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 2rjw_1_B DATA FIRST_RESID 10 DATA SEQUENCE PTKLETFPLD VLVNTAAEDL PRGVDPSRKE NYLSDEDFKA VFGMTRSAFA DATA SEQUENCE NLPLWKQQNL KKEKGLF 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.316 177.300 0.027 0.000 1.155 10 P CA 0.000 63.112 63.100 0.021 0.000 0.800 10 P CB 0.000 31.712 31.700 0.020 0.000 0.726 11 T N -1.185 113.390 114.554 0.036 0.000 2.904 11 T HA 0.644 4.994 4.350 -0.000 0.000 0.290 11 T C 0.292 175.027 174.700 0.057 0.000 1.018 11 T CA -0.539 61.591 62.100 0.050 0.000 1.075 11 T CB 1.412 70.317 68.868 0.062 0.000 0.986 11 T HN 0.800 nan 8.240 nan 0.000 0.523 12 K N 1.003 121.440 120.400 0.062 0.000 2.316 12 K HA 0.607 4.927 4.320 -0.000 0.000 0.234 12 K C -0.669 175.987 176.600 0.094 0.000 1.054 12 K CA -1.272 55.050 56.287 0.058 0.000 0.879 12 K CB 0.824 33.342 32.500 0.030 0.000 1.252 12 K HN 0.383 nan 8.250 nan 0.000 0.471 13 L N 2.548 123.816 121.223 0.076 0.000 2.477 13 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 13 L C -0.515 176.389 176.870 0.056 0.000 1.157 13 L CA 1.013 55.912 54.840 0.100 0.000 0.889 13 L CB -0.021 42.033 42.059 -0.008 0.000 1.158 13 L HN 0.726 nan 8.230 nan 0.000 0.473 14 E N 3.151 123.416 120.200 0.109 0.000 2.320 14 E HA 0.484 4.833 4.350 -0.000 0.000 0.264 14 E C -0.704 175.739 176.600 -0.261 0.000 0.923 14 E CA -0.606 55.705 56.400 -0.148 0.000 0.796 14 E CB 1.827 31.351 29.700 -0.293 0.000 1.262 14 E HN 0.456 nan 8.360 nan 0.000 0.428 15 T N 1.593 115.869 114.554 -0.464 0.000 2.779 15 T HA 0.599 4.949 4.350 -0.000 0.000 0.280 15 T C -0.625 173.733 174.700 -0.570 0.000 0.987 15 T CA -0.398 61.504 62.100 -0.331 0.000 0.966 15 T CB 0.114 68.889 68.868 -0.156 0.000 0.933 15 T HN 0.173 nan 8.240 nan 0.000 0.442 16 F N 2.412 122.421 119.950 0.098 0.000 2.579 16 F HA 0.539 5.066 4.527 -0.000 0.000 0.324 16 F C -2.239 173.588 175.800 0.044 0.000 1.058 16 F CA -2.723 55.312 58.000 0.058 0.000 0.944 16 F CB 1.214 40.242 39.000 0.046 0.000 1.245 16 F HN 0.312 nan 8.300 nan 0.000 0.477 17 P HA 0.176 nan 4.420 nan 0.000 0.272 17 P C 0.813 178.175 177.300 0.104 0.000 1.230 17 P CA -0.129 63.042 63.100 0.118 0.000 0.788 17 P CB 0.724 32.476 31.700 0.087 0.000 0.949 18 L N 1.272 122.523 121.223 0.048 0.000 2.043 18 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 18 L C 1.778 178.651 176.870 0.006 0.000 1.075 18 L CA 1.979 56.825 54.840 0.011 0.000 0.752 18 L CB -0.822 41.214 42.059 -0.039 0.000 0.891 18 L HN 0.512 nan 8.230 nan 0.000 0.432 19 D N -1.063 119.341 120.400 0.006 0.000 2.378 19 D HA -0.116 4.524 4.640 -0.000 0.000 0.222 19 D C 1.742 178.035 176.300 -0.011 0.000 0.980 19 D CA 0.636 54.633 54.000 -0.005 0.000 0.907 19 D CB -0.319 40.478 40.800 -0.005 0.000 0.899 19 D HN 0.193 nan 8.370 nan 0.000 0.527 20 V N -0.223 119.689 119.914 -0.003 0.000 3.235 20 V HA 0.061 4.181 4.120 -0.000 0.000 0.259 20 V C 2.101 178.138 176.094 -0.096 0.000 1.133 20 V CA 0.721 62.988 62.300 -0.055 0.000 1.128 20 V CB -0.108 31.689 31.823 -0.044 0.000 0.757 20 V HN 0.239 nan 8.190 nan 0.000 0.469 21 L N -1.675 119.524 121.223 -0.041 0.000 2.653 21 L HA 0.269 4.609 4.340 -0.000 0.000 0.230 21 L C 0.654 177.514 176.870 -0.017 0.000 1.055 21 L CA 0.109 54.927 54.840 -0.037 0.000 0.880 21 L CB 0.480 42.554 42.059 0.027 0.000 1.195 21 L HN -0.016 nan 8.230 nan 0.000 0.492 22 V N 2.046 121.951 119.914 -0.014 0.000 2.572 22 V HA -0.024 4.095 4.120 -0.000 0.000 0.291 22 V C 1.007 177.096 176.094 -0.008 0.000 1.039 22 V CA 0.294 62.587 62.300 -0.011 0.000 1.055 22 V CB 0.652 32.458 31.823 -0.029 0.000 0.969 22 V HN 0.599 nan 8.190 nan 0.000 0.482 23 N N 2.545 121.250 118.700 0.009 0.000 2.716 23 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 23 N C -0.103 175.406 175.510 -0.002 0.000 1.033 23 N CA 0.622 53.678 53.050 0.010 0.000 0.727 23 N CB -0.124 38.366 38.487 0.005 0.000 0.950 23 N HN 0.795 nan 8.380 nan 0.000 0.541 24 T N 0.549 115.097 114.554 -0.010 0.000 2.823 24 T HA 0.592 4.941 4.350 -0.000 0.000 0.279 24 T C 0.299 174.983 174.700 -0.027 0.000 0.998 24 T CA -0.070 62.013 62.100 -0.029 0.000 0.994 24 T CB 1.704 70.539 68.868 -0.055 0.000 0.960 24 T HN 0.397 nan 8.240 nan 0.000 0.448 25 A N 1.993 124.796 122.820 -0.029 0.000 2.445 25 A HA 0.596 4.916 4.320 -0.000 0.000 0.242 25 A C 1.730 179.290 177.584 -0.040 0.000 1.075 25 A CA 0.060 52.082 52.037 -0.025 0.000 0.777 25 A CB -0.239 18.747 19.000 -0.023 0.000 1.013 25 A HN 1.068 nan 8.150 nan 0.000 0.493 26 A N 0.933 123.733 122.820 -0.033 0.000 1.917 26 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 26 A C 1.796 179.347 177.584 -0.056 0.000 1.182 26 A CA 1.978 53.987 52.037 -0.045 0.000 0.633 26 A CB -0.708 18.273 19.000 -0.031 0.000 0.819 26 A HN 0.997 nan 8.150 nan 0.000 0.448 27 E N -1.133 119.040 120.200 -0.045 0.000 2.482 27 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 27 E C 0.122 176.686 176.600 -0.060 0.000 1.047 27 E CA 1.005 57.377 56.400 -0.047 0.000 0.869 27 E CB -0.125 29.555 29.700 -0.033 0.000 0.836 27 E HN 0.468 nan 8.360 nan 0.000 0.520 28 D N 0.617 120.976 120.400 -0.069 0.000 2.398 28 D HA 0.181 4.821 4.640 -0.000 0.000 0.210 28 D C 0.440 176.665 176.300 -0.125 0.000 1.094 28 D CA -0.051 53.900 54.000 -0.082 0.000 0.839 28 D CB 0.420 41.180 40.800 -0.066 0.000 0.963 28 D HN 0.173 nan 8.370 nan 0.000 0.506 29 L N 1.412 122.549 121.223 -0.145 0.000 2.464 29 L HA 0.217 4.557 4.340 -0.000 0.000 0.264 29 L C -1.783 174.926 176.870 -0.269 0.000 1.199 29 L CA -1.482 53.224 54.840 -0.223 0.000 0.818 29 L CB -0.076 41.854 42.059 -0.215 0.000 1.102 29 L HN -0.248 nan 8.230 nan 0.000 0.473 30 P HA 0.062 nan 4.420 nan 0.000 0.270 30 P C -0.728 176.423 177.300 -0.248 0.000 1.223 30 P CA -0.427 62.422 63.100 -0.418 0.000 0.785 30 P CB 0.398 31.547 31.700 -0.918 0.000 0.923 31 R N 1.347 121.772 120.500 -0.125 0.000 2.679 31 R HA 0.270 4.610 4.340 -0.000 0.000 0.268 31 R C 0.732 177.009 176.300 -0.038 0.000 1.044 31 R CA 0.984 57.046 56.100 -0.063 0.000 1.105 31 R CB -0.701 29.589 30.300 -0.016 0.000 0.989 31 R HN 0.803 nan 8.270 nan 0.000 0.447 32 G N 1.891 110.671 108.800 -0.033 0.000 2.182 32 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.248 32 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.248 32 G C -0.600 174.272 174.900 -0.047 0.000 1.042 32 G CA 0.088 45.191 45.100 0.006 0.000 0.775 32 G HN 0.485 nan 8.290 nan 0.000 0.501 33 V N 0.453 120.255 119.914 -0.186 0.000 2.487 33 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 33 V C -0.196 175.785 176.094 -0.188 0.000 1.028 33 V CA -0.915 61.109 62.300 -0.460 0.000 0.860 33 V CB 1.970 33.399 31.823 -0.658 0.000 0.991 33 V HN 0.366 nan 8.190 nan 0.000 0.427 34 D N 7.608 128.016 120.400 0.013 0.000 2.338 34 D HA 0.203 4.843 4.640 -0.000 0.000 0.255 34 D C -1.115 175.211 176.300 0.043 0.000 1.237 34 D CA -1.945 52.107 54.000 0.087 0.000 0.883 34 D CB 1.858 42.771 40.800 0.189 0.000 1.087 34 D HN 0.263 nan 8.370 nan 0.000 0.485 35 P HA -0.140 nan 4.420 nan 0.000 0.225 35 P C 0.892 178.157 177.300 -0.058 0.000 1.148 35 P CA 0.707 63.779 63.100 -0.046 0.000 0.779 35 P CB 0.149 31.813 31.700 -0.059 0.000 0.780 36 S N -1.639 114.027 115.700 -0.056 0.000 2.593 36 S HA 0.127 4.597 4.470 -0.000 0.000 0.217 36 S C 1.205 175.768 174.600 -0.062 0.000 0.966 36 S CA -0.231 57.888 58.200 -0.134 0.000 0.914 36 S CB -0.288 62.843 63.200 -0.116 0.000 0.776 36 S HN -0.061 nan 8.310 nan 0.000 0.523 37 R N 0.854 121.391 120.500 0.062 0.000 2.711 37 R HA 0.361 4.700 4.340 -0.000 0.000 0.350 37 R C 0.162 176.623 176.300 0.268 0.000 1.146 37 R CA -0.147 56.033 56.100 0.133 0.000 1.190 37 R CB 0.043 30.415 30.300 0.120 0.000 1.312 37 R HN 0.349 nan 8.270 nan 0.000 0.635 38 K N 1.069 121.605 120.400 0.226 0.000 2.152 38 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 38 K C 1.669 178.483 176.600 0.357 0.000 1.048 38 K CA 1.685 58.155 56.287 0.306 0.000 0.933 38 K CB 0.293 32.887 32.500 0.157 0.000 0.721 38 K HN 0.290 nan 8.250 nan 0.000 0.447 39 E N 1.095 121.457 120.200 0.269 0.000 2.265 39 E HA -0.212 4.137 4.350 -0.000 0.000 0.196 39 E C 1.009 177.752 176.600 0.240 0.000 0.996 39 E CA 1.155 57.735 56.400 0.301 0.000 0.832 39 E CB -0.334 29.544 29.700 0.296 0.000 0.756 39 E HN 0.232 nan 8.360 nan 0.000 0.491 40 N N 0.380 119.117 118.700 0.061 0.000 2.453 40 N HA -0.109 4.631 4.740 -0.000 0.000 0.183 40 N C 0.505 175.778 175.510 -0.396 0.000 1.041 40 N CA 0.807 53.717 53.050 -0.232 0.000 0.900 40 N CB -0.324 37.888 38.487 -0.459 0.000 0.961 40 N HN 0.373 nan 8.380 nan 0.000 0.443 41 Y N -0.008 120.373 120.300 0.135 0.000 2.493 41 Y HA 0.339 4.889 4.550 0.000 0.000 0.275 41 Y C 0.506 176.489 175.900 0.137 0.000 1.183 41 Y CA -0.263 57.927 58.100 0.150 0.000 1.258 41 Y CB 0.027 38.659 38.460 0.286 0.000 1.108 41 Y HN -0.133 nan 8.280 nan 0.000 0.521 42 L N 0.124 121.467 121.223 0.199 0.000 2.360 42 L HA 0.391 4.731 4.340 -0.000 0.000 0.271 42 L C 0.693 177.625 176.870 0.104 0.000 1.057 42 L CA -1.031 53.913 54.840 0.172 0.000 0.803 42 L CB 1.305 43.492 42.059 0.212 0.000 1.207 42 L HN 0.076 nan 8.230 nan 0.000 0.445 43 S N -0.748 114.998 115.700 0.076 0.000 2.600 43 S HA 0.071 4.541 4.470 -0.000 0.000 0.265 43 S C 0.453 175.094 174.600 0.068 0.000 1.325 43 S CA -0.701 57.522 58.200 0.038 0.000 1.002 43 S CB 1.006 64.220 63.200 0.024 0.000 0.921 43 S HN 0.582 nan 8.310 nan 0.000 0.554 44 D N 1.175 121.590 120.400 0.025 0.000 2.144 44 D HA -0.071 4.569 4.640 -0.000 0.000 0.199 44 D C 1.739 178.095 176.300 0.093 0.000 0.984 44 D CA 1.472 55.491 54.000 0.033 0.000 0.834 44 D CB -0.365 40.425 40.800 -0.017 0.000 0.955 44 D HN 0.716 nan 8.370 nan 0.000 0.465 45 E N 0.594 120.829 120.200 0.060 0.000 2.051 45 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 45 E C 1.619 178.256 176.600 0.060 0.000 0.991 45 E CA 0.994 57.426 56.400 0.053 0.000 0.799 45 E CB -0.132 29.585 29.700 0.028 0.000 0.748 45 E HN 0.181 nan 8.360 nan 0.000 0.449 46 D N -0.628 119.808 120.400 0.059 0.000 2.178 46 D HA -0.102 4.538 4.640 -0.000 0.000 0.202 46 D C 1.538 177.846 176.300 0.012 0.000 0.974 46 D CA 0.467 54.480 54.000 0.022 0.000 0.841 46 D CB -0.202 40.610 40.800 0.020 0.000 0.953 46 D HN 0.107 nan 8.370 nan 0.000 0.478 47 F N 1.543 121.473 119.950 -0.034 0.000 2.102 47 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 47 F C 2.231 178.050 175.800 0.033 0.000 1.105 47 F CA 1.356 59.361 58.000 0.008 0.000 1.239 47 F CB 0.137 39.162 39.000 0.042 0.000 0.991 47 F HN -0.217 nan 8.300 nan 0.000 0.474 48 K N 0.230 120.812 120.400 0.303 0.000 2.097 48 K HA -0.137 4.182 4.320 -0.000 0.000 0.205 48 K C 2.138 178.775 176.600 0.061 0.000 1.050 48 K CA 1.081 57.493 56.287 0.208 0.000 0.938 48 K CB -0.317 32.279 32.500 0.160 0.000 0.718 48 K HN 0.339 nan 8.250 nan 0.000 0.442 49 A N 0.531 123.352 122.820 0.001 0.000 1.873 49 A HA -0.106 4.213 4.320 -0.000 0.000 0.215 49 A C 2.165 179.671 177.584 -0.130 0.000 1.186 49 A CA 1.518 53.527 52.037 -0.048 0.000 0.616 49 A CB -0.656 18.316 19.000 -0.047 0.000 0.823 49 A HN 0.229 nan 8.150 nan 0.000 0.442 50 V N -1.686 118.060 119.914 -0.280 0.000 2.591 50 V HA -0.040 4.080 4.120 -0.000 0.000 0.249 50 V C 1.765 177.538 176.094 -0.534 0.000 1.053 50 V CA 1.599 63.614 62.300 -0.475 0.000 1.068 50 V CB -0.485 30.902 31.823 -0.726 0.000 0.689 50 V HN 0.508 nan 8.190 nan 0.000 0.462 51 F N 0.480 120.286 119.950 -0.240 0.000 2.731 51 F HA 0.483 5.010 4.527 -0.000 0.000 0.298 51 F C 1.867 177.640 175.800 -0.044 0.000 1.106 51 F CA 0.401 58.284 58.000 -0.195 0.000 1.329 51 F CB -0.175 38.548 39.000 -0.462 0.000 1.100 51 F HN 0.242 nan 8.300 nan 0.000 0.592 52 G N 1.393 110.261 108.800 0.114 0.000 2.148 52 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 52 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 52 G C 0.168 175.156 174.900 0.148 0.000 0.981 52 G CA 0.579 45.745 45.100 0.109 0.000 0.670 52 G HN 0.412 nan 8.290 nan 0.000 0.528 53 M N -2.015 117.718 119.600 0.222 0.000 2.833 53 M HA 0.663 5.143 4.480 -0.000 0.000 0.270 53 M C 0.048 176.563 176.300 0.357 0.000 1.209 53 M CA -0.352 55.092 55.300 0.240 0.000 0.826 53 M CB 0.864 33.605 32.600 0.235 0.000 1.657 53 M HN 0.638 nan 8.290 nan 0.000 0.492 54 T N -1.320 113.385 114.554 0.252 0.000 2.788 54 T HA 0.435 4.784 4.350 -0.000 0.000 0.287 54 T C 0.827 175.606 174.700 0.131 0.000 1.007 54 T CA -0.446 61.759 62.100 0.176 0.000 1.005 54 T CB 1.162 70.063 68.868 0.055 0.000 1.012 54 T HN 0.826 nan 8.240 nan 0.000 0.530 55 R N 0.356 120.680 120.500 -0.294 0.000 2.096 55 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 55 R C 2.949 179.209 176.300 -0.068 0.000 1.127 55 R CA 1.623 57.450 56.100 -0.455 0.000 0.968 55 R CB -0.601 29.296 30.300 -0.672 0.000 0.861 55 R HN 0.883 nan 8.270 nan 0.000 0.440 56 S N 0.633 116.303 115.700 -0.050 0.000 2.383 56 S HA -0.085 4.385 4.470 -0.000 0.000 0.227 56 S C 2.216 176.841 174.600 0.041 0.000 1.026 56 S CA 0.938 59.133 58.200 -0.007 0.000 0.981 56 S CB -0.148 63.041 63.200 -0.018 0.000 0.818 56 S HN 0.361 nan 8.310 nan 0.000 0.472 57 A N 1.285 124.154 122.820 0.081 0.000 1.873 57 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 57 A C 1.958 179.617 177.584 0.125 0.000 1.186 57 A CA 1.225 53.317 52.037 0.092 0.000 0.616 57 A CB -1.152 17.916 19.000 0.114 0.000 0.823 57 A HN 0.520 nan 8.150 nan 0.000 0.442 58 F N 1.157 121.135 119.950 0.047 0.000 2.161 58 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 58 F C 2.446 178.225 175.800 -0.034 0.000 1.089 58 F CA 1.252 59.266 58.000 0.023 0.000 1.282 58 F CB -0.209 38.896 39.000 0.175 0.000 1.010 58 F HN 0.242 nan 8.300 nan 0.000 0.485 59 A N -0.265 122.640 122.820 0.141 0.000 2.070 59 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 59 A C 1.826 179.369 177.584 -0.068 0.000 1.159 59 A CA 1.869 53.920 52.037 0.024 0.000 0.656 59 A CB -0.988 18.034 19.000 0.037 0.000 0.800 59 A HN 0.642 nan 8.150 nan 0.000 0.453 60 N N -0.854 117.802 118.700 -0.073 0.000 2.353 60 N HA 0.217 4.957 4.740 -0.000 0.000 0.185 60 N C -0.232 175.185 175.510 -0.154 0.000 1.098 60 N CA -0.351 52.646 53.050 -0.089 0.000 0.872 60 N CB 0.113 38.570 38.487 -0.051 0.000 0.970 60 N HN 0.388 nan 8.380 nan 0.000 0.467 61 L N 1.837 122.908 121.223 -0.253 0.000 2.452 61 L HA 0.247 4.587 4.340 -0.000 0.000 0.267 61 L C -2.079 174.562 176.870 -0.382 0.000 1.188 61 L CA -1.729 52.896 54.840 -0.357 0.000 0.821 61 L CB 0.078 41.815 42.059 -0.537 0.000 1.102 61 L HN -0.230 nan 8.230 nan 0.000 0.470 62 P HA -0.055 nan 4.420 nan 0.000 0.269 62 P C 0.432 177.457 177.300 -0.458 0.000 1.209 62 P CA -0.317 62.539 63.100 -0.407 0.000 0.776 62 P CB 0.601 31.940 31.700 -0.603 0.000 0.876 63 L N 4.704 125.798 121.223 -0.214 0.000 2.043 63 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 63 L C 1.908 178.719 176.870 -0.098 0.000 1.075 63 L CA 1.689 56.449 54.840 -0.134 0.000 0.752 63 L CB -1.455 40.606 42.059 0.003 0.000 0.891 63 L HN 0.590 nan 8.230 nan 0.000 0.432 64 W N -0.404 120.861 121.300 -0.059 0.000 2.350 64 W HA -0.224 4.436 4.660 -0.001 0.000 0.289 64 W C 1.960 178.435 176.519 -0.072 0.000 1.215 64 W CA 1.092 58.406 57.345 -0.052 0.000 1.236 64 W CB -0.926 28.508 29.460 -0.044 0.000 1.130 64 W HN 0.209 nan 8.180 nan 0.000 0.541 65 K N 1.119 121.011 120.400 -0.846 0.000 2.116 65 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 65 K C 2.296 178.629 176.600 -0.445 0.000 1.052 65 K CA 1.824 57.621 56.287 -0.817 0.000 0.952 65 K CB -0.636 31.185 32.500 -1.132 0.000 0.729 65 K HN 0.228 nan 8.250 nan 0.000 0.446 66 Q N 0.006 119.504 119.800 -0.505 0.000 2.050 66 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 66 Q C 2.201 178.164 176.000 -0.062 0.000 0.980 66 Q CA 1.716 57.196 55.803 -0.538 0.000 0.840 66 Q CB -0.099 28.263 28.738 -0.626 0.000 0.898 66 Q HN 0.448 nan 8.270 nan 0.000 0.424 67 Q N 0.439 120.248 119.800 0.014 0.000 2.079 67 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 67 Q C 1.735 177.749 176.000 0.024 0.000 0.974 67 Q CA 1.156 57.041 55.803 0.137 0.000 0.840 67 Q CB -0.200 28.613 28.738 0.127 0.000 0.898 67 Q HN 0.479 nan 8.270 nan 0.000 0.430 68 N N 0.356 119.067 118.700 0.018 0.000 2.120 68 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 68 N C 1.736 177.289 175.510 0.071 0.000 1.024 68 N CA 0.541 53.610 53.050 0.033 0.000 0.852 68 N CB -0.022 38.525 38.487 0.099 0.000 1.003 68 N HN 0.050 nan 8.380 nan 0.000 0.424 69 L N 2.020 123.300 121.223 0.095 0.000 2.046 69 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 69 L C 1.907 178.986 176.870 0.349 0.000 1.077 69 L CA 1.705 56.671 54.840 0.210 0.000 0.747 69 L CB -0.397 41.801 42.059 0.231 0.000 0.896 69 L HN 0.024 nan 8.230 nan 0.000 0.432 70 K N -0.783 119.834 120.400 0.361 0.000 2.057 70 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 70 K C 2.076 178.873 176.600 0.329 0.000 1.049 70 K CA 1.582 58.140 56.287 0.452 0.000 0.931 70 K CB -0.127 32.677 32.500 0.507 0.000 0.714 70 K HN 0.286 nan 8.250 nan 0.000 0.440 71 K N 1.014 121.532 120.400 0.195 0.000 2.057 71 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 71 K C 2.003 178.656 176.600 0.087 0.000 1.049 71 K CA 1.538 57.876 56.287 0.085 0.000 0.931 71 K CB -0.033 32.394 32.500 -0.122 0.000 0.714 71 K HN 0.203 nan 8.250 nan 0.000 0.440 72 E N 0.618 120.871 120.200 0.088 0.000 2.153 72 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 72 E C 1.272 177.909 176.600 0.062 0.000 0.988 72 E CA 0.883 57.325 56.400 0.070 0.000 0.811 72 E CB 0.190 29.935 29.700 0.075 0.000 0.746 72 E HN 0.093 nan 8.360 nan 0.000 0.466 73 K N -0.508 119.944 120.400 0.088 0.000 2.417 73 K HA 0.119 4.438 4.320 -0.000 0.000 0.196 73 K C 0.853 177.463 176.600 0.017 0.000 1.023 73 K CA 0.609 56.903 56.287 0.011 0.000 1.122 73 K CB 0.885 33.333 32.500 -0.087 0.000 0.850 73 K HN 0.235 nan 8.250 nan 0.000 0.521 74 G N 1.765 110.608 108.800 0.071 0.000 2.176 74 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 74 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 74 G C 0.395 175.351 174.900 0.095 0.000 1.024 74 G CA 0.213 45.357 45.100 0.073 0.000 0.755 74 G HN 0.367 nan 8.290 nan 0.000 0.507 75 L N -1.217 120.100 121.223 0.158 0.000 3.014 75 L HA 0.483 4.823 4.340 -0.000 0.000 0.263 75 L C 1.034 178.049 176.870 0.240 0.000 1.207 75 L CA -0.667 54.279 54.840 0.177 0.000 1.017 75 L CB 0.079 42.254 42.059 0.194 0.000 1.360 75 L HN 0.247 nan 8.230 nan 0.000 0.560 76 F N 0.000 120.014 119.950 0.106 0.000 2.286 76 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 76 F CA 0.000 58.060 58.000 0.101 0.000 1.383 76 F CB 0.000 39.054 39.000 0.090 0.000 1.145 76 F HN 0.000 nan 8.300 nan 0.000 0.574