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 2vml_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKTVITEVIA SADSQGRFLN NTELQAANGR FQRATASMEA ARALTSNADS DATA SEQUENCE LVKGAVQEVY NKFPYLTQPG QMGYGDTNQA KCARDISHYL RFITYSLVAG DATA SEQUENCE GTGPLDDYIV AGLREVNRTF NLSPSWYIEA LKHIKGKVGS QLSGQPLTEA DATA SEQUENCE NAYIDYCINA LS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.315 176.300 0.026 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.639 32.600 0.065 0.000 1.302 2 K N 3.507 123.925 120.400 0.030 0.000 2.349 2 K HA 0.465 4.786 4.320 0.001 0.000 0.289 2 K C -0.669 175.935 176.600 0.008 0.000 1.064 2 K CA 0.410 56.707 56.287 0.016 0.000 0.947 2 K CB 0.609 33.123 32.500 0.022 0.000 1.007 2 K HN 0.675 nan 8.250 nan 0.000 0.478 3 T N -0.695 113.854 114.554 -0.008 0.000 2.838 3 T HA 0.191 4.542 4.350 0.001 0.000 0.292 3 T C 1.029 175.704 174.700 -0.041 0.000 1.113 3 T CA -0.963 61.122 62.100 -0.025 0.000 1.008 3 T CB 1.221 70.067 68.868 -0.037 0.000 1.259 3 T HN 0.135 nan 8.240 nan 0.000 0.520 4 V N 0.818 120.692 119.914 -0.067 0.000 2.392 4 V HA -0.098 4.023 4.120 0.001 0.000 0.249 4 V C 2.460 178.502 176.094 -0.086 0.000 1.059 4 V CA 1.876 64.127 62.300 -0.082 0.000 1.051 4 V CB -0.984 30.766 31.823 -0.122 0.000 0.658 4 V HN 0.766 nan 8.190 nan 0.000 0.455 5 I N 0.631 121.138 120.570 -0.105 0.000 2.233 5 I HA -0.190 3.980 4.170 0.001 0.000 0.243 5 I C 2.763 178.858 176.117 -0.036 0.000 1.093 5 I CA 1.869 63.121 61.300 -0.080 0.000 1.380 5 I CB -0.631 37.315 38.000 -0.090 0.000 1.067 5 I HN 0.497 nan 8.210 nan 0.000 0.413 6 T N -1.986 112.551 114.554 -0.029 0.000 2.867 6 T HA -0.203 4.147 4.350 0.001 0.000 0.268 6 T C 1.705 176.396 174.700 -0.015 0.000 1.057 6 T CA 1.313 63.404 62.100 -0.015 0.000 1.136 6 T CB -0.340 68.523 68.868 -0.009 0.000 0.874 6 T HN 0.371 nan 8.240 nan 0.000 0.466 7 E N 0.760 120.949 120.200 -0.019 0.000 2.051 7 E HA -0.122 4.229 4.350 0.001 0.000 0.192 7 E C 2.462 179.054 176.600 -0.013 0.000 0.991 7 E CA 1.651 58.042 56.400 -0.015 0.000 0.799 7 E CB -0.161 29.529 29.700 -0.017 0.000 0.748 7 E HN 0.580 nan 8.360 nan 0.000 0.449 8 V N -0.913 118.991 119.914 -0.017 0.000 2.548 8 V HA -0.169 3.951 4.120 0.001 0.000 0.249 8 V C 2.143 178.235 176.094 -0.004 0.000 1.055 8 V CA 1.244 63.539 62.300 -0.009 0.000 1.065 8 V CB -0.569 31.248 31.823 -0.009 0.000 0.681 8 V HN 0.213 nan 8.190 nan 0.000 0.462 9 I N 1.311 121.877 120.570 -0.007 0.000 2.202 9 I HA -0.127 4.044 4.170 0.001 0.000 0.242 9 I C 3.008 179.116 176.117 -0.016 0.000 1.091 9 I CA 1.574 62.868 61.300 -0.009 0.000 1.368 9 I CB -0.711 37.284 38.000 -0.009 0.000 1.058 9 I HN 0.371 nan 8.210 nan 0.000 0.410 10 A N -0.171 122.641 122.820 -0.013 0.000 1.917 10 A HA -0.253 4.068 4.320 0.001 0.000 0.219 10 A C 2.489 180.066 177.584 -0.012 0.000 1.182 10 A CA 2.383 54.412 52.037 -0.013 0.000 0.633 10 A CB -0.810 18.185 19.000 -0.010 0.000 0.819 10 A HN 0.374 nan 8.150 nan 0.000 0.448 11 S N -0.854 114.841 115.700 -0.008 0.000 2.348 11 S HA -0.024 4.447 4.470 0.001 0.000 0.221 11 S C 2.310 176.908 174.600 -0.004 0.000 1.033 11 S CA 1.381 59.579 58.200 -0.004 0.000 1.010 11 S CB -0.455 62.745 63.200 -0.000 0.000 0.891 11 S HN 0.815 nan 8.310 nan 0.000 0.442 12 A N 0.934 123.751 122.820 -0.004 0.000 1.902 12 A HA -0.165 4.155 4.320 0.001 0.000 0.217 12 A C 1.898 179.467 177.584 -0.025 0.000 1.181 12 A CA 2.137 54.171 52.037 -0.006 0.000 0.623 12 A CB -0.920 18.079 19.000 -0.002 0.000 0.818 12 A HN 0.550 nan 8.150 nan 0.000 0.443 13 D N -0.107 120.273 120.400 -0.034 0.000 2.144 13 D HA -0.133 4.508 4.640 0.001 0.000 0.200 13 D C 2.327 178.608 176.300 -0.032 0.000 0.978 13 D CA 1.791 55.764 54.000 -0.045 0.000 0.833 13 D CB -0.117 40.657 40.800 -0.044 0.000 0.961 13 D HN 0.480 nan 8.370 nan 0.000 0.470 14 S N -0.706 114.982 115.700 -0.020 0.000 2.442 14 S HA -0.181 4.289 4.470 0.001 0.000 0.236 14 S C 1.600 176.193 174.600 -0.011 0.000 1.007 14 S CA 0.834 59.026 58.200 -0.014 0.000 0.965 14 S CB -0.385 62.810 63.200 -0.009 0.000 0.773 14 S HN 0.371 nan 8.310 nan 0.000 0.504 15 Q N 0.420 120.214 119.800 -0.010 0.000 2.247 15 Q HA 0.374 4.714 4.340 0.001 0.000 0.204 15 Q C 0.929 176.926 176.000 -0.005 0.000 0.872 15 Q CA 0.107 55.908 55.803 -0.003 0.000 0.951 15 Q CB 0.450 29.192 28.738 0.006 0.000 1.099 15 Q HN 0.709 nan 8.270 nan 0.000 0.501 16 G N 2.059 110.847 108.800 -0.021 0.000 2.246 16 G HA2 -0.324 3.636 3.960 0.001 0.000 0.273 16 G HA3 -0.324 3.636 3.960 0.001 0.000 0.273 16 G C -0.171 174.706 174.900 -0.037 0.000 1.055 16 G CA 0.381 45.460 45.100 -0.034 0.000 0.851 16 G HN 0.245 nan 8.290 nan 0.000 0.500 17 R N -1.278 119.195 120.500 -0.044 0.000 2.686 17 R HA 0.647 4.987 4.340 0.001 0.000 0.286 17 R C 0.064 176.346 176.300 -0.031 0.000 0.969 17 R CA -0.987 55.120 56.100 0.012 0.000 0.898 17 R CB 0.824 31.145 30.300 0.036 0.000 1.183 17 R HN 0.028 nan 8.270 nan 0.000 0.456 18 F N 2.850 122.804 119.950 0.006 0.000 2.553 18 F HA 0.078 4.606 4.527 0.001 0.000 0.356 18 F C 0.704 176.510 175.800 0.009 0.000 1.142 18 F CA 0.147 58.152 58.000 0.008 0.000 1.322 18 F CB 0.474 39.479 39.000 0.008 0.000 1.126 18 F HN 0.251 nan 8.300 nan 0.000 0.599 19 L N 3.634 124.968 121.223 0.185 0.000 2.499 19 L HA 0.017 4.357 4.340 0.001 0.000 0.273 19 L C 0.100 177.047 176.870 0.128 0.000 1.195 19 L CA -0.067 54.845 54.840 0.121 0.000 0.882 19 L CB -0.022 42.095 42.059 0.098 0.000 1.133 19 L HN 0.733 nan 8.230 nan 0.000 0.483 20 N N 1.022 119.774 118.700 0.086 0.000 3.002 20 N HA 0.149 4.889 4.740 0.001 0.000 0.331 20 N C 0.330 175.870 175.510 0.049 0.000 1.384 20 N CA -0.861 52.228 53.050 0.065 0.000 0.780 20 N CB 0.123 38.644 38.487 0.056 0.000 1.492 20 N HN 0.382 nan 8.380 nan 0.000 0.608 21 N N -1.127 117.596 118.700 0.037 0.000 2.205 21 N HA -0.148 4.593 4.740 0.001 0.000 0.186 21 N C 0.502 176.030 175.510 0.031 0.000 1.015 21 N CA 1.639 54.709 53.050 0.033 0.000 0.862 21 N CB -0.143 38.359 38.487 0.024 0.000 0.986 21 N HN 0.619 nan 8.380 nan 0.000 0.429 22 T N 0.860 115.431 114.554 0.029 0.000 2.635 22 T HA -0.151 4.199 4.350 0.001 0.000 0.267 22 T C 1.507 176.221 174.700 0.024 0.000 1.040 22 T CA 1.451 63.566 62.100 0.024 0.000 1.156 22 T CB -0.289 68.592 68.868 0.022 0.000 0.863 22 T HN 0.317 nan 8.240 nan 0.000 0.430 23 E N 0.718 120.935 120.200 0.029 0.000 2.158 23 E HA 0.124 4.474 4.350 0.001 0.000 0.191 23 E C 2.200 178.819 176.600 0.033 0.000 0.982 23 E CA 0.376 56.792 56.400 0.026 0.000 0.823 23 E CB -0.363 29.355 29.700 0.030 0.000 0.766 23 E HN 0.395 nan 8.360 nan 0.000 0.468 24 L N 0.451 121.703 121.223 0.047 0.000 2.093 24 L HA -0.189 4.151 4.340 0.001 0.000 0.208 24 L C 2.294 179.201 176.870 0.063 0.000 1.085 24 L CA 1.215 56.094 54.840 0.065 0.000 0.755 24 L CB -0.452 41.647 42.059 0.067 0.000 0.904 24 L HN 0.200 nan 8.230 nan 0.000 0.435 25 Q N 0.001 119.827 119.800 0.044 0.000 2.084 25 Q HA -0.182 4.158 4.340 0.001 0.000 0.202 25 Q C 2.486 178.502 176.000 0.027 0.000 0.978 25 Q CA 1.623 57.449 55.803 0.038 0.000 0.844 25 Q CB -0.264 28.491 28.738 0.027 0.000 0.898 25 Q HN 0.544 nan 8.270 nan 0.000 0.426 26 A N 1.368 124.195 122.820 0.012 0.000 1.865 26 A HA -0.222 4.099 4.320 0.001 0.000 0.217 26 A C 2.351 179.910 177.584 -0.041 0.000 1.191 26 A CA 1.889 53.919 52.037 -0.012 0.000 0.623 26 A CB -1.082 17.909 19.000 -0.015 0.000 0.826 26 A HN 0.424 nan 8.150 nan 0.000 0.444 27 A N 0.058 122.856 122.820 -0.037 0.000 1.940 27 A HA -0.267 4.054 4.320 0.001 0.000 0.219 27 A C 1.944 179.479 177.584 -0.083 0.000 1.176 27 A CA 2.317 54.284 52.037 -0.116 0.000 0.631 27 A CB -0.898 18.104 19.000 0.003 0.000 0.814 27 A HN 0.680 nan 8.150 nan 0.000 0.446 28 N N -0.084 118.681 118.700 0.108 0.000 2.149 28 N HA -0.083 4.657 4.740 0.001 0.000 0.188 28 N C 1.713 177.280 175.510 0.094 0.000 1.019 28 N CA 1.955 55.117 53.050 0.188 0.000 0.857 28 N CB -0.567 37.999 38.487 0.132 0.000 0.997 28 N HN 0.321 nan 8.380 nan 0.000 0.426 29 G N 0.613 109.423 108.800 0.017 0.000 2.418 29 G HA2 -0.291 3.669 3.960 0.001 0.000 0.217 29 G HA3 -0.291 3.669 3.960 0.001 0.000 0.217 29 G C 1.626 176.504 174.900 -0.036 0.000 1.158 29 G CA 0.472 45.571 45.100 -0.002 0.000 0.771 29 G HN 0.239 nan 8.290 nan 0.000 0.545 30 R N -0.163 120.256 120.500 -0.135 0.000 2.083 30 R HA -0.080 4.261 4.340 0.001 0.000 0.237 30 R C 2.292 178.500 176.300 -0.153 0.000 1.137 30 R CA 1.390 57.356 56.100 -0.223 0.000 0.951 30 R CB -0.652 29.374 30.300 -0.458 0.000 0.851 30 R HN 0.371 nan 8.270 nan 0.000 0.434 31 F N 0.837 120.797 119.950 0.015 0.000 2.206 31 F HA -0.044 4.483 4.527 0.001 0.000 0.298 31 F C 2.654 178.462 175.800 0.013 0.000 1.090 31 F CA 1.070 59.077 58.000 0.013 0.000 1.323 31 F CB -0.694 38.312 39.000 0.010 0.000 1.028 31 F HN 0.130 nan 8.300 nan 0.000 0.492 32 Q N -0.078 119.837 119.800 0.190 0.000 2.224 32 Q HA -0.163 4.178 4.340 0.001 0.000 0.203 32 Q C 2.157 178.203 176.000 0.077 0.000 0.970 32 Q CA 1.085 56.954 55.803 0.111 0.000 0.865 32 Q CB 0.020 28.808 28.738 0.083 0.000 0.922 32 Q HN 0.056 nan 8.270 nan 0.000 0.445 33 R N -0.567 119.971 120.500 0.063 0.000 2.240 33 R HA 0.157 4.498 4.340 0.001 0.000 0.203 33 R C 1.706 178.041 176.300 0.059 0.000 1.011 33 R CA 1.004 57.133 56.100 0.048 0.000 1.007 33 R CB -0.406 29.912 30.300 0.031 0.000 0.911 33 R HN 0.291 nan 8.270 nan 0.000 0.468 34 A N -0.526 122.339 122.820 0.076 0.000 1.917 34 A HA -0.207 4.113 4.320 0.001 0.000 0.219 34 A C 2.040 179.662 177.584 0.063 0.000 1.182 34 A CA 2.268 54.352 52.037 0.078 0.000 0.633 34 A CB -1.063 18.010 19.000 0.122 0.000 0.819 34 A HN 0.423 nan 8.150 nan 0.000 0.448 35 T N 0.189 114.779 114.554 0.059 0.000 2.708 35 T HA -0.023 4.327 4.350 0.001 0.000 0.266 35 T C 2.252 176.975 174.700 0.039 0.000 1.037 35 T CA 1.732 63.858 62.100 0.044 0.000 1.146 35 T CB -0.519 68.372 68.868 0.039 0.000 0.865 35 T HN 0.636 nan 8.240 nan 0.000 0.435 36 A N 1.419 124.264 122.820 0.041 0.000 1.902 36 A HA -0.101 4.219 4.320 0.001 0.000 0.217 36 A C 2.618 180.231 177.584 0.048 0.000 1.181 36 A CA 2.001 54.062 52.037 0.040 0.000 0.623 36 A CB -0.892 18.132 19.000 0.039 0.000 0.818 36 A HN 0.447 nan 8.150 nan 0.000 0.443 37 S N -0.313 115.421 115.700 0.057 0.000 2.368 37 S HA -0.150 4.320 4.470 0.001 0.000 0.225 37 S C 1.998 176.623 174.600 0.042 0.000 1.030 37 S CA 1.812 60.051 58.200 0.065 0.000 0.999 37 S CB -0.396 62.846 63.200 0.071 0.000 0.844 37 S HN 0.580 nan 8.310 nan 0.000 0.459 38 M N 0.860 120.481 119.600 0.035 0.000 2.254 38 M HA -0.065 4.415 4.480 0.001 0.000 0.265 38 M C 2.330 178.642 176.300 0.020 0.000 1.066 38 M CA 1.069 56.384 55.300 0.024 0.000 1.123 38 M CB -0.330 32.285 32.600 0.026 0.000 1.388 38 M HN 0.359 nan 8.290 nan 0.000 0.425 39 E N 0.831 121.046 120.200 0.024 0.000 2.077 39 E HA -0.177 4.173 4.350 0.001 0.000 0.193 39 E C 1.967 178.579 176.600 0.021 0.000 0.989 39 E CA 1.318 57.730 56.400 0.021 0.000 0.800 39 E CB 0.070 29.783 29.700 0.022 0.000 0.746 39 E HN 0.457 nan 8.360 nan 0.000 0.452 40 A N 1.296 124.133 122.820 0.029 0.000 1.858 40 A HA -0.128 4.192 4.320 0.001 0.000 0.216 40 A C 2.448 180.044 177.584 0.020 0.000 1.190 40 A CA 1.933 53.990 52.037 0.033 0.000 0.617 40 A CB -0.980 18.055 19.000 0.058 0.000 0.827 40 A HN 0.421 nan 8.150 nan 0.000 0.443 41 A N -0.574 122.253 122.820 0.011 0.000 1.940 41 A HA -0.200 4.120 4.320 0.001 0.000 0.219 41 A C 2.246 179.825 177.584 -0.009 0.000 1.176 41 A CA 1.890 53.922 52.037 -0.009 0.000 0.631 41 A CB -0.492 18.499 19.000 -0.014 0.000 0.814 41 A HN 0.549 nan 8.150 nan 0.000 0.446 42 R N -0.682 119.818 120.500 0.000 0.000 2.081 42 R HA -0.087 4.253 4.340 0.001 0.000 0.235 42 R C 2.297 178.596 176.300 -0.001 0.000 1.131 42 R CA 1.393 57.493 56.100 -0.001 0.000 0.960 42 R CB -0.327 29.976 30.300 0.004 0.000 0.856 42 R HN 0.482 nan 8.270 nan 0.000 0.436 43 A N 0.085 122.907 122.820 0.003 0.000 1.929 43 A HA -0.063 4.257 4.320 0.001 0.000 0.216 43 A C 1.878 179.463 177.584 0.001 0.000 1.176 43 A CA 0.807 52.846 52.037 0.003 0.000 0.628 43 A CB -0.211 18.794 19.000 0.008 0.000 0.816 43 A HN 0.207 nan 8.150 nan 0.000 0.444 44 L N -0.272 120.951 121.223 0.000 0.000 2.109 44 L HA -0.074 4.266 4.340 0.001 0.000 0.207 44 L C 2.639 179.499 176.870 -0.016 0.000 1.086 44 L CA 2.194 57.032 54.840 -0.003 0.000 0.760 44 L CB -1.081 40.977 42.059 -0.002 0.000 0.910 44 L HN 0.326 nan 8.230 nan 0.000 0.437 45 T N -1.263 113.277 114.554 -0.024 0.000 2.737 45 T HA -0.156 4.195 4.350 0.001 0.000 0.265 45 T C 2.030 176.719 174.700 -0.019 0.000 1.038 45 T CA 1.582 63.663 62.100 -0.031 0.000 1.144 45 T CB -0.294 68.555 68.868 -0.031 0.000 0.866 45 T HN 0.515 nan 8.240 nan 0.000 0.434 46 S N 1.649 117.342 115.700 -0.011 0.000 2.461 46 S HA 0.015 4.485 4.470 0.001 0.000 0.228 46 S C 1.538 176.135 174.600 -0.005 0.000 1.005 46 S CA 0.484 58.680 58.200 -0.007 0.000 0.942 46 S CB -0.224 62.974 63.200 -0.004 0.000 0.776 46 S HN 0.306 nan 8.310 nan 0.000 0.514 47 N N 1.252 119.950 118.700 -0.003 0.000 2.235 47 N HA 0.415 5.155 4.740 0.001 0.000 0.209 47 N C 1.371 176.883 175.510 0.003 0.000 1.122 47 N CA 0.652 53.703 53.050 0.001 0.000 0.845 47 N CB 0.423 38.912 38.487 0.003 0.000 1.004 47 N HN 0.543 nan 8.380 nan 0.000 0.499 48 A N 1.031 123.849 122.820 -0.003 0.000 1.908 48 A HA -0.170 4.150 4.320 0.001 0.000 0.218 48 A C 1.764 179.349 177.584 0.002 0.000 1.181 48 A CA 1.456 53.491 52.037 -0.003 0.000 0.627 48 A CB -0.183 18.806 19.000 -0.018 0.000 0.818 48 A HN 0.073 nan 8.150 nan 0.000 0.445 49 D N -0.010 120.389 120.400 -0.001 0.000 2.104 49 D HA -0.140 4.500 4.640 0.001 0.000 0.194 49 D C 2.509 178.812 176.300 0.004 0.000 0.994 49 D CA 2.063 56.062 54.000 -0.001 0.000 0.830 49 D CB -0.447 40.352 40.800 -0.002 0.000 0.959 49 D HN 0.584 nan 8.370 nan 0.000 0.452 50 S N -0.141 115.564 115.700 0.009 0.000 2.428 50 S HA -0.022 4.448 4.470 0.001 0.000 0.230 50 S C 2.223 176.845 174.600 0.036 0.000 1.014 50 S CA 0.282 58.493 58.200 0.018 0.000 0.957 50 S CB -0.481 62.730 63.200 0.018 0.000 0.784 50 S HN 0.201 nan 8.310 nan 0.000 0.499 51 L N 0.932 122.177 121.223 0.036 0.000 2.056 51 L HA -0.030 4.310 4.340 0.001 0.000 0.207 51 L C 2.735 179.639 176.870 0.057 0.000 1.078 51 L CA 1.026 55.901 54.840 0.059 0.000 0.749 51 L CB -0.606 41.479 42.059 0.044 0.000 0.901 51 L HN 0.246 nan 8.230 nan 0.000 0.433 52 V N -0.212 119.718 119.914 0.026 0.000 2.307 52 V HA -0.291 3.829 4.120 0.001 0.000 0.245 52 V C 2.517 178.593 176.094 -0.029 0.000 1.045 52 V CA 1.728 64.030 62.300 0.004 0.000 1.024 52 V CB -0.425 31.398 31.823 0.001 0.000 0.651 52 V HN 0.327 nan 8.190 nan 0.000 0.449 53 K N 0.562 120.949 120.400 -0.021 0.000 2.044 53 K HA -0.164 4.157 4.320 0.001 0.000 0.210 53 K C 2.099 178.652 176.600 -0.078 0.000 1.049 53 K CA 1.814 58.078 56.287 -0.039 0.000 0.927 53 K CB -0.984 31.506 32.500 -0.017 0.000 0.713 53 K HN 0.502 nan 8.250 nan 0.000 0.443 54 G N -0.519 108.251 108.800 -0.050 0.000 2.422 54 G HA2 -0.186 3.774 3.960 0.001 0.000 0.218 54 G HA3 -0.186 3.774 3.960 0.001 0.000 0.218 54 G C 1.529 176.150 174.900 -0.465 0.000 1.140 54 G CA 0.821 45.846 45.100 -0.124 0.000 0.775 54 G HN 0.399 nan 8.290 nan 0.000 0.545 55 A N 0.263 122.935 122.820 -0.247 0.000 1.898 55 A HA 0.110 4.430 4.320 0.001 0.000 0.216 55 A C 2.586 179.969 177.584 -0.335 0.000 1.181 55 A CA 1.678 53.559 52.037 -0.260 0.000 0.620 55 A CB -0.623 18.356 19.000 -0.035 0.000 0.819 55 A HN 0.219 nan 8.150 nan 0.000 0.442 56 V N -0.107 119.622 119.914 -0.308 0.000 2.295 56 V HA -0.280 3.840 4.120 0.001 0.000 0.246 56 V C 2.758 178.460 176.094 -0.654 0.000 1.049 56 V CA 2.399 64.422 62.300 -0.461 0.000 1.024 56 V CB -0.713 30.929 31.823 -0.302 0.000 0.648 56 V HN 0.693 nan 8.190 nan 0.000 0.447 57 Q N 0.219 119.789 119.800 -0.383 0.000 2.167 57 Q HA -0.205 4.135 4.340 0.001 0.000 0.202 57 Q C 2.024 177.854 176.000 -0.283 0.000 0.970 57 Q CA 1.849 57.508 55.803 -0.241 0.000 0.855 57 Q CB -0.308 28.360 28.738 -0.118 0.000 0.911 57 Q HN 0.661 nan 8.270 nan 0.000 0.438 58 E N -0.933 119.025 120.200 -0.404 0.000 2.150 58 E HA -0.095 4.255 4.350 0.001 0.000 0.193 58 E C 1.702 178.140 176.600 -0.268 0.000 0.985 58 E CA 1.143 57.337 56.400 -0.344 0.000 0.814 58 E CB -0.270 29.140 29.700 -0.483 0.000 0.752 58 E HN 0.237 nan 8.360 nan 0.000 0.466 59 V N 0.420 120.131 119.914 -0.339 0.000 2.287 59 V HA -0.276 3.844 4.120 0.001 0.000 0.248 59 V C 1.988 177.983 176.094 -0.165 0.000 1.053 59 V CA 2.062 64.217 62.300 -0.242 0.000 1.027 59 V CB -0.780 30.780 31.823 -0.437 0.000 0.646 59 V HN 0.321 nan 8.190 nan 0.000 0.447 60 Y N 0.801 121.004 120.300 -0.162 0.000 2.293 60 Y HA -0.079 4.472 4.550 0.001 0.000 0.291 60 Y C 2.482 178.286 175.900 -0.160 0.000 1.137 60 Y CA 0.600 58.596 58.100 -0.174 0.000 1.202 60 Y CB -1.104 37.257 38.460 -0.165 0.000 0.990 60 Y HN 0.336 nan 8.280 nan 0.000 0.537 61 N N 0.389 119.070 118.700 -0.031 0.000 2.188 61 N HA -0.144 4.596 4.740 0.001 0.000 0.184 61 N C 1.833 177.255 175.510 -0.146 0.000 1.018 61 N CA 1.269 54.275 53.050 -0.074 0.000 0.858 61 N CB -0.201 38.235 38.487 -0.085 0.000 0.989 61 N HN 0.231 nan 8.380 nan 0.000 0.426 62 K N 0.102 120.342 120.400 -0.267 0.000 2.116 62 K HA 0.086 4.406 4.320 0.001 0.000 0.203 62 K C -0.356 175.823 176.600 -0.701 0.000 1.052 62 K CA 0.743 56.711 56.287 -0.533 0.000 0.952 62 K CB 0.085 32.125 32.500 -0.766 0.000 0.729 62 K HN 0.018 nan 8.250 nan 0.000 0.446 63 F N 0.484 120.362 119.950 -0.119 0.000 2.449 63 F HA 0.358 4.886 4.527 0.001 0.000 0.329 63 F C -2.067 173.438 175.800 -0.492 0.000 1.245 63 F CA -2.541 55.266 58.000 -0.321 0.000 1.193 63 F CB 1.521 40.272 39.000 -0.415 0.000 1.425 63 F HN -0.045 nan 8.300 nan 0.000 0.544 64 P HA -0.202 nan 4.420 nan 0.000 0.218 64 P C 1.600 178.847 177.300 -0.089 0.000 1.149 64 P CA 1.379 64.436 63.100 -0.073 0.000 0.817 64 P CB -0.232 31.474 31.700 0.010 0.000 0.785 65 Y N -1.111 119.238 120.300 0.080 0.000 2.384 65 Y HA -0.115 4.436 4.550 0.001 0.000 0.289 65 Y C 1.928 177.844 175.900 0.028 0.000 1.152 65 Y CA 0.593 58.724 58.100 0.052 0.000 1.258 65 Y CB -2.005 36.498 38.460 0.072 0.000 0.979 65 Y HN -0.153 nan 8.280 nan 0.000 0.549 66 L N 0.809 121.798 121.223 -0.390 0.000 2.191 66 L HA -0.153 4.188 4.340 0.001 0.000 0.212 66 L C 2.340 179.116 176.870 -0.157 0.000 1.103 66 L CA 1.910 56.605 54.840 -0.243 0.000 0.769 66 L CB -0.759 41.079 42.059 -0.368 0.000 0.908 66 L HN 0.545 nan 8.230 nan 0.000 0.438 67 T N -4.138 110.305 114.554 -0.186 0.000 3.144 67 T HA 0.064 4.414 4.350 0.001 0.000 0.249 67 T C 0.870 175.602 174.700 0.052 0.000 1.089 67 T CA -0.278 61.719 62.100 -0.172 0.000 0.989 67 T CB 0.050 68.719 68.868 -0.331 0.000 0.992 67 T HN 0.053 nan 8.240 nan 0.000 0.540 68 Q N 2.254 122.061 119.800 0.010 0.000 2.306 68 Q HA 0.342 4.682 4.340 0.001 0.000 0.241 68 Q C -2.580 173.233 176.000 -0.312 0.000 0.948 68 Q CA -2.572 53.193 55.803 -0.063 0.000 0.886 68 Q CB 0.714 29.434 28.738 -0.030 0.000 1.227 68 Q HN 0.197 nan 8.270 nan 0.000 0.457 69 P HA -0.066 nan 4.420 nan 0.000 0.263 69 P C 0.604 177.618 177.300 -0.477 0.000 1.175 69 P CA 1.293 63.714 63.100 -1.131 0.000 0.761 69 P CB 0.280 31.549 31.700 -0.718 0.000 0.794 70 G N 0.795 109.387 108.800 -0.348 0.000 2.205 70 G HA2 -0.208 3.752 3.960 0.001 0.000 0.261 70 G HA3 -0.208 3.752 3.960 0.001 0.000 0.261 70 G C 0.183 175.074 174.900 -0.015 0.000 0.980 70 G CA -0.192 44.844 45.100 -0.107 0.000 0.632 70 G HN 0.539 nan 8.290 nan 0.000 0.533 71 Q N -0.728 119.069 119.800 -0.005 0.000 2.180 71 Q HA 0.635 4.975 4.340 0.001 0.000 0.241 71 Q C 1.570 177.622 176.000 0.086 0.000 0.970 71 Q CA -0.765 55.081 55.803 0.071 0.000 0.919 71 Q CB 0.740 29.528 28.738 0.085 0.000 1.222 71 Q HN 0.344 nan 8.270 nan 0.000 0.482 72 M N 0.150 119.794 119.600 0.072 0.000 2.618 72 M HA 0.075 4.555 4.480 0.001 0.000 0.240 72 M C 1.028 177.270 176.300 -0.097 0.000 1.123 72 M CA 0.527 55.848 55.300 0.034 0.000 1.060 72 M CB 0.221 32.903 32.600 0.138 0.000 1.535 72 M HN 0.690 nan 8.290 nan 0.000 0.507 73 G N -1.067 107.656 108.800 -0.128 0.000 3.502 73 G HA2 0.030 3.990 3.960 0.001 0.000 0.267 73 G HA3 0.030 3.990 3.960 0.001 0.000 0.267 73 G C -0.605 174.168 174.900 -0.211 0.000 1.090 73 G CA -0.201 44.791 45.100 -0.180 0.000 0.795 73 G HN 0.301 nan 8.290 nan 0.000 0.535 74 Y N 1.522 121.712 120.300 -0.185 0.000 2.328 74 Y HA 0.505 5.055 4.550 0.001 0.000 0.337 74 Y C 0.532 176.371 175.900 -0.101 0.000 1.008 74 Y CA 0.109 58.116 58.100 -0.154 0.000 1.129 74 Y CB 1.288 39.689 38.460 -0.098 0.000 1.185 74 Y HN 0.480 nan 8.280 nan 0.000 0.476 75 G N 5.042 113.428 108.800 -0.689 0.000 2.675 75 G HA2 -0.211 3.749 3.960 0.001 0.000 0.686 75 G HA3 -0.211 3.749 3.960 0.001 0.000 0.686 75 G C 0.082 174.834 174.900 -0.245 0.000 1.215 75 G CA -0.326 44.492 45.100 -0.471 0.000 0.777 75 G HN 0.633 nan 8.290 nan 0.000 0.638 76 D N 0.280 120.568 120.400 -0.188 0.000 2.149 76 D HA -0.157 4.484 4.640 0.001 0.000 0.194 76 D C 2.464 178.724 176.300 -0.066 0.000 1.001 76 D CA 2.168 56.101 54.000 -0.112 0.000 0.849 76 D CB -0.014 40.736 40.800 -0.083 0.000 0.939 76 D HN 0.512 nan 8.370 nan 0.000 0.449 77 T N 1.174 115.699 114.554 -0.049 0.000 2.770 77 T HA -0.073 4.278 4.350 0.001 0.000 0.263 77 T C 1.711 176.409 174.700 -0.003 0.000 1.039 77 T CA 0.599 62.690 62.100 -0.015 0.000 1.142 77 T CB -0.089 68.780 68.868 0.003 0.000 0.868 77 T HN 0.055 nan 8.240 nan 0.000 0.435 78 N N 1.622 120.319 118.700 -0.006 0.000 2.069 78 N HA -0.084 4.656 4.740 0.001 0.000 0.191 78 N C 2.056 177.571 175.510 0.008 0.000 1.031 78 N CA 1.183 54.239 53.050 0.010 0.000 0.852 78 N CB -0.304 38.185 38.487 0.003 0.000 1.018 78 N HN 0.542 nan 8.380 nan 0.000 0.423 79 Q N 0.064 119.858 119.800 -0.010 0.000 2.167 79 Q HA 0.079 4.419 4.340 0.001 0.000 0.202 79 Q C 1.998 178.009 176.000 0.019 0.000 0.970 79 Q CA 1.167 56.992 55.803 0.037 0.000 0.855 79 Q CB -0.067 28.672 28.738 0.002 0.000 0.911 79 Q HN 0.375 nan 8.270 nan 0.000 0.438 80 A N 1.654 124.472 122.820 -0.004 0.000 1.930 80 A HA -0.167 4.153 4.320 0.001 0.000 0.217 80 A C 1.924 179.505 177.584 -0.006 0.000 1.175 80 A CA 1.211 53.243 52.037 -0.007 0.000 0.627 80 A CB -0.192 18.802 19.000 -0.011 0.000 0.815 80 A HN 0.145 nan 8.150 nan 0.000 0.443 81 K N -1.000 119.404 120.400 0.006 0.000 2.148 81 K HA -0.127 4.194 4.320 0.001 0.000 0.204 81 K C 2.085 178.703 176.600 0.030 0.000 1.050 81 K CA 1.095 57.391 56.287 0.016 0.000 0.942 81 K CB -0.496 32.026 32.500 0.037 0.000 0.724 81 K HN 0.566 nan 8.250 nan 0.000 0.446 82 C N 0.834 120.149 119.300 0.024 0.000 2.413 82 C HA -0.132 4.329 4.460 0.001 0.000 0.277 82 C C 2.878 177.861 174.990 -0.012 0.000 1.228 82 C CA 1.378 60.396 59.018 0.000 0.000 1.731 82 C CB -0.824 26.875 27.740 -0.068 0.000 2.042 82 C HN 0.563 nan 8.230 nan 0.000 0.468 83 A N 0.253 123.055 122.820 -0.030 0.000 1.902 83 A HA -0.214 4.106 4.320 0.001 0.000 0.217 83 A C 2.371 179.927 177.584 -0.047 0.000 1.181 83 A CA 1.871 53.887 52.037 -0.036 0.000 0.623 83 A CB -0.816 18.166 19.000 -0.030 0.000 0.818 83 A HN 0.742 nan 8.150 nan 0.000 0.443 84 R N -0.332 120.121 120.500 -0.078 0.000 2.083 84 R HA -0.195 4.145 4.340 0.001 0.000 0.237 84 R C 1.448 177.518 176.300 -0.383 0.000 1.137 84 R CA 2.091 58.073 56.100 -0.197 0.000 0.951 84 R CB -0.467 29.732 30.300 -0.167 0.000 0.851 84 R HN 0.442 nan 8.270 nan 0.000 0.434 85 D N 0.444 120.748 120.400 -0.160 0.000 2.097 85 D HA -0.132 4.508 4.640 0.001 0.000 0.195 85 D C 1.953 178.419 176.300 0.277 0.000 0.989 85 D CA 1.316 55.343 54.000 0.044 0.000 0.827 85 D CB -0.186 40.842 40.800 0.379 0.000 0.966 85 D HN 0.328 nan 8.370 nan 0.000 0.456 86 I N 0.278 120.981 120.570 0.223 0.000 2.286 86 I HA -0.234 3.936 4.170 0.001 0.000 0.248 86 I C 2.407 178.639 176.117 0.192 0.000 1.115 86 I CA 0.778 62.213 61.300 0.226 0.000 1.392 86 I CB -0.170 37.878 38.000 0.079 0.000 1.065 86 I HN -0.051 nan 8.210 nan 0.000 0.418 87 S N -0.085 115.663 115.700 0.081 0.000 2.383 87 S HA -0.216 4.255 4.470 0.001 0.000 0.227 87 S C 1.935 176.620 174.600 0.141 0.000 1.026 87 S CA 1.350 59.586 58.200 0.060 0.000 0.981 87 S CB -0.435 62.764 63.200 -0.003 0.000 0.818 87 S HN 0.513 nan 8.310 nan 0.000 0.472 88 H N -1.493 117.666 119.070 0.147 0.000 2.321 88 H HA -0.100 4.456 4.556 0.001 0.000 0.300 88 H C 1.960 177.418 175.328 0.217 0.000 1.087 88 H CA 1.967 58.121 56.048 0.177 0.000 1.319 88 H CB -0.231 29.642 29.762 0.185 0.000 1.379 88 H HN 0.447 nan 8.280 nan 0.000 0.501 89 Y N 0.211 120.688 120.300 0.294 0.000 2.128 89 Y HA -0.240 4.310 4.550 0.001 0.000 0.284 89 Y C 2.538 178.517 175.900 0.132 0.000 1.154 89 Y CA 0.994 59.224 58.100 0.217 0.000 1.149 89 Y CB -0.247 38.319 38.460 0.176 0.000 0.976 89 Y HN 0.139 nan 8.280 nan 0.000 0.505 90 L N 0.163 121.523 121.223 0.228 0.000 2.056 90 L HA -0.158 4.182 4.340 0.001 0.000 0.207 90 L C 2.489 179.304 176.870 -0.092 0.000 1.078 90 L CA 1.616 56.503 54.840 0.078 0.000 0.749 90 L CB -0.621 41.470 42.059 0.053 0.000 0.901 90 L HN 0.060 nan 8.230 nan 0.000 0.433 91 R N -1.604 118.775 120.500 -0.202 0.000 2.083 91 R HA -0.201 4.139 4.340 0.001 0.000 0.237 91 R C 2.193 177.876 176.300 -1.028 0.000 1.137 91 R CA 1.996 57.714 56.100 -0.637 0.000 0.951 91 R CB -0.374 29.515 30.300 -0.684 0.000 0.851 91 R HN 0.324 nan 8.270 nan 0.000 0.434 92 F N 0.094 119.772 119.950 -0.453 0.000 2.407 92 F HA -0.009 4.518 4.527 0.001 0.000 0.299 92 F C 1.927 177.619 175.800 -0.180 0.000 1.097 92 F CA 0.709 58.522 58.000 -0.311 0.000 1.422 92 F CB -0.045 38.859 39.000 -0.159 0.000 1.067 92 F HN 0.020 nan 8.300 nan 0.000 0.539 93 I N -0.277 120.286 120.570 -0.013 0.000 2.252 93 I HA -0.273 3.898 4.170 0.001 0.000 0.245 93 I C 2.628 178.647 176.117 -0.163 0.000 1.102 93 I CA 1.785 63.067 61.300 -0.029 0.000 1.385 93 I CB -0.734 37.318 38.000 0.087 0.000 1.064 93 I HN 0.196 nan 8.210 nan 0.000 0.414 94 T N -1.476 112.965 114.554 -0.189 0.000 2.867 94 T HA -0.201 4.150 4.350 0.001 0.000 0.268 94 T C 1.894 176.533 174.700 -0.102 0.000 1.057 94 T CA 1.113 63.116 62.100 -0.163 0.000 1.136 94 T CB -0.567 68.196 68.868 -0.176 0.000 0.874 94 T HN 0.162 nan 8.240 nan 0.000 0.466 95 Y N 2.265 122.435 120.300 -0.218 0.000 2.163 95 Y HA 0.066 4.617 4.550 0.001 0.000 0.288 95 Y C 3.223 178.991 175.900 -0.220 0.000 1.136 95 Y CA 0.281 58.249 58.100 -0.219 0.000 1.147 95 Y CB -1.106 37.197 38.460 -0.262 0.000 0.987 95 Y HN 0.268 nan 8.280 nan 0.000 0.509 96 S N 0.182 115.800 115.700 -0.137 0.000 2.368 96 S HA -0.143 4.327 4.470 0.001 0.000 0.224 96 S C 2.241 176.480 174.600 -0.601 0.000 1.029 96 S CA 1.036 58.994 58.200 -0.403 0.000 0.988 96 S CB -0.677 62.128 63.200 -0.658 0.000 0.838 96 S HN 0.310 nan 8.310 nan 0.000 0.462 97 L N 1.091 121.948 121.223 -0.610 0.000 1.990 97 L HA -0.138 4.202 4.340 0.001 0.000 0.213 97 L C 2.367 179.176 176.870 -0.102 0.000 1.072 97 L CA 1.146 55.814 54.840 -0.287 0.000 0.755 97 L CB -0.751 41.229 42.059 -0.132 0.000 0.889 97 L HN 0.195 nan 8.230 nan 0.000 0.432 98 V N -0.283 119.586 119.914 -0.075 0.000 2.515 98 V HA -0.239 3.881 4.120 0.001 0.000 0.250 98 V C 2.543 178.621 176.094 -0.027 0.000 1.058 98 V CA 1.690 63.975 62.300 -0.025 0.000 1.064 98 V CB -0.835 30.986 31.823 -0.005 0.000 0.675 98 V HN 0.494 nan 8.190 nan 0.000 0.461 99 A N -0.495 122.293 122.820 -0.053 0.000 2.119 99 A HA 0.335 4.655 4.320 0.001 0.000 0.216 99 A C 1.970 179.531 177.584 -0.038 0.000 1.152 99 A CA 1.095 53.106 52.037 -0.045 0.000 0.708 99 A CB -0.494 18.477 19.000 -0.048 0.000 0.805 99 A HN 1.293 nan 8.150 nan 0.000 0.460 100 G N -2.262 106.521 108.800 -0.029 0.000 2.182 100 G HA2 0.300 4.260 3.960 0.001 0.000 0.248 100 G HA3 0.300 4.260 3.960 0.001 0.000 0.248 100 G C 0.599 175.510 174.900 0.018 0.000 1.042 100 G CA 0.418 45.513 45.100 -0.008 0.000 0.775 100 G HN 1.989 nan 8.290 nan 0.000 0.501 101 G N -2.496 106.335 108.800 0.051 0.000 2.356 101 G HA2 0.660 4.621 3.960 0.001 0.000 0.294 101 G HA3 0.660 4.621 3.960 0.001 0.000 0.294 101 G C 0.562 175.512 174.900 0.083 0.000 1.423 101 G CA 0.796 45.942 45.100 0.076 0.000 0.806 101 G HN 1.339 nan 8.290 nan 0.000 0.527 102 T N -1.820 112.763 114.554 0.049 0.000 3.118 102 T HA 0.187 4.538 4.350 0.001 0.000 0.260 102 T C 2.386 177.109 174.700 0.037 0.000 1.139 102 T CA 1.695 63.775 62.100 -0.033 0.000 1.085 102 T CB 0.033 68.668 68.868 -0.389 0.000 0.934 102 T HN 1.317 nan 8.240 nan 0.000 0.518 103 G N 2.962 111.790 108.800 0.048 0.000 2.556 103 G HA2 -0.191 3.769 3.960 0.001 0.000 0.220 103 G HA3 -0.191 3.769 3.960 0.001 0.000 0.220 103 G C -0.571 174.420 174.900 0.150 0.000 1.156 103 G CA 0.933 46.082 45.100 0.083 0.000 0.766 103 G HN 0.474 nan 8.290 nan 0.000 0.583 104 P HA -0.029 nan 4.420 nan 0.000 0.216 104 P C 2.090 179.558 177.300 0.280 0.000 1.153 104 P CA 0.676 63.956 63.100 0.300 0.000 0.848 104 P CB -0.108 31.775 31.700 0.305 0.000 0.787 105 L N -0.686 120.658 121.223 0.201 0.000 2.056 105 L HA -0.166 4.175 4.340 0.001 0.000 0.207 105 L C 2.056 178.992 176.870 0.109 0.000 1.078 105 L CA 1.515 56.441 54.840 0.143 0.000 0.749 105 L CB -0.950 41.269 42.059 0.267 0.000 0.901 105 L HN -0.058 nan 8.230 nan 0.000 0.433 106 D N 0.068 120.570 120.400 0.170 0.000 2.104 106 D HA -0.195 4.445 4.640 0.001 0.000 0.194 106 D C 1.743 178.065 176.300 0.036 0.000 0.994 106 D CA 1.436 55.514 54.000 0.130 0.000 0.830 106 D CB -0.204 40.677 40.800 0.135 0.000 0.959 106 D HN 0.291 nan 8.370 nan 0.000 0.452 107 D N -1.222 119.208 120.400 0.051 0.000 2.194 107 D HA -0.057 4.584 4.640 0.001 0.000 0.204 107 D C 1.659 177.821 176.300 -0.230 0.000 0.964 107 D CA 0.743 54.704 54.000 -0.065 0.000 0.846 107 D CB -0.150 40.634 40.800 -0.028 0.000 0.962 107 D HN 0.369 nan 8.370 nan 0.000 0.490 108 Y N -0.751 119.362 120.300 -0.310 0.000 2.535 108 Y HA 0.324 4.875 4.550 0.001 0.000 0.266 108 Y C 1.985 177.533 175.900 -0.587 0.000 1.088 108 Y CA 0.079 57.851 58.100 -0.546 0.000 1.285 108 Y CB 0.827 38.616 38.460 -1.119 0.000 1.166 108 Y HN -0.116 nan 8.280 nan 0.000 0.525 109 I N -2.122 118.239 120.570 -0.349 0.000 3.570 109 I HA -0.065 4.106 4.170 0.001 0.000 0.270 109 I C 1.690 177.696 176.117 -0.184 0.000 1.162 109 I CA 0.296 61.392 61.300 -0.340 0.000 1.413 109 I CB -0.062 37.647 38.000 -0.486 0.000 1.437 109 I HN -0.153 nan 8.210 nan 0.000 0.457 110 V N 1.721 121.574 119.914 -0.102 0.000 2.379 110 V HA -0.012 4.109 4.120 0.001 0.000 0.245 110 V C 1.376 177.436 176.094 -0.057 0.000 1.044 110 V CA 0.967 63.235 62.300 -0.053 0.000 1.036 110 V CB -0.876 30.949 31.823 0.003 0.000 0.664 110 V HN 0.364 nan 8.190 nan 0.000 0.453 111 A N 0.371 123.152 122.820 -0.065 0.000 2.444 111 A HA 0.473 4.793 4.320 0.001 0.000 0.273 111 A C 1.472 179.012 177.584 -0.073 0.000 1.136 111 A CA 0.661 52.660 52.037 -0.064 0.000 0.799 111 A CB -0.630 18.326 19.000 -0.075 0.000 1.081 111 A HN 1.343 nan 8.150 nan 0.000 0.509 112 G N 1.477 110.246 108.800 -0.052 0.000 2.176 112 G HA2 -0.230 3.730 3.960 0.001 0.000 0.253 112 G HA3 -0.230 3.730 3.960 0.001 0.000 0.253 112 G C 0.812 175.693 174.900 -0.031 0.000 0.979 112 G CA 0.610 45.686 45.100 -0.039 0.000 0.641 112 G HN 1.375 nan 8.290 nan 0.000 0.530 113 L N 0.712 121.908 121.223 -0.045 0.000 1.989 113 L HA 0.098 4.438 4.340 0.001 0.000 0.211 113 L C 2.770 179.625 176.870 -0.025 0.000 1.071 113 L CA 3.122 57.935 54.840 -0.045 0.000 0.749 113 L CB -0.621 41.407 42.059 -0.051 0.000 0.890 113 L HN 0.429 nan 8.230 nan 0.000 0.431 114 R N -0.857 119.628 120.500 -0.024 0.000 2.075 114 R HA -0.166 4.174 4.340 0.001 0.000 0.232 114 R C 2.221 178.517 176.300 -0.007 0.000 1.126 114 R CA 1.257 57.345 56.100 -0.020 0.000 0.963 114 R CB -0.362 29.923 30.300 -0.025 0.000 0.858 114 R HN 0.396 nan 8.270 nan 0.000 0.435 115 E N 0.730 120.928 120.200 -0.004 0.000 2.051 115 E HA -0.147 4.203 4.350 0.001 0.000 0.192 115 E C 1.819 178.441 176.600 0.036 0.000 0.991 115 E CA 1.342 57.744 56.400 0.003 0.000 0.799 115 E CB -0.129 29.570 29.700 -0.002 0.000 0.748 115 E HN 0.037 nan 8.360 nan 0.000 0.449 116 V N 1.349 121.305 119.914 0.070 0.000 2.261 116 V HA -0.281 3.840 4.120 0.001 0.000 0.246 116 V C 1.968 178.203 176.094 0.234 0.000 1.047 116 V CA 2.124 64.533 62.300 0.182 0.000 1.015 116 V CB -0.744 31.158 31.823 0.132 0.000 0.642 116 V HN 0.326 nan 8.190 nan 0.000 0.446 117 N N -0.191 118.577 118.700 0.113 0.000 2.223 117 N HA -0.146 4.594 4.740 0.001 0.000 0.185 117 N C 1.920 177.469 175.510 0.065 0.000 1.016 117 N CA 1.179 54.285 53.050 0.093 0.000 0.863 117 N CB -0.442 38.050 38.487 0.008 0.000 0.983 117 N HN 0.420 nan 8.380 nan 0.000 0.429 118 R N 0.253 120.769 120.500 0.026 0.000 2.075 118 R HA -0.023 4.317 4.340 0.001 0.000 0.232 118 R C 1.516 177.801 176.300 -0.025 0.000 1.126 118 R CA 1.516 57.610 56.100 -0.010 0.000 0.963 118 R CB -0.168 30.118 30.300 -0.023 0.000 0.858 118 R HN 0.152 nan 8.270 nan 0.000 0.435 119 T N 0.037 114.560 114.554 -0.051 0.000 2.821 119 T HA -0.082 4.268 4.350 0.001 0.000 0.267 119 T C 0.984 175.489 174.700 -0.325 0.000 1.046 119 T CA 1.182 63.148 62.100 -0.222 0.000 1.139 119 T CB -0.123 68.541 68.868 -0.340 0.000 0.871 119 T HN 0.166 nan 8.240 nan 0.000 0.454 120 F N 1.341 121.313 119.950 0.037 0.000 2.693 120 F HA 0.348 4.875 4.527 0.001 0.000 0.303 120 F C 0.855 176.706 175.800 0.085 0.000 1.097 120 F CA -0.587 57.454 58.000 0.068 0.000 1.330 120 F CB -0.454 38.599 39.000 0.088 0.000 1.067 120 F HN 0.025 nan 8.300 nan 0.000 0.565 121 N N 1.480 120.270 118.700 0.149 0.000 2.740 121 N HA -0.197 4.543 4.740 0.001 0.000 0.248 121 N C -0.862 174.689 175.510 0.068 0.000 1.062 121 N CA 0.478 53.584 53.050 0.094 0.000 0.704 121 N CB -1.486 37.073 38.487 0.120 0.000 0.968 121 N HN 0.296 nan 8.380 nan 0.000 0.547 122 L N 0.721 121.956 121.223 0.020 0.000 2.264 122 L HA 0.290 4.631 4.340 0.001 0.000 0.289 122 L C 0.584 177.155 176.870 -0.499 0.000 1.044 122 L CA -0.461 54.293 54.840 -0.144 0.000 0.807 122 L CB 1.479 43.681 42.059 0.239 0.000 1.192 122 L HN -0.053 nan 8.230 nan 0.000 0.425 123 S N 4.664 119.534 115.700 -1.383 0.000 2.499 123 S HA 0.165 4.635 4.470 0.001 0.000 0.275 123 S C -1.436 172.795 174.600 -0.616 0.000 1.257 123 S CA -1.050 56.499 58.200 -1.085 0.000 1.050 123 S CB 1.081 63.361 63.200 -1.532 0.000 0.937 123 S HN 0.485 nan 8.310 nan 0.000 0.490 124 P HA -0.166 nan 4.420 nan 0.000 0.218 124 P C 1.648 178.950 177.300 0.003 0.000 1.148 124 P CA 1.258 64.351 63.100 -0.012 0.000 0.822 124 P CB -0.215 31.463 31.700 -0.037 0.000 0.784 125 S N -1.417 114.208 115.700 -0.124 0.000 2.374 125 S HA -0.207 4.263 4.470 0.001 0.000 0.227 125 S C 1.886 176.567 174.600 0.136 0.000 1.037 125 S CA 1.048 59.250 58.200 0.004 0.000 1.024 125 S CB -1.681 61.497 63.200 -0.037 0.000 0.861 125 S HN 0.085 nan 8.310 nan 0.000 0.456 126 W N 1.166 122.361 121.300 -0.176 0.000 2.335 126 W HA 0.024 4.684 4.660 0.001 0.000 0.311 126 W C 2.280 178.646 176.519 -0.255 0.000 1.213 126 W CA 0.302 57.492 57.345 -0.257 0.000 1.274 126 W CB -1.728 27.417 29.460 -0.525 0.000 1.148 126 W HN 0.395 nan 8.180 nan 0.000 0.498 127 Y N -0.210 120.166 120.300 0.127 0.000 2.263 127 Y HA -0.093 4.458 4.550 0.001 0.000 0.292 127 Y C 2.519 178.363 175.900 -0.094 0.000 1.130 127 Y CA 1.119 59.175 58.100 -0.073 0.000 1.179 127 Y CB -1.187 37.151 38.460 -0.203 0.000 0.998 127 Y HN -0.186 nan 8.280 nan 0.000 0.532 128 I N -0.099 120.545 120.570 0.123 0.000 2.163 128 I HA -0.292 3.878 4.170 0.001 0.000 0.243 128 I C 2.462 178.634 176.117 0.091 0.000 1.085 128 I CA 1.751 63.103 61.300 0.086 0.000 1.347 128 I CB -0.218 37.837 38.000 0.092 0.000 1.044 128 I HN 0.164 nan 8.210 nan 0.000 0.408 129 E N 1.321 121.604 120.200 0.139 0.000 2.077 129 E HA -0.197 4.154 4.350 0.001 0.000 0.193 129 E C 2.112 178.753 176.600 0.068 0.000 0.989 129 E CA 1.669 58.142 56.400 0.121 0.000 0.800 129 E CB -0.207 29.618 29.700 0.209 0.000 0.746 129 E HN 0.409 nan 8.360 nan 0.000 0.452 130 A N 0.437 123.273 122.820 0.028 0.000 1.908 130 A HA -0.163 4.158 4.320 0.001 0.000 0.218 130 A C 2.334 179.946 177.584 0.046 0.000 1.181 130 A CA 1.616 53.648 52.037 -0.009 0.000 0.627 130 A CB -0.808 18.148 19.000 -0.073 0.000 0.818 130 A HN 0.349 nan 8.150 nan 0.000 0.445 131 L N -0.930 120.310 121.223 0.028 0.000 2.093 131 L HA -0.171 4.169 4.340 0.001 0.000 0.208 131 L C 2.572 179.479 176.870 0.061 0.000 1.085 131 L CA 1.575 56.439 54.840 0.041 0.000 0.755 131 L CB -0.364 41.708 42.059 0.021 0.000 0.904 131 L HN 0.339 nan 8.230 nan 0.000 0.435 132 K N -1.161 119.277 120.400 0.064 0.000 2.097 132 K HA -0.222 4.099 4.320 0.001 0.000 0.206 132 K C 2.184 178.816 176.600 0.054 0.000 1.049 132 K CA 1.144 57.464 56.287 0.055 0.000 0.933 132 K CB -0.308 32.224 32.500 0.054 0.000 0.717 132 K HN 0.367 nan 8.250 nan 0.000 0.442 133 H N 1.133 120.198 119.070 -0.008 0.000 2.326 133 H HA -0.055 4.501 4.556 0.001 0.000 0.301 133 H C 2.026 177.349 175.328 -0.008 0.000 1.081 133 H CA 1.505 57.543 56.048 -0.017 0.000 1.334 133 H CB 0.034 29.774 29.762 -0.036 0.000 1.385 133 H HN 0.114 nan 8.280 nan 0.000 0.504 134 I N 0.857 121.476 120.570 0.081 0.000 2.208 134 I HA -0.282 3.888 4.170 0.001 0.000 0.245 134 I C 2.863 178.970 176.117 -0.017 0.000 1.097 134 I CA 1.306 62.627 61.300 0.035 0.000 1.363 134 I CB -0.264 37.782 38.000 0.076 0.000 1.051 134 I HN 0.205 nan 8.210 nan 0.000 0.413 135 K N 1.009 121.408 120.400 -0.001 0.000 2.057 135 K HA -0.171 4.150 4.320 0.001 0.000 0.207 135 K C 2.150 178.726 176.600 -0.040 0.000 1.049 135 K CA 1.623 57.909 56.287 -0.002 0.000 0.931 135 K CB -0.412 32.098 32.500 0.017 0.000 0.714 135 K HN 0.401 nan 8.250 nan 0.000 0.440 136 G N 1.591 110.341 108.800 -0.083 0.000 2.440 136 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 136 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 136 G C 1.453 176.276 174.900 -0.127 0.000 1.154 136 G CA 0.704 45.735 45.100 -0.114 0.000 0.767 136 G HN 0.198 nan 8.290 nan 0.000 0.552 137 K N 0.136 120.431 120.400 -0.174 0.000 2.103 137 K HA 0.078 4.398 4.320 0.001 0.000 0.204 137 K C 2.621 179.183 176.600 -0.062 0.000 1.052 137 K CA 0.510 56.717 56.287 -0.133 0.000 0.945 137 K CB -0.724 31.685 32.500 -0.151 0.000 0.722 137 K HN 0.266 nan 8.250 nan 0.000 0.443 138 V N 1.115 121.004 119.914 -0.041 0.000 2.490 138 V HA -0.156 3.964 4.120 0.001 0.000 0.250 138 V C 2.336 178.423 176.094 -0.011 0.000 1.061 138 V CA 2.033 64.325 62.300 -0.013 0.000 1.064 138 V CB -0.924 30.904 31.823 0.008 0.000 0.670 138 V HN 0.409 nan 8.190 nan 0.000 0.461 139 G N -0.487 108.301 108.800 -0.020 0.000 2.470 139 G HA2 -0.187 3.773 3.960 0.001 0.000 0.220 139 G HA3 -0.187 3.773 3.960 0.001 0.000 0.220 139 G C 1.557 176.448 174.900 -0.015 0.000 1.121 139 G CA 1.185 46.276 45.100 -0.015 0.000 0.766 139 G HN 0.588 nan 8.290 nan 0.000 0.553 140 S N -0.463 115.225 115.700 -0.021 0.000 2.535 140 S HA 0.100 4.571 4.470 0.001 0.000 0.214 140 S C 1.900 176.493 174.600 -0.011 0.000 0.980 140 S CA 0.102 58.292 58.200 -0.017 0.000 0.907 140 S CB 0.370 63.557 63.200 -0.023 0.000 0.790 140 S HN 0.502 nan 8.310 nan 0.000 0.510 141 Q N 0.207 120.001 119.800 -0.009 0.000 2.373 141 Q HA 0.360 4.700 4.340 0.001 0.000 0.210 141 Q C -0.007 175.994 176.000 0.002 0.000 0.913 141 Q CA 0.498 56.299 55.803 -0.003 0.000 0.911 141 Q CB 0.464 29.201 28.738 -0.003 0.000 1.040 141 Q HN 0.385 nan 8.270 nan 0.000 0.521 142 L N -0.048 121.177 121.223 0.004 0.000 2.333 142 L HA 0.551 4.891 4.340 0.001 0.000 0.263 142 L C -0.427 176.447 176.870 0.007 0.000 1.014 142 L CA -0.782 54.063 54.840 0.009 0.000 0.820 142 L CB 2.237 44.305 42.059 0.016 0.000 1.352 142 L HN -0.009 nan 8.230 nan 0.000 0.421 143 S N -0.566 115.140 115.700 0.009 0.000 2.671 143 S HA 0.914 5.385 4.470 0.001 0.000 0.277 143 S C -0.032 174.574 174.600 0.011 0.000 1.165 143 S CA -0.151 58.054 58.200 0.008 0.000 0.822 143 S CB 1.602 64.805 63.200 0.006 0.000 1.150 143 S HN 1.290 nan 8.310 nan 0.000 0.479 144 G N 1.196 110.002 108.800 0.010 0.000 2.566 144 G HA2 -0.268 3.693 3.960 0.001 0.000 0.280 144 G HA3 -0.268 3.693 3.960 0.001 0.000 0.280 144 G C 0.515 175.423 174.900 0.014 0.000 1.225 144 G CA 0.724 45.831 45.100 0.011 0.000 0.966 144 G HN 0.773 nan 8.290 nan 0.000 0.560 145 Q N 0.922 120.732 119.800 0.016 0.000 2.172 145 Q HA 0.026 4.366 4.340 0.001 0.000 0.200 145 Q C 0.483 176.500 176.000 0.028 0.000 0.964 145 Q CA 2.210 58.025 55.803 0.019 0.000 0.855 145 Q CB -1.266 27.484 28.738 0.020 0.000 0.918 145 Q HN 0.482 nan 8.270 nan 0.000 0.444 146 P HA -0.172 nan 4.420 nan 0.000 0.215 146 P C 1.610 178.934 177.300 0.040 0.000 1.157 146 P CA 0.892 64.014 63.100 0.037 0.000 0.874 146 P CB -0.101 31.616 31.700 0.029 0.000 0.790 147 L N -0.831 120.409 121.223 0.029 0.000 2.017 147 L HA -0.144 4.197 4.340 0.001 0.000 0.208 147 L C 2.098 178.986 176.870 0.029 0.000 1.073 147 L CA 2.218 57.075 54.840 0.027 0.000 0.745 147 L CB -1.693 40.376 42.059 0.017 0.000 0.894 147 L HN -0.043 nan 8.230 nan 0.000 0.432 148 T N -0.548 114.019 114.554 0.021 0.000 2.720 148 T HA -0.157 4.194 4.350 0.001 0.000 0.268 148 T C 1.754 176.459 174.700 0.009 0.000 1.037 148 T CA 1.427 63.532 62.100 0.010 0.000 1.144 148 T CB -0.171 68.699 68.868 0.003 0.000 0.864 148 T HN 0.372 nan 8.240 nan 0.000 0.444 149 E N 1.092 121.314 120.200 0.036 0.000 2.031 149 E HA -0.089 4.262 4.350 0.001 0.000 0.193 149 E C 2.639 179.327 176.600 0.147 0.000 0.994 149 E CA 1.289 57.738 56.400 0.082 0.000 0.800 149 E CB -0.544 29.233 29.700 0.127 0.000 0.752 149 E HN 0.487 nan 8.360 nan 0.000 0.447 150 A N 2.024 124.923 122.820 0.130 0.000 1.883 150 A HA -0.231 4.090 4.320 0.001 0.000 0.217 150 A C 1.970 179.631 177.584 0.129 0.000 1.186 150 A CA 1.814 53.939 52.037 0.146 0.000 0.624 150 A CB -0.623 18.430 19.000 0.088 0.000 0.822 150 A HN 0.168 nan 8.150 nan 0.000 0.444 151 N N 0.304 119.046 118.700 0.071 0.000 2.166 151 N HA -0.106 4.634 4.740 0.001 0.000 0.186 151 N C 1.849 177.380 175.510 0.034 0.000 1.019 151 N CA 1.498 54.579 53.050 0.050 0.000 0.856 151 N CB -0.581 37.921 38.487 0.026 0.000 0.993 151 N HN 0.493 nan 8.380 nan 0.000 0.426 152 A N 0.200 123.002 122.820 -0.031 0.000 1.877 152 A HA -0.152 4.168 4.320 0.001 0.000 0.216 152 A C 1.842 179.342 177.584 -0.140 0.000 1.186 152 A CA 1.191 53.136 52.037 -0.153 0.000 0.620 152 A CB -0.923 17.867 19.000 -0.350 0.000 0.822 152 A HN 0.311 nan 8.150 nan 0.000 0.443 153 Y N -0.257 120.093 120.300 0.084 0.000 2.314 153 Y HA -0.003 4.548 4.550 0.001 0.000 0.293 153 Y C 2.155 178.165 175.900 0.183 0.000 1.129 153 Y CA 0.858 59.032 58.100 0.123 0.000 1.201 153 Y CB -0.413 38.091 38.460 0.074 0.000 0.999 153 Y HN 0.213 nan 8.280 nan 0.000 0.541 154 I N -0.202 120.523 120.570 0.258 0.000 2.202 154 I HA -0.280 3.891 4.170 0.001 0.000 0.242 154 I C 1.749 177.968 176.117 0.170 0.000 1.091 154 I CA 1.447 62.866 61.300 0.199 0.000 1.368 154 I CB -0.289 37.792 38.000 0.135 0.000 1.058 154 I HN 0.129 nan 8.210 nan 0.000 0.410 155 D N -0.003 120.478 120.400 0.135 0.000 2.144 155 D HA -0.216 4.424 4.640 0.001 0.000 0.200 155 D C 1.913 178.292 176.300 0.132 0.000 0.978 155 D CA 1.162 55.225 54.000 0.104 0.000 0.833 155 D CB -0.337 40.504 40.800 0.069 0.000 0.961 155 D HN 0.318 nan 8.370 nan 0.000 0.470 156 Y N 1.293 121.626 120.300 0.056 0.000 2.114 156 Y HA -0.316 4.235 4.550 0.000 0.000 0.282 156 Y C 2.426 178.391 175.900 0.108 0.000 1.165 156 Y CA 1.244 59.386 58.100 0.071 0.000 1.148 156 Y CB -0.472 38.045 38.460 0.094 0.000 0.972 156 Y HN 0.020 nan 8.280 nan 0.000 0.504 157 C N 0.030 119.460 119.300 0.218 0.000 2.432 157 C HA -0.187 4.273 4.460 0.001 0.000 0.277 157 C C 2.773 177.816 174.990 0.089 0.000 1.249 157 C CA 1.195 60.328 59.018 0.192 0.000 1.725 157 C CB -1.439 26.502 27.740 0.336 0.000 2.028 157 C HN 0.595 nan 8.230 nan 0.000 0.477 158 I N 1.319 121.935 120.570 0.077 0.000 2.194 158 I HA -0.252 3.919 4.170 0.001 0.000 0.246 158 I C 2.449 178.569 176.117 0.005 0.000 1.093 158 I CA 1.533 62.858 61.300 0.042 0.000 1.355 158 I CB -0.628 37.401 38.000 0.048 0.000 1.046 158 I HN 0.481 nan 8.210 nan 0.000 0.413 159 N N 0.823 119.506 118.700 -0.029 0.000 2.188 159 N HA -0.120 4.621 4.740 0.001 0.000 0.184 159 N C 1.899 177.343 175.510 -0.110 0.000 1.018 159 N CA 1.520 54.528 53.050 -0.070 0.000 0.858 159 N CB -0.088 38.340 38.487 -0.099 0.000 0.989 159 N HN 0.341 nan 8.380 nan 0.000 0.426 160 A N 0.823 123.542 122.820 -0.169 0.000 2.019 160 A HA -0.036 4.284 4.320 0.001 0.000 0.219 160 A C 2.114 179.662 177.584 -0.059 0.000 1.164 160 A CA 0.843 52.787 52.037 -0.155 0.000 0.644 160 A CB -0.383 18.502 19.000 -0.192 0.000 0.805 160 A HN 0.222 nan 8.150 nan 0.000 0.449 161 L N -0.431 120.780 121.223 -0.020 0.000 2.567 161 L HA 0.095 4.435 4.340 0.001 0.000 0.225 161 L C 0.645 177.509 176.870 -0.010 0.000 1.119 161 L CA -0.182 54.658 54.840 0.000 0.000 0.871 161 L CB 0.125 42.203 42.059 0.031 0.000 1.036 161 L HN 0.197 nan 8.230 nan 0.000 0.459 162 S N 0.000 115.689 115.700 -0.019 0.000 2.498 162 S HA 0.000 4.470 4.470 0.001 0.000 0.327 162 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 162 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 162 S HN 0.000 nan 8.310 nan 0.000 0.517