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 1znn_1_D DATA FIRST_RESID 18 DATA SEQUENCE KGGVIMDVVN AEQAKIAEAA GAVAVMALEX XXXXXXXXGG VARMADPTVI DATA SEQUENCE EEVMNAVSIP VMAKVRIGHY VEARVLEALG VDYIDESEVL TPADEEFHID DATA SEQUENCE KRQFTVPFVC GCRDLGEAAR RIAEGASMLR TKGEPGTGNI VEAVRHMRKV DATA SEQUENCE NAQIRKVVNM SEDELVAEAK QLGAPVEVLR EIKRLGRLPV VNFAAGGVTT DATA SEQUENCE PADAALMMHL GADGVFVGSG IFKSENPEKY ARAIVEATTH YEDYELIAHL DATA SEQUENCE SKGL 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 18 K HA 0.000 nan 4.320 nan 0.000 0.191 18 K C 0.000 176.601 176.600 0.002 0.000 0.988 18 K CA 0.000 56.308 56.287 0.034 0.000 0.838 18 K CB 0.000 32.527 32.500 0.045 0.000 1.064 19 G N 1.573 110.324 108.800 -0.081 0.000 2.215 19 G HA2 -0.117 3.843 3.960 0.000 0.000 0.198 19 G HA3 -0.117 3.843 3.960 0.000 0.000 0.198 19 G C 0.238 175.019 174.900 -0.197 0.000 1.047 19 G CA -0.038 44.961 45.100 -0.169 0.000 0.747 19 G HN 0.871 nan 8.290 nan 0.000 0.495 20 G N -1.330 107.345 108.800 -0.208 0.000 2.572 20 G HA2 0.649 4.609 3.960 0.000 0.000 0.261 20 G HA3 0.649 4.609 3.960 0.000 0.000 0.261 20 G C -0.111 174.652 174.900 -0.228 0.000 1.197 20 G CA -0.093 44.932 45.100 -0.124 0.000 0.870 20 G HN 1.031 nan 8.290 nan 0.000 0.548 21 V N 1.673 121.511 119.914 -0.126 0.000 2.409 21 V HA 0.373 4.493 4.120 0.000 0.000 0.291 21 V C -0.009 176.033 176.094 -0.087 0.000 1.020 21 V CA -0.454 61.766 62.300 -0.133 0.000 0.848 21 V CB 1.263 33.013 31.823 -0.123 0.000 0.990 21 V HN 0.550 nan 8.190 nan 0.000 0.430 22 I N 5.448 125.936 120.570 -0.136 0.000 2.437 22 I HA 0.538 4.708 4.170 0.000 0.000 0.298 22 I C -0.150 175.969 176.117 0.004 0.000 0.984 22 I CA -0.315 60.903 61.300 -0.137 0.000 1.214 22 I CB 1.696 39.448 38.000 -0.413 0.000 1.365 22 I HN 0.415 nan 8.210 nan 0.000 0.469 23 M N 4.259 123.897 119.600 0.063 0.000 2.326 23 M HA 0.326 4.806 4.480 0.000 0.000 0.306 23 M C -1.438 174.955 176.300 0.156 0.000 1.054 23 M CA -0.865 54.502 55.300 0.113 0.000 0.922 23 M CB 2.076 34.739 32.600 0.106 0.000 1.632 23 M HN 0.356 nan 8.290 nan 0.000 0.436 24 D N 2.998 123.505 120.400 0.179 0.000 2.383 24 D HA 0.364 5.004 4.640 0.000 0.000 0.252 24 D C -0.617 175.762 176.300 0.131 0.000 1.166 24 D CA 0.203 54.288 54.000 0.142 0.000 0.879 24 D CB 0.963 41.840 40.800 0.129 0.000 1.164 24 D HN 0.379 nan 8.370 nan 0.000 0.462 25 V N 0.269 120.201 119.914 0.030 0.000 2.876 25 V HA 0.559 4.679 4.120 0.000 0.000 0.312 25 V C 0.650 176.679 176.094 -0.108 0.000 1.085 25 V CA -0.872 61.367 62.300 -0.102 0.000 0.945 25 V CB 1.754 33.511 31.823 -0.111 0.000 1.017 25 V HN 0.281 nan 8.190 nan 0.000 0.428 26 V N -0.385 119.425 119.914 -0.174 0.000 3.605 26 V HA 0.489 4.609 4.120 0.000 0.000 0.284 26 V C 0.259 176.286 176.094 -0.111 0.000 1.386 26 V CA 0.989 63.219 62.300 -0.117 0.000 1.053 26 V CB -0.995 30.767 31.823 -0.101 0.000 0.857 26 V HN 1.186 nan 8.190 nan 0.000 0.436 27 N N -1.143 117.472 118.700 -0.142 0.000 3.106 27 N HA 0.633 5.373 4.740 0.000 0.000 0.253 27 N C 0.660 176.111 175.510 -0.098 0.000 1.506 27 N CA -0.085 52.902 53.050 -0.105 0.000 0.876 27 N CB 0.996 39.425 38.487 -0.097 0.000 1.452 27 N HN 0.086 nan 8.380 nan 0.000 0.542 28 A N 0.115 122.896 122.820 -0.066 0.000 1.873 28 A HA -0.250 4.070 4.320 0.000 0.000 0.218 28 A C 1.809 179.363 177.584 -0.051 0.000 1.193 28 A CA 2.306 54.315 52.037 -0.047 0.000 0.629 28 A CB -1.311 17.670 19.000 -0.031 0.000 0.826 28 A HN 0.871 nan 8.150 nan 0.000 0.447 29 E N -0.515 119.650 120.200 -0.058 0.000 2.049 29 E HA -0.302 4.048 4.350 0.000 0.000 0.198 29 E C 2.244 178.807 176.600 -0.062 0.000 1.007 29 E CA 1.801 58.173 56.400 -0.046 0.000 0.809 29 E CB -0.222 29.451 29.700 -0.045 0.000 0.749 29 E HN 0.764 nan 8.360 nan 0.000 0.450 30 Q N -0.351 119.336 119.800 -0.188 0.000 2.124 30 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 30 Q C 2.221 178.159 176.000 -0.105 0.000 0.977 30 Q CA 1.177 56.763 55.803 -0.362 0.000 0.850 30 Q CB -0.152 28.048 28.738 -0.897 0.000 0.901 30 Q HN 0.372 nan 8.270 nan 0.000 0.429 31 A N 1.719 124.490 122.820 -0.082 0.000 1.877 31 A HA -0.229 4.091 4.320 0.000 0.000 0.216 31 A C 1.947 179.547 177.584 0.028 0.000 1.186 31 A CA 1.592 53.622 52.037 -0.011 0.000 0.620 31 A CB -0.318 18.668 19.000 -0.024 0.000 0.822 31 A HN 0.197 nan 8.150 nan 0.000 0.443 32 K N -0.458 119.954 120.400 0.020 0.000 2.057 32 K HA -0.044 4.277 4.320 0.000 0.000 0.207 32 K C 1.780 178.415 176.600 0.059 0.000 1.049 32 K CA 1.500 57.806 56.287 0.031 0.000 0.931 32 K CB -0.384 32.129 32.500 0.021 0.000 0.714 32 K HN 0.532 nan 8.250 nan 0.000 0.440 33 I N 1.067 121.697 120.570 0.100 0.000 2.286 33 I HA -0.288 3.882 4.170 0.000 0.000 0.248 33 I C 2.496 178.694 176.117 0.135 0.000 1.115 33 I CA 1.042 62.430 61.300 0.147 0.000 1.392 33 I CB -0.357 37.809 38.000 0.277 0.000 1.065 33 I HN 0.172 nan 8.210 nan 0.000 0.418 34 A N 0.199 123.116 122.820 0.162 0.000 1.872 34 A HA -0.234 4.086 4.320 0.000 0.000 0.214 34 A C 2.327 179.941 177.584 0.051 0.000 1.187 34 A CA 1.679 53.785 52.037 0.116 0.000 0.614 34 A CB -0.569 18.518 19.000 0.146 0.000 0.826 34 A HN 0.452 nan 8.150 nan 0.000 0.442 35 E N -0.094 120.132 120.200 0.044 0.000 2.051 35 E HA -0.131 4.219 4.350 0.000 0.000 0.192 35 E C 2.141 178.751 176.600 0.017 0.000 0.991 35 E CA 1.027 57.440 56.400 0.023 0.000 0.799 35 E CB -0.256 29.456 29.700 0.019 0.000 0.748 35 E HN 0.511 nan 8.360 nan 0.000 0.449 36 A N 0.926 123.761 122.820 0.025 0.000 1.978 36 A HA -0.096 4.224 4.320 0.000 0.000 0.220 36 A C 2.232 179.822 177.584 0.010 0.000 1.170 36 A CA 1.701 53.749 52.037 0.019 0.000 0.636 36 A CB -0.521 18.495 19.000 0.027 0.000 0.810 36 A HN 0.382 nan 8.150 nan 0.000 0.448 37 A N -2.016 120.809 122.820 0.008 0.000 2.238 37 A HA 0.420 4.740 4.320 0.000 0.000 0.208 37 A C 1.673 179.241 177.584 -0.025 0.000 1.177 37 A CA 1.172 53.202 52.037 -0.012 0.000 0.804 37 A CB -0.772 18.213 19.000 -0.025 0.000 0.823 37 A HN 1.901 nan 8.150 nan 0.000 0.482 38 G N -1.804 106.985 108.800 -0.017 0.000 2.130 38 G HA2 0.150 4.110 3.960 0.000 0.000 0.216 38 G HA3 0.150 4.110 3.960 0.000 0.000 0.216 38 G C 0.332 175.213 174.900 -0.032 0.000 0.999 38 G CA 0.139 45.224 45.100 -0.025 0.000 0.686 38 G HN 1.527 nan 8.290 nan 0.000 0.515 39 A N -0.046 122.760 122.820 -0.024 0.000 2.511 39 A HA 0.617 4.937 4.320 0.000 0.000 0.242 39 A C 1.862 179.433 177.584 -0.022 0.000 1.069 39 A CA 0.688 52.709 52.037 -0.028 0.000 0.763 39 A CB 0.610 19.604 19.000 -0.011 0.000 1.001 39 A HN 1.655 nan 8.150 nan 0.000 0.498 40 V N -0.327 119.571 119.914 -0.027 0.000 2.809 40 V HA 0.425 4.545 4.120 0.000 0.000 0.256 40 V C 0.828 176.903 176.094 -0.032 0.000 1.080 40 V CA 1.335 63.623 62.300 -0.021 0.000 1.102 40 V CB -1.609 30.212 31.823 -0.004 0.000 0.705 40 V HN 1.766 nan 8.190 nan 0.000 0.475 41 A N -0.248 122.547 122.820 -0.043 0.000 2.601 41 A HA 0.771 5.091 4.320 0.000 0.000 0.291 41 A C -0.857 176.718 177.584 -0.014 0.000 1.075 41 A CA 0.013 52.026 52.037 -0.041 0.000 0.671 41 A CB 1.714 20.660 19.000 -0.091 0.000 1.277 41 A HN 1.327 nan 8.150 nan 0.000 0.417 42 V N -1.524 118.395 119.914 0.008 0.000 2.628 42 V HA 0.880 5.000 4.120 0.000 0.000 0.306 42 V C -0.322 175.801 176.094 0.049 0.000 1.045 42 V CA -0.741 61.580 62.300 0.035 0.000 0.905 42 V CB 1.556 33.398 31.823 0.032 0.000 0.997 42 V HN 1.204 nan 8.190 nan 0.000 0.436 43 M N 4.797 124.445 119.600 0.080 0.000 2.061 43 M HA 0.776 5.256 4.480 0.000 0.000 0.346 43 M C 0.066 176.388 176.300 0.037 0.000 1.112 43 M CA -0.441 54.905 55.300 0.077 0.000 1.021 43 M CB 0.385 33.062 32.600 0.129 0.000 1.530 43 M HN 1.141 nan 8.290 nan 0.000 0.437 44 A N 6.769 129.596 122.820 0.013 0.000 2.404 44 A HA 0.595 4.915 4.320 0.000 0.000 0.273 44 A C -0.854 176.722 177.584 -0.014 0.000 1.144 44 A CA -0.348 51.684 52.037 -0.009 0.000 0.806 44 A CB -0.246 18.744 19.000 -0.017 0.000 1.080 44 A HN 0.917 nan 8.150 nan 0.000 0.509 45 L N 1.717 122.929 121.223 -0.018 0.000 2.334 45 L HA 0.490 4.830 4.340 0.000 0.000 0.273 45 L C 0.477 177.331 176.870 -0.025 0.000 1.013 45 L CA -0.840 53.989 54.840 -0.019 0.000 0.816 45 L CB 1.725 43.777 42.059 -0.010 0.000 1.278 45 L HN 0.885 nan 8.230 nan 0.000 0.431 57 G N -0.173 108.631 108.800 0.006 0.000 2.630 57 G HA2 0.418 4.378 3.960 0.000 0.000 0.236 57 G HA3 0.418 4.378 3.960 0.000 0.000 0.236 57 G C 0.346 175.251 174.900 0.008 0.000 1.248 57 G CA -0.113 44.990 45.100 0.007 0.000 0.844 57 G HN 0.800 nan 8.290 nan 0.000 0.588 58 V N 1.172 121.092 119.914 0.009 0.000 2.455 58 V HA 0.432 4.552 4.120 0.000 0.000 0.273 58 V C 0.900 177.000 176.094 0.010 0.000 1.045 58 V CA -0.202 62.106 62.300 0.012 0.000 0.976 58 V CB 0.825 32.659 31.823 0.018 0.000 0.993 58 V HN 0.953 nan 8.190 nan 0.000 0.475 59 A N 7.106 129.931 122.820 0.009 0.000 2.316 59 A HA 0.644 4.964 4.320 0.000 0.000 0.311 59 A C 0.342 177.928 177.584 0.004 0.000 1.339 59 A CA -0.495 51.544 52.037 0.004 0.000 0.960 59 A CB 0.104 19.105 19.000 0.001 0.000 1.152 59 A HN 0.892 nan 8.150 nan 0.000 0.547 60 R N 1.704 122.202 120.500 -0.003 0.000 2.893 60 R HA 0.566 4.906 4.340 0.000 0.000 0.245 60 R C 0.415 176.694 176.300 -0.036 0.000 1.192 60 R CA -1.062 55.030 56.100 -0.014 0.000 1.077 60 R CB 0.840 31.132 30.300 -0.014 0.000 1.253 60 R HN 0.868 nan 8.270 nan 0.000 0.505 61 M N 1.305 120.863 119.600 -0.069 0.000 2.245 61 M HA 0.107 4.587 4.480 0.000 0.000 0.335 61 M C -0.304 175.963 176.300 -0.056 0.000 1.155 61 M CA 0.299 55.553 55.300 -0.076 0.000 1.055 61 M CB 0.612 33.139 32.600 -0.121 0.000 1.670 61 M HN 0.686 nan 8.290 nan 0.000 0.447 62 A N 3.952 126.744 122.820 -0.048 0.000 2.445 62 A HA 0.099 4.419 4.320 0.000 0.000 0.242 62 A C -0.288 177.274 177.584 -0.037 0.000 1.075 62 A CA -0.178 51.837 52.037 -0.037 0.000 0.777 62 A CB -0.022 18.957 19.000 -0.034 0.000 1.013 62 A HN 0.938 nan 8.150 nan 0.000 0.493 63 D N 2.022 122.405 120.400 -0.029 0.000 2.487 63 D HA 0.177 4.817 4.640 0.000 0.000 0.243 63 D C -1.426 174.858 176.300 -0.026 0.000 1.154 63 D CA -0.745 53.240 54.000 -0.025 0.000 0.876 63 D CB 0.696 41.484 40.800 -0.020 0.000 1.161 63 D HN 0.183 nan 8.370 nan 0.000 0.478 64 P HA -0.242 nan 4.420 nan 0.000 0.219 64 P C 1.036 178.323 177.300 -0.021 0.000 1.158 64 P CA 1.756 64.841 63.100 -0.024 0.000 0.895 64 P CB -0.024 31.664 31.700 -0.020 0.000 0.792 65 T N -1.687 112.856 114.554 -0.019 0.000 2.881 65 T HA -0.082 4.268 4.350 0.000 0.000 0.270 65 T C 1.834 176.522 174.700 -0.021 0.000 1.068 65 T CA 0.908 62.998 62.100 -0.018 0.000 1.131 65 T CB -0.956 67.903 68.868 -0.015 0.000 0.871 65 T HN -0.053 nan 8.240 nan 0.000 0.479 66 V N 0.906 120.806 119.914 -0.024 0.000 2.379 66 V HA -0.073 4.047 4.120 0.000 0.000 0.245 66 V C 2.333 178.410 176.094 -0.028 0.000 1.044 66 V CA 1.209 63.493 62.300 -0.027 0.000 1.036 66 V CB -0.458 31.348 31.823 -0.029 0.000 0.664 66 V HN 0.385 nan 8.190 nan 0.000 0.453 67 I N -0.012 120.542 120.570 -0.027 0.000 2.226 67 I HA -0.225 3.945 4.170 0.000 0.000 0.245 67 I C 2.355 178.458 176.117 -0.022 0.000 1.100 67 I CA 1.687 62.971 61.300 -0.026 0.000 1.374 67 I CB -0.318 37.664 38.000 -0.030 0.000 1.057 67 I HN 0.335 nan 8.210 nan 0.000 0.413 68 E N -0.317 119.870 120.200 -0.021 0.000 2.230 68 E HA -0.177 4.173 4.350 0.000 0.000 0.192 68 E C 2.021 178.611 176.600 -0.017 0.000 0.987 68 E CA 0.456 56.845 56.400 -0.017 0.000 0.841 68 E CB -0.039 29.651 29.700 -0.015 0.000 0.783 68 E HN 0.457 nan 8.360 nan 0.000 0.481 69 E N 0.704 120.892 120.200 -0.019 0.000 2.106 69 E HA -0.149 4.201 4.350 0.000 0.000 0.192 69 E C 1.888 178.475 176.600 -0.022 0.000 0.984 69 E CA 0.915 57.302 56.400 -0.021 0.000 0.806 69 E CB 0.291 29.977 29.700 -0.024 0.000 0.750 69 E HN 0.083 nan 8.360 nan 0.000 0.458 70 V N 0.993 120.893 119.914 -0.024 0.000 2.488 70 V HA -0.209 3.911 4.120 0.000 0.000 0.246 70 V C 2.437 178.522 176.094 -0.015 0.000 1.046 70 V CA 1.400 63.685 62.300 -0.024 0.000 1.053 70 V CB -0.362 31.445 31.823 -0.026 0.000 0.679 70 V HN 0.336 nan 8.190 nan 0.000 0.458 71 M N 0.299 119.891 119.600 -0.013 0.000 2.149 71 M HA -0.179 4.301 4.480 0.000 0.000 0.261 71 M C 1.660 177.956 176.300 -0.007 0.000 1.064 71 M CA 1.569 56.863 55.300 -0.009 0.000 1.102 71 M CB -0.378 32.215 32.600 -0.010 0.000 1.369 71 M HN 0.359 nan 8.290 nan 0.000 0.408 72 N N -0.315 118.379 118.700 -0.009 0.000 2.398 72 N HA 0.101 4.841 4.740 0.000 0.000 0.188 72 N C 1.033 176.539 175.510 -0.007 0.000 1.122 72 N CA 0.662 53.708 53.050 -0.007 0.000 0.866 72 N CB 0.243 38.725 38.487 -0.009 0.000 0.970 72 N HN 0.289 nan 8.380 nan 0.000 0.462 73 A N -0.108 122.707 122.820 -0.008 0.000 2.197 73 A HA 0.236 4.556 4.320 0.000 0.000 0.210 73 A C 0.895 178.479 177.584 -0.001 0.000 1.180 73 A CA 0.227 52.260 52.037 -0.007 0.000 0.846 73 A CB 0.341 19.334 19.000 -0.013 0.000 0.884 73 A HN 0.047 nan 8.150 nan 0.000 0.487 74 V N -4.564 115.350 119.914 -0.000 0.000 3.167 74 V HA 0.724 4.844 4.120 0.000 0.000 0.310 74 V C 0.249 176.346 176.094 0.004 0.000 1.207 74 V CA 0.124 62.426 62.300 0.004 0.000 1.059 74 V CB 1.509 33.336 31.823 0.006 0.000 1.079 74 V HN 0.011 nan 8.190 nan 0.000 0.446 75 S N 0.681 116.384 115.700 0.006 0.000 2.554 75 S HA 0.383 4.853 4.470 0.000 0.000 0.227 75 S C 0.679 175.283 174.600 0.007 0.000 1.050 75 S CA 0.426 58.630 58.200 0.006 0.000 0.927 75 S CB -0.123 63.080 63.200 0.006 0.000 0.859 75 S HN 0.898 nan 8.310 nan 0.000 0.494 76 I N 0.773 121.347 120.570 0.007 0.000 2.882 76 I HA 0.388 4.558 4.170 0.000 0.000 0.286 76 I C -2.933 173.190 176.117 0.009 0.000 1.139 76 I CA -2.392 58.912 61.300 0.006 0.000 1.379 76 I CB -0.392 37.610 38.000 0.003 0.000 1.410 76 I HN -0.209 nan 8.210 nan 0.000 0.594 77 P HA 0.059 nan 4.420 nan 0.000 0.264 77 P C -0.781 176.530 177.300 0.019 0.000 1.183 77 P CA -0.026 63.087 63.100 0.023 0.000 0.763 77 P CB 0.570 32.290 31.700 0.034 0.000 0.807 78 V N 5.094 125.023 119.914 0.024 0.000 2.370 78 V HA 0.345 4.465 4.120 0.000 0.000 0.283 78 V C 0.416 176.529 176.094 0.032 0.000 1.023 78 V CA -0.201 62.111 62.300 0.019 0.000 0.857 78 V CB 0.865 32.692 31.823 0.006 0.000 0.985 78 V HN 0.483 nan 8.190 nan 0.000 0.443 79 M N 3.882 123.504 119.600 0.036 0.000 2.654 79 M HA 0.925 5.405 4.480 0.000 0.000 0.310 79 M C -0.173 176.133 176.300 0.009 0.000 1.211 79 M CA -0.569 54.758 55.300 0.044 0.000 0.947 79 M CB 2.050 34.691 32.600 0.068 0.000 1.647 79 M HN 0.657 nan 8.290 nan 0.000 0.481 80 A N 0.799 123.608 122.820 -0.018 0.000 2.610 80 A HA 0.714 5.034 4.320 0.000 0.000 0.291 80 A C -1.607 175.940 177.584 -0.062 0.000 1.086 80 A CA -1.004 51.010 52.037 -0.038 0.000 0.677 80 A CB 1.677 20.648 19.000 -0.048 0.000 1.278 80 A HN 0.788 nan 8.150 nan 0.000 0.414 81 K N 0.193 120.559 120.400 -0.056 0.000 2.123 81 K HA 0.663 4.983 4.320 0.000 0.000 0.259 81 K C -0.529 176.035 176.600 -0.058 0.000 0.960 81 K CA -0.682 55.571 56.287 -0.055 0.000 0.872 81 K CB 2.040 34.514 32.500 -0.043 0.000 1.079 81 K HN 0.858 nan 8.250 nan 0.000 0.440 82 V N -1.103 118.786 119.914 -0.041 0.000 2.914 82 V HA 0.531 4.651 4.120 0.000 0.000 0.314 82 V C -0.417 175.687 176.094 0.017 0.000 1.084 82 V CA -1.371 60.913 62.300 -0.026 0.000 0.963 82 V CB 1.680 33.494 31.823 -0.015 0.000 1.025 82 V HN 0.670 nan 8.190 nan 0.000 0.432 83 R N 1.985 122.507 120.500 0.036 0.000 2.590 83 R HA 0.421 4.761 4.340 0.000 0.000 0.274 83 R C -0.147 176.200 176.300 0.079 0.000 1.061 83 R CA -0.258 55.882 56.100 0.066 0.000 1.081 83 R CB 0.459 30.828 30.300 0.115 0.000 0.984 83 R HN 0.704 nan 8.270 nan 0.000 0.448 84 I N 2.049 122.625 120.570 0.011 0.000 2.826 84 I HA -0.192 3.978 4.170 0.000 0.000 0.295 84 I C 1.537 177.626 176.117 -0.047 0.000 1.213 84 I CA 1.595 62.853 61.300 -0.071 0.000 1.436 84 I CB 0.310 38.172 38.000 -0.230 0.000 1.348 84 I HN 1.015 nan 8.210 nan 0.000 0.570 85 G N 4.063 112.851 108.800 -0.019 0.000 2.205 85 G HA2 -0.301 3.659 3.960 0.000 0.000 0.261 85 G HA3 -0.301 3.659 3.960 0.000 0.000 0.261 85 G C 0.479 175.459 174.900 0.133 0.000 0.980 85 G CA -0.133 44.996 45.100 0.049 0.000 0.632 85 G HN 0.749 nan 8.290 nan 0.000 0.533 86 H N 0.189 119.312 119.070 0.087 0.000 3.118 86 H HA 0.322 4.878 4.556 0.000 0.000 0.266 86 H C 1.218 176.658 175.328 0.187 0.000 1.465 86 H CA -0.206 55.916 56.048 0.122 0.000 1.460 86 H CB -0.387 29.419 29.762 0.074 0.000 1.661 86 H HN 0.414 nan 8.280 nan 0.000 0.516 87 Y N 3.752 124.232 120.300 0.301 0.000 2.181 87 Y HA -0.241 4.309 4.550 0.000 0.000 0.288 87 Y C 1.634 177.780 175.900 0.410 0.000 1.146 87 Y CA 1.826 60.132 58.100 0.344 0.000 1.164 87 Y CB 0.060 38.660 38.460 0.233 0.000 0.982 87 Y HN 0.352 nan 8.280 nan 0.000 0.515 88 V N 0.259 120.490 119.914 0.529 0.000 2.535 88 V HA -0.187 3.933 4.120 0.000 0.000 0.246 88 V C 2.101 178.279 176.094 0.140 0.000 1.045 88 V CA 1.759 64.248 62.300 0.315 0.000 1.058 88 V CB -0.467 31.567 31.823 0.352 0.000 0.689 88 V HN 0.371 nan 8.190 nan 0.000 0.461 89 E N 0.643 120.857 120.200 0.023 0.000 2.049 89 E HA -0.297 4.053 4.350 0.000 0.000 0.198 89 E C 2.369 178.935 176.600 -0.057 0.000 1.007 89 E CA 1.619 57.898 56.400 -0.201 0.000 0.809 89 E CB -0.337 29.076 29.700 -0.478 0.000 0.749 89 E HN 0.586 nan 8.360 nan 0.000 0.450 90 A N 1.631 124.457 122.820 0.010 0.000 1.892 90 A HA -0.243 4.077 4.320 0.000 0.000 0.218 90 A C 2.057 179.716 177.584 0.125 0.000 1.188 90 A CA 1.611 53.639 52.037 -0.014 0.000 0.631 90 A CB -0.534 18.402 19.000 -0.107 0.000 0.822 90 A HN 0.131 nan 8.150 nan 0.000 0.447 91 R N -0.692 119.935 120.500 0.212 0.000 2.115 91 R HA -0.050 4.290 4.340 0.000 0.000 0.230 91 R C 2.023 178.353 176.300 0.050 0.000 1.111 91 R CA 1.275 57.459 56.100 0.140 0.000 0.976 91 R CB -0.732 29.537 30.300 -0.052 0.000 0.870 91 R HN 0.439 nan 8.270 nan 0.000 0.445 92 V N 1.937 121.865 119.914 0.023 0.000 2.261 92 V HA -0.223 3.897 4.120 0.000 0.000 0.246 92 V C 2.506 178.590 176.094 -0.017 0.000 1.047 92 V CA 1.601 63.899 62.300 -0.003 0.000 1.015 92 V CB -0.457 31.354 31.823 -0.020 0.000 0.642 92 V HN 0.255 nan 8.190 nan 0.000 0.446 93 L N -0.165 121.035 121.223 -0.037 0.000 2.042 93 L HA -0.254 4.086 4.340 0.000 0.000 0.210 93 L C 2.613 179.453 176.870 -0.050 0.000 1.076 93 L CA 2.209 57.013 54.840 -0.062 0.000 0.749 93 L CB -0.635 41.358 42.059 -0.110 0.000 0.893 93 L HN 0.502 nan 8.230 nan 0.000 0.432 94 E N 0.376 120.563 120.200 -0.021 0.000 2.031 94 E HA -0.257 4.093 4.350 0.000 0.000 0.193 94 E C 2.211 178.810 176.600 -0.001 0.000 0.994 94 E CA 1.347 57.751 56.400 0.005 0.000 0.800 94 E CB -0.019 29.746 29.700 0.109 0.000 0.752 94 E HN 0.445 nan 8.360 nan 0.000 0.447 95 A N 1.047 123.869 122.820 0.003 0.000 1.940 95 A HA -0.152 4.168 4.320 0.000 0.000 0.219 95 A C 2.185 179.763 177.584 -0.010 0.000 1.176 95 A CA 1.134 53.169 52.037 -0.004 0.000 0.631 95 A CB -0.627 18.372 19.000 -0.002 0.000 0.814 95 A HN 0.348 nan 8.150 nan 0.000 0.446 96 L N -1.274 119.940 121.223 -0.016 0.000 2.465 96 L HA 0.070 4.410 4.340 0.000 0.000 0.224 96 L C 1.533 178.391 176.870 -0.020 0.000 1.145 96 L CA 0.598 55.427 54.840 -0.019 0.000 0.834 96 L CB -0.423 41.621 42.059 -0.024 0.000 0.944 96 L HN 0.631 nan 8.230 nan 0.000 0.451 97 G N 0.853 109.640 108.800 -0.022 0.000 2.248 97 G HA2 -0.208 3.752 3.960 0.000 0.000 0.252 97 G HA3 -0.208 3.752 3.960 0.000 0.000 0.252 97 G C 0.142 175.026 174.900 -0.027 0.000 1.085 97 G CA 0.086 45.173 45.100 -0.022 0.000 0.845 97 G HN 0.216 nan 8.290 nan 0.000 0.494 98 V N -2.779 117.110 119.914 -0.042 0.000 3.003 98 V HA 0.549 4.669 4.120 0.000 0.000 0.305 98 V C 1.148 177.215 176.094 -0.046 0.000 1.078 98 V CA 0.403 62.677 62.300 -0.043 0.000 1.083 98 V CB 1.349 33.134 31.823 -0.063 0.000 1.039 98 V HN 0.141 nan 8.190 nan 0.000 0.481 99 D N 0.486 120.882 120.400 -0.008 0.000 2.289 99 D HA 0.113 4.753 4.640 0.000 0.000 0.207 99 D C -0.378 175.929 176.300 0.011 0.000 0.966 99 D CA 1.666 55.677 54.000 0.018 0.000 0.868 99 D CB 0.319 41.165 40.800 0.076 0.000 0.943 99 D HN 0.703 nan 8.370 nan 0.000 0.514 100 Y N -0.755 119.471 120.300 -0.124 0.000 2.565 100 Y HA 0.330 4.880 4.550 0.000 0.000 0.330 100 Y C -1.224 174.526 175.900 -0.252 0.000 1.150 100 Y CA -0.774 57.224 58.100 -0.171 0.000 1.055 100 Y CB 1.824 40.223 38.460 -0.102 0.000 1.337 100 Y HN -0.332 nan 8.280 nan 0.000 0.457 101 I N 3.253 123.681 120.570 -0.237 0.000 2.418 101 I HA 0.233 4.403 4.170 0.000 0.000 0.287 101 I C -1.194 174.818 176.117 -0.175 0.000 1.008 101 I CA -0.732 60.328 61.300 -0.399 0.000 1.104 101 I CB 1.554 38.934 38.000 -1.033 0.000 1.264 101 I HN 0.489 nan 8.210 nan 0.000 0.438 102 D N 6.550 126.909 120.400 -0.068 0.000 2.347 102 D HA 0.042 4.682 4.640 0.000 0.000 0.235 102 D C -0.097 176.217 176.300 0.024 0.000 1.149 102 D CA -0.139 53.856 54.000 -0.008 0.000 0.850 102 D CB 0.986 41.745 40.800 -0.068 0.000 1.061 102 D HN 0.473 nan 8.370 nan 0.000 0.487 103 E N 2.947 123.228 120.200 0.134 0.000 1.932 103 E HA 0.113 4.463 4.350 0.000 0.000 0.275 103 E C -0.970 175.679 176.600 0.082 0.000 1.159 103 E CA -0.225 56.267 56.400 0.154 0.000 0.905 103 E CB 0.203 30.055 29.700 0.252 0.000 1.059 103 E HN 0.168 nan 8.360 nan 0.000 0.400 104 S N 3.914 119.633 115.700 0.033 0.000 2.438 104 S HA 0.037 4.507 4.470 0.000 0.000 0.316 104 S C 1.094 175.694 174.600 0.001 0.000 1.084 104 S CA -0.776 57.424 58.200 -0.001 0.000 1.107 104 S CB 1.037 64.221 63.200 -0.028 0.000 0.981 104 S HN 0.667 nan 8.310 nan 0.000 0.466 105 E N 4.539 124.741 120.200 0.003 0.000 2.331 105 E HA -0.132 4.218 4.350 0.000 0.000 0.199 105 E C 1.585 178.181 176.600 -0.006 0.000 1.008 105 E CA 1.575 57.975 56.400 -0.001 0.000 0.843 105 E CB -0.710 28.994 29.700 0.007 0.000 0.761 105 E HN 0.621 nan 8.360 nan 0.000 0.507 106 V N -1.373 118.534 119.914 -0.013 0.000 3.129 106 V HA 0.074 4.194 4.120 0.000 0.000 0.259 106 V C 1.193 177.283 176.094 -0.007 0.000 1.116 106 V CA 0.026 62.320 62.300 -0.010 0.000 1.127 106 V CB -0.566 31.248 31.823 -0.015 0.000 0.742 106 V HN -0.047 nan 8.190 nan 0.000 0.474 107 L N 1.098 122.316 121.223 -0.007 0.000 2.468 107 L HA 0.394 4.734 4.340 0.000 0.000 0.254 107 L C 0.874 177.746 176.870 0.003 0.000 1.171 107 L CA 0.576 55.414 54.840 -0.002 0.000 0.809 107 L CB 0.515 42.573 42.059 -0.002 0.000 1.155 107 L HN 0.137 nan 8.230 nan 0.000 0.473 108 T N 2.930 117.490 114.554 0.010 0.000 2.752 108 T HA 0.204 4.554 4.350 0.000 0.000 0.295 108 T C -2.322 172.387 174.700 0.016 0.000 0.923 108 T CA -0.883 61.223 62.100 0.011 0.000 1.112 108 T CB 0.251 69.129 68.868 0.016 0.000 0.884 108 T HN 0.325 nan 8.240 nan 0.000 0.525 109 P HA 0.097 nan 4.420 nan 0.000 0.263 109 P C 0.163 177.464 177.300 0.001 0.000 1.175 109 P CA 0.000 63.090 63.100 -0.017 0.000 0.761 109 P CB 0.481 32.153 31.700 -0.047 0.000 0.794 110 A N 2.381 125.207 122.820 0.010 0.000 2.063 110 A HA 0.071 4.391 4.320 0.000 0.000 0.211 110 A C 0.630 178.196 177.584 -0.031 0.000 1.177 110 A CA 0.910 52.948 52.037 0.002 0.000 0.759 110 A CB 0.006 19.009 19.000 0.005 0.000 0.857 110 A HN 0.494 nan 8.150 nan 0.000 0.468 111 D N -0.639 119.737 120.400 -0.040 0.000 2.476 111 D HA 0.280 4.920 4.640 0.000 0.000 0.251 111 D C -0.302 175.941 176.300 -0.095 0.000 1.291 111 D CA -0.219 53.762 54.000 -0.031 0.000 0.939 111 D CB 1.261 42.080 40.800 0.031 0.000 1.221 111 D HN 0.221 nan 8.370 nan 0.000 0.567 112 E N 1.427 121.568 120.200 -0.097 0.000 2.502 112 E HA 0.000 4.350 4.350 0.000 0.000 0.194 112 E C 0.557 177.038 176.600 -0.199 0.000 1.062 112 E CA 0.583 56.906 56.400 -0.128 0.000 0.867 112 E CB 0.710 30.357 29.700 -0.088 0.000 0.888 112 E HN 0.509 nan 8.360 nan 0.000 0.510 113 E N -1.028 118.986 120.200 -0.310 0.000 2.391 113 E HA 0.111 4.461 4.350 0.000 0.000 0.206 113 E C -0.546 175.598 176.600 -0.761 0.000 0.851 113 E CA 0.055 56.069 56.400 -0.643 0.000 1.059 113 E CB 0.682 29.725 29.700 -1.095 0.000 1.065 113 E HN -0.010 nan 8.360 nan 0.000 0.512 114 F N 1.093 121.046 119.950 0.006 0.000 2.507 114 F HA 0.352 4.879 4.527 0.000 0.000 0.328 114 F C 0.346 176.160 175.800 0.024 0.000 1.136 114 F CA -0.989 57.039 58.000 0.046 0.000 0.930 114 F CB 0.996 40.008 39.000 0.019 0.000 1.166 114 F HN -0.107 nan 8.300 nan 0.000 0.436 115 H N 2.719 121.872 119.070 0.138 0.000 2.603 115 H HA 0.361 4.917 4.556 0.000 0.000 0.370 115 H C 0.331 175.707 175.328 0.080 0.000 1.225 115 H CA -0.485 55.607 56.048 0.074 0.000 1.410 115 H CB 1.382 31.154 29.762 0.016 0.000 1.495 115 H HN 0.460 nan 8.280 nan 0.000 0.602 116 I N 1.432 122.085 120.570 0.139 0.000 2.775 116 I HA -0.191 3.979 4.170 0.000 0.000 0.290 116 I C 0.919 177.061 176.117 0.041 0.000 1.203 116 I CA 0.458 61.820 61.300 0.102 0.000 1.433 116 I CB 0.069 38.038 38.000 -0.053 0.000 1.354 116 I HN 0.482 nan 8.210 nan 0.000 0.579 117 D N 6.404 126.893 120.400 0.148 0.000 2.498 117 D HA 0.041 4.681 4.640 0.000 0.000 0.229 117 D C 0.903 177.274 176.300 0.118 0.000 1.188 117 D CA 0.099 54.161 54.000 0.104 0.000 1.028 117 D CB 0.411 41.280 40.800 0.115 0.000 1.087 117 D HN 0.351 nan 8.370 nan 0.000 0.510 118 K N 1.449 121.762 120.400 -0.145 0.000 2.362 118 K HA -0.039 4.281 4.320 0.000 0.000 0.200 118 K C 1.769 178.390 176.600 0.036 0.000 1.046 118 K CA 0.500 56.571 56.287 -0.360 0.000 0.952 118 K CB 0.308 32.283 32.500 -0.875 0.000 0.753 118 K HN 0.267 nan 8.250 nan 0.000 0.466 119 R N 0.601 121.132 120.500 0.052 0.000 2.200 119 R HA -0.111 4.229 4.340 0.000 0.000 0.234 119 R C 1.594 177.962 176.300 0.114 0.000 1.127 119 R CA 0.894 57.038 56.100 0.074 0.000 0.989 119 R CB -0.020 30.305 30.300 0.042 0.000 0.869 119 R HN 0.172 nan 8.270 nan 0.000 0.459 120 Q N -0.653 119.251 119.800 0.174 0.000 2.425 120 Q HA 0.115 4.455 4.340 0.000 0.000 0.204 120 Q C -0.228 175.744 176.000 -0.046 0.000 0.933 120 Q CA 0.551 56.391 55.803 0.060 0.000 0.939 120 Q CB 0.365 29.127 28.738 0.041 0.000 1.044 120 Q HN 0.194 nan 8.270 nan 0.000 0.513 121 F N -0.583 119.405 119.950 0.062 0.000 2.425 121 F HA 0.165 4.693 4.527 0.000 0.000 0.331 121 F C 1.795 177.633 175.800 0.065 0.000 1.085 121 F CA -0.260 57.797 58.000 0.095 0.000 1.028 121 F CB 1.524 40.683 39.000 0.264 0.000 1.177 121 F HN -0.205 nan 8.300 nan 0.000 0.487 122 T N 1.247 115.911 114.554 0.183 0.000 2.852 122 T HA -0.035 4.315 4.350 0.000 0.000 0.256 122 T C 0.661 175.415 174.700 0.090 0.000 1.038 122 T CA 0.471 62.631 62.100 0.100 0.000 1.141 122 T CB -0.058 68.834 68.868 0.039 0.000 0.869 122 T HN 0.266 nan 8.240 nan 0.000 0.439 123 V N 4.861 124.836 119.914 0.102 0.000 2.617 123 V HA 0.250 4.370 4.120 0.000 0.000 0.304 123 V C -2.063 173.970 176.094 -0.101 0.000 1.040 123 V CA -1.843 60.426 62.300 -0.052 0.000 1.149 123 V CB 0.839 32.588 31.823 -0.123 0.000 0.914 123 V HN 0.410 nan 8.190 nan 0.000 0.487 124 P HA 0.237 nan 4.420 nan 0.000 0.272 124 P C -1.146 175.819 177.300 -0.559 0.000 1.223 124 P CA 0.095 62.923 63.100 -0.454 0.000 0.784 124 P CB 0.468 31.620 31.700 -0.912 0.000 0.923 125 F N 0.157 119.951 119.950 -0.260 0.000 2.532 125 F HA 0.399 4.926 4.527 0.000 0.000 0.321 125 F C 0.405 176.343 175.800 0.231 0.000 1.089 125 F CA -1.172 56.816 58.000 -0.020 0.000 0.926 125 F CB 2.192 41.148 39.000 -0.074 0.000 1.168 125 F HN 0.033 nan 8.300 nan 0.000 0.459 126 V N 3.271 123.443 119.914 0.430 0.000 2.472 126 V HA 0.611 4.731 4.120 0.000 0.000 0.290 126 V C -0.919 175.272 176.094 0.161 0.000 1.037 126 V CA -0.388 62.059 62.300 0.245 0.000 0.908 126 V CB 0.989 32.880 31.823 0.112 0.000 0.985 126 V HN 0.917 nan 8.190 nan 0.000 0.454 127 C N 4.397 123.760 119.300 0.105 0.000 2.779 127 C HA 0.822 5.282 4.460 0.000 0.000 0.314 127 C C 0.801 175.801 174.990 0.018 0.000 1.231 127 C CA -0.631 58.426 59.018 0.064 0.000 1.652 127 C CB 1.190 28.962 27.740 0.053 0.000 2.198 127 C HN 1.123 nan 8.230 nan 0.000 0.483 128 G N -0.138 108.663 108.800 0.002 0.000 2.572 128 G HA2 0.562 4.522 3.960 0.000 0.000 0.261 128 G HA3 0.562 4.522 3.960 0.000 0.000 0.261 128 G C -0.348 174.532 174.900 -0.034 0.000 1.197 128 G CA 0.259 45.348 45.100 -0.019 0.000 0.870 128 G HN 1.493 nan 8.290 nan 0.000 0.548 129 C N -0.944 118.322 119.300 -0.058 0.000 3.292 129 C HA 0.762 5.222 4.460 0.000 0.000 0.338 129 C C 0.398 175.277 174.990 -0.186 0.000 1.323 129 C CA -1.076 57.885 59.018 -0.096 0.000 1.232 129 C CB 1.366 29.075 27.740 -0.052 0.000 1.517 129 C HN 0.833 nan 8.230 nan 0.000 0.470 130 R N 0.461 120.823 120.500 -0.229 0.000 2.517 130 R HA 0.373 4.713 4.340 0.000 0.000 0.265 130 R C -0.806 175.442 176.300 -0.087 0.000 0.921 130 R CA 0.612 56.496 56.100 -0.361 0.000 1.054 130 R CB 0.582 30.578 30.300 -0.507 0.000 1.340 130 R HN 0.968 nan 8.270 nan 0.000 0.551 131 D N -2.176 118.191 120.400 -0.055 0.000 2.692 131 D HA -0.007 4.633 4.640 0.000 0.000 0.290 131 D C 0.122 176.414 176.300 -0.014 0.000 1.281 131 D CA -0.808 53.184 54.000 -0.013 0.000 0.804 131 D CB 0.451 41.244 40.800 -0.012 0.000 1.331 131 D HN -0.206 nan 8.370 nan 0.000 0.432 132 L N 0.929 122.150 121.223 -0.003 0.000 2.093 132 L HA 0.211 4.551 4.340 0.000 0.000 0.208 132 L C 2.132 178.994 176.870 -0.013 0.000 1.085 132 L CA 2.598 57.436 54.840 -0.003 0.000 0.755 132 L CB -0.956 41.104 42.059 0.003 0.000 0.904 132 L HN 0.757 nan 8.230 nan 0.000 0.435 133 G N -1.094 107.696 108.800 -0.016 0.000 2.491 133 G HA2 -0.359 3.601 3.960 0.000 0.000 0.218 133 G HA3 -0.359 3.601 3.960 0.000 0.000 0.218 133 G C 1.501 176.379 174.900 -0.037 0.000 1.180 133 G CA 0.888 45.974 45.100 -0.023 0.000 0.774 133 G HN 0.506 nan 8.290 nan 0.000 0.562 134 E N 0.323 120.494 120.200 -0.047 0.000 2.038 134 E HA -0.091 4.259 4.350 0.000 0.000 0.195 134 E C 2.883 179.441 176.600 -0.070 0.000 1.000 134 E CA 1.121 57.479 56.400 -0.071 0.000 0.803 134 E CB -0.306 29.347 29.700 -0.078 0.000 0.750 134 E HN 0.328 nan 8.360 nan 0.000 0.448 135 A N 1.260 124.053 122.820 -0.045 0.000 1.884 135 A HA -0.276 4.044 4.320 0.000 0.000 0.219 135 A C 2.444 180.011 177.584 -0.029 0.000 1.197 135 A CA 2.552 54.572 52.037 -0.028 0.000 0.637 135 A CB -1.190 17.807 19.000 -0.006 0.000 0.827 135 A HN 0.451 nan 8.150 nan 0.000 0.450 136 A N -0.801 122.004 122.820 -0.025 0.000 1.940 136 A HA -0.183 4.137 4.320 0.000 0.000 0.219 136 A C 2.267 179.832 177.584 -0.032 0.000 1.176 136 A CA 1.636 53.661 52.037 -0.020 0.000 0.631 136 A CB -0.482 18.510 19.000 -0.014 0.000 0.814 136 A HN 0.577 nan 8.150 nan 0.000 0.446 137 R N -1.066 119.404 120.500 -0.051 0.000 2.066 137 R HA -0.071 4.269 4.340 0.000 0.000 0.232 137 R C 2.384 178.627 176.300 -0.094 0.000 1.131 137 R CA 1.192 57.251 56.100 -0.068 0.000 0.955 137 R CB -0.292 29.956 30.300 -0.088 0.000 0.851 137 R HN 0.337 nan 8.270 nan 0.000 0.432 138 R N 0.772 121.201 120.500 -0.120 0.000 2.105 138 R HA -0.097 4.243 4.340 0.000 0.000 0.239 138 R C 2.224 178.485 176.300 -0.065 0.000 1.135 138 R CA 1.267 57.292 56.100 -0.125 0.000 0.967 138 R CB -0.660 29.575 30.300 -0.109 0.000 0.861 138 R HN 0.333 nan 8.270 nan 0.000 0.442 139 I N 0.522 121.070 120.570 -0.036 0.000 2.252 139 I HA -0.204 3.966 4.170 0.000 0.000 0.245 139 I C 2.475 178.583 176.117 -0.015 0.000 1.102 139 I CA 1.201 62.493 61.300 -0.012 0.000 1.385 139 I CB -0.472 37.529 38.000 0.001 0.000 1.064 139 I HN 0.072 nan 8.210 nan 0.000 0.414 140 A N 0.557 123.365 122.820 -0.020 0.000 1.978 140 A HA -0.232 4.088 4.320 0.000 0.000 0.220 140 A C 2.091 179.665 177.584 -0.016 0.000 1.170 140 A CA 1.705 53.734 52.037 -0.014 0.000 0.636 140 A CB -0.590 18.402 19.000 -0.013 0.000 0.810 140 A HN 0.482 nan 8.150 nan 0.000 0.448 141 E N -1.841 118.339 120.200 -0.032 0.000 2.418 141 E HA 0.221 4.571 4.350 0.000 0.000 0.197 141 E C 1.119 177.685 176.600 -0.055 0.000 1.026 141 E CA 0.389 56.767 56.400 -0.038 0.000 0.862 141 E CB -0.084 29.582 29.700 -0.056 0.000 0.799 141 E HN 0.770 nan 8.360 nan 0.000 0.518 142 G N 0.609 109.384 108.800 -0.043 0.000 2.154 142 G HA2 -0.208 3.752 3.960 0.000 0.000 0.186 142 G HA3 -0.208 3.752 3.960 0.000 0.000 0.186 142 G C 0.296 175.181 174.900 -0.025 0.000 1.000 142 G CA -0.268 44.813 45.100 -0.031 0.000 0.664 142 G HN 0.427 nan 8.290 nan 0.000 0.513 143 A N 0.320 123.128 122.820 -0.020 0.000 2.546 143 A HA 0.611 4.931 4.320 0.000 0.000 0.243 143 A C 1.437 179.075 177.584 0.090 0.000 1.063 143 A CA 1.401 53.467 52.037 0.049 0.000 0.757 143 A CB 0.395 19.421 19.000 0.042 0.000 0.991 143 A HN 0.943 nan 8.150 nan 0.000 0.503 144 S N 0.973 116.765 115.700 0.154 0.000 2.517 144 S HA 0.255 4.725 4.470 0.000 0.000 0.214 144 S C 0.423 175.136 174.600 0.189 0.000 0.991 144 S CA 0.528 58.819 58.200 0.153 0.000 0.906 144 S CB -0.229 63.048 63.200 0.127 0.000 0.789 144 S HN 0.792 nan 8.310 nan 0.000 0.513 145 M N 0.787 120.506 119.600 0.198 0.000 2.534 145 M HA 0.454 4.934 4.480 0.000 0.000 0.280 145 M C -2.428 173.931 176.300 0.098 0.000 1.217 145 M CA -0.555 54.818 55.300 0.122 0.000 0.893 145 M CB 1.401 34.041 32.600 0.067 0.000 1.730 145 M HN -0.009 nan 8.290 nan 0.000 0.483 146 L N 2.509 123.775 121.223 0.071 0.000 2.333 146 L HA 0.767 5.107 4.340 0.000 0.000 0.263 146 L C -0.892 176.050 176.870 0.120 0.000 1.014 146 L CA -0.909 53.978 54.840 0.078 0.000 0.820 146 L CB 2.575 44.675 42.059 0.068 0.000 1.352 146 L HN 0.794 nan 8.230 nan 0.000 0.421 147 R N -1.333 119.230 120.500 0.106 0.000 2.799 147 R HA 0.620 4.960 4.340 0.000 0.000 0.270 147 R C -0.892 175.469 176.300 0.103 0.000 1.010 147 R CA -0.865 55.331 56.100 0.160 0.000 0.916 147 R CB 1.304 31.672 30.300 0.112 0.000 1.228 147 R HN 0.573 nan 8.270 nan 0.000 0.469 148 T N -1.136 113.503 114.554 0.143 0.000 2.860 148 T HA 0.188 4.538 4.350 0.000 0.000 0.299 148 T C 0.676 175.453 174.700 0.128 0.000 1.045 148 T CA -0.658 61.538 62.100 0.161 0.000 1.071 148 T CB 1.100 70.108 68.868 0.234 0.000 0.985 148 T HN 0.665 nan 8.240 nan 0.000 0.537 149 K N 1.461 121.938 120.400 0.130 0.000 2.167 149 K HA 0.162 4.482 4.320 0.000 0.000 0.203 149 K C 1.733 178.452 176.600 0.198 0.000 1.052 149 K CA 0.589 56.929 56.287 0.088 0.000 0.956 149 K CB -0.895 31.579 32.500 -0.043 0.000 0.735 149 K HN 0.961 nan 8.250 nan 0.000 0.451 150 G N 2.078 111.118 108.800 0.399 0.000 2.582 150 G HA2 -0.345 3.615 3.960 0.000 0.000 0.300 150 G HA3 -0.345 3.615 3.960 0.000 0.000 0.300 150 G C -0.332 174.645 174.900 0.128 0.000 1.300 150 G CA 0.207 45.394 45.100 0.145 0.000 0.959 150 G HN 0.404 nan 8.290 nan 0.000 0.548 151 E N 0.880 121.110 120.200 0.051 0.000 2.923 151 E HA 0.392 4.742 4.350 0.000 0.000 0.266 151 E C -2.635 173.984 176.600 0.031 0.000 1.157 151 E CA -1.643 54.782 56.400 0.042 0.000 0.795 151 E CB 1.541 31.254 29.700 0.022 0.000 1.454 151 E HN 0.253 nan 8.360 nan 0.000 0.386 152 P HA 0.093 nan 4.420 nan 0.000 0.269 152 P C 0.716 178.031 177.300 0.026 0.000 1.209 152 P CA 0.781 63.896 63.100 0.026 0.000 0.776 152 P CB 0.788 32.498 31.700 0.015 0.000 0.876 153 G N 1.428 110.246 108.800 0.030 0.000 2.205 153 G HA2 -0.299 3.661 3.960 0.000 0.000 0.261 153 G HA3 -0.299 3.661 3.960 0.000 0.000 0.261 153 G C 0.891 175.808 174.900 0.029 0.000 0.980 153 G CA 0.736 45.854 45.100 0.030 0.000 0.632 153 G HN 0.670 nan 8.290 nan 0.000 0.533 154 T N -2.168 112.402 114.554 0.026 0.000 3.037 154 T HA 0.426 4.776 4.350 0.000 0.000 0.251 154 T C 2.438 177.153 174.700 0.025 0.000 1.079 154 T CA 1.528 63.642 62.100 0.023 0.000 1.067 154 T CB 0.246 69.124 68.868 0.017 0.000 0.948 154 T HN 2.144 nan 8.240 nan 0.000 0.496 155 G N 1.861 110.680 108.800 0.031 0.000 2.203 155 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 155 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 155 G C -0.078 174.838 174.900 0.026 0.000 1.012 155 G CA 0.235 45.356 45.100 0.036 0.000 0.749 155 G HN 0.812 nan 8.290 nan 0.000 0.512 156 N N -0.033 118.678 118.700 0.018 0.000 2.407 156 N HA 0.497 5.237 4.740 0.000 0.000 0.277 156 N C 1.295 176.804 175.510 -0.001 0.000 0.995 156 N CA -0.751 52.303 53.050 0.007 0.000 0.903 156 N CB 0.932 39.421 38.487 0.003 0.000 1.218 156 N HN 0.400 nan 8.380 nan 0.000 0.487 157 I N 1.387 121.954 120.570 -0.005 0.000 3.684 157 I HA 0.124 4.294 4.170 0.000 0.000 0.304 157 I C 1.635 177.726 176.117 -0.044 0.000 1.278 157 I CA -0.086 61.205 61.300 -0.015 0.000 1.272 157 I CB 0.041 38.038 38.000 -0.005 0.000 1.029 157 I HN 0.234 nan 8.210 nan 0.000 0.458 158 V N 1.787 121.675 119.914 -0.044 0.000 2.380 158 V HA -0.244 3.876 4.120 0.000 0.000 0.251 158 V C 2.580 178.600 176.094 -0.123 0.000 1.063 158 V CA 2.245 64.508 62.300 -0.061 0.000 1.055 158 V CB -0.288 31.511 31.823 -0.040 0.000 0.657 158 V HN 0.515 nan 8.190 nan 0.000 0.455 159 E N -0.063 120.036 120.200 -0.168 0.000 2.086 159 E HA 0.020 4.370 4.350 0.000 0.000 0.190 159 E C 2.308 178.536 176.600 -0.620 0.000 0.975 159 E CA 1.229 57.402 56.400 -0.378 0.000 0.813 159 E CB -0.678 28.877 29.700 -0.242 0.000 0.768 159 E HN 0.641 nan 8.360 nan 0.000 0.457 160 A N 1.418 124.072 122.820 -0.277 0.000 1.892 160 A HA -0.192 4.128 4.320 0.000 0.000 0.218 160 A C 2.616 180.128 177.584 -0.119 0.000 1.188 160 A CA 1.855 53.809 52.037 -0.137 0.000 0.631 160 A CB -0.894 18.091 19.000 -0.025 0.000 0.822 160 A HN 0.129 nan 8.150 nan 0.000 0.447 161 V N 0.137 119.987 119.914 -0.106 0.000 2.255 161 V HA -0.318 3.802 4.120 0.000 0.000 0.247 161 V C 2.657 178.708 176.094 -0.073 0.000 1.051 161 V CA 2.485 64.747 62.300 -0.063 0.000 1.018 161 V CB -0.883 30.916 31.823 -0.040 0.000 0.641 161 V HN 0.727 nan 8.190 nan 0.000 0.445 162 R N -0.425 119.995 120.500 -0.134 0.000 2.112 162 R HA -0.249 4.091 4.340 0.000 0.000 0.242 162 R C 2.291 178.591 176.300 0.001 0.000 1.137 162 R CA 2.625 58.670 56.100 -0.090 0.000 0.944 162 R CB -0.519 29.704 30.300 -0.128 0.000 0.857 162 R HN 0.737 nan 8.270 nan 0.000 0.435 163 H N -0.910 118.168 119.070 0.014 0.000 2.357 163 H HA -0.127 4.429 4.556 0.000 0.000 0.301 163 H C 2.126 177.463 175.328 0.015 0.000 1.082 163 H CA 1.393 57.450 56.048 0.015 0.000 1.342 163 H CB -0.090 29.683 29.762 0.018 0.000 1.389 163 H HN 0.203 nan 8.280 nan 0.000 0.511 164 M N 0.743 120.409 119.600 0.111 0.000 2.099 164 M HA -0.127 4.353 4.480 0.000 0.000 0.262 164 M C 2.070 178.393 176.300 0.038 0.000 1.067 164 M CA 1.335 56.673 55.300 0.063 0.000 1.124 164 M CB 0.021 32.642 32.600 0.033 0.000 1.353 164 M HN -0.021 nan 8.290 nan 0.000 0.410 165 R N 0.242 120.757 120.500 0.026 0.000 2.112 165 R HA -0.209 4.131 4.340 0.000 0.000 0.242 165 R C 2.292 178.609 176.300 0.027 0.000 1.137 165 R CA 1.907 58.017 56.100 0.017 0.000 0.944 165 R CB -1.074 29.234 30.300 0.012 0.000 0.857 165 R HN 0.351 nan 8.270 nan 0.000 0.435 166 K N 0.403 120.832 120.400 0.048 0.000 2.002 166 K HA -0.066 4.254 4.320 0.000 0.000 0.209 166 K C 2.037 178.659 176.600 0.037 0.000 1.048 166 K CA 1.277 57.591 56.287 0.046 0.000 0.930 166 K CB -0.384 32.157 32.500 0.068 0.000 0.714 166 K HN -0.036 nan 8.250 nan 0.000 0.438 167 V N 1.711 121.653 119.914 0.045 0.000 2.343 167 V HA -0.239 3.881 4.120 0.000 0.000 0.247 167 V C 1.852 177.961 176.094 0.024 0.000 1.051 167 V CA 2.039 64.359 62.300 0.033 0.000 1.036 167 V CB -0.676 31.171 31.823 0.041 0.000 0.654 167 V HN 0.388 nan 8.190 nan 0.000 0.451 168 N N 0.401 119.114 118.700 0.021 0.000 2.216 168 N HA -0.029 4.711 4.740 0.000 0.000 0.183 168 N C 1.862 177.376 175.510 0.006 0.000 1.017 168 N CA 1.477 54.532 53.050 0.010 0.000 0.861 168 N CB -0.489 37.997 38.487 -0.002 0.000 0.986 168 N HN 0.463 nan 8.380 nan 0.000 0.428 169 A N 1.063 123.887 122.820 0.008 0.000 1.933 169 A HA -0.157 4.163 4.320 0.000 0.000 0.218 169 A C 2.108 179.696 177.584 0.008 0.000 1.175 169 A CA 1.249 53.290 52.037 0.006 0.000 0.628 169 A CB -0.476 18.529 19.000 0.008 0.000 0.814 169 A HN 0.333 nan 8.150 nan 0.000 0.444 170 Q N -0.621 119.185 119.800 0.011 0.000 2.123 170 Q HA -0.041 4.299 4.340 0.000 0.000 0.199 170 Q C 1.999 178.005 176.000 0.009 0.000 0.966 170 Q CA 1.264 57.073 55.803 0.010 0.000 0.845 170 Q CB -0.300 28.445 28.738 0.010 0.000 0.907 170 Q HN 0.728 nan 8.270 nan 0.000 0.439 171 I N 0.625 121.201 120.570 0.010 0.000 2.151 171 I HA -0.336 3.834 4.170 0.000 0.000 0.243 171 I C 2.400 178.521 176.117 0.008 0.000 1.080 171 I CA 1.409 62.715 61.300 0.010 0.000 1.339 171 I CB -0.220 37.787 38.000 0.012 0.000 1.039 171 I HN 0.144 nan 8.210 nan 0.000 0.409 172 R N 0.392 120.895 120.500 0.007 0.000 2.092 172 R HA -0.181 4.159 4.340 0.000 0.000 0.231 172 R C 2.337 178.640 176.300 0.006 0.000 1.119 172 R CA 1.206 57.309 56.100 0.005 0.000 0.970 172 R CB -0.248 30.054 30.300 0.003 0.000 0.864 172 R HN 0.310 nan 8.270 nan 0.000 0.440 173 K N 0.561 120.965 120.400 0.006 0.000 2.026 173 K HA -0.121 4.199 4.320 0.000 0.000 0.208 173 K C 1.956 178.559 176.600 0.006 0.000 1.048 173 K CA 1.329 57.620 56.287 0.006 0.000 0.929 173 K CB 0.044 32.548 32.500 0.006 0.000 0.713 173 K HN -0.025 nan 8.250 nan 0.000 0.439 174 V N 0.705 120.623 119.914 0.007 0.000 2.261 174 V HA -0.244 3.876 4.120 0.000 0.000 0.246 174 V C 2.310 178.409 176.094 0.007 0.000 1.047 174 V CA 1.629 63.933 62.300 0.007 0.000 1.015 174 V CB -0.279 31.548 31.823 0.007 0.000 0.642 174 V HN 0.162 nan 8.190 nan 0.000 0.446 175 V N 0.624 120.542 119.914 0.008 0.000 2.317 175 V HA -0.300 3.820 4.120 0.000 0.000 0.251 175 V C 2.134 178.233 176.094 0.007 0.000 1.065 175 V CA 2.586 64.891 62.300 0.008 0.000 1.049 175 V CB -0.809 31.019 31.823 0.009 0.000 0.651 175 V HN 0.613 nan 8.190 nan 0.000 0.450 176 N N -0.735 117.970 118.700 0.007 0.000 2.254 176 N HA 0.123 4.863 4.740 0.000 0.000 0.190 176 N C 0.615 176.129 175.510 0.006 0.000 1.107 176 N CA -0.031 53.022 53.050 0.006 0.000 0.869 176 N CB -0.006 38.485 38.487 0.006 0.000 0.983 176 N HN 0.659 nan 8.380 nan 0.000 0.487 177 M N -0.492 119.111 119.600 0.006 0.000 2.241 177 M HA 0.363 4.843 4.480 0.000 0.000 0.335 177 M C 0.189 176.492 176.300 0.005 0.000 1.122 177 M CA -0.295 55.008 55.300 0.005 0.000 1.164 177 M CB 0.748 33.351 32.600 0.005 0.000 1.459 177 M HN -0.238 nan 8.290 nan 0.000 0.461 178 S N 1.941 117.643 115.700 0.005 0.000 2.599 178 S HA -0.081 4.389 4.470 0.000 0.000 0.303 178 S C 0.965 175.568 174.600 0.004 0.000 1.267 178 S CA 0.128 58.331 58.200 0.004 0.000 1.055 178 S CB 0.557 63.759 63.200 0.004 0.000 0.790 178 S HN 0.904 nan 8.310 nan 0.000 0.500 179 E N 2.801 123.004 120.200 0.005 0.000 2.070 179 E HA -0.224 4.126 4.350 0.000 0.000 0.197 179 E C 1.417 178.019 176.600 0.004 0.000 1.004 179 E CA 2.092 58.494 56.400 0.005 0.000 0.805 179 E CB -0.144 29.559 29.700 0.005 0.000 0.744 179 E HN 0.799 nan 8.360 nan 0.000 0.451 180 D N -0.231 120.171 120.400 0.004 0.000 2.371 180 D HA -0.141 4.499 4.640 0.000 0.000 0.221 180 D C 0.878 177.180 176.300 0.003 0.000 0.986 180 D CA 0.682 54.684 54.000 0.003 0.000 0.899 180 D CB -0.361 40.441 40.800 0.003 0.000 0.902 180 D HN 0.390 nan 8.370 nan 0.000 0.530 181 E N -0.356 119.846 120.200 0.004 0.000 2.479 181 E HA 0.174 4.524 4.350 0.000 0.000 0.193 181 E C 1.816 178.418 176.600 0.003 0.000 1.049 181 E CA -0.243 56.159 56.400 0.003 0.000 0.870 181 E CB 0.245 29.947 29.700 0.004 0.000 0.944 181 E HN 0.300 nan 8.360 nan 0.000 0.492 182 L N 0.144 121.369 121.223 0.004 0.000 2.109 182 L HA -0.118 4.222 4.340 0.000 0.000 0.207 182 L C 2.230 179.102 176.870 0.003 0.000 1.086 182 L CA 0.630 55.472 54.840 0.004 0.000 0.760 182 L CB -0.153 41.909 42.059 0.004 0.000 0.910 182 L HN 0.102 nan 8.230 nan 0.000 0.437 183 V N 0.219 120.135 119.914 0.003 0.000 2.295 183 V HA -0.303 3.817 4.120 0.000 0.000 0.246 183 V C 2.741 178.836 176.094 0.002 0.000 1.049 183 V CA 1.929 64.231 62.300 0.003 0.000 1.024 183 V CB -0.715 31.109 31.823 0.003 0.000 0.648 183 V HN 0.486 nan 8.190 nan 0.000 0.447 184 A N -0.373 122.448 122.820 0.002 0.000 1.933 184 A HA -0.246 4.074 4.320 0.000 0.000 0.218 184 A C 2.162 179.747 177.584 0.002 0.000 1.175 184 A CA 1.999 54.038 52.037 0.002 0.000 0.628 184 A CB -0.502 18.499 19.000 0.002 0.000 0.814 184 A HN 0.560 nan 8.150 nan 0.000 0.444 185 E N 0.349 120.550 120.200 0.002 0.000 2.051 185 E HA -0.095 4.255 4.350 0.000 0.000 0.192 185 E C 2.051 178.651 176.600 0.001 0.000 0.991 185 E CA 1.655 58.056 56.400 0.002 0.000 0.799 185 E CB -0.495 29.207 29.700 0.003 0.000 0.748 185 E HN 0.470 nan 8.360 nan 0.000 0.449 186 A N 1.028 123.848 122.820 0.001 0.000 1.908 186 A HA -0.256 4.064 4.320 0.000 0.000 0.218 186 A C 2.186 179.769 177.584 -0.001 0.000 1.181 186 A CA 1.994 54.031 52.037 -0.000 0.000 0.627 186 A CB -0.649 18.352 19.000 0.001 0.000 0.818 186 A HN 0.266 nan 8.150 nan 0.000 0.445 187 K N -0.727 119.673 120.400 0.000 0.000 2.009 187 K HA -0.280 4.040 4.320 0.000 0.000 0.210 187 K C 2.348 178.947 176.600 -0.001 0.000 1.049 187 K CA 2.005 58.292 56.287 0.000 0.000 0.929 187 K CB -0.217 32.284 32.500 0.001 0.000 0.714 187 K HN 0.478 nan 8.250 nan 0.000 0.440 188 Q N 0.937 120.736 119.800 -0.000 0.000 2.096 188 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 188 Q C 1.902 177.900 176.000 -0.002 0.000 0.982 188 Q CA 1.678 57.480 55.803 -0.000 0.000 0.850 188 Q CB -0.167 28.571 28.738 0.001 0.000 0.901 188 Q HN 0.438 nan 8.270 nan 0.000 0.422 189 L N -0.852 120.369 121.223 -0.002 0.000 2.478 189 L HA 0.152 4.492 4.340 0.000 0.000 0.223 189 L C 1.145 178.010 176.870 -0.008 0.000 1.140 189 L CA 0.383 55.220 54.840 -0.005 0.000 0.842 189 L CB -0.407 41.650 42.059 -0.004 0.000 0.953 189 L HN 0.562 nan 8.230 nan 0.000 0.452 190 G N 0.734 109.530 108.800 -0.007 0.000 2.295 190 G HA2 -0.188 3.772 3.960 0.000 0.000 0.287 190 G HA3 -0.188 3.772 3.960 0.000 0.000 0.287 190 G C 0.087 174.980 174.900 -0.012 0.000 1.055 190 G CA 0.229 45.324 45.100 -0.009 0.000 0.922 190 G HN 0.521 nan 8.290 nan 0.000 0.503 191 A N -0.038 122.777 122.820 -0.009 0.000 2.350 191 A HA 0.917 5.237 4.320 0.000 0.000 0.324 191 A C -2.255 175.326 177.584 -0.006 0.000 1.118 191 A CA -1.774 50.257 52.037 -0.010 0.000 0.783 191 A CB 1.550 20.545 19.000 -0.008 0.000 1.236 191 A HN 0.129 nan 8.150 nan 0.000 0.457 192 P HA 0.071 nan 4.420 nan 0.000 0.267 192 P C 0.994 178.294 177.300 -0.001 0.000 1.209 192 P CA -0.010 63.089 63.100 -0.003 0.000 0.763 192 P CB 0.929 32.627 31.700 -0.003 0.000 0.816 193 V N 3.433 123.348 119.914 0.001 0.000 2.407 193 V HA -0.245 3.875 4.120 0.000 0.000 0.248 193 V C 2.063 178.159 176.094 0.003 0.000 1.055 193 V CA 2.074 64.375 62.300 0.002 0.000 1.049 193 V CB -0.727 31.097 31.823 0.002 0.000 0.662 193 V HN 0.442 nan 8.190 nan 0.000 0.455 194 E N -0.296 119.906 120.200 0.003 0.000 2.209 194 E HA -0.149 4.201 4.350 0.000 0.000 0.196 194 E C 1.970 178.573 176.600 0.005 0.000 0.993 194 E CA 1.516 57.919 56.400 0.005 0.000 0.819 194 E CB -0.306 29.397 29.700 0.005 0.000 0.745 194 E HN 0.560 nan 8.360 nan 0.000 0.477 195 V N 0.252 120.168 119.914 0.004 0.000 2.379 195 V HA -0.203 3.917 4.120 0.000 0.000 0.245 195 V C 2.288 178.385 176.094 0.006 0.000 1.044 195 V CA 1.261 63.564 62.300 0.005 0.000 1.036 195 V CB -0.426 31.398 31.823 0.002 0.000 0.664 195 V HN 0.291 nan 8.190 nan 0.000 0.453 196 L N -0.402 120.823 121.223 0.005 0.000 2.079 196 L HA -0.200 4.140 4.340 0.000 0.000 0.210 196 L C 2.776 179.650 176.870 0.007 0.000 1.081 196 L CA 1.746 56.589 54.840 0.005 0.000 0.752 196 L CB -0.637 41.424 42.059 0.004 0.000 0.896 196 L HN 0.269 nan 8.230 nan 0.000 0.433 197 R N -0.272 120.232 120.500 0.007 0.000 2.115 197 R HA -0.184 4.156 4.340 0.000 0.000 0.230 197 R C 2.229 178.534 176.300 0.009 0.000 1.111 197 R CA 1.152 57.256 56.100 0.007 0.000 0.976 197 R CB -0.089 30.215 30.300 0.006 0.000 0.870 197 R HN 0.200 nan 8.270 nan 0.000 0.445 198 E N 1.001 121.206 120.200 0.010 0.000 2.112 198 E HA -0.074 4.276 4.350 0.000 0.000 0.190 198 E C 1.654 178.262 176.600 0.013 0.000 0.979 198 E CA 1.011 57.418 56.400 0.012 0.000 0.814 198 E CB -0.067 29.641 29.700 0.013 0.000 0.762 198 E HN 0.226 nan 8.360 nan 0.000 0.460 199 I N 0.650 121.228 120.570 0.013 0.000 2.163 199 I HA -0.282 3.888 4.170 0.000 0.000 0.243 199 I C 2.554 178.679 176.117 0.013 0.000 1.085 199 I CA 1.430 62.738 61.300 0.014 0.000 1.347 199 I CB -0.246 37.761 38.000 0.013 0.000 1.044 199 I HN 0.111 nan 8.210 nan 0.000 0.408 200 K N 0.766 121.172 120.400 0.011 0.000 2.097 200 K HA -0.212 4.108 4.320 0.000 0.000 0.206 200 K C 2.363 178.970 176.600 0.011 0.000 1.049 200 K CA 1.243 57.536 56.287 0.010 0.000 0.933 200 K CB -0.034 32.471 32.500 0.008 0.000 0.717 200 K HN 0.154 nan 8.250 nan 0.000 0.442 201 R N 0.397 120.903 120.500 0.011 0.000 2.075 201 R HA -0.058 4.282 4.340 0.000 0.000 0.232 201 R C 2.134 178.442 176.300 0.013 0.000 1.126 201 R CA 1.281 57.388 56.100 0.011 0.000 0.963 201 R CB -0.066 30.241 30.300 0.011 0.000 0.858 201 R HN 0.208 nan 8.270 nan 0.000 0.435 202 L N -1.264 119.968 121.223 0.015 0.000 2.446 202 L HA 0.184 4.524 4.340 0.000 0.000 0.219 202 L C 1.466 178.347 176.870 0.017 0.000 1.116 202 L CA 0.627 55.477 54.840 0.017 0.000 0.844 202 L CB 0.235 42.306 42.059 0.020 0.000 0.970 202 L HN 0.592 nan 8.230 nan 0.000 0.457 203 G N 1.100 109.910 108.800 0.016 0.000 2.179 203 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 203 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 203 G C 0.391 175.301 174.900 0.017 0.000 0.977 203 G CA 0.654 45.763 45.100 0.015 0.000 0.641 203 G HN 0.528 nan 8.290 nan 0.000 0.533 204 R N -1.592 118.919 120.500 0.019 0.000 2.844 204 R HA 0.763 5.104 4.340 0.000 0.000 0.264 204 R C -0.210 176.105 176.300 0.025 0.000 1.077 204 R CA -1.264 54.849 56.100 0.022 0.000 0.953 204 R CB 0.474 30.790 30.300 0.026 0.000 1.272 204 R HN 0.149 nan 8.270 nan 0.000 0.447 205 L N 1.864 123.104 121.223 0.029 0.000 2.514 205 L HA 0.158 4.498 4.340 0.000 0.000 0.280 205 L C -1.270 175.621 176.870 0.035 0.000 1.223 205 L CA -1.445 53.414 54.840 0.032 0.000 0.864 205 L CB 0.572 42.655 42.059 0.040 0.000 1.118 205 L HN 0.624 nan 8.230 nan 0.000 0.494 206 P HA -0.021 nan 4.420 nan 0.000 0.247 206 P C -0.298 177.029 177.300 0.044 0.000 1.225 206 P CA 0.559 63.680 63.100 0.035 0.000 0.768 206 P CB -0.050 31.668 31.700 0.030 0.000 1.020 207 V N -3.445 116.500 119.914 0.051 0.000 3.130 207 V HA 0.608 4.728 4.120 0.000 0.000 0.310 207 V C 0.009 176.144 176.094 0.069 0.000 1.158 207 V CA -1.527 60.810 62.300 0.061 0.000 1.029 207 V CB 1.855 33.718 31.823 0.066 0.000 1.057 207 V HN -0.131 nan 8.190 nan 0.000 0.436 208 V N 0.551 120.509 119.914 0.073 0.000 2.881 208 V HA 0.660 4.780 4.120 0.000 0.000 0.303 208 V C -0.209 175.961 176.094 0.127 0.000 1.070 208 V CA 0.042 62.407 62.300 0.108 0.000 1.074 208 V CB 1.172 33.076 31.823 0.135 0.000 1.012 208 V HN 1.201 nan 8.190 nan 0.000 0.482 209 N N 2.789 121.617 118.700 0.214 0.000 2.540 209 N HA 0.462 5.202 4.740 0.000 0.000 0.275 209 N C -1.557 174.182 175.510 0.381 0.000 1.053 209 N CA -0.502 52.685 53.050 0.228 0.000 0.876 209 N CB 0.894 39.463 38.487 0.136 0.000 1.284 209 N HN 0.614 nan 8.380 nan 0.000 0.518 210 F N 1.395 121.398 119.950 0.088 0.000 2.397 210 F HA 0.662 5.189 4.527 0.000 0.000 0.331 210 F C 1.081 176.970 175.800 0.149 0.000 1.090 210 F CA -1.347 56.709 58.000 0.092 0.000 1.065 210 F CB 1.222 40.279 39.000 0.094 0.000 1.184 210 F HN 0.445 nan 8.300 nan 0.000 0.499 211 A N 1.955 124.899 122.820 0.206 0.000 2.371 211 A HA 0.744 5.064 4.320 0.000 0.000 0.257 211 A C -0.511 177.230 177.584 0.262 0.000 1.089 211 A CA 0.189 52.324 52.037 0.164 0.000 0.794 211 A CB -0.017 19.012 19.000 0.048 0.000 1.029 211 A HN 1.081 nan 8.150 nan 0.000 0.488 212 A N 0.687 123.626 122.820 0.200 0.000 2.566 212 A HA 0.806 5.126 4.320 0.000 0.000 0.297 212 A C 0.008 177.648 177.584 0.093 0.000 1.059 212 A CA 0.141 52.284 52.037 0.176 0.000 0.691 212 A CB 0.874 19.931 19.000 0.096 0.000 1.282 212 A HN 2.810 nan 8.150 nan 0.000 0.401 213 G N 0.152 108.995 108.800 0.073 0.000 3.380 213 G HA2 0.534 4.494 3.960 0.000 0.000 0.685 213 G HA3 0.534 4.494 3.960 0.000 0.000 0.685 213 G C 1.221 176.144 174.900 0.038 0.000 1.136 213 G CA 0.912 46.041 45.100 0.048 0.000 1.011 213 G HN 2.906 nan 8.290 nan 0.000 0.471 214 G N -0.612 108.211 108.800 0.038 0.000 2.179 214 G HA2 -0.049 3.911 3.960 0.000 0.000 0.260 214 G HA3 -0.049 3.911 3.960 0.000 0.000 0.260 214 G C 0.783 175.703 174.900 0.034 0.000 0.977 214 G CA 0.565 45.683 45.100 0.031 0.000 0.641 214 G HN 1.993 nan 8.290 nan 0.000 0.533 215 V N 2.062 121.998 119.914 0.037 0.000 2.425 215 V HA 0.343 4.463 4.120 0.000 0.000 0.276 215 V C 1.457 177.571 176.094 0.033 0.000 1.017 215 V CA 1.532 63.850 62.300 0.030 0.000 1.062 215 V CB 0.697 32.533 31.823 0.022 0.000 0.997 215 V HN 0.458 nan 8.190 nan 0.000 0.476 216 T N 2.023 116.610 114.554 0.055 0.000 3.138 216 T HA 0.100 4.450 4.350 0.000 0.000 0.245 216 T C 0.844 175.646 174.700 0.170 0.000 0.982 216 T CA 0.593 62.760 62.100 0.110 0.000 1.134 216 T CB 0.447 69.376 68.868 0.103 0.000 1.032 216 T HN 0.724 nan 8.240 nan 0.000 0.442 217 T N 0.425 115.050 114.554 0.117 0.000 2.943 217 T HA 0.416 4.766 4.350 0.000 0.000 0.284 217 T C -2.276 172.483 174.700 0.099 0.000 1.015 217 T CA -1.904 60.273 62.100 0.130 0.000 1.042 217 T CB 1.754 70.666 68.868 0.074 0.000 1.055 217 T HN -0.214 nan 8.240 nan 0.000 0.500 218 P HA -0.108 nan 4.420 nan 0.000 0.216 218 P C 1.714 179.056 177.300 0.070 0.000 1.153 218 P CA 1.730 64.877 63.100 0.079 0.000 0.858 218 P CB -0.292 31.461 31.700 0.088 0.000 0.789 219 A N -0.170 122.692 122.820 0.070 0.000 1.908 219 A HA -0.254 4.066 4.320 0.000 0.000 0.218 219 A C 1.999 179.615 177.584 0.052 0.000 1.181 219 A CA 2.227 54.303 52.037 0.065 0.000 0.627 219 A CB -1.474 17.553 19.000 0.046 0.000 0.818 219 A HN 0.115 nan 8.150 nan 0.000 0.445 220 D N 0.094 120.519 120.400 0.043 0.000 2.104 220 D HA -0.089 4.551 4.640 0.000 0.000 0.194 220 D C 2.253 178.565 176.300 0.020 0.000 0.994 220 D CA 1.674 55.692 54.000 0.030 0.000 0.830 220 D CB -0.517 40.300 40.800 0.030 0.000 0.959 220 D HN 0.440 nan 8.370 nan 0.000 0.452 221 A N 0.958 123.787 122.820 0.015 0.000 1.898 221 A HA -0.013 4.307 4.320 0.000 0.000 0.216 221 A C 2.305 179.879 177.584 -0.018 0.000 1.181 221 A CA 2.226 54.252 52.037 -0.017 0.000 0.620 221 A CB -0.694 18.290 19.000 -0.027 0.000 0.819 221 A HN 0.240 nan 8.150 nan 0.000 0.442 222 A N -0.573 122.273 122.820 0.043 0.000 1.930 222 A HA 0.022 4.342 4.320 0.000 0.000 0.217 222 A C 2.100 179.745 177.584 0.101 0.000 1.175 222 A CA 1.588 53.690 52.037 0.109 0.000 0.627 222 A CB -0.587 18.529 19.000 0.194 0.000 0.815 222 A HN 0.695 nan 8.150 nan 0.000 0.443 223 L N -0.824 120.448 121.223 0.082 0.000 2.042 223 L HA -0.185 4.155 4.340 0.000 0.000 0.210 223 L C 2.248 179.155 176.870 0.062 0.000 1.076 223 L CA 2.066 56.962 54.840 0.093 0.000 0.749 223 L CB -0.478 41.616 42.059 0.058 0.000 0.893 223 L HN 0.286 nan 8.230 nan 0.000 0.432 224 M N -1.374 118.220 119.600 -0.010 0.000 2.159 224 M HA -0.180 4.300 4.480 0.000 0.000 0.263 224 M C 2.162 178.378 176.300 -0.140 0.000 1.063 224 M CA 1.554 56.819 55.300 -0.058 0.000 1.110 224 M CB -1.187 31.370 32.600 -0.073 0.000 1.374 224 M HN 0.298 nan 8.290 nan 0.000 0.411 225 M N -1.244 118.206 119.600 -0.250 0.000 2.099 225 M HA -0.171 4.309 4.480 0.000 0.000 0.262 225 M C 2.265 178.311 176.300 -0.424 0.000 1.067 225 M CA 1.752 56.710 55.300 -0.571 0.000 1.124 225 M CB -1.873 30.041 32.600 -1.144 0.000 1.353 225 M HN 0.347 nan 8.290 nan 0.000 0.410 226 H N 0.811 119.755 119.070 -0.211 0.000 2.353 226 H HA -0.100 4.456 4.556 0.000 0.000 0.298 226 H C 1.809 177.130 175.328 -0.011 0.000 1.103 226 H CA 1.882 57.940 56.048 0.016 0.000 1.293 226 H CB -0.283 29.546 29.762 0.112 0.000 1.372 226 H HN 0.319 nan 8.280 nan 0.000 0.501 227 L N -1.088 120.078 121.223 -0.096 0.000 2.549 227 L HA 0.055 4.395 4.340 0.000 0.000 0.229 227 L C 1.691 178.489 176.870 -0.120 0.000 1.158 227 L CA 0.803 55.568 54.840 -0.125 0.000 0.842 227 L CB 0.014 42.053 42.059 -0.035 0.000 0.952 227 L HN 0.721 nan 8.230 nan 0.000 0.452 228 G N -0.992 107.728 108.800 -0.134 0.000 2.175 228 G HA2 -0.145 3.815 3.960 0.000 0.000 0.182 228 G HA3 -0.145 3.815 3.960 0.000 0.000 0.182 228 G C 0.327 175.174 174.900 -0.089 0.000 1.003 228 G CA -0.241 44.799 45.100 -0.101 0.000 0.666 228 G HN 0.431 nan 8.290 nan 0.000 0.506 229 A N 0.094 122.841 122.820 -0.122 0.000 2.448 229 A HA 0.530 4.850 4.320 0.000 0.000 0.239 229 A C 1.072 178.557 177.584 -0.165 0.000 1.080 229 A CA 0.809 52.777 52.037 -0.115 0.000 0.779 229 A CB 0.317 19.225 19.000 -0.152 0.000 1.026 229 A HN 0.164 nan 8.150 nan 0.000 0.499 230 D N 0.048 120.377 120.400 -0.118 0.000 2.350 230 D HA 0.325 4.965 4.640 0.000 0.000 0.213 230 D C 0.840 176.825 176.300 -0.525 0.000 1.031 230 D CA 1.557 55.482 54.000 -0.126 0.000 0.861 230 D CB 0.533 41.429 40.800 0.160 0.000 0.926 230 D HN 0.858 nan 8.370 nan 0.000 0.520 231 G N -0.705 107.530 108.800 -0.942 0.000 2.333 231 G HA2 0.298 4.258 3.960 0.000 0.000 0.288 231 G HA3 0.298 4.258 3.960 0.000 0.000 0.288 231 G C -1.995 172.149 174.900 -1.260 0.000 1.286 231 G CA -0.553 43.606 45.100 -1.569 0.000 0.865 231 G HN -0.005 nan 8.290 nan 0.000 0.506 232 V N -0.109 119.206 119.914 -0.998 0.000 2.851 232 V HA 0.669 4.789 4.120 0.000 0.000 0.307 232 V C -1.332 174.705 176.094 -0.095 0.000 1.129 232 V CA -0.719 61.406 62.300 -0.293 0.000 0.932 232 V CB 1.857 33.551 31.823 -0.215 0.000 1.024 232 V HN 0.678 nan 8.190 nan 0.000 0.426 233 F N 4.500 124.519 119.950 0.115 0.000 2.422 233 F HA 0.773 5.300 4.527 0.000 0.000 0.333 233 F C 0.252 176.069 175.800 0.028 0.000 1.095 233 F CA -0.424 57.635 58.000 0.099 0.000 1.038 233 F CB 2.007 41.065 39.000 0.096 0.000 1.156 233 F HN 0.385 nan 8.300 nan 0.000 0.483 234 V N 0.008 120.039 119.914 0.195 0.000 2.962 234 V HA 0.996 5.116 4.120 0.000 0.000 0.313 234 V C -0.202 175.954 176.094 0.102 0.000 1.099 234 V CA -0.724 61.628 62.300 0.088 0.000 0.971 234 V CB 1.105 32.905 31.823 -0.038 0.000 1.028 234 V HN 0.852 nan 8.190 nan 0.000 0.430 235 G N 0.696 109.538 108.800 0.071 0.000 2.671 235 G HA2 0.459 4.419 3.960 0.000 0.000 0.275 235 G HA3 0.459 4.419 3.960 0.000 0.000 0.275 235 G C 0.567 175.538 174.900 0.119 0.000 1.368 235 G CA 0.054 45.210 45.100 0.093 0.000 1.044 235 G HN 0.930 nan 8.290 nan 0.000 0.543 236 S N -0.373 115.417 115.700 0.150 0.000 2.603 236 S HA -0.020 4.450 4.470 0.000 0.000 0.229 236 S C 2.359 177.089 174.600 0.216 0.000 0.972 236 S CA 0.798 59.143 58.200 0.242 0.000 0.935 236 S CB -0.153 63.147 63.200 0.168 0.000 0.769 236 S HN 0.799 nan 8.310 nan 0.000 0.536 237 G N 2.762 111.639 108.800 0.128 0.000 2.469 237 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 237 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 237 G C 1.238 176.224 174.900 0.143 0.000 1.136 237 G CA 0.643 45.824 45.100 0.134 0.000 0.759 237 G HN 0.475 nan 8.290 nan 0.000 0.562 238 I N 0.187 120.698 120.570 -0.098 0.000 2.315 238 I HA -0.119 4.051 4.170 0.000 0.000 0.251 238 I C 1.976 177.886 176.117 -0.346 0.000 1.125 238 I CA 1.138 62.182 61.300 -0.427 0.000 1.392 238 I CB -0.981 36.490 38.000 -0.883 0.000 1.065 238 I HN 0.146 nan 8.210 nan 0.000 0.424 239 F N 0.388 120.389 119.950 0.085 0.000 2.727 239 F HA 0.122 4.649 4.527 0.000 0.000 0.302 239 F C 1.977 177.823 175.800 0.078 0.000 1.097 239 F CA -0.010 58.035 58.000 0.075 0.000 1.330 239 F CB -0.314 38.710 39.000 0.040 0.000 1.084 239 F HN -0.168 nan 8.300 nan 0.000 0.578 240 K N 0.207 120.730 120.400 0.206 0.000 2.486 240 K HA 0.070 4.390 4.320 0.000 0.000 0.194 240 K C 0.958 177.618 176.600 0.099 0.000 1.033 240 K CA 0.151 56.521 56.287 0.138 0.000 1.004 240 K CB -0.135 32.436 32.500 0.118 0.000 0.798 240 K HN -0.007 nan 8.250 nan 0.000 0.495 241 S N 0.561 116.328 115.700 0.112 0.000 2.624 241 S HA 0.042 4.512 4.470 0.000 0.000 0.263 241 S C 0.953 175.574 174.600 0.035 0.000 1.287 241 S CA -0.579 57.651 58.200 0.050 0.000 0.990 241 S CB 0.675 63.941 63.200 0.109 0.000 0.950 241 S HN 0.203 nan 8.310 nan 0.000 0.561 242 E N 1.362 121.560 120.200 -0.004 0.000 2.106 242 E HA -0.093 4.257 4.350 0.000 0.000 0.192 242 E C 0.296 176.911 176.600 0.025 0.000 0.984 242 E CA 0.787 57.191 56.400 0.007 0.000 0.806 242 E CB -0.161 29.531 29.700 -0.014 0.000 0.750 242 E HN 0.380 nan 8.360 nan 0.000 0.458 243 N N 0.243 118.958 118.700 0.024 0.000 2.690 243 N HA 0.149 4.889 4.740 0.000 0.000 0.255 243 N C -2.361 173.183 175.510 0.057 0.000 1.195 243 N CA -1.923 51.151 53.050 0.039 0.000 0.790 243 N CB 1.508 40.010 38.487 0.026 0.000 1.216 243 N HN -0.292 nan 8.380 nan 0.000 0.528 244 P HA -0.105 nan 4.420 nan 0.000 0.215 244 P C 1.144 178.413 177.300 -0.052 0.000 1.153 244 P CA 0.999 64.078 63.100 -0.036 0.000 0.853 244 P CB 0.611 32.303 31.700 -0.013 0.000 0.788 245 E N 0.096 120.304 120.200 0.013 0.000 2.048 245 E HA -0.258 4.092 4.350 0.000 0.000 0.202 245 E C 1.983 178.590 176.600 0.012 0.000 1.021 245 E CA 1.557 57.966 56.400 0.015 0.000 0.825 245 E CB -0.565 29.155 29.700 0.035 0.000 0.756 245 E HN 0.300 nan 8.360 nan 0.000 0.454 246 K N -0.389 120.034 120.400 0.038 0.000 2.057 246 K HA -0.166 4.154 4.320 0.000 0.000 0.206 246 K C 2.302 178.960 176.600 0.098 0.000 1.050 246 K CA 0.841 57.159 56.287 0.052 0.000 0.935 246 K CB -0.250 32.279 32.500 0.048 0.000 0.715 246 K HN 0.025 nan 8.250 nan 0.000 0.439 247 Y N 1.125 121.383 120.300 -0.069 0.000 2.145 247 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 247 Y C 2.009 177.846 175.900 -0.106 0.000 1.145 247 Y CA 1.031 59.080 58.100 -0.086 0.000 1.148 247 Y CB -0.906 37.487 38.460 -0.112 0.000 0.981 247 Y HN 0.157 nan 8.280 nan 0.000 0.507 248 A N 0.724 123.451 122.820 -0.155 0.000 1.883 248 A HA -0.222 4.098 4.320 0.000 0.000 0.217 248 A C 2.444 179.955 177.584 -0.121 0.000 1.186 248 A CA 1.901 53.799 52.037 -0.232 0.000 0.624 248 A CB -0.716 18.157 19.000 -0.213 0.000 0.822 248 A HN 0.488 nan 8.150 nan 0.000 0.444 249 R N -0.718 119.749 120.500 -0.055 0.000 2.103 249 R HA -0.167 4.173 4.340 0.000 0.000 0.242 249 R C 2.480 178.763 176.300 -0.029 0.000 1.142 249 R CA 1.357 57.436 56.100 -0.036 0.000 0.960 249 R CB -0.530 29.764 30.300 -0.010 0.000 0.858 249 R HN 0.544 nan 8.270 nan 0.000 0.439 250 A N 1.232 124.058 122.820 0.011 0.000 1.933 250 A HA -0.135 4.185 4.320 0.000 0.000 0.218 250 A C 2.081 179.670 177.584 0.009 0.000 1.175 250 A CA 1.130 53.191 52.037 0.040 0.000 0.628 250 A CB -0.310 18.760 19.000 0.117 0.000 0.814 250 A HN 0.102 nan 8.150 nan 0.000 0.444 251 I N -0.291 120.256 120.570 -0.039 0.000 2.202 251 I HA -0.149 4.021 4.170 0.000 0.000 0.242 251 I C 2.518 178.584 176.117 -0.086 0.000 1.091 251 I CA 1.072 62.327 61.300 -0.076 0.000 1.368 251 I CB -1.389 36.510 38.000 -0.168 0.000 1.058 251 I HN 0.128 nan 8.210 nan 0.000 0.410 252 V N 0.908 120.762 119.914 -0.100 0.000 2.332 252 V HA -0.235 3.885 4.120 0.000 0.000 0.248 252 V C 2.600 178.613 176.094 -0.136 0.000 1.055 252 V CA 1.680 63.914 62.300 -0.111 0.000 1.038 252 V CB -0.536 31.228 31.823 -0.099 0.000 0.651 252 V HN 0.380 nan 8.190 nan 0.000 0.450 253 E N -0.092 120.030 120.200 -0.131 0.000 2.107 253 E HA -0.074 4.276 4.350 0.000 0.000 0.191 253 E C 2.324 178.832 176.600 -0.155 0.000 0.982 253 E CA 1.303 57.578 56.400 -0.208 0.000 0.809 253 E CB -0.334 29.289 29.700 -0.128 0.000 0.756 253 E HN 0.569 nan 8.360 nan 0.000 0.459 254 A N 0.570 123.361 122.820 -0.049 0.000 1.969 254 A HA -0.105 4.215 4.320 0.000 0.000 0.218 254 A C 2.365 179.975 177.584 0.042 0.000 1.169 254 A CA 1.737 53.786 52.037 0.020 0.000 0.635 254 A CB -0.555 18.469 19.000 0.040 0.000 0.810 254 A HN 0.193 nan 8.150 nan 0.000 0.445 255 T N -0.622 113.922 114.554 -0.016 0.000 2.770 255 T HA -0.084 4.266 4.350 0.000 0.000 0.263 255 T C 2.060 176.794 174.700 0.056 0.000 1.039 255 T CA 1.787 63.876 62.100 -0.018 0.000 1.142 255 T CB -0.491 68.311 68.868 -0.110 0.000 0.868 255 T HN 0.484 nan 8.240 nan 0.000 0.435 256 T N 1.127 115.652 114.554 -0.048 0.000 2.622 256 T HA -0.105 4.245 4.350 0.000 0.000 0.266 256 T C 0.757 175.497 174.700 0.067 0.000 1.047 256 T CA 1.178 63.242 62.100 -0.060 0.000 1.159 256 T CB -0.393 68.291 68.868 -0.306 0.000 0.863 256 T HN 0.596 nan 8.240 nan 0.000 0.422 257 H N 0.589 119.659 119.070 -0.000 0.000 2.483 257 H HA 0.210 4.766 4.556 0.000 0.000 0.224 257 H C 0.405 175.657 175.328 -0.127 0.000 1.690 257 H CA -0.590 55.397 56.048 -0.102 0.000 1.217 257 H CB -0.328 29.376 29.762 -0.097 0.000 1.619 257 H HN 0.562 nan 8.280 nan 0.000 0.528 258 Y N -0.809 119.497 120.300 0.011 0.000 2.578 258 Y HA 0.122 4.672 4.550 0.000 0.000 0.297 258 Y C 0.757 176.600 175.900 -0.096 0.000 1.176 258 Y CA 0.091 58.183 58.100 -0.014 0.000 1.315 258 Y CB 0.050 38.519 38.460 0.015 0.000 1.031 258 Y HN 0.233 nan 8.280 nan 0.000 0.524 259 E N -0.067 119.841 120.200 -0.485 0.000 2.583 259 E HA -0.001 4.349 4.350 0.000 0.000 0.213 259 E C -0.250 175.738 176.600 -1.020 0.000 0.989 259 E CA -0.074 55.855 56.400 -0.785 0.000 0.991 259 E CB 0.288 29.677 29.700 -0.518 0.000 1.040 259 E HN 0.224 nan 8.360 nan 0.000 0.481 260 D N 0.138 120.187 120.400 -0.584 0.000 2.563 260 D HA 0.002 4.642 4.640 0.000 0.000 0.222 260 D C 0.199 176.347 176.300 -0.253 0.000 1.145 260 D CA -0.189 53.587 54.000 -0.373 0.000 1.001 260 D CB -0.038 40.653 40.800 -0.182 0.000 1.049 260 D HN 0.129 nan 8.370 nan 0.000 0.515 261 Y N 0.709 121.007 120.300 -0.003 0.000 2.352 261 Y HA -0.091 4.459 4.550 0.000 0.000 0.292 261 Y C 2.221 178.131 175.900 0.017 0.000 1.136 261 Y CA 0.517 58.620 58.100 0.006 0.000 1.227 261 Y CB -0.207 38.248 38.460 -0.009 0.000 0.991 261 Y HN 0.290 nan 8.280 nan 0.000 0.545 262 E N 0.370 120.636 120.200 0.110 0.000 2.031 262 E HA -0.171 4.179 4.350 0.000 0.000 0.193 262 E C 2.110 178.764 176.600 0.090 0.000 0.994 262 E CA 0.960 57.410 56.400 0.084 0.000 0.800 262 E CB -0.515 29.211 29.700 0.042 0.000 0.752 262 E HN 0.321 nan 8.360 nan 0.000 0.447 263 L N 0.365 121.619 121.223 0.052 0.000 2.046 263 L HA -0.093 4.247 4.340 0.000 0.000 0.208 263 L C 1.996 178.933 176.870 0.112 0.000 1.077 263 L CA 1.593 56.473 54.840 0.065 0.000 0.747 263 L CB -0.366 41.711 42.059 0.030 0.000 0.896 263 L HN 0.243 nan 8.230 nan 0.000 0.432 264 I N -0.312 120.321 120.570 0.105 0.000 2.226 264 I HA -0.263 3.907 4.170 0.000 0.000 0.245 264 I C 2.592 178.782 176.117 0.122 0.000 1.100 264 I CA 1.125 62.498 61.300 0.120 0.000 1.374 264 I CB -0.679 37.409 38.000 0.147 0.000 1.057 264 I HN 0.354 nan 8.210 nan 0.000 0.413 265 A N -0.147 122.747 122.820 0.123 0.000 1.978 265 A HA -0.280 4.040 4.320 0.000 0.000 0.220 265 A C 2.322 179.950 177.584 0.073 0.000 1.170 265 A CA 1.720 53.808 52.037 0.086 0.000 0.636 265 A CB -0.889 18.158 19.000 0.078 0.000 0.810 265 A HN 0.494 nan 8.150 nan 0.000 0.448 266 H N 0.066 119.154 119.070 0.031 0.000 2.333 266 H HA 0.056 4.612 4.556 0.000 0.000 0.302 266 H C 1.844 177.184 175.328 0.021 0.000 1.075 266 H CA 1.715 57.776 56.048 0.022 0.000 1.348 266 H CB -0.211 29.563 29.762 0.020 0.000 1.393 266 H HN 0.423 nan 8.280 nan 0.000 0.509 267 L N 0.482 121.844 121.223 0.232 0.000 2.265 267 L HA -0.110 4.230 4.340 0.000 0.000 0.215 267 L C 2.348 179.270 176.870 0.086 0.000 1.117 267 L CA 0.925 55.864 54.840 0.165 0.000 0.782 267 L CB -0.249 41.884 42.059 0.123 0.000 0.914 267 L HN 0.134 nan 8.230 nan 0.000 0.441 268 S N -0.960 114.773 115.700 0.054 0.000 2.555 268 S HA -0.017 4.453 4.470 0.000 0.000 0.230 268 S C 0.795 175.380 174.600 -0.025 0.000 0.978 268 S CA 0.628 58.839 58.200 0.017 0.000 0.934 268 S CB -0.219 62.990 63.200 0.015 0.000 0.766 268 S HN 0.374 nan 8.310 nan 0.000 0.533 269 K N 0.608 120.980 120.400 -0.047 0.000 2.102 269 K HA 0.406 4.726 4.320 0.000 0.000 0.244 269 K C 1.030 177.592 176.600 -0.063 0.000 1.021 269 K CA 0.106 56.346 56.287 -0.078 0.000 0.913 269 K CB 0.161 32.573 32.500 -0.146 0.000 1.062 269 K HN 0.127 nan 8.250 nan 0.000 0.485 270 G N 1.708 110.468 108.800 -0.067 0.000 2.422 270 G HA2 -0.291 3.670 3.960 0.000 0.000 0.301 270 G HA3 -0.291 3.670 3.960 0.000 0.000 0.301 270 G C 0.147 174.996 174.900 -0.084 0.000 0.981 270 G CA 0.742 45.805 45.100 -0.062 0.000 0.994 270 G HN 0.639 nan 8.290 nan 0.000 0.514 271 L N 0.000 121.152 121.223 -0.118 0.000 2.949 271 L HA 0.000 4.340 4.340 0.000 0.000 0.249 271 L CA 0.000 54.715 54.840 -0.208 0.000 0.813 271 L CB 0.000 41.941 42.059 -0.197 0.000 0.961 271 L HN 0.000 nan 8.230 nan 0.000 0.502