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 2avu_1_A DATA FIRST_RESID 3 DATA SEQUENCE TSELLKHIYD INLSYLLLAQ RLIVQDKASA MFRLGINEEM ATTLAALTLP DATA SEQUENCE QMVKLAETNQ LVCHFRFDSH QTITQL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.000 3 T C 0.000 174.711 174.700 0.019 0.000 0.000 3 T CA 0.000 62.112 62.100 0.020 0.000 0.000 3 T CB 0.000 68.885 68.868 0.029 0.000 0.000 4 S N 2.141 117.848 115.700 0.013 0.000 4.158 4 S HA -0.438 4.030 4.470 -0.004 0.000 0.535 4 S C 1.500 176.106 174.600 0.009 0.000 1.843 4 S CA 3.754 61.955 58.200 0.001 0.000 4.225 4 S CB -2.228 60.964 63.200 -0.014 0.000 0.460 4 S HN 1.154 nan 8.310 nan 0.000 0.454 5 E N 1.835 122.036 120.200 0.001 0.000 2.315 5 E HA -0.215 4.133 4.350 -0.004 0.000 0.215 5 E C 1.208 177.861 176.600 0.090 0.000 1.069 5 E CA 1.997 58.387 56.400 -0.016 0.000 0.859 5 E CB -0.790 28.922 29.700 0.020 0.000 0.743 5 E HN 0.772 nan 8.360 nan 0.000 0.469 6 L N 0.902 122.206 121.223 0.136 0.000 2.865 6 L HA 0.266 4.604 4.340 -0.004 0.000 0.233 6 L C 0.420 177.356 176.870 0.109 0.000 1.320 6 L CA -0.253 54.694 54.840 0.179 0.000 1.225 6 L CB 0.448 42.575 42.059 0.114 0.000 1.542 6 L HN 0.229 nan 8.230 nan 0.000 0.432 7 L N -0.925 120.357 121.223 0.098 0.000 1.967 7 L HA 0.026 4.364 4.340 -0.004 0.000 0.222 7 L C 1.763 178.679 176.870 0.076 0.000 1.189 7 L CA 0.819 55.700 54.840 0.069 0.000 1.303 7 L CB -0.272 41.803 42.059 0.027 0.000 2.607 7 L HN 0.146 nan 8.230 nan 0.000 0.524 8 K N -0.657 119.751 120.400 0.015 0.000 2.057 8 K HA -0.169 4.149 4.320 -0.004 0.000 0.207 8 K C 1.884 178.517 176.600 0.055 0.000 1.049 8 K CA 1.735 58.017 56.287 -0.009 0.000 0.931 8 K CB -0.153 32.265 32.500 -0.137 0.000 0.714 8 K HN 0.447 nan 8.250 nan 0.000 0.440 9 H N 0.553 119.680 119.070 0.095 0.000 2.267 9 H HA -0.131 4.423 4.556 -0.004 0.000 0.297 9 H C 2.312 177.686 175.328 0.077 0.000 1.080 9 H CA 1.802 57.895 56.048 0.075 0.000 1.278 9 H CB -0.323 29.466 29.762 0.045 0.000 1.365 9 H HN 0.148 nan 8.280 nan 0.000 0.489 10 I N 0.549 121.243 120.570 0.206 0.000 2.185 10 I HA -0.323 3.845 4.170 -0.004 0.000 0.246 10 I C 2.543 178.742 176.117 0.136 0.000 1.088 10 I CA 1.305 62.684 61.300 0.131 0.000 1.347 10 I CB -0.753 37.308 38.000 0.101 0.000 1.041 10 I HN 0.226 nan 8.210 nan 0.000 0.415 11 Y N 1.605 121.927 120.300 0.036 0.000 2.114 11 Y HA -0.299 4.250 4.550 -0.003 0.000 0.284 11 Y C 2.275 178.195 175.900 0.033 0.000 1.143 11 Y CA 1.939 60.053 58.100 0.023 0.000 1.135 11 Y CB -0.552 37.911 38.460 0.005 0.000 0.980 11 Y HN 0.196 nan 8.280 nan 0.000 0.499 12 D N 0.511 120.879 120.400 -0.053 0.000 2.106 12 D HA -0.238 4.400 4.640 -0.004 0.000 0.191 12 D C 2.176 178.410 176.300 -0.109 0.000 0.997 12 D CA 2.019 55.931 54.000 -0.146 0.000 0.834 12 D CB -0.770 40.050 40.800 0.032 0.000 0.956 12 D HN 0.530 nan 8.370 nan 0.000 0.448 13 I N 0.775 121.344 120.570 -0.002 0.000 2.361 13 I HA -0.235 3.933 4.170 -0.004 0.000 0.251 13 I C 1.485 177.609 176.117 0.013 0.000 1.133 13 I CA 1.516 62.830 61.300 0.024 0.000 1.413 13 I CB -0.319 37.712 38.000 0.050 0.000 1.073 13 I HN -0.012 nan 8.210 nan 0.000 0.424 14 N N -0.090 118.589 118.700 -0.034 0.000 2.080 14 N HA -0.179 4.559 4.740 -0.004 0.000 0.189 14 N C 1.804 177.295 175.510 -0.033 0.000 1.036 14 N CA 1.386 54.422 53.050 -0.024 0.000 0.846 14 N CB -0.288 38.185 38.487 -0.025 0.000 1.015 14 N HN 0.327 nan 8.380 nan 0.000 0.423 15 L N 1.041 122.147 121.223 -0.195 0.000 2.012 15 L HA -0.125 4.213 4.340 -0.004 0.000 0.210 15 L C 2.313 179.125 176.870 -0.096 0.000 1.073 15 L CA 1.633 56.351 54.840 -0.204 0.000 0.748 15 L CB -1.156 40.631 42.059 -0.454 0.000 0.891 15 L HN 0.028 nan 8.230 nan 0.000 0.431 16 S N -1.770 113.877 115.700 -0.088 0.000 2.365 16 S HA -0.318 4.150 4.470 -0.004 0.000 0.225 16 S C 2.050 176.657 174.600 0.012 0.000 1.039 16 S CA 1.780 59.962 58.200 -0.031 0.000 1.033 16 S CB -0.679 62.517 63.200 -0.007 0.000 0.887 16 S HN 0.653 nan 8.310 nan 0.000 0.447 17 Y N 1.638 121.904 120.300 -0.055 0.000 2.114 17 Y HA -0.078 4.470 4.550 -0.002 0.000 0.284 17 Y C 2.069 177.945 175.900 -0.040 0.000 1.143 17 Y CA 1.796 59.873 58.100 -0.038 0.000 1.135 17 Y CB -0.460 37.979 38.460 -0.035 0.000 0.980 17 Y HN 0.227 nan 8.280 nan 0.000 0.499 18 L N -0.518 120.776 121.223 0.117 0.000 2.043 18 L HA -0.294 4.043 4.340 -0.004 0.000 0.212 18 L C 2.451 179.282 176.870 -0.066 0.000 1.075 18 L CA 1.442 56.303 54.840 0.035 0.000 0.752 18 L CB -0.632 41.457 42.059 0.050 0.000 0.891 18 L HN 0.343 nan 8.230 nan 0.000 0.432 19 L N -1.080 120.103 121.223 -0.067 0.000 2.017 19 L HA -0.256 4.082 4.340 -0.004 0.000 0.208 19 L C 2.519 179.326 176.870 -0.106 0.000 1.073 19 L CA 0.935 55.732 54.840 -0.072 0.000 0.745 19 L CB -0.388 41.637 42.059 -0.056 0.000 0.894 19 L HN 0.210 nan 8.230 nan 0.000 0.432 20 L N -0.063 121.069 121.223 -0.150 0.000 2.012 20 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 20 L C 2.665 179.404 176.870 -0.220 0.000 1.073 20 L CA 2.015 56.748 54.840 -0.179 0.000 0.748 20 L CB -0.597 41.330 42.059 -0.221 0.000 0.891 20 L HN 0.200 nan 8.230 nan 0.000 0.431 21 A N -1.458 121.161 122.820 -0.336 0.000 1.940 21 A HA -0.309 4.009 4.320 -0.004 0.000 0.219 21 A C 2.286 179.787 177.584 -0.138 0.000 1.176 21 A CA 2.041 53.912 52.037 -0.277 0.000 0.631 21 A CB -0.646 18.171 19.000 -0.304 0.000 0.814 21 A HN 0.643 nan 8.150 nan 0.000 0.446 22 Q N -1.078 118.656 119.800 -0.110 0.000 2.079 22 Q HA -0.164 4.174 4.340 -0.004 0.000 0.200 22 Q C 2.390 178.355 176.000 -0.057 0.000 0.974 22 Q CA 1.471 57.235 55.803 -0.064 0.000 0.840 22 Q CB -0.108 28.602 28.738 -0.048 0.000 0.898 22 Q HN 0.697 nan 8.270 nan 0.000 0.430 23 R N -0.193 120.267 120.500 -0.067 0.000 2.083 23 R HA -0.181 4.157 4.340 -0.004 0.000 0.237 23 R C 1.996 178.267 176.300 -0.048 0.000 1.137 23 R CA 1.287 57.355 56.100 -0.052 0.000 0.951 23 R CB -0.138 30.129 30.300 -0.056 0.000 0.851 23 R HN 0.190 nan 8.270 nan 0.000 0.434 24 L N 0.738 121.924 121.223 -0.062 0.000 2.141 24 L HA -0.100 4.238 4.340 -0.004 0.000 0.209 24 L C 2.127 178.976 176.870 -0.035 0.000 1.094 24 L CA 1.440 56.251 54.840 -0.049 0.000 0.763 24 L CB -0.412 41.611 42.059 -0.060 0.000 0.908 24 L HN 0.280 nan 8.230 nan 0.000 0.437 25 I N -0.824 119.723 120.570 -0.038 0.000 2.252 25 I HA -0.235 3.933 4.170 -0.004 0.000 0.245 25 I C 2.381 178.487 176.117 -0.018 0.000 1.102 25 I CA 1.372 62.658 61.300 -0.024 0.000 1.385 25 I CB -0.403 37.583 38.000 -0.024 0.000 1.064 25 I HN 0.227 nan 8.210 nan 0.000 0.414 26 V N -1.111 118.791 119.914 -0.021 0.000 2.515 26 V HA -0.268 3.850 4.120 -0.004 0.000 0.250 26 V C 2.283 178.368 176.094 -0.014 0.000 1.058 26 V CA 1.726 64.016 62.300 -0.016 0.000 1.064 26 V CB -0.933 30.880 31.823 -0.017 0.000 0.675 26 V HN 0.511 nan 8.190 nan 0.000 0.461 27 Q N 0.234 120.023 119.800 -0.017 0.000 2.079 27 Q HA -0.121 4.217 4.340 -0.004 0.000 0.200 27 Q C 0.503 176.496 176.000 -0.012 0.000 0.974 27 Q CA 1.774 57.568 55.803 -0.015 0.000 0.840 27 Q CB 0.253 28.981 28.738 -0.018 0.000 0.898 27 Q HN 0.819 nan 8.270 nan 0.000 0.430 28 D N -0.905 119.488 120.400 -0.011 0.000 2.251 28 D HA 0.026 4.664 4.640 -0.004 0.000 0.210 28 D C -0.434 175.865 176.300 -0.001 0.000 1.304 28 D CA -0.090 53.906 54.000 -0.007 0.000 0.912 28 D CB 0.889 41.684 40.800 -0.009 0.000 1.553 28 D HN 0.083 nan 8.370 nan 0.000 0.526 29 K N 2.150 122.550 120.400 0.001 0.000 2.063 29 K HA -0.140 4.178 4.320 -0.004 0.000 0.208 29 K C 1.841 178.452 176.600 0.020 0.000 1.048 29 K CA 1.674 57.966 56.287 0.007 0.000 0.928 29 K CB 0.089 32.592 32.500 0.006 0.000 0.713 29 K HN 0.412 nan 8.250 nan 0.000 0.442 30 A N 0.785 123.616 122.820 0.019 0.000 1.849 30 A HA -0.228 4.090 4.320 -0.004 0.000 0.217 30 A C 2.237 179.854 177.584 0.055 0.000 1.202 30 A CA 2.477 54.533 52.037 0.032 0.000 0.629 30 A CB -1.021 17.989 19.000 0.016 0.000 0.834 30 A HN 0.392 nan 8.150 nan 0.000 0.447 31 S N -0.216 115.503 115.700 0.032 0.000 2.348 31 S HA -0.044 4.424 4.470 -0.004 0.000 0.221 31 S C 2.365 177.018 174.600 0.089 0.000 1.033 31 S CA 1.342 59.567 58.200 0.042 0.000 1.010 31 S CB -0.719 62.480 63.200 -0.002 0.000 0.891 31 S HN 0.892 nan 8.310 nan 0.000 0.442 32 A N 1.864 124.711 122.820 0.046 0.000 1.927 32 A HA -0.222 4.095 4.320 -0.004 0.000 0.220 32 A C 2.170 179.785 177.584 0.052 0.000 1.185 32 A CA 2.011 54.067 52.037 0.031 0.000 0.639 32 A CB -0.794 18.209 19.000 0.004 0.000 0.820 32 A HN 0.504 nan 8.150 nan 0.000 0.451 33 M N -2.662 116.976 119.600 0.063 0.000 2.159 33 M HA -0.092 4.386 4.480 -0.004 0.000 0.263 33 M C 2.117 178.463 176.300 0.076 0.000 1.063 33 M CA 1.704 57.038 55.300 0.057 0.000 1.110 33 M CB -0.357 32.276 32.600 0.054 0.000 1.374 33 M HN 0.566 nan 8.290 nan 0.000 0.411 34 F N 0.737 120.677 119.950 -0.016 0.000 2.074 34 F HA -0.047 4.480 4.527 -0.001 0.000 0.290 34 F C 2.562 178.346 175.800 -0.026 0.000 1.118 34 F CA 1.436 59.425 58.000 -0.019 0.000 1.199 34 F CB -0.395 38.595 39.000 -0.016 0.000 1.012 34 F HN -0.125 nan 8.300 nan 0.000 0.472 35 R N 0.297 121.017 120.500 0.366 0.000 2.153 35 R HA -0.217 4.121 4.340 -0.004 0.000 0.252 35 R C 2.068 178.404 176.300 0.059 0.000 1.158 35 R CA 2.099 58.321 56.100 0.202 0.000 0.975 35 R CB -0.816 29.550 30.300 0.110 0.000 0.871 35 R HN 0.398 nan 8.270 nan 0.000 0.450 36 L N -1.600 119.644 121.223 0.034 0.000 2.463 36 L HA 0.191 4.529 4.340 -0.004 0.000 0.219 36 L C 0.967 177.840 176.870 0.005 0.000 1.088 36 L CA 0.426 55.285 54.840 0.033 0.000 0.849 36 L CB 0.205 42.277 42.059 0.023 0.000 1.012 36 L HN 0.353 nan 8.230 nan 0.000 0.468 37 G N 2.193 110.956 108.800 -0.062 0.000 2.401 37 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.283 37 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.283 37 G C -0.235 174.633 174.900 -0.054 0.000 1.117 37 G CA 0.386 45.421 45.100 -0.108 0.000 1.051 37 G HN 0.422 nan 8.290 nan 0.000 0.510 38 I N -2.721 117.828 120.570 -0.036 0.000 3.006 38 I HA 0.704 4.871 4.170 -0.004 0.000 0.306 38 I C -0.074 176.036 176.117 -0.012 0.000 1.250 38 I CA -1.681 59.609 61.300 -0.016 0.000 0.996 38 I CB 1.854 39.856 38.000 0.005 0.000 1.261 38 I HN 0.193 nan 8.210 nan 0.000 0.442 39 N N 1.348 120.044 118.700 -0.008 0.000 2.379 39 N HA 0.129 4.867 4.740 -0.004 0.000 0.260 39 N C 0.526 176.038 175.510 0.004 0.000 1.254 39 N CA -0.437 52.611 53.050 -0.003 0.000 0.958 39 N CB 0.649 39.134 38.487 -0.004 0.000 1.208 39 N HN 0.876 nan 8.380 nan 0.000 0.532 40 E N -0.554 119.650 120.200 0.006 0.000 2.110 40 E HA -0.238 4.110 4.350 -0.004 0.000 0.193 40 E C 0.972 177.575 176.600 0.005 0.000 0.988 40 E CA 1.031 57.435 56.400 0.007 0.000 0.804 40 E CB 0.015 29.720 29.700 0.008 0.000 0.745 40 E HN 0.649 nan 8.360 nan 0.000 0.458 41 E N 0.082 120.284 120.200 0.003 0.000 2.077 41 E HA -0.222 4.126 4.350 -0.004 0.000 0.193 41 E C 2.037 178.639 176.600 0.003 0.000 0.989 41 E CA 1.172 57.574 56.400 0.003 0.000 0.800 41 E CB -0.157 29.544 29.700 0.002 0.000 0.746 41 E HN 0.265 nan 8.360 nan 0.000 0.452 42 M N 1.405 121.007 119.600 0.003 0.000 2.065 42 M HA -0.138 4.340 4.480 -0.004 0.000 0.259 42 M C 2.247 178.550 176.300 0.006 0.000 1.071 42 M CA 2.009 57.312 55.300 0.005 0.000 1.109 42 M CB -0.631 31.972 32.600 0.005 0.000 1.313 42 M HN 0.047 nan 8.290 nan 0.000 0.408 43 A N -1.145 121.678 122.820 0.005 0.000 1.927 43 A HA -0.233 4.085 4.320 -0.004 0.000 0.220 43 A C 2.234 179.818 177.584 0.001 0.000 1.185 43 A CA 2.623 54.662 52.037 0.003 0.000 0.639 43 A CB -1.599 17.404 19.000 0.004 0.000 0.820 43 A HN 0.640 nan 8.150 nan 0.000 0.451 44 T N -0.370 114.185 114.554 0.002 0.000 2.708 44 T HA -0.115 4.233 4.350 -0.004 0.000 0.266 44 T C 1.996 176.696 174.700 0.001 0.000 1.037 44 T CA 1.970 64.071 62.100 0.001 0.000 1.146 44 T CB -0.571 68.298 68.868 0.002 0.000 0.865 44 T HN 0.593 nan 8.240 nan 0.000 0.435 45 T N 2.306 116.861 114.554 0.002 0.000 2.915 45 T HA 0.101 4.448 4.350 -0.004 0.000 0.269 45 T C 1.935 176.637 174.700 0.004 0.000 1.071 45 T CA 0.693 62.795 62.100 0.003 0.000 1.132 45 T CB -0.289 68.581 68.868 0.004 0.000 0.878 45 T HN 0.248 nan 8.240 nan 0.000 0.479 46 L N 0.570 121.795 121.223 0.004 0.000 2.095 46 L HA 0.055 4.392 4.340 -0.004 0.000 0.204 46 L C 3.092 179.959 176.870 -0.004 0.000 1.080 46 L CA 1.000 55.842 54.840 0.003 0.000 0.759 46 L CB -0.708 41.354 42.059 0.005 0.000 0.914 46 L HN 0.233 nan 8.230 nan 0.000 0.439 47 A N 0.330 123.146 122.820 -0.007 0.000 1.940 47 A HA -0.189 4.129 4.320 -0.004 0.000 0.219 47 A C 2.531 180.111 177.584 -0.006 0.000 1.176 47 A CA 1.746 53.777 52.037 -0.010 0.000 0.631 47 A CB -0.607 18.387 19.000 -0.009 0.000 0.814 47 A HN 0.405 nan 8.150 nan 0.000 0.446 48 A N -0.048 122.770 122.820 -0.003 0.000 1.902 48 A HA 0.100 4.418 4.320 -0.004 0.000 0.217 48 A C 1.207 178.792 177.584 0.001 0.000 1.181 48 A CA 0.621 52.658 52.037 -0.001 0.000 0.623 48 A CB -0.782 18.219 19.000 0.001 0.000 0.818 48 A HN 0.501 nan 8.150 nan 0.000 0.443 49 L N 0.808 122.032 121.223 0.002 0.000 2.586 49 L HA 0.001 4.339 4.340 -0.004 0.000 0.307 49 L C 0.885 177.758 176.870 0.004 0.000 1.274 49 L CA 0.705 55.548 54.840 0.005 0.000 0.857 49 L CB -0.237 41.826 42.059 0.007 0.000 1.099 49 L HN 0.557 nan 8.230 nan 0.000 0.525 50 T N -1.003 113.555 114.554 0.007 0.000 2.912 50 T HA 0.387 4.735 4.350 -0.004 0.000 0.288 50 T C 1.161 175.868 174.700 0.012 0.000 1.030 50 T CA -0.996 61.109 62.100 0.008 0.000 1.020 50 T CB 1.688 70.561 68.868 0.008 0.000 1.056 50 T HN 0.489 nan 8.240 nan 0.000 0.480 51 L N 1.178 122.408 121.223 0.012 0.000 2.010 51 L HA -0.112 4.226 4.340 -0.004 0.000 0.219 51 L C -0.575 176.312 176.870 0.030 0.000 1.077 51 L CA 2.132 56.983 54.840 0.018 0.000 0.773 51 L CB -1.435 40.635 42.059 0.018 0.000 0.892 51 L HN 0.580 nan 8.230 nan 0.000 0.436 52 P HA -0.191 nan 4.420 nan 0.000 0.215 52 P C 1.467 178.788 177.300 0.035 0.000 1.157 52 P CA 1.305 64.425 63.100 0.033 0.000 0.868 52 P CB -0.021 31.693 31.700 0.023 0.000 0.788 53 Q N -1.393 118.423 119.800 0.026 0.000 2.124 53 Q HA -0.139 4.199 4.340 -0.004 0.000 0.202 53 Q C 2.197 178.217 176.000 0.032 0.000 0.977 53 Q CA 1.416 57.235 55.803 0.026 0.000 0.850 53 Q CB -0.517 28.232 28.738 0.018 0.000 0.901 53 Q HN 0.312 nan 8.270 nan 0.000 0.429 54 M N -0.230 119.389 119.600 0.031 0.000 2.099 54 M HA -0.157 4.321 4.480 -0.004 0.000 0.262 54 M C 2.174 178.507 176.300 0.055 0.000 1.067 54 M CA 1.103 56.422 55.300 0.032 0.000 1.124 54 M CB -0.064 32.544 32.600 0.015 0.000 1.353 54 M HN 0.007 nan 8.290 nan 0.000 0.410 55 V N 0.435 120.398 119.914 0.081 0.000 2.688 55 V HA -0.284 3.834 4.120 -0.004 0.000 0.256 55 V C 2.175 178.354 176.094 0.141 0.000 1.084 55 V CA 1.599 63.999 62.300 0.166 0.000 1.103 55 V CB -0.818 31.112 31.823 0.177 0.000 0.688 55 V HN 0.435 nan 8.190 nan 0.000 0.480 56 K N -0.400 120.048 120.400 0.081 0.000 2.031 56 K HA -0.034 4.284 4.320 -0.004 0.000 0.205 56 K C 2.157 178.793 176.600 0.060 0.000 1.049 56 K CA 1.178 57.501 56.287 0.059 0.000 0.939 56 K CB -0.188 32.335 32.500 0.037 0.000 0.717 56 K HN 0.342 nan 8.250 nan 0.000 0.438 57 L N 0.316 121.571 121.223 0.053 0.000 2.093 57 L HA -0.155 4.183 4.340 -0.004 0.000 0.208 57 L C 2.390 179.294 176.870 0.057 0.000 1.085 57 L CA 1.050 55.916 54.840 0.043 0.000 0.755 57 L CB -0.352 41.727 42.059 0.033 0.000 0.904 57 L HN 0.225 nan 8.230 nan 0.000 0.435 58 A N -1.137 121.733 122.820 0.084 0.000 2.014 58 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 58 A C 1.563 179.276 177.584 0.215 0.000 1.163 58 A CA 0.551 52.651 52.037 0.105 0.000 0.652 58 A CB -0.301 18.714 19.000 0.025 0.000 0.808 58 A HN 0.355 nan 8.150 nan 0.000 0.449 59 E N 1.054 121.387 120.200 0.222 0.000 2.222 59 E HA 0.161 4.509 4.350 -0.004 0.000 0.312 59 E C -0.302 176.347 176.600 0.082 0.000 1.263 59 E CA -0.090 56.412 56.400 0.169 0.000 1.356 59 E CB -0.299 29.442 29.700 0.068 0.000 1.180 59 E HN 0.374 nan 8.360 nan 0.000 0.494 60 T N 0.173 114.778 114.554 0.085 0.000 2.864 60 T HA 0.183 4.531 4.350 -0.004 0.000 0.289 60 T C 0.369 175.097 174.700 0.047 0.000 1.082 60 T CA -0.779 61.348 62.100 0.045 0.000 1.009 60 T CB 1.031 69.917 68.868 0.030 0.000 1.234 60 T HN 0.405 nan 8.240 nan 0.000 0.526 61 N N 1.172 119.889 118.700 0.029 0.000 2.238 61 N HA 0.138 4.876 4.740 -0.004 0.000 0.222 61 N C -0.304 175.220 175.510 0.024 0.000 1.133 61 N CA -0.295 52.773 53.050 0.031 0.000 0.854 61 N CB 0.392 38.893 38.487 0.023 0.000 1.041 61 N HN 0.577 nan 8.380 nan 0.000 0.510 62 Q N 0.312 120.121 119.800 0.015 0.000 2.377 62 Q HA 0.424 4.762 4.340 -0.004 0.000 0.271 62 Q C -0.558 175.433 176.000 -0.015 0.000 1.077 62 Q CA -0.951 54.852 55.803 -0.001 0.000 0.820 62 Q CB 2.497 31.229 28.738 -0.009 0.000 1.347 62 Q HN 0.041 nan 8.270 nan 0.000 0.444 63 L N 1.693 122.897 121.223 -0.033 0.000 2.436 63 L HA 0.093 4.431 4.340 -0.004 0.000 0.265 63 L C 1.145 177.939 176.870 -0.127 0.000 1.168 63 L CA 0.333 55.133 54.840 -0.068 0.000 0.815 63 L CB 1.128 43.144 42.059 -0.071 0.000 1.109 63 L HN 0.717 nan 8.230 nan 0.000 0.462 64 V N -1.248 118.562 119.914 -0.173 0.000 3.647 64 V HA 0.123 4.241 4.120 -0.004 0.000 0.279 64 V C 0.486 176.355 176.094 -0.376 0.000 1.314 64 V CA -0.426 61.744 62.300 -0.217 0.000 1.125 64 V CB -0.473 31.266 31.823 -0.139 0.000 0.907 64 V HN 0.785 nan 8.190 nan 0.000 0.434 65 C N -0.845 118.185 119.300 -0.450 0.000 2.802 65 C HA 0.773 5.231 4.460 -0.004 0.000 0.307 65 C C -0.155 174.656 174.990 -0.297 0.000 1.222 65 C CA -0.663 58.031 59.018 -0.539 0.000 1.580 65 C CB 1.272 28.416 27.740 -0.994 0.000 2.119 65 C HN 0.440 nan 8.230 nan 0.000 0.479 66 H N 0.149 119.129 119.070 -0.150 0.000 2.499 66 H HA 0.481 5.035 4.556 -0.004 0.000 0.352 66 H C -0.741 174.596 175.328 0.014 0.000 1.237 66 H CA -0.647 55.370 56.048 -0.053 0.000 1.343 66 H CB 1.028 30.753 29.762 -0.063 0.000 1.578 66 H HN 0.757 nan 8.280 nan 0.000 0.577 67 F N 2.350 122.337 119.950 0.062 0.000 2.413 67 F HA 0.164 4.689 4.527 -0.003 0.000 0.359 67 F C 1.678 177.437 175.800 -0.069 0.000 1.122 67 F CA -0.404 57.592 58.000 -0.007 0.000 1.160 67 F CB 0.045 39.049 39.000 0.006 0.000 1.146 67 F HN 0.503 nan 8.300 nan 0.000 0.514 68 R N 4.216 124.392 120.500 -0.540 0.000 2.179 68 R HA -0.252 4.086 4.340 -0.004 0.000 0.238 68 R C 0.785 176.612 176.300 -0.789 0.000 1.119 68 R CA 2.153 57.839 56.100 -0.689 0.000 0.915 68 R CB -0.650 29.109 30.300 -0.902 0.000 0.870 68 R HN 0.535 nan 8.270 nan 0.000 0.432 69 F N 2.344 121.814 119.950 -0.800 0.000 2.600 69 F HA -0.018 4.506 4.527 -0.004 0.000 0.369 69 F C 1.016 176.559 175.800 -0.429 0.000 1.164 69 F CA 0.050 57.725 58.000 -0.542 0.000 1.375 69 F CB -1.012 37.713 39.000 -0.460 0.000 1.633 69 F HN 0.331 nan 8.300 nan 0.000 0.624 70 D N -0.779 119.478 120.400 -0.239 0.000 2.454 70 D HA -0.280 4.358 4.640 -0.004 0.000 0.229 70 D C 1.073 177.273 176.300 -0.166 0.000 1.176 70 D CA 1.209 55.124 54.000 -0.141 0.000 1.003 70 D CB -1.071 39.617 40.800 -0.186 0.000 1.467 70 D HN 0.187 nan 8.370 nan 0.000 0.537 71 S N 0.144 115.736 115.700 -0.179 0.000 3.799 71 S HA -0.194 4.274 4.470 -0.004 0.000 0.454 71 S C 0.620 175.128 174.600 -0.153 0.000 1.130 71 S CA 0.191 58.282 58.200 -0.183 0.000 0.966 71 S CB -0.275 62.899 63.200 -0.044 0.000 0.680 71 S HN 0.401 nan 8.310 nan 0.000 0.496 72 H N 2.917 122.035 119.070 0.079 0.000 2.489 72 H HA -0.053 4.502 4.556 -0.003 0.000 0.293 72 H C 2.034 177.401 175.328 0.064 0.000 1.066 72 H CA 1.652 57.752 56.048 0.088 0.000 1.305 72 H CB -0.064 29.733 29.762 0.060 0.000 1.386 72 H HN 0.736 nan 8.280 nan 0.000 0.551 73 Q N 0.338 120.228 119.800 0.149 0.000 2.245 73 Q HA -0.088 4.250 4.340 -0.004 0.000 0.201 73 Q C 1.321 177.351 176.000 0.050 0.000 0.955 73 Q CA 1.316 57.172 55.803 0.089 0.000 0.870 73 Q CB 0.265 29.046 28.738 0.072 0.000 0.945 73 Q HN 0.439 nan 8.270 nan 0.000 0.461 74 T N 0.950 115.530 114.554 0.043 0.000 2.951 74 T HA -0.012 4.336 4.350 -0.004 0.000 0.268 74 T C 1.693 176.386 174.700 -0.010 0.000 1.073 74 T CA 0.714 62.828 62.100 0.024 0.000 1.134 74 T CB -0.008 68.895 68.868 0.059 0.000 0.884 74 T HN 0.268 nan 8.240 nan 0.000 0.479 75 I N 1.278 121.884 120.570 0.060 0.000 2.252 75 I HA -0.154 4.014 4.170 -0.004 0.000 0.245 75 I C 2.627 178.745 176.117 0.002 0.000 1.102 75 I CA 1.068 62.415 61.300 0.078 0.000 1.385 75 I CB -0.585 37.545 38.000 0.216 0.000 1.064 75 I HN 0.223 nan 8.210 nan 0.000 0.414 76 T N 0.212 114.780 114.554 0.023 0.000 2.821 76 T HA -0.201 4.146 4.350 -0.004 0.000 0.267 76 T C 1.800 176.482 174.700 -0.031 0.000 1.046 76 T CA 1.163 63.267 62.100 0.006 0.000 1.139 76 T CB -0.252 68.631 68.868 0.024 0.000 0.871 76 T HN 0.417 nan 8.240 nan 0.000 0.454 77 Q N -0.043 119.729 119.800 -0.046 0.000 2.297 77 Q HA 0.009 4.347 4.340 -0.004 0.000 0.208 77 Q C 0.264 176.196 176.000 -0.114 0.000 0.981 77 Q CA 0.660 56.425 55.803 -0.064 0.000 0.876 77 Q CB -0.222 28.480 28.738 -0.059 0.000 0.921 77 Q HN 0.389 nan 8.270 nan 0.000 0.446 78 L N 0.000 121.120 121.223 -0.172 0.000 2.949 78 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 78 L CA 0.000 54.705 54.840 -0.226 0.000 0.813 78 L CB 0.000 41.763 42.059 -0.494 0.000 0.961 78 L HN 0.000 nan 8.230 nan 0.000 0.502