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 3mrz_1_X DATA FIRST_RESID 8 DATA SEQUENCE SGKRPIVANS IQRRGKAKRE GGVGKKTTGI SKRRQYPNLQ KVRVRVAGQE DATA SEQUENCE ITFRVAASHI PKVYELVERA KGLRLEGLSP KEIKKELL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.636 174.600 0.060 0.000 1.055 8 S CA 0.000 58.231 58.200 0.052 0.000 1.107 8 S CB 0.000 63.220 63.200 0.034 0.000 0.593 9 G N 0.035 108.862 108.800 0.046 0.000 4.554 9 G HA2 0.103 4.063 3.960 -0.000 0.000 0.210 9 G HA3 0.103 4.063 3.960 -0.000 0.000 0.210 9 G C -0.783 174.136 174.900 0.031 0.000 0.674 9 G CA -0.520 44.607 45.100 0.045 0.000 0.801 9 G HN 0.396 nan 8.290 nan 0.000 0.555 10 K N 1.420 121.838 120.400 0.029 0.000 2.472 10 K HA 0.482 4.801 4.320 -0.000 0.000 0.280 10 K C 0.427 177.051 176.600 0.041 0.000 1.028 10 K CA 0.465 56.767 56.287 0.024 0.000 1.045 10 K CB 0.444 32.958 32.500 0.024 0.000 0.902 10 K HN 0.102 nan 8.250 nan 0.000 0.478 11 R N 1.767 122.281 120.500 0.023 0.000 3.197 11 R HA 0.061 4.401 4.340 -0.000 0.000 0.271 11 R C -2.298 173.976 176.300 -0.043 0.000 0.931 11 R CA -1.008 55.114 56.100 0.037 0.000 0.805 11 R CB -0.746 29.581 30.300 0.045 0.000 1.572 11 R HN 0.335 nan 8.270 nan 0.000 0.462 12 P HA -0.102 nan 4.420 nan 0.000 0.219 12 P C 1.419 178.552 177.300 -0.278 0.000 1.146 12 P CA 1.073 64.076 63.100 -0.161 0.000 0.808 12 P CB 0.170 31.757 31.700 -0.188 0.000 0.779 13 I N 0.402 120.796 120.570 -0.293 0.000 2.113 13 I HA -0.171 3.999 4.170 -0.000 0.000 0.238 13 I C 0.384 176.356 176.117 -0.242 0.000 1.070 13 I CA 1.081 62.129 61.300 -0.420 0.000 1.332 13 I CB -0.631 37.272 38.000 -0.162 0.000 1.044 13 I HN -0.227 nan 8.210 nan 0.000 0.402 14 V N 1.317 121.162 119.914 -0.115 0.000 6.104 14 V HA -0.184 3.936 4.120 -0.000 0.000 0.260 14 V C 0.117 176.187 176.094 -0.039 0.000 0.610 14 V CA 0.593 62.856 62.300 -0.061 0.000 0.645 14 V CB -2.943 28.842 31.823 -0.064 0.000 0.494 14 V HN 0.868 nan 8.190 nan 0.000 0.545 15 A N 3.446 126.258 122.820 -0.013 0.000 2.893 15 A HA 0.512 4.832 4.320 -0.000 0.000 0.333 15 A C 0.258 177.856 177.584 0.023 0.000 1.152 15 A CA -0.523 51.519 52.037 0.009 0.000 0.782 15 A CB 0.264 19.281 19.000 0.028 0.000 1.108 15 A HN 0.650 nan 8.150 nan 0.000 0.469 16 N N 1.911 120.621 118.700 0.016 0.000 2.454 16 N HA 0.076 4.816 4.740 -0.000 0.000 0.260 16 N C 0.413 175.933 175.510 0.017 0.000 1.218 16 N CA 0.448 53.511 53.050 0.021 0.000 0.904 16 N CB 0.787 39.281 38.487 0.012 0.000 1.065 16 N HN 0.699 nan 8.380 nan 0.000 0.462 17 S N 2.516 118.234 115.700 0.030 0.000 2.516 17 S HA 0.173 4.643 4.470 -0.000 0.000 0.282 17 S C 0.516 175.077 174.600 -0.065 0.000 1.286 17 S CA -0.728 57.466 58.200 -0.010 0.000 1.066 17 S CB 0.388 63.600 63.200 0.020 0.000 0.884 17 S HN 0.449 nan 8.310 nan 0.000 0.491 18 I N 0.007 120.528 120.570 -0.081 0.000 2.607 18 I HA 0.518 4.688 4.170 -0.000 0.000 0.305 18 I C -0.468 175.579 176.117 -0.117 0.000 0.995 18 I CA -1.154 60.099 61.300 -0.078 0.000 1.148 18 I CB 1.087 39.059 38.000 -0.046 0.000 1.323 18 I HN 0.699 nan 8.210 nan 0.000 0.461 19 Q N 3.562 123.305 119.800 -0.095 0.000 2.235 19 Q HA 0.732 5.071 4.340 -0.000 0.000 0.256 19 Q C -1.043 174.919 176.000 -0.063 0.000 0.951 19 Q CA -0.675 55.070 55.803 -0.096 0.000 0.890 19 Q CB 2.393 31.082 28.738 -0.082 0.000 1.279 19 Q HN 0.597 nan 8.270 nan 0.000 0.444 20 R N 0.028 120.494 120.500 -0.057 0.000 2.716 20 R HA 0.340 4.680 4.340 -0.000 0.000 0.271 20 R C -1.292 174.989 176.300 -0.031 0.000 1.028 20 R CA -1.001 55.077 56.100 -0.038 0.000 0.883 20 R CB 1.204 31.484 30.300 -0.033 0.000 1.250 20 R HN 0.395 nan 8.270 nan 0.000 0.465 21 R N 0.123 120.610 120.500 -0.022 0.000 2.698 21 R HA 0.246 4.586 4.340 -0.000 0.000 0.266 21 R C 0.186 176.477 176.300 -0.014 0.000 1.026 21 R CA 0.184 56.274 56.100 -0.016 0.000 1.102 21 R CB 0.289 30.581 30.300 -0.012 0.000 0.978 21 R HN 0.823 nan 8.270 nan 0.000 0.436 22 G N 2.615 111.408 108.800 -0.011 0.000 3.764 22 G HA2 0.177 4.137 3.960 -0.000 0.000 0.333 22 G HA3 0.177 4.137 3.960 -0.000 0.000 0.333 22 G C -0.400 174.497 174.900 -0.004 0.000 1.551 22 G CA -0.679 44.416 45.100 -0.007 0.000 0.995 22 G HN 0.453 nan 8.290 nan 0.000 0.485 23 K N 0.976 121.374 120.400 -0.004 0.000 2.276 23 K HA 0.682 5.002 4.320 -0.000 0.000 0.285 23 K C 0.018 176.618 176.600 -0.001 0.000 1.062 23 K CA -0.471 55.815 56.287 -0.002 0.000 0.918 23 K CB 2.132 34.630 32.500 -0.003 0.000 1.055 23 K HN 0.205 nan 8.250 nan 0.000 0.477 24 A N 4.523 127.343 122.820 0.000 0.000 2.309 24 A HA 0.265 4.585 4.320 -0.000 0.000 0.290 24 A C -0.615 176.969 177.584 0.001 0.000 1.206 24 A CA -0.674 51.364 52.037 0.001 0.000 0.850 24 A CB 0.298 19.299 19.000 0.002 0.000 1.118 24 A HN 0.822 nan 8.150 nan 0.000 0.523 25 K N 1.075 121.475 120.400 0.001 0.000 2.221 25 K HA 0.650 4.970 4.320 -0.000 0.000 0.243 25 K C -0.240 176.361 176.600 0.001 0.000 0.968 25 K CA -0.755 55.532 56.287 0.000 0.000 0.846 25 K CB 2.158 34.658 32.500 0.000 0.000 1.141 25 K HN 0.741 nan 8.250 nan 0.000 0.434 26 R N 1.819 122.320 120.500 0.001 0.000 2.575 26 R HA 0.182 4.522 4.340 -0.000 0.000 0.293 26 R C -1.213 175.087 176.300 0.001 0.000 0.983 26 R CA -0.276 55.825 56.100 0.001 0.000 0.887 26 R CB 1.259 31.560 30.300 0.001 0.000 1.184 26 R HN 0.898 nan 8.270 nan 0.000 0.445 27 E N 2.886 123.086 120.200 0.001 0.000 2.331 27 E HA 0.169 4.519 4.350 -0.000 0.000 0.263 27 E C -1.094 175.506 176.600 0.000 0.000 1.224 27 E CA -0.199 56.201 56.400 0.000 0.000 0.898 27 E CB 0.310 30.010 29.700 0.000 0.000 1.591 27 E HN 0.548 nan 8.360 nan 0.000 0.463 28 G N -1.488 107.312 108.800 0.000 0.000 2.739 28 G HA2 0.460 4.420 3.960 -0.000 0.000 0.200 28 G HA3 0.460 4.420 3.960 -0.000 0.000 0.200 28 G C 0.974 175.874 174.900 0.000 0.000 1.069 28 G CA 0.952 46.053 45.100 0.000 0.000 0.768 28 G HN 1.385 nan 8.290 nan 0.000 0.565 29 G N -0.371 108.429 108.800 0.000 0.000 2.956 29 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.210 29 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.210 29 G C 0.702 175.602 174.900 -0.000 0.000 1.316 29 G CA 0.370 45.470 45.100 0.000 0.000 0.819 29 G HN 0.922 nan 8.290 nan 0.000 0.544 30 V N 1.880 121.794 119.914 -0.000 0.000 2.955 30 V HA 0.664 4.784 4.120 -0.000 0.000 0.379 30 V C 1.335 177.429 176.094 -0.000 0.000 1.288 30 V CA 1.180 63.480 62.300 -0.000 0.000 1.358 30 V CB -0.170 31.652 31.823 -0.000 0.000 1.406 30 V HN 1.340 nan 8.190 nan 0.000 0.569 31 G N -0.349 108.451 108.800 -0.000 0.000 2.792 31 G HA2 0.304 4.264 3.960 -0.000 0.000 0.201 31 G HA3 0.304 4.264 3.960 -0.000 0.000 0.201 31 G C 0.132 175.032 174.900 -0.000 0.000 1.570 31 G CA 0.194 45.294 45.100 0.000 0.000 0.671 31 G HN 0.294 nan 8.290 nan 0.000 1.060 32 K N -1.183 119.217 120.400 -0.000 0.000 3.328 32 K HA 0.453 4.773 4.320 -0.000 0.000 0.347 32 K C -2.112 174.488 176.600 -0.000 0.000 1.043 32 K CA -0.613 55.674 56.287 -0.000 0.000 0.775 32 K CB 1.363 33.863 32.500 -0.000 0.000 1.452 32 K HN 0.067 nan 8.250 nan 0.000 0.441 33 K N 1.088 121.488 120.400 -0.000 0.000 2.592 33 K HA 0.274 4.594 4.320 -0.000 0.000 0.259 33 K C -1.528 175.071 176.600 -0.000 0.000 0.937 33 K CA -0.297 55.990 56.287 -0.000 0.000 0.874 33 K CB 1.610 34.110 32.500 -0.000 0.000 1.339 33 K HN 0.790 nan 8.250 nan 0.000 0.425 34 T N -1.308 113.246 114.554 -0.000 0.000 2.693 34 T HA 0.792 5.142 4.350 -0.000 0.000 0.278 34 T C -0.093 174.607 174.700 -0.000 0.000 0.994 34 T CA -0.408 61.692 62.100 -0.000 0.000 1.033 34 T CB 1.669 70.537 68.868 0.000 0.000 1.342 34 T HN 0.629 nan 8.240 nan 0.000 0.538 35 T N -3.534 111.020 114.554 -0.000 0.000 2.618 35 T HA 0.803 5.153 4.350 -0.000 0.000 0.293 35 T C -0.368 174.332 174.700 -0.000 0.000 1.093 35 T CA -0.597 61.503 62.100 -0.000 0.000 1.061 35 T CB 1.254 70.122 68.868 -0.001 0.000 1.498 35 T HN 1.765 nan 8.240 nan 0.000 0.494 36 G N 0.324 109.124 108.800 -0.000 0.000 1.885 36 G HA2 0.497 4.457 3.960 -0.000 0.000 0.309 36 G HA3 0.497 4.457 3.960 -0.000 0.000 0.309 36 G C -1.240 173.660 174.900 -0.001 0.000 1.751 36 G CA -0.777 44.323 45.100 -0.000 0.000 0.949 36 G HN 0.818 nan 8.290 nan 0.000 0.564 37 I N 1.521 122.090 120.570 -0.001 0.000 2.676 37 I HA 0.784 4.954 4.170 -0.000 0.000 0.309 37 I C 0.556 176.672 176.117 -0.002 0.000 0.990 37 I CA -0.692 60.606 61.300 -0.002 0.000 1.168 37 I CB 2.182 40.180 38.000 -0.003 0.000 1.343 37 I HN 0.691 nan 8.210 nan 0.000 0.482 38 S N 3.029 118.727 115.700 -0.004 0.000 2.578 38 S HA 0.434 4.904 4.470 -0.000 0.000 0.272 38 S C -1.255 173.341 174.600 -0.008 0.000 1.145 38 S CA -1.255 56.943 58.200 -0.004 0.000 0.835 38 S CB 1.562 64.761 63.200 -0.002 0.000 1.104 38 S HN 0.489 nan 8.310 nan 0.000 0.458 39 K N 0.939 121.333 120.400 -0.009 0.000 2.107 39 K HA 0.641 4.961 4.320 -0.000 0.000 0.251 39 K C -0.247 176.341 176.600 -0.020 0.000 1.012 39 K CA -0.952 55.325 56.287 -0.016 0.000 0.920 39 K CB 0.544 33.034 32.500 -0.017 0.000 1.033 39 K HN 0.615 nan 8.250 nan 0.000 0.478 40 R N 1.958 122.438 120.500 -0.033 0.000 2.563 40 R HA 0.135 4.475 4.340 -0.000 0.000 0.262 40 R C -1.728 174.519 176.300 -0.088 0.000 1.128 40 R CA -0.607 55.467 56.100 -0.044 0.000 0.969 40 R CB 1.585 31.867 30.300 -0.029 0.000 1.251 40 R HN 0.824 nan 8.270 nan 0.000 0.442 41 R N 3.392 123.810 120.500 -0.138 0.000 2.221 41 R HA 0.253 4.593 4.340 -0.000 0.000 0.327 41 R C -0.776 175.281 176.300 -0.405 0.000 1.033 41 R CA -0.163 55.764 56.100 -0.288 0.000 0.887 41 R CB 0.920 30.991 30.300 -0.381 0.000 1.057 41 R HN 0.560 nan 8.270 nan 0.000 0.455 42 Q N 3.801 123.400 119.800 -0.336 0.000 2.340 42 Q HA 0.181 4.521 4.340 -0.000 0.000 0.259 42 Q C -1.308 174.518 176.000 -0.290 0.000 0.964 42 Q CA -0.455 55.204 55.803 -0.241 0.000 0.900 42 Q CB 1.433 30.111 28.738 -0.099 0.000 1.228 42 Q HN 0.546 nan 8.270 nan 0.000 0.449 43 Y N 2.377 122.684 120.300 0.011 0.000 2.310 43 Y HA 0.314 4.864 4.550 -0.000 0.000 0.326 43 Y C -1.715 174.194 175.900 0.017 0.000 1.151 43 Y CA -2.433 55.675 58.100 0.013 0.000 1.195 43 Y CB 0.361 38.829 38.460 0.013 0.000 1.210 43 Y HN 0.491 nan 8.280 nan 0.000 0.483 44 P HA 0.026 nan 4.420 nan 0.000 0.276 44 P C -0.632 176.732 177.300 0.107 0.000 1.243 44 P CA -0.412 62.754 63.100 0.110 0.000 0.768 44 P CB 0.411 32.166 31.700 0.092 0.000 0.856 45 N N 3.564 122.314 118.700 0.084 0.000 2.418 45 N HA 0.119 4.859 4.740 -0.000 0.000 0.277 45 N C -0.542 175.005 175.510 0.063 0.000 1.317 45 N CA -0.207 52.882 53.050 0.066 0.000 0.922 45 N CB -0.061 38.457 38.487 0.051 0.000 1.194 45 N HN 0.394 nan 8.380 nan 0.000 0.485 46 L N 1.211 122.468 121.223 0.057 0.000 2.422 46 L HA 0.591 4.930 4.340 -0.000 0.000 0.264 46 L C -1.612 175.287 176.870 0.048 0.000 0.984 46 L CA -0.976 53.899 54.840 0.058 0.000 0.819 46 L CB 2.148 44.245 42.059 0.062 0.000 1.330 46 L HN 0.358 nan 8.230 nan 0.000 0.410 47 Q N 2.143 121.977 119.800 0.056 0.000 2.451 47 Q HA 0.503 4.843 4.340 -0.000 0.000 0.281 47 Q C -1.376 174.665 176.000 0.070 0.000 1.099 47 Q CA -0.831 55.004 55.803 0.054 0.000 0.806 47 Q CB 2.759 31.529 28.738 0.054 0.000 1.419 47 Q HN 0.653 nan 8.270 nan 0.000 0.427 48 K N 0.543 120.981 120.400 0.063 0.000 2.270 48 K HA 0.440 4.760 4.320 -0.000 0.000 0.276 48 K C -0.561 176.097 176.600 0.097 0.000 1.023 48 K CA -0.310 56.022 56.287 0.075 0.000 0.955 48 K CB 0.772 33.301 32.500 0.048 0.000 0.975 48 K HN 0.195 nan 8.250 nan 0.000 0.471 49 V N 4.330 124.324 119.914 0.132 0.000 2.385 49 V HA 0.210 4.330 4.120 -0.000 0.000 0.277 49 V C -0.289 175.885 176.094 0.134 0.000 1.012 49 V CA -0.794 61.592 62.300 0.144 0.000 0.832 49 V CB 0.986 32.895 31.823 0.144 0.000 1.028 49 V HN 0.692 nan 8.190 nan 0.000 0.436 50 R N 2.228 122.779 120.500 0.086 0.000 2.490 50 R HA 0.777 5.117 4.340 -0.000 0.000 0.278 50 R C -0.675 175.653 176.300 0.046 0.000 1.069 50 R CA -0.305 55.824 56.100 0.048 0.000 1.080 50 R CB 1.953 32.273 30.300 0.034 0.000 1.030 50 R HN 0.439 nan 8.270 nan 0.000 0.491 51 V N 2.444 122.367 119.914 0.016 0.000 3.147 51 V HA 0.242 4.362 4.120 -0.000 0.000 0.299 51 V C 0.090 176.188 176.094 0.007 0.000 1.302 51 V CA -0.836 61.465 62.300 0.001 0.000 1.015 51 V CB 2.125 33.888 31.823 -0.100 0.000 1.086 51 V HN 0.748 nan 8.190 nan 0.000 0.437 52 R N 2.488 123.003 120.500 0.024 0.000 2.078 52 R HA 0.166 4.506 4.340 -0.000 0.000 0.224 52 R C 0.541 176.847 176.300 0.010 0.000 1.149 52 R CA 1.533 57.645 56.100 0.020 0.000 0.916 52 R CB -0.912 29.407 30.300 0.033 0.000 0.821 52 R HN 1.200 nan 8.270 nan 0.000 0.434 53 V N 1.735 121.659 119.914 0.018 0.000 3.814 53 V HA -0.202 3.917 4.120 -0.000 0.000 0.480 53 V C 0.988 177.088 176.094 0.011 0.000 0.682 53 V CA 0.561 62.871 62.300 0.016 0.000 1.959 53 V CB -2.006 29.828 31.823 0.018 0.000 2.372 53 V HN 0.933 nan 8.190 nan 0.000 0.501 54 A N 2.742 125.570 122.820 0.014 0.000 5.684 54 A HA 0.029 4.349 4.320 -0.000 0.000 0.306 54 A C 1.342 178.929 177.584 0.006 0.000 1.885 54 A CA 1.714 53.757 52.037 0.010 0.000 0.721 54 A CB -1.412 17.592 19.000 0.007 0.000 1.295 54 A HN 2.733 nan 8.150 nan 0.000 0.386 55 G N -2.150 106.651 108.800 0.002 0.000 2.594 55 G HA2 0.527 4.487 3.960 -0.000 0.000 0.243 55 G HA3 0.527 4.487 3.960 -0.000 0.000 0.243 55 G C 0.131 175.027 174.900 -0.007 0.000 1.229 55 G CA 1.025 46.124 45.100 -0.002 0.000 0.843 55 G HN 1.549 nan 8.290 nan 0.000 0.578 56 Q N -0.983 118.812 119.800 -0.009 0.000 0.503 56 Q HA -0.152 4.188 4.340 -0.000 0.000 0.219 56 Q C -0.165 175.825 176.000 -0.017 0.000 1.105 56 Q CA 1.100 56.894 55.803 -0.015 0.000 0.198 56 Q CB -0.600 28.124 28.738 -0.023 0.000 5.618 56 Q HN 0.854 nan 8.270 nan 0.000 0.294 57 E N -0.060 120.125 120.200 -0.025 0.000 2.405 57 E HA 0.861 5.211 4.350 -0.000 0.000 0.249 57 E C -0.099 176.465 176.600 -0.060 0.000 1.028 57 E CA -0.895 55.486 56.400 -0.030 0.000 0.897 57 E CB 1.593 31.279 29.700 -0.023 0.000 1.262 57 E HN 0.471 nan 8.360 nan 0.000 0.442 58 I N 0.857 121.380 120.570 -0.078 0.000 2.744 58 I HA 0.112 4.282 4.170 -0.000 0.000 0.285 58 I C -0.811 175.188 176.117 -0.197 0.000 1.530 58 I CA -0.203 61.000 61.300 -0.161 0.000 1.064 58 I CB 1.581 39.468 38.000 -0.188 0.000 1.429 58 I HN 0.735 nan 8.210 nan 0.000 0.425 59 T N 3.083 117.481 114.554 -0.260 0.000 2.880 59 T HA 0.705 5.055 4.350 -0.000 0.000 0.279 59 T C -0.682 173.774 174.700 -0.407 0.000 0.990 59 T CA -0.322 61.662 62.100 -0.192 0.000 0.938 59 T CB 1.454 70.259 68.868 -0.105 0.000 1.206 59 T HN 0.398 nan 8.240 nan 0.000 0.573 60 F N -0.244 119.688 119.950 -0.030 0.000 2.881 60 F HA 0.377 4.904 4.527 -0.000 0.000 0.348 60 F C 0.166 175.959 175.800 -0.011 0.000 1.240 60 F CA -1.070 56.914 58.000 -0.027 0.000 1.130 60 F CB 1.827 40.802 39.000 -0.041 0.000 1.417 60 F HN 0.521 nan 8.300 nan 0.000 0.585 61 R N 3.074 123.676 120.500 0.170 0.000 4.860 61 R HA 0.320 4.660 4.340 -0.000 0.000 0.191 61 R C -0.882 175.490 176.300 0.119 0.000 1.936 61 R CA 0.122 56.288 56.100 0.109 0.000 1.609 61 R CB -0.435 29.902 30.300 0.063 0.000 1.392 61 R HN 0.434 nan 8.270 nan 0.000 0.844 62 V N 0.661 120.656 119.914 0.135 0.000 2.997 62 V HA 0.675 4.795 4.120 -0.000 0.000 0.311 62 V C 0.214 176.351 176.094 0.071 0.000 1.066 62 V CA -0.352 61.998 62.300 0.083 0.000 1.039 62 V CB 1.474 33.313 31.823 0.026 0.000 1.081 62 V HN 0.660 nan 8.190 nan 0.000 0.467 63 A N 3.398 126.260 122.820 0.070 0.000 2.313 63 A HA 0.657 4.976 4.320 -0.000 0.000 0.261 63 A C 1.269 178.907 177.584 0.091 0.000 1.090 63 A CA 0.308 52.398 52.037 0.089 0.000 0.807 63 A CB 0.549 19.620 19.000 0.119 0.000 1.055 63 A HN 1.592 nan 8.150 nan 0.000 0.492 64 A N 0.323 123.189 122.820 0.076 0.000 2.014 64 A HA 0.040 4.359 4.320 -0.000 0.000 0.218 64 A C 2.363 179.970 177.584 0.039 0.000 1.163 64 A CA 1.946 54.016 52.037 0.055 0.000 0.652 64 A CB -0.813 18.212 19.000 0.042 0.000 0.808 64 A HN 1.067 nan 8.150 nan 0.000 0.449 65 S N -0.365 115.363 115.700 0.047 0.000 2.348 65 S HA -0.167 4.303 4.470 -0.000 0.000 0.221 65 S C 1.402 175.922 174.600 -0.134 0.000 1.033 65 S CA 1.075 59.246 58.200 -0.048 0.000 1.010 65 S CB -0.526 62.650 63.200 -0.039 0.000 0.891 65 S HN 0.721 nan 8.310 nan 0.000 0.442 66 H N 0.795 119.862 119.070 -0.004 0.000 2.660 66 H HA 0.295 4.851 4.556 -0.000 0.000 0.310 66 H C 1.382 176.697 175.328 -0.021 0.000 1.080 66 H CA -0.018 56.019 56.048 -0.018 0.000 1.145 66 H CB -0.143 29.599 29.762 -0.034 0.000 1.432 66 H HN 0.416 nan 8.280 nan 0.000 0.542 67 I N 1.907 122.522 120.570 0.074 0.000 2.179 67 I HA -0.174 3.996 4.170 -0.000 0.000 0.242 67 I C -0.205 175.987 176.117 0.125 0.000 1.088 67 I CA 1.053 62.405 61.300 0.087 0.000 1.357 67 I CB -1.098 36.954 38.000 0.087 0.000 1.051 67 I HN 0.227 nan 8.210 nan 0.000 0.409 68 P HA -0.166 nan 4.420 nan 0.000 0.221 68 P C 1.373 178.731 177.300 0.097 0.000 1.150 68 P CA 1.333 64.498 63.100 0.108 0.000 0.800 68 P CB -0.011 31.708 31.700 0.031 0.000 0.787 69 K N 0.505 120.937 120.400 0.054 0.000 2.113 69 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 69 K C 1.978 178.553 176.600 -0.042 0.000 1.047 69 K CA 1.118 57.422 56.287 0.029 0.000 0.928 69 K CB -1.275 31.274 32.500 0.081 0.000 0.716 69 K HN -0.085 nan 8.250 nan 0.000 0.446 70 V N -0.187 119.664 119.914 -0.104 0.000 2.261 70 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 70 V C 1.817 177.796 176.094 -0.192 0.000 1.047 70 V CA 1.888 64.013 62.300 -0.292 0.000 1.015 70 V CB -0.592 30.953 31.823 -0.463 0.000 0.642 70 V HN 0.273 nan 8.190 nan 0.000 0.446 71 Y N 0.043 120.304 120.300 -0.065 0.000 2.274 71 Y HA -0.172 4.378 4.550 -0.000 0.000 0.290 71 Y C 2.717 178.606 175.900 -0.019 0.000 1.145 71 Y CA 1.713 59.798 58.100 -0.024 0.000 1.203 71 Y CB -0.124 38.329 38.460 -0.012 0.000 0.984 71 Y HN 0.233 nan 8.280 nan 0.000 0.533 72 E N 0.806 121.074 120.200 0.115 0.000 2.077 72 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 72 E C 2.186 178.802 176.600 0.027 0.000 0.989 72 E CA 1.138 57.574 56.400 0.060 0.000 0.800 72 E CB -0.312 29.412 29.700 0.040 0.000 0.746 72 E HN 0.579 nan 8.360 nan 0.000 0.452 73 L N 0.228 121.446 121.223 -0.008 0.000 2.141 73 L HA -0.100 4.240 4.340 -0.000 0.000 0.209 73 L C 2.244 179.109 176.870 -0.009 0.000 1.094 73 L CA 0.776 55.603 54.840 -0.023 0.000 0.763 73 L CB -0.094 41.926 42.059 -0.066 0.000 0.908 73 L HN -0.097 nan 8.230 nan 0.000 0.437 74 V N 0.338 120.243 119.914 -0.016 0.000 2.568 74 V HA -0.259 3.861 4.120 -0.000 0.000 0.253 74 V C 2.556 178.667 176.094 0.029 0.000 1.072 74 V CA 1.947 64.249 62.300 0.003 0.000 1.084 74 V CB -0.617 31.195 31.823 -0.018 0.000 0.676 74 V HN 0.520 nan 8.190 nan 0.000 0.469 75 E N 0.372 120.595 120.200 0.037 0.000 2.072 75 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 75 E C 2.394 179.010 176.600 0.025 0.000 0.982 75 E CA 0.880 57.302 56.400 0.037 0.000 0.803 75 E CB -0.132 29.593 29.700 0.040 0.000 0.755 75 E HN 0.378 nan 8.360 nan 0.000 0.453 76 R N 0.164 120.676 120.500 0.020 0.000 2.159 76 R HA -0.064 4.276 4.340 -0.000 0.000 0.237 76 R C 2.126 178.436 176.300 0.017 0.000 1.131 76 R CA 1.112 57.221 56.100 0.016 0.000 0.982 76 R CB -0.853 29.454 30.300 0.012 0.000 0.868 76 R HN 0.224 nan 8.270 nan 0.000 0.453 77 A N 1.635 124.466 122.820 0.019 0.000 2.015 77 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 77 A C 1.935 179.530 177.584 0.019 0.000 1.163 77 A CA 1.020 53.069 52.037 0.020 0.000 0.646 77 A CB -0.143 18.872 19.000 0.025 0.000 0.806 77 A HN 0.045 nan 8.150 nan 0.000 0.448 78 K N -0.234 120.178 120.400 0.020 0.000 2.097 78 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 78 K C 1.746 178.355 176.600 0.015 0.000 1.049 78 K CA 1.269 57.567 56.287 0.018 0.000 0.933 78 K CB -0.983 31.529 32.500 0.020 0.000 0.717 78 K HN 0.437 nan 8.250 nan 0.000 0.442 79 G N 1.097 109.906 108.800 0.014 0.000 3.234 79 G HA2 0.134 4.094 3.960 -0.000 0.000 0.221 79 G HA3 0.134 4.094 3.960 -0.000 0.000 0.221 79 G C 0.311 175.217 174.900 0.010 0.000 1.229 79 G CA -0.010 45.096 45.100 0.011 0.000 0.909 79 G HN 0.042 nan 8.290 nan 0.000 0.510 80 L N -1.185 120.044 121.223 0.011 0.000 2.333 80 L HA 0.585 4.924 4.340 -0.000 0.000 0.263 80 L C 0.019 176.894 176.870 0.009 0.000 1.014 80 L CA -1.276 53.571 54.840 0.010 0.000 0.820 80 L CB 2.482 44.548 42.059 0.012 0.000 1.352 80 L HN -0.073 nan 8.230 nan 0.000 0.421 81 R N 2.090 122.594 120.500 0.007 0.000 2.288 81 R HA 0.712 5.052 4.340 -0.000 0.000 0.326 81 R C -1.994 174.309 176.300 0.005 0.000 0.959 81 R CA -0.477 55.627 56.100 0.006 0.000 0.834 81 R CB 0.603 30.906 30.300 0.005 0.000 1.157 81 R HN 0.444 nan 8.270 nan 0.000 0.470 82 L N 2.143 123.369 121.223 0.005 0.000 2.472 82 L HA 0.642 4.982 4.340 -0.000 0.000 0.260 82 L C -0.642 176.228 176.870 0.001 0.000 0.963 82 L CA -0.732 54.110 54.840 0.003 0.000 0.829 82 L CB 2.064 44.125 42.059 0.004 0.000 1.348 82 L HN 0.747 nan 8.230 nan 0.000 0.408 83 E N 0.605 120.804 120.200 -0.001 0.000 2.421 83 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 83 E C -0.949 175.649 176.600 -0.004 0.000 1.141 83 E CA -0.398 56.001 56.400 -0.002 0.000 0.880 83 E CB 1.793 31.492 29.700 -0.001 0.000 1.381 83 E HN 1.292 nan 8.360 nan 0.000 0.436 84 G N 2.154 110.951 108.800 -0.005 0.000 2.883 84 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 84 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 84 G C 0.060 174.955 174.900 -0.008 0.000 0.908 84 G CA 0.169 45.266 45.100 -0.006 0.000 0.978 84 G HN 0.881 nan 8.290 nan 0.000 0.365 85 L N 0.036 121.253 121.223 -0.010 0.000 3.469 85 L HA -0.206 4.134 4.340 -0.000 0.000 0.552 85 L C 0.747 177.608 176.870 -0.015 0.000 1.007 85 L CA 1.161 55.993 54.840 -0.013 0.000 1.100 85 L CB -1.060 40.992 42.059 -0.012 0.000 0.965 85 L HN 0.746 nan 8.230 nan 0.000 0.634 86 S N 1.592 117.280 115.700 -0.019 0.000 2.569 86 S HA 0.236 4.706 4.470 -0.000 0.000 0.215 86 S C -1.278 173.302 174.600 -0.033 0.000 1.096 86 S CA -0.588 57.598 58.200 -0.022 0.000 1.183 86 S CB 1.077 64.267 63.200 -0.017 0.000 1.324 86 S HN 0.466 nan 8.310 nan 0.000 0.421 87 P HA -0.170 nan 4.420 nan 0.000 0.208 87 P C 1.498 178.755 177.300 -0.070 0.000 1.195 87 P CA 1.215 64.282 63.100 -0.055 0.000 0.927 87 P CB 0.230 31.900 31.700 -0.050 0.000 0.778 88 K N 0.340 120.703 120.400 -0.062 0.000 2.062 88 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 88 K C 2.192 178.761 176.600 -0.051 0.000 1.051 88 K CA 1.480 57.727 56.287 -0.066 0.000 0.941 88 K CB -0.205 32.264 32.500 -0.051 0.000 0.719 88 K HN 0.149 nan 8.250 nan 0.000 0.440 89 E N 0.946 121.125 120.200 -0.035 0.000 2.130 89 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 89 E C 2.028 178.616 176.600 -0.019 0.000 0.998 89 E CA 0.966 57.353 56.400 -0.023 0.000 0.806 89 E CB -0.293 29.397 29.700 -0.017 0.000 0.738 89 E HN 0.228 nan 8.360 nan 0.000 0.459 90 I N 2.029 122.583 120.570 -0.027 0.000 2.151 90 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 90 I C 2.278 178.391 176.117 -0.007 0.000 1.080 90 I CA 1.593 62.882 61.300 -0.018 0.000 1.339 90 I CB -0.816 37.166 38.000 -0.028 0.000 1.039 90 I HN 0.147 nan 8.210 nan 0.000 0.409 91 K N 0.274 120.655 120.400 -0.032 0.000 2.044 91 K HA -0.268 4.052 4.320 -0.000 0.000 0.210 91 K C 2.127 178.747 176.600 0.034 0.000 1.049 91 K CA 1.674 57.958 56.287 -0.005 0.000 0.927 91 K CB -0.170 32.283 32.500 -0.078 0.000 0.713 91 K HN 0.052 nan 8.250 nan 0.000 0.443 92 K N 1.569 121.975 120.400 0.010 0.000 1.985 92 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 92 K C 1.796 178.407 176.600 0.020 0.000 1.047 92 K CA 1.615 57.911 56.287 0.015 0.000 0.932 92 K CB -0.139 32.363 32.500 0.003 0.000 0.716 92 K HN 0.029 nan 8.250 nan 0.000 0.439 93 E N 0.081 120.289 120.200 0.014 0.000 2.401 93 E HA -0.136 4.214 4.350 -0.000 0.000 0.199 93 E C 0.177 176.792 176.600 0.024 0.000 1.023 93 E CA 0.314 56.723 56.400 0.015 0.000 0.859 93 E CB -0.124 29.581 29.700 0.009 0.000 0.780 93 E HN 0.115 nan 8.360 nan 0.000 0.523 94 L N 2.383 123.629 121.223 0.038 0.000 2.583 94 L HA 0.076 4.416 4.340 -0.000 0.000 0.239 94 L C 0.172 177.074 176.870 0.054 0.000 1.347 94 L CA 0.112 54.986 54.840 0.057 0.000 1.246 94 L CB -0.881 41.239 42.059 0.101 0.000 1.496 94 L HN -0.007 nan 8.230 nan 0.000 0.413 95 L N 0.000 121.242 121.223 0.032 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.852 54.840 0.021 0.000 0.813 95 L CB 0.000 42.066 42.059 0.011 0.000 0.961 95 L HN 0.000 nan 8.230 nan 0.000 0.502