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 2dq4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRALAKLAPE EGLTLVDRPV PEPGPGEILV RVEAASICGT DLHIWKWDAW DATA SEQUENCE ARGRIRPPLV TGHEFSGVVE AVGPGVRRPQ VGDHVSLESH IVCHACPACR DATA SEQUENCE TGNYHVCLNT QILGVDRDGG FAEYVVVPAE NAWVNPKDLP FEVAAILEPF DATA SEQUENCE GNAVHTVYAG SGVSGKSVLI TGAGPIGLMA AMVVRASGAG PILVSDPNPY DATA SEQUENCE RLAFARPYAD RLVNPLEEDL LEVVRRVTGS GVEVLLEFSG NEAAIHQGLM DATA SEQUENCE ALIPGGEARI LGIPSDPIRF DLAGELVMRG ITAFGIAGRR LWQTWMQGTA DATA SEQUENCE LVYSGRVDLS PLLTHRLPLS RYREAFGLLA SGQAVKVILD PKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.357 55.300 0.095 0.000 0.988 1 M CB 0.000 32.684 32.600 0.139 0.000 1.302 2 R N 3.049 123.584 120.500 0.058 0.000 2.410 2 R HA 0.883 5.223 4.340 0.000 0.000 0.288 2 R C -1.288 175.031 176.300 0.032 0.000 1.051 2 R CA 0.424 56.546 56.100 0.037 0.000 1.021 2 R CB 1.407 31.724 30.300 0.029 0.000 1.032 2 R HN 0.812 nan 8.270 nan 0.000 0.481 3 A N 3.875 126.709 122.820 0.024 0.000 2.606 3 A HA 0.467 4.788 4.320 0.000 0.000 0.293 3 A C -2.017 175.569 177.584 0.004 0.000 1.082 3 A CA -0.754 51.299 52.037 0.026 0.000 0.685 3 A CB 1.697 20.715 19.000 0.030 0.000 1.284 3 A HN 0.569 nan 8.150 nan 0.000 0.408 4 L N 1.379 122.612 121.223 0.018 0.000 2.319 4 L HA 0.850 5.190 4.340 0.000 0.000 0.281 4 L C -0.005 176.875 176.870 0.016 0.000 1.005 4 L CA 0.063 54.869 54.840 -0.057 0.000 0.828 4 L CB 0.974 42.961 42.059 -0.120 0.000 1.227 4 L HN 1.274 nan 8.230 nan 0.000 0.415 5 A N 4.059 126.861 122.820 -0.029 0.000 2.454 5 A HA 0.744 5.064 4.320 0.000 0.000 0.302 5 A C -1.195 176.376 177.584 -0.023 0.000 1.079 5 A CA -0.838 51.202 52.037 0.005 0.000 0.731 5 A CB 1.394 20.396 19.000 0.003 0.000 1.299 5 A HN 0.555 nan 8.150 nan 0.000 0.413 6 K N 1.853 122.254 120.400 0.002 0.000 2.263 6 K HA 0.515 4.835 4.320 0.000 0.000 0.282 6 K C -0.254 176.297 176.600 -0.082 0.000 1.089 6 K CA 0.028 56.284 56.287 -0.052 0.000 0.907 6 K CB -0.143 32.367 32.500 0.016 0.000 1.148 6 K HN 0.594 nan 8.250 nan 0.000 0.470 7 L N 1.994 123.145 121.223 -0.121 0.000 2.416 7 L HA 0.353 4.693 4.340 0.000 0.000 0.216 7 L C 0.662 177.447 176.870 -0.141 0.000 1.098 7 L CA 0.135 54.912 54.840 -0.104 0.000 0.840 7 L CB 0.146 42.154 42.059 -0.085 0.000 0.981 7 L HN 0.690 nan 8.230 nan 0.000 0.462 8 A N -0.919 121.761 122.820 -0.233 0.000 2.564 8 A HA 0.665 4.986 4.320 0.000 0.000 0.288 8 A C -2.508 174.764 177.584 -0.519 0.000 1.164 8 A CA -1.058 50.818 52.037 -0.269 0.000 0.712 8 A CB 0.589 19.461 19.000 -0.215 0.000 1.303 8 A HN -0.209 nan 8.150 nan 0.000 0.418 9 P HA 0.195 nan 4.420 nan 0.000 0.230 9 P C -0.790 175.880 177.300 -1.050 0.000 1.791 9 P CA 0.540 63.186 63.100 -0.756 0.000 1.020 9 P CB -0.342 31.351 31.700 -0.013 0.000 1.977 10 E N -0.041 119.316 120.200 -1.404 0.000 2.454 10 E HA 0.298 4.648 4.350 0.000 0.000 0.279 10 E C -0.964 175.236 176.600 -0.668 0.000 1.029 10 E CA -1.151 54.748 56.400 -0.836 0.000 0.831 10 E CB 1.076 30.527 29.700 -0.415 0.000 1.405 10 E HN 0.155 nan 8.360 nan 0.000 0.463 11 E N 0.267 120.279 120.200 -0.314 0.000 2.416 11 E HA 0.466 4.816 4.350 0.000 0.000 0.254 11 E C 0.670 176.976 176.600 -0.490 0.000 1.241 11 E CA -0.247 55.973 56.400 -0.300 0.000 0.969 11 E CB 0.160 29.706 29.700 -0.257 0.000 0.999 11 E HN 0.962 nan 8.360 nan 0.000 0.481 12 G N -0.628 107.664 108.800 -0.846 0.000 2.828 12 G HA2 -0.151 3.809 3.960 0.000 0.000 0.463 12 G HA3 -0.151 3.809 3.960 0.000 0.000 0.463 12 G C -0.873 173.735 174.900 -0.486 0.000 1.394 12 G CA -0.311 44.185 45.100 -1.007 0.000 0.862 12 G HN 0.468 nan 8.290 nan 0.000 0.540 13 L N -0.825 120.263 121.223 -0.225 0.000 2.359 13 L HA 0.797 5.137 4.340 0.000 0.000 0.256 13 L C 0.010 176.813 176.870 -0.112 0.000 1.026 13 L CA -1.026 53.747 54.840 -0.111 0.000 0.828 13 L CB 2.790 44.794 42.059 -0.091 0.000 1.406 13 L HN 0.759 nan 8.230 nan 0.000 0.413 14 T N 1.832 116.310 114.554 -0.127 0.000 2.841 14 T HA 0.413 4.764 4.350 0.000 0.000 0.285 14 T C -0.783 173.863 174.700 -0.091 0.000 0.991 14 T CA -0.432 61.626 62.100 -0.071 0.000 0.966 14 T CB 1.773 70.612 68.868 -0.048 0.000 0.962 14 T HN 0.198 nan 8.240 nan 0.000 0.438 15 L N 5.185 126.387 121.223 -0.035 0.000 2.410 15 L HA 0.516 4.856 4.340 0.000 0.000 0.273 15 L C -0.548 176.326 176.870 0.007 0.000 1.144 15 L CA 0.559 55.391 54.840 -0.013 0.000 0.863 15 L CB 0.017 42.139 42.059 0.105 0.000 1.140 15 L HN 0.486 nan 8.230 nan 0.000 0.463 16 V N 3.550 123.464 119.914 -0.001 0.000 3.158 16 V HA 0.532 4.652 4.120 0.000 0.000 0.311 16 V C -0.880 175.223 176.094 0.015 0.000 1.181 16 V CA -1.080 61.224 62.300 0.006 0.000 1.054 16 V CB 2.412 34.234 31.823 -0.002 0.000 1.085 16 V HN 0.604 nan 8.190 nan 0.000 0.446 17 D N 1.664 122.073 120.400 0.015 0.000 2.391 17 D HA 0.565 5.205 4.640 0.000 0.000 0.245 17 D C -0.877 175.432 176.300 0.016 0.000 1.069 17 D CA -0.488 53.523 54.000 0.019 0.000 0.831 17 D CB 2.033 42.843 40.800 0.017 0.000 1.204 17 D HN 0.288 nan 8.370 nan 0.000 0.503 18 R N 1.790 122.303 120.500 0.021 0.000 2.837 18 R HA 0.523 4.863 4.340 0.000 0.000 0.271 18 R C -2.562 173.746 176.300 0.014 0.000 0.993 18 R CA -1.653 54.457 56.100 0.016 0.000 0.931 18 R CB 1.910 32.222 30.300 0.021 0.000 1.206 18 R HN 0.286 nan 8.270 nan 0.000 0.474 19 P HA 0.157 nan 4.420 nan 0.000 0.277 19 P C -0.169 177.118 177.300 -0.021 0.000 1.240 19 P CA -0.442 62.650 63.100 -0.013 0.000 0.798 19 P CB 0.768 32.459 31.700 -0.016 0.000 0.979 20 V N 4.600 124.476 119.914 -0.064 0.000 2.485 20 V HA 0.066 4.186 4.120 0.000 0.000 0.287 20 V C -1.121 174.922 176.094 -0.084 0.000 1.022 20 V CA -0.732 61.497 62.300 -0.118 0.000 1.067 20 V CB -0.340 31.289 31.823 -0.323 0.000 0.967 20 V HN 0.666 nan 8.190 nan 0.000 0.479 21 P HA 0.252 nan 4.420 nan 0.000 0.272 21 P C -0.566 176.719 177.300 -0.024 0.000 1.240 21 P CA -0.393 62.700 63.100 -0.012 0.000 0.791 21 P CB 1.071 32.784 31.700 0.022 0.000 0.978 22 E N 1.172 121.366 120.200 -0.010 0.000 2.199 22 E HA 0.348 4.698 4.350 0.000 0.000 0.269 22 E C -2.171 174.435 176.600 0.011 0.000 0.899 22 E CA -1.993 54.402 56.400 -0.009 0.000 0.772 22 E CB 1.625 31.316 29.700 -0.014 0.000 1.155 22 E HN 0.421 nan 8.360 nan 0.000 0.408 23 P HA 0.134 nan 4.420 nan 0.000 0.287 23 P C -0.161 177.151 177.300 0.021 0.000 1.281 23 P CA -0.141 62.976 63.100 0.028 0.000 0.781 23 P CB 1.364 33.085 31.700 0.036 0.000 0.903 24 G N 4.484 113.298 108.800 0.023 0.000 2.531 24 G HA2 0.397 4.357 3.960 0.000 0.000 0.253 24 G HA3 0.397 4.357 3.960 0.000 0.000 0.253 24 G C -2.577 172.334 174.900 0.019 0.000 1.439 24 G CA -1.442 43.669 45.100 0.018 0.000 1.056 24 G HN 0.322 nan 8.290 nan 0.000 0.555 25 P HA 0.256 nan 4.420 nan 0.000 0.271 25 P C 0.663 177.974 177.300 0.018 0.000 1.216 25 P CA 1.246 64.354 63.100 0.014 0.000 0.771 25 P CB 1.061 32.767 31.700 0.011 0.000 0.864 26 G N 1.396 110.205 108.800 0.015 0.000 2.184 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 26 G C -0.057 174.860 174.900 0.029 0.000 0.975 26 G CA 0.019 45.130 45.100 0.017 0.000 0.642 26 G HN 0.568 nan 8.290 nan 0.000 0.536 27 E N -0.456 119.764 120.200 0.032 0.000 2.299 27 E HA 0.785 5.135 4.350 0.000 0.000 0.260 27 E C 0.430 177.056 176.600 0.044 0.000 0.944 27 E CA -0.687 55.740 56.400 0.045 0.000 0.815 27 E CB 1.959 31.689 29.700 0.051 0.000 1.252 27 E HN 0.621 nan 8.360 nan 0.000 0.418 28 I N -1.846 118.760 120.570 0.060 0.000 3.145 28 I HA 0.592 4.762 4.170 0.000 0.000 0.313 28 I C -1.491 174.678 176.117 0.087 0.000 1.122 28 I CA -1.391 59.948 61.300 0.064 0.000 0.987 28 I CB 1.635 39.672 38.000 0.062 0.000 1.236 28 I HN 0.345 nan 8.210 nan 0.000 0.453 29 L N 4.001 125.281 121.223 0.095 0.000 2.316 29 L HA 0.603 4.943 4.340 0.000 0.000 0.280 29 L C -1.061 175.910 176.870 0.168 0.000 1.006 29 L CA -0.394 54.523 54.840 0.129 0.000 0.836 29 L CB 1.479 43.599 42.059 0.102 0.000 1.221 29 L HN 0.505 nan 8.230 nan 0.000 0.418 30 V N 5.384 125.410 119.914 0.186 0.000 2.439 30 V HA 0.452 4.573 4.120 0.000 0.000 0.282 30 V C 0.330 176.485 176.094 0.101 0.000 1.039 30 V CA -0.631 61.767 62.300 0.164 0.000 0.913 30 V CB 1.319 33.276 31.823 0.223 0.000 0.983 30 V HN 0.741 nan 8.190 nan 0.000 0.460 31 R N 4.181 124.671 120.500 -0.015 0.000 2.235 31 R HA 0.431 4.771 4.340 0.000 0.000 0.338 31 R C -0.876 175.246 176.300 -0.297 0.000 1.087 31 R CA -0.451 55.428 56.100 -0.368 0.000 0.948 31 R CB 0.772 30.895 30.300 -0.295 0.000 1.099 31 R HN 0.608 nan 8.270 nan 0.000 0.483 32 V N 5.047 124.790 119.914 -0.285 0.000 2.599 32 V HA -0.020 4.100 4.120 0.000 0.000 0.300 32 V C 1.009 176.953 176.094 -0.250 0.000 1.034 32 V CA 0.421 62.622 62.300 -0.164 0.000 1.115 32 V CB 1.224 32.960 31.823 -0.145 0.000 0.934 32 V HN 0.857 nan 8.190 nan 0.000 0.485 33 E N 2.766 122.793 120.200 -0.289 0.000 2.447 33 E HA 0.418 4.768 4.350 0.000 0.000 0.204 33 E C 0.429 176.935 176.600 -0.156 0.000 0.977 33 E CA 0.630 56.783 56.400 -0.411 0.000 0.950 33 E CB 1.355 30.385 29.700 -1.116 0.000 0.975 33 E HN 0.802 nan 8.360 nan 0.000 0.496 34 A N 0.572 123.387 122.820 -0.008 0.000 2.582 34 A HA 0.694 5.014 4.320 0.000 0.000 0.297 34 A C -1.488 176.204 177.584 0.180 0.000 1.059 34 A CA -0.078 52.012 52.037 0.088 0.000 0.705 34 A CB 1.361 20.444 19.000 0.138 0.000 1.279 34 A HN 0.051 nan 8.150 nan 0.000 0.404 35 A N 0.532 123.461 122.820 0.182 0.000 2.469 35 A HA 0.990 5.310 4.320 0.000 0.000 0.299 35 A C -0.171 177.543 177.584 0.218 0.000 1.098 35 A CA -0.027 52.189 52.037 0.298 0.000 0.737 35 A CB 1.699 20.974 19.000 0.459 0.000 1.312 35 A HN 1.984 nan 8.150 nan 0.000 0.414 36 S N -0.812 115.030 115.700 0.238 0.000 2.704 36 S HA 0.869 5.340 4.470 0.000 0.000 0.296 36 S C -1.122 173.557 174.600 0.132 0.000 1.138 36 S CA -0.556 57.704 58.200 0.101 0.000 0.875 36 S CB 0.804 64.017 63.200 0.022 0.000 1.151 36 S HN 0.706 nan 8.310 nan 0.000 0.500 37 I N 1.353 121.912 120.570 -0.019 0.000 2.730 37 I HA 0.693 4.863 4.170 0.000 0.000 0.298 37 I C -0.231 175.812 176.117 -0.123 0.000 1.089 37 I CA -0.960 60.306 61.300 -0.057 0.000 1.041 37 I CB 1.739 39.535 38.000 -0.340 0.000 1.235 37 I HN 0.862 nan 8.210 nan 0.000 0.423 38 C N 1.078 120.334 119.300 -0.074 0.000 3.318 38 C HA 0.731 5.191 4.460 0.000 0.000 0.329 38 C C 1.735 176.689 174.990 -0.060 0.000 1.449 38 C CA 0.181 59.161 59.018 -0.063 0.000 1.397 38 C CB 0.974 28.715 27.740 0.002 0.000 1.810 38 C HN 1.027 nan 8.230 nan 0.000 0.449 39 G N 0.960 109.690 108.800 -0.116 0.000 2.597 39 G HA2 -0.212 3.749 3.960 0.000 0.000 0.222 39 G HA3 -0.212 3.749 3.960 0.000 0.000 0.222 39 G C 1.226 175.915 174.900 -0.352 0.000 1.135 39 G CA 2.260 47.215 45.100 -0.242 0.000 0.759 39 G HN 1.011 nan 8.290 nan 0.000 0.595 40 T N 0.930 115.367 114.554 -0.196 0.000 2.652 40 T HA -0.119 4.232 4.350 0.000 0.000 0.267 40 T C 2.012 176.752 174.700 0.067 0.000 1.039 40 T CA 1.493 63.482 62.100 -0.186 0.000 1.153 40 T CB -0.348 68.451 68.868 -0.114 0.000 0.863 40 T HN 0.265 nan 8.240 nan 0.000 0.428 41 D N 0.898 121.440 120.400 0.237 0.000 2.149 41 D HA -0.045 4.595 4.640 0.000 0.000 0.198 41 D C 2.109 178.713 176.300 0.506 0.000 0.990 41 D CA 0.586 54.845 54.000 0.432 0.000 0.839 41 D CB -0.317 40.735 40.800 0.419 0.000 0.948 41 D HN 0.273 nan 8.370 nan 0.000 0.460 42 L N 0.644 122.026 121.223 0.265 0.000 2.017 42 L HA -0.202 4.138 4.340 0.000 0.000 0.208 42 L C 2.481 179.583 176.870 0.387 0.000 1.073 42 L CA 1.357 56.389 54.840 0.321 0.000 0.745 42 L CB -0.261 41.835 42.059 0.061 0.000 0.894 42 L HN 0.110 nan 8.230 nan 0.000 0.432 43 H N 0.033 119.249 119.070 0.244 0.000 2.319 43 H HA -0.203 4.353 4.556 0.000 0.000 0.297 43 H C 2.296 177.875 175.328 0.419 0.000 1.097 43 H CA 1.995 58.193 56.048 0.251 0.000 1.285 43 H CB -0.405 29.398 29.762 0.068 0.000 1.368 43 H HN 0.411 nan 8.280 nan 0.000 0.495 44 I N -0.429 120.515 120.570 0.622 0.000 2.315 44 I HA -0.274 3.896 4.170 0.000 0.000 0.248 44 I C 2.752 179.212 176.117 0.572 0.000 1.117 44 I CA 0.805 62.483 61.300 0.630 0.000 1.404 44 I CB -0.281 38.070 38.000 0.585 0.000 1.071 44 I HN 0.339 nan 8.210 nan 0.000 0.419 45 W N 3.501 125.003 121.300 0.337 0.000 2.311 45 W HA -0.295 4.365 4.660 0.000 0.000 0.326 45 W C 2.068 178.718 176.519 0.219 0.000 1.239 45 W CA 1.947 59.402 57.345 0.183 0.000 1.258 45 W CB -0.118 29.485 29.460 0.238 0.000 1.165 45 W HN 0.126 nan 8.180 nan 0.000 0.466 46 K N -0.049 120.542 120.400 0.319 0.000 2.555 46 K HA -0.172 4.148 4.320 0.000 0.000 0.193 46 K C 0.753 177.532 176.600 0.298 0.000 1.032 46 K CA 0.648 57.049 56.287 0.191 0.000 1.004 46 K CB -0.901 31.761 32.500 0.270 0.000 0.804 46 K HN 0.263 nan 8.250 nan 0.000 0.496 47 W N 3.878 125.240 121.300 0.103 0.000 6.880 47 W HA -0.229 4.431 4.660 0.000 0.000 0.423 47 W C -1.195 175.385 176.519 0.102 0.000 1.695 47 W CA 0.716 58.116 57.345 0.093 0.000 1.126 47 W CB -1.215 28.250 29.460 0.008 0.000 2.925 47 W HN 0.480 nan 8.180 nan 0.000 1.530 48 D N 0.497 120.951 120.400 0.091 0.000 2.511 48 D HA 0.609 5.250 4.640 0.000 0.000 0.276 48 D C 1.325 177.523 176.300 -0.169 0.000 1.220 48 D CA 0.187 54.187 54.000 0.001 0.000 1.077 48 D CB -0.217 40.644 40.800 0.102 0.000 1.126 48 D HN -0.010 nan 8.370 nan 0.000 0.583 49 A N -0.457 122.295 122.820 -0.113 0.000 1.859 49 A HA -0.219 4.101 4.320 0.000 0.000 0.218 49 A C 1.983 179.449 177.584 -0.197 0.000 1.209 49 A CA 2.432 54.375 52.037 -0.156 0.000 0.639 49 A CB -1.853 17.099 19.000 -0.080 0.000 0.835 49 A HN 0.788 nan 8.150 nan 0.000 0.450 50 W N 0.289 121.425 121.300 -0.274 0.000 2.285 50 W HA -0.288 4.372 4.660 0.000 0.000 0.333 50 W C 2.608 178.967 176.519 -0.266 0.000 1.290 50 W CA 3.345 60.525 57.345 -0.275 0.000 1.234 50 W CB -0.683 28.535 29.460 -0.404 0.000 1.154 50 W HN 0.442 nan 8.180 nan 0.000 0.463 51 A N 0.466 123.279 122.820 -0.011 0.000 1.892 51 A HA -0.280 4.040 4.320 0.000 0.000 0.218 51 A C 2.085 179.186 177.584 -0.804 0.000 1.188 51 A CA 2.241 54.106 52.037 -0.288 0.000 0.631 51 A CB -1.098 17.943 19.000 0.068 0.000 0.822 51 A HN 0.465 nan 8.150 nan 0.000 0.447 52 R N -1.329 118.596 120.500 -0.959 0.000 2.112 52 R HA -0.186 4.154 4.340 0.000 0.000 0.242 52 R C 2.119 178.083 176.300 -0.559 0.000 1.137 52 R CA 1.541 57.057 56.100 -0.973 0.000 0.944 52 R CB -0.667 29.232 30.300 -0.668 0.000 0.857 52 R HN 0.546 nan 8.270 nan 0.000 0.435 53 G N -0.788 107.721 108.800 -0.486 0.000 2.920 53 G HA2 -0.122 3.839 3.960 0.000 0.000 0.208 53 G HA3 -0.122 3.839 3.960 0.000 0.000 0.208 53 G C 1.324 175.971 174.900 -0.422 0.000 1.159 53 G CA -0.058 44.818 45.100 -0.374 0.000 0.784 53 G HN 0.135 nan 8.290 nan 0.000 0.535 54 R N -0.614 119.547 120.500 -0.566 0.000 2.428 54 R HA 0.264 4.604 4.340 0.000 0.000 0.193 54 R C 0.680 176.788 176.300 -0.321 0.000 0.852 54 R CA -0.099 55.671 56.100 -0.550 0.000 1.055 54 R CB -0.122 29.544 30.300 -1.056 0.000 1.343 54 R HN 0.072 nan 8.270 nan 0.000 0.655 55 I N 3.061 123.480 120.570 -0.251 0.000 2.575 55 I HA 0.259 4.429 4.170 0.000 0.000 0.285 55 I C -0.224 175.968 176.117 0.125 0.000 1.085 55 I CA -0.051 61.267 61.300 0.032 0.000 1.403 55 I CB 0.808 38.981 38.000 0.288 0.000 1.409 55 I HN 0.156 nan 8.210 nan 0.000 0.557 56 R N 5.454 126.021 120.500 0.113 0.000 2.487 56 R HA 0.400 4.740 4.340 0.000 0.000 0.288 56 R C -2.498 173.854 176.300 0.086 0.000 1.394 56 R CA -1.879 54.280 56.100 0.099 0.000 1.155 56 R CB 0.711 31.037 30.300 0.043 0.000 1.156 56 R HN 0.324 nan 8.270 nan 0.000 0.553 57 P HA 0.056 nan 4.420 nan 0.000 0.267 57 P C -2.148 175.160 177.300 0.015 0.000 1.201 57 P CA -0.610 62.505 63.100 0.025 0.000 0.775 57 P CB 0.167 31.840 31.700 -0.046 0.000 0.854 58 P HA 0.333 nan 4.420 nan 0.000 0.284 58 P C -1.453 175.860 177.300 0.022 0.000 1.253 58 P CA -0.211 62.889 63.100 -0.000 0.000 0.800 58 P CB 0.858 32.555 31.700 -0.006 0.000 0.961 59 L N 3.509 124.751 121.223 0.032 0.000 2.505 59 L HA 0.320 4.661 4.340 0.000 0.000 0.266 59 L C -1.262 175.645 176.870 0.062 0.000 0.954 59 L CA -0.766 54.107 54.840 0.055 0.000 0.852 59 L CB 2.206 44.316 42.059 0.085 0.000 1.282 59 L HN 0.053 nan 8.230 nan 0.000 0.403 60 V N 4.424 124.370 119.914 0.054 0.000 2.405 60 V HA 0.322 4.442 4.120 0.000 0.000 0.264 60 V C 0.957 177.088 176.094 0.062 0.000 1.048 60 V CA 0.407 62.742 62.300 0.058 0.000 0.966 60 V CB 0.702 32.544 31.823 0.032 0.000 1.015 60 V HN 0.969 nan 8.190 nan 0.000 0.477 61 T N 2.146 116.769 114.554 0.115 0.000 2.771 61 T HA 0.673 5.023 4.350 0.000 0.000 0.290 61 T C 0.445 174.912 174.700 -0.389 0.000 1.005 61 T CA 0.059 62.191 62.100 0.053 0.000 0.944 61 T CB 1.268 70.285 68.868 0.248 0.000 1.147 61 T HN 1.864 nan 8.240 nan 0.000 0.534 62 G N 0.899 109.267 108.800 -0.720 0.000 3.355 62 G HA2 0.091 4.052 3.960 0.000 0.000 0.686 62 G HA3 0.091 4.052 3.960 0.000 0.000 0.686 62 G C -0.140 174.576 174.900 -0.308 0.000 1.097 62 G CA -0.069 44.161 45.100 -1.450 0.000 0.881 62 G HN 1.465 nan 8.290 nan 0.000 0.550 63 H N 0.135 119.145 119.070 -0.101 0.000 3.233 63 H HA 0.295 4.851 4.556 0.000 0.000 0.263 63 H C 0.089 175.541 175.328 0.207 0.000 1.168 63 H CA 0.349 56.509 56.048 0.186 0.000 1.159 63 H CB 1.050 30.894 29.762 0.135 0.000 1.593 63 H HN 0.548 nan 8.280 nan 0.000 0.580 64 E N 1.755 121.911 120.200 -0.073 0.000 2.173 64 E HA 0.381 4.731 4.350 0.000 0.000 0.249 64 E C -1.284 175.454 176.600 0.229 0.000 0.923 64 E CA -0.644 55.763 56.400 0.011 0.000 0.754 64 E CB 0.988 30.630 29.700 -0.096 0.000 1.177 64 E HN 0.330 nan 8.360 nan 0.000 0.430 65 F N -0.923 119.077 119.950 0.083 0.000 2.662 65 F HA 0.746 5.273 4.527 0.000 0.000 0.312 65 F C -0.668 175.221 175.800 0.148 0.000 1.113 65 F CA -1.105 56.959 58.000 0.106 0.000 0.951 65 F CB 1.659 40.709 39.000 0.084 0.000 1.344 65 F HN 0.066 nan 8.300 nan 0.000 0.462 66 S N -0.178 115.719 115.700 0.329 0.000 2.627 66 S HA 0.969 5.439 4.470 0.000 0.000 0.283 66 S C -0.573 174.179 174.600 0.253 0.000 1.127 66 S CA 0.091 58.460 58.200 0.282 0.000 0.863 66 S CB 1.666 65.073 63.200 0.344 0.000 1.121 66 S HN 1.781 nan 8.310 nan 0.000 0.479 67 G N 0.594 109.518 108.800 0.207 0.000 2.364 67 G HA2 0.482 4.442 3.960 0.000 0.000 0.286 67 G HA3 0.482 4.442 3.960 0.000 0.000 0.286 67 G C -1.965 172.934 174.900 -0.003 0.000 1.241 67 G CA -0.079 44.980 45.100 -0.069 0.000 0.887 67 G HN 0.973 nan 8.290 nan 0.000 0.484 68 V N 0.068 119.938 119.914 -0.074 0.000 2.680 68 V HA 0.530 4.650 4.120 0.000 0.000 0.309 68 V C 0.101 176.247 176.094 0.087 0.000 1.052 68 V CA -0.724 61.598 62.300 0.037 0.000 0.908 68 V CB 1.896 33.703 31.823 -0.027 0.000 1.001 68 V HN 0.642 nan 8.190 nan 0.000 0.431 69 V N 3.455 123.444 119.914 0.124 0.000 2.381 69 V HA 0.069 4.189 4.120 0.000 0.000 0.257 69 V C 1.270 177.426 176.094 0.104 0.000 1.057 69 V CA 0.355 62.720 62.300 0.107 0.000 1.013 69 V CB 0.579 32.455 31.823 0.087 0.000 1.069 69 V HN 1.060 nan 8.190 nan 0.000 0.484 70 E N 4.476 124.750 120.200 0.123 0.000 2.072 70 E HA 0.177 4.527 4.350 0.000 0.000 0.190 70 E C 0.646 177.299 176.600 0.087 0.000 0.982 70 E CA 1.182 57.662 56.400 0.134 0.000 0.803 70 E CB 0.288 30.130 29.700 0.237 0.000 0.755 70 E HN 0.837 nan 8.360 nan 0.000 0.453 71 A N -0.698 122.167 122.820 0.075 0.000 2.605 71 A HA 0.545 4.865 4.320 0.000 0.000 0.294 71 A C -1.133 176.476 177.584 0.042 0.000 1.062 71 A CA -0.378 51.686 52.037 0.045 0.000 0.682 71 A CB 1.132 20.147 19.000 0.026 0.000 1.278 71 A HN 0.336 nan 8.150 nan 0.000 0.410 72 V N -0.420 119.510 119.914 0.027 0.000 2.881 72 V HA 0.977 5.097 4.120 0.000 0.000 0.316 72 V C 0.669 176.772 176.094 0.016 0.000 1.070 72 V CA -0.107 62.207 62.300 0.023 0.000 0.976 72 V CB 1.276 33.107 31.823 0.014 0.000 1.038 72 V HN 1.805 nan 8.190 nan 0.000 0.446 73 G N 1.504 110.314 108.800 0.017 0.000 2.606 73 G HA2 0.517 4.477 3.960 0.000 0.000 0.252 73 G HA3 0.517 4.477 3.960 0.000 0.000 0.252 73 G C -2.359 172.545 174.900 0.007 0.000 1.206 73 G CA -1.260 43.847 45.100 0.013 0.000 0.861 73 G HN 0.838 nan 8.290 nan 0.000 0.561 74 P HA 0.091 nan 4.420 nan 0.000 0.264 74 P C 0.893 178.193 177.300 -0.000 0.000 1.193 74 P CA 1.279 64.380 63.100 0.002 0.000 0.763 74 P CB 0.919 32.620 31.700 0.002 0.000 0.810 75 G N 1.863 110.661 108.800 -0.003 0.000 2.184 75 G HA2 -0.233 3.727 3.960 0.000 0.000 0.264 75 G HA3 -0.233 3.727 3.960 0.000 0.000 0.264 75 G C 0.082 174.977 174.900 -0.009 0.000 0.975 75 G CA -0.004 45.092 45.100 -0.006 0.000 0.642 75 G HN 0.551 nan 8.290 nan 0.000 0.536 76 V N 1.055 120.965 119.914 -0.007 0.000 2.508 76 V HA 0.364 4.484 4.120 0.000 0.000 0.281 76 V C 1.468 177.551 176.094 -0.018 0.000 1.041 76 V CA 0.616 62.910 62.300 -0.011 0.000 1.016 76 V CB 1.202 33.022 31.823 -0.004 0.000 0.984 76 V HN 0.467 nan 8.190 nan 0.000 0.478 77 R N 3.732 124.215 120.500 -0.028 0.000 2.404 77 R HA 0.363 4.703 4.340 0.000 0.000 0.237 77 R C -0.070 176.201 176.300 -0.049 0.000 0.907 77 R CA -0.181 55.898 56.100 -0.035 0.000 1.063 77 R CB 0.605 30.883 30.300 -0.036 0.000 1.134 77 R HN 0.553 nan 8.270 nan 0.000 0.529 78 R N 0.894 121.360 120.500 -0.058 0.000 2.522 78 R HA 0.289 4.629 4.340 0.000 0.000 0.283 78 R C -2.636 173.616 176.300 -0.080 0.000 1.074 78 R CA -1.537 54.513 56.100 -0.083 0.000 0.925 78 R CB 1.859 32.089 30.300 -0.117 0.000 1.205 78 R HN -0.098 nan 8.270 nan 0.000 0.436 79 P HA 0.133 nan 4.420 nan 0.000 0.318 79 P C -0.968 176.306 177.300 -0.043 0.000 1.309 79 P CA -0.346 62.706 63.100 -0.079 0.000 0.736 79 P CB 0.704 32.360 31.700 -0.073 0.000 1.440 80 Q N -1.299 118.483 119.800 -0.030 0.000 2.433 80 Q HA 0.438 4.778 4.340 0.000 0.000 0.279 80 Q C -0.902 175.107 176.000 0.015 0.000 1.105 80 Q CA -1.244 54.551 55.803 -0.012 0.000 0.815 80 Q CB 2.019 30.742 28.738 -0.024 0.000 1.403 80 Q HN 0.040 nan 8.270 nan 0.000 0.435 81 V N 1.633 121.560 119.914 0.022 0.000 2.584 81 V HA 0.124 4.244 4.120 0.000 0.000 0.303 81 V C 1.280 177.404 176.094 0.050 0.000 1.035 81 V CA 2.103 64.427 62.300 0.041 0.000 1.172 81 V CB -0.019 31.825 31.823 0.034 0.000 0.896 81 V HN 1.130 nan 8.190 nan 0.000 0.486 82 G N 3.752 112.603 108.800 0.084 0.000 2.232 82 G HA2 -0.177 3.783 3.960 0.000 0.000 0.226 82 G HA3 -0.177 3.783 3.960 0.000 0.000 0.226 82 G C -0.043 174.951 174.900 0.156 0.000 0.996 82 G CA -0.034 45.133 45.100 0.111 0.000 0.626 82 G HN 0.652 nan 8.290 nan 0.000 0.509 83 D N 1.311 121.783 120.400 0.120 0.000 2.389 83 D HA 0.452 5.092 4.640 0.000 0.000 0.247 83 D C 0.184 176.663 176.300 0.299 0.000 1.128 83 D CA 0.117 54.190 54.000 0.121 0.000 0.884 83 D CB 0.418 41.241 40.800 0.038 0.000 1.194 83 D HN 0.293 nan 8.370 nan 0.000 0.441 84 H N 0.297 119.426 119.070 0.099 0.000 2.620 84 H HA 0.417 4.973 4.556 0.000 0.000 0.313 84 H C 0.143 175.569 175.328 0.162 0.000 1.075 84 H CA -0.597 55.575 56.048 0.206 0.000 1.397 84 H CB 0.585 30.422 29.762 0.125 0.000 1.446 84 H HN 0.064 nan 8.280 nan 0.000 0.493 85 V N 0.422 120.522 119.914 0.310 0.000 3.130 85 V HA 0.780 4.900 4.120 0.000 0.000 0.310 85 V C -0.102 176.136 176.094 0.240 0.000 1.158 85 V CA -0.796 61.642 62.300 0.229 0.000 1.029 85 V CB 2.509 34.408 31.823 0.128 0.000 1.057 85 V HN 0.627 nan 8.190 nan 0.000 0.436 86 S N 2.130 117.974 115.700 0.240 0.000 2.607 86 S HA 0.830 5.300 4.470 0.000 0.000 0.303 86 S C -1.064 173.556 174.600 0.033 0.000 1.086 86 S CA -0.694 57.628 58.200 0.204 0.000 0.995 86 S CB 1.515 64.969 63.200 0.422 0.000 1.084 86 S HN 0.733 nan 8.310 nan 0.000 0.507 87 L N 2.267 123.428 121.223 -0.103 0.000 2.346 87 L HA 0.535 4.876 4.340 0.000 0.000 0.276 87 L C -0.154 176.725 176.870 0.015 0.000 1.006 87 L CA -0.590 54.139 54.840 -0.184 0.000 0.817 87 L CB 1.770 43.494 42.059 -0.557 0.000 1.272 87 L HN 0.692 nan 8.230 nan 0.000 0.421 88 E N 0.850 121.066 120.200 0.026 0.000 2.194 88 E HA 0.146 4.496 4.350 0.000 0.000 0.284 88 E C 0.801 177.512 176.600 0.184 0.000 1.035 88 E CA -0.211 56.313 56.400 0.206 0.000 0.836 88 E CB 1.269 31.026 29.700 0.095 0.000 1.070 88 E HN 0.538 nan 8.360 nan 0.000 0.401 89 S N 3.620 119.464 115.700 0.240 0.000 2.428 89 S HA -0.070 4.400 4.470 0.000 0.000 0.230 89 S C 0.509 175.301 174.600 0.320 0.000 1.014 89 S CA 0.395 58.761 58.200 0.276 0.000 0.957 89 S CB -0.534 62.864 63.200 0.329 0.000 0.784 89 S HN 0.666 nan 8.310 nan 0.000 0.499 90 H N 1.004 120.137 119.070 0.105 0.000 2.819 90 H HA 0.334 4.890 4.556 0.000 0.000 0.303 90 H C -0.618 174.745 175.328 0.059 0.000 1.058 90 H CA -0.367 55.724 56.048 0.071 0.000 1.471 90 H CB 0.455 30.250 29.762 0.056 0.000 1.480 90 H HN 0.283 nan 8.280 nan 0.000 0.517 91 I N 5.391 126.043 120.570 0.135 0.000 2.307 91 I HA 0.064 4.234 4.170 0.000 0.000 0.289 91 I C 0.306 176.461 176.117 0.063 0.000 1.021 91 I CA -0.735 60.629 61.300 0.107 0.000 1.224 91 I CB 1.043 39.104 38.000 0.101 0.000 1.376 91 I HN 0.307 nan 8.210 nan 0.000 0.470 92 V N 3.662 123.597 119.914 0.036 0.000 2.644 92 V HA 0.171 4.291 4.120 0.000 0.000 0.295 92 V C 1.159 177.226 176.094 -0.044 0.000 1.053 92 V CA -0.656 61.619 62.300 -0.042 0.000 0.987 92 V CB 1.265 33.022 31.823 -0.111 0.000 1.006 92 V HN 1.038 nan 8.190 nan 0.000 0.472 93 C N 2.499 121.787 119.300 -0.021 0.000 2.446 93 C HA 0.033 4.493 4.460 0.000 0.000 0.279 93 C C 1.482 176.560 174.990 0.148 0.000 1.366 93 C CA 0.919 59.971 59.018 0.056 0.000 1.763 93 C CB -1.863 25.898 27.740 0.035 0.000 1.929 93 C HN 1.068 nan 8.230 nan 0.000 0.509 94 H N 0.074 119.218 119.070 0.124 0.000 2.899 94 H HA -0.203 4.353 4.556 0.000 0.000 0.282 94 H C 0.670 176.047 175.328 0.082 0.000 1.198 94 H CA 1.303 57.435 56.048 0.140 0.000 1.140 94 H CB -1.716 28.124 29.762 0.131 0.000 1.317 94 H HN 0.910 nan 8.280 nan 0.000 0.375 95 A N -0.067 122.823 122.820 0.117 0.000 3.165 95 A HA 0.493 4.813 4.320 0.000 0.000 0.212 95 A C 0.483 178.084 177.584 0.029 0.000 0.935 95 A CA 0.314 52.396 52.037 0.075 0.000 1.100 95 A CB -0.135 18.909 19.000 0.073 0.000 1.260 95 A HN 0.599 nan 8.150 nan 0.000 0.532 96 C N -3.876 115.428 119.300 0.006 0.000 3.291 96 C HA 0.791 5.251 4.460 0.000 0.000 0.316 96 C C -2.199 172.766 174.990 -0.042 0.000 1.391 96 C CA -1.384 57.622 59.018 -0.020 0.000 1.394 96 C CB 0.946 28.666 27.740 -0.032 0.000 1.744 96 C HN 0.140 nan 8.230 nan 0.000 0.461 97 P HA -0.030 nan 4.420 nan 0.000 0.216 97 P C 1.707 178.951 177.300 -0.094 0.000 1.150 97 P CA 2.983 66.049 63.100 -0.057 0.000 0.837 97 P CB -0.045 31.627 31.700 -0.048 0.000 0.786 98 A N -1.075 121.676 122.820 -0.114 0.000 1.902 98 A HA -0.225 4.095 4.320 0.000 0.000 0.217 98 A C 2.355 179.774 177.584 -0.275 0.000 1.181 98 A CA 1.841 53.773 52.037 -0.176 0.000 0.623 98 A CB -1.691 17.206 19.000 -0.171 0.000 0.818 98 A HN 0.230 nan 8.150 nan 0.000 0.443 99 C N -1.595 117.556 119.300 -0.248 0.000 2.466 99 C HA 0.025 4.485 4.460 0.000 0.000 0.278 99 C C 2.740 177.525 174.990 -0.342 0.000 1.288 99 C CA 0.930 59.713 59.018 -0.391 0.000 1.722 99 C CB -1.289 26.385 27.740 -0.110 0.000 2.017 99 C HN 0.690 nan 8.230 nan 0.000 0.488 100 R N 1.095 121.507 120.500 -0.147 0.000 2.083 100 R HA -0.156 4.184 4.340 0.000 0.000 0.237 100 R C 1.890 178.121 176.300 -0.115 0.000 1.137 100 R CA 2.147 58.201 56.100 -0.076 0.000 0.951 100 R CB -0.469 29.809 30.300 -0.037 0.000 0.851 100 R HN 0.589 nan 8.270 nan 0.000 0.434 101 T N -1.353 113.113 114.554 -0.148 0.000 3.113 101 T HA 0.096 4.446 4.350 0.000 0.000 0.263 101 T C 1.181 175.781 174.700 -0.167 0.000 1.143 101 T CA 0.767 62.794 62.100 -0.122 0.000 1.090 101 T CB 0.149 68.957 68.868 -0.100 0.000 0.922 101 T HN 0.564 nan 8.240 nan 0.000 0.521 102 G N 2.119 110.702 108.800 -0.363 0.000 2.136 102 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 102 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 102 G C 0.118 174.792 174.900 -0.376 0.000 0.989 102 G CA -0.308 44.516 45.100 -0.461 0.000 0.682 102 G HN 0.503 nan 8.290 nan 0.000 0.522 103 N N 0.362 118.826 118.700 -0.394 0.000 3.170 103 N HA 0.361 5.101 4.740 0.000 0.000 0.305 103 N C 1.017 176.276 175.510 -0.419 0.000 1.499 103 N CA -0.381 52.510 53.050 -0.267 0.000 1.110 103 N CB -0.006 38.333 38.487 -0.247 0.000 1.390 103 N HN 0.435 nan 8.380 nan 0.000 0.508 104 Y N 0.300 120.545 120.300 -0.092 0.000 2.333 104 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 104 Y C 2.502 178.349 175.900 -0.087 0.000 1.144 104 Y CA 1.028 59.058 58.100 -0.118 0.000 1.228 104 Y CB -0.259 38.125 38.460 -0.128 0.000 0.985 104 Y HN 0.482 nan 8.280 nan 0.000 0.542 105 H N -0.603 118.534 119.070 0.112 0.000 2.545 105 H HA 0.013 4.569 4.556 0.000 0.000 0.282 105 H C 1.016 176.450 175.328 0.178 0.000 1.020 105 H CA 1.490 57.610 56.048 0.120 0.000 1.243 105 H CB -0.763 29.032 29.762 0.055 0.000 1.377 105 H HN 0.386 nan 8.280 nan 0.000 0.581 106 V N -1.535 118.193 119.914 -0.310 0.000 2.991 106 V HA 0.223 4.343 4.120 0.000 0.000 0.355 106 V C 0.775 176.792 176.094 -0.129 0.000 1.384 106 V CA -0.961 61.233 62.300 -0.176 0.000 1.171 106 V CB -1.078 30.600 31.823 -0.242 0.000 1.190 106 V HN 0.378 nan 8.190 nan 0.000 0.540 107 C N 2.617 121.865 119.300 -0.088 0.000 2.523 107 C HA 0.166 4.626 4.460 0.000 0.000 0.406 107 C C 2.062 177.014 174.990 -0.063 0.000 1.449 107 C CA 0.127 59.101 59.018 -0.074 0.000 1.588 107 C CB -0.802 26.915 27.740 -0.038 0.000 2.514 107 C HN 0.757 nan 8.230 nan 0.000 0.606 108 L N 4.288 125.475 121.223 -0.060 0.000 2.456 108 L HA 0.045 4.385 4.340 0.000 0.000 0.224 108 L C 1.182 178.027 176.870 -0.042 0.000 1.148 108 L CA 0.937 55.748 54.840 -0.048 0.000 0.825 108 L CB -0.795 41.239 42.059 -0.042 0.000 0.937 108 L HN 0.718 nan 8.230 nan 0.000 0.450 109 N N -0.299 118.378 118.700 -0.038 0.000 2.338 109 N HA 0.094 4.834 4.740 0.000 0.000 0.251 109 N C -0.052 175.437 175.510 -0.034 0.000 1.199 109 N CA 0.021 53.054 53.050 -0.029 0.000 0.879 109 N CB 0.638 39.118 38.487 -0.011 0.000 1.159 109 N HN 0.064 nan 8.380 nan 0.000 0.514 110 T N 1.897 116.415 114.554 -0.061 0.000 2.871 110 T HA 0.033 4.383 4.350 0.000 0.000 0.296 110 T C 0.368 175.015 174.700 -0.087 0.000 0.998 110 T CA 0.416 62.458 62.100 -0.096 0.000 1.162 110 T CB 0.689 69.434 68.868 -0.203 0.000 0.947 110 T HN -0.018 nan 8.240 nan 0.000 0.536 111 Q N 3.173 122.942 119.800 -0.052 0.000 2.341 111 Q HA 0.425 4.765 4.340 0.000 0.000 0.268 111 Q C -0.241 175.755 176.000 -0.007 0.000 1.013 111 Q CA -0.380 55.413 55.803 -0.017 0.000 0.798 111 Q CB 1.797 30.548 28.738 0.021 0.000 1.253 111 Q HN 0.623 nan 8.270 nan 0.000 0.457 112 I N 2.995 123.560 120.570 -0.009 0.000 2.365 112 I HA 0.152 4.322 4.170 0.000 0.000 0.291 112 I C 0.164 176.344 176.117 0.106 0.000 1.004 112 I CA -1.064 60.259 61.300 0.039 0.000 1.311 112 I CB 0.975 38.980 38.000 0.008 0.000 1.401 112 I HN 0.271 nan 8.210 nan 0.000 0.491 113 L N 5.187 126.511 121.223 0.168 0.000 2.455 113 L HA 0.234 4.574 4.340 0.000 0.000 0.272 113 L C 1.151 178.151 176.870 0.216 0.000 1.174 113 L CA 0.983 55.952 54.840 0.214 0.000 0.869 113 L CB 0.084 42.329 42.059 0.309 0.000 1.130 113 L HN 0.941 nan 8.230 nan 0.000 0.474 114 G N 2.468 111.364 108.800 0.159 0.000 2.143 114 G HA2 -0.215 3.746 3.960 0.000 0.000 0.249 114 G HA3 -0.215 3.746 3.960 0.000 0.000 0.249 114 G C 0.468 175.464 174.900 0.160 0.000 0.981 114 G CA 0.892 46.069 45.100 0.129 0.000 0.665 114 G HN 1.147 nan 8.290 nan 0.000 0.528 115 V N -4.282 115.721 119.914 0.147 0.000 3.155 115 V HA 0.326 4.446 4.120 0.000 0.000 0.225 115 V C 1.274 177.432 176.094 0.108 0.000 1.462 115 V CA 1.584 63.986 62.300 0.170 0.000 1.270 115 V CB 0.172 32.129 31.823 0.225 0.000 1.112 115 V HN 0.017 nan 8.190 nan 0.000 0.479 116 D N 1.793 122.240 120.400 0.078 0.000 2.389 116 D HA 0.236 4.876 4.640 0.000 0.000 0.206 116 D C 0.931 177.263 176.300 0.054 0.000 1.055 116 D CA 0.502 54.529 54.000 0.046 0.000 0.856 116 D CB 0.764 41.578 40.800 0.023 0.000 0.957 116 D HN 0.789 nan 8.370 nan 0.000 0.509 117 R N -0.155 120.388 120.500 0.072 0.000 2.712 117 R HA 0.227 4.567 4.340 0.000 0.000 0.272 117 R C -1.569 174.777 176.300 0.076 0.000 1.032 117 R CA -0.732 55.410 56.100 0.069 0.000 0.874 117 R CB 0.680 31.021 30.300 0.069 0.000 1.256 117 R HN -0.400 nan 8.270 nan 0.000 0.468 118 D N 0.487 120.924 120.400 0.061 0.000 2.629 118 D HA 0.149 4.789 4.640 0.000 0.000 0.228 118 D C 0.331 176.657 176.300 0.043 0.000 1.127 118 D CA 1.478 55.505 54.000 0.046 0.000 0.855 118 D CB 0.910 41.731 40.800 0.035 0.000 1.180 118 D HN 0.648 nan 8.370 nan 0.000 0.484 119 G N 0.368 109.160 108.800 -0.013 0.000 2.971 119 G HA2 0.499 4.459 3.960 0.000 0.000 0.235 119 G HA3 0.499 4.459 3.960 0.000 0.000 0.235 119 G C 0.822 175.493 174.900 -0.383 0.000 1.351 119 G CA -0.254 44.794 45.100 -0.087 0.000 1.039 119 G HN 0.426 nan 8.290 nan 0.000 0.563 120 G N -1.037 107.282 108.800 -0.802 0.000 3.141 120 G HA2 0.170 4.130 3.960 0.000 0.000 0.218 120 G HA3 0.170 4.130 3.960 0.000 0.000 0.218 120 G C 0.253 174.935 174.900 -0.363 0.000 1.170 120 G CA -0.456 43.897 45.100 -1.245 0.000 0.769 120 G HN 0.371 nan 8.290 nan 0.000 0.546 121 F N 1.885 121.704 119.950 -0.218 0.000 2.659 121 F HA 0.499 5.026 4.527 0.000 0.000 0.360 121 F C 0.901 176.636 175.800 -0.107 0.000 1.218 121 F CA -0.451 57.487 58.000 -0.104 0.000 1.317 121 F CB 0.094 39.085 39.000 -0.015 0.000 1.697 121 F HN 0.204 nan 8.300 nan 0.000 0.637 122 A N 0.633 123.469 122.820 0.026 0.000 2.586 122 A HA 0.306 4.626 4.320 0.000 0.000 0.291 122 A C 0.378 177.914 177.584 -0.081 0.000 1.062 122 A CA -0.773 51.256 52.037 -0.013 0.000 0.666 122 A CB 0.945 19.940 19.000 -0.009 0.000 1.281 122 A HN 0.413 nan 8.150 nan 0.000 0.421 123 E N -0.839 119.321 120.200 -0.068 0.000 2.208 123 E HA -0.018 4.332 4.350 0.000 0.000 0.193 123 E C -0.761 175.545 176.600 -0.490 0.000 0.988 123 E CA 1.408 57.671 56.400 -0.229 0.000 0.828 123 E CB 0.003 29.634 29.700 -0.114 0.000 0.763 123 E HN 0.523 nan 8.360 nan 0.000 0.478 124 Y N -1.220 119.052 120.300 -0.046 0.000 2.524 124 Y HA 0.492 5.042 4.550 0.000 0.000 0.347 124 Y C -0.610 175.258 175.900 -0.053 0.000 1.005 124 Y CA -0.986 57.092 58.100 -0.038 0.000 1.025 124 Y CB 2.259 40.709 38.460 -0.017 0.000 1.275 124 Y HN -0.301 nan 8.280 nan 0.000 0.460 125 V N 2.781 122.766 119.914 0.119 0.000 2.969 125 V HA 0.658 4.778 4.120 0.000 0.000 0.304 125 V C -1.837 174.330 176.094 0.122 0.000 1.192 125 V CA -0.690 61.647 62.300 0.061 0.000 0.962 125 V CB 2.226 33.994 31.823 -0.092 0.000 1.045 125 V HN 0.538 nan 8.190 nan 0.000 0.428 126 V N 6.595 126.572 119.914 0.105 0.000 2.427 126 V HA 0.767 4.887 4.120 0.000 0.000 0.286 126 V C -0.105 176.066 176.094 0.127 0.000 1.034 126 V CA 0.168 62.533 62.300 0.108 0.000 0.893 126 V CB 1.579 33.448 31.823 0.077 0.000 0.982 126 V HN 1.040 nan 8.190 nan 0.000 0.452 127 V N 3.322 123.318 119.914 0.138 0.000 3.159 127 V HA 0.727 4.847 4.120 0.000 0.000 0.308 127 V C -3.032 173.130 176.094 0.113 0.000 1.190 127 V CA -2.968 59.421 62.300 0.149 0.000 1.037 127 V CB 2.172 34.118 31.823 0.205 0.000 1.060 127 V HN 0.602 nan 8.190 nan 0.000 0.437 128 P HA 0.320 nan 4.420 nan 0.000 0.268 128 P C 0.684 178.032 177.300 0.079 0.000 1.204 128 P CA 0.586 63.741 63.100 0.093 0.000 0.768 128 P CB 1.210 32.977 31.700 0.111 0.000 0.842 129 A N 4.233 127.085 122.820 0.052 0.000 1.972 129 A HA -0.221 4.099 4.320 0.000 0.000 0.219 129 A C 1.710 179.298 177.584 0.007 0.000 1.169 129 A CA 1.714 53.764 52.037 0.022 0.000 0.635 129 A CB -1.068 17.933 19.000 0.002 0.000 0.810 129 A HN 0.709 nan 8.150 nan 0.000 0.446 130 E N -0.294 119.930 120.200 0.041 0.000 2.409 130 E HA -0.147 4.203 4.350 0.000 0.000 0.198 130 E C 0.921 177.614 176.600 0.155 0.000 1.024 130 E CA 1.256 57.697 56.400 0.067 0.000 0.861 130 E CB -0.424 29.359 29.700 0.138 0.000 0.788 130 E HN 0.614 nan 8.360 nan 0.000 0.521 131 N N 0.522 119.304 118.700 0.137 0.000 2.336 131 N HA 0.149 4.889 4.740 0.000 0.000 0.189 131 N C -0.557 174.992 175.510 0.065 0.000 1.113 131 N CA 0.445 53.602 53.050 0.178 0.000 0.858 131 N CB 0.839 39.415 38.487 0.148 0.000 0.970 131 N HN 0.256 nan 8.380 nan 0.000 0.471 132 A N 0.132 122.940 122.820 -0.019 0.000 2.301 132 A HA 0.277 4.597 4.320 0.000 0.000 0.298 132 A C -1.007 176.475 177.584 -0.170 0.000 1.185 132 A CA -0.527 51.471 52.037 -0.064 0.000 0.830 132 A CB 0.253 19.232 19.000 -0.034 0.000 1.112 132 A HN 0.377 nan 8.150 nan 0.000 0.508 133 W N 4.974 126.079 121.300 -0.325 0.000 2.318 133 W HA 0.477 5.137 4.660 0.000 0.000 0.315 133 W C -1.466 174.991 176.519 -0.103 0.000 1.033 133 W CA -0.535 56.607 57.345 -0.338 0.000 1.275 133 W CB 1.422 30.583 29.460 -0.498 0.000 1.250 133 W HN 0.419 nan 8.180 nan 0.000 0.421 134 V N 7.349 127.003 119.914 -0.434 0.000 2.521 134 V HA 0.009 4.129 4.120 0.000 0.000 0.286 134 V C 0.162 176.202 176.094 -0.090 0.000 1.034 134 V CA 0.398 62.573 62.300 -0.208 0.000 1.045 134 V CB 0.464 32.126 31.823 -0.268 0.000 0.974 134 V HN 0.483 nan 8.190 nan 0.000 0.480 135 N N 5.010 123.765 118.700 0.091 0.000 2.384 135 N HA 0.503 5.243 4.740 0.000 0.000 0.301 135 N C -2.811 172.620 175.510 -0.132 0.000 1.133 135 N CA -1.516 51.589 53.050 0.092 0.000 0.853 135 N CB 1.620 40.236 38.487 0.215 0.000 1.241 135 N HN 0.410 nan 8.380 nan 0.000 0.502 136 P HA 0.010 nan 4.420 nan 0.000 0.265 136 P C 0.162 177.311 177.300 -0.253 0.000 1.193 136 P CA -0.097 62.812 63.100 -0.318 0.000 0.765 136 P CB 0.618 32.070 31.700 -0.412 0.000 0.823 137 K N 2.312 122.521 120.400 -0.318 0.000 2.160 137 K HA -0.174 4.147 4.320 0.000 0.000 0.206 137 K C 0.991 177.470 176.600 -0.202 0.000 1.047 137 K CA 1.622 57.627 56.287 -0.469 0.000 0.930 137 K CB -0.652 31.549 32.500 -0.499 0.000 0.720 137 K HN 0.631 nan 8.250 nan 0.000 0.450 138 D N 0.526 120.826 120.400 -0.166 0.000 2.324 138 D HA -0.056 4.585 4.640 0.000 0.000 0.235 138 D C 0.382 176.611 176.300 -0.117 0.000 1.095 138 D CA -0.245 53.686 54.000 -0.115 0.000 0.871 138 D CB -0.405 40.342 40.800 -0.089 0.000 0.906 138 D HN -0.019 nan 8.370 nan 0.000 0.522 139 L N 1.142 122.278 121.223 -0.145 0.000 2.305 139 L HA 0.431 4.771 4.340 0.000 0.000 0.281 139 L C -2.506 174.245 176.870 -0.199 0.000 1.085 139 L CA -1.756 53.016 54.840 -0.114 0.000 0.813 139 L CB 0.855 42.881 42.059 -0.055 0.000 1.157 139 L HN -0.284 nan 8.230 nan 0.000 0.436 140 P HA 0.079 nan 4.420 nan 0.000 0.268 140 P C 0.073 177.291 177.300 -0.137 0.000 1.205 140 P CA 0.253 63.272 63.100 -0.135 0.000 0.771 140 P CB 0.310 31.988 31.700 -0.037 0.000 0.858 141 F N 0.775 120.745 119.950 0.034 0.000 2.216 141 F HA -0.181 4.346 4.527 0.000 0.000 0.300 141 F C 2.070 177.893 175.800 0.037 0.000 1.085 141 F CA 1.256 59.274 58.000 0.031 0.000 1.326 141 F CB -0.358 38.638 39.000 -0.006 0.000 1.027 141 F HN 0.336 nan 8.300 nan 0.000 0.497 142 E N 0.147 120.457 120.200 0.183 0.000 2.077 142 E HA -0.154 4.196 4.350 0.000 0.000 0.193 142 E C 2.378 179.014 176.600 0.060 0.000 0.989 142 E CA 1.112 57.575 56.400 0.106 0.000 0.800 142 E CB -0.692 29.047 29.700 0.064 0.000 0.746 142 E HN 0.150 nan 8.360 nan 0.000 0.452 143 V N 0.567 120.499 119.914 0.029 0.000 2.379 143 V HA -0.165 3.955 4.120 0.000 0.000 0.245 143 V C 2.133 178.234 176.094 0.011 0.000 1.044 143 V CA 1.550 63.838 62.300 -0.019 0.000 1.036 143 V CB -0.683 31.111 31.823 -0.048 0.000 0.664 143 V HN 0.331 nan 8.190 nan 0.000 0.453 144 A N 0.097 122.961 122.820 0.074 0.000 1.978 144 A HA -0.132 4.188 4.320 0.000 0.000 0.220 144 A C 2.352 180.032 177.584 0.159 0.000 1.170 144 A CA 1.938 54.062 52.037 0.145 0.000 0.636 144 A CB -0.616 18.498 19.000 0.189 0.000 0.810 144 A HN 0.575 nan 8.150 nan 0.000 0.448 145 A N 0.280 123.187 122.820 0.146 0.000 2.067 145 A HA 0.040 4.360 4.320 0.000 0.000 0.219 145 A C 1.816 179.449 177.584 0.081 0.000 1.158 145 A CA 1.285 53.406 52.037 0.139 0.000 0.661 145 A CB -0.660 18.430 19.000 0.150 0.000 0.801 145 A HN 1.009 nan 8.150 nan 0.000 0.452 146 I N -3.971 116.618 120.570 0.032 0.000 3.904 146 I HA 0.265 4.435 4.170 0.000 0.000 0.333 146 I C 1.111 177.213 176.117 -0.026 0.000 1.361 146 I CA -0.058 61.237 61.300 -0.009 0.000 1.116 146 I CB 0.017 37.987 38.000 -0.050 0.000 1.028 146 I HN 0.041 nan 8.210 nan 0.000 0.398 147 L N 0.859 122.072 121.223 -0.016 0.000 2.191 147 L HA -0.109 4.231 4.340 0.000 0.000 0.212 147 L C 2.734 179.423 176.870 -0.301 0.000 1.103 147 L CA 1.246 56.020 54.840 -0.111 0.000 0.769 147 L CB -0.493 41.535 42.059 -0.052 0.000 0.908 147 L HN 0.467 nan 8.230 nan 0.000 0.438 148 E N 1.004 121.125 120.200 -0.132 0.000 2.017 148 E HA -0.190 4.160 4.350 0.000 0.000 0.193 148 E C -0.578 175.941 176.600 -0.136 0.000 0.997 148 E CA 1.580 57.908 56.400 -0.119 0.000 0.804 148 E CB -0.890 28.881 29.700 0.118 0.000 0.757 148 E HN 0.302 nan 8.360 nan 0.000 0.448 149 P HA -0.139 nan 4.420 nan 0.000 0.220 149 P C 1.591 178.843 177.300 -0.079 0.000 1.148 149 P CA 0.903 63.975 63.100 -0.048 0.000 0.803 149 P CB -0.381 31.304 31.700 -0.024 0.000 0.782 150 F N 1.997 121.797 119.950 -0.250 0.000 2.186 150 F HA 0.036 4.563 4.527 0.000 0.000 0.299 150 F C 2.310 177.913 175.800 -0.329 0.000 1.090 150 F CA 1.717 59.547 58.000 -0.283 0.000 1.307 150 F CB -1.158 37.670 39.000 -0.287 0.000 1.019 150 F HN -0.109 nan 8.300 nan 0.000 0.489 151 G N 0.420 108.943 108.800 -0.461 0.000 2.432 151 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 151 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 151 G C 1.638 176.295 174.900 -0.406 0.000 1.135 151 G CA 0.895 45.631 45.100 -0.608 0.000 0.767 151 G HN 0.350 nan 8.290 nan 0.000 0.550 152 N N 1.191 119.727 118.700 -0.274 0.000 2.120 152 N HA -0.116 4.624 4.740 0.000 0.000 0.188 152 N C 2.570 177.988 175.510 -0.153 0.000 1.024 152 N CA 1.332 54.294 53.050 -0.147 0.000 0.852 152 N CB -0.340 38.097 38.487 -0.082 0.000 1.003 152 N HN 0.329 nan 8.380 nan 0.000 0.424 153 A N 1.015 123.678 122.820 -0.262 0.000 1.873 153 A HA -0.064 4.256 4.320 0.000 0.000 0.215 153 A C 2.586 179.940 177.584 -0.384 0.000 1.186 153 A CA 1.218 53.087 52.037 -0.280 0.000 0.616 153 A CB -0.864 17.873 19.000 -0.438 0.000 0.823 153 A HN 0.084 nan 8.150 nan 0.000 0.442 154 V N -0.106 119.443 119.914 -0.609 0.000 2.282 154 V HA -0.362 3.758 4.120 0.000 0.000 0.249 154 V C 2.467 178.370 176.094 -0.319 0.000 1.057 154 V CA 2.492 64.433 62.300 -0.599 0.000 1.032 154 V CB -1.130 30.318 31.823 -0.626 0.000 0.645 154 V HN 0.841 nan 8.190 nan 0.000 0.447 155 H N -0.179 118.690 119.070 -0.335 0.000 2.352 155 H HA -0.184 4.372 4.556 0.000 0.000 0.299 155 H C 2.371 177.566 175.328 -0.221 0.000 1.097 155 H CA 1.752 57.655 56.048 -0.243 0.000 1.311 155 H CB 0.180 29.793 29.762 -0.248 0.000 1.377 155 H HN 0.466 nan 8.280 nan 0.000 0.504 156 T N 0.049 114.488 114.554 -0.190 0.000 2.777 156 T HA -0.105 4.245 4.350 0.000 0.000 0.266 156 T C 2.183 176.741 174.700 -0.237 0.000 1.040 156 T CA 1.130 63.082 62.100 -0.247 0.000 1.141 156 T CB -0.277 68.494 68.868 -0.162 0.000 0.868 156 T HN 0.137 nan 8.240 nan 0.000 0.444 157 V N 0.144 119.893 119.914 -0.275 0.000 2.358 157 V HA -0.110 4.010 4.120 0.000 0.000 0.246 157 V C 1.831 177.746 176.094 -0.298 0.000 1.047 157 V CA 1.433 63.519 62.300 -0.357 0.000 1.035 157 V CB -0.703 30.758 31.823 -0.603 0.000 0.658 157 V HN 0.617 nan 8.190 nan 0.000 0.452 158 Y N 0.001 120.217 120.300 -0.141 0.000 2.490 158 Y HA 0.464 5.015 4.550 0.000 0.000 0.281 158 Y C 1.567 177.371 175.900 -0.161 0.000 1.174 158 Y CA -0.284 57.736 58.100 -0.134 0.000 1.295 158 Y CB -0.105 38.284 38.460 -0.117 0.000 1.062 158 Y HN 0.233 nan 8.280 nan 0.000 0.522 159 A N 0.792 123.558 122.820 -0.091 0.000 2.429 159 A HA 0.448 4.768 4.320 0.000 0.000 0.242 159 A C 1.401 178.702 177.584 -0.472 0.000 1.088 159 A CA 0.513 52.396 52.037 -0.256 0.000 0.784 159 A CB -0.706 18.062 19.000 -0.386 0.000 1.038 159 A HN 0.582 nan 8.150 nan 0.000 0.501 160 G N 0.255 108.654 108.800 -0.668 0.000 2.634 160 G HA2 -0.281 3.679 3.960 0.000 0.000 0.309 160 G HA3 -0.281 3.679 3.960 0.000 0.000 0.309 160 G C 1.140 175.934 174.900 -0.176 0.000 1.265 160 G CA 1.774 46.538 45.100 -0.561 0.000 0.998 160 G HN 2.284 nan 8.290 nan 0.000 0.551 161 S N 1.295 116.927 115.700 -0.114 0.000 2.701 161 S HA 0.459 4.929 4.470 0.000 0.000 0.220 161 S C 1.822 176.406 174.600 -0.027 0.000 0.954 161 S CA 0.857 59.036 58.200 -0.034 0.000 0.936 161 S CB -0.507 62.696 63.200 0.004 0.000 0.777 161 S HN 2.749 nan 8.310 nan 0.000 0.518 162 G N 1.087 109.863 108.800 -0.039 0.000 2.601 162 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 162 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 162 G C 0.388 175.302 174.900 0.024 0.000 1.294 162 G CA 0.804 45.934 45.100 0.050 0.000 0.912 162 G HN 1.495 nan 8.290 nan 0.000 0.574 163 V N -4.441 115.512 119.914 0.065 0.000 3.400 163 V HA 0.550 4.670 4.120 0.000 0.000 0.281 163 V C 0.882 177.001 176.094 0.042 0.000 1.617 163 V CA 1.173 63.492 62.300 0.031 0.000 1.044 163 V CB 0.268 32.094 31.823 0.006 0.000 0.858 163 V HN 1.385 nan 8.190 nan 0.000 0.425 164 S N 2.260 117.995 115.700 0.057 0.000 2.544 164 S HA 0.455 4.925 4.470 0.000 0.000 0.290 164 S C 1.454 176.071 174.600 0.029 0.000 1.276 164 S CA 0.889 59.116 58.200 0.045 0.000 1.075 164 S CB 0.349 63.573 63.200 0.040 0.000 0.849 164 S HN 1.862 nan 8.310 nan 0.000 0.494 165 G N 2.708 111.524 108.800 0.027 0.000 2.168 165 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 165 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 165 G C -0.177 174.735 174.900 0.019 0.000 0.997 165 G CA 0.343 45.456 45.100 0.021 0.000 0.708 165 G HN 0.610 nan 8.290 nan 0.000 0.520 166 K N 0.122 120.534 120.400 0.020 0.000 2.328 166 K HA 0.607 4.927 4.320 0.000 0.000 0.246 166 K C 0.304 176.914 176.600 0.016 0.000 0.955 166 K CA -0.181 56.116 56.287 0.017 0.000 0.817 166 K CB 1.778 34.287 32.500 0.014 0.000 1.208 166 K HN 0.355 nan 8.250 nan 0.000 0.432 167 S N 0.384 116.093 115.700 0.015 0.000 2.523 167 S HA 0.378 4.848 4.470 0.000 0.000 0.275 167 S C -0.083 174.525 174.600 0.014 0.000 1.281 167 S CA -0.722 57.487 58.200 0.016 0.000 1.050 167 S CB 0.662 63.871 63.200 0.015 0.000 0.937 167 S HN 0.264 nan 8.310 nan 0.000 0.492 168 V N 3.994 123.918 119.914 0.016 0.000 2.656 168 V HA 0.563 4.683 4.120 0.000 0.000 0.307 168 V C -0.700 175.408 176.094 0.023 0.000 1.051 168 V CA -0.863 61.446 62.300 0.015 0.000 0.893 168 V CB 1.623 33.453 31.823 0.012 0.000 0.999 168 V HN 0.922 nan 8.190 nan 0.000 0.426 169 L N 6.423 127.658 121.223 0.021 0.000 2.333 169 L HA 0.706 5.046 4.340 0.000 0.000 0.280 169 L C -0.857 176.037 176.870 0.040 0.000 1.004 169 L CA 0.120 54.978 54.840 0.029 0.000 0.820 169 L CB 1.265 43.337 42.059 0.023 0.000 1.247 169 L HN 0.568 nan 8.230 nan 0.000 0.416 170 I N 4.358 124.969 120.570 0.068 0.000 2.389 170 I HA 0.383 4.553 4.170 0.000 0.000 0.288 170 I C -0.268 175.921 176.117 0.120 0.000 0.999 170 I CA -0.466 60.910 61.300 0.127 0.000 1.129 170 I CB 2.047 40.147 38.000 0.167 0.000 1.288 170 I HN 0.720 nan 8.210 nan 0.000 0.444 171 T N 1.933 116.559 114.554 0.119 0.000 2.756 171 T HA 0.755 5.105 4.350 0.000 0.000 0.290 171 T C 0.052 174.848 174.700 0.161 0.000 0.985 171 T CA -0.754 61.405 62.100 0.097 0.000 0.955 171 T CB 1.376 70.270 68.868 0.044 0.000 0.930 171 T HN 1.104 nan 8.240 nan 0.000 0.451 172 G N 1.230 110.110 108.800 0.132 0.000 3.353 172 G HA2 0.400 4.360 3.960 0.000 0.000 0.682 172 G HA3 0.400 4.360 3.960 0.000 0.000 0.682 172 G C 0.085 175.031 174.900 0.077 0.000 1.192 172 G CA -0.467 44.710 45.100 0.128 0.000 1.111 172 G HN 1.381 nan 8.290 nan 0.000 0.493 173 A N 1.675 124.517 122.820 0.038 0.000 2.545 173 A HA 0.749 5.069 4.320 0.000 0.000 0.277 173 A C 1.587 179.150 177.584 -0.034 0.000 1.301 173 A CA 1.177 53.216 52.037 0.003 0.000 0.935 173 A CB -0.128 18.904 19.000 0.054 0.000 1.093 173 A HN 2.113 nan 8.150 nan 0.000 0.519 174 G N 0.255 109.024 108.800 -0.051 0.000 2.631 174 G HA2 0.323 4.283 3.960 0.000 0.000 0.271 174 G HA3 0.323 4.283 3.960 0.000 0.000 0.271 174 G C -1.089 173.716 174.900 -0.159 0.000 1.302 174 G CA -0.627 44.424 45.100 -0.081 0.000 1.002 174 G HN 0.146 nan 8.290 nan 0.000 0.519 175 P HA -0.154 nan 4.420 nan 0.000 0.215 175 P C 1.974 179.131 177.300 -0.238 0.000 1.163 175 P CA 1.201 64.177 63.100 -0.206 0.000 0.894 175 P CB 0.070 31.667 31.700 -0.172 0.000 0.791 176 I N -1.088 119.330 120.570 -0.253 0.000 2.202 176 I HA -0.159 4.011 4.170 0.000 0.000 0.242 176 I C 2.545 178.226 176.117 -0.727 0.000 1.091 176 I CA 1.806 62.889 61.300 -0.362 0.000 1.368 176 I CB -1.343 36.511 38.000 -0.243 0.000 1.058 176 I HN 0.016 nan 8.210 nan 0.000 0.410 177 G N 0.880 109.144 108.800 -0.893 0.000 2.450 177 G HA2 -0.246 3.714 3.960 0.000 0.000 0.220 177 G HA3 -0.246 3.714 3.960 0.000 0.000 0.220 177 G C 1.669 176.217 174.900 -0.587 0.000 1.130 177 G CA 0.531 44.913 45.100 -1.198 0.000 0.760 177 G HN 0.217 nan 8.290 nan 0.000 0.557 178 L N -0.073 120.931 121.223 -0.365 0.000 2.109 178 L HA 0.218 4.558 4.340 0.000 0.000 0.207 178 L C 2.941 179.658 176.870 -0.254 0.000 1.086 178 L CA 1.196 55.904 54.840 -0.219 0.000 0.760 178 L CB -0.176 41.782 42.059 -0.169 0.000 0.910 178 L HN 0.198 nan 8.230 nan 0.000 0.437 179 M N -1.641 117.798 119.600 -0.268 0.000 2.175 179 M HA -0.166 4.314 4.480 0.000 0.000 0.264 179 M C 2.273 178.437 176.300 -0.227 0.000 1.063 179 M CA 1.558 56.763 55.300 -0.159 0.000 1.119 179 M CB -0.449 32.144 32.600 -0.010 0.000 1.377 179 M HN 0.365 nan 8.290 nan 0.000 0.415 180 A N 0.466 123.057 122.820 -0.382 0.000 1.902 180 A HA -0.070 4.250 4.320 0.000 0.000 0.217 180 A C 2.366 179.822 177.584 -0.212 0.000 1.181 180 A CA 1.889 53.724 52.037 -0.336 0.000 0.623 180 A CB -0.914 17.827 19.000 -0.432 0.000 0.818 180 A HN 0.490 nan 8.150 nan 0.000 0.443 181 A N -0.563 122.139 122.820 -0.196 0.000 1.933 181 A HA -0.134 4.186 4.320 0.000 0.000 0.218 181 A C 2.258 179.757 177.584 -0.143 0.000 1.175 181 A CA 1.825 53.804 52.037 -0.096 0.000 0.628 181 A CB -0.535 18.450 19.000 -0.025 0.000 0.814 181 A HN 0.544 nan 8.150 nan 0.000 0.444 182 M N -0.815 118.584 119.600 -0.336 0.000 2.132 182 M HA -0.121 4.359 4.480 0.000 0.000 0.263 182 M C 2.108 178.305 176.300 -0.171 0.000 1.065 182 M CA 1.348 56.354 55.300 -0.489 0.000 1.122 182 M CB -0.416 31.830 32.600 -0.590 0.000 1.365 182 M HN 0.272 nan 8.290 nan 0.000 0.411 183 V N 0.112 119.948 119.914 -0.131 0.000 2.307 183 V HA -0.190 3.930 4.120 0.000 0.000 0.245 183 V C 2.459 178.498 176.094 -0.091 0.000 1.045 183 V CA 1.812 64.047 62.300 -0.109 0.000 1.024 183 V CB -0.945 30.714 31.823 -0.273 0.000 0.651 183 V HN 0.505 nan 8.190 nan 0.000 0.449 184 V N -0.113 119.739 119.914 -0.103 0.000 2.594 184 V HA -0.186 3.934 4.120 0.000 0.000 0.253 184 V C 2.505 178.607 176.094 0.013 0.000 1.069 184 V CA 2.268 64.538 62.300 -0.050 0.000 1.082 184 V CB -0.864 30.935 31.823 -0.040 0.000 0.680 184 V HN 0.461 nan 8.190 nan 0.000 0.469 185 R N 1.921 122.441 120.500 0.033 0.000 2.073 185 R HA 0.215 4.555 4.340 0.000 0.000 0.229 185 R C 2.097 178.445 176.300 0.080 0.000 1.120 185 R CA 1.933 58.083 56.100 0.084 0.000 0.967 185 R CB -1.244 29.160 30.300 0.173 0.000 0.862 185 R HN 0.546 nan 8.270 nan 0.000 0.436 186 A N -0.807 122.054 122.820 0.068 0.000 2.167 186 A HA 0.080 4.400 4.320 0.000 0.000 0.214 186 A C 1.585 179.217 177.584 0.080 0.000 1.151 186 A CA 1.116 53.198 52.037 0.075 0.000 0.735 186 A CB -0.132 18.912 19.000 0.072 0.000 0.802 186 A HN 0.338 nan 8.150 nan 0.000 0.467 187 S N -1.356 114.394 115.700 0.083 0.000 2.556 187 S HA 0.383 4.853 4.470 0.000 0.000 0.216 187 S C 1.242 175.890 174.600 0.080 0.000 0.970 187 S CA 0.569 58.837 58.200 0.113 0.000 0.912 187 S CB 0.239 63.552 63.200 0.187 0.000 0.790 187 S HN 1.513 nan 8.310 nan 0.000 0.504 188 G N 1.550 110.386 108.800 0.061 0.000 2.132 188 G HA2 -0.151 3.809 3.960 0.000 0.000 0.228 188 G HA3 -0.151 3.809 3.960 0.000 0.000 0.228 188 G C 0.157 175.081 174.900 0.041 0.000 1.000 188 G CA -0.105 45.024 45.100 0.047 0.000 0.693 188 G HN 0.798 nan 8.290 nan 0.000 0.515 189 A N -0.503 122.340 122.820 0.040 0.000 2.366 189 A HA 0.926 5.246 4.320 0.000 0.000 0.249 189 A C 0.959 178.561 177.584 0.031 0.000 1.084 189 A CA 0.725 52.781 52.037 0.031 0.000 0.794 189 A CB 1.126 20.140 19.000 0.024 0.000 1.034 189 A HN 2.241 nan 8.150 nan 0.000 0.491 190 G N 0.924 109.739 108.800 0.026 0.000 2.299 190 G HA2 0.481 4.441 3.960 0.000 0.000 0.312 190 G HA3 0.481 4.441 3.960 0.000 0.000 0.312 190 G C -3.498 171.414 174.900 0.020 0.000 1.654 190 G CA -0.707 44.407 45.100 0.024 0.000 0.912 190 G HN 0.567 nan 8.290 nan 0.000 0.667 191 P HA 0.510 nan 4.420 nan 0.000 0.275 191 P C -0.182 177.133 177.300 0.024 0.000 1.228 191 P CA -0.394 62.718 63.100 0.020 0.000 0.786 191 P CB 1.016 32.726 31.700 0.017 0.000 0.927 192 I N 2.767 123.355 120.570 0.029 0.000 2.339 192 I HA 0.294 4.464 4.170 0.000 0.000 0.290 192 I C -0.367 175.772 176.117 0.037 0.000 0.994 192 I CA -0.552 60.769 61.300 0.036 0.000 1.191 192 I CB 0.766 38.795 38.000 0.048 0.000 1.343 192 I HN 0.067 nan 8.210 nan 0.000 0.458 193 L N 7.299 128.544 121.223 0.036 0.000 2.322 193 L HA 0.608 4.948 4.340 0.000 0.000 0.281 193 L C -0.598 176.300 176.870 0.047 0.000 1.014 193 L CA -0.640 54.222 54.840 0.037 0.000 0.815 193 L CB 2.010 44.088 42.059 0.030 0.000 1.247 193 L HN 0.242 nan 8.230 nan 0.000 0.421 194 V N 1.661 121.605 119.914 0.049 0.000 2.483 194 V HA 0.545 4.665 4.120 0.000 0.000 0.297 194 V C -0.427 175.698 176.094 0.052 0.000 1.027 194 V CA -0.427 61.908 62.300 0.059 0.000 0.855 194 V CB 1.837 33.700 31.823 0.066 0.000 0.995 194 V HN 0.744 nan 8.190 nan 0.000 0.424 195 S N 4.047 119.780 115.700 0.055 0.000 2.502 195 S HA 0.721 5.191 4.470 0.000 0.000 0.304 195 S C -1.399 173.233 174.600 0.053 0.000 1.097 195 S CA -0.427 57.802 58.200 0.048 0.000 1.045 195 S CB 1.141 64.366 63.200 0.042 0.000 1.019 195 S HN 0.919 nan 8.310 nan 0.000 0.481 196 D N 3.802 124.230 120.400 0.047 0.000 2.787 196 D HA 0.252 4.892 4.640 0.000 0.000 0.215 196 D C -2.355 173.968 176.300 0.038 0.000 1.246 196 D CA -1.173 52.856 54.000 0.048 0.000 0.798 196 D CB 2.253 43.087 40.800 0.057 0.000 1.649 196 D HN 0.338 nan 8.370 nan 0.000 0.507 197 P HA -0.084 nan 4.420 nan 0.000 0.219 197 P C 0.484 177.795 177.300 0.019 0.000 1.150 197 P CA 0.318 63.432 63.100 0.025 0.000 0.814 197 P CB 0.301 32.018 31.700 0.028 0.000 0.787 198 N N 1.632 120.355 118.700 0.038 0.000 2.416 198 N HA 0.031 4.771 4.740 0.000 0.000 0.265 198 N C -1.320 174.207 175.510 0.028 0.000 1.195 198 N CA -1.585 51.492 53.050 0.045 0.000 0.943 198 N CB 0.783 39.330 38.487 0.100 0.000 1.115 198 N HN 0.052 nan 8.380 nan 0.000 0.481 199 P HA -0.113 nan 4.420 nan 0.000 0.230 199 P C 0.738 178.000 177.300 -0.063 0.000 1.158 199 P CA 1.068 64.106 63.100 -0.103 0.000 0.769 199 P CB 0.115 31.691 31.700 -0.208 0.000 0.807 200 Y N 0.744 121.085 120.300 0.068 0.000 2.206 200 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 200 Y C 2.978 179.003 175.900 0.208 0.000 1.123 200 Y CA 0.751 58.915 58.100 0.106 0.000 1.142 200 Y CB -0.344 38.184 38.460 0.114 0.000 1.006 200 Y HN -0.198 nan 8.280 nan 0.000 0.518 201 R N -0.434 120.277 120.500 0.352 0.000 2.075 201 R HA -0.170 4.170 4.340 0.000 0.000 0.232 201 R C 2.074 178.529 176.300 0.259 0.000 1.126 201 R CA 1.245 57.520 56.100 0.292 0.000 0.963 201 R CB -0.580 29.812 30.300 0.152 0.000 0.858 201 R HN 0.225 nan 8.270 nan 0.000 0.435 202 L N 0.729 122.051 121.223 0.165 0.000 2.131 202 L HA -0.095 4.245 4.340 0.000 0.000 0.210 202 L C 2.151 179.088 176.870 0.112 0.000 1.092 202 L CA 1.720 56.629 54.840 0.114 0.000 0.759 202 L CB -0.575 41.520 42.059 0.059 0.000 0.903 202 L HN 0.146 nan 8.230 nan 0.000 0.435 203 A N -1.958 120.920 122.820 0.096 0.000 2.119 203 A HA -0.143 4.177 4.320 0.000 0.000 0.217 203 A C 2.019 179.596 177.584 -0.013 0.000 1.153 203 A CA 0.995 53.034 52.037 0.004 0.000 0.692 203 A CB -0.893 18.069 19.000 -0.064 0.000 0.799 203 A HN 0.429 nan 8.150 nan 0.000 0.458 204 F N -0.454 119.536 119.950 0.067 0.000 2.502 204 F HA 0.051 4.578 4.527 0.000 0.000 0.298 204 F C 2.358 178.241 175.800 0.138 0.000 1.111 204 F CA 0.942 58.993 58.000 0.086 0.000 1.445 204 F CB 0.198 39.244 39.000 0.076 0.000 1.081 204 F HN 0.273 nan 8.300 nan 0.000 0.558 205 A N -0.616 122.372 122.820 0.280 0.000 2.308 205 A HA 0.059 4.379 4.320 0.000 0.000 0.217 205 A C 2.085 179.747 177.584 0.130 0.000 1.216 205 A CA -0.030 52.171 52.037 0.273 0.000 0.864 205 A CB -0.551 18.562 19.000 0.189 0.000 0.902 205 A HN 0.280 nan 8.150 nan 0.000 0.499 206 R N 1.055 121.572 120.500 0.027 0.000 2.103 206 R HA -0.110 4.230 4.340 0.000 0.000 0.242 206 R C -0.802 175.408 176.300 -0.149 0.000 1.142 206 R CA 2.081 58.151 56.100 -0.050 0.000 0.960 206 R CB -0.813 29.447 30.300 -0.067 0.000 0.858 206 R HN 0.439 nan 8.270 nan 0.000 0.439 207 P HA -0.079 nan 4.420 nan 0.000 0.241 207 P C -0.004 176.869 177.300 -0.712 0.000 1.191 207 P CA 1.098 63.865 63.100 -0.554 0.000 0.771 207 P CB 0.120 31.385 31.700 -0.725 0.000 0.929 208 Y N -0.143 120.167 120.300 0.016 0.000 2.607 208 Y HA 0.439 4.989 4.550 0.000 0.000 0.276 208 Y C 1.751 177.658 175.900 0.011 0.000 1.117 208 Y CA -0.381 57.727 58.100 0.014 0.000 1.273 208 Y CB -0.792 37.678 38.460 0.016 0.000 1.282 208 Y HN -0.131 nan 8.280 nan 0.000 0.514 209 A N 0.471 123.362 122.820 0.117 0.000 2.272 209 A HA 0.255 4.575 4.320 0.000 0.000 0.275 209 A C 0.593 178.197 177.584 0.034 0.000 1.096 209 A CA -0.025 52.057 52.037 0.076 0.000 0.822 209 A CB 0.240 19.282 19.000 0.070 0.000 1.088 209 A HN 0.289 nan 8.150 nan 0.000 0.495 210 D N -0.948 119.471 120.400 0.031 0.000 2.324 210 D HA 0.108 4.748 4.640 0.000 0.000 0.212 210 D C 0.282 176.589 176.300 0.012 0.000 0.984 210 D CA 0.871 54.881 54.000 0.017 0.000 0.885 210 D CB 0.382 41.194 40.800 0.018 0.000 0.996 210 D HN 0.386 nan 8.370 nan 0.000 0.505 211 R N 0.599 121.110 120.500 0.019 0.000 2.533 211 R HA 0.405 4.745 4.340 0.000 0.000 0.288 211 R C -1.688 174.625 176.300 0.021 0.000 1.039 211 R CA -0.333 55.776 56.100 0.015 0.000 0.909 211 R CB 0.949 31.258 30.300 0.015 0.000 1.195 211 R HN -0.175 nan 8.270 nan 0.000 0.438 212 L N 4.132 125.365 121.223 0.016 0.000 2.325 212 L HA 0.718 5.058 4.340 0.000 0.000 0.279 212 L C -0.624 176.256 176.870 0.017 0.000 1.054 212 L CA -1.162 53.691 54.840 0.021 0.000 0.804 212 L CB 1.924 43.993 42.059 0.016 0.000 1.200 212 L HN 0.331 nan 8.230 nan 0.000 0.436 213 V N 2.184 122.111 119.914 0.022 0.000 2.686 213 V HA 0.330 4.450 4.120 0.000 0.000 0.306 213 V C -0.611 175.494 176.094 0.019 0.000 1.065 213 V CA -0.791 61.519 62.300 0.018 0.000 0.894 213 V CB 2.167 34.003 31.823 0.021 0.000 1.004 213 V HN 0.727 nan 8.190 nan 0.000 0.424 214 N N 6.506 125.213 118.700 0.012 0.000 2.501 214 N HA 0.345 5.085 4.740 0.000 0.000 0.245 214 N C -1.663 173.855 175.510 0.013 0.000 0.974 214 N CA -1.981 51.075 53.050 0.011 0.000 0.941 214 N CB 2.561 41.047 38.487 -0.001 0.000 1.122 214 N HN 0.329 nan 8.380 nan 0.000 0.507 215 P HA -0.063 nan 4.420 nan 0.000 0.226 215 P C 1.247 178.557 177.300 0.017 0.000 1.153 215 P CA 0.671 63.783 63.100 0.020 0.000 0.777 215 P CB 0.609 32.325 31.700 0.027 0.000 0.794 216 L N -0.506 120.726 121.223 0.014 0.000 2.341 216 L HA 0.032 4.372 4.340 0.000 0.000 0.214 216 L C 2.303 179.177 176.870 0.007 0.000 1.115 216 L CA 1.019 55.866 54.840 0.012 0.000 0.820 216 L CB -0.418 41.647 42.059 0.011 0.000 0.944 216 L HN -0.024 nan 8.230 nan 0.000 0.452 217 E N -0.708 119.495 120.200 0.004 0.000 2.389 217 E HA 0.137 4.487 4.350 0.000 0.000 0.199 217 E C 0.116 176.717 176.600 0.002 0.000 0.978 217 E CA 0.174 56.574 56.400 0.000 0.000 0.912 217 E CB 0.828 30.525 29.700 -0.005 0.000 0.907 217 E HN 0.441 nan 8.360 nan 0.000 0.494 218 E N 0.828 121.031 120.200 0.005 0.000 2.369 218 E HA 0.142 4.492 4.350 0.000 0.000 0.270 218 E C -1.233 175.372 176.600 0.009 0.000 0.909 218 E CA -0.668 55.736 56.400 0.005 0.000 0.775 218 E CB 1.784 31.487 29.700 0.005 0.000 1.270 218 E HN -0.128 nan 8.360 nan 0.000 0.445 219 D N 2.352 122.757 120.400 0.008 0.000 2.352 219 D HA 0.012 4.652 4.640 0.000 0.000 0.245 219 D C 0.823 177.130 176.300 0.012 0.000 1.224 219 D CA -0.143 53.863 54.000 0.010 0.000 0.879 219 D CB 0.947 41.752 40.800 0.008 0.000 1.057 219 D HN 0.296 nan 8.370 nan 0.000 0.491 220 L N 5.485 126.717 121.223 0.016 0.000 2.013 220 L HA -0.213 4.127 4.340 0.000 0.000 0.212 220 L C 2.012 178.892 176.870 0.017 0.000 1.073 220 L CA 1.775 56.627 54.840 0.019 0.000 0.753 220 L CB -0.522 41.551 42.059 0.024 0.000 0.890 220 L HN 0.564 nan 8.230 nan 0.000 0.432 221 L N -0.717 120.517 121.223 0.017 0.000 1.989 221 L HA -0.234 4.106 4.340 0.000 0.000 0.211 221 L C 2.617 179.494 176.870 0.011 0.000 1.071 221 L CA 1.697 56.545 54.840 0.015 0.000 0.749 221 L CB -0.711 41.356 42.059 0.013 0.000 0.890 221 L HN 0.350 nan 8.230 nan 0.000 0.431 222 E N 0.085 120.291 120.200 0.009 0.000 2.153 222 E HA -0.162 4.188 4.350 0.000 0.000 0.194 222 E C 1.952 178.557 176.600 0.008 0.000 0.988 222 E CA 1.322 57.726 56.400 0.007 0.000 0.811 222 E CB -0.165 29.538 29.700 0.006 0.000 0.746 222 E HN 0.253 nan 8.360 nan 0.000 0.466 223 V N -0.412 119.507 119.914 0.009 0.000 2.379 223 V HA -0.173 3.947 4.120 0.000 0.000 0.245 223 V C 2.420 178.520 176.094 0.011 0.000 1.044 223 V CA 1.347 63.653 62.300 0.010 0.000 1.036 223 V CB -0.342 31.487 31.823 0.011 0.000 0.664 223 V HN 0.165 nan 8.190 nan 0.000 0.453 224 V N -0.131 119.790 119.914 0.013 0.000 2.332 224 V HA -0.285 3.835 4.120 0.000 0.000 0.248 224 V C 2.644 178.745 176.094 0.011 0.000 1.055 224 V CA 2.138 64.446 62.300 0.014 0.000 1.038 224 V CB -0.733 31.099 31.823 0.016 0.000 0.651 224 V HN 0.454 nan 8.190 nan 0.000 0.450 225 R N -0.465 120.041 120.500 0.010 0.000 2.083 225 R HA -0.157 4.184 4.340 0.000 0.000 0.237 225 R C 2.537 178.842 176.300 0.007 0.000 1.137 225 R CA 1.719 57.824 56.100 0.008 0.000 0.951 225 R CB -0.290 30.014 30.300 0.007 0.000 0.851 225 R HN 0.471 nan 8.270 nan 0.000 0.434 226 R N -0.263 120.241 120.500 0.007 0.000 2.148 226 R HA -0.051 4.289 4.340 0.000 0.000 0.227 226 R C 2.120 178.424 176.300 0.006 0.000 1.103 226 R CA 1.009 57.113 56.100 0.006 0.000 0.983 226 R CB 0.047 30.349 30.300 0.005 0.000 0.874 226 R HN 0.103 nan 8.270 nan 0.000 0.451 227 V N -0.035 119.884 119.914 0.008 0.000 2.649 227 V HA -0.116 4.004 4.120 0.000 0.000 0.248 227 V C 2.204 178.304 176.094 0.010 0.000 1.054 227 V CA 2.053 64.358 62.300 0.009 0.000 1.073 227 V CB 0.108 31.938 31.823 0.011 0.000 0.699 227 V HN 0.498 nan 8.190 nan 0.000 0.463 228 T N -4.000 110.560 114.554 0.010 0.000 3.000 228 T HA 0.399 4.749 4.350 0.000 0.000 0.248 228 T C 1.570 176.276 174.700 0.009 0.000 1.034 228 T CA 1.097 63.204 62.100 0.010 0.000 1.060 228 T CB 1.052 69.927 68.868 0.012 0.000 0.983 228 T HN 0.858 nan 8.240 nan 0.000 0.482 229 G N 0.727 109.531 108.800 0.008 0.000 2.195 229 G HA2 -0.183 3.777 3.960 0.000 0.000 0.224 229 G HA3 -0.183 3.777 3.960 0.000 0.000 0.224 229 G C 0.663 175.567 174.900 0.007 0.000 0.990 229 G CA 0.686 45.790 45.100 0.007 0.000 0.639 229 G HN 1.546 nan 8.290 nan 0.000 0.514 230 S N -2.276 113.428 115.700 0.008 0.000 6.644 230 S HA 0.623 5.093 4.470 0.000 0.000 0.093 230 S C 0.850 175.455 174.600 0.010 0.000 1.396 230 S CA 0.873 59.078 58.200 0.008 0.000 1.109 230 S CB 0.396 63.600 63.200 0.008 0.000 1.676 230 S HN 1.922 nan 8.310 nan 0.000 0.577 231 G N 1.350 110.157 108.800 0.011 0.000 3.042 231 G HA2 0.725 4.685 3.960 0.000 0.000 0.278 231 G HA3 0.725 4.685 3.960 0.000 0.000 0.278 231 G C -0.523 174.385 174.900 0.014 0.000 1.371 231 G CA -0.240 44.868 45.100 0.013 0.000 1.009 231 G HN 1.398 nan 8.290 nan 0.000 0.523 232 V N -2.230 117.693 119.914 0.015 0.000 2.973 232 V HA 0.559 4.679 4.120 0.000 0.000 0.314 232 V C 0.744 176.848 176.094 0.016 0.000 1.066 232 V CA -0.444 61.865 62.300 0.015 0.000 1.021 232 V CB 1.720 33.552 31.823 0.015 0.000 1.076 232 V HN 0.851 nan 8.190 nan 0.000 0.462 233 E N 1.003 121.213 120.200 0.015 0.000 2.190 233 E HA 0.175 4.525 4.350 0.000 0.000 0.191 233 E C -0.149 176.460 176.600 0.016 0.000 0.978 233 E CA 0.590 57.000 56.400 0.017 0.000 0.839 233 E CB 0.698 30.407 29.700 0.016 0.000 0.787 233 E HN 0.595 nan 8.360 nan 0.000 0.473 234 V N 1.775 121.693 119.914 0.007 0.000 2.656 234 V HA 0.291 4.411 4.120 0.000 0.000 0.307 234 V C -1.035 175.053 176.094 -0.010 0.000 1.051 234 V CA -0.973 61.324 62.300 -0.005 0.000 0.893 234 V CB 2.099 33.908 31.823 -0.023 0.000 0.999 234 V HN 0.039 nan 8.190 nan 0.000 0.426 235 L N 5.996 127.208 121.223 -0.019 0.000 2.305 235 L HA 0.653 4.993 4.340 0.000 0.000 0.284 235 L C -0.991 175.824 176.870 -0.091 0.000 1.013 235 L CA 0.010 54.829 54.840 -0.034 0.000 0.819 235 L CB 1.235 43.282 42.059 -0.021 0.000 1.227 235 L HN 0.582 nan 8.230 nan 0.000 0.417 236 L N 5.135 126.290 121.223 -0.114 0.000 2.318 236 L HA 0.507 4.847 4.340 0.000 0.000 0.277 236 L C -0.294 176.325 176.870 -0.419 0.000 1.008 236 L CA -0.500 54.175 54.840 -0.275 0.000 0.846 236 L CB 1.359 43.355 42.059 -0.104 0.000 1.220 236 L HN 0.550 nan 8.230 nan 0.000 0.423 237 E N 2.740 122.612 120.200 -0.547 0.000 2.115 237 E HA 0.252 4.602 4.350 0.000 0.000 0.282 237 E C -0.431 175.773 176.600 -0.660 0.000 0.987 237 E CA -0.167 55.976 56.400 -0.429 0.000 0.797 237 E CB 1.063 30.616 29.700 -0.246 0.000 1.086 237 E HN 0.404 nan 8.360 nan 0.000 0.397 238 F N 0.952 120.868 119.950 -0.058 0.000 2.746 238 F HA 0.010 4.537 4.527 0.000 0.000 0.313 238 F C 2.183 177.954 175.800 -0.049 0.000 1.095 238 F CA 0.212 58.174 58.000 -0.063 0.000 1.224 238 F CB 0.406 39.365 39.000 -0.069 0.000 1.060 238 F HN 0.404 nan 8.300 nan 0.000 0.584 239 S N -0.328 115.430 115.700 0.097 0.000 2.446 239 S HA 0.226 4.697 4.470 0.000 0.000 0.225 239 S C 2.048 176.662 174.600 0.023 0.000 1.016 239 S CA 0.817 59.054 58.200 0.061 0.000 0.943 239 S CB -0.257 62.976 63.200 0.055 0.000 0.786 239 S HN 0.519 nan 8.310 nan 0.000 0.508 240 G N 1.910 110.704 108.800 -0.009 0.000 2.189 240 G HA2 -0.306 3.654 3.960 0.000 0.000 0.267 240 G HA3 -0.306 3.654 3.960 0.000 0.000 0.267 240 G C 0.003 174.898 174.900 -0.009 0.000 0.975 240 G CA 0.294 45.382 45.100 -0.020 0.000 0.644 240 G HN 0.722 nan 8.290 nan 0.000 0.537 241 N N 0.914 119.616 118.700 0.003 0.000 2.420 241 N HA 0.164 4.904 4.740 0.000 0.000 0.262 241 N C 1.257 176.773 175.510 0.011 0.000 1.144 241 N CA 0.672 53.733 53.050 0.018 0.000 0.952 241 N CB 0.747 39.252 38.487 0.030 0.000 1.081 241 N HN 0.569 nan 8.380 nan 0.000 0.480 242 E N 4.030 124.246 120.200 0.027 0.000 2.097 242 E HA -0.247 4.103 4.350 0.000 0.000 0.196 242 E C 1.453 178.120 176.600 0.112 0.000 1.000 242 E CA 1.752 58.177 56.400 0.042 0.000 0.804 242 E CB 0.018 29.787 29.700 0.114 0.000 0.740 242 E HN 0.740 nan 8.360 nan 0.000 0.454 243 A N 0.932 123.826 122.820 0.124 0.000 1.898 243 A HA -0.035 4.285 4.320 0.000 0.000 0.216 243 A C 2.419 180.065 177.584 0.103 0.000 1.181 243 A CA 1.708 53.831 52.037 0.143 0.000 0.620 243 A CB -0.817 18.238 19.000 0.092 0.000 0.819 243 A HN 0.436 nan 8.150 nan 0.000 0.442 244 A N -0.129 122.724 122.820 0.057 0.000 1.933 244 A HA -0.068 4.252 4.320 0.000 0.000 0.218 244 A C 2.107 179.699 177.584 0.013 0.000 1.175 244 A CA 1.469 53.528 52.037 0.037 0.000 0.628 244 A CB -0.581 18.436 19.000 0.028 0.000 0.814 244 A HN 0.498 nan 8.150 nan 0.000 0.444 245 I N -1.173 119.378 120.570 -0.033 0.000 2.179 245 I HA -0.254 3.916 4.170 0.000 0.000 0.242 245 I C 2.499 178.565 176.117 -0.085 0.000 1.088 245 I CA 1.332 62.572 61.300 -0.100 0.000 1.357 245 I CB -0.486 37.394 38.000 -0.200 0.000 1.051 245 I HN 0.401 nan 8.210 nan 0.000 0.409 246 H N 0.309 119.418 119.070 0.065 0.000 2.353 246 H HA -0.155 4.401 4.556 0.000 0.000 0.300 246 H C 2.234 177.580 175.328 0.030 0.000 1.090 246 H CA 1.391 57.472 56.048 0.055 0.000 1.327 246 H CB -0.224 29.562 29.762 0.040 0.000 1.383 246 H HN 0.466 nan 8.280 nan 0.000 0.508 247 Q N -0.278 119.606 119.800 0.141 0.000 2.079 247 Q HA -0.072 4.268 4.340 0.000 0.000 0.200 247 Q C 2.574 178.607 176.000 0.054 0.000 0.974 247 Q CA 1.038 56.889 55.803 0.081 0.000 0.840 247 Q CB -0.107 28.669 28.738 0.064 0.000 0.898 247 Q HN 0.473 nan 8.270 nan 0.000 0.430 248 G N 0.698 109.523 108.800 0.041 0.000 2.418 248 G HA2 -0.239 3.721 3.960 0.000 0.000 0.217 248 G HA3 -0.239 3.721 3.960 0.000 0.000 0.217 248 G C 1.365 176.282 174.900 0.029 0.000 1.158 248 G CA 0.558 45.673 45.100 0.025 0.000 0.771 248 G HN 0.205 nan 8.290 nan 0.000 0.545 249 L N -0.297 120.950 121.223 0.041 0.000 2.042 249 L HA -0.059 4.281 4.340 0.000 0.000 0.210 249 L C 3.053 179.947 176.870 0.040 0.000 1.076 249 L CA 1.045 55.914 54.840 0.050 0.000 0.749 249 L CB -0.309 41.799 42.059 0.082 0.000 0.893 249 L HN 0.215 nan 8.230 nan 0.000 0.432 250 M N -0.844 118.781 119.600 0.042 0.000 2.213 250 M HA -0.167 4.313 4.480 0.000 0.000 0.263 250 M C 2.232 178.545 176.300 0.022 0.000 1.062 250 M CA 1.649 56.965 55.300 0.028 0.000 1.105 250 M CB -0.261 32.356 32.600 0.029 0.000 1.385 250 M HN 0.329 nan 8.290 nan 0.000 0.417 251 A N -0.213 122.622 122.820 0.025 0.000 2.167 251 A HA 0.064 4.385 4.320 0.000 0.000 0.214 251 A C 0.792 178.387 177.584 0.019 0.000 1.151 251 A CA 0.171 52.220 52.037 0.020 0.000 0.735 251 A CB -0.263 18.750 19.000 0.021 0.000 0.802 251 A HN 0.338 nan 8.150 nan 0.000 0.467 252 L N 1.373 122.608 121.223 0.021 0.000 2.380 252 L HA 0.347 4.687 4.340 0.000 0.000 0.273 252 L C 0.340 177.221 176.870 0.019 0.000 1.138 252 L CA -0.552 54.300 54.840 0.021 0.000 0.832 252 L CB 0.418 42.493 42.059 0.027 0.000 1.124 252 L HN 0.434 nan 8.230 nan 0.000 0.454 253 I N 2.823 123.405 120.570 0.019 0.000 2.882 253 I HA 0.368 4.539 4.170 0.000 0.000 0.286 253 I C -2.108 174.019 176.117 0.018 0.000 1.139 253 I CA -1.926 59.384 61.300 0.016 0.000 1.379 253 I CB 0.006 38.016 38.000 0.016 0.000 1.410 253 I HN 0.485 nan 8.210 nan 0.000 0.594 254 P HA 0.119 nan 4.420 nan 0.000 0.266 254 P C 0.662 177.973 177.300 0.018 0.000 1.195 254 P CA 1.005 64.113 63.100 0.014 0.000 0.768 254 P CB 0.763 32.468 31.700 0.009 0.000 0.838 255 G N 1.589 110.402 108.800 0.022 0.000 2.179 255 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 255 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 255 G C 0.676 175.600 174.900 0.039 0.000 0.977 255 G CA -0.080 45.037 45.100 0.027 0.000 0.641 255 G HN 0.878 nan 8.290 nan 0.000 0.533 256 G N -0.724 108.101 108.800 0.040 0.000 2.588 256 G HA2 0.560 4.520 3.960 0.000 0.000 0.278 256 G HA3 0.560 4.520 3.960 0.000 0.000 0.278 256 G C -0.239 174.708 174.900 0.079 0.000 1.307 256 G CA -0.099 45.031 45.100 0.050 0.000 1.016 256 G HN 0.459 nan 8.290 nan 0.000 0.503 257 E N -1.136 119.118 120.200 0.090 0.000 2.248 257 E HA 0.538 4.888 4.350 0.000 0.000 0.267 257 E C -0.753 175.912 176.600 0.108 0.000 0.877 257 E CA -0.804 55.693 56.400 0.161 0.000 0.759 257 E CB 2.235 32.066 29.700 0.219 0.000 1.182 257 E HN 0.564 nan 8.360 nan 0.000 0.418 258 A N 3.493 126.400 122.820 0.145 0.000 2.304 258 A HA 0.541 4.861 4.320 0.000 0.000 0.314 258 A C -0.609 177.036 177.584 0.101 0.000 1.187 258 A CA -0.815 51.260 52.037 0.064 0.000 0.810 258 A CB 0.691 19.715 19.000 0.039 0.000 1.183 258 A HN 0.525 nan 8.150 nan 0.000 0.487 259 R N 2.977 123.455 120.500 -0.036 0.000 2.360 259 R HA 0.506 4.846 4.340 0.000 0.000 0.318 259 R C -1.381 174.788 176.300 -0.218 0.000 0.950 259 R CA -0.339 55.711 56.100 -0.083 0.000 0.837 259 R CB 1.418 31.586 30.300 -0.220 0.000 1.165 259 R HN 0.656 nan 8.270 nan 0.000 0.458 260 I N 4.232 124.696 120.570 -0.176 0.000 2.330 260 I HA 0.115 4.285 4.170 0.000 0.000 0.289 260 I C 0.823 176.796 176.117 -0.241 0.000 1.001 260 I CA -0.396 60.762 61.300 -0.236 0.000 1.193 260 I CB 1.672 39.572 38.000 -0.167 0.000 1.345 260 I HN 0.484 nan 8.210 nan 0.000 0.461 261 L N 5.532 126.563 121.223 -0.320 0.000 2.425 261 L HA 0.471 4.811 4.340 0.000 0.000 0.215 261 L C 1.460 178.260 176.870 -0.116 0.000 1.065 261 L CA 0.563 55.282 54.840 -0.202 0.000 0.842 261 L CB 0.157 42.121 42.059 -0.158 0.000 1.033 261 L HN 0.593 nan 8.230 nan 0.000 0.474 262 G N 1.572 110.287 108.800 -0.142 0.000 2.305 262 G HA2 0.270 4.230 3.960 0.000 0.000 0.243 262 G HA3 0.270 4.230 3.960 0.000 0.000 0.243 262 G C -0.186 174.679 174.900 -0.058 0.000 1.288 262 G CA -0.235 44.825 45.100 -0.067 0.000 0.901 262 G HN 0.096 nan 8.290 nan 0.000 0.516 263 I N 4.394 124.947 120.570 -0.028 0.000 2.330 263 I HA 0.223 4.393 4.170 0.000 0.000 0.286 263 I C -2.002 174.107 176.117 -0.013 0.000 1.025 263 I CA -2.363 58.923 61.300 -0.024 0.000 1.197 263 I CB 1.076 39.069 38.000 -0.011 0.000 1.358 263 I HN 0.249 nan 8.210 nan 0.000 0.467 264 P HA 0.140 nan 4.420 nan 0.000 0.271 264 P C 0.956 178.258 177.300 0.004 0.000 1.218 264 P CA -0.174 62.920 63.100 -0.010 0.000 0.780 264 P CB 0.732 32.417 31.700 -0.025 0.000 0.901 265 S N -0.192 115.519 115.700 0.019 0.000 2.481 265 S HA 0.004 4.474 4.470 0.000 0.000 0.231 265 S C 0.380 174.991 174.600 0.019 0.000 0.996 265 S CA 0.622 58.837 58.200 0.025 0.000 0.942 265 S CB -0.319 62.904 63.200 0.039 0.000 0.768 265 S HN 0.412 nan 8.310 nan 0.000 0.520 266 D N 0.839 121.248 120.400 0.016 0.000 2.583 266 D HA 0.438 5.078 4.640 0.000 0.000 0.248 266 D C -3.100 173.207 176.300 0.011 0.000 1.209 266 D CA -1.491 52.519 54.000 0.016 0.000 0.848 266 D CB 1.398 42.212 40.800 0.023 0.000 1.431 266 D HN -0.007 nan 8.370 nan 0.000 0.436 267 P HA 0.159 nan 4.420 nan 0.000 0.268 267 P C -0.289 177.031 177.300 0.033 0.000 1.208 267 P CA -0.002 63.104 63.100 0.010 0.000 0.777 267 P CB 0.521 32.230 31.700 0.014 0.000 0.875 268 I N -1.421 119.176 120.570 0.044 0.000 3.076 268 I HA 0.601 4.771 4.170 0.000 0.000 0.313 268 I C 0.088 176.304 176.117 0.165 0.000 1.053 268 I CA -1.446 59.919 61.300 0.109 0.000 1.048 268 I CB 1.690 39.749 38.000 0.099 0.000 1.264 268 I HN 0.107 nan 8.210 nan 0.000 0.498 269 R N 2.021 122.664 120.500 0.239 0.000 2.265 269 R HA 0.440 4.780 4.340 0.000 0.000 0.319 269 R C -2.096 174.422 176.300 0.363 0.000 1.006 269 R CA -0.387 55.834 56.100 0.202 0.000 0.880 269 R CB 0.936 31.298 30.300 0.102 0.000 1.077 269 R HN 0.691 nan 8.270 nan 0.000 0.454 270 F N 3.610 123.626 119.950 0.109 0.000 2.536 270 F HA 0.194 4.721 4.527 0.000 0.000 0.322 270 F C -0.703 175.141 175.800 0.074 0.000 1.144 270 F CA -1.271 56.810 58.000 0.135 0.000 0.924 270 F CB 1.667 40.711 39.000 0.072 0.000 1.181 270 F HN 0.516 nan 8.300 nan 0.000 0.438 271 D N 6.156 126.297 120.400 -0.433 0.000 2.563 271 D HA 0.073 4.714 4.640 0.000 0.000 0.222 271 D C 1.334 177.292 176.300 -0.569 0.000 1.145 271 D CA -0.070 53.715 54.000 -0.358 0.000 1.001 271 D CB 0.191 40.837 40.800 -0.256 0.000 1.049 271 D HN 0.588 nan 8.370 nan 0.000 0.515 272 L N 3.459 124.454 121.223 -0.379 0.000 2.010 272 L HA -0.261 4.080 4.340 0.000 0.000 0.219 272 L C 2.000 178.797 176.870 -0.121 0.000 1.077 272 L CA 2.645 57.406 54.840 -0.131 0.000 0.773 272 L CB -0.866 41.279 42.059 0.143 0.000 0.892 272 L HN 0.378 nan 8.230 nan 0.000 0.436 273 A N -1.118 121.644 122.820 -0.098 0.000 1.877 273 A HA -0.030 4.290 4.320 0.000 0.000 0.216 273 A C 2.320 179.849 177.584 -0.092 0.000 1.186 273 A CA 1.646 53.642 52.037 -0.068 0.000 0.620 273 A CB -1.486 17.484 19.000 -0.050 0.000 0.822 273 A HN 0.557 nan 8.150 nan 0.000 0.443 274 G N -0.781 107.938 108.800 -0.134 0.000 2.408 274 G HA2 -0.072 3.888 3.960 0.000 0.000 0.215 274 G HA3 -0.072 3.888 3.960 0.000 0.000 0.215 274 G C 1.388 176.209 174.900 -0.132 0.000 1.156 274 G CA 0.828 45.856 45.100 -0.119 0.000 0.793 274 G HN 0.641 nan 8.290 nan 0.000 0.535 275 E N -0.975 119.086 120.200 -0.231 0.000 2.340 275 E HA 0.203 4.553 4.350 0.000 0.000 0.194 275 E C 1.844 178.404 176.600 -0.066 0.000 0.996 275 E CA 0.105 56.392 56.400 -0.188 0.000 0.869 275 E CB 0.388 29.870 29.700 -0.363 0.000 0.835 275 E HN 0.371 nan 8.360 nan 0.000 0.493 276 L N -0.850 120.342 121.223 -0.052 0.000 2.862 276 L HA 0.072 4.412 4.340 0.000 0.000 0.169 276 L C 1.920 178.802 176.870 0.020 0.000 1.164 276 L CA 0.365 55.236 54.840 0.051 0.000 0.858 276 L CB -0.147 42.015 42.059 0.172 0.000 1.329 276 L HN -0.170 nan 8.230 nan 0.000 0.514 277 V N 0.700 120.621 119.914 0.012 0.000 2.231 277 V HA -0.363 3.757 4.120 0.000 0.000 0.248 277 V C 2.500 178.590 176.094 -0.006 0.000 1.054 277 V CA 2.765 65.067 62.300 0.003 0.000 1.015 277 V CB -0.775 31.050 31.823 0.002 0.000 0.638 277 V HN 0.457 nan 8.190 nan 0.000 0.444 278 M N -0.879 118.711 119.600 -0.017 0.000 2.460 278 M HA -0.090 4.390 4.480 0.000 0.000 0.263 278 M C 2.014 178.308 176.300 -0.011 0.000 1.071 278 M CA 1.465 56.755 55.300 -0.016 0.000 1.096 278 M CB -0.294 32.292 32.600 -0.024 0.000 1.408 278 M HN 0.191 nan 8.290 nan 0.000 0.463 279 R N -0.043 120.452 120.500 -0.009 0.000 2.362 279 R HA 0.182 4.522 4.340 0.000 0.000 0.227 279 R C 0.909 177.213 176.300 0.006 0.000 0.905 279 R CA 0.274 56.373 56.100 -0.002 0.000 1.067 279 R CB 0.322 30.620 30.300 -0.002 0.000 1.078 279 R HN 0.479 nan 8.270 nan 0.000 0.516 280 G N 1.686 110.489 108.800 0.005 0.000 2.283 280 G HA2 -0.250 3.710 3.960 0.000 0.000 0.280 280 G HA3 -0.250 3.710 3.960 0.000 0.000 0.280 280 G C 0.152 175.059 174.900 0.013 0.000 1.029 280 G CA -0.004 45.100 45.100 0.007 0.000 0.840 280 G HN 0.148 nan 8.290 nan 0.000 0.505 281 I N 0.608 121.189 120.570 0.018 0.000 2.581 281 I HA 0.343 4.513 4.170 0.000 0.000 0.288 281 I C 0.811 176.932 176.117 0.007 0.000 1.047 281 I CA 0.219 61.536 61.300 0.028 0.000 1.374 281 I CB 1.118 39.144 38.000 0.043 0.000 1.423 281 I HN 0.040 nan 8.210 nan 0.000 0.549 282 T N 4.936 119.493 114.554 0.005 0.000 2.792 282 T HA 0.643 4.993 4.350 0.000 0.000 0.280 282 T C -0.133 174.513 174.700 -0.090 0.000 0.990 282 T CA -0.547 61.493 62.100 -0.101 0.000 0.960 282 T CB 1.669 70.452 68.868 -0.141 0.000 0.939 282 T HN 0.707 nan 8.240 nan 0.000 0.439 283 A N 3.132 125.843 122.820 -0.182 0.000 2.287 283 A HA 0.775 5.095 4.320 0.000 0.000 0.317 283 A C -0.925 176.533 177.584 -0.210 0.000 1.220 283 A CA -0.648 51.332 52.037 -0.095 0.000 0.835 283 A CB 0.183 19.140 19.000 -0.072 0.000 1.180 283 A HN 0.734 nan 8.150 nan 0.000 0.500 284 F N 1.931 121.830 119.950 -0.085 0.000 2.385 284 F HA 0.489 5.016 4.527 0.000 0.000 0.360 284 F C 1.189 176.911 175.800 -0.128 0.000 1.122 284 F CA -0.434 57.510 58.000 -0.093 0.000 1.090 284 F CB 1.853 40.796 39.000 -0.096 0.000 1.150 284 F HN 0.638 nan 8.300 nan 0.000 0.472 285 G N 5.318 114.135 108.800 0.029 0.000 2.365 285 G HA2 0.459 4.419 3.960 0.000 0.000 0.293 285 G HA3 0.459 4.419 3.960 0.000 0.000 0.293 285 G C -0.408 174.471 174.900 -0.033 0.000 1.128 285 G CA -0.388 44.695 45.100 -0.029 0.000 0.971 285 G HN 0.401 nan 8.290 nan 0.000 0.422 286 I N 1.801 122.296 120.570 -0.126 0.000 2.336 286 I HA 0.598 4.768 4.170 0.000 0.000 0.292 286 I C 0.312 176.333 176.117 -0.159 0.000 0.991 286 I CA -1.156 59.975 61.300 -0.282 0.000 1.227 286 I CB 1.018 38.750 38.000 -0.447 0.000 1.366 286 I HN 0.514 nan 8.210 nan 0.000 0.466 287 A N 4.240 127.032 122.820 -0.045 0.000 2.427 287 A HA 0.795 5.115 4.320 0.000 0.000 0.298 287 A C 0.204 177.922 177.584 0.223 0.000 1.036 287 A CA 0.105 52.204 52.037 0.103 0.000 0.701 287 A CB 1.428 20.521 19.000 0.155 0.000 1.250 287 A HN 1.264 nan 8.150 nan 0.000 0.412 288 G N 1.547 110.418 108.800 0.119 0.000 2.601 288 G HA2 -0.106 3.854 3.960 0.000 0.000 0.252 288 G HA3 -0.106 3.854 3.960 0.000 0.000 0.252 288 G C -0.281 174.651 174.900 0.054 0.000 1.294 288 G CA 0.224 45.312 45.100 -0.021 0.000 0.912 288 G HN 1.104 nan 8.290 nan 0.000 0.574 289 R N -0.036 120.395 120.500 -0.115 0.000 2.480 289 R HA 0.472 4.812 4.340 0.000 0.000 0.306 289 R C 0.401 176.506 176.300 -0.324 0.000 0.958 289 R CA -0.873 55.085 56.100 -0.237 0.000 0.861 289 R CB 1.449 31.603 30.300 -0.243 0.000 1.171 289 R HN 0.548 nan 8.270 nan 0.000 0.445 290 R N 2.262 122.361 120.500 -0.668 0.000 2.480 290 R HA -0.012 4.328 4.340 0.000 0.000 0.303 290 R C -0.278 175.886 176.300 -0.227 0.000 0.985 290 R CA -0.246 55.564 56.100 -0.483 0.000 1.051 290 R CB 0.275 30.252 30.300 -0.538 0.000 0.935 290 R HN 0.170 nan 8.270 nan 0.000 0.410 291 L N 5.222 126.343 121.223 -0.171 0.000 2.515 291 L HA -0.049 4.291 4.340 0.000 0.000 0.281 291 L C 0.305 176.837 176.870 -0.564 0.000 1.131 291 L CA 0.892 55.367 54.840 -0.608 0.000 0.905 291 L CB -1.058 40.476 42.059 -0.875 0.000 1.246 291 L HN 0.851 nan 8.230 nan 0.000 0.463 292 W N -0.411 121.005 121.300 0.194 0.000 0.477 292 W HA -0.392 4.268 4.660 0.000 0.000 0.217 292 W C 1.790 178.426 176.519 0.196 0.000 0.923 292 W CA 0.714 58.210 57.345 0.253 0.000 0.333 292 W CB -1.134 28.461 29.460 0.225 0.000 1.918 292 W HN 0.398 nan 8.180 nan 0.000 1.096 293 Q N 0.420 120.359 119.800 0.232 0.000 2.050 293 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 293 Q C 1.866 177.883 176.000 0.028 0.000 0.980 293 Q CA 2.721 58.595 55.803 0.120 0.000 0.840 293 Q CB -0.830 27.928 28.738 0.033 0.000 0.898 293 Q HN 0.330 nan 8.270 nan 0.000 0.424 294 T N -0.290 114.216 114.554 -0.080 0.000 2.746 294 T HA -0.180 4.170 4.350 0.000 0.000 0.267 294 T C 1.053 175.599 174.700 -0.257 0.000 1.039 294 T CA 1.321 63.297 62.100 -0.207 0.000 1.142 294 T CB -0.398 68.254 68.868 -0.361 0.000 0.866 294 T HN 0.389 nan 8.240 nan 0.000 0.444 295 W N 1.177 122.328 121.300 -0.250 0.000 2.363 295 W HA 0.088 4.748 4.660 0.000 0.000 0.296 295 W C 2.451 178.641 176.519 -0.548 0.000 1.212 295 W CA 0.600 57.617 57.345 -0.546 0.000 1.260 295 W CB -0.496 28.480 29.460 -0.805 0.000 1.131 295 W HN 0.222 nan 8.180 nan 0.000 0.530 296 M N -0.517 119.108 119.600 0.042 0.000 2.132 296 M HA -0.241 4.239 4.480 0.000 0.000 0.263 296 M C 2.067 178.385 176.300 0.030 0.000 1.065 296 M CA 1.709 57.108 55.300 0.164 0.000 1.122 296 M CB -0.726 32.029 32.600 0.258 0.000 1.365 296 M HN 0.047 nan 8.290 nan 0.000 0.411 297 Q N -0.185 119.604 119.800 -0.019 0.000 2.046 297 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 297 Q C 2.222 178.211 176.000 -0.019 0.000 0.975 297 Q CA 1.559 57.344 55.803 -0.030 0.000 0.836 297 Q CB -0.423 28.304 28.738 -0.019 0.000 0.896 297 Q HN 0.665 nan 8.270 nan 0.000 0.428 298 G N 0.504 109.243 108.800 -0.102 0.000 2.404 298 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 298 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 298 G C 1.595 176.481 174.900 -0.023 0.000 1.174 298 G CA 1.474 46.544 45.100 -0.050 0.000 0.780 298 G HN 0.499 nan 8.290 nan 0.000 0.537 299 T N -0.826 113.573 114.554 -0.258 0.000 2.951 299 T HA 0.271 4.621 4.350 0.000 0.000 0.268 299 T C 2.504 176.792 174.700 -0.686 0.000 1.073 299 T CA 1.512 63.250 62.100 -0.602 0.000 1.134 299 T CB -0.184 68.272 68.868 -0.686 0.000 0.884 299 T HN 0.312 nan 8.240 nan 0.000 0.479 300 A N 1.784 124.447 122.820 -0.262 0.000 1.898 300 A HA 0.202 4.522 4.320 0.000 0.000 0.216 300 A C 2.421 179.985 177.584 -0.033 0.000 1.181 300 A CA 1.096 53.078 52.037 -0.092 0.000 0.620 300 A CB -0.879 18.123 19.000 0.004 0.000 0.819 300 A HN 0.518 nan 8.150 nan 0.000 0.442 301 L N -0.490 120.733 121.223 0.000 0.000 2.012 301 L HA -0.204 4.136 4.340 0.000 0.000 0.210 301 L C 2.580 179.463 176.870 0.022 0.000 1.073 301 L CA 1.454 56.331 54.840 0.061 0.000 0.748 301 L CB -0.681 41.477 42.059 0.165 0.000 0.891 301 L HN 0.272 nan 8.230 nan 0.000 0.431 302 V N -1.182 118.705 119.914 -0.046 0.000 2.244 302 V HA -0.297 3.823 4.120 0.000 0.000 0.244 302 V C 2.344 178.500 176.094 0.104 0.000 1.042 302 V CA 1.641 63.906 62.300 -0.058 0.000 1.006 302 V CB -0.775 30.965 31.823 -0.140 0.000 0.641 302 V HN 0.241 nan 8.190 nan 0.000 0.446 303 Y N 1.736 122.062 120.300 0.043 0.000 2.151 303 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 303 Y C 2.958 178.877 175.900 0.032 0.000 1.166 303 Y CA 1.464 59.592 58.100 0.046 0.000 1.163 303 Y CB -1.617 36.892 38.460 0.082 0.000 0.974 303 Y HN 0.493 nan 8.280 nan 0.000 0.511 304 S N -1.387 114.425 115.700 0.187 0.000 2.489 304 S HA 0.197 4.667 4.470 0.000 0.000 0.228 304 S C 1.922 176.569 174.600 0.078 0.000 0.995 304 S CA 0.708 58.977 58.200 0.114 0.000 0.934 304 S CB -0.380 62.874 63.200 0.090 0.000 0.771 304 S HN 0.678 nan 8.310 nan 0.000 0.522 305 G N 1.427 110.268 108.800 0.069 0.000 2.157 305 G HA2 -0.242 3.718 3.960 0.000 0.000 0.239 305 G HA3 -0.242 3.718 3.960 0.000 0.000 0.239 305 G C 0.960 175.885 174.900 0.041 0.000 0.982 305 G CA 0.182 45.309 45.100 0.045 0.000 0.650 305 G HN 0.342 nan 8.290 nan 0.000 0.527 306 R N -0.169 120.360 120.500 0.048 0.000 2.105 306 R HA 0.033 4.373 4.340 0.000 0.000 0.239 306 R C 1.625 177.955 176.300 0.050 0.000 1.135 306 R CA 1.867 57.999 56.100 0.054 0.000 0.967 306 R CB -0.893 29.445 30.300 0.064 0.000 0.861 306 R HN 1.237 nan 8.270 nan 0.000 0.442 307 V N -1.416 118.514 119.914 0.027 0.000 2.823 307 V HA 0.522 4.642 4.120 0.000 0.000 0.312 307 V C -0.998 175.062 176.094 -0.055 0.000 1.072 307 V CA -1.337 60.956 62.300 -0.011 0.000 0.937 307 V CB 2.709 34.519 31.823 -0.022 0.000 1.013 307 V HN -0.101 nan 8.190 nan 0.000 0.430 308 D N 2.665 123.032 120.400 -0.055 0.000 2.471 308 D HA 0.439 5.079 4.640 0.000 0.000 0.245 308 D C 0.489 176.725 176.300 -0.107 0.000 1.116 308 D CA -0.401 53.565 54.000 -0.056 0.000 0.853 308 D CB 1.704 42.511 40.800 0.011 0.000 1.123 308 D HN 0.606 nan 8.370 nan 0.000 0.540 309 L N 2.330 123.443 121.223 -0.184 0.000 2.492 309 L HA -0.008 4.332 4.340 0.000 0.000 0.223 309 L C 2.094 178.894 176.870 -0.116 0.000 1.132 309 L CA 0.046 54.754 54.840 -0.220 0.000 0.850 309 L CB -0.109 41.731 42.059 -0.365 0.000 0.966 309 L HN 0.324 nan 8.230 nan 0.000 0.454 310 S N 1.008 116.670 115.700 -0.064 0.000 2.381 310 S HA -0.163 4.307 4.470 0.000 0.000 0.230 310 S C -0.415 174.189 174.600 0.006 0.000 1.052 310 S CA 1.827 60.012 58.200 -0.025 0.000 1.068 310 S CB -1.042 62.154 63.200 -0.006 0.000 0.918 310 S HN 0.346 nan 8.310 nan 0.000 0.448 311 P HA -0.026 nan 4.420 nan 0.000 0.223 311 P C 0.916 178.284 177.300 0.113 0.000 1.144 311 P CA 0.833 64.008 63.100 0.125 0.000 0.783 311 P CB -0.094 31.729 31.700 0.204 0.000 0.771 312 L N -2.115 119.101 121.223 -0.012 0.000 2.446 312 L HA 0.049 4.389 4.340 0.000 0.000 0.219 312 L C 0.801 177.602 176.870 -0.115 0.000 1.116 312 L CA 0.162 54.928 54.840 -0.123 0.000 0.844 312 L CB -0.396 41.568 42.059 -0.158 0.000 0.970 312 L HN -0.042 nan 8.230 nan 0.000 0.457 313 L N 0.720 121.911 121.223 -0.053 0.000 2.302 313 L HA 0.124 4.464 4.340 0.000 0.000 0.285 313 L C 1.540 178.399 176.870 -0.017 0.000 1.090 313 L CA -0.275 54.543 54.840 -0.037 0.000 0.866 313 L CB 0.832 42.875 42.059 -0.026 0.000 1.244 313 L HN 0.113 nan 8.230 nan 0.000 0.435 314 T N -1.934 112.621 114.554 0.002 0.000 2.937 314 T HA 0.023 4.373 4.350 0.000 0.000 0.260 314 T C 0.541 175.103 174.700 -0.230 0.000 1.051 314 T CA 0.601 62.682 62.100 -0.032 0.000 1.141 314 T CB -0.059 68.882 68.868 0.122 0.000 0.879 314 T HN 0.468 nan 8.240 nan 0.000 0.459 315 H N 0.016 119.057 119.070 -0.048 0.000 2.806 315 H HA 0.748 5.304 4.556 0.000 0.000 0.367 315 H C -0.810 174.487 175.328 -0.052 0.000 1.136 315 H CA -0.953 55.066 56.048 -0.049 0.000 1.178 315 H CB 1.599 31.321 29.762 -0.066 0.000 1.718 315 H HN 0.161 nan 8.280 nan 0.000 0.540 316 R N 2.884 123.428 120.500 0.073 0.000 2.451 316 R HA 0.563 4.903 4.340 0.000 0.000 0.307 316 R C -1.729 174.584 176.300 0.021 0.000 0.965 316 R CA -0.487 55.630 56.100 0.029 0.000 0.865 316 R CB 0.623 30.932 30.300 0.015 0.000 1.174 316 R HN 0.586 nan 8.270 nan 0.000 0.455 317 L N 5.447 126.669 121.223 -0.002 0.000 2.341 317 L HA 0.671 5.011 4.340 0.000 0.000 0.267 317 L C -2.125 174.731 176.870 -0.023 0.000 1.009 317 L CA -2.499 52.333 54.840 -0.015 0.000 0.819 317 L CB 2.523 44.560 42.059 -0.037 0.000 1.323 317 L HN 0.541 nan 8.230 nan 0.000 0.425 318 P HA 0.033 nan 4.420 nan 0.000 0.274 318 P C 0.499 177.796 177.300 -0.006 0.000 1.231 318 P CA -0.486 62.607 63.100 -0.011 0.000 0.790 318 P CB 1.202 32.900 31.700 -0.003 0.000 0.951 319 L N 3.250 124.469 121.223 -0.007 0.000 2.081 319 L HA -0.216 4.124 4.340 0.000 0.000 0.212 319 L C 2.244 179.189 176.870 0.126 0.000 1.080 319 L CA 2.556 57.399 54.840 0.004 0.000 0.754 319 L CB -1.572 40.475 42.059 -0.021 0.000 0.893 319 L HN 0.438 nan 8.230 nan 0.000 0.433 320 S N -1.177 114.584 115.700 0.103 0.000 2.507 320 S HA -0.101 4.369 4.470 0.000 0.000 0.235 320 S C 1.601 176.247 174.600 0.076 0.000 0.988 320 S CA 0.504 58.794 58.200 0.149 0.000 0.944 320 S CB -0.535 62.710 63.200 0.074 0.000 0.762 320 S HN 0.554 nan 8.310 nan 0.000 0.526 321 R N 0.606 121.115 120.500 0.015 0.000 2.694 321 R HA 0.196 4.536 4.340 0.000 0.000 0.334 321 R C 0.804 177.028 176.300 -0.127 0.000 1.143 321 R CA -0.078 55.965 56.100 -0.095 0.000 1.073 321 R CB -0.286 29.976 30.300 -0.062 0.000 1.366 321 R HN 0.769 nan 8.270 nan 0.000 0.577 322 Y N -0.445 119.834 120.300 -0.035 0.000 2.333 322 Y HA -0.093 4.457 4.550 0.000 0.000 0.290 322 Y C 1.931 177.829 175.900 -0.003 0.000 1.144 322 Y CA 0.620 58.706 58.100 -0.023 0.000 1.228 322 Y CB -0.345 38.111 38.460 -0.007 0.000 0.985 322 Y HN -0.130 nan 8.280 nan 0.000 0.542 323 R N 0.567 120.616 120.500 -0.751 0.000 2.103 323 R HA -0.225 4.115 4.340 0.000 0.000 0.242 323 R C 2.390 178.600 176.300 -0.151 0.000 1.142 323 R CA 2.039 57.913 56.100 -0.375 0.000 0.960 323 R CB -0.316 29.762 30.300 -0.369 0.000 0.858 323 R HN 0.642 nan 8.270 nan 0.000 0.439 324 E N -0.253 119.852 120.200 -0.159 0.000 2.107 324 E HA -0.123 4.228 4.350 0.000 0.000 0.191 324 E C 1.832 178.338 176.600 -0.156 0.000 0.982 324 E CA 0.799 57.125 56.400 -0.123 0.000 0.809 324 E CB 0.038 29.672 29.700 -0.110 0.000 0.756 324 E HN 0.376 nan 8.360 nan 0.000 0.459 325 A N 0.727 123.450 122.820 -0.161 0.000 1.851 325 A HA -0.179 4.141 4.320 0.000 0.000 0.216 325 A C 1.848 179.214 177.584 -0.364 0.000 1.195 325 A CA 1.390 53.269 52.037 -0.263 0.000 0.622 325 A CB -1.063 17.775 19.000 -0.271 0.000 0.831 325 A HN 0.360 nan 8.150 nan 0.000 0.444 326 F N 0.561 120.237 119.950 -0.456 0.000 2.307 326 F HA -0.036 4.491 4.527 0.000 0.000 0.301 326 F C 2.463 178.016 175.800 -0.413 0.000 1.076 326 F CA 0.866 58.485 58.000 -0.635 0.000 1.383 326 F CB -0.580 37.527 39.000 -1.488 0.000 1.055 326 F HN 0.295 nan 8.300 nan 0.000 0.526 327 G N -0.161 108.559 108.800 -0.133 0.000 2.395 327 G HA2 -0.123 3.838 3.960 0.000 0.000 0.214 327 G HA3 -0.123 3.838 3.960 0.000 0.000 0.214 327 G C 1.740 176.575 174.900 -0.108 0.000 1.177 327 G CA 0.354 45.419 45.100 -0.058 0.000 0.794 327 G HN 0.273 nan 8.290 nan 0.000 0.532 328 L N -0.227 120.885 121.223 -0.185 0.000 2.013 328 L HA -0.126 4.214 4.340 0.000 0.000 0.212 328 L C 2.671 179.424 176.870 -0.194 0.000 1.073 328 L CA 0.690 55.392 54.840 -0.229 0.000 0.753 328 L CB -0.526 41.305 42.059 -0.379 0.000 0.890 328 L HN 0.232 nan 8.230 nan 0.000 0.432 329 L N 0.222 121.309 121.223 -0.227 0.000 1.908 329 L HA -0.259 4.081 4.340 0.000 0.000 0.227 329 L C 2.616 179.423 176.870 -0.105 0.000 1.087 329 L CA 2.212 56.933 54.840 -0.198 0.000 0.797 329 L CB -0.848 41.043 42.059 -0.280 0.000 0.893 329 L HN 0.203 nan 8.230 nan 0.000 0.432 330 A N -1.745 121.042 122.820 -0.056 0.000 2.117 330 A HA -0.292 4.028 4.320 0.000 0.000 0.224 330 A C 2.251 179.845 177.584 0.016 0.000 1.167 330 A CA 2.441 54.491 52.037 0.022 0.000 0.664 330 A CB -0.935 18.127 19.000 0.105 0.000 0.811 330 A HN 0.662 nan 8.150 nan 0.000 0.470 331 S N -2.976 112.715 115.700 -0.016 0.000 2.441 331 S HA 0.389 4.859 4.470 0.000 0.000 0.224 331 S C 1.717 176.311 174.600 -0.010 0.000 1.043 331 S CA 1.198 59.392 58.200 -0.009 0.000 0.948 331 S CB 0.296 63.478 63.200 -0.031 0.000 0.810 331 S HN 1.576 nan 8.310 nan 0.000 0.504 332 G N 0.273 109.051 108.800 -0.038 0.000 2.792 332 G HA2 -0.310 3.650 3.960 0.000 0.000 0.201 332 G HA3 -0.310 3.650 3.960 0.000 0.000 0.201 332 G C 1.107 175.974 174.900 -0.055 0.000 1.322 332 G CA 0.791 45.878 45.100 -0.021 0.000 0.910 332 G HN 0.609 nan 8.290 nan 0.000 0.535 333 Q N 0.084 119.826 119.800 -0.096 0.000 2.191 333 Q HA 0.027 4.367 4.340 0.000 0.000 0.220 333 Q C 2.611 178.578 176.000 -0.056 0.000 1.076 333 Q CA 4.047 59.763 55.803 -0.146 0.000 0.945 333 Q CB -1.470 27.185 28.738 -0.138 0.000 1.081 333 Q HN 2.701 nan 8.270 nan 0.000 0.460 334 A N -1.527 121.253 122.820 -0.065 0.000 2.259 334 A HA 0.566 4.886 4.320 0.000 0.000 0.278 334 A C 1.436 178.946 177.584 -0.123 0.000 1.107 334 A CA 0.208 52.236 52.037 -0.016 0.000 0.828 334 A CB 1.206 20.145 19.000 -0.102 0.000 1.111 334 A HN 0.877 nan 8.150 nan 0.000 0.498 335 V N -0.344 119.455 119.914 -0.192 0.000 2.906 335 V HA 0.193 4.313 4.120 0.000 0.000 0.221 335 V C 0.293 176.264 176.094 -0.206 0.000 1.147 335 V CA 0.773 62.877 62.300 -0.326 0.000 1.235 335 V CB -0.363 31.107 31.823 -0.589 0.000 1.000 335 V HN 0.662 nan 8.190 nan 0.000 0.510 336 K N 1.226 121.528 120.400 -0.163 0.000 2.323 336 K HA 0.593 4.914 4.320 0.000 0.000 0.259 336 K C -1.238 175.320 176.600 -0.071 0.000 0.947 336 K CA -0.322 55.892 56.287 -0.120 0.000 0.819 336 K CB 2.041 34.474 32.500 -0.112 0.000 1.109 336 K HN 0.110 nan 8.250 nan 0.000 0.429 337 V N 4.645 124.500 119.914 -0.098 0.000 2.394 337 V HA 0.362 4.482 4.120 0.000 0.000 0.282 337 V C 0.360 176.410 176.094 -0.073 0.000 1.031 337 V CA -0.924 61.325 62.300 -0.084 0.000 0.881 337 V CB 1.301 33.012 31.823 -0.185 0.000 0.982 337 V HN 0.518 nan 8.190 nan 0.000 0.451 338 I N 5.619 126.171 120.570 -0.030 0.000 2.428 338 I HA 0.440 4.610 4.170 0.000 0.000 0.296 338 I C -0.075 176.018 176.117 -0.041 0.000 0.985 338 I CA -0.420 60.870 61.300 -0.016 0.000 1.260 338 I CB 1.552 39.560 38.000 0.013 0.000 1.389 338 I HN 0.415 nan 8.210 nan 0.000 0.484 339 L N 4.716 125.911 121.223 -0.046 0.000 2.333 339 L HA 0.319 4.659 4.340 0.000 0.000 0.280 339 L C -0.412 176.438 176.870 -0.034 0.000 1.004 339 L CA -0.720 54.071 54.840 -0.081 0.000 0.820 339 L CB 1.906 43.841 42.059 -0.205 0.000 1.247 339 L HN 0.480 nan 8.230 nan 0.000 0.416 340 D N 5.763 126.144 120.400 -0.032 0.000 2.428 340 D HA 0.187 4.827 4.640 0.000 0.000 0.221 340 D C -1.553 174.725 176.300 -0.036 0.000 1.123 340 D CA -2.156 51.828 54.000 -0.028 0.000 0.869 340 D CB 1.367 42.155 40.800 -0.020 0.000 1.032 340 D HN 0.200 nan 8.370 nan 0.000 0.506 341 P HA -0.091 nan 4.420 nan 0.000 0.239 341 P C 0.345 177.612 177.300 -0.054 0.000 1.184 341 P CA 0.532 63.604 63.100 -0.048 0.000 0.760 341 P CB 0.231 31.895 31.700 -0.061 0.000 0.884 342 K N -0.658 119.707 120.400 -0.059 0.000 2.417 342 K HA 0.393 4.713 4.320 0.000 0.000 0.196 342 K C 0.784 177.371 176.600 -0.023 0.000 1.023 342 K CA -0.121 56.135 56.287 -0.051 0.000 1.122 342 K CB 0.463 32.923 32.500 -0.067 0.000 0.850 342 K HN 0.120 nan 8.250 nan 0.000 0.521 343 A N 0.000 122.811 122.820 -0.014 0.000 2.254 343 A HA 0.000 4.320 4.320 0.000 0.000 0.244 343 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 343 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486