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 2rjx_1_A DATA FIRST_RESID 10 DATA SEQUENCE PTKLETFPLD VLVNTAAEDL PRGVDPSRKE NHLSDEDFKA 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 0.000 177.229 177.300 -0.119 0.000 1.155 10 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 10 P CB 0.000 31.674 31.700 -0.044 0.000 0.726 11 T N 1.482 115.978 114.554 -0.096 0.000 2.753 11 T HA 0.292 4.643 4.350 0.001 0.000 0.297 11 T C -0.135 174.487 174.700 -0.130 0.000 0.981 11 T CA -0.453 61.587 62.100 -0.100 0.000 0.956 11 T CB 1.541 70.370 68.868 -0.066 0.000 0.936 11 T HN 0.096 nan 8.240 nan 0.000 0.463 12 K N 4.860 125.172 120.400 -0.147 0.000 2.412 12 K HA 0.281 4.602 4.320 0.001 0.000 0.281 12 K C -0.410 176.111 176.600 -0.132 0.000 1.027 12 K CA -0.115 56.080 56.287 -0.154 0.000 0.989 12 K CB 0.337 32.756 32.500 -0.135 0.000 0.935 12 K HN 0.517 nan 8.250 nan 0.000 0.475 13 L N 1.992 123.102 121.223 -0.188 0.000 2.793 13 L HA 0.339 4.680 4.340 0.001 0.000 0.242 13 L C 0.364 177.225 176.870 -0.016 0.000 1.315 13 L CA -1.000 53.762 54.840 -0.130 0.000 1.263 13 L CB 0.319 42.225 42.059 -0.255 0.000 2.076 13 L HN 0.702 nan 8.230 nan 0.000 0.575 14 E N 0.462 120.746 120.200 0.141 0.000 2.465 14 E HA 0.008 4.359 4.350 0.001 0.000 0.260 14 E C -1.037 175.643 176.600 0.132 0.000 0.980 14 E CA -0.208 56.261 56.400 0.114 0.000 0.927 14 E CB 0.650 30.451 29.700 0.169 0.000 0.934 14 E HN 0.358 nan 8.360 nan 0.000 0.459 15 T N 4.534 119.015 114.554 -0.123 0.000 2.869 15 T HA 0.360 4.711 4.350 0.001 0.000 0.295 15 T C -0.692 173.746 174.700 -0.436 0.000 0.987 15 T CA 0.066 62.097 62.100 -0.114 0.000 1.109 15 T CB 0.163 68.970 68.868 -0.100 0.000 0.932 15 T HN 0.270 nan 8.240 nan 0.000 0.518 16 F N 2.009 122.013 119.950 0.090 0.000 2.601 16 F HA 0.428 4.956 4.527 0.001 0.000 0.309 16 F C -2.306 173.520 175.800 0.044 0.000 1.089 16 F CA -2.550 55.481 58.000 0.051 0.000 0.940 16 F CB 1.667 40.684 39.000 0.028 0.000 1.273 16 F HN 0.336 nan 8.300 nan 0.000 0.450 17 P HA 0.015 nan 4.420 nan 0.000 0.267 17 P C 0.701 178.067 177.300 0.109 0.000 1.200 17 P CA -0.145 63.022 63.100 0.112 0.000 0.772 17 P CB 0.685 32.436 31.700 0.085 0.000 0.855 18 L N 3.459 124.721 121.223 0.065 0.000 2.043 18 L HA -0.220 4.121 4.340 0.001 0.000 0.212 18 L C 1.821 178.710 176.870 0.031 0.000 1.075 18 L CA 2.126 56.990 54.840 0.040 0.000 0.752 18 L CB -1.253 40.806 42.059 -0.001 0.000 0.891 18 L HN 0.512 nan 8.230 nan 0.000 0.432 19 D N -1.295 119.121 120.400 0.026 0.000 2.144 19 D HA -0.186 4.454 4.640 0.001 0.000 0.199 19 D C 1.915 178.226 176.300 0.018 0.000 0.984 19 D CA 1.741 55.751 54.000 0.016 0.000 0.834 19 D CB -0.530 40.279 40.800 0.014 0.000 0.955 19 D HN 0.347 nan 8.370 nan 0.000 0.465 20 V N 1.278 121.214 119.914 0.036 0.000 2.343 20 V HA -0.219 3.902 4.120 0.001 0.000 0.247 20 V C 2.818 178.901 176.094 -0.019 0.000 1.051 20 V CA 1.197 63.506 62.300 0.015 0.000 1.036 20 V CB -0.497 31.361 31.823 0.058 0.000 0.654 20 V HN 0.218 nan 8.190 nan 0.000 0.451 21 L N -0.666 120.562 121.223 0.009 0.000 2.141 21 L HA -0.091 4.250 4.340 0.001 0.000 0.209 21 L C 2.312 179.180 176.870 -0.005 0.000 1.094 21 L CA 0.874 55.711 54.840 -0.005 0.000 0.763 21 L CB -0.548 41.541 42.059 0.050 0.000 0.908 21 L HN 0.191 nan 8.230 nan 0.000 0.437 22 V N -0.446 119.470 119.914 0.004 0.000 2.649 22 V HA -0.062 4.059 4.120 0.001 0.000 0.248 22 V C 1.439 177.531 176.094 -0.004 0.000 1.054 22 V CA 1.167 63.469 62.300 0.003 0.000 1.073 22 V CB -0.327 31.497 31.823 0.002 0.000 0.699 22 V HN 0.478 nan 8.190 nan 0.000 0.463 23 N N -0.639 118.055 118.700 -0.009 0.000 2.205 23 N HA 0.079 4.820 4.740 0.001 0.000 0.201 23 N C 0.295 175.792 175.510 -0.021 0.000 1.128 23 N CA 0.179 53.222 53.050 -0.011 0.000 0.867 23 N CB 0.807 39.290 38.487 -0.007 0.000 0.996 23 N HN 0.352 nan 8.380 nan 0.000 0.503 24 T N 0.695 115.229 114.554 -0.034 0.000 2.794 24 T HA 0.557 4.908 4.350 0.001 0.000 0.280 24 T C 0.279 174.948 174.700 -0.053 0.000 0.987 24 T CA -0.685 61.386 62.100 -0.049 0.000 0.993 24 T CB 2.129 70.952 68.868 -0.076 0.000 0.939 24 T HN 0.139 nan 8.240 nan 0.000 0.449 25 A N 2.243 125.035 122.820 -0.047 0.000 2.483 25 A HA 0.548 4.869 4.320 0.001 0.000 0.238 25 A C 1.755 179.302 177.584 -0.062 0.000 1.070 25 A CA 0.094 52.103 52.037 -0.045 0.000 0.770 25 A CB -0.301 18.677 19.000 -0.037 0.000 1.008 25 A HN 1.091 nan 8.150 nan 0.000 0.497 26 A N 1.293 124.076 122.820 -0.061 0.000 1.903 26 A HA -0.213 4.108 4.320 0.001 0.000 0.219 26 A C 1.889 179.428 177.584 -0.075 0.000 1.191 26 A CA 1.999 53.992 52.037 -0.073 0.000 0.638 26 A CB -0.558 18.402 19.000 -0.067 0.000 0.823 26 A HN 0.979 nan 8.150 nan 0.000 0.451 27 E N -0.451 119.713 120.200 -0.060 0.000 2.418 27 E HA -0.163 4.188 4.350 0.001 0.000 0.197 27 E C 0.000 176.563 176.600 -0.063 0.000 1.026 27 E CA 1.293 57.660 56.400 -0.056 0.000 0.862 27 E CB -0.361 29.315 29.700 -0.041 0.000 0.799 27 E HN 0.538 nan 8.360 nan 0.000 0.518 28 D N 0.740 121.098 120.400 -0.071 0.000 2.369 28 D HA 0.211 4.852 4.640 0.001 0.000 0.211 28 D C 0.528 176.761 176.300 -0.112 0.000 1.077 28 D CA -0.087 53.868 54.000 -0.075 0.000 0.842 28 D CB 0.325 41.089 40.800 -0.061 0.000 0.947 28 D HN 0.164 nan 8.370 nan 0.000 0.509 29 L N 1.321 122.458 121.223 -0.143 0.000 2.464 29 L HA 0.215 4.555 4.340 0.001 0.000 0.264 29 L C -1.710 175.004 176.870 -0.261 0.000 1.199 29 L CA -1.532 53.172 54.840 -0.227 0.000 0.818 29 L CB -0.097 41.816 42.059 -0.243 0.000 1.102 29 L HN -0.230 nan 8.230 nan 0.000 0.473 30 P HA 0.015 nan 4.420 nan 0.000 0.269 30 P C -0.696 176.462 177.300 -0.236 0.000 1.217 30 P CA -0.348 62.529 63.100 -0.372 0.000 0.783 30 P CB 0.362 31.567 31.700 -0.825 0.000 0.898 31 R N 1.389 121.832 120.500 -0.094 0.000 2.585 31 R HA 0.221 4.562 4.340 0.001 0.000 0.275 31 R C 1.161 177.450 176.300 -0.018 0.000 1.018 31 R CA 1.269 57.346 56.100 -0.039 0.000 1.072 31 R CB -0.816 29.490 30.300 0.009 0.000 0.953 31 R HN 0.807 nan 8.270 nan 0.000 0.419 32 G N 2.260 111.052 108.800 -0.013 0.000 2.225 32 G HA2 -0.265 3.695 3.960 0.001 0.000 0.254 32 G HA3 -0.265 3.695 3.960 0.001 0.000 0.254 32 G C -0.178 174.724 174.900 0.003 0.000 0.988 32 G CA 0.120 45.242 45.100 0.038 0.000 0.625 32 G HN 0.543 nan 8.290 nan 0.000 0.527 33 V N 2.115 121.912 119.914 -0.195 0.000 2.385 33 V HA 0.451 4.572 4.120 0.001 0.000 0.269 33 V C 0.030 176.023 176.094 -0.169 0.000 1.043 33 V CA -0.604 61.443 62.300 -0.422 0.000 0.906 33 V CB 1.650 33.059 31.823 -0.690 0.000 0.995 33 V HN 0.355 nan 8.190 nan 0.000 0.467 34 D N 7.334 127.730 120.400 -0.007 0.000 2.316 34 D HA 0.273 4.914 4.640 0.001 0.000 0.245 34 D C -1.723 174.577 176.300 0.000 0.000 1.171 34 D CA -2.075 51.935 54.000 0.018 0.000 0.856 34 D CB 2.307 43.153 40.800 0.077 0.000 1.090 34 D HN 0.207 nan 8.370 nan 0.000 0.476 35 P HA -0.093 nan 4.420 nan 0.000 0.225 35 P C 0.970 178.235 177.300 -0.058 0.000 1.148 35 P CA 0.834 63.898 63.100 -0.061 0.000 0.779 35 P CB 0.199 31.848 31.700 -0.086 0.000 0.780 36 S N -2.017 113.657 115.700 -0.043 0.000 2.575 36 S HA 0.146 4.617 4.470 0.001 0.000 0.215 36 S C 1.136 175.759 174.600 0.038 0.000 0.966 36 S CA -0.164 58.003 58.200 -0.056 0.000 0.911 36 S CB -0.282 62.883 63.200 -0.058 0.000 0.780 36 S HN -0.012 nan 8.310 nan 0.000 0.514 37 R N 0.699 121.250 120.500 0.085 0.000 2.688 37 R HA 0.327 4.668 4.340 0.001 0.000 0.396 37 R C 0.247 176.669 176.300 0.204 0.000 1.081 37 R CA -0.179 56.003 56.100 0.136 0.000 1.093 37 R CB 0.123 30.496 30.300 0.122 0.000 1.338 37 R HN 0.334 nan 8.270 nan 0.000 0.613 38 K N 1.279 121.790 120.400 0.185 0.000 2.152 38 K HA -0.189 4.131 4.320 0.001 0.000 0.206 38 K C 1.791 178.541 176.600 0.251 0.000 1.048 38 K CA 1.623 58.046 56.287 0.227 0.000 0.933 38 K CB 0.245 32.829 32.500 0.139 0.000 0.721 38 K HN 0.286 nan 8.250 nan 0.000 0.447 39 E N 1.108 121.435 120.200 0.211 0.000 2.204 39 E HA -0.207 4.144 4.350 0.001 0.000 0.195 39 E C 1.006 177.748 176.600 0.237 0.000 0.990 39 E CA 1.164 57.715 56.400 0.251 0.000 0.821 39 E CB -0.291 29.452 29.700 0.071 0.000 0.750 39 E HN 0.227 nan 8.360 nan 0.000 0.477 40 N N 0.639 119.392 118.700 0.087 0.000 2.512 40 N HA -0.073 4.668 4.740 0.001 0.000 0.183 40 N C 0.944 176.306 175.510 -0.246 0.000 1.073 40 N CA 0.689 53.674 53.050 -0.109 0.000 0.911 40 N CB -0.207 38.163 38.487 -0.195 0.000 0.964 40 N HN 0.425 nan 8.380 nan 0.000 0.447 41 H N -0.509 118.649 119.070 0.146 0.000 2.549 41 H HA 0.241 4.797 4.556 0.001 0.000 0.279 41 H C 0.348 175.779 175.328 0.172 0.000 1.018 41 H CA -0.172 55.984 56.048 0.180 0.000 1.175 41 H CB 1.017 30.930 29.762 0.251 0.000 1.485 41 H HN 0.082 nan 8.280 nan 0.000 0.543 42 L N 2.092 123.454 121.223 0.232 0.000 2.395 42 L HA 0.097 4.438 4.340 0.001 0.000 0.269 42 L C 0.963 177.921 176.870 0.147 0.000 1.133 42 L CA -0.460 54.504 54.840 0.206 0.000 0.812 42 L CB 1.049 43.267 42.059 0.265 0.000 1.125 42 L HN 0.155 nan 8.230 nan 0.000 0.452 43 S N 0.101 115.864 115.700 0.105 0.000 2.584 43 S HA 0.030 4.501 4.470 0.001 0.000 0.270 43 S C 0.557 175.210 174.600 0.089 0.000 1.346 43 S CA -0.733 57.504 58.200 0.060 0.000 1.018 43 S CB 0.987 64.208 63.200 0.036 0.000 0.899 43 S HN 0.584 nan 8.310 nan 0.000 0.542 44 D N 0.787 121.214 120.400 0.046 0.000 2.123 44 D HA -0.139 4.502 4.640 0.001 0.000 0.196 44 D C 1.759 178.123 176.300 0.106 0.000 0.992 44 D CA 1.753 55.787 54.000 0.056 0.000 0.833 44 D CB -0.353 40.451 40.800 0.006 0.000 0.954 44 D HN 0.878 nan 8.370 nan 0.000 0.455 45 E N 0.315 120.556 120.200 0.068 0.000 2.051 45 E HA -0.187 4.164 4.350 0.001 0.000 0.192 45 E C 1.249 177.887 176.600 0.062 0.000 0.991 45 E CA 1.155 57.589 56.400 0.056 0.000 0.799 45 E CB 0.165 29.883 29.700 0.029 0.000 0.748 45 E HN 0.089 nan 8.360 nan 0.000 0.449 46 D N -0.176 120.263 120.400 0.065 0.000 2.144 46 D HA -0.143 4.498 4.640 0.001 0.000 0.200 46 D C 1.617 177.937 176.300 0.034 0.000 0.978 46 D CA 0.666 54.685 54.000 0.032 0.000 0.833 46 D CB -0.386 40.436 40.800 0.036 0.000 0.961 46 D HN 0.198 nan 8.370 nan 0.000 0.470 47 F N 1.753 121.704 119.950 0.001 0.000 2.095 47 F HA -0.184 4.344 4.527 0.001 0.000 0.298 47 F C 2.272 178.110 175.800 0.063 0.000 1.104 47 F CA 1.539 59.578 58.000 0.066 0.000 1.232 47 F CB 0.067 39.114 39.000 0.077 0.000 0.987 47 F HN -0.202 nan 8.300 nan 0.000 0.475 48 K N 0.199 120.765 120.400 0.277 0.000 2.057 48 K HA -0.175 4.146 4.320 0.001 0.000 0.207 48 K C 2.150 178.765 176.600 0.026 0.000 1.049 48 K CA 1.233 57.623 56.287 0.172 0.000 0.931 48 K CB -0.387 32.196 32.500 0.138 0.000 0.714 48 K HN 0.337 nan 8.250 nan 0.000 0.440 49 A N 0.507 123.314 122.820 -0.022 0.000 1.930 49 A HA -0.071 4.250 4.320 0.001 0.000 0.217 49 A C 2.179 179.658 177.584 -0.175 0.000 1.175 49 A CA 1.390 53.382 52.037 -0.074 0.000 0.627 49 A CB -0.369 18.594 19.000 -0.062 0.000 0.815 49 A HN 0.172 nan 8.150 nan 0.000 0.443 50 V N -1.816 117.905 119.914 -0.323 0.000 2.407 50 V HA -0.107 4.014 4.120 0.001 0.000 0.245 50 V C 2.006 177.652 176.094 -0.747 0.000 1.041 50 V CA 1.721 63.654 62.300 -0.611 0.000 1.040 50 V CB -0.745 30.508 31.823 -0.950 0.000 0.671 50 V HN 0.554 nan 8.190 nan 0.000 0.455 51 F N 0.176 119.921 119.950 -0.342 0.000 2.717 51 F HA 0.467 4.995 4.527 0.001 0.000 0.295 51 F C 1.891 177.620 175.800 -0.119 0.000 1.117 51 F CA 0.359 58.178 58.000 -0.303 0.000 1.361 51 F CB -0.573 38.041 39.000 -0.643 0.000 1.112 51 F HN 0.232 nan 8.300 nan 0.000 0.594 52 G N 2.023 110.860 108.800 0.061 0.000 2.305 52 G HA2 -0.289 3.672 3.960 0.001 0.000 0.287 52 G HA3 -0.289 3.672 3.960 0.001 0.000 0.287 52 G C 0.026 175.008 174.900 0.137 0.000 1.036 52 G CA 0.807 45.958 45.100 0.085 0.000 0.887 52 G HN 0.451 nan 8.290 nan 0.000 0.505 53 M N -2.643 117.086 119.600 0.214 0.000 2.833 53 M HA 0.679 5.159 4.480 0.001 0.000 0.270 53 M C 0.094 176.599 176.300 0.342 0.000 1.209 53 M CA -0.479 54.959 55.300 0.231 0.000 0.826 53 M CB 0.846 33.580 32.600 0.223 0.000 1.657 53 M HN 0.638 nan 8.290 nan 0.000 0.492 54 T N -1.269 113.426 114.554 0.234 0.000 2.813 54 T HA 0.409 4.760 4.350 0.001 0.000 0.297 54 T C 0.738 175.544 174.700 0.178 0.000 1.036 54 T CA -0.373 61.822 62.100 0.160 0.000 1.044 54 T CB 1.081 69.984 68.868 0.060 0.000 0.993 54 T HN 0.835 nan 8.240 nan 0.000 0.535 55 R N 0.453 120.851 120.500 -0.171 0.000 2.096 55 R HA -0.059 4.282 4.340 0.001 0.000 0.235 55 R C 2.856 179.145 176.300 -0.017 0.000 1.127 55 R CA 1.310 57.196 56.100 -0.358 0.000 0.968 55 R CB -0.666 29.260 30.300 -0.624 0.000 0.861 55 R HN 0.739 nan 8.270 nan 0.000 0.440 56 S N 0.516 116.201 115.700 -0.024 0.000 2.368 56 S HA -0.103 4.368 4.470 0.001 0.000 0.224 56 S C 2.068 176.693 174.600 0.041 0.000 1.029 56 S CA 1.091 59.294 58.200 0.004 0.000 0.988 56 S CB -0.086 63.107 63.200 -0.013 0.000 0.838 56 S HN 0.425 nan 8.310 nan 0.000 0.462 57 A N 0.698 123.563 122.820 0.074 0.000 1.877 57 A HA -0.026 4.295 4.320 0.001 0.000 0.216 57 A C 1.989 179.620 177.584 0.079 0.000 1.186 57 A CA 1.681 53.762 52.037 0.073 0.000 0.620 57 A CB -1.187 17.874 19.000 0.102 0.000 0.822 57 A HN 0.664 nan 8.150 nan 0.000 0.443 58 F N 0.974 120.937 119.950 0.022 0.000 2.095 58 F HA -0.096 4.432 4.527 0.001 0.000 0.298 58 F C 2.487 178.245 175.800 -0.071 0.000 1.104 58 F CA 1.395 59.374 58.000 -0.035 0.000 1.232 58 F CB -0.344 38.681 39.000 0.042 0.000 0.987 58 F HN 0.233 nan 8.300 nan 0.000 0.475 59 A N -0.197 122.673 122.820 0.083 0.000 2.070 59 A HA -0.189 4.132 4.320 0.001 0.000 0.220 59 A C 1.804 179.324 177.584 -0.105 0.000 1.159 59 A CA 1.804 53.830 52.037 -0.019 0.000 0.656 59 A CB -1.052 17.973 19.000 0.042 0.000 0.800 59 A HN 0.650 nan 8.150 nan 0.000 0.453 60 N N -0.803 117.837 118.700 -0.100 0.000 2.412 60 N HA 0.212 4.953 4.740 0.001 0.000 0.184 60 N C -0.147 175.276 175.510 -0.145 0.000 1.101 60 N CA -0.356 52.638 53.050 -0.094 0.000 0.881 60 N CB 0.088 38.544 38.487 -0.051 0.000 0.969 60 N HN 0.393 nan 8.380 nan 0.000 0.459 61 L N 1.650 122.721 121.223 -0.253 0.000 2.464 61 L HA 0.245 4.586 4.340 0.001 0.000 0.264 61 L C -2.042 174.639 176.870 -0.315 0.000 1.199 61 L CA -1.745 52.903 54.840 -0.320 0.000 0.818 61 L CB 0.092 41.845 42.059 -0.509 0.000 1.102 61 L HN -0.220 nan 8.230 nan 0.000 0.473 62 P HA -0.039 nan 4.420 nan 0.000 0.269 62 P C 0.420 177.526 177.300 -0.323 0.000 1.215 62 P CA -0.360 62.619 63.100 -0.201 0.000 0.780 62 P CB 0.602 32.270 31.700 -0.054 0.000 0.898 63 L N 4.095 125.237 121.223 -0.135 0.000 2.043 63 L HA -0.148 4.192 4.340 0.001 0.000 0.212 63 L C 1.958 178.750 176.870 -0.130 0.000 1.075 63 L CA 1.732 56.505 54.840 -0.112 0.000 0.752 63 L CB -1.392 40.674 42.059 0.011 0.000 0.891 63 L HN 0.596 nan 8.230 nan 0.000 0.432 64 W N -0.222 121.032 121.300 -0.076 0.000 2.350 64 W HA -0.253 4.408 4.660 0.001 0.000 0.289 64 W C 1.998 178.457 176.519 -0.100 0.000 1.215 64 W CA 1.290 58.585 57.345 -0.083 0.000 1.236 64 W CB -0.971 28.450 29.460 -0.066 0.000 1.130 64 W HN 0.197 nan 8.180 nan 0.000 0.541 65 K N 1.009 120.556 120.400 -1.422 0.000 2.076 65 K HA -0.123 4.198 4.320 0.001 0.000 0.204 65 K C 2.346 178.554 176.600 -0.655 0.000 1.051 65 K CA 1.936 57.404 56.287 -1.365 0.000 0.949 65 K CB -0.748 30.863 32.500 -1.482 0.000 0.726 65 K HN 0.220 nan 8.250 nan 0.000 0.443 66 Q N 0.078 119.504 119.800 -0.623 0.000 2.061 66 Q HA -0.201 4.140 4.340 0.001 0.000 0.204 66 Q C 2.222 178.153 176.000 -0.115 0.000 0.984 66 Q CA 1.879 57.345 55.803 -0.560 0.000 0.846 66 Q CB -0.098 28.267 28.738 -0.621 0.000 0.902 66 Q HN 0.463 nan 8.270 nan 0.000 0.421 67 Q N 0.129 119.852 119.800 -0.127 0.000 2.079 67 Q HA -0.139 4.202 4.340 0.001 0.000 0.200 67 Q C 1.793 177.688 176.000 -0.176 0.000 0.974 67 Q CA 1.050 56.779 55.803 -0.124 0.000 0.840 67 Q CB -0.078 28.502 28.738 -0.264 0.000 0.898 67 Q HN 0.354 nan 8.270 nan 0.000 0.430 68 N N 0.782 119.400 118.700 -0.136 0.000 2.120 68 N HA -0.100 4.641 4.740 0.001 0.000 0.188 68 N C 1.784 177.298 175.510 0.008 0.000 1.024 68 N CA 0.922 53.935 53.050 -0.060 0.000 0.852 68 N CB -0.235 38.266 38.487 0.022 0.000 1.003 68 N HN 0.177 nan 8.380 nan 0.000 0.424 69 L N 0.724 121.973 121.223 0.043 0.000 2.046 69 L HA -0.125 4.215 4.340 0.001 0.000 0.208 69 L C 2.105 179.156 176.870 0.302 0.000 1.077 69 L CA 1.187 56.145 54.840 0.196 0.000 0.747 69 L CB -0.232 42.022 42.059 0.325 0.000 0.896 69 L HN 0.141 nan 8.230 nan 0.000 0.432 70 K N 0.094 120.691 120.400 0.330 0.000 2.057 70 K HA -0.150 4.171 4.320 0.001 0.000 0.206 70 K C 2.136 178.875 176.600 0.232 0.000 1.050 70 K CA 1.151 57.653 56.287 0.358 0.000 0.935 70 K CB -0.005 32.744 32.500 0.415 0.000 0.715 70 K HN 0.206 nan 8.250 nan 0.000 0.439 71 K N 0.778 121.261 120.400 0.139 0.000 2.063 71 K HA -0.133 4.187 4.320 0.001 0.000 0.208 71 K C 1.809 178.455 176.600 0.077 0.000 1.048 71 K CA 1.132 57.476 56.287 0.095 0.000 0.928 71 K CB 0.063 32.531 32.500 -0.054 0.000 0.713 71 K HN 0.074 nan 8.250 nan 0.000 0.442 72 E N 0.634 120.870 120.200 0.060 0.000 2.338 72 E HA -0.106 4.245 4.350 0.001 0.000 0.197 72 E C 1.086 177.696 176.600 0.016 0.000 1.007 72 E CA 0.906 57.327 56.400 0.036 0.000 0.849 72 E CB 0.214 29.934 29.700 0.032 0.000 0.774 72 E HN 0.149 nan 8.360 nan 0.000 0.506 73 K N -0.662 119.751 120.400 0.022 0.000 2.373 73 K HA 0.171 4.492 4.320 0.001 0.000 0.202 73 K C 0.835 177.436 176.600 0.002 0.000 1.025 73 K CA 0.367 56.634 56.287 -0.033 0.000 1.115 73 K CB 1.070 33.485 32.500 -0.141 0.000 0.858 73 K HN 0.158 nan 8.250 nan 0.000 0.525 74 G N 1.833 110.665 108.800 0.054 0.000 2.160 74 G HA2 -0.258 3.703 3.960 0.001 0.000 0.251 74 G HA3 -0.258 3.703 3.960 0.001 0.000 0.251 74 G C 0.517 175.469 174.900 0.086 0.000 1.008 74 G CA 0.296 45.437 45.100 0.068 0.000 0.724 74 G HN 0.350 nan 8.290 nan 0.000 0.514 75 L N -1.162 120.138 121.223 0.130 0.000 2.728 75 L HA 0.495 4.836 4.340 0.001 0.000 0.238 75 L C 1.079 178.077 176.870 0.212 0.000 1.143 75 L CA -0.493 54.436 54.840 0.149 0.000 0.937 75 L CB 0.028 42.185 42.059 0.163 0.000 1.225 75 L HN 0.288 nan 8.230 nan 0.000 0.507 76 F N 0.000 119.997 119.950 0.079 0.000 2.286 76 F HA 0.000 4.528 4.527 0.001 0.000 0.279 76 F CA 0.000 58.047 58.000 0.078 0.000 1.383 76 F CB 0.000 39.048 39.000 0.081 0.000 1.145 76 F HN 0.000 nan 8.300 nan 0.000 0.574