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 3bkv_1_A DATA FIRST_RESID -7 DATA SEQUENCE HHHHHGSIXK VLRKGDRGDE VCQLQTLLNL CGYDVGKPDG IFGNNTFNQV DATA SEQUENCE VKFQKDNCLD SDGIVGKNTW AELFSKYSPP IPYKTIPXPT ANKSRAAATP DATA SEQUENCE VXNAVENATG VRSQLLLTFA SIESAFDYEI KAKTSSATGW FQFLTGTWKT DATA SEQUENCE XIENYGXKYG VLTDPTGALR KDPRISALXG AELIKENXNI LRPVLKREPT DATA SEQUENCE DTDLYLAHFF GPGAARRFLT TGQNELAATH FPKEAQANPS IFYNKDGSPK DATA SEQUENCE TIQEVYNLXD GKVAAHRK 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.453 175.328 0.208 0.000 0.993 -7 H CA 0.000 56.157 56.048 0.182 0.000 1.023 -7 H CB 0.000 29.942 29.762 0.300 0.000 1.292 -6 H N 0.380 119.849 119.070 0.665 0.000 2.548 -6 H HA 0.067 4.621 4.556 -0.003 0.000 0.268 -6 H C 1.681 177.139 175.328 0.217 0.000 0.975 -6 H CA 0.808 57.091 56.048 0.391 0.000 1.195 -6 H CB 0.327 30.250 29.762 0.267 0.000 1.397 -6 H HN 0.369 nan 8.280 nan 0.000 0.572 -5 H N -0.905 118.361 119.070 0.326 0.000 2.395 -5 H HA -0.101 4.447 4.556 -0.012 0.000 0.299 -5 H C 2.155 177.629 175.328 0.243 0.000 1.070 -5 H CA 0.939 57.117 56.048 0.216 0.000 1.356 -5 H CB 0.240 30.079 29.762 0.128 0.000 1.401 -5 H HN 0.485 nan 8.280 nan 0.000 0.524 -4 H N 0.338 119.607 119.070 0.331 0.000 2.395 -4 H HA -0.118 4.435 4.556 -0.005 0.000 0.299 -4 H C 2.155 177.638 175.328 0.258 0.000 1.070 -4 H CA 1.368 57.559 56.048 0.239 0.000 1.356 -4 H CB -0.035 29.835 29.762 0.180 0.000 1.401 -4 H HN 0.520 nan 8.280 nan 0.000 0.524 -3 H N -0.523 118.714 119.070 0.279 0.000 2.326 -3 H HA -0.078 4.473 4.556 -0.008 0.000 0.301 -3 H C 2.212 177.655 175.328 0.190 0.000 1.081 -3 H CA 0.860 57.025 56.048 0.195 0.000 1.334 -3 H CB -0.053 29.814 29.762 0.176 0.000 1.385 -3 H HN 0.453 nan 8.280 nan 0.000 0.504 -2 G N -0.508 108.477 108.800 0.308 0.000 2.470 -2 G HA2 -0.283 3.670 3.960 -0.010 0.000 0.220 -2 G HA3 -0.283 3.670 3.960 -0.010 0.000 0.220 -2 G C 1.820 176.767 174.900 0.079 0.000 1.121 -2 G CA 0.814 46.015 45.100 0.168 0.000 0.766 -2 G HN 0.466 nan 8.290 nan 0.000 0.553 -1 S N 0.102 115.839 115.700 0.063 0.000 2.402 -1 S HA 0.060 4.524 4.470 -0.010 0.000 0.229 -1 S C 1.381 175.942 174.600 -0.066 0.000 1.021 -1 S CA 0.704 58.895 58.200 -0.014 0.000 0.974 -1 S CB -0.377 62.754 63.200 -0.114 0.000 0.800 -1 S HN 0.502 nan 8.310 nan 0.000 0.484 3 V N 5.767 125.790 119.914 0.181 0.000 2.415 3 V HA 0.208 4.322 4.120 -0.010 0.000 0.267 3 V C 0.321 176.516 176.094 0.168 0.000 1.042 3 V CA -0.135 62.288 62.300 0.206 0.000 1.000 3 V CB 0.180 32.071 31.823 0.112 0.000 1.015 3 V HN 0.530 nan 8.190 nan 0.000 0.478 4 L N 6.774 128.127 121.223 0.216 0.000 2.387 4 L HA 0.823 5.156 4.340 -0.010 0.000 0.266 4 L C 0.244 177.106 176.870 -0.013 0.000 1.059 4 L CA -0.749 54.187 54.840 0.160 0.000 0.801 4 L CB 1.496 43.770 42.059 0.358 0.000 1.223 4 L HN 0.722 nan 8.230 nan 0.000 0.456 5 R N -0.095 120.181 120.500 -0.374 0.000 2.712 5 R HA 0.356 4.690 4.340 -0.010 0.000 0.272 5 R C -1.393 173.999 176.300 -1.514 0.000 1.032 5 R CA -1.159 54.481 56.100 -0.767 0.000 0.874 5 R CB 1.290 31.409 30.300 -0.302 0.000 1.256 5 R HN 0.313 nan 8.270 nan 0.000 0.468 6 K N 0.223 119.801 120.400 -1.370 0.000 2.561 6 K HA 0.067 4.381 4.320 -0.010 0.000 0.280 6 K C 0.725 177.081 176.600 -0.408 0.000 0.975 6 K CA 2.200 58.010 56.287 -0.796 0.000 1.024 6 K CB 0.048 32.397 32.500 -0.253 0.000 0.883 6 K HN 0.843 nan 8.250 nan 0.000 0.496 7 G N 2.913 111.615 108.800 -0.162 0.000 2.284 7 G HA2 -0.209 3.744 3.960 -0.010 0.000 0.230 7 G HA3 -0.209 3.744 3.960 -0.010 0.000 0.230 7 G C -0.206 174.675 174.900 -0.033 0.000 1.021 7 G CA 0.166 45.219 45.100 -0.078 0.000 0.619 7 G HN 0.714 nan 8.290 nan 0.000 0.510 8 D N 1.420 121.786 120.400 -0.057 0.000 2.360 8 D HA 0.593 5.227 4.640 -0.010 0.000 0.242 8 D C 1.018 177.386 176.300 0.113 0.000 1.184 8 D CA 0.421 54.437 54.000 0.028 0.000 0.930 8 D CB 0.526 41.346 40.800 0.032 0.000 1.161 8 D HN 0.783 nan 8.370 nan 0.000 0.447 9 R N -0.675 119.880 120.500 0.091 0.000 2.629 9 R HA 0.706 5.040 4.340 -0.010 0.000 0.266 9 R C -0.176 176.165 176.300 0.068 0.000 1.051 9 R CA -1.140 55.013 56.100 0.087 0.000 0.895 9 R CB 1.536 31.873 30.300 0.062 0.000 1.246 9 R HN 0.617 nan 8.270 nan 0.000 0.459 10 G N 0.988 109.824 108.800 0.060 0.000 2.340 10 G HA2 -0.071 3.883 3.960 -0.010 0.000 0.282 10 G HA3 -0.071 3.883 3.960 -0.010 0.000 0.282 10 G C -0.678 174.242 174.900 0.033 0.000 1.312 10 G CA -0.172 44.954 45.100 0.042 0.000 0.942 10 G HN 0.447 nan 8.290 nan 0.000 0.495 11 D N 0.084 120.494 120.400 0.016 0.000 2.144 11 D HA -0.031 4.603 4.640 -0.010 0.000 0.199 11 D C 2.183 178.488 176.300 0.009 0.000 0.984 11 D CA 1.725 55.718 54.000 -0.010 0.000 0.834 11 D CB 0.015 40.795 40.800 -0.032 0.000 0.955 11 D HN 0.482 nan 8.370 nan 0.000 0.465 12 E N 0.431 120.661 120.200 0.049 0.000 2.051 12 E HA -0.105 4.239 4.350 -0.010 0.000 0.192 12 E C 2.376 179.092 176.600 0.192 0.000 0.991 12 E CA 0.377 56.850 56.400 0.122 0.000 0.799 12 E CB -0.372 29.417 29.700 0.149 0.000 0.748 12 E HN 0.091 nan 8.360 nan 0.000 0.449 13 V N 0.494 120.494 119.914 0.143 0.000 2.343 13 V HA -0.311 3.803 4.120 -0.010 0.000 0.247 13 V C 2.440 178.541 176.094 0.011 0.000 1.051 13 V CA 1.678 64.038 62.300 0.099 0.000 1.036 13 V CB -0.580 31.315 31.823 0.119 0.000 0.654 13 V HN 0.521 nan 8.190 nan 0.000 0.451 14 C N 0.047 119.353 119.300 0.010 0.000 2.432 14 C HA -0.219 4.235 4.460 -0.010 0.000 0.277 14 C C 2.874 177.839 174.990 -0.042 0.000 1.249 14 C CA 1.721 60.720 59.018 -0.032 0.000 1.725 14 C CB -0.965 26.750 27.740 -0.042 0.000 2.028 14 C HN 0.645 nan 8.230 nan 0.000 0.477 15 Q N -0.113 119.686 119.800 -0.002 0.000 2.084 15 Q HA -0.187 4.147 4.340 -0.010 0.000 0.202 15 Q C 2.151 178.187 176.000 0.060 0.000 0.978 15 Q CA 1.734 57.549 55.803 0.020 0.000 0.844 15 Q CB -0.424 28.349 28.738 0.058 0.000 0.898 15 Q HN 0.716 nan 8.270 nan 0.000 0.426 16 L N 1.152 122.435 121.223 0.101 0.000 1.990 16 L HA -0.274 4.059 4.340 -0.010 0.000 0.213 16 L C 2.122 178.842 176.870 -0.250 0.000 1.072 16 L CA 1.946 56.691 54.840 -0.158 0.000 0.755 16 L CB -0.581 41.314 42.059 -0.274 0.000 0.889 16 L HN 0.188 nan 8.230 nan 0.000 0.432 17 Q N -1.125 118.555 119.800 -0.200 0.000 2.096 17 Q HA -0.205 4.129 4.340 -0.010 0.000 0.204 17 Q C 2.017 177.927 176.000 -0.150 0.000 0.982 17 Q CA 2.290 57.976 55.803 -0.195 0.000 0.850 17 Q CB -0.464 28.186 28.738 -0.146 0.000 0.901 17 Q HN 0.608 nan 8.270 nan 0.000 0.422 18 T N 1.475 115.960 114.554 -0.116 0.000 2.737 18 T HA -0.090 4.254 4.350 -0.010 0.000 0.265 18 T C 1.918 176.561 174.700 -0.095 0.000 1.038 18 T CA 0.843 62.887 62.100 -0.093 0.000 1.144 18 T CB -0.230 68.583 68.868 -0.092 0.000 0.866 18 T HN 0.158 nan 8.240 nan 0.000 0.434 19 L N 0.450 121.598 121.223 -0.125 0.000 2.079 19 L HA -0.088 4.246 4.340 -0.010 0.000 0.210 19 L C 2.482 179.242 176.870 -0.183 0.000 1.081 19 L CA 1.055 55.811 54.840 -0.139 0.000 0.752 19 L CB -0.608 41.348 42.059 -0.172 0.000 0.896 19 L HN 0.260 nan 8.230 nan 0.000 0.433 20 L N -0.453 120.606 121.223 -0.274 0.000 1.970 20 L HA -0.274 4.060 4.340 -0.010 0.000 0.212 20 L C 2.481 179.302 176.870 -0.082 0.000 1.071 20 L CA 1.372 56.034 54.840 -0.296 0.000 0.751 20 L CB -0.692 41.180 42.059 -0.312 0.000 0.889 20 L HN 0.372 nan 8.230 nan 0.000 0.432 21 N N 0.010 118.673 118.700 -0.062 0.000 2.061 21 N HA -0.193 4.540 4.740 -0.010 0.000 0.193 21 N C 1.637 177.160 175.510 0.022 0.000 1.030 21 N CA 1.282 54.326 53.050 -0.011 0.000 0.856 21 N CB -0.445 38.026 38.487 -0.027 0.000 1.023 21 N HN 0.123 nan 8.380 nan 0.000 0.424 22 L N 0.102 121.345 121.223 0.033 0.000 2.549 22 L HA -0.044 4.289 4.340 -0.010 0.000 0.229 22 L C 1.661 178.603 176.870 0.119 0.000 1.158 22 L CA 0.714 55.609 54.840 0.092 0.000 0.842 22 L CB -0.519 41.644 42.059 0.173 0.000 0.952 22 L HN 0.206 nan 8.230 nan 0.000 0.452 23 C N -1.420 117.946 119.300 0.110 0.000 3.070 23 C HA 0.539 4.993 4.460 -0.010 0.000 0.280 23 C C 1.824 176.955 174.990 0.235 0.000 1.264 23 C CA 0.257 59.382 59.018 0.178 0.000 1.690 23 C CB -0.557 27.257 27.740 0.124 0.000 2.049 23 C HN 0.761 nan 8.230 nan 0.000 0.636 24 G N -0.392 108.488 108.800 0.132 0.000 2.201 24 G HA2 -0.214 3.739 3.960 -0.010 0.000 0.212 24 G HA3 -0.214 3.739 3.960 -0.010 0.000 0.212 24 G C -0.147 174.682 174.900 -0.117 0.000 0.994 24 G CA -0.304 44.791 45.100 -0.009 0.000 0.644 24 G HN 0.533 nan 8.290 nan 0.000 0.508 25 Y N 1.915 122.196 120.300 -0.031 0.000 2.595 25 Y HA 0.499 5.043 4.550 -0.011 0.000 0.336 25 Y C 0.430 176.285 175.900 -0.076 0.000 0.996 25 Y CA -0.820 57.253 58.100 -0.046 0.000 1.260 25 Y CB 0.892 39.316 38.460 -0.059 0.000 1.108 25 Y HN 0.193 nan 8.280 nan 0.000 0.509 26 D N 2.602 123.020 120.400 0.030 0.000 2.390 26 D HA 0.186 4.820 4.640 -0.010 0.000 0.249 26 D C 0.384 176.681 176.300 -0.004 0.000 1.144 26 D CA -0.075 53.925 54.000 0.001 0.000 0.880 26 D CB 1.159 41.950 40.800 -0.015 0.000 1.182 26 D HN 0.358 nan 8.370 nan 0.000 0.451 27 V N 1.547 121.443 119.914 -0.030 0.000 3.078 27 V HA 0.626 4.740 4.120 -0.010 0.000 0.344 27 V C 0.926 176.996 176.094 -0.040 0.000 1.409 27 V CA 0.171 62.443 62.300 -0.047 0.000 1.146 27 V CB -0.402 31.361 31.823 -0.100 0.000 1.126 27 V HN 0.840 nan 8.190 nan 0.000 0.513 28 G N 1.270 110.054 108.800 -0.028 0.000 2.645 28 G HA2 -0.276 3.677 3.960 -0.010 0.000 0.239 28 G HA3 -0.276 3.677 3.960 -0.010 0.000 0.239 28 G C -0.209 174.675 174.900 -0.026 0.000 1.331 28 G CA 0.116 45.204 45.100 -0.022 0.000 0.890 28 G HN 0.805 nan 8.290 nan 0.000 0.572 29 K N 1.073 121.461 120.400 -0.019 0.000 2.350 29 K HA 0.414 4.728 4.320 -0.010 0.000 0.279 29 K C -2.144 174.439 176.600 -0.027 0.000 1.027 29 K CA -1.083 55.192 56.287 -0.019 0.000 0.969 29 K CB 0.415 32.909 32.500 -0.009 0.000 0.954 29 K HN 0.211 nan 8.250 nan 0.000 0.474 30 P HA 0.002 nan 4.420 nan 0.000 0.264 30 P C -0.916 176.368 177.300 -0.028 0.000 1.229 30 P CA 0.112 63.185 63.100 -0.045 0.000 0.780 30 P CB 0.579 32.246 31.700 -0.054 0.000 0.808 31 D N 1.978 122.364 120.400 -0.023 0.000 2.433 31 D HA 0.125 4.759 4.640 -0.010 0.000 0.211 31 D C 1.326 177.627 176.300 0.001 0.000 1.114 31 D CA 0.166 54.162 54.000 -0.007 0.000 0.837 31 D CB -0.371 40.429 40.800 -0.000 0.000 0.984 31 D HN 0.432 nan 8.370 nan 0.000 0.505 32 G N 1.210 110.008 108.800 -0.003 0.000 2.159 32 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.256 32 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.256 32 G C 0.248 175.175 174.900 0.045 0.000 0.977 32 G CA 0.331 45.441 45.100 0.017 0.000 0.652 32 G HN 0.712 nan 8.290 nan 0.000 0.531 33 I N -3.006 117.591 120.570 0.045 0.000 2.382 33 I HA 0.708 4.872 4.170 -0.010 0.000 0.285 33 I C 0.013 176.205 176.117 0.126 0.000 1.007 33 I CA -1.612 59.738 61.300 0.083 0.000 1.142 33 I CB 1.101 39.137 38.000 0.060 0.000 1.289 33 I HN -0.101 nan 8.210 nan 0.000 0.453 34 F N 6.987 126.943 119.950 0.011 0.000 2.613 34 F HA 0.539 5.060 4.527 -0.011 0.000 0.341 34 F C 0.868 176.684 175.800 0.027 0.000 1.288 34 F CA -0.382 57.629 58.000 0.019 0.000 1.103 34 F CB -0.190 38.825 39.000 0.025 0.000 1.423 34 F HN 0.679 nan 8.300 nan 0.000 0.651 35 G N 3.781 112.749 108.800 0.280 0.000 2.695 35 G HA2 0.050 4.004 3.960 -0.010 0.000 0.213 35 G HA3 0.050 4.004 3.960 -0.010 0.000 0.213 35 G C 0.789 175.834 174.900 0.241 0.000 1.406 35 G CA -0.419 44.806 45.100 0.208 0.000 1.049 35 G HN 0.493 nan 8.290 nan 0.000 0.573 36 N N -0.463 118.317 118.700 0.134 0.000 2.135 36 N HA -0.110 4.624 4.740 -0.010 0.000 0.186 36 N C 2.090 177.705 175.510 0.175 0.000 1.027 36 N CA 0.880 54.016 53.050 0.143 0.000 0.849 36 N CB -0.024 38.501 38.487 0.062 0.000 1.002 36 N HN 0.459 nan 8.380 nan 0.000 0.425 37 N N -0.259 118.497 118.700 0.092 0.000 2.069 37 N HA -0.112 4.622 4.740 -0.010 0.000 0.191 37 N C 1.355 176.874 175.510 0.016 0.000 1.031 37 N CA 1.388 54.469 53.050 0.052 0.000 0.852 37 N CB -0.013 38.484 38.487 0.016 0.000 1.018 37 N HN 0.183 nan 8.380 nan 0.000 0.423 38 T N 0.579 115.108 114.554 -0.043 0.000 2.777 38 T HA -0.121 4.223 4.350 -0.010 0.000 0.266 38 T C 1.530 176.112 174.700 -0.195 0.000 1.040 38 T CA 0.715 62.673 62.100 -0.236 0.000 1.141 38 T CB -0.426 68.144 68.868 -0.497 0.000 0.868 38 T HN 0.226 nan 8.240 nan 0.000 0.444 39 F N 2.508 122.425 119.950 -0.054 0.000 2.069 39 F HA -0.150 4.371 4.527 -0.010 0.000 0.298 39 F C 1.988 177.818 175.800 0.050 0.000 1.113 39 F CA 1.468 59.565 58.000 0.162 0.000 1.214 39 F CB -0.564 38.596 39.000 0.267 0.000 0.978 39 F HN 0.155 nan 8.300 nan 0.000 0.474 40 N N -0.513 118.299 118.700 0.186 0.000 2.120 40 N HA -0.242 4.492 4.740 -0.010 0.000 0.188 40 N C 1.756 177.242 175.510 -0.039 0.000 1.024 40 N CA 1.104 54.195 53.050 0.068 0.000 0.852 40 N CB -0.266 38.305 38.487 0.140 0.000 1.003 40 N HN 0.262 nan 8.380 nan 0.000 0.424 41 Q N 0.852 120.634 119.800 -0.031 0.000 2.124 41 Q HA -0.048 4.286 4.340 -0.010 0.000 0.202 41 Q C 1.994 177.906 176.000 -0.146 0.000 0.977 41 Q CA 0.920 56.717 55.803 -0.011 0.000 0.850 41 Q CB -0.284 28.441 28.738 -0.021 0.000 0.901 41 Q HN 0.195 nan 8.270 nan 0.000 0.429 42 V N -0.897 118.864 119.914 -0.255 0.000 2.261 42 V HA -0.236 3.878 4.120 -0.010 0.000 0.246 42 V C 2.216 178.167 176.094 -0.239 0.000 1.047 42 V CA 1.558 63.678 62.300 -0.299 0.000 1.015 42 V CB -0.698 30.931 31.823 -0.324 0.000 0.642 42 V HN 0.162 nan 8.190 nan 0.000 0.446 43 V N 0.224 119.941 119.914 -0.329 0.000 2.252 43 V HA -0.360 3.754 4.120 -0.010 0.000 0.249 43 V C 2.479 178.487 176.094 -0.144 0.000 1.056 43 V CA 2.656 64.788 62.300 -0.281 0.000 1.022 43 V CB -0.704 30.910 31.823 -0.347 0.000 0.641 43 V HN 0.617 nan 8.190 nan 0.000 0.445 44 K N -0.642 119.713 120.400 -0.074 0.000 2.063 44 K HA -0.250 4.064 4.320 -0.010 0.000 0.208 44 K C 2.149 178.752 176.600 0.006 0.000 1.048 44 K CA 2.108 58.410 56.287 0.026 0.000 0.928 44 K CB -0.354 32.233 32.500 0.144 0.000 0.713 44 K HN 0.403 nan 8.250 nan 0.000 0.442 45 F N 2.027 121.775 119.950 -0.337 0.000 2.171 45 F HA -0.150 4.370 4.527 -0.012 0.000 0.300 45 F C 2.123 177.720 175.800 -0.338 0.000 1.090 45 F CA 1.561 59.179 58.000 -0.637 0.000 1.293 45 F CB -0.065 38.343 39.000 -0.988 0.000 1.013 45 F HN 0.141 nan 8.300 nan 0.000 0.486 46 Q N 0.050 119.694 119.800 -0.260 0.000 2.119 46 Q HA -0.176 4.158 4.340 -0.010 0.000 0.201 46 Q C 2.165 178.022 176.000 -0.240 0.000 0.972 46 Q CA 1.592 57.238 55.803 -0.262 0.000 0.847 46 Q CB -0.115 28.528 28.738 -0.158 0.000 0.903 46 Q HN 0.423 nan 8.270 nan 0.000 0.433 47 K N 0.435 120.730 120.400 -0.174 0.000 2.062 47 K HA -0.108 4.206 4.320 -0.010 0.000 0.205 47 K C 1.434 177.955 176.600 -0.132 0.000 1.051 47 K CA 1.145 57.360 56.287 -0.121 0.000 0.941 47 K CB 0.118 32.576 32.500 -0.070 0.000 0.719 47 K HN 0.132 nan 8.250 nan 0.000 0.440 48 D N 0.658 120.970 120.400 -0.147 0.000 2.350 48 D HA -0.087 4.547 4.640 -0.010 0.000 0.216 48 D C 0.743 176.920 176.300 -0.206 0.000 0.968 48 D CA 0.881 54.807 54.000 -0.122 0.000 0.894 48 D CB 0.014 40.806 40.800 -0.014 0.000 0.909 48 D HN 0.177 nan 8.370 nan 0.000 0.520 49 N N -0.452 118.057 118.700 -0.318 0.000 2.197 49 N HA 0.030 4.764 4.740 -0.010 0.000 0.228 49 N C -0.243 175.146 175.510 -0.202 0.000 1.212 49 N CA -0.039 52.826 53.050 -0.309 0.000 0.883 49 N CB 0.832 38.999 38.487 -0.533 0.000 1.107 49 N HN -0.019 nan 8.380 nan 0.000 0.519 50 C N 1.326 120.532 119.300 -0.156 0.000 4.300 50 C HA -0.165 4.289 4.460 -0.010 0.000 0.304 50 C C 0.359 175.288 174.990 -0.102 0.000 1.367 50 C CA -0.108 58.847 59.018 -0.105 0.000 2.032 50 C CB -3.018 24.677 27.740 -0.075 0.000 1.285 50 C HN 0.334 nan 8.230 nan 0.000 0.737 51 L N 0.149 121.296 121.223 -0.127 0.000 2.330 51 L HA 0.509 4.843 4.340 -0.010 0.000 0.271 51 L C 0.225 177.045 176.870 -0.084 0.000 1.013 51 L CA -0.551 54.227 54.840 -0.103 0.000 0.816 51 L CB 0.697 42.674 42.059 -0.136 0.000 1.287 51 L HN 0.066 nan 8.230 nan 0.000 0.435 52 D N 1.400 121.765 120.400 -0.059 0.000 2.383 52 D HA -0.013 4.620 4.640 -0.010 0.000 0.275 52 D C 0.451 176.712 176.300 -0.065 0.000 1.344 52 D CA 0.318 54.289 54.000 -0.048 0.000 0.984 52 D CB 0.499 41.280 40.800 -0.031 0.000 1.104 52 D HN 0.462 nan 8.370 nan 0.000 0.524 53 S N 1.179 116.837 115.700 -0.071 0.000 4.087 53 S HA 0.090 4.553 4.470 -0.010 0.000 0.213 53 S C 0.405 174.957 174.600 -0.079 0.000 1.415 53 S CA -0.836 57.309 58.200 -0.091 0.000 0.893 53 S CB 0.138 63.282 63.200 -0.094 0.000 1.529 53 S HN 0.290 nan 8.310 nan 0.000 0.457 54 D N 0.396 120.755 120.400 -0.070 0.000 2.398 54 D HA 0.264 4.898 4.640 -0.010 0.000 0.210 54 D C 1.384 177.653 176.300 -0.051 0.000 1.094 54 D CA 0.282 54.266 54.000 -0.027 0.000 0.839 54 D CB -0.336 40.467 40.800 0.005 0.000 0.963 54 D HN 0.674 nan 8.370 nan 0.000 0.506 55 G N 0.377 109.066 108.800 -0.185 0.000 2.194 55 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.236 55 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.236 55 G C 0.065 174.932 174.900 -0.055 0.000 0.987 55 G CA 0.042 44.943 45.100 -0.332 0.000 0.635 55 G HN 0.393 nan 8.290 nan 0.000 0.520 56 I N 1.729 122.283 120.570 -0.027 0.000 2.365 56 I HA 0.415 4.579 4.170 -0.010 0.000 0.291 56 I C 0.482 176.574 176.117 -0.043 0.000 1.004 56 I CA -0.937 60.359 61.300 -0.007 0.000 1.311 56 I CB 1.764 39.761 38.000 -0.006 0.000 1.401 56 I HN -0.109 nan 8.210 nan 0.000 0.491 57 V N 6.364 126.253 119.914 -0.042 0.000 2.334 57 V HA 0.517 4.630 4.120 -0.010 0.000 0.267 57 V C 0.711 176.755 176.094 -0.083 0.000 1.040 57 V CA -0.223 61.952 62.300 -0.207 0.000 0.866 57 V CB 0.294 31.859 31.823 -0.431 0.000 1.019 57 V HN 0.971 nan 8.190 nan 0.000 0.468 58 G N 3.019 111.797 108.800 -0.038 0.000 3.107 58 G HA2 0.385 4.339 3.960 -0.010 0.000 0.232 58 G HA3 0.385 4.339 3.960 -0.010 0.000 0.232 58 G C 0.629 175.656 174.900 0.211 0.000 1.339 58 G CA -0.319 44.861 45.100 0.133 0.000 1.033 58 G HN 0.538 nan 8.290 nan 0.000 0.567 59 K N -0.337 120.177 120.400 0.189 0.000 2.015 59 K HA -0.197 4.117 4.320 -0.010 0.000 0.216 59 K C 2.102 178.774 176.600 0.119 0.000 1.052 59 K CA 2.135 58.529 56.287 0.179 0.000 0.937 59 K CB -0.250 32.344 32.500 0.156 0.000 0.719 59 K HN 0.399 nan 8.250 nan 0.000 0.446 60 N N -0.162 118.598 118.700 0.101 0.000 2.166 60 N HA -0.110 4.624 4.740 -0.010 0.000 0.186 60 N C 1.719 177.192 175.510 -0.062 0.000 1.019 60 N CA 1.814 54.903 53.050 0.064 0.000 0.856 60 N CB -0.409 38.134 38.487 0.093 0.000 0.993 60 N HN 0.347 nan 8.380 nan 0.000 0.426 61 T N -0.283 114.209 114.554 -0.104 0.000 2.770 61 T HA -0.069 4.275 4.350 -0.010 0.000 0.263 61 T C 1.637 176.122 174.700 -0.358 0.000 1.039 61 T CA 0.664 62.648 62.100 -0.193 0.000 1.142 61 T CB -0.391 68.314 68.868 -0.272 0.000 0.868 61 T HN 0.342 nan 8.240 nan 0.000 0.435 62 W N 1.688 122.748 121.300 -0.400 0.000 2.335 62 W HA -0.069 4.585 4.660 -0.010 0.000 0.311 62 W C 2.916 178.758 176.519 -1.127 0.000 1.213 62 W CA 0.807 57.656 57.345 -0.827 0.000 1.274 62 W CB -0.507 28.570 29.460 -0.638 0.000 1.148 62 W HN 0.218 nan 8.180 nan 0.000 0.498 63 A N -0.028 122.567 122.820 -0.376 0.000 1.917 63 A HA -0.291 4.023 4.320 -0.010 0.000 0.219 63 A C 1.764 179.153 177.584 -0.326 0.000 1.182 63 A CA 2.201 54.026 52.037 -0.354 0.000 0.633 63 A CB -0.798 17.804 19.000 -0.664 0.000 0.819 63 A HN 0.299 nan 8.150 nan 0.000 0.448 64 E N -0.088 119.971 120.200 -0.235 0.000 2.152 64 E HA -0.050 4.294 4.350 -0.010 0.000 0.192 64 E C 1.836 178.454 176.600 0.029 0.000 0.983 64 E CA 0.873 57.239 56.400 -0.056 0.000 0.818 64 E CB -0.313 29.402 29.700 0.024 0.000 0.758 64 E HN 0.624 nan 8.360 nan 0.000 0.467 65 L N -0.555 120.549 121.223 -0.198 0.000 2.056 65 L HA -0.096 4.238 4.340 -0.010 0.000 0.207 65 L C 1.843 178.700 176.870 -0.021 0.000 1.078 65 L CA 0.670 55.355 54.840 -0.258 0.000 0.749 65 L CB -0.388 41.328 42.059 -0.572 0.000 0.901 65 L HN 0.161 nan 8.230 nan 0.000 0.433 66 F N -0.900 118.991 119.950 -0.099 0.000 2.451 66 F HA -0.126 4.396 4.527 -0.008 0.000 0.299 66 F C 2.776 178.483 175.800 -0.155 0.000 1.101 66 F CA 0.953 58.849 58.000 -0.173 0.000 1.436 66 F CB -1.052 37.659 39.000 -0.483 0.000 1.074 66 F HN 0.010 nan 8.300 nan 0.000 0.553 67 S N -0.830 114.865 115.700 -0.009 0.000 2.456 67 S HA 0.011 4.475 4.470 -0.010 0.000 0.224 67 S C 1.971 176.642 174.600 0.118 0.000 1.035 67 S CA 0.453 58.687 58.200 0.057 0.000 0.940 67 S CB 0.027 63.259 63.200 0.053 0.000 0.799 67 S HN 0.084 nan 8.310 nan 0.000 0.508 68 K N 0.962 121.456 120.400 0.156 0.000 2.354 68 K HA 0.144 4.457 4.320 -0.010 0.000 0.194 68 K C 0.390 177.064 176.600 0.123 0.000 1.045 68 K CA -0.137 56.239 56.287 0.148 0.000 1.026 68 K CB -0.269 32.373 32.500 0.237 0.000 0.866 68 K HN 0.679 nan 8.250 nan 0.000 0.530 69 Y N 1.860 122.198 120.300 0.064 0.000 2.480 69 Y HA 0.163 4.705 4.550 -0.013 0.000 0.338 69 Y C 0.138 176.076 175.900 0.064 0.000 1.220 69 Y CA -0.979 57.152 58.100 0.051 0.000 1.430 69 Y CB 0.553 39.036 38.460 0.037 0.000 1.311 69 Y HN -0.092 nan 8.280 nan 0.000 0.575 70 S N 3.686 119.270 115.700 -0.193 0.000 2.530 70 S HA 0.519 4.983 4.470 -0.010 0.000 0.322 70 S C -3.037 171.504 174.600 -0.099 0.000 1.085 70 S CA -1.780 56.272 58.200 -0.247 0.000 1.096 70 S CB 1.178 64.324 63.200 -0.090 0.000 0.988 70 S HN 0.586 nan 8.310 nan 0.000 0.466 71 P HA 0.144 nan 4.420 nan 0.000 0.263 71 P C -1.602 175.735 177.300 0.061 0.000 1.195 71 P CA -1.082 62.076 63.100 0.097 0.000 0.762 71 P CB 0.179 31.958 31.700 0.131 0.000 0.799 72 P HA 0.017 nan 4.420 nan 0.000 0.225 72 P C 0.187 177.519 177.300 0.053 0.000 1.156 72 P CA 1.380 64.500 63.100 0.033 0.000 0.787 72 P CB 0.446 32.151 31.700 0.008 0.000 0.802 73 I N 1.403 122.025 120.570 0.087 0.000 2.796 73 I HA 0.236 4.400 4.170 -0.010 0.000 0.277 73 I C -2.744 173.531 176.117 0.263 0.000 1.331 73 I CA -3.015 58.395 61.300 0.183 0.000 0.983 73 I CB 1.217 39.404 38.000 0.311 0.000 1.410 73 I HN -0.178 nan 8.210 nan 0.000 0.561 74 P HA -0.005 nan 4.420 nan 0.000 0.267 74 P C 0.820 178.213 177.300 0.154 0.000 1.205 74 P CA 0.145 63.346 63.100 0.167 0.000 0.765 74 P CB 0.358 32.080 31.700 0.037 0.000 0.828 75 Y N 3.200 123.585 120.300 0.143 0.000 2.241 75 Y HA -0.192 4.348 4.550 -0.017 0.000 0.286 75 Y C 1.778 177.705 175.900 0.045 0.000 1.166 75 Y CA 1.408 59.556 58.100 0.081 0.000 1.203 75 Y CB -1.460 37.039 38.460 0.065 0.000 0.977 75 Y HN 0.115 nan 8.280 nan 0.000 0.529 76 K N 0.715 120.683 120.400 -0.720 0.000 2.360 76 K HA -0.123 4.190 4.320 -0.010 0.000 0.201 76 K C 2.057 178.553 176.600 -0.174 0.000 1.046 76 K CA 1.676 57.671 56.287 -0.487 0.000 0.940 76 K CB -0.734 31.487 32.500 -0.465 0.000 0.748 76 K HN 0.738 nan 8.250 nan 0.000 0.465 77 T N -1.163 113.336 114.554 -0.093 0.000 2.915 77 T HA -0.029 4.314 4.350 -0.010 0.000 0.269 77 T C 0.767 175.467 174.700 0.000 0.000 1.071 77 T CA 0.423 62.509 62.100 -0.024 0.000 1.132 77 T CB -0.114 68.764 68.868 0.018 0.000 0.878 77 T HN -0.129 nan 8.240 nan 0.000 0.479 78 I N 4.644 125.222 120.570 0.014 0.000 2.352 78 I HA 0.348 4.511 4.170 -0.010 0.000 0.290 78 I C -1.851 174.285 176.117 0.033 0.000 1.036 78 I CA -3.414 57.909 61.300 0.038 0.000 1.336 78 I CB 0.511 38.546 38.000 0.059 0.000 1.407 78 I HN 0.143 nan 8.210 nan 0.000 0.497 82 T N -1.467 113.148 114.554 0.102 0.000 3.308 82 T HA 0.491 4.835 4.350 -0.010 0.000 0.255 82 T C 0.610 175.369 174.700 0.097 0.000 1.162 82 T CA 0.740 62.888 62.100 0.080 0.000 1.031 82 T CB -0.438 68.463 68.868 0.054 0.000 0.973 82 T HN 0.916 nan 8.240 nan 0.000 0.544 83 A N 0.472 123.384 122.820 0.153 0.000 2.585 83 A HA 0.512 4.826 4.320 -0.010 0.000 0.299 83 A C -0.959 176.774 177.584 0.247 0.000 1.047 83 A CA -1.009 51.120 52.037 0.153 0.000 0.723 83 A CB 0.382 19.436 19.000 0.090 0.000 1.275 83 A HN 0.354 nan 8.150 nan 0.000 0.408 84 N N 0.429 119.224 118.700 0.157 0.000 2.463 84 N HA 0.399 5.133 4.740 -0.010 0.000 0.270 84 N C -0.216 175.342 175.510 0.080 0.000 1.205 84 N CA -0.106 52.952 53.050 0.014 0.000 0.974 84 N CB 0.329 38.541 38.487 -0.459 0.000 1.197 84 N HN 0.636 nan 8.380 nan 0.000 0.504 85 K N -0.505 119.992 120.400 0.162 0.000 3.071 85 K HA -0.183 4.130 4.320 -0.010 0.000 0.265 85 K C -1.076 175.621 176.600 0.161 0.000 1.060 85 K CA 0.345 56.754 56.287 0.204 0.000 0.767 85 K CB -1.679 30.868 32.500 0.080 0.000 1.241 85 K HN 0.354 nan 8.250 nan 0.000 0.486 86 S N -0.173 115.606 115.700 0.131 0.000 2.779 86 S HA 0.365 4.829 4.470 -0.010 0.000 0.293 86 S C 0.746 175.037 174.600 -0.515 0.000 1.150 86 S CA -0.930 57.207 58.200 -0.105 0.000 1.057 86 S CB 1.656 64.847 63.200 -0.015 0.000 1.021 86 S HN 0.381 nan 8.310 nan 0.000 0.485 87 R N 3.967 123.893 120.500 -0.957 0.000 2.083 87 R HA -0.067 4.267 4.340 -0.010 0.000 0.237 87 R C 1.976 177.916 176.300 -0.599 0.000 1.137 87 R CA 2.060 57.296 56.100 -1.439 0.000 0.951 87 R CB -0.645 29.142 30.300 -0.856 0.000 0.851 87 R HN 0.718 nan 8.270 nan 0.000 0.434 88 A N 0.304 122.929 122.820 -0.325 0.000 2.070 88 A HA -0.016 4.298 4.320 -0.010 0.000 0.220 88 A C 2.200 179.724 177.584 -0.100 0.000 1.159 88 A CA 1.477 53.417 52.037 -0.163 0.000 0.656 88 A CB -0.474 18.464 19.000 -0.102 0.000 0.800 88 A HN 0.568 nan 8.150 nan 0.000 0.453 89 A N -0.840 121.928 122.820 -0.087 0.000 2.072 89 A HA 0.448 4.762 4.320 -0.010 0.000 0.216 89 A C 2.217 179.870 177.584 0.115 0.000 1.156 89 A CA 1.284 53.342 52.037 0.035 0.000 0.701 89 A CB -0.450 18.608 19.000 0.095 0.000 0.816 89 A HN 0.870 nan 8.150 nan 0.000 0.458 90 A N -1.030 121.820 122.820 0.050 0.000 2.081 90 A HA 0.132 4.446 4.320 -0.010 0.000 0.214 90 A C 2.107 179.715 177.584 0.040 0.000 1.158 90 A CA 1.589 53.705 52.037 0.131 0.000 0.724 90 A CB -0.817 18.096 19.000 -0.146 0.000 0.826 90 A HN 0.354 nan 8.150 nan 0.000 0.463 91 T N 1.730 116.265 114.554 -0.031 0.000 2.580 91 T HA -0.133 4.211 4.350 -0.010 0.000 0.265 91 T C -0.074 174.644 174.700 0.030 0.000 1.063 91 T CA 1.966 64.058 62.100 -0.013 0.000 1.170 91 T CB -1.385 67.462 68.868 -0.034 0.000 0.863 91 T HN 0.486 nan 8.240 nan 0.000 0.418 92 P HA -0.030 nan 4.420 nan 0.000 0.217 92 P C 0.887 178.231 177.300 0.073 0.000 1.151 92 P CA 0.934 64.063 63.100 0.048 0.000 0.849 92 P CB -0.370 31.357 31.700 0.046 0.000 0.787 96 A N 0.839 123.684 122.820 0.041 0.000 1.897 96 A HA 0.074 4.387 4.320 -0.010 0.000 0.215 96 A C 1.960 179.562 177.584 0.030 0.000 1.181 96 A CA 1.790 53.849 52.037 0.038 0.000 0.620 96 A CB -0.596 18.430 19.000 0.045 0.000 0.821 96 A HN 0.046 nan 8.150 nan 0.000 0.443 97 V N 0.183 120.114 119.914 0.028 0.000 2.515 97 V HA -0.237 3.877 4.120 -0.010 0.000 0.250 97 V C 2.453 178.547 176.094 -0.001 0.000 1.058 97 V CA 2.193 64.492 62.300 -0.003 0.000 1.064 97 V CB -0.622 31.200 31.823 -0.003 0.000 0.675 97 V HN 0.782 nan 8.190 nan 0.000 0.461 98 E N 0.483 120.690 120.200 0.012 0.000 2.028 98 E HA -0.231 4.112 4.350 -0.010 0.000 0.191 98 E C 2.120 178.731 176.600 0.018 0.000 0.988 98 E CA 1.373 57.778 56.400 0.008 0.000 0.799 98 E CB -0.125 29.580 29.700 0.008 0.000 0.755 98 E HN 0.573 nan 8.360 nan 0.000 0.447 99 N N 0.265 118.979 118.700 0.024 0.000 2.149 99 N HA -0.176 4.558 4.740 -0.010 0.000 0.188 99 N C 1.613 177.149 175.510 0.044 0.000 1.019 99 N CA 1.336 54.404 53.050 0.031 0.000 0.857 99 N CB -0.165 38.340 38.487 0.030 0.000 0.997 99 N HN 0.250 nan 8.380 nan 0.000 0.426 100 A N 0.069 122.919 122.820 0.051 0.000 1.975 100 A HA -0.041 4.273 4.320 -0.010 0.000 0.215 100 A C 2.234 179.884 177.584 0.110 0.000 1.170 100 A CA 1.789 53.880 52.037 0.089 0.000 0.656 100 A CB -0.330 18.726 19.000 0.094 0.000 0.821 100 A HN 0.476 nan 8.150 nan 0.000 0.449 101 T N -6.346 108.246 114.554 0.064 0.000 2.969 101 T HA 0.445 4.788 4.350 -0.010 0.000 0.250 101 T C 1.479 176.202 174.700 0.038 0.000 1.021 101 T CA 1.164 63.302 62.100 0.065 0.000 1.003 101 T CB 0.580 69.458 68.868 0.016 0.000 1.040 101 T HN 1.589 nan 8.240 nan 0.000 0.492 102 G N 1.046 109.861 108.800 0.025 0.000 2.279 102 G HA2 -0.226 3.727 3.960 -0.010 0.000 0.223 102 G HA3 -0.226 3.727 3.960 -0.010 0.000 0.223 102 G C 0.084 174.985 174.900 0.002 0.000 1.015 102 G CA -0.174 44.936 45.100 0.017 0.000 0.621 102 G HN 0.749 nan 8.290 nan 0.000 0.506 103 V N 2.825 122.732 119.914 -0.012 0.000 2.529 103 V HA 0.275 4.389 4.120 -0.010 0.000 0.292 103 V C 1.357 177.433 176.094 -0.030 0.000 1.028 103 V CA 0.061 62.342 62.300 -0.033 0.000 1.074 103 V CB 0.775 32.562 31.823 -0.060 0.000 0.958 103 V HN 0.446 nan 8.190 nan 0.000 0.481 104 R N 3.349 123.830 120.500 -0.033 0.000 2.522 104 R HA 0.042 4.376 4.340 -0.010 0.000 0.284 104 R C 1.747 178.029 176.300 -0.031 0.000 1.032 104 R CA 0.564 56.649 56.100 -0.025 0.000 1.049 104 R CB 0.447 30.734 30.300 -0.021 0.000 0.956 104 R HN 0.998 nan 8.270 nan 0.000 0.422 105 S N 2.670 118.363 115.700 -0.012 0.000 2.387 105 S HA -0.290 4.173 4.470 -0.010 0.000 0.230 105 S C 1.438 176.031 174.600 -0.011 0.000 1.035 105 S CA 1.284 59.482 58.200 -0.004 0.000 1.014 105 S CB -0.078 63.126 63.200 0.007 0.000 0.836 105 S HN 0.633 nan 8.310 nan 0.000 0.466 106 Q N 0.985 120.777 119.800 -0.014 0.000 2.077 106 Q HA 0.005 4.339 4.340 -0.010 0.000 0.206 106 Q C 2.194 178.176 176.000 -0.029 0.000 0.989 106 Q CA 1.542 57.339 55.803 -0.011 0.000 0.853 106 Q CB -0.676 28.058 28.738 -0.007 0.000 0.907 106 Q HN 0.522 nan 8.270 nan 0.000 0.418 107 L N -0.073 121.111 121.223 -0.065 0.000 2.046 107 L HA -0.127 4.207 4.340 -0.010 0.000 0.208 107 L C 1.822 178.560 176.870 -0.220 0.000 1.077 107 L CA 1.580 56.332 54.840 -0.147 0.000 0.747 107 L CB -0.378 41.560 42.059 -0.201 0.000 0.896 107 L HN 0.244 nan 8.230 nan 0.000 0.432 108 L N -1.473 119.674 121.223 -0.127 0.000 2.017 108 L HA -0.243 4.091 4.340 -0.010 0.000 0.208 108 L C 2.487 179.331 176.870 -0.044 0.000 1.073 108 L CA 1.238 56.077 54.840 -0.002 0.000 0.745 108 L CB -0.606 41.512 42.059 0.099 0.000 0.894 108 L HN 0.270 nan 8.230 nan 0.000 0.432 109 L N -0.880 120.325 121.223 -0.029 0.000 2.083 109 L HA -0.212 4.122 4.340 -0.010 0.000 0.209 109 L C 2.624 179.448 176.870 -0.076 0.000 1.083 109 L CA 1.412 56.260 54.840 0.013 0.000 0.752 109 L CB -0.858 41.253 42.059 0.087 0.000 0.899 109 L HN 0.296 nan 8.230 nan 0.000 0.433 110 T N -0.369 114.154 114.554 -0.052 0.000 2.674 110 T HA -0.151 4.193 4.350 -0.010 0.000 0.265 110 T C 1.663 176.241 174.700 -0.202 0.000 1.039 110 T CA 1.313 63.374 62.100 -0.065 0.000 1.150 110 T CB -0.272 68.613 68.868 0.028 0.000 0.864 110 T HN 0.039 nan 8.240 nan 0.000 0.427 111 F N 1.881 121.559 119.950 -0.454 0.000 2.065 111 F HA -0.082 4.438 4.527 -0.012 0.000 0.298 111 F C 2.726 178.007 175.800 -0.865 0.000 1.112 111 F CA 0.701 58.336 58.000 -0.608 0.000 1.212 111 F CB -1.381 37.338 39.000 -0.468 0.000 0.975 111 F HN 0.148 nan 8.300 nan 0.000 0.476 112 A N -1.247 121.056 122.820 -0.863 0.000 1.940 112 A HA -0.228 4.085 4.320 -0.010 0.000 0.219 112 A C 2.460 179.329 177.584 -1.191 0.000 1.176 112 A CA 2.126 53.484 52.037 -1.132 0.000 0.631 112 A CB -1.256 16.962 19.000 -1.303 0.000 0.814 112 A HN 0.365 nan 8.150 nan 0.000 0.446 113 S N -0.346 114.590 115.700 -1.274 0.000 2.348 113 S HA -0.100 4.364 4.470 -0.010 0.000 0.221 113 S C 1.790 175.864 174.600 -0.877 0.000 1.033 113 S CA 1.482 59.027 58.200 -1.092 0.000 1.010 113 S CB -0.492 62.425 63.200 -0.472 0.000 0.891 113 S HN 0.516 nan 8.310 nan 0.000 0.442 114 I N 0.794 120.697 120.570 -1.112 0.000 2.830 114 I HA 0.005 4.169 4.170 -0.010 0.000 0.263 114 I C 2.155 177.855 176.117 -0.695 0.000 1.230 114 I CA 0.759 61.297 61.300 -1.270 0.000 1.480 114 I CB -0.230 37.019 38.000 -1.251 0.000 1.095 114 I HN 0.250 nan 8.210 nan 0.000 0.455 115 E N 0.569 120.434 120.200 -0.558 0.000 2.307 115 E HA 0.044 4.388 4.350 -0.010 0.000 0.195 115 E C 1.539 178.017 176.600 -0.203 0.000 0.975 115 E CA 1.043 57.257 56.400 -0.311 0.000 0.878 115 E CB 0.454 29.998 29.700 -0.260 0.000 0.845 115 E HN 0.493 nan 8.360 nan 0.000 0.488 116 S N -1.465 114.089 115.700 -0.244 0.000 2.998 116 S HA 0.435 4.899 4.470 -0.010 0.000 0.256 116 S C 0.788 175.335 174.600 -0.088 0.000 0.970 116 S CA 0.313 58.458 58.200 -0.090 0.000 1.238 116 S CB 0.660 63.900 63.200 0.067 0.000 1.170 116 S HN 0.141 nan 8.310 nan 0.000 0.663 117 A N 0.735 123.427 122.820 -0.214 0.000 2.715 117 A HA -0.145 4.168 4.320 -0.010 0.000 0.301 117 A C 0.786 178.425 177.584 0.093 0.000 1.515 117 A CA 1.059 53.044 52.037 -0.088 0.000 0.816 117 A CB -2.767 16.248 19.000 0.025 0.000 1.004 117 A HN 1.505 nan 8.150 nan 0.000 0.483 118 F N -2.744 117.223 119.950 0.028 0.000 2.953 118 F HA -0.169 4.351 4.527 -0.012 0.000 0.292 118 F C 0.430 176.527 175.800 0.495 0.000 0.747 118 F CA 1.247 59.367 58.000 0.200 0.000 1.222 118 F CB -1.693 37.375 39.000 0.113 0.000 1.457 118 F HN 0.653 nan 8.300 nan 0.000 0.383 119 D N 1.037 121.658 120.400 0.369 0.000 2.411 119 D HA 0.152 4.785 4.640 -0.010 0.000 0.225 119 D C 0.926 177.275 176.300 0.082 0.000 1.156 119 D CA -0.377 53.679 54.000 0.094 0.000 0.874 119 D CB 0.184 40.986 40.800 0.004 0.000 1.034 119 D HN 0.366 nan 8.370 nan 0.000 0.502 120 Y N 1.827 122.082 120.300 -0.074 0.000 2.578 120 Y HA 0.232 4.773 4.550 -0.015 0.000 0.297 120 Y C 1.389 177.171 175.900 -0.197 0.000 1.176 120 Y CA 0.049 57.896 58.100 -0.421 0.000 1.315 120 Y CB -0.100 37.620 38.460 -1.232 0.000 1.031 120 Y HN 0.335 nan 8.280 nan 0.000 0.524 121 E N 0.341 120.436 120.200 -0.176 0.000 2.511 121 E HA 0.206 4.550 4.350 -0.010 0.000 0.209 121 E C 0.192 176.757 176.600 -0.058 0.000 0.986 121 E CA -0.305 56.045 56.400 -0.083 0.000 0.974 121 E CB 0.377 29.981 29.700 -0.161 0.000 1.030 121 E HN 0.476 nan 8.360 nan 0.000 0.490 122 I N 2.102 122.646 120.570 -0.042 0.000 2.692 122 I HA -0.015 4.149 4.170 -0.010 0.000 0.284 122 I C -0.386 175.727 176.117 -0.006 0.000 1.159 122 I CA 0.165 61.453 61.300 -0.020 0.000 1.423 122 I CB 0.415 38.413 38.000 -0.004 0.000 1.380 122 I HN -0.185 nan 8.210 nan 0.000 0.580 123 K N 7.480 127.873 120.400 -0.013 0.000 2.535 123 K HA 0.532 4.846 4.320 -0.010 0.000 0.253 123 K C -0.797 175.799 176.600 -0.006 0.000 0.953 123 K CA -0.419 55.862 56.287 -0.011 0.000 0.863 123 K CB 1.472 33.958 32.500 -0.023 0.000 1.111 123 K HN 0.585 nan 8.250 nan 0.000 0.431 124 A N 4.454 127.275 122.820 0.003 0.000 2.580 124 A HA 0.070 4.383 4.320 -0.010 0.000 0.244 124 A C 0.448 178.033 177.584 0.001 0.000 1.045 124 A CA 0.171 52.211 52.037 0.005 0.000 0.761 124 A CB 0.159 19.167 19.000 0.013 0.000 0.962 124 A HN 0.759 nan 8.150 nan 0.000 0.512 125 K N 1.771 122.172 120.400 0.001 0.000 2.504 125 K HA -0.049 4.265 4.320 -0.010 0.000 0.195 125 K C 1.484 178.086 176.600 0.004 0.000 1.036 125 K CA 1.626 57.913 56.287 0.000 0.000 0.984 125 K CB -0.274 32.226 32.500 -0.000 0.000 0.788 125 K HN 0.870 nan 8.250 nan 0.000 0.488 126 T N -1.746 112.813 114.554 0.008 0.000 3.037 126 T HA 0.057 4.401 4.350 -0.010 0.000 0.251 126 T C 1.189 175.894 174.700 0.008 0.000 1.079 126 T CA 0.194 62.301 62.100 0.012 0.000 1.067 126 T CB 0.190 69.071 68.868 0.021 0.000 0.948 126 T HN 0.224 nan 8.240 nan 0.000 0.496 127 S N -0.085 115.619 115.700 0.006 0.000 2.930 127 S HA 0.396 4.860 4.470 -0.010 0.000 0.306 127 S C 0.784 175.385 174.600 0.002 0.000 1.238 127 S CA -0.199 58.002 58.200 0.002 0.000 1.000 127 S CB 0.758 63.956 63.200 -0.004 0.000 1.342 127 S HN -0.065 nan 8.310 nan 0.000 0.575 128 S N 1.388 117.091 115.700 0.004 0.000 2.387 128 S HA 0.360 4.824 4.470 -0.010 0.000 0.226 128 S C 1.261 175.869 174.600 0.013 0.000 1.026 128 S CA 0.525 58.729 58.200 0.007 0.000 0.972 128 S CB -1.107 62.105 63.200 0.021 0.000 0.814 128 S HN 1.389 nan 8.310 nan 0.000 0.477 129 A N 2.140 124.974 122.820 0.024 0.000 2.570 129 A HA 0.154 4.467 4.320 -0.010 0.000 0.274 129 A C 0.276 177.881 177.584 0.036 0.000 0.943 129 A CA 0.732 52.794 52.037 0.042 0.000 0.983 129 A CB -0.390 18.630 19.000 0.034 0.000 0.802 129 A HN 0.309 nan 8.150 nan 0.000 0.456 130 T N 1.414 116.001 114.554 0.055 0.000 2.993 130 T HA 0.726 5.070 4.350 -0.010 0.000 0.312 130 T C 0.296 175.039 174.700 0.072 0.000 1.115 130 T CA 0.569 62.682 62.100 0.022 0.000 1.027 130 T CB 1.581 70.413 68.868 -0.061 0.000 1.116 130 T HN 2.564 nan 8.240 nan 0.000 0.464 131 G N 1.342 110.192 108.800 0.084 0.000 2.728 131 G HA2 -0.154 3.800 3.960 -0.010 0.000 0.294 131 G HA3 -0.154 3.800 3.960 -0.010 0.000 0.294 131 G C 0.289 175.380 174.900 0.317 0.000 1.342 131 G CA -0.126 45.074 45.100 0.168 0.000 0.866 131 G HN 0.639 nan 8.290 nan 0.000 0.534 132 W N -0.131 121.306 121.300 0.229 0.000 2.305 132 W HA -0.008 4.652 4.660 0.000 0.000 0.308 132 W C 2.304 178.763 176.519 -0.099 0.000 1.226 132 W CA 1.992 59.405 57.345 0.114 0.000 1.253 132 W CB -0.759 28.884 29.460 0.304 0.000 1.146 132 W HN 0.362 nan 8.180 nan 0.000 0.507 133 F N 0.297 120.506 119.950 0.431 0.000 2.641 133 F HA 0.119 4.639 4.527 -0.012 0.000 0.302 133 F C 0.930 176.863 175.800 0.222 0.000 1.098 133 F CA 0.039 58.232 58.000 0.322 0.000 1.318 133 F CB -0.511 38.760 39.000 0.452 0.000 1.035 133 F HN -0.328 nan 8.300 nan 0.000 0.551 134 Q N 0.369 120.344 119.800 0.290 0.000 2.406 134 Q HA -0.250 4.084 4.340 -0.010 0.000 0.339 134 Q C -0.651 175.441 176.000 0.153 0.000 1.337 134 Q CA 0.698 56.608 55.803 0.178 0.000 0.985 134 Q CB -2.070 26.731 28.738 0.106 0.000 1.216 134 Q HN 0.336 nan 8.270 nan 0.000 0.415 135 F N 0.073 120.147 119.950 0.207 0.000 2.484 135 F HA 0.141 4.663 4.527 -0.008 0.000 0.360 135 F C 1.551 177.408 175.800 0.095 0.000 1.101 135 F CA -0.134 57.989 58.000 0.206 0.000 1.251 135 F CB 0.517 39.757 39.000 0.399 0.000 1.132 135 F HN 0.148 nan 8.300 nan 0.000 0.570 136 L N 2.733 124.120 121.223 0.273 0.000 2.475 136 L HA 0.088 4.422 4.340 -0.010 0.000 0.250 136 L C 1.454 178.460 176.870 0.227 0.000 1.224 136 L CA -0.145 54.793 54.840 0.162 0.000 0.821 136 L CB 0.450 42.561 42.059 0.086 0.000 1.141 136 L HN 0.656 nan 8.230 nan 0.000 0.494 137 T N 0.025 114.658 114.554 0.131 0.000 2.942 137 T HA -0.061 4.283 4.350 -0.010 0.000 0.265 137 T C 1.560 176.364 174.700 0.173 0.000 1.062 137 T CA 1.090 63.265 62.100 0.126 0.000 1.139 137 T CB -0.122 68.779 68.868 0.055 0.000 0.883 137 T HN 0.876 nan 8.240 nan 0.000 0.468 138 G N 2.096 110.977 108.800 0.135 0.000 2.464 138 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.214 138 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.214 138 G C 1.870 176.858 174.900 0.145 0.000 1.218 138 G CA 1.630 46.798 45.100 0.113 0.000 0.794 138 G HN 0.569 nan 8.290 nan 0.000 0.542 139 T N -2.588 112.076 114.554 0.184 0.000 2.881 139 T HA -0.192 4.151 4.350 -0.010 0.000 0.270 139 T C 2.026 176.874 174.700 0.247 0.000 1.068 139 T CA 1.348 63.575 62.100 0.212 0.000 1.131 139 T CB -0.429 68.579 68.868 0.234 0.000 0.871 139 T HN 0.490 nan 8.240 nan 0.000 0.479 140 W N 2.506 123.876 121.300 0.118 0.000 2.355 140 W HA -0.104 4.549 4.660 -0.011 0.000 0.309 140 W C 2.193 178.644 176.519 -0.113 0.000 1.206 140 W CA 1.596 58.868 57.345 -0.122 0.000 1.284 140 W CB -0.381 29.009 29.460 -0.118 0.000 1.145 140 W HN 0.287 nan 8.180 nan 0.000 0.502 141 K N 0.127 120.593 120.400 0.109 0.000 2.009 141 K HA -0.145 4.169 4.320 -0.010 0.000 0.210 141 K C 1.140 177.676 176.600 -0.108 0.000 1.049 141 K CA 1.831 58.113 56.287 -0.008 0.000 0.929 141 K CB -0.600 31.928 32.500 0.048 0.000 0.714 141 K HN -0.082 nan 8.250 nan 0.000 0.440 145 E N 1.014 121.090 120.200 -0.206 0.000 2.318 145 E HA 0.021 4.364 4.350 -0.010 0.000 0.193 145 E C 0.964 177.440 176.600 -0.206 0.000 0.998 145 E CA 1.074 57.369 56.400 -0.174 0.000 0.859 145 E CB -0.022 29.594 29.700 -0.140 0.000 0.812 145 E HN 0.467 nan 8.360 nan 0.000 0.492 146 N N -0.745 117.790 118.700 -0.275 0.000 2.356 146 N HA 0.067 4.801 4.740 -0.010 0.000 0.178 146 N C 0.229 175.299 175.510 -0.734 0.000 1.075 146 N CA 0.477 53.215 53.050 -0.519 0.000 0.889 146 N CB 0.310 38.376 38.487 -0.702 0.000 0.999 146 N HN 0.170 nan 8.380 nan 0.000 0.464 147 Y N -0.625 119.602 120.300 -0.121 0.000 2.425 147 Y HA 0.409 4.952 4.550 -0.012 0.000 0.261 147 Y C 1.667 177.510 175.900 -0.096 0.000 1.084 147 Y CA -0.651 57.389 58.100 -0.100 0.000 1.248 147 Y CB -0.227 38.215 38.460 -0.031 0.000 1.270 147 Y HN -0.127 nan 8.280 nan 0.000 0.524 151 Y N 0.230 120.620 120.300 0.151 0.000 2.641 151 Y HA 0.372 4.915 4.550 -0.012 0.000 0.248 151 Y C 0.678 176.732 175.900 0.256 0.000 1.170 151 Y CA 0.076 58.282 58.100 0.176 0.000 1.201 151 Y CB 1.847 40.388 38.460 0.135 0.000 1.232 151 Y HN 0.247 nan 8.280 nan 0.000 0.537 152 G N 1.046 110.067 108.800 0.368 0.000 2.248 152 G HA2 -0.163 3.791 3.960 -0.010 0.000 0.263 152 G HA3 -0.163 3.791 3.960 -0.010 0.000 0.263 152 G C -0.671 174.437 174.900 0.346 0.000 1.082 152 G CA 0.285 45.638 45.100 0.423 0.000 0.863 152 G HN 0.427 nan 8.290 nan 0.000 0.495 153 V N 1.587 121.636 119.914 0.225 0.000 2.439 153 V HA 0.523 4.636 4.120 -0.010 0.000 0.277 153 V C 1.141 177.244 176.094 0.015 0.000 1.008 153 V CA -0.896 61.454 62.300 0.084 0.000 0.846 153 V CB 0.646 32.450 31.823 -0.032 0.000 1.031 153 V HN 0.147 nan 8.190 nan 0.000 0.441 154 L N 3.921 125.165 121.223 0.036 0.000 1.961 154 L HA 0.175 4.509 4.340 -0.010 0.000 0.209 154 L C 1.326 178.100 176.870 -0.161 0.000 1.075 154 L CA 1.983 56.766 54.840 -0.096 0.000 0.749 154 L CB -1.091 40.953 42.059 -0.026 0.000 0.890 154 L HN 0.706 nan 8.230 nan 0.000 0.433 155 T N -1.378 113.069 114.554 -0.179 0.000 2.916 155 T HA 0.394 4.738 4.350 -0.010 0.000 0.292 155 T C -1.353 173.255 174.700 -0.154 0.000 1.064 155 T CA -0.436 61.464 62.100 -0.332 0.000 1.011 155 T CB 1.837 70.336 68.868 -0.616 0.000 1.152 155 T HN 0.206 nan 8.240 nan 0.000 0.510 156 D N 2.369 122.698 120.400 -0.119 0.000 3.118 156 D HA 0.352 4.986 4.640 -0.010 0.000 0.259 156 D C -1.989 174.302 176.300 -0.015 0.000 1.292 156 D CA -1.130 52.862 54.000 -0.013 0.000 0.784 156 D CB 0.894 41.782 40.800 0.147 0.000 1.413 156 D HN 0.194 nan 8.370 nan 0.000 0.583 157 P HA -0.167 nan 4.420 nan 0.000 0.216 157 P C 1.307 178.589 177.300 -0.031 0.000 1.167 157 P CA 1.551 64.617 63.100 -0.055 0.000 0.914 157 P CB 0.221 31.879 31.700 -0.070 0.000 0.793 158 T N -2.142 112.387 114.554 -0.043 0.000 2.962 158 T HA 0.060 4.404 4.350 -0.010 0.000 0.270 158 T C 1.502 176.161 174.700 -0.067 0.000 1.088 158 T CA 1.331 63.401 62.100 -0.051 0.000 1.127 158 T CB -1.068 67.764 68.868 -0.060 0.000 0.883 158 T HN 0.394 nan 8.240 nan 0.000 0.493 159 G N 0.790 109.556 108.800 -0.057 0.000 2.155 159 G HA2 -0.244 3.710 3.960 -0.010 0.000 0.257 159 G HA3 -0.244 3.710 3.960 -0.010 0.000 0.257 159 G C 0.955 175.666 174.900 -0.315 0.000 0.983 159 G CA 0.380 45.388 45.100 -0.152 0.000 0.676 159 G HN 0.747 nan 8.290 nan 0.000 0.528 160 A N -0.455 122.255 122.820 -0.183 0.000 2.172 160 A HA 0.387 4.701 4.320 -0.010 0.000 0.216 160 A C 2.266 179.726 177.584 -0.207 0.000 1.154 160 A CA 1.482 53.412 52.037 -0.179 0.000 0.701 160 A CB -0.208 18.730 19.000 -0.104 0.000 0.789 160 A HN 0.794 nan 8.150 nan 0.000 0.465 161 L N -1.162 119.940 121.223 -0.201 0.000 2.465 161 L HA -0.072 4.261 4.340 -0.010 0.000 0.224 161 L C 2.415 179.095 176.870 -0.316 0.000 1.145 161 L CA 0.481 55.240 54.840 -0.135 0.000 0.834 161 L CB -0.389 41.725 42.059 0.091 0.000 0.944 161 L HN 0.354 nan 8.230 nan 0.000 0.451 162 R N 0.390 120.437 120.500 -0.754 0.000 2.241 162 R HA -0.123 4.210 4.340 -0.010 0.000 0.224 162 R C 1.813 177.937 176.300 -0.293 0.000 1.101 162 R CA 0.848 56.429 56.100 -0.865 0.000 0.995 162 R CB -0.109 29.617 30.300 -0.957 0.000 0.870 162 R HN 0.349 nan 8.270 nan 0.000 0.463 163 K N 0.294 120.567 120.400 -0.211 0.000 2.459 163 K HA -0.023 4.291 4.320 -0.010 0.000 0.193 163 K C 0.229 176.788 176.600 -0.068 0.000 1.030 163 K CA 0.183 56.425 56.287 -0.073 0.000 1.026 163 K CB 0.212 32.679 32.500 -0.054 0.000 0.809 163 K HN 0.046 nan 8.250 nan 0.000 0.504 164 D N 1.476 121.792 120.400 -0.141 0.000 2.313 164 D HA 0.044 4.677 4.640 -0.010 0.000 0.239 164 D C -1.633 174.505 176.300 -0.270 0.000 1.142 164 D CA -2.317 51.559 54.000 -0.207 0.000 0.847 164 D CB 1.577 42.300 40.800 -0.128 0.000 1.082 164 D HN -0.094 nan 8.370 nan 0.000 0.480 165 P HA -0.187 nan 4.420 nan 0.000 0.215 165 P C 1.235 178.462 177.300 -0.121 0.000 1.157 165 P CA 1.032 63.680 63.100 -0.754 0.000 0.868 165 P CB 0.613 31.343 31.700 -1.617 0.000 0.788 166 R N -0.083 120.360 120.500 -0.095 0.000 2.113 166 R HA -0.107 4.226 4.340 -0.010 0.000 0.231 166 R C 2.692 179.031 176.300 0.064 0.000 1.129 166 R CA 1.638 57.774 56.100 0.060 0.000 0.915 166 R CB -1.401 28.966 30.300 0.111 0.000 0.837 166 R HN 0.191 nan 8.270 nan 0.000 0.430 167 I N 0.815 121.405 120.570 0.034 0.000 2.530 167 I HA -0.252 3.912 4.170 -0.010 0.000 0.257 167 I C 1.579 177.784 176.117 0.146 0.000 1.179 167 I CA 1.367 62.682 61.300 0.026 0.000 1.440 167 I CB 0.057 38.053 38.000 -0.006 0.000 1.087 167 I HN 0.107 nan 8.210 nan 0.000 0.440 168 S N 0.924 116.774 115.700 0.249 0.000 2.355 168 S HA -0.076 4.387 4.470 -0.010 0.000 0.222 168 S C 2.172 176.852 174.600 0.133 0.000 1.031 168 S CA 1.214 59.659 58.200 0.409 0.000 0.993 168 S CB -0.333 63.173 63.200 0.511 0.000 0.859 168 S HN 0.692 nan 8.310 nan 0.000 0.453 169 A N 1.528 124.440 122.820 0.154 0.000 1.877 169 A HA 0.048 4.362 4.320 -0.010 0.000 0.216 169 A C 1.063 178.496 177.584 -0.251 0.000 1.186 169 A CA 0.869 52.862 52.037 -0.073 0.000 0.620 169 A CB -0.671 18.483 19.000 0.257 0.000 0.822 169 A HN 0.336 nan 8.150 nan 0.000 0.443 173 A N 0.967 123.643 122.820 -0.240 0.000 1.933 173 A HA 0.081 4.395 4.320 -0.010 0.000 0.218 173 A C 1.990 179.499 177.584 -0.125 0.000 1.175 173 A CA 2.250 54.197 52.037 -0.149 0.000 0.628 173 A CB -0.344 18.574 19.000 -0.136 0.000 0.814 173 A HN 0.297 nan 8.150 nan 0.000 0.444 174 E N -0.588 119.502 120.200 -0.185 0.000 2.106 174 E HA -0.147 4.197 4.350 -0.010 0.000 0.192 174 E C 1.956 178.406 176.600 -0.250 0.000 0.984 174 E CA 1.034 57.240 56.400 -0.322 0.000 0.806 174 E CB -0.414 28.889 29.700 -0.662 0.000 0.750 174 E HN 0.533 nan 8.360 nan 0.000 0.458 175 L N 0.926 122.097 121.223 -0.087 0.000 2.056 175 L HA -0.072 4.262 4.340 -0.010 0.000 0.207 175 L C 2.189 179.106 176.870 0.077 0.000 1.078 175 L CA 1.233 56.103 54.840 0.050 0.000 0.749 175 L CB -0.387 41.796 42.059 0.207 0.000 0.901 175 L HN 0.029 nan 8.230 nan 0.000 0.433 176 I N -0.566 120.049 120.570 0.075 0.000 2.208 176 I HA -0.344 3.819 4.170 -0.010 0.000 0.245 176 I C 2.378 178.516 176.117 0.036 0.000 1.097 176 I CA 1.472 62.812 61.300 0.068 0.000 1.363 176 I CB -0.346 37.629 38.000 -0.042 0.000 1.051 176 I HN 0.271 nan 8.210 nan 0.000 0.413 177 K N 0.483 120.881 120.400 -0.004 0.000 2.057 177 K HA -0.186 4.128 4.320 -0.010 0.000 0.207 177 K C 2.040 178.658 176.600 0.030 0.000 1.049 177 K CA 1.321 57.611 56.287 0.004 0.000 0.931 177 K CB -0.175 32.315 32.500 -0.018 0.000 0.714 177 K HN 0.312 nan 8.250 nan 0.000 0.440 178 E N 1.184 121.399 120.200 0.026 0.000 2.049 178 E HA -0.142 4.202 4.350 -0.010 0.000 0.198 178 E C 0.491 177.137 176.600 0.076 0.000 1.007 178 E CA 1.000 57.438 56.400 0.064 0.000 0.809 178 E CB -0.104 29.642 29.700 0.077 0.000 0.749 178 E HN 0.338 nan 8.360 nan 0.000 0.450 182 I N 1.714 122.326 120.570 0.070 0.000 2.353 182 I HA 0.004 4.168 4.170 -0.010 0.000 0.248 182 I C 2.095 178.255 176.117 0.072 0.000 1.119 182 I CA 0.974 62.317 61.300 0.071 0.000 1.417 182 I CB -0.613 37.434 38.000 0.079 0.000 1.078 182 I HN 0.102 nan 8.210 nan 0.000 0.421 183 L N 0.520 121.791 121.223 0.080 0.000 2.068 183 L HA -0.124 4.210 4.340 -0.010 0.000 0.204 183 L C 2.776 179.686 176.870 0.068 0.000 1.076 183 L CA 0.834 55.724 54.840 0.082 0.000 0.753 183 L CB -0.700 41.420 42.059 0.102 0.000 0.910 183 L HN 0.223 nan 8.230 nan 0.000 0.439 184 R N 0.316 120.853 120.500 0.061 0.000 2.119 184 R HA -0.172 4.162 4.340 -0.010 0.000 0.246 184 R C -0.588 175.737 176.300 0.042 0.000 1.146 184 R CA 1.268 57.398 56.100 0.050 0.000 0.962 184 R CB -2.368 27.959 30.300 0.045 0.000 0.863 184 R HN 0.339 nan 8.270 nan 0.000 0.442 185 P HA -0.147 nan 4.420 nan 0.000 0.216 185 P C 1.832 179.151 177.300 0.033 0.000 1.153 185 P CA 1.039 64.159 63.100 0.035 0.000 0.848 185 P CB -0.026 31.696 31.700 0.036 0.000 0.787 186 V N -1.266 118.672 119.914 0.039 0.000 2.407 186 V HA -0.040 4.073 4.120 -0.010 0.000 0.245 186 V C 0.620 176.732 176.094 0.031 0.000 1.041 186 V CA 1.232 63.553 62.300 0.035 0.000 1.040 186 V CB -0.723 31.127 31.823 0.045 0.000 0.671 186 V HN -0.142 nan 8.190 nan 0.000 0.455 187 L N 1.817 123.063 121.223 0.039 0.000 2.283 187 L HA 0.374 4.708 4.340 -0.010 0.000 0.287 187 L C 0.531 177.418 176.870 0.028 0.000 1.073 187 L CA 0.016 54.876 54.840 0.034 0.000 0.822 187 L CB 0.427 42.517 42.059 0.051 0.000 1.186 187 L HN 0.149 nan 8.230 nan 0.000 0.436 188 K N 4.975 125.386 120.400 0.017 0.000 3.358 188 K HA 0.099 4.413 4.320 -0.010 0.000 0.297 188 K C -0.144 176.467 176.600 0.018 0.000 1.064 188 K CA 0.121 56.418 56.287 0.016 0.000 1.144 188 K CB -0.446 32.059 32.500 0.008 0.000 1.289 188 K HN 0.654 nan 8.250 nan 0.000 0.372 189 R N -1.198 119.318 120.500 0.027 0.000 2.716 189 R HA 0.320 4.654 4.340 -0.010 0.000 0.271 189 R C -1.137 175.187 176.300 0.040 0.000 1.028 189 R CA -1.011 55.107 56.100 0.030 0.000 0.883 189 R CB 0.434 30.752 30.300 0.030 0.000 1.250 189 R HN -0.138 nan 8.270 nan 0.000 0.465 190 E N 2.230 122.455 120.200 0.041 0.000 2.351 190 E HA 0.198 4.542 4.350 -0.010 0.000 0.266 190 E C -2.069 174.568 176.600 0.061 0.000 1.031 190 E CA -1.709 54.718 56.400 0.046 0.000 0.911 190 E CB 0.750 30.474 29.700 0.039 0.000 0.986 190 E HN 0.286 nan 8.360 nan 0.000 0.446 191 P HA -0.058 nan 4.420 nan 0.000 0.262 191 P C -0.102 177.259 177.300 0.102 0.000 1.182 191 P CA 0.408 63.567 63.100 0.097 0.000 0.761 191 P CB 0.570 32.331 31.700 0.102 0.000 0.795 192 T N 1.018 115.649 114.554 0.127 0.000 2.810 192 T HA 0.089 4.432 4.350 -0.010 0.000 0.277 192 T C 1.250 176.043 174.700 0.154 0.000 0.973 192 T CA -0.369 61.807 62.100 0.126 0.000 0.949 192 T CB 0.314 69.267 68.868 0.142 0.000 1.075 192 T HN 0.416 nan 8.240 nan 0.000 0.537 193 D N 0.438 120.923 120.400 0.141 0.000 2.144 193 D HA -0.085 4.549 4.640 -0.010 0.000 0.199 193 D C 1.761 178.218 176.300 0.262 0.000 0.984 193 D CA 1.694 55.817 54.000 0.205 0.000 0.834 193 D CB -1.041 39.847 40.800 0.147 0.000 0.955 193 D HN 0.528 nan 8.370 nan 0.000 0.465 194 T N 0.557 115.214 114.554 0.171 0.000 2.812 194 T HA -0.090 4.253 4.350 -0.010 0.000 0.264 194 T C 1.259 176.086 174.700 0.212 0.000 1.042 194 T CA 1.288 63.469 62.100 0.135 0.000 1.140 194 T CB -0.246 68.623 68.868 0.002 0.000 0.870 194 T HN 0.141 nan 8.240 nan 0.000 0.445 195 D N 1.682 122.232 120.400 0.249 0.000 2.092 195 D HA -0.060 4.574 4.640 -0.010 0.000 0.193 195 D C 2.184 178.631 176.300 0.244 0.000 0.994 195 D CA 0.947 55.104 54.000 0.261 0.000 0.828 195 D CB -0.513 40.422 40.800 0.224 0.000 0.963 195 D HN 0.308 nan 8.370 nan 0.000 0.450 196 L N -0.295 121.090 121.223 0.271 0.000 2.042 196 L HA -0.217 4.117 4.340 -0.010 0.000 0.210 196 L C 2.569 179.690 176.870 0.419 0.000 1.076 196 L CA 1.015 56.060 54.840 0.342 0.000 0.749 196 L CB -0.523 41.750 42.059 0.357 0.000 0.893 196 L HN 0.041 nan 8.230 nan 0.000 0.432 197 Y N 0.243 120.671 120.300 0.214 0.000 2.224 197 Y HA -0.230 4.313 4.550 -0.011 0.000 0.289 197 Y C 2.334 178.225 175.900 -0.015 0.000 1.146 197 Y CA 1.164 59.175 58.100 -0.148 0.000 1.182 197 Y CB -0.063 38.181 38.460 -0.360 0.000 0.983 197 Y HN -0.036 nan 8.280 nan 0.000 0.524 198 L N -0.026 121.224 121.223 0.044 0.000 2.042 198 L HA -0.221 4.113 4.340 -0.010 0.000 0.210 198 L C 2.645 179.572 176.870 0.094 0.000 1.076 198 L CA 2.042 56.932 54.840 0.082 0.000 0.749 198 L CB -2.007 40.142 42.059 0.151 0.000 0.893 198 L HN 0.364 nan 8.230 nan 0.000 0.432 199 A N -1.637 121.249 122.820 0.110 0.000 1.930 199 A HA -0.260 4.054 4.320 -0.010 0.000 0.217 199 A C 2.254 179.859 177.584 0.036 0.000 1.175 199 A CA 1.640 53.740 52.037 0.105 0.000 0.627 199 A CB -0.786 18.300 19.000 0.142 0.000 0.815 199 A HN 0.577 nan 8.150 nan 0.000 0.443 200 H N -2.241 116.764 119.070 -0.109 0.000 2.357 200 H HA -0.100 4.450 4.556 -0.011 0.000 0.301 200 H C 1.676 176.800 175.328 -0.339 0.000 1.082 200 H CA 2.178 58.108 56.048 -0.196 0.000 1.342 200 H CB -0.214 29.392 29.762 -0.259 0.000 1.389 200 H HN 0.446 nan 8.280 nan 0.000 0.511 201 F N -0.591 119.006 119.950 -0.588 0.000 2.149 201 F HA 0.012 4.532 4.527 -0.011 0.000 0.294 201 F C 1.142 176.553 175.800 -0.648 0.000 1.095 201 F CA 0.948 58.494 58.000 -0.756 0.000 1.276 201 F CB -0.234 38.064 39.000 -1.171 0.000 1.023 201 F HN 0.127 nan 8.300 nan 0.000 0.480 202 F N 0.534 120.309 119.950 -0.292 0.000 2.749 202 F HA 0.444 4.966 4.527 -0.009 0.000 0.300 202 F C 1.063 176.750 175.800 -0.188 0.000 1.103 202 F CA 0.483 58.309 58.000 -0.289 0.000 1.342 202 F CB -0.310 38.575 39.000 -0.192 0.000 1.098 202 F HN 0.084 nan 8.300 nan 0.000 0.586 203 G N 0.998 109.788 108.800 -0.017 0.000 2.675 203 G HA2 -0.128 3.826 3.960 -0.010 0.000 0.686 203 G HA3 -0.128 3.826 3.960 -0.010 0.000 0.686 203 G C -2.085 172.854 174.900 0.065 0.000 1.215 203 G CA -0.569 44.534 45.100 0.004 0.000 0.777 203 G HN -0.043 nan 8.290 nan 0.000 0.638 204 P HA -0.065 nan 4.420 nan 0.000 0.216 204 P C 2.043 179.405 177.300 0.103 0.000 1.153 204 P CA 2.050 65.205 63.100 0.091 0.000 0.844 204 P CB -0.186 31.565 31.700 0.086 0.000 0.787 205 G N 0.826 109.683 108.800 0.095 0.000 2.476 205 G HA2 -0.285 3.668 3.960 -0.010 0.000 0.218 205 G HA3 -0.285 3.668 3.960 -0.010 0.000 0.218 205 G C 1.868 176.857 174.900 0.148 0.000 1.164 205 G CA 1.431 46.596 45.100 0.107 0.000 0.768 205 G HN 0.382 nan 8.290 nan 0.000 0.560 206 A N 1.073 123.986 122.820 0.156 0.000 1.873 206 A HA 0.333 4.646 4.320 -0.010 0.000 0.215 206 A C 2.846 180.508 177.584 0.130 0.000 1.186 206 A CA 2.216 54.376 52.037 0.205 0.000 0.616 206 A CB -0.870 18.210 19.000 0.133 0.000 0.823 206 A HN 0.880 nan 8.150 nan 0.000 0.442 207 A N -0.268 122.612 122.820 0.100 0.000 1.940 207 A HA -0.207 4.107 4.320 -0.010 0.000 0.219 207 A C 2.239 179.941 177.584 0.197 0.000 1.176 207 A CA 1.871 53.981 52.037 0.123 0.000 0.631 207 A CB -0.521 18.566 19.000 0.144 0.000 0.814 207 A HN 0.574 nan 8.150 nan 0.000 0.446 208 R N -0.827 119.774 120.500 0.169 0.000 2.070 208 R HA -0.169 4.164 4.340 -0.010 0.000 0.232 208 R C 2.409 178.813 176.300 0.175 0.000 1.138 208 R CA 1.822 58.014 56.100 0.153 0.000 0.936 208 R CB -0.245 30.128 30.300 0.122 0.000 0.839 208 R HN 0.405 nan 8.270 nan 0.000 0.429 209 R N -0.407 120.227 120.500 0.224 0.000 2.096 209 R HA -0.169 4.164 4.340 -0.010 0.000 0.240 209 R C 2.041 178.549 176.300 0.347 0.000 1.139 209 R CA 2.072 58.331 56.100 0.265 0.000 0.952 209 R CB -0.732 29.782 30.300 0.356 0.000 0.854 209 R HN 0.287 nan 8.270 nan 0.000 0.436 210 F N 0.288 120.386 119.950 0.247 0.000 2.102 210 F HA -0.125 4.396 4.527 -0.010 0.000 0.298 210 F C 1.478 177.312 175.800 0.058 0.000 1.105 210 F CA 1.196 59.245 58.000 0.082 0.000 1.239 210 F CB -0.087 38.639 39.000 -0.456 0.000 0.991 210 F HN -0.062 nan 8.300 nan 0.000 0.474 211 L N 0.030 121.393 121.223 0.233 0.000 2.633 211 L HA -0.075 4.258 4.340 -0.010 0.000 0.235 211 L C 1.407 178.252 176.870 -0.041 0.000 1.163 211 L CA 1.641 56.547 54.840 0.109 0.000 0.859 211 L CB -1.964 40.213 42.059 0.197 0.000 0.973 211 L HN 0.332 nan 8.230 nan 0.000 0.451 212 T N -2.218 112.305 114.554 -0.051 0.000 3.571 212 T HA 0.058 4.401 4.350 -0.010 0.000 0.292 212 T C 0.589 175.229 174.700 -0.099 0.000 0.994 212 T CA -0.031 62.031 62.100 -0.064 0.000 0.996 212 T CB -0.133 68.729 68.868 -0.010 0.000 1.185 212 T HN 0.081 nan 8.240 nan 0.000 0.482 213 T N 0.672 115.123 114.554 -0.172 0.000 3.516 213 T HA 0.532 4.875 4.350 -0.010 0.000 0.245 213 T C 0.546 175.134 174.700 -0.188 0.000 1.077 213 T CA 0.539 62.525 62.100 -0.190 0.000 1.222 213 T CB -0.951 67.818 68.868 -0.165 0.000 1.045 213 T HN 0.802 nan 8.240 nan 0.000 0.585 214 G N 3.038 111.748 108.800 -0.148 0.000 3.168 214 G HA2 -0.214 3.740 3.960 -0.010 0.000 0.268 214 G HA3 -0.214 3.740 3.960 -0.010 0.000 0.268 214 G C 0.372 175.216 174.900 -0.093 0.000 0.800 214 G CA 0.192 45.231 45.100 -0.101 0.000 0.765 214 G HN 0.601 nan 8.290 nan 0.000 0.368 215 Q N 1.713 121.456 119.800 -0.096 0.000 2.065 215 Q HA -0.200 4.134 4.340 -0.010 0.000 0.213 215 Q C 2.271 178.256 176.000 -0.024 0.000 1.012 215 Q CA 2.374 58.130 55.803 -0.078 0.000 0.876 215 Q CB -0.184 28.515 28.738 -0.065 0.000 0.954 215 Q HN 0.760 nan 8.270 nan 0.000 0.413 216 N N 0.578 119.275 118.700 -0.006 0.000 2.449 216 N HA -0.012 4.722 4.740 -0.010 0.000 0.191 216 N C -0.160 175.377 175.510 0.045 0.000 1.161 216 N CA 0.164 53.227 53.050 0.021 0.000 0.863 216 N CB 0.146 38.643 38.487 0.016 0.000 0.980 216 N HN 0.286 nan 8.380 nan 0.000 0.458 217 E N 0.591 120.825 120.200 0.056 0.000 2.392 217 E HA 0.180 4.524 4.350 -0.010 0.000 0.259 217 E C -0.244 176.440 176.600 0.140 0.000 1.108 217 E CA -0.198 56.272 56.400 0.117 0.000 0.916 217 E CB 0.656 30.456 29.700 0.167 0.000 0.989 217 E HN 0.089 nan 8.360 nan 0.000 0.432 218 L N 3.970 125.267 121.223 0.123 0.000 2.334 218 L HA 0.239 4.573 4.340 -0.010 0.000 0.286 218 L C 1.259 178.214 176.870 0.141 0.000 1.108 218 L CA -0.320 54.580 54.840 0.100 0.000 0.875 218 L CB 0.600 42.679 42.059 0.033 0.000 1.246 218 L HN 0.733 nan 8.230 nan 0.000 0.439 219 A N 3.578 126.568 122.820 0.283 0.000 1.896 219 A HA -0.321 3.993 4.320 -0.010 0.000 0.220 219 A C 2.461 180.234 177.584 0.315 0.000 1.206 219 A CA 2.329 54.664 52.037 0.497 0.000 0.647 219 A CB -0.505 18.905 19.000 0.684 0.000 0.828 219 A HN 0.823 nan 8.150 nan 0.000 0.455 220 A N -1.494 121.402 122.820 0.127 0.000 1.958 220 A HA -0.172 4.142 4.320 -0.010 0.000 0.221 220 A C 2.282 179.810 177.584 -0.093 0.000 1.178 220 A CA 2.563 54.551 52.037 -0.081 0.000 0.642 220 A CB -1.404 17.551 19.000 -0.075 0.000 0.816 220 A HN 0.508 nan 8.150 nan 0.000 0.453 221 T N -0.907 113.563 114.554 -0.141 0.000 2.746 221 T HA -0.115 4.229 4.350 -0.010 0.000 0.267 221 T C 1.603 176.036 174.700 -0.445 0.000 1.039 221 T CA 1.574 63.489 62.100 -0.309 0.000 1.142 221 T CB -0.377 68.218 68.868 -0.456 0.000 0.866 221 T HN 0.677 nan 8.240 nan 0.000 0.444 222 H N -1.148 117.792 119.070 -0.216 0.000 2.553 222 H HA 0.251 4.801 4.556 -0.011 0.000 0.265 222 H C -0.245 174.420 175.328 -1.105 0.000 0.964 222 H CA 0.235 55.923 56.048 -0.600 0.000 1.156 222 H CB 0.241 29.601 29.762 -0.669 0.000 1.411 222 H HN 0.364 nan 8.280 nan 0.000 0.558 223 F N 0.796 120.713 119.950 -0.054 0.000 2.566 223 F HA 0.242 4.763 4.527 -0.010 0.000 0.352 223 F C -1.785 173.813 175.800 -0.336 0.000 1.534 223 F CA -1.969 55.914 58.000 -0.194 0.000 1.097 223 F CB 1.251 40.091 39.000 -0.268 0.000 1.488 223 F HN -0.097 nan 8.300 nan 0.000 0.562 224 P HA -0.270 nan 4.420 nan 0.000 0.216 224 P C 1.035 178.283 177.300 -0.087 0.000 1.157 224 P CA 1.956 64.997 63.100 -0.098 0.000 0.880 224 P CB 0.335 31.999 31.700 -0.061 0.000 0.791 225 K N 0.824 121.191 120.400 -0.055 0.000 2.001 225 K HA -0.184 4.129 4.320 -0.010 0.000 0.214 225 K C 2.135 178.710 176.600 -0.041 0.000 1.050 225 K CA 1.698 57.971 56.287 -0.023 0.000 0.934 225 K CB -1.433 31.072 32.500 0.008 0.000 0.718 225 K HN 0.140 nan 8.250 nan 0.000 0.443 226 E N 0.769 120.917 120.200 -0.088 0.000 2.077 226 E HA -0.115 4.229 4.350 -0.010 0.000 0.193 226 E C 2.086 178.548 176.600 -0.230 0.000 0.989 226 E CA 1.436 57.801 56.400 -0.060 0.000 0.800 226 E CB -0.457 29.195 29.700 -0.079 0.000 0.746 226 E HN 0.413 nan 8.360 nan 0.000 0.452 227 A N 0.950 123.328 122.820 -0.736 0.000 1.883 227 A HA -0.290 4.023 4.320 -0.010 0.000 0.217 227 A C 2.203 179.839 177.584 0.086 0.000 1.186 227 A CA 1.763 53.444 52.037 -0.593 0.000 0.624 227 A CB -0.555 18.083 19.000 -0.603 0.000 0.822 227 A HN 0.226 nan 8.150 nan 0.000 0.444 228 Q N -0.407 119.441 119.800 0.080 0.000 2.084 228 Q HA -0.147 4.187 4.340 -0.010 0.000 0.202 228 Q C 2.236 178.324 176.000 0.146 0.000 0.978 228 Q CA 1.784 57.675 55.803 0.148 0.000 0.844 228 Q CB -0.342 28.441 28.738 0.076 0.000 0.898 228 Q HN 0.577 nan 8.270 nan 0.000 0.426 229 A N 0.518 123.409 122.820 0.117 0.000 1.969 229 A HA -0.111 4.202 4.320 -0.010 0.000 0.218 229 A C 0.492 178.195 177.584 0.199 0.000 1.169 229 A CA 1.345 53.458 52.037 0.126 0.000 0.635 229 A CB -0.060 18.991 19.000 0.085 0.000 0.810 229 A HN 0.475 nan 8.150 nan 0.000 0.445 230 N N -1.102 117.784 118.700 0.310 0.000 2.703 230 N HA 0.201 4.934 4.740 -0.010 0.000 0.283 230 N C -2.336 173.435 175.510 0.436 0.000 1.851 230 N CA -1.038 52.238 53.050 0.377 0.000 0.826 230 N CB 1.400 40.186 38.487 0.499 0.000 1.239 230 N HN 0.168 nan 8.380 nan 0.000 0.495 231 P HA -0.227 nan 4.420 nan 0.000 0.216 231 P C 1.117 178.650 177.300 0.389 0.000 1.150 231 P CA 1.377 64.801 63.100 0.540 0.000 0.843 231 P CB 0.255 32.239 31.700 0.473 0.000 0.787 232 S N 0.623 116.471 115.700 0.246 0.000 2.419 232 S HA -0.183 4.281 4.470 -0.010 0.000 0.235 232 S C 1.989 176.642 174.600 0.089 0.000 1.019 232 S CA 1.660 59.950 58.200 0.150 0.000 0.982 232 S CB -1.540 61.718 63.200 0.097 0.000 0.789 232 S HN 0.334 nan 8.310 nan 0.000 0.490 233 I N -3.828 116.778 120.570 0.061 0.000 3.854 233 I HA 0.461 4.625 4.170 -0.010 0.000 0.312 233 I C 1.400 177.355 176.117 -0.271 0.000 1.273 233 I CA 0.306 61.536 61.300 -0.116 0.000 1.298 233 I CB -0.306 37.579 38.000 -0.192 0.000 1.071 233 I HN 0.053 nan 8.210 nan 0.000 0.428 234 F N 0.018 119.930 119.950 -0.065 0.000 2.714 234 F HA 0.343 4.863 4.527 -0.011 0.000 0.294 234 F C 0.059 175.586 175.800 -0.455 0.000 1.120 234 F CA 0.050 57.882 58.000 -0.280 0.000 1.398 234 F CB 0.114 38.843 39.000 -0.451 0.000 1.120 234 F HN -0.091 nan 8.300 nan 0.000 0.589 235 Y N 0.100 120.528 120.300 0.214 0.000 2.446 235 Y HA 0.331 4.875 4.550 -0.011 0.000 0.345 235 Y C 0.359 176.313 175.900 0.089 0.000 0.984 235 Y CA -2.012 56.174 58.100 0.143 0.000 1.058 235 Y CB 0.533 39.070 38.460 0.128 0.000 1.220 235 Y HN -0.238 nan 8.280 nan 0.000 0.455 236 N N 1.345 120.190 118.700 0.243 0.000 2.288 236 N HA -0.000 4.734 4.740 -0.010 0.000 0.237 236 N C 1.240 176.826 175.510 0.127 0.000 1.311 236 N CA -0.092 53.044 53.050 0.143 0.000 0.909 236 N CB 0.709 39.264 38.487 0.112 0.000 1.167 236 N HN 0.666 nan 8.380 nan 0.000 0.476 237 K N 0.799 121.248 120.400 0.082 0.000 2.063 237 K HA -0.189 4.125 4.320 -0.010 0.000 0.208 237 K C 0.907 177.539 176.600 0.054 0.000 1.048 237 K CA 1.873 58.197 56.287 0.062 0.000 0.928 237 K CB -0.202 32.324 32.500 0.043 0.000 0.713 237 K HN 0.619 nan 8.250 nan 0.000 0.442 238 D N -1.616 118.815 120.400 0.052 0.000 2.371 238 D HA 0.001 4.635 4.640 -0.010 0.000 0.221 238 D C 1.115 177.435 176.300 0.033 0.000 0.986 238 D CA 1.005 55.028 54.000 0.037 0.000 0.899 238 D CB 0.015 40.836 40.800 0.035 0.000 0.902 238 D HN 0.438 nan 8.370 nan 0.000 0.530 239 G N -0.269 108.565 108.800 0.058 0.000 2.179 239 G HA2 -0.241 3.712 3.960 -0.010 0.000 0.220 239 G HA3 -0.241 3.712 3.960 -0.010 0.000 0.220 239 G C 0.301 175.253 174.900 0.087 0.000 0.990 239 G CA 0.233 45.347 45.100 0.023 0.000 0.646 239 G HN 0.785 nan 8.290 nan 0.000 0.517 240 S N 1.143 116.923 115.700 0.134 0.000 2.592 240 S HA 0.669 5.132 4.470 -0.010 0.000 0.271 240 S C -1.963 172.810 174.600 0.287 0.000 1.326 240 S CA -0.971 57.326 58.200 0.163 0.000 1.024 240 S CB 2.160 65.425 63.200 0.108 0.000 0.921 240 S HN 0.372 nan 8.310 nan 0.000 0.527 241 P HA 0.272 nan 4.420 nan 0.000 0.280 241 P C -0.744 176.644 177.300 0.146 0.000 1.244 241 P CA -0.544 62.712 63.100 0.259 0.000 0.784 241 P CB 0.672 32.503 31.700 0.220 0.000 0.913 242 K N 1.099 121.562 120.400 0.106 0.000 2.102 242 K HA 0.314 4.628 4.320 -0.010 0.000 0.244 242 K C 1.092 177.759 176.600 0.111 0.000 1.021 242 K CA -0.318 56.024 56.287 0.091 0.000 0.913 242 K CB 0.305 32.838 32.500 0.055 0.000 1.062 242 K HN 0.500 nan 8.250 nan 0.000 0.485 243 T N -2.151 112.464 114.554 0.101 0.000 2.862 243 T HA 0.196 4.540 4.350 -0.010 0.000 0.276 243 T C 1.569 176.356 174.700 0.144 0.000 0.974 243 T CA -0.850 61.318 62.100 0.112 0.000 0.966 243 T CB 0.454 69.368 68.868 0.077 0.000 1.072 243 T HN 0.264 nan 8.240 nan 0.000 0.538 244 I N 0.234 120.879 120.570 0.125 0.000 2.179 244 I HA -0.118 4.046 4.170 -0.010 0.000 0.242 244 I C 2.744 178.928 176.117 0.111 0.000 1.088 244 I CA 1.499 62.848 61.300 0.082 0.000 1.357 244 I CB -1.658 36.261 38.000 -0.135 0.000 1.051 244 I HN 0.690 nan 8.210 nan 0.000 0.409 245 Q N 1.329 121.167 119.800 0.062 0.000 2.077 245 Q HA -0.227 4.107 4.340 -0.010 0.000 0.206 245 Q C 2.116 178.212 176.000 0.160 0.000 0.989 245 Q CA 1.929 57.788 55.803 0.093 0.000 0.853 245 Q CB -0.158 28.606 28.738 0.043 0.000 0.907 245 Q HN 0.521 nan 8.270 nan 0.000 0.418 246 E N -1.196 119.074 120.200 0.116 0.000 2.051 246 E HA -0.159 4.185 4.350 -0.010 0.000 0.192 246 E C 1.997 178.645 176.600 0.080 0.000 0.991 246 E CA 1.480 57.932 56.400 0.088 0.000 0.799 246 E CB -0.086 29.650 29.700 0.060 0.000 0.748 246 E HN 0.177 nan 8.360 nan 0.000 0.449 247 V N 0.845 120.816 119.914 0.095 0.000 2.332 247 V HA -0.294 3.820 4.120 -0.010 0.000 0.248 247 V C 2.061 178.202 176.094 0.078 0.000 1.055 247 V CA 2.021 64.324 62.300 0.005 0.000 1.038 247 V CB -0.615 31.195 31.823 -0.021 0.000 0.651 247 V HN 0.320 nan 8.190 nan 0.000 0.450 248 Y N 1.593 122.019 120.300 0.209 0.000 2.070 248 Y HA -0.294 4.250 4.550 -0.010 0.000 0.280 248 Y C 2.419 178.369 175.900 0.083 0.000 1.148 248 Y CA 2.340 60.568 58.100 0.213 0.000 1.125 248 Y CB -0.640 37.954 38.460 0.225 0.000 0.975 248 Y HN 0.319 nan 8.280 nan 0.000 0.492 249 N N -0.133 118.659 118.700 0.154 0.000 2.205 249 N HA -0.162 4.572 4.740 -0.010 0.000 0.186 249 N C 0.280 175.746 175.510 -0.074 0.000 1.015 249 N CA 0.152 53.230 53.050 0.047 0.000 0.862 249 N CB -0.096 38.459 38.487 0.113 0.000 0.986 249 N HN 0.129 nan 8.380 nan 0.000 0.429 253 G N 1.034 109.741 108.800 -0.156 0.000 2.402 253 G HA2 -0.193 3.761 3.960 -0.010 0.000 0.216 253 G HA3 -0.193 3.761 3.960 -0.010 0.000 0.216 253 G C 1.458 176.284 174.900 -0.122 0.000 1.162 253 G CA 1.007 46.040 45.100 -0.111 0.000 0.777 253 G HN 0.252 nan 8.290 nan 0.000 0.539 254 K N 0.014 120.323 120.400 -0.152 0.000 2.147 254 K HA 0.009 4.323 4.320 -0.010 0.000 0.205 254 K C 2.498 179.003 176.600 -0.158 0.000 1.049 254 K CA 0.878 57.071 56.287 -0.157 0.000 0.936 254 K CB -0.146 32.225 32.500 -0.214 0.000 0.722 254 K HN 0.229 nan 8.250 nan 0.000 0.446 255 V N 1.276 121.056 119.914 -0.223 0.000 2.379 255 V HA -0.170 3.944 4.120 -0.010 0.000 0.245 255 V C 2.290 178.320 176.094 -0.105 0.000 1.044 255 V CA 1.806 63.963 62.300 -0.238 0.000 1.036 255 V CB -0.554 31.128 31.823 -0.234 0.000 0.664 255 V HN 0.313 nan 8.190 nan 0.000 0.453 256 A N 0.121 122.884 122.820 -0.096 0.000 2.084 256 A HA -0.119 4.194 4.320 -0.010 0.000 0.221 256 A C 2.234 179.767 177.584 -0.085 0.000 1.161 256 A CA 1.929 53.923 52.037 -0.071 0.000 0.653 256 A CB -0.521 18.441 19.000 -0.065 0.000 0.802 256 A HN 0.593 nan 8.150 nan 0.000 0.457 257 A N -1.822 120.929 122.820 -0.114 0.000 2.169 257 A HA 0.135 4.448 4.320 -0.010 0.000 0.212 257 A C 1.323 178.671 177.584 -0.393 0.000 1.153 257 A CA 1.078 52.973 52.037 -0.237 0.000 0.756 257 A CB -0.429 18.393 19.000 -0.297 0.000 0.813 257 A HN 0.636 nan 8.150 nan 0.000 0.471 258 H N -1.057 117.927 119.070 -0.143 0.000 2.674 258 H HA 0.283 4.833 4.556 -0.010 0.000 0.274 258 H C 0.750 176.025 175.328 -0.088 0.000 1.121 258 H CA -0.404 55.566 56.048 -0.131 0.000 1.132 258 H CB 0.315 29.946 29.762 -0.218 0.000 1.606 258 H HN 0.304 nan 8.280 nan 0.000 0.558 259 R N 1.201 121.705 120.500 0.006 0.000 2.668 259 R HA 0.112 4.446 4.340 -0.010 0.000 0.268 259 R C 0.732 177.034 176.300 0.003 0.000 1.232 259 R CA -0.687 55.416 56.100 0.004 0.000 1.166 259 R CB 0.647 30.941 30.300 -0.010 0.000 1.179 259 R HN 0.206 nan 8.270 nan 0.000 0.606 260 K N 0.000 120.402 120.400 0.003 0.000 2.780 260 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 260 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 260 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 260 K HN 0.000 nan 8.250 nan 0.000 0.543