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 2hgr_1_U DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSGKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 16 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.302 177.300 0.003 0.000 0.000 16 P CA 0.000 63.102 63.100 0.004 0.000 0.000 16 P CB 0.000 31.703 31.700 0.005 0.000 0.000 17 S N 1.105 116.807 115.700 0.003 0.000 3.072 17 S HA 0.331 4.801 4.470 -0.000 0.000 0.306 17 S C -0.278 174.323 174.600 0.002 0.000 1.207 17 S CA -0.453 57.748 58.200 0.002 0.000 1.008 17 S CB -0.803 62.399 63.200 0.003 0.000 1.390 17 S HN 0.260 nan 8.310 nan 0.000 0.523 18 R N 3.471 123.971 120.500 0.001 0.000 2.352 18 R HA 0.353 4.693 4.340 -0.000 0.000 0.304 18 R C -0.245 176.054 176.300 -0.003 0.000 1.104 18 R CA -0.392 55.708 56.100 -0.000 0.000 0.991 18 R CB 1.017 31.318 30.300 0.001 0.000 1.140 18 R HN 0.604 nan 8.270 nan 0.000 0.540 19 K N 0.226 120.622 120.400 -0.005 0.000 2.614 19 K HA 0.231 4.551 4.320 -0.000 0.000 0.198 19 K C 0.347 176.940 176.600 -0.012 0.000 1.338 19 K CA 0.200 56.483 56.287 -0.008 0.000 1.066 19 K CB 1.687 34.183 32.500 -0.006 0.000 1.119 19 K HN 0.442 nan 8.250 nan 0.000 0.609 20 A N 0.915 123.727 122.820 -0.014 0.000 1.803 20 A HA 0.322 4.642 4.320 -0.000 0.000 0.202 20 A C -0.005 177.564 177.584 -0.026 0.000 1.802 20 A CA 0.543 52.567 52.037 -0.022 0.000 1.096 20 A CB 0.205 19.191 19.000 -0.023 0.000 1.046 20 A HN 0.061 nan 8.150 nan 0.000 0.568 21 K N -1.350 119.039 120.400 -0.020 0.000 1.135 21 K HA -0.173 4.147 4.320 -0.000 0.000 0.764 21 K C -0.060 176.517 176.600 -0.038 0.000 1.864 21 K CA 1.975 58.252 56.287 -0.017 0.000 1.361 21 K CB -0.836 31.657 32.500 -0.010 0.000 2.469 21 K HN 1.577 nan 8.250 nan 0.000 0.418 22 V N -2.308 117.586 119.914 -0.033 0.000 4.210 22 V HA 0.262 4.382 4.120 -0.000 0.000 0.481 22 V C 1.213 177.280 176.094 -0.045 0.000 1.776 22 V CA 0.441 62.697 62.300 -0.074 0.000 1.990 22 V CB 0.340 32.064 31.823 -0.164 0.000 1.062 22 V HN 0.745 nan 8.190 nan 0.000 0.513 23 K N 1.726 122.125 120.400 -0.002 0.000 2.228 23 K HA 0.238 4.558 4.320 -0.000 0.000 0.202 23 K C 1.900 178.495 176.600 -0.007 0.000 1.051 23 K CA 1.398 57.696 56.287 0.019 0.000 0.960 23 K CB 0.092 32.611 32.500 0.032 0.000 0.743 23 K HN 0.637 nan 8.250 nan 0.000 0.458 24 A N 0.447 123.255 122.820 -0.019 0.000 2.206 24 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 24 A C 1.761 179.320 177.584 -0.043 0.000 1.158 24 A CA 1.189 53.213 52.037 -0.023 0.000 0.761 24 A CB -0.445 18.544 19.000 -0.018 0.000 0.801 24 A HN 0.369 nan 8.150 nan 0.000 0.473 25 T N -0.575 113.932 114.554 -0.078 0.000 2.674 25 T HA 0.014 4.364 4.350 -0.000 0.000 0.265 25 T C 0.488 175.135 174.700 -0.087 0.000 1.039 25 T CA 1.165 63.204 62.100 -0.102 0.000 1.150 25 T CB -0.209 68.555 68.868 -0.174 0.000 0.864 25 T HN 0.288 nan 8.240 nan 0.000 0.427 26 L N 1.202 122.364 121.223 -0.101 0.000 2.356 26 L HA 0.713 5.053 4.340 -0.000 0.000 0.277 26 L C 0.573 177.450 176.870 0.012 0.000 0.996 26 L CA -0.687 54.124 54.840 -0.049 0.000 0.822 26 L CB 1.157 43.171 42.059 -0.075 0.000 1.256 26 L HN 0.168 nan 8.230 nan 0.000 0.413 27 G N 2.628 111.455 108.800 0.046 0.000 2.597 27 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.194 27 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.194 27 G C -0.188 174.788 174.900 0.127 0.000 1.625 27 G CA -0.296 44.844 45.100 0.067 0.000 1.050 27 G HN 0.791 nan 8.290 nan 0.000 0.531 28 E N 0.088 120.351 120.200 0.106 0.000 3.490 28 E HA -0.165 4.185 4.350 -0.000 0.000 0.232 28 E C -1.499 175.219 176.600 0.196 0.000 0.943 28 E CA 0.267 56.734 56.400 0.113 0.000 0.933 28 E CB -0.499 29.239 29.700 0.063 0.000 0.890 28 E HN 0.110 nan 8.360 nan 0.000 0.576 29 F N 4.217 124.178 119.950 0.019 0.000 2.477 29 F HA 0.226 4.753 4.527 -0.000 0.000 0.335 29 F C -0.489 175.312 175.800 0.002 0.000 1.130 29 F CA -1.484 56.530 58.000 0.023 0.000 0.948 29 F CB 1.444 40.478 39.000 0.058 0.000 1.154 29 F HN 0.296 nan 8.300 nan 0.000 0.439 30 D N 5.243 125.316 120.400 -0.546 0.000 2.347 30 D HA 0.248 4.888 4.640 -0.000 0.000 0.235 30 D C 0.203 176.144 176.300 -0.598 0.000 1.149 30 D CA -0.192 53.557 54.000 -0.419 0.000 0.850 30 D CB 0.857 41.461 40.800 -0.327 0.000 1.061 30 D HN 0.458 nan 8.370 nan 0.000 0.487 31 L N 3.700 124.741 121.223 -0.305 0.000 2.675 31 L HA 0.156 4.496 4.340 -0.000 0.000 0.239 31 L C 1.053 177.800 176.870 -0.206 0.000 1.151 31 L CA 0.408 55.118 54.840 -0.217 0.000 0.905 31 L CB -0.552 41.475 42.059 -0.052 0.000 1.057 31 L HN 0.303 nan 8.230 nan 0.000 0.435 32 R N 0.225 120.575 120.500 -0.251 0.000 4.017 32 R HA 0.286 4.626 4.340 -0.000 0.000 0.272 32 R C -0.382 175.728 176.300 -0.318 0.000 1.516 32 R CA 0.041 56.013 56.100 -0.214 0.000 1.519 32 R CB 0.142 30.349 30.300 -0.156 0.000 1.422 32 R HN 0.222 nan 8.270 nan 0.000 0.719 33 D N -0.795 119.359 120.400 -0.409 0.000 4.389 33 D HA 0.144 4.784 4.640 -0.000 0.000 0.260 33 D C -0.015 175.761 176.300 -0.875 0.000 1.677 33 D CA 0.234 53.781 54.000 -0.755 0.000 1.046 33 D CB 0.323 40.804 40.800 -0.532 0.000 1.482 33 D HN 0.046 nan 8.370 nan 0.000 0.644 34 Y N -2.365 117.922 120.300 -0.021 0.000 2.893 34 Y HA 0.211 4.761 4.550 -0.000 0.000 0.345 34 Y C 1.153 177.070 175.900 0.028 0.000 0.884 34 Y CA -0.093 58.013 58.100 0.010 0.000 0.865 34 Y CB -0.906 37.556 38.460 0.004 0.000 1.322 34 Y HN 0.166 nan 8.280 nan 0.000 0.521 35 R N 2.050 122.797 120.500 0.411 0.000 2.357 35 R HA 0.030 4.370 4.340 -0.000 0.000 0.202 35 R C 0.436 176.816 176.300 0.134 0.000 1.047 35 R CA 0.559 56.824 56.100 0.275 0.000 1.034 35 R CB -0.304 30.171 30.300 0.292 0.000 0.875 35 R HN 0.266 nan 8.270 nan 0.000 0.473 36 N N 1.659 120.427 118.700 0.113 0.000 2.744 36 N HA -0.038 4.702 4.740 -0.000 0.000 0.290 36 N C 1.011 176.619 175.510 0.162 0.000 1.206 36 N CA 0.017 53.150 53.050 0.140 0.000 1.119 36 N CB 0.435 39.045 38.487 0.206 0.000 1.449 36 N HN -0.081 nan 8.380 nan 0.000 0.514 37 V N 2.428 122.412 119.914 0.116 0.000 2.215 37 V HA -0.342 3.778 4.120 -0.000 0.000 0.249 37 V C 2.516 178.665 176.094 0.091 0.000 1.054 37 V CA 2.267 64.622 62.300 0.092 0.000 1.012 37 V CB -0.669 31.190 31.823 0.061 0.000 0.639 37 V HN 0.665 nan 8.190 nan 0.000 0.448 38 E N 0.388 120.633 120.200 0.075 0.000 2.233 38 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 38 E C 1.957 178.576 176.600 0.033 0.000 1.004 38 E CA 2.179 58.608 56.400 0.048 0.000 0.819 38 E CB -0.586 29.140 29.700 0.044 0.000 0.738 38 E HN 0.525 nan 8.360 nan 0.000 0.478 39 V N 0.991 120.968 119.914 0.104 0.000 2.908 39 V HA -0.012 4.108 4.120 -0.000 0.000 0.240 39 V C 2.543 178.738 176.094 0.168 0.000 1.117 39 V CA 0.343 62.673 62.300 0.049 0.000 1.133 39 V CB -0.204 31.713 31.823 0.157 0.000 0.857 39 V HN 0.118 nan 8.190 nan 0.000 0.478 40 L N 0.135 121.578 121.223 0.367 0.000 2.042 40 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 40 L C 2.283 179.345 176.870 0.320 0.000 1.076 40 L CA 1.769 56.905 54.840 0.493 0.000 0.749 40 L CB -0.860 41.388 42.059 0.315 0.000 0.893 40 L HN 0.312 nan 8.230 nan 0.000 0.432 41 K N 0.188 120.664 120.400 0.126 0.000 2.589 41 K HA -0.144 4.176 4.320 -0.000 0.000 0.195 41 K C 1.803 178.348 176.600 -0.091 0.000 1.040 41 K CA 0.753 57.060 56.287 0.033 0.000 0.950 41 K CB -0.090 32.415 32.500 0.008 0.000 0.781 41 K HN 0.340 nan 8.250 nan 0.000 0.486 42 R N -0.740 119.582 120.500 -0.297 0.000 2.317 42 R HA 0.051 4.391 4.340 -0.000 0.000 0.208 42 R C 0.433 176.210 176.300 -0.871 0.000 0.914 42 R CA 0.415 56.115 56.100 -0.666 0.000 1.060 42 R CB 0.354 30.092 30.300 -0.937 0.000 1.015 42 R HN 0.166 nan 8.270 nan 0.000 0.498 43 F N -0.916 119.016 119.950 -0.029 0.000 2.798 43 F HA 0.148 4.675 4.527 0.000 0.000 0.328 43 F C 1.342 177.145 175.800 0.006 0.000 1.098 43 F CA -0.854 57.137 58.000 -0.015 0.000 1.172 43 F CB -0.323 38.671 39.000 -0.010 0.000 1.072 43 F HN -0.147 nan 8.300 nan 0.000 0.555 44 L N 0.634 121.953 121.223 0.159 0.000 1.863 44 L HA 0.262 4.602 4.340 -0.000 0.000 0.225 44 L C 1.295 178.207 176.870 0.070 0.000 1.098 44 L CA 1.625 56.534 54.840 0.115 0.000 0.814 44 L CB -1.046 41.060 42.059 0.079 0.000 0.888 44 L HN 0.254 nan 8.230 nan 0.000 0.431 45 S N -3.036 112.684 115.700 0.032 0.000 5.237 45 S HA -0.094 4.376 4.470 -0.000 0.000 0.207 45 S C 0.646 175.255 174.600 0.015 0.000 1.592 45 S CA 0.025 58.234 58.200 0.015 0.000 2.928 45 S CB -0.969 62.247 63.200 0.026 0.000 0.871 45 S HN 0.648 nan 8.310 nan 0.000 0.432 46 E N 1.165 121.378 120.200 0.022 0.000 2.907 46 E HA 0.397 4.747 4.350 -0.000 0.000 0.197 46 E C 0.951 177.572 176.600 0.034 0.000 1.150 46 E CA 0.625 57.037 56.400 0.021 0.000 1.134 46 E CB -0.785 28.924 29.700 0.015 0.000 2.214 46 E HN 0.560 nan 8.360 nan 0.000 0.541 47 T N 1.777 116.353 114.554 0.036 0.000 3.658 47 T HA 0.191 4.541 4.350 -0.000 0.000 0.250 47 T C 0.587 175.324 174.700 0.061 0.000 1.060 47 T CA 0.524 62.652 62.100 0.047 0.000 0.962 47 T CB -1.247 67.643 68.868 0.037 0.000 1.075 47 T HN 0.477 nan 8.240 nan 0.000 0.610 48 G N 2.377 111.215 108.800 0.063 0.000 2.629 48 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.334 48 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.334 48 G C 0.653 175.607 174.900 0.089 0.000 0.208 48 G CA 0.169 45.316 45.100 0.078 0.000 1.166 48 G HN 0.367 nan 8.290 nan 0.000 0.475 49 K N 1.316 121.759 120.400 0.071 0.000 2.028 49 K HA 0.474 4.794 4.320 -0.000 0.000 0.211 49 K C 1.361 178.008 176.600 0.079 0.000 1.034 49 K CA 0.585 56.910 56.287 0.064 0.000 0.999 49 K CB 0.270 32.799 32.500 0.048 0.000 1.060 49 K HN 0.432 nan 8.250 nan 0.000 0.451 50 I N 0.925 121.540 120.570 0.075 0.000 2.605 50 I HA -0.002 4.168 4.170 -0.000 0.000 0.252 50 I C -1.431 174.736 176.117 0.083 0.000 1.500 50 I CA -0.565 60.788 61.300 0.088 0.000 0.967 50 I CB 0.650 38.689 38.000 0.065 0.000 1.465 50 I HN 0.103 nan 8.210 nan 0.000 0.495 51 L N 6.358 127.642 121.223 0.101 0.000 3.174 51 L HA -0.138 4.202 4.340 -0.000 0.000 0.362 51 L C -1.630 175.285 176.870 0.075 0.000 1.188 51 L CA 0.922 55.815 54.840 0.089 0.000 0.810 51 L CB -0.465 41.666 42.059 0.120 0.000 1.129 51 L HN 0.298 nan 8.230 nan 0.000 0.615 52 P HA 0.141 nan 4.420 nan 0.000 0.279 52 P C 0.443 177.769 177.300 0.043 0.000 1.282 52 P CA -0.510 62.614 63.100 0.040 0.000 0.788 52 P CB 0.582 32.299 31.700 0.028 0.000 1.139 53 R N 0.190 120.709 120.500 0.032 0.000 2.103 53 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 53 R C 2.061 178.380 176.300 0.033 0.000 1.142 53 R CA 1.496 57.615 56.100 0.032 0.000 0.960 53 R CB -1.071 29.242 30.300 0.022 0.000 0.858 53 R HN 0.453 nan 8.270 nan 0.000 0.439 54 R N 0.709 121.224 120.500 0.026 0.000 2.502 54 R HA -0.178 4.162 4.340 -0.000 0.000 0.250 54 R C 1.262 177.576 176.300 0.023 0.000 1.220 54 R CA 1.524 57.637 56.100 0.021 0.000 1.104 54 R CB -0.035 30.276 30.300 0.019 0.000 0.828 54 R HN 0.065 nan 8.270 nan 0.000 0.506 55 R N -3.171 117.349 120.500 0.033 0.000 3.246 55 R HA 0.093 4.433 4.340 -0.000 0.000 0.144 55 R C 1.450 177.779 176.300 0.050 0.000 0.772 55 R CA 1.345 57.464 56.100 0.032 0.000 1.364 55 R CB -0.334 29.986 30.300 0.032 0.000 1.665 55 R HN 0.401 nan 8.270 nan 0.000 0.520 56 T N -1.029 113.576 114.554 0.085 0.000 3.148 56 T HA 0.116 4.466 4.350 -0.000 0.000 0.253 56 T C 1.075 175.832 174.700 0.095 0.000 1.134 56 T CA 0.526 62.709 62.100 0.138 0.000 1.051 56 T CB -0.185 68.808 68.868 0.208 0.000 0.959 56 T HN 0.399 nan 8.240 nan 0.000 0.525 57 G N 1.868 110.703 108.800 0.057 0.000 2.130 57 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.234 57 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.234 57 G C -0.366 174.559 174.900 0.043 0.000 0.562 57 G CA 0.167 45.292 45.100 0.041 0.000 1.039 57 G HN 0.693 nan 8.290 nan 0.000 0.378 58 L N 2.051 123.295 121.223 0.034 0.000 2.504 58 L HA 0.306 4.646 4.340 -0.000 0.000 0.265 58 L C 0.984 177.863 176.870 0.015 0.000 0.975 58 L CA -0.736 54.120 54.840 0.026 0.000 0.864 58 L CB 1.646 43.715 42.059 0.016 0.000 1.212 58 L HN 0.622 nan 8.230 nan 0.000 0.416 59 S N 1.072 116.781 115.700 0.016 0.000 2.511 59 S HA -0.110 4.360 4.470 -0.000 0.000 0.279 59 S C 1.516 176.119 174.600 0.006 0.000 1.330 59 S CA 0.297 58.504 58.200 0.011 0.000 1.017 59 S CB 0.353 63.560 63.200 0.012 0.000 0.800 59 S HN 0.840 nan 8.310 nan 0.000 0.498 60 G N 1.599 110.402 108.800 0.005 0.000 2.631 60 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.219 60 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.219 60 G C 1.318 176.218 174.900 -0.000 0.000 1.214 60 G CA 1.507 46.608 45.100 0.002 0.000 0.785 60 G HN 0.742 nan 8.290 nan 0.000 0.596 61 K N 0.215 120.615 120.400 0.000 0.000 2.107 61 K HA -0.129 4.191 4.320 -0.000 0.000 0.211 61 K C 2.457 179.054 176.600 -0.005 0.000 1.049 61 K CA 1.678 57.964 56.287 -0.002 0.000 0.927 61 K CB -0.325 32.175 32.500 0.000 0.000 0.714 61 K HN 0.326 nan 8.250 nan 0.000 0.452 62 E N 0.143 120.342 120.200 -0.002 0.000 2.000 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.199 62 E C 2.084 178.670 176.600 -0.023 0.000 1.011 62 E CA 1.483 57.879 56.400 -0.007 0.000 0.836 62 E CB -0.438 29.263 29.700 0.003 0.000 0.778 62 E HN 0.194 nan 8.360 nan 0.000 0.462 63 Q N 0.266 120.054 119.800 -0.020 0.000 2.173 63 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 63 Q C 2.093 178.078 176.000 -0.026 0.000 0.989 63 Q CA 1.849 57.635 55.803 -0.028 0.000 0.872 63 Q CB -0.054 28.677 28.738 -0.013 0.000 0.909 63 Q HN 0.181 nan 8.270 nan 0.000 0.420 64 R N -0.093 120.398 120.500 -0.016 0.000 2.070 64 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 64 R C 2.404 178.695 176.300 -0.015 0.000 1.137 64 R CA 1.847 57.940 56.100 -0.012 0.000 0.945 64 R CB -0.881 29.414 30.300 -0.007 0.000 0.845 64 R HN 0.476 nan 8.270 nan 0.000 0.430 65 I N 0.599 121.158 120.570 -0.018 0.000 2.353 65 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 65 I C 2.393 178.492 176.117 -0.030 0.000 1.119 65 I CA 0.955 62.243 61.300 -0.020 0.000 1.417 65 I CB -0.859 37.128 38.000 -0.021 0.000 1.078 65 I HN 0.004 nan 8.210 nan 0.000 0.421 66 L N 2.364 123.557 121.223 -0.050 0.000 1.990 66 L HA -0.069 4.271 4.340 -0.000 0.000 0.213 66 L C 2.768 179.590 176.870 -0.079 0.000 1.072 66 L CA 2.222 57.005 54.840 -0.094 0.000 0.755 66 L CB -1.884 40.075 42.059 -0.167 0.000 0.889 66 L HN 0.202 nan 8.230 nan 0.000 0.432 67 A N 0.507 123.292 122.820 -0.059 0.000 1.837 67 A HA -0.304 4.016 4.320 -0.000 0.000 0.216 67 A C 2.331 179.914 177.584 -0.002 0.000 1.210 67 A CA 2.771 54.791 52.037 -0.027 0.000 0.632 67 A CB -1.071 17.920 19.000 -0.016 0.000 0.843 67 A HN 0.600 nan 8.150 nan 0.000 0.448 68 K N -0.766 119.635 120.400 0.002 0.000 2.097 68 K HA -0.252 4.068 4.320 -0.000 0.000 0.223 68 K C 1.821 178.443 176.600 0.036 0.000 1.049 68 K CA 3.117 59.414 56.287 0.017 0.000 0.956 68 K CB -1.429 31.079 32.500 0.013 0.000 0.746 68 K HN 0.498 nan 8.250 nan 0.000 0.461 69 T N 1.079 115.653 114.554 0.033 0.000 2.701 69 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 69 T C 1.918 176.666 174.700 0.079 0.000 1.040 69 T CA 1.750 63.893 62.100 0.071 0.000 1.147 69 T CB -0.392 68.512 68.868 0.060 0.000 0.865 69 T HN 0.306 nan 8.240 nan 0.000 0.426 70 I N 1.203 121.804 120.570 0.050 0.000 2.161 70 I HA -0.395 3.775 4.170 -0.000 0.000 0.246 70 I C 2.467 178.642 176.117 0.096 0.000 1.048 70 I CA 1.724 63.066 61.300 0.070 0.000 1.314 70 I CB -0.539 37.488 38.000 0.046 0.000 1.014 70 I HN 0.274 nan 8.210 nan 0.000 0.418 71 K N 0.724 121.172 120.400 0.080 0.000 1.963 71 K HA -0.148 4.172 4.320 -0.000 0.000 0.216 71 K C 2.142 178.796 176.600 0.090 0.000 1.045 71 K CA 1.607 57.947 56.287 0.088 0.000 0.954 71 K CB -0.332 32.202 32.500 0.057 0.000 0.732 71 K HN 0.228 nan 8.250 nan 0.000 0.442 72 R N 0.648 121.192 120.500 0.074 0.000 2.196 72 R HA -0.273 4.067 4.340 -0.000 0.000 0.259 72 R C 2.374 178.696 176.300 0.038 0.000 1.154 72 R CA 1.686 57.818 56.100 0.054 0.000 0.976 72 R CB -0.774 29.575 30.300 0.081 0.000 0.888 72 R HN 0.311 nan 8.270 nan 0.000 0.453 73 A N 1.402 124.272 122.820 0.084 0.000 1.835 73 A HA -0.193 4.127 4.320 -0.000 0.000 0.215 73 A C 2.175 179.786 177.584 0.045 0.000 1.199 73 A CA 1.638 53.722 52.037 0.080 0.000 0.615 73 A CB -0.437 18.639 19.000 0.127 0.000 0.838 73 A HN 0.196 nan 8.150 nan 0.000 0.444 74 R N 0.026 120.578 120.500 0.087 0.000 2.139 74 R HA -0.093 4.247 4.340 -0.000 0.000 0.243 74 R C 1.830 178.186 176.300 0.092 0.000 1.145 74 R CA 1.455 57.602 56.100 0.077 0.000 0.976 74 R CB -0.785 29.767 30.300 0.421 0.000 0.866 74 R HN 0.677 nan 8.270 nan 0.000 0.449 75 I N 0.092 120.728 120.570 0.110 0.000 2.043 75 I HA -0.374 3.796 4.170 -0.000 0.000 0.231 75 I C 2.109 178.239 176.117 0.021 0.000 1.024 75 I CA 1.417 62.763 61.300 0.077 0.000 1.309 75 I CB -0.570 37.446 38.000 0.028 0.000 1.030 75 I HN 0.107 nan 8.210 nan 0.000 0.389 76 L N -0.006 121.200 121.223 -0.029 0.000 1.997 76 L HA -0.171 4.169 4.340 -0.000 0.000 0.216 76 L C 1.217 178.058 176.870 -0.048 0.000 1.074 76 L CA 2.271 57.077 54.840 -0.057 0.000 0.763 76 L CB -1.860 40.132 42.059 -0.112 0.000 0.890 76 L HN 0.759 nan 8.230 nan 0.000 0.434 77 G N -2.566 106.198 108.800 -0.060 0.000 2.278 77 G HA2 0.035 3.995 3.960 -0.000 0.000 0.265 77 G HA3 0.035 3.995 3.960 -0.000 0.000 0.265 77 G C -0.504 174.344 174.900 -0.088 0.000 1.329 77 G CA -0.485 44.553 45.100 -0.103 0.000 1.017 77 G HN 0.155 nan 8.290 nan 0.000 0.472 78 L N -0.831 120.334 121.223 -0.097 0.000 3.468 78 L HA 0.041 4.381 4.340 -0.000 0.000 0.537 78 L C -0.348 176.489 176.870 -0.054 0.000 1.321 78 L CA 0.745 55.550 54.840 -0.057 0.000 0.899 78 L CB -2.427 39.621 42.059 -0.019 0.000 1.635 78 L HN 2.200 nan 8.230 nan 0.000 0.856 79 L N -3.126 118.030 121.223 -0.112 0.000 5.519 79 L HA 0.159 4.499 4.340 -0.000 0.000 0.238 79 L C -1.269 175.446 176.870 -0.257 0.000 1.203 79 L CA -0.657 54.123 54.840 -0.100 0.000 0.939 79 L CB -1.069 40.979 42.059 -0.018 0.000 1.577 79 L HN -0.029 nan 8.230 nan 0.000 0.387 80 P HA -0.221 nan 4.420 nan 0.000 0.220 80 P C 0.717 177.890 177.300 -0.212 0.000 1.142 80 P CA 1.339 64.266 63.100 -0.289 0.000 0.801 80 P CB -0.309 31.341 31.700 -0.084 0.000 0.764 81 F N -1.410 118.558 119.950 0.030 0.000 1.988 81 F HA -0.130 4.397 4.527 0.000 0.000 0.171 81 F C 0.132 175.945 175.800 0.022 0.000 1.000 81 F CA 0.340 58.357 58.000 0.028 0.000 0.710 81 F CB -3.171 35.844 39.000 0.024 0.000 0.904 81 F HN 0.176 nan 8.300 nan 0.000 0.754 82 T N 1.041 115.746 114.554 0.252 0.000 0.915 82 T HA -0.006 4.344 4.350 -0.000 0.000 0.734 82 T C -0.713 174.075 174.700 0.147 0.000 0.985 82 T CA 1.113 63.306 62.100 0.156 0.000 3.878 82 T CB -0.448 68.486 68.868 0.109 0.000 2.195 82 T HN 1.206 nan 8.240 nan 0.000 0.387 83 E N 3.662 123.917 120.200 0.091 0.000 2.293 83 E HA 0.512 4.862 4.350 -0.000 0.000 0.270 83 E C -0.524 176.103 176.600 0.045 0.000 0.879 83 E CA -1.034 55.405 56.400 0.065 0.000 0.756 83 E CB 1.065 30.791 29.700 0.044 0.000 1.208 83 E HN 0.550 nan 8.360 nan 0.000 0.428 84 K N 1.622 122.045 120.400 0.037 0.000 2.548 84 K HA -0.084 4.236 4.320 -0.000 0.000 0.277 84 K C 0.076 176.689 176.600 0.021 0.000 1.001 84 K CA 0.011 56.314 56.287 0.027 0.000 1.102 84 K CB -0.087 32.426 32.500 0.022 0.000 0.848 84 K HN 0.342 nan 8.250 nan 0.000 0.487 85 L N 3.431 124.665 121.223 0.018 0.000 2.282 85 L HA 0.180 4.520 4.340 -0.000 0.000 0.288 85 L C -0.778 176.098 176.870 0.010 0.000 1.033 85 L CA -0.660 54.188 54.840 0.014 0.000 0.807 85 L CB 1.651 43.718 42.059 0.014 0.000 1.209 85 L HN 0.361 nan 8.230 nan 0.000 0.423 86 V N 6.427 126.345 119.914 0.007 0.000 2.408 86 V HA 0.584 4.704 4.120 -0.000 0.000 0.267 86 V C 0.807 176.903 176.094 0.004 0.000 1.047 86 V CA 0.089 62.392 62.300 0.005 0.000 0.937 86 V CB 0.242 32.067 31.823 0.003 0.000 0.999 86 V HN 1.027 nan 8.190 nan 0.000 0.472 87 R N 2.636 123.138 120.500 0.003 0.000 1.462 87 R HA -0.094 4.246 4.340 -0.000 0.000 0.050 87 R C 0.966 177.268 176.300 0.003 0.000 0.868 87 R CA 0.434 56.536 56.100 0.002 0.000 3.009 87 R CB -0.802 29.499 30.300 0.002 0.000 0.602 87 R HN 0.644 nan 8.270 nan 0.000 0.637 88 K N 0.000 120.402 120.400 0.004 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.290 56.287 0.004 0.000 0.838 88 K CB 0.000 32.503 32.500 0.006 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543