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 3pz8_1_E DATA FIRST_RESID 2 DATA SEQUENCE MDTKIIYHMD EEETPDLVKL PVAPERVTLA DFKNVLSNRP VHAYKFFFKS DATA SEQUENCE MDQDFGVVKE EIFDDNAKLP CFNGRVVSWL VLA 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.300 176.300 0.000 0.000 1.140 2 M CA 0.000 55.300 55.300 0.000 0.000 0.988 2 M CB 0.000 32.600 32.600 0.000 0.000 1.302 3 D N -1.438 118.963 120.400 0.002 0.000 2.636 3 D HA 0.659 5.299 4.640 0.000 0.000 0.275 3 D C -0.842 175.460 176.300 0.003 0.000 1.130 3 D CA -0.032 53.970 54.000 0.002 0.000 1.031 3 D CB 2.051 42.854 40.800 0.004 0.000 1.451 3 D HN -0.144 nan 8.370 nan 0.000 0.505 4 T N -0.152 114.404 114.554 0.003 0.000 2.892 4 T HA 0.460 4.811 4.350 0.000 0.000 0.311 4 T C -1.284 173.417 174.700 0.002 0.000 1.033 4 T CA -0.821 61.279 62.100 -0.000 0.000 0.991 4 T CB -0.109 68.754 68.868 -0.007 0.000 0.981 4 T HN 0.370 nan 8.240 nan 0.000 0.457 5 K N 5.264 125.665 120.400 0.001 0.000 2.185 5 K HA 0.670 4.990 4.320 0.000 0.000 0.269 5 K C -0.569 176.021 176.600 -0.017 0.000 0.987 5 K CA -1.035 55.252 56.287 0.001 0.000 0.865 5 K CB 1.567 34.068 32.500 0.002 0.000 1.090 5 K HN 0.464 nan 8.250 nan 0.000 0.450 6 I N 5.497 126.054 120.570 -0.021 0.000 2.447 6 I HA 0.336 4.506 4.170 0.000 0.000 0.287 6 I C -1.124 174.976 176.117 -0.028 0.000 1.023 6 I CA -1.251 60.005 61.300 -0.073 0.000 1.083 6 I CB 1.416 39.299 38.000 -0.194 0.000 1.245 6 I HN 0.983 nan 8.210 nan 0.000 0.434 7 I N 8.772 129.289 120.570 -0.088 0.000 2.359 7 I HA 0.576 4.746 4.170 0.000 0.000 0.294 7 I C -1.455 174.532 176.117 -0.217 0.000 0.987 7 I CA -0.340 60.878 61.300 -0.136 0.000 1.225 7 I CB 1.503 39.368 38.000 -0.225 0.000 1.366 7 I HN 0.598 nan 8.210 nan 0.000 0.466 8 Y N 2.810 122.871 120.300 -0.399 0.000 2.570 8 Y HA 0.698 5.250 4.550 0.003 0.000 0.345 8 Y C -1.296 174.274 175.900 -0.550 0.000 1.014 8 Y CA -1.197 56.640 58.100 -0.438 0.000 1.063 8 Y CB 1.029 39.433 38.460 -0.094 0.000 1.272 8 Y HN 0.574 nan 8.280 nan 0.000 0.477 9 H N 2.510 121.421 119.070 -0.266 0.000 2.489 9 H HA 0.439 4.996 4.556 0.001 0.000 0.343 9 H C -0.600 174.696 175.328 -0.052 0.000 1.086 9 H CA -0.990 54.926 56.048 -0.220 0.000 1.198 9 H CB 1.339 30.976 29.762 -0.209 0.000 1.490 9 H HN 0.499 nan 8.280 nan 0.000 0.504 10 M N 2.948 122.575 119.600 0.045 0.000 2.216 10 M HA 0.057 4.537 4.480 0.000 0.000 0.356 10 M C 0.774 177.144 176.300 0.116 0.000 1.205 10 M CA -0.812 54.529 55.300 0.068 0.000 1.122 10 M CB 0.871 33.486 32.600 0.024 0.000 1.571 10 M HN 0.759 nan 8.290 nan 0.000 0.464 11 D N 2.184 122.662 120.400 0.131 0.000 2.191 11 D HA -0.287 4.353 4.640 0.000 0.000 0.195 11 D C 1.254 177.598 176.300 0.074 0.000 1.003 11 D CA 2.020 56.086 54.000 0.109 0.000 0.867 11 D CB -0.451 40.411 40.800 0.103 0.000 0.926 11 D HN 0.800 nan 8.370 nan 0.000 0.450 12 E N 1.176 121.418 120.200 0.070 0.000 2.051 12 E HA -0.097 4.253 4.350 0.000 0.000 0.189 12 E C 0.453 177.074 176.600 0.036 0.000 0.979 12 E CA 0.373 56.802 56.400 0.048 0.000 0.803 12 E CB -0.349 29.381 29.700 0.049 0.000 0.761 12 E HN 0.325 nan 8.360 nan 0.000 0.451 13 E N 0.842 121.062 120.200 0.034 0.000 2.374 13 E HA 0.080 4.431 4.350 0.000 0.000 0.260 13 E C 0.400 177.016 176.600 0.027 0.000 1.101 13 E CA -0.085 56.325 56.400 0.017 0.000 0.907 13 E CB 1.037 30.731 29.700 -0.011 0.000 1.014 13 E HN 0.221 nan 8.360 nan 0.000 0.427 14 E N -0.001 120.207 120.200 0.014 0.000 2.400 14 E HA -0.023 4.328 4.350 0.000 0.000 0.195 14 E C 0.142 176.757 176.600 0.025 0.000 1.012 14 E CA 0.432 56.843 56.400 0.019 0.000 0.875 14 E CB 0.527 30.232 29.700 0.007 0.000 0.859 14 E HN 0.457 nan 8.360 nan 0.000 0.498 15 T N 0.205 114.760 114.554 0.002 0.000 2.879 15 T HA 0.358 4.709 4.350 0.000 0.000 0.290 15 T C -2.786 171.857 174.700 -0.096 0.000 0.993 15 T CA -2.224 59.863 62.100 -0.023 0.000 0.975 15 T CB 2.054 70.899 68.868 -0.039 0.000 0.981 15 T HN -0.237 nan 8.240 nan 0.000 0.439 16 P HA 0.359 nan 4.420 nan 0.000 0.272 16 P C -0.846 176.195 177.300 -0.433 0.000 1.223 16 P CA -0.158 62.680 63.100 -0.437 0.000 0.784 16 P CB 0.621 31.922 31.700 -0.664 0.000 0.923 17 D N 0.613 120.608 120.400 -0.675 0.000 2.348 17 D HA 0.474 5.114 4.640 0.000 0.000 0.249 17 D C -0.415 175.646 176.300 -0.398 0.000 1.110 17 D CA -0.043 53.609 54.000 -0.579 0.000 0.967 17 D CB 0.380 40.653 40.800 -0.878 0.000 1.139 17 D HN 0.155 nan 8.370 nan 0.000 0.466 18 L N 0.868 122.010 121.223 -0.135 0.000 2.438 18 L HA 0.608 4.948 4.340 0.000 0.000 0.270 18 L C -1.708 175.217 176.870 0.092 0.000 0.972 18 L CA -0.641 54.191 54.840 -0.013 0.000 0.831 18 L CB 1.728 43.756 42.059 -0.052 0.000 1.273 18 L HN 0.233 nan 8.230 nan 0.000 0.405 19 V N 4.013 124.023 119.914 0.161 0.000 2.864 19 V HA 0.630 4.750 4.120 0.000 0.000 0.314 19 V C -0.486 175.660 176.094 0.087 0.000 1.073 19 V CA -0.832 61.559 62.300 0.152 0.000 0.956 19 V CB 2.265 34.229 31.823 0.235 0.000 1.023 19 V HN 0.784 nan 8.190 nan 0.000 0.435 20 K N 2.520 122.959 120.400 0.065 0.000 2.324 20 K HA 0.745 5.065 4.320 0.000 0.000 0.253 20 K C -1.706 174.919 176.600 0.041 0.000 0.932 20 K CA -0.551 55.761 56.287 0.041 0.000 0.799 20 K CB 1.630 34.146 32.500 0.028 0.000 1.154 20 K HN 0.521 nan 8.250 nan 0.000 0.425 21 L N 5.037 126.279 121.223 0.032 0.000 2.365 21 L HA 0.404 4.744 4.340 0.000 0.000 0.273 21 L C -1.878 175.003 176.870 0.017 0.000 1.000 21 L CA -2.359 52.499 54.840 0.030 0.000 0.819 21 L CB 1.882 43.962 42.059 0.035 0.000 1.284 21 L HN 0.492 nan 8.230 nan 0.000 0.418 22 P HA -0.082 nan 4.420 nan 0.000 0.229 22 P C 0.404 177.708 177.300 0.005 0.000 1.150 22 P CA 0.657 63.762 63.100 0.009 0.000 0.765 22 P CB 0.078 31.783 31.700 0.008 0.000 0.783 23 V N -0.443 119.474 119.914 0.005 0.000 3.295 23 V HA 0.473 4.593 4.120 0.000 0.000 0.308 23 V C 0.747 176.840 176.094 -0.003 0.000 1.068 23 V CA -0.915 61.385 62.300 -0.000 0.000 1.062 23 V CB 0.729 32.551 31.823 -0.002 0.000 1.162 23 V HN -0.026 nan 8.190 nan 0.000 0.456 24 A N 1.825 124.641 122.820 -0.007 0.000 2.295 24 A HA 0.694 5.015 4.320 0.000 0.000 0.318 24 A C -1.780 175.796 177.584 -0.013 0.000 1.134 24 A CA -1.529 50.504 52.037 -0.008 0.000 0.827 24 A CB 0.763 19.758 19.000 -0.008 0.000 1.136 24 A HN 0.650 nan 8.150 nan 0.000 0.493 25 P HA -0.212 nan 4.420 nan 0.000 0.209 25 P C 0.376 177.662 177.300 -0.024 0.000 1.167 25 P CA 1.309 64.400 63.100 -0.015 0.000 0.941 25 P CB -0.070 31.626 31.700 -0.007 0.000 0.787 26 E N -0.566 119.620 120.200 -0.024 0.000 2.415 26 E HA -0.007 4.343 4.350 0.000 0.000 0.260 26 E C 0.474 177.058 176.600 -0.028 0.000 1.016 26 E CA 0.126 56.509 56.400 -0.030 0.000 0.924 26 E CB -0.118 29.567 29.700 -0.027 0.000 0.961 26 E HN -0.058 nan 8.360 nan 0.000 0.459 27 R N 1.594 122.074 120.500 -0.034 0.000 2.742 27 R HA -0.131 4.209 4.340 0.000 0.000 0.484 27 R C -0.926 175.354 176.300 -0.033 0.000 0.562 27 R CA 0.533 56.614 56.100 -0.031 0.000 1.347 27 R CB -1.339 28.948 30.300 -0.022 0.000 2.043 27 R HN 0.388 nan 8.270 nan 0.000 0.368 28 V N 1.795 121.685 119.914 -0.041 0.000 2.607 28 V HA 0.728 4.848 4.120 0.000 0.000 0.289 28 V C 0.022 176.073 176.094 -0.071 0.000 1.053 28 V CA 0.995 63.269 62.300 -0.045 0.000 0.996 28 V CB 1.571 33.368 31.823 -0.043 0.000 0.995 28 V HN 0.297 nan 8.190 nan 0.000 0.476 29 T N 3.797 118.313 114.554 -0.063 0.000 2.909 29 T HA 0.367 4.717 4.350 0.000 0.000 0.299 29 T C 0.647 175.299 174.700 -0.079 0.000 1.073 29 T CA -0.116 61.930 62.100 -0.090 0.000 0.999 29 T CB 1.468 70.296 68.868 -0.067 0.000 1.098 29 T HN 0.774 nan 8.240 nan 0.000 0.477 30 L N 2.754 123.894 121.223 -0.138 0.000 2.119 30 L HA -0.193 4.147 4.340 0.000 0.000 0.226 30 L C 2.760 179.583 176.870 -0.078 0.000 1.093 30 L CA 3.200 57.970 54.840 -0.116 0.000 0.806 30 L CB -1.379 40.567 42.059 -0.188 0.000 0.902 30 L HN 1.016 nan 8.230 nan 0.000 0.444 31 A N -0.738 122.039 122.820 -0.072 0.000 1.881 31 A HA -0.338 3.983 4.320 0.000 0.000 0.219 31 A C 1.982 179.546 177.584 -0.034 0.000 1.215 31 A CA 2.364 54.370 52.037 -0.053 0.000 0.648 31 A CB -1.205 17.776 19.000 -0.032 0.000 0.832 31 A HN 0.664 nan 8.150 nan 0.000 0.455 32 D N -1.048 119.348 120.400 -0.006 0.000 2.108 32 D HA -0.192 4.448 4.640 0.000 0.000 0.190 32 D C 1.668 178.006 176.300 0.063 0.000 0.995 32 D CA 1.651 55.663 54.000 0.020 0.000 0.834 32 D CB -0.798 40.016 40.800 0.023 0.000 0.967 32 D HN 0.411 nan 8.370 nan 0.000 0.446 33 F N 2.407 122.303 119.950 -0.091 0.000 2.087 33 F HA -0.259 4.266 4.527 -0.002 0.000 0.299 33 F C 2.015 177.744 175.800 -0.119 0.000 1.100 33 F CA 1.471 59.412 58.000 -0.097 0.000 1.226 33 F CB -0.190 38.767 39.000 -0.072 0.000 0.983 33 F HN -0.167 nan 8.300 nan 0.000 0.479 34 K N 0.138 120.398 120.400 -0.232 0.000 2.063 34 K HA -0.200 4.120 4.320 0.000 0.000 0.208 34 K C 1.767 178.237 176.600 -0.217 0.000 1.048 34 K CA 1.504 57.600 56.287 -0.318 0.000 0.928 34 K CB -0.796 31.572 32.500 -0.219 0.000 0.713 34 K HN 0.341 nan 8.250 nan 0.000 0.442 35 N N 0.941 119.568 118.700 -0.122 0.000 2.104 35 N HA -0.125 4.615 4.740 0.000 0.000 0.190 35 N C 1.702 177.163 175.510 -0.082 0.000 1.024 35 N CA 0.903 53.906 53.050 -0.077 0.000 0.853 35 N CB -0.450 38.014 38.487 -0.037 0.000 1.008 35 N HN -0.043 nan 8.380 nan 0.000 0.424 36 V N 1.069 120.930 119.914 -0.089 0.000 3.444 36 V HA -0.025 4.095 4.120 0.000 0.000 0.271 36 V C 1.293 177.312 176.094 -0.125 0.000 1.188 36 V CA 0.785 63.043 62.300 -0.070 0.000 1.168 36 V CB -0.629 31.186 31.823 -0.013 0.000 0.810 36 V HN 0.261 nan 8.190 nan 0.000 0.500 37 L N 0.146 121.256 121.223 -0.188 0.000 3.141 37 L HA 0.172 4.512 4.340 0.000 0.000 0.267 37 L C 2.127 178.929 176.870 -0.114 0.000 1.281 37 L CA 0.320 55.043 54.840 -0.195 0.000 1.037 37 L CB 0.137 41.991 42.059 -0.343 0.000 1.407 37 L HN 0.427 nan 8.230 nan 0.000 0.566 38 S N 1.238 116.891 115.700 -0.078 0.000 2.412 38 S HA -0.342 4.128 4.470 0.000 0.000 0.246 38 S C 1.688 176.268 174.600 -0.034 0.000 1.073 38 S CA 2.254 60.425 58.200 -0.049 0.000 1.186 38 S CB -0.829 62.354 63.200 -0.029 0.000 1.084 38 S HN 0.736 nan 8.310 nan 0.000 0.434 39 N N 2.701 121.389 118.700 -0.019 0.000 2.334 39 N HA -0.177 4.564 4.740 0.000 0.000 0.187 39 N C 0.457 175.975 175.510 0.012 0.000 1.016 39 N CA 0.853 53.903 53.050 -0.000 0.000 0.879 39 N CB -0.586 37.906 38.487 0.008 0.000 0.965 39 N HN 0.607 nan 8.380 nan 0.000 0.438 40 R N 1.081 121.585 120.500 0.007 0.000 2.428 40 R HA 0.349 4.689 4.340 0.000 0.000 0.294 40 R C -2.493 173.840 176.300 0.055 0.000 1.000 40 R CA -1.849 54.286 56.100 0.058 0.000 0.960 40 R CB 0.332 30.666 30.300 0.055 0.000 1.076 40 R HN -0.015 nan 8.270 nan 0.000 0.475 41 P HA -0.030 nan 4.420 nan 0.000 0.249 41 P C 1.257 178.604 177.300 0.078 0.000 1.737 41 P CA -0.041 63.081 63.100 0.038 0.000 1.128 41 P CB 0.031 31.740 31.700 0.016 0.000 1.942 42 V N -0.908 119.001 119.914 -0.007 0.000 2.660 42 V HA -0.295 3.825 4.120 0.000 0.000 0.257 42 V C 1.565 177.757 176.094 0.163 0.000 1.088 42 V CA 1.677 64.046 62.300 0.114 0.000 1.106 42 V CB -1.415 30.395 31.823 -0.021 0.000 0.686 42 V HN 0.411 nan 8.190 nan 0.000 0.481 43 H N 1.185 120.363 119.070 0.180 0.000 2.529 43 H HA 0.372 4.927 4.556 -0.002 0.000 0.277 43 H C 2.089 177.462 175.328 0.075 0.000 0.999 43 H CA 1.073 57.202 56.048 0.135 0.000 1.256 43 H CB -0.153 29.654 29.762 0.076 0.000 1.402 43 H HN 0.625 nan 8.280 nan 0.000 0.566 44 A N 0.120 122.979 122.820 0.064 0.000 2.412 44 A HA 0.235 4.556 4.320 0.000 0.000 0.253 44 A C -0.555 176.797 177.584 -0.388 0.000 1.334 44 A CA -0.040 51.902 52.037 -0.159 0.000 0.929 44 A CB -0.680 18.155 19.000 -0.275 0.000 0.983 44 A HN 0.234 nan 8.150 nan 0.000 0.508 45 Y N -0.946 119.372 120.300 0.031 0.000 2.534 45 Y HA 0.401 4.951 4.550 -0.001 0.000 0.345 45 Y C 0.075 175.920 175.900 -0.092 0.000 1.031 45 Y CA -0.990 57.042 58.100 -0.114 0.000 1.022 45 Y CB 1.881 40.131 38.460 -0.349 0.000 1.292 45 Y HN 0.005 nan 8.280 nan 0.000 0.459 46 K N 2.621 123.075 120.400 0.090 0.000 2.123 46 K HA 0.514 4.834 4.320 0.000 0.000 0.259 46 K C -1.710 174.779 176.600 -0.185 0.000 0.960 46 K CA -0.705 55.617 56.287 0.060 0.000 0.872 46 K CB 1.513 34.111 32.500 0.163 0.000 1.079 46 K HN 0.412 nan 8.250 nan 0.000 0.440 47 F N 2.366 122.266 119.950 -0.083 0.000 2.449 47 F HA 0.407 4.936 4.527 0.003 0.000 0.342 47 F C -0.374 175.239 175.800 -0.313 0.000 1.127 47 F CA -0.753 57.221 58.000 -0.043 0.000 0.975 47 F CB 0.819 39.984 39.000 0.276 0.000 1.146 47 F HN 0.321 nan 8.300 nan 0.000 0.444 48 F N 2.698 122.657 119.950 0.015 0.000 2.538 48 F HA 0.711 5.239 4.527 0.002 0.000 0.325 48 F C -0.827 174.865 175.800 -0.180 0.000 1.066 48 F CA -1.197 56.870 58.000 0.112 0.000 0.946 48 F CB 1.663 40.773 39.000 0.183 0.000 1.199 48 F HN 0.144 nan 8.300 nan 0.000 0.473 49 F N 0.717 120.973 119.950 0.509 0.000 2.574 49 F HA 0.325 4.852 4.527 -0.001 0.000 0.313 49 F C -0.210 175.846 175.800 0.427 0.000 1.130 49 F CA -1.346 56.885 58.000 0.385 0.000 0.936 49 F CB 1.909 41.023 39.000 0.190 0.000 1.219 49 F HN 0.279 nan 8.300 nan 0.000 0.445 50 K N 2.603 123.365 120.400 0.602 0.000 2.491 50 K HA 0.362 4.682 4.320 0.000 0.000 0.279 50 K C -0.338 176.546 176.600 0.473 0.000 1.026 50 K CA 0.407 56.951 56.287 0.428 0.000 1.070 50 K CB 0.302 32.887 32.500 0.142 0.000 0.887 50 K HN 0.819 nan 8.250 nan 0.000 0.481 51 S N 3.263 119.249 115.700 0.477 0.000 2.638 51 S HA 0.520 4.991 4.470 0.000 0.000 0.274 51 S C -1.112 173.757 174.600 0.449 0.000 1.157 51 S CA -1.230 57.282 58.200 0.518 0.000 0.826 51 S CB 1.234 64.610 63.200 0.293 0.000 1.139 51 S HN 0.631 nan 8.310 nan 0.000 0.474 52 M N 2.161 121.909 119.600 0.246 0.000 2.149 52 M HA 0.568 5.048 4.480 0.000 0.000 0.342 52 M C -1.318 175.044 176.300 0.103 0.000 1.068 52 M CA -0.121 55.274 55.300 0.159 0.000 0.991 52 M CB 0.977 33.540 32.600 -0.061 0.000 1.596 52 M HN 0.835 nan 8.290 nan 0.000 0.439 53 D N 1.807 122.290 120.400 0.139 0.000 2.168 53 D HA 0.191 4.832 4.640 0.000 0.000 0.246 53 D C 0.628 176.997 176.300 0.115 0.000 1.050 53 D CA -0.129 53.952 54.000 0.136 0.000 0.857 53 D CB 1.344 42.263 40.800 0.198 0.000 1.169 53 D HN 0.745 nan 8.370 nan 0.000 0.453 54 Q N 1.893 121.742 119.800 0.081 0.000 2.436 54 Q HA -0.069 4.271 4.340 0.000 0.000 0.209 54 Q C -0.095 175.919 176.000 0.023 0.000 0.965 54 Q CA 1.057 56.884 55.803 0.040 0.000 0.910 54 Q CB 0.322 29.073 28.738 0.022 0.000 0.980 54 Q HN 0.396 nan 8.270 nan 0.000 0.491 55 D N -0.415 120.018 120.400 0.056 0.000 2.463 55 D HA 0.084 4.724 4.640 0.000 0.000 0.237 55 D C 0.491 176.638 176.300 -0.256 0.000 1.013 55 D CA 0.558 54.509 54.000 -0.083 0.000 0.910 55 D CB 0.180 40.972 40.800 -0.014 0.000 1.080 55 D HN 0.272 nan 8.370 nan 0.000 0.498 56 F N 0.240 120.208 119.950 0.030 0.000 2.706 56 F HA 0.374 4.902 4.527 0.000 0.000 0.313 56 F C 1.627 177.452 175.800 0.042 0.000 1.096 56 F CA 0.127 58.147 58.000 0.032 0.000 1.219 56 F CB 0.807 39.826 39.000 0.032 0.000 1.051 56 F HN -0.011 nan 8.300 nan 0.000 0.568 57 G N 0.678 109.588 108.800 0.183 0.000 2.550 57 G HA2 -0.288 3.672 3.960 0.000 0.000 0.277 57 G HA3 -0.288 3.672 3.960 0.000 0.000 0.277 57 G C -0.332 174.683 174.900 0.191 0.000 1.190 57 G CA -0.435 44.757 45.100 0.154 0.000 0.971 57 G HN 0.030 nan 8.290 nan 0.000 0.559 58 V N 1.385 121.411 119.914 0.185 0.000 2.529 58 V HA 0.445 4.566 4.120 0.000 0.000 0.292 58 V C 1.175 177.359 176.094 0.150 0.000 1.028 58 V CA 0.672 63.095 62.300 0.204 0.000 1.074 58 V CB 0.188 32.106 31.823 0.159 0.000 0.958 58 V HN 1.875 nan 8.190 nan 0.000 0.481 59 V N 2.408 122.418 119.914 0.161 0.000 3.188 59 V HA 0.639 4.759 4.120 0.000 0.000 0.305 59 V C -0.821 175.344 176.094 0.118 0.000 1.232 59 V CA -1.298 61.060 62.300 0.097 0.000 1.043 59 V CB 2.431 34.304 31.823 0.084 0.000 1.068 59 V HN 0.684 nan 8.190 nan 0.000 0.439 60 K N 2.075 122.508 120.400 0.055 0.000 2.292 60 K HA 0.434 4.754 4.320 0.000 0.000 0.270 60 K C -0.594 176.162 176.600 0.260 0.000 1.062 60 K CA -0.150 56.202 56.287 0.109 0.000 0.916 60 K CB 1.303 33.709 32.500 -0.157 0.000 1.166 60 K HN 0.881 nan 8.250 nan 0.000 0.458 61 E N 3.674 124.085 120.200 0.351 0.000 2.134 61 E HA 0.049 4.399 4.350 0.000 0.000 0.278 61 E C -0.909 175.860 176.600 0.282 0.000 0.959 61 E CA -0.439 56.129 56.400 0.281 0.000 0.783 61 E CB 1.037 30.856 29.700 0.198 0.000 1.095 61 E HN 0.448 nan 8.360 nan 0.000 0.399 62 E N 4.436 124.686 120.200 0.084 0.000 2.366 62 E HA 0.287 4.637 4.350 0.000 0.000 0.266 62 E C -0.710 175.665 176.600 -0.374 0.000 1.051 62 E CA -0.229 55.948 56.400 -0.372 0.000 0.884 62 E CB 0.778 30.132 29.700 -0.576 0.000 1.006 62 E HN 0.513 nan 8.360 nan 0.000 0.417 63 I N 4.344 124.707 120.570 -0.346 0.000 2.656 63 I HA 0.188 4.358 4.170 0.000 0.000 0.292 63 I C -0.327 175.613 176.117 -0.294 0.000 1.144 63 I CA -0.497 60.543 61.300 -0.435 0.000 1.038 63 I CB 1.486 39.362 38.000 -0.207 0.000 1.244 63 I HN 0.631 nan 8.210 nan 0.000 0.420 64 F N 0.006 119.979 119.950 0.039 0.000 2.912 64 F HA 0.366 4.892 4.527 -0.002 0.000 0.357 64 F C 0.042 175.846 175.800 0.006 0.000 1.003 64 F CA -0.723 57.306 58.000 0.048 0.000 1.132 64 F CB 0.321 39.360 39.000 0.064 0.000 1.055 64 F HN 0.147 nan 8.300 nan 0.000 0.572 65 D N 3.873 124.482 120.400 0.348 0.000 2.339 65 D HA 0.101 4.741 4.640 0.000 0.000 0.256 65 D C -0.534 175.793 176.300 0.046 0.000 1.214 65 D CA 0.137 54.236 54.000 0.163 0.000 0.877 65 D CB 0.966 41.845 40.800 0.132 0.000 1.111 65 D HN 0.237 nan 8.370 nan 0.000 0.478 66 D N 1.777 122.191 120.400 0.024 0.000 2.449 66 D HA 0.013 4.653 4.640 0.000 0.000 0.236 66 D C 1.545 177.836 176.300 -0.015 0.000 1.149 66 D CA 0.073 54.061 54.000 -0.020 0.000 0.878 66 D CB 0.407 41.202 40.800 -0.009 0.000 1.198 66 D HN 0.559 nan 8.370 nan 0.000 0.446 67 N N -0.457 118.223 118.700 -0.035 0.000 2.994 67 N HA -0.229 4.511 4.740 0.000 0.000 0.221 67 N C -0.991 174.496 175.510 -0.038 0.000 0.900 67 N CA 0.771 53.803 53.050 -0.030 0.000 1.008 67 N CB -1.354 37.125 38.487 -0.013 0.000 1.053 67 N HN 0.526 nan 8.380 nan 0.000 0.580 68 A N 1.719 124.506 122.820 -0.055 0.000 2.366 68 A HA 0.426 4.746 4.320 0.000 0.000 0.272 68 A C 0.469 177.977 177.584 -0.126 0.000 1.135 68 A CA -0.341 51.648 52.037 -0.079 0.000 0.804 68 A CB 0.724 19.670 19.000 -0.090 0.000 1.064 68 A HN 0.372 nan 8.150 nan 0.000 0.499 69 K N 2.828 123.161 120.400 -0.112 0.000 2.382 69 K HA 0.238 4.558 4.320 0.000 0.000 0.275 69 K C -0.695 175.784 176.600 -0.203 0.000 1.009 69 K CA -0.032 56.178 56.287 -0.128 0.000 0.970 69 K CB 0.201 32.648 32.500 -0.088 0.000 0.934 69 K HN 0.690 nan 8.250 nan 0.000 0.479 70 L N 6.186 127.263 121.223 -0.243 0.000 2.305 70 L HA 0.263 4.604 4.340 0.000 0.000 0.281 70 L C -1.925 174.840 176.870 -0.176 0.000 1.085 70 L CA -2.229 52.393 54.840 -0.364 0.000 0.813 70 L CB 0.899 42.719 42.059 -0.399 0.000 1.157 70 L HN 0.520 nan 8.230 nan 0.000 0.436 71 P HA -0.021 nan 4.420 nan 0.000 0.267 71 P C -0.691 176.679 177.300 0.117 0.000 1.200 71 P CA -0.193 62.931 63.100 0.040 0.000 0.772 71 P CB 0.515 32.320 31.700 0.174 0.000 0.855 72 C N 4.474 123.838 119.300 0.106 0.000 3.296 72 C HA 0.349 4.810 4.460 0.000 0.000 0.317 72 C C -0.918 174.141 174.990 0.115 0.000 1.040 72 C CA -0.652 58.439 59.018 0.122 0.000 1.352 72 C CB -1.540 26.213 27.740 0.022 0.000 1.797 72 C HN 0.372 nan 8.230 nan 0.000 0.552 73 F N 4.878 124.844 119.950 0.026 0.000 2.494 73 F HA 0.234 4.761 4.527 -0.001 0.000 0.369 73 F C 1.462 177.271 175.800 0.014 0.000 1.098 73 F CA 0.434 58.450 58.000 0.026 0.000 1.154 73 F CB 0.064 39.088 39.000 0.040 0.000 1.103 73 F HN 0.582 nan 8.300 nan 0.000 0.549 74 N N 2.875 121.649 118.700 0.124 0.000 2.678 74 N HA -0.258 4.482 4.740 0.000 0.000 0.268 74 N C 1.121 176.674 175.510 0.071 0.000 1.010 74 N CA 0.548 53.647 53.050 0.082 0.000 0.784 74 N CB -0.893 37.648 38.487 0.090 0.000 0.905 74 N HN 1.121 nan 8.380 nan 0.000 0.552 75 G N -0.408 108.424 108.800 0.053 0.000 2.317 75 G HA2 -0.332 3.628 3.960 0.000 0.000 0.227 75 G HA3 -0.332 3.628 3.960 0.000 0.000 0.227 75 G C 0.143 175.065 174.900 0.037 0.000 1.042 75 G CA 0.463 45.584 45.100 0.035 0.000 0.623 75 G HN 0.543 nan 8.290 nan 0.000 0.509 76 R N -0.370 120.167 120.500 0.062 0.000 2.732 76 R HA 0.694 5.034 4.340 0.000 0.000 0.278 76 R C -0.950 175.390 176.300 0.067 0.000 0.976 76 R CA -0.681 55.445 56.100 0.043 0.000 0.963 76 R CB 2.608 32.922 30.300 0.022 0.000 1.150 76 R HN 0.094 nan 8.270 nan 0.000 0.478 77 V N 2.788 122.712 119.914 0.017 0.000 2.444 77 V HA 0.304 4.424 4.120 0.000 0.000 0.294 77 V C -0.537 175.530 176.094 -0.046 0.000 1.022 77 V CA -0.738 61.582 62.300 0.033 0.000 0.850 77 V CB 2.008 33.827 31.823 -0.007 0.000 0.992 77 V HN 0.443 nan 8.190 nan 0.000 0.426 78 V N 4.202 124.087 119.914 -0.049 0.000 2.398 78 V HA 0.728 4.849 4.120 0.000 0.000 0.286 78 V C 0.134 176.006 176.094 -0.371 0.000 1.026 78 V CA -0.186 61.962 62.300 -0.254 0.000 0.868 78 V CB 1.613 33.271 31.823 -0.275 0.000 0.982 78 V HN 0.885 nan 8.190 nan 0.000 0.443 79 S N 4.936 120.278 115.700 -0.597 0.000 2.599 79 S HA 0.755 5.226 4.470 0.000 0.000 0.287 79 S C -1.805 172.412 174.600 -0.638 0.000 1.105 79 S CA -0.627 57.205 58.200 -0.615 0.000 0.899 79 S CB 1.874 64.661 63.200 -0.688 0.000 1.100 79 S HN 0.635 nan 8.310 nan 0.000 0.482 80 W N 2.567 123.839 121.300 -0.048 0.000 2.702 80 W HA 0.558 5.219 4.660 0.002 0.000 0.331 80 W C -1.410 175.141 176.519 0.053 0.000 1.049 80 W CA -0.774 56.612 57.345 0.069 0.000 1.230 80 W CB 1.818 31.300 29.460 0.038 0.000 1.408 80 W HN 0.483 nan 8.180 nan 0.000 0.492 81 L N 2.952 124.285 121.223 0.184 0.000 2.322 81 L HA 0.669 5.009 4.340 0.000 0.000 0.281 81 L C -0.050 176.892 176.870 0.120 0.000 1.014 81 L CA -0.572 54.233 54.840 -0.057 0.000 0.815 81 L CB 1.613 43.450 42.059 -0.370 0.000 1.247 81 L HN 0.063 nan 8.230 nan 0.000 0.421 82 V N 2.351 122.416 119.914 0.251 0.000 3.182 82 V HA 0.396 4.516 4.120 0.000 0.000 0.308 82 V C 0.287 176.580 176.094 0.332 0.000 1.240 82 V CA -0.885 61.609 62.300 0.325 0.000 1.063 82 V CB 2.125 34.098 31.823 0.249 0.000 1.076 82 V HN 0.466 nan 8.190 nan 0.000 0.446 83 L N 0.758 122.068 121.223 0.145 0.000 2.046 83 L HA 0.619 4.959 4.340 0.000 0.000 0.203 83 L C 0.997 177.860 176.870 -0.011 0.000 1.111 83 L CA 2.220 57.030 54.840 -0.051 0.000 0.769 83 L CB -0.977 41.041 42.059 -0.069 0.000 0.914 83 L HN 1.245 nan 8.230 nan 0.000 0.448 84 A N 0.000 122.837 122.820 0.029 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 52.065 52.037 0.047 0.000 0.836 84 A CB 0.000 19.040 19.000 0.067 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486