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 3pyq_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 2.168 122.064 119.914 -0.029 0.000 2.673 2 V HA 0.380 4.500 4.120 0.000 0.000 0.303 2 V C -0.385 175.678 176.094 -0.052 0.000 1.046 2 V CA 0.725 62.989 62.300 -0.060 0.000 1.126 2 V CB 0.037 31.813 31.823 -0.079 0.000 0.934 2 V HN 0.806 nan 8.190 nan 0.000 0.487 3 K N 5.272 125.629 120.400 -0.071 0.000 2.512 3 K HA 0.598 4.918 4.320 0.000 0.000 0.263 3 K C -1.644 174.917 176.600 -0.064 0.000 0.966 3 K CA -0.865 55.395 56.287 -0.046 0.000 0.851 3 K CB 2.272 34.757 32.500 -0.025 0.000 1.395 3 K HN 0.556 nan 8.250 nan 0.000 0.440 4 I N 2.514 123.065 120.570 -0.031 0.000 2.336 4 I HA 0.457 4.627 4.170 0.000 0.000 0.292 4 I C 0.009 176.122 176.117 -0.008 0.000 0.991 4 I CA -0.202 61.082 61.300 -0.025 0.000 1.227 4 I CB 1.102 39.108 38.000 0.010 0.000 1.366 4 I HN 0.589 nan 8.210 nan 0.000 0.466 5 R N 4.079 124.578 120.500 -0.001 0.000 2.756 5 R HA 0.672 5.012 4.340 0.000 0.000 0.273 5 R C -1.975 174.356 176.300 0.051 0.000 1.030 5 R CA -1.081 55.027 56.100 0.013 0.000 0.887 5 R CB 0.673 30.982 30.300 0.014 0.000 1.274 5 R HN 0.201 nan 8.270 nan 0.000 0.461 6 L N 1.478 122.747 121.223 0.077 0.000 2.260 6 L HA 0.537 4.877 4.340 0.000 0.000 0.289 6 L C -0.100 176.917 176.870 0.246 0.000 1.057 6 L CA -0.157 54.798 54.840 0.192 0.000 0.811 6 L CB 1.361 43.527 42.059 0.178 0.000 1.184 6 L HN 0.792 nan 8.230 nan 0.000 0.429 7 A N 4.844 127.807 122.820 0.238 0.000 2.260 7 A HA 0.510 4.830 4.320 0.000 0.000 0.312 7 A C 0.397 177.972 177.584 -0.014 0.000 1.321 7 A CA -0.595 51.510 52.037 0.115 0.000 0.928 7 A CB 0.072 19.185 19.000 0.189 0.000 1.158 7 A HN 0.710 nan 8.150 nan 0.000 0.542 8 R N 1.602 121.986 120.500 -0.193 0.000 2.694 8 R HA 0.510 4.850 4.340 0.000 0.000 0.268 8 R C -1.083 174.853 176.300 -0.607 0.000 1.061 8 R CA 0.614 56.474 56.100 -0.399 0.000 1.133 8 R CB 0.280 30.330 30.300 -0.417 0.000 1.020 8 R HN 0.628 nan 8.270 nan 0.000 0.475 9 F N -0.380 119.499 119.950 -0.119 0.000 3.262 9 F HA 0.472 4.999 4.527 0.000 0.000 0.327 9 F C 0.540 176.320 175.800 -0.035 0.000 1.206 9 F CA 0.217 58.196 58.000 -0.035 0.000 0.930 9 F CB 0.519 39.532 39.000 0.022 0.000 1.513 9 F HN 0.795 nan 8.300 nan 0.000 0.519 10 G N 0.793 109.736 108.800 0.238 0.000 2.880 10 G HA2 -0.080 3.880 3.960 0.000 0.000 0.617 10 G HA3 -0.080 3.880 3.960 0.000 0.000 0.617 10 G C -0.434 174.511 174.900 0.075 0.000 1.493 10 G CA -0.499 44.668 45.100 0.112 0.000 0.916 10 G HN 0.729 nan 8.290 nan 0.000 0.553 11 S N -0.090 115.646 115.700 0.061 0.000 2.606 11 S HA 0.311 4.781 4.470 0.000 0.000 0.257 11 S C 0.987 175.609 174.600 0.037 0.000 1.327 11 S CA 0.299 58.526 58.200 0.046 0.000 0.984 11 S CB 0.736 63.966 63.200 0.049 0.000 0.941 11 S HN 0.850 nan 8.310 nan 0.000 0.576 12 K N 0.257 120.670 120.400 0.022 0.000 2.436 12 K HA -0.063 4.257 4.320 0.000 0.000 0.275 12 K C 0.138 176.776 176.600 0.063 0.000 0.999 12 K CA 0.115 56.388 56.287 -0.024 0.000 0.980 12 K CB -0.010 32.472 32.500 -0.030 0.000 0.919 12 K HN 0.732 nan 8.250 nan 0.000 0.484 13 H N 0.000 119.081 119.070 0.017 0.000 3.904 13 H HA -0.217 4.339 4.556 0.000 0.000 0.189 13 H C -0.410 174.935 175.328 0.028 0.000 0.960 13 H CA 1.382 57.442 56.048 0.021 0.000 1.226 13 H CB -0.978 28.794 29.762 0.017 0.000 1.078 13 H HN 0.665 nan 8.280 nan 0.000 0.347 14 N N 1.363 120.141 118.700 0.130 0.000 2.914 14 N HA 0.202 4.942 4.740 0.000 0.000 0.304 14 N C -2.907 172.683 175.510 0.133 0.000 1.727 14 N CA -1.807 51.324 53.050 0.134 0.000 0.986 14 N CB 0.616 39.197 38.487 0.158 0.000 1.297 14 N HN 0.044 nan 8.380 nan 0.000 0.490 15 P HA 0.090 nan 4.420 nan 0.000 0.267 15 P C -0.915 176.334 177.300 -0.085 0.000 1.205 15 P CA 0.466 63.529 63.100 -0.062 0.000 0.765 15 P CB 0.298 32.022 31.700 0.040 0.000 0.828 16 H N 1.836 120.851 119.070 -0.092 0.000 2.607 16 H HA 0.288 4.844 4.556 0.000 0.000 0.248 16 H C -0.349 175.056 175.328 0.128 0.000 1.355 16 H CA -0.332 55.756 56.048 0.066 0.000 1.524 16 H CB -0.256 29.549 29.762 0.071 0.000 1.563 16 H HN 0.329 nan 8.280 nan 0.000 0.509 17 Y N 0.961 121.453 120.300 0.320 0.000 2.335 17 Y HA 0.162 4.712 4.550 0.000 0.000 0.348 17 Y C 0.980 177.128 175.900 0.413 0.000 1.280 17 Y CA 0.136 58.448 58.100 0.354 0.000 1.504 17 Y CB 0.638 39.309 38.460 0.353 0.000 1.366 17 Y HN 0.357 nan 8.280 nan 0.000 0.621 18 R N 2.056 122.875 120.500 0.532 0.000 2.575 18 R HA 0.387 4.727 4.340 0.000 0.000 0.292 18 R C -1.665 174.791 176.300 0.259 0.000 1.246 18 R CA -0.436 55.911 56.100 0.412 0.000 0.973 18 R CB 0.289 30.871 30.300 0.470 0.000 1.187 18 R HN 0.723 nan 8.270 nan 0.000 0.478 19 I N 4.351 125.036 120.570 0.190 0.000 2.742 19 I HA 0.035 4.205 4.170 0.000 0.000 0.287 19 I C 0.078 176.202 176.117 0.011 0.000 1.186 19 I CA 0.487 61.835 61.300 0.081 0.000 1.417 19 I CB 0.655 38.676 38.000 0.036 0.000 1.377 19 I HN 0.275 nan 8.210 nan 0.000 0.556 20 V N 7.033 126.939 119.914 -0.013 0.000 3.225 20 V HA 0.463 4.583 4.120 0.000 0.000 0.293 20 V C -0.947 175.096 176.094 -0.085 0.000 1.405 20 V CA -0.732 61.510 62.300 -0.097 0.000 1.038 20 V CB 2.730 34.433 31.823 -0.200 0.000 1.123 20 V HN 0.466 nan 8.190 nan 0.000 0.447 21 V N 2.468 122.284 119.914 -0.163 0.000 2.427 21 V HA 0.997 5.117 4.120 0.000 0.000 0.286 21 V C 0.051 176.039 176.094 -0.178 0.000 1.034 21 V CA 0.767 62.914 62.300 -0.256 0.000 0.893 21 V CB 0.659 32.095 31.823 -0.645 0.000 0.982 21 V HN 1.339 nan 8.190 nan 0.000 0.452 22 T N 0.361 114.839 114.554 -0.127 0.000 2.589 22 T HA 0.492 4.842 4.350 0.000 0.000 0.261 22 T C -1.146 173.507 174.700 -0.079 0.000 0.936 22 T CA -0.257 61.806 62.100 -0.062 0.000 1.202 22 T CB 1.515 70.396 68.868 0.020 0.000 1.576 22 T HN 0.804 nan 8.240 nan 0.000 0.464 23 D N -0.695 119.682 120.400 -0.039 0.000 2.780 23 D HA 0.621 5.261 4.640 0.000 0.000 0.242 23 D C 1.136 177.425 176.300 -0.019 0.000 1.135 23 D CA -0.167 53.812 54.000 -0.034 0.000 0.859 23 D CB 2.344 43.128 40.800 -0.028 0.000 1.530 23 D HN 0.739 nan 8.370 nan 0.000 0.493 24 A N 4.042 126.851 122.820 -0.017 0.000 1.948 24 A HA -0.190 4.130 4.320 0.000 0.000 0.220 24 A C 1.596 179.175 177.584 -0.008 0.000 1.177 24 A CA 1.201 53.232 52.037 -0.010 0.000 0.636 24 A CB -0.288 18.706 19.000 -0.009 0.000 0.815 24 A HN 0.651 nan 8.150 nan 0.000 0.449 25 R N -0.638 119.857 120.500 -0.009 0.000 2.526 25 R HA 0.092 4.432 4.340 0.000 0.000 0.223 25 R C 0.194 176.489 176.300 -0.008 0.000 1.250 25 R CA 0.052 56.148 56.100 -0.007 0.000 1.227 25 R CB -0.103 30.193 30.300 -0.007 0.000 1.109 25 R HN 0.279 nan 8.270 nan 0.000 0.499 26 R N 1.247 121.742 120.500 -0.007 0.000 2.944 26 R HA 0.313 4.653 4.340 0.000 0.000 0.233 26 R C 0.262 176.558 176.300 -0.006 0.000 1.346 26 R CA -0.623 55.473 56.100 -0.006 0.000 1.082 26 R CB 0.735 31.034 30.300 -0.002 0.000 1.434 26 R HN -0.043 nan 8.270 nan 0.000 0.510 27 K N 0.281 120.676 120.400 -0.008 0.000 2.245 27 K HA 0.368 4.688 4.320 0.000 0.000 0.234 27 K C 0.863 177.457 176.600 -0.010 0.000 1.021 27 K CA -0.616 55.664 56.287 -0.011 0.000 0.898 27 K CB 1.425 33.914 32.500 -0.019 0.000 1.163 27 K HN 0.451 nan 8.250 nan 0.000 0.459 28 R N 0.205 120.694 120.500 -0.017 0.000 2.096 28 R HA -0.137 4.203 4.340 0.000 0.000 0.229 28 R C 0.439 176.706 176.300 -0.055 0.000 1.134 28 R CA 2.252 58.340 56.100 -0.020 0.000 0.917 28 R CB -0.375 29.910 30.300 -0.025 0.000 0.832 28 R HN 0.649 nan 8.270 nan 0.000 0.430 29 D N 0.418 120.757 120.400 -0.102 0.000 2.346 29 D HA 0.087 4.727 4.640 0.000 0.000 0.248 29 D C 0.195 176.444 176.300 -0.084 0.000 1.173 29 D CA 0.472 54.371 54.000 -0.168 0.000 0.878 29 D CB -0.096 40.588 40.800 -0.194 0.000 0.919 29 D HN 0.389 nan 8.370 nan 0.000 0.513 30 G N 0.225 109.002 108.800 -0.038 0.000 2.616 30 G HA2 0.091 4.051 3.960 0.000 0.000 0.268 30 G HA3 0.091 4.051 3.960 0.000 0.000 0.268 30 G C 0.115 174.988 174.900 -0.045 0.000 1.213 30 G CA -0.660 44.422 45.100 -0.031 0.000 0.926 30 G HN 0.084 nan 8.290 nan 0.000 0.523 31 K N -0.331 120.016 120.400 -0.087 0.000 2.448 31 K HA 0.180 4.500 4.320 0.000 0.000 0.278 31 K C -0.700 175.839 176.600 -0.101 0.000 1.009 31 K CA -0.123 56.052 56.287 -0.186 0.000 0.995 31 K CB 0.197 32.617 32.500 -0.133 0.000 0.917 31 K HN 0.562 nan 8.250 nan 0.000 0.481 32 Y N 1.622 121.942 120.300 0.033 0.000 2.587 32 Y HA 0.350 4.900 4.550 0.000 0.000 0.337 32 Y C 0.825 176.718 175.900 -0.010 0.000 1.065 32 Y CA -1.512 56.593 58.100 0.007 0.000 1.126 32 Y CB 0.609 39.090 38.460 0.035 0.000 1.279 32 Y HN 0.254 nan 8.280 nan 0.000 0.489 33 I N -0.061 120.627 120.570 0.196 0.000 2.333 33 I HA 0.034 4.204 4.170 0.000 0.000 0.246 33 I C 0.433 176.645 176.117 0.159 0.000 1.106 33 I CA 1.330 62.676 61.300 0.076 0.000 1.411 33 I CB -0.598 37.306 38.000 -0.160 0.000 1.082 33 I HN 0.769 nan 8.210 nan 0.000 0.420 34 E N 1.132 121.405 120.200 0.121 0.000 2.647 34 E HA 0.082 4.432 4.350 0.000 0.000 0.320 34 E C -1.090 175.468 176.600 -0.070 0.000 0.951 34 E CA -0.338 56.135 56.400 0.122 0.000 0.809 34 E CB 1.862 31.741 29.700 0.297 0.000 1.295 34 E HN 0.081 nan 8.360 nan 0.000 0.407 35 K N 5.654 125.935 120.400 -0.198 0.000 2.349 35 K HA 0.204 4.524 4.320 0.000 0.000 0.288 35 K C 1.326 177.886 176.600 -0.066 0.000 1.058 35 K CA -0.069 56.044 56.287 -0.290 0.000 0.953 35 K CB 0.281 32.573 32.500 -0.346 0.000 0.997 35 K HN 0.575 nan 8.250 nan 0.000 0.477 36 I N 0.771 121.319 120.570 -0.037 0.000 2.810 36 I HA 0.346 4.516 4.170 0.000 0.000 0.262 36 I C 0.769 176.858 176.117 -0.046 0.000 1.131 36 I CA -0.099 61.206 61.300 0.007 0.000 1.453 36 I CB 0.392 38.426 38.000 0.057 0.000 1.161 36 I HN 0.590 nan 8.210 nan 0.000 0.444 37 G N 0.060 108.826 108.800 -0.057 0.000 2.600 37 G HA2 0.535 4.495 3.960 0.000 0.000 0.293 37 G HA3 0.535 4.495 3.960 0.000 0.000 0.293 37 G C -1.780 173.110 174.900 -0.016 0.000 1.408 37 G CA -0.434 44.580 45.100 -0.144 0.000 0.782 37 G HN 0.318 nan 8.290 nan 0.000 0.482 38 Y N -1.768 118.595 120.300 0.105 0.000 2.686 38 Y HA 0.896 5.446 4.550 0.000 0.000 0.330 38 Y C -0.949 175.123 175.900 0.287 0.000 1.082 38 Y CA -2.484 55.727 58.100 0.186 0.000 1.158 38 Y CB 1.762 40.315 38.460 0.155 0.000 1.333 38 Y HN 0.896 nan 8.280 nan 0.000 0.519 39 Y N 0.213 120.795 120.300 0.470 0.000 2.409 39 Y HA 0.372 4.922 4.550 0.000 0.000 0.321 39 Y C -2.400 173.724 175.900 0.374 0.000 1.209 39 Y CA -1.301 57.023 58.100 0.374 0.000 1.086 39 Y CB 1.707 40.318 38.460 0.252 0.000 1.320 39 Y HN 0.827 nan 8.280 nan 0.000 0.440 40 D N 8.251 128.424 120.400 -0.379 0.000 2.440 40 D HA 0.405 5.045 4.640 0.000 0.000 0.239 40 D C -2.064 173.788 176.300 -0.747 0.000 1.084 40 D CA -2.553 51.176 54.000 -0.452 0.000 0.843 40 D CB 2.446 43.131 40.800 -0.191 0.000 1.097 40 D HN 0.366 nan 8.370 nan 0.000 0.531 41 P HA -0.090 nan 4.420 nan 0.000 0.218 41 P C 0.951 178.101 177.300 -0.250 0.000 1.149 41 P CA 0.726 63.650 63.100 -0.294 0.000 0.817 41 P CB 0.512 32.259 31.700 0.078 0.000 0.785 42 R N 0.015 120.370 120.500 -0.241 0.000 2.275 42 R HA 0.078 4.418 4.340 0.000 0.000 0.199 42 R C 0.429 176.563 176.300 -0.276 0.000 0.989 42 R CA 0.053 56.031 56.100 -0.203 0.000 1.016 42 R CB -0.392 29.831 30.300 -0.128 0.000 0.918 42 R HN 0.150 nan 8.270 nan 0.000 0.473 43 K N 0.698 120.890 120.400 -0.347 0.000 3.653 43 K HA -0.180 4.140 4.320 0.000 0.000 0.275 43 K C 0.865 177.354 176.600 -0.186 0.000 0.962 43 K CA 0.712 56.735 56.287 -0.441 0.000 0.773 43 K CB -1.575 30.273 32.500 -1.086 0.000 1.463 43 K HN 0.431 nan 8.250 nan 0.000 0.450 44 T N -2.931 111.599 114.554 -0.040 0.000 2.643 44 T HA -0.128 4.222 4.350 0.000 0.000 0.256 44 T C 1.344 176.090 174.700 0.077 0.000 1.061 44 T CA 1.215 63.325 62.100 0.016 0.000 1.163 44 T CB -0.323 68.576 68.868 0.051 0.000 0.865 44 T HN 0.561 nan 8.240 nan 0.000 0.407 45 T N 0.374 115.011 114.554 0.138 0.000 2.874 45 T HA 0.410 4.760 4.350 0.000 0.000 0.281 45 T C -1.982 172.887 174.700 0.281 0.000 0.994 45 T CA -1.812 60.384 62.100 0.160 0.000 1.015 45 T CB 1.073 70.017 68.868 0.126 0.000 1.028 45 T HN 0.097 nan 8.240 nan 0.000 0.523 46 P HA 0.129 nan 4.420 nan 0.000 0.251 46 P C -0.210 177.172 177.300 0.137 0.000 1.251 46 P CA 0.445 63.688 63.100 0.239 0.000 0.763 46 P CB 0.015 31.795 31.700 0.133 0.000 1.067 47 D N -0.475 120.019 120.400 0.156 0.000 2.696 47 D HA 0.037 4.677 4.640 0.000 0.000 0.269 47 D C 1.067 177.461 176.300 0.157 0.000 1.319 47 D CA -0.282 53.767 54.000 0.081 0.000 0.826 47 D CB -0.391 40.494 40.800 0.141 0.000 1.086 47 D HN 0.376 nan 8.370 nan 0.000 0.481 48 W N 1.088 122.459 121.300 0.119 0.000 3.223 48 W HA 0.290 4.950 4.660 0.000 0.000 0.249 48 W C -0.331 176.277 176.519 0.147 0.000 1.331 48 W CA -0.161 57.231 57.345 0.078 0.000 1.522 48 W CB -0.723 28.706 29.460 -0.051 0.000 1.098 48 W HN -0.067 nan 8.180 nan 0.000 0.729 49 L N 0.827 122.013 121.223 -0.062 0.000 2.700 49 L HA 0.557 4.897 4.340 0.000 0.000 0.255 49 L C -1.389 175.330 176.870 -0.252 0.000 0.933 49 L CA -1.006 53.780 54.840 -0.090 0.000 0.920 49 L CB 1.737 43.658 42.059 -0.230 0.000 1.472 49 L HN -0.097 nan 8.230 nan 0.000 0.426 50 K N 3.298 123.454 120.400 -0.407 0.000 2.578 50 K HA 0.767 5.087 4.320 0.000 0.000 0.269 50 K C -2.385 173.982 176.600 -0.388 0.000 0.941 50 K CA -0.415 55.598 56.287 -0.455 0.000 0.847 50 K CB 2.281 34.387 32.500 -0.656 0.000 1.397 50 K HN 0.490 nan 8.250 nan 0.000 0.422 51 V N 2.682 122.449 119.914 -0.245 0.000 2.655 51 V HA 0.167 4.287 4.120 0.000 0.000 0.301 51 V C -0.652 175.366 176.094 -0.125 0.000 1.082 51 V CA -0.984 61.215 62.300 -0.169 0.000 0.899 51 V CB 1.755 33.499 31.823 -0.131 0.000 1.014 51 V HN 0.776 nan 8.190 nan 0.000 0.429 52 D N 3.573 123.917 120.400 -0.094 0.000 2.541 52 D HA 0.031 4.671 4.640 0.000 0.000 0.231 52 D C 1.453 177.715 176.300 -0.063 0.000 1.163 52 D CA 0.268 54.228 54.000 -0.067 0.000 1.077 52 D CB 1.086 41.862 40.800 -0.039 0.000 1.110 52 D HN 0.554 nan 8.370 nan 0.000 0.499 53 V N 1.109 120.973 119.914 -0.084 0.000 2.546 53 V HA -0.217 3.903 4.120 0.000 0.000 0.254 53 V C 1.893 177.936 176.094 -0.085 0.000 1.076 53 V CA 1.138 63.379 62.300 -0.099 0.000 1.087 53 V CB -0.290 31.465 31.823 -0.113 0.000 0.674 53 V HN 0.228 nan 8.190 nan 0.000 0.470 54 E N 1.533 121.688 120.200 -0.075 0.000 2.005 54 E HA -0.185 4.166 4.350 0.000 0.000 0.198 54 E C 2.452 179.005 176.600 -0.078 0.000 1.010 54 E CA 2.027 58.381 56.400 -0.076 0.000 0.825 54 E CB -0.423 29.229 29.700 -0.080 0.000 0.769 54 E HN 0.671 nan 8.360 nan 0.000 0.456 55 R N 0.613 121.059 120.500 -0.090 0.000 2.193 55 R HA -0.006 4.334 4.340 0.000 0.000 0.229 55 R C 2.271 178.541 176.300 -0.050 0.000 1.110 55 R CA 0.848 56.867 56.100 -0.136 0.000 0.988 55 R CB -0.331 29.891 30.300 -0.129 0.000 0.871 55 R HN 0.107 nan 8.270 nan 0.000 0.458 56 A N 1.638 124.468 122.820 0.017 0.000 1.877 56 A HA -0.150 4.170 4.320 0.000 0.000 0.216 56 A C 2.076 179.670 177.584 0.017 0.000 1.186 56 A CA 1.033 53.108 52.037 0.063 0.000 0.620 56 A CB -0.287 18.699 19.000 -0.023 0.000 0.822 56 A HN 0.088 nan 8.150 nan 0.000 0.443 57 R N -1.803 118.671 120.500 -0.043 0.000 2.127 57 R HA -0.158 4.182 4.340 0.000 0.000 0.238 57 R C 1.957 178.239 176.300 -0.031 0.000 1.134 57 R CA 1.631 57.702 56.100 -0.049 0.000 0.975 57 R CB -0.871 29.394 30.300 -0.058 0.000 0.865 57 R HN 0.771 nan 8.270 nan 0.000 0.447 58 Y N -0.305 119.873 120.300 -0.204 0.000 2.133 58 Y HA -0.233 4.318 4.550 0.000 0.000 0.287 58 Y C 1.913 177.666 175.900 -0.244 0.000 1.134 58 Y CA 1.524 59.432 58.100 -0.319 0.000 1.133 58 Y CB -0.619 37.495 38.460 -0.576 0.000 0.987 58 Y HN 0.004 nan 8.280 nan 0.000 0.502 59 W N 0.068 121.362 121.300 -0.010 0.000 2.465 59 W HA -0.091 4.570 4.660 0.000 0.000 0.268 59 W C 1.925 178.381 176.519 -0.105 0.000 1.242 59 W CA 0.454 57.747 57.345 -0.087 0.000 1.248 59 W CB -0.134 29.344 29.460 0.031 0.000 1.118 59 W HN 0.099 nan 8.180 nan 0.000 0.587 60 L N -0.841 120.444 121.223 0.102 0.000 2.270 60 L HA -0.084 4.256 4.340 0.000 0.000 0.210 60 L C 2.634 179.496 176.870 -0.013 0.000 1.104 60 L CA 0.841 55.714 54.840 0.055 0.000 0.804 60 L CB -0.801 41.288 42.059 0.051 0.000 0.937 60 L HN -0.110 nan 8.230 nan 0.000 0.450 61 S N 0.341 115.986 115.700 -0.092 0.000 2.368 61 S HA -0.134 4.337 4.470 0.000 0.000 0.225 61 S C 1.825 176.343 174.600 -0.136 0.000 1.030 61 S CA 1.545 59.671 58.200 -0.122 0.000 0.999 61 S CB -0.147 62.950 63.200 -0.172 0.000 0.844 61 S HN 0.323 nan 8.310 nan 0.000 0.459 62 V N -1.037 118.753 119.914 -0.206 0.000 3.573 62 V HA 0.456 4.576 4.120 0.000 0.000 0.270 62 V C 0.997 177.074 176.094 -0.028 0.000 1.221 62 V CA 0.189 62.411 62.300 -0.130 0.000 1.163 62 V CB -1.526 30.199 31.823 -0.163 0.000 0.847 62 V HN 0.697 nan 8.190 nan 0.000 0.468 63 G N -0.080 108.715 108.800 -0.007 0.000 3.445 63 G HA2 0.375 4.335 3.960 0.000 0.000 0.634 63 G HA3 0.375 4.335 3.960 0.000 0.000 0.634 63 G C -0.322 174.605 174.900 0.046 0.000 0.909 63 G CA -0.044 45.070 45.100 0.023 0.000 0.740 63 G HN 2.069 nan 8.290 nan 0.000 0.441 64 A N 3.812 126.668 122.820 0.060 0.000 2.611 64 A HA 0.659 4.980 4.320 0.000 0.000 0.282 64 A C 0.011 177.622 177.584 0.045 0.000 1.114 64 A CA -0.498 51.570 52.037 0.051 0.000 0.800 64 A CB 0.999 20.042 19.000 0.072 0.000 1.325 64 A HN 0.820 nan 8.150 nan 0.000 0.411 65 Q N 2.320 122.136 119.800 0.028 0.000 2.244 65 Q HA 0.203 4.543 4.340 0.000 0.000 0.278 65 Q C -2.404 173.610 176.000 0.023 0.000 1.093 65 Q CA -0.755 55.064 55.803 0.026 0.000 0.916 65 Q CB 0.356 29.102 28.738 0.013 0.000 1.159 65 Q HN 0.450 nan 8.270 nan 0.000 0.384 66 P HA 0.183 nan 4.420 nan 0.000 0.281 66 P C -0.333 176.975 177.300 0.013 0.000 1.264 66 P CA -0.459 62.658 63.100 0.030 0.000 0.824 66 P CB 0.608 32.346 31.700 0.062 0.000 1.092 67 T N -0.143 114.411 114.554 -0.000 0.000 2.663 67 T HA -0.007 4.343 4.350 0.000 0.000 0.325 67 T C 1.033 175.722 174.700 -0.018 0.000 1.059 67 T CA 0.068 62.160 62.100 -0.014 0.000 1.039 67 T CB 0.027 68.879 68.868 -0.027 0.000 0.996 67 T HN 0.390 nan 8.240 nan 0.000 0.539 68 D N 0.949 121.333 120.400 -0.028 0.000 2.123 68 D HA -0.073 4.567 4.640 0.000 0.000 0.200 68 D C 2.413 178.685 176.300 -0.047 0.000 0.976 68 D CA 1.710 55.689 54.000 -0.034 0.000 0.831 68 D CB -0.439 40.341 40.800 -0.034 0.000 0.974 68 D HN 0.761 nan 8.370 nan 0.000 0.469 69 T N -1.733 112.782 114.554 -0.065 0.000 3.113 69 T HA 0.251 4.602 4.350 0.000 0.000 0.256 69 T C 1.759 176.383 174.700 -0.127 0.000 1.131 69 T CA 0.751 62.789 62.100 -0.103 0.000 1.074 69 T CB 0.273 69.060 68.868 -0.134 0.000 0.944 69 T HN 0.022 nan 8.240 nan 0.000 0.516 70 A N 1.695 124.468 122.820 -0.079 0.000 1.943 70 A HA 0.218 4.538 4.320 0.000 0.000 0.213 70 A C 2.558 180.141 177.584 -0.001 0.000 1.181 70 A CA 0.061 52.063 52.037 -0.058 0.000 0.653 70 A CB -0.285 18.700 19.000 -0.025 0.000 0.833 70 A HN 0.269 nan 8.150 nan 0.000 0.451 71 R N 0.152 120.663 120.500 0.019 0.000 2.091 71 R HA -0.154 4.186 4.340 0.000 0.000 0.238 71 R C 2.351 178.687 176.300 0.060 0.000 1.136 71 R CA 1.593 57.733 56.100 0.067 0.000 0.959 71 R CB -0.691 29.603 30.300 -0.010 0.000 0.856 71 R HN 0.688 nan 8.270 nan 0.000 0.437 72 R N 1.123 121.620 120.500 -0.005 0.000 2.080 72 R HA -0.119 4.221 4.340 0.000 0.000 0.236 72 R C 2.300 178.606 176.300 0.010 0.000 1.137 72 R CA 1.520 57.615 56.100 -0.008 0.000 0.943 72 R CB -0.425 29.849 30.300 -0.043 0.000 0.846 72 R HN 0.195 nan 8.270 nan 0.000 0.431 73 L N 0.845 122.041 121.223 -0.045 0.000 2.141 73 L HA -0.139 4.201 4.340 0.000 0.000 0.209 73 L C 2.486 179.359 176.870 0.005 0.000 1.094 73 L CA 0.900 55.705 54.840 -0.057 0.000 0.763 73 L CB -0.322 41.634 42.059 -0.172 0.000 0.908 73 L HN 0.256 nan 8.230 nan 0.000 0.437 74 L N -0.715 120.547 121.223 0.065 0.000 2.217 74 L HA -0.126 4.214 4.340 0.000 0.000 0.211 74 L C 2.757 179.765 176.870 0.230 0.000 1.107 74 L CA 0.787 55.677 54.840 0.083 0.000 0.783 74 L CB -0.450 41.671 42.059 0.104 0.000 0.919 74 L HN 0.233 nan 8.230 nan 0.000 0.442 75 R N 0.360 121.061 120.500 0.335 0.000 2.062 75 R HA -0.130 4.210 4.340 0.000 0.000 0.229 75 R C 2.237 178.627 176.300 0.150 0.000 1.128 75 R CA 1.242 57.528 56.100 0.309 0.000 0.960 75 R CB -0.041 30.337 30.300 0.131 0.000 0.855 75 R HN 0.388 nan 8.270 nan 0.000 0.432 76 Q N -0.655 119.199 119.800 0.090 0.000 2.364 76 Q HA -0.061 4.279 4.340 0.000 0.000 0.207 76 Q C 1.592 177.597 176.000 0.009 0.000 0.970 76 Q CA 1.111 56.947 55.803 0.054 0.000 0.888 76 Q CB 0.196 28.973 28.738 0.065 0.000 0.951 76 Q HN 0.385 nan 8.270 nan 0.000 0.469 77 A N 0.251 123.071 122.820 -0.000 0.000 2.178 77 A HA 0.294 4.614 4.320 0.000 0.000 0.211 77 A C 1.341 178.898 177.584 -0.044 0.000 1.157 77 A CA 0.615 52.621 52.037 -0.051 0.000 0.780 77 A CB -0.109 18.843 19.000 -0.081 0.000 0.828 77 A HN 0.374 nan 8.150 nan 0.000 0.476 78 G N -0.636 108.168 108.800 0.007 0.000 2.324 78 G HA2 -0.185 3.775 3.960 0.000 0.000 0.292 78 G HA3 -0.185 3.775 3.960 0.000 0.000 0.292 78 G C 0.560 175.418 174.900 -0.070 0.000 1.079 78 G CA 0.282 45.392 45.100 0.017 0.000 1.026 78 G HN 0.658 nan 8.290 nan 0.000 0.506 79 V N -1.028 118.755 119.914 -0.217 0.000 2.788 79 V HA 0.090 4.210 4.120 0.000 0.000 0.251 79 V C 2.149 177.944 176.094 -0.499 0.000 1.068 79 V CA 2.032 64.042 62.300 -0.483 0.000 1.090 79 V CB -0.467 30.860 31.823 -0.827 0.000 0.710 79 V HN 0.502 nan 8.190 nan 0.000 0.467 80 F N -0.458 119.485 119.950 -0.011 0.000 2.746 80 F HA 0.330 4.857 4.527 0.000 0.000 0.297 80 F C 1.333 177.128 175.800 -0.008 0.000 1.113 80 F CA -0.446 57.549 58.000 -0.008 0.000 1.367 80 F CB -0.123 38.873 39.000 -0.008 0.000 1.111 80 F HN -0.093 nan 8.300 nan 0.000 0.590 81 R N 2.254 122.838 120.500 0.140 0.000 2.643 81 R HA 0.065 4.406 4.340 0.000 0.000 0.270 81 R C 0.999 177.324 176.300 0.041 0.000 1.061 81 R CA 0.515 56.664 56.100 0.081 0.000 1.107 81 R CB 0.535 30.869 30.300 0.057 0.000 0.999 81 R HN 0.296 nan 8.270 nan 0.000 0.460 82 Q N 1.198 121.019 119.800 0.034 0.000 2.142 82 Q HA 0.074 4.414 4.340 0.000 0.000 0.216 82 Q C -0.479 175.529 176.000 0.014 0.000 0.708 82 Q CA -0.088 55.726 55.803 0.018 0.000 0.879 82 Q CB 0.125 28.874 28.738 0.019 0.000 1.261 82 Q HN 0.645 nan 8.270 nan 0.000 0.452 83 E N 0.000 120.210 120.200 0.017 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.407 56.400 0.013 0.000 0.976 83 E CB 0.000 29.706 29.700 0.010 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440