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 3jxc_1_R DATA FIRST_RESID 3 DATA SEQUENCE TQLMGERIRA RRKKLKIRQA ALGKMVGVSN VAISQWERSE TEPNGENLLA DATA SEQUENCE LSKALQCSPD YLLKGD 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 0.228 3 T C 0.000 174.690 174.700 -0.017 0.000 1.109 3 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 3 T CB 0.000 68.863 68.868 -0.009 0.000 0.612 4 Q N 2.167 121.954 119.800 -0.023 0.000 2.297 4 Q HA 0.458 4.811 4.340 0.022 0.000 0.267 4 Q C -0.962 175.012 176.000 -0.045 0.000 1.006 4 Q CA 0.051 55.837 55.803 -0.029 0.000 0.896 4 Q CB 0.257 28.976 28.738 -0.033 0.000 1.186 4 Q HN 0.433 nan 8.270 nan 0.000 0.392 5 L N 4.104 125.305 121.223 -0.036 0.000 2.399 5 L HA 0.169 4.522 4.340 0.022 0.000 0.266 5 L C 1.579 178.414 176.870 -0.059 0.000 1.114 5 L CA -0.280 54.535 54.840 -0.040 0.000 0.804 5 L CB 0.587 42.635 42.059 -0.018 0.000 1.146 5 L HN 0.843 nan 8.230 nan 0.000 0.451 6 M N 1.342 120.899 119.600 -0.072 0.000 2.144 6 M HA -0.155 4.338 4.480 0.022 0.000 0.260 6 M C 1.750 178.023 176.300 -0.044 0.000 1.067 6 M CA 2.503 57.747 55.300 -0.094 0.000 1.095 6 M CB -0.293 32.245 32.600 -0.103 0.000 1.365 6 M HN 0.862 nan 8.290 nan 0.000 0.406 7 G N -0.239 108.560 108.800 -0.002 0.000 2.422 7 G HA2 -0.203 3.770 3.960 0.022 0.000 0.218 7 G HA3 -0.203 3.770 3.960 0.022 0.000 0.218 7 G C 1.222 176.146 174.900 0.041 0.000 1.146 7 G CA 0.961 46.090 45.100 0.048 0.000 0.769 7 G HN 0.634 nan 8.290 nan 0.000 0.547 8 E N 0.089 120.298 120.200 0.016 0.000 2.110 8 E HA -0.080 4.283 4.350 0.022 0.000 0.193 8 E C 2.742 179.356 176.600 0.025 0.000 0.988 8 E CA 0.562 56.972 56.400 0.018 0.000 0.804 8 E CB -0.080 29.623 29.700 0.006 0.000 0.745 8 E HN 0.345 nan 8.360 nan 0.000 0.458 9 R N 0.315 120.813 120.500 -0.004 0.000 2.090 9 R HA -0.052 4.301 4.340 0.022 0.000 0.228 9 R C 2.409 178.758 176.300 0.082 0.000 1.110 9 R CA 0.894 57.004 56.100 0.017 0.000 0.973 9 R CB -0.238 29.964 30.300 -0.164 0.000 0.869 9 R HN 0.190 nan 8.270 nan 0.000 0.440 10 I N 0.378 120.985 120.570 0.060 0.000 2.127 10 I HA -0.319 3.864 4.170 0.022 0.000 0.241 10 I C 2.776 178.954 176.117 0.102 0.000 1.075 10 I CA 1.366 62.725 61.300 0.099 0.000 1.334 10 I CB -0.307 37.768 38.000 0.126 0.000 1.040 10 I HN 0.139 nan 8.210 nan 0.000 0.405 11 R N 1.170 121.722 120.500 0.086 0.000 2.091 11 R HA -0.192 4.161 4.340 0.022 0.000 0.238 11 R C 2.354 178.693 176.300 0.065 0.000 1.136 11 R CA 1.679 57.821 56.100 0.070 0.000 0.959 11 R CB -0.279 30.055 30.300 0.055 0.000 0.856 11 R HN 0.378 nan 8.270 nan 0.000 0.437 12 A N 1.017 123.879 122.820 0.071 0.000 1.902 12 A HA -0.127 4.206 4.320 0.022 0.000 0.217 12 A C 2.067 179.694 177.584 0.073 0.000 1.181 12 A CA 1.129 53.208 52.037 0.070 0.000 0.623 12 A CB -0.369 18.680 19.000 0.082 0.000 0.818 12 A HN 0.218 nan 8.150 nan 0.000 0.443 13 R N -0.462 120.095 120.500 0.095 0.000 2.075 13 R HA -0.081 4.272 4.340 0.022 0.000 0.232 13 R C 2.285 178.622 176.300 0.061 0.000 1.126 13 R CA 1.557 57.706 56.100 0.082 0.000 0.963 13 R CB -0.818 29.549 30.300 0.111 0.000 0.858 13 R HN 0.712 nan 8.270 nan 0.000 0.435 14 R N 0.996 121.537 120.500 0.067 0.000 2.081 14 R HA -0.079 4.274 4.340 0.022 0.000 0.235 14 R C 1.714 178.038 176.300 0.040 0.000 1.131 14 R CA 1.213 57.346 56.100 0.055 0.000 0.960 14 R CB 0.079 30.415 30.300 0.061 0.000 0.856 14 R HN -0.078 nan 8.270 nan 0.000 0.436 15 K N 0.805 121.229 120.400 0.039 0.000 2.147 15 K HA -0.150 4.183 4.320 0.022 0.000 0.205 15 K C 1.910 178.525 176.600 0.024 0.000 1.049 15 K CA 1.133 57.438 56.287 0.029 0.000 0.936 15 K CB -0.130 32.388 32.500 0.030 0.000 0.722 15 K HN 0.045 nan 8.250 nan 0.000 0.446 16 K N 1.298 121.714 120.400 0.026 0.000 2.097 16 K HA 0.011 4.344 4.320 0.022 0.000 0.205 16 K C 1.938 178.547 176.600 0.014 0.000 1.050 16 K CA 0.873 57.170 56.287 0.018 0.000 0.938 16 K CB -0.168 32.341 32.500 0.015 0.000 0.718 16 K HN 0.045 nan 8.250 nan 0.000 0.442 17 L N 0.346 121.580 121.223 0.019 0.000 2.395 17 L HA 0.022 4.375 4.340 0.022 0.000 0.218 17 L C 0.418 177.297 176.870 0.015 0.000 1.130 17 L CA 0.581 55.431 54.840 0.016 0.000 0.826 17 L CB -0.263 41.809 42.059 0.022 0.000 0.941 17 L HN 0.218 nan 8.230 nan 0.000 0.451 18 K N 0.610 121.019 120.400 0.016 0.000 3.230 18 K HA -0.185 4.148 4.320 0.022 0.000 0.285 18 K C -0.045 176.562 176.600 0.012 0.000 1.196 18 K CA 0.698 56.993 56.287 0.013 0.000 0.838 18 K CB -1.973 30.533 32.500 0.010 0.000 1.262 18 K HN 0.516 nan 8.250 nan 0.000 0.492 19 I N -2.676 117.903 120.570 0.016 0.000 2.822 19 I HA 0.586 4.769 4.170 0.022 0.000 0.312 19 I C 0.368 176.492 176.117 0.012 0.000 1.011 19 I CA -1.289 60.019 61.300 0.013 0.000 1.105 19 I CB 1.357 39.366 38.000 0.016 0.000 1.291 19 I HN -0.220 nan 8.210 nan 0.000 0.474 20 R N 1.906 122.410 120.500 0.007 0.000 2.577 20 R HA 0.256 4.609 4.340 0.022 0.000 0.269 20 R C 0.979 177.278 176.300 -0.001 0.000 1.084 20 R CA -0.271 55.831 56.100 0.002 0.000 1.163 20 R CB 0.420 30.718 30.300 -0.003 0.000 1.100 20 R HN 0.701 nan 8.270 nan 0.000 0.547 21 Q N 0.647 120.442 119.800 -0.009 0.000 2.096 21 Q HA -0.212 4.141 4.340 0.022 0.000 0.204 21 Q C 1.712 177.692 176.000 -0.033 0.000 0.982 21 Q CA 2.112 57.902 55.803 -0.022 0.000 0.850 21 Q CB -0.201 28.514 28.738 -0.039 0.000 0.901 21 Q HN 0.726 nan 8.270 nan 0.000 0.422 22 A N 1.081 123.882 122.820 -0.031 0.000 1.902 22 A HA -0.133 4.200 4.320 0.022 0.000 0.217 22 A C 2.309 179.882 177.584 -0.019 0.000 1.181 22 A CA 1.599 53.616 52.037 -0.032 0.000 0.623 22 A CB -0.780 18.204 19.000 -0.027 0.000 0.818 22 A HN 0.410 nan 8.150 nan 0.000 0.443 23 A N -0.591 122.224 122.820 -0.009 0.000 1.902 23 A HA -0.036 4.297 4.320 0.022 0.000 0.217 23 A C 2.132 179.721 177.584 0.009 0.000 1.181 23 A CA 1.757 53.794 52.037 0.001 0.000 0.623 23 A CB -0.595 18.408 19.000 0.005 0.000 0.818 23 A HN 0.646 nan 8.150 nan 0.000 0.443 24 L N 0.109 121.339 121.223 0.013 0.000 2.056 24 L HA 0.010 4.363 4.340 0.022 0.000 0.207 24 L C 2.425 179.312 176.870 0.029 0.000 1.078 24 L CA 2.279 57.138 54.840 0.032 0.000 0.749 24 L CB -1.167 40.921 42.059 0.048 0.000 0.901 24 L HN 0.306 nan 8.230 nan 0.000 0.433 25 G N -0.785 108.008 108.800 -0.012 0.000 2.446 25 G HA2 -0.362 3.611 3.960 0.022 0.000 0.217 25 G HA3 -0.362 3.611 3.960 0.022 0.000 0.217 25 G C 1.737 176.633 174.900 -0.007 0.000 1.168 25 G CA 0.954 46.031 45.100 -0.039 0.000 0.771 25 G HN 0.431 nan 8.290 nan 0.000 0.551 26 K N -0.304 120.094 120.400 -0.004 0.000 2.063 26 K HA -0.060 4.273 4.320 0.022 0.000 0.208 26 K C 2.654 179.266 176.600 0.019 0.000 1.048 26 K CA 1.419 57.709 56.287 0.004 0.000 0.928 26 K CB -0.227 32.273 32.500 0.002 0.000 0.713 26 K HN 0.336 nan 8.250 nan 0.000 0.442 27 M N -0.040 119.577 119.600 0.027 0.000 2.159 27 M HA -0.161 4.332 4.480 0.022 0.000 0.263 27 M C 2.016 178.347 176.300 0.052 0.000 1.063 27 M CA 1.243 56.565 55.300 0.037 0.000 1.110 27 M CB 0.063 32.687 32.600 0.041 0.000 1.374 27 M HN -0.007 nan 8.290 nan 0.000 0.411 28 V N -0.847 119.111 119.914 0.073 0.000 2.878 28 V HA 0.122 4.255 4.120 0.022 0.000 0.250 28 V C 1.430 177.581 176.094 0.096 0.000 1.075 28 V CA 1.371 63.737 62.300 0.110 0.000 1.096 28 V CB -0.071 31.871 31.823 0.199 0.000 0.724 28 V HN 0.749 nan 8.190 nan 0.000 0.467 29 G N 0.774 109.612 108.800 0.063 0.000 2.145 29 G HA2 -0.115 3.858 3.960 0.022 0.000 0.176 29 G HA3 -0.115 3.858 3.960 0.022 0.000 0.176 29 G C -0.040 174.883 174.900 0.039 0.000 1.013 29 G CA 0.195 45.324 45.100 0.048 0.000 0.689 29 G HN 1.112 nan 8.290 nan 0.000 0.506 30 V N -2.663 117.256 119.914 0.010 0.000 3.167 30 V HA 0.972 5.105 4.120 0.022 0.000 0.310 30 V C 0.648 176.682 176.094 -0.099 0.000 1.207 30 V CA -0.114 62.157 62.300 -0.048 0.000 1.059 30 V CB 1.416 33.176 31.823 -0.106 0.000 1.079 30 V HN 1.484 nan 8.190 nan 0.000 0.446 31 S N 1.420 117.040 115.700 -0.134 0.000 2.600 31 S HA 0.144 4.627 4.470 0.022 0.000 0.265 31 S C 1.174 175.669 174.600 -0.176 0.000 1.325 31 S CA 0.150 58.273 58.200 -0.127 0.000 1.002 31 S CB 0.482 63.613 63.200 -0.114 0.000 0.921 31 S HN 1.222 nan 8.310 nan 0.000 0.554 32 N N 1.248 119.871 118.700 -0.128 0.000 2.192 32 N HA -0.156 4.597 4.740 0.022 0.000 0.188 32 N C 1.427 176.837 175.510 -0.165 0.000 1.013 32 N CA 1.556 54.529 53.050 -0.128 0.000 0.863 32 N CB -1.150 37.289 38.487 -0.080 0.000 0.990 32 N HN 0.439 nan 8.380 nan 0.000 0.430 33 V N 1.516 121.336 119.914 -0.157 0.000 2.407 33 V HA -0.139 3.994 4.120 0.022 0.000 0.248 33 V C 2.914 178.852 176.094 -0.260 0.000 1.055 33 V CA 1.712 63.915 62.300 -0.161 0.000 1.049 33 V CB -1.087 30.667 31.823 -0.116 0.000 0.662 33 V HN 0.534 nan 8.190 nan 0.000 0.455 34 A N 0.276 122.872 122.820 -0.373 0.000 1.902 34 A HA -0.161 4.172 4.320 0.022 0.000 0.217 34 A C 2.142 179.094 177.584 -1.052 0.000 1.181 34 A CA 1.710 53.336 52.037 -0.685 0.000 0.623 34 A CB -0.472 18.088 19.000 -0.733 0.000 0.818 34 A HN 0.396 nan 8.150 nan 0.000 0.443 35 I N -0.042 120.068 120.570 -0.767 0.000 2.163 35 I HA -0.210 3.973 4.170 0.022 0.000 0.243 35 I C 2.760 178.745 176.117 -0.221 0.000 1.085 35 I CA 1.975 62.989 61.300 -0.475 0.000 1.347 35 I CB -1.572 36.299 38.000 -0.215 0.000 1.044 35 I HN 0.418 nan 8.210 nan 0.000 0.408 36 S N 0.272 115.861 115.700 -0.184 0.000 2.359 36 S HA -0.263 4.220 4.470 0.022 0.000 0.224 36 S C 1.997 176.561 174.600 -0.061 0.000 1.035 36 S CA 1.746 59.892 58.200 -0.090 0.000 1.018 36 S CB -0.124 63.027 63.200 -0.083 0.000 0.876 36 S HN 0.519 nan 8.310 nan 0.000 0.448 37 Q N -0.666 119.062 119.800 -0.120 0.000 2.124 37 Q HA -0.104 4.249 4.340 0.022 0.000 0.202 37 Q C 2.041 178.107 176.000 0.110 0.000 0.977 37 Q CA 1.677 57.459 55.803 -0.034 0.000 0.850 37 Q CB -0.232 28.466 28.738 -0.067 0.000 0.901 37 Q HN 0.663 nan 8.270 nan 0.000 0.429 38 W N 1.321 122.620 121.300 -0.002 0.000 2.379 38 W HA -0.097 4.565 4.660 0.003 0.000 0.307 38 W C 1.810 178.327 176.519 -0.004 0.000 1.200 38 W CA 0.781 58.124 57.345 -0.003 0.000 1.297 38 W CB -0.848 28.611 29.460 -0.001 0.000 1.140 38 W HN 0.279 nan 8.180 nan 0.000 0.507 39 E N 0.071 120.402 120.200 0.218 0.000 2.118 39 E HA -0.181 4.182 4.350 0.022 0.000 0.195 39 E C 1.903 178.551 176.600 0.081 0.000 0.992 39 E CA 1.155 57.629 56.400 0.123 0.000 0.804 39 E CB -0.360 29.389 29.700 0.083 0.000 0.741 39 E HN 0.285 nan 8.360 nan 0.000 0.458 40 R N 0.196 120.738 120.500 0.069 0.000 2.313 40 R HA 0.118 4.471 4.340 0.022 0.000 0.199 40 R C 0.418 176.750 176.300 0.052 0.000 0.958 40 R CA 0.143 56.271 56.100 0.047 0.000 1.047 40 R CB 0.312 30.630 30.300 0.029 0.000 0.955 40 R HN -0.068 nan 8.270 nan 0.000 0.481 41 S N 0.486 116.232 115.700 0.077 0.000 3.521 41 S HA -0.227 4.256 4.470 0.022 0.000 0.328 41 S C 1.036 175.674 174.600 0.064 0.000 1.165 41 S CA 1.308 59.549 58.200 0.067 0.000 0.941 41 S CB -1.092 62.129 63.200 0.035 0.000 0.951 41 S HN 0.677 nan 8.310 nan 0.000 0.539 42 E N 1.081 121.327 120.200 0.076 0.000 2.107 42 E HA -0.058 4.305 4.350 0.022 0.000 0.191 42 E C 0.948 177.597 176.600 0.083 0.000 0.982 42 E CA 1.413 57.850 56.400 0.062 0.000 0.809 42 E CB 0.292 30.020 29.700 0.047 0.000 0.756 42 E HN 0.802 nan 8.360 nan 0.000 0.459 43 T N -2.537 112.103 114.554 0.144 0.000 2.812 43 T HA 0.486 4.849 4.350 0.022 0.000 0.294 43 T C -0.753 174.067 174.700 0.200 0.000 1.159 43 T CA -1.100 61.103 62.100 0.171 0.000 1.008 43 T CB 1.919 70.925 68.868 0.230 0.000 1.289 43 T HN -0.025 nan 8.240 nan 0.000 0.514 44 E N 1.237 121.493 120.200 0.092 0.000 2.256 44 E HA 0.512 4.875 4.350 0.022 0.000 0.267 44 E C -2.639 173.800 176.600 -0.268 0.000 0.892 44 E CA -2.497 53.834 56.400 -0.114 0.000 0.775 44 E CB 1.838 31.470 29.700 -0.113 0.000 1.207 44 E HN 0.500 nan 8.360 nan 0.000 0.420 45 P HA -0.037 nan 4.420 nan 0.000 0.269 45 P C -0.681 176.444 177.300 -0.292 0.000 1.209 45 P CA -0.237 62.397 63.100 -0.778 0.000 0.776 45 P CB 0.422 31.261 31.700 -1.434 0.000 0.876 46 N N 0.755 119.392 118.700 -0.105 0.000 2.285 46 N HA 0.033 4.786 4.740 0.022 0.000 0.262 46 N C 1.609 177.071 175.510 -0.079 0.000 1.299 46 N CA 0.292 53.312 53.050 -0.051 0.000 0.930 46 N CB -1.005 37.494 38.487 0.020 0.000 1.157 46 N HN 0.396 nan 8.380 nan 0.000 0.532 47 G N -0.632 108.140 108.800 -0.046 0.000 2.480 47 G HA2 -0.334 3.639 3.960 0.022 0.000 0.216 47 G HA3 -0.334 3.639 3.960 0.022 0.000 0.216 47 G C 1.141 176.018 174.900 -0.039 0.000 1.200 47 G CA 1.044 46.116 45.100 -0.046 0.000 0.782 47 G HN 0.833 nan 8.290 nan 0.000 0.554 48 E N 0.513 120.705 120.200 -0.014 0.000 2.085 48 E HA -0.192 4.171 4.350 0.022 0.000 0.194 48 E C 2.296 178.899 176.600 0.003 0.000 0.994 48 E CA 1.369 57.770 56.400 0.002 0.000 0.801 48 E CB -0.070 29.642 29.700 0.020 0.000 0.743 48 E HN 0.330 nan 8.360 nan 0.000 0.453 49 N N 0.467 119.169 118.700 0.004 0.000 2.270 49 N HA -0.127 4.626 4.740 0.022 0.000 0.181 49 N C 1.812 177.249 175.510 -0.121 0.000 1.016 49 N CA 0.600 53.663 53.050 0.022 0.000 0.870 49 N CB -0.343 38.235 38.487 0.151 0.000 0.979 49 N HN 0.194 nan 8.380 nan 0.000 0.431 50 L N 1.134 122.239 121.223 -0.196 0.000 2.017 50 L HA -0.050 4.303 4.340 0.022 0.000 0.208 50 L C 1.911 178.714 176.870 -0.112 0.000 1.073 50 L CA 1.371 56.075 54.840 -0.227 0.000 0.745 50 L CB -0.640 41.294 42.059 -0.207 0.000 0.894 50 L HN 0.065 nan 8.230 nan 0.000 0.432 51 L N -0.328 120.856 121.223 -0.064 0.000 2.017 51 L HA -0.188 4.165 4.340 0.022 0.000 0.208 51 L C 2.732 179.598 176.870 -0.007 0.000 1.073 51 L CA 1.969 56.793 54.840 -0.028 0.000 0.745 51 L CB -1.831 40.217 42.059 -0.017 0.000 0.894 51 L HN 0.459 nan 8.230 nan 0.000 0.432 52 A N -0.289 122.535 122.820 0.008 0.000 1.902 52 A HA -0.231 4.102 4.320 0.022 0.000 0.217 52 A C 2.264 179.878 177.584 0.050 0.000 1.181 52 A CA 1.636 53.695 52.037 0.037 0.000 0.623 52 A CB -0.680 18.357 19.000 0.063 0.000 0.818 52 A HN 0.352 nan 8.150 nan 0.000 0.443 53 L N 0.818 122.067 121.223 0.044 0.000 2.017 53 L HA -0.153 4.200 4.340 0.022 0.000 0.208 53 L C 2.808 179.702 176.870 0.041 0.000 1.073 53 L CA 2.882 57.761 54.840 0.065 0.000 0.745 53 L CB -0.755 41.305 42.059 0.001 0.000 0.894 53 L HN 0.517 nan 8.230 nan 0.000 0.432 54 S N -1.031 114.675 115.700 0.009 0.000 2.370 54 S HA -0.260 4.223 4.470 0.022 0.000 0.226 54 S C 2.044 176.660 174.600 0.027 0.000 1.033 54 S CA 1.430 59.643 58.200 0.022 0.000 1.011 54 S CB -0.596 62.610 63.200 0.010 0.000 0.852 54 S HN 0.546 nan 8.310 nan 0.000 0.457 55 K N 1.618 122.031 120.400 0.022 0.000 2.002 55 K HA 0.069 4.402 4.320 0.022 0.000 0.209 55 K C 2.654 179.271 176.600 0.027 0.000 1.048 55 K CA 1.227 57.526 56.287 0.021 0.000 0.930 55 K CB -0.692 31.820 32.500 0.019 0.000 0.714 55 K HN 0.489 nan 8.250 nan 0.000 0.438 56 A N 1.242 124.086 122.820 0.039 0.000 1.948 56 A HA -0.156 4.177 4.320 0.022 0.000 0.220 56 A C 1.920 179.530 177.584 0.043 0.000 1.177 56 A CA 1.468 53.532 52.037 0.045 0.000 0.636 56 A CB -0.569 18.470 19.000 0.065 0.000 0.815 56 A HN 0.221 nan 8.150 nan 0.000 0.449 57 L N -1.575 119.677 121.223 0.048 0.000 2.592 57 L HA 0.068 4.421 4.340 0.022 0.000 0.227 57 L C 0.307 177.192 176.870 0.026 0.000 1.127 57 L CA 0.133 55.001 54.840 0.048 0.000 0.884 57 L CB -0.248 41.854 42.059 0.072 0.000 1.065 57 L HN 0.485 nan 8.230 nan 0.000 0.457 58 Q N -0.220 119.589 119.800 0.016 0.000 2.468 58 Q HA -0.221 4.132 4.340 0.022 0.000 0.289 58 Q C -0.265 175.724 176.000 -0.019 0.000 1.299 58 Q CA 0.659 56.461 55.803 -0.002 0.000 0.838 58 Q CB -1.913 26.819 28.738 -0.009 0.000 1.195 58 Q HN 0.733 nan 8.270 nan 0.000 0.456 59 C N -3.306 115.994 119.300 -0.001 0.000 3.318 59 C HA 0.886 5.359 4.460 0.022 0.000 0.329 59 C C 0.639 175.648 174.990 0.031 0.000 1.449 59 C CA -0.364 58.649 59.018 -0.010 0.000 1.397 59 C CB 1.677 29.410 27.740 -0.011 0.000 1.810 59 C HN 0.487 nan 8.230 nan 0.000 0.449 60 S N 0.309 116.042 115.700 0.055 0.000 2.610 60 S HA 0.601 5.084 4.470 0.022 0.000 0.273 60 S C -1.892 172.755 174.600 0.077 0.000 1.274 60 S CA -0.614 57.621 58.200 0.058 0.000 1.023 60 S CB 1.011 64.243 63.200 0.055 0.000 0.962 60 S HN 0.697 nan 8.310 nan 0.000 0.523 61 P HA -0.076 nan 4.420 nan 0.000 0.216 61 P C 0.845 178.145 177.300 -0.001 0.000 1.150 61 P CA 1.104 64.204 63.100 -0.000 0.000 0.837 61 P CB -0.017 31.669 31.700 -0.023 0.000 0.786 62 D N -1.618 118.793 120.400 0.018 0.000 2.117 62 D HA -0.200 4.453 4.640 0.022 0.000 0.197 62 D C 1.901 178.214 176.300 0.021 0.000 0.987 62 D CA 1.145 55.152 54.000 0.011 0.000 0.829 62 D CB -0.641 40.171 40.800 0.020 0.000 0.961 62 D HN 0.192 nan 8.370 nan 0.000 0.460 63 Y N 1.932 122.217 120.300 -0.025 0.000 2.128 63 Y HA -0.212 4.349 4.550 0.018 0.000 0.284 63 Y C 2.295 178.181 175.900 -0.024 0.000 1.154 63 Y CA 1.358 59.447 58.100 -0.020 0.000 1.149 63 Y CB -0.542 37.909 38.460 -0.015 0.000 0.976 63 Y HN -0.105 nan 8.280 nan 0.000 0.505 64 L N -0.579 120.576 121.223 -0.113 0.000 2.012 64 L HA -0.265 4.088 4.340 0.022 0.000 0.210 64 L C 2.550 179.285 176.870 -0.225 0.000 1.073 64 L CA 1.491 56.210 54.840 -0.202 0.000 0.748 64 L CB -0.733 41.286 42.059 -0.067 0.000 0.891 64 L HN 0.300 nan 8.230 nan 0.000 0.431 65 L N -0.240 120.889 121.223 -0.156 0.000 2.056 65 L HA -0.181 4.172 4.340 0.022 0.000 0.207 65 L C 2.112 178.902 176.870 -0.134 0.000 1.078 65 L CA 1.540 56.301 54.840 -0.131 0.000 0.749 65 L CB -0.157 41.846 42.059 -0.094 0.000 0.901 65 L HN 0.366 nan 8.230 nan 0.000 0.433 66 K N -1.165 119.148 120.400 -0.144 0.000 2.477 66 K HA 0.343 4.676 4.320 0.022 0.000 0.208 66 K C 0.389 176.899 176.600 -0.151 0.000 1.117 66 K CA 0.363 56.579 56.287 -0.119 0.000 1.039 66 K CB 1.189 33.649 32.500 -0.067 0.000 0.937 66 K HN 0.096 nan 8.250 nan 0.000 0.570 67 G N 3.166 111.793 108.800 -0.288 0.000 3.316 67 G HA2 -0.123 3.850 3.960 0.022 0.000 0.445 67 G HA3 -0.123 3.850 3.960 0.022 0.000 0.445 67 G C -0.652 174.236 174.900 -0.020 0.000 1.002 67 G CA -0.076 44.828 45.100 -0.326 0.000 0.818 67 G HN 0.374 nan 8.290 nan 0.000 0.404 68 D N 0.000 120.568 120.400 0.280 0.000 6.856 68 D HA 0.000 4.653 4.640 0.022 0.000 0.175 68 D CA 0.000 54.172 54.000 0.287 0.000 0.868 68 D CB 0.000 40.905 40.800 0.176 0.000 0.688 68 D HN 0.000 nan 8.370 nan 0.000 0.683