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 2ouf_1_A DATA FIRST_RESID 13 DATA SEQUENCE NPLDKWNDII FHASKKLSKK ELERLLELLA LLETFIEKED LEEKFESFAK DATA SEQUENCE ALRIDEELQQ KIESRKTDIV IQSXANILSG 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 0.000 175.549 175.510 0.064 0.000 1.280 13 N CA 0.000 53.078 53.050 0.046 0.000 0.885 13 N CB 0.000 38.507 38.487 0.033 0.000 1.341 14 P HA -0.054 nan 4.420 nan 0.000 0.218 14 P C 1.414 178.785 177.300 0.119 0.000 1.148 14 P CA 0.987 64.127 63.100 0.068 0.000 0.822 14 P CB 0.183 31.901 31.700 0.030 0.000 0.784 15 L N -0.016 121.276 121.223 0.115 0.000 2.156 15 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 15 L C 1.962 178.986 176.870 0.257 0.000 1.095 15 L CA 1.770 56.729 54.840 0.198 0.000 0.770 15 L CB -1.424 40.720 42.059 0.143 0.000 0.914 15 L HN -0.119 nan 8.230 nan 0.000 0.439 16 D N -0.594 119.903 120.400 0.162 0.000 2.117 16 D HA -0.129 4.510 4.640 -0.000 0.000 0.198 16 D C 2.150 178.542 176.300 0.153 0.000 0.982 16 D CA 0.800 54.880 54.000 0.134 0.000 0.828 16 D CB 0.000 40.850 40.800 0.082 0.000 0.967 16 D HN 0.134 nan 8.370 nan 0.000 0.464 17 K N -0.054 120.440 120.400 0.156 0.000 2.057 17 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 17 K C 2.050 178.790 176.600 0.233 0.000 1.049 17 K CA 0.529 56.910 56.287 0.157 0.000 0.931 17 K CB -0.519 32.056 32.500 0.126 0.000 0.714 17 K HN 0.279 nan 8.250 nan 0.000 0.440 18 W N 3.247 124.587 121.300 0.068 0.000 2.335 18 W HA -0.181 4.480 4.660 0.003 0.000 0.311 18 W C 1.886 178.479 176.519 0.124 0.000 1.213 18 W CA 1.591 58.984 57.345 0.079 0.000 1.274 18 W CB -0.717 28.782 29.460 0.065 0.000 1.148 18 W HN 0.166 nan 8.180 nan 0.000 0.498 19 N N 0.108 118.887 118.700 0.132 0.000 2.166 19 N HA -0.200 4.540 4.740 -0.000 0.000 0.186 19 N C 1.181 176.778 175.510 0.145 0.000 1.019 19 N CA 1.951 55.016 53.050 0.025 0.000 0.856 19 N CB -0.440 38.090 38.487 0.072 0.000 0.993 19 N HN 0.086 nan 8.380 nan 0.000 0.426 20 D N 0.951 121.457 120.400 0.178 0.000 2.104 20 D HA -0.117 4.522 4.640 -0.000 0.000 0.194 20 D C 2.055 178.566 176.300 0.352 0.000 0.994 20 D CA 0.651 54.833 54.000 0.303 0.000 0.830 20 D CB -0.221 40.667 40.800 0.148 0.000 0.959 20 D HN 0.282 nan 8.370 nan 0.000 0.452 21 I N 1.097 121.762 120.570 0.158 0.000 2.202 21 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 21 I C 2.404 178.519 176.117 -0.003 0.000 1.091 21 I CA 0.590 61.946 61.300 0.094 0.000 1.368 21 I CB -0.883 37.167 38.000 0.083 0.000 1.058 21 I HN 0.039 nan 8.210 nan 0.000 0.410 22 I N 0.335 120.819 120.570 -0.143 0.000 2.151 22 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 22 I C 2.512 178.406 176.117 -0.371 0.000 1.080 22 I CA 1.927 63.032 61.300 -0.326 0.000 1.339 22 I CB -1.118 36.532 38.000 -0.583 0.000 1.039 22 I HN 0.105 nan 8.210 nan 0.000 0.409 23 F N -0.246 119.559 119.950 -0.242 0.000 2.710 23 F HA -0.059 4.468 4.527 -0.001 0.000 0.298 23 F C 2.188 177.680 175.800 -0.514 0.000 1.137 23 F CA 0.760 58.541 58.000 -0.365 0.000 1.444 23 F CB -0.423 38.329 39.000 -0.414 0.000 1.111 23 F HN 0.213 nan 8.300 nan 0.000 0.580 24 H N -1.449 117.653 119.070 0.053 0.000 2.740 24 H HA 0.445 5.001 4.556 -0.001 0.000 0.265 24 H C 1.173 176.496 175.328 -0.008 0.000 0.978 24 H CA 0.166 56.231 56.048 0.028 0.000 1.198 24 H CB 0.068 29.851 29.762 0.036 0.000 1.467 24 H HN 0.046 nan 8.280 nan 0.000 0.511 25 A N 1.268 124.108 122.820 0.034 0.000 2.386 25 A HA 0.313 4.632 4.320 -0.000 0.000 0.246 25 A C 0.698 178.261 177.584 -0.033 0.000 1.089 25 A CA -0.047 51.988 52.037 -0.003 0.000 0.790 25 A CB 0.005 18.984 19.000 -0.035 0.000 1.042 25 A HN 0.450 nan 8.150 nan 0.000 0.497 26 S N 0.284 115.969 115.700 -0.025 0.000 2.558 26 S HA 0.338 4.807 4.470 -0.000 0.000 0.287 26 S C 1.314 175.876 174.600 -0.063 0.000 1.321 26 S CA 0.410 58.590 58.200 -0.034 0.000 1.048 26 S CB 0.696 63.883 63.200 -0.022 0.000 0.844 26 S HN 1.360 nan 8.310 nan 0.000 0.512 27 K N 2.577 122.937 120.400 -0.066 0.000 2.097 27 K HA -0.113 4.206 4.320 -0.000 0.000 0.206 27 K C 2.083 178.637 176.600 -0.077 0.000 1.049 27 K CA 1.964 58.199 56.287 -0.087 0.000 0.933 27 K CB -1.100 31.357 32.500 -0.071 0.000 0.717 27 K HN 0.802 nan 8.250 nan 0.000 0.442 28 K N -0.033 120.335 120.400 -0.053 0.000 2.032 28 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 28 K C 2.212 178.785 176.600 -0.046 0.000 1.048 28 K CA 1.691 57.952 56.287 -0.043 0.000 0.927 28 K CB -0.281 32.202 32.500 -0.029 0.000 0.712 28 K HN 0.395 nan 8.250 nan 0.000 0.441 29 L N 0.521 121.717 121.223 -0.046 0.000 2.072 29 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 29 L C 2.598 179.432 176.870 -0.059 0.000 1.079 29 L CA 1.265 56.081 54.840 -0.040 0.000 0.752 29 L CB -0.455 41.587 42.059 -0.027 0.000 0.906 29 L HN 0.317 nan 8.230 nan 0.000 0.436 30 S N -0.280 115.362 115.700 -0.097 0.000 2.402 30 S HA -0.228 4.241 4.470 -0.000 0.000 0.229 30 S C 1.963 176.480 174.600 -0.138 0.000 1.021 30 S CA 1.081 59.192 58.200 -0.148 0.000 0.974 30 S CB -0.251 62.801 63.200 -0.247 0.000 0.800 30 S HN 0.343 nan 8.310 nan 0.000 0.484 31 K N 1.855 122.186 120.400 -0.116 0.000 2.025 31 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 31 K C 2.376 178.942 176.600 -0.057 0.000 1.049 31 K CA 1.344 57.575 56.287 -0.092 0.000 0.933 31 K CB -0.243 32.211 32.500 -0.077 0.000 0.714 31 K HN 0.431 nan 8.250 nan 0.000 0.438 32 K N 0.535 120.908 120.400 -0.044 0.000 2.097 32 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 32 K C 1.946 178.539 176.600 -0.013 0.000 1.049 32 K CA 1.911 58.184 56.287 -0.024 0.000 0.933 32 K CB -0.003 32.486 32.500 -0.019 0.000 0.717 32 K HN 0.092 nan 8.250 nan 0.000 0.442 33 E N 0.905 121.096 120.200 -0.016 0.000 2.076 33 E HA -0.072 4.277 4.350 -0.000 0.000 0.190 33 E C 1.979 178.595 176.600 0.028 0.000 0.979 33 E CA 0.938 57.347 56.400 0.015 0.000 0.807 33 E CB -0.221 29.494 29.700 0.025 0.000 0.761 33 E HN 0.351 nan 8.360 nan 0.000 0.454 34 L N 0.588 121.805 121.223 -0.010 0.000 2.046 34 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 34 L C 2.434 179.312 176.870 0.014 0.000 1.077 34 L CA 1.712 56.553 54.840 0.002 0.000 0.747 34 L CB -0.479 41.544 42.059 -0.060 0.000 0.896 34 L HN 0.229 nan 8.230 nan 0.000 0.432 35 E N -0.311 119.887 120.200 -0.003 0.000 2.153 35 E HA -0.253 4.097 4.350 -0.000 0.000 0.194 35 E C 2.265 178.872 176.600 0.012 0.000 0.988 35 E CA 0.818 57.219 56.400 0.002 0.000 0.811 35 E CB -0.085 29.611 29.700 -0.008 0.000 0.746 35 E HN 0.342 nan 8.360 nan 0.000 0.466 36 R N 0.961 121.471 120.500 0.017 0.000 2.073 36 R HA -0.131 4.209 4.340 -0.000 0.000 0.234 36 R C 2.334 178.652 176.300 0.030 0.000 1.134 36 R CA 1.019 57.131 56.100 0.021 0.000 0.952 36 R CB -0.182 30.133 30.300 0.025 0.000 0.850 36 R HN 0.152 nan 8.270 nan 0.000 0.433 37 L N 0.818 122.072 121.223 0.052 0.000 2.046 37 L HA -0.197 4.142 4.340 -0.000 0.000 0.208 37 L C 2.542 179.442 176.870 0.050 0.000 1.077 37 L CA 0.646 55.525 54.840 0.065 0.000 0.747 37 L CB -0.520 41.612 42.059 0.121 0.000 0.896 37 L HN 0.269 nan 8.230 nan 0.000 0.432 38 L N 0.271 121.520 121.223 0.044 0.000 2.042 38 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 38 L C 2.446 179.328 176.870 0.021 0.000 1.076 38 L CA 1.927 56.787 54.840 0.033 0.000 0.749 38 L CB -0.528 41.546 42.059 0.025 0.000 0.893 38 L HN 0.279 nan 8.230 nan 0.000 0.432 39 E N -0.990 119.219 120.200 0.016 0.000 2.072 39 E HA -0.249 4.101 4.350 -0.000 0.000 0.191 39 E C 2.168 178.770 176.600 0.004 0.000 0.985 39 E CA 1.269 57.674 56.400 0.008 0.000 0.801 39 E CB -0.224 29.479 29.700 0.005 0.000 0.750 39 E HN 0.441 nan 8.360 nan 0.000 0.452 40 L N 0.648 121.874 121.223 0.005 0.000 2.017 40 L HA -0.129 4.211 4.340 -0.000 0.000 0.208 40 L C 2.225 179.092 176.870 -0.005 0.000 1.073 40 L CA 1.412 56.249 54.840 -0.004 0.000 0.745 40 L CB -0.764 41.294 42.059 -0.002 0.000 0.894 40 L HN 0.276 nan 8.230 nan 0.000 0.432 41 L N -0.172 121.055 121.223 0.006 0.000 2.013 41 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 41 L C 2.555 179.423 176.870 -0.003 0.000 1.073 41 L CA 2.226 57.068 54.840 0.003 0.000 0.753 41 L CB -1.043 41.029 42.059 0.021 0.000 0.890 41 L HN 0.334 nan 8.230 nan 0.000 0.432 42 A N -0.912 121.910 122.820 0.004 0.000 1.908 42 A HA -0.206 4.113 4.320 -0.000 0.000 0.218 42 A C 2.288 179.876 177.584 0.007 0.000 1.181 42 A CA 2.052 54.092 52.037 0.005 0.000 0.627 42 A CB -0.916 18.089 19.000 0.008 0.000 0.818 42 A HN 0.486 nan 8.150 nan 0.000 0.445 43 L N -0.909 120.317 121.223 0.005 0.000 2.046 43 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 43 L C 2.603 179.492 176.870 0.031 0.000 1.077 43 L CA 1.227 56.074 54.840 0.012 0.000 0.747 43 L CB -0.433 41.619 42.059 -0.011 0.000 0.896 43 L HN 0.387 nan 8.230 nan 0.000 0.432 44 L N -0.867 120.358 121.223 0.004 0.000 2.056 44 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 44 L C 2.539 179.415 176.870 0.011 0.000 1.078 44 L CA 1.150 55.996 54.840 0.011 0.000 0.749 44 L CB -0.438 41.596 42.059 -0.041 0.000 0.901 44 L HN 0.252 nan 8.230 nan 0.000 0.433 45 E N -0.449 119.730 120.200 -0.035 0.000 2.077 45 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 45 E C 2.082 178.667 176.600 -0.024 0.000 0.989 45 E CA 1.835 58.197 56.400 -0.063 0.000 0.800 45 E CB -0.150 29.520 29.700 -0.050 0.000 0.746 45 E HN 0.453 nan 8.360 nan 0.000 0.452 46 T N 0.913 115.476 114.554 0.015 0.000 2.821 46 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 46 T C 1.457 176.185 174.700 0.046 0.000 1.046 46 T CA 0.842 62.956 62.100 0.024 0.000 1.139 46 T CB -0.309 68.579 68.868 0.034 0.000 0.871 46 T HN 0.152 nan 8.240 nan 0.000 0.454 47 F N 2.013 121.929 119.950 -0.057 0.000 2.102 47 F HA -0.052 4.472 4.527 -0.004 0.000 0.298 47 F C 1.932 177.695 175.800 -0.062 0.000 1.105 47 F CA 0.848 58.815 58.000 -0.055 0.000 1.239 47 F CB -0.359 38.606 39.000 -0.059 0.000 0.991 47 F HN 0.002 nan 8.300 nan 0.000 0.474 48 I N 0.644 121.153 120.570 -0.103 0.000 2.264 48 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 48 I C 2.235 178.235 176.117 -0.196 0.000 1.111 48 I CA 1.553 62.738 61.300 -0.191 0.000 1.382 48 I CB -1.360 36.547 38.000 -0.156 0.000 1.060 48 I HN 0.343 nan 8.210 nan 0.000 0.418 49 E N 0.545 120.661 120.200 -0.138 0.000 2.046 49 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 49 E C 2.150 178.669 176.600 -0.135 0.000 0.982 49 E CA 0.637 56.973 56.400 -0.106 0.000 0.800 49 E CB -0.131 29.532 29.700 -0.060 0.000 0.756 49 E HN 0.353 nan 8.360 nan 0.000 0.449 50 K N 0.965 121.270 120.400 -0.159 0.000 2.211 50 K HA -0.209 4.111 4.320 -0.000 0.000 0.204 50 K C 1.431 177.890 176.600 -0.236 0.000 1.047 50 K CA 1.153 57.343 56.287 -0.162 0.000 0.935 50 K CB 0.132 32.557 32.500 -0.124 0.000 0.728 50 K HN -0.099 nan 8.250 nan 0.000 0.452 51 E N 0.553 120.532 120.200 -0.368 0.000 2.476 51 E HA -0.001 4.349 4.350 -0.000 0.000 0.196 51 E C -0.775 175.696 176.600 -0.214 0.000 1.029 51 E CA 0.081 56.259 56.400 -0.370 0.000 0.896 51 E CB 0.353 29.646 29.700 -0.678 0.000 1.012 51 E HN 0.158 nan 8.360 nan 0.000 0.475 52 D N 0.117 120.422 120.400 -0.158 0.000 2.751 52 D HA -0.227 4.413 4.640 -0.000 0.000 0.233 52 D C -0.113 176.145 176.300 -0.070 0.000 1.149 52 D CA 0.551 54.496 54.000 -0.092 0.000 0.682 52 D CB -1.011 39.749 40.800 -0.067 0.000 1.068 52 D HN 0.362 nan 8.370 nan 0.000 0.429 53 L N 0.056 121.230 121.223 -0.082 0.000 2.872 53 L HA 0.083 4.422 4.340 -0.000 0.000 0.245 53 L C 1.697 178.589 176.870 0.037 0.000 1.211 53 L CA -0.158 54.664 54.840 -0.031 0.000 1.013 53 L CB 0.275 42.302 42.059 -0.053 0.000 1.326 53 L HN -0.099 nan 8.230 nan 0.000 0.525 54 E N 0.466 120.687 120.200 0.035 0.000 2.072 54 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 54 E C 2.004 178.693 176.600 0.149 0.000 0.985 54 E CA 1.442 57.896 56.400 0.089 0.000 0.801 54 E CB 0.104 29.836 29.700 0.052 0.000 0.750 54 E HN 0.466 nan 8.360 nan 0.000 0.452 55 E N 1.083 121.341 120.200 0.097 0.000 2.076 55 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 55 E C 2.018 178.676 176.600 0.096 0.000 0.979 55 E CA 0.759 57.211 56.400 0.087 0.000 0.807 55 E CB -0.401 29.329 29.700 0.051 0.000 0.761 55 E HN -0.036 nan 8.360 nan 0.000 0.454 56 K N 0.537 120.992 120.400 0.092 0.000 2.077 56 K HA -0.204 4.115 4.320 -0.000 0.000 0.213 56 K C 1.956 178.654 176.600 0.163 0.000 1.051 56 K CA 1.686 58.033 56.287 0.099 0.000 0.929 56 K CB -1.078 31.464 32.500 0.070 0.000 0.715 56 K HN 0.420 nan 8.250 nan 0.000 0.451 57 F N 1.191 121.181 119.950 0.066 0.000 2.113 57 F HA -0.037 4.487 4.527 -0.004 0.000 0.297 57 F C 2.264 178.180 175.800 0.193 0.000 1.103 57 F CA 2.037 60.115 58.000 0.131 0.000 1.248 57 F CB -0.278 38.771 39.000 0.082 0.000 0.999 57 F HN 0.293 nan 8.300 nan 0.000 0.475 58 E N -0.108 120.127 120.200 0.057 0.000 2.058 58 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 58 E C 2.413 178.950 176.600 -0.104 0.000 0.997 58 E CA 1.782 58.149 56.400 -0.055 0.000 0.801 58 E CB -0.412 29.320 29.700 0.053 0.000 0.746 58 E HN 0.508 nan 8.360 nan 0.000 0.450 59 S N 0.900 116.586 115.700 -0.023 0.000 2.359 59 S HA -0.247 4.223 4.470 -0.000 0.000 0.224 59 S C 1.990 176.566 174.600 -0.040 0.000 1.035 59 S CA 1.244 59.433 58.200 -0.018 0.000 1.018 59 S CB -0.620 62.596 63.200 0.027 0.000 0.876 59 S HN 0.395 nan 8.310 nan 0.000 0.448 60 F N 3.032 122.883 119.950 -0.166 0.000 2.126 60 F HA 0.023 4.553 4.527 0.005 0.000 0.299 60 F C 2.428 178.080 175.800 -0.247 0.000 1.096 60 F CA 1.319 59.213 58.000 -0.176 0.000 1.255 60 F CB -0.967 37.941 39.000 -0.153 0.000 0.997 60 F HN 0.324 nan 8.300 nan 0.000 0.479 61 A N 0.468 122.976 122.820 -0.519 0.000 1.968 61 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 61 A C 2.296 179.651 177.584 -0.382 0.000 1.169 61 A CA 2.064 53.738 52.037 -0.604 0.000 0.638 61 A CB -1.340 17.277 19.000 -0.638 0.000 0.812 61 A HN 0.456 nan 8.150 nan 0.000 0.446 62 K N -0.331 119.911 120.400 -0.263 0.000 2.209 62 K HA 0.168 4.488 4.320 -0.000 0.000 0.204 62 K C 2.213 178.705 176.600 -0.179 0.000 1.048 62 K CA 1.789 57.973 56.287 -0.173 0.000 0.940 62 K CB -1.366 31.067 32.500 -0.112 0.000 0.729 62 K HN 0.918 nan 8.250 nan 0.000 0.451 63 A N 0.705 123.382 122.820 -0.238 0.000 2.024 63 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 63 A C 2.316 179.779 177.584 -0.203 0.000 1.164 63 A CA 1.397 53.307 52.037 -0.212 0.000 0.643 63 A CB -0.420 18.427 19.000 -0.255 0.000 0.806 63 A HN 0.542 nan 8.150 nan 0.000 0.451 64 L N -0.748 120.325 121.223 -0.249 0.000 2.079 64 L HA -0.284 4.055 4.340 -0.000 0.000 0.210 64 L C 3.185 179.984 176.870 -0.119 0.000 1.081 64 L CA 1.799 56.524 54.840 -0.191 0.000 0.752 64 L CB -0.465 41.479 42.059 -0.192 0.000 0.896 64 L HN 0.549 nan 8.230 nan 0.000 0.433 65 R N -0.450 119.986 120.500 -0.106 0.000 2.113 65 R HA -0.232 4.108 4.340 -0.000 0.000 0.244 65 R C 1.911 178.173 176.300 -0.062 0.000 1.142 65 R CA 3.054 59.111 56.100 -0.072 0.000 0.953 65 R CB -2.002 28.260 30.300 -0.064 0.000 0.860 65 R HN 0.558 nan 8.270 nan 0.000 0.438 66 I N -0.494 120.035 120.570 -0.069 0.000 3.445 66 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 66 I C 1.078 177.163 176.117 -0.054 0.000 1.198 66 I CA 0.506 61.774 61.300 -0.054 0.000 1.417 66 I CB -0.060 37.912 38.000 -0.047 0.000 1.205 66 I HN 0.433 nan 8.210 nan 0.000 0.448 67 D N 1.879 122.237 120.400 -0.071 0.000 2.342 67 D HA 0.348 4.988 4.640 -0.000 0.000 0.260 67 D C 1.505 177.773 176.300 -0.053 0.000 1.278 67 D CA 0.797 54.759 54.000 -0.063 0.000 0.910 67 D CB 1.315 42.065 40.800 -0.085 0.000 1.079 67 D HN 0.596 nan 8.370 nan 0.000 0.496 68 E N 3.801 123.979 120.200 -0.036 0.000 2.038 68 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 68 E C 1.693 178.279 176.600 -0.024 0.000 1.000 68 E CA 1.702 58.086 56.400 -0.028 0.000 0.803 68 E CB -0.695 28.993 29.700 -0.019 0.000 0.750 68 E HN 0.776 nan 8.360 nan 0.000 0.448 69 E N -0.643 119.545 120.200 -0.019 0.000 2.110 69 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 69 E C 2.201 178.796 176.600 -0.009 0.000 0.988 69 E CA 1.131 57.525 56.400 -0.009 0.000 0.804 69 E CB -0.113 29.587 29.700 -0.001 0.000 0.745 69 E HN 0.425 nan 8.360 nan 0.000 0.458 70 L N 1.129 122.336 121.223 -0.027 0.000 2.072 70 L HA -0.183 4.157 4.340 -0.000 0.000 0.205 70 L C 2.072 178.913 176.870 -0.048 0.000 1.079 70 L CA 1.660 56.475 54.840 -0.041 0.000 0.752 70 L CB -0.213 41.776 42.059 -0.117 0.000 0.906 70 L HN 0.048 nan 8.230 nan 0.000 0.436 71 Q N -0.881 118.886 119.800 -0.055 0.000 2.077 71 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 71 Q C 2.228 178.213 176.000 -0.025 0.000 0.989 71 Q CA 1.990 57.766 55.803 -0.045 0.000 0.853 71 Q CB -0.305 28.408 28.738 -0.042 0.000 0.907 71 Q HN 0.553 nan 8.270 nan 0.000 0.418 72 Q N 1.219 121.009 119.800 -0.017 0.000 2.030 72 Q HA -0.207 4.132 4.340 -0.000 0.000 0.204 72 Q C 2.115 178.114 176.000 -0.001 0.000 0.986 72 Q CA 2.290 58.088 55.803 -0.008 0.000 0.843 72 Q CB -0.378 28.357 28.738 -0.005 0.000 0.904 72 Q HN 0.077 nan 8.270 nan 0.000 0.420 73 K N -0.421 119.984 120.400 0.008 0.000 2.032 73 K HA -0.060 4.260 4.320 -0.000 0.000 0.209 73 K C 2.084 178.699 176.600 0.026 0.000 1.048 73 K CA 1.290 57.592 56.287 0.024 0.000 0.927 73 K CB -0.773 31.756 32.500 0.048 0.000 0.712 73 K HN 0.486 nan 8.250 nan 0.000 0.441 74 I N 1.352 121.935 120.570 0.022 0.000 2.286 74 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 74 I C 2.521 178.637 176.117 -0.002 0.000 1.115 74 I CA 1.539 62.851 61.300 0.021 0.000 1.392 74 I CB -1.274 36.729 38.000 0.004 0.000 1.065 74 I HN 0.340 nan 8.210 nan 0.000 0.418 75 E N 0.810 121.004 120.200 -0.011 0.000 2.077 75 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 75 E C 2.398 178.985 176.600 -0.023 0.000 0.989 75 E CA 1.197 57.586 56.400 -0.019 0.000 0.800 75 E CB -0.238 29.453 29.700 -0.015 0.000 0.746 75 E HN 0.378 nan 8.360 nan 0.000 0.452 76 S N 0.807 116.499 115.700 -0.014 0.000 2.382 76 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 76 S C 1.987 176.572 174.600 -0.024 0.000 1.027 76 S CA 1.382 59.572 58.200 -0.016 0.000 0.991 76 S CB -0.108 63.088 63.200 -0.006 0.000 0.823 76 S HN 0.177 nan 8.310 nan 0.000 0.469 77 R N 1.568 122.058 120.500 -0.017 0.000 2.075 77 R HA 0.032 4.371 4.340 -0.000 0.000 0.232 77 R C 2.044 178.310 176.300 -0.057 0.000 1.126 77 R CA 1.324 57.411 56.100 -0.023 0.000 0.963 77 R CB -0.126 30.177 30.300 0.005 0.000 0.858 77 R HN 0.227 nan 8.270 nan 0.000 0.435 78 K N -0.443 119.917 120.400 -0.068 0.000 2.063 78 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 78 K C 2.054 178.553 176.600 -0.169 0.000 1.048 78 K CA 2.173 58.383 56.287 -0.129 0.000 0.928 78 K CB -0.193 32.239 32.500 -0.113 0.000 0.713 78 K HN 0.460 nan 8.250 nan 0.000 0.442 79 T N -0.427 114.060 114.554 -0.111 0.000 2.821 79 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 79 T C 1.392 176.033 174.700 -0.099 0.000 1.046 79 T CA 1.330 63.368 62.100 -0.104 0.000 1.139 79 T CB -0.292 68.543 68.868 -0.055 0.000 0.871 79 T HN 0.025 nan 8.240 nan 0.000 0.454 80 D N 1.464 121.818 120.400 -0.076 0.000 2.149 80 D HA 0.008 4.648 4.640 -0.000 0.000 0.198 80 D C 2.028 178.279 176.300 -0.082 0.000 0.990 80 D CA 0.801 54.765 54.000 -0.061 0.000 0.839 80 D CB -0.356 40.419 40.800 -0.043 0.000 0.948 80 D HN 0.451 nan 8.370 nan 0.000 0.460 81 I N 0.141 120.637 120.570 -0.123 0.000 2.252 81 I HA -0.204 3.965 4.170 -0.000 0.000 0.245 81 I C 2.419 178.402 176.117 -0.223 0.000 1.102 81 I CA 0.454 61.662 61.300 -0.154 0.000 1.385 81 I CB -0.127 37.759 38.000 -0.190 0.000 1.064 81 I HN -0.117 nan 8.210 nan 0.000 0.414 82 V N 1.234 120.935 119.914 -0.355 0.000 2.332 82 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 82 V C 2.325 178.359 176.094 -0.101 0.000 1.055 82 V CA 2.001 64.036 62.300 -0.441 0.000 1.038 82 V CB -0.347 31.222 31.823 -0.422 0.000 0.651 82 V HN 0.324 nan 8.190 nan 0.000 0.450 83 I N -0.615 119.916 120.570 -0.064 0.000 2.179 83 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 83 I C 2.639 178.768 176.117 0.020 0.000 1.088 83 I CA 1.720 63.019 61.300 -0.001 0.000 1.357 83 I CB -0.354 37.641 38.000 -0.009 0.000 1.051 83 I HN 0.331 nan 8.210 nan 0.000 0.409 84 Q N 0.947 120.747 119.800 -0.000 0.000 2.077 84 Q HA -0.141 4.199 4.340 -0.000 0.000 0.206 84 Q C 1.552 177.584 176.000 0.054 0.000 0.989 84 Q CA 1.484 57.297 55.803 0.017 0.000 0.853 84 Q CB -0.320 28.418 28.738 -0.000 0.000 0.907 84 Q HN 0.394 nan 8.270 nan 0.000 0.418 88 N N 0.884 119.614 118.700 0.050 0.000 2.149 88 N HA -0.082 4.657 4.740 -0.000 0.000 0.188 88 N C 1.540 177.071 175.510 0.035 0.000 1.019 88 N CA 1.960 55.035 53.050 0.040 0.000 0.857 88 N CB -0.384 38.131 38.487 0.047 0.000 0.997 88 N HN 0.660 nan 8.380 nan 0.000 0.426 89 I N 0.311 120.907 120.570 0.044 0.000 2.333 89 I HA -0.146 4.024 4.170 -0.000 0.000 0.246 89 I C 2.577 178.708 176.117 0.024 0.000 1.106 89 I CA 0.595 61.911 61.300 0.028 0.000 1.411 89 I CB -0.411 37.605 38.000 0.028 0.000 1.082 89 I HN 0.078 nan 8.210 nan 0.000 0.420 90 L N -0.580 120.662 121.223 0.032 0.000 2.291 90 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 90 L C 2.565 179.447 176.870 0.020 0.000 1.120 90 L CA 2.184 57.040 54.840 0.027 0.000 0.799 90 L CB -1.544 40.534 42.059 0.032 0.000 0.925 90 L HN 0.436 nan 8.230 nan 0.000 0.446 91 S N -1.045 114.667 115.700 0.020 0.000 2.446 91 S HA 0.376 4.846 4.470 -0.000 0.000 0.225 91 S C 1.440 176.046 174.600 0.011 0.000 1.016 91 S CA 1.317 59.526 58.200 0.015 0.000 0.943 91 S CB -0.706 62.504 63.200 0.016 0.000 0.786 91 S HN 2.355 nan 8.310 nan 0.000 0.508 92 G N 0.000 108.806 108.800 0.010 0.000 5.446 92 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 92 G CA 0.000 45.103 45.100 0.005 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925