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 2vhl_1_A DATA FIRST_RESID 3 DATA SEQUENCE ESLLIKDIAI VTENEVIKNG YVGINDGKIS TVSTERPKEP YSKEIQAPAD DATA SEQUENCE SVLLPGMIDI HIHGGYGADT MDASFSTLDI MSSRLPEEGT TSFLATTITQ DATA SEQUENCE EHGNISQALV NAREWKAAEE SSLLGAELLG IHLEGPFVSP KRAGAQPKEW DATA SEQUENCE IRPSDVELFK KWQQEAGGLI KIVTLAPEED QHFELIRHLK DESIIASMGH DATA SEQUENCE TDADSALLSD AAKAGASHMT HLYNAMSPFH HREPGVIGTA LAHDGFVTEL DATA SEQUENCE IADGIHSHPL AAKLAFLAKG SSKLILITDS MRAKGLKDGV YEFGGQSVTV DATA SEQUENCE RGRTALLSDG TLAGSILKMN EGARHMREFT NCSWTDIANI TSENAAKQLG DATA SEQUENCE IFDRKGSVTV GKDADLVIVS SDCEVILTIC RGNIAFISKE AD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.637 176.600 0.061 0.000 1.382 3 E CA 0.000 56.422 56.400 0.037 0.000 0.976 3 E CB 0.000 29.720 29.700 0.034 0.000 0.812 4 S N 3.152 118.903 115.700 0.084 0.000 2.563 4 S HA 0.321 4.791 4.470 -0.000 0.000 0.284 4 S C 0.051 174.786 174.600 0.224 0.000 1.331 4 S CA -0.273 58.030 58.200 0.171 0.000 1.047 4 S CB 0.690 63.986 63.200 0.160 0.000 0.859 4 S HN 0.486 nan 8.310 nan 0.000 0.514 5 L N 2.242 123.597 121.223 0.220 0.000 2.455 5 L HA 0.663 5.003 4.340 -0.000 0.000 0.264 5 L C -1.645 175.082 176.870 -0.238 0.000 0.968 5 L CA -1.042 53.820 54.840 0.038 0.000 0.827 5 L CB 2.000 44.060 42.059 0.001 0.000 1.317 5 L HN 0.848 nan 8.230 nan 0.000 0.407 6 L N 5.129 126.171 121.223 -0.301 0.000 2.381 6 L HA 0.608 4.947 4.340 -0.000 0.000 0.274 6 L C -1.147 175.608 176.870 -0.192 0.000 0.988 6 L CA -0.007 54.560 54.840 -0.454 0.000 0.824 6 L CB 1.746 43.448 42.059 -0.595 0.000 1.263 6 L HN 0.419 nan 8.230 nan 0.000 0.410 7 I N 4.826 125.297 120.570 -0.165 0.000 2.336 7 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 7 I C -0.279 175.743 176.117 -0.157 0.000 0.991 7 I CA -0.553 60.668 61.300 -0.131 0.000 1.227 7 I CB 1.171 39.098 38.000 -0.122 0.000 1.366 7 I HN 0.502 nan 8.210 nan 0.000 0.466 8 K N 5.349 125.634 120.400 -0.191 0.000 2.292 8 K HA 0.305 4.625 4.320 -0.000 0.000 0.257 8 K C -1.013 175.298 176.600 -0.482 0.000 0.940 8 K CA -0.770 55.306 56.287 -0.353 0.000 0.811 8 K CB 1.364 33.812 32.500 -0.087 0.000 1.120 8 K HN 0.563 nan 8.250 nan 0.000 0.428 9 D N 1.900 121.770 120.400 -0.884 0.000 2.746 9 D HA -0.213 4.427 4.640 -0.000 0.000 0.241 9 D C -0.705 175.404 176.300 -0.318 0.000 1.140 9 D CA 0.971 54.641 54.000 -0.550 0.000 0.707 9 D CB -0.773 39.842 40.800 -0.309 0.000 1.034 9 D HN 0.477 nan 8.370 nan 0.000 0.423 10 I N -0.587 119.801 120.570 -0.304 0.000 2.730 10 I HA 0.511 4.681 4.170 -0.000 0.000 0.298 10 I C -0.366 175.643 176.117 -0.181 0.000 1.089 10 I CA -0.821 60.351 61.300 -0.214 0.000 1.041 10 I CB 1.716 39.596 38.000 -0.201 0.000 1.235 10 I HN 0.122 nan 8.210 nan 0.000 0.423 11 A N 7.906 130.621 122.820 -0.174 0.000 2.451 11 A HA 0.468 4.788 4.320 -0.000 0.000 0.266 11 A C -0.495 176.984 177.584 -0.175 0.000 1.119 11 A CA 0.126 52.065 52.037 -0.164 0.000 0.786 11 A CB -0.381 18.503 19.000 -0.192 0.000 1.061 11 A HN 0.574 nan 8.150 nan 0.000 0.503 12 I N 3.255 123.754 120.570 -0.120 0.000 2.354 12 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 12 I C -0.494 175.587 176.117 -0.060 0.000 0.989 12 I CA -0.767 60.477 61.300 -0.094 0.000 1.188 12 I CB 1.913 39.876 38.000 -0.062 0.000 1.342 12 I HN 0.272 nan 8.210 nan 0.000 0.457 13 V N 5.595 125.478 119.914 -0.052 0.000 2.320 13 V HA 0.179 4.299 4.120 -0.000 0.000 0.265 13 V C 0.752 176.867 176.094 0.034 0.000 1.048 13 V CA -0.423 61.881 62.300 0.008 0.000 0.865 13 V CB 0.576 32.421 31.823 0.037 0.000 1.043 13 V HN 0.911 nan 8.190 nan 0.000 0.474 14 T N 0.440 115.019 114.554 0.043 0.000 2.814 14 T HA 0.258 4.608 4.350 -0.000 0.000 0.284 14 T C 1.182 175.934 174.700 0.087 0.000 0.998 14 T CA -0.073 62.058 62.100 0.052 0.000 0.935 14 T CB 1.148 70.040 68.868 0.040 0.000 1.167 14 T HN 0.601 nan 8.240 nan 0.000 0.545 15 E N 0.516 120.779 120.200 0.106 0.000 2.086 15 E HA -0.256 4.094 4.350 -0.000 0.000 0.200 15 E C 1.305 177.977 176.600 0.120 0.000 1.012 15 E CA 2.016 58.510 56.400 0.157 0.000 0.812 15 E CB -0.180 29.638 29.700 0.197 0.000 0.743 15 E HN 0.761 nan 8.360 nan 0.000 0.453 16 N N -0.682 118.073 118.700 0.091 0.000 2.159 16 N HA 0.069 4.809 4.740 -0.000 0.000 0.217 16 N C -0.734 174.816 175.510 0.067 0.000 1.223 16 N CA -0.066 53.029 53.050 0.076 0.000 0.896 16 N CB 0.908 39.435 38.487 0.066 0.000 1.064 16 N HN 0.205 nan 8.380 nan 0.000 0.518 17 E N -0.750 119.490 120.200 0.065 0.000 2.454 17 E HA 0.351 4.700 4.350 -0.000 0.000 0.279 17 E C -1.607 175.028 176.600 0.058 0.000 1.029 17 E CA -0.998 55.438 56.400 0.059 0.000 0.831 17 E CB 1.768 31.496 29.700 0.046 0.000 1.405 17 E HN -0.178 nan 8.360 nan 0.000 0.463 18 V N 2.062 122.008 119.914 0.054 0.000 2.350 18 V HA 0.427 4.547 4.120 -0.000 0.000 0.285 18 V C -0.723 175.381 176.094 0.017 0.000 1.014 18 V CA -0.641 61.680 62.300 0.036 0.000 0.831 18 V CB 0.630 32.488 31.823 0.059 0.000 1.000 18 V HN 0.630 nan 8.190 nan 0.000 0.433 19 I N 7.255 127.825 120.570 -0.001 0.000 2.436 19 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 19 I C 1.457 177.558 176.117 -0.026 0.000 1.083 19 I CA -0.025 61.272 61.300 -0.005 0.000 1.372 19 I CB 0.846 38.845 38.000 -0.003 0.000 1.408 19 I HN 0.701 nan 8.210 nan 0.000 0.516 20 K N 4.087 124.479 120.400 -0.015 0.000 2.063 20 K HA -0.111 4.208 4.320 -0.000 0.000 0.208 20 K C 0.763 177.333 176.600 -0.050 0.000 1.048 20 K CA 1.202 57.473 56.287 -0.026 0.000 0.928 20 K CB 0.055 32.550 32.500 -0.007 0.000 0.713 20 K HN 0.616 nan 8.250 nan 0.000 0.442 21 N N -0.416 118.259 118.700 -0.042 0.000 2.549 21 N HA 0.177 4.917 4.740 -0.000 0.000 0.290 21 N C -1.363 174.106 175.510 -0.069 0.000 1.122 21 N CA -0.126 52.878 53.050 -0.077 0.000 0.885 21 N CB 1.831 40.284 38.487 -0.057 0.000 1.455 21 N HN 0.147 nan 8.380 nan 0.000 0.521 22 G N 1.462 110.172 108.800 -0.150 0.000 2.866 22 G HA2 0.627 4.587 3.960 -0.000 0.000 0.289 22 G HA3 0.627 4.587 3.960 -0.000 0.000 0.289 22 G C -2.126 172.594 174.900 -0.300 0.000 1.396 22 G CA -0.269 44.789 45.100 -0.071 0.000 0.848 22 G HN 0.381 nan 8.290 nan 0.000 0.515 23 Y N -1.327 118.940 120.300 -0.055 0.000 2.477 23 Y HA 0.599 5.149 4.550 -0.000 0.000 0.347 23 Y C -0.264 175.584 175.900 -0.087 0.000 0.981 23 Y CA -0.806 57.248 58.100 -0.076 0.000 1.033 23 Y CB 2.857 41.277 38.460 -0.067 0.000 1.245 23 Y HN 0.319 nan 8.280 nan 0.000 0.455 24 V N 2.389 122.301 119.914 -0.004 0.000 2.483 24 V HA 0.779 4.899 4.120 -0.000 0.000 0.297 24 V C 0.040 176.044 176.094 -0.150 0.000 1.027 24 V CA -0.791 61.479 62.300 -0.050 0.000 0.855 24 V CB 1.700 33.487 31.823 -0.059 0.000 0.995 24 V HN 0.932 nan 8.190 nan 0.000 0.424 25 G N 4.216 112.918 108.800 -0.163 0.000 2.400 25 G HA2 0.826 4.786 3.960 -0.000 0.000 0.333 25 G HA3 0.826 4.786 3.960 -0.000 0.000 0.333 25 G C -1.142 173.717 174.900 -0.067 0.000 1.143 25 G CA -0.541 44.344 45.100 -0.357 0.000 0.914 25 G HN 0.589 nan 8.290 nan 0.000 0.480 26 I N 1.378 121.947 120.570 -0.002 0.000 2.582 26 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 26 I C -0.938 175.286 176.117 0.177 0.000 1.066 26 I CA -0.848 60.495 61.300 0.072 0.000 1.053 26 I CB 2.527 40.535 38.000 0.013 0.000 1.241 26 I HN 0.310 nan 8.210 nan 0.000 0.421 27 N N 4.946 123.720 118.700 0.123 0.000 2.324 27 N HA 0.180 4.920 4.740 -0.000 0.000 0.285 27 N C -1.430 174.112 175.510 0.053 0.000 1.076 27 N CA -0.502 52.609 53.050 0.102 0.000 0.864 27 N CB 2.456 40.998 38.487 0.091 0.000 1.632 27 N HN 0.634 nan 8.380 nan 0.000 0.478 28 D N 1.485 121.907 120.400 0.037 0.000 2.701 28 D HA -0.211 4.429 4.640 -0.000 0.000 0.235 28 D C 1.013 177.324 176.300 0.019 0.000 1.155 28 D CA 1.652 55.665 54.000 0.021 0.000 0.649 28 D CB -1.143 39.664 40.800 0.011 0.000 1.050 28 D HN 1.060 nan 8.370 nan 0.000 0.425 29 G N -1.204 107.610 108.800 0.024 0.000 2.195 29 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.246 29 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.246 29 G C 0.298 175.208 174.900 0.016 0.000 0.984 29 G CA 0.668 45.779 45.100 0.018 0.000 0.633 29 G HN 0.423 nan 8.290 nan 0.000 0.525 30 K N 0.019 120.430 120.400 0.019 0.000 2.281 30 K HA 0.659 4.979 4.320 -0.000 0.000 0.242 30 K C 0.179 176.789 176.600 0.017 0.000 0.971 30 K CA -1.062 55.232 56.287 0.012 0.000 0.834 30 K CB 1.890 34.394 32.500 0.006 0.000 1.181 30 K HN 0.198 nan 8.250 nan 0.000 0.435 31 I N 2.070 122.643 120.570 0.005 0.000 2.436 31 I HA -0.075 4.095 4.170 -0.000 0.000 0.289 31 I C 1.257 177.384 176.117 0.016 0.000 1.083 31 I CA 0.287 61.590 61.300 0.005 0.000 1.372 31 I CB 0.570 38.564 38.000 -0.010 0.000 1.408 31 I HN 0.678 nan 8.210 nan 0.000 0.516 32 S N 2.259 117.984 115.700 0.041 0.000 2.505 32 S HA 0.096 4.566 4.470 -0.000 0.000 0.216 32 S C 0.664 175.299 174.600 0.059 0.000 1.018 32 S CA -0.211 58.023 58.200 0.056 0.000 0.911 32 S CB 0.529 63.781 63.200 0.088 0.000 0.818 32 S HN 0.685 nan 8.310 nan 0.000 0.497 33 T N 1.005 115.590 114.554 0.052 0.000 3.105 33 T HA 0.573 4.923 4.350 -0.000 0.000 0.321 33 T C -2.058 172.659 174.700 0.027 0.000 1.135 33 T CA -0.453 61.675 62.100 0.048 0.000 1.053 33 T CB 1.694 70.612 68.868 0.083 0.000 1.133 33 T HN 0.068 nan 8.240 nan 0.000 0.463 34 V N 3.965 123.896 119.914 0.027 0.000 2.447 34 V HA 0.839 4.959 4.120 -0.000 0.000 0.292 34 V C -0.134 175.984 176.094 0.040 0.000 1.021 34 V CA -0.622 61.695 62.300 0.027 0.000 0.850 34 V CB 1.365 33.196 31.823 0.012 0.000 1.005 34 V HN 0.980 nan 8.190 nan 0.000 0.426 35 S N 2.152 117.893 115.700 0.069 0.000 2.596 35 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 35 S C 0.886 175.566 174.600 0.133 0.000 1.155 35 S CA 0.269 58.514 58.200 0.075 0.000 0.827 35 S CB 2.251 65.481 63.200 0.050 0.000 1.130 35 S HN 0.940 nan 8.310 nan 0.000 0.467 36 T N -0.128 114.490 114.554 0.106 0.000 3.113 36 T HA 0.266 4.616 4.350 -0.000 0.000 0.256 36 T C 0.125 174.943 174.700 0.197 0.000 1.131 36 T CA 0.418 62.601 62.100 0.138 0.000 1.074 36 T CB -0.233 68.680 68.868 0.075 0.000 0.944 36 T HN 0.529 nan 8.240 nan 0.000 0.516 37 E N 1.141 121.390 120.200 0.081 0.000 2.266 37 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 37 E C -0.814 175.509 176.600 -0.462 0.000 0.879 37 E CA -0.966 55.363 56.400 -0.117 0.000 0.762 37 E CB 2.063 31.715 29.700 -0.080 0.000 1.199 37 E HN 0.109 nan 8.360 nan 0.000 0.422 38 R N 3.144 123.110 120.500 -0.889 0.000 2.480 38 R HA 0.060 4.400 4.340 -0.000 0.000 0.303 38 R C -1.932 174.138 176.300 -0.382 0.000 0.985 38 R CA -0.791 54.701 56.100 -1.014 0.000 1.051 38 R CB -0.049 29.827 30.300 -0.706 0.000 0.935 38 R HN 0.285 nan 8.270 nan 0.000 0.410 39 P HA 0.011 nan 4.420 nan 0.000 0.268 39 P C -0.155 177.138 177.300 -0.012 0.000 1.208 39 P CA -0.237 62.843 63.100 -0.034 0.000 0.777 39 P CB 0.725 32.498 31.700 0.122 0.000 0.875 40 K N 0.594 120.989 120.400 -0.008 0.000 2.062 40 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 40 K C 0.873 177.461 176.600 -0.021 0.000 1.051 40 K CA 0.991 57.266 56.287 -0.020 0.000 0.941 40 K CB -0.469 32.015 32.500 -0.027 0.000 0.719 40 K HN 0.596 nan 8.250 nan 0.000 0.440 41 E N 2.496 122.677 120.200 -0.031 0.000 2.415 41 E HA 0.036 4.386 4.350 -0.000 0.000 0.262 41 E C -2.208 174.265 176.600 -0.212 0.000 1.038 41 E CA -1.593 54.723 56.400 -0.141 0.000 0.921 41 E CB -0.448 29.124 29.700 -0.214 0.000 0.950 41 E HN 0.070 nan 8.360 nan 0.000 0.438 42 P HA 0.189 nan 4.420 nan 0.000 0.279 42 P C -1.335 175.726 177.300 -0.398 0.000 1.239 42 P CA -0.208 62.778 63.100 -0.191 0.000 0.789 42 P CB 0.247 31.874 31.700 -0.122 0.000 0.933 43 Y N 0.100 120.398 120.300 -0.003 0.000 2.376 43 Y HA 0.182 4.732 4.550 -0.000 0.000 0.340 43 Y C 1.912 177.812 175.900 0.001 0.000 0.965 43 Y CA -0.099 58.002 58.100 0.002 0.000 1.078 43 Y CB 2.053 40.519 38.460 0.010 0.000 1.193 43 Y HN 0.285 nan 8.280 nan 0.000 0.452 44 S N 1.752 117.533 115.700 0.135 0.000 2.359 44 S HA -0.158 4.311 4.470 -0.000 0.000 0.224 44 S C 0.521 175.166 174.600 0.074 0.000 1.035 44 S CA 1.284 59.528 58.200 0.074 0.000 1.018 44 S CB -0.042 63.189 63.200 0.052 0.000 0.876 44 S HN 0.539 nan 8.310 nan 0.000 0.448 45 K N 1.119 121.573 120.400 0.090 0.000 2.316 45 K HA 0.322 4.642 4.320 -0.000 0.000 0.251 45 K C -1.509 175.126 176.600 0.058 0.000 0.934 45 K CA -0.456 55.865 56.287 0.056 0.000 0.802 45 K CB 1.296 33.813 32.500 0.029 0.000 1.171 45 K HN 0.071 nan 8.250 nan 0.000 0.426 46 E N 4.051 124.271 120.200 0.032 0.000 2.248 46 E HA 0.351 4.701 4.350 -0.000 0.000 0.267 46 E C -0.851 175.741 176.600 -0.013 0.000 0.877 46 E CA -0.770 55.635 56.400 0.009 0.000 0.759 46 E CB 2.236 31.958 29.700 0.037 0.000 1.182 46 E HN 0.425 nan 8.360 nan 0.000 0.418 47 I N 2.316 122.862 120.570 -0.039 0.000 2.354 47 I HA 0.112 4.281 4.170 -0.000 0.000 0.292 47 I C -0.321 175.760 176.117 -0.059 0.000 0.989 47 I CA -0.769 60.501 61.300 -0.050 0.000 1.188 47 I CB 1.576 39.539 38.000 -0.062 0.000 1.342 47 I HN 0.348 nan 8.210 nan 0.000 0.457 48 Q N 5.785 125.554 119.800 -0.052 0.000 2.377 48 Q HA 0.492 4.831 4.340 -0.000 0.000 0.249 48 Q C -0.403 175.551 176.000 -0.077 0.000 1.005 48 Q CA -0.405 55.361 55.803 -0.062 0.000 0.912 48 Q CB 1.279 29.993 28.738 -0.040 0.000 1.223 48 Q HN 0.713 nan 8.270 nan 0.000 0.459 49 A N 6.424 129.181 122.820 -0.104 0.000 2.520 49 A HA 0.397 4.717 4.320 -0.000 0.000 0.245 49 A C -1.916 175.614 177.584 -0.090 0.000 1.072 49 A CA -0.983 50.990 52.037 -0.106 0.000 0.761 49 A CB -0.495 18.422 19.000 -0.138 0.000 1.004 49 A HN 0.728 nan 8.150 nan 0.000 0.499 50 P HA 0.072 nan 4.420 nan 0.000 0.272 50 P C 1.117 178.376 177.300 -0.068 0.000 1.243 50 P CA 0.582 63.644 63.100 -0.063 0.000 0.803 50 P CB 0.395 32.063 31.700 -0.054 0.000 0.974 51 A N 0.927 123.715 122.820 -0.053 0.000 1.829 51 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 51 A C 1.291 178.840 177.584 -0.059 0.000 1.207 51 A CA 1.999 54.006 52.037 -0.050 0.000 0.622 51 A CB -1.296 17.684 19.000 -0.034 0.000 0.846 51 A HN 0.519 nan 8.150 nan 0.000 0.447 52 D N -0.088 120.282 120.400 -0.050 0.000 2.395 52 D HA 0.178 4.818 4.640 -0.000 0.000 0.226 52 D C 0.718 176.961 176.300 -0.094 0.000 1.146 52 D CA 0.559 54.527 54.000 -0.054 0.000 0.830 52 D CB -0.090 40.699 40.800 -0.018 0.000 0.958 52 D HN 0.463 nan 8.370 nan 0.000 0.501 53 S N -0.646 114.985 115.700 -0.115 0.000 2.596 53 S HA 0.389 4.859 4.470 -0.000 0.000 0.260 53 S C 0.216 174.665 174.600 -0.252 0.000 1.336 53 S CA -0.481 57.624 58.200 -0.157 0.000 0.993 53 S CB 1.379 64.505 63.200 -0.124 0.000 0.923 53 S HN -0.093 nan 8.310 nan 0.000 0.567 54 V N 1.322 121.042 119.914 -0.323 0.000 2.808 54 V HA 0.475 4.595 4.120 -0.000 0.000 0.308 54 V C -0.926 174.983 176.094 -0.309 0.000 1.099 54 V CA -0.827 61.203 62.300 -0.451 0.000 0.920 54 V CB 1.607 32.874 31.823 -0.927 0.000 1.014 54 V HN 0.901 nan 8.190 nan 0.000 0.425 55 L N 5.175 126.253 121.223 -0.242 0.000 2.264 55 L HA 0.646 4.986 4.340 -0.000 0.000 0.289 55 L C -0.722 176.074 176.870 -0.123 0.000 1.044 55 L CA 0.354 55.103 54.840 -0.152 0.000 0.807 55 L CB 0.762 42.749 42.059 -0.120 0.000 1.192 55 L HN 0.572 nan 8.230 nan 0.000 0.425 56 L N 6.731 127.908 121.223 -0.078 0.000 2.322 56 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 56 L C -2.073 174.804 176.870 0.012 0.000 1.012 56 L CA -2.064 52.765 54.840 -0.017 0.000 0.815 56 L CB 2.114 44.183 42.059 0.015 0.000 1.295 56 L HN 0.495 nan 8.230 nan 0.000 0.438 57 P HA 0.035 nan 4.420 nan 0.000 0.271 57 P C -0.173 177.164 177.300 0.060 0.000 1.216 57 P CA -0.184 62.950 63.100 0.056 0.000 0.776 57 P CB 0.492 32.246 31.700 0.089 0.000 0.881 58 G N 3.646 112.480 108.800 0.056 0.000 2.321 58 G HA2 0.149 4.109 3.960 -0.000 0.000 0.237 58 G HA3 0.149 4.109 3.960 -0.000 0.000 0.237 58 G C 0.352 175.297 174.900 0.075 0.000 1.282 58 G CA -0.464 44.672 45.100 0.061 0.000 0.886 58 G HN 0.426 nan 8.290 nan 0.000 0.528 59 M N 1.117 120.759 119.600 0.069 0.000 2.242 59 M HA 0.336 4.815 4.480 -0.000 0.000 0.344 59 M C -0.052 176.304 176.300 0.093 0.000 1.140 59 M CA 0.370 55.716 55.300 0.076 0.000 1.160 59 M CB 1.095 33.731 32.600 0.060 0.000 1.491 59 M HN 0.236 nan 8.290 nan 0.000 0.459 60 I N 1.269 121.900 120.570 0.102 0.000 2.418 60 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 60 I C -0.756 175.437 176.117 0.127 0.000 1.008 60 I CA -0.627 60.746 61.300 0.123 0.000 1.104 60 I CB 1.652 39.722 38.000 0.116 0.000 1.264 60 I HN 0.530 nan 8.210 nan 0.000 0.438 61 D N 6.875 127.370 120.400 0.159 0.000 2.392 61 D HA 0.315 4.955 4.640 -0.000 0.000 0.228 61 D C 0.676 177.092 176.300 0.195 0.000 1.074 61 D CA -0.436 53.658 54.000 0.157 0.000 0.838 61 D CB 1.339 42.220 40.800 0.136 0.000 1.067 61 D HN 0.585 nan 8.370 nan 0.000 0.511 62 I N 0.923 121.608 120.570 0.192 0.000 3.793 62 I HA 0.274 4.444 4.170 -0.000 0.000 0.315 62 I C 0.145 176.465 176.117 0.338 0.000 1.275 62 I CA 0.039 61.468 61.300 0.215 0.000 1.214 62 I CB 0.024 38.132 38.000 0.180 0.000 1.018 62 I HN 0.278 nan 8.210 nan 0.000 0.439 63 H N 1.892 121.054 119.070 0.153 0.000 3.021 63 H HA 0.608 5.164 4.556 -0.000 0.000 0.293 63 H C -1.555 173.750 175.328 -0.038 0.000 1.244 63 H CA -0.750 55.332 56.048 0.056 0.000 1.596 63 H CB 1.249 31.070 29.762 0.099 0.000 1.720 63 H HN 0.312 nan 8.280 nan 0.000 0.537 64 I N 4.790 125.423 120.570 0.106 0.000 2.627 64 I HA 0.149 4.319 4.170 -0.000 0.000 0.288 64 I C -0.351 175.715 176.117 -0.086 0.000 1.202 64 I CA -0.499 60.818 61.300 0.028 0.000 1.050 64 I CB 1.329 39.361 38.000 0.053 0.000 1.264 64 I HN 0.725 nan 8.210 nan 0.000 0.429 65 H N 5.503 124.609 119.070 0.060 0.000 2.384 65 H HA 0.319 4.875 4.556 -0.000 0.000 0.300 65 H C 0.865 176.177 175.328 -0.026 0.000 1.057 65 H CA 1.128 57.204 56.048 0.046 0.000 1.370 65 H CB 0.822 30.628 29.762 0.075 0.000 1.417 65 H HN 0.718 nan 8.280 nan 0.000 0.527 66 G N -1.577 107.221 108.800 -0.004 0.000 2.490 66 G HA2 0.465 4.425 3.960 -0.000 0.000 0.308 66 G HA3 0.465 4.425 3.960 -0.000 0.000 0.308 66 G C -1.082 173.708 174.900 -0.184 0.000 1.286 66 G CA -0.043 45.006 45.100 -0.086 0.000 0.825 66 G HN 0.539 nan 8.290 nan 0.000 0.479 67 G N -2.846 105.825 108.800 -0.215 0.000 2.340 67 G HA2 0.552 4.512 3.960 -0.000 0.000 0.298 67 G HA3 0.552 4.512 3.960 -0.000 0.000 0.298 67 G C -0.489 174.250 174.900 -0.269 0.000 1.498 67 G CA 0.299 45.148 45.100 -0.419 0.000 0.847 67 G HN 1.803 nan 8.290 nan 0.000 0.594 68 Y N -0.871 119.340 120.300 -0.148 0.000 3.589 68 Y HA -0.142 4.408 4.550 -0.000 0.000 0.218 68 Y C 2.057 177.913 175.900 -0.074 0.000 1.234 68 Y CA 1.990 60.026 58.100 -0.106 0.000 1.576 68 Y CB -1.386 37.015 38.460 -0.099 0.000 1.487 68 Y HN 2.577 nan 8.280 nan 0.000 0.616 69 G N -1.960 106.824 108.800 -0.027 0.000 2.195 69 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.246 69 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.246 69 G C 0.226 175.139 174.900 0.023 0.000 0.984 69 G CA -0.137 44.978 45.100 0.025 0.000 0.633 69 G HN 1.498 nan 8.290 nan 0.000 0.525 70 A N -0.251 122.568 122.820 -0.001 0.000 2.320 70 A HA 0.709 5.028 4.320 -0.000 0.000 0.334 70 A C -0.585 176.986 177.584 -0.022 0.000 1.147 70 A CA 0.135 52.170 52.037 -0.003 0.000 0.820 70 A CB 1.367 20.362 19.000 -0.007 0.000 1.218 70 A HN 0.379 nan 8.150 nan 0.000 0.482 71 D N 0.820 121.223 120.400 0.004 0.000 2.936 71 D HA 0.269 4.909 4.640 -0.000 0.000 0.238 71 D C 0.882 177.202 176.300 0.033 0.000 1.248 71 D CA -0.140 53.879 54.000 0.030 0.000 0.903 71 D CB 1.919 42.765 40.800 0.076 0.000 1.544 71 D HN 0.406 nan 8.370 nan 0.000 0.543 72 T N 2.812 117.391 114.554 0.042 0.000 2.701 72 T HA -0.221 4.129 4.350 -0.000 0.000 0.265 72 T C 1.938 176.644 174.700 0.010 0.000 1.032 72 T CA 1.417 63.528 62.100 0.019 0.000 1.158 72 T CB -0.073 68.813 68.868 0.030 0.000 0.854 72 T HN 0.492 nan 8.240 nan 0.000 0.463 73 M N 1.123 120.747 119.600 0.040 0.000 2.374 73 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 73 M C 1.570 177.870 176.300 0.001 0.000 1.067 73 M CA 0.921 56.226 55.300 0.009 0.000 1.103 73 M CB -1.133 31.481 32.600 0.024 0.000 1.402 73 M HN 0.180 nan 8.290 nan 0.000 0.444 74 D N 1.221 121.631 120.400 0.018 0.000 2.182 74 D HA -0.016 4.624 4.640 -0.000 0.000 0.201 74 D C 1.095 177.404 176.300 0.015 0.000 0.986 74 D CA 1.347 55.358 54.000 0.018 0.000 0.847 74 D CB -0.134 40.682 40.800 0.026 0.000 0.942 74 D HN 0.392 nan 8.370 nan 0.000 0.467 75 A N -0.172 122.655 122.820 0.012 0.000 2.846 75 A HA -0.141 4.179 4.320 -0.000 0.000 0.287 75 A C 0.614 178.242 177.584 0.072 0.000 1.469 75 A CA 0.829 52.883 52.037 0.029 0.000 0.757 75 A CB -2.147 16.860 19.000 0.011 0.000 1.033 75 A HN 0.374 nan 8.150 nan 0.000 0.516 76 S N -1.921 113.831 115.700 0.087 0.000 2.648 76 S HA 0.862 5.332 4.470 -0.000 0.000 0.305 76 S C 0.547 175.310 174.600 0.273 0.000 1.094 76 S CA -0.375 57.920 58.200 0.157 0.000 0.983 76 S CB 0.982 64.241 63.200 0.099 0.000 1.101 76 S HN 0.580 nan 8.310 nan 0.000 0.514 77 F N 1.470 121.469 119.950 0.081 0.000 2.171 77 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 77 F C 3.019 178.877 175.800 0.097 0.000 1.090 77 F CA 1.173 59.295 58.000 0.203 0.000 1.293 77 F CB -1.112 38.093 39.000 0.343 0.000 1.013 77 F HN 0.745 nan 8.300 nan 0.000 0.486 78 S N -0.681 115.175 115.700 0.260 0.000 2.400 78 S HA -0.189 4.281 4.470 -0.000 0.000 0.232 78 S C 2.120 176.744 174.600 0.040 0.000 1.025 78 S CA 1.957 60.244 58.200 0.146 0.000 0.993 78 S CB -0.491 62.776 63.200 0.112 0.000 0.808 78 S HN 0.409 nan 8.310 nan 0.000 0.478 79 T N 2.500 117.047 114.554 -0.011 0.000 2.652 79 T HA -0.049 4.301 4.350 -0.000 0.000 0.267 79 T C 1.665 176.250 174.700 -0.192 0.000 1.039 79 T CA 1.798 63.852 62.100 -0.077 0.000 1.153 79 T CB -0.396 68.428 68.868 -0.073 0.000 0.863 79 T HN 0.372 nan 8.240 nan 0.000 0.428 80 L N 0.487 121.443 121.223 -0.444 0.000 2.270 80 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 80 L C 2.340 178.940 176.870 -0.450 0.000 1.104 80 L CA 0.600 54.960 54.840 -0.799 0.000 0.804 80 L CB -0.413 40.489 42.059 -1.929 0.000 0.937 80 L HN 0.102 nan 8.230 nan 0.000 0.450 81 D N 0.653 121.021 120.400 -0.054 0.000 2.123 81 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 81 D C 2.241 178.595 176.300 0.090 0.000 0.992 81 D CA 1.449 55.597 54.000 0.248 0.000 0.833 81 D CB 0.032 40.990 40.800 0.262 0.000 0.954 81 D HN 0.322 nan 8.370 nan 0.000 0.455 82 I N 0.031 120.605 120.570 0.006 0.000 2.277 82 I HA -0.184 3.986 4.170 -0.000 0.000 0.243 82 I C 2.474 178.548 176.117 -0.070 0.000 1.094 82 I CA 0.656 61.946 61.300 -0.017 0.000 1.393 82 I CB -0.127 37.876 38.000 0.005 0.000 1.078 82 I HN -0.082 nan 8.210 nan 0.000 0.417 83 M N -0.250 119.278 119.600 -0.120 0.000 2.117 83 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 83 M C 2.588 178.691 176.300 -0.329 0.000 1.065 83 M CA 1.520 56.673 55.300 -0.244 0.000 1.114 83 M CB -0.384 32.004 32.600 -0.354 0.000 1.361 83 M HN 0.129 nan 8.290 nan 0.000 0.408 84 S N -0.105 115.501 115.700 -0.157 0.000 2.365 84 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 84 S C 2.018 176.624 174.600 0.009 0.000 1.039 84 S CA 1.997 60.232 58.200 0.058 0.000 1.033 84 S CB -0.151 63.237 63.200 0.313 0.000 0.887 84 S HN 0.448 nan 8.310 nan 0.000 0.447 85 S N 0.301 115.996 115.700 -0.010 0.000 2.395 85 S HA 0.133 4.603 4.470 -0.000 0.000 0.225 85 S C 1.957 176.487 174.600 -0.118 0.000 1.027 85 S CA 0.511 58.697 58.200 -0.023 0.000 0.965 85 S CB -0.082 63.114 63.200 -0.007 0.000 0.812 85 S HN 0.354 nan 8.310 nan 0.000 0.482 86 R N 0.611 120.969 120.500 -0.237 0.000 2.206 86 R HA 0.301 4.641 4.340 -0.000 0.000 0.198 86 R C 2.095 178.115 176.300 -0.468 0.000 0.986 86 R CA 0.152 55.959 56.100 -0.487 0.000 1.029 86 R CB -0.669 29.115 30.300 -0.860 0.000 0.966 86 R HN 0.368 nan 8.270 nan 0.000 0.487 87 L N 1.106 122.164 121.223 -0.275 0.000 2.129 87 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 87 L C -0.728 176.046 176.870 -0.160 0.000 1.087 87 L CA 1.525 56.259 54.840 -0.177 0.000 0.757 87 L CB -1.389 40.511 42.059 -0.266 0.000 0.896 87 L HN 0.052 nan 8.230 nan 0.000 0.434 88 P HA -0.179 nan 4.420 nan 0.000 0.223 88 P C 1.017 178.153 177.300 -0.274 0.000 1.144 88 P CA 1.140 64.181 63.100 -0.098 0.000 0.783 88 P CB -0.005 31.700 31.700 0.007 0.000 0.771 89 E N -0.085 119.816 120.200 -0.498 0.000 2.274 89 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 89 E C 1.305 177.539 176.600 -0.609 0.000 0.996 89 E CA 0.756 56.542 56.400 -1.024 0.000 0.840 89 E CB -0.216 29.000 29.700 -0.806 0.000 0.772 89 E HN 0.596 nan 8.360 nan 0.000 0.491 90 E N -0.453 119.573 120.200 -0.290 0.000 2.501 90 E HA 0.204 4.554 4.350 -0.000 0.000 0.200 90 E C 0.916 177.455 176.600 -0.101 0.000 1.016 90 E CA 0.322 56.629 56.400 -0.155 0.000 0.921 90 E CB 0.676 30.337 29.700 -0.065 0.000 1.034 90 E HN 0.152 nan 8.360 nan 0.000 0.468 91 G N 0.968 109.704 108.800 -0.107 0.000 2.157 91 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.239 91 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.239 91 G C 0.230 175.129 174.900 -0.001 0.000 0.982 91 G CA 0.262 45.343 45.100 -0.033 0.000 0.650 91 G HN 0.301 nan 8.290 nan 0.000 0.527 92 T N 1.372 115.918 114.554 -0.013 0.000 2.749 92 T HA 0.496 4.846 4.350 -0.000 0.000 0.295 92 T C 1.496 176.225 174.700 0.049 0.000 0.936 92 T CA 0.721 62.836 62.100 0.025 0.000 1.060 92 T CB 1.345 70.219 68.868 0.010 0.000 0.904 92 T HN 0.678 nan 8.240 nan 0.000 0.500 93 T N -1.055 113.554 114.554 0.092 0.000 2.975 93 T HA 0.299 4.649 4.350 -0.000 0.000 0.257 93 T C 0.678 175.479 174.700 0.168 0.000 1.003 93 T CA -0.182 61.984 62.100 0.110 0.000 0.932 93 T CB 0.257 69.175 68.868 0.084 0.000 1.087 93 T HN 0.601 nan 8.240 nan 0.000 0.512 94 S N 0.799 116.623 115.700 0.207 0.000 2.570 94 S HA 0.799 5.269 4.470 -0.000 0.000 0.270 94 S C -1.241 173.571 174.600 0.353 0.000 1.149 94 S CA -1.191 57.168 58.200 0.265 0.000 0.837 94 S CB 1.807 65.089 63.200 0.137 0.000 1.124 94 S HN 0.714 nan 8.310 nan 0.000 0.465 95 F N -0.722 119.257 119.950 0.048 0.000 2.713 95 F HA 0.807 5.333 4.527 -0.000 0.000 0.311 95 F C -2.419 173.403 175.800 0.037 0.000 1.141 95 F CA -1.468 56.556 58.000 0.040 0.000 0.939 95 F CB 0.822 39.836 39.000 0.024 0.000 1.325 95 F HN 0.491 nan 8.300 nan 0.000 0.453 96 L N 3.064 124.301 121.223 0.023 0.000 2.294 96 L HA 0.646 4.986 4.340 -0.000 0.000 0.283 96 L C 0.263 177.149 176.870 0.028 0.000 1.015 96 L CA -1.259 53.538 54.840 -0.072 0.000 0.831 96 L CB 0.573 42.654 42.059 0.036 0.000 1.217 96 L HN 0.929 nan 8.230 nan 0.000 0.420 97 A N 3.108 125.879 122.820 -0.083 0.000 2.524 97 A HA 0.459 4.779 4.320 -0.000 0.000 0.250 97 A C 0.313 177.879 177.584 -0.030 0.000 1.078 97 A CA 0.168 52.243 52.037 0.063 0.000 0.761 97 A CB -0.276 18.736 19.000 0.019 0.000 1.012 97 A HN 0.686 nan 8.150 nan 0.000 0.500 98 T N 2.770 117.266 114.554 -0.096 0.000 2.779 98 T HA 0.531 4.880 4.350 -0.000 0.000 0.280 98 T C 0.824 175.428 174.700 -0.160 0.000 0.987 98 T CA 0.078 62.016 62.100 -0.271 0.000 0.966 98 T CB 1.121 69.603 68.868 -0.643 0.000 0.933 98 T HN 0.917 nan 8.240 nan 0.000 0.442 99 T N 1.439 115.926 114.554 -0.112 0.000 2.771 99 T HA 0.743 5.093 4.350 -0.000 0.000 0.290 99 T C 0.097 174.839 174.700 0.070 0.000 1.005 99 T CA -0.760 61.317 62.100 -0.038 0.000 0.944 99 T CB 0.699 69.466 68.868 -0.168 0.000 1.147 99 T HN 0.558 nan 8.240 nan 0.000 0.534 100 I N -0.770 119.796 120.570 -0.006 0.000 2.969 100 I HA 0.338 4.508 4.170 -0.000 0.000 0.307 100 I C -0.380 175.650 176.117 -0.144 0.000 1.149 100 I CA -0.965 60.301 61.300 -0.058 0.000 1.008 100 I CB 2.373 40.276 38.000 -0.160 0.000 1.232 100 I HN 0.791 nan 8.210 nan 0.000 0.435 101 T N 5.151 119.620 114.554 -0.142 0.000 2.819 101 T HA 0.069 4.418 4.350 -0.000 0.000 0.282 101 T C -0.255 174.415 174.700 -0.050 0.000 1.013 101 T CA 0.398 62.449 62.100 -0.083 0.000 1.159 101 T CB -0.039 68.803 68.868 -0.043 0.000 1.007 101 T HN 0.416 nan 8.240 nan 0.000 0.514 102 Q N 0.820 120.581 119.800 -0.065 0.000 2.943 102 Q HA 0.164 4.504 4.340 -0.000 0.000 0.305 102 Q C -1.059 174.623 176.000 -0.530 0.000 0.873 102 Q CA -0.851 54.748 55.803 -0.341 0.000 0.773 102 Q CB 1.321 29.868 28.738 -0.319 0.000 1.501 102 Q HN 0.881 nan 8.270 nan 0.000 0.442 103 E N 1.422 120.888 120.200 -1.222 0.000 2.442 103 E HA -0.039 4.311 4.350 -0.000 0.000 0.262 103 E C 1.140 177.523 176.600 -0.362 0.000 1.004 103 E CA 0.496 56.325 56.400 -0.952 0.000 0.928 103 E CB 0.297 29.220 29.700 -1.296 0.000 0.937 103 E HN 0.675 nan 8.360 nan 0.000 0.446 104 H N 2.549 121.607 119.070 -0.019 0.000 2.422 104 H HA -0.117 4.439 4.556 -0.000 0.000 0.298 104 H C 1.485 176.940 175.328 0.212 0.000 1.098 104 H CA 1.466 57.678 56.048 0.274 0.000 1.315 104 H CB -0.507 29.418 29.762 0.272 0.000 1.382 104 H HN 0.660 nan 8.280 nan 0.000 0.523 105 G N 0.990 109.501 108.800 -0.483 0.000 2.448 105 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 105 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 105 G C 1.557 176.365 174.900 -0.154 0.000 1.135 105 G CA 0.382 45.334 45.100 -0.247 0.000 0.784 105 G HN 0.362 nan 8.290 nan 0.000 0.543 106 N N 0.634 119.196 118.700 -0.229 0.000 2.188 106 N HA -0.005 4.735 4.740 -0.000 0.000 0.184 106 N C 2.137 177.543 175.510 -0.172 0.000 1.018 106 N CA 0.571 53.502 53.050 -0.198 0.000 0.858 106 N CB -0.156 38.169 38.487 -0.270 0.000 0.989 106 N HN 0.351 nan 8.380 nan 0.000 0.426 107 I N 0.103 120.557 120.570 -0.193 0.000 2.286 107 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 107 I C 2.050 177.990 176.117 -0.294 0.000 1.104 107 I CA 0.631 61.724 61.300 -0.345 0.000 1.397 107 I CB -0.172 37.435 38.000 -0.654 0.000 1.072 107 I HN -0.002 nan 8.210 nan 0.000 0.417 108 S N 0.282 115.960 115.700 -0.037 0.000 2.365 108 S HA -0.274 4.196 4.470 -0.000 0.000 0.225 108 S C 1.983 176.589 174.600 0.009 0.000 1.039 108 S CA 1.510 59.760 58.200 0.083 0.000 1.033 108 S CB -0.296 63.035 63.200 0.219 0.000 0.887 108 S HN 0.464 nan 8.310 nan 0.000 0.447 109 Q N 0.430 120.220 119.800 -0.017 0.000 2.084 109 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 109 Q C 2.527 178.517 176.000 -0.016 0.000 0.978 109 Q CA 1.391 57.188 55.803 -0.011 0.000 0.844 109 Q CB -0.357 28.366 28.738 -0.025 0.000 0.898 109 Q HN 0.605 nan 8.270 nan 0.000 0.426 110 A N 0.821 123.605 122.820 -0.061 0.000 1.902 110 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 110 A C 2.043 179.593 177.584 -0.057 0.000 1.181 110 A CA 1.149 53.149 52.037 -0.063 0.000 0.623 110 A CB -0.608 18.331 19.000 -0.102 0.000 0.818 110 A HN 0.282 nan 8.150 nan 0.000 0.443 111 L N -0.815 120.357 121.223 -0.085 0.000 2.109 111 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 111 L C 2.491 179.363 176.870 0.002 0.000 1.086 111 L CA 0.795 55.596 54.840 -0.065 0.000 0.760 111 L CB -0.558 41.439 42.059 -0.103 0.000 0.910 111 L HN 0.230 nan 8.230 nan 0.000 0.437 112 V N 0.250 120.182 119.914 0.029 0.000 2.307 112 V HA -0.289 3.831 4.120 -0.000 0.000 0.245 112 V C 2.370 178.533 176.094 0.114 0.000 1.045 112 V CA 2.014 64.355 62.300 0.069 0.000 1.024 112 V CB -0.784 31.082 31.823 0.071 0.000 0.651 112 V HN 0.578 nan 8.190 nan 0.000 0.449 113 N N 0.805 119.577 118.700 0.120 0.000 2.037 113 N HA -0.281 4.459 4.740 -0.000 0.000 0.196 113 N C 1.873 177.495 175.510 0.186 0.000 1.034 113 N CA 2.214 55.388 53.050 0.207 0.000 0.861 113 N CB -0.104 38.474 38.487 0.152 0.000 1.039 113 N HN 0.452 nan 8.380 nan 0.000 0.427 114 A N 1.708 124.574 122.820 0.077 0.000 1.908 114 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 114 A C 2.342 179.989 177.584 0.105 0.000 1.181 114 A CA 1.473 53.540 52.037 0.051 0.000 0.627 114 A CB -0.793 18.197 19.000 -0.017 0.000 0.818 114 A HN 0.482 nan 8.150 nan 0.000 0.445 115 R N -0.078 120.472 120.500 0.083 0.000 2.080 115 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 115 R C 2.033 178.389 176.300 0.093 0.000 1.137 115 R CA 2.008 58.153 56.100 0.074 0.000 0.943 115 R CB -0.338 30.000 30.300 0.063 0.000 0.846 115 R HN 0.700 nan 8.270 nan 0.000 0.431 116 E N -0.822 119.472 120.200 0.157 0.000 2.072 116 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 116 E C 1.649 178.295 176.600 0.078 0.000 0.985 116 E CA 1.326 57.863 56.400 0.229 0.000 0.801 116 E CB -0.301 29.643 29.700 0.406 0.000 0.750 116 E HN 0.476 nan 8.360 nan 0.000 0.452 117 W N 2.493 123.519 121.300 -0.457 0.000 2.355 117 W HA -0.201 4.459 4.660 -0.000 0.000 0.309 117 W C 2.262 178.512 176.519 -0.449 0.000 1.206 117 W CA 1.719 58.441 57.345 -1.039 0.000 1.284 117 W CB 0.054 28.936 29.460 -0.962 0.000 1.145 117 W HN -0.139 nan 8.180 nan 0.000 0.502 118 K N 0.113 120.524 120.400 0.019 0.000 2.032 118 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 118 K C 2.168 178.643 176.600 -0.208 0.000 1.048 118 K CA 1.846 58.064 56.287 -0.115 0.000 0.927 118 K CB -0.603 31.930 32.500 0.055 0.000 0.712 118 K HN 0.173 nan 8.250 nan 0.000 0.441 119 A N 0.905 123.662 122.820 -0.105 0.000 1.972 119 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 119 A C 2.238 179.764 177.584 -0.097 0.000 1.169 119 A CA 1.777 53.773 52.037 -0.069 0.000 0.635 119 A CB -0.667 18.333 19.000 -0.001 0.000 0.810 119 A HN 0.492 nan 8.150 nan 0.000 0.446 120 A N -0.576 122.153 122.820 -0.152 0.000 2.024 120 A HA -0.083 4.237 4.320 -0.000 0.000 0.220 120 A C 0.938 178.416 177.584 -0.175 0.000 1.164 120 A CA 1.332 53.297 52.037 -0.121 0.000 0.643 120 A CB -0.561 18.354 19.000 -0.141 0.000 0.806 120 A HN 0.668 nan 8.150 nan 0.000 0.451 121 E N -0.844 119.190 120.200 -0.275 0.000 2.328 121 E HA -0.254 4.095 4.350 -0.000 0.000 0.233 121 E C 0.383 176.850 176.600 -0.222 0.000 1.219 121 E CA 0.843 57.096 56.400 -0.245 0.000 0.717 121 E CB -1.231 28.384 29.700 -0.142 0.000 1.210 121 E HN 0.866 nan 8.360 nan 0.000 0.381 122 E N -0.101 119.915 120.200 -0.306 0.000 2.587 122 E HA 0.058 4.408 4.350 -0.000 0.000 0.260 122 E C 1.572 178.035 176.600 -0.229 0.000 0.928 122 E CA 0.222 56.499 56.400 -0.205 0.000 1.084 122 E CB -0.392 29.232 29.700 -0.127 0.000 2.100 122 E HN 0.078 nan 8.360 nan 0.000 0.551 123 S N 1.285 116.823 115.700 -0.271 0.000 2.442 123 S HA -0.112 4.358 4.470 -0.000 0.000 0.236 123 S C 2.008 176.430 174.600 -0.296 0.000 1.007 123 S CA 1.526 59.640 58.200 -0.144 0.000 0.965 123 S CB -0.262 63.020 63.200 0.136 0.000 0.773 123 S HN 0.341 nan 8.310 nan 0.000 0.504 124 S N 0.880 116.095 115.700 -0.809 0.000 2.547 124 S HA 0.109 4.579 4.470 -0.000 0.000 0.235 124 S C 1.506 175.953 174.600 -0.254 0.000 0.980 124 S CA 0.445 58.185 58.200 -0.767 0.000 0.941 124 S CB -0.546 61.989 63.200 -1.110 0.000 0.763 124 S HN 0.593 nan 8.310 nan 0.000 0.532 125 L N 0.300 121.410 121.223 -0.188 0.000 2.509 125 L HA 0.285 4.625 4.340 -0.000 0.000 0.222 125 L C 0.177 177.037 176.870 -0.017 0.000 1.123 125 L CA 0.107 54.898 54.840 -0.081 0.000 0.856 125 L CB -0.309 41.703 42.059 -0.078 0.000 0.985 125 L HN 0.296 nan 8.230 nan 0.000 0.456 126 L N -0.739 120.489 121.223 0.009 0.000 2.323 126 L HA 0.683 5.023 4.340 -0.000 0.000 0.265 126 L C 0.732 177.667 176.870 0.109 0.000 1.012 126 L CA 0.135 55.006 54.840 0.052 0.000 0.820 126 L CB 0.788 42.871 42.059 0.041 0.000 1.334 126 L HN 0.223 nan 8.230 nan 0.000 0.427 127 G N 1.367 110.225 108.800 0.096 0.000 2.601 127 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.252 127 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.252 127 G C 0.026 175.014 174.900 0.147 0.000 1.294 127 G CA -0.061 45.105 45.100 0.109 0.000 0.912 127 G HN 1.102 nan 8.290 nan 0.000 0.574 128 A N -0.001 122.920 122.820 0.168 0.000 2.477 128 A HA 0.533 4.853 4.320 -0.000 0.000 0.246 128 A C 0.636 178.466 177.584 0.409 0.000 1.078 128 A CA 1.116 53.304 52.037 0.252 0.000 0.770 128 A CB 0.334 19.451 19.000 0.195 0.000 1.011 128 A HN 1.020 nan 8.150 nan 0.000 0.494 129 E N 2.034 122.414 120.200 0.301 0.000 2.259 129 E HA 0.305 4.655 4.350 -0.000 0.000 0.281 129 E C -0.855 175.771 176.600 0.043 0.000 1.037 129 E CA -0.642 55.876 56.400 0.197 0.000 0.854 129 E CB 0.619 30.381 29.700 0.102 0.000 1.051 129 E HN 0.581 nan 8.360 nan 0.000 0.409 130 L N 6.395 127.591 121.223 -0.045 0.000 2.433 130 L HA 0.098 4.438 4.340 -0.000 0.000 0.284 130 L C 0.232 176.954 176.870 -0.247 0.000 1.120 130 L CA 0.446 55.018 54.840 -0.447 0.000 0.879 130 L CB 0.247 42.203 42.059 -0.172 0.000 1.232 130 L HN 0.818 nan 8.230 nan 0.000 0.454 131 L N 5.001 126.049 121.223 -0.292 0.000 2.418 131 L HA 0.333 4.673 4.340 -0.000 0.000 0.218 131 L C 1.246 178.045 176.870 -0.117 0.000 1.125 131 L CA 0.637 55.396 54.840 -0.134 0.000 0.835 131 L CB -0.591 41.416 42.059 -0.086 0.000 0.953 131 L HN 0.930 nan 8.230 nan 0.000 0.454 132 G N -0.621 108.075 108.800 -0.174 0.000 2.334 132 G HA2 0.103 4.063 3.960 -0.000 0.000 0.249 132 G HA3 0.103 4.063 3.960 -0.000 0.000 0.249 132 G C -1.553 173.272 174.900 -0.126 0.000 1.327 132 G CA -0.840 44.193 45.100 -0.111 0.000 0.979 132 G HN -0.201 nan 8.290 nan 0.000 0.471 133 I N 0.874 121.407 120.570 -0.062 0.000 2.569 133 I HA 0.410 4.579 4.170 -0.000 0.000 0.296 133 I C -0.433 175.699 176.117 0.025 0.000 1.028 133 I CA -0.493 60.785 61.300 -0.037 0.000 1.082 133 I CB 1.681 39.657 38.000 -0.039 0.000 1.264 133 I HN 0.744 nan 8.210 nan 0.000 0.429 134 H N 5.964 124.973 119.070 -0.102 0.000 2.581 134 H HA 0.360 4.916 4.556 -0.000 0.000 0.308 134 H C -1.092 174.157 175.328 -0.132 0.000 1.040 134 H CA -0.717 55.260 56.048 -0.118 0.000 1.231 134 H CB 1.393 31.050 29.762 -0.175 0.000 1.396 134 H HN 0.392 nan 8.280 nan 0.000 0.467 135 L N 5.918 127.266 121.223 0.208 0.000 2.295 135 L HA 0.179 4.519 4.340 -0.000 0.000 0.288 135 L C -0.268 176.655 176.870 0.088 0.000 1.079 135 L CA 0.157 55.037 54.840 0.067 0.000 0.830 135 L CB 0.527 42.661 42.059 0.125 0.000 1.200 135 L HN 0.804 nan 8.230 nan 0.000 0.438 136 E N 4.833 124.987 120.200 -0.077 0.000 2.055 136 E HA 0.505 4.855 4.350 -0.000 0.000 0.274 136 E C 0.176 176.720 176.600 -0.094 0.000 0.949 136 E CA -0.014 56.326 56.400 -0.099 0.000 0.775 136 E CB 0.876 30.429 29.700 -0.246 0.000 1.097 136 E HN 0.854 nan 8.360 nan 0.000 0.404 137 G N 5.095 113.855 108.800 -0.066 0.000 2.829 137 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.628 137 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.628 137 G C -2.143 172.589 174.900 -0.279 0.000 1.412 137 G CA -0.349 44.677 45.100 -0.125 0.000 0.864 137 G HN 0.544 nan 8.290 nan 0.000 0.544 138 P HA 0.221 nan 4.420 nan 0.000 0.255 138 P C 0.518 177.814 177.300 -0.006 0.000 1.248 138 P CA 0.195 63.197 63.100 -0.164 0.000 0.807 138 P CB 0.049 31.720 31.700 -0.050 0.000 1.150 139 F N 1.664 121.720 119.950 0.177 0.000 2.705 139 F HA 0.120 4.647 4.527 -0.000 0.000 0.355 139 F C 1.333 177.205 175.800 0.120 0.000 1.172 139 F CA -1.054 57.037 58.000 0.151 0.000 1.332 139 F CB -1.282 37.813 39.000 0.159 0.000 1.621 139 F HN -0.182 nan 8.300 nan 0.000 0.605 140 V N -2.918 117.138 119.914 0.237 0.000 3.204 140 V HA 0.637 4.756 4.120 -0.000 0.000 0.316 140 V C 0.269 176.465 176.094 0.170 0.000 1.160 140 V CA -1.286 61.129 62.300 0.191 0.000 1.044 140 V CB 1.459 33.365 31.823 0.138 0.000 1.136 140 V HN 0.072 nan 8.190 nan 0.000 0.455 141 S N 0.785 116.586 115.700 0.169 0.000 2.505 141 S HA 0.394 4.864 4.470 -0.000 0.000 0.276 141 S C -1.518 173.152 174.600 0.117 0.000 1.274 141 S CA -0.845 57.434 58.200 0.132 0.000 1.053 141 S CB 0.894 64.165 63.200 0.119 0.000 0.919 141 S HN 0.735 nan 8.310 nan 0.000 0.490 142 P HA -0.053 nan 4.420 nan 0.000 0.221 142 P C 0.520 177.856 177.300 0.061 0.000 1.145 142 P CA 1.141 64.280 63.100 0.065 0.000 0.795 142 P CB 0.141 31.869 31.700 0.046 0.000 0.775 143 K N -1.206 119.234 120.400 0.066 0.000 2.426 143 K HA 0.120 4.440 4.320 -0.000 0.000 0.193 143 K C 0.601 177.243 176.600 0.070 0.000 1.028 143 K CA 0.423 56.744 56.287 0.056 0.000 1.047 143 K CB 0.397 32.924 32.500 0.046 0.000 0.821 143 K HN -0.006 nan 8.250 nan 0.000 0.513 144 R N -0.279 120.284 120.500 0.106 0.000 2.635 144 R HA 0.243 4.583 4.340 -0.000 0.000 0.393 144 R C 0.377 176.826 176.300 0.249 0.000 1.070 144 R CA -0.040 56.139 56.100 0.131 0.000 1.118 144 R CB 0.664 31.032 30.300 0.113 0.000 1.341 144 R HN 0.044 nan 8.270 nan 0.000 0.628 145 A N 0.478 123.417 122.820 0.198 0.000 1.969 145 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 145 A C 1.496 179.249 177.584 0.281 0.000 1.169 145 A CA 1.482 53.645 52.037 0.211 0.000 0.635 145 A CB -0.241 18.812 19.000 0.090 0.000 0.810 145 A HN 0.548 nan 8.150 nan 0.000 0.445 146 G N -0.736 108.184 108.800 0.199 0.000 2.665 146 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.326 146 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.326 146 G C 1.286 176.247 174.900 0.101 0.000 1.231 146 G CA 1.558 46.748 45.100 0.149 0.000 0.992 146 G HN 1.624 nan 8.290 nan 0.000 0.549 147 A N -0.146 122.735 122.820 0.101 0.000 2.345 147 A HA 0.438 4.758 4.320 -0.000 0.000 0.225 147 A C 1.195 178.707 177.584 -0.121 0.000 1.243 147 A CA 0.858 52.893 52.037 -0.004 0.000 0.875 147 A CB 0.020 19.026 19.000 0.011 0.000 0.929 147 A HN 0.550 nan 8.150 nan 0.000 0.502 148 Q N 1.061 120.810 119.800 -0.085 0.000 2.289 148 Q HA 0.149 4.489 4.340 -0.000 0.000 0.273 148 Q C -2.500 173.455 176.000 -0.074 0.000 1.029 148 Q CA -1.677 54.031 55.803 -0.158 0.000 0.896 148 Q CB -0.019 28.589 28.738 -0.215 0.000 1.182 148 Q HN 0.170 nan 8.270 nan 0.000 0.385 149 P HA -0.029 nan 4.420 nan 0.000 0.260 149 P C 0.190 177.500 177.300 0.017 0.000 1.207 149 P CA 0.349 63.468 63.100 0.032 0.000 0.780 149 P CB 0.342 32.169 31.700 0.211 0.000 0.789 150 K N 3.066 123.442 120.400 -0.039 0.000 2.147 150 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 150 K C 1.735 178.269 176.600 -0.110 0.000 1.049 150 K CA 1.175 57.434 56.287 -0.048 0.000 0.936 150 K CB 0.012 32.484 32.500 -0.047 0.000 0.722 150 K HN 0.557 nan 8.250 nan 0.000 0.446 151 E N -0.126 119.914 120.200 -0.267 0.000 2.418 151 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 151 E C 0.682 176.955 176.600 -0.545 0.000 1.026 151 E CA 0.825 56.935 56.400 -0.483 0.000 0.862 151 E CB -0.157 29.121 29.700 -0.703 0.000 0.799 151 E HN 0.517 nan 8.360 nan 0.000 0.518 152 W N 1.148 122.458 121.300 0.016 0.000 3.127 152 W HA 0.417 5.077 4.660 -0.000 0.000 0.344 152 W C 0.504 177.052 176.519 0.048 0.000 1.151 152 W CA -0.850 56.516 57.345 0.034 0.000 1.765 152 W CB 0.339 29.808 29.460 0.015 0.000 1.085 152 W HN -0.208 nan 8.180 nan 0.000 0.596 153 I N 3.944 124.622 120.570 0.180 0.000 2.588 153 I HA 0.168 4.338 4.170 -0.000 0.000 0.283 153 I C 0.700 176.927 176.117 0.183 0.000 1.119 153 I CA 0.089 61.482 61.300 0.155 0.000 1.419 153 I CB 0.421 38.479 38.000 0.098 0.000 1.394 153 I HN 0.007 nan 8.210 nan 0.000 0.562 154 R N 5.600 126.248 120.500 0.246 0.000 2.707 154 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 154 R C -3.272 173.227 176.300 0.331 0.000 1.011 154 R CA -2.003 54.256 56.100 0.265 0.000 0.893 154 R CB 1.261 31.743 30.300 0.303 0.000 1.233 154 R HN 0.133 nan 8.270 nan 0.000 0.464 155 P HA -0.029 nan 4.420 nan 0.000 0.271 155 P C -0.186 177.120 177.300 0.010 0.000 1.233 155 P CA -0.132 63.041 63.100 0.122 0.000 0.789 155 P CB 0.505 32.226 31.700 0.035 0.000 0.951 156 S N 0.312 115.892 115.700 -0.200 0.000 2.558 156 S HA 0.086 4.556 4.470 -0.000 0.000 0.288 156 S C -0.069 174.113 174.600 -0.696 0.000 1.318 156 S CA -0.104 57.605 58.200 -0.818 0.000 1.056 156 S CB -0.024 62.893 63.200 -0.471 0.000 0.853 156 S HN 0.481 nan 8.310 nan 0.000 0.505 157 D N 2.457 122.247 120.400 -1.015 0.000 2.402 157 D HA 0.258 4.898 4.640 -0.000 0.000 0.252 157 D C 0.783 176.890 176.300 -0.321 0.000 1.294 157 D CA -0.677 53.056 54.000 -0.445 0.000 0.948 157 D CB 1.405 42.061 40.800 -0.240 0.000 1.202 157 D HN 0.320 nan 8.370 nan 0.000 0.561 158 V N 3.468 123.249 119.914 -0.220 0.000 2.407 158 V HA -0.171 3.948 4.120 -0.000 0.000 0.248 158 V C 2.193 178.228 176.094 -0.099 0.000 1.055 158 V CA 1.391 63.607 62.300 -0.140 0.000 1.049 158 V CB -0.126 31.590 31.823 -0.178 0.000 0.662 158 V HN 0.522 nan 8.190 nan 0.000 0.455 159 E N -0.259 119.867 120.200 -0.123 0.000 2.106 159 E HA -0.164 4.185 4.350 -0.000 0.000 0.192 159 E C 2.073 178.585 176.600 -0.145 0.000 0.984 159 E CA 0.932 57.261 56.400 -0.117 0.000 0.806 159 E CB -0.344 29.289 29.700 -0.112 0.000 0.750 159 E HN 0.492 nan 8.360 nan 0.000 0.458 160 L N 0.294 121.398 121.223 -0.197 0.000 2.056 160 L HA -0.085 4.254 4.340 -0.000 0.000 0.207 160 L C 2.215 178.819 176.870 -0.444 0.000 1.078 160 L CA 1.334 55.930 54.840 -0.406 0.000 0.749 160 L CB -0.695 41.072 42.059 -0.487 0.000 0.901 160 L HN 0.017 nan 8.230 nan 0.000 0.433 161 F N 0.664 120.529 119.950 -0.141 0.000 2.095 161 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 161 F C 2.402 178.300 175.800 0.164 0.000 1.104 161 F CA 2.081 60.214 58.000 0.222 0.000 1.232 161 F CB -0.322 38.885 39.000 0.344 0.000 0.987 161 F HN 0.025 nan 8.300 nan 0.000 0.475 162 K N 0.221 120.662 120.400 0.068 0.000 2.113 162 K HA -0.274 4.046 4.320 -0.000 0.000 0.208 162 K C 2.245 178.783 176.600 -0.103 0.000 1.047 162 K CA 1.853 58.135 56.287 -0.009 0.000 0.928 162 K CB -0.260 32.236 32.500 -0.007 0.000 0.716 162 K HN 0.302 nan 8.250 nan 0.000 0.446 163 K N -0.128 120.191 120.400 -0.134 0.000 2.057 163 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 163 K C 1.814 178.404 176.600 -0.017 0.000 1.050 163 K CA 1.171 57.395 56.287 -0.106 0.000 0.935 163 K CB -0.044 32.351 32.500 -0.174 0.000 0.715 163 K HN 0.145 nan 8.250 nan 0.000 0.439 164 W N 1.733 122.934 121.300 -0.166 0.000 2.355 164 W HA -0.153 4.507 4.660 -0.000 0.000 0.309 164 W C 2.378 178.725 176.519 -0.286 0.000 1.206 164 W CA 1.164 58.388 57.345 -0.201 0.000 1.284 164 W CB -1.084 28.257 29.460 -0.199 0.000 1.145 164 W HN 0.341 nan 8.180 nan 0.000 0.502 165 Q N 0.519 120.153 119.800 -0.276 0.000 2.124 165 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 165 Q C 2.253 178.210 176.000 -0.073 0.000 0.977 165 Q CA 2.293 57.941 55.803 -0.257 0.000 0.850 165 Q CB -0.670 27.833 28.738 -0.393 0.000 0.901 165 Q HN 0.407 nan 8.270 nan 0.000 0.429 166 Q N -0.109 119.665 119.800 -0.042 0.000 2.050 166 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 166 Q C 1.745 177.758 176.000 0.021 0.000 0.980 166 Q CA 1.830 57.633 55.803 0.001 0.000 0.840 166 Q CB -0.044 28.698 28.738 0.006 0.000 0.898 166 Q HN 0.556 nan 8.270 nan 0.000 0.424 167 E N -0.277 119.949 120.200 0.043 0.000 2.153 167 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 167 E C 1.570 178.195 176.600 0.042 0.000 0.988 167 E CA 0.916 57.353 56.400 0.063 0.000 0.811 167 E CB -0.070 29.701 29.700 0.119 0.000 0.746 167 E HN 0.442 nan 8.360 nan 0.000 0.466 168 A N 0.477 123.309 122.820 0.020 0.000 2.238 168 A HA 0.233 4.553 4.320 -0.000 0.000 0.208 168 A C 1.634 179.225 177.584 0.011 0.000 1.177 168 A CA 0.622 52.662 52.037 0.004 0.000 0.804 168 A CB -0.386 18.601 19.000 -0.022 0.000 0.823 168 A HN 0.288 nan 8.150 nan 0.000 0.482 169 G N -1.252 107.558 108.800 0.016 0.000 2.323 169 G HA2 0.111 4.071 3.960 -0.000 0.000 0.292 169 G HA3 0.111 4.071 3.960 -0.000 0.000 0.292 169 G C 1.427 176.335 174.900 0.014 0.000 1.040 169 G CA 0.855 45.966 45.100 0.018 0.000 0.942 169 G HN 2.049 nan 8.290 nan 0.000 0.506 170 G N -1.626 107.181 108.800 0.012 0.000 2.162 170 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.260 170 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.260 170 G C 1.200 176.112 174.900 0.020 0.000 0.976 170 G CA 0.871 45.983 45.100 0.020 0.000 0.655 170 G HN 1.219 nan 8.290 nan 0.000 0.533 171 L N 0.185 121.414 121.223 0.009 0.000 2.376 171 L HA 0.209 4.548 4.340 -0.000 0.000 0.219 171 L C 1.581 178.455 176.870 0.007 0.000 1.133 171 L CA 0.422 55.262 54.840 -0.000 0.000 0.816 171 L CB -0.141 41.911 42.059 -0.012 0.000 0.933 171 L HN 0.339 nan 8.230 nan 0.000 0.449 172 I N 1.089 121.681 120.570 0.037 0.000 2.494 172 I HA -0.050 4.120 4.170 -0.000 0.000 0.289 172 I C 1.006 177.172 176.117 0.082 0.000 1.106 172 I CA 0.105 61.456 61.300 0.084 0.000 1.369 172 I CB 0.540 38.658 38.000 0.196 0.000 1.410 172 I HN 0.068 nan 8.210 nan 0.000 0.523 173 K N 6.472 126.883 120.400 0.018 0.000 2.335 173 K HA 0.419 4.739 4.320 -0.000 0.000 0.195 173 K C 0.264 176.802 176.600 -0.102 0.000 1.058 173 K CA 0.667 56.934 56.287 -0.033 0.000 0.988 173 K CB 0.712 33.181 32.500 -0.051 0.000 0.880 173 K HN 0.495 nan 8.250 nan 0.000 0.513 174 I N 0.723 121.209 120.570 -0.141 0.000 2.686 174 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 174 I C -1.004 175.002 176.117 -0.186 0.000 1.114 174 I CA -1.223 59.899 61.300 -0.297 0.000 1.038 174 I CB 2.796 40.400 38.000 -0.660 0.000 1.238 174 I HN -0.416 nan 8.210 nan 0.000 0.420 175 V N 3.208 123.038 119.914 -0.140 0.000 2.487 175 V HA 0.379 4.499 4.120 -0.000 0.000 0.298 175 V C -0.068 176.043 176.094 0.028 0.000 1.028 175 V CA -0.491 61.818 62.300 0.015 0.000 0.860 175 V CB 2.054 33.890 31.823 0.022 0.000 0.991 175 V HN 0.744 nan 8.190 nan 0.000 0.427 176 T N 7.068 121.722 114.554 0.165 0.000 2.771 176 T HA 0.696 5.046 4.350 -0.000 0.000 0.291 176 T C -0.480 174.320 174.700 0.166 0.000 0.954 176 T CA -0.079 62.130 62.100 0.181 0.000 1.045 176 T CB 0.486 69.498 68.868 0.241 0.000 0.917 176 T HN 0.604 nan 8.240 nan 0.000 0.484 177 L N 0.925 122.247 121.223 0.164 0.000 2.540 177 L HA 0.957 5.296 4.340 -0.000 0.000 0.256 177 L C -0.839 176.132 176.870 0.168 0.000 1.001 177 L CA -1.482 53.477 54.840 0.200 0.000 0.843 177 L CB 1.254 43.446 42.059 0.222 0.000 1.436 177 L HN 0.507 nan 8.230 nan 0.000 0.410 178 A N 1.989 124.919 122.820 0.183 0.000 2.269 178 A HA 0.747 5.067 4.320 -0.000 0.000 0.302 178 A C -1.705 175.969 177.584 0.150 0.000 1.266 178 A CA -1.317 50.812 52.037 0.154 0.000 0.894 178 A CB 0.018 19.114 19.000 0.160 0.000 1.147 178 A HN 0.756 nan 8.150 nan 0.000 0.537 179 P HA -0.204 nan 4.420 nan 0.000 0.219 179 P C 0.935 178.411 177.300 0.293 0.000 1.146 179 P CA 1.311 64.539 63.100 0.213 0.000 0.808 179 P CB 0.259 32.041 31.700 0.137 0.000 0.779 180 E N 0.397 120.709 120.200 0.187 0.000 2.427 180 E HA -0.124 4.226 4.350 -0.000 0.000 0.196 180 E C 1.003 177.646 176.600 0.072 0.000 1.028 180 E CA 0.881 57.354 56.400 0.123 0.000 0.864 180 E CB -0.444 29.309 29.700 0.089 0.000 0.813 180 E HN 0.244 nan 8.360 nan 0.000 0.514 181 E N 1.007 121.264 120.200 0.096 0.000 2.476 181 E HA 0.056 4.406 4.350 -0.000 0.000 0.196 181 E C -0.450 176.178 176.600 0.047 0.000 1.029 181 E CA 0.096 56.540 56.400 0.074 0.000 0.896 181 E CB 0.222 29.993 29.700 0.117 0.000 1.012 181 E HN 0.135 nan 8.360 nan 0.000 0.475 182 D N 1.677 122.115 120.400 0.064 0.000 2.479 182 D HA 0.020 4.660 4.640 -0.000 0.000 0.247 182 D C -0.390 175.899 176.300 -0.018 0.000 1.119 182 D CA -0.355 53.673 54.000 0.047 0.000 0.922 182 D CB 0.228 41.127 40.800 0.164 0.000 1.014 182 D HN -0.164 nan 8.370 nan 0.000 0.510 183 Q N 2.215 121.944 119.800 -0.119 0.000 2.269 183 Q HA -0.035 4.305 4.340 -0.000 0.000 0.300 183 Q C -0.036 175.816 176.000 -0.247 0.000 1.070 183 Q CA 0.668 56.293 55.803 -0.297 0.000 0.957 183 Q CB 0.120 28.682 28.738 -0.293 0.000 1.131 183 Q HN 0.710 nan 8.270 nan 0.000 0.377 184 H N 2.806 121.748 119.070 -0.212 0.000 3.080 184 H HA -0.223 4.333 4.556 -0.000 0.000 0.254 184 H C -0.657 174.609 175.328 -0.103 0.000 1.179 184 H CA 0.498 56.419 56.048 -0.212 0.000 1.144 184 H CB -1.606 28.096 29.762 -0.100 0.000 1.261 184 H HN 0.764 nan 8.280 nan 0.000 0.333 185 F N -1.235 118.746 119.950 0.052 0.000 3.100 185 F HA -0.302 4.225 4.527 -0.000 0.000 0.283 185 F C 1.756 177.575 175.800 0.032 0.000 0.900 185 F CA 1.242 59.261 58.000 0.032 0.000 1.010 185 F CB -2.003 37.020 39.000 0.038 0.000 1.029 185 F HN 0.586 nan 8.300 nan 0.000 0.637 186 E N 0.185 120.492 120.200 0.179 0.000 2.038 186 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 186 E C 2.148 178.797 176.600 0.081 0.000 1.000 186 E CA 1.730 58.195 56.400 0.107 0.000 0.803 186 E CB -0.134 29.600 29.700 0.056 0.000 0.750 186 E HN 0.429 nan 8.360 nan 0.000 0.448 187 L N 0.762 122.006 121.223 0.034 0.000 2.056 187 L HA -0.097 4.243 4.340 -0.000 0.000 0.207 187 L C 2.051 178.928 176.870 0.012 0.000 1.078 187 L CA 1.386 56.225 54.840 -0.001 0.000 0.749 187 L CB -0.308 41.691 42.059 -0.100 0.000 0.901 187 L HN 0.225 nan 8.230 nan 0.000 0.433 188 I N -0.511 120.077 120.570 0.030 0.000 2.151 188 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 188 I C 2.632 178.745 176.117 -0.007 0.000 1.080 188 I CA 1.552 62.844 61.300 -0.014 0.000 1.339 188 I CB -0.373 37.596 38.000 -0.051 0.000 1.039 188 I HN 0.265 nan 8.210 nan 0.000 0.409 189 R N -0.667 119.869 120.500 0.060 0.000 2.096 189 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 189 R C 2.408 178.741 176.300 0.055 0.000 1.127 189 R CA 1.398 57.533 56.100 0.058 0.000 0.968 189 R CB -0.696 29.662 30.300 0.096 0.000 0.861 189 R HN 0.554 nan 8.270 nan 0.000 0.440 190 H N 1.219 120.280 119.070 -0.016 0.000 2.321 190 H HA -0.082 4.474 4.556 -0.000 0.000 0.300 190 H C 2.047 177.353 175.328 -0.036 0.000 1.087 190 H CA 1.577 57.616 56.048 -0.016 0.000 1.319 190 H CB 0.096 29.850 29.762 -0.014 0.000 1.379 190 H HN 0.113 nan 8.280 nan 0.000 0.501 191 L N 0.639 121.741 121.223 -0.203 0.000 2.046 191 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 191 L C 2.811 179.566 176.870 -0.192 0.000 1.077 191 L CA 1.473 56.152 54.840 -0.269 0.000 0.747 191 L CB -0.443 41.478 42.059 -0.229 0.000 0.896 191 L HN 0.163 nan 8.230 nan 0.000 0.432 192 K N 0.852 121.173 120.400 -0.132 0.000 2.032 192 K HA -0.249 4.070 4.320 -0.000 0.000 0.209 192 K C 1.653 178.197 176.600 -0.094 0.000 1.048 192 K CA 1.966 58.192 56.287 -0.101 0.000 0.927 192 K CB -0.495 31.960 32.500 -0.075 0.000 0.712 192 K HN 0.140 nan 8.250 nan 0.000 0.441 193 D N 0.170 120.514 120.400 -0.095 0.000 2.158 193 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 193 D C 1.057 177.298 176.300 -0.098 0.000 0.995 193 D CA 1.189 55.142 54.000 -0.078 0.000 0.846 193 D CB 0.088 40.856 40.800 -0.052 0.000 0.941 193 D HN 0.321 nan 8.370 nan 0.000 0.456 194 E N -0.288 119.811 120.200 -0.168 0.000 2.465 194 E HA 0.088 4.438 4.350 -0.000 0.000 0.191 194 E C 0.004 176.557 176.600 -0.078 0.000 1.053 194 E CA 0.070 56.392 56.400 -0.130 0.000 0.869 194 E CB 0.417 29.991 29.700 -0.210 0.000 0.977 194 E HN 0.029 nan 8.360 nan 0.000 0.483 195 S N 0.610 116.262 115.700 -0.080 0.000 3.549 195 S HA -0.204 4.266 4.470 -0.000 0.000 0.366 195 S C 0.234 174.792 174.600 -0.071 0.000 1.012 195 S CA 0.493 58.653 58.200 -0.067 0.000 1.141 195 S CB -1.636 61.538 63.200 -0.043 0.000 0.910 195 S HN 0.304 nan 8.310 nan 0.000 0.471 196 I N 0.952 121.467 120.570 -0.090 0.000 2.354 196 I HA 0.398 4.568 4.170 -0.000 0.000 0.292 196 I C 0.614 176.645 176.117 -0.144 0.000 0.989 196 I CA -0.806 60.442 61.300 -0.087 0.000 1.188 196 I CB 1.218 39.196 38.000 -0.037 0.000 1.342 196 I HN 0.171 nan 8.210 nan 0.000 0.457 197 I N 5.515 125.969 120.570 -0.192 0.000 2.598 197 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 197 I C 0.720 176.694 176.117 -0.237 0.000 1.140 197 I CA 0.285 61.415 61.300 -0.282 0.000 1.420 197 I CB 0.637 38.327 38.000 -0.517 0.000 1.387 197 I HN 0.640 nan 8.210 nan 0.000 0.553 198 A N 5.682 128.393 122.820 -0.182 0.000 2.253 198 A HA 0.430 4.750 4.320 -0.000 0.000 0.316 198 A C -0.007 177.549 177.584 -0.046 0.000 1.327 198 A CA -0.304 51.666 52.037 -0.111 0.000 0.917 198 A CB 0.708 19.653 19.000 -0.092 0.000 1.162 198 A HN 0.616 nan 8.150 nan 0.000 0.535 199 S N 4.063 119.747 115.700 -0.026 0.000 2.429 199 S HA 0.513 4.983 4.470 -0.000 0.000 0.302 199 S C 0.125 174.774 174.600 0.082 0.000 1.115 199 S CA -0.706 57.537 58.200 0.072 0.000 1.095 199 S CB -0.074 63.150 63.200 0.039 0.000 0.987 199 S HN 0.592 nan 8.310 nan 0.000 0.474 200 M N 4.454 124.100 119.600 0.077 0.000 2.188 200 M HA 0.452 4.932 4.480 -0.000 0.000 0.354 200 M C 0.635 176.946 176.300 0.020 0.000 1.342 200 M CA -0.113 55.203 55.300 0.028 0.000 1.117 200 M CB -0.109 32.452 32.600 -0.065 0.000 1.670 200 M HN 0.798 nan 8.290 nan 0.000 0.466 201 G N 0.945 109.792 108.800 0.078 0.000 2.632 201 G HA2 0.426 4.385 3.960 -0.000 0.000 0.292 201 G HA3 0.426 4.385 3.960 -0.000 0.000 0.292 201 G C -0.694 174.344 174.900 0.230 0.000 1.465 201 G CA -0.744 44.418 45.100 0.103 0.000 0.824 201 G HN 0.847 nan 8.290 nan 0.000 0.509 202 H N -1.132 118.034 119.070 0.160 0.000 2.604 202 H HA -0.168 4.388 4.556 -0.000 0.000 0.321 202 H C 0.239 175.635 175.328 0.113 0.000 1.132 202 H CA 1.748 57.891 56.048 0.157 0.000 1.129 202 H CB -1.025 28.833 29.762 0.160 0.000 1.526 202 H HN 0.718 nan 8.280 nan 0.000 0.415 203 T N -0.763 113.872 114.554 0.134 0.000 2.886 203 T HA 0.266 4.615 4.350 -0.000 0.000 0.292 203 T C 0.396 175.139 174.700 0.072 0.000 1.012 203 T CA -0.729 61.434 62.100 0.105 0.000 0.982 203 T CB 1.962 70.880 68.868 0.082 0.000 1.018 203 T HN 0.193 nan 8.240 nan 0.000 0.451 204 D N 2.843 123.285 120.400 0.070 0.000 2.427 204 D HA 0.459 5.099 4.640 -0.000 0.000 0.224 204 D C 0.811 177.138 176.300 0.045 0.000 1.157 204 D CA -0.188 53.843 54.000 0.052 0.000 0.828 204 D CB 0.055 40.885 40.800 0.050 0.000 0.974 204 D HN 0.808 nan 8.370 nan 0.000 0.498 205 A N 0.692 123.541 122.820 0.049 0.000 2.406 205 A HA 0.369 4.689 4.320 -0.000 0.000 0.243 205 A C 0.404 178.011 177.584 0.040 0.000 1.082 205 A CA -0.427 51.641 52.037 0.052 0.000 0.786 205 A CB 0.302 19.342 19.000 0.068 0.000 1.029 205 A HN 0.351 nan 8.150 nan 0.000 0.495 206 D N 0.013 120.439 120.400 0.045 0.000 2.423 206 D HA 0.270 4.909 4.640 -0.000 0.000 0.255 206 D C 1.069 177.401 176.300 0.054 0.000 1.174 206 D CA 0.159 54.182 54.000 0.039 0.000 1.008 206 D CB 0.656 41.474 40.800 0.030 0.000 1.101 206 D HN 0.257 nan 8.370 nan 0.000 0.516 207 S N -0.652 115.083 115.700 0.058 0.000 2.368 207 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 207 S C 2.023 176.687 174.600 0.106 0.000 1.030 207 S CA 1.392 59.641 58.200 0.081 0.000 0.999 207 S CB -0.893 62.360 63.200 0.087 0.000 0.844 207 S HN 0.596 nan 8.310 nan 0.000 0.459 208 A N 1.268 124.144 122.820 0.094 0.000 1.892 208 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 208 A C 2.205 179.871 177.584 0.136 0.000 1.188 208 A CA 1.835 53.935 52.037 0.106 0.000 0.631 208 A CB -0.964 18.084 19.000 0.079 0.000 0.822 208 A HN 0.585 nan 8.150 nan 0.000 0.447 209 L N -0.628 120.678 121.223 0.138 0.000 2.093 209 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 209 L C 2.332 179.325 176.870 0.205 0.000 1.085 209 L CA 1.333 56.297 54.840 0.207 0.000 0.755 209 L CB -0.217 41.955 42.059 0.189 0.000 0.904 209 L HN 0.412 nan 8.230 nan 0.000 0.435 210 L N -1.356 119.944 121.223 0.128 0.000 2.083 210 L HA -0.199 4.140 4.340 -0.000 0.000 0.209 210 L C 2.731 179.694 176.870 0.155 0.000 1.083 210 L CA 1.413 56.310 54.840 0.095 0.000 0.752 210 L CB -0.718 41.345 42.059 0.006 0.000 0.899 210 L HN 0.316 nan 8.230 nan 0.000 0.433 211 S N -0.416 115.394 115.700 0.184 0.000 2.382 211 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 211 S C 1.615 176.306 174.600 0.150 0.000 1.027 211 S CA 1.627 59.965 58.200 0.230 0.000 0.991 211 S CB -0.194 63.156 63.200 0.249 0.000 0.823 211 S HN 0.406 nan 8.310 nan 0.000 0.469 212 D N 1.107 121.599 120.400 0.153 0.000 2.162 212 D HA 0.121 4.761 4.640 -0.000 0.000 0.203 212 D C 2.215 178.507 176.300 -0.012 0.000 0.967 212 D CA 1.112 55.225 54.000 0.188 0.000 0.840 212 D CB -0.604 40.421 40.800 0.375 0.000 0.972 212 D HN 0.474 nan 8.370 nan 0.000 0.482 213 A N 1.101 123.739 122.820 -0.303 0.000 1.972 213 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 213 A C 2.283 179.648 177.584 -0.365 0.000 1.169 213 A CA 2.061 53.641 52.037 -0.761 0.000 0.635 213 A CB -0.545 18.090 19.000 -0.608 0.000 0.810 213 A HN 0.232 nan 8.150 nan 0.000 0.446 214 A N -0.150 122.540 122.820 -0.217 0.000 1.898 214 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 214 A C 2.087 179.549 177.584 -0.204 0.000 1.181 214 A CA 1.752 53.578 52.037 -0.351 0.000 0.620 214 A CB -0.405 18.262 19.000 -0.554 0.000 0.819 214 A HN 0.527 nan 8.150 nan 0.000 0.442 215 K N -0.112 120.232 120.400 -0.095 0.000 2.063 215 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 215 K C 2.020 178.594 176.600 -0.044 0.000 1.048 215 K CA 1.214 57.479 56.287 -0.037 0.000 0.928 215 K CB -0.330 32.186 32.500 0.028 0.000 0.713 215 K HN 0.424 nan 8.250 nan 0.000 0.442 216 A N 0.045 122.824 122.820 -0.069 0.000 2.216 216 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 216 A C 1.495 179.026 177.584 -0.089 0.000 1.160 216 A CA 1.333 53.343 52.037 -0.044 0.000 0.725 216 A CB -0.401 18.583 19.000 -0.026 0.000 0.784 216 A HN 0.491 nan 8.150 nan 0.000 0.472 217 G N -2.792 105.927 108.800 -0.134 0.000 2.205 217 G HA2 0.197 4.157 3.960 -0.000 0.000 0.180 217 G HA3 0.197 4.157 3.960 -0.000 0.000 0.180 217 G C 0.383 175.187 174.900 -0.161 0.000 1.004 217 G CA 0.019 45.040 45.100 -0.132 0.000 0.670 217 G HN 1.498 nan 8.290 nan 0.000 0.496 218 A N 0.697 123.401 122.820 -0.193 0.000 2.511 218 A HA 0.642 4.962 4.320 -0.000 0.000 0.242 218 A C 1.383 178.825 177.584 -0.236 0.000 1.069 218 A CA 1.577 53.538 52.037 -0.127 0.000 0.763 218 A CB 0.349 19.345 19.000 -0.006 0.000 1.001 218 A HN 1.714 nan 8.150 nan 0.000 0.498 219 S N 1.002 116.659 115.700 -0.073 0.000 2.684 219 S HA 0.241 4.711 4.470 -0.000 0.000 0.268 219 S C 0.337 175.138 174.600 0.336 0.000 1.075 219 S CA -0.144 58.022 58.200 -0.058 0.000 1.184 219 S CB -0.120 63.062 63.200 -0.029 0.000 1.129 219 S HN 0.823 nan 8.310 nan 0.000 0.630 220 H N 0.373 119.546 119.070 0.173 0.000 2.771 220 H HA 0.600 5.156 4.556 -0.000 0.000 0.367 220 H C -0.971 174.456 175.328 0.166 0.000 1.172 220 H CA -1.172 54.975 56.048 0.164 0.000 1.186 220 H CB 1.528 31.314 29.762 0.039 0.000 1.790 220 H HN 0.123 nan 8.280 nan 0.000 0.556 221 M N 1.732 121.410 119.600 0.130 0.000 2.326 221 M HA 0.203 4.683 4.480 -0.000 0.000 0.306 221 M C -0.554 175.749 176.300 0.004 0.000 1.054 221 M CA -0.566 54.716 55.300 -0.030 0.000 0.922 221 M CB 1.868 34.364 32.600 -0.174 0.000 1.632 221 M HN 0.516 nan 8.290 nan 0.000 0.436 222 T N 1.950 116.496 114.554 -0.014 0.000 2.856 222 T HA 0.272 4.621 4.350 -0.000 0.000 0.292 222 T C -0.136 174.452 174.700 -0.187 0.000 0.980 222 T CA -0.072 61.989 62.100 -0.065 0.000 1.091 222 T CB -0.003 68.795 68.868 -0.118 0.000 0.936 222 T HN 0.767 nan 8.240 nan 0.000 0.503 223 H N 0.760 119.905 119.070 0.125 0.000 1.968 223 H HA -0.187 4.368 4.556 -0.000 0.000 0.317 223 H C 0.129 175.446 175.328 -0.017 0.000 0.854 223 H CA -0.243 55.816 56.048 0.018 0.000 1.048 223 H CB -2.145 27.598 29.762 -0.032 0.000 1.569 223 H HN 0.567 nan 8.280 nan 0.000 0.301 224 L N 2.334 123.572 121.223 0.025 0.000 2.769 224 L HA -0.255 4.085 4.340 -0.000 0.000 0.293 224 L C 0.391 177.190 176.870 -0.119 0.000 1.224 224 L CA 1.393 56.118 54.840 -0.192 0.000 0.906 224 L CB -0.234 41.569 42.059 -0.427 0.000 1.193 224 L HN 0.942 nan 8.230 nan 0.000 0.488 225 Y N 0.233 120.572 120.300 0.066 0.000 3.724 225 Y HA -0.292 4.258 4.550 -0.000 0.000 0.385 225 Y C 0.565 176.484 175.900 0.032 0.000 1.290 225 Y CA 0.891 59.018 58.100 0.046 0.000 1.965 225 Y CB -1.485 36.998 38.460 0.038 0.000 0.866 225 Y HN 0.667 nan 8.280 nan 0.000 0.436 226 N N 1.158 119.958 118.700 0.167 0.000 2.426 226 N HA 0.567 5.307 4.740 -0.000 0.000 0.275 226 N C 0.451 175.929 175.510 -0.054 0.000 1.019 226 N CA 0.169 53.218 53.050 -0.001 0.000 0.941 226 N CB 1.364 39.730 38.487 -0.202 0.000 1.123 226 N HN 0.497 nan 8.380 nan 0.000 0.486 227 A N 2.145 124.911 122.820 -0.090 0.000 2.739 227 A HA -0.227 4.093 4.320 -0.000 0.000 0.296 227 A C -0.314 177.243 177.584 -0.046 0.000 1.488 227 A CA 0.870 52.827 52.037 -0.133 0.000 0.746 227 A CB -1.726 16.970 19.000 -0.507 0.000 1.047 227 A HN 0.663 nan 8.150 nan 0.000 0.477 228 M N 0.585 120.197 119.600 0.019 0.000 2.518 228 M HA 0.411 4.890 4.480 -0.000 0.000 0.300 228 M C 0.673 177.005 176.300 0.053 0.000 1.175 228 M CA -0.052 55.273 55.300 0.040 0.000 0.890 228 M CB 2.398 35.033 32.600 0.058 0.000 1.710 228 M HN 0.938 nan 8.290 nan 0.000 0.453 229 S N 2.459 118.189 115.700 0.049 0.000 2.552 229 S HA 0.289 4.759 4.470 -0.000 0.000 0.289 229 S C -2.418 172.230 174.600 0.080 0.000 1.304 229 S CA -0.935 57.297 58.200 0.053 0.000 1.063 229 S CB -0.430 62.794 63.200 0.040 0.000 0.848 229 S HN 0.407 nan 8.310 nan 0.000 0.499 230 P HA 0.179 nan 4.420 nan 0.000 0.273 230 P C -0.514 176.891 177.300 0.175 0.000 1.250 230 P CA -0.632 62.548 63.100 0.133 0.000 0.793 230 P CB 0.314 32.076 31.700 0.103 0.000 1.011 231 F N 1.705 121.710 119.950 0.091 0.000 2.444 231 F HA 0.239 4.766 4.527 -0.000 0.000 0.360 231 F C 0.230 176.102 175.800 0.120 0.000 1.106 231 F CA -0.094 57.963 58.000 0.094 0.000 1.170 231 F CB -0.039 39.014 39.000 0.089 0.000 1.113 231 F HN 0.285 nan 8.300 nan 0.000 0.521 232 H N 6.622 125.303 119.070 -0.650 0.000 2.492 232 H HA 0.182 4.738 4.556 -0.000 0.000 0.345 232 H C 0.930 175.590 175.328 -1.112 0.000 1.136 232 H CA -0.461 55.178 56.048 -0.681 0.000 1.202 232 H CB 1.064 30.598 29.762 -0.380 0.000 1.524 232 H HN 0.867 nan 8.280 nan 0.000 0.506 233 H N 3.979 122.267 119.070 -1.303 0.000 2.489 233 H HA -0.036 4.520 4.556 -0.000 0.000 0.293 233 H C 0.809 175.965 175.328 -0.288 0.000 1.066 233 H CA 0.775 56.365 56.048 -0.764 0.000 1.305 233 H CB 0.249 29.800 29.762 -0.353 0.000 1.386 233 H HN 0.510 nan 8.280 nan 0.000 0.551 234 R N 0.368 120.657 120.500 -0.352 0.000 2.308 234 R HA 0.170 4.510 4.340 -0.000 0.000 0.202 234 R C -0.066 176.212 176.300 -0.037 0.000 0.898 234 R CA 0.142 56.194 56.100 -0.080 0.000 1.046 234 R CB 0.801 31.064 30.300 -0.061 0.000 1.026 234 R HN 0.412 nan 8.270 nan 0.000 0.512 235 E N 0.380 120.557 120.200 -0.038 0.000 2.731 235 E HA 0.154 4.504 4.350 -0.000 0.000 0.248 235 E C -2.357 174.189 176.600 -0.090 0.000 1.084 235 E CA -1.670 54.691 56.400 -0.065 0.000 0.776 235 E CB 1.850 31.492 29.700 -0.097 0.000 1.404 235 E HN -0.098 nan 8.360 nan 0.000 0.395 236 P HA -0.141 nan 4.420 nan 0.000 0.222 236 P C 0.862 178.240 177.300 0.131 0.000 1.147 236 P CA 1.332 64.460 63.100 0.046 0.000 0.790 236 P CB 0.240 32.075 31.700 0.225 0.000 0.780 237 G N -0.968 107.873 108.800 0.068 0.000 2.601 237 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.261 237 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.261 237 G C 0.977 175.912 174.900 0.059 0.000 1.289 237 G CA 0.003 45.139 45.100 0.060 0.000 0.920 237 G HN 0.073 nan 8.290 nan 0.000 0.571 238 V N 0.672 120.604 119.914 0.031 0.000 2.358 238 V HA -0.135 3.985 4.120 -0.000 0.000 0.246 238 V C 2.935 179.014 176.094 -0.024 0.000 1.047 238 V CA 2.505 64.787 62.300 -0.030 0.000 1.035 238 V CB -0.817 30.982 31.823 -0.040 0.000 0.658 238 V HN 0.556 nan 8.190 nan 0.000 0.452 239 I N 0.907 121.515 120.570 0.063 0.000 2.127 239 I HA -0.203 3.967 4.170 -0.000 0.000 0.241 239 I C 2.596 178.778 176.117 0.107 0.000 1.075 239 I CA 1.957 63.312 61.300 0.092 0.000 1.334 239 I CB -0.963 37.179 38.000 0.238 0.000 1.040 239 I HN 0.425 nan 8.210 nan 0.000 0.405 240 G N -0.132 108.829 108.800 0.267 0.000 2.408 240 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 240 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 240 G C 1.643 176.637 174.900 0.156 0.000 1.150 240 G CA 1.192 46.477 45.100 0.307 0.000 0.776 240 G HN 0.291 nan 8.290 nan 0.000 0.542 241 T N 1.691 116.309 114.554 0.107 0.000 2.777 241 T HA 0.047 4.397 4.350 -0.000 0.000 0.266 241 T C 2.816 177.516 174.700 0.001 0.000 1.040 241 T CA 1.329 63.475 62.100 0.077 0.000 1.141 241 T CB -0.317 68.560 68.868 0.014 0.000 0.868 241 T HN 0.349 nan 8.240 nan 0.000 0.444 242 A N 1.079 123.818 122.820 -0.136 0.000 1.933 242 A HA 0.014 4.333 4.320 -0.000 0.000 0.218 242 A C 2.260 179.806 177.584 -0.063 0.000 1.175 242 A CA 1.194 53.118 52.037 -0.188 0.000 0.628 242 A CB -0.743 18.105 19.000 -0.253 0.000 0.814 242 A HN 0.476 nan 8.150 nan 0.000 0.444 243 L N -1.565 119.632 121.223 -0.044 0.000 2.095 243 L HA -0.028 4.312 4.340 -0.000 0.000 0.204 243 L C 2.768 179.649 176.870 0.019 0.000 1.080 243 L CA 1.082 55.902 54.840 -0.033 0.000 0.759 243 L CB -0.253 41.770 42.059 -0.060 0.000 0.914 243 L HN 0.391 nan 8.230 nan 0.000 0.439 244 A N -2.254 120.604 122.820 0.064 0.000 2.220 244 A HA -0.009 4.311 4.320 -0.000 0.000 0.211 244 A C 0.621 178.283 177.584 0.130 0.000 1.176 244 A CA -0.048 52.035 52.037 0.077 0.000 0.834 244 A CB -0.476 18.572 19.000 0.080 0.000 0.868 244 A HN 0.407 nan 8.150 nan 0.000 0.488 245 H N 0.434 119.565 119.070 0.103 0.000 2.640 245 H HA 0.274 4.830 4.556 -0.000 0.000 0.297 245 H C -0.228 175.188 175.328 0.147 0.000 1.073 245 H CA -0.678 55.467 56.048 0.160 0.000 1.305 245 H CB 0.636 30.582 29.762 0.307 0.000 1.404 245 H HN 0.128 nan 8.280 nan 0.000 0.459 246 D N 3.120 123.612 120.400 0.154 0.000 2.371 246 D HA -0.052 4.588 4.640 -0.000 0.000 0.221 246 D C 1.953 178.336 176.300 0.139 0.000 0.986 246 D CA 0.799 54.859 54.000 0.101 0.000 0.899 246 D CB 0.120 40.917 40.800 -0.005 0.000 0.902 246 D HN 0.853 nan 8.370 nan 0.000 0.530 247 G N -0.679 108.319 108.800 0.330 0.000 2.920 247 G HA2 0.055 4.014 3.960 -0.000 0.000 0.208 247 G HA3 0.055 4.014 3.960 -0.000 0.000 0.208 247 G C 0.076 174.837 174.900 -0.231 0.000 1.159 247 G CA -0.205 44.915 45.100 0.034 0.000 0.784 247 G HN 0.075 nan 8.290 nan 0.000 0.535 248 F N -0.000 119.982 119.950 0.053 0.000 2.482 248 F HA 0.486 5.013 4.527 -0.000 0.000 0.331 248 F C -0.054 175.705 175.800 -0.069 0.000 1.115 248 F CA -1.037 56.939 58.000 -0.040 0.000 0.955 248 F CB 2.405 41.350 39.000 -0.092 0.000 1.136 248 F HN -0.287 nan 8.300 nan 0.000 0.452 249 V N 2.218 122.162 119.914 0.051 0.000 2.509 249 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 249 V C 0.086 176.068 176.094 -0.188 0.000 1.047 249 V CA -0.263 61.945 62.300 -0.154 0.000 0.952 249 V CB 1.539 33.140 31.823 -0.371 0.000 0.988 249 V HN 0.760 nan 8.190 nan 0.000 0.469 250 T N 4.904 119.376 114.554 -0.137 0.000 2.770 250 T HA 0.319 4.669 4.350 -0.000 0.000 0.283 250 T C -0.097 174.550 174.700 -0.088 0.000 0.988 250 T CA -0.420 61.615 62.100 -0.109 0.000 0.957 250 T CB 0.479 69.288 68.868 -0.099 0.000 0.930 250 T HN 0.774 nan 8.240 nan 0.000 0.443 251 E N 2.179 122.351 120.200 -0.047 0.000 2.383 251 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 251 E C -0.703 175.911 176.600 0.023 0.000 1.050 251 E CA -0.504 55.908 56.400 0.021 0.000 0.896 251 E CB 0.952 30.711 29.700 0.098 0.000 0.982 251 E HN 0.255 nan 8.360 nan 0.000 0.424 252 L N 2.563 123.815 121.223 0.047 0.000 2.493 252 L HA 0.375 4.714 4.340 -0.000 0.000 0.265 252 L C -1.541 175.369 176.870 0.066 0.000 0.954 252 L CA -0.241 54.640 54.840 0.069 0.000 0.844 252 L CB 1.647 43.762 42.059 0.092 0.000 1.302 252 L HN 0.482 nan 8.230 nan 0.000 0.405 253 I N 5.217 125.819 120.570 0.054 0.000 2.269 253 I HA 0.375 4.545 4.170 -0.000 0.000 0.293 253 I C 0.582 176.753 176.117 0.091 0.000 1.106 253 I CA -0.198 61.099 61.300 -0.005 0.000 1.248 253 I CB 1.344 39.226 38.000 -0.197 0.000 1.444 253 I HN 0.810 nan 8.210 nan 0.000 0.497 254 A N 4.898 127.793 122.820 0.125 0.000 3.168 254 A HA 0.163 4.483 4.320 -0.000 0.000 0.260 254 A C 0.800 178.527 177.584 0.237 0.000 1.598 254 A CA -0.450 51.722 52.037 0.226 0.000 1.285 254 A CB -0.621 18.497 19.000 0.197 0.000 1.149 254 A HN 0.764 nan 8.150 nan 0.000 0.630 255 D N -0.737 119.762 120.400 0.164 0.000 2.369 255 D HA 0.171 4.811 4.640 -0.000 0.000 0.211 255 D C 1.163 177.408 176.300 -0.092 0.000 1.077 255 D CA 0.580 54.626 54.000 0.077 0.000 0.842 255 D CB -0.344 40.519 40.800 0.106 0.000 0.947 255 D HN 0.731 nan 8.370 nan 0.000 0.509 256 G N 0.716 109.535 108.800 0.032 0.000 2.166 256 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 256 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 256 G C 0.830 175.676 174.900 -0.090 0.000 0.986 256 G CA 0.925 45.991 45.100 -0.056 0.000 0.683 256 G HN 0.484 nan 8.290 nan 0.000 0.527 257 I N -2.116 118.446 120.570 -0.014 0.000 3.673 257 I HA 0.196 4.366 4.170 -0.000 0.000 0.281 257 I C 2.119 178.205 176.117 -0.052 0.000 1.182 257 I CA 0.319 61.599 61.300 -0.034 0.000 1.391 257 I CB -0.137 37.857 38.000 -0.010 0.000 1.383 257 I HN 0.072 nan 8.210 nan 0.000 0.456 258 H N 1.115 120.169 119.070 -0.027 0.000 2.421 258 H HA 0.010 4.566 4.556 -0.000 0.000 0.298 258 H C 0.587 175.907 175.328 -0.013 0.000 1.087 258 H CA 1.150 57.189 56.048 -0.015 0.000 1.330 258 H CB 0.048 29.809 29.762 -0.000 0.000 1.388 258 H HN 0.318 nan 8.280 nan 0.000 0.526 259 S N -1.665 114.076 115.700 0.069 0.000 2.556 259 S HA 0.229 4.699 4.470 -0.000 0.000 0.271 259 S C -0.969 173.573 174.600 -0.098 0.000 1.135 259 S CA -1.155 57.023 58.200 -0.037 0.000 0.858 259 S CB 1.929 65.112 63.200 -0.028 0.000 1.114 259 S HN 0.394 nan 8.310 nan 0.000 0.468 260 H N 1.780 120.698 119.070 -0.254 0.000 2.871 260 H HA 0.242 4.798 4.556 -0.000 0.000 0.355 260 H C -1.715 173.330 175.328 -0.473 0.000 1.092 260 H CA -0.605 55.257 56.048 -0.310 0.000 1.420 260 H CB 0.699 30.307 29.762 -0.257 0.000 1.400 260 H HN 0.343 nan 8.280 nan 0.000 0.604 261 P HA -0.215 nan 4.420 nan 0.000 0.217 261 P C 1.194 178.207 177.300 -0.480 0.000 1.148 261 P CA 1.378 63.739 63.100 -1.232 0.000 0.834 261 P CB 0.164 31.206 31.700 -1.096 0.000 0.783 262 L N -2.036 119.194 121.223 0.012 0.000 2.341 262 L HA 0.019 4.358 4.340 -0.000 0.000 0.214 262 L C 2.368 179.203 176.870 -0.058 0.000 1.115 262 L CA 0.858 55.700 54.840 0.003 0.000 0.820 262 L CB -0.725 41.339 42.059 0.008 0.000 0.944 262 L HN -0.053 nan 8.230 nan 0.000 0.452 263 A N 0.116 122.864 122.820 -0.120 0.000 1.897 263 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 263 A C 2.535 180.142 177.584 0.038 0.000 1.181 263 A CA 1.351 53.257 52.037 -0.217 0.000 0.620 263 A CB -0.534 18.114 19.000 -0.586 0.000 0.821 263 A HN 0.337 nan 8.150 nan 0.000 0.443 264 A N 0.090 122.923 122.820 0.022 0.000 1.908 264 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 264 A C 2.148 179.856 177.584 0.206 0.000 1.181 264 A CA 2.115 54.257 52.037 0.174 0.000 0.627 264 A CB -0.498 18.610 19.000 0.181 0.000 0.818 264 A HN 0.549 nan 8.150 nan 0.000 0.445 265 K N -0.783 119.689 120.400 0.120 0.000 2.057 265 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 265 K C 1.934 178.646 176.600 0.187 0.000 1.049 265 K CA 1.519 57.904 56.287 0.164 0.000 0.931 265 K CB -0.317 32.240 32.500 0.096 0.000 0.714 265 K HN 0.323 nan 8.250 nan 0.000 0.440 266 L N 1.280 122.578 121.223 0.126 0.000 2.043 266 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 266 L C 2.214 179.166 176.870 0.138 0.000 1.075 266 L CA 2.226 57.130 54.840 0.106 0.000 0.752 266 L CB -0.869 41.233 42.059 0.072 0.000 0.891 266 L HN 0.257 nan 8.230 nan 0.000 0.432 267 A N -1.146 121.799 122.820 0.208 0.000 1.908 267 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 267 A C 2.293 179.955 177.584 0.129 0.000 1.181 267 A CA 1.969 54.090 52.037 0.140 0.000 0.627 267 A CB -1.210 17.875 19.000 0.142 0.000 0.818 267 A HN 0.545 nan 8.150 nan 0.000 0.445 268 F N 0.458 120.443 119.950 0.057 0.000 2.146 268 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 268 F C 1.931 177.745 175.800 0.023 0.000 1.096 268 F CA 1.530 59.554 58.000 0.039 0.000 1.275 268 F CB -0.190 38.842 39.000 0.054 0.000 1.008 268 F HN 0.136 nan 8.300 nan 0.000 0.480 269 L N -0.351 120.921 121.223 0.082 0.000 2.017 269 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 269 L C 2.755 179.577 176.870 -0.080 0.000 1.073 269 L CA 1.326 56.159 54.840 -0.012 0.000 0.745 269 L CB -1.225 40.862 42.059 0.048 0.000 0.894 269 L HN 0.211 nan 8.230 nan 0.000 0.432 270 A N -0.441 122.351 122.820 -0.048 0.000 1.898 270 A HA -0.105 4.214 4.320 -0.000 0.000 0.214 270 A C 2.285 179.825 177.584 -0.073 0.000 1.183 270 A CA 1.115 53.121 52.037 -0.051 0.000 0.622 270 A CB -0.145 18.836 19.000 -0.032 0.000 0.824 270 A HN 0.167 nan 8.150 nan 0.000 0.444 271 K N -0.820 119.523 120.400 -0.094 0.000 2.186 271 K HA 0.207 4.527 4.320 -0.000 0.000 0.202 271 K C 1.188 177.684 176.600 -0.172 0.000 1.052 271 K CA 0.782 57.006 56.287 -0.104 0.000 0.965 271 K CB -1.089 31.363 32.500 -0.080 0.000 0.746 271 K HN 0.811 nan 8.250 nan 0.000 0.457 272 G N 0.866 109.476 108.800 -0.316 0.000 2.819 272 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.682 272 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.682 272 G C 0.509 175.167 174.900 -0.403 0.000 1.481 272 G CA 0.233 45.077 45.100 -0.427 0.000 0.904 272 G HN 0.216 nan 8.290 nan 0.000 0.563 273 S N -1.262 114.208 115.700 -0.383 0.000 2.607 273 S HA 0.207 4.677 4.470 -0.000 0.000 0.224 273 S C 1.891 176.464 174.600 -0.045 0.000 0.969 273 S CA 1.531 59.658 58.200 -0.122 0.000 0.927 273 S CB 0.255 63.502 63.200 0.078 0.000 0.772 273 S HN 1.101 nan 8.310 nan 0.000 0.533 274 S N 0.921 116.571 115.700 -0.083 0.000 2.535 274 S HA 0.295 4.765 4.470 -0.000 0.000 0.214 274 S C 0.924 175.483 174.600 -0.070 0.000 0.980 274 S CA -0.260 57.901 58.200 -0.066 0.000 0.907 274 S CB 0.171 63.330 63.200 -0.068 0.000 0.790 274 S HN 0.381 nan 8.310 nan 0.000 0.510 275 K N 0.966 121.321 120.400 -0.075 0.000 2.564 275 K HA 0.366 4.686 4.320 -0.000 0.000 0.205 275 K C -0.818 175.741 176.600 -0.069 0.000 1.053 275 K CA -0.087 56.157 56.287 -0.071 0.000 1.072 275 K CB 0.802 33.267 32.500 -0.059 0.000 0.822 275 K HN 0.201 nan 8.250 nan 0.000 0.497 276 L N 0.487 121.682 121.223 -0.046 0.000 2.410 276 L HA 0.564 4.904 4.340 -0.000 0.000 0.270 276 L C -1.440 175.435 176.870 0.008 0.000 0.983 276 L CA -0.601 54.232 54.840 -0.012 0.000 0.822 276 L CB 1.632 43.719 42.059 0.047 0.000 1.285 276 L HN 0.012 nan 8.230 nan 0.000 0.409 277 I N 5.783 126.353 120.570 0.001 0.000 2.448 277 I HA 0.256 4.426 4.170 -0.000 0.000 0.281 277 I C -0.925 175.222 176.117 0.049 0.000 1.027 277 I CA -0.794 60.519 61.300 0.022 0.000 1.111 277 I CB 1.649 39.649 38.000 -0.000 0.000 1.236 277 I HN 0.424 nan 8.210 nan 0.000 0.452 278 L N 7.464 128.725 121.223 0.064 0.000 2.490 278 L HA 0.310 4.650 4.340 -0.000 0.000 0.274 278 L C 0.109 177.017 176.870 0.062 0.000 1.201 278 L CA 0.545 55.424 54.840 0.064 0.000 0.869 278 L CB 0.293 42.387 42.059 0.059 0.000 1.123 278 L HN 0.446 nan 8.230 nan 0.000 0.484 279 I N -1.277 119.323 120.570 0.049 0.000 3.145 279 I HA 0.586 4.756 4.170 -0.000 0.000 0.313 279 I C 0.727 176.840 176.117 -0.007 0.000 1.122 279 I CA -0.554 60.773 61.300 0.045 0.000 0.987 279 I CB 2.088 40.123 38.000 0.059 0.000 1.236 279 I HN 0.556 nan 8.210 nan 0.000 0.453 280 T N -3.042 111.499 114.554 -0.022 0.000 3.039 280 T HA 0.071 4.421 4.350 -0.000 0.000 0.250 280 T C 0.855 175.478 174.700 -0.128 0.000 1.052 280 T CA 0.998 63.058 62.100 -0.066 0.000 1.125 280 T CB -0.326 68.506 68.868 -0.060 0.000 0.908 280 T HN 0.905 nan 8.240 nan 0.000 0.473 281 D N 2.201 122.523 120.400 -0.131 0.000 2.792 281 D HA -0.172 4.468 4.640 -0.000 0.000 0.231 281 D C 0.041 176.332 176.300 -0.015 0.000 1.160 281 D CA 0.746 54.673 54.000 -0.121 0.000 0.697 281 D CB -1.534 39.102 40.800 -0.274 0.000 1.070 281 D HN 0.807 nan 8.370 nan 0.000 0.426 282 S N -1.173 114.494 115.700 -0.056 0.000 2.580 282 S HA 0.601 5.071 4.470 -0.000 0.000 0.274 282 S C 0.526 175.006 174.600 -0.202 0.000 1.329 282 S CA -0.368 57.744 58.200 -0.147 0.000 1.036 282 S CB 1.595 64.684 63.200 -0.185 0.000 0.919 282 S HN 0.325 nan 8.310 nan 0.000 0.515 283 M N 0.528 119.895 119.600 -0.387 0.000 2.840 283 M HA 0.554 5.034 4.480 -0.000 0.000 0.283 283 M C 1.197 177.229 176.300 -0.446 0.000 1.136 283 M CA -1.047 53.900 55.300 -0.589 0.000 0.857 283 M CB 0.277 32.127 32.600 -1.250 0.000 1.644 283 M HN 0.667 nan 8.290 nan 0.000 0.520 284 R N 0.157 120.417 120.500 -0.400 0.000 2.241 284 R HA 0.117 4.456 4.340 -0.000 0.000 0.224 284 R C 1.112 177.133 176.300 -0.466 0.000 1.101 284 R CA 1.440 57.354 56.100 -0.309 0.000 0.995 284 R CB -0.907 29.310 30.300 -0.139 0.000 0.870 284 R HN 0.773 nan 8.270 nan 0.000 0.463 285 A N 1.371 123.797 122.820 -0.656 0.000 2.218 285 A HA 0.038 4.358 4.320 -0.000 0.000 0.209 285 A C 0.617 177.864 177.584 -0.561 0.000 1.168 285 A CA -0.197 51.292 52.037 -0.913 0.000 0.804 285 A CB -0.104 18.193 19.000 -1.171 0.000 0.834 285 A HN 0.187 nan 8.150 nan 0.000 0.482 286 K N 0.655 120.751 120.400 -0.506 0.000 2.453 286 K HA 0.180 4.500 4.320 -0.000 0.000 0.280 286 K C 1.027 177.238 176.600 -0.648 0.000 1.045 286 K CA 1.025 57.008 56.287 -0.506 0.000 1.059 286 K CB -0.207 31.979 32.500 -0.524 0.000 0.901 286 K HN 0.786 nan 8.250 nan 0.000 0.475 287 G N 3.298 111.862 108.800 -0.394 0.000 2.159 287 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 287 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 287 G C 0.159 175.026 174.900 -0.054 0.000 0.977 287 G CA 0.595 45.580 45.100 -0.192 0.000 0.652 287 G HN 0.520 nan 8.290 nan 0.000 0.531 288 L N -0.614 120.530 121.223 -0.132 0.000 2.664 288 L HA 0.714 5.054 4.340 -0.000 0.000 0.253 288 L C 0.995 177.857 176.870 -0.014 0.000 1.293 288 L CA -0.895 53.921 54.840 -0.040 0.000 1.280 288 L CB 0.479 42.511 42.059 -0.045 0.000 1.993 288 L HN 0.229 nan 8.230 nan 0.000 0.577 289 K N -0.412 120.025 120.400 0.061 0.000 2.303 289 K HA 0.335 4.655 4.320 -0.000 0.000 0.233 289 K C -1.231 175.448 176.600 0.133 0.000 1.046 289 K CA -0.764 55.568 56.287 0.075 0.000 0.895 289 K CB 1.039 33.585 32.500 0.076 0.000 1.220 289 K HN 0.241 nan 8.250 nan 0.000 0.470 290 D N -0.435 120.025 120.400 0.100 0.000 2.478 290 D HA 0.380 5.020 4.640 -0.000 0.000 0.234 290 D C 0.360 176.755 176.300 0.158 0.000 1.154 290 D CA 1.592 55.663 54.000 0.118 0.000 0.874 290 D CB 0.571 41.409 40.800 0.062 0.000 1.198 290 D HN 0.816 nan 8.370 nan 0.000 0.455 291 G N -1.183 107.718 108.800 0.167 0.000 2.341 291 G HA2 0.352 4.311 3.960 -0.000 0.000 0.293 291 G HA3 0.352 4.311 3.960 -0.000 0.000 0.293 291 G C -1.521 173.340 174.900 -0.066 0.000 1.298 291 G CA -0.308 44.791 45.100 -0.002 0.000 0.868 291 G HN 0.721 nan 8.290 nan 0.000 0.540 292 V N -0.757 118.931 119.914 -0.377 0.000 2.555 292 V HA 0.934 5.054 4.120 -0.000 0.000 0.302 292 V C -1.362 174.428 176.094 -0.507 0.000 1.038 292 V CA -0.902 61.253 62.300 -0.242 0.000 0.887 292 V CB 1.061 32.823 31.823 -0.102 0.000 0.991 292 V HN 0.957 nan 8.190 nan 0.000 0.434 293 Y N 2.701 123.012 120.300 0.019 0.000 2.524 293 Y HA 0.611 5.161 4.550 -0.000 0.000 0.347 293 Y C -0.088 175.845 175.900 0.055 0.000 1.005 293 Y CA -0.880 57.233 58.100 0.021 0.000 1.025 293 Y CB 1.723 40.178 38.460 -0.008 0.000 1.275 293 Y HN 0.904 nan 8.280 nan 0.000 0.460 294 E N 2.157 122.481 120.200 0.207 0.000 2.338 294 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 294 E C -1.672 175.094 176.600 0.277 0.000 1.029 294 E CA -0.125 56.385 56.400 0.183 0.000 0.872 294 E CB 0.940 30.711 29.700 0.118 0.000 1.015 294 E HN 0.393 nan 8.360 nan 0.000 0.417 295 F N 3.350 123.321 119.950 0.034 0.000 2.787 295 F HA 0.479 5.006 4.527 -0.000 0.000 0.340 295 F C 0.613 176.407 175.800 -0.011 0.000 1.232 295 F CA -0.780 57.217 58.000 -0.004 0.000 1.051 295 F CB 1.473 40.459 39.000 -0.023 0.000 1.330 295 F HN 0.767 nan 8.300 nan 0.000 0.522 296 G N 3.181 111.926 108.800 -0.092 0.000 2.258 296 G HA2 0.088 4.048 3.960 -0.000 0.000 0.274 296 G HA3 0.088 4.048 3.960 -0.000 0.000 0.274 296 G C 1.224 176.089 174.900 -0.058 0.000 1.021 296 G CA 1.048 46.028 45.100 -0.201 0.000 0.798 296 G HN 2.343 nan 8.290 nan 0.000 0.507 297 G N -2.196 106.612 108.800 0.013 0.000 2.176 297 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 297 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 297 G C 0.228 175.161 174.900 0.054 0.000 0.979 297 G CA 1.103 46.233 45.100 0.051 0.000 0.641 297 G HN 1.207 nan 8.290 nan 0.000 0.530 298 Q N -0.166 119.659 119.800 0.040 0.000 2.297 298 Q HA 0.681 5.021 4.340 -0.000 0.000 0.269 298 Q C -0.648 175.400 176.000 0.079 0.000 1.051 298 Q CA -0.637 55.192 55.803 0.045 0.000 0.869 298 Q CB 1.830 30.578 28.738 0.016 0.000 1.346 298 Q HN 0.140 nan 8.270 nan 0.000 0.457 299 S N 0.957 116.697 115.700 0.067 0.000 2.438 299 S HA 0.364 4.834 4.470 -0.000 0.000 0.293 299 S C -0.537 174.120 174.600 0.094 0.000 1.141 299 S CA -0.559 57.685 58.200 0.073 0.000 1.080 299 S CB 0.795 64.017 63.200 0.037 0.000 0.978 299 S HN 0.289 nan 8.310 nan 0.000 0.479 300 V N 4.035 124.034 119.914 0.142 0.000 2.398 300 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 300 V C 0.241 176.426 176.094 0.152 0.000 1.026 300 V CA -0.624 61.768 62.300 0.154 0.000 0.868 300 V CB 1.732 33.677 31.823 0.202 0.000 0.982 300 V HN 0.807 nan 8.190 nan 0.000 0.443 301 T N 4.892 119.508 114.554 0.105 0.000 2.738 301 T HA 0.400 4.750 4.350 -0.000 0.000 0.298 301 T C -0.133 174.626 174.700 0.099 0.000 0.962 301 T CA -0.214 61.940 62.100 0.090 0.000 0.972 301 T CB 0.975 69.871 68.868 0.047 0.000 0.928 301 T HN 0.363 nan 8.240 nan 0.000 0.474 302 V N 5.980 125.982 119.914 0.147 0.000 2.348 302 V HA 0.452 4.571 4.120 -0.000 0.000 0.270 302 V C 0.420 176.559 176.094 0.075 0.000 1.037 302 V CA -0.628 61.733 62.300 0.102 0.000 0.872 302 V CB 0.593 32.478 31.823 0.103 0.000 1.002 302 V HN 0.694 nan 8.190 nan 0.000 0.464 303 R N 3.343 123.866 120.500 0.039 0.000 2.476 303 R HA 0.607 4.946 4.340 -0.000 0.000 0.305 303 R C 0.846 177.153 176.300 0.012 0.000 0.965 303 R CA 0.218 56.334 56.100 0.026 0.000 0.867 303 R CB 1.934 32.246 30.300 0.020 0.000 1.176 303 R HN 0.973 nan 8.270 nan 0.000 0.447 304 G N 2.736 111.543 108.800 0.011 0.000 2.596 304 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.304 304 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.304 304 G C 0.506 175.405 174.900 -0.002 0.000 1.189 304 G CA 0.247 45.350 45.100 0.004 0.000 0.986 304 G HN 0.628 nan 8.290 nan 0.000 0.548 305 R N 1.281 121.779 120.500 -0.003 0.000 2.362 305 R HA 0.297 4.637 4.340 -0.000 0.000 0.227 305 R C 0.720 177.018 176.300 -0.003 0.000 0.905 305 R CA 0.855 56.954 56.100 -0.002 0.000 1.067 305 R CB 0.445 30.750 30.300 0.008 0.000 1.078 305 R HN 0.713 nan 8.270 nan 0.000 0.516 306 T N -1.689 112.860 114.554 -0.008 0.000 2.779 306 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 306 T C -0.299 174.399 174.700 -0.003 0.000 0.987 306 T CA -0.812 61.279 62.100 -0.014 0.000 0.966 306 T CB 2.022 70.874 68.868 -0.027 0.000 0.933 306 T HN 0.054 nan 8.240 nan 0.000 0.442 307 A N 5.244 128.066 122.820 0.003 0.000 2.256 307 A HA 0.736 5.056 4.320 -0.000 0.000 0.317 307 A C -0.328 177.276 177.584 0.032 0.000 1.318 307 A CA -0.849 51.200 52.037 0.021 0.000 0.894 307 A CB 0.118 19.122 19.000 0.006 0.000 1.165 307 A HN 0.932 nan 8.150 nan 0.000 0.525 308 L N 3.085 124.332 121.223 0.040 0.000 2.381 308 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 308 L C -0.244 176.657 176.870 0.052 0.000 0.997 308 L CA -0.736 54.124 54.840 0.033 0.000 0.818 308 L CB 1.754 43.819 42.059 0.011 0.000 1.310 308 L HN 0.569 nan 8.230 nan 0.000 0.416 309 L N 0.909 122.161 121.223 0.049 0.000 2.476 309 L HA 0.062 4.402 4.340 -0.000 0.000 0.264 309 L C 1.703 178.589 176.870 0.026 0.000 1.224 309 L CA 0.066 54.932 54.840 0.043 0.000 0.821 309 L CB 1.048 43.127 42.059 0.034 0.000 1.101 309 L HN 0.925 nan 8.230 nan 0.000 0.488 310 S N -0.280 115.433 115.700 0.022 0.000 2.440 310 S HA -0.198 4.272 4.470 -0.000 0.000 0.240 310 S C 1.032 175.637 174.600 0.007 0.000 1.014 310 S CA 1.265 59.473 58.200 0.013 0.000 0.980 310 S CB -0.477 62.729 63.200 0.011 0.000 0.775 310 S HN 0.858 nan 8.310 nan 0.000 0.499 311 D N 0.035 120.439 120.400 0.007 0.000 2.325 311 D HA 0.281 4.920 4.640 -0.000 0.000 0.225 311 D C 1.359 177.658 176.300 -0.001 0.000 1.096 311 D CA 0.434 54.435 54.000 0.002 0.000 0.844 311 D CB -0.619 40.182 40.800 0.001 0.000 0.925 311 D HN 0.569 nan 8.370 nan 0.000 0.513 312 G N -0.121 108.679 108.800 0.000 0.000 2.184 312 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 312 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 312 G C 0.443 175.335 174.900 -0.013 0.000 0.975 312 G CA 0.405 45.500 45.100 -0.007 0.000 0.642 312 G HN 0.451 nan 8.290 nan 0.000 0.536 313 T N 1.903 116.454 114.554 -0.004 0.000 2.867 313 T HA 0.390 4.740 4.350 -0.000 0.000 0.297 313 T C 1.093 175.790 174.700 -0.006 0.000 0.989 313 T CA -0.046 62.051 62.100 -0.005 0.000 1.159 313 T CB 0.886 69.761 68.868 0.011 0.000 0.928 313 T HN 0.368 nan 8.240 nan 0.000 0.538 314 L N 2.531 123.730 121.223 -0.041 0.000 2.485 314 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 314 L C 0.647 177.547 176.870 0.050 0.000 1.207 314 L CA -0.128 54.678 54.840 -0.057 0.000 0.855 314 L CB 0.248 42.164 42.059 -0.238 0.000 1.114 314 L HN 0.762 nan 8.230 nan 0.000 0.485 315 A N 3.207 126.097 122.820 0.117 0.000 2.855 315 A HA 0.631 4.950 4.320 -0.000 0.000 0.313 315 A C 0.214 177.974 177.584 0.293 0.000 1.173 315 A CA 0.110 52.289 52.037 0.237 0.000 0.753 315 A CB 0.519 19.660 19.000 0.235 0.000 1.200 315 A HN 0.998 nan 8.150 nan 0.000 0.442 316 G N 1.102 110.097 108.800 0.326 0.000 2.804 316 G HA2 0.244 4.204 3.960 -0.000 0.000 0.230 316 G HA3 0.244 4.204 3.960 -0.000 0.000 0.230 316 G C 0.229 175.191 174.900 0.102 0.000 1.386 316 G CA 0.241 45.422 45.100 0.135 0.000 0.875 316 G HN 2.322 nan 8.290 nan 0.000 0.557 317 S N -1.599 114.077 115.700 -0.040 0.000 2.715 317 S HA 0.775 5.244 4.470 -0.000 0.000 0.307 317 S C 0.592 175.128 174.600 -0.107 0.000 1.119 317 S CA -0.423 57.771 58.200 -0.009 0.000 0.937 317 S CB 1.918 65.062 63.200 -0.094 0.000 1.150 317 S HN 1.074 nan 8.310 nan 0.000 0.521 318 I N 0.969 121.491 120.570 -0.080 0.000 3.927 318 I HA 0.347 4.517 4.170 -0.000 0.000 0.332 318 I C -0.145 175.905 176.117 -0.111 0.000 1.485 318 I CA -0.088 61.132 61.300 -0.134 0.000 1.131 318 I CB -0.455 37.483 38.000 -0.103 0.000 1.092 318 I HN 0.535 nan 8.210 nan 0.000 0.410 319 L N 2.431 123.603 121.223 -0.084 0.000 2.319 319 L HA 0.248 4.588 4.340 -0.000 0.000 0.280 319 L C 0.442 177.266 176.870 -0.076 0.000 1.099 319 L CA 0.239 55.050 54.840 -0.048 0.000 0.828 319 L CB 0.285 42.335 42.059 -0.014 0.000 1.150 319 L HN 0.052 nan 8.230 nan 0.000 0.442 320 K N 4.412 124.775 120.400 -0.061 0.000 2.205 320 K HA 0.134 4.454 4.320 -0.000 0.000 0.279 320 K C 0.830 177.403 176.600 -0.044 0.000 1.027 320 K CA -0.470 55.782 56.287 -0.058 0.000 0.932 320 K CB 1.430 33.899 32.500 -0.052 0.000 1.032 320 K HN 0.637 nan 8.250 nan 0.000 0.466 321 M N 3.449 123.027 119.600 -0.036 0.000 2.082 321 M HA -0.265 4.215 4.480 -0.000 0.000 0.258 321 M C 1.574 177.858 176.300 -0.027 0.000 1.069 321 M CA 2.218 57.506 55.300 -0.020 0.000 1.102 321 M CB -0.629 31.968 32.600 -0.005 0.000 1.336 321 M HN 0.792 nan 8.290 nan 0.000 0.404 322 N N -0.804 117.873 118.700 -0.039 0.000 2.205 322 N HA -0.199 4.541 4.740 -0.000 0.000 0.186 322 N C 1.404 176.860 175.510 -0.090 0.000 1.015 322 N CA 1.869 54.893 53.050 -0.043 0.000 0.862 322 N CB -0.590 37.873 38.487 -0.041 0.000 0.986 322 N HN 0.587 nan 8.380 nan 0.000 0.429 323 E N -0.074 120.056 120.200 -0.117 0.000 2.106 323 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 323 E C 2.212 178.643 176.600 -0.281 0.000 0.984 323 E CA 0.879 57.142 56.400 -0.228 0.000 0.806 323 E CB -0.353 29.250 29.700 -0.162 0.000 0.750 323 E HN 0.640 nan 8.360 nan 0.000 0.458 324 G N 1.617 110.364 108.800 -0.088 0.000 2.440 324 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.218 324 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.218 324 G C 1.720 176.569 174.900 -0.085 0.000 1.154 324 G CA 1.018 46.109 45.100 -0.015 0.000 0.767 324 G HN 0.351 nan 8.290 nan 0.000 0.552 325 A N 0.796 123.560 122.820 -0.094 0.000 1.908 325 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 325 A C 2.324 179.783 177.584 -0.208 0.000 1.181 325 A CA 2.100 54.073 52.037 -0.107 0.000 0.627 325 A CB -0.496 18.487 19.000 -0.028 0.000 0.818 325 A HN 0.419 nan 8.150 nan 0.000 0.445 326 R N -1.409 118.936 120.500 -0.259 0.000 2.073 326 R HA -0.174 4.166 4.340 -0.000 0.000 0.234 326 R C 2.181 178.223 176.300 -0.430 0.000 1.134 326 R CA 1.732 57.634 56.100 -0.330 0.000 0.952 326 R CB -0.494 29.591 30.300 -0.358 0.000 0.850 326 R HN 0.643 nan 8.270 nan 0.000 0.433 327 H N -0.080 118.737 119.070 -0.422 0.000 2.352 327 H HA -0.133 4.423 4.556 -0.000 0.000 0.299 327 H C 2.113 176.724 175.328 -1.194 0.000 1.097 327 H CA 1.686 57.213 56.048 -0.868 0.000 1.311 327 H CB -0.175 29.112 29.762 -0.792 0.000 1.377 327 H HN 0.234 nan 8.280 nan 0.000 0.504 328 M N 0.481 119.770 119.600 -0.519 0.000 2.117 328 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 328 M C 2.371 178.447 176.300 -0.374 0.000 1.065 328 M CA 1.108 56.199 55.300 -0.348 0.000 1.114 328 M CB -0.764 31.730 32.600 -0.176 0.000 1.361 328 M HN 0.172 nan 8.290 nan 0.000 0.408 329 R N 0.087 120.356 120.500 -0.384 0.000 2.096 329 R HA -0.196 4.144 4.340 -0.000 0.000 0.240 329 R C 2.046 178.163 176.300 -0.305 0.000 1.139 329 R CA 1.863 57.736 56.100 -0.378 0.000 0.952 329 R CB -0.260 29.786 30.300 -0.424 0.000 0.854 329 R HN 0.534 nan 8.270 nan 0.000 0.436 330 E N -0.448 119.558 120.200 -0.323 0.000 2.110 330 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 330 E C 1.792 178.380 176.600 -0.021 0.000 0.988 330 E CA 1.223 57.507 56.400 -0.193 0.000 0.804 330 E CB -0.144 29.440 29.700 -0.194 0.000 0.745 330 E HN 0.423 nan 8.360 nan 0.000 0.458 331 F N 0.340 120.235 119.950 -0.092 0.000 2.325 331 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 331 F C 2.402 178.138 175.800 -0.105 0.000 1.090 331 F CA 0.909 58.860 58.000 -0.082 0.000 1.392 331 F CB 0.211 39.174 39.000 -0.061 0.000 1.053 331 F HN 0.140 nan 8.300 nan 0.000 0.521 332 T N -5.269 109.272 114.554 -0.021 0.000 3.009 332 T HA 0.095 4.445 4.350 -0.000 0.000 0.267 332 T C 0.634 175.228 174.700 -0.176 0.000 0.942 332 T CA -0.089 61.926 62.100 -0.142 0.000 0.883 332 T CB -0.434 68.134 68.868 -0.500 0.000 1.192 332 T HN 0.298 nan 8.240 nan 0.000 0.524 333 N N 1.189 119.781 118.700 -0.181 0.000 2.708 333 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 333 N C 0.397 175.780 175.510 -0.213 0.000 1.097 333 N CA 0.230 53.175 53.050 -0.175 0.000 0.710 333 N CB -1.636 36.795 38.487 -0.093 0.000 1.032 333 N HN 0.879 nan 8.380 nan 0.000 0.551 334 C N -0.236 118.863 119.300 -0.335 0.000 2.649 334 C HA 0.608 5.068 4.460 -0.000 0.000 0.377 334 C C 1.639 176.482 174.990 -0.247 0.000 1.321 334 C CA -0.144 58.697 59.018 -0.295 0.000 2.368 334 C CB 0.826 28.244 27.740 -0.537 0.000 2.597 334 C HN 0.464 nan 8.230 nan 0.000 0.678 335 S N 0.548 116.178 115.700 -0.116 0.000 2.624 335 S HA 0.219 4.689 4.470 -0.000 0.000 0.263 335 S C 0.454 174.979 174.600 -0.125 0.000 1.287 335 S CA -0.401 57.734 58.200 -0.110 0.000 0.990 335 S CB 0.174 63.391 63.200 0.027 0.000 0.950 335 S HN 0.923 nan 8.310 nan 0.000 0.561 336 W N 0.484 121.786 121.300 0.003 0.000 2.363 336 W HA -0.041 4.619 4.660 -0.000 0.000 0.296 336 W C 2.910 179.441 176.519 0.019 0.000 1.212 336 W CA 1.153 58.498 57.345 0.001 0.000 1.260 336 W CB -0.891 28.568 29.460 -0.002 0.000 1.131 336 W HN 0.695 nan 8.180 nan 0.000 0.530 337 T N 0.252 114.961 114.554 0.259 0.000 2.665 337 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 337 T C 1.108 175.894 174.700 0.143 0.000 1.035 337 T CA 1.990 64.193 62.100 0.171 0.000 1.151 337 T CB -0.458 68.490 68.868 0.134 0.000 0.862 337 T HN 0.066 nan 8.240 nan 0.000 0.438 338 D N 0.693 121.172 120.400 0.131 0.000 2.117 338 D HA -0.038 4.602 4.640 -0.000 0.000 0.198 338 D C 2.183 178.559 176.300 0.126 0.000 0.982 338 D CA 0.595 54.687 54.000 0.154 0.000 0.828 338 D CB -0.283 40.641 40.800 0.207 0.000 0.967 338 D HN 0.256 nan 8.370 nan 0.000 0.464 339 I N 1.564 122.183 120.570 0.083 0.000 2.118 339 I HA -0.262 3.907 4.170 -0.000 0.000 0.241 339 I C 2.528 178.722 176.117 0.128 0.000 1.070 339 I CA 0.903 62.256 61.300 0.088 0.000 1.327 339 I CB -1.363 36.708 38.000 0.118 0.000 1.034 339 I HN -0.105 nan 8.210 nan 0.000 0.405 340 A N 0.927 123.842 122.820 0.159 0.000 1.883 340 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 340 A C 2.148 179.798 177.584 0.110 0.000 1.186 340 A CA 2.261 54.380 52.037 0.136 0.000 0.624 340 A CB -1.211 17.873 19.000 0.140 0.000 0.822 340 A HN 0.571 nan 8.150 nan 0.000 0.444 341 N N 0.048 118.808 118.700 0.101 0.000 2.007 341 N HA -0.187 4.553 4.740 -0.000 0.000 0.197 341 N C 1.731 177.280 175.510 0.066 0.000 1.050 341 N CA 1.935 55.027 53.050 0.069 0.000 0.856 341 N CB -0.501 38.026 38.487 0.067 0.000 1.050 341 N HN 0.744 nan 8.380 nan 0.000 0.423 342 I N -0.928 119.697 120.570 0.090 0.000 3.291 342 I HA 0.037 4.207 4.170 -0.000 0.000 0.279 342 I C 1.394 177.556 176.117 0.074 0.000 1.294 342 I CA 0.941 62.292 61.300 0.087 0.000 1.428 342 I CB -0.267 37.809 38.000 0.127 0.000 1.070 342 I HN 0.131 nan 8.210 nan 0.000 0.478 343 T N -4.353 110.248 114.554 0.077 0.000 3.010 343 T HA 0.265 4.614 4.350 -0.000 0.000 0.257 343 T C 1.280 176.029 174.700 0.082 0.000 1.020 343 T CA 0.447 62.592 62.100 0.075 0.000 0.938 343 T CB 0.579 69.490 68.868 0.072 0.000 1.049 343 T HN 0.341 nan 8.240 nan 0.000 0.522 344 S N 0.007 115.760 115.700 0.087 0.000 4.074 344 S HA 0.183 4.653 4.470 -0.000 0.000 0.220 344 S C 1.425 176.088 174.600 0.105 0.000 1.164 344 S CA 0.406 58.667 58.200 0.102 0.000 1.020 344 S CB -0.164 63.104 63.200 0.113 0.000 1.299 344 S HN 0.394 nan 8.310 nan 0.000 0.509 345 E N 1.245 121.498 120.200 0.089 0.000 2.047 345 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 345 E C 1.366 177.904 176.600 -0.104 0.000 0.987 345 E CA 1.425 57.847 56.400 0.037 0.000 0.799 345 E CB -0.126 29.581 29.700 0.012 0.000 0.752 345 E HN 0.417 nan 8.360 nan 0.000 0.449 346 N N 0.979 119.640 118.700 -0.065 0.000 2.069 346 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 346 N C 1.735 177.230 175.510 -0.025 0.000 1.031 346 N CA 1.419 54.424 53.050 -0.075 0.000 0.852 346 N CB -0.729 37.733 38.487 -0.041 0.000 1.018 346 N HN 0.245 nan 8.380 nan 0.000 0.423 347 A N 1.161 123.998 122.820 0.028 0.000 1.873 347 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 347 A C 2.405 180.031 177.584 0.070 0.000 1.193 347 A CA 2.530 54.610 52.037 0.071 0.000 0.629 347 A CB -1.134 17.921 19.000 0.090 0.000 0.826 347 A HN 0.356 nan 8.150 nan 0.000 0.447 348 A N -0.468 122.401 122.820 0.082 0.000 1.877 348 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 348 A C 2.126 179.770 177.584 0.100 0.000 1.186 348 A CA 1.899 54.018 52.037 0.137 0.000 0.620 348 A CB -0.493 18.680 19.000 0.288 0.000 0.822 348 A HN 0.571 nan 8.150 nan 0.000 0.443 349 K N -0.742 119.634 120.400 -0.040 0.000 2.063 349 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 349 K C 2.254 178.848 176.600 -0.010 0.000 1.048 349 K CA 1.423 57.652 56.287 -0.096 0.000 0.928 349 K CB -0.172 32.147 32.500 -0.301 0.000 0.713 349 K HN 0.408 nan 8.250 nan 0.000 0.442 350 Q N 0.547 120.356 119.800 0.015 0.000 2.167 350 Q HA -0.053 4.287 4.340 -0.000 0.000 0.202 350 Q C 2.007 178.023 176.000 0.027 0.000 0.970 350 Q CA 1.092 56.933 55.803 0.064 0.000 0.855 350 Q CB 0.014 28.871 28.738 0.198 0.000 0.911 350 Q HN 0.377 nan 8.270 nan 0.000 0.438 351 L N -0.739 120.503 121.223 0.032 0.000 2.599 351 L HA 0.102 4.442 4.340 -0.000 0.000 0.230 351 L C 1.048 177.931 176.870 0.021 0.000 1.141 351 L CA 0.440 55.287 54.840 0.013 0.000 0.877 351 L CB -0.167 41.907 42.059 0.026 0.000 1.009 351 L HN 0.310 nan 8.230 nan 0.000 0.447 352 G N 1.550 110.373 108.800 0.039 0.000 2.160 352 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.251 352 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.251 352 G C 0.629 175.574 174.900 0.075 0.000 1.008 352 G CA 0.506 45.636 45.100 0.051 0.000 0.724 352 G HN 0.576 nan 8.290 nan 0.000 0.514 353 I N -3.946 116.685 120.570 0.102 0.000 3.762 353 I HA 0.528 4.698 4.170 -0.000 0.000 0.333 353 I C 1.367 177.587 176.117 0.172 0.000 1.566 353 I CA -0.768 60.594 61.300 0.104 0.000 1.129 353 I CB -0.164 37.880 38.000 0.073 0.000 1.218 353 I HN -0.046 nan 8.210 nan 0.000 0.456 354 F N 3.760 123.721 119.950 0.017 0.000 2.546 354 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 354 F C 2.144 177.955 175.800 0.018 0.000 1.120 354 F CA 1.304 59.316 58.000 0.020 0.000 1.456 354 F CB -0.104 38.909 39.000 0.021 0.000 1.088 354 F HN 0.416 nan 8.300 nan 0.000 0.572 355 D N 0.451 120.852 120.400 0.001 0.000 2.264 355 D HA -0.211 4.429 4.640 -0.000 0.000 0.208 355 D C 1.708 177.945 176.300 -0.105 0.000 0.966 355 D CA 1.268 55.216 54.000 -0.087 0.000 0.864 355 D CB -0.409 40.380 40.800 -0.019 0.000 0.933 355 D HN 0.529 nan 8.370 nan 0.000 0.499 356 R N -1.195 119.271 120.500 -0.057 0.000 2.517 356 R HA 0.266 4.606 4.340 -0.000 0.000 0.265 356 R C 0.336 176.623 176.300 -0.022 0.000 0.921 356 R CA -0.415 55.660 56.100 -0.042 0.000 1.054 356 R CB 0.611 30.904 30.300 -0.012 0.000 1.340 356 R HN -0.175 nan 8.270 nan 0.000 0.551 357 K N -0.006 120.402 120.400 0.014 0.000 2.433 357 K HA 0.474 4.794 4.320 -0.000 0.000 0.252 357 K C 0.296 176.979 176.600 0.137 0.000 1.015 357 K CA -0.482 55.845 56.287 0.066 0.000 0.860 357 K CB 1.748 34.309 32.500 0.102 0.000 1.359 357 K HN 0.119 nan 8.250 nan 0.000 0.452 358 G N 0.307 109.207 108.800 0.165 0.000 2.176 358 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.232 358 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.232 358 G C -0.236 174.865 174.900 0.335 0.000 0.986 358 G CA 0.465 45.739 45.100 0.290 0.000 0.643 358 G HN 0.925 nan 8.290 nan 0.000 0.522 359 S N -1.443 114.355 115.700 0.164 0.000 2.541 359 S HA 0.612 5.082 4.470 -0.000 0.000 0.271 359 S C -0.454 174.160 174.600 0.023 0.000 1.133 359 S CA -0.218 58.051 58.200 0.115 0.000 0.876 359 S CB 2.236 65.521 63.200 0.142 0.000 1.105 359 S HN 1.191 nan 8.310 nan 0.000 0.470 360 V N 2.565 122.497 119.914 0.031 0.000 2.324 360 V HA 0.350 4.470 4.120 -0.000 0.000 0.244 360 V C -0.109 175.978 176.094 -0.011 0.000 1.144 360 V CA 0.325 62.627 62.300 0.003 0.000 1.158 360 V CB -1.076 30.747 31.823 0.001 0.000 1.254 360 V HN 0.960 nan 8.190 nan 0.000 0.492 361 T N 2.497 117.030 114.554 -0.036 0.000 3.032 361 T HA 0.347 4.697 4.350 -0.000 0.000 0.312 361 T C -0.190 174.480 174.700 -0.050 0.000 1.078 361 T CA -0.594 61.476 62.100 -0.051 0.000 1.028 361 T CB 1.937 70.744 68.868 -0.102 0.000 1.091 361 T HN 0.144 nan 8.240 nan 0.000 0.457 362 V N 3.008 122.903 119.914 -0.031 0.000 2.681 362 V HA 0.315 4.435 4.120 -0.000 0.000 0.306 362 V C 1.641 177.713 176.094 -0.037 0.000 1.077 362 V CA 2.070 64.356 62.300 -0.022 0.000 1.224 362 V CB 0.134 31.952 31.823 -0.008 0.000 0.879 362 V HN 1.349 nan 8.190 nan 0.000 0.494 363 G N 3.979 112.762 108.800 -0.029 0.000 2.279 363 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.223 363 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.223 363 G C 0.279 175.152 174.900 -0.044 0.000 1.015 363 G CA 0.024 45.103 45.100 -0.034 0.000 0.621 363 G HN 0.595 nan 8.290 nan 0.000 0.506 364 K N 1.173 121.538 120.400 -0.059 0.000 2.107 364 K HA 0.415 4.735 4.320 -0.000 0.000 0.251 364 K C -0.398 176.183 176.600 -0.031 0.000 1.012 364 K CA -0.750 55.498 56.287 -0.065 0.000 0.920 364 K CB 0.576 33.014 32.500 -0.104 0.000 1.033 364 K HN 0.126 nan 8.250 nan 0.000 0.478 365 D N 0.943 121.331 120.400 -0.020 0.000 2.506 365 D HA -0.030 4.610 4.640 -0.000 0.000 0.234 365 D C -0.120 176.181 176.300 0.002 0.000 1.143 365 D CA 0.395 54.395 54.000 -0.001 0.000 0.871 365 D CB 0.536 41.342 40.800 0.011 0.000 1.190 365 D HN 0.527 nan 8.370 nan 0.000 0.459 366 A N 2.603 125.428 122.820 0.008 0.000 3.056 366 A HA 0.152 4.471 4.320 -0.000 0.000 0.274 366 A C -0.471 177.123 177.584 0.017 0.000 1.661 366 A CA -0.467 51.575 52.037 0.008 0.000 1.363 366 A CB -0.198 18.808 19.000 0.009 0.000 1.139 366 A HN 0.223 nan 8.150 nan 0.000 0.598 367 D N 1.290 121.704 120.400 0.023 0.000 2.373 367 D HA 0.644 5.284 4.640 -0.000 0.000 0.227 367 D C -0.477 175.842 176.300 0.032 0.000 1.091 367 D CA 0.401 54.423 54.000 0.037 0.000 0.840 367 D CB 1.154 41.984 40.800 0.050 0.000 1.060 367 D HN 0.386 nan 8.370 nan 0.000 0.502 368 L N 1.216 122.456 121.223 0.029 0.000 2.506 368 L HA 0.563 4.903 4.340 -0.000 0.000 0.257 368 L C -1.063 175.820 176.870 0.021 0.000 0.964 368 L CA -1.139 53.711 54.840 0.017 0.000 0.836 368 L CB 2.569 44.627 42.059 -0.002 0.000 1.384 368 L HN 0.024 nan 8.230 nan 0.000 0.410 369 V N 3.451 123.373 119.914 0.013 0.000 2.531 369 V HA 0.565 4.685 4.120 -0.000 0.000 0.301 369 V C -0.558 175.527 176.094 -0.015 0.000 1.034 369 V CA -0.313 61.997 62.300 0.016 0.000 0.865 369 V CB 1.987 33.827 31.823 0.028 0.000 0.995 369 V HN 0.563 nan 8.190 nan 0.000 0.424 370 I N 7.599 128.162 120.570 -0.012 0.000 2.342 370 I HA 0.545 4.715 4.170 -0.000 0.000 0.291 370 I C -0.077 176.022 176.117 -0.030 0.000 1.010 370 I CA -0.380 60.892 61.300 -0.047 0.000 1.308 370 I CB 1.542 39.511 38.000 -0.052 0.000 1.400 370 I HN 0.601 nan 8.210 nan 0.000 0.488 371 V N 2.491 122.361 119.914 -0.074 0.000 3.040 371 V HA 0.722 4.842 4.120 -0.000 0.000 0.312 371 V C 0.042 176.085 176.094 -0.085 0.000 1.115 371 V CA -0.648 61.622 62.300 -0.050 0.000 0.998 371 V CB 1.728 33.540 31.823 -0.017 0.000 1.042 371 V HN 0.769 nan 8.190 nan 0.000 0.433 372 S N 1.212 116.898 115.700 -0.024 0.000 2.661 372 S HA 0.303 4.773 4.470 -0.000 0.000 0.265 372 S C 1.334 175.963 174.600 0.048 0.000 1.225 372 S CA 0.187 58.379 58.200 -0.013 0.000 0.986 372 S CB 1.042 64.251 63.200 0.016 0.000 1.008 372 S HN 2.156 nan 8.310 nan 0.000 0.565 373 S N -1.264 114.491 115.700 0.092 0.000 2.547 373 S HA -0.053 4.417 4.470 -0.000 0.000 0.235 373 S C 0.415 175.207 174.600 0.319 0.000 0.980 373 S CA 1.174 59.539 58.200 0.276 0.000 0.941 373 S CB -0.626 62.687 63.200 0.188 0.000 0.763 373 S HN 0.789 nan 8.310 nan 0.000 0.532 374 D N -0.926 119.582 120.400 0.180 0.000 2.479 374 D HA 0.337 4.977 4.640 -0.000 0.000 0.218 374 D C -0.038 176.308 176.300 0.077 0.000 1.177 374 D CA 0.039 54.094 54.000 0.092 0.000 0.830 374 D CB 0.147 40.965 40.800 0.031 0.000 1.014 374 D HN 0.376 nan 8.370 nan 0.000 0.503 375 C N 0.989 120.393 119.300 0.173 0.000 4.392 375 C HA -0.160 4.300 4.460 -0.000 0.000 0.280 375 C C 0.362 175.374 174.990 0.037 0.000 1.381 375 C CA -0.089 59.002 59.018 0.123 0.000 1.871 375 C CB -2.074 25.706 27.740 0.068 0.000 1.323 375 C HN 0.358 nan 8.230 nan 0.000 0.772 376 E N 0.547 120.765 120.200 0.030 0.000 2.373 376 E HA 0.340 4.690 4.350 -0.000 0.000 0.267 376 E C 0.295 176.917 176.600 0.037 0.000 1.032 376 E CA 0.080 56.492 56.400 0.020 0.000 0.889 376 E CB 0.874 30.589 29.700 0.025 0.000 0.984 376 E HN 0.413 nan 8.360 nan 0.000 0.425 377 V N 5.120 125.061 119.914 0.045 0.000 2.508 377 V HA 0.045 4.165 4.120 -0.000 0.000 0.281 377 V C 1.473 177.690 176.094 0.205 0.000 1.041 377 V CA 0.289 62.645 62.300 0.095 0.000 1.016 377 V CB 0.476 32.311 31.823 0.020 0.000 0.984 377 V HN 0.611 nan 8.190 nan 0.000 0.478 378 I N 4.065 124.726 120.570 0.152 0.000 3.445 378 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 378 I C 0.195 176.352 176.117 0.066 0.000 1.198 378 I CA 0.749 62.105 61.300 0.092 0.000 1.417 378 I CB 0.599 38.606 38.000 0.011 0.000 1.205 378 I HN 0.409 nan 8.210 nan 0.000 0.448 379 L N -0.521 120.770 121.223 0.114 0.000 2.591 379 L HA 0.421 4.761 4.340 -0.000 0.000 0.257 379 L C -1.512 175.439 176.870 0.135 0.000 0.935 379 L CA -0.087 54.796 54.840 0.072 0.000 0.873 379 L CB 2.448 44.492 42.059 -0.025 0.000 1.397 379 L HN -0.189 nan 8.230 nan 0.000 0.414 380 T N 4.488 119.142 114.554 0.167 0.000 2.881 380 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 380 T C -0.765 173.983 174.700 0.079 0.000 1.000 380 T CA -0.268 61.906 62.100 0.124 0.000 0.978 380 T CB 1.477 70.436 68.868 0.151 0.000 0.997 380 T HN 0.321 nan 8.240 nan 0.000 0.443 381 I N 1.814 122.414 120.570 0.050 0.000 2.441 381 I HA 0.479 4.649 4.170 -0.000 0.000 0.295 381 I C -0.491 175.653 176.117 0.044 0.000 0.994 381 I CA -0.563 60.759 61.300 0.036 0.000 1.144 381 I CB 1.496 39.505 38.000 0.016 0.000 1.314 381 I HN 0.608 nan 8.210 nan 0.000 0.445 382 C N 4.861 124.188 119.300 0.046 0.000 2.344 382 C HA 0.415 4.875 4.460 -0.000 0.000 0.326 382 C C 0.467 175.483 174.990 0.043 0.000 1.201 382 C CA -0.936 58.114 59.018 0.053 0.000 1.410 382 C CB 0.156 27.937 27.740 0.069 0.000 2.070 382 C HN 0.924 nan 8.230 nan 0.000 0.445 383 R N 1.916 122.438 120.500 0.038 0.000 3.405 383 R HA -0.162 4.178 4.340 -0.000 0.000 0.258 383 R C 1.169 177.483 176.300 0.023 0.000 1.030 383 R CA 1.155 57.271 56.100 0.028 0.000 0.691 383 R CB -1.954 28.362 30.300 0.026 0.000 1.093 383 R HN 1.684 nan 8.270 nan 0.000 0.448 384 G N -2.000 106.813 108.800 0.023 0.000 2.213 384 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.236 384 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.236 384 G C -0.101 174.812 174.900 0.021 0.000 0.991 384 G CA 0.088 45.200 45.100 0.021 0.000 0.629 384 G HN 0.534 nan 8.290 nan 0.000 0.517 385 N N 0.375 119.089 118.700 0.022 0.000 2.421 385 N HA 0.595 5.335 4.740 -0.000 0.000 0.285 385 N C 0.270 175.794 175.510 0.022 0.000 1.027 385 N CA -0.810 52.252 53.050 0.020 0.000 0.918 385 N CB 1.500 40.000 38.487 0.021 0.000 1.152 385 N HN 0.227 nan 8.380 nan 0.000 0.485 386 I N 1.863 122.441 120.570 0.013 0.000 2.662 386 I HA -0.055 4.115 4.170 -0.000 0.000 0.285 386 I C 1.010 177.142 176.117 0.025 0.000 1.161 386 I CA 0.271 61.578 61.300 0.011 0.000 1.415 386 I CB 0.518 38.509 38.000 -0.015 0.000 1.385 386 I HN 0.744 nan 8.210 nan 0.000 0.552 387 A N 7.060 129.914 122.820 0.056 0.000 2.324 387 A HA 0.286 4.606 4.320 -0.000 0.000 0.220 387 A C 0.135 177.811 177.584 0.154 0.000 1.209 387 A CA 0.167 52.254 52.037 0.083 0.000 0.918 387 A CB 0.494 19.544 19.000 0.082 0.000 0.959 387 A HN 0.626 nan 8.150 nan 0.000 0.507 388 F N -0.748 119.186 119.950 -0.027 0.000 2.635 388 F HA 0.647 5.174 4.527 -0.000 0.000 0.314 388 F C -2.084 173.698 175.800 -0.031 0.000 1.119 388 F CA -1.301 56.677 58.000 -0.036 0.000 1.000 388 F CB 1.140 40.114 39.000 -0.044 0.000 1.278 388 F HN -0.064 nan 8.300 nan 0.000 0.446 389 I N 5.062 125.016 120.570 -1.027 0.000 2.512 389 I HA 0.361 4.531 4.170 -0.000 0.000 0.287 389 I C 0.006 175.406 176.117 -1.196 0.000 1.069 389 I CA -0.626 60.164 61.300 -0.849 0.000 1.056 389 I CB 2.209 39.977 38.000 -0.387 0.000 1.229 389 I HN 0.707 nan 8.210 nan 0.000 0.429 390 S N 4.846 119.996 115.700 -0.917 0.000 2.562 390 S HA 0.142 4.612 4.470 -0.000 0.000 0.256 390 S C 1.292 175.767 174.600 -0.208 0.000 1.248 390 S CA -0.134 57.808 58.200 -0.431 0.000 0.988 390 S CB 0.443 63.649 63.200 0.010 0.000 1.035 390 S HN 0.775 nan 8.310 nan 0.000 0.548 391 K N 0.374 120.736 120.400 -0.063 0.000 2.209 391 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 391 K C -0.132 176.435 176.600 -0.055 0.000 1.048 391 K CA 1.279 57.540 56.287 -0.044 0.000 0.940 391 K CB -0.331 32.166 32.500 -0.005 0.000 0.729 391 K HN 0.584 nan 8.250 nan 0.000 0.451 392 E N 1.394 121.558 120.200 -0.059 0.000 1.892 392 E HA 0.199 4.549 4.350 -0.000 0.000 0.271 392 E C -0.925 175.624 176.600 -0.084 0.000 1.146 392 E CA -0.160 56.206 56.400 -0.058 0.000 1.096 392 E CB 1.041 30.715 29.700 -0.042 0.000 1.155 392 E HN 0.348 nan 8.360 nan 0.000 0.458 393 A N 2.734 125.504 122.820 -0.084 0.000 2.293 393 A HA 0.641 4.960 4.320 -0.000 0.000 0.302 393 A C -0.282 177.266 177.584 -0.059 0.000 1.119 393 A CA -0.518 51.468 52.037 -0.085 0.000 0.823 393 A CB 0.548 19.496 19.000 -0.088 0.000 1.097 393 A HN 0.470 nan 8.150 nan 0.000 0.491 394 D N 0.000 120.367 120.400 -0.054 0.000 6.856 394 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 394 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 394 D CB 0.000 40.780 40.800 -0.034 0.000 0.688 394 D HN 0.000 nan 8.370 nan 0.000 0.683