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 1huu_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNKTELINAV AETSGLSKKD ATKAVDAVFD SITEALRKGD KVQLIGFGNF DATA SEQUENCE EVRERXXXXX XXXXXXXXXX XXXXKVPAFK PGKALKDAVK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 N N 3.563 122.252 118.700 -0.018 0.000 2.604 2 N HA 0.419 5.159 4.740 0.001 0.000 0.297 2 N C 0.210 175.700 175.510 -0.033 0.000 1.266 2 N CA -0.657 52.374 53.050 -0.030 0.000 0.961 2 N CB 0.644 39.116 38.487 -0.026 0.000 1.166 2 N HN 0.730 nan 8.380 nan 0.000 0.601 3 K N -0.992 119.380 120.400 -0.046 0.000 2.057 3 K HA -0.102 4.219 4.320 0.001 0.000 0.207 3 K C 1.225 177.816 176.600 -0.015 0.000 1.049 3 K CA 1.636 57.898 56.287 -0.042 0.000 0.931 3 K CB -0.415 32.050 32.500 -0.058 0.000 0.714 3 K HN 0.629 nan 8.250 nan 0.000 0.440 4 T N 1.191 115.737 114.554 -0.014 0.000 2.759 4 T HA -0.132 4.218 4.350 0.001 0.000 0.269 4 T C 1.327 176.026 174.700 -0.001 0.000 1.042 4 T CA 1.653 63.749 62.100 -0.006 0.000 1.140 4 T CB -0.131 68.732 68.868 -0.007 0.000 0.864 4 T HN 0.422 nan 8.240 nan 0.000 0.455 5 E N 0.430 120.628 120.200 -0.003 0.000 2.152 5 E HA -0.013 4.338 4.350 0.001 0.000 0.192 5 E C 2.106 178.710 176.600 0.007 0.000 0.983 5 E CA 0.454 56.855 56.400 0.001 0.000 0.818 5 E CB -0.181 29.520 29.700 0.000 0.000 0.758 5 E HN 0.242 nan 8.360 nan 0.000 0.467 6 L N 1.251 122.479 121.223 0.008 0.000 2.027 6 L HA -0.124 4.217 4.340 0.001 0.000 0.206 6 L C 2.020 178.905 176.870 0.025 0.000 1.074 6 L CA 1.516 56.368 54.840 0.021 0.000 0.745 6 L CB -0.253 41.823 42.059 0.028 0.000 0.898 6 L HN 0.086 nan 8.230 nan 0.000 0.433 7 I N -0.081 120.502 120.570 0.023 0.000 2.208 7 I HA -0.360 3.811 4.170 0.001 0.000 0.245 7 I C 2.114 178.238 176.117 0.012 0.000 1.097 7 I CA 1.880 63.192 61.300 0.021 0.000 1.363 7 I CB -0.529 37.482 38.000 0.017 0.000 1.051 7 I HN 0.458 nan 8.210 nan 0.000 0.413 8 N N 0.677 119.382 118.700 0.009 0.000 2.084 8 N HA -0.167 4.574 4.740 0.001 0.000 0.190 8 N C 2.002 177.517 175.510 0.007 0.000 1.030 8 N CA 1.206 54.260 53.050 0.006 0.000 0.849 8 N CB -0.200 38.290 38.487 0.005 0.000 1.012 8 N HN 0.332 nan 8.380 nan 0.000 0.423 9 A N 0.869 123.695 122.820 0.009 0.000 1.902 9 A HA -0.097 4.224 4.320 0.001 0.000 0.217 9 A C 2.417 180.006 177.584 0.008 0.000 1.181 9 A CA 1.182 53.224 52.037 0.010 0.000 0.623 9 A CB -0.774 18.235 19.000 0.014 0.000 0.818 9 A HN 0.101 nan 8.150 nan 0.000 0.443 10 V N -0.105 119.814 119.914 0.008 0.000 2.295 10 V HA -0.247 3.874 4.120 0.001 0.000 0.246 10 V C 3.066 179.160 176.094 -0.000 0.000 1.049 10 V CA 1.954 64.256 62.300 0.003 0.000 1.024 10 V CB -1.374 30.451 31.823 0.004 0.000 0.648 10 V HN 0.624 nan 8.190 nan 0.000 0.447 11 A N -0.050 122.771 122.820 0.002 0.000 1.865 11 A HA -0.321 3.999 4.320 0.001 0.000 0.217 11 A C 2.299 179.883 177.584 0.000 0.000 1.191 11 A CA 2.277 54.314 52.037 -0.000 0.000 0.623 11 A CB -0.662 18.339 19.000 0.001 0.000 0.826 11 A HN 0.652 nan 8.150 nan 0.000 0.444 12 E N -1.072 119.129 120.200 0.002 0.000 2.085 12 E HA -0.182 4.168 4.350 0.001 0.000 0.194 12 E C 1.973 178.574 176.600 0.002 0.000 0.994 12 E CA 1.817 58.218 56.400 0.002 0.000 0.801 12 E CB -0.222 29.480 29.700 0.004 0.000 0.743 12 E HN 0.535 nan 8.360 nan 0.000 0.453 13 T N -0.266 114.289 114.554 0.002 0.000 2.812 13 T HA -0.121 4.230 4.350 0.001 0.000 0.264 13 T C 1.968 176.667 174.700 -0.001 0.000 1.042 13 T CA 1.454 63.555 62.100 0.001 0.000 1.140 13 T CB -0.200 68.669 68.868 0.002 0.000 0.870 13 T HN 0.320 nan 8.240 nan 0.000 0.445 14 S N 0.182 115.880 115.700 -0.004 0.000 2.528 14 S HA 0.323 4.794 4.470 0.001 0.000 0.219 14 S C 1.812 176.409 174.600 -0.005 0.000 0.985 14 S CA 0.703 58.899 58.200 -0.006 0.000 0.914 14 S CB -0.172 63.022 63.200 -0.010 0.000 0.776 14 S HN 0.704 nan 8.310 nan 0.000 0.526 15 G N 0.830 109.628 108.800 -0.003 0.000 2.143 15 G HA2 -0.214 3.747 3.960 0.001 0.000 0.248 15 G HA3 -0.214 3.747 3.960 0.001 0.000 0.248 15 G C -0.137 174.760 174.900 -0.004 0.000 0.991 15 G CA 0.413 45.511 45.100 -0.003 0.000 0.689 15 G HN 0.541 nan 8.290 nan 0.000 0.522 16 L N 1.131 122.351 121.223 -0.005 0.000 2.375 16 L HA 0.626 4.967 4.340 0.001 0.000 0.268 16 L C 1.438 178.306 176.870 -0.004 0.000 1.058 16 L CA -0.364 54.473 54.840 -0.005 0.000 0.803 16 L CB 1.526 43.580 42.059 -0.008 0.000 1.212 16 L HN 0.394 nan 8.230 nan 0.000 0.451 17 S N 0.469 116.167 115.700 -0.004 0.000 2.593 17 S HA 0.135 4.606 4.470 0.001 0.000 0.269 17 S C 0.909 175.507 174.600 -0.002 0.000 1.334 17 S CA -0.658 57.541 58.200 -0.003 0.000 1.015 17 S CB 1.229 64.427 63.200 -0.003 0.000 0.912 17 S HN 0.504 nan 8.310 nan 0.000 0.541 18 K N 1.111 121.511 120.400 -0.001 0.000 2.074 18 K HA -0.116 4.205 4.320 0.001 0.000 0.209 18 K C 2.014 178.614 176.600 0.000 0.000 1.048 18 K CA 1.394 57.681 56.287 0.000 0.000 0.926 18 K CB -0.463 32.037 32.500 0.001 0.000 0.713 18 K HN 0.671 nan 8.250 nan 0.000 0.444 19 K N 0.933 121.333 120.400 -0.001 0.000 2.057 19 K HA -0.147 4.174 4.320 0.001 0.000 0.207 19 K C 1.370 177.968 176.600 -0.002 0.000 1.049 19 K CA 1.495 57.781 56.287 -0.001 0.000 0.931 19 K CB -0.001 32.498 32.500 -0.002 0.000 0.714 19 K HN 0.119 nan 8.250 nan 0.000 0.440 20 D N -0.008 120.390 120.400 -0.004 0.000 2.194 20 D HA -0.056 4.585 4.640 0.001 0.000 0.204 20 D C 1.688 177.983 176.300 -0.007 0.000 0.964 20 D CA 0.928 54.924 54.000 -0.007 0.000 0.846 20 D CB 0.016 40.812 40.800 -0.008 0.000 0.962 20 D HN 0.234 nan 8.370 nan 0.000 0.490 21 A N 0.481 123.298 122.820 -0.004 0.000 1.969 21 A HA -0.117 4.204 4.320 0.001 0.000 0.218 21 A C 2.317 179.904 177.584 0.004 0.000 1.169 21 A CA 1.596 53.632 52.037 -0.003 0.000 0.635 21 A CB -0.670 18.330 19.000 0.000 0.000 0.810 21 A HN 0.153 nan 8.150 nan 0.000 0.445 22 T N 0.076 114.633 114.554 0.005 0.000 2.737 22 T HA -0.100 4.250 4.350 0.001 0.000 0.265 22 T C 1.987 176.694 174.700 0.010 0.000 1.038 22 T CA 1.415 63.521 62.100 0.011 0.000 1.144 22 T CB -0.129 68.744 68.868 0.007 0.000 0.866 22 T HN 0.361 nan 8.240 nan 0.000 0.434 23 K N 1.432 121.832 120.400 0.001 0.000 2.026 23 K HA 0.036 4.357 4.320 0.001 0.000 0.208 23 K C 2.627 179.219 176.600 -0.013 0.000 1.048 23 K CA 1.358 57.642 56.287 -0.005 0.000 0.929 23 K CB -0.688 31.807 32.500 -0.009 0.000 0.713 23 K HN 0.349 nan 8.250 nan 0.000 0.439 24 A N 1.138 123.946 122.820 -0.019 0.000 1.902 24 A HA -0.111 4.210 4.320 0.001 0.000 0.217 24 A C 2.528 180.081 177.584 -0.053 0.000 1.181 24 A CA 1.529 53.542 52.037 -0.040 0.000 0.623 24 A CB -0.681 18.294 19.000 -0.040 0.000 0.818 24 A HN 0.066 nan 8.150 nan 0.000 0.443 25 V N 0.596 120.503 119.914 -0.012 0.000 2.343 25 V HA -0.242 3.878 4.120 0.001 0.000 0.247 25 V C 2.198 178.342 176.094 0.083 0.000 1.051 25 V CA 2.327 64.648 62.300 0.035 0.000 1.036 25 V CB -0.754 31.134 31.823 0.109 0.000 0.654 25 V HN 0.496 nan 8.190 nan 0.000 0.451 26 D N 0.221 120.662 120.400 0.069 0.000 2.117 26 D HA -0.104 4.537 4.640 0.001 0.000 0.198 26 D C 2.249 178.561 176.300 0.019 0.000 0.982 26 D CA 1.594 55.641 54.000 0.079 0.000 0.828 26 D CB -0.256 40.570 40.800 0.042 0.000 0.967 26 D HN 0.426 nan 8.370 nan 0.000 0.464 27 A N 0.674 123.475 122.820 -0.033 0.000 1.908 27 A HA -0.154 4.166 4.320 0.001 0.000 0.218 27 A C 2.561 180.066 177.584 -0.132 0.000 1.181 27 A CA 1.265 53.263 52.037 -0.066 0.000 0.627 27 A CB -0.785 18.176 19.000 -0.065 0.000 0.818 27 A HN 0.143 nan 8.150 nan 0.000 0.445 28 V N -1.208 118.565 119.914 -0.235 0.000 2.255 28 V HA -0.261 3.859 4.120 0.001 0.000 0.247 28 V C 2.318 178.094 176.094 -0.529 0.000 1.051 28 V CA 2.273 64.306 62.300 -0.444 0.000 1.018 28 V CB -0.947 30.453 31.823 -0.706 0.000 0.641 28 V HN 0.582 nan 8.190 nan 0.000 0.445 29 F N 0.094 119.981 119.950 -0.105 0.000 2.325 29 F HA -0.043 4.485 4.527 0.002 0.000 0.299 29 F C 2.225 177.957 175.800 -0.114 0.000 1.090 29 F CA 1.019 58.941 58.000 -0.130 0.000 1.392 29 F CB -0.575 38.357 39.000 -0.113 0.000 1.053 29 F HN 0.204 nan 8.300 nan 0.000 0.521 30 D N -0.513 119.902 120.400 0.025 0.000 2.149 30 D HA -0.089 4.551 4.640 0.001 0.000 0.201 30 D C 2.330 178.608 176.300 -0.037 0.000 0.972 30 D CA 1.176 55.176 54.000 -0.000 0.000 0.835 30 D CB -0.304 40.496 40.800 -0.001 0.000 0.966 30 D HN 0.122 nan 8.370 nan 0.000 0.476 31 S N 0.573 116.230 115.700 -0.072 0.000 2.368 31 S HA -0.054 4.417 4.470 0.001 0.000 0.224 31 S C 2.218 176.771 174.600 -0.079 0.000 1.029 31 S CA 0.428 58.584 58.200 -0.074 0.000 0.988 31 S CB -0.062 63.082 63.200 -0.092 0.000 0.838 31 S HN 0.248 nan 8.310 nan 0.000 0.462 32 I N 1.494 121.987 120.570 -0.127 0.000 2.179 32 I HA -0.208 3.963 4.170 0.001 0.000 0.242 32 I C 2.521 178.579 176.117 -0.099 0.000 1.088 32 I CA 1.218 62.426 61.300 -0.154 0.000 1.357 32 I CB -0.855 36.953 38.000 -0.319 0.000 1.051 32 I HN 0.281 nan 8.210 nan 0.000 0.409 33 T N -0.228 114.283 114.554 -0.071 0.000 2.684 33 T HA -0.232 4.119 4.350 0.001 0.000 0.267 33 T C 1.809 176.499 174.700 -0.016 0.000 1.036 33 T CA 1.567 63.648 62.100 -0.032 0.000 1.148 33 T CB -0.226 68.635 68.868 -0.011 0.000 0.863 33 T HN 0.240 nan 8.240 nan 0.000 0.436 34 E N 0.877 121.065 120.200 -0.018 0.000 2.106 34 E HA 0.031 4.381 4.350 0.001 0.000 0.192 34 E C 2.271 178.869 176.600 -0.003 0.000 0.984 34 E CA 1.042 57.436 56.400 -0.009 0.000 0.806 34 E CB -0.474 29.219 29.700 -0.013 0.000 0.750 34 E HN 0.459 nan 8.360 nan 0.000 0.458 35 A N 0.376 123.192 122.820 -0.006 0.000 1.877 35 A HA -0.178 4.142 4.320 0.001 0.000 0.216 35 A C 2.226 179.823 177.584 0.023 0.000 1.186 35 A CA 1.402 53.443 52.037 0.008 0.000 0.620 35 A CB -0.796 18.210 19.000 0.010 0.000 0.822 35 A HN 0.282 nan 8.150 nan 0.000 0.443 36 L N -0.991 120.249 121.223 0.027 0.000 2.046 36 L HA -0.204 4.137 4.340 0.001 0.000 0.208 36 L C 2.801 179.692 176.870 0.035 0.000 1.077 36 L CA 1.831 56.699 54.840 0.046 0.000 0.747 36 L CB -0.538 41.555 42.059 0.057 0.000 0.896 36 L HN 0.523 nan 8.230 nan 0.000 0.432 37 R N 1.097 121.610 120.500 0.023 0.000 2.127 37 R HA -0.182 4.159 4.340 0.001 0.000 0.238 37 R C 1.888 178.199 176.300 0.018 0.000 1.134 37 R CA 1.459 57.571 56.100 0.019 0.000 0.975 37 R CB -0.005 30.302 30.300 0.012 0.000 0.865 37 R HN 0.298 nan 8.270 nan 0.000 0.447 38 K N -1.020 119.390 120.400 0.018 0.000 2.487 38 K HA 0.101 4.422 4.320 0.001 0.000 0.192 38 K C 0.762 177.375 176.600 0.021 0.000 1.027 38 K CA 0.540 56.837 56.287 0.017 0.000 1.054 38 K CB 0.590 33.098 32.500 0.013 0.000 0.824 38 K HN 0.509 nan 8.250 nan 0.000 0.510 39 G N 1.896 110.712 108.800 0.028 0.000 2.176 39 G HA2 -0.243 3.717 3.960 0.001 0.000 0.253 39 G HA3 -0.243 3.717 3.960 0.001 0.000 0.253 39 G C -0.122 174.800 174.900 0.035 0.000 0.979 39 G CA 0.192 45.310 45.100 0.031 0.000 0.641 39 G HN 0.371 nan 8.290 nan 0.000 0.530 40 D N 0.481 120.903 120.400 0.037 0.000 2.383 40 D HA 0.574 5.214 4.640 0.001 0.000 0.248 40 D C 0.622 176.959 176.300 0.063 0.000 1.170 40 D CA -0.040 53.986 54.000 0.042 0.000 0.977 40 D CB 0.508 41.329 40.800 0.035 0.000 1.120 40 D HN 0.282 nan 8.370 nan 0.000 0.481 41 K N 0.021 120.463 120.400 0.069 0.000 2.208 41 K HA 0.546 4.867 4.320 0.001 0.000 0.247 41 K C -1.115 175.556 176.600 0.118 0.000 0.953 41 K CA -1.047 55.300 56.287 0.100 0.000 0.837 41 K CB 2.275 34.822 32.500 0.078 0.000 1.131 41 K HN 0.124 nan 8.250 nan 0.000 0.431 42 V N 2.903 122.931 119.914 0.189 0.000 2.378 42 V HA 0.206 4.326 4.120 0.001 0.000 0.288 42 V C -0.723 175.514 176.094 0.238 0.000 1.016 42 V CA -0.815 61.609 62.300 0.207 0.000 0.840 42 V CB 1.290 33.261 31.823 0.248 0.000 0.994 42 V HN 0.669 nan 8.190 nan 0.000 0.431 43 Q N 5.802 125.696 119.800 0.157 0.000 2.368 43 Q HA 0.608 4.949 4.340 0.001 0.000 0.263 43 Q C -1.235 174.849 176.000 0.140 0.000 1.009 43 Q CA -0.426 55.455 55.803 0.130 0.000 0.818 43 Q CB 2.438 31.220 28.738 0.073 0.000 1.239 43 Q HN 0.629 nan 8.270 nan 0.000 0.464 44 L N 3.812 125.149 121.223 0.190 0.000 2.295 44 L HA 0.385 4.725 4.340 0.001 0.000 0.281 44 L C -0.223 176.748 176.870 0.168 0.000 1.018 44 L CA -1.068 53.889 54.840 0.196 0.000 0.841 44 L CB 0.846 43.086 42.059 0.300 0.000 1.218 44 L HN 0.519 nan 8.230 nan 0.000 0.424 45 I N 3.408 124.043 120.570 0.109 0.000 2.741 45 I HA 0.106 4.277 4.170 0.001 0.000 0.288 45 I C 1.277 177.458 176.117 0.107 0.000 1.192 45 I CA 1.702 63.052 61.300 0.082 0.000 1.426 45 I CB 0.547 38.578 38.000 0.053 0.000 1.367 45 I HN 0.865 nan 8.210 nan 0.000 0.563 46 G N 5.771 114.622 108.800 0.085 0.000 2.812 46 G HA2 -0.390 3.571 3.960 0.001 0.000 0.219 46 G HA3 -0.390 3.571 3.960 0.001 0.000 0.219 46 G C 0.973 175.952 174.900 0.132 0.000 1.275 46 G CA 0.563 45.719 45.100 0.094 0.000 0.769 46 G HN 0.518 nan 8.290 nan 0.000 0.527 47 F N 2.529 122.517 119.950 0.065 0.000 2.053 47 F HA 0.410 4.936 4.527 -0.000 0.000 0.292 47 F C 1.713 177.584 175.800 0.119 0.000 1.125 47 F CA 3.391 61.464 58.000 0.122 0.000 1.193 47 F CB -0.017 39.087 39.000 0.172 0.000 0.996 47 F HN 1.202 nan 8.300 nan 0.000 0.470 48 G N -0.631 108.216 108.800 0.078 0.000 2.337 48 G HA2 0.160 4.120 3.960 0.001 0.000 0.298 48 G HA3 0.160 4.120 3.960 0.001 0.000 0.298 48 G C -1.951 172.883 174.900 -0.111 0.000 1.335 48 G CA -0.891 44.033 45.100 -0.294 0.000 0.875 48 G HN 0.305 nan 8.290 nan 0.000 0.579 49 N N -0.859 117.624 118.700 -0.363 0.000 2.314 49 N HA 0.701 5.442 4.740 0.001 0.000 0.304 49 N C -1.499 173.920 175.510 -0.153 0.000 1.073 49 N CA -0.618 52.365 53.050 -0.110 0.000 0.822 49 N CB 2.095 40.531 38.487 -0.085 0.000 1.280 49 N HN 0.272 nan 8.380 nan 0.000 0.489 50 F N 1.196 121.271 119.950 0.209 0.000 2.436 50 F HA 0.373 4.900 4.527 0.001 0.000 0.340 50 F C 0.469 176.342 175.800 0.120 0.000 1.113 50 F CA -0.543 57.595 58.000 0.231 0.000 1.022 50 F CB 1.363 40.509 39.000 0.243 0.000 1.128 50 F HN 0.476 nan 8.300 nan 0.000 0.466 51 E N 0.629 120.983 120.200 0.257 0.000 2.449 51 E HA 0.737 5.088 4.350 0.001 0.000 0.278 51 E C -2.045 174.637 176.600 0.137 0.000 0.992 51 E CA -1.138 55.355 56.400 0.154 0.000 0.807 51 E CB 2.326 32.075 29.700 0.082 0.000 1.350 51 E HN 0.240 nan 8.360 nan 0.000 0.462 52 V N 1.211 121.182 119.914 0.096 0.000 2.417 52 V HA 0.446 4.566 4.120 0.001 0.000 0.291 52 V C -0.235 175.892 176.094 0.055 0.000 1.024 52 V CA -0.690 61.656 62.300 0.078 0.000 0.861 52 V CB 1.278 33.140 31.823 0.065 0.000 0.985 52 V HN 0.537 nan 8.190 nan 0.000 0.436 53 R N 2.817 123.346 120.500 0.049 0.000 2.474 53 R HA 0.442 4.783 4.340 0.001 0.000 0.295 53 R C -0.609 175.708 176.300 0.029 0.000 0.980 53 R CA -0.926 55.194 56.100 0.034 0.000 0.934 53 R CB 1.443 31.761 30.300 0.030 0.000 1.101 53 R HN 0.576 nan 8.270 nan 0.000 0.469 54 E N 3.708 123.921 120.200 0.022 0.000 2.415 54 E HA 0.017 4.368 4.350 0.001 0.000 0.260 54 E C 0.313 176.924 176.600 0.017 0.000 1.016 54 E CA 0.697 57.109 56.400 0.019 0.000 0.924 54 E CB 0.409 30.118 29.700 0.015 0.000 0.961 54 E HN 0.433 nan 8.360 nan 0.000 0.459 76 V N 1.820 121.758 119.914 0.040 0.000 2.709 76 V HA 0.648 4.769 4.120 0.001 0.000 0.308 76 V C -2.635 173.499 176.094 0.067 0.000 1.062 76 V CA -2.275 60.054 62.300 0.048 0.000 0.901 76 V CB 2.395 34.242 31.823 0.041 0.000 1.003 76 V HN 0.180 nan 8.190 nan 0.000 0.425 77 P HA 0.633 nan 4.420 nan 0.000 0.278 77 P C -1.115 176.274 177.300 0.148 0.000 1.238 77 P CA -0.118 63.059 63.100 0.128 0.000 0.794 77 P CB 1.358 33.139 31.700 0.135 0.000 0.955 78 A N 2.162 125.093 122.820 0.185 0.000 2.566 78 A HA 0.803 5.123 4.320 0.001 0.000 0.292 78 A C -1.890 175.826 177.584 0.219 0.000 1.112 78 A CA -0.472 51.663 52.037 0.163 0.000 0.707 78 A CB 1.196 20.245 19.000 0.082 0.000 1.302 78 A HN 0.444 nan 8.150 nan 0.000 0.409 79 F N 0.419 120.330 119.950 -0.065 0.000 2.556 79 F HA 0.664 5.192 4.527 0.001 0.000 0.314 79 F C -0.710 174.955 175.800 -0.226 0.000 1.106 79 F CA -0.561 57.273 58.000 -0.277 0.000 0.911 79 F CB 2.021 40.792 39.000 -0.381 0.000 1.190 79 F HN 0.457 nan 8.300 nan 0.000 0.448 80 K N 7.699 127.518 120.400 -0.969 0.000 2.425 80 K HA 0.395 4.716 4.320 0.001 0.000 0.259 80 K C -2.686 173.192 176.600 -1.204 0.000 0.978 80 K CA -1.942 53.876 56.287 -0.781 0.000 0.883 80 K CB 1.624 33.871 32.500 -0.421 0.000 1.110 80 K HN 0.329 nan 8.250 nan 0.000 0.436 81 P HA 0.009 nan 4.420 nan 0.000 0.271 81 P C -0.013 177.017 177.300 -0.450 0.000 1.218 81 P CA -0.159 62.472 63.100 -0.783 0.000 0.780 81 P CB 1.009 32.487 31.700 -0.371 0.000 0.901 82 G N 1.621 110.211 108.800 -0.350 0.000 2.547 82 G HA2 0.136 4.096 3.960 0.001 0.000 0.291 82 G HA3 0.136 4.096 3.960 0.001 0.000 0.291 82 G C 0.851 175.676 174.900 -0.126 0.000 1.211 82 G CA -0.548 44.439 45.100 -0.188 0.000 0.950 82 G HN 0.557 nan 8.290 nan 0.000 0.504 83 K N -0.454 119.900 120.400 -0.076 0.000 2.097 83 K HA -0.045 4.275 4.320 0.001 0.000 0.206 83 K C 2.460 179.043 176.600 -0.028 0.000 1.049 83 K CA 1.540 57.797 56.287 -0.050 0.000 0.933 83 K CB -0.282 32.198 32.500 -0.034 0.000 0.717 83 K HN 0.407 nan 8.250 nan 0.000 0.442 84 A N 1.333 124.149 122.820 -0.008 0.000 1.898 84 A HA -0.118 4.203 4.320 0.001 0.000 0.216 84 A C 2.025 179.620 177.584 0.019 0.000 1.181 84 A CA 1.092 53.141 52.037 0.020 0.000 0.620 84 A CB -0.543 18.488 19.000 0.053 0.000 0.819 84 A HN 0.368 nan 8.150 nan 0.000 0.442 85 L N -0.029 121.191 121.223 -0.005 0.000 2.017 85 L HA -0.117 4.224 4.340 0.001 0.000 0.208 85 L C 2.195 179.045 176.870 -0.033 0.000 1.073 85 L CA 2.229 57.054 54.840 -0.027 0.000 0.745 85 L CB -0.586 41.375 42.059 -0.163 0.000 0.894 85 L HN 0.352 nan 8.230 nan 0.000 0.432 86 K N -0.595 119.772 120.400 -0.055 0.000 2.097 86 K HA -0.161 4.160 4.320 0.001 0.000 0.206 86 K C 1.768 178.355 176.600 -0.022 0.000 1.049 86 K CA 1.521 57.781 56.287 -0.045 0.000 0.933 86 K CB -0.261 32.203 32.500 -0.061 0.000 0.717 86 K HN 0.335 nan 8.250 nan 0.000 0.442 87 D N 0.610 121.002 120.400 -0.014 0.000 2.144 87 D HA -0.103 4.537 4.640 0.001 0.000 0.200 87 D C 1.832 178.136 176.300 0.006 0.000 0.978 87 D CA 1.231 55.229 54.000 -0.003 0.000 0.833 87 D CB -0.166 40.634 40.800 0.001 0.000 0.961 87 D HN 0.208 nan 8.370 nan 0.000 0.470 88 A N 0.557 123.386 122.820 0.015 0.000 1.972 88 A HA -0.108 4.213 4.320 0.001 0.000 0.219 88 A C 2.293 179.891 177.584 0.022 0.000 1.169 88 A CA 1.807 53.859 52.037 0.026 0.000 0.635 88 A CB -0.387 18.641 19.000 0.046 0.000 0.810 88 A HN 0.258 nan 8.150 nan 0.000 0.446 89 V N -1.669 118.254 119.914 0.014 0.000 3.644 89 V HA 0.114 4.235 4.120 0.001 0.000 0.267 89 V C 1.032 177.130 176.094 0.006 0.000 1.277 89 V CA 0.522 62.830 62.300 0.012 0.000 1.096 89 V CB -0.885 30.945 31.823 0.012 0.000 0.828 89 V HN 0.610 nan 8.190 nan 0.000 0.446 90 K N 0.000 120.401 120.400 0.001 0.000 2.780 90 K HA 0.000 4.321 4.320 0.001 0.000 0.191 90 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 90 K CB 0.000 32.497 32.500 -0.006 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543