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 3jxb_1_D DATA FIRST_RESID 4 DATA SEQUENCE QLMGERIRAR RKKLKIRQAA LGKMVGVSNV AISQWERSET EPNGENLLAL DATA SEQUENCE SKALQCSPDY LLKGD 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 4 Q CA 0.000 55.785 55.803 -0.029 0.000 1.022 4 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 5 L N 4.185 125.388 121.223 -0.035 0.000 2.436 5 L HA 0.256 4.599 4.340 0.005 0.000 0.265 5 L C 1.867 178.702 176.870 -0.058 0.000 1.168 5 L CA -0.109 54.707 54.840 -0.039 0.000 0.815 5 L CB 0.398 42.447 42.059 -0.017 0.000 1.109 5 L HN 0.886 nan 8.230 nan 0.000 0.462 6 M N 1.540 121.097 119.600 -0.072 0.000 2.106 6 M HA -0.158 4.325 4.480 0.005 0.000 0.259 6 M C 1.825 178.097 176.300 -0.047 0.000 1.068 6 M CA 2.510 57.754 55.300 -0.094 0.000 1.100 6 M CB -0.378 32.160 32.600 -0.105 0.000 1.351 6 M HN 0.853 nan 8.290 nan 0.000 0.404 7 G N -0.020 108.778 108.800 -0.004 0.000 2.469 7 G HA2 -0.248 3.716 3.960 0.005 0.000 0.220 7 G HA3 -0.248 3.716 3.960 0.005 0.000 0.220 7 G C 1.220 176.142 174.900 0.037 0.000 1.136 7 G CA 1.249 46.377 45.100 0.046 0.000 0.759 7 G HN 0.677 nan 8.290 nan 0.000 0.562 8 E N 0.063 120.270 120.200 0.012 0.000 2.106 8 E HA -0.062 4.291 4.350 0.005 0.000 0.192 8 E C 2.745 179.356 176.600 0.017 0.000 0.984 8 E CA 0.473 56.882 56.400 0.014 0.000 0.806 8 E CB -0.108 29.594 29.700 0.003 0.000 0.750 8 E HN 0.360 nan 8.360 nan 0.000 0.458 9 R N 0.483 120.975 120.500 -0.014 0.000 2.092 9 R HA -0.073 4.270 4.340 0.005 0.000 0.231 9 R C 2.419 178.754 176.300 0.059 0.000 1.119 9 R CA 0.992 57.091 56.100 -0.003 0.000 0.970 9 R CB -0.286 29.910 30.300 -0.174 0.000 0.864 9 R HN 0.200 nan 8.270 nan 0.000 0.440 10 I N 0.297 120.896 120.570 0.049 0.000 2.142 10 I HA -0.306 3.867 4.170 0.005 0.000 0.240 10 I C 2.783 178.956 176.117 0.093 0.000 1.078 10 I CA 1.320 62.674 61.300 0.089 0.000 1.343 10 I CB -0.332 37.741 38.000 0.123 0.000 1.046 10 I HN 0.145 nan 8.210 nan 0.000 0.405 11 R N 1.234 121.781 120.500 0.078 0.000 2.083 11 R HA -0.203 4.140 4.340 0.005 0.000 0.237 11 R C 2.383 178.719 176.300 0.060 0.000 1.137 11 R CA 1.755 57.894 56.100 0.064 0.000 0.951 11 R CB -0.306 30.024 30.300 0.051 0.000 0.851 11 R HN 0.375 nan 8.270 nan 0.000 0.434 12 A N 1.088 123.946 122.820 0.063 0.000 1.908 12 A HA -0.150 4.173 4.320 0.005 0.000 0.218 12 A C 2.105 179.732 177.584 0.071 0.000 1.181 12 A CA 1.280 53.356 52.037 0.065 0.000 0.627 12 A CB -0.405 18.641 19.000 0.077 0.000 0.818 12 A HN 0.244 nan 8.150 nan 0.000 0.445 13 R N -0.702 119.853 120.500 0.092 0.000 2.073 13 R HA -0.051 4.292 4.340 0.005 0.000 0.229 13 R C 2.320 178.658 176.300 0.063 0.000 1.120 13 R CA 1.391 57.542 56.100 0.085 0.000 0.967 13 R CB -0.736 29.634 30.300 0.116 0.000 0.862 13 R HN 0.685 nan 8.270 nan 0.000 0.436 14 R N 1.499 122.039 120.500 0.067 0.000 2.081 14 R HA -0.123 4.220 4.340 0.005 0.000 0.235 14 R C 1.926 178.250 176.300 0.040 0.000 1.131 14 R CA 1.716 57.849 56.100 0.055 0.000 0.960 14 R CB 0.013 30.348 30.300 0.059 0.000 0.856 14 R HN 0.095 nan 8.270 nan 0.000 0.436 15 K N 0.165 120.589 120.400 0.039 0.000 2.097 15 K HA -0.117 4.206 4.320 0.005 0.000 0.206 15 K C 2.137 178.753 176.600 0.025 0.000 1.049 15 K CA 1.378 57.682 56.287 0.029 0.000 0.933 15 K CB 0.003 32.520 32.500 0.029 0.000 0.717 15 K HN 0.137 nan 8.250 nan 0.000 0.442 16 K N 0.745 121.162 120.400 0.028 0.000 2.097 16 K HA -0.074 4.249 4.320 0.005 0.000 0.206 16 K C 1.883 178.493 176.600 0.017 0.000 1.049 16 K CA 1.020 57.320 56.287 0.021 0.000 0.933 16 K CB -0.038 32.474 32.500 0.021 0.000 0.717 16 K HN 0.135 nan 8.250 nan 0.000 0.442 17 L N 0.672 121.908 121.223 0.022 0.000 2.465 17 L HA -0.052 4.291 4.340 0.005 0.000 0.224 17 L C 0.306 177.186 176.870 0.016 0.000 1.145 17 L CA 0.603 55.454 54.840 0.019 0.000 0.834 17 L CB -0.158 41.916 42.059 0.024 0.000 0.944 17 L HN 0.199 nan 8.230 nan 0.000 0.451 18 K N 0.811 121.221 120.400 0.017 0.000 3.167 18 K HA -0.185 4.138 4.320 0.005 0.000 0.272 18 K C -0.252 176.356 176.600 0.013 0.000 1.137 18 K CA 0.673 56.969 56.287 0.014 0.000 0.800 18 K CB -2.012 30.494 32.500 0.010 0.000 1.253 18 K HN 0.496 nan 8.250 nan 0.000 0.497 19 I N -3.059 117.521 120.570 0.016 0.000 2.740 19 I HA 0.489 4.662 4.170 0.005 0.000 0.303 19 I C 0.258 176.383 176.117 0.013 0.000 1.044 19 I CA -1.408 59.901 61.300 0.014 0.000 1.064 19 I CB 1.627 39.637 38.000 0.017 0.000 1.249 19 I HN -0.078 nan 8.210 nan 0.000 0.433 20 R N 2.413 122.918 120.500 0.008 0.000 2.637 20 R HA 0.195 4.538 4.340 0.005 0.000 0.269 20 R C 0.751 177.051 176.300 0.000 0.000 1.089 20 R CA -0.336 55.766 56.100 0.002 0.000 1.177 20 R CB 0.577 30.875 30.300 -0.003 0.000 1.091 20 R HN 0.705 nan 8.270 nan 0.000 0.540 21 Q N 0.814 120.609 119.800 -0.008 0.000 2.096 21 Q HA -0.229 4.114 4.340 0.005 0.000 0.204 21 Q C 2.091 178.072 176.000 -0.032 0.000 0.982 21 Q CA 2.058 57.848 55.803 -0.021 0.000 0.850 21 Q CB -0.170 28.546 28.738 -0.038 0.000 0.901 21 Q HN 0.763 nan 8.270 nan 0.000 0.422 22 A N 1.011 123.813 122.820 -0.030 0.000 1.933 22 A HA -0.141 4.182 4.320 0.005 0.000 0.218 22 A C 2.281 179.853 177.584 -0.019 0.000 1.175 22 A CA 1.613 53.630 52.037 -0.032 0.000 0.628 22 A CB -0.734 18.250 19.000 -0.027 0.000 0.814 22 A HN 0.413 nan 8.150 nan 0.000 0.444 23 A N -0.613 122.203 122.820 -0.008 0.000 1.898 23 A HA -0.002 4.321 4.320 0.005 0.000 0.216 23 A C 2.118 179.708 177.584 0.010 0.000 1.181 23 A CA 1.679 53.716 52.037 0.001 0.000 0.620 23 A CB -0.583 18.421 19.000 0.005 0.000 0.819 23 A HN 0.636 nan 8.150 nan 0.000 0.442 24 L N 0.186 121.417 121.223 0.013 0.000 2.046 24 L HA -0.002 4.341 4.340 0.005 0.000 0.208 24 L C 2.412 179.299 176.870 0.030 0.000 1.077 24 L CA 2.233 57.093 54.840 0.033 0.000 0.747 24 L CB -1.134 40.955 42.059 0.050 0.000 0.896 24 L HN 0.311 nan 8.230 nan 0.000 0.432 25 G N -0.660 108.135 108.800 -0.009 0.000 2.476 25 G HA2 -0.398 3.565 3.960 0.005 0.000 0.218 25 G HA3 -0.398 3.565 3.960 0.005 0.000 0.218 25 G C 1.677 176.574 174.900 -0.004 0.000 1.164 25 G CA 1.091 46.170 45.100 -0.035 0.000 0.768 25 G HN 0.375 nan 8.290 nan 0.000 0.560 26 K N 0.363 120.761 120.400 -0.003 0.000 2.032 26 K HA 0.011 4.334 4.320 0.005 0.000 0.209 26 K C 2.582 179.194 176.600 0.020 0.000 1.048 26 K CA 1.458 57.749 56.287 0.005 0.000 0.927 26 K CB -0.463 32.038 32.500 0.003 0.000 0.712 26 K HN 0.379 nan 8.250 nan 0.000 0.441 27 M N -0.529 119.088 119.600 0.027 0.000 2.080 27 M HA -0.171 4.312 4.480 0.005 0.000 0.260 27 M C 1.985 178.316 176.300 0.052 0.000 1.068 27 M CA 1.549 56.871 55.300 0.037 0.000 1.109 27 M CB -0.177 32.447 32.600 0.041 0.000 1.342 27 M HN -0.040 nan 8.290 nan 0.000 0.405 28 V N -0.605 119.353 119.914 0.073 0.000 2.719 28 V HA 0.028 4.152 4.120 0.005 0.000 0.252 28 V C 1.442 177.592 176.094 0.094 0.000 1.065 28 V CA 1.448 63.814 62.300 0.110 0.000 1.086 28 V CB -0.471 31.471 31.823 0.199 0.000 0.700 28 V HN 0.801 nan 8.190 nan 0.000 0.467 29 G N 0.702 109.539 108.800 0.062 0.000 2.164 29 G HA2 -0.124 3.839 3.960 0.005 0.000 0.212 29 G HA3 -0.124 3.839 3.960 0.005 0.000 0.212 29 G C -0.044 174.882 174.900 0.043 0.000 1.031 29 G CA 0.249 45.377 45.100 0.048 0.000 0.730 29 G HN 1.131 nan 8.290 nan 0.000 0.501 30 V N -2.798 117.126 119.914 0.017 0.000 3.158 30 V HA 0.972 5.096 4.120 0.005 0.000 0.311 30 V C 0.742 176.781 176.094 -0.091 0.000 1.181 30 V CA -0.101 62.175 62.300 -0.038 0.000 1.054 30 V CB 1.396 33.166 31.823 -0.087 0.000 1.085 30 V HN 1.553 nan 8.190 nan 0.000 0.446 31 S N 1.420 117.045 115.700 -0.126 0.000 2.600 31 S HA 0.117 4.590 4.470 0.005 0.000 0.265 31 S C 1.190 175.689 174.600 -0.169 0.000 1.325 31 S CA 0.211 58.337 58.200 -0.123 0.000 1.002 31 S CB 0.411 63.545 63.200 -0.111 0.000 0.921 31 S HN 1.228 nan 8.310 nan 0.000 0.554 32 N N 1.273 119.898 118.700 -0.124 0.000 2.149 32 N HA -0.157 4.586 4.740 0.005 0.000 0.188 32 N C 1.491 176.899 175.510 -0.170 0.000 1.019 32 N CA 1.657 54.630 53.050 -0.127 0.000 0.857 32 N CB -1.204 37.235 38.487 -0.080 0.000 0.997 32 N HN 0.442 nan 8.380 nan 0.000 0.426 33 V N 1.706 121.523 119.914 -0.161 0.000 2.343 33 V HA -0.162 3.962 4.120 0.005 0.000 0.247 33 V C 2.970 178.902 176.094 -0.270 0.000 1.051 33 V CA 1.721 63.922 62.300 -0.165 0.000 1.036 33 V CB -1.171 30.580 31.823 -0.119 0.000 0.654 33 V HN 0.529 nan 8.190 nan 0.000 0.451 34 A N 0.453 123.046 122.820 -0.378 0.000 1.892 34 A HA -0.209 4.114 4.320 0.005 0.000 0.218 34 A C 2.142 179.083 177.584 -1.072 0.000 1.188 34 A CA 2.055 53.662 52.037 -0.716 0.000 0.631 34 A CB -0.539 18.004 19.000 -0.762 0.000 0.822 34 A HN 0.413 nan 8.150 nan 0.000 0.447 35 I N -0.165 119.959 120.570 -0.743 0.000 2.163 35 I HA -0.189 3.984 4.170 0.005 0.000 0.243 35 I C 2.750 178.732 176.117 -0.225 0.000 1.085 35 I CA 1.933 62.955 61.300 -0.464 0.000 1.347 35 I CB -1.597 36.279 38.000 -0.206 0.000 1.044 35 I HN 0.424 nan 8.210 nan 0.000 0.408 36 S N 0.307 115.891 115.700 -0.193 0.000 2.359 36 S HA -0.253 4.220 4.470 0.005 0.000 0.224 36 S C 2.004 176.564 174.600 -0.067 0.000 1.035 36 S CA 1.652 59.795 58.200 -0.094 0.000 1.018 36 S CB -0.104 63.044 63.200 -0.087 0.000 0.876 36 S HN 0.506 nan 8.310 nan 0.000 0.448 37 Q N -0.659 119.061 119.800 -0.133 0.000 2.084 37 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 37 Q C 2.047 178.111 176.000 0.108 0.000 0.978 37 Q CA 1.755 57.531 55.803 -0.045 0.000 0.844 37 Q CB -0.242 28.442 28.738 -0.089 0.000 0.898 37 Q HN 0.660 nan 8.270 nan 0.000 0.426 38 W N 1.206 122.504 121.300 -0.003 0.000 2.379 38 W HA -0.093 4.566 4.660 -0.000 0.000 0.307 38 W C 1.815 178.330 176.519 -0.006 0.000 1.200 38 W CA 0.761 58.103 57.345 -0.005 0.000 1.297 38 W CB -0.798 28.660 29.460 -0.003 0.000 1.140 38 W HN 0.279 nan 8.180 nan 0.000 0.507 39 E N -0.083 120.247 120.200 0.216 0.000 2.153 39 E HA -0.166 4.188 4.350 0.005 0.000 0.194 39 E C 1.961 178.610 176.600 0.082 0.000 0.988 39 E CA 1.030 57.506 56.400 0.127 0.000 0.811 39 E CB -0.282 29.468 29.700 0.084 0.000 0.746 39 E HN 0.259 nan 8.360 nan 0.000 0.466 40 R N -0.017 120.526 120.500 0.071 0.000 2.310 40 R HA 0.112 4.455 4.340 0.005 0.000 0.202 40 R C 0.379 176.710 176.300 0.052 0.000 0.933 40 R CA 0.192 56.320 56.100 0.047 0.000 1.054 40 R CB 0.407 30.724 30.300 0.029 0.000 0.985 40 R HN -0.061 nan 8.270 nan 0.000 0.489 41 S N 0.308 116.055 115.700 0.078 0.000 3.476 41 S HA -0.223 4.250 4.470 0.005 0.000 0.309 41 S C 0.985 175.625 174.600 0.066 0.000 1.222 41 S CA 1.250 59.491 58.200 0.069 0.000 0.922 41 S CB -1.178 62.044 63.200 0.036 0.000 1.023 41 S HN 0.662 nan 8.310 nan 0.000 0.591 42 E N 1.306 121.551 120.200 0.076 0.000 2.106 42 E HA -0.093 4.261 4.350 0.005 0.000 0.192 42 E C 0.935 177.585 176.600 0.083 0.000 0.984 42 E CA 1.493 57.930 56.400 0.062 0.000 0.806 42 E CB 0.249 29.975 29.700 0.044 0.000 0.750 42 E HN 0.822 nan 8.360 nan 0.000 0.458 43 T N -2.561 112.081 114.554 0.145 0.000 2.841 43 T HA 0.470 4.823 4.350 0.005 0.000 0.296 43 T C -0.800 174.027 174.700 0.211 0.000 1.166 43 T CA -1.099 61.108 62.100 0.178 0.000 1.007 43 T CB 1.958 70.969 68.868 0.238 0.000 1.253 43 T HN -0.030 nan 8.240 nan 0.000 0.511 44 E N 1.290 121.546 120.200 0.093 0.000 2.227 44 E HA 0.517 4.870 4.350 0.005 0.000 0.268 44 E C -2.600 173.841 176.600 -0.264 0.000 0.907 44 E CA -2.484 53.849 56.400 -0.111 0.000 0.786 44 E CB 1.776 31.409 29.700 -0.111 0.000 1.191 44 E HN 0.490 nan 8.360 nan 0.000 0.411 45 P HA -0.025 nan 4.420 nan 0.000 0.271 45 P C -0.681 176.443 177.300 -0.294 0.000 1.218 45 P CA -0.270 62.353 63.100 -0.796 0.000 0.780 45 P CB 0.429 31.268 31.700 -1.435 0.000 0.901 46 N N 0.727 119.367 118.700 -0.100 0.000 2.290 46 N HA 0.040 4.783 4.740 0.005 0.000 0.269 46 N C 1.616 177.079 175.510 -0.080 0.000 1.295 46 N CA 0.260 53.279 53.050 -0.051 0.000 0.932 46 N CB -1.089 37.409 38.487 0.018 0.000 1.128 46 N HN 0.387 nan 8.380 nan 0.000 0.532 47 G N -0.586 108.186 108.800 -0.046 0.000 2.453 47 G HA2 -0.330 3.634 3.960 0.005 0.000 0.215 47 G HA3 -0.330 3.634 3.960 0.005 0.000 0.215 47 G C 1.165 176.040 174.900 -0.041 0.000 1.201 47 G CA 1.219 46.291 45.100 -0.047 0.000 0.784 47 G HN 0.876 nan 8.290 nan 0.000 0.545 48 E N 0.489 120.680 120.200 -0.015 0.000 2.077 48 E HA -0.148 4.205 4.350 0.005 0.000 0.193 48 E C 2.087 178.689 176.600 0.002 0.000 0.989 48 E CA 1.276 57.676 56.400 0.000 0.000 0.800 48 E CB -0.332 29.379 29.700 0.018 0.000 0.746 48 E HN 0.277 nan 8.360 nan 0.000 0.452 49 N N 0.766 119.469 118.700 0.005 0.000 2.216 49 N HA -0.101 4.642 4.740 0.005 0.000 0.183 49 N C 1.874 177.305 175.510 -0.131 0.000 1.017 49 N CA 0.848 53.910 53.050 0.021 0.000 0.861 49 N CB -0.311 38.270 38.487 0.157 0.000 0.986 49 N HN 0.207 nan 8.380 nan 0.000 0.428 50 L N 1.359 122.458 121.223 -0.208 0.000 2.046 50 L HA -0.034 4.309 4.340 0.005 0.000 0.208 50 L C 1.964 178.764 176.870 -0.115 0.000 1.077 50 L CA 1.328 56.029 54.840 -0.233 0.000 0.747 50 L CB -0.603 41.329 42.059 -0.211 0.000 0.896 50 L HN 0.089 nan 8.230 nan 0.000 0.432 51 L N -0.702 120.481 121.223 -0.067 0.000 2.017 51 L HA -0.183 4.160 4.340 0.005 0.000 0.208 51 L C 2.692 179.557 176.870 -0.009 0.000 1.073 51 L CA 1.303 56.125 54.840 -0.030 0.000 0.745 51 L CB -1.134 40.914 42.059 -0.018 0.000 0.894 51 L HN 0.403 nan 8.230 nan 0.000 0.432 52 A N 0.110 122.933 122.820 0.004 0.000 1.902 52 A HA -0.224 4.100 4.320 0.005 0.000 0.217 52 A C 2.218 179.831 177.584 0.047 0.000 1.181 52 A CA 1.591 53.649 52.037 0.034 0.000 0.623 52 A CB -0.659 18.377 19.000 0.060 0.000 0.818 52 A HN 0.331 nan 8.150 nan 0.000 0.443 53 L N 0.113 121.359 121.223 0.039 0.000 2.046 53 L HA -0.118 4.225 4.340 0.005 0.000 0.208 53 L C 2.488 179.382 176.870 0.040 0.000 1.077 53 L CA 2.608 57.485 54.840 0.062 0.000 0.747 53 L CB -0.628 41.433 42.059 0.003 0.000 0.896 53 L HN 0.293 nan 8.230 nan 0.000 0.432 54 S N -0.373 115.332 115.700 0.009 0.000 2.370 54 S HA -0.207 4.266 4.470 0.005 0.000 0.226 54 S C 1.895 176.513 174.600 0.029 0.000 1.033 54 S CA 1.602 59.816 58.200 0.023 0.000 1.011 54 S CB -0.309 62.897 63.200 0.010 0.000 0.852 54 S HN 0.478 nan 8.310 nan 0.000 0.457 55 K N 1.391 121.806 120.400 0.024 0.000 2.057 55 K HA 0.036 4.359 4.320 0.005 0.000 0.206 55 K C 2.449 179.067 176.600 0.029 0.000 1.050 55 K CA 1.148 57.449 56.287 0.023 0.000 0.935 55 K CB -0.334 32.178 32.500 0.020 0.000 0.715 55 K HN 0.335 nan 8.250 nan 0.000 0.439 56 A N 1.207 124.051 122.820 0.041 0.000 1.933 56 A HA -0.096 4.227 4.320 0.005 0.000 0.218 56 A C 1.906 179.518 177.584 0.046 0.000 1.175 56 A CA 1.229 53.294 52.037 0.047 0.000 0.628 56 A CB -0.407 18.632 19.000 0.065 0.000 0.814 56 A HN 0.181 nan 8.150 nan 0.000 0.444 57 L N -1.421 119.833 121.223 0.052 0.000 2.592 57 L HA 0.060 4.404 4.340 0.005 0.000 0.227 57 L C 0.230 177.121 176.870 0.035 0.000 1.127 57 L CA 0.147 55.019 54.840 0.054 0.000 0.884 57 L CB -0.252 41.854 42.059 0.078 0.000 1.065 57 L HN 0.491 nan 8.230 nan 0.000 0.457 58 Q N -0.112 119.702 119.800 0.024 0.000 2.468 58 Q HA -0.215 4.128 4.340 0.005 0.000 0.289 58 Q C -0.279 175.715 176.000 -0.010 0.000 1.299 58 Q CA 0.621 56.427 55.803 0.005 0.000 0.838 58 Q CB -2.083 26.653 28.738 -0.003 0.000 1.195 58 Q HN 0.717 nan 8.270 nan 0.000 0.456 59 C N -3.156 116.150 119.300 0.010 0.000 3.323 59 C HA 0.862 5.325 4.460 0.005 0.000 0.324 59 C C 0.732 175.748 174.990 0.043 0.000 1.428 59 C CA -0.372 58.649 59.018 0.006 0.000 1.368 59 C CB 1.653 29.412 27.740 0.032 0.000 1.731 59 C HN 0.487 nan 8.230 nan 0.000 0.455 60 S N 0.435 116.173 115.700 0.063 0.000 2.601 60 S HA 0.539 5.012 4.470 0.005 0.000 0.271 60 S C -1.830 172.817 174.600 0.077 0.000 1.305 60 S CA -0.508 57.730 58.200 0.062 0.000 1.022 60 S CB 0.786 64.021 63.200 0.057 0.000 0.940 60 S HN 0.712 nan 8.310 nan 0.000 0.525 61 P HA -0.065 nan 4.420 nan 0.000 0.218 61 P C 0.729 178.028 177.300 -0.002 0.000 1.148 61 P CA 1.088 64.187 63.100 -0.001 0.000 0.822 61 P CB -0.031 31.654 31.700 -0.024 0.000 0.784 62 D N -1.709 118.703 120.400 0.020 0.000 2.144 62 D HA -0.187 4.456 4.640 0.005 0.000 0.199 62 D C 1.873 178.188 176.300 0.025 0.000 0.984 62 D CA 1.045 55.053 54.000 0.013 0.000 0.834 62 D CB -0.863 39.950 40.800 0.022 0.000 0.955 62 D HN 0.175 nan 8.370 nan 0.000 0.465 63 Y N 1.668 121.953 120.300 -0.024 0.000 2.128 63 Y HA -0.212 4.342 4.550 0.006 0.000 0.284 63 Y C 2.229 178.115 175.900 -0.024 0.000 1.154 63 Y CA 1.426 59.514 58.100 -0.019 0.000 1.149 63 Y CB -0.506 37.945 38.460 -0.014 0.000 0.976 63 Y HN -0.085 nan 8.280 nan 0.000 0.505 64 L N -0.761 120.380 121.223 -0.137 0.000 2.017 64 L HA -0.250 4.093 4.340 0.005 0.000 0.208 64 L C 2.554 179.292 176.870 -0.221 0.000 1.073 64 L CA 1.397 56.110 54.840 -0.211 0.000 0.745 64 L CB -0.738 41.271 42.059 -0.084 0.000 0.894 64 L HN 0.286 nan 8.230 nan 0.000 0.432 65 L N 0.017 121.148 121.223 -0.153 0.000 2.017 65 L HA -0.204 4.139 4.340 0.005 0.000 0.208 65 L C 2.210 179.000 176.870 -0.133 0.000 1.073 65 L CA 1.724 56.486 54.840 -0.130 0.000 0.745 65 L CB -0.187 41.815 42.059 -0.094 0.000 0.894 65 L HN 0.405 nan 8.230 nan 0.000 0.432 66 K N -2.041 118.274 120.400 -0.141 0.000 2.477 66 K HA 0.320 4.643 4.320 0.005 0.000 0.208 66 K C 1.089 177.604 176.600 -0.142 0.000 1.117 66 K CA 0.519 56.737 56.287 -0.115 0.000 1.039 66 K CB 1.135 33.597 32.500 -0.064 0.000 0.937 66 K HN 0.096 nan 8.250 nan 0.000 0.570 67 G N 0.917 109.554 108.800 -0.271 0.000 2.205 67 G HA2 -0.305 3.658 3.960 0.005 0.000 0.261 67 G HA3 -0.305 3.658 3.960 0.005 0.000 0.261 67 G C -0.158 174.738 174.900 -0.008 0.000 0.980 67 G CA 0.797 45.710 45.100 -0.312 0.000 0.632 67 G HN 0.543 nan 8.290 nan 0.000 0.533 68 D N 0.000 120.407 120.400 0.012 0.000 0.000 68 D HA 0.000 4.643 4.640 0.005 0.000 0.000 68 D CA 0.000 54.056 54.000 0.093 0.000 0.000 68 D CB 0.000 40.893 40.800 0.155 0.000 0.000 68 D HN 0.000 nan 8.370 nan 0.000 0.000