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 1ein_1_C DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.703 176.600 0.171 0.000 1.382 1 E CA 0.000 56.479 56.400 0.132 0.000 0.976 1 E CB 0.000 29.796 29.700 0.159 0.000 0.812 2 V N 1.386 121.380 119.914 0.133 0.000 3.023 2 V HA 0.195 4.314 4.120 -0.002 0.000 0.294 2 V C -0.439 175.689 176.094 0.057 0.000 1.324 2 V CA -0.463 61.915 62.300 0.130 0.000 0.979 2 V CB 2.135 34.074 31.823 0.195 0.000 1.093 2 V HN 0.314 nan 8.190 nan 0.000 0.434 3 S N 3.574 119.289 115.700 0.024 0.000 2.568 3 S HA 0.094 4.563 4.470 -0.002 0.000 0.282 3 S C 0.929 175.524 174.600 -0.009 0.000 1.338 3 S CA 0.685 58.884 58.200 -0.002 0.000 1.045 3 S CB 1.354 64.548 63.200 -0.010 0.000 0.873 3 S HN 0.859 nan 8.310 nan 0.000 0.516 4 Q N 2.083 121.872 119.800 -0.018 0.000 2.112 4 Q HA -0.184 4.155 4.340 -0.002 0.000 0.206 4 Q C 1.195 177.205 176.000 0.017 0.000 0.987 4 Q CA 2.741 58.538 55.803 -0.011 0.000 0.858 4 Q CB -0.787 27.928 28.738 -0.038 0.000 0.905 4 Q HN 0.949 nan 8.270 nan 0.000 0.420 5 D N -0.303 120.080 120.400 -0.028 0.000 2.104 5 D HA -0.170 4.469 4.640 -0.002 0.000 0.194 5 D C 1.773 177.994 176.300 -0.132 0.000 0.994 5 D CA 1.264 55.227 54.000 -0.062 0.000 0.830 5 D CB -0.196 40.572 40.800 -0.052 0.000 0.959 5 D HN 0.216 nan 8.370 nan 0.000 0.452 6 L N -0.246 120.866 121.223 -0.186 0.000 1.989 6 L HA -0.180 4.159 4.340 -0.002 0.000 0.211 6 L C 2.185 178.690 176.870 -0.608 0.000 1.071 6 L CA 1.244 55.811 54.840 -0.456 0.000 0.749 6 L CB -0.346 41.407 42.059 -0.509 0.000 0.890 6 L HN 0.108 nan 8.230 nan 0.000 0.431 7 F N 1.358 121.042 119.950 -0.443 0.000 2.120 7 F HA -0.322 4.204 4.527 -0.002 0.000 0.300 7 F C 2.264 177.909 175.800 -0.259 0.000 1.095 7 F CA 2.074 59.922 58.000 -0.255 0.000 1.249 7 F CB -0.264 38.683 39.000 -0.089 0.000 0.995 7 F HN 0.223 nan 8.300 nan 0.000 0.480 8 N N 0.308 118.957 118.700 -0.086 0.000 2.120 8 N HA -0.173 4.566 4.740 -0.002 0.000 0.188 8 N C 1.818 177.098 175.510 -0.383 0.000 1.024 8 N CA 1.581 54.511 53.050 -0.201 0.000 0.852 8 N CB -0.648 37.779 38.487 -0.100 0.000 1.003 8 N HN 0.509 nan 8.380 nan 0.000 0.424 9 Q N -0.625 118.963 119.800 -0.354 0.000 2.079 9 Q HA -0.038 4.301 4.340 -0.002 0.000 0.200 9 Q C 1.510 177.293 176.000 -0.361 0.000 0.974 9 Q CA 0.801 56.358 55.803 -0.410 0.000 0.840 9 Q CB -0.132 28.472 28.738 -0.224 0.000 0.898 9 Q HN 0.261 nan 8.270 nan 0.000 0.430 10 F N 1.094 120.774 119.950 -0.450 0.000 2.126 10 F HA -0.215 4.311 4.527 -0.002 0.000 0.299 10 F C 2.057 177.362 175.800 -0.826 0.000 1.096 10 F CA 1.304 59.062 58.000 -0.402 0.000 1.255 10 F CB -1.014 37.797 39.000 -0.316 0.000 0.997 10 F HN 0.181 nan 8.300 nan 0.000 0.479 11 N N 0.029 118.099 118.700 -1.051 0.000 2.106 11 N HA -0.166 4.573 4.740 -0.002 0.000 0.188 11 N C 1.863 176.989 175.510 -0.640 0.000 1.029 11 N CA 0.698 53.079 53.050 -1.114 0.000 0.848 11 N CB -0.167 37.728 38.487 -0.987 0.000 1.007 11 N HN 0.088 nan 8.380 nan 0.000 0.423 12 L N -0.082 120.786 121.223 -0.592 0.000 2.042 12 L HA -0.052 4.287 4.340 -0.002 0.000 0.210 12 L C 1.329 177.909 176.870 -0.484 0.000 1.076 12 L CA 1.717 56.211 54.840 -0.577 0.000 0.749 12 L CB -0.707 40.905 42.059 -0.745 0.000 0.893 12 L HN 0.247 nan 8.230 nan 0.000 0.432 13 F N -0.872 118.958 119.950 -0.200 0.000 2.558 13 F HA 0.032 4.558 4.527 -0.001 0.000 0.298 13 F C 2.366 178.125 175.800 -0.068 0.000 1.119 13 F CA 0.462 58.434 58.000 -0.047 0.000 1.451 13 F CB -0.655 38.202 39.000 -0.237 0.000 1.091 13 F HN 0.184 nan 8.300 nan 0.000 0.563 14 A N 0.161 122.802 122.820 -0.298 0.000 1.898 14 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 14 A C 2.151 179.505 177.584 -0.383 0.000 1.181 14 A CA 1.404 52.955 52.037 -0.811 0.000 0.620 14 A CB -0.607 17.934 19.000 -0.764 0.000 0.819 14 A HN 0.402 nan 8.150 nan 0.000 0.442 15 Q N -1.840 117.793 119.800 -0.277 0.000 2.119 15 Q HA -0.166 4.173 4.340 -0.002 0.000 0.201 15 Q C 1.895 177.833 176.000 -0.103 0.000 0.972 15 Q CA 1.513 57.187 55.803 -0.215 0.000 0.847 15 Q CB -0.312 28.255 28.738 -0.284 0.000 0.903 15 Q HN 0.798 nan 8.270 nan 0.000 0.433 16 Y N 0.924 121.201 120.300 -0.039 0.000 2.165 16 Y HA -0.245 4.304 4.550 -0.002 0.000 0.286 16 Y C 2.728 178.665 175.900 0.063 0.000 1.155 16 Y CA 1.483 59.640 58.100 0.095 0.000 1.164 16 Y CB -0.223 38.338 38.460 0.168 0.000 0.978 16 Y HN 0.030 nan 8.280 nan 0.000 0.513 17 S N -0.248 115.562 115.700 0.183 0.000 2.353 17 S HA -0.294 4.175 4.470 -0.002 0.000 0.222 17 S C 2.356 177.031 174.600 0.124 0.000 1.035 17 S CA 1.254 59.525 58.200 0.118 0.000 1.025 17 S CB -0.877 62.410 63.200 0.145 0.000 0.902 17 S HN 0.541 nan 8.310 nan 0.000 0.440 18 A N 1.540 124.405 122.820 0.075 0.000 1.940 18 A HA -0.006 4.313 4.320 -0.002 0.000 0.219 18 A C 2.333 180.038 177.584 0.201 0.000 1.176 18 A CA 1.875 53.990 52.037 0.130 0.000 0.631 18 A CB -1.118 17.846 19.000 -0.060 0.000 0.814 18 A HN 0.552 nan 8.150 nan 0.000 0.446 19 A N -0.402 122.510 122.820 0.154 0.000 2.024 19 A HA 0.160 4.479 4.320 -0.002 0.000 0.220 19 A C 2.345 180.143 177.584 0.357 0.000 1.164 19 A CA 1.893 54.058 52.037 0.214 0.000 0.643 19 A CB -0.756 18.383 19.000 0.232 0.000 0.806 19 A HN 1.096 nan 8.150 nan 0.000 0.451 20 A N -1.896 121.090 122.820 0.276 0.000 2.066 20 A HA 0.076 4.395 4.320 -0.002 0.000 0.218 20 A C 1.871 179.470 177.584 0.024 0.000 1.157 20 A CA 1.015 53.130 52.037 0.128 0.000 0.670 20 A CB -0.606 18.262 19.000 -0.220 0.000 0.804 20 A HN 0.572 nan 8.150 nan 0.000 0.453 21 Y N -0.502 119.861 120.300 0.105 0.000 2.457 21 Y HA -0.028 4.521 4.550 -0.002 0.000 0.292 21 Y C 1.346 177.287 175.900 0.068 0.000 1.125 21 Y CA -0.366 57.783 58.100 0.082 0.000 1.254 21 Y CB -0.654 37.845 38.460 0.066 0.000 1.012 21 Y HN 0.195 nan 8.280 nan 0.000 0.555 22 c N 1.392 120.123 118.600 0.218 0.000 2.638 22 c HA 0.109 4.678 4.570 -0.002 0.000 0.410 22 c C 2.297 176.445 174.090 0.096 0.000 1.404 22 c CA 0.087 56.496 56.329 0.133 0.000 1.651 22 c CB -0.049 42.521 42.510 0.101 0.000 2.495 22 c HN 0.786 nan 8.230 nan 0.000 0.606 23 G N 3.899 112.741 108.800 0.070 0.000 2.529 23 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.219 23 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.219 23 G C 1.562 176.464 174.900 0.003 0.000 1.177 23 G CA 1.226 46.349 45.100 0.038 0.000 0.773 23 G HN 0.910 nan 8.290 nan 0.000 0.573 24 K N 0.313 120.711 120.400 -0.003 0.000 2.281 24 K HA -0.038 4.281 4.320 -0.002 0.000 0.203 24 K C 1.517 178.064 176.600 -0.087 0.000 1.046 24 K CA 1.389 57.651 56.287 -0.040 0.000 0.938 24 K CB -0.218 32.269 32.500 -0.023 0.000 0.737 24 K HN 0.144 nan 8.250 nan 0.000 0.458 25 N N 1.032 119.724 118.700 -0.014 0.000 2.515 25 N HA -0.019 4.720 4.740 -0.002 0.000 0.191 25 N C -0.126 175.344 175.510 -0.068 0.000 1.182 25 N CA 0.545 53.606 53.050 0.018 0.000 0.879 25 N CB 0.066 38.675 38.487 0.205 0.000 0.984 25 N HN 0.498 nan 8.380 nan 0.000 0.453 26 N N -0.070 118.554 118.700 -0.126 0.000 2.171 26 N HA 0.010 4.749 4.740 -0.002 0.000 0.212 26 N C -0.462 174.936 175.510 -0.186 0.000 1.184 26 N CA 0.007 52.969 53.050 -0.147 0.000 0.888 26 N CB 0.661 39.096 38.487 -0.088 0.000 1.038 26 N HN 0.160 nan 8.380 nan 0.000 0.517 27 D N -0.287 119.976 120.400 -0.227 0.000 2.563 27 D HA 0.096 4.735 4.640 -0.002 0.000 0.256 27 D C -0.008 176.130 176.300 -0.271 0.000 1.400 27 D CA -0.311 53.573 54.000 -0.194 0.000 0.800 27 D CB -0.498 40.234 40.800 -0.113 0.000 1.145 27 D HN -0.006 nan 8.370 nan 0.000 0.501 28 A N 1.650 124.172 122.820 -0.497 0.000 2.477 28 A HA 0.505 4.824 4.320 -0.002 0.000 0.246 28 A C -2.305 174.999 177.584 -0.466 0.000 1.078 28 A CA -0.705 50.952 52.037 -0.634 0.000 0.770 28 A CB -0.100 18.046 19.000 -1.425 0.000 1.011 28 A HN 0.029 nan 8.150 nan 0.000 0.494 29 P HA 0.294 nan 4.420 nan 0.000 0.271 29 P C -0.099 177.186 177.300 -0.025 0.000 1.218 29 P CA 0.065 63.108 63.100 -0.094 0.000 0.780 29 P CB 0.589 32.262 31.700 -0.045 0.000 0.901 30 A N 2.329 125.182 122.820 0.055 0.000 2.511 30 A HA 0.428 4.747 4.320 -0.002 0.000 0.242 30 A C 1.512 179.171 177.584 0.125 0.000 1.069 30 A CA 0.900 53.018 52.037 0.136 0.000 0.763 30 A CB -1.337 17.749 19.000 0.143 0.000 1.001 30 A HN 0.867 nan 8.150 nan 0.000 0.498 31 G N 1.269 110.167 108.800 0.164 0.000 2.254 31 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.225 31 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.225 31 G C 0.783 175.756 174.900 0.123 0.000 1.003 31 G CA 0.845 46.015 45.100 0.117 0.000 0.622 31 G HN 2.047 nan 8.290 nan 0.000 0.507 32 T N -0.222 114.438 114.554 0.176 0.000 2.698 32 T HA 0.529 4.878 4.350 -0.002 0.000 0.295 32 T C 0.141 174.974 174.700 0.223 0.000 1.007 32 T CA 0.435 62.642 62.100 0.178 0.000 0.980 32 T CB 0.969 69.919 68.868 0.137 0.000 1.036 32 T HN 0.285 nan 8.240 nan 0.000 0.526 33 N N 0.300 119.082 118.700 0.136 0.000 2.421 33 N HA 0.473 5.212 4.740 -0.002 0.000 0.285 33 N C -0.827 174.624 175.510 -0.100 0.000 1.027 33 N CA -0.737 52.300 53.050 -0.021 0.000 0.918 33 N CB 0.450 38.912 38.487 -0.042 0.000 1.152 33 N HN 0.484 nan 8.380 nan 0.000 0.485 34 I N 1.426 121.685 120.570 -0.518 0.000 2.845 34 I HA 0.017 4.186 4.170 -0.002 0.000 0.296 34 I C 0.948 176.910 176.117 -0.259 0.000 1.216 34 I CA 0.718 61.641 61.300 -0.629 0.000 1.438 34 I CB -0.495 37.018 38.000 -0.812 0.000 1.342 34 I HN 0.693 nan 8.210 nan 0.000 0.577 35 T N 2.455 116.924 114.554 -0.143 0.000 2.853 35 T HA 0.675 5.024 4.350 -0.002 0.000 0.311 35 T C -1.171 173.490 174.700 -0.065 0.000 1.307 35 T CA -0.828 61.214 62.100 -0.096 0.000 1.019 35 T CB 1.308 70.150 68.868 -0.044 0.000 1.264 35 T HN 0.500 nan 8.240 nan 0.000 0.497 36 c N 2.546 121.108 118.600 -0.063 0.000 2.431 36 c HA 0.762 5.331 4.570 -0.002 0.000 0.321 36 c C 0.872 174.945 174.090 -0.029 0.000 1.202 36 c CA -0.661 55.645 56.329 -0.039 0.000 1.398 36 c CB 0.893 43.370 42.510 -0.055 0.000 2.047 36 c HN 1.205 nan 8.230 nan 0.000 0.465 37 T N 1.204 115.752 114.554 -0.011 0.000 2.932 37 T HA 0.487 4.836 4.350 -0.002 0.000 0.312 37 T C 0.881 175.572 174.700 -0.016 0.000 1.071 37 T CA 0.957 63.050 62.100 -0.010 0.000 1.128 37 T CB 0.519 69.387 68.868 -0.001 0.000 0.984 37 T HN 2.137 nan 8.240 nan 0.000 0.549 38 G N 2.223 111.014 108.800 -0.016 0.000 2.552 38 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.265 38 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.265 38 G C 0.099 174.982 174.900 -0.029 0.000 1.234 38 G CA 0.187 45.276 45.100 -0.017 0.000 0.944 38 G HN 1.045 nan 8.290 nan 0.000 0.568 39 N N 1.153 119.833 118.700 -0.033 0.000 2.610 39 N HA 0.442 5.181 4.740 -0.002 0.000 0.309 39 N C 1.568 177.036 175.510 -0.069 0.000 1.536 39 N CA 0.499 53.519 53.050 -0.049 0.000 0.954 39 N CB 0.140 38.603 38.487 -0.040 0.000 1.310 39 N HN 0.794 nan 8.380 nan 0.000 0.502 40 A N -0.061 122.719 122.820 -0.068 0.000 1.969 40 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 40 A C 1.190 178.703 177.584 -0.118 0.000 1.169 40 A CA 0.901 52.888 52.037 -0.083 0.000 0.635 40 A CB -0.264 18.706 19.000 -0.050 0.000 0.810 40 A HN 0.597 nan 8.150 nan 0.000 0.445 41 c N -4.112 114.410 118.600 -0.129 0.000 3.452 41 c HA 0.530 5.099 4.570 -0.002 0.000 0.251 41 c C -1.694 172.283 174.090 -0.187 0.000 1.160 41 c CA -1.421 54.797 56.329 -0.184 0.000 1.328 41 c CB 0.640 43.023 42.510 -0.212 0.000 1.819 41 c HN 0.247 nan 8.230 nan 0.000 0.543 42 P HA -0.107 nan 4.420 nan 0.000 0.214 42 P C 1.553 178.752 177.300 -0.168 0.000 1.162 42 P CA 1.918 64.933 63.100 -0.142 0.000 0.874 42 P CB 0.309 31.941 31.700 -0.112 0.000 0.784 43 E N -0.090 119.992 120.200 -0.198 0.000 2.118 43 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 43 E C 2.207 178.649 176.600 -0.265 0.000 0.992 43 E CA 0.807 57.077 56.400 -0.216 0.000 0.804 43 E CB -1.196 28.354 29.700 -0.250 0.000 0.741 43 E HN 0.116 nan 8.360 nan 0.000 0.458 44 V N 1.411 121.110 119.914 -0.357 0.000 2.358 44 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 44 V C 2.145 178.054 176.094 -0.310 0.000 1.047 44 V CA 1.782 63.797 62.300 -0.475 0.000 1.035 44 V CB -0.449 30.931 31.823 -0.738 0.000 0.658 44 V HN 0.240 nan 8.190 nan 0.000 0.452 45 E N 0.037 120.092 120.200 -0.242 0.000 2.106 45 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 45 E C 2.286 178.803 176.600 -0.139 0.000 0.984 45 E CA 1.066 57.361 56.400 -0.175 0.000 0.806 45 E CB -0.154 29.462 29.700 -0.140 0.000 0.750 45 E HN 0.524 nan 8.360 nan 0.000 0.458 46 K N 1.222 121.538 120.400 -0.140 0.000 2.147 46 K HA -0.062 4.257 4.320 -0.002 0.000 0.205 46 K C 0.822 177.359 176.600 -0.105 0.000 1.049 46 K CA 0.747 56.968 56.287 -0.111 0.000 0.936 46 K CB 0.008 32.442 32.500 -0.111 0.000 0.722 46 K HN 0.024 nan 8.250 nan 0.000 0.446 47 A N 1.546 124.292 122.820 -0.123 0.000 2.280 47 A HA 0.029 4.348 4.320 -0.002 0.000 0.268 47 A C -0.338 177.199 177.584 -0.078 0.000 1.111 47 A CA -0.190 51.790 52.037 -0.095 0.000 0.814 47 A CB 0.330 19.277 19.000 -0.089 0.000 1.093 47 A HN 0.399 nan 8.150 nan 0.000 0.498 48 D N 0.478 120.847 120.400 -0.052 0.000 2.494 48 D HA 0.451 5.090 4.640 -0.002 0.000 0.217 48 D C -0.491 175.790 176.300 -0.032 0.000 1.153 48 D CA 0.219 54.196 54.000 -0.038 0.000 0.954 48 D CB -0.009 40.781 40.800 -0.016 0.000 1.034 48 D HN 0.618 nan 8.370 nan 0.000 0.518 49 A N 3.095 125.874 122.820 -0.067 0.000 2.310 49 A HA 0.626 4.945 4.320 -0.002 0.000 0.304 49 A C 0.016 177.503 177.584 -0.162 0.000 1.231 49 A CA -0.666 51.327 52.037 -0.072 0.000 0.799 49 A CB 0.913 19.870 19.000 -0.071 0.000 1.162 49 A HN 0.437 nan 8.150 nan 0.000 0.486 50 T N -0.778 113.701 114.554 -0.124 0.000 2.908 50 T HA 0.719 5.068 4.350 -0.002 0.000 0.290 50 T C -0.416 174.206 174.700 -0.131 0.000 1.034 50 T CA -0.610 61.407 62.100 -0.138 0.000 1.010 50 T CB 0.766 69.631 68.868 -0.005 0.000 1.068 50 T HN 0.219 nan 8.240 nan 0.000 0.481 51 F N 1.605 121.543 119.950 -0.022 0.000 2.538 51 F HA 0.303 4.829 4.527 -0.002 0.000 0.371 51 F C 1.054 176.906 175.800 0.086 0.000 1.087 51 F CA -0.814 57.192 58.000 0.010 0.000 1.250 51 F CB 0.530 39.508 39.000 -0.036 0.000 1.110 51 F HN 0.365 nan 8.300 nan 0.000 0.570 52 L N 3.374 124.797 121.223 0.333 0.000 2.362 52 L HA 0.178 4.517 4.340 -0.002 0.000 0.204 52 L C -0.751 176.344 176.870 0.375 0.000 1.060 52 L CA 0.661 55.669 54.840 0.281 0.000 0.827 52 L CB -0.292 41.910 42.059 0.237 0.000 1.027 52 L HN 0.562 nan 8.230 nan 0.000 0.474 53 Y N -1.342 119.123 120.300 0.274 0.000 2.482 53 Y HA 0.574 5.123 4.550 -0.002 0.000 0.334 53 Y C -1.002 175.108 175.900 0.351 0.000 1.091 53 Y CA -1.516 56.744 58.100 0.267 0.000 1.027 53 Y CB 1.761 40.374 38.460 0.254 0.000 1.306 53 Y HN -0.209 nan 8.280 nan 0.000 0.446 54 S N 6.923 122.556 115.700 -0.110 0.000 2.605 54 S HA 0.800 5.269 4.470 -0.002 0.000 0.308 54 S C -1.650 172.707 174.600 -0.404 0.000 1.113 54 S CA -0.434 57.637 58.200 -0.215 0.000 1.049 54 S CB -0.118 62.898 63.200 -0.306 0.000 1.001 54 S HN 0.516 nan 8.310 nan 0.000 0.480 55 F N 2.289 121.999 119.950 -0.399 0.000 2.569 55 F HA 0.869 5.395 4.527 -0.001 0.000 0.312 55 F C -0.661 175.067 175.800 -0.119 0.000 1.109 55 F CA -0.910 56.881 58.000 -0.349 0.000 0.919 55 F CB 1.220 39.958 39.000 -0.436 0.000 1.211 55 F HN 0.525 nan 8.300 nan 0.000 0.446 56 E N 1.039 121.279 120.200 0.067 0.000 2.356 56 E HA 0.384 4.733 4.350 -0.002 0.000 0.275 56 E C -1.358 175.314 176.600 0.120 0.000 0.904 56 E CA -1.122 55.311 56.400 0.055 0.000 0.757 56 E CB 1.833 31.526 29.700 -0.012 0.000 1.232 56 E HN 0.705 nan 8.360 nan 0.000 0.442 57 D N 0.954 121.432 120.400 0.130 0.000 2.697 57 D HA -0.147 4.492 4.640 -0.002 0.000 0.238 57 D C -1.242 175.136 176.300 0.131 0.000 1.152 57 D CA 1.188 55.261 54.000 0.121 0.000 0.666 57 D CB -0.989 39.863 40.800 0.086 0.000 1.037 57 D HN 0.468 nan 8.370 nan 0.000 0.423 58 S N -0.662 115.142 115.700 0.174 0.000 2.681 58 S HA 0.878 5.347 4.470 -0.002 0.000 0.299 58 S C 1.157 175.822 174.600 0.107 0.000 1.113 58 S CA -0.352 57.932 58.200 0.141 0.000 1.013 58 S CB 1.690 64.990 63.200 0.167 0.000 1.076 58 S HN 0.900 nan 8.310 nan 0.000 0.534 59 G N 0.392 109.228 108.800 0.060 0.000 2.581 59 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.291 59 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.291 59 G C -0.102 174.829 174.900 0.052 0.000 1.277 59 G CA 0.052 45.173 45.100 0.034 0.000 0.959 59 G HN 1.837 nan 8.290 nan 0.000 0.554 60 V N -2.535 117.410 119.914 0.052 0.000 2.459 60 V HA 0.825 4.944 4.120 -0.002 0.000 0.295 60 V C 1.153 177.300 176.094 0.089 0.000 1.029 60 V CA 0.847 63.183 62.300 0.060 0.000 0.874 60 V CB 0.765 32.612 31.823 0.039 0.000 0.985 60 V HN 3.054 nan 8.190 nan 0.000 0.438 61 G N 3.184 112.043 108.800 0.098 0.000 2.159 61 G HA2 -0.169 3.790 3.960 -0.002 0.000 0.227 61 G HA3 -0.169 3.790 3.960 -0.002 0.000 0.227 61 G C 0.206 175.192 174.900 0.143 0.000 0.986 61 G CA 0.545 45.719 45.100 0.124 0.000 0.651 61 G HN 2.136 nan 8.290 nan 0.000 0.523 62 D N -1.293 119.187 120.400 0.134 0.000 2.848 62 D HA -0.136 4.503 4.640 -0.002 0.000 0.245 62 D C 0.376 176.784 176.300 0.179 0.000 1.122 62 D CA 0.981 55.068 54.000 0.145 0.000 0.769 62 D CB -1.323 39.559 40.800 0.137 0.000 1.025 62 D HN 1.082 nan 8.370 nan 0.000 0.423 63 V N 2.019 122.061 119.914 0.214 0.000 2.439 63 V HA 0.426 4.545 4.120 -0.002 0.000 0.271 63 V C 1.084 177.446 176.094 0.446 0.000 1.040 63 V CA 0.553 63.045 62.300 0.319 0.000 1.002 63 V CB 1.389 33.405 31.823 0.322 0.000 1.000 63 V HN 0.449 nan 8.190 nan 0.000 0.477 64 T N 3.690 118.466 114.554 0.369 0.000 2.916 64 T HA 0.817 5.166 4.350 -0.002 0.000 0.298 64 T C 0.217 174.773 174.700 -0.240 0.000 1.031 64 T CA 0.094 62.231 62.100 0.062 0.000 0.993 64 T CB 1.890 70.774 68.868 0.027 0.000 1.045 64 T HN 1.145 nan 8.240 nan 0.000 0.454 65 G N 1.777 109.998 108.800 -0.965 0.000 2.336 65 G HA2 0.523 4.482 3.960 -0.002 0.000 0.286 65 G HA3 0.523 4.482 3.960 -0.002 0.000 0.286 65 G C -2.229 171.988 174.900 -1.138 0.000 1.269 65 G CA -0.619 43.934 45.100 -0.911 0.000 0.873 65 G HN 0.879 nan 8.290 nan 0.000 0.494 66 F N -1.851 117.757 119.950 -0.569 0.000 2.662 66 F HA 0.890 5.416 4.527 -0.002 0.000 0.312 66 F C -1.533 174.301 175.800 0.055 0.000 1.113 66 F CA -1.681 56.208 58.000 -0.186 0.000 0.951 66 F CB 1.818 40.895 39.000 0.129 0.000 1.344 66 F HN 0.616 nan 8.300 nan 0.000 0.462 67 L N 2.497 124.029 121.223 0.515 0.000 2.319 67 L HA 0.893 5.232 4.340 -0.002 0.000 0.281 67 L C -0.745 176.375 176.870 0.417 0.000 1.005 67 L CA -0.782 54.294 54.840 0.392 0.000 0.828 67 L CB 0.714 43.011 42.059 0.397 0.000 1.227 67 L HN 1.050 nan 8.230 nan 0.000 0.415 68 A N 5.210 128.234 122.820 0.340 0.000 2.356 68 A HA 0.754 5.074 4.320 -0.002 0.000 0.323 68 A C -1.604 176.064 177.584 0.140 0.000 1.119 68 A CA -0.613 51.560 52.037 0.227 0.000 0.790 68 A CB 1.484 20.663 19.000 0.298 0.000 1.273 68 A HN 0.664 nan 8.150 nan 0.000 0.452 69 L N 2.415 123.694 121.223 0.093 0.000 2.345 69 L HA 0.399 4.738 4.340 -0.002 0.000 0.274 69 L C -1.465 175.452 176.870 0.078 0.000 0.999 69 L CA -0.242 54.640 54.840 0.070 0.000 0.849 69 L CB 1.146 43.205 42.059 0.001 0.000 1.220 69 L HN 0.817 nan 8.230 nan 0.000 0.422 70 D N 3.332 123.799 120.400 0.112 0.000 2.467 70 D HA 0.201 4.840 4.640 -0.002 0.000 0.220 70 D C 0.739 177.065 176.300 0.044 0.000 1.103 70 D CA -0.180 53.865 54.000 0.076 0.000 0.886 70 D CB 0.769 41.623 40.800 0.089 0.000 1.025 70 D HN 0.583 nan 8.370 nan 0.000 0.514 71 N N 1.137 119.884 118.700 0.079 0.000 2.216 71 N HA -0.114 4.625 4.740 -0.002 0.000 0.183 71 N C 1.450 176.943 175.510 -0.028 0.000 1.017 71 N CA 1.058 54.173 53.050 0.108 0.000 0.861 71 N CB 0.270 38.826 38.487 0.115 0.000 0.986 71 N HN 0.309 nan 8.380 nan 0.000 0.428 72 T N 0.761 115.290 114.554 -0.041 0.000 2.684 72 T HA -0.102 4.247 4.350 -0.002 0.000 0.267 72 T C 1.049 175.679 174.700 -0.117 0.000 1.036 72 T CA 1.413 63.474 62.100 -0.066 0.000 1.148 72 T CB -0.322 68.509 68.868 -0.062 0.000 0.863 72 T HN 0.362 nan 8.240 nan 0.000 0.436 73 N N 0.460 119.074 118.700 -0.143 0.000 2.270 73 N HA 0.122 4.861 4.740 -0.002 0.000 0.198 73 N C -0.631 174.692 175.510 -0.312 0.000 1.117 73 N CA -0.163 52.781 53.050 -0.177 0.000 0.845 73 N CB 0.257 38.665 38.487 -0.133 0.000 0.980 73 N HN 0.023 nan 8.380 nan 0.000 0.486 74 K N 0.469 120.522 120.400 -0.579 0.000 3.689 74 K HA -0.177 4.142 4.320 -0.002 0.000 0.276 74 K C -1.148 174.949 176.600 -0.838 0.000 0.932 74 K CA 0.492 55.943 56.287 -1.394 0.000 0.758 74 K CB -1.406 30.544 32.500 -0.916 0.000 1.500 74 K HN 0.166 nan 8.250 nan 0.000 0.448 75 L N 0.932 121.885 121.223 -0.451 0.000 2.431 75 L HA 0.551 4.890 4.340 -0.002 0.000 0.266 75 L C -0.039 176.905 176.870 0.124 0.000 0.978 75 L CA -0.689 54.115 54.840 -0.059 0.000 0.822 75 L CB 1.895 43.935 42.059 -0.032 0.000 1.310 75 L HN 0.282 nan 8.230 nan 0.000 0.409 76 I N 4.015 124.663 120.570 0.131 0.000 2.371 76 I HA 0.391 4.560 4.170 -0.002 0.000 0.282 76 I C -0.692 175.467 176.117 0.070 0.000 1.031 76 I CA -0.604 60.769 61.300 0.121 0.000 1.180 76 I CB 1.393 39.469 38.000 0.125 0.000 1.336 76 I HN 0.146 nan 8.210 nan 0.000 0.467 77 V N 7.101 127.026 119.914 0.018 0.000 2.398 77 V HA 0.340 4.459 4.120 -0.002 0.000 0.286 77 V C -0.253 175.839 176.094 -0.004 0.000 1.026 77 V CA -0.710 61.552 62.300 -0.064 0.000 0.868 77 V CB 1.903 33.493 31.823 -0.388 0.000 0.982 77 V HN 0.412 nan 8.190 nan 0.000 0.443 78 L N 4.762 125.989 121.223 0.005 0.000 2.277 78 L HA 0.620 4.959 4.340 -0.002 0.000 0.284 78 L C 0.098 176.728 176.870 -0.401 0.000 1.028 78 L CA 0.497 55.217 54.840 -0.200 0.000 0.835 78 L CB 1.450 43.293 42.059 -0.360 0.000 1.215 78 L HN 0.664 nan 8.230 nan 0.000 0.425 79 S N 5.131 120.462 115.700 -0.615 0.000 2.433 79 S HA 0.617 5.086 4.470 -0.002 0.000 0.310 79 S C -0.666 173.543 174.600 -0.653 0.000 1.097 79 S CA -0.437 57.395 58.200 -0.614 0.000 1.103 79 S CB 0.115 62.816 63.200 -0.832 0.000 0.992 79 S HN 0.406 nan 8.310 nan 0.000 0.469 80 F N 3.408 123.232 119.950 -0.210 0.000 2.385 80 F HA 0.486 5.012 4.527 -0.002 0.000 0.336 80 F C 0.894 176.560 175.800 -0.223 0.000 1.100 80 F CA -0.833 57.078 58.000 -0.149 0.000 1.116 80 F CB 0.965 39.934 39.000 -0.053 0.000 1.166 80 F HN 0.496 nan 8.300 nan 0.000 0.511 81 R N 1.570 122.033 120.500 -0.061 0.000 2.490 81 R HA 0.460 4.799 4.340 -0.002 0.000 0.280 81 R C 0.568 176.718 176.300 -0.249 0.000 1.077 81 R CA -0.218 55.686 56.100 -0.327 0.000 1.065 81 R CB 0.570 30.693 30.300 -0.295 0.000 1.003 81 R HN 0.848 nan 8.270 nan 0.000 0.470 82 G N 1.357 109.865 108.800 -0.487 0.000 2.529 82 G HA2 0.048 4.007 3.960 -0.002 0.000 0.277 82 G HA3 0.048 4.007 3.960 -0.002 0.000 0.277 82 G C -0.787 174.220 174.900 0.178 0.000 1.383 82 G CA -0.481 44.648 45.100 0.048 0.000 1.050 82 G HN 0.748 nan 8.290 nan 0.000 0.526 83 S N -1.691 114.203 115.700 0.325 0.000 2.528 83 S HA 0.423 4.892 4.470 -0.002 0.000 0.277 83 S C 0.605 175.430 174.600 0.375 0.000 1.297 83 S CA -0.366 58.035 58.200 0.335 0.000 1.052 83 S CB 2.167 65.605 63.200 0.396 0.000 0.917 83 S HN 0.862 nan 8.310 nan 0.000 0.492 84 R N 1.928 122.605 120.500 0.295 0.000 2.871 84 R HA 0.141 4.480 4.340 -0.002 0.000 0.176 84 R C 0.611 177.018 176.300 0.179 0.000 0.830 84 R CA 0.657 56.906 56.100 0.249 0.000 1.160 84 R CB -0.129 30.333 30.300 0.270 0.000 1.614 84 R HN 0.743 nan 8.270 nan 0.000 0.596 85 S N -0.385 115.424 115.700 0.182 0.000 2.686 85 S HA 0.267 4.736 4.470 -0.002 0.000 0.270 85 S C 1.362 176.077 174.600 0.191 0.000 1.194 85 S CA -0.710 57.582 58.200 0.154 0.000 0.990 85 S CB 0.738 64.023 63.200 0.141 0.000 1.029 85 S HN 0.233 nan 8.310 nan 0.000 0.560 86 I N 0.604 121.275 120.570 0.167 0.000 2.500 86 I HA -0.077 4.092 4.170 -0.002 0.000 0.252 86 I C 2.386 178.654 176.117 0.252 0.000 1.142 86 I CA 1.019 62.447 61.300 0.214 0.000 1.451 86 I CB -0.495 37.595 38.000 0.149 0.000 1.093 86 I HN 0.660 nan 8.210 nan 0.000 0.430 87 E N 1.141 121.455 120.200 0.190 0.000 2.077 87 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 87 E C 1.778 178.495 176.600 0.195 0.000 0.989 87 E CA 1.350 57.851 56.400 0.169 0.000 0.800 87 E CB -0.312 29.468 29.700 0.132 0.000 0.746 87 E HN 0.480 nan 8.360 nan 0.000 0.452 88 N N -0.583 118.252 118.700 0.226 0.000 2.036 88 N HA -0.219 4.520 4.740 -0.002 0.000 0.195 88 N C 1.443 177.118 175.510 0.275 0.000 1.037 88 N CA 1.251 54.449 53.050 0.246 0.000 0.855 88 N CB -0.252 38.398 38.487 0.271 0.000 1.033 88 N HN 0.207 nan 8.380 nan 0.000 0.423 89 W N 1.708 123.087 121.300 0.132 0.000 2.355 89 W HA -0.037 4.622 4.660 -0.001 0.000 0.309 89 W C 1.915 178.510 176.519 0.125 0.000 1.206 89 W CA 0.788 58.210 57.345 0.128 0.000 1.284 89 W CB -0.261 29.264 29.460 0.108 0.000 1.145 89 W HN 0.007 nan 8.180 nan 0.000 0.502 90 I N 0.393 121.066 120.570 0.171 0.000 2.091 90 I HA -0.246 3.923 4.170 -0.002 0.000 0.239 90 I C 2.619 178.723 176.117 -0.020 0.000 1.061 90 I CA 2.052 63.382 61.300 0.049 0.000 1.317 90 I CB -2.035 36.030 38.000 0.108 0.000 1.031 90 I HN 0.150 nan 8.210 nan 0.000 0.401 91 G N 0.965 109.793 108.800 0.048 0.000 2.545 91 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.222 91 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.222 91 G C 1.453 176.384 174.900 0.053 0.000 1.126 91 G CA 1.402 46.541 45.100 0.064 0.000 0.754 91 G HN 0.542 nan 8.290 nan 0.000 0.583 92 N N 0.029 118.737 118.700 0.014 0.000 2.223 92 N HA -0.009 4.730 4.740 -0.002 0.000 0.185 92 N C 1.964 177.448 175.510 -0.043 0.000 1.016 92 N CA 0.499 53.539 53.050 -0.016 0.000 0.863 92 N CB -0.174 38.243 38.487 -0.117 0.000 0.983 92 N HN 0.285 nan 8.380 nan 0.000 0.429 93 L N 0.570 121.707 121.223 -0.142 0.000 2.551 93 L HA -0.003 4.336 4.340 -0.002 0.000 0.228 93 L C 0.370 177.258 176.870 0.030 0.000 1.153 93 L CA 0.308 55.137 54.840 -0.018 0.000 0.851 93 L CB -0.246 41.728 42.059 -0.142 0.000 0.959 93 L HN 0.182 nan 8.230 nan 0.000 0.451 94 N N 1.122 119.750 118.700 -0.119 0.000 2.895 94 N HA 0.025 4.764 4.740 -0.002 0.000 0.277 94 N C 0.417 175.619 175.510 -0.514 0.000 1.185 94 N CA -0.020 52.842 53.050 -0.313 0.000 1.106 94 N CB 0.323 38.649 38.487 -0.267 0.000 1.422 94 N HN 0.284 nan 8.380 nan 0.000 0.521 95 F N -0.352 119.406 119.950 -0.321 0.000 2.692 95 F HA 0.202 4.728 4.527 -0.002 0.000 0.303 95 F C 0.724 176.463 175.800 -0.102 0.000 1.114 95 F CA -1.194 56.639 58.000 -0.278 0.000 1.361 95 F CB -0.246 38.773 39.000 0.031 0.000 1.063 95 F HN 0.020 nan 8.300 nan 0.000 0.550 96 D N 1.819 121.955 120.400 -0.439 0.000 2.372 96 D HA 0.053 4.692 4.640 -0.002 0.000 0.243 96 D C -0.269 175.939 176.300 -0.153 0.000 1.121 96 D CA -0.285 53.552 54.000 -0.271 0.000 0.898 96 D CB 1.873 42.474 40.800 -0.332 0.000 1.202 96 D HN 0.282 nan 8.370 nan 0.000 0.428 97 L N 1.629 122.790 121.223 -0.104 0.000 2.295 97 L HA 0.178 4.517 4.340 -0.002 0.000 0.288 97 L C 1.083 177.881 176.870 -0.119 0.000 1.079 97 L CA -0.344 54.424 54.840 -0.120 0.000 0.830 97 L CB 0.426 42.377 42.059 -0.180 0.000 1.200 97 L HN 0.325 nan 8.230 nan 0.000 0.438 98 K N 2.158 122.494 120.400 -0.106 0.000 2.102 98 K HA 0.281 4.600 4.320 -0.002 0.000 0.244 98 K C -0.545 175.996 176.600 -0.099 0.000 1.021 98 K CA -0.670 55.558 56.287 -0.098 0.000 0.913 98 K CB 0.829 33.279 32.500 -0.084 0.000 1.062 98 K HN 0.367 nan 8.250 nan 0.000 0.485 99 E N 2.147 122.288 120.200 -0.098 0.000 2.109 99 E HA 0.206 4.555 4.350 -0.002 0.000 0.278 99 E C -0.658 175.868 176.600 -0.124 0.000 0.954 99 E CA -0.178 56.155 56.400 -0.112 0.000 0.779 99 E CB 0.685 30.328 29.700 -0.094 0.000 1.093 99 E HN 0.471 nan 8.360 nan 0.000 0.401 100 I N -0.412 120.050 120.570 -0.180 0.000 2.886 100 I HA 0.384 4.553 4.170 -0.002 0.000 0.311 100 I C 0.273 176.251 176.117 -0.232 0.000 1.287 100 I CA -0.617 60.560 61.300 -0.206 0.000 0.995 100 I CB 0.325 38.154 38.000 -0.285 0.000 1.962 100 I HN 0.140 nan 8.210 nan 0.000 0.586 101 N N 3.259 121.859 118.700 -0.167 0.000 2.104 101 N HA -0.215 4.524 4.740 -0.002 0.000 0.190 101 N C 1.429 176.852 175.510 -0.144 0.000 1.024 101 N CA 2.109 55.068 53.050 -0.153 0.000 0.853 101 N CB -0.164 38.259 38.487 -0.107 0.000 1.008 101 N HN 0.720 nan 8.380 nan 0.000 0.424 102 D N 1.719 122.054 120.400 -0.107 0.000 2.154 102 D HA -0.208 4.431 4.640 -0.002 0.000 0.190 102 D C 1.883 178.120 176.300 -0.106 0.000 1.003 102 D CA 1.144 55.097 54.000 -0.079 0.000 0.849 102 D CB -0.832 39.943 40.800 -0.041 0.000 0.942 102 D HN 0.232 nan 8.370 nan 0.000 0.446 103 I N 0.659 121.140 120.570 -0.148 0.000 2.142 103 I HA -0.108 4.061 4.170 -0.002 0.000 0.240 103 I C 1.219 177.087 176.117 -0.416 0.000 1.078 103 I CA 0.966 62.143 61.300 -0.205 0.000 1.343 103 I CB -1.260 36.592 38.000 -0.247 0.000 1.046 103 I HN 0.324 nan 8.210 nan 0.000 0.405 104 C N -1.648 117.374 119.300 -0.463 0.000 3.241 104 C HA 0.491 4.950 4.460 -0.002 0.000 0.348 104 C C 0.102 174.913 174.990 -0.298 0.000 1.180 104 C CA -1.198 57.506 59.018 -0.523 0.000 1.273 104 C CB 0.905 28.034 27.740 -1.018 0.000 1.620 104 C HN 0.178 nan 8.230 nan 0.000 0.510 105 S N 1.008 116.591 115.700 -0.196 0.000 2.498 105 S HA 0.470 4.939 4.470 -0.002 0.000 0.281 105 S C 1.327 175.869 174.600 -0.098 0.000 1.265 105 S CA 1.298 59.426 58.200 -0.119 0.000 1.071 105 S CB 0.268 63.425 63.200 -0.071 0.000 0.894 105 S HN 2.536 nan 8.310 nan 0.000 0.491 106 G N 2.234 110.978 108.800 -0.094 0.000 2.205 106 G HA2 -0.272 3.688 3.960 -0.002 0.000 0.261 106 G HA3 -0.272 3.688 3.960 -0.002 0.000 0.261 106 G C 0.361 175.212 174.900 -0.082 0.000 0.980 106 G CA -0.063 44.995 45.100 -0.071 0.000 0.632 106 G HN 0.745 nan 8.290 nan 0.000 0.533 107 C N 1.557 120.777 119.300 -0.133 0.000 2.629 107 C HA 0.640 5.099 4.460 -0.002 0.000 0.410 107 C C 0.984 175.844 174.990 -0.216 0.000 1.339 107 C CA -0.058 58.856 59.018 -0.174 0.000 1.810 107 C CB -0.241 27.293 27.740 -0.343 0.000 2.549 107 C HN 0.468 nan 8.230 nan 0.000 0.589 108 R N 1.915 122.320 120.500 -0.158 0.000 2.513 108 R HA 0.580 4.919 4.340 -0.002 0.000 0.301 108 R C -0.028 176.204 176.300 -0.112 0.000 0.968 108 R CA -0.083 55.925 56.100 -0.154 0.000 0.872 108 R CB 1.848 32.074 30.300 -0.124 0.000 1.177 108 R HN 0.890 nan 8.270 nan 0.000 0.444 109 G N 0.688 109.429 108.800 -0.099 0.000 2.420 109 G HA2 0.113 4.072 3.960 -0.002 0.000 0.331 109 G HA3 0.113 4.072 3.960 -0.002 0.000 0.331 109 G C -0.979 174.015 174.900 0.158 0.000 1.168 109 G CA -0.414 44.734 45.100 0.081 0.000 0.936 109 G HN 0.621 nan 8.290 nan 0.000 0.479 110 H N 1.872 121.090 119.070 0.246 0.000 3.187 110 H HA -0.033 4.522 4.556 -0.002 0.000 0.286 110 H C -0.185 175.156 175.328 0.021 0.000 0.944 110 H CA 0.157 56.322 56.048 0.196 0.000 1.429 110 H CB 0.578 30.434 29.762 0.157 0.000 1.483 110 H HN 0.398 nan 8.280 nan 0.000 0.555 111 D N 2.965 123.204 120.400 -0.269 0.000 2.419 111 D HA 0.114 4.753 4.640 -0.002 0.000 0.236 111 D C 1.269 177.438 176.300 -0.218 0.000 1.165 111 D CA 1.776 55.652 54.000 -0.208 0.000 0.882 111 D CB 0.566 41.199 40.800 -0.278 0.000 1.201 111 D HN 0.925 nan 8.370 nan 0.000 0.443 112 G N 2.510 111.296 108.800 -0.023 0.000 4.677 112 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.215 112 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.215 112 G C 1.225 176.295 174.900 0.284 0.000 1.506 112 G CA 0.273 45.405 45.100 0.053 0.000 1.016 112 G HN 0.430 nan 8.290 nan 0.000 0.653 113 F N 1.843 122.022 119.950 0.382 0.000 2.026 113 F HA -0.008 4.518 4.527 -0.002 0.000 0.296 113 F C 3.127 179.052 175.800 0.208 0.000 1.133 113 F CA 2.349 60.484 58.000 0.224 0.000 1.188 113 F CB -1.683 37.421 39.000 0.173 0.000 0.968 113 F HN 0.326 nan 8.300 nan 0.000 0.476 114 T N 0.308 115.116 114.554 0.424 0.000 2.653 114 T HA -0.230 4.119 4.350 -0.002 0.000 0.268 114 T C 2.210 177.044 174.700 0.224 0.000 1.035 114 T CA 2.161 64.440 62.100 0.299 0.000 1.154 114 T CB -0.666 68.311 68.868 0.182 0.000 0.862 114 T HN 0.249 nan 8.240 nan 0.000 0.441 115 S N 1.501 117.291 115.700 0.151 0.000 2.348 115 S HA -0.125 4.344 4.470 -0.002 0.000 0.221 115 S C 2.473 177.128 174.600 0.091 0.000 1.033 115 S CA 1.278 59.527 58.200 0.083 0.000 1.010 115 S CB -0.700 62.526 63.200 0.043 0.000 0.891 115 S HN 0.423 nan 8.310 nan 0.000 0.442 116 S N 0.848 116.636 115.700 0.147 0.000 2.369 116 S HA -0.188 4.281 4.470 -0.002 0.000 0.225 116 S C 1.365 176.048 174.600 0.138 0.000 1.043 116 S CA 1.519 59.806 58.200 0.145 0.000 1.074 116 S CB -0.659 62.658 63.200 0.195 0.000 0.962 116 S HN 0.730 nan 8.310 nan 0.000 0.433 117 W N 2.170 123.484 121.300 0.023 0.000 2.315 117 W HA -0.241 4.418 4.660 -0.002 0.000 0.323 117 W C 2.336 178.869 176.519 0.023 0.000 1.233 117 W CA 1.684 59.025 57.345 -0.006 0.000 1.267 117 W CB -0.511 28.948 29.460 -0.002 0.000 1.160 117 W HN 0.211 nan 8.180 nan 0.000 0.474 118 R N 0.715 121.071 120.500 -0.240 0.000 2.139 118 R HA -0.203 4.136 4.340 -0.002 0.000 0.243 118 R C 2.564 178.676 176.300 -0.314 0.000 1.145 118 R CA 2.326 58.221 56.100 -0.342 0.000 0.976 118 R CB -0.572 29.673 30.300 -0.092 0.000 0.866 118 R HN 0.251 nan 8.270 nan 0.000 0.449 119 S N -1.437 114.145 115.700 -0.195 0.000 2.607 119 S HA -0.013 4.456 4.470 -0.002 0.000 0.224 119 S C 1.406 175.899 174.600 -0.178 0.000 0.969 119 S CA 0.737 58.853 58.200 -0.140 0.000 0.927 119 S CB 0.825 63.994 63.200 -0.052 0.000 0.772 119 S HN 0.157 nan 8.310 nan 0.000 0.533 120 V N -0.578 119.149 119.914 -0.312 0.000 3.392 120 V HA 0.490 4.609 4.120 -0.002 0.000 0.294 120 V C 1.988 177.772 176.094 -0.515 0.000 1.561 120 V CA 0.468 62.589 62.300 -0.299 0.000 1.056 120 V CB 0.046 31.773 31.823 -0.159 0.000 0.882 120 V HN 0.464 nan 8.190 nan 0.000 0.440 121 A N 0.260 122.525 122.820 -0.925 0.000 1.917 121 A HA -0.224 4.095 4.320 -0.002 0.000 0.219 121 A C 1.745 179.065 177.584 -0.440 0.000 1.182 121 A CA 2.469 53.770 52.037 -1.227 0.000 0.633 121 A CB -0.446 17.738 19.000 -1.361 0.000 0.819 121 A HN 0.590 nan 8.150 nan 0.000 0.448 122 D N -0.372 119.860 120.400 -0.281 0.000 2.088 122 D HA -0.102 4.537 4.640 -0.002 0.000 0.196 122 D C 2.155 178.393 176.300 -0.102 0.000 0.983 122 D CA 2.085 56.008 54.000 -0.130 0.000 0.846 122 D CB -1.204 39.535 40.800 -0.102 0.000 0.992 122 D HN 0.402 nan 8.370 nan 0.000 0.448 123 T N 1.899 116.379 114.554 -0.123 0.000 2.567 123 T HA -0.235 4.114 4.350 -0.002 0.000 0.261 123 T C 1.963 176.594 174.700 -0.115 0.000 1.123 123 T CA 1.329 63.356 62.100 -0.121 0.000 1.166 123 T CB -0.628 68.173 68.868 -0.112 0.000 0.860 123 T HN -0.018 nan 8.240 nan 0.000 0.436 124 L N 1.058 122.226 121.223 -0.092 0.000 2.017 124 L HA -0.016 4.323 4.340 -0.002 0.000 0.208 124 L C 2.668 179.607 176.870 0.115 0.000 1.073 124 L CA 1.631 56.475 54.840 0.007 0.000 0.745 124 L CB -1.100 40.997 42.059 0.063 0.000 0.894 124 L HN 0.277 nan 8.230 nan 0.000 0.432 125 R N -0.652 119.948 120.500 0.167 0.000 2.113 125 R HA -0.255 4.084 4.340 -0.002 0.000 0.244 125 R C 2.290 178.687 176.300 0.161 0.000 1.142 125 R CA 2.070 58.319 56.100 0.248 0.000 0.953 125 R CB -0.378 30.056 30.300 0.223 0.000 0.860 125 R HN 0.474 nan 8.270 nan 0.000 0.438 126 Q N -0.092 119.749 119.800 0.068 0.000 2.167 126 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 126 Q C 1.532 177.531 176.000 -0.001 0.000 0.970 126 Q CA 1.171 56.991 55.803 0.028 0.000 0.855 126 Q CB 0.215 28.944 28.738 -0.015 0.000 0.911 126 Q HN 0.293 nan 8.270 nan 0.000 0.438 127 K N -0.154 120.229 120.400 -0.030 0.000 2.103 127 K HA -0.053 4.266 4.320 -0.002 0.000 0.204 127 K C 2.147 178.767 176.600 0.033 0.000 1.052 127 K CA 0.843 57.101 56.287 -0.048 0.000 0.945 127 K CB -0.241 32.187 32.500 -0.120 0.000 0.722 127 K HN 0.117 nan 8.250 nan 0.000 0.443 128 V N 1.822 121.785 119.914 0.082 0.000 2.261 128 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 128 V C 2.202 178.276 176.094 -0.033 0.000 1.047 128 V CA 1.733 64.084 62.300 0.084 0.000 1.015 128 V CB -0.522 31.426 31.823 0.208 0.000 0.642 128 V HN 0.338 nan 8.190 nan 0.000 0.446 129 E N 0.122 120.323 120.200 0.002 0.000 2.085 129 E HA -0.241 4.108 4.350 -0.002 0.000 0.194 129 E C 2.016 178.601 176.600 -0.025 0.000 0.994 129 E CA 1.516 57.904 56.400 -0.020 0.000 0.801 129 E CB -0.234 29.530 29.700 0.106 0.000 0.743 129 E HN 0.615 nan 8.360 nan 0.000 0.453 130 D N 0.599 120.994 120.400 -0.008 0.000 2.104 130 D HA -0.173 4.466 4.640 -0.002 0.000 0.194 130 D C 1.927 178.215 176.300 -0.020 0.000 0.994 130 D CA 1.393 55.384 54.000 -0.016 0.000 0.830 130 D CB -0.426 40.365 40.800 -0.015 0.000 0.959 130 D HN 0.168 nan 8.370 nan 0.000 0.452 131 A N 0.837 123.660 122.820 0.005 0.000 1.873 131 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 131 A C 2.609 180.202 177.584 0.016 0.000 1.193 131 A CA 1.853 53.919 52.037 0.048 0.000 0.629 131 A CB -0.992 18.055 19.000 0.079 0.000 0.826 131 A HN 0.156 nan 8.150 nan 0.000 0.447 132 V N -0.298 119.578 119.914 -0.062 0.000 2.287 132 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 132 V C 2.636 178.697 176.094 -0.055 0.000 1.053 132 V CA 2.472 64.719 62.300 -0.090 0.000 1.027 132 V CB -0.832 30.827 31.823 -0.273 0.000 0.646 132 V HN 0.575 nan 8.190 nan 0.000 0.447 133 R N -0.094 120.372 120.500 -0.057 0.000 2.094 133 R HA -0.193 4.146 4.340 -0.002 0.000 0.239 133 R C 2.491 178.721 176.300 -0.116 0.000 1.137 133 R CA 2.173 58.240 56.100 -0.055 0.000 0.943 133 R CB -0.337 29.938 30.300 -0.041 0.000 0.850 133 R HN 0.518 nan 8.270 nan 0.000 0.433 134 E N -0.911 119.177 120.200 -0.186 0.000 2.274 134 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 134 E C 0.033 176.226 176.600 -0.678 0.000 0.996 134 E CA 0.800 56.956 56.400 -0.408 0.000 0.840 134 E CB -0.010 29.398 29.700 -0.487 0.000 0.772 134 E HN 0.477 nan 8.360 nan 0.000 0.491 135 H N -1.510 117.458 119.070 -0.170 0.000 2.597 135 H HA 0.189 4.744 4.556 -0.002 0.000 0.225 135 H C -2.110 173.161 175.328 -0.095 0.000 1.422 135 H CA -1.403 54.475 56.048 -0.282 0.000 1.335 135 H CB 1.107 30.434 29.762 -0.725 0.000 1.783 135 H HN 0.226 nan 8.280 nan 0.000 0.513 136 P HA -0.141 nan 4.420 nan 0.000 0.222 136 P C 0.946 178.318 177.300 0.121 0.000 1.147 136 P CA 1.168 64.306 63.100 0.063 0.000 0.790 136 P CB 0.373 32.093 31.700 0.033 0.000 0.780 137 D N -2.582 117.922 120.400 0.174 0.000 2.339 137 D HA -0.074 4.565 4.640 -0.002 0.000 0.217 137 D C 0.389 176.873 176.300 0.307 0.000 1.050 137 D CA -0.180 53.944 54.000 0.206 0.000 0.856 137 D CB -0.558 40.359 40.800 0.195 0.000 0.922 137 D HN 0.084 nan 8.370 nan 0.000 0.518 138 Y N 1.627 121.968 120.300 0.069 0.000 2.314 138 Y HA 0.296 4.845 4.550 -0.002 0.000 0.334 138 Y C 1.066 176.987 175.900 0.036 0.000 1.266 138 Y CA -1.116 57.012 58.100 0.046 0.000 1.391 138 Y CB 0.590 39.074 38.460 0.041 0.000 1.306 138 Y HN -0.179 nan 8.280 nan 0.000 0.558 139 R N 0.954 121.515 120.500 0.102 0.000 2.312 139 R HA 0.611 4.950 4.340 -0.002 0.000 0.311 139 R C -1.843 174.493 176.300 0.060 0.000 1.004 139 R CA -0.510 55.632 56.100 0.070 0.000 0.902 139 R CB 0.686 31.013 30.300 0.046 0.000 1.073 139 R HN 0.481 nan 8.270 nan 0.000 0.457 140 V N 5.661 125.592 119.914 0.029 0.000 2.333 140 V HA 0.286 4.405 4.120 -0.002 0.000 0.274 140 V C -0.400 175.643 176.094 -0.086 0.000 1.028 140 V CA -0.619 61.669 62.300 -0.020 0.000 0.851 140 V CB 1.365 33.144 31.823 -0.073 0.000 1.000 140 V HN 0.517 nan 8.190 nan 0.000 0.456 141 V N 5.924 125.798 119.914 -0.066 0.000 2.417 141 V HA 0.511 4.630 4.120 -0.002 0.000 0.291 141 V C -0.536 175.595 176.094 0.062 0.000 1.024 141 V CA -0.533 61.685 62.300 -0.137 0.000 0.861 141 V CB 1.666 33.213 31.823 -0.460 0.000 0.985 141 V HN 0.586 nan 8.190 nan 0.000 0.436 142 F N 2.895 122.794 119.950 -0.086 0.000 2.408 142 F HA 0.721 5.247 4.527 -0.002 0.000 0.344 142 F C 0.583 176.365 175.800 -0.031 0.000 1.112 142 F CA -0.563 57.407 58.000 -0.049 0.000 1.096 142 F CB 1.724 40.734 39.000 0.017 0.000 1.129 142 F HN 0.456 nan 8.300 nan 0.000 0.486 143 T N 0.803 115.448 114.554 0.152 0.000 2.838 143 T HA 0.881 5.230 4.350 -0.002 0.000 0.292 143 T C -0.662 174.146 174.700 0.180 0.000 1.113 143 T CA -0.263 61.934 62.100 0.162 0.000 1.008 143 T CB 1.944 70.912 68.868 0.167 0.000 1.259 143 T HN 1.001 nan 8.240 nan 0.000 0.520 144 G N 0.802 109.743 108.800 0.235 0.000 2.340 144 G HA2 0.341 4.300 3.960 -0.002 0.000 0.300 144 G HA3 0.341 4.300 3.960 -0.002 0.000 0.300 144 G C -1.975 173.093 174.900 0.281 0.000 1.488 144 G CA -0.747 44.484 45.100 0.217 0.000 0.878 144 G HN 0.958 nan 8.290 nan 0.000 0.618 145 H N 0.654 119.806 119.070 0.137 0.000 2.492 145 H HA 0.697 5.252 4.556 -0.002 0.000 0.345 145 H C 0.853 176.251 175.328 0.117 0.000 1.136 145 H CA 0.701 56.825 56.048 0.126 0.000 1.202 145 H CB 1.839 31.705 29.762 0.174 0.000 1.524 145 H HN 1.290 nan 8.280 nan 0.000 0.506 146 S N 2.244 117.691 115.700 -0.421 0.000 4.116 146 S HA -0.340 4.129 4.470 -0.002 0.000 0.623 146 S C 1.542 176.056 174.600 -0.143 0.000 1.933 146 S CA 1.428 59.498 58.200 -0.216 0.000 4.224 146 S CB -1.307 61.764 63.200 -0.215 0.000 0.208 146 S HN 0.695 nan 8.310 nan 0.000 0.527 147 L N 2.775 123.940 121.223 -0.096 0.000 2.043 147 L HA 0.111 4.450 4.340 -0.002 0.000 0.212 147 L C 2.454 179.172 176.870 -0.252 0.000 1.075 147 L CA 3.275 57.985 54.840 -0.217 0.000 0.752 147 L CB -1.447 40.605 42.059 -0.012 0.000 0.891 147 L HN 0.760 nan 8.230 nan 0.000 0.432 148 G N -1.122 107.622 108.800 -0.094 0.000 2.442 148 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.219 148 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.219 148 G C 1.500 176.368 174.900 -0.053 0.000 1.141 148 G CA 0.611 45.695 45.100 -0.027 0.000 0.763 148 G HN 0.638 nan 8.290 nan 0.000 0.554 149 G N 0.935 109.691 108.800 -0.074 0.000 2.408 149 G HA2 0.094 4.053 3.960 -0.002 0.000 0.217 149 G HA3 0.094 4.053 3.960 -0.002 0.000 0.217 149 G C 2.019 176.814 174.900 -0.176 0.000 1.150 149 G CA 1.416 46.471 45.100 -0.076 0.000 0.776 149 G HN 0.613 nan 8.290 nan 0.000 0.542 150 A N 0.673 123.296 122.820 -0.328 0.000 1.877 150 A HA 0.087 4.406 4.320 -0.002 0.000 0.216 150 A C 2.418 179.762 177.584 -0.401 0.000 1.186 150 A CA 1.193 52.950 52.037 -0.467 0.000 0.620 150 A CB -0.453 17.883 19.000 -1.108 0.000 0.822 150 A HN 0.333 nan 8.150 nan 0.000 0.443 151 L N -0.943 119.991 121.223 -0.482 0.000 2.046 151 L HA -0.204 4.135 4.340 -0.002 0.000 0.208 151 L C 3.142 179.630 176.870 -0.637 0.000 1.077 151 L CA 1.206 55.683 54.840 -0.605 0.000 0.747 151 L CB -0.664 40.826 42.059 -0.948 0.000 0.896 151 L HN 0.484 nan 8.230 nan 0.000 0.432 152 A N -0.367 122.250 122.820 -0.339 0.000 1.902 152 A HA -0.201 4.118 4.320 -0.002 0.000 0.217 152 A C 2.318 179.881 177.584 -0.036 0.000 1.181 152 A CA 2.284 54.331 52.037 0.017 0.000 0.623 152 A CB -0.894 18.234 19.000 0.213 0.000 0.818 152 A HN 0.389 nan 8.150 nan 0.000 0.443 153 T N -0.133 114.362 114.554 -0.097 0.000 2.635 153 T HA -0.195 4.154 4.350 -0.002 0.000 0.267 153 T C 2.015 176.665 174.700 -0.083 0.000 1.040 153 T CA 2.381 64.425 62.100 -0.094 0.000 1.156 153 T CB -0.887 67.909 68.868 -0.119 0.000 0.863 153 T HN 0.730 nan 8.240 nan 0.000 0.430 154 V N 1.037 120.890 119.914 -0.103 0.000 2.453 154 V HA 0.084 4.203 4.120 -0.002 0.000 0.247 154 V C 2.609 178.470 176.094 -0.387 0.000 1.048 154 V CA 1.539 63.819 62.300 -0.033 0.000 1.049 154 V CB -1.370 30.519 31.823 0.109 0.000 0.672 154 V HN 0.446 nan 8.190 nan 0.000 0.457 155 A N 1.188 123.518 122.820 -0.816 0.000 1.908 155 A HA -0.006 4.313 4.320 -0.002 0.000 0.218 155 A C 2.403 179.838 177.584 -0.248 0.000 1.181 155 A CA 2.271 53.496 52.037 -1.353 0.000 0.627 155 A CB -1.646 16.493 19.000 -1.434 0.000 0.818 155 A HN 0.777 nan 8.150 nan 0.000 0.445 156 G N -0.542 108.307 108.800 0.081 0.000 2.484 156 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.215 156 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.215 156 G C 1.844 176.776 174.900 0.054 0.000 1.219 156 G CA 1.822 46.993 45.100 0.118 0.000 0.791 156 G HN 0.896 nan 8.290 nan 0.000 0.550 157 A N 0.976 123.845 122.820 0.080 0.000 1.884 157 A HA -0.238 4.081 4.320 -0.002 0.000 0.219 157 A C 2.120 179.847 177.584 0.237 0.000 1.197 157 A CA 2.571 54.743 52.037 0.225 0.000 0.637 157 A CB -0.863 18.392 19.000 0.426 0.000 0.827 157 A HN 0.378 nan 8.150 nan 0.000 0.450 158 D N -1.408 119.105 120.400 0.188 0.000 2.182 158 D HA -0.080 4.559 4.640 -0.002 0.000 0.201 158 D C 1.299 177.744 176.300 0.242 0.000 0.986 158 D CA 1.018 55.164 54.000 0.243 0.000 0.847 158 D CB -0.036 41.015 40.800 0.418 0.000 0.942 158 D HN 0.275 nan 8.370 nan 0.000 0.467 159 L N -0.143 121.209 121.223 0.215 0.000 2.766 159 L HA 0.256 4.595 4.340 -0.002 0.000 0.242 159 L C 0.477 177.362 176.870 0.025 0.000 1.136 159 L CA 0.024 54.990 54.840 0.210 0.000 0.933 159 L CB 0.195 42.495 42.059 0.401 0.000 1.241 159 L HN -0.182 nan 8.230 nan 0.000 0.522 160 R N 0.098 120.601 120.500 0.004 0.000 2.537 160 R HA 0.405 4.744 4.340 -0.002 0.000 0.280 160 R C 0.911 177.151 176.300 -0.101 0.000 1.058 160 R CA 0.878 56.923 56.100 -0.091 0.000 1.057 160 R CB 0.107 30.373 30.300 -0.057 0.000 0.973 160 R HN 0.277 nan 8.270 nan 0.000 0.438 161 G N 2.301 110.985 108.800 -0.193 0.000 2.183 161 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.168 161 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.168 161 G C -0.021 174.773 174.900 -0.175 0.000 1.008 161 G CA -0.539 44.481 45.100 -0.133 0.000 0.677 161 G HN 0.565 nan 8.290 nan 0.000 0.498 162 N N 0.848 119.338 118.700 -0.350 0.000 2.321 162 N HA 0.449 5.188 4.740 -0.002 0.000 0.242 162 N C 1.352 176.705 175.510 -0.261 0.000 1.141 162 N CA 0.892 53.770 53.050 -0.286 0.000 0.864 162 N CB 0.469 38.801 38.487 -0.259 0.000 1.100 162 N HN 1.447 nan 8.380 nan 0.000 0.510 163 G N 1.111 109.782 108.800 -0.214 0.000 2.204 163 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.244 163 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.244 163 G C -0.626 174.302 174.900 0.046 0.000 1.062 163 G CA 0.322 45.389 45.100 -0.056 0.000 0.798 163 G HN 0.515 nan 8.290 nan 0.000 0.496 164 Y N -2.154 118.150 120.300 0.008 0.000 2.348 164 Y HA 0.594 5.143 4.550 -0.001 0.000 0.321 164 Y C -0.618 175.264 175.900 -0.031 0.000 1.163 164 Y CA -2.076 56.024 58.100 0.000 0.000 1.070 164 Y CB 0.714 39.182 38.460 0.013 0.000 1.250 164 Y HN -0.004 nan 8.280 nan 0.000 0.425 165 D N 4.073 124.544 120.400 0.119 0.000 2.443 165 D HA 0.303 4.942 4.640 -0.002 0.000 0.239 165 D C -0.385 175.932 176.300 0.028 0.000 1.136 165 D CA 0.644 54.663 54.000 0.031 0.000 0.879 165 D CB 1.234 42.043 40.800 0.015 0.000 1.195 165 D HN 0.646 nan 8.370 nan 0.000 0.443 166 I N 2.291 122.809 120.570 -0.087 0.000 2.411 166 I HA 0.147 4.316 4.170 -0.002 0.000 0.284 166 I C -0.272 175.715 176.117 -0.217 0.000 1.012 166 I CA -0.807 60.355 61.300 -0.231 0.000 1.119 166 I CB 1.411 39.152 38.000 -0.431 0.000 1.261 166 I HN 0.050 nan 8.210 nan 0.000 0.448 167 D N 5.146 125.448 120.400 -0.165 0.000 2.225 167 D HA 0.493 5.132 4.640 -0.002 0.000 0.249 167 D C -0.680 175.539 176.300 -0.134 0.000 1.052 167 D CA 0.016 53.941 54.000 -0.125 0.000 0.909 167 D CB 2.300 43.119 40.800 0.031 0.000 1.186 167 D HN 0.030 nan 8.370 nan 0.000 0.431 168 V N 2.973 122.777 119.914 -0.183 0.000 2.482 168 V HA 0.343 4.462 4.120 -0.002 0.000 0.295 168 V C -1.055 174.953 176.094 -0.144 0.000 1.026 168 V CA -0.729 61.523 62.300 -0.079 0.000 0.856 168 V CB 0.841 32.622 31.823 -0.071 0.000 1.001 168 V HN 0.354 nan 8.190 nan 0.000 0.424 169 F N 3.388 123.287 119.950 -0.085 0.000 2.388 169 F HA 0.620 5.146 4.527 -0.002 0.000 0.358 169 F C 0.640 176.252 175.800 -0.313 0.000 1.122 169 F CA -0.464 57.441 58.000 -0.159 0.000 1.056 169 F CB 1.946 40.865 39.000 -0.136 0.000 1.155 169 F HN 0.453 nan 8.300 nan 0.000 0.461 170 S N 3.338 118.858 115.700 -0.299 0.000 2.482 170 S HA 0.702 5.171 4.470 -0.002 0.000 0.303 170 S C -1.422 172.845 174.600 -0.554 0.000 1.091 170 S CA -0.611 57.410 58.200 -0.298 0.000 1.057 170 S CB 0.749 63.861 63.200 -0.147 0.000 1.031 170 S HN 0.415 nan 8.310 nan 0.000 0.485 171 Y N 1.209 121.444 120.300 -0.108 0.000 2.328 171 Y HA 0.585 5.134 4.550 -0.002 0.000 0.336 171 Y C 1.232 176.842 175.900 -0.485 0.000 0.960 171 Y CA -0.187 57.691 58.100 -0.371 0.000 1.134 171 Y CB 1.638 39.856 38.460 -0.403 0.000 1.166 171 Y HN 1.196 nan 8.280 nan 0.000 0.464 172 G N 2.069 110.633 108.800 -0.394 0.000 2.366 172 G HA2 -0.091 3.868 3.960 -0.002 0.000 0.299 172 G HA3 -0.091 3.868 3.960 -0.002 0.000 0.299 172 G C -0.015 174.923 174.900 0.063 0.000 1.020 172 G CA 0.215 45.311 45.100 -0.007 0.000 1.026 172 G HN 0.953 nan 8.290 nan 0.000 0.512 173 A N 0.774 123.603 122.820 0.014 0.000 2.306 173 A HA 0.894 5.213 4.320 -0.002 0.000 0.314 173 A C -0.934 176.701 177.584 0.086 0.000 1.164 173 A CA -1.249 50.785 52.037 -0.006 0.000 0.822 173 A CB 1.413 20.373 19.000 -0.067 0.000 1.130 173 A HN 0.303 nan 8.150 nan 0.000 0.496 174 P HA 0.148 nan 4.420 nan 0.000 0.274 174 P C -0.567 176.770 177.300 0.061 0.000 1.260 174 P CA -0.341 62.790 63.100 0.052 0.000 0.793 174 P CB 0.554 32.260 31.700 0.011 0.000 1.048 175 R N -0.370 120.050 120.500 -0.133 0.000 2.543 175 R HA 0.183 4.522 4.340 -0.002 0.000 0.277 175 R C 0.852 177.223 176.300 0.119 0.000 1.074 175 R CA -0.262 55.693 56.100 -0.242 0.000 1.076 175 R CB 0.345 30.450 30.300 -0.326 0.000 0.993 175 R HN 0.280 nan 8.270 nan 0.000 0.459 176 V N 1.413 121.480 119.914 0.256 0.000 3.528 176 V HA 0.366 4.485 4.120 -0.002 0.000 0.294 176 V C 0.203 176.677 176.094 0.632 0.000 1.404 176 V CA 1.087 63.663 62.300 0.459 0.000 1.065 176 V CB 0.505 32.493 31.823 0.276 0.000 0.904 176 V HN 0.960 nan 8.190 nan 0.000 0.435 177 G N 0.408 109.539 108.800 0.551 0.000 2.342 177 G HA2 0.179 4.138 3.960 -0.002 0.000 0.297 177 G HA3 0.179 4.138 3.960 -0.002 0.000 0.297 177 G C -0.831 174.116 174.900 0.079 0.000 1.313 177 G CA -0.393 44.904 45.100 0.329 0.000 0.830 177 G HN 0.530 nan 8.290 nan 0.000 0.506 178 N N -0.996 117.687 118.700 -0.029 0.000 2.263 178 N HA 0.086 4.825 4.740 -0.002 0.000 0.239 178 N C 1.293 176.851 175.510 0.080 0.000 1.317 178 N CA -0.161 52.868 53.050 -0.035 0.000 0.909 178 N CB 1.232 39.688 38.487 -0.052 0.000 1.171 178 N HN 0.615 nan 8.380 nan 0.000 0.492 179 R N -0.196 120.337 120.500 0.054 0.000 2.127 179 R HA -0.172 4.167 4.340 -0.002 0.000 0.238 179 R C 2.103 178.465 176.300 0.103 0.000 1.134 179 R CA 1.603 57.746 56.100 0.072 0.000 0.975 179 R CB -0.573 29.756 30.300 0.047 0.000 0.865 179 R HN 0.753 nan 8.270 nan 0.000 0.447 180 A N 0.390 123.271 122.820 0.102 0.000 1.858 180 A HA -0.191 4.128 4.320 -0.002 0.000 0.216 180 A C 1.998 179.735 177.584 0.255 0.000 1.190 180 A CA 1.293 53.406 52.037 0.127 0.000 0.617 180 A CB -0.839 18.200 19.000 0.065 0.000 0.827 180 A HN 0.464 nan 8.150 nan 0.000 0.443 181 F N 0.905 120.894 119.950 0.064 0.000 2.171 181 F HA -0.065 4.461 4.527 -0.001 0.000 0.300 181 F C 2.639 178.536 175.800 0.162 0.000 1.090 181 F CA 0.454 58.529 58.000 0.125 0.000 1.293 181 F CB -0.973 38.081 39.000 0.090 0.000 1.013 181 F HN 0.281 nan 8.300 nan 0.000 0.486 182 A N -0.042 122.883 122.820 0.174 0.000 1.873 182 A HA -0.265 4.054 4.320 -0.002 0.000 0.218 182 A C 2.202 179.813 177.584 0.046 0.000 1.193 182 A CA 2.050 54.118 52.037 0.052 0.000 0.629 182 A CB -1.060 17.983 19.000 0.070 0.000 0.826 182 A HN 0.447 nan 8.150 nan 0.000 0.447 183 E N -1.482 118.776 120.200 0.098 0.000 2.058 183 E HA -0.183 4.166 4.350 -0.002 0.000 0.194 183 E C 1.748 178.403 176.600 0.092 0.000 0.997 183 E CA 1.428 57.877 56.400 0.081 0.000 0.801 183 E CB -0.292 29.467 29.700 0.099 0.000 0.746 183 E HN 0.673 nan 8.360 nan 0.000 0.450 184 F N 0.817 120.798 119.950 0.052 0.000 2.126 184 F HA -0.207 4.319 4.527 -0.001 0.000 0.299 184 F C 1.779 177.578 175.800 -0.002 0.000 1.096 184 F CA 1.270 59.309 58.000 0.066 0.000 1.255 184 F CB 0.047 39.166 39.000 0.200 0.000 0.997 184 F HN -0.036 nan 8.300 nan 0.000 0.479 185 L N -0.635 120.493 121.223 -0.159 0.000 2.291 185 L HA -0.158 4.181 4.340 -0.002 0.000 0.214 185 L C 2.126 178.826 176.870 -0.282 0.000 1.120 185 L CA 1.291 55.942 54.840 -0.315 0.000 0.799 185 L CB -0.806 41.043 42.059 -0.350 0.000 0.925 185 L HN 0.138 nan 8.230 nan 0.000 0.446 186 T N -1.463 112.971 114.554 -0.201 0.000 2.985 186 T HA -0.056 4.293 4.350 -0.002 0.000 0.266 186 T C 1.761 176.352 174.700 -0.182 0.000 1.076 186 T CA 0.890 62.893 62.100 -0.161 0.000 1.135 186 T CB 0.314 69.126 68.868 -0.093 0.000 0.890 186 T HN 0.075 nan 8.240 nan 0.000 0.480 187 V N -0.041 119.738 119.914 -0.224 0.000 3.455 187 V HA 0.196 4.315 4.120 -0.002 0.000 0.250 187 V C 0.974 176.895 176.094 -0.289 0.000 1.230 187 V CA -0.122 62.055 62.300 -0.205 0.000 1.105 187 V CB 0.253 31.993 31.823 -0.138 0.000 0.850 187 V HN 0.388 nan 8.190 nan 0.000 0.461 188 Q N 0.877 120.373 119.800 -0.506 0.000 2.352 188 Q HA -0.065 4.274 4.340 -0.002 0.000 0.326 188 Q C -0.305 175.520 176.000 -0.292 0.000 1.135 188 Q CA 0.945 56.419 55.803 -0.548 0.000 1.000 188 Q CB 0.440 28.684 28.738 -0.823 0.000 1.237 188 Q HN 0.363 nan 8.270 nan 0.000 0.409 189 T N 1.599 116.033 114.554 -0.200 0.000 2.856 189 T HA 0.626 4.975 4.350 -0.002 0.000 0.283 189 T C 0.127 174.762 174.700 -0.108 0.000 1.008 189 T CA 0.377 62.399 62.100 -0.130 0.000 0.997 189 T CB 1.501 70.316 68.868 -0.088 0.000 0.992 189 T HN 0.850 nan 8.240 nan 0.000 0.454 190 G N 1.099 109.840 108.800 -0.098 0.000 2.198 190 G HA2 0.334 4.293 3.960 -0.002 0.000 0.156 190 G HA3 0.334 4.293 3.960 -0.002 0.000 0.156 190 G C 0.260 175.101 174.900 -0.098 0.000 1.012 190 G CA -0.063 44.983 45.100 -0.089 0.000 0.692 190 G HN 1.320 nan 8.290 nan 0.000 0.492 191 G N -1.958 106.773 108.800 -0.115 0.000 2.321 191 G HA2 0.596 4.555 3.960 -0.002 0.000 0.298 191 G HA3 0.596 4.555 3.960 -0.002 0.000 0.298 191 G C -0.945 173.845 174.900 -0.185 0.000 1.385 191 G CA 0.478 45.501 45.100 -0.128 0.000 0.856 191 G HN 0.855 nan 8.290 nan 0.000 0.584 192 T N 0.515 114.928 114.554 -0.235 0.000 2.932 192 T HA 0.678 5.027 4.350 -0.002 0.000 0.289 192 T C -0.625 173.762 174.700 -0.522 0.000 1.039 192 T CA -0.560 61.292 62.100 -0.413 0.000 1.024 192 T CB 1.503 70.044 68.868 -0.546 0.000 1.090 192 T HN 0.602 nan 8.240 nan 0.000 0.496 193 L N 3.462 124.347 121.223 -0.562 0.000 2.316 193 L HA 0.478 4.817 4.340 -0.002 0.000 0.280 193 L C -1.588 174.974 176.870 -0.513 0.000 1.006 193 L CA -0.743 53.826 54.840 -0.451 0.000 0.836 193 L CB 0.422 42.306 42.059 -0.292 0.000 1.221 193 L HN 0.745 nan 8.230 nan 0.000 0.418 194 Y N 4.600 124.701 120.300 -0.332 0.000 2.434 194 Y HA 0.363 4.912 4.550 -0.002 0.000 0.341 194 Y C 0.512 176.289 175.900 -0.205 0.000 0.965 194 Y CA -0.425 57.541 58.100 -0.223 0.000 1.205 194 Y CB 0.724 38.904 38.460 -0.466 0.000 1.121 194 Y HN 0.451 nan 8.280 nan 0.000 0.507 195 R N 4.147 124.682 120.500 0.057 0.000 2.391 195 R HA 0.417 4.756 4.340 -0.002 0.000 0.310 195 R C -1.276 175.027 176.300 0.006 0.000 1.174 195 R CA -0.560 55.513 56.100 -0.045 0.000 1.118 195 R CB -0.010 30.239 30.300 -0.086 0.000 1.134 195 R HN 0.607 nan 8.270 nan 0.000 0.524 196 I N 2.795 123.299 120.570 -0.111 0.000 2.353 196 I HA 0.190 4.359 4.170 -0.002 0.000 0.293 196 I C 0.608 176.858 176.117 0.222 0.000 0.992 196 I CA 0.036 61.348 61.300 0.019 0.000 1.268 196 I CB 1.858 39.777 38.000 -0.136 0.000 1.387 196 I HN 0.473 nan 8.210 nan 0.000 0.478 197 T N 1.577 116.364 114.554 0.389 0.000 2.907 197 T HA 0.568 4.917 4.350 -0.002 0.000 0.292 197 T C -0.889 174.137 174.700 0.543 0.000 1.043 197 T CA -0.775 61.644 62.100 0.532 0.000 1.003 197 T CB 1.553 70.663 68.868 0.403 0.000 1.084 197 T HN 0.554 nan 8.240 nan 0.000 0.483 198 H N 1.643 120.894 119.070 0.301 0.000 2.505 198 H HA 0.497 5.052 4.556 -0.002 0.000 0.338 198 H C 1.310 176.679 175.328 0.068 0.000 1.057 198 H CA 0.514 56.489 56.048 -0.123 0.000 1.202 198 H CB 0.905 30.217 29.762 -0.749 0.000 1.466 198 H HN 1.195 nan 8.280 nan 0.000 0.499 199 T N 2.310 116.779 114.554 -0.142 0.000 9.697 199 T HA -0.409 3.940 4.350 -0.002 0.000 0.301 199 T C 0.726 175.611 174.700 0.308 0.000 1.577 199 T CA 1.929 64.064 62.100 0.058 0.000 1.753 199 T CB -1.368 67.333 68.868 -0.279 0.000 2.069 199 T HN 0.825 nan 8.240 nan 0.000 0.499 200 N N 1.858 120.587 118.700 0.048 0.000 2.660 200 N HA 0.329 5.068 4.740 -0.002 0.000 0.316 200 N C -1.084 174.460 175.510 0.057 0.000 1.774 200 N CA -0.213 52.889 53.050 0.085 0.000 0.946 200 N CB 0.380 38.905 38.487 0.063 0.000 1.322 200 N HN 0.753 nan 8.380 nan 0.000 0.492 201 D N 0.816 121.271 120.400 0.092 0.000 2.487 201 D HA -0.061 4.578 4.640 -0.002 0.000 0.243 201 D C 1.109 177.495 176.300 0.142 0.000 1.154 201 D CA -0.124 53.985 54.000 0.182 0.000 0.876 201 D CB 0.930 41.958 40.800 0.380 0.000 1.161 201 D HN 0.399 nan 8.370 nan 0.000 0.478 202 I N 3.893 124.514 120.570 0.085 0.000 2.493 202 I HA -0.225 3.944 4.170 -0.002 0.000 0.254 202 I C 1.699 177.823 176.117 0.012 0.000 1.160 202 I CA 0.650 61.969 61.300 0.031 0.000 1.445 202 I CB 0.339 38.340 38.000 0.002 0.000 1.086 202 I HN 0.324 nan 8.210 nan 0.000 0.433 203 V N 2.645 122.552 119.914 -0.012 0.000 2.407 203 V HA -0.115 4.004 4.120 -0.002 0.000 0.248 203 V C -0.568 175.566 176.094 0.068 0.000 1.055 203 V CA 1.838 64.117 62.300 -0.034 0.000 1.049 203 V CB -2.333 29.371 31.823 -0.198 0.000 0.662 203 V HN 0.440 nan 8.190 nan 0.000 0.455 204 P HA -0.071 nan 4.420 nan 0.000 0.237 204 P C 1.024 178.464 177.300 0.233 0.000 1.178 204 P CA 0.917 64.164 63.100 0.246 0.000 0.766 204 P CB -0.108 31.726 31.700 0.224 0.000 0.876 205 R N -1.150 119.405 120.500 0.091 0.000 2.334 205 R HA 0.248 4.587 4.340 -0.002 0.000 0.216 205 R C 0.080 176.334 176.300 -0.077 0.000 0.905 205 R CA -0.049 56.063 56.100 0.020 0.000 1.064 205 R CB 0.050 30.350 30.300 -0.001 0.000 1.046 205 R HN 0.190 nan 8.270 nan 0.000 0.508 206 L N 0.752 121.910 121.223 -0.108 0.000 2.333 206 L HA 0.547 4.886 4.340 -0.002 0.000 0.263 206 L C -2.415 174.284 176.870 -0.284 0.000 1.014 206 L CA -2.960 51.749 54.840 -0.218 0.000 0.820 206 L CB 1.794 43.739 42.059 -0.190 0.000 1.352 206 L HN -0.236 nan 8.230 nan 0.000 0.421 207 P HA 0.223 nan 4.420 nan 0.000 0.273 207 P C -2.510 174.520 177.300 -0.449 0.000 1.250 207 P CA -0.982 61.801 63.100 -0.528 0.000 0.793 207 P CB -0.254 31.037 31.700 -0.682 0.000 1.011 208 P HA 0.080 nan 4.420 nan 0.000 0.270 208 P C 0.732 177.887 177.300 -0.242 0.000 1.227 208 P CA 0.258 63.070 63.100 -0.479 0.000 0.788 208 P CB 0.451 31.692 31.700 -0.765 0.000 0.926 209 R N 0.781 121.216 120.500 -0.110 0.000 2.193 209 R HA -0.085 4.254 4.340 -0.002 0.000 0.213 209 R C 1.648 177.992 176.300 0.074 0.000 1.055 209 R CA 1.114 57.225 56.100 0.018 0.000 0.995 209 R CB -0.253 30.053 30.300 0.011 0.000 0.893 209 R HN 0.523 nan 8.270 nan 0.000 0.459 210 E N 0.393 120.618 120.200 0.042 0.000 2.204 210 E HA -0.134 4.215 4.350 -0.002 0.000 0.195 210 E C 1.071 177.901 176.600 0.382 0.000 0.990 210 E CA 1.042 57.536 56.400 0.156 0.000 0.821 210 E CB -0.163 29.622 29.700 0.142 0.000 0.750 210 E HN 0.396 nan 8.360 nan 0.000 0.477 211 F N -0.403 119.633 119.950 0.142 0.000 2.811 211 F HA 0.169 4.695 4.527 -0.002 0.000 0.301 211 F C 1.190 177.097 175.800 0.179 0.000 1.151 211 F CA -0.005 58.122 58.000 0.210 0.000 1.412 211 F CB 0.249 39.449 39.000 0.334 0.000 1.113 211 F HN 0.163 nan 8.300 nan 0.000 0.579 212 G N 0.357 109.326 108.800 0.283 0.000 2.164 212 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.212 212 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.212 212 G C -0.587 174.289 174.900 -0.041 0.000 1.031 212 G CA -0.620 44.531 45.100 0.084 0.000 0.730 212 G HN 0.364 nan 8.290 nan 0.000 0.501 213 Y N -0.039 120.307 120.300 0.077 0.000 2.487 213 Y HA 0.759 5.308 4.550 -0.001 0.000 0.337 213 Y C 0.711 176.604 175.900 -0.012 0.000 1.076 213 Y CA -0.373 57.752 58.100 0.042 0.000 1.115 213 Y CB 2.422 40.892 38.460 0.016 0.000 1.235 213 Y HN 0.180 nan 8.280 nan 0.000 0.468 214 S N 0.295 116.073 115.700 0.131 0.000 2.595 214 S HA 0.419 4.888 4.470 -0.002 0.000 0.281 214 S C -1.820 172.783 174.600 0.005 0.000 1.117 214 S CA -0.719 57.514 58.200 0.056 0.000 0.873 214 S CB 0.975 64.215 63.200 0.067 0.000 1.108 214 S HN 0.513 nan 8.310 nan 0.000 0.477 215 H N 1.350 120.451 119.070 0.051 0.000 2.457 215 H HA 0.483 5.038 4.556 -0.002 0.000 0.335 215 H C 0.306 175.622 175.328 -0.019 0.000 1.115 215 H CA -0.415 55.642 56.048 0.014 0.000 1.219 215 H CB 1.584 31.348 29.762 0.003 0.000 1.471 215 H HN 0.701 nan 8.280 nan 0.000 0.491 216 S N 2.009 117.786 115.700 0.127 0.000 2.608 216 S HA 0.265 4.734 4.470 -0.002 0.000 0.261 216 S C 0.518 175.098 174.600 -0.034 0.000 1.314 216 S CA -0.675 57.524 58.200 -0.002 0.000 0.992 216 S CB 1.313 64.466 63.200 -0.079 0.000 0.935 216 S HN 0.500 nan 8.310 nan 0.000 0.564 217 S N 1.286 116.946 115.700 -0.067 0.000 2.568 217 S HA 0.765 5.234 4.470 -0.002 0.000 0.302 217 S C -2.503 172.028 174.600 -0.116 0.000 1.082 217 S CA -1.685 56.462 58.200 -0.088 0.000 1.009 217 S CB 1.108 64.267 63.200 -0.069 0.000 1.069 217 S HN 0.771 nan 8.310 nan 0.000 0.500 218 P HA 0.416 nan 4.420 nan 0.000 0.341 218 P C -1.376 175.816 177.300 -0.179 0.000 1.297 218 P CA -0.362 62.634 63.100 -0.174 0.000 0.761 218 P CB 0.426 31.971 31.700 -0.258 0.000 1.574 219 E N -0.880 119.191 120.200 -0.214 0.000 2.274 219 E HA 0.286 4.635 4.350 -0.002 0.000 0.269 219 E C -1.645 174.902 176.600 -0.088 0.000 0.891 219 E CA -0.657 55.678 56.400 -0.109 0.000 0.784 219 E CB 0.861 30.509 29.700 -0.088 0.000 1.225 219 E HN 0.235 nan 8.360 nan 0.000 0.412 220 Y N 3.410 123.802 120.300 0.153 0.000 2.477 220 Y HA 0.233 4.782 4.550 -0.002 0.000 0.349 220 Y C -0.539 175.537 175.900 0.295 0.000 0.977 220 Y CA -0.570 57.684 58.100 0.257 0.000 1.214 220 Y CB 0.480 39.129 38.460 0.314 0.000 1.124 220 Y HN 0.520 nan 8.280 nan 0.000 0.521 221 W N 6.835 128.261 121.300 0.210 0.000 2.332 221 W HA 0.515 5.174 4.660 -0.002 0.000 0.306 221 W C -0.980 175.652 176.519 0.189 0.000 1.149 221 W CA -1.608 55.837 57.345 0.168 0.000 1.271 221 W CB 0.337 29.857 29.460 0.099 0.000 1.243 221 W HN 0.376 nan 8.180 nan 0.000 0.459 222 I N 8.596 129.053 120.570 -0.187 0.000 2.347 222 I HA 0.036 4.205 4.170 -0.002 0.000 0.294 222 I C 1.379 177.106 176.117 -0.649 0.000 1.090 222 I CA 0.016 61.132 61.300 -0.306 0.000 1.314 222 I CB 0.720 38.546 38.000 -0.290 0.000 1.423 222 I HN 0.535 nan 8.210 nan 0.000 0.503 223 K N 3.498 123.464 120.400 -0.722 0.000 2.393 223 K HA 0.117 4.436 4.320 -0.002 0.000 0.193 223 K C 0.642 177.051 176.600 -0.319 0.000 1.026 223 K CA -0.206 55.577 56.287 -0.841 0.000 1.064 223 K CB 0.136 32.127 32.500 -0.849 0.000 0.833 223 K HN 0.569 nan 8.250 nan 0.000 0.521 224 S N 0.510 116.105 115.700 -0.175 0.000 2.600 224 S HA 0.376 4.846 4.470 -0.002 0.000 0.265 224 S C 0.788 175.407 174.600 0.032 0.000 1.325 224 S CA -0.653 57.507 58.200 -0.066 0.000 1.002 224 S CB 1.125 64.299 63.200 -0.044 0.000 0.921 224 S HN 0.325 nan 8.310 nan 0.000 0.554 225 G N 0.122 108.926 108.800 0.006 0.000 2.621 225 G HA2 0.455 4.414 3.960 -0.002 0.000 0.271 225 G HA3 0.455 4.414 3.960 -0.002 0.000 0.271 225 G C -0.437 174.434 174.900 -0.050 0.000 1.236 225 G CA -0.761 44.345 45.100 0.011 0.000 0.958 225 G HN 0.753 nan 8.290 nan 0.000 0.512 226 T N 0.946 115.424 114.554 -0.128 0.000 2.814 226 T HA 0.341 4.690 4.350 -0.002 0.000 0.297 226 T C 1.204 175.315 174.700 -0.982 0.000 0.956 226 T CA 0.228 62.054 62.100 -0.456 0.000 1.123 226 T CB 0.406 69.169 68.868 -0.175 0.000 0.902 226 T HN 0.582 nan 8.240 nan 0.000 0.528 227 L N 1.135 120.973 121.223 -2.308 0.000 3.803 227 L HA -0.151 4.188 4.340 -0.002 0.000 0.407 227 L C 0.745 177.087 176.870 -0.880 0.000 0.735 227 L CA 0.337 54.047 54.840 -1.883 0.000 2.621 227 L CB -1.567 39.959 42.059 -0.888 0.000 1.075 227 L HN 0.572 nan 8.230 nan 0.000 0.644 228 V N 1.210 120.821 119.914 -0.504 0.000 2.607 228 V HA 0.570 4.689 4.120 -0.002 0.000 0.289 228 V C -1.935 174.270 176.094 0.185 0.000 1.053 228 V CA -1.117 61.121 62.300 -0.104 0.000 0.996 228 V CB 1.336 33.110 31.823 -0.081 0.000 0.995 228 V HN -0.022 nan 8.190 nan 0.000 0.476 229 P HA 0.315 nan 4.420 nan 0.000 0.278 229 P C -0.752 176.661 177.300 0.189 0.000 1.238 229 P CA -0.161 63.094 63.100 0.258 0.000 0.794 229 P CB 0.961 32.780 31.700 0.198 0.000 0.955 230 V N 2.359 122.403 119.914 0.217 0.000 2.567 230 V HA 0.484 4.603 4.120 -0.002 0.000 0.289 230 V C 0.845 177.195 176.094 0.427 0.000 1.049 230 V CA -0.062 62.379 62.300 0.234 0.000 0.969 230 V CB 1.120 32.980 31.823 0.060 0.000 0.995 230 V HN 0.792 nan 8.190 nan 0.000 0.471 231 T N 1.201 115.908 114.554 0.256 0.000 2.930 231 T HA 0.444 4.793 4.350 -0.002 0.000 0.290 231 T C 0.861 175.521 174.700 -0.066 0.000 1.052 231 T CA -0.919 61.157 62.100 -0.040 0.000 1.017 231 T CB 1.693 70.520 68.868 -0.067 0.000 1.137 231 T HN 0.669 nan 8.240 nan 0.000 0.511 232 R N 1.124 121.358 120.500 -0.444 0.000 2.285 232 R HA -0.007 4.332 4.340 -0.002 0.000 0.213 232 R C 0.925 177.248 176.300 0.039 0.000 1.068 232 R CA 1.153 57.182 56.100 -0.118 0.000 1.004 232 R CB -0.786 29.384 30.300 -0.217 0.000 0.873 232 R HN 0.548 nan 8.270 nan 0.000 0.467 233 N N 0.490 119.188 118.700 -0.004 0.000 2.461 233 N HA -0.034 4.705 4.740 -0.002 0.000 0.188 233 N C 0.314 175.860 175.510 0.060 0.000 1.134 233 N CA 0.489 53.559 53.050 0.033 0.000 0.878 233 N CB 0.323 38.812 38.487 0.003 0.000 0.972 233 N HN 0.247 nan 8.380 nan 0.000 0.456 234 D N -0.307 120.144 120.400 0.085 0.000 2.388 234 D HA 0.112 4.751 4.640 -0.002 0.000 0.208 234 D C 0.231 176.569 176.300 0.064 0.000 1.035 234 D CA 0.200 54.227 54.000 0.046 0.000 0.875 234 D CB 0.989 41.800 40.800 0.020 0.000 0.984 234 D HN 0.235 nan 8.370 nan 0.000 0.508 235 I N 2.321 123.009 120.570 0.197 0.000 2.379 235 I HA 0.064 4.233 4.170 -0.002 0.000 0.290 235 I C -0.056 176.245 176.117 0.308 0.000 1.063 235 I CA -0.235 61.241 61.300 0.293 0.000 1.351 235 I CB 1.248 39.551 38.000 0.505 0.000 1.410 235 I HN -0.373 nan 8.210 nan 0.000 0.505 236 V N 7.115 127.218 119.914 0.315 0.000 2.547 236 V HA 0.297 4.416 4.120 -0.002 0.000 0.299 236 V C 0.247 176.527 176.094 0.310 0.000 1.040 236 V CA -0.882 61.609 62.300 0.318 0.000 0.913 236 V CB 1.971 34.026 31.823 0.386 0.000 0.992 236 V HN 0.596 nan 8.190 nan 0.000 0.449 237 K N 3.768 124.283 120.400 0.191 0.000 2.264 237 K HA 0.513 4.832 4.320 -0.002 0.000 0.277 237 K C -1.411 175.168 176.600 -0.035 0.000 1.067 237 K CA -0.535 55.745 56.287 -0.012 0.000 0.900 237 K CB 0.838 33.302 32.500 -0.059 0.000 1.124 237 K HN 0.469 nan 8.250 nan 0.000 0.469 238 I N 3.279 123.806 120.570 -0.070 0.000 2.359 238 I HA 0.229 4.398 4.170 -0.002 0.000 0.294 238 I C -0.017 176.036 176.117 -0.108 0.000 0.987 238 I CA -0.359 60.902 61.300 -0.065 0.000 1.225 238 I CB 1.724 39.683 38.000 -0.069 0.000 1.366 238 I HN 0.549 nan 8.210 nan 0.000 0.466 239 E N 3.355 123.506 120.200 -0.082 0.000 2.207 239 E HA 0.776 5.125 4.350 -0.002 0.000 0.270 239 E C -0.588 175.976 176.600 -0.061 0.000 0.927 239 E CA -0.647 55.706 56.400 -0.079 0.000 0.799 239 E CB 1.675 31.337 29.700 -0.063 0.000 1.172 239 E HN 0.855 nan 8.360 nan 0.000 0.404 240 G N 2.843 111.609 108.800 -0.057 0.000 2.906 240 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.686 240 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.686 240 G C -0.503 174.379 174.900 -0.030 0.000 1.170 240 G CA -0.831 44.245 45.100 -0.039 0.000 0.775 240 G HN 0.547 nan 8.290 nan 0.000 0.630 241 I N 2.186 122.747 120.570 -0.015 0.000 2.741 241 I HA 0.017 4.186 4.170 -0.002 0.000 0.288 241 I C 0.750 176.877 176.117 0.017 0.000 1.192 241 I CA 0.710 62.015 61.300 0.007 0.000 1.426 241 I CB 0.323 38.331 38.000 0.014 0.000 1.367 241 I HN 0.709 nan 8.210 nan 0.000 0.563 242 D N 3.580 124.007 120.400 0.045 0.000 2.837 242 D HA -0.171 4.468 4.640 -0.002 0.000 0.230 242 D C 0.371 176.677 176.300 0.009 0.000 1.152 242 D CA 1.014 55.043 54.000 0.050 0.000 0.736 242 D CB -0.851 39.975 40.800 0.043 0.000 1.084 242 D HN 0.690 nan 8.370 nan 0.000 0.429 243 A N 0.007 122.817 122.820 -0.016 0.000 2.366 243 A HA 0.550 4.869 4.320 -0.002 0.000 0.250 243 A C 1.155 178.698 177.584 -0.068 0.000 1.099 243 A CA 0.734 52.743 52.037 -0.046 0.000 0.794 243 A CB 0.544 19.505 19.000 -0.065 0.000 1.056 243 A HN 0.325 nan 8.150 nan 0.000 0.499 244 T N -3.168 111.334 114.554 -0.087 0.000 2.926 244 T HA 0.708 5.057 4.350 -0.002 0.000 0.289 244 T C 0.769 175.365 174.700 -0.174 0.000 1.054 244 T CA 0.190 62.218 62.100 -0.120 0.000 1.015 244 T CB 1.528 70.343 68.868 -0.089 0.000 1.167 244 T HN 2.394 nan 8.240 nan 0.000 0.526 245 G N -0.386 108.266 108.800 -0.247 0.000 2.284 245 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.216 245 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.216 245 G C 0.650 175.146 174.900 -0.675 0.000 1.009 245 G CA 0.278 45.184 45.100 -0.323 0.000 0.625 245 G HN 1.252 nan 8.290 nan 0.000 0.501 246 G N 0.548 108.933 108.800 -0.692 0.000 3.229 246 G HA2 0.356 4.315 3.960 -0.002 0.000 0.165 246 G HA3 0.356 4.315 3.960 -0.002 0.000 0.165 246 G C 1.016 175.111 174.900 -1.341 0.000 1.753 246 G CA 1.144 45.531 45.100 -1.189 0.000 1.054 246 G HN 0.674 nan 8.290 nan 0.000 0.544 247 N N 0.078 118.360 118.700 -0.695 0.000 2.135 247 N HA -0.115 4.624 4.740 -0.002 0.000 0.186 247 N C 0.993 176.425 175.510 -0.130 0.000 1.027 247 N CA 0.828 53.773 53.050 -0.175 0.000 0.849 247 N CB -0.245 38.313 38.487 0.119 0.000 1.002 247 N HN 0.316 nan 8.380 nan 0.000 0.425 248 N N 1.300 119.923 118.700 -0.128 0.000 2.400 248 N HA 0.020 4.759 4.740 -0.002 0.000 0.278 248 N C -1.556 173.882 175.510 -0.119 0.000 1.247 248 N CA 0.387 53.393 53.050 -0.074 0.000 0.970 248 N CB -0.096 38.373 38.487 -0.030 0.000 1.312 248 N HN 0.333 nan 8.380 nan 0.000 0.488 249 Q N 2.341 122.084 119.800 -0.096 0.000 2.377 249 Q HA 0.372 4.711 4.340 -0.002 0.000 0.279 249 Q C -2.638 173.333 176.000 -0.049 0.000 1.049 249 Q CA -1.856 53.893 55.803 -0.090 0.000 0.825 249 Q CB 2.534 31.204 28.738 -0.113 0.000 1.401 249 Q HN 0.491 nan 8.270 nan 0.000 0.404 250 P HA 0.049 nan 4.420 nan 0.000 0.268 250 P C -1.366 175.923 177.300 -0.017 0.000 1.485 250 P CA 0.291 63.375 63.100 -0.026 0.000 1.102 250 P CB -0.196 31.490 31.700 -0.024 0.000 1.501 251 N N 1.952 120.644 118.700 -0.012 0.000 3.355 251 N HA 0.175 4.914 4.740 -0.002 0.000 0.238 251 N C -1.133 174.377 175.510 0.000 0.000 1.466 251 N CA -0.938 52.110 53.050 -0.003 0.000 0.882 251 N CB -0.139 38.350 38.487 0.004 0.000 1.406 251 N HN -0.148 nan 8.380 nan 0.000 0.500 252 I N 1.436 122.008 120.570 0.004 0.000 2.587 252 I HA 0.186 4.355 4.170 -0.002 0.000 0.284 252 I C -1.641 174.481 176.117 0.009 0.000 1.134 252 I CA -0.946 60.356 61.300 0.004 0.000 1.410 252 I CB -0.327 37.675 38.000 0.005 0.000 1.392 252 I HN 0.440 nan 8.210 nan 0.000 0.545 253 P HA 0.171 nan 4.420 nan 0.000 0.274 253 P C -0.991 176.320 177.300 0.018 0.000 1.256 253 P CA -0.331 62.779 63.100 0.016 0.000 0.795 253 P CB 0.944 32.650 31.700 0.011 0.000 1.038 254 D N -0.736 119.679 120.400 0.026 0.000 2.601 254 D HA 0.313 4.952 4.640 -0.002 0.000 0.230 254 D C 0.828 177.162 176.300 0.056 0.000 1.106 254 D CA -0.635 53.382 54.000 0.028 0.000 0.873 254 D CB 1.064 41.869 40.800 0.009 0.000 1.515 254 D HN -0.063 nan 8.370 nan 0.000 0.468 255 I N 2.565 123.173 120.570 0.064 0.000 2.512 255 I HA 0.084 4.253 4.170 -0.002 0.000 0.247 255 I C -0.957 175.257 176.117 0.160 0.000 1.094 255 I CA 0.069 61.428 61.300 0.098 0.000 1.427 255 I CB -2.370 35.673 38.000 0.072 0.000 1.149 255 I HN 0.443 nan 8.210 nan 0.000 0.438 256 P HA -0.085 nan 4.420 nan 0.000 0.219 256 P C 1.581 179.005 177.300 0.207 0.000 1.146 256 P CA 1.706 64.892 63.100 0.144 0.000 0.808 256 P CB -0.003 31.742 31.700 0.075 0.000 0.779 257 A N -0.325 122.595 122.820 0.168 0.000 2.024 257 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 257 A C 2.240 180.042 177.584 0.365 0.000 1.164 257 A CA 1.937 54.077 52.037 0.172 0.000 0.643 257 A CB -1.834 17.095 19.000 -0.119 0.000 0.806 257 A HN 0.216 nan 8.150 nan 0.000 0.451 258 H N -0.908 118.336 119.070 0.289 0.000 2.457 258 H HA 0.023 4.578 4.556 -0.002 0.000 0.294 258 H C 1.254 176.909 175.328 0.545 0.000 1.064 258 H CA 1.149 57.474 56.048 0.461 0.000 1.330 258 H CB 0.036 29.993 29.762 0.325 0.000 1.395 258 H HN 0.296 nan 8.280 nan 0.000 0.541 259 L N -0.600 120.842 121.223 0.365 0.000 2.558 259 L HA 0.021 4.360 4.340 -0.002 0.000 0.225 259 L C 0.304 177.301 176.870 0.211 0.000 1.128 259 L CA 0.446 55.413 54.840 0.212 0.000 0.868 259 L CB -0.824 41.346 42.059 0.184 0.000 1.006 259 L HN 0.476 nan 8.230 nan 0.000 0.454 260 W N 0.133 121.449 121.300 0.027 0.000 2.406 260 W HA 0.250 4.909 4.660 -0.002 0.000 0.308 260 W C -1.373 174.882 176.519 -0.441 0.000 0.965 260 W CA -0.615 56.640 57.345 -0.150 0.000 1.589 260 W CB 0.719 30.097 29.460 -0.136 0.000 1.417 260 W HN -0.015 nan 8.180 nan 0.000 0.415 261 Y N 6.758 126.693 120.300 -0.607 0.000 2.805 261 Y HA 0.174 4.723 4.550 -0.002 0.000 0.339 261 Y C 0.204 175.742 175.900 -0.603 0.000 1.012 261 Y CA -0.290 57.482 58.100 -0.547 0.000 1.262 261 Y CB -0.094 38.230 38.460 -0.227 0.000 1.100 261 Y HN 0.399 nan 8.280 nan 0.000 0.559 262 F N -0.935 118.601 119.950 -0.689 0.000 2.518 262 F HA -0.308 4.218 4.527 -0.002 0.000 0.648 262 F C 1.154 176.409 175.800 -0.909 0.000 0.494 262 F CA 1.268 58.911 58.000 -0.596 0.000 0.962 262 F CB -1.467 37.284 39.000 -0.415 0.000 1.777 262 F HN 0.516 nan 8.300 nan 0.000 0.262 263 G N -0.726 107.442 108.800 -1.054 0.000 2.619 263 G HA2 0.569 4.528 3.960 -0.002 0.000 0.305 263 G HA3 0.569 4.528 3.960 -0.002 0.000 0.305 263 G C -1.367 172.897 174.900 -1.060 0.000 1.330 263 G CA -0.746 43.464 45.100 -1.484 0.000 0.789 263 G HN 0.200 nan 8.290 nan 0.000 0.487 264 L N 0.823 121.734 121.223 -0.520 0.000 2.559 264 L HA 0.355 4.694 4.340 -0.002 0.000 0.274 264 L C -0.067 176.661 176.870 -0.237 0.000 1.205 264 L CA 0.310 55.071 54.840 -0.132 0.000 0.907 264 L CB 0.479 42.568 42.059 0.050 0.000 1.153 264 L HN 0.448 nan 8.230 nan 0.000 0.490 265 I N 2.433 122.839 120.570 -0.273 0.000 2.607 265 I HA 0.541 4.710 4.170 -0.002 0.000 0.290 265 I C 0.588 176.346 176.117 -0.599 0.000 1.129 265 I CA 0.198 61.240 61.300 -0.430 0.000 1.042 265 I CB 1.733 39.418 38.000 -0.525 0.000 1.242 265 I HN 0.726 nan 8.210 nan 0.000 0.421 266 G N 3.747 112.035 108.800 -0.854 0.000 2.254 266 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.225 266 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.225 266 G C 0.706 175.195 174.900 -0.685 0.000 1.003 266 G CA 0.507 44.846 45.100 -1.268 0.000 0.622 266 G HN 0.950 nan 8.290 nan 0.000 0.507 267 T N -2.200 112.144 114.554 -0.350 0.000 3.105 267 T HA 0.398 4.747 4.350 -0.002 0.000 0.253 267 T C 1.176 175.820 174.700 -0.093 0.000 1.047 267 T CA 0.721 62.727 62.100 -0.157 0.000 0.944 267 T CB -0.114 68.709 68.868 -0.075 0.000 1.016 267 T HN 1.116 nan 8.240 nan 0.000 0.544 268 c N 3.878 122.427 118.600 -0.086 0.000 2.627 268 c HA 0.482 5.051 4.570 -0.002 0.000 0.404 268 c C 0.937 175.053 174.090 0.044 0.000 1.340 268 c CA -1.076 55.257 56.329 0.007 0.000 1.758 268 c CB -1.717 40.827 42.510 0.057 0.000 2.501 268 c HN 0.467 nan 8.230 nan 0.000 0.588 269 L N 0.000 121.241 121.223 0.031 0.000 2.949 269 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 269 L CA 0.000 54.864 54.840 0.040 0.000 0.813 269 L CB 0.000 42.074 42.059 0.024 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502