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 2hsq_1_A DATA FIRST_RESID -7 DATA SEQUENCE MEHHHHHHMP VFHTRTIESI LEPVAQQISH LVIMHEEXXX XXKAIPDLTA DATA SEQUENCE PVAAVQAAVS NLVRVGKETV QTTEDQILKR DMPPAFIKVE NACTKLVQAA DATA SEQUENCE QMLQSDPYSV PARDYLIDGS RGILSGTSDL LLTFDEAEVR KIIRVCKGIL DATA SEQUENCE EYLTVAEVVE TMEDLVTYTK NLGPGMTKMA KMIDERQQEL THQEHRVMLV DATA SEQUENCE NSMNTVKELL PVLISAMKIF VTTKNSKNQG IEEALKNRNF TVEKMSAEIN DATA SEQUENCE EIIRVLQLTS WDEDAW 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 -7 M HA 0.000 nan 4.480 nan 0.000 0.227 -7 M C 0.000 176.287 176.300 -0.021 0.000 1.140 -7 M CA 0.000 55.304 55.300 0.006 0.000 0.988 -7 M CB 0.000 32.613 32.600 0.022 0.000 1.302 -6 E N 1.696 121.877 120.200 -0.031 0.000 2.133 -6 E HA 0.636 4.986 4.350 0.000 0.000 0.274 -6 E C -0.605 175.925 176.600 -0.116 0.000 0.930 -6 E CA -0.747 55.593 56.400 -0.100 0.000 0.770 -6 E CB 0.794 30.488 29.700 -0.010 0.000 1.104 -6 E HN 0.513 nan 8.360 nan 0.000 0.403 -5 H N 1.673 120.543 119.070 -0.334 0.000 2.679 -5 H HA 0.563 5.119 4.556 0.000 0.000 0.360 -5 H C -1.057 173.841 175.328 -0.717 0.000 1.105 -5 H CA -1.028 54.808 56.048 -0.353 0.000 1.196 -5 H CB 1.477 31.100 29.762 -0.232 0.000 1.636 -5 H HN 0.577 nan 8.280 nan 0.000 0.531 -4 H N 3.084 122.234 119.070 0.133 0.000 3.099 -4 H HA 0.318 4.874 4.556 0.000 0.000 0.342 -4 H C -1.223 174.202 175.328 0.162 0.000 1.054 -4 H CA -0.379 55.730 56.048 0.102 0.000 1.328 -4 H CB 1.834 31.623 29.762 0.045 0.000 1.876 -4 H HN 0.827 nan 8.280 nan 0.000 0.495 -3 H N 1.579 120.659 119.070 0.017 0.000 3.060 -3 H HA 0.285 4.841 4.556 0.000 0.000 0.330 -3 H C -1.160 174.028 175.328 -0.233 0.000 1.305 -3 H CA -0.325 55.693 56.048 -0.050 0.000 1.209 -3 H CB 2.305 32.033 29.762 -0.057 0.000 1.913 -3 H HN 0.673 nan 8.280 nan 0.000 0.534 -2 H N -0.103 118.752 119.070 -0.358 0.000 3.001 -2 H HA 0.135 4.691 4.556 0.000 0.000 0.266 -2 H C -0.350 174.886 175.328 -0.153 0.000 1.532 -2 H CA -0.495 55.376 56.048 -0.296 0.000 1.187 -2 H CB 1.108 30.645 29.762 -0.374 0.000 1.881 -2 H HN 0.646 nan 8.280 nan 0.000 0.643 -1 H N 0.188 119.383 119.070 0.208 0.000 2.490 -1 H HA 0.437 4.993 4.556 0.000 0.000 0.354 -1 H C 0.036 175.443 175.328 0.132 0.000 1.365 -1 H CA -0.122 55.962 56.048 0.059 0.000 1.413 -1 H CB 0.813 30.578 29.762 0.006 0.000 1.631 -1 H HN 0.737 nan 8.280 nan 0.000 0.607 0 H N -3.486 115.649 119.070 0.110 0.000 2.883 0 H HA 0.364 4.920 4.556 0.000 0.000 0.277 0 H C -0.535 174.799 175.328 0.010 0.000 1.451 0 H CA -1.210 54.853 56.048 0.025 0.000 1.157 0 H CB 1.273 31.034 29.762 -0.002 0.000 1.851 0 H HN 0.568 nan 8.280 nan 0.000 0.566 1 M N 0.724 120.384 119.600 0.100 0.000 2.625 1 M HA -0.085 4.395 4.480 0.000 0.000 0.198 1 M C -2.926 173.330 176.300 -0.073 0.000 0.799 1 M CA 0.041 55.344 55.300 0.005 0.000 0.606 1 M CB -0.952 31.649 32.600 0.001 0.000 1.610 1 M HN 0.732 nan 8.290 nan 0.000 0.842 2 P HA 0.559 nan 4.420 nan 0.000 0.287 2 P C -0.967 175.996 177.300 -0.561 0.000 1.788 2 P CA -0.551 62.387 63.100 -0.270 0.000 1.465 2 P CB 1.316 32.882 31.700 -0.222 0.000 1.239 3 V N 2.312 121.950 119.914 -0.460 0.000 3.109 3 V HA 0.952 5.072 4.120 0.000 0.000 0.317 3 V C -0.820 174.996 176.094 -0.464 0.000 1.074 3 V CA -0.582 61.411 62.300 -0.511 0.000 1.033 3 V CB 1.213 32.914 31.823 -0.203 0.000 1.111 3 V HN 0.501 nan 8.190 nan 0.000 0.458 4 F N 0.947 120.915 119.950 0.030 0.000 2.686 4 F HA 0.557 5.084 4.527 0.000 0.000 0.315 4 F C -0.100 175.803 175.800 0.171 0.000 1.088 4 F CA -0.317 57.730 58.000 0.078 0.000 1.034 4 F CB 0.308 39.354 39.000 0.077 0.000 1.280 4 F HN 0.935 nan 8.300 nan 0.000 0.463 5 H N -0.667 118.568 119.070 0.275 0.000 2.998 5 H HA 0.203 4.759 4.556 0.000 0.000 0.223 5 H C 0.368 175.768 175.328 0.120 0.000 0.906 5 H CA 0.470 56.626 56.048 0.180 0.000 1.014 5 H CB 0.630 30.480 29.762 0.148 0.000 1.389 5 H HN 0.644 nan 8.280 nan 0.000 0.467 6 T N 0.381 115.037 114.554 0.170 0.000 2.897 6 T HA 0.163 4.513 4.350 0.000 0.000 0.294 6 T C 1.085 175.811 174.700 0.044 0.000 1.004 6 T CA -0.465 61.619 62.100 -0.026 0.000 1.106 6 T CB 1.600 70.456 68.868 -0.021 0.000 0.949 6 T HN 0.417 nan 8.240 nan 0.000 0.520 7 R N 1.989 122.493 120.500 0.006 0.000 2.091 7 R HA -0.082 4.258 4.340 0.000 0.000 0.238 7 R C 2.376 178.685 176.300 0.016 0.000 1.136 7 R CA 2.179 58.280 56.100 0.002 0.000 0.959 7 R CB -0.591 29.705 30.300 -0.007 0.000 0.856 7 R HN 0.735 nan 8.270 nan 0.000 0.437 8 T N 1.004 115.574 114.554 0.027 0.000 2.701 8 T HA -0.068 4.282 4.350 0.000 0.000 0.263 8 T C 1.812 176.543 174.700 0.052 0.000 1.040 8 T CA 1.178 63.298 62.100 0.034 0.000 1.147 8 T CB -0.119 68.771 68.868 0.037 0.000 0.865 8 T HN 0.154 nan 8.240 nan 0.000 0.426 9 I N 1.060 121.679 120.570 0.081 0.000 2.248 9 I HA -0.223 3.947 4.170 0.000 0.000 0.248 9 I C 2.760 178.943 176.117 0.110 0.000 1.107 9 I CA 1.495 62.858 61.300 0.106 0.000 1.373 9 I CB -0.399 37.697 38.000 0.160 0.000 1.055 9 I HN 0.414 nan 8.210 nan 0.000 0.418 10 E N 1.000 121.263 120.200 0.104 0.000 2.028 10 E HA -0.215 4.135 4.350 0.000 0.000 0.191 10 E C 1.782 178.416 176.600 0.056 0.000 0.988 10 E CA 1.543 57.998 56.400 0.091 0.000 0.799 10 E CB -0.007 29.692 29.700 -0.002 0.000 0.755 10 E HN 0.432 nan 8.360 nan 0.000 0.447 11 S N -0.300 115.418 115.700 0.029 0.000 3.110 11 S HA 0.042 4.512 4.470 0.000 0.000 0.253 11 S C 1.109 175.724 174.600 0.025 0.000 1.074 11 S CA 0.081 58.292 58.200 0.018 0.000 1.201 11 S CB -0.530 62.674 63.200 0.006 0.000 0.889 11 S HN 0.342 nan 8.310 nan 0.000 0.490 12 I N -1.642 118.952 120.570 0.040 0.000 5.007 12 I HA 0.174 4.344 4.170 0.000 0.000 0.323 12 I C 1.195 177.336 176.117 0.041 0.000 1.195 12 I CA 0.101 61.421 61.300 0.034 0.000 1.407 12 I CB 0.310 38.329 38.000 0.032 0.000 1.544 12 I HN 0.247 nan 8.210 nan 0.000 0.505 13 L N -0.072 121.190 121.223 0.066 0.000 2.701 13 L HA 0.274 4.614 4.340 0.000 0.000 0.238 13 L C 2.084 179.011 176.870 0.095 0.000 1.106 13 L CA 0.131 55.014 54.840 0.072 0.000 0.898 13 L CB -0.083 42.026 42.059 0.084 0.000 1.188 13 L HN 0.035 nan 8.230 nan 0.000 0.508 14 E N 1.824 122.087 120.200 0.105 0.000 2.038 14 E HA -0.146 4.204 4.350 0.000 0.000 0.195 14 E C -0.625 176.022 176.600 0.078 0.000 1.000 14 E CA 1.919 58.387 56.400 0.113 0.000 0.803 14 E CB -1.092 28.648 29.700 0.066 0.000 0.750 14 E HN 0.225 nan 8.360 nan 0.000 0.448 15 P HA -0.174 nan 4.420 nan 0.000 0.210 15 P C 1.461 178.779 177.300 0.030 0.000 1.185 15 P CA 2.110 65.227 63.100 0.028 0.000 0.924 15 P CB -0.238 31.470 31.700 0.014 0.000 0.786 16 V N -0.977 118.952 119.914 0.025 0.000 2.794 16 V HA -0.252 3.868 4.120 0.000 0.000 0.260 16 V C 2.276 178.388 176.094 0.030 0.000 1.103 16 V CA 1.890 64.201 62.300 0.018 0.000 1.125 16 V CB -2.226 29.604 31.823 0.010 0.000 0.702 16 V HN 0.101 nan 8.190 nan 0.000 0.494 17 A N -0.200 122.652 122.820 0.054 0.000 1.855 17 A HA -0.188 4.132 4.320 0.000 0.000 0.213 17 A C 2.310 179.944 177.584 0.083 0.000 1.195 17 A CA 1.532 53.612 52.037 0.072 0.000 0.610 17 A CB -0.492 18.581 19.000 0.121 0.000 0.837 17 A HN 0.510 nan 8.150 nan 0.000 0.444 18 Q N -0.842 119.012 119.800 0.091 0.000 2.167 18 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 18 Q C 2.194 178.261 176.000 0.113 0.000 0.970 18 Q CA 1.488 57.356 55.803 0.108 0.000 0.855 18 Q CB -0.099 28.695 28.738 0.093 0.000 0.911 18 Q HN 0.783 nan 8.270 nan 0.000 0.438 19 Q N -0.007 119.829 119.800 0.061 0.000 2.050 19 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 19 Q C 2.043 178.080 176.000 0.062 0.000 0.980 19 Q CA 1.516 57.342 55.803 0.038 0.000 0.840 19 Q CB 0.037 28.777 28.738 0.003 0.000 0.898 19 Q HN 0.466 nan 8.270 nan 0.000 0.424 20 I N 0.262 120.857 120.570 0.041 0.000 2.202 20 I HA -0.242 3.928 4.170 0.000 0.000 0.242 20 I C 2.532 178.656 176.117 0.011 0.000 1.091 20 I CA 1.531 62.838 61.300 0.012 0.000 1.368 20 I CB -0.979 37.015 38.000 -0.009 0.000 1.058 20 I HN 0.294 nan 8.210 nan 0.000 0.410 21 S N -0.326 115.416 115.700 0.069 0.000 2.423 21 S HA -0.235 4.235 4.470 0.000 0.000 0.231 21 S C 2.059 176.749 174.600 0.149 0.000 1.014 21 S CA 0.971 59.246 58.200 0.125 0.000 0.965 21 S CB -0.722 62.620 63.200 0.237 0.000 0.785 21 S HN 0.478 nan 8.310 nan 0.000 0.495 22 H N 0.893 119.999 119.070 0.059 0.000 2.470 22 H HA 0.265 4.821 4.556 0.000 0.000 0.289 22 H C 1.807 177.154 175.328 0.031 0.000 1.033 22 H CA 0.948 57.031 56.048 0.058 0.000 1.331 22 H CB -0.117 29.669 29.762 0.041 0.000 1.414 22 H HN 0.387 nan 8.280 nan 0.000 0.545 23 L N 1.000 122.315 121.223 0.153 0.000 2.418 23 L HA -0.058 4.282 4.340 0.000 0.000 0.218 23 L C 1.955 178.817 176.870 -0.013 0.000 1.125 23 L CA 0.639 55.525 54.840 0.076 0.000 0.835 23 L CB 0.217 42.295 42.059 0.032 0.000 0.953 23 L HN 0.163 nan 8.230 nan 0.000 0.454 24 V N -5.331 114.541 119.914 -0.071 0.000 3.661 24 V HA 0.061 4.181 4.120 0.000 0.000 0.271 24 V C 1.909 177.978 176.094 -0.042 0.000 1.315 24 V CA 0.131 62.327 62.300 -0.174 0.000 1.072 24 V CB 0.196 31.763 31.823 -0.426 0.000 0.830 24 V HN 0.149 nan 8.190 nan 0.000 0.443 25 I N 1.322 121.927 120.570 0.057 0.000 2.530 25 I HA -0.117 4.053 4.170 0.000 0.000 0.257 25 I C 1.693 177.872 176.117 0.104 0.000 1.179 25 I CA 1.195 62.585 61.300 0.150 0.000 1.440 25 I CB 0.020 37.982 38.000 -0.062 0.000 1.087 25 I HN 0.295 nan 8.210 nan 0.000 0.440 26 M N 0.483 120.094 119.600 0.017 0.000 3.698 26 M HA -0.027 4.453 4.480 0.000 0.000 0.183 26 M C 0.334 176.646 176.300 0.021 0.000 1.633 26 M CA 0.888 56.198 55.300 0.016 0.000 1.740 26 M CB -1.470 31.128 32.600 -0.004 0.000 1.191 26 M HN 0.149 nan 8.290 nan 0.000 0.535 27 H N 2.193 121.300 119.070 0.063 0.000 2.813 27 H HA 0.113 4.669 4.556 0.000 0.000 0.312 27 H C 0.576 175.921 175.328 0.028 0.000 1.228 27 H CA 0.324 56.407 56.048 0.059 0.000 1.154 27 H CB -0.071 29.745 29.762 0.090 0.000 1.418 27 H HN 0.608 nan 8.280 nan 0.000 0.525 28 E N -1.019 119.244 120.200 0.106 0.000 2.276 28 E HA 0.030 4.380 4.350 0.000 0.000 0.193 28 E C 0.609 177.240 176.600 0.052 0.000 0.983 28 E CA -0.288 56.156 56.400 0.075 0.000 0.861 28 E CB 0.792 30.520 29.700 0.047 0.000 0.817 28 E HN 0.194 nan 8.360 nan 0.000 0.485 36 A N 2.695 125.519 122.820 0.007 0.000 2.263 36 A HA 0.853 5.173 4.320 0.000 0.000 0.318 36 A C -0.781 176.695 177.584 -0.180 0.000 1.111 36 A CA -0.680 51.204 52.037 -0.256 0.000 0.901 36 A CB 0.592 19.267 19.000 -0.542 0.000 1.280 36 A HN 0.515 nan 8.150 nan 0.000 0.503 37 I N 1.002 121.432 120.570 -0.233 0.000 2.509 37 I HA 0.447 4.617 4.170 0.000 0.000 0.293 37 I C -1.792 174.248 176.117 -0.127 0.000 1.020 37 I CA -2.305 58.914 61.300 -0.135 0.000 1.088 37 I CB 1.490 39.431 38.000 -0.099 0.000 1.267 37 I HN 0.537 nan 8.210 nan 0.000 0.430 38 P HA 0.067 nan 4.420 nan 0.000 0.323 38 P C -0.513 176.753 177.300 -0.058 0.000 1.319 38 P CA -0.200 62.860 63.100 -0.067 0.000 0.741 38 P CB 0.626 32.298 31.700 -0.047 0.000 1.545 39 D N 0.462 120.836 120.400 -0.043 0.000 2.467 39 D HA 0.107 4.747 4.640 0.000 0.000 0.220 39 D C 0.012 176.294 176.300 -0.030 0.000 1.103 39 D CA -0.426 53.553 54.000 -0.034 0.000 0.886 39 D CB 0.219 41.003 40.800 -0.028 0.000 1.025 39 D HN -0.056 nan 8.370 nan 0.000 0.514 40 L N 4.063 125.268 121.223 -0.031 0.000 2.715 40 L HA 0.072 4.412 4.340 0.000 0.000 0.238 40 L C 2.068 178.923 176.870 -0.026 0.000 1.212 40 L CA 0.369 55.191 54.840 -0.030 0.000 1.017 40 L CB -0.896 41.143 42.059 -0.034 0.000 1.269 40 L HN 0.381 nan 8.230 nan 0.000 0.452 41 T N -0.153 114.387 114.554 -0.022 0.000 2.770 41 T HA -0.044 4.306 4.350 0.000 0.000 0.263 41 T C 1.763 176.452 174.700 -0.018 0.000 1.039 41 T CA 1.383 63.472 62.100 -0.018 0.000 1.142 41 T CB 0.301 69.160 68.868 -0.015 0.000 0.868 41 T HN 0.438 nan 8.240 nan 0.000 0.435 42 A N 1.333 124.142 122.820 -0.018 0.000 2.235 42 A HA 0.129 4.449 4.320 0.000 0.000 0.208 42 A C -0.499 177.074 177.584 -0.019 0.000 1.172 42 A CA 0.336 52.363 52.037 -0.018 0.000 0.786 42 A CB -0.436 18.555 19.000 -0.016 0.000 0.804 42 A HN 0.490 nan 8.150 nan 0.000 0.479 43 P HA 0.224 nan 4.420 nan 0.000 0.298 43 P C 0.695 177.980 177.300 -0.026 0.000 1.310 43 P CA 0.275 63.361 63.100 -0.023 0.000 0.991 43 P CB 0.942 32.627 31.700 -0.024 0.000 1.512 44 V N 0.178 120.076 119.914 -0.028 0.000 3.644 44 V HA 0.176 4.296 4.120 0.000 0.000 0.267 44 V C 2.274 178.351 176.094 -0.028 0.000 1.277 44 V CA 1.364 63.645 62.300 -0.032 0.000 1.096 44 V CB -0.329 31.472 31.823 -0.037 0.000 0.828 44 V HN 0.035 nan 8.190 nan 0.000 0.446 45 A N 0.015 122.821 122.820 -0.023 0.000 2.067 45 A HA 0.187 4.507 4.320 0.000 0.000 0.217 45 A C 2.240 179.811 177.584 -0.021 0.000 1.156 45 A CA 1.450 53.475 52.037 -0.021 0.000 0.683 45 A CB -0.211 18.778 19.000 -0.018 0.000 0.808 45 A HN 0.502 nan 8.150 nan 0.000 0.455 46 A N -0.620 122.187 122.820 -0.022 0.000 1.975 46 A HA 0.160 4.480 4.320 0.000 0.000 0.215 46 A C 2.165 179.735 177.584 -0.023 0.000 1.170 46 A CA 1.233 53.257 52.037 -0.021 0.000 0.656 46 A CB -0.775 18.213 19.000 -0.020 0.000 0.821 46 A HN 0.908 nan 8.150 nan 0.000 0.449 47 V N -0.010 119.890 119.914 -0.025 0.000 2.626 47 V HA -0.235 3.885 4.120 0.000 0.000 0.252 47 V C 2.143 178.222 176.094 -0.025 0.000 1.067 47 V CA 2.665 64.950 62.300 -0.026 0.000 1.081 47 V CB -0.391 31.415 31.823 -0.030 0.000 0.686 47 V HN 0.745 nan 8.190 nan 0.000 0.468 48 Q N -0.594 119.191 119.800 -0.025 0.000 2.269 48 Q HA 0.040 4.380 4.340 0.000 0.000 0.201 48 Q C 2.075 178.061 176.000 -0.023 0.000 0.946 48 Q CA 1.210 56.999 55.803 -0.024 0.000 0.877 48 Q CB -0.146 28.578 28.738 -0.023 0.000 0.963 48 Q HN 0.766 nan 8.270 nan 0.000 0.472 49 A N 1.150 123.956 122.820 -0.023 0.000 1.821 49 A HA -0.038 4.282 4.320 0.000 0.000 0.215 49 A C 2.337 179.905 177.584 -0.027 0.000 1.214 49 A CA 1.519 53.541 52.037 -0.024 0.000 0.608 49 A CB -1.361 17.625 19.000 -0.023 0.000 0.862 49 A HN 0.512 nan 8.150 nan 0.000 0.448 50 A N -0.837 121.968 122.820 -0.026 0.000 1.948 50 A HA -0.091 4.229 4.320 0.000 0.000 0.220 50 A C 2.240 179.807 177.584 -0.028 0.000 1.177 50 A CA 1.967 53.987 52.037 -0.028 0.000 0.636 50 A CB -1.133 17.852 19.000 -0.025 0.000 0.815 50 A HN 0.503 nan 8.150 nan 0.000 0.449 51 V N -0.041 119.859 119.914 -0.024 0.000 2.469 51 V HA -0.230 3.890 4.120 0.000 0.000 0.251 51 V C 2.937 179.016 176.094 -0.025 0.000 1.064 51 V CA 2.452 64.741 62.300 -0.018 0.000 1.066 51 V CB -0.382 31.432 31.823 -0.014 0.000 0.667 51 V HN 0.804 nan 8.190 nan 0.000 0.461 52 S N 0.180 115.860 115.700 -0.033 0.000 2.357 52 S HA -0.184 4.286 4.470 0.000 0.000 0.221 52 S C 1.878 176.441 174.600 -0.062 0.000 1.031 52 S CA 1.542 59.715 58.200 -0.046 0.000 0.982 52 S CB -0.442 62.734 63.200 -0.040 0.000 0.853 52 S HN 0.662 nan 8.310 nan 0.000 0.458 53 N N 1.579 120.247 118.700 -0.052 0.000 2.149 53 N HA -0.075 4.665 4.740 0.000 0.000 0.188 53 N C 1.669 177.138 175.510 -0.069 0.000 1.019 53 N CA 1.244 54.259 53.050 -0.058 0.000 0.857 53 N CB -0.855 37.605 38.487 -0.046 0.000 0.997 53 N HN 0.376 nan 8.380 nan 0.000 0.426 54 L N 1.289 122.478 121.223 -0.057 0.000 1.970 54 L HA -0.144 4.196 4.340 0.000 0.000 0.212 54 L C 2.126 178.949 176.870 -0.079 0.000 1.071 54 L CA 1.399 56.209 54.840 -0.050 0.000 0.751 54 L CB -0.806 41.242 42.059 -0.018 0.000 0.889 54 L HN -0.062 nan 8.230 nan 0.000 0.432 55 V N 0.274 120.124 119.914 -0.107 0.000 2.453 55 V HA -0.329 3.791 4.120 0.000 0.000 0.252 55 V C 2.693 178.557 176.094 -0.384 0.000 1.068 55 V CA 2.157 64.278 62.300 -0.298 0.000 1.070 55 V CB -1.286 30.387 31.823 -0.251 0.000 0.664 55 V HN 0.581 nan 8.190 nan 0.000 0.461 56 R N 0.739 121.110 120.500 -0.215 0.000 2.075 56 R HA -0.136 4.204 4.340 0.000 0.000 0.230 56 R C 2.175 178.384 176.300 -0.150 0.000 1.140 56 R CA 2.288 58.284 56.100 -0.174 0.000 0.928 56 R CB -0.555 29.679 30.300 -0.109 0.000 0.834 56 R HN 0.380 nan 8.270 nan 0.000 0.429 57 V N 0.903 120.753 119.914 -0.108 0.000 2.867 57 V HA -0.096 4.024 4.120 0.000 0.000 0.260 57 V C 2.254 178.313 176.094 -0.059 0.000 1.099 57 V CA 1.725 63.981 62.300 -0.074 0.000 1.122 57 V CB -0.506 31.277 31.823 -0.068 0.000 0.708 57 V HN 0.706 nan 8.190 nan 0.000 0.490 58 G N -0.597 108.148 108.800 -0.091 0.000 2.492 58 G HA2 -0.081 3.879 3.960 0.000 0.000 0.214 58 G HA3 -0.081 3.879 3.960 0.000 0.000 0.214 58 G C 1.601 176.492 174.900 -0.014 0.000 1.147 58 G CA 0.029 45.141 45.100 0.021 0.000 0.809 58 G HN 0.438 nan 8.290 nan 0.000 0.533 59 K N 0.500 120.712 120.400 -0.313 0.000 2.296 59 K HA -0.004 4.316 4.320 0.000 0.000 0.200 59 K C 2.373 178.939 176.600 -0.057 0.000 1.048 59 K CA 1.241 57.374 56.287 -0.257 0.000 0.966 59 K CB 0.207 32.469 32.500 -0.398 0.000 0.754 59 K HN 0.521 nan 8.250 nan 0.000 0.466 60 E N 0.099 120.271 120.200 -0.046 0.000 2.086 60 E HA -0.079 4.271 4.350 0.000 0.000 0.190 60 E C 1.794 178.416 176.600 0.037 0.000 0.975 60 E CA 1.238 57.634 56.400 -0.007 0.000 0.813 60 E CB -0.631 29.059 29.700 -0.018 0.000 0.768 60 E HN -0.175 nan 8.360 nan 0.000 0.457 61 T N -0.319 114.275 114.554 0.066 0.000 2.929 61 T HA -0.054 4.296 4.350 0.000 0.000 0.271 61 T C 1.405 176.176 174.700 0.118 0.000 1.085 61 T CA 1.086 63.255 62.100 0.115 0.000 1.125 61 T CB -0.265 68.715 68.868 0.187 0.000 0.874 61 T HN 0.104 nan 8.240 nan 0.000 0.494 62 V N 0.913 120.903 119.914 0.125 0.000 3.623 62 V HA 0.136 4.256 4.120 0.000 0.000 0.271 62 V C 1.562 177.702 176.094 0.077 0.000 1.248 62 V CA 0.873 63.246 62.300 0.123 0.000 1.156 62 V CB -0.153 31.788 31.823 0.197 0.000 0.870 62 V HN 0.389 nan 8.190 nan 0.000 0.453 63 Q N -0.993 118.842 119.800 0.057 0.000 2.189 63 Q HA 0.138 4.479 4.340 0.000 0.000 0.223 63 Q C 1.640 177.659 176.000 0.031 0.000 0.828 63 Q CA 0.944 56.769 55.803 0.037 0.000 0.967 63 Q CB 1.281 30.034 28.738 0.024 0.000 1.139 63 Q HN 0.839 nan 8.270 nan 0.000 0.497 64 T N -3.008 111.568 114.554 0.037 0.000 3.571 64 T HA 0.097 4.447 4.350 0.000 0.000 0.217 64 T C 0.899 175.614 174.700 0.025 0.000 0.925 64 T CA 0.119 62.237 62.100 0.030 0.000 1.376 64 T CB -0.635 68.254 68.868 0.035 0.000 1.375 64 T HN -0.112 nan 8.240 nan 0.000 0.404 65 T N 3.268 117.839 114.554 0.029 0.000 2.778 65 T HA 0.044 4.394 4.350 0.000 0.000 0.282 65 T C 0.891 175.594 174.700 0.005 0.000 0.983 65 T CA 0.170 62.276 62.100 0.009 0.000 1.193 65 T CB 0.302 69.168 68.868 -0.003 0.000 0.938 65 T HN 0.438 nan 8.240 nan 0.000 0.523 66 E N 1.895 122.094 120.200 -0.001 0.000 2.526 66 E HA -0.090 4.260 4.350 0.000 0.000 0.198 66 E C 0.411 177.005 176.600 -0.009 0.000 1.091 66 E CA -0.029 56.371 56.400 0.000 0.000 0.880 66 E CB 0.096 29.797 29.700 0.002 0.000 0.873 66 E HN 0.594 nan 8.360 nan 0.000 0.527 67 D N 2.478 122.862 120.400 -0.026 0.000 2.426 67 D HA -0.086 4.554 4.640 0.000 0.000 0.271 67 D C 1.124 177.400 176.300 -0.041 0.000 1.376 67 D CA 0.174 54.146 54.000 -0.047 0.000 1.149 67 D CB 0.450 41.202 40.800 -0.080 0.000 1.118 67 D HN 0.102 nan 8.370 nan 0.000 0.529 68 Q N 2.199 121.986 119.800 -0.021 0.000 2.047 68 Q HA -0.226 4.114 4.340 0.000 0.000 0.211 68 Q C 2.111 178.085 176.000 -0.043 0.000 1.005 68 Q CA 1.416 57.215 55.803 -0.006 0.000 0.866 68 Q CB -0.329 28.430 28.738 0.035 0.000 0.938 68 Q HN 0.629 nan 8.270 nan 0.000 0.414 69 I N 0.424 120.936 120.570 -0.096 0.000 2.623 69 I HA -0.229 3.941 4.170 0.000 0.000 0.261 69 I C 2.283 178.290 176.117 -0.183 0.000 1.204 69 I CA 0.968 62.140 61.300 -0.213 0.000 1.444 69 I CB -0.843 36.938 38.000 -0.365 0.000 1.094 69 I HN 0.121 nan 8.210 nan 0.000 0.451 70 L N 0.217 121.368 121.223 -0.121 0.000 2.189 70 L HA 0.085 4.425 4.340 0.000 0.000 0.199 70 L C 2.302 179.140 176.870 -0.053 0.000 1.074 70 L CA 1.003 55.789 54.840 -0.090 0.000 0.783 70 L CB -0.316 41.702 42.059 -0.067 0.000 0.955 70 L HN -0.150 nan 8.230 nan 0.000 0.460 71 K N 0.253 120.639 120.400 -0.024 0.000 2.362 71 K HA -0.202 4.118 4.320 0.000 0.000 0.202 71 K C 1.889 178.485 176.600 -0.007 0.000 1.045 71 K CA 1.849 58.141 56.287 0.009 0.000 0.936 71 K CB -0.060 32.451 32.500 0.019 0.000 0.747 71 K HN 0.551 nan 8.250 nan 0.000 0.467 72 R N -1.866 118.610 120.500 -0.041 0.000 2.344 72 R HA 0.174 4.514 4.340 0.000 0.000 0.209 72 R C 0.822 177.065 176.300 -0.096 0.000 0.886 72 R CA 0.496 56.567 56.100 -0.048 0.000 1.040 72 R CB 0.207 30.490 30.300 -0.028 0.000 1.114 72 R HN -0.092 nan 8.270 nan 0.000 0.547 73 D N 0.136 120.458 120.400 -0.129 0.000 2.366 73 D HA 0.148 4.788 4.640 0.000 0.000 0.205 73 D C 1.585 177.756 176.300 -0.215 0.000 1.022 73 D CA 0.595 54.498 54.000 -0.163 0.000 0.868 73 D CB 0.260 40.956 40.800 -0.173 0.000 0.953 73 D HN 0.177 nan 8.370 nan 0.000 0.514 74 M N 0.723 120.180 119.600 -0.238 0.000 2.098 74 M HA -0.032 4.448 4.480 0.000 0.000 0.262 74 M C -0.866 174.844 176.300 -0.983 0.000 1.072 74 M CA 1.304 56.330 55.300 -0.458 0.000 1.133 74 M CB -1.197 31.280 32.600 -0.204 0.000 1.344 74 M HN -0.087 nan 8.290 nan 0.000 0.414 75 P HA -0.170 nan 4.420 nan 0.000 0.216 75 P C -1.463 175.615 177.300 -0.371 0.000 1.167 75 P CA 2.139 64.998 63.100 -0.402 0.000 0.914 75 P CB -1.935 29.728 31.700 -0.062 0.000 0.793 76 P HA -0.162 nan 4.420 nan 0.000 0.218 76 P C 1.615 178.804 177.300 -0.185 0.000 1.146 76 P CA 2.281 65.287 63.100 -0.157 0.000 0.820 76 P CB -0.698 30.923 31.700 -0.131 0.000 0.778 77 A N -0.885 121.731 122.820 -0.339 0.000 1.855 77 A HA -0.173 4.147 4.320 0.000 0.000 0.215 77 A C 1.831 179.340 177.584 -0.125 0.000 1.191 77 A CA 1.387 53.264 52.037 -0.267 0.000 0.613 77 A CB -1.761 17.032 19.000 -0.346 0.000 0.829 77 A HN 0.054 nan 8.150 nan 0.000 0.442 78 F N 0.013 119.957 119.950 -0.009 0.000 2.192 78 F HA -0.168 4.359 4.527 0.000 0.000 0.301 78 F C 1.926 177.720 175.800 -0.009 0.000 1.079 78 F CA 0.500 58.494 58.000 -0.010 0.000 1.303 78 F CB -1.089 37.907 39.000 -0.007 0.000 1.024 78 F HN 0.093 nan 8.300 nan 0.000 0.494 79 I N 0.130 120.769 120.570 0.115 0.000 2.202 79 I HA -0.227 3.943 4.170 0.000 0.000 0.242 79 I C 2.438 178.579 176.117 0.039 0.000 1.091 79 I CA 1.234 62.573 61.300 0.065 0.000 1.368 79 I CB -0.915 37.101 38.000 0.026 0.000 1.058 79 I HN 0.002 nan 8.210 nan 0.000 0.410 80 K N 0.388 120.796 120.400 0.013 0.000 1.987 80 K HA -0.204 4.116 4.320 0.000 0.000 0.216 80 K C 2.124 178.733 176.600 0.015 0.000 1.051 80 K CA 2.493 58.782 56.287 0.003 0.000 0.942 80 K CB -0.252 32.237 32.500 -0.018 0.000 0.722 80 K HN 0.298 nan 8.250 nan 0.000 0.444 81 V N -0.950 118.983 119.914 0.031 0.000 2.490 81 V HA -0.204 3.916 4.120 0.000 0.000 0.250 81 V C 1.931 178.044 176.094 0.030 0.000 1.061 81 V CA 1.851 64.170 62.300 0.032 0.000 1.064 81 V CB -0.703 31.153 31.823 0.055 0.000 0.670 81 V HN 0.242 nan 8.190 nan 0.000 0.461 82 E N 2.245 122.475 120.200 0.050 0.000 2.013 82 E HA -0.197 4.153 4.350 0.000 0.000 0.202 82 E C 2.166 178.778 176.600 0.021 0.000 1.018 82 E CA 2.250 58.674 56.400 0.040 0.000 0.834 82 E CB -0.454 29.280 29.700 0.056 0.000 0.770 82 E HN 0.779 nan 8.360 nan 0.000 0.459 83 N N 0.352 119.065 118.700 0.022 0.000 2.188 83 N HA -0.130 4.610 4.740 0.000 0.000 0.184 83 N C 1.646 177.157 175.510 0.002 0.000 1.018 83 N CA 1.237 54.297 53.050 0.017 0.000 0.858 83 N CB -0.601 37.900 38.487 0.023 0.000 0.989 83 N HN 0.203 nan 8.380 nan 0.000 0.426 84 A N 0.597 123.414 122.820 -0.005 0.000 2.076 84 A HA -0.162 4.158 4.320 0.000 0.000 0.220 84 A C 2.599 180.154 177.584 -0.049 0.000 1.160 84 A CA 1.365 53.385 52.037 -0.028 0.000 0.653 84 A CB -1.000 17.985 19.000 -0.024 0.000 0.801 84 A HN 0.508 nan 8.150 nan 0.000 0.455 85 C N -1.143 118.139 119.300 -0.031 0.000 2.538 85 C HA -0.008 4.452 4.460 0.000 0.000 0.281 85 C C 3.183 178.148 174.990 -0.041 0.000 1.320 85 C CA 1.787 60.782 59.018 -0.038 0.000 1.714 85 C CB -1.066 26.662 27.740 -0.020 0.000 2.095 85 C HN 0.746 nan 8.230 nan 0.000 0.497 86 T N 0.059 114.602 114.554 -0.019 0.000 2.822 86 T HA -0.237 4.113 4.350 0.000 0.000 0.270 86 T C 1.635 176.329 174.700 -0.010 0.000 1.064 86 T CA 2.037 64.135 62.100 -0.003 0.000 1.131 86 T CB -0.510 68.369 68.868 0.019 0.000 0.858 86 T HN 0.751 nan 8.240 nan 0.000 0.483 87 K N 0.437 120.802 120.400 -0.059 0.000 2.044 87 K HA 0.219 4.539 4.320 0.000 0.000 0.204 87 K C 2.462 178.872 176.600 -0.317 0.000 1.049 87 K CA 0.819 56.991 56.287 -0.192 0.000 0.945 87 K CB -0.411 31.913 32.500 -0.293 0.000 0.724 87 K HN 0.230 nan 8.250 nan 0.000 0.440 88 L N 1.737 122.826 121.223 -0.223 0.000 1.990 88 L HA -0.219 4.121 4.340 0.000 0.000 0.213 88 L C 2.588 179.387 176.870 -0.118 0.000 1.072 88 L CA 1.928 56.660 54.840 -0.180 0.000 0.755 88 L CB -0.593 41.398 42.059 -0.114 0.000 0.889 88 L HN 0.137 nan 8.230 nan 0.000 0.432 89 V N -2.858 117.012 119.914 -0.072 0.000 2.427 89 V HA -0.260 3.860 4.120 0.000 0.000 0.248 89 V C 2.340 178.428 176.094 -0.010 0.000 1.051 89 V CA 1.765 64.044 62.300 -0.035 0.000 1.048 89 V CB -0.865 30.946 31.823 -0.020 0.000 0.666 89 V HN 0.414 nan 8.190 nan 0.000 0.456 90 Q N 1.441 121.246 119.800 0.008 0.000 2.123 90 Q HA 0.056 4.396 4.340 0.000 0.000 0.199 90 Q C 2.176 178.264 176.000 0.147 0.000 0.966 90 Q CA 2.277 58.134 55.803 0.091 0.000 0.845 90 Q CB -0.809 28.031 28.738 0.169 0.000 0.907 90 Q HN 0.704 nan 8.270 nan 0.000 0.439 91 A N 0.458 123.307 122.820 0.048 0.000 1.902 91 A HA -0.050 4.270 4.320 0.000 0.000 0.217 91 A C 2.297 179.914 177.584 0.056 0.000 1.181 91 A CA 1.820 53.902 52.037 0.075 0.000 0.623 91 A CB -1.236 17.585 19.000 -0.299 0.000 0.818 91 A HN 0.519 nan 8.150 nan 0.000 0.443 92 A N -1.045 121.773 122.820 -0.005 0.000 2.084 92 A HA -0.228 4.092 4.320 0.000 0.000 0.221 92 A C 2.072 179.663 177.584 0.011 0.000 1.161 92 A CA 1.828 53.861 52.037 -0.006 0.000 0.653 92 A CB -0.457 18.530 19.000 -0.022 0.000 0.802 92 A HN 0.698 nan 8.150 nan 0.000 0.457 93 Q N -1.572 118.247 119.800 0.033 0.000 1.994 93 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 93 Q C 2.058 178.078 176.000 0.034 0.000 0.976 93 Q CA 1.581 57.403 55.803 0.031 0.000 0.828 93 Q CB -0.191 28.570 28.738 0.039 0.000 0.894 93 Q HN 0.633 nan 8.270 nan 0.000 0.432 94 M N 0.182 119.817 119.600 0.058 0.000 2.260 94 M HA -0.203 4.277 4.480 0.000 0.000 0.261 94 M C 1.716 178.036 176.300 0.033 0.000 1.066 94 M CA 1.363 56.693 55.300 0.049 0.000 1.082 94 M CB -0.050 32.591 32.600 0.068 0.000 1.388 94 M HN 0.183 nan 8.290 nan 0.000 0.419 95 L N -1.317 119.922 121.223 0.027 0.000 2.209 95 L HA -0.135 4.205 4.340 0.000 0.000 0.207 95 L C 2.473 179.328 176.870 -0.024 0.000 1.094 95 L CA 1.002 55.839 54.840 -0.005 0.000 0.790 95 L CB -0.593 41.459 42.059 -0.013 0.000 0.932 95 L HN 0.400 nan 8.230 nan 0.000 0.447 96 Q N 0.403 120.196 119.800 -0.012 0.000 2.096 96 Q HA -0.164 4.176 4.340 0.000 0.000 0.197 96 Q C 2.243 178.238 176.000 -0.009 0.000 0.964 96 Q CA 1.838 57.631 55.803 -0.016 0.000 0.838 96 Q CB 0.077 28.810 28.738 -0.009 0.000 0.906 96 Q HN 0.448 nan 8.270 nan 0.000 0.444 97 S N -0.603 115.099 115.700 0.003 0.000 2.515 97 S HA -0.059 4.411 4.470 0.000 0.000 0.231 97 S C 0.184 174.793 174.600 0.016 0.000 0.987 97 S CA 0.719 58.925 58.200 0.010 0.000 0.936 97 S CB 0.242 63.450 63.200 0.014 0.000 0.766 97 S HN 0.526 nan 8.310 nan 0.000 0.528 98 D N 0.392 120.798 120.400 0.010 0.000 2.219 98 D HA 0.094 4.734 4.640 0.000 0.000 0.191 98 D C -3.288 173.004 176.300 -0.015 0.000 1.272 98 D CA -0.776 53.239 54.000 0.025 0.000 0.873 98 D CB 1.763 42.596 40.800 0.055 0.000 1.730 98 D HN 0.024 nan 8.370 nan 0.000 0.519 99 P HA 0.196 nan 4.420 nan 0.000 0.249 99 P C 0.064 177.153 177.300 -0.351 0.000 1.583 99 P CA 0.010 62.976 63.100 -0.224 0.000 0.988 99 P CB -0.502 31.016 31.700 -0.303 0.000 1.530 100 Y N -0.942 119.362 120.300 0.006 0.000 2.426 100 Y HA 0.115 4.665 4.550 0.000 0.000 0.249 100 Y C 1.486 177.388 175.900 0.004 0.000 1.103 100 Y CA -0.290 57.812 58.100 0.004 0.000 1.256 100 Y CB 0.529 38.990 38.460 0.002 0.000 1.208 100 Y HN -0.066 nan 8.280 nan 0.000 0.519 101 S N 0.686 116.461 115.700 0.126 0.000 2.546 101 S HA -0.004 4.466 4.470 0.000 0.000 0.290 101 S C 1.092 175.730 174.600 0.064 0.000 1.262 101 S CA -0.245 58.003 58.200 0.081 0.000 1.083 101 S CB 0.851 64.084 63.200 0.055 0.000 0.859 101 S HN 0.165 nan 8.310 nan 0.000 0.495 102 V N 6.499 126.445 119.914 0.054 0.000 2.788 102 V HA 0.048 4.168 4.120 0.000 0.000 0.251 102 V C -0.605 175.509 176.094 0.033 0.000 1.068 102 V CA 0.922 63.245 62.300 0.039 0.000 1.090 102 V CB -1.173 30.666 31.823 0.028 0.000 0.710 102 V HN 0.751 nan 8.190 nan 0.000 0.467 103 P HA -0.066 nan 4.420 nan 0.000 0.221 103 P C 1.599 178.951 177.300 0.086 0.000 1.150 103 P CA 1.752 64.870 63.100 0.030 0.000 0.800 103 P CB 0.133 31.828 31.700 -0.009 0.000 0.787 104 A N 1.308 124.186 122.820 0.096 0.000 1.873 104 A HA -0.176 4.144 4.320 0.000 0.000 0.215 104 A C 2.513 180.170 177.584 0.122 0.000 1.186 104 A CA 1.872 54.013 52.037 0.172 0.000 0.616 104 A CB -1.204 17.869 19.000 0.122 0.000 0.823 104 A HN 0.131 nan 8.150 nan 0.000 0.442 105 R N 0.396 120.933 120.500 0.061 0.000 2.103 105 R HA -0.188 4.152 4.340 0.000 0.000 0.242 105 R C 1.086 177.397 176.300 0.019 0.000 1.142 105 R CA 2.356 58.471 56.100 0.025 0.000 0.960 105 R CB -0.570 29.738 30.300 0.013 0.000 0.858 105 R HN 0.433 nan 8.270 nan 0.000 0.439 106 D N -0.589 119.834 120.400 0.040 0.000 2.137 106 D HA -0.150 4.490 4.640 0.000 0.000 0.202 106 D C 1.716 178.063 176.300 0.079 0.000 0.970 106 D CA 1.235 55.252 54.000 0.030 0.000 0.837 106 D CB -0.601 40.214 40.800 0.024 0.000 0.981 106 D HN 0.386 nan 8.370 nan 0.000 0.475 107 Y N 1.419 121.704 120.300 -0.025 0.000 2.165 107 Y HA -0.193 4.357 4.550 0.000 0.000 0.286 107 Y C 2.249 178.136 175.900 -0.023 0.000 1.155 107 Y CA 0.907 58.994 58.100 -0.021 0.000 1.164 107 Y CB -0.042 38.409 38.460 -0.014 0.000 0.978 107 Y HN -0.100 nan 8.280 nan 0.000 0.513 108 L N 0.432 121.599 121.223 -0.093 0.000 1.989 108 L HA -0.270 4.070 4.340 0.000 0.000 0.211 108 L C 2.309 179.089 176.870 -0.150 0.000 1.071 108 L CA 2.059 56.788 54.840 -0.185 0.000 0.749 108 L CB -0.704 41.304 42.059 -0.085 0.000 0.890 108 L HN 0.429 nan 8.230 nan 0.000 0.431 109 I N -0.211 120.308 120.570 -0.085 0.000 2.163 109 I HA -0.364 3.806 4.170 0.000 0.000 0.243 109 I C 2.209 178.276 176.117 -0.084 0.000 1.085 109 I CA 1.786 63.040 61.300 -0.075 0.000 1.347 109 I CB -0.566 37.396 38.000 -0.065 0.000 1.044 109 I HN 0.314 nan 8.210 nan 0.000 0.408 110 D N 1.107 121.461 120.400 -0.075 0.000 2.133 110 D HA -0.158 4.482 4.640 0.000 0.000 0.195 110 D C 2.209 178.455 176.300 -0.091 0.000 0.997 110 D CA 1.722 55.686 54.000 -0.061 0.000 0.840 110 D CB -0.275 40.524 40.800 -0.001 0.000 0.947 110 D HN 0.313 nan 8.370 nan 0.000 0.452 111 G N -0.908 107.792 108.800 -0.167 0.000 2.422 111 G HA2 -0.212 3.748 3.960 0.000 0.000 0.218 111 G HA3 -0.212 3.748 3.960 0.000 0.000 0.218 111 G C 1.813 176.644 174.900 -0.115 0.000 1.146 111 G CA 1.003 45.998 45.100 -0.176 0.000 0.769 111 G HN 0.271 nan 8.290 nan 0.000 0.547 112 S N 0.081 115.717 115.700 -0.107 0.000 2.368 112 S HA -0.033 4.437 4.470 0.000 0.000 0.224 112 S C 2.275 176.841 174.600 -0.056 0.000 1.029 112 S CA 0.715 58.871 58.200 -0.073 0.000 0.988 112 S CB -0.158 63.002 63.200 -0.066 0.000 0.838 112 S HN 0.327 nan 8.310 nan 0.000 0.462 113 R N 0.728 121.193 120.500 -0.059 0.000 2.249 113 R HA -0.057 4.283 4.340 0.000 0.000 0.230 113 R C 2.258 178.532 176.300 -0.043 0.000 1.121 113 R CA 1.023 57.094 56.100 -0.049 0.000 0.997 113 R CB -0.470 29.797 30.300 -0.056 0.000 0.867 113 R HN 0.477 nan 8.270 nan 0.000 0.465 114 G N 0.776 109.549 108.800 -0.045 0.000 2.456 114 G HA2 -0.163 3.797 3.960 0.000 0.000 0.213 114 G HA3 -0.163 3.797 3.960 0.000 0.000 0.213 114 G C 1.332 176.215 174.900 -0.027 0.000 1.215 114 G CA 0.406 45.485 45.100 -0.035 0.000 0.805 114 G HN 0.162 nan 8.290 nan 0.000 0.537 115 I N 0.544 121.097 120.570 -0.028 0.000 2.315 115 I HA -0.157 4.013 4.170 0.000 0.000 0.251 115 I C 2.598 178.707 176.117 -0.013 0.000 1.125 115 I CA 0.755 62.044 61.300 -0.017 0.000 1.392 115 I CB -0.678 37.309 38.000 -0.022 0.000 1.065 115 I HN 0.137 nan 8.210 nan 0.000 0.424 116 L N 1.046 122.258 121.223 -0.019 0.000 1.993 116 L HA -0.136 4.204 4.340 0.000 0.000 0.206 116 L C 2.769 179.628 176.870 -0.017 0.000 1.074 116 L CA 2.227 57.059 54.840 -0.013 0.000 0.746 116 L CB -1.145 40.905 42.059 -0.014 0.000 0.896 116 L HN 0.171 nan 8.230 nan 0.000 0.435 117 S N -0.633 115.050 115.700 -0.030 0.000 2.400 117 S HA -0.117 4.353 4.470 0.000 0.000 0.232 117 S C 1.968 176.547 174.600 -0.034 0.000 1.025 117 S CA 1.282 59.458 58.200 -0.040 0.000 0.993 117 S CB -0.728 62.444 63.200 -0.046 0.000 0.808 117 S HN 0.661 nan 8.310 nan 0.000 0.478 118 G N -0.362 108.424 108.800 -0.024 0.000 2.396 118 G HA2 -0.075 3.885 3.960 0.000 0.000 0.214 118 G HA3 -0.075 3.885 3.960 0.000 0.000 0.214 118 G C 1.511 176.406 174.900 -0.009 0.000 1.166 118 G CA 1.164 46.253 45.100 -0.019 0.000 0.793 118 G HN 0.527 nan 8.290 nan 0.000 0.533 119 T N 0.440 114.994 114.554 0.001 0.000 2.951 119 T HA -0.068 4.282 4.350 0.000 0.000 0.268 119 T C 2.656 177.362 174.700 0.010 0.000 1.073 119 T CA 1.476 63.583 62.100 0.012 0.000 1.134 119 T CB -0.225 68.649 68.868 0.011 0.000 0.884 119 T HN 0.326 nan 8.240 nan 0.000 0.479 120 S N 1.323 117.024 115.700 0.002 0.000 2.351 120 S HA -0.189 4.281 4.470 0.000 0.000 0.220 120 S C 1.736 176.334 174.600 -0.003 0.000 1.035 120 S CA 1.893 60.096 58.200 0.006 0.000 1.031 120 S CB -0.548 62.643 63.200 -0.016 0.000 0.928 120 S HN 0.470 nan 8.310 nan 0.000 0.433 121 D N 1.581 121.962 120.400 -0.031 0.000 2.123 121 D HA -0.091 4.549 4.640 0.000 0.000 0.196 121 D C 2.056 178.339 176.300 -0.029 0.000 0.992 121 D CA 0.704 54.674 54.000 -0.050 0.000 0.833 121 D CB -0.689 40.065 40.800 -0.077 0.000 0.954 121 D HN 0.289 nan 8.370 nan 0.000 0.455 122 L N 0.948 122.161 121.223 -0.018 0.000 1.997 122 L HA -0.188 4.152 4.340 0.000 0.000 0.216 122 L C 2.209 179.120 176.870 0.068 0.000 1.074 122 L CA 1.552 56.400 54.840 0.013 0.000 0.763 122 L CB -0.808 41.276 42.059 0.042 0.000 0.890 122 L HN 0.098 nan 8.230 nan 0.000 0.434 123 L N -0.941 120.321 121.223 0.065 0.000 2.044 123 L HA -0.220 4.120 4.340 0.000 0.000 0.205 123 L C 2.717 179.692 176.870 0.176 0.000 1.075 123 L CA 1.113 56.022 54.840 0.116 0.000 0.747 123 L CB -0.661 41.449 42.059 0.084 0.000 0.903 123 L HN 0.322 nan 8.230 nan 0.000 0.435 124 L N -0.316 120.973 121.223 0.111 0.000 2.021 124 L HA -0.265 4.075 4.340 0.000 0.000 0.215 124 L C 2.461 179.378 176.870 0.079 0.000 1.074 124 L CA 2.153 57.050 54.840 0.094 0.000 0.760 124 L CB -0.638 41.393 42.059 -0.046 0.000 0.889 124 L HN 0.132 nan 8.230 nan 0.000 0.433 125 T N -0.385 114.192 114.554 0.037 0.000 2.643 125 T HA -0.248 4.102 4.350 0.000 0.000 0.264 125 T C 1.518 176.251 174.700 0.054 0.000 1.045 125 T CA 1.899 64.001 62.100 0.003 0.000 1.155 125 T CB -0.559 68.285 68.868 -0.039 0.000 0.863 125 T HN 0.527 nan 8.240 nan 0.000 0.420 126 F N 1.794 121.734 119.950 -0.017 0.000 2.287 126 F HA -0.137 4.390 4.527 0.000 0.000 0.301 126 F C 1.794 177.599 175.800 0.009 0.000 1.069 126 F CA 1.385 59.385 58.000 0.000 0.000 1.372 126 F CB -0.273 38.739 39.000 0.020 0.000 1.056 126 F HN 0.160 nan 8.300 nan 0.000 0.523 127 D N -0.172 120.311 120.400 0.139 0.000 2.144 127 D HA -0.137 4.503 4.640 0.000 0.000 0.207 127 D C 2.058 178.339 176.300 -0.032 0.000 0.970 127 D CA 1.328 55.372 54.000 0.075 0.000 0.853 127 D CB -0.138 40.780 40.800 0.197 0.000 1.007 127 D HN 0.384 nan 8.370 nan 0.000 0.469 128 E N 0.455 120.657 120.200 0.004 0.000 2.171 128 E HA -0.232 4.118 4.350 0.000 0.000 0.197 128 E C 2.024 178.555 176.600 -0.114 0.000 0.997 128 E CA 1.044 57.423 56.400 -0.036 0.000 0.810 128 E CB -0.231 29.434 29.700 -0.059 0.000 0.738 128 E HN 0.363 nan 8.360 nan 0.000 0.467 129 A N 1.603 124.321 122.820 -0.171 0.000 1.969 129 A HA -0.168 4.152 4.320 0.000 0.000 0.218 129 A C 2.029 179.474 177.584 -0.231 0.000 1.169 129 A CA 0.995 52.901 52.037 -0.218 0.000 0.635 129 A CB -0.074 18.759 19.000 -0.277 0.000 0.810 129 A HN 0.035 nan 8.150 nan 0.000 0.445 130 E N -0.071 119.971 120.200 -0.263 0.000 2.046 130 E HA -0.085 4.265 4.350 0.000 0.000 0.190 130 E C 2.143 178.674 176.600 -0.114 0.000 0.982 130 E CA 1.217 57.491 56.400 -0.210 0.000 0.800 130 E CB -0.749 28.836 29.700 -0.192 0.000 0.756 130 E HN 0.335 nan 8.360 nan 0.000 0.449 131 V N 1.920 121.782 119.914 -0.086 0.000 2.688 131 V HA -0.243 3.877 4.120 0.000 0.000 0.256 131 V C 2.373 178.438 176.094 -0.049 0.000 1.084 131 V CA 1.459 63.728 62.300 -0.052 0.000 1.103 131 V CB -0.460 31.343 31.823 -0.033 0.000 0.688 131 V HN 0.184 nan 8.190 nan 0.000 0.480 132 R N 0.071 120.527 120.500 -0.074 0.000 2.055 132 R HA -0.098 4.242 4.340 0.000 0.000 0.228 132 R C 2.451 178.718 176.300 -0.055 0.000 1.143 132 R CA 1.289 57.349 56.100 -0.067 0.000 0.945 132 R CB -0.332 29.908 30.300 -0.099 0.000 0.841 132 R HN 0.428 nan 8.270 nan 0.000 0.429 133 K N 0.563 120.919 120.400 -0.073 0.000 2.160 133 K HA -0.138 4.182 4.320 0.000 0.000 0.206 133 K C 2.069 178.644 176.600 -0.041 0.000 1.047 133 K CA 1.224 57.475 56.287 -0.059 0.000 0.930 133 K CB -0.144 32.311 32.500 -0.074 0.000 0.720 133 K HN 0.195 nan 8.250 nan 0.000 0.450 134 I N 0.911 121.456 120.570 -0.040 0.000 2.252 134 I HA -0.272 3.898 4.170 0.000 0.000 0.245 134 I C 2.100 178.208 176.117 -0.015 0.000 1.102 134 I CA 1.042 62.326 61.300 -0.027 0.000 1.385 134 I CB -0.175 37.810 38.000 -0.025 0.000 1.064 134 I HN 0.160 nan 8.210 nan 0.000 0.414 135 I N 0.428 120.992 120.570 -0.010 0.000 2.226 135 I HA -0.259 3.911 4.170 0.000 0.000 0.245 135 I C 2.645 178.765 176.117 0.006 0.000 1.100 135 I CA 1.210 62.514 61.300 0.006 0.000 1.374 135 I CB -0.756 37.258 38.000 0.024 0.000 1.057 135 I HN 0.270 nan 8.210 nan 0.000 0.413 136 R N 0.747 121.245 120.500 -0.003 0.000 2.096 136 R HA -0.145 4.195 4.340 0.000 0.000 0.240 136 R C 2.348 178.644 176.300 -0.007 0.000 1.139 136 R CA 1.198 57.296 56.100 -0.004 0.000 0.952 136 R CB -1.052 29.240 30.300 -0.013 0.000 0.854 136 R HN 0.247 nan 8.270 nan 0.000 0.436 137 V N 1.200 121.105 119.914 -0.015 0.000 2.282 137 V HA -0.332 3.788 4.120 0.000 0.000 0.249 137 V C 2.655 178.742 176.094 -0.012 0.000 1.057 137 V CA 2.024 64.313 62.300 -0.020 0.000 1.032 137 V CB -0.394 31.414 31.823 -0.024 0.000 0.645 137 V HN 0.456 nan 8.190 nan 0.000 0.447 138 C N -0.635 118.662 119.300 -0.004 0.000 2.446 138 C HA -0.106 4.354 4.460 0.000 0.000 0.277 138 C C 2.612 177.610 174.990 0.013 0.000 1.275 138 C CA 0.424 59.444 59.018 0.004 0.000 1.727 138 C CB -1.099 26.644 27.740 0.006 0.000 2.010 138 C HN 0.513 nan 8.230 nan 0.000 0.486 139 K N 0.988 121.397 120.400 0.016 0.000 2.113 139 K HA -0.129 4.191 4.320 0.000 0.000 0.208 139 K C 2.171 178.787 176.600 0.027 0.000 1.047 139 K CA 1.854 58.155 56.287 0.023 0.000 0.928 139 K CB -0.609 31.907 32.500 0.026 0.000 0.716 139 K HN 0.644 nan 8.250 nan 0.000 0.446 140 G N 0.831 109.642 108.800 0.017 0.000 2.511 140 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 140 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 140 G C 1.391 176.312 174.900 0.034 0.000 1.133 140 G CA 0.057 45.169 45.100 0.019 0.000 0.792 140 G HN 0.153 nan 8.290 nan 0.000 0.539 141 I N -0.065 120.521 120.570 0.027 0.000 3.427 141 I HA 0.139 4.309 4.170 0.000 0.000 0.288 141 I C 1.558 177.717 176.117 0.069 0.000 1.249 141 I CA 0.139 61.465 61.300 0.044 0.000 1.421 141 I CB 0.421 38.430 38.000 0.015 0.000 1.086 141 I HN 0.085 nan 8.210 nan 0.000 0.448 142 L N 0.561 121.816 121.223 0.053 0.000 2.628 142 L HA 0.117 4.457 4.340 0.000 0.000 0.229 142 L C 1.490 178.392 176.870 0.054 0.000 1.137 142 L CA 1.156 56.023 54.840 0.046 0.000 0.909 142 L CB -0.534 41.542 42.059 0.028 0.000 1.137 142 L HN 0.196 nan 8.230 nan 0.000 0.470 143 E N -2.661 117.588 120.200 0.082 0.000 2.391 143 E HA -0.102 4.248 4.350 0.000 0.000 0.206 143 E C 1.589 178.269 176.600 0.132 0.000 0.851 143 E CA 0.168 56.620 56.400 0.087 0.000 1.059 143 E CB -0.148 29.600 29.700 0.079 0.000 1.065 143 E HN 0.269 nan 8.360 nan 0.000 0.512 144 Y N 1.314 121.626 120.300 0.019 0.000 2.243 144 Y HA 0.060 4.610 4.550 0.000 0.000 0.293 144 Y C 1.727 177.700 175.900 0.120 0.000 1.124 144 Y CA 1.438 59.556 58.100 0.032 0.000 1.159 144 Y CB -0.049 38.379 38.460 -0.054 0.000 1.008 144 Y HN 0.044 nan 8.280 nan 0.000 0.527 145 L N -0.479 120.837 121.223 0.154 0.000 2.051 145 L HA -0.326 4.014 4.340 0.000 0.000 0.214 145 L C 2.601 179.494 176.870 0.040 0.000 1.076 145 L CA 2.207 57.130 54.840 0.138 0.000 0.758 145 L CB -1.215 40.904 42.059 0.099 0.000 0.890 145 L HN 0.340 nan 8.230 nan 0.000 0.433 146 T N -2.376 112.184 114.554 0.010 0.000 2.977 146 T HA -0.123 4.227 4.350 0.000 0.000 0.271 146 T C 1.699 176.359 174.700 -0.066 0.000 1.105 146 T CA 1.097 63.180 62.100 -0.027 0.000 1.116 146 T CB -0.170 68.692 68.868 -0.011 0.000 0.878 146 T HN 0.129 nan 8.240 nan 0.000 0.509 147 V N 1.015 120.872 119.914 -0.094 0.000 2.871 147 V HA 0.156 4.276 4.120 0.000 0.000 0.256 147 V C 2.958 178.935 176.094 -0.195 0.000 1.082 147 V CA 1.087 63.300 62.300 -0.144 0.000 1.105 147 V CB -1.064 30.579 31.823 -0.300 0.000 0.713 147 V HN 0.707 nan 8.190 nan 0.000 0.473 148 A N -0.131 122.536 122.820 -0.256 0.000 1.940 148 A HA -0.232 4.088 4.320 0.000 0.000 0.219 148 A C 1.840 179.210 177.584 -0.357 0.000 1.176 148 A CA 1.601 53.311 52.037 -0.546 0.000 0.631 148 A CB -0.439 18.283 19.000 -0.463 0.000 0.814 148 A HN 0.647 nan 8.150 nan 0.000 0.446 149 E N -0.291 119.768 120.200 -0.235 0.000 2.495 149 E HA 0.026 4.376 4.350 0.000 0.000 0.204 149 E C 0.825 177.330 176.600 -0.158 0.000 1.163 149 E CA 0.696 56.976 56.400 -0.201 0.000 0.922 149 E CB -0.280 29.338 29.700 -0.136 0.000 0.918 149 E HN 0.646 nan 8.360 nan 0.000 0.537 150 V N -3.241 116.578 119.914 -0.158 0.000 3.372 150 V HA 0.131 4.251 4.120 0.000 0.000 0.304 150 V C -0.000 176.055 176.094 -0.065 0.000 1.530 150 V CA -0.485 61.763 62.300 -0.086 0.000 1.080 150 V CB 0.624 32.412 31.823 -0.058 0.000 0.929 150 V HN -0.084 nan 8.190 nan 0.000 0.455 151 V N 2.356 122.200 119.914 -0.116 0.000 2.322 151 V HA 0.507 4.627 4.120 0.000 0.000 0.258 151 V C 1.107 177.264 176.094 0.105 0.000 1.074 151 V CA -0.047 62.220 62.300 -0.054 0.000 0.909 151 V CB 0.355 32.069 31.823 -0.181 0.000 1.090 151 V HN 0.513 nan 8.190 nan 0.000 0.486 152 E N 2.067 122.340 120.200 0.123 0.000 2.094 152 E HA 0.020 4.370 4.350 0.000 0.000 0.193 152 E C 1.338 177.987 176.600 0.081 0.000 0.950 152 E CA 0.735 57.242 56.400 0.177 0.000 0.842 152 E CB -0.052 29.711 29.700 0.106 0.000 0.816 152 E HN 0.675 nan 8.360 nan 0.000 0.465 153 T N 0.714 115.296 114.554 0.047 0.000 2.916 153 T HA 0.040 4.390 4.350 0.000 0.000 0.303 153 T C 1.318 176.036 174.700 0.030 0.000 1.025 153 T CA -0.226 61.887 62.100 0.022 0.000 1.142 153 T CB 0.631 69.512 68.868 0.022 0.000 0.947 153 T HN -0.106 nan 8.240 nan 0.000 0.544 154 M N 2.208 121.814 119.600 0.011 0.000 2.159 154 M HA -0.079 4.401 4.480 0.000 0.000 0.263 154 M C 2.268 178.590 176.300 0.037 0.000 1.063 154 M CA 2.261 57.574 55.300 0.021 0.000 1.110 154 M CB -0.918 31.683 32.600 0.003 0.000 1.374 154 M HN 0.999 nan 8.290 nan 0.000 0.411 155 E N 0.163 120.382 120.200 0.032 0.000 2.160 155 E HA -0.223 4.127 4.350 0.000 0.000 0.195 155 E C 1.262 177.897 176.600 0.058 0.000 0.991 155 E CA 1.891 58.315 56.400 0.040 0.000 0.810 155 E CB -0.384 29.335 29.700 0.031 0.000 0.742 155 E HN 0.384 nan 8.360 nan 0.000 0.466 156 D N 0.189 120.627 120.400 0.063 0.000 2.123 156 D HA -0.104 4.536 4.640 0.000 0.000 0.200 156 D C 1.814 178.188 176.300 0.123 0.000 0.976 156 D CA 0.838 54.891 54.000 0.088 0.000 0.831 156 D CB -0.342 40.503 40.800 0.074 0.000 0.974 156 D HN 0.228 nan 8.370 nan 0.000 0.469 157 L N 1.249 122.531 121.223 0.098 0.000 2.189 157 L HA -0.118 4.222 4.340 0.000 0.000 0.214 157 L C 2.086 179.045 176.870 0.148 0.000 1.097 157 L CA 1.317 56.227 54.840 0.117 0.000 0.764 157 L CB -0.742 41.363 42.059 0.077 0.000 0.900 157 L HN 0.040 nan 8.230 nan 0.000 0.436 158 V N -2.487 117.493 119.914 0.110 0.000 3.461 158 V HA 0.003 4.123 4.120 0.000 0.000 0.267 158 V C 1.471 177.627 176.094 0.103 0.000 1.186 158 V CA 1.556 63.912 62.300 0.094 0.000 1.154 158 V CB -0.899 30.963 31.823 0.065 0.000 0.802 158 V HN 0.629 nan 8.190 nan 0.000 0.474 159 T N -3.290 111.345 114.554 0.136 0.000 3.040 159 T HA 0.211 4.561 4.350 0.000 0.000 0.266 159 T C 1.144 175.966 174.700 0.204 0.000 1.005 159 T CA 0.624 62.805 62.100 0.134 0.000 0.906 159 T CB -0.153 68.782 68.868 0.111 0.000 1.082 159 T HN 0.566 nan 8.240 nan 0.000 0.531 160 Y N 2.694 123.066 120.300 0.120 0.000 2.441 160 Y HA 0.030 4.580 4.550 0.000 0.000 0.288 160 Y C 2.599 178.618 175.900 0.199 0.000 1.118 160 Y CA 1.376 59.590 58.100 0.190 0.000 1.215 160 Y CB -0.031 38.482 38.460 0.089 0.000 1.118 160 Y HN 0.260 nan 8.280 nan 0.000 0.547 161 T N -1.624 113.081 114.554 0.252 0.000 2.668 161 T HA -0.152 4.198 4.350 0.000 0.000 0.262 161 T C 1.777 176.501 174.700 0.041 0.000 1.045 161 T CA 1.549 63.736 62.100 0.145 0.000 1.152 161 T CB -0.508 68.451 68.868 0.152 0.000 0.864 161 T HN 0.187 nan 8.240 nan 0.000 0.419 162 K N 1.115 121.542 120.400 0.045 0.000 2.362 162 K HA -0.087 4.233 4.320 0.000 0.000 0.202 162 K C 1.999 178.574 176.600 -0.042 0.000 1.045 162 K CA 1.313 57.605 56.287 0.008 0.000 0.936 162 K CB -0.149 32.363 32.500 0.020 0.000 0.747 162 K HN 0.325 nan 8.250 nan 0.000 0.467 163 N N 0.126 118.781 118.700 -0.074 0.000 2.414 163 N HA -0.052 4.688 4.740 0.000 0.000 0.189 163 N C 1.435 176.764 175.510 -0.302 0.000 1.039 163 N CA 0.339 53.267 53.050 -0.203 0.000 0.889 163 N CB -0.341 38.002 38.487 -0.239 0.000 1.085 163 N HN -0.026 nan 8.380 nan 0.000 0.442 164 L N 1.489 122.540 121.223 -0.287 0.000 2.042 164 L HA 0.018 4.358 4.340 0.000 0.000 0.210 164 L C 1.827 178.628 176.870 -0.116 0.000 1.076 164 L CA 1.906 56.610 54.840 -0.226 0.000 0.749 164 L CB -1.366 40.573 42.059 -0.200 0.000 0.893 164 L HN 0.195 nan 8.230 nan 0.000 0.432 165 G N -0.077 108.682 108.800 -0.068 0.000 2.679 165 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 165 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 165 G C -0.476 174.394 174.900 -0.049 0.000 1.267 165 G CA 1.089 46.169 45.100 -0.033 0.000 0.799 165 G HN 0.375 nan 8.290 nan 0.000 0.606 166 P HA -0.133 nan 4.420 nan 0.000 0.218 166 P C 2.062 179.318 177.300 -0.073 0.000 1.152 166 P CA 1.950 65.012 63.100 -0.062 0.000 0.857 166 P CB -0.520 31.136 31.700 -0.074 0.000 0.787 167 G N -0.981 107.755 108.800 -0.108 0.000 2.421 167 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 167 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 167 G C 1.525 176.388 174.900 -0.063 0.000 1.171 167 G CA 1.141 46.176 45.100 -0.107 0.000 0.775 167 G HN 0.199 nan 8.290 nan 0.000 0.543 168 M N 0.660 120.231 119.600 -0.047 0.000 2.229 168 M HA 0.031 4.511 4.480 0.000 0.000 0.264 168 M C 2.606 178.895 176.300 -0.018 0.000 1.063 168 M CA 1.432 56.719 55.300 -0.021 0.000 1.114 168 M CB -0.365 32.232 32.600 -0.005 0.000 1.387 168 M HN 0.183 nan 8.290 nan 0.000 0.420 169 T N 0.242 114.782 114.554 -0.023 0.000 2.622 169 T HA -0.222 4.128 4.350 0.000 0.000 0.266 169 T C 1.729 176.418 174.700 -0.018 0.000 1.047 169 T CA 1.909 63.999 62.100 -0.018 0.000 1.159 169 T CB -0.291 68.565 68.868 -0.020 0.000 0.863 169 T HN 0.482 nan 8.240 nan 0.000 0.422 170 K N 0.962 121.347 120.400 -0.026 0.000 2.148 170 K HA -0.058 4.262 4.320 0.000 0.000 0.204 170 K C 2.294 178.882 176.600 -0.020 0.000 1.050 170 K CA 1.400 57.673 56.287 -0.024 0.000 0.942 170 K CB -0.287 32.194 32.500 -0.032 0.000 0.724 170 K HN 0.378 nan 8.250 nan 0.000 0.446 171 M N -0.209 119.378 119.600 -0.021 0.000 2.700 171 M HA 0.068 4.548 4.480 0.000 0.000 0.249 171 M C 1.380 177.675 176.300 -0.009 0.000 1.082 171 M CA 1.114 56.405 55.300 -0.015 0.000 1.077 171 M CB 0.350 32.941 32.600 -0.015 0.000 1.477 171 M HN 0.199 nan 8.290 nan 0.000 0.529 172 A N 0.595 123.410 122.820 -0.008 0.000 1.944 172 A HA 0.119 4.439 4.320 0.000 0.000 0.207 172 A C 1.997 179.579 177.584 -0.003 0.000 1.265 172 A CA 0.541 52.576 52.037 -0.003 0.000 0.712 172 A CB -0.209 18.790 19.000 -0.001 0.000 0.915 172 A HN 0.529 nan 8.150 nan 0.000 0.470 173 K N 0.082 120.479 120.400 -0.005 0.000 2.063 173 K HA -0.141 4.179 4.320 0.000 0.000 0.208 173 K C 2.045 178.642 176.600 -0.004 0.000 1.048 173 K CA 1.816 58.101 56.287 -0.004 0.000 0.928 173 K CB -0.451 32.046 32.500 -0.005 0.000 0.713 173 K HN 0.462 nan 8.250 nan 0.000 0.442 174 M N 0.805 120.401 119.600 -0.007 0.000 2.080 174 M HA -0.179 4.301 4.480 0.000 0.000 0.260 174 M C 2.351 178.648 176.300 -0.006 0.000 1.068 174 M CA 1.590 56.885 55.300 -0.008 0.000 1.109 174 M CB -0.522 32.070 32.600 -0.013 0.000 1.342 174 M HN 0.119 nan 8.290 nan 0.000 0.405 175 I N 0.322 120.889 120.570 -0.004 0.000 2.226 175 I HA -0.296 3.874 4.170 0.000 0.000 0.245 175 I C 2.007 178.125 176.117 0.002 0.000 1.100 175 I CA 1.832 63.132 61.300 -0.001 0.000 1.374 175 I CB -0.969 37.031 38.000 0.001 0.000 1.057 175 I HN 0.364 nan 8.210 nan 0.000 0.413 176 D N 0.949 121.350 120.400 0.002 0.000 2.116 176 D HA -0.228 4.412 4.640 0.000 0.000 0.193 176 D C 2.093 178.395 176.300 0.003 0.000 0.998 176 D CA 1.440 55.442 54.000 0.003 0.000 0.836 176 D CB 0.178 40.979 40.800 0.003 0.000 0.951 176 D HN 0.193 nan 8.370 nan 0.000 0.449 177 E N -0.008 120.193 120.200 0.002 0.000 2.047 177 E HA -0.155 4.195 4.350 0.000 0.000 0.191 177 E C 2.290 178.891 176.600 0.001 0.000 0.987 177 E CA 0.560 56.962 56.400 0.003 0.000 0.799 177 E CB -0.268 29.435 29.700 0.004 0.000 0.752 177 E HN 0.148 nan 8.360 nan 0.000 0.449 178 R N 1.398 121.897 120.500 -0.002 0.000 2.097 178 R HA -0.201 4.139 4.340 0.000 0.000 0.236 178 R C 2.403 178.703 176.300 0.001 0.000 1.135 178 R CA 2.195 58.292 56.100 -0.006 0.000 0.934 178 R CB -1.041 29.253 30.300 -0.009 0.000 0.846 178 R HN 0.375 nan 8.270 nan 0.000 0.431 179 Q N -0.018 119.787 119.800 0.009 0.000 2.173 179 Q HA -0.230 4.110 4.340 0.000 0.000 0.208 179 Q C 1.968 177.977 176.000 0.014 0.000 0.989 179 Q CA 2.142 57.957 55.803 0.019 0.000 0.872 179 Q CB -0.581 28.169 28.738 0.019 0.000 0.909 179 Q HN 0.417 nan 8.270 nan 0.000 0.420 180 Q N 0.001 119.805 119.800 0.007 0.000 2.084 180 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 180 Q C 2.055 178.056 176.000 0.001 0.000 0.978 180 Q CA 1.473 57.278 55.803 0.003 0.000 0.844 180 Q CB 0.064 28.803 28.738 0.002 0.000 0.898 180 Q HN 0.456 nan 8.270 nan 0.000 0.426 181 E N -0.105 120.094 120.200 -0.002 0.000 2.208 181 E HA -0.088 4.262 4.350 0.000 0.000 0.193 181 E C 0.158 176.750 176.600 -0.013 0.000 0.988 181 E CA 0.240 56.634 56.400 -0.010 0.000 0.828 181 E CB 0.000 29.688 29.700 -0.020 0.000 0.763 181 E HN 0.184 nan 8.360 nan 0.000 0.478 182 L N 1.475 122.701 121.223 0.005 0.000 2.506 182 L HA -0.053 4.287 4.340 0.000 0.000 0.281 182 L C 1.607 178.510 176.870 0.055 0.000 1.228 182 L CA 1.075 55.942 54.840 0.045 0.000 0.850 182 L CB 0.068 42.182 42.059 0.093 0.000 1.110 182 L HN 0.055 nan 8.230 nan 0.000 0.496 183 T N -2.380 112.244 114.554 0.117 0.000 3.129 183 T HA 0.253 4.603 4.350 0.000 0.000 0.267 183 T C 0.203 174.928 174.700 0.041 0.000 1.018 183 T CA -0.178 61.968 62.100 0.077 0.000 0.903 183 T CB -0.341 68.573 68.868 0.076 0.000 1.067 183 T HN 0.477 nan 8.240 nan 0.000 0.549 184 H N 1.842 120.860 119.070 -0.088 0.000 2.689 184 H HA 0.356 4.912 4.556 0.000 0.000 0.346 184 H C 1.220 176.432 175.328 -0.195 0.000 1.037 184 H CA -0.880 55.032 56.048 -0.227 0.000 1.234 184 H CB 1.988 31.400 29.762 -0.584 0.000 1.572 184 H HN -0.046 nan 8.280 nan 0.000 0.524 185 Q N 2.083 121.821 119.800 -0.102 0.000 2.061 185 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 185 Q C 1.179 177.157 176.000 -0.037 0.000 0.984 185 Q CA 1.486 57.253 55.803 -0.060 0.000 0.846 185 Q CB 0.015 28.712 28.738 -0.067 0.000 0.902 185 Q HN 0.559 nan 8.270 nan 0.000 0.421 186 E N 1.287 121.444 120.200 -0.071 0.000 2.049 186 E HA -0.200 4.150 4.350 0.000 0.000 0.198 186 E C 2.024 178.670 176.600 0.076 0.000 1.007 186 E CA 1.905 58.294 56.400 -0.019 0.000 0.809 186 E CB -0.549 29.132 29.700 -0.031 0.000 0.749 186 E HN 0.761 nan 8.360 nan 0.000 0.450 187 H N -0.670 118.437 119.070 0.061 0.000 2.293 187 H HA -0.003 4.553 4.556 0.000 0.000 0.300 187 H C 2.462 177.805 175.328 0.025 0.000 1.082 187 H CA 1.086 57.154 56.048 0.033 0.000 1.308 187 H CB -0.039 29.739 29.762 0.027 0.000 1.375 187 H HN 0.018 nan 8.280 nan 0.000 0.495 188 R N 0.691 121.276 120.500 0.143 0.000 2.119 188 R HA -0.172 4.168 4.340 0.000 0.000 0.246 188 R C 2.299 178.631 176.300 0.053 0.000 1.146 188 R CA 1.590 57.735 56.100 0.075 0.000 0.962 188 R CB -0.377 29.947 30.300 0.041 0.000 0.863 188 R HN 0.151 nan 8.270 nan 0.000 0.442 189 V N 1.782 121.724 119.914 0.047 0.000 2.221 189 V HA -0.305 3.815 4.120 0.000 0.000 0.240 189 V C 2.386 178.503 176.094 0.038 0.000 1.041 189 V CA 2.132 64.452 62.300 0.034 0.000 0.991 189 V CB -0.477 31.361 31.823 0.024 0.000 0.634 189 V HN 0.505 nan 8.190 nan 0.000 0.450 190 M N -0.991 118.639 119.600 0.049 0.000 2.521 190 M HA -0.189 4.291 4.480 0.000 0.000 0.260 190 M C 1.915 178.236 176.300 0.035 0.000 1.068 190 M CA 1.917 57.242 55.300 0.042 0.000 1.060 190 M CB -0.460 32.171 32.600 0.052 0.000 1.398 190 M HN 0.288 nan 8.290 nan 0.000 0.473 191 L N 0.073 121.322 121.223 0.042 0.000 2.253 191 L HA -0.004 4.336 4.340 0.000 0.000 0.205 191 L C 2.216 179.099 176.870 0.022 0.000 1.078 191 L CA 0.536 55.394 54.840 0.030 0.000 0.805 191 L CB 0.065 42.147 42.059 0.038 0.000 0.963 191 L HN 0.265 nan 8.230 nan 0.000 0.459 192 V N 0.284 120.212 119.914 0.023 0.000 2.256 192 V HA -0.207 3.913 4.120 0.000 0.000 0.240 192 V C 2.113 178.216 176.094 0.015 0.000 1.036 192 V CA 1.731 64.041 62.300 0.017 0.000 1.008 192 V CB -0.879 30.953 31.823 0.016 0.000 0.648 192 V HN 0.480 nan 8.190 nan 0.000 0.453 193 N N 0.428 119.137 118.700 0.016 0.000 2.258 193 N HA -0.182 4.558 4.740 0.000 0.000 0.187 193 N C 1.979 177.497 175.510 0.014 0.000 1.012 193 N CA 1.706 54.764 53.050 0.014 0.000 0.870 193 N CB -0.191 38.305 38.487 0.015 0.000 0.977 193 N HN 0.395 nan 8.380 nan 0.000 0.434 194 S N 1.323 117.031 115.700 0.014 0.000 2.335 194 S HA -0.043 4.427 4.470 0.000 0.000 0.217 194 S C 1.859 176.465 174.600 0.010 0.000 1.032 194 S CA 0.658 58.864 58.200 0.011 0.000 0.985 194 S CB -0.155 63.050 63.200 0.009 0.000 0.896 194 S HN 0.178 nan 8.310 nan 0.000 0.445 195 M N 2.397 122.003 119.600 0.010 0.000 2.530 195 M HA -0.021 4.459 4.480 0.000 0.000 0.261 195 M C 1.190 177.497 176.300 0.011 0.000 1.067 195 M CA 0.961 56.267 55.300 0.010 0.000 1.071 195 M CB -0.809 31.796 32.600 0.008 0.000 1.405 195 M HN 0.072 nan 8.290 nan 0.000 0.478 196 N N -0.226 118.481 118.700 0.012 0.000 2.051 196 N HA -0.116 4.624 4.740 0.000 0.000 0.192 196 N C 1.687 177.206 175.510 0.015 0.000 1.049 196 N CA 2.530 55.587 53.050 0.013 0.000 0.845 196 N CB -0.878 37.616 38.487 0.013 0.000 1.031 196 N HN 0.628 nan 8.380 nan 0.000 0.425 197 T N -0.961 113.603 114.554 0.016 0.000 2.699 197 T HA -0.136 4.214 4.350 0.000 0.000 0.268 197 T C 2.109 176.822 174.700 0.020 0.000 1.036 197 T CA 1.473 63.584 62.100 0.018 0.000 1.147 197 T CB -1.008 67.870 68.868 0.017 0.000 0.862 197 T HN -0.023 nan 8.240 nan 0.000 0.446 198 V N 1.937 121.862 119.914 0.018 0.000 2.392 198 V HA -0.231 3.889 4.120 0.000 0.000 0.249 198 V C 2.599 178.707 176.094 0.025 0.000 1.059 198 V CA 2.355 64.668 62.300 0.021 0.000 1.051 198 V CB -0.546 31.287 31.823 0.017 0.000 0.658 198 V HN 0.631 nan 8.190 nan 0.000 0.455 199 K N 0.133 120.545 120.400 0.021 0.000 2.057 199 K HA -0.146 4.174 4.320 0.000 0.000 0.206 199 K C 1.953 178.569 176.600 0.027 0.000 1.050 199 K CA 1.772 58.073 56.287 0.022 0.000 0.935 199 K CB -0.280 32.230 32.500 0.017 0.000 0.715 199 K HN 0.670 nan 8.250 nan 0.000 0.439 200 E N 1.456 121.672 120.200 0.026 0.000 2.072 200 E HA -0.107 4.243 4.350 0.000 0.000 0.191 200 E C 1.789 178.409 176.600 0.034 0.000 0.985 200 E CA 0.821 57.238 56.400 0.028 0.000 0.801 200 E CB -0.289 29.427 29.700 0.026 0.000 0.750 200 E HN 0.182 nan 8.360 nan 0.000 0.452 201 L N 0.975 122.220 121.223 0.036 0.000 2.549 201 L HA -0.072 4.268 4.340 0.000 0.000 0.229 201 L C 2.245 179.145 176.870 0.050 0.000 1.158 201 L CA 0.158 55.024 54.840 0.043 0.000 0.842 201 L CB -0.479 41.603 42.059 0.040 0.000 0.952 201 L HN 0.198 nan 8.230 nan 0.000 0.452 202 L N 1.968 123.221 121.223 0.050 0.000 2.007 202 L HA 0.019 4.359 4.340 0.000 0.000 0.205 202 L C -0.404 176.505 176.870 0.066 0.000 1.073 202 L CA 1.890 56.767 54.840 0.063 0.000 0.744 202 L CB -1.861 40.231 42.059 0.055 0.000 0.898 202 L HN 0.068 nan 8.230 nan 0.000 0.435 203 P HA -0.075 nan 4.420 nan 0.000 0.234 203 P C 1.842 179.172 177.300 0.049 0.000 1.167 203 P CA 0.853 63.983 63.100 0.050 0.000 0.763 203 P CB 0.244 31.968 31.700 0.039 0.000 0.835 204 V N 0.749 120.692 119.914 0.049 0.000 2.326 204 V HA -0.127 3.993 4.120 0.000 0.000 0.237 204 V C 2.658 178.781 176.094 0.048 0.000 1.044 204 V CA 1.102 63.430 62.300 0.046 0.000 1.035 204 V CB -1.145 30.707 31.823 0.047 0.000 0.675 204 V HN 0.001 nan 8.190 nan 0.000 0.470 205 L N -0.405 120.850 121.223 0.053 0.000 2.127 205 L HA -0.174 4.166 4.340 0.000 0.000 0.211 205 L C 2.288 179.182 176.870 0.040 0.000 1.089 205 L CA 1.799 56.664 54.840 0.042 0.000 0.757 205 L CB -0.440 41.648 42.059 0.048 0.000 0.899 205 L HN 0.243 nan 8.230 nan 0.000 0.434 206 I N 0.025 120.636 120.570 0.068 0.000 2.454 206 I HA -0.202 3.968 4.170 0.000 0.000 0.254 206 I C 2.350 178.503 176.117 0.060 0.000 1.156 206 I CA 1.234 62.582 61.300 0.081 0.000 1.433 206 I CB -0.722 37.340 38.000 0.103 0.000 1.082 206 I HN 0.349 nan 8.210 nan 0.000 0.432 207 S N 0.363 116.093 115.700 0.051 0.000 2.356 207 S HA 0.064 4.534 4.470 0.000 0.000 0.219 207 S C 2.183 176.813 174.600 0.050 0.000 1.036 207 S CA 0.832 59.061 58.200 0.047 0.000 0.965 207 S CB -0.347 62.877 63.200 0.041 0.000 0.864 207 S HN 0.523 nan 8.310 nan 0.000 0.471 208 A N 1.715 124.560 122.820 0.040 0.000 2.032 208 A HA -0.114 4.206 4.320 0.000 0.000 0.221 208 A C 2.084 179.699 177.584 0.052 0.000 1.165 208 A CA 1.392 53.453 52.037 0.040 0.000 0.645 208 A CB -0.662 18.348 19.000 0.017 0.000 0.807 208 A HN 0.459 nan 8.150 nan 0.000 0.453 209 M N -1.358 118.257 119.600 0.026 0.000 2.156 209 M HA -0.079 4.401 4.480 0.000 0.000 0.264 209 M C 2.336 178.730 176.300 0.157 0.000 1.067 209 M CA 1.586 56.901 55.300 0.026 0.000 1.131 209 M CB -0.275 32.285 32.600 -0.065 0.000 1.368 209 M HN 0.389 nan 8.290 nan 0.000 0.416 210 K N 0.605 121.066 120.400 0.102 0.000 2.116 210 K HA -0.091 4.229 4.320 0.000 0.000 0.203 210 K C 1.822 178.472 176.600 0.083 0.000 1.052 210 K CA 0.863 57.203 56.287 0.088 0.000 0.952 210 K CB 0.068 32.603 32.500 0.059 0.000 0.729 210 K HN 0.144 nan 8.250 nan 0.000 0.446 211 I N 1.640 122.264 120.570 0.090 0.000 2.361 211 I HA -0.236 3.934 4.170 0.000 0.000 0.251 211 I C 2.014 178.190 176.117 0.097 0.000 1.133 211 I CA 0.867 62.211 61.300 0.073 0.000 1.413 211 I CB -0.859 37.180 38.000 0.065 0.000 1.073 211 I HN 0.151 nan 8.210 nan 0.000 0.424 212 F N -0.196 119.742 119.950 -0.020 0.000 2.219 212 F HA -0.043 4.484 4.527 0.000 0.000 0.294 212 F C 2.309 178.095 175.800 -0.024 0.000 1.086 212 F CA 0.932 58.918 58.000 -0.023 0.000 1.330 212 F CB -0.613 38.369 39.000 -0.030 0.000 1.047 212 F HN -0.199 nan 8.300 nan 0.000 0.495 213 V N 0.981 120.799 119.914 -0.161 0.000 2.720 213 V HA -0.219 3.901 4.120 0.000 0.000 0.256 213 V C 1.985 177.923 176.094 -0.260 0.000 1.082 213 V CA 2.617 64.727 62.300 -0.316 0.000 1.101 213 V CB -0.851 30.977 31.823 0.007 0.000 0.693 213 V HN 0.741 nan 8.190 nan 0.000 0.479 214 T N -5.855 108.599 114.554 -0.166 0.000 2.990 214 T HA 0.012 4.362 4.350 0.000 0.000 0.250 214 T C 1.712 176.337 174.700 -0.125 0.000 1.041 214 T CA 0.937 62.968 62.100 -0.115 0.000 1.010 214 T CB 0.243 69.079 68.868 -0.053 0.000 1.003 214 T HN 0.333 nan 8.240 nan 0.000 0.499 215 T N 2.411 116.874 114.554 -0.151 0.000 2.896 215 T HA 0.005 4.355 4.350 0.000 0.000 0.263 215 T C 1.811 176.419 174.700 -0.154 0.000 1.050 215 T CA 1.263 63.294 62.100 -0.114 0.000 1.140 215 T CB -0.111 68.720 68.868 -0.060 0.000 0.877 215 T HN 0.541 nan 8.240 nan 0.000 0.457 216 K N 1.975 122.205 120.400 -0.283 0.000 2.365 216 K HA 0.028 4.348 4.320 0.000 0.000 0.199 216 K C 1.533 178.024 176.600 -0.181 0.000 1.045 216 K CA 1.139 57.272 56.287 -0.258 0.000 0.962 216 K CB -0.835 31.404 32.500 -0.435 0.000 0.759 216 K HN 0.355 nan 8.250 nan 0.000 0.469 217 N N 0.313 118.908 118.700 -0.175 0.000 2.459 217 N HA -0.064 4.676 4.740 0.000 0.000 0.181 217 N C -0.586 174.876 175.510 -0.079 0.000 1.046 217 N CA 0.255 53.235 53.050 -0.116 0.000 0.904 217 N CB 0.298 38.722 38.487 -0.105 0.000 0.964 217 N HN 0.162 nan 8.380 nan 0.000 0.444 218 S N -0.641 115.013 115.700 -0.077 0.000 2.638 218 S HA 0.194 4.664 4.470 0.000 0.000 0.302 218 S C 0.412 174.984 174.600 -0.047 0.000 1.096 218 S CA -0.941 57.228 58.200 -0.053 0.000 0.953 218 S CB 1.733 64.906 63.200 -0.044 0.000 1.107 218 S HN 0.165 nan 8.310 nan 0.000 0.503 219 K N 1.445 121.825 120.400 -0.033 0.000 2.442 219 K HA -0.143 4.177 4.320 0.000 0.000 0.199 219 K C 0.149 176.734 176.600 -0.025 0.000 1.044 219 K CA 0.739 57.010 56.287 -0.027 0.000 0.941 219 K CB -0.629 31.859 32.500 -0.020 0.000 0.759 219 K HN 0.515 nan 8.250 nan 0.000 0.472 220 N N 3.451 122.134 118.700 -0.028 0.000 2.253 220 N HA -0.106 4.634 4.740 0.000 0.000 0.291 220 N C -0.576 174.923 175.510 -0.019 0.000 1.309 220 N CA 0.552 53.588 53.050 -0.023 0.000 1.097 220 N CB -0.043 38.428 38.487 -0.027 0.000 1.499 220 N HN 0.227 nan 8.380 nan 0.000 0.484 221 Q N 0.474 120.267 119.800 -0.012 0.000 2.373 221 Q HA 0.345 4.685 4.340 0.000 0.000 0.255 221 Q C 1.157 177.158 176.000 0.001 0.000 0.980 221 Q CA 0.257 56.056 55.803 -0.006 0.000 0.882 221 Q CB 0.702 29.437 28.738 -0.005 0.000 1.249 221 Q HN 0.650 nan 8.270 nan 0.000 0.438 222 G N 1.029 109.835 108.800 0.009 0.000 2.155 222 G HA2 -0.187 3.773 3.960 0.000 0.000 0.135 222 G HA3 -0.187 3.773 3.960 0.000 0.000 0.135 222 G C 0.553 175.472 174.900 0.031 0.000 1.023 222 G CA 0.101 45.210 45.100 0.014 0.000 0.688 222 G HN 0.640 nan 8.290 nan 0.000 0.499 223 I N -1.204 119.395 120.570 0.048 0.000 2.623 223 I HA -0.115 4.055 4.170 0.000 0.000 0.261 223 I C 1.992 178.170 176.117 0.102 0.000 1.204 223 I CA 1.809 63.172 61.300 0.104 0.000 1.444 223 I CB -0.302 37.787 38.000 0.148 0.000 1.094 223 I HN 0.416 nan 8.210 nan 0.000 0.451 224 E N 2.078 122.312 120.200 0.056 0.000 2.017 224 E HA -0.250 4.100 4.350 0.000 0.000 0.193 224 E C 2.015 178.626 176.600 0.019 0.000 0.997 224 E CA 1.292 57.712 56.400 0.033 0.000 0.804 224 E CB -0.051 29.659 29.700 0.018 0.000 0.757 224 E HN 0.491 nan 8.360 nan 0.000 0.448 225 E N -0.493 119.713 120.200 0.010 0.000 2.331 225 E HA -0.174 4.176 4.350 0.000 0.000 0.199 225 E C 1.475 178.077 176.600 0.004 0.000 1.008 225 E CA 0.794 57.190 56.400 -0.008 0.000 0.843 225 E CB 0.164 29.858 29.700 -0.011 0.000 0.761 225 E HN 0.328 nan 8.360 nan 0.000 0.507 226 A N 0.492 123.336 122.820 0.041 0.000 1.944 226 A HA 0.062 4.382 4.320 0.000 0.000 0.207 226 A C 2.067 179.687 177.584 0.060 0.000 1.265 226 A CA 0.061 52.141 52.037 0.072 0.000 0.712 226 A CB -0.416 18.662 19.000 0.129 0.000 0.915 226 A HN 0.236 nan 8.150 nan 0.000 0.470 227 L N -0.089 121.172 121.223 0.063 0.000 2.027 227 L HA -0.123 4.217 4.340 0.000 0.000 0.206 227 L C 2.298 179.130 176.870 -0.063 0.000 1.074 227 L CA 2.010 56.808 54.840 -0.070 0.000 0.745 227 L CB -0.363 41.669 42.059 -0.046 0.000 0.898 227 L HN 0.292 nan 8.230 nan 0.000 0.433 228 K N 0.021 120.413 120.400 -0.014 0.000 2.044 228 K HA -0.269 4.051 4.320 0.000 0.000 0.210 228 K C 1.939 178.562 176.600 0.039 0.000 1.049 228 K CA 2.164 58.458 56.287 0.013 0.000 0.927 228 K CB -0.364 32.135 32.500 -0.001 0.000 0.713 228 K HN 0.366 nan 8.250 nan 0.000 0.443 229 N N 0.490 119.189 118.700 -0.002 0.000 2.205 229 N HA -0.161 4.579 4.740 0.000 0.000 0.186 229 N C 1.681 177.228 175.510 0.060 0.000 1.015 229 N CA 0.924 53.979 53.050 0.009 0.000 0.862 229 N CB 0.138 38.616 38.487 -0.014 0.000 0.986 229 N HN 0.109 nan 8.380 nan 0.000 0.429 230 R N 0.513 121.012 120.500 -0.001 0.000 2.089 230 R HA -0.057 4.283 4.340 0.000 0.000 0.222 230 R C 1.397 177.691 176.300 -0.011 0.000 1.151 230 R CA 1.950 58.023 56.100 -0.045 0.000 0.908 230 R CB -0.693 29.500 30.300 -0.179 0.000 0.813 230 R HN 0.333 nan 8.270 nan 0.000 0.440 231 N N 0.416 119.094 118.700 -0.036 0.000 2.184 231 N HA -0.218 4.522 4.740 0.000 0.000 0.190 231 N C 1.496 177.020 175.510 0.024 0.000 1.011 231 N CA 1.525 54.560 53.050 -0.025 0.000 0.867 231 N CB -0.566 37.902 38.487 -0.033 0.000 0.993 231 N HN 0.220 nan 8.380 nan 0.000 0.433 232 F N 1.278 121.199 119.950 -0.049 0.000 2.134 232 F HA -0.180 4.347 4.527 0.000 0.000 0.299 232 F C 2.226 178.012 175.800 -0.023 0.000 1.097 232 F CA 1.282 59.264 58.000 -0.030 0.000 1.264 232 F CB -0.497 38.488 39.000 -0.025 0.000 1.001 232 F HN -0.027 nan 8.300 nan 0.000 0.479 233 T N -0.257 114.401 114.554 0.174 0.000 2.708 233 T HA -0.171 4.179 4.350 0.000 0.000 0.266 233 T C 2.176 176.879 174.700 0.005 0.000 1.037 233 T CA 1.538 63.694 62.100 0.094 0.000 1.146 233 T CB -0.635 68.284 68.868 0.086 0.000 0.865 233 T HN 0.070 nan 8.240 nan 0.000 0.435 234 V N 1.856 121.765 119.914 -0.009 0.000 2.231 234 V HA -0.251 3.869 4.120 0.000 0.000 0.248 234 V C 2.620 178.678 176.094 -0.060 0.000 1.054 234 V CA 2.356 64.642 62.300 -0.024 0.000 1.015 234 V CB -0.688 31.116 31.823 -0.033 0.000 0.638 234 V HN 0.654 nan 8.190 nan 0.000 0.444 235 E N 0.181 120.313 120.200 -0.113 0.000 2.171 235 E HA -0.355 3.995 4.350 0.000 0.000 0.197 235 E C 2.125 178.620 176.600 -0.175 0.000 0.997 235 E CA 1.999 58.300 56.400 -0.166 0.000 0.810 235 E CB -0.132 29.410 29.700 -0.263 0.000 0.738 235 E HN 0.471 nan 8.360 nan 0.000 0.467 236 K N 0.448 120.738 120.400 -0.182 0.000 2.062 236 K HA -0.014 4.306 4.320 0.000 0.000 0.205 236 K C 2.098 178.663 176.600 -0.059 0.000 1.051 236 K CA 1.520 57.729 56.287 -0.130 0.000 0.941 236 K CB -0.205 32.242 32.500 -0.088 0.000 0.719 236 K HN 0.188 nan 8.250 nan 0.000 0.440 237 M N -0.164 119.416 119.600 -0.033 0.000 2.099 237 M HA -0.141 4.339 4.480 0.000 0.000 0.262 237 M C 2.077 178.370 176.300 -0.011 0.000 1.067 237 M CA 1.779 57.075 55.300 -0.007 0.000 1.124 237 M CB -0.204 32.406 32.600 0.016 0.000 1.353 237 M HN 0.037 nan 8.290 nan 0.000 0.410 238 S N 0.659 116.347 115.700 -0.020 0.000 2.383 238 S HA -0.127 4.343 4.470 0.000 0.000 0.229 238 S C 2.042 176.626 174.600 -0.027 0.000 1.030 238 S CA 1.370 59.559 58.200 -0.018 0.000 1.002 238 S CB -0.470 62.716 63.200 -0.024 0.000 0.829 238 S HN 0.568 nan 8.310 nan 0.000 0.467 239 A N 1.071 123.864 122.820 -0.045 0.000 1.969 239 A HA -0.080 4.240 4.320 0.000 0.000 0.218 239 A C 2.090 179.656 177.584 -0.030 0.000 1.169 239 A CA 1.478 53.487 52.037 -0.045 0.000 0.635 239 A CB -0.410 18.550 19.000 -0.067 0.000 0.810 239 A HN 0.344 nan 8.150 nan 0.000 0.445 240 E N 0.025 120.211 120.200 -0.023 0.000 2.076 240 E HA 0.009 4.359 4.350 0.000 0.000 0.190 240 E C 1.829 178.425 176.600 -0.006 0.000 0.979 240 E CA 0.570 56.962 56.400 -0.012 0.000 0.807 240 E CB -0.276 29.421 29.700 -0.006 0.000 0.761 240 E HN 0.574 nan 8.360 nan 0.000 0.454 241 I N 1.317 121.885 120.570 -0.004 0.000 2.335 241 I HA -0.304 3.866 4.170 0.000 0.000 0.251 241 I C 1.770 177.886 176.117 -0.001 0.000 1.129 241 I CA 1.004 62.305 61.300 0.002 0.000 1.402 241 I CB -0.396 37.609 38.000 0.008 0.000 1.069 241 I HN 0.209 nan 8.210 nan 0.000 0.424 242 N N 0.551 119.247 118.700 -0.007 0.000 2.188 242 N HA -0.205 4.535 4.740 0.000 0.000 0.184 242 N C 1.749 177.252 175.510 -0.012 0.000 1.018 242 N CA 1.050 54.095 53.050 -0.009 0.000 0.858 242 N CB -0.157 38.321 38.487 -0.015 0.000 0.989 242 N HN 0.443 nan 8.380 nan 0.000 0.426 243 E N 0.564 120.756 120.200 -0.013 0.000 2.118 243 E HA -0.167 4.183 4.350 0.000 0.000 0.195 243 E C 1.816 178.408 176.600 -0.012 0.000 0.992 243 E CA 0.795 57.187 56.400 -0.013 0.000 0.804 243 E CB 0.071 29.766 29.700 -0.009 0.000 0.741 243 E HN 0.217 nan 8.360 nan 0.000 0.458 244 I N 0.281 120.847 120.570 -0.007 0.000 2.163 244 I HA -0.271 3.899 4.170 0.000 0.000 0.240 244 I C 2.125 178.238 176.117 -0.007 0.000 1.081 244 I CA 0.906 62.203 61.300 -0.005 0.000 1.353 244 I CB -0.212 37.788 38.000 -0.000 0.000 1.054 244 I HN 0.111 nan 8.210 nan 0.000 0.407 245 I N 0.166 120.735 120.570 -0.001 0.000 2.076 245 I HA -0.333 3.837 4.170 0.000 0.000 0.237 245 I C 2.625 178.743 176.117 0.001 0.000 1.059 245 I CA 1.666 62.971 61.300 0.007 0.000 1.317 245 I CB -0.443 37.566 38.000 0.015 0.000 1.037 245 I HN 0.053 nan 8.210 nan 0.000 0.398 246 R N -0.239 120.252 120.500 -0.014 0.000 2.119 246 R HA -0.181 4.159 4.340 0.000 0.000 0.246 246 R C 2.314 178.584 176.300 -0.051 0.000 1.146 246 R CA 1.541 57.619 56.100 -0.036 0.000 0.962 246 R CB -0.882 29.391 30.300 -0.045 0.000 0.863 246 R HN 0.224 nan 8.270 nan 0.000 0.442 247 V N 0.758 120.642 119.914 -0.050 0.000 2.295 247 V HA -0.239 3.881 4.120 0.000 0.000 0.246 247 V C 2.126 178.164 176.094 -0.093 0.000 1.049 247 V CA 1.804 64.054 62.300 -0.083 0.000 1.024 247 V CB -0.291 31.499 31.823 -0.054 0.000 0.648 247 V HN 0.282 nan 8.190 nan 0.000 0.447 248 L N -0.546 120.651 121.223 -0.044 0.000 1.989 248 L HA -0.286 4.054 4.340 0.000 0.000 0.211 248 L C 2.701 179.573 176.870 0.004 0.000 1.071 248 L CA 2.068 56.893 54.840 -0.025 0.000 0.749 248 L CB -0.853 41.203 42.059 -0.004 0.000 0.890 248 L HN 0.393 nan 8.230 nan 0.000 0.431 249 Q N -0.513 119.314 119.800 0.045 0.000 2.197 249 Q HA -0.256 4.084 4.340 0.000 0.000 0.207 249 Q C 2.215 178.278 176.000 0.106 0.000 0.984 249 Q CA 1.173 57.062 55.803 0.143 0.000 0.869 249 Q CB -0.342 28.489 28.738 0.156 0.000 0.906 249 Q HN 0.349 nan 8.270 nan 0.000 0.426 250 L N 1.044 122.256 121.223 -0.019 0.000 1.989 250 L HA -0.146 4.194 4.340 0.000 0.000 0.211 250 L C 2.494 179.339 176.870 -0.041 0.000 1.071 250 L CA 2.573 57.369 54.840 -0.074 0.000 0.749 250 L CB -1.382 40.557 42.059 -0.200 0.000 0.890 250 L HN 0.329 nan 8.230 nan 0.000 0.431 251 T N -3.555 110.951 114.554 -0.080 0.000 3.163 251 T HA -0.041 4.309 4.350 0.000 0.000 0.260 251 T C 1.834 176.577 174.700 0.071 0.000 1.156 251 T CA 1.171 63.256 62.100 -0.025 0.000 1.072 251 T CB -0.065 68.753 68.868 -0.084 0.000 0.937 251 T HN 0.321 nan 8.240 nan 0.000 0.528 252 S N -0.961 114.798 115.700 0.099 0.000 2.738 252 S HA 0.217 4.687 4.470 0.000 0.000 0.216 252 S C 0.281 174.962 174.600 0.135 0.000 0.968 252 S CA -0.664 57.604 58.200 0.113 0.000 0.879 252 S CB -0.318 62.941 63.200 0.098 0.000 0.837 252 S HN 0.676 nan 8.310 nan 0.000 0.622 253 W N 3.791 125.068 121.300 -0.039 0.000 2.703 253 W HA 0.067 4.727 4.660 0.000 0.000 0.356 253 W C -0.714 175.772 176.519 -0.055 0.000 1.361 253 W CA 0.596 57.907 57.345 -0.057 0.000 1.322 253 W CB -0.388 29.049 29.460 -0.038 0.000 1.402 253 W HN 0.396 nan 8.180 nan 0.000 0.579 254 D N 1.608 122.001 120.400 -0.013 0.000 2.350 254 D HA 0.051 4.691 4.640 0.000 0.000 0.238 254 D C 1.340 177.604 176.300 -0.060 0.000 0.989 254 D CA -0.248 53.736 54.000 -0.027 0.000 0.921 254 D CB 1.250 42.001 40.800 -0.082 0.000 1.297 254 D HN 0.458 nan 8.370 nan 0.000 0.490 255 E N 0.467 120.647 120.200 -0.033 0.000 2.196 255 E HA -0.395 3.955 4.350 0.000 0.000 0.222 255 E C 0.525 177.085 176.600 -0.066 0.000 1.072 255 E CA 2.340 58.723 56.400 -0.029 0.000 0.902 255 E CB -0.476 29.203 29.700 -0.035 0.000 0.780 255 E HN 0.497 nan 8.360 nan 0.000 0.467 256 D N 1.412 121.742 120.400 -0.118 0.000 2.354 256 D HA 0.025 4.666 4.640 0.000 0.000 0.216 256 D C 0.369 176.513 176.300 -0.259 0.000 0.970 256 D CA 1.282 55.186 54.000 -0.159 0.000 0.905 256 D CB -0.037 40.656 40.800 -0.178 0.000 0.903 256 D HN 0.478 nan 8.370 nan 0.000 0.508 257 A N 0.313 122.950 122.820 -0.305 0.000 2.306 257 A HA 0.543 4.863 4.320 0.000 0.000 0.330 257 A C -0.273 177.156 177.584 -0.258 0.000 1.146 257 A CA -1.099 50.604 52.037 -0.557 0.000 0.827 257 A CB 0.514 19.025 19.000 -0.815 0.000 1.178 257 A HN 0.273 nan 8.150 nan 0.000 0.490 258 W N 0.000 121.277 121.300 -0.038 0.000 2.388 258 W HA 0.000 4.660 4.660 0.000 0.000 0.303 258 W CA 0.000 57.413 57.345 0.114 0.000 1.226 258 W CB 0.000 29.503 29.460 0.072 0.000 1.126 258 W HN 0.000 nan 8.180 nan 0.000 0.535