.000 0.999 29 R CA -0.567 55.502 56.100 -0.051 0.000 0.993 29 R CB 0.820 31.026 30.300 -0.158 0.000 1.084 29 R HN 0.262 nan 8.270 nan 0.000 0.487 30 D N 2.520 122.951 120.400 0.053 0.000 2.487 30 D HA -0.003 4.636 4.640 -0.001 0.000 0.243 30 D C -1.506 174.847 176.300 0.089 0.000 1.154 30 D CA -1.191 52.850 54.000 0.068 0.000 0.876 30 D CB 1.015 41.862 40.800 0.078 0.000 1.161 30 D HN 0.157 nan 8.370 nan 0.000 0.478 31 P HA -0.122 nan 4.420 nan 0.000 0.218 31 P C 0.860 178.192 177.300 0.054 0.000 1.149 31 P CA 1.291 64.417 63.100 0.043 0.000 0.817 31 P CB 0.069 31.788 31.700 0.032 0.000 0.785 32 A N -1.272 121.589 122.820 0.069 0.000 1.930 32 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 32 A C 2.282 179.927 177.584 0.101 0.000 1.175 32 A CA 1.335 53.412 52.037 0.067 0.000 0.627 32 A CB -1.802 17.235 19.000 0.062 0.000 0.815 32 A HN 0.161 nan 8.150 nan 0.000 0.443 33 Y N 0.721 121.036 120.300 0.025 0.000 2.163 33 Y HA -0.156 4.394 4.550 0.000 0.000 0.288 33 Y C 2.274 178.246 175.900 0.119 0.000 1.136 33 Y CA 1.752 59.884 58.100 0.055 0.000 1.147 33 Y CB -0.556 37.934 38.460 0.050 0.000 0.987 33 Y HN 0.048 nan 8.280 nan 0.000 0.509 34 V N 0.908 120.794 119.914 -0.047 0.000 2.287 34 V HA -0.329 3.791 4.120 -0.001 0.000 0.248 34 V C 2.424 178.495 176.094 -0.039 0.000 1.053 34 V CA 2.383 64.676 62.300 -0.012 0.000 1.027 34 V CB -0.752 31.074 31.823 0.006 0.000 0.646 34 V HN 0.511 nan 8.190 nan 0.000 0.447 35 E N -0.255 119.922 120.200 -0.038 0.000 2.077 35 E HA -0.235 4.114 4.350 -0.001 0.000 0.193 35 E C 2.422 178.956 176.600 -0.109 0.000 0.989 35 E CA 1.416 57.780 56.400 -0.061 0.000 0.800 35 E CB -0.195 29.490 29.700 -0.025 0.000 0.746 35 E HN 0.532 nan 8.360 nan 0.000 0.452 36 S N -0.111 115.525 115.700 -0.106 0.000 2.368 36 S HA -0.120 4.350 4.470 -0.001 0.000 0.225 36 S C 1.933 176.394 174.600 -0.233 0.000 1.030 36 S CA 1.034 59.158 58.200 -0.127 0.000 0.999 36 S CB -0.168 62.995 63.200 -0.062 0.000 0.844 36 S HN 0.291 nan 8.310 nan 0.000 0.459 37 I N 1.522 121.887 120.570 -0.342 0.000 2.252 37 I HA -0.062 4.108 4.170 -0.001 0.000 0.245 37 I C 2.450 178.311 176.117 -0.426 0.000 1.102 37 I CA 0.865 61.863 61.300 -0.503 0.000 1.385 37 I CB -1.587 35.983 38.000 -0.717 0.000 1.064 37 I HN 0.198 nan 8.210 nan 0.000 0.414 38 V N 1.080 120.782 119.914 -0.354 0.000 2.332 38 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 38 V C 2.763 178.676 176.094 -0.301 0.000 1.055 38 V CA 1.833 63.896 62.300 -0.396 0.000 1.038 38 V CB -0.863 30.674 31.823 -0.476 0.000 0.651 38 V HN 0.337 nan 8.190 nan 0.000 0.450 39 K N -0.733 119.535 120.400 -0.220 0.000 2.057 39 K HA -0.136 4.184 4.320 -0.001 0.000 0.207 39 K C 2.246 178.762 176.600 -0.140 0.000 1.049 39 K CA 1.534 57.731 56.287 -0.151 0.000 0.931 39 K CB -0.563 31.871 32.500 -0.111 0.000 0.714 39 K HN 0.601 nan 8.250 nan 0.000 0.440 40 R N 0.611 121.001 120.500 -0.183 0.000 2.083 40 R HA -0.124 4.216 4.340 -0.001 0.000 0.237 40 R C 2.391 178.623 176.300 -0.113 0.000 1.137 40 R CA 2.123 58.120 56.100 -0.171 0.000 0.951 40 R CB -0.375 29.736 30.300 -0.316 0.000 0.851 40 R HN 0.299 nan 8.270 nan 0.000 0.434 41 S N 0.747 116.363 115.700 -0.140 0.000 2.368 41 S HA -0.151 4.319 4.470 -0.001 0.000 0.224 41 S C 1.844 176.413 174.600 -0.052 0.000 1.029 41 S CA 1.192 59.359 58.200 -0.054 0.000 0.988 41 S CB -0.171 62.967 63.200 -0.103 0.000 0.838 41 S HN 0.441 nan 8.310 nan 0.000 0.462 42 Q N 0.957 120.703 119.800 -0.090 0.000 2.096 42 Q HA -0.126 4.214 4.340 -0.001 0.000 0.204 42 Q C 2.402 178.387 176.000 -0.026 0.000 0.982 42 Q CA 1.254 57.027 55.803 -0.050 0.000 0.850 42 Q CB -0.187 28.517 28.738 -0.058 0.000 0.901 42 Q HN 0.308 nan 8.270 nan 0.000 0.422 43 K N 0.405 120.787 120.400 -0.030 0.000 2.097 43 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 43 K C 1.946 178.550 176.600 0.007 0.000 1.049 43 K CA 0.950 57.231 56.287 -0.010 0.000 0.933 43 K CB -0.464 32.030 32.500 -0.010 0.000 0.717 43 K HN 0.323 nan 8.250 nan 0.000 0.442 44 I N 0.063 120.641 120.570 0.014 0.000 2.179 44 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 44 I C 2.221 178.348 176.117 0.016 0.000 1.088 44 I CA 1.204 62.520 61.300 0.026 0.000 1.357 44 I CB -0.328 37.701 38.000 0.048 0.000 1.051 44 I HN 0.026 nan 8.210 nan 0.000 0.409 45 V N 0.610 120.529 119.914 0.009 0.000 2.427 45 V HA -0.268 3.852 4.120 -0.001 0.000 0.248 45 V C 2.014 178.111 176.094 0.005 0.000 1.051 45 V CA 1.771 64.073 62.300 0.004 0.000 1.048 45 V CB -0.709 31.114 31.823 0.001 0.000 0.666 45 V HN 0.394 nan 8.190 nan 0.000 0.456 46 D N 0.282 120.685 120.400 0.005 0.000 2.158 46 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 46 D C 2.148 178.453 176.300 0.008 0.000 0.995 46 D CA 1.190 55.193 54.000 0.006 0.000 0.846 46 D CB -0.181 40.622 40.800 0.004 0.000 0.941 46 D HN 0.298 nan 8.370 nan 0.000 0.456 47 K N 0.140 120.546 120.400 0.010 0.000 2.365 47 K HA 0.070 4.390 4.320 -0.001 0.000 0.199 47 K C 1.964 178.569 176.600 0.009 0.000 1.045 47 K CA 0.092 56.386 56.287 0.012 0.000 0.962 47 K CB -0.216 32.294 32.500 0.016 0.000 0.759 47 K HN 0.215 nan 8.250 nan 0.000 0.469 48 L N 0.593 121.820 121.223 0.007 0.000 2.291 48 L HA -0.027 4.312 4.340 -0.001 0.000 0.214 48 L C -0.025 176.848 176.870 0.006 0.000 1.120 48 L CA 0.376 55.219 54.840 0.004 0.000 0.799 48 L CB -0.555 41.505 42.059 0.002 0.000 0.925 48 L HN 0.295 nan 8.230 nan 0.000 0.446 49 E N 0.788 120.992 120.200 0.007 0.000 2.297 49 E HA -0.210 4.139 4.350 -0.001 0.000 0.228 49 E C -0.266 176.339 176.600 0.008 0.000 1.213 49 E CA -0.028 56.376 56.400 0.008 0.000 0.712 49 E CB -1.793 27.912 29.700 0.007 0.000 1.202 49 E HN 0.447 nan 8.360 nan 0.000 0.376 50 L N 0.270 121.498 121.223 0.009 0.000 2.467 50 L HA 0.071 4.411 4.340 -0.001 0.000 0.270 50 L C 2.021 178.898 176.870 0.013 0.000 1.205 50 L CA 1.067 55.914 54.840 0.012 0.000 0.828 50 L CB 0.279 42.346 42.059 0.012 0.000 1.101 50 L HN 0.279 nan 8.230 nan 0.000 0.479 51 T N -4.251 110.313 114.554 0.015 0.000 3.054 51 T HA 0.055 4.405 4.350 -0.001 0.000 0.255 51 T C 0.213 174.923 174.700 0.018 0.000 1.035 51 T CA -0.354 61.755 62.100 0.015 0.000 0.941 51 T CB 0.030 68.906 68.868 0.013 0.000 1.026 51 T HN 0.476 nan 8.240 nan 0.000 0.533 52 D N 2.479 122.892 120.400 0.023 0.000 2.427 52 D HA 0.218 4.858 4.640 -0.001 0.000 0.226 52 D C 1.445 177.757 176.300 0.021 0.000 1.076 52 D CA -0.128 53.888 54.000 0.027 0.000 0.849 52 D CB 1.930 42.757 40.800 0.043 0.000 1.052 52 D HN 0.233 nan 8.370 nan 0.000 0.515 53 T N 0.312 114.877 114.554 0.018 0.000 2.951 53 T HA -0.090 4.259 4.350 -0.001 0.000 0.268 53 T C 1.916 176.620 174.700 0.007 0.000 1.073 53 T CA 0.808 62.917 62.100 0.015 0.000 1.134 53 T CB -0.169 68.713 68.868 0.022 0.000 0.884 53 T HN 0.178 nan 8.240 nan 0.000 0.479 54 V N 2.193 122.112 119.914 0.008 0.000 2.307 54 V HA -0.020 4.099 4.120 -0.001 0.000 0.245 54 V C 3.284 179.352 176.094 -0.043 0.000 1.045 54 V CA 1.490 63.788 62.300 -0.005 0.000 1.024 54 V CB -1.474 30.359 31.823 0.016 0.000 0.651 54 V HN 0.658 nan 8.190 nan 0.000 0.449 55 A N 0.263 123.075 122.820 -0.015 0.000 1.908 55 A HA -0.196 4.124 4.320 -0.001 0.000 0.218 55 A C 2.447 179.936 177.584 -0.158 0.000 1.181 55 A CA 2.338 54.329 52.037 -0.077 0.000 0.627 55 A CB -0.876 18.177 19.000 0.090 0.000 0.818 55 A HN 0.589 nan 8.150 nan 0.000 0.445 56 A N -0.283 122.500 122.820 -0.062 0.000 1.908 56 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 56 A C 2.236 179.798 177.584 -0.036 0.000 1.181 56 A CA 1.762 53.774 52.037 -0.042 0.000 0.627 56 A CB -0.487 18.511 19.000 -0.005 0.000 0.818 56 A HN 0.571 nan 8.150 nan 0.000 0.445 57 R N -0.412 120.069 120.500 -0.031 0.000 2.083 57 R HA -0.119 4.221 4.340 -0.001 0.000 0.237 57 R C 2.165 178.456 176.300 -0.015 0.000 1.137 57 R CA 1.479 57.586 56.100 0.011 0.000 0.951 57 R CB -0.288 29.978 30.300 -0.058 0.000 0.851 57 R HN 0.542 nan 8.270 nan 0.000 0.434 58 E N 0.320 120.403 120.200 -0.194 0.000 2.051 58 E HA -0.151 4.199 4.350 -0.001 0.000 0.192 58 E C 2.192 178.615 176.600 -0.296 0.000 0.991 58 E CA 1.196 57.393 56.400 -0.340 0.000 0.799 58 E CB -0.352 28.837 29.700 -0.851 0.000 0.748 58 E HN 0.159 nan 8.360 nan 0.000 0.449 59 V N 1.684 121.404 119.914 -0.322 0.000 2.343 59 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 59 V C 2.416 178.482 176.094 -0.047 0.000 1.051 59 V CA 2.122 64.326 62.300 -0.159 0.000 1.036 59 V CB -1.007 30.745 31.823 -0.118 0.000 0.654 59 V HN 0.279 nan 8.190 nan 0.000 0.451 60 T N -0.079 114.468 114.554 -0.011 0.000 2.665 60 T HA -0.244 4.106 4.350 -0.001 0.000 0.268 60 T C 1.947 176.643 174.700 -0.007 0.000 1.035 60 T CA 2.307 64.414 62.100 0.010 0.000 1.151 60 T CB -0.496 68.418 68.868 0.076 0.000 0.862 60 T HN 0.585 nan 8.240 nan 0.000 0.438 61 T N 1.962 116.565 114.554 0.082 0.000 2.746 61 T HA 0.028 4.378 4.350 -0.001 0.000 0.267 61 T C 2.013 176.747 174.700 0.058 0.000 1.039 61 T CA 0.943 63.099 62.100 0.093 0.000 1.142 61 T CB -0.441 68.537 68.868 0.182 0.000 0.866 61 T HN 0.318 nan 8.240 nan 0.000 0.444 62 I N 0.538 121.146 120.570 0.063 0.000 2.179 62 I HA -0.144 4.025 4.170 -0.001 0.000 0.242 62 I C 2.238 178.477 176.117 0.203 0.000 1.088 62 I CA 1.340 62.715 61.300 0.125 0.000 1.357 62 I CB -0.379 37.677 38.000 0.093 0.000 1.051 62 I HN 0.209 nan 8.210 nan 0.000 0.409 63 I N 0.531 121.199 120.570 0.163 0.000 2.202 63 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 63 I C 2.792 178.893 176.117 -0.026 0.000 1.091 63 I CA 1.343 62.732 61.300 0.149 0.000 1.368 63 I CB -0.518 37.560 38.000 0.130 0.000 1.058 63 I HN 0.177 nan 8.210 nan 0.000 0.410 64 A N 1.002 123.764 122.820 -0.097 0.000 1.908 64 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 64 A C 2.050 179.298 177.584 -0.561 0.000 1.181 64 A CA 2.078 53.891 52.037 -0.374 0.000 0.627 64 A CB -0.724 18.007 19.000 -0.448 0.000 0.818 64 A HN 0.414 nan 8.150 nan 0.000 0.445 65 N N -0.678 117.916 118.700 -0.177 0.000 2.223 65 N HA -0.144 4.596 4.740 -0.001 0.000 0.185 65 N C 1.807 177.306 175.510 -0.019 0.000 1.016 65 N CA 1.453 54.530 53.050 0.045 0.000 0.863 65 N CB -0.393 38.173 38.487 0.131 0.000 0.983 65 N HN 0.487 nan 8.380 nan 0.000 0.429 66 R N 0.211 120.612 120.500 -0.166 0.000 2.073 66 R HA -0.007 4.333 4.340 -0.001 0.000 0.229 66 R C 1.697 177.808 176.300 -0.315 0.000 1.120 66 R CA 1.192 57.070 56.100 -0.370 0.000 0.967 66 R CB -0.973 28.769 30.300 -0.929 0.000 0.862 66 R HN 0.211 nan 8.270 nan 0.000 0.436 67 Y N -0.297 119.823 120.300 -0.300 0.000 2.114 67 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 67 Y C 1.984 177.880 175.900 -0.007 0.000 1.165 67 Y CA 1.904 59.880 58.100 -0.206 0.000 1.148 67 Y CB -0.523 37.745 38.460 -0.320 0.000 0.972 67 Y HN 0.008 nan 8.280 nan 0.000 0.504 68 F N -0.147 119.901 119.950 0.164 0.000 2.134 68 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 68 F C 2.333 178.202 175.800 0.114 0.000 1.097 68 F CA 1.404 59.505 58.000 0.168 0.000 1.264 68 F CB -1.025 38.041 39.000 0.109 0.000 1.001 68 F HN -0.070 nan 8.300 nan 0.000 0.479 69 K N 0.908 121.445 120.400 0.228 0.000 2.057 69 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 69 K C 1.982 178.615 176.600 0.055 0.000 1.050 69 K CA 1.215 57.563 56.287 0.103 0.000 0.935 69 K CB -0.738 31.778 32.500 0.027 0.000 0.715 69 K HN 0.245 nan 8.250 nan 0.000 0.439 70 L N 0.622 121.873 121.223 0.046 0.000 2.012 70 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 70 L C 2.293 179.285 176.870 0.204 0.000 1.073 70 L CA 1.831 56.714 54.840 0.071 0.000 0.748 70 L CB -0.780 41.350 42.059 0.119 0.000 0.891 70 L HN 0.365 nan 8.230 nan 0.000 0.431 71 N N 0.151 119.018 118.700 0.278 0.000 2.061 71 N HA -0.253 4.486 4.740 -0.001 0.000 0.193 71 N C 1.482 177.096 175.510 0.173 0.000 1.030 71 N CA 2.023 55.241 53.050 0.280 0.000 0.856 71 N CB -0.045 38.642 38.487 0.333 0.000 1.023 71 N HN 0.226 nan 8.380 nan 0.000 0.424 72 D N -0.006 120.469 120.400 0.125 0.000 2.117 72 D HA -0.113 4.526 4.640 -0.001 0.000 0.197 72 D C 2.011 178.311 176.300 0.000 0.000 0.987 72 D CA 0.853 54.887 54.000 0.056 0.000 0.829 72 D CB -0.296 40.533 40.800 0.049 0.000 0.961 72 D HN 0.454 nan 8.370 nan 0.000 0.460 73 I N 0.019 120.549 120.570 -0.067 0.000 2.163 73 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 73 I C 2.075 178.048 176.117 -0.240 0.000 1.085 73 I CA 1.120 62.298 61.300 -0.202 0.000 1.347 73 I CB -0.236 37.561 38.000 -0.338 0.000 1.044 73 I HN 0.004 nan 8.210 nan 0.000 0.408 74 Y N 0.844 121.161 120.300 0.028 0.000 2.314 74 Y HA -0.152 4.398 4.550 -0.001 0.000 0.293 74 Y C 2.503 178.411 175.900 0.013 0.000 1.129 74 Y CA 0.923 59.037 58.100 0.023 0.000 1.201 74 Y CB -0.491 37.988 38.460 0.031 0.000 0.999 74 Y HN 0.185 nan 8.280 nan 0.000 0.541 75 E N -0.670 119.602 120.200 0.121 0.000 2.077 75 E HA -0.167 4.183 4.350 -0.001 0.000 0.193 75 E C 2.021 178.643 176.600 0.036 0.000 0.989 75 E CA 1.734 58.172 56.400 0.063 0.000 0.800 75 E CB -0.199 29.520 29.700 0.032 0.000 0.746 75 E HN 0.378 nan 8.360 nan 0.000 0.452 76 T N 0.906 115.470 114.554 0.015 0.000 2.746 76 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 76 T C 1.808 176.514 174.700 0.009 0.000 1.039 76 T CA 0.937 63.038 62.100 0.002 0.000 1.142 76 T CB -0.091 68.766 68.868 -0.018 0.000 0.866 76 T HN 0.050 nan 8.240 nan 0.000 0.444 77 R N 1.359 121.868 120.500 0.015 0.000 2.073 77 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 77 R C 1.672 178.000 176.300 0.048 0.000 1.134 77 R CA 1.718 57.838 56.100 0.033 0.000 0.952 77 R CB -0.762 29.574 30.300 0.061 0.000 0.850 77 R HN 0.318 nan 8.270 nan 0.000 0.433 78 D N 0.412 120.851 120.400 0.065 0.000 2.144 78 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 78 D C 1.733 178.050 176.300 0.029 0.000 0.984 78 D CA 1.516 55.546 54.000 0.050 0.000 0.834 78 D CB -0.252 40.579 40.800 0.053 0.000 0.955 78 D HN 0.342 nan 8.370 nan 0.000 0.465 79 A N 1.011 123.844 122.820 0.023 0.000 1.933 79 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 79 A C 2.060 179.650 177.584 0.011 0.000 1.175 79 A CA 1.458 53.502 52.037 0.013 0.000 0.628 79 A CB -0.343 18.662 19.000 0.009 0.000 0.814 79 A HN 0.157 nan 8.150 nan 0.000 0.444 80 K N -0.526 119.882 120.400 0.012 0.000 2.057 80 K HA -0.048 4.272 4.320 -0.001 0.000 0.206 80 K C 1.824 178.430 176.600 0.011 0.000 1.050 80 K CA 1.383 57.676 56.287 0.010 0.000 0.935 80 K CB -0.311 32.195 32.500 0.009 0.000 0.715 80 K HN 0.300 nan 8.250 nan 0.000 0.439 81 V N 1.838 121.761 119.914 0.016 0.000 2.427 81 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 81 V C 2.328 178.429 176.094 0.011 0.000 1.051 81 V CA 1.573 63.882 62.300 0.015 0.000 1.048 81 V CB -0.368 31.467 31.823 0.021 0.000 0.666 81 V HN 0.316 nan 8.190 nan 0.000 0.456 82 K N 0.170 120.577 120.400 0.011 0.000 2.032 82 K HA -0.217 4.102 4.320 -0.001 0.000 0.209 82 K C 2.219 178.822 176.600 0.005 0.000 1.048 82 K CA 1.866 58.158 56.287 0.008 0.000 0.927 82 K CB -0.275 32.229 32.500 0.007 0.000 0.712 82 K HN 0.418 nan 8.250 nan 0.000 0.441 83 L N 0.458 121.685 121.223 0.005 0.000 2.083 83 L HA -0.152 4.188 4.340 -0.001 0.000 0.209 83 L C 2.268 179.140 176.870 0.003 0.000 1.083 83 L CA 1.662 56.505 54.840 0.004 0.000 0.752 83 L CB -0.332 41.729 42.059 0.004 0.000 0.899 83 L HN 0.285 nan 8.230 nan 0.000 0.433 84 A N -0.217 122.605 122.820 0.004 0.000 1.898 84 A HA -0.221 4.099 4.320 -0.001 0.000 0.216 84 A C 2.284 179.870 177.584 0.003 0.000 1.181 84 A CA 1.848 53.887 52.037 0.003 0.000 0.620 84 A CB -0.441 18.562 19.000 0.004 0.000 0.819 84 A HN 0.461 nan 8.150 nan 0.000 0.442 85 K N 0.046 120.448 120.400 0.003 0.000 2.103 85 K HA -0.186 4.134 4.320 -0.001 0.000 0.207 85 K C 1.879 178.480 176.600 0.002 0.000 1.048 85 K CA 1.602 57.891 56.287 0.003 0.000 0.930 85 K CB -0.173 32.328 32.500 0.003 0.000 0.716 85 K HN 0.851 nan 8.250 nan 0.000 0.444 86 E N 0.056 120.257 120.200 0.002 0.000 2.435 86 E HA -0.072 4.277 4.350 -0.001 0.000 0.195 86 E C 1.218 177.818 176.600 0.001 0.000 1.029 86 E CA 1.357 57.757 56.400 0.001 0.000 0.865 86 E CB 0.159 29.860 29.700 0.001 0.000 0.833 86 E HN 0.287 nan 8.360 nan 0.000 0.510 87 T N -1.686 112.869 114.554 0.001 0.000 2.959 87 T HA 0.331 4.681 4.350 -0.001 0.000 0.254 87 T C 0.607 175.308 174.700 0.001 0.000 1.003 87 T CA -0.368 61.732 62.100 0.001 0.000 0.950 87 T CB 0.102 68.970 68.868 0.001 0.000 1.090 87 T HN -0.007 nan 8.240 nan 0.000 0.503 88 L N 0.311 121.534 121.223 0.001 0.000 2.327 88 L HA 0.798 5.138 4.340 -0.001 0.000 0.258 88 L C -0.600 176.270 176.870 -0.000 0.000 1.024 88 L CA -0.939 53.901 54.840 0.000 0.000 0.825 88 L CB 2.499 44.559 42.059 0.000 0.000 1.386 88 L HN 0.043 nan 8.230 nan 0.000 0.417 89 T N -0.724 113.829 114.554 -0.000 0.000 2.841 89 T HA 0.694 5.044 4.350 -0.001 0.000 0.296 89 T C 0.090 174.789 174.700 -0.001 0.000 1.166 89 T CA 0.598 62.698 62.100 -0.001 0.000 1.007 89 T CB 1.642 70.510 68.868 -0.001 0.000 1.253 89 T HN 1.088 nan 8.240 nan 0.000 0.511 90 G N 2.666 111.465 108.800 -0.002 0.000 2.574 90 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.286 90 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.286 90 G C 0.558 175.456 174.900 -0.003 0.000 1.212 90 G CA 0.930 46.029 45.100 -0.002 0.000 0.979 90 G HN 0.743 nan 8.290 nan 0.000 0.557 91 D N 0.699 121.097 120.400 -0.003 0.000 2.117 91 D HA 0.047 4.687 4.640 -0.001 0.000 0.197 91 D C 2.836 179.134 176.300 -0.003 0.000 0.987 91 D CA 2.257 56.255 54.000 -0.003 0.000 0.829 91 D CB -0.830 39.968 40.800 -0.004 0.000 0.961 91 D HN 0.801 nan 8.370 nan 0.000 0.460 92 A N 1.111 123.930 122.820 -0.002 0.000 1.908 92 A HA -0.249 4.070 4.320 -0.001 0.000 0.218 92 A C 2.107 179.690 177.584 -0.001 0.000 1.181 92 A CA 1.955 53.991 52.037 -0.002 0.000 0.627 92 A CB -0.521 18.478 19.000 -0.001 0.000 0.818 92 A HN 0.184 nan 8.150 nan 0.000 0.445 93 K N -1.082 119.317 120.400 -0.001 0.000 2.026 93 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 93 K C 2.240 178.840 176.600 -0.001 0.000 1.048 93 K CA 1.488 57.775 56.287 -0.000 0.000 0.929 93 K CB -0.169 32.331 32.500 -0.000 0.000 0.713 93 K HN 0.391 nan 8.250 nan 0.000 0.439 94 Q N 0.650 120.449 119.800 -0.002 0.000 2.124 94 Q HA -0.161 4.178 4.340 -0.001 0.000 0.202 94 Q C 1.934 177.932 176.000 -0.003 0.000 0.977 94 Q CA 1.246 57.047 55.803 -0.003 0.000 0.850 94 Q CB -0.111 28.625 28.738 -0.005 0.000 0.901 94 Q HN 0.372 nan 8.270 nan 0.000 0.429 95 E N 0.474 120.672 120.200 -0.003 0.000 2.110 95 E HA -0.092 4.257 4.350 -0.001 0.000 0.193 95 E C 1.870 178.469 176.600 -0.002 0.000 0.988 95 E CA 1.097 57.495 56.400 -0.003 0.000 0.804 95 E CB -0.176 29.522 29.700 -0.003 0.000 0.745 95 E HN 0.323 nan 8.360 nan 0.000 0.458 96 A N 0.883 123.703 122.820 -0.001 0.000 1.930 96 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 96 A C 2.593 180.178 177.584 0.003 0.000 1.175 96 A CA 1.216 53.253 52.037 0.001 0.000 0.627 96 A CB -0.514 18.487 19.000 0.002 0.000 0.815 96 A HN 0.129 nan 8.150 nan 0.000 0.443 97 V N 0.338 120.254 119.914 0.003 0.000 2.307 97 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 97 V C 2.524 178.620 176.094 0.004 0.000 1.045 97 V CA 2.319 64.622 62.300 0.005 0.000 1.024 97 V CB -0.652 31.174 31.823 0.004 0.000 0.651 97 V HN 0.707 nan 8.190 nan 0.000 0.449 98 K N 0.476 120.876 120.400 -0.001 0.000 2.063 98 K HA -0.218 4.102 4.320 -0.001 0.000 0.208 98 K C 2.150 178.748 176.600 -0.003 0.000 1.048 98 K CA 1.784 58.069 56.287 -0.004 0.000 0.928 98 K CB -0.343 32.152 32.500 -0.008 0.000 0.713 98 K HN 0.423 nan 8.250 nan 0.000 0.442 99 A N 0.867 123.686 122.820 -0.002 0.000 1.930 99 A HA -0.048 4.272 4.320 -0.001 0.000 0.217 99 A C 2.304 179.888 177.584 -0.000 0.000 1.175 99 A CA 1.703 53.739 52.037 -0.002 0.000 0.627 99 A CB -0.700 18.299 19.000 -0.001 0.000 0.815 99 A HN 0.498 nan 8.150 nan 0.000 0.443 100 A N -0.303 122.519 122.820 0.003 0.000 1.933 100 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 100 A C 2.002 179.591 177.584 0.008 0.000 1.175 100 A CA 1.797 53.838 52.037 0.006 0.000 0.628 100 A CB -0.489 18.518 19.000 0.013 0.000 0.814 100 A HN 0.669 nan 8.150 nan 0.000 0.444 101 E N -0.154 120.052 120.200 0.011 0.000 2.106 101 E HA -0.083 4.267 4.350 -0.001 0.000 0.192 101 E C 2.082 178.685 176.600 0.004 0.000 0.984 101 E CA 0.985 57.395 56.400 0.016 0.000 0.806 101 E CB -0.249 29.458 29.700 0.013 0.000 0.750 101 E HN 0.535 nan 8.360 nan 0.000 0.458 102 A N 1.195 124.013 122.820 -0.003 0.000 1.902 102 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 102 A C 2.048 179.628 177.584 -0.006 0.000 1.181 102 A CA 1.379 53.411 52.037 -0.009 0.000 0.623 102 A CB -0.438 18.555 19.000 -0.012 0.000 0.818 102 A HN 0.228 nan 8.150 nan 0.000 0.443 103 E N -0.162 120.035 120.200 -0.006 0.000 2.110 103 E HA -0.187 4.163 4.350 -0.001 0.000 0.193 103 E C 2.013 178.601 176.600 -0.019 0.000 0.988 103 E CA 1.073 57.469 56.400 -0.007 0.000 0.804 103 E CB -0.214 29.482 29.700 -0.007 0.000 0.745 103 E HN 0.558 nan 8.360 nan 0.000 0.458 104 K N 1.298 121.681 120.400 -0.029 0.000 2.026 104 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 104 K C 1.396 177.966 176.600 -0.050 0.000 1.048 104 K CA 1.372 57.617 56.287 -0.071 0.000 0.929 104 K CB -0.096 32.370 32.500 -0.058 0.000 0.713 104 K HN -0.040 nan 8.250 nan 0.000 0.439 105 D N 0.557 120.954 120.400 -0.005 0.000 2.144 105 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 105 D C 1.771 178.099 176.300 0.047 0.000 0.984 105 D CA 1.254 55.270 54.000 0.027 0.000 0.834 105 D CB -0.140 40.674 40.800 0.024 0.000 0.955 105 D HN 0.336 nan 8.370 nan 0.000 0.465 106 A N 1.067 123.907 122.820 0.032 0.000 1.908 106 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 106 A C 2.321 179.960 177.584 0.091 0.000 1.181 106 A CA 2.291 54.371 52.037 0.072 0.000 0.627 106 A CB -0.716 18.310 19.000 0.043 0.000 0.818 106 A HN 0.241 nan 8.150 nan 0.000 0.445 107 A N -0.332 122.502 122.820 0.023 0.000 1.930 107 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 107 A C 2.164 179.737 177.584 -0.017 0.000 1.175 107 A CA 1.405 53.437 52.037 -0.008 0.000 0.627 107 A CB -0.575 18.390 19.000 -0.059 0.000 0.815 107 A HN 0.479 nan 8.150 nan 0.000 0.443 108 L N -2.147 119.066 121.223 -0.016 0.000 2.017 108 L HA -0.210 4.130 4.340 -0.001 0.000 0.208 108 L C 2.609 179.485 176.870 0.009 0.000 1.073 108 L CA 1.914 56.751 54.840 -0.006 0.000 0.745 108 L CB -0.767 41.310 42.059 0.030 0.000 0.894 108 L HN 0.562 nan 8.230 nan 0.000 0.432 109 Y N 1.210 121.461 120.300 -0.082 0.000 2.128 109 Y HA -0.259 4.291 4.550 -0.001 0.000 0.284 109 Y C 2.748 178.595 175.900 -0.089 0.000 1.154 109 Y CA 1.564 59.599 58.100 -0.109 0.000 1.149 109 Y CB -0.229 38.229 38.460 -0.004 0.000 0.976 109 Y HN -0.025 nan 8.280 nan 0.000 0.505 110 R N -1.017 119.480 120.500 -0.005 0.000 2.152 110 R HA -0.098 4.242 4.340 -0.001 0.000 0.232 110 R C 1.939 178.182 176.300 -0.095 0.000 1.117 110 R CA 1.785 57.854 56.100 -0.052 0.000 0.981 110 R CB -0.396 29.927 30.300 0.040 0.000 0.870 110 R HN 0.521 nan 8.270 nan 0.000 0.451 111 T N -4.150 110.339 114.554 -0.108 0.000 3.023 111 T HA 0.040 4.390 4.350 -0.001 0.000 0.253 111 T C 1.387 175.994 174.700 -0.155 0.000 1.038 111 T CA 0.035 62.076 62.100 -0.098 0.000 0.962 111 T CB 0.041 68.863 68.868 -0.077 0.000 1.018 111 T HN 0.250 nan 8.240 nan 0.000 0.521 112 H N 0.551 119.357 119.070 -0.439 0.000 2.357 112 H HA 0.115 4.670 4.556 -0.001 0.000 0.301 112 H C 1.175 176.241 175.328 -0.437 0.000 1.082 112 H CA 1.693 57.422 56.048 -0.532 0.000 1.342 112 H CB -0.287 28.946 29.762 -0.882 0.000 1.389 112 H HN 0.393 nan 8.280 nan 0.000 0.511 113 F N -0.182 119.806 119.950 0.065 0.000 2.456 113 F HA 0.172 4.699 4.527 -0.000 0.000 0.298 113 F C 2.575 178.372 175.800 -0.005 0.000 1.104 113 F CA 0.678 58.691 58.000 0.020 0.000 1.435 113 F CB -0.810 38.174 39.000 -0.027 0.000 1.078 113 F HN 0.269 nan 8.300 nan 0.000 0.546 114 A N -0.229 122.653 122.820 0.103 0.000 2.015 114 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 114 A C 2.057 179.698 177.584 0.094 0.000 1.163 114 A CA 0.956 53.042 52.037 0.083 0.000 0.646 114 A CB -1.175 17.862 19.000 0.061 0.000 0.806 114 A HN 0.341 nan 8.150 nan 0.000 0.448 115 F N 1.809 121.699 119.950 -0.100 0.000 2.060 115 F HA -0.035 4.492 4.527 -0.000 0.000 0.295 115 F C -0.618 175.130 175.800 -0.086 0.000 1.120 115 F CA 1.612 59.538 58.000 -0.124 0.000 1.205 115 F CB -0.914 37.950 39.000 -0.227 0.000 0.986 115 F HN 0.171 nan 8.300 nan 0.000 0.470 116 P HA -0.056 nan 4.420 nan 0.000 0.222 116 P C 1.459 178.669 177.300 -0.149 0.000 1.153 116 P CA 1.918 64.857 63.100 -0.268 0.000 0.798 116 P CB -0.384 31.245 31.700 -0.119 0.000 0.796 117 A N 1.107 123.892 122.820 -0.059 0.000 1.865 117 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 117 A C 2.040 179.591 177.584 -0.055 0.000 1.191 117 A CA 2.304 54.318 52.037 -0.038 0.000 0.623 117 A CB -1.442 17.562 19.000 0.005 0.000 0.826 117 A HN 0.081 nan 8.150 nan 0.000 0.444 118 D N -0.062 120.313 120.400 -0.042 0.000 2.117 118 D HA -0.095 4.545 4.640 -0.001 0.000 0.197 118 D C 1.941 178.242 176.300 0.001 0.000 0.987 118 D CA 0.990 54.990 54.000 0.000 0.000 0.829 118 D CB -0.401 40.430 40.800 0.052 0.000 0.961 118 D HN 0.450 nan 8.370 nan 0.000 0.460 119 L N 1.023 122.169 121.223 -0.127 0.000 2.131 119 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 119 L C 2.400 179.247 176.870 -0.038 0.000 1.092 119 L CA 1.261 56.035 54.840 -0.109 0.000 0.759 119 L CB -0.521 41.333 42.059 -0.341 0.000 0.903 119 L HN 0.075 nan 8.230 nan 0.000 0.435 120 S N -0.110 115.534 115.700 -0.093 0.000 2.507 120 S HA -0.080 4.390 4.470 -0.001 0.000 0.235 120 S C 1.785 176.302 174.600 -0.139 0.000 0.988 120 S CA 0.558 58.701 58.200 -0.095 0.000 0.944 120 S CB -0.512 62.635 63.200 -0.089 0.000 0.762 120 S HN 0.435 nan 8.310 nan 0.000 0.526 121 L N -1.255 119.832 121.223 -0.226 0.000 2.291 121 L HA 0.061 4.400 4.340 -0.001 0.000 0.214 121 L C 1.728 178.190 176.870 -0.681 0.000 1.120 121 L CA 1.029 55.582 54.840 -0.479 0.000 0.799 121 L CB -0.542 41.125 42.059 -0.653 0.000 0.925 121 L HN 0.340 nan 8.230 nan 0.000 0.446 122 Y N -1.403 118.869 120.300 -0.046 0.000 2.467 122 Y HA 0.381 4.931 4.550 -0.000 0.000 0.259 122 Y C 0.676 176.550 175.900 -0.043 0.000 1.084 122 Y CA -0.485 57.592 58.100 -0.038 0.000 1.275 122 Y CB 0.559 38.999 38.460 -0.034 0.000 1.208 122 Y HN -0.129 nan 8.280 nan 0.000 0.511 123 L N 1.086 122.346 121.223 0.062 0.000 2.370 123 L HA 0.389 4.729 4.340 -0.001 0.000 0.266 123 L C -0.834 176.023 176.870 -0.022 0.000 1.002 123 L CA -1.279 53.572 54.840 0.018 0.000 0.818 123 L CB 1.844 43.901 42.059 -0.004 0.000 1.325 123 L HN 0.062 nan 8.230 nan 0.000 0.418 124 D N 1.071 121.458 120.400 -0.022 0.000 2.433 124 D HA 0.297 4.937 4.640 -0.001 0.000 0.255 124 D C 0.928 177.206 176.300 -0.037 0.000 1.226 124 D CA -0.146 53.836 54.000 -0.031 0.000 1.015 124 D CB 0.983 41.769 40.800 -0.024 0.000 1.091 124 D HN 0.524 nan 8.370 nan 0.000 0.527 125 A N -0.039 122.759 122.820 -0.037 0.000 1.908 125 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 125 A C 2.011 179.573 177.584 -0.036 0.000 1.181 125 A CA 2.229 54.242 52.037 -0.039 0.000 0.627 125 A CB -0.948 18.031 19.000 -0.035 0.000 0.818 125 A HN 0.693 nan 8.150 nan 0.000 0.445 126 K N -0.517 119.865 120.400 -0.030 0.000 2.063 126 K HA -0.225 4.095 4.320 -0.001 0.000 0.208 126 K C 2.236 178.821 176.600 -0.026 0.000 1.048 126 K CA 1.818 58.089 56.287 -0.027 0.000 0.928 126 K CB -0.214 32.273 32.500 -0.022 0.000 0.713 126 K HN 0.652 nan 8.250 nan 0.000 0.442 127 Q N 0.191 119.976 119.800 -0.026 0.000 2.119 127 Q HA -0.112 4.228 4.340 -0.001 0.000 0.201 127 Q C 2.155 178.131 176.000 -0.039 0.000 0.972 127 Q CA 1.517 57.305 55.803 -0.025 0.000 0.847 127 Q CB -0.053 28.674 28.738 -0.018 0.000 0.903 127 Q HN 0.383 nan 8.270 nan 0.000 0.433 128 I N 0.999 121.536 120.570 -0.055 0.000 2.226 128 I HA -0.273 3.897 4.170 -0.001 0.000 0.245 128 I C 1.535 177.615 176.117 -0.061 0.000 1.100 128 I CA 1.007 62.255 61.300 -0.086 0.000 1.374 128 I CB -0.237 37.699 38.000 -0.106 0.000 1.057 128 I HN 0.143 nan 8.210 nan 0.000 0.413 129 D N 1.125 121.501 120.400 -0.041 0.000 2.149 129 D HA -0.170 4.469 4.640 -0.001 0.000 0.198 129 D C 2.241 178.532 176.300 -0.015 0.000 0.990 129 D CA 1.566 55.552 54.000 -0.025 0.000 0.839 129 D CB -0.189 40.597 40.800 -0.024 0.000 0.948 129 D HN 0.359 nan 8.370 nan 0.000 0.460 130 A N 0.432 123.242 122.820 -0.017 0.000 1.933 130 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 130 A C 2.511 180.092 177.584 -0.004 0.000 1.175 130 A CA 1.075 53.108 52.037 -0.008 0.000 0.628 130 A CB -0.643 18.353 19.000 -0.007 0.000 0.814 130 A HN 0.149 nan 8.150 nan 0.000 0.444 131 V N 0.316 120.221 119.914 -0.014 0.000 2.295 131 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 131 V C 2.440 178.544 176.094 0.017 0.000 1.049 131 V CA 2.402 64.701 62.300 -0.001 0.000 1.024 131 V CB -0.719 31.085 31.823 -0.031 0.000 0.648 131 V HN 0.570 nan 8.190 nan 0.000 0.447 132 K N -0.197 120.211 120.400 0.013 0.000 2.074 132 K HA -0.225 4.094 4.320 -0.001 0.000 0.209 132 K C 1.923 178.531 176.600 0.014 0.000 1.048 132 K CA 1.831 58.132 56.287 0.023 0.000 0.926 132 K CB -0.373 32.140 32.500 0.022 0.000 0.713 132 K HN 0.466 nan 8.250 nan 0.000 0.444 133 D N 0.532 120.940 120.400 0.014 0.000 2.117 133 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 133 D C 1.287 177.580 176.300 -0.011 0.000 0.987 133 D CA 0.948 54.956 54.000 0.012 0.000 0.829 133 D CB -0.591 40.217 40.800 0.012 0.000 0.961 133 D HN 0.242 nan 8.370 nan 0.000 0.460 137 Y N 0.565 120.902 120.300 0.061 0.000 4.409 137 Y HA -0.122 4.428 4.550 -0.001 0.000 0.228 137 Y C 1.661 177.560 175.900 -0.000 0.000 1.108 137 Y CA 0.865 58.989 58.100 0.041 0.000 1.955 137 Y CB -2.497 36.006 38.460 0.073 0.000 1.615 137 Y HN 1.390 nan 8.280 nan 0.000 0.665 138 G N -1.075 107.751 108.800 0.044 0.000 2.296 138 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.282 138 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.282 138 G C 0.938 175.803 174.900 -0.057 0.000 1.014 138 G CA 0.472 45.577 45.100 0.009 0.000 0.812 138 G HN 0.676 nan 8.290 nan 0.000 0.508 139 V N -0.625 119.166 119.914 -0.204 0.000 2.490 139 V HA -0.139 3.981 4.120 -0.001 0.000 0.250 139 V C 2.380 178.250 176.094 -0.373 0.000 1.061 139 V CA 1.509 63.553 62.300 -0.427 0.000 1.064 139 V CB -0.430 30.751 31.823 -1.071 0.000 0.670 139 V HN 0.434 nan 8.190 nan 0.000 0.461 143 T N -0.005 114.587 114.554 0.063 0.000 2.812 143 T HA -0.119 4.230 4.350 -0.001 0.000 0.264 143 T C 1.531 176.285 174.700 0.089 0.000 1.042 143 T CA 2.295 64.442 62.100 0.078 0.000 1.140 143 T CB -0.151 68.760 68.868 0.071 0.000 0.870 143 T HN 0.517 nan 8.240 nan 0.000 0.445 144 Y N 2.186 122.496 120.300 0.018 0.000 2.145 144 Y HA -0.107 4.443 4.550 -0.001 0.000 0.286 144 Y C 2.292 178.189 175.900 -0.006 0.000 1.145 144 Y CA 1.365 59.471 58.100 0.010 0.000 1.148 144 Y CB -0.129 38.338 38.460 0.013 0.000 0.981 144 Y HN 0.019 nan 8.280 nan 0.000 0.507 145 K N -0.157 120.307 120.400 0.106 0.000 2.057 145 K HA -0.172 4.148 4.320 -0.001 0.000 0.207 145 K C 2.328 178.897 176.600 -0.051 0.000 1.049 145 K CA 1.141 57.443 56.287 0.026 0.000 0.931 145 K CB -0.409 32.157 32.500 0.111 0.000 0.714 145 K HN 0.415 nan 8.250 nan 0.000 0.440 146 A N 0.962 123.784 122.820 0.004 0.000 1.902 146 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 146 A C 2.226 179.615 177.584 -0.325 0.000 1.181 146 A CA 2.022 54.069 52.037 0.016 0.000 0.623 146 A CB -0.917 18.194 19.000 0.186 0.000 0.818 146 A HN 0.251 nan 8.150 nan 0.000 0.443 147 T N -0.414 113.958 114.554 -0.303 0.000 2.746 147 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 147 T C 1.831 176.242 174.700 -0.482 0.000 1.039 147 T CA 1.589 63.449 62.100 -0.400 0.000 1.142 147 T CB -0.355 68.352 68.868 -0.269 0.000 0.866 147 T HN 0.153 nan 8.240 nan 0.000 0.444 148 V N 1.152 120.780 119.914 -0.477 0.000 2.548 148 V HA -0.035 4.085 4.120 -0.001 0.000 0.249 148 V C 1.325 177.228 176.094 -0.319 0.000 1.055 148 V CA 0.834 62.891 62.300 -0.405 0.000 1.065 148 V CB -0.437 31.128 31.823 -0.430 0.000 0.681 148 V HN 0.440 nan 8.190 nan 0.000 0.462 152 P HA -0.061 nan 4.420 nan 0.000 0.229 152 P C 1.302 178.567 177.300 -0.058 0.000 1.160 152 P CA 1.205 64.245 63.100 -0.100 0.000 0.777 152 P CB 0.004 31.673 31.700 -0.051 0.000 0.814 153 T N -3.589 110.945 114.554 -0.034 0.000 3.244 153 T HA 0.236 4.585 4.350 -0.001 0.000 0.254 153 T C 0.505 175.228 174.700 0.039 0.000 1.024 153 T CA -0.328 61.781 62.100 0.015 0.000 0.920 153 T CB -1.061 67.838 68.868 0.052 0.000 1.042 153 T HN -0.094 nan 8.240 nan 0.000 0.572 154 L N 1.792 122.994 121.223 -0.034 0.000 2.506 154 L HA 0.196 4.535 4.340 -0.001 0.000 0.281 154 L C 0.760 177.656 176.870 0.042 0.000 1.228 154 L CA -0.297 54.532 54.840 -0.018 0.000 0.850 154 L CB 0.384 42.370 42.059 -0.122 0.000 1.110 154 L HN 0.097 nan 8.230 nan 0.000 0.496 155 K N 2.299 122.752 120.400 0.090 0.000 2.202 155 K HA 0.056 4.376 4.320 -0.001 0.000 0.264 155 K C 0.995 177.630 176.600 0.059 0.000 1.010 155 K CA -0.359 55.971 56.287 0.071 0.000 0.940 155 K CB 0.620 33.167 32.500 0.078 0.000 0.983 155 K HN 0.422 nan 8.250 nan 0.000 0.475 156 E N 1.759 121.987 120.200 0.047 0.000 2.130 156 E HA -0.223 4.127 4.350 -0.001 0.000 0.196 156 E C 1.485 178.113 176.600 0.045 0.000 0.998 156 E CA 1.334 57.760 56.400 0.044 0.000 0.806 156 E CB 0.175 29.894 29.700 0.032 0.000 0.738 156 E HN 0.629 nan 8.360 nan 0.000 0.459 157 E N 0.984 121.212 120.200 0.047 0.000 2.208 157 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 157 E C 1.480 178.120 176.600 0.067 0.000 0.988 157 E CA 0.859 57.284 56.400 0.041 0.000 0.828 157 E CB -0.208 29.519 29.700 0.044 0.000 0.763 157 E HN 0.367 nan 8.360 nan 0.000 0.478 158 E N 1.200 121.471 120.200 0.119 0.000 2.076 158 E HA -0.058 4.291 4.350 -0.001 0.000 0.190 158 E C 2.126 178.798 176.600 0.120 0.000 0.979 158 E CA 0.846 57.371 56.400 0.209 0.000 0.807 158 E CB 0.048 29.879 29.700 0.217 0.000 0.761 158 E HN 0.232 nan 8.360 nan 0.000 0.454 159 K N 0.809 121.263 120.400 0.091 0.000 2.063 159 K HA -0.134 4.185 4.320 -0.001 0.000 0.208 159 K C 2.239 178.924 176.600 0.141 0.000 1.048 159 K CA 1.186 57.559 56.287 0.143 0.000 0.928 159 K CB -0.182 32.416 32.500 0.163 0.000 0.713 159 K HN 0.046 nan 8.250 nan 0.000 0.442 160 A N 1.289 124.134 122.820 0.040 0.000 1.908 160 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 160 A C 2.184 179.681 177.584 -0.144 0.000 1.181 160 A CA 1.808 53.822 52.037 -0.039 0.000 0.627 160 A CB -0.521 18.450 19.000 -0.048 0.000 0.818 160 A HN 0.268 nan 8.150 nan 0.000 0.445 161 Q N 0.015 119.670 119.800 -0.242 0.000 2.079 161 Q HA 0.019 4.359 4.340 -0.001 0.000 0.200 161 Q C 0.888 176.525 176.000 -0.604 0.000 0.974 161 Q CA 0.900 56.342 55.803 -0.602 0.000 0.840 161 Q CB -0.520 27.713 28.738 -0.842 0.000 0.898 161 Q HN 0.669 nan 8.270 nan 0.000 0.430 165 W N 1.413 122.726 121.300 0.022 0.000 2.363 165 W HA 0.024 4.684 4.660 -0.000 0.000 0.296 165 W C 1.949 178.451 176.519 -0.028 0.000 1.212 165 W CA 1.380 58.763 57.345 0.063 0.000 1.260 165 W CB -0.957 28.611 29.460 0.181 0.000 1.131 165 W HN 0.347 nan 8.180 nan 0.000 0.530 166 L N -0.655 120.736 121.223 0.280 0.000 2.056 166 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 166 L C 2.268 179.223 176.870 0.142 0.000 1.078 166 L CA 0.823 55.807 54.840 0.239 0.000 0.749 166 L CB -1.257 40.953 42.059 0.251 0.000 0.901 166 L HN -0.267 nan 8.230 nan 0.000 0.433 167 V N -0.098 119.857 119.914 0.068 0.000 2.427 167 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 167 V C 2.480 178.539 176.094 -0.059 0.000 1.051 167 V CA 1.882 64.193 62.300 0.018 0.000 1.048 167 V CB -0.403 31.416 31.823 -0.006 0.000 0.666 167 V HN 0.509 nan 8.190 nan 0.000 0.456 168 E N 0.510 120.652 120.200 -0.098 0.000 2.051 168 E HA -0.242 4.107 4.350 -0.001 0.000 0.192 168 E C 2.265 178.631 176.600 -0.390 0.000 0.991 168 E CA 1.455 57.733 56.400 -0.204 0.000 0.799 168 E CB -0.263 29.386 29.700 -0.085 0.000 0.748 168 E HN 0.540 nan 8.360 nan 0.000 0.449 169 A N 1.592 124.024 122.820 -0.647 0.000 1.917 169 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 169 A C 2.233 179.513 177.584 -0.508 0.000 1.182 169 A CA 1.813 53.440 52.037 -0.684 0.000 0.633 169 A CB -0.695 18.017 19.000 -0.478 0.000 0.819 169 A HN 0.283 nan 8.150 nan 0.000 0.448 170 R N -0.769 119.567 120.500 -0.273 0.000 2.096 170 R HA -0.185 4.154 4.340 -0.001 0.000 0.235 170 R C 2.017 178.242 176.300 -0.125 0.000 1.127 170 R CA 1.726 57.749 56.100 -0.129 0.000 0.968 170 R CB -0.202 30.182 30.300 0.140 0.000 0.861 170 R HN 0.450 nan 8.270 nan 0.000 0.440 171 E N -0.222 119.883 120.200 -0.157 0.000 2.110 171 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 171 E C 1.484 177.975 176.600 -0.182 0.000 0.988 171 E CA 1.353 57.661 56.400 -0.153 0.000 0.804 171 E CB -0.173 29.357 29.700 -0.283 0.000 0.745 171 E HN 0.308 nan 8.360 nan 0.000 0.458 172 F N 0.275 120.161 119.950 -0.108 0.000 2.187 172 F HA 0.219 4.745 4.527 -0.001 0.000 0.295 172 F C 1.499 177.228 175.800 -0.118 0.000 1.091 172 F CA 0.555 58.500 58.000 -0.092 0.000 1.308 172 F CB -1.032 37.915 39.000 -0.089 0.000 1.030 172 F HN -0.073 nan 8.300 nan 0.000 0.487 176 A N 0.796 123.679 122.820 0.105 0.000 2.296 176 A HA 0.326 4.645 4.320 -0.001 0.000 0.264 176 A C 1.354 178.908 177.584 -0.051 0.000 1.097 176 A CA 0.096 52.171 52.037 0.062 0.000 0.811 176 A CB 0.722 19.728 19.000 0.011 0.000 1.072 176 A HN 0.052 nan 8.150 nan 0.000 0.495 177 E N -0.239 119.717 120.200 -0.406 0.000 2.158 177 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 177 E C 0.085 176.602 176.600 -0.138 0.000 0.982 177 E CA 1.272 57.322 56.400 -0.584 0.000 0.823 177 E CB -0.033 29.046 29.700 -1.035 0.000 0.766 177 E HN 0.822 nan 8.360 nan 0.000 0.468 178 N N -2.220 116.454 118.700 -0.042 0.000 3.339 178 N HA -0.059 4.680 4.740 -0.001 0.000 0.275 178 N C 0.312 175.917 175.510 0.157 0.000 1.514 178 N CA 0.074 53.166 53.050 0.069 0.000 0.879 178 N CB 0.527 39.029 38.487 0.026 0.000 1.557 178 N HN -0.124 nan 8.380 nan 0.000 0.524 179 S N -0.260 115.572 115.700 0.220 0.000 2.383 179 S HA -0.219 4.250 4.470 -0.001 0.000 0.227 179 S C 1.166 175.977 174.600 0.351 0.000 1.026 179 S CA 1.633 60.032 58.200 0.332 0.000 0.981 179 S CB -1.230 62.077 63.200 0.177 0.000 0.818 179 S HN 0.771 nan 8.310 nan 0.000 0.472 180 N N 2.087 120.906 118.700 0.198 0.000 2.188 180 N HA -0.070 4.669 4.740 -0.001 0.000 0.184 180 N C 1.505 177.109 175.510 0.156 0.000 1.018 180 N CA 0.974 54.126 53.050 0.171 0.000 0.858 180 N CB -0.254 38.279 38.487 0.077 0.000 0.989 180 N HN 0.169 nan 8.380 nan 0.000 0.426 181 K N 0.960 121.414 120.400 0.091 0.000 2.155 181 K HA 0.042 4.362 4.320 -0.001 0.000 0.203 181 K C 1.744 178.388 176.600 0.073 0.000 1.052 181 K CA 0.925 57.240 56.287 0.046 0.000 0.948 181 K CB -0.178 32.296 32.500 -0.042 0.000 0.728 181 K HN 0.372 nan 8.250 nan 0.000 0.448 182 K N -0.124 120.341 120.400 0.108 0.000 2.026 182 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 182 K C 2.122 178.809 176.600 0.145 0.000 1.048 182 K CA 1.531 57.868 56.287 0.085 0.000 0.929 182 K CB -0.300 32.287 32.500 0.145 0.000 0.713 182 K HN 0.288 nan 8.250 nan 0.000 0.439 183 H N -0.085 119.178 119.070 0.321 0.000 2.423 183 H HA -0.017 4.539 4.556 -0.001 0.000 0.297 183 H C 1.953 177.424 175.328 0.238 0.000 1.075 183 H CA 1.208 57.452 56.048 0.327 0.000 1.342 183 H CB -0.045 29.840 29.762 0.204 0.000 1.395 183 H HN 0.269 nan 8.280 nan 0.000 0.530 184 A N 0.976 123.938 122.820 0.237 0.000 1.933 184 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 184 A C 2.521 180.171 177.584 0.110 0.000 1.175 184 A CA 1.484 53.606 52.037 0.143 0.000 0.628 184 A CB -1.020 18.027 19.000 0.078 0.000 0.814 184 A HN 0.476 nan 8.150 nan 0.000 0.444 185 A N -0.965 121.894 122.820 0.065 0.000 1.877 185 A HA -0.007 4.312 4.320 -0.001 0.000 0.216 185 A C 1.927 179.556 177.584 0.075 0.000 1.186 185 A CA 1.588 53.628 52.037 0.005 0.000 0.620 185 A CB -0.767 18.160 19.000 -0.121 0.000 0.822 185 A HN 0.452 nan 8.150 nan 0.000 0.443 186 F N 0.424 120.486 119.950 0.188 0.000 2.171 186 F HA -0.010 4.517 4.527 -0.001 0.000 0.300 186 F C 2.656 178.583 175.800 0.211 0.000 1.090 186 F CA 0.950 59.074 58.000 0.206 0.000 1.293 186 F CB -0.999 38.098 39.000 0.162 0.000 1.013 186 F HN 0.272 nan 8.300 nan 0.000 0.486 187 G N -0.288 108.713 108.800 0.335 0.000 2.442 187 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.219 187 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.219 187 G C 1.724 176.696 174.900 0.121 0.000 1.141 187 G CA 1.042 46.269 45.100 0.212 0.000 0.763 187 G HN 0.329 nan 8.290 nan 0.000 0.554 188 K N -0.551 119.890 120.400 0.068 0.000 2.020 188 K HA -0.179 4.141 4.320 -0.001 0.000 0.212 188 K C 2.186 178.666 176.600 -0.200 0.000 1.050 188 K CA 1.558 57.778 56.287 -0.112 0.000 0.929 188 K CB -0.373 31.994 32.500 -0.222 0.000 0.714 188 K HN 0.414 nan 8.250 nan 0.000 0.443 189 Y N 0.679 120.971 120.300 -0.013 0.000 2.395 189 Y HA -0.024 4.526 4.550 -0.001 0.000 0.293 189 Y C 2.113 178.031 175.900 0.029 0.000 1.123 189 Y CA 1.020 59.095 58.100 -0.042 0.000 1.227 189 Y CB 0.113 38.610 38.460 0.062 0.000 1.012 189 Y HN 0.049 nan 8.280 nan 0.000 0.552 190 K N -0.275 120.263 120.400 0.231 0.000 2.057 190 K HA -0.121 4.199 4.320 -0.001 0.000 0.207 190 K C 2.446 179.100 176.600 0.090 0.000 1.049 190 K CA 1.196 57.589 56.287 0.176 0.000 0.931 190 K CB -0.636 31.975 32.500 0.184 0.000 0.714 190 K HN 0.396 nan 8.250 nan 0.000 0.440 191 G N 1.283 110.102 108.800 0.032 0.000 2.440 191 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 191 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 191 G C 1.469 176.334 174.900 -0.058 0.000 1.154 191 G CA 0.772 45.863 45.100 -0.015 0.000 0.767 191 G HN 0.231 nan 8.290 nan 0.000 0.552 192 R N 0.029 120.427 120.500 -0.171 0.000 2.081 192 R HA 0.006 4.346 4.340 -0.001 0.000 0.235 192 R C 2.575 178.801 176.300 -0.125 0.000 1.131 192 R CA 1.266 57.176 56.100 -0.316 0.000 0.960 192 R CB -0.344 29.516 30.300 -0.733 0.000 0.856 192 R HN 0.429 nan 8.270 nan 0.000 0.436 193 I N 1.203 121.805 120.570 0.053 0.000 2.226 193 I HA -0.321 3.849 4.170 -0.001 0.000 0.245 193 I C 2.540 178.819 176.117 0.271 0.000 1.100 193 I CA 1.271 62.758 61.300 0.311 0.000 1.374 193 I CB -0.515 37.668 38.000 0.305 0.000 1.057 193 I HN 0.364 nan 8.210 nan 0.000 0.413 194 N N 1.136 119.926 118.700 0.150 0.000 2.058 194 N HA -0.202 4.538 4.740 -0.001 0.000 0.191 194 N C 1.638 177.223 175.510 0.124 0.000 1.037 194 N CA 1.617 54.735 53.050 0.113 0.000 0.848 194 N CB -0.186 38.346 38.487 0.074 0.000 1.021 194 N HN 0.291 nan 8.380 nan 0.000 0.422 195 N N 0.417 119.180 118.700 0.106 0.000 2.069 195 N HA -0.195 4.544 4.740 -0.001 0.000 0.191 195 N C 1.673 177.289 175.510 0.178 0.000 1.031 195 N CA 0.882 53.993 53.050 0.101 0.000 0.852 195 N CB -0.928 37.591 38.487 0.052 0.000 1.018 195 N HN 0.424 nan 8.380 nan 0.000 0.423 196 Y N 1.540 121.915 120.300 0.124 0.000 2.128 196 Y HA -0.116 4.434 4.550 -0.001 0.000 0.284 196 Y C 2.141 178.158 175.900 0.194 0.000 1.154 196 Y CA 1.457 59.687 58.100 0.216 0.000 1.149 196 Y CB -0.498 38.220 38.460 0.430 0.000 0.976 196 Y HN 0.002 nan 8.280 nan 0.000 0.505 197 L N -0.947 120.379 121.223 0.172 0.000 2.093 197 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 197 L C 2.515 179.463 176.870 0.130 0.000 1.085 197 L CA 1.398 56.296 54.840 0.097 0.000 0.755 197 L CB -0.711 41.398 42.059 0.084 0.000 0.904 197 L HN 0.139 nan 8.230 nan 0.000 0.435 198 S N -0.079 115.678 115.700 0.096 0.000 2.368 198 S HA -0.178 4.291 4.470 -0.001 0.000 0.225 198 S C 1.912 176.524 174.600 0.021 0.000 1.030 198 S CA 1.255 59.494 58.200 0.064 0.000 0.999 198 S CB -0.146 63.086 63.200 0.053 0.000 0.844 198 S HN 0.358 nan 8.310 nan 0.000 0.459 199 K N 0.635 121.043 120.400 0.014 0.000 2.209 199 K HA 0.008 4.328 4.320 -0.001 0.000 0.204 199 K C 2.135 178.694 176.600 -0.069 0.000 1.048 199 K CA 0.788 57.068 56.287 -0.011 0.000 0.940 199 K CB -0.084 32.433 32.500 0.027 0.000 0.729 199 K HN 0.032 nan 8.250 nan 0.000 0.451 200 R N -0.377 120.050 120.500 -0.121 0.000 2.307 200 R HA -0.037 4.303 4.340 -0.001 0.000 0.199 200 R C 0.887 177.044 176.300 -0.238 0.000 1.000 200 R CA 0.907 56.897 56.100 -0.182 0.000 1.023 200 R CB 0.129 30.335 30.300 -0.156 0.000 0.908 200 R HN 0.410 nan 8.270 nan 0.000 0.473 201 G N -1.832 106.860 108.800 -0.179 0.000 2.176 201 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.232 201 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.232 201 G C -0.425 174.308 174.900 -0.279 0.000 0.986 201 G CA -0.123 44.842 45.100 -0.225 0.000 0.643 201 G HN 0.260 nan 8.290 nan 0.000 0.522 202 Y N 1.237 121.499 120.300 -0.063 0.000 2.359 202 Y HA 0.451 5.001 4.550 -0.000 0.000 0.330 202 Y C 0.667 176.544 175.900 -0.038 0.000 1.143 202 Y CA -0.411 57.658 58.100 -0.052 0.000 1.318 202 Y CB 0.915 39.339 38.460 -0.060 0.000 1.234 202 Y HN 0.081 nan 8.280 nan 0.000 0.522 203 D N 4.141 124.605 120.400 0.106 0.000 2.468 203 D HA 0.108 4.748 4.640 -0.001 0.000 0.218 203 D C 0.619 176.954 176.300 0.059 0.000 1.155 203 D CA 0.167 54.201 54.000 0.057 0.000 0.924 203 D CB 0.340 41.157 40.800 0.028 0.000 1.029 203 D HN 0.646 nan 8.370 nan 0.000 0.515 204 L N 2.693 123.948 121.223 0.053 0.000 2.131 204 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 204 L C 2.354 179.226 176.870 0.004 0.000 1.092 204 L CA 0.486 55.341 54.840 0.025 0.000 0.759 204 L CB -0.168 41.906 42.059 0.026 0.000 0.903 204 L HN 0.287 nan 8.230 nan 0.000 0.435 205 V N -0.296 119.623 119.914 0.009 0.000 2.261 205 V HA -0.317 3.803 4.120 -0.001 0.000 0.246 205 V C 2.744 178.831 176.094 -0.012 0.000 1.047 205 V CA 1.939 64.238 62.300 -0.002 0.000 1.015 205 V CB -0.588 31.240 31.823 0.008 0.000 0.642 205 V HN 0.303 nan 8.190 nan 0.000 0.446 206 K N -1.010 119.392 120.400 0.003 0.000 2.057 206 K HA -0.121 4.199 4.320 -0.001 0.000 0.206 206 K C 2.178 178.779 176.600 0.003 0.000 1.050 206 K CA 1.223 57.514 56.287 0.006 0.000 0.935 206 K CB -0.459 32.051 32.500 0.016 0.000 0.715 206 K HN 0.652 nan 8.250 nan 0.000 0.439 207 E N -0.020 120.182 120.200 0.003 0.000 2.077 207 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 207 E C 2.299 178.890 176.600 -0.014 0.000 0.989 207 E CA 1.093 57.488 56.400 -0.008 0.000 0.800 207 E CB -0.231 29.445 29.700 -0.040 0.000 0.746 207 E HN 0.342 nan 8.360 nan 0.000 0.452 208 R N 1.240 121.708 120.500 -0.054 0.000 2.075 208 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 208 R C 2.448 178.560 176.300 -0.312 0.000 1.126 208 R CA 1.347 57.368 56.100 -0.131 0.000 0.963 208 R CB 0.119 30.315 30.300 -0.174 0.000 0.858 208 R HN -0.126 nan 8.270 nan 0.000 0.435 209 K N -0.113 120.178 120.400 -0.182 0.000 2.057 209 K HA -0.023 4.297 4.320 -0.001 0.000 0.207 209 K C 2.095 178.694 176.600 -0.003 0.000 1.049 209 K CA 1.169 57.392 56.287 -0.106 0.000 0.931 209 K CB -0.618 31.868 32.500 -0.023 0.000 0.714 209 K HN 0.523 nan 8.250 nan 0.000 0.440 210 A N -0.466 122.374 122.820 0.032 0.000 1.930 210 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 210 A C 1.961 179.644 177.584 0.164 0.000 1.175 210 A CA 1.563 53.649 52.037 0.082 0.000 0.627 210 A CB -0.838 18.203 19.000 0.067 0.000 0.815 210 A HN 0.705 nan 8.150 nan 0.000 0.443 211 W N 0.204 121.469 121.300 -0.058 0.000 2.335 211 W HA -0.208 4.451 4.660 -0.001 0.000 0.311 211 W C 1.831 178.428 176.519 0.130 0.000 1.213 211 W CA 1.821 59.164 57.345 -0.003 0.000 1.274 211 W CB -0.849 28.578 29.460 -0.056 0.000 1.148 211 W HN 0.444 nan 8.180 nan 0.000 0.498 212 Y N 1.091 121.378 120.300 -0.022 0.000 2.207 212 Y HA -0.215 4.335 4.550 -0.001 0.000 0.287 212 Y C 2.363 178.198 175.900 -0.109 0.000 1.156 212 Y CA 1.654 59.634 58.100 -0.201 0.000 1.182 212 Y CB -1.396 36.984 38.460 -0.133 0.000 0.979 212 Y HN 0.190 nan 8.280 nan 0.000 0.521 213 E N -0.243 120.038 120.200 0.135 0.000 2.051 213 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 213 E C 2.326 178.961 176.600 0.058 0.000 0.991 213 E CA 1.063 57.509 56.400 0.077 0.000 0.799 213 E CB -0.177 29.567 29.700 0.072 0.000 0.748 213 E HN 0.418 nan 8.360 nan 0.000 0.449 214 R N 0.422 120.975 120.500 0.088 0.000 2.081 214 R HA -0.108 4.231 4.340 -0.001 0.000 0.235 214 R C 2.421 178.748 176.300 0.045 0.000 1.131 214 R CA 1.089 57.242 56.100 0.088 0.000 0.960 214 R CB -0.376 30.020 30.300 0.159 0.000 0.856 214 R HN 0.230 nan 8.270 nan 0.000 0.436 215 I N 1.098 121.660 120.570 -0.014 0.000 2.226 215 I HA -0.290 3.879 4.170 -0.001 0.000 0.245 215 I C 2.137 178.218 176.117 -0.060 0.000 1.100 215 I CA 1.503 62.755 61.300 -0.080 0.000 1.374 215 I CB -0.199 37.656 38.000 -0.240 0.000 1.057 215 I HN 0.136 nan 8.210 nan 0.000 0.413 216 K N 0.913 121.282 120.400 -0.053 0.000 2.057 216 K HA -0.118 4.202 4.320 -0.001 0.000 0.207 216 K C 2.261 178.851 176.600 -0.017 0.000 1.049 216 K CA 1.488 57.750 56.287 -0.041 0.000 0.931 216 K CB -0.306 32.174 32.500 -0.032 0.000 0.714 216 K HN 0.292 nan 8.250 nan 0.000 0.440 217 A N 2.184 125.005 122.820 0.001 0.000 1.972 217 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 217 A C 1.979 179.568 177.584 0.008 0.000 1.169 217 A CA 1.512 53.555 52.037 0.009 0.000 0.635 217 A CB -0.506 18.508 19.000 0.022 0.000 0.810 217 A HN 0.381 nan 8.150 nan 0.000 0.446 218 R N -0.842 119.664 120.500 0.009 0.000 2.317 218 R HA 0.282 4.622 4.340 -0.001 0.000 0.208 218 R C 0.869 177.170 176.300 0.001 0.000 0.914 218 R CA 0.786 56.893 56.100 0.011 0.000 1.060 218 R CB -0.631 29.684 30.300 0.024 0.000 1.015 218 R HN 0.863 nan 8.270 nan 0.000 0.498 219 G N 0.506 109.300 108.800 -0.010 0.000 2.248 219 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.263 219 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.263 219 G C 0.055 174.940 174.900 -0.025 0.000 1.082 219 G CA -0.050 45.039 45.100 -0.017 0.000 0.863 219 G HN 0.707 nan 8.290 nan 0.000 0.495 220 G N 0.000 108.776 108.800 -0.039 0.000 5.446 220 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 220 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 220 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 220 G HN 0.000 nan 8.290 nan 0.000 0.925