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 2er8_1_A DATA FIRST_RESID 32 DATA SEQUENCE KRKFACVECR QQKSKCDAHE RAPEPCTKCA KKNVPCILKR DFRRTYKRAR DATA SEQUENCE NEAIEKRFKE LTRTLTNL 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.574 176.600 -0.043 0.000 0.988 32 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 32 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 33 R N 1.933 122.415 120.500 -0.030 0.000 2.637 33 R HA 0.348 4.688 4.340 -0.000 0.000 0.269 33 R C -0.385 175.900 176.300 -0.024 0.000 1.089 33 R CA 0.201 56.290 56.100 -0.017 0.000 1.177 33 R CB -0.381 29.929 30.300 0.016 0.000 1.091 33 R HN 0.118 nan 8.270 nan 0.000 0.540 34 K N 2.185 122.560 120.400 -0.042 0.000 2.264 34 K HA 0.304 4.623 4.320 -0.000 0.000 0.277 34 K C -0.331 176.471 176.600 0.336 0.000 1.067 34 K CA -0.087 56.112 56.287 -0.146 0.000 0.900 34 K CB 0.675 32.884 32.500 -0.485 0.000 1.124 34 K HN 0.618 nan 8.250 nan 0.000 0.469 35 F N 0.531 120.650 119.950 0.281 0.000 2.382 35 F HA 0.561 5.088 4.527 -0.000 0.000 0.331 35 F C 0.242 176.202 175.800 0.267 0.000 1.121 35 F CA -1.264 56.885 58.000 0.248 0.000 1.183 35 F CB 0.663 39.761 39.000 0.162 0.000 1.207 35 F HN 0.378 nan 8.300 nan 0.000 0.555 36 A N 2.051 124.878 122.820 0.012 0.000 2.304 36 A HA 0.464 4.783 4.320 -0.000 0.000 0.271 36 A C 0.056 177.420 177.584 -0.367 0.000 1.091 36 A CA -0.354 51.582 52.037 -0.170 0.000 0.812 36 A CB 0.185 19.167 19.000 -0.031 0.000 1.056 36 A HN 1.240 nan 8.150 nan 0.000 0.489 37 C N 1.065 120.143 119.300 -0.370 0.000 2.656 37 C HA 0.438 4.898 4.460 -0.000 0.000 0.391 37 C C 1.828 176.661 174.990 -0.261 0.000 1.300 37 C CA -0.163 58.629 59.018 -0.376 0.000 2.302 37 C CB -0.632 26.916 27.740 -0.319 0.000 2.655 37 C HN 0.783 nan 8.230 nan 0.000 0.656 38 V N 1.676 121.378 119.914 -0.355 0.000 2.226 38 V HA -0.262 3.858 4.120 -0.000 0.000 0.254 38 V C 2.805 178.676 176.094 -0.371 0.000 1.065 38 V CA 2.852 64.782 62.300 -0.617 0.000 1.039 38 V CB -1.197 30.143 31.823 -0.805 0.000 0.653 38 V HN 1.049 nan 8.190 nan 0.000 0.450 39 E N -0.318 119.721 120.200 -0.267 0.000 2.070 39 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 39 E C 2.100 178.657 176.600 -0.072 0.000 1.004 39 E CA 2.247 58.561 56.400 -0.143 0.000 0.805 39 E CB -0.801 28.824 29.700 -0.126 0.000 0.744 39 E HN 0.686 nan 8.360 nan 0.000 0.451 40 C N 0.166 119.418 119.300 -0.081 0.000 2.425 40 C HA 0.000 4.460 4.460 -0.000 0.000 0.277 40 C C 2.604 177.600 174.990 0.010 0.000 1.280 40 C CA 0.754 59.747 59.018 -0.042 0.000 1.744 40 C CB -0.924 26.779 27.740 -0.063 0.000 1.989 40 C HN 0.421 nan 8.230 nan 0.000 0.491 41 R N 0.341 120.876 120.500 0.060 0.000 2.075 41 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 41 R C 2.300 178.705 176.300 0.175 0.000 1.126 41 R CA 1.590 57.788 56.100 0.164 0.000 0.963 41 R CB -0.431 30.085 30.300 0.361 0.000 0.858 41 R HN 0.463 nan 8.270 nan 0.000 0.435 42 Q N 0.739 120.681 119.800 0.237 0.000 2.135 42 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 42 Q C 1.312 177.325 176.000 0.021 0.000 0.981 42 Q CA 1.629 57.529 55.803 0.163 0.000 0.856 42 Q CB 0.139 28.974 28.738 0.163 0.000 0.902 42 Q HN 0.183 nan 8.270 nan 0.000 0.425 43 Q N 0.070 119.875 119.800 0.008 0.000 2.280 43 Q HA 0.143 4.483 4.340 -0.000 0.000 0.201 43 Q C -0.368 175.618 176.000 -0.022 0.000 0.890 43 Q CA 0.083 55.872 55.803 -0.022 0.000 0.947 43 Q CB 0.508 29.231 28.738 -0.024 0.000 1.081 43 Q HN 0.409 nan 8.270 nan 0.000 0.502 44 K N 1.312 121.707 120.400 -0.009 0.000 3.003 44 K HA -0.162 4.158 4.320 -0.000 0.000 0.257 44 K C -0.278 176.320 176.600 -0.003 0.000 0.958 44 K CA 0.775 57.060 56.287 -0.003 0.000 0.707 44 K CB -1.680 30.810 32.500 -0.017 0.000 1.279 44 K HN 0.416 nan 8.250 nan 0.000 0.479 45 S N -0.162 115.534 115.700 -0.006 0.000 2.608 45 S HA 0.334 4.804 4.470 -0.000 0.000 0.291 45 S C -0.058 174.537 174.600 -0.007 0.000 1.146 45 S CA -1.134 57.060 58.200 -0.010 0.000 1.043 45 S CB 2.283 65.472 63.200 -0.018 0.000 1.037 45 S HN 0.266 nan 8.310 nan 0.000 0.520 46 K N 0.726 121.123 120.400 -0.006 0.000 2.436 46 K HA 0.128 4.448 4.320 -0.000 0.000 0.282 46 K C -0.651 175.940 176.600 -0.015 0.000 1.044 46 K CA -0.304 55.981 56.287 -0.002 0.000 1.028 46 K CB -0.231 32.270 32.500 0.001 0.000 0.919 46 K HN 0.743 nan 8.250 nan 0.000 0.474 47 C N 5.577 124.868 119.300 -0.016 0.000 2.379 47 C HA 0.383 4.843 4.460 -0.000 0.000 0.323 47 C C 0.364 175.336 174.990 -0.030 0.000 1.262 47 C CA -0.561 58.429 59.018 -0.046 0.000 1.581 47 C CB 0.491 28.181 27.740 -0.083 0.000 2.221 47 C HN 0.989 nan 8.230 nan 0.000 0.497 48 D N 3.831 124.205 120.400 -0.043 0.000 2.440 48 D HA 0.125 4.765 4.640 -0.000 0.000 0.216 48 D C 1.475 177.740 176.300 -0.057 0.000 1.150 48 D CA 0.428 54.419 54.000 -0.015 0.000 0.832 48 D CB -0.057 40.739 40.800 -0.007 0.000 0.992 48 D HN 0.679 nan 8.370 nan 0.000 0.502 49 A N 1.226 123.952 122.820 -0.158 0.000 1.944 49 A HA -0.345 3.975 4.320 -0.000 0.000 0.222 49 A C 1.954 179.412 177.584 -0.210 0.000 1.237 49 A CA 1.938 53.829 52.037 -0.242 0.000 0.668 49 A CB -1.044 17.707 19.000 -0.414 0.000 0.830 49 A HN 0.444 nan 8.150 nan 0.000 0.471 50 H N -1.333 117.713 119.070 -0.041 0.000 2.256 50 H HA -0.053 4.503 4.556 -0.000 0.000 0.299 50 H C 2.206 177.534 175.328 -0.001 0.000 1.071 50 H CA 1.985 58.030 56.048 -0.005 0.000 1.280 50 H CB -0.860 28.915 29.762 0.022 0.000 1.370 50 H HN 0.690 nan 8.280 nan 0.000 0.490 51 E N 1.302 121.585 120.200 0.137 0.000 2.381 51 E HA 0.127 4.477 4.350 -0.000 0.000 0.198 51 E C 1.720 178.339 176.600 0.030 0.000 1.204 51 E CA 0.937 57.379 56.400 0.069 0.000 0.998 51 E CB -1.371 28.362 29.700 0.055 0.000 1.080 51 E HN 0.660 nan 8.360 nan 0.000 0.481 52 R N -1.288 119.221 120.500 0.015 0.000 2.549 52 R HA 0.792 5.132 4.340 -0.000 0.000 0.344 52 R C 1.458 177.753 176.300 -0.008 0.000 0.979 52 R CA 1.255 57.351 56.100 -0.007 0.000 1.140 52 R CB -1.068 29.213 30.300 -0.031 0.000 1.377 52 R HN 1.814 nan 8.270 nan 0.000 0.541 53 A N 0.532 123.356 122.820 0.007 0.000 6.204 53 A HA -0.183 4.137 4.320 -0.000 0.000 0.272 53 A C -1.047 176.533 177.584 -0.008 0.000 2.040 53 A CA 0.707 52.750 52.037 0.009 0.000 0.717 53 A CB -1.528 17.478 19.000 0.009 0.000 1.126 53 A HN 0.328 nan 8.150 nan 0.000 0.378 54 P HA -0.103 nan 4.420 nan 0.000 0.218 54 P C 0.066 177.351 177.300 -0.026 0.000 1.150 54 P CA 1.650 64.742 63.100 -0.014 0.000 0.841 54 P CB -0.135 31.561 31.700 -0.007 0.000 0.784 55 E N 0.298 120.484 120.200 -0.024 0.000 2.417 55 E HA 0.071 4.421 4.350 -0.000 0.000 0.261 55 E C -2.042 174.530 176.600 -0.046 0.000 1.000 55 E CA -1.832 54.550 56.400 -0.030 0.000 0.919 55 E CB -0.873 28.813 29.700 -0.024 0.000 0.955 55 E HN 0.201 nan 8.360 nan 0.000 0.455 56 P HA -0.118 nan 4.420 nan 0.000 0.267 56 P C 0.060 177.315 177.300 -0.075 0.000 1.195 56 P CA -0.045 63.012 63.100 -0.072 0.000 0.773 56 P CB 0.311 31.972 31.700 -0.064 0.000 0.837 57 C N 0.977 120.217 119.300 -0.099 0.000 2.679 57 C HA 0.057 4.517 4.460 -0.000 0.000 0.417 57 C C 2.045 176.994 174.990 -0.068 0.000 1.302 57 C CA 0.211 59.173 59.018 -0.093 0.000 1.973 57 C CB -1.011 26.656 27.740 -0.122 0.000 2.715 57 C HN 0.663 nan 8.230 nan 0.000 0.628 58 T N 2.311 116.833 114.554 -0.052 0.000 2.564 58 T HA -0.226 4.124 4.350 -0.000 0.000 0.264 58 T C 1.935 176.610 174.700 -0.042 0.000 1.100 58 T CA 2.359 64.436 62.100 -0.040 0.000 1.171 58 T CB -0.299 68.551 68.868 -0.030 0.000 0.863 58 T HN 0.780 nan 8.240 nan 0.000 0.430 59 K N 0.431 120.804 120.400 -0.046 0.000 2.059 59 K HA -0.111 4.209 4.320 -0.000 0.000 0.212 59 K C 2.613 179.182 176.600 -0.051 0.000 1.050 59 K CA 1.266 57.526 56.287 -0.045 0.000 0.927 59 K CB -1.119 31.352 32.500 -0.048 0.000 0.714 59 K HN 0.432 nan 8.250 nan 0.000 0.447 60 C N 0.293 119.554 119.300 -0.065 0.000 2.440 60 C HA -0.038 4.422 4.460 -0.000 0.000 0.278 60 C C 2.878 177.834 174.990 -0.056 0.000 1.295 60 C CA 0.606 59.582 59.018 -0.069 0.000 1.738 60 C CB -0.918 26.768 27.740 -0.089 0.000 1.987 60 C HN 0.535 nan 8.230 nan 0.000 0.492 61 A N 0.503 123.293 122.820 -0.051 0.000 1.845 61 A HA -0.233 4.086 4.320 -0.000 0.000 0.215 61 A C 2.187 179.750 177.584 -0.035 0.000 1.195 61 A CA 1.995 54.008 52.037 -0.041 0.000 0.616 61 A CB -0.672 18.306 19.000 -0.037 0.000 0.832 61 A HN 0.635 nan 8.150 nan 0.000 0.443 62 K N -0.080 120.301 120.400 -0.033 0.000 2.160 62 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 62 K C 1.489 178.072 176.600 -0.028 0.000 1.047 62 K CA 1.688 57.959 56.287 -0.028 0.000 0.930 62 K CB -0.116 32.368 32.500 -0.026 0.000 0.720 62 K HN 0.450 nan 8.250 nan 0.000 0.450 63 K N 0.131 120.511 120.400 -0.033 0.000 2.444 63 K HA 0.002 4.322 4.320 -0.000 0.000 0.193 63 K C -0.108 176.472 176.600 -0.033 0.000 1.024 63 K CA 0.222 56.489 56.287 -0.033 0.000 1.077 63 K CB -0.144 32.333 32.500 -0.038 0.000 0.833 63 K HN 0.316 nan 8.250 nan 0.000 0.517 64 N N 1.037 119.717 118.700 -0.033 0.000 2.714 64 N HA -0.182 4.558 4.740 -0.000 0.000 0.253 64 N C -1.012 174.477 175.510 -0.036 0.000 1.024 64 N CA 0.118 53.148 53.050 -0.032 0.000 0.726 64 N CB -0.684 37.787 38.487 -0.026 0.000 0.908 64 N HN 0.072 nan 8.380 nan 0.000 0.542 65 V N -2.640 117.247 119.914 -0.044 0.000 3.078 65 V HA 0.767 4.887 4.120 -0.000 0.000 0.311 65 V C -2.514 173.543 176.094 -0.061 0.000 1.138 65 V CA -1.918 60.351 62.300 -0.051 0.000 1.007 65 V CB 1.675 33.464 31.823 -0.056 0.000 1.045 65 V HN -0.086 nan 8.190 nan 0.000 0.432 66 P HA 0.176 nan 4.420 nan 0.000 0.267 66 P C -0.403 176.839 177.300 -0.096 0.000 1.209 66 P CA 0.092 63.149 63.100 -0.072 0.000 0.763 66 P CB 0.284 31.945 31.700 -0.066 0.000 0.816 67 C N 7.024 126.264 119.300 -0.100 0.000 2.218 67 C HA 0.368 4.828 4.460 -0.000 0.000 0.353 67 C C 0.188 175.091 174.990 -0.145 0.000 1.070 67 C CA -0.578 58.361 59.018 -0.131 0.000 1.497 67 C CB -2.474 25.190 27.740 -0.126 0.000 1.951 67 C HN 0.450 nan 8.230 nan 0.000 0.493 68 I N 6.069 126.539 120.570 -0.167 0.000 2.428 68 I HA 0.384 4.554 4.170 -0.000 0.000 0.296 68 I C -0.111 175.883 176.117 -0.204 0.000 0.985 68 I CA -0.349 60.856 61.300 -0.158 0.000 1.260 68 I CB 1.231 39.142 38.000 -0.150 0.000 1.389 68 I HN 0.328 nan 8.210 nan 0.000 0.484 69 L N 5.401 126.537 121.223 -0.145 0.000 2.313 69 L HA 0.640 4.980 4.340 -0.000 0.000 0.283 69 L C -0.004 176.932 176.870 0.110 0.000 1.013 69 L CA -0.735 54.012 54.840 -0.155 0.000 0.816 69 L CB 1.191 43.136 42.059 -0.190 0.000 1.236 69 L HN 0.680 nan 8.230 nan 0.000 0.419 70 K N 2.845 123.383 120.400 0.230 0.000 2.740 70 K HA 0.385 4.705 4.320 -0.000 0.000 0.246 70 K C 0.525 177.405 176.600 0.466 0.000 1.021 70 K CA -0.604 55.868 56.287 0.309 0.000 1.021 70 K CB 1.020 33.622 32.500 0.170 0.000 1.233 70 K HN 0.674 nan 8.250 nan 0.000 0.497 71 R N 0.600 121.362 120.500 0.436 0.000 2.113 71 R HA -0.212 4.128 4.340 -0.000 0.000 0.244 71 R C 2.044 178.467 176.300 0.206 0.000 1.142 71 R CA 2.461 58.694 56.100 0.222 0.000 0.953 71 R CB -0.276 29.939 30.300 -0.141 0.000 0.860 71 R HN 0.877 nan 8.270 nan 0.000 0.438 72 D N 0.579 121.075 120.400 0.160 0.000 2.371 72 D HA -0.073 4.567 4.640 -0.000 0.000 0.234 72 D C 0.300 176.696 176.300 0.160 0.000 1.049 72 D CA 0.086 54.160 54.000 0.124 0.000 0.907 72 D CB -0.432 40.420 40.800 0.086 0.000 0.891 72 D HN 0.086 nan 8.370 nan 0.000 0.531 73 F N 1.116 121.122 119.950 0.094 0.000 2.456 73 F HA 0.480 5.007 4.527 -0.000 0.000 0.358 73 F C 0.508 176.349 175.800 0.070 0.000 1.095 73 F CA -0.880 57.165 58.000 0.075 0.000 1.216 73 F CB 0.844 39.887 39.000 0.072 0.000 1.125 73 F HN -0.109 nan 8.300 nan 0.000 0.549 74 R N 5.454 125.424 120.500 -0.884 0.000 2.562 74 R HA 0.369 4.709 4.340 -0.000 0.000 0.298 74 R C 0.050 175.674 176.300 -1.128 0.000 0.961 74 R CA -1.122 54.540 56.100 -0.730 0.000 0.881 74 R CB 1.844 31.964 30.300 -0.299 0.000 1.159 74 R HN 0.759 nan 8.270 nan 0.000 0.450 75 R N 0.363 120.479 120.500 -0.640 0.000 3.016 75 R HA -0.004 4.336 4.340 -0.000 0.000 0.285 75 R C -0.402 175.798 176.300 -0.167 0.000 1.041 75 R CA 0.857 56.760 56.100 -0.328 0.000 1.196 75 R CB 0.470 30.690 30.300 -0.133 0.000 1.160 75 R HN 0.603 nan 8.270 nan 0.000 0.530 76 T N 0.572 115.094 114.554 -0.053 0.000 3.109 76 T HA 0.270 4.620 4.350 -0.000 0.000 0.311 76 T C -1.478 173.228 174.700 0.011 0.000 1.011 76 T CA -0.636 61.495 62.100 0.052 0.000 1.026 76 T CB 0.460 69.365 68.868 0.061 0.000 1.047 76 T HN 0.379 nan 8.240 nan 0.000 0.448 77 Y N 5.312 125.605 120.300 -0.011 0.000 2.624 77 Y HA 0.280 4.830 4.550 -0.000 0.000 0.354 77 Y C 1.794 177.696 175.900 0.003 0.000 1.051 77 Y CA -0.642 57.456 58.100 -0.003 0.000 1.377 77 Y CB 0.656 39.111 38.460 -0.008 0.000 1.168 77 Y HN 0.546 nan 8.280 nan 0.000 0.525 78 K N 2.251 122.673 120.400 0.037 0.000 1.985 78 K HA -0.186 4.133 4.320 -0.000 0.000 0.210 78 K C 2.041 178.669 176.600 0.047 0.000 1.047 78 K CA 1.156 57.463 56.287 0.032 0.000 0.932 78 K CB -0.266 32.233 32.500 -0.002 0.000 0.716 78 K HN 0.584 nan 8.250 nan 0.000 0.439 79 R N 0.665 121.194 120.500 0.048 0.000 2.119 79 R HA -0.177 4.163 4.340 -0.000 0.000 0.246 79 R C 2.266 178.601 176.300 0.059 0.000 1.146 79 R CA 1.650 57.779 56.100 0.048 0.000 0.962 79 R CB -0.276 30.055 30.300 0.051 0.000 0.863 79 R HN 0.290 nan 8.270 nan 0.000 0.442 80 A N 0.860 123.735 122.820 0.091 0.000 1.835 80 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 80 A C 2.101 179.716 177.584 0.053 0.000 1.199 80 A CA 1.619 53.699 52.037 0.072 0.000 0.615 80 A CB -0.743 18.309 19.000 0.086 0.000 0.838 80 A HN 0.448 nan 8.150 nan 0.000 0.444 81 R N -0.144 120.393 120.500 0.061 0.000 2.140 81 R HA -0.240 4.100 4.340 -0.000 0.000 0.250 81 R C 1.828 178.146 176.300 0.031 0.000 1.150 81 R CA 2.222 58.349 56.100 0.044 0.000 0.966 81 R CB -0.492 29.836 30.300 0.046 0.000 0.869 81 R HN 0.596 nan 8.270 nan 0.000 0.445 82 N N 0.014 118.730 118.700 0.027 0.000 2.080 82 N HA -0.177 4.563 4.740 -0.000 0.000 0.189 82 N C 2.124 177.644 175.510 0.017 0.000 1.036 82 N CA 1.956 55.014 53.050 0.013 0.000 0.846 82 N CB -0.629 37.862 38.487 0.007 0.000 1.015 82 N HN 0.566 nan 8.380 nan 0.000 0.423 83 E N 1.532 121.747 120.200 0.024 0.000 2.058 83 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 83 E C 2.101 178.721 176.600 0.033 0.000 0.997 83 E CA 1.675 58.092 56.400 0.028 0.000 0.801 83 E CB -1.016 28.701 29.700 0.028 0.000 0.746 83 E HN 0.453 nan 8.360 nan 0.000 0.450 84 A N 0.654 123.494 122.820 0.032 0.000 1.865 84 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 84 A C 2.534 180.145 177.584 0.045 0.000 1.191 84 A CA 1.762 53.819 52.037 0.035 0.000 0.623 84 A CB -0.536 18.481 19.000 0.029 0.000 0.826 84 A HN 0.541 nan 8.150 nan 0.000 0.444 85 I N -0.612 119.981 120.570 0.039 0.000 2.315 85 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 85 I C 2.551 178.711 176.117 0.070 0.000 1.125 85 I CA 1.887 63.213 61.300 0.044 0.000 1.392 85 I CB -0.323 37.684 38.000 0.013 0.000 1.065 85 I HN 0.556 nan 8.210 nan 0.000 0.424 86 E N 1.390 121.625 120.200 0.058 0.000 2.107 86 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 86 E C 2.475 179.175 176.600 0.167 0.000 0.982 86 E CA 1.491 57.948 56.400 0.095 0.000 0.809 86 E CB 0.087 29.819 29.700 0.054 0.000 0.756 86 E HN 0.444 nan 8.360 nan 0.000 0.459 87 K N 0.789 121.253 120.400 0.107 0.000 1.965 87 K HA -0.134 4.186 4.320 -0.000 0.000 0.214 87 K C 2.416 179.074 176.600 0.096 0.000 1.046 87 K CA 2.219 58.558 56.287 0.087 0.000 0.944 87 K CB -1.858 30.674 32.500 0.053 0.000 0.726 87 K HN 0.285 nan 8.250 nan 0.000 0.441 88 R N 0.039 120.593 120.500 0.090 0.000 2.185 88 R HA -0.095 4.245 4.340 -0.000 0.000 0.247 88 R C 2.204 178.570 176.300 0.111 0.000 1.159 88 R CA 2.196 58.344 56.100 0.080 0.000 0.988 88 R CB -1.549 28.796 30.300 0.075 0.000 0.871 88 R HN 0.768 nan 8.270 nan 0.000 0.458 89 F N 0.965 120.918 119.950 0.005 0.000 2.179 89 F HA 0.095 4.622 4.527 -0.000 0.000 0.292 89 F C 2.882 178.684 175.800 0.004 0.000 1.089 89 F CA 2.259 60.262 58.000 0.005 0.000 1.295 89 F CB -0.313 38.690 39.000 0.005 0.000 1.041 89 F HN 0.331 nan 8.300 nan 0.000 0.487 90 K N 0.891 121.332 120.400 0.070 0.000 2.147 90 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 90 K C 1.948 178.482 176.600 -0.111 0.000 1.049 90 K CA 1.862 58.119 56.287 -0.051 0.000 0.936 90 K CB -1.990 30.562 32.500 0.086 0.000 0.722 90 K HN 0.575 nan 8.250 nan 0.000 0.446 91 E N 0.615 120.778 120.200 -0.061 0.000 2.077 91 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 91 E C 2.055 178.596 176.600 -0.099 0.000 0.989 91 E CA 1.495 57.861 56.400 -0.057 0.000 0.800 91 E CB -0.688 28.997 29.700 -0.024 0.000 0.746 91 E HN 0.463 nan 8.360 nan 0.000 0.452 92 L N 0.963 122.099 121.223 -0.145 0.000 2.201 92 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 92 L C 2.528 179.259 176.870 -0.232 0.000 1.105 92 L CA 2.540 57.277 54.840 -0.172 0.000 0.775 92 L CB -0.418 41.529 42.059 -0.186 0.000 0.913 92 L HN 0.388 nan 8.230 nan 0.000 0.440 93 T N -0.700 113.655 114.554 -0.333 0.000 2.857 93 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 93 T C 2.231 176.838 174.700 -0.155 0.000 1.048 93 T CA 1.551 63.470 62.100 -0.302 0.000 1.139 93 T CB -0.393 68.256 68.868 -0.364 0.000 0.874 93 T HN 0.501 nan 8.240 nan 0.000 0.455 94 R N 1.558 121.987 120.500 -0.119 0.000 2.092 94 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 94 R C 2.585 178.848 176.300 -0.061 0.000 1.119 94 R CA 1.939 57.996 56.100 -0.071 0.000 0.970 94 R CB -1.928 28.341 30.300 -0.051 0.000 0.864 94 R HN 0.494 nan 8.270 nan 0.000 0.440 95 T N 0.613 115.126 114.554 -0.069 0.000 2.708 95 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 95 T C 2.600 177.270 174.700 -0.051 0.000 1.037 95 T CA 2.151 64.219 62.100 -0.053 0.000 1.146 95 T CB -0.655 68.182 68.868 -0.052 0.000 0.865 95 T HN 0.492 nan 8.240 nan 0.000 0.435 96 L N 1.145 122.329 121.223 -0.066 0.000 2.109 96 L HA 0.250 4.590 4.340 -0.000 0.000 0.207 96 L C 2.999 179.841 176.870 -0.046 0.000 1.086 96 L CA 2.550 57.357 54.840 -0.055 0.000 0.760 96 L CB -2.373 39.645 42.059 -0.069 0.000 0.910 96 L HN 0.609 nan 8.230 nan 0.000 0.437 97 T N -0.357 114.166 114.554 -0.052 0.000 2.777 97 T HA 0.029 4.379 4.350 -0.000 0.000 0.266 97 T C 1.633 176.316 174.700 -0.029 0.000 1.040 97 T CA 1.487 63.564 62.100 -0.039 0.000 1.141 97 T CB -1.263 67.580 68.868 -0.041 0.000 0.868 97 T HN 0.971 nan 8.240 nan 0.000 0.444 98 N N 0.384 119.066 118.700 -0.030 0.000 3.210 98 N HA 0.571 5.311 4.740 -0.000 0.000 0.314 98 N C 0.131 175.629 175.510 -0.020 0.000 1.291 98 N CA 0.629 53.665 53.050 -0.023 0.000 1.202 98 N CB -1.249 37.224 38.487 -0.023 0.000 1.475 98 N HN 1.208 nan 8.380 nan 0.000 0.554 99 L N 0.000 121.212 121.223 -0.019 0.000 0.000 99 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 99 L CA 0.000 54.830 54.840 -0.016 0.000 0.000 99 L CB 0.000 42.048 42.059 -0.018 0.000 0.000 99 L HN 0.000 nan 8.230 nan 0.000 0.000