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 3ez4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVTVPKLQAM REAGEKIAML TSYDASFAAL LDRANVDVQL IGDSLGNVLQ DATA SEQUENCE GQATTLPVTL DDIAYHTACV ARAQPRGLVV ADLPFGTYGT PADAFASAVK DATA SEQUENCE LMRAGAQMVK LEGGEWLAET VRFLVERAVP VCAHVGLXXX XXXXXXXXXX DATA SEQUENCE XXXXXXGAAQ LLRDARAVEE AGAQLIVLEA VPTLVAAEVT RELSIPTIGI DATA SEQUENCE GAGAECSGQV LVLHDMLGVF PGKRPRFVKD FMQGQPSIFA AVEAYVRAVK DATA SEQUENCE DGSFPGPEHS F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.001 0.000 1.302 2 V N 3.220 123.134 119.914 -0.001 0.000 2.470 2 V HA 0.446 4.566 4.120 -0.000 0.000 0.276 2 V C 0.846 176.938 176.094 -0.003 0.000 1.040 2 V CA 0.071 62.369 62.300 -0.003 0.000 1.008 2 V CB 0.901 32.722 31.823 -0.003 0.000 0.990 2 V HN 0.932 nan 8.190 nan 0.000 0.477 3 T N 1.379 115.930 114.554 -0.004 0.000 2.949 3 T HA 0.504 4.854 4.350 -0.000 0.000 0.287 3 T C 1.050 175.747 174.700 -0.006 0.000 1.034 3 T CA -0.624 61.474 62.100 -0.004 0.000 1.018 3 T CB 1.711 70.576 68.868 -0.004 0.000 1.135 3 T HN 0.071 nan 8.240 nan 0.000 0.532 4 V N 1.663 121.574 119.914 -0.006 0.000 2.282 4 V HA -0.079 4.041 4.120 -0.000 0.000 0.249 4 V C -0.584 175.505 176.094 -0.008 0.000 1.057 4 V CA 1.768 64.064 62.300 -0.007 0.000 1.032 4 V CB -1.748 30.071 31.823 -0.007 0.000 0.645 4 V HN 0.747 nan 8.190 nan 0.000 0.447 5 P HA -0.168 nan 4.420 nan 0.000 0.216 5 P C 1.634 178.929 177.300 -0.008 0.000 1.150 5 P CA 1.416 64.511 63.100 -0.008 0.000 0.837 5 P CB -0.023 31.673 31.700 -0.007 0.000 0.786 6 K N -0.020 120.375 120.400 -0.007 0.000 2.147 6 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 6 K C 1.941 178.535 176.600 -0.009 0.000 1.049 6 K CA 1.148 57.430 56.287 -0.008 0.000 0.936 6 K CB -1.033 31.463 32.500 -0.007 0.000 0.722 6 K HN 0.047 nan 8.250 nan 0.000 0.446 7 L N 0.209 121.426 121.223 -0.010 0.000 2.056 7 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 7 L C 2.644 179.507 176.870 -0.012 0.000 1.078 7 L CA 1.385 56.218 54.840 -0.011 0.000 0.749 7 L CB -0.539 41.513 42.059 -0.011 0.000 0.901 7 L HN 0.314 nan 8.230 nan 0.000 0.433 8 Q N 0.468 120.261 119.800 -0.011 0.000 2.030 8 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 8 Q C 2.201 178.194 176.000 -0.011 0.000 0.986 8 Q CA 2.304 58.100 55.803 -0.012 0.000 0.843 8 Q CB -0.353 28.379 28.738 -0.011 0.000 0.904 8 Q HN 0.425 nan 8.270 nan 0.000 0.420 9 A N -0.238 122.576 122.820 -0.010 0.000 1.978 9 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 9 A C 2.090 179.667 177.584 -0.011 0.000 1.170 9 A CA 1.739 53.770 52.037 -0.010 0.000 0.636 9 A CB -0.568 18.427 19.000 -0.009 0.000 0.810 9 A HN 0.529 nan 8.150 nan 0.000 0.448 10 M N -1.390 118.203 119.600 -0.012 0.000 2.175 10 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 10 M C 2.324 178.616 176.300 -0.014 0.000 1.063 10 M CA 1.750 57.042 55.300 -0.013 0.000 1.119 10 M CB -0.233 32.358 32.600 -0.015 0.000 1.377 10 M HN 0.528 nan 8.290 nan 0.000 0.415 11 R N 0.659 121.150 120.500 -0.014 0.000 2.081 11 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 11 R C 1.804 178.096 176.300 -0.013 0.000 1.131 11 R CA 1.534 57.625 56.100 -0.015 0.000 0.960 11 R CB -0.092 30.199 30.300 -0.015 0.000 0.856 11 R HN 0.310 nan 8.270 nan 0.000 0.436 12 E N 0.530 120.723 120.200 -0.012 0.000 2.077 12 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 12 E C 1.631 178.225 176.600 -0.011 0.000 0.989 12 E CA 1.345 57.739 56.400 -0.011 0.000 0.800 12 E CB -0.235 29.459 29.700 -0.010 0.000 0.746 12 E HN 0.484 nan 8.360 nan 0.000 0.452 13 A N 0.562 123.375 122.820 -0.011 0.000 2.259 13 A HA 0.333 4.653 4.320 -0.000 0.000 0.208 13 A C 1.594 179.171 177.584 -0.012 0.000 1.201 13 A CA 0.726 52.757 52.037 -0.011 0.000 0.824 13 A CB -0.556 18.438 19.000 -0.010 0.000 0.838 13 A HN 0.259 nan 8.150 nan 0.000 0.485 14 G N -0.121 108.671 108.800 -0.013 0.000 2.258 14 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.274 14 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.274 14 G C 0.003 174.893 174.900 -0.016 0.000 1.021 14 G CA 0.649 45.740 45.100 -0.014 0.000 0.798 14 G HN 0.826 nan 8.290 nan 0.000 0.507 15 E N 0.461 120.651 120.200 -0.018 0.000 2.200 15 E HA 0.400 4.750 4.350 -0.000 0.000 0.283 15 E C 0.391 176.976 176.600 -0.025 0.000 1.015 15 E CA -0.932 55.455 56.400 -0.021 0.000 0.819 15 E CB 0.462 30.149 29.700 -0.020 0.000 1.081 15 E HN 0.071 nan 8.360 nan 0.000 0.397 16 K N 3.806 124.187 120.400 -0.031 0.000 2.237 16 K HA 0.273 4.593 4.320 -0.000 0.000 0.270 16 K C 0.026 176.602 176.600 -0.041 0.000 1.015 16 K CA -0.322 55.944 56.287 -0.035 0.000 0.949 16 K CB 0.744 33.221 32.500 -0.039 0.000 0.976 16 K HN 0.533 nan 8.250 nan 0.000 0.472 17 I N 1.610 122.160 120.570 -0.033 0.000 2.331 17 I HA 0.148 4.318 4.170 -0.000 0.000 0.292 17 I C 0.090 176.189 176.117 -0.029 0.000 0.998 17 I CA -0.395 60.889 61.300 -0.027 0.000 1.267 17 I CB 1.445 39.436 38.000 -0.015 0.000 1.386 17 I HN 0.503 nan 8.210 nan 0.000 0.476 18 A N 8.345 131.143 122.820 -0.037 0.000 2.253 18 A HA 0.693 5.013 4.320 -0.000 0.000 0.316 18 A C -0.449 177.179 177.584 0.073 0.000 1.327 18 A CA -0.489 51.531 52.037 -0.029 0.000 0.917 18 A CB 0.618 19.536 19.000 -0.136 0.000 1.162 18 A HN 0.783 nan 8.150 nan 0.000 0.535 19 M N 3.506 123.187 119.600 0.135 0.000 2.528 19 M HA 0.754 5.234 4.480 -0.000 0.000 0.321 19 M C -1.878 174.480 176.300 0.097 0.000 1.153 19 M CA -0.636 54.719 55.300 0.091 0.000 0.951 19 M CB 1.422 34.050 32.600 0.047 0.000 1.705 19 M HN 0.621 nan 8.290 nan 0.000 0.451 20 L N 2.446 123.661 121.223 -0.014 0.000 2.434 20 L HA 0.503 4.843 4.340 -0.000 0.000 0.260 20 L C -0.143 176.637 176.870 -0.150 0.000 0.983 20 L CA -0.877 53.886 54.840 -0.128 0.000 0.820 20 L CB 2.857 44.802 42.059 -0.189 0.000 1.361 20 L HN 0.851 nan 8.230 nan 0.000 0.410 21 T N -0.766 113.675 114.554 -0.188 0.000 2.860 21 T HA 0.403 4.753 4.350 -0.000 0.000 0.299 21 T C -0.080 174.306 174.700 -0.523 0.000 1.045 21 T CA -0.368 61.537 62.100 -0.326 0.000 1.071 21 T CB 1.587 70.298 68.868 -0.262 0.000 0.985 21 T HN 0.516 nan 8.240 nan 0.000 0.537 22 S N 1.189 116.405 115.700 -0.807 0.000 2.548 22 S HA 0.515 4.985 4.470 -0.000 0.000 0.278 22 S C -1.475 172.740 174.600 -0.641 0.000 1.150 22 S CA -0.800 57.042 58.200 -0.597 0.000 0.907 22 S CB 0.768 63.833 63.200 -0.226 0.000 1.108 22 S HN 0.772 nan 8.310 nan 0.000 0.459 23 Y N 1.809 122.153 120.300 0.074 0.000 2.666 23 Y HA 0.323 4.873 4.550 -0.000 0.000 0.260 23 Y C 0.019 176.047 175.900 0.213 0.000 1.089 23 Y CA -0.522 57.633 58.100 0.091 0.000 1.246 23 Y CB 0.443 38.856 38.460 -0.078 0.000 1.353 23 Y HN 0.735 nan 8.280 nan 0.000 0.558 24 D N -1.718 118.846 120.400 0.274 0.000 2.639 24 D HA 0.580 5.220 4.640 -0.000 0.000 0.271 24 D C 0.660 177.048 176.300 0.146 0.000 1.254 24 D CA -0.417 53.715 54.000 0.220 0.000 0.810 24 D CB 0.970 41.939 40.800 0.282 0.000 1.351 24 D HN -0.100 nan 8.370 nan 0.000 0.427 25 A N 0.313 123.181 122.820 0.081 0.000 1.929 25 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 25 A C 1.926 179.524 177.584 0.024 0.000 1.176 25 A CA 1.733 53.792 52.037 0.035 0.000 0.628 25 A CB -0.963 18.040 19.000 0.004 0.000 0.816 25 A HN 0.438 nan 8.150 nan 0.000 0.444 26 S N -0.556 115.148 115.700 0.007 0.000 2.345 26 S HA -0.083 4.387 4.470 -0.000 0.000 0.220 26 S C 1.599 176.109 174.600 -0.150 0.000 1.031 26 S CA 1.483 59.619 58.200 -0.106 0.000 0.996 26 S CB -0.555 62.521 63.200 -0.206 0.000 0.882 26 S HN 0.535 nan 8.310 nan 0.000 0.445 27 F N 2.008 121.970 119.950 0.019 0.000 2.234 27 F HA -0.004 4.523 4.527 -0.000 0.000 0.299 27 F C 2.525 178.320 175.800 -0.008 0.000 1.087 27 F CA 0.607 58.608 58.000 0.002 0.000 1.340 27 F CB -0.787 38.205 39.000 -0.014 0.000 1.031 27 F HN 0.167 nan 8.300 nan 0.000 0.500 28 A N 0.164 123.073 122.820 0.149 0.000 1.908 28 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 28 A C 2.442 180.056 177.584 0.050 0.000 1.181 28 A CA 1.925 54.005 52.037 0.073 0.000 0.627 28 A CB -1.287 17.740 19.000 0.045 0.000 0.818 28 A HN 0.311 nan 8.150 nan 0.000 0.445 29 A N -0.564 122.274 122.820 0.029 0.000 1.898 29 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 29 A C 2.225 179.831 177.584 0.036 0.000 1.181 29 A CA 1.499 53.544 52.037 0.014 0.000 0.620 29 A CB -0.615 18.375 19.000 -0.018 0.000 0.819 29 A HN 0.637 nan 8.150 nan 0.000 0.442 30 L N -0.909 120.340 121.223 0.043 0.000 2.017 30 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 30 L C 2.277 179.252 176.870 0.175 0.000 1.073 30 L CA 1.352 56.263 54.840 0.117 0.000 0.745 30 L CB -0.280 41.829 42.059 0.082 0.000 0.894 30 L HN 0.289 nan 8.230 nan 0.000 0.432 31 L N 0.086 121.385 121.223 0.127 0.000 2.042 31 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 31 L C 2.196 179.113 176.870 0.077 0.000 1.076 31 L CA 1.995 56.886 54.840 0.085 0.000 0.749 31 L CB -1.051 41.037 42.059 0.048 0.000 0.893 31 L HN 0.381 nan 8.230 nan 0.000 0.432 32 D N -0.970 119.473 120.400 0.071 0.000 2.144 32 D HA -0.182 4.458 4.640 -0.000 0.000 0.200 32 D C 2.435 178.787 176.300 0.085 0.000 0.978 32 D CA 0.789 54.823 54.000 0.057 0.000 0.833 32 D CB 0.055 40.877 40.800 0.037 0.000 0.961 32 D HN 0.096 nan 8.370 nan 0.000 0.470 33 R N -0.271 120.306 120.500 0.130 0.000 2.096 33 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 33 R C 1.629 178.138 176.300 0.349 0.000 1.127 33 R CA 1.280 57.498 56.100 0.198 0.000 0.968 33 R CB -0.157 30.238 30.300 0.158 0.000 0.861 33 R HN 0.135 nan 8.270 nan 0.000 0.440 34 A N 0.344 123.342 122.820 0.296 0.000 2.259 34 A HA 0.048 4.368 4.320 -0.000 0.000 0.208 34 A C -0.063 177.519 177.584 -0.002 0.000 1.201 34 A CA 0.446 52.502 52.037 0.031 0.000 0.824 34 A CB -0.477 18.383 19.000 -0.234 0.000 0.838 34 A HN 0.692 nan 8.150 nan 0.000 0.485 35 N N -1.491 117.234 118.700 0.041 0.000 2.754 35 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 35 N C -0.494 175.015 175.510 -0.002 0.000 1.093 35 N CA 0.327 53.387 53.050 0.017 0.000 0.699 35 N CB -1.644 36.847 38.487 0.006 0.000 1.016 35 N HN 0.212 nan 8.380 nan 0.000 0.552 36 V N 0.910 120.830 119.914 0.009 0.000 2.557 36 V HA -0.096 4.024 4.120 -0.000 0.000 0.301 36 V C 1.453 177.551 176.094 0.008 0.000 1.026 36 V CA 0.529 62.837 62.300 0.014 0.000 1.137 36 V CB 0.745 32.582 31.823 0.023 0.000 0.917 36 V HN 0.285 nan 8.190 nan 0.000 0.484 37 D N 3.251 123.653 120.400 0.003 0.000 2.123 37 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 37 D C 0.382 176.682 176.300 0.000 0.000 0.976 37 D CA 1.271 55.270 54.000 -0.001 0.000 0.831 37 D CB 0.366 41.162 40.800 -0.007 0.000 0.974 37 D HN 0.404 nan 8.370 nan 0.000 0.469 38 V N 1.114 121.030 119.914 0.003 0.000 2.638 38 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 38 V C -0.567 175.520 176.094 -0.012 0.000 1.052 38 V CA -0.787 61.510 62.300 -0.004 0.000 0.885 38 V CB 2.390 34.211 31.823 -0.004 0.000 0.999 38 V HN -0.097 nan 8.190 nan 0.000 0.424 39 Q N 3.430 123.216 119.800 -0.023 0.000 2.322 39 Q HA 0.624 4.964 4.340 -0.000 0.000 0.265 39 Q C -1.305 174.661 176.000 -0.057 0.000 0.985 39 Q CA -0.825 54.948 55.803 -0.050 0.000 0.849 39 Q CB 2.894 31.606 28.738 -0.045 0.000 1.274 39 Q HN 0.582 nan 8.270 nan 0.000 0.449 40 L N 3.860 125.030 121.223 -0.089 0.000 2.298 40 L HA 0.446 4.786 4.340 -0.000 0.000 0.284 40 L C -1.253 175.556 176.870 -0.102 0.000 1.013 40 L CA -0.369 54.432 54.840 -0.065 0.000 0.824 40 L CB 1.091 43.126 42.059 -0.039 0.000 1.221 40 L HN 0.539 nan 8.230 nan 0.000 0.418 41 I N 5.956 126.512 120.570 -0.023 0.000 2.256 41 I HA 0.452 4.622 4.170 -0.000 0.000 0.294 41 I C 0.945 177.140 176.117 0.130 0.000 1.127 41 I CA 0.299 61.630 61.300 0.052 0.000 1.247 41 I CB 0.441 38.508 38.000 0.111 0.000 1.460 41 I HN 0.725 nan 8.210 nan 0.000 0.511 42 G N 2.944 111.857 108.800 0.188 0.000 2.434 42 G HA2 0.319 4.279 3.960 -0.000 0.000 0.330 42 G HA3 0.319 4.279 3.960 -0.000 0.000 0.330 42 G C 0.504 175.522 174.900 0.197 0.000 1.155 42 G CA -0.499 44.713 45.100 0.187 0.000 0.917 42 G HN 0.649 nan 8.290 nan 0.000 0.493 43 D N -0.601 119.884 120.400 0.141 0.000 2.392 43 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 43 D C 2.172 178.494 176.300 0.037 0.000 1.003 43 D CA 0.965 55.020 54.000 0.092 0.000 0.917 43 D CB -0.239 40.622 40.800 0.103 0.000 0.890 43 D HN 0.328 nan 8.370 nan 0.000 0.532 44 S N 0.867 116.605 115.700 0.064 0.000 2.441 44 S HA -0.279 4.191 4.470 -0.000 0.000 0.242 44 S C 2.003 176.502 174.600 -0.168 0.000 1.018 44 S CA 1.141 59.345 58.200 0.007 0.000 0.988 44 S CB -1.048 62.214 63.200 0.103 0.000 0.778 44 S HN 0.510 nan 8.310 nan 0.000 0.498 45 L N 1.168 122.217 121.223 -0.290 0.000 2.187 45 L HA 0.221 4.561 4.340 -0.000 0.000 0.213 45 L C 2.293 178.947 176.870 -0.360 0.000 1.100 45 L CA 1.649 56.108 54.840 -0.636 0.000 0.765 45 L CB -1.653 39.948 42.059 -0.763 0.000 0.904 45 L HN 0.226 nan 8.230 nan 0.000 0.437 46 G N 0.106 108.793 108.800 -0.190 0.000 2.440 46 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 46 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 46 G C 1.271 176.083 174.900 -0.145 0.000 1.154 46 G CA 1.260 46.286 45.100 -0.125 0.000 0.767 46 G HN 0.636 nan 8.290 nan 0.000 0.552 47 N N -0.027 118.572 118.700 -0.168 0.000 2.182 47 N HA -0.010 4.730 4.740 -0.000 0.000 0.186 47 N C 2.334 177.693 175.510 -0.251 0.000 1.036 47 N CA 1.624 54.565 53.050 -0.182 0.000 0.850 47 N CB -0.238 38.147 38.487 -0.169 0.000 1.010 47 N HN 0.280 nan 8.380 nan 0.000 0.432 48 V N -0.811 118.895 119.914 -0.347 0.000 2.488 48 V HA 0.034 4.154 4.120 -0.000 0.000 0.246 48 V C 1.693 177.484 176.094 -0.504 0.000 1.046 48 V CA 1.305 63.321 62.300 -0.474 0.000 1.053 48 V CB -0.741 30.701 31.823 -0.634 0.000 0.679 48 V HN 0.211 nan 8.190 nan 0.000 0.458 49 L N -0.580 120.343 121.223 -0.501 0.000 2.200 49 L HA 0.114 4.454 4.340 -0.000 0.000 0.200 49 L C 2.773 179.536 176.870 -0.179 0.000 1.072 49 L CA 1.040 55.673 54.840 -0.346 0.000 0.787 49 L CB -0.410 41.405 42.059 -0.406 0.000 0.957 49 L HN 0.268 nan 8.230 nan 0.000 0.459 50 Q N 0.070 119.770 119.800 -0.168 0.000 2.392 50 Q HA 0.125 4.465 4.340 -0.000 0.000 0.203 50 Q C 1.130 177.084 176.000 -0.077 0.000 0.917 50 Q CA 0.537 56.287 55.803 -0.088 0.000 0.939 50 Q CB 0.537 29.234 28.738 -0.068 0.000 1.063 50 Q HN 0.574 nan 8.270 nan 0.000 0.516 51 G N 1.557 110.295 108.800 -0.103 0.000 2.198 51 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 51 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 51 G C -0.071 174.791 174.900 -0.062 0.000 1.025 51 G CA 0.074 45.129 45.100 -0.076 0.000 0.769 51 G HN 0.184 nan 8.290 nan 0.000 0.507 52 Q N -0.903 118.854 119.800 -0.073 0.000 2.227 52 Q HA 0.659 4.999 4.340 -0.000 0.000 0.245 52 Q C 1.558 177.520 176.000 -0.064 0.000 0.926 52 Q CA 0.087 55.855 55.803 -0.058 0.000 0.895 52 Q CB 1.388 30.093 28.738 -0.055 0.000 1.230 52 Q HN 0.488 nan 8.270 nan 0.000 0.450 53 A N 2.029 124.818 122.820 -0.052 0.000 1.908 53 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 53 A C 1.167 178.714 177.584 -0.060 0.000 1.181 53 A CA 2.139 54.145 52.037 -0.052 0.000 0.627 53 A CB -0.233 18.743 19.000 -0.040 0.000 0.818 53 A HN 0.788 nan 8.150 nan 0.000 0.445 54 T N -5.410 109.106 114.554 -0.064 0.000 2.858 54 T HA 0.438 4.788 4.350 -0.000 0.000 0.285 54 T C 0.719 175.377 174.700 -0.069 0.000 1.052 54 T CA 0.385 62.442 62.100 -0.071 0.000 1.009 54 T CB 1.279 70.094 68.868 -0.088 0.000 1.241 54 T HN 0.372 nan 8.240 nan 0.000 0.542 55 T N -0.755 113.759 114.554 -0.068 0.000 3.081 55 T HA 0.221 4.571 4.350 -0.000 0.000 0.250 55 T C 1.946 176.627 174.700 -0.033 0.000 1.100 55 T CA -0.083 61.991 62.100 -0.043 0.000 1.038 55 T CB -0.550 68.308 68.868 -0.017 0.000 0.962 55 T HN 0.494 nan 8.240 nan 0.000 0.516 56 L N 0.877 122.045 121.223 -0.091 0.000 2.127 56 L HA 0.014 4.354 4.340 -0.000 0.000 0.211 56 L C -0.426 176.456 176.870 0.021 0.000 1.089 56 L CA 1.201 55.981 54.840 -0.099 0.000 0.757 56 L CB -1.644 40.255 42.059 -0.266 0.000 0.899 56 L HN 0.270 nan 8.230 nan 0.000 0.434 57 P HA -0.051 nan 4.420 nan 0.000 0.226 57 P C 0.395 177.722 177.300 0.046 0.000 1.153 57 P CA 0.534 63.648 63.100 0.024 0.000 0.777 57 P CB 0.045 31.744 31.700 -0.002 0.000 0.794 58 V N 1.172 121.118 119.914 0.052 0.000 2.529 58 V HA 0.069 4.189 4.120 -0.000 0.000 0.292 58 V C 1.066 177.218 176.094 0.097 0.000 1.028 58 V CA 0.380 62.720 62.300 0.068 0.000 1.074 58 V CB -0.020 31.843 31.823 0.066 0.000 0.958 58 V HN 0.216 nan 8.190 nan 0.000 0.481 59 T N 2.490 117.096 114.554 0.088 0.000 2.948 59 T HA 0.473 4.823 4.350 -0.000 0.000 0.285 59 T C 0.820 175.578 174.700 0.096 0.000 1.019 59 T CA -0.733 61.418 62.100 0.085 0.000 1.013 59 T CB 1.488 70.392 68.868 0.060 0.000 1.117 59 T HN 0.255 nan 8.240 nan 0.000 0.533 60 L N 0.752 122.025 121.223 0.084 0.000 2.042 60 L HA -0.026 4.314 4.340 -0.000 0.000 0.210 60 L C 1.949 178.872 176.870 0.088 0.000 1.076 60 L CA 2.012 56.903 54.840 0.086 0.000 0.749 60 L CB -1.060 41.038 42.059 0.065 0.000 0.893 60 L HN 0.734 nan 8.230 nan 0.000 0.432 61 D N -0.409 120.034 120.400 0.072 0.000 2.144 61 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 61 D C 1.793 178.160 176.300 0.111 0.000 0.984 61 D CA 1.289 55.333 54.000 0.073 0.000 0.834 61 D CB -0.215 40.608 40.800 0.038 0.000 0.955 61 D HN 0.407 nan 8.370 nan 0.000 0.465 62 D N 0.376 120.848 120.400 0.120 0.000 2.092 62 D HA -0.131 4.509 4.640 -0.000 0.000 0.193 62 D C 2.184 178.669 176.300 0.309 0.000 0.994 62 D CA 0.518 54.639 54.000 0.201 0.000 0.828 62 D CB -0.177 40.732 40.800 0.182 0.000 0.963 62 D HN 0.179 nan 8.370 nan 0.000 0.450 63 I N 1.192 121.899 120.570 0.230 0.000 2.226 63 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 63 I C 2.470 178.705 176.117 0.196 0.000 1.100 63 I CA 0.678 62.114 61.300 0.225 0.000 1.374 63 I CB -1.265 36.831 38.000 0.159 0.000 1.057 63 I HN -0.115 nan 8.210 nan 0.000 0.413 64 A N 0.013 122.924 122.820 0.151 0.000 1.933 64 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 64 A C 2.357 180.011 177.584 0.117 0.000 1.175 64 A CA 1.369 53.473 52.037 0.111 0.000 0.628 64 A CB -1.026 18.025 19.000 0.085 0.000 0.814 64 A HN 0.474 nan 8.150 nan 0.000 0.444 65 Y N 0.191 120.489 120.300 -0.004 0.000 2.145 65 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 65 Y C 2.506 178.340 175.900 -0.111 0.000 1.145 65 Y CA 2.212 60.254 58.100 -0.096 0.000 1.148 65 Y CB -0.415 37.931 38.460 -0.190 0.000 0.981 65 Y HN 0.484 nan 8.280 nan 0.000 0.507 66 H N -1.180 117.931 119.070 0.070 0.000 2.423 66 H HA -0.083 4.473 4.556 -0.000 0.000 0.297 66 H C 2.094 177.419 175.328 -0.005 0.000 1.075 66 H CA 1.719 57.772 56.048 0.009 0.000 1.342 66 H CB -0.484 29.391 29.762 0.188 0.000 1.395 66 H HN 0.368 nan 8.280 nan 0.000 0.530 67 T N 1.040 115.667 114.554 0.122 0.000 2.708 67 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 67 T C 2.375 177.075 174.700 0.001 0.000 1.037 67 T CA 1.283 63.420 62.100 0.062 0.000 1.146 67 T CB -0.405 68.500 68.868 0.062 0.000 0.865 67 T HN 0.441 nan 8.240 nan 0.000 0.435 68 A N 0.741 123.538 122.820 -0.038 0.000 1.908 68 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 68 A C 2.730 180.252 177.584 -0.102 0.000 1.181 68 A CA 1.735 53.731 52.037 -0.068 0.000 0.627 68 A CB -1.435 17.521 19.000 -0.072 0.000 0.818 68 A HN 0.649 nan 8.150 nan 0.000 0.445 69 C N -1.324 117.869 119.300 -0.179 0.000 2.413 69 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 69 C C 2.731 177.697 174.990 -0.040 0.000 1.228 69 C CA 1.170 60.104 59.018 -0.140 0.000 1.731 69 C CB -1.407 26.227 27.740 -0.177 0.000 2.042 69 C HN 0.475 nan 8.230 nan 0.000 0.468 70 V N 1.357 121.268 119.914 -0.005 0.000 2.343 70 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 70 V C 2.684 178.777 176.094 -0.001 0.000 1.051 70 V CA 2.290 64.597 62.300 0.012 0.000 1.036 70 V CB -1.258 30.576 31.823 0.018 0.000 0.654 70 V HN 0.624 nan 8.190 nan 0.000 0.451 71 A N -0.243 122.572 122.820 -0.008 0.000 2.015 71 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 71 A C 2.326 179.904 177.584 -0.011 0.000 1.163 71 A CA 1.687 53.720 52.037 -0.008 0.000 0.646 71 A CB -0.513 18.482 19.000 -0.008 0.000 0.806 71 A HN 0.485 nan 8.150 nan 0.000 0.448 72 R N -0.355 120.134 120.500 -0.018 0.000 2.189 72 R HA 0.081 4.421 4.340 -0.000 0.000 0.218 72 R C 1.920 178.212 176.300 -0.013 0.000 1.074 72 R CA 1.040 57.129 56.100 -0.018 0.000 0.991 72 R CB -0.320 29.962 30.300 -0.029 0.000 0.883 72 R HN 0.403 nan 8.270 nan 0.000 0.457 73 A N 0.233 123.048 122.820 -0.008 0.000 2.168 73 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 73 A C 0.306 177.888 177.584 -0.004 0.000 1.152 73 A CA 0.579 52.613 52.037 -0.005 0.000 0.716 73 A CB -0.122 18.880 19.000 0.003 0.000 0.794 73 A HN 0.525 nan 8.150 nan 0.000 0.465 74 Q N -1.241 118.557 119.800 -0.004 0.000 2.459 74 Q HA -0.126 4.214 4.340 -0.000 0.000 0.322 74 Q C -2.237 173.764 176.000 0.000 0.000 1.427 74 Q CA 0.451 56.252 55.803 -0.003 0.000 0.861 74 Q CB -1.665 27.071 28.738 -0.005 0.000 1.137 74 Q HN 0.590 nan 8.270 nan 0.000 0.394 75 P HA 0.063 nan 4.420 nan 0.000 0.274 75 P C 0.236 177.538 177.300 0.004 0.000 1.231 75 P CA -0.046 63.057 63.100 0.006 0.000 0.790 75 P CB 0.593 32.297 31.700 0.007 0.000 0.951 76 R N 0.751 121.254 120.500 0.007 0.000 2.153 76 R HA 0.093 4.433 4.340 -0.000 0.000 0.218 76 R C 1.465 177.767 176.300 0.004 0.000 1.072 76 R CA 0.577 56.680 56.100 0.005 0.000 0.990 76 R CB -0.493 29.811 30.300 0.006 0.000 0.889 76 R HN 0.593 nan 8.270 nan 0.000 0.452 77 G N 1.225 110.028 108.800 0.005 0.000 2.664 77 G HA2 0.163 4.123 3.960 -0.000 0.000 0.242 77 G HA3 0.163 4.123 3.960 -0.000 0.000 0.242 77 G C -0.627 174.272 174.900 -0.001 0.000 1.225 77 G CA -0.555 44.546 45.100 0.002 0.000 0.849 77 G HN 0.031 nan 8.290 nan 0.000 0.581 78 L N 1.003 122.225 121.223 -0.003 0.000 2.367 78 L HA 0.365 4.705 4.340 -0.000 0.000 0.275 78 L C 0.144 177.010 176.870 -0.006 0.000 1.129 78 L CA 0.033 54.871 54.840 -0.004 0.000 0.839 78 L CB 1.366 43.422 42.059 -0.005 0.000 1.133 78 L HN 0.182 nan 8.230 nan 0.000 0.453 79 V N 6.420 126.331 119.914 -0.004 0.000 2.364 79 V HA 0.363 4.483 4.120 -0.000 0.000 0.272 79 V C -0.139 175.954 176.094 -0.001 0.000 1.036 79 V CA -0.550 61.747 62.300 -0.004 0.000 0.880 79 V CB 1.294 33.116 31.823 -0.001 0.000 0.991 79 V HN 0.521 nan 8.190 nan 0.000 0.460 80 V N 4.330 124.243 119.914 -0.002 0.000 2.459 80 V HA 0.836 4.956 4.120 -0.000 0.000 0.295 80 V C 0.297 176.400 176.094 0.015 0.000 1.029 80 V CA -0.481 61.821 62.300 0.004 0.000 0.874 80 V CB 1.792 33.614 31.823 -0.002 0.000 0.985 80 V HN 0.941 nan 8.190 nan 0.000 0.438 81 A N 2.946 125.782 122.820 0.026 0.000 2.343 81 A HA 0.703 5.023 4.320 -0.000 0.000 0.316 81 A C -0.736 176.878 177.584 0.051 0.000 1.104 81 A CA -0.663 51.403 52.037 0.048 0.000 0.768 81 A CB 0.841 19.872 19.000 0.053 0.000 1.213 81 A HN 0.749 nan 8.150 nan 0.000 0.456 82 D N 1.717 122.163 120.400 0.077 0.000 2.425 82 D HA 0.237 4.876 4.640 -0.000 0.000 0.247 82 D C 0.085 176.439 176.300 0.089 0.000 1.147 82 D CA 0.527 54.578 54.000 0.086 0.000 0.879 82 D CB 0.681 41.556 40.800 0.125 0.000 1.179 82 D HN 0.425 nan 8.370 nan 0.000 0.456 83 L N 5.336 126.594 121.223 0.058 0.000 2.433 83 L HA 0.185 4.525 4.340 -0.000 0.000 0.275 83 L C -1.772 175.249 176.870 0.252 0.000 1.128 83 L CA -1.469 53.444 54.840 0.121 0.000 0.875 83 L CB 0.356 42.440 42.059 0.043 0.000 1.171 83 L HN 0.161 nan 8.230 nan 0.000 0.463 84 P HA 0.002 nan 4.420 nan 0.000 0.274 84 P C -0.422 177.043 177.300 0.275 0.000 1.256 84 P CA -0.555 62.696 63.100 0.252 0.000 0.795 84 P CB 0.492 32.304 31.700 0.186 0.000 1.038 85 F N 0.878 120.891 119.950 0.105 0.000 2.629 85 F HA 0.268 4.795 4.527 -0.000 0.000 0.377 85 F C 1.439 177.211 175.800 -0.047 0.000 1.101 85 F CA 1.871 59.870 58.000 -0.001 0.000 1.301 85 F CB -0.364 38.631 39.000 -0.008 0.000 1.062 85 F HN 0.719 nan 8.300 nan 0.000 0.583 86 G N 3.107 111.277 108.800 -1.050 0.000 2.199 86 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 86 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 86 G C 0.734 175.413 174.900 -0.368 0.000 0.982 86 G CA 0.629 45.235 45.100 -0.822 0.000 0.632 86 G HN 1.389 nan 8.290 nan 0.000 0.529 87 T N -2.111 112.329 114.554 -0.190 0.000 3.105 87 T HA 0.473 4.823 4.350 -0.000 0.000 0.253 87 T C 0.879 175.670 174.700 0.151 0.000 1.047 87 T CA 1.047 63.157 62.100 0.018 0.000 0.944 87 T CB -0.168 68.769 68.868 0.116 0.000 1.016 87 T HN 1.336 nan 8.240 nan 0.000 0.544 88 Y N -1.798 118.500 120.300 -0.005 0.000 2.720 88 Y HA 0.751 5.301 4.550 -0.000 0.000 0.264 88 Y C 1.254 177.213 175.900 0.099 0.000 0.989 88 Y CA -1.760 56.367 58.100 0.045 0.000 1.100 88 Y CB 0.020 38.516 38.460 0.060 0.000 1.196 88 Y HN -0.044 nan 8.280 nan 0.000 0.631 89 G N 0.812 109.615 108.800 0.004 0.000 2.511 89 G HA2 0.147 4.107 3.960 -0.000 0.000 0.217 89 G HA3 0.147 4.107 3.960 -0.000 0.000 0.217 89 G C 0.522 175.461 174.900 0.065 0.000 1.133 89 G CA 1.049 46.149 45.100 0.001 0.000 0.792 89 G HN 0.520 nan 8.290 nan 0.000 0.539 90 T N -3.947 110.635 114.554 0.047 0.000 2.916 90 T HA 0.566 4.916 4.350 -0.000 0.000 0.292 90 T C -2.261 172.405 174.700 -0.057 0.000 1.055 90 T CA -1.668 60.432 62.100 -0.000 0.000 1.009 90 T CB 2.667 71.505 68.868 -0.050 0.000 1.118 90 T HN -0.204 nan 8.240 nan 0.000 0.497 91 P HA -0.010 nan 4.420 nan 0.000 0.216 91 P C 1.658 178.632 177.300 -0.544 0.000 1.150 91 P CA 1.492 64.291 63.100 -0.501 0.000 0.837 91 P CB -0.264 30.849 31.700 -0.977 0.000 0.786 92 A N -0.009 122.541 122.820 -0.451 0.000 1.902 92 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 92 A C 2.065 179.724 177.584 0.125 0.000 1.181 92 A CA 1.960 53.970 52.037 -0.046 0.000 0.623 92 A CB -1.378 17.625 19.000 0.006 0.000 0.818 92 A HN 0.103 nan 8.150 nan 0.000 0.443 93 D N 0.137 120.567 120.400 0.051 0.000 2.117 93 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 93 D C 2.285 178.660 176.300 0.124 0.000 0.987 93 D CA 1.500 55.546 54.000 0.077 0.000 0.829 93 D CB -0.402 40.423 40.800 0.041 0.000 0.961 93 D HN 0.425 nan 8.370 nan 0.000 0.460 94 A N 0.826 123.735 122.820 0.148 0.000 1.908 94 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 94 A C 2.082 179.800 177.584 0.223 0.000 1.181 94 A CA 1.173 53.326 52.037 0.193 0.000 0.627 94 A CB -0.971 18.138 19.000 0.182 0.000 0.818 94 A HN 0.237 nan 8.150 nan 0.000 0.445 95 F N 0.892 120.928 119.950 0.143 0.000 2.113 95 F HA -0.010 4.517 4.527 -0.000 0.000 0.297 95 F C 2.534 178.403 175.800 0.115 0.000 1.103 95 F CA 1.022 59.129 58.000 0.179 0.000 1.248 95 F CB -0.634 38.572 39.000 0.342 0.000 0.999 95 F HN 0.242 nan 8.300 nan 0.000 0.475 96 A N -0.626 122.216 122.820 0.036 0.000 1.933 96 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 96 A C 2.367 179.902 177.584 -0.082 0.000 1.175 96 A CA 2.056 54.041 52.037 -0.086 0.000 0.628 96 A CB -1.213 17.800 19.000 0.022 0.000 0.814 96 A HN 0.441 nan 8.150 nan 0.000 0.444 97 S N -0.121 115.578 115.700 -0.002 0.000 2.355 97 S HA -0.007 4.463 4.470 -0.000 0.000 0.222 97 S C 2.358 176.948 174.600 -0.017 0.000 1.031 97 S CA 1.139 59.347 58.200 0.014 0.000 0.993 97 S CB -0.527 62.718 63.200 0.074 0.000 0.859 97 S HN 0.806 nan 8.310 nan 0.000 0.453 98 A N 1.287 124.092 122.820 -0.025 0.000 1.908 98 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 98 A C 2.352 179.873 177.584 -0.106 0.000 1.181 98 A CA 1.591 53.605 52.037 -0.038 0.000 0.627 98 A CB -1.047 17.959 19.000 0.010 0.000 0.818 98 A HN 0.324 nan 8.150 nan 0.000 0.445 99 V N 0.296 120.062 119.914 -0.247 0.000 2.287 99 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 99 V C 2.581 178.594 176.094 -0.134 0.000 1.053 99 V CA 2.570 64.704 62.300 -0.275 0.000 1.027 99 V CB -0.673 30.863 31.823 -0.479 0.000 0.646 99 V HN 0.748 nan 8.190 nan 0.000 0.447 100 K N -0.206 120.134 120.400 -0.100 0.000 2.063 100 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 100 K C 2.043 178.632 176.600 -0.018 0.000 1.048 100 K CA 1.718 57.979 56.287 -0.043 0.000 0.928 100 K CB -0.228 32.259 32.500 -0.021 0.000 0.713 100 K HN 0.431 nan 8.250 nan 0.000 0.442 101 L N 0.082 121.298 121.223 -0.013 0.000 2.156 101 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 101 L C 2.551 179.420 176.870 -0.002 0.000 1.095 101 L CA 0.948 55.792 54.840 0.007 0.000 0.770 101 L CB -0.296 41.775 42.059 0.020 0.000 0.914 101 L HN 0.299 nan 8.230 nan 0.000 0.439 102 M N -0.903 118.685 119.600 -0.021 0.000 2.254 102 M HA -0.104 4.376 4.480 -0.000 0.000 0.265 102 M C 2.383 178.673 176.300 -0.016 0.000 1.066 102 M CA 1.345 56.635 55.300 -0.017 0.000 1.123 102 M CB -0.268 32.319 32.600 -0.023 0.000 1.388 102 M HN 0.143 nan 8.290 nan 0.000 0.425 103 R N 0.361 120.846 120.500 -0.024 0.000 2.096 103 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 103 R C 2.094 178.390 176.300 -0.007 0.000 1.127 103 R CA 1.532 57.622 56.100 -0.017 0.000 0.968 103 R CB -0.509 29.779 30.300 -0.020 0.000 0.861 103 R HN 0.338 nan 8.270 nan 0.000 0.440 104 A N -0.211 122.608 122.820 -0.001 0.000 2.206 104 A HA 0.150 4.470 4.320 -0.000 0.000 0.211 104 A C 1.456 179.041 177.584 0.001 0.000 1.158 104 A CA 1.177 53.217 52.037 0.004 0.000 0.761 104 A CB 0.086 19.096 19.000 0.017 0.000 0.801 104 A HN 0.501 nan 8.150 nan 0.000 0.473 105 G N -2.632 106.168 108.800 0.001 0.000 2.260 105 G HA2 0.218 4.178 3.960 -0.000 0.000 0.179 105 G HA3 0.218 4.178 3.960 -0.000 0.000 0.179 105 G C 0.393 175.296 174.900 0.004 0.000 1.002 105 G CA -0.015 45.085 45.100 0.001 0.000 0.677 105 G HN 1.396 nan 8.290 nan 0.000 0.486 106 A N 0.167 122.992 122.820 0.007 0.000 2.498 106 A HA 0.599 4.919 4.320 -0.000 0.000 0.239 106 A C 1.070 178.656 177.584 0.004 0.000 1.068 106 A CA 1.200 53.242 52.037 0.008 0.000 0.766 106 A CB 0.279 19.287 19.000 0.013 0.000 1.003 106 A HN 0.476 nan 8.150 nan 0.000 0.497 107 Q N 0.332 120.134 119.800 0.004 0.000 2.352 107 Q HA 0.360 4.700 4.340 -0.000 0.000 0.212 107 Q C 0.062 176.064 176.000 0.003 0.000 0.888 107 Q CA 0.364 56.168 55.803 0.003 0.000 0.934 107 Q CB 0.513 29.252 28.738 0.001 0.000 1.093 107 Q HN 0.813 nan 8.270 nan 0.000 0.523 108 M N 0.665 120.267 119.600 0.003 0.000 2.471 108 M HA 0.371 4.851 4.480 -0.000 0.000 0.284 108 M C -1.876 174.425 176.300 0.002 0.000 1.203 108 M CA -0.912 54.390 55.300 0.002 0.000 0.915 108 M CB 2.115 34.714 32.600 -0.002 0.000 1.734 108 M HN -0.091 nan 8.290 nan 0.000 0.485 109 V N 0.585 120.498 119.914 -0.002 0.000 2.815 109 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 109 V C -1.159 174.921 176.094 -0.024 0.000 1.064 109 V CA -0.749 61.546 62.300 -0.008 0.000 0.952 109 V CB 1.855 33.671 31.823 -0.012 0.000 1.020 109 V HN 0.975 nan 8.190 nan 0.000 0.439 110 K N 2.546 122.934 120.400 -0.021 0.000 2.274 110 K HA 0.752 5.072 4.320 -0.000 0.000 0.262 110 K C -1.836 174.710 176.600 -0.090 0.000 0.961 110 K CA -0.680 55.594 56.287 -0.021 0.000 0.833 110 K CB 1.539 34.063 32.500 0.041 0.000 1.102 110 K HN 0.711 nan 8.250 nan 0.000 0.436 111 L N 3.449 124.574 121.223 -0.164 0.000 2.349 111 L HA 0.361 4.701 4.340 -0.000 0.000 0.278 111 L C -0.453 176.310 176.870 -0.178 0.000 0.996 111 L CA -0.347 54.242 54.840 -0.418 0.000 0.825 111 L CB 1.765 43.451 42.059 -0.621 0.000 1.243 111 L HN 0.670 nan 8.230 nan 0.000 0.412 112 E N 2.264 122.445 120.200 -0.033 0.000 2.227 112 E HA 0.690 5.040 4.350 -0.000 0.000 0.282 112 E C -0.189 176.517 176.600 0.176 0.000 1.015 112 E CA -0.221 56.202 56.400 0.038 0.000 0.823 112 E CB 1.081 30.704 29.700 -0.127 0.000 1.081 112 E HN 0.762 nan 8.360 nan 0.000 0.396 113 G N 1.810 110.677 108.800 0.112 0.000 2.353 113 G HA2 0.323 4.283 3.960 -0.000 0.000 0.308 113 G HA3 0.323 4.283 3.960 -0.000 0.000 0.308 113 G C -0.377 174.549 174.900 0.043 0.000 1.418 113 G CA -0.483 44.733 45.100 0.194 0.000 0.966 113 G HN 0.744 nan 8.290 nan 0.000 0.638 114 G N -1.264 107.607 108.800 0.119 0.000 2.695 114 G HA2 0.542 4.501 3.960 -0.000 0.000 0.213 114 G HA3 0.542 4.501 3.960 -0.000 0.000 0.213 114 G C 0.843 175.716 174.900 -0.045 0.000 1.406 114 G CA 0.717 45.862 45.100 0.076 0.000 1.049 114 G HN 0.752 nan 8.290 nan 0.000 0.573 115 E N -0.165 120.067 120.200 0.054 0.000 2.136 115 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 115 E C 2.090 178.704 176.600 0.023 0.000 1.019 115 E CA 2.034 58.456 56.400 0.037 0.000 0.819 115 E CB -0.227 29.529 29.700 0.092 0.000 0.739 115 E HN 0.685 nan 8.360 nan 0.000 0.458 116 W N 0.601 121.922 121.300 0.036 0.000 2.387 116 W HA -0.144 4.516 4.660 -0.000 0.000 0.272 116 W C 1.243 177.789 176.519 0.045 0.000 1.224 116 W CA 0.446 57.812 57.345 0.035 0.000 1.210 116 W CB -0.751 28.728 29.460 0.032 0.000 1.125 116 W HN 0.054 nan 8.180 nan 0.000 0.572 117 L N 1.648 122.258 121.223 -1.021 0.000 2.456 117 L HA -0.089 4.251 4.340 -0.000 0.000 0.224 117 L C 2.950 179.596 176.870 -0.373 0.000 1.148 117 L CA 0.785 55.056 54.840 -0.949 0.000 0.825 117 L CB -0.788 40.763 42.059 -0.847 0.000 0.937 117 L HN 0.021 nan 8.230 nan 0.000 0.450 118 A N 0.143 122.842 122.820 -0.201 0.000 1.892 118 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 118 A C 2.274 179.828 177.584 -0.049 0.000 1.188 118 A CA 2.181 54.163 52.037 -0.092 0.000 0.631 118 A CB -0.489 18.488 19.000 -0.038 0.000 0.822 118 A HN 0.512 nan 8.150 nan 0.000 0.447 119 E N -0.975 119.212 120.200 -0.022 0.000 2.150 119 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 119 E C 1.905 178.526 176.600 0.035 0.000 0.985 119 E CA 1.534 57.948 56.400 0.023 0.000 0.814 119 E CB -0.134 29.590 29.700 0.039 0.000 0.752 119 E HN 0.591 nan 8.360 nan 0.000 0.466 120 T N 0.435 114.973 114.554 -0.026 0.000 2.777 120 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 120 T C 1.946 176.670 174.700 0.039 0.000 1.040 120 T CA 1.228 63.322 62.100 -0.010 0.000 1.141 120 T CB -0.130 68.692 68.868 -0.076 0.000 0.868 120 T HN 0.022 nan 8.240 nan 0.000 0.444 121 V N 1.375 121.271 119.914 -0.031 0.000 2.307 121 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 121 V C 2.621 178.731 176.094 0.026 0.000 1.045 121 V CA 1.735 64.023 62.300 -0.021 0.000 1.024 121 V CB -0.588 31.196 31.823 -0.066 0.000 0.651 121 V HN 0.335 nan 8.190 nan 0.000 0.449 122 R N -0.720 119.798 120.500 0.030 0.000 2.103 122 R HA -0.236 4.104 4.340 -0.000 0.000 0.242 122 R C 2.233 178.565 176.300 0.054 0.000 1.142 122 R CA 2.156 58.275 56.100 0.033 0.000 0.960 122 R CB -0.451 29.869 30.300 0.033 0.000 0.858 122 R HN 0.484 nan 8.270 nan 0.000 0.439 123 F N 0.896 120.816 119.950 -0.051 0.000 2.095 123 F HA -0.187 4.340 4.527 -0.000 0.000 0.298 123 F C 1.775 177.521 175.800 -0.091 0.000 1.104 123 F CA 1.568 59.524 58.000 -0.074 0.000 1.232 123 F CB -0.092 38.876 39.000 -0.055 0.000 0.987 123 F HN -0.006 nan 8.300 nan 0.000 0.475 124 L N -1.001 120.318 121.223 0.160 0.000 2.044 124 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 124 L C 2.348 179.230 176.870 0.020 0.000 1.075 124 L CA 0.911 55.829 54.840 0.129 0.000 0.747 124 L CB -0.930 41.235 42.059 0.176 0.000 0.903 124 L HN -0.013 nan 8.230 nan 0.000 0.435 125 V N 0.002 119.916 119.914 0.000 0.000 2.295 125 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 125 V C 2.438 178.497 176.094 -0.059 0.000 1.049 125 V CA 1.941 64.229 62.300 -0.019 0.000 1.024 125 V CB -0.502 31.311 31.823 -0.016 0.000 0.648 125 V HN 0.468 nan 8.190 nan 0.000 0.447 126 E N 0.025 120.161 120.200 -0.106 0.000 2.147 126 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 126 E C 2.051 178.543 176.600 -0.181 0.000 1.005 126 E CA 1.359 57.667 56.400 -0.153 0.000 0.810 126 E CB -0.014 29.548 29.700 -0.230 0.000 0.736 126 E HN 0.509 nan 8.360 nan 0.000 0.460 127 R N -1.206 119.158 120.500 -0.227 0.000 2.426 127 R HA 0.285 4.625 4.340 -0.000 0.000 0.263 127 R C 0.226 176.522 176.300 -0.006 0.000 0.961 127 R CA 0.486 56.457 56.100 -0.216 0.000 1.086 127 R CB 0.824 30.797 30.300 -0.545 0.000 1.186 127 R HN 0.164 nan 8.270 nan 0.000 0.537 128 A N -0.192 122.625 122.820 -0.005 0.000 3.061 128 A HA -0.131 4.189 4.320 -0.000 0.000 0.244 128 A C -0.016 177.603 177.584 0.059 0.000 1.357 128 A CA 0.392 52.443 52.037 0.024 0.000 0.889 128 A CB -1.911 17.104 19.000 0.026 0.000 1.092 128 A HN 0.089 nan 8.150 nan 0.000 0.694 129 V N 1.435 121.397 119.914 0.079 0.000 2.318 129 V HA 0.421 4.541 4.120 -0.000 0.000 0.271 129 V C -2.045 174.075 176.094 0.042 0.000 1.030 129 V CA -1.370 60.980 62.300 0.082 0.000 0.844 129 V CB 1.229 33.141 31.823 0.148 0.000 1.015 129 V HN 0.369 nan 8.190 nan 0.000 0.460 130 P HA 0.198 nan 4.420 nan 0.000 0.268 130 P C -0.722 176.580 177.300 0.003 0.000 1.205 130 P CA 0.068 63.173 63.100 0.008 0.000 0.771 130 P CB 0.794 32.496 31.700 0.004 0.000 0.858 131 V N 3.465 123.375 119.914 -0.007 0.000 2.540 131 V HA 0.274 4.394 4.120 -0.000 0.000 0.302 131 V C -0.169 175.910 176.094 -0.025 0.000 1.035 131 V CA -0.532 61.755 62.300 -0.021 0.000 0.873 131 V CB 2.093 33.899 31.823 -0.029 0.000 0.992 131 V HN 0.685 nan 8.190 nan 0.000 0.428 132 C N 5.645 124.928 119.300 -0.027 0.000 2.273 132 C HA 0.845 5.305 4.460 -0.000 0.000 0.328 132 C C 0.861 175.837 174.990 -0.024 0.000 1.275 132 C CA -0.277 58.727 59.018 -0.024 0.000 1.704 132 C CB -0.336 27.393 27.740 -0.018 0.000 2.326 132 C HN 1.064 nan 8.230 nan 0.000 0.517 133 A N 4.348 127.156 122.820 -0.020 0.000 2.246 133 A HA 0.671 4.991 4.320 -0.000 0.000 0.291 133 A C -0.639 176.982 177.584 0.062 0.000 1.103 133 A CA -0.164 51.871 52.037 -0.003 0.000 0.844 133 A CB 0.348 19.337 19.000 -0.020 0.000 1.136 133 A HN 1.062 nan 8.150 nan 0.000 0.500 134 H N -1.365 117.687 119.070 -0.030 0.000 3.240 134 H HA 0.487 5.043 4.556 -0.000 0.000 0.329 134 H C -1.291 174.046 175.328 0.014 0.000 1.024 134 H CA -0.580 55.467 56.048 -0.003 0.000 1.487 134 H CB 1.224 30.992 29.762 0.010 0.000 1.909 134 H HN 0.768 nan 8.280 nan 0.000 0.465 135 V N 2.240 122.329 119.914 0.292 0.000 3.141 135 V HA 1.036 5.156 4.120 -0.000 0.000 0.312 135 V C -0.099 176.106 176.094 0.184 0.000 1.157 135 V CA -0.056 62.355 62.300 0.186 0.000 1.041 135 V CB 1.693 33.574 31.823 0.096 0.000 1.071 135 V HN 0.839 nan 8.190 nan 0.000 0.441 136 G N 0.116 108.993 108.800 0.127 0.000 2.663 136 G HA2 0.592 4.552 3.960 -0.000 0.000 0.299 136 G HA3 0.592 4.552 3.960 -0.000 0.000 0.299 136 G C -1.241 173.710 174.900 0.085 0.000 1.372 136 G CA -1.091 44.072 45.100 0.106 0.000 0.781 136 G HN 0.863 nan 8.290 nan 0.000 0.491 158 A N 1.013 123.846 122.820 0.023 0.000 1.930 158 A HA 0.460 4.780 4.320 -0.000 0.000 0.217 158 A C 2.684 180.277 177.584 0.014 0.000 1.175 158 A CA 2.650 54.695 52.037 0.014 0.000 0.627 158 A CB -0.787 18.215 19.000 0.004 0.000 0.815 158 A HN 1.456 nan 8.150 nan 0.000 0.443 159 A N -0.926 121.904 122.820 0.016 0.000 1.873 159 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 159 A C 2.167 179.763 177.584 0.021 0.000 1.186 159 A CA 2.057 54.104 52.037 0.016 0.000 0.616 159 A CB -0.484 18.526 19.000 0.016 0.000 0.823 159 A HN 0.495 nan 8.150 nan 0.000 0.442 160 Q N -0.661 119.156 119.800 0.028 0.000 2.123 160 Q HA -0.079 4.261 4.340 -0.000 0.000 0.199 160 Q C 1.853 177.876 176.000 0.039 0.000 0.966 160 Q CA 1.529 57.353 55.803 0.036 0.000 0.845 160 Q CB -0.536 28.227 28.738 0.043 0.000 0.907 160 Q HN 0.507 nan 8.270 nan 0.000 0.439 161 L N -0.191 121.054 121.223 0.036 0.000 2.079 161 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 161 L C 2.018 178.903 176.870 0.025 0.000 1.081 161 L CA 1.620 56.482 54.840 0.036 0.000 0.752 161 L CB -0.767 41.311 42.059 0.032 0.000 0.896 161 L HN 0.430 nan 8.230 nan 0.000 0.433 162 L N 0.069 121.303 121.223 0.018 0.000 2.027 162 L HA -0.165 4.175 4.340 -0.000 0.000 0.206 162 L C 2.845 179.723 176.870 0.012 0.000 1.074 162 L CA 2.027 56.873 54.840 0.011 0.000 0.745 162 L CB -0.675 41.388 42.059 0.006 0.000 0.898 162 L HN 0.463 nan 8.230 nan 0.000 0.433 163 R N -1.367 119.143 120.500 0.018 0.000 2.115 163 R HA -0.115 4.225 4.340 -0.000 0.000 0.230 163 R C 1.629 177.941 176.300 0.019 0.000 1.111 163 R CA 1.337 57.447 56.100 0.018 0.000 0.976 163 R CB -1.069 29.244 30.300 0.022 0.000 0.870 163 R HN 0.281 nan 8.270 nan 0.000 0.445 164 D N 1.959 122.375 120.400 0.026 0.000 2.103 164 D HA -0.178 4.462 4.640 -0.000 0.000 0.190 164 D C 2.085 178.389 176.300 0.006 0.000 0.997 164 D CA 2.201 56.215 54.000 0.023 0.000 0.833 164 D CB -0.461 40.363 40.800 0.039 0.000 0.961 164 D HN 0.383 nan 8.370 nan 0.000 0.447 165 A N 0.883 123.708 122.820 0.009 0.000 1.883 165 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 165 A C 2.207 179.788 177.584 -0.005 0.000 1.186 165 A CA 1.739 53.777 52.037 0.001 0.000 0.624 165 A CB -0.493 18.508 19.000 0.002 0.000 0.822 165 A HN 0.157 nan 8.150 nan 0.000 0.444 166 R N -0.824 119.675 120.500 -0.002 0.000 2.075 166 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 166 R C 2.518 178.814 176.300 -0.007 0.000 1.126 166 R CA 1.094 57.191 56.100 -0.004 0.000 0.963 166 R CB -0.447 29.853 30.300 -0.000 0.000 0.858 166 R HN 0.518 nan 8.270 nan 0.000 0.435 167 A N 1.141 123.957 122.820 -0.006 0.000 1.902 167 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 167 A C 2.366 179.935 177.584 -0.026 0.000 1.181 167 A CA 1.774 53.804 52.037 -0.011 0.000 0.623 167 A CB -0.662 18.334 19.000 -0.006 0.000 0.818 167 A HN 0.260 nan 8.150 nan 0.000 0.443 168 V N -1.843 118.050 119.914 -0.034 0.000 2.548 168 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 168 V C 2.113 178.186 176.094 -0.034 0.000 1.055 168 V CA 2.276 64.547 62.300 -0.048 0.000 1.065 168 V CB -0.871 30.916 31.823 -0.061 0.000 0.681 168 V HN 0.664 nan 8.190 nan 0.000 0.462 169 E N 1.003 121.188 120.200 -0.024 0.000 2.031 169 E HA -0.332 4.018 4.350 -0.000 0.000 0.193 169 E C 2.319 178.908 176.600 -0.018 0.000 0.994 169 E CA 1.779 58.167 56.400 -0.020 0.000 0.800 169 E CB -0.347 29.344 29.700 -0.015 0.000 0.752 169 E HN 0.809 nan 8.360 nan 0.000 0.447 170 E N -0.162 120.029 120.200 -0.015 0.000 2.130 170 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 170 E C 1.702 178.294 176.600 -0.014 0.000 0.998 170 E CA 1.199 57.591 56.400 -0.012 0.000 0.806 170 E CB -0.176 29.518 29.700 -0.009 0.000 0.738 170 E HN 0.351 nan 8.360 nan 0.000 0.459 171 A N -0.493 122.316 122.820 -0.019 0.000 2.167 171 A HA 0.193 4.513 4.320 -0.000 0.000 0.214 171 A C 1.749 179.322 177.584 -0.018 0.000 1.151 171 A CA 1.134 53.160 52.037 -0.018 0.000 0.735 171 A CB -0.098 18.885 19.000 -0.029 0.000 0.802 171 A HN 0.521 nan 8.150 nan 0.000 0.467 172 G N -2.494 106.294 108.800 -0.020 0.000 2.205 172 G HA2 0.208 4.168 3.960 -0.000 0.000 0.180 172 G HA3 0.208 4.168 3.960 -0.000 0.000 0.180 172 G C 0.404 175.292 174.900 -0.020 0.000 1.004 172 G CA -0.021 45.068 45.100 -0.019 0.000 0.670 172 G HN 1.473 nan 8.290 nan 0.000 0.496 173 A N 0.181 122.986 122.820 -0.025 0.000 2.567 173 A HA 0.490 4.810 4.320 -0.000 0.000 0.240 173 A C 1.047 178.618 177.584 -0.021 0.000 1.053 173 A CA 1.421 53.442 52.037 -0.027 0.000 0.755 173 A CB 0.139 19.119 19.000 -0.033 0.000 0.978 173 A HN 0.557 nan 8.150 nan 0.000 0.507 174 Q N 0.265 120.053 119.800 -0.019 0.000 2.247 174 Q HA 0.411 4.751 4.340 -0.000 0.000 0.211 174 Q C -0.729 175.260 176.000 -0.018 0.000 0.861 174 Q CA 0.005 55.798 55.803 -0.017 0.000 0.949 174 Q CB 0.573 29.303 28.738 -0.014 0.000 1.115 174 Q HN 0.618 nan 8.270 nan 0.000 0.507 175 L N 0.124 121.335 121.223 -0.020 0.000 2.506 175 L HA 0.592 4.932 4.340 -0.000 0.000 0.257 175 L C -2.074 174.780 176.870 -0.027 0.000 0.964 175 L CA -0.813 54.013 54.840 -0.023 0.000 0.836 175 L CB 2.337 44.383 42.059 -0.022 0.000 1.384 175 L HN 0.022 nan 8.230 nan 0.000 0.410 176 I N 3.148 123.698 120.570 -0.032 0.000 2.607 176 I HA 0.597 4.767 4.170 -0.000 0.000 0.290 176 I C -1.391 174.689 176.117 -0.063 0.000 1.129 176 I CA -0.689 60.589 61.300 -0.037 0.000 1.042 176 I CB 2.128 40.113 38.000 -0.024 0.000 1.242 176 I HN 0.360 nan 8.210 nan 0.000 0.421 177 V N 7.688 127.536 119.914 -0.110 0.000 2.465 177 V HA 0.384 4.504 4.120 -0.000 0.000 0.279 177 V C -0.055 175.944 176.094 -0.159 0.000 1.045 177 V CA -0.442 61.734 62.300 -0.207 0.000 0.938 177 V CB 1.475 33.022 31.823 -0.459 0.000 0.986 177 V HN 0.476 nan 8.190 nan 0.000 0.467 178 L N 4.999 126.155 121.223 -0.111 0.000 2.294 178 L HA 0.582 4.922 4.340 -0.000 0.000 0.283 178 L C -0.090 176.751 176.870 -0.048 0.000 1.015 178 L CA -0.188 54.625 54.840 -0.044 0.000 0.831 178 L CB 1.513 43.553 42.059 -0.032 0.000 1.217 178 L HN 0.695 nan 8.230 nan 0.000 0.420 179 E N 3.760 123.964 120.200 0.007 0.000 2.165 179 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 179 E C -0.131 176.494 176.600 0.043 0.000 0.889 179 E CA -0.458 55.945 56.400 0.005 0.000 0.756 179 E CB 1.623 31.393 29.700 0.117 0.000 1.131 179 E HN 0.715 nan 8.360 nan 0.000 0.411 180 A N 2.542 125.382 122.820 0.034 0.000 2.546 180 A HA -0.112 4.208 4.320 -0.000 0.000 0.295 180 A C -0.979 176.816 177.584 0.351 0.000 1.455 180 A CA 0.698 52.851 52.037 0.192 0.000 0.730 180 A CB -1.941 17.099 19.000 0.066 0.000 1.111 180 A HN 0.335 nan 8.150 nan 0.000 0.411 181 V N 1.420 121.468 119.914 0.223 0.000 2.638 181 V HA 0.556 4.676 4.120 -0.000 0.000 0.306 181 V C -2.206 173.617 176.094 -0.453 0.000 1.052 181 V CA -1.684 60.609 62.300 -0.011 0.000 0.885 181 V CB 2.166 33.972 31.823 -0.028 0.000 0.999 181 V HN 0.437 nan 8.190 nan 0.000 0.424 182 P HA 0.106 nan 4.420 nan 0.000 0.267 182 P C 1.037 178.068 177.300 -0.449 0.000 1.200 182 P CA 0.248 62.854 63.100 -0.823 0.000 0.772 182 P CB 0.462 31.920 31.700 -0.404 0.000 0.855 183 T N 1.644 115.963 114.554 -0.393 0.000 2.759 183 T HA -0.133 4.217 4.350 -0.000 0.000 0.269 183 T C 1.663 176.276 174.700 -0.144 0.000 1.042 183 T CA 1.348 63.317 62.100 -0.218 0.000 1.140 183 T CB -0.564 68.208 68.868 -0.160 0.000 0.864 183 T HN 0.318 nan 8.240 nan 0.000 0.455 184 L N 0.523 121.667 121.223 -0.132 0.000 2.072 184 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 184 L C 2.678 179.504 176.870 -0.075 0.000 1.079 184 L CA 0.724 55.513 54.840 -0.085 0.000 0.752 184 L CB -0.644 41.374 42.059 -0.068 0.000 0.906 184 L HN 0.153 nan 8.230 nan 0.000 0.436 185 V N 0.357 120.219 119.914 -0.087 0.000 2.287 185 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 185 V C 2.801 178.858 176.094 -0.061 0.000 1.053 185 V CA 1.899 64.160 62.300 -0.065 0.000 1.027 185 V CB -1.040 30.745 31.823 -0.064 0.000 0.646 185 V HN 0.478 nan 8.190 nan 0.000 0.447 186 A N 0.053 122.824 122.820 -0.082 0.000 1.933 186 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 186 A C 2.427 179.978 177.584 -0.054 0.000 1.175 186 A CA 2.116 54.114 52.037 -0.066 0.000 0.628 186 A CB -0.785 18.165 19.000 -0.083 0.000 0.814 186 A HN 0.595 nan 8.150 nan 0.000 0.444 187 A N -0.814 121.970 122.820 -0.059 0.000 1.933 187 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 187 A C 2.150 179.712 177.584 -0.036 0.000 1.175 187 A CA 2.398 54.407 52.037 -0.047 0.000 0.628 187 A CB -0.974 17.997 19.000 -0.049 0.000 0.814 187 A HN 0.741 nan 8.150 nan 0.000 0.444 188 E N -0.607 119.572 120.200 -0.035 0.000 2.046 188 E HA 0.001 4.351 4.350 -0.000 0.000 0.190 188 E C 2.068 178.655 176.600 -0.022 0.000 0.982 188 E CA 1.335 57.719 56.400 -0.026 0.000 0.800 188 E CB -1.224 28.462 29.700 -0.024 0.000 0.756 188 E HN 0.383 nan 8.360 nan 0.000 0.449 189 V N 1.817 121.717 119.914 -0.023 0.000 2.252 189 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 189 V C 2.859 178.942 176.094 -0.019 0.000 1.056 189 V CA 2.569 64.858 62.300 -0.018 0.000 1.022 189 V CB -1.086 30.727 31.823 -0.017 0.000 0.641 189 V HN 0.622 nan 8.190 nan 0.000 0.445 190 T N -0.697 113.843 114.554 -0.024 0.000 2.759 190 T HA -0.240 4.109 4.350 -0.000 0.000 0.269 190 T C 2.063 176.751 174.700 -0.019 0.000 1.042 190 T CA 1.606 63.693 62.100 -0.023 0.000 1.140 190 T CB -0.274 68.578 68.868 -0.026 0.000 0.864 190 T HN 0.379 nan 8.240 nan 0.000 0.455 191 R N 0.502 120.990 120.500 -0.019 0.000 2.075 191 R HA -0.049 4.291 4.340 -0.000 0.000 0.232 191 R C 2.568 178.860 176.300 -0.014 0.000 1.126 191 R CA 1.016 57.106 56.100 -0.016 0.000 0.963 191 R CB -0.051 30.239 30.300 -0.017 0.000 0.858 191 R HN 0.346 nan 8.270 nan 0.000 0.435 192 E N 0.284 120.477 120.200 -0.013 0.000 2.106 192 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 192 E C 0.423 177.017 176.600 -0.010 0.000 0.984 192 E CA 0.591 56.985 56.400 -0.011 0.000 0.806 192 E CB -0.054 29.640 29.700 -0.009 0.000 0.750 192 E HN 0.042 nan 8.360 nan 0.000 0.458 193 L N 1.053 122.269 121.223 -0.012 0.000 2.418 193 L HA 0.043 4.383 4.340 -0.000 0.000 0.265 193 L C 1.579 178.441 176.870 -0.013 0.000 1.143 193 L CA 0.386 55.218 54.840 -0.012 0.000 0.809 193 L CB 1.008 43.059 42.059 -0.014 0.000 1.124 193 L HN -0.042 nan 8.230 nan 0.000 0.456 194 S N 0.888 116.581 115.700 -0.012 0.000 2.503 194 S HA 0.183 4.653 4.470 -0.000 0.000 0.215 194 S C 0.643 175.235 174.600 -0.013 0.000 1.003 194 S CA -0.364 57.829 58.200 -0.012 0.000 0.910 194 S CB -0.496 62.697 63.200 -0.011 0.000 0.790 194 S HN 0.483 nan 8.310 nan 0.000 0.514 195 I N -0.075 120.486 120.570 -0.014 0.000 2.823 195 I HA 0.510 4.679 4.170 -0.000 0.000 0.290 195 I C -2.884 173.223 176.117 -0.017 0.000 1.091 195 I CA -2.644 58.647 61.300 -0.015 0.000 1.365 195 I CB 0.002 37.992 38.000 -0.016 0.000 1.427 195 I HN -0.182 nan 8.210 nan 0.000 0.583 196 P HA 0.123 nan 4.420 nan 0.000 0.271 196 P C -0.600 176.687 177.300 -0.022 0.000 1.216 196 P CA -0.073 63.015 63.100 -0.019 0.000 0.771 196 P CB 0.573 32.263 31.700 -0.018 0.000 0.864 197 T N 0.800 115.340 114.554 -0.023 0.000 2.875 197 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 197 T C -0.061 174.622 174.700 -0.028 0.000 0.995 197 T CA -0.688 61.395 62.100 -0.028 0.000 1.060 197 T CB 0.466 69.317 68.868 -0.027 0.000 0.967 197 T HN 0.100 nan 8.240 nan 0.000 0.476 198 I N 2.544 123.092 120.570 -0.037 0.000 2.439 198 I HA 0.430 4.600 4.170 -0.000 0.000 0.283 198 I C 0.762 176.856 176.117 -0.037 0.000 1.023 198 I CA -0.617 60.665 61.300 -0.030 0.000 1.100 198 I CB 0.964 38.943 38.000 -0.035 0.000 1.238 198 I HN 1.014 nan 8.210 nan 0.000 0.445 199 G N 6.395 115.188 108.800 -0.011 0.000 2.377 199 G HA2 0.664 4.624 3.960 -0.000 0.000 0.299 199 G HA3 0.664 4.624 3.960 -0.000 0.000 0.299 199 G C -0.860 174.051 174.900 0.019 0.000 1.150 199 G CA -0.376 44.717 45.100 -0.012 0.000 0.847 199 G HN 0.561 nan 8.290 nan 0.000 0.501 200 I N 1.230 121.789 120.570 -0.019 0.000 2.468 200 I HA 0.510 4.680 4.170 -0.000 0.000 0.285 200 I C 0.801 176.853 176.117 -0.108 0.000 1.039 200 I CA 0.009 61.298 61.300 -0.019 0.000 1.074 200 I CB 1.321 39.278 38.000 -0.071 0.000 1.228 200 I HN 1.000 nan 8.210 nan 0.000 0.436 201 G N 4.989 113.791 108.800 0.004 0.000 2.249 201 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.273 201 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.273 201 G C 0.431 175.443 174.900 0.187 0.000 1.036 201 G CA 0.510 45.681 45.100 0.118 0.000 0.824 201 G HN 1.190 nan 8.290 nan 0.000 0.504 202 A N -0.851 122.003 122.820 0.057 0.000 2.603 202 A HA 0.748 5.068 4.320 -0.000 0.000 0.277 202 A C 1.834 179.371 177.584 -0.078 0.000 1.158 202 A CA 1.313 53.328 52.037 -0.036 0.000 0.962 202 A CB 0.087 19.065 19.000 -0.037 0.000 1.189 202 A HN 2.550 nan 8.150 nan 0.000 0.552 203 G N -1.105 107.665 108.800 -0.050 0.000 2.796 203 G HA2 0.171 4.131 3.960 -0.000 0.000 0.226 203 G HA3 0.171 4.131 3.960 -0.000 0.000 0.226 203 G C 0.858 175.709 174.900 -0.082 0.000 1.381 203 G CA -0.222 44.833 45.100 -0.076 0.000 0.867 203 G HN 1.515 nan 8.290 nan 0.000 0.552 204 A N -1.003 121.769 122.820 -0.081 0.000 2.238 204 A HA 0.420 4.740 4.320 -0.000 0.000 0.210 204 A C 1.218 178.771 177.584 -0.052 0.000 1.179 204 A CA 1.492 53.485 52.037 -0.074 0.000 0.827 204 A CB 0.012 18.972 19.000 -0.066 0.000 0.856 204 A HN 0.520 nan 8.150 nan 0.000 0.488 205 E N 0.365 120.533 120.200 -0.052 0.000 2.325 205 E HA 0.249 4.599 4.350 -0.000 0.000 0.295 205 E C -0.804 175.772 176.600 -0.040 0.000 1.461 205 E CA 0.001 56.375 56.400 -0.043 0.000 1.698 205 E CB -0.581 29.092 29.700 -0.044 0.000 1.496 205 E HN 0.423 nan 8.360 nan 0.000 0.474 206 C N -0.561 118.718 119.300 -0.035 0.000 2.667 206 C HA 0.277 4.737 4.460 -0.000 0.000 0.323 206 C C 1.965 176.940 174.990 -0.024 0.000 1.214 206 C CA -0.539 58.461 59.018 -0.030 0.000 1.721 206 C CB 1.859 29.582 27.740 -0.027 0.000 2.275 206 C HN 0.433 nan 8.230 nan 0.000 0.491 207 S N 0.420 116.107 115.700 -0.022 0.000 2.469 207 S HA 0.217 4.687 4.470 -0.000 0.000 0.238 207 S C 0.722 175.311 174.600 -0.019 0.000 0.998 207 S CA 1.013 59.201 58.200 -0.020 0.000 0.957 207 S CB -0.164 63.025 63.200 -0.019 0.000 0.764 207 S HN 1.140 nan 8.310 nan 0.000 0.514 208 G N -0.302 108.490 108.800 -0.014 0.000 2.488 208 G HA2 0.550 4.510 3.960 -0.000 0.000 0.301 208 G HA3 0.550 4.510 3.960 -0.000 0.000 0.301 208 G C -2.300 172.611 174.900 0.019 0.000 1.339 208 G CA -0.730 44.367 45.100 -0.005 0.000 0.803 208 G HN -0.057 nan 8.290 nan 0.000 0.482 209 Q N -1.069 118.765 119.800 0.057 0.000 2.416 209 Q HA 0.709 5.049 4.340 -0.000 0.000 0.281 209 Q C -1.331 174.785 176.000 0.194 0.000 1.067 209 Q CA -0.843 55.045 55.803 0.141 0.000 0.809 209 Q CB 2.663 31.550 28.738 0.250 0.000 1.418 209 Q HN 0.904 nan 8.270 nan 0.000 0.411 210 V N 2.188 122.220 119.914 0.196 0.000 2.876 210 V HA 0.712 4.832 4.120 -0.000 0.000 0.312 210 V C -1.560 174.639 176.094 0.176 0.000 1.085 210 V CA -0.564 61.831 62.300 0.158 0.000 0.945 210 V CB 2.093 33.947 31.823 0.052 0.000 1.017 210 V HN 0.674 nan 8.190 nan 0.000 0.428 211 L N 4.866 126.125 121.223 0.060 0.000 2.424 211 L HA 0.590 4.930 4.340 -0.000 0.000 0.258 211 L C -0.778 176.073 176.870 -0.031 0.000 0.995 211 L CA -1.133 53.727 54.840 0.034 0.000 0.821 211 L CB 2.446 44.449 42.059 -0.094 0.000 1.383 211 L HN 0.415 nan 8.230 nan 0.000 0.410 212 V N 2.724 122.666 119.914 0.047 0.000 2.521 212 V HA -0.064 4.056 4.120 -0.000 0.000 0.286 212 V C 1.159 177.250 176.094 -0.004 0.000 1.034 212 V CA -0.050 62.285 62.300 0.059 0.000 1.045 212 V CB 1.095 32.993 31.823 0.125 0.000 0.974 212 V HN 0.627 nan 8.190 nan 0.000 0.480 213 L N 5.005 126.211 121.223 -0.028 0.000 2.013 213 L HA -0.199 4.141 4.340 -0.000 0.000 0.212 213 L C 2.179 178.961 176.870 -0.147 0.000 1.073 213 L CA 2.323 57.067 54.840 -0.160 0.000 0.753 213 L CB -0.710 41.193 42.059 -0.260 0.000 0.890 213 L HN 0.829 nan 8.230 nan 0.000 0.432 214 H N -0.776 118.239 119.070 -0.091 0.000 2.457 214 H HA -0.088 4.468 4.556 -0.000 0.000 0.294 214 H C 1.899 177.202 175.328 -0.041 0.000 1.064 214 H CA 1.311 57.312 56.048 -0.079 0.000 1.330 214 H CB -0.329 29.398 29.762 -0.058 0.000 1.395 214 H HN 0.423 nan 8.280 nan 0.000 0.541 215 D N 0.311 120.753 120.400 0.070 0.000 2.097 215 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 215 D C 2.110 178.411 176.300 0.001 0.000 0.984 215 D CA 1.480 55.498 54.000 0.030 0.000 0.826 215 D CB -0.244 40.566 40.800 0.017 0.000 0.973 215 D HN 0.496 nan 8.370 nan 0.000 0.460 216 M N -1.072 118.503 119.600 -0.042 0.000 2.492 216 M HA 0.106 4.586 4.480 -0.000 0.000 0.262 216 M C 1.442 177.737 176.300 -0.007 0.000 1.090 216 M CA 1.225 56.504 55.300 -0.035 0.000 1.110 216 M CB -0.317 32.190 32.600 -0.156 0.000 1.407 216 M HN -0.143 nan 8.290 nan 0.000 0.470 217 L N 0.585 121.780 121.223 -0.047 0.000 2.591 217 L HA 0.379 4.719 4.340 -0.000 0.000 0.228 217 L C 1.231 178.107 176.870 0.011 0.000 1.133 217 L CA 0.438 55.263 54.840 -0.025 0.000 0.880 217 L CB -0.601 41.405 42.059 -0.088 0.000 1.033 217 L HN 0.753 nan 8.230 nan 0.000 0.450 218 G N 0.305 109.120 108.800 0.026 0.000 2.147 218 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.244 218 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.244 218 G C 0.373 175.322 174.900 0.083 0.000 1.005 218 G CA 0.163 45.292 45.100 0.048 0.000 0.713 218 G HN 0.143 nan 8.290 nan 0.000 0.515 219 V N 0.334 120.313 119.914 0.107 0.000 2.743 219 V HA 0.545 4.665 4.120 -0.000 0.000 0.356 219 V C -0.027 176.240 176.094 0.287 0.000 1.594 219 V CA 0.645 63.034 62.300 0.148 0.000 1.652 219 V CB -0.987 30.915 31.823 0.132 0.000 1.389 219 V HN 0.459 nan 8.190 nan 0.000 0.514 220 F N 2.605 122.564 119.950 0.016 0.000 2.656 220 F HA 0.533 5.060 4.527 -0.000 0.000 0.326 220 F C -2.519 173.279 175.800 -0.003 0.000 1.109 220 F CA -1.852 56.152 58.000 0.006 0.000 1.086 220 F CB 1.657 40.658 39.000 0.002 0.000 1.324 220 F HN 0.137 nan 8.300 nan 0.000 0.511 221 P HA 0.704 nan 4.420 nan 0.000 0.278 221 P C 0.335 177.374 177.300 -0.436 0.000 1.258 221 P CA 0.754 63.612 63.100 -0.403 0.000 0.811 221 P CB 1.615 33.097 31.700 -0.364 0.000 1.063 222 G N -0.061 108.637 108.800 -0.171 0.000 3.675 222 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.275 222 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.275 222 G C 0.322 175.244 174.900 0.038 0.000 1.648 222 G CA 0.276 45.331 45.100 -0.076 0.000 1.093 222 G HN 0.891 nan 8.290 nan 0.000 0.617 223 K N 1.466 121.961 120.400 0.157 0.000 2.180 223 K HA 0.693 5.013 4.320 -0.000 0.000 0.250 223 K C 0.523 177.198 176.600 0.125 0.000 1.135 223 K CA 0.630 56.997 56.287 0.133 0.000 1.037 223 K CB 0.248 32.829 32.500 0.135 0.000 1.624 223 K HN 0.853 nan 8.250 nan 0.000 0.382 224 R N 4.009 124.547 120.500 0.063 0.000 2.242 224 R HA 0.170 4.509 4.340 -0.000 0.000 0.334 224 R C -2.118 174.129 176.300 -0.087 0.000 1.071 224 R CA -1.181 54.926 56.100 0.011 0.000 0.922 224 R CB 0.402 30.710 30.300 0.013 0.000 1.023 224 R HN 0.434 nan 8.270 nan 0.000 0.458 225 P HA 0.035 nan 4.420 nan 0.000 0.271 225 P C -0.035 177.004 177.300 -0.434 0.000 1.233 225 P CA -0.356 62.506 63.100 -0.397 0.000 0.789 225 P CB 0.767 32.026 31.700 -0.735 0.000 0.951 226 R N 0.571 120.876 120.500 -0.325 0.000 2.115 226 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 226 R C 1.930 178.277 176.300 0.079 0.000 1.111 226 R CA 1.266 57.327 56.100 -0.066 0.000 0.976 226 R CB -0.489 29.828 30.300 0.029 0.000 0.870 226 R HN 0.590 nan 8.270 nan 0.000 0.445 227 F N -0.971 119.103 119.950 0.208 0.000 2.748 227 F HA 0.194 4.721 4.527 -0.000 0.000 0.299 227 F C 0.451 176.447 175.800 0.328 0.000 1.154 227 F CA -0.403 57.765 58.000 0.280 0.000 1.446 227 F CB -0.248 38.881 39.000 0.216 0.000 1.112 227 F HN -0.342 nan 8.300 nan 0.000 0.584 228 V N 1.974 121.913 119.914 0.043 0.000 2.472 228 V HA 0.280 4.400 4.120 -0.000 0.000 0.290 228 V C -0.102 176.027 176.094 0.059 0.000 1.037 228 V CA -1.144 61.202 62.300 0.075 0.000 0.908 228 V CB 1.637 33.392 31.823 -0.114 0.000 0.985 228 V HN 0.249 nan 8.190 nan 0.000 0.454 229 K N 2.893 123.234 120.400 -0.100 0.000 2.156 229 K HA 0.364 4.684 4.320 -0.000 0.000 0.254 229 K C -0.583 175.876 176.600 -0.236 0.000 0.950 229 K CA -0.688 55.468 56.287 -0.218 0.000 0.849 229 K CB 1.429 33.615 32.500 -0.524 0.000 1.100 229 K HN 0.638 nan 8.250 nan 0.000 0.434 230 D N 4.172 124.454 120.400 -0.197 0.000 2.402 230 D HA 0.067 4.707 4.640 -0.000 0.000 0.235 230 D C -0.173 176.006 176.300 -0.202 0.000 1.226 230 D CA -0.186 53.740 54.000 -0.124 0.000 0.918 230 D CB -0.034 40.729 40.800 -0.061 0.000 1.043 230 D HN 0.502 nan 8.370 nan 0.000 0.506 231 F N 2.536 122.431 119.950 -0.093 0.000 2.811 231 F HA 0.022 4.549 4.527 -0.000 0.000 0.301 231 F C 1.973 177.748 175.800 -0.042 0.000 1.151 231 F CA -0.004 57.954 58.000 -0.070 0.000 1.412 231 F CB 0.042 38.991 39.000 -0.085 0.000 1.113 231 F HN 0.362 nan 8.300 nan 0.000 0.579 232 M N 0.004 119.663 119.600 0.097 0.000 2.287 232 M HA 0.000 4.480 4.480 -0.000 0.000 0.266 232 M C 0.885 177.210 176.300 0.042 0.000 1.079 232 M CA 1.032 56.373 55.300 0.067 0.000 1.146 232 M CB -0.330 32.299 32.600 0.049 0.000 1.374 232 M HN -0.109 nan 8.290 nan 0.000 0.435 233 Q N 0.873 120.682 119.800 0.015 0.000 2.239 233 Q HA 0.357 4.697 4.340 -0.000 0.000 0.286 233 Q C 0.805 176.811 176.000 0.010 0.000 1.102 233 Q CA 1.497 57.303 55.803 0.005 0.000 0.936 233 Q CB -0.545 28.184 28.738 -0.014 0.000 1.127 233 Q HN 0.678 nan 8.270 nan 0.000 0.380 234 G N 3.051 111.861 108.800 0.017 0.000 2.143 234 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.248 234 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.248 234 G C -0.206 174.712 174.900 0.031 0.000 0.991 234 G CA 0.115 45.227 45.100 0.020 0.000 0.689 234 G HN 0.550 nan 8.290 nan 0.000 0.522 235 Q N -0.697 119.127 119.800 0.040 0.000 2.215 235 Q HA 0.456 4.796 4.340 -0.000 0.000 0.256 235 Q C -1.236 174.794 176.000 0.049 0.000 0.972 235 Q CA -1.412 54.420 55.803 0.049 0.000 0.889 235 Q CB 1.756 30.529 28.738 0.059 0.000 1.281 235 Q HN 0.248 nan 8.270 nan 0.000 0.456 236 P HA -0.013 nan 4.420 nan 0.000 0.235 236 P C -0.135 177.205 177.300 0.065 0.000 1.177 236 P CA 0.598 63.730 63.100 0.055 0.000 0.785 236 P CB 0.618 32.352 31.700 0.057 0.000 0.885 237 S N -2.181 113.568 115.700 0.082 0.000 2.587 237 S HA 0.366 4.836 4.470 -0.000 0.000 0.269 237 S C 0.682 175.348 174.600 0.109 0.000 1.154 237 S CA -0.796 57.463 58.200 0.099 0.000 0.824 237 S CB 0.294 63.572 63.200 0.131 0.000 1.118 237 S HN -0.183 nan 8.310 nan 0.000 0.462 238 I N 0.453 121.095 120.570 0.120 0.000 2.226 238 I HA -0.064 4.106 4.170 -0.000 0.000 0.245 238 I C 2.242 178.446 176.117 0.146 0.000 1.100 238 I CA 1.600 62.979 61.300 0.133 0.000 1.374 238 I CB -0.397 37.703 38.000 0.166 0.000 1.057 238 I HN 0.719 nan 8.210 nan 0.000 0.413 239 F N 1.986 121.953 119.950 0.029 0.000 2.161 239 F HA -0.272 4.255 4.527 -0.000 0.000 0.300 239 F C 2.390 178.205 175.800 0.024 0.000 1.089 239 F CA 1.523 59.535 58.000 0.020 0.000 1.282 239 F CB -0.258 38.744 39.000 0.003 0.000 1.010 239 F HN 0.008 nan 8.300 nan 0.000 0.485 240 A N 0.195 123.010 122.820 -0.009 0.000 1.968 240 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 240 A C 2.404 179.933 177.584 -0.092 0.000 1.169 240 A CA 1.219 53.197 52.037 -0.099 0.000 0.638 240 A CB -1.439 17.585 19.000 0.040 0.000 0.812 240 A HN 0.489 nan 8.150 nan 0.000 0.446 241 A N -0.367 122.442 122.820 -0.018 0.000 1.908 241 A HA -0.066 4.253 4.320 -0.000 0.000 0.218 241 A C 2.208 179.754 177.584 -0.064 0.000 1.181 241 A CA 2.048 54.099 52.037 0.024 0.000 0.627 241 A CB -0.849 18.187 19.000 0.060 0.000 0.818 241 A HN 0.394 nan 8.150 nan 0.000 0.445 242 V N -0.413 119.417 119.914 -0.139 0.000 2.407 242 V HA -0.190 3.930 4.120 -0.000 0.000 0.245 242 V C 2.454 178.414 176.094 -0.223 0.000 1.041 242 V CA 2.018 64.216 62.300 -0.169 0.000 1.040 242 V CB -0.659 31.093 31.823 -0.118 0.000 0.671 242 V HN 0.780 nan 8.190 nan 0.000 0.455 243 E N 0.622 120.599 120.200 -0.371 0.000 2.118 243 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 243 E C 2.139 178.604 176.600 -0.225 0.000 0.992 243 E CA 1.520 57.702 56.400 -0.363 0.000 0.804 243 E CB -0.216 29.137 29.700 -0.577 0.000 0.741 243 E HN 0.577 nan 8.360 nan 0.000 0.458 244 A N -0.006 122.713 122.820 -0.168 0.000 1.929 244 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 244 A C 2.003 179.426 177.584 -0.268 0.000 1.176 244 A CA 1.280 53.273 52.037 -0.075 0.000 0.628 244 A CB -0.830 18.239 19.000 0.115 0.000 0.816 244 A HN 0.580 nan 8.150 nan 0.000 0.444 245 Y N 0.883 120.723 120.300 -0.767 0.000 2.114 245 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 245 Y C 2.281 177.838 175.900 -0.571 0.000 1.143 245 Y CA 2.114 59.448 58.100 -1.277 0.000 1.135 245 Y CB -0.556 37.200 38.460 -1.174 0.000 0.980 245 Y HN 0.050 nan 8.280 nan 0.000 0.499 246 V N 1.399 121.046 119.914 -0.445 0.000 2.332 246 V HA -0.332 3.787 4.120 -0.000 0.000 0.248 246 V C 2.622 178.542 176.094 -0.291 0.000 1.055 246 V CA 2.390 64.465 62.300 -0.375 0.000 1.038 246 V CB -0.799 30.914 31.823 -0.182 0.000 0.651 246 V HN 0.402 nan 8.190 nan 0.000 0.450 247 R N 0.065 120.437 120.500 -0.213 0.000 2.075 247 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 247 R C 2.315 178.556 176.300 -0.100 0.000 1.126 247 R CA 1.586 57.613 56.100 -0.121 0.000 0.963 247 R CB -0.414 29.842 30.300 -0.073 0.000 0.858 247 R HN 0.488 nan 8.270 nan 0.000 0.435 248 A N 0.233 122.989 122.820 -0.107 0.000 1.972 248 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 248 A C 2.224 179.806 177.584 -0.003 0.000 1.169 248 A CA 1.352 53.405 52.037 0.027 0.000 0.635 248 A CB -0.393 18.752 19.000 0.242 0.000 0.810 248 A HN 0.231 nan 8.150 nan 0.000 0.446 249 V N -0.024 119.768 119.914 -0.203 0.000 2.358 249 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 249 V C 2.432 178.466 176.094 -0.099 0.000 1.047 249 V CA 2.365 64.563 62.300 -0.171 0.000 1.035 249 V CB -0.549 31.028 31.823 -0.411 0.000 0.658 249 V HN 0.556 nan 8.190 nan 0.000 0.452 250 K N 0.599 120.930 120.400 -0.114 0.000 2.155 250 K HA -0.132 4.188 4.320 -0.000 0.000 0.203 250 K C 1.617 178.196 176.600 -0.035 0.000 1.052 250 K CA 1.468 57.713 56.287 -0.070 0.000 0.948 250 K CB -0.248 32.208 32.500 -0.073 0.000 0.728 250 K HN 0.689 nan 8.250 nan 0.000 0.448 251 D N -0.938 119.449 120.400 -0.022 0.000 2.349 251 D HA 0.015 4.655 4.640 -0.000 0.000 0.224 251 D C 1.038 177.345 176.300 0.011 0.000 1.029 251 D CA 0.751 54.751 54.000 -0.002 0.000 0.879 251 D CB 0.333 41.137 40.800 0.008 0.000 0.906 251 D HN 0.245 nan 8.370 nan 0.000 0.528 252 G N -0.149 108.659 108.800 0.014 0.000 2.175 252 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 252 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 252 G C 1.088 176.012 174.900 0.040 0.000 0.982 252 G CA 0.679 45.788 45.100 0.016 0.000 0.641 252 G HN 0.749 nan 8.290 nan 0.000 0.527 253 S N -1.232 114.515 115.700 0.078 0.000 2.524 253 S HA 0.558 5.028 4.470 -0.000 0.000 0.215 253 S C 0.512 175.246 174.600 0.224 0.000 0.986 253 S CA -0.006 58.264 58.200 0.117 0.000 0.911 253 S CB 0.244 63.516 63.200 0.121 0.000 0.805 253 S HN 0.797 nan 8.310 nan 0.000 0.501 254 F N 4.386 124.404 119.950 0.113 0.000 2.404 254 F HA 0.633 5.160 4.527 -0.000 0.000 0.339 254 F C -2.585 173.265 175.800 0.083 0.000 1.105 254 F CA -2.295 55.788 58.000 0.139 0.000 1.087 254 F CB 1.436 40.584 39.000 0.246 0.000 1.143 254 F HN -0.023 nan 8.300 nan 0.000 0.491 255 P HA 0.316 nan 4.420 nan 0.000 0.286 255 P C -0.567 176.597 177.300 -0.226 0.000 1.261 255 P CA -0.309 62.076 63.100 -1.191 0.000 0.821 255 P CB 1.471 32.550 31.700 -1.036 0.000 1.013 256 G N 1.857 110.740 108.800 0.138 0.000 2.522 256 G HA2 0.354 4.314 3.960 -0.000 0.000 0.304 256 G HA3 0.354 4.314 3.960 -0.000 0.000 0.304 256 G C -1.846 173.055 174.900 0.001 0.000 1.210 256 G CA -1.589 43.561 45.100 0.085 0.000 0.960 256 G HN 0.231 nan 8.290 nan 0.000 0.497 257 P HA -0.080 nan 4.420 nan 0.000 0.218 257 P C 1.316 178.577 177.300 -0.065 0.000 1.148 257 P CA 1.148 64.228 63.100 -0.034 0.000 0.822 257 P CB 0.222 31.907 31.700 -0.026 0.000 0.784 258 E N -1.180 118.912 120.200 -0.180 0.000 2.130 258 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 258 E C 1.223 177.680 176.600 -0.239 0.000 0.998 258 E CA 1.464 57.697 56.400 -0.277 0.000 0.806 258 E CB -1.327 28.075 29.700 -0.497 0.000 0.738 258 E HN 0.582 nan 8.360 nan 0.000 0.459 259 H N -0.826 118.289 119.070 0.076 0.000 2.526 259 H HA 0.367 4.922 4.556 -0.000 0.000 0.274 259 H C 0.068 175.509 175.328 0.188 0.000 0.999 259 H CA -0.071 56.054 56.048 0.129 0.000 1.157 259 H CB 0.561 30.369 29.762 0.077 0.000 1.407 259 H HN -0.074 nan 8.280 nan 0.000 0.568 260 S N -0.136 115.702 115.700 0.229 0.000 2.786 260 S HA 0.709 5.179 4.470 -0.000 0.000 0.302 260 S C -0.858 174.005 174.600 0.438 0.000 1.080 260 S CA -0.569 57.782 58.200 0.251 0.000 0.925 260 S CB 1.566 64.802 63.200 0.060 0.000 1.325 260 S HN 0.360 nan 8.310 nan 0.000 0.576 261 F N 0.000 119.967 119.950 0.029 0.000 2.286 261 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 261 F CA 0.000 58.015 58.000 0.026 0.000 1.383 261 F CB 0.000 39.025 39.000 0.042 0.000 1.145 261 F HN 0.000 nan 8.300 nan 0.000 0.574