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 2hfe_1_B DATA FIRST_RESID 1 DATA SEQUENCE DILLTQSPAI LSVSPGERVS FScRASQSIG TDIHWYQQRT NGSPRLLIKY DATA SEQUENCE ASESISGIPS RFSGSGSGTD FTLSINSVES EDIANYYcQQ SNRWPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.014 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 2 I N 1.069 121.626 120.570 -0.023 0.000 2.664 2 I HA -0.027 4.143 4.170 0.000 0.000 0.284 2 I C 0.261 176.362 176.117 -0.028 0.000 1.154 2 I CA 0.005 61.292 61.300 -0.022 0.000 1.402 2 I CB -0.058 37.922 38.000 -0.032 0.000 1.395 2 I HN 0.129 nan 8.210 nan 0.000 0.545 3 L N 8.662 129.881 121.223 -0.007 0.000 2.276 3 L HA 0.418 4.758 4.340 0.000 0.000 0.286 3 L C -0.789 176.084 176.870 0.004 0.000 1.061 3 L CA -0.191 54.650 54.840 0.001 0.000 0.807 3 L CB 0.998 43.065 42.059 0.014 0.000 1.177 3 L HN 0.363 nan 8.230 nan 0.000 0.429 4 L N 4.934 126.158 121.223 0.001 0.000 2.298 4 L HA 0.523 4.863 4.340 0.000 0.000 0.284 4 L C -0.211 176.679 176.870 0.032 0.000 1.013 4 L CA 0.046 54.886 54.840 -0.002 0.000 0.824 4 L CB 1.431 43.460 42.059 -0.051 0.000 1.221 4 L HN 0.646 nan 8.230 nan 0.000 0.418 5 T N 3.765 118.350 114.554 0.052 0.000 2.756 5 T HA 0.458 4.808 4.350 0.000 0.000 0.290 5 T C -0.139 174.616 174.700 0.091 0.000 0.985 5 T CA -0.495 61.645 62.100 0.067 0.000 0.955 5 T CB 0.825 69.730 68.868 0.062 0.000 0.930 5 T HN 0.395 nan 8.240 nan 0.000 0.451 6 Q N 2.088 121.947 119.800 0.098 0.000 2.347 6 Q HA 0.611 4.951 4.340 0.000 0.000 0.262 6 Q C -0.604 175.469 176.000 0.122 0.000 0.980 6 Q CA -0.558 55.327 55.803 0.138 0.000 0.867 6 Q CB 1.701 30.524 28.738 0.141 0.000 1.242 6 Q HN 0.598 nan 8.270 nan 0.000 0.453 7 S N 2.996 118.772 115.700 0.127 0.000 2.546 7 S HA 0.602 5.072 4.470 0.000 0.000 0.272 7 S C -2.565 172.086 174.600 0.086 0.000 1.140 7 S CA -1.176 57.079 58.200 0.093 0.000 0.920 7 S CB 1.251 64.493 63.200 0.069 0.000 1.083 7 S HN 0.425 nan 8.310 nan 0.000 0.476 8 P HA 0.344 nan 4.420 nan 0.000 0.274 8 P C 0.396 177.746 177.300 0.082 0.000 1.246 8 P CA -0.434 62.701 63.100 0.058 0.000 0.795 8 P CB 0.792 32.512 31.700 0.034 0.000 1.006 9 A N 1.362 124.225 122.820 0.070 0.000 2.119 9 A HA 0.143 4.463 4.320 0.000 0.000 0.216 9 A C 1.130 178.766 177.584 0.087 0.000 1.152 9 A CA 0.736 52.818 52.037 0.076 0.000 0.708 9 A CB -0.561 18.473 19.000 0.056 0.000 0.805 9 A HN 0.542 nan 8.150 nan 0.000 0.460 10 I N -0.250 120.366 120.570 0.077 0.000 2.607 10 I HA 0.380 4.550 4.170 0.000 0.000 0.290 10 I C -1.603 174.546 176.117 0.053 0.000 1.129 10 I CA -0.722 60.627 61.300 0.081 0.000 1.042 10 I CB 2.236 40.276 38.000 0.066 0.000 1.242 10 I HN -0.050 nan 8.210 nan 0.000 0.421 11 L N 4.708 125.960 121.223 0.047 0.000 2.356 11 L HA 0.553 4.893 4.340 0.000 0.000 0.277 11 L C -0.518 176.346 176.870 -0.011 0.000 0.996 11 L CA -0.060 54.763 54.840 -0.029 0.000 0.822 11 L CB 1.984 43.952 42.059 -0.152 0.000 1.256 11 L HN 0.477 nan 8.230 nan 0.000 0.413 12 S N 2.810 118.501 115.700 -0.015 0.000 2.498 12 S HA 0.802 5.272 4.470 0.000 0.000 0.317 12 S C -0.862 173.725 174.600 -0.022 0.000 1.090 12 S CA -0.455 57.751 58.200 0.011 0.000 1.089 12 S CB 1.770 64.996 63.200 0.042 0.000 0.997 12 S HN 0.468 nan 8.310 nan 0.000 0.470 13 V N 2.913 122.811 119.914 -0.026 0.000 3.141 13 V HA 0.715 4.835 4.120 0.000 0.000 0.312 13 V C -0.583 175.491 176.094 -0.033 0.000 1.157 13 V CA -0.526 61.744 62.300 -0.049 0.000 1.041 13 V CB 2.512 34.279 31.823 -0.094 0.000 1.071 13 V HN 0.775 nan 8.190 nan 0.000 0.441 14 S N 4.080 119.756 115.700 -0.040 0.000 2.554 14 S HA 0.545 5.015 4.470 0.000 0.000 0.278 14 S C -2.703 171.866 174.600 -0.052 0.000 1.242 14 S CA -0.859 57.318 58.200 -0.039 0.000 1.051 14 S CB 1.337 64.519 63.200 -0.031 0.000 0.986 14 S HN 0.757 nan 8.310 nan 0.000 0.502 15 P HA 0.045 nan 4.420 nan 0.000 0.263 15 P C 1.024 178.290 177.300 -0.056 0.000 1.168 15 P CA 1.294 64.359 63.100 -0.059 0.000 0.759 15 P CB 0.067 31.730 31.700 -0.062 0.000 0.782 16 G N 1.253 110.017 108.800 -0.061 0.000 2.267 16 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 16 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 16 G C 0.413 175.270 174.900 -0.071 0.000 0.998 16 G CA 0.250 45.312 45.100 -0.063 0.000 0.620 16 G HN 0.621 nan 8.290 nan 0.000 0.529 17 E N 0.153 120.309 120.200 -0.073 0.000 2.416 17 E HA 0.460 4.810 4.350 0.000 0.000 0.254 17 E C 0.589 177.127 176.600 -0.104 0.000 1.241 17 E CA -0.692 55.660 56.400 -0.080 0.000 0.969 17 E CB 0.325 29.980 29.700 -0.076 0.000 0.999 17 E HN 0.295 nan 8.360 nan 0.000 0.481 18 R N 1.277 121.713 120.500 -0.107 0.000 2.221 18 R HA 0.315 4.655 4.340 0.000 0.000 0.327 18 R C -1.374 174.826 176.300 -0.166 0.000 1.033 18 R CA -0.305 55.717 56.100 -0.129 0.000 0.887 18 R CB 1.012 31.249 30.300 -0.106 0.000 1.057 18 R HN 0.215 nan 8.270 nan 0.000 0.455 19 V N 3.483 123.266 119.914 -0.218 0.000 2.715 19 V HA 0.630 4.750 4.120 0.000 0.000 0.310 19 V C -1.056 174.815 176.094 -0.371 0.000 1.054 19 V CA -0.375 61.728 62.300 -0.328 0.000 0.928 19 V CB 2.473 34.036 31.823 -0.434 0.000 1.007 19 V HN 0.902 nan 8.190 nan 0.000 0.437 20 S N 5.405 120.844 115.700 -0.435 0.000 2.733 20 S HA 0.632 5.102 4.470 0.000 0.000 0.294 20 S C -1.086 173.290 174.600 -0.374 0.000 1.149 20 S CA -0.294 57.716 58.200 -0.316 0.000 1.034 20 S CB 0.864 63.967 63.200 -0.163 0.000 1.015 20 S HN 0.489 nan 8.310 nan 0.000 0.486 21 F N 1.973 121.805 119.950 -0.197 0.000 2.394 21 F HA 0.603 5.130 4.527 0.000 0.000 0.340 21 F C 1.008 176.834 175.800 0.044 0.000 1.105 21 F CA -0.670 57.271 58.000 -0.097 0.000 1.124 21 F CB 1.223 40.129 39.000 -0.157 0.000 1.145 21 F HN 0.439 nan 8.300 nan 0.000 0.505 22 S N 2.362 118.260 115.700 0.330 0.000 2.509 22 S HA 0.668 5.138 4.470 0.000 0.000 0.297 22 S C -1.120 173.734 174.600 0.423 0.000 1.118 22 S CA -0.558 57.842 58.200 0.333 0.000 1.074 22 S CB 1.387 64.694 63.200 0.179 0.000 1.038 22 S HN 0.897 nan 8.310 nan 0.000 0.498 23 c N 4.783 123.647 118.600 0.441 0.000 2.446 23 c HA 0.789 5.359 4.570 0.000 0.000 0.329 23 c C -0.644 173.615 174.090 0.282 0.000 1.166 23 c CA -0.583 55.925 56.329 0.297 0.000 1.341 23 c CB 0.498 43.079 42.510 0.119 0.000 1.970 23 c HN 1.115 nan 8.230 nan 0.000 0.452 24 R N 4.461 125.071 120.500 0.183 0.000 2.393 24 R HA 0.757 5.097 4.340 0.000 0.000 0.315 24 R C -0.379 176.000 176.300 0.132 0.000 0.952 24 R CA 0.001 56.196 56.100 0.158 0.000 0.842 24 R CB 1.326 31.685 30.300 0.100 0.000 1.163 24 R HN 0.925 nan 8.270 nan 0.000 0.450 25 A N 2.494 125.414 122.820 0.166 0.000 2.304 25 A HA 0.294 4.614 4.320 0.000 0.000 0.301 25 A C 0.814 178.442 177.584 0.074 0.000 1.132 25 A CA -0.210 51.892 52.037 0.107 0.000 0.819 25 A CB 0.932 20.018 19.000 0.144 0.000 1.094 25 A HN 1.006 nan 8.150 nan 0.000 0.492 26 S N 0.466 116.194 115.700 0.046 0.000 2.515 26 S HA 0.038 4.508 4.470 0.000 0.000 0.231 26 S C 0.556 175.178 174.600 0.038 0.000 0.987 26 S CA 0.916 59.138 58.200 0.037 0.000 0.936 26 S CB -0.505 62.711 63.200 0.027 0.000 0.766 26 S HN 0.998 nan 8.310 nan 0.000 0.528 27 Q N -0.385 119.443 119.800 0.046 0.000 2.630 27 Q HA 0.496 4.836 4.340 0.000 0.000 0.295 27 Q C -1.231 174.808 176.000 0.064 0.000 0.944 27 Q CA -0.863 54.968 55.803 0.046 0.000 0.766 27 Q CB 0.877 29.637 28.738 0.038 0.000 1.471 27 Q HN -0.006 nan 8.270 nan 0.000 0.416 28 S N 0.765 116.502 115.700 0.062 0.000 2.516 28 S HA 0.266 4.736 4.470 0.000 0.000 0.282 28 S C 0.513 175.168 174.600 0.091 0.000 1.286 28 S CA -0.269 57.980 58.200 0.081 0.000 1.066 28 S CB -0.421 62.815 63.200 0.059 0.000 0.884 28 S HN 0.529 nan 8.310 nan 0.000 0.491 29 I N 2.824 123.476 120.570 0.137 0.000 3.658 29 I HA 0.517 4.687 4.170 0.000 0.000 0.328 29 I C 1.038 177.231 176.117 0.127 0.000 1.567 29 I CA -0.408 60.949 61.300 0.095 0.000 1.078 29 I CB -0.276 37.733 38.000 0.014 0.000 1.267 29 I HN 0.813 nan 8.210 nan 0.000 0.495 30 G N 3.013 111.910 108.800 0.162 0.000 2.665 30 G HA2 -0.424 3.536 3.960 0.000 0.000 0.326 30 G HA3 -0.424 3.536 3.960 0.000 0.000 0.326 30 G C 0.709 175.767 174.900 0.264 0.000 1.231 30 G CA 1.409 46.609 45.100 0.166 0.000 0.992 30 G HN 0.755 nan 8.290 nan 0.000 0.549 31 T N -2.561 112.118 114.554 0.207 0.000 3.252 31 T HA 0.431 4.781 4.350 0.000 0.000 0.286 31 T C 0.127 174.864 174.700 0.061 0.000 1.013 31 T CA 0.748 62.991 62.100 0.238 0.000 0.914 31 T CB 0.626 69.644 68.868 0.250 0.000 1.131 31 T HN 0.327 nan 8.240 nan 0.000 0.529 32 D N 1.904 122.264 120.400 -0.066 0.000 2.977 32 D HA 0.293 4.933 4.640 0.000 0.000 0.241 32 D C -0.335 175.488 176.300 -0.796 0.000 1.206 32 D CA -0.027 53.794 54.000 -0.298 0.000 0.902 32 D CB -0.019 40.711 40.800 -0.117 0.000 1.131 32 D HN 0.422 nan 8.370 nan 0.000 0.447 33 I N 0.615 120.591 120.570 -0.989 0.000 2.530 33 I HA 0.212 4.382 4.170 0.000 0.000 0.297 33 I C -0.769 174.602 176.117 -1.244 0.000 1.011 33 I CA -0.615 59.979 61.300 -1.178 0.000 1.107 33 I CB 1.509 38.678 38.000 -1.385 0.000 1.285 33 I HN 0.009 nan 8.210 nan 0.000 0.436 34 H N 4.355 123.060 119.070 -0.608 0.000 2.768 34 H HA 0.376 4.932 4.556 0.000 0.000 0.371 34 H C -1.703 173.283 175.328 -0.570 0.000 1.151 34 H CA -0.600 55.148 56.048 -0.500 0.000 1.165 34 H CB 1.225 30.693 29.762 -0.490 0.000 1.722 34 H HN 0.546 nan 8.280 nan 0.000 0.543 35 W N 1.434 122.536 121.300 -0.330 0.000 2.632 35 W HA 0.469 5.129 4.660 0.000 0.000 0.328 35 W C -0.877 175.337 176.519 -0.508 0.000 1.044 35 W CA -0.494 56.698 57.345 -0.255 0.000 1.225 35 W CB 1.078 30.467 29.460 -0.119 0.000 1.396 35 W HN 0.396 nan 8.180 nan 0.000 0.499 36 Y N 0.967 121.444 120.300 0.295 0.000 2.536 36 Y HA 0.411 4.961 4.550 0.000 0.000 0.347 36 Y C -0.109 175.837 175.900 0.077 0.000 1.000 36 Y CA -1.385 56.803 58.100 0.147 0.000 1.051 36 Y CB 2.164 40.702 38.460 0.131 0.000 1.259 36 Y HN 0.291 nan 8.280 nan 0.000 0.468 37 Q N 2.509 122.342 119.800 0.054 0.000 2.340 37 Q HA 0.385 4.725 4.340 0.000 0.000 0.268 37 Q C -1.600 174.327 176.000 -0.122 0.000 1.031 37 Q CA -0.872 54.775 55.803 -0.261 0.000 0.804 37 Q CB 2.018 30.547 28.738 -0.348 0.000 1.286 37 Q HN 0.814 nan 8.270 nan 0.000 0.448 38 Q N 4.380 124.093 119.800 -0.146 0.000 2.337 38 Q HA 0.363 4.703 4.340 0.000 0.000 0.264 38 Q C -1.182 174.768 176.000 -0.082 0.000 1.007 38 Q CA -0.471 55.298 55.803 -0.058 0.000 0.727 38 Q CB 1.316 30.069 28.738 0.025 0.000 1.256 38 Q HN 0.631 nan 8.270 nan 0.000 0.467 39 R N 1.009 121.465 120.500 -0.073 0.000 2.577 39 R HA 0.309 4.649 4.340 0.000 0.000 0.269 39 R C -0.144 176.140 176.300 -0.027 0.000 1.084 39 R CA -0.371 55.699 56.100 -0.050 0.000 1.163 39 R CB 0.604 30.882 30.300 -0.038 0.000 1.100 39 R HN 0.535 nan 8.270 nan 0.000 0.547 40 T N 3.138 117.683 114.554 -0.016 0.000 2.866 40 T HA -0.067 4.283 4.350 0.000 0.000 0.293 40 T C 0.698 175.390 174.700 -0.014 0.000 1.005 40 T CA 0.361 62.457 62.100 -0.006 0.000 1.162 40 T CB -0.092 68.774 68.868 -0.004 0.000 0.968 40 T HN 0.648 nan 8.240 nan 0.000 0.530 41 N N -0.078 118.615 118.700 -0.012 0.000 2.857 41 N HA -0.145 4.595 4.740 0.000 0.000 0.242 41 N C 0.528 176.022 175.510 -0.027 0.000 0.983 41 N CA 1.513 54.552 53.050 -0.018 0.000 0.934 41 N CB -1.226 37.251 38.487 -0.016 0.000 1.115 41 N HN 0.833 nan 8.380 nan 0.000 0.593 42 G N -0.453 108.328 108.800 -0.031 0.000 2.511 42 G HA2 0.604 4.564 3.960 0.000 0.000 0.316 42 G HA3 0.604 4.564 3.960 0.000 0.000 0.316 42 G C 0.044 174.914 174.900 -0.051 0.000 1.210 42 G CA 0.349 45.426 45.100 -0.037 0.000 0.969 42 G HN 0.276 nan 8.290 nan 0.000 0.492 43 S N -0.151 115.518 115.700 -0.052 0.000 2.654 43 S HA 0.670 5.140 4.470 0.000 0.000 0.283 43 S C -2.705 171.854 174.600 -0.068 0.000 1.180 43 S CA -1.172 56.985 58.200 -0.071 0.000 1.021 43 S CB 1.669 64.832 63.200 -0.063 0.000 1.018 43 S HN 0.330 nan 8.310 nan 0.000 0.532 44 P HA 0.259 nan 4.420 nan 0.000 0.267 44 P C -0.763 176.560 177.300 0.039 0.000 1.200 44 P CA -0.199 62.868 63.100 -0.054 0.000 0.772 44 P CB 0.327 31.912 31.700 -0.191 0.000 0.855 45 R N 2.528 123.092 120.500 0.107 0.000 2.483 45 R HA 0.374 4.714 4.340 0.000 0.000 0.303 45 R C -0.999 175.369 176.300 0.113 0.000 0.987 45 R CA -1.064 55.089 56.100 0.088 0.000 0.881 45 R CB 0.578 30.870 30.300 -0.013 0.000 1.177 45 R HN 0.318 nan 8.270 nan 0.000 0.451 46 L N 5.624 126.908 121.223 0.102 0.000 2.559 46 L HA 0.033 4.373 4.340 0.000 0.000 0.274 46 L C -0.097 176.662 176.870 -0.184 0.000 1.205 46 L CA 0.907 55.645 54.840 -0.169 0.000 0.907 46 L CB 0.539 42.527 42.059 -0.118 0.000 1.153 46 L HN 0.862 nan 8.230 nan 0.000 0.490 47 L N 5.442 126.527 121.223 -0.231 0.000 2.467 47 L HA 0.329 4.669 4.340 0.000 0.000 0.213 47 L C -0.043 176.757 176.870 -0.115 0.000 1.053 47 L CA 0.013 54.723 54.840 -0.217 0.000 0.847 47 L CB 0.253 42.141 42.059 -0.285 0.000 1.075 47 L HN 0.449 nan 8.230 nan 0.000 0.479 48 I N 0.882 121.420 120.570 -0.052 0.000 2.722 48 I HA 0.221 4.391 4.170 0.000 0.000 0.292 48 I C -0.995 175.156 176.117 0.057 0.000 1.267 48 I CA -0.433 60.895 61.300 0.047 0.000 1.036 48 I CB 2.253 40.330 38.000 0.129 0.000 1.281 48 I HN 0.122 nan 8.210 nan 0.000 0.423 49 K N 4.080 124.531 120.400 0.084 0.000 2.267 49 K HA 0.572 4.892 4.320 0.000 0.000 0.246 49 K C -1.005 175.715 176.600 0.200 0.000 0.954 49 K CA -0.668 55.697 56.287 0.130 0.000 0.824 49 K CB 1.650 34.165 32.500 0.025 0.000 1.167 49 K HN 0.366 nan 8.250 nan 0.000 0.431 50 Y N 0.806 121.255 120.300 0.248 0.000 3.168 50 Y HA -0.341 4.209 4.550 0.000 0.000 0.207 50 Y C 1.088 177.015 175.900 0.046 0.000 1.280 50 Y CA 1.137 59.267 58.100 0.050 0.000 1.235 50 Y CB -2.337 36.175 38.460 0.087 0.000 1.370 50 Y HN 1.067 nan 8.280 nan 0.000 0.537 51 A N -1.420 121.438 122.820 0.065 0.000 3.292 51 A HA -0.404 3.916 4.320 0.000 0.000 0.241 51 A C 1.769 179.510 177.584 0.261 0.000 0.569 51 A CA 3.004 55.174 52.037 0.222 0.000 1.149 51 A CB -2.003 17.192 19.000 0.324 0.000 1.321 51 A HN 1.782 nan 8.150 nan 0.000 0.679 52 S N -1.149 114.676 115.700 0.208 0.000 2.820 52 S HA 0.351 4.821 4.470 0.000 0.000 0.265 52 S C -0.151 174.527 174.600 0.129 0.000 1.043 52 S CA 0.543 58.837 58.200 0.156 0.000 1.245 52 S CB 0.125 63.405 63.200 0.134 0.000 1.187 52 S HN 0.632 nan 8.310 nan 0.000 0.673 53 E N 3.208 123.498 120.200 0.150 0.000 2.229 53 E HA 0.387 4.737 4.350 0.000 0.000 0.283 53 E C -0.020 176.637 176.600 0.094 0.000 1.030 53 E CA -0.286 56.187 56.400 0.123 0.000 0.836 53 E CB 1.289 31.082 29.700 0.154 0.000 1.068 53 E HN 0.574 nan 8.360 nan 0.000 0.401 54 S N 3.369 119.112 115.700 0.072 0.000 2.584 54 S HA 0.291 4.761 4.470 0.000 0.000 0.270 54 S C 0.225 174.850 174.600 0.041 0.000 1.346 54 S CA -0.620 57.614 58.200 0.056 0.000 1.018 54 S CB 0.689 63.922 63.200 0.055 0.000 0.899 54 S HN 0.320 nan 8.310 nan 0.000 0.542 55 I N 1.059 121.644 120.570 0.023 0.000 2.603 55 I HA 0.376 4.546 4.170 0.000 0.000 0.300 55 I C 0.498 176.622 176.117 0.012 0.000 1.017 55 I CA -0.765 60.540 61.300 0.008 0.000 1.098 55 I CB 1.622 39.609 38.000 -0.022 0.000 1.279 55 I HN 0.679 nan 8.210 nan 0.000 0.437 56 S N 2.525 118.231 115.700 0.011 0.000 2.549 56 S HA 0.426 4.896 4.470 0.000 0.000 0.283 56 S C 1.014 175.620 174.600 0.010 0.000 1.320 56 S CA 0.757 58.965 58.200 0.014 0.000 1.058 56 S CB 0.760 63.967 63.200 0.012 0.000 0.882 56 S HN 1.098 nan 8.310 nan 0.000 0.498 57 G N 2.362 111.172 108.800 0.017 0.000 2.195 57 G HA2 -0.188 3.772 3.960 0.000 0.000 0.246 57 G HA3 -0.188 3.772 3.960 0.000 0.000 0.246 57 G C -0.002 174.912 174.900 0.023 0.000 0.984 57 G CA -0.364 44.746 45.100 0.017 0.000 0.633 57 G HN 0.555 nan 8.290 nan 0.000 0.525 58 I N 1.978 122.564 120.570 0.026 0.000 2.353 58 I HA 0.375 4.545 4.170 0.000 0.000 0.293 58 I C -1.677 174.519 176.117 0.130 0.000 0.992 58 I CA -3.113 58.212 61.300 0.042 0.000 1.268 58 I CB 0.622 38.606 38.000 -0.027 0.000 1.387 58 I HN -0.150 nan 8.210 nan 0.000 0.478 59 P HA 0.013 nan 4.420 nan 0.000 0.264 59 P C 0.901 178.326 177.300 0.208 0.000 1.179 59 P CA 0.171 63.397 63.100 0.211 0.000 0.763 59 P CB 0.477 32.331 31.700 0.256 0.000 0.806 60 S N 2.644 118.405 115.700 0.102 0.000 2.474 60 S HA -0.178 4.292 4.470 0.000 0.000 0.235 60 S C 1.768 176.389 174.600 0.035 0.000 0.997 60 S CA 0.513 58.754 58.200 0.069 0.000 0.949 60 S CB -0.517 62.704 63.200 0.034 0.000 0.766 60 S HN 0.468 nan 8.310 nan 0.000 0.517 61 R N 0.365 120.852 120.500 -0.020 0.000 2.159 61 R HA -0.015 4.325 4.340 0.000 0.000 0.237 61 R C -0.513 175.643 176.300 -0.240 0.000 1.131 61 R CA 0.747 56.750 56.100 -0.162 0.000 0.982 61 R CB -0.259 29.878 30.300 -0.272 0.000 0.868 61 R HN 0.417 nan 8.270 nan 0.000 0.453 62 F N 0.923 120.864 119.950 -0.016 0.000 2.438 62 F HA 0.151 4.678 4.527 0.000 0.000 0.356 62 F C 0.486 176.258 175.800 -0.046 0.000 1.099 62 F CA 0.111 58.090 58.000 -0.035 0.000 1.185 62 F CB 1.484 40.471 39.000 -0.021 0.000 1.115 62 F HN 0.002 nan 8.300 nan 0.000 0.526 63 S N 1.738 117.492 115.700 0.092 0.000 2.579 63 S HA 0.942 5.412 4.470 0.000 0.000 0.272 63 S C -0.699 173.889 174.600 -0.020 0.000 1.141 63 S CA -0.695 57.528 58.200 0.038 0.000 0.843 63 S CB 1.835 65.041 63.200 0.011 0.000 1.122 63 S HN 0.914 nan 8.310 nan 0.000 0.468 64 G N 0.122 108.927 108.800 0.009 0.000 2.574 64 G HA2 0.788 4.748 3.960 0.000 0.000 0.299 64 G HA3 0.788 4.748 3.960 0.000 0.000 0.299 64 G C -0.817 174.138 174.900 0.091 0.000 1.298 64 G CA -0.363 44.743 45.100 0.011 0.000 0.952 64 G HN 1.750 nan 8.290 nan 0.000 0.477 65 S N -1.202 114.583 115.700 0.142 0.000 2.615 65 S HA 0.945 5.415 4.470 0.000 0.000 0.269 65 S C -0.183 174.529 174.600 0.186 0.000 1.161 65 S CA 0.201 58.485 58.200 0.140 0.000 0.817 65 S CB 1.605 64.842 63.200 0.062 0.000 1.131 65 S HN 2.730 nan 8.310 nan 0.000 0.467 66 G N 0.007 108.862 108.800 0.090 0.000 2.406 66 G HA2 0.470 4.430 3.960 0.000 0.000 0.680 66 G HA3 0.470 4.430 3.960 0.000 0.000 0.680 66 G C -0.628 174.213 174.900 -0.099 0.000 1.338 66 G CA 0.122 45.157 45.100 -0.108 0.000 0.941 66 G HN 2.424 nan 8.290 nan 0.000 0.633 67 S N -0.624 114.856 115.700 -0.367 0.000 2.552 67 S HA 0.992 5.462 4.470 0.000 0.000 0.272 67 S C 0.851 175.289 174.600 -0.269 0.000 1.150 67 S CA 0.798 58.927 58.200 -0.119 0.000 0.849 67 S CB 1.407 64.614 63.200 0.012 0.000 1.113 67 S HN 3.171 nan 8.310 nan 0.000 0.458 68 G N 1.868 110.662 108.800 -0.009 0.000 2.972 68 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 68 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 68 G C 0.876 175.807 174.900 0.053 0.000 1.506 68 G CA 1.143 46.242 45.100 -0.000 0.000 1.016 68 G HN 2.256 nan 8.290 nan 0.000 0.563 69 T N -2.374 112.127 114.554 -0.089 0.000 2.959 69 T HA 0.370 4.720 4.350 0.000 0.000 0.254 69 T C 0.198 174.852 174.700 -0.077 0.000 1.003 69 T CA 1.163 63.282 62.100 0.032 0.000 0.950 69 T CB 0.635 69.516 68.868 0.022 0.000 1.090 69 T HN 0.454 nan 8.240 nan 0.000 0.503 70 D N 1.042 121.194 120.400 -0.413 0.000 2.344 70 D HA 0.519 5.159 4.640 0.000 0.000 0.239 70 D C -1.441 174.459 176.300 -0.667 0.000 1.064 70 D CA -0.229 53.573 54.000 -0.331 0.000 0.829 70 D CB 1.384 42.081 40.800 -0.171 0.000 1.129 70 D HN 0.244 nan 8.370 nan 0.000 0.506 71 F N 0.275 120.306 119.950 0.136 0.000 2.563 71 F HA 0.387 4.914 4.527 0.000 0.000 0.316 71 F C 0.513 176.513 175.800 0.333 0.000 1.076 71 F CA -0.607 57.531 58.000 0.230 0.000 0.921 71 F CB 2.310 41.467 39.000 0.262 0.000 1.209 71 F HN -0.081 nan 8.300 nan 0.000 0.462 72 T N 3.183 117.992 114.554 0.425 0.000 2.886 72 T HA 0.562 4.912 4.350 0.000 0.000 0.292 72 T C -1.636 173.034 174.700 -0.049 0.000 1.012 72 T CA -0.504 61.720 62.100 0.206 0.000 0.982 72 T CB 1.847 70.758 68.868 0.071 0.000 1.018 72 T HN 0.451 nan 8.240 nan 0.000 0.451 73 L N 2.544 123.487 121.223 -0.465 0.000 2.305 73 L HA 0.771 5.111 4.340 0.000 0.000 0.284 73 L C -0.465 176.267 176.870 -0.229 0.000 1.013 73 L CA 0.114 54.473 54.840 -0.802 0.000 0.819 73 L CB 1.452 42.412 42.059 -1.831 0.000 1.227 73 L HN 0.577 nan 8.230 nan 0.000 0.417 74 S N 5.230 120.844 115.700 -0.144 0.000 2.537 74 S HA 0.731 5.201 4.470 0.000 0.000 0.301 74 S C -0.571 173.972 174.600 -0.094 0.000 1.092 74 S CA -0.473 57.671 58.200 -0.092 0.000 1.048 74 S CB 1.316 64.461 63.200 -0.092 0.000 1.053 74 S HN 0.540 nan 8.310 nan 0.000 0.501 75 I N 2.775 123.252 120.570 -0.155 0.000 2.439 75 I HA 0.307 4.477 4.170 0.000 0.000 0.285 75 I C -0.573 175.401 176.117 -0.239 0.000 1.021 75 I CA -0.631 60.495 61.300 -0.291 0.000 1.091 75 I CB 1.701 39.505 38.000 -0.326 0.000 1.242 75 I HN 0.466 nan 8.210 nan 0.000 0.439 76 N N 3.942 122.505 118.700 -0.228 0.000 2.401 76 N HA 0.154 4.894 4.740 0.000 0.000 0.255 76 N C -0.051 175.363 175.510 -0.160 0.000 1.110 76 N CA 0.598 53.552 53.050 -0.161 0.000 0.949 76 N CB 0.524 38.938 38.487 -0.122 0.000 1.110 76 N HN 0.617 nan 8.380 nan 0.000 0.490 77 S N 2.068 117.688 115.700 -0.134 0.000 3.734 77 S HA -0.171 4.299 4.470 0.000 0.000 0.531 77 S C -0.146 174.376 174.600 -0.130 0.000 0.757 77 S CA 0.084 58.216 58.200 -0.113 0.000 1.388 77 S CB -1.205 61.940 63.200 -0.092 0.000 0.878 77 S HN 0.488 nan 8.310 nan 0.000 0.735 78 V N 4.366 124.203 119.914 -0.128 0.000 2.843 78 V HA 0.582 4.702 4.120 0.000 0.000 0.305 78 V C 0.412 176.462 176.094 -0.074 0.000 1.065 78 V CA 1.214 63.445 62.300 -0.115 0.000 1.116 78 V CB 1.075 32.842 31.823 -0.094 0.000 0.968 78 V HN 0.880 nan 8.190 nan 0.000 0.487 79 E N 3.273 123.443 120.200 -0.049 0.000 2.423 79 E HA 0.457 4.807 4.350 0.000 0.000 0.269 79 E C 0.493 177.092 176.600 -0.001 0.000 0.948 79 E CA -0.467 55.915 56.400 -0.029 0.000 0.802 79 E CB 1.507 31.190 29.700 -0.028 0.000 1.339 79 E HN 0.334 nan 8.360 nan 0.000 0.445 80 S N 0.172 115.865 115.700 -0.011 0.000 2.387 80 S HA -0.234 4.236 4.470 0.000 0.000 0.230 80 S C 1.517 176.130 174.600 0.020 0.000 1.035 80 S CA 1.959 60.154 58.200 -0.010 0.000 1.014 80 S CB -0.533 62.646 63.200 -0.035 0.000 0.836 80 S HN 0.685 nan 8.310 nan 0.000 0.466 81 E N 1.018 121.240 120.200 0.036 0.000 2.409 81 E HA -0.146 4.204 4.350 0.000 0.000 0.198 81 E C 0.466 177.141 176.600 0.125 0.000 1.024 81 E CA 1.097 57.534 56.400 0.062 0.000 0.861 81 E CB -0.215 29.523 29.700 0.064 0.000 0.788 81 E HN 0.357 nan 8.360 nan 0.000 0.521 82 D N 0.962 121.458 120.400 0.159 0.000 2.349 82 D HA 0.079 4.719 4.640 0.000 0.000 0.224 82 D C 0.414 176.898 176.300 0.307 0.000 1.029 82 D CA 0.249 54.428 54.000 0.298 0.000 0.879 82 D CB 0.046 41.006 40.800 0.267 0.000 0.906 82 D HN 0.295 nan 8.370 nan 0.000 0.528 83 I N 1.359 122.032 120.570 0.172 0.000 2.581 83 I HA 0.183 4.353 4.170 0.000 0.000 0.285 83 I C 0.643 176.831 176.117 0.118 0.000 1.129 83 I CA 0.185 61.575 61.300 0.149 0.000 1.397 83 I CB 0.288 38.319 38.000 0.052 0.000 1.399 83 I HN -0.070 nan 8.210 nan 0.000 0.537 84 A N 5.677 128.588 122.820 0.152 0.000 2.428 84 A HA 0.456 4.776 4.320 0.000 0.000 0.304 84 A C -1.464 176.111 177.584 -0.015 0.000 1.085 84 A CA -0.844 51.184 52.037 -0.015 0.000 0.605 84 A CB 0.777 19.645 19.000 -0.219 0.000 1.393 84 A HN 0.633 nan 8.150 nan 0.000 0.541 85 N N -0.868 117.737 118.700 -0.157 0.000 2.456 85 N HA 0.665 5.405 4.740 0.000 0.000 0.296 85 N C -1.905 173.352 175.510 -0.422 0.000 1.102 85 N CA -0.113 52.854 53.050 -0.138 0.000 0.924 85 N CB 1.210 39.652 38.487 -0.076 0.000 1.186 85 N HN 0.487 nan 8.380 nan 0.000 0.492 86 Y N 1.227 121.376 120.300 -0.252 0.000 2.406 86 Y HA 0.389 4.939 4.550 0.000 0.000 0.340 86 Y C -1.065 174.702 175.900 -0.221 0.000 0.975 86 Y CA -0.642 57.349 58.100 -0.182 0.000 1.056 86 Y CB 1.000 39.182 38.460 -0.464 0.000 1.210 86 Y HN 0.439 nan 8.280 nan 0.000 0.448 87 Y N 1.587 122.059 120.300 0.287 0.000 2.485 87 Y HA 0.618 5.168 4.550 0.000 0.000 0.345 87 Y C 0.113 176.095 175.900 0.138 0.000 0.998 87 Y CA -1.332 56.900 58.100 0.220 0.000 1.059 87 Y CB 1.505 40.069 38.460 0.174 0.000 1.234 87 Y HN 0.730 nan 8.280 nan 0.000 0.461 88 c N 1.302 119.877 118.600 -0.042 0.000 2.399 88 c HA 0.836 5.406 4.570 0.000 0.000 0.348 88 c C -0.720 173.264 174.090 -0.175 0.000 1.183 88 c CA -0.711 55.279 56.329 -0.565 0.000 2.023 88 c CB 1.515 43.311 42.510 -1.190 0.000 2.361 88 c HN 0.849 nan 8.230 nan 0.000 0.521 89 Q N 1.403 121.004 119.800 -0.333 0.000 2.309 89 Q HA 0.465 4.805 4.340 0.000 0.000 0.273 89 Q C -1.723 173.966 176.000 -0.519 0.000 1.040 89 Q CA 0.004 55.566 55.803 -0.401 0.000 0.834 89 Q CB 2.415 30.939 28.738 -0.357 0.000 1.345 89 Q HN 1.004 nan 8.270 nan 0.000 0.414 90 Q N 0.679 120.176 119.800 -0.505 0.000 2.309 90 Q HA 0.581 4.921 4.340 0.000 0.000 0.264 90 Q C -0.545 175.159 176.000 -0.493 0.000 1.008 90 Q CA -0.413 55.089 55.803 -0.503 0.000 0.853 90 Q CB 1.900 30.420 28.738 -0.363 0.000 1.314 90 Q HN 0.526 nan 8.270 nan 0.000 0.448 91 S N 0.770 116.167 115.700 -0.506 0.000 2.749 91 S HA 0.146 4.616 4.470 0.000 0.000 0.246 91 S C 0.553 175.097 174.600 -0.093 0.000 1.023 91 S CA -0.046 57.810 58.200 -0.573 0.000 1.012 91 S CB -0.243 62.522 63.200 -0.726 0.000 0.942 91 S HN 0.714 nan 8.310 nan 0.000 0.531 92 N N 1.921 120.579 118.700 -0.069 0.000 2.216 92 N HA 0.058 4.798 4.740 0.000 0.000 0.183 92 N C 0.460 176.039 175.510 0.115 0.000 1.017 92 N CA 0.865 53.936 53.050 0.035 0.000 0.861 92 N CB 0.198 38.687 38.487 0.004 0.000 0.986 92 N HN 0.367 nan 8.380 nan 0.000 0.428 93 R N -1.218 119.357 120.500 0.125 0.000 2.744 93 R HA 0.179 4.520 4.340 0.000 0.000 0.279 93 R C -1.686 174.737 176.300 0.204 0.000 0.977 93 R CA -0.869 55.329 56.100 0.163 0.000 0.906 93 R CB 1.188 31.549 30.300 0.101 0.000 1.197 93 R HN 0.133 nan 8.270 nan 0.000 0.463 94 W N 5.680 127.022 121.300 0.069 0.000 2.266 94 W HA 0.239 4.899 4.660 0.000 0.000 0.317 94 W C -1.758 174.757 176.519 -0.008 0.000 1.310 94 W CA -0.762 56.580 57.345 -0.005 0.000 1.207 94 W CB 0.689 30.110 29.460 -0.065 0.000 1.199 94 W HN 0.370 nan 8.180 nan 0.000 0.544 95 P HA 0.296 nan 4.420 nan 0.000 0.283 95 P C -0.813 176.155 177.300 -0.555 0.000 1.271 95 P CA -0.448 61.725 63.100 -1.544 0.000 0.841 95 P CB 0.971 31.593 31.700 -1.797 0.000 1.122 96 F N 0.449 120.043 119.950 -0.593 0.000 2.553 96 F HA 0.165 4.692 4.527 0.000 0.000 0.356 96 F C 1.417 176.961 175.800 -0.427 0.000 1.142 96 F CA 0.247 58.000 58.000 -0.411 0.000 1.322 96 F CB 0.600 39.379 39.000 -0.369 0.000 1.126 96 F HN 0.340 nan 8.300 nan 0.000 0.599 97 T N -0.575 113.840 114.554 -0.232 0.000 2.864 97 T HA 0.624 4.974 4.350 0.000 0.000 0.299 97 T C -1.116 173.368 174.700 -0.360 0.000 1.166 97 T CA -0.920 61.048 62.100 -0.220 0.000 1.007 97 T CB 1.944 70.739 68.868 -0.121 0.000 1.219 97 T HN 0.249 nan 8.240 nan 0.000 0.506 98 F N 0.024 119.927 119.950 -0.079 0.000 2.538 98 F HA 0.719 5.246 4.527 0.000 0.000 0.325 98 F C 1.115 176.906 175.800 -0.016 0.000 1.066 98 F CA -0.471 57.492 58.000 -0.062 0.000 0.946 98 F CB 1.944 40.894 39.000 -0.083 0.000 1.199 98 F HN 1.031 nan 8.300 nan 0.000 0.473 99 G N -0.168 108.766 108.800 0.223 0.000 2.562 99 G HA2 0.351 4.311 3.960 0.000 0.000 0.275 99 G HA3 0.351 4.311 3.960 0.000 0.000 0.275 99 G C 0.562 175.610 174.900 0.245 0.000 1.196 99 G CA -0.176 45.013 45.100 0.149 0.000 0.908 99 G HN 0.733 nan 8.290 nan 0.000 0.524 100 S N -0.939 114.856 115.700 0.158 0.000 2.515 100 S HA 0.373 4.843 4.470 0.000 0.000 0.231 100 S C 1.211 175.871 174.600 0.101 0.000 0.987 100 S CA 0.535 58.830 58.200 0.158 0.000 0.936 100 S CB -0.444 62.814 63.200 0.097 0.000 0.766 100 S HN 2.337 nan 8.310 nan 0.000 0.528 101 G N -0.272 108.496 108.800 -0.053 0.000 2.911 101 G HA2 0.070 4.030 3.960 0.000 0.000 0.686 101 G HA3 0.070 4.030 3.960 0.000 0.000 0.686 101 G C -0.693 174.124 174.900 -0.139 0.000 1.136 101 G CA -0.597 44.253 45.100 -0.418 0.000 0.764 101 G HN 0.354 nan 8.290 nan 0.000 0.626 102 T N 2.446 116.963 114.554 -0.063 0.000 2.812 102 T HA 0.544 4.894 4.350 0.000 0.000 0.282 102 T C 0.301 175.130 174.700 0.215 0.000 0.990 102 T CA -0.579 61.612 62.100 0.152 0.000 0.960 102 T CB 1.645 70.732 68.868 0.365 0.000 0.948 102 T HN 0.723 nan 8.240 nan 0.000 0.438 103 K N 3.250 123.762 120.400 0.187 0.000 2.234 103 K HA 0.489 4.809 4.320 0.000 0.000 0.282 103 K C -0.776 176.000 176.600 0.294 0.000 1.039 103 K CA -0.758 55.656 56.287 0.211 0.000 0.928 103 K CB 0.586 33.164 32.500 0.131 0.000 1.039 103 K HN 0.346 nan 8.250 nan 0.000 0.470 104 L N 3.860 125.312 121.223 0.380 0.000 2.275 104 L HA 0.343 4.683 4.340 0.000 0.000 0.288 104 L C -0.766 176.224 176.870 0.200 0.000 1.046 104 L CA 0.231 55.264 54.840 0.322 0.000 0.805 104 L CB 1.264 43.602 42.059 0.465 0.000 1.193 104 L HN 0.773 nan 8.230 nan 0.000 0.426 105 E N 5.172 125.454 120.200 0.136 0.000 2.222 105 E HA 0.512 4.862 4.350 0.000 0.000 0.267 105 E C -1.473 175.182 176.600 0.093 0.000 0.884 105 E CA -0.694 55.785 56.400 0.132 0.000 0.764 105 E CB 1.501 31.293 29.700 0.153 0.000 1.169 105 E HN 0.668 nan 8.360 nan 0.000 0.413 106 I N 3.495 124.114 120.570 0.081 0.000 2.441 106 I HA 0.306 4.476 4.170 0.000 0.000 0.295 106 I C -0.287 175.837 176.117 0.013 0.000 0.994 106 I CA -0.900 60.413 61.300 0.021 0.000 1.144 106 I CB 1.798 39.779 38.000 -0.032 0.000 1.314 106 I HN 0.321 nan 8.210 nan 0.000 0.445 107 K N 6.897 127.299 120.400 0.003 0.000 2.266 107 K HA 0.353 4.673 4.320 0.000 0.000 0.274 107 K C -0.311 176.196 176.600 -0.154 0.000 1.090 107 K CA -0.540 55.756 56.287 0.015 0.000 0.925 107 K CB 0.844 33.401 32.500 0.097 0.000 1.225 107 K HN 0.569 nan 8.250 nan 0.000 0.458 108 R N 0.986 121.188 120.500 -0.497 0.000 2.843 108 R HA 0.673 5.013 4.340 0.000 0.000 0.232 108 R C -0.425 175.741 176.300 -0.222 0.000 1.305 108 R CA -0.992 54.875 56.100 -0.388 0.000 1.096 108 R CB 0.470 30.488 30.300 -0.470 0.000 1.455 108 R HN 0.336 nan 8.270 nan 0.000 0.520 109 A N 0.982 123.750 122.820 -0.087 0.000 2.425 109 A HA 0.132 4.452 4.320 0.000 0.000 0.249 109 A C -0.558 177.128 177.584 0.170 0.000 1.084 109 A CA -0.412 51.656 52.037 0.050 0.000 0.781 109 A CB -0.081 18.939 19.000 0.034 0.000 1.019 109 A HN 0.696 nan 8.150 nan 0.000 0.490 110 D N 0.674 121.229 120.400 0.258 0.000 2.488 110 D HA 0.383 5.023 4.640 0.000 0.000 0.238 110 D C 0.169 176.632 176.300 0.271 0.000 1.138 110 D CA 1.488 55.695 54.000 0.345 0.000 0.873 110 D CB 0.838 41.786 40.800 0.246 0.000 1.183 110 D HN 0.716 nan 8.370 nan 0.000 0.458 111 A N 1.407 124.424 122.820 0.329 0.000 2.374 111 A HA 0.674 4.994 4.320 0.000 0.000 0.305 111 A C -0.306 177.375 177.584 0.162 0.000 1.053 111 A CA -0.693 51.473 52.037 0.216 0.000 0.726 111 A CB 1.488 20.605 19.000 0.195 0.000 1.229 111 A HN 0.540 nan 8.150 nan 0.000 0.431 112 A N 3.778 126.651 122.820 0.088 0.000 2.371 112 A HA 0.694 5.014 4.320 0.000 0.000 0.257 112 A C -2.230 175.347 177.584 -0.013 0.000 1.089 112 A CA -1.251 50.780 52.037 -0.009 0.000 0.794 112 A CB -0.286 18.731 19.000 0.028 0.000 1.029 112 A HN 0.611 nan 8.150 nan 0.000 0.488 113 P HA 0.213 nan 4.420 nan 0.000 0.278 113 P C -0.560 176.768 177.300 0.045 0.000 1.238 113 P CA 0.006 63.129 63.100 0.039 0.000 0.794 113 P CB 0.823 32.428 31.700 -0.159 0.000 0.955 114 T N 2.245 116.862 114.554 0.105 0.000 2.738 114 T HA 0.291 4.641 4.350 0.000 0.000 0.298 114 T C 0.186 174.945 174.700 0.098 0.000 0.962 114 T CA -0.300 61.850 62.100 0.083 0.000 0.972 114 T CB 0.173 69.098 68.868 0.096 0.000 0.928 114 T HN 0.094 nan 8.240 nan 0.000 0.474 115 V N 3.476 123.418 119.914 0.048 0.000 2.481 115 V HA 0.595 4.715 4.120 0.000 0.000 0.286 115 V C 0.246 176.344 176.094 0.007 0.000 1.042 115 V CA -0.604 61.717 62.300 0.034 0.000 0.928 115 V CB 1.664 33.468 31.823 -0.033 0.000 0.986 115 V HN 0.880 nan 8.190 nan 0.000 0.462 116 S N 4.101 119.807 115.700 0.009 0.000 2.571 116 S HA 0.678 5.148 4.470 0.000 0.000 0.284 116 S C -0.817 173.570 174.600 -0.355 0.000 1.128 116 S CA -0.365 57.728 58.200 -0.179 0.000 0.970 116 S CB 1.807 64.981 63.200 -0.044 0.000 1.039 116 S HN 0.641 nan 8.310 nan 0.000 0.485 117 I N 2.765 123.017 120.570 -0.530 0.000 2.441 117 I HA 0.685 4.855 4.170 0.000 0.000 0.295 117 I C -1.853 173.801 176.117 -0.773 0.000 0.994 117 I CA -0.694 60.372 61.300 -0.391 0.000 1.144 117 I CB 0.569 38.517 38.000 -0.085 0.000 1.314 117 I HN 0.525 nan 8.210 nan 0.000 0.445 118 F N 7.654 127.480 119.950 -0.206 0.000 2.507 118 F HA 0.601 5.128 4.527 0.000 0.000 0.328 118 F C -2.290 173.240 175.800 -0.449 0.000 1.136 118 F CA -1.946 55.860 58.000 -0.323 0.000 0.930 118 F CB 1.480 40.282 39.000 -0.330 0.000 1.166 118 F HN 0.314 nan 8.300 nan 0.000 0.436 119 P HA 0.206 nan 4.420 nan 0.000 0.276 119 P C -2.464 174.618 177.300 -0.363 0.000 1.244 119 P CA -1.196 61.401 63.100 -0.839 0.000 0.801 119 P CB 0.087 31.160 31.700 -1.046 0.000 1.006 120 P HA 0.008 nan 4.420 nan 0.000 0.270 120 P C -0.171 177.023 177.300 -0.177 0.000 1.223 120 P CA 0.115 63.040 63.100 -0.292 0.000 0.785 120 P CB 0.299 31.723 31.700 -0.460 0.000 0.923 121 S N 0.200 115.819 115.700 -0.134 0.000 2.655 121 S HA 0.198 4.669 4.470 0.000 0.000 0.265 121 S C 1.356 175.924 174.600 -0.053 0.000 1.240 121 S CA -0.364 57.787 58.200 -0.082 0.000 0.986 121 S CB 0.341 63.496 63.200 -0.075 0.000 0.985 121 S HN 0.384 nan 8.310 nan 0.000 0.562 122 S N 0.827 116.511 115.700 -0.026 0.000 2.371 122 S HA -0.053 4.417 4.470 0.000 0.000 0.224 122 S C 1.638 176.231 174.600 -0.012 0.000 1.029 122 S CA 1.245 59.442 58.200 -0.006 0.000 0.978 122 S CB -0.589 62.612 63.200 0.003 0.000 0.833 122 S HN 0.823 nan 8.310 nan 0.000 0.466 123 E N 1.439 121.626 120.200 -0.022 0.000 2.204 123 E HA -0.129 4.221 4.350 0.000 0.000 0.195 123 E C 2.062 178.645 176.600 -0.029 0.000 0.990 123 E CA 0.721 57.107 56.400 -0.022 0.000 0.821 123 E CB -0.100 29.585 29.700 -0.026 0.000 0.750 123 E HN 0.520 nan 8.360 nan 0.000 0.477 124 Q N 0.236 120.010 119.800 -0.044 0.000 2.008 124 Q HA -0.071 4.269 4.340 0.000 0.000 0.196 124 Q C 2.135 178.110 176.000 -0.041 0.000 0.973 124 Q CA 0.740 56.510 55.803 -0.055 0.000 0.826 124 Q CB -0.025 28.660 28.738 -0.090 0.000 0.894 124 Q HN 0.273 nan 8.270 nan 0.000 0.439 125 L N 0.417 121.619 121.223 -0.034 0.000 2.051 125 L HA -0.274 4.066 4.340 0.000 0.000 0.214 125 L C 2.481 179.359 176.870 0.013 0.000 1.076 125 L CA 1.769 56.611 54.840 0.003 0.000 0.758 125 L CB -0.789 41.295 42.059 0.041 0.000 0.890 125 L HN 0.303 nan 8.230 nan 0.000 0.433 126 T N -1.748 112.809 114.554 0.006 0.000 2.759 126 T HA -0.229 4.121 4.350 0.000 0.000 0.269 126 T C 2.119 176.821 174.700 0.002 0.000 1.042 126 T CA 1.742 63.846 62.100 0.007 0.000 1.140 126 T CB -0.209 68.660 68.868 0.002 0.000 0.864 126 T HN 0.307 nan 8.240 nan 0.000 0.455 127 S N -0.345 115.351 115.700 -0.006 0.000 2.436 127 S HA 0.239 4.709 4.470 0.000 0.000 0.228 127 S C 1.331 175.929 174.600 -0.005 0.000 1.014 127 S CA 1.006 59.201 58.200 -0.008 0.000 0.950 127 S CB -0.383 62.806 63.200 -0.018 0.000 0.784 127 S HN 0.840 nan 8.310 nan 0.000 0.504 128 G N -0.429 108.370 108.800 -0.001 0.000 2.580 128 G HA2 0.249 4.209 3.960 0.000 0.000 0.204 128 G HA3 0.249 4.209 3.960 0.000 0.000 0.204 128 G C 0.049 174.948 174.900 -0.001 0.000 1.107 128 G CA -0.284 44.820 45.100 0.007 0.000 0.881 128 G HN 1.042 nan 8.290 nan 0.000 0.497 129 G N -1.419 107.372 108.800 -0.016 0.000 2.579 129 G HA2 0.950 4.910 3.960 0.000 0.000 0.292 129 G HA3 0.950 4.910 3.960 0.000 0.000 0.292 129 G C -0.742 174.099 174.900 -0.098 0.000 1.484 129 G CA 0.525 45.601 45.100 -0.041 0.000 0.813 129 G HN 1.935 nan 8.290 nan 0.000 0.515 130 A N 0.247 122.970 122.820 -0.162 0.000 2.374 130 A HA 0.868 5.188 4.320 0.000 0.000 0.305 130 A C -0.362 177.021 177.584 -0.334 0.000 1.053 130 A CA -0.550 51.279 52.037 -0.346 0.000 0.726 130 A CB 1.849 20.439 19.000 -0.682 0.000 1.229 130 A HN 1.163 nan 8.150 nan 0.000 0.431 131 S N 1.033 116.541 115.700 -0.321 0.000 2.596 131 S HA 0.488 4.958 4.470 0.000 0.000 0.318 131 S C -0.539 173.890 174.600 -0.285 0.000 1.097 131 S CA -0.435 57.601 58.200 -0.272 0.000 1.080 131 S CB 1.358 64.447 63.200 -0.185 0.000 0.991 131 S HN 0.662 nan 8.310 nan 0.000 0.471 132 V N 4.397 124.126 119.914 -0.308 0.000 2.334 132 V HA 0.327 4.447 4.120 0.000 0.000 0.267 132 V C 0.040 176.111 176.094 -0.038 0.000 1.040 132 V CA -0.634 61.561 62.300 -0.176 0.000 0.866 132 V CB 0.755 32.499 31.823 -0.131 0.000 1.019 132 V HN 0.636 nan 8.190 nan 0.000 0.468 133 V N 4.295 124.222 119.914 0.021 0.000 2.509 133 V HA 0.391 4.511 4.120 0.000 0.000 0.284 133 V C 0.166 176.348 176.094 0.147 0.000 1.047 133 V CA -0.318 62.011 62.300 0.049 0.000 0.952 133 V CB 1.595 33.323 31.823 -0.159 0.000 0.988 133 V HN 0.990 nan 8.190 nan 0.000 0.469 134 c N 6.403 125.124 118.600 0.202 0.000 2.498 134 c HA 0.771 5.341 4.570 0.000 0.000 0.316 134 c C -1.100 173.103 174.090 0.188 0.000 1.209 134 c CA -0.616 55.788 56.329 0.125 0.000 1.518 134 c CB 0.627 43.189 42.510 0.087 0.000 2.147 134 c HN 0.667 nan 8.230 nan 0.000 0.483 135 F N 6.080 126.147 119.950 0.196 0.000 2.467 135 F HA 0.614 5.141 4.527 0.000 0.000 0.336 135 F C -0.161 175.708 175.800 0.116 0.000 1.123 135 F CA -1.375 56.724 58.000 0.165 0.000 0.964 135 F CB 1.590 40.723 39.000 0.222 0.000 1.136 135 F HN 0.238 nan 8.300 nan 0.000 0.447 136 L N 4.274 125.695 121.223 0.330 0.000 2.295 136 L HA 0.395 4.735 4.340 0.000 0.000 0.281 136 L C -0.466 176.660 176.870 0.426 0.000 1.018 136 L CA -0.181 54.812 54.840 0.254 0.000 0.841 136 L CB 0.718 42.839 42.059 0.103 0.000 1.218 136 L HN 0.628 nan 8.230 nan 0.000 0.424 137 N N 3.775 122.674 118.700 0.332 0.000 2.314 137 N HA 0.345 5.085 4.740 0.000 0.000 0.304 137 N C -0.171 175.466 175.510 0.213 0.000 1.073 137 N CA -0.750 52.442 53.050 0.237 0.000 0.822 137 N CB 1.335 39.902 38.487 0.132 0.000 1.280 137 N HN 0.446 nan 8.380 nan 0.000 0.489 138 N N 1.175 119.913 118.700 0.065 0.000 2.725 138 N HA -0.185 4.555 4.740 0.000 0.000 0.251 138 N C -1.124 174.451 175.510 0.108 0.000 1.031 138 N CA 0.775 53.837 53.050 0.019 0.000 0.720 138 N CB -1.152 37.355 38.487 0.034 0.000 0.930 138 N HN 0.389 nan 8.380 nan 0.000 0.543 139 F N -0.897 119.115 119.950 0.104 0.000 2.457 139 F HA 0.799 5.326 4.527 0.000 0.000 0.330 139 F C -0.198 175.793 175.800 0.318 0.000 1.069 139 F CA -1.194 56.844 58.000 0.063 0.000 1.009 139 F CB 0.933 39.819 39.000 -0.190 0.000 1.276 139 F HN 0.031 nan 8.300 nan 0.000 0.492 140 Y N 1.475 122.047 120.300 0.453 0.000 2.409 140 Y HA 0.348 4.898 4.550 0.000 0.000 0.321 140 Y C -2.912 173.264 175.900 0.459 0.000 1.209 140 Y CA -2.106 56.250 58.100 0.427 0.000 1.086 140 Y CB 1.893 40.514 38.460 0.267 0.000 1.320 140 Y HN 0.546 nan 8.280 nan 0.000 0.440 141 P HA 0.035 nan 4.420 nan 0.000 0.272 141 P C -0.233 176.966 177.300 -0.168 0.000 1.254 141 P CA 0.043 62.669 63.100 -0.790 0.000 0.795 141 P CB 0.906 32.251 31.700 -0.592 0.000 1.022 142 K N -0.500 119.607 120.400 -0.487 0.000 2.365 142 K HA -0.013 4.307 4.320 0.000 0.000 0.199 142 K C -0.027 176.624 176.600 0.085 0.000 1.045 142 K CA 0.647 56.734 56.287 -0.333 0.000 0.962 142 K CB -0.387 31.424 32.500 -1.149 0.000 0.759 142 K HN 0.289 nan 8.250 nan 0.000 0.469 143 D N 1.884 122.245 120.400 -0.066 0.000 2.417 143 D HA 0.165 4.805 4.640 0.000 0.000 0.250 143 D C -0.214 176.092 176.300 0.011 0.000 1.166 143 D CA 0.567 54.534 54.000 -0.055 0.000 0.881 143 D CB 1.081 41.795 40.800 -0.143 0.000 1.164 143 D HN 0.274 nan 8.370 nan 0.000 0.467 144 I N 1.504 122.104 120.570 0.050 0.000 2.771 144 I HA 0.127 4.297 4.170 0.000 0.000 0.291 144 I C -1.837 174.321 176.117 0.069 0.000 1.527 144 I CA -0.670 60.637 61.300 0.012 0.000 1.024 144 I CB 1.992 39.879 38.000 -0.188 0.000 1.388 144 I HN 0.158 nan 8.210 nan 0.000 0.447 145 N N 4.932 123.643 118.700 0.019 0.000 2.272 145 N HA 0.625 5.365 4.740 0.000 0.000 0.305 145 N C -1.689 173.819 175.510 -0.004 0.000 1.103 145 N CA -0.375 52.703 53.050 0.047 0.000 0.791 145 N CB 3.158 41.663 38.487 0.030 0.000 1.356 145 N HN 0.326 nan 8.380 nan 0.000 0.486 146 V N 1.433 121.354 119.914 0.011 0.000 2.577 146 V HA 0.412 4.532 4.120 0.000 0.000 0.303 146 V C -0.846 175.203 176.094 -0.074 0.000 1.042 146 V CA -0.670 61.584 62.300 -0.076 0.000 0.872 146 V CB 1.699 33.462 31.823 -0.099 0.000 0.998 146 V HN 0.585 nan 8.190 nan 0.000 0.423 147 K N 5.641 125.951 120.400 -0.150 0.000 2.221 147 K HA 0.478 4.798 4.320 0.000 0.000 0.258 147 K C -1.747 174.723 176.600 -0.216 0.000 0.944 147 K CA -0.656 55.576 56.287 -0.092 0.000 0.823 147 K CB 1.375 33.849 32.500 -0.044 0.000 1.113 147 K HN 0.723 nan 8.250 nan 0.000 0.431 148 W N 3.693 125.005 121.300 0.020 0.000 2.376 148 W HA 0.370 5.030 4.660 0.000 0.000 0.312 148 W C -0.341 176.181 176.519 0.005 0.000 1.060 148 W CA -0.588 56.773 57.345 0.026 0.000 1.221 148 W CB 1.443 30.928 29.460 0.041 0.000 1.281 148 W HN 0.290 nan 8.180 nan 0.000 0.456 149 K N 4.477 124.998 120.400 0.202 0.000 2.413 149 K HA 0.536 4.856 4.320 0.000 0.000 0.257 149 K C -0.760 175.871 176.600 0.050 0.000 0.946 149 K CA -0.670 55.669 56.287 0.087 0.000 0.823 149 K CB 1.732 34.241 32.500 0.014 0.000 1.109 149 K HN 0.359 nan 8.250 nan 0.000 0.427 150 I N 3.151 123.688 120.570 -0.055 0.000 2.339 150 I HA 0.103 4.273 4.170 0.000 0.000 0.290 150 I C -0.443 175.530 176.117 -0.240 0.000 0.994 150 I CA -0.476 60.660 61.300 -0.273 0.000 1.191 150 I CB 1.394 39.126 38.000 -0.447 0.000 1.343 150 I HN 0.674 nan 8.210 nan 0.000 0.458 151 D N 5.742 125.993 120.400 -0.249 0.000 2.697 151 D HA -0.190 4.450 4.640 0.000 0.000 0.238 151 D C 1.177 177.428 176.300 -0.083 0.000 1.152 151 D CA 1.488 55.406 54.000 -0.137 0.000 0.666 151 D CB -0.827 39.938 40.800 -0.058 0.000 1.037 151 D HN 1.144 nan 8.370 nan 0.000 0.423 152 G N -1.077 107.677 108.800 -0.076 0.000 2.220 152 G HA2 -0.348 3.612 3.960 0.000 0.000 0.269 152 G HA3 -0.348 3.612 3.960 0.000 0.000 0.269 152 G C 0.436 175.317 174.900 -0.032 0.000 0.977 152 G CA 0.670 45.742 45.100 -0.046 0.000 0.634 152 G HN 0.599 nan 8.290 nan 0.000 0.539 153 S N 0.673 116.351 115.700 -0.038 0.000 2.433 153 S HA 0.466 4.936 4.470 0.000 0.000 0.310 153 S C 0.122 174.719 174.600 -0.003 0.000 1.097 153 S CA -0.508 57.680 58.200 -0.020 0.000 1.103 153 S CB 1.801 64.988 63.200 -0.021 0.000 0.992 153 S HN 0.467 nan 8.310 nan 0.000 0.469 154 E N 2.048 122.258 120.200 0.016 0.000 2.529 154 E HA -0.035 4.315 4.350 0.000 0.000 0.259 154 E C 0.052 176.685 176.600 0.055 0.000 0.966 154 E CA 0.187 56.615 56.400 0.047 0.000 0.937 154 E CB 0.431 30.156 29.700 0.041 0.000 0.923 154 E HN 0.279 nan 8.360 nan 0.000 0.468 155 R N 2.762 123.324 120.500 0.103 0.000 2.732 155 R HA 0.204 4.544 4.340 0.000 0.000 0.278 155 R C -0.144 176.221 176.300 0.109 0.000 0.976 155 R CA -0.017 56.133 56.100 0.083 0.000 0.963 155 R CB 1.138 31.484 30.300 0.078 0.000 1.150 155 R HN 0.655 nan 8.270 nan 0.000 0.478 156 Q N 0.852 120.689 119.800 0.061 0.000 2.104 156 Q HA 0.260 4.600 4.340 0.000 0.000 0.240 156 Q C -0.629 175.388 176.000 0.028 0.000 0.743 156 Q CA -0.201 55.641 55.803 0.065 0.000 0.920 156 Q CB 0.755 29.532 28.738 0.064 0.000 1.198 156 Q HN 0.542 nan 8.270 nan 0.000 0.465 157 N N 0.747 119.451 118.700 0.008 0.000 2.430 157 N HA 0.365 5.105 4.740 0.000 0.000 0.265 157 N C 0.436 175.923 175.510 -0.038 0.000 1.100 157 N CA 1.029 54.076 53.050 -0.006 0.000 0.961 157 N CB 1.180 39.667 38.487 0.001 0.000 1.075 157 N HN 0.338 nan 8.380 nan 0.000 0.478 158 G N 0.459 109.235 108.800 -0.040 0.000 2.141 158 G HA2 -0.237 3.723 3.960 0.000 0.000 0.231 158 G HA3 -0.237 3.723 3.960 0.000 0.000 0.231 158 G C -0.335 174.493 174.900 -0.121 0.000 0.984 158 G CA -0.275 44.781 45.100 -0.072 0.000 0.660 158 G HN 0.466 nan 8.290 nan 0.000 0.525 159 V N 1.842 121.698 119.914 -0.096 0.000 2.348 159 V HA 0.587 4.707 4.120 0.000 0.000 0.270 159 V C 0.584 176.666 176.094 -0.020 0.000 1.037 159 V CA -0.353 61.879 62.300 -0.114 0.000 0.872 159 V CB 1.292 33.089 31.823 -0.043 0.000 1.002 159 V HN 0.313 nan 8.190 nan 0.000 0.464 160 L N 5.795 126.998 121.223 -0.034 0.000 2.322 160 L HA 0.609 4.949 4.340 0.000 0.000 0.281 160 L C -0.056 176.799 176.870 -0.026 0.000 1.014 160 L CA -0.421 54.417 54.840 -0.003 0.000 0.815 160 L CB 1.635 43.688 42.059 -0.011 0.000 1.247 160 L HN 0.543 nan 8.230 nan 0.000 0.421 161 N N 1.197 119.853 118.700 -0.072 0.000 2.432 161 N HA 0.549 5.289 4.740 0.000 0.000 0.292 161 N C -1.040 174.166 175.510 -0.506 0.000 1.193 161 N CA -0.443 52.397 53.050 -0.350 0.000 0.878 161 N CB 2.220 40.361 38.487 -0.576 0.000 1.252 161 N HN 0.448 nan 8.380 nan 0.000 0.520 162 S N 0.130 115.378 115.700 -0.754 0.000 2.543 162 S HA 0.578 5.049 4.470 0.000 0.000 0.271 162 S C -1.907 172.442 174.600 -0.419 0.000 1.148 162 S CA -0.758 57.217 58.200 -0.376 0.000 0.914 162 S CB 0.657 63.802 63.200 -0.091 0.000 1.096 162 S HN 0.435 nan 8.310 nan 0.000 0.471 163 W N 2.831 124.206 121.300 0.125 0.000 2.761 163 W HA 0.424 5.084 4.660 0.000 0.000 0.340 163 W C 0.358 176.943 176.519 0.110 0.000 1.072 163 W CA -0.894 56.540 57.345 0.149 0.000 1.215 163 W CB 1.745 31.306 29.460 0.169 0.000 1.420 163 W HN 0.766 nan 8.180 nan 0.000 0.519 164 T N -1.469 113.265 114.554 0.302 0.000 2.881 164 T HA 0.322 4.672 4.350 0.000 0.000 0.278 164 T C -0.383 174.439 174.700 0.204 0.000 0.982 164 T CA -0.471 61.730 62.100 0.168 0.000 0.989 164 T CB 1.821 70.716 68.868 0.045 0.000 1.058 164 T HN 0.159 nan 8.240 nan 0.000 0.529 165 D N 0.028 120.490 120.400 0.105 0.000 2.411 165 D HA 0.245 4.885 4.640 0.000 0.000 0.251 165 D C 0.225 176.446 176.300 -0.132 0.000 1.201 165 D CA -0.359 53.697 54.000 0.093 0.000 0.996 165 D CB 0.546 41.382 40.800 0.059 0.000 1.101 165 D HN 0.667 nan 8.370 nan 0.000 0.504 166 Q N 0.618 120.238 119.800 -0.300 0.000 2.333 166 Q HA -0.050 4.290 4.340 0.000 0.000 0.299 166 Q C -0.885 174.889 176.000 -0.376 0.000 1.067 166 Q CA 0.235 55.572 55.803 -0.778 0.000 0.943 166 Q CB 0.531 28.951 28.738 -0.530 0.000 1.233 166 Q HN 0.382 nan 8.270 nan 0.000 0.401 167 D N 0.649 120.820 120.400 -0.380 0.000 2.277 167 D HA 0.052 4.692 4.640 0.000 0.000 0.249 167 D C 0.547 176.764 176.300 -0.138 0.000 1.134 167 D CA 0.001 53.877 54.000 -0.206 0.000 0.863 167 D CB 0.885 41.574 40.800 -0.185 0.000 1.143 167 D HN 0.535 nan 8.370 nan 0.000 0.458 168 S N 3.435 119.084 115.700 -0.085 0.000 2.603 168 S HA -0.072 4.398 4.470 0.000 0.000 0.229 168 S C 1.226 175.802 174.600 -0.041 0.000 0.972 168 S CA 0.262 58.434 58.200 -0.046 0.000 0.935 168 S CB -0.045 63.144 63.200 -0.019 0.000 0.769 168 S HN 0.403 nan 8.310 nan 0.000 0.536 169 K N 1.818 122.184 120.400 -0.057 0.000 2.168 169 K HA 0.082 4.402 4.320 0.000 0.000 0.201 169 K C 0.760 177.328 176.600 -0.052 0.000 1.049 169 K CA 1.268 57.528 56.287 -0.045 0.000 0.974 169 K CB -0.227 32.246 32.500 -0.045 0.000 0.792 169 K HN 0.668 nan 8.250 nan 0.000 0.463 170 D N -1.193 119.164 120.400 -0.073 0.000 2.556 170 D HA 0.089 4.729 4.640 0.000 0.000 0.237 170 D C -0.384 175.849 176.300 -0.112 0.000 1.296 170 D CA -0.088 53.867 54.000 -0.077 0.000 0.807 170 D CB 0.389 41.154 40.800 -0.060 0.000 1.084 170 D HN -0.098 nan 8.370 nan 0.000 0.510 171 S N -0.693 114.924 115.700 -0.139 0.000 3.382 171 S HA -0.179 4.291 4.470 0.000 0.000 0.293 171 S C 0.661 175.132 174.600 -0.215 0.000 1.262 171 S CA 1.229 59.316 58.200 -0.188 0.000 0.969 171 S CB -2.637 60.449 63.200 -0.190 0.000 1.136 171 S HN 0.864 nan 8.310 nan 0.000 0.635 172 T N -1.413 113.027 114.554 -0.190 0.000 2.910 172 T HA 0.765 5.115 4.350 0.000 0.000 0.279 172 T C -0.290 174.207 174.700 -0.338 0.000 0.989 172 T CA -0.629 61.420 62.100 -0.086 0.000 0.968 172 T CB 0.957 69.797 68.868 -0.046 0.000 1.135 172 T HN 0.153 nan 8.240 nan 0.000 0.562 173 Y N -0.887 119.230 120.300 -0.305 0.000 2.587 173 Y HA 0.711 5.261 4.550 0.000 0.000 0.337 173 Y C 0.498 175.865 175.900 -0.887 0.000 1.065 173 Y CA -0.894 56.912 58.100 -0.489 0.000 1.126 173 Y CB 2.533 40.718 38.460 -0.460 0.000 1.279 173 Y HN 0.810 nan 8.280 nan 0.000 0.489 174 S N 1.938 117.436 115.700 -0.336 0.000 2.618 174 S HA 0.732 5.202 4.470 0.000 0.000 0.277 174 S C -1.484 173.247 174.600 0.218 0.000 1.138 174 S CA -0.902 57.239 58.200 -0.099 0.000 0.844 174 S CB 2.177 65.343 63.200 -0.056 0.000 1.127 174 S HN 0.625 nan 8.310 nan 0.000 0.474 175 M N 2.389 122.203 119.600 0.356 0.000 2.465 175 M HA 0.507 4.987 4.480 0.000 0.000 0.284 175 M C -1.825 174.536 176.300 0.102 0.000 1.212 175 M CA -0.391 55.008 55.300 0.164 0.000 0.910 175 M CB 2.058 34.798 32.600 0.234 0.000 1.725 175 M HN 0.774 nan 8.290 nan 0.000 0.477 176 S N 2.166 117.855 115.700 -0.017 0.000 2.532 176 S HA 0.682 5.152 4.470 0.000 0.000 0.299 176 S C -1.129 173.495 174.600 0.040 0.000 1.105 176 S CA -0.572 57.727 58.200 0.167 0.000 1.018 176 S CB 1.936 65.299 63.200 0.271 0.000 1.021 176 S HN 0.679 nan 8.310 nan 0.000 0.483 177 S N 2.225 118.024 115.700 0.166 0.000 2.478 177 S HA 0.709 5.179 4.470 0.000 0.000 0.312 177 S C -0.924 173.861 174.600 0.308 0.000 1.094 177 S CA -0.356 57.979 58.200 0.226 0.000 1.081 177 S CB 1.050 64.478 63.200 0.379 0.000 1.007 177 S HN 0.819 nan 8.310 nan 0.000 0.475 178 T N 5.284 119.899 114.554 0.102 0.000 2.847 178 T HA 0.388 4.738 4.350 0.000 0.000 0.291 178 T C -1.072 173.458 174.700 -0.282 0.000 0.998 178 T CA -0.406 61.656 62.100 -0.064 0.000 0.967 178 T CB 1.006 69.846 68.868 -0.047 0.000 0.954 178 T HN 0.533 nan 8.240 nan 0.000 0.441 179 L N 4.454 125.323 121.223 -0.590 0.000 2.259 179 L HA 0.548 4.888 4.340 0.000 0.000 0.288 179 L C -0.187 176.447 176.870 -0.394 0.000 1.051 179 L CA 0.237 54.681 54.840 -0.660 0.000 0.824 179 L CB 0.503 41.863 42.059 -1.165 0.000 1.206 179 L HN 0.530 nan 8.230 nan 0.000 0.429 180 T N 6.848 121.251 114.554 -0.253 0.000 2.795 180 T HA 0.764 5.114 4.350 0.000 0.000 0.282 180 T C -0.689 173.938 174.700 -0.121 0.000 0.980 180 T CA -0.245 61.748 62.100 -0.177 0.000 1.012 180 T CB 0.819 69.612 68.868 -0.124 0.000 0.936 180 T HN 0.506 nan 8.240 nan 0.000 0.457 181 L N 0.614 121.780 121.223 -0.095 0.000 2.506 181 L HA 0.654 4.994 4.340 0.000 0.000 0.257 181 L C 0.503 177.378 176.870 0.007 0.000 0.964 181 L CA -1.408 53.422 54.840 -0.016 0.000 0.836 181 L CB 0.881 42.968 42.059 0.047 0.000 1.384 181 L HN 0.592 nan 8.230 nan 0.000 0.410 182 T N -2.704 111.873 114.554 0.037 0.000 2.791 182 T HA 0.062 4.412 4.350 0.000 0.000 0.323 182 T C 0.965 175.721 174.700 0.093 0.000 1.082 182 T CA 0.239 62.367 62.100 0.046 0.000 1.084 182 T CB 0.740 69.636 68.868 0.048 0.000 0.992 182 T HN 0.897 nan 8.240 nan 0.000 0.547 183 K N 0.754 121.205 120.400 0.084 0.000 2.074 183 K HA -0.209 4.111 4.320 0.000 0.000 0.209 183 K C 1.443 178.144 176.600 0.169 0.000 1.048 183 K CA 2.141 58.510 56.287 0.138 0.000 0.926 183 K CB -0.374 32.182 32.500 0.093 0.000 0.713 183 K HN 0.697 nan 8.250 nan 0.000 0.444 184 D N 0.409 120.875 120.400 0.110 0.000 2.119 184 D HA -0.214 4.426 4.640 0.000 0.000 0.199 184 D C 1.723 178.095 176.300 0.121 0.000 0.987 184 D CA 1.635 55.687 54.000 0.087 0.000 0.858 184 D CB -0.451 40.384 40.800 0.058 0.000 1.008 184 D HN 0.256 nan 8.370 nan 0.000 0.450 185 E N -0.639 119.644 120.200 0.138 0.000 2.197 185 E HA -0.297 4.053 4.350 0.000 0.000 0.205 185 E C 1.902 178.700 176.600 0.330 0.000 1.029 185 E CA 1.228 57.748 56.400 0.200 0.000 0.828 185 E CB -0.458 29.346 29.700 0.174 0.000 0.737 185 E HN 0.480 nan 8.360 nan 0.000 0.464 186 Y N 0.759 121.165 120.300 0.178 0.000 2.439 186 Y HA -0.055 4.495 4.550 0.000 0.000 0.292 186 Y C 1.672 177.718 175.900 0.243 0.000 1.130 186 Y CA 1.443 59.686 58.100 0.239 0.000 1.254 186 Y CB 0.107 38.624 38.460 0.095 0.000 1.000 186 Y HN 0.041 nan 8.280 nan 0.000 0.554 187 E N 1.073 121.279 120.200 0.010 0.000 2.016 187 E HA -0.160 4.190 4.350 0.000 0.000 0.190 187 E C 1.448 177.973 176.600 -0.126 0.000 0.985 187 E CA 1.339 57.678 56.400 -0.103 0.000 0.802 187 E CB -0.586 29.099 29.700 -0.026 0.000 0.762 187 E HN 0.606 nan 8.360 nan 0.000 0.448 188 R N 1.486 121.908 120.500 -0.130 0.000 3.457 188 R HA 0.075 4.415 4.340 0.000 0.000 0.218 188 R C -0.013 175.914 176.300 -0.621 0.000 1.833 188 R CA 0.425 56.345 56.100 -0.300 0.000 1.554 188 R CB -0.558 29.561 30.300 -0.302 0.000 1.143 188 R HN 0.146 nan 8.270 nan 0.000 0.557 189 H N -0.641 118.355 119.070 -0.124 0.000 3.064 189 H HA 0.107 4.663 4.556 0.000 0.000 0.352 189 H C -0.521 174.661 175.328 -0.243 0.000 1.260 189 H CA -0.894 55.031 56.048 -0.206 0.000 1.160 189 H CB 1.988 31.587 29.762 -0.273 0.000 1.879 189 H HN 0.073 nan 8.280 nan 0.000 0.544 190 N N 0.007 118.613 118.700 -0.156 0.000 2.612 190 N HA -0.029 4.711 4.740 0.000 0.000 0.224 190 N C -0.156 175.205 175.510 -0.249 0.000 1.051 190 N CA 0.319 53.273 53.050 -0.159 0.000 0.889 190 N CB 0.841 39.262 38.487 -0.109 0.000 1.449 190 N HN 0.283 nan 8.380 nan 0.000 0.442 191 S N -0.354 115.153 115.700 -0.322 0.000 2.480 191 S HA 0.408 4.878 4.470 0.000 0.000 0.286 191 S C -1.612 172.676 174.600 -0.520 0.000 1.180 191 S CA -0.394 57.610 58.200 -0.326 0.000 1.075 191 S CB -0.008 63.078 63.200 -0.190 0.000 0.996 191 S HN 0.258 nan 8.310 nan 0.000 0.487 192 Y N 2.408 122.523 120.300 -0.308 0.000 2.326 192 Y HA 0.379 4.929 4.550 0.000 0.000 0.329 192 Y C 0.446 176.361 175.900 0.025 0.000 0.973 192 Y CA -0.648 57.385 58.100 -0.113 0.000 1.162 192 Y CB 2.145 40.507 38.460 -0.163 0.000 1.147 192 Y HN 0.471 nan 8.280 nan 0.000 0.456 193 T N 2.513 117.196 114.554 0.215 0.000 2.863 193 T HA 0.384 4.734 4.350 0.000 0.000 0.285 193 T C -1.256 173.351 174.700 -0.156 0.000 1.009 193 T CA -0.567 61.566 62.100 0.054 0.000 0.989 193 T CB 1.337 70.196 68.868 -0.016 0.000 1.004 193 T HN 0.689 nan 8.240 nan 0.000 0.455 194 c N 3.782 122.167 118.600 -0.358 0.000 2.340 194 c HA 0.595 5.165 4.570 0.000 0.000 0.323 194 c C -0.571 173.280 174.090 -0.398 0.000 1.260 194 c CA -0.450 55.440 56.329 -0.732 0.000 1.464 194 c CB -0.401 41.643 42.510 -0.777 0.000 2.156 194 c HN 0.917 nan 8.230 nan 0.000 0.476 195 E N 3.605 123.583 120.200 -0.371 0.000 2.222 195 E HA 0.645 4.995 4.350 0.000 0.000 0.267 195 E C -0.859 175.627 176.600 -0.191 0.000 0.884 195 E CA -0.468 55.803 56.400 -0.214 0.000 0.764 195 E CB 2.082 31.694 29.700 -0.147 0.000 1.169 195 E HN 0.780 nan 8.360 nan 0.000 0.413 196 A N 2.214 124.950 122.820 -0.140 0.000 2.319 196 A HA 0.500 4.820 4.320 0.000 0.000 0.310 196 A C -0.455 177.083 177.584 -0.078 0.000 1.152 196 A CA -0.692 51.270 52.037 -0.125 0.000 0.783 196 A CB 0.941 19.853 19.000 -0.147 0.000 1.184 196 A HN 0.484 nan 8.150 nan 0.000 0.474 197 T N 3.067 117.586 114.554 -0.058 0.000 2.749 197 T HA 0.552 4.902 4.350 0.000 0.000 0.287 197 T C -0.474 174.235 174.700 0.015 0.000 0.970 197 T CA -0.081 62.005 62.100 -0.023 0.000 0.980 197 T CB 0.367 69.218 68.868 -0.028 0.000 0.924 197 T HN 0.706 nan 8.240 nan 0.000 0.456 198 H N 1.707 120.720 119.070 -0.095 0.000 2.996 198 H HA 0.279 4.835 4.556 0.000 0.000 0.368 198 H C 0.713 176.011 175.328 -0.050 0.000 1.185 198 H CA -0.710 55.280 56.048 -0.096 0.000 1.160 198 H CB 1.993 31.675 29.762 -0.133 0.000 1.820 198 H HN 0.641 nan 8.280 nan 0.000 0.547 199 K N 1.267 121.386 120.400 -0.468 0.000 2.228 199 K HA -0.142 4.178 4.320 0.000 0.000 0.205 199 K C 1.039 177.617 176.600 -0.037 0.000 1.045 199 K CA 2.230 58.363 56.287 -0.257 0.000 0.931 199 K CB -0.019 32.266 32.500 -0.359 0.000 0.727 199 K HN 0.616 nan 8.250 nan 0.000 0.458 200 T N -2.170 112.488 114.554 0.173 0.000 3.113 200 T HA 0.011 4.361 4.350 0.000 0.000 0.263 200 T C 0.679 175.444 174.700 0.108 0.000 1.143 200 T CA 0.278 62.492 62.100 0.190 0.000 1.090 200 T CB 0.103 69.139 68.868 0.280 0.000 0.922 200 T HN 0.110 nan 8.240 nan 0.000 0.521 201 S N 0.430 116.178 115.700 0.081 0.000 2.566 201 S HA 0.420 4.890 4.470 0.000 0.000 0.273 201 S C 0.985 175.597 174.600 0.019 0.000 1.157 201 S CA -0.069 58.158 58.200 0.044 0.000 0.938 201 S CB 1.598 64.823 63.200 0.042 0.000 1.087 201 S HN 0.344 nan 8.310 nan 0.000 0.474 202 T N 1.258 115.818 114.554 0.010 0.000 2.915 202 T HA 0.116 4.466 4.350 0.000 0.000 0.269 202 T C 0.664 175.363 174.700 -0.003 0.000 1.071 202 T CA 0.780 62.880 62.100 -0.000 0.000 1.132 202 T CB -0.288 68.579 68.868 -0.001 0.000 0.878 202 T HN 0.468 nan 8.240 nan 0.000 0.479 203 S N 3.573 119.273 115.700 -0.000 0.000 2.489 203 S HA 0.546 5.016 4.470 0.000 0.000 0.291 203 S C -2.565 172.030 174.600 -0.009 0.000 1.151 203 S CA -1.358 56.839 58.200 -0.006 0.000 1.082 203 S CB 1.470 64.667 63.200 -0.005 0.000 1.019 203 S HN 0.369 nan 8.310 nan 0.000 0.492 204 P HA 0.293 nan 4.420 nan 0.000 0.275 204 P C -0.871 176.408 177.300 -0.035 0.000 1.228 204 P CA -0.352 62.730 63.100 -0.029 0.000 0.786 204 P CB 0.592 32.268 31.700 -0.040 0.000 0.927 205 I N 2.788 123.332 120.570 -0.045 0.000 2.325 205 I HA 0.185 4.355 4.170 0.000 0.000 0.291 205 I C 0.741 176.815 176.117 -0.072 0.000 1.019 205 I CA -0.674 60.597 61.300 -0.049 0.000 1.302 205 I CB 1.320 39.292 38.000 -0.046 0.000 1.401 205 I HN 0.170 nan 8.210 nan 0.000 0.485 206 V N 4.713 124.587 119.914 -0.066 0.000 2.864 206 V HA 0.695 4.815 4.120 0.000 0.000 0.314 206 V C -0.730 175.320 176.094 -0.074 0.000 1.073 206 V CA -0.666 61.583 62.300 -0.086 0.000 0.956 206 V CB 2.223 34.000 31.823 -0.076 0.000 1.023 206 V HN 0.565 nan 8.190 nan 0.000 0.435 207 K N 2.401 122.747 120.400 -0.090 0.000 2.513 207 K HA 0.730 5.051 4.320 0.000 0.000 0.251 207 K C -1.133 175.452 176.600 -0.024 0.000 0.939 207 K CA -0.327 55.923 56.287 -0.061 0.000 0.793 207 K CB 2.282 34.730 32.500 -0.087 0.000 1.241 207 K HN 0.951 nan 8.250 nan 0.000 0.431 208 S N 1.325 117.046 115.700 0.035 0.000 2.697 208 S HA 0.806 5.276 4.470 0.000 0.000 0.289 208 S C -1.324 173.406 174.600 0.216 0.000 1.149 208 S CA -0.842 57.419 58.200 0.101 0.000 0.850 208 S CB 1.460 64.677 63.200 0.028 0.000 1.151 208 S HN 0.543 nan 8.310 nan 0.000 0.491 209 F N -0.201 119.807 119.950 0.097 0.000 2.672 209 F HA 0.639 5.166 4.527 0.000 0.000 0.311 209 F C -1.957 173.944 175.800 0.169 0.000 1.113 209 F CA -0.847 57.214 58.000 0.102 0.000 0.996 209 F CB 0.976 40.027 39.000 0.085 0.000 1.286 209 F HN 0.390 nan 8.300 nan 0.000 0.441 210 N N 3.536 122.237 118.700 0.002 0.000 2.372 210 N HA 0.417 5.157 4.740 0.000 0.000 0.291 210 N C -0.662 174.929 175.510 0.134 0.000 1.024 210 N CA -0.859 52.142 53.050 -0.082 0.000 0.873 210 N CB 2.382 40.859 38.487 -0.017 0.000 1.206 210 N HN 0.913 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.570 120.500 0.116 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.258 56.100 0.263 0.000 0.921 211 R CB 0.000 30.421 30.300 0.201 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535