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 2xok_1_K DATA FIRST_RESID 3 DATA SEQUENCE LVLAAKYIGA GISTIGLLGA GIGIAIVFAA LINGVSRNPS IKDTVFPMAI DATA SEQUENCE LGFALSEATG LFCLMVSFLL LFG 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 L HA 0.000 nan 4.340 nan 0.000 0.000 3 L C 0.000 176.833 176.870 -0.061 0.000 0.000 3 L CA 0.000 54.804 54.840 -0.061 0.000 0.000 3 L CB 0.000 42.035 42.059 -0.041 0.000 0.000 4 V N 0.708 120.589 119.914 -0.055 0.000 2.427 4 V HA -0.242 3.878 4.120 0.000 0.000 0.248 4 V C 2.099 178.160 176.094 -0.055 0.000 1.051 4 V CA 2.025 64.299 62.300 -0.043 0.000 1.048 4 V CB -0.204 31.598 31.823 -0.035 0.000 0.666 4 V HN 0.298 nan 8.190 nan 0.000 0.456 5 L N -0.344 120.818 121.223 -0.103 0.000 2.179 5 L HA -0.010 4.330 4.340 0.000 0.000 0.208 5 L C 2.609 179.269 176.870 -0.351 0.000 1.096 5 L CA 1.200 55.928 54.840 -0.187 0.000 0.779 5 L CB -0.515 41.407 42.059 -0.227 0.000 0.922 5 L HN 0.325 nan 8.230 nan 0.000 0.443 6 A N -0.172 122.493 122.820 -0.259 0.000 1.855 6 A HA -0.127 4.193 4.320 0.000 0.000 0.215 6 A C 2.355 179.884 177.584 -0.092 0.000 1.191 6 A CA 1.576 53.475 52.037 -0.230 0.000 0.613 6 A CB -0.766 18.148 19.000 -0.144 0.000 0.829 6 A HN 0.366 nan 8.150 nan 0.000 0.442 7 A N -0.912 121.881 122.820 -0.044 0.000 2.168 7 A HA -0.000 4.320 4.320 0.000 0.000 0.215 7 A C 1.970 179.581 177.584 0.046 0.000 1.152 7 A CA 1.526 53.565 52.037 0.004 0.000 0.716 7 A CB -0.364 18.634 19.000 -0.005 0.000 0.794 7 A HN 0.542 nan 8.150 nan 0.000 0.465 8 K N -1.318 119.127 120.400 0.074 0.000 2.155 8 K HA -0.063 4.257 4.320 0.000 0.000 0.203 8 K C 1.368 178.131 176.600 0.272 0.000 1.052 8 K CA 1.246 57.627 56.287 0.157 0.000 0.948 8 K CB -0.197 32.415 32.500 0.186 0.000 0.728 8 K HN 0.711 nan 8.250 nan 0.000 0.448 9 Y N -0.258 120.024 120.300 -0.030 0.000 2.347 9 Y HA -0.017 4.533 4.550 0.000 0.000 0.294 9 Y C 2.057 177.939 175.900 -0.031 0.000 1.117 9 Y CA 0.073 58.152 58.100 -0.034 0.000 1.184 9 Y CB 0.209 38.651 38.460 -0.030 0.000 1.047 9 Y HN -0.041 nan 8.280 nan 0.000 0.546 10 I N -0.254 120.400 120.570 0.141 0.000 2.252 10 I HA -0.220 3.950 4.170 0.000 0.000 0.245 10 I C 2.643 178.786 176.117 0.043 0.000 1.102 10 I CA 1.420 62.760 61.300 0.066 0.000 1.385 10 I CB -0.714 37.311 38.000 0.042 0.000 1.064 10 I HN 0.242 nan 8.210 nan 0.000 0.414 11 G N 0.454 109.282 108.800 0.047 0.000 2.450 11 G HA2 -0.236 3.725 3.960 0.000 0.000 0.220 11 G HA3 -0.236 3.725 3.960 0.000 0.000 0.220 11 G C 1.776 176.685 174.900 0.015 0.000 1.130 11 G CA 0.849 45.967 45.100 0.030 0.000 0.760 11 G HN 0.501 nan 8.290 nan 0.000 0.557 12 A N 0.439 123.261 122.820 0.002 0.000 2.016 12 A HA 0.323 4.644 4.320 0.000 0.000 0.217 12 A C 2.583 180.134 177.584 -0.054 0.000 1.162 12 A CA 1.697 53.703 52.037 -0.050 0.000 0.662 12 A CB -0.515 18.410 19.000 -0.125 0.000 0.812 12 A HN 0.437 nan 8.150 nan 0.000 0.450 13 G N -0.274 108.508 108.800 -0.029 0.000 2.453 13 G HA2 -0.013 3.947 3.960 0.000 0.000 0.215 13 G HA3 -0.013 3.947 3.960 0.000 0.000 0.215 13 G C 1.332 176.230 174.900 -0.005 0.000 1.147 13 G CA 0.804 45.892 45.100 -0.021 0.000 0.802 13 G HN 0.348 nan 8.290 nan 0.000 0.535 14 I N 1.651 122.224 120.570 0.004 0.000 2.493 14 I HA -0.069 4.102 4.170 0.000 0.000 0.254 14 I C 2.566 178.690 176.117 0.012 0.000 1.160 14 I CA 0.852 62.157 61.300 0.009 0.000 1.445 14 I CB -0.702 37.306 38.000 0.012 0.000 1.086 14 I HN 0.084 nan 8.210 nan 0.000 0.433 15 S N 0.800 116.506 115.700 0.011 0.000 2.447 15 S HA -0.113 4.357 4.470 0.000 0.000 0.233 15 S C 1.904 176.519 174.600 0.026 0.000 1.006 15 S CA 1.621 59.834 58.200 0.021 0.000 0.957 15 S CB -0.277 62.937 63.200 0.025 0.000 0.773 15 S HN 0.561 nan 8.310 nan 0.000 0.507 16 T N 1.340 115.903 114.554 0.015 0.000 3.035 16 T HA 0.131 4.482 4.350 0.000 0.000 0.268 16 T C 1.517 176.231 174.700 0.023 0.000 1.109 16 T CA 0.488 62.600 62.100 0.020 0.000 1.119 16 T CB -0.353 68.519 68.868 0.006 0.000 0.900 16 T HN 0.293 nan 8.240 nan 0.000 0.503 17 I N 2.065 122.647 120.570 0.020 0.000 2.614 17 I HA 0.049 4.219 4.170 0.000 0.000 0.258 17 I C 2.683 178.815 176.117 0.025 0.000 1.189 17 I CA 0.792 62.104 61.300 0.021 0.000 1.462 17 I CB -0.594 37.416 38.000 0.017 0.000 1.092 17 I HN 0.318 nan 8.210 nan 0.000 0.442 18 G N 0.399 109.217 108.800 0.030 0.000 2.448 18 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 18 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 18 G C 1.648 176.571 174.900 0.038 0.000 1.127 18 G CA 0.297 45.419 45.100 0.035 0.000 0.766 18 G HN 0.337 nan 8.290 nan 0.000 0.552 19 L N -0.023 121.223 121.223 0.039 0.000 2.376 19 L HA 0.157 4.497 4.340 0.000 0.000 0.219 19 L C 2.575 179.467 176.870 0.037 0.000 1.133 19 L CA 0.002 54.866 54.840 0.041 0.000 0.816 19 L CB -0.125 41.960 42.059 0.044 0.000 0.933 19 L HN 0.232 nan 8.230 nan 0.000 0.449 20 L N -0.394 120.848 121.223 0.032 0.000 2.079 20 L HA -0.163 4.177 4.340 0.000 0.000 0.210 20 L C 2.300 179.189 176.870 0.033 0.000 1.081 20 L CA 1.603 56.461 54.840 0.030 0.000 0.752 20 L CB -0.391 41.683 42.059 0.025 0.000 0.896 20 L HN 0.273 nan 8.230 nan 0.000 0.433 21 G N -1.342 107.478 108.800 0.034 0.000 2.394 21 G HA2 -0.184 3.776 3.960 0.000 0.000 0.215 21 G HA3 -0.184 3.776 3.960 0.000 0.000 0.215 21 G C 1.600 176.524 174.900 0.041 0.000 1.165 21 G CA 0.557 45.678 45.100 0.035 0.000 0.784 21 G HN 0.528 nan 8.290 nan 0.000 0.535 22 A N 0.829 123.674 122.820 0.041 0.000 1.930 22 A HA 0.223 4.543 4.320 0.000 0.000 0.217 22 A C 2.636 180.257 177.584 0.061 0.000 1.175 22 A CA 1.940 54.004 52.037 0.043 0.000 0.627 22 A CB -0.875 18.144 19.000 0.032 0.000 0.815 22 A HN 0.462 nan 8.150 nan 0.000 0.443 23 G N -0.009 108.824 108.800 0.056 0.000 2.402 23 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 23 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 23 G C 1.511 176.448 174.900 0.062 0.000 1.162 23 G CA 1.097 46.232 45.100 0.058 0.000 0.777 23 G HN 0.457 nan 8.290 nan 0.000 0.539 24 I N 1.230 121.833 120.570 0.055 0.000 2.353 24 I HA -0.020 4.150 4.170 0.000 0.000 0.248 24 I C 3.053 179.215 176.117 0.074 0.000 1.119 24 I CA 0.713 62.047 61.300 0.057 0.000 1.417 24 I CB -0.355 37.672 38.000 0.045 0.000 1.078 24 I HN 0.241 nan 8.210 nan 0.000 0.421 25 G N 1.931 110.777 108.800 0.076 0.000 2.491 25 G HA2 -0.247 3.713 3.960 0.000 0.000 0.218 25 G HA3 -0.247 3.713 3.960 0.000 0.000 0.218 25 G C 1.538 176.521 174.900 0.138 0.000 1.180 25 G CA 0.771 45.924 45.100 0.088 0.000 0.774 25 G HN 0.191 nan 8.290 nan 0.000 0.562 26 I N 2.058 122.734 120.570 0.176 0.000 2.163 26 I HA -0.152 4.018 4.170 0.000 0.000 0.243 26 I C 3.304 179.592 176.117 0.286 0.000 1.085 26 I CA 1.156 62.633 61.300 0.295 0.000 1.347 26 I CB -1.640 36.543 38.000 0.304 0.000 1.044 26 I HN 0.269 nan 8.210 nan 0.000 0.408 27 A N 1.423 124.346 122.820 0.171 0.000 1.892 27 A HA -0.211 4.109 4.320 0.000 0.000 0.218 27 A C 2.440 180.123 177.584 0.164 0.000 1.188 27 A CA 1.764 53.888 52.037 0.144 0.000 0.631 27 A CB -0.916 18.134 19.000 0.085 0.000 0.822 27 A HN 0.392 nan 8.150 nan 0.000 0.447 28 I N -0.692 119.958 120.570 0.133 0.000 2.163 28 I HA -0.248 3.922 4.170 0.000 0.000 0.243 28 I C 2.416 178.601 176.117 0.114 0.000 1.085 28 I CA 1.431 62.794 61.300 0.106 0.000 1.347 28 I CB -0.365 37.682 38.000 0.079 0.000 1.044 28 I HN 0.188 nan 8.210 nan 0.000 0.408 29 V N 0.377 120.377 119.914 0.143 0.000 2.295 29 V HA -0.291 3.829 4.120 0.000 0.000 0.246 29 V C 2.212 178.340 176.094 0.056 0.000 1.049 29 V CA 2.004 64.358 62.300 0.090 0.000 1.024 29 V CB -0.610 31.271 31.823 0.096 0.000 0.648 29 V HN 0.230 nan 8.190 nan 0.000 0.447 30 F N 0.451 120.446 119.950 0.076 0.000 2.234 30 F HA -0.081 4.446 4.527 0.000 0.000 0.299 30 F C 2.343 178.176 175.800 0.055 0.000 1.087 30 F CA 1.228 59.271 58.000 0.071 0.000 1.340 30 F CB -0.662 38.373 39.000 0.059 0.000 1.031 30 F HN 0.089 nan 8.300 nan 0.000 0.500 31 A N -0.131 122.809 122.820 0.201 0.000 1.902 31 A HA -0.083 4.237 4.320 0.000 0.000 0.217 31 A C 2.364 179.992 177.584 0.074 0.000 1.181 31 A CA 1.705 53.813 52.037 0.119 0.000 0.623 31 A CB -1.239 17.817 19.000 0.093 0.000 0.818 31 A HN 0.287 nan 8.150 nan 0.000 0.443 32 A N -0.540 122.314 122.820 0.057 0.000 2.066 32 A HA 0.088 4.408 4.320 0.000 0.000 0.218 32 A C 2.073 179.664 177.584 0.012 0.000 1.157 32 A CA 1.243 53.297 52.037 0.029 0.000 0.670 32 A CB -0.412 18.601 19.000 0.021 0.000 0.804 32 A HN 0.575 nan 8.150 nan 0.000 0.453 33 L N 0.655 121.877 121.223 -0.002 0.000 2.072 33 L HA -0.091 4.249 4.340 0.000 0.000 0.205 33 L C 2.264 179.143 176.870 0.015 0.000 1.079 33 L CA 2.396 57.224 54.840 -0.020 0.000 0.752 33 L CB -0.547 41.444 42.059 -0.113 0.000 0.906 33 L HN 0.625 nan 8.230 nan 0.000 0.436 34 I N -2.805 117.789 120.570 0.040 0.000 2.617 34 I HA -0.131 4.039 4.170 0.000 0.000 0.256 34 I C 2.024 178.153 176.117 0.020 0.000 1.167 34 I CA 0.867 62.186 61.300 0.032 0.000 1.469 34 I CB -0.657 37.375 38.000 0.053 0.000 1.098 34 I HN 0.186 nan 8.210 nan 0.000 0.436 35 N N 2.167 120.881 118.700 0.024 0.000 2.216 35 N HA -0.060 4.680 4.740 0.000 0.000 0.183 35 N C 2.006 177.522 175.510 0.010 0.000 1.017 35 N CA 1.710 54.770 53.050 0.017 0.000 0.861 35 N CB -0.417 38.082 38.487 0.020 0.000 0.986 35 N HN 0.565 nan 8.380 nan 0.000 0.428 36 G N 0.071 108.877 108.800 0.010 0.000 2.422 36 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 36 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 36 G C 1.492 176.394 174.900 0.004 0.000 1.140 36 G CA 0.481 45.585 45.100 0.006 0.000 0.775 36 G HN 0.214 nan 8.290 nan 0.000 0.545 37 V N 0.848 120.763 119.914 0.003 0.000 3.406 37 V HA -0.004 4.116 4.120 0.000 0.000 0.263 37 V C 2.534 178.623 176.094 -0.008 0.000 1.172 37 V CA 1.330 63.627 62.300 -0.005 0.000 1.140 37 V CB 0.372 32.186 31.823 -0.014 0.000 0.784 37 V HN 0.287 nan 8.190 nan 0.000 0.467 38 S N 0.302 116.000 115.700 -0.004 0.000 2.555 38 S HA -0.020 4.450 4.470 0.000 0.000 0.230 38 S C 1.878 176.477 174.600 -0.002 0.000 0.978 38 S CA 0.769 58.967 58.200 -0.004 0.000 0.934 38 S CB -0.167 63.033 63.200 0.000 0.000 0.766 38 S HN 0.624 nan 8.310 nan 0.000 0.533 39 R N 0.624 121.123 120.500 -0.001 0.000 2.254 39 R HA 0.245 4.585 4.340 0.000 0.000 0.193 39 R C 0.150 176.450 176.300 -0.001 0.000 0.929 39 R CA -0.183 55.917 56.100 -0.000 0.000 1.038 39 R CB 0.022 30.323 30.300 0.002 0.000 1.009 39 R HN 0.179 nan 8.270 nan 0.000 0.512 40 N N 0.107 118.806 118.700 -0.002 0.000 6.799 40 N HA -0.132 4.608 4.740 0.000 0.000 0.418 40 N C -2.289 173.221 175.510 0.000 0.000 0.942 40 N CA 1.023 54.071 53.050 -0.003 0.000 1.476 40 N CB -0.648 37.836 38.487 -0.006 0.000 0.802 40 N HN 0.086 nan 8.380 nan 0.000 0.350 41 P HA 0.114 nan 4.420 nan 0.000 0.261 41 P C -0.385 176.916 177.300 0.001 0.000 1.352 41 P CA 0.428 63.527 63.100 -0.001 0.000 0.891 41 P CB -0.335 31.365 31.700 -0.001 0.000 1.383 42 S N -0.200 115.503 115.700 0.006 0.000 3.334 42 S HA 0.228 4.698 4.470 0.000 0.000 0.188 42 S C 0.943 175.560 174.600 0.029 0.000 1.404 42 S CA -0.686 57.524 58.200 0.017 0.000 1.040 42 S CB -0.644 62.566 63.200 0.018 0.000 1.352 42 S HN 0.006 nan 8.310 nan 0.000 0.501 43 I N 0.584 121.164 120.570 0.017 0.000 2.270 43 I HA 0.366 4.536 4.170 0.000 0.000 0.239 43 I C 0.657 176.823 176.117 0.081 0.000 1.080 43 I CA 1.134 62.445 61.300 0.019 0.000 1.383 43 I CB -0.118 37.838 38.000 -0.074 0.000 1.097 43 I HN 0.218 nan 8.210 nan 0.000 0.420 44 K N 2.625 123.054 120.400 0.048 0.000 2.278 44 K HA 0.253 4.573 4.320 0.000 0.000 0.289 44 K C -1.277 175.362 176.600 0.064 0.000 1.080 44 K CA 0.175 56.507 56.287 0.074 0.000 0.934 44 K CB -0.843 31.682 32.500 0.042 0.000 1.093 44 K HN 0.521 nan 8.250 nan 0.000 0.459 45 D N 1.649 122.098 120.400 0.081 0.000 10.594 45 D HA -0.149 4.491 4.640 0.000 0.000 0.330 45 D C 0.225 176.553 176.300 0.047 0.000 3.155 45 D CA 0.973 55.003 54.000 0.050 0.000 2.720 45 D CB -0.405 40.413 40.800 0.031 0.000 1.258 45 D HN 0.635 nan 8.370 nan 0.000 0.953 46 T N -1.564 113.005 114.554 0.025 0.000 13.862 46 T HA -0.322 4.028 4.350 0.000 0.000 0.419 46 T C 1.352 176.059 174.700 0.012 0.000 1.441 46 T CA 1.911 64.020 62.100 0.015 0.000 2.342 46 T CB -1.297 67.580 68.868 0.016 0.000 2.775 46 T HN 0.388 nan 8.240 nan 0.000 0.414 47 V N 1.066 120.998 119.914 0.030 0.000 2.331 47 V HA 0.144 4.264 4.120 0.000 0.000 0.242 47 V C 1.890 178.000 176.094 0.027 0.000 1.034 47 V CA 2.357 64.669 62.300 0.020 0.000 1.027 47 V CB -0.697 31.139 31.823 0.022 0.000 0.667 47 V HN 0.526 nan 8.190 nan 0.000 0.457 48 F N 2.293 122.199 119.950 -0.073 0.000 2.171 48 F HA -0.047 4.480 4.527 0.000 0.000 0.300 48 F C -0.251 175.501 175.800 -0.080 0.000 1.090 48 F CA 1.373 59.316 58.000 -0.096 0.000 1.293 48 F CB -1.604 37.361 39.000 -0.059 0.000 1.013 48 F HN 0.246 nan 8.300 nan 0.000 0.486 49 P HA -0.213 nan 4.420 nan 0.000 0.216 49 P C 1.813 178.970 177.300 -0.238 0.000 1.150 49 P CA 1.961 64.906 63.100 -0.258 0.000 0.843 49 P CB -0.227 31.416 31.700 -0.095 0.000 0.787 50 M N -1.864 117.634 119.600 -0.170 0.000 2.558 50 M HA 0.075 4.555 4.480 0.000 0.000 0.255 50 M C 1.775 177.976 176.300 -0.165 0.000 1.113 50 M CA 0.636 55.859 55.300 -0.128 0.000 1.097 50 M CB -0.282 32.272 32.600 -0.077 0.000 1.426 50 M HN -0.118 nan 8.290 nan 0.000 0.488 51 A N 0.432 123.075 122.820 -0.295 0.000 2.216 51 A HA -0.002 4.319 4.320 0.000 0.000 0.214 51 A C 1.780 179.215 177.584 -0.248 0.000 1.160 51 A CA 0.990 52.758 52.037 -0.449 0.000 0.725 51 A CB -0.694 17.820 19.000 -0.810 0.000 0.784 51 A HN 0.542 nan 8.150 nan 0.000 0.472 52 I N -2.125 118.358 120.570 -0.146 0.000 3.526 52 I HA 0.096 4.266 4.170 0.000 0.000 0.294 52 I C 2.067 178.250 176.117 0.109 0.000 1.229 52 I CA 0.209 61.553 61.300 0.074 0.000 1.408 52 I CB 0.028 37.998 38.000 -0.050 0.000 1.127 52 I HN 0.265 nan 8.210 nan 0.000 0.439 53 L N 0.890 122.116 121.223 0.004 0.000 2.095 53 L HA 0.081 4.421 4.340 0.000 0.000 0.204 53 L C 2.402 179.276 176.870 0.007 0.000 1.080 53 L CA 1.386 56.225 54.840 -0.002 0.000 0.759 53 L CB -0.311 41.732 42.059 -0.026 0.000 0.914 53 L HN 0.251 nan 8.230 nan 0.000 0.439 54 G N -0.694 108.114 108.800 0.013 0.000 2.403 54 G HA2 -0.330 3.630 3.960 0.000 0.000 0.216 54 G HA3 -0.330 3.630 3.960 0.000 0.000 0.216 54 G C 1.425 176.376 174.900 0.085 0.000 1.154 54 G CA 0.699 45.816 45.100 0.028 0.000 0.784 54 G HN 0.447 nan 8.290 nan 0.000 0.538 55 F N 2.488 122.454 119.950 0.026 0.000 2.146 55 F HA 0.155 4.683 4.527 0.000 0.000 0.298 55 F C 2.656 178.492 175.800 0.061 0.000 1.096 55 F CA 1.270 59.335 58.000 0.108 0.000 1.275 55 F CB -0.314 38.834 39.000 0.246 0.000 1.008 55 F HN 0.210 nan 8.300 nan 0.000 0.480 56 A N 1.168 123.815 122.820 -0.288 0.000 1.877 56 A HA -0.121 4.199 4.320 0.000 0.000 0.216 56 A C 2.265 179.679 177.584 -0.283 0.000 1.186 56 A CA 1.852 53.656 52.037 -0.389 0.000 0.620 56 A CB -1.302 17.628 19.000 -0.116 0.000 0.822 56 A HN 0.514 nan 8.150 nan 0.000 0.443 57 L N -0.741 120.396 121.223 -0.144 0.000 2.362 57 L HA -0.069 4.271 4.340 0.000 0.000 0.219 57 L C 2.581 179.404 176.870 -0.078 0.000 1.134 57 L CA 1.252 56.044 54.840 -0.081 0.000 0.807 57 L CB -0.194 41.845 42.059 -0.033 0.000 0.927 57 L HN 0.464 nan 8.230 nan 0.000 0.447 58 S N -1.111 114.518 115.700 -0.119 0.000 2.492 58 S HA -0.026 4.444 4.470 0.000 0.000 0.218 58 S C 1.711 176.233 174.600 -0.130 0.000 1.016 58 S CA 0.098 58.253 58.200 -0.074 0.000 0.916 58 S CB 0.184 63.383 63.200 -0.001 0.000 0.791 58 S HN 0.334 nan 8.310 nan 0.000 0.513 59 E N 0.405 120.416 120.200 -0.315 0.000 2.474 59 E HA 0.202 4.552 4.350 0.000 0.000 0.194 59 E C 1.629 178.096 176.600 -0.221 0.000 1.041 59 E CA 0.368 56.580 56.400 -0.314 0.000 0.874 59 E CB 0.148 29.474 29.700 -0.623 0.000 0.914 59 E HN 0.555 nan 8.360 nan 0.000 0.498 60 A N 0.255 122.962 122.820 -0.189 0.000 2.119 60 A HA -0.087 4.233 4.320 0.000 0.000 0.217 60 A C 2.175 179.765 177.584 0.010 0.000 1.153 60 A CA 1.239 53.197 52.037 -0.132 0.000 0.692 60 A CB -0.367 18.590 19.000 -0.072 0.000 0.799 60 A HN 0.148 nan 8.150 nan 0.000 0.458 61 T N -0.238 114.331 114.554 0.026 0.000 2.701 61 T HA -0.042 4.308 4.350 0.000 0.000 0.263 61 T C 2.019 176.762 174.700 0.072 0.000 1.040 61 T CA 1.488 63.636 62.100 0.081 0.000 1.147 61 T CB -0.587 68.307 68.868 0.043 0.000 0.865 61 T HN 0.545 nan 8.240 nan 0.000 0.426 62 G N 0.993 109.800 108.800 0.012 0.000 2.422 62 G HA2 -0.077 3.883 3.960 0.000 0.000 0.218 62 G HA3 -0.077 3.883 3.960 0.000 0.000 0.218 62 G C 1.508 176.409 174.900 0.002 0.000 1.140 62 G CA 0.357 45.465 45.100 0.015 0.000 0.775 62 G HN 0.420 nan 8.290 nan 0.000 0.545 63 L N -0.973 120.208 121.223 -0.071 0.000 2.109 63 L HA 0.149 4.489 4.340 0.000 0.000 0.207 63 L C 2.490 179.293 176.870 -0.111 0.000 1.086 63 L CA 0.633 55.386 54.840 -0.145 0.000 0.760 63 L CB -0.290 41.599 42.059 -0.283 0.000 0.910 63 L HN 0.171 nan 8.230 nan 0.000 0.437 64 F N -1.829 118.116 119.950 -0.010 0.000 2.661 64 F HA -0.172 4.355 4.527 0.000 0.000 0.298 64 F C 2.391 178.202 175.800 0.018 0.000 1.137 64 F CA 0.138 58.139 58.000 0.002 0.000 1.454 64 F CB 0.063 39.060 39.000 -0.005 0.000 1.103 64 F HN 0.216 nan 8.300 nan 0.000 0.577 65 C N -0.614 118.799 119.300 0.188 0.000 2.513 65 C HA 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-0.058 54.800 54.840 0.029 0.000 0.917 72 L CB -0.141 41.932 42.059 0.024 0.000 1.104 72 L HN 0.267 nan 8.230 nan 0.000 0.445 73 L N -2.104 119.109 121.223 -0.017 0.000 2.356 73 L HA 0.094 4.434 4.340 0.000 0.000 0.193 73 L C 1.681 178.596 176.870 0.075 0.000 1.087 73 L CA 0.673 55.469 54.840 -0.072 0.000 0.817 73 L CB -0.040 41.894 42.059 -0.207 0.000 1.035 73 L HN 0.143 nan 8.230 nan 0.000 0.482 74 F N -0.501 119.465 119.950 0.027 0.000 2.350 74 F HA 0.521 5.048 4.527 0.000 0.000 0.253 74 F C 0.952 176.783 175.800 0.053 0.000 1.088 74 F CA 0.804 58.834 58.000 0.050 0.000 1.037 74 F CB 0.381 39.423 39.000 0.070 0.000 1.107 74 F HN -0.046 nan 8.300 nan 0.000 0.603 75 G N 0.000 108.947 108.800 0.245 0.000 5.446 75 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 75 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 75 G CA 0.000 nan 45.100 nan 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925