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 1v7n_1_X DATA FIRST_RESID 8 DATA SEQUENCE DLRVLSKLLR DSHVLHSRLS QcPEVHPLPT PVLLPAVDFS LGEWKTQMEE DATA SEQUENCE TKAQDILGAV TLLLEGVMAA RGQLGPTcLS SLLGQLSGQV RLLLGALQSL DATA SEQUENCE LGTQLPPRGR TTAHKDPNAI FLSFQHLLRG KVRFLMLV 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.306 176.300 0.010 0.000 2.045 8 D CA 0.000 54.006 54.000 0.009 0.000 0.868 8 D CB 0.000 40.806 40.800 0.010 0.000 0.688 9 L N 1.910 123.138 121.223 0.008 0.000 2.537 9 L HA 0.254 4.594 4.340 -0.000 0.000 0.224 9 L C 2.981 179.855 176.870 0.007 0.000 1.065 9 L CA 1.289 56.133 54.840 0.007 0.000 0.860 9 L CB -0.361 41.699 42.059 0.003 0.000 1.086 9 L HN 0.705 nan 8.230 nan 0.000 0.482 10 R N 0.265 120.770 120.500 0.007 0.000 2.295 10 R HA -0.226 4.114 4.340 -0.000 0.000 0.265 10 R C 1.893 178.201 176.300 0.014 0.000 1.203 10 R CA 2.169 58.275 56.100 0.009 0.000 1.023 10 R CB -2.579 27.726 30.300 0.009 0.000 0.880 10 R HN 0.419 nan 8.270 nan 0.000 0.481 11 V N -0.201 119.722 119.914 0.016 0.000 2.232 11 V HA -0.329 3.791 4.120 -0.000 0.000 0.241 11 V C 2.556 178.664 176.094 0.023 0.000 1.036 11 V CA 2.172 64.485 62.300 0.022 0.000 0.993 11 V CB -1.297 30.540 31.823 0.023 0.000 0.639 11 V HN 0.625 nan 8.190 nan 0.000 0.459 12 L N 0.309 121.543 121.223 0.018 0.000 2.189 12 L HA -0.153 4.187 4.340 -0.000 0.000 0.214 12 L C 2.494 179.361 176.870 -0.006 0.000 1.097 12 L CA 2.557 57.402 54.840 0.008 0.000 0.764 12 L CB -0.563 41.494 42.059 -0.004 0.000 0.900 12 L HN 0.452 nan 8.230 nan 0.000 0.436 13 S N -0.149 115.551 115.700 -0.000 0.000 2.377 13 S HA -0.058 4.412 4.470 -0.000 0.000 0.223 13 S C 2.137 176.742 174.600 0.007 0.000 1.030 13 S CA 1.307 59.505 58.200 -0.003 0.000 0.970 13 S CB -0.192 63.007 63.200 -0.002 0.000 0.830 13 S HN 0.652 nan 8.310 nan 0.000 0.473 14 K N 0.503 120.912 120.400 0.016 0.000 2.487 14 K HA 0.336 4.656 4.320 -0.000 0.000 0.192 14 K C 1.619 178.240 176.600 0.036 0.000 1.027 14 K CA 0.495 56.798 56.287 0.027 0.000 1.054 14 K CB -0.670 31.846 32.500 0.026 0.000 0.824 14 K HN 0.346 nan 8.250 nan 0.000 0.510 15 L N 0.346 121.586 121.223 0.029 0.000 2.044 15 L HA 0.053 4.393 4.340 -0.000 0.000 0.205 15 L C 2.402 179.261 176.870 -0.019 0.000 1.075 15 L CA 1.252 56.111 54.840 0.032 0.000 0.747 15 L CB -0.273 41.806 42.059 0.033 0.000 0.903 15 L HN 0.408 nan 8.230 nan 0.000 0.435 16 L N -0.638 120.563 121.223 -0.036 0.000 1.961 16 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 16 L C 2.878 179.812 176.870 0.106 0.000 1.072 16 L CA 1.413 56.238 54.840 -0.026 0.000 0.749 16 L CB -0.473 41.583 42.059 -0.006 0.000 0.889 16 L HN 0.334 nan 8.230 nan 0.000 0.432 17 R N -0.312 120.250 120.500 0.104 0.000 2.134 17 R HA -0.254 4.086 4.340 -0.000 0.000 0.248 17 R C 1.694 178.089 176.300 0.158 0.000 1.143 17 R CA 2.046 58.225 56.100 0.131 0.000 0.957 17 R CB -1.198 29.137 30.300 0.059 0.000 0.867 17 R HN 0.436 nan 8.270 nan 0.000 0.441 18 D N 0.593 121.054 120.400 0.101 0.000 2.149 18 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 18 D C 1.992 178.362 176.300 0.117 0.000 0.972 18 D CA 1.540 55.598 54.000 0.097 0.000 0.835 18 D CB -0.166 40.683 40.800 0.082 0.000 0.966 18 D HN 0.225 nan 8.370 nan 0.000 0.476 19 S N -0.512 115.238 115.700 0.084 0.000 2.400 19 S HA -0.226 4.244 4.470 -0.000 0.000 0.232 19 S C 1.858 176.484 174.600 0.044 0.000 1.025 19 S CA 1.127 59.375 58.200 0.080 0.000 0.993 19 S CB -0.337 62.776 63.200 -0.144 0.000 0.808 19 S HN 0.346 nan 8.310 nan 0.000 0.478 20 H N 0.527 119.671 119.070 0.124 0.000 2.307 20 H HA 0.056 4.612 4.556 -0.000 0.000 0.303 20 H C 2.463 177.819 175.328 0.046 0.000 1.073 20 H CA 1.762 57.865 56.048 0.092 0.000 1.338 20 H CB -0.716 29.061 29.762 0.025 0.000 1.389 20 H HN 0.347 nan 8.280 nan 0.000 0.503 21 V N 1.663 121.678 119.914 0.168 0.000 2.392 21 V HA -0.236 3.884 4.120 -0.000 0.000 0.249 21 V C 2.857 178.993 176.094 0.070 0.000 1.059 21 V CA 1.213 63.568 62.300 0.090 0.000 1.051 21 V CB -0.758 31.111 31.823 0.078 0.000 0.658 21 V HN 0.222 nan 8.190 nan 0.000 0.455 22 L N -0.538 120.754 121.223 0.115 0.000 1.932 22 L HA -0.270 4.069 4.340 -0.000 0.000 0.217 22 L C 2.600 179.456 176.870 -0.024 0.000 1.077 22 L CA 2.506 57.432 54.840 0.143 0.000 0.765 22 L CB -0.967 41.293 42.059 0.336 0.000 0.888 22 L HN 0.436 nan 8.230 nan 0.000 0.433 23 H N -1.010 117.878 119.070 -0.303 0.000 2.407 23 H HA -0.248 4.308 4.556 -0.000 0.000 0.293 23 H C 2.417 177.426 175.328 -0.532 0.000 1.122 23 H CA 1.593 57.098 56.048 -0.904 0.000 1.232 23 H CB 0.337 29.821 29.762 -0.463 0.000 1.361 23 H HN 0.275 nan 8.280 nan 0.000 0.498 24 S N -0.188 115.397 115.700 -0.191 0.000 2.336 24 S HA -0.053 4.417 4.470 -0.000 0.000 0.216 24 S C 1.980 176.489 174.600 -0.152 0.000 1.032 24 S CA 0.307 58.377 58.200 -0.217 0.000 0.973 24 S CB -0.073 63.060 63.200 -0.112 0.000 0.888 24 S HN 0.395 nan 8.310 nan 0.000 0.455 25 R N 0.700 121.148 120.500 -0.087 0.000 2.228 25 R HA -0.196 4.144 4.340 -0.000 0.000 0.259 25 R C 2.092 178.362 176.300 -0.050 0.000 1.183 25 R CA 1.173 57.244 56.100 -0.048 0.000 1.002 25 R CB -0.846 29.448 30.300 -0.009 0.000 0.879 25 R HN 0.321 nan 8.270 nan 0.000 0.467 26 L N 1.094 122.264 121.223 -0.088 0.000 1.989 26 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 26 L C 2.145 178.993 176.870 -0.037 0.000 1.071 26 L CA 2.424 57.229 54.840 -0.059 0.000 0.749 26 L CB -1.155 40.828 42.059 -0.127 0.000 0.890 26 L HN 0.257 nan 8.230 nan 0.000 0.431 27 S N 0.873 116.535 115.700 -0.064 0.000 2.380 27 S HA -0.420 4.050 4.470 -0.000 0.000 0.290 27 S C 1.266 175.848 174.600 -0.031 0.000 1.080 27 S CA 1.870 60.039 58.200 -0.053 0.000 1.468 27 S CB -1.863 61.292 63.200 -0.074 0.000 1.303 27 S HN 0.760 nan 8.310 nan 0.000 0.457 28 Q N 1.267 121.050 119.800 -0.029 0.000 2.903 28 Q HA 0.452 4.792 4.340 -0.000 0.000 0.295 28 Q C -0.612 175.386 176.000 -0.003 0.000 1.157 28 Q CA -0.306 55.487 55.803 -0.016 0.000 0.930 28 Q CB -0.985 27.742 28.738 -0.017 0.000 1.571 28 Q HN 0.462 nan 8.270 nan 0.000 0.440 29 c N 1.752 120.354 118.600 0.004 0.000 2.454 29 c HA 0.609 5.179 4.570 -0.000 0.000 0.336 29 c C -1.627 172.477 174.090 0.023 0.000 1.189 29 c CA -1.567 54.774 56.329 0.019 0.000 1.877 29 c CB 1.339 43.868 42.510 0.033 0.000 2.348 29 c HN 0.601 nan 8.230 nan 0.000 0.508 30 P HA 0.082 nan 4.420 nan 0.000 0.280 30 P C -0.560 176.778 177.300 0.064 0.000 1.278 30 P CA 0.002 63.126 63.100 0.040 0.000 0.787 30 P CB 0.178 31.903 31.700 0.041 0.000 1.163 31 E N -0.660 119.593 120.200 0.089 0.000 2.704 31 E HA -0.050 4.300 4.350 -0.000 0.000 0.232 31 E C -0.128 176.593 176.600 0.202 0.000 0.862 31 E CA 0.186 56.679 56.400 0.155 0.000 0.862 31 E CB -1.232 28.632 29.700 0.273 0.000 0.938 31 E HN 0.136 nan 8.360 nan 0.000 0.430 32 V N 1.155 121.089 119.914 0.034 0.000 2.370 32 V HA 0.172 4.292 4.120 -0.000 0.000 0.257 32 V C 0.229 176.306 176.094 -0.029 0.000 1.064 32 V CA -0.419 61.906 62.300 0.042 0.000 0.975 32 V CB -0.127 31.702 31.823 0.011 0.000 1.067 32 V HN 0.370 nan 8.190 nan 0.000 0.485 33 H N 4.056 123.147 119.070 0.035 0.000 2.649 33 H HA 0.660 5.216 4.556 -0.000 0.000 0.337 33 H C -1.756 173.598 175.328 0.044 0.000 1.282 33 H CA -1.321 54.748 56.048 0.035 0.000 1.333 33 H CB 0.583 30.362 29.762 0.028 0.000 1.787 33 H HN 0.435 nan 8.280 nan 0.000 0.632 34 P HA 0.031 nan 4.420 nan 0.000 0.302 34 P C -0.963 176.401 177.300 0.107 0.000 1.301 34 P CA -0.269 62.905 63.100 0.123 0.000 0.770 34 P CB 0.469 32.231 31.700 0.104 0.000 1.458 35 L N 0.354 121.626 121.223 0.083 0.000 2.349 35 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 35 L C -1.653 175.246 176.870 0.049 0.000 0.996 35 L CA -1.960 52.918 54.840 0.063 0.000 0.825 35 L CB 1.391 43.487 42.059 0.061 0.000 1.243 35 L HN 0.221 nan 8.230 nan 0.000 0.412 36 P HA -0.162 nan 4.420 nan 0.000 0.221 36 P C -0.365 176.949 177.300 0.023 0.000 1.153 36 P CA 1.377 64.491 63.100 0.024 0.000 0.858 36 P CB -0.010 31.699 31.700 0.015 0.000 0.783 37 T N -1.619 112.950 114.554 0.025 0.000 3.172 37 T HA 0.341 4.691 4.350 -0.000 0.000 0.320 37 T C -3.095 171.620 174.700 0.026 0.000 1.085 37 T CA -1.532 60.580 62.100 0.020 0.000 1.052 37 T CB 2.203 71.079 68.868 0.013 0.000 1.107 37 T HN -0.250 nan 8.240 nan 0.000 0.458 38 P HA 0.256 nan 4.420 nan 0.000 0.271 38 P C 0.040 177.360 177.300 0.034 0.000 1.233 38 P CA -0.516 62.604 63.100 0.033 0.000 0.764 38 P CB 0.239 31.945 31.700 0.009 0.000 0.825 39 V N 2.869 122.814 119.914 0.052 0.000 2.686 39 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 39 V C 0.176 176.307 176.094 0.061 0.000 1.057 39 V CA -0.732 61.592 62.300 0.039 0.000 1.012 39 V CB 0.648 32.484 31.823 0.023 0.000 1.006 39 V HN 0.244 nan 8.190 nan 0.000 0.477 40 L N 4.511 125.759 121.223 0.040 0.000 2.305 40 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 40 L C -0.218 176.686 176.870 0.057 0.000 1.085 40 L CA -0.014 54.857 54.840 0.052 0.000 0.813 40 L CB 0.976 43.051 42.059 0.027 0.000 1.157 40 L HN 0.626 nan 8.230 nan 0.000 0.436 41 L N 3.924 125.207 121.223 0.101 0.000 2.371 41 L HA 0.489 4.829 4.340 -0.000 0.000 0.262 41 L C -2.340 174.566 176.870 0.060 0.000 1.006 41 L CA -2.078 52.799 54.840 0.062 0.000 0.818 41 L CB 2.714 44.800 42.059 0.045 0.000 1.354 41 L HN 0.319 nan 8.230 nan 0.000 0.415 42 P HA 0.019 nan 4.420 nan 0.000 0.261 42 P C -1.042 176.288 177.300 0.050 0.000 1.183 42 P CA 0.158 63.272 63.100 0.023 0.000 0.761 42 P CB 0.555 32.252 31.700 -0.004 0.000 0.785 43 A N 3.883 126.743 122.820 0.066 0.000 2.312 43 A HA 0.345 4.665 4.320 -0.000 0.000 0.326 43 A C -0.122 177.525 177.584 0.105 0.000 1.172 43 A CA -0.778 51.323 52.037 0.107 0.000 0.821 43 A CB 0.676 19.740 19.000 0.106 0.000 1.166 43 A HN 0.341 nan 8.150 nan 0.000 0.493 44 V N 3.397 123.389 119.914 0.131 0.000 2.568 44 V HA -0.062 4.058 4.120 -0.000 0.000 0.270 44 V C -0.298 175.857 176.094 0.102 0.000 0.963 44 V CA 1.174 63.530 62.300 0.092 0.000 1.161 44 V CB -1.239 30.606 31.823 0.037 0.000 0.969 44 V HN 0.883 nan 8.190 nan 0.000 0.464 45 D N 3.723 124.200 120.400 0.128 0.000 2.460 45 D HA 0.293 4.933 4.640 -0.000 0.000 0.232 45 D C 0.103 176.427 176.300 0.040 0.000 1.079 45 D CA -0.686 53.356 54.000 0.070 0.000 0.864 45 D CB 0.852 41.655 40.800 0.004 0.000 1.048 45 D HN 0.216 nan 8.370 nan 0.000 0.523 46 F N 0.965 120.964 119.950 0.082 0.000 2.335 46 F HA 0.040 4.567 4.527 -0.000 0.000 0.296 46 F C 1.758 177.579 175.800 0.035 0.000 1.091 46 F CA 0.240 58.285 58.000 0.076 0.000 1.399 46 F CB 0.174 39.176 39.000 0.002 0.000 1.067 46 F HN 0.310 nan 8.300 nan 0.000 0.520 47 S N 1.925 117.733 115.700 0.179 0.000 2.465 47 S HA 0.290 4.760 4.470 -0.000 0.000 0.307 47 S C -0.583 174.014 174.600 -0.006 0.000 1.187 47 S CA -0.316 57.930 58.200 0.077 0.000 1.141 47 S CB -0.873 62.366 63.200 0.065 0.000 1.108 47 S HN 0.216 nan 8.310 nan 0.000 0.525 48 L N 3.851 125.040 121.223 -0.056 0.000 2.472 48 L HA 0.547 4.887 4.340 -0.000 0.000 0.256 48 L C 0.693 177.490 176.870 -0.123 0.000 1.560 48 L CA -0.425 54.324 54.840 -0.151 0.000 0.805 48 L CB 0.366 42.177 42.059 -0.414 0.000 1.017 48 L HN 0.562 nan 8.230 nan 0.000 0.519 49 G N -1.231 107.547 108.800 -0.036 0.000 2.743 49 G HA2 0.017 3.977 3.960 -0.000 0.000 0.206 49 G HA3 0.017 3.977 3.960 -0.000 0.000 0.206 49 G C 1.033 175.953 174.900 0.032 0.000 1.115 49 G CA 0.090 45.173 45.100 -0.028 0.000 0.782 49 G HN 0.351 nan 8.290 nan 0.000 0.524 50 E N 0.634 120.871 120.200 0.062 0.000 2.149 50 E HA -0.244 4.106 4.350 -0.000 0.000 0.215 50 E C 1.797 178.486 176.600 0.148 0.000 1.055 50 E CA 1.524 57.984 56.400 0.099 0.000 0.870 50 E CB -0.386 29.394 29.700 0.133 0.000 0.764 50 E HN 0.537 nan 8.360 nan 0.000 0.463 51 W N 1.075 122.327 121.300 -0.080 0.000 2.318 51 W HA -0.185 4.475 4.660 -0.000 0.000 0.313 51 W C 1.966 178.440 176.519 -0.076 0.000 1.221 51 W CA 1.792 59.089 57.345 -0.080 0.000 1.266 51 W CB -0.264 29.128 29.460 -0.113 0.000 1.150 51 W HN 0.051 nan 8.180 nan 0.000 0.496 52 K N -0.922 119.539 120.400 0.101 0.000 2.365 52 K HA -0.058 4.262 4.320 -0.000 0.000 0.199 52 K C 1.377 177.964 176.600 -0.021 0.000 1.045 52 K CA 1.378 57.669 56.287 0.007 0.000 0.962 52 K CB -1.307 31.192 32.500 -0.001 0.000 0.759 52 K HN 0.202 nan 8.250 nan 0.000 0.469 53 T N 0.123 114.671 114.554 -0.010 0.000 3.467 53 T HA 0.139 4.489 4.350 -0.000 0.000 0.232 53 T C -0.151 174.518 174.700 -0.052 0.000 0.876 53 T CA -0.306 61.780 62.100 -0.022 0.000 0.939 53 T CB -0.259 68.607 68.868 -0.004 0.000 1.165 53 T HN 0.051 nan 8.240 nan 0.000 0.615 54 Q N 1.124 120.862 119.800 -0.104 0.000 2.397 54 Q HA 0.534 4.874 4.340 -0.000 0.000 0.275 54 Q C -0.484 175.425 176.000 -0.151 0.000 1.090 54 Q CA -1.012 54.692 55.803 -0.166 0.000 0.809 54 Q CB 1.664 30.202 28.738 -0.334 0.000 1.362 54 Q HN 0.370 nan 8.270 nan 0.000 0.431 55 M N 2.672 122.192 119.600 -0.135 0.000 2.252 55 M HA -0.007 4.473 4.480 -0.000 0.000 0.348 55 M C 0.917 177.122 176.300 -0.159 0.000 1.334 55 M CA 0.563 55.794 55.300 -0.115 0.000 1.071 55 M CB 0.473 33.019 32.600 -0.089 0.000 1.763 55 M HN 0.788 nan 8.290 nan 0.000 0.452 56 E N 2.214 122.336 120.200 -0.130 0.000 2.048 56 E HA -0.262 4.088 4.350 -0.000 0.000 0.202 56 E C 1.453 177.962 176.600 -0.153 0.000 1.021 56 E CA 1.782 58.096 56.400 -0.143 0.000 0.825 56 E CB -0.116 29.535 29.700 -0.082 0.000 0.756 56 E HN 0.736 nan 8.360 nan 0.000 0.454 57 E N -0.175 119.962 120.200 -0.106 0.000 2.284 57 E HA -0.178 4.172 4.350 -0.000 0.000 0.200 57 E C 1.660 178.191 176.600 -0.115 0.000 1.008 57 E CA 1.536 57.882 56.400 -0.090 0.000 0.829 57 E CB 0.117 29.780 29.700 -0.063 0.000 0.744 57 E HN 0.151 nan 8.360 nan 0.000 0.491 58 T N 0.045 114.505 114.554 -0.157 0.000 2.937 58 T HA -0.025 4.325 4.350 -0.000 0.000 0.260 58 T C 1.598 176.139 174.700 -0.264 0.000 1.051 58 T CA 0.774 62.770 62.100 -0.173 0.000 1.141 58 T CB 0.017 68.785 68.868 -0.168 0.000 0.879 58 T HN 0.129 nan 8.240 nan 0.000 0.459 59 K N 1.358 121.494 120.400 -0.440 0.000 2.026 59 K HA 0.010 4.330 4.320 -0.000 0.000 0.208 59 K C 2.687 179.105 176.600 -0.304 0.000 1.048 59 K CA 1.252 57.095 56.287 -0.740 0.000 0.929 59 K CB -0.323 31.556 32.500 -1.035 0.000 0.713 59 K HN 0.253 nan 8.250 nan 0.000 0.439 60 A N 1.595 124.307 122.820 -0.181 0.000 1.908 60 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 60 A C 2.074 179.645 177.584 -0.021 0.000 1.181 60 A CA 1.489 53.492 52.037 -0.057 0.000 0.627 60 A CB -0.494 18.477 19.000 -0.048 0.000 0.818 60 A HN 0.322 nan 8.150 nan 0.000 0.445 61 Q N -0.769 119.005 119.800 -0.044 0.000 1.889 61 Q HA -0.226 4.114 4.340 -0.000 0.000 0.211 61 Q C 1.799 177.808 176.000 0.016 0.000 0.988 61 Q CA 1.550 57.342 55.803 -0.018 0.000 0.861 61 Q CB -0.491 28.227 28.738 -0.034 0.000 0.922 61 Q HN 0.641 nan 8.270 nan 0.000 0.425 62 D N 0.297 120.706 120.400 0.014 0.000 3.691 62 D HA -0.268 4.372 4.640 -0.000 0.000 0.228 62 D C 1.674 178.065 176.300 0.152 0.000 1.236 62 D CA 2.386 56.445 54.000 0.098 0.000 0.888 62 D CB -0.321 40.572 40.800 0.155 0.000 0.969 62 D HN 0.252 nan 8.370 nan 0.000 0.560 63 I N -0.532 120.157 120.570 0.199 0.000 2.286 63 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 63 I C 2.307 178.476 176.117 0.087 0.000 1.115 63 I CA 0.493 61.899 61.300 0.176 0.000 1.392 63 I CB -0.273 37.853 38.000 0.210 0.000 1.065 63 I HN 0.145 nan 8.210 nan 0.000 0.418 64 L N 1.264 122.521 121.223 0.057 0.000 2.093 64 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 64 L C 2.298 179.179 176.870 0.018 0.000 1.085 64 L CA 2.006 56.862 54.840 0.027 0.000 0.755 64 L CB -1.188 40.879 42.059 0.013 0.000 0.904 64 L HN 0.149 nan 8.230 nan 0.000 0.435 65 G N -0.598 108.218 108.800 0.027 0.000 2.459 65 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 65 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 65 G C 1.584 176.494 174.900 0.017 0.000 1.183 65 G CA 1.029 46.142 45.100 0.021 0.000 0.776 65 G HN 0.644 nan 8.290 nan 0.000 0.552 66 A N 0.085 122.925 122.820 0.033 0.000 1.858 66 A HA 0.053 4.373 4.320 -0.000 0.000 0.216 66 A C 2.614 180.195 177.584 -0.005 0.000 1.190 66 A CA 2.034 54.082 52.037 0.020 0.000 0.617 66 A CB -0.848 18.171 19.000 0.031 0.000 0.827 66 A HN 0.336 nan 8.150 nan 0.000 0.443 67 V N 0.807 120.719 119.914 -0.002 0.000 2.380 67 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 67 V C 2.999 179.051 176.094 -0.070 0.000 1.063 67 V CA 2.629 64.906 62.300 -0.038 0.000 1.055 67 V CB -1.682 30.131 31.823 -0.018 0.000 0.657 67 V HN 0.886 nan 8.190 nan 0.000 0.455 68 T N -1.578 112.950 114.554 -0.044 0.000 2.732 68 T HA -0.148 4.202 4.350 -0.000 0.000 0.261 68 T C 2.013 176.683 174.700 -0.050 0.000 1.040 68 T CA 1.355 63.426 62.100 -0.048 0.000 1.145 68 T CB -0.421 68.428 68.868 -0.031 0.000 0.866 68 T HN 0.296 nan 8.240 nan 0.000 0.427 69 L N 0.482 121.685 121.223 -0.033 0.000 2.089 69 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 69 L C 2.587 179.426 176.870 -0.051 0.000 1.079 69 L CA 1.967 56.789 54.840 -0.031 0.000 0.758 69 L CB -0.536 41.516 42.059 -0.013 0.000 0.891 69 L HN 0.463 nan 8.230 nan 0.000 0.433 70 L N -1.024 120.154 121.223 -0.074 0.000 2.209 70 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 70 L C 2.439 179.212 176.870 -0.162 0.000 1.094 70 L CA 0.870 55.643 54.840 -0.112 0.000 0.790 70 L CB -0.124 41.861 42.059 -0.124 0.000 0.932 70 L HN 0.291 nan 8.230 nan 0.000 0.447 71 L N 0.432 121.558 121.223 -0.161 0.000 1.990 71 L HA -0.314 4.026 4.340 -0.000 0.000 0.213 71 L C 2.417 179.217 176.870 -0.116 0.000 1.072 71 L CA 1.975 56.720 54.840 -0.158 0.000 0.755 71 L CB -0.155 41.825 42.059 -0.132 0.000 0.889 71 L HN 0.406 nan 8.230 nan 0.000 0.432 72 E N -0.630 119.520 120.200 -0.083 0.000 2.021 72 E HA -0.232 4.118 4.350 -0.000 0.000 0.200 72 E C 1.949 178.513 176.600 -0.061 0.000 1.015 72 E CA 1.671 58.035 56.400 -0.060 0.000 0.824 72 E CB -0.445 29.230 29.700 -0.041 0.000 0.762 72 E HN 0.608 nan 8.360 nan 0.000 0.454 73 G N 0.131 108.894 108.800 -0.061 0.000 2.491 73 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 73 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 73 G C 1.705 176.558 174.900 -0.078 0.000 1.180 73 G CA 1.242 46.309 45.100 -0.054 0.000 0.774 73 G HN 0.252 nan 8.290 nan 0.000 0.562 74 V N 1.015 120.855 119.914 -0.123 0.000 2.324 74 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 74 V C 2.971 179.000 176.094 -0.109 0.000 1.060 74 V CA 2.148 64.354 62.300 -0.157 0.000 1.042 74 V CB -0.331 31.361 31.823 -0.219 0.000 0.650 74 V HN 0.343 nan 8.190 nan 0.000 0.450 75 M N -0.965 118.580 119.600 -0.091 0.000 2.193 75 M HA 0.001 4.481 4.480 -0.000 0.000 0.265 75 M C 2.506 178.779 176.300 -0.045 0.000 1.071 75 M CA 1.772 57.032 55.300 -0.067 0.000 1.140 75 M CB -1.249 31.313 32.600 -0.064 0.000 1.369 75 M HN 0.394 nan 8.290 nan 0.000 0.423 76 A N 1.160 123.955 122.820 -0.041 0.000 1.896 76 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 76 A C 2.456 180.029 177.584 -0.019 0.000 1.206 76 A CA 2.912 54.934 52.037 -0.025 0.000 0.647 76 A CB -1.212 17.776 19.000 -0.019 0.000 0.828 76 A HN 0.495 nan 8.150 nan 0.000 0.455 77 A N -0.912 121.893 122.820 -0.024 0.000 1.865 77 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 77 A C 2.233 179.811 177.584 -0.010 0.000 1.191 77 A CA 1.886 53.916 52.037 -0.013 0.000 0.623 77 A CB -0.604 18.384 19.000 -0.021 0.000 0.826 77 A HN 0.558 nan 8.150 nan 0.000 0.444 78 R N -1.134 119.351 120.500 -0.026 0.000 2.134 78 R HA -0.203 4.137 4.340 -0.000 0.000 0.248 78 R C 2.330 178.626 176.300 -0.007 0.000 1.143 78 R CA 1.484 57.574 56.100 -0.016 0.000 0.957 78 R CB -0.922 29.361 30.300 -0.029 0.000 0.867 78 R HN 0.579 nan 8.270 nan 0.000 0.441 79 G N 0.569 109.361 108.800 -0.012 0.000 2.550 79 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.222 79 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.222 79 G C 1.039 175.938 174.900 -0.002 0.000 1.113 79 G CA 1.052 46.147 45.100 -0.008 0.000 0.748 79 G HN 0.488 nan 8.290 nan 0.000 0.585 80 Q N -0.488 119.314 119.800 0.003 0.000 2.319 80 Q HA 0.310 4.650 4.340 -0.000 0.000 0.202 80 Q C 0.314 176.320 176.000 0.010 0.000 0.896 80 Q CA 0.056 55.863 55.803 0.007 0.000 0.942 80 Q CB 0.275 29.020 28.738 0.012 0.000 1.083 80 Q HN 0.600 nan 8.270 nan 0.000 0.510 81 L N -3.666 117.564 121.223 0.011 0.000 2.371 81 L HA 0.829 5.169 4.340 -0.000 0.000 0.262 81 L C 0.368 177.245 176.870 0.011 0.000 1.006 81 L CA -1.339 53.510 54.840 0.014 0.000 0.818 81 L CB 1.063 43.137 42.059 0.025 0.000 1.354 81 L HN -0.146 nan 8.230 nan 0.000 0.415 82 G N -0.106 108.701 108.800 0.011 0.000 2.514 82 G HA2 0.451 4.411 3.960 -0.000 0.000 0.245 82 G HA3 0.451 4.411 3.960 -0.000 0.000 0.245 82 G C -2.304 172.604 174.900 0.012 0.000 1.488 82 G CA -0.873 44.232 45.100 0.009 0.000 1.063 82 G HN 0.598 nan 8.290 nan 0.000 0.557 83 P HA 0.193 nan 4.420 nan 0.000 0.247 83 P C 0.136 177.448 177.300 0.020 0.000 1.756 83 P CA -0.059 63.050 63.100 0.016 0.000 1.117 83 P CB -0.102 31.605 31.700 0.012 0.000 1.869 84 T N -1.109 113.461 114.554 0.026 0.000 2.880 84 T HA 0.168 4.518 4.350 -0.000 0.000 0.279 84 T C 1.339 176.064 174.700 0.041 0.000 0.990 84 T CA -0.480 61.641 62.100 0.034 0.000 0.938 84 T CB 0.648 69.540 68.868 0.040 0.000 1.206 84 T HN 0.236 nan 8.240 nan 0.000 0.573 85 c N -0.142 118.487 118.600 0.047 0.000 2.455 85 c HA -0.020 4.550 4.570 -0.000 0.000 0.281 85 c C 2.667 176.801 174.090 0.074 0.000 1.237 85 c CA 0.882 57.244 56.329 0.054 0.000 1.726 85 c CB -1.684 40.856 42.510 0.050 0.000 2.068 85 c HN 0.823 nan 8.230 nan 0.000 0.466 86 L N 0.514 121.787 121.223 0.083 0.000 2.010 86 L HA -0.191 4.149 4.340 -0.000 0.000 0.219 86 L C 2.631 179.565 176.870 0.107 0.000 1.077 86 L CA 2.621 57.530 54.840 0.114 0.000 0.773 86 L CB -1.131 40.993 42.059 0.109 0.000 0.892 86 L HN 0.588 nan 8.230 nan 0.000 0.436 87 S N -0.008 115.735 115.700 0.072 0.000 2.502 87 S HA -0.236 4.234 4.470 -0.000 0.000 0.219 87 S C 1.969 176.598 174.600 0.048 0.000 1.064 87 S CA 2.309 60.539 58.200 0.050 0.000 1.173 87 S CB -0.521 62.699 63.200 0.034 0.000 1.118 87 S HN 0.782 nan 8.310 nan 0.000 0.406 88 S N 0.803 116.528 115.700 0.041 0.000 2.490 88 S HA -0.182 4.288 4.470 -0.000 0.000 0.264 88 S C 1.492 176.129 174.600 0.060 0.000 0.992 88 S CA 1.472 59.696 58.200 0.040 0.000 0.970 88 S CB -0.613 62.608 63.200 0.035 0.000 0.739 88 S HN 0.429 nan 8.310 nan 0.000 0.518 89 L N -0.108 121.172 121.223 0.094 0.000 2.262 89 L HA 0.274 4.614 4.340 -0.000 0.000 0.197 89 L C 2.370 179.336 176.870 0.161 0.000 1.073 89 L CA 0.500 55.434 54.840 0.158 0.000 0.800 89 L CB -0.308 41.883 42.059 0.220 0.000 0.987 89 L HN 0.211 nan 8.230 nan 0.000 0.470 90 L N -0.138 121.155 121.223 0.117 0.000 2.123 90 L HA -0.284 4.056 4.340 -0.000 0.000 0.217 90 L C 2.286 179.115 176.870 -0.067 0.000 1.081 90 L CA 2.115 56.926 54.840 -0.048 0.000 0.772 90 L CB -1.819 40.225 42.059 -0.026 0.000 0.890 90 L HN 0.487 nan 8.230 nan 0.000 0.437 91 G N -0.730 108.063 108.800 -0.011 0.000 2.666 91 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.215 91 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.215 91 G C 1.344 176.236 174.900 -0.014 0.000 1.294 91 G CA 0.689 45.780 45.100 -0.015 0.000 0.811 91 G HN 0.400 nan 8.290 nan 0.000 0.594 92 Q N -0.134 119.681 119.800 0.025 0.000 2.248 92 Q HA -0.032 4.308 4.340 -0.000 0.000 0.208 92 Q C 2.466 178.478 176.000 0.020 0.000 0.984 92 Q CA 0.757 56.581 55.803 0.034 0.000 0.875 92 Q CB -0.299 28.479 28.738 0.067 0.000 0.910 92 Q HN 0.442 nan 8.270 nan 0.000 0.433 93 L N 0.501 121.724 121.223 -0.001 0.000 1.932 93 L HA -0.281 4.059 4.340 -0.000 0.000 0.217 93 L C 2.333 179.101 176.870 -0.171 0.000 1.077 93 L CA 2.317 57.111 54.840 -0.076 0.000 0.765 93 L CB -0.977 40.893 42.059 -0.315 0.000 0.888 93 L HN 0.439 nan 8.230 nan 0.000 0.433 94 S N -0.190 115.371 115.700 -0.232 0.000 2.408 94 S HA -0.275 4.195 4.470 -0.000 0.000 0.241 94 S C 2.002 176.504 174.600 -0.163 0.000 1.080 94 S CA 1.638 59.701 58.200 -0.228 0.000 1.109 94 S CB -1.927 61.170 63.200 -0.172 0.000 0.966 94 S HN 0.647 nan 8.310 nan 0.000 0.449 95 G N 1.017 109.759 108.800 -0.096 0.000 2.476 95 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.218 95 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.218 95 G C 1.450 176.319 174.900 -0.051 0.000 1.164 95 G CA 1.100 46.164 45.100 -0.060 0.000 0.768 95 G HN 0.626 nan 8.290 nan 0.000 0.560 96 Q N -0.430 119.352 119.800 -0.032 0.000 2.045 96 Q HA -0.144 4.196 4.340 -0.000 0.000 0.206 96 Q C 2.883 178.852 176.000 -0.051 0.000 0.991 96 Q CA 1.955 57.768 55.803 0.018 0.000 0.851 96 Q CB -0.358 28.448 28.738 0.114 0.000 0.911 96 Q HN 0.330 nan 8.270 nan 0.000 0.418 97 V N 0.676 120.427 119.914 -0.272 0.000 2.363 97 V HA -0.372 3.748 4.120 -0.000 0.000 0.254 97 V C 2.225 178.205 176.094 -0.190 0.000 1.074 97 V CA 2.262 64.293 62.300 -0.447 0.000 1.069 97 V CB -0.562 30.901 31.823 -0.600 0.000 0.659 97 V HN 0.313 nan 8.190 nan 0.000 0.455 98 R N -0.515 119.909 120.500 -0.128 0.000 2.070 98 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 98 R C 2.271 178.547 176.300 -0.041 0.000 1.137 98 R CA 1.699 57.752 56.100 -0.078 0.000 0.945 98 R CB -0.498 29.767 30.300 -0.060 0.000 0.845 98 R HN 0.468 nan 8.270 nan 0.000 0.430 99 L N 0.517 121.730 121.223 -0.017 0.000 1.991 99 L HA -0.317 4.023 4.340 -0.000 0.000 0.221 99 L C 2.534 179.414 176.870 0.016 0.000 1.079 99 L CA 1.589 56.434 54.840 0.008 0.000 0.778 99 L CB -0.965 41.111 42.059 0.029 0.000 0.893 99 L HN 0.295 nan 8.230 nan 0.000 0.437 100 L N -0.167 121.076 121.223 0.032 0.000 1.990 100 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 100 L C 2.740 179.621 176.870 0.019 0.000 1.072 100 L CA 1.754 56.624 54.840 0.051 0.000 0.755 100 L CB -0.241 41.881 42.059 0.105 0.000 0.889 100 L HN 0.277 nan 8.230 nan 0.000 0.432 101 L N 0.259 121.472 121.223 -0.016 0.000 1.978 101 L HA -0.171 4.169 4.340 -0.000 0.000 0.218 101 L C 2.308 179.172 176.870 -0.009 0.000 1.075 101 L CA 2.459 57.286 54.840 -0.021 0.000 0.767 101 L CB -1.313 40.718 42.059 -0.046 0.000 0.890 101 L HN 0.295 nan 8.230 nan 0.000 0.434 102 G N -1.275 107.519 108.800 -0.011 0.000 2.587 102 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 102 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 102 G C 1.591 176.492 174.900 0.002 0.000 1.240 102 G CA 1.995 47.091 45.100 -0.006 0.000 0.794 102 G HN 0.832 nan 8.290 nan 0.000 0.580 103 A N 0.842 123.668 122.820 0.009 0.000 1.861 103 A HA -0.299 4.021 4.320 -0.000 0.000 0.248 103 A C 2.454 180.046 177.584 0.014 0.000 2.075 103 A CA 2.696 54.742 52.037 0.016 0.000 0.818 103 A CB -1.079 17.936 19.000 0.026 0.000 0.844 103 A HN 0.559 nan 8.150 nan 0.000 0.498 104 L N -1.707 119.526 121.223 0.017 0.000 2.131 104 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 104 L C 2.796 179.669 176.870 0.005 0.000 1.092 104 L CA 1.709 56.557 54.840 0.014 0.000 0.759 104 L CB -0.552 41.519 42.059 0.020 0.000 0.903 104 L HN 0.532 nan 8.230 nan 0.000 0.435 105 Q N -0.734 119.066 119.800 0.001 0.000 2.167 105 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 105 Q C 2.514 178.512 176.000 -0.003 0.000 0.970 105 Q CA 1.525 57.326 55.803 -0.004 0.000 0.855 105 Q CB 0.046 28.780 28.738 -0.007 0.000 0.911 105 Q HN 0.367 nan 8.270 nan 0.000 0.438 106 S N 0.049 115.748 115.700 -0.001 0.000 2.345 106 S HA -0.049 4.421 4.470 -0.000 0.000 0.219 106 S C 1.746 176.345 174.600 -0.001 0.000 1.031 106 S CA 0.525 58.724 58.200 -0.001 0.000 0.984 106 S CB -0.259 62.941 63.200 0.001 0.000 0.874 106 S HN 0.378 nan 8.310 nan 0.000 0.451 107 L N 0.988 122.211 121.223 0.001 0.000 2.064 107 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 107 L C 2.037 178.903 176.870 -0.005 0.000 1.077 107 L CA 1.483 56.323 54.840 -0.001 0.000 0.766 107 L CB -0.191 41.870 42.059 0.003 0.000 0.890 107 L HN 0.368 nan 8.230 nan 0.000 0.435 108 L N -1.496 119.723 121.223 -0.006 0.000 2.375 108 L HA 0.067 4.407 4.340 -0.000 0.000 0.215 108 L C 1.536 178.400 176.870 -0.010 0.000 1.108 108 L CA 0.695 55.529 54.840 -0.010 0.000 0.830 108 L CB -0.218 41.835 42.059 -0.010 0.000 0.959 108 L HN 0.549 nan 8.230 nan 0.000 0.457 109 G N 0.415 109.210 108.800 -0.008 0.000 2.148 109 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 109 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 109 G C 0.327 175.222 174.900 -0.008 0.000 0.981 109 G CA 0.502 45.598 45.100 -0.008 0.000 0.670 109 G HN 0.427 nan 8.290 nan 0.000 0.528 110 T N -1.625 112.924 114.554 -0.009 0.000 2.827 110 T HA 0.507 4.857 4.350 -0.000 0.000 0.328 110 T C -1.286 173.408 174.700 -0.009 0.000 1.598 110 T CA -0.178 61.917 62.100 -0.009 0.000 1.043 110 T CB 1.479 70.341 68.868 -0.010 0.000 1.447 110 T HN 0.285 nan 8.240 nan 0.000 0.491 111 Q N 1.830 121.624 119.800 -0.010 0.000 2.241 111 Q HA 0.581 4.921 4.340 -0.000 0.000 0.254 111 Q C -1.169 174.825 176.000 -0.010 0.000 0.917 111 Q CA -0.905 54.891 55.803 -0.011 0.000 0.919 111 Q CB 1.854 30.585 28.738 -0.012 0.000 1.237 111 Q HN 0.451 nan 8.270 nan 0.000 0.434 112 L N 4.110 125.327 121.223 -0.010 0.000 2.354 112 L HA 0.551 4.891 4.340 -0.000 0.000 0.269 112 L C -2.240 174.625 176.870 -0.008 0.000 1.005 112 L CA -2.245 52.591 54.840 -0.008 0.000 0.819 112 L CB 1.469 43.525 42.059 -0.006 0.000 1.311 112 L HN 0.475 nan 8.230 nan 0.000 0.423 113 P HA 0.224 nan 4.420 nan 0.000 0.272 113 P C -2.692 174.604 177.300 -0.006 0.000 1.223 113 P CA -1.135 61.960 63.100 -0.008 0.000 0.784 113 P CB -0.518 31.178 31.700 -0.006 0.000 0.923 114 P HA 0.128 nan 4.420 nan 0.000 0.265 114 P C -0.146 177.155 177.300 0.001 0.000 1.193 114 P CA 0.543 63.639 63.100 -0.006 0.000 0.765 114 P CB 0.572 32.265 31.700 -0.011 0.000 0.823 115 R N 1.235 121.740 120.500 0.008 0.000 2.663 115 R HA 0.662 5.002 4.340 -0.000 0.000 0.267 115 R C -1.343 174.972 176.300 0.025 0.000 1.038 115 R CA -0.246 55.863 56.100 0.015 0.000 0.886 115 R CB 1.566 31.876 30.300 0.017 0.000 1.249 115 R HN 0.786 nan 8.270 nan 0.000 0.463 116 G N 2.063 110.880 108.800 0.028 0.000 2.348 116 G HA2 0.006 3.966 3.960 -0.000 0.000 0.606 116 G HA3 0.006 3.966 3.960 -0.000 0.000 0.606 116 G C -1.488 173.431 174.900 0.032 0.000 1.466 116 G CA -1.070 44.051 45.100 0.036 0.000 0.950 116 G HN 0.613 nan 8.290 nan 0.000 0.657 117 R N 0.706 121.227 120.500 0.036 0.000 2.485 117 R HA 0.310 4.650 4.340 -0.000 0.000 0.304 117 R C 1.229 177.552 176.300 0.037 0.000 0.934 117 R CA 1.382 57.503 56.100 0.035 0.000 1.102 117 R CB 0.073 30.395 30.300 0.036 0.000 0.906 117 R HN 0.847 nan 8.270 nan 0.000 0.407 118 T N -0.458 114.119 114.554 0.038 0.000 2.927 118 T HA 0.627 4.977 4.350 -0.000 0.000 0.286 118 T C -0.127 174.607 174.700 0.058 0.000 1.040 118 T CA -0.729 61.401 62.100 0.050 0.000 1.010 118 T CB 2.148 71.040 68.868 0.041 0.000 1.177 118 T HN 0.545 nan 8.240 nan 0.000 0.546 119 T N -1.322 113.287 114.554 0.091 0.000 2.909 119 T HA 0.770 5.120 4.350 -0.000 0.000 0.299 119 T C 0.040 174.755 174.700 0.025 0.000 1.073 119 T CA -0.666 61.461 62.100 0.045 0.000 0.999 119 T CB 1.231 70.132 68.868 0.055 0.000 1.098 119 T HN 1.139 nan 8.240 nan 0.000 0.477 120 A N 1.928 124.684 122.820 -0.107 0.000 2.346 120 A HA 0.586 4.906 4.320 -0.000 0.000 0.252 120 A C -0.124 177.330 177.584 -0.217 0.000 1.089 120 A CA -0.354 51.632 52.037 -0.085 0.000 0.797 120 A CB 0.041 18.989 19.000 -0.087 0.000 1.047 120 A HN 0.977 nan 8.150 nan 0.000 0.494 121 H N 0.596 119.677 119.070 0.018 0.000 3.240 121 H HA 0.167 4.723 4.556 -0.000 0.000 0.329 121 H C -0.150 175.196 175.328 0.029 0.000 1.024 121 H CA -0.558 55.505 56.048 0.026 0.000 1.487 121 H CB 1.535 31.314 29.762 0.029 0.000 1.909 121 H HN 0.831 nan 8.280 nan 0.000 0.465 122 K N 0.955 121.428 120.400 0.121 0.000 2.504 122 K HA -0.066 4.254 4.320 -0.000 0.000 0.195 122 K C -0.000 176.664 176.600 0.107 0.000 1.036 122 K CA 0.693 57.033 56.287 0.089 0.000 0.984 122 K CB 0.320 32.858 32.500 0.064 0.000 0.788 122 K HN 0.375 nan 8.250 nan 0.000 0.488 123 D N -0.309 120.176 120.400 0.141 0.000 2.549 123 D HA 0.147 4.787 4.640 -0.000 0.000 0.251 123 D C -2.116 174.261 176.300 0.127 0.000 1.153 123 D CA -2.472 51.606 54.000 0.130 0.000 0.861 123 D CB 1.809 42.689 40.800 0.134 0.000 1.207 123 D HN -0.288 nan 8.370 nan 0.000 0.543 124 P HA -0.200 nan 4.420 nan 0.000 0.219 124 P C 0.718 178.157 177.300 0.231 0.000 1.145 124 P CA 1.160 64.363 63.100 0.172 0.000 0.813 124 P CB 0.218 32.046 31.700 0.213 0.000 0.771 125 N N -0.537 118.271 118.700 0.180 0.000 2.109 125 N HA -0.065 4.675 4.740 -0.000 0.000 0.188 125 N C 1.681 177.235 175.510 0.073 0.000 1.034 125 N CA 0.969 54.126 53.050 0.179 0.000 0.846 125 N CB -0.438 38.171 38.487 0.204 0.000 1.010 125 N HN 0.036 nan 8.380 nan 0.000 0.425 126 A N 1.988 124.804 122.820 -0.007 0.000 2.285 126 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 126 A C 2.006 179.439 177.584 -0.252 0.000 1.188 126 A CA 0.808 52.711 52.037 -0.224 0.000 0.707 126 A CB -0.848 17.775 19.000 -0.628 0.000 0.771 126 A HN 0.522 nan 8.150 nan 0.000 0.488 127 I N -5.769 114.722 120.570 -0.130 0.000 2.499 127 I HA 0.049 4.219 4.170 -0.000 0.000 0.243 127 I C 2.031 178.059 176.117 -0.148 0.000 1.085 127 I CA 0.843 62.045 61.300 -0.163 0.000 1.422 127 I CB -0.740 37.131 38.000 -0.214 0.000 1.165 127 I HN 0.081 nan 8.210 nan 0.000 0.440 128 F N 1.455 121.282 119.950 -0.205 0.000 2.192 128 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 128 F C 2.292 177.935 175.800 -0.262 0.000 1.079 128 F CA 1.462 59.299 58.000 -0.272 0.000 1.303 128 F CB -0.592 37.941 39.000 -0.778 0.000 1.024 128 F HN 0.131 nan 8.300 nan 0.000 0.494 129 L N -0.508 120.696 121.223 -0.031 0.000 1.913 129 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 129 L C 2.697 179.580 176.870 0.022 0.000 1.086 129 L CA 1.833 56.675 54.840 0.002 0.000 0.772 129 L CB -1.679 40.380 42.059 0.002 0.000 0.887 129 L HN 0.134 nan 8.230 nan 0.000 0.432 130 S N -1.153 114.538 115.700 -0.015 0.000 2.511 130 S HA -0.343 4.127 4.470 -0.000 0.000 0.282 130 S C 1.971 176.626 174.600 0.092 0.000 1.179 130 S CA 2.317 60.527 58.200 0.016 0.000 1.125 130 S CB -0.599 62.572 63.200 -0.049 0.000 1.035 130 S HN 0.427 nan 8.310 nan 0.000 0.452 131 F N 1.545 121.435 119.950 -0.100 0.000 2.187 131 F HA 0.088 4.615 4.527 -0.000 0.000 0.295 131 F C 2.252 178.010 175.800 -0.071 0.000 1.091 131 F CA 1.763 59.701 58.000 -0.103 0.000 1.308 131 F CB -1.178 37.737 39.000 -0.142 0.000 1.030 131 F HN 0.329 nan 8.300 nan 0.000 0.487 132 Q N -0.833 118.840 119.800 -0.212 0.000 2.046 132 Q HA -0.231 4.109 4.340 -0.000 0.000 0.200 132 Q C 2.227 178.159 176.000 -0.114 0.000 0.975 132 Q CA 1.642 57.254 55.803 -0.318 0.000 0.836 132 Q CB -0.843 27.771 28.738 -0.207 0.000 0.896 132 Q HN 0.570 nan 8.270 nan 0.000 0.428 133 H N 0.306 119.298 119.070 -0.130 0.000 2.538 133 H HA -0.162 4.394 4.556 -0.000 0.000 0.295 133 H C 1.590 176.820 175.328 -0.164 0.000 1.095 133 H CA 0.606 56.553 56.048 -0.168 0.000 1.216 133 H CB 0.167 29.799 29.762 -0.217 0.000 1.355 133 H HN 0.230 nan 8.280 nan 0.000 0.567 134 L N -0.405 120.706 121.223 -0.187 0.000 2.130 134 L HA -0.099 4.241 4.340 -0.000 0.000 0.200 134 L C 2.427 179.218 176.870 -0.133 0.000 1.075 134 L CA 0.346 55.083 54.840 -0.172 0.000 0.768 134 L CB -0.045 42.023 42.059 0.015 0.000 0.933 134 L HN 0.209 nan 8.230 nan 0.000 0.451 135 L N -0.715 120.424 121.223 -0.139 0.000 2.191 135 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 135 L C 2.612 179.401 176.870 -0.134 0.000 1.103 135 L CA 1.132 55.893 54.840 -0.132 0.000 0.769 135 L CB -0.564 41.367 42.059 -0.213 0.000 0.908 135 L HN 0.148 nan 8.230 nan 0.000 0.438 136 R N -0.220 120.202 120.500 -0.131 0.000 2.153 136 R HA 0.030 4.370 4.340 -0.000 0.000 0.218 136 R C 1.560 177.756 176.300 -0.173 0.000 1.072 136 R CA 0.982 57.023 56.100 -0.099 0.000 0.990 136 R CB -0.066 30.234 30.300 0.000 0.000 0.889 136 R HN 0.492 nan 8.270 nan 0.000 0.452 137 G N 0.054 108.736 108.800 -0.197 0.000 2.851 137 G HA2 0.045 4.005 3.960 -0.000 0.000 0.208 137 G HA3 0.045 4.005 3.960 -0.000 0.000 0.208 137 G C 0.440 175.287 174.900 -0.090 0.000 1.894 137 G CA -0.264 44.712 45.100 -0.206 0.000 0.732 137 G HN -0.068 nan 8.290 nan 0.000 0.802 138 K N -0.200 120.130 120.400 -0.116 0.000 2.017 138 K HA -0.299 4.021 4.320 -0.000 0.000 0.229 138 K C 2.469 179.179 176.600 0.183 0.000 1.004 138 K CA 2.807 58.982 56.287 -0.186 0.000 0.991 138 K CB -1.170 31.041 32.500 -0.480 0.000 0.773 138 K HN 0.169 nan 8.250 nan 0.000 0.453 139 V N 0.536 120.489 119.914 0.065 0.000 2.220 139 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 139 V C 2.444 178.566 176.094 0.047 0.000 1.056 139 V CA 2.380 64.728 62.300 0.079 0.000 1.016 139 V CB -0.729 31.114 31.823 0.034 0.000 0.639 139 V HN 0.371 nan 8.190 nan 0.000 0.446 140 R N -0.787 119.666 120.500 -0.078 0.000 2.140 140 R HA -0.222 4.118 4.340 -0.000 0.000 0.250 140 R C 2.141 178.364 176.300 -0.129 0.000 1.150 140 R CA 2.291 58.287 56.100 -0.173 0.000 0.966 140 R CB -0.343 29.756 30.300 -0.336 0.000 0.869 140 R HN 0.510 nan 8.270 nan 0.000 0.445 141 F N -0.353 119.652 119.950 0.092 0.000 2.456 141 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 141 F C 1.885 177.783 175.800 0.165 0.000 1.104 141 F CA 0.463 58.547 58.000 0.141 0.000 1.435 141 F CB -0.201 38.920 39.000 0.202 0.000 1.078 141 F HN 0.091 nan 8.300 nan 0.000 0.546 142 L N 0.407 121.828 121.223 0.330 0.000 2.116 142 L HA -0.050 4.290 4.340 -0.000 0.000 0.200 142 L C 2.106 179.051 176.870 0.125 0.000 1.084 142 L CA 1.422 56.393 54.840 0.219 0.000 0.766 142 L CB -0.591 41.591 42.059 0.204 0.000 0.930 142 L HN 0.140 nan 8.230 nan 0.000 0.453 143 M N -1.477 118.179 119.600 0.094 0.000 2.686 143 M HA 0.008 4.488 4.480 -0.000 0.000 0.246 143 M C 1.600 177.928 176.300 0.047 0.000 1.096 143 M CA 1.100 56.433 55.300 0.055 0.000 1.076 143 M CB -0.556 32.067 32.600 0.038 0.000 1.504 143 M HN 0.216 nan 8.290 nan 0.000 0.524 144 L N 0.470 121.731 121.223 0.064 0.000 1.932 144 L HA 0.036 4.376 4.340 -0.000 0.000 0.213 144 L C 1.475 178.386 176.870 0.069 0.000 1.108 144 L CA 0.743 55.620 54.840 0.061 0.000 0.778 144 L CB -0.173 41.929 42.059 0.073 0.000 0.891 144 L HN 0.206 nan 8.230 nan 0.000 0.436 145 V N 0.000 119.970 119.914 0.094 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.343 62.300 0.071 0.000 1.235 145 V CB 0.000 31.863 31.823 0.066 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556