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 2b9m_1_R 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 0.000 177.305 177.300 0.008 0.000 0.000 16 P CA 0.000 63.105 63.100 0.007 0.000 0.000 16 P CB 0.000 31.705 31.700 0.009 0.000 0.000 17 S N -0.809 114.897 115.700 0.009 0.000 2.629 17 S HA 0.202 4.672 4.470 -0.000 0.000 0.236 17 S C 0.173 174.778 174.600 0.008 0.000 1.010 17 S CA -0.334 57.872 58.200 0.010 0.000 0.981 17 S CB -0.034 63.174 63.200 0.014 0.000 0.919 17 S HN 0.119 nan 8.310 nan 0.000 0.514 18 R N 2.169 122.673 120.500 0.007 0.000 2.853 18 R HA 0.231 4.571 4.340 -0.000 0.000 0.238 18 R C 0.396 176.697 176.300 0.001 0.000 1.538 18 R CA 0.226 56.329 56.100 0.005 0.000 1.166 18 R CB -0.224 30.079 30.300 0.006 0.000 1.201 18 R HN 0.419 nan 8.270 nan 0.000 0.606 19 K N -0.539 119.861 120.400 -0.001 0.000 2.550 19 K HA 0.196 4.516 4.320 -0.000 0.000 0.205 19 K C 1.203 177.798 176.600 -0.009 0.000 1.429 19 K CA 0.554 56.838 56.287 -0.004 0.000 0.997 19 K CB 0.816 33.314 32.500 -0.004 0.000 1.328 19 K HN 0.268 nan 8.250 nan 0.000 0.546 20 A N 1.250 124.064 122.820 -0.010 0.000 2.042 20 A HA 0.205 4.525 4.320 -0.000 0.000 0.207 20 A C -0.169 177.405 177.584 -0.017 0.000 1.598 20 A CA 0.486 52.513 52.037 -0.018 0.000 0.818 20 A CB 0.182 19.168 19.000 -0.023 0.000 1.169 20 A HN 0.097 nan 8.150 nan 0.000 0.548 21 K N -0.628 119.767 120.400 -0.007 0.000 6.691 21 K HA -0.102 4.218 4.320 -0.000 0.000 0.741 21 K C 0.060 176.655 176.600 -0.009 0.000 2.096 21 K CA 0.699 56.987 56.287 0.001 0.000 1.671 21 K CB -1.460 31.042 32.500 0.003 0.000 1.891 21 K HN 0.375 nan 8.250 nan 0.000 0.314 22 V N 4.517 124.434 119.914 0.006 0.000 2.719 22 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 22 V C 2.334 178.428 176.094 0.000 0.000 1.065 22 V CA 1.817 64.105 62.300 -0.019 0.000 1.086 22 V CB -0.337 31.501 31.823 0.025 0.000 0.700 22 V HN 0.736 nan 8.190 nan 0.000 0.467 23 K N 0.854 121.277 120.400 0.038 0.000 2.103 23 K HA -0.002 4.318 4.320 -0.000 0.000 0.204 23 K C 1.689 178.302 176.600 0.022 0.000 1.052 23 K CA 1.321 57.639 56.287 0.052 0.000 0.945 23 K CB -0.116 32.422 32.500 0.063 0.000 0.722 23 K HN 0.471 nan 8.250 nan 0.000 0.443 24 A N 0.539 123.362 122.820 0.005 0.000 2.532 24 A HA 0.100 4.420 4.320 -0.000 0.000 0.273 24 A C 0.905 178.476 177.584 -0.021 0.000 1.342 24 A CA -0.006 52.030 52.037 -0.002 0.000 0.929 24 A CB -0.037 18.963 19.000 0.001 0.000 1.051 24 A HN 0.244 nan 8.150 nan 0.000 0.521 25 T N -0.861 113.668 114.554 -0.041 0.000 3.018 25 T HA 0.224 4.574 4.350 -0.000 0.000 0.246 25 T C 0.249 174.908 174.700 -0.069 0.000 1.026 25 T CA 0.059 62.120 62.100 -0.064 0.000 1.081 25 T CB -0.044 68.766 68.868 -0.098 0.000 0.970 25 T HN 0.268 nan 8.240 nan 0.000 0.475 26 L N 1.997 123.176 121.223 -0.074 0.000 2.322 26 L HA 0.768 5.108 4.340 -0.000 0.000 0.279 26 L C 0.768 177.630 176.870 -0.013 0.000 1.036 26 L CA -0.611 54.181 54.840 -0.080 0.000 0.807 26 L CB 0.850 42.802 42.059 -0.177 0.000 1.226 26 L HN 0.136 nan 8.230 nan 0.000 0.433 27 G N 2.748 111.551 108.800 0.005 0.000 3.152 27 G HA2 0.039 3.999 3.960 -0.000 0.000 0.157 27 G HA3 0.039 3.999 3.960 -0.000 0.000 0.157 27 G C -0.288 174.662 174.900 0.084 0.000 1.786 27 G CA -0.288 44.833 45.100 0.036 0.000 1.055 27 G HN 0.707 nan 8.290 nan 0.000 0.528 28 E N 0.167 120.418 120.200 0.085 0.000 2.351 28 E HA 0.119 4.469 4.350 -0.000 0.000 0.266 28 E C -1.698 175.024 176.600 0.203 0.000 1.031 28 E CA -0.300 56.167 56.400 0.113 0.000 0.911 28 E CB 0.385 30.126 29.700 0.068 0.000 0.986 28 E HN 0.047 nan 8.360 nan 0.000 0.446 29 F N 4.947 124.908 119.950 0.018 0.000 2.499 29 F HA 0.261 4.788 4.527 -0.000 0.000 0.333 29 F C -1.036 174.773 175.800 0.015 0.000 1.138 29 F CA -1.736 56.279 58.000 0.025 0.000 0.945 29 F CB 1.401 40.431 39.000 0.049 0.000 1.181 29 F HN 0.334 nan 8.300 nan 0.000 0.435 30 D N 5.655 125.948 120.400 -0.180 0.000 2.316 30 D HA 0.201 4.841 4.640 -0.000 0.000 0.245 30 D C 0.629 176.493 176.300 -0.726 0.000 1.171 30 D CA 0.119 53.907 54.000 -0.353 0.000 0.856 30 D CB 1.013 41.734 40.800 -0.132 0.000 1.090 30 D HN 0.761 nan 8.370 nan 0.000 0.476 31 L N 3.485 124.280 121.223 -0.713 0.000 2.591 31 L HA 0.150 4.490 4.340 -0.000 0.000 0.228 31 L C 1.885 178.600 176.870 -0.259 0.000 1.133 31 L CA 0.242 54.706 54.840 -0.626 0.000 0.880 31 L CB 0.150 41.922 42.059 -0.478 0.000 1.033 31 L HN 0.311 nan 8.230 nan 0.000 0.450 32 R N -1.337 119.048 120.500 -0.192 0.000 2.308 32 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 32 R C -0.011 176.240 176.300 -0.081 0.000 0.898 32 R CA -0.115 55.936 56.100 -0.082 0.000 1.046 32 R CB 0.199 30.463 30.300 -0.060 0.000 1.026 32 R HN 0.062 nan 8.270 nan 0.000 0.512 33 D N 1.096 121.397 120.400 -0.165 0.000 2.402 33 D HA -0.020 4.620 4.640 -0.000 0.000 0.235 33 D C 0.907 177.063 176.300 -0.239 0.000 1.226 33 D CA -0.248 53.552 54.000 -0.334 0.000 0.918 33 D CB 0.361 41.014 40.800 -0.245 0.000 1.043 33 D HN 0.164 nan 8.370 nan 0.000 0.506 34 Y N 1.891 122.210 120.300 0.031 0.000 2.298 34 Y HA -0.113 4.437 4.550 -0.000 0.000 0.287 34 Y C 1.512 177.447 175.900 0.059 0.000 1.164 34 Y CA 0.674 58.800 58.100 0.044 0.000 1.229 34 Y CB -0.459 38.020 38.460 0.031 0.000 0.977 34 Y HN 0.189 nan 8.280 nan 0.000 0.538 35 R N 1.440 121.867 120.500 -0.122 0.000 2.541 35 R HA 0.048 4.388 4.340 -0.000 0.000 0.245 35 R C -0.009 176.294 176.300 0.006 0.000 1.154 35 R CA -0.040 56.061 56.100 0.003 0.000 1.179 35 R CB -0.757 29.512 30.300 -0.053 0.000 1.189 35 R HN 0.469 nan 8.270 nan 0.000 0.526 36 N N 0.612 119.341 118.700 0.048 0.000 3.091 36 N HA -0.006 4.734 4.740 -0.000 0.000 0.301 36 N C 1.083 176.655 175.510 0.103 0.000 1.325 36 N CA -0.457 52.652 53.050 0.098 0.000 1.143 36 N CB 0.403 39.011 38.487 0.203 0.000 1.450 36 N HN -0.009 nan 8.380 nan 0.000 0.542 37 V N 1.378 121.333 119.914 0.068 0.000 2.227 37 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 37 V C 2.633 178.749 176.094 0.037 0.000 1.046 37 V CA 2.147 64.480 62.300 0.055 0.000 1.015 37 V CB -0.683 31.161 31.823 0.035 0.000 0.648 37 V HN 0.680 nan 8.190 nan 0.000 0.460 38 E N 0.587 120.794 120.200 0.012 0.000 2.171 38 E HA -0.202 4.148 4.350 -0.000 0.000 0.197 38 E C 2.113 178.682 176.600 -0.051 0.000 0.997 38 E CA 2.079 58.466 56.400 -0.021 0.000 0.810 38 E CB -0.766 28.918 29.700 -0.028 0.000 0.738 38 E HN 0.471 nan 8.360 nan 0.000 0.467 39 V N 1.592 121.491 119.914 -0.026 0.000 2.302 39 V HA -0.152 3.968 4.120 -0.000 0.000 0.243 39 V C 2.500 178.598 176.094 0.007 0.000 1.036 39 V CA 1.375 63.630 62.300 -0.075 0.000 1.020 39 V CB -0.396 31.401 31.823 -0.043 0.000 0.657 39 V HN 0.205 nan 8.190 nan 0.000 0.453 40 L N -0.135 121.201 121.223 0.188 0.000 2.675 40 L HA 0.067 4.407 4.340 -0.000 0.000 0.239 40 L C 1.640 178.634 176.870 0.207 0.000 1.151 40 L CA 0.729 55.785 54.840 0.360 0.000 0.905 40 L CB -0.434 41.798 42.059 0.289 0.000 1.057 40 L HN 0.221 nan 8.230 nan 0.000 0.435 41 K N 0.213 120.640 120.400 0.045 0.000 2.576 41 K HA 0.194 4.514 4.320 -0.000 0.000 0.209 41 K C 1.212 177.751 176.600 -0.101 0.000 1.049 41 K CA -0.047 56.236 56.287 -0.008 0.000 1.140 41 K CB 0.328 32.818 32.500 -0.017 0.000 0.871 41 K HN 0.174 nan 8.250 nan 0.000 0.479 42 R N -1.129 119.226 120.500 -0.242 0.000 2.453 42 R HA 0.168 4.508 4.340 -0.000 0.000 0.233 42 R C -0.029 175.993 176.300 -0.464 0.000 0.895 42 R CA -0.000 55.854 56.100 -0.409 0.000 1.028 42 R CB 0.440 30.387 30.300 -0.587 0.000 1.255 42 R HN 0.034 nan 8.270 nan 0.000 0.571 43 F N 2.157 122.094 119.950 -0.021 0.000 2.873 43 F HA 0.190 4.717 4.527 -0.000 0.000 0.289 43 F C 1.481 177.284 175.800 0.005 0.000 1.206 43 F CA -0.266 57.732 58.000 -0.003 0.000 1.401 43 F CB 0.014 39.022 39.000 0.014 0.000 0.996 43 F HN -0.004 nan 8.300 nan 0.000 0.511 44 L N -2.224 119.045 121.223 0.077 0.000 2.425 44 L HA 0.205 4.545 4.340 -0.000 0.000 0.215 44 L C 1.717 178.610 176.870 0.039 0.000 1.065 44 L CA 0.643 55.516 54.840 0.056 0.000 0.842 44 L CB -0.510 41.556 42.059 0.012 0.000 1.033 44 L HN 0.273 nan 8.230 nan 0.000 0.474 45 S N 1.080 116.793 115.700 0.022 0.000 4.150 45 S HA -0.422 4.048 4.470 -0.000 0.000 0.551 45 S C 0.903 175.505 174.600 0.004 0.000 1.874 45 S CA 1.746 59.954 58.200 0.013 0.000 4.241 45 S CB -1.350 61.866 63.200 0.026 0.000 0.292 45 S HN 0.694 nan 8.310 nan 0.000 0.469 46 E N -0.326 119.880 120.200 0.009 0.000 3.441 46 E HA 0.298 4.648 4.350 -0.000 0.000 0.195 46 E C 2.110 178.714 176.600 0.006 0.000 1.172 46 E CA 0.599 57.001 56.400 0.003 0.000 1.457 46 E CB -0.401 29.300 29.700 0.003 0.000 1.388 46 E HN 0.678 nan 8.360 nan 0.000 0.551 47 T N -0.413 114.150 114.554 0.014 0.000 3.118 47 T HA 0.242 4.592 4.350 -0.000 0.000 0.260 47 T C 1.041 175.757 174.700 0.026 0.000 1.139 47 T CA 0.741 62.853 62.100 0.019 0.000 1.085 47 T CB 0.128 69.010 68.868 0.025 0.000 0.934 47 T HN 0.416 nan 8.240 nan 0.000 0.518 48 G N 1.595 110.412 108.800 0.028 0.000 2.226 48 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.176 48 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.176 48 G C -0.304 174.636 174.900 0.067 0.000 1.042 48 G CA -0.718 44.403 45.100 0.036 0.000 0.732 48 G HN 0.468 nan 8.290 nan 0.000 0.494 49 K N -0.522 119.917 120.400 0.064 0.000 2.132 49 K HA 0.779 5.098 4.320 -0.000 0.000 0.241 49 K C 0.626 177.276 176.600 0.084 0.000 1.000 49 K CA -0.849 55.481 56.287 0.072 0.000 0.911 49 K CB 1.424 33.958 32.500 0.057 0.000 1.093 49 K HN 0.201 nan 8.250 nan 0.000 0.460 50 I N 2.579 123.196 120.570 0.079 0.000 2.325 50 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 50 I C -0.666 175.496 176.117 0.076 0.000 1.019 50 I CA -0.819 60.530 61.300 0.081 0.000 1.302 50 I CB 0.437 38.468 38.000 0.052 0.000 1.401 50 I HN 0.175 nan 8.210 nan 0.000 0.485 51 L N 9.714 131.001 121.223 0.108 0.000 2.453 51 L HA 0.216 4.556 4.340 -0.000 0.000 0.272 51 L C -1.639 175.276 176.870 0.075 0.000 1.182 51 L CA -1.236 53.663 54.840 0.099 0.000 0.858 51 L CB -0.828 41.315 42.059 0.140 0.000 1.120 51 L HN 0.402 nan 8.230 nan 0.000 0.474 52 P HA 0.132 nan 4.420 nan 0.000 0.275 52 P C 0.424 177.751 177.300 0.045 0.000 1.270 52 P CA -0.420 62.704 63.100 0.040 0.000 0.791 52 P CB 0.608 32.327 31.700 0.032 0.000 1.089 53 R N -0.119 120.401 120.500 0.033 0.000 2.152 53 R HA -0.155 4.185 4.340 -0.000 0.000 0.232 53 R C 2.325 178.647 176.300 0.037 0.000 1.117 53 R CA 1.237 57.359 56.100 0.035 0.000 0.981 53 R CB -0.490 29.825 30.300 0.025 0.000 0.870 53 R HN 0.462 nan 8.270 nan 0.000 0.451 54 R N 0.990 121.510 120.500 0.033 0.000 2.133 54 R HA -0.148 4.192 4.340 -0.000 0.000 0.247 54 R C 1.852 178.173 176.300 0.034 0.000 1.151 54 R CA 1.634 57.752 56.100 0.030 0.000 0.971 54 R CB -0.025 30.290 30.300 0.026 0.000 0.866 54 R HN 0.018 nan 8.270 nan 0.000 0.447 55 R N -1.146 119.382 120.500 0.046 0.000 2.164 55 R HA 0.101 4.441 4.340 -0.000 0.000 0.198 55 R C 2.272 178.614 176.300 0.069 0.000 1.028 55 R CA 1.419 57.549 56.100 0.050 0.000 1.083 55 R CB -0.330 30.002 30.300 0.053 0.000 1.026 55 R HN 0.524 nan 8.270 nan 0.000 0.514 56 T N -2.034 112.580 114.554 0.100 0.000 2.867 56 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 56 T C 1.437 176.197 174.700 0.101 0.000 1.057 56 T CA 1.176 63.361 62.100 0.143 0.000 1.136 56 T CB -0.272 68.697 68.868 0.168 0.000 0.874 56 T HN 0.398 nan 8.240 nan 0.000 0.466 57 G N 1.309 110.150 108.800 0.070 0.000 2.221 57 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.265 57 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.265 57 G C -0.109 174.825 174.900 0.057 0.000 1.041 57 G CA 0.453 45.585 45.100 0.054 0.000 0.807 57 G HN 0.654 nan 8.290 nan 0.000 0.502 58 L N -0.089 121.170 121.223 0.060 0.000 2.347 58 L HA 0.795 5.135 4.340 -0.000 0.000 0.268 58 L C 1.233 178.123 176.870 0.034 0.000 1.019 58 L CA -0.439 54.434 54.840 0.054 0.000 0.806 58 L CB 1.605 43.702 42.059 0.062 0.000 1.339 58 L HN 0.378 nan 8.230 nan 0.000 0.463 59 S N -1.265 114.450 115.700 0.026 0.000 2.758 59 S HA 0.369 4.839 4.470 -0.000 0.000 0.292 59 S C 0.909 175.514 174.600 0.007 0.000 1.131 59 S CA -0.141 58.069 58.200 0.016 0.000 0.997 59 S CB 1.240 64.448 63.200 0.014 0.000 1.111 59 S HN 0.743 nan 8.310 nan 0.000 0.552 60 G N 0.449 109.252 108.800 0.004 0.000 2.432 60 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 60 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 60 G C 1.296 176.193 174.900 -0.006 0.000 1.135 60 G CA 0.897 45.997 45.100 -0.001 0.000 0.767 60 G HN 0.702 nan 8.290 nan 0.000 0.550 61 K N 0.260 120.658 120.400 -0.005 0.000 2.103 61 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 61 K C 2.372 178.962 176.600 -0.017 0.000 1.048 61 K CA 1.480 57.761 56.287 -0.010 0.000 0.930 61 K CB -0.084 32.412 32.500 -0.007 0.000 0.716 61 K HN 0.289 nan 8.250 nan 0.000 0.444 62 E N -0.363 119.830 120.200 -0.012 0.000 2.042 62 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 62 E C 1.710 178.290 176.600 -0.034 0.000 0.974 62 E CA 0.854 57.242 56.400 -0.020 0.000 0.806 62 E CB -0.032 29.670 29.700 0.003 0.000 0.769 62 E HN 0.133 nan 8.360 nan 0.000 0.451 63 Q N 0.101 119.886 119.800 -0.026 0.000 2.561 63 Q HA -0.015 4.325 4.340 -0.000 0.000 0.217 63 Q C 1.262 177.245 176.000 -0.028 0.000 0.980 63 Q CA 0.840 56.625 55.803 -0.031 0.000 0.927 63 Q CB 0.075 28.804 28.738 -0.016 0.000 0.980 63 Q HN 0.111 nan 8.270 nan 0.000 0.525 64 R N -0.929 119.556 120.500 -0.026 0.000 2.142 64 R HA 0.215 4.555 4.340 -0.000 0.000 0.204 64 R C 1.495 177.779 176.300 -0.028 0.000 1.059 64 R CA 0.817 56.904 56.100 -0.023 0.000 1.055 64 R CB 0.214 30.504 30.300 -0.018 0.000 0.976 64 R HN 0.352 nan 8.270 nan 0.000 0.483 65 I N -0.322 120.226 120.570 -0.036 0.000 3.891 65 I HA 0.156 4.326 4.170 -0.000 0.000 0.331 65 I C 1.124 177.205 176.117 -0.061 0.000 1.406 65 I CA 0.054 61.328 61.300 -0.044 0.000 1.139 65 I CB 0.313 38.284 38.000 -0.049 0.000 1.056 65 I HN 0.002 nan 8.210 nan 0.000 0.399 66 L N -0.934 120.249 121.223 -0.066 0.000 2.547 66 L HA 0.649 4.989 4.340 -0.000 0.000 0.218 66 L C 2.287 179.110 176.870 -0.079 0.000 1.048 66 L CA 1.308 56.092 54.840 -0.094 0.000 0.859 66 L CB -0.875 41.091 42.059 -0.154 0.000 1.128 66 L HN -0.023 nan 8.230 nan 0.000 0.483 67 A N 0.331 123.116 122.820 -0.057 0.000 1.968 67 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 67 A C 2.301 179.880 177.584 -0.008 0.000 1.169 67 A CA 1.585 53.604 52.037 -0.030 0.000 0.638 67 A CB -0.433 18.554 19.000 -0.022 0.000 0.812 67 A HN 0.419 nan 8.150 nan 0.000 0.446 68 K N -0.001 120.392 120.400 -0.010 0.000 2.057 68 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 68 K C 2.028 178.640 176.600 0.019 0.000 1.050 68 K CA 2.092 58.379 56.287 0.001 0.000 0.935 68 K CB -0.344 32.152 32.500 -0.005 0.000 0.715 68 K HN 0.592 nan 8.250 nan 0.000 0.439 69 T N -1.708 112.861 114.554 0.025 0.000 3.067 69 T HA 0.089 4.439 4.350 -0.000 0.000 0.261 69 T C 1.877 176.629 174.700 0.087 0.000 1.110 69 T CA 0.486 62.627 62.100 0.069 0.000 1.113 69 T CB -0.169 68.741 68.868 0.071 0.000 0.917 69 T HN 0.083 nan 8.240 nan 0.000 0.499 70 I N 0.937 121.539 120.570 0.054 0.000 2.286 70 I HA -0.077 4.093 4.170 -0.000 0.000 0.245 70 I C 2.727 178.896 176.117 0.087 0.000 1.104 70 I CA 1.178 62.521 61.300 0.072 0.000 1.397 70 I CB -0.139 37.884 38.000 0.038 0.000 1.072 70 I HN 0.176 nan 8.210 nan 0.000 0.417 71 K N 0.414 120.852 120.400 0.063 0.000 2.097 71 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 71 K C 2.232 178.866 176.600 0.056 0.000 1.049 71 K CA 1.224 57.547 56.287 0.059 0.000 0.933 71 K CB -0.110 32.407 32.500 0.027 0.000 0.717 71 K HN 0.235 nan 8.250 nan 0.000 0.442 72 R N 0.172 120.701 120.500 0.047 0.000 2.096 72 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 72 R C 2.296 178.628 176.300 0.053 0.000 1.127 72 R CA 1.257 57.371 56.100 0.023 0.000 0.968 72 R CB -0.255 30.057 30.300 0.019 0.000 0.861 72 R HN 0.179 nan 8.270 nan 0.000 0.440 73 A N 0.758 123.647 122.820 0.115 0.000 1.968 73 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 73 A C 2.031 179.690 177.584 0.125 0.000 1.169 73 A CA 0.996 53.117 52.037 0.141 0.000 0.638 73 A CB -0.191 18.903 19.000 0.158 0.000 0.812 73 A HN 0.124 nan 8.150 nan 0.000 0.446 74 R N -0.573 120.015 120.500 0.146 0.000 2.073 74 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 74 R C 1.778 178.204 176.300 0.211 0.000 1.134 74 R CA 1.586 57.827 56.100 0.234 0.000 0.952 74 R CB -0.556 29.941 30.300 0.329 0.000 0.850 74 R HN 0.499 nan 8.270 nan 0.000 0.433 75 I N 0.017 120.657 120.570 0.118 0.000 2.226 75 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 75 I C 1.757 177.909 176.117 0.059 0.000 1.100 75 I CA 1.168 62.509 61.300 0.069 0.000 1.374 75 I CB -0.241 37.765 38.000 0.010 0.000 1.057 75 I HN 0.130 nan 8.210 nan 0.000 0.413 76 L N -0.483 120.766 121.223 0.044 0.000 2.093 76 L HA 0.084 4.424 4.340 -0.000 0.000 0.208 76 L C 1.381 178.288 176.870 0.062 0.000 1.085 76 L CA 1.706 56.570 54.840 0.040 0.000 0.755 76 L CB -1.967 40.118 42.059 0.043 0.000 0.904 76 L HN 0.516 nan 8.230 nan 0.000 0.435 77 G N -2.009 106.839 108.800 0.080 0.000 2.378 77 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.198 77 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.198 77 G C 0.472 175.391 174.900 0.033 0.000 1.223 77 G CA -0.382 44.752 45.100 0.056 0.000 1.088 77 G HN 0.087 nan 8.290 nan 0.000 0.530 78 L N -2.000 119.224 121.223 0.002 0.000 4.733 78 L HA -0.181 4.159 4.340 -0.000 0.000 0.388 78 L C 0.742 177.600 176.870 -0.020 0.000 0.773 78 L CA 1.905 56.745 54.840 0.001 0.000 2.353 78 L CB -1.823 40.255 42.059 0.033 0.000 1.139 78 L HN 1.444 nan 8.230 nan 0.000 0.635 79 L N -1.964 119.243 121.223 -0.028 0.000 2.365 79 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 79 L C -2.303 174.450 176.870 -0.194 0.000 1.000 79 L CA -1.742 53.064 54.840 -0.058 0.000 0.819 79 L CB 0.396 42.466 42.059 0.018 0.000 1.284 79 L HN -0.188 nan 8.230 nan 0.000 0.418 80 P HA 0.168 nan 4.420 nan 0.000 0.259 80 P C 0.766 177.521 177.300 -0.908 0.000 1.530 80 P CA -0.413 62.302 63.100 -0.643 0.000 1.022 80 P CB -0.233 31.255 31.700 -0.354 0.000 1.514 81 F N -3.477 116.492 119.950 0.031 0.000 2.957 81 F HA -0.295 4.232 4.527 -0.000 0.000 0.377 81 F C 0.171 175.985 175.800 0.024 0.000 0.642 81 F CA 1.387 59.404 58.000 0.027 0.000 0.798 81 F CB -2.895 36.118 39.000 0.021 0.000 1.465 81 F HN 0.271 nan 8.300 nan 0.000 0.291 82 T N -0.827 113.801 114.554 0.123 0.000 3.874 82 T HA 0.391 4.741 4.350 -0.000 0.000 0.430 82 T C -1.748 172.977 174.700 0.042 0.000 1.090 82 T CA -0.166 62.002 62.100 0.113 0.000 1.046 82 T CB 0.406 69.378 68.868 0.173 0.000 1.313 82 T HN 0.549 nan 8.240 nan 0.000 0.431 83 E N 4.054 124.255 120.200 0.002 0.000 2.551 83 E HA 0.429 4.779 4.350 -0.000 0.000 0.321 83 E C -1.190 175.405 176.600 -0.008 0.000 0.975 83 E CA -0.642 55.748 56.400 -0.017 0.000 0.784 83 E CB 0.526 30.182 29.700 -0.073 0.000 1.493 83 E HN 0.690 nan 8.360 nan 0.000 0.385 84 K N 1.226 121.630 120.400 0.006 0.000 7.012 84 K HA -0.221 4.099 4.320 -0.000 0.000 0.677 84 K C -0.769 175.833 176.600 0.002 0.000 2.516 84 K CA 0.409 56.699 56.287 0.004 0.000 1.841 84 K CB -0.612 31.888 32.500 -0.000 0.000 1.900 84 K HN 0.469 nan 8.250 nan 0.000 0.293 85 L N 3.392 124.618 121.223 0.005 0.000 2.287 85 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 85 L C -0.219 176.652 176.870 0.001 0.000 1.022 85 L CA -0.637 54.205 54.840 0.003 0.000 0.814 85 L CB 1.757 43.820 42.059 0.006 0.000 1.217 85 L HN 0.401 nan 8.230 nan 0.000 0.420 86 V N 6.358 126.271 119.914 -0.002 0.000 3.133 86 V HA 0.580 4.700 4.120 -0.000 0.000 0.305 86 V C 1.006 177.098 176.094 -0.002 0.000 1.084 86 V CA -0.541 61.757 62.300 -0.003 0.000 1.089 86 V CB 0.903 32.723 31.823 -0.006 0.000 1.073 86 V HN 0.978 nan 8.190 nan 0.000 0.477 87 R N 0.038 120.537 120.500 -0.002 0.000 3.229 87 R HA -0.240 4.100 4.340 -0.000 0.000 0.177 87 R C 0.780 177.080 176.300 -0.000 0.000 0.809 87 R CA 1.654 57.753 56.100 -0.002 0.000 1.390 87 R CB -1.862 28.436 30.300 -0.003 0.000 0.731 87 R HN 0.964 nan 8.270 nan 0.000 0.645 88 K N 0.000 120.400 120.400 0.000 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.002 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543