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 2qq5_1_A DATA FIRST_RESID 3 DATA SEQUENCE APMNGQVCVV TGASRGIGRG IALQLCKAGA TVYITGRHLD TLRVVAQEAQ DATA SEQUENCE SLGGQCVPVV CDSSQESEVR SLFEQVDREQ QGRLDVLVNN AYAGVQTILN DATA SEQUENCE TRNKAFWETP ASMWDDINNV GLRGHYFCSV YGARLMVPAG QGLIVVISSP DATA SEQUENCE GSLQYMFNVP YGVGKAACDK LAADCAHELR RHGVSCVSLW PGIVQTELLX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XSSAETTELS GKCVVALATD PNILSLSGKV DATA SEQUENCE LPSCDLARRY 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.580 177.584 -0.006 0.000 1.274 3 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 3 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 4 P HA -0.081 nan 4.420 nan 0.000 0.218 4 P C 0.929 178.223 177.300 -0.010 0.000 1.148 4 P CA 1.428 64.522 63.100 -0.011 0.000 0.822 4 P CB 0.130 31.818 31.700 -0.019 0.000 0.784 5 M N -2.050 117.545 119.600 -0.010 0.000 2.576 5 M HA 0.140 4.620 4.480 -0.001 0.000 0.322 5 M C 0.205 176.505 176.300 -0.001 0.000 1.184 5 M CA -0.581 54.716 55.300 -0.005 0.000 0.967 5 M CB -0.402 32.193 32.600 -0.008 0.000 1.372 5 M HN -0.181 nan 8.290 nan 0.000 0.509 6 N N 1.277 119.976 118.700 -0.001 0.000 2.292 6 N HA 0.044 4.783 4.740 -0.001 0.000 0.258 6 N C 1.185 176.699 175.510 0.006 0.000 1.261 6 N CA 2.268 55.319 53.050 0.001 0.000 0.845 6 N CB 0.426 38.913 38.487 -0.000 0.000 1.064 6 N HN 0.521 nan 8.380 nan 0.000 0.471 7 G N 1.642 110.447 108.800 0.008 0.000 2.205 7 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.261 7 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.261 7 G C -0.079 174.835 174.900 0.023 0.000 0.980 7 G CA 0.381 45.490 45.100 0.015 0.000 0.632 7 G HN 0.669 nan 8.290 nan 0.000 0.533 8 Q N -0.364 119.449 119.800 0.022 0.000 2.227 8 Q HA 0.629 4.968 4.340 -0.001 0.000 0.245 8 Q C -0.442 175.588 176.000 0.050 0.000 0.926 8 Q CA -0.509 55.313 55.803 0.032 0.000 0.895 8 Q CB 2.506 31.258 28.738 0.024 0.000 1.230 8 Q HN 0.198 nan 8.270 nan 0.000 0.450 9 V N 1.429 121.385 119.914 0.070 0.000 2.487 9 V HA 0.384 4.503 4.120 -0.001 0.000 0.298 9 V C -0.602 175.565 176.094 0.121 0.000 1.028 9 V CA -0.622 61.749 62.300 0.118 0.000 0.860 9 V CB 1.576 33.481 31.823 0.136 0.000 0.991 9 V HN 0.896 nan 8.190 nan 0.000 0.427 10 C N 4.074 123.464 119.300 0.150 0.000 2.707 10 C HA 0.833 5.293 4.460 -0.001 0.000 0.313 10 C C -0.160 174.939 174.990 0.180 0.000 1.209 10 C CA -0.807 58.289 59.018 0.130 0.000 1.635 10 C CB 1.902 29.692 27.740 0.082 0.000 2.206 10 C HN 0.611 nan 8.230 nan 0.000 0.485 11 V N 2.319 122.313 119.914 0.133 0.000 2.531 11 V HA 0.588 4.707 4.120 -0.001 0.000 0.301 11 V C -0.673 175.479 176.094 0.097 0.000 1.034 11 V CA -0.344 62.020 62.300 0.106 0.000 0.865 11 V CB 1.746 33.582 31.823 0.021 0.000 0.995 11 V HN 0.697 nan 8.190 nan 0.000 0.424 12 V N 4.065 124.030 119.914 0.085 0.000 2.407 12 V HA 0.469 4.588 4.120 -0.001 0.000 0.291 12 V C 0.417 176.561 176.094 0.083 0.000 1.018 12 V CA -0.501 61.847 62.300 0.080 0.000 0.842 12 V CB 2.029 33.894 31.823 0.068 0.000 0.996 12 V HN 1.010 nan 8.190 nan 0.000 0.426 13 T N 0.762 115.374 114.554 0.097 0.000 2.899 13 T HA 0.561 4.911 4.350 -0.001 0.000 0.284 13 T C 1.053 175.821 174.700 0.114 0.000 1.004 13 T CA 0.311 62.471 62.100 0.101 0.000 1.043 13 T CB 1.433 70.380 68.868 0.132 0.000 1.013 13 T HN 1.934 nan 8.240 nan 0.000 0.518 14 G N 0.461 109.319 108.800 0.097 0.000 2.323 14 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.292 14 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.292 14 G C 0.682 175.768 174.900 0.310 0.000 1.040 14 G CA 0.074 45.273 45.100 0.165 0.000 0.942 14 G HN 1.527 nan 8.290 nan 0.000 0.506 15 A N -0.597 122.346 122.820 0.204 0.000 2.275 15 A HA 0.561 4.881 4.320 -0.001 0.000 0.212 15 A C 2.233 179.887 177.584 0.115 0.000 1.201 15 A CA 1.540 53.661 52.037 0.140 0.000 0.843 15 A CB -0.047 19.005 19.000 0.087 0.000 0.873 15 A HN 0.751 nan 8.150 nan 0.000 0.492 16 S N 0.063 115.865 115.700 0.169 0.000 2.453 16 S HA 0.030 4.500 4.470 -0.001 0.000 0.231 16 S C 0.914 175.481 174.600 -0.055 0.000 1.005 16 S CA 1.024 59.269 58.200 0.075 0.000 0.949 16 S CB -0.156 63.132 63.200 0.146 0.000 0.774 16 S HN 0.896 nan 8.310 nan 0.000 0.510 17 R N -1.817 118.602 120.500 -0.135 0.000 2.741 17 R HA 0.583 4.922 4.340 -0.001 0.000 0.274 17 R C 0.465 176.678 176.300 -0.144 0.000 1.029 17 R CA -0.497 55.482 56.100 -0.202 0.000 0.880 17 R CB -0.166 29.910 30.300 -0.373 0.000 1.264 17 R HN 0.065 nan 8.270 nan 0.000 0.465 18 G N 0.835 109.569 108.800 -0.110 0.000 2.566 18 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.280 18 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.280 18 G C 0.672 175.575 174.900 0.005 0.000 1.225 18 G CA 0.229 45.298 45.100 -0.051 0.000 0.966 18 G HN 0.516 nan 8.290 nan 0.000 0.560 19 I N 2.095 122.690 120.570 0.042 0.000 2.163 19 I HA -0.129 4.041 4.170 -0.001 0.000 0.243 19 I C 3.165 179.321 176.117 0.066 0.000 1.085 19 I CA 2.623 63.958 61.300 0.059 0.000 1.347 19 I CB -1.989 36.060 38.000 0.081 0.000 1.044 19 I HN 0.737 nan 8.210 nan 0.000 0.408 20 G N 0.471 109.328 108.800 0.095 0.000 2.418 20 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 20 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 20 G C 1.892 176.833 174.900 0.068 0.000 1.158 20 G CA 0.840 46.000 45.100 0.100 0.000 0.771 20 G HN 0.334 nan 8.290 nan 0.000 0.545 21 R N 0.378 120.908 120.500 0.049 0.000 2.081 21 R HA -0.022 4.318 4.340 -0.001 0.000 0.235 21 R C 2.714 179.025 176.300 0.018 0.000 1.131 21 R CA 1.758 57.873 56.100 0.025 0.000 0.960 21 R CB -0.839 29.461 30.300 -0.001 0.000 0.856 21 R HN 0.288 nan 8.270 nan 0.000 0.436 22 G N 1.181 109.992 108.800 0.018 0.000 2.440 22 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 22 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 22 G C 1.493 176.403 174.900 0.018 0.000 1.154 22 G CA 1.065 46.174 45.100 0.015 0.000 0.767 22 G HN 0.313 nan 8.290 nan 0.000 0.552 23 I N 1.270 121.857 120.570 0.027 0.000 2.202 23 I HA -0.122 4.048 4.170 -0.001 0.000 0.242 23 I C 3.317 179.445 176.117 0.020 0.000 1.091 23 I CA 0.862 62.177 61.300 0.025 0.000 1.368 23 I CB -0.287 37.734 38.000 0.035 0.000 1.058 23 I HN 0.238 nan 8.210 nan 0.000 0.410 24 A N 1.222 124.057 122.820 0.024 0.000 1.892 24 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 24 A C 2.322 179.908 177.584 0.005 0.000 1.188 24 A CA 1.626 53.674 52.037 0.017 0.000 0.631 24 A CB -0.974 18.038 19.000 0.020 0.000 0.822 24 A HN 0.387 nan 8.150 nan 0.000 0.447 25 L N -0.971 120.254 121.223 0.004 0.000 2.017 25 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 25 L C 2.919 179.786 176.870 -0.004 0.000 1.073 25 L CA 1.348 56.186 54.840 -0.003 0.000 0.745 25 L CB -0.590 41.468 42.059 -0.002 0.000 0.894 25 L HN 0.404 nan 8.230 nan 0.000 0.432 26 Q N -0.126 119.673 119.800 -0.002 0.000 2.119 26 Q HA -0.103 4.237 4.340 -0.001 0.000 0.201 26 Q C 2.358 178.352 176.000 -0.010 0.000 0.972 26 Q CA 1.275 57.074 55.803 -0.006 0.000 0.847 26 Q CB -0.251 28.484 28.738 -0.006 0.000 0.903 26 Q HN 0.535 nan 8.270 nan 0.000 0.433 27 L N -0.538 120.682 121.223 -0.006 0.000 2.056 27 L HA -0.201 4.138 4.340 -0.001 0.000 0.207 27 L C 2.590 179.454 176.870 -0.010 0.000 1.078 27 L CA 0.879 55.715 54.840 -0.006 0.000 0.749 27 L CB -0.469 41.593 42.059 0.004 0.000 0.901 27 L HN 0.222 nan 8.230 nan 0.000 0.433 28 C N -0.354 118.939 119.300 -0.012 0.000 2.446 28 C HA -0.168 4.291 4.460 -0.001 0.000 0.277 28 C C 2.856 177.836 174.990 -0.017 0.000 1.275 28 C CA 0.722 59.729 59.018 -0.019 0.000 1.727 28 C CB -0.636 27.090 27.740 -0.024 0.000 2.010 28 C HN 0.443 nan 8.230 nan 0.000 0.486 29 K N 1.135 121.527 120.400 -0.014 0.000 2.152 29 K HA -0.138 4.181 4.320 -0.001 0.000 0.206 29 K C 1.833 178.425 176.600 -0.013 0.000 1.048 29 K CA 1.586 57.865 56.287 -0.013 0.000 0.933 29 K CB -0.214 32.280 32.500 -0.011 0.000 0.721 29 K HN 0.453 nan 8.250 nan 0.000 0.447 30 A N -0.221 122.590 122.820 -0.015 0.000 2.206 30 A HA 0.166 4.485 4.320 -0.001 0.000 0.211 30 A C 1.305 178.882 177.584 -0.013 0.000 1.158 30 A CA 0.948 52.975 52.037 -0.016 0.000 0.761 30 A CB -0.260 18.727 19.000 -0.021 0.000 0.801 30 A HN 0.563 nan 8.150 nan 0.000 0.473 31 G N -2.416 106.376 108.800 -0.013 0.000 2.163 31 G HA2 0.152 4.112 3.960 -0.001 0.000 0.213 31 G HA3 0.152 4.112 3.960 -0.001 0.000 0.213 31 G C 0.408 175.302 174.900 -0.011 0.000 0.991 31 G CA 0.177 45.270 45.100 -0.012 0.000 0.653 31 G HN 1.465 nan 8.290 nan 0.000 0.518 32 A N -0.014 122.801 122.820 -0.009 0.000 2.313 32 A HA 0.711 5.031 4.320 -0.001 0.000 0.261 32 A C 0.722 178.297 177.584 -0.016 0.000 1.090 32 A CA 0.952 52.987 52.037 -0.002 0.000 0.807 32 A CB 0.389 19.393 19.000 0.007 0.000 1.055 32 A HN 0.735 nan 8.150 nan 0.000 0.492 33 T N 1.325 115.873 114.554 -0.009 0.000 2.749 33 T HA 0.465 4.814 4.350 -0.001 0.000 0.295 33 T C -0.402 174.276 174.700 -0.037 0.000 0.936 33 T CA -0.055 62.013 62.100 -0.053 0.000 1.060 33 T CB 0.378 69.222 68.868 -0.039 0.000 0.904 33 T HN 0.420 nan 8.240 nan 0.000 0.500 34 V N 4.981 124.833 119.914 -0.103 0.000 2.376 34 V HA 0.316 4.435 4.120 -0.001 0.000 0.287 34 V C -0.814 175.193 176.094 -0.145 0.000 1.015 34 V CA -1.123 61.151 62.300 -0.044 0.000 0.834 34 V CB 0.483 32.295 31.823 -0.018 0.000 1.001 34 V HN 0.800 nan 8.190 nan 0.000 0.428 35 Y N 5.558 125.836 120.300 -0.036 0.000 2.393 35 Y HA 0.537 5.086 4.550 -0.001 0.000 0.338 35 Y C 0.596 176.468 175.900 -0.047 0.000 1.029 35 Y CA -0.297 57.768 58.100 -0.058 0.000 1.239 35 Y CB 0.848 39.244 38.460 -0.107 0.000 1.170 35 Y HN 0.650 nan 8.280 nan 0.000 0.515 36 I N 0.890 121.499 120.570 0.065 0.000 2.474 36 I HA 0.775 4.945 4.170 -0.001 0.000 0.294 36 I C -0.274 175.871 176.117 0.046 0.000 1.005 36 I CA -0.713 60.618 61.300 0.050 0.000 1.113 36 I CB 2.127 40.146 38.000 0.031 0.000 1.289 36 I HN 0.513 nan 8.210 nan 0.000 0.436 37 T N 1.768 116.350 114.554 0.047 0.000 2.924 37 T HA 0.982 5.331 4.350 -0.001 0.000 0.291 37 T C -0.137 174.588 174.700 0.041 0.000 1.045 37 T CA -0.415 61.702 62.100 0.029 0.000 1.015 37 T CB 1.831 70.703 68.868 0.006 0.000 1.103 37 T HN 1.368 nan 8.240 nan 0.000 0.496 38 G N 0.313 109.120 108.800 0.011 0.000 2.322 38 G HA2 0.355 4.315 3.960 -0.001 0.000 0.295 38 G HA3 0.355 4.315 3.960 -0.001 0.000 0.295 38 G C -0.243 174.609 174.900 -0.081 0.000 1.369 38 G CA -0.909 44.191 45.100 -0.001 0.000 0.821 38 G HN 0.664 nan 8.290 nan 0.000 0.536 39 R N -0.790 119.589 120.500 -0.201 0.000 2.240 39 R HA 0.120 4.459 4.340 -0.001 0.000 0.203 39 R C -0.163 175.831 176.300 -0.509 0.000 1.011 39 R CA 0.532 56.381 56.100 -0.418 0.000 1.007 39 R CB 0.061 29.982 30.300 -0.631 0.000 0.911 39 R HN 0.475 nan 8.270 nan 0.000 0.468 40 H N -0.009 119.086 119.070 0.042 0.000 2.906 40 H HA 0.034 4.589 4.556 -0.001 0.000 0.324 40 H C 0.372 175.717 175.328 0.028 0.000 0.973 40 H CA -0.674 55.394 56.048 0.033 0.000 1.321 40 H CB 1.977 31.761 29.762 0.037 0.000 1.535 40 H HN -0.061 nan 8.280 nan 0.000 0.518 41 L N 3.433 124.728 121.223 0.119 0.000 2.046 41 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 41 L C 1.968 178.875 176.870 0.061 0.000 1.077 41 L CA 1.945 56.826 54.840 0.067 0.000 0.747 41 L CB -0.333 41.753 42.059 0.046 0.000 0.896 41 L HN 0.678 nan 8.230 nan 0.000 0.432 42 D N -2.302 118.138 120.400 0.067 0.000 2.104 42 D HA -0.232 4.407 4.640 -0.001 0.000 0.194 42 D C 1.684 178.008 176.300 0.039 0.000 0.994 42 D CA 2.029 56.053 54.000 0.040 0.000 0.830 42 D CB -0.793 40.023 40.800 0.027 0.000 0.959 42 D HN 0.363 nan 8.370 nan 0.000 0.452 43 T N 1.692 116.285 114.554 0.064 0.000 2.708 43 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 43 T C 2.342 177.070 174.700 0.047 0.000 1.037 43 T CA 0.829 62.962 62.100 0.056 0.000 1.146 43 T CB -0.436 68.489 68.868 0.095 0.000 0.865 43 T HN 0.130 nan 8.240 nan 0.000 0.435 44 L N 0.370 121.628 121.223 0.058 0.000 2.079 44 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 44 L C 2.911 179.792 176.870 0.019 0.000 1.081 44 L CA 1.379 56.243 54.840 0.040 0.000 0.752 44 L CB -0.510 41.573 42.059 0.041 0.000 0.896 44 L HN 0.160 nan 8.230 nan 0.000 0.433 45 R N -0.637 119.873 120.500 0.017 0.000 2.096 45 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 45 R C 2.232 178.532 176.300 -0.001 0.000 1.127 45 R CA 1.189 57.291 56.100 0.003 0.000 0.968 45 R CB -0.400 29.903 30.300 0.004 0.000 0.861 45 R HN 0.214 nan 8.270 nan 0.000 0.440 46 V N 0.370 120.286 119.914 0.003 0.000 2.307 46 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 46 V C 2.350 178.441 176.094 -0.005 0.000 1.045 46 V CA 1.566 63.865 62.300 -0.002 0.000 1.024 46 V CB -0.365 31.457 31.823 -0.002 0.000 0.651 46 V HN 0.107 nan 8.190 nan 0.000 0.449 47 V N 0.574 120.488 119.914 -0.001 0.000 2.332 47 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 47 V C 2.737 178.825 176.094 -0.009 0.000 1.055 47 V CA 2.146 64.445 62.300 -0.003 0.000 1.038 47 V CB -1.256 30.571 31.823 0.006 0.000 0.651 47 V HN 0.565 nan 8.190 nan 0.000 0.450 48 A N -0.803 122.010 122.820 -0.012 0.000 1.933 48 A HA -0.286 4.033 4.320 -0.001 0.000 0.218 48 A C 2.185 179.753 177.584 -0.025 0.000 1.175 48 A CA 1.934 53.956 52.037 -0.025 0.000 0.628 48 A CB -0.467 18.514 19.000 -0.031 0.000 0.814 48 A HN 0.633 nan 8.150 nan 0.000 0.444 49 Q N -0.884 118.905 119.800 -0.019 0.000 2.084 49 Q HA -0.215 4.125 4.340 -0.001 0.000 0.202 49 Q C 2.133 178.123 176.000 -0.017 0.000 0.978 49 Q CA 1.751 57.544 55.803 -0.018 0.000 0.844 49 Q CB -0.153 28.577 28.738 -0.014 0.000 0.898 49 Q HN 0.863 nan 8.270 nan 0.000 0.426 50 E N 0.227 120.418 120.200 -0.015 0.000 2.046 50 E HA -0.167 4.182 4.350 -0.001 0.000 0.190 50 E C 1.927 178.518 176.600 -0.015 0.000 0.982 50 E CA 0.852 57.244 56.400 -0.014 0.000 0.800 50 E CB -0.067 29.626 29.700 -0.012 0.000 0.756 50 E HN 0.337 nan 8.360 nan 0.000 0.449 51 A N 1.739 124.549 122.820 -0.017 0.000 1.865 51 A HA -0.308 4.011 4.320 -0.001 0.000 0.217 51 A C 2.229 179.799 177.584 -0.024 0.000 1.191 51 A CA 2.145 54.170 52.037 -0.019 0.000 0.623 51 A CB -1.001 17.985 19.000 -0.022 0.000 0.826 51 A HN 0.556 nan 8.150 nan 0.000 0.444 52 Q N -0.694 119.089 119.800 -0.029 0.000 2.226 52 Q HA -0.150 4.189 4.340 -0.001 0.000 0.204 52 Q C 1.999 177.985 176.000 -0.024 0.000 0.975 52 Q CA 1.944 57.728 55.803 -0.032 0.000 0.866 52 Q CB -0.548 28.167 28.738 -0.038 0.000 0.915 52 Q HN 0.509 nan 8.270 nan 0.000 0.440 53 S N 0.525 116.213 115.700 -0.020 0.000 2.399 53 S HA -0.061 4.408 4.470 -0.001 0.000 0.231 53 S C 1.858 176.450 174.600 -0.014 0.000 1.022 53 S CA 0.806 58.997 58.200 -0.016 0.000 0.983 53 S CB -0.180 63.012 63.200 -0.014 0.000 0.803 53 S HN 0.500 nan 8.310 nan 0.000 0.480 54 L N 0.105 121.319 121.223 -0.015 0.000 2.179 54 L HA 0.310 4.650 4.340 -0.001 0.000 0.208 54 L C 1.468 178.330 176.870 -0.014 0.000 1.096 54 L CA 0.512 55.344 54.840 -0.013 0.000 0.779 54 L CB -0.454 41.598 42.059 -0.012 0.000 0.922 54 L HN 0.573 nan 8.230 nan 0.000 0.443 55 G N -2.344 106.445 108.800 -0.017 0.000 2.352 55 G HA2 0.366 4.325 3.960 -0.001 0.000 0.283 55 G HA3 0.366 4.325 3.960 -0.001 0.000 0.283 55 G C -0.117 174.768 174.900 -0.024 0.000 1.308 55 G CA -0.362 44.727 45.100 -0.018 0.000 0.892 55 G HN 0.358 nan 8.290 nan 0.000 0.504 56 G N -0.986 107.800 108.800 -0.023 0.000 2.574 56 G HA2 0.216 4.175 3.960 -0.001 0.000 0.282 56 G HA3 0.216 4.175 3.960 -0.001 0.000 0.282 56 G C -0.194 174.681 174.900 -0.041 0.000 1.257 56 G CA 1.049 46.131 45.100 -0.029 0.000 0.956 56 G HN 1.387 nan 8.290 nan 0.000 0.560 57 Q N -1.441 118.323 119.800 -0.060 0.000 2.416 57 Q HA 0.559 4.899 4.340 -0.001 0.000 0.281 57 Q C -1.090 174.837 176.000 -0.123 0.000 1.067 57 Q CA -0.384 55.367 55.803 -0.087 0.000 0.809 57 Q CB 2.059 30.737 28.738 -0.101 0.000 1.418 57 Q HN 1.120 nan 8.270 nan 0.000 0.411 58 C N 1.463 120.683 119.300 -0.134 0.000 2.397 58 C HA 0.705 5.165 4.460 -0.001 0.000 0.325 58 C C -0.869 174.007 174.990 -0.190 0.000 1.201 58 C CA -0.257 58.670 59.018 -0.151 0.000 1.377 58 C CB 0.517 28.205 27.740 -0.086 0.000 2.038 58 C HN 0.570 nan 8.230 nan 0.000 0.457 59 V N 8.058 127.798 119.914 -0.290 0.000 2.284 59 V HA 0.351 4.471 4.120 -0.001 0.000 0.274 59 V C -2.233 173.785 176.094 -0.127 0.000 1.023 59 V CA -1.378 60.748 62.300 -0.290 0.000 0.808 59 V CB 1.183 32.626 31.823 -0.633 0.000 1.035 59 V HN 0.749 nan 8.190 nan 0.000 0.445 60 P HA 0.176 nan 4.420 nan 0.000 0.267 60 P C -0.644 176.667 177.300 0.018 0.000 1.209 60 P CA 0.275 63.370 63.100 -0.008 0.000 0.763 60 P CB 0.801 32.498 31.700 -0.005 0.000 0.816 61 V N 5.048 124.981 119.914 0.032 0.000 2.525 61 V HA 0.167 4.287 4.120 -0.001 0.000 0.299 61 V C 0.073 176.167 176.094 -0.000 0.000 1.034 61 V CA -0.858 61.456 62.300 0.022 0.000 0.863 61 V CB 2.325 34.162 31.823 0.024 0.000 0.999 61 V HN 0.189 nan 8.190 nan 0.000 0.423 62 V N 3.737 123.646 119.914 -0.007 0.000 2.479 62 V HA 0.265 4.385 4.120 -0.001 0.000 0.281 62 V C 0.187 176.262 176.094 -0.033 0.000 1.031 62 V CA 0.092 62.379 62.300 -0.021 0.000 1.038 62 V CB 0.907 32.720 31.823 -0.017 0.000 0.981 62 V HN 1.032 nan 8.190 nan 0.000 0.478 63 C N 5.270 124.546 119.300 -0.040 0.000 2.727 63 C HA 0.379 4.838 4.460 -0.001 0.000 0.369 63 C C -0.776 174.194 174.990 -0.033 0.000 1.067 63 C CA -0.952 58.046 59.018 -0.033 0.000 1.273 63 C CB 0.871 28.592 27.740 -0.032 0.000 1.778 63 C HN 0.938 nan 8.230 nan 0.000 0.467 64 D N 3.146 123.529 120.400 -0.028 0.000 2.411 64 D HA 0.207 4.847 4.640 -0.001 0.000 0.225 64 D C 1.241 177.558 176.300 0.029 0.000 1.156 64 D CA 0.248 54.234 54.000 -0.024 0.000 0.874 64 D CB 1.361 42.144 40.800 -0.028 0.000 1.034 64 D HN 0.711 nan 8.370 nan 0.000 0.502 65 S N 1.604 117.326 115.700 0.037 0.000 2.607 65 S HA -0.131 4.339 4.470 -0.001 0.000 0.224 65 S C 1.710 176.413 174.600 0.173 0.000 0.969 65 S CA 0.531 58.803 58.200 0.121 0.000 0.927 65 S CB -0.346 62.915 63.200 0.101 0.000 0.772 65 S HN 0.372 nan 8.310 nan 0.000 0.533 66 S N 0.523 116.281 115.700 0.096 0.000 2.515 66 S HA 0.050 4.520 4.470 -0.001 0.000 0.231 66 S C 0.611 175.348 174.600 0.228 0.000 0.987 66 S CA -0.067 58.207 58.200 0.123 0.000 0.936 66 S CB -0.313 62.914 63.200 0.046 0.000 0.766 66 S HN 0.468 nan 8.310 nan 0.000 0.528 67 Q N 1.524 121.433 119.800 0.183 0.000 2.400 67 Q HA 0.337 4.676 4.340 -0.001 0.000 0.255 67 Q C 0.518 176.579 176.000 0.101 0.000 1.008 67 Q CA -0.185 55.696 55.803 0.131 0.000 0.841 67 Q CB 1.466 30.238 28.738 0.057 0.000 1.220 67 Q HN 0.581 nan 8.270 nan 0.000 0.474 68 E N 1.991 122.190 120.200 -0.003 0.000 2.118 68 E HA -0.225 4.124 4.350 -0.001 0.000 0.195 68 E C 1.257 177.752 176.600 -0.175 0.000 0.992 68 E CA 1.779 57.997 56.400 -0.304 0.000 0.804 68 E CB 0.467 29.769 29.700 -0.663 0.000 0.741 68 E HN 0.617 nan 8.360 nan 0.000 0.458 69 S N 0.201 115.835 115.700 -0.110 0.000 2.399 69 S HA -0.155 4.315 4.470 -0.001 0.000 0.231 69 S C 1.700 176.236 174.600 -0.106 0.000 1.022 69 S CA 1.114 59.251 58.200 -0.106 0.000 0.983 69 S CB -0.246 62.916 63.200 -0.063 0.000 0.803 69 S HN 0.311 nan 8.310 nan 0.000 0.480 70 E N 0.862 121.025 120.200 -0.062 0.000 2.107 70 E HA -0.039 4.310 4.350 -0.001 0.000 0.191 70 E C 2.121 178.683 176.600 -0.063 0.000 0.982 70 E CA 1.140 57.509 56.400 -0.051 0.000 0.809 70 E CB -0.305 29.385 29.700 -0.017 0.000 0.756 70 E HN 0.437 nan 8.360 nan 0.000 0.459 71 V N 1.361 121.251 119.914 -0.039 0.000 2.307 71 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 71 V C 2.457 178.440 176.094 -0.184 0.000 1.045 71 V CA 1.696 64.009 62.300 0.022 0.000 1.024 71 V CB -0.526 31.416 31.823 0.198 0.000 0.651 71 V HN 0.198 nan 8.190 nan 0.000 0.449 72 R N 0.144 120.325 120.500 -0.533 0.000 2.096 72 R HA -0.229 4.111 4.340 -0.001 0.000 0.240 72 R C 2.647 178.752 176.300 -0.326 0.000 1.139 72 R CA 2.070 57.698 56.100 -0.787 0.000 0.952 72 R CB -0.521 29.409 30.300 -0.617 0.000 0.854 72 R HN 0.500 nan 8.270 nan 0.000 0.436 73 S N 0.397 115.973 115.700 -0.207 0.000 2.370 73 S HA -0.159 4.310 4.470 -0.001 0.000 0.226 73 S C 1.956 176.472 174.600 -0.139 0.000 1.033 73 S CA 1.340 59.460 58.200 -0.134 0.000 1.011 73 S CB -0.352 62.789 63.200 -0.098 0.000 0.852 73 S HN 0.378 nan 8.310 nan 0.000 0.457 74 L N 0.678 121.800 121.223 -0.169 0.000 1.990 74 L HA 0.014 4.353 4.340 -0.001 0.000 0.213 74 L C 1.911 178.542 176.870 -0.398 0.000 1.072 74 L CA 2.169 56.836 54.840 -0.289 0.000 0.755 74 L CB -1.160 40.681 42.059 -0.362 0.000 0.889 74 L HN 0.398 nan 8.230 nan 0.000 0.432 75 F N 0.021 119.853 119.950 -0.197 0.000 2.325 75 F HA -0.044 4.483 4.527 -0.000 0.000 0.299 75 F C 2.392 178.100 175.800 -0.154 0.000 1.090 75 F CA 1.098 58.995 58.000 -0.171 0.000 1.392 75 F CB -0.428 38.517 39.000 -0.092 0.000 1.053 75 F HN 0.207 nan 8.300 nan 0.000 0.521 76 E N -0.037 120.150 120.200 -0.021 0.000 2.077 76 E HA -0.292 4.057 4.350 -0.001 0.000 0.193 76 E C 2.139 178.699 176.600 -0.067 0.000 0.989 76 E CA 1.279 57.656 56.400 -0.038 0.000 0.800 76 E CB -0.237 29.431 29.700 -0.054 0.000 0.746 76 E HN 0.493 nan 8.360 nan 0.000 0.452 77 Q N 0.697 120.429 119.800 -0.114 0.000 2.050 77 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 77 Q C 2.270 178.174 176.000 -0.160 0.000 0.980 77 Q CA 1.537 57.275 55.803 -0.109 0.000 0.840 77 Q CB 0.092 28.768 28.738 -0.103 0.000 0.898 77 Q HN 0.130 nan 8.270 nan 0.000 0.424 78 V N 1.564 121.267 119.914 -0.350 0.000 2.287 78 V HA -0.281 3.839 4.120 -0.001 0.000 0.248 78 V C 2.125 178.126 176.094 -0.156 0.000 1.053 78 V CA 2.194 64.213 62.300 -0.469 0.000 1.027 78 V CB -0.795 30.674 31.823 -0.589 0.000 0.646 78 V HN 0.518 nan 8.190 nan 0.000 0.447 79 D N -0.083 120.272 120.400 -0.075 0.000 2.104 79 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 79 D C 2.345 178.640 176.300 -0.008 0.000 0.994 79 D CA 1.838 55.830 54.000 -0.014 0.000 0.830 79 D CB -0.202 40.604 40.800 0.011 0.000 0.959 79 D HN 0.335 nan 8.370 nan 0.000 0.452 80 R N 0.221 120.712 120.500 -0.015 0.000 2.070 80 R HA -0.111 4.228 4.340 -0.001 0.000 0.233 80 R C 2.243 178.552 176.300 0.016 0.000 1.137 80 R CA 1.709 57.809 56.100 -0.000 0.000 0.945 80 R CB -0.101 30.196 30.300 -0.004 0.000 0.845 80 R HN 0.238 nan 8.270 nan 0.000 0.430 81 E N -0.495 119.722 120.200 0.028 0.000 2.152 81 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 81 E C 1.338 177.983 176.600 0.074 0.000 0.983 81 E CA 0.643 57.084 56.400 0.069 0.000 0.818 81 E CB 0.269 30.056 29.700 0.144 0.000 0.758 81 E HN 0.361 nan 8.360 nan 0.000 0.467 82 Q N 0.132 119.970 119.800 0.064 0.000 2.198 82 Q HA 0.068 4.407 4.340 -0.001 0.000 0.209 82 Q C -0.352 175.671 176.000 0.039 0.000 0.848 82 Q CA 0.023 55.866 55.803 0.065 0.000 0.974 82 Q CB 1.088 29.879 28.738 0.088 0.000 1.115 82 Q HN 0.130 nan 8.270 nan 0.000 0.494 83 Q N -0.268 119.549 119.800 0.028 0.000 2.451 83 Q HA -0.235 4.104 4.340 -0.001 0.000 0.305 83 Q C 0.755 176.766 176.000 0.019 0.000 1.345 83 Q CA 1.158 56.973 55.803 0.020 0.000 0.854 83 Q CB -2.447 26.303 28.738 0.020 0.000 1.162 83 Q HN 0.732 nan 8.270 nan 0.000 0.440 84 G N -0.303 108.508 108.800 0.017 0.000 2.179 84 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.260 84 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.260 84 G C 0.110 175.024 174.900 0.024 0.000 0.977 84 G CA 0.390 45.501 45.100 0.018 0.000 0.641 84 G HN 0.448 nan 8.290 nan 0.000 0.533 85 R N -0.120 120.397 120.500 0.029 0.000 2.265 85 R HA 0.659 4.998 4.340 -0.001 0.000 0.314 85 R C -0.943 175.385 176.300 0.047 0.000 1.053 85 R CA -0.610 55.512 56.100 0.036 0.000 0.931 85 R CB 0.449 30.773 30.300 0.040 0.000 1.024 85 R HN 0.382 nan 8.270 nan 0.000 0.457 86 L N 4.710 125.962 121.223 0.050 0.000 2.482 86 L HA 0.331 4.670 4.340 -0.001 0.000 0.269 86 L C -0.635 176.270 176.870 0.058 0.000 0.967 86 L CA -0.055 54.826 54.840 0.068 0.000 0.851 86 L CB 2.159 44.276 42.059 0.097 0.000 1.242 86 L HN 0.765 nan 8.230 nan 0.000 0.404 87 D N 2.887 123.323 120.400 0.060 0.000 2.323 87 D HA 0.191 4.831 4.640 -0.001 0.000 0.218 87 D C -0.260 176.067 176.300 0.046 0.000 0.973 87 D CA 0.967 54.994 54.000 0.045 0.000 0.890 87 D CB 1.129 41.952 40.800 0.039 0.000 1.011 87 D HN 0.258 nan 8.370 nan 0.000 0.499 88 V N 1.824 121.774 119.914 0.061 0.000 2.686 88 V HA 0.316 4.436 4.120 -0.001 0.000 0.306 88 V C -1.092 175.053 176.094 0.085 0.000 1.065 88 V CA -0.907 61.427 62.300 0.058 0.000 0.894 88 V CB 2.809 34.659 31.823 0.044 0.000 1.004 88 V HN -0.031 nan 8.190 nan 0.000 0.424 89 L N 6.188 127.460 121.223 0.083 0.000 2.349 89 L HA 0.753 5.093 4.340 -0.001 0.000 0.278 89 L C -0.775 176.138 176.870 0.073 0.000 0.996 89 L CA -0.121 54.787 54.840 0.112 0.000 0.825 89 L CB 1.849 43.994 42.059 0.143 0.000 1.243 89 L HN 0.436 nan 8.230 nan 0.000 0.412 90 V N 5.098 125.056 119.914 0.073 0.000 2.328 90 V HA 0.377 4.496 4.120 -0.001 0.000 0.278 90 V C -0.033 176.083 176.094 0.037 0.000 1.021 90 V CA -0.503 61.822 62.300 0.042 0.000 0.838 90 V CB 0.997 32.846 31.823 0.045 0.000 0.999 90 V HN 0.797 nan 8.190 nan 0.000 0.447 91 N N 4.949 123.627 118.700 -0.037 0.000 2.439 91 N HA 0.246 4.986 4.740 -0.001 0.000 0.243 91 N C -0.385 174.977 175.510 -0.246 0.000 1.088 91 N CA -0.171 52.793 53.050 -0.143 0.000 0.940 91 N CB 0.382 38.658 38.487 -0.351 0.000 1.180 91 N HN 0.726 nan 8.380 nan 0.000 0.505 92 N N 1.918 120.631 118.700 0.022 0.000 2.235 92 N HA 0.652 5.391 4.740 -0.001 0.000 0.293 92 N C -1.977 173.672 175.510 0.232 0.000 1.083 92 N CA -0.557 52.553 53.050 0.100 0.000 0.801 92 N CB 1.998 40.544 38.487 0.098 0.000 1.559 92 N HN 0.393 nan 8.380 nan 0.000 0.472 93 A N 2.513 125.461 122.820 0.213 0.000 2.459 93 A HA 0.407 4.727 4.320 -0.001 0.000 0.296 93 A C -1.013 176.620 177.584 0.082 0.000 1.039 93 A CA -0.620 51.459 52.037 0.069 0.000 0.698 93 A CB 0.457 19.449 19.000 -0.014 0.000 1.261 93 A HN 0.778 nan 8.150 nan 0.000 0.405 94 Y N 0.697 121.030 120.300 0.054 0.000 2.458 94 Y HA 0.612 5.162 4.550 -0.001 0.000 0.254 94 Y C 1.001 176.912 175.900 0.020 0.000 1.120 94 Y CA -0.291 57.833 58.100 0.039 0.000 1.282 94 Y CB -0.461 38.019 38.460 0.032 0.000 1.109 94 Y HN 0.761 nan 8.280 nan 0.000 0.526 95 A N 1.848 124.481 122.820 -0.312 0.000 2.573 95 A HA 0.353 4.673 4.320 -0.001 0.000 0.250 95 A C 1.703 179.250 177.584 -0.061 0.000 1.049 95 A CA 1.223 53.143 52.037 -0.195 0.000 0.767 95 A CB -1.237 17.609 19.000 -0.256 0.000 0.965 95 A HN 1.412 nan 8.150 nan 0.000 0.514 96 G N 1.245 110.039 108.800 -0.010 0.000 2.241 96 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 96 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 96 G C 1.000 175.914 174.900 0.023 0.000 0.998 96 G CA 0.577 45.676 45.100 -0.001 0.000 0.621 96 G HN 1.263 nan 8.290 nan 0.000 0.519 97 V N 0.801 120.746 119.914 0.052 0.000 2.343 97 V HA -0.196 3.924 4.120 -0.001 0.000 0.247 97 V C 2.697 178.774 176.094 -0.028 0.000 1.051 97 V CA 2.946 65.258 62.300 0.019 0.000 1.036 97 V CB -0.284 31.570 31.823 0.050 0.000 0.654 97 V HN 0.525 nan 8.190 nan 0.000 0.451 98 Q N 0.342 120.146 119.800 0.007 0.000 2.124 98 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 98 Q C 2.182 178.166 176.000 -0.027 0.000 0.977 98 Q CA 2.521 58.315 55.803 -0.014 0.000 0.850 98 Q CB -0.723 28.023 28.738 0.013 0.000 0.901 98 Q HN 0.657 nan 8.270 nan 0.000 0.429 99 T N 0.634 115.181 114.554 -0.012 0.000 2.746 99 T HA -0.121 4.229 4.350 -0.001 0.000 0.267 99 T C 1.749 176.430 174.700 -0.032 0.000 1.039 99 T CA 1.453 63.545 62.100 -0.013 0.000 1.142 99 T CB -0.282 68.586 68.868 0.001 0.000 0.866 99 T HN 0.272 nan 8.240 nan 0.000 0.444 100 I N 0.720 121.261 120.570 -0.049 0.000 2.127 100 I HA -0.188 3.982 4.170 -0.001 0.000 0.241 100 I C 2.354 178.393 176.117 -0.130 0.000 1.075 100 I CA 1.342 62.588 61.300 -0.089 0.000 1.334 100 I CB -0.459 37.452 38.000 -0.149 0.000 1.040 100 I HN 0.197 nan 8.210 nan 0.000 0.405 101 L N 0.471 121.605 121.223 -0.148 0.000 2.012 101 L HA -0.261 4.079 4.340 -0.001 0.000 0.210 101 L C 2.290 179.104 176.870 -0.094 0.000 1.073 101 L CA 1.468 56.221 54.840 -0.146 0.000 0.748 101 L CB -0.782 41.200 42.059 -0.130 0.000 0.891 101 L HN 0.344 nan 8.230 nan 0.000 0.431 102 N N -0.612 118.049 118.700 -0.065 0.000 2.289 102 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 102 N C 1.540 177.025 175.510 -0.042 0.000 1.016 102 N CA 1.730 54.753 53.050 -0.046 0.000 0.872 102 N CB -0.402 38.067 38.487 -0.030 0.000 0.973 102 N HN 0.452 nan 8.380 nan 0.000 0.433 103 T N -3.162 111.366 114.554 -0.043 0.000 3.176 103 T HA 0.335 4.684 4.350 -0.001 0.000 0.263 103 T C 0.814 175.489 174.700 -0.040 0.000 1.021 103 T CA -0.426 61.651 62.100 -0.037 0.000 0.905 103 T CB -0.483 68.370 68.868 -0.024 0.000 1.057 103 T HN 0.241 nan 8.240 nan 0.000 0.558 104 R N 1.407 121.877 120.500 -0.050 0.000 2.566 104 R HA 0.167 4.506 4.340 -0.001 0.000 0.273 104 R C 0.804 177.087 176.300 -0.027 0.000 0.981 104 R CA 0.740 56.814 56.100 -0.044 0.000 1.091 104 R CB -1.599 28.666 30.300 -0.058 0.000 0.924 104 R HN 0.734 nan 8.270 nan 0.000 0.411 105 N N -1.826 116.872 118.700 -0.003 0.000 2.741 105 N HA -0.182 4.558 4.740 -0.001 0.000 0.250 105 N C -1.087 174.392 175.510 -0.052 0.000 1.115 105 N CA 1.484 54.529 53.050 -0.008 0.000 0.724 105 N CB -0.962 37.520 38.487 -0.008 0.000 1.090 105 N HN 0.680 nan 8.380 nan 0.000 0.558 106 K N -0.175 120.183 120.400 -0.071 0.000 2.221 106 K HA 0.818 5.137 4.320 -0.001 0.000 0.258 106 K C 0.340 176.814 176.600 -0.210 0.000 0.944 106 K CA -0.183 56.015 56.287 -0.148 0.000 0.823 106 K CB 1.994 34.420 32.500 -0.124 0.000 1.113 106 K HN 0.370 nan 8.250 nan 0.000 0.431 107 A N 1.294 123.837 122.820 -0.462 0.000 2.313 107 A HA 0.546 4.865 4.320 -0.001 0.000 0.261 107 A C 1.047 178.272 177.584 -0.598 0.000 1.090 107 A CA -0.291 51.330 52.037 -0.695 0.000 0.807 107 A CB -0.263 17.719 19.000 -1.697 0.000 1.055 107 A HN 0.997 nan 8.150 nan 0.000 0.492 108 F N -1.307 118.460 119.950 -0.305 0.000 2.269 108 F HA -0.132 4.395 4.527 -0.001 0.000 0.301 108 F C 1.469 177.299 175.800 0.050 0.000 1.082 108 F CA 1.305 59.296 58.000 -0.015 0.000 1.360 108 F CB -0.663 38.439 39.000 0.170 0.000 1.041 108 F HN 0.702 nan 8.300 nan 0.000 0.512 109 W N 1.004 121.915 121.300 -0.648 0.000 2.905 109 W HA 0.302 4.961 4.660 -0.001 0.000 0.251 109 W C 1.395 177.821 176.519 -0.156 0.000 1.305 109 W CA 0.439 57.549 57.345 -0.392 0.000 1.465 109 W CB -0.885 28.251 29.460 -0.539 0.000 1.122 109 W HN 0.069 nan 8.180 nan 0.000 0.659 110 E N 0.779 120.656 120.200 -0.539 0.000 2.140 110 E HA -0.030 4.320 4.350 -0.001 0.000 0.191 110 E C 1.108 177.631 176.600 -0.129 0.000 0.973 110 E CA 1.139 57.353 56.400 -0.309 0.000 0.829 110 E CB -0.125 29.318 29.700 -0.428 0.000 0.781 110 E HN 0.194 nan 8.360 nan 0.000 0.466 111 T N 0.657 115.148 114.554 -0.106 0.000 2.849 111 T HA 0.284 4.634 4.350 -0.001 0.000 0.284 111 T C -2.462 172.263 174.700 0.042 0.000 1.004 111 T CA -1.838 60.253 62.100 -0.015 0.000 1.021 111 T CB 0.863 69.738 68.868 0.010 0.000 1.013 111 T HN -0.250 nan 8.240 nan 0.000 0.527 112 P HA 0.299 nan 4.420 nan 0.000 0.269 112 P C 0.657 178.025 177.300 0.113 0.000 1.209 112 P CA -0.387 62.757 63.100 0.073 0.000 0.776 112 P CB 0.229 31.965 31.700 0.061 0.000 0.876 113 A N 2.318 125.209 122.820 0.118 0.000 1.978 113 A HA -0.180 4.140 4.320 -0.001 0.000 0.220 113 A C 2.016 179.695 177.584 0.158 0.000 1.170 113 A CA 2.123 54.246 52.037 0.144 0.000 0.636 113 A CB -1.599 17.465 19.000 0.108 0.000 0.810 113 A HN 0.615 nan 8.150 nan 0.000 0.448 114 S N -0.904 114.872 115.700 0.127 0.000 2.547 114 S HA -0.088 4.382 4.470 -0.001 0.000 0.235 114 S C 1.781 176.472 174.600 0.152 0.000 0.980 114 S CA 1.158 59.438 58.200 0.134 0.000 0.941 114 S CB -0.651 62.604 63.200 0.092 0.000 0.763 114 S HN 0.566 nan 8.310 nan 0.000 0.532 115 M N 0.646 120.334 119.600 0.147 0.000 2.267 115 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 115 M C 1.996 178.382 176.300 0.143 0.000 1.063 115 M CA 1.649 57.023 55.300 0.123 0.000 1.090 115 M CB -0.306 32.361 32.600 0.112 0.000 1.392 115 M HN 0.681 nan 8.290 nan 0.000 0.422 116 W N 1.687 123.007 121.300 0.034 0.000 2.318 116 W HA -0.281 4.378 4.660 -0.001 0.000 0.313 116 W C 1.189 177.708 176.519 -0.001 0.000 1.221 116 W CA 2.065 59.421 57.345 0.017 0.000 1.266 116 W CB -0.617 28.852 29.460 0.014 0.000 1.150 116 W HN 0.301 nan 8.180 nan 0.000 0.496 117 D N 0.183 120.710 120.400 0.211 0.000 2.269 117 D HA -0.134 4.505 4.640 -0.001 0.000 0.208 117 D C 1.496 177.777 176.300 -0.031 0.000 0.963 117 D CA 1.221 55.278 54.000 0.096 0.000 0.864 117 D CB -0.514 40.373 40.800 0.145 0.000 0.936 117 D HN 0.201 nan 8.370 nan 0.000 0.505 118 D N -0.102 120.283 120.400 -0.026 0.000 2.269 118 D HA 0.001 4.640 4.640 -0.001 0.000 0.208 118 D C 2.030 178.271 176.300 -0.099 0.000 0.963 118 D CA 0.454 54.428 54.000 -0.043 0.000 0.864 118 D CB 0.434 41.229 40.800 -0.008 0.000 0.936 118 D HN 0.335 nan 8.370 nan 0.000 0.505 119 I N -0.117 120.349 120.570 -0.174 0.000 3.445 119 I HA 0.010 4.179 4.170 -0.001 0.000 0.288 119 I C 0.920 176.823 176.117 -0.358 0.000 1.198 119 I CA 0.198 61.366 61.300 -0.220 0.000 1.417 119 I CB 0.358 38.238 38.000 -0.199 0.000 1.205 119 I HN -0.223 nan 8.210 nan 0.000 0.448 120 N N 0.596 118.965 118.700 -0.552 0.000 2.200 120 N HA 0.081 4.820 4.740 -0.001 0.000 0.224 120 N C 0.867 176.150 175.510 -0.378 0.000 1.179 120 N CA 0.120 52.787 53.050 -0.638 0.000 0.877 120 N CB 0.241 37.941 38.487 -1.312 0.000 1.072 120 N HN 0.230 nan 8.380 nan 0.000 0.519 121 N N 0.757 119.303 118.700 -0.257 0.000 2.297 121 N HA 0.021 4.760 4.740 -0.001 0.000 0.204 121 N C 1.667 177.042 175.510 -0.223 0.000 1.036 121 N CA 0.730 53.686 53.050 -0.156 0.000 0.991 121 N CB -0.370 38.081 38.487 -0.060 0.000 1.198 121 N HN -0.221 nan 8.380 nan 0.000 0.515 122 V N 0.704 120.496 119.914 -0.203 0.000 2.324 122 V HA -0.163 3.957 4.120 -0.001 0.000 0.250 122 V C 1.984 177.815 176.094 -0.439 0.000 1.060 122 V CA 2.086 64.238 62.300 -0.247 0.000 1.042 122 V CB -1.145 30.557 31.823 -0.202 0.000 0.650 122 V HN 0.589 nan 8.190 nan 0.000 0.450 123 G N -2.137 106.409 108.800 -0.422 0.000 3.026 123 G HA2 0.186 4.146 3.960 -0.001 0.000 0.208 123 G HA3 0.186 4.146 3.960 -0.001 0.000 0.208 123 G C 0.947 175.527 174.900 -0.532 0.000 1.169 123 G CA 0.737 45.529 45.100 -0.512 0.000 0.788 123 G HN 0.430 nan 8.290 nan 0.000 0.533 124 L N -1.722 119.215 121.223 -0.477 0.000 2.230 124 L HA 0.446 4.785 4.340 -0.001 0.000 0.164 124 L C 2.202 178.936 176.870 -0.226 0.000 1.237 124 L CA 0.415 55.099 54.840 -0.260 0.000 1.030 124 L CB -0.547 41.393 42.059 -0.198 0.000 2.103 124 L HN -0.004 nan 8.230 nan 0.000 0.490 125 R N 0.078 120.413 120.500 -0.275 0.000 2.083 125 R HA -0.107 4.233 4.340 -0.001 0.000 0.237 125 R C 1.896 177.846 176.300 -0.584 0.000 1.137 125 R CA 2.038 57.899 56.100 -0.400 0.000 0.951 125 R CB -0.793 29.289 30.300 -0.363 0.000 0.851 125 R HN 0.567 nan 8.270 nan 0.000 0.434 126 G N -0.188 108.364 108.800 -0.414 0.000 2.422 126 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.218 126 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.218 126 G C 0.969 175.867 174.900 -0.004 0.000 1.146 126 G CA 0.910 45.887 45.100 -0.205 0.000 0.769 126 G HN 0.382 nan 8.290 nan 0.000 0.547 127 H N -1.057 117.996 119.070 -0.029 0.000 2.353 127 H HA -0.095 4.461 4.556 -0.001 0.000 0.300 127 H C 2.098 177.455 175.328 0.048 0.000 1.090 127 H CA 1.161 57.224 56.048 0.024 0.000 1.327 127 H CB -0.701 29.067 29.762 0.010 0.000 1.383 127 H HN 0.476 nan 8.280 nan 0.000 0.508 128 Y N 0.768 121.086 120.300 0.029 0.000 2.145 128 Y HA -0.242 4.307 4.550 -0.001 0.000 0.286 128 Y C 2.128 178.115 175.900 0.146 0.000 1.145 128 Y CA 1.245 59.357 58.100 0.020 0.000 1.148 128 Y CB -0.528 37.896 38.460 -0.061 0.000 0.981 128 Y HN -0.063 nan 8.280 nan 0.000 0.507 129 F N -0.622 119.405 119.950 0.128 0.000 2.095 129 F HA -0.267 4.259 4.527 -0.001 0.000 0.298 129 F C 2.759 178.594 175.800 0.057 0.000 1.104 129 F CA 1.024 59.081 58.000 0.095 0.000 1.232 129 F CB -1.639 37.491 39.000 0.216 0.000 0.987 129 F HN 0.157 nan 8.300 nan 0.000 0.475 130 C N -0.648 118.836 119.300 0.307 0.000 2.429 130 C HA -0.146 4.314 4.460 -0.001 0.000 0.277 130 C C 3.007 177.932 174.990 -0.108 0.000 1.262 130 C CA 1.355 60.503 59.018 0.218 0.000 1.733 130 C CB -1.304 26.651 27.740 0.358 0.000 2.010 130 C HN 0.439 nan 8.230 nan 0.000 0.483 131 S N 0.687 116.327 115.700 -0.100 0.000 2.368 131 S HA -0.139 4.330 4.470 -0.001 0.000 0.225 131 S C 1.924 176.316 174.600 -0.346 0.000 1.030 131 S CA 1.469 59.549 58.200 -0.200 0.000 0.999 131 S CB -0.363 62.738 63.200 -0.166 0.000 0.844 131 S HN 0.493 nan 8.310 nan 0.000 0.459 132 V N 0.593 120.225 119.914 -0.468 0.000 2.233 132 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 132 V C 1.980 177.732 176.094 -0.570 0.000 1.050 132 V CA 1.828 63.791 62.300 -0.561 0.000 1.010 132 V CB -0.852 30.561 31.823 -0.683 0.000 0.637 132 V HN 0.474 nan 8.190 nan 0.000 0.444 133 Y N 1.176 121.178 120.300 -0.497 0.000 2.242 133 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 133 Y C 2.502 177.886 175.900 -0.861 0.000 1.137 133 Y CA 1.319 59.029 58.100 -0.650 0.000 1.181 133 Y CB -1.131 36.924 38.460 -0.676 0.000 0.989 133 Y HN 0.259 nan 8.280 nan 0.000 0.527 134 G N -0.526 107.705 108.800 -0.949 0.000 2.404 134 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.215 134 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.215 134 G C 1.947 176.707 174.900 -0.233 0.000 1.174 134 G CA 0.904 45.690 45.100 -0.523 0.000 0.780 134 G HN 0.448 nan 8.290 nan 0.000 0.537 135 A N 0.866 123.541 122.820 -0.243 0.000 1.940 135 A HA -0.056 4.264 4.320 -0.001 0.000 0.219 135 A C 2.407 179.889 177.584 -0.170 0.000 1.176 135 A CA 1.707 53.638 52.037 -0.178 0.000 0.631 135 A CB -0.422 18.464 19.000 -0.190 0.000 0.814 135 A HN 0.367 nan 8.150 nan 0.000 0.446 136 R N -0.650 119.732 120.500 -0.197 0.000 2.105 136 R HA -0.082 4.258 4.340 -0.001 0.000 0.239 136 R C 1.898 178.145 176.300 -0.089 0.000 1.135 136 R CA 1.519 57.532 56.100 -0.145 0.000 0.967 136 R CB -0.425 29.796 30.300 -0.131 0.000 0.861 136 R HN 0.537 nan 8.270 nan 0.000 0.442 137 L N -0.430 120.752 121.223 -0.067 0.000 2.209 137 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 137 L C 2.361 179.217 176.870 -0.023 0.000 1.094 137 L CA 0.892 55.721 54.840 -0.019 0.000 0.790 137 L CB -0.211 41.867 42.059 0.032 0.000 0.932 137 L HN 0.223 nan 8.230 nan 0.000 0.447 138 M N -0.904 118.673 119.600 -0.039 0.000 2.123 138 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 138 M C 2.351 178.628 176.300 -0.039 0.000 1.069 138 M CA 1.194 56.478 55.300 -0.027 0.000 1.133 138 M CB -0.320 32.264 32.600 -0.026 0.000 1.356 138 M HN 0.020 nan 8.290 nan 0.000 0.415 139 V N 0.958 120.821 119.914 -0.085 0.000 2.287 139 V HA -0.191 3.929 4.120 -0.001 0.000 0.248 139 V C -0.536 175.515 176.094 -0.071 0.000 1.053 139 V CA 2.011 64.236 62.300 -0.126 0.000 1.027 139 V CB -2.051 29.597 31.823 -0.292 0.000 0.646 139 V HN 0.291 nan 8.190 nan 0.000 0.447 140 P HA -0.126 nan 4.420 nan 0.000 0.219 140 P C 1.388 178.687 177.300 -0.002 0.000 1.146 140 P CA 1.783 64.869 63.100 -0.024 0.000 0.808 140 P CB -0.109 31.576 31.700 -0.025 0.000 0.779 141 A N -0.953 121.866 122.820 -0.000 0.000 2.169 141 A HA 0.377 4.696 4.320 -0.001 0.000 0.212 141 A C 1.732 179.327 177.584 0.019 0.000 1.153 141 A CA 0.821 52.864 52.037 0.010 0.000 0.756 141 A CB -1.288 17.719 19.000 0.011 0.000 0.813 141 A HN 0.234 nan 8.150 nan 0.000 0.471 142 G N -0.644 108.173 108.800 0.027 0.000 2.179 142 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.257 142 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.257 142 G C -0.040 174.881 174.900 0.034 0.000 1.010 142 G CA 0.821 45.947 45.100 0.043 0.000 0.736 142 G HN 1.468 nan 8.290 nan 0.000 0.513 143 Q N -2.361 117.454 119.800 0.026 0.000 2.633 143 Q HA 0.665 5.005 4.340 -0.001 0.000 0.289 143 Q C -0.172 175.839 176.000 0.018 0.000 0.940 143 Q CA -0.441 55.375 55.803 0.022 0.000 0.785 143 Q CB 1.541 30.291 28.738 0.019 0.000 1.467 143 Q HN 1.958 nan 8.270 nan 0.000 0.401 144 G N -0.048 108.763 108.800 0.018 0.000 2.339 144 G HA2 0.348 4.308 3.960 -0.001 0.000 0.381 144 G HA3 0.348 4.308 3.960 -0.001 0.000 0.381 144 G C -2.505 172.405 174.900 0.017 0.000 1.400 144 G CA -0.429 44.682 45.100 0.018 0.000 1.002 144 G HN 0.884 nan 8.290 nan 0.000 0.633 145 L N 0.281 121.515 121.223 0.019 0.000 2.438 145 L HA 0.850 5.190 4.340 -0.001 0.000 0.270 145 L C -0.768 176.114 176.870 0.020 0.000 0.972 145 L CA -0.827 54.023 54.840 0.018 0.000 0.831 145 L CB 1.598 43.667 42.059 0.016 0.000 1.273 145 L HN 0.609 nan 8.230 nan 0.000 0.405 146 I N 5.593 126.170 120.570 0.013 0.000 2.378 146 I HA 0.503 4.673 4.170 -0.001 0.000 0.291 146 I C -0.731 175.389 176.117 0.006 0.000 0.992 146 I CA -0.947 60.359 61.300 0.010 0.000 1.154 146 I CB 1.886 39.883 38.000 -0.004 0.000 1.315 146 I HN 0.258 nan 8.210 nan 0.000 0.448 147 V N 7.178 127.095 119.914 0.005 0.000 2.384 147 V HA 0.344 4.464 4.120 -0.001 0.000 0.287 147 V C -0.005 176.070 176.094 -0.032 0.000 1.020 147 V CA -0.696 61.604 62.300 -0.001 0.000 0.850 147 V CB 1.922 33.752 31.823 0.011 0.000 0.987 147 V HN 0.394 nan 8.190 nan 0.000 0.436 148 V N 5.944 125.837 119.914 -0.035 0.000 2.370 148 V HA 0.416 4.535 4.120 -0.001 0.000 0.279 148 V C 0.081 176.158 176.094 -0.028 0.000 1.029 148 V CA -0.597 61.649 62.300 -0.090 0.000 0.870 148 V CB 1.588 33.373 31.823 -0.064 0.000 0.984 148 V HN 0.571 nan 8.190 nan 0.000 0.451 149 I N 4.212 124.744 120.570 -0.064 0.000 2.396 149 I HA 0.401 4.570 4.170 -0.001 0.000 0.289 149 I C 0.562 176.708 176.117 0.049 0.000 1.056 149 I CA 1.003 62.322 61.300 0.032 0.000 1.365 149 I CB 0.894 38.916 38.000 0.036 0.000 1.407 149 I HN 0.770 nan 8.210 nan 0.000 0.509 150 S N 4.406 120.186 115.700 0.134 0.000 2.998 150 S HA 0.864 5.334 4.470 -0.001 0.000 0.323 150 S C -0.546 173.938 174.600 -0.194 0.000 1.141 150 S CA -0.032 58.189 58.200 0.034 0.000 0.873 150 S CB 1.708 65.005 63.200 0.163 0.000 1.315 150 S HN 0.808 nan 8.310 nan 0.000 0.637 151 S N -0.407 114.864 115.700 -0.714 0.000 2.636 151 S HA 0.520 4.990 4.470 -0.001 0.000 0.266 151 S C -2.840 170.776 174.600 -1.639 0.000 1.147 151 S CA -0.807 56.695 58.200 -1.163 0.000 0.815 151 S CB 0.777 63.738 63.200 -0.398 0.000 1.119 151 S HN 0.379 nan 8.310 nan 0.000 0.470 152 P HA 0.112 nan 4.420 nan 0.000 0.226 152 P C 1.525 178.529 177.300 -0.493 0.000 1.146 152 P CA 1.495 63.984 63.100 -1.019 0.000 0.773 152 P CB -0.643 30.750 31.700 -0.511 0.000 0.772 153 G N 0.660 109.200 108.800 -0.434 0.000 2.501 153 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.220 153 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.220 153 G C 1.623 176.367 174.900 -0.259 0.000 1.114 153 G CA 1.073 45.995 45.100 -0.296 0.000 0.757 153 G HN 0.437 nan 8.290 nan 0.000 0.559 154 S N 0.085 115.628 115.700 -0.261 0.000 2.442 154 S HA 0.056 4.525 4.470 -0.001 0.000 0.236 154 S C 2.086 176.674 174.600 -0.020 0.000 1.007 154 S CA 0.860 59.001 58.200 -0.098 0.000 0.965 154 S CB -0.193 63.028 63.200 0.035 0.000 0.773 154 S HN 0.334 nan 8.310 nan 0.000 0.504 155 L N 0.677 121.885 121.223 -0.026 0.000 2.463 155 L HA 0.308 4.647 4.340 -0.001 0.000 0.219 155 L C 1.048 177.928 176.870 0.015 0.000 1.088 155 L CA -0.016 54.843 54.840 0.033 0.000 0.849 155 L CB -0.245 41.861 42.059 0.077 0.000 1.012 155 L HN 0.564 nan 8.230 nan 0.000 0.468 156 Q N -1.933 117.857 119.800 -0.017 0.000 2.756 156 Q HA 0.145 4.484 4.340 -0.001 0.000 0.295 156 Q C -1.419 174.590 176.000 0.015 0.000 0.903 156 Q CA -0.865 54.949 55.803 0.019 0.000 0.768 156 Q CB 1.339 30.087 28.738 0.018 0.000 1.472 156 Q HN -0.048 nan 8.270 nan 0.000 0.416 157 Y N 1.338 121.613 120.300 -0.042 0.000 2.620 157 Y HA 0.374 4.923 4.550 -0.001 0.000 0.330 157 Y C -0.712 175.123 175.900 -0.108 0.000 1.186 157 Y CA 0.559 58.635 58.100 -0.040 0.000 1.467 157 Y CB 0.872 39.330 38.460 -0.004 0.000 1.262 157 Y HN 0.566 nan 8.280 nan 0.000 0.550 158 M N 8.523 127.722 119.600 -0.669 0.000 2.238 158 M HA 0.385 4.864 4.480 -0.001 0.000 0.278 158 M C -0.726 175.051 176.300 -0.873 0.000 1.040 158 M CA -0.883 53.945 55.300 -0.787 0.000 0.969 158 M CB -0.207 31.912 32.600 -0.803 0.000 1.694 158 M HN 0.954 nan 8.290 nan 0.000 0.472 159 F N -0.200 119.506 119.950 -0.407 0.000 2.551 159 F HA -0.287 4.240 4.527 -0.001 0.000 0.704 159 F C 0.602 176.244 175.800 -0.263 0.000 0.486 159 F CA 2.075 59.882 58.000 -0.323 0.000 0.741 159 F CB -1.944 36.761 39.000 -0.491 0.000 1.617 159 F HN 1.088 nan 8.300 nan 0.000 0.268 160 N N -1.420 117.191 118.700 -0.148 0.000 3.116 160 N HA 0.501 5.240 4.740 -0.001 0.000 0.244 160 N C -0.088 175.390 175.510 -0.053 0.000 1.485 160 N CA -0.157 52.877 53.050 -0.027 0.000 0.884 160 N CB 0.864 39.408 38.487 0.095 0.000 1.415 160 N HN -0.044 nan 8.380 nan 0.000 0.524 161 V N 0.051 120.039 119.914 0.123 0.000 2.237 161 V HA -0.022 4.097 4.120 -0.001 0.000 0.245 161 V C -0.985 175.153 176.094 0.074 0.000 1.046 161 V CA 2.224 64.591 62.300 0.111 0.000 1.007 161 V CB -1.551 30.338 31.823 0.110 0.000 0.638 161 V HN 0.666 nan 8.190 nan 0.000 0.445 162 P HA -0.184 nan 4.420 nan 0.000 0.217 162 P C 1.561 178.789 177.300 -0.121 0.000 1.150 162 P CA 1.429 64.520 63.100 -0.014 0.000 0.832 162 P CB -0.140 31.547 31.700 -0.021 0.000 0.787 163 Y N 0.973 121.195 120.300 -0.129 0.000 2.070 163 Y HA -0.198 4.351 4.550 -0.001 0.000 0.280 163 Y C 2.521 178.325 175.900 -0.160 0.000 1.148 163 Y CA 2.381 60.407 58.100 -0.124 0.000 1.125 163 Y CB -1.178 37.267 38.460 -0.025 0.000 0.975 163 Y HN -0.104 nan 8.280 nan 0.000 0.492 164 G N -0.649 108.083 108.800 -0.113 0.000 2.418 164 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 164 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 164 G C 1.686 176.477 174.900 -0.181 0.000 1.158 164 G CA 1.361 46.340 45.100 -0.202 0.000 0.771 164 G HN 0.393 nan 8.290 nan 0.000 0.545 165 V N 1.544 121.394 119.914 -0.107 0.000 2.343 165 V HA -0.071 4.049 4.120 -0.001 0.000 0.247 165 V C 3.146 179.170 176.094 -0.117 0.000 1.051 165 V CA 2.005 64.279 62.300 -0.042 0.000 1.036 165 V CB -1.064 30.823 31.823 0.107 0.000 0.654 165 V HN 0.434 nan 8.190 nan 0.000 0.451 166 G N -0.169 108.477 108.800 -0.256 0.000 2.440 166 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 166 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 166 G C 1.666 176.418 174.900 -0.247 0.000 1.154 166 G CA 0.624 45.545 45.100 -0.298 0.000 0.767 166 G HN 0.371 nan 8.290 nan 0.000 0.552 167 K N 0.893 121.083 120.400 -0.350 0.000 2.057 167 K HA 0.082 4.401 4.320 -0.001 0.000 0.206 167 K C 2.930 179.441 176.600 -0.148 0.000 1.050 167 K CA 1.073 57.175 56.287 -0.310 0.000 0.935 167 K CB -0.753 31.447 32.500 -0.500 0.000 0.715 167 K HN 0.254 nan 8.250 nan 0.000 0.439 168 A N 1.726 124.475 122.820 -0.120 0.000 1.892 168 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 168 A C 2.447 180.025 177.584 -0.011 0.000 1.188 168 A CA 2.383 54.397 52.037 -0.038 0.000 0.631 168 A CB -0.696 18.289 19.000 -0.025 0.000 0.822 168 A HN 0.321 nan 8.150 nan 0.000 0.447 169 A N -1.148 121.658 122.820 -0.024 0.000 1.902 169 A HA -0.158 4.162 4.320 -0.001 0.000 0.217 169 A C 2.321 179.915 177.584 0.018 0.000 1.181 169 A CA 1.678 53.716 52.037 0.001 0.000 0.623 169 A CB -1.269 17.731 19.000 0.000 0.000 0.818 169 A HN 0.619 nan 8.150 nan 0.000 0.443 170 C N -0.609 118.695 119.300 0.006 0.000 2.429 170 C HA -0.090 4.369 4.460 -0.001 0.000 0.277 170 C C 2.386 177.409 174.990 0.055 0.000 1.262 170 C CA 1.161 60.202 59.018 0.038 0.000 1.733 170 C CB -1.209 26.544 27.740 0.022 0.000 2.010 170 C HN 0.606 nan 8.230 nan 0.000 0.483 171 D N 0.586 121.029 120.400 0.071 0.000 2.144 171 D HA -0.111 4.528 4.640 -0.001 0.000 0.199 171 D C 2.205 178.547 176.300 0.069 0.000 0.984 171 D CA 1.196 55.261 54.000 0.108 0.000 0.834 171 D CB -0.317 40.582 40.800 0.165 0.000 0.955 171 D HN 0.318 nan 8.370 nan 0.000 0.465 172 K N 0.500 120.932 120.400 0.052 0.000 2.097 172 K HA -0.060 4.260 4.320 -0.001 0.000 0.205 172 K C 1.911 178.540 176.600 0.049 0.000 1.050 172 K CA 0.444 56.755 56.287 0.041 0.000 0.938 172 K CB -0.630 31.887 32.500 0.028 0.000 0.718 172 K HN 0.079 nan 8.250 nan 0.000 0.442 173 L N 0.484 121.744 121.223 0.060 0.000 2.012 173 L HA -0.098 4.241 4.340 -0.001 0.000 0.210 173 L C 2.086 178.998 176.870 0.070 0.000 1.073 173 L CA 2.327 57.217 54.840 0.084 0.000 0.748 173 L CB -1.122 40.999 42.059 0.103 0.000 0.891 173 L HN 0.214 nan 8.230 nan 0.000 0.431 174 A N -0.474 122.378 122.820 0.053 0.000 1.883 174 A HA -0.171 4.149 4.320 -0.001 0.000 0.217 174 A C 2.462 180.072 177.584 0.044 0.000 1.186 174 A CA 2.251 54.312 52.037 0.041 0.000 0.624 174 A CB -1.337 17.683 19.000 0.033 0.000 0.822 174 A HN 0.619 nan 8.150 nan 0.000 0.444 175 A N -0.256 122.590 122.820 0.044 0.000 1.877 175 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 175 A C 1.806 179.432 177.584 0.069 0.000 1.186 175 A CA 2.014 54.078 52.037 0.045 0.000 0.620 175 A CB -0.606 18.412 19.000 0.030 0.000 0.822 175 A HN 0.459 nan 8.150 nan 0.000 0.443 176 D N -0.771 119.667 120.400 0.063 0.000 2.149 176 D HA -0.072 4.568 4.640 -0.001 0.000 0.201 176 D C 2.012 178.385 176.300 0.121 0.000 0.972 176 D CA 1.100 55.146 54.000 0.077 0.000 0.835 176 D CB -0.599 40.231 40.800 0.050 0.000 0.966 176 D HN 0.427 nan 8.370 nan 0.000 0.476 177 C N 1.084 120.441 119.300 0.095 0.000 2.432 177 C HA -0.057 4.403 4.460 -0.001 0.000 0.277 177 C C 2.897 177.930 174.990 0.073 0.000 1.249 177 C CA 0.797 59.860 59.018 0.075 0.000 1.725 177 C CB -1.010 26.755 27.740 0.042 0.000 2.028 177 C HN 0.368 nan 8.230 nan 0.000 0.477 178 A N -0.101 122.761 122.820 0.071 0.000 1.892 178 A HA -0.302 4.017 4.320 -0.001 0.000 0.218 178 A C 2.120 179.750 177.584 0.077 0.000 1.188 178 A CA 2.224 54.298 52.037 0.062 0.000 0.631 178 A CB -1.225 17.807 19.000 0.053 0.000 0.822 178 A HN 0.823 nan 8.150 nan 0.000 0.447 179 H N -0.143 118.939 119.070 0.020 0.000 2.319 179 H HA -0.137 4.418 4.556 -0.001 0.000 0.299 179 H C 1.909 177.254 175.328 0.027 0.000 1.092 179 H CA 2.114 58.173 56.048 0.018 0.000 1.302 179 H CB -0.057 29.716 29.762 0.018 0.000 1.373 179 H HN 0.661 nan 8.280 nan 0.000 0.497 180 E N 0.115 120.360 120.200 0.073 0.000 2.152 180 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 180 E C 2.502 179.140 176.600 0.063 0.000 0.983 180 E CA 0.494 56.920 56.400 0.042 0.000 0.818 180 E CB 0.187 29.951 29.700 0.108 0.000 0.758 180 E HN 0.466 nan 8.360 nan 0.000 0.467 181 L N 0.408 121.668 121.223 0.062 0.000 2.341 181 L HA -0.001 4.338 4.340 -0.001 0.000 0.214 181 L C 2.558 179.472 176.870 0.074 0.000 1.115 181 L CA 0.256 55.157 54.840 0.102 0.000 0.820 181 L CB -0.155 41.933 42.059 0.048 0.000 0.944 181 L HN 0.028 nan 8.230 nan 0.000 0.452 182 R N 1.371 121.865 120.500 -0.010 0.000 2.091 182 R HA -0.212 4.127 4.340 -0.001 0.000 0.238 182 R C 2.461 178.715 176.300 -0.077 0.000 1.136 182 R CA 1.880 57.955 56.100 -0.042 0.000 0.959 182 R CB -0.158 30.097 30.300 -0.076 0.000 0.856 182 R HN 0.392 nan 8.270 nan 0.000 0.437 183 R N -1.033 119.371 120.500 -0.160 0.000 2.237 183 R HA -0.104 4.236 4.340 -0.001 0.000 0.219 183 R C 0.727 176.827 176.300 -0.335 0.000 1.080 183 R CA 1.457 57.398 56.100 -0.265 0.000 0.995 183 R CB -0.335 29.750 30.300 -0.357 0.000 0.875 183 R HN 0.443 nan 8.270 nan 0.000 0.462 184 H N -0.088 118.958 119.070 -0.040 0.000 2.529 184 H HA 0.197 4.752 4.556 -0.001 0.000 0.277 184 H C 0.981 176.295 175.328 -0.024 0.000 1.004 184 H CA 0.545 56.574 56.048 -0.030 0.000 1.167 184 H CB 1.039 30.782 29.762 -0.032 0.000 1.445 184 H HN 0.581 nan 8.280 nan 0.000 0.554 185 G N 1.242 110.070 108.800 0.047 0.000 2.148 185 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 185 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 185 G C 0.195 175.116 174.900 0.035 0.000 0.981 185 G CA 0.457 45.574 45.100 0.029 0.000 0.670 185 G HN 0.239 nan 8.290 nan 0.000 0.528 186 V N 0.925 120.868 119.914 0.048 0.000 2.472 186 V HA 0.691 4.810 4.120 -0.001 0.000 0.290 186 V C 0.583 176.691 176.094 0.023 0.000 1.037 186 V CA -0.214 62.105 62.300 0.032 0.000 0.908 186 V CB 1.798 33.637 31.823 0.026 0.000 0.985 186 V HN 0.334 nan 8.190 nan 0.000 0.454 187 S N 2.296 118.006 115.700 0.018 0.000 2.608 187 S HA 0.628 5.097 4.470 -0.001 0.000 0.291 187 S C -0.602 174.006 174.600 0.014 0.000 1.146 187 S CA -0.495 57.714 58.200 0.016 0.000 1.043 187 S CB 1.595 64.805 63.200 0.017 0.000 1.037 187 S HN 0.919 nan 8.310 nan 0.000 0.520 188 C N 3.274 122.583 119.300 0.014 0.000 2.642 188 C HA 0.788 5.247 4.460 -0.001 0.000 0.344 188 C C -0.766 174.231 174.990 0.011 0.000 1.110 188 C CA -0.353 58.673 59.018 0.012 0.000 1.298 188 C CB -0.436 27.312 27.740 0.015 0.000 1.827 188 C HN 0.835 nan 8.230 nan 0.000 0.467 189 V N 3.170 123.089 119.914 0.007 0.000 3.074 189 V HA 0.881 5.000 4.120 -0.001 0.000 0.314 189 V C -0.288 175.808 176.094 0.003 0.000 1.117 189 V CA -0.341 61.959 62.300 -0.000 0.000 1.014 189 V CB 1.816 33.638 31.823 -0.001 0.000 1.057 189 V HN 0.910 nan 8.190 nan 0.000 0.438 190 S N 2.158 117.853 115.700 -0.008 0.000 2.438 190 S HA 0.679 5.149 4.470 -0.001 0.000 0.316 190 S C -0.869 173.739 174.600 0.013 0.000 1.084 190 S CA -0.495 57.723 58.200 0.031 0.000 1.107 190 S CB 0.668 63.908 63.200 0.068 0.000 0.981 190 S HN 1.020 nan 8.310 nan 0.000 0.466 191 L N 6.251 127.531 121.223 0.095 0.000 2.282 191 L HA 0.655 4.994 4.340 -0.001 0.000 0.288 191 L C -1.512 175.554 176.870 0.326 0.000 1.033 191 L CA -0.336 54.575 54.840 0.118 0.000 0.807 191 L CB 0.601 42.714 42.059 0.090 0.000 1.209 191 L HN 0.731 nan 8.230 nan 0.000 0.423 192 W N 7.307 128.621 121.300 0.023 0.000 2.298 192 W HA 0.460 5.120 4.660 -0.001 0.000 0.327 192 W C -1.742 174.801 176.519 0.040 0.000 0.988 192 W CA -2.305 55.059 57.345 0.031 0.000 1.448 192 W CB 0.514 29.991 29.460 0.028 0.000 1.243 192 W HN 0.494 nan 8.180 nan 0.000 0.388 193 P HA 0.141 nan 4.420 nan 0.000 0.255 193 P C 0.715 178.096 177.300 0.134 0.000 1.248 193 P CA 0.558 63.752 63.100 0.157 0.000 0.807 193 P CB 0.969 32.740 31.700 0.119 0.000 1.150 194 G N 0.073 108.959 108.800 0.143 0.000 2.733 194 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.686 194 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.686 194 G C -0.544 174.409 174.900 0.088 0.000 1.373 194 G CA -0.626 44.538 45.100 0.106 0.000 0.838 194 G HN 0.047 nan 8.290 nan 0.000 0.588 195 I N 1.809 122.427 120.570 0.081 0.000 2.379 195 I HA 0.220 4.389 4.170 -0.001 0.000 0.290 195 I C 1.984 178.126 176.117 0.042 0.000 1.063 195 I CA -0.068 61.278 61.300 0.076 0.000 1.351 195 I CB 0.362 38.419 38.000 0.095 0.000 1.410 195 I HN 0.683 nan 8.210 nan 0.000 0.505 196 V N 3.986 123.922 119.914 0.036 0.000 2.307 196 V HA -0.158 3.961 4.120 -0.001 0.000 0.245 196 V C 2.173 178.258 176.094 -0.015 0.000 1.045 196 V CA 2.162 64.470 62.300 0.013 0.000 1.024 196 V CB -0.597 31.234 31.823 0.013 0.000 0.651 196 V HN 1.017 nan 8.190 nan 0.000 0.449 197 Q N 0.420 120.199 119.800 -0.034 0.000 2.431 197 Q HA 0.219 4.558 4.340 -0.001 0.000 0.234 197 Q C 1.291 177.234 176.000 -0.096 0.000 1.203 197 Q CA 0.536 56.294 55.803 -0.076 0.000 0.902 197 Q CB -0.560 28.112 28.738 -0.109 0.000 1.455 197 Q HN 0.774 nan 8.270 nan 0.000 0.515 198 T N -2.546 111.968 114.554 -0.066 0.000 2.951 198 T HA -0.047 4.303 4.350 -0.001 0.000 0.268 198 T C 1.863 176.514 174.700 -0.082 0.000 1.073 198 T CA 1.543 63.611 62.100 -0.054 0.000 1.134 198 T CB -0.150 68.701 68.868 -0.028 0.000 0.884 198 T HN 0.874 nan 8.240 nan 0.000 0.479 199 E N 1.596 121.735 120.200 -0.102 0.000 2.130 199 E HA 0.034 4.383 4.350 -0.001 0.000 0.196 199 E C 2.660 179.145 176.600 -0.191 0.000 0.998 199 E CA 2.021 58.349 56.400 -0.120 0.000 0.806 199 E CB -1.663 27.967 29.700 -0.117 0.000 0.738 199 E HN 0.912 nan 8.360 nan 0.000 0.459 200 L N 0.047 121.088 121.223 -0.304 0.000 1.990 200 L HA 0.165 4.505 4.340 -0.001 0.000 0.213 200 L C 2.249 178.909 176.870 -0.350 0.000 1.072 200 L CA 2.097 56.571 54.840 -0.610 0.000 0.755 200 L CB -1.435 40.062 42.059 -0.937 0.000 0.889 200 L HN 0.536 nan 8.230 nan 0.000 0.432 225 S N 1.224 116.927 115.700 0.005 0.000 2.368 225 S HA 0.020 4.489 4.470 -0.001 0.000 0.224 225 S C 2.372 176.975 174.600 0.005 0.000 1.029 225 S CA 1.349 59.552 58.200 0.005 0.000 0.988 225 S CB -1.047 62.149 63.200 -0.006 0.000 0.838 225 S HN 1.155 nan 8.310 nan 0.000 0.462 226 A N 1.727 124.546 122.820 -0.000 0.000 1.869 226 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 226 A C 2.217 179.805 177.584 0.006 0.000 1.203 226 A CA 2.565 54.602 52.037 -0.000 0.000 0.638 226 A CB -1.546 17.452 19.000 -0.003 0.000 0.831 226 A HN 0.606 nan 8.150 nan 0.000 0.450 227 E N -1.188 119.017 120.200 0.009 0.000 2.085 227 E HA -0.194 4.155 4.350 -0.001 0.000 0.194 227 E C 2.025 178.637 176.600 0.020 0.000 0.994 227 E CA 2.155 58.563 56.400 0.014 0.000 0.801 227 E CB -1.738 27.971 29.700 0.015 0.000 0.743 227 E HN 0.666 nan 8.360 nan 0.000 0.453 228 T N 0.589 115.157 114.554 0.023 0.000 2.746 228 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 228 T C 2.434 177.154 174.700 0.034 0.000 1.039 228 T CA 2.575 64.695 62.100 0.033 0.000 1.142 228 T CB -0.579 68.310 68.868 0.035 0.000 0.866 228 T HN 0.786 nan 8.240 nan 0.000 0.444 229 T N 0.502 115.071 114.554 0.026 0.000 2.821 229 T HA -0.056 4.294 4.350 -0.001 0.000 0.267 229 T C 1.827 176.541 174.700 0.023 0.000 1.046 229 T CA 1.430 63.546 62.100 0.026 0.000 1.139 229 T CB -0.288 68.590 68.868 0.015 0.000 0.871 229 T HN 0.509 nan 8.240 nan 0.000 0.454 230 E N 0.525 120.735 120.200 0.018 0.000 2.077 230 E HA -0.106 4.244 4.350 -0.001 0.000 0.193 230 E C 2.129 178.741 176.600 0.020 0.000 0.989 230 E CA 0.983 57.392 56.400 0.015 0.000 0.800 230 E CB -0.256 29.451 29.700 0.011 0.000 0.746 230 E HN 0.438 nan 8.360 nan 0.000 0.452 231 L N 0.634 121.873 121.223 0.027 0.000 2.042 231 L HA -0.162 4.177 4.340 -0.001 0.000 0.210 231 L C 2.381 179.274 176.870 0.038 0.000 1.076 231 L CA 2.252 57.113 54.840 0.034 0.000 0.749 231 L CB -0.994 41.090 42.059 0.042 0.000 0.893 231 L HN 0.077 nan 8.230 nan 0.000 0.432 232 S N -0.509 115.216 115.700 0.042 0.000 2.370 232 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 232 S C 2.015 176.633 174.600 0.031 0.000 1.033 232 S CA 1.320 59.548 58.200 0.047 0.000 1.011 232 S CB -0.949 62.283 63.200 0.054 0.000 0.852 232 S HN 0.716 nan 8.310 nan 0.000 0.457 233 G N 1.017 109.830 108.800 0.023 0.000 2.421 233 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 233 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 233 G C 1.502 176.399 174.900 -0.005 0.000 1.171 233 G CA 0.873 45.980 45.100 0.011 0.000 0.775 233 G HN 0.546 nan 8.290 nan 0.000 0.543 234 K N -0.440 119.958 120.400 -0.004 0.000 2.063 234 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 234 K C 2.610 179.181 176.600 -0.047 0.000 1.048 234 K CA 1.191 57.466 56.287 -0.020 0.000 0.928 234 K CB -0.396 32.103 32.500 -0.002 0.000 0.713 234 K HN 0.331 nan 8.250 nan 0.000 0.442 235 C N 0.275 119.566 119.300 -0.014 0.000 2.429 235 C HA -0.090 4.370 4.460 -0.001 0.000 0.277 235 C C 2.646 177.598 174.990 -0.064 0.000 1.262 235 C CA 0.498 59.507 59.018 -0.016 0.000 1.733 235 C CB -0.573 27.196 27.740 0.049 0.000 2.010 235 C HN 0.266 nan 8.230 nan 0.000 0.483 236 V N 0.501 120.395 119.914 -0.034 0.000 2.427 236 V HA -0.164 3.956 4.120 -0.001 0.000 0.248 236 V C 2.386 178.437 176.094 -0.072 0.000 1.051 236 V CA 1.849 64.128 62.300 -0.034 0.000 1.048 236 V CB -0.662 31.159 31.823 -0.004 0.000 0.666 236 V HN 0.464 nan 8.190 nan 0.000 0.456 237 V N 0.403 120.267 119.914 -0.083 0.000 2.343 237 V HA -0.242 3.877 4.120 -0.001 0.000 0.247 237 V C 2.713 178.696 176.094 -0.185 0.000 1.051 237 V CA 1.959 64.199 62.300 -0.099 0.000 1.036 237 V CB -1.112 30.666 31.823 -0.075 0.000 0.654 237 V HN 0.553 nan 8.190 nan 0.000 0.451 238 A N -0.095 122.539 122.820 -0.310 0.000 1.877 238 A HA -0.167 4.152 4.320 -0.001 0.000 0.216 238 A C 2.224 179.426 177.584 -0.636 0.000 1.186 238 A CA 1.870 53.501 52.037 -0.676 0.000 0.620 238 A CB -0.578 17.719 19.000 -1.171 0.000 0.822 238 A HN 0.488 nan 8.150 nan 0.000 0.443 239 L N -0.755 120.243 121.223 -0.374 0.000 2.012 239 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 239 L C 2.996 179.823 176.870 -0.073 0.000 1.073 239 L CA 1.204 55.971 54.840 -0.121 0.000 0.748 239 L CB -0.498 41.546 42.059 -0.025 0.000 0.891 239 L HN 0.433 nan 8.230 nan 0.000 0.431 240 A N -0.625 122.147 122.820 -0.079 0.000 2.121 240 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 240 A C 2.013 179.572 177.584 -0.041 0.000 1.154 240 A CA 1.758 53.770 52.037 -0.041 0.000 0.679 240 A CB -0.652 18.329 19.000 -0.031 0.000 0.795 240 A HN 0.529 nan 8.150 nan 0.000 0.458 241 T N -3.527 110.983 114.554 -0.073 0.000 3.129 241 T HA 0.174 4.523 4.350 -0.001 0.000 0.267 241 T C -0.064 174.622 174.700 -0.024 0.000 1.018 241 T CA -0.008 62.062 62.100 -0.049 0.000 0.903 241 T CB -0.020 68.811 68.868 -0.062 0.000 1.067 241 T HN 0.175 nan 8.240 nan 0.000 0.549 242 D N 2.773 123.168 120.400 -0.007 0.000 2.316 242 D HA 0.271 4.910 4.640 -0.001 0.000 0.245 242 D C -1.611 174.722 176.300 0.056 0.000 1.171 242 D CA -2.299 51.745 54.000 0.073 0.000 0.856 242 D CB 1.974 42.873 40.800 0.164 0.000 1.090 242 D HN 0.009 nan 8.370 nan 0.000 0.476 243 P HA -0.050 nan 4.420 nan 0.000 0.221 243 P C 0.279 177.599 177.300 0.034 0.000 1.145 243 P CA 0.690 63.810 63.100 0.034 0.000 0.795 243 P CB 0.324 32.042 31.700 0.030 0.000 0.775 244 N N -0.847 117.881 118.700 0.046 0.000 2.279 244 N HA 0.053 4.792 4.740 -0.001 0.000 0.226 244 N C 1.190 176.724 175.510 0.040 0.000 1.126 244 N CA -0.215 52.856 53.050 0.035 0.000 0.846 244 N CB -0.406 38.099 38.487 0.029 0.000 1.050 244 N HN 0.077 nan 8.380 nan 0.000 0.502 245 I N 0.613 121.212 120.570 0.047 0.000 2.264 245 I HA -0.186 3.983 4.170 -0.001 0.000 0.248 245 I C 1.719 177.854 176.117 0.030 0.000 1.111 245 I CA 0.902 62.232 61.300 0.049 0.000 1.382 245 I CB -0.082 37.943 38.000 0.041 0.000 1.060 245 I HN 0.053 nan 8.210 nan 0.000 0.418 246 L N 0.430 121.665 121.223 0.020 0.000 2.191 246 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 246 L C 2.759 179.633 176.870 0.006 0.000 1.103 246 L CA 2.102 56.949 54.840 0.011 0.000 0.769 246 L CB -1.054 41.008 42.059 0.005 0.000 0.908 246 L HN 0.558 nan 8.230 nan 0.000 0.438 247 S N -1.731 113.972 115.700 0.006 0.000 2.447 247 S HA -0.117 4.352 4.470 -0.001 0.000 0.233 247 S C 1.781 176.379 174.600 -0.004 0.000 1.006 247 S CA 0.993 59.192 58.200 -0.001 0.000 0.957 247 S CB -0.579 62.619 63.200 -0.004 0.000 0.773 247 S HN 0.502 nan 8.310 nan 0.000 0.507 248 L N 1.246 122.470 121.223 0.003 0.000 2.567 248 L HA 0.256 4.595 4.340 -0.001 0.000 0.225 248 L C 1.322 178.189 176.870 -0.004 0.000 1.119 248 L CA -0.162 54.676 54.840 -0.004 0.000 0.871 248 L CB -0.317 41.750 42.059 0.012 0.000 1.036 248 L HN 0.227 nan 8.230 nan 0.000 0.459 249 S N 0.340 116.042 115.700 0.003 0.000 2.546 249 S HA 0.272 4.742 4.470 -0.001 0.000 0.290 249 S C 1.262 175.865 174.600 0.005 0.000 1.290 249 S CA 0.830 59.034 58.200 0.006 0.000 1.069 249 S CB 0.402 63.608 63.200 0.010 0.000 0.846 249 S HN 0.634 nan 8.310 nan 0.000 0.495 250 G N 3.881 112.686 108.800 0.007 0.000 2.175 250 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.244 250 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.244 250 G C -0.016 174.877 174.900 -0.012 0.000 0.982 250 G CA 0.264 45.371 45.100 0.012 0.000 0.641 250 G HN 0.698 nan 8.290 nan 0.000 0.527 251 K N 0.039 120.419 120.400 -0.033 0.000 2.087 251 K HA 0.626 4.945 4.320 -0.001 0.000 0.255 251 K C 0.278 176.805 176.600 -0.121 0.000 0.988 251 K CA -0.766 55.477 56.287 -0.074 0.000 0.915 251 K CB 2.213 34.667 32.500 -0.077 0.000 1.043 251 K HN -0.001 nan 8.250 nan 0.000 0.457 252 V N 3.571 123.356 119.914 -0.215 0.000 2.488 252 V HA 0.168 4.287 4.120 -0.001 0.000 0.277 252 V C -0.187 175.647 176.094 -0.433 0.000 1.046 252 V CA -0.317 61.725 62.300 -0.429 0.000 0.986 252 V CB 0.352 31.751 31.823 -0.706 0.000 0.989 252 V HN 0.487 nan 8.190 nan 0.000 0.475 253 L N 7.628 128.614 121.223 -0.394 0.000 2.401 253 L HA 0.412 4.752 4.340 -0.001 0.000 0.263 253 L C -2.580 174.178 176.870 -0.187 0.000 1.004 253 L CA -1.785 52.919 54.840 -0.226 0.000 0.881 253 L CB 1.861 43.869 42.059 -0.086 0.000 1.219 253 L HN 0.427 nan 8.230 nan 0.000 0.441 254 P HA 0.029 nan 4.420 nan 0.000 0.267 254 P C 0.858 178.193 177.300 0.057 0.000 1.205 254 P CA -0.023 63.091 63.100 0.024 0.000 0.765 254 P CB 1.072 32.791 31.700 0.032 0.000 0.828 255 S N 1.451 117.215 115.700 0.107 0.000 2.399 255 S HA -0.198 4.271 4.470 -0.001 0.000 0.231 255 S C 1.712 176.359 174.600 0.080 0.000 1.022 255 S CA 1.174 59.429 58.200 0.093 0.000 0.983 255 S CB -1.450 61.810 63.200 0.099 0.000 0.803 255 S HN 0.465 nan 8.310 nan 0.000 0.480 256 C N 2.185 121.530 119.300 0.075 0.000 2.413 256 C HA -0.059 4.401 4.460 -0.001 0.000 0.276 256 C C 2.614 177.629 174.990 0.041 0.000 1.248 256 C CA 0.892 59.945 59.018 0.059 0.000 1.742 256 C CB -1.316 26.459 27.740 0.058 0.000 2.017 256 C HN 0.589 nan 8.230 nan 0.000 0.481 257 D N 0.714 121.130 120.400 0.027 0.000 2.144 257 D HA -0.076 4.564 4.640 -0.001 0.000 0.199 257 D C 2.077 178.372 176.300 -0.008 0.000 0.984 257 D CA 1.024 55.022 54.000 -0.003 0.000 0.834 257 D CB -0.411 40.372 40.800 -0.028 0.000 0.955 257 D HN 0.467 nan 8.370 nan 0.000 0.465 258 L N 0.770 122.015 121.223 0.037 0.000 2.083 258 L HA -0.143 4.197 4.340 -0.001 0.000 0.209 258 L C 2.598 179.567 176.870 0.165 0.000 1.083 258 L CA 0.928 55.833 54.840 0.108 0.000 0.752 258 L CB -0.466 41.725 42.059 0.220 0.000 0.899 258 L HN -0.033 nan 8.230 nan 0.000 0.433 259 A N 0.555 123.447 122.820 0.121 0.000 1.892 259 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 259 A C 2.402 180.026 177.584 0.066 0.000 1.188 259 A CA 1.875 53.977 52.037 0.107 0.000 0.631 259 A CB -0.502 18.541 19.000 0.071 0.000 0.822 259 A HN 0.367 nan 8.150 nan 0.000 0.447 260 R N -1.181 119.330 120.500 0.018 0.000 2.075 260 R HA -0.081 4.258 4.340 -0.001 0.000 0.232 260 R C 2.539 178.798 176.300 -0.068 0.000 1.126 260 R CA 1.345 57.436 56.100 -0.015 0.000 0.963 260 R CB -0.357 29.930 30.300 -0.023 0.000 0.858 260 R HN 0.627 nan 8.270 nan 0.000 0.435 261 R N 0.173 120.581 120.500 -0.153 0.000 2.105 261 R HA -0.121 4.219 4.340 -0.001 0.000 0.239 261 R C 0.010 176.073 176.300 -0.395 0.000 1.135 261 R CA 1.315 57.204 56.100 -0.353 0.000 0.967 261 R CB 0.028 29.973 30.300 -0.591 0.000 0.861 261 R HN 0.082 nan 8.270 nan 0.000 0.442 262 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 262 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 262 Y CA 0.000 58.101 58.100 0.001 0.000 1.940 262 Y CB 0.000 38.461 38.460 0.002 0.000 1.050 262 Y HN 0.000 nan 8.280 nan 0.000 0.758