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 2mcg_1_2 DATA FIRST_RESID 2 DATA SEQUENCE SALTQPPSAS GSLGQSVTIS cTGTSSDVGG YNYVSWYQQH AGKAPKVIIY DATA SEQUENCE EVNKRPSGVP DRFSGSKSGN TASLTVSGLQ AEDEADYYcS SYEGSDNFVF DATA SEQUENCE GTGTKVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGSTVEKTVA PTECS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.624 174.600 0.040 0.000 1.055 2 S CA 0.000 58.218 58.200 0.031 0.000 1.107 2 S CB 0.000 63.215 63.200 0.025 0.000 0.593 3 A N 1.831 124.682 122.820 0.052 0.000 2.613 3 A HA 0.337 4.657 4.320 -0.000 0.000 0.230 3 A C 0.417 178.033 177.584 0.053 0.000 1.051 3 A CA 0.395 52.474 52.037 0.069 0.000 0.754 3 A CB -0.042 19.009 19.000 0.085 0.000 0.979 3 A HN 0.598 nan 8.150 nan 0.000 0.510 4 L N 1.150 122.398 121.223 0.043 0.000 2.482 4 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 4 L C 1.454 178.347 176.870 0.038 0.000 1.228 4 L CA 1.264 56.116 54.840 0.020 0.000 0.827 4 L CB 0.241 42.283 42.059 -0.028 0.000 1.099 4 L HN 0.864 nan 8.230 nan 0.000 0.494 5 T N 0.920 115.498 114.554 0.040 0.000 2.823 5 T HA 0.648 4.998 4.350 -0.000 0.000 0.279 5 T C -0.474 174.267 174.700 0.068 0.000 0.998 5 T CA -0.612 61.521 62.100 0.055 0.000 0.994 5 T CB 1.319 70.216 68.868 0.049 0.000 0.960 5 T HN 0.597 nan 8.240 nan 0.000 0.448 6 Q N 2.322 122.171 119.800 0.081 0.000 2.484 6 Q HA 0.649 4.989 4.340 -0.000 0.000 0.285 6 Q C -2.778 173.272 176.000 0.084 0.000 1.097 6 Q CA -2.398 53.466 55.803 0.101 0.000 0.802 6 Q CB 2.389 31.199 28.738 0.119 0.000 1.444 6 Q HN 0.532 nan 8.270 nan 0.000 0.429 7 P HA 0.296 nan 4.420 nan 0.000 0.293 7 P C -2.561 174.775 177.300 0.059 0.000 1.300 7 P CA -1.666 61.473 63.100 0.064 0.000 0.792 7 P CB 1.044 32.779 31.700 0.058 0.000 0.925 8 P HA 0.151 nan 4.420 nan 0.000 0.249 8 P C -0.440 176.888 177.300 0.047 0.000 1.593 8 P CA 0.438 63.567 63.100 0.049 0.000 0.896 8 P CB 0.013 31.741 31.700 0.047 0.000 1.581 9 S N -0.995 114.734 115.700 0.048 0.000 2.744 9 S HA 0.578 5.048 4.470 -0.000 0.000 0.284 9 S C -2.016 172.607 174.600 0.039 0.000 0.979 9 S CA -0.094 58.134 58.200 0.047 0.000 0.870 9 S CB -0.113 63.112 63.200 0.042 0.000 1.094 9 S HN 0.052 nan 8.310 nan 0.000 0.458 10 A N 2.674 125.517 122.820 0.039 0.000 2.392 10 A HA 0.559 4.879 4.320 -0.000 0.000 0.289 10 A C -0.302 177.296 177.584 0.022 0.000 1.309 10 A CA -0.135 51.914 52.037 0.019 0.000 0.920 10 A CB -0.012 18.987 19.000 -0.001 0.000 1.395 10 A HN 1.375 nan 8.150 nan 0.000 0.511 11 S N 0.352 116.066 115.700 0.025 0.000 2.576 11 S HA 0.745 5.215 4.470 -0.000 0.000 0.276 11 S C 0.652 175.258 174.600 0.010 0.000 1.339 11 S CA 0.222 58.439 58.200 0.029 0.000 1.039 11 S CB 1.528 64.746 63.200 0.029 0.000 0.902 11 S HN 1.782 nan 8.310 nan 0.000 0.516 12 G N 0.352 109.161 108.800 0.015 0.000 2.645 12 G HA2 0.627 4.587 3.960 -0.000 0.000 0.292 12 G HA3 0.627 4.587 3.960 -0.000 0.000 0.292 12 G C -1.638 173.269 174.900 0.012 0.000 1.415 12 G CA -0.835 44.263 45.100 -0.003 0.000 0.785 12 G HN 0.725 nan 8.290 nan 0.000 0.483 13 S N -0.268 115.433 115.700 0.002 0.000 2.547 13 S HA 0.545 5.015 4.470 -0.000 0.000 0.281 13 S C -0.604 173.997 174.600 0.003 0.000 1.118 13 S CA -0.766 57.442 58.200 0.014 0.000 0.947 13 S CB 1.680 64.888 63.200 0.014 0.000 1.053 13 S HN 0.670 nan 8.310 nan 0.000 0.482 14 L N 2.191 123.419 121.223 0.008 0.000 3.155 14 L HA 0.069 4.409 4.340 -0.000 0.000 0.368 14 L C 1.379 178.239 176.870 -0.016 0.000 1.206 14 L CA 1.751 56.589 54.840 -0.004 0.000 0.807 14 L CB -1.613 40.449 42.059 0.004 0.000 1.097 14 L HN 1.206 nan 8.230 nan 0.000 0.623 15 G N 3.484 112.266 108.800 -0.031 0.000 2.415 15 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.189 15 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.189 15 G C 0.316 175.191 174.900 -0.041 0.000 0.317 15 G CA 0.725 45.801 45.100 -0.041 0.000 0.991 15 G HN 0.866 nan 8.290 nan 0.000 0.415 16 Q N -0.102 119.666 119.800 -0.055 0.000 1.392 16 Q HA 0.160 4.500 4.340 -0.000 0.000 0.141 16 Q C 0.719 176.678 176.000 -0.070 0.000 0.677 16 Q CA 0.320 56.092 55.803 -0.052 0.000 0.649 16 Q CB 0.033 28.749 28.738 -0.037 0.000 1.133 16 Q HN 1.810 nan 8.270 nan 0.000 0.340 17 S N -0.841 114.802 115.700 -0.095 0.000 3.465 17 S HA -0.094 4.376 4.470 -0.000 0.000 0.849 17 S C -0.542 173.992 174.600 -0.111 0.000 1.200 17 S CA 0.479 58.607 58.200 -0.120 0.000 0.947 17 S CB -0.429 62.709 63.200 -0.103 0.000 0.609 17 S HN 0.330 nan 8.310 nan 0.000 0.300 18 V N 1.551 121.381 119.914 -0.141 0.000 3.264 18 V HA 0.807 4.926 4.120 -0.000 0.000 0.294 18 V C -1.057 174.935 176.094 -0.171 0.000 1.429 18 V CA -0.159 62.060 62.300 -0.135 0.000 1.053 18 V CB 2.766 34.517 31.823 -0.122 0.000 1.128 18 V HN 1.432 nan 8.190 nan 0.000 0.452 19 T N 4.121 118.588 114.554 -0.146 0.000 3.237 19 T HA 0.596 4.946 4.350 -0.000 0.000 0.319 19 T C -1.101 173.528 174.700 -0.119 0.000 1.037 19 T CA -0.189 61.816 62.100 -0.159 0.000 1.048 19 T CB 1.188 69.984 68.868 -0.122 0.000 1.081 19 T HN 0.445 nan 8.240 nan 0.000 0.455 20 I N 3.007 123.479 120.570 -0.163 0.000 2.404 20 I HA 0.513 4.683 4.170 -0.000 0.000 0.293 20 I C 0.762 176.895 176.117 0.028 0.000 0.992 20 I CA -0.574 60.678 61.300 -0.080 0.000 1.149 20 I CB 1.881 39.780 38.000 -0.169 0.000 1.315 20 I HN 0.720 nan 8.210 nan 0.000 0.446 21 S N 4.792 120.566 115.700 0.124 0.000 2.730 21 S HA 0.612 5.082 4.470 -0.000 0.000 0.284 21 S C -0.387 174.401 174.600 0.312 0.000 1.153 21 S CA -0.566 57.755 58.200 0.201 0.000 0.995 21 S CB 1.925 65.191 63.200 0.110 0.000 1.058 21 S HN 0.857 nan 8.310 nan 0.000 0.552 22 c N 2.249 120.992 118.600 0.239 0.000 3.277 22 c HA 0.482 5.052 4.570 -0.000 0.000 0.352 22 c C -0.267 173.856 174.090 0.054 0.000 0.998 22 c CA -0.343 56.052 56.329 0.110 0.000 1.303 22 c CB -0.782 41.686 42.510 -0.069 0.000 1.698 22 c HN 0.915 nan 8.230 nan 0.000 0.574 23 T N 4.152 118.740 114.554 0.057 0.000 2.853 23 T HA 0.538 4.888 4.350 -0.000 0.000 0.298 23 T C 0.838 175.554 174.700 0.027 0.000 0.978 23 T CA 1.041 63.168 62.100 0.044 0.000 1.152 23 T CB 1.169 70.064 68.868 0.046 0.000 0.914 23 T HN 1.083 nan 8.240 nan 0.000 0.539 24 G N 2.119 110.936 108.800 0.028 0.000 3.262 24 G HA2 0.776 4.736 3.960 -0.000 0.000 0.229 24 G HA3 0.776 4.736 3.960 -0.000 0.000 0.229 24 G C -0.826 174.096 174.900 0.036 0.000 1.280 24 G CA -0.630 44.487 45.100 0.028 0.000 0.951 24 G HN 0.685 nan 8.290 nan 0.000 0.589 25 T N -1.075 113.506 114.554 0.046 0.000 2.812 25 T HA 0.422 4.772 4.350 -0.000 0.000 0.294 25 T C 1.168 175.899 174.700 0.051 0.000 1.159 25 T CA -0.056 62.071 62.100 0.045 0.000 1.008 25 T CB 1.561 70.455 68.868 0.043 0.000 1.289 25 T HN 0.323 nan 8.240 nan 0.000 0.514 26 S N 0.684 116.404 115.700 0.032 0.000 2.419 26 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 26 S C 1.971 176.579 174.600 0.014 0.000 1.016 26 S CA 1.270 59.476 58.200 0.011 0.000 0.974 26 S CB -0.176 63.025 63.200 0.001 0.000 0.786 26 S HN 0.688 nan 8.310 nan 0.000 0.492 27 S N 1.405 117.138 115.700 0.055 0.000 2.497 27 S HA 0.038 4.508 4.470 -0.000 0.000 0.218 27 S C -0.286 174.447 174.600 0.222 0.000 1.023 27 S CA 0.089 58.356 58.200 0.111 0.000 0.913 27 S CB -0.024 63.219 63.200 0.071 0.000 0.800 27 S HN 0.585 nan 8.310 nan 0.000 0.505 28 D N -0.180 120.319 120.400 0.165 0.000 2.421 28 D HA 0.531 5.171 4.640 -0.000 0.000 0.254 28 D C 0.536 176.924 176.300 0.148 0.000 1.238 28 D CA -0.701 53.390 54.000 0.152 0.000 0.919 28 D CB 1.093 41.930 40.800 0.062 0.000 1.152 28 D HN 0.031 nan 8.370 nan 0.000 0.552 29 V N 1.905 121.947 119.914 0.213 0.000 0.366 29 V HA -0.133 3.987 4.120 -0.000 0.000 0.092 29 V C 1.285 177.449 176.094 0.116 0.000 2.795 29 V CA 0.902 63.285 62.300 0.138 0.000 3.841 29 V CB -1.556 30.306 31.823 0.065 0.000 1.090 29 V HN 0.785 nan 8.190 nan 0.000 1.148 30 G N -0.594 108.256 108.800 0.083 0.000 4.757 30 G HA2 0.583 4.543 3.960 -0.000 0.000 0.303 30 G HA3 0.583 4.543 3.960 -0.000 0.000 0.303 30 G C 0.602 175.481 174.900 -0.036 0.000 1.318 30 G CA 0.846 45.961 45.100 0.025 0.000 1.020 30 G HN 1.076 nan 8.290 nan 0.000 0.589 31 G N -0.566 108.201 108.800 -0.054 0.000 2.663 31 G HA2 0.438 4.398 3.960 -0.000 0.000 0.200 31 G HA3 0.438 4.398 3.960 -0.000 0.000 0.200 31 G C 0.109 174.471 174.900 -0.896 0.000 1.114 31 G CA 0.023 44.849 45.100 -0.456 0.000 0.861 31 G HN 0.306 nan 8.290 nan 0.000 0.702 32 Y N -1.097 119.243 120.300 0.067 0.000 3.097 32 Y HA 0.608 5.158 4.550 0.000 0.000 0.291 32 Y C -0.655 175.164 175.900 -0.135 0.000 1.799 32 Y CA -1.883 56.220 58.100 0.004 0.000 1.074 32 Y CB 0.604 39.223 38.460 0.265 0.000 1.789 32 Y HN -0.160 nan 8.280 nan 0.000 0.446 33 N N -0.439 118.124 118.700 -0.228 0.000 2.620 33 N HA 0.207 4.947 4.740 -0.000 0.000 0.277 33 N C -2.007 173.256 175.510 -0.411 0.000 1.726 33 N CA -0.330 52.565 53.050 -0.259 0.000 0.840 33 N CB -0.048 38.295 38.487 -0.240 0.000 1.379 33 N HN 0.596 nan 8.380 nan 0.000 0.506 34 Y N -0.511 119.888 120.300 0.165 0.000 2.511 34 Y HA 0.423 4.973 4.550 -0.000 0.000 0.356 34 Y C -0.068 175.927 175.900 0.159 0.000 1.002 34 Y CA -0.729 57.472 58.100 0.168 0.000 1.127 34 Y CB 1.087 39.654 38.460 0.179 0.000 1.137 34 Y HN -0.177 nan 8.280 nan 0.000 0.652 35 V N 1.681 121.695 119.914 0.166 0.000 2.370 35 V HA 0.415 4.535 4.120 -0.000 0.000 0.283 35 V C -0.136 175.910 176.094 -0.079 0.000 1.023 35 V CA -0.311 61.974 62.300 -0.023 0.000 0.857 35 V CB 1.669 33.435 31.823 -0.094 0.000 0.985 35 V HN 0.494 nan 8.190 nan 0.000 0.443 36 S N 4.241 119.812 115.700 -0.215 0.000 2.509 36 S HA 0.609 5.079 4.470 -0.000 0.000 0.297 36 S C -1.212 173.088 174.600 -0.501 0.000 1.118 36 S CA -0.509 57.503 58.200 -0.313 0.000 1.074 36 S CB 1.140 64.091 63.200 -0.415 0.000 1.038 36 S HN 0.634 nan 8.310 nan 0.000 0.498 37 W N 2.253 123.367 121.300 -0.310 0.000 2.475 37 W HA 0.559 5.219 4.660 -0.000 0.000 0.317 37 W C -0.966 175.416 176.519 -0.228 0.000 1.046 37 W CA -0.586 56.671 57.345 -0.147 0.000 1.215 37 W CB 0.649 30.086 29.460 -0.038 0.000 1.335 37 W HN 0.588 nan 8.180 nan 0.000 0.471 38 Y N 1.669 122.205 120.300 0.392 0.000 2.446 38 Y HA 0.328 4.878 4.550 -0.000 0.000 0.338 38 Y C 1.152 177.239 175.900 0.311 0.000 1.055 38 Y CA -1.139 57.145 58.100 0.306 0.000 1.101 38 Y CB 1.382 40.016 38.460 0.289 0.000 1.221 38 Y HN 0.409 nan 8.280 nan 0.000 0.460 39 Q N 0.494 120.464 119.800 0.283 0.000 2.495 39 Q HA 0.102 4.442 4.340 -0.000 0.000 0.556 39 Q C -0.532 175.409 176.000 -0.099 0.000 1.059 39 Q CA 0.189 55.948 55.803 -0.074 0.000 0.593 39 Q CB 0.201 28.823 28.738 -0.192 0.000 4.372 39 Q HN 0.682 nan 8.270 nan 0.000 0.292 40 Q N -0.921 118.800 119.800 -0.132 0.000 1.950 40 Q HA -0.101 4.239 4.340 -0.000 0.000 0.263 40 Q C -0.390 175.511 176.000 -0.164 0.000 0.815 40 Q CA 0.060 55.843 55.803 -0.032 0.000 0.438 40 Q CB -1.528 27.318 28.738 0.180 0.000 0.693 40 Q HN 0.670 nan 8.270 nan 0.000 0.325 41 H N 0.907 119.936 119.070 -0.069 0.000 2.492 41 H HA 0.200 4.756 4.556 -0.000 0.000 0.296 41 H C 0.486 175.778 175.328 -0.060 0.000 1.095 41 H CA 2.105 58.109 56.048 -0.073 0.000 1.281 41 H CB 0.334 30.064 29.762 -0.052 0.000 1.374 41 H HN 0.998 nan 8.280 nan 0.000 0.545 42 A N -2.029 120.840 122.820 0.082 0.000 2.434 42 A HA 0.253 4.573 4.320 -0.000 0.000 0.686 42 A C 0.976 178.575 177.584 0.025 0.000 0.138 42 A CA 0.716 52.782 52.037 0.048 0.000 0.027 42 A CB -1.462 17.562 19.000 0.040 0.000 3.972 42 A HN 0.943 nan 8.150 nan 0.000 0.548 43 G N 0.768 109.577 108.800 0.016 0.000 2.323 43 G HA2 0.041 4.001 3.960 -0.000 0.000 0.292 43 G HA3 0.041 4.001 3.960 -0.000 0.000 0.292 43 G C -0.046 174.853 174.900 -0.003 0.000 1.040 43 G CA 1.882 46.983 45.100 0.001 0.000 0.942 43 G HN 1.568 nan 8.290 nan 0.000 0.506 44 K N -1.168 119.233 120.400 0.002 0.000 2.152 44 K HA 0.835 5.155 4.320 -0.000 0.000 0.257 44 K C 0.385 176.977 176.600 -0.014 0.000 0.961 44 K CA 0.018 56.306 56.287 0.001 0.000 0.816 44 K CB 0.426 32.943 32.500 0.028 0.000 1.501 44 K HN 0.896 nan 8.250 nan 0.000 0.417 45 A N 1.611 124.427 122.820 -0.006 0.000 2.425 45 A HA 0.302 4.622 4.320 -0.000 0.000 0.249 45 A C -1.970 175.611 177.584 -0.005 0.000 1.084 45 A CA -0.857 51.171 52.037 -0.016 0.000 0.781 45 A CB -0.345 18.656 19.000 0.002 0.000 1.019 45 A HN 0.469 nan 8.150 nan 0.000 0.490 46 P HA -0.150 nan 4.420 nan 0.000 0.210 46 P C -0.191 177.168 177.300 0.098 0.000 1.185 46 P CA 1.085 64.186 63.100 0.002 0.000 0.924 46 P CB -0.009 31.624 31.700 -0.113 0.000 0.786 47 K N -1.237 119.242 120.400 0.130 0.000 6.265 47 K HA -0.077 4.243 4.320 -0.000 0.000 0.828 47 K C -1.310 175.428 176.600 0.230 0.000 2.300 47 K CA -0.216 56.153 56.287 0.136 0.000 1.674 47 K CB -0.963 31.573 32.500 0.062 0.000 2.471 47 K HN -0.111 nan 8.250 nan 0.000 0.229 48 V N 6.252 126.285 119.914 0.197 0.000 2.461 48 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 48 V C 1.075 177.167 176.094 -0.004 0.000 1.047 48 V CA -0.007 62.329 62.300 0.060 0.000 0.955 48 V CB 0.801 32.636 31.823 0.020 0.000 0.988 48 V HN 0.591 nan 8.190 nan 0.000 0.471 49 I N 2.365 122.903 120.570 -0.054 0.000 3.158 49 I HA 0.794 4.964 4.170 -0.000 0.000 0.344 49 I C -0.538 175.530 176.117 -0.082 0.000 1.459 49 I CA -0.299 60.920 61.300 -0.134 0.000 0.956 49 I CB 0.429 38.210 38.000 -0.366 0.000 1.793 49 I HN 0.467 nan 8.210 nan 0.000 0.522 50 I N 2.538 123.085 120.570 -0.037 0.000 2.121 50 I HA 0.154 4.324 4.170 -0.000 0.000 0.315 50 I C -1.585 174.536 176.117 0.007 0.000 2.573 50 I CA -0.290 60.982 61.300 -0.046 0.000 1.083 50 I CB 0.608 38.653 38.000 0.075 0.000 2.107 50 I HN 0.426 nan 8.210 nan 0.000 0.626 51 Y N 4.256 124.566 120.300 0.017 0.000 2.615 51 Y HA 0.734 5.284 4.550 -0.000 0.000 0.341 51 Y C 0.686 176.619 175.900 0.055 0.000 1.089 51 Y CA -0.775 57.327 58.100 0.003 0.000 1.049 51 Y CB 1.224 39.683 38.460 -0.002 0.000 1.296 51 Y HN 0.629 nan 8.280 nan 0.000 0.470 52 E N 0.570 120.983 120.200 0.355 0.000 2.735 52 E HA -0.306 4.044 4.350 -0.000 0.000 0.261 52 E C 0.208 176.865 176.600 0.095 0.000 1.137 52 E CA 1.331 57.904 56.400 0.287 0.000 0.754 52 E CB -0.677 29.281 29.700 0.431 0.000 1.352 52 E HN 0.943 nan 8.360 nan 0.000 0.430 53 V N -0.614 119.343 119.914 0.072 0.000 0.586 53 V HA -0.290 3.830 4.120 -0.000 0.000 0.092 53 V C -0.546 175.576 176.094 0.048 0.000 1.842 53 V CA 1.600 63.931 62.300 0.052 0.000 3.405 53 V CB -0.886 30.943 31.823 0.011 0.000 0.694 53 V HN 0.546 nan 8.190 nan 0.000 0.717 54 N N -0.074 118.616 118.700 -0.016 0.000 2.451 54 N HA 0.207 4.947 4.740 -0.000 0.000 0.271 54 N C -0.430 175.021 175.510 -0.098 0.000 1.410 54 N CA -0.395 52.636 53.050 -0.031 0.000 0.884 54 N CB 0.816 39.294 38.487 -0.014 0.000 1.332 54 N HN 0.527 nan 8.380 nan 0.000 0.498 55 K N 1.309 121.586 120.400 -0.204 0.000 2.334 55 K HA 0.278 4.598 4.320 -0.000 0.000 0.265 55 K C -0.435 175.894 176.600 -0.452 0.000 1.039 55 K CA -0.348 55.704 56.287 -0.391 0.000 0.920 55 K CB 1.859 33.959 32.500 -0.667 0.000 1.160 55 K HN 0.157 nan 8.250 nan 0.000 0.451 56 R N 4.234 124.592 120.500 -0.237 0.000 2.391 56 R HA 0.156 4.496 4.340 -0.000 0.000 0.310 56 R C -1.787 174.466 176.300 -0.079 0.000 1.174 56 R CA -1.437 54.588 56.100 -0.124 0.000 1.118 56 R CB 0.355 30.640 30.300 -0.024 0.000 1.134 56 R HN 0.441 nan 8.270 nan 0.000 0.524 57 P HA -0.161 nan 4.420 nan 0.000 0.275 57 P C -0.517 176.824 177.300 0.069 0.000 1.255 57 P CA 0.186 63.341 63.100 0.092 0.000 0.843 57 P CB 0.484 32.275 31.700 0.152 0.000 0.948 58 S N -0.050 115.705 115.700 0.092 0.000 2.519 58 S HA 0.364 4.833 4.470 -0.000 0.000 0.320 58 S C 1.039 175.670 174.600 0.051 0.000 1.179 58 S CA 0.921 59.160 58.200 0.064 0.000 1.173 58 S CB -1.604 61.635 63.200 0.064 0.000 1.224 58 S HN 0.933 nan 8.310 nan 0.000 0.542 59 G N 1.825 110.653 108.800 0.047 0.000 2.600 59 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.251 59 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.251 59 G C -0.251 174.680 174.900 0.050 0.000 1.142 59 G CA -0.204 44.924 45.100 0.047 0.000 0.994 59 G HN 1.269 nan 8.290 nan 0.000 0.511 60 V N -2.624 117.328 119.914 0.062 0.000 3.102 60 V HA 1.032 5.152 4.120 -0.000 0.000 0.312 60 V C -2.340 173.849 176.094 0.159 0.000 1.135 60 V CA -2.171 60.182 62.300 0.088 0.000 1.022 60 V CB 2.300 34.139 31.823 0.027 0.000 1.056 60 V HN 0.319 nan 8.190 nan 0.000 0.436 61 P HA 0.401 nan 4.420 nan 0.000 0.290 61 P C -0.089 177.292 177.300 0.135 0.000 1.283 61 P CA -0.124 63.084 63.100 0.181 0.000 0.869 61 P CB 1.869 33.659 31.700 0.150 0.000 1.100 62 D N 1.242 121.671 120.400 0.050 0.000 2.369 62 D HA -0.210 4.430 4.640 -0.000 0.000 0.213 62 D C 1.023 177.305 176.300 -0.030 0.000 0.982 62 D CA 1.302 55.307 54.000 0.010 0.000 0.931 62 D CB 0.264 41.059 40.800 -0.009 0.000 0.889 62 D HN 0.118 nan 8.370 nan 0.000 0.487 63 R N -0.758 119.695 120.500 -0.078 0.000 2.334 63 R HA 0.168 4.508 4.340 -0.000 0.000 0.212 63 R C -0.108 175.992 176.300 -0.334 0.000 0.897 63 R CA -0.212 55.759 56.100 -0.215 0.000 1.056 63 R CB -0.794 29.326 30.300 -0.301 0.000 1.046 63 R HN 0.180 nan 8.270 nan 0.000 0.513 64 F N 0.835 120.734 119.950 -0.084 0.000 2.389 64 F HA 0.337 4.864 4.527 -0.000 0.000 0.337 64 F C 0.741 176.455 175.800 -0.144 0.000 1.112 64 F CA 0.235 58.159 58.000 -0.127 0.000 1.192 64 F CB 1.129 40.067 39.000 -0.103 0.000 1.185 64 F HN -0.255 nan 8.300 nan 0.000 0.552 65 S N 0.213 115.886 115.700 -0.045 0.000 2.541 65 S HA 0.765 5.234 4.470 -0.000 0.000 0.271 65 S C -0.492 174.003 174.600 -0.174 0.000 1.133 65 S CA -0.901 57.243 58.200 -0.093 0.000 0.876 65 S CB 2.009 65.144 63.200 -0.108 0.000 1.105 65 S HN 0.930 nan 8.310 nan 0.000 0.470 66 G N 0.941 109.684 108.800 -0.095 0.000 2.571 66 G HA2 0.742 4.702 3.960 -0.000 0.000 0.304 66 G HA3 0.742 4.702 3.960 -0.000 0.000 0.304 66 G C -1.067 173.848 174.900 0.025 0.000 1.314 66 G CA -0.699 44.377 45.100 -0.040 0.000 0.975 66 G HN 1.025 nan 8.290 nan 0.000 0.485 67 S N 0.157 115.896 115.700 0.065 0.000 2.537 67 S HA 0.729 5.199 4.470 -0.000 0.000 0.271 67 S C -0.939 173.719 174.600 0.098 0.000 1.148 67 S CA -1.023 57.213 58.200 0.059 0.000 0.868 67 S CB 2.034 65.246 63.200 0.019 0.000 1.115 67 S HN 1.000 nan 8.310 nan 0.000 0.461 68 K N 0.890 121.338 120.400 0.080 0.000 2.281 68 K HA 0.807 5.127 4.320 -0.000 0.000 0.242 68 K C 0.015 176.645 176.600 0.049 0.000 0.971 68 K CA -0.974 55.363 56.287 0.083 0.000 0.834 68 K CB 1.913 34.460 32.500 0.077 0.000 1.181 68 K HN 0.401 nan 8.250 nan 0.000 0.435 69 S N -0.073 115.654 115.700 0.045 0.000 3.037 69 S HA 0.320 4.790 4.470 -0.000 0.000 0.173 69 S C 0.785 175.398 174.600 0.023 0.000 0.681 69 S CA 0.143 58.359 58.200 0.027 0.000 0.807 69 S CB 0.048 63.261 63.200 0.021 0.000 0.789 69 S HN 0.785 nan 8.310 nan 0.000 0.637 70 G N 1.558 110.372 108.800 0.024 0.000 2.630 70 G HA2 0.198 4.158 3.960 -0.000 0.000 0.223 70 G HA3 0.198 4.158 3.960 -0.000 0.000 0.223 70 G C -0.068 174.849 174.900 0.028 0.000 1.434 70 G CA -0.374 44.738 45.100 0.019 0.000 1.057 70 G HN 0.674 nan 8.290 nan 0.000 0.570 71 N N -0.405 118.311 118.700 0.027 0.000 2.654 71 N HA -0.040 4.700 4.740 -0.000 0.000 0.204 71 N C 0.153 175.687 175.510 0.041 0.000 1.446 71 N CA 0.432 53.502 53.050 0.034 0.000 0.895 71 N CB -0.178 38.329 38.487 0.033 0.000 1.132 71 N HN 0.330 nan 8.380 nan 0.000 0.462 72 T N -1.294 113.287 114.554 0.046 0.000 2.812 72 T HA 0.628 4.978 4.350 -0.000 0.000 0.282 72 T C -0.489 174.263 174.700 0.086 0.000 0.990 72 T CA -0.681 61.455 62.100 0.061 0.000 0.960 72 T CB 1.796 70.700 68.868 0.060 0.000 0.948 72 T HN 0.241 nan 8.240 nan 0.000 0.438 73 A N 3.321 126.211 122.820 0.116 0.000 2.313 73 A HA 0.972 5.292 4.320 -0.000 0.000 0.323 73 A C -0.037 177.765 177.584 0.362 0.000 1.133 73 A CA -0.698 51.463 52.037 0.206 0.000 0.847 73 A CB 1.312 20.427 19.000 0.191 0.000 1.308 73 A HN 1.541 nan 8.150 nan 0.000 0.475 74 S N -0.057 115.892 115.700 0.415 0.000 2.550 74 S HA 0.647 5.117 4.470 -0.000 0.000 0.270 74 S C -1.281 173.241 174.600 -0.130 0.000 1.145 74 S CA -0.683 57.678 58.200 0.269 0.000 0.852 74 S CB 1.243 64.497 63.200 0.090 0.000 1.119 74 S HN 0.886 nan 8.310 nan 0.000 0.465 75 L N 2.152 122.948 121.223 -0.712 0.000 2.307 75 L HA 0.687 5.027 4.340 -0.000 0.000 0.284 75 L C -1.058 175.490 176.870 -0.537 0.000 1.023 75 L CA -0.055 54.165 54.840 -1.035 0.000 0.810 75 L CB 1.562 42.466 42.059 -1.926 0.000 1.231 75 L HN 1.041 nan 8.230 nan 0.000 0.423 76 T N 3.681 117.995 114.554 -0.400 0.000 2.841 76 T HA 0.363 4.713 4.350 -0.000 0.000 0.285 76 T C -0.642 173.888 174.700 -0.284 0.000 0.991 76 T CA -0.382 61.548 62.100 -0.284 0.000 0.966 76 T CB 2.294 71.045 68.868 -0.194 0.000 0.962 76 T HN 0.325 nan 8.240 nan 0.000 0.438 77 V N 3.301 123.038 119.914 -0.295 0.000 2.327 77 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 77 V C -0.039 175.887 176.094 -0.281 0.000 1.019 77 V CA -0.296 61.783 62.300 -0.369 0.000 0.814 77 V CB 1.090 32.695 31.823 -0.364 0.000 1.040 77 V HN 0.998 nan 8.190 nan 0.000 0.440 78 S N 3.742 119.284 115.700 -0.263 0.000 2.592 78 S HA 0.535 5.005 4.470 -0.000 0.000 0.271 78 S C 0.808 175.299 174.600 -0.181 0.000 1.326 78 S CA 0.356 58.445 58.200 -0.185 0.000 1.024 78 S CB 1.228 64.339 63.200 -0.149 0.000 0.921 78 S HN 1.616 nan 8.310 nan 0.000 0.527 79 G N 2.516 111.240 108.800 -0.126 0.000 2.186 79 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.229 79 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.229 79 G C -0.171 174.659 174.900 -0.116 0.000 0.553 79 G CA -0.118 44.921 45.100 -0.102 0.000 1.032 79 G HN 0.682 nan 8.290 nan 0.000 0.354 80 L N 1.721 122.887 121.223 -0.096 0.000 2.628 80 L HA -0.050 4.290 4.340 -0.000 0.000 0.274 80 L C 2.095 178.937 176.870 -0.047 0.000 1.209 80 L CA 0.035 54.828 54.840 -0.077 0.000 0.930 80 L CB 0.273 42.306 42.059 -0.044 0.000 1.183 80 L HN 0.702 nan 8.230 nan 0.000 0.492 81 Q N 4.182 123.957 119.800 -0.041 0.000 1.615 81 Q HA -0.003 4.337 4.340 -0.000 0.000 0.457 81 Q C 1.080 177.089 176.000 0.015 0.000 0.949 81 Q CA 1.274 57.074 55.803 -0.005 0.000 0.901 81 Q CB -0.003 28.753 28.738 0.029 0.000 0.929 81 Q HN 0.867 nan 8.270 nan 0.000 0.395 82 A N -0.233 122.611 122.820 0.041 0.000 2.399 82 A HA -0.087 4.233 4.320 -0.000 0.000 0.213 82 A C 1.187 178.791 177.584 0.034 0.000 2.833 82 A CA 0.378 52.425 52.037 0.017 0.000 1.515 82 A CB -0.511 18.477 19.000 -0.021 0.000 0.489 82 A HN 0.503 nan 8.150 nan 0.000 0.514 83 E N 0.753 121.002 120.200 0.081 0.000 2.463 83 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 83 E C -0.476 176.335 176.600 0.351 0.000 1.041 83 E CA 0.403 56.895 56.400 0.153 0.000 0.879 83 E CB -0.149 29.611 29.700 0.100 0.000 0.997 83 E HN 0.462 nan 8.360 nan 0.000 0.478 84 D N 1.662 122.223 120.400 0.269 0.000 2.378 84 D HA -0.040 4.600 4.640 -0.000 0.000 0.227 84 D C -0.046 176.445 176.300 0.318 0.000 1.012 84 D CA 0.364 54.566 54.000 0.336 0.000 0.905 84 D CB -0.042 40.915 40.800 0.260 0.000 0.895 84 D HN 0.357 nan 8.370 nan 0.000 0.532 85 E N 0.381 120.733 120.200 0.254 0.000 2.299 85 E HA 0.372 4.721 4.350 -0.000 0.000 0.272 85 E C -0.348 176.334 176.600 0.136 0.000 1.043 85 E CA -0.254 56.263 56.400 0.195 0.000 0.895 85 E CB 0.527 30.324 29.700 0.161 0.000 1.011 85 E HN 0.168 nan 8.360 nan 0.000 0.432 86 A N 4.198 126.996 122.820 -0.036 0.000 2.410 86 A HA 0.336 4.656 4.320 -0.000 0.000 0.300 86 A C -1.672 175.682 177.584 -0.383 0.000 1.077 86 A CA -0.965 50.886 52.037 -0.311 0.000 0.610 86 A CB 1.026 19.540 19.000 -0.810 0.000 1.371 86 A HN 0.529 nan 8.150 nan 0.000 0.510 87 D N -0.282 119.862 120.400 -0.426 0.000 2.198 87 D HA 0.636 5.276 4.640 -0.000 0.000 0.247 87 D C -1.504 174.430 176.300 -0.610 0.000 1.010 87 D CA 0.541 54.333 54.000 -0.348 0.000 0.880 87 D CB 1.128 41.826 40.800 -0.169 0.000 1.209 87 D HN 0.380 nan 8.370 nan 0.000 0.451 88 Y N 0.477 120.581 120.300 -0.326 0.000 2.376 88 Y HA 0.384 4.934 4.550 -0.000 0.000 0.340 88 Y C -0.618 175.114 175.900 -0.280 0.000 0.965 88 Y CA -0.899 57.126 58.100 -0.125 0.000 1.078 88 Y CB 1.443 39.922 38.460 0.032 0.000 1.193 88 Y HN 0.221 nan 8.280 nan 0.000 0.452 89 Y N 1.731 122.323 120.300 0.487 0.000 2.446 89 Y HA 0.564 5.114 4.550 -0.000 0.000 0.345 89 Y C 0.037 176.029 175.900 0.154 0.000 0.984 89 Y CA -1.326 56.982 58.100 0.347 0.000 1.058 89 Y CB 1.412 40.105 38.460 0.389 0.000 1.220 89 Y HN 0.709 nan 8.280 nan 0.000 0.455 90 c N 0.519 119.094 118.600 -0.042 0.000 2.365 90 c HA 0.943 5.513 4.570 -0.000 0.000 0.349 90 c C 0.001 173.740 174.090 -0.586 0.000 1.191 90 c CA -0.956 54.987 56.329 -0.644 0.000 2.114 90 c CB 0.680 42.576 42.510 -1.024 0.000 2.367 90 c HN 0.896 nan 8.230 nan 0.000 0.530 91 S N 1.150 116.451 115.700 -0.666 0.000 2.572 91 S HA 0.698 5.168 4.470 -0.000 0.000 0.274 91 S C -1.044 173.387 174.600 -0.282 0.000 1.150 91 S CA -0.093 57.627 58.200 -0.799 0.000 0.944 91 S CB 1.524 63.892 63.200 -1.387 0.000 1.071 91 S HN 1.469 nan 8.310 nan 0.000 0.479 92 S N 2.146 117.812 115.700 -0.057 0.000 2.542 92 S HA 0.608 5.078 4.470 -0.000 0.000 0.293 92 S C -1.093 173.712 174.600 0.342 0.000 1.089 92 S CA -0.603 57.697 58.200 0.167 0.000 0.961 92 S CB 0.907 64.150 63.200 0.072 0.000 1.062 92 S HN 0.777 nan 8.310 nan 0.000 0.483 93 Y N 2.741 123.139 120.300 0.163 0.000 2.550 93 Y HA 0.224 4.774 4.550 -0.000 0.000 0.343 93 Y C 1.033 176.639 175.900 -0.491 0.000 1.245 93 Y CA 0.831 58.594 58.100 -0.562 0.000 1.462 93 Y CB 0.511 38.570 38.460 -0.668 0.000 1.340 93 Y HN 0.813 nan 8.280 nan 0.000 0.604 94 E N 2.739 122.218 120.200 -1.202 0.000 3.293 94 E HA 0.415 4.765 4.350 -0.000 0.000 0.174 94 E C 0.042 176.232 176.600 -0.684 0.000 0.958 94 E CA -0.173 55.861 56.400 -0.610 0.000 1.352 94 E CB -0.114 29.409 29.700 -0.295 0.000 1.066 94 E HN 0.936 nan 8.360 nan 0.000 0.448 95 G N 0.785 108.848 108.800 -1.229 0.000 3.000 95 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.686 95 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.686 95 G C 0.251 174.854 174.900 -0.495 0.000 1.114 95 G CA -0.275 44.529 45.100 -0.493 0.000 0.902 95 G HN 0.741 nan 8.290 nan 0.000 0.564 96 S N 1.250 116.828 115.700 -0.203 0.000 4.132 96 S HA -0.045 4.425 4.470 -0.000 0.000 0.522 96 S C 0.592 175.104 174.600 -0.147 0.000 0.769 96 S CA 1.054 59.188 58.200 -0.110 0.000 1.277 96 S CB -1.043 62.086 63.200 -0.117 0.000 0.762 96 S HN 2.186 nan 8.310 nan 0.000 0.675 97 D N 0.347 120.725 120.400 -0.037 0.000 2.737 97 D HA -0.207 4.433 4.640 -0.000 0.000 0.233 97 D C 0.090 176.310 176.300 -0.134 0.000 1.155 97 D CA 1.989 55.981 54.000 -0.012 0.000 0.667 97 D CB -1.416 39.388 40.800 0.007 0.000 1.060 97 D HN 0.973 nan 8.370 nan 0.000 0.427 98 N N -0.875 117.517 118.700 -0.514 0.000 2.710 98 N HA 0.547 5.287 4.740 -0.000 0.000 0.257 98 N C -1.499 173.472 175.510 -0.900 0.000 1.327 98 N CA -0.588 52.166 53.050 -0.493 0.000 0.861 98 N CB 1.534 39.880 38.487 -0.235 0.000 1.532 98 N HN -0.110 nan 8.380 nan 0.000 0.499 99 F N 0.372 120.216 119.950 -0.177 0.000 2.626 99 F HA 0.591 5.118 4.527 -0.000 0.000 0.311 99 F C -0.226 175.588 175.800 0.022 0.000 1.088 99 F CA -0.954 56.994 58.000 -0.086 0.000 0.949 99 F CB 1.725 40.768 39.000 0.072 0.000 1.322 99 F HN 0.186 nan 8.300 nan 0.000 0.461 100 V N 1.513 121.573 119.914 0.243 0.000 2.919 100 V HA 0.645 4.765 4.120 -0.000 0.000 0.316 100 V C -1.818 174.367 176.094 0.152 0.000 1.077 100 V CA -0.742 61.660 62.300 0.169 0.000 0.977 100 V CB 2.225 34.082 31.823 0.057 0.000 1.039 100 V HN 0.657 nan 8.190 nan 0.000 0.441 101 F N 3.560 123.537 119.950 0.045 0.000 2.931 101 F HA 0.629 5.156 4.527 0.000 0.000 0.375 101 F C 0.612 176.452 175.800 0.067 0.000 1.243 101 F CA -0.331 57.694 58.000 0.042 0.000 1.206 101 F CB 1.194 40.181 39.000 -0.022 0.000 1.643 101 F HN 0.696 nan 8.300 nan 0.000 0.593 102 G N 2.229 111.046 108.800 0.028 0.000 2.355 102 G HA2 0.336 4.296 3.960 -0.000 0.000 0.276 102 G HA3 0.336 4.296 3.960 -0.000 0.000 0.276 102 G C 0.578 175.591 174.900 0.190 0.000 1.198 102 G CA 0.169 45.325 45.100 0.093 0.000 0.876 102 G HN 0.553 nan 8.290 nan 0.000 0.478 103 T N 1.935 116.633 114.554 0.240 0.000 2.519 103 T HA 0.028 4.378 4.350 -0.000 0.000 0.430 103 T C 1.563 176.438 174.700 0.290 0.000 1.027 103 T CA 1.224 63.525 62.100 0.334 0.000 1.111 103 T CB -0.525 68.466 68.868 0.205 0.000 1.047 103 T HN 0.983 nan 8.240 nan 0.000 0.547 104 G N -1.142 107.703 108.800 0.075 0.000 2.553 104 G HA2 0.476 4.436 3.960 -0.000 0.000 0.278 104 G HA3 0.476 4.436 3.960 -0.000 0.000 0.278 104 G C 0.653 175.394 174.900 -0.265 0.000 1.349 104 G CA 0.398 45.148 45.100 -0.583 0.000 1.037 104 G HN 0.815 nan 8.290 nan 0.000 0.508 105 T N -1.515 112.906 114.554 -0.223 0.000 3.469 105 T HA 0.234 4.584 4.350 -0.000 0.000 0.242 105 T C 0.186 174.921 174.700 0.058 0.000 0.994 105 T CA 0.430 62.552 62.100 0.037 0.000 1.152 105 T CB -0.107 68.845 68.868 0.139 0.000 1.205 105 T HN 0.698 nan 8.240 nan 0.000 0.372 106 K N 2.129 122.587 120.400 0.098 0.000 6.451 106 K HA -0.117 4.203 4.320 -0.000 0.000 0.695 106 K C -0.193 176.488 176.600 0.134 0.000 1.739 106 K CA 0.051 56.388 56.287 0.084 0.000 1.661 106 K CB -1.082 31.443 32.500 0.043 0.000 1.886 106 K HN 0.316 nan 8.250 nan 0.000 0.334 107 V N 0.833 120.862 119.914 0.193 0.000 3.613 107 V HA 0.843 4.963 4.120 -0.000 0.000 0.283 107 V C 0.099 176.268 176.094 0.125 0.000 1.052 107 V CA 0.693 63.074 62.300 0.135 0.000 0.937 107 V CB 1.897 33.807 31.823 0.145 0.000 1.241 107 V HN 0.765 nan 8.190 nan 0.000 0.429 108 T N -0.041 114.576 114.554 0.106 0.000 3.395 108 T HA 0.551 4.901 4.350 -0.000 0.000 0.330 108 T C -0.691 174.066 174.700 0.095 0.000 1.076 108 T CA -0.226 61.943 62.100 0.115 0.000 1.070 108 T CB 0.496 69.435 68.868 0.117 0.000 1.119 108 T HN 1.439 nan 8.240 nan 0.000 0.462 109 V N 1.357 121.334 119.914 0.105 0.000 2.881 109 V HA 0.853 4.973 4.120 -0.000 0.000 0.303 109 V C -0.595 175.564 176.094 0.109 0.000 1.070 109 V CA -0.656 61.692 62.300 0.080 0.000 1.074 109 V CB 0.505 32.367 31.823 0.065 0.000 1.012 109 V HN 0.753 nan 8.190 nan 0.000 0.482 110 L N 2.422 123.700 121.223 0.092 0.000 2.445 110 L HA 0.865 5.205 4.340 -0.000 0.000 0.262 110 L C 0.493 177.416 176.870 0.089 0.000 0.974 110 L CA 0.597 55.500 54.840 0.105 0.000 0.822 110 L CB 1.928 44.029 42.059 0.070 0.000 1.339 110 L HN 1.201 nan 8.230 nan 0.000 0.409 111 G N 1.004 109.871 108.800 0.111 0.000 2.215 111 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.198 111 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.198 111 G C -0.126 174.846 174.900 0.120 0.000 1.047 111 G CA -0.533 44.622 45.100 0.091 0.000 0.747 111 G HN 0.513 nan 8.290 nan 0.000 0.495 112 Q N 0.658 120.591 119.800 0.223 0.000 2.288 112 Q HA 0.427 4.767 4.340 -0.000 0.000 0.254 112 Q C -1.898 174.266 176.000 0.274 0.000 0.932 112 Q CA -1.501 54.434 55.803 0.220 0.000 0.902 112 Q CB 1.462 30.280 28.738 0.134 0.000 1.203 112 Q HN 0.318 nan 8.270 nan 0.000 0.415 113 P HA 0.061 nan 4.420 nan 0.000 0.275 113 P C -1.192 176.245 177.300 0.228 0.000 1.228 113 P CA -0.315 62.871 63.100 0.143 0.000 0.786 113 P CB 0.739 32.484 31.700 0.075 0.000 0.927 114 K N 1.172 121.695 120.400 0.205 0.000 2.130 114 K HA 0.752 5.072 4.320 -0.000 0.000 0.268 114 K C -0.216 176.502 176.600 0.197 0.000 0.983 114 K CA -0.841 55.597 56.287 0.251 0.000 0.893 114 K CB 1.628 34.247 32.500 0.198 0.000 1.066 114 K HN 0.489 nan 8.250 nan 0.000 0.450 115 A N 2.509 125.473 122.820 0.240 0.000 2.330 115 A HA 0.623 4.943 4.320 -0.000 0.000 0.329 115 A C -0.883 176.863 177.584 0.271 0.000 1.135 115 A CA -0.865 51.290 52.037 0.197 0.000 0.817 115 A CB 0.629 19.723 19.000 0.157 0.000 1.269 115 A HN 0.783 nan 8.150 nan 0.000 0.469 116 N N 0.777 119.592 118.700 0.192 0.000 2.362 116 N HA 0.642 5.382 4.740 -0.000 0.000 0.299 116 N C -2.852 172.689 175.510 0.052 0.000 1.170 116 N CA -1.529 51.637 53.050 0.194 0.000 0.825 116 N CB 0.999 39.636 38.487 0.250 0.000 1.299 116 N HN 0.442 nan 8.380 nan 0.000 0.502 117 P HA -0.020 nan 4.420 nan 0.000 0.267 117 P C -0.610 176.668 177.300 -0.036 0.000 1.201 117 P CA 0.171 63.207 63.100 -0.108 0.000 0.775 117 P CB 0.314 31.792 31.700 -0.370 0.000 0.854 118 T N 1.903 116.459 114.554 0.003 0.000 3.316 118 T HA 0.202 4.551 4.350 -0.000 0.000 0.341 118 T C 0.366 175.053 174.700 -0.022 0.000 1.397 118 T CA -0.375 61.726 62.100 0.001 0.000 1.085 118 T CB -0.489 68.398 68.868 0.032 0.000 1.160 118 T HN 0.322 nan 8.240 nan 0.000 0.694 119 V N 3.962 123.841 119.914 -0.059 0.000 2.763 119 V HA 0.388 4.508 4.120 -0.000 0.000 0.306 119 V C -0.079 175.980 176.094 -0.060 0.000 1.059 119 V CA 0.605 62.862 62.300 -0.072 0.000 1.138 119 V CB 0.907 32.662 31.823 -0.114 0.000 0.940 119 V HN 0.715 nan 8.190 nan 0.000 0.489 120 T N 8.464 122.991 114.554 -0.045 0.000 3.066 120 T HA 0.328 4.678 4.350 -0.000 0.000 0.318 120 T C -0.582 174.047 174.700 -0.119 0.000 0.979 120 T CA -0.349 61.680 62.100 -0.119 0.000 1.025 120 T CB 0.776 69.582 68.868 -0.103 0.000 1.002 120 T HN 0.794 nan 8.240 nan 0.000 0.453 121 L N 3.631 124.754 121.223 -0.167 0.000 2.439 121 L HA 0.744 5.084 4.340 -0.000 0.000 0.259 121 L C -1.339 175.412 176.870 -0.198 0.000 1.129 121 L CA -0.480 54.338 54.840 -0.036 0.000 0.803 121 L CB 0.987 43.034 42.059 -0.020 0.000 1.161 121 L HN 0.609 nan 8.230 nan 0.000 0.462 122 F N 2.428 122.417 119.950 0.065 0.000 2.585 122 F HA 0.391 4.918 4.527 -0.000 0.000 0.319 122 F C -2.072 173.718 175.800 -0.017 0.000 1.165 122 F CA -1.648 56.371 58.000 0.031 0.000 0.949 122 F CB 1.612 40.622 39.000 0.016 0.000 1.218 122 F HN 0.363 nan 8.300 nan 0.000 0.453 123 P HA 0.246 nan 4.420 nan 0.000 0.274 123 P C -2.699 174.516 177.300 -0.142 0.000 1.256 123 P CA -1.569 61.479 63.100 -0.087 0.000 0.795 123 P CB -0.052 31.685 31.700 0.062 0.000 1.038 124 P HA 0.081 nan 4.420 nan 0.000 0.278 124 P C -0.269 176.954 177.300 -0.129 0.000 1.238 124 P CA -0.272 62.639 63.100 -0.315 0.000 0.794 124 P CB 0.349 31.724 31.700 -0.542 0.000 0.955 125 S N 2.180 117.829 115.700 -0.084 0.000 2.457 125 S HA 0.055 4.525 4.470 -0.000 0.000 0.294 125 S C 1.386 175.978 174.600 -0.015 0.000 1.201 125 S CA -0.078 58.101 58.200 -0.035 0.000 1.112 125 S CB -0.784 62.383 63.200 -0.054 0.000 1.018 125 S HN 0.375 nan 8.310 nan 0.000 0.511 126 S N 4.624 120.336 115.700 0.019 0.000 2.429 126 S HA -0.275 4.195 4.470 -0.000 0.000 0.263 126 S C 1.663 176.273 174.600 0.016 0.000 1.084 126 S CA 2.359 60.579 58.200 0.034 0.000 1.284 126 S CB -0.969 62.253 63.200 0.036 0.000 1.192 126 S HN 0.924 nan 8.310 nan 0.000 0.436 127 E N 0.575 120.777 120.200 0.004 0.000 2.149 127 E HA -0.258 4.092 4.350 -0.000 0.000 0.215 127 E C 2.033 178.624 176.600 -0.016 0.000 1.055 127 E CA 1.952 58.347 56.400 -0.007 0.000 0.870 127 E CB -0.387 29.302 29.700 -0.017 0.000 0.764 127 E HN 0.707 nan 8.360 nan 0.000 0.463 128 E N -0.239 119.943 120.200 -0.031 0.000 2.058 128 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 128 E C 2.031 178.613 176.600 -0.031 0.000 0.997 128 E CA 1.297 57.668 56.400 -0.047 0.000 0.801 128 E CB -0.152 29.500 29.700 -0.080 0.000 0.746 128 E HN 0.195 nan 8.360 nan 0.000 0.450 129 L N 0.764 121.978 121.223 -0.016 0.000 1.994 129 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 129 L C 2.773 179.655 176.870 0.021 0.000 1.071 129 L CA 1.574 56.424 54.840 0.017 0.000 0.745 129 L CB -0.528 41.566 42.059 0.058 0.000 0.892 129 L HN 0.174 nan 8.230 nan 0.000 0.431 130 Q N -0.563 119.248 119.800 0.018 0.000 2.376 130 Q HA -0.207 4.133 4.340 -0.000 0.000 0.211 130 Q C 1.964 177.969 176.000 0.008 0.000 0.986 130 Q CA 1.278 57.091 55.803 0.016 0.000 0.886 130 Q CB -0.097 28.649 28.738 0.014 0.000 0.927 130 Q HN 0.620 nan 8.270 nan 0.000 0.457 131 A N -0.283 122.538 122.820 0.001 0.000 2.220 131 A HA 0.051 4.371 4.320 -0.000 0.000 0.211 131 A C 0.562 178.144 177.584 -0.003 0.000 1.176 131 A CA 0.457 52.490 52.037 -0.006 0.000 0.834 131 A CB 0.205 19.195 19.000 -0.017 0.000 0.868 131 A HN 0.545 nan 8.150 nan 0.000 0.488 132 N N -2.236 116.466 118.700 0.004 0.000 2.926 132 N HA -0.124 4.616 4.740 -0.000 0.000 0.249 132 N C 0.530 176.040 175.510 0.000 0.000 1.100 132 N CA 1.071 54.127 53.050 0.010 0.000 0.777 132 N CB -0.495 37.998 38.487 0.009 0.000 1.112 132 N HN 0.418 nan 8.380 nan 0.000 0.552 133 K N 0.001 120.391 120.400 -0.016 0.000 4.324 133 K HA 0.857 5.177 4.320 -0.000 0.000 0.228 133 K C -0.332 176.231 176.600 -0.061 0.000 1.063 133 K CA 0.382 56.646 56.287 -0.038 0.000 1.901 133 K CB 0.141 32.609 32.500 -0.053 0.000 2.896 133 K HN 0.375 nan 8.250 nan 0.000 0.708 134 A N 1.182 123.932 122.820 -0.116 0.000 1.012 134 A HA 0.142 4.462 4.320 -0.000 0.000 0.283 134 A C -0.888 176.553 177.584 -0.240 0.000 0.282 134 A CA -0.528 51.377 52.037 -0.219 0.000 0.719 134 A CB -1.420 17.449 19.000 -0.217 0.000 1.369 134 A HN 0.317 nan 8.150 nan 0.000 0.449 135 T N 3.197 117.608 114.554 -0.238 0.000 2.856 135 T HA 0.741 5.091 4.350 -0.000 0.000 0.283 135 T C -0.040 174.516 174.700 -0.239 0.000 1.008 135 T CA -0.659 61.321 62.100 -0.199 0.000 0.997 135 T CB 1.607 70.407 68.868 -0.113 0.000 0.992 135 T HN 0.629 nan 8.240 nan 0.000 0.454 136 L N 2.639 123.720 121.223 -0.236 0.000 2.307 136 L HA 0.712 5.052 4.340 -0.000 0.000 0.284 136 L C -0.225 176.703 176.870 0.095 0.000 1.023 136 L CA -1.027 53.749 54.840 -0.107 0.000 0.810 136 L CB 1.627 43.650 42.059 -0.061 0.000 1.231 136 L HN 0.377 nan 8.230 nan 0.000 0.423 137 V N 3.045 123.108 119.914 0.249 0.000 2.881 137 V HA 0.497 4.617 4.120 -0.000 0.000 0.316 137 V C -0.952 175.480 176.094 0.563 0.000 1.070 137 V CA -0.408 62.117 62.300 0.375 0.000 0.976 137 V CB 2.338 34.229 31.823 0.113 0.000 1.038 137 V HN 0.933 nan 8.190 nan 0.000 0.446 138 c N 7.208 126.117 118.600 0.514 0.000 2.547 138 c HA 0.485 5.054 4.570 -0.000 0.000 0.327 138 c C -0.733 173.489 174.090 0.221 0.000 1.076 138 c CA -0.888 55.596 56.329 0.259 0.000 1.390 138 c CB -0.378 42.049 42.510 -0.137 0.000 1.918 138 c HN 0.936 nan 8.230 nan 0.000 0.438 139 L N 6.943 128.324 121.223 0.263 0.000 2.281 139 L HA 0.562 4.902 4.340 -0.000 0.000 0.285 139 L C -0.480 176.452 176.870 0.103 0.000 1.074 139 L CA -0.083 54.879 54.840 0.203 0.000 0.817 139 L CB 0.927 43.150 42.059 0.274 0.000 1.168 139 L HN 0.652 nan 8.230 nan 0.000 0.434 140 I N 4.624 125.233 120.570 0.065 0.000 2.321 140 I HA 0.315 4.485 4.170 -0.000 0.000 0.291 140 I C 0.024 176.207 176.117 0.110 0.000 0.998 140 I CA -0.093 61.191 61.300 -0.026 0.000 1.227 140 I CB 1.598 39.487 38.000 -0.184 0.000 1.368 140 I HN 0.571 nan 8.210 nan 0.000 0.466 141 S N 2.791 118.585 115.700 0.157 0.000 2.537 141 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 141 S C -0.523 174.257 174.600 0.300 0.000 1.142 141 S CA -0.622 57.749 58.200 0.286 0.000 0.870 141 S CB 2.006 65.306 63.200 0.166 0.000 1.112 141 S HN 0.775 nan 8.310 nan 0.000 0.466 142 D N -0.369 120.200 120.400 0.282 0.000 2.956 142 D HA -0.101 4.539 4.640 -0.000 0.000 0.223 142 D C -0.449 175.977 176.300 0.210 0.000 1.102 142 D CA 1.498 55.593 54.000 0.160 0.000 0.797 142 D CB -1.833 39.041 40.800 0.124 0.000 1.094 142 D HN 0.736 nan 8.370 nan 0.000 0.438 143 F N -2.313 117.638 119.950 0.002 0.000 2.556 143 F HA 0.610 5.137 4.527 -0.000 0.000 0.327 143 F C 0.563 176.422 175.800 0.099 0.000 1.059 143 F CA -1.127 56.837 58.000 -0.061 0.000 0.953 143 F CB 1.071 39.839 39.000 -0.386 0.000 1.227 143 F HN -0.074 nan 8.300 nan 0.000 0.478 144 Y N 1.675 121.924 120.300 -0.085 0.000 2.618 144 Y HA 0.293 4.843 4.550 -0.000 0.000 0.236 144 Y C -1.565 174.152 175.900 -0.304 0.000 0.993 144 Y CA -0.888 57.146 58.100 -0.110 0.000 1.043 144 Y CB -0.508 37.971 38.460 0.032 0.000 1.041 144 Y HN 0.363 nan 8.280 nan 0.000 0.468 145 P HA -0.063 nan 4.420 nan 0.000 0.255 145 P C -0.441 176.806 177.300 -0.087 0.000 1.161 145 P CA 0.997 63.903 63.100 -0.324 0.000 0.768 145 P CB 0.146 31.671 31.700 -0.292 0.000 0.746 146 G N 2.815 111.291 108.800 -0.540 0.000 3.474 146 G HA2 0.350 4.310 3.960 -0.000 0.000 0.269 146 G HA3 0.350 4.310 3.960 -0.000 0.000 0.269 146 G C 0.332 175.235 174.900 0.005 0.000 1.339 146 G CA -0.143 44.546 45.100 -0.685 0.000 1.258 146 G HN 0.661 nan 8.290 nan 0.000 0.560 147 A N 0.570 123.491 122.820 0.169 0.000 2.786 147 A HA 0.645 4.965 4.320 -0.000 0.000 0.346 147 A C 0.266 177.991 177.584 0.235 0.000 1.265 147 A CA -0.479 51.653 52.037 0.158 0.000 0.858 147 A CB 0.653 19.689 19.000 0.059 0.000 1.118 147 A HN 0.368 nan 8.150 nan 0.000 0.482 148 V N 2.373 122.400 119.914 0.188 0.000 3.815 148 V HA 0.806 4.926 4.120 -0.000 0.000 0.269 148 V C 0.470 176.566 176.094 0.004 0.000 0.928 148 V CA 1.104 63.390 62.300 -0.024 0.000 0.912 148 V CB 1.612 33.262 31.823 -0.289 0.000 1.227 148 V HN 1.473 nan 8.190 nan 0.000 0.404 149 T N -1.424 113.105 114.554 -0.042 0.000 3.792 149 T HA 0.424 4.774 4.350 -0.000 0.000 0.438 149 T C -1.328 173.343 174.700 -0.049 0.000 1.442 149 T CA -0.543 61.546 62.100 -0.019 0.000 1.117 149 T CB -0.206 68.662 68.868 0.000 0.000 1.411 149 T HN 0.766 nan 8.240 nan 0.000 0.453 150 V N 1.207 121.100 119.914 -0.034 0.000 3.078 150 V HA 1.030 5.150 4.120 -0.000 0.000 0.311 150 V C -0.172 175.906 176.094 -0.027 0.000 1.138 150 V CA -0.473 61.785 62.300 -0.070 0.000 1.007 150 V CB 2.054 33.834 31.823 -0.071 0.000 1.045 150 V HN 1.606 nan 8.190 nan 0.000 0.432 151 A N 1.663 124.421 122.820 -0.103 0.000 2.539 151 A HA 0.888 5.208 4.320 -0.000 0.000 0.296 151 A C -1.999 175.499 177.584 -0.143 0.000 1.073 151 A CA -0.547 51.487 52.037 -0.005 0.000 0.700 151 A CB 1.252 20.246 19.000 -0.009 0.000 1.296 151 A HN 0.694 nan 8.150 nan 0.000 0.405 152 W N 0.869 122.170 121.300 0.001 0.000 2.485 152 W HA 0.731 5.391 4.660 -0.000 0.000 0.364 152 W C 0.081 176.592 176.519 -0.014 0.000 1.171 152 W CA -0.322 57.036 57.345 0.022 0.000 1.304 152 W CB 1.158 30.656 29.460 0.063 0.000 1.335 152 W HN 0.474 nan 8.180 nan 0.000 0.643 153 K N 1.019 121.528 120.400 0.181 0.000 2.525 153 K HA 0.703 5.023 4.320 -0.000 0.000 0.254 153 K C -1.199 175.306 176.600 -0.157 0.000 0.934 153 K CA -0.935 55.358 56.287 0.009 0.000 0.802 153 K CB 2.215 34.704 32.500 -0.020 0.000 1.295 153 K HN 0.503 nan 8.250 nan 0.000 0.433 154 A N 1.352 123.983 122.820 -0.316 0.000 2.324 154 A HA 0.398 4.718 4.320 -0.000 0.000 0.330 154 A C -0.194 177.210 177.584 -0.301 0.000 1.165 154 A CA -0.359 51.255 52.037 -0.705 0.000 0.813 154 A CB 0.343 18.747 19.000 -0.992 0.000 1.197 154 A HN 0.807 nan 8.150 nan 0.000 0.484 155 D N 1.152 121.416 120.400 -0.227 0.000 2.924 155 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 155 D C 1.249 177.524 176.300 -0.043 0.000 1.221 155 D CA 2.546 56.508 54.000 -0.063 0.000 0.596 155 D CB -0.992 39.814 40.800 0.010 0.000 1.012 155 D HN 1.672 nan 8.370 nan 0.000 0.398 156 G N -1.178 107.591 108.800 -0.051 0.000 2.149 156 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.235 156 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.235 156 G C 0.195 175.079 174.900 -0.026 0.000 1.018 156 G CA 0.467 45.548 45.100 -0.031 0.000 0.728 156 G HN 0.824 nan 8.290 nan 0.000 0.508 157 S N -0.804 114.875 115.700 -0.036 0.000 2.565 157 S HA 0.814 5.284 4.470 -0.000 0.000 0.269 157 S C -2.930 171.655 174.600 -0.025 0.000 1.153 157 S CA -0.580 57.608 58.200 -0.020 0.000 0.835 157 S CB 2.074 65.269 63.200 -0.008 0.000 1.122 157 S HN 0.078 nan 8.310 nan 0.000 0.462 158 P HA 0.474 nan 4.420 nan 0.000 0.277 158 P C -1.251 176.055 177.300 0.011 0.000 1.271 158 P CA -0.541 62.565 63.100 0.011 0.000 0.795 158 P CB 0.660 32.372 31.700 0.021 0.000 1.101 159 V N -1.138 118.802 119.914 0.044 0.000 2.612 159 V HA 0.561 4.681 4.120 -0.000 0.000 0.301 159 V C -0.513 175.612 176.094 0.053 0.000 1.059 159 V CA -0.583 61.741 62.300 0.040 0.000 0.886 159 V CB 1.920 33.767 31.823 0.040 0.000 1.007 159 V HN 0.182 nan 8.190 nan 0.000 0.426 160 K N 4.013 124.428 120.400 0.026 0.000 2.646 160 K HA 0.828 5.148 4.320 -0.000 0.000 0.206 160 K C -0.109 176.487 176.600 -0.008 0.000 1.069 160 K CA 0.704 57.002 56.287 0.018 0.000 1.067 160 K CB 1.165 33.676 32.500 0.019 0.000 0.807 160 K HN 1.205 nan 8.250 nan 0.000 0.482 161 A N -0.927 121.876 122.820 -0.027 0.000 2.517 161 A HA 0.638 4.958 4.320 -0.000 0.000 0.297 161 A C 0.220 177.745 177.584 -0.098 0.000 1.050 161 A CA -0.335 51.672 52.037 -0.050 0.000 0.694 161 A CB 1.045 20.032 19.000 -0.021 0.000 1.277 161 A HN 0.349 nan 8.150 nan 0.000 0.400 162 G N 0.250 108.973 108.800 -0.128 0.000 2.248 162 G HA2 0.116 4.076 3.960 -0.000 0.000 0.252 162 G HA3 0.116 4.076 3.960 -0.000 0.000 0.252 162 G C 0.222 174.932 174.900 -0.317 0.000 1.085 162 G CA 0.580 45.575 45.100 -0.174 0.000 0.845 162 G HN 2.182 nan 8.290 nan 0.000 0.494 163 V N 0.088 119.811 119.914 -0.318 0.000 2.804 163 V HA 0.369 4.489 4.120 -0.000 0.000 0.360 163 V C 0.682 176.502 176.094 -0.457 0.000 1.282 163 V CA -0.414 61.614 62.300 -0.454 0.000 1.274 163 V CB 0.113 31.704 31.823 -0.386 0.000 1.415 163 V HN 0.379 nan 8.190 nan 0.000 0.610 164 E N 1.659 121.477 120.200 -0.637 0.000 2.653 164 E HA 0.043 4.393 4.350 -0.000 0.000 0.264 164 E C 0.025 176.417 176.600 -0.348 0.000 0.949 164 E CA 0.828 56.906 56.400 -0.536 0.000 0.953 164 E CB 0.409 29.680 29.700 -0.717 0.000 0.925 164 E HN 0.546 nan 8.360 nan 0.000 0.475 165 T N 2.125 116.642 114.554 -0.062 0.000 3.078 165 T HA 0.200 4.550 4.350 -0.000 0.000 0.328 165 T C 0.299 175.061 174.700 0.104 0.000 0.987 165 T CA -0.741 61.407 62.100 0.079 0.000 1.049 165 T CB 0.931 69.867 68.868 0.113 0.000 1.011 165 T HN 0.502 nan 8.240 nan 0.000 0.463 166 T N 0.788 115.428 114.554 0.143 0.000 2.600 166 T HA 0.164 4.514 4.350 -0.000 0.000 0.369 166 T C 0.161 174.939 174.700 0.130 0.000 1.055 166 T CA -0.300 61.881 62.100 0.135 0.000 1.051 166 T CB 0.240 69.197 68.868 0.148 0.000 1.106 166 T HN 0.738 nan 8.240 nan 0.000 0.524 167 K N -0.408 120.073 120.400 0.135 0.000 2.375 167 K HA 0.601 4.921 4.320 -0.000 0.000 0.249 167 K C -3.206 173.516 176.600 0.203 0.000 0.942 167 K CA -2.252 54.127 56.287 0.154 0.000 0.806 167 K CB 1.282 33.857 32.500 0.126 0.000 1.227 167 K HN 0.292 nan 8.250 nan 0.000 0.430 168 P HA -0.080 nan 4.420 nan 0.000 0.269 168 P C -0.899 176.602 177.300 0.333 0.000 1.205 168 P CA -0.110 63.241 63.100 0.419 0.000 0.780 168 P CB 0.494 32.486 31.700 0.487 0.000 0.858 169 S N 0.181 116.035 115.700 0.256 0.000 2.562 169 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 169 S C -0.711 173.675 174.600 -0.357 0.000 1.160 169 S CA -1.000 57.168 58.200 -0.054 0.000 0.933 169 S CB 0.815 64.017 63.200 0.003 0.000 1.100 169 S HN 0.273 nan 8.310 nan 0.000 0.468 170 K N 1.689 121.720 120.400 -0.614 0.000 2.286 170 K HA 0.131 4.451 4.320 -0.000 0.000 0.256 170 K C 0.391 176.801 176.600 -0.317 0.000 0.999 170 K CA -0.004 55.882 56.287 -0.668 0.000 0.908 170 K CB 0.303 32.454 32.500 -0.581 0.000 0.981 170 K HN 0.741 nan 8.250 nan 0.000 0.500 171 Q N 1.165 120.818 119.800 -0.247 0.000 2.275 171 Q HA 0.059 4.399 4.340 -0.000 0.000 0.314 171 Q C -0.172 175.758 176.000 -0.117 0.000 0.851 171 Q CA 0.265 55.984 55.803 -0.140 0.000 1.083 171 Q CB 0.365 29.052 28.738 -0.084 0.000 1.341 171 Q HN 0.783 nan 8.270 nan 0.000 0.402 172 S N -0.370 115.240 115.700 -0.151 0.000 1.405 172 S HA -0.330 4.140 4.470 -0.000 0.000 0.246 172 S C 0.483 175.010 174.600 -0.121 0.000 0.678 172 S CA 1.838 59.963 58.200 -0.125 0.000 1.182 172 S CB -2.288 60.866 63.200 -0.077 0.000 1.355 172 S HN 0.950 nan 8.310 nan 0.000 0.503 173 N N 2.006 120.646 118.700 -0.101 0.000 2.284 173 N HA 0.401 5.141 4.740 -0.000 0.000 0.266 173 N C 0.063 175.494 175.510 -0.131 0.000 1.321 173 N CA 0.157 53.152 53.050 -0.091 0.000 0.933 173 N CB -0.275 38.175 38.487 -0.061 0.000 1.067 173 N HN 0.715 nan 8.380 nan 0.000 0.447 174 N N -1.787 116.832 118.700 -0.136 0.000 2.628 174 N HA 0.285 5.025 4.740 -0.000 0.000 0.299 174 N C -1.653 173.749 175.510 -0.179 0.000 1.834 174 N CA -0.574 52.364 53.050 -0.186 0.000 0.871 174 N CB 0.908 39.273 38.487 -0.204 0.000 1.377 174 N HN 0.300 nan 8.380 nan 0.000 0.493 175 K N 0.211 120.552 120.400 -0.098 0.000 2.350 175 K HA 0.490 4.810 4.320 -0.000 0.000 0.241 175 K C -1.275 175.311 176.600 -0.024 0.000 0.994 175 K CA -0.778 55.490 56.287 -0.032 0.000 0.839 175 K CB 1.627 34.103 32.500 -0.039 0.000 1.244 175 K HN -0.088 nan 8.250 nan 0.000 0.443 176 Y N -0.309 119.689 120.300 -0.503 0.000 2.524 176 Y HA 0.599 5.149 4.550 -0.000 0.000 0.344 176 Y C 0.102 175.927 175.900 -0.125 0.000 1.012 176 Y CA -1.097 56.757 58.100 -0.411 0.000 1.068 176 Y CB 1.936 40.029 38.460 -0.612 0.000 1.249 176 Y HN 0.759 nan 8.280 nan 0.000 0.468 177 A N 0.922 123.907 122.820 0.275 0.000 2.392 177 A HA 1.025 5.344 4.320 -0.000 0.000 0.283 177 A C -1.216 176.605 177.584 0.396 0.000 1.197 177 A CA -0.306 51.955 52.037 0.373 0.000 0.895 177 A CB 1.230 20.346 19.000 0.193 0.000 1.400 177 A HN 1.309 nan 8.150 nan 0.000 0.461 178 A N -0.194 122.793 122.820 0.279 0.000 2.572 178 A HA 0.599 4.919 4.320 -0.000 0.000 0.303 178 A C -0.486 177.194 177.584 0.159 0.000 1.059 178 A CA 0.177 52.340 52.037 0.210 0.000 0.788 178 A CB 0.247 19.382 19.000 0.224 0.000 1.282 178 A HN 2.067 nan 8.150 nan 0.000 0.397 179 S N 0.798 116.595 115.700 0.163 0.000 2.549 179 S HA 0.847 5.317 4.470 -0.000 0.000 0.297 179 S C 0.036 174.786 174.600 0.249 0.000 1.115 179 S CA -0.468 57.843 58.200 0.184 0.000 1.059 179 S CB 1.773 65.064 63.200 0.152 0.000 1.046 179 S HN 1.510 nan 8.310 nan 0.000 0.506 180 S N 1.399 117.295 115.700 0.326 0.000 2.454 180 S HA 0.671 5.141 4.470 -0.000 0.000 0.306 180 S C -1.285 173.720 174.600 0.676 0.000 1.100 180 S CA -0.774 57.720 58.200 0.490 0.000 1.087 180 S CB 0.223 63.759 63.200 0.561 0.000 1.019 180 S HN 0.804 nan 8.310 nan 0.000 0.480 181 Y N 3.295 123.727 120.300 0.219 0.000 2.442 181 Y HA 0.781 5.331 4.550 -0.000 0.000 0.344 181 Y C -1.617 173.981 175.900 -0.504 0.000 0.976 181 Y CA -1.215 56.825 58.100 -0.101 0.000 1.040 181 Y CB 1.063 39.493 38.460 -0.051 0.000 1.228 181 Y HN 0.560 nan 8.280 nan 0.000 0.451 182 L N 5.000 125.775 121.223 -0.747 0.000 2.376 182 L HA 0.576 4.916 4.340 -0.000 0.000 0.275 182 L C -0.859 175.764 176.870 -0.411 0.000 0.987 182 L CA -0.766 53.584 54.840 -0.817 0.000 0.828 182 L CB 1.975 43.217 42.059 -1.361 0.000 1.249 182 L HN 0.961 nan 8.230 nan 0.000 0.409 183 S N 5.668 121.209 115.700 -0.266 0.000 2.422 183 S HA 0.751 5.221 4.470 -0.000 0.000 0.298 183 S C -0.656 173.865 174.600 -0.133 0.000 1.118 183 S CA -0.708 57.403 58.200 -0.148 0.000 1.083 183 S CB 0.824 63.986 63.200 -0.064 0.000 0.971 183 S HN 0.472 nan 8.310 nan 0.000 0.478 184 L N 1.060 122.200 121.223 -0.140 0.000 2.327 184 L HA 0.776 5.116 4.340 -0.000 0.000 0.258 184 L C 0.243 177.089 176.870 -0.040 0.000 1.024 184 L CA -1.181 53.612 54.840 -0.077 0.000 0.825 184 L CB 1.568 43.587 42.059 -0.068 0.000 1.386 184 L HN 0.658 nan 8.230 nan 0.000 0.417 185 T N -2.852 111.719 114.554 0.028 0.000 2.897 185 T HA 0.376 4.726 4.350 -0.000 0.000 0.294 185 T C -1.766 173.001 174.700 0.111 0.000 1.004 185 T CA -1.639 60.493 62.100 0.054 0.000 1.106 185 T CB 1.226 70.133 68.868 0.066 0.000 0.949 185 T HN 0.532 nan 8.240 nan 0.000 0.520 186 P HA -0.191 nan 4.420 nan 0.000 0.216 186 P C 1.140 178.578 177.300 0.229 0.000 1.150 186 P CA 1.441 64.668 63.100 0.212 0.000 0.843 186 P CB 0.123 31.913 31.700 0.149 0.000 0.787 187 E N 0.437 120.724 120.200 0.146 0.000 2.077 187 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 187 E C 2.355 179.040 176.600 0.142 0.000 0.989 187 E CA 0.920 57.385 56.400 0.108 0.000 0.800 187 E CB -0.626 29.119 29.700 0.074 0.000 0.746 187 E HN 0.429 nan 8.360 nan 0.000 0.452 188 Q N 1.003 120.921 119.800 0.198 0.000 2.245 188 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 188 Q C 1.954 178.228 176.000 0.457 0.000 0.955 188 Q CA 0.710 56.695 55.803 0.302 0.000 0.870 188 Q CB -0.225 28.677 28.738 0.273 0.000 0.945 188 Q HN 0.580 nan 8.270 nan 0.000 0.461 189 W N 2.157 123.526 121.300 0.116 0.000 2.355 189 W HA -0.188 4.472 4.660 -0.000 0.000 0.309 189 W C 1.090 177.706 176.519 0.161 0.000 1.206 189 W CA 1.341 58.723 57.345 0.061 0.000 1.284 189 W CB 0.069 29.499 29.460 -0.049 0.000 1.145 189 W HN 0.068 nan 8.180 nan 0.000 0.502 190 K N 0.793 121.206 120.400 0.021 0.000 2.296 190 K HA 0.007 4.327 4.320 -0.000 0.000 0.200 190 K C 1.934 178.509 176.600 -0.042 0.000 1.048 190 K CA 1.179 57.379 56.287 -0.145 0.000 0.966 190 K CB -0.888 31.540 32.500 -0.120 0.000 0.754 190 K HN 0.087 nan 8.250 nan 0.000 0.466 191 S N 1.002 116.723 115.700 0.035 0.000 2.356 191 S HA -0.101 4.369 4.470 -0.000 0.000 0.223 191 S C 0.506 175.062 174.600 -0.073 0.000 1.032 191 S CA 1.063 59.232 58.200 -0.052 0.000 1.005 191 S CB -0.323 62.786 63.200 -0.151 0.000 0.867 191 S HN 0.490 nan 8.310 nan 0.000 0.449 192 H N -0.466 118.671 119.070 0.111 0.000 2.496 192 H HA 0.532 5.088 4.556 -0.000 0.000 0.342 192 H C 0.996 176.359 175.328 0.059 0.000 1.170 192 H CA -0.646 55.456 56.048 0.091 0.000 1.274 192 H CB 0.689 30.504 29.762 0.088 0.000 1.538 192 H HN -0.086 nan 8.280 nan 0.000 0.542 193 R N 0.268 120.856 120.500 0.147 0.000 2.127 193 R HA 0.126 4.466 4.340 -0.000 0.000 0.217 193 R C -0.215 176.137 176.300 0.086 0.000 1.074 193 R CA 0.885 57.022 56.100 0.063 0.000 0.991 193 R CB 0.426 30.745 30.300 0.032 0.000 0.895 193 R HN 0.730 nan 8.270 nan 0.000 0.450 194 S N -2.164 113.623 115.700 0.145 0.000 2.588 194 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 194 S C -1.437 173.304 174.600 0.234 0.000 1.157 194 S CA -1.007 57.325 58.200 0.219 0.000 0.824 194 S CB 1.221 64.494 63.200 0.121 0.000 1.126 194 S HN 0.074 nan 8.310 nan 0.000 0.464 195 Y N 1.172 121.590 120.300 0.196 0.000 2.361 195 Y HA 0.623 5.173 4.550 -0.000 0.000 0.337 195 Y C 0.242 176.235 175.900 0.155 0.000 0.965 195 Y CA -0.460 57.759 58.100 0.198 0.000 1.091 195 Y CB 2.380 41.020 38.460 0.300 0.000 1.182 195 Y HN 0.951 nan 8.280 nan 0.000 0.450 196 S N 1.606 117.402 115.700 0.160 0.000 2.472 196 S HA 0.391 4.861 4.470 -0.000 0.000 0.303 196 S C -0.806 173.751 174.600 -0.071 0.000 1.099 196 S CA -0.834 57.395 58.200 0.048 0.000 1.077 196 S CB 1.326 64.520 63.200 -0.010 0.000 1.031 196 S HN 0.797 nan 8.310 nan 0.000 0.487 197 c N 5.314 123.751 118.600 -0.271 0.000 2.192 197 c HA 0.394 4.964 4.570 -0.000 0.000 0.337 197 c C 0.178 174.013 174.090 -0.424 0.000 1.103 197 c CA -0.336 55.564 56.329 -0.716 0.000 1.581 197 c CB -1.076 40.926 42.510 -0.848 0.000 2.070 197 c HN 0.916 nan 8.230 nan 0.000 0.485 198 Q N 4.204 123.790 119.800 -0.357 0.000 2.303 198 Q HA 0.516 4.856 4.340 -0.000 0.000 0.257 198 Q C -1.102 174.774 176.000 -0.207 0.000 0.941 198 Q CA 0.033 55.709 55.803 -0.212 0.000 0.931 198 Q CB 1.803 30.461 28.738 -0.133 0.000 1.215 198 Q HN 0.733 nan 8.270 nan 0.000 0.437 199 V N 3.689 123.503 119.914 -0.167 0.000 2.638 199 V HA 0.621 4.741 4.120 -0.000 0.000 0.306 199 V C -1.139 174.896 176.094 -0.099 0.000 1.052 199 V CA -0.225 61.984 62.300 -0.151 0.000 0.885 199 V CB 2.194 33.898 31.823 -0.198 0.000 0.999 199 V HN 0.834 nan 8.190 nan 0.000 0.424 200 T N 4.346 118.858 114.554 -0.070 0.000 2.824 200 T HA 0.648 4.998 4.350 -0.000 0.000 0.282 200 T C -1.314 173.392 174.700 0.010 0.000 0.993 200 T CA -0.298 61.783 62.100 -0.032 0.000 0.967 200 T CB 0.727 69.577 68.868 -0.030 0.000 0.960 200 T HN 1.160 nan 8.240 nan 0.000 0.441 201 H N 3.159 122.175 119.070 -0.090 0.000 2.840 201 H HA 0.437 4.993 4.556 -0.000 0.000 0.340 201 H C -0.317 174.990 175.328 -0.035 0.000 1.004 201 H CA -0.264 55.739 56.048 -0.075 0.000 1.288 201 H CB 0.892 30.589 29.762 -0.109 0.000 1.607 201 H HN 0.701 nan 8.280 nan 0.000 0.522 202 E N 3.967 123.933 120.200 -0.390 0.000 2.252 202 E HA -0.245 4.105 4.350 -0.000 0.000 0.218 202 E C 1.054 177.547 176.600 -0.178 0.000 1.253 202 E CA 1.567 57.745 56.400 -0.371 0.000 0.705 202 E CB -1.537 27.854 29.700 -0.516 0.000 1.172 202 E HN 1.222 nan 8.360 nan 0.000 0.369 203 G N -1.095 107.639 108.800 -0.109 0.000 3.206 203 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.217 203 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.217 203 G C 0.396 175.272 174.900 -0.041 0.000 1.350 203 G CA 0.284 45.345 45.100 -0.064 0.000 0.836 203 G HN 0.566 nan 8.290 nan 0.000 0.548 204 S N 1.257 116.938 115.700 -0.032 0.000 2.560 204 S HA 0.519 4.989 4.470 -0.000 0.000 0.284 204 S C 0.198 174.795 174.600 -0.005 0.000 1.327 204 S CA 0.902 59.099 58.200 -0.005 0.000 1.055 204 S CB 1.669 64.882 63.200 0.022 0.000 0.868 204 S HN 0.777 nan 8.310 nan 0.000 0.506 205 T N 2.051 116.596 114.554 -0.016 0.000 2.912 205 T HA 0.683 5.033 4.350 -0.000 0.000 0.288 205 T C -1.182 173.498 174.700 -0.034 0.000 1.030 205 T CA -0.494 61.588 62.100 -0.030 0.000 1.020 205 T CB 0.706 69.553 68.868 -0.034 0.000 1.056 205 T HN 0.429 nan 8.240 nan 0.000 0.480 206 V N 3.371 123.254 119.914 -0.052 0.000 2.823 206 V HA 0.537 4.657 4.120 -0.000 0.000 0.296 206 V C -0.861 175.182 176.094 -0.083 0.000 1.250 206 V CA -0.934 61.331 62.300 -0.058 0.000 0.939 206 V CB 1.889 33.675 31.823 -0.062 0.000 1.062 206 V HN 0.917 nan 8.190 nan 0.000 0.433 207 E N 3.221 123.375 120.200 -0.075 0.000 2.263 207 E HA 0.611 4.961 4.350 -0.000 0.000 0.268 207 E C -1.494 175.059 176.600 -0.077 0.000 0.884 207 E CA -0.803 55.542 56.400 -0.091 0.000 0.766 207 E CB 2.323 31.979 29.700 -0.073 0.000 1.196 207 E HN 0.689 nan 8.360 nan 0.000 0.416 208 K N 2.075 122.416 120.400 -0.099 0.000 2.324 208 K HA 0.427 4.747 4.320 -0.000 0.000 0.253 208 K C -1.206 175.370 176.600 -0.040 0.000 0.932 208 K CA -0.675 55.572 56.287 -0.068 0.000 0.799 208 K CB 2.134 34.588 32.500 -0.077 0.000 1.154 208 K HN 0.488 nan 8.250 nan 0.000 0.425 209 T N -0.451 114.104 114.554 0.002 0.000 2.823 209 T HA 0.494 4.844 4.350 -0.000 0.000 0.279 209 T C -0.694 174.063 174.700 0.095 0.000 0.998 209 T CA -0.829 61.305 62.100 0.056 0.000 0.994 209 T CB 1.725 70.621 68.868 0.047 0.000 0.960 209 T HN 0.203 nan 8.240 nan 0.000 0.448 210 V N 1.392 121.418 119.914 0.186 0.000 2.656 210 V HA 0.805 4.925 4.120 -0.000 0.000 0.307 210 V C -0.812 175.491 176.094 0.348 0.000 1.051 210 V CA -0.739 61.704 62.300 0.238 0.000 0.893 210 V CB 1.744 33.710 31.823 0.239 0.000 0.999 210 V HN 1.285 nan 8.190 nan 0.000 0.426 211 A N 7.200 130.187 122.820 0.279 0.000 2.355 211 A HA 0.860 5.180 4.320 -0.000 0.000 0.317 211 A C -2.590 175.068 177.584 0.124 0.000 1.094 211 A CA -1.830 50.315 52.037 0.179 0.000 0.764 211 A CB 1.637 20.678 19.000 0.070 0.000 1.230 211 A HN 0.619 nan 8.150 nan 0.000 0.448 212 P HA 0.054 nan 4.420 nan 0.000 0.219 212 P C -0.568 176.598 177.300 -0.224 0.000 1.501 212 P CA 0.930 63.506 63.100 -0.873 0.000 1.124 212 P CB -0.601 30.074 31.700 -1.708 0.000 1.848 213 T N 1.461 116.034 114.554 0.031 0.000 3.509 213 T HA 0.249 4.599 4.350 -0.000 0.000 0.330 213 T C 0.390 175.130 174.700 0.066 0.000 0.851 213 T CA -0.394 61.722 62.100 0.028 0.000 1.057 213 T CB 0.934 69.801 68.868 -0.002 0.000 1.023 213 T HN 0.349 nan 8.240 nan 0.000 0.470 214 E N 0.725 120.968 120.200 0.071 0.000 1.669 214 E HA 0.205 4.555 4.350 -0.000 0.000 0.205 214 E C 0.829 177.463 176.600 0.057 0.000 0.997 214 E CA 0.186 56.623 56.400 0.062 0.000 1.175 214 E CB -0.100 29.647 29.700 0.078 0.000 4.216 214 E HN 0.758 nan 8.360 nan 0.000 0.831 215 C N -0.126 119.218 119.300 0.072 0.000 3.067 215 C HA 0.454 4.914 4.460 -0.000 0.000 0.253 215 C C 0.782 175.829 174.990 0.095 0.000 2.490 215 C CA 0.427 59.486 59.018 0.067 0.000 1.025 215 C CB -0.207 27.566 27.740 0.055 0.000 2.542 215 C HN 1.104 nan 8.230 nan 0.000 0.361 216 S N 0.000 115.755 115.700 0.092 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.266 58.200 0.110 0.000 1.107 216 S CB 0.000 63.274 63.200 0.124 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517