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 1zba_1_2 DATA FIRST_RESID 12 DATA SEQUENCE DRLLTTRNGH TTSTTQSSVG VTYGYSTEED HVAGPNTSGL ETRVVQAERF DATA SEQUENCE FKKFLFDWTT DKPFGYLTKL ELPTDHHGVF GHLVDSYAYM RNGWDVEVSA DATA SEQUENCE VGNQFNGGCL LVAMVPEWKA FDTREKYQLT LFPHQFISPR TNMTAHITVP DATA SEQUENCE YLGVNRYDQY KKHKPWTLVV MVLSPLTVSN TAAPQIKVYA NIAPTYVHVA DATA SEQUENCE GELPSKE 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.302 176.300 0.003 0.000 2.045 12 D CA 0.000 54.000 54.000 0.001 0.000 0.868 12 D CB 0.000 40.801 40.800 0.002 0.000 0.688 13 R N 1.999 122.501 120.500 0.003 0.000 2.651 13 R HA 0.417 4.758 4.340 0.000 0.000 0.282 13 R C -0.896 175.409 176.300 0.008 0.000 1.565 13 R CA -0.592 55.512 56.100 0.006 0.000 1.661 13 R CB 0.719 31.023 30.300 0.006 0.000 1.189 13 R HN 0.374 nan 8.270 nan 0.000 0.621 14 L N 1.861 123.089 121.223 0.008 0.000 2.276 14 L HA 0.449 4.789 4.340 0.000 0.000 0.286 14 L C -0.611 176.268 176.870 0.016 0.000 1.061 14 L CA -0.140 54.706 54.840 0.011 0.000 0.807 14 L CB 1.099 43.163 42.059 0.010 0.000 1.177 14 L HN 0.318 nan 8.230 nan 0.000 0.429 15 L N 3.322 124.559 121.223 0.022 0.000 2.438 15 L HA 0.498 4.838 4.340 0.000 0.000 0.270 15 L C -0.851 176.047 176.870 0.046 0.000 0.972 15 L CA -0.233 54.626 54.840 0.032 0.000 0.831 15 L CB 2.292 44.372 42.059 0.034 0.000 1.273 15 L HN 0.589 nan 8.230 nan 0.000 0.405 16 T N 1.863 116.449 114.554 0.052 0.000 2.809 16 T HA 0.533 4.883 4.350 0.000 0.000 0.284 16 T C -0.391 174.367 174.700 0.098 0.000 0.992 16 T CA -0.158 61.981 62.100 0.065 0.000 0.957 16 T CB 1.116 70.013 68.868 0.048 0.000 0.942 16 T HN 0.581 nan 8.240 nan 0.000 0.439 17 T N 5.019 119.664 114.554 0.152 0.000 2.867 17 T HA 0.564 4.914 4.350 0.000 0.000 0.282 17 T C -0.307 174.538 174.700 0.242 0.000 1.000 17 T CA -0.709 61.523 62.100 0.221 0.000 1.042 17 T CB 1.020 70.117 68.868 0.381 0.000 0.973 17 T HN 0.679 nan 8.240 nan 0.000 0.465 18 R N 2.477 123.073 120.500 0.161 0.000 2.513 18 R HA 0.452 4.792 4.340 0.000 0.000 0.301 18 R C -1.384 174.910 176.300 -0.010 0.000 0.968 18 R CA -0.619 55.551 56.100 0.116 0.000 0.872 18 R CB 0.749 31.096 30.300 0.078 0.000 1.177 18 R HN 0.653 nan 8.270 nan 0.000 0.444 19 N N 2.631 121.277 118.700 -0.090 0.000 2.577 19 N HA 0.347 5.087 4.740 0.000 0.000 0.275 19 N C -0.348 175.064 175.510 -0.162 0.000 1.091 19 N CA 0.382 53.279 53.050 -0.254 0.000 0.843 19 N CB 2.007 40.114 38.487 -0.634 0.000 1.295 19 N HN 0.951 nan 8.380 nan 0.000 0.530 20 G N 1.130 109.835 108.800 -0.158 0.000 2.550 20 G HA2 -0.330 3.630 3.960 0.000 0.000 0.277 20 G HA3 -0.330 3.630 3.960 0.000 0.000 0.277 20 G C -0.107 174.718 174.900 -0.124 0.000 1.190 20 G CA -0.188 44.778 45.100 -0.223 0.000 0.971 20 G HN 0.690 nan 8.290 nan 0.000 0.559 21 H N 1.851 120.939 119.070 0.030 0.000 2.645 21 H HA 0.379 4.935 4.556 0.000 0.000 0.300 21 H C 1.266 176.638 175.328 0.074 0.000 1.065 21 H CA 1.242 57.317 56.048 0.045 0.000 1.173 21 H CB -0.814 28.973 29.762 0.041 0.000 1.383 21 H HN 0.795 nan 8.280 nan 0.000 0.566 22 T N -1.297 113.367 114.554 0.184 0.000 2.861 22 T HA 0.546 4.896 4.350 0.000 0.000 0.287 22 T C 0.189 175.055 174.700 0.276 0.000 1.003 22 T CA -0.907 61.332 62.100 0.232 0.000 0.977 22 T CB 2.806 71.861 68.868 0.312 0.000 0.996 22 T HN 0.189 nan 8.240 nan 0.000 0.448 23 T N -0.908 113.781 114.554 0.226 0.000 2.906 23 T HA 0.797 5.147 4.350 0.000 0.000 0.295 23 T C -0.640 174.115 174.700 0.093 0.000 1.075 23 T CA -0.906 61.319 62.100 0.207 0.000 1.005 23 T CB 1.878 70.818 68.868 0.120 0.000 1.136 23 T HN 0.905 nan 8.240 nan 0.000 0.498 24 S N 0.709 116.445 115.700 0.060 0.000 2.575 24 S HA 0.696 5.166 4.470 0.000 0.000 0.278 24 S C -0.891 173.695 174.600 -0.024 0.000 1.139 24 S CA -0.411 57.728 58.200 -0.101 0.000 0.954 24 S CB 1.462 64.431 63.200 -0.386 0.000 1.054 24 S HN 1.328 nan 8.310 nan 0.000 0.483 25 T N 2.086 116.618 114.554 -0.036 0.000 2.886 25 T HA 0.764 5.114 4.350 0.000 0.000 0.292 25 T C -0.664 174.024 174.700 -0.020 0.000 1.012 25 T CA -0.357 61.739 62.100 -0.007 0.000 0.982 25 T CB 1.553 70.424 68.868 0.006 0.000 1.018 25 T HN 0.577 nan 8.240 nan 0.000 0.451 26 T N 3.383 117.935 114.554 -0.003 0.000 2.932 26 T HA 0.468 4.818 4.350 0.000 0.000 0.289 26 T C 0.606 175.306 174.700 0.001 0.000 1.039 26 T CA -0.905 61.191 62.100 -0.006 0.000 1.024 26 T CB 1.995 70.866 68.868 0.004 0.000 1.090 26 T HN 0.711 nan 8.240 nan 0.000 0.496 27 Q N 0.488 120.286 119.800 -0.003 0.000 2.194 27 Q HA 0.199 4.539 4.340 0.000 0.000 0.214 27 Q C 0.333 176.332 176.000 -0.001 0.000 0.838 27 Q CA -0.184 55.618 55.803 -0.002 0.000 0.972 27 Q CB 0.733 29.467 28.738 -0.006 0.000 1.131 27 Q HN 0.728 nan 8.270 nan 0.000 0.498 28 S N -0.875 114.826 115.700 0.002 0.000 2.399 28 S HA 0.303 4.773 4.470 0.000 0.000 0.198 28 S C -0.432 174.176 174.600 0.014 0.000 1.294 28 S CA -0.595 57.608 58.200 0.005 0.000 1.237 28 S CB 1.100 64.301 63.200 0.001 0.000 1.286 28 S HN 0.033 nan 8.310 nan 0.000 0.404 29 S N 0.337 116.046 115.700 0.015 0.000 2.586 29 S HA 0.567 5.037 4.470 0.000 0.000 0.274 29 S C 0.340 174.952 174.600 0.019 0.000 1.281 29 S CA -0.425 57.788 58.200 0.022 0.000 1.035 29 S CB 1.489 64.702 63.200 0.021 0.000 0.962 29 S HN 0.581 nan 8.310 nan 0.000 0.512 30 V N 3.718 123.645 119.914 0.022 0.000 3.253 30 V HA 0.503 4.624 4.120 0.000 0.000 0.320 30 V C 0.684 176.783 176.094 0.008 0.000 1.442 30 V CA 0.970 63.284 62.300 0.023 0.000 1.097 30 V CB -0.479 31.369 31.823 0.042 0.000 1.008 30 V HN 1.330 nan 8.190 nan 0.000 0.463 31 G N 0.120 108.915 108.800 -0.008 0.000 2.631 31 G HA2 -0.061 3.899 3.960 0.000 0.000 0.504 31 G HA3 -0.061 3.899 3.960 0.000 0.000 0.504 31 G C -0.865 173.974 174.900 -0.101 0.000 1.306 31 G CA -0.337 44.739 45.100 -0.040 0.000 0.897 31 G HN 0.469 nan 8.290 nan 0.000 0.520 32 V N 0.300 120.111 119.914 -0.171 0.000 2.495 32 V HA 0.704 4.824 4.120 0.000 0.000 0.298 32 V C 0.463 176.369 176.094 -0.313 0.000 1.031 32 V CA -0.254 61.833 62.300 -0.355 0.000 0.871 32 V CB 1.863 33.321 31.823 -0.608 0.000 0.988 32 V HN 0.991 nan 8.190 nan 0.000 0.432 33 T N 4.653 119.013 114.554 -0.323 0.000 2.749 33 T HA 0.532 4.882 4.350 0.000 0.000 0.287 33 T C -0.833 173.645 174.700 -0.372 0.000 0.970 33 T CA -0.021 61.928 62.100 -0.253 0.000 0.980 33 T CB 0.210 68.948 68.868 -0.216 0.000 0.924 33 T HN 0.409 nan 8.240 nan 0.000 0.456 34 Y N 1.397 121.650 120.300 -0.077 0.000 2.320 34 Y HA 0.538 5.088 4.550 0.000 0.000 0.334 34 Y C 0.986 176.839 175.900 -0.078 0.000 1.055 34 Y CA -0.641 57.424 58.100 -0.057 0.000 1.143 34 Y CB 1.325 39.768 38.460 -0.028 0.000 1.193 34 Y HN 0.753 nan 8.280 nan 0.000 0.477 35 G N 2.068 110.875 108.800 0.012 0.000 2.368 35 G HA2 0.389 4.349 3.960 0.000 0.000 0.320 35 G HA3 0.389 4.349 3.960 0.000 0.000 0.320 35 G C -0.968 173.959 174.900 0.045 0.000 1.158 35 G CA -0.331 44.690 45.100 -0.132 0.000 0.912 35 G HN 0.792 nan 8.290 nan 0.000 0.456 36 Y N 0.145 120.565 120.300 0.200 0.000 4.138 36 Y HA -0.264 4.286 4.550 0.000 0.000 0.347 36 Y C 1.149 177.133 175.900 0.140 0.000 1.116 36 Y CA 1.204 59.413 58.100 0.181 0.000 2.132 36 Y CB -1.711 36.896 38.460 0.245 0.000 0.967 36 Y HN 0.962 nan 8.280 nan 0.000 0.470 37 S N -2.544 113.324 115.700 0.280 0.000 2.595 37 S HA 0.553 5.023 4.470 0.000 0.000 0.270 37 S C 0.371 175.049 174.600 0.130 0.000 1.145 37 S CA 0.065 58.370 58.200 0.176 0.000 0.825 37 S CB 1.546 64.848 63.200 0.171 0.000 1.107 37 S HN 0.075 nan 8.310 nan 0.000 0.461 38 T N 1.735 116.310 114.554 0.034 0.000 3.014 38 T HA 0.298 4.648 4.350 0.000 0.000 0.250 38 T C -0.135 174.538 174.700 -0.044 0.000 1.060 38 T CA 0.417 62.471 62.100 -0.076 0.000 1.040 38 T CB -0.152 68.617 68.868 -0.164 0.000 0.971 38 T HN 0.662 nan 8.240 nan 0.000 0.497 39 E N 0.184 120.376 120.200 -0.013 0.000 2.446 39 E HA 0.460 4.810 4.350 0.000 0.000 0.276 39 E C -1.287 175.283 176.600 -0.050 0.000 0.969 39 E CA -0.993 55.372 56.400 -0.058 0.000 0.800 39 E CB 1.287 30.935 29.700 -0.086 0.000 1.341 39 E HN -0.048 nan 8.360 nan 0.000 0.460 40 E N 1.683 121.788 120.200 -0.158 0.000 2.349 40 E HA 0.092 4.442 4.350 0.000 0.000 0.265 40 E C -0.335 176.229 176.600 -0.059 0.000 1.064 40 E CA -0.176 56.156 56.400 -0.113 0.000 0.886 40 E CB 0.938 30.468 29.700 -0.283 0.000 1.036 40 E HN 0.517 nan 8.360 nan 0.000 0.413 41 D N -0.311 120.098 120.400 0.015 0.000 2.398 41 D HA -0.042 4.598 4.640 0.000 0.000 0.264 41 D C 0.029 176.365 176.300 0.060 0.000 1.263 41 D CA -0.175 53.848 54.000 0.037 0.000 1.037 41 D CB 0.008 40.850 40.800 0.071 0.000 1.101 41 D HN 0.404 nan 8.370 nan 0.000 0.551 42 H N -1.094 117.953 119.070 -0.039 0.000 2.929 42 H HA 0.165 4.721 4.556 0.000 0.000 0.317 42 H C 1.202 176.488 175.328 -0.071 0.000 1.031 42 H CA -0.430 55.586 56.048 -0.054 0.000 1.466 42 H CB 0.918 30.662 29.762 -0.029 0.000 1.482 42 H HN 0.276 nan 8.280 nan 0.000 0.561 43 V N 2.209 122.051 119.914 -0.121 0.000 3.541 43 V HA 0.289 4.409 4.120 0.000 0.000 0.267 43 V C 0.963 176.922 176.094 -0.225 0.000 1.213 43 V CA 0.833 62.974 62.300 -0.266 0.000 1.149 43 V CB 0.138 31.605 31.823 -0.593 0.000 0.822 43 V HN 0.647 nan 8.190 nan 0.000 0.462 44 A N 0.913 123.414 122.820 -0.532 0.000 3.047 44 A HA 0.821 5.141 4.320 0.000 0.000 0.337 44 A C 0.583 177.898 177.584 -0.450 0.000 1.143 44 A CA 0.222 51.991 52.037 -0.447 0.000 0.905 44 A CB -0.525 18.234 19.000 -0.402 0.000 1.088 44 A HN 0.644 nan 8.150 nan 0.000 0.488 45 G N 0.704 109.362 108.800 -0.237 0.000 2.557 45 G HA2 0.559 4.519 3.960 0.000 0.000 0.302 45 G HA3 0.559 4.519 3.960 0.000 0.000 0.302 45 G C -0.981 173.845 174.900 -0.122 0.000 1.311 45 G CA -1.200 43.817 45.100 -0.139 0.000 1.030 45 G HN 0.243 nan 8.290 nan 0.000 0.509 46 P HA -0.100 nan 4.420 nan 0.000 0.223 46 P C 1.175 178.404 177.300 -0.119 0.000 1.151 46 P CA 0.804 63.852 63.100 -0.087 0.000 0.787 46 P CB 0.062 31.729 31.700 -0.055 0.000 0.788 47 N N 0.649 119.265 118.700 -0.140 0.000 2.453 47 N HA -0.084 4.656 4.740 0.000 0.000 0.183 47 N C 0.977 176.308 175.510 -0.297 0.000 1.041 47 N CA 1.697 54.629 53.050 -0.197 0.000 0.900 47 N CB -1.195 37.180 38.487 -0.187 0.000 0.961 47 N HN 0.213 nan 8.380 nan 0.000 0.443 48 T N -4.179 110.180 114.554 -0.326 0.000 3.132 48 T HA 0.366 4.716 4.350 0.000 0.000 0.274 48 T C 0.510 175.073 174.700 -0.229 0.000 1.011 48 T CA -0.044 61.833 62.100 -0.372 0.000 0.899 48 T CB 0.248 68.759 68.868 -0.594 0.000 1.089 48 T HN 0.134 nan 8.240 nan 0.000 0.543 49 S N 0.884 116.481 115.700 -0.171 0.000 3.469 49 S HA -0.161 4.309 4.470 0.000 0.000 0.628 49 S C 1.257 175.788 174.600 -0.114 0.000 2.687 49 S CA 0.970 59.101 58.200 -0.115 0.000 3.829 49 S CB -1.480 61.666 63.200 -0.090 0.000 0.258 49 S HN 1.046 nan 8.310 nan 0.000 1.222 50 G N -0.340 108.411 108.800 -0.082 0.000 3.523 50 G HA2 0.455 4.415 3.960 0.000 0.000 0.270 50 G HA3 0.455 4.415 3.960 0.000 0.000 0.270 50 G C 0.389 175.250 174.900 -0.064 0.000 1.134 50 G CA -0.170 44.887 45.100 -0.072 0.000 0.825 50 G HN 0.348 nan 8.290 nan 0.000 0.534 51 L N 1.073 122.247 121.223 -0.081 0.000 2.599 51 L HA 0.143 4.483 4.340 0.000 0.000 0.230 51 L C 1.439 178.274 176.870 -0.059 0.000 1.141 51 L CA 0.355 55.160 54.840 -0.058 0.000 0.877 51 L CB -0.915 41.116 42.059 -0.047 0.000 1.009 51 L HN 0.449 nan 8.230 nan 0.000 0.447 52 E N 1.276 121.421 120.200 -0.092 0.000 2.374 52 E HA 0.294 4.644 4.350 0.000 0.000 0.260 52 E C -0.165 176.446 176.600 0.017 0.000 1.101 52 E CA -0.100 56.267 56.400 -0.054 0.000 0.907 52 E CB 1.236 30.902 29.700 -0.057 0.000 1.014 52 E HN 0.141 nan 8.360 nan 0.000 0.427 53 T N -0.750 113.814 114.554 0.017 0.000 2.894 53 T HA 0.557 4.907 4.350 0.000 0.000 0.309 53 T C -0.458 174.183 174.700 -0.097 0.000 1.208 53 T CA -1.158 60.936 62.100 -0.010 0.000 1.016 53 T CB 1.733 70.566 68.868 -0.059 0.000 1.192 53 T HN 0.570 nan 8.240 nan 0.000 0.491 54 R N 0.636 121.021 120.500 -0.192 0.000 2.349 54 R HA 0.666 5.006 4.340 0.000 0.000 0.299 54 R C -0.784 175.350 176.300 -0.277 0.000 1.027 54 R CA -0.664 55.149 56.100 -0.479 0.000 0.958 54 R CB 1.199 31.240 30.300 -0.432 0.000 1.047 54 R HN 0.727 nan 8.270 nan 0.000 0.468 55 V N 6.901 126.651 119.914 -0.273 0.000 2.320 55 V HA 0.219 4.339 4.120 0.000 0.000 0.268 55 V C 0.341 176.356 176.094 -0.132 0.000 1.021 55 V CA -0.476 61.725 62.300 -0.164 0.000 0.813 55 V CB 1.271 33.009 31.823 -0.143 0.000 1.054 55 V HN 0.826 nan 8.190 nan 0.000 0.444 56 V N 4.953 124.789 119.914 -0.129 0.000 2.453 56 V HA -0.220 3.900 4.120 0.000 0.000 0.252 56 V C 2.358 178.391 176.094 -0.100 0.000 1.068 56 V CA 2.688 64.912 62.300 -0.127 0.000 1.070 56 V CB -0.365 31.387 31.823 -0.118 0.000 0.664 56 V HN 0.952 nan 8.190 nan 0.000 0.461 57 Q N -0.296 119.468 119.800 -0.060 0.000 2.364 57 Q HA -0.005 4.335 4.340 0.000 0.000 0.209 57 Q C 2.009 178.015 176.000 0.010 0.000 0.977 57 Q CA 1.364 57.150 55.803 -0.028 0.000 0.885 57 Q CB -0.422 28.322 28.738 0.010 0.000 0.941 57 Q HN 0.679 nan 8.270 nan 0.000 0.464 58 A N 0.337 123.167 122.820 0.016 0.000 2.218 58 A HA 0.010 4.330 4.320 0.000 0.000 0.209 58 A C 0.199 177.817 177.584 0.056 0.000 1.168 58 A CA 0.009 52.100 52.037 0.089 0.000 0.804 58 A CB 0.154 19.244 19.000 0.150 0.000 0.834 58 A HN 0.208 nan 8.150 nan 0.000 0.482 59 E N 1.369 121.546 120.200 -0.038 0.000 1.964 59 E HA 0.309 4.659 4.350 0.000 0.000 0.264 59 E C -0.405 176.116 176.600 -0.131 0.000 1.120 59 E CA -0.202 56.133 56.400 -0.109 0.000 1.061 59 E CB 0.032 29.622 29.700 -0.183 0.000 1.190 59 E HN 0.611 nan 8.360 nan 0.000 0.459 60 R N 0.481 120.941 120.500 -0.067 0.000 2.752 60 R HA 0.432 4.772 4.340 0.000 0.000 0.271 60 R C -0.922 175.390 176.300 0.021 0.000 1.026 60 R CA -1.011 55.053 56.100 -0.059 0.000 0.901 60 R CB 0.840 31.179 30.300 0.066 0.000 1.243 60 R HN -0.005 nan 8.270 nan 0.000 0.463 61 F N 1.807 121.806 119.950 0.082 0.000 2.456 61 F HA 0.337 4.864 4.527 0.000 0.000 0.358 61 F C 0.204 176.082 175.800 0.130 0.000 1.095 61 F CA -0.131 57.889 58.000 0.033 0.000 1.216 61 F CB 0.685 39.667 39.000 -0.030 0.000 1.125 61 F HN 0.391 nan 8.300 nan 0.000 0.549 62 F N 0.589 120.702 119.950 0.272 0.000 2.598 62 F HA 0.799 5.326 4.527 0.000 0.000 0.327 62 F C -1.366 174.492 175.800 0.096 0.000 1.057 62 F CA -1.501 56.582 58.000 0.138 0.000 0.957 62 F CB 1.271 40.319 39.000 0.081 0.000 1.278 62 F HN 0.218 nan 8.300 nan 0.000 0.484 63 K N 1.215 121.735 120.400 0.199 0.000 2.267 63 K HA 0.683 5.003 4.320 0.000 0.000 0.246 63 K C -1.484 175.223 176.600 0.178 0.000 0.954 63 K CA -1.208 55.127 56.287 0.080 0.000 0.824 63 K CB 2.210 34.745 32.500 0.058 0.000 1.167 63 K HN 0.575 nan 8.250 nan 0.000 0.431 64 K N 1.769 122.253 120.400 0.141 0.000 2.550 64 K HA 0.264 4.584 4.320 0.000 0.000 0.252 64 K C -1.863 174.855 176.600 0.198 0.000 0.943 64 K CA -0.549 55.844 56.287 0.176 0.000 0.806 64 K CB 0.892 33.456 32.500 0.107 0.000 1.289 64 K HN 0.516 nan 8.250 nan 0.000 0.435 65 F N 5.428 125.422 119.950 0.073 0.000 2.443 65 F HA 0.214 4.741 4.527 0.000 0.000 0.353 65 F C -0.194 175.522 175.800 -0.139 0.000 1.101 65 F CA -0.231 57.672 58.000 -0.161 0.000 1.226 65 F CB 0.543 39.441 39.000 -0.170 0.000 1.140 65 F HN 0.528 nan 8.300 nan 0.000 0.557 66 L N 5.759 126.322 121.223 -1.101 0.000 2.416 66 L HA 0.385 4.725 4.340 0.000 0.000 0.188 66 L C -0.305 176.083 176.870 -0.803 0.000 1.145 66 L CA 0.911 55.340 54.840 -0.685 0.000 0.826 66 L CB -0.754 41.135 42.059 -0.282 0.000 1.064 66 L HN 0.741 nan 8.230 nan 0.000 0.490 67 F N -3.455 115.766 119.950 -1.214 0.000 2.858 67 F HA 0.479 5.006 4.527 0.000 0.000 0.319 67 F C -1.604 174.060 175.800 -0.226 0.000 1.166 67 F CA -1.619 56.009 58.000 -0.619 0.000 0.899 67 F CB 0.432 39.324 39.000 -0.180 0.000 1.332 67 F HN -0.232 nan 8.300 nan 0.000 0.461 68 D N 1.752 122.145 120.400 -0.012 0.000 2.317 68 D HA 0.096 4.736 4.640 0.000 0.000 0.234 68 D C -1.438 174.802 176.300 -0.100 0.000 1.112 68 D CA 0.313 54.280 54.000 -0.055 0.000 0.840 68 D CB 1.114 41.989 40.800 0.124 0.000 1.078 68 D HN 0.605 nan 8.370 nan 0.000 0.486 69 W N 4.690 125.681 121.300 -0.515 0.000 2.481 69 W HA 0.198 4.858 4.660 0.000 0.000 0.320 69 W C -0.128 176.326 176.519 -0.108 0.000 1.209 69 W CA -0.909 56.275 57.345 -0.269 0.000 1.400 69 W CB -0.134 29.147 29.460 -0.298 0.000 1.361 69 W HN 0.190 nan 8.180 nan 0.000 0.456 70 T N 0.790 115.389 114.554 0.074 0.000 2.942 70 T HA 0.309 4.659 4.350 0.000 0.000 0.289 70 T C 1.260 175.895 174.700 -0.108 0.000 1.044 70 T CA 0.033 62.086 62.100 -0.079 0.000 1.023 70 T CB 1.539 70.390 68.868 -0.028 0.000 1.123 70 T HN 0.354 nan 8.240 nan 0.000 0.512 71 T N -1.329 113.147 114.554 -0.129 0.000 2.929 71 T HA -0.152 4.198 4.350 0.000 0.000 0.271 71 T C 1.275 175.961 174.700 -0.024 0.000 1.085 71 T CA 1.486 63.528 62.100 -0.096 0.000 1.125 71 T CB -0.657 68.160 68.868 -0.084 0.000 0.874 71 T HN 0.838 nan 8.240 nan 0.000 0.494 72 D N 0.773 121.164 120.400 -0.016 0.000 2.349 72 D HA -0.023 4.617 4.640 0.000 0.000 0.215 72 D C 0.386 176.692 176.300 0.011 0.000 1.016 72 D CA 0.033 54.035 54.000 0.004 0.000 0.870 72 D CB -0.068 40.731 40.800 -0.001 0.000 0.917 72 D HN 0.360 nan 8.370 nan 0.000 0.524 73 K N 2.848 123.245 120.400 -0.004 0.000 2.316 73 K HA 0.235 4.555 4.320 0.000 0.000 0.289 73 K C -2.199 174.470 176.600 0.114 0.000 1.070 73 K CA -1.390 54.870 56.287 -0.046 0.000 0.928 73 K CB 1.400 33.730 32.500 -0.283 0.000 1.039 73 K HN 0.177 nan 8.250 nan 0.000 0.480 74 P HA 0.060 nan 4.420 nan 0.000 0.279 74 P C -0.422 176.997 177.300 0.198 0.000 1.276 74 P CA -0.714 62.492 63.100 0.176 0.000 0.801 74 P CB 0.495 32.283 31.700 0.146 0.000 1.127 75 F N 0.642 120.653 119.950 0.103 0.000 2.629 75 F HA 0.294 4.821 4.527 0.000 0.000 0.377 75 F C 1.353 177.182 175.800 0.050 0.000 1.101 75 F CA 1.841 59.877 58.000 0.060 0.000 1.301 75 F CB -0.578 38.429 39.000 0.013 0.000 1.062 75 F HN 0.754 nan 8.300 nan 0.000 0.583 76 G N 3.918 112.159 108.800 -0.932 0.000 2.254 76 G HA2 -0.334 3.626 3.960 0.000 0.000 0.225 76 G HA3 -0.334 3.626 3.960 0.000 0.000 0.225 76 G C 0.068 174.764 174.900 -0.340 0.000 1.003 76 G CA -0.042 44.552 45.100 -0.843 0.000 0.622 76 G HN 1.027 nan 8.290 nan 0.000 0.507 77 Y N 1.491 121.634 120.300 -0.261 0.000 2.717 77 Y HA 0.482 5.032 4.550 0.000 0.000 0.330 77 Y C 0.330 176.067 175.900 -0.271 0.000 1.217 77 Y CA 0.829 58.811 58.100 -0.197 0.000 1.506 77 Y CB 0.319 38.711 38.460 -0.114 0.000 1.268 77 Y HN 0.527 nan 8.280 nan 0.000 0.561 78 L N 6.278 126.973 121.223 -0.880 0.000 2.455 78 L HA 0.564 4.904 4.340 0.000 0.000 0.264 78 L C -1.301 175.129 176.870 -0.733 0.000 0.968 78 L CA -0.320 54.148 54.840 -0.620 0.000 0.827 78 L CB 2.232 44.100 42.059 -0.317 0.000 1.317 78 L HN 0.635 nan 8.230 nan 0.000 0.407 79 T N 3.717 117.892 114.554 -0.631 0.000 2.829 79 T HA 0.509 4.859 4.350 0.000 0.000 0.280 79 T C -1.045 173.416 174.700 -0.399 0.000 0.999 79 T CA -0.658 61.124 62.100 -0.529 0.000 0.983 79 T CB 1.604 70.122 68.868 -0.583 0.000 0.968 79 T HN 0.665 nan 8.240 nan 0.000 0.446 80 K N 1.564 121.722 120.400 -0.403 0.000 2.385 80 K HA 0.832 5.152 4.320 0.000 0.000 0.248 80 K C -1.639 174.721 176.600 -0.400 0.000 0.955 80 K CA -1.169 54.841 56.287 -0.461 0.000 0.816 80 K CB 1.823 33.858 32.500 -0.775 0.000 1.250 80 K HN 0.379 nan 8.250 nan 0.000 0.434 81 L N 1.608 122.609 121.223 -0.370 0.000 2.457 81 L HA 0.319 4.659 4.340 0.000 0.000 0.266 81 L C -1.241 175.446 176.870 -0.306 0.000 0.979 81 L CA -0.119 54.545 54.840 -0.294 0.000 0.857 81 L CB 1.763 43.678 42.059 -0.238 0.000 1.213 81 L HN 0.760 nan 8.230 nan 0.000 0.418 82 E N 4.427 124.456 120.200 -0.287 0.000 2.316 82 E HA 0.342 4.692 4.350 0.000 0.000 0.275 82 E C -1.036 175.441 176.600 -0.205 0.000 1.029 82 E CA -0.459 55.801 56.400 -0.234 0.000 0.871 82 E CB 1.084 30.668 29.700 -0.193 0.000 1.022 82 E HN 0.299 nan 8.360 nan 0.000 0.418 83 L N 5.422 126.516 121.223 -0.214 0.000 2.329 83 L HA 0.411 4.751 4.340 0.000 0.000 0.279 83 L C -2.152 174.690 176.870 -0.047 0.000 1.014 83 L CA -2.713 51.952 54.840 -0.292 0.000 0.814 83 L CB 1.004 42.574 42.059 -0.815 0.000 1.257 83 L HN 0.397 nan 8.230 nan 0.000 0.424 84 P HA 0.166 nan 4.420 nan 0.000 0.274 84 P C -0.419 176.872 177.300 -0.015 0.000 1.231 84 P CA -0.200 62.931 63.100 0.051 0.000 0.790 84 P CB 1.426 33.296 31.700 0.283 0.000 0.951 85 T N -0.156 114.382 114.554 -0.027 0.000 2.889 85 T HA 0.200 4.550 4.350 0.000 0.000 0.278 85 T C -0.395 174.298 174.700 -0.012 0.000 0.995 85 T CA -0.707 61.380 62.100 -0.023 0.000 0.966 85 T CB 0.265 69.124 68.868 -0.014 0.000 1.237 85 T HN 0.254 nan 8.240 nan 0.000 0.591 86 D N 2.166 122.550 120.400 -0.027 0.000 2.493 86 D HA 0.098 4.738 4.640 0.000 0.000 0.240 86 D C -0.336 175.847 176.300 -0.194 0.000 1.142 86 D CA 0.831 54.777 54.000 -0.090 0.000 0.872 86 D CB 0.125 40.897 40.800 -0.046 0.000 1.173 86 D HN 0.426 nan 8.370 nan 0.000 0.467 87 H N 2.180 121.011 119.070 -0.399 0.000 2.759 87 H HA 0.143 4.699 4.556 0.000 0.000 0.354 87 H C -0.277 174.766 175.328 -0.475 0.000 1.074 87 H CA -0.386 55.422 56.048 -0.400 0.000 1.226 87 H CB 1.001 30.627 29.762 -0.227 0.000 1.648 87 H HN 0.492 nan 8.280 nan 0.000 0.529 88 H N 2.601 121.623 119.070 -0.081 0.000 2.528 88 H HA 0.218 4.774 4.556 0.000 0.000 0.282 88 H C 0.963 176.354 175.328 0.105 0.000 1.097 88 H CA 0.289 56.365 56.048 0.047 0.000 1.121 88 H CB 0.997 30.757 29.762 -0.004 0.000 1.590 88 H HN 0.642 nan 8.280 nan 0.000 0.553 89 G N 0.272 109.261 108.800 0.314 0.000 2.890 89 G HA2 0.238 4.198 3.960 0.000 0.000 0.189 89 G HA3 0.238 4.198 3.960 0.000 0.000 0.189 89 G C 1.127 176.253 174.900 0.377 0.000 1.342 89 G CA 0.188 45.507 45.100 0.365 0.000 1.026 89 G HN 0.130 nan 8.290 nan 0.000 0.579 90 V N -1.131 118.961 119.914 0.297 0.000 2.515 90 V HA -0.023 4.097 4.120 0.000 0.000 0.250 90 V C 2.139 178.318 176.094 0.140 0.000 1.058 90 V CA 2.315 64.733 62.300 0.198 0.000 1.064 90 V CB -0.828 31.079 31.823 0.140 0.000 0.675 90 V HN 0.513 nan 8.190 nan 0.000 0.461 91 F N 2.562 122.417 119.950 -0.159 0.000 2.134 91 F HA 0.131 4.658 4.527 0.000 0.000 0.299 91 F C 2.294 177.956 175.800 -0.229 0.000 1.097 91 F CA 2.006 59.791 58.000 -0.360 0.000 1.264 91 F CB -0.820 37.684 39.000 -0.826 0.000 1.001 91 F HN 0.256 nan 8.300 nan 0.000 0.479 92 G N -1.422 107.370 108.800 -0.013 0.000 2.422 92 G HA2 -0.365 3.595 3.960 0.000 0.000 0.218 92 G HA3 -0.365 3.595 3.960 0.000 0.000 0.218 92 G C 1.415 176.338 174.900 0.040 0.000 1.146 92 G CA 1.208 46.353 45.100 0.075 0.000 0.769 92 G HN 0.530 nan 8.290 nan 0.000 0.547 93 H N -0.104 118.974 119.070 0.012 0.000 2.353 93 H HA 0.028 4.584 4.556 0.000 0.000 0.300 93 H C 2.411 177.735 175.328 -0.007 0.000 1.090 93 H CA 1.002 57.059 56.048 0.016 0.000 1.327 93 H CB -0.170 29.620 29.762 0.047 0.000 1.383 93 H HN 0.179 nan 8.280 nan 0.000 0.508 94 L N 0.012 121.202 121.223 -0.055 0.000 2.043 94 L HA -0.167 4.173 4.340 0.000 0.000 0.212 94 L C 2.593 179.404 176.870 -0.098 0.000 1.075 94 L CA 1.201 56.004 54.840 -0.061 0.000 0.752 94 L CB -1.018 40.912 42.059 -0.216 0.000 0.891 94 L HN 0.260 nan 8.230 nan 0.000 0.432 95 V N -0.551 119.240 119.914 -0.205 0.000 2.594 95 V HA -0.250 3.870 4.120 0.000 0.000 0.253 95 V C 1.841 177.876 176.094 -0.098 0.000 1.069 95 V CA 1.687 63.914 62.300 -0.122 0.000 1.082 95 V CB -0.556 31.221 31.823 -0.078 0.000 0.680 95 V HN 0.424 nan 8.190 nan 0.000 0.469 96 D N -0.736 119.576 120.400 -0.146 0.000 2.346 96 D HA 0.037 4.677 4.640 0.000 0.000 0.206 96 D C 2.139 178.286 176.300 -0.255 0.000 1.001 96 D CA 0.773 54.676 54.000 -0.161 0.000 0.871 96 D CB 0.496 41.219 40.800 -0.129 0.000 0.943 96 D HN 0.420 nan 8.370 nan 0.000 0.518 97 S N -0.762 114.726 115.700 -0.352 0.000 2.502 97 S HA 0.109 4.579 4.470 0.000 0.000 0.215 97 S C 0.071 174.252 174.600 -0.698 0.000 1.009 97 S CA -0.134 57.746 58.200 -0.534 0.000 0.908 97 S CB 0.623 63.401 63.200 -0.703 0.000 0.801 97 S HN 0.163 nan 8.310 nan 0.000 0.505 98 Y N -0.306 119.889 120.300 -0.176 0.000 2.462 98 Y HA 0.642 5.192 4.550 0.000 0.000 0.346 98 Y C 0.974 176.768 175.900 -0.177 0.000 0.976 98 Y CA -0.917 57.101 58.100 -0.136 0.000 1.044 98 Y CB 1.215 39.617 38.460 -0.097 0.000 1.230 98 Y HN -0.023 nan 8.280 nan 0.000 0.455 99 A N 1.922 124.695 122.820 -0.078 0.000 1.969 99 A HA -0.007 4.313 4.320 0.000 0.000 0.218 99 A C -0.428 176.787 177.584 -0.614 0.000 1.169 99 A CA 1.505 53.315 52.037 -0.379 0.000 0.635 99 A CB -0.355 18.373 19.000 -0.454 0.000 0.810 99 A HN 0.665 nan 8.150 nan 0.000 0.445 100 Y N -2.165 118.153 120.300 0.029 0.000 2.545 100 Y HA 0.754 5.304 4.550 0.000 0.000 0.348 100 Y C -0.053 175.871 175.900 0.041 0.000 1.002 100 Y CA -0.845 57.264 58.100 0.016 0.000 1.039 100 Y CB 1.657 40.131 38.460 0.023 0.000 1.271 100 Y HN 0.075 nan 8.280 nan 0.000 0.467 101 M N 2.198 121.857 119.600 0.099 0.000 2.644 101 M HA 0.651 5.131 4.480 0.000 0.000 0.273 101 M C -1.538 174.525 176.300 -0.395 0.000 1.253 101 M CA -0.881 54.367 55.300 -0.088 0.000 0.852 101 M CB 4.076 36.547 32.600 -0.215 0.000 1.708 101 M HN 0.781 nan 8.290 nan 0.000 0.471 102 R N 1.120 121.366 120.500 -0.424 0.000 2.629 102 R HA 0.778 5.118 4.340 0.000 0.000 0.266 102 R C -2.023 174.151 176.300 -0.210 0.000 1.051 102 R CA -0.908 54.782 56.100 -0.683 0.000 0.895 102 R CB 1.775 31.113 30.300 -1.603 0.000 1.246 102 R HN 0.891 nan 8.270 nan 0.000 0.459 103 N N 0.398 119.092 118.700 -0.009 0.000 3.545 103 N HA 0.256 4.996 4.740 0.000 0.000 0.227 103 N C -1.319 174.169 175.510 -0.036 0.000 1.380 103 N CA -0.615 52.439 53.050 0.006 0.000 0.892 103 N CB 1.450 39.902 38.487 -0.058 0.000 1.441 103 N HN 0.726 nan 8.380 nan 0.000 0.497 104 G N -0.849 107.874 108.800 -0.128 0.000 2.795 104 G HA2 0.720 4.680 3.960 0.000 0.000 0.267 104 G HA3 0.720 4.680 3.960 0.000 0.000 0.267 104 G C -1.693 172.855 174.900 -0.586 0.000 1.362 104 G CA -0.863 44.130 45.100 -0.180 0.000 1.048 104 G HN 0.510 nan 8.290 nan 0.000 0.547 105 W N -1.215 120.033 121.300 -0.086 0.000 2.998 105 W HA 0.466 5.126 4.660 0.000 0.000 0.335 105 W C -1.438 174.986 176.519 -0.158 0.000 1.110 105 W CA -0.566 56.685 57.345 -0.157 0.000 1.230 105 W CB 2.400 31.706 29.460 -0.257 0.000 1.405 105 W HN 0.414 nan 8.180 nan 0.000 0.493 106 D N 2.248 122.719 120.400 0.119 0.000 2.441 106 D HA 0.493 5.133 4.640 0.000 0.000 0.231 106 D C -1.399 174.897 176.300 -0.006 0.000 1.073 106 D CA -0.259 53.770 54.000 0.047 0.000 0.850 106 D CB 1.322 42.122 40.800 -0.000 0.000 1.062 106 D HN 0.078 nan 8.370 nan 0.000 0.524 107 V N 3.896 123.755 119.914 -0.091 0.000 2.459 107 V HA 0.454 4.574 4.120 0.000 0.000 0.295 107 V C -0.005 175.880 176.094 -0.349 0.000 1.029 107 V CA -0.808 61.380 62.300 -0.188 0.000 0.874 107 V CB 1.693 33.401 31.823 -0.191 0.000 0.985 107 V HN 0.505 nan 8.190 nan 0.000 0.438 108 E N 3.310 123.315 120.200 -0.324 0.000 2.224 108 E HA 0.673 5.023 4.350 0.000 0.000 0.265 108 E C -1.896 174.572 176.600 -0.220 0.000 0.878 108 E CA -0.457 55.727 56.400 -0.360 0.000 0.759 108 E CB 2.257 31.713 29.700 -0.408 0.000 1.164 108 E HN 0.474 nan 8.360 nan 0.000 0.414 109 V N 3.573 123.393 119.914 -0.157 0.000 2.444 109 V HA 0.339 4.460 4.120 0.000 0.000 0.294 109 V C -0.434 175.621 176.094 -0.065 0.000 1.022 109 V CA -0.721 61.515 62.300 -0.106 0.000 0.850 109 V CB 1.681 33.444 31.823 -0.100 0.000 0.992 109 V HN 0.735 nan 8.190 nan 0.000 0.426 110 S N 3.378 119.060 115.700 -0.030 0.000 2.437 110 S HA 0.850 5.321 4.470 0.000 0.000 0.305 110 S C -0.204 174.421 174.600 0.041 0.000 1.109 110 S CA -0.329 57.874 58.200 0.005 0.000 1.099 110 S CB 1.840 65.041 63.200 0.001 0.000 1.004 110 S HN 1.245 nan 8.310 nan 0.000 0.475 111 A N 2.937 125.789 122.820 0.053 0.000 2.893 111 A HA 0.581 4.901 4.320 0.000 0.000 0.333 111 A C -0.231 177.422 177.584 0.115 0.000 1.152 111 A CA -0.741 51.351 52.037 0.092 0.000 0.782 111 A CB 0.280 19.347 19.000 0.112 0.000 1.108 111 A HN 1.511 nan 8.150 nan 0.000 0.469 112 V N 2.593 122.564 119.914 0.094 0.000 2.385 112 V HA 0.808 4.928 4.120 0.000 0.000 0.269 112 V C 0.454 176.581 176.094 0.056 0.000 1.043 112 V CA 0.923 63.262 62.300 0.065 0.000 0.906 112 V CB 0.633 32.478 31.823 0.036 0.000 0.995 112 V HN 0.897 nan 8.190 nan 0.000 0.467 113 G N 5.742 114.565 108.800 0.038 0.000 3.377 113 G HA2 0.476 4.436 3.960 0.000 0.000 0.182 113 G HA3 0.476 4.436 3.960 0.000 0.000 0.182 113 G C -0.402 174.497 174.900 -0.002 0.000 1.166 113 G CA -0.126 44.979 45.100 0.009 0.000 0.771 113 G HN 1.068 nan 8.290 nan 0.000 0.701 114 N N -1.752 116.937 118.700 -0.019 0.000 2.902 114 N HA 0.185 4.925 4.740 0.000 0.000 0.268 114 N C 0.552 175.985 175.510 -0.129 0.000 1.450 114 N CA -0.400 52.619 53.050 -0.051 0.000 0.819 114 N CB 1.403 39.886 38.487 -0.006 0.000 1.540 114 N HN 0.370 nan 8.380 nan 0.000 0.545 115 Q N 0.032 119.655 119.800 -0.295 0.000 2.500 115 Q HA -0.038 4.302 4.340 0.000 0.000 0.213 115 Q C -0.003 175.682 176.000 -0.525 0.000 0.974 115 Q CA 1.262 56.807 55.803 -0.430 0.000 0.918 115 Q CB -0.457 27.963 28.738 -0.530 0.000 0.980 115 Q HN 0.667 nan 8.270 nan 0.000 0.505 116 F N 0.958 120.897 119.950 -0.019 0.000 2.727 116 F HA 0.292 4.820 4.527 0.000 0.000 0.302 116 F C 0.327 176.101 175.800 -0.043 0.000 1.097 116 F CA -0.785 57.199 58.000 -0.026 0.000 1.330 116 F CB -0.044 38.940 39.000 -0.027 0.000 1.084 116 F HN 0.017 nan 8.300 nan 0.000 0.578 117 N N -0.591 118.128 118.700 0.032 0.000 2.476 117 N HA 0.593 5.333 4.740 0.000 0.000 0.275 117 N C 0.312 175.802 175.510 -0.033 0.000 1.190 117 N CA -0.062 52.966 53.050 -0.036 0.000 0.977 117 N CB 1.006 39.430 38.487 -0.106 0.000 1.200 117 N HN 0.161 nan 8.380 nan 0.000 0.515 118 G N -1.630 107.133 108.800 -0.062 0.000 2.818 118 G HA2 0.767 4.728 3.960 0.000 0.000 0.286 118 G HA3 0.767 4.728 3.960 0.000 0.000 0.286 118 G C -0.615 174.286 174.900 0.002 0.000 1.364 118 G CA -0.306 44.789 45.100 -0.007 0.000 0.938 118 G HN 0.785 nan 8.290 nan 0.000 0.490 119 G N -2.333 106.538 108.800 0.118 0.000 2.462 119 G HA2 0.424 4.384 3.960 0.000 0.000 0.685 119 G HA3 0.424 4.384 3.960 0.000 0.000 0.685 119 G C -0.751 174.405 174.900 0.427 0.000 1.295 119 G CA 0.165 45.437 45.100 0.287 0.000 0.941 119 G HN 2.128 nan 8.290 nan 0.000 0.554 120 C N 0.013 119.608 119.300 0.491 0.000 2.931 120 C HA 0.720 5.180 4.460 0.000 0.000 0.370 120 C C -0.555 174.490 174.990 0.092 0.000 1.071 120 C CA -0.692 58.493 59.018 0.279 0.000 1.266 120 C CB 0.275 28.115 27.740 0.166 0.000 1.691 120 C HN 0.901 nan 8.230 nan 0.000 0.511 121 L N 4.845 126.014 121.223 -0.090 0.000 2.334 121 L HA 0.646 4.986 4.340 0.000 0.000 0.276 121 L C -0.477 176.396 176.870 0.006 0.000 1.014 121 L CA -0.730 53.977 54.840 -0.221 0.000 0.815 121 L CB 1.676 43.441 42.059 -0.490 0.000 1.268 121 L HN 0.590 nan 8.230 nan 0.000 0.428 122 L N 4.468 125.680 121.223 -0.018 0.000 2.265 122 L HA 0.540 4.880 4.340 0.000 0.000 0.289 122 L C -0.558 176.230 176.870 -0.136 0.000 1.033 122 L CA -0.246 54.545 54.840 -0.082 0.000 0.814 122 L CB 1.612 43.626 42.059 -0.076 0.000 1.203 122 L HN 0.376 nan 8.230 nan 0.000 0.423 123 V N 5.418 125.239 119.914 -0.154 0.000 2.370 123 V HA 0.982 5.102 4.120 0.000 0.000 0.283 123 V C -0.329 175.707 176.094 -0.096 0.000 1.023 123 V CA 0.424 62.653 62.300 -0.120 0.000 0.857 123 V CB 0.873 32.633 31.823 -0.105 0.000 0.985 123 V HN 1.107 nan 8.190 nan 0.000 0.443 124 A N 7.486 130.266 122.820 -0.068 0.000 2.515 124 A HA 0.950 5.270 4.320 0.000 0.000 0.296 124 A C -0.862 176.720 177.584 -0.003 0.000 1.094 124 A CA -0.952 51.084 52.037 -0.002 0.000 0.718 124 A CB 2.197 21.220 19.000 0.039 0.000 1.307 124 A HN 0.797 nan 8.150 nan 0.000 0.408 125 M N 2.001 121.638 119.600 0.062 0.000 2.181 125 M HA 0.418 4.898 4.480 0.000 0.000 0.323 125 M C -1.073 175.437 176.300 0.351 0.000 1.004 125 M CA -0.476 54.905 55.300 0.135 0.000 0.941 125 M CB 0.954 33.532 32.600 -0.038 0.000 1.579 125 M HN 0.367 nan 8.290 nan 0.000 0.427 126 V N 6.417 126.498 119.914 0.278 0.000 2.417 126 V HA 0.517 4.637 4.120 0.000 0.000 0.291 126 V C -2.158 173.996 176.094 0.100 0.000 1.024 126 V CA -1.465 60.844 62.300 0.015 0.000 0.861 126 V CB 1.944 33.645 31.823 -0.203 0.000 0.985 126 V HN 0.601 nan 8.190 nan 0.000 0.436 127 P HA 0.280 nan 4.420 nan 0.000 0.290 127 P C -0.552 176.660 177.300 -0.147 0.000 1.276 127 P CA 0.039 62.889 63.100 -0.416 0.000 0.808 127 P CB 0.926 32.311 31.700 -0.525 0.000 0.966 128 E N 0.313 120.439 120.200 -0.123 0.000 2.393 128 E HA -0.219 4.131 4.350 0.000 0.000 0.169 128 E C -0.500 176.108 176.600 0.013 0.000 1.591 128 E CA 0.715 57.108 56.400 -0.012 0.000 0.661 128 E CB -1.824 27.873 29.700 -0.006 0.000 1.097 128 E HN 0.585 nan 8.360 nan 0.000 0.356 129 W N 1.917 123.136 121.300 -0.137 0.000 2.209 129 W HA 0.184 4.844 4.660 0.000 0.000 0.344 129 W C 0.852 177.225 176.519 -0.243 0.000 1.285 129 W CA 0.921 58.157 57.345 -0.182 0.000 1.267 129 W CB 0.510 29.877 29.460 -0.155 0.000 1.167 129 W HN 0.223 nan 8.180 nan 0.000 0.574 130 K N 3.799 123.356 120.400 -1.406 0.000 2.542 130 K HA 0.563 4.883 4.320 0.000 0.000 0.259 130 K C -1.159 174.089 176.600 -2.255 0.000 0.932 130 K CA -0.881 54.592 56.287 -1.356 0.000 0.820 130 K CB 1.427 33.376 32.500 -0.919 0.000 1.345 130 K HN 0.469 nan 8.250 nan 0.000 0.432 131 A N 3.905 125.769 122.820 -1.595 0.000 2.484 131 A HA 0.295 4.615 4.320 0.000 0.000 0.268 131 A C -0.712 176.401 177.584 -0.785 0.000 1.114 131 A CA 0.201 51.558 52.037 -1.133 0.000 0.780 131 A CB -0.582 18.163 19.000 -0.424 0.000 1.061 131 A HN 0.455 nan 8.150 nan 0.000 0.505 132 F N 1.711 121.442 119.950 -0.365 0.000 2.399 132 F HA 0.252 4.779 4.527 0.000 0.000 0.342 132 F C 0.891 176.635 175.800 -0.093 0.000 1.106 132 F CA -0.117 57.773 58.000 -0.185 0.000 1.196 132 F CB 0.708 39.643 39.000 -0.107 0.000 1.163 132 F HN 0.608 nan 8.300 nan 0.000 0.547 133 D N -0.086 120.404 120.400 0.150 0.000 2.352 133 D HA -0.000 4.640 4.640 0.000 0.000 0.238 133 D C 1.462 177.837 176.300 0.124 0.000 1.286 133 D CA 0.492 54.550 54.000 0.097 0.000 0.923 133 D CB 0.660 41.517 40.800 0.094 0.000 1.146 133 D HN 0.647 nan 8.370 nan 0.000 0.471 134 T N -1.394 113.224 114.554 0.106 0.000 3.023 134 T HA -0.049 4.301 4.350 0.000 0.000 0.266 134 T C 1.560 176.430 174.700 0.285 0.000 1.093 134 T CA 0.848 63.028 62.100 0.133 0.000 1.129 134 T CB 0.067 68.999 68.868 0.108 0.000 0.899 134 T HN 0.220 nan 8.240 nan 0.000 0.491 135 R N 0.698 121.328 120.500 0.216 0.000 2.090 135 R HA 0.082 4.422 4.340 0.000 0.000 0.228 135 R C 2.567 179.012 176.300 0.241 0.000 1.110 135 R CA 1.478 57.694 56.100 0.194 0.000 0.973 135 R CB -0.126 30.204 30.300 0.049 0.000 0.869 135 R HN 0.600 nan 8.270 nan 0.000 0.440 136 E N 0.765 121.079 120.200 0.189 0.000 2.268 136 E HA -0.139 4.211 4.350 0.000 0.000 0.195 136 E C 1.475 178.126 176.600 0.085 0.000 0.995 136 E CA 0.757 57.244 56.400 0.146 0.000 0.836 136 E CB 0.085 29.919 29.700 0.222 0.000 0.763 136 E HN 0.262 nan 8.360 nan 0.000 0.491 137 K N 0.026 120.513 120.400 0.145 0.000 2.442 137 K HA -0.119 4.201 4.320 0.000 0.000 0.198 137 K C 1.152 177.811 176.600 0.099 0.000 1.044 137 K CA 0.814 57.126 56.287 0.043 0.000 0.948 137 K CB -0.005 32.475 32.500 -0.034 0.000 0.762 137 K HN 0.261 nan 8.250 nan 0.000 0.472 138 Y N 0.656 121.016 120.300 0.101 0.000 2.544 138 Y HA -0.036 4.514 4.550 0.000 0.000 0.286 138 Y C 1.359 177.267 175.900 0.014 0.000 1.141 138 Y CA 0.540 58.699 58.100 0.098 0.000 1.299 138 Y CB 0.373 38.881 38.460 0.080 0.000 1.030 138 Y HN 0.065 nan 8.280 nan 0.000 0.543 139 Q N -0.810 119.052 119.800 0.103 0.000 2.155 139 Q HA 0.099 4.439 4.340 0.000 0.000 0.220 139 Q C 1.034 176.974 176.000 -0.101 0.000 0.819 139 Q CA -0.128 55.671 55.803 -0.007 0.000 1.032 139 Q CB 0.434 29.161 28.738 -0.018 0.000 1.151 139 Q HN 0.335 nan 8.270 nan 0.000 0.487 140 L N 0.884 122.051 121.223 -0.093 0.000 2.450 140 L HA -0.102 4.238 4.340 0.000 0.000 0.224 140 L C 2.216 179.039 176.870 -0.079 0.000 1.149 140 L CA 1.831 56.642 54.840 -0.048 0.000 0.816 140 L CB -0.491 41.510 42.059 -0.098 0.000 0.932 140 L HN 0.316 nan 8.230 nan 0.000 0.449 141 T N -4.677 109.731 114.554 -0.243 0.000 3.163 141 T HA -0.053 4.297 4.350 0.000 0.000 0.260 141 T C 1.735 176.324 174.700 -0.185 0.000 1.156 141 T CA 0.341 62.137 62.100 -0.507 0.000 1.072 141 T CB -0.375 68.233 68.868 -0.432 0.000 0.937 141 T HN 0.265 nan 8.240 nan 0.000 0.528 142 L N -0.686 120.402 121.223 -0.226 0.000 2.465 142 L HA 0.296 4.637 4.340 0.000 0.000 0.224 142 L C 0.217 176.882 176.870 -0.342 0.000 1.145 142 L CA 0.364 55.024 54.840 -0.300 0.000 0.834 142 L CB -0.230 41.534 42.059 -0.492 0.000 0.944 142 L HN 0.276 nan 8.230 nan 0.000 0.451 143 F N -0.688 119.312 119.950 0.083 0.000 2.440 143 F HA 0.383 4.910 4.527 0.000 0.000 0.328 143 F C -1.920 173.947 175.800 0.112 0.000 1.070 143 F CA -2.886 55.188 58.000 0.122 0.000 1.011 143 F CB 0.234 39.309 39.000 0.126 0.000 1.226 143 F HN -0.373 nan 8.300 nan 0.000 0.491 144 P HA 0.015 nan 4.420 nan 0.000 0.261 144 P C -1.008 176.339 177.300 0.078 0.000 1.183 144 P CA 0.795 63.883 63.100 -0.020 0.000 0.761 144 P CB 0.087 31.688 31.700 -0.166 0.000 0.785 145 H N 1.643 120.644 119.070 -0.116 0.000 2.928 145 H HA 0.657 5.213 4.556 0.000 0.000 0.285 145 H C -1.525 173.658 175.328 -0.242 0.000 1.438 145 H CA -0.894 55.040 56.048 -0.190 0.000 1.176 145 H CB 1.443 31.055 29.762 -0.250 0.000 1.864 145 H HN 0.363 nan 8.280 nan 0.000 0.567 146 Q N -0.018 119.624 119.800 -0.264 0.000 2.633 146 Q HA 0.453 4.793 4.340 0.000 0.000 0.289 146 Q C -1.943 173.857 176.000 -0.334 0.000 0.940 146 Q CA -0.640 55.001 55.803 -0.271 0.000 0.785 146 Q CB 2.889 31.552 28.738 -0.125 0.000 1.467 146 Q HN 0.423 nan 8.270 nan 0.000 0.401 147 F N 0.867 120.854 119.950 0.061 0.000 2.556 147 F HA 0.651 5.178 4.527 0.000 0.000 0.327 147 F C -0.071 175.739 175.800 0.017 0.000 1.059 147 F CA -0.750 57.276 58.000 0.043 0.000 0.953 147 F CB 1.324 40.357 39.000 0.056 0.000 1.227 147 F HN 0.275 nan 8.300 nan 0.000 0.478 148 I N 1.468 122.162 120.570 0.207 0.000 2.439 148 I HA 0.332 4.502 4.170 0.000 0.000 0.283 148 I C -1.051 175.164 176.117 0.163 0.000 1.023 148 I CA -0.256 61.121 61.300 0.128 0.000 1.100 148 I CB 1.656 39.685 38.000 0.048 0.000 1.238 148 I HN 0.444 nan 8.210 nan 0.000 0.445 149 S N 7.250 123.047 115.700 0.162 0.000 2.605 149 S HA 0.329 4.799 4.470 0.000 0.000 0.308 149 S C -1.916 172.765 174.600 0.135 0.000 1.113 149 S CA -1.077 57.227 58.200 0.173 0.000 1.049 149 S CB 2.154 65.416 63.200 0.104 0.000 1.001 149 S HN 0.363 nan 8.310 nan 0.000 0.480 150 P HA -0.226 nan 4.420 nan 0.000 0.218 150 P C 1.362 178.666 177.300 0.008 0.000 1.150 150 P CA 1.166 64.311 63.100 0.075 0.000 0.841 150 P CB 0.057 31.786 31.700 0.049 0.000 0.784 151 R N -2.087 118.418 120.500 0.008 0.000 2.237 151 R HA 0.032 4.372 4.340 0.000 0.000 0.219 151 R C 1.158 177.446 176.300 -0.021 0.000 1.080 151 R CA 1.639 57.723 56.100 -0.026 0.000 0.995 151 R CB -1.066 29.228 30.300 -0.011 0.000 0.875 151 R HN 0.098 nan 8.270 nan 0.000 0.462 152 T N -0.662 113.896 114.554 0.005 0.000 3.174 152 T HA 0.107 4.457 4.350 0.000 0.000 0.252 152 T C -0.082 174.628 174.700 0.016 0.000 0.984 152 T CA 0.437 62.542 62.100 0.009 0.000 1.113 152 T CB 0.111 68.992 68.868 0.020 0.000 1.088 152 T HN 0.583 nan 8.240 nan 0.000 0.442 153 N N -0.727 117.995 118.700 0.036 0.000 2.647 153 N HA 0.509 5.249 4.740 0.000 0.000 0.266 153 N C -0.120 175.419 175.510 0.048 0.000 1.373 153 N CA -0.776 52.296 53.050 0.037 0.000 0.807 153 N CB 1.554 40.069 38.487 0.045 0.000 1.513 153 N HN -0.120 nan 8.380 nan 0.000 0.505 154 M N -0.421 119.200 119.600 0.036 0.000 2.304 154 M HA 0.196 4.676 4.480 0.000 0.000 0.281 154 M C -0.472 175.846 176.300 0.029 0.000 1.014 154 M CA 0.266 55.590 55.300 0.041 0.000 1.054 154 M CB 0.987 33.602 32.600 0.024 0.000 1.551 154 M HN 0.570 nan 8.290 nan 0.000 0.548 155 T N 1.138 115.704 114.554 0.021 0.000 2.876 155 T HA 0.738 5.088 4.350 0.000 0.000 0.289 155 T C -0.917 173.793 174.700 0.018 0.000 1.014 155 T CA -0.619 61.485 62.100 0.007 0.000 0.986 155 T CB 2.349 71.218 68.868 -0.000 0.000 1.021 155 T HN 0.193 nan 8.240 nan 0.000 0.458 156 A N 2.234 125.053 122.820 -0.002 0.000 2.374 156 A HA 0.770 5.090 4.320 0.000 0.000 0.317 156 A C -1.225 176.367 177.584 0.013 0.000 1.094 156 A CA -0.570 51.469 52.037 0.003 0.000 0.765 156 A CB 1.097 20.080 19.000 -0.029 0.000 1.268 156 A HN 0.826 nan 8.150 nan 0.000 0.438 157 H N 1.623 120.638 119.070 -0.092 0.000 2.934 157 H HA 0.622 5.178 4.556 0.000 0.000 0.340 157 H C -1.814 173.411 175.328 -0.171 0.000 1.008 157 H CA -0.621 55.360 56.048 -0.111 0.000 1.317 157 H CB 0.920 30.628 29.762 -0.090 0.000 1.670 157 H HN 0.571 nan 8.280 nan 0.000 0.516 158 I N 3.623 124.272 120.570 0.131 0.000 2.582 158 I HA 0.286 4.456 4.170 0.000 0.000 0.292 158 I C -0.328 175.753 176.117 -0.061 0.000 1.066 158 I CA -0.574 60.693 61.300 -0.055 0.000 1.053 158 I CB 2.529 40.451 38.000 -0.129 0.000 1.241 158 I HN 0.433 nan 8.210 nan 0.000 0.421 159 T N 5.114 119.544 114.554 -0.207 0.000 2.840 159 T HA 0.599 4.949 4.350 0.000 0.000 0.287 159 T C -0.521 174.110 174.700 -0.114 0.000 0.991 159 T CA -0.602 61.412 62.100 -0.143 0.000 0.964 159 T CB 1.690 70.438 68.868 -0.201 0.000 0.954 159 T HN 0.446 nan 8.240 nan 0.000 0.438 160 V N 1.712 121.542 119.914 -0.139 0.000 2.962 160 V HA 0.915 5.035 4.120 0.000 0.000 0.313 160 V C -2.864 173.219 176.094 -0.018 0.000 1.099 160 V CA -2.876 59.316 62.300 -0.181 0.000 0.971 160 V CB 2.260 33.605 31.823 -0.797 0.000 1.028 160 V HN 0.586 nan 8.190 nan 0.000 0.430 161 P HA 0.308 nan 4.420 nan 0.000 0.283 161 P C -1.355 176.227 177.300 0.470 0.000 1.278 161 P CA -0.522 62.742 63.100 0.274 0.000 0.834 161 P CB 1.177 33.036 31.700 0.265 0.000 1.150 162 Y N 1.977 122.448 120.300 0.285 0.000 2.411 162 Y HA 0.380 4.930 4.550 0.000 0.000 0.333 162 Y C -0.392 175.694 175.900 0.310 0.000 1.186 162 Y CA 0.364 58.669 58.100 0.343 0.000 1.381 162 Y CB 0.156 38.700 38.460 0.141 0.000 1.273 162 Y HN 0.233 nan 8.280 nan 0.000 0.546 163 L N 2.705 123.535 121.223 -0.657 0.000 2.630 163 L HA 1.081 5.421 4.340 0.000 0.000 0.258 163 L C -0.469 176.001 176.870 -0.667 0.000 1.072 163 L CA -0.662 53.881 54.840 -0.494 0.000 0.885 163 L CB 1.467 43.421 42.059 -0.175 0.000 1.502 163 L HN 0.912 nan 8.230 nan 0.000 0.406 164 G N -1.260 107.357 108.800 -0.306 0.000 2.333 164 G HA2 0.443 4.403 3.960 0.000 0.000 0.330 164 G HA3 0.443 4.403 3.960 0.000 0.000 0.330 164 G C 0.155 175.012 174.900 -0.072 0.000 1.465 164 G CA 0.134 45.130 45.100 -0.173 0.000 0.996 164 G HN 1.826 nan 8.290 nan 0.000 0.655 165 V N -1.874 117.997 119.914 -0.071 0.000 2.688 165 V HA 0.067 4.187 4.120 0.000 0.000 0.256 165 V C 0.793 176.884 176.094 -0.004 0.000 1.084 165 V CA 1.889 64.162 62.300 -0.045 0.000 1.103 165 V CB -0.943 30.841 31.823 -0.065 0.000 0.688 165 V HN 0.541 nan 8.190 nan 0.000 0.480 166 N N -0.094 118.624 118.700 0.030 0.000 2.362 166 N HA 0.468 5.208 4.740 0.000 0.000 0.298 166 N C 0.560 176.194 175.510 0.206 0.000 1.048 166 N CA -0.605 52.498 53.050 0.087 0.000 0.858 166 N CB 1.668 40.203 38.487 0.079 0.000 1.218 166 N HN 0.089 nan 8.380 nan 0.000 0.488 167 R N 1.325 121.933 120.500 0.180 0.000 2.152 167 R HA -0.012 4.329 4.340 0.000 0.000 0.232 167 R C -0.390 175.973 176.300 0.106 0.000 1.117 167 R CA 1.440 57.669 56.100 0.216 0.000 0.981 167 R CB 0.155 30.555 30.300 0.166 0.000 0.870 167 R HN 0.586 nan 8.270 nan 0.000 0.451 168 Y N -1.188 119.093 120.300 -0.032 0.000 2.570 168 Y HA 0.313 4.863 4.550 0.000 0.000 0.345 168 Y C -0.396 175.537 175.900 0.054 0.000 1.014 168 Y CA -1.209 56.820 58.100 -0.118 0.000 1.063 168 Y CB 2.053 40.411 38.460 -0.170 0.000 1.272 168 Y HN -0.098 nan 8.280 nan 0.000 0.477 169 D N 0.115 120.601 120.400 0.143 0.000 2.531 169 D HA 0.334 4.974 4.640 0.000 0.000 0.244 169 D C -1.564 174.760 176.300 0.039 0.000 1.090 169 D CA -0.600 53.489 54.000 0.148 0.000 0.989 169 D CB 1.990 42.891 40.800 0.169 0.000 1.433 169 D HN 0.524 nan 8.370 nan 0.000 0.492 170 Q N 1.690 121.540 119.800 0.084 0.000 2.523 170 Q HA 0.188 4.528 4.340 0.000 0.000 0.251 170 Q C -0.151 175.937 176.000 0.148 0.000 1.033 170 Q CA -0.566 55.245 55.803 0.014 0.000 0.746 170 Q CB 1.151 29.904 28.738 0.024 0.000 1.189 170 Q HN 0.414 nan 8.270 nan 0.000 0.508 171 Y N 0.768 121.163 120.300 0.159 0.000 2.465 171 Y HA -0.190 4.360 4.550 0.000 0.000 0.289 171 Y C 1.812 177.780 175.900 0.114 0.000 1.150 171 Y CA 0.881 59.081 58.100 0.167 0.000 1.293 171 Y CB -0.014 38.556 38.460 0.185 0.000 0.977 171 Y HN 0.373 nan 8.280 nan 0.000 0.556 172 K N -0.052 120.476 120.400 0.214 0.000 2.366 172 K HA -0.054 4.266 4.320 0.000 0.000 0.198 172 K C 1.452 178.127 176.600 0.124 0.000 1.044 172 K CA 0.879 57.245 56.287 0.131 0.000 0.973 172 K CB 0.137 32.676 32.500 0.065 0.000 0.767 172 K HN 0.158 nan 8.250 nan 0.000 0.475 173 K N -1.535 118.961 120.400 0.160 0.000 2.412 173 K HA 0.120 4.440 4.320 0.000 0.000 0.202 173 K C -0.388 176.360 176.600 0.247 0.000 1.102 173 K CA -0.034 56.349 56.287 0.160 0.000 1.027 173 K CB 0.837 33.416 32.500 0.131 0.000 0.931 173 K HN 0.051 nan 8.250 nan 0.000 0.557 174 H N 0.410 119.587 119.070 0.177 0.000 3.086 174 H HA 0.282 4.838 4.556 0.000 0.000 0.353 174 H C -1.646 173.849 175.328 0.278 0.000 1.134 174 H CA -0.598 55.563 56.048 0.189 0.000 1.248 174 H CB 1.484 31.348 29.762 0.170 0.000 1.878 174 H HN -0.170 nan 8.280 nan 0.000 0.527 175 K N 6.226 126.356 120.400 -0.449 0.000 2.575 175 K HA 0.212 4.532 4.320 0.000 0.000 0.236 175 K C -1.892 174.456 176.600 -0.420 0.000 0.976 175 K CA -1.782 54.354 56.287 -0.250 0.000 0.985 175 K CB 2.313 34.754 32.500 -0.099 0.000 1.198 175 K HN 0.402 nan 8.250 nan 0.000 0.464 176 P HA -0.160 nan 4.420 nan 0.000 0.216 176 P C -0.417 176.756 177.300 -0.212 0.000 1.153 176 P CA 1.137 64.130 63.100 -0.178 0.000 0.848 176 P CB 0.272 31.967 31.700 -0.008 0.000 0.787 177 W N -0.317 121.038 121.300 0.092 0.000 2.627 177 W HA 0.505 5.165 4.660 0.000 0.000 0.339 177 W C 0.026 176.492 176.519 -0.089 0.000 1.058 177 W CA -0.376 57.006 57.345 0.061 0.000 1.223 177 W CB 1.763 31.322 29.460 0.165 0.000 1.389 177 W HN -0.276 nan 8.180 nan 0.000 0.541 178 T N 2.644 117.327 114.554 0.214 0.000 3.109 178 T HA 0.396 4.746 4.350 0.000 0.000 0.311 178 T C -1.704 172.953 174.700 -0.071 0.000 1.011 178 T CA -0.804 61.266 62.100 -0.050 0.000 1.026 178 T CB 0.592 69.345 68.868 -0.191 0.000 1.047 178 T HN 0.358 nan 8.240 nan 0.000 0.448 179 L N 6.342 127.454 121.223 -0.185 0.000 2.360 179 L HA 0.757 5.097 4.340 0.000 0.000 0.276 179 L C -0.280 176.468 176.870 -0.203 0.000 1.121 179 L CA -0.031 54.698 54.840 -0.185 0.000 0.845 179 L CB 0.864 42.779 42.059 -0.240 0.000 1.143 179 L HN 0.689 nan 8.230 nan 0.000 0.452 180 V N 5.372 125.197 119.914 -0.148 0.000 2.656 180 V HA 0.776 4.896 4.120 0.000 0.000 0.307 180 V C -1.164 174.842 176.094 -0.147 0.000 1.051 180 V CA -0.488 61.717 62.300 -0.159 0.000 0.893 180 V CB 2.119 33.898 31.823 -0.074 0.000 0.999 180 V HN 0.531 nan 8.190 nan 0.000 0.426 181 V N 7.130 126.932 119.914 -0.187 0.000 2.443 181 V HA 0.565 4.686 4.120 0.000 0.000 0.293 181 V C -0.121 175.831 176.094 -0.235 0.000 1.021 181 V CA -0.295 61.907 62.300 -0.164 0.000 0.848 181 V CB 1.454 33.234 31.823 -0.072 0.000 0.998 181 V HN 1.049 nan 8.190 nan 0.000 0.424 182 M N 4.629 124.122 119.600 -0.178 0.000 2.465 182 M HA 0.641 5.121 4.480 0.000 0.000 0.316 182 M C -1.096 175.137 176.300 -0.112 0.000 1.121 182 M CA -0.653 54.545 55.300 -0.169 0.000 0.934 182 M CB 2.153 34.670 32.600 -0.137 0.000 1.692 182 M HN 0.403 nan 8.290 nan 0.000 0.444 183 V N 5.481 125.362 119.914 -0.056 0.000 2.470 183 V HA 0.022 4.142 4.120 0.000 0.000 0.276 183 V C 0.548 176.732 176.094 0.151 0.000 1.040 183 V CA -0.073 62.245 62.300 0.030 0.000 1.008 183 V CB 1.025 32.953 31.823 0.176 0.000 0.990 183 V HN 0.832 nan 8.190 nan 0.000 0.477 184 L N 4.643 125.981 121.223 0.193 0.000 2.269 184 L HA 0.342 4.682 4.340 0.000 0.000 0.200 184 L C 1.075 178.110 176.870 0.274 0.000 1.069 184 L CA 1.359 56.371 54.840 0.287 0.000 0.804 184 L CB 0.377 42.562 42.059 0.210 0.000 0.987 184 L HN 0.650 nan 8.230 nan 0.000 0.468 185 S N 0.722 116.574 115.700 0.253 0.000 2.672 185 S HA 0.515 4.985 4.470 0.000 0.000 0.291 185 S C -2.715 172.088 174.600 0.339 0.000 1.145 185 S CA -1.446 56.891 58.200 0.229 0.000 1.013 185 S CB 1.337 64.627 63.200 0.150 0.000 1.017 185 S HN -0.048 nan 8.310 nan 0.000 0.487 186 P HA -0.024 nan 4.420 nan 0.000 0.264 186 P C -0.220 177.189 177.300 0.180 0.000 1.179 186 P CA -0.381 62.894 63.100 0.293 0.000 0.763 186 P CB 0.271 32.074 31.700 0.171 0.000 0.806 187 L N 3.719 124.928 121.223 -0.024 0.000 2.490 187 L HA 0.188 4.528 4.340 0.000 0.000 0.274 187 L C 0.425 177.140 176.870 -0.258 0.000 1.201 187 L CA 0.902 55.435 54.840 -0.510 0.000 0.869 187 L CB 0.024 41.381 42.059 -1.170 0.000 1.123 187 L HN 0.544 nan 8.230 nan 0.000 0.484 188 T N 3.440 117.865 114.554 -0.214 0.000 2.829 188 T HA 0.721 5.071 4.350 0.000 0.000 0.280 188 T C -0.316 174.309 174.700 -0.126 0.000 0.999 188 T CA -0.269 61.760 62.100 -0.118 0.000 0.983 188 T CB 1.465 70.302 68.868 -0.051 0.000 0.968 188 T HN 0.796 nan 8.240 nan 0.000 0.446 189 V N 0.057 119.916 119.914 -0.092 0.000 3.074 189 V HA 1.011 5.131 4.120 0.000 0.000 0.314 189 V C -0.253 175.817 176.094 -0.039 0.000 1.117 189 V CA -0.421 61.837 62.300 -0.071 0.000 1.014 189 V CB 1.509 33.282 31.823 -0.084 0.000 1.057 189 V HN 1.475 nan 8.190 nan 0.000 0.438 190 S N 0.984 116.668 115.700 -0.026 0.000 2.819 190 S HA 0.472 4.942 4.470 0.000 0.000 0.299 190 S C 0.272 174.848 174.600 -0.040 0.000 1.192 190 S CA -0.222 57.959 58.200 -0.031 0.000 0.847 190 S CB 1.094 64.277 63.200 -0.028 0.000 1.224 190 S HN 0.763 nan 8.310 nan 0.000 0.537 191 N N 0.799 119.464 118.700 -0.058 0.000 2.244 191 N HA -0.029 4.711 4.740 0.000 0.000 0.183 191 N C 1.476 176.943 175.510 -0.071 0.000 1.016 191 N CA 1.571 54.584 53.050 -0.062 0.000 0.866 191 N CB -0.237 38.208 38.487 -0.071 0.000 0.980 191 N HN 0.831 nan 8.380 nan 0.000 0.430 192 T N -2.761 111.726 114.554 -0.111 0.000 3.081 192 T HA 0.437 4.787 4.350 0.000 0.000 0.250 192 T C 0.580 175.307 174.700 0.044 0.000 1.100 192 T CA -0.341 61.677 62.100 -0.136 0.000 1.038 192 T CB 0.126 68.707 68.868 -0.477 0.000 0.962 192 T HN 0.129 nan 8.240 nan 0.000 0.516 193 A N 1.127 123.982 122.820 0.059 0.000 2.256 193 A HA 0.864 5.184 4.320 0.000 0.000 0.318 193 A C 0.485 178.087 177.584 0.031 0.000 1.103 193 A CA -0.603 51.492 52.037 0.096 0.000 0.860 193 A CB 0.374 19.414 19.000 0.066 0.000 1.182 193 A HN 0.636 nan 8.150 nan 0.000 0.501 194 A N 1.351 124.179 122.820 0.014 0.000 2.440 194 A HA 0.531 4.851 4.320 0.000 0.000 0.251 194 A C -1.148 176.407 177.584 -0.049 0.000 1.089 194 A CA -0.999 51.030 52.037 -0.014 0.000 0.779 194 A CB -0.133 18.856 19.000 -0.018 0.000 1.022 194 A HN 0.620 nan 8.150 nan 0.000 0.492 195 P HA -0.095 nan 4.420 nan 0.000 0.221 195 P C 0.058 177.304 177.300 -0.091 0.000 1.150 195 P CA 1.240 64.303 63.100 -0.062 0.000 0.800 195 P CB 0.150 31.826 31.700 -0.041 0.000 0.787 196 Q N -1.458 118.290 119.800 -0.086 0.000 2.575 196 Q HA 0.660 5.000 4.340 0.000 0.000 0.290 196 Q C -1.493 174.462 176.000 -0.075 0.000 0.963 196 Q CA -0.965 54.775 55.803 -0.105 0.000 0.783 196 Q CB 1.232 29.934 28.738 -0.061 0.000 1.467 196 Q HN -0.132 nan 8.270 nan 0.000 0.402 197 I N 1.264 121.796 120.570 -0.064 0.000 2.447 197 I HA 0.392 4.562 4.170 0.000 0.000 0.287 197 I C -0.850 175.278 176.117 0.018 0.000 1.023 197 I CA -0.913 60.397 61.300 0.017 0.000 1.083 197 I CB 2.047 40.102 38.000 0.091 0.000 1.245 197 I HN 0.483 nan 8.210 nan 0.000 0.434 198 K N 5.202 125.635 120.400 0.055 0.000 2.205 198 K HA 0.524 4.844 4.320 0.000 0.000 0.279 198 K C -0.847 175.726 176.600 -0.045 0.000 1.027 198 K CA -0.587 55.729 56.287 0.050 0.000 0.932 198 K CB 1.959 34.596 32.500 0.229 0.000 1.032 198 K HN 0.267 nan 8.250 nan 0.000 0.466 199 V N 4.367 124.063 119.914 -0.362 0.000 2.370 199 V HA 0.288 4.408 4.120 0.000 0.000 0.283 199 V C -0.935 174.892 176.094 -0.445 0.000 1.023 199 V CA -0.753 61.331 62.300 -0.360 0.000 0.857 199 V CB 0.117 31.608 31.823 -0.553 0.000 0.985 199 V HN 0.584 nan 8.190 nan 0.000 0.443 200 Y N 2.188 122.436 120.300 -0.086 0.000 2.509 200 Y HA 0.792 5.342 4.550 0.000 0.000 0.341 200 Y C 0.361 176.193 175.900 -0.112 0.000 1.038 200 Y CA -0.722 57.343 58.100 -0.058 0.000 1.089 200 Y CB 2.147 40.611 38.460 0.007 0.000 1.241 200 Y HN 0.675 nan 8.280 nan 0.000 0.468 201 A N 2.057 124.905 122.820 0.048 0.000 2.342 201 A HA 0.514 4.834 4.320 0.000 0.000 0.323 201 A C -1.131 176.374 177.584 -0.133 0.000 1.125 201 A CA -0.811 51.173 52.037 -0.088 0.000 0.785 201 A CB 0.827 19.738 19.000 -0.149 0.000 1.221 201 A HN 0.856 nan 8.150 nan 0.000 0.463 202 N N 2.641 121.211 118.700 -0.217 0.000 2.524 202 N HA 0.546 5.286 4.740 0.000 0.000 0.261 202 N C -1.436 173.959 175.510 -0.193 0.000 0.998 202 N CA -0.252 52.627 53.050 -0.285 0.000 0.915 202 N CB 0.607 38.812 38.487 -0.469 0.000 1.187 202 N HN 0.597 nan 8.380 nan 0.000 0.507 203 I N 1.970 122.337 120.570 -0.338 0.000 2.603 203 I HA 0.613 4.783 4.170 0.000 0.000 0.300 203 I C -0.342 175.620 176.117 -0.259 0.000 1.017 203 I CA -0.824 60.246 61.300 -0.383 0.000 1.098 203 I CB 2.070 39.589 38.000 -0.803 0.000 1.279 203 I HN 0.422 nan 8.210 nan 0.000 0.437 204 A N 6.830 129.615 122.820 -0.058 0.000 2.381 204 A HA 0.766 5.086 4.320 0.000 0.000 0.299 204 A C -2.828 174.784 177.584 0.047 0.000 1.049 204 A CA -1.527 50.460 52.037 -0.084 0.000 0.715 204 A CB 1.357 20.009 19.000 -0.579 0.000 1.222 204 A HN 0.373 nan 8.150 nan 0.000 0.428 205 P HA 0.337 nan 4.420 nan 0.000 0.279 205 P C -0.142 177.015 177.300 -0.240 0.000 1.239 205 P CA 0.253 63.154 63.100 -0.332 0.000 0.789 205 P CB 1.312 32.646 31.700 -0.611 0.000 0.933 206 T N -1.181 113.230 114.554 -0.239 0.000 2.912 206 T HA 0.396 4.746 4.350 0.000 0.000 0.288 206 T C -0.348 174.343 174.700 -0.015 0.000 1.030 206 T CA -0.663 61.344 62.100 -0.154 0.000 1.020 206 T CB 0.273 69.129 68.868 -0.020 0.000 1.056 206 T HN 0.338 nan 8.240 nan 0.000 0.480 207 Y N -0.469 119.812 120.300 -0.031 0.000 2.981 207 Y HA -0.150 4.400 4.550 0.000 0.000 0.204 207 Y C 0.401 176.338 175.900 0.063 0.000 1.265 207 Y CA -0.203 57.926 58.100 0.048 0.000 0.941 207 Y CB -2.261 36.278 38.460 0.132 0.000 1.254 207 Y HN 0.565 nan 8.280 nan 0.000 0.469 208 V N 1.702 121.602 119.914 -0.022 0.000 2.446 208 V HA 0.099 4.219 4.120 0.000 0.000 0.276 208 V C 0.379 176.332 176.094 -0.235 0.000 1.030 208 V CA 0.083 62.362 62.300 -0.036 0.000 1.033 208 V CB 0.196 32.013 31.823 -0.010 0.000 0.993 208 V HN 0.343 nan 8.190 nan 0.000 0.477 209 H N 2.231 121.261 119.070 -0.067 0.000 2.600 209 H HA 0.730 5.286 4.556 0.000 0.000 0.357 209 H C -0.313 175.001 175.328 -0.023 0.000 1.106 209 H CA -0.586 55.438 56.048 -0.040 0.000 1.193 209 H CB 2.027 31.798 29.762 0.015 0.000 1.594 209 H HN 0.607 nan 8.280 nan 0.000 0.526 210 V N -0.109 119.800 119.914 -0.008 0.000 2.914 210 V HA 1.030 5.150 4.120 0.000 0.000 0.314 210 V C -0.652 175.387 176.094 -0.091 0.000 1.084 210 V CA -0.858 61.353 62.300 -0.148 0.000 0.963 210 V CB 1.767 33.139 31.823 -0.752 0.000 1.025 210 V HN 0.991 nan 8.190 nan 0.000 0.432 211 A N 1.317 124.150 122.820 0.023 0.000 2.574 211 A HA 0.914 5.234 4.320 0.000 0.000 0.297 211 A C 0.224 177.946 177.584 0.229 0.000 1.062 211 A CA -0.214 51.850 52.037 0.045 0.000 0.686 211 A CB 1.235 20.124 19.000 -0.185 0.000 1.285 211 A HN 2.855 nan 8.150 nan 0.000 0.403 212 G N 1.559 110.483 108.800 0.207 0.000 2.734 212 G HA2 0.018 3.978 3.960 0.000 0.000 0.277 212 G HA3 0.018 3.978 3.960 0.000 0.000 0.277 212 G C -0.437 174.530 174.900 0.112 0.000 1.099 212 G CA 0.079 45.281 45.100 0.170 0.000 1.218 212 G HN 1.045 nan 8.290 nan 0.000 0.554 213 E N -0.000 120.239 120.200 0.065 0.000 2.558 213 E HA 0.339 4.689 4.350 0.000 0.000 0.255 213 E C 1.243 177.721 176.600 -0.204 0.000 0.968 213 E CA 0.363 56.641 56.400 -0.202 0.000 0.939 213 E CB 0.617 30.250 29.700 -0.113 0.000 0.921 213 E HN 0.562 nan 8.360 nan 0.000 0.477 214 L N 4.991 126.027 121.223 -0.311 0.000 2.375 214 L HA 0.446 4.786 4.340 0.000 0.000 0.268 214 L C -1.548 175.219 176.870 -0.172 0.000 1.058 214 L CA -2.131 52.584 54.840 -0.208 0.000 0.803 214 L CB 0.522 42.450 42.059 -0.218 0.000 1.212 214 L HN 0.517 nan 8.230 nan 0.000 0.451 215 P HA 0.112 nan 4.420 nan 0.000 0.272 215 P C -0.738 176.512 177.300 -0.083 0.000 1.240 215 P CA -0.458 62.592 63.100 -0.085 0.000 0.791 215 P CB 0.877 32.541 31.700 -0.060 0.000 0.978 216 S N 0.451 116.116 115.700 -0.059 0.000 2.617 216 S HA 0.211 4.681 4.470 0.000 0.000 0.269 216 S C 0.942 175.523 174.600 -0.033 0.000 1.292 216 S CA -0.449 57.724 58.200 -0.043 0.000 1.010 216 S CB 1.067 64.252 63.200 -0.025 0.000 0.944 216 S HN 0.216 nan 8.310 nan 0.000 0.536 217 K N 0.434 120.820 120.400 -0.022 0.000 2.228 217 K HA 0.223 4.543 4.320 0.000 0.000 0.202 217 K C 0.519 177.113 176.600 -0.009 0.000 1.051 217 K CA 0.981 57.259 56.287 -0.015 0.000 0.960 217 K CB -0.619 31.878 32.500 -0.006 0.000 0.743 217 K HN 0.821 nan 8.250 nan 0.000 0.458 218 E N 0.000 120.196 120.200 -0.006 0.000 2.725 218 E HA 0.000 4.350 4.350 0.000 0.000 0.291 218 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 218 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440