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 3qlj_1_D DATA FIRST_RESID 2 DATA SEQUENCE GVVDGRVVIV TGAGGGIGRA HALAFAAEGA RVVVNDIGVG LDGSPASGGS DATA SEQUENCE AAQSVVDEIT AAGGEAVADG SNVADWDQAA GLIQTAVETF GGLDVLVNNA DATA SEQUENCE GIVRDRMIAN TSEEEFDAVI AVHLKGHFAT MRHAAAYWRG LSKAGKAVDG DATA SEQUENCE RIINTSSGAG LQGSVGQGNY SAAKAGIATL TLVGAAEMGR YGVTVNAIAP DATA SEQUENCE SARTRMTETV FAEXXXXXXX XFDAMAPENV SPLVVWLGSA EARDVTGKVF DATA SEQUENCE EVEGGKIRVA EGWAHGPQID KGARWDPAEL GPVVADLLGK ARPPVPVYGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 2 G C 0.000 174.897 174.900 -0.005 0.000 0.946 2 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 3 V N 0.838 120.747 119.914 -0.008 0.000 2.490 3 V HA -0.107 4.010 4.120 -0.005 0.000 0.250 3 V C 2.083 178.161 176.094 -0.025 0.000 1.061 3 V CA 2.340 64.633 62.300 -0.011 0.000 1.064 3 V CB 0.007 31.826 31.823 -0.006 0.000 0.670 3 V HN 1.216 nan 8.190 nan 0.000 0.461 4 V N -2.419 117.490 119.914 -0.008 0.000 2.854 4 V HA 0.413 4.530 4.120 -0.005 0.000 0.366 4 V C -0.066 176.039 176.094 0.019 0.000 1.322 4 V CA -0.839 61.474 62.300 0.021 0.000 1.243 4 V CB 0.141 32.035 31.823 0.118 0.000 1.337 4 V HN 0.333 nan 8.190 nan 0.000 0.585 5 D N 1.863 122.264 120.400 0.000 0.000 2.487 5 D HA 0.426 5.062 4.640 -0.005 0.000 0.243 5 D C 1.550 177.843 176.300 -0.012 0.000 1.154 5 D CA 2.351 56.347 54.000 -0.006 0.000 0.876 5 D CB 0.789 41.585 40.800 -0.007 0.000 1.161 5 D HN 0.723 nan 8.370 nan 0.000 0.478 6 G N 3.372 112.157 108.800 -0.025 0.000 2.234 6 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.260 6 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.260 6 G C 0.590 175.466 174.900 -0.041 0.000 0.987 6 G CA 0.252 45.332 45.100 -0.033 0.000 0.625 6 G HN 0.622 nan 8.290 nan 0.000 0.532 7 R N -0.134 120.349 120.500 -0.028 0.000 2.594 7 R HA 0.488 4.825 4.340 -0.005 0.000 0.272 7 R C 0.156 176.412 176.300 -0.074 0.000 1.074 7 R CA -0.174 55.914 56.100 -0.020 0.000 1.105 7 R CB 1.193 31.500 30.300 0.013 0.000 1.008 7 R HN 0.096 nan 8.270 nan 0.000 0.472 8 V N 3.791 123.675 119.914 -0.051 0.000 2.394 8 V HA 0.306 4.423 4.120 -0.005 0.000 0.282 8 V C -0.246 175.795 176.094 -0.089 0.000 1.031 8 V CA -0.559 61.679 62.300 -0.103 0.000 0.881 8 V CB 1.592 33.418 31.823 0.005 0.000 0.982 8 V HN 0.420 nan 8.190 nan 0.000 0.451 9 V N 6.346 126.153 119.914 -0.178 0.000 2.588 9 V HA 0.520 4.636 4.120 -0.005 0.000 0.304 9 V C -0.263 175.704 176.094 -0.212 0.000 1.042 9 V CA -0.526 61.603 62.300 -0.286 0.000 0.877 9 V CB 2.056 33.496 31.823 -0.639 0.000 0.996 9 V HN 0.680 nan 8.190 nan 0.000 0.425 10 I N 4.415 124.876 120.570 -0.181 0.000 2.331 10 I HA 0.462 4.629 4.170 -0.005 0.000 0.292 10 I C -0.560 175.463 176.117 -0.157 0.000 0.998 10 I CA -0.611 60.610 61.300 -0.132 0.000 1.267 10 I CB 1.808 39.739 38.000 -0.115 0.000 1.386 10 I HN 0.300 nan 8.210 nan 0.000 0.476 11 V N 4.726 124.578 119.914 -0.102 0.000 2.409 11 V HA 0.330 4.447 4.120 -0.005 0.000 0.291 11 V C 0.342 176.424 176.094 -0.021 0.000 1.020 11 V CA -0.691 61.582 62.300 -0.046 0.000 0.848 11 V CB 1.655 33.495 31.823 0.030 0.000 0.990 11 V HN 0.839 nan 8.190 nan 0.000 0.430 12 T N 0.772 115.311 114.554 -0.024 0.000 2.909 12 T HA 0.550 4.897 4.350 -0.005 0.000 0.289 12 T C 0.985 175.685 174.700 0.001 0.000 1.005 12 T CA 0.325 62.409 62.100 -0.027 0.000 1.084 12 T CB 1.353 70.186 68.868 -0.057 0.000 0.975 12 T HN 1.957 nan 8.240 nan 0.000 0.509 13 G N 1.139 109.934 108.800 -0.008 0.000 2.323 13 G HA2 -0.021 3.936 3.960 -0.005 0.000 0.292 13 G HA3 -0.021 3.936 3.960 -0.005 0.000 0.292 13 G C 0.603 175.506 174.900 0.005 0.000 1.040 13 G CA -0.013 45.086 45.100 -0.003 0.000 0.942 13 G HN 1.572 nan 8.290 nan 0.000 0.506 14 A N -0.551 122.273 122.820 0.007 0.000 2.379 14 A HA 0.627 4.943 4.320 -0.005 0.000 0.236 14 A C 2.193 179.781 177.584 0.006 0.000 1.272 14 A CA 1.430 53.477 52.037 0.017 0.000 0.886 14 A CB 0.036 19.054 19.000 0.031 0.000 0.962 14 A HN 1.418 nan 8.150 nan 0.000 0.504 15 G N -0.629 108.169 108.800 -0.004 0.000 2.572 15 G HA2 0.399 4.356 3.960 -0.005 0.000 0.216 15 G HA3 0.399 4.356 3.960 -0.005 0.000 0.216 15 G C 0.668 175.559 174.900 -0.016 0.000 1.133 15 G CA 0.829 45.923 45.100 -0.009 0.000 0.791 15 G HN 0.949 nan 8.290 nan 0.000 0.538 16 G N -2.977 105.812 108.800 -0.018 0.000 2.600 16 G HA2 0.598 4.555 3.960 -0.005 0.000 0.293 16 G HA3 0.598 4.555 3.960 -0.005 0.000 0.293 16 G C 0.348 175.230 174.900 -0.032 0.000 1.408 16 G CA 0.250 45.336 45.100 -0.025 0.000 0.782 16 G HN 1.262 nan 8.290 nan 0.000 0.482 17 G N -0.643 108.136 108.800 -0.035 0.000 2.566 17 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.280 17 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.280 17 G C 1.293 176.144 174.900 -0.082 0.000 1.225 17 G CA 0.622 45.696 45.100 -0.044 0.000 0.966 17 G HN 1.207 nan 8.290 nan 0.000 0.560 18 I N 1.848 122.349 120.570 -0.114 0.000 2.315 18 I HA -0.053 4.114 4.170 -0.005 0.000 0.248 18 I C 3.051 178.905 176.117 -0.438 0.000 1.117 18 I CA 1.768 62.914 61.300 -0.256 0.000 1.404 18 I CB -0.720 37.153 38.000 -0.211 0.000 1.071 18 I HN 0.642 nan 8.210 nan 0.000 0.419 19 G N 0.728 109.398 108.800 -0.218 0.000 2.418 19 G HA2 -0.278 3.678 3.960 -0.005 0.000 0.217 19 G HA3 -0.278 3.678 3.960 -0.005 0.000 0.217 19 G C 1.769 176.651 174.900 -0.031 0.000 1.158 19 G CA 0.683 45.726 45.100 -0.095 0.000 0.771 19 G HN 0.302 nan 8.290 nan 0.000 0.545 20 R N 0.611 121.087 120.500 -0.039 0.000 2.081 20 R HA 0.040 4.376 4.340 -0.005 0.000 0.235 20 R C 2.821 179.132 176.300 0.018 0.000 1.131 20 R CA 1.547 57.647 56.100 -0.000 0.000 0.960 20 R CB -0.463 29.830 30.300 -0.011 0.000 0.856 20 R HN 0.252 nan 8.270 nan 0.000 0.436 21 A N 0.865 123.666 122.820 -0.033 0.000 1.908 21 A HA -0.213 4.103 4.320 -0.005 0.000 0.218 21 A C 1.861 179.519 177.584 0.123 0.000 1.181 21 A CA 1.728 53.768 52.037 0.006 0.000 0.627 21 A CB -0.851 18.122 19.000 -0.045 0.000 0.818 21 A HN 0.475 nan 8.150 nan 0.000 0.445 22 H N -0.134 119.004 119.070 0.114 0.000 2.290 22 H HA -0.042 4.510 4.556 -0.006 0.000 0.298 22 H C 2.584 178.089 175.328 0.294 0.000 1.087 22 H CA 1.358 57.532 56.048 0.211 0.000 1.291 22 H CB -0.992 28.917 29.762 0.244 0.000 1.369 22 H HN 0.502 nan 8.280 nan 0.000 0.492 23 A N 1.145 124.156 122.820 0.319 0.000 1.883 23 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 23 A C 2.744 180.442 177.584 0.190 0.000 1.186 23 A CA 1.552 53.721 52.037 0.220 0.000 0.624 23 A CB -0.980 18.091 19.000 0.117 0.000 0.822 23 A HN 0.314 nan 8.150 nan 0.000 0.444 24 L N -0.922 120.383 121.223 0.137 0.000 2.046 24 L HA -0.199 4.137 4.340 -0.005 0.000 0.208 24 L C 3.101 180.028 176.870 0.094 0.000 1.077 24 L CA 1.138 56.035 54.840 0.094 0.000 0.747 24 L CB -0.674 41.422 42.059 0.062 0.000 0.896 24 L HN 0.446 nan 8.230 nan 0.000 0.432 25 A N -0.219 122.661 122.820 0.101 0.000 1.933 25 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 25 A C 2.074 179.640 177.584 -0.029 0.000 1.175 25 A CA 1.387 53.435 52.037 0.017 0.000 0.628 25 A CB -0.756 18.231 19.000 -0.022 0.000 0.814 25 A HN 0.287 nan 8.150 nan 0.000 0.444 26 F N 0.094 120.061 119.950 0.027 0.000 2.146 26 F HA -0.085 4.438 4.527 -0.006 0.000 0.298 26 F C 2.802 178.592 175.800 -0.017 0.000 1.096 26 F CA 1.154 59.153 58.000 -0.002 0.000 1.275 26 F CB -0.286 38.709 39.000 -0.010 0.000 1.008 26 F HN 0.264 nan 8.300 nan 0.000 0.480 27 A N -0.036 122.888 122.820 0.173 0.000 1.902 27 A HA -0.121 4.196 4.320 -0.005 0.000 0.217 27 A C 2.342 179.953 177.584 0.044 0.000 1.181 27 A CA 1.683 53.767 52.037 0.078 0.000 0.623 27 A CB -1.310 17.726 19.000 0.060 0.000 0.818 27 A HN 0.316 nan 8.150 nan 0.000 0.443 28 A N -0.706 122.136 122.820 0.037 0.000 2.019 28 A HA -0.093 4.224 4.320 -0.005 0.000 0.219 28 A C 1.599 179.184 177.584 0.002 0.000 1.164 28 A CA 1.481 53.527 52.037 0.014 0.000 0.644 28 A CB -0.223 18.782 19.000 0.008 0.000 0.805 28 A HN 0.426 nan 8.150 nan 0.000 0.449 29 E N -1.217 118.981 120.200 -0.003 0.000 2.419 29 E HA 0.267 4.614 4.350 -0.005 0.000 0.190 29 E C 0.974 177.578 176.600 0.007 0.000 1.040 29 E CA 0.526 56.919 56.400 -0.012 0.000 0.900 29 E CB -0.085 29.585 29.700 -0.050 0.000 1.054 29 E HN 0.747 nan 8.360 nan 0.000 0.462 30 G N 1.060 109.868 108.800 0.014 0.000 2.157 30 G HA2 -0.276 3.681 3.960 -0.005 0.000 0.239 30 G HA3 -0.276 3.681 3.960 -0.005 0.000 0.239 30 G C 0.518 175.413 174.900 -0.008 0.000 0.982 30 G CA 0.076 45.177 45.100 0.001 0.000 0.650 30 G HN 0.486 nan 8.290 nan 0.000 0.527 31 A N -0.018 122.818 122.820 0.026 0.000 2.351 31 A HA 0.755 5.072 4.320 -0.005 0.000 0.257 31 A C 0.703 178.213 177.584 -0.123 0.000 1.087 31 A CA -0.042 51.991 52.037 -0.007 0.000 0.798 31 A CB 0.357 19.430 19.000 0.123 0.000 1.033 31 A HN 0.490 nan 8.150 nan 0.000 0.488 32 R N 0.640 120.963 120.500 -0.295 0.000 2.254 32 R HA 0.481 4.818 4.340 -0.005 0.000 0.318 32 R C -1.226 174.743 176.300 -0.552 0.000 1.031 32 R CA -0.317 55.417 56.100 -0.611 0.000 0.905 32 R CB 1.301 30.882 30.300 -1.198 0.000 1.050 32 R HN 0.437 nan 8.270 nan 0.000 0.456 33 V N 4.172 123.899 119.914 -0.311 0.000 2.448 33 V HA 0.235 4.352 4.120 -0.005 0.000 0.295 33 V C -0.082 176.077 176.094 0.108 0.000 1.025 33 V CA -0.920 61.327 62.300 -0.087 0.000 0.859 33 V CB 1.992 33.802 31.823 -0.021 0.000 0.988 33 V HN 0.461 nan 8.190 nan 0.000 0.431 34 V N 5.765 125.745 119.914 0.109 0.000 2.372 34 V HA 0.194 4.311 4.120 -0.005 0.000 0.261 34 V C 0.205 176.316 176.094 0.028 0.000 1.055 34 V CA -0.364 62.000 62.300 0.107 0.000 0.930 34 V CB 1.340 33.203 31.823 0.067 0.000 1.031 34 V HN 0.633 nan 8.190 nan 0.000 0.479 35 V N 6.273 126.208 119.914 0.035 0.000 2.356 35 V HA 0.187 4.304 4.120 -0.005 0.000 0.258 35 V C 0.634 176.728 176.094 -0.000 0.000 1.065 35 V CA -0.257 62.054 62.300 0.018 0.000 0.935 35 V CB 0.482 32.321 31.823 0.026 0.000 1.061 35 V HN 0.910 nan 8.190 nan 0.000 0.484 36 N N 4.674 123.367 118.700 -0.012 0.000 2.426 36 N HA 0.264 5.001 4.740 -0.005 0.000 0.275 36 N C -1.345 174.155 175.510 -0.017 0.000 1.019 36 N CA -0.193 52.843 53.050 -0.023 0.000 0.941 36 N CB 1.597 40.061 38.487 -0.039 0.000 1.123 36 N HN 0.737 nan 8.380 nan 0.000 0.486 37 D N 3.424 123.813 120.400 -0.019 0.000 2.769 37 D HA 0.112 4.749 4.640 -0.005 0.000 0.219 37 D C 1.030 177.320 176.300 -0.018 0.000 1.245 37 D CA -0.430 53.561 54.000 -0.016 0.000 0.801 37 D CB 1.578 42.370 40.800 -0.012 0.000 1.598 37 D HN 0.595 nan 8.370 nan 0.000 0.485 38 I N -0.154 120.406 120.570 -0.016 0.000 3.428 38 I HA 0.301 4.468 4.170 -0.005 0.000 0.286 38 I C 1.124 177.233 176.117 -0.013 0.000 1.287 38 I CA -0.123 61.168 61.300 -0.015 0.000 1.396 38 I CB -0.140 37.853 38.000 -0.012 0.000 1.062 38 I HN 0.228 nan 8.210 nan 0.000 0.471 39 G N 2.797 111.589 108.800 -0.014 0.000 2.265 39 G HA2 0.320 4.277 3.960 -0.005 0.000 0.240 39 G HA3 0.320 4.277 3.960 -0.005 0.000 0.240 39 G C 0.204 175.096 174.900 -0.014 0.000 1.270 39 G CA 0.126 45.218 45.100 -0.014 0.000 0.901 39 G HN 0.351 nan 8.290 nan 0.000 0.507 40 V N 1.864 121.770 119.914 -0.013 0.000 2.953 40 V HA 0.847 4.964 4.120 -0.005 0.000 0.304 40 V C 1.013 177.099 176.094 -0.014 0.000 1.073 40 V CA -0.167 62.125 62.300 -0.013 0.000 1.064 40 V CB 1.004 32.821 31.823 -0.010 0.000 1.047 40 V HN 0.874 nan 8.190 nan 0.000 0.478 41 G N 0.634 109.426 108.800 -0.014 0.000 2.509 41 G HA2 0.535 4.492 3.960 -0.005 0.000 0.269 41 G HA3 0.535 4.492 3.960 -0.005 0.000 0.269 41 G C 1.008 175.901 174.900 -0.012 0.000 1.416 41 G CA -0.313 44.779 45.100 -0.014 0.000 1.052 41 G HN 1.592 nan 8.290 nan 0.000 0.542 42 L N -0.320 120.896 121.223 -0.012 0.000 2.046 42 L HA 0.010 4.347 4.340 -0.005 0.000 0.208 42 L C 2.373 179.238 176.870 -0.009 0.000 1.077 42 L CA 3.108 57.942 54.840 -0.010 0.000 0.747 42 L CB -1.729 40.325 42.059 -0.009 0.000 0.896 42 L HN 0.741 nan 8.230 nan 0.000 0.432 43 D N -1.399 118.995 120.400 -0.009 0.000 2.378 43 D HA 0.229 4.866 4.640 -0.005 0.000 0.227 43 D C 1.426 177.721 176.300 -0.008 0.000 1.012 43 D CA 0.839 54.834 54.000 -0.009 0.000 0.905 43 D CB -0.490 40.304 40.800 -0.010 0.000 0.895 43 D HN 1.134 nan 8.370 nan 0.000 0.532 44 G N -1.123 107.672 108.800 -0.009 0.000 2.159 44 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.256 44 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.256 44 G C 0.221 175.116 174.900 -0.009 0.000 0.977 44 G CA 0.297 45.393 45.100 -0.008 0.000 0.652 44 G HN 0.465 nan 8.290 nan 0.000 0.531 45 S N 1.196 116.890 115.700 -0.011 0.000 2.549 45 S HA 0.663 5.130 4.470 -0.005 0.000 0.297 45 S C -2.490 172.102 174.600 -0.014 0.000 1.115 45 S CA -1.160 57.032 58.200 -0.012 0.000 1.059 45 S CB 2.200 65.392 63.200 -0.014 0.000 1.046 45 S HN 0.126 nan 8.310 nan 0.000 0.506 46 P HA 0.240 nan 4.420 nan 0.000 0.267 46 P C 0.047 177.336 177.300 -0.019 0.000 1.209 46 P CA 0.558 63.649 63.100 -0.016 0.000 0.763 46 P CB 0.426 32.117 31.700 -0.016 0.000 0.816 47 A N 1.818 124.627 122.820 -0.018 0.000 2.952 47 A HA -0.183 4.134 4.320 -0.005 0.000 0.252 47 A C 0.939 178.512 177.584 -0.018 0.000 1.323 47 A CA 1.289 53.315 52.037 -0.019 0.000 0.957 47 A CB -2.711 16.276 19.000 -0.022 0.000 1.130 47 A HN 0.606 nan 8.150 nan 0.000 0.799 48 S N -0.481 115.209 115.700 -0.018 0.000 2.646 48 S HA 0.639 5.106 4.470 -0.005 0.000 0.273 48 S C 1.000 175.592 174.600 -0.015 0.000 1.168 48 S CA -0.063 58.127 58.200 -0.017 0.000 1.013 48 S CB 0.270 63.460 63.200 -0.016 0.000 1.098 48 S HN 2.011 nan 8.310 nan 0.000 0.544 49 G N -1.110 107.682 108.800 -0.014 0.000 2.353 49 G HA2 0.423 4.379 3.960 -0.005 0.000 0.239 49 G HA3 0.423 4.379 3.960 -0.005 0.000 0.239 49 G C 1.103 175.995 174.900 -0.013 0.000 1.295 49 G CA -0.104 44.988 45.100 -0.012 0.000 0.884 49 G HN 2.024 nan 8.290 nan 0.000 0.537 50 G N 0.619 109.411 108.800 -0.013 0.000 2.176 50 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.253 50 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.253 50 G C 0.861 175.749 174.900 -0.019 0.000 0.979 50 G CA 1.062 46.152 45.100 -0.016 0.000 0.641 50 G HN 1.960 nan 8.290 nan 0.000 0.530 51 S N -0.082 115.608 115.700 -0.017 0.000 2.645 51 S HA 0.774 5.240 4.470 -0.005 0.000 0.266 51 S C 1.792 176.380 174.600 -0.020 0.000 1.258 51 S CA 0.447 58.636 58.200 -0.019 0.000 0.990 51 S CB 1.720 64.911 63.200 -0.016 0.000 0.967 51 S HN 1.672 nan 8.310 nan 0.000 0.556 52 A N 1.694 124.501 122.820 -0.022 0.000 1.883 52 A HA 0.071 4.387 4.320 -0.005 0.000 0.217 52 A C 2.420 179.995 177.584 -0.015 0.000 1.186 52 A CA 2.094 54.118 52.037 -0.023 0.000 0.624 52 A CB -1.785 17.201 19.000 -0.023 0.000 0.822 52 A HN 1.375 nan 8.150 nan 0.000 0.444 53 A N -1.200 121.613 122.820 -0.012 0.000 1.858 53 A HA -0.222 4.094 4.320 -0.005 0.000 0.216 53 A C 2.171 179.754 177.584 -0.002 0.000 1.190 53 A CA 2.229 54.263 52.037 -0.006 0.000 0.617 53 A CB -0.614 18.381 19.000 -0.008 0.000 0.827 53 A HN 0.519 nan 8.150 nan 0.000 0.443 54 Q N 0.074 119.870 119.800 -0.006 0.000 2.124 54 Q HA -0.134 4.202 4.340 -0.005 0.000 0.202 54 Q C 2.276 178.275 176.000 -0.002 0.000 0.977 54 Q CA 2.082 57.883 55.803 -0.004 0.000 0.850 54 Q CB -0.602 28.131 28.738 -0.008 0.000 0.901 54 Q HN 0.589 nan 8.270 nan 0.000 0.429 55 S N -1.453 114.242 115.700 -0.008 0.000 2.370 55 S HA -0.118 4.349 4.470 -0.005 0.000 0.226 55 S C 1.806 176.404 174.600 -0.003 0.000 1.033 55 S CA 1.365 59.558 58.200 -0.011 0.000 1.011 55 S CB -0.308 62.878 63.200 -0.022 0.000 0.852 55 S HN 0.297 nan 8.310 nan 0.000 0.457 56 V N 1.287 121.201 119.914 0.001 0.000 2.358 56 V HA -0.089 4.027 4.120 -0.005 0.000 0.246 56 V C 2.478 178.585 176.094 0.020 0.000 1.047 56 V CA 1.590 63.897 62.300 0.011 0.000 1.035 56 V CB -0.688 31.144 31.823 0.014 0.000 0.658 56 V HN 0.411 nan 8.190 nan 0.000 0.452 57 V N 0.352 120.279 119.914 0.021 0.000 2.332 57 V HA -0.298 3.819 4.120 -0.005 0.000 0.248 57 V C 2.306 178.416 176.094 0.027 0.000 1.055 57 V CA 2.332 64.651 62.300 0.031 0.000 1.038 57 V CB -0.707 31.134 31.823 0.030 0.000 0.651 57 V HN 0.552 nan 8.190 nan 0.000 0.450 58 D N -0.336 120.074 120.400 0.017 0.000 2.117 58 D HA -0.152 4.484 4.640 -0.005 0.000 0.197 58 D C 2.256 178.565 176.300 0.015 0.000 0.987 58 D CA 1.243 55.251 54.000 0.014 0.000 0.829 58 D CB -0.191 40.613 40.800 0.006 0.000 0.961 58 D HN 0.561 nan 8.370 nan 0.000 0.460 59 E N 0.148 120.357 120.200 0.014 0.000 2.058 59 E HA -0.156 4.191 4.350 -0.005 0.000 0.194 59 E C 2.372 178.985 176.600 0.021 0.000 0.997 59 E CA 0.589 56.998 56.400 0.016 0.000 0.801 59 E CB -0.096 29.613 29.700 0.015 0.000 0.746 59 E HN 0.308 nan 8.360 nan 0.000 0.450 60 I N 1.014 121.601 120.570 0.027 0.000 2.099 60 I HA -0.304 3.862 4.170 -0.005 0.000 0.239 60 I C 2.535 178.669 176.117 0.028 0.000 1.066 60 I CA 1.441 62.759 61.300 0.031 0.000 1.324 60 I CB -0.528 37.496 38.000 0.039 0.000 1.037 60 I HN 0.128 nan 8.210 nan 0.000 0.401 61 T N 0.860 115.432 114.554 0.030 0.000 2.665 61 T HA -0.255 4.092 4.350 -0.005 0.000 0.268 61 T C 2.033 176.746 174.700 0.021 0.000 1.035 61 T CA 1.638 63.755 62.100 0.028 0.000 1.151 61 T CB -0.522 68.364 68.868 0.029 0.000 0.862 61 T HN 0.511 nan 8.240 nan 0.000 0.438 62 A N 1.511 124.343 122.820 0.018 0.000 1.948 62 A HA 0.079 4.396 4.320 -0.005 0.000 0.220 62 A C 2.472 180.065 177.584 0.015 0.000 1.177 62 A CA 1.847 53.893 52.037 0.015 0.000 0.636 62 A CB -0.979 18.029 19.000 0.013 0.000 0.815 62 A HN 0.553 nan 8.150 nan 0.000 0.449 63 A N -1.936 120.895 122.820 0.017 0.000 2.235 63 A HA 0.400 4.717 4.320 -0.005 0.000 0.208 63 A C 1.780 179.373 177.584 0.015 0.000 1.172 63 A CA 1.212 53.259 52.037 0.016 0.000 0.786 63 A CB -1.058 17.953 19.000 0.017 0.000 0.804 63 A HN 1.969 nan 8.150 nan 0.000 0.479 64 G N -2.169 106.641 108.800 0.016 0.000 2.157 64 G HA2 -0.053 3.904 3.960 -0.005 0.000 0.248 64 G HA3 -0.053 3.904 3.960 -0.005 0.000 0.248 64 G C 0.719 175.628 174.900 0.015 0.000 0.979 64 G CA 0.347 45.456 45.100 0.015 0.000 0.650 64 G HN 1.336 nan 8.290 nan 0.000 0.529 65 G N -0.835 107.974 108.800 0.016 0.000 2.543 65 G HA2 0.601 4.557 3.960 -0.005 0.000 0.290 65 G HA3 0.601 4.557 3.960 -0.005 0.000 0.290 65 G C -0.343 174.568 174.900 0.019 0.000 1.310 65 G CA -0.340 44.766 45.100 0.011 0.000 1.025 65 G HN 0.373 nan 8.290 nan 0.000 0.502 66 E N -0.992 119.210 120.200 0.003 0.000 2.199 66 E HA 0.588 4.935 4.350 -0.005 0.000 0.269 66 E C -0.489 176.145 176.600 0.056 0.000 0.899 66 E CA -0.581 55.847 56.400 0.046 0.000 0.772 66 E CB 2.083 31.808 29.700 0.041 0.000 1.155 66 E HN 0.673 nan 8.360 nan 0.000 0.408 67 A N 1.932 124.860 122.820 0.180 0.000 2.605 67 A HA 0.632 4.949 4.320 -0.005 0.000 0.294 67 A C -1.766 175.961 177.584 0.239 0.000 1.062 67 A CA -0.582 51.586 52.037 0.217 0.000 0.682 67 A CB 1.910 20.971 19.000 0.100 0.000 1.278 67 A HN 0.368 nan 8.150 nan 0.000 0.410 68 V N 0.622 120.666 119.914 0.217 0.000 2.789 68 V HA 0.818 4.934 4.120 -0.005 0.000 0.311 68 V C 0.237 176.355 176.094 0.040 0.000 1.073 68 V CA 0.068 62.411 62.300 0.072 0.000 0.921 68 V CB 1.762 33.552 31.823 -0.055 0.000 1.009 68 V HN 2.120 nan 8.190 nan 0.000 0.426 69 A N 4.282 127.105 122.820 0.005 0.000 2.340 69 A HA 0.703 5.019 4.320 -0.005 0.000 0.268 69 A C -0.395 177.173 177.584 -0.027 0.000 1.100 69 A CA -0.188 51.845 52.037 -0.006 0.000 0.803 69 A CB 0.593 19.588 19.000 -0.009 0.000 1.043 69 A HN 0.935 nan 8.150 nan 0.000 0.488 70 D N 0.968 121.352 120.400 -0.028 0.000 2.990 70 D HA 0.383 5.020 4.640 -0.005 0.000 0.227 70 D C 0.191 176.469 176.300 -0.037 0.000 1.249 70 D CA 0.051 54.025 54.000 -0.043 0.000 0.891 70 D CB 1.856 42.623 40.800 -0.054 0.000 1.647 70 D HN 0.546 nan 8.370 nan 0.000 0.530 71 G N 1.644 110.421 108.800 -0.038 0.000 3.434 71 G HA2 0.096 4.053 3.960 -0.005 0.000 0.258 71 G HA3 0.096 4.053 3.960 -0.005 0.000 0.258 71 G C 0.320 175.201 174.900 -0.032 0.000 1.128 71 G CA -0.151 44.931 45.100 -0.031 0.000 0.792 71 G HN 0.351 nan 8.290 nan 0.000 0.539 72 S N 1.009 116.684 115.700 -0.041 0.000 2.546 72 S HA 0.021 4.487 4.470 -0.005 0.000 0.290 72 S C 0.335 174.918 174.600 -0.028 0.000 1.290 72 S CA -0.240 57.936 58.200 -0.040 0.000 1.069 72 S CB 0.838 64.002 63.200 -0.059 0.000 0.846 72 S HN 0.412 nan 8.310 nan 0.000 0.495 73 N N 2.660 121.351 118.700 -0.015 0.000 2.415 73 N HA 0.080 4.816 4.740 -0.005 0.000 0.246 73 N C 1.012 176.526 175.510 0.006 0.000 1.078 73 N CA -0.594 52.455 53.050 -0.002 0.000 0.942 73 N CB 0.795 39.287 38.487 0.009 0.000 1.140 73 N HN 0.415 nan 8.380 nan 0.000 0.501 74 V N 2.292 122.206 119.914 -0.001 0.000 2.720 74 V HA -0.095 4.022 4.120 -0.005 0.000 0.256 74 V C 1.893 178.020 176.094 0.056 0.000 1.082 74 V CA 1.777 64.081 62.300 0.006 0.000 1.101 74 V CB -1.276 30.539 31.823 -0.014 0.000 0.693 74 V HN 0.560 nan 8.190 nan 0.000 0.479 75 A N 0.227 123.087 122.820 0.067 0.000 2.067 75 A HA -0.093 4.224 4.320 -0.005 0.000 0.219 75 A C 1.422 179.095 177.584 0.147 0.000 1.158 75 A CA 1.178 53.279 52.037 0.106 0.000 0.661 75 A CB -0.485 18.558 19.000 0.072 0.000 0.801 75 A HN 0.638 nan 8.150 nan 0.000 0.452 76 D N -0.987 119.485 120.400 0.120 0.000 2.316 76 D HA -0.007 4.629 4.640 -0.005 0.000 0.245 76 D C 0.619 177.047 176.300 0.213 0.000 1.171 76 D CA -0.646 53.443 54.000 0.149 0.000 0.856 76 D CB 0.212 41.063 40.800 0.085 0.000 1.090 76 D HN 0.486 nan 8.370 nan 0.000 0.476 77 W N 4.164 125.507 121.300 0.072 0.000 2.342 77 W HA -0.180 4.477 4.660 -0.006 0.000 0.297 77 W C 0.688 177.272 176.519 0.108 0.000 1.213 77 W CA 0.874 58.302 57.345 0.140 0.000 1.251 77 W CB 0.335 29.882 29.460 0.145 0.000 1.136 77 W HN 0.505 nan 8.180 nan 0.000 0.526 78 D N -0.359 120.197 120.400 0.260 0.000 2.149 78 D HA -0.166 4.470 4.640 -0.005 0.000 0.201 78 D C 2.105 178.374 176.300 -0.052 0.000 0.972 78 D CA 1.302 55.344 54.000 0.070 0.000 0.835 78 D CB -0.566 40.282 40.800 0.079 0.000 0.966 78 D HN 0.364 nan 8.370 nan 0.000 0.476 79 Q N 0.318 120.112 119.800 -0.011 0.000 2.167 79 Q HA -0.008 4.328 4.340 -0.005 0.000 0.202 79 Q C 2.179 178.122 176.000 -0.094 0.000 0.970 79 Q CA 1.071 56.845 55.803 -0.049 0.000 0.855 79 Q CB -0.019 28.709 28.738 -0.017 0.000 0.911 79 Q HN 0.192 nan 8.270 nan 0.000 0.438 80 A N 1.266 124.035 122.820 -0.084 0.000 1.877 80 A HA -0.173 4.144 4.320 -0.005 0.000 0.216 80 A C 2.312 179.752 177.584 -0.240 0.000 1.186 80 A CA 1.675 53.641 52.037 -0.118 0.000 0.620 80 A CB -0.824 18.134 19.000 -0.069 0.000 0.822 80 A HN 0.403 nan 8.150 nan 0.000 0.443 81 A N -0.503 122.010 122.820 -0.511 0.000 1.902 81 A HA 0.092 4.409 4.320 -0.005 0.000 0.217 81 A C 2.428 179.784 177.584 -0.381 0.000 1.181 81 A CA 1.983 53.564 52.037 -0.759 0.000 0.623 81 A CB -1.439 16.909 19.000 -1.087 0.000 0.818 81 A HN 0.791 nan 8.150 nan 0.000 0.443 82 G N -0.178 108.461 108.800 -0.268 0.000 2.442 82 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.219 82 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.219 82 G C 1.472 176.262 174.900 -0.183 0.000 1.141 82 G CA 1.263 46.250 45.100 -0.189 0.000 0.763 82 G HN 0.551 nan 8.290 nan 0.000 0.554 83 L N 0.698 121.814 121.223 -0.178 0.000 2.056 83 L HA 0.017 4.353 4.340 -0.005 0.000 0.207 83 L C 2.491 179.241 176.870 -0.200 0.000 1.078 83 L CA 1.276 56.020 54.840 -0.160 0.000 0.749 83 L CB -0.376 41.603 42.059 -0.133 0.000 0.901 83 L HN 0.083 nan 8.230 nan 0.000 0.433 84 I N -0.258 120.163 120.570 -0.249 0.000 2.163 84 I HA -0.258 3.909 4.170 -0.005 0.000 0.243 84 I C 2.561 178.461 176.117 -0.362 0.000 1.085 84 I CA 1.166 62.265 61.300 -0.335 0.000 1.347 84 I CB -1.675 36.099 38.000 -0.376 0.000 1.044 84 I HN 0.408 nan 8.210 nan 0.000 0.408 85 Q N 0.261 119.880 119.800 -0.303 0.000 2.135 85 Q HA -0.166 4.171 4.340 -0.005 0.000 0.204 85 Q C 2.269 178.134 176.000 -0.226 0.000 0.981 85 Q CA 1.949 57.594 55.803 -0.264 0.000 0.856 85 Q CB -0.875 27.742 28.738 -0.201 0.000 0.902 85 Q HN 0.496 nan 8.270 nan 0.000 0.425 86 T N 1.401 115.836 114.554 -0.199 0.000 2.665 86 T HA -0.183 4.164 4.350 -0.005 0.000 0.268 86 T C 1.844 176.429 174.700 -0.191 0.000 1.035 86 T CA 1.710 63.702 62.100 -0.180 0.000 1.151 86 T CB -0.290 68.489 68.868 -0.149 0.000 0.862 86 T HN 0.458 nan 8.240 nan 0.000 0.438 87 A N 0.822 123.543 122.820 -0.165 0.000 1.877 87 A HA -0.055 4.261 4.320 -0.005 0.000 0.216 87 A C 2.607 180.128 177.584 -0.106 0.000 1.186 87 A CA 1.524 53.513 52.037 -0.080 0.000 0.620 87 A CB -1.013 17.932 19.000 -0.091 0.000 0.822 87 A HN 0.361 nan 8.150 nan 0.000 0.443 88 V N 0.043 119.820 119.914 -0.228 0.000 2.295 88 V HA -0.190 3.927 4.120 -0.005 0.000 0.246 88 V C 3.082 179.103 176.094 -0.121 0.000 1.049 88 V CA 2.656 64.829 62.300 -0.210 0.000 1.024 88 V CB -1.308 30.282 31.823 -0.390 0.000 0.648 88 V HN 0.786 nan 8.190 nan 0.000 0.447 89 E N -0.555 119.552 120.200 -0.155 0.000 2.158 89 E HA -0.189 4.158 4.350 -0.005 0.000 0.191 89 E C 2.131 178.623 176.600 -0.181 0.000 0.982 89 E CA 1.619 57.936 56.400 -0.137 0.000 0.823 89 E CB -0.899 28.718 29.700 -0.137 0.000 0.766 89 E HN 0.677 nan 8.360 nan 0.000 0.468 90 T N -0.920 113.460 114.554 -0.289 0.000 2.894 90 T HA 0.156 4.503 4.350 -0.005 0.000 0.258 90 T C 1.195 175.571 174.700 -0.539 0.000 1.043 90 T CA 1.063 62.844 62.100 -0.532 0.000 1.141 90 T CB -0.176 68.164 68.868 -0.881 0.000 0.873 90 T HN 0.488 nan 8.240 nan 0.000 0.449 91 F N -0.237 119.688 119.950 -0.042 0.000 2.706 91 F HA 0.433 4.957 4.527 -0.006 0.000 0.313 91 F C 1.726 177.520 175.800 -0.009 0.000 1.096 91 F CA -0.258 57.728 58.000 -0.024 0.000 1.219 91 F CB 0.946 39.931 39.000 -0.025 0.000 1.051 91 F HN 0.282 nan 8.300 nan 0.000 0.568 92 G N 0.778 109.650 108.800 0.119 0.000 2.157 92 G HA2 0.094 4.051 3.960 -0.005 0.000 0.239 92 G HA3 0.094 4.051 3.960 -0.005 0.000 0.239 92 G C 0.361 175.336 174.900 0.124 0.000 0.982 92 G CA -0.204 44.954 45.100 0.096 0.000 0.650 92 G HN 0.952 nan 8.290 nan 0.000 0.527 93 G N -1.569 107.306 108.800 0.125 0.000 2.344 93 G HA2 0.606 4.562 3.960 -0.005 0.000 0.282 93 G HA3 0.606 4.562 3.960 -0.005 0.000 0.282 93 G C -2.078 172.891 174.900 0.114 0.000 1.281 93 G CA 0.135 45.343 45.100 0.181 0.000 0.877 93 G HN 1.578 nan 8.290 nan 0.000 0.494 94 L N -0.078 121.284 121.223 0.232 0.000 2.526 94 L HA 0.728 5.065 4.340 -0.005 0.000 0.263 94 L C -0.685 176.467 176.870 0.469 0.000 0.943 94 L CA -0.488 54.463 54.840 0.186 0.000 0.859 94 L CB 2.139 44.139 42.059 -0.097 0.000 1.313 94 L HN 0.631 nan 8.230 nan 0.000 0.406 95 D N 2.517 123.125 120.400 0.346 0.000 2.482 95 D HA 0.254 4.891 4.640 -0.005 0.000 0.251 95 D C -0.456 176.028 176.300 0.307 0.000 1.073 95 D CA 0.764 54.961 54.000 0.329 0.000 0.892 95 D CB 1.484 42.357 40.800 0.121 0.000 1.202 95 D HN 0.234 nan 8.370 nan 0.000 0.496 96 V N 2.124 122.167 119.914 0.215 0.000 2.686 96 V HA 0.342 4.459 4.120 -0.005 0.000 0.306 96 V C -1.015 175.117 176.094 0.063 0.000 1.065 96 V CA -0.913 61.444 62.300 0.095 0.000 0.894 96 V CB 2.781 34.533 31.823 -0.118 0.000 1.004 96 V HN -0.031 nan 8.190 nan 0.000 0.424 97 L N 6.207 127.512 121.223 0.137 0.000 2.305 97 L HA 0.744 5.081 4.340 -0.005 0.000 0.284 97 L C -0.679 176.171 176.870 -0.034 0.000 1.013 97 L CA -0.047 54.806 54.840 0.020 0.000 0.819 97 L CB 1.742 43.840 42.059 0.065 0.000 1.227 97 L HN 0.454 nan 8.230 nan 0.000 0.417 98 V N 5.356 125.210 119.914 -0.100 0.000 2.313 98 V HA 0.431 4.548 4.120 -0.005 0.000 0.278 98 V C -0.137 175.910 176.094 -0.077 0.000 1.017 98 V CA -0.706 61.551 62.300 -0.072 0.000 0.823 98 V CB 0.929 32.704 31.823 -0.079 0.000 1.010 98 V HN 0.704 nan 8.190 nan 0.000 0.443 99 N N 3.901 122.516 118.700 -0.143 0.000 2.406 99 N HA 0.172 4.909 4.740 -0.005 0.000 0.251 99 N C 0.625 176.054 175.510 -0.135 0.000 1.069 99 N CA 0.175 53.016 53.050 -0.347 0.000 0.947 99 N CB 1.245 39.138 38.487 -0.990 0.000 1.111 99 N HN 0.812 nan 8.380 nan 0.000 0.497 100 N N 1.232 119.929 118.700 -0.005 0.000 2.272 100 N HA 0.092 4.829 4.740 -0.005 0.000 0.228 100 N C -0.209 175.367 175.510 0.110 0.000 1.206 100 N CA -0.271 52.861 53.050 0.137 0.000 0.855 100 N CB 0.353 38.950 38.487 0.184 0.000 1.248 100 N HN 0.414 nan 8.380 nan 0.000 0.476 101 A N 0.178 123.020 122.820 0.036 0.000 2.540 101 A HA 0.531 4.848 4.320 -0.005 0.000 0.239 101 A C 0.595 178.123 177.584 -0.093 0.000 1.061 101 A CA 0.803 52.832 52.037 -0.013 0.000 0.758 101 A CB -0.424 18.556 19.000 -0.033 0.000 0.991 101 A HN 0.430 nan 8.150 nan 0.000 0.502 102 G N 0.415 109.129 108.800 -0.144 0.000 2.646 102 G HA2 0.630 4.587 3.960 -0.005 0.000 0.291 102 G HA3 0.630 4.587 3.960 -0.005 0.000 0.291 102 G C -0.858 173.960 174.900 -0.138 0.000 1.445 102 G CA -0.089 44.758 45.100 -0.422 0.000 0.814 102 G HN 1.560 nan 8.290 nan 0.000 0.495 103 I N -1.977 118.562 120.570 -0.051 0.000 3.074 103 I HA 0.889 5.056 4.170 -0.005 0.000 0.310 103 I C -0.654 175.625 176.117 0.270 0.000 1.153 103 I CA -1.532 59.830 61.300 0.104 0.000 0.993 103 I CB 2.346 40.373 38.000 0.045 0.000 1.237 103 I HN 0.618 nan 8.210 nan 0.000 0.443 104 V N 0.996 120.984 119.914 0.123 0.000 2.735 104 V HA 0.736 4.853 4.120 -0.005 0.000 0.310 104 V C -0.551 175.564 176.094 0.035 0.000 1.061 104 V CA -0.574 61.759 62.300 0.054 0.000 0.913 104 V CB 1.855 33.599 31.823 -0.132 0.000 1.005 104 V HN 0.866 nan 8.190 nan 0.000 0.428 105 R N 1.953 122.477 120.500 0.041 0.000 2.639 105 R HA 0.362 4.699 4.340 -0.005 0.000 0.273 105 R C -1.322 174.996 176.300 0.030 0.000 1.732 105 R CA -0.423 55.700 56.100 0.037 0.000 1.586 105 R CB 0.758 31.094 30.300 0.059 0.000 1.263 105 R HN 0.838 nan 8.270 nan 0.000 0.615 106 D N 2.635 123.034 120.400 -0.002 0.000 2.371 106 D HA 0.200 4.836 4.640 -0.005 0.000 0.256 106 D C 0.351 176.662 176.300 0.019 0.000 1.193 106 D CA 0.382 54.380 54.000 -0.004 0.000 0.881 106 D CB 1.063 41.842 40.800 -0.037 0.000 1.143 106 D HN -0.008 nan 8.370 nan 0.000 0.473 107 R N 1.796 122.318 120.500 0.037 0.000 2.643 107 R HA 0.298 4.635 4.340 -0.005 0.000 0.269 107 R C -0.123 176.206 176.300 0.048 0.000 1.037 107 R CA -0.885 55.239 56.100 0.041 0.000 0.894 107 R CB 1.135 31.466 30.300 0.051 0.000 1.238 107 R HN 0.316 nan 8.270 nan 0.000 0.459 108 M N 2.237 121.861 119.600 0.040 0.000 2.252 108 M HA 0.057 4.534 4.480 -0.005 0.000 0.329 108 M C 1.937 178.267 176.300 0.050 0.000 1.101 108 M CA 0.330 55.656 55.300 0.043 0.000 1.117 108 M CB -0.080 32.540 32.600 0.032 0.000 1.563 108 M HN 0.624 nan 8.290 nan 0.000 0.445 109 I N 2.213 122.815 120.570 0.054 0.000 2.194 109 I HA -0.319 3.848 4.170 -0.005 0.000 0.246 109 I C 2.187 178.326 176.117 0.036 0.000 1.093 109 I CA 1.757 63.090 61.300 0.055 0.000 1.355 109 I CB -0.338 37.692 38.000 0.051 0.000 1.046 109 I HN 0.870 nan 8.210 nan 0.000 0.413 110 A N 1.068 123.905 122.820 0.028 0.000 2.125 110 A HA -0.166 4.150 4.320 -0.005 0.000 0.219 110 A C 1.386 178.981 177.584 0.018 0.000 1.156 110 A CA 1.827 53.875 52.037 0.018 0.000 0.671 110 A CB -0.631 18.379 19.000 0.016 0.000 0.794 110 A HN 0.718 nan 8.150 nan 0.000 0.459 111 N N -1.358 117.358 118.700 0.026 0.000 2.451 111 N HA 0.043 4.779 4.740 -0.005 0.000 0.271 111 N C -0.875 174.658 175.510 0.037 0.000 1.410 111 N CA -0.106 52.960 53.050 0.026 0.000 0.884 111 N CB 0.096 38.596 38.487 0.023 0.000 1.332 111 N HN 0.001 nan 8.380 nan 0.000 0.498 112 T N 1.687 116.270 114.554 0.048 0.000 2.851 112 T HA 0.187 4.534 4.350 -0.005 0.000 0.298 112 T C 0.795 175.534 174.700 0.066 0.000 0.977 112 T CA -0.137 62.006 62.100 0.073 0.000 1.126 112 T CB 1.147 70.081 68.868 0.111 0.000 0.916 112 T HN 0.413 nan 8.240 nan 0.000 0.529 113 S N 2.164 117.908 115.700 0.074 0.000 2.632 113 S HA 0.227 4.693 4.470 -0.005 0.000 0.267 113 S C 1.301 175.959 174.600 0.097 0.000 1.276 113 S CA -0.811 57.428 58.200 0.065 0.000 0.998 113 S CB 1.023 64.257 63.200 0.056 0.000 0.953 113 S HN 0.820 nan 8.310 nan 0.000 0.547 114 E N 0.903 121.147 120.200 0.074 0.000 2.085 114 E HA -0.195 4.152 4.350 -0.005 0.000 0.194 114 E C 2.367 179.061 176.600 0.157 0.000 0.994 114 E CA 1.627 58.088 56.400 0.103 0.000 0.801 114 E CB -0.604 29.131 29.700 0.058 0.000 0.743 114 E HN 0.911 nan 8.360 nan 0.000 0.453 115 E N 1.005 121.269 120.200 0.108 0.000 2.110 115 E HA -0.231 4.115 4.350 -0.005 0.000 0.193 115 E C 1.664 178.329 176.600 0.109 0.000 0.988 115 E CA 1.479 57.938 56.400 0.098 0.000 0.804 115 E CB -0.637 29.102 29.700 0.065 0.000 0.745 115 E HN 0.507 nan 8.360 nan 0.000 0.458 116 E N -1.289 118.982 120.200 0.118 0.000 2.107 116 E HA 0.012 4.359 4.350 -0.005 0.000 0.191 116 E C 1.893 178.577 176.600 0.140 0.000 0.982 116 E CA 0.937 57.404 56.400 0.112 0.000 0.809 116 E CB -0.217 29.544 29.700 0.103 0.000 0.756 116 E HN 0.618 nan 8.360 nan 0.000 0.459 117 F N 2.276 122.256 119.950 0.049 0.000 2.075 117 F HA -0.208 4.315 4.527 -0.006 0.000 0.297 117 F C 1.755 177.590 175.800 0.058 0.000 1.113 117 F CA 1.622 59.654 58.000 0.053 0.000 1.218 117 F CB -0.052 38.971 39.000 0.039 0.000 0.984 117 F HN -0.117 nan 8.300 nan 0.000 0.472 118 D N 0.589 121.112 120.400 0.204 0.000 2.123 118 D HA -0.183 4.454 4.640 -0.005 0.000 0.196 118 D C 2.338 178.623 176.300 -0.025 0.000 0.992 118 D CA 1.609 55.664 54.000 0.091 0.000 0.833 118 D CB -0.709 40.184 40.800 0.155 0.000 0.954 118 D HN 0.405 nan 8.370 nan 0.000 0.455 119 A N 0.366 123.194 122.820 0.014 0.000 1.898 119 A HA -0.098 4.218 4.320 -0.005 0.000 0.216 119 A C 2.524 180.116 177.584 0.013 0.000 1.181 119 A CA 1.038 53.087 52.037 0.020 0.000 0.620 119 A CB -0.607 18.416 19.000 0.039 0.000 0.819 119 A HN 0.146 nan 8.150 nan 0.000 0.442 120 V N 0.538 120.452 119.914 0.001 0.000 2.358 120 V HA -0.200 3.917 4.120 -0.005 0.000 0.246 120 V C 2.417 178.533 176.094 0.036 0.000 1.047 120 V CA 1.553 63.905 62.300 0.087 0.000 1.035 120 V CB -0.568 31.300 31.823 0.076 0.000 0.658 120 V HN 0.497 nan 8.190 nan 0.000 0.452 121 I N 0.640 121.091 120.570 -0.198 0.000 2.226 121 I HA -0.210 3.957 4.170 -0.005 0.000 0.245 121 I C 2.671 178.759 176.117 -0.049 0.000 1.100 121 I CA 1.943 63.113 61.300 -0.217 0.000 1.374 121 I CB -1.580 36.121 38.000 -0.499 0.000 1.057 121 I HN 0.312 nan 8.210 nan 0.000 0.413 122 A N 0.630 123.433 122.820 -0.028 0.000 1.855 122 A HA -0.122 4.195 4.320 -0.005 0.000 0.215 122 A C 2.532 180.148 177.584 0.055 0.000 1.191 122 A CA 1.806 53.863 52.037 0.033 0.000 0.613 122 A CB -0.925 18.096 19.000 0.035 0.000 0.829 122 A HN 0.228 nan 8.150 nan 0.000 0.442 123 V N -0.368 119.562 119.914 0.026 0.000 2.307 123 V HA -0.205 3.912 4.120 -0.005 0.000 0.245 123 V C 2.450 178.536 176.094 -0.014 0.000 1.045 123 V CA 1.999 64.285 62.300 -0.023 0.000 1.024 123 V CB -0.999 30.761 31.823 -0.106 0.000 0.651 123 V HN 0.625 nan 8.190 nan 0.000 0.449 124 H N -1.075 118.028 119.070 0.054 0.000 2.276 124 H HA 0.010 4.563 4.556 -0.005 0.000 0.307 124 H C 2.109 177.458 175.328 0.034 0.000 1.061 124 H CA 1.940 58.010 56.048 0.037 0.000 1.336 124 H CB -0.103 29.602 29.762 -0.094 0.000 1.396 124 H HN 0.281 nan 8.280 nan 0.000 0.503 125 L N 1.275 122.579 121.223 0.135 0.000 2.049 125 L HA -0.021 4.316 4.340 -0.005 0.000 0.203 125 L C 2.467 179.456 176.870 0.197 0.000 1.074 125 L CA 1.617 56.516 54.840 0.098 0.000 0.749 125 L CB -0.461 41.618 42.059 0.032 0.000 0.907 125 L HN -0.013 nan 8.230 nan 0.000 0.439 126 K N -0.830 119.671 120.400 0.169 0.000 2.057 126 K HA -0.122 4.195 4.320 -0.005 0.000 0.207 126 K C 1.960 178.717 176.600 0.262 0.000 1.049 126 K CA 1.370 57.800 56.287 0.237 0.000 0.931 126 K CB -0.595 32.023 32.500 0.196 0.000 0.714 126 K HN 0.487 nan 8.250 nan 0.000 0.440 127 G N -0.211 108.709 108.800 0.200 0.000 2.446 127 G HA2 -0.280 3.676 3.960 -0.005 0.000 0.217 127 G HA3 -0.280 3.676 3.960 -0.005 0.000 0.217 127 G C 1.042 176.037 174.900 0.159 0.000 1.168 127 G CA 1.289 46.480 45.100 0.151 0.000 0.771 127 G HN 0.370 nan 8.290 nan 0.000 0.551 128 H N -1.068 118.054 119.070 0.087 0.000 2.353 128 H HA 0.011 4.564 4.556 -0.005 0.000 0.300 128 H C 2.049 177.415 175.328 0.063 0.000 1.090 128 H CA 1.490 57.581 56.048 0.071 0.000 1.327 128 H CB -0.345 29.475 29.762 0.097 0.000 1.383 128 H HN 0.374 nan 8.280 nan 0.000 0.508 129 F N 0.453 120.488 119.950 0.141 0.000 2.146 129 F HA -0.141 4.382 4.527 -0.006 0.000 0.298 129 F C 2.462 178.183 175.800 -0.132 0.000 1.096 129 F CA 1.058 59.098 58.000 0.066 0.000 1.275 129 F CB -0.265 38.826 39.000 0.152 0.000 1.008 129 F HN 0.175 nan 8.300 nan 0.000 0.480 130 A N -0.152 122.695 122.820 0.044 0.000 1.877 130 A HA -0.214 4.102 4.320 -0.005 0.000 0.216 130 A C 2.230 179.570 177.584 -0.406 0.000 1.186 130 A CA 2.429 54.169 52.037 -0.496 0.000 0.620 130 A CB -1.590 17.224 19.000 -0.310 0.000 0.822 130 A HN 0.501 nan 8.150 nan 0.000 0.443 131 T N -2.387 112.051 114.554 -0.192 0.000 2.821 131 T HA -0.120 4.227 4.350 -0.005 0.000 0.267 131 T C 1.915 176.498 174.700 -0.196 0.000 1.046 131 T CA 1.622 63.623 62.100 -0.165 0.000 1.139 131 T CB -0.477 68.307 68.868 -0.139 0.000 0.871 131 T HN 0.348 nan 8.240 nan 0.000 0.454 132 M N 0.500 119.977 119.600 -0.204 0.000 2.108 132 M HA -0.041 4.436 4.480 -0.005 0.000 0.261 132 M C 2.881 179.029 176.300 -0.252 0.000 1.066 132 M CA 1.586 56.772 55.300 -0.190 0.000 1.107 132 M CB -0.416 32.041 32.600 -0.238 0.000 1.356 132 M HN 0.161 nan 8.290 nan 0.000 0.406 133 R N -0.004 120.237 120.500 -0.431 0.000 2.073 133 R HA -0.162 4.174 4.340 -0.005 0.000 0.234 133 R C 1.898 177.974 176.300 -0.375 0.000 1.134 133 R CA 1.738 57.578 56.100 -0.432 0.000 0.952 133 R CB -0.492 29.481 30.300 -0.544 0.000 0.850 133 R HN 0.509 nan 8.270 nan 0.000 0.433 134 H N -0.317 118.595 119.070 -0.262 0.000 2.403 134 H HA 0.088 4.641 4.556 -0.005 0.000 0.298 134 H C 1.968 177.165 175.328 -0.218 0.000 1.059 134 H CA 1.173 57.086 56.048 -0.225 0.000 1.363 134 H CB -0.233 29.360 29.762 -0.281 0.000 1.410 134 H HN 0.321 nan 8.280 nan 0.000 0.528 135 A N 1.548 124.257 122.820 -0.184 0.000 1.883 135 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 135 A C 2.704 180.153 177.584 -0.225 0.000 1.186 135 A CA 2.017 53.802 52.037 -0.420 0.000 0.624 135 A CB -0.917 17.768 19.000 -0.526 0.000 0.822 135 A HN 0.423 nan 8.150 nan 0.000 0.444 136 A N -0.270 122.584 122.820 0.056 0.000 1.902 136 A HA 0.139 4.456 4.320 -0.005 0.000 0.217 136 A C 2.507 180.126 177.584 0.059 0.000 1.181 136 A CA 2.203 54.403 52.037 0.271 0.000 0.623 136 A CB -1.025 18.123 19.000 0.248 0.000 0.818 136 A HN 1.121 nan 8.150 nan 0.000 0.443 137 A N -1.519 121.296 122.820 -0.008 0.000 1.933 137 A HA -0.093 4.224 4.320 -0.005 0.000 0.218 137 A C 2.134 179.688 177.584 -0.049 0.000 1.175 137 A CA 1.695 53.709 52.037 -0.038 0.000 0.628 137 A CB -0.765 18.244 19.000 0.014 0.000 0.814 137 A HN 0.758 nan 8.150 nan 0.000 0.444 138 Y N -0.790 119.411 120.300 -0.165 0.000 2.133 138 Y HA -0.218 4.329 4.550 -0.006 0.000 0.287 138 Y C 2.247 178.074 175.900 -0.122 0.000 1.134 138 Y CA 1.655 59.635 58.100 -0.200 0.000 1.133 138 Y CB -0.435 37.811 38.460 -0.356 0.000 0.987 138 Y HN 0.435 nan 8.280 nan 0.000 0.502 139 W N 1.084 122.267 121.300 -0.195 0.000 2.358 139 W HA -0.162 4.494 4.660 -0.006 0.000 0.303 139 W C 2.755 179.037 176.519 -0.395 0.000 1.208 139 W CA 1.847 59.038 57.345 -0.255 0.000 1.274 139 W CB -1.096 28.377 29.460 0.021 0.000 1.138 139 W HN 0.167 nan 8.180 nan 0.000 0.515 140 R N 0.571 120.802 120.500 -0.448 0.000 2.096 140 R HA -0.111 4.226 4.340 -0.005 0.000 0.235 140 R C 2.427 178.522 176.300 -0.340 0.000 1.127 140 R CA 2.020 57.643 56.100 -0.796 0.000 0.968 140 R CB -0.930 28.783 30.300 -0.979 0.000 0.861 140 R HN 0.096 nan 8.270 nan 0.000 0.440 141 G N 1.210 109.850 108.800 -0.266 0.000 2.446 141 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.217 141 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.217 141 G C 1.479 176.267 174.900 -0.187 0.000 1.168 141 G CA 0.760 45.746 45.100 -0.191 0.000 0.771 141 G HN 0.245 nan 8.290 nan 0.000 0.551 142 L N 0.484 121.552 121.223 -0.259 0.000 2.046 142 L HA -0.096 4.240 4.340 -0.005 0.000 0.208 142 L C 3.123 179.937 176.870 -0.094 0.000 1.077 142 L CA 1.335 56.061 54.840 -0.190 0.000 0.747 142 L CB -0.494 41.428 42.059 -0.228 0.000 0.896 142 L HN 0.360 nan 8.230 nan 0.000 0.432 143 S N 0.013 115.669 115.700 -0.074 0.000 2.359 143 S HA -0.212 4.254 4.470 -0.005 0.000 0.224 143 S C 1.978 176.564 174.600 -0.024 0.000 1.035 143 S CA 1.478 59.667 58.200 -0.018 0.000 1.018 143 S CB -0.046 63.180 63.200 0.044 0.000 0.876 143 S HN 0.326 nan 8.310 nan 0.000 0.448 144 K N 0.634 121.004 120.400 -0.050 0.000 2.211 144 K HA 0.066 4.383 4.320 -0.005 0.000 0.203 144 K C 1.948 178.529 176.600 -0.031 0.000 1.050 144 K CA 1.011 57.277 56.287 -0.035 0.000 0.945 144 K CB -0.220 32.252 32.500 -0.047 0.000 0.732 144 K HN 0.427 nan 8.250 nan 0.000 0.451 145 A N 0.336 123.130 122.820 -0.043 0.000 2.251 145 A HA 0.208 4.524 4.320 -0.005 0.000 0.209 145 A C 1.314 178.884 177.584 -0.023 0.000 1.187 145 A CA 0.759 52.775 52.037 -0.034 0.000 0.823 145 A CB -0.167 18.806 19.000 -0.045 0.000 0.846 145 A HN 0.391 nan 8.150 nan 0.000 0.486 146 G N -0.735 108.053 108.800 -0.020 0.000 2.141 146 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.231 146 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.231 146 G C 0.021 174.915 174.900 -0.010 0.000 0.984 146 G CA 0.218 45.311 45.100 -0.011 0.000 0.660 146 G HN 0.377 nan 8.290 nan 0.000 0.525 147 K N 0.484 120.875 120.400 -0.016 0.000 2.098 147 K HA 0.749 5.066 4.320 -0.005 0.000 0.257 147 K C 0.670 177.267 176.600 -0.005 0.000 0.999 147 K CA 0.035 56.316 56.287 -0.010 0.000 0.924 147 K CB 1.147 33.636 32.500 -0.018 0.000 1.028 147 K HN 0.749 nan 8.250 nan 0.000 0.466 148 A N 1.544 124.364 122.820 0.000 0.000 2.454 148 A HA 0.352 4.669 4.320 -0.005 0.000 0.260 148 A C -0.266 177.317 177.584 -0.002 0.000 1.106 148 A CA -0.369 51.666 52.037 -0.004 0.000 0.780 148 A CB 0.035 19.032 19.000 -0.004 0.000 1.044 148 A HN 0.327 nan 8.150 nan 0.000 0.498 149 V N 3.037 122.937 119.914 -0.023 0.000 2.487 149 V HA 0.423 4.540 4.120 -0.005 0.000 0.298 149 V C -0.758 175.257 176.094 -0.132 0.000 1.028 149 V CA -0.387 61.876 62.300 -0.061 0.000 0.860 149 V CB 1.929 33.721 31.823 -0.050 0.000 0.991 149 V HN 0.937 nan 8.190 nan 0.000 0.427 150 D N 3.309 123.603 120.400 -0.176 0.000 2.552 150 D HA 0.468 5.105 4.640 -0.005 0.000 0.285 150 D C 0.239 176.355 176.300 -0.306 0.000 1.206 150 D CA 0.019 53.896 54.000 -0.206 0.000 0.826 150 D CB 0.862 41.585 40.800 -0.127 0.000 1.179 150 D HN 0.691 nan 8.370 nan 0.000 0.508 151 G N 1.307 109.768 108.800 -0.564 0.000 2.461 151 G HA2 0.741 4.698 3.960 -0.005 0.000 0.329 151 G HA3 0.741 4.698 3.960 -0.005 0.000 0.329 151 G C -0.488 174.003 174.900 -0.682 0.000 1.170 151 G CA -0.657 43.887 45.100 -0.927 0.000 0.935 151 G HN 0.149 nan 8.290 nan 0.000 0.492 152 R N -0.002 120.186 120.500 -0.521 0.000 2.548 152 R HA 0.373 4.710 4.340 -0.005 0.000 0.280 152 R C -1.383 174.909 176.300 -0.014 0.000 1.061 152 R CA -0.578 55.400 56.100 -0.204 0.000 0.915 152 R CB 1.938 32.176 30.300 -0.103 0.000 1.210 152 R HN 0.482 nan 8.270 nan 0.000 0.442 153 I N 4.063 124.646 120.570 0.021 0.000 2.436 153 I HA 0.453 4.620 4.170 -0.005 0.000 0.289 153 I C -0.469 175.687 176.117 0.065 0.000 1.010 153 I CA -0.994 60.362 61.300 0.095 0.000 1.098 153 I CB 1.840 39.915 38.000 0.125 0.000 1.266 153 I HN 0.389 nan 8.210 nan 0.000 0.434 154 I N 6.352 126.959 120.570 0.062 0.000 2.418 154 I HA 0.349 4.516 4.170 -0.005 0.000 0.287 154 I C -0.189 175.978 176.117 0.084 0.000 1.008 154 I CA -0.292 61.058 61.300 0.083 0.000 1.104 154 I CB 1.153 39.204 38.000 0.085 0.000 1.264 154 I HN 0.449 nan 8.210 nan 0.000 0.438 155 N N 3.201 121.987 118.700 0.143 0.000 2.477 155 N HA 0.546 5.283 4.740 -0.005 0.000 0.284 155 N C -0.698 174.989 175.510 0.296 0.000 1.182 155 N CA -0.546 52.651 53.050 0.245 0.000 0.949 155 N CB 1.712 40.398 38.487 0.331 0.000 1.204 155 N HN 0.405 nan 8.380 nan 0.000 0.526 156 T N -0.108 114.734 114.554 0.480 0.000 2.842 156 T HA 0.319 4.666 4.350 -0.005 0.000 0.308 156 T C 0.492 175.282 174.700 0.150 0.000 1.041 156 T CA -0.408 61.870 62.100 0.296 0.000 0.964 156 T CB 1.028 70.086 68.868 0.317 0.000 0.972 156 T HN 0.340 nan 8.240 nan 0.000 0.460 157 S N 2.423 118.170 115.700 0.079 0.000 2.448 157 S HA 0.867 5.334 4.470 -0.005 0.000 0.271 157 S C -0.048 174.535 174.600 -0.027 0.000 1.145 157 S CA -0.466 57.716 58.200 -0.029 0.000 1.022 157 S CB 1.124 64.314 63.200 -0.015 0.000 1.202 157 S HN 0.690 nan 8.310 nan 0.000 0.479 158 S N -2.218 113.449 115.700 -0.054 0.000 2.578 158 S HA 0.477 4.943 4.470 -0.005 0.000 0.272 158 S C 0.663 175.236 174.600 -0.046 0.000 1.145 158 S CA 0.067 58.245 58.200 -0.037 0.000 0.835 158 S CB 0.534 63.714 63.200 -0.034 0.000 1.104 158 S HN 0.952 nan 8.310 nan 0.000 0.458 159 G N 1.640 110.383 108.800 -0.095 0.000 2.462 159 G HA2 -0.026 3.930 3.960 -0.005 0.000 0.220 159 G HA3 -0.026 3.930 3.960 -0.005 0.000 0.220 159 G C 1.543 176.436 174.900 -0.010 0.000 1.121 159 G CA 1.239 46.301 45.100 -0.064 0.000 0.758 159 G HN 1.192 nan 8.290 nan 0.000 0.559 160 A N 0.809 123.579 122.820 -0.084 0.000 1.940 160 A HA 0.125 4.441 4.320 -0.005 0.000 0.219 160 A C 2.668 180.284 177.584 0.053 0.000 1.176 160 A CA 2.079 54.154 52.037 0.063 0.000 0.631 160 A CB -0.880 18.238 19.000 0.196 0.000 0.814 160 A HN 0.515 nan 8.150 nan 0.000 0.446 161 G N -0.724 108.057 108.800 -0.030 0.000 2.448 161 G HA2 0.025 3.981 3.960 -0.005 0.000 0.218 161 G HA3 0.025 3.981 3.960 -0.005 0.000 0.218 161 G C 1.482 176.410 174.900 0.046 0.000 1.135 161 G CA 0.889 45.971 45.100 -0.031 0.000 0.784 161 G HN 0.437 nan 8.290 nan 0.000 0.543 162 L N -1.126 120.130 121.223 0.055 0.000 2.145 162 L HA 0.162 4.499 4.340 -0.005 0.000 0.201 162 L C 2.592 179.479 176.870 0.029 0.000 1.075 162 L CA 0.829 55.694 54.840 0.041 0.000 0.773 162 L CB -0.071 42.002 42.059 0.024 0.000 0.936 162 L HN 0.117 nan 8.230 nan 0.000 0.451 163 Q N -0.585 119.278 119.800 0.105 0.000 2.246 163 Q HA 0.344 4.681 4.340 -0.005 0.000 0.222 163 Q C 0.252 176.325 176.000 0.122 0.000 0.851 163 Q CA 0.426 56.271 55.803 0.070 0.000 0.945 163 Q CB 1.550 30.311 28.738 0.040 0.000 1.122 163 Q HN 0.403 nan 8.270 nan 0.000 0.508 164 G N 0.340 109.244 108.800 0.173 0.000 2.692 164 G HA2 -0.055 3.901 3.960 -0.005 0.000 0.686 164 G HA3 -0.055 3.901 3.960 -0.005 0.000 0.686 164 G C -0.712 174.328 174.900 0.232 0.000 1.243 164 G CA -0.231 44.968 45.100 0.165 0.000 0.782 164 G HN 0.118 nan 8.290 nan 0.000 0.625 165 S N -0.094 115.717 115.700 0.186 0.000 2.672 165 S HA 0.600 5.067 4.470 -0.005 0.000 0.291 165 S C 0.248 174.923 174.600 0.124 0.000 1.145 165 S CA -0.161 58.150 58.200 0.185 0.000 1.013 165 S CB 1.562 64.854 63.200 0.154 0.000 1.017 165 S HN 1.601 nan 8.310 nan 0.000 0.487 166 V N 4.719 124.697 119.914 0.106 0.000 2.617 166 V HA 0.356 4.473 4.120 -0.005 0.000 0.304 166 V C 1.737 177.866 176.094 0.058 0.000 1.040 166 V CA 1.711 64.055 62.300 0.073 0.000 1.149 166 V CB 0.387 32.245 31.823 0.060 0.000 0.914 166 V HN 1.477 nan 8.190 nan 0.000 0.487 167 G N 4.049 112.880 108.800 0.052 0.000 2.179 167 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.260 167 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.260 167 G C 0.303 175.227 174.900 0.040 0.000 0.977 167 G CA 0.461 45.584 45.100 0.039 0.000 0.641 167 G HN 0.751 nan 8.290 nan 0.000 0.533 168 Q N -0.429 119.410 119.800 0.064 0.000 2.144 168 Q HA 0.415 4.752 4.340 -0.005 0.000 0.305 168 Q C 1.917 177.998 176.000 0.135 0.000 0.876 168 Q CA 0.120 55.975 55.803 0.086 0.000 1.130 168 Q CB 0.864 29.647 28.738 0.074 0.000 1.267 168 Q HN 0.399 nan 8.270 nan 0.000 0.433 169 G N 2.502 111.373 108.800 0.118 0.000 2.446 169 G HA2 -0.338 3.618 3.960 -0.005 0.000 0.217 169 G HA3 -0.338 3.618 3.960 -0.005 0.000 0.217 169 G C 1.330 176.315 174.900 0.143 0.000 1.168 169 G CA 1.511 46.688 45.100 0.127 0.000 0.771 169 G HN 0.515 nan 8.290 nan 0.000 0.551 170 N N 0.403 119.198 118.700 0.159 0.000 2.036 170 N HA -0.237 4.499 4.740 -0.005 0.000 0.195 170 N C 2.010 177.545 175.510 0.042 0.000 1.037 170 N CA 2.057 55.176 53.050 0.114 0.000 0.855 170 N CB -1.138 37.411 38.487 0.102 0.000 1.033 170 N HN 0.465 nan 8.380 nan 0.000 0.423 171 Y N 1.149 121.404 120.300 -0.075 0.000 2.200 171 Y HA -0.056 4.490 4.550 -0.006 0.000 0.290 171 Y C 2.370 178.175 175.900 -0.158 0.000 1.137 171 Y CA 1.769 59.765 58.100 -0.174 0.000 1.163 171 Y CB -0.300 38.079 38.460 -0.136 0.000 0.988 171 Y HN 0.094 nan 8.280 nan 0.000 0.518 172 S N 0.509 116.244 115.700 0.058 0.000 2.368 172 S HA -0.231 4.235 4.470 -0.005 0.000 0.225 172 S C 2.286 176.851 174.600 -0.060 0.000 1.030 172 S CA 1.112 59.306 58.200 -0.011 0.000 0.999 172 S CB -0.887 62.369 63.200 0.093 0.000 0.844 172 S HN 0.647 nan 8.310 nan 0.000 0.459 173 A N 1.799 124.613 122.820 -0.010 0.000 1.883 173 A HA 0.015 4.331 4.320 -0.005 0.000 0.217 173 A C 2.393 179.932 177.584 -0.076 0.000 1.186 173 A CA 1.898 53.935 52.037 -0.000 0.000 0.624 173 A CB -1.238 17.805 19.000 0.072 0.000 0.822 173 A HN 0.532 nan 8.150 nan 0.000 0.444 174 A N -0.520 122.200 122.820 -0.166 0.000 1.877 174 A HA -0.155 4.162 4.320 -0.005 0.000 0.216 174 A C 2.058 179.477 177.584 -0.275 0.000 1.186 174 A CA 1.887 53.794 52.037 -0.216 0.000 0.620 174 A CB -0.355 18.484 19.000 -0.268 0.000 0.822 174 A HN 0.349 nan 8.150 nan 0.000 0.443 175 K N -0.019 120.134 120.400 -0.413 0.000 2.211 175 K HA 0.053 4.369 4.320 -0.005 0.000 0.203 175 K C 2.163 178.658 176.600 -0.174 0.000 1.050 175 K CA 1.188 57.251 56.287 -0.375 0.000 0.945 175 K CB -0.805 31.379 32.500 -0.526 0.000 0.732 175 K HN 0.465 nan 8.250 nan 0.000 0.451 176 A N 1.046 123.805 122.820 -0.102 0.000 1.898 176 A HA -0.048 4.269 4.320 -0.005 0.000 0.216 176 A C 2.491 180.080 177.584 0.008 0.000 1.181 176 A CA 1.949 53.986 52.037 -0.001 0.000 0.620 176 A CB -1.083 17.947 19.000 0.050 0.000 0.819 176 A HN 0.349 nan 8.150 nan 0.000 0.442 177 G N -0.021 108.769 108.800 -0.015 0.000 2.442 177 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.219 177 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.219 177 G C 1.517 176.426 174.900 0.015 0.000 1.141 177 G CA 1.149 46.258 45.100 0.014 0.000 0.763 177 G HN 0.472 nan 8.290 nan 0.000 0.554 178 I N 1.256 121.792 120.570 -0.057 0.000 2.226 178 I HA -0.149 4.018 4.170 -0.005 0.000 0.245 178 I C 3.268 179.386 176.117 0.002 0.000 1.100 178 I CA 0.897 62.153 61.300 -0.073 0.000 1.374 178 I CB -0.141 37.688 38.000 -0.285 0.000 1.057 178 I HN 0.245 nan 8.210 nan 0.000 0.413 179 A N 0.137 122.957 122.820 -0.000 0.000 1.877 179 A HA -0.216 4.100 4.320 -0.005 0.000 0.216 179 A C 2.381 179.998 177.584 0.055 0.000 1.186 179 A CA 2.535 54.592 52.037 0.033 0.000 0.620 179 A CB -1.096 17.929 19.000 0.042 0.000 0.822 179 A HN 0.369 nan 8.150 nan 0.000 0.443 180 T N -0.159 114.434 114.554 0.065 0.000 2.904 180 T HA -0.066 4.281 4.350 -0.005 0.000 0.267 180 T C 1.778 176.520 174.700 0.070 0.000 1.059 180 T CA 1.279 63.421 62.100 0.070 0.000 1.137 180 T CB -0.275 68.633 68.868 0.067 0.000 0.879 180 T HN 0.293 nan 8.240 nan 0.000 0.467 181 L N 1.299 122.572 121.223 0.082 0.000 2.131 181 L HA -0.058 4.279 4.340 -0.005 0.000 0.210 181 L C 2.385 179.293 176.870 0.064 0.000 1.092 181 L CA 1.701 56.598 54.840 0.096 0.000 0.759 181 L CB -1.108 41.035 42.059 0.139 0.000 0.903 181 L HN 0.160 nan 8.230 nan 0.000 0.435 182 T N -0.156 114.437 114.554 0.065 0.000 2.746 182 T HA -0.177 4.170 4.350 -0.005 0.000 0.267 182 T C 1.925 176.645 174.700 0.034 0.000 1.039 182 T CA 1.887 64.020 62.100 0.056 0.000 1.142 182 T CB -0.321 68.586 68.868 0.064 0.000 0.866 182 T HN 0.320 nan 8.240 nan 0.000 0.444 183 L N 0.648 121.891 121.223 0.034 0.000 2.046 183 L HA -0.083 4.254 4.340 -0.005 0.000 0.208 183 L C 2.676 179.557 176.870 0.019 0.000 1.077 183 L CA 0.960 55.814 54.840 0.023 0.000 0.747 183 L CB -0.803 41.275 42.059 0.031 0.000 0.896 183 L HN 0.147 nan 8.230 nan 0.000 0.432 184 V N 0.229 120.161 119.914 0.030 0.000 2.358 184 V HA -0.158 3.959 4.120 -0.005 0.000 0.246 184 V C 2.660 178.760 176.094 0.010 0.000 1.047 184 V CA 1.921 64.238 62.300 0.028 0.000 1.035 184 V CB -1.255 30.600 31.823 0.053 0.000 0.658 184 V HN 0.551 nan 8.190 nan 0.000 0.452 185 G N -0.189 108.613 108.800 0.004 0.000 2.440 185 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.218 185 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.218 185 G C 1.778 176.659 174.900 -0.031 0.000 1.154 185 G CA 1.111 46.203 45.100 -0.014 0.000 0.767 185 G HN 0.603 nan 8.290 nan 0.000 0.552 186 A N 1.132 123.938 122.820 -0.024 0.000 1.908 186 A HA 0.236 4.553 4.320 -0.005 0.000 0.218 186 A C 2.803 180.350 177.584 -0.062 0.000 1.181 186 A CA 2.325 54.335 52.037 -0.044 0.000 0.627 186 A CB -0.745 18.242 19.000 -0.023 0.000 0.818 186 A HN 0.815 nan 8.150 nan 0.000 0.445 187 A N -0.445 122.350 122.820 -0.041 0.000 1.930 187 A HA -0.118 4.199 4.320 -0.005 0.000 0.217 187 A C 1.918 179.464 177.584 -0.062 0.000 1.175 187 A CA 1.556 53.569 52.037 -0.041 0.000 0.627 187 A CB -0.365 18.627 19.000 -0.015 0.000 0.815 187 A HN 0.643 nan 8.150 nan 0.000 0.443 188 E N -1.083 119.079 120.200 -0.063 0.000 2.190 188 E HA 0.072 4.419 4.350 -0.005 0.000 0.191 188 E C 1.668 178.145 176.600 -0.205 0.000 0.978 188 E CA 0.762 57.121 56.400 -0.069 0.000 0.839 188 E CB -0.043 29.655 29.700 -0.003 0.000 0.787 188 E HN 0.638 nan 8.360 nan 0.000 0.473 189 M N -0.252 119.183 119.600 -0.275 0.000 2.414 189 M HA 0.153 4.629 4.480 -0.005 0.000 0.251 189 M C 2.068 177.971 176.300 -0.662 0.000 1.116 189 M CA 0.201 55.143 55.300 -0.596 0.000 1.056 189 M CB 0.578 33.032 32.600 -0.244 0.000 1.388 189 M HN 0.092 nan 8.290 nan 0.000 0.487 190 G N 2.097 110.675 108.800 -0.370 0.000 2.450 190 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.220 190 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.220 190 G C 1.562 176.291 174.900 -0.286 0.000 1.130 190 G CA 0.899 45.834 45.100 -0.275 0.000 0.760 190 G HN 0.577 nan 8.290 nan 0.000 0.557 191 R N -0.023 120.278 120.500 -0.331 0.000 2.193 191 R HA -0.051 4.286 4.340 -0.005 0.000 0.229 191 R C 1.343 177.573 176.300 -0.115 0.000 1.110 191 R CA 1.401 57.389 56.100 -0.188 0.000 0.988 191 R CB -0.603 29.638 30.300 -0.100 0.000 0.871 191 R HN 0.560 nan 8.270 nan 0.000 0.458 192 Y N -1.685 118.594 120.300 -0.037 0.000 2.751 192 Y HA 0.615 5.161 4.550 -0.005 0.000 0.289 192 Y C 0.749 176.588 175.900 -0.102 0.000 1.110 192 Y CA -1.113 56.959 58.100 -0.046 0.000 1.251 192 Y CB 0.194 38.648 38.460 -0.010 0.000 1.178 192 Y HN 0.153 nan 8.280 nan 0.000 0.540 193 G N 0.264 108.988 108.800 -0.128 0.000 2.149 193 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.235 193 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.235 193 G C -0.641 174.099 174.900 -0.267 0.000 1.018 193 G CA 0.056 45.062 45.100 -0.157 0.000 0.728 193 G HN 0.354 nan 8.290 nan 0.000 0.508 194 V N 1.272 121.001 119.914 -0.309 0.000 2.448 194 V HA 0.780 4.897 4.120 -0.005 0.000 0.295 194 V C 0.763 176.697 176.094 -0.267 0.000 1.025 194 V CA -0.040 62.026 62.300 -0.389 0.000 0.859 194 V CB 1.753 33.358 31.823 -0.364 0.000 0.988 194 V HN 0.773 nan 8.190 nan 0.000 0.431 195 T N 1.964 116.378 114.554 -0.233 0.000 2.934 195 T HA 0.802 5.149 4.350 -0.005 0.000 0.283 195 T C -0.671 173.975 174.700 -0.090 0.000 1.005 195 T CA -0.675 61.343 62.100 -0.137 0.000 1.041 195 T CB 1.792 70.595 68.868 -0.108 0.000 1.042 195 T HN 0.388 nan 8.240 nan 0.000 0.505 196 V N 3.117 123.010 119.914 -0.035 0.000 2.567 196 V HA 0.551 4.668 4.120 -0.005 0.000 0.298 196 V C -0.775 175.344 176.094 0.042 0.000 1.047 196 V CA -0.920 61.385 62.300 0.008 0.000 0.880 196 V CB 1.508 33.335 31.823 0.007 0.000 1.009 196 V HN 0.994 nan 8.190 nan 0.000 0.429 197 N N 1.997 120.746 118.700 0.082 0.000 2.697 197 N HA 0.897 5.634 4.740 -0.005 0.000 0.272 197 N C -0.820 174.780 175.510 0.149 0.000 1.381 197 N CA -0.446 52.682 53.050 0.130 0.000 0.797 197 N CB 2.795 41.419 38.487 0.229 0.000 1.523 197 N HN 0.800 nan 8.380 nan 0.000 0.518 198 A N 0.353 123.276 122.820 0.171 0.000 2.498 198 A HA 0.769 5.085 4.320 -0.005 0.000 0.298 198 A C -0.755 176.972 177.584 0.239 0.000 1.075 198 A CA -0.659 51.485 52.037 0.177 0.000 0.714 198 A CB 0.940 20.015 19.000 0.125 0.000 1.299 198 A HN 0.630 nan 8.150 nan 0.000 0.407 199 I N -1.476 119.225 120.570 0.220 0.000 2.648 199 I HA 0.877 5.044 4.170 -0.005 0.000 0.304 199 I C 0.046 176.265 176.117 0.171 0.000 1.009 199 I CA -0.949 60.487 61.300 0.226 0.000 1.114 199 I CB 2.376 40.499 38.000 0.206 0.000 1.293 199 I HN 0.689 nan 8.210 nan 0.000 0.449 200 A N 4.748 127.659 122.820 0.152 0.000 2.646 200 A HA 0.720 5.037 4.320 -0.005 0.000 0.312 200 A C -2.726 174.916 177.584 0.096 0.000 1.245 200 A CA -1.565 50.534 52.037 0.102 0.000 0.755 200 A CB -0.014 19.027 19.000 0.069 0.000 1.132 200 A HN 0.557 nan 8.150 nan 0.000 0.458 201 P HA 0.106 nan 4.420 nan 0.000 0.266 201 P C 0.625 177.948 177.300 0.038 0.000 1.195 201 P CA 0.271 63.419 63.100 0.081 0.000 0.768 201 P CB 0.811 32.564 31.700 0.089 0.000 0.838 202 S N 2.076 117.794 115.700 0.029 0.000 2.576 202 S HA 0.217 4.684 4.470 -0.005 0.000 0.272 202 S C 1.530 176.109 174.600 -0.035 0.000 1.352 202 S CA 0.050 58.248 58.200 -0.003 0.000 1.021 202 S CB 0.354 63.567 63.200 0.022 0.000 0.887 202 S HN 0.500 nan 8.310 nan 0.000 0.542 203 A N 1.936 124.703 122.820 -0.088 0.000 1.940 203 A HA -0.090 4.226 4.320 -0.005 0.000 0.219 203 A C 2.218 179.776 177.584 -0.043 0.000 1.176 203 A CA 1.004 52.983 52.037 -0.097 0.000 0.631 203 A CB -0.537 18.378 19.000 -0.141 0.000 0.814 203 A HN 0.754 nan 8.150 nan 0.000 0.446 204 R N 0.020 120.509 120.500 -0.020 0.000 2.310 204 R HA 0.055 4.392 4.340 -0.005 0.000 0.202 204 R C -0.042 176.247 176.300 -0.019 0.000 0.933 204 R CA 0.201 56.292 56.100 -0.015 0.000 1.054 204 R CB -0.925 29.372 30.300 -0.005 0.000 0.985 204 R HN 0.403 nan 8.270 nan 0.000 0.489 205 T N 2.399 116.944 114.554 -0.014 0.000 2.908 205 T HA 0.047 4.394 4.350 -0.005 0.000 0.301 205 T C 0.588 175.277 174.700 -0.017 0.000 1.019 205 T CA 0.217 62.309 62.100 -0.013 0.000 1.152 205 T CB 0.558 69.430 68.868 0.006 0.000 0.966 205 T HN 0.070 nan 8.240 nan 0.000 0.540 206 R N 3.403 123.888 120.500 -0.025 0.000 2.404 206 R HA 0.137 4.474 4.340 -0.005 0.000 0.315 206 R C 0.613 176.901 176.300 -0.019 0.000 1.032 206 R CA -0.175 55.910 56.100 -0.024 0.000 0.992 206 R CB 0.246 30.528 30.300 -0.029 0.000 0.959 206 R HN 0.524 nan 8.270 nan 0.000 0.428 207 M N 1.017 120.607 119.600 -0.016 0.000 2.367 207 M HA 0.002 4.479 4.480 -0.005 0.000 0.256 207 M C 0.187 176.480 176.300 -0.011 0.000 1.091 207 M CA 0.294 55.588 55.300 -0.010 0.000 1.049 207 M CB 0.665 33.263 32.600 -0.003 0.000 1.406 207 M HN 0.582 nan 8.290 nan 0.000 0.498 208 T N 0.145 114.692 114.554 -0.013 0.000 2.906 208 T HA 0.091 4.438 4.350 -0.005 0.000 0.320 208 T C -0.024 174.669 174.700 -0.012 0.000 1.088 208 T CA -0.107 61.987 62.100 -0.010 0.000 1.120 208 T CB 0.365 69.229 68.868 -0.006 0.000 1.000 208 T HN 0.339 nan 8.240 nan 0.000 0.550 209 E N 1.687 121.880 120.200 -0.013 0.000 2.207 209 E HA 0.371 4.718 4.350 -0.005 0.000 0.250 209 E C -0.052 176.535 176.600 -0.022 0.000 0.890 209 E CA -0.793 55.595 56.400 -0.020 0.000 0.749 209 E CB 1.320 31.007 29.700 -0.021 0.000 1.193 209 E HN 0.865 nan 8.360 nan 0.000 0.423 210 T N -1.975 112.566 114.554 -0.021 0.000 2.949 210 T HA 0.318 4.665 4.350 -0.005 0.000 0.287 210 T C 1.079 175.736 174.700 -0.072 0.000 1.034 210 T CA -0.739 61.350 62.100 -0.018 0.000 1.018 210 T CB 1.562 70.445 68.868 0.025 0.000 1.135 210 T HN 0.065 nan 8.240 nan 0.000 0.532 211 V N -0.408 119.426 119.914 -0.132 0.000 2.407 211 V HA 0.199 4.315 4.120 -0.005 0.000 0.245 211 V C 0.239 176.032 176.094 -0.502 0.000 1.041 211 V CA 0.979 63.040 62.300 -0.399 0.000 1.040 211 V CB -0.710 30.737 31.823 -0.627 0.000 0.671 211 V HN 0.755 nan 8.190 nan 0.000 0.455 212 F N -0.411 119.538 119.950 -0.003 0.000 2.450 212 F HA 0.758 5.282 4.527 -0.006 0.000 0.332 212 F C 0.181 175.979 175.800 -0.003 0.000 1.093 212 F CA -0.574 57.424 58.000 -0.002 0.000 1.003 212 F CB 1.361 40.360 39.000 -0.003 0.000 1.151 212 F HN -0.041 nan 8.300 nan 0.000 0.474 213 A N 2.340 125.270 122.820 0.183 0.000 2.475 213 A HA 0.841 5.158 4.320 -0.005 0.000 0.301 213 A C -0.934 176.704 177.584 0.090 0.000 1.059 213 A CA -0.507 51.590 52.037 0.100 0.000 0.710 213 A CB 1.811 20.842 19.000 0.051 0.000 1.288 213 A HN 0.763 nan 8.150 nan 0.000 0.408 224 D N 4.945 125.061 120.400 -0.473 0.000 2.428 224 D HA 0.543 5.179 4.640 -0.005 0.000 0.221 224 D C 0.951 176.719 176.300 -0.887 0.000 1.123 224 D CA 0.542 54.244 54.000 -0.497 0.000 0.869 224 D CB 1.691 42.346 40.800 -0.243 0.000 1.032 224 D HN 0.661 nan 8.370 nan 0.000 0.506 225 A N 4.693 126.972 122.820 -0.903 0.000 2.019 225 A HA -0.144 4.173 4.320 -0.005 0.000 0.219 225 A C 1.764 179.161 177.584 -0.313 0.000 1.164 225 A CA 0.969 52.581 52.037 -0.710 0.000 0.644 225 A CB -0.306 18.534 19.000 -0.267 0.000 0.805 225 A HN 0.621 nan 8.150 nan 0.000 0.449 226 M N -0.226 119.235 119.600 -0.232 0.000 2.561 226 M HA 0.245 4.721 4.480 -0.005 0.000 0.238 226 M C 1.042 177.282 176.300 -0.101 0.000 1.131 226 M CA -0.191 55.036 55.300 -0.120 0.000 1.046 226 M CB -1.618 30.932 32.600 -0.084 0.000 1.532 226 M HN 0.365 nan 8.290 nan 0.000 0.497 227 A N 2.676 125.413 122.820 -0.137 0.000 2.498 227 A HA 0.245 4.561 4.320 -0.005 0.000 0.239 227 A C -1.049 176.513 177.584 -0.037 0.000 1.068 227 A CA -0.862 51.127 52.037 -0.080 0.000 0.766 227 A CB -0.251 18.701 19.000 -0.080 0.000 1.003 227 A HN 0.185 nan 8.150 nan 0.000 0.497 228 P HA -0.139 nan 4.420 nan 0.000 0.220 228 P C 0.583 177.884 177.300 0.002 0.000 1.148 228 P CA 1.208 64.296 63.100 -0.020 0.000 0.803 228 P CB 0.173 31.846 31.700 -0.044 0.000 0.782 229 E N -0.165 120.043 120.200 0.013 0.000 2.333 229 E HA -0.121 4.226 4.350 -0.005 0.000 0.198 229 E C 1.663 178.306 176.600 0.070 0.000 1.007 229 E CA 0.681 57.106 56.400 0.042 0.000 0.845 229 E CB -0.851 28.875 29.700 0.042 0.000 0.766 229 E HN 0.299 nan 8.360 nan 0.000 0.507 230 N N -0.450 118.294 118.700 0.073 0.000 2.457 230 N HA -0.050 4.687 4.740 -0.005 0.000 0.180 230 N C 1.337 176.904 175.510 0.096 0.000 1.050 230 N CA 0.448 53.562 53.050 0.107 0.000 0.906 230 N CB 0.283 38.845 38.487 0.126 0.000 0.968 230 N HN 0.090 nan 8.380 nan 0.000 0.445 231 V N 0.359 120.335 119.914 0.103 0.000 2.649 231 V HA -0.055 4.062 4.120 -0.005 0.000 0.248 231 V C 2.024 178.223 176.094 0.174 0.000 1.054 231 V CA 1.069 63.454 62.300 0.142 0.000 1.073 231 V CB -0.370 31.557 31.823 0.174 0.000 0.699 231 V HN 0.204 nan 8.190 nan 0.000 0.463 232 S N 0.348 116.169 115.700 0.202 0.000 2.382 232 S HA -0.104 4.362 4.470 -0.005 0.000 0.228 232 S C -0.194 174.403 174.600 -0.004 0.000 1.027 232 S CA 1.597 59.916 58.200 0.198 0.000 0.991 232 S CB -1.205 62.141 63.200 0.244 0.000 0.823 232 S HN 0.484 nan 8.310 nan 0.000 0.469 233 P HA -0.108 nan 4.420 nan 0.000 0.216 233 P C 1.620 178.888 177.300 -0.053 0.000 1.153 233 P CA 0.724 63.792 63.100 -0.053 0.000 0.858 233 P CB -0.041 31.639 31.700 -0.033 0.000 0.789 234 L N -0.782 120.414 121.223 -0.045 0.000 2.093 234 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 234 L C 2.067 178.927 176.870 -0.016 0.000 1.085 234 L CA 1.724 56.533 54.840 -0.052 0.000 0.755 234 L CB -1.072 40.902 42.059 -0.142 0.000 0.904 234 L HN -0.193 nan 8.230 nan 0.000 0.435 235 V N -1.217 118.659 119.914 -0.063 0.000 2.295 235 V HA -0.279 3.838 4.120 -0.005 0.000 0.246 235 V C 2.504 178.517 176.094 -0.136 0.000 1.049 235 V CA 1.706 63.962 62.300 -0.074 0.000 1.024 235 V CB -0.724 30.968 31.823 -0.219 0.000 0.648 235 V HN 0.336 nan 8.190 nan 0.000 0.447 236 V N -1.075 118.570 119.914 -0.448 0.000 2.287 236 V HA -0.311 3.806 4.120 -0.005 0.000 0.248 236 V C 2.046 177.997 176.094 -0.239 0.000 1.053 236 V CA 2.527 64.381 62.300 -0.743 0.000 1.027 236 V CB -0.815 30.575 31.823 -0.722 0.000 0.646 236 V HN 0.782 nan 8.190 nan 0.000 0.447 237 W N 0.441 121.604 121.300 -0.228 0.000 2.358 237 W HA -0.166 4.491 4.660 -0.005 0.000 0.303 237 W C 2.185 178.649 176.519 -0.092 0.000 1.208 237 W CA 1.648 58.906 57.345 -0.145 0.000 1.274 237 W CB -0.287 29.083 29.460 -0.150 0.000 1.138 237 W HN 0.151 nan 8.180 nan 0.000 0.515 238 L N 0.275 121.469 121.223 -0.048 0.000 2.127 238 L HA -0.120 4.217 4.340 -0.005 0.000 0.211 238 L C 2.553 179.287 176.870 -0.227 0.000 1.089 238 L CA 1.412 56.144 54.840 -0.180 0.000 0.757 238 L CB -1.387 40.702 42.059 0.050 0.000 0.899 238 L HN 0.216 nan 8.230 nan 0.000 0.434 239 G N -0.786 107.968 108.800 -0.075 0.000 2.679 239 G HA2 -0.110 3.846 3.960 -0.005 0.000 0.212 239 G HA3 -0.110 3.846 3.960 -0.005 0.000 0.212 239 G C 0.787 175.637 174.900 -0.083 0.000 1.137 239 G CA 0.552 45.677 45.100 0.042 0.000 0.787 239 G HN 0.439 nan 8.290 nan 0.000 0.534 240 S N -0.998 114.530 115.700 -0.286 0.000 2.672 240 S HA 0.639 5.106 4.470 -0.005 0.000 0.276 240 S C 1.647 176.059 174.600 -0.313 0.000 1.207 240 S CA 0.209 58.232 58.200 -0.295 0.000 1.002 240 S CB 1.796 64.763 63.200 -0.387 0.000 0.998 240 S HN 0.364 nan 8.310 nan 0.000 0.542 241 A N 0.556 123.251 122.820 -0.208 0.000 1.940 241 A HA -0.127 4.189 4.320 -0.005 0.000 0.219 241 A C 2.050 179.513 177.584 -0.203 0.000 1.176 241 A CA 1.853 53.787 52.037 -0.171 0.000 0.631 241 A CB -1.226 17.714 19.000 -0.100 0.000 0.814 241 A HN 1.017 nan 8.150 nan 0.000 0.446 242 E N -0.229 119.826 120.200 -0.241 0.000 2.268 242 E HA -0.024 4.323 4.350 -0.005 0.000 0.195 242 E C 1.466 177.905 176.600 -0.269 0.000 0.995 242 E CA 0.715 57.020 56.400 -0.158 0.000 0.836 242 E CB -0.177 29.532 29.700 0.014 0.000 0.763 242 E HN 0.543 nan 8.360 nan 0.000 0.491 243 A N 0.109 122.532 122.820 -0.661 0.000 2.370 243 A HA 0.227 4.543 4.320 -0.005 0.000 0.238 243 A C 1.974 179.377 177.584 -0.302 0.000 1.289 243 A CA 0.572 52.149 52.037 -0.767 0.000 0.885 243 A CB -0.596 17.595 19.000 -1.350 0.000 0.961 243 A HN 0.320 nan 8.150 nan 0.000 0.499 244 R N 0.446 120.825 120.500 -0.201 0.000 2.170 244 R HA -0.165 4.171 4.340 -0.005 0.000 0.242 244 R C 1.004 177.260 176.300 -0.073 0.000 1.145 244 R CA 1.969 57.990 56.100 -0.131 0.000 0.984 244 R CB -0.951 29.287 30.300 -0.103 0.000 0.869 244 R HN 0.550 nan 8.270 nan 0.000 0.455 245 D N -0.752 119.635 120.400 -0.022 0.000 2.363 245 D HA 0.174 4.811 4.640 -0.005 0.000 0.214 245 D C -0.738 175.595 176.300 0.054 0.000 1.093 245 D CA 0.168 54.177 54.000 0.015 0.000 0.837 245 D CB 0.731 41.554 40.800 0.038 0.000 0.948 245 D HN 0.230 nan 8.370 nan 0.000 0.507 246 V N 0.769 120.725 119.914 0.071 0.000 2.328 246 V HA 0.424 4.541 4.120 -0.005 0.000 0.278 246 V C 0.249 176.394 176.094 0.085 0.000 1.021 246 V CA -0.181 62.205 62.300 0.143 0.000 0.838 246 V CB 1.745 33.749 31.823 0.303 0.000 0.999 246 V HN -0.087 nan 8.190 nan 0.000 0.447 247 T N 2.905 117.496 114.554 0.061 0.000 2.923 247 T HA 0.599 4.946 4.350 -0.005 0.000 0.311 247 T C 0.531 175.238 174.700 0.013 0.000 1.183 247 T CA 0.602 62.717 62.100 0.024 0.000 1.020 247 T CB 1.466 70.322 68.868 -0.021 0.000 1.165 247 T HN 1.473 nan 8.240 nan 0.000 0.482 248 G N 2.917 111.721 108.800 0.007 0.000 2.160 248 G HA2 -0.166 3.790 3.960 -0.005 0.000 0.251 248 G HA3 -0.166 3.790 3.960 -0.005 0.000 0.251 248 G C -0.166 174.706 174.900 -0.047 0.000 1.008 248 G CA 0.143 45.236 45.100 -0.011 0.000 0.724 248 G HN 0.645 nan 8.290 nan 0.000 0.514 249 K N -0.057 120.302 120.400 -0.068 0.000 2.138 249 K HA 0.698 5.014 4.320 -0.005 0.000 0.263 249 K C -0.093 176.327 176.600 -0.300 0.000 0.965 249 K CA -0.811 55.313 56.287 -0.271 0.000 0.868 249 K CB 2.520 34.742 32.500 -0.464 0.000 1.083 249 K HN 0.129 nan 8.250 nan 0.000 0.443 250 V N 3.906 123.587 119.914 -0.390 0.000 2.409 250 V HA 0.418 4.534 4.120 -0.005 0.000 0.291 250 V C -0.845 175.042 176.094 -0.345 0.000 1.020 250 V CA -0.756 61.407 62.300 -0.227 0.000 0.848 250 V CB 0.440 32.207 31.823 -0.094 0.000 0.990 250 V HN 0.506 nan 8.190 nan 0.000 0.430 251 F N 2.331 122.313 119.950 0.053 0.000 2.444 251 F HA 0.492 5.015 4.527 -0.006 0.000 0.342 251 F C 0.676 176.506 175.800 0.050 0.000 1.121 251 F CA -0.625 57.405 58.000 0.049 0.000 0.997 251 F CB 1.508 40.542 39.000 0.057 0.000 1.130 251 F HN 0.432 nan 8.300 nan 0.000 0.454 252 E N 2.866 123.195 120.200 0.214 0.000 2.259 252 E HA 0.519 4.866 4.350 -0.005 0.000 0.281 252 E C -0.917 175.772 176.600 0.148 0.000 1.027 252 E CA -0.674 55.815 56.400 0.148 0.000 0.838 252 E CB 1.856 31.620 29.700 0.107 0.000 1.066 252 E HN 0.452 nan 8.360 nan 0.000 0.401 253 V N 0.039 120.025 119.914 0.121 0.000 2.841 253 V HA 0.700 4.817 4.120 -0.005 0.000 0.310 253 V C -0.722 175.421 176.094 0.082 0.000 1.090 253 V CA -0.785 61.576 62.300 0.101 0.000 0.930 253 V CB 1.986 33.870 31.823 0.102 0.000 1.014 253 V HN 0.818 nan 8.190 nan 0.000 0.425 254 E N 2.322 122.568 120.200 0.076 0.000 2.481 254 E HA 0.516 4.862 4.350 -0.005 0.000 0.301 254 E C 0.359 177.011 176.600 0.087 0.000 0.948 254 E CA 0.212 56.651 56.400 0.065 0.000 0.804 254 E CB 1.702 31.433 29.700 0.053 0.000 1.265 254 E HN 1.988 nan 8.360 nan 0.000 0.406 255 G N 3.080 111.935 108.800 0.092 0.000 2.629 255 G HA2 -0.396 3.561 3.960 -0.005 0.000 0.313 255 G HA3 -0.396 3.561 3.960 -0.005 0.000 0.313 255 G C 0.771 175.840 174.900 0.282 0.000 1.217 255 G CA 0.332 45.559 45.100 0.211 0.000 0.994 255 G HN 1.000 nan 8.290 nan 0.000 0.549 256 G N 0.391 109.363 108.800 0.286 0.000 3.141 256 G HA2 0.421 4.377 3.960 -0.005 0.000 0.218 256 G HA3 0.421 4.377 3.960 -0.005 0.000 0.218 256 G C 0.600 175.535 174.900 0.059 0.000 1.170 256 G CA 0.880 46.047 45.100 0.111 0.000 0.769 256 G HN 0.645 nan 8.290 nan 0.000 0.546 257 K N 0.536 120.983 120.400 0.078 0.000 2.183 257 K HA 0.573 4.889 4.320 -0.005 0.000 0.274 257 K C -0.882 175.748 176.600 0.051 0.000 1.009 257 K CA -0.277 56.043 56.287 0.056 0.000 0.888 257 K CB 2.054 34.593 32.500 0.066 0.000 1.078 257 K HN 0.025 nan 8.250 nan 0.000 0.459 258 I N 2.740 123.333 120.570 0.039 0.000 2.466 258 I HA 0.367 4.533 4.170 -0.005 0.000 0.289 258 I C -0.482 175.696 176.117 0.101 0.000 1.026 258 I CA -0.755 60.583 61.300 0.063 0.000 1.078 258 I CB 1.927 39.925 38.000 -0.004 0.000 1.249 258 I HN 0.467 nan 8.210 nan 0.000 0.429 259 R N 5.367 125.956 120.500 0.148 0.000 2.561 259 R HA 0.648 4.985 4.340 -0.005 0.000 0.297 259 R C -1.525 174.868 176.300 0.157 0.000 0.969 259 R CA -0.603 55.572 56.100 0.125 0.000 0.879 259 R CB 2.033 32.383 30.300 0.083 0.000 1.178 259 R HN 0.424 nan 8.270 nan 0.000 0.445 260 V N 3.896 123.869 119.914 0.099 0.000 2.470 260 V HA 0.301 4.418 4.120 -0.005 0.000 0.276 260 V C 0.481 176.543 176.094 -0.054 0.000 1.040 260 V CA -0.374 61.912 62.300 -0.023 0.000 1.008 260 V CB 1.011 32.804 31.823 -0.049 0.000 0.990 260 V HN 0.898 nan 8.190 nan 0.000 0.477 261 A N 5.017 127.780 122.820 -0.096 0.000 2.366 261 A HA 0.480 4.797 4.320 -0.005 0.000 0.272 261 A C 0.163 177.688 177.584 -0.099 0.000 1.135 261 A CA -0.429 51.563 52.037 -0.074 0.000 0.804 261 A CB 0.114 19.079 19.000 -0.057 0.000 1.064 261 A HN 0.869 nan 8.150 nan 0.000 0.499 262 E N 1.670 121.818 120.200 -0.087 0.000 2.156 262 E HA 0.455 4.801 4.350 -0.005 0.000 0.279 262 E C 0.705 177.245 176.600 -0.100 0.000 0.965 262 E CA -0.422 55.926 56.400 -0.086 0.000 0.789 262 E CB 1.630 31.287 29.700 -0.073 0.000 1.098 262 E HN 0.810 nan 8.360 nan 0.000 0.397 263 G N 2.099 110.858 108.800 -0.068 0.000 2.653 263 G HA2 0.010 3.967 3.960 -0.005 0.000 0.265 263 G HA3 0.010 3.967 3.960 -0.005 0.000 0.265 263 G C -0.785 174.105 174.900 -0.017 0.000 1.237 263 G CA -0.613 44.469 45.100 -0.030 0.000 0.946 263 G HN 0.482 nan 8.290 nan 0.000 0.522 264 W N -0.413 120.857 121.300 -0.051 0.000 2.257 264 W HA 0.412 5.070 4.660 -0.003 0.000 0.337 264 W C 0.613 177.068 176.519 -0.106 0.000 1.321 264 W CA 0.872 58.185 57.345 -0.052 0.000 1.267 264 W CB 0.463 29.904 29.460 -0.031 0.000 1.187 264 W HN 0.601 nan 8.180 nan 0.000 0.565 265 A N 2.534 125.449 122.820 0.158 0.000 2.386 265 A HA 0.566 4.883 4.320 -0.005 0.000 0.308 265 A C -1.332 176.285 177.584 0.054 0.000 1.128 265 A CA -0.903 51.129 52.037 -0.008 0.000 0.789 265 A CB 0.876 19.875 19.000 -0.003 0.000 1.325 265 A HN 0.554 nan 8.150 nan 0.000 0.437 266 H N 0.762 119.888 119.070 0.094 0.000 2.782 266 H HA 0.425 4.977 4.556 -0.006 0.000 0.285 266 H C 0.978 176.346 175.328 0.066 0.000 1.093 266 H CA 0.341 56.437 56.048 0.079 0.000 1.410 266 H CB 0.636 30.432 29.762 0.056 0.000 1.439 266 H HN 0.850 nan 8.280 nan 0.000 0.469 267 G N 3.688 112.605 108.800 0.195 0.000 2.531 267 G HA2 0.229 4.186 3.960 -0.005 0.000 0.253 267 G HA3 0.229 4.186 3.960 -0.005 0.000 0.253 267 G C -1.835 173.121 174.900 0.094 0.000 1.439 267 G CA -0.972 44.199 45.100 0.120 0.000 1.056 267 G HN 0.415 nan 8.290 nan 0.000 0.555 268 P HA 0.177 nan 4.420 nan 0.000 0.268 268 P C -0.795 176.534 177.300 0.049 0.000 1.205 268 P CA 0.143 63.273 63.100 0.050 0.000 0.771 268 P CB 1.141 32.863 31.700 0.038 0.000 0.858 269 Q N 1.502 121.330 119.800 0.047 0.000 2.397 269 Q HA 0.672 5.009 4.340 -0.005 0.000 0.275 269 Q C -1.780 174.261 176.000 0.069 0.000 1.090 269 Q CA -0.933 54.900 55.803 0.051 0.000 0.809 269 Q CB 1.983 30.742 28.738 0.035 0.000 1.362 269 Q HN 0.394 nan 8.270 nan 0.000 0.431 270 I N 1.965 122.599 120.570 0.106 0.000 2.646 270 I HA 0.499 4.665 4.170 -0.005 0.000 0.299 270 I C -1.839 174.418 176.117 0.233 0.000 1.036 270 I CA -0.286 61.114 61.300 0.166 0.000 1.074 270 I CB 2.198 40.318 38.000 0.200 0.000 1.258 270 I HN 0.684 nan 8.210 nan 0.000 0.430 271 D N 5.343 125.854 120.400 0.185 0.000 2.575 271 D HA 0.249 4.886 4.640 -0.005 0.000 0.250 271 D C 0.123 176.400 176.300 -0.038 0.000 1.279 271 D CA -0.382 53.680 54.000 0.103 0.000 0.925 271 D CB 1.685 42.507 40.800 0.037 0.000 1.261 271 D HN 0.585 nan 8.370 nan 0.000 0.567 272 K N 2.236 122.454 120.400 -0.304 0.000 2.217 272 K HA 0.047 4.363 4.320 -0.005 0.000 0.202 272 K C 1.181 177.561 176.600 -0.367 0.000 1.051 272 K CA 1.055 56.966 56.287 -0.627 0.000 0.952 272 K CB -0.138 31.430 32.500 -1.553 0.000 0.736 272 K HN 0.667 nan 8.250 nan 0.000 0.453 273 G N 0.002 108.639 108.800 -0.272 0.000 2.179 273 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.257 273 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.257 273 G C -0.036 174.746 174.900 -0.197 0.000 1.010 273 G CA 0.515 45.508 45.100 -0.180 0.000 0.736 273 G HN 0.720 nan 8.290 nan 0.000 0.513 274 A N -2.365 120.280 122.820 -0.291 0.000 2.540 274 A HA 1.022 5.339 4.320 -0.005 0.000 0.291 274 A C 0.037 177.428 177.584 -0.323 0.000 1.083 274 A CA 0.659 52.548 52.037 -0.246 0.000 0.650 274 A CB 0.015 18.887 19.000 -0.212 0.000 1.292 274 A HN 1.997 nan 8.150 nan 0.000 0.435 275 R N -0.345 120.039 120.500 -0.194 0.000 2.489 275 R HA 0.428 4.765 4.340 -0.005 0.000 0.287 275 R C -0.295 175.925 176.300 -0.133 0.000 1.053 275 R CA 0.249 56.270 56.100 -0.131 0.000 1.036 275 R CB -0.582 29.700 30.300 -0.031 0.000 0.966 275 R HN 0.805 nan 8.270 nan 0.000 0.432 276 W N 1.276 122.574 121.300 -0.004 0.000 2.181 276 W HA 0.158 4.816 4.660 -0.003 0.000 0.335 276 W C 0.690 177.208 176.519 -0.002 0.000 1.310 276 W CA 0.005 57.348 57.345 -0.003 0.000 1.226 276 W CB 0.828 30.286 29.460 -0.002 0.000 1.155 276 W HN 0.670 nan 8.180 nan 0.000 0.565 277 D N 4.517 125.086 120.400 0.282 0.000 2.277 277 D HA 0.101 4.738 4.640 -0.005 0.000 0.249 277 D C -1.105 175.290 176.300 0.158 0.000 1.134 277 D CA -2.262 51.837 54.000 0.166 0.000 0.863 277 D CB 1.560 42.432 40.800 0.121 0.000 1.143 277 D HN 0.037 nan 8.370 nan 0.000 0.458 278 P HA -0.120 nan 4.420 nan 0.000 0.220 278 P C 0.977 178.292 177.300 0.025 0.000 1.148 278 P CA 0.847 63.975 63.100 0.047 0.000 0.803 278 P CB 0.091 31.809 31.700 0.031 0.000 0.782 279 A N 1.061 123.904 122.820 0.038 0.000 2.070 279 A HA -0.180 4.137 4.320 -0.005 0.000 0.220 279 A C 2.042 179.642 177.584 0.027 0.000 1.159 279 A CA 1.543 53.596 52.037 0.027 0.000 0.656 279 A CB -1.069 17.949 19.000 0.030 0.000 0.800 279 A HN 0.465 nan 8.150 nan 0.000 0.453 280 E N -0.556 119.674 120.200 0.051 0.000 2.474 280 E HA 0.171 4.518 4.350 -0.005 0.000 0.195 280 E C 1.291 177.890 176.600 -0.001 0.000 1.039 280 E CA -0.120 56.316 56.400 0.060 0.000 0.881 280 E CB -0.208 29.576 29.700 0.140 0.000 0.970 280 E HN 0.539 nan 8.360 nan 0.000 0.486 281 L N 0.987 122.168 121.223 -0.069 0.000 2.395 281 L HA 0.108 4.445 4.340 -0.005 0.000 0.218 281 L C 2.359 179.136 176.870 -0.157 0.000 1.130 281 L CA 0.639 55.357 54.840 -0.203 0.000 0.826 281 L CB -0.247 41.653 42.059 -0.264 0.000 0.941 281 L HN 0.340 nan 8.230 nan 0.000 0.451 282 G N 1.505 110.254 108.800 -0.085 0.000 2.514 282 G HA2 -0.224 3.732 3.960 -0.005 0.000 0.217 282 G HA3 -0.224 3.732 3.960 -0.005 0.000 0.217 282 G C -0.665 174.197 174.900 -0.062 0.000 1.198 282 G CA 0.751 45.812 45.100 -0.065 0.000 0.780 282 G HN 0.305 nan 8.290 nan 0.000 0.565 283 P HA 0.010 nan 4.420 nan 0.000 0.218 283 P C 2.068 179.338 177.300 -0.049 0.000 1.149 283 P CA 0.517 63.597 63.100 -0.032 0.000 0.817 283 P CB -0.027 31.668 31.700 -0.008 0.000 0.785 284 V N -0.505 119.353 119.914 -0.093 0.000 2.270 284 V HA -0.183 3.934 4.120 -0.005 0.000 0.245 284 V C 2.445 178.449 176.094 -0.149 0.000 1.043 284 V CA 1.700 63.912 62.300 -0.145 0.000 1.014 284 V CB -1.150 30.464 31.823 -0.349 0.000 0.645 284 V HN -0.046 nan 8.190 nan 0.000 0.447 285 V N 0.354 120.167 119.914 -0.169 0.000 2.343 285 V HA -0.251 3.866 4.120 -0.005 0.000 0.247 285 V C 2.724 178.775 176.094 -0.071 0.000 1.051 285 V CA 1.936 64.161 62.300 -0.125 0.000 1.036 285 V CB -1.187 30.561 31.823 -0.125 0.000 0.654 285 V HN 0.552 nan 8.190 nan 0.000 0.451 286 A N 0.612 123.396 122.820 -0.059 0.000 1.883 286 A HA -0.358 3.959 4.320 -0.005 0.000 0.217 286 A C 2.052 179.620 177.584 -0.025 0.000 1.186 286 A CA 2.470 54.486 52.037 -0.035 0.000 0.624 286 A CB -0.861 18.122 19.000 -0.028 0.000 0.822 286 A HN 0.698 nan 8.150 nan 0.000 0.444 287 D N -0.484 119.901 120.400 -0.025 0.000 2.104 287 D HA -0.164 4.472 4.640 -0.005 0.000 0.194 287 D C 1.837 178.132 176.300 -0.008 0.000 0.994 287 D CA 1.526 55.519 54.000 -0.011 0.000 0.830 287 D CB -0.224 40.575 40.800 -0.003 0.000 0.959 287 D HN 0.422 nan 8.370 nan 0.000 0.452 288 L N -0.117 121.095 121.223 -0.019 0.000 2.017 288 L HA -0.134 4.203 4.340 -0.005 0.000 0.208 288 L C 2.656 179.525 176.870 -0.002 0.000 1.073 288 L CA 0.851 55.686 54.840 -0.009 0.000 0.745 288 L CB -0.406 41.639 42.059 -0.024 0.000 0.894 288 L HN 0.258 nan 8.230 nan 0.000 0.432 289 L N -0.718 120.499 121.223 -0.010 0.000 2.131 289 L HA -0.130 4.206 4.340 -0.005 0.000 0.210 289 L C 2.580 179.449 176.870 -0.001 0.000 1.092 289 L CA 1.165 56.002 54.840 -0.003 0.000 0.759 289 L CB -1.075 40.979 42.059 -0.009 0.000 0.903 289 L HN 0.334 nan 8.230 nan 0.000 0.435 290 G N -0.095 108.703 108.800 -0.004 0.000 2.470 290 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.220 290 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.220 290 G C 1.647 176.548 174.900 0.003 0.000 1.121 290 G CA 0.463 45.562 45.100 -0.001 0.000 0.766 290 G HN 0.345 nan 8.290 nan 0.000 0.553 291 K N 0.010 120.414 120.400 0.006 0.000 2.353 291 K HA 0.397 4.714 4.320 -0.005 0.000 0.195 291 K C 1.016 177.624 176.600 0.014 0.000 1.031 291 K CA -0.032 56.262 56.287 0.011 0.000 1.079 291 K CB 0.813 33.322 32.500 0.016 0.000 0.857 291 K HN 0.256 nan 8.250 nan 0.000 0.535 292 A N 1.722 124.550 122.820 0.013 0.000 2.322 292 A HA 0.519 4.835 4.320 -0.005 0.000 0.269 292 A C 0.294 177.882 177.584 0.008 0.000 1.094 292 A CA -0.401 51.647 52.037 0.018 0.000 0.807 292 A CB 0.176 19.190 19.000 0.023 0.000 1.047 292 A HN 0.398 nan 8.150 nan 0.000 0.487 293 R N 2.270 122.773 120.500 0.005 0.000 2.489 293 R HA 0.472 4.808 4.340 -0.005 0.000 0.287 293 R C -2.437 173.852 176.300 -0.019 0.000 1.053 293 R CA -1.009 55.085 56.100 -0.009 0.000 1.036 293 R CB -1.435 28.856 30.300 -0.016 0.000 0.966 293 R HN 0.740 nan 8.270 nan 0.000 0.432 294 P HA 0.170 nan 4.420 nan 0.000 0.265 294 P C -2.202 175.067 177.300 -0.051 0.000 1.193 294 P CA -0.696 62.385 63.100 -0.032 0.000 0.765 294 P CB 0.198 31.879 31.700 -0.032 0.000 0.823 295 P HA 0.041 nan 4.420 nan 0.000 0.269 295 P C -0.678 176.561 177.300 -0.100 0.000 1.209 295 P CA -0.161 62.887 63.100 -0.086 0.000 0.776 295 P CB 0.300 31.958 31.700 -0.070 0.000 0.876 296 V N 4.992 124.828 119.914 -0.130 0.000 2.529 296 V HA 0.105 4.221 4.120 -0.005 0.000 0.292 296 V C -1.409 174.587 176.094 -0.163 0.000 1.028 296 V CA -0.862 61.350 62.300 -0.147 0.000 1.074 296 V CB -0.157 31.572 31.823 -0.157 0.000 0.958 296 V HN 0.675 nan 8.190 nan 0.000 0.481 297 P HA 0.191 nan 4.420 nan 0.000 0.274 297 P C -0.405 176.769 177.300 -0.209 0.000 1.246 297 P CA -0.301 62.704 63.100 -0.159 0.000 0.795 297 P CB 0.671 32.284 31.700 -0.144 0.000 1.006 298 V N 1.954 121.801 119.914 -0.111 0.000 2.655 298 V HA -0.076 4.041 4.120 -0.005 0.000 0.300 298 V C 0.442 176.493 176.094 -0.072 0.000 1.044 298 V CA 0.241 62.514 62.300 -0.045 0.000 1.095 298 V CB -1.171 30.665 31.823 0.022 0.000 0.952 298 V HN 0.346 nan 8.190 nan 0.000 0.485 299 Y N 2.836 123.145 120.300 0.015 0.000 2.610 299 Y HA 0.367 4.917 4.550 -0.000 0.000 0.332 299 Y C 1.554 177.463 175.900 0.016 0.000 1.201 299 Y CA 1.505 59.614 58.100 0.016 0.000 1.465 299 Y CB 0.290 38.765 38.460 0.025 0.000 1.283 299 Y HN 0.956 nan 8.280 nan 0.000 0.563 300 G N 1.160 110.045 108.800 0.141 0.000 2.162 300 G HA2 -0.226 3.731 3.960 -0.005 0.000 0.260 300 G HA3 -0.226 3.731 3.960 -0.005 0.000 0.260 300 G C 0.365 175.293 174.900 0.047 0.000 0.976 300 G CA -0.048 45.103 45.100 0.086 0.000 0.655 300 G HN 1.011 nan 8.290 nan 0.000 0.533 301 A N 0.000 122.836 122.820 0.026 0.000 2.254 301 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 301 A CA 0.000 52.043 52.037 0.011 0.000 0.836 301 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 301 A HN 0.000 nan 8.150 nan 0.000 0.486