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 3hbk_1_A DATA FIRST_RESID 39 DATA SEQUENCE TPAINQLTDQ EKAEGWALLF DGKTTKGWRG AHKDAFPDHG WXVKDGELIV DATA SEQUENCE QKSDGSESTN GGDIVTEGEY SAFEFSVDFK ITEGANSGIK YFVTEQEKQK DATA SEQUENCE GSAYGLEFQL LDDAKHPDAK LYTTFPGSRT LGSLYDLKKS ENIHFNGVGE DATA SEQUENCE WNTAVVKVFP NNHVEHWLNG VKVLEYERGS KEFRDLVKGS KYADPSYNAG DATA SEQUENCE GAFGEAPKGH ILLQDHGDEV AFRNIKVKEL K 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 39 T HA 0.000 nan 4.350 nan 0.000 0.228 39 T C 0.000 174.657 174.700 -0.071 0.000 1.109 39 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 39 T CB 0.000 68.827 68.868 -0.069 0.000 0.612 40 P HA 0.732 nan 4.420 nan 0.000 0.276 40 P C -0.371 176.873 177.300 -0.093 0.000 1.252 40 P CA -0.700 62.349 63.100 -0.085 0.000 0.802 40 P CB 0.384 32.025 31.700 -0.098 0.000 1.035 41 A N 1.413 124.181 122.820 -0.087 0.000 2.466 41 A HA 0.336 4.656 4.320 0.000 0.000 0.238 41 A C 0.942 178.458 177.584 -0.113 0.000 1.074 41 A CA -0.641 51.342 52.037 -0.091 0.000 0.774 41 A CB -0.500 18.452 19.000 -0.079 0.000 1.015 41 A HN 0.653 nan 8.150 nan 0.000 0.498 42 I N -1.018 119.478 120.570 -0.124 0.000 2.779 42 I HA 0.188 4.358 4.170 0.000 0.000 0.285 42 I C 0.009 176.049 176.117 -0.128 0.000 1.134 42 I CA -0.312 60.900 61.300 -0.146 0.000 1.398 42 I CB 0.248 38.143 38.000 -0.175 0.000 1.404 42 I HN 0.722 nan 8.210 nan 0.000 0.587 43 N N 2.739 121.366 118.700 -0.122 0.000 2.740 43 N HA -0.235 4.505 4.740 0.000 0.000 0.248 43 N C -0.799 174.635 175.510 -0.126 0.000 1.062 43 N CA 1.301 54.276 53.050 -0.125 0.000 0.704 43 N CB -1.281 37.083 38.487 -0.205 0.000 0.968 43 N HN 0.946 nan 8.380 nan 0.000 0.547 44 Q N -1.509 118.226 119.800 -0.108 0.000 2.391 44 Q HA 0.649 4.989 4.340 0.000 0.000 0.279 44 Q C -0.956 174.987 176.000 -0.095 0.000 1.028 44 Q CA -0.999 54.750 55.803 -0.090 0.000 0.836 44 Q CB 1.235 29.923 28.738 -0.083 0.000 1.414 44 Q HN 0.150 nan 8.270 nan 0.000 0.397 45 L N 1.535 122.715 121.223 -0.072 0.000 2.436 45 L HA 0.330 4.671 4.340 0.000 0.000 0.265 45 L C 1.156 177.980 176.870 -0.077 0.000 1.168 45 L CA -0.340 54.452 54.840 -0.080 0.000 0.815 45 L CB 1.001 43.049 42.059 -0.019 0.000 1.109 45 L HN 1.005 nan 8.230 nan 0.000 0.462 46 T N -3.484 111.012 114.554 -0.097 0.000 3.434 46 T HA 0.034 4.384 4.350 0.000 0.000 0.249 46 T C 0.598 175.271 174.700 -0.045 0.000 1.050 46 T CA -0.127 61.926 62.100 -0.079 0.000 0.952 46 T CB -0.348 68.459 68.868 -0.101 0.000 1.046 46 T HN 0.729 nan 8.240 nan 0.000 0.590 47 D N 0.111 120.496 120.400 -0.025 0.000 2.628 47 D HA -0.258 4.382 4.640 0.000 0.000 0.161 47 D C 1.185 177.488 176.300 0.005 0.000 1.667 47 D CA 2.216 56.211 54.000 -0.008 0.000 1.663 47 D CB -1.038 39.753 40.800 -0.014 0.000 1.324 47 D HN 0.599 nan 8.370 nan 0.000 0.418 48 Q N 0.894 120.693 119.800 -0.002 0.000 2.123 48 Q HA 0.053 4.393 4.340 0.000 0.000 0.196 48 Q C 1.861 177.892 176.000 0.053 0.000 0.958 48 Q CA 1.958 57.770 55.803 0.015 0.000 0.841 48 Q CB -0.053 28.682 28.738 -0.006 0.000 0.915 48 Q HN 0.443 nan 8.270 nan 0.000 0.455 49 E N -0.148 120.064 120.200 0.020 0.000 2.110 49 E HA -0.203 4.147 4.350 0.000 0.000 0.193 49 E C 1.749 178.489 176.600 0.234 0.000 0.988 49 E CA 1.122 57.575 56.400 0.089 0.000 0.804 49 E CB 0.000 29.579 29.700 -0.203 0.000 0.745 49 E HN 0.060 nan 8.360 nan 0.000 0.458 50 K N 1.149 121.618 120.400 0.114 0.000 2.026 50 K HA -0.105 4.215 4.320 0.000 0.000 0.208 50 K C 1.844 178.499 176.600 0.093 0.000 1.048 50 K CA 1.451 57.799 56.287 0.103 0.000 0.929 50 K CB -0.437 32.093 32.500 0.049 0.000 0.713 50 K HN 0.100 nan 8.250 nan 0.000 0.439 51 A N 0.655 123.520 122.820 0.075 0.000 1.972 51 A HA -0.150 4.170 4.320 0.000 0.000 0.219 51 A C 1.802 179.426 177.584 0.067 0.000 1.169 51 A CA 1.760 53.831 52.037 0.056 0.000 0.635 51 A CB -0.459 18.565 19.000 0.041 0.000 0.810 51 A HN 0.498 nan 8.150 nan 0.000 0.446 52 E N -1.683 118.589 120.200 0.120 0.000 2.482 52 E HA 0.204 4.554 4.350 0.000 0.000 0.196 52 E C 1.007 177.616 176.600 0.014 0.000 1.047 52 E CA 0.314 56.782 56.400 0.112 0.000 0.869 52 E CB -0.105 29.742 29.700 0.245 0.000 0.836 52 E HN 0.766 nan 8.360 nan 0.000 0.520 53 G N 0.912 109.731 108.800 0.032 0.000 2.131 53 G HA2 -0.209 3.752 3.960 0.000 0.000 0.201 53 G HA3 -0.209 3.752 3.960 0.000 0.000 0.201 53 G C -0.481 174.350 174.900 -0.115 0.000 1.000 53 G CA -0.434 44.633 45.100 -0.055 0.000 0.680 53 G HN 0.114 nan 8.290 nan 0.000 0.514 54 W N 0.385 121.675 121.300 -0.018 0.000 2.202 54 W HA 0.647 5.308 4.660 0.000 0.000 0.332 54 W C 0.476 176.986 176.519 -0.017 0.000 1.263 54 W CA 0.537 57.867 57.345 -0.025 0.000 1.223 54 W CB 1.212 30.647 29.460 -0.042 0.000 1.128 54 W HN 0.675 nan 8.180 nan 0.000 0.573 55 A N 3.296 126.255 122.820 0.231 0.000 2.356 55 A HA 0.644 4.964 4.320 0.000 0.000 0.310 55 A C -1.711 175.969 177.584 0.160 0.000 1.075 55 A CA -0.890 51.232 52.037 0.141 0.000 0.746 55 A CB 1.008 20.062 19.000 0.089 0.000 1.221 55 A HN 0.602 nan 8.150 nan 0.000 0.443 56 L N 3.037 124.327 121.223 0.112 0.000 2.313 56 L HA 0.372 4.712 4.340 0.000 0.000 0.282 56 L C 0.536 177.482 176.870 0.126 0.000 1.092 56 L CA 0.081 54.981 54.840 0.101 0.000 0.831 56 L CB 0.535 42.621 42.059 0.045 0.000 1.159 56 L HN 0.798 nan 8.230 nan 0.000 0.442 57 L N 4.942 126.285 121.223 0.201 0.000 2.354 57 L HA 0.181 4.521 4.340 0.000 0.000 0.212 57 L C -0.173 177.017 176.870 0.534 0.000 1.091 57 L CA 0.156 55.161 54.840 0.274 0.000 0.828 57 L CB -0.027 42.218 42.059 0.309 0.000 0.973 57 L HN 0.497 nan 8.230 nan 0.000 0.461 58 F N 1.223 121.359 119.950 0.309 0.000 2.518 58 F HA 0.251 4.779 4.527 0.000 0.000 0.323 58 F C 0.395 176.263 175.800 0.114 0.000 1.129 58 F CA -1.816 56.343 58.000 0.264 0.000 0.920 58 F CB 0.949 40.070 39.000 0.201 0.000 1.160 58 F HN -0.011 nan 8.300 nan 0.000 0.440 59 D N 2.384 122.521 120.400 -0.439 0.000 2.340 59 D HA 0.204 4.844 4.640 0.000 0.000 0.220 59 D C 1.624 177.508 176.300 -0.692 0.000 1.039 59 D CA 0.757 54.494 54.000 -0.439 0.000 0.866 59 D CB 0.089 40.767 40.800 -0.204 0.000 0.913 59 D HN 0.998 nan 8.370 nan 0.000 0.523 60 G N 0.282 108.161 108.800 -1.535 0.000 2.225 60 G HA2 -0.360 3.600 3.960 0.000 0.000 0.254 60 G HA3 -0.360 3.600 3.960 0.000 0.000 0.254 60 G C 1.125 175.780 174.900 -0.408 0.000 0.988 60 G CA 0.514 45.021 45.100 -0.988 0.000 0.625 60 G HN 0.480 nan 8.290 nan 0.000 0.527 61 K N -0.596 119.606 120.400 -0.330 0.000 2.511 61 K HA 0.265 4.585 4.320 0.000 0.000 0.206 61 K C 1.039 177.636 176.600 -0.006 0.000 1.333 61 K CA 1.013 57.247 56.287 -0.088 0.000 0.957 61 K CB 1.092 33.538 32.500 -0.090 0.000 1.172 61 K HN 0.562 nan 8.250 nan 0.000 0.547 62 T N -1.835 112.713 114.554 -0.009 0.000 2.831 62 T HA 0.188 4.538 4.350 0.000 0.000 0.287 62 T C 0.683 175.422 174.700 0.065 0.000 1.070 62 T CA -0.552 61.554 62.100 0.011 0.000 1.010 62 T CB 1.648 70.506 68.868 -0.016 0.000 1.264 62 T HN 0.006 nan 8.240 nan 0.000 0.532 63 T N -2.023 112.470 114.554 -0.103 0.000 3.186 63 T HA 0.316 4.666 4.350 0.000 0.000 0.257 63 T C 0.275 175.002 174.700 0.046 0.000 1.029 63 T CA -0.597 61.358 62.100 -0.240 0.000 0.916 63 T CB -0.562 67.642 68.868 -1.108 0.000 1.041 63 T HN 0.598 nan 8.240 nan 0.000 0.562 64 K N 1.282 121.735 120.400 0.088 0.000 2.484 64 K HA 0.371 4.691 4.320 0.000 0.000 0.280 64 K C 1.355 178.051 176.600 0.160 0.000 1.013 64 K CA 1.001 57.344 56.287 0.093 0.000 1.029 64 K CB 0.143 32.672 32.500 0.048 0.000 0.902 64 K HN 0.444 nan 8.250 nan 0.000 0.481 65 G N 2.218 111.049 108.800 0.052 0.000 2.194 65 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 65 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 65 G C -0.828 173.862 174.900 -0.351 0.000 0.987 65 G CA -0.378 44.644 45.100 -0.131 0.000 0.635 65 G HN 0.609 nan 8.290 nan 0.000 0.520 66 W N 0.779 122.102 121.300 0.039 0.000 2.844 66 W HA 0.824 5.484 4.660 0.000 0.000 0.340 66 W C 0.514 177.116 176.519 0.137 0.000 1.093 66 W CA -0.856 56.529 57.345 0.066 0.000 1.212 66 W CB 1.212 30.729 29.460 0.096 0.000 1.422 66 W HN 0.448 nan 8.180 nan 0.000 0.515 67 R N 0.666 121.330 120.500 0.273 0.000 2.831 67 R HA 0.903 5.244 4.340 0.000 0.000 0.266 67 R C -0.074 176.168 176.300 -0.097 0.000 1.051 67 R CA -1.297 54.869 56.100 0.109 0.000 0.943 67 R CB 0.662 30.968 30.300 0.010 0.000 1.228 67 R HN 0.570 nan 8.270 nan 0.000 0.467 68 G N -0.096 108.580 108.800 -0.207 0.000 2.444 68 G HA2 0.455 4.416 3.960 0.000 0.000 0.268 68 G HA3 0.455 4.416 3.960 0.000 0.000 0.268 68 G C -0.207 174.591 174.900 -0.170 0.000 1.203 68 G CA -0.450 44.496 45.100 -0.255 0.000 0.835 68 G HN 0.732 nan 8.290 nan 0.000 0.543 69 A N 1.764 124.497 122.820 -0.145 0.000 2.520 69 A HA 0.387 4.707 4.320 0.000 0.000 0.245 69 A C 0.924 178.462 177.584 -0.077 0.000 1.072 69 A CA 0.164 52.095 52.037 -0.177 0.000 0.761 69 A CB -0.327 18.611 19.000 -0.104 0.000 1.004 69 A HN 1.181 nan 8.150 nan 0.000 0.499 70 H N -0.099 118.902 119.070 -0.115 0.000 2.958 70 H HA -0.129 4.427 4.556 0.000 0.000 0.274 70 H C -0.161 175.125 175.328 -0.069 0.000 1.184 70 H CA 1.793 57.791 56.048 -0.083 0.000 1.143 70 H CB -1.487 28.242 29.762 -0.055 0.000 1.297 70 H HN 0.784 nan 8.280 nan 0.000 0.356 71 K N 0.017 120.407 120.400 -0.017 0.000 2.435 71 K HA 0.191 4.511 4.320 0.000 0.000 0.251 71 K C 0.314 176.889 176.600 -0.041 0.000 0.954 71 K CA -0.825 55.449 56.287 -0.022 0.000 0.820 71 K CB 1.489 33.963 32.500 -0.044 0.000 1.292 71 K HN -0.193 nan 8.250 nan 0.000 0.436 72 D N 0.536 120.924 120.400 -0.020 0.000 2.317 72 D HA 0.036 4.676 4.640 0.000 0.000 0.211 72 D C 0.155 176.452 176.300 -0.005 0.000 0.966 72 D CA 0.725 54.716 54.000 -0.016 0.000 0.876 72 D CB 0.453 41.251 40.800 -0.003 0.000 0.927 72 D HN 0.534 nan 8.370 nan 0.000 0.519 73 A N -0.545 122.275 122.820 0.001 0.000 2.583 73 A HA 0.484 4.804 4.320 0.000 0.000 0.289 73 A C -1.232 176.380 177.584 0.047 0.000 1.151 73 A CA -0.774 51.289 52.037 0.042 0.000 0.695 73 A CB 0.612 19.644 19.000 0.053 0.000 1.290 73 A HN -0.039 nan 8.150 nan 0.000 0.419 74 F N 2.053 121.976 119.950 -0.045 0.000 2.563 74 F HA 0.399 4.927 4.527 0.000 0.000 0.363 74 F C -1.482 174.262 175.800 -0.093 0.000 1.123 74 F CA -1.149 56.802 58.000 -0.082 0.000 1.307 74 F CB 0.600 39.562 39.000 -0.065 0.000 1.115 74 F HN 0.322 nan 8.300 nan 0.000 0.592 75 P HA -0.031 nan 4.420 nan 0.000 0.266 75 P C -0.130 177.072 177.300 -0.163 0.000 1.195 75 P CA 0.061 62.942 63.100 -0.365 0.000 0.768 75 P CB 0.703 32.139 31.700 -0.440 0.000 0.838 76 D N 0.058 120.317 120.400 -0.235 0.000 2.178 76 D HA -0.089 4.551 4.640 0.000 0.000 0.201 76 D C 0.921 177.245 176.300 0.040 0.000 0.980 76 D CA 1.565 55.541 54.000 -0.040 0.000 0.842 76 D CB 0.012 40.852 40.800 0.066 0.000 0.948 76 D HN 0.638 nan 8.370 nan 0.000 0.472 77 H N -3.810 115.343 119.070 0.139 0.000 2.894 77 H HA 0.504 5.060 4.556 0.000 0.000 0.368 77 H C 0.926 176.359 175.328 0.175 0.000 1.181 77 H CA -0.291 55.839 56.048 0.136 0.000 1.146 77 H CB 1.892 31.704 29.762 0.083 0.000 1.839 77 H HN 0.059 nan 8.280 nan 0.000 0.557 78 G N -0.319 108.641 108.800 0.266 0.000 2.195 78 G HA2 -0.244 3.716 3.960 0.000 0.000 0.246 78 G HA3 -0.244 3.716 3.960 0.000 0.000 0.246 78 G C -0.723 174.153 174.900 -0.040 0.000 0.984 78 G CA 0.244 45.418 45.100 0.123 0.000 0.633 78 G HN 0.623 nan 8.290 nan 0.000 0.525 82 K N 3.357 123.854 120.400 0.162 0.000 2.588 82 K HA 0.485 4.805 4.320 0.000 0.000 0.250 82 K C -0.798 175.880 176.600 0.129 0.000 0.972 82 K CA -0.470 55.891 56.287 0.122 0.000 0.821 82 K CB 1.568 34.130 32.500 0.103 0.000 1.249 82 K HN 0.683 nan 8.250 nan 0.000 0.442 83 D N 3.041 123.500 120.400 0.098 0.000 2.723 83 D HA -0.174 4.466 4.640 0.000 0.000 0.236 83 D C 0.551 176.907 176.300 0.094 0.000 1.138 83 D CA 1.785 55.834 54.000 0.082 0.000 0.676 83 D CB -1.202 39.648 40.800 0.084 0.000 1.069 83 D HN 1.120 nan 8.370 nan 0.000 0.430 84 G N -0.122 108.745 108.800 0.111 0.000 2.153 84 G HA2 -0.337 3.624 3.960 0.000 0.000 0.252 84 G HA3 -0.337 3.624 3.960 0.000 0.000 0.252 84 G C 0.016 175.102 174.900 0.310 0.000 0.994 84 G CA 0.835 46.017 45.100 0.135 0.000 0.698 84 G HN 0.529 nan 8.290 nan 0.000 0.521 85 E N -1.055 119.335 120.200 0.316 0.000 2.227 85 E HA 0.638 4.988 4.350 0.000 0.000 0.268 85 E C -0.770 175.962 176.600 0.220 0.000 0.907 85 E CA -1.124 55.459 56.400 0.305 0.000 0.786 85 E CB 2.154 32.030 29.700 0.294 0.000 1.191 85 E HN 0.139 nan 8.360 nan 0.000 0.411 86 L N 4.175 125.425 121.223 0.046 0.000 2.295 86 L HA 0.451 4.791 4.340 0.000 0.000 0.281 86 L C -1.472 175.569 176.870 0.285 0.000 1.018 86 L CA -0.119 54.693 54.840 -0.047 0.000 0.841 86 L CB 0.384 42.083 42.059 -0.601 0.000 1.218 86 L HN 0.475 nan 8.230 nan 0.000 0.424 87 I N 5.289 126.020 120.570 0.269 0.000 2.404 87 I HA 0.381 4.551 4.170 0.000 0.000 0.293 87 I C -0.340 175.738 176.117 -0.065 0.000 0.992 87 I CA -1.112 60.259 61.300 0.119 0.000 1.149 87 I CB 1.918 39.951 38.000 0.056 0.000 1.315 87 I HN 0.172 nan 8.210 nan 0.000 0.446 88 V N 5.640 125.317 119.914 -0.395 0.000 2.488 88 V HA 0.101 4.221 4.120 0.000 0.000 0.277 88 V C 0.326 176.174 176.094 -0.410 0.000 1.046 88 V CA -0.436 61.347 62.300 -0.861 0.000 0.986 88 V CB 0.910 32.273 31.823 -0.767 0.000 0.989 88 V HN 0.769 nan 8.190 nan 0.000 0.475 89 Q N 4.001 123.588 119.800 -0.355 0.000 2.304 89 Q HA 0.209 4.549 4.340 0.000 0.000 0.260 89 Q C 0.211 176.127 176.000 -0.140 0.000 0.965 89 Q CA -0.441 55.263 55.803 -0.166 0.000 0.898 89 Q CB 0.749 29.434 28.738 -0.087 0.000 1.196 89 Q HN 0.713 nan 8.270 nan 0.000 0.402 90 K N 2.212 122.559 120.400 -0.088 0.000 2.485 90 K HA -0.013 4.307 4.320 0.000 0.000 0.277 90 K C -0.500 176.075 176.600 -0.041 0.000 0.990 90 K CA 0.082 56.335 56.287 -0.057 0.000 0.994 90 K CB 0.698 33.177 32.500 -0.036 0.000 0.906 90 K HN 0.571 nan 8.250 nan 0.000 0.488 91 S N 2.225 117.908 115.700 -0.029 0.000 2.528 91 S HA 0.017 4.487 4.470 0.000 0.000 0.277 91 S C 0.399 174.991 174.600 -0.014 0.000 1.297 91 S CA -0.603 57.585 58.200 -0.020 0.000 1.052 91 S CB 0.561 63.752 63.200 -0.014 0.000 0.917 91 S HN 0.699 nan 8.310 nan 0.000 0.492 92 D N 3.076 123.467 120.400 -0.014 0.000 2.340 92 D HA 0.208 4.848 4.640 0.000 0.000 0.217 92 D C 1.254 177.547 176.300 -0.013 0.000 1.081 92 D CA 0.585 54.578 54.000 -0.012 0.000 0.842 92 D CB -0.335 40.459 40.800 -0.011 0.000 0.934 92 D HN 0.847 nan 8.370 nan 0.000 0.511 93 G N 0.195 108.986 108.800 -0.015 0.000 2.234 93 G HA2 -0.267 3.693 3.960 0.000 0.000 0.235 93 G HA3 -0.267 3.693 3.960 0.000 0.000 0.235 93 G C 0.429 175.316 174.900 -0.022 0.000 0.997 93 G CA 0.302 45.393 45.100 -0.016 0.000 0.623 93 G HN 0.826 nan 8.290 nan 0.000 0.514 94 S N -0.292 115.392 115.700 -0.026 0.000 2.672 94 S HA 0.730 5.200 4.470 0.000 0.000 0.276 94 S C 1.275 175.839 174.600 -0.060 0.000 1.207 94 S CA 0.982 59.159 58.200 -0.039 0.000 1.002 94 S CB 1.671 64.848 63.200 -0.038 0.000 0.998 94 S HN 1.509 nan 8.310 nan 0.000 0.542 95 E N 1.060 121.204 120.200 -0.094 0.000 2.160 95 E HA -0.121 4.229 4.350 0.000 0.000 0.195 95 E C 2.086 178.505 176.600 -0.302 0.000 0.991 95 E CA 1.798 58.095 56.400 -0.171 0.000 0.810 95 E CB -1.404 28.180 29.700 -0.193 0.000 0.742 95 E HN 0.972 nan 8.360 nan 0.000 0.466 96 S N 0.000 115.572 115.700 -0.213 0.000 2.515 96 S HA -0.075 4.396 4.470 0.000 0.000 0.231 96 S C 1.998 176.598 174.600 -0.001 0.000 0.987 96 S CA 1.423 59.530 58.200 -0.155 0.000 0.936 96 S CB -0.344 62.818 63.200 -0.064 0.000 0.766 96 S HN 0.728 nan 8.310 nan 0.000 0.528 97 T N -1.288 113.262 114.554 -0.007 0.000 3.054 97 T HA 0.287 4.637 4.350 0.000 0.000 0.255 97 T C 0.156 174.872 174.700 0.026 0.000 1.035 97 T CA -0.585 61.526 62.100 0.018 0.000 0.941 97 T CB -0.262 68.602 68.868 -0.007 0.000 1.026 97 T HN 0.224 nan 8.240 nan 0.000 0.533 98 N N 1.156 119.900 118.700 0.073 0.000 2.626 98 N HA 0.344 5.084 4.740 0.000 0.000 0.249 98 N C 0.737 176.408 175.510 0.268 0.000 1.021 98 N CA -0.195 52.914 53.050 0.098 0.000 0.886 98 N CB 1.688 40.202 38.487 0.045 0.000 1.149 98 N HN 0.385 nan 8.380 nan 0.000 0.517 99 G N 0.204 109.142 108.800 0.230 0.000 2.539 99 G HA2 0.322 4.282 3.960 0.000 0.000 0.215 99 G HA3 0.322 4.282 3.960 0.000 0.000 0.215 99 G C 0.757 175.770 174.900 0.188 0.000 1.141 99 G CA 0.512 45.748 45.100 0.226 0.000 0.806 99 G HN 0.774 nan 8.290 nan 0.000 0.533 100 G N -0.086 108.849 108.800 0.224 0.000 2.712 100 G HA2 -0.087 3.873 3.960 0.000 0.000 0.683 100 G HA3 -0.087 3.873 3.960 0.000 0.000 0.683 100 G C -0.999 174.068 174.900 0.279 0.000 1.320 100 G CA -0.363 44.847 45.100 0.184 0.000 0.847 100 G HN 0.215 nan 8.290 nan 0.000 0.553 101 D N -0.145 120.363 120.400 0.179 0.000 2.400 101 D HA 0.463 5.103 4.640 0.000 0.000 0.238 101 D C 1.167 177.459 176.300 -0.013 0.000 1.157 101 D CA 1.051 55.151 54.000 0.165 0.000 0.889 101 D CB 0.813 41.677 40.800 0.106 0.000 1.199 101 D HN 0.883 nan 8.370 nan 0.000 0.436 102 I N -2.086 118.418 120.570 -0.109 0.000 2.646 102 I HA 0.634 4.804 4.170 0.000 0.000 0.299 102 I C -0.288 175.846 176.117 0.028 0.000 1.036 102 I CA -1.189 59.965 61.300 -0.243 0.000 1.074 102 I CB 2.029 39.633 38.000 -0.660 0.000 1.258 102 I HN 0.107 nan 8.210 nan 0.000 0.430 103 V N 0.803 120.757 119.914 0.067 0.000 2.914 103 V HA 0.672 4.792 4.120 0.000 0.000 0.314 103 V C 0.341 176.398 176.094 -0.061 0.000 1.084 103 V CA -0.390 61.923 62.300 0.021 0.000 0.963 103 V CB 1.447 33.128 31.823 -0.236 0.000 1.025 103 V HN 0.977 nan 8.190 nan 0.000 0.432 104 T N -0.351 114.004 114.554 -0.331 0.000 2.930 104 T HA 0.248 4.598 4.350 0.000 0.000 0.306 104 T C 0.761 175.344 174.700 -0.195 0.000 1.045 104 T CA 0.430 62.160 62.100 -0.617 0.000 1.134 104 T CB 0.719 69.296 68.868 -0.485 0.000 0.961 104 T HN 0.868 nan 8.240 nan 0.000 0.545 105 E N 1.899 121.960 120.200 -0.232 0.000 2.204 105 E HA 0.034 4.384 4.350 0.000 0.000 0.195 105 E C 1.321 177.894 176.600 -0.045 0.000 0.990 105 E CA 0.683 57.027 56.400 -0.094 0.000 0.821 105 E CB -0.122 29.514 29.700 -0.107 0.000 0.750 105 E HN 0.861 nan 8.360 nan 0.000 0.477 106 G N 0.463 109.163 108.800 -0.167 0.000 2.502 106 G HA2 0.302 4.262 3.960 0.000 0.000 0.305 106 G HA3 0.302 4.262 3.960 0.000 0.000 0.305 106 G C -0.686 173.828 174.900 -0.644 0.000 1.190 106 G CA -0.522 44.340 45.100 -0.396 0.000 0.933 106 G HN -0.045 nan 8.290 nan 0.000 0.503 107 E N -0.860 118.811 120.200 -0.881 0.000 2.227 107 E HA 0.469 4.819 4.350 0.000 0.000 0.268 107 E C -1.544 174.449 176.600 -1.011 0.000 0.907 107 E CA -0.415 55.469 56.400 -0.860 0.000 0.786 107 E CB 2.244 31.552 29.700 -0.653 0.000 1.191 107 E HN 0.465 nan 8.360 nan 0.000 0.411 108 Y N -0.074 119.984 120.300 -0.404 0.000 2.512 108 Y HA 0.174 4.724 4.550 0.000 0.000 0.348 108 Y C 0.903 176.717 175.900 -0.144 0.000 0.990 108 Y CA -0.483 57.410 58.100 -0.344 0.000 1.033 108 Y CB 2.081 40.105 38.460 -0.727 0.000 1.259 108 Y HN 0.606 nan 8.280 nan 0.000 0.461 109 S N 0.691 116.536 115.700 0.242 0.000 3.142 109 S HA 0.592 5.062 4.470 0.000 0.000 0.223 109 S C 0.453 175.329 174.600 0.460 0.000 0.939 109 S CA 0.247 58.682 58.200 0.391 0.000 0.826 109 S CB -0.086 63.254 63.200 0.233 0.000 0.823 109 S HN 0.627 nan 8.310 nan 0.000 0.612 110 A N 1.752 124.748 122.820 0.293 0.000 2.271 110 A HA 0.772 5.092 4.320 0.000 0.000 0.317 110 A C -0.642 177.027 177.584 0.142 0.000 1.245 110 A CA -0.843 51.268 52.037 0.123 0.000 0.857 110 A CB -0.040 19.000 19.000 0.065 0.000 1.175 110 A HN 0.920 nan 8.150 nan 0.000 0.512 111 F N -0.420 119.442 119.950 -0.147 0.000 2.773 111 F HA 0.728 5.255 4.527 0.000 0.000 0.314 111 F C -0.925 174.690 175.800 -0.309 0.000 1.160 111 F CA -0.930 56.935 58.000 -0.225 0.000 0.920 111 F CB 1.351 40.222 39.000 -0.215 0.000 1.323 111 F HN 0.478 nan 8.300 nan 0.000 0.457 112 E N 1.686 121.790 120.200 -0.160 0.000 2.235 112 E HA 0.419 4.769 4.350 0.000 0.000 0.252 112 E C -2.233 174.426 176.600 0.098 0.000 0.886 112 E CA -0.668 55.623 56.400 -0.181 0.000 0.767 112 E CB 1.347 30.841 29.700 -0.344 0.000 1.205 112 E HN 0.613 nan 8.360 nan 0.000 0.421 113 F N 3.457 123.505 119.950 0.162 0.000 2.436 113 F HA 0.517 5.044 4.527 0.000 0.000 0.340 113 F C -0.727 175.183 175.800 0.183 0.000 1.113 113 F CA -0.409 57.688 58.000 0.161 0.000 1.022 113 F CB 1.740 40.786 39.000 0.077 0.000 1.128 113 F HN 0.283 nan 8.300 nan 0.000 0.466 114 S N 5.243 120.627 115.700 -0.526 0.000 2.521 114 S HA 0.831 5.301 4.470 0.000 0.000 0.295 114 S C -1.805 172.405 174.600 -0.650 0.000 1.098 114 S CA -0.584 57.358 58.200 -0.429 0.000 0.999 114 S CB 1.500 64.552 63.200 -0.246 0.000 1.034 114 S HN 0.786 nan 8.310 nan 0.000 0.483 115 V N 3.807 123.540 119.914 -0.302 0.000 2.777 115 V HA 0.476 4.596 4.120 0.000 0.000 0.306 115 V C -1.791 174.426 176.094 0.205 0.000 1.112 115 V CA -0.749 61.520 62.300 -0.052 0.000 0.917 115 V CB 2.254 34.122 31.823 0.076 0.000 1.018 115 V HN 0.957 nan 8.190 nan 0.000 0.426 116 D N 5.944 126.479 120.400 0.225 0.000 2.256 116 D HA 0.601 5.242 4.640 0.000 0.000 0.250 116 D C -0.606 176.063 176.300 0.616 0.000 1.093 116 D CA 0.561 54.740 54.000 0.298 0.000 0.882 116 D CB 1.252 42.087 40.800 0.059 0.000 1.185 116 D HN 0.512 nan 8.370 nan 0.000 0.437 117 F N -0.818 119.417 119.950 0.475 0.000 2.601 117 F HA 0.611 5.138 4.527 0.000 0.000 0.309 117 F C -0.874 174.867 175.800 -0.099 0.000 1.089 117 F CA -1.228 56.890 58.000 0.197 0.000 0.940 117 F CB 1.765 40.833 39.000 0.113 0.000 1.273 117 F HN 0.027 nan 8.300 nan 0.000 0.450 118 K N 5.082 125.191 120.400 -0.486 0.000 2.578 118 K HA 0.626 4.946 4.320 0.000 0.000 0.250 118 K C -1.465 174.919 176.600 -0.359 0.000 0.955 118 K CA -0.723 55.108 56.287 -0.761 0.000 0.825 118 K CB 1.804 33.309 32.500 -1.659 0.000 1.151 118 K HN 0.917 nan 8.250 nan 0.000 0.432 119 I N 0.684 121.189 120.570 -0.108 0.000 2.607 119 I HA 0.540 4.710 4.170 0.000 0.000 0.305 119 I C 0.158 176.250 176.117 -0.042 0.000 0.995 119 I CA -0.601 60.687 61.300 -0.020 0.000 1.148 119 I CB 1.893 39.980 38.000 0.145 0.000 1.323 119 I HN 0.597 nan 8.210 nan 0.000 0.461 120 T N 0.380 114.912 114.554 -0.037 0.000 2.881 120 T HA 0.284 4.634 4.350 0.000 0.000 0.278 120 T C -0.001 174.714 174.700 0.025 0.000 0.982 120 T CA -0.673 61.413 62.100 -0.024 0.000 0.989 120 T CB 1.154 70.000 68.868 -0.036 0.000 1.058 120 T HN 0.821 nan 8.240 nan 0.000 0.529 121 E N -0.018 120.196 120.200 0.024 0.000 2.480 121 E HA 0.311 4.662 4.350 0.000 0.000 0.258 121 E C 1.299 177.930 176.600 0.052 0.000 0.984 121 E CA 0.794 57.220 56.400 0.044 0.000 0.930 121 E CB -0.529 29.187 29.700 0.028 0.000 0.936 121 E HN 1.109 nan 8.360 nan 0.000 0.466 122 G N 2.755 111.600 108.800 0.074 0.000 2.225 122 G HA2 -0.287 3.673 3.960 0.000 0.000 0.267 122 G HA3 -0.287 3.673 3.960 0.000 0.000 0.267 122 G C 0.144 175.141 174.900 0.162 0.000 1.024 122 G CA 0.200 45.361 45.100 0.101 0.000 0.784 122 G HN 0.762 nan 8.290 nan 0.000 0.507 123 A N -0.519 122.367 122.820 0.111 0.000 2.302 123 A HA 0.744 5.065 4.320 0.000 0.000 0.285 123 A C 0.260 177.853 177.584 0.015 0.000 1.105 123 A CA -0.061 52.022 52.037 0.078 0.000 0.816 123 A CB 0.889 19.907 19.000 0.031 0.000 1.067 123 A HN 0.712 nan 8.150 nan 0.000 0.489 124 N N 0.011 118.681 118.700 -0.051 0.000 2.310 124 N HA 0.620 5.360 4.740 0.000 0.000 0.292 124 N C -0.839 174.593 175.510 -0.129 0.000 1.049 124 N CA 0.057 52.956 53.050 -0.253 0.000 0.849 124 N CB 2.072 40.162 38.487 -0.662 0.000 1.532 124 N HN 0.672 nan 8.380 nan 0.000 0.479 125 S N 1.433 117.076 115.700 -0.095 0.000 3.070 125 S HA 0.948 5.419 4.470 0.000 0.000 0.320 125 S C -1.211 173.407 174.600 0.030 0.000 1.215 125 S CA 0.036 58.261 58.200 0.042 0.000 0.956 125 S CB 0.802 64.102 63.200 0.166 0.000 1.337 125 S HN 0.887 nan 8.310 nan 0.000 0.639 126 G N 0.464 109.330 108.800 0.111 0.000 2.404 126 G HA2 0.441 4.402 3.960 0.000 0.000 0.298 126 G HA3 0.441 4.402 3.960 0.000 0.000 0.298 126 G C -2.086 172.881 174.900 0.111 0.000 1.577 126 G CA -0.739 44.425 45.100 0.106 0.000 0.847 126 G HN 0.673 nan 8.290 nan 0.000 0.598 127 I N 1.373 122.017 120.570 0.123 0.000 2.330 127 I HA 0.369 4.539 4.170 0.000 0.000 0.289 127 I C 0.193 176.439 176.117 0.214 0.000 1.001 127 I CA -0.543 60.818 61.300 0.101 0.000 1.193 127 I CB 1.611 39.647 38.000 0.061 0.000 1.345 127 I HN 0.191 nan 8.210 nan 0.000 0.461 128 K N 6.288 126.775 120.400 0.145 0.000 2.208 128 K HA 0.668 4.988 4.320 0.000 0.000 0.247 128 K C -1.314 175.382 176.600 0.160 0.000 0.953 128 K CA -0.794 55.588 56.287 0.159 0.000 0.837 128 K CB 2.182 34.734 32.500 0.085 0.000 1.131 128 K HN 0.454 nan 8.250 nan 0.000 0.431 129 Y N -2.271 118.050 120.300 0.034 0.000 2.638 129 Y HA 0.471 5.022 4.550 0.000 0.000 0.339 129 Y C -0.332 175.594 175.900 0.043 0.000 1.084 129 Y CA -2.087 55.965 58.100 -0.081 0.000 1.068 129 Y CB 0.371 38.813 38.460 -0.031 0.000 1.294 129 Y HN 0.571 nan 8.280 nan 0.000 0.480 130 F N -0.868 119.166 119.950 0.140 0.000 3.090 130 F HA -0.181 4.346 4.527 0.000 0.000 0.282 130 F C -0.377 175.392 175.800 -0.051 0.000 0.923 130 F CA 0.026 58.041 58.000 0.024 0.000 0.977 130 F CB -1.931 37.074 39.000 0.009 0.000 0.954 130 F HN 0.348 nan 8.300 nan 0.000 0.695 131 V N 0.886 120.825 119.914 0.041 0.000 2.405 131 V HA 0.323 4.443 4.120 0.000 0.000 0.264 131 V C 0.807 176.920 176.094 0.031 0.000 1.048 131 V CA 0.305 62.611 62.300 0.009 0.000 0.966 131 V CB 1.075 32.895 31.823 -0.005 0.000 1.015 131 V HN 0.412 nan 8.190 nan 0.000 0.477 132 T N 1.129 115.664 114.554 -0.031 0.000 2.895 132 T HA 0.504 4.854 4.350 0.000 0.000 0.283 132 T C 0.289 174.908 174.700 -0.135 0.000 1.014 132 T CA -0.812 61.277 62.100 -0.019 0.000 1.037 132 T CB 2.006 70.873 68.868 -0.003 0.000 1.006 132 T HN 0.626 nan 8.240 nan 0.000 0.468 133 E N 0.350 120.483 120.200 -0.113 0.000 2.465 133 E HA 0.166 4.516 4.350 0.000 0.000 0.195 133 E C 1.052 177.645 176.600 -0.011 0.000 1.028 133 E CA -0.169 56.118 56.400 -0.187 0.000 0.899 133 E CB 0.215 29.705 29.700 -0.351 0.000 1.032 133 E HN 0.857 nan 8.360 nan 0.000 0.468 134 Q N 2.073 121.866 119.800 -0.011 0.000 2.780 134 Q HA 0.175 4.516 4.340 0.000 0.000 0.234 134 Q C -0.399 175.637 176.000 0.060 0.000 1.355 134 Q CA 0.212 56.035 55.803 0.034 0.000 0.919 134 Q CB -1.010 27.751 28.738 0.039 0.000 1.645 134 Q HN 0.415 nan 8.270 nan 0.000 0.568 135 E N -2.666 117.582 120.200 0.081 0.000 2.381 135 E HA 0.560 4.911 4.350 0.000 0.000 0.281 135 E C -0.606 176.042 176.600 0.079 0.000 1.151 135 E CA -0.423 56.041 56.400 0.107 0.000 0.904 135 E CB -0.256 29.535 29.700 0.151 0.000 1.234 135 E HN 0.482 nan 8.360 nan 0.000 0.427 136 K N 0.460 120.885 120.400 0.041 0.000 2.472 136 K HA 0.412 4.732 4.320 0.000 0.000 0.280 136 K C 1.317 177.822 176.600 -0.158 0.000 1.028 136 K CA 0.996 57.265 56.287 -0.030 0.000 1.045 136 K CB -0.954 31.532 32.500 -0.022 0.000 0.902 136 K HN 0.849 nan 8.250 nan 0.000 0.478 137 Q N 1.138 120.776 119.800 -0.271 0.000 2.325 137 Q HA -0.123 4.218 4.340 0.000 0.000 0.211 137 Q C 1.547 177.266 176.000 -0.469 0.000 0.988 137 Q CA 2.221 57.643 55.803 -0.634 0.000 0.887 137 Q CB -0.878 27.660 28.738 -0.333 0.000 0.915 137 Q HN 0.850 nan 8.270 nan 0.000 0.440 138 K N -0.885 119.383 120.400 -0.219 0.000 2.440 138 K HA 0.378 4.699 4.320 0.000 0.000 0.270 138 K C 1.563 178.118 176.600 -0.076 0.000 0.980 138 K CA 1.056 57.274 56.287 -0.116 0.000 0.953 138 K CB -0.175 32.284 32.500 -0.068 0.000 0.925 138 K HN 1.668 nan 8.250 nan 0.000 0.497 139 G N 1.587 110.370 108.800 -0.029 0.000 2.950 139 G HA2 -0.229 3.731 3.960 0.000 0.000 0.299 139 G HA3 -0.229 3.731 3.960 0.000 0.000 0.299 139 G C 0.228 175.166 174.900 0.063 0.000 1.310 139 G CA 0.405 45.520 45.100 0.025 0.000 0.994 139 G HN 1.330 nan 8.290 nan 0.000 0.575 140 S N -0.885 114.897 115.700 0.137 0.000 2.643 140 S HA 0.751 5.222 4.470 0.000 0.000 0.270 140 S C -0.164 174.608 174.600 0.287 0.000 1.166 140 S CA 0.294 58.610 58.200 0.193 0.000 0.815 140 S CB 1.536 64.854 63.200 0.197 0.000 1.139 140 S HN 2.021 nan 8.310 nan 0.000 0.472 141 A N 1.185 124.155 122.820 0.249 0.000 2.320 141 A HA 0.670 4.990 4.320 0.000 0.000 0.287 141 A C -0.737 176.944 177.584 0.162 0.000 1.181 141 A CA -0.188 51.917 52.037 0.113 0.000 0.831 141 A CB -0.490 18.458 19.000 -0.087 0.000 1.102 141 A HN 0.754 nan 8.150 nan 0.000 0.513 142 Y N 0.727 121.167 120.300 0.234 0.000 2.567 142 Y HA 0.897 5.448 4.550 0.000 0.000 0.333 142 Y C 0.409 176.419 175.900 0.184 0.000 1.106 142 Y CA -1.126 57.149 58.100 0.291 0.000 1.157 142 Y CB 1.086 39.870 38.460 0.539 0.000 1.277 142 Y HN 1.126 nan 8.280 nan 0.000 0.490 143 G N 0.390 109.422 108.800 0.387 0.000 2.322 143 G HA2 0.339 4.299 3.960 0.000 0.000 0.295 143 G HA3 0.339 4.299 3.960 0.000 0.000 0.295 143 G C -2.035 172.824 174.900 -0.068 0.000 1.369 143 G CA -1.335 43.784 45.100 0.031 0.000 0.821 143 G HN 0.832 nan 8.290 nan 0.000 0.536 144 L N 0.516 121.552 121.223 -0.312 0.000 2.456 144 L HA 0.499 4.840 4.340 0.000 0.000 0.272 144 L C 0.563 177.285 176.870 -0.247 0.000 1.189 144 L CA 0.114 54.776 54.840 -0.297 0.000 0.846 144 L CB 1.061 42.819 42.059 -0.501 0.000 1.111 144 L HN 0.686 nan 8.230 nan 0.000 0.475 145 E N 2.236 122.504 120.200 0.113 0.000 2.272 145 E HA 0.270 4.620 4.350 0.000 0.000 0.269 145 E C -1.632 175.291 176.600 0.538 0.000 0.877 145 E CA -0.816 55.770 56.400 0.311 0.000 0.755 145 E CB 1.720 31.577 29.700 0.262 0.000 1.192 145 E HN 0.358 nan 8.360 nan 0.000 0.422 146 F N 4.447 124.601 119.950 0.340 0.000 2.335 146 F HA 0.263 4.790 4.527 0.000 0.000 0.365 146 F C -0.023 175.862 175.800 0.141 0.000 1.122 146 F CA -0.689 57.415 58.000 0.174 0.000 1.151 146 F CB 0.735 39.644 39.000 -0.151 0.000 1.282 146 F HN 0.451 nan 8.300 nan 0.000 0.513 147 Q N 5.319 125.360 119.800 0.402 0.000 2.300 147 Q HA 0.300 4.640 4.340 0.000 0.000 0.280 147 Q C -1.619 174.528 176.000 0.245 0.000 1.033 147 Q CA 0.506 56.477 55.803 0.280 0.000 0.903 147 Q CB 0.478 29.372 28.738 0.261 0.000 1.195 147 Q HN 0.779 nan 8.270 nan 0.000 0.386 148 L N 5.614 126.889 121.223 0.086 0.000 2.319 148 L HA 0.627 4.967 4.340 0.000 0.000 0.281 148 L C -1.033 175.791 176.870 -0.078 0.000 1.005 148 L CA -0.914 53.892 54.840 -0.056 0.000 0.828 148 L CB 1.190 43.120 42.059 -0.214 0.000 1.227 148 L HN 0.615 nan 8.230 nan 0.000 0.415 149 L N 2.717 123.883 121.223 -0.095 0.000 2.518 149 L HA 0.471 4.811 4.340 0.000 0.000 0.257 149 L C -1.248 175.527 176.870 -0.158 0.000 0.980 149 L CA -0.291 54.473 54.840 -0.127 0.000 0.837 149 L CB 2.426 44.413 42.059 -0.119 0.000 1.410 149 L HN 0.383 nan 8.230 nan 0.000 0.410 150 D N 1.400 121.758 120.400 -0.071 0.000 2.441 150 D HA 0.191 4.832 4.640 0.000 0.000 0.221 150 D C 0.279 176.574 176.300 -0.008 0.000 1.156 150 D CA -0.031 53.944 54.000 -0.042 0.000 0.896 150 D CB 0.754 41.595 40.800 0.068 0.000 1.028 150 D HN 0.467 nan 8.370 nan 0.000 0.509 151 D N 2.705 123.063 120.400 -0.070 0.000 2.182 151 D HA -0.158 4.482 4.640 0.000 0.000 0.201 151 D C 1.749 178.067 176.300 0.030 0.000 0.986 151 D CA 1.130 55.122 54.000 -0.014 0.000 0.847 151 D CB 0.022 40.798 40.800 -0.041 0.000 0.942 151 D HN 0.548 nan 8.370 nan 0.000 0.467 152 A N 0.252 123.095 122.820 0.038 0.000 2.014 152 A HA -0.113 4.208 4.320 0.000 0.000 0.218 152 A C 1.996 179.609 177.584 0.048 0.000 1.163 152 A CA 1.168 53.235 52.037 0.050 0.000 0.652 152 A CB 0.078 19.117 19.000 0.066 0.000 0.808 152 A HN 0.004 nan 8.150 nan 0.000 0.449 153 K N -1.506 118.929 120.400 0.059 0.000 2.344 153 K HA 0.105 4.425 4.320 0.000 0.000 0.200 153 K C 0.336 176.963 176.600 0.046 0.000 1.132 153 K CA -0.069 56.246 56.287 0.047 0.000 0.935 153 K CB -0.346 32.184 32.500 0.050 0.000 1.089 153 K HN 0.541 nan 8.250 nan 0.000 0.496 154 H N 4.261 123.334 119.070 0.005 0.000 2.803 154 H HA 0.044 4.601 4.556 0.000 0.000 0.330 154 H C -1.705 173.629 175.328 0.010 0.000 1.057 154 H CA -1.086 54.965 56.048 0.005 0.000 1.458 154 H CB 1.428 31.186 29.762 -0.007 0.000 1.470 154 H HN -0.105 nan 8.280 nan 0.000 0.560 155 P HA -0.075 nan 4.420 nan 0.000 0.239 155 P C 0.654 178.036 177.300 0.137 0.000 1.184 155 P CA 0.735 63.834 63.100 -0.002 0.000 0.760 155 P CB 0.383 32.029 31.700 -0.090 0.000 0.884 156 D N -0.149 120.480 120.400 0.382 0.000 2.346 156 D HA 0.087 4.727 4.640 0.000 0.000 0.206 156 D C 2.039 178.431 176.300 0.153 0.000 1.001 156 D CA 0.483 54.639 54.000 0.261 0.000 0.871 156 D CB -0.238 40.726 40.800 0.273 0.000 0.943 156 D HN -0.055 nan 8.370 nan 0.000 0.518 157 A N 0.161 123.070 122.820 0.149 0.000 1.940 157 A HA -0.157 4.163 4.320 0.000 0.000 0.219 157 A C 2.088 179.720 177.584 0.079 0.000 1.176 157 A CA 1.364 53.453 52.037 0.087 0.000 0.631 157 A CB -0.287 18.758 19.000 0.074 0.000 0.814 157 A HN 0.170 nan 8.150 nan 0.000 0.446 158 K N -0.997 119.449 120.400 0.076 0.000 2.404 158 K HA 0.416 4.736 4.320 0.000 0.000 0.194 158 K C 0.401 177.038 176.600 0.062 0.000 1.023 158 K CA -0.016 56.321 56.287 0.082 0.000 1.094 158 K CB -0.528 32.000 32.500 0.046 0.000 0.841 158 K HN 0.571 nan 8.250 nan 0.000 0.523 159 L N 1.021 122.255 121.223 0.019 0.000 2.416 159 L HA 0.617 4.957 4.340 0.000 0.000 0.262 159 L C -0.296 176.557 176.870 -0.029 0.000 1.093 159 L CA -1.347 53.417 54.840 -0.127 0.000 0.801 159 L CB 0.804 42.811 42.059 -0.086 0.000 1.191 159 L HN 0.381 nan 8.230 nan 0.000 0.459 160 Y N -2.463 117.766 120.300 -0.118 0.000 2.598 160 Y HA 0.211 4.761 4.550 0.000 0.000 0.333 160 Y C 0.170 175.957 175.900 -0.188 0.000 1.196 160 Y CA -1.083 56.914 58.100 -0.171 0.000 1.145 160 Y CB 0.331 38.707 38.460 -0.140 0.000 1.349 160 Y HN 0.390 nan 8.280 nan 0.000 0.469 161 T N 0.201 114.711 114.554 -0.074 0.000 2.770 161 T HA -0.022 4.328 4.350 0.000 0.000 0.263 161 T C 0.836 175.453 174.700 -0.139 0.000 1.039 161 T CA 2.314 64.322 62.100 -0.153 0.000 1.142 161 T CB -0.181 68.560 68.868 -0.211 0.000 0.868 161 T HN 0.907 nan 8.240 nan 0.000 0.435 162 T N -0.341 114.077 114.554 -0.226 0.000 3.098 162 T HA 0.312 4.662 4.350 0.000 0.000 0.256 162 T C -0.346 173.995 174.700 -0.598 0.000 0.921 162 T CA -0.329 61.468 62.100 -0.506 0.000 0.916 162 T CB 0.282 68.490 68.868 -1.100 0.000 1.246 162 T HN 0.140 nan 8.240 nan 0.000 0.511 163 F N 3.006 122.872 119.950 -0.140 0.000 2.361 163 F HA 0.493 5.020 4.527 0.000 0.000 0.364 163 F C -2.700 172.694 175.800 -0.676 0.000 1.120 163 F CA -3.369 54.433 58.000 -0.331 0.000 1.102 163 F CB 0.309 39.180 39.000 -0.216 0.000 1.183 163 F HN -0.190 nan 8.300 nan 0.000 0.476 164 P HA 0.096 nan 4.420 nan 0.000 0.262 164 P C 0.903 177.973 177.300 -0.383 0.000 1.182 164 P CA 1.039 63.530 63.100 -1.015 0.000 0.761 164 P CB 0.603 31.953 31.700 -0.583 0.000 0.795 165 G N 2.682 111.359 108.800 -0.205 0.000 2.184 165 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 165 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 165 G C 1.099 175.962 174.900 -0.062 0.000 0.975 165 G CA 0.604 45.662 45.100 -0.069 0.000 0.642 165 G HN 0.602 nan 8.290 nan 0.000 0.536 166 S N -0.715 114.940 115.700 -0.074 0.000 2.555 166 S HA 0.109 4.580 4.470 0.000 0.000 0.230 166 S C 1.641 176.158 174.600 -0.138 0.000 0.978 166 S CA 1.079 59.228 58.200 -0.084 0.000 0.934 166 S CB -0.021 63.155 63.200 -0.039 0.000 0.766 166 S HN 0.622 nan 8.310 nan 0.000 0.533 167 R N 1.722 122.151 120.500 -0.118 0.000 2.509 167 R HA 0.171 4.511 4.340 0.000 0.000 0.300 167 R C 0.221 176.543 176.300 0.038 0.000 0.985 167 R CA 0.302 56.329 56.100 -0.120 0.000 1.092 167 R CB 0.506 30.707 30.300 -0.166 0.000 1.237 167 R HN 0.599 nan 8.270 nan 0.000 0.546 168 T N -1.269 113.292 114.554 0.012 0.000 2.902 168 T HA 0.247 4.597 4.350 0.000 0.000 0.280 168 T C 0.313 175.014 174.700 0.001 0.000 0.992 168 T CA -0.892 61.209 62.100 0.003 0.000 1.015 168 T CB 1.192 70.051 68.868 -0.016 0.000 1.044 168 T HN -0.029 nan 8.240 nan 0.000 0.520 169 L N 1.942 123.147 121.223 -0.031 0.000 2.615 169 L HA 0.328 4.668 4.340 0.000 0.000 0.284 169 L C 1.502 178.358 176.870 -0.023 0.000 1.237 169 L CA 2.174 57.003 54.840 -0.019 0.000 0.905 169 L CB -0.760 41.236 42.059 -0.105 0.000 1.149 169 L HN 1.229 nan 8.230 nan 0.000 0.499 170 G N 2.399 111.151 108.800 -0.081 0.000 2.267 170 G HA2 -0.312 3.648 3.960 0.000 0.000 0.257 170 G HA3 -0.312 3.648 3.960 0.000 0.000 0.257 170 G C 0.628 175.321 174.900 -0.345 0.000 0.998 170 G CA 0.417 45.193 45.100 -0.541 0.000 0.620 170 G HN 0.906 nan 8.290 nan 0.000 0.529 171 S N -0.094 115.546 115.700 -0.099 0.000 2.589 171 S HA 0.460 4.930 4.470 0.000 0.000 0.265 171 S C 0.243 174.904 174.600 0.102 0.000 1.342 171 S CA -0.058 58.127 58.200 -0.026 0.000 1.005 171 S CB 1.454 64.643 63.200 -0.019 0.000 0.909 171 S HN 0.910 nan 8.310 nan 0.000 0.555 172 L N 3.213 124.459 121.223 0.038 0.000 2.312 172 L HA 0.302 4.642 4.340 0.000 0.000 0.287 172 L C -0.593 176.360 176.870 0.139 0.000 1.091 172 L CA -0.395 54.518 54.840 0.122 0.000 0.846 172 L CB -0.652 41.317 42.059 -0.151 0.000 1.219 172 L HN 0.609 nan 8.230 nan 0.000 0.439 173 Y N 5.312 125.706 120.300 0.157 0.000 2.863 173 Y HA -0.116 4.434 4.550 0.000 0.000 0.359 173 Y C 1.280 177.292 175.900 0.186 0.000 1.312 173 Y CA 1.608 59.806 58.100 0.164 0.000 1.650 173 Y CB -0.097 38.489 38.460 0.209 0.000 1.201 173 Y HN 0.932 nan 8.280 nan 0.000 0.531 174 D N 2.354 122.506 120.400 -0.412 0.000 3.028 174 D HA -0.279 4.361 4.640 0.000 0.000 0.207 174 D C 0.236 176.537 176.300 0.001 0.000 1.100 174 D CA 1.817 55.636 54.000 -0.302 0.000 0.995 174 D CB -1.160 39.397 40.800 -0.406 0.000 1.108 174 D HN 0.646 nan 8.370 nan 0.000 0.421 175 L N -1.532 119.690 121.223 -0.003 0.000 2.588 175 L HA 0.325 4.665 4.340 0.000 0.000 0.194 175 L C 0.902 177.588 176.870 -0.307 0.000 1.070 175 L CA -0.065 54.723 54.840 -0.086 0.000 0.852 175 L CB 0.331 42.292 42.059 -0.164 0.000 1.199 175 L HN -0.120 nan 8.230 nan 0.000 0.486 176 K N 1.073 121.331 120.400 -0.237 0.000 2.553 176 K HA 0.239 4.559 4.320 0.000 0.000 0.250 176 K C -1.056 175.443 176.600 -0.169 0.000 0.953 176 K CA -0.587 55.538 56.287 -0.269 0.000 0.800 176 K CB 2.215 34.536 32.500 -0.298 0.000 1.243 176 K HN -0.221 nan 8.250 nan 0.000 0.435 177 K N 2.356 122.668 120.400 -0.147 0.000 2.350 177 K HA 0.110 4.431 4.320 0.000 0.000 0.279 177 K C -0.216 176.322 176.600 -0.103 0.000 1.027 177 K CA -0.122 56.100 56.287 -0.108 0.000 0.969 177 K CB 0.653 33.092 32.500 -0.102 0.000 0.954 177 K HN 0.702 nan 8.250 nan 0.000 0.474 178 S N 3.212 118.859 115.700 -0.089 0.000 2.592 178 S HA 0.262 4.732 4.470 0.000 0.000 0.271 178 S C -0.374 174.184 174.600 -0.070 0.000 1.326 178 S CA -0.663 57.486 58.200 -0.086 0.000 1.024 178 S CB 1.432 64.582 63.200 -0.084 0.000 0.921 178 S HN 0.586 nan 8.310 nan 0.000 0.527 179 E N 0.469 120.629 120.200 -0.066 0.000 2.393 179 E HA 0.405 4.755 4.350 0.000 0.000 0.265 179 E C -0.448 176.119 176.600 -0.055 0.000 0.941 179 E CA -0.941 55.424 56.400 -0.058 0.000 0.801 179 E CB 0.650 30.319 29.700 -0.053 0.000 1.313 179 E HN 0.731 nan 8.360 nan 0.000 0.435 180 N N 0.557 119.217 118.700 -0.066 0.000 2.740 180 N HA -0.158 4.582 4.740 0.000 0.000 0.248 180 N C -0.535 174.892 175.510 -0.139 0.000 1.062 180 N CA 0.528 53.534 53.050 -0.073 0.000 0.704 180 N CB -1.027 37.479 38.487 0.033 0.000 0.968 180 N HN 0.354 nan 8.380 nan 0.000 0.547 181 I N 1.433 121.888 120.570 -0.192 0.000 2.337 181 I HA 0.051 4.221 4.170 0.000 0.000 0.291 181 I C 0.612 176.596 176.117 -0.221 0.000 1.046 181 I CA -0.062 61.187 61.300 -0.085 0.000 1.324 181 I CB 0.090 38.088 38.000 -0.003 0.000 1.409 181 I HN 0.053 nan 8.210 nan 0.000 0.494 182 H N 6.411 125.594 119.070 0.188 0.000 2.572 182 H HA 0.239 4.795 4.556 0.000 0.000 0.248 182 H C -0.411 175.066 175.328 0.248 0.000 1.397 182 H CA -0.466 55.691 56.048 0.181 0.000 1.319 182 H CB 0.377 30.219 29.762 0.133 0.000 1.452 182 H HN 0.376 nan 8.280 nan 0.000 0.535 183 F N 2.181 122.223 119.950 0.154 0.000 2.438 183 F HA 0.171 4.699 4.527 0.000 0.000 0.356 183 F C 0.776 176.634 175.800 0.098 0.000 1.099 183 F CA -0.714 57.369 58.000 0.139 0.000 1.185 183 F CB 0.744 39.821 39.000 0.128 0.000 1.115 183 F HN 0.395 nan 8.300 nan 0.000 0.526 184 N N 3.705 122.153 118.700 -0.419 0.000 2.520 184 N HA 0.135 4.876 4.740 0.000 0.000 0.185 184 N C 0.661 175.799 175.510 -0.621 0.000 1.068 184 N CA 0.974 53.776 53.050 -0.414 0.000 0.911 184 N CB -0.203 38.119 38.487 -0.274 0.000 0.961 184 N HN 0.873 nan 8.380 nan 0.000 0.446 185 G N -0.755 107.238 108.800 -1.345 0.000 2.515 185 G HA2 -0.164 3.796 3.960 0.000 0.000 0.686 185 G HA3 -0.164 3.796 3.960 0.000 0.000 0.686 185 G C -0.800 173.746 174.900 -0.591 0.000 1.274 185 G CA -0.766 43.839 45.100 -0.826 0.000 0.874 185 G HN 0.002 nan 8.290 nan 0.000 0.631 186 V N 1.581 121.446 119.914 -0.082 0.000 2.673 186 V HA 0.410 4.530 4.120 0.000 0.000 0.303 186 V C 1.997 178.025 176.094 -0.111 0.000 1.046 186 V CA 2.350 64.666 62.300 0.027 0.000 1.126 186 V CB 0.785 32.663 31.823 0.092 0.000 0.934 186 V HN 2.835 nan 8.190 nan 0.000 0.487 187 G N 3.554 112.261 108.800 -0.156 0.000 2.179 187 G HA2 -0.175 3.785 3.960 0.000 0.000 0.260 187 G HA3 -0.175 3.785 3.960 0.000 0.000 0.260 187 G C 0.060 174.770 174.900 -0.317 0.000 0.977 187 G CA 0.182 45.151 45.100 -0.219 0.000 0.641 187 G HN 0.629 nan 8.290 nan 0.000 0.533 188 E N -0.960 119.020 120.200 -0.365 0.000 2.221 188 E HA 0.526 4.876 4.350 0.000 0.000 0.268 188 E C -0.401 175.900 176.600 -0.498 0.000 0.933 188 E CA -1.015 55.164 56.400 -0.368 0.000 0.809 188 E CB 0.879 30.407 29.700 -0.287 0.000 1.190 188 E HN 0.300 nan 8.360 nan 0.000 0.406 189 W N 1.602 122.776 121.300 -0.210 0.000 2.238 189 W HA 0.230 4.890 4.660 0.000 0.000 0.321 189 W C 0.759 177.084 176.519 -0.324 0.000 1.293 189 W CA -0.088 57.106 57.345 -0.251 0.000 1.204 189 W CB 0.617 29.980 29.460 -0.162 0.000 1.167 189 W HN 0.175 nan 8.180 nan 0.000 0.553 190 N N 1.160 119.712 118.700 -0.246 0.000 2.455 190 N HA 0.443 5.184 4.740 0.000 0.000 0.278 190 N C -1.417 173.959 175.510 -0.223 0.000 1.291 190 N CA -0.838 52.013 53.050 -0.332 0.000 0.780 190 N CB 2.209 40.330 38.487 -0.610 0.000 1.520 190 N HN 0.108 nan 8.380 nan 0.000 0.486 191 T N 0.697 115.275 114.554 0.039 0.000 2.792 191 T HA 0.586 4.936 4.350 0.000 0.000 0.280 191 T C -0.486 174.415 174.700 0.336 0.000 0.990 191 T CA -0.539 61.661 62.100 0.166 0.000 0.960 191 T CB 1.402 70.324 68.868 0.089 0.000 0.939 191 T HN 0.589 nan 8.240 nan 0.000 0.439 192 A N 3.115 126.145 122.820 0.350 0.000 2.304 192 A HA 0.813 5.133 4.320 0.000 0.000 0.323 192 A C -0.547 177.072 177.584 0.058 0.000 1.195 192 A CA -0.610 51.510 52.037 0.139 0.000 0.826 192 A CB 0.802 19.540 19.000 -0.438 0.000 1.184 192 A HN 0.680 nan 8.150 nan 0.000 0.496 193 V N 2.664 122.719 119.914 0.235 0.000 2.656 193 V HA 0.510 4.630 4.120 0.000 0.000 0.307 193 V C -0.495 175.814 176.094 0.359 0.000 1.051 193 V CA -0.571 61.871 62.300 0.236 0.000 0.893 193 V CB 1.833 33.764 31.823 0.180 0.000 0.999 193 V HN 0.656 nan 8.190 nan 0.000 0.426 194 V N 4.610 124.681 119.914 0.262 0.000 2.448 194 V HA 0.512 4.632 4.120 0.000 0.000 0.295 194 V C -0.253 175.817 176.094 -0.040 0.000 1.025 194 V CA -0.825 61.558 62.300 0.139 0.000 0.859 194 V CB 1.770 33.527 31.823 -0.110 0.000 0.988 194 V HN 0.846 nan 8.190 nan 0.000 0.431 195 K N 4.049 124.374 120.400 -0.124 0.000 2.413 195 K HA 0.699 5.019 4.320 0.000 0.000 0.257 195 K C -1.423 174.807 176.600 -0.617 0.000 0.946 195 K CA -0.668 55.348 56.287 -0.451 0.000 0.823 195 K CB 2.495 34.779 32.500 -0.360 0.000 1.109 195 K HN 0.411 nan 8.250 nan 0.000 0.427 196 V N 4.831 124.180 119.914 -0.942 0.000 2.349 196 V HA 0.328 4.449 4.120 0.000 0.000 0.284 196 V C -0.486 175.306 176.094 -0.505 0.000 1.014 196 V CA -0.839 61.088 62.300 -0.621 0.000 0.826 196 V CB -0.023 31.458 31.823 -0.571 0.000 1.009 196 V HN 0.572 nan 8.190 nan 0.000 0.431 197 F N 5.550 125.434 119.950 -0.110 0.000 2.403 197 F HA 0.331 4.858 4.527 0.000 0.000 0.320 197 F C -0.873 174.915 175.800 -0.020 0.000 1.176 197 F CA -1.729 56.244 58.000 -0.045 0.000 1.206 197 F CB 0.287 39.296 39.000 0.016 0.000 1.235 197 F HN 0.313 nan 8.300 nan 0.000 0.565 198 P HA -0.210 nan 4.420 nan 0.000 0.216 198 P C 1.208 178.563 177.300 0.093 0.000 1.150 198 P CA 1.548 64.713 63.100 0.108 0.000 0.837 198 P CB -0.070 31.683 31.700 0.088 0.000 0.786 199 N N -0.727 118.045 118.700 0.119 0.000 2.417 199 N HA -0.212 4.528 4.740 0.000 0.000 0.187 199 N C 0.177 175.730 175.510 0.070 0.000 1.027 199 N CA 0.552 53.647 53.050 0.075 0.000 0.891 199 N CB -0.316 38.203 38.487 0.053 0.000 0.956 199 N HN -0.080 nan 8.380 nan 0.000 0.442 200 N N -0.579 118.171 118.700 0.083 0.000 2.878 200 N HA -0.235 4.506 4.740 0.000 0.000 0.247 200 N C -0.695 174.804 175.510 -0.017 0.000 1.021 200 N CA 0.824 53.874 53.050 -0.000 0.000 0.873 200 N CB -1.951 36.496 38.487 -0.068 0.000 1.128 200 N HN 0.614 nan 8.380 nan 0.000 0.571 201 H N 0.367 119.437 119.070 0.000 0.000 2.646 201 H HA 0.518 5.074 4.556 0.000 0.000 0.325 201 H C -0.374 174.964 175.328 0.018 0.000 1.075 201 H CA 0.020 56.061 56.048 -0.013 0.000 1.421 201 H CB 0.726 30.491 29.762 0.005 0.000 1.461 201 H HN -0.079 nan 8.280 nan 0.000 0.525 202 V N 5.450 124.961 119.914 -0.672 0.000 2.628 202 V HA 0.352 4.472 4.120 0.000 0.000 0.306 202 V C -0.360 175.451 176.094 -0.471 0.000 1.045 202 V CA -0.817 61.136 62.300 -0.579 0.000 0.905 202 V CB 1.848 33.109 31.823 -0.937 0.000 0.997 202 V HN 0.871 nan 8.190 nan 0.000 0.436 203 E N 1.766 121.937 120.200 -0.049 0.000 2.292 203 E HA 0.504 4.854 4.350 0.000 0.000 0.272 203 E C -1.393 175.476 176.600 0.448 0.000 0.881 203 E CA -0.747 55.756 56.400 0.171 0.000 0.754 203 E CB 2.483 32.447 29.700 0.440 0.000 1.201 203 E HN 0.765 nan 8.360 nan 0.000 0.425 204 H N 1.430 120.620 119.070 0.200 0.000 2.466 204 H HA 0.330 4.887 4.556 0.000 0.000 0.338 204 H C -1.096 174.387 175.328 0.260 0.000 1.091 204 H CA -0.883 55.365 56.048 0.334 0.000 1.207 204 H CB 1.314 31.102 29.762 0.043 0.000 1.466 204 H HN 0.351 nan 8.280 nan 0.000 0.493 205 W N 3.230 124.828 121.300 0.496 0.000 2.819 205 W HA 0.394 5.054 4.660 0.000 0.000 0.337 205 W C -1.167 175.650 176.519 0.497 0.000 1.077 205 W CA -0.716 56.863 57.345 0.390 0.000 1.226 205 W CB 1.436 31.069 29.460 0.288 0.000 1.419 205 W HN 0.273 nan 8.180 nan 0.000 0.502 206 L N 4.628 126.221 121.223 0.616 0.000 2.404 206 L HA 0.489 4.829 4.340 0.000 0.000 0.272 206 L C -0.148 176.993 176.870 0.451 0.000 0.980 206 L CA -0.497 54.693 54.840 0.583 0.000 0.836 206 L CB 0.918 43.318 42.059 0.568 0.000 1.238 206 L HN 0.576 nan 8.230 nan 0.000 0.408 207 N N 4.303 123.226 118.700 0.372 0.000 2.738 207 N HA -0.200 4.540 4.740 0.000 0.000 0.249 207 N C 0.963 176.630 175.510 0.261 0.000 1.047 207 N CA 1.340 54.546 53.050 0.259 0.000 0.707 207 N CB -1.198 37.424 38.487 0.225 0.000 0.937 207 N HN 1.293 nan 8.380 nan 0.000 0.545 208 G N -2.919 106.077 108.800 0.326 0.000 2.184 208 G HA2 -0.326 3.634 3.960 0.000 0.000 0.264 208 G HA3 -0.326 3.634 3.960 0.000 0.000 0.264 208 G C 0.024 175.260 174.900 0.560 0.000 0.975 208 G CA 0.476 45.789 45.100 0.355 0.000 0.642 208 G HN 0.540 nan 8.290 nan 0.000 0.536 209 V N 0.725 120.944 119.914 0.509 0.000 2.513 209 V HA 0.522 4.642 4.120 0.000 0.000 0.299 209 V C 0.605 176.745 176.094 0.077 0.000 1.035 209 V CA -0.847 61.647 62.300 0.324 0.000 0.889 209 V CB 1.838 33.827 31.823 0.278 0.000 0.988 209 V HN 0.384 nan 8.190 nan 0.000 0.440 210 K N 2.871 122.909 120.400 -0.603 0.000 2.349 210 K HA 0.280 4.600 4.320 0.000 0.000 0.288 210 K C 0.638 176.996 176.600 -0.403 0.000 1.058 210 K CA -0.125 55.477 56.287 -1.141 0.000 0.953 210 K CB 1.086 32.706 32.500 -1.467 0.000 0.997 210 K HN 0.649 nan 8.250 nan 0.000 0.477 211 V N 2.606 122.379 119.914 -0.236 0.000 3.621 211 V HA 0.346 4.466 4.120 0.000 0.000 0.263 211 V C 0.092 176.124 176.094 -0.103 0.000 1.272 211 V CA -0.079 62.165 62.300 -0.093 0.000 1.080 211 V CB -0.306 31.518 31.823 0.001 0.000 0.816 211 V HN 0.662 nan 8.190 nan 0.000 0.451 212 L N -0.113 121.037 121.223 -0.120 0.000 2.653 212 L HA 0.721 5.061 4.340 0.000 0.000 0.257 212 L C -1.704 175.112 176.870 -0.089 0.000 0.969 212 L CA -0.276 54.496 54.840 -0.113 0.000 0.869 212 L CB 2.415 44.367 42.059 -0.177 0.000 1.439 212 L HN 0.256 nan 8.230 nan 0.000 0.414 213 E N 1.826 122.001 120.200 -0.041 0.000 2.335 213 E HA 0.551 4.902 4.350 0.000 0.000 0.280 213 E C -2.175 174.455 176.600 0.051 0.000 0.918 213 E CA -0.489 55.879 56.400 -0.054 0.000 0.765 213 E CB 2.107 31.801 29.700 -0.010 0.000 1.218 213 E HN 0.511 nan 8.360 nan 0.000 0.425 214 Y N 0.277 120.458 120.300 -0.199 0.000 2.677 214 Y HA 0.466 5.016 4.550 0.000 0.000 0.334 214 Y C -1.617 174.217 175.900 -0.109 0.000 1.196 214 Y CA -1.130 56.917 58.100 -0.088 0.000 1.059 214 Y CB 1.137 39.599 38.460 0.003 0.000 1.315 214 Y HN 0.355 nan 8.280 nan 0.000 0.455 215 E N 2.585 122.830 120.200 0.075 0.000 2.092 215 E HA 0.311 4.661 4.350 0.000 0.000 0.271 215 E C -0.870 175.686 176.600 -0.072 0.000 0.919 215 E CA -0.965 55.413 56.400 -0.037 0.000 0.760 215 E CB 0.975 30.705 29.700 0.051 0.000 1.106 215 E HN 0.707 nan 8.360 nan 0.000 0.408 216 R N 2.625 122.940 120.500 -0.309 0.000 2.489 216 R HA 0.134 4.474 4.340 0.000 0.000 0.287 216 R C 0.786 176.747 176.300 -0.565 0.000 1.053 216 R CA 1.451 57.172 56.100 -0.633 0.000 1.036 216 R CB 0.246 30.250 30.300 -0.493 0.000 0.966 216 R HN 0.869 nan 8.270 nan 0.000 0.432 217 G N 2.542 110.843 108.800 -0.832 0.000 2.162 217 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 217 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 217 G C 0.088 175.006 174.900 0.029 0.000 0.976 217 G CA 0.495 45.476 45.100 -0.199 0.000 0.655 217 G HN 0.809 nan 8.290 nan 0.000 0.533 218 S N -0.714 115.029 115.700 0.071 0.000 2.617 218 S HA 0.525 4.995 4.470 0.000 0.000 0.259 218 S C 1.416 176.124 174.600 0.179 0.000 1.301 218 S CA 0.823 59.095 58.200 0.121 0.000 0.984 218 S CB 1.778 65.052 63.200 0.123 0.000 0.954 218 S HN 0.998 nan 8.310 nan 0.000 0.572 219 K N 0.317 120.789 120.400 0.119 0.000 2.057 219 K HA -0.138 4.182 4.320 0.000 0.000 0.207 219 K C 2.121 178.783 176.600 0.105 0.000 1.049 219 K CA 2.007 58.355 56.287 0.101 0.000 0.931 219 K CB -1.272 31.268 32.500 0.067 0.000 0.714 219 K HN 0.839 nan 8.250 nan 0.000 0.440 220 E N -1.275 118.989 120.200 0.107 0.000 2.072 220 E HA -0.144 4.206 4.350 0.000 0.000 0.191 220 E C 1.935 178.585 176.600 0.083 0.000 0.985 220 E CA 1.567 58.012 56.400 0.076 0.000 0.801 220 E CB -0.364 29.377 29.700 0.069 0.000 0.750 220 E HN 0.575 nan 8.360 nan 0.000 0.452 221 F N 1.395 121.352 119.950 0.012 0.000 2.134 221 F HA -0.123 4.404 4.527 0.000 0.000 0.299 221 F C 2.222 178.036 175.800 0.023 0.000 1.097 221 F CA 1.507 59.512 58.000 0.008 0.000 1.264 221 F CB 0.010 39.058 39.000 0.080 0.000 1.001 221 F HN -0.124 nan 8.300 nan 0.000 0.479 222 R N 0.183 120.761 120.500 0.130 0.000 2.152 222 R HA -0.141 4.200 4.340 0.000 0.000 0.232 222 R C 1.726 178.012 176.300 -0.024 0.000 1.117 222 R CA 1.418 57.544 56.100 0.043 0.000 0.981 222 R CB -0.436 29.947 30.300 0.138 0.000 0.870 222 R HN 0.359 nan 8.270 nan 0.000 0.451 223 D N 0.548 120.944 120.400 -0.006 0.000 2.149 223 D HA -0.084 4.557 4.640 0.000 0.000 0.201 223 D C 1.970 178.289 176.300 0.031 0.000 0.972 223 D CA 0.855 54.868 54.000 0.021 0.000 0.835 223 D CB -0.013 40.809 40.800 0.037 0.000 0.966 223 D HN 0.185 nan 8.370 nan 0.000 0.476 224 L N 0.479 121.637 121.223 -0.109 0.000 2.046 224 L HA -0.138 4.202 4.340 0.000 0.000 0.208 224 L C 2.562 179.399 176.870 -0.055 0.000 1.077 224 L CA 0.670 55.406 54.840 -0.175 0.000 0.747 224 L CB -0.559 41.222 42.059 -0.463 0.000 0.896 224 L HN -0.068 nan 8.230 nan 0.000 0.432 225 V N -0.249 119.531 119.914 -0.223 0.000 2.332 225 V HA -0.304 3.816 4.120 0.000 0.000 0.248 225 V C 2.722 178.779 176.094 -0.062 0.000 1.055 225 V CA 1.857 64.066 62.300 -0.151 0.000 1.038 225 V CB -0.597 31.135 31.823 -0.151 0.000 0.651 225 V HN 0.299 nan 8.190 nan 0.000 0.450 226 K N -0.023 120.362 120.400 -0.025 0.000 2.283 226 K HA -0.030 4.290 4.320 0.000 0.000 0.202 226 K C 1.934 178.516 176.600 -0.031 0.000 1.048 226 K CA 0.831 57.108 56.287 -0.017 0.000 0.948 226 K CB -0.694 31.808 32.500 0.004 0.000 0.742 226 K HN 0.748 nan 8.250 nan 0.000 0.458 227 G N 0.460 109.275 108.800 0.024 0.000 3.141 227 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 227 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 227 G C 0.452 175.256 174.900 -0.160 0.000 1.170 227 G CA 0.438 45.475 45.100 -0.106 0.000 0.769 227 G HN 0.507 nan 8.290 nan 0.000 0.546 228 S N -0.730 114.911 115.700 -0.099 0.000 2.759 228 S HA 0.388 4.858 4.470 0.000 0.000 0.310 228 S C 1.271 175.662 174.600 -0.350 0.000 1.123 228 S CA -0.372 57.704 58.200 -0.206 0.000 0.959 228 S CB 1.682 64.790 63.200 -0.154 0.000 1.172 228 S HN 0.195 nan 8.310 nan 0.000 0.539 229 K N -0.532 119.526 120.400 -0.570 0.000 2.362 229 K HA -0.079 4.241 4.320 0.000 0.000 0.200 229 K C 0.509 176.623 176.600 -0.810 0.000 1.046 229 K CA 1.168 57.083 56.287 -0.620 0.000 0.952 229 K CB -0.618 31.493 32.500 -0.648 0.000 0.753 229 K HN 0.663 nan 8.250 nan 0.000 0.466 230 Y N 1.017 120.881 120.300 -0.728 0.000 2.529 230 Y HA 0.221 4.771 4.550 0.000 0.000 0.290 230 Y C 2.327 177.932 175.900 -0.491 0.000 1.177 230 Y CA 0.015 57.435 58.100 -1.134 0.000 1.305 230 Y CB -0.228 37.123 38.460 -1.849 0.000 1.047 230 Y HN 0.191 nan 8.280 nan 0.000 0.522 231 A N -0.527 122.179 122.820 -0.189 0.000 2.119 231 A HA -0.117 4.204 4.320 0.000 0.000 0.217 231 A C 1.063 178.652 177.584 0.008 0.000 1.153 231 A CA 0.388 52.388 52.037 -0.062 0.000 0.692 231 A CB -0.414 18.541 19.000 -0.074 0.000 0.799 231 A HN 0.328 nan 8.150 nan 0.000 0.458 232 D N 0.297 120.725 120.400 0.047 0.000 2.455 232 D HA 0.040 4.680 4.640 0.000 0.000 0.241 232 D C -1.401 174.965 176.300 0.111 0.000 1.138 232 D CA -1.303 52.752 54.000 0.091 0.000 0.877 232 D CB 1.127 42.009 40.800 0.136 0.000 1.187 232 D HN 0.068 nan 8.370 nan 0.000 0.451 233 P HA -0.186 nan 4.420 nan 0.000 0.220 233 P C 1.327 178.647 177.300 0.034 0.000 1.144 233 P CA 0.985 64.116 63.100 0.052 0.000 0.800 233 P CB -0.037 31.681 31.700 0.031 0.000 0.772 234 S N -1.784 113.892 115.700 -0.040 0.000 2.442 234 S HA -0.169 4.301 4.470 0.000 0.000 0.236 234 S C 1.689 176.145 174.600 -0.240 0.000 1.007 234 S CA 0.785 58.894 58.200 -0.151 0.000 0.965 234 S CB -1.400 61.629 63.200 -0.286 0.000 0.773 234 S HN 0.146 nan 8.310 nan 0.000 0.504 235 Y N 1.346 121.568 120.300 -0.131 0.000 2.462 235 Y HA 0.408 4.958 4.550 0.000 0.000 0.261 235 Y C 1.699 177.618 175.900 0.032 0.000 1.146 235 Y CA -0.212 57.684 58.100 -0.341 0.000 1.283 235 Y CB 0.073 38.302 38.460 -0.384 0.000 1.090 235 Y HN 0.340 nan 8.280 nan 0.000 0.526 236 N N -0.017 118.818 118.700 0.225 0.000 2.197 236 N HA 0.263 5.003 4.740 0.000 0.000 0.228 236 N C -0.149 175.470 175.510 0.182 0.000 1.212 236 N CA 0.096 53.285 53.050 0.231 0.000 0.883 236 N CB 0.827 39.425 38.487 0.185 0.000 1.107 236 N HN 0.010 nan 8.380 nan 0.000 0.519 237 A N -0.039 122.887 122.820 0.176 0.000 2.320 237 A HA 0.591 4.911 4.320 0.000 0.000 0.287 237 A C 1.287 178.968 177.584 0.163 0.000 1.181 237 A CA 0.462 52.583 52.037 0.139 0.000 0.831 237 A CB 0.214 19.280 19.000 0.110 0.000 1.102 237 A HN 0.321 nan 8.150 nan 0.000 0.513 238 G N 1.103 109.978 108.800 0.124 0.000 2.194 238 G HA2 0.341 4.301 3.960 0.000 0.000 0.236 238 G HA3 0.341 4.301 3.960 0.000 0.000 0.236 238 G C 1.102 176.070 174.900 0.113 0.000 0.987 238 G CA 0.390 45.558 45.100 0.113 0.000 0.635 238 G HN 2.921 nan 8.290 nan 0.000 0.520 239 G N -1.280 107.600 108.800 0.133 0.000 2.350 239 G HA2 0.623 4.583 3.960 0.000 0.000 0.305 239 G HA3 0.623 4.583 3.960 0.000 0.000 0.305 239 G C -0.158 174.838 174.900 0.161 0.000 1.479 239 G CA 0.795 45.968 45.100 0.122 0.000 0.949 239 G HN 1.959 nan 8.290 nan 0.000 0.651 240 A N 0.256 123.161 122.820 0.142 0.000 2.511 240 A HA 0.530 4.850 4.320 0.000 0.000 0.242 240 A C 0.227 177.946 177.584 0.225 0.000 1.069 240 A CA -0.026 52.121 52.037 0.183 0.000 0.763 240 A CB 0.058 19.152 19.000 0.157 0.000 1.001 240 A HN 1.837 nan 8.150 nan 0.000 0.498 241 F N 2.651 122.690 119.950 0.149 0.000 2.602 241 F HA 0.375 4.902 4.527 0.000 0.000 0.385 241 F C 1.434 177.348 175.800 0.190 0.000 1.063 241 F CA 1.260 59.350 58.000 0.150 0.000 1.233 241 F CB 0.230 39.267 39.000 0.062 0.000 1.067 241 F HN 1.232 nan 8.300 nan 0.000 0.564 242 G N 4.229 112.603 108.800 -0.710 0.000 2.168 242 G HA2 -0.334 3.626 3.960 0.000 0.000 0.263 242 G HA3 -0.334 3.626 3.960 0.000 0.000 0.263 242 G C 0.500 175.250 174.900 -0.251 0.000 0.977 242 G CA 0.481 45.290 45.100 -0.485 0.000 0.659 242 G HN 0.719 nan 8.290 nan 0.000 0.533 243 E N 0.059 120.165 120.200 -0.158 0.000 2.569 243 E HA 0.515 4.865 4.350 0.000 0.000 0.205 243 E C 1.137 177.631 176.600 -0.177 0.000 1.006 243 E CA 0.156 56.440 56.400 -0.194 0.000 0.985 243 E CB 0.684 30.355 29.700 -0.049 0.000 1.060 243 E HN 0.681 nan 8.360 nan 0.000 0.460 244 A N 2.056 124.787 122.820 -0.148 0.000 2.462 244 A HA 0.186 4.506 4.320 0.000 0.000 0.243 244 A C -1.500 176.063 177.584 -0.036 0.000 1.076 244 A CA -1.057 50.964 52.037 -0.026 0.000 0.773 244 A CB 0.205 19.255 19.000 0.083 0.000 1.010 244 A HN -0.043 nan 8.150 nan 0.000 0.493 245 P HA -0.115 nan 4.420 nan 0.000 0.216 245 P C 0.027 177.449 177.300 0.203 0.000 1.153 245 P CA 1.807 64.935 63.100 0.047 0.000 0.858 245 P CB 0.012 31.731 31.700 0.033 0.000 0.789 246 K N -2.746 117.787 120.400 0.221 0.000 2.533 246 K HA 0.746 5.066 4.320 0.000 0.000 0.272 246 K C -0.678 176.019 176.600 0.162 0.000 0.985 246 K CA -1.075 55.358 56.287 0.245 0.000 0.876 246 K CB 1.945 34.462 32.500 0.028 0.000 1.452 246 K HN -0.006 nan 8.250 nan 0.000 0.439 247 G N 0.185 108.972 108.800 -0.022 0.000 2.608 247 G HA2 0.331 4.291 3.960 0.000 0.000 0.291 247 G HA3 0.331 4.291 3.960 0.000 0.000 0.291 247 G C -1.480 173.236 174.900 -0.307 0.000 1.425 247 G CA -0.772 44.248 45.100 -0.135 0.000 0.787 247 G HN 0.564 nan 8.290 nan 0.000 0.484 248 H N -0.755 118.216 119.070 -0.165 0.000 2.603 248 H HA 0.395 4.952 4.556 0.000 0.000 0.370 248 H C -0.103 175.092 175.328 -0.221 0.000 1.225 248 H CA 0.439 56.374 56.048 -0.188 0.000 1.410 248 H CB 1.675 31.329 29.762 -0.180 0.000 1.495 248 H HN 0.167 nan 8.280 nan 0.000 0.602 249 I N 2.252 122.739 120.570 -0.137 0.000 2.377 249 I HA 0.210 4.380 4.170 0.000 0.000 0.293 249 I C -0.234 175.801 176.117 -0.137 0.000 0.987 249 I CA -0.342 60.768 61.300 -0.317 0.000 1.185 249 I CB 1.626 39.163 38.000 -0.771 0.000 1.341 249 I HN 0.145 nan 8.210 nan 0.000 0.455 250 L N 7.154 128.331 121.223 -0.076 0.000 2.381 250 L HA 0.635 4.975 4.340 0.000 0.000 0.268 250 L C -1.575 175.303 176.870 0.014 0.000 0.997 250 L CA -0.587 54.267 54.840 0.023 0.000 0.818 250 L CB 1.833 43.900 42.059 0.014 0.000 1.310 250 L HN 0.506 nan 8.230 nan 0.000 0.416 251 L N 4.334 125.559 121.223 0.004 0.000 2.313 251 L HA 0.479 4.819 4.340 0.000 0.000 0.283 251 L C -0.395 176.545 176.870 0.117 0.000 1.013 251 L CA -0.407 54.378 54.840 -0.092 0.000 0.816 251 L CB 1.761 43.533 42.059 -0.477 0.000 1.236 251 L HN 0.667 nan 8.230 nan 0.000 0.419 252 Q N 2.276 122.180 119.800 0.174 0.000 2.243 252 Q HA 0.132 4.472 4.340 0.000 0.000 0.252 252 Q C -1.080 175.083 176.000 0.272 0.000 0.909 252 Q CA -0.576 55.361 55.803 0.224 0.000 0.922 252 Q CB 1.647 30.491 28.738 0.176 0.000 1.215 252 Q HN 0.464 nan 8.270 nan 0.000 0.427 253 D N 2.291 122.838 120.400 0.245 0.000 2.443 253 D HA 0.069 4.709 4.640 0.000 0.000 0.221 253 D C -0.430 175.939 176.300 0.116 0.000 1.097 253 D CA -0.078 53.993 54.000 0.118 0.000 0.865 253 D CB 0.456 41.324 40.800 0.114 0.000 1.034 253 D HN 0.649 nan 8.370 nan 0.000 0.511 254 H N 2.779 121.858 119.070 0.015 0.000 2.505 254 H HA 0.248 4.804 4.556 0.000 0.000 0.286 254 H C 1.046 176.383 175.328 0.015 0.000 1.072 254 H CA 0.732 56.793 56.048 0.022 0.000 1.141 254 H CB 0.481 30.251 29.762 0.012 0.000 1.550 254 H HN 0.730 nan 8.280 nan 0.000 0.547 255 G N 1.325 110.156 108.800 0.053 0.000 2.175 255 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 255 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 255 G C -0.412 174.500 174.900 0.020 0.000 0.982 255 G CA 0.257 45.368 45.100 0.019 0.000 0.641 255 G HN 0.425 nan 8.290 nan 0.000 0.527 256 D N 0.160 120.578 120.400 0.029 0.000 2.340 256 D HA 0.459 5.099 4.640 0.000 0.000 0.240 256 D C -0.012 176.254 176.300 -0.057 0.000 1.001 256 D CA -0.561 53.444 54.000 0.009 0.000 0.888 256 D CB 1.545 42.376 40.800 0.053 0.000 1.310 256 D HN 0.355 nan 8.370 nan 0.000 0.474 257 E N 0.884 121.042 120.200 -0.069 0.000 2.257 257 E HA 0.347 4.697 4.350 0.000 0.000 0.278 257 E C -1.248 175.271 176.600 -0.135 0.000 1.049 257 E CA -0.268 56.065 56.400 -0.112 0.000 0.876 257 E CB 0.610 30.256 29.700 -0.090 0.000 1.035 257 E HN 0.077 nan 8.360 nan 0.000 0.419 258 V N 2.966 122.759 119.914 -0.202 0.000 2.888 258 V HA 0.649 4.770 4.120 0.000 0.000 0.309 258 V C -0.643 175.188 176.094 -0.438 0.000 1.114 258 V CA -0.791 61.319 62.300 -0.317 0.000 0.940 258 V CB 1.799 33.433 31.823 -0.315 0.000 1.021 258 V HN 0.810 nan 8.190 nan 0.000 0.426 259 A N 3.652 126.168 122.820 -0.505 0.000 2.350 259 A HA 0.997 5.317 4.320 0.000 0.000 0.324 259 A C -1.376 176.001 177.584 -0.345 0.000 1.118 259 A CA -0.351 51.515 52.037 -0.285 0.000 0.783 259 A CB 1.048 20.009 19.000 -0.064 0.000 1.236 259 A HN 0.615 nan 8.150 nan 0.000 0.457 260 F N 0.773 120.896 119.950 0.288 0.000 2.563 260 F HA 0.830 5.357 4.527 0.000 0.000 0.316 260 F C 0.630 176.543 175.800 0.189 0.000 1.076 260 F CA -0.417 57.755 58.000 0.287 0.000 0.921 260 F CB 2.354 41.413 39.000 0.099 0.000 1.209 260 F HN 0.880 nan 8.300 nan 0.000 0.462 261 R N -0.008 120.699 120.500 0.345 0.000 2.756 261 R HA 0.457 4.798 4.340 0.000 0.000 0.273 261 R C -1.343 175.035 176.300 0.130 0.000 1.030 261 R CA -1.070 55.160 56.100 0.217 0.000 0.887 261 R CB 0.718 31.005 30.300 -0.021 0.000 1.274 261 R HN 0.525 nan 8.270 nan 0.000 0.461 262 N N 0.261 119.016 118.700 0.092 0.000 2.696 262 N HA -0.148 4.593 4.740 0.000 0.000 0.256 262 N C -0.863 174.651 175.510 0.006 0.000 1.031 262 N CA 1.221 54.263 53.050 -0.012 0.000 0.730 262 N CB -1.162 37.251 38.487 -0.123 0.000 0.894 262 N HN 0.491 nan 8.380 nan 0.000 0.544 263 I N 0.357 121.005 120.570 0.131 0.000 2.304 263 I HA 0.254 4.425 4.170 0.000 0.000 0.291 263 I C 0.695 176.868 176.117 0.093 0.000 1.018 263 I CA -0.374 60.991 61.300 0.107 0.000 1.260 263 I CB 0.862 39.056 38.000 0.323 0.000 1.390 263 I HN 0.095 nan 8.210 nan 0.000 0.475 264 K N 5.115 125.485 120.400 -0.051 0.000 2.536 264 K HA 0.837 5.157 4.320 0.000 0.000 0.269 264 K C -1.817 174.909 176.600 0.211 0.000 0.965 264 K CA -0.946 55.406 56.287 0.108 0.000 0.860 264 K CB 3.122 35.664 32.500 0.071 0.000 1.423 264 K HN 0.293 nan 8.250 nan 0.000 0.438 265 V N 0.830 120.934 119.914 0.316 0.000 2.851 265 V HA 0.472 4.592 4.120 0.000 0.000 0.307 265 V C -1.750 174.237 176.094 -0.179 0.000 1.129 265 V CA -0.622 61.727 62.300 0.083 0.000 0.932 265 V CB 2.052 33.771 31.823 -0.172 0.000 1.024 265 V HN 0.844 nan 8.190 nan 0.000 0.426 266 K N 5.211 125.208 120.400 -0.672 0.000 2.483 266 K HA 0.536 4.856 4.320 0.000 0.000 0.256 266 K C -0.485 175.877 176.600 -0.397 0.000 0.961 266 K CA -0.482 55.323 56.287 -0.804 0.000 0.873 266 K CB 1.399 32.859 32.500 -1.733 0.000 1.107 266 K HN 0.787 nan 8.250 nan 0.000 0.432 267 E N 4.508 124.600 120.200 -0.180 0.000 2.290 267 E HA 0.124 4.474 4.350 0.000 0.000 0.277 267 E C -0.434 176.115 176.600 -0.085 0.000 1.035 267 E CA -0.312 56.068 56.400 -0.034 0.000 0.873 267 E CB 1.060 30.791 29.700 0.051 0.000 1.029 267 E HN 0.439 nan 8.360 nan 0.000 0.419 268 L N 2.690 123.875 121.223 -0.062 0.000 2.326 268 L HA 0.422 4.762 4.340 0.000 0.000 0.278 268 L C 0.610 177.476 176.870 -0.006 0.000 1.092 268 L CA -0.276 54.529 54.840 -0.058 0.000 0.810 268 L CB 0.601 42.613 42.059 -0.078 0.000 1.153 268 L HN 0.537 nan 8.230 nan 0.000 0.439 269 K N 0.000 120.399 120.400 -0.002 0.000 2.780 269 K HA 0.000 4.320 4.320 0.000 0.000 0.191 269 K CA 0.000 56.293 56.287 0.010 0.000 0.838 269 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 269 K HN 0.000 nan 8.250 nan 0.000 0.543