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 2b2x_1_M DATA FIRST_RESID 1 DATA SEQUENCE QIQLTQSPSS LSASVGDRVT ITCSASSQVN HMFWYQQKPG KAPKPWIYLT DATA SEQUENCE SYLASGVPSR FSGSGSGTDY TLTISSLQPE DFATYYCQQW SGNPWTFGQG DATA SEQUENCE TKVEIKRXXX XXADAAPTVS IFPPSSEQLT SGGASVVCFL NNFYPKDINV DATA SEQUENCE KWKIDGSERQ NGVLNSWTDQ DSKDSTYSMS STLTLTKDEY ERHNSYTCEA DATA SEQUENCE THKTSTSPIV KSFNR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.029 176.000 0.048 0.000 1.003 1 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 1 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 2 I N 1.488 122.096 120.570 0.062 0.000 2.499 2 I HA 0.330 4.499 4.170 -0.000 0.000 0.288 2 I C -0.754 175.405 176.117 0.070 0.000 1.048 2 I CA -0.571 60.771 61.300 0.070 0.000 1.062 2 I CB 2.260 40.312 38.000 0.087 0.000 1.238 2 I HN 0.492 nan 8.210 nan 0.000 0.426 3 Q N 5.378 125.217 119.800 0.065 0.000 2.282 3 Q HA 0.578 4.917 4.340 -0.000 0.000 0.260 3 Q C -1.720 174.321 176.000 0.067 0.000 0.964 3 Q CA -0.778 55.066 55.803 0.067 0.000 0.880 3 Q CB 1.700 30.475 28.738 0.062 0.000 1.286 3 Q HN 0.458 nan 8.270 nan 0.000 0.445 4 L N 3.133 124.398 121.223 0.070 0.000 2.296 4 L HA 0.483 4.822 4.340 -0.000 0.000 0.286 4 L C -0.549 176.368 176.870 0.078 0.000 1.023 4 L CA 0.053 54.931 54.840 0.062 0.000 0.812 4 L CB 1.867 43.948 42.059 0.036 0.000 1.223 4 L HN 0.661 nan 8.230 nan 0.000 0.421 5 T N 3.253 117.853 114.554 0.078 0.000 2.809 5 T HA 0.469 4.819 4.350 -0.000 0.000 0.284 5 T C -0.198 174.560 174.700 0.097 0.000 0.992 5 T CA -0.588 61.563 62.100 0.085 0.000 0.957 5 T CB 1.206 70.119 68.868 0.075 0.000 0.942 5 T HN 0.428 nan 8.240 nan 0.000 0.439 6 Q N 1.583 121.448 119.800 0.107 0.000 2.235 6 Q HA 0.643 4.983 4.340 -0.000 0.000 0.250 6 Q C -0.361 175.708 176.000 0.115 0.000 0.909 6 Q CA -0.562 55.322 55.803 0.135 0.000 0.910 6 Q CB 1.534 30.364 28.738 0.153 0.000 1.223 6 Q HN 0.600 nan 8.270 nan 0.000 0.432 7 S N 2.551 118.326 115.700 0.125 0.000 2.619 7 S HA 0.565 5.035 4.470 -0.000 0.000 0.280 7 S C -2.667 171.987 174.600 0.090 0.000 1.150 7 S CA -1.381 56.874 58.200 0.092 0.000 0.978 7 S CB 1.274 64.521 63.200 0.078 0.000 1.041 7 S HN 0.385 nan 8.310 nan 0.000 0.485 8 P HA 0.398 nan 4.420 nan 0.000 0.279 8 P C 0.273 177.611 177.300 0.063 0.000 1.276 8 P CA -0.486 62.648 63.100 0.056 0.000 0.801 8 P CB 1.039 32.764 31.700 0.040 0.000 1.127 9 S N -1.105 114.625 115.700 0.049 0.000 2.436 9 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 9 S C 0.965 175.589 174.600 0.040 0.000 1.014 9 S CA 0.781 59.008 58.200 0.044 0.000 0.950 9 S CB -0.286 62.934 63.200 0.033 0.000 0.784 9 S HN 0.769 nan 8.310 nan 0.000 0.504 10 S N 0.518 116.242 115.700 0.039 0.000 2.537 10 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 10 S C -1.339 173.287 174.600 0.045 0.000 1.142 10 S CA -1.087 57.140 58.200 0.044 0.000 0.870 10 S CB 1.680 64.897 63.200 0.028 0.000 1.112 10 S HN 0.237 nan 8.310 nan 0.000 0.466 11 L N -0.873 120.386 121.223 0.060 0.000 2.465 11 L HA 0.974 5.314 4.340 -0.000 0.000 0.257 11 L C -0.636 176.280 176.870 0.076 0.000 0.988 11 L CA -0.664 54.208 54.840 0.054 0.000 0.827 11 L CB 1.633 43.717 42.059 0.041 0.000 1.397 11 L HN 0.734 nan 8.230 nan 0.000 0.410 12 S N 0.876 116.619 115.700 0.071 0.000 2.502 12 S HA 0.989 5.458 4.470 -0.000 0.000 0.304 12 S C -0.721 173.926 174.600 0.078 0.000 1.097 12 S CA 0.344 58.605 58.200 0.101 0.000 1.045 12 S CB 1.210 64.482 63.200 0.119 0.000 1.019 12 S HN 1.494 nan 8.310 nan 0.000 0.481 13 A N 3.073 125.939 122.820 0.077 0.000 2.594 13 A HA 0.823 5.143 4.320 -0.000 0.000 0.291 13 A C -0.597 177.009 177.584 0.037 0.000 1.105 13 A CA -0.759 51.305 52.037 0.045 0.000 0.694 13 A CB 1.400 20.412 19.000 0.019 0.000 1.291 13 A HN 0.748 nan 8.150 nan 0.000 0.410 14 S N -0.019 115.691 115.700 0.017 0.000 2.616 14 S HA 0.506 4.976 4.470 -0.000 0.000 0.277 14 S C 0.505 175.101 174.600 -0.007 0.000 1.234 14 S CA -0.106 58.095 58.200 0.002 0.000 1.028 14 S CB 1.437 64.637 63.200 -0.001 0.000 0.988 14 S HN 1.851 nan 8.310 nan 0.000 0.522 15 V N 1.022 120.928 119.914 -0.013 0.000 2.673 15 V HA 0.548 4.668 4.120 -0.000 0.000 0.303 15 V C 1.118 177.198 176.094 -0.022 0.000 1.046 15 V CA 0.897 63.189 62.300 -0.014 0.000 1.126 15 V CB -0.163 31.653 31.823 -0.012 0.000 0.934 15 V HN 1.372 nan 8.190 nan 0.000 0.487 16 G N 3.397 112.178 108.800 -0.032 0.000 2.258 16 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.233 16 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.233 16 G C -0.051 174.822 174.900 -0.045 0.000 1.006 16 G CA 0.188 45.266 45.100 -0.037 0.000 0.620 16 G HN 0.939 nan 8.290 nan 0.000 0.511 17 D N 0.533 120.908 120.400 -0.041 0.000 2.382 17 D HA 0.432 5.072 4.640 -0.000 0.000 0.240 17 D C 0.934 177.193 176.300 -0.068 0.000 1.146 17 D CA 0.088 54.062 54.000 -0.044 0.000 0.897 17 D CB 0.584 41.366 40.800 -0.031 0.000 1.197 17 D HN 0.629 nan 8.370 nan 0.000 0.432 18 R N 0.836 121.295 120.500 -0.068 0.000 2.265 18 R HA 0.478 4.818 4.340 -0.000 0.000 0.319 18 R C -1.522 174.724 176.300 -0.089 0.000 1.006 18 R CA -0.566 55.480 56.100 -0.090 0.000 0.880 18 R CB 0.610 30.863 30.300 -0.079 0.000 1.077 18 R HN 0.144 nan 8.270 nan 0.000 0.454 19 V N 3.564 123.405 119.914 -0.121 0.000 2.555 19 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 19 V C -0.356 175.656 176.094 -0.137 0.000 1.038 19 V CA -0.603 61.629 62.300 -0.114 0.000 0.887 19 V CB 2.222 33.972 31.823 -0.123 0.000 0.991 19 V HN 0.870 nan 8.190 nan 0.000 0.434 20 T N 5.672 120.164 114.554 -0.104 0.000 2.890 20 T HA 0.600 4.950 4.350 -0.000 0.000 0.295 20 T C -0.528 174.128 174.700 -0.073 0.000 0.993 20 T CA -0.132 61.906 62.100 -0.103 0.000 0.979 20 T CB 0.678 69.504 68.868 -0.070 0.000 0.967 20 T HN 0.381 nan 8.240 nan 0.000 0.441 21 I N 3.146 123.654 120.570 -0.103 0.000 2.359 21 I HA 0.387 4.557 4.170 -0.000 0.000 0.294 21 I C 0.422 176.607 176.117 0.114 0.000 0.987 21 I CA -0.591 60.706 61.300 -0.005 0.000 1.225 21 I CB 1.787 39.766 38.000 -0.036 0.000 1.366 21 I HN 0.454 nan 8.210 nan 0.000 0.466 22 T N 4.539 119.207 114.554 0.190 0.000 2.895 22 T HA 0.296 4.646 4.350 -0.000 0.000 0.283 22 T C -0.817 174.078 174.700 0.325 0.000 1.014 22 T CA -0.440 61.809 62.100 0.248 0.000 1.037 22 T CB 1.557 70.509 68.868 0.141 0.000 1.006 22 T HN 0.685 nan 8.240 nan 0.000 0.468 23 C N 4.250 123.762 119.300 0.353 0.000 2.455 23 C HA 0.709 5.169 4.460 -0.000 0.000 0.321 23 C C 0.235 175.343 174.990 0.197 0.000 1.102 23 C CA -0.723 58.433 59.018 0.230 0.000 1.413 23 C CB -1.171 26.618 27.740 0.081 0.000 1.952 23 C HN 0.941 nan 8.230 nan 0.000 0.428 24 S N 5.145 120.932 115.700 0.145 0.000 2.462 24 S HA 0.805 5.275 4.470 -0.000 0.000 0.294 24 S C -0.020 174.646 174.600 0.110 0.000 1.144 24 S CA -0.191 58.088 58.200 0.132 0.000 1.088 24 S CB 1.562 64.822 63.200 0.101 0.000 1.009 24 S HN 1.507 nan 8.310 nan 0.000 0.484 25 A N 2.586 125.480 122.820 0.123 0.000 2.293 25 A HA 0.610 4.930 4.320 -0.000 0.000 0.302 25 A C 1.244 178.879 177.584 0.085 0.000 1.119 25 A CA -0.287 51.809 52.037 0.098 0.000 0.823 25 A CB 0.477 19.543 19.000 0.112 0.000 1.097 25 A HN 1.493 nan 8.150 nan 0.000 0.491 26 S N 0.284 116.028 115.700 0.073 0.000 2.481 26 S HA 0.120 4.590 4.470 -0.000 0.000 0.231 26 S C 0.645 175.282 174.600 0.062 0.000 0.996 26 S CA 0.769 59.006 58.200 0.063 0.000 0.942 26 S CB -0.668 62.565 63.200 0.056 0.000 0.768 26 S HN 1.914 nan 8.310 nan 0.000 0.520 27 S N -0.444 115.300 115.700 0.072 0.000 2.552 27 S HA 0.397 4.867 4.470 -0.000 0.000 0.272 27 S C -1.005 173.650 174.600 0.091 0.000 1.150 27 S CA -1.004 57.239 58.200 0.072 0.000 0.849 27 S CB 1.146 64.383 63.200 0.062 0.000 1.113 27 S HN 0.391 nan 8.310 nan 0.000 0.458 28 Q N 0.813 120.668 119.800 0.092 0.000 2.326 28 Q HA 0.360 4.699 4.340 -0.000 0.000 0.314 28 Q C -0.373 175.705 176.000 0.129 0.000 1.091 28 Q CA 0.178 56.050 55.803 0.115 0.000 0.974 28 Q CB 0.250 29.043 28.738 0.092 0.000 1.220 28 Q HN 1.137 nan 8.270 nan 0.000 0.398 29 V N 1.452 121.466 119.914 0.167 0.000 2.971 29 V HA 0.378 4.498 4.120 -0.000 0.000 0.309 29 V C -0.429 175.775 176.094 0.183 0.000 1.130 29 V CA -0.656 61.738 62.300 0.157 0.000 0.964 29 V CB 1.872 33.755 31.823 0.100 0.000 1.029 29 V HN 0.979 nan 8.190 nan 0.000 0.427 30 N N 0.441 119.236 118.700 0.159 0.000 2.270 30 N HA 0.231 4.971 4.740 -0.000 0.000 0.198 30 N C 0.062 175.506 175.510 -0.110 0.000 1.117 30 N CA 0.067 53.162 53.050 0.074 0.000 0.845 30 N CB -0.186 38.310 38.487 0.014 0.000 0.980 30 N HN 0.852 nan 8.380 nan 0.000 0.486 31 H N -0.971 118.106 119.070 0.011 0.000 3.064 31 H HA 0.436 4.992 4.556 -0.000 0.000 0.352 31 H C -1.522 173.368 175.328 -0.729 0.000 1.260 31 H CA -0.714 55.162 56.048 -0.286 0.000 1.160 31 H CB 1.689 31.323 29.762 -0.213 0.000 1.879 31 H HN 0.110 nan 8.280 nan 0.000 0.544 32 M N 1.594 120.699 119.600 -0.825 0.000 2.593 32 M HA 0.622 5.102 4.480 -0.000 0.000 0.290 32 M C -1.932 173.764 176.300 -1.007 0.000 1.244 32 M CA -0.391 54.395 55.300 -0.857 0.000 0.857 32 M CB 1.813 33.869 32.600 -0.907 0.000 1.738 32 M HN 0.336 nan 8.290 nan 0.000 0.461 33 F N 0.704 120.371 119.950 -0.471 0.000 2.588 33 F HA 0.774 5.301 4.527 -0.000 0.000 0.314 33 F C -1.514 174.051 175.800 -0.392 0.000 1.069 33 F CA -0.250 57.548 58.000 -0.338 0.000 0.931 33 F CB 1.736 40.483 39.000 -0.421 0.000 1.260 33 F HN 0.526 nan 8.300 nan 0.000 0.465 34 W N 0.716 122.011 121.300 -0.007 0.000 2.950 34 W HA 0.698 5.358 4.660 -0.000 0.000 0.340 34 W C -1.728 174.754 176.519 -0.060 0.000 1.139 34 W CA -0.920 56.496 57.345 0.118 0.000 1.188 34 W CB 1.339 30.931 29.460 0.220 0.000 1.426 34 W HN 0.231 nan 8.180 nan 0.000 0.531 35 Y N 0.594 121.234 120.300 0.567 0.000 2.524 35 Y HA 0.376 4.926 4.550 -0.000 0.000 0.347 35 Y C -0.301 175.695 175.900 0.159 0.000 1.005 35 Y CA -1.450 56.878 58.100 0.380 0.000 1.025 35 Y CB 2.309 40.957 38.460 0.312 0.000 1.275 35 Y HN 0.310 nan 8.280 nan 0.000 0.460 36 Q N 2.854 122.625 119.800 -0.047 0.000 2.322 36 Q HA 0.402 4.742 4.340 -0.000 0.000 0.265 36 Q C -1.480 174.295 176.000 -0.375 0.000 0.985 36 Q CA -0.781 54.623 55.803 -0.665 0.000 0.849 36 Q CB 1.814 29.577 28.738 -1.626 0.000 1.274 36 Q HN 0.830 nan 8.270 nan 0.000 0.449 37 Q N 3.699 123.305 119.800 -0.323 0.000 2.321 37 Q HA 0.404 4.744 4.340 -0.000 0.000 0.270 37 Q C -1.468 174.405 176.000 -0.213 0.000 1.032 37 Q CA -0.642 55.066 55.803 -0.158 0.000 0.784 37 Q CB 1.551 30.317 28.738 0.047 0.000 1.264 37 Q HN 0.503 nan 8.270 nan 0.000 0.448 38 K N 3.703 123.995 120.400 -0.180 0.000 2.156 38 K HA 0.493 4.813 4.320 -0.000 0.000 0.250 38 K C -2.570 174.007 176.600 -0.037 0.000 0.955 38 K CA -2.141 54.052 56.287 -0.156 0.000 0.855 38 K CB 1.218 33.587 32.500 -0.219 0.000 1.101 38 K HN 0.452 nan 8.250 nan 0.000 0.434 39 P HA -0.132 nan 4.420 nan 0.000 0.255 39 P C 0.564 177.889 177.300 0.042 0.000 1.161 39 P CA 1.398 64.539 63.100 0.069 0.000 0.768 39 P CB 0.026 31.804 31.700 0.130 0.000 0.746 40 G N 2.059 110.877 108.800 0.031 0.000 2.162 40 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 40 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 40 G C 0.168 175.069 174.900 0.002 0.000 0.976 40 G CA 0.151 45.263 45.100 0.019 0.000 0.655 40 G HN 0.538 nan 8.290 nan 0.000 0.533 41 K N -0.173 120.221 120.400 -0.010 0.000 2.306 41 K HA 0.789 5.109 4.320 -0.000 0.000 0.236 41 K C 0.506 177.087 176.600 -0.032 0.000 1.013 41 K CA -0.341 55.934 56.287 -0.020 0.000 0.857 41 K CB 1.788 34.272 32.500 -0.026 0.000 1.214 41 K HN 0.454 nan 8.250 nan 0.000 0.449 42 A N 1.844 124.646 122.820 -0.030 0.000 2.386 42 A HA 0.378 4.698 4.320 -0.000 0.000 0.248 42 A C -2.308 175.256 177.584 -0.034 0.000 1.082 42 A CA -1.051 50.961 52.037 -0.041 0.000 0.789 42 A CB -0.409 18.575 19.000 -0.027 0.000 1.025 42 A HN 0.360 nan 8.150 nan 0.000 0.490 43 P HA 0.227 nan 4.420 nan 0.000 0.270 43 P C -0.739 176.622 177.300 0.101 0.000 1.223 43 P CA 0.127 63.225 63.100 -0.003 0.000 0.785 43 P CB 0.441 32.074 31.700 -0.112 0.000 0.923 44 K N 2.564 123.081 120.400 0.194 0.000 2.397 44 K HA 0.417 4.737 4.320 -0.000 0.000 0.253 44 K C -2.655 174.208 176.600 0.439 0.000 0.932 44 K CA -2.200 54.252 56.287 0.274 0.000 0.795 44 K CB 1.552 34.203 32.500 0.252 0.000 1.159 44 K HN 0.225 nan 8.250 nan 0.000 0.424 45 P HA -0.081 nan 4.420 nan 0.000 0.263 45 P C -0.338 177.136 177.300 0.291 0.000 1.195 45 P CA 0.199 63.416 63.100 0.195 0.000 0.762 45 P CB 0.459 32.214 31.700 0.091 0.000 0.799 46 W N 4.550 125.810 121.300 -0.066 0.000 3.412 46 W HA 0.292 4.951 4.660 -0.000 0.000 0.236 46 W C -0.174 176.364 176.519 0.032 0.000 1.030 46 W CA 0.174 57.505 57.345 -0.023 0.000 1.850 46 W CB 0.592 30.057 29.460 0.008 0.000 0.979 46 W HN 0.138 nan 8.180 nan 0.000 0.716 47 I N 1.348 122.079 120.570 0.269 0.000 2.569 47 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 47 I C -1.221 175.031 176.117 0.227 0.000 1.088 47 I CA -1.128 60.285 61.300 0.188 0.000 1.047 47 I CB 2.008 40.115 38.000 0.178 0.000 1.237 47 I HN -0.138 nan 8.210 nan 0.000 0.421 48 Y N 3.811 124.122 120.300 0.018 0.000 2.545 48 Y HA 0.729 5.279 4.550 -0.000 0.000 0.348 48 Y C 0.087 175.808 175.900 -0.298 0.000 1.002 48 Y CA -1.891 56.171 58.100 -0.062 0.000 1.039 48 Y CB 1.060 39.585 38.460 0.108 0.000 1.271 48 Y HN 0.469 nan 8.280 nan 0.000 0.467 49 L N 2.895 123.598 121.223 -0.868 0.000 3.677 49 L HA -0.402 3.938 4.340 -0.000 0.000 0.464 49 L C 0.670 177.350 176.870 -0.317 0.000 1.278 49 L CA 1.129 55.446 54.840 -0.871 0.000 0.806 49 L CB -2.268 39.450 42.059 -0.569 0.000 1.610 49 L HN 1.178 nan 8.230 nan 0.000 0.867 50 T N -3.198 111.156 114.554 -0.333 0.000 12.380 50 T HA -0.350 4.000 4.350 -0.000 0.000 0.415 50 T C 0.936 175.661 174.700 0.040 0.000 1.471 50 T CA 2.353 64.469 62.100 0.028 0.000 2.420 50 T CB -0.858 68.174 68.868 0.273 0.000 2.818 50 T HN 0.898 nan 8.240 nan 0.000 0.798 51 S N -0.769 114.899 115.700 -0.054 0.000 2.817 51 S HA 0.400 4.870 4.470 -0.000 0.000 0.262 51 S C -0.145 174.273 174.600 -0.304 0.000 1.051 51 S CA -0.673 57.434 58.200 -0.156 0.000 1.185 51 S CB 0.275 63.366 63.200 -0.183 0.000 1.152 51 S HN 0.516 nan 8.310 nan 0.000 0.653 52 Y N 2.479 122.505 120.300 -0.457 0.000 2.335 52 Y HA 0.526 5.076 4.550 -0.000 0.000 0.331 52 Y C 0.468 176.081 175.900 -0.479 0.000 1.094 52 Y CA -0.823 56.908 58.100 -0.616 0.000 1.253 52 Y CB 0.548 38.240 38.460 -1.280 0.000 1.203 52 Y HN 0.168 nan 8.280 nan 0.000 0.508 53 L N 3.836 124.987 121.223 -0.119 0.000 2.326 53 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 53 L C 0.525 177.439 176.870 0.073 0.000 1.092 53 L CA -0.939 53.847 54.840 -0.090 0.000 0.810 53 L CB 0.903 42.871 42.059 -0.152 0.000 1.153 53 L HN 0.720 nan 8.230 nan 0.000 0.439 54 A N 2.417 125.257 122.820 0.034 0.000 2.366 54 A HA 0.234 4.553 4.320 -0.000 0.000 0.249 54 A C 0.450 177.987 177.584 -0.078 0.000 1.084 54 A CA -0.204 51.868 52.037 0.058 0.000 0.794 54 A CB 0.602 19.591 19.000 -0.017 0.000 1.034 54 A HN 0.698 nan 8.150 nan 0.000 0.491 55 S N 0.024 115.697 115.700 -0.045 0.000 2.544 55 S HA 0.405 4.875 4.470 -0.000 0.000 0.290 55 S C 1.379 175.917 174.600 -0.104 0.000 1.276 55 S CA 1.087 59.251 58.200 -0.060 0.000 1.075 55 S CB -0.342 62.838 63.200 -0.034 0.000 0.849 55 S HN 2.460 nan 8.310 nan 0.000 0.494 56 G N 2.963 111.697 108.800 -0.110 0.000 2.213 56 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.236 56 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.236 56 G C 0.085 174.856 174.900 -0.214 0.000 0.991 56 G CA -0.030 45.003 45.100 -0.112 0.000 0.629 56 G HN 1.035 nan 8.290 nan 0.000 0.517 57 V N 4.391 124.071 119.914 -0.390 0.000 2.470 57 V HA 0.383 4.503 4.120 -0.000 0.000 0.276 57 V C -0.792 175.134 176.094 -0.281 0.000 1.040 57 V CA -0.983 60.907 62.300 -0.683 0.000 1.008 57 V CB 1.024 32.181 31.823 -1.110 0.000 0.990 57 V HN 0.334 nan 8.190 nan 0.000 0.477 58 P HA 0.038 nan 4.420 nan 0.000 0.267 58 P C 0.920 178.290 177.300 0.117 0.000 1.200 58 P CA 0.032 63.184 63.100 0.087 0.000 0.772 58 P CB 0.686 32.514 31.700 0.213 0.000 0.855 59 S N 2.717 118.446 115.700 0.049 0.000 2.469 59 S HA -0.202 4.267 4.470 -0.000 0.000 0.238 59 S C 1.587 176.197 174.600 0.016 0.000 0.998 59 S CA 0.661 58.873 58.200 0.019 0.000 0.957 59 S CB -0.794 62.400 63.200 -0.010 0.000 0.764 59 S HN 0.628 nan 8.310 nan 0.000 0.514 60 R N -0.151 120.357 120.500 0.013 0.000 2.241 60 R HA 0.115 4.455 4.340 -0.000 0.000 0.224 60 R C -0.269 175.900 176.300 -0.218 0.000 1.101 60 R CA 0.425 56.454 56.100 -0.118 0.000 0.995 60 R CB -0.633 29.557 30.300 -0.184 0.000 0.870 60 R HN 0.413 nan 8.270 nan 0.000 0.463 61 F N 1.599 121.525 119.950 -0.040 0.000 2.379 61 F HA 0.338 4.865 4.527 -0.000 0.000 0.332 61 F C 0.646 176.381 175.800 -0.109 0.000 1.096 61 F CA -0.151 57.818 58.000 -0.051 0.000 1.105 61 F CB 1.669 40.671 39.000 0.003 0.000 1.189 61 F HN 0.101 nan 8.300 nan 0.000 0.515 62 S N 0.643 116.372 115.700 0.049 0.000 2.588 62 S HA 0.898 5.368 4.470 -0.000 0.000 0.269 62 S C -0.901 173.643 174.600 -0.093 0.000 1.157 62 S CA -0.761 57.411 58.200 -0.047 0.000 0.824 62 S CB 1.647 64.799 63.200 -0.080 0.000 1.126 62 S HN 1.031 nan 8.310 nan 0.000 0.464 63 G N -0.307 108.433 108.800 -0.101 0.000 2.682 63 G HA2 0.717 4.677 3.960 -0.000 0.000 0.300 63 G HA3 0.717 4.677 3.960 -0.000 0.000 0.300 63 G C -1.137 173.747 174.900 -0.026 0.000 1.391 63 G CA -0.383 44.662 45.100 -0.091 0.000 0.990 63 G HN 1.085 nan 8.290 nan 0.000 0.501 64 S N -0.508 115.208 115.700 0.028 0.000 2.671 64 S HA 0.976 5.445 4.470 -0.000 0.000 0.277 64 S C -0.115 174.507 174.600 0.036 0.000 1.165 64 S CA 0.598 58.809 58.200 0.019 0.000 0.822 64 S CB 1.611 64.786 63.200 -0.043 0.000 1.150 64 S HN 2.545 nan 8.310 nan 0.000 0.479 65 G N 0.608 109.327 108.800 -0.135 0.000 2.351 65 G HA2 0.463 4.423 3.960 -0.000 0.000 0.353 65 G HA3 0.463 4.423 3.960 -0.000 0.000 0.353 65 G C -0.874 173.561 174.900 -0.775 0.000 1.358 65 G CA 0.226 45.007 45.100 -0.531 0.000 0.995 65 G HN 2.033 nan 8.290 nan 0.000 0.611 66 S N -1.507 113.532 115.700 -1.101 0.000 2.597 66 S HA 0.863 5.333 4.470 -0.000 0.000 0.274 66 S C 1.060 175.445 174.600 -0.359 0.000 1.132 66 S CA 0.695 58.561 58.200 -0.556 0.000 0.835 66 S CB 1.152 64.216 63.200 -0.226 0.000 1.092 66 S HN 3.031 nan 8.310 nan 0.000 0.457 67 G N 1.871 110.665 108.800 -0.010 0.000 2.677 67 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.321 67 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.321 67 G C 0.935 175.951 174.900 0.194 0.000 1.181 67 G CA 1.901 47.047 45.100 0.076 0.000 0.965 67 G HN 2.336 nan 8.290 nan 0.000 0.548 68 T N -2.698 111.922 114.554 0.110 0.000 3.003 68 T HA 0.412 4.762 4.350 -0.000 0.000 0.261 68 T C 0.060 174.862 174.700 0.170 0.000 1.003 68 T CA 0.972 63.172 62.100 0.166 0.000 0.917 68 T CB 0.700 69.630 68.868 0.102 0.000 1.084 68 T HN 0.418 nan 8.240 nan 0.000 0.522 69 D N 1.315 121.735 120.400 0.033 0.000 2.440 69 D HA 0.406 5.046 4.640 -0.000 0.000 0.239 69 D C -1.390 174.832 176.300 -0.130 0.000 1.084 69 D CA -0.286 53.727 54.000 0.021 0.000 0.843 69 D CB 1.198 41.987 40.800 -0.019 0.000 1.097 69 D HN 0.327 nan 8.370 nan 0.000 0.531 70 Y N 0.344 120.721 120.300 0.127 0.000 2.509 70 Y HA 0.437 4.987 4.550 -0.000 0.000 0.341 70 Y C 0.908 176.997 175.900 0.315 0.000 1.038 70 Y CA -0.638 57.581 58.100 0.198 0.000 1.089 70 Y CB 2.249 40.830 38.460 0.202 0.000 1.241 70 Y HN 0.149 nan 8.280 nan 0.000 0.468 71 T N 0.665 115.458 114.554 0.397 0.000 2.903 71 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 71 T C -1.659 172.989 174.700 -0.086 0.000 1.093 71 T CA -0.874 61.353 62.100 0.212 0.000 1.002 71 T CB 1.611 70.507 68.868 0.047 0.000 1.127 71 T HN 0.674 nan 8.240 nan 0.000 0.488 72 L N 1.433 122.351 121.223 -0.509 0.000 2.346 72 L HA 0.827 5.167 4.340 -0.000 0.000 0.276 72 L C -1.074 175.554 176.870 -0.403 0.000 1.006 72 L CA -0.260 54.109 54.840 -0.785 0.000 0.817 72 L CB 2.077 43.218 42.059 -1.529 0.000 1.272 72 L HN 0.949 nan 8.230 nan 0.000 0.421 73 T N 5.733 120.125 114.554 -0.269 0.000 2.881 73 T HA 0.545 4.895 4.350 -0.000 0.000 0.290 73 T C -0.491 174.065 174.700 -0.241 0.000 1.000 73 T CA -0.239 61.732 62.100 -0.216 0.000 0.978 73 T CB 1.396 70.168 68.868 -0.159 0.000 0.997 73 T HN 0.404 nan 8.240 nan 0.000 0.443 74 I N 2.961 123.344 120.570 -0.312 0.000 2.328 74 I HA 0.195 4.365 4.170 -0.000 0.000 0.287 74 I C 1.657 177.594 176.117 -0.300 0.000 1.012 74 I CA -0.575 60.443 61.300 -0.470 0.000 1.195 74 I CB 1.663 39.324 38.000 -0.565 0.000 1.350 74 I HN 0.789 nan 8.210 nan 0.000 0.464 75 S N 3.177 118.722 115.700 -0.258 0.000 2.356 75 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 75 S C 1.054 175.565 174.600 -0.148 0.000 1.032 75 S CA 0.708 58.808 58.200 -0.168 0.000 1.005 75 S CB -0.028 63.092 63.200 -0.133 0.000 0.867 75 S HN 0.579 nan 8.310 nan 0.000 0.449 76 S N 0.772 116.373 115.700 -0.165 0.000 2.664 76 S HA 0.443 4.913 4.470 -0.000 0.000 0.262 76 S C -0.533 173.990 174.600 -0.129 0.000 1.229 76 S CA -0.804 57.325 58.200 -0.119 0.000 1.151 76 S CB 0.139 63.289 63.200 -0.083 0.000 1.054 76 S HN 0.515 nan 8.310 nan 0.000 0.483 77 L N 4.520 125.673 121.223 -0.116 0.000 2.601 77 L HA 0.108 4.448 4.340 -0.000 0.000 0.277 77 L C -0.162 176.689 176.870 -0.032 0.000 1.219 77 L CA 0.523 55.311 54.840 -0.086 0.000 0.915 77 L CB 0.391 42.420 42.059 -0.050 0.000 1.160 77 L HN 0.657 nan 8.230 nan 0.000 0.494 78 Q N 6.433 126.234 119.800 0.003 0.000 2.301 78 Q HA 0.348 4.688 4.340 -0.000 0.000 0.267 78 Q C -1.572 174.485 176.000 0.095 0.000 1.035 78 Q CA -2.119 53.711 55.803 0.045 0.000 0.856 78 Q CB 1.431 30.206 28.738 0.063 0.000 1.337 78 Q HN 0.380 nan 8.270 nan 0.000 0.450 79 P HA -0.238 nan 4.420 nan 0.000 0.216 79 P C 0.622 178.084 177.300 0.270 0.000 1.150 79 P CA 1.539 64.722 63.100 0.138 0.000 0.843 79 P CB 0.317 32.062 31.700 0.074 0.000 0.787 80 E N -0.271 120.048 120.200 0.199 0.000 2.511 80 E HA -0.108 4.242 4.350 -0.000 0.000 0.196 80 E C 0.748 177.373 176.600 0.042 0.000 1.066 80 E CA 0.330 56.822 56.400 0.154 0.000 0.871 80 E CB -0.642 29.122 29.700 0.107 0.000 0.863 80 E HN 0.108 nan 8.360 nan 0.000 0.520 81 D N 1.139 121.635 120.400 0.160 0.000 2.349 81 D HA 0.007 4.646 4.640 -0.000 0.000 0.224 81 D C 0.260 176.660 176.300 0.167 0.000 1.029 81 D CA 0.034 54.166 54.000 0.219 0.000 0.879 81 D CB -0.270 40.706 40.800 0.293 0.000 0.906 81 D HN 0.356 nan 8.370 nan 0.000 0.528 82 F N 1.076 121.101 119.950 0.125 0.000 2.572 82 F HA 0.431 4.958 4.527 -0.000 0.000 0.370 82 F C 0.211 176.029 175.800 0.030 0.000 1.103 82 F CA -0.985 57.076 58.000 0.102 0.000 1.286 82 F CB 0.508 39.540 39.000 0.053 0.000 1.105 82 F HN -0.048 nan 8.300 nan 0.000 0.583 83 A N 2.330 125.164 122.820 0.022 0.000 2.402 83 A HA 0.547 4.866 4.320 -0.000 0.000 0.295 83 A C -0.980 176.500 177.584 -0.173 0.000 1.001 83 A CA -0.871 51.021 52.037 -0.241 0.000 0.592 83 A CB 0.088 18.698 19.000 -0.650 0.000 1.404 83 A HN 0.839 nan 8.150 nan 0.000 0.493 84 T N 1.269 115.655 114.554 -0.281 0.000 2.771 84 T HA 0.622 4.972 4.350 -0.000 0.000 0.281 84 T C -1.344 173.109 174.700 -0.411 0.000 0.982 84 T CA 0.310 62.267 62.100 -0.238 0.000 0.978 84 T CB 0.179 68.909 68.868 -0.230 0.000 0.930 84 T HN 0.365 nan 8.240 nan 0.000 0.447 85 Y N 2.006 122.209 120.300 -0.161 0.000 2.341 85 Y HA 0.503 5.053 4.550 -0.000 0.000 0.337 85 Y C -0.422 175.516 175.900 0.064 0.000 1.014 85 Y CA -1.107 57.009 58.100 0.026 0.000 1.111 85 Y CB 0.944 39.481 38.460 0.128 0.000 1.194 85 Y HN 0.578 nan 8.280 nan 0.000 0.462 86 Y N 2.026 122.603 120.300 0.462 0.000 2.364 86 Y HA 0.494 5.044 4.550 -0.000 0.000 0.340 86 Y C 0.309 176.392 175.900 0.304 0.000 0.975 86 Y CA -1.322 57.006 58.100 0.380 0.000 1.089 86 Y CB 1.109 39.774 38.460 0.342 0.000 1.192 86 Y HN 0.736 nan 8.280 nan 0.000 0.454 87 C N 1.984 121.290 119.300 0.010 0.000 2.347 87 C HA 0.798 5.258 4.460 -0.000 0.000 0.366 87 C C -0.434 174.451 174.990 -0.176 0.000 1.241 87 C CA -0.589 58.016 59.018 -0.689 0.000 2.360 87 C CB 1.308 28.270 27.740 -1.295 0.000 2.290 87 C HN 0.856 nan 8.230 nan 0.000 0.587 88 Q N 1.023 120.658 119.800 -0.275 0.000 2.438 88 Q HA 0.431 4.771 4.340 -0.000 0.000 0.272 88 Q C -1.905 173.987 176.000 -0.180 0.000 0.994 88 Q CA -0.018 55.637 55.803 -0.245 0.000 0.887 88 Q CB 2.381 30.899 28.738 -0.367 0.000 1.432 88 Q HN 1.015 nan 8.270 nan 0.000 0.392 89 Q N 1.753 121.469 119.800 -0.139 0.000 2.345 89 Q HA 0.607 4.947 4.340 -0.000 0.000 0.268 89 Q C -0.424 175.642 176.000 0.111 0.000 1.054 89 Q CA -0.593 55.210 55.803 0.001 0.000 0.835 89 Q CB 0.900 29.658 28.738 0.034 0.000 1.339 89 Q HN 0.731 nan 8.270 nan 0.000 0.447 90 W N 1.070 122.359 121.300 -0.017 0.000 2.684 90 W HA 0.514 5.174 4.660 -0.000 0.000 0.381 90 W C -0.539 176.120 176.519 0.234 0.000 0.975 90 W CA -0.774 56.509 57.345 -0.103 0.000 1.789 90 W CB -1.016 28.153 29.460 -0.486 0.000 1.161 90 W HN 0.513 nan 8.180 nan 0.000 0.564 91 S N 0.468 116.503 115.700 0.559 0.000 2.528 91 S HA 0.368 4.838 4.470 -0.000 0.000 0.219 91 S C 0.968 175.702 174.600 0.223 0.000 0.985 91 S CA 0.667 59.062 58.200 0.325 0.000 0.914 91 S CB 0.352 63.733 63.200 0.302 0.000 0.776 91 S HN 0.325 nan 8.310 nan 0.000 0.526 92 G N 1.071 110.023 108.800 0.254 0.000 2.571 92 G HA2 0.597 4.557 3.960 -0.000 0.000 0.304 92 G HA3 0.597 4.557 3.960 -0.000 0.000 0.304 92 G C -1.315 173.643 174.900 0.097 0.000 1.314 92 G CA -0.888 44.297 45.100 0.142 0.000 0.975 92 G HN 0.228 nan 8.290 nan 0.000 0.485 93 N N 1.906 120.588 118.700 -0.030 0.000 2.430 93 N HA 0.529 5.269 4.740 -0.000 0.000 0.292 93 N C -2.330 173.134 175.510 -0.076 0.000 1.051 93 N CA -1.089 51.868 53.050 -0.154 0.000 0.917 93 N CB 2.329 40.679 38.487 -0.227 0.000 1.164 93 N HN 0.352 nan 8.380 nan 0.000 0.484 94 P HA 0.127 nan 4.420 nan 0.000 0.277 94 P C -0.535 176.776 177.300 0.018 0.000 1.240 94 P CA -0.422 62.607 63.100 -0.118 0.000 0.798 94 P CB 0.713 32.380 31.700 -0.055 0.000 0.979 95 W N 1.700 123.001 121.300 0.001 0.000 2.231 95 W HA 0.163 4.823 4.660 -0.000 0.000 0.341 95 W C 0.790 177.285 176.519 -0.039 0.000 1.298 95 W CA 0.465 57.794 57.345 -0.027 0.000 1.266 95 W CB -0.509 28.919 29.460 -0.052 0.000 1.172 95 W HN 0.370 nan 8.180 nan 0.000 0.568 96 T N 0.023 114.660 114.554 0.139 0.000 2.896 96 T HA 0.735 5.085 4.350 -0.000 0.000 0.297 96 T C -0.956 173.711 174.700 -0.055 0.000 1.108 96 T CA -0.854 61.307 62.100 0.101 0.000 1.004 96 T CB 1.801 70.747 68.868 0.129 0.000 1.159 96 T HN 0.026 nan 8.240 nan 0.000 0.499 97 F N 0.119 120.091 119.950 0.037 0.000 2.497 97 F HA 0.740 5.266 4.527 -0.000 0.000 0.331 97 F C 1.283 177.131 175.800 0.079 0.000 1.060 97 F CA -0.509 57.511 58.000 0.033 0.000 0.989 97 F CB 1.274 40.245 39.000 -0.049 0.000 1.245 97 F HN 1.009 nan 8.300 nan 0.000 0.486 98 G N -0.183 108.806 108.800 0.315 0.000 2.580 98 G HA2 0.360 4.320 3.960 -0.000 0.000 0.278 98 G HA3 0.360 4.320 3.960 -0.000 0.000 0.278 98 G C -0.082 175.017 174.900 0.331 0.000 1.212 98 G CA -0.540 44.698 45.100 0.229 0.000 0.939 98 G HN 0.636 nan 8.290 nan 0.000 0.513 99 Q N -0.550 119.386 119.800 0.227 0.000 2.472 99 Q HA 0.372 4.712 4.340 -0.000 0.000 0.208 99 Q C 1.134 177.241 176.000 0.179 0.000 0.958 99 Q CA 0.400 56.337 55.803 0.224 0.000 0.932 99 Q CB -0.281 28.536 28.738 0.132 0.000 1.007 99 Q HN 1.392 nan 8.270 nan 0.000 0.508 100 G N -0.679 108.161 108.800 0.065 0.000 2.692 100 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.686 100 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.686 100 G C -0.743 174.085 174.900 -0.120 0.000 1.243 100 G CA -0.516 44.373 45.100 -0.350 0.000 0.782 100 G HN 0.068 nan 8.290 nan 0.000 0.625 101 T N 1.940 116.450 114.554 -0.072 0.000 2.847 101 T HA 0.477 4.827 4.350 -0.000 0.000 0.291 101 T C 0.227 174.971 174.700 0.074 0.000 0.998 101 T CA -0.569 61.565 62.100 0.057 0.000 0.967 101 T CB 1.396 70.355 68.868 0.151 0.000 0.954 101 T HN 0.668 nan 8.240 nan 0.000 0.441 102 K N 3.761 124.193 120.400 0.053 0.000 2.284 102 K HA 0.464 4.784 4.320 -0.000 0.000 0.287 102 K C -0.139 176.546 176.600 0.142 0.000 1.081 102 K CA -0.485 55.852 56.287 0.084 0.000 0.910 102 K CB 0.547 33.082 32.500 0.058 0.000 1.088 102 K HN 0.482 nan 8.250 nan 0.000 0.478 103 V N 2.945 122.989 119.914 0.216 0.000 2.472 103 V HA 0.482 4.602 4.120 -0.000 0.000 0.290 103 V C -0.735 175.510 176.094 0.251 0.000 1.037 103 V CA -0.487 61.941 62.300 0.212 0.000 0.908 103 V CB 1.554 33.506 31.823 0.216 0.000 0.985 103 V HN 0.930 nan 8.190 nan 0.000 0.454 104 E N 5.660 125.986 120.200 0.211 0.000 2.299 104 E HA 0.510 4.860 4.350 -0.000 0.000 0.265 104 E C -1.203 175.509 176.600 0.186 0.000 0.911 104 E CA -1.001 55.537 56.400 0.230 0.000 0.789 104 E CB 2.230 32.084 29.700 0.256 0.000 1.246 104 E HN 0.929 nan 8.360 nan 0.000 0.427 105 I N 0.428 121.085 120.570 0.145 0.000 2.377 105 I HA 0.500 4.669 4.170 -0.000 0.000 0.293 105 I C -0.298 175.830 176.117 0.018 0.000 0.987 105 I CA -0.853 60.493 61.300 0.077 0.000 1.185 105 I CB 1.365 39.395 38.000 0.049 0.000 1.341 105 I HN 0.446 nan 8.210 nan 0.000 0.455 106 K N 5.769 126.175 120.400 0.011 0.000 2.219 106 K HA 0.458 4.778 4.320 -0.000 0.000 0.258 106 K C -0.224 176.201 176.600 -0.291 0.000 1.008 106 K CA -0.179 56.074 56.287 -0.058 0.000 0.928 106 K CB 0.903 33.431 32.500 0.046 0.000 0.983 106 K HN 0.943 nan 8.250 nan 0.000 0.484 114 D N 0.869 121.389 120.400 0.199 0.000 2.423 114 D HA 0.505 5.145 4.640 -0.000 0.000 0.238 114 D C 0.293 176.741 176.300 0.247 0.000 1.142 114 D CA 1.567 55.756 54.000 0.316 0.000 0.884 114 D CB 1.257 42.205 40.800 0.247 0.000 1.199 114 D HN 1.130 nan 8.370 nan 0.000 0.438 115 A N 1.016 124.022 122.820 0.310 0.000 2.437 115 A HA 0.660 4.980 4.320 -0.000 0.000 0.293 115 A C -0.448 177.249 177.584 0.189 0.000 1.038 115 A CA -0.716 51.444 52.037 0.205 0.000 0.708 115 A CB 1.299 20.388 19.000 0.148 0.000 1.251 115 A HN 0.553 nan 8.150 nan 0.000 0.409 116 A N 4.238 127.140 122.820 0.136 0.000 2.462 116 A HA 0.650 4.970 4.320 -0.000 0.000 0.243 116 A C -2.050 175.552 177.584 0.030 0.000 1.076 116 A CA -1.008 51.067 52.037 0.064 0.000 0.773 116 A CB -0.382 18.665 19.000 0.078 0.000 1.010 116 A HN 0.609 nan 8.150 nan 0.000 0.493 117 P HA 0.165 nan 4.420 nan 0.000 0.275 117 P C -0.514 176.795 177.300 0.015 0.000 1.228 117 P CA 0.040 63.144 63.100 0.006 0.000 0.786 117 P CB 0.656 32.205 31.700 -0.253 0.000 0.927 118 T N 1.984 116.577 114.554 0.065 0.000 2.762 118 T HA 0.296 4.646 4.350 -0.000 0.000 0.303 118 T C 0.296 175.033 174.700 0.062 0.000 0.977 118 T CA -0.421 61.712 62.100 0.056 0.000 0.961 118 T CB -0.027 68.884 68.868 0.071 0.000 0.944 118 T HN 0.300 nan 8.240 nan 0.000 0.481 119 V N 2.020 121.948 119.914 0.022 0.000 2.407 119 V HA 0.767 4.887 4.120 -0.000 0.000 0.278 119 V C -0.108 175.998 176.094 0.020 0.000 1.037 119 V CA -0.542 61.769 62.300 0.018 0.000 0.900 119 V CB 1.296 33.088 31.823 -0.052 0.000 0.983 119 V HN 0.687 nan 8.190 nan 0.000 0.459 120 S N 6.464 122.208 115.700 0.072 0.000 2.519 120 S HA 0.673 5.143 4.470 -0.000 0.000 0.309 120 S C -0.464 174.062 174.600 -0.123 0.000 1.100 120 S CA -0.450 57.732 58.200 -0.030 0.000 1.059 120 S CB 1.572 64.857 63.200 0.141 0.000 1.008 120 S HN 0.957 nan 8.310 nan 0.000 0.478 121 I N 2.947 123.345 120.570 -0.286 0.000 2.460 121 I HA 0.647 4.817 4.170 -0.000 0.000 0.298 121 I C -1.792 174.059 176.117 -0.442 0.000 0.989 121 I CA -1.058 60.157 61.300 -0.142 0.000 1.173 121 I CB 0.876 38.925 38.000 0.081 0.000 1.338 121 I HN 0.535 nan 8.210 nan 0.000 0.456 122 F N 6.562 126.513 119.950 0.002 0.000 2.539 122 F HA 0.517 5.044 4.527 -0.000 0.000 0.318 122 F C -2.348 173.297 175.800 -0.258 0.000 1.135 122 F CA -2.086 55.830 58.000 -0.139 0.000 0.915 122 F CB 1.610 40.534 39.000 -0.128 0.000 1.176 122 F HN 0.264 nan 8.300 nan 0.000 0.440 123 P HA 0.228 nan 4.420 nan 0.000 0.274 123 P C -2.579 174.544 177.300 -0.297 0.000 1.231 123 P CA -1.253 61.453 63.100 -0.656 0.000 0.790 123 P CB 0.175 31.325 31.700 -0.916 0.000 0.951 124 P HA 0.004 nan 4.420 nan 0.000 0.265 124 P C 0.035 177.206 177.300 -0.214 0.000 1.193 124 P CA 0.319 63.217 63.100 -0.338 0.000 0.765 124 P CB 0.239 31.581 31.700 -0.596 0.000 0.823 125 S N 1.848 117.453 115.700 -0.159 0.000 2.560 125 S HA 0.043 4.513 4.470 -0.000 0.000 0.284 125 S C 1.572 176.116 174.600 -0.092 0.000 1.327 125 S CA 0.169 58.305 58.200 -0.105 0.000 1.055 125 S CB 0.021 63.167 63.200 -0.090 0.000 0.868 125 S HN 0.511 nan 8.310 nan 0.000 0.506 126 S N 3.331 118.996 115.700 -0.059 0.000 2.447 126 S HA -0.091 4.379 4.470 -0.000 0.000 0.233 126 S C 1.263 175.840 174.600 -0.038 0.000 1.006 126 S CA 1.067 59.245 58.200 -0.037 0.000 0.957 126 S CB -0.492 62.699 63.200 -0.016 0.000 0.773 126 S HN 0.862 nan 8.310 nan 0.000 0.507 127 E N 0.977 121.151 120.200 -0.043 0.000 2.274 127 E HA -0.139 4.210 4.350 -0.000 0.000 0.194 127 E C 2.222 178.794 176.600 -0.047 0.000 0.996 127 E CA 0.993 57.370 56.400 -0.039 0.000 0.840 127 E CB -0.120 29.558 29.700 -0.038 0.000 0.772 127 E HN 0.805 nan 8.360 nan 0.000 0.491 128 Q N 0.762 120.523 119.800 -0.065 0.000 2.123 128 Q HA -0.069 4.271 4.340 -0.000 0.000 0.196 128 Q C 2.192 178.152 176.000 -0.068 0.000 0.958 128 Q CA 0.437 56.196 55.803 -0.073 0.000 0.841 128 Q CB 0.091 28.768 28.738 -0.102 0.000 0.915 128 Q HN 0.252 nan 8.270 nan 0.000 0.455 129 L N 1.256 122.436 121.223 -0.072 0.000 2.043 129 L HA -0.210 4.129 4.340 -0.000 0.000 0.212 129 L C 2.650 179.506 176.870 -0.023 0.000 1.075 129 L CA 1.907 56.717 54.840 -0.049 0.000 0.752 129 L CB -1.049 40.993 42.059 -0.028 0.000 0.891 129 L HN 0.484 nan 8.230 nan 0.000 0.432 130 T N -4.733 109.809 114.554 -0.021 0.000 2.969 130 T HA -0.134 4.216 4.350 -0.000 0.000 0.271 130 T C 1.572 176.263 174.700 -0.015 0.000 1.127 130 T CA 1.433 63.525 62.100 -0.013 0.000 1.102 130 T CB -0.239 68.621 68.868 -0.013 0.000 0.855 130 T HN 0.220 nan 8.240 nan 0.000 0.536 131 S N -0.057 115.630 115.700 -0.022 0.000 2.540 131 S HA 0.504 4.974 4.470 -0.000 0.000 0.218 131 S C 1.660 176.249 174.600 -0.019 0.000 0.977 131 S CA 0.062 58.249 58.200 -0.021 0.000 0.918 131 S CB 0.340 63.524 63.200 -0.027 0.000 0.806 131 S HN 0.943 nan 8.310 nan 0.000 0.496 132 G N 0.913 109.702 108.800 -0.017 0.000 2.176 132 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.232 132 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.232 132 G C 0.160 175.049 174.900 -0.019 0.000 0.986 132 G CA -0.347 44.746 45.100 -0.011 0.000 0.643 132 G HN 0.823 nan 8.290 nan 0.000 0.522 133 G N -0.868 107.909 108.800 -0.039 0.000 2.498 133 G HA2 0.911 4.871 3.960 -0.000 0.000 0.312 133 G HA3 0.911 4.871 3.960 -0.000 0.000 0.312 133 G C -0.546 174.291 174.900 -0.106 0.000 1.230 133 G CA -0.046 45.018 45.100 -0.059 0.000 0.968 133 G HN 1.649 nan 8.290 nan 0.000 0.481 134 A N 0.568 123.300 122.820 -0.146 0.000 2.414 134 A HA 0.732 5.052 4.320 -0.000 0.000 0.286 134 A C -0.406 177.003 177.584 -0.292 0.000 1.073 134 A CA -0.477 51.390 52.037 -0.282 0.000 0.727 134 A CB 1.429 20.175 19.000 -0.424 0.000 1.215 134 A HN 0.741 nan 8.150 nan 0.000 0.430 135 S N 0.941 116.470 115.700 -0.285 0.000 2.456 135 S HA 0.527 4.997 4.470 -0.000 0.000 0.316 135 S C -0.453 173.983 174.600 -0.275 0.000 1.089 135 S CA -0.507 57.539 58.200 -0.256 0.000 1.101 135 S CB 1.528 64.616 63.200 -0.187 0.000 0.995 135 S HN 1.065 nan 8.310 nan 0.000 0.468 136 V N 5.586 125.321 119.914 -0.299 0.000 2.394 136 V HA 0.616 4.736 4.120 -0.000 0.000 0.282 136 V C -0.646 175.378 176.094 -0.117 0.000 1.031 136 V CA -0.226 61.965 62.300 -0.181 0.000 0.881 136 V CB 1.306 33.036 31.823 -0.155 0.000 0.982 136 V HN 0.660 nan 8.190 nan 0.000 0.451 137 V N 6.252 126.190 119.914 0.039 0.000 2.628 137 V HA 0.547 4.667 4.120 -0.000 0.000 0.306 137 V C -0.249 175.921 176.094 0.127 0.000 1.045 137 V CA -0.537 61.765 62.300 0.004 0.000 0.905 137 V CB 1.682 33.347 31.823 -0.263 0.000 0.997 137 V HN 1.021 nan 8.190 nan 0.000 0.436 138 C N 5.709 125.042 119.300 0.055 0.000 2.431 138 C HA 0.767 5.227 4.460 -0.000 0.000 0.321 138 C C -1.131 173.782 174.990 -0.129 0.000 1.202 138 C CA -0.638 58.378 59.018 -0.003 0.000 1.398 138 C CB 0.251 27.969 27.740 -0.036 0.000 2.047 138 C HN 0.670 nan 8.230 nan 0.000 0.465 139 F N 5.687 125.740 119.950 0.172 0.000 2.436 139 F HA 0.690 5.216 4.527 -0.000 0.000 0.340 139 F C -0.143 175.694 175.800 0.063 0.000 1.113 139 F CA -0.988 57.086 58.000 0.124 0.000 1.022 139 F CB 1.528 40.633 39.000 0.174 0.000 1.128 139 F HN 0.271 nan 8.300 nan 0.000 0.466 140 L N 4.141 125.514 121.223 0.249 0.000 2.337 140 L HA 0.372 4.712 4.340 -0.000 0.000 0.269 140 L C -0.494 176.544 176.870 0.279 0.000 1.018 140 L CA -0.281 54.625 54.840 0.110 0.000 0.876 140 L CB 0.590 42.574 42.059 -0.125 0.000 1.236 140 L HN 0.518 nan 8.230 nan 0.000 0.436 141 N N 1.957 120.808 118.700 0.252 0.000 2.456 141 N HA 0.371 5.111 4.740 -0.000 0.000 0.296 141 N C -0.470 175.201 175.510 0.270 0.000 1.102 141 N CA -0.946 52.256 53.050 0.254 0.000 0.924 141 N CB 0.662 39.222 38.487 0.122 0.000 1.186 141 N HN 0.450 nan 8.380 nan 0.000 0.492 142 N N 0.499 119.303 118.700 0.174 0.000 2.650 142 N HA -0.213 4.527 4.740 -0.000 0.000 0.272 142 N C -1.496 174.097 175.510 0.138 0.000 1.058 142 N CA 0.768 53.859 53.050 0.070 0.000 0.765 142 N CB -1.339 37.170 38.487 0.037 0.000 0.902 142 N HN 0.391 nan 8.380 nan 0.000 0.551 143 F N -1.767 118.215 119.950 0.054 0.000 2.594 143 F HA 0.872 5.399 4.527 -0.000 0.000 0.335 143 F C -0.308 175.623 175.800 0.218 0.000 1.058 143 F CA -1.650 56.348 58.000 -0.003 0.000 0.981 143 F CB 1.369 40.208 39.000 -0.270 0.000 1.289 143 F HN 0.055 nan 8.300 nan 0.000 0.490 144 Y N 0.795 121.225 120.300 0.217 0.000 2.474 144 Y HA 0.487 5.036 4.550 -0.000 0.000 0.326 144 Y C -3.051 173.125 175.900 0.460 0.000 1.160 144 Y CA -2.191 56.079 58.100 0.283 0.000 1.056 144 Y CB 2.184 40.731 38.460 0.144 0.000 1.330 144 Y HN 0.447 nan 8.280 nan 0.000 0.447 145 P HA 0.098 nan 4.420 nan 0.000 0.274 145 P C -0.195 176.981 177.300 -0.208 0.000 1.264 145 P CA 0.167 62.759 63.100 -0.848 0.000 0.795 145 P CB 0.667 32.054 31.700 -0.522 0.000 1.064 146 K N -0.593 119.525 120.400 -0.470 0.000 2.228 146 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 146 K C -0.177 176.419 176.600 -0.006 0.000 1.051 146 K CA 0.778 56.776 56.287 -0.481 0.000 0.960 146 K CB -0.476 31.222 32.500 -1.337 0.000 0.743 146 K HN 0.298 nan 8.250 nan 0.000 0.458 147 D N 1.968 122.326 120.400 -0.070 0.000 2.472 147 D HA 0.085 4.725 4.640 -0.000 0.000 0.248 147 D C -0.231 176.150 176.300 0.136 0.000 1.174 147 D CA 0.766 54.756 54.000 -0.018 0.000 0.883 147 D CB 0.933 41.682 40.800 -0.085 0.000 1.149 147 D HN 0.254 nan 8.370 nan 0.000 0.488 148 I N 1.633 122.273 120.570 0.118 0.000 2.908 148 I HA 0.184 4.354 4.170 -0.000 0.000 0.300 148 I C -1.690 174.467 176.117 0.068 0.000 1.385 148 I CA -0.729 60.630 61.300 0.099 0.000 1.004 148 I CB 2.526 40.512 38.000 -0.024 0.000 1.309 148 I HN 0.203 nan 8.210 nan 0.000 0.449 149 N N 5.098 123.810 118.700 0.020 0.000 2.238 149 N HA 0.653 5.392 4.740 -0.000 0.000 0.302 149 N C -2.159 173.333 175.510 -0.030 0.000 1.072 149 N CA -0.267 52.795 53.050 0.020 0.000 0.792 149 N CB 2.676 41.167 38.487 0.006 0.000 1.425 149 N HN 0.348 nan 8.380 nan 0.000 0.478 150 V N 2.886 122.785 119.914 -0.026 0.000 2.623 150 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 150 V C -0.618 175.410 176.094 -0.110 0.000 1.054 150 V CA -0.728 61.502 62.300 -0.117 0.000 0.882 150 V CB 1.943 33.675 31.823 -0.152 0.000 1.002 150 V HN 0.575 nan 8.190 nan 0.000 0.424 151 K N 3.370 123.666 120.400 -0.174 0.000 2.397 151 K HA 0.479 4.798 4.320 -0.000 0.000 0.253 151 K C -1.587 174.908 176.600 -0.176 0.000 0.932 151 K CA -0.556 55.673 56.287 -0.097 0.000 0.795 151 K CB 2.452 34.930 32.500 -0.037 0.000 1.159 151 K HN 0.564 nan 8.250 nan 0.000 0.424 152 W N 2.309 123.606 121.300 -0.006 0.000 2.365 152 W HA 0.340 5.000 4.660 -0.000 0.000 0.316 152 W C 0.219 176.718 176.519 -0.034 0.000 1.164 152 W CA -0.253 57.089 57.345 -0.005 0.000 1.204 152 W CB 1.040 30.511 29.460 0.018 0.000 1.213 152 W HN 0.186 nan 8.180 nan 0.000 0.539 153 K N 4.667 125.186 120.400 0.198 0.000 2.507 153 K HA 0.401 4.721 4.320 -0.000 0.000 0.252 153 K C -0.957 175.611 176.600 -0.054 0.000 0.943 153 K CA -0.696 55.613 56.287 0.036 0.000 0.808 153 K CB 0.972 33.456 32.500 -0.027 0.000 1.142 153 K HN 0.555 nan 8.250 nan 0.000 0.426 154 I N 1.343 121.799 120.570 -0.190 0.000 2.330 154 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 154 I C -0.854 174.996 176.117 -0.445 0.000 1.025 154 I CA -0.466 60.547 61.300 -0.479 0.000 1.197 154 I CB 1.029 38.655 38.000 -0.624 0.000 1.358 154 I HN 0.644 nan 8.210 nan 0.000 0.467 155 D N 5.180 125.355 120.400 -0.376 0.000 2.737 155 D HA -0.155 4.485 4.640 -0.000 0.000 0.243 155 D C 1.123 177.319 176.300 -0.173 0.000 1.109 155 D CA 1.524 55.374 54.000 -0.249 0.000 0.702 155 D CB -1.009 39.650 40.800 -0.235 0.000 1.068 155 D HN 1.320 nan 8.370 nan 0.000 0.432 156 G N 0.142 108.855 108.800 -0.144 0.000 2.225 156 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 156 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 156 G C 0.185 175.030 174.900 -0.091 0.000 1.024 156 G CA 0.989 46.029 45.100 -0.100 0.000 0.784 156 G HN 1.342 nan 8.290 nan 0.000 0.507 157 S N -1.138 114.496 115.700 -0.110 0.000 2.614 157 S HA 0.605 5.074 4.470 -0.000 0.000 0.288 157 S C -0.430 174.129 174.600 -0.067 0.000 1.137 157 S CA -0.338 57.808 58.200 -0.089 0.000 0.992 157 S CB 2.466 65.599 63.200 -0.111 0.000 1.026 157 S HN 0.693 nan 8.310 nan 0.000 0.486 158 E N 1.556 121.736 120.200 -0.034 0.000 2.608 158 E HA 0.208 4.558 4.350 -0.000 0.000 0.259 158 E C -0.187 176.417 176.600 0.006 0.000 0.951 158 E CA 0.599 56.997 56.400 -0.003 0.000 0.945 158 E CB 0.378 30.080 29.700 0.002 0.000 0.916 158 E HN 0.604 nan 8.360 nan 0.000 0.477 159 R N 2.423 122.954 120.500 0.051 0.000 2.673 159 R HA 0.332 4.672 4.340 -0.000 0.000 0.281 159 R C -1.336 175.029 176.300 0.109 0.000 0.991 159 R CA -0.202 55.932 56.100 0.057 0.000 0.896 159 R CB 1.040 31.363 30.300 0.038 0.000 1.201 159 R HN 0.674 nan 8.270 nan 0.000 0.457 160 Q N 2.627 122.471 119.800 0.074 0.000 2.171 160 Q HA 0.086 4.426 4.340 -0.000 0.000 0.230 160 Q C -0.573 175.455 176.000 0.047 0.000 0.748 160 Q CA -0.360 55.494 55.803 0.085 0.000 1.003 160 Q CB -0.151 28.647 28.738 0.100 0.000 1.351 160 Q HN 0.694 nan 8.270 nan 0.000 0.368 161 N N 1.289 120.003 118.700 0.024 0.000 2.207 161 N HA -0.045 4.695 4.740 -0.000 0.000 0.182 161 N C 0.954 176.465 175.510 0.002 0.000 1.020 161 N CA 1.711 54.770 53.050 0.015 0.000 0.858 161 N CB -0.039 38.457 38.487 0.015 0.000 0.991 161 N HN 0.305 nan 8.380 nan 0.000 0.427 162 G N 0.947 109.732 108.800 -0.025 0.000 4.828 162 G HA2 0.467 4.427 3.960 -0.000 0.000 0.294 162 G HA3 0.467 4.427 3.960 -0.000 0.000 0.294 162 G C -0.891 173.959 174.900 -0.083 0.000 1.288 162 G CA -0.361 44.711 45.100 -0.045 0.000 0.987 162 G HN 0.097 nan 8.290 nan 0.000 0.587 163 V N 1.386 121.273 119.914 -0.045 0.000 2.509 163 V HA 0.523 4.643 4.120 -0.000 0.000 0.284 163 V C -0.022 176.074 176.094 0.004 0.000 1.047 163 V CA -0.430 61.850 62.300 -0.035 0.000 0.952 163 V CB 1.602 33.481 31.823 0.094 0.000 0.988 163 V HN 0.269 nan 8.190 nan 0.000 0.469 164 L N 5.179 126.393 121.223 -0.015 0.000 2.406 164 L HA 0.550 4.890 4.340 -0.000 0.000 0.272 164 L C -0.391 176.439 176.870 -0.067 0.000 0.980 164 L CA -0.327 54.499 54.840 -0.023 0.000 0.831 164 L CB 1.854 43.892 42.059 -0.034 0.000 1.253 164 L HN 0.675 nan 8.230 nan 0.000 0.406 165 N N 1.177 119.789 118.700 -0.147 0.000 2.404 165 N HA 0.634 5.374 4.740 -0.000 0.000 0.297 165 N C -1.110 173.989 175.510 -0.684 0.000 1.163 165 N CA -0.536 52.251 53.050 -0.437 0.000 0.864 165 N CB 2.364 40.515 38.487 -0.561 0.000 1.247 165 N HN 0.396 nan 8.380 nan 0.000 0.510 166 S N 0.782 115.973 115.700 -0.848 0.000 2.546 166 S HA 0.513 4.983 4.470 -0.000 0.000 0.272 166 S C -2.030 172.261 174.600 -0.516 0.000 1.140 166 S CA -0.697 57.190 58.200 -0.522 0.000 0.920 166 S CB 0.816 63.935 63.200 -0.135 0.000 1.083 166 S HN 0.519 nan 8.310 nan 0.000 0.476 167 W N 3.222 124.600 121.300 0.130 0.000 2.785 167 W HA 0.351 5.010 4.660 -0.000 0.000 0.333 167 W C 0.437 177.040 176.519 0.139 0.000 1.062 167 W CA -0.882 56.556 57.345 0.156 0.000 1.233 167 W CB 1.541 31.087 29.460 0.143 0.000 1.413 167 W HN 0.800 nan 8.180 nan 0.000 0.489 168 T N -1.313 113.449 114.554 0.346 0.000 2.788 168 T HA 0.159 4.509 4.350 -0.000 0.000 0.287 168 T C 0.132 174.993 174.700 0.269 0.000 1.007 168 T CA -0.334 61.905 62.100 0.232 0.000 1.005 168 T CB 1.680 70.630 68.868 0.137 0.000 1.012 168 T HN 0.214 nan 8.240 nan 0.000 0.530 169 D N -0.048 120.460 120.400 0.181 0.000 2.447 169 D HA 0.135 4.775 4.640 -0.000 0.000 0.265 169 D C 0.300 176.608 176.300 0.013 0.000 1.250 169 D CA -0.358 53.753 54.000 0.185 0.000 1.046 169 D CB 0.698 41.590 40.800 0.153 0.000 1.095 169 D HN 0.710 nan 8.370 nan 0.000 0.555 170 Q N 0.936 120.634 119.800 -0.169 0.000 2.300 170 Q HA -0.056 4.284 4.340 -0.000 0.000 0.280 170 Q C -0.237 175.337 176.000 -0.710 0.000 1.033 170 Q CA 0.128 55.441 55.803 -0.815 0.000 0.903 170 Q CB 0.546 28.776 28.738 -0.846 0.000 1.195 170 Q HN 0.271 nan 8.270 nan 0.000 0.386 171 D N 1.869 121.899 120.400 -0.617 0.000 2.458 171 D HA -0.055 4.585 4.640 -0.000 0.000 0.243 171 D C 0.491 176.548 176.300 -0.405 0.000 1.146 171 D CA 0.384 54.155 54.000 -0.382 0.000 0.877 171 D CB 0.945 41.577 40.800 -0.279 0.000 1.176 171 D HN 0.739 nan 8.370 nan 0.000 0.461 172 S N 3.081 118.678 115.700 -0.172 0.000 2.561 172 S HA -0.046 4.423 4.470 -0.000 0.000 0.225 172 S C 1.229 175.847 174.600 0.030 0.000 0.977 172 S CA 0.449 58.677 58.200 0.048 0.000 0.926 172 S CB 0.244 63.609 63.200 0.275 0.000 0.769 172 S HN 0.478 nan 8.310 nan 0.000 0.533 173 K N 1.203 121.578 120.400 -0.043 0.000 2.262 173 K HA 0.096 4.416 4.320 -0.000 0.000 0.200 173 K C 1.015 177.578 176.600 -0.061 0.000 1.058 173 K CA 1.008 57.277 56.287 -0.030 0.000 0.974 173 K CB 0.074 32.557 32.500 -0.028 0.000 0.910 173 K HN 0.490 nan 8.250 nan 0.000 0.484 174 D N -0.862 119.473 120.400 -0.109 0.000 2.527 174 D HA 0.073 4.713 4.640 -0.000 0.000 0.224 174 D C -0.354 175.831 176.300 -0.193 0.000 1.217 174 D CA -0.070 53.856 54.000 -0.122 0.000 0.819 174 D CB 0.563 41.305 40.800 -0.097 0.000 1.061 174 D HN -0.101 nan 8.370 nan 0.000 0.515 175 S N -0.484 115.053 115.700 -0.272 0.000 3.561 175 S HA -0.169 4.301 4.470 -0.000 0.000 0.318 175 S C 0.584 174.923 174.600 -0.435 0.000 1.181 175 S CA 1.176 59.143 58.200 -0.389 0.000 0.916 175 S CB -2.462 60.546 63.200 -0.320 0.000 0.966 175 S HN 0.860 nan 8.310 nan 0.000 0.550 176 T N -1.600 112.720 114.554 -0.390 0.000 2.910 176 T HA 0.773 5.123 4.350 -0.000 0.000 0.279 176 T C -0.397 173.951 174.700 -0.588 0.000 0.989 176 T CA -0.644 61.255 62.100 -0.335 0.000 0.968 176 T CB 1.053 69.817 68.868 -0.173 0.000 1.135 176 T HN 0.144 nan 8.240 nan 0.000 0.562 177 Y N -0.751 119.288 120.300 -0.434 0.000 2.524 177 Y HA 0.667 5.216 4.550 -0.000 0.000 0.344 177 Y C 0.387 175.923 175.900 -0.606 0.000 1.012 177 Y CA -0.771 56.999 58.100 -0.550 0.000 1.068 177 Y CB 2.701 40.733 38.460 -0.713 0.000 1.249 177 Y HN 0.793 nan 8.280 nan 0.000 0.468 178 S N 2.695 118.430 115.700 0.059 0.000 2.599 178 S HA 0.751 5.221 4.470 -0.000 0.000 0.287 178 S C -1.337 173.557 174.600 0.489 0.000 1.105 178 S CA -0.908 57.495 58.200 0.337 0.000 0.899 178 S CB 2.050 65.348 63.200 0.164 0.000 1.100 178 S HN 0.655 nan 8.310 nan 0.000 0.482 179 M N 1.845 121.724 119.600 0.465 0.000 2.421 179 M HA 0.572 5.052 4.480 -0.000 0.000 0.287 179 M C -1.721 174.671 176.300 0.154 0.000 1.183 179 M CA -0.279 55.165 55.300 0.239 0.000 0.916 179 M CB 2.089 34.828 32.600 0.231 0.000 1.701 179 M HN 0.626 nan 8.290 nan 0.000 0.470 180 S N 2.005 117.716 115.700 0.019 0.000 2.502 180 S HA 0.700 5.170 4.470 -0.000 0.000 0.304 180 S C -1.469 173.091 174.600 -0.067 0.000 1.097 180 S CA -0.429 57.826 58.200 0.091 0.000 1.045 180 S CB 1.746 65.063 63.200 0.195 0.000 1.019 180 S HN 0.711 nan 8.310 nan 0.000 0.481 181 S N 3.233 118.941 115.700 0.014 0.000 2.605 181 S HA 0.660 5.130 4.470 -0.000 0.000 0.308 181 S C -1.086 173.652 174.600 0.230 0.000 1.113 181 S CA -0.401 57.871 58.200 0.120 0.000 1.049 181 S CB 1.053 64.388 63.200 0.226 0.000 1.001 181 S HN 0.731 nan 8.310 nan 0.000 0.480 182 T N 5.411 120.012 114.554 0.079 0.000 2.791 182 T HA 0.398 4.748 4.350 -0.000 0.000 0.288 182 T C -0.795 173.766 174.700 -0.232 0.000 0.999 182 T CA -0.412 61.649 62.100 -0.066 0.000 0.952 182 T CB 0.895 69.708 68.868 -0.090 0.000 0.938 182 T HN 0.553 nan 8.240 nan 0.000 0.444 183 L N 4.252 125.138 121.223 -0.562 0.000 2.257 183 L HA 0.578 4.918 4.340 -0.000 0.000 0.290 183 L C -0.321 176.310 176.870 -0.398 0.000 1.044 183 L CA 0.267 54.709 54.840 -0.664 0.000 0.810 183 L CB 0.703 41.989 42.059 -1.288 0.000 1.193 183 L HN 0.525 nan 8.230 nan 0.000 0.425 184 T N 6.814 121.223 114.554 -0.242 0.000 2.770 184 T HA 0.637 4.987 4.350 -0.000 0.000 0.283 184 T C -0.138 174.498 174.700 -0.107 0.000 0.988 184 T CA -0.309 61.690 62.100 -0.169 0.000 0.957 184 T CB 0.709 69.502 68.868 -0.125 0.000 0.930 184 T HN 0.484 nan 8.240 nan 0.000 0.443 185 L N 1.900 123.073 121.223 -0.084 0.000 2.256 185 L HA 0.707 5.047 4.340 -0.000 0.000 0.261 185 L C 1.003 177.867 176.870 -0.011 0.000 1.022 185 L CA -1.353 53.481 54.840 -0.010 0.000 0.828 185 L CB 1.619 43.723 42.059 0.075 0.000 1.374 185 L HN 0.605 nan 8.230 nan 0.000 0.436 186 T N -3.432 111.136 114.554 0.024 0.000 2.847 186 T HA 0.181 4.531 4.350 -0.000 0.000 0.279 186 T C 0.786 175.516 174.700 0.050 0.000 0.984 186 T CA -0.571 61.540 62.100 0.017 0.000 0.988 186 T CB 1.463 70.343 68.868 0.020 0.000 1.040 186 T HN 0.698 nan 8.240 nan 0.000 0.528 187 K N 0.557 120.981 120.400 0.040 0.000 2.063 187 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 187 K C 1.423 178.087 176.600 0.107 0.000 1.048 187 K CA 2.197 58.533 56.287 0.081 0.000 0.928 187 K CB -0.524 32.005 32.500 0.048 0.000 0.713 187 K HN 0.723 nan 8.250 nan 0.000 0.442 188 D N 0.610 121.044 120.400 0.057 0.000 2.103 188 D HA -0.189 4.450 4.640 -0.000 0.000 0.190 188 D C 1.765 178.079 176.300 0.025 0.000 0.997 188 D CA 1.869 55.887 54.000 0.030 0.000 0.833 188 D CB -0.117 40.690 40.800 0.012 0.000 0.961 188 D HN 0.391 nan 8.370 nan 0.000 0.447 189 E N -0.374 119.856 120.200 0.050 0.000 2.038 189 E HA -0.255 4.094 4.350 -0.000 0.000 0.195 189 E C 2.054 178.725 176.600 0.118 0.000 1.000 189 E CA 0.996 57.431 56.400 0.058 0.000 0.803 189 E CB -0.379 29.392 29.700 0.118 0.000 0.750 189 E HN 0.372 nan 8.360 nan 0.000 0.448 190 Y N 2.028 122.373 120.300 0.076 0.000 2.228 190 Y HA -0.247 4.303 4.550 -0.000 0.000 0.285 190 Y C 1.673 177.649 175.900 0.127 0.000 1.178 190 Y CA 1.789 59.956 58.100 0.111 0.000 1.202 190 Y CB -0.014 38.426 38.460 -0.033 0.000 0.974 190 Y HN 0.031 nan 8.280 nan 0.000 0.527 191 E N -1.001 119.155 120.200 -0.073 0.000 2.435 191 E HA -0.085 4.264 4.350 -0.000 0.000 0.195 191 E C 1.928 178.435 176.600 -0.155 0.000 1.029 191 E CA 0.170 56.478 56.400 -0.152 0.000 0.865 191 E CB 0.042 29.718 29.700 -0.039 0.000 0.833 191 E HN 0.172 nan 8.360 nan 0.000 0.510 192 R N 0.430 120.804 120.500 -0.211 0.000 2.236 192 R HA 0.010 4.350 4.340 -0.000 0.000 0.208 192 R C 0.353 176.379 176.300 -0.456 0.000 1.036 192 R CA 0.836 56.728 56.100 -0.347 0.000 1.001 192 R CB 0.101 30.126 30.300 -0.459 0.000 0.896 192 R HN 0.109 nan 8.270 nan 0.000 0.464 193 H N -1.939 117.105 119.070 -0.043 0.000 2.754 193 H HA 0.325 4.880 4.556 -0.000 0.000 0.352 193 H C 0.098 175.371 175.328 -0.092 0.000 1.213 193 H CA -0.783 55.201 56.048 -0.107 0.000 1.244 193 H CB 1.615 31.248 29.762 -0.215 0.000 1.843 193 H HN -0.057 nan 8.280 nan 0.000 0.587 194 N N -0.474 118.217 118.700 -0.016 0.000 2.594 194 N HA -0.058 4.682 4.740 -0.000 0.000 0.237 194 N C 0.108 175.580 175.510 -0.064 0.000 1.057 194 N CA 0.275 53.316 53.050 -0.014 0.000 0.883 194 N CB 0.794 39.266 38.487 -0.025 0.000 1.538 194 N HN 0.362 nan 8.380 nan 0.000 0.451 195 S N 0.253 115.817 115.700 -0.226 0.000 2.475 195 S HA 0.397 4.867 4.470 -0.000 0.000 0.281 195 S C -1.399 172.879 174.600 -0.537 0.000 1.198 195 S CA -0.323 57.712 58.200 -0.276 0.000 1.063 195 S CB -0.064 63.020 63.200 -0.194 0.000 0.972 195 S HN 0.157 nan 8.310 nan 0.000 0.486 196 Y N 2.736 122.780 120.300 -0.427 0.000 2.332 196 Y HA 0.385 4.935 4.550 -0.000 0.000 0.326 196 Y C 0.599 176.394 175.900 -0.176 0.000 0.978 196 Y CA -0.561 57.350 58.100 -0.316 0.000 1.205 196 Y CB 2.053 40.204 38.460 -0.515 0.000 1.131 196 Y HN 0.542 nan 8.280 nan 0.000 0.462 197 T N 2.991 117.583 114.554 0.063 0.000 2.885 197 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 197 T C -1.278 173.409 174.700 -0.021 0.000 1.019 197 T CA -0.416 61.700 62.100 0.028 0.000 1.010 197 T CB 0.759 69.600 68.868 -0.046 0.000 1.022 197 T HN 0.743 nan 8.240 nan 0.000 0.466 198 C N 4.678 123.861 119.300 -0.196 0.000 2.319 198 C HA 0.689 5.149 4.460 -0.000 0.000 0.323 198 C C -0.263 174.514 174.990 -0.355 0.000 1.277 198 C CA -0.520 58.161 59.018 -0.561 0.000 1.517 198 C CB -0.067 27.225 27.740 -0.748 0.000 2.206 198 C HN 1.004 nan 8.230 nan 0.000 0.486 199 E N 3.787 123.777 120.200 -0.350 0.000 2.176 199 E HA 0.691 5.041 4.350 -0.000 0.000 0.267 199 E C -0.935 175.537 176.600 -0.213 0.000 0.893 199 E CA -0.309 55.960 56.400 -0.217 0.000 0.761 199 E CB 1.656 31.266 29.700 -0.149 0.000 1.133 199 E HN 0.878 nan 8.360 nan 0.000 0.409 200 A N 3.416 126.137 122.820 -0.165 0.000 2.331 200 A HA 0.545 4.865 4.320 -0.000 0.000 0.320 200 A C -0.698 176.834 177.584 -0.087 0.000 1.138 200 A CA -0.606 51.343 52.037 -0.147 0.000 0.790 200 A CB 1.744 20.637 19.000 -0.178 0.000 1.206 200 A HN 0.539 nan 8.150 nan 0.000 0.470 201 T N 3.152 117.670 114.554 -0.060 0.000 2.772 201 T HA 0.481 4.831 4.350 -0.000 0.000 0.288 201 T C -0.590 174.130 174.700 0.034 0.000 0.994 201 T CA -0.086 62.004 62.100 -0.018 0.000 0.951 201 T CB 0.142 68.995 68.868 -0.025 0.000 0.933 201 T HN 0.707 nan 8.240 nan 0.000 0.447 202 H N 2.205 121.236 119.070 -0.065 0.000 2.865 202 H HA 0.302 4.857 4.556 -0.000 0.000 0.372 202 H C 0.585 175.905 175.328 -0.013 0.000 1.173 202 H CA -0.884 55.137 56.048 -0.045 0.000 1.147 202 H CB 1.808 31.540 29.762 -0.051 0.000 1.805 202 H HN 0.601 nan 8.280 nan 0.000 0.553 203 K N 0.365 120.429 120.400 -0.560 0.000 2.616 203 K HA -0.027 4.293 4.320 -0.000 0.000 0.192 203 K C 0.685 177.195 176.600 -0.151 0.000 1.031 203 K CA 1.339 57.436 56.287 -0.316 0.000 1.004 203 K CB -0.118 32.187 32.500 -0.326 0.000 0.810 203 K HN 0.428 nan 8.250 nan 0.000 0.497 204 T N -2.009 112.554 114.554 0.014 0.000 3.144 204 T HA 0.075 4.425 4.350 -0.000 0.000 0.249 204 T C 0.197 174.951 174.700 0.089 0.000 1.089 204 T CA -0.102 62.086 62.100 0.146 0.000 0.989 204 T CB -0.300 68.765 68.868 0.329 0.000 0.992 204 T HN 0.302 nan 8.240 nan 0.000 0.540 205 S N -1.198 114.532 115.700 0.050 0.000 2.608 205 S HA 0.294 4.763 4.470 -0.000 0.000 0.285 205 S C 0.191 174.797 174.600 0.010 0.000 1.108 205 S CA -0.671 57.547 58.200 0.030 0.000 0.858 205 S CB 0.941 64.164 63.200 0.038 0.000 1.077 205 S HN 0.017 nan 8.310 nan 0.000 0.450 206 T N 1.257 115.812 114.554 0.002 0.000 3.043 206 T HA 0.139 4.489 4.350 -0.000 0.000 0.263 206 T C 0.928 175.623 174.700 -0.007 0.000 1.094 206 T CA 0.941 63.038 62.100 -0.006 0.000 1.127 206 T CB -0.346 68.518 68.868 -0.007 0.000 0.905 206 T HN 1.033 nan 8.240 nan 0.000 0.490 207 S N 2.298 117.996 115.700 -0.003 0.000 2.415 207 S HA 0.472 4.942 4.470 -0.000 0.000 0.313 207 S C -2.855 171.739 174.600 -0.010 0.000 1.067 207 S CA -1.676 56.519 58.200 -0.008 0.000 1.099 207 S CB 0.589 63.785 63.200 -0.006 0.000 0.991 207 S HN -0.016 nan 8.310 nan 0.000 0.491 208 P HA 0.025 nan 4.420 nan 0.000 0.266 208 P C -0.384 176.895 177.300 -0.035 0.000 1.180 208 P CA 0.108 63.190 63.100 -0.029 0.000 0.765 208 P CB 0.308 31.982 31.700 -0.043 0.000 0.806 209 I N 2.261 122.805 120.570 -0.044 0.000 2.416 209 I HA 0.126 4.296 4.170 -0.000 0.000 0.288 209 I C -0.019 176.055 176.117 -0.071 0.000 1.051 209 I CA -0.353 60.918 61.300 -0.049 0.000 1.375 209 I CB 0.716 38.685 38.000 -0.052 0.000 1.407 209 I HN -0.019 nan 8.210 nan 0.000 0.516 210 V N 6.693 126.571 119.914 -0.060 0.000 2.495 210 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 210 V C -0.199 175.860 176.094 -0.058 0.000 1.031 210 V CA -0.689 61.569 62.300 -0.070 0.000 0.871 210 V CB 1.828 33.618 31.823 -0.056 0.000 0.988 210 V HN 0.570 nan 8.190 nan 0.000 0.432 211 K N 2.608 122.966 120.400 -0.070 0.000 2.427 211 K HA 0.854 5.173 4.320 -0.000 0.000 0.252 211 K C -0.594 176.003 176.600 -0.005 0.000 0.931 211 K CA -0.207 56.057 56.287 -0.039 0.000 0.793 211 K CB 2.289 34.754 32.500 -0.057 0.000 1.211 211 K HN 1.008 nan 8.250 nan 0.000 0.426 212 S N 1.144 116.876 115.700 0.053 0.000 2.703 212 S HA 0.835 5.305 4.470 -0.000 0.000 0.273 212 S C -1.439 173.298 174.600 0.228 0.000 1.178 212 S CA -0.968 57.298 58.200 0.111 0.000 0.838 212 S CB 0.809 64.017 63.200 0.012 0.000 1.178 212 S HN 0.626 nan 8.310 nan 0.000 0.494 213 F N -0.562 119.451 119.950 0.105 0.000 2.713 213 F HA 0.834 5.361 4.527 -0.000 0.000 0.311 213 F C -1.477 174.410 175.800 0.145 0.000 1.141 213 F CA -0.842 57.218 58.000 0.100 0.000 0.939 213 F CB 1.098 40.154 39.000 0.093 0.000 1.325 213 F HN 0.798 nan 8.300 nan 0.000 0.453 214 N N 1.075 119.928 118.700 0.255 0.000 2.284 214 N HA 0.472 5.212 4.740 -0.000 0.000 0.300 214 N C -0.786 174.910 175.510 0.310 0.000 1.047 214 N CA -0.677 52.456 53.050 0.140 0.000 0.821 214 N CB 1.986 40.522 38.487 0.082 0.000 1.337 214 N HN 0.725 nan 8.380 nan 0.000 0.482 215 R N 0.000 120.646 120.500 0.244 0.000 2.786 215 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 215 R CA 0.000 56.242 56.100 0.237 0.000 0.921 215 R CB 0.000 30.349 30.300 0.082 0.000 0.687 215 R HN 0.000 nan 8.270 nan 0.000 0.535