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 3dll_1_L DATA FIRST_RESID 8 DATA SEQUENCE RRKLRTRRKV RTTTAASGRL RLSVYRSSKH IYAQIIDDSR GQTLAAASSA DATA SEQUENCE ALKSGNKTDT AAAVGKALAA AAAEKGIKQV VFDRGSYKYH GRVKALADAA DATA SEQUENCE REGG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.288 176.300 -0.020 0.000 0.893 8 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 8 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 9 R N 0.808 121.295 120.500 -0.023 0.000 2.576 9 R HA 0.391 4.731 4.340 0.000 0.000 0.237 9 R C 1.280 177.559 176.300 -0.034 0.000 0.917 9 R CA -0.236 55.845 56.100 -0.033 0.000 1.002 9 R CB 0.257 30.544 30.300 -0.022 0.000 1.428 9 R HN -0.088 nan 8.270 nan 0.000 0.603 10 K N 1.553 121.938 120.400 -0.025 0.000 2.163 10 K HA -0.214 4.106 4.320 0.000 0.000 0.210 10 K C 1.842 178.426 176.600 -0.027 0.000 1.048 10 K CA 1.634 57.908 56.287 -0.021 0.000 0.928 10 K CB -0.213 32.277 32.500 -0.016 0.000 0.716 10 K HN 0.197 nan 8.250 nan 0.000 0.459 11 L N 0.579 121.779 121.223 -0.037 0.000 2.109 11 L HA -0.151 4.189 4.340 0.000 0.000 0.207 11 L C 2.743 179.579 176.870 -0.057 0.000 1.086 11 L CA 0.897 55.711 54.840 -0.044 0.000 0.760 11 L CB -0.137 41.890 42.059 -0.054 0.000 0.910 11 L HN 0.162 nan 8.230 nan 0.000 0.437 12 R N -0.433 120.023 120.500 -0.074 0.000 2.075 12 R HA -0.171 4.169 4.340 0.000 0.000 0.230 12 R C 2.094 178.369 176.300 -0.042 0.000 1.140 12 R CA 2.349 58.402 56.100 -0.078 0.000 0.928 12 R CB -0.613 29.639 30.300 -0.081 0.000 0.834 12 R HN 0.420 nan 8.270 nan 0.000 0.429 13 T N 0.146 114.680 114.554 -0.033 0.000 2.849 13 T HA -0.178 4.172 4.350 0.000 0.000 0.270 13 T C 1.875 176.565 174.700 -0.016 0.000 1.066 13 T CA 1.428 63.516 62.100 -0.021 0.000 1.130 13 T CB -0.361 68.496 68.868 -0.018 0.000 0.864 13 T HN 0.341 nan 8.240 nan 0.000 0.481 14 R N 0.934 121.423 120.500 -0.019 0.000 2.075 14 R HA -0.052 4.288 4.340 0.000 0.000 0.230 14 R C 2.650 178.945 176.300 -0.009 0.000 1.140 14 R CA 1.102 57.194 56.100 -0.014 0.000 0.928 14 R CB -0.054 30.237 30.300 -0.016 0.000 0.834 14 R HN 0.103 nan 8.270 nan 0.000 0.429 15 R N 0.833 121.327 120.500 -0.010 0.000 2.115 15 R HA -0.031 4.309 4.340 0.000 0.000 0.226 15 R C 2.158 178.462 176.300 0.007 0.000 1.100 15 R CA 1.063 57.165 56.100 0.002 0.000 0.980 15 R CB -0.406 29.897 30.300 0.006 0.000 0.875 15 R HN 0.291 nan 8.270 nan 0.000 0.445 16 K N 0.293 120.693 120.400 -0.001 0.000 2.113 16 K HA -0.146 4.174 4.320 0.000 0.000 0.208 16 K C 1.976 178.579 176.600 0.004 0.000 1.047 16 K CA 1.513 57.802 56.287 0.004 0.000 0.928 16 K CB -0.171 32.326 32.500 -0.005 0.000 0.716 16 K HN 0.017 nan 8.250 nan 0.000 0.446 17 V N 0.356 120.270 119.914 -0.000 0.000 2.379 17 V HA -0.125 3.995 4.120 0.000 0.000 0.243 17 V C 2.094 178.189 176.094 0.001 0.000 1.035 17 V CA 1.375 63.675 62.300 -0.001 0.000 1.035 17 V CB -0.273 31.548 31.823 -0.004 0.000 0.673 17 V HN 0.281 nan 8.190 nan 0.000 0.457 18 R N 0.138 120.639 120.500 0.003 0.000 2.261 18 R HA -0.096 4.244 4.340 0.000 0.000 0.236 18 R C 0.477 176.779 176.300 0.005 0.000 1.141 18 R CA 1.165 57.267 56.100 0.003 0.000 1.001 18 R CB -0.613 29.691 30.300 0.006 0.000 0.866 18 R HN 0.570 nan 8.270 nan 0.000 0.468 19 T N 1.660 116.219 114.554 0.008 0.000 2.751 19 T HA -0.021 4.329 4.350 0.000 0.000 0.279 19 T C -0.031 174.667 174.700 -0.004 0.000 0.941 19 T CA 0.324 62.428 62.100 0.007 0.000 1.192 19 T CB 0.950 69.827 68.868 0.015 0.000 0.883 19 T HN 0.072 nan 8.240 nan 0.000 0.534 20 T N 5.322 119.869 114.554 -0.011 0.000 2.758 20 T HA 0.002 4.352 4.350 0.000 0.000 0.249 20 T C 1.543 176.233 174.700 -0.018 0.000 1.011 20 T CA 0.106 62.197 62.100 -0.016 0.000 1.301 20 T CB -0.364 68.491 68.868 -0.022 0.000 0.992 20 T HN 0.647 nan 8.240 nan 0.000 0.549 21 T N 3.068 117.615 114.554 -0.012 0.000 6.123 21 T HA -0.008 4.342 4.350 0.000 0.000 0.315 21 T C 2.152 176.844 174.700 -0.013 0.000 0.836 21 T CA 0.400 62.493 62.100 -0.011 0.000 1.258 21 T CB -0.341 68.522 68.868 -0.007 0.000 0.952 21 T HN 0.606 nan 8.240 nan 0.000 0.260 22 A N 0.405 123.219 122.820 -0.011 0.000 2.263 22 A HA 0.413 4.733 4.320 0.000 0.000 0.205 22 A C 2.152 179.729 177.584 -0.012 0.000 1.226 22 A CA 1.062 53.093 52.037 -0.011 0.000 0.810 22 A CB -1.147 17.848 19.000 -0.008 0.000 0.784 22 A HN 0.657 nan 8.150 nan 0.000 0.486 23 A N 0.065 122.877 122.820 -0.013 0.000 1.878 23 A HA 0.037 4.357 4.320 0.000 0.000 0.213 23 A C 2.318 179.893 177.584 -0.016 0.000 1.192 23 A CA 1.530 53.559 52.037 -0.013 0.000 0.619 23 A CB -0.630 18.363 19.000 -0.013 0.000 0.837 23 A HN 0.766 nan 8.150 nan 0.000 0.446 24 S N -1.636 114.052 115.700 -0.020 0.000 2.527 24 S HA 0.340 4.810 4.470 0.000 0.000 0.222 24 S C 1.600 176.185 174.600 -0.024 0.000 0.985 24 S CA 1.028 59.213 58.200 -0.025 0.000 0.921 24 S CB -0.155 63.025 63.200 -0.034 0.000 0.772 24 S HN 1.797 nan 8.310 nan 0.000 0.529 25 G N 1.843 110.631 108.800 -0.020 0.000 2.245 25 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 25 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 25 G C 0.540 175.427 174.900 -0.021 0.000 0.985 25 G CA 0.441 45.530 45.100 -0.018 0.000 0.625 25 G HN 0.551 nan 8.290 nan 0.000 0.536 26 R N -0.767 119.716 120.500 -0.028 0.000 3.066 26 R HA 0.630 4.970 4.340 0.000 0.000 0.220 26 R C -0.118 176.165 176.300 -0.028 0.000 1.122 26 R CA 0.306 56.385 56.100 -0.034 0.000 1.083 26 R CB -0.035 30.233 30.300 -0.052 0.000 0.947 26 R HN 0.277 nan 8.270 nan 0.000 0.495 27 L N 0.346 121.549 121.223 -0.033 0.000 2.470 27 L HA 0.389 4.729 4.340 0.000 0.000 0.268 27 L C -0.167 176.688 176.870 -0.026 0.000 0.964 27 L CA -0.833 53.994 54.840 -0.021 0.000 0.839 27 L CB 1.716 43.768 42.059 -0.012 0.000 1.276 27 L HN 0.579 nan 8.230 nan 0.000 0.403 28 R N 2.067 122.561 120.500 -0.010 0.000 2.840 28 R HA 0.694 5.034 4.340 0.000 0.000 0.282 28 R C -0.649 175.668 176.300 0.027 0.000 1.133 28 R CA -0.647 55.455 56.100 0.002 0.000 1.208 28 R CB 0.529 30.842 30.300 0.022 0.000 1.160 28 R HN 0.480 nan 8.270 nan 0.000 0.576 29 L N 0.493 121.758 121.223 0.070 0.000 2.573 29 L HA 0.296 4.636 4.340 0.000 0.000 0.260 29 L C -0.690 176.272 176.870 0.154 0.000 0.997 29 L CA -0.138 54.768 54.840 0.110 0.000 0.890 29 L CB 1.598 43.738 42.059 0.135 0.000 1.179 29 L HN 0.951 nan 8.230 nan 0.000 0.439 30 S N 3.630 119.406 115.700 0.128 0.000 2.652 30 S HA 0.909 5.379 4.470 0.000 0.000 0.267 30 S C 0.218 174.925 174.600 0.179 0.000 1.201 30 S CA 0.221 58.509 58.200 0.145 0.000 0.996 30 S CB 1.687 64.949 63.200 0.104 0.000 1.054 30 S HN 1.611 nan 8.310 nan 0.000 0.561 31 V N -2.982 117.062 119.914 0.217 0.000 3.098 31 V HA 0.652 4.772 4.120 0.000 0.000 0.310 31 V C -1.350 174.952 176.094 0.346 0.000 1.515 31 V CA -0.721 61.727 62.300 0.247 0.000 1.020 31 V CB 1.100 33.048 31.823 0.207 0.000 1.053 31 V HN 1.125 nan 8.190 nan 0.000 0.476 32 Y N -0.339 120.029 120.300 0.114 0.000 2.998 32 Y HA 0.490 5.040 4.550 0.000 0.000 0.264 32 Y C 1.308 177.138 175.900 -0.116 0.000 1.092 32 Y CA -0.667 57.468 58.100 0.059 0.000 1.247 32 Y CB 0.083 38.506 38.460 -0.062 0.000 1.283 32 Y HN 0.696 nan 8.280 nan 0.000 0.605 33 R N 0.047 120.285 120.500 -0.436 0.000 2.437 33 R HA -0.114 4.226 4.340 0.000 0.000 0.210 33 R C 2.111 177.799 176.300 -1.021 0.000 1.240 33 R CA 0.933 56.646 56.100 -0.644 0.000 1.210 33 R CB -0.106 29.891 30.300 -0.505 0.000 0.843 33 R HN 0.257 nan 8.270 nan 0.000 0.485 34 S N -1.220 113.817 115.700 -1.105 0.000 2.368 34 S HA -0.085 4.385 4.470 0.000 0.000 0.225 34 S C 1.146 175.480 174.600 -0.444 0.000 1.030 34 S CA 1.467 59.262 58.200 -0.676 0.000 0.999 34 S CB 0.124 63.060 63.200 -0.440 0.000 0.844 34 S HN 0.410 nan 8.310 nan 0.000 0.459 35 S N -0.771 114.638 115.700 -0.485 0.000 2.702 35 S HA 0.521 4.991 4.470 0.000 0.000 0.272 35 S C -0.670 173.836 174.600 -0.157 0.000 1.068 35 S CA -0.552 57.510 58.200 -0.229 0.000 0.964 35 S CB 0.508 63.634 63.200 -0.123 0.000 1.307 35 S HN 0.112 nan 8.310 nan 0.000 0.567 36 K N 1.506 121.877 120.400 -0.048 0.000 3.129 36 K HA 0.315 4.635 4.320 0.000 0.000 0.241 36 K C -0.752 175.899 176.600 0.084 0.000 1.239 36 K CA 0.141 56.422 56.287 -0.010 0.000 1.239 36 K CB -0.092 32.406 32.500 -0.004 0.000 1.347 36 K HN 0.539 nan 8.250 nan 0.000 0.435 37 H N -0.669 118.356 119.070 -0.075 0.000 3.568 37 H HA 0.143 4.699 4.556 0.000 0.000 0.220 37 H C -0.445 174.882 175.328 -0.002 0.000 1.218 37 H CA -1.222 54.800 56.048 -0.043 0.000 1.363 37 H CB -1.064 28.716 29.762 0.031 0.000 2.546 37 H HN 0.144 nan 8.280 nan 0.000 0.560 38 I N 0.952 121.452 120.570 -0.116 0.000 3.632 38 I HA -0.075 4.095 4.170 0.000 0.000 0.263 38 I C -0.309 175.742 176.117 -0.110 0.000 1.338 38 I CA 1.186 62.433 61.300 -0.087 0.000 1.266 38 I CB 0.199 38.158 38.000 -0.069 0.000 1.369 38 I HN 0.610 nan 8.210 nan 0.000 0.650 39 Y N 2.859 123.128 120.300 -0.052 0.000 2.888 39 Y HA 0.469 5.019 4.550 0.000 0.000 0.260 39 Y C 0.991 176.916 175.900 0.041 0.000 1.113 39 Y CA 0.049 58.147 58.100 -0.003 0.000 1.237 39 Y CB -0.451 38.024 38.460 0.026 0.000 1.307 39 Y HN 0.676 nan 8.280 nan 0.000 0.580 40 A N 1.726 124.637 122.820 0.151 0.000 2.621 40 A HA -0.228 4.092 4.320 0.000 0.000 0.316 40 A C 0.694 178.354 177.584 0.127 0.000 1.789 40 A CA 1.032 53.147 52.037 0.130 0.000 1.345 40 A CB -0.907 18.146 19.000 0.089 0.000 0.723 40 A HN 0.578 nan 8.150 nan 0.000 0.378 41 Q N 1.588 121.478 119.800 0.150 0.000 2.278 41 Q HA 0.466 4.806 4.340 0.000 0.000 0.257 41 Q C -0.435 175.622 176.000 0.094 0.000 0.928 41 Q CA -0.857 55.019 55.803 0.122 0.000 0.932 41 Q CB 0.627 29.445 28.738 0.134 0.000 1.221 41 Q HN 0.527 nan 8.270 nan 0.000 0.434 42 I N 5.533 126.147 120.570 0.073 0.000 2.452 42 I HA 0.104 4.274 4.170 0.000 0.000 0.287 42 I C -0.427 175.717 176.117 0.046 0.000 1.079 42 I CA -0.267 61.067 61.300 0.057 0.000 1.387 42 I CB 0.457 38.483 38.000 0.044 0.000 1.404 42 I HN 0.548 nan 8.210 nan 0.000 0.522 43 I N 5.292 125.886 120.570 0.041 0.000 2.411 43 I HA 0.302 4.472 4.170 0.000 0.000 0.284 43 I C 0.066 176.194 176.117 0.018 0.000 1.012 43 I CA -0.830 60.487 61.300 0.029 0.000 1.119 43 I CB 1.056 39.074 38.000 0.030 0.000 1.261 43 I HN 0.364 nan 8.210 nan 0.000 0.448 44 D N 6.768 127.175 120.400 0.013 0.000 2.336 44 D HA -0.013 4.627 4.640 0.000 0.000 0.249 44 D C 0.743 177.045 176.300 0.004 0.000 1.213 44 D CA -0.059 53.944 54.000 0.005 0.000 0.870 44 D CB 1.121 41.923 40.800 0.004 0.000 1.076 44 D HN 0.691 nan 8.370 nan 0.000 0.483 45 D N 3.432 123.833 120.400 0.001 0.000 2.564 45 D HA -0.328 4.312 4.640 0.000 0.000 0.209 45 D C 1.303 177.602 176.300 -0.001 0.000 1.075 45 D CA 1.991 55.991 54.000 -0.000 0.000 0.922 45 D CB -1.062 39.736 40.800 -0.004 0.000 1.186 45 D HN 0.489 nan 8.370 nan 0.000 0.487 46 S N 1.932 117.630 115.700 -0.003 0.000 2.295 46 S HA -0.275 4.195 4.470 0.000 0.000 0.483 46 S C 0.923 175.522 174.600 -0.002 0.000 1.247 46 S CA 1.063 59.261 58.200 -0.003 0.000 2.723 46 S CB -1.250 61.947 63.200 -0.004 0.000 1.392 46 S HN 0.672 nan 8.310 nan 0.000 0.360 47 R N 2.490 122.989 120.500 -0.002 0.000 2.614 47 R HA 0.198 4.538 4.340 0.000 0.000 0.335 47 R C 0.589 176.890 176.300 0.001 0.000 0.859 47 R CA 0.352 56.452 56.100 -0.001 0.000 1.123 47 R CB -1.319 28.981 30.300 0.000 0.000 0.887 47 R HN 0.614 nan 8.270 nan 0.000 0.407 48 G N 3.822 112.622 108.800 -0.000 0.000 2.686 48 G HA2 -0.076 3.884 3.960 0.000 0.000 0.280 48 G HA3 -0.076 3.884 3.960 0.000 0.000 0.280 48 G C -0.338 174.563 174.900 0.003 0.000 0.666 48 G CA -0.217 44.883 45.100 0.000 0.000 2.114 48 G HN 0.726 nan 8.290 nan 0.000 0.553 49 Q N -0.253 119.551 119.800 0.005 0.000 2.572 49 Q HA 0.733 5.073 4.340 0.000 0.000 0.284 49 Q C -0.557 175.451 176.000 0.013 0.000 1.091 49 Q CA -0.848 54.960 55.803 0.009 0.000 0.840 49 Q CB 2.335 31.078 28.738 0.008 0.000 1.433 49 Q HN 0.370 nan 8.270 nan 0.000 0.471 50 T N -1.075 113.489 114.554 0.018 0.000 3.293 50 T HA 0.388 4.738 4.350 0.000 0.000 0.320 50 T C -0.307 174.408 174.700 0.026 0.000 0.995 50 T CA -0.521 61.594 62.100 0.025 0.000 1.041 50 T CB 0.768 69.655 68.868 0.032 0.000 1.058 50 T HN 0.274 nan 8.240 nan 0.000 0.453 51 L N 2.202 123.440 121.223 0.025 0.000 2.194 51 L HA 0.556 4.896 4.340 0.000 0.000 0.197 51 L C 2.235 179.123 176.870 0.030 0.000 1.106 51 L CA 1.561 56.416 54.840 0.024 0.000 0.785 51 L CB -1.226 40.844 42.059 0.019 0.000 0.960 51 L HN 0.929 nan 8.230 nan 0.000 0.465 52 A N -0.692 122.148 122.820 0.034 0.000 2.668 52 A HA 0.491 4.811 4.320 0.000 0.000 0.223 52 A C 0.701 178.316 177.584 0.051 0.000 1.896 52 A CA 0.728 52.789 52.037 0.040 0.000 0.922 52 A CB -0.752 18.275 19.000 0.044 0.000 1.713 52 A HN 0.979 nan 8.150 nan 0.000 0.750 53 A N -3.544 119.312 122.820 0.060 0.000 4.979 53 A HA 0.395 4.715 4.320 0.000 0.000 0.125 53 A C 0.356 177.972 177.584 0.054 0.000 1.482 53 A CA 0.402 52.485 52.037 0.077 0.000 1.278 53 A CB -1.804 17.250 19.000 0.089 0.000 0.523 53 A HN 2.381 nan 8.150 nan 0.000 0.584 54 A N 1.375 124.220 122.820 0.041 0.000 2.981 54 A HA 0.525 4.845 4.320 0.000 0.000 0.280 54 A C 1.574 179.154 177.584 -0.006 0.000 1.797 54 A CA 0.945 52.992 52.037 0.018 0.000 1.456 54 A CB -1.101 17.912 19.000 0.021 0.000 1.057 54 A HN 2.039 nan 8.150 nan 0.000 0.602 55 S N 1.246 116.920 115.700 -0.043 0.000 2.415 55 S HA -0.090 4.380 4.470 0.000 0.000 0.236 55 S C 1.114 175.653 174.600 -0.101 0.000 1.295 55 S CA 1.364 59.471 58.200 -0.155 0.000 2.080 55 S CB -0.381 62.673 63.200 -0.242 0.000 0.831 55 S HN 1.237 nan 8.310 nan 0.000 0.368 56 S N -2.117 113.540 115.700 -0.070 0.000 4.610 56 S HA 0.172 4.642 4.470 0.000 0.000 0.048 56 S C 0.904 175.487 174.600 -0.028 0.000 0.857 56 S CA 0.398 58.580 58.200 -0.030 0.000 0.975 56 S CB -1.529 61.661 63.200 -0.016 0.000 0.441 56 S HN 0.960 nan 8.310 nan 0.000 0.797 57 A N 1.043 123.831 122.820 -0.055 0.000 2.066 57 A HA 0.583 4.903 4.320 0.000 0.000 0.218 57 A C 1.281 178.800 177.584 -0.108 0.000 1.157 57 A CA 1.161 53.093 52.037 -0.175 0.000 0.670 57 A CB -0.407 18.409 19.000 -0.308 0.000 0.804 57 A HN 1.075 nan 8.150 nan 0.000 0.453 58 A N 0.308 123.089 122.820 -0.066 0.000 2.990 58 A HA 0.540 4.860 4.320 0.000 0.000 0.282 58 A C 0.351 177.911 177.584 -0.039 0.000 1.688 58 A CA -0.199 51.811 52.037 -0.045 0.000 1.391 58 A CB -1.154 17.828 19.000 -0.030 0.000 1.112 58 A HN 0.976 nan 8.150 nan 0.000 0.588 59 L N 0.057 121.253 121.223 -0.045 0.000 0.590 59 L HA -0.180 4.160 4.340 0.000 0.000 0.356 59 L C 1.014 177.864 176.870 -0.034 0.000 1.004 59 L CA 0.843 55.661 54.840 -0.037 0.000 1.223 59 L CB 0.281 42.324 42.059 -0.027 0.000 0.012 59 L HN 0.837 nan 8.230 nan 0.000 0.094 60 K N 0.869 121.251 120.400 -0.030 0.000 2.554 60 K HA 0.176 4.496 4.320 0.000 0.000 0.211 60 K C 0.670 177.256 176.600 -0.022 0.000 1.226 60 K CA 0.826 57.098 56.287 -0.026 0.000 1.025 60 K CB 0.570 33.053 32.500 -0.028 0.000 1.021 60 K HN 1.278 nan 8.250 nan 0.000 0.600 61 S N -0.699 114.988 115.700 -0.021 0.000 2.115 61 S HA -0.242 4.228 4.470 0.000 0.000 0.227 61 S C 1.328 175.918 174.600 -0.017 0.000 1.127 61 S CA 2.340 60.530 58.200 -0.018 0.000 1.645 61 S CB -2.023 61.168 63.200 -0.016 0.000 2.159 61 S HN 1.372 nan 8.310 nan 0.000 0.584 62 G N 1.022 109.811 108.800 -0.019 0.000 2.902 62 G HA2 0.032 3.992 3.960 0.000 0.000 0.215 62 G HA3 0.032 3.992 3.960 0.000 0.000 0.215 62 G C -0.375 174.514 174.900 -0.019 0.000 0.976 62 G CA 0.071 45.160 45.100 -0.018 0.000 0.794 62 G HN 0.877 nan 8.290 nan 0.000 0.557 63 N N 2.539 121.227 118.700 -0.020 0.000 3.322 63 N HA 0.274 5.014 4.740 0.000 0.000 0.290 63 N C 1.723 177.219 175.510 -0.024 0.000 1.297 63 N CA -0.040 52.997 53.050 -0.022 0.000 1.167 63 N CB 1.057 39.531 38.487 -0.023 0.000 1.434 63 N HN 0.429 nan 8.380 nan 0.000 0.526 64 K N -0.551 119.836 120.400 -0.023 0.000 2.218 64 K HA -0.190 4.130 4.320 0.000 0.000 0.205 64 K C 0.791 177.375 176.600 -0.027 0.000 1.046 64 K CA 1.880 58.153 56.287 -0.023 0.000 0.933 64 K CB -0.600 31.889 32.500 -0.020 0.000 0.728 64 K HN 0.458 nan 8.250 nan 0.000 0.454 65 T N -2.396 112.139 114.554 -0.033 0.000 2.969 65 T HA 0.088 4.438 4.350 0.000 0.000 0.250 65 T C 0.866 175.538 174.700 -0.046 0.000 1.021 65 T CA 0.286 62.359 62.100 -0.044 0.000 1.003 65 T CB 0.045 68.888 68.868 -0.042 0.000 1.040 65 T HN 0.202 nan 8.240 nan 0.000 0.492 66 D N 2.505 122.882 120.400 -0.037 0.000 2.347 66 D HA 0.014 4.654 4.640 0.000 0.000 0.213 66 D C 1.717 177.996 176.300 -0.035 0.000 0.985 66 D CA 0.895 54.872 54.000 -0.037 0.000 0.879 66 D CB -0.414 40.367 40.800 -0.031 0.000 0.919 66 D HN 0.551 nan 8.370 nan 0.000 0.526 67 T N -1.483 113.052 114.554 -0.032 0.000 3.163 67 T HA 0.269 4.619 4.350 0.000 0.000 0.260 67 T C 1.673 176.355 174.700 -0.030 0.000 1.156 67 T CA 0.220 62.304 62.100 -0.027 0.000 1.072 67 T CB -0.209 68.644 68.868 -0.024 0.000 0.937 67 T HN 0.189 nan 8.240 nan 0.000 0.528 68 A N 2.830 125.627 122.820 -0.039 0.000 3.102 68 A HA 0.095 4.415 4.320 0.000 0.000 0.189 68 A C 2.749 180.314 177.584 -0.032 0.000 0.842 68 A CA 1.913 53.923 52.037 -0.045 0.000 1.137 68 A CB -1.679 17.282 19.000 -0.064 0.000 0.746 68 A HN 0.840 nan 8.150 nan 0.000 0.537 69 A N -1.296 121.502 122.820 -0.036 0.000 2.054 69 A HA -0.148 4.172 4.320 0.000 0.000 0.225 69 A C 2.500 180.079 177.584 -0.008 0.000 1.209 69 A CA 3.628 55.653 52.037 -0.020 0.000 0.678 69 A CB -1.553 17.432 19.000 -0.025 0.000 0.823 69 A HN 1.818 nan 8.150 nan 0.000 0.484 70 A N -0.669 122.143 122.820 -0.014 0.000 1.849 70 A HA -0.117 4.203 4.320 0.000 0.000 0.217 70 A C 2.400 179.981 177.584 -0.004 0.000 1.202 70 A CA 2.606 54.638 52.037 -0.009 0.000 0.629 70 A CB -1.408 17.584 19.000 -0.014 0.000 0.834 70 A HN 1.441 nan 8.150 nan 0.000 0.447 71 V N 0.013 119.922 119.914 -0.008 0.000 2.828 71 V HA -0.073 4.047 4.120 0.000 0.000 0.260 71 V C 1.912 178.013 176.094 0.012 0.000 1.101 71 V CA 2.585 64.883 62.300 -0.003 0.000 1.123 71 V CB -0.957 30.859 31.823 -0.012 0.000 0.704 71 V HN 0.551 nan 8.190 nan 0.000 0.493 72 G N -0.412 108.398 108.800 0.016 0.000 2.473 72 G HA2 -0.153 3.807 3.960 0.000 0.000 0.212 72 G HA3 -0.153 3.807 3.960 0.000 0.000 0.212 72 G C 1.489 176.412 174.900 0.037 0.000 1.211 72 G CA 0.502 45.624 45.100 0.036 0.000 0.813 72 G HN 0.489 nan 8.290 nan 0.000 0.541 73 K N 0.697 121.114 120.400 0.028 0.000 2.574 73 K HA 0.231 4.551 4.320 0.000 0.000 0.193 73 K C 2.328 178.940 176.600 0.020 0.000 1.035 73 K CA 0.654 56.957 56.287 0.026 0.000 0.982 73 K CB -0.038 32.474 32.500 0.020 0.000 0.795 73 K HN 0.263 nan 8.250 nan 0.000 0.491 74 A N 0.155 122.985 122.820 0.018 0.000 1.943 74 A HA -0.027 4.293 4.320 0.000 0.000 0.213 74 A C 1.797 179.392 177.584 0.019 0.000 1.181 74 A CA 0.472 52.517 52.037 0.013 0.000 0.653 74 A CB -0.221 18.783 19.000 0.008 0.000 0.833 74 A HN 0.295 nan 8.150 nan 0.000 0.451 75 L N -0.104 121.135 121.223 0.026 0.000 2.023 75 L HA 0.095 4.435 4.340 0.000 0.000 0.205 75 L C 2.670 179.560 176.870 0.033 0.000 1.073 75 L CA 2.063 56.922 54.840 0.033 0.000 0.745 75 L CB -0.819 41.267 42.059 0.045 0.000 0.900 75 L HN 0.314 nan 8.230 nan 0.000 0.435 76 A N -0.315 122.528 122.820 0.037 0.000 1.917 76 A HA -0.211 4.109 4.320 0.000 0.000 0.219 76 A C 2.417 180.015 177.584 0.025 0.000 1.182 76 A CA 2.120 54.178 52.037 0.034 0.000 0.633 76 A CB -1.230 17.793 19.000 0.039 0.000 0.819 76 A HN 0.588 nan 8.150 nan 0.000 0.448 77 A N -0.434 122.399 122.820 0.022 0.000 1.969 77 A HA 0.252 4.572 4.320 0.000 0.000 0.218 77 A C 2.455 180.048 177.584 0.015 0.000 1.169 77 A CA 1.830 53.877 52.037 0.016 0.000 0.635 77 A CB -0.980 18.028 19.000 0.013 0.000 0.810 77 A HN 1.026 nan 8.150 nan 0.000 0.445 78 A N 0.399 123.230 122.820 0.018 0.000 1.837 78 A HA 0.057 4.377 4.320 0.000 0.000 0.216 78 A C 2.490 180.084 177.584 0.017 0.000 1.210 78 A CA 2.509 54.556 52.037 0.017 0.000 0.632 78 A CB -1.449 17.564 19.000 0.021 0.000 0.843 78 A HN 1.315 nan 8.150 nan 0.000 0.448 79 A N -0.529 122.303 122.820 0.019 0.000 2.204 79 A HA 0.074 4.394 4.320 0.000 0.000 0.220 79 A C 2.293 179.885 177.584 0.013 0.000 1.165 79 A CA 2.140 54.187 52.037 0.017 0.000 0.671 79 A CB -1.091 17.920 19.000 0.018 0.000 0.792 79 A HN 1.302 nan 8.150 nan 0.000 0.473 80 A N 0.523 123.351 122.820 0.013 0.000 1.869 80 A HA -0.232 4.088 4.320 0.000 0.000 0.218 80 A C 1.514 179.103 177.584 0.008 0.000 1.203 80 A CA 1.574 53.617 52.037 0.010 0.000 0.638 80 A CB -0.641 18.365 19.000 0.010 0.000 0.831 80 A HN 0.656 nan 8.150 nan 0.000 0.450 81 E N -0.631 119.574 120.200 0.009 0.000 2.506 81 E HA -0.004 4.346 4.350 0.000 0.000 0.210 81 E C 0.441 177.046 176.600 0.008 0.000 1.325 81 E CA 0.122 56.526 56.400 0.008 0.000 1.273 81 E CB 0.091 29.796 29.700 0.008 0.000 1.276 81 E HN 0.336 nan 8.360 nan 0.000 0.442 82 K N -1.661 118.744 120.400 0.008 0.000 2.648 82 K HA 0.066 4.386 4.320 0.000 0.000 0.194 82 K C 0.991 177.594 176.600 0.005 0.000 1.721 82 K CA 0.700 56.991 56.287 0.007 0.000 1.183 82 K CB 0.813 33.319 32.500 0.010 0.000 1.618 82 K HN 0.245 nan 8.250 nan 0.000 0.595 83 G N 2.804 111.607 108.800 0.005 0.000 2.258 83 G HA2 -0.260 3.700 3.960 0.000 0.000 0.274 83 G HA3 -0.260 3.700 3.960 0.000 0.000 0.274 83 G C 0.479 175.380 174.900 0.001 0.000 1.021 83 G CA 0.638 45.740 45.100 0.003 0.000 0.798 83 G HN 0.339 nan 8.290 nan 0.000 0.507 84 I N 0.381 120.952 120.570 0.002 0.000 3.330 84 I HA -0.026 4.144 4.170 0.000 0.000 0.299 84 I C 2.117 178.230 176.117 -0.007 0.000 1.142 84 I CA 0.922 62.221 61.300 -0.002 0.000 1.406 84 I CB -0.281 37.720 38.000 0.002 0.000 1.085 84 I HN 0.354 nan 8.210 nan 0.000 0.589 85 K N 1.307 121.703 120.400 -0.007 0.000 2.259 85 K HA -0.217 4.103 4.320 0.000 0.000 0.206 85 K C 0.426 177.013 176.600 -0.021 0.000 1.044 85 K CA 1.374 57.655 56.287 -0.010 0.000 0.931 85 K CB 0.212 32.706 32.500 -0.009 0.000 0.726 85 K HN 0.377 nan 8.250 nan 0.000 0.467 86 Q N 0.341 120.124 119.800 -0.027 0.000 2.333 86 Q HA 0.481 4.821 4.340 0.000 0.000 0.267 86 Q C -1.288 174.680 176.000 -0.053 0.000 1.012 86 Q CA -0.698 55.079 55.803 -0.044 0.000 0.824 86 Q CB 2.329 31.043 28.738 -0.040 0.000 1.290 86 Q HN 0.012 nan 8.270 nan 0.000 0.449 87 V N 1.421 121.283 119.914 -0.086 0.000 3.088 87 V HA 0.302 4.422 4.120 0.000 0.000 0.272 87 V C -1.301 174.672 176.094 -0.202 0.000 1.611 87 V CA -0.790 61.449 62.300 -0.101 0.000 0.990 87 V CB 2.812 34.600 31.823 -0.058 0.000 1.234 87 V HN 0.494 nan 8.190 nan 0.000 0.453 88 V N 4.669 124.455 119.914 -0.214 0.000 2.448 88 V HA 0.603 4.723 4.120 0.000 0.000 0.295 88 V C -0.159 175.780 176.094 -0.258 0.000 1.025 88 V CA -0.712 61.354 62.300 -0.389 0.000 0.859 88 V CB 1.299 32.960 31.823 -0.271 0.000 0.988 88 V HN 0.725 nan 8.190 nan 0.000 0.431 89 F N 2.056 122.010 119.950 0.005 0.000 2.390 89 F HA 0.776 5.303 4.527 0.000 0.000 0.307 89 F C 0.275 176.087 175.800 0.019 0.000 1.227 89 F CA -1.753 56.264 58.000 0.027 0.000 1.179 89 F CB 0.233 39.260 39.000 0.044 0.000 1.280 89 F HN 0.647 nan 8.300 nan 0.000 0.548 90 D N -0.454 120.184 120.400 0.396 0.000 2.369 90 D HA 0.113 4.753 4.640 0.000 0.000 0.212 90 D C -0.189 176.225 176.300 0.189 0.000 1.326 90 D CA -0.842 53.304 54.000 0.243 0.000 0.933 90 D CB 0.905 41.795 40.800 0.150 0.000 1.516 90 D HN 0.500 nan 8.370 nan 0.000 0.557 91 R N 1.162 121.758 120.500 0.161 0.000 3.445 91 R HA 0.425 4.765 4.340 0.000 0.000 0.244 91 R C 0.883 177.235 176.300 0.087 0.000 1.011 91 R CA 0.274 56.483 56.100 0.181 0.000 1.124 91 R CB -0.952 29.448 30.300 0.166 0.000 0.927 91 R HN 0.589 nan 8.270 nan 0.000 0.474 92 G N -3.249 105.490 108.800 -0.103 0.000 5.103 92 G HA2 0.266 4.226 3.960 0.000 0.000 0.233 92 G HA3 0.266 4.226 3.960 0.000 0.000 0.233 92 G C -0.323 174.238 174.900 -0.564 0.000 0.910 92 G CA 0.214 45.188 45.100 -0.210 0.000 0.763 92 G HN 0.486 nan 8.290 nan 0.000 0.290 93 S N -1.500 113.736 115.700 -0.774 0.000 4.690 93 S HA -0.060 4.410 4.470 0.000 0.000 0.041 93 S C -0.600 173.626 174.600 -0.624 0.000 0.865 93 S CA -0.503 57.279 58.200 -0.696 0.000 0.908 93 S CB -1.012 61.756 63.200 -0.719 0.000 0.345 93 S HN 0.439 nan 8.310 nan 0.000 0.803 94 Y N 2.266 122.590 120.300 0.040 0.000 2.356 94 Y HA 0.513 5.063 4.550 0.000 0.000 0.334 94 Y C 0.640 176.574 175.900 0.058 0.000 0.958 94 Y CA -1.033 57.087 58.100 0.034 0.000 1.196 94 Y CB 0.462 38.934 38.460 0.021 0.000 1.137 94 Y HN -0.093 nan 8.280 nan 0.000 0.485 95 K N 3.455 123.946 120.400 0.151 0.000 3.454 95 K HA -0.208 4.112 4.320 0.000 0.000 0.266 95 K C -0.485 176.235 176.600 0.200 0.000 0.593 95 K CA 0.322 56.690 56.287 0.134 0.000 0.925 95 K CB -0.926 31.623 32.500 0.082 0.000 0.907 95 K HN 0.732 nan 8.250 nan 0.000 0.400 96 Y N 0.171 120.509 120.300 0.063 0.000 3.014 96 Y HA -0.372 4.178 4.550 0.000 0.000 0.209 96 Y C 0.573 176.501 175.900 0.046 0.000 1.287 96 Y CA 1.021 59.123 58.100 0.004 0.000 0.819 96 Y CB -0.938 37.471 38.460 -0.085 0.000 1.273 96 Y HN 0.416 nan 8.280 nan 0.000 0.370 97 H N 1.246 120.167 119.070 -0.249 0.000 3.451 97 H HA 0.475 5.031 4.556 0.000 0.000 0.250 97 H C 1.569 176.701 175.328 -0.326 0.000 1.398 97 H CA 1.292 57.207 56.048 -0.222 0.000 1.896 97 H CB -0.037 29.663 29.762 -0.102 0.000 1.575 97 H HN 0.382 nan 8.280 nan 0.000 0.539 98 G N -0.247 108.111 108.800 -0.737 0.000 2.687 98 G HA2 0.015 3.975 3.960 0.000 0.000 0.222 98 G HA3 0.015 3.975 3.960 0.000 0.000 0.222 98 G C 1.324 176.033 174.900 -0.319 0.000 1.445 98 G CA 0.356 45.092 45.100 -0.606 0.000 0.836 98 G HN 0.516 nan 8.290 nan 0.000 0.598 99 R N 0.166 120.560 120.500 -0.176 0.000 2.234 99 R HA -0.215 4.125 4.340 0.000 0.000 0.241 99 R C 2.255 178.456 176.300 -0.165 0.000 1.115 99 R CA 2.516 58.533 56.100 -0.138 0.000 0.913 99 R CB -1.491 28.742 30.300 -0.111 0.000 0.911 99 R HN 0.305 nan 8.270 nan 0.000 0.430 100 V N 1.286 121.093 119.914 -0.178 0.000 2.343 100 V HA -0.228 3.892 4.120 0.000 0.000 0.247 100 V C 2.688 178.611 176.094 -0.284 0.000 1.051 100 V CA 2.348 64.550 62.300 -0.164 0.000 1.036 100 V CB -0.579 31.200 31.823 -0.074 0.000 0.654 100 V HN 0.584 nan 8.190 nan 0.000 0.451 101 K N -0.220 119.823 120.400 -0.595 0.000 2.074 101 K HA -0.219 4.101 4.320 0.000 0.000 0.209 101 K C 2.078 178.506 176.600 -0.287 0.000 1.048 101 K CA 1.768 57.561 56.287 -0.823 0.000 0.926 101 K CB -0.571 31.405 32.500 -0.873 0.000 0.713 101 K HN 0.598 nan 8.250 nan 0.000 0.444 102 A N 1.987 124.675 122.820 -0.219 0.000 1.862 102 A HA -0.278 4.042 4.320 0.000 0.000 0.217 102 A C 2.111 179.669 177.584 -0.042 0.000 1.251 102 A CA 2.044 54.015 52.037 -0.110 0.000 0.673 102 A CB -1.297 17.642 19.000 -0.102 0.000 0.843 102 A HN 0.525 nan 8.150 nan 0.000 0.458 103 L N -1.168 120.036 121.223 -0.031 0.000 2.151 103 L HA -0.338 4.002 4.340 0.000 0.000 0.219 103 L C 2.616 179.528 176.870 0.070 0.000 1.083 103 L CA 2.210 57.061 54.840 0.019 0.000 0.782 103 L CB -0.358 41.715 42.059 0.023 0.000 0.891 103 L HN 0.515 nan 8.230 nan 0.000 0.439 104 A N -0.465 122.406 122.820 0.085 0.000 1.840 104 A HA -0.205 4.115 4.320 0.000 0.000 0.214 104 A C 1.907 179.587 177.584 0.159 0.000 1.198 104 A CA 1.594 53.739 52.037 0.179 0.000 0.608 104 A CB -0.741 18.387 19.000 0.214 0.000 0.839 104 A HN 0.558 nan 8.150 nan 0.000 0.443 105 D N 0.448 120.910 120.400 0.103 0.000 2.106 105 D HA -0.178 4.462 4.640 0.000 0.000 0.191 105 D C 2.265 178.603 176.300 0.064 0.000 0.997 105 D CA 1.683 55.730 54.000 0.079 0.000 0.834 105 D CB -0.564 40.252 40.800 0.026 0.000 0.956 105 D HN 0.410 nan 8.370 nan 0.000 0.448 106 A N 1.886 124.731 122.820 0.042 0.000 1.849 106 A HA -0.191 4.129 4.320 0.000 0.000 0.216 106 A C 2.473 180.089 177.584 0.053 0.000 1.225 106 A CA 3.184 55.242 52.037 0.035 0.000 0.653 106 A CB -1.308 17.706 19.000 0.022 0.000 0.844 106 A HN 0.269 nan 8.150 nan 0.000 0.453 107 A N -1.078 121.784 122.820 0.070 0.000 1.915 107 A HA -0.292 4.028 4.320 0.000 0.000 0.220 107 A C 2.186 179.819 177.584 0.082 0.000 1.198 107 A CA 2.718 54.803 52.037 0.079 0.000 0.647 107 A CB -0.590 18.475 19.000 0.109 0.000 0.825 107 A HN 0.501 nan 8.150 nan 0.000 0.456 108 R N -0.590 119.976 120.500 0.111 0.000 2.113 108 R HA -0.163 4.177 4.340 0.000 0.000 0.231 108 R C 2.205 178.544 176.300 0.065 0.000 1.129 108 R CA 1.982 58.143 56.100 0.102 0.000 0.915 108 R CB -0.860 29.523 30.300 0.139 0.000 0.837 108 R HN 0.746 nan 8.270 nan 0.000 0.430 109 E N -0.771 119.465 120.200 0.059 0.000 2.331 109 E HA -0.104 4.246 4.350 0.000 0.000 0.199 109 E C 1.303 177.922 176.600 0.032 0.000 1.008 109 E CA 1.301 57.725 56.400 0.040 0.000 0.843 109 E CB -0.367 29.353 29.700 0.033 0.000 0.761 109 E HN 0.485 nan 8.360 nan 0.000 0.507 110 G N -0.666 108.157 108.800 0.037 0.000 3.026 110 G HA2 0.376 4.336 3.960 0.000 0.000 0.208 110 G HA3 0.376 4.336 3.960 0.000 0.000 0.208 110 G C 0.444 175.360 174.900 0.027 0.000 1.169 110 G CA 0.201 45.319 45.100 0.030 0.000 0.788 110 G HN 0.529 nan 8.290 nan 0.000 0.533 111 G N 0.000 108.817 108.800 0.028 0.000 5.446 111 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 111 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 111 G CA 0.000 45.113 45.100 0.021 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925