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 3mli_1_B DATA FIRST_RESID 13 DATA SEQUENCE NPLDKWNDII FHASKKLSKK ELERLLELLA LCETFIEKED LEEKFESFAK DATA SEQUENCE ALRIDEELQQ KIESRKTDIV IQSMANILSG LEHHH 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.550 175.510 0.066 0.000 1.280 13 N CA 0.000 53.079 53.050 0.049 0.000 0.885 13 N CB 0.000 38.517 38.487 0.051 0.000 1.341 14 P HA 0.039 nan 4.420 nan 0.000 0.221 14 P C 1.772 179.147 177.300 0.125 0.000 1.150 14 P CA 0.707 63.856 63.100 0.082 0.000 0.800 14 P CB 0.253 31.982 31.700 0.048 0.000 0.787 15 L N -0.220 121.063 121.223 0.100 0.000 2.109 15 L HA -0.058 4.279 4.340 -0.005 0.000 0.207 15 L C 2.412 179.421 176.870 0.232 0.000 1.086 15 L CA 2.857 57.786 54.840 0.149 0.000 0.760 15 L CB -2.379 39.726 42.059 0.077 0.000 0.910 15 L HN 0.202 nan 8.230 nan 0.000 0.437 16 D N -0.496 119.999 120.400 0.159 0.000 2.117 16 D HA -0.217 4.420 4.640 -0.005 0.000 0.197 16 D C 2.238 178.634 176.300 0.161 0.000 0.987 16 D CA 1.401 55.488 54.000 0.145 0.000 0.829 16 D CB -0.335 nan 40.800 nan 0.000 0.961 16 D HN 0.608 nan 8.370 nan 0.000 0.460 17 K N -1.217 119.280 120.400 0.161 0.000 2.062 17 K HA -0.046 4.270 4.320 -0.005 0.000 0.205 17 K C 2.062 178.768 176.600 0.177 0.000 1.051 17 K CA 0.823 57.200 56.287 0.149 0.000 0.941 17 K CB -0.455 32.120 32.500 0.126 0.000 0.719 17 K HN 0.725 nan 8.250 nan 0.000 0.440 18 W N 3.190 124.514 121.300 0.039 0.000 2.358 18 W HA -0.141 4.519 4.660 -0.001 0.000 0.303 18 W C 1.703 178.235 176.519 0.022 0.000 1.208 18 W CA 1.336 58.694 57.345 0.021 0.000 1.274 18 W CB -0.319 29.149 29.460 0.013 0.000 1.138 18 W HN 0.083 nan 8.180 nan 0.000 0.515 19 N N 0.509 119.306 118.700 0.161 0.000 2.069 19 N HA -0.240 4.497 4.740 -0.005 0.000 0.191 19 N C 1.244 176.766 175.510 0.021 0.000 1.031 19 N CA 2.150 55.232 53.050 0.053 0.000 0.852 19 N CB -0.817 37.843 38.487 0.288 0.000 1.018 19 N HN 0.276 nan 8.380 nan 0.000 0.423 20 D N 0.705 121.137 120.400 0.054 0.000 2.123 20 D HA -0.089 4.548 4.640 -0.005 0.000 0.196 20 D C 2.050 178.315 176.300 -0.058 0.000 0.992 20 D CA 0.781 54.820 54.000 0.064 0.000 0.833 20 D CB 0.071 40.969 40.800 0.164 0.000 0.954 20 D HN 0.129 nan 8.370 nan 0.000 0.455 21 I N 0.660 121.155 120.570 -0.125 0.000 2.202 21 I HA -0.208 3.959 4.170 -0.005 0.000 0.242 21 I C 2.210 178.115 176.117 -0.354 0.000 1.091 21 I CA 0.688 61.883 61.300 -0.175 0.000 1.368 21 I CB -0.724 37.183 38.000 -0.155 0.000 1.058 21 I HN 0.198 nan 8.210 nan 0.000 0.410 22 I N 0.624 120.805 120.570 -0.648 0.000 2.264 22 I HA -0.293 3.873 4.170 -0.005 0.000 0.248 22 I C 2.513 178.128 176.117 -0.835 0.000 1.111 22 I CA 1.972 62.750 61.300 -0.870 0.000 1.382 22 I CB -1.077 36.111 38.000 -1.353 0.000 1.060 22 I HN 0.120 nan 8.210 nan 0.000 0.418 23 F N -0.286 119.381 119.950 -0.471 0.000 2.569 23 F HA -0.028 4.497 4.527 -0.003 0.000 0.295 23 F C 2.240 177.725 175.800 -0.526 0.000 1.115 23 F CA 0.664 58.356 58.000 -0.512 0.000 1.450 23 F CB -0.397 38.258 39.000 -0.576 0.000 1.107 23 F HN 0.191 nan 8.300 nan 0.000 0.563 24 H N -1.139 117.949 119.070 0.031 0.000 2.705 24 H HA 0.466 5.020 4.556 -0.003 0.000 0.269 24 H C 0.974 176.289 175.328 -0.020 0.000 0.998 24 H CA -0.012 56.045 56.048 0.014 0.000 1.193 24 H CB 0.271 30.049 29.762 0.025 0.000 1.485 24 H HN 0.095 nan 8.280 nan 0.000 0.521 25 A N 1.381 124.192 122.820 -0.016 0.000 2.287 25 A HA 0.383 4.700 4.320 -0.005 0.000 0.273 25 A C 0.585 178.149 177.584 -0.032 0.000 1.091 25 A CA -0.390 51.630 52.037 -0.027 0.000 0.817 25 A CB 0.228 19.181 19.000 -0.077 0.000 1.069 25 A HN 0.407 nan 8.150 nan 0.000 0.492 26 S N 0.228 115.918 115.700 -0.016 0.000 2.558 26 S HA 0.334 4.800 4.470 -0.005 0.000 0.287 26 S C 1.350 175.926 174.600 -0.040 0.000 1.321 26 S CA 0.349 58.540 58.200 -0.015 0.000 1.048 26 S CB 0.615 63.813 63.200 -0.003 0.000 0.844 26 S HN 1.341 nan 8.310 nan 0.000 0.512 27 K N 2.312 122.693 120.400 -0.031 0.000 2.103 27 K HA -0.081 4.236 4.320 -0.005 0.000 0.207 27 K C 2.598 179.172 176.600 -0.043 0.000 1.048 27 K CA 2.349 58.611 56.287 -0.042 0.000 0.930 27 K CB -2.063 30.424 32.500 -0.021 0.000 0.716 27 K HN 0.988 nan 8.250 nan 0.000 0.444 28 K N 1.045 121.428 120.400 -0.027 0.000 2.001 28 K HA -0.021 4.296 4.320 -0.005 0.000 0.214 28 K C 2.454 179.035 176.600 -0.032 0.000 1.050 28 K CA 1.759 58.033 56.287 -0.023 0.000 0.934 28 K CB -1.048 nan 32.500 nan 0.000 0.718 28 K HN 0.461 nan 8.250 nan 0.000 0.443 29 L N 0.642 121.844 121.223 -0.035 0.000 2.017 29 L HA -0.154 4.183 4.340 -0.005 0.000 0.208 29 L C 2.946 179.775 176.870 -0.069 0.000 1.073 29 L CA 1.559 56.374 54.840 -0.041 0.000 0.745 29 L CB -0.322 41.719 42.059 -0.031 0.000 0.894 29 L HN 0.376 nan 8.230 nan 0.000 0.432 30 S N -0.201 115.434 115.700 -0.108 0.000 2.356 30 S HA -0.222 4.244 4.470 -0.005 0.000 0.223 30 S C 2.475 176.999 174.600 -0.126 0.000 1.032 30 S CA 1.785 59.883 58.200 -0.170 0.000 1.005 30 S CB -0.360 62.691 63.200 -0.248 0.000 0.867 30 S HN 0.486 nan 8.310 nan 0.000 0.449 31 K N 1.324 121.670 120.400 -0.089 0.000 2.063 31 K HA -0.111 4.206 4.320 -0.005 0.000 0.208 31 K C 2.238 178.815 176.600 -0.038 0.000 1.048 31 K CA 2.119 58.372 56.287 -0.057 0.000 0.928 31 K CB -1.706 nan 32.500 nan 0.000 0.713 31 K HN 0.555 nan 8.250 nan 0.000 0.442 32 K N 0.964 121.343 120.400 -0.035 0.000 2.002 32 K HA -0.121 4.196 4.320 -0.005 0.000 0.209 32 K C 2.195 178.787 176.600 -0.013 0.000 1.048 32 K CA 1.949 58.222 56.287 -0.023 0.000 0.930 32 K CB -0.674 31.811 32.500 -0.025 0.000 0.714 32 K HN 0.628 nan 8.250 nan 0.000 0.438 33 E N 0.582 120.773 120.200 -0.014 0.000 2.051 33 E HA -0.042 4.305 4.350 -0.005 0.000 0.192 33 E C 1.962 178.589 176.600 0.045 0.000 0.991 33 E CA 1.286 57.697 56.400 0.018 0.000 0.799 33 E CB -0.281 29.430 29.700 0.019 0.000 0.748 33 E HN 0.525 nan 8.360 nan 0.000 0.449 34 L N 0.229 121.465 121.223 0.022 0.000 2.046 34 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 34 L C 2.626 179.519 176.870 0.039 0.000 1.077 34 L CA 1.626 56.496 54.840 0.050 0.000 0.747 34 L CB -0.575 41.488 42.059 0.008 0.000 0.896 34 L HN 0.141 nan 8.230 nan 0.000 0.432 35 E N 0.227 120.436 120.200 0.016 0.000 2.204 35 E HA -0.224 4.123 4.350 -0.005 0.000 0.195 35 E C 2.277 178.884 176.600 0.013 0.000 0.990 35 E CA 1.111 57.518 56.400 0.012 0.000 0.821 35 E CB -0.193 29.508 29.700 0.002 0.000 0.750 35 E HN 0.396 nan 8.360 nan 0.000 0.477 36 R N -0.382 120.127 120.500 0.015 0.000 2.075 36 R HA 0.005 4.342 4.340 -0.005 0.000 0.232 36 R C 2.625 178.935 176.300 0.016 0.000 1.126 36 R CA 1.531 57.638 56.100 0.012 0.000 0.963 36 R CB -0.377 29.931 30.300 0.013 0.000 0.858 36 R HN 0.378 nan 8.270 nan 0.000 0.435 37 L N 0.684 121.927 121.223 0.034 0.000 2.109 37 L HA -0.140 4.197 4.340 -0.005 0.000 0.207 37 L C 2.426 179.310 176.870 0.022 0.000 1.086 37 L CA 0.844 55.702 54.840 0.030 0.000 0.760 37 L CB -0.310 41.783 42.059 0.057 0.000 0.910 37 L HN 0.213 nan 8.230 nan 0.000 0.437 38 L N -0.338 120.902 121.223 0.028 0.000 2.017 38 L HA -0.224 4.113 4.340 -0.005 0.000 0.208 38 L C 2.607 179.485 176.870 0.013 0.000 1.073 38 L CA 1.375 56.230 54.840 0.024 0.000 0.745 38 L CB -0.464 41.611 42.059 0.026 0.000 0.894 38 L HN 0.293 nan 8.230 nan 0.000 0.432 39 E N 0.158 120.363 120.200 0.008 0.000 2.110 39 E HA -0.248 4.098 4.350 -0.005 0.000 0.193 39 E C 2.229 178.826 176.600 -0.006 0.000 0.988 39 E CA 1.017 57.417 56.400 0.001 0.000 0.804 39 E CB 0.081 29.779 29.700 -0.003 0.000 0.745 39 E HN 0.218 nan 8.360 nan 0.000 0.458 40 L N 0.419 121.637 121.223 -0.008 0.000 2.017 40 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 40 L C 2.353 179.212 176.870 -0.017 0.000 1.073 40 L CA 1.237 56.066 54.840 -0.019 0.000 0.745 40 L CB -0.796 41.251 42.059 -0.020 0.000 0.894 40 L HN 0.289 nan 8.230 nan 0.000 0.432 41 L N -0.595 120.625 121.223 -0.005 0.000 2.083 41 L HA -0.128 4.209 4.340 -0.005 0.000 0.209 41 L C 2.447 179.317 176.870 0.001 0.000 1.083 41 L CA 2.010 56.851 54.840 0.002 0.000 0.752 41 L CB -0.921 41.149 42.059 0.018 0.000 0.899 41 L HN 0.205 nan 8.230 nan 0.000 0.433 42 A N -0.672 122.150 122.820 0.004 0.000 1.898 42 A HA -0.152 4.165 4.320 -0.005 0.000 0.216 42 A C 2.280 179.866 177.584 0.003 0.000 1.181 42 A CA 1.900 53.940 52.037 0.005 0.000 0.620 42 A CB -0.854 18.150 19.000 0.007 0.000 0.819 42 A HN 0.475 nan 8.150 nan 0.000 0.442 43 L N -1.052 120.168 121.223 -0.004 0.000 2.017 43 L HA -0.236 4.101 4.340 -0.005 0.000 0.208 43 L C 2.825 179.699 176.870 0.007 0.000 1.073 43 L CA 1.610 56.447 54.840 -0.006 0.000 0.745 43 L CB -0.516 41.523 42.059 -0.033 0.000 0.894 43 L HN 0.641 nan 8.230 nan 0.000 0.432 44 C N 0.141 119.429 119.300 -0.018 0.000 2.413 44 C HA -0.193 4.264 4.460 -0.005 0.000 0.277 44 C C 2.715 177.697 174.990 -0.013 0.000 1.228 44 C CA 1.360 60.364 59.018 -0.023 0.000 1.731 44 C CB -0.668 27.043 27.740 -0.049 0.000 2.042 44 C HN 0.519 nan 8.230 nan 0.000 0.468 45 E N -0.520 119.654 120.200 -0.042 0.000 2.072 45 E HA -0.160 4.187 4.350 -0.005 0.000 0.191 45 E C 2.215 178.791 176.600 -0.039 0.000 0.985 45 E CA 1.845 58.201 56.400 -0.073 0.000 0.801 45 E CB -0.326 29.356 29.700 -0.031 0.000 0.750 45 E HN 0.666 nan 8.360 nan 0.000 0.452 46 T N 1.182 115.740 114.554 0.006 0.000 2.720 46 T HA -0.181 4.166 4.350 -0.005 0.000 0.268 46 T C 1.506 176.227 174.700 0.036 0.000 1.037 46 T CA 1.091 63.201 62.100 0.017 0.000 1.144 46 T CB -0.398 68.488 68.868 0.030 0.000 0.864 46 T HN 0.158 nan 8.240 nan 0.000 0.444 47 F N 1.801 121.701 119.950 -0.084 0.000 2.126 47 F HA -0.058 4.451 4.527 -0.030 0.000 0.299 47 F C 1.948 177.686 175.800 -0.104 0.000 1.096 47 F CA 0.899 58.847 58.000 -0.087 0.000 1.255 47 F CB -0.500 38.444 39.000 -0.092 0.000 0.997 47 F HN 0.101 nan 8.300 nan 0.000 0.479 48 I N 0.020 120.496 120.570 -0.157 0.000 2.286 48 I HA -0.286 3.881 4.170 -0.005 0.000 0.248 48 I C 2.215 178.196 176.117 -0.227 0.000 1.115 48 I CA 1.719 62.855 61.300 -0.274 0.000 1.392 48 I CB -0.599 37.208 38.000 -0.323 0.000 1.065 48 I HN 0.188 nan 8.210 nan 0.000 0.418 49 E N 0.661 120.773 120.200 -0.147 0.000 2.107 49 E HA -0.192 4.155 4.350 -0.005 0.000 0.191 49 E C 2.212 178.739 176.600 -0.121 0.000 0.982 49 E CA 0.773 57.112 56.400 -0.100 0.000 0.809 49 E CB 0.038 29.706 29.700 -0.054 0.000 0.756 49 E HN 0.207 nan 8.360 nan 0.000 0.459 50 K N 0.720 121.030 120.400 -0.149 0.000 2.097 50 K HA -0.176 4.141 4.320 -0.005 0.000 0.206 50 K C 1.506 177.974 176.600 -0.220 0.000 1.049 50 K CA 1.134 57.332 56.287 -0.148 0.000 0.933 50 K CB 0.145 32.581 32.500 -0.107 0.000 0.717 50 K HN -0.052 nan 8.250 nan 0.000 0.442 51 E N 0.675 120.653 120.200 -0.370 0.000 2.478 51 E HA -0.046 4.301 4.350 -0.005 0.000 0.194 51 E C -0.588 175.877 176.600 -0.224 0.000 1.045 51 E CA 0.169 56.344 56.400 -0.375 0.000 0.868 51 E CB 0.114 29.422 29.700 -0.653 0.000 0.885 51 E HN 0.160 nan 8.360 nan 0.000 0.505 52 D N -0.778 119.520 120.400 -0.171 0.000 2.716 52 D HA -0.195 4.442 4.640 -0.005 0.000 0.239 52 D C -0.599 175.651 176.300 -0.085 0.000 1.125 52 D CA 0.371 54.310 54.000 -0.102 0.000 0.681 52 D CB -1.179 39.575 40.800 -0.076 0.000 1.070 52 D HN 0.230 nan 8.370 nan 0.000 0.432 53 L N 0.207 121.372 121.223 -0.096 0.000 2.965 53 L HA 0.208 4.545 4.340 -0.005 0.000 0.254 53 L C 1.722 178.610 176.870 0.029 0.000 1.220 53 L CA -0.395 54.416 54.840 -0.049 0.000 1.023 53 L CB 0.418 42.425 42.059 -0.085 0.000 1.355 53 L HN -0.068 nan 8.230 nan 0.000 0.545 54 E N 1.036 121.253 120.200 0.029 0.000 2.045 54 E HA -0.308 4.039 4.350 -0.005 0.000 0.212 54 E C 2.058 178.736 176.600 0.129 0.000 1.039 54 E CA 2.100 58.552 56.400 0.086 0.000 0.860 54 E CB -0.138 29.590 29.700 0.047 0.000 0.776 54 E HN 0.472 nan 8.360 nan 0.000 0.467 55 E N 1.341 121.587 120.200 0.077 0.000 2.150 55 E HA -0.209 4.138 4.350 -0.005 0.000 0.193 55 E C 2.072 178.721 176.600 0.080 0.000 0.985 55 E CA 1.431 57.872 56.400 0.067 0.000 0.814 55 E CB -0.266 29.457 29.700 0.039 0.000 0.752 55 E HN 0.050 nan 8.360 nan 0.000 0.466 56 K N 0.088 120.539 120.400 0.086 0.000 2.097 56 K HA -0.102 4.215 4.320 -0.005 0.000 0.206 56 K C 1.988 178.683 176.600 0.158 0.000 1.049 56 K CA 1.171 57.513 56.287 0.091 0.000 0.933 56 K CB -0.971 31.563 32.500 0.056 0.000 0.717 56 K HN 0.408 nan 8.250 nan 0.000 0.442 57 F N 1.576 121.545 119.950 0.031 0.000 2.163 57 F HA 0.056 4.597 4.527 0.023 0.000 0.297 57 F C 2.085 177.971 175.800 0.143 0.000 1.094 57 F CA 1.718 59.764 58.000 0.076 0.000 1.290 57 F CB -0.126 38.891 39.000 0.029 0.000 1.017 57 F HN 0.260 nan 8.300 nan 0.000 0.483 58 E N -0.850 119.368 120.200 0.031 0.000 2.204 58 E HA -0.150 4.197 4.350 -0.005 0.000 0.194 58 E C 2.103 178.665 176.600 -0.063 0.000 0.989 58 E CA 1.150 57.511 56.400 -0.065 0.000 0.824 58 E CB -0.179 29.533 29.700 0.021 0.000 0.756 58 E HN 0.233 nan 8.360 nan 0.000 0.477 59 S N -0.458 115.246 115.700 0.006 0.000 2.558 59 S HA 0.031 4.498 4.470 -0.005 0.000 0.217 59 S C 1.042 175.670 174.600 0.046 0.000 0.975 59 S CA -0.068 58.142 58.200 0.018 0.000 0.912 59 S CB 0.100 63.324 63.200 0.039 0.000 0.776 59 S HN 0.268 nan 8.310 nan 0.000 0.526 60 F N 1.896 121.770 119.950 -0.128 0.000 2.383 60 F HA 0.348 4.866 4.527 -0.014 0.000 0.287 60 F C 2.102 177.779 175.800 -0.206 0.000 1.069 60 F CA 0.784 58.708 58.000 -0.127 0.000 1.402 60 F CB -0.524 38.429 39.000 -0.077 0.000 1.116 60 F HN 0.143 nan 8.300 nan 0.000 0.549 61 A N 0.850 123.504 122.820 -0.278 0.000 1.969 61 A HA -0.091 4.225 4.320 -0.005 0.000 0.218 61 A C 2.222 179.656 177.584 -0.250 0.000 1.169 61 A CA 2.207 54.025 52.037 -0.365 0.000 0.635 61 A CB -1.280 17.441 19.000 -0.466 0.000 0.810 61 A HN 0.387 nan 8.150 nan 0.000 0.445 62 K N -0.603 119.688 120.400 -0.181 0.000 2.167 62 K HA 0.371 4.688 4.320 -0.005 0.000 0.203 62 K C 2.245 178.763 176.600 -0.137 0.000 1.052 62 K CA 1.493 57.704 56.287 -0.127 0.000 0.956 62 K CB -1.205 31.246 32.500 -0.083 0.000 0.735 62 K HN 0.843 nan 8.250 nan 0.000 0.451 63 A N 0.851 123.567 122.820 -0.172 0.000 2.070 63 A HA 0.070 4.387 4.320 -0.005 0.000 0.220 63 A C 2.309 179.767 177.584 -0.209 0.000 1.159 63 A CA 1.424 53.356 52.037 -0.175 0.000 0.656 63 A CB -0.482 18.405 19.000 -0.188 0.000 0.800 63 A HN 0.634 nan 8.150 nan 0.000 0.453 64 L N -0.232 120.830 121.223 -0.267 0.000 2.042 64 L HA -0.198 4.138 4.340 -0.005 0.000 0.210 64 L C 2.803 179.587 176.870 -0.143 0.000 1.076 64 L CA 2.591 57.290 54.840 -0.234 0.000 0.749 64 L CB -0.490 41.422 42.059 -0.246 0.000 0.893 64 L HN 0.404 nan 8.230 nan 0.000 0.432 65 R N -0.202 120.227 120.500 -0.118 0.000 2.120 65 R HA -0.053 4.284 4.340 -0.005 0.000 0.234 65 R C 2.065 178.324 176.300 -0.069 0.000 1.123 65 R CA 2.370 58.422 56.100 -0.081 0.000 0.975 65 R CB -1.989 28.270 30.300 -0.069 0.000 0.866 65 R HN 0.650 nan 8.270 nan 0.000 0.446 66 I N -0.067 120.458 120.570 -0.075 0.000 3.526 66 I HA 0.279 4.446 4.170 -0.005 0.000 0.294 66 I C 0.817 176.899 176.117 -0.059 0.000 1.229 66 I CA 0.694 61.959 61.300 -0.059 0.000 1.408 66 I CB 0.076 38.045 38.000 -0.051 0.000 1.127 66 I HN 0.369 nan 8.210 nan 0.000 0.439 67 D N 0.993 121.347 120.400 -0.077 0.000 2.317 67 D HA 0.512 5.149 4.640 -0.005 0.000 0.234 67 D C 1.305 177.566 176.300 -0.065 0.000 1.112 67 D CA 0.598 54.555 54.000 -0.071 0.000 0.840 67 D CB 1.489 42.236 40.800 -0.089 0.000 1.078 67 D HN 0.466 nan 8.370 nan 0.000 0.486 68 E N 3.025 123.198 120.200 -0.046 0.000 2.152 68 E HA -0.154 4.192 4.350 -0.005 0.000 0.192 68 E C 1.493 178.072 176.600 -0.034 0.000 0.983 68 E CA 1.218 57.596 56.400 -0.037 0.000 0.818 68 E CB -0.571 29.113 29.700 -0.026 0.000 0.758 68 E HN 0.752 nan 8.360 nan 0.000 0.467 69 E N -0.700 119.480 120.200 -0.032 0.000 2.072 69 E HA -0.051 4.296 4.350 -0.005 0.000 0.191 69 E C 2.141 178.723 176.600 -0.030 0.000 0.985 69 E CA 1.041 57.427 56.400 -0.023 0.000 0.801 69 E CB -0.041 29.651 29.700 -0.014 0.000 0.750 69 E HN 0.404 nan 8.360 nan 0.000 0.452 70 L N 1.148 122.336 121.223 -0.057 0.000 2.109 70 L HA -0.147 4.189 4.340 -0.005 0.000 0.207 70 L C 2.164 178.984 176.870 -0.083 0.000 1.086 70 L CA 1.604 56.391 54.840 -0.088 0.000 0.760 70 L CB -0.180 41.767 42.059 -0.188 0.000 0.910 70 L HN 0.040 nan 8.230 nan 0.000 0.437 71 Q N -0.771 118.982 119.800 -0.078 0.000 2.112 71 Q HA -0.311 4.025 4.340 -0.005 0.000 0.206 71 Q C 2.084 178.060 176.000 -0.039 0.000 0.987 71 Q CA 2.356 58.122 55.803 -0.062 0.000 0.858 71 Q CB -0.075 28.631 28.738 -0.053 0.000 0.905 71 Q HN 0.784 nan 8.270 nan 0.000 0.420 72 Q N -0.588 119.195 119.800 -0.028 0.000 2.137 72 Q HA -0.075 4.262 4.340 -0.005 0.000 0.198 72 Q C 1.933 177.928 176.000 -0.009 0.000 0.960 72 Q CA 1.224 57.017 55.803 -0.016 0.000 0.847 72 Q CB -0.341 28.390 28.738 -0.011 0.000 0.915 72 Q HN -0.097 nan 8.270 nan 0.000 0.448 73 K N 0.549 120.946 120.400 -0.005 0.000 2.057 73 K HA -0.045 4.272 4.320 -0.005 0.000 0.207 73 K C 1.983 178.595 176.600 0.019 0.000 1.049 73 K CA 1.283 57.578 56.287 0.013 0.000 0.931 73 K CB -0.542 31.975 32.500 0.028 0.000 0.714 73 K HN 0.423 nan 8.250 nan 0.000 0.440 74 I N 1.085 121.658 120.570 0.006 0.000 2.233 74 I HA -0.076 4.091 4.170 -0.005 0.000 0.243 74 I C 2.583 178.697 176.117 -0.006 0.000 1.093 74 I CA 1.374 62.680 61.300 0.010 0.000 1.380 74 I CB -1.254 36.738 38.000 -0.013 0.000 1.067 74 I HN 0.313 nan 8.210 nan 0.000 0.413 75 E N 0.498 120.689 120.200 -0.015 0.000 2.118 75 E HA -0.201 4.146 4.350 -0.005 0.000 0.195 75 E C 2.371 178.959 176.600 -0.019 0.000 0.992 75 E CA 1.356 57.744 56.400 -0.020 0.000 0.804 75 E CB -0.182 29.507 29.700 -0.017 0.000 0.741 75 E HN 0.353 nan 8.360 nan 0.000 0.458 76 S N 0.157 115.851 115.700 -0.010 0.000 2.356 76 S HA -0.172 4.295 4.470 -0.005 0.000 0.223 76 S C 2.084 176.676 174.600 -0.013 0.000 1.032 76 S CA 1.497 59.692 58.200 -0.008 0.000 1.005 76 S CB 0.018 63.219 63.200 0.001 0.000 0.867 76 S HN 0.153 nan 8.310 nan 0.000 0.449 77 R N 0.721 121.216 120.500 -0.008 0.000 2.075 77 R HA 0.067 4.403 4.340 -0.005 0.000 0.232 77 R C 2.515 178.789 176.300 -0.044 0.000 1.126 77 R CA 1.323 57.414 56.100 -0.014 0.000 0.963 77 R CB -0.214 30.090 30.300 0.008 0.000 0.858 77 R HN 0.333 nan 8.270 nan 0.000 0.435 78 K N -0.605 119.762 120.400 -0.053 0.000 2.015 78 K HA -0.186 4.131 4.320 -0.005 0.000 0.216 78 K C 1.867 178.391 176.600 -0.126 0.000 1.052 78 K CA 2.409 58.637 56.287 -0.099 0.000 0.937 78 K CB -0.263 32.188 32.500 -0.083 0.000 0.719 78 K HN 0.244 nan 8.250 nan 0.000 0.446 79 T N 1.441 115.947 114.554 -0.081 0.000 2.665 79 T HA -0.170 4.176 4.350 -0.005 0.000 0.268 79 T C 1.324 175.986 174.700 -0.064 0.000 1.035 79 T CA 1.842 63.904 62.100 -0.064 0.000 1.151 79 T CB -0.427 68.423 68.868 -0.030 0.000 0.862 79 T HN 0.273 nan 8.240 nan 0.000 0.438 80 D N 0.796 121.165 120.400 -0.051 0.000 2.097 80 D HA -0.014 4.623 4.640 -0.005 0.000 0.195 80 D C 2.129 178.394 176.300 -0.059 0.000 0.989 80 D CA 0.761 54.737 54.000 -0.041 0.000 0.827 80 D CB -0.470 40.313 40.800 -0.027 0.000 0.966 80 D HN 0.346 nan 8.370 nan 0.000 0.456 81 I N 0.377 120.893 120.570 -0.090 0.000 2.163 81 I HA -0.256 3.911 4.170 -0.005 0.000 0.243 81 I C 2.532 178.550 176.117 -0.166 0.000 1.085 81 I CA 0.693 61.922 61.300 -0.118 0.000 1.347 81 I CB -0.175 37.739 38.000 -0.143 0.000 1.044 81 I HN -0.110 nan 8.210 nan 0.000 0.408 82 V N 1.040 120.795 119.914 -0.265 0.000 2.287 82 V HA -0.314 3.803 4.120 -0.005 0.000 0.248 82 V C 2.296 178.352 176.094 -0.062 0.000 1.053 82 V CA 2.118 64.193 62.300 -0.374 0.000 1.027 82 V CB -0.335 31.246 31.823 -0.403 0.000 0.646 82 V HN 0.315 nan 8.190 nan 0.000 0.447 83 I N -0.563 119.994 120.570 -0.022 0.000 2.163 83 I HA -0.316 3.851 4.170 -0.005 0.000 0.243 83 I C 2.613 178.758 176.117 0.047 0.000 1.085 83 I CA 1.880 63.200 61.300 0.034 0.000 1.347 83 I CB -0.368 37.642 38.000 0.016 0.000 1.044 83 I HN 0.342 nan 8.210 nan 0.000 0.408 84 Q N 0.436 120.249 119.800 0.021 0.000 2.084 84 Q HA -0.198 4.139 4.340 -0.005 0.000 0.202 84 Q C 2.325 178.361 176.000 0.060 0.000 0.978 84 Q CA 2.202 58.022 55.803 0.028 0.000 0.844 84 Q CB -0.403 28.337 28.738 0.005 0.000 0.898 84 Q HN 0.359 nan 8.270 nan 0.000 0.426 85 S N -0.965 114.786 115.700 0.085 0.000 2.359 85 S HA -0.185 4.282 4.470 -0.005 0.000 0.224 85 S C 1.871 176.607 174.600 0.227 0.000 1.035 85 S CA 1.691 60.004 58.200 0.189 0.000 1.018 85 S CB -0.210 63.172 63.200 0.303 0.000 0.876 85 S HN 0.503 nan 8.310 nan 0.000 0.448 86 M N 0.757 120.511 119.600 0.258 0.000 2.086 86 M HA -0.097 4.380 4.480 -0.005 0.000 0.261 86 M C 2.493 178.856 176.300 0.104 0.000 1.067 86 M CA 1.606 57.019 55.300 0.189 0.000 1.116 86 M CB -0.615 32.102 32.600 0.195 0.000 1.348 86 M HN 0.492 nan 8.290 nan 0.000 0.407 87 A N 0.850 123.722 122.820 0.087 0.000 1.902 87 A HA -0.184 4.133 4.320 -0.005 0.000 0.217 87 A C 1.828 179.445 177.584 0.054 0.000 1.181 87 A CA 1.916 53.988 52.037 0.060 0.000 0.623 87 A CB -0.815 18.213 19.000 0.047 0.000 0.818 87 A HN 0.484 nan 8.150 nan 0.000 0.443 88 N N 0.160 118.893 118.700 0.056 0.000 2.120 88 N HA -0.107 4.630 4.740 -0.005 0.000 0.188 88 N C 1.628 177.160 175.510 0.036 0.000 1.024 88 N CA 1.596 54.670 53.050 0.040 0.000 0.852 88 N CB -0.475 38.034 38.487 0.037 0.000 1.003 88 N HN 0.586 nan 8.380 nan 0.000 0.424 89 I N 0.932 121.526 120.570 0.040 0.000 2.163 89 I HA -0.190 3.976 4.170 -0.005 0.000 0.240 89 I C 2.038 178.176 176.117 0.035 0.000 1.081 89 I CA 0.726 62.038 61.300 0.020 0.000 1.353 89 I CB -0.233 37.759 38.000 -0.013 0.000 1.054 89 I HN 0.030 nan 8.210 nan 0.000 0.407 90 L N -0.261 120.987 121.223 0.042 0.000 2.127 90 L HA -0.245 4.092 4.340 -0.005 0.000 0.211 90 L C 2.673 179.576 176.870 0.056 0.000 1.089 90 L CA 1.181 56.048 54.840 0.045 0.000 0.757 90 L CB -0.614 41.470 42.059 0.042 0.000 0.899 90 L HN 0.256 nan 8.230 nan 0.000 0.434 91 S N -0.023 115.720 115.700 0.072 0.000 2.368 91 S HA -0.101 4.366 4.470 -0.005 0.000 0.224 91 S C 1.956 176.693 174.600 0.229 0.000 1.029 91 S CA 1.299 59.575 58.200 0.127 0.000 0.988 91 S CB -0.260 63.005 63.200 0.110 0.000 0.838 91 S HN 0.539 nan 8.310 nan 0.000 0.462 92 G N 1.102 109.981 108.800 0.131 0.000 2.484 92 G HA2 0.070 4.027 3.960 -0.005 0.000 0.218 92 G HA3 0.070 4.027 3.960 -0.005 0.000 0.218 92 G C 1.592 176.574 174.900 0.137 0.000 1.130 92 G CA 1.000 46.172 45.100 0.120 0.000 0.784 92 G HN 0.633 nan 8.290 nan 0.000 0.543 93 L N 0.271 121.557 121.223 0.106 0.000 2.027 93 L HA 0.186 4.523 4.340 -0.005 0.000 0.206 93 L C 2.645 179.610 176.870 0.157 0.000 1.074 93 L CA 2.775 57.684 54.840 0.115 0.000 0.745 93 L CB -1.376 40.737 42.059 0.090 0.000 0.898 93 L HN 0.313 nan 8.230 nan 0.000 0.433 94 E N -1.276 118.941 120.200 0.028 0.000 2.153 94 E HA -0.170 4.176 4.350 -0.005 0.000 0.194 94 E C 2.147 178.622 176.600 -0.209 0.000 0.988 94 E CA 1.176 57.418 56.400 -0.263 0.000 0.811 94 E CB -0.308 29.212 29.700 -0.300 0.000 0.746 94 E HN 0.790 nan 8.360 nan 0.000 0.466 95 H N -2.053 117.002 119.070 -0.024 0.000 2.389 95 H HA -0.123 4.430 4.556 -0.004 0.000 0.299 95 H C 1.994 177.364 175.328 0.070 0.000 1.081 95 H CA 1.593 57.647 56.048 0.009 0.000 1.345 95 H CB -0.315 29.449 29.762 0.005 0.000 1.393 95 H HN 0.556 nan 8.280 nan 0.000 0.520 96 H N 0.534 119.734 119.070 0.217 0.000 2.567 96 H HA -0.013 4.540 4.556 -0.005 0.000 0.276 96 H C 0.931 176.364 175.328 0.175 0.000 1.016 96 H CA 0.173 56.321 56.048 0.167 0.000 1.186 96 H CB -1.097 28.738 29.762 0.122 0.000 1.351 96 H HN 0.485 nan 8.280 nan 0.000 0.605 97 H N 0.000 119.078 119.070 0.013 0.000 2.539 97 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 97 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 97 H CB 0.000 29.750 29.762 -0.020 0.000 1.292 97 H HN 0.000 nan 8.280 nan 0.000 0.496