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_D 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 0.000 176.532 176.600 -0.114 0.000 0.988 32 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 32 K CB 0.000 32.447 32.500 -0.088 0.000 1.064 33 R N 2.172 122.602 120.500 -0.115 0.000 2.438 33 R HA 0.591 4.931 4.340 -0.001 0.000 0.287 33 R C 0.617 176.810 176.300 -0.180 0.000 1.077 33 R CA 0.398 56.432 56.100 -0.110 0.000 1.034 33 R CB -0.425 29.840 30.300 -0.059 0.000 0.993 33 R HN 1.182 nan 8.270 nan 0.000 0.459 34 K N 2.509 122.793 120.400 -0.194 0.000 2.322 34 K HA 0.432 4.752 4.320 -0.001 0.000 0.283 34 K C -0.270 176.402 176.600 0.121 0.000 1.042 34 K CA -0.347 55.813 56.287 -0.212 0.000 0.958 34 K CB 0.617 33.012 32.500 -0.175 0.000 0.984 34 K HN 0.639 nan 8.250 nan 0.000 0.473 35 F N 0.022 119.924 119.950 -0.079 0.000 2.572 35 F HA 0.799 5.326 4.527 -0.001 0.000 0.342 35 F C -0.767 175.047 175.800 0.023 0.000 1.064 35 F CA -1.615 56.377 58.000 -0.014 0.000 1.008 35 F CB 1.232 40.231 39.000 -0.002 0.000 1.303 35 F HN 0.564 nan 8.300 nan 0.000 0.492 36 A N 0.713 123.404 122.820 -0.215 0.000 2.325 36 A HA 0.576 4.895 4.320 -0.001 0.000 0.333 36 A C -0.122 177.170 177.584 -0.486 0.000 1.155 36 A CA -0.483 51.378 52.037 -0.294 0.000 0.814 36 A CB 0.524 19.467 19.000 -0.096 0.000 1.206 36 A HN 1.231 nan 8.150 nan 0.000 0.482 37 C N 0.864 119.937 119.300 -0.377 0.000 2.705 37 C HA 0.394 4.854 4.460 -0.001 0.000 0.365 37 C C 1.788 176.635 174.990 -0.238 0.000 1.353 37 C CA -0.047 58.767 59.018 -0.340 0.000 2.339 37 C CB -0.575 27.023 27.740 -0.236 0.000 2.576 37 C HN 0.730 nan 8.230 nan 0.000 0.716 38 V N 1.309 121.052 119.914 -0.286 0.000 2.332 38 V HA -0.172 3.948 4.120 -0.001 0.000 0.248 38 V C 2.813 178.672 176.094 -0.392 0.000 1.055 38 V CA 2.681 64.687 62.300 -0.490 0.000 1.038 38 V CB -1.142 30.225 31.823 -0.759 0.000 0.651 38 V HN 1.027 nan 8.190 nan 0.000 0.450 39 E N -0.178 119.864 120.200 -0.263 0.000 2.051 39 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 39 E C 2.129 178.678 176.600 -0.085 0.000 0.991 39 E CA 2.025 58.327 56.400 -0.162 0.000 0.799 39 E CB -0.719 28.904 29.700 -0.128 0.000 0.748 39 E HN 0.615 nan 8.360 nan 0.000 0.449 40 C N 0.448 119.698 119.300 -0.083 0.000 2.435 40 C HA 0.035 4.494 4.460 -0.001 0.000 0.279 40 C C 2.543 177.530 174.990 -0.006 0.000 1.321 40 C CA 0.649 59.639 59.018 -0.048 0.000 1.752 40 C CB -0.921 26.782 27.740 -0.061 0.000 1.959 40 C HN 0.408 nan 8.230 nan 0.000 0.500 41 R N 0.226 120.747 120.500 0.035 0.000 2.073 41 R HA -0.135 4.204 4.340 -0.001 0.000 0.229 41 R C 2.275 178.674 176.300 0.164 0.000 1.120 41 R CA 1.312 57.495 56.100 0.138 0.000 0.967 41 R CB -0.390 30.102 30.300 0.321 0.000 0.862 41 R HN 0.452 nan 8.270 nan 0.000 0.436 42 Q N 1.002 120.929 119.800 0.211 0.000 2.050 42 Q HA -0.190 4.150 4.340 -0.001 0.000 0.202 42 Q C 1.418 177.423 176.000 0.008 0.000 0.980 42 Q CA 1.701 57.595 55.803 0.151 0.000 0.840 42 Q CB -0.003 28.808 28.738 0.122 0.000 0.898 42 Q HN 0.054 nan 8.270 nan 0.000 0.424 43 Q N 0.190 119.988 119.800 -0.004 0.000 2.365 43 Q HA 0.180 4.520 4.340 -0.001 0.000 0.203 43 Q C -0.565 175.420 176.000 -0.026 0.000 0.929 43 Q CA 0.179 55.966 55.803 -0.027 0.000 0.948 43 Q CB 0.217 28.939 28.738 -0.027 0.000 1.043 43 Q HN 0.330 nan 8.270 nan 0.000 0.505 44 K N 0.164 120.555 120.400 -0.016 0.000 3.078 44 K HA -0.194 4.126 4.320 -0.001 0.000 0.261 44 K C -0.596 175.999 176.600 -0.008 0.000 0.947 44 K CA 0.749 57.030 56.287 -0.010 0.000 0.702 44 K CB -1.902 30.586 32.500 -0.020 0.000 1.318 44 K HN 0.393 nan 8.250 nan 0.000 0.473 45 S N -0.429 115.265 115.700 -0.010 0.000 2.621 45 S HA 0.379 4.848 4.470 -0.001 0.000 0.302 45 S C -0.159 174.435 174.600 -0.010 0.000 1.093 45 S CA -1.182 57.011 58.200 -0.011 0.000 1.017 45 S CB 2.222 65.412 63.200 -0.017 0.000 1.077 45 S HN 0.285 nan 8.310 nan 0.000 0.517 46 K N 0.600 120.996 120.400 -0.006 0.000 2.472 46 K HA 0.115 4.435 4.320 -0.001 0.000 0.280 46 K C -0.826 175.767 176.600 -0.011 0.000 1.028 46 K CA -0.222 56.063 56.287 -0.003 0.000 1.045 46 K CB -0.228 32.273 32.500 0.001 0.000 0.902 46 K HN 0.696 nan 8.250 nan 0.000 0.478 47 C N 6.366 125.658 119.300 -0.012 0.000 2.298 47 C HA 0.306 4.765 4.460 -0.001 0.000 0.323 47 C C 0.264 175.249 174.990 -0.008 0.000 1.284 47 C CA -0.713 58.288 59.018 -0.028 0.000 1.577 47 C CB 0.117 27.820 27.740 -0.062 0.000 2.249 47 C HN 0.995 nan 8.230 nan 0.000 0.497 48 D N 4.313 124.709 120.400 -0.006 0.000 2.561 48 D HA 0.114 4.754 4.640 -0.001 0.000 0.232 48 D C 1.236 177.545 176.300 0.015 0.000 1.198 48 D CA 0.261 54.269 54.000 0.014 0.000 0.826 48 D CB 0.247 41.051 40.800 0.006 0.000 0.992 48 D HN 0.635 nan 8.370 nan 0.000 0.490 49 A N 1.147 123.969 122.820 0.002 0.000 1.834 49 A HA -0.305 4.015 4.320 -0.001 0.000 0.216 49 A C 2.140 179.768 177.584 0.072 0.000 1.203 49 A CA 1.980 54.018 52.037 0.001 0.000 0.621 49 A CB -1.387 17.570 19.000 -0.073 0.000 0.841 49 A HN 0.476 nan 8.150 nan 0.000 0.446 50 H N -0.043 119.055 119.070 0.047 0.000 2.407 50 H HA -0.201 4.355 4.556 -0.000 0.000 0.293 50 H C 2.109 177.470 175.328 0.054 0.000 1.122 50 H CA 3.776 59.880 56.048 0.093 0.000 1.232 50 H CB -0.379 29.457 29.762 0.123 0.000 1.361 50 H HN 0.568 nan 8.280 nan 0.000 0.498 51 E N 0.112 120.299 120.200 -0.022 0.000 2.033 51 E HA 0.003 4.353 4.350 -0.001 0.000 0.189 51 E C 2.489 179.044 176.600 -0.075 0.000 0.979 51 E CA 1.485 57.832 56.400 -0.089 0.000 0.802 51 E CB -1.275 28.417 29.700 -0.012 0.000 0.763 51 E HN 0.758 nan 8.360 nan 0.000 0.449 52 R N 0.041 120.520 120.500 -0.035 0.000 2.377 52 R HA 0.550 4.890 4.340 -0.001 0.000 0.207 52 R C 1.769 178.049 176.300 -0.032 0.000 1.075 52 R CA 1.620 57.702 56.100 -0.030 0.000 1.035 52 R CB -2.004 28.283 30.300 -0.020 0.000 0.857 52 R HN 1.862 nan 8.270 nan 0.000 0.475 53 A N -0.474 122.318 122.820 -0.047 0.000 5.938 53 A HA -0.199 4.121 4.320 -0.001 0.000 0.284 53 A C -0.616 176.963 177.584 -0.009 0.000 1.994 53 A CA 0.743 52.758 52.037 -0.036 0.000 0.717 53 A CB -1.654 17.323 19.000 -0.039 0.000 1.191 53 A HN 0.386 nan 8.150 nan 0.000 0.377 54 P HA -0.076 nan 4.420 nan 0.000 0.217 54 P C 0.060 177.356 177.300 -0.006 0.000 1.148 54 P CA 1.575 64.676 63.100 0.002 0.000 0.834 54 P CB -0.147 31.554 31.700 0.002 0.000 0.783 55 E N 0.327 120.520 120.200 -0.011 0.000 2.452 55 E HA 0.047 4.397 4.350 -0.001 0.000 0.261 55 E C -2.033 174.556 176.600 -0.019 0.000 0.987 55 E CA -1.743 54.648 56.400 -0.015 0.000 0.926 55 E CB -0.989 28.701 29.700 -0.016 0.000 0.934 55 E HN 0.192 nan 8.360 nan 0.000 0.452 56 P HA -0.116 nan 4.420 nan 0.000 0.266 56 P C 0.076 177.357 177.300 -0.032 0.000 1.186 56 P CA -0.013 63.068 63.100 -0.032 0.000 0.767 56 P CB 0.296 31.976 31.700 -0.033 0.000 0.820 57 C N 1.342 120.618 119.300 -0.041 0.000 2.679 57 C HA 0.074 4.533 4.460 -0.001 0.000 0.417 57 C C 2.055 177.025 174.990 -0.033 0.000 1.302 57 C CA 0.269 59.264 59.018 -0.038 0.000 1.973 57 C CB -0.830 26.879 27.740 -0.052 0.000 2.715 57 C HN 0.680 nan 8.230 nan 0.000 0.628 58 T N 2.452 116.990 114.554 -0.026 0.000 2.620 58 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 58 T C 1.882 176.566 174.700 -0.026 0.000 1.044 58 T CA 2.331 64.417 62.100 -0.022 0.000 1.161 58 T CB -0.242 68.615 68.868 -0.017 0.000 0.862 58 T HN 0.783 nan 8.240 nan 0.000 0.438 59 K N 0.729 121.111 120.400 -0.029 0.000 1.991 59 K HA -0.068 4.252 4.320 -0.001 0.000 0.212 59 K C 2.655 179.233 176.600 -0.037 0.000 1.049 59 K CA 1.265 57.533 56.287 -0.032 0.000 0.932 59 K CB -1.277 31.202 32.500 -0.036 0.000 0.717 59 K HN 0.394 nan 8.250 nan 0.000 0.441 60 C N 0.903 120.175 119.300 -0.046 0.000 2.413 60 C HA -0.097 4.363 4.460 -0.001 0.000 0.277 60 C C 2.971 177.937 174.990 -0.040 0.000 1.265 60 C CA 0.745 59.733 59.018 -0.050 0.000 1.752 60 C CB -1.069 26.634 27.740 -0.062 0.000 1.998 60 C HN 0.559 nan 8.230 nan 0.000 0.489 61 A N 0.858 123.657 122.820 -0.034 0.000 1.845 61 A HA -0.078 4.242 4.320 -0.001 0.000 0.215 61 A C 2.363 179.932 177.584 -0.025 0.000 1.195 61 A CA 2.736 54.756 52.037 -0.028 0.000 0.616 61 A CB -1.044 17.941 19.000 -0.024 0.000 0.832 61 A HN 0.548 nan 8.150 nan 0.000 0.443 62 K N 0.098 120.484 120.400 -0.023 0.000 2.281 62 K HA -0.096 4.224 4.320 -0.001 0.000 0.203 62 K C 1.942 178.529 176.600 -0.021 0.000 1.046 62 K CA 2.126 58.401 56.287 -0.020 0.000 0.938 62 K CB -0.582 31.906 32.500 -0.019 0.000 0.737 62 K HN 0.636 nan 8.250 nan 0.000 0.458 63 K N -0.355 120.030 120.400 -0.026 0.000 2.361 63 K HA -0.016 4.303 4.320 -0.001 0.000 0.194 63 K C 0.051 176.635 176.600 -0.027 0.000 1.032 63 K CA 0.289 56.560 56.287 -0.027 0.000 1.048 63 K CB 0.105 32.586 32.500 -0.032 0.000 0.842 63 K HN 0.502 nan 8.250 nan 0.000 0.526 64 N N 0.799 119.483 118.700 -0.028 0.000 2.671 64 N HA -0.151 4.588 4.740 -0.001 0.000 0.261 64 N C -1.089 174.402 175.510 -0.031 0.000 1.053 64 N CA 0.466 53.500 53.050 -0.027 0.000 0.732 64 N CB -0.831 37.643 38.487 -0.022 0.000 0.887 64 N HN 0.107 nan 8.380 nan 0.000 0.546 65 V N -1.627 118.264 119.914 -0.038 0.000 3.130 65 V HA 0.788 4.907 4.120 -0.001 0.000 0.310 65 V C -2.470 173.594 176.094 -0.051 0.000 1.158 65 V CA -1.806 60.468 62.300 -0.044 0.000 1.029 65 V CB 1.513 33.306 31.823 -0.051 0.000 1.057 65 V HN -0.013 nan 8.190 nan 0.000 0.436 66 P HA 0.213 nan 4.420 nan 0.000 0.267 66 P C -0.537 176.717 177.300 -0.077 0.000 1.209 66 P CA 0.103 63.168 63.100 -0.058 0.000 0.763 66 P CB 0.259 31.925 31.700 -0.056 0.000 0.816 67 C N 7.205 126.462 119.300 -0.070 0.000 2.192 67 C HA 0.346 4.805 4.460 -0.001 0.000 0.337 67 C C -0.041 174.894 174.990 -0.092 0.000 1.103 67 C CA -0.659 58.306 59.018 -0.088 0.000 1.581 67 C CB -2.108 25.588 27.740 -0.072 0.000 2.070 67 C HN 0.379 nan 8.230 nan 0.000 0.485 68 I N 6.611 127.107 120.570 -0.124 0.000 2.428 68 I HA 0.367 4.537 4.170 -0.001 0.000 0.296 68 I C 0.095 176.135 176.117 -0.128 0.000 0.985 68 I CA -0.746 60.489 61.300 -0.109 0.000 1.260 68 I CB 1.467 39.389 38.000 -0.131 0.000 1.389 68 I HN 0.510 nan 8.210 nan 0.000 0.484 69 L N 5.577 126.768 121.223 -0.054 0.000 2.356 69 L HA 0.437 4.777 4.340 -0.001 0.000 0.264 69 L C 0.068 177.020 176.870 0.136 0.000 1.029 69 L CA -0.449 54.378 54.840 -0.022 0.000 0.897 69 L CB 0.560 42.694 42.059 0.125 0.000 1.256 69 L HN 0.536 nan 8.230 nan 0.000 0.444 70 K N 2.719 123.192 120.400 0.122 0.000 2.473 70 K HA 0.282 4.602 4.320 -0.001 0.000 0.246 70 K C 0.956 177.738 176.600 0.304 0.000 1.011 70 K CA -0.548 55.854 56.287 0.191 0.000 0.984 70 K CB 0.896 33.480 32.500 0.141 0.000 1.250 70 K HN 0.431 nan 8.250 nan 0.000 0.454 71 R N 1.396 122.110 120.500 0.357 0.000 2.276 71 R HA -0.151 4.189 4.340 -0.001 0.000 0.243 71 R C 0.429 176.860 176.300 0.218 0.000 1.161 71 R CA 2.088 58.384 56.100 0.326 0.000 1.007 71 R CB 0.186 30.548 30.300 0.104 0.000 0.867 71 R HN 0.667 nan 8.270 nan 0.000 0.472 72 D N -1.485 119.027 120.400 0.187 0.000 2.501 72 D HA -0.069 4.571 4.640 -0.001 0.000 0.224 72 D C -0.140 176.246 176.300 0.143 0.000 1.202 72 D CA -0.488 53.591 54.000 0.131 0.000 0.829 72 D CB -0.360 40.492 40.800 0.087 0.000 1.023 72 D HN 0.003 nan 8.370 nan 0.000 0.499 73 F N 2.506 122.496 119.950 0.066 0.000 2.484 73 F HA 0.368 4.895 4.527 -0.000 0.000 0.360 73 F C 0.067 175.892 175.800 0.042 0.000 1.101 73 F CA -0.349 57.677 58.000 0.043 0.000 1.251 73 F CB 0.685 39.700 39.000 0.026 0.000 1.132 73 F HN -0.286 nan 8.300 nan 0.000 0.570 74 R N 5.364 125.228 120.500 -1.059 0.000 2.599 74 R HA 0.328 4.668 4.340 -0.001 0.000 0.295 74 R C -0.270 175.271 176.300 -1.265 0.000 0.963 74 R CA -1.090 54.498 56.100 -0.853 0.000 0.883 74 R CB 1.825 31.920 30.300 -0.342 0.000 1.171 74 R HN 0.822 nan 8.270 nan 0.000 0.450 75 R N 0.397 120.478 120.500 -0.698 0.000 2.817 75 R HA 0.052 4.392 4.340 -0.001 0.000 0.264 75 R C -0.413 175.783 176.300 -0.173 0.000 1.009 75 R CA 0.824 56.723 56.100 -0.335 0.000 1.133 75 R CB 0.534 30.710 30.300 -0.206 0.000 1.013 75 R HN 0.385 nan 8.270 nan 0.000 0.453 76 T N 3.245 117.751 114.554 -0.080 0.000 2.786 76 T HA 0.234 4.584 4.350 -0.001 0.000 0.283 76 T C -1.169 173.494 174.700 -0.061 0.000 0.992 76 T CA -0.390 61.721 62.100 0.019 0.000 0.954 76 T CB 0.422 69.329 68.868 0.066 0.000 0.934 76 T HN 0.316 nan 8.240 nan 0.000 0.440 77 Y N 4.492 124.789 120.300 -0.005 0.000 2.616 77 Y HA 0.155 4.705 4.550 -0.000 0.000 0.350 77 Y C 1.806 177.710 175.900 0.006 0.000 1.119 77 Y CA -0.739 57.361 58.100 0.000 0.000 1.467 77 Y CB 0.221 38.676 38.460 -0.007 0.000 1.287 77 Y HN 0.461 nan 8.280 nan 0.000 0.504 78 K N 1.791 122.219 120.400 0.046 0.000 1.978 78 K HA -0.247 4.072 4.320 -0.001 0.000 0.214 78 K C 2.043 178.674 176.600 0.052 0.000 1.049 78 K CA 1.369 57.679 56.287 0.038 0.000 0.939 78 K CB -0.376 32.127 32.500 0.006 0.000 0.721 78 K HN 0.553 nan 8.250 nan 0.000 0.441 79 R N 0.698 121.229 120.500 0.051 0.000 2.113 79 R HA -0.188 4.152 4.340 -0.001 0.000 0.244 79 R C 2.275 178.611 176.300 0.061 0.000 1.142 79 R CA 1.889 58.019 56.100 0.050 0.000 0.953 79 R CB -0.325 30.007 30.300 0.052 0.000 0.860 79 R HN 0.322 nan 8.270 nan 0.000 0.438 80 A N 0.593 123.468 122.820 0.091 0.000 1.968 80 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 80 A C 2.142 179.761 177.584 0.059 0.000 1.169 80 A CA 1.258 53.339 52.037 0.074 0.000 0.638 80 A CB -0.535 18.515 19.000 0.084 0.000 0.812 80 A HN 0.420 nan 8.150 nan 0.000 0.446 81 R N 0.046 120.588 120.500 0.070 0.000 2.081 81 R HA -0.165 4.175 4.340 -0.001 0.000 0.235 81 R C 1.589 177.912 176.300 0.038 0.000 1.131 81 R CA 1.861 57.992 56.100 0.053 0.000 0.960 81 R CB -0.366 29.968 30.300 0.058 0.000 0.856 81 R HN 0.523 nan 8.270 nan 0.000 0.436 82 N N 1.084 119.805 118.700 0.035 0.000 2.106 82 N HA -0.161 4.579 4.740 -0.001 0.000 0.188 82 N C 1.576 177.104 175.510 0.030 0.000 1.029 82 N CA 1.626 54.691 53.050 0.025 0.000 0.848 82 N CB -0.421 38.077 38.487 0.019 0.000 1.007 82 N HN 0.407 nan 8.380 nan 0.000 0.423 83 E N 1.022 121.242 120.200 0.033 0.000 2.130 83 E HA -0.167 4.183 4.350 -0.001 0.000 0.196 83 E C 1.931 178.554 176.600 0.037 0.000 0.998 83 E CA 1.237 57.658 56.400 0.035 0.000 0.806 83 E CB -0.127 29.592 29.700 0.032 0.000 0.738 83 E HN 0.385 nan 8.360 nan 0.000 0.459 84 A N 1.348 124.189 122.820 0.035 0.000 1.845 84 A HA -0.195 4.125 4.320 -0.001 0.000 0.215 84 A C 2.217 179.828 177.584 0.044 0.000 1.195 84 A CA 1.289 53.347 52.037 0.035 0.000 0.616 84 A CB -0.679 18.339 19.000 0.030 0.000 0.832 84 A HN 0.143 nan 8.150 nan 0.000 0.443 85 I N -0.629 119.966 120.570 0.042 0.000 2.208 85 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 85 I C 2.584 178.752 176.117 0.084 0.000 1.097 85 I CA 1.936 63.265 61.300 0.049 0.000 1.363 85 I CB -0.427 37.585 38.000 0.020 0.000 1.051 85 I HN 0.537 nan 8.210 nan 0.000 0.413 86 E N 1.190 121.435 120.200 0.076 0.000 2.204 86 E HA -0.272 4.077 4.350 -0.001 0.000 0.195 86 E C 2.184 178.865 176.600 0.137 0.000 0.990 86 E CA 1.112 57.584 56.400 0.120 0.000 0.821 86 E CB 0.100 29.849 29.700 0.083 0.000 0.750 86 E HN 0.336 nan 8.360 nan 0.000 0.477 87 K N 0.379 120.833 120.400 0.089 0.000 2.007 87 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 87 K C 2.219 178.862 176.600 0.072 0.000 1.047 87 K CA 0.971 57.297 56.287 0.066 0.000 0.937 87 K CB 0.054 32.579 32.500 0.043 0.000 0.718 87 K HN -0.004 nan 8.250 nan 0.000 0.438 88 R N -0.248 120.303 120.500 0.085 0.000 2.094 88 R HA -0.181 4.158 4.340 -0.001 0.000 0.239 88 R C 2.330 178.702 176.300 0.120 0.000 1.137 88 R CA 1.945 58.096 56.100 0.084 0.000 0.943 88 R CB -0.616 29.736 30.300 0.087 0.000 0.850 88 R HN 0.225 nan 8.270 nan 0.000 0.433 89 F N 2.046 121.999 119.950 0.005 0.000 2.046 89 F HA -0.280 4.247 4.527 -0.001 0.000 0.297 89 F C 2.749 178.552 175.800 0.004 0.000 1.123 89 F CA 2.516 60.519 58.000 0.005 0.000 1.199 89 F CB -0.787 38.216 39.000 0.005 0.000 0.972 89 F HN -0.019 nan 8.300 nan 0.000 0.474 90 K N 0.299 120.682 120.400 -0.029 0.000 2.044 90 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 90 K C 2.056 178.566 176.600 -0.151 0.000 1.049 90 K CA 2.523 58.725 56.287 -0.142 0.000 0.927 90 K CB -2.003 30.494 32.500 -0.005 0.000 0.713 90 K HN 0.595 nan 8.250 nan 0.000 0.443 91 E N 0.811 120.967 120.200 -0.074 0.000 2.005 91 E HA -0.061 4.288 4.350 -0.001 0.000 0.198 91 E C 2.129 178.676 176.600 -0.089 0.000 1.010 91 E CA 1.650 58.015 56.400 -0.059 0.000 0.825 91 E CB -1.029 28.658 29.700 -0.022 0.000 0.769 91 E HN 0.682 nan 8.360 nan 0.000 0.456 92 L N 1.168 122.341 121.223 -0.084 0.000 2.010 92 L HA -0.218 4.122 4.340 -0.001 0.000 0.219 92 L C 2.564 179.343 176.870 -0.153 0.000 1.077 92 L CA 3.421 58.207 54.840 -0.089 0.000 0.773 92 L CB -1.229 40.802 42.059 -0.047 0.000 0.892 92 L HN 0.429 nan 8.230 nan 0.000 0.436 93 T N -0.100 114.276 114.554 -0.298 0.000 2.635 93 T HA -0.302 4.048 4.350 -0.001 0.000 0.267 93 T C 2.173 176.767 174.700 -0.176 0.000 1.040 93 T CA 2.867 64.779 62.100 -0.313 0.000 1.156 93 T CB -0.584 67.969 68.868 -0.525 0.000 0.863 93 T HN 0.643 nan 8.240 nan 0.000 0.430 94 R N 1.152 121.562 120.500 -0.150 0.000 2.119 94 R HA -0.185 4.155 4.340 -0.001 0.000 0.246 94 R C 2.582 178.841 176.300 -0.069 0.000 1.146 94 R CA 2.522 58.567 56.100 -0.092 0.000 0.962 94 R CB -2.071 28.186 30.300 -0.072 0.000 0.863 94 R HN 0.562 nan 8.270 nan 0.000 0.442 95 T N 1.436 115.950 114.554 -0.067 0.000 2.684 95 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 95 T C 2.045 176.719 174.700 -0.043 0.000 1.036 95 T CA 1.591 63.663 62.100 -0.046 0.000 1.148 95 T CB -0.273 68.571 68.868 -0.040 0.000 0.863 95 T HN 0.413 nan 8.240 nan 0.000 0.436 96 L N 0.604 121.795 121.223 -0.053 0.000 2.291 96 L HA -0.034 4.306 4.340 -0.001 0.000 0.214 96 L C 2.649 179.496 176.870 -0.039 0.000 1.120 96 L CA 0.942 55.757 54.840 -0.041 0.000 0.799 96 L CB -0.861 41.172 42.059 -0.044 0.000 0.925 96 L HN 0.283 nan 8.230 nan 0.000 0.446 97 T N -0.719 113.806 114.554 -0.049 0.000 3.014 97 T HA -0.059 4.291 4.350 -0.001 0.000 0.263 97 T C 1.762 176.444 174.700 -0.030 0.000 1.078 97 T CA 1.226 63.303 62.100 -0.040 0.000 1.135 97 T CB -0.460 68.379 68.868 -0.048 0.000 0.895 97 T HN 0.584 nan 8.240 nan 0.000 0.480 98 N N 0.468 119.149 118.700 -0.031 0.000 2.362 98 N HA 0.577 5.317 4.740 -0.001 0.000 0.204 98 N C 0.173 175.671 175.510 -0.018 0.000 1.166 98 N CA 0.645 53.681 53.050 -0.023 0.000 0.831 98 N CB -0.517 37.956 38.487 -0.024 0.000 1.008 98 N HN 0.514 nan 8.380 nan 0.000 0.472 99 L N 0.000 121.212 121.223 -0.018 0.000 0.000 99 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 99 L CA 0.000 54.832 54.840 -0.014 0.000 0.000 99 L CB 0.000 42.051 42.059 -0.014 0.000 0.000 99 L HN 0.000 nan 8.230 nan 0.000 0.000