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 3bvi_1_E DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.271 177.300 -0.049 0.000 1.155 0 P CA 0.000 63.066 63.100 -0.057 0.000 0.800 0 P CB 0.000 31.671 31.700 -0.048 0.000 0.726 1 M N 0.231 119.788 119.600 -0.072 0.000 2.495 1 M HA 0.214 4.695 4.480 0.002 0.000 0.237 1 M C 0.104 176.379 176.300 -0.042 0.000 1.131 1 M CA 0.638 55.903 55.300 -0.058 0.000 1.032 1 M CB 0.140 32.692 32.600 -0.081 0.000 1.513 1 M HN 0.197 nan 8.290 nan 0.000 0.488 2 L N -0.496 120.699 121.223 -0.046 0.000 2.330 2 L HA 0.460 4.801 4.340 0.002 0.000 0.271 2 L C 0.646 177.521 176.870 0.009 0.000 1.013 2 L CA -0.989 53.847 54.840 -0.008 0.000 0.816 2 L CB 1.711 43.764 42.059 -0.009 0.000 1.287 2 L HN 0.068 nan 8.230 nan 0.000 0.435 3 S N 0.278 115.999 115.700 0.036 0.000 2.593 3 S HA 0.149 4.620 4.470 0.002 0.000 0.269 3 S C 0.793 175.414 174.600 0.035 0.000 1.334 3 S CA -0.478 57.747 58.200 0.041 0.000 1.015 3 S CB 1.062 64.302 63.200 0.068 0.000 0.912 3 S HN 0.642 nan 8.310 nan 0.000 0.541 4 K N 0.710 121.126 120.400 0.028 0.000 2.063 4 K HA -0.133 4.188 4.320 0.002 0.000 0.208 4 K C 1.513 178.114 176.600 0.002 0.000 1.048 4 K CA 2.003 58.298 56.287 0.013 0.000 0.928 4 K CB -0.267 32.241 32.500 0.013 0.000 0.713 4 K HN 0.600 nan 8.250 nan 0.000 0.442 5 D N 0.611 121.018 120.400 0.012 0.000 2.097 5 D HA -0.131 4.510 4.640 0.002 0.000 0.195 5 D C 1.864 178.086 176.300 -0.131 0.000 0.989 5 D CA 0.926 54.879 54.000 -0.079 0.000 0.827 5 D CB -0.100 40.661 40.800 -0.064 0.000 0.966 5 D HN 0.046 nan 8.370 nan 0.000 0.456 6 I N 1.095 121.655 120.570 -0.017 0.000 2.226 6 I HA -0.190 3.981 4.170 0.002 0.000 0.245 6 I C 2.529 178.660 176.117 0.024 0.000 1.100 6 I CA 0.688 62.005 61.300 0.027 0.000 1.374 6 I CB -0.852 37.218 38.000 0.117 0.000 1.057 6 I HN 0.041 nan 8.210 nan 0.000 0.413 7 I N 0.452 121.032 120.570 0.016 0.000 2.208 7 I HA -0.342 3.829 4.170 0.002 0.000 0.245 7 I C 2.659 178.775 176.117 -0.000 0.000 1.097 7 I CA 1.408 62.713 61.300 0.008 0.000 1.363 7 I CB -0.374 37.623 38.000 -0.004 0.000 1.051 7 I HN 0.232 nan 8.210 nan 0.000 0.413 8 K N 1.138 121.527 120.400 -0.020 0.000 2.026 8 K HA -0.161 4.160 4.320 0.002 0.000 0.208 8 K C 2.210 178.796 176.600 -0.024 0.000 1.048 8 K CA 1.376 57.648 56.287 -0.025 0.000 0.929 8 K CB -0.076 32.399 32.500 -0.042 0.000 0.713 8 K HN 0.260 nan 8.250 nan 0.000 0.439 9 L N 0.974 122.169 121.223 -0.047 0.000 2.046 9 L HA -0.197 4.144 4.340 0.002 0.000 0.208 9 L C 2.403 179.281 176.870 0.013 0.000 1.077 9 L CA 0.992 55.810 54.840 -0.037 0.000 0.747 9 L CB -0.310 41.702 42.059 -0.078 0.000 0.896 9 L HN 0.235 nan 8.230 nan 0.000 0.432 10 L N -0.739 120.507 121.223 0.040 0.000 2.072 10 L HA -0.179 4.162 4.340 0.002 0.000 0.205 10 L C 2.101 179.007 176.870 0.061 0.000 1.079 10 L CA 1.298 56.185 54.840 0.078 0.000 0.752 10 L CB -0.589 41.546 42.059 0.127 0.000 0.906 10 L HN 0.306 nan 8.230 nan 0.000 0.436 11 N N 0.060 118.783 118.700 0.039 0.000 2.104 11 N HA -0.204 4.537 4.740 0.002 0.000 0.190 11 N C 1.722 177.252 175.510 0.034 0.000 1.024 11 N CA 1.271 54.339 53.050 0.031 0.000 0.853 11 N CB 0.010 38.508 38.487 0.018 0.000 1.008 11 N HN 0.320 nan 8.380 nan 0.000 0.424 12 E N -0.052 120.165 120.200 0.029 0.000 2.110 12 E HA -0.242 4.109 4.350 0.002 0.000 0.193 12 E C 1.812 178.441 176.600 0.049 0.000 0.988 12 E CA 0.804 57.224 56.400 0.034 0.000 0.804 12 E CB -0.004 29.708 29.700 0.020 0.000 0.745 12 E HN 0.277 nan 8.360 nan 0.000 0.458 13 Q N 0.501 120.333 119.800 0.053 0.000 2.119 13 Q HA -0.117 4.224 4.340 0.002 0.000 0.201 13 Q C 2.066 178.115 176.000 0.081 0.000 0.972 13 Q CA 1.028 56.876 55.803 0.076 0.000 0.847 13 Q CB -0.067 28.731 28.738 0.100 0.000 0.903 13 Q HN 0.118 nan 8.270 nan 0.000 0.433 14 V N 1.311 121.263 119.914 0.063 0.000 2.295 14 V HA -0.276 3.845 4.120 0.002 0.000 0.246 14 V C 2.284 178.419 176.094 0.068 0.000 1.049 14 V CA 2.025 64.356 62.300 0.053 0.000 1.024 14 V CB -0.827 31.019 31.823 0.038 0.000 0.648 14 V HN 0.553 nan 8.190 nan 0.000 0.447 15 N N 0.355 119.096 118.700 0.067 0.000 2.104 15 N HA -0.209 4.532 4.740 0.002 0.000 0.190 15 N C 1.912 177.480 175.510 0.097 0.000 1.024 15 N CA 1.661 54.755 53.050 0.075 0.000 0.853 15 N CB -0.065 38.459 38.487 0.061 0.000 1.008 15 N HN 0.508 nan 8.380 nan 0.000 0.424 16 K N 0.451 120.914 120.400 0.106 0.000 2.057 16 K HA -0.088 4.232 4.320 0.002 0.000 0.207 16 K C 1.837 178.539 176.600 0.171 0.000 1.049 16 K CA 0.969 57.340 56.287 0.140 0.000 0.931 16 K CB 0.027 32.599 32.500 0.121 0.000 0.714 16 K HN 0.194 nan 8.250 nan 0.000 0.440 17 E N 0.532 120.829 120.200 0.161 0.000 2.106 17 E HA -0.131 4.220 4.350 0.002 0.000 0.192 17 E C 1.982 178.686 176.600 0.172 0.000 0.984 17 E CA 1.183 57.694 56.400 0.184 0.000 0.806 17 E CB -0.067 29.733 29.700 0.166 0.000 0.750 17 E HN 0.374 nan 8.360 nan 0.000 0.458 18 M N 0.746 120.436 119.600 0.150 0.000 2.175 18 M HA -0.118 4.362 4.480 0.002 0.000 0.264 18 M C 2.177 178.557 176.300 0.134 0.000 1.063 18 M CA 0.887 56.289 55.300 0.169 0.000 1.119 18 M CB -0.290 32.403 32.600 0.156 0.000 1.377 18 M HN 0.056 nan 8.290 nan 0.000 0.415 19 N N 0.023 118.794 118.700 0.119 0.000 2.166 19 N HA -0.132 4.609 4.740 0.002 0.000 0.186 19 N C 1.484 177.035 175.510 0.070 0.000 1.019 19 N CA 1.527 54.630 53.050 0.087 0.000 0.856 19 N CB 0.135 38.677 38.487 0.093 0.000 0.993 19 N HN 0.221 nan 8.380 nan 0.000 0.426 20 S N -0.087 115.707 115.700 0.156 0.000 2.368 20 S HA -0.104 4.367 4.470 0.002 0.000 0.225 20 S C 1.994 176.702 174.600 0.180 0.000 1.030 20 S CA 1.103 59.420 58.200 0.195 0.000 0.999 20 S CB -0.389 63.077 63.200 0.444 0.000 0.844 20 S HN 0.435 nan 8.310 nan 0.000 0.459 21 S N 2.010 117.821 115.700 0.186 0.000 2.359 21 S HA -0.165 4.306 4.470 0.002 0.000 0.224 21 S C 1.756 176.411 174.600 0.090 0.000 1.035 21 S CA 1.470 59.758 58.200 0.147 0.000 1.018 21 S CB -0.532 62.743 63.200 0.125 0.000 0.876 21 S HN 0.452 nan 8.310 nan 0.000 0.448 22 N N 1.307 120.039 118.700 0.054 0.000 2.188 22 N HA -0.036 4.705 4.740 0.002 0.000 0.184 22 N C 1.603 177.122 175.510 0.015 0.000 1.018 22 N CA 1.029 54.100 53.050 0.035 0.000 0.858 22 N CB -0.800 37.707 38.487 0.032 0.000 0.989 22 N HN 0.379 nan 8.380 nan 0.000 0.426 23 L N 0.132 121.306 121.223 -0.082 0.000 2.012 23 L HA -0.146 4.195 4.340 0.002 0.000 0.210 23 L C 1.654 178.402 176.870 -0.203 0.000 1.073 23 L CA 1.684 56.396 54.840 -0.213 0.000 0.748 23 L CB -0.942 40.806 42.059 -0.518 0.000 0.891 23 L HN 0.095 nan 8.230 nan 0.000 0.431 24 Y N -1.259 119.043 120.300 0.003 0.000 2.224 24 Y HA -0.213 4.338 4.550 0.002 0.000 0.289 24 Y C 2.499 178.445 175.900 0.077 0.000 1.146 24 Y CA 1.258 59.382 58.100 0.039 0.000 1.182 24 Y CB -0.598 37.923 38.460 0.102 0.000 0.983 24 Y HN 0.162 nan 8.280 nan 0.000 0.524 25 M N -0.388 119.328 119.600 0.195 0.000 2.108 25 M HA -0.194 4.287 4.480 0.002 0.000 0.261 25 M C 2.349 178.789 176.300 0.234 0.000 1.066 25 M CA 2.037 57.456 55.300 0.198 0.000 1.107 25 M CB -1.494 31.181 32.600 0.124 0.000 1.356 25 M HN 0.393 nan 8.290 nan 0.000 0.406 26 S N -0.387 115.433 115.700 0.200 0.000 2.387 26 S HA -0.052 4.419 4.470 0.002 0.000 0.226 26 S C 2.000 176.795 174.600 0.327 0.000 1.026 26 S CA 0.855 59.221 58.200 0.276 0.000 0.972 26 S CB -0.462 62.907 63.200 0.282 0.000 0.814 26 S HN 0.423 nan 8.310 nan 0.000 0.477 27 M N 1.736 121.422 119.600 0.145 0.000 2.117 27 M HA -0.058 4.423 4.480 0.002 0.000 0.262 27 M C 2.775 179.157 176.300 0.136 0.000 1.065 27 M CA 1.563 56.803 55.300 -0.099 0.000 1.114 27 M CB -0.593 31.836 32.600 -0.285 0.000 1.361 27 M HN 0.514 nan 8.290 nan 0.000 0.408 28 S N -0.269 115.576 115.700 0.242 0.000 2.359 28 S HA -0.192 4.279 4.470 0.002 0.000 0.224 28 S C 2.070 176.936 174.600 0.443 0.000 1.035 28 S CA 2.072 60.474 58.200 0.336 0.000 1.018 28 S CB -0.333 63.139 63.200 0.454 0.000 0.876 28 S HN 0.508 nan 8.310 nan 0.000 0.448 29 S N -0.707 115.256 115.700 0.438 0.000 2.382 29 S HA -0.149 4.322 4.470 0.002 0.000 0.228 29 S C 1.464 176.320 174.600 0.426 0.000 1.027 29 S CA 1.508 59.959 58.200 0.420 0.000 0.991 29 S CB -0.759 62.631 63.200 0.317 0.000 0.823 29 S HN 0.791 nan 8.310 nan 0.000 0.469 30 W N 1.307 122.780 121.300 0.288 0.000 2.335 30 W HA -0.198 4.463 4.660 0.001 0.000 0.311 30 W C 2.547 179.270 176.519 0.340 0.000 1.213 30 W CA 1.749 59.294 57.345 0.334 0.000 1.274 30 W CB -0.838 28.782 29.460 0.266 0.000 1.148 30 W HN 0.356 nan 8.180 nan 0.000 0.498 31 C N -1.066 118.562 119.300 0.546 0.000 2.429 31 C HA -0.204 4.257 4.460 0.002 0.000 0.277 31 C C 2.424 177.507 174.990 0.155 0.000 1.262 31 C CA 1.040 60.268 59.018 0.351 0.000 1.733 31 C CB -1.750 26.123 27.740 0.222 0.000 2.010 31 C HN 0.410 nan 8.230 nan 0.000 0.483 32 Y N 1.531 121.935 120.300 0.174 0.000 2.207 32 Y HA -0.223 4.328 4.550 0.001 0.000 0.287 32 Y C 2.873 178.778 175.900 0.008 0.000 1.156 32 Y CA 1.852 60.004 58.100 0.087 0.000 1.182 32 Y CB -0.423 38.082 38.460 0.076 0.000 0.979 32 Y HN 0.501 nan 8.280 nan 0.000 0.521 33 T N -3.820 110.803 114.554 0.116 0.000 3.088 33 T HA -0.054 4.297 4.350 0.002 0.000 0.259 33 T C 0.758 175.199 174.700 -0.431 0.000 1.122 33 T CA 0.779 62.797 62.100 -0.136 0.000 1.095 33 T CB -0.208 68.546 68.868 -0.189 0.000 0.930 33 T HN 0.410 nan 8.240 nan 0.000 0.508 34 H N 1.117 120.029 119.070 -0.263 0.000 2.472 34 H HA 0.413 4.970 4.556 0.001 0.000 0.287 34 H C 0.317 175.584 175.328 -0.101 0.000 1.112 34 H CA -0.099 55.765 56.048 -0.306 0.000 1.021 34 H CB 0.298 29.617 29.762 -0.739 0.000 1.635 34 H HN 0.317 nan 8.280 nan 0.000 0.559 35 S N 0.561 116.275 115.700 0.024 0.000 3.490 35 S HA -0.171 4.300 4.470 0.002 0.000 0.301 35 S C 0.463 175.117 174.600 0.090 0.000 1.233 35 S CA 0.339 58.576 58.200 0.061 0.000 0.914 35 S CB -1.750 61.484 63.200 0.057 0.000 1.047 35 S HN 0.431 nan 8.310 nan 0.000 0.602 36 L N 1.964 123.237 121.223 0.084 0.000 2.843 36 L HA 0.265 4.606 4.340 0.002 0.000 0.234 36 L C 1.378 178.216 176.870 -0.054 0.000 1.264 36 L CA -0.351 54.532 54.840 0.072 0.000 1.052 36 L CB 0.348 42.500 42.059 0.154 0.000 1.372 36 L HN 0.241 nan 8.230 nan 0.000 0.466 37 D N 0.204 120.564 120.400 -0.065 0.000 2.264 37 D HA -0.138 4.503 4.640 0.002 0.000 0.208 37 D C 1.653 177.842 176.300 -0.185 0.000 0.966 37 D CA 1.130 55.007 54.000 -0.206 0.000 0.864 37 D CB 0.261 41.103 40.800 0.071 0.000 0.933 37 D HN 0.399 nan 8.370 nan 0.000 0.499 38 G N 0.915 109.676 108.800 -0.064 0.000 2.404 38 G HA2 -0.076 3.885 3.960 0.002 0.000 0.214 38 G HA3 -0.076 3.885 3.960 0.002 0.000 0.214 38 G C 1.846 176.756 174.900 0.015 0.000 1.189 38 G CA 1.417 46.501 45.100 -0.026 0.000 0.789 38 G HN 0.482 nan 8.290 nan 0.000 0.533 39 A N 0.911 123.756 122.820 0.040 0.000 1.933 39 A HA 0.168 4.489 4.320 0.002 0.000 0.218 39 A C 2.691 180.356 177.584 0.136 0.000 1.175 39 A CA 2.063 54.215 52.037 0.191 0.000 0.628 39 A CB -1.106 18.069 19.000 0.292 0.000 0.814 39 A HN 0.534 nan 8.150 nan 0.000 0.444 40 G N 0.106 108.801 108.800 -0.175 0.000 2.491 40 G HA2 -0.233 3.727 3.960 0.002 0.000 0.218 40 G HA3 -0.233 3.727 3.960 0.002 0.000 0.218 40 G C 1.520 176.316 174.900 -0.173 0.000 1.180 40 G CA 1.352 46.122 45.100 -0.550 0.000 0.774 40 G HN 0.546 nan 8.290 nan 0.000 0.562 41 L N -0.363 120.799 121.223 -0.101 0.000 2.017 41 L HA 0.067 4.408 4.340 0.002 0.000 0.208 41 L C 2.504 179.537 176.870 0.272 0.000 1.073 41 L CA 1.986 56.955 54.840 0.216 0.000 0.745 41 L CB -0.697 41.461 42.059 0.166 0.000 0.894 41 L HN 0.233 nan 8.230 nan 0.000 0.432 42 F N -0.365 119.647 119.950 0.103 0.000 2.126 42 F HA -0.229 4.299 4.527 0.001 0.000 0.299 42 F C 1.985 177.883 175.800 0.163 0.000 1.096 42 F CA 1.924 59.984 58.000 0.100 0.000 1.255 42 F CB -0.237 38.793 39.000 0.049 0.000 0.997 42 F HN 0.070 nan 8.300 nan 0.000 0.479 43 L N -1.268 120.112 121.223 0.261 0.000 2.156 43 L HA -0.133 4.208 4.340 0.002 0.000 0.208 43 L C 2.320 179.316 176.870 0.210 0.000 1.095 43 L CA 0.922 55.887 54.840 0.208 0.000 0.770 43 L CB -0.773 41.463 42.059 0.295 0.000 0.914 43 L HN 0.223 nan 8.230 nan 0.000 0.439 44 F N 1.317 121.356 119.950 0.148 0.000 2.113 44 F HA -0.239 4.288 4.527 0.001 0.000 0.297 44 F C 2.178 178.010 175.800 0.054 0.000 1.103 44 F CA 1.734 59.823 58.000 0.148 0.000 1.248 44 F CB -0.080 39.056 39.000 0.227 0.000 0.999 44 F HN 0.082 nan 8.300 nan 0.000 0.475 45 D N -1.015 119.501 120.400 0.193 0.000 2.144 45 D HA -0.218 4.423 4.640 0.002 0.000 0.199 45 D C 1.997 178.210 176.300 -0.146 0.000 0.984 45 D CA 1.713 55.727 54.000 0.023 0.000 0.834 45 D CB -0.576 40.254 40.800 0.051 0.000 0.955 45 D HN 0.454 nan 8.370 nan 0.000 0.465 46 H N 0.541 119.413 119.070 -0.331 0.000 2.357 46 H HA 0.065 4.621 4.556 0.001 0.000 0.301 46 H C 1.884 177.051 175.328 -0.268 0.000 1.082 46 H CA 1.787 57.610 56.048 -0.375 0.000 1.342 46 H CB -0.128 29.302 29.762 -0.554 0.000 1.389 46 H HN 0.040 nan 8.280 nan 0.000 0.511 47 A N 0.975 123.673 122.820 -0.203 0.000 1.892 47 A HA -0.212 4.109 4.320 0.002 0.000 0.218 47 A C 2.619 180.070 177.584 -0.222 0.000 1.188 47 A CA 2.176 54.136 52.037 -0.128 0.000 0.631 47 A CB -1.516 17.441 19.000 -0.071 0.000 0.822 47 A HN 0.624 nan 8.150 nan 0.000 0.447 48 A N -0.828 121.801 122.820 -0.318 0.000 1.972 48 A HA -0.122 4.199 4.320 0.002 0.000 0.219 48 A C 1.970 179.458 177.584 -0.160 0.000 1.169 48 A CA 2.151 54.044 52.037 -0.241 0.000 0.635 48 A CB -0.395 18.446 19.000 -0.266 0.000 0.810 48 A HN 0.537 nan 8.150 nan 0.000 0.446 49 E N 0.279 120.320 120.200 -0.265 0.000 2.152 49 E HA -0.117 4.234 4.350 0.002 0.000 0.192 49 E C 1.833 178.099 176.600 -0.557 0.000 0.983 49 E CA 1.183 57.375 56.400 -0.347 0.000 0.818 49 E CB -0.180 29.327 29.700 -0.322 0.000 0.758 49 E HN 0.532 nan 8.360 nan 0.000 0.467 50 E N -0.382 119.538 120.200 -0.466 0.000 2.110 50 E HA -0.202 4.149 4.350 0.002 0.000 0.193 50 E C 1.897 178.446 176.600 -0.085 0.000 0.988 50 E CA 0.972 57.209 56.400 -0.272 0.000 0.804 50 E CB -0.578 29.091 29.700 -0.051 0.000 0.745 50 E HN 0.419 nan 8.360 nan 0.000 0.458 51 Y N 2.313 122.522 120.300 -0.152 0.000 2.224 51 Y HA -0.172 4.378 4.550 0.001 0.000 0.289 51 Y C 2.091 177.953 175.900 -0.064 0.000 1.146 51 Y CA 1.439 59.493 58.100 -0.078 0.000 1.182 51 Y CB 0.139 38.549 38.460 -0.084 0.000 0.983 51 Y HN -0.068 nan 8.280 nan 0.000 0.524 52 E N -0.335 119.799 120.200 -0.110 0.000 2.085 52 E HA -0.254 4.097 4.350 0.002 0.000 0.194 52 E C 2.027 178.592 176.600 -0.058 0.000 0.994 52 E CA 1.972 58.293 56.400 -0.132 0.000 0.801 52 E CB -0.690 28.946 29.700 -0.106 0.000 0.743 52 E HN 0.750 nan 8.360 nan 0.000 0.453 53 H N 0.376 119.439 119.070 -0.012 0.000 2.321 53 H HA -0.057 4.499 4.556 0.001 0.000 0.300 53 H C 2.134 177.424 175.328 -0.062 0.000 1.087 53 H CA 0.882 56.961 56.048 0.051 0.000 1.319 53 H CB 0.024 29.840 29.762 0.089 0.000 1.379 53 H HN 0.205 nan 8.280 nan 0.000 0.501 54 A N 1.623 124.444 122.820 0.001 0.000 1.883 54 A HA -0.229 4.092 4.320 0.002 0.000 0.217 54 A C 2.148 179.647 177.584 -0.143 0.000 1.186 54 A CA 1.767 53.751 52.037 -0.089 0.000 0.624 54 A CB -0.359 18.551 19.000 -0.151 0.000 0.822 54 A HN 0.323 nan 8.150 nan 0.000 0.444 55 K N -0.344 119.891 120.400 -0.275 0.000 2.057 55 K HA -0.141 4.180 4.320 0.002 0.000 0.207 55 K C 2.096 178.659 176.600 -0.061 0.000 1.049 55 K CA 1.625 57.782 56.287 -0.217 0.000 0.931 55 K CB -0.179 32.156 32.500 -0.275 0.000 0.714 55 K HN 0.442 nan 8.250 nan 0.000 0.440 56 K N 0.754 121.150 120.400 -0.007 0.000 2.097 56 K HA -0.079 4.242 4.320 0.002 0.000 0.205 56 K C 2.136 178.902 176.600 0.278 0.000 1.050 56 K CA 0.967 57.304 56.287 0.084 0.000 0.938 56 K CB -0.091 32.391 32.500 -0.031 0.000 0.718 56 K HN 0.091 nan 8.250 nan 0.000 0.442 57 L N 0.760 122.123 121.223 0.234 0.000 2.056 57 L HA -0.166 4.175 4.340 0.002 0.000 0.207 57 L C 2.320 179.281 176.870 0.152 0.000 1.078 57 L CA 1.063 56.046 54.840 0.238 0.000 0.749 57 L CB -0.372 41.745 42.059 0.096 0.000 0.901 57 L HN 0.153 nan 8.230 nan 0.000 0.433 58 I N -0.200 120.409 120.570 0.065 0.000 2.226 58 I HA -0.310 3.860 4.170 0.002 0.000 0.245 58 I C 2.433 178.558 176.117 0.013 0.000 1.100 58 I CA 1.443 62.756 61.300 0.021 0.000 1.374 58 I CB -0.209 37.781 38.000 -0.017 0.000 1.057 58 I HN 0.163 nan 8.210 nan 0.000 0.413 59 I N 0.193 120.779 120.570 0.026 0.000 2.151 59 I HA -0.360 3.811 4.170 0.002 0.000 0.243 59 I C 2.505 178.620 176.117 -0.004 0.000 1.080 59 I CA 1.725 63.033 61.300 0.013 0.000 1.339 59 I CB -0.403 37.615 38.000 0.030 0.000 1.039 59 I HN 0.167 nan 8.210 nan 0.000 0.409 60 F N 1.313 121.154 119.950 -0.180 0.000 2.171 60 F HA -0.186 4.342 4.527 0.001 0.000 0.300 60 F C 2.130 177.779 175.800 -0.253 0.000 1.090 60 F CA 1.555 59.327 58.000 -0.380 0.000 1.293 60 F CB -0.198 38.246 39.000 -0.927 0.000 1.013 60 F HN -0.102 nan 8.300 nan 0.000 0.486 61 L N -0.070 121.053 121.223 -0.167 0.000 2.027 61 L HA -0.245 4.096 4.340 0.002 0.000 0.206 61 L C 2.328 179.076 176.870 -0.204 0.000 1.074 61 L CA 1.261 55.980 54.840 -0.202 0.000 0.745 61 L CB -1.031 40.992 42.059 -0.061 0.000 0.898 61 L HN 0.113 nan 8.230 nan 0.000 0.433 62 N N 0.467 119.087 118.700 -0.133 0.000 2.061 62 N HA -0.225 4.516 4.740 0.002 0.000 0.193 62 N C 1.720 177.146 175.510 -0.141 0.000 1.030 62 N CA 1.491 54.475 53.050 -0.110 0.000 0.856 62 N CB -0.354 38.092 38.487 -0.068 0.000 1.023 62 N HN 0.420 nan 8.380 nan 0.000 0.424 63 E N 0.458 120.551 120.200 -0.178 0.000 2.130 63 E HA -0.082 4.269 4.350 0.002 0.000 0.196 63 E C 0.776 177.238 176.600 -0.229 0.000 0.998 63 E CA 0.734 57.022 56.400 -0.186 0.000 0.806 63 E CB -0.101 29.482 29.700 -0.196 0.000 0.738 63 E HN 0.385 nan 8.360 nan 0.000 0.459 64 N N 0.855 119.352 118.700 -0.339 0.000 2.314 64 N HA -0.011 4.730 4.740 0.002 0.000 0.200 64 N C -0.398 174.994 175.510 -0.196 0.000 1.135 64 N CA 0.083 52.944 53.050 -0.315 0.000 0.835 64 N CB 0.365 38.553 38.487 -0.499 0.000 0.989 64 N HN 0.056 nan 8.380 nan 0.000 0.478 65 N N 0.146 118.754 118.700 -0.154 0.000 2.721 65 N HA -0.148 4.593 4.740 0.002 0.000 0.249 65 N C -1.249 174.199 175.510 -0.103 0.000 1.072 65 N CA 0.422 53.406 53.050 -0.109 0.000 0.710 65 N CB -1.291 37.143 38.487 -0.089 0.000 0.993 65 N HN -0.006 nan 8.380 nan 0.000 0.547 66 V N 0.774 120.617 119.914 -0.119 0.000 2.370 66 V HA 0.385 4.505 4.120 0.002 0.000 0.283 66 V C -1.832 174.221 176.094 -0.067 0.000 1.023 66 V CA -1.515 60.729 62.300 -0.093 0.000 0.857 66 V CB 1.708 33.467 31.823 -0.107 0.000 0.985 66 V HN -0.012 nan 8.190 nan 0.000 0.443 67 P HA 0.087 nan 4.420 nan 0.000 0.264 67 P C -0.504 176.781 177.300 -0.025 0.000 1.193 67 P CA 0.021 63.100 63.100 -0.035 0.000 0.763 67 P CB 0.443 32.126 31.700 -0.029 0.000 0.810 68 V N 5.126 125.029 119.914 -0.019 0.000 2.389 68 V HA 0.114 4.235 4.120 0.002 0.000 0.264 68 V C 0.559 176.653 176.094 -0.001 0.000 1.049 68 V CA 0.080 62.376 62.300 -0.007 0.000 0.932 68 V CB 0.108 31.929 31.823 -0.003 0.000 1.011 68 V HN 0.474 nan 8.190 nan 0.000 0.475 69 Q N 5.375 125.177 119.800 0.003 0.000 2.560 69 Q HA 0.470 4.811 4.340 0.002 0.000 0.238 69 Q C -0.829 175.179 176.000 0.013 0.000 1.079 69 Q CA -0.223 55.583 55.803 0.005 0.000 0.866 69 Q CB 1.334 30.073 28.738 0.001 0.000 1.153 69 Q HN 0.668 nan 8.270 nan 0.000 0.530 70 L N 2.379 123.612 121.223 0.017 0.000 2.360 70 L HA 0.269 4.610 4.340 0.002 0.000 0.276 70 L C 0.937 177.821 176.870 0.023 0.000 1.121 70 L CA -0.067 54.788 54.840 0.025 0.000 0.845 70 L CB 0.487 42.564 42.059 0.031 0.000 1.143 70 L HN 0.589 nan 8.230 nan 0.000 0.452 71 T N -0.845 113.725 114.554 0.026 0.000 2.893 71 T HA 0.380 4.731 4.350 0.002 0.000 0.281 71 T C 0.391 175.109 174.700 0.029 0.000 1.027 71 T CA -0.671 61.444 62.100 0.024 0.000 0.953 71 T CB 1.202 70.083 68.868 0.022 0.000 1.434 71 T HN 0.564 nan 8.240 nan 0.000 0.597 72 S N 0.270 115.986 115.700 0.026 0.000 2.572 72 S HA 0.348 4.819 4.470 0.002 0.000 0.279 72 S C 0.035 174.655 174.600 0.034 0.000 1.341 72 S CA -0.925 57.291 58.200 0.027 0.000 1.043 72 S CB -0.386 62.827 63.200 0.022 0.000 0.887 72 S HN 0.559 nan 8.310 nan 0.000 0.516 73 I N 2.732 123.324 120.570 0.038 0.000 2.304 73 I HA 0.239 4.409 4.170 0.002 0.000 0.291 73 I C 0.602 176.739 176.117 0.034 0.000 1.018 73 I CA -0.366 60.960 61.300 0.044 0.000 1.260 73 I CB 0.186 38.218 38.000 0.053 0.000 1.390 73 I HN 0.658 nan 8.210 nan 0.000 0.475 74 S N 4.672 120.391 115.700 0.031 0.000 2.560 74 S HA 0.321 4.792 4.470 0.002 0.000 0.284 74 S C 0.720 175.333 174.600 0.022 0.000 1.327 74 S CA -0.603 57.611 58.200 0.023 0.000 1.055 74 S CB 0.729 63.939 63.200 0.016 0.000 0.868 74 S HN 0.748 nan 8.310 nan 0.000 0.506 75 A N 4.905 127.739 122.820 0.024 0.000 2.511 75 A HA 0.425 4.746 4.320 0.002 0.000 0.242 75 A C -1.574 176.029 177.584 0.031 0.000 1.069 75 A CA -0.973 51.085 52.037 0.035 0.000 0.763 75 A CB -0.518 18.509 19.000 0.045 0.000 1.001 75 A HN 0.592 nan 8.150 nan 0.000 0.498 76 P HA 0.225 nan 4.420 nan 0.000 0.276 76 P C -0.224 177.095 177.300 0.032 0.000 1.252 76 P CA -0.571 62.539 63.100 0.017 0.000 0.802 76 P CB 0.590 32.308 31.700 0.030 0.000 1.035 77 E N 0.278 120.440 120.200 -0.063 0.000 2.418 77 E HA -0.044 4.307 4.350 0.002 0.000 0.261 77 E C 0.559 177.022 176.600 -0.228 0.000 1.070 77 E CA 0.490 56.729 56.400 -0.269 0.000 0.931 77 E CB 0.423 29.884 29.700 -0.399 0.000 0.954 77 E HN 0.615 nan 8.360 nan 0.000 0.439 78 H N 0.093 118.970 119.070 -0.321 0.000 3.266 78 H HA 0.336 4.893 4.556 0.001 0.000 0.246 78 H C -0.189 174.945 175.328 -0.324 0.000 0.998 78 H CA -0.340 55.625 56.048 -0.137 0.000 1.152 78 H CB 0.321 30.091 29.762 0.013 0.000 1.466 78 H HN 0.051 nan 8.280 nan 0.000 0.481 79 K N 1.312 121.238 120.400 -0.791 0.000 2.248 79 K HA 0.370 4.691 4.320 0.002 0.000 0.281 79 K C -1.452 174.590 176.600 -0.930 0.000 1.054 79 K CA -0.379 55.624 56.287 -0.473 0.000 0.903 79 K CB 1.171 33.500 32.500 -0.286 0.000 1.077 79 K HN 0.046 nan 8.250 nan 0.000 0.474 80 F N 0.245 120.038 119.950 -0.261 0.000 2.599 80 F HA 0.223 4.751 4.527 0.002 0.000 0.311 80 F C 1.338 176.869 175.800 -0.448 0.000 1.076 80 F CA -0.816 56.838 58.000 -0.577 0.000 0.937 80 F CB 1.911 40.221 39.000 -1.150 0.000 1.282 80 F HN 0.507 nan 8.300 nan 0.000 0.460 81 E N 0.924 121.028 120.200 -0.160 0.000 2.230 81 E HA 0.324 4.675 4.350 0.002 0.000 0.192 81 E C 0.685 177.259 176.600 -0.044 0.000 0.987 81 E CA 0.444 56.818 56.400 -0.043 0.000 0.841 81 E CB 0.483 30.172 29.700 -0.019 0.000 0.783 81 E HN 0.802 nan 8.360 nan 0.000 0.481 82 G N -0.430 108.187 108.800 -0.306 0.000 2.320 82 G HA2 0.086 4.047 3.960 0.002 0.000 0.296 82 G HA3 0.086 4.047 3.960 0.002 0.000 0.296 82 G C -0.320 174.430 174.900 -0.249 0.000 1.306 82 G CA -0.732 44.269 45.100 -0.165 0.000 0.836 82 G HN 0.017 nan 8.290 nan 0.000 0.517 83 L N 0.309 121.547 121.223 0.024 0.000 2.017 83 L HA 0.064 4.405 4.340 0.002 0.000 0.208 83 L C 2.969 179.930 176.870 0.151 0.000 1.073 83 L CA 3.439 58.355 54.840 0.126 0.000 0.745 83 L CB -0.771 41.408 42.059 0.200 0.000 0.894 83 L HN 0.695 nan 8.230 nan 0.000 0.432 84 T N -0.919 113.686 114.554 0.086 0.000 2.684 84 T HA -0.288 4.063 4.350 0.002 0.000 0.267 84 T C 1.770 176.516 174.700 0.077 0.000 1.036 84 T CA 1.788 63.938 62.100 0.083 0.000 1.148 84 T CB -0.275 68.617 68.868 0.040 0.000 0.863 84 T HN 0.475 nan 8.240 nan 0.000 0.436 85 Q N 0.232 120.034 119.800 0.004 0.000 2.084 85 Q HA -0.098 4.243 4.340 0.002 0.000 0.202 85 Q C 2.385 178.351 176.000 -0.056 0.000 0.978 85 Q CA 1.350 57.142 55.803 -0.019 0.000 0.844 85 Q CB -0.308 28.400 28.738 -0.049 0.000 0.898 85 Q HN 0.541 nan 8.270 nan 0.000 0.426 86 I N -0.099 120.354 120.570 -0.195 0.000 2.163 86 I HA -0.286 3.885 4.170 0.002 0.000 0.243 86 I C 1.790 177.759 176.117 -0.246 0.000 1.085 86 I CA 1.294 62.349 61.300 -0.407 0.000 1.347 86 I CB -0.208 37.410 38.000 -0.638 0.000 1.044 86 I HN 0.190 nan 8.210 nan 0.000 0.408 87 F N 0.007 119.959 119.950 0.003 0.000 2.367 87 F HA -0.113 4.415 4.527 0.001 0.000 0.298 87 F C 2.647 178.546 175.800 0.165 0.000 1.094 87 F CA 0.796 58.877 58.000 0.136 0.000 1.409 87 F CB -0.310 38.745 39.000 0.090 0.000 1.064 87 F HN 0.041 nan 8.300 nan 0.000 0.528 88 Q N 0.822 120.765 119.800 0.238 0.000 2.050 88 Q HA -0.179 4.161 4.340 0.002 0.000 0.202 88 Q C 2.167 178.265 176.000 0.163 0.000 0.980 88 Q CA 1.421 57.346 55.803 0.205 0.000 0.840 88 Q CB -0.238 28.577 28.738 0.129 0.000 0.898 88 Q HN 0.412 nan 8.270 nan 0.000 0.424 89 K N 0.048 120.495 120.400 0.079 0.000 2.057 89 K HA -0.106 4.214 4.320 0.002 0.000 0.207 89 K C 2.080 178.702 176.600 0.037 0.000 1.049 89 K CA 1.135 57.442 56.287 0.034 0.000 0.931 89 K CB -0.148 32.356 32.500 0.007 0.000 0.714 89 K HN 0.117 nan 8.250 nan 0.000 0.440 90 A N 1.007 123.850 122.820 0.038 0.000 1.877 90 A HA -0.212 4.109 4.320 0.002 0.000 0.216 90 A C 2.099 179.749 177.584 0.110 0.000 1.186 90 A CA 1.359 53.427 52.037 0.053 0.000 0.620 90 A CB -0.787 18.283 19.000 0.116 0.000 0.822 90 A HN 0.385 nan 8.150 nan 0.000 0.443 91 Y N 0.997 121.367 120.300 0.116 0.000 2.145 91 Y HA -0.182 4.368 4.550 0.001 0.000 0.286 91 Y C 2.192 178.134 175.900 0.071 0.000 1.145 91 Y CA 1.981 60.156 58.100 0.124 0.000 1.148 91 Y CB -0.638 37.934 38.460 0.187 0.000 0.981 91 Y HN 0.516 nan 8.280 nan 0.000 0.507 92 E N -1.369 118.817 120.200 -0.023 0.000 2.085 92 E HA -0.312 4.038 4.350 0.002 0.000 0.194 92 E C 2.061 178.631 176.600 -0.050 0.000 0.994 92 E CA 1.522 57.852 56.400 -0.117 0.000 0.801 92 E CB -0.386 29.296 29.700 -0.031 0.000 0.743 92 E HN 0.618 nan 8.360 nan 0.000 0.453 93 H N 0.981 120.010 119.070 -0.069 0.000 2.321 93 H HA -0.092 4.465 4.556 0.001 0.000 0.300 93 H C 1.922 177.260 175.328 0.017 0.000 1.087 93 H CA 1.637 57.666 56.048 -0.030 0.000 1.319 93 H CB 0.182 29.893 29.762 -0.086 0.000 1.379 93 H HN 0.010 nan 8.280 nan 0.000 0.501 94 E N 0.641 120.794 120.200 -0.078 0.000 2.118 94 E HA -0.201 4.150 4.350 0.002 0.000 0.195 94 E C 2.255 178.777 176.600 -0.130 0.000 0.992 94 E CA 1.128 57.465 56.400 -0.105 0.000 0.804 94 E CB -0.223 29.456 29.700 -0.034 0.000 0.741 94 E HN 0.703 nan 8.360 nan 0.000 0.458 95 Q N -0.414 119.282 119.800 -0.172 0.000 2.084 95 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 95 Q C 2.292 178.217 176.000 -0.125 0.000 0.978 95 Q CA 1.272 56.968 55.803 -0.180 0.000 0.844 95 Q CB -0.287 28.282 28.738 -0.280 0.000 0.898 95 Q HN 0.498 nan 8.270 nan 0.000 0.426 96 H N 0.542 119.491 119.070 -0.201 0.000 2.353 96 H HA -0.106 4.451 4.556 0.002 0.000 0.300 96 H C 1.853 177.065 175.328 -0.194 0.000 1.090 96 H CA 1.108 57.050 56.048 -0.178 0.000 1.327 96 H CB 0.290 29.954 29.762 -0.164 0.000 1.383 96 H HN 0.163 nan 8.280 nan 0.000 0.508 97 I N 0.857 121.200 120.570 -0.378 0.000 2.252 97 I HA -0.202 3.969 4.170 0.002 0.000 0.245 97 I C 2.620 178.549 176.117 -0.312 0.000 1.102 97 I CA 0.766 61.849 61.300 -0.362 0.000 1.385 97 I CB -1.271 36.586 38.000 -0.238 0.000 1.064 97 I HN 0.206 nan 8.210 nan 0.000 0.414 98 S N 0.422 115.977 115.700 -0.242 0.000 2.359 98 S HA -0.258 4.213 4.470 0.002 0.000 0.224 98 S C 1.962 176.429 174.600 -0.221 0.000 1.035 98 S CA 1.656 59.726 58.200 -0.216 0.000 1.018 98 S CB -0.291 62.834 63.200 -0.124 0.000 0.876 98 S HN 0.476 nan 8.310 nan 0.000 0.448 99 E N 1.074 121.149 120.200 -0.208 0.000 2.085 99 E HA -0.175 4.175 4.350 0.002 0.000 0.194 99 E C 2.238 178.714 176.600 -0.207 0.000 0.994 99 E CA 1.520 57.812 56.400 -0.180 0.000 0.801 99 E CB -0.144 29.465 29.700 -0.152 0.000 0.743 99 E HN 0.620 nan 8.360 nan 0.000 0.453 100 S N 0.208 115.728 115.700 -0.300 0.000 2.382 100 S HA -0.163 4.308 4.470 0.002 0.000 0.228 100 S C 2.048 176.531 174.600 -0.194 0.000 1.027 100 S CA 1.153 59.200 58.200 -0.255 0.000 0.991 100 S CB -0.553 62.449 63.200 -0.330 0.000 0.823 100 S HN 0.321 nan 8.310 nan 0.000 0.469 101 I N 2.529 122.946 120.570 -0.254 0.000 2.226 101 I HA -0.179 3.992 4.170 0.002 0.000 0.245 101 I C 2.367 178.353 176.117 -0.219 0.000 1.100 101 I CA 1.231 62.356 61.300 -0.291 0.000 1.374 101 I CB -0.671 37.013 38.000 -0.527 0.000 1.057 101 I HN 0.283 nan 8.210 nan 0.000 0.413 102 N N 1.043 119.628 118.700 -0.191 0.000 2.104 102 N HA -0.234 4.507 4.740 0.002 0.000 0.190 102 N C 1.601 177.068 175.510 -0.072 0.000 1.024 102 N CA 1.296 54.269 53.050 -0.128 0.000 0.853 102 N CB -0.848 37.575 38.487 -0.107 0.000 1.008 102 N HN 0.445 nan 8.380 nan 0.000 0.424 103 N N 1.096 119.755 118.700 -0.069 0.000 2.104 103 N HA -0.107 4.634 4.740 0.002 0.000 0.190 103 N C 1.674 177.191 175.510 0.011 0.000 1.024 103 N CA 0.923 53.959 53.050 -0.024 0.000 0.853 103 N CB 0.009 38.473 38.487 -0.039 0.000 1.008 103 N HN 0.217 nan 8.380 nan 0.000 0.424 104 I N 0.643 121.202 120.570 -0.018 0.000 2.202 104 I HA -0.212 3.959 4.170 0.002 0.000 0.242 104 I C 2.388 178.536 176.117 0.051 0.000 1.091 104 I CA 0.718 62.029 61.300 0.019 0.000 1.368 104 I CB -0.409 37.590 38.000 -0.001 0.000 1.058 104 I HN -0.052 nan 8.210 nan 0.000 0.410 105 V N 1.197 121.102 119.914 -0.015 0.000 2.332 105 V HA -0.334 3.787 4.120 0.002 0.000 0.248 105 V C 2.252 178.414 176.094 0.114 0.000 1.055 105 V CA 2.446 64.744 62.300 -0.002 0.000 1.038 105 V CB -0.727 31.013 31.823 -0.139 0.000 0.651 105 V HN 0.489 nan 8.190 nan 0.000 0.450 106 D N -0.737 119.709 120.400 0.077 0.000 2.144 106 D HA -0.243 4.398 4.640 0.002 0.000 0.199 106 D C 2.054 178.401 176.300 0.078 0.000 0.984 106 D CA 1.669 55.717 54.000 0.080 0.000 0.834 106 D CB -0.165 40.664 40.800 0.048 0.000 0.955 106 D HN 0.651 nan 8.370 nan 0.000 0.465 107 H N -0.833 118.248 119.070 0.019 0.000 2.423 107 H HA 0.133 4.690 4.556 0.001 0.000 0.297 107 H C 1.904 177.239 175.328 0.012 0.000 1.075 107 H CA 1.522 57.577 56.048 0.013 0.000 1.342 107 H CB -0.074 29.694 29.762 0.011 0.000 1.395 107 H HN 0.180 nan 8.280 nan 0.000 0.530 108 A N 0.566 123.468 122.820 0.137 0.000 1.902 108 A HA -0.133 4.188 4.320 0.002 0.000 0.217 108 A C 2.415 179.943 177.584 -0.092 0.000 1.181 108 A CA 1.602 53.682 52.037 0.071 0.000 0.623 108 A CB -0.736 18.361 19.000 0.162 0.000 0.818 108 A HN 0.503 nan 8.150 nan 0.000 0.443 109 I N -0.562 119.989 120.570 -0.033 0.000 2.179 109 I HA -0.290 3.880 4.170 0.002 0.000 0.242 109 I C 2.468 178.501 176.117 -0.140 0.000 1.088 109 I CA 1.744 62.974 61.300 -0.117 0.000 1.357 109 I CB -0.296 37.706 38.000 0.003 0.000 1.051 109 I HN 0.288 nan 8.210 nan 0.000 0.409 110 K N 0.549 120.862 120.400 -0.145 0.000 2.097 110 K HA -0.132 4.189 4.320 0.002 0.000 0.206 110 K C 1.891 178.371 176.600 -0.200 0.000 1.049 110 K CA 1.843 58.023 56.287 -0.179 0.000 0.933 110 K CB -0.180 32.170 32.500 -0.250 0.000 0.717 110 K HN 0.385 nan 8.250 nan 0.000 0.442 111 S N 0.204 115.758 115.700 -0.243 0.000 2.577 111 S HA 0.147 4.618 4.470 0.002 0.000 0.219 111 S C 0.011 174.544 174.600 -0.112 0.000 0.962 111 S CA -0.353 57.750 58.200 -0.162 0.000 0.921 111 S CB -0.058 63.059 63.200 -0.137 0.000 0.789 111 S HN 0.173 nan 8.310 nan 0.000 0.497 112 K N 0.788 121.087 120.400 -0.169 0.000 3.069 112 K HA -0.164 4.157 4.320 0.002 0.000 0.267 112 K C -0.858 175.615 176.600 -0.211 0.000 1.082 112 K CA 0.873 57.043 56.287 -0.196 0.000 0.782 112 K CB -1.755 30.739 32.500 -0.009 0.000 1.230 112 K HN 0.454 nan 8.250 nan 0.000 0.488 113 D N 0.665 120.928 120.400 -0.227 0.000 2.522 113 D HA 0.073 4.714 4.640 0.002 0.000 0.218 113 D C 0.913 177.167 176.300 -0.076 0.000 1.149 113 D CA -0.153 53.806 54.000 -0.068 0.000 0.981 113 D CB 0.268 41.092 40.800 0.041 0.000 1.041 113 D HN 0.201 nan 8.370 nan 0.000 0.518 114 H N 1.515 120.655 119.070 0.118 0.000 2.535 114 H HA 0.085 4.642 4.556 0.001 0.000 0.273 114 H C 1.744 177.204 175.328 0.219 0.000 0.983 114 H CA 0.828 56.961 56.048 0.142 0.000 1.238 114 H CB 0.431 30.204 29.762 0.019 0.000 1.412 114 H HN 0.475 nan 8.280 nan 0.000 0.562 115 A N 0.679 123.669 122.820 0.283 0.000 1.865 115 A HA -0.170 4.151 4.320 0.002 0.000 0.217 115 A C 2.559 180.356 177.584 0.355 0.000 1.191 115 A CA 2.207 54.420 52.037 0.294 0.000 0.623 115 A CB -0.877 18.272 19.000 0.248 0.000 0.826 115 A HN 0.327 nan 8.150 nan 0.000 0.444 116 T N -0.934 113.827 114.554 0.345 0.000 2.777 116 T HA -0.106 4.245 4.350 0.002 0.000 0.266 116 T C 1.609 176.442 174.700 0.221 0.000 1.040 116 T CA 1.422 63.711 62.100 0.315 0.000 1.141 116 T CB -0.425 68.626 68.868 0.305 0.000 0.868 116 T HN 0.469 nan 8.240 nan 0.000 0.444 117 F N 2.880 122.885 119.950 0.093 0.000 2.065 117 F HA -0.209 4.319 4.527 0.001 0.000 0.298 117 F C 2.397 178.233 175.800 0.061 0.000 1.112 117 F CA 1.634 59.671 58.000 0.061 0.000 1.212 117 F CB -0.341 38.719 39.000 0.099 0.000 0.975 117 F HN 0.100 nan 8.300 nan 0.000 0.476 118 N N 0.199 119.141 118.700 0.403 0.000 2.120 118 N HA -0.283 4.458 4.740 0.002 0.000 0.188 118 N C 2.148 177.723 175.510 0.109 0.000 1.024 118 N CA 1.757 54.964 53.050 0.261 0.000 0.852 118 N CB -0.628 38.040 38.487 0.302 0.000 1.003 118 N HN 0.483 nan 8.380 nan 0.000 0.424 119 F N 1.640 121.575 119.950 -0.026 0.000 2.134 119 F HA -0.050 4.478 4.527 0.001 0.000 0.299 119 F C 2.056 177.733 175.800 -0.205 0.000 1.097 119 F CA 0.993 58.916 58.000 -0.128 0.000 1.264 119 F CB -0.218 38.461 39.000 -0.534 0.000 1.001 119 F HN -0.012 nan 8.300 nan 0.000 0.479 120 L N 0.383 121.298 121.223 -0.513 0.000 2.551 120 L HA -0.142 4.199 4.340 0.002 0.000 0.228 120 L C 2.271 178.694 176.870 -0.745 0.000 1.153 120 L CA 0.171 54.583 54.840 -0.714 0.000 0.851 120 L CB -0.621 41.194 42.059 -0.408 0.000 0.959 120 L HN 0.229 nan 8.230 nan 0.000 0.451 121 Q N 0.149 119.620 119.800 -0.548 0.000 2.084 121 Q HA -0.210 4.131 4.340 0.002 0.000 0.202 121 Q C 2.069 177.880 176.000 -0.315 0.000 0.978 121 Q CA 1.786 57.351 55.803 -0.397 0.000 0.844 121 Q CB -0.515 28.090 28.738 -0.222 0.000 0.898 121 Q HN 0.765 nan 8.270 nan 0.000 0.426 122 W N -0.185 120.964 121.300 -0.252 0.000 2.350 122 W HA -0.221 4.440 4.660 0.002 0.000 0.289 122 W C 1.595 178.023 176.519 -0.151 0.000 1.215 122 W CA 0.886 58.119 57.345 -0.186 0.000 1.236 122 W CB -1.152 28.184 29.460 -0.207 0.000 1.130 122 W HN 0.105 nan 8.180 nan 0.000 0.541 123 Y N 2.169 121.582 120.300 -1.478 0.000 2.314 123 Y HA -0.050 4.501 4.550 0.001 0.000 0.294 123 Y C 2.602 178.046 175.900 -0.761 0.000 1.119 123 Y CA 1.353 58.490 58.100 -1.605 0.000 1.179 123 Y CB -0.920 36.264 38.460 -2.127 0.000 1.025 123 Y HN -0.180 nan 8.280 nan 0.000 0.541 124 V N 0.495 120.026 119.914 -0.637 0.000 2.295 124 V HA -0.310 3.810 4.120 0.002 0.000 0.246 124 V C 2.703 178.637 176.094 -0.268 0.000 1.049 124 V CA 1.946 63.964 62.300 -0.470 0.000 1.024 124 V CB -1.588 29.998 31.823 -0.394 0.000 0.648 124 V HN 0.474 nan 8.190 nan 0.000 0.447 125 A N -0.523 122.187 122.820 -0.184 0.000 1.877 125 A HA -0.232 4.088 4.320 0.002 0.000 0.216 125 A C 2.187 179.793 177.584 0.036 0.000 1.186 125 A CA 1.854 53.868 52.037 -0.039 0.000 0.620 125 A CB -0.484 18.513 19.000 -0.006 0.000 0.822 125 A HN 0.614 nan 8.150 nan 0.000 0.443 126 E N -1.065 119.151 120.200 0.026 0.000 2.106 126 E HA -0.239 4.111 4.350 0.002 0.000 0.192 126 E C 2.250 178.899 176.600 0.082 0.000 0.984 126 E CA 1.322 57.790 56.400 0.113 0.000 0.806 126 E CB -0.102 29.740 29.700 0.237 0.000 0.750 126 E HN 0.667 nan 8.360 nan 0.000 0.458 127 Q N 0.359 120.116 119.800 -0.072 0.000 2.084 127 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 127 Q C 1.870 177.887 176.000 0.029 0.000 0.978 127 Q CA 1.944 57.706 55.803 -0.069 0.000 0.844 127 Q CB -0.336 28.204 28.738 -0.329 0.000 0.898 127 Q HN 0.391 nan 8.270 nan 0.000 0.426 128 H N 0.044 119.077 119.070 -0.061 0.000 2.353 128 H HA -0.076 4.481 4.556 0.001 0.000 0.300 128 H C 1.883 177.245 175.328 0.057 0.000 1.090 128 H CA 2.111 58.153 56.048 -0.011 0.000 1.327 128 H CB -0.102 29.637 29.762 -0.038 0.000 1.383 128 H HN 0.512 nan 8.280 nan 0.000 0.508 129 E N 0.200 120.399 120.200 -0.002 0.000 2.085 129 E HA -0.219 4.132 4.350 0.002 0.000 0.194 129 E C 2.001 178.631 176.600 0.050 0.000 0.994 129 E CA 1.556 57.951 56.400 -0.009 0.000 0.801 129 E CB -0.003 29.750 29.700 0.088 0.000 0.743 129 E HN 0.730 nan 8.360 nan 0.000 0.453 130 E N 0.313 120.601 120.200 0.147 0.000 2.077 130 E HA -0.220 4.131 4.350 0.002 0.000 0.193 130 E C 2.117 178.912 176.600 0.325 0.000 0.989 130 E CA 1.107 57.679 56.400 0.286 0.000 0.800 130 E CB -0.099 29.836 29.700 0.392 0.000 0.746 130 E HN 0.347 nan 8.360 nan 0.000 0.452 131 E N 0.616 120.927 120.200 0.185 0.000 2.110 131 E HA -0.164 4.187 4.350 0.002 0.000 0.193 131 E C 2.114 178.836 176.600 0.203 0.000 0.988 131 E CA 0.881 57.413 56.400 0.221 0.000 0.804 131 E CB 0.237 30.011 29.700 0.125 0.000 0.745 131 E HN 0.051 nan 8.360 nan 0.000 0.458 132 V N 1.261 121.171 119.914 -0.008 0.000 2.358 132 V HA -0.238 3.883 4.120 0.002 0.000 0.246 132 V C 2.404 178.486 176.094 -0.020 0.000 1.047 132 V CA 1.363 63.622 62.300 -0.068 0.000 1.035 132 V CB -0.434 31.262 31.823 -0.212 0.000 0.658 132 V HN 0.320 nan 8.190 nan 0.000 0.452 133 L N -0.390 120.850 121.223 0.029 0.000 2.012 133 L HA -0.149 4.192 4.340 0.002 0.000 0.210 133 L C 2.165 178.988 176.870 -0.078 0.000 1.073 133 L CA 2.143 56.974 54.840 -0.015 0.000 0.748 133 L CB -0.719 41.360 42.059 0.033 0.000 0.891 133 L HN 0.247 nan 8.230 nan 0.000 0.431 134 F N 0.024 119.996 119.950 0.038 0.000 2.186 134 F HA -0.177 4.351 4.527 0.002 0.000 0.299 134 F C 2.553 178.255 175.800 -0.165 0.000 1.090 134 F CA 1.707 59.750 58.000 0.072 0.000 1.307 134 F CB -0.548 38.592 39.000 0.233 0.000 1.019 134 F HN 0.089 nan 8.300 nan 0.000 0.489 135 K N 0.776 121.043 120.400 -0.222 0.000 2.032 135 K HA -0.213 4.108 4.320 0.002 0.000 0.209 135 K C 1.528 177.933 176.600 -0.323 0.000 1.048 135 K CA 2.124 58.038 56.287 -0.623 0.000 0.927 135 K CB -0.617 31.582 32.500 -0.502 0.000 0.712 135 K HN 0.158 nan 8.250 nan 0.000 0.441 136 D N 0.759 121.037 120.400 -0.203 0.000 2.117 136 D HA -0.127 4.514 4.640 0.002 0.000 0.197 136 D C 2.110 178.290 176.300 -0.201 0.000 0.987 136 D CA 1.149 55.049 54.000 -0.166 0.000 0.829 136 D CB -0.171 40.563 40.800 -0.111 0.000 0.961 136 D HN 0.317 nan 8.370 nan 0.000 0.460 137 I N 0.525 120.935 120.570 -0.266 0.000 2.202 137 I HA -0.182 3.989 4.170 0.002 0.000 0.242 137 I C 2.572 178.447 176.117 -0.402 0.000 1.091 137 I CA 0.414 61.475 61.300 -0.398 0.000 1.368 137 I CB -0.075 37.498 38.000 -0.711 0.000 1.058 137 I HN 0.016 nan 8.210 nan 0.000 0.410 138 L N 0.657 121.717 121.223 -0.273 0.000 2.012 138 L HA -0.292 4.049 4.340 0.002 0.000 0.210 138 L C 2.141 178.903 176.870 -0.180 0.000 1.073 138 L CA 1.904 56.644 54.840 -0.166 0.000 0.748 138 L CB -0.521 41.496 42.059 -0.070 0.000 0.891 138 L HN 0.294 nan 8.230 nan 0.000 0.431 139 D N -0.150 120.130 120.400 -0.199 0.000 2.123 139 D HA -0.228 4.413 4.640 0.002 0.000 0.196 139 D C 2.130 178.308 176.300 -0.203 0.000 0.992 139 D CA 1.216 55.112 54.000 -0.173 0.000 0.833 139 D CB 0.080 40.782 40.800 -0.164 0.000 0.954 139 D HN 0.100 nan 8.370 nan 0.000 0.455 140 K N 0.142 120.378 120.400 -0.273 0.000 2.062 140 K HA 0.054 4.375 4.320 0.002 0.000 0.205 140 K C 2.111 178.519 176.600 -0.320 0.000 1.051 140 K CA 0.388 56.452 56.287 -0.372 0.000 0.941 140 K CB -0.251 31.887 32.500 -0.603 0.000 0.719 140 K HN 0.125 nan 8.250 nan 0.000 0.440 141 I N 0.790 121.187 120.570 -0.288 0.000 2.163 141 I HA -0.309 3.862 4.170 0.002 0.000 0.243 141 I C 1.903 177.934 176.117 -0.144 0.000 1.085 141 I CA 1.539 62.708 61.300 -0.217 0.000 1.347 141 I CB -0.222 37.648 38.000 -0.217 0.000 1.044 141 I HN 0.260 nan 8.210 nan 0.000 0.408 142 E N 0.371 120.496 120.200 -0.126 0.000 2.106 142 E HA -0.235 4.116 4.350 0.002 0.000 0.192 142 E C 2.117 178.661 176.600 -0.093 0.000 0.984 142 E CA 0.965 57.314 56.400 -0.085 0.000 0.806 142 E CB -0.144 29.518 29.700 -0.064 0.000 0.750 142 E HN 0.326 nan 8.360 nan 0.000 0.458 143 L N 1.123 122.271 121.223 -0.125 0.000 2.046 143 L HA -0.160 4.181 4.340 0.002 0.000 0.208 143 L C 2.036 178.837 176.870 -0.116 0.000 1.077 143 L CA 1.540 56.307 54.840 -0.123 0.000 0.747 143 L CB -0.160 41.804 42.059 -0.157 0.000 0.896 143 L HN 0.079 nan 8.230 nan 0.000 0.432 144 I N -0.540 119.947 120.570 -0.138 0.000 2.202 144 I HA 0.032 4.203 4.170 0.002 0.000 0.242 144 I C 1.405 177.477 176.117 -0.075 0.000 1.091 144 I CA 0.821 62.053 61.300 -0.114 0.000 1.368 144 I CB -0.841 37.078 38.000 -0.135 0.000 1.058 144 I HN 0.507 nan 8.210 nan 0.000 0.410 145 G N 1.415 110.175 108.800 -0.067 0.000 2.710 145 G HA2 -0.230 3.731 3.960 0.002 0.000 0.668 145 G HA3 -0.230 3.731 3.960 0.002 0.000 0.668 145 G C -0.096 174.787 174.900 -0.030 0.000 1.320 145 G CA -0.003 45.070 45.100 -0.045 0.000 0.860 145 G HN 0.446 nan 8.290 nan 0.000 0.538 146 N N -0.212 118.477 118.700 -0.018 0.000 2.291 146 N HA 0.136 4.876 4.740 0.002 0.000 0.244 146 N C 0.133 175.633 175.510 -0.017 0.000 1.216 146 N CA 0.181 53.230 53.050 -0.002 0.000 0.879 146 N CB 0.585 39.084 38.487 0.021 0.000 1.167 146 N HN 0.799 nan 8.380 nan 0.000 0.515 147 E N 0.808 120.981 120.200 -0.046 0.000 2.390 147 E HA 0.068 4.419 4.350 0.002 0.000 0.261 147 E C -0.067 176.452 176.600 -0.136 0.000 1.076 147 E CA -0.529 55.827 56.400 -0.074 0.000 0.905 147 E CB 0.922 30.573 29.700 -0.081 0.000 0.984 147 E HN 0.240 nan 8.360 nan 0.000 0.427 148 N N 2.412 121.019 118.700 -0.155 0.000 2.036 148 N HA -0.211 4.530 4.740 0.002 0.000 0.288 148 N C 0.407 175.646 175.510 -0.452 0.000 1.293 148 N CA 1.019 53.954 53.050 -0.191 0.000 0.808 148 N CB 0.067 38.474 38.487 -0.134 0.000 1.040 148 N HN 0.765 nan 8.380 nan 0.000 0.489 149 H N -0.287 118.819 119.070 0.060 0.000 3.141 149 H HA -0.222 4.335 4.556 0.002 0.000 0.260 149 H C 0.992 176.404 175.328 0.139 0.000 1.132 149 H CA 0.958 57.074 56.048 0.112 0.000 1.171 149 H CB -1.790 28.023 29.762 0.085 0.000 1.274 149 H HN 0.654 nan 8.280 nan 0.000 0.329 150 G N 1.657 110.479 108.800 0.037 0.000 2.421 150 G HA2 -0.133 3.828 3.960 0.002 0.000 0.216 150 G HA3 -0.133 3.828 3.960 0.002 0.000 0.216 150 G C 1.863 176.804 174.900 0.070 0.000 1.171 150 G CA 1.044 46.167 45.100 0.040 0.000 0.775 150 G HN 0.372 nan 8.290 nan 0.000 0.543 151 L N -0.698 120.579 121.223 0.089 0.000 2.079 151 L HA -0.148 4.193 4.340 0.002 0.000 0.210 151 L C 2.615 179.561 176.870 0.126 0.000 1.081 151 L CA 1.606 56.506 54.840 0.100 0.000 0.752 151 L CB -0.392 41.743 42.059 0.126 0.000 0.896 151 L HN 0.403 nan 8.230 nan 0.000 0.433 152 Y N 0.547 120.893 120.300 0.077 0.000 2.145 152 Y HA -0.256 4.295 4.550 0.001 0.000 0.286 152 Y C 2.322 178.257 175.900 0.058 0.000 1.145 152 Y CA 1.555 59.698 58.100 0.072 0.000 1.148 152 Y CB -0.310 38.204 38.460 0.090 0.000 0.981 152 Y HN 0.006 nan 8.280 nan 0.000 0.507 153 L N -0.154 121.025 121.223 -0.073 0.000 2.046 153 L HA -0.215 4.126 4.340 0.002 0.000 0.208 153 L C 2.832 179.608 176.870 -0.157 0.000 1.077 153 L CA 1.210 55.948 54.840 -0.169 0.000 0.747 153 L CB -1.107 40.963 42.059 0.018 0.000 0.896 153 L HN 0.358 nan 8.230 nan 0.000 0.432 154 A N 0.051 122.811 122.820 -0.101 0.000 1.883 154 A HA -0.310 4.011 4.320 0.002 0.000 0.217 154 A C 1.972 179.495 177.584 -0.101 0.000 1.186 154 A CA 2.274 54.247 52.037 -0.107 0.000 0.624 154 A CB -0.746 18.191 19.000 -0.104 0.000 0.822 154 A HN 0.446 nan 8.150 nan 0.000 0.444 155 D N -1.265 119.073 120.400 -0.103 0.000 2.144 155 D HA -0.155 4.486 4.640 0.002 0.000 0.199 155 D C 2.127 178.338 176.300 -0.147 0.000 0.984 155 D CA 1.355 55.301 54.000 -0.091 0.000 0.834 155 D CB -0.031 40.752 40.800 -0.029 0.000 0.955 155 D HN 0.338 nan 8.370 nan 0.000 0.465 156 Q N -0.880 118.762 119.800 -0.264 0.000 2.119 156 Q HA -0.166 4.175 4.340 0.002 0.000 0.201 156 Q C 1.930 177.838 176.000 -0.154 0.000 0.972 156 Q CA 0.816 56.465 55.803 -0.258 0.000 0.847 156 Q CB -0.570 27.900 28.738 -0.446 0.000 0.903 156 Q HN 0.539 nan 8.270 nan 0.000 0.433 157 Y N 1.075 121.231 120.300 -0.239 0.000 2.145 157 Y HA -0.217 4.334 4.550 0.002 0.000 0.286 157 Y C 2.184 177.940 175.900 -0.240 0.000 1.145 157 Y CA 1.262 59.231 58.100 -0.217 0.000 1.148 157 Y CB -0.162 38.161 38.460 -0.229 0.000 0.981 157 Y HN -0.152 nan 8.280 nan 0.000 0.507 158 V N 0.758 120.530 119.914 -0.237 0.000 2.427 158 V HA -0.288 3.833 4.120 0.002 0.000 0.248 158 V C 2.398 178.337 176.094 -0.258 0.000 1.051 158 V CA 2.206 64.278 62.300 -0.380 0.000 1.048 158 V CB -0.689 30.920 31.823 -0.358 0.000 0.666 158 V HN 0.328 nan 8.190 nan 0.000 0.456 159 K N 0.361 120.668 120.400 -0.156 0.000 2.063 159 K HA -0.180 4.141 4.320 0.002 0.000 0.208 159 K C 2.183 178.722 176.600 -0.102 0.000 1.048 159 K CA 1.728 57.968 56.287 -0.079 0.000 0.928 159 K CB -0.655 31.807 32.500 -0.063 0.000 0.713 159 K HN 0.501 nan 8.250 nan 0.000 0.442 160 G N 1.334 110.024 108.800 -0.184 0.000 2.440 160 G HA2 -0.244 3.717 3.960 0.002 0.000 0.218 160 G HA3 -0.244 3.717 3.960 0.002 0.000 0.218 160 G C 1.494 176.269 174.900 -0.208 0.000 1.154 160 G CA 1.031 46.013 45.100 -0.197 0.000 0.767 160 G HN 0.274 nan 8.290 nan 0.000 0.552 161 I N 1.278 121.662 120.570 -0.310 0.000 2.179 161 I HA -0.177 3.994 4.170 0.002 0.000 0.242 161 I C 3.348 179.464 176.117 -0.002 0.000 1.088 161 I CA 0.933 62.099 61.300 -0.223 0.000 1.357 161 I CB -0.387 37.387 38.000 -0.376 0.000 1.051 161 I HN 0.257 nan 8.210 nan 0.000 0.409 162 A N 1.149 124.028 122.820 0.099 0.000 1.873 162 A HA -0.284 4.037 4.320 0.002 0.000 0.218 162 A C 2.322 179.956 177.584 0.083 0.000 1.193 162 A CA 2.106 54.258 52.037 0.191 0.000 0.629 162 A CB -0.604 18.523 19.000 0.211 0.000 0.826 162 A HN 0.349 nan 8.150 nan 0.000 0.447 163 K N 0.044 120.465 120.400 0.035 0.000 2.057 163 K HA -0.112 4.209 4.320 0.002 0.000 0.206 163 K C 2.327 178.932 176.600 0.008 0.000 1.050 163 K CA 1.558 57.857 56.287 0.019 0.000 0.935 163 K CB -0.228 32.272 32.500 0.000 0.000 0.715 163 K HN 0.668 nan 8.250 nan 0.000 0.439 164 S N 0.735 116.428 115.700 -0.012 0.000 2.507 164 S HA -0.065 4.406 4.470 0.002 0.000 0.235 164 S C 1.756 176.359 174.600 0.005 0.000 0.988 164 S CA 0.625 58.817 58.200 -0.015 0.000 0.944 164 S CB -0.071 63.103 63.200 -0.043 0.000 0.762 164 S HN 0.228 nan 8.310 nan 0.000 0.526 165 R N 0.587 121.101 120.500 0.024 0.000 2.237 165 R HA 0.288 4.628 4.340 0.002 0.000 0.195 165 R C 0.791 177.110 176.300 0.033 0.000 0.956 165 R CA 0.119 56.240 56.100 0.036 0.000 1.029 165 R CB 0.089 30.424 30.300 0.057 0.000 0.972 165 R HN 0.375 nan 8.270 nan 0.000 0.493 1002 Q N 0.405 120.105 119.800 -0.166 0.000 2.156 1002 Q HA -0.229 4.112 4.340 0.002 0.000 0.292 1002 Q C 0.625 176.562 176.000 -0.104 0.000 1.057 1002 Q CA 0.898 56.654 55.803 -0.079 0.000 0.965 1002 Q CB -1.993 26.742 28.738 -0.005 0.000 1.351 1002 Q HN 0.292 nan 8.270 nan 0.000 0.559 1003 S N -0.584 114.873 115.700 -0.405 0.000 2.896 1003 S HA -0.290 4.181 4.470 0.002 0.000 0.436 1003 S C 0.809 175.140 174.600 -0.449 0.000 0.992 1003 S CA 1.280 59.326 58.200 -0.256 0.000 1.117 1003 S CB -1.155 61.963 63.200 -0.135 0.000 0.821 1003 S HN 0.788 nan 8.310 nan 0.000 0.512 1004 H N 1.270 120.379 119.070 0.065 0.000 2.132 1004 H HA -0.258 4.299 4.556 0.002 0.000 0.346 1004 H C 0.711 176.089 175.328 0.082 0.000 0.885 1004 H CA 1.335 57.393 56.048 0.015 0.000 1.125 1004 H CB -1.698 28.073 29.762 0.016 0.000 1.535 1004 H HN 0.910 nan 8.280 nan 0.000 0.363 1005 H N 0.000 119.087 119.070 0.028 0.000 2.539 1005 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1005 H CA 0.000 56.075 56.048 0.045 0.000 1.023 1005 H CB 0.000 29.778 29.762 0.026 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496