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 2w19_1_C DATA FIRST_RESID 19 DATA SEQUENCE EEIDRLDAEI LALVKRRAEV SKAIGKARMA SGGTRLVHSR EMKVIERYSE DATA SEQUENCE LGPDGKDLAI LLLRLGRGRL GH 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 19 E HA 0.000 nan 4.350 nan 0.000 0.000 19 E C 0.000 176.601 176.600 0.002 0.000 0.000 19 E CA 0.000 56.401 56.400 0.002 0.000 0.000 19 E CB 0.000 29.701 29.700 0.001 0.000 0.000 20 E N -0.013 120.189 120.200 0.002 0.000 2.409 20 E HA 0.096 4.446 4.350 -0.000 0.000 0.198 20 E C 1.528 178.130 176.600 0.003 0.000 1.024 20 E CA 1.193 57.594 56.400 0.003 0.000 0.861 20 E CB 0.378 30.080 29.700 0.003 0.000 0.788 20 E HN 0.608 nan 8.360 nan 0.000 0.521 21 I N -0.562 120.010 120.570 0.003 0.000 5.010 21 I HA -0.003 4.167 4.170 -0.000 0.000 0.329 21 I C 1.765 177.884 176.117 0.003 0.000 1.229 21 I CA 0.953 62.255 61.300 0.003 0.000 1.399 21 I CB 0.105 38.107 38.000 0.003 0.000 1.459 21 I HN 0.127 nan 8.210 nan 0.000 0.500 22 D N 1.353 121.755 120.400 0.002 0.000 2.218 22 D HA -0.204 4.436 4.640 -0.000 0.000 0.204 22 D C 2.187 178.488 176.300 0.002 0.000 0.976 22 D CA 1.857 55.858 54.000 0.002 0.000 0.853 22 D CB -0.676 40.125 40.800 0.001 0.000 0.939 22 D HN 0.471 nan 8.370 nan 0.000 0.481 23 R N -0.338 120.163 120.500 0.003 0.000 2.073 23 R HA 0.279 4.619 4.340 -0.000 0.000 0.229 23 R C 2.357 178.660 176.300 0.004 0.000 1.120 23 R CA 1.372 57.474 56.100 0.003 0.000 0.967 23 R CB -1.240 29.061 30.300 0.003 0.000 0.862 23 R HN 0.449 nan 8.270 nan 0.000 0.436 24 L N 1.378 122.604 121.223 0.005 0.000 2.083 24 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 24 L C 1.374 178.249 176.870 0.007 0.000 1.083 24 L CA 2.052 56.897 54.840 0.007 0.000 0.752 24 L CB -0.361 41.702 42.059 0.007 0.000 0.899 24 L HN 0.395 nan 8.230 nan 0.000 0.433 25 D N -0.757 119.646 120.400 0.006 0.000 2.144 25 D HA -0.067 4.573 4.640 -0.000 0.000 0.200 25 D C 2.175 178.478 176.300 0.004 0.000 0.978 25 D CA 1.277 55.280 54.000 0.004 0.000 0.833 25 D CB 0.051 40.852 40.800 0.002 0.000 0.961 25 D HN 0.412 nan 8.370 nan 0.000 0.470 26 A N 0.768 123.591 122.820 0.004 0.000 1.972 26 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 26 A C 2.227 179.814 177.584 0.005 0.000 1.169 26 A CA 2.304 54.343 52.037 0.003 0.000 0.635 26 A CB -0.685 18.316 19.000 0.003 0.000 0.810 26 A HN 0.309 nan 8.150 nan 0.000 0.446 27 E N 0.678 120.882 120.200 0.006 0.000 2.021 27 E HA -0.067 4.283 4.350 -0.000 0.000 0.189 27 E C 1.918 178.525 176.600 0.011 0.000 0.980 27 E CA 1.176 57.581 56.400 0.008 0.000 0.803 27 E CB -1.114 28.591 29.700 0.009 0.000 0.766 27 E HN 0.967 nan 8.360 nan 0.000 0.449 28 I N -1.069 119.509 120.570 0.013 0.000 2.335 28 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 28 I C 2.669 178.793 176.117 0.012 0.000 1.129 28 I CA 1.686 62.996 61.300 0.017 0.000 1.402 28 I CB -0.422 37.590 38.000 0.019 0.000 1.069 28 I HN 0.269 nan 8.210 nan 0.000 0.424 29 L N 2.372 123.598 121.223 0.007 0.000 2.012 29 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 29 L C 2.742 179.615 176.870 0.005 0.000 1.073 29 L CA 2.263 57.105 54.840 0.003 0.000 0.748 29 L CB -0.999 41.061 42.059 0.001 0.000 0.891 29 L HN 0.306 nan 8.230 nan 0.000 0.431 30 A N -0.572 122.251 122.820 0.006 0.000 1.902 30 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 30 A C 2.263 179.853 177.584 0.009 0.000 1.181 30 A CA 2.013 54.054 52.037 0.007 0.000 0.623 30 A CB -0.918 18.085 19.000 0.006 0.000 0.818 30 A HN 0.525 nan 8.150 nan 0.000 0.443 31 L N -0.706 120.525 121.223 0.013 0.000 2.093 31 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 31 L C 2.499 179.382 176.870 0.021 0.000 1.085 31 L CA 0.837 55.689 54.840 0.019 0.000 0.755 31 L CB -0.560 41.515 42.059 0.026 0.000 0.904 31 L HN 0.234 nan 8.230 nan 0.000 0.435 32 V N 0.043 119.967 119.914 0.017 0.000 2.295 32 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 32 V C 2.497 178.595 176.094 0.006 0.000 1.049 32 V CA 1.741 64.047 62.300 0.011 0.000 1.024 32 V CB -0.458 31.365 31.823 -0.000 0.000 0.648 32 V HN 0.405 nan 8.190 nan 0.000 0.447 33 K N -0.274 120.129 120.400 0.005 0.000 2.103 33 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 33 K C 2.375 178.978 176.600 0.006 0.000 1.048 33 K CA 1.589 57.878 56.287 0.003 0.000 0.930 33 K CB -0.213 32.288 32.500 0.002 0.000 0.716 33 K HN 0.167 nan 8.250 nan 0.000 0.444 34 R N 1.530 122.036 120.500 0.009 0.000 2.090 34 R HA -0.018 4.322 4.340 -0.000 0.000 0.228 34 R C 1.978 178.286 176.300 0.013 0.000 1.110 34 R CA 1.381 57.488 56.100 0.010 0.000 0.973 34 R CB -0.297 30.010 30.300 0.011 0.000 0.869 34 R HN 0.035 nan 8.270 nan 0.000 0.440 35 R N -0.305 120.205 120.500 0.017 0.000 2.120 35 R HA -0.055 4.285 4.340 -0.000 0.000 0.234 35 R C 1.867 178.176 176.300 0.016 0.000 1.123 35 R CA 1.406 57.519 56.100 0.022 0.000 0.975 35 R CB -0.293 30.027 30.300 0.033 0.000 0.866 35 R HN 0.319 nan 8.270 nan 0.000 0.446 36 A N 0.934 123.761 122.820 0.011 0.000 1.898 36 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 36 A C 1.868 179.457 177.584 0.008 0.000 1.181 36 A CA 1.422 53.463 52.037 0.007 0.000 0.620 36 A CB -0.344 18.658 19.000 0.002 0.000 0.819 36 A HN 0.437 nan 8.150 nan 0.000 0.442 37 E N -0.396 119.809 120.200 0.007 0.000 2.051 37 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 37 E C 2.013 178.618 176.600 0.008 0.000 0.991 37 E CA 1.423 57.827 56.400 0.007 0.000 0.799 37 E CB -0.278 29.426 29.700 0.006 0.000 0.748 37 E HN 0.391 nan 8.360 nan 0.000 0.449 38 V N 0.778 120.698 119.914 0.010 0.000 2.358 38 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 38 V C 2.414 178.515 176.094 0.012 0.000 1.047 38 V CA 1.856 64.162 62.300 0.011 0.000 1.035 38 V CB -0.417 31.413 31.823 0.012 0.000 0.658 38 V HN 0.250 nan 8.190 nan 0.000 0.452 39 S N -0.517 115.191 115.700 0.013 0.000 2.368 39 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 39 S C 2.061 176.669 174.600 0.012 0.000 1.030 39 S CA 1.782 59.990 58.200 0.014 0.000 0.999 39 S CB -0.185 63.024 63.200 0.015 0.000 0.844 39 S HN 0.629 nan 8.310 nan 0.000 0.459 40 K N 0.880 121.286 120.400 0.011 0.000 2.057 40 K HA 0.029 4.349 4.320 -0.000 0.000 0.207 40 K C 2.394 179.000 176.600 0.010 0.000 1.049 40 K CA 1.193 57.486 56.287 0.010 0.000 0.931 40 K CB -0.384 32.121 32.500 0.009 0.000 0.714 40 K HN 0.421 nan 8.250 nan 0.000 0.440 41 A N 1.290 124.115 122.820 0.009 0.000 1.933 41 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 41 A C 2.098 179.687 177.584 0.008 0.000 1.175 41 A CA 1.275 53.316 52.037 0.008 0.000 0.628 41 A CB -0.575 18.429 19.000 0.007 0.000 0.814 41 A HN 0.184 nan 8.150 nan 0.000 0.444 42 I N -0.459 120.117 120.570 0.009 0.000 2.252 42 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 42 I C 2.688 178.811 176.117 0.010 0.000 1.102 42 I CA 1.060 62.366 61.300 0.010 0.000 1.385 42 I CB -0.566 37.440 38.000 0.011 0.000 1.064 42 I HN 0.385 nan 8.210 nan 0.000 0.414 43 G N 0.976 109.783 108.800 0.011 0.000 2.418 43 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.217 43 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.217 43 G C 1.728 176.634 174.900 0.011 0.000 1.158 43 G CA 0.531 45.639 45.100 0.012 0.000 0.771 43 G HN 0.321 nan 8.290 nan 0.000 0.545 44 K N 0.600 121.006 120.400 0.010 0.000 2.097 44 K HA 0.098 4.418 4.320 -0.000 0.000 0.205 44 K C 2.925 179.530 176.600 0.008 0.000 1.050 44 K CA 0.880 57.173 56.287 0.009 0.000 0.938 44 K CB -0.170 32.335 32.500 0.008 0.000 0.718 44 K HN 0.268 nan 8.250 nan 0.000 0.442 45 A N 1.690 124.515 122.820 0.008 0.000 1.873 45 A HA -0.163 4.157 4.320 -0.000 0.000 0.215 45 A C 2.146 179.734 177.584 0.007 0.000 1.186 45 A CA 1.282 53.324 52.037 0.007 0.000 0.616 45 A CB -0.407 18.597 19.000 0.007 0.000 0.823 45 A HN 0.170 nan 8.150 nan 0.000 0.442 46 R N -1.145 119.360 120.500 0.008 0.000 2.075 46 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 46 R C 2.224 178.530 176.300 0.008 0.000 1.126 46 R CA 1.667 57.772 56.100 0.009 0.000 0.963 46 R CB -0.267 30.039 30.300 0.011 0.000 0.858 46 R HN 0.578 nan 8.270 nan 0.000 0.435 47 M N -0.589 119.016 119.600 0.009 0.000 2.132 47 M HA -0.071 4.409 4.480 -0.000 0.000 0.263 47 M C 2.372 178.676 176.300 0.007 0.000 1.065 47 M CA 1.599 56.904 55.300 0.008 0.000 1.122 47 M CB -0.102 32.503 32.600 0.009 0.000 1.365 47 M HN 0.220 nan 8.290 nan 0.000 0.411 48 A N 0.150 122.974 122.820 0.006 0.000 1.972 48 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 48 A C 2.155 179.742 177.584 0.005 0.000 1.169 48 A CA 1.947 53.987 52.037 0.005 0.000 0.635 48 A CB -0.747 18.256 19.000 0.005 0.000 0.810 48 A HN 0.576 nan 8.150 nan 0.000 0.446 49 S N -1.677 114.027 115.700 0.005 0.000 2.605 49 S HA 0.414 4.884 4.470 -0.000 0.000 0.217 49 S C 1.011 175.614 174.600 0.005 0.000 0.958 49 S CA 0.739 58.942 58.200 0.005 0.000 0.919 49 S CB -0.471 62.732 63.200 0.005 0.000 0.780 49 S HN 1.961 nan 8.310 nan 0.000 0.507 50 G N -0.236 108.567 108.800 0.005 0.000 2.452 50 G HA2 0.206 4.166 3.960 -0.000 0.000 0.275 50 G HA3 0.206 4.166 3.960 -0.000 0.000 0.275 50 G C 0.121 175.025 174.900 0.006 0.000 1.131 50 G CA -0.337 44.767 45.100 0.005 0.000 1.031 50 G HN 1.152 nan 8.290 nan 0.000 0.511 51 G N -1.088 107.717 108.800 0.007 0.000 2.798 51 G HA2 0.980 4.940 3.960 -0.000 0.000 0.286 51 G HA3 0.980 4.940 3.960 -0.000 0.000 0.286 51 G C -0.015 174.891 174.900 0.010 0.000 1.389 51 G CA 0.499 45.604 45.100 0.009 0.000 0.894 51 G HN 1.461 nan 8.290 nan 0.000 0.488 52 T N -2.024 112.537 114.554 0.012 0.000 2.845 52 T HA 0.309 4.659 4.350 -0.000 0.000 0.288 52 T C 1.378 176.088 174.700 0.016 0.000 0.980 52 T CA -0.388 61.720 62.100 0.014 0.000 1.071 52 T CB 2.011 70.888 68.868 0.016 0.000 0.941 52 T HN 0.649 nan 8.240 nan 0.000 0.487 53 R N 1.825 122.334 120.500 0.016 0.000 2.094 53 R HA -0.050 4.290 4.340 -0.000 0.000 0.239 53 R C 0.359 176.672 176.300 0.022 0.000 1.137 53 R CA 1.160 57.271 56.100 0.018 0.000 0.943 53 R CB -0.519 29.792 30.300 0.017 0.000 0.850 53 R HN 0.742 nan 8.270 nan 0.000 0.433 54 L N 1.066 122.304 121.223 0.026 0.000 2.357 54 L HA 0.398 4.738 4.340 -0.000 0.000 0.273 54 L C -0.331 176.564 176.870 0.042 0.000 1.080 54 L CA -0.662 54.199 54.840 0.035 0.000 0.803 54 L CB 1.789 43.872 42.059 0.041 0.000 1.174 54 L HN -0.076 nan 8.230 nan 0.000 0.443 55 V N 1.577 121.521 119.914 0.049 0.000 2.532 55 V HA 0.183 4.303 4.120 -0.000 0.000 0.294 55 V C 0.568 176.709 176.094 0.077 0.000 1.036 55 V CA -0.320 62.016 62.300 0.060 0.000 0.876 55 V CB 1.345 33.190 31.823 0.037 0.000 1.012 55 V HN 0.869 nan 8.190 nan 0.000 0.432 56 H N 4.873 123.948 119.070 0.009 0.000 2.352 56 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 56 H C 2.116 177.451 175.328 0.011 0.000 1.097 56 H CA 2.981 59.035 56.048 0.009 0.000 1.311 56 H CB 0.285 30.052 29.762 0.007 0.000 1.377 56 H HN 0.830 nan 8.280 nan 0.000 0.504 57 S N 0.037 115.714 115.700 -0.039 0.000 2.419 57 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 57 S C 2.080 176.628 174.600 -0.086 0.000 1.016 57 S CA 0.902 59.049 58.200 -0.088 0.000 0.974 57 S CB -0.142 63.057 63.200 -0.001 0.000 0.786 57 S HN 0.469 nan 8.310 nan 0.000 0.492 58 R N 1.046 121.516 120.500 -0.051 0.000 2.119 58 R HA 0.111 4.451 4.340 -0.000 0.000 0.222 58 R C 2.310 178.585 176.300 -0.041 0.000 1.088 58 R CA 1.243 57.324 56.100 -0.031 0.000 0.984 58 R CB -0.223 30.074 30.300 -0.006 0.000 0.884 58 R HN 0.637 nan 8.270 nan 0.000 0.447 59 E N 0.268 120.426 120.200 -0.071 0.000 2.107 59 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 59 E C 1.929 178.474 176.600 -0.092 0.000 0.982 59 E CA 0.760 57.121 56.400 -0.065 0.000 0.809 59 E CB 0.068 29.734 29.700 -0.057 0.000 0.756 59 E HN 0.170 nan 8.360 nan 0.000 0.459 60 M N 0.909 120.402 119.600 -0.177 0.000 2.159 60 M HA -0.112 4.368 4.480 -0.000 0.000 0.263 60 M C 1.896 178.159 176.300 -0.061 0.000 1.063 60 M CA 1.435 56.650 55.300 -0.141 0.000 1.110 60 M CB -0.701 31.780 32.600 -0.199 0.000 1.374 60 M HN -0.034 nan 8.290 nan 0.000 0.411 61 K N -0.270 120.101 120.400 -0.050 0.000 2.057 61 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 61 K C 2.039 178.643 176.600 0.007 0.000 1.050 61 K CA 1.012 57.286 56.287 -0.022 0.000 0.935 61 K CB -0.192 32.294 32.500 -0.022 0.000 0.715 61 K HN 0.104 nan 8.250 nan 0.000 0.439 62 V N 1.685 121.617 119.914 0.030 0.000 2.392 62 V HA -0.251 3.869 4.120 -0.000 0.000 0.249 62 V C 2.111 178.311 176.094 0.176 0.000 1.059 62 V CA 1.632 63.995 62.300 0.105 0.000 1.051 62 V CB -0.415 31.470 31.823 0.103 0.000 0.658 62 V HN 0.279 nan 8.190 nan 0.000 0.455 63 I N -0.160 120.466 120.570 0.094 0.000 2.202 63 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 63 I C 2.595 178.768 176.117 0.094 0.000 1.091 63 I CA 1.526 62.884 61.300 0.097 0.000 1.368 63 I CB -0.254 37.764 38.000 0.031 0.000 1.058 63 I HN 0.299 nan 8.210 nan 0.000 0.410 64 E N 1.129 121.354 120.200 0.042 0.000 2.153 64 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 64 E C 2.200 178.801 176.600 0.001 0.000 0.988 64 E CA 1.141 57.551 56.400 0.018 0.000 0.811 64 E CB -0.109 29.588 29.700 -0.004 0.000 0.746 64 E HN 0.161 nan 8.360 nan 0.000 0.466 65 R N -1.259 119.230 120.500 -0.019 0.000 2.105 65 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 65 R C 1.104 177.264 176.300 -0.234 0.000 1.135 65 R CA 1.508 57.520 56.100 -0.145 0.000 0.967 65 R CB -0.155 30.015 30.300 -0.216 0.000 0.861 65 R HN 0.296 nan 8.270 nan 0.000 0.442 66 Y N -0.550 119.745 120.300 -0.010 0.000 2.457 66 Y HA 0.079 4.629 4.550 -0.000 0.000 0.263 66 Y C 2.021 177.917 175.900 -0.006 0.000 1.164 66 Y CA 0.372 58.467 58.100 -0.007 0.000 1.274 66 Y CB 0.607 39.062 38.460 -0.007 0.000 1.097 66 Y HN 0.147 nan 8.280 nan 0.000 0.523 67 S N -0.824 114.935 115.700 0.097 0.000 2.507 67 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 67 S C 1.449 176.074 174.600 0.041 0.000 0.988 67 S CA 1.012 59.250 58.200 0.062 0.000 0.944 67 S CB -0.222 62.999 63.200 0.035 0.000 0.762 67 S HN 0.533 nan 8.310 nan 0.000 0.526 68 E N 1.265 121.482 120.200 0.028 0.000 2.204 68 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 68 E C 1.577 178.196 176.600 0.031 0.000 0.989 68 E CA 0.852 57.261 56.400 0.016 0.000 0.824 68 E CB -0.394 29.301 29.700 -0.008 0.000 0.756 68 E HN 0.554 nan 8.360 nan 0.000 0.477 69 L N -0.008 121.251 121.223 0.060 0.000 2.456 69 L HA 0.005 4.345 4.340 -0.000 0.000 0.224 69 L C 1.198 178.093 176.870 0.042 0.000 1.148 69 L CA 0.442 55.319 54.840 0.061 0.000 0.825 69 L CB -0.614 41.504 42.059 0.097 0.000 0.937 69 L HN 0.220 nan 8.230 nan 0.000 0.450 70 G N -0.590 108.232 108.800 0.037 0.000 2.526 70 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.250 70 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.250 70 G C -2.260 172.657 174.900 0.028 0.000 1.289 70 G CA -0.403 44.713 45.100 0.027 0.000 0.947 70 G HN -0.060 nan 8.290 nan 0.000 0.517 71 P HA 0.059 nan 4.420 nan 0.000 0.223 71 P C 0.967 178.275 177.300 0.014 0.000 1.144 71 P CA 1.577 64.687 63.100 0.016 0.000 0.783 71 P CB 0.046 31.753 31.700 0.011 0.000 0.771 72 D N -1.497 118.911 120.400 0.014 0.000 2.347 72 D HA 0.022 4.662 4.640 -0.000 0.000 0.213 72 D C 2.139 178.441 176.300 0.004 0.000 0.985 72 D CA 0.728 54.731 54.000 0.004 0.000 0.879 72 D CB -0.629 40.172 40.800 0.002 0.000 0.919 72 D HN 0.109 nan 8.370 nan 0.000 0.526 73 G N 2.231 111.050 108.800 0.032 0.000 2.491 73 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 73 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 73 G C 1.529 176.446 174.900 0.028 0.000 1.180 73 G CA 1.364 46.506 45.100 0.069 0.000 0.774 73 G HN 0.399 nan 8.290 nan 0.000 0.562 74 K N 0.200 120.616 120.400 0.027 0.000 2.097 74 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 74 K C 1.700 178.282 176.600 -0.030 0.000 1.049 74 K CA 1.666 57.958 56.287 0.009 0.000 0.933 74 K CB -0.310 32.200 32.500 0.016 0.000 0.717 74 K HN 0.133 nan 8.250 nan 0.000 0.442 75 D N 1.309 121.688 120.400 -0.034 0.000 2.144 75 D HA -0.130 4.510 4.640 -0.000 0.000 0.200 75 D C 1.956 178.202 176.300 -0.089 0.000 0.978 75 D CA 0.806 54.778 54.000 -0.047 0.000 0.833 75 D CB -0.193 40.587 40.800 -0.033 0.000 0.961 75 D HN 0.158 nan 8.370 nan 0.000 0.470 76 L N 1.146 122.287 121.223 -0.136 0.000 2.027 76 L HA -0.028 4.312 4.340 -0.000 0.000 0.206 76 L C 2.169 178.833 176.870 -0.344 0.000 1.074 76 L CA 1.698 56.395 54.840 -0.240 0.000 0.745 76 L CB -0.952 40.925 42.059 -0.303 0.000 0.898 76 L HN -0.033 nan 8.230 nan 0.000 0.433 77 A N -0.025 122.576 122.820 -0.365 0.000 1.873 77 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 77 A C 2.297 179.805 177.584 -0.126 0.000 1.193 77 A CA 2.474 54.350 52.037 -0.268 0.000 0.629 77 A CB -1.050 17.922 19.000 -0.046 0.000 0.826 77 A HN 0.523 nan 8.150 nan 0.000 0.447 78 I N -0.750 119.771 120.570 -0.082 0.000 2.286 78 I HA -0.220 3.950 4.170 -0.000 0.000 0.248 78 I C 2.466 178.553 176.117 -0.050 0.000 1.115 78 I CA 1.136 62.410 61.300 -0.044 0.000 1.392 78 I CB -0.192 37.793 38.000 -0.025 0.000 1.065 78 I HN 0.415 nan 8.210 nan 0.000 0.418 79 L N 0.366 121.545 121.223 -0.075 0.000 2.093 79 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 79 L C 2.415 179.244 176.870 -0.069 0.000 1.085 79 L CA 1.388 56.188 54.840 -0.067 0.000 0.755 79 L CB -0.052 41.960 42.059 -0.078 0.000 0.904 79 L HN 0.199 nan 8.230 nan 0.000 0.435 80 L N -0.752 120.410 121.223 -0.101 0.000 2.093 80 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 80 L C 2.449 179.299 176.870 -0.033 0.000 1.085 80 L CA 0.983 55.778 54.840 -0.075 0.000 0.755 80 L CB -0.421 41.572 42.059 -0.110 0.000 0.904 80 L HN 0.314 nan 8.230 nan 0.000 0.435 81 L N -0.706 120.500 121.223 -0.028 0.000 2.046 81 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 81 L C 2.777 179.646 176.870 -0.002 0.000 1.077 81 L CA 1.207 56.044 54.840 -0.006 0.000 0.747 81 L CB -0.479 41.579 42.059 -0.001 0.000 0.896 81 L HN 0.159 nan 8.230 nan 0.000 0.432 82 R N -0.022 120.473 120.500 -0.009 0.000 2.081 82 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 82 R C 2.283 178.581 176.300 -0.004 0.000 1.131 82 R CA 1.279 57.378 56.100 -0.003 0.000 0.960 82 R CB -0.364 29.932 30.300 -0.008 0.000 0.856 82 R HN 0.307 nan 8.270 nan 0.000 0.436 83 L N -0.942 120.274 121.223 -0.011 0.000 2.156 83 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 83 L C 2.466 179.336 176.870 -0.001 0.000 1.095 83 L CA 1.234 56.069 54.840 -0.009 0.000 0.770 83 L CB -0.539 41.512 42.059 -0.014 0.000 0.914 83 L HN 0.341 nan 8.230 nan 0.000 0.439 84 G N 1.022 109.823 108.800 0.002 0.000 2.424 84 G 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1.003 87 R HN 0.395 nan 8.270 nan 0.000 0.470 88 L N 1.779 123.057 121.223 0.091 0.000 2.514 88 L HA 0.068 4.408 4.340 -0.000 0.000 0.280 88 L C 1.604 178.478 176.870 0.006 0.000 1.223 88 L CA 1.888 56.755 54.840 0.047 0.000 0.864 88 L CB 0.515 42.590 42.059 0.027 0.000 1.118 88 L HN 0.972 nan 8.230 nan 0.000 0.494 89 G N 0.373 109.128 108.800 -0.074 0.000 2.199 89 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 89 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 89 G C 0.466 175.125 174.900 -0.402 0.000 0.982 89 G CA 0.100 45.057 45.100 -0.238 0.000 0.632 89 G HN 0.650 nan 8.290 nan 0.000 0.529 90 H N 0.000 119.071 119.070 0.002 0.000 2.539 90 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 90 H CA 0.000 56.049 56.048 0.002 0.000 1.023 90 H CB 0.000 29.762 29.762 0.001 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496