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 2b9p_1_G DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHR 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.867 175.800 0.112 0.000 0.967 10 F CA 0.000 58.047 58.000 0.079 0.000 1.383 10 F CB 0.000 39.036 39.000 0.060 0.000 1.145 11 H N 1.901 121.059 119.070 0.146 0.000 2.434 11 H HA -0.235 4.321 4.556 -0.000 0.000 0.285 11 H C 1.751 177.138 175.328 0.099 0.000 1.072 11 H CA 1.768 57.876 56.048 0.100 0.000 1.018 11 H CB -0.000 29.793 29.762 0.053 0.000 1.267 11 H HN 0.245 nan 8.280 nan 0.000 0.561 12 E N -1.032 119.269 120.200 0.168 0.000 2.368 12 E HA 0.040 4.390 4.350 -0.000 0.000 0.188 12 E C 0.652 177.297 176.600 0.075 0.000 1.061 12 E CA -0.019 56.443 56.400 0.104 0.000 0.933 12 E CB -0.017 29.760 29.700 0.129 0.000 1.091 12 E HN 0.495 nan 8.360 nan 0.000 0.458 13 M N -0.781 118.853 119.600 0.057 0.000 2.441 13 M HA 0.197 4.676 4.480 -0.000 0.000 0.192 13 M C 1.337 177.636 176.300 -0.002 0.000 1.591 13 M CA 0.241 55.561 55.300 0.033 0.000 1.796 13 M CB 0.021 32.648 32.600 0.045 0.000 1.011 13 M HN -0.239 nan 8.290 nan 0.000 0.839 14 R N 1.536 122.042 120.500 0.009 0.000 2.292 14 R HA -0.197 4.143 4.340 -0.000 0.000 0.268 14 R C -0.202 176.076 176.300 -0.036 0.000 1.150 14 R CA 1.737 57.840 56.100 0.006 0.000 0.993 14 R CB -1.587 28.714 30.300 0.001 0.000 0.901 14 R HN 0.555 nan 8.270 nan 0.000 0.470 15 E N 2.859 122.996 120.200 -0.103 0.000 2.498 15 E HA 0.002 4.352 4.350 -0.000 0.000 0.252 15 E C -1.930 174.639 176.600 -0.052 0.000 1.025 15 E CA -1.107 55.227 56.400 -0.110 0.000 0.938 15 E CB -0.017 29.579 29.700 -0.174 0.000 0.947 15 E HN 0.224 nan 8.360 nan 0.000 0.478 16 P HA -0.089 nan 4.420 nan 0.000 0.271 16 P C -0.358 176.921 177.300 -0.035 0.000 1.233 16 P CA 0.325 63.402 63.100 -0.039 0.000 0.795 16 P CB 0.425 32.103 31.700 -0.037 0.000 0.936 17 R N 0.760 121.233 120.500 -0.045 0.000 3.207 17 R HA 0.322 4.662 4.340 -0.000 0.000 0.238 17 R C 0.132 176.404 176.300 -0.047 0.000 1.724 17 R CA -0.647 55.432 56.100 -0.036 0.000 1.079 17 R CB -0.911 29.375 30.300 -0.024 0.000 1.503 17 R HN 0.311 nan 8.270 nan 0.000 0.471 18 I N 1.285 121.827 120.570 -0.047 0.000 2.984 18 I HA -0.407 3.763 4.170 -0.000 0.000 0.212 18 I C 0.053 176.126 176.117 -0.072 0.000 0.957 18 I CA 1.624 62.894 61.300 -0.050 0.000 2.360 18 I CB -0.045 37.939 38.000 -0.027 0.000 0.846 18 I HN 0.922 nan 8.210 nan 0.000 0.420 19 E N 2.053 122.216 120.200 -0.062 0.000 3.448 19 E HA 0.126 4.476 4.350 -0.000 0.000 0.323 19 E C -0.848 175.726 176.600 -0.043 0.000 1.133 19 E CA -0.353 56.006 56.400 -0.068 0.000 0.622 19 E CB 0.309 29.920 29.700 -0.149 0.000 1.163 19 E HN 0.582 nan 8.360 nan 0.000 0.510 20 K N -0.371 120.020 120.400 -0.015 0.000 1.497 20 K HA -0.173 4.147 4.320 -0.000 0.000 0.694 20 K C -1.192 175.408 176.600 -0.000 0.000 1.790 20 K CA 1.615 57.902 56.287 0.001 0.000 1.194 20 K CB -0.464 32.044 32.500 0.014 0.000 2.108 20 K HN 0.611 nan 8.250 nan 0.000 0.560 21 V N -1.814 118.103 119.914 0.006 0.000 5.184 21 V HA -0.011 4.109 4.120 -0.000 0.000 0.233 21 V C -0.030 176.042 176.094 -0.038 0.000 1.172 21 V CA -0.386 61.915 62.300 0.001 0.000 1.356 21 V CB -0.629 31.194 31.823 0.001 0.000 0.541 21 V HN 0.707 nan 8.190 nan 0.000 0.462 22 V N 2.267 122.162 119.914 -0.032 0.000 3.610 22 V HA 0.985 5.105 4.120 -0.000 0.000 0.285 22 V C 0.489 176.326 176.094 -0.429 0.000 1.012 22 V CA -0.117 62.083 62.300 -0.167 0.000 0.975 22 V CB 1.817 33.745 31.823 0.176 0.000 1.247 22 V HN 2.271 nan 8.190 nan 0.000 0.424 23 V N -0.661 118.586 119.914 -1.112 0.000 3.019 23 V HA 0.564 4.684 4.120 -0.000 0.000 0.248 23 V C -1.087 174.520 176.094 -0.812 0.000 1.660 23 V CA -0.377 61.463 62.300 -0.767 0.000 0.874 23 V CB -0.536 31.041 31.823 -0.410 0.000 1.161 23 V HN 1.454 nan 8.190 nan 0.000 0.491 24 H N 4.832 123.876 119.070 -0.044 0.000 4.158 24 H HA 1.030 5.586 4.556 -0.000 0.000 0.401 24 H C -0.232 175.086 175.328 -0.016 0.000 1.523 24 H CA -0.649 55.376 56.048 -0.037 0.000 1.010 24 H CB 0.572 30.316 29.762 -0.030 0.000 1.283 24 H HN 0.730 nan 8.280 nan 0.000 0.771 25 M N -1.011 118.696 119.600 0.179 0.000 3.256 25 M HA 0.464 4.944 4.480 -0.000 0.000 0.259 25 M C -1.491 174.843 176.300 0.057 0.000 0.846 25 M CA -0.107 55.246 55.300 0.088 0.000 0.822 25 M CB 1.536 34.174 32.600 0.063 0.000 1.553 25 M HN 1.093 nan 8.290 nan 0.000 0.576 26 G N 1.538 110.362 108.800 0.042 0.000 2.139 26 G HA2 0.600 4.560 3.960 -0.000 0.000 0.315 26 G HA3 0.600 4.560 3.960 -0.000 0.000 0.315 26 G C -1.963 172.962 174.900 0.040 0.000 1.599 26 G CA -0.568 44.553 45.100 0.034 0.000 0.960 26 G HN 0.563 nan 8.290 nan 0.000 0.615 27 I N 1.419 122.020 120.570 0.052 0.000 2.569 27 I HA 0.410 4.580 4.170 -0.000 0.000 0.296 27 I C 1.395 177.565 176.117 0.088 0.000 1.028 27 I CA -1.034 60.300 61.300 0.057 0.000 1.082 27 I CB 2.359 40.386 38.000 0.044 0.000 1.264 27 I HN 0.646 nan 8.210 nan 0.000 0.429 28 G N 5.848 114.696 108.800 0.081 0.000 3.231 28 G HA2 -0.141 3.818 3.960 -0.000 0.000 0.213 28 G HA3 -0.141 3.818 3.960 -0.000 0.000 0.213 28 G C 0.847 175.792 174.900 0.075 0.000 1.058 28 G CA 0.263 45.430 45.100 0.112 0.000 1.643 28 G HN 0.945 nan 8.290 nan 0.000 0.548 36 N N -0.213 118.503 118.700 0.026 0.000 2.664 36 N HA -0.222 4.518 4.740 -0.000 0.000 0.174 36 N C 1.649 177.173 175.510 0.023 0.000 1.639 36 N CA 2.120 55.183 53.050 0.022 0.000 2.889 36 N CB -1.687 36.812 38.487 0.021 0.000 1.294 36 N HN 1.590 nan 8.380 nan 0.000 0.929 37 A N 1.155 123.991 122.820 0.026 0.000 2.038 37 A HA -0.276 4.044 4.320 -0.000 0.000 0.224 37 A C 1.888 179.487 177.584 0.025 0.000 1.190 37 A CA 2.450 54.502 52.037 0.026 0.000 0.668 37 A CB -0.741 18.276 19.000 0.030 0.000 0.820 37 A HN 0.616 nan 8.150 nan 0.000 0.474 38 E N -1.347 118.868 120.200 0.024 0.000 2.418 38 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 38 E C 1.259 177.871 176.600 0.021 0.000 1.026 38 E CA 0.637 57.050 56.400 0.021 0.000 0.862 38 E CB -0.102 29.610 29.700 0.019 0.000 0.799 38 E HN 0.653 nan 8.360 nan 0.000 0.518 39 D N 0.519 120.932 120.400 0.021 0.000 2.224 39 D HA -0.065 4.575 4.640 -0.000 0.000 0.205 39 D C 1.573 177.889 176.300 0.026 0.000 0.965 39 D CA 0.612 54.625 54.000 0.022 0.000 0.852 39 D CB 0.123 40.935 40.800 0.020 0.000 0.947 39 D HN 0.167 nan 8.370 nan 0.000 0.494 40 I N -0.082 120.504 120.570 0.026 0.000 2.830 40 I HA -0.133 4.037 4.170 -0.000 0.000 0.263 40 I C 1.929 178.067 176.117 0.036 0.000 1.230 40 I CA 0.326 61.644 61.300 0.031 0.000 1.480 40 I CB -0.020 37.997 38.000 0.028 0.000 1.095 40 I HN 0.050 nan 8.210 nan 0.000 0.455 41 L N 0.429 121.668 121.223 0.028 0.000 2.095 41 L HA 0.041 4.381 4.340 -0.000 0.000 0.204 41 L C 2.758 179.649 176.870 0.034 0.000 1.080 41 L CA 1.254 56.105 54.840 0.019 0.000 0.759 41 L CB -1.130 40.931 42.059 0.005 0.000 0.914 41 L HN 0.266 nan 8.230 nan 0.000 0.439 42 G N -0.094 108.728 108.800 0.037 0.000 2.440 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 42 G C 1.423 176.367 174.900 0.074 0.000 1.154 42 G CA 0.560 45.688 45.100 0.048 0.000 0.767 42 G HN 0.398 nan 8.290 nan 0.000 0.552 43 E N -0.083 120.157 120.200 0.068 0.000 2.274 43 E HA 0.018 4.368 4.350 -0.000 0.000 0.194 43 E C 2.313 178.977 176.600 0.106 0.000 0.996 43 E CA 0.289 56.730 56.400 0.069 0.000 0.840 43 E CB -0.033 29.695 29.700 0.047 0.000 0.772 43 E HN 0.536 nan 8.360 nan 0.000 0.491 44 I N 0.722 121.392 120.570 0.167 0.000 3.251 44 I HA -0.080 4.090 4.170 -0.000 0.000 0.277 44 I C 1.608 178.140 176.117 0.691 0.000 1.268 44 I CA 0.688 62.168 61.300 0.301 0.000 1.449 44 I CB -0.134 38.048 38.000 0.304 0.000 1.083 44 I HN 0.152 nan 8.210 nan 0.000 0.464 45 T N -2.993 111.915 114.554 0.589 0.000 2.527 45 T HA 0.530 4.880 4.350 -0.000 0.000 0.181 45 T C 0.381 175.256 174.700 0.293 0.000 0.817 45 T CA 0.239 62.819 62.100 0.800 0.000 1.287 45 T CB 1.049 70.190 68.868 0.455 0.000 2.208 45 T HN -0.001 nan 8.240 nan 0.000 0.409 46 G N 0.937 109.855 108.800 0.195 0.000 3.705 46 G HA2 0.426 4.386 3.960 -0.000 0.000 0.237 46 G HA3 0.426 4.386 3.960 -0.000 0.000 0.237 46 G C -0.865 174.075 174.900 0.066 0.000 3.926 46 G CA -0.435 44.727 45.100 0.104 0.000 0.492 46 G HN 0.642 nan 8.290 nan 0.000 0.257 47 Q N 1.361 121.183 119.800 0.037 0.000 3.400 47 Q HA 0.104 4.444 4.340 -0.000 0.000 0.232 47 Q C 0.332 176.337 176.000 0.008 0.000 0.696 47 Q CA -0.873 54.942 55.803 0.019 0.000 0.961 47 Q CB 0.566 29.313 28.738 0.014 0.000 1.545 47 Q HN 0.423 nan 8.270 nan 0.000 0.371 48 M N 2.384 121.991 119.600 0.012 0.000 2.226 48 M HA 0.035 4.515 4.480 -0.000 0.000 0.352 48 M C -2.187 174.120 176.300 0.012 0.000 1.226 48 M CA -0.948 54.359 55.300 0.010 0.000 0.943 48 M CB -1.113 31.494 32.600 0.012 0.000 1.805 48 M HN 0.096 nan 8.290 nan 0.000 0.465 49 P HA 0.446 nan 4.420 nan 0.000 0.301 49 P C -1.057 176.249 177.300 0.011 0.000 1.348 49 P CA -0.494 62.620 63.100 0.024 0.000 0.826 49 P CB 1.019 32.751 31.700 0.054 0.000 0.945 50 V N 5.419 125.334 119.914 0.002 0.000 2.380 50 V HA 0.424 4.544 4.120 -0.000 0.000 0.272 50 V C 0.224 176.309 176.094 -0.016 0.000 1.011 50 V CA -0.341 61.955 62.300 -0.008 0.000 0.826 50 V CB 0.523 32.341 31.823 -0.009 0.000 1.040 50 V HN 0.488 nan 8.190 nan 0.000 0.441 51 R N 1.497 121.984 120.500 -0.021 0.000 2.837 51 R HA 0.757 5.097 4.340 -0.000 0.000 0.271 51 R C -0.289 175.992 176.300 -0.032 0.000 0.993 51 R CA -0.748 55.335 56.100 -0.028 0.000 0.931 51 R CB 2.361 32.640 30.300 -0.034 0.000 1.206 51 R HN 0.597 nan 8.270 nan 0.000 0.474 52 T N -1.053 113.482 114.554 -0.032 0.000 2.801 52 T HA 0.303 4.653 4.350 -0.000 0.000 0.306 52 T C 0.139 174.824 174.700 -0.024 0.000 1.020 52 T CA -0.900 61.180 62.100 -0.034 0.000 0.948 52 T CB 0.930 69.777 68.868 -0.035 0.000 0.962 52 T HN 0.549 nan 8.240 nan 0.000 0.465 53 K N 3.131 123.522 120.400 -0.016 0.000 2.545 53 K HA 0.594 4.914 4.320 -0.000 0.000 0.269 53 K C 0.295 176.897 176.600 0.003 0.000 1.071 53 K CA 0.134 56.418 56.287 -0.005 0.000 0.919 53 K CB 0.018 32.523 32.500 0.008 0.000 1.169 53 K HN 0.952 nan 8.250 nan 0.000 0.493 54 A N -0.709 122.118 122.820 0.011 0.000 4.628 54 A HA 0.403 4.723 4.320 -0.000 0.000 0.224 54 A C -1.301 176.292 177.584 0.015 0.000 0.942 54 A CA -0.061 51.985 52.037 0.016 0.000 0.596 54 A CB 0.023 19.026 19.000 0.006 0.000 1.882 54 A HN 0.759 nan 8.150 nan 0.000 0.941 55 K N -2.206 118.200 120.400 0.010 0.000 10.459 55 K HA -0.005 4.315 4.320 -0.000 0.000 1.168 55 K C -1.423 175.181 176.600 0.007 0.000 1.089 55 K CA 0.138 56.428 56.287 0.006 0.000 0.747 55 K CB -0.421 32.082 32.500 0.005 0.000 1.405 55 K HN 0.956 nan 8.250 nan 0.000 0.463 56 R N 0.717 121.217 120.500 -0.000 0.000 3.101 56 R HA 0.329 4.669 4.340 -0.000 0.000 0.242 56 R C -1.132 175.159 176.300 -0.016 0.000 1.831 56 R CA -0.350 55.748 56.100 -0.004 0.000 1.321 56 R CB 1.622 31.920 30.300 -0.004 0.000 1.512 56 R HN 0.656 nan 8.270 nan 0.000 0.568 57 T N -1.158 113.382 114.554 -0.023 0.000 2.606 57 T HA 0.291 4.641 4.350 -0.000 0.000 0.280 57 T C -0.377 174.275 174.700 -0.079 0.000 1.074 57 T CA -0.393 61.680 62.100 -0.045 0.000 1.140 57 T CB 1.569 70.413 68.868 -0.039 0.000 1.631 57 T HN 0.049 nan 8.240 nan 0.000 0.464 58 V N 1.078 120.923 119.914 -0.116 0.000 2.947 58 V HA 0.373 4.493 4.120 -0.000 0.000 0.381 58 V C 1.296 177.270 176.094 -0.199 0.000 1.376 58 V CA -0.009 62.156 62.300 -0.226 0.000 1.292 58 V CB 0.601 32.238 31.823 -0.309 0.000 1.295 58 V HN 1.062 nan 8.190 nan 0.000 0.617 59 G N 0.342 109.089 108.800 -0.089 0.000 3.026 59 G HA2 0.146 4.106 3.960 -0.000 0.000 0.208 59 G HA3 0.146 4.106 3.960 -0.000 0.000 0.208 59 G C 0.646 175.557 174.900 0.017 0.000 1.169 59 G CA 0.781 45.858 45.100 -0.039 0.000 0.788 59 G HN 0.634 nan 8.290 nan 0.000 0.533 60 E N -2.767 117.461 120.200 0.047 0.000 1.728 60 E HA 0.059 4.409 4.350 -0.000 0.000 0.184 60 E C -0.051 176.866 176.600 0.528 0.000 0.835 60 E CA -0.502 56.041 56.400 0.238 0.000 1.178 60 E CB 0.156 29.940 29.700 0.140 0.000 3.283 60 E HN 0.136 nan 8.360 nan 0.000 0.662 61 F N 0.653 120.597 119.950 -0.009 0.000 2.666 61 F HA -0.128 4.399 4.527 -0.000 0.000 0.292 61 F C 0.466 176.259 175.800 -0.012 0.000 0.785 61 F CA 0.557 58.548 58.000 -0.014 0.000 1.622 61 F CB -1.453 37.533 39.000 -0.024 0.000 1.818 61 F HN 0.088 nan 8.300 nan 0.000 0.426 62 D N 0.557 121.016 120.400 0.099 0.000 2.501 62 D HA 0.236 4.876 4.640 -0.000 0.000 0.226 62 D C 1.700 178.027 176.300 0.046 0.000 1.198 62 D CA 0.149 54.196 54.000 0.077 0.000 0.830 62 D CB -0.014 40.826 40.800 0.067 0.000 1.014 62 D HN 0.505 nan 8.370 nan 0.000 0.496 63 I N 0.677 121.263 120.570 0.027 0.000 2.151 63 I HA -0.203 3.967 4.170 -0.000 0.000 0.243 63 I C 0.259 176.392 176.117 0.027 0.000 1.080 63 I CA 0.724 62.030 61.300 0.011 0.000 1.339 63 I CB 0.005 38.002 38.000 -0.005 0.000 1.039 63 I HN -0.062 nan 8.210 nan 0.000 0.409 64 R N 2.527 123.054 120.500 0.046 0.000 3.563 64 R HA -0.160 4.180 4.340 -0.000 0.000 0.297 64 R C 0.253 176.579 176.300 0.043 0.000 0.645 64 R CA 0.223 56.356 56.100 0.055 0.000 1.048 64 R CB -0.447 29.909 30.300 0.093 0.000 0.914 64 R HN 0.252 nan 8.270 nan 0.000 0.358 65 E N 2.457 122.673 120.200 0.027 0.000 2.280 65 E HA 0.136 4.486 4.350 -0.000 0.000 0.279 65 E C 0.107 176.714 176.600 0.012 0.000 1.325 65 E CA -0.263 56.147 56.400 0.017 0.000 1.486 65 E CB 0.346 30.051 29.700 0.008 0.000 1.466 65 E HN 0.835 nan 8.360 nan 0.000 0.473 66 G N 2.623 111.432 108.800 0.015 0.000 4.047 66 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.230 66 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.230 66 G C -0.887 174.010 174.900 -0.005 0.000 3.044 66 G CA -0.699 44.403 45.100 0.003 0.000 0.881 66 G HN 0.190 nan 8.290 nan 0.000 0.377 67 D N 0.627 121.023 120.400 -0.006 0.000 2.374 67 D HA 0.633 5.273 4.640 -0.000 0.000 0.239 67 D C -2.603 173.638 176.300 -0.098 0.000 0.991 67 D CA -1.752 52.218 54.000 -0.051 0.000 0.960 67 D CB 2.436 43.250 40.800 0.022 0.000 1.284 67 D HN 0.044 nan 8.370 nan 0.000 0.512 68 P HA 0.437 nan 4.420 nan 0.000 0.238 68 P C 0.021 177.214 177.300 -0.178 0.000 1.758 68 P CA -0.151 62.849 63.100 -0.167 0.000 1.142 68 P CB 0.462 32.061 31.700 -0.169 0.000 1.722 69 I N 0.363 120.892 120.570 -0.068 0.000 4.471 69 I HA 0.191 4.361 4.170 -0.000 0.000 0.326 69 I C 1.250 177.375 176.117 0.014 0.000 1.300 69 I CA 0.002 61.308 61.300 0.011 0.000 1.237 69 I CB 0.384 38.448 38.000 0.106 0.000 1.195 69 I HN 0.247 nan 8.210 nan 0.000 0.427 70 G N 2.493 111.290 108.800 -0.005 0.000 2.335 70 G HA2 0.428 4.388 3.960 -0.000 0.000 0.268 70 G HA3 0.428 4.388 3.960 -0.000 0.000 0.268 70 G C -0.170 174.724 174.900 -0.010 0.000 1.228 70 G CA 0.049 45.142 45.100 -0.012 0.000 0.968 70 G HN 0.271 nan 8.290 nan 0.000 0.459 71 A N 3.748 126.571 122.820 0.005 0.000 2.318 71 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 71 A C -0.174 177.443 177.584 0.054 0.000 1.170 71 A CA -0.783 51.270 52.037 0.026 0.000 0.810 71 A CB 1.321 20.344 19.000 0.039 0.000 1.198 71 A HN 0.495 nan 8.150 nan 0.000 0.484 72 K N 2.740 123.187 120.400 0.079 0.000 2.729 72 K HA 0.224 4.544 4.320 -0.000 0.000 0.269 72 K C -1.393 175.338 176.600 0.218 0.000 1.065 72 K CA -0.416 56.000 56.287 0.215 0.000 1.000 72 K CB 1.279 33.757 32.500 -0.036 0.000 1.283 72 K HN 0.312 nan 8.250 nan 0.000 0.491 73 V N 3.555 123.557 119.914 0.147 0.000 2.162 73 V HA 0.027 4.147 4.120 -0.000 0.000 0.255 73 V C 0.608 176.663 176.094 -0.064 0.000 1.304 73 V CA -0.311 61.980 62.300 -0.016 0.000 1.198 73 V CB -0.377 31.370 31.823 -0.126 0.000 1.333 73 V HN 0.789 nan 8.190 nan 0.000 0.493 74 T N 2.544 117.115 114.554 0.028 0.000 2.923 74 T HA 0.207 4.557 4.350 -0.000 0.000 0.320 74 T C -0.331 174.339 174.700 -0.051 0.000 1.074 74 T CA 0.129 62.237 62.100 0.012 0.000 1.131 74 T CB 0.412 69.300 68.868 0.034 0.000 1.058 74 T HN 0.382 nan 8.240 nan 0.000 0.535 75 L N 2.086 123.278 121.223 -0.052 0.000 2.722 75 L HA 0.283 4.623 4.340 -0.000 0.000 0.244 75 L C 0.085 176.946 176.870 -0.015 0.000 1.023 75 L CA -0.878 53.935 54.840 -0.046 0.000 0.988 75 L CB 0.945 42.928 42.059 -0.127 0.000 1.245 75 L HN 0.750 nan 8.230 nan 0.000 0.508 76 R N -0.256 120.248 120.500 0.006 0.000 2.608 76 R HA 0.651 4.991 4.340 -0.000 0.000 0.255 76 R C -0.510 175.802 176.300 0.020 0.000 1.086 76 R CA -1.128 54.978 56.100 0.010 0.000 1.125 76 R CB 0.448 30.753 30.300 0.008 0.000 1.193 76 R HN 0.372 nan 8.270 nan 0.000 0.553 77 D N 0.733 121.141 120.400 0.014 0.000 2.423 77 D HA -0.281 4.359 4.640 -0.000 0.000 0.091 77 D C 0.584 176.901 176.300 0.028 0.000 1.044 77 D CA 0.968 54.977 54.000 0.015 0.000 0.338 77 D CB -0.103 40.702 40.800 0.008 0.000 0.732 77 D HN 0.797 nan 8.370 nan 0.000 0.358 78 E N -1.451 118.763 120.200 0.022 0.000 3.995 78 E HA -0.361 3.989 4.350 -0.000 0.000 0.245 78 E C 1.822 178.449 176.600 0.044 0.000 1.300 78 E CA 2.500 58.915 56.400 0.025 0.000 2.077 78 E CB -0.943 28.770 29.700 0.022 0.000 1.830 78 E HN 0.607 nan 8.360 nan 0.000 0.271 79 M N -0.078 119.564 119.600 0.070 0.000 2.126 79 M HA -0.140 4.340 4.480 -0.000 0.000 0.259 79 M C 2.490 178.919 176.300 0.216 0.000 1.073 79 M CA 2.099 57.482 55.300 0.137 0.000 1.103 79 M CB -1.527 31.167 32.600 0.157 0.000 1.284 79 M HN 0.393 nan 8.290 nan 0.000 0.420 80 A N 0.194 123.120 122.820 0.178 0.000 1.985 80 A HA -0.263 4.057 4.320 -0.000 0.000 0.223 80 A C 1.974 179.653 177.584 0.159 0.000 1.189 80 A CA 2.303 54.444 52.037 0.173 0.000 0.658 80 A CB -0.982 18.057 19.000 0.064 0.000 0.820 80 A HN 0.686 nan 8.150 nan 0.000 0.464 81 E N -0.691 119.561 120.200 0.087 0.000 2.023 81 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 81 E C 1.957 178.566 176.600 0.015 0.000 1.003 81 E CA 1.591 58.015 56.400 0.039 0.000 0.809 81 E CB -0.307 29.401 29.700 0.014 0.000 0.755 81 E HN 0.743 nan 8.360 nan 0.000 0.449 82 E N 0.083 120.268 120.200 -0.023 0.000 2.171 82 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 82 E C 1.682 178.151 176.600 -0.218 0.000 0.997 82 E CA 1.151 57.461 56.400 -0.150 0.000 0.810 82 E CB -0.200 29.352 29.700 -0.245 0.000 0.738 82 E HN 0.255 nan 8.360 nan 0.000 0.467 83 F N -0.296 119.640 119.950 -0.024 0.000 2.147 83 F HA 0.047 4.574 4.527 -0.000 0.000 0.291 83 F C 1.957 177.739 175.800 -0.031 0.000 1.093 83 F CA 0.407 58.390 58.000 -0.027 0.000 1.263 83 F CB -0.330 38.651 39.000 -0.031 0.000 1.036 83 F HN -0.090 nan 8.300 nan 0.000 0.481 84 L N 0.263 121.582 121.223 0.159 0.000 2.123 84 L HA -0.341 3.999 4.340 -0.000 0.000 0.217 84 L C 2.320 179.206 176.870 0.027 0.000 1.081 84 L CA 1.768 56.646 54.840 0.063 0.000 0.772 84 L CB -1.122 40.957 42.059 0.034 0.000 0.890 84 L HN 0.347 nan 8.230 nan 0.000 0.437 85 Q N -0.766 119.041 119.800 0.011 0.000 1.858 85 Q HA -0.120 4.220 4.340 -0.000 0.000 0.224 85 Q C 1.765 177.749 176.000 -0.025 0.000 0.980 85 Q CA 1.777 57.568 55.803 -0.021 0.000 0.868 85 Q CB -1.042 27.669 28.738 -0.045 0.000 0.920 85 Q HN 0.175 nan 8.270 nan 0.000 0.427 86 T N 0.133 114.655 114.554 -0.055 0.000 3.139 86 T HA 0.072 4.422 4.350 -0.000 0.000 0.267 86 T C 1.213 175.907 174.700 -0.009 0.000 1.164 86 T CA 0.947 63.014 62.100 -0.054 0.000 1.075 86 T CB -0.149 68.652 68.868 -0.112 0.000 0.904 86 T HN 0.486 nan 8.240 nan 0.000 0.540 87 A N -0.092 122.745 122.820 0.028 0.000 2.456 87 A HA 0.489 4.809 4.320 -0.000 0.000 0.237 87 A C 1.648 179.245 177.584 0.022 0.000 1.217 87 A CA -0.332 51.741 52.037 0.059 0.000 0.962 87 A CB -0.050 19.040 19.000 0.150 0.000 1.079 87 A HN 0.475 nan 8.150 nan 0.000 0.536 88 L N 0.371 121.594 121.223 0.001 0.000 2.509 88 L HA 0.113 4.453 4.340 -0.000 0.000 0.222 88 L C -0.679 176.169 176.870 -0.037 0.000 1.123 88 L CA 0.526 55.349 54.840 -0.028 0.000 0.856 88 L CB -0.014 42.025 42.059 -0.034 0.000 0.985 88 L HN 0.254 nan 8.230 nan 0.000 0.456 89 P HA -0.081 nan 4.420 nan 0.000 0.220 89 P C 1.673 178.960 177.300 -0.022 0.000 1.154 89 P CA 0.894 63.979 63.100 -0.024 0.000 0.830 89 P CB 0.222 31.912 31.700 -0.018 0.000 0.803 90 L N -0.723 120.492 121.223 -0.014 0.000 2.599 90 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 90 L C 1.030 177.892 176.870 -0.013 0.000 1.141 90 L CA -0.237 54.598 54.840 -0.008 0.000 0.877 90 L CB -0.367 41.694 42.059 0.002 0.000 1.009 90 L HN -0.102 nan 8.230 nan 0.000 0.447 91 A N 0.372 123.173 122.820 -0.031 0.000 2.260 91 A HA 0.490 4.810 4.320 -0.000 0.000 0.308 91 A C -0.520 177.026 177.584 -0.063 0.000 1.254 91 A CA -0.331 51.678 52.037 -0.048 0.000 0.874 91 A CB 0.240 19.189 19.000 -0.085 0.000 1.153 91 A HN 0.163 nan 8.150 nan 0.000 0.527 92 E N 2.409 122.587 120.200 -0.038 0.000 2.149 92 E HA 0.489 4.839 4.350 -0.000 0.000 0.255 92 E C -0.137 176.453 176.600 -0.017 0.000 0.888 92 E CA -0.385 55.997 56.400 -0.029 0.000 0.742 92 E CB 1.000 30.695 29.700 -0.009 0.000 1.164 92 E HN 0.607 nan 8.360 nan 0.000 0.422 93 L N -0.416 120.784 121.223 -0.038 0.000 2.624 93 L HA 0.810 5.150 4.340 -0.000 0.000 0.165 93 L C -0.334 176.541 176.870 0.008 0.000 1.554 93 L CA -0.156 54.690 54.840 0.010 0.000 1.041 93 L CB -0.654 41.444 42.059 0.065 0.000 1.806 93 L HN 0.348 nan 8.230 nan 0.000 0.491 94 A N -0.061 122.771 122.820 0.019 0.000 2.482 94 A HA 0.358 4.678 4.320 -0.000 0.000 0.283 94 A C 0.274 177.867 177.584 0.016 0.000 1.411 94 A CA 0.851 52.943 52.037 0.091 0.000 0.725 94 A CB -2.428 16.582 19.000 0.017 0.000 1.140 94 A HN 1.284 nan 8.150 nan 0.000 0.375 95 T N -1.093 113.497 114.554 0.060 0.000 2.678 95 T HA 0.656 5.006 4.350 -0.000 0.000 0.298 95 T C 1.183 175.839 174.700 -0.074 0.000 1.875 95 T CA 0.401 62.300 62.100 -0.334 0.000 0.981 95 T CB 0.161 68.936 68.868 -0.155 0.000 1.953 95 T HN 2.308 nan 8.240 nan 0.000 0.510 96 S N 1.042 116.643 115.700 -0.165 0.000 4.103 96 S HA -0.478 3.992 4.470 -0.000 0.000 0.537 96 S C 1.401 176.183 174.600 0.303 0.000 1.117 96 S CA 2.803 61.035 58.200 0.054 0.000 3.527 96 S CB -1.882 61.356 63.200 0.063 0.000 2.164 96 S HN 0.994 nan 8.310 nan 0.000 0.459 97 Q N 1.709 121.686 119.800 0.296 0.000 2.629 97 Q HA -0.070 4.270 4.340 -0.000 0.000 0.209 97 Q C -0.236 176.011 176.000 0.413 0.000 0.907 97 Q CA 1.175 57.017 55.803 0.066 0.000 1.022 97 Q CB -1.241 27.234 28.738 -0.438 0.000 1.022 97 Q HN 0.720 nan 8.270 nan 0.000 0.635 98 F N 0.800 120.925 119.950 0.291 0.000 2.313 98 F HA 0.206 4.733 4.527 -0.000 0.000 0.369 98 F C 0.374 176.552 175.800 0.630 0.000 1.109 98 F CA -1.371 57.132 58.000 0.839 0.000 1.132 98 F CB 0.837 40.014 39.000 0.295 0.000 1.291 98 F HN -0.091 nan 8.300 nan 0.000 0.496 99 D N 2.703 123.248 120.400 0.243 0.000 2.294 99 D HA 0.111 4.751 4.640 -0.000 0.000 0.250 99 D C 0.499 176.618 176.300 -0.301 0.000 1.058 99 D CA -0.277 53.624 54.000 -0.166 0.000 0.950 99 D CB 1.230 41.871 40.800 -0.266 0.000 1.158 99 D HN 0.451 nan 8.370 nan 0.000 0.453 100 D N -0.186 120.140 120.400 -0.122 0.000 2.248 100 D HA -0.185 4.455 4.640 -0.000 0.000 0.245 100 D C 0.694 176.908 176.300 -0.144 0.000 1.217 100 D CA 1.789 55.742 54.000 -0.077 0.000 1.039 100 D CB -1.080 39.691 40.800 -0.048 0.000 1.615 100 D HN 0.522 nan 8.370 nan 0.000 0.568 101 T N -0.955 113.522 114.554 -0.128 0.000 2.473 101 T HA 0.009 4.359 4.350 -0.000 0.000 0.215 101 T C 0.991 175.625 174.700 -0.110 0.000 1.059 101 T CA 0.244 62.281 62.100 -0.105 0.000 3.938 101 T CB -2.012 66.793 68.868 -0.105 0.000 0.550 101 T HN 0.642 nan 8.240 nan 0.000 0.198 102 G N 2.259 111.022 108.800 -0.061 0.000 2.167 102 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.233 102 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.233 102 G C -0.079 174.732 174.900 -0.148 0.000 0.493 102 G CA 0.176 45.281 45.100 0.009 0.000 1.034 102 G HN 1.047 nan 8.290 nan 0.000 0.410 103 N N -0.531 117.614 118.700 -0.924 0.000 4.173 103 N HA 0.556 5.296 4.740 -0.000 0.000 0.218 103 N C -0.939 173.634 175.510 -1.562 0.000 1.312 103 N CA -0.469 52.162 53.050 -0.698 0.000 0.834 103 N CB 0.640 38.985 38.487 -0.237 0.000 1.467 103 N HN 0.331 nan 8.380 nan 0.000 0.468 104 F N -0.618 119.296 119.950 -0.061 0.000 2.769 104 F HA 0.596 5.123 4.527 -0.000 0.000 0.313 104 F C -0.805 174.918 175.800 -0.129 0.000 1.146 104 F CA -0.634 57.281 58.000 -0.141 0.000 0.934 104 F CB 1.591 40.471 39.000 -0.200 0.000 1.283 104 F HN 0.272 nan 8.300 nan 0.000 0.443 105 S N 1.163 116.771 115.700 -0.152 0.000 2.619 105 S HA 0.819 5.289 4.470 -0.000 0.000 0.280 105 S C -1.279 173.128 174.600 -0.323 0.000 1.150 105 S CA -0.554 57.588 58.200 -0.096 0.000 0.978 105 S CB 1.259 64.439 63.200 -0.034 0.000 1.041 105 S HN 0.442 nan 8.310 nan 0.000 0.485 106 F N 1.149 121.145 119.950 0.076 0.000 2.908 106 F HA 0.803 5.330 4.527 -0.000 0.000 0.355 106 F C 1.498 177.329 175.800 0.052 0.000 1.367 106 F CA -0.029 58.012 58.000 0.069 0.000 1.086 106 F CB -0.514 38.523 39.000 0.062 0.000 1.702 106 F HN 0.815 nan 8.300 nan 0.000 0.463 129 D N 1.253 121.700 120.400 0.077 0.000 3.436 129 D HA 0.151 4.791 4.640 -0.000 0.000 0.124 129 D C -1.176 175.179 176.300 0.092 0.000 0.814 129 D CA 0.424 54.484 54.000 0.101 0.000 1.972 129 D CB -0.199 40.670 40.800 0.116 0.000 1.348 129 D HN 0.173 nan 8.370 nan 0.000 0.892 130 V N 0.563 120.540 119.914 0.105 0.000 3.036 130 V HA 0.979 5.099 4.120 -0.000 0.000 0.288 130 V C -0.489 175.676 176.094 0.118 0.000 1.407 130 V CA 0.086 62.421 62.300 0.058 0.000 0.983 130 V CB 1.493 33.331 31.823 0.024 0.000 1.128 130 V HN 1.046 nan 8.190 nan 0.000 0.439 131 T N 0.356 114.968 114.554 0.097 0.000 2.864 131 T HA 0.888 5.238 4.350 -0.000 0.000 0.299 131 T C -1.178 173.580 174.700 0.097 0.000 1.166 131 T CA -0.509 61.664 62.100 0.121 0.000 1.007 131 T CB 1.801 70.731 68.868 0.104 0.000 1.219 131 T HN 2.184 nan 8.240 nan 0.000 0.506 132 V N 1.255 121.243 119.914 0.122 0.000 2.891 132 V HA 0.625 4.745 4.120 -0.000 0.000 0.304 132 V C -1.970 174.188 176.094 0.107 0.000 1.171 132 V CA -0.833 61.524 62.300 0.095 0.000 0.943 132 V CB 2.278 34.153 31.823 0.086 0.000 1.037 132 V HN 1.050 nan 8.190 nan 0.000 0.427 133 N N 5.005 123.737 118.700 0.055 0.000 2.405 133 N HA 0.650 5.390 4.740 -0.000 0.000 0.299 133 N C -0.149 175.341 175.510 -0.033 0.000 1.075 133 N CA -0.486 52.585 53.050 0.035 0.000 0.884 133 N CB 1.851 40.370 38.487 0.054 0.000 1.194 133 N HN 0.672 nan 8.380 nan 0.000 0.491 134 L N 0.297 121.498 121.223 -0.036 0.000 2.394 134 L HA 0.160 4.500 4.340 -0.000 0.000 0.229 134 L C 0.481 176.944 176.870 -0.679 0.000 1.225 134 L CA 0.021 54.759 54.840 -0.171 0.000 0.829 134 L CB 0.268 42.331 42.059 0.008 0.000 1.195 134 L HN 0.268 nan 8.230 nan 0.000 0.548 135 V N -0.224 119.268 119.914 -0.702 0.000 3.845 135 V HA 0.137 4.257 4.120 -0.000 0.000 0.603 135 V C -0.006 175.859 176.094 -0.383 0.000 1.846 135 V CA -0.531 61.282 62.300 -0.812 0.000 2.544 135 V CB 0.527 32.130 31.823 -0.367 0.000 1.176 135 V HN 0.633 nan 8.190 nan 0.000 0.653 136 R N 2.574 122.966 120.500 -0.181 0.000 2.973 136 R HA 0.068 4.408 4.340 -0.000 0.000 0.277 136 R C -0.938 175.465 176.300 0.173 0.000 1.000 136 R CA -0.308 55.866 56.100 0.123 0.000 1.175 136 R CB -0.032 30.442 30.300 0.290 0.000 1.113 136 R HN 0.172 nan 8.270 nan 0.000 0.495 137 P HA -0.030 nan 4.420 nan 0.000 0.223 137 P C 0.364 177.737 177.300 0.121 0.000 1.151 137 P CA 1.382 64.547 63.100 0.109 0.000 0.787 137 P CB 0.224 31.976 31.700 0.087 0.000 0.788 138 G N -2.083 106.820 108.800 0.171 0.000 3.591 138 G HA2 0.028 3.988 3.960 -0.000 0.000 0.282 138 G HA3 0.028 3.988 3.960 -0.000 0.000 0.282 138 G C 0.519 175.443 174.900 0.039 0.000 1.238 138 G CA -0.177 44.943 45.100 0.033 0.000 0.993 138 G HN 0.084 nan 8.290 nan 0.000 0.542 139 Y N 0.056 120.346 120.300 -0.018 0.000 2.190 139 Y HA 0.155 4.705 4.550 -0.000 0.000 0.290 139 Y C 2.821 178.705 175.900 -0.026 0.000 1.115 139 Y CA 0.973 59.064 58.100 -0.015 0.000 1.107 139 Y CB -0.237 38.221 38.460 -0.003 0.000 1.033 139 Y HN 0.125 nan 8.280 nan 0.000 0.502 140 R N 0.228 120.820 120.500 0.154 0.000 2.196 140 R HA -0.278 4.062 4.340 -0.000 0.000 0.234 140 R C 2.049 178.361 176.300 0.019 0.000 1.113 140 R CA 2.882 59.025 56.100 0.071 0.000 0.899 140 R CB -1.075 29.252 30.300 0.044 0.000 0.863 140 R HN 0.222 nan 8.270 nan 0.000 0.430 141 V N 0.936 120.845 119.914 -0.007 0.000 2.356 141 V HA -0.395 3.725 4.120 -0.000 0.000 0.267 141 V C 2.200 178.272 176.094 -0.036 0.000 1.133 141 V CA 2.185 64.465 62.300 -0.033 0.000 1.116 141 V CB -1.036 30.750 31.823 -0.063 0.000 0.735 141 V HN 0.679 nan 8.190 nan 0.000 0.455 142 A N -1.268 121.527 122.820 -0.041 0.000 2.277 142 A HA -0.155 4.165 4.320 -0.000 0.000 0.208 142 A C 2.077 179.646 177.584 -0.025 0.000 1.202 142 A CA 1.594 53.603 52.037 -0.047 0.000 0.762 142 A CB -0.404 18.552 19.000 -0.073 0.000 0.770 142 A HN 0.700 nan 8.150 nan 0.000 0.487 143 K N -0.962 119.430 120.400 -0.013 0.000 2.348 143 K HA 0.116 4.436 4.320 -0.000 0.000 0.194 143 K C 0.112 176.706 176.600 -0.010 0.000 1.052 143 K CA -0.241 56.043 56.287 -0.005 0.000 1.004 143 K CB 0.316 32.819 32.500 0.006 0.000 0.873 143 K HN 0.200 nan 8.250 nan 0.000 0.523 144 R N 1.943 122.434 120.500 -0.015 0.000 2.623 144 R HA -0.019 4.321 4.340 -0.000 0.000 0.271 144 R C 0.519 176.809 176.300 -0.016 0.000 1.043 144 R CA 0.288 56.379 56.100 -0.015 0.000 1.083 144 R CB 0.138 30.426 30.300 -0.019 0.000 0.974 144 R HN 0.062 nan 8.270 nan 0.000 0.436 145 D N 1.652 122.044 120.400 -0.013 0.000 2.269 145 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 145 D C 0.071 176.363 176.300 -0.015 0.000 0.963 145 D CA 1.318 55.310 54.000 -0.013 0.000 0.864 145 D CB 0.318 41.112 40.800 -0.011 0.000 0.936 145 D HN 0.317 nan 8.370 nan 0.000 0.505 146 K N -0.373 120.017 120.400 -0.015 0.000 2.393 146 K HA 0.574 4.894 4.320 -0.000 0.000 0.241 146 K C 0.139 176.726 176.600 -0.020 0.000 1.055 146 K CA -0.786 55.491 56.287 -0.016 0.000 0.951 146 K CB 1.201 33.693 32.500 -0.015 0.000 1.285 146 K HN -0.183 nan 8.250 nan 0.000 0.500 147 A N 1.413 124.221 122.820 -0.021 0.000 2.059 147 A HA -0.168 4.152 4.320 -0.000 0.000 0.264 147 A C 0.308 177.874 177.584 -0.031 0.000 1.278 147 A CA 1.113 53.135 52.037 -0.025 0.000 0.819 147 A CB -1.984 17.000 19.000 -0.026 0.000 1.051 147 A HN 0.567 nan 8.150 nan 0.000 0.344 148 S N 1.178 116.861 115.700 -0.029 0.000 3.829 148 S HA 0.234 4.704 4.470 -0.000 0.000 0.250 148 S C 0.407 174.982 174.600 -0.042 0.000 1.263 148 S CA -0.611 57.569 58.200 -0.034 0.000 0.955 148 S CB -0.003 63.179 63.200 -0.029 0.000 1.611 148 S HN 0.451 nan 8.310 nan 0.000 0.483 149 R N 2.819 123.289 120.500 -0.050 0.000 2.561 149 R HA -0.029 4.311 4.340 -0.000 0.000 0.347 149 R C 0.939 177.199 176.300 -0.066 0.000 0.916 149 R CA 0.460 56.524 56.100 -0.061 0.000 1.063 149 R CB -0.524 29.727 30.300 -0.081 0.000 0.916 149 R HN 0.886 nan 8.270 nan 0.000 0.410 150 S N 3.178 118.845 115.700 -0.055 0.000 3.283 150 S HA -0.084 4.386 4.470 -0.000 0.000 0.249 150 S C 0.846 175.402 174.600 -0.074 0.000 1.050 150 S CA -0.233 57.932 58.200 -0.058 0.000 1.226 150 S CB -1.247 61.926 63.200 -0.044 0.000 1.061 150 S HN 0.619 nan 8.310 nan 0.000 0.488 151 I N 0.249 120.762 120.570 -0.096 0.000 4.719 151 I HA -0.167 4.003 4.170 -0.000 0.000 0.126 151 I C -1.867 174.197 176.117 -0.089 0.000 1.154 151 I CA -0.338 60.886 61.300 -0.127 0.000 2.669 151 I CB -1.214 36.676 38.000 -0.183 0.000 1.842 151 I HN 0.323 nan 8.210 nan 0.000 0.327 152 P HA -0.011 nan 4.420 nan 0.000 0.269 152 P C 0.892 178.221 177.300 0.048 0.000 1.217 152 P CA 0.148 63.268 63.100 0.034 0.000 0.783 152 P CB 0.388 32.179 31.700 0.152 0.000 0.898 153 T N -3.052 111.529 114.554 0.044 0.000 3.122 153 T HA 0.170 4.520 4.350 -0.000 0.000 0.250 153 T C 1.100 175.817 174.700 0.029 0.000 1.067 153 T CA 0.184 62.295 62.100 0.019 0.000 0.966 153 T CB -0.234 68.635 68.868 0.001 0.000 1.002 153 T HN 0.305 nan 8.240 nan 0.000 0.542 154 K N -0.324 120.103 120.400 0.046 0.000 2.354 154 K HA 0.179 4.499 4.320 -0.000 0.000 0.194 154 K C 1.272 177.801 176.600 -0.119 0.000 1.045 154 K CA 0.243 56.502 56.287 -0.047 0.000 1.026 154 K CB 0.230 32.664 32.500 -0.110 0.000 0.866 154 K HN 0.459 nan 8.250 nan 0.000 0.530 155 H N -0.272 118.803 119.070 0.009 0.000 2.451 155 H HA 0.090 4.646 4.556 -0.000 0.000 0.294 155 H C 1.054 176.418 175.328 0.060 0.000 1.028 155 H CA 0.420 56.484 56.048 0.028 0.000 1.349 155 H CB 0.348 30.118 29.762 0.012 0.000 1.444 155 H HN -0.063 nan 8.280 nan 0.000 0.538 156 R N 0.000 120.582 120.500 0.136 0.000 2.786 156 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 156 R CA 0.000 56.164 56.100 0.107 0.000 0.921 156 R CB 0.000 30.185 30.300 -0.192 0.000 0.687 156 R HN 0.000 nan 8.270 nan 0.000 0.535