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 1vp0_1_X DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQTE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.356 177.584 -0.381 0.000 1.274 2 A CA 0.000 51.780 52.037 -0.428 0.000 0.836 2 A CB 0.000 18.851 19.000 -0.248 0.000 0.831 3 H N -1.237 117.833 119.070 -0.001 0.000 3.086 3 H HA 0.812 5.368 4.556 0.000 0.000 0.353 3 H C -0.995 174.333 175.328 -0.001 0.000 1.134 3 H CA -0.790 55.258 56.048 -0.001 0.000 1.248 3 H CB 0.819 30.580 29.762 -0.001 0.000 1.878 3 H HN 0.700 nan 8.280 nan 0.000 0.527 4 K N 1.261 121.747 120.400 0.144 0.000 2.399 4 K HA 0.656 4.976 4.320 0.000 0.000 0.260 4 K C -0.568 176.066 176.600 0.056 0.000 1.049 4 K CA -1.231 55.109 56.287 0.088 0.000 0.890 4 K CB 2.319 34.849 32.500 0.050 0.000 1.430 4 K HN 0.379 nan 8.250 nan 0.000 0.459 5 K N -0.441 119.981 120.400 0.036 0.000 1.874 5 K HA 0.447 4.767 4.320 0.000 0.000 0.255 5 K C -0.267 176.342 176.600 0.016 0.000 0.748 5 K CA -0.615 55.685 56.287 0.021 0.000 0.571 5 K CB 0.844 33.352 32.500 0.014 0.000 1.921 5 K HN 0.774 nan 8.250 nan 0.000 0.615 6 G N -0.233 108.573 108.800 0.010 0.000 2.642 6 G HA2 0.409 4.369 3.960 0.000 0.000 0.291 6 G HA3 0.409 4.369 3.960 0.000 0.000 0.291 6 G C 0.309 175.213 174.900 0.007 0.000 1.345 6 G CA 0.229 45.334 45.100 0.008 0.000 1.043 6 G HN 0.377 nan 8.290 nan 0.000 0.528 7 V N -1.164 118.753 119.914 0.006 0.000 1.999 7 V HA -0.261 3.859 4.120 0.000 0.000 0.091 7 V C 1.394 177.492 176.094 0.006 0.000 0.455 7 V CA 2.930 65.233 62.300 0.005 0.000 1.384 7 V CB -1.153 30.672 31.823 0.003 0.000 1.636 7 V HN 1.685 nan 8.190 nan 0.000 0.895 8 G N -2.647 106.158 108.800 0.008 0.000 2.522 8 G HA2 0.445 4.405 3.960 0.000 0.000 0.177 8 G HA3 0.445 4.405 3.960 0.000 0.000 0.177 8 G C 0.206 175.112 174.900 0.010 0.000 1.298 8 G CA 1.034 46.139 45.100 0.009 0.000 0.670 8 G HN 1.958 nan 8.290 nan 0.000 0.664 9 S N -1.765 113.943 115.700 0.013 0.000 3.522 9 S HA 0.088 4.558 4.470 0.000 0.000 0.829 9 S C -0.219 174.388 174.600 0.011 0.000 1.219 9 S CA 1.294 59.502 58.200 0.012 0.000 1.016 9 S CB -1.126 62.079 63.200 0.008 0.000 0.587 9 S HN 1.987 nan 8.310 nan 0.000 0.357 10 S N 2.615 118.321 115.700 0.010 0.000 2.856 10 S HA 0.355 4.825 4.470 0.000 0.000 0.140 10 S C -1.170 173.431 174.600 0.001 0.000 0.931 10 S CA -0.334 57.870 58.200 0.007 0.000 0.993 10 S CB -0.328 62.878 63.200 0.011 0.000 1.688 10 S HN 0.764 nan 8.310 nan 0.000 0.529 11 K N 1.584 121.984 120.400 -0.000 0.000 2.259 11 K HA 0.509 4.829 4.320 0.000 0.000 0.249 11 K C 0.395 176.992 176.600 -0.004 0.000 0.942 11 K CA -0.966 55.319 56.287 -0.003 0.000 0.816 11 K CB 1.402 33.901 32.500 -0.002 0.000 1.155 11 K HN 0.454 nan 8.250 nan 0.000 0.428 12 N N -0.391 118.305 118.700 -0.007 0.000 2.318 12 N HA 0.343 5.083 4.740 0.000 0.000 0.283 12 N C 0.036 175.543 175.510 -0.006 0.000 1.306 12 N CA -0.566 52.480 53.050 -0.007 0.000 0.941 12 N CB 0.337 38.819 38.487 -0.009 0.000 1.059 12 N HN 0.597 nan 8.380 nan 0.000 0.496 13 G N -1.052 107.744 108.800 -0.006 0.000 2.649 13 G HA2 0.617 4.577 3.960 0.000 0.000 0.290 13 G HA3 0.617 4.577 3.960 0.000 0.000 0.290 13 G C -1.741 173.155 174.900 -0.007 0.000 1.426 13 G CA -0.344 44.752 45.100 -0.005 0.000 0.794 13 G HN 0.470 nan 8.290 nan 0.000 0.483 14 R N -0.416 120.081 120.500 -0.006 0.000 2.644 14 R HA 0.593 4.933 4.340 0.000 0.000 0.257 14 R C -1.810 174.486 176.300 -0.008 0.000 1.082 14 R CA -0.363 55.732 56.100 -0.008 0.000 0.927 14 R CB 1.762 32.056 30.300 -0.010 0.000 1.258 14 R HN 0.651 nan 8.270 nan 0.000 0.459 15 D N -0.296 120.099 120.400 -0.009 0.000 3.009 15 D HA 0.679 5.319 4.640 0.000 0.000 0.318 15 D C -1.052 175.240 176.300 -0.013 0.000 1.273 15 D CA -0.112 53.882 54.000 -0.009 0.000 1.001 15 D CB 1.695 42.493 40.800 -0.005 0.000 1.411 15 D HN 0.569 nan 8.370 nan 0.000 0.577 16 S N -1.339 114.353 115.700 -0.013 0.000 2.727 16 S HA 0.490 4.960 4.470 0.000 0.000 0.278 16 S C -1.573 173.019 174.600 -0.014 0.000 1.186 16 S CA -1.035 57.154 58.200 -0.018 0.000 0.836 16 S CB 0.791 63.974 63.200 -0.029 0.000 1.186 16 S HN 0.357 nan 8.310 nan 0.000 0.499 17 N N 1.533 120.222 118.700 -0.018 0.000 2.419 17 N HA 0.354 5.094 4.740 0.000 0.000 0.264 17 N C -1.885 173.615 175.510 -0.017 0.000 1.031 17 N CA -1.544 51.500 53.050 -0.010 0.000 0.951 17 N CB 1.239 39.719 38.487 -0.011 0.000 1.101 17 N HN 0.433 nan 8.380 nan 0.000 0.488 18 P HA -0.077 nan 4.420 nan 0.000 0.208 18 P C -0.756 176.523 177.300 -0.035 0.000 1.203 18 P CA 0.726 63.818 63.100 -0.013 0.000 0.920 18 P CB 0.315 32.080 31.700 0.108 0.000 0.769 19 K N -1.392 119.051 120.400 0.072 0.000 4.361 19 K HA -0.170 4.150 4.320 0.000 0.000 0.294 19 K C -0.935 175.700 176.600 0.057 0.000 0.970 19 K CA 0.583 56.913 56.287 0.070 0.000 0.913 19 K CB -2.668 29.837 32.500 0.009 0.000 1.583 19 K HN 0.277 nan 8.250 nan 0.000 0.438 20 Y N 0.781 121.063 120.300 -0.031 0.000 2.379 20 Y HA 0.433 4.983 4.550 0.000 0.000 0.337 20 Y C 1.200 177.075 175.900 -0.042 0.000 1.238 20 Y CA -0.542 57.539 58.100 -0.031 0.000 1.405 20 Y CB 0.615 39.056 38.460 -0.031 0.000 1.310 20 Y HN 0.341 nan 8.280 nan 0.000 0.569 21 L N 1.759 123.045 121.223 0.105 0.000 2.845 21 L HA 0.373 4.713 4.340 0.000 0.000 0.253 21 L C 0.002 176.883 176.870 0.018 0.000 0.959 21 L CA 0.471 55.331 54.840 0.032 0.000 1.001 21 L CB 1.163 43.230 42.059 0.014 0.000 1.374 21 L HN 0.840 nan 8.230 nan 0.000 0.469 22 G N 2.720 111.512 108.800 -0.013 0.000 3.942 22 G HA2 0.023 3.983 3.960 0.000 0.000 0.219 22 G HA3 0.023 3.983 3.960 0.000 0.000 0.219 22 G C 0.321 175.210 174.900 -0.018 0.000 0.869 22 G CA 0.598 45.715 45.100 0.029 0.000 0.851 22 G HN 1.280 nan 8.290 nan 0.000 0.560 23 V N -0.359 119.516 119.914 -0.066 0.000 5.898 23 V HA -0.193 3.927 4.120 0.000 0.000 0.185 23 V C 1.154 177.237 176.094 -0.019 0.000 0.709 23 V CA 1.655 63.902 62.300 -0.088 0.000 0.601 23 V CB -2.432 29.265 31.823 -0.210 0.000 0.554 23 V HN 1.230 nan 8.190 nan 0.000 0.405 24 K N 2.349 122.759 120.400 0.017 0.000 1.830 24 K HA -0.305 4.015 4.320 0.000 0.000 0.112 24 K C 0.925 177.570 176.600 0.075 0.000 1.153 24 K CA 2.605 58.917 56.287 0.041 0.000 0.408 24 K CB -0.634 31.880 32.500 0.024 0.000 0.588 24 K HN 1.149 nan 8.250 nan 0.000 0.935 25 K N 1.699 122.135 120.400 0.060 0.000 2.034 25 K HA 0.165 4.485 4.320 0.000 0.000 0.225 25 K C -0.575 176.016 176.600 -0.015 0.000 1.190 25 K CA 0.532 56.839 56.287 0.032 0.000 1.152 25 K CB -0.722 31.794 32.500 0.026 0.000 1.300 25 K HN 0.362 nan 8.250 nan 0.000 0.268 26 F N 1.586 121.398 119.950 -0.229 0.000 3.034 26 F HA 0.303 4.830 4.527 0.000 0.000 0.371 26 F C 0.983 176.613 175.800 -0.283 0.000 1.233 26 F CA 0.105 57.942 58.000 -0.270 0.000 1.134 26 F CB 1.065 39.982 39.000 -0.137 0.000 1.495 26 F HN 0.639 nan 8.300 nan 0.000 0.563 27 G N 3.463 111.691 108.800 -0.953 0.000 4.116 27 G HA2 -0.130 3.830 3.960 0.000 0.000 0.257 27 G HA3 -0.130 3.830 3.960 0.000 0.000 0.257 27 G C 1.309 176.148 174.900 -0.101 0.000 1.857 27 G CA 1.297 46.011 45.100 -0.643 0.000 1.973 27 G HN 2.146 nan 8.290 nan 0.000 0.865 28 G N -1.545 107.245 108.800 -0.016 0.000 2.145 28 G HA2 0.349 4.309 3.960 0.000 0.000 0.203 28 G HA3 0.349 4.309 3.960 0.000 0.000 0.203 28 G C 0.217 175.198 174.900 0.135 0.000 1.096 28 G CA 1.032 46.242 45.100 0.184 0.000 1.282 28 G HN 1.880 nan 8.290 nan 0.000 0.474 29 E N -1.696 118.582 120.200 0.130 0.000 4.788 29 E HA -0.193 4.157 4.350 0.000 0.000 0.194 29 E C 0.295 176.955 176.600 0.100 0.000 1.477 29 E CA 1.393 57.849 56.400 0.093 0.000 2.443 29 E CB -1.345 28.393 29.700 0.063 0.000 2.075 29 E HN 1.390 nan 8.360 nan 0.000 0.466 30 V N 2.132 122.090 119.914 0.072 0.000 2.294 30 V HA 0.137 4.257 4.120 0.000 0.000 0.258 30 V C 1.445 177.569 176.094 0.050 0.000 1.080 30 V CA 0.047 62.383 62.300 0.060 0.000 1.128 30 V CB 0.546 32.398 31.823 0.049 0.000 1.323 30 V HN 0.465 nan 8.190 nan 0.000 0.498 31 V N 2.739 122.688 119.914 0.058 0.000 2.270 31 V HA -0.067 4.053 4.120 0.000 0.000 0.218 31 V C 1.385 177.497 176.094 0.031 0.000 0.997 31 V CA 2.420 64.752 62.300 0.054 0.000 1.019 31 V CB -0.508 31.360 31.823 0.076 0.000 0.657 31 V HN 0.938 nan 8.190 nan 0.000 0.470 32 K N -1.435 118.979 120.400 0.022 0.000 2.828 32 K HA 0.571 4.891 4.320 0.000 0.000 0.299 32 K C 0.009 176.606 176.600 -0.005 0.000 2.714 32 K CA -0.059 56.230 56.287 0.004 0.000 1.435 32 K CB 0.098 32.597 32.500 -0.002 0.000 3.131 32 K HN 1.518 nan 8.250 nan 0.000 0.496 33 A N 0.708 123.523 122.820 -0.008 0.000 2.435 33 A HA 0.351 4.671 4.320 0.000 0.000 0.686 33 A C 0.728 178.278 177.584 -0.057 0.000 0.138 33 A CA 1.125 53.157 52.037 -0.009 0.000 0.025 33 A CB -2.013 16.999 19.000 0.020 0.000 3.974 33 A HN 2.233 nan 8.150 nan 0.000 0.548 34 G N 1.863 110.577 108.800 -0.142 0.000 2.531 34 G HA2 -0.104 3.856 3.960 0.000 0.000 0.283 34 G HA3 -0.104 3.856 3.960 0.000 0.000 0.283 34 G C -0.036 174.735 174.900 -0.215 0.000 1.068 34 G CA 0.366 45.312 45.100 -0.257 0.000 1.273 34 G HN 1.593 nan 8.290 nan 0.000 0.532 35 N N 0.184 118.730 118.700 -0.255 0.000 2.509 35 N HA 0.054 4.794 4.740 0.000 0.000 0.239 35 N C 1.924 177.318 175.510 -0.193 0.000 1.215 35 N CA 0.081 53.021 53.050 -0.184 0.000 0.882 35 N CB 0.258 38.654 38.487 -0.151 0.000 1.189 35 N HN 0.644 nan 8.380 nan 0.000 0.490 36 I N -0.141 120.316 120.570 -0.190 0.000 2.567 36 I HA -0.075 4.095 4.170 0.000 0.000 0.257 36 I C 0.106 176.105 176.117 -0.197 0.000 1.184 36 I CA 1.221 62.435 61.300 -0.143 0.000 1.451 36 I CB 0.269 38.237 38.000 -0.053 0.000 1.089 36 I HN 0.059 nan 8.210 nan 0.000 0.441 37 L N 0.603 121.670 121.223 -0.259 0.000 2.529 37 L HA 0.207 4.547 4.340 0.000 0.000 0.260 37 L C 0.932 177.624 176.870 -0.296 0.000 0.997 37 L CA -0.222 54.348 54.840 -0.449 0.000 0.885 37 L CB 1.506 42.930 42.059 -1.058 0.000 1.185 37 L HN -0.152 nan 8.230 nan 0.000 0.442 38 V N 3.422 123.199 119.914 -0.228 0.000 2.495 38 V HA -0.333 3.787 4.120 0.000 0.000 0.260 38 V C 2.376 178.394 176.094 -0.127 0.000 1.097 38 V CA 2.154 64.364 62.300 -0.150 0.000 1.105 38 V CB -0.718 31.030 31.823 -0.125 0.000 0.678 38 V HN 0.703 nan 8.190 nan 0.000 0.469 39 R N -0.994 119.411 120.500 -0.158 0.000 2.073 39 R HA -0.013 4.327 4.340 0.000 0.000 0.229 39 R C 1.061 177.324 176.300 -0.061 0.000 1.120 39 R CA 0.575 56.616 56.100 -0.097 0.000 0.967 39 R CB -0.009 30.236 30.300 -0.093 0.000 0.862 39 R HN 0.614 nan 8.270 nan 0.000 0.436 40 Q N -1.062 118.694 119.800 -0.074 0.000 0.510 40 Q HA -0.227 4.113 4.340 0.000 0.000 0.336 40 Q C -0.818 175.203 176.000 0.035 0.000 1.081 40 Q CA 1.880 57.675 55.803 -0.013 0.000 0.304 40 Q CB -0.831 27.892 28.738 -0.025 0.000 5.529 40 Q HN 0.515 nan 8.270 nan 0.000 0.334 41 R N -1.315 119.209 120.500 0.040 0.000 2.780 41 R HA 0.634 4.974 4.340 0.000 0.000 0.280 41 R C -0.203 176.117 176.300 0.034 0.000 1.016 41 R CA 0.043 56.171 56.100 0.045 0.000 0.854 41 R CB 0.026 30.368 30.300 0.070 0.000 1.293 41 R HN 0.872 nan 8.270 nan 0.000 0.483 42 G N -0.570 108.250 108.800 0.033 0.000 2.667 42 G HA2 0.390 4.350 3.960 0.000 0.000 0.250 42 G HA3 0.390 4.350 3.960 0.000 0.000 0.250 42 G C -0.321 174.597 174.900 0.031 0.000 1.212 42 G CA 0.651 45.770 45.100 0.031 0.000 0.874 42 G HN 0.607 nan 8.290 nan 0.000 0.561 43 T N -1.491 113.082 114.554 0.032 0.000 3.312 43 T HA 0.130 4.480 4.350 0.000 0.000 0.266 43 T C 1.299 176.028 174.700 0.048 0.000 0.849 43 T CA 0.530 62.646 62.100 0.027 0.000 0.897 43 T CB -0.151 68.717 68.868 -0.001 0.000 1.251 43 T HN 0.798 nan 8.240 nan 0.000 0.564 44 K N 0.063 120.502 120.400 0.065 0.000 11.112 44 K HA -0.273 4.047 4.320 0.000 0.000 0.520 44 K C -0.733 175.979 176.600 0.186 0.000 0.409 44 K CA 1.991 58.348 56.287 0.117 0.000 1.888 44 K CB -1.071 31.501 32.500 0.120 0.000 0.791 44 K HN 0.303 nan 8.250 nan 0.000 1.246 45 F N 2.400 122.373 119.950 0.038 0.000 2.824 45 F HA 0.334 4.861 4.527 0.000 0.000 0.375 45 F C -0.729 175.105 175.800 0.057 0.000 1.190 45 F CA -0.873 57.155 58.000 0.046 0.000 1.180 45 F CB 1.031 40.054 39.000 0.037 0.000 1.477 45 F HN -0.031 nan 8.300 nan 0.000 0.542 46 K N 3.210 123.289 120.400 -0.535 0.000 2.237 46 K HA -0.116 4.204 4.320 0.000 0.000 0.249 46 K C 0.930 177.358 176.600 -0.286 0.000 1.351 46 K CA 0.692 56.758 56.287 -0.368 0.000 1.325 46 K CB 0.053 32.360 32.500 -0.322 0.000 0.752 46 K HN 0.745 nan 8.250 nan 0.000 0.510 47 A N 2.343 125.119 122.820 -0.073 0.000 2.030 47 A HA 0.163 4.483 4.320 0.000 0.000 0.215 47 A C 1.215 178.813 177.584 0.024 0.000 1.164 47 A CA 1.111 53.169 52.037 0.034 0.000 0.697 47 A CB 0.162 19.209 19.000 0.079 0.000 0.827 47 A HN 0.860 nan 8.150 nan 0.000 0.457 48 G N -0.749 108.052 108.800 0.001 0.000 2.167 48 G HA2 -0.159 3.801 3.960 0.000 0.000 0.194 48 G HA3 -0.159 3.801 3.960 0.000 0.000 0.194 48 G C -0.016 174.896 174.900 0.021 0.000 1.027 48 G CA 0.238 45.347 45.100 0.015 0.000 0.717 48 G HN 0.498 nan 8.290 nan 0.000 0.501 49 Q N -0.459 119.351 119.800 0.016 0.000 2.870 49 Q HA 0.609 4.949 4.340 0.000 0.000 0.193 49 Q C 1.180 177.187 176.000 0.011 0.000 1.148 49 Q CA 1.567 57.379 55.803 0.014 0.000 1.212 49 Q CB 0.357 29.102 28.738 0.011 0.000 1.290 49 Q HN 1.838 nan 8.270 nan 0.000 0.686 50 G N -2.644 106.159 108.800 0.004 0.000 2.359 50 G HA2 0.062 4.022 3.960 0.000 0.000 0.303 50 G HA3 0.062 4.022 3.960 0.000 0.000 0.303 50 G C -1.497 173.402 174.900 -0.002 0.000 1.293 50 G CA -0.683 44.416 45.100 -0.001 0.000 0.964 50 G HN 0.467 nan 8.290 nan 0.000 0.531 51 V N 1.293 121.204 119.914 -0.005 0.000 2.715 51 V HA 0.554 4.674 4.120 0.000 0.000 0.299 51 V C 1.458 177.553 176.094 0.001 0.000 1.054 51 V CA 1.598 63.895 62.300 -0.005 0.000 1.077 51 V CB 0.398 32.216 31.823 -0.008 0.000 0.972 51 V HN 2.724 nan 8.190 nan 0.000 0.484 52 G N 4.309 113.110 108.800 0.001 0.000 2.758 52 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 52 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 52 G C -0.426 174.477 174.900 0.005 0.000 1.389 52 G CA -0.238 44.864 45.100 0.003 0.000 0.845 52 G HN 1.303 nan 8.290 nan 0.000 0.572 53 M N 1.104 120.707 119.600 0.005 0.000 2.238 53 M HA 0.603 5.083 4.480 0.000 0.000 0.350 53 M C 0.887 177.192 176.300 0.008 0.000 1.321 53 M CA 1.067 56.370 55.300 0.005 0.000 1.097 53 M CB 0.857 33.459 32.600 0.003 0.000 1.713 53 M HN 1.976 nan 8.290 nan 0.000 0.455 54 G N 1.809 110.615 108.800 0.010 0.000 3.183 54 G HA2 0.481 4.441 3.960 0.000 0.000 0.140 54 G HA3 0.481 4.441 3.960 0.000 0.000 0.140 54 G C -1.084 173.827 174.900 0.018 0.000 1.209 54 G CA -0.892 44.217 45.100 0.015 0.000 1.438 54 G HN 0.745 nan 8.290 nan 0.000 0.700 55 R N 0.350 120.865 120.500 0.026 0.000 1.449 55 R HA -0.085 4.255 4.340 0.000 0.000 0.409 55 R C -1.100 175.230 176.300 0.051 0.000 1.293 55 R CA 0.575 56.695 56.100 0.034 0.000 1.031 55 R CB -0.975 29.344 30.300 0.032 0.000 3.144 55 R HN 0.729 nan 8.270 nan 0.000 0.495 56 D N 2.510 122.948 120.400 0.062 0.000 2.479 56 D HA -0.092 4.548 4.640 0.000 0.000 0.257 56 D C -0.072 176.323 176.300 0.157 0.000 1.230 56 D CA 0.430 54.486 54.000 0.094 0.000 0.912 56 D CB 0.252 41.092 40.800 0.067 0.000 1.130 56 D HN 0.459 nan 8.370 nan 0.000 0.515 57 H N 3.303 122.411 119.070 0.063 0.000 3.276 57 H HA 0.017 4.573 4.556 0.000 0.000 0.247 57 H C 0.333 175.723 175.328 0.103 0.000 0.991 57 H CA 0.403 56.498 56.048 0.078 0.000 1.431 57 H CB 0.488 30.287 29.762 0.062 0.000 1.548 57 H HN 0.381 nan 8.280 nan 0.000 0.513 58 T N 3.409 118.172 114.554 0.348 0.000 3.601 58 T HA 0.025 4.375 4.350 0.000 0.000 0.242 58 T C -0.317 174.611 174.700 0.379 0.000 0.958 58 T CA -0.299 61.982 62.100 0.300 0.000 1.120 58 T CB 0.302 69.313 68.868 0.238 0.000 1.154 58 T HN 0.405 nan 8.240 nan 0.000 0.375 59 L N 2.112 123.596 121.223 0.436 0.000 3.460 59 L HA -0.114 4.226 4.340 0.000 0.000 0.626 59 L C -0.821 176.214 176.870 0.273 0.000 1.036 59 L CA 0.711 55.741 54.840 0.316 0.000 1.167 59 L CB -1.300 40.864 42.059 0.175 0.000 1.331 59 L HN 0.540 nan 8.230 nan 0.000 0.754 60 F N 1.254 121.262 119.950 0.097 0.000 2.883 60 F HA 0.631 5.158 4.527 0.000 0.000 0.383 60 F C 0.764 176.483 175.800 -0.134 0.000 1.342 60 F CA -0.181 57.829 58.000 0.018 0.000 1.150 60 F CB 0.380 39.469 39.000 0.149 0.000 2.189 60 F HN 0.482 nan 8.300 nan 0.000 0.593 61 A N 2.612 125.180 122.820 -0.421 0.000 2.587 61 A HA 0.376 4.696 4.320 0.000 0.000 0.233 61 A C 0.134 177.664 177.584 -0.089 0.000 1.049 61 A CA 0.863 52.666 52.037 -0.391 0.000 0.754 61 A CB 0.504 19.236 19.000 -0.448 0.000 0.977 61 A HN 0.780 nan 8.150 nan 0.000 0.509 62 L N 0.543 121.748 121.223 -0.031 0.000 1.509 62 L HA 0.226 4.566 4.340 0.000 0.000 0.076 62 L C 0.687 177.569 176.870 0.020 0.000 1.566 62 L CA 1.185 56.040 54.840 0.025 0.000 1.065 62 L CB -0.473 41.644 42.059 0.097 0.000 2.100 62 L HN 0.786 nan 8.230 nan 0.000 0.434 63 S N -0.888 114.864 115.700 0.087 0.000 3.144 63 S HA 0.326 4.796 4.470 0.000 0.000 0.325 63 S C -1.250 173.432 174.600 0.137 0.000 1.161 63 S CA -0.465 57.783 58.200 0.081 0.000 0.920 63 S CB 1.806 65.042 63.200 0.059 0.000 1.340 63 S HN 0.361 nan 8.310 nan 0.000 0.681 64 D N -0.646 119.813 120.400 0.098 0.000 2.314 64 D HA 0.504 5.144 4.640 0.000 0.000 0.252 64 D C 0.990 177.350 176.300 0.099 0.000 1.295 64 D CA 1.095 55.155 54.000 0.100 0.000 0.995 64 D CB 0.189 41.027 40.800 0.063 0.000 1.125 64 D HN 0.529 nan 8.370 nan 0.000 0.537 65 G N -1.350 107.486 108.800 0.059 0.000 2.645 65 G HA2 0.138 4.098 3.960 0.000 0.000 0.210 65 G HA3 0.138 4.098 3.960 0.000 0.000 0.210 65 G C -0.892 174.013 174.900 0.007 0.000 1.304 65 G CA -0.102 45.009 45.100 0.019 0.000 0.556 65 G HN 0.571 nan 8.290 nan 0.000 1.003 66 K N -1.023 119.382 120.400 0.008 0.000 7.179 66 K HA 0.055 4.375 4.320 0.000 0.000 0.702 66 K C -1.260 175.339 176.600 -0.003 0.000 2.556 66 K CA 0.390 56.682 56.287 0.008 0.000 1.884 66 K CB -1.011 31.496 32.500 0.011 0.000 2.172 66 K HN 0.862 nan 8.250 nan 0.000 0.261 67 V N 2.630 122.546 119.914 0.003 0.000 3.236 67 V HA 0.537 4.657 4.120 0.000 0.000 0.287 67 V C 0.383 176.488 176.094 0.018 0.000 1.491 67 V CA -0.181 62.117 62.300 -0.003 0.000 1.037 67 V CB 2.001 33.815 31.823 -0.015 0.000 1.160 67 V HN 1.336 nan 8.190 nan 0.000 0.453 68 V N 2.465 122.381 119.914 0.002 0.000 1.069 68 V HA -0.297 3.823 4.120 0.000 0.000 0.108 68 V C 0.432 176.610 176.094 0.140 0.000 1.024 68 V CA 2.002 64.320 62.300 0.031 0.000 2.836 68 V CB -1.615 30.231 31.823 0.038 0.000 0.615 68 V HN 1.653 nan 8.190 nan 0.000 0.190 69 F N -1.706 118.219 119.950 -0.041 0.000 3.064 69 F HA 0.638 5.165 4.527 0.000 0.000 0.353 69 F C 1.514 177.302 175.800 -0.020 0.000 1.393 69 F CA -0.772 57.210 58.000 -0.030 0.000 1.080 69 F CB 1.289 40.270 39.000 -0.031 0.000 1.619 69 F HN 0.448 nan 8.300 nan 0.000 0.465 70 I N 1.160 121.472 120.570 -0.430 0.000 3.291 70 I HA -0.175 3.995 4.170 0.000 0.000 0.279 70 I C 1.878 177.881 176.117 -0.191 0.000 1.294 70 I CA 0.233 61.297 61.300 -0.392 0.000 1.428 70 I CB -0.804 36.816 38.000 -0.633 0.000 1.070 70 I HN 0.505 nan 8.210 nan 0.000 0.478 71 N N 2.019 120.672 118.700 -0.079 0.000 1.997 71 N HA -0.190 4.550 4.740 0.000 0.000 0.198 71 N C 1.555 177.063 175.510 -0.003 0.000 1.070 71 N CA 1.685 54.732 53.050 -0.004 0.000 0.864 71 N CB 0.197 38.728 38.487 0.074 0.000 1.066 71 N HN 0.163 nan 8.380 nan 0.000 0.425 72 K N -0.292 120.120 120.400 0.020 0.000 3.134 72 K HA 0.351 4.671 4.320 0.000 0.000 0.164 72 K C 0.525 177.129 176.600 0.006 0.000 1.133 72 K CA 0.399 56.696 56.287 0.017 0.000 1.402 72 K CB -0.809 31.712 32.500 0.034 0.000 1.945 72 K HN 0.436 nan 8.250 nan 0.000 0.482 73 G N 0.686 109.493 108.800 0.012 0.000 2.702 73 G HA2 0.372 4.332 3.960 0.000 0.000 0.296 73 G HA3 0.372 4.332 3.960 0.000 0.000 0.296 73 G C -0.647 174.256 174.900 0.005 0.000 1.463 73 G CA -0.582 44.522 45.100 0.006 0.000 0.890 73 G HN 0.149 nan 8.290 nan 0.000 0.534 74 K N 0.429 120.831 120.400 0.004 0.000 2.916 74 K HA 0.832 5.152 4.320 0.000 0.000 0.183 74 K C 1.391 177.983 176.600 -0.014 0.000 1.138 74 K CA 0.743 57.028 56.287 -0.005 0.000 1.346 74 K CB -0.301 32.204 32.500 0.007 0.000 1.866 74 K HN 1.116 nan 8.250 nan 0.000 0.503 75 G N -2.314 106.488 108.800 0.002 0.000 3.645 75 G HA2 0.332 4.292 3.960 0.000 0.000 0.122 75 G HA3 0.332 4.292 3.960 0.000 0.000 0.122 75 G C -0.023 174.931 174.900 0.090 0.000 1.252 75 G CA 0.732 45.848 45.100 0.027 0.000 1.225 75 G HN 1.123 nan 8.290 nan 0.000 0.541 76 A N 0.071 122.967 122.820 0.126 0.000 2.861 76 A HA -0.197 4.123 4.320 0.000 0.000 0.261 76 A C 0.955 178.662 177.584 0.205 0.000 1.351 76 A CA 2.058 54.194 52.037 0.164 0.000 0.904 76 A CB -2.375 16.689 19.000 0.108 0.000 1.076 76 A HN 1.590 nan 8.150 nan 0.000 0.729 77 R N -1.564 119.096 120.500 0.266 0.000 2.537 77 R HA 0.480 4.820 4.340 0.000 0.000 0.280 77 R C 0.714 177.140 176.300 0.211 0.000 1.058 77 R CA 0.137 56.381 56.100 0.240 0.000 1.057 77 R CB 0.114 30.559 30.300 0.242 0.000 0.973 77 R HN 0.460 nan 8.270 nan 0.000 0.438 78 F N 2.784 122.752 119.950 0.031 0.000 2.161 78 F HA -0.082 4.445 4.527 0.000 0.000 0.300 78 F C 1.198 176.953 175.800 -0.075 0.000 1.089 78 F CA 0.852 58.844 58.000 -0.013 0.000 1.282 78 F CB 0.273 39.265 39.000 -0.012 0.000 1.010 78 F HN 0.557 nan 8.300 nan 0.000 0.485 79 I N 1.040 121.675 120.570 0.109 0.000 2.578 79 I HA -0.102 4.068 4.170 0.000 0.000 0.286 79 I C 1.364 177.356 176.117 -0.210 0.000 1.126 79 I CA 0.440 61.733 61.300 -0.011 0.000 1.380 79 I CB 0.501 38.556 38.000 0.092 0.000 1.408 79 I HN 0.195 nan 8.210 nan 0.000 0.532 80 S N 6.607 122.146 115.700 -0.269 0.000 2.436 80 S HA -0.127 4.343 4.470 0.000 0.000 0.215 80 S C 1.441 175.886 174.600 -0.259 0.000 1.047 80 S CA 2.282 60.268 58.200 -0.356 0.000 1.086 80 S CB 0.110 63.125 63.200 -0.309 0.000 1.072 80 S HN 0.821 nan 8.310 nan 0.000 0.411 81 I N -2.645 117.820 120.570 -0.175 0.000 5.473 81 I HA 0.242 4.412 4.170 0.000 0.000 0.357 81 I C 0.984 177.068 176.117 -0.054 0.000 1.098 81 I CA 0.507 61.752 61.300 -0.092 0.000 1.647 81 I CB 0.039 37.963 38.000 -0.128 0.000 2.069 81 I HN 0.467 nan 8.210 nan 0.000 0.703 82 E N 0.695 120.848 120.200 -0.079 0.000 2.629 82 E HA 0.355 4.705 4.350 0.000 0.000 0.196 82 E C 0.582 177.148 176.600 -0.056 0.000 0.977 82 E CA 0.508 56.879 56.400 -0.049 0.000 1.663 82 E CB 0.771 30.443 29.700 -0.047 0.000 2.258 82 E HN 0.326 nan 8.360 nan 0.000 1.079 83 A N 0.598 123.359 122.820 -0.097 0.000 2.425 83 A HA 0.590 4.910 4.320 0.000 0.000 0.242 83 A C 0.653 178.195 177.584 -0.070 0.000 1.077 83 A CA 0.852 52.830 52.037 -0.098 0.000 0.781 83 A CB 0.749 19.657 19.000 -0.153 0.000 1.020 83 A HN 0.409 nan 8.150 nan 0.000 0.494 84 A N 0.009 122.805 122.820 -0.040 0.000 2.018 84 A HA 0.100 4.420 4.320 0.000 0.000 0.165 84 A C 1.521 179.124 177.584 0.033 0.000 1.969 84 A CA 0.891 52.942 52.037 0.024 0.000 1.528 84 A CB -0.891 18.161 19.000 0.086 0.000 1.630 84 A HN 0.808 nan 8.150 nan 0.000 0.325 85 Q N 0.505 120.307 119.800 0.004 0.000 1.889 85 Q HA 0.031 4.371 4.340 0.000 0.000 0.211 85 Q C -0.290 175.703 176.000 -0.012 0.000 0.988 85 Q CA 2.185 57.991 55.803 0.005 0.000 0.861 85 Q CB 0.116 28.850 28.738 -0.007 0.000 0.922 85 Q HN 0.466 nan 8.270 nan 0.000 0.425 86 T N 0.489 115.022 114.554 -0.035 0.000 3.193 86 T HA 0.336 4.686 4.350 0.000 0.000 0.332 86 T C -1.563 173.100 174.700 -0.062 0.000 1.208 86 T CA -0.197 61.876 62.100 -0.046 0.000 1.080 86 T CB 1.887 70.738 68.868 -0.029 0.000 1.180 86 T HN 0.586 nan 8.240 nan 0.000 0.469 87 E N 0.000 120.154 120.200 -0.077 0.000 2.725 87 E HA 0.000 4.350 4.350 0.000 0.000 0.291 87 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 87 E CB 0.000 29.664 29.700 -0.059 0.000 0.812 87 E HN 0.000 nan 8.360 nan 0.000 0.440