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 3ir3_1_B DATA FIRST_RESID 34 DATA SEQUENCE MHIKVGDRAE LRRAFTQTDV ATFSELTGDV NPLHXXXXXX XXXXXXNTIV DATA SEQUENCE HGVLINGLIS ALLGTKMPGP GCVFLSQEIS FPAPLYIGEV VLASAEVKKL DATA SEQUENCE KRFIAIIAVS CSVIESKKTV MEGWVKVMVP EASK 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 34 M HA 0.000 nan 4.480 nan 0.000 0.227 34 M C 0.000 176.218 176.300 -0.137 0.000 1.140 34 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 34 M CB 0.000 32.611 32.600 0.018 0.000 1.302 35 H N 4.750 123.821 119.070 0.002 0.000 2.481 35 H HA 0.734 5.290 4.556 0.001 0.000 0.333 35 H C -1.184 174.142 175.328 -0.004 0.000 1.066 35 H CA -0.569 55.476 56.048 -0.005 0.000 1.209 35 H CB 2.142 31.903 29.762 -0.003 0.000 1.445 35 H HN 0.691 nan 8.280 nan 0.000 0.488 36 I N 2.305 122.921 120.570 0.078 0.000 2.743 36 I HA 0.264 4.435 4.170 0.001 0.000 0.292 36 I C -1.465 174.663 176.117 0.018 0.000 1.343 36 I CA -0.542 60.783 61.300 0.042 0.000 1.038 36 I CB 1.823 39.837 38.000 0.022 0.000 1.311 36 I HN 0.544 nan 8.210 nan 0.000 0.426 37 K N 4.340 124.749 120.400 0.015 0.000 2.533 37 K HA 0.621 4.941 4.320 0.001 0.000 0.272 37 K C -1.351 175.247 176.600 -0.003 0.000 0.985 37 K CA -0.799 55.489 56.287 0.001 0.000 0.876 37 K CB 1.380 33.882 32.500 0.004 0.000 1.452 37 K HN 0.377 nan 8.250 nan 0.000 0.439 38 V N 1.616 121.524 119.914 -0.011 0.000 2.557 38 V HA 0.403 4.524 4.120 0.001 0.000 0.301 38 V C 1.798 177.887 176.094 -0.009 0.000 1.026 38 V CA 1.957 64.249 62.300 -0.014 0.000 1.137 38 V CB -0.119 31.692 31.823 -0.020 0.000 0.917 38 V HN 1.538 nan 8.190 nan 0.000 0.484 39 G N 3.832 112.628 108.800 -0.007 0.000 2.195 39 G HA2 -0.175 3.786 3.960 0.001 0.000 0.224 39 G HA3 -0.175 3.786 3.960 0.001 0.000 0.224 39 G C -0.069 174.832 174.900 0.001 0.000 0.990 39 G CA -0.073 45.025 45.100 -0.004 0.000 0.639 39 G HN 0.661 nan 8.290 nan 0.000 0.514 40 D N 1.237 121.639 120.400 0.004 0.000 2.423 40 D HA 0.544 5.185 4.640 0.001 0.000 0.238 40 D C 1.105 177.411 176.300 0.010 0.000 1.142 40 D CA 0.609 54.614 54.000 0.008 0.000 0.884 40 D CB 0.608 41.416 40.800 0.014 0.000 1.199 40 D HN 0.880 nan 8.370 nan 0.000 0.438 41 R N -0.189 120.317 120.500 0.011 0.000 2.781 41 R HA 0.904 5.244 4.340 0.001 0.000 0.269 41 R C -1.547 174.763 176.300 0.016 0.000 1.025 41 R CA -1.223 54.885 56.100 0.014 0.000 0.914 41 R CB 1.459 31.766 30.300 0.012 0.000 1.236 41 R HN 0.371 nan 8.270 nan 0.000 0.465 42 A N 0.501 123.332 122.820 0.019 0.000 2.599 42 A HA 0.665 4.986 4.320 0.001 0.000 0.290 42 A C -1.658 175.938 177.584 0.020 0.000 1.101 42 A CA -0.873 51.176 52.037 0.019 0.000 0.674 42 A CB 1.907 20.922 19.000 0.024 0.000 1.277 42 A HN 0.838 nan 8.150 nan 0.000 0.419 43 E N -0.873 119.337 120.200 0.018 0.000 2.449 43 E HA 0.684 5.034 4.350 0.001 0.000 0.278 43 E C -1.550 175.058 176.600 0.013 0.000 0.992 43 E CA -0.836 55.574 56.400 0.016 0.000 0.807 43 E CB 2.243 31.950 29.700 0.011 0.000 1.350 43 E HN 0.974 nan 8.360 nan 0.000 0.462 44 L N -2.506 118.722 121.223 0.009 0.000 2.600 44 L HA 0.718 5.059 4.340 0.001 0.000 0.257 44 L C -1.277 175.585 176.870 -0.013 0.000 1.048 44 L CA -0.897 53.942 54.840 -0.002 0.000 0.869 44 L CB 1.573 43.632 42.059 -0.001 0.000 1.482 44 L HN 0.468 nan 8.230 nan 0.000 0.408 45 R N 0.257 120.739 120.500 -0.030 0.000 2.686 45 R HA 0.905 5.245 4.340 0.001 0.000 0.283 45 R C -1.300 174.947 176.300 -0.088 0.000 0.978 45 R CA -0.922 55.150 56.100 -0.046 0.000 0.897 45 R CB 2.433 32.712 30.300 -0.035 0.000 1.192 45 R HN 0.756 nan 8.270 nan 0.000 0.457 46 R N 1.069 121.492 120.500 -0.129 0.000 2.604 46 R HA 0.632 4.972 4.340 0.001 0.000 0.261 46 R C -2.164 173.971 176.300 -0.276 0.000 1.080 46 R CA -0.381 55.573 56.100 -0.243 0.000 0.917 46 R CB 1.964 32.041 30.300 -0.372 0.000 1.252 46 R HN 0.763 nan 8.270 nan 0.000 0.456 47 A N 3.531 126.177 122.820 -0.290 0.000 2.365 47 A HA 0.779 5.099 4.320 0.001 0.000 0.318 47 A C -1.430 175.963 177.584 -0.318 0.000 1.091 47 A CA -0.533 51.371 52.037 -0.221 0.000 0.763 47 A CB 0.676 19.629 19.000 -0.078 0.000 1.248 47 A HN 0.454 nan 8.150 nan 0.000 0.442 48 F N 1.146 121.095 119.950 -0.002 0.000 2.399 48 F HA 0.534 5.062 4.527 0.001 0.000 0.334 48 F C 1.347 177.149 175.800 0.003 0.000 1.097 48 F CA 0.112 58.107 58.000 -0.007 0.000 1.076 48 F CB 2.112 41.097 39.000 -0.025 0.000 1.162 48 F HN 0.658 nan 8.300 nan 0.000 0.495 49 T N -1.073 113.593 114.554 0.186 0.000 2.936 49 T HA 0.271 4.622 4.350 0.001 0.000 0.282 49 T C 0.805 175.565 174.700 0.100 0.000 1.003 49 T CA -0.713 61.453 62.100 0.110 0.000 1.005 49 T CB 1.376 70.286 68.868 0.069 0.000 1.097 49 T HN 0.662 nan 8.240 nan 0.000 0.532 50 Q N 0.062 119.901 119.800 0.065 0.000 2.112 50 Q HA -0.122 4.219 4.340 0.001 0.000 0.206 50 Q C 2.384 178.415 176.000 0.052 0.000 0.987 50 Q CA 2.266 58.097 55.803 0.046 0.000 0.858 50 Q CB -0.683 28.072 28.738 0.028 0.000 0.905 50 Q HN 0.852 nan 8.270 nan 0.000 0.420 51 T N 1.120 115.708 114.554 0.056 0.000 2.720 51 T HA -0.165 4.185 4.350 0.001 0.000 0.268 51 T C 1.163 175.910 174.700 0.078 0.000 1.037 51 T CA 1.475 63.611 62.100 0.059 0.000 1.144 51 T CB -0.341 68.558 68.868 0.052 0.000 0.864 51 T HN 0.259 nan 8.240 nan 0.000 0.444 52 D N 0.817 121.278 120.400 0.102 0.000 2.104 52 D HA -0.069 4.572 4.640 0.001 0.000 0.194 52 D C 2.281 178.651 176.300 0.116 0.000 0.994 52 D CA 0.757 54.840 54.000 0.138 0.000 0.830 52 D CB -0.550 40.393 40.800 0.238 0.000 0.959 52 D HN 0.208 nan 8.370 nan 0.000 0.452 53 V N 1.296 121.258 119.914 0.081 0.000 2.427 53 V HA -0.188 3.932 4.120 0.001 0.000 0.248 53 V C 2.496 178.650 176.094 0.100 0.000 1.051 53 V CA 1.595 63.933 62.300 0.063 0.000 1.048 53 V CB -0.679 31.155 31.823 0.017 0.000 0.666 53 V HN 0.173 nan 8.190 nan 0.000 0.456 54 A N -0.219 122.647 122.820 0.076 0.000 1.902 54 A HA -0.230 4.091 4.320 0.001 0.000 0.217 54 A C 2.405 180.032 177.584 0.073 0.000 1.181 54 A CA 2.545 54.624 52.037 0.071 0.000 0.623 54 A CB -0.960 18.077 19.000 0.061 0.000 0.818 54 A HN 0.491 nan 8.150 nan 0.000 0.443 55 T N -0.925 113.680 114.554 0.085 0.000 2.746 55 T HA -0.111 4.239 4.350 0.001 0.000 0.267 55 T C 1.601 176.355 174.700 0.091 0.000 1.039 55 T CA 1.494 63.640 62.100 0.077 0.000 1.142 55 T CB -0.377 68.542 68.868 0.085 0.000 0.866 55 T HN 0.466 nan 8.240 nan 0.000 0.444 56 F N 2.698 122.635 119.950 -0.022 0.000 2.134 56 F HA -0.166 4.362 4.527 0.001 0.000 0.299 56 F C 2.620 178.383 175.800 -0.062 0.000 1.097 56 F CA 1.572 59.542 58.000 -0.050 0.000 1.264 56 F CB -0.532 38.420 39.000 -0.080 0.000 1.001 56 F HN 0.210 nan 8.300 nan 0.000 0.479 57 S N -0.804 114.864 115.700 -0.053 0.000 2.383 57 S HA -0.230 4.240 4.470 0.001 0.000 0.227 57 S C 2.034 176.539 174.600 -0.157 0.000 1.026 57 S CA 1.214 59.327 58.200 -0.145 0.000 0.981 57 S CB -0.814 62.382 63.200 -0.006 0.000 0.818 57 S HN 0.661 nan 8.310 nan 0.000 0.472 58 E N 0.551 120.697 120.200 -0.089 0.000 2.107 58 E HA -0.082 4.269 4.350 0.001 0.000 0.191 58 E C 2.016 178.549 176.600 -0.111 0.000 0.982 58 E CA 0.884 57.239 56.400 -0.076 0.000 0.809 58 E CB -0.188 29.493 29.700 -0.031 0.000 0.756 58 E HN 0.466 nan 8.360 nan 0.000 0.459 59 L N 0.818 121.956 121.223 -0.141 0.000 2.046 59 L HA -0.155 4.186 4.340 0.001 0.000 0.208 59 L C 2.426 179.168 176.870 -0.213 0.000 1.077 59 L CA 2.563 57.310 54.840 -0.154 0.000 0.747 59 L CB -0.718 41.257 42.059 -0.140 0.000 0.896 59 L HN 0.299 nan 8.230 nan 0.000 0.432 60 T N -4.473 109.877 114.554 -0.340 0.000 3.044 60 T HA 0.335 4.685 4.350 0.001 0.000 0.255 60 T C 1.416 175.979 174.700 -0.229 0.000 1.073 60 T CA 0.409 62.301 62.100 -0.346 0.000 1.125 60 T CB -0.006 68.507 68.868 -0.591 0.000 0.908 60 T HN 0.655 nan 8.240 nan 0.000 0.480 61 G N 1.036 109.719 108.800 -0.195 0.000 2.135 61 G HA2 -0.114 3.847 3.960 0.001 0.000 0.183 61 G HA3 -0.114 3.847 3.960 0.001 0.000 0.183 61 G C -0.464 174.370 174.900 -0.109 0.000 1.004 61 G CA -0.044 44.980 45.100 -0.126 0.000 0.677 61 G HN 0.683 nan 8.290 nan 0.000 0.512 62 D N -0.326 119.996 120.400 -0.131 0.000 2.326 62 D HA 0.591 5.232 4.640 0.001 0.000 0.251 62 D C 0.967 177.243 176.300 -0.040 0.000 1.023 62 D CA -0.423 53.523 54.000 -0.089 0.000 0.966 62 D CB 1.744 42.471 40.800 -0.123 0.000 1.156 62 D HN 0.155 nan 8.370 nan 0.000 0.494 63 V N 2.752 122.663 119.914 -0.006 0.000 2.655 63 V HA 0.037 4.158 4.120 0.001 0.000 0.300 63 V C 0.889 177.016 176.094 0.055 0.000 1.044 63 V CA -0.448 61.870 62.300 0.029 0.000 1.095 63 V CB 0.589 32.434 31.823 0.037 0.000 0.952 63 V HN 0.485 nan 8.190 nan 0.000 0.485 64 N N 6.022 124.782 118.700 0.101 0.000 2.452 64 N HA 0.145 4.886 4.740 0.001 0.000 0.266 64 N C -1.555 173.995 175.510 0.066 0.000 1.175 64 N CA -1.652 51.465 53.050 0.110 0.000 0.945 64 N CB 1.589 40.201 38.487 0.209 0.000 1.063 64 N HN 0.291 nan 8.380 nan 0.000 0.472 65 P HA -0.177 nan 4.420 nan 0.000 0.216 65 P C 1.681 178.938 177.300 -0.071 0.000 1.150 65 P CA 0.646 63.743 63.100 -0.005 0.000 0.843 65 P CB 0.153 31.853 31.700 0.000 0.000 0.787 66 L N -1.692 119.421 121.223 -0.183 0.000 2.351 66 L HA -0.144 4.196 4.340 0.001 0.000 0.220 66 L C 0.871 177.466 176.870 -0.458 0.000 1.127 66 L CA 1.766 56.403 54.840 -0.338 0.000 0.786 66 L CB -1.971 39.815 42.059 -0.456 0.000 0.914 66 L HN 0.212 nan 8.230 nan 0.000 0.443 81 T N 1.401 116.042 114.554 0.146 0.000 2.832 81 T HA 0.579 4.929 4.350 0.001 0.000 0.296 81 T C 0.326 175.112 174.700 0.143 0.000 0.968 81 T CA 0.174 62.340 62.100 0.110 0.000 1.107 81 T CB 0.795 69.687 68.868 0.039 0.000 0.916 81 T HN 0.386 nan 8.240 nan 0.000 0.517 82 I N 2.825 123.414 120.570 0.031 0.000 2.440 82 I HA 0.259 4.430 4.170 0.001 0.000 0.294 82 I C 0.028 176.058 176.117 -0.146 0.000 0.995 82 I CA -0.904 60.314 61.300 -0.136 0.000 1.306 82 I CB 1.407 39.276 38.000 -0.218 0.000 1.407 82 I HN 0.273 nan 8.210 nan 0.000 0.501 83 V N 5.770 125.558 119.914 -0.211 0.000 2.432 83 V HA 0.094 4.215 4.120 0.001 0.000 0.271 83 V C 0.521 176.428 176.094 -0.311 0.000 1.046 83 V CA -0.539 61.593 62.300 -0.280 0.000 0.945 83 V CB 0.519 32.122 31.823 -0.367 0.000 0.992 83 V HN 0.588 nan 8.190 nan 0.000 0.471 84 H N 3.525 122.369 119.070 -0.377 0.000 2.897 84 H HA 0.028 4.585 4.556 0.001 0.000 0.347 84 H C 1.422 176.474 175.328 -0.460 0.000 1.068 84 H CA 1.010 56.843 56.048 -0.358 0.000 1.426 84 H CB 1.602 31.231 29.762 -0.222 0.000 1.410 84 H HN 0.759 nan 8.280 nan 0.000 0.597 85 G N 3.607 112.078 108.800 -0.548 0.000 2.442 85 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 85 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 85 G C 1.656 176.436 174.900 -0.199 0.000 1.141 85 G CA 0.828 45.528 45.100 -0.667 0.000 0.763 85 G HN 0.510 nan 8.290 nan 0.000 0.554 86 V N 0.495 120.441 119.914 0.053 0.000 2.626 86 V HA -0.067 4.053 4.120 0.001 0.000 0.252 86 V C 2.575 178.580 176.094 -0.149 0.000 1.067 86 V CA 1.284 63.620 62.300 0.059 0.000 1.081 86 V CB -0.181 31.721 31.823 0.131 0.000 0.686 86 V HN 0.351 nan 8.190 nan 0.000 0.468 87 L N 0.170 121.076 121.223 -0.529 0.000 2.109 87 L HA -0.039 4.302 4.340 0.001 0.000 0.207 87 L C 2.130 178.785 176.870 -0.359 0.000 1.086 87 L CA 1.754 56.131 54.840 -0.771 0.000 0.760 87 L CB -0.496 40.797 42.059 -1.276 0.000 0.910 87 L HN 0.232 nan 8.230 nan 0.000 0.437 88 I N -0.366 120.054 120.570 -0.251 0.000 2.226 88 I HA -0.335 3.835 4.170 0.001 0.000 0.245 88 I C 2.344 178.517 176.117 0.092 0.000 1.100 88 I CA 1.730 63.025 61.300 -0.008 0.000 1.374 88 I CB -0.647 37.381 38.000 0.048 0.000 1.057 88 I HN 0.468 nan 8.210 nan 0.000 0.413 89 N N 1.068 119.830 118.700 0.104 0.000 2.205 89 N HA -0.165 4.576 4.740 0.001 0.000 0.186 89 N C 2.022 177.596 175.510 0.107 0.000 1.015 89 N CA 1.118 54.252 53.050 0.140 0.000 0.862 89 N CB -0.090 38.502 38.487 0.175 0.000 0.986 89 N HN 0.395 nan 8.380 nan 0.000 0.429 90 G N 1.389 110.224 108.800 0.059 0.000 2.442 90 G HA2 -0.212 3.749 3.960 0.001 0.000 0.219 90 G HA3 -0.212 3.749 3.960 0.001 0.000 0.219 90 G C 1.562 176.513 174.900 0.084 0.000 1.141 90 G CA 0.311 45.444 45.100 0.054 0.000 0.763 90 G HN 0.233 nan 8.290 nan 0.000 0.554 91 L N 0.238 121.537 121.223 0.125 0.000 2.079 91 L HA -0.087 4.254 4.340 0.001 0.000 0.210 91 L C 2.765 179.700 176.870 0.107 0.000 1.081 91 L CA 0.520 55.435 54.840 0.124 0.000 0.752 91 L CB -0.266 41.886 42.059 0.155 0.000 0.896 91 L HN 0.146 nan 8.230 nan 0.000 0.433 92 I N -0.266 120.380 120.570 0.128 0.000 2.315 92 I HA -0.231 3.940 4.170 0.001 0.000 0.248 92 I C 2.826 179.067 176.117 0.207 0.000 1.117 92 I CA 1.752 63.145 61.300 0.155 0.000 1.404 92 I CB -1.115 36.986 38.000 0.168 0.000 1.071 92 I HN 0.356 nan 8.210 nan 0.000 0.419 93 S N 1.230 117.028 115.700 0.164 0.000 2.423 93 S HA -0.069 4.401 4.470 0.001 0.000 0.231 93 S C 2.184 176.826 174.600 0.070 0.000 1.014 93 S CA 0.944 59.191 58.200 0.078 0.000 0.965 93 S CB -0.368 62.731 63.200 -0.168 0.000 0.785 93 S HN 0.369 nan 8.310 nan 0.000 0.495 94 A N 1.490 124.350 122.820 0.066 0.000 1.930 94 A HA 0.238 4.559 4.320 0.001 0.000 0.215 94 A C 2.167 179.792 177.584 0.068 0.000 1.176 94 A CA 1.167 53.238 52.037 0.055 0.000 0.632 94 A CB -0.776 18.250 19.000 0.044 0.000 0.819 94 A HN 0.505 nan 8.150 nan 0.000 0.445 95 L N -0.688 120.584 121.223 0.082 0.000 2.017 95 L HA -0.084 4.257 4.340 0.001 0.000 0.208 95 L C 2.112 179.036 176.870 0.090 0.000 1.073 95 L CA 1.739 56.624 54.840 0.075 0.000 0.745 95 L CB -0.585 41.518 42.059 0.073 0.000 0.894 95 L HN 0.268 nan 8.230 nan 0.000 0.432 96 L N -0.430 120.873 121.223 0.133 0.000 2.109 96 L HA 0.043 4.384 4.340 0.001 0.000 0.207 96 L C 2.495 179.452 176.870 0.145 0.000 1.086 96 L CA 1.727 56.657 54.840 0.150 0.000 0.760 96 L CB -1.543 40.649 42.059 0.222 0.000 0.910 96 L HN 0.349 nan 8.230 nan 0.000 0.437 97 G N -1.833 107.052 108.800 0.141 0.000 2.421 97 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 97 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 97 G C 1.501 176.444 174.900 0.071 0.000 1.143 97 G CA 1.258 46.420 45.100 0.103 0.000 0.784 97 G HN 0.452 nan 8.290 nan 0.000 0.541 98 T N -3.796 110.795 114.554 0.062 0.000 2.975 98 T HA 0.359 4.709 4.350 0.001 0.000 0.257 98 T C 1.801 176.527 174.700 0.043 0.000 1.003 98 T CA 0.184 62.312 62.100 0.046 0.000 0.932 98 T CB 0.488 69.378 68.868 0.035 0.000 1.087 98 T HN 0.201 nan 8.240 nan 0.000 0.512 99 K N -0.253 120.176 120.400 0.048 0.000 2.309 99 K HA 0.449 4.769 4.320 0.001 0.000 0.210 99 K C -0.044 176.583 176.600 0.044 0.000 1.114 99 K CA 0.071 56.383 56.287 0.041 0.000 0.912 99 K CB 0.611 33.132 32.500 0.035 0.000 1.198 99 K HN 0.177 nan 8.250 nan 0.000 0.471 100 M N 1.112 120.743 119.600 0.051 0.000 2.265 100 M HA 0.212 4.693 4.480 0.001 0.000 0.251 100 M C -2.713 173.621 176.300 0.056 0.000 1.005 100 M CA -1.850 53.479 55.300 0.049 0.000 0.998 100 M CB 1.444 34.066 32.600 0.038 0.000 2.070 100 M HN -0.131 nan 8.290 nan 0.000 0.476 101 P HA 0.182 nan 4.420 nan 0.000 0.226 101 P C 0.579 177.916 177.300 0.062 0.000 1.153 101 P CA 1.331 64.465 63.100 0.056 0.000 0.777 101 P CB 0.301 32.034 31.700 0.056 0.000 0.794 102 G N -1.040 107.802 108.800 0.069 0.000 2.610 102 G HA2 -0.097 3.864 3.960 0.001 0.000 0.304 102 G HA3 -0.097 3.864 3.960 0.001 0.000 0.304 102 G C -2.972 171.969 174.900 0.068 0.000 1.309 102 G CA -1.031 44.107 45.100 0.064 0.000 0.906 102 G HN -0.126 nan 8.290 nan 0.000 0.521 103 P HA 0.376 nan 4.420 nan 0.000 0.264 103 P C 1.041 178.376 177.300 0.059 0.000 1.193 103 P CA 2.199 65.333 63.100 0.056 0.000 0.763 103 P CB 0.658 32.386 31.700 0.045 0.000 0.810 104 G N 1.507 110.344 108.800 0.062 0.000 2.253 104 G HA2 -0.211 3.750 3.960 0.001 0.000 0.209 104 G HA3 -0.211 3.750 3.960 0.001 0.000 0.209 104 G C 0.299 175.247 174.900 0.080 0.000 0.997 104 G CA -0.104 45.035 45.100 0.065 0.000 0.640 104 G HN 0.834 nan 8.290 nan 0.000 0.496 105 C N 0.688 120.044 119.300 0.093 0.000 2.534 105 C HA 0.862 5.322 4.460 0.001 0.000 0.385 105 C C 0.540 175.619 174.990 0.148 0.000 1.264 105 C CA -0.803 58.284 59.018 0.116 0.000 2.342 105 C CB 1.139 28.950 27.740 0.117 0.000 2.564 105 C HN 0.800 nan 8.230 nan 0.000 0.603 106 V N 2.952 122.965 119.914 0.166 0.000 2.623 106 V HA 0.372 4.492 4.120 0.001 0.000 0.304 106 V C -0.488 175.775 176.094 0.283 0.000 1.054 106 V CA -0.260 62.160 62.300 0.201 0.000 0.882 106 V CB 1.293 33.190 31.823 0.124 0.000 1.002 106 V HN 0.794 nan 8.190 nan 0.000 0.424 107 F N 4.467 124.444 119.950 0.045 0.000 2.578 107 F HA 0.267 4.795 4.527 0.001 0.000 0.381 107 F C 1.099 176.929 175.800 0.050 0.000 1.069 107 F CA 0.019 58.049 58.000 0.050 0.000 1.231 107 F CB 0.412 39.437 39.000 0.042 0.000 1.086 107 F HN 0.359 nan 8.300 nan 0.000 0.564 108 L N 1.442 122.755 121.223 0.149 0.000 2.547 108 L HA 0.197 4.538 4.340 0.001 0.000 0.218 108 L C 0.451 177.385 176.870 0.106 0.000 1.048 108 L CA 0.353 55.263 54.840 0.115 0.000 0.859 108 L CB 0.108 42.218 42.059 0.086 0.000 1.128 108 L HN 0.657 nan 8.230 nan 0.000 0.483 109 S N -0.592 115.160 115.700 0.086 0.000 2.611 109 S HA 0.596 5.067 4.470 0.001 0.000 0.268 109 S C -1.405 173.173 174.600 -0.036 0.000 1.156 109 S CA -0.811 57.427 58.200 0.063 0.000 0.817 109 S CB 2.201 65.469 63.200 0.113 0.000 1.122 109 S HN 0.213 nan 8.310 nan 0.000 0.466 110 Q N -0.113 119.573 119.800 -0.189 0.000 2.472 110 Q HA 0.674 5.015 4.340 0.001 0.000 0.281 110 Q C -2.025 173.557 176.000 -0.697 0.000 0.997 110 Q CA -0.877 54.641 55.803 -0.475 0.000 0.828 110 Q CB 1.877 30.465 28.738 -0.250 0.000 1.443 110 Q HN 0.721 nan 8.270 nan 0.000 0.390 111 E N 2.332 121.859 120.200 -1.121 0.000 2.255 111 E HA 0.512 4.863 4.350 0.001 0.000 0.256 111 E C -0.941 175.285 176.600 -0.624 0.000 0.887 111 E CA -0.497 55.407 56.400 -0.827 0.000 0.782 111 E CB 1.864 31.016 29.700 -0.914 0.000 1.214 111 E HN 0.600 nan 8.360 nan 0.000 0.417 112 I N -0.602 119.717 120.570 -0.419 0.000 2.828 112 I HA 0.698 4.868 4.170 0.001 0.000 0.302 112 I C -0.323 175.484 176.117 -0.516 0.000 1.101 112 I CA -0.829 60.213 61.300 -0.430 0.000 1.031 112 I CB 2.250 39.995 38.000 -0.425 0.000 1.231 112 I HN 0.346 nan 8.210 nan 0.000 0.427 113 S N 2.593 117.953 115.700 -0.567 0.000 2.634 113 S HA 0.759 5.230 4.470 0.001 0.000 0.296 113 S C -1.118 173.051 174.600 -0.717 0.000 1.104 113 S CA -0.611 57.260 58.200 -0.548 0.000 0.920 113 S CB 1.665 64.725 63.200 -0.234 0.000 1.111 113 S HN 0.530 nan 8.310 nan 0.000 0.493 114 F N 1.460 121.381 119.950 -0.049 0.000 2.564 114 F HA 0.426 4.954 4.527 0.001 0.000 0.361 114 F C -1.794 173.973 175.800 -0.054 0.000 1.161 114 F CA -1.776 56.189 58.000 -0.058 0.000 1.198 114 F CB 1.260 40.210 39.000 -0.082 0.000 1.424 114 F HN 0.451 nan 8.300 nan 0.000 0.517 115 P HA 0.219 nan 4.420 nan 0.000 0.236 115 P C -0.059 177.258 177.300 0.029 0.000 1.177 115 P CA 0.573 63.693 63.100 0.032 0.000 0.773 115 P CB 0.710 32.415 31.700 0.008 0.000 0.878 116 A N 0.149 122.988 122.820 0.030 0.000 2.612 116 A HA 0.634 4.955 4.320 0.001 0.000 0.293 116 A C -3.065 174.495 177.584 -0.040 0.000 1.075 116 A CA -1.300 50.739 52.037 0.002 0.000 0.680 116 A CB 0.821 19.829 19.000 0.013 0.000 1.279 116 A HN -0.182 nan 8.150 nan 0.000 0.411 117 P HA 0.482 nan 4.420 nan 0.000 0.278 117 P C -1.032 176.083 177.300 -0.308 0.000 1.238 117 P CA -0.208 62.737 63.100 -0.258 0.000 0.794 117 P CB 1.094 32.572 31.700 -0.370 0.000 0.955 118 L N 3.903 124.924 121.223 -0.337 0.000 2.307 118 L HA 0.456 4.797 4.340 0.001 0.000 0.284 118 L C -0.994 175.665 176.870 -0.353 0.000 1.023 118 L CA -0.752 53.945 54.840 -0.237 0.000 0.810 118 L CB 0.602 42.608 42.059 -0.088 0.000 1.231 118 L HN 0.215 nan 8.230 nan 0.000 0.423 119 Y N 4.174 124.482 120.300 0.012 0.000 2.496 119 Y HA 0.469 5.019 4.550 0.001 0.000 0.331 119 Y C 0.383 176.306 175.900 0.038 0.000 1.140 119 Y CA -0.972 57.133 58.100 0.010 0.000 1.166 119 Y CB 1.065 39.529 38.460 0.007 0.000 1.249 119 Y HN 0.319 nan 8.280 nan 0.000 0.479 120 I N 1.769 122.462 120.570 0.205 0.000 2.752 120 I HA 0.020 4.191 4.170 0.001 0.000 0.287 120 I C 1.359 177.556 176.117 0.133 0.000 1.188 120 I CA 1.240 62.631 61.300 0.152 0.000 1.427 120 I CB -0.058 38.007 38.000 0.109 0.000 1.365 120 I HN 0.974 nan 8.210 nan 0.000 0.585 121 G N 5.284 114.153 108.800 0.116 0.000 2.253 121 G HA2 -0.236 3.724 3.960 0.001 0.000 0.251 121 G HA3 -0.236 3.724 3.960 0.001 0.000 0.251 121 G C 0.275 175.215 174.900 0.067 0.000 0.998 121 G CA -0.236 44.908 45.100 0.074 0.000 0.621 121 G HN 0.641 nan 8.290 nan 0.000 0.524 122 E N 0.667 120.924 120.200 0.096 0.000 2.290 122 E HA 0.431 4.781 4.350 0.001 0.000 0.277 122 E C 0.096 176.730 176.600 0.056 0.000 1.035 122 E CA -0.458 55.991 56.400 0.081 0.000 0.873 122 E CB 2.017 31.785 29.700 0.113 0.000 1.029 122 E HN 0.142 nan 8.360 nan 0.000 0.419 123 V N 4.515 124.445 119.914 0.027 0.000 2.432 123 V HA 0.102 4.222 4.120 0.001 0.000 0.271 123 V C 0.404 176.503 176.094 0.008 0.000 1.046 123 V CA -0.453 61.845 62.300 -0.003 0.000 0.945 123 V CB 0.796 32.611 31.823 -0.013 0.000 0.992 123 V HN 0.465 nan 8.190 nan 0.000 0.471 124 V N 4.301 124.213 119.914 -0.003 0.000 2.850 124 V HA 0.770 4.891 4.120 0.001 0.000 0.315 124 V C -0.633 175.462 176.094 0.001 0.000 1.064 124 V CA -1.015 61.295 62.300 0.016 0.000 0.979 124 V CB 1.847 33.700 31.823 0.050 0.000 1.039 124 V HN 0.640 nan 8.190 nan 0.000 0.452 125 L N 3.773 125.004 121.223 0.014 0.000 2.287 125 L HA 0.903 5.244 4.340 0.001 0.000 0.287 125 L C 0.189 177.072 176.870 0.022 0.000 1.022 125 L CA -0.260 54.587 54.840 0.011 0.000 0.814 125 L CB 0.731 42.796 42.059 0.011 0.000 1.217 125 L HN 1.148 nan 8.230 nan 0.000 0.420 126 A N 3.685 126.518 122.820 0.022 0.000 2.317 126 A HA 0.856 5.177 4.320 0.001 0.000 0.327 126 A C -0.446 177.156 177.584 0.030 0.000 1.178 126 A CA -0.001 52.057 52.037 0.034 0.000 0.817 126 A CB 0.966 19.993 19.000 0.045 0.000 1.189 126 A HN 0.884 nan 8.150 nan 0.000 0.489 127 S N 0.423 116.143 115.700 0.032 0.000 2.595 127 S HA 0.911 5.381 4.470 0.001 0.000 0.281 127 S C -0.618 174.002 174.600 0.032 0.000 1.117 127 S CA -0.105 58.112 58.200 0.028 0.000 0.873 127 S CB 1.851 65.064 63.200 0.022 0.000 1.108 127 S HN 2.234 nan 8.310 nan 0.000 0.477 128 A N 0.756 123.594 122.820 0.030 0.000 2.486 128 A HA 0.856 5.177 4.320 0.001 0.000 0.300 128 A C -0.998 176.600 177.584 0.024 0.000 1.048 128 A CA -0.556 51.499 52.037 0.031 0.000 0.696 128 A CB 1.716 20.739 19.000 0.038 0.000 1.278 128 A HN 0.990 nan 8.150 nan 0.000 0.405 129 E N 1.483 121.696 120.200 0.021 0.000 2.321 129 E HA 0.504 4.855 4.350 0.001 0.000 0.278 129 E C -1.586 175.019 176.600 0.008 0.000 0.902 129 E CA -0.635 55.773 56.400 0.014 0.000 0.758 129 E CB 2.060 31.766 29.700 0.011 0.000 1.213 129 E HN 0.484 nan 8.360 nan 0.000 0.426 130 V N 5.757 125.674 119.914 0.004 0.000 2.446 130 V HA 0.051 4.171 4.120 0.001 0.000 0.276 130 V C 0.905 176.990 176.094 -0.016 0.000 1.030 130 V CA 0.123 62.419 62.300 -0.005 0.000 1.033 130 V CB 0.803 32.624 31.823 -0.005 0.000 0.993 130 V HN 0.671 nan 8.190 nan 0.000 0.477 131 K N 3.373 123.757 120.400 -0.028 0.000 2.287 131 K HA 0.298 4.619 4.320 0.001 0.000 0.199 131 K C 0.392 176.959 176.600 -0.055 0.000 1.061 131 K CA 0.616 56.877 56.287 -0.042 0.000 0.976 131 K CB 0.499 32.966 32.500 -0.056 0.000 0.898 131 K HN 0.508 nan 8.250 nan 0.000 0.492 132 K N 0.355 120.717 120.400 -0.063 0.000 2.502 132 K HA 0.462 4.782 4.320 0.001 0.000 0.257 132 K C -1.628 174.939 176.600 -0.054 0.000 0.938 132 K CA -0.827 55.420 56.287 -0.066 0.000 0.819 132 K CB 2.248 34.691 32.500 -0.094 0.000 1.333 132 K HN -0.184 nan 8.250 nan 0.000 0.434 133 L N 2.516 123.709 121.223 -0.049 0.000 2.493 133 L HA 0.464 4.805 4.340 0.001 0.000 0.265 133 L C -1.562 175.280 176.870 -0.046 0.000 0.954 133 L CA -0.149 54.665 54.840 -0.043 0.000 0.844 133 L CB 1.690 43.725 42.059 -0.039 0.000 1.302 133 L HN 0.746 nan 8.230 nan 0.000 0.405 134 K N 2.511 122.884 120.400 -0.045 0.000 2.430 134 K HA 0.598 4.918 4.320 0.001 0.000 0.268 134 K C -0.835 175.721 176.600 -0.075 0.000 1.043 134 K CA -1.156 55.101 56.287 -0.051 0.000 0.899 134 K CB 1.179 33.661 32.500 -0.031 0.000 1.472 134 K HN 0.436 nan 8.250 nan 0.000 0.451 135 R N 0.560 120.998 120.500 -0.103 0.000 2.480 135 R HA 0.015 4.355 4.340 0.001 0.000 0.303 135 R C -0.741 175.492 176.300 -0.113 0.000 0.985 135 R CA 0.694 56.645 56.100 -0.249 0.000 1.051 135 R CB -0.506 29.635 30.300 -0.265 0.000 0.935 135 R HN 0.693 nan 8.270 nan 0.000 0.410 136 F N 1.387 121.332 119.950 -0.008 0.000 2.748 136 F HA -0.264 4.264 4.527 0.001 0.000 0.370 136 F C -0.250 175.549 175.800 -0.001 0.000 0.620 136 F CA 0.346 58.344 58.000 -0.003 0.000 1.233 136 F CB -1.177 37.824 39.000 0.000 0.000 1.708 136 F HN 0.373 nan 8.300 nan 0.000 0.298 137 I N -0.371 120.262 120.570 0.105 0.000 2.607 137 I HA 0.719 4.889 4.170 0.001 0.000 0.290 137 I C -0.025 176.102 176.117 0.017 0.000 1.129 137 I CA -0.967 60.371 61.300 0.064 0.000 1.042 137 I CB 1.655 39.687 38.000 0.054 0.000 1.242 137 I HN -0.004 nan 8.210 nan 0.000 0.421 138 A N 7.020 129.846 122.820 0.010 0.000 2.435 138 A HA 0.873 5.194 4.320 0.001 0.000 0.304 138 A C -1.076 176.494 177.584 -0.024 0.000 1.064 138 A CA -0.523 51.506 52.037 -0.012 0.000 0.727 138 A CB 1.860 20.857 19.000 -0.004 0.000 1.284 138 A HN 0.470 nan 8.150 nan 0.000 0.415 139 I N 3.169 123.710 120.570 -0.048 0.000 2.339 139 I HA 0.356 4.527 4.170 0.001 0.000 0.290 139 I C -0.740 175.359 176.117 -0.030 0.000 0.994 139 I CA -0.377 60.886 61.300 -0.062 0.000 1.191 139 I CB 1.108 39.009 38.000 -0.165 0.000 1.343 139 I HN 0.357 nan 8.210 nan 0.000 0.458 140 I N 5.191 125.769 120.570 0.013 0.000 2.389 140 I HA 0.437 4.608 4.170 0.001 0.000 0.288 140 I C 0.541 176.700 176.117 0.070 0.000 0.999 140 I CA -0.735 60.578 61.300 0.022 0.000 1.129 140 I CB 1.530 39.530 38.000 0.000 0.000 1.288 140 I HN 0.533 nan 8.210 nan 0.000 0.444 141 A N 7.026 129.881 122.820 0.058 0.000 2.328 141 A HA 0.663 4.984 4.320 0.001 0.000 0.284 141 A C -0.030 177.586 177.584 0.054 0.000 1.160 141 A CA -0.363 51.721 52.037 0.079 0.000 0.818 141 A CB 0.704 19.736 19.000 0.053 0.000 1.087 141 A HN 0.666 nan 8.150 nan 0.000 0.504 142 V N 0.105 120.050 119.914 0.052 0.000 2.914 142 V HA 0.961 5.081 4.120 0.001 0.000 0.314 142 V C -0.229 175.876 176.094 0.020 0.000 1.084 142 V CA -0.348 61.972 62.300 0.033 0.000 0.963 142 V CB 1.598 33.439 31.823 0.030 0.000 1.025 142 V HN 1.121 nan 8.190 nan 0.000 0.432 143 S N 1.224 116.937 115.700 0.023 0.000 2.547 143 S HA 0.745 5.216 4.470 0.001 0.000 0.270 143 S C -1.376 173.242 174.600 0.029 0.000 1.150 143 S CA -0.332 57.879 58.200 0.017 0.000 0.850 143 S CB 1.635 64.845 63.200 0.016 0.000 1.118 143 S HN 1.189 nan 8.310 nan 0.000 0.461 144 C N 2.736 122.056 119.300 0.033 0.000 2.446 144 C HA 0.865 5.326 4.460 0.001 0.000 0.329 144 C C -0.260 174.757 174.990 0.044 0.000 1.166 144 C CA -0.448 58.599 59.018 0.048 0.000 1.341 144 C CB 0.786 28.570 27.740 0.073 0.000 1.970 144 C HN 0.819 nan 8.230 nan 0.000 0.452 145 S N 1.161 116.885 115.700 0.040 0.000 2.569 145 S HA 0.614 5.085 4.470 0.001 0.000 0.280 145 S C -0.683 173.939 174.600 0.038 0.000 1.111 145 S CA -0.564 57.657 58.200 0.036 0.000 0.887 145 S CB 1.736 64.952 63.200 0.027 0.000 1.095 145 S HN 0.502 nan 8.310 nan 0.000 0.476 146 V N 3.349 123.287 119.914 0.040 0.000 2.508 146 V HA 0.169 4.290 4.120 0.001 0.000 0.281 146 V C 1.330 177.442 176.094 0.030 0.000 1.041 146 V CA 0.127 62.452 62.300 0.041 0.000 1.016 146 V CB 0.302 32.156 31.823 0.052 0.000 0.984 146 V HN 0.858 nan 8.190 nan 0.000 0.478 147 I N 2.788 123.372 120.570 0.024 0.000 2.179 147 I HA -0.182 3.989 4.170 0.001 0.000 0.242 147 I C 2.581 178.708 176.117 0.017 0.000 1.088 147 I CA 1.682 62.992 61.300 0.017 0.000 1.357 147 I CB -0.254 37.752 38.000 0.010 0.000 1.051 147 I HN 0.811 nan 8.210 nan 0.000 0.409 148 E N 0.719 120.930 120.200 0.019 0.000 2.106 148 E HA -0.180 4.170 4.350 0.001 0.000 0.192 148 E C 2.068 178.679 176.600 0.018 0.000 0.984 148 E CA 1.560 57.970 56.400 0.017 0.000 0.806 148 E CB -0.208 29.502 29.700 0.017 0.000 0.750 148 E HN 0.727 nan 8.360 nan 0.000 0.458 149 S N -1.430 114.284 115.700 0.024 0.000 2.526 149 S HA 0.279 4.750 4.470 0.001 0.000 0.220 149 S C 0.924 175.538 174.600 0.024 0.000 1.017 149 S CA 0.322 58.536 58.200 0.025 0.000 0.930 149 S CB -0.019 63.200 63.200 0.032 0.000 0.856 149 S HN 0.463 nan 8.310 nan 0.000 0.497 150 K N 0.477 120.892 120.400 0.024 0.000 3.407 150 K HA -0.179 4.142 4.320 0.001 0.000 0.312 150 K C -0.080 176.535 176.600 0.025 0.000 1.302 150 K CA 0.975 57.275 56.287 0.022 0.000 0.931 150 K CB -1.609 30.901 32.500 0.017 0.000 1.257 150 K HN 0.580 nan 8.250 nan 0.000 0.454 151 K N 2.256 122.674 120.400 0.031 0.000 2.402 151 K HA 0.041 4.362 4.320 0.001 0.000 0.285 151 K C -0.619 176.000 176.600 0.031 0.000 1.054 151 K CA 0.371 56.678 56.287 0.033 0.000 1.001 151 K CB 0.521 33.047 32.500 0.044 0.000 0.946 151 K HN -0.005 nan 8.250 nan 0.000 0.473 152 T N 3.950 118.519 114.554 0.026 0.000 2.761 152 T HA 0.084 4.435 4.350 0.001 0.000 0.296 152 T C 1.153 175.870 174.700 0.029 0.000 0.934 152 T CA -0.584 61.531 62.100 0.024 0.000 1.091 152 T CB 1.021 69.898 68.868 0.015 0.000 0.896 152 T HN 0.561 nan 8.240 nan 0.000 0.515 153 V N 0.882 120.821 119.914 0.041 0.000 3.661 153 V HA 0.534 4.654 4.120 0.001 0.000 0.271 153 V C 0.021 176.182 176.094 0.112 0.000 1.315 153 V CA -0.210 62.127 62.300 0.062 0.000 1.072 153 V CB -0.453 31.399 31.823 0.049 0.000 0.830 153 V HN 0.807 nan 8.190 nan 0.000 0.443 154 M N 1.232 120.868 119.600 0.058 0.000 2.426 154 M HA 0.747 5.228 4.480 0.001 0.000 0.289 154 M C -1.658 174.605 176.300 -0.062 0.000 1.168 154 M CA -0.561 54.732 55.300 -0.012 0.000 0.933 154 M CB 1.998 34.642 32.600 0.073 0.000 1.750 154 M HN 0.456 nan 8.290 nan 0.000 0.494 155 E N 1.869 121.983 120.200 -0.144 0.000 2.390 155 E HA 0.866 5.216 4.350 0.001 0.000 0.280 155 E C -0.707 175.808 176.600 -0.141 0.000 0.992 155 E CA -0.760 55.581 56.400 -0.099 0.000 0.790 155 E CB 1.921 31.589 29.700 -0.054 0.000 1.248 155 E HN 1.441 nan 8.360 nan 0.000 0.447 156 G N 0.877 109.629 108.800 -0.079 0.000 2.513 156 G HA2 0.243 4.204 3.960 0.001 0.000 0.182 156 G HA3 0.243 4.204 3.960 0.001 0.000 0.182 156 G C -1.903 173.023 174.900 0.043 0.000 1.190 156 G CA -0.309 44.739 45.100 -0.086 0.000 0.987 156 G HN 0.862 nan 8.290 nan 0.000 0.479 157 W N -0.492 120.765 121.300 -0.073 0.000 3.083 157 W HA 0.770 5.430 4.660 0.000 0.000 0.333 157 W C -1.609 174.850 176.519 -0.101 0.000 1.217 157 W CA -1.279 56.020 57.345 -0.076 0.000 1.170 157 W CB 1.275 30.696 29.460 -0.065 0.000 1.437 157 W HN 0.652 nan 8.180 nan 0.000 0.557 158 V N 2.207 122.270 119.914 0.248 0.000 2.638 158 V HA 0.353 4.474 4.120 0.001 0.000 0.306 158 V C -0.285 175.886 176.094 0.128 0.000 1.052 158 V CA -1.001 61.319 62.300 0.033 0.000 0.885 158 V CB 1.721 33.353 31.823 -0.319 0.000 0.999 158 V HN 0.527 nan 8.190 nan 0.000 0.424 159 K N 3.902 124.391 120.400 0.149 0.000 2.213 159 K HA 0.751 5.071 4.320 0.001 0.000 0.270 159 K C -0.863 175.722 176.600 -0.025 0.000 1.002 159 K CA -0.401 55.937 56.287 0.086 0.000 0.868 159 K CB 1.668 34.273 32.500 0.175 0.000 1.093 159 K HN 0.686 nan 8.250 nan 0.000 0.454 160 V N 1.564 121.464 119.914 -0.024 0.000 2.823 160 V HA 0.512 4.633 4.120 0.001 0.000 0.312 160 V C -0.309 175.816 176.094 0.051 0.000 1.072 160 V CA -1.262 61.038 62.300 0.001 0.000 0.937 160 V CB 1.717 33.532 31.823 -0.014 0.000 1.013 160 V HN 0.839 nan 8.190 nan 0.000 0.430 161 M N 4.808 124.455 119.600 0.079 0.000 2.217 161 M HA 0.584 5.064 4.480 0.001 0.000 0.354 161 M C -0.619 175.746 176.300 0.108 0.000 1.225 161 M CA 0.065 55.423 55.300 0.098 0.000 1.137 161 M CB 0.987 33.639 32.600 0.088 0.000 1.576 161 M HN 1.124 nan 8.290 nan 0.000 0.461 162 V N 4.495 124.488 119.914 0.132 0.000 2.823 162 V HA 0.781 4.901 4.120 0.001 0.000 0.312 162 V C -2.735 173.471 176.094 0.188 0.000 1.072 162 V CA -1.937 60.436 62.300 0.121 0.000 0.937 162 V CB 1.256 33.122 31.823 0.071 0.000 1.013 162 V HN 0.715 nan 8.190 nan 0.000 0.430 163 P HA 0.237 nan 4.420 nan 0.000 0.274 163 P C -0.472 176.907 177.300 0.132 0.000 1.260 163 P CA -0.192 63.022 63.100 0.190 0.000 0.793 163 P CB 0.346 32.111 31.700 0.109 0.000 1.048 164 E N 0.242 120.532 120.200 0.151 0.000 2.452 164 E HA 0.253 4.603 4.350 0.001 0.000 0.261 164 E C -0.429 176.111 176.600 -0.101 0.000 0.987 164 E CA -0.154 56.211 56.400 -0.058 0.000 0.926 164 E CB -0.044 29.680 29.700 0.041 0.000 0.934 164 E HN 0.438 nan 8.360 nan 0.000 0.452 165 A N 4.131 126.849 122.820 -0.171 0.000 2.488 165 A HA 0.247 4.567 4.320 0.001 0.000 0.249 165 A C 0.054 177.534 177.584 -0.174 0.000 1.083 165 A CA -0.250 51.688 52.037 -0.165 0.000 0.768 165 A CB 0.262 19.167 19.000 -0.159 0.000 1.017 165 A HN 0.657 nan 8.150 nan 0.000 0.496 166 S N 1.752 117.297 115.700 -0.259 0.000 2.584 166 S HA 0.192 4.663 4.470 0.001 0.000 0.270 166 S C 0.670 175.151 174.600 -0.198 0.000 1.346 166 S CA -0.497 57.546 58.200 -0.262 0.000 1.018 166 S CB 0.642 63.574 63.200 -0.447 0.000 0.899 166 S HN 0.801 nan 8.310 nan 0.000 0.542 167 K N 0.000 120.337 120.400 -0.105 0.000 2.780 167 K HA 0.000 4.321 4.320 0.001 0.000 0.191 167 K CA 0.000 56.258 56.287 -0.048 0.000 0.838 167 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543