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 2e76_1_A DATA FIRST_RESID 1 DATA SEQUENCE MANVYDWFQE RLEIQALADD VTSKYVPPHV NIFYCLGGIT LTCFLIQFAT DATA SEQUENCE GFAMTFYYKP TVTEAYASVQ YIMNEVSFGW LIRSIHRWSA SMMVLMMILH DATA SEQUENCE VFRVYLTGGF KKPRELTWIS GVILAVITVS FGVTGYSLPW DQVGYWAVKI DATA SEQUENCE VSGVPEAIPV VGVLISDLLR GGSSVGQATL TRYYSAHTFV LPWLIAVFML DATA SEQUENCE LHFLMIRKQG ISGPL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 A N 1.579 124.435 122.820 0.060 0.000 2.942 2 A HA 0.384 4.705 4.320 0.001 0.000 0.229 2 A C -0.559 177.096 177.584 0.118 0.000 1.326 2 A CA -0.454 51.629 52.037 0.078 0.000 1.355 2 A CB -0.442 18.601 19.000 0.072 0.000 1.231 2 A HN 0.886 nan 8.150 nan 0.000 0.851 3 N N 0.404 119.177 118.700 0.121 0.000 2.524 3 N HA -0.143 4.598 4.740 0.001 0.000 0.329 3 N C 1.328 176.983 175.510 0.242 0.000 1.153 3 N CA 1.002 54.151 53.050 0.166 0.000 0.804 3 N CB 0.061 38.649 38.487 0.168 0.000 1.031 3 N HN 0.495 nan 8.380 nan 0.000 0.574 4 V N 4.123 124.165 119.914 0.213 0.000 2.231 4 V HA -0.340 3.781 4.120 0.001 0.000 0.248 4 V C 1.769 178.107 176.094 0.407 0.000 1.054 4 V CA 2.353 64.809 62.300 0.261 0.000 1.015 4 V CB -1.116 30.795 31.823 0.147 0.000 0.638 4 V HN 0.860 nan 8.190 nan 0.000 0.444 5 Y N 1.450 121.851 120.300 0.168 0.000 2.069 5 Y HA -0.353 4.197 4.550 0.001 0.000 0.278 5 Y C 2.393 178.457 175.900 0.274 0.000 1.175 5 Y CA 2.316 60.511 58.100 0.158 0.000 1.134 5 Y CB -0.556 37.941 38.460 0.062 0.000 0.965 5 Y HN 0.326 nan 8.280 nan 0.000 0.498 6 D N -0.080 120.547 120.400 0.378 0.000 2.127 6 D HA -0.296 4.344 4.640 0.001 0.000 0.190 6 D C 1.729 178.127 176.300 0.163 0.000 1.000 6 D CA 1.886 56.009 54.000 0.204 0.000 0.839 6 D CB -1.207 39.740 40.800 0.244 0.000 0.955 6 D HN 0.651 nan 8.370 nan 0.000 0.446 7 W N 0.653 121.998 121.300 0.076 0.000 2.283 7 W HA -0.357 4.303 4.660 0.001 0.000 0.335 7 W C 2.403 178.854 176.519 -0.113 0.000 1.313 7 W CA 2.128 59.466 57.345 -0.011 0.000 1.263 7 W CB -0.879 28.583 29.460 0.003 0.000 1.141 7 W HN -0.053 nan 8.180 nan 0.000 0.468 8 F N -0.090 120.103 119.950 0.405 0.000 2.091 8 F HA -0.322 4.206 4.527 0.001 0.000 0.299 8 F C 2.591 178.333 175.800 -0.095 0.000 1.103 8 F CA 2.159 60.253 58.000 0.158 0.000 1.228 8 F CB -1.489 37.560 39.000 0.081 0.000 0.984 8 F HN -0.014 nan 8.300 nan 0.000 0.477 9 Q N 0.826 120.614 119.800 -0.020 0.000 2.124 9 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 9 Q C 1.898 177.832 176.000 -0.109 0.000 0.977 9 Q CA 1.694 57.368 55.803 -0.216 0.000 0.850 9 Q CB -0.372 28.035 28.738 -0.552 0.000 0.901 9 Q HN 0.462 nan 8.270 nan 0.000 0.429 10 E N -0.003 120.131 120.200 -0.110 0.000 2.005 10 E HA -0.224 4.127 4.350 0.001 0.000 0.198 10 E C 2.007 178.523 176.600 -0.141 0.000 1.010 10 E CA 1.393 57.715 56.400 -0.130 0.000 0.825 10 E CB -0.220 29.361 29.700 -0.199 0.000 0.769 10 E HN 0.361 nan 8.360 nan 0.000 0.456 11 R N 0.290 120.661 120.500 -0.215 0.000 2.132 11 R HA -0.170 4.170 4.340 0.001 0.000 0.233 11 R C 2.279 178.517 176.300 -0.104 0.000 1.125 11 R CA 1.317 57.293 56.100 -0.208 0.000 0.914 11 R CB -0.787 29.322 30.300 -0.319 0.000 0.845 11 R HN 0.199 nan 8.270 nan 0.000 0.431 12 L N 0.430 121.623 121.223 -0.049 0.000 2.408 12 L HA 0.114 4.454 4.340 0.001 0.000 0.215 12 L C 0.364 177.237 176.870 0.004 0.000 1.081 12 L CA 0.873 55.716 54.840 0.004 0.000 0.840 12 L CB -0.778 41.328 42.059 0.079 0.000 1.002 12 L HN 0.391 nan 8.230 nan 0.000 0.468 13 E N -1.083 119.110 120.200 -0.012 0.000 2.645 13 E HA -0.226 4.125 4.350 0.001 0.000 0.282 13 E C 1.090 177.691 176.600 0.001 0.000 1.013 13 E CA 0.031 56.423 56.400 -0.012 0.000 0.842 13 E CB -1.582 28.116 29.700 -0.005 0.000 1.396 13 E HN 0.126 nan 8.360 nan 0.000 0.404 14 I N 0.774 121.341 120.570 -0.006 0.000 2.367 14 I HA -0.307 3.864 4.170 0.001 0.000 0.256 14 I C 2.596 178.722 176.117 0.014 0.000 1.132 14 I CA 2.070 63.370 61.300 0.000 0.000 1.397 14 I CB -0.629 37.343 38.000 -0.047 0.000 1.074 14 I HN 0.310 nan 8.210 nan 0.000 0.435 15 Q N 0.837 120.651 119.800 0.023 0.000 1.917 15 Q HA -0.160 4.180 4.340 0.001 0.000 0.205 15 Q C 2.363 178.395 176.000 0.054 0.000 0.988 15 Q CA 2.469 58.320 55.803 0.079 0.000 0.851 15 Q CB -0.755 28.045 28.738 0.103 0.000 0.916 15 Q HN 0.440 nan 8.270 nan 0.000 0.424 16 A N 0.570 123.413 122.820 0.040 0.000 2.004 16 A HA -0.314 4.007 4.320 0.001 0.000 0.229 16 A C 1.959 179.558 177.584 0.025 0.000 1.455 16 A CA 2.190 54.245 52.037 0.029 0.000 0.709 16 A CB -1.327 17.686 19.000 0.023 0.000 0.835 16 A HN 0.501 nan 8.150 nan 0.000 0.514 17 L N -1.394 119.844 121.223 0.024 0.000 1.970 17 L HA -0.195 4.146 4.340 0.001 0.000 0.212 17 L C 3.108 179.986 176.870 0.013 0.000 1.071 17 L CA 2.458 57.308 54.840 0.016 0.000 0.751 17 L CB -1.848 40.218 42.059 0.013 0.000 0.889 17 L HN 0.521 nan 8.230 nan 0.000 0.432 18 A N -0.314 122.519 122.820 0.023 0.000 1.858 18 A HA -0.219 4.101 4.320 0.001 0.000 0.216 18 A C 1.939 179.529 177.584 0.010 0.000 1.190 18 A CA 1.841 53.888 52.037 0.016 0.000 0.617 18 A CB -0.760 18.262 19.000 0.035 0.000 0.827 18 A HN 0.431 nan 8.150 nan 0.000 0.443 19 D N 0.016 120.431 120.400 0.024 0.000 2.158 19 D HA -0.170 4.471 4.640 0.001 0.000 0.197 19 D C 1.560 177.866 176.300 0.010 0.000 0.995 19 D CA 1.538 55.550 54.000 0.020 0.000 0.846 19 D CB -0.358 40.461 40.800 0.031 0.000 0.941 19 D HN 0.505 nan 8.370 nan 0.000 0.456 20 D N 0.036 120.441 120.400 0.009 0.000 2.219 20 D HA -0.092 4.548 4.640 0.001 0.000 0.205 20 D C 1.872 178.164 176.300 -0.015 0.000 0.970 20 D CA 0.413 54.415 54.000 0.004 0.000 0.851 20 D CB 0.310 41.115 40.800 0.008 0.000 0.943 20 D HN 0.094 nan 8.370 nan 0.000 0.488 21 V N 0.366 120.266 119.914 -0.024 0.000 2.446 21 V HA -0.099 4.022 4.120 0.001 0.000 0.244 21 V C 2.537 178.582 176.094 -0.081 0.000 1.039 21 V CA 1.864 64.136 62.300 -0.046 0.000 1.045 21 V CB -1.032 30.763 31.823 -0.047 0.000 0.681 21 V HN 0.331 nan 8.190 nan 0.000 0.459 22 T N -1.172 113.335 114.554 -0.078 0.000 3.148 22 T HA -0.008 4.343 4.350 0.001 0.000 0.253 22 T C 1.341 175.947 174.700 -0.158 0.000 1.134 22 T CA 0.834 62.864 62.100 -0.117 0.000 1.051 22 T CB -0.256 68.571 68.868 -0.069 0.000 0.959 22 T HN 0.567 nan 8.240 nan 0.000 0.525 23 S N -0.175 115.462 115.700 -0.105 0.000 2.574 23 S HA 0.375 4.845 4.470 0.001 0.000 0.242 23 S C 0.184 174.749 174.600 -0.059 0.000 0.982 23 S CA -0.833 57.341 58.200 -0.043 0.000 0.977 23 S CB -0.003 63.219 63.200 0.036 0.000 0.814 23 S HN 0.208 nan 8.310 nan 0.000 0.464 24 K N 1.063 121.323 120.400 -0.234 0.000 2.318 24 K HA 0.508 4.828 4.320 0.001 0.000 0.249 24 K C -1.709 174.648 176.600 -0.405 0.000 0.942 24 K CA -0.431 55.777 56.287 -0.132 0.000 0.808 24 K CB 1.650 34.106 32.500 -0.074 0.000 1.189 24 K HN 0.272 nan 8.250 nan 0.000 0.428 25 Y N -0.620 119.672 120.300 -0.013 0.000 2.536 25 Y HA 0.334 4.885 4.550 0.001 0.000 0.347 25 Y C -0.284 175.599 175.900 -0.030 0.000 1.000 25 Y CA -0.948 57.141 58.100 -0.017 0.000 1.051 25 Y CB 2.185 40.639 38.460 -0.010 0.000 1.259 25 Y HN 0.196 nan 8.280 nan 0.000 0.468 26 V N 6.195 126.169 119.914 0.100 0.000 2.311 26 V HA 0.454 4.574 4.120 0.001 0.000 0.275 26 V C -2.132 173.977 176.094 0.025 0.000 1.022 26 V CA -2.289 60.028 62.300 0.027 0.000 0.830 26 V CB 0.528 32.321 31.823 -0.051 0.000 1.012 26 V HN 0.636 nan 8.190 nan 0.000 0.452 27 P HA 0.126 nan 4.420 nan 0.000 0.266 27 P C -2.440 174.854 177.300 -0.009 0.000 1.186 27 P CA -0.872 62.258 63.100 0.050 0.000 0.767 27 P CB 0.034 31.812 31.700 0.130 0.000 0.820 28 P HA -0.036 nan 4.420 nan 0.000 0.245 28 P C 0.949 178.298 177.300 0.081 0.000 1.206 28 P CA 0.888 64.022 63.100 0.057 0.000 0.781 28 P CB -0.298 31.445 31.700 0.071 0.000 0.994 29 H N -1.811 117.233 119.070 -0.044 0.000 2.556 29 H HA 0.134 4.691 4.556 0.001 0.000 0.268 29 H C 0.113 175.412 175.328 -0.049 0.000 0.996 29 H CA -0.169 55.874 56.048 -0.009 0.000 1.157 29 H CB -1.007 28.760 29.762 0.009 0.000 1.355 29 H HN -0.039 nan 8.280 nan 0.000 0.597 30 V N 4.126 123.726 119.914 -0.524 0.000 2.304 30 V HA 0.097 4.218 4.120 0.001 0.000 0.262 30 V C 0.133 176.173 176.094 -0.090 0.000 1.061 30 V CA -0.474 61.416 62.300 -0.683 0.000 0.872 30 V CB -0.032 31.204 31.823 -0.978 0.000 1.077 30 V HN 0.681 nan 8.190 nan 0.000 0.480 31 N N 4.016 122.879 118.700 0.271 0.000 2.471 31 N HA 0.363 5.103 4.740 0.001 0.000 0.288 31 N C 1.376 177.122 175.510 0.393 0.000 1.220 31 N CA -0.918 52.320 53.050 0.314 0.000 0.893 31 N CB 2.076 40.778 38.487 0.358 0.000 1.256 31 N HN 0.316 nan 8.380 nan 0.000 0.534 32 I N -0.028 120.710 120.570 0.281 0.000 2.178 32 I HA -0.423 3.748 4.170 0.001 0.000 0.243 32 I C 1.519 177.705 176.117 0.114 0.000 1.019 32 I CA 2.036 63.415 61.300 0.132 0.000 1.294 32 I CB -0.218 37.733 38.000 -0.082 0.000 0.996 32 I HN 0.554 nan 8.210 nan 0.000 0.415 33 F N -1.074 118.932 119.950 0.093 0.000 2.408 33 F HA -0.203 4.325 4.527 0.001 0.000 0.300 33 F C 1.460 177.271 175.800 0.019 0.000 1.090 33 F CA 0.590 58.610 58.000 0.033 0.000 1.427 33 F CB -0.584 38.393 39.000 -0.038 0.000 1.070 33 F HN 0.108 nan 8.300 nan 0.000 0.549 34 Y N -1.586 118.872 120.300 0.264 0.000 2.506 34 Y HA -0.038 4.513 4.550 0.001 0.000 0.335 34 Y C 1.586 177.555 175.900 0.115 0.000 1.218 34 Y CA -0.251 57.954 58.100 0.175 0.000 1.260 34 Y CB -0.816 37.704 38.460 0.100 0.000 1.085 34 Y HN 0.159 nan 8.280 nan 0.000 0.495 35 C N -2.182 117.225 119.300 0.180 0.000 2.563 35 C HA 0.021 4.481 4.460 0.001 0.000 0.346 35 C C 2.402 177.428 174.990 0.061 0.000 1.334 35 C CA -0.380 58.687 59.018 0.082 0.000 1.938 35 C CB -0.757 26.995 27.740 0.020 0.000 2.445 35 C HN 0.490 nan 8.230 nan 0.000 0.541 36 L N 2.174 123.448 121.223 0.084 0.000 2.195 36 L HA -0.266 4.074 4.340 0.001 0.000 0.225 36 L C 2.387 179.266 176.870 0.014 0.000 1.096 36 L CA 2.503 57.402 54.840 0.098 0.000 0.814 36 L CB -1.631 40.553 42.059 0.208 0.000 0.901 36 L HN 0.500 nan 8.230 nan 0.000 0.446 37 G N -1.830 106.989 108.800 0.032 0.000 2.464 37 G HA2 -0.120 3.840 3.960 0.001 0.000 0.214 37 G HA3 -0.120 3.840 3.960 0.001 0.000 0.214 37 G C 1.575 176.375 174.900 -0.167 0.000 1.218 37 G CA 0.643 45.567 45.100 -0.293 0.000 0.794 37 G HN 0.549 nan 8.290 nan 0.000 0.542 38 G N 0.376 109.131 108.800 -0.074 0.000 2.479 38 G HA2 -0.098 3.862 3.960 0.001 0.000 0.220 38 G HA3 -0.098 3.862 3.960 0.001 0.000 0.220 38 G C 1.677 176.539 174.900 -0.064 0.000 1.115 38 G CA 0.650 45.699 45.100 -0.086 0.000 0.757 38 G HN 0.452 nan 8.290 nan 0.000 0.560 39 I N 0.121 120.659 120.570 -0.052 0.000 2.188 39 I HA -0.109 4.061 4.170 0.001 0.000 0.237 39 I C 2.939 179.035 176.117 -0.035 0.000 1.073 39 I CA 1.199 62.476 61.300 -0.039 0.000 1.359 39 I CB -0.653 37.329 38.000 -0.031 0.000 1.083 39 I HN 0.048 nan 8.210 nan 0.000 0.412 40 T N 1.594 116.114 114.554 -0.056 0.000 2.668 40 T HA -0.293 4.058 4.350 0.001 0.000 0.265 40 T C 1.823 176.514 174.700 -0.016 0.000 1.041 40 T CA 2.132 64.197 62.100 -0.058 0.000 1.160 40 T CB -0.505 68.285 68.868 -0.130 0.000 0.857 40 T HN 0.204 nan 8.240 nan 0.000 0.455 41 L N 0.330 121.538 121.223 -0.024 0.000 2.083 41 L HA -0.071 4.270 4.340 0.001 0.000 0.209 41 L C 2.537 179.446 176.870 0.066 0.000 1.083 41 L CA 1.814 56.676 54.840 0.037 0.000 0.752 41 L CB -0.907 41.161 42.059 0.016 0.000 0.899 41 L HN 0.185 nan 8.230 nan 0.000 0.433 42 T N -1.269 113.293 114.554 0.014 0.000 2.668 42 T HA -0.218 4.133 4.350 0.001 0.000 0.262 42 T C 1.988 176.700 174.700 0.020 0.000 1.045 42 T CA 1.632 63.736 62.100 0.006 0.000 1.152 42 T CB -0.677 68.179 68.868 -0.020 0.000 0.864 42 T HN 0.508 nan 8.240 nan 0.000 0.419 43 C N 0.891 120.199 119.300 0.014 0.000 2.344 43 C HA -0.234 4.226 4.460 0.001 0.000 0.267 43 C C 2.279 177.286 174.990 0.028 0.000 1.124 43 C CA 1.326 60.352 59.018 0.014 0.000 1.819 43 C CB -1.519 26.231 27.740 0.018 0.000 2.098 43 C HN 0.658 nan 8.230 nan 0.000 0.442 44 F N 1.030 120.929 119.950 -0.084 0.000 2.102 44 F HA -0.103 4.425 4.527 0.001 0.000 0.298 44 F C 2.144 177.902 175.800 -0.069 0.000 1.105 44 F CA 1.680 59.616 58.000 -0.106 0.000 1.239 44 F CB -0.387 38.533 39.000 -0.133 0.000 0.991 44 F HN 0.162 nan 8.300 nan 0.000 0.474 45 L N 0.477 121.794 121.223 0.156 0.000 2.051 45 L HA -0.318 4.023 4.340 0.001 0.000 0.214 45 L C 2.509 179.324 176.870 -0.091 0.000 1.076 45 L CA 1.568 56.394 54.840 -0.024 0.000 0.758 45 L CB -1.055 41.004 42.059 -0.001 0.000 0.890 45 L HN 0.263 nan 8.230 nan 0.000 0.433 46 I N -0.680 119.846 120.570 -0.073 0.000 2.194 46 I HA -0.320 3.851 4.170 0.001 0.000 0.246 46 I C 2.733 178.802 176.117 -0.080 0.000 1.093 46 I CA 1.200 62.468 61.300 -0.054 0.000 1.355 46 I CB -0.255 37.721 38.000 -0.040 0.000 1.046 46 I HN 0.364 nan 8.210 nan 0.000 0.413 47 Q N 0.526 120.190 119.800 -0.227 0.000 1.975 47 Q HA -0.241 4.100 4.340 0.001 0.000 0.205 47 Q C 2.071 177.952 176.000 -0.198 0.000 0.990 47 Q CA 1.999 57.627 55.803 -0.292 0.000 0.845 47 Q CB -0.831 27.515 28.738 -0.655 0.000 0.913 47 Q HN 0.414 nan 8.270 nan 0.000 0.420 48 F N 0.235 119.795 119.950 -0.651 0.000 2.063 48 F HA -0.371 4.157 4.527 0.001 0.000 0.298 48 F C 1.970 177.696 175.800 -0.124 0.000 1.105 48 F CA 2.039 59.801 58.000 -0.395 0.000 1.215 48 F CB -0.595 38.150 39.000 -0.425 0.000 0.972 48 F HN 0.160 nan 8.300 nan 0.000 0.483 49 A N -0.256 122.700 122.820 0.227 0.000 1.851 49 A HA -0.266 4.055 4.320 0.001 0.000 0.216 49 A C 2.243 179.889 177.584 0.102 0.000 1.195 49 A CA 2.983 55.128 52.037 0.180 0.000 0.622 49 A CB -1.714 17.364 19.000 0.129 0.000 0.831 49 A HN 0.548 nan 8.150 nan 0.000 0.444 50 T N -2.312 112.272 114.554 0.051 0.000 2.759 50 T HA -0.044 4.307 4.350 0.001 0.000 0.269 50 T C 1.865 176.508 174.700 -0.094 0.000 1.042 50 T CA 1.852 63.958 62.100 0.010 0.000 1.140 50 T CB -1.073 67.844 68.868 0.082 0.000 0.864 50 T HN 0.524 nan 8.240 nan 0.000 0.455 51 G N 0.861 109.612 108.800 -0.082 0.000 2.421 51 G HA2 -0.107 3.854 3.960 0.001 0.000 0.216 51 G HA3 -0.107 3.854 3.960 0.001 0.000 0.216 51 G C 1.300 176.106 174.900 -0.157 0.000 1.171 51 G CA 0.866 45.825 45.100 -0.236 0.000 0.775 51 G HN 0.648 nan 8.290 nan 0.000 0.543 52 F N 2.150 121.936 119.950 -0.274 0.000 2.234 52 F HA 0.342 4.870 4.527 0.001 0.000 0.296 52 F C 2.668 178.352 175.800 -0.193 0.000 1.089 52 F CA 0.942 58.797 58.000 -0.242 0.000 1.343 52 F CB -0.415 38.377 39.000 -0.346 0.000 1.040 52 F HN 0.224 nan 8.300 nan 0.000 0.498 53 A N 1.837 124.153 122.820 -0.841 0.000 1.915 53 A HA -0.300 4.020 4.320 0.001 0.000 0.220 53 A C 2.292 179.647 177.584 -0.381 0.000 1.198 53 A CA 2.647 54.245 52.037 -0.732 0.000 0.647 53 A CB -1.090 17.708 19.000 -0.336 0.000 0.825 53 A HN 0.609 nan 8.150 nan 0.000 0.456 54 M N -0.118 119.356 119.600 -0.211 0.000 2.476 54 M HA -0.079 4.402 4.480 0.001 0.000 0.262 54 M C 1.985 178.339 176.300 0.089 0.000 1.079 54 M CA 1.543 56.830 55.300 -0.021 0.000 1.104 54 M CB -0.674 31.882 32.600 -0.075 0.000 1.409 54 M HN 0.711 nan 8.290 nan 0.000 0.467 55 T N -2.259 112.308 114.554 0.021 0.000 3.113 55 T HA -0.037 4.314 4.350 0.001 0.000 0.263 55 T C 1.030 175.889 174.700 0.266 0.000 1.143 55 T CA 0.476 62.716 62.100 0.234 0.000 1.090 55 T CB -0.446 68.591 68.868 0.281 0.000 0.922 55 T HN 0.162 nan 8.240 nan 0.000 0.521 56 F N 0.637 120.440 119.950 -0.246 0.000 2.804 56 F HA 0.389 4.916 4.527 0.001 0.000 0.303 56 F C 0.579 176.080 175.800 -0.498 0.000 1.154 56 F CA -1.202 56.558 58.000 -0.400 0.000 1.401 56 F CB -0.326 38.304 39.000 -0.617 0.000 1.106 56 F HN 0.292 nan 8.300 nan 0.000 0.568 57 Y N -3.558 116.850 120.300 0.180 0.000 2.729 57 Y HA 0.122 4.673 4.550 0.001 0.000 0.266 57 Y C -0.093 175.871 175.900 0.107 0.000 1.064 57 Y CA -0.878 57.310 58.100 0.146 0.000 1.251 57 Y CB 0.115 38.679 38.460 0.173 0.000 1.379 57 Y HN -0.142 nan 8.280 nan 0.000 0.569 58 Y N 2.977 123.346 120.300 0.115 0.000 2.323 58 Y HA 0.514 5.064 4.550 0.001 0.000 0.331 58 Y C -0.564 175.276 175.900 -0.099 0.000 1.092 58 Y CA -1.215 56.902 58.100 0.028 0.000 1.150 58 Y CB 0.776 39.255 38.460 0.032 0.000 1.200 58 Y HN -0.188 nan 8.280 nan 0.000 0.472 59 K N 7.969 127.594 120.400 -1.292 0.000 2.265 59 K HA 0.338 4.658 4.320 0.001 0.000 0.267 59 K C -2.874 173.075 176.600 -1.084 0.000 0.994 59 K CA -1.825 53.898 56.287 -0.940 0.000 0.860 59 K CB 1.718 33.930 32.500 -0.481 0.000 1.099 59 K HN 0.437 nan 8.250 nan 0.000 0.448 60 P HA 0.230 nan 4.420 nan 0.000 0.220 60 P C -1.172 175.897 177.300 -0.385 0.000 1.828 60 P CA -0.342 62.396 63.100 -0.603 0.000 1.159 60 P CB 1.024 32.351 31.700 -0.623 0.000 1.758 61 T N 0.268 114.582 114.554 -0.400 0.000 2.942 61 T HA 0.169 4.520 4.350 0.001 0.000 0.327 61 T C 1.118 175.596 174.700 -0.370 0.000 1.360 61 T CA -0.412 61.489 62.100 -0.332 0.000 1.055 61 T CB 1.385 70.090 68.868 -0.272 0.000 1.261 61 T HN -0.097 nan 8.240 nan 0.000 0.485 62 V N 1.121 120.812 119.914 -0.372 0.000 2.548 62 V HA 0.002 4.123 4.120 0.001 0.000 0.249 62 V C 2.231 178.198 176.094 -0.213 0.000 1.055 62 V CA 1.871 63.914 62.300 -0.427 0.000 1.065 62 V CB -1.510 30.126 31.823 -0.313 0.000 0.681 62 V HN 0.915 nan 8.190 nan 0.000 0.462 63 T N 1.467 115.930 114.554 -0.152 0.000 2.737 63 T HA -0.130 4.221 4.350 0.001 0.000 0.265 63 T C 1.675 176.324 174.700 -0.085 0.000 1.038 63 T CA 2.078 64.123 62.100 -0.092 0.000 1.144 63 T CB -0.312 68.503 68.868 -0.089 0.000 0.866 63 T HN 0.734 nan 8.240 nan 0.000 0.434 64 E N 1.123 121.236 120.200 -0.146 0.000 2.474 64 E HA 0.344 4.695 4.350 0.001 0.000 0.194 64 E C 2.343 178.851 176.600 -0.153 0.000 1.041 64 E CA 0.294 56.609 56.400 -0.142 0.000 0.874 64 E CB -0.095 29.500 29.700 -0.175 0.000 0.914 64 E HN 0.433 nan 8.360 nan 0.000 0.498 65 A N 1.417 124.132 122.820 -0.174 0.000 1.865 65 A HA -0.255 4.066 4.320 0.001 0.000 0.217 65 A C 2.060 179.718 177.584 0.123 0.000 1.191 65 A CA 1.590 53.547 52.037 -0.133 0.000 0.623 65 A CB -0.796 18.200 19.000 -0.007 0.000 0.826 65 A HN 0.442 nan 8.150 nan 0.000 0.444 66 Y N 0.355 120.698 120.300 0.071 0.000 2.220 66 Y HA 0.063 4.613 4.550 0.001 0.000 0.291 66 Y C 2.595 178.546 175.900 0.086 0.000 1.129 66 Y CA 1.061 59.238 58.100 0.127 0.000 1.161 66 Y CB -0.488 38.048 38.460 0.127 0.000 0.997 66 Y HN 0.301 nan 8.280 nan 0.000 0.522 67 A N -0.240 122.690 122.820 0.184 0.000 1.978 67 A HA -0.228 4.092 4.320 0.001 0.000 0.220 67 A C 2.440 180.017 177.584 -0.012 0.000 1.170 67 A CA 2.296 54.371 52.037 0.064 0.000 0.636 67 A CB -1.259 17.779 19.000 0.064 0.000 0.810 67 A HN 0.617 nan 8.150 nan 0.000 0.448 68 S N -0.994 114.702 115.700 -0.006 0.000 2.388 68 S HA -0.056 4.414 4.470 0.001 0.000 0.223 68 S C 1.746 176.412 174.600 0.110 0.000 1.034 68 S CA 1.059 59.280 58.200 0.035 0.000 0.963 68 S CB -0.774 62.394 63.200 -0.054 0.000 0.827 68 S HN 0.220 nan 8.310 nan 0.000 0.481 69 V N 2.046 122.014 119.914 0.089 0.000 2.380 69 V HA -0.261 3.860 4.120 0.001 0.000 0.251 69 V C 2.943 179.027 176.094 -0.017 0.000 1.063 69 V CA 2.461 64.796 62.300 0.059 0.000 1.055 69 V CB -0.960 30.851 31.823 -0.021 0.000 0.657 69 V HN 0.599 nan 8.190 nan 0.000 0.455 70 Q N -1.605 118.141 119.800 -0.090 0.000 2.046 70 Q HA -0.228 4.113 4.340 0.001 0.000 0.200 70 Q C 2.204 178.227 176.000 0.038 0.000 0.975 70 Q CA 1.966 57.727 55.803 -0.070 0.000 0.836 70 Q CB -0.308 28.363 28.738 -0.111 0.000 0.896 70 Q HN 0.701 nan 8.270 nan 0.000 0.428 71 Y N 1.467 121.724 120.300 -0.070 0.000 2.030 71 Y HA -0.359 4.192 4.550 0.001 0.000 0.272 71 Y C 1.882 177.715 175.900 -0.112 0.000 1.185 71 Y CA 2.035 60.089 58.100 -0.077 0.000 1.120 71 Y CB -0.541 37.880 38.460 -0.065 0.000 0.955 71 Y HN 0.174 nan 8.280 nan 0.000 0.495 72 I N -0.959 119.590 120.570 -0.035 0.000 2.145 72 I HA -0.417 3.753 4.170 0.001 0.000 0.244 72 I C 2.288 178.330 176.117 -0.124 0.000 1.075 72 I CA 1.496 62.692 61.300 -0.173 0.000 1.332 72 I CB -1.012 36.964 38.000 -0.041 0.000 1.033 72 I HN 0.320 nan 8.210 nan 0.000 0.410 73 M N 0.737 120.319 119.600 -0.029 0.000 2.697 73 M HA -0.176 4.304 4.480 0.001 0.000 0.275 73 M C 1.914 178.247 176.300 0.054 0.000 1.103 73 M CA 1.445 56.771 55.300 0.044 0.000 1.077 73 M CB -1.717 30.905 32.600 0.036 0.000 1.180 73 M HN 0.173 nan 8.290 nan 0.000 0.513 74 N N -0.071 118.634 118.700 0.008 0.000 1.272 74 N HA -0.268 4.473 4.740 0.001 0.000 0.105 74 N C 1.239 176.699 175.510 -0.083 0.000 0.296 74 N CA 2.710 55.740 53.050 -0.033 0.000 0.854 74 N CB -0.490 37.985 38.487 -0.020 0.000 0.580 74 N HN 0.500 nan 8.380 nan 0.000 1.405 75 E N -1.750 118.329 120.200 -0.202 0.000 2.467 75 E HA 0.205 4.556 4.350 0.001 0.000 0.213 75 E C -0.168 176.156 176.600 -0.460 0.000 0.823 75 E CA 0.005 56.226 56.400 -0.299 0.000 1.233 75 E CB 0.562 30.081 29.700 -0.300 0.000 1.233 75 E HN 0.114 nan 8.360 nan 0.000 0.585 76 V N 2.297 121.832 119.914 -0.631 0.000 2.686 76 V HA 0.086 4.207 4.120 0.001 0.000 0.295 76 V C 0.779 176.682 176.094 -0.318 0.000 1.055 76 V CA -0.171 61.770 62.300 -0.599 0.000 1.050 76 V CB 1.331 32.657 31.823 -0.829 0.000 0.984 76 V HN 0.003 nan 8.190 nan 0.000 0.482 77 S N 4.231 119.799 115.700 -0.220 0.000 2.509 77 S HA 0.274 4.744 4.470 0.001 0.000 0.287 77 S C 0.329 174.821 174.600 -0.179 0.000 1.248 77 S CA 0.008 58.082 58.200 -0.210 0.000 1.089 77 S CB -0.844 62.306 63.200 -0.083 0.000 0.900 77 S HN 0.676 nan 8.310 nan 0.000 0.496 78 F N 0.537 120.392 119.950 -0.158 0.000 3.057 78 F HA -0.261 4.266 4.527 0.001 0.000 0.287 78 F C 1.643 177.095 175.800 -0.581 0.000 0.834 78 F CA 0.349 58.005 58.000 -0.573 0.000 1.147 78 F CB -1.991 36.733 39.000 -0.461 0.000 1.245 78 F HN 0.699 nan 8.300 nan 0.000 0.509 79 G N 0.671 109.335 108.800 -0.226 0.000 2.418 79 G HA2 -0.253 3.707 3.960 0.001 0.000 0.217 79 G HA3 -0.253 3.707 3.960 0.001 0.000 0.217 79 G C 1.311 176.160 174.900 -0.085 0.000 1.158 79 G CA 0.960 45.972 45.100 -0.146 0.000 0.771 79 G HN 0.723 nan 8.290 nan 0.000 0.545 80 W N 0.313 121.609 121.300 -0.007 0.000 2.409 80 W HA 0.198 4.859 4.660 0.001 0.000 0.299 80 W C 1.907 178.469 176.519 0.071 0.000 1.203 80 W CA -0.061 57.296 57.345 0.020 0.000 1.298 80 W CB -1.357 28.108 29.460 0.007 0.000 1.127 80 W HN 0.097 nan 8.180 nan 0.000 0.528 81 L N 0.813 121.569 121.223 -0.779 0.000 1.951 81 L HA -0.308 4.033 4.340 0.001 0.000 0.222 81 L C 2.689 179.432 176.870 -0.211 0.000 1.078 81 L CA 1.996 56.468 54.840 -0.613 0.000 0.778 81 L CB -0.981 40.500 42.059 -0.963 0.000 0.893 81 L HN -0.152 nan 8.230 nan 0.000 0.436 82 I N -0.076 120.359 120.570 -0.226 0.000 2.091 82 I HA -0.377 3.793 4.170 0.001 0.000 0.240 82 I C 2.710 178.824 176.117 -0.005 0.000 1.046 82 I CA 1.817 63.059 61.300 -0.096 0.000 1.306 82 I CB -1.286 36.660 38.000 -0.090 0.000 1.018 82 I HN 0.356 nan 8.210 nan 0.000 0.404 83 R N 0.111 120.622 120.500 0.017 0.000 2.066 83 R HA -0.105 4.236 4.340 0.001 0.000 0.232 83 R C 2.509 178.895 176.300 0.144 0.000 1.131 83 R CA 1.773 57.916 56.100 0.072 0.000 0.955 83 R CB -0.374 29.967 30.300 0.068 0.000 0.851 83 R HN 0.211 nan 8.270 nan 0.000 0.432 84 S N 0.546 116.349 115.700 0.172 0.000 2.365 84 S HA -0.138 4.333 4.470 0.001 0.000 0.225 84 S C 1.834 176.601 174.600 0.278 0.000 1.039 84 S CA 1.582 59.928 58.200 0.243 0.000 1.033 84 S CB -0.256 63.139 63.200 0.325 0.000 0.887 84 S HN 0.319 nan 8.310 nan 0.000 0.447 85 I N 0.369 121.059 120.570 0.201 0.000 2.118 85 I HA -0.280 3.891 4.170 0.001 0.000 0.241 85 I C 2.331 178.560 176.117 0.187 0.000 1.070 85 I CA 1.965 63.370 61.300 0.175 0.000 1.327 85 I CB -0.783 37.265 38.000 0.080 0.000 1.034 85 I HN 0.379 nan 8.210 nan 0.000 0.405 86 H N 1.051 120.156 119.070 0.058 0.000 2.267 86 H HA -0.262 4.295 4.556 0.001 0.000 0.291 86 H C 2.440 177.808 175.328 0.068 0.000 1.094 86 H CA 2.399 58.471 56.048 0.039 0.000 1.227 86 H CB -0.191 29.587 29.762 0.027 0.000 1.351 86 H HN 0.084 nan 8.280 nan 0.000 0.483 87 R N -0.976 119.623 120.500 0.166 0.000 2.091 87 R HA -0.190 4.150 4.340 0.001 0.000 0.238 87 R C 2.238 178.534 176.300 -0.007 0.000 1.136 87 R CA 1.915 58.043 56.100 0.047 0.000 0.959 87 R CB -0.491 29.818 30.300 0.015 0.000 0.856 87 R HN 0.450 nan 8.270 nan 0.000 0.437 88 W N -0.547 120.769 121.300 0.027 0.000 2.418 88 W HA -0.050 4.610 4.660 0.001 0.000 0.292 88 W C 2.741 179.248 176.519 -0.021 0.000 1.213 88 W CA 1.153 58.506 57.345 0.013 0.000 1.283 88 W CB -0.264 29.210 29.460 0.024 0.000 1.119 88 W HN 0.076 nan 8.180 nan 0.000 0.542 89 S N -0.168 115.650 115.700 0.196 0.000 2.428 89 S HA -0.102 4.369 4.470 0.001 0.000 0.230 89 S C 1.951 176.540 174.600 -0.018 0.000 1.014 89 S CA 1.179 59.421 58.200 0.069 0.000 0.957 89 S CB -0.518 62.684 63.200 0.003 0.000 0.784 89 S HN 0.168 nan 8.310 nan 0.000 0.499 90 A N 0.894 123.662 122.820 -0.087 0.000 1.873 90 A HA -0.105 4.215 4.320 0.001 0.000 0.218 90 A C 2.429 179.995 177.584 -0.031 0.000 1.193 90 A CA 2.350 54.327 52.037 -0.100 0.000 0.629 90 A CB -1.321 17.617 19.000 -0.103 0.000 0.826 90 A HN 0.547 nan 8.150 nan 0.000 0.447 91 S N -0.731 114.967 115.700 -0.005 0.000 2.383 91 S HA -0.114 4.357 4.470 0.001 0.000 0.227 91 S C 2.008 176.640 174.600 0.053 0.000 1.026 91 S CA 1.610 59.817 58.200 0.011 0.000 0.981 91 S CB -0.306 62.892 63.200 -0.004 0.000 0.818 91 S HN 0.485 nan 8.310 nan 0.000 0.472 92 M N 0.457 120.113 119.600 0.095 0.000 2.229 92 M HA 0.047 4.528 4.480 0.001 0.000 0.264 92 M C 2.076 178.391 176.300 0.025 0.000 1.063 92 M CA 1.192 56.537 55.300 0.076 0.000 1.114 92 M CB -1.247 31.408 32.600 0.091 0.000 1.387 92 M HN 0.370 nan 8.290 nan 0.000 0.420 93 M N 0.051 119.657 119.600 0.010 0.000 2.064 93 M HA -0.156 4.325 4.480 0.001 0.000 0.260 93 M C 2.121 178.410 176.300 -0.019 0.000 1.073 93 M CA 1.554 56.852 55.300 -0.004 0.000 1.124 93 M CB -0.124 32.481 32.600 0.008 0.000 1.326 93 M HN 0.034 nan 8.290 nan 0.000 0.410 94 V N 1.083 120.985 119.914 -0.020 0.000 2.370 94 V HA -0.330 3.791 4.120 0.001 0.000 0.252 94 V C 2.312 178.379 176.094 -0.045 0.000 1.068 94 V CA 1.978 64.256 62.300 -0.036 0.000 1.061 94 V CB -0.808 30.992 31.823 -0.038 0.000 0.656 94 V HN 0.551 nan 8.190 nan 0.000 0.455 95 L N -1.363 119.846 121.223 -0.024 0.000 2.056 95 L HA -0.087 4.254 4.340 0.001 0.000 0.202 95 L C 2.515 179.359 176.870 -0.043 0.000 1.086 95 L CA 1.292 56.115 54.840 -0.029 0.000 0.758 95 L CB -0.251 41.814 42.059 0.011 0.000 0.912 95 L HN 0.190 nan 8.230 nan 0.000 0.446 96 M N -0.178 119.411 119.600 -0.019 0.000 2.252 96 M HA -0.312 4.168 4.480 0.001 0.000 0.255 96 M C 2.118 178.399 176.300 -0.032 0.000 1.085 96 M CA 2.090 57.380 55.300 -0.018 0.000 1.059 96 M CB -1.255 31.335 32.600 -0.017 0.000 1.375 96 M HN 0.541 nan 8.290 nan 0.000 0.409 97 M N -0.404 119.162 119.600 -0.057 0.000 2.098 97 M HA -0.133 4.348 4.480 0.001 0.000 0.262 97 M C 2.018 178.261 176.300 -0.095 0.000 1.072 97 M CA 1.640 56.905 55.300 -0.059 0.000 1.133 97 M CB -0.368 32.182 32.600 -0.083 0.000 1.344 97 M HN 0.115 nan 8.290 nan 0.000 0.414 98 I N 1.141 121.600 120.570 -0.185 0.000 2.143 98 I HA -0.372 3.799 4.170 0.001 0.000 0.245 98 I C 2.542 178.296 176.117 -0.604 0.000 1.068 98 I CA 1.676 62.737 61.300 -0.399 0.000 1.326 98 I CB -0.892 36.869 38.000 -0.397 0.000 1.028 98 I HN 0.489 nan 8.210 nan 0.000 0.412 99 L N -0.086 120.954 121.223 -0.306 0.000 1.989 99 L HA -0.296 4.044 4.340 0.001 0.000 0.211 99 L C 2.750 179.630 176.870 0.018 0.000 1.071 99 L CA 2.325 57.088 54.840 -0.128 0.000 0.749 99 L CB -1.144 40.939 42.059 0.040 0.000 0.890 99 L HN 0.434 nan 8.230 nan 0.000 0.431 100 H N -0.364 118.675 119.070 -0.051 0.000 2.319 100 H HA -0.161 4.396 4.556 0.001 0.000 0.299 100 H C 2.127 177.462 175.328 0.011 0.000 1.092 100 H CA 2.152 58.207 56.048 0.012 0.000 1.302 100 H CB -0.105 29.673 29.762 0.026 0.000 1.373 100 H HN 0.002 nan 8.280 nan 0.000 0.497 101 V N 1.084 120.950 119.914 -0.079 0.000 2.218 101 V HA -0.382 3.739 4.120 0.001 0.000 0.251 101 V C 2.243 178.409 176.094 0.120 0.000 1.057 101 V CA 2.348 64.585 62.300 -0.105 0.000 1.022 101 V CB -1.171 30.548 31.823 -0.173 0.000 0.645 101 V HN 0.525 nan 8.190 nan 0.000 0.451 102 F N 0.591 120.580 119.950 0.064 0.000 2.054 102 F HA -0.412 4.116 4.527 0.001 0.000 0.294 102 F C 2.769 178.605 175.800 0.059 0.000 1.126 102 F CA 2.184 60.239 58.000 0.092 0.000 1.226 102 F CB -0.798 38.252 39.000 0.083 0.000 0.947 102 F HN 0.188 nan 8.300 nan 0.000 0.509 103 R N 1.496 122.114 120.500 0.197 0.000 2.091 103 R HA -0.127 4.213 4.340 0.001 0.000 0.238 103 R C 1.737 178.017 176.300 -0.034 0.000 1.136 103 R CA 1.858 57.963 56.100 0.007 0.000 0.959 103 R CB -1.458 28.798 30.300 -0.073 0.000 0.856 103 R HN 0.245 nan 8.270 nan 0.000 0.437 104 V N 0.561 120.460 119.914 -0.024 0.000 2.214 104 V HA -0.298 3.823 4.120 0.001 0.000 0.247 104 V C 2.115 178.339 176.094 0.216 0.000 1.051 104 V CA 2.316 64.674 62.300 0.096 0.000 1.003 104 V CB -0.898 30.979 31.823 0.090 0.000 0.635 104 V HN 0.425 nan 8.190 nan 0.000 0.447 105 Y N 0.835 121.190 120.300 0.091 0.000 2.096 105 Y HA -0.233 4.317 4.550 0.001 0.000 0.278 105 Y C 1.716 177.653 175.900 0.063 0.000 1.192 105 Y CA 1.846 59.924 58.100 -0.037 0.000 1.143 105 Y CB -0.336 38.114 38.460 -0.017 0.000 0.963 105 Y HN 0.276 nan 8.280 nan 0.000 0.505 106 L N -0.644 120.579 121.223 -0.000 0.000 2.805 106 L HA 0.200 4.541 4.340 0.001 0.000 0.237 106 L C 0.997 177.807 176.870 -0.099 0.000 1.252 106 L CA 0.433 55.173 54.840 -0.166 0.000 1.064 106 L CB -0.198 41.809 42.059 -0.086 0.000 1.361 106 L HN -0.005 nan 8.230 nan 0.000 0.474 107 T N -0.535 114.003 114.554 -0.026 0.000 3.087 107 T HA 0.154 4.505 4.350 0.001 0.000 0.283 107 T C 1.308 176.065 174.700 0.095 0.000 0.956 107 T CA 0.307 62.431 62.100 0.040 0.000 0.894 107 T CB 0.408 69.305 68.868 0.047 0.000 1.160 107 T HN 0.514 nan 8.240 nan 0.000 0.532 108 G N 1.440 110.324 108.800 0.140 0.000 2.424 108 G HA2 -0.238 3.723 3.960 0.001 0.000 0.290 108 G HA3 -0.238 3.723 3.960 0.001 0.000 0.290 108 G C 1.114 176.132 174.900 0.197 0.000 0.912 108 G CA 0.381 45.654 45.100 0.287 0.000 1.142 108 G HN 0.612 nan 8.290 nan 0.000 0.501 109 G N 0.181 109.199 108.800 0.364 0.000 2.509 109 G HA2 0.078 4.039 3.960 0.001 0.000 0.218 109 G HA3 0.078 4.039 3.960 0.001 0.000 0.218 109 G C 1.166 176.280 174.900 0.358 0.000 1.124 109 G CA 0.777 46.059 45.100 0.304 0.000 0.776 109 G HN 1.100 nan 8.290 nan 0.000 0.547 110 F N -0.468 119.534 119.950 0.088 0.000 2.696 110 F HA 0.570 5.098 4.527 0.001 0.000 0.296 110 F C 0.489 176.271 175.800 -0.031 0.000 1.181 110 F CA -0.740 57.301 58.000 0.069 0.000 1.411 110 F CB 0.124 39.034 39.000 -0.150 0.000 1.014 110 F HN -0.212 nan 8.300 nan 0.000 0.512 111 K N 1.647 121.810 120.400 -0.394 0.000 2.259 111 K HA 0.191 4.512 4.320 0.001 0.000 0.249 111 K C 0.621 177.079 176.600 -0.236 0.000 0.942 111 K CA -0.944 55.002 56.287 -0.569 0.000 0.816 111 K CB 2.071 34.135 32.500 -0.726 0.000 1.155 111 K HN 0.049 nan 8.250 nan 0.000 0.428 112 K N 1.767 122.045 120.400 -0.203 0.000 2.387 112 K HA -0.294 4.026 4.320 0.001 0.000 0.175 112 K C -1.284 175.285 176.600 -0.052 0.000 0.685 112 K CA 2.808 59.034 56.287 -0.101 0.000 0.957 112 K CB -1.538 30.912 32.500 -0.083 0.000 0.476 112 K HN 0.444 nan 8.250 nan 0.000 0.940 113 P HA -0.200 nan 4.420 nan 0.000 0.219 113 P C 0.389 177.701 177.300 0.019 0.000 1.158 113 P CA 2.140 65.237 63.100 -0.005 0.000 0.895 113 P CB -0.409 31.292 31.700 0.002 0.000 0.792 114 R N 0.607 121.128 120.500 0.036 0.000 2.500 114 R HA -0.056 4.285 4.340 0.001 0.000 0.212 114 R C 1.835 178.216 176.300 0.135 0.000 1.330 114 R CA 0.318 56.468 56.100 0.083 0.000 1.262 114 R CB -0.825 29.542 30.300 0.112 0.000 0.998 114 R HN 0.430 nan 8.270 nan 0.000 0.484 115 E N 0.637 120.899 120.200 0.103 0.000 2.265 115 E HA -0.196 4.155 4.350 0.001 0.000 0.196 115 E C 1.433 178.179 176.600 0.244 0.000 0.996 115 E CA 0.864 57.369 56.400 0.174 0.000 0.832 115 E CB -0.230 29.535 29.700 0.109 0.000 0.756 115 E HN 0.439 nan 8.360 nan 0.000 0.491 116 L N 1.029 122.357 121.223 0.176 0.000 2.093 116 L HA -0.115 4.226 4.340 0.001 0.000 0.208 116 L C 2.368 179.355 176.870 0.196 0.000 1.085 116 L CA 1.666 56.607 54.840 0.168 0.000 0.755 116 L CB -0.700 41.426 42.059 0.112 0.000 0.904 116 L HN 0.173 nan 8.230 nan 0.000 0.435 117 T N -0.746 113.913 114.554 0.175 0.000 2.569 117 T HA -0.270 4.080 4.350 0.001 0.000 0.263 117 T C 1.455 176.308 174.700 0.255 0.000 1.074 117 T CA 1.606 63.776 62.100 0.117 0.000 1.176 117 T CB -0.507 68.383 68.868 0.037 0.000 0.863 117 T HN 0.482 nan 8.240 nan 0.000 0.410 118 W N 2.599 123.995 121.300 0.160 0.000 2.283 118 W HA -0.279 4.382 4.660 0.001 0.000 0.335 118 W C 1.904 178.519 176.519 0.161 0.000 1.313 118 W CA 1.599 59.057 57.345 0.189 0.000 1.263 118 W CB -0.902 28.697 29.460 0.231 0.000 1.141 118 W HN 0.190 nan 8.180 nan 0.000 0.468 119 I N 1.611 122.434 120.570 0.421 0.000 2.121 119 I HA -0.439 3.731 4.170 0.001 0.000 0.243 119 I C 2.739 178.910 176.117 0.090 0.000 1.047 119 I CA 2.648 64.079 61.300 0.219 0.000 1.308 119 I CB -1.916 36.220 38.000 0.227 0.000 1.015 119 I HN 0.152 nan 8.210 nan 0.000 0.410 120 S N 1.385 117.192 115.700 0.178 0.000 2.353 120 S HA -0.163 4.307 4.470 0.001 0.000 0.222 120 S C 2.299 176.933 174.600 0.057 0.000 1.035 120 S CA 1.502 59.827 58.200 0.209 0.000 1.025 120 S CB -1.465 61.926 63.200 0.319 0.000 0.902 120 S HN 0.494 nan 8.310 nan 0.000 0.440 121 G N 1.234 110.115 108.800 0.135 0.000 2.597 121 G HA2 -0.241 3.719 3.960 0.001 0.000 0.222 121 G HA3 -0.241 3.719 3.960 0.001 0.000 0.222 121 G C 1.438 176.165 174.900 -0.289 0.000 1.135 121 G CA 1.531 46.555 45.100 -0.127 0.000 0.759 121 G HN 0.606 nan 8.290 nan 0.000 0.595 122 V N 0.134 119.858 119.914 -0.317 0.000 2.871 122 V HA 0.053 4.173 4.120 0.001 0.000 0.256 122 V C 2.574 178.518 176.094 -0.250 0.000 1.082 122 V CA 1.031 63.139 62.300 -0.321 0.000 1.105 122 V CB 0.009 31.655 31.823 -0.296 0.000 0.713 122 V HN 0.327 nan 8.190 nan 0.000 0.473 123 I N -0.613 119.806 120.570 -0.251 0.000 2.716 123 I HA -0.099 4.072 4.170 0.001 0.000 0.259 123 I C 2.105 178.004 176.117 -0.363 0.000 1.172 123 I CA 1.146 62.234 61.300 -0.353 0.000 1.478 123 I CB -0.143 37.496 38.000 -0.601 0.000 1.104 123 I HN 0.195 nan 8.210 nan 0.000 0.439 124 L N 0.019 121.055 121.223 -0.311 0.000 1.994 124 L HA -0.239 4.102 4.340 0.001 0.000 0.208 124 L C 2.814 179.553 176.870 -0.218 0.000 1.071 124 L CA 1.412 56.084 54.840 -0.279 0.000 0.745 124 L CB -0.870 40.994 42.059 -0.325 0.000 0.892 124 L HN 0.271 nan 8.230 nan 0.000 0.431 125 A N 0.154 122.842 122.820 -0.220 0.000 1.873 125 A HA -0.296 4.025 4.320 0.001 0.000 0.219 125 A C 2.280 179.775 177.584 -0.148 0.000 1.269 125 A CA 2.881 54.810 52.037 -0.179 0.000 0.671 125 A CB -1.324 17.551 19.000 -0.207 0.000 0.842 125 A HN 0.222 nan 8.150 nan 0.000 0.460 126 V N -0.027 119.785 119.914 -0.169 0.000 2.332 126 V HA -0.303 3.817 4.120 0.001 0.000 0.248 126 V C 2.443 178.456 176.094 -0.135 0.000 1.055 126 V CA 2.154 64.367 62.300 -0.144 0.000 1.038 126 V CB -0.754 30.977 31.823 -0.155 0.000 0.651 126 V HN 0.578 nan 8.190 nan 0.000 0.450 127 I N 0.068 120.537 120.570 -0.168 0.000 2.226 127 I HA -0.252 3.919 4.170 0.001 0.000 0.245 127 I C 2.564 178.671 176.117 -0.017 0.000 1.100 127 I CA 1.952 63.162 61.300 -0.151 0.000 1.374 127 I CB -0.550 37.348 38.000 -0.170 0.000 1.057 127 I HN 0.380 nan 8.210 nan 0.000 0.413 128 T N 0.315 114.892 114.554 0.038 0.000 2.652 128 T HA -0.168 4.182 4.350 0.001 0.000 0.267 128 T C 1.964 176.726 174.700 0.103 0.000 1.039 128 T CA 1.294 63.480 62.100 0.144 0.000 1.153 128 T CB -0.517 68.373 68.868 0.036 0.000 0.863 128 T HN 0.114 nan 8.240 nan 0.000 0.428 129 V N 1.847 121.768 119.914 0.011 0.000 2.568 129 V HA -0.185 3.936 4.120 0.001 0.000 0.253 129 V C 2.549 178.654 176.094 0.019 0.000 1.072 129 V CA 1.963 64.262 62.300 -0.001 0.000 1.084 129 V CB -0.700 31.099 31.823 -0.040 0.000 0.676 129 V HN 0.529 nan 8.190 nan 0.000 0.469 130 S N -1.185 114.512 115.700 -0.004 0.000 2.421 130 S HA 0.022 4.492 4.470 0.001 0.000 0.224 130 S C 1.650 176.265 174.600 0.026 0.000 1.035 130 S CA 0.565 58.744 58.200 -0.035 0.000 0.953 130 S CB -0.378 62.738 63.200 -0.140 0.000 0.810 130 S HN 0.484 nan 8.310 nan 0.000 0.497 131 F N 2.723 122.686 119.950 0.022 0.000 2.025 131 F HA -0.196 4.332 4.527 0.001 0.000 0.297 131 F C 2.839 178.751 175.800 0.187 0.000 1.171 131 F CA 1.477 59.513 58.000 0.060 0.000 1.204 131 F CB -1.325 37.675 39.000 -0.001 0.000 0.948 131 F HN 0.336 nan 8.300 nan 0.000 0.512 132 G N 0.377 109.365 108.800 0.315 0.000 3.364 132 G HA2 -0.426 3.535 3.960 0.001 0.000 0.282 132 G HA3 -0.426 3.535 3.960 0.001 0.000 0.282 132 G C 1.563 176.553 174.900 0.149 0.000 1.007 132 G CA 2.229 47.429 45.100 0.166 0.000 0.817 132 G HN 0.317 nan 8.290 nan 0.000 1.152 133 V N 1.887 121.861 119.914 0.101 0.000 2.252 133 V HA -0.247 3.874 4.120 0.001 0.000 0.249 133 V C 3.405 179.691 176.094 0.320 0.000 1.056 133 V CA 3.374 65.755 62.300 0.136 0.000 1.022 133 V CB -1.335 30.564 31.823 0.126 0.000 0.641 133 V HN 0.891 nan 8.190 nan 0.000 0.445 134 T N -1.098 113.654 114.554 0.329 0.000 2.635 134 T HA -0.190 4.161 4.350 0.001 0.000 0.267 134 T C 1.977 176.895 174.700 0.363 0.000 1.040 134 T CA 1.859 64.237 62.100 0.462 0.000 1.156 134 T CB -1.228 67.822 68.868 0.303 0.000 0.863 134 T HN 0.502 nan 8.240 nan 0.000 0.430 135 G N 0.176 109.131 108.800 0.260 0.000 2.480 135 G HA2 -0.271 3.689 3.960 0.001 0.000 0.216 135 G HA3 -0.271 3.689 3.960 0.001 0.000 0.216 135 G C 1.327 176.273 174.900 0.076 0.000 1.200 135 G CA 0.934 45.905 45.100 -0.214 0.000 0.782 135 G HN 0.517 nan 8.290 nan 0.000 0.554 136 Y N 2.221 122.552 120.300 0.052 0.000 2.265 136 Y HA -0.286 4.264 4.550 0.001 0.000 0.280 136 Y C 2.852 178.795 175.900 0.070 0.000 1.222 136 Y CA 1.648 59.786 58.100 0.062 0.000 1.226 136 Y CB -0.156 38.352 38.460 0.080 0.000 0.968 136 Y HN 0.334 nan 8.280 nan 0.000 0.540 137 S N -1.979 113.852 115.700 0.217 0.000 2.578 137 S HA 0.138 4.608 4.470 0.001 0.000 0.231 137 S C 1.417 176.153 174.600 0.226 0.000 0.994 137 S CA -0.079 58.177 58.200 0.092 0.000 0.956 137 S CB -0.641 62.570 63.200 0.019 0.000 0.870 137 S HN 0.372 nan 8.310 nan 0.000 0.494 138 L N 0.680 122.005 121.223 0.171 0.000 2.275 138 L HA 0.117 4.458 4.340 0.001 0.000 0.215 138 L C -1.105 175.945 176.870 0.299 0.000 1.119 138 L CA 0.629 55.589 54.840 0.200 0.000 0.790 138 L CB -1.452 40.526 42.059 -0.134 0.000 0.919 138 L HN 0.277 nan 8.230 nan 0.000 0.443 139 P HA -0.173 nan 4.420 nan 0.000 0.236 139 P C 0.199 177.786 177.300 0.478 0.000 1.177 139 P CA 0.366 63.642 63.100 0.292 0.000 0.773 139 P CB 0.016 31.802 31.700 0.144 0.000 0.878 140 W N 1.631 123.004 121.300 0.122 0.000 6.170 140 W HA -0.177 4.484 4.660 0.001 0.000 0.394 140 W C -0.702 175.874 176.519 0.095 0.000 1.480 140 W CA 0.893 58.302 57.345 0.107 0.000 1.027 140 W CB -1.278 28.247 29.460 0.109 0.000 2.638 140 W HN 0.175 nan 8.180 nan 0.000 1.547 141 D N -0.299 120.188 120.400 0.145 0.000 2.478 141 D HA 0.159 4.800 4.640 0.001 0.000 0.263 141 D C 1.081 177.318 176.300 -0.105 0.000 1.153 141 D CA -0.028 53.991 54.000 0.031 0.000 1.038 141 D CB 0.211 41.120 40.800 0.182 0.000 1.120 141 D HN -0.048 nan 8.370 nan 0.000 0.564 142 Q N -0.156 119.615 119.800 -0.049 0.000 2.012 142 Q HA -0.151 4.189 4.340 0.001 0.000 0.211 142 Q C 1.846 177.940 176.000 0.156 0.000 1.009 142 Q CA 1.817 57.662 55.803 0.070 0.000 0.866 142 Q CB -1.032 27.752 28.738 0.076 0.000 0.945 142 Q HN 0.464 nan 8.270 nan 0.000 0.414 143 V N -0.559 119.383 119.914 0.047 0.000 2.759 143 V HA -0.129 3.991 4.120 0.001 0.000 0.256 143 V C 1.700 177.754 176.094 -0.067 0.000 1.080 143 V CA 1.889 64.209 62.300 0.033 0.000 1.101 143 V CB -0.376 31.406 31.823 -0.067 0.000 0.698 143 V HN 0.553 nan 8.190 nan 0.000 0.477 144 G N -2.337 106.349 108.800 -0.191 0.000 2.608 144 G HA2 -0.188 3.772 3.960 0.001 0.000 0.210 144 G HA3 -0.188 3.772 3.960 0.001 0.000 0.210 144 G C 1.371 176.082 174.900 -0.315 0.000 1.139 144 G CA 0.532 45.452 45.100 -0.300 0.000 0.812 144 G HN 0.559 nan 8.290 nan 0.000 0.529 145 Y N 0.070 120.014 120.300 -0.594 0.000 2.439 145 Y HA -0.025 4.525 4.550 0.001 0.000 0.292 145 Y C 2.039 177.433 175.900 -0.843 0.000 1.130 145 Y CA 1.038 58.545 58.100 -0.988 0.000 1.254 145 Y CB 0.033 37.764 38.460 -1.216 0.000 1.000 145 Y HN 0.268 nan 8.280 nan 0.000 0.554 146 W N -0.431 120.769 121.300 -0.167 0.000 2.523 146 W HA 0.132 4.793 4.660 0.001 0.000 0.278 146 W C 2.589 178.997 176.519 -0.184 0.000 1.236 146 W CA 1.221 58.459 57.345 -0.179 0.000 1.306 146 W CB -0.810 28.635 29.460 -0.024 0.000 1.101 146 W HN 0.057 nan 8.180 nan 0.000 0.577 147 A N 0.926 123.777 122.820 0.051 0.000 1.849 147 A HA -0.283 4.037 4.320 0.001 0.000 0.217 147 A C 2.043 179.592 177.584 -0.059 0.000 1.202 147 A CA 3.285 55.370 52.037 0.081 0.000 0.629 147 A CB -1.424 17.724 19.000 0.248 0.000 0.834 147 A HN 0.158 nan 8.150 nan 0.000 0.447 148 V N -0.726 119.052 119.914 -0.227 0.000 2.317 148 V HA -0.361 3.759 4.120 0.001 0.000 0.251 148 V C 2.353 178.277 176.094 -0.283 0.000 1.065 148 V CA 2.765 64.877 62.300 -0.313 0.000 1.049 148 V CB -1.166 30.323 31.823 -0.555 0.000 0.651 148 V HN 0.590 nan 8.190 nan 0.000 0.450 149 K N 0.320 120.457 120.400 -0.439 0.000 1.985 149 K HA -0.105 4.215 4.320 0.001 0.000 0.210 149 K C 1.951 178.512 176.600 -0.065 0.000 1.047 149 K CA 2.031 58.131 56.287 -0.311 0.000 0.932 149 K CB -0.403 31.820 32.500 -0.462 0.000 0.716 149 K HN 0.496 nan 8.250 nan 0.000 0.439 150 I N 0.194 120.777 120.570 0.022 0.000 2.032 150 I HA -0.334 3.837 4.170 0.001 0.000 0.231 150 I C 2.176 178.317 176.117 0.040 0.000 1.035 150 I CA 1.658 62.989 61.300 0.052 0.000 1.312 150 I CB -0.681 37.367 38.000 0.080 0.000 1.041 150 I HN 0.148 nan 8.210 nan 0.000 0.390 151 V N -0.120 119.825 119.914 0.051 0.000 2.764 151 V HA -0.275 3.846 4.120 0.001 0.000 0.261 151 V C 2.354 178.492 176.094 0.074 0.000 1.108 151 V CA 2.473 64.813 62.300 0.067 0.000 1.129 151 V CB -0.637 31.244 31.823 0.097 0.000 0.701 151 V HN 0.631 nan 8.190 nan 0.000 0.495 152 S N 0.051 115.784 115.700 0.055 0.000 2.478 152 S HA 0.157 4.628 4.470 0.001 0.000 0.222 152 S C 1.974 176.602 174.600 0.047 0.000 1.008 152 S CA 0.813 59.056 58.200 0.072 0.000 0.928 152 S CB -0.417 62.827 63.200 0.074 0.000 0.781 152 S HN 0.804 nan 8.310 nan 0.000 0.518 153 G N 0.978 109.798 108.800 0.033 0.000 2.625 153 G HA2 0.012 3.973 3.960 0.001 0.000 0.214 153 G HA3 0.012 3.973 3.960 0.001 0.000 0.214 153 G C 1.191 176.110 174.900 0.032 0.000 1.132 153 G CA 0.815 45.934 45.100 0.032 0.000 0.782 153 G HN 0.457 nan 8.290 nan 0.000 0.538 154 V N 1.263 121.198 119.914 0.034 0.000 2.300 154 V HA -0.023 4.098 4.120 0.001 0.000 0.241 154 V C 0.483 176.592 176.094 0.025 0.000 1.034 154 V CA 1.445 63.762 62.300 0.029 0.000 1.021 154 V CB -0.880 30.961 31.823 0.029 0.000 0.662 154 V HN 0.152 nan 8.190 nan 0.000 0.458 155 P HA -0.265 nan 4.420 nan 0.000 0.222 155 P C 1.483 178.796 177.300 0.021 0.000 1.154 155 P CA 1.785 64.898 63.100 0.022 0.000 0.874 155 P CB -0.003 31.712 31.700 0.026 0.000 0.787 156 E N -1.539 118.676 120.200 0.024 0.000 2.265 156 E HA -0.126 4.224 4.350 0.001 0.000 0.196 156 E C 2.011 178.622 176.600 0.019 0.000 0.996 156 E CA 0.772 57.185 56.400 0.022 0.000 0.832 156 E CB -0.412 29.302 29.700 0.024 0.000 0.756 156 E HN 0.182 nan 8.360 nan 0.000 0.491 157 A N 1.048 123.879 122.820 0.018 0.000 1.917 157 A HA -0.162 4.158 4.320 0.001 0.000 0.219 157 A C 1.213 178.805 177.584 0.014 0.000 1.182 157 A CA 0.733 52.779 52.037 0.016 0.000 0.633 157 A CB -0.504 18.505 19.000 0.015 0.000 0.819 157 A HN 0.177 nan 8.150 nan 0.000 0.448 158 I N 0.648 121.226 120.570 0.014 0.000 2.683 158 I HA -0.013 4.158 4.170 0.001 0.000 0.286 158 I C -1.342 174.783 176.117 0.013 0.000 1.175 158 I CA -1.129 60.179 61.300 0.012 0.000 1.429 158 I CB 0.997 39.004 38.000 0.012 0.000 1.371 158 I HN 0.140 nan 8.210 nan 0.000 0.569 159 P HA -0.132 nan 4.420 nan 0.000 0.214 159 P C 1.399 178.706 177.300 0.011 0.000 1.162 159 P CA 1.017 64.124 63.100 0.011 0.000 0.879 159 P CB 0.259 31.966 31.700 0.010 0.000 0.786 160 V N -1.544 118.377 119.914 0.011 0.000 2.795 160 V HA -0.054 4.067 4.120 0.001 0.000 0.243 160 V C 2.197 178.298 176.094 0.012 0.000 1.069 160 V CA 1.214 63.521 62.300 0.011 0.000 1.089 160 V CB -0.754 31.075 31.823 0.010 0.000 0.756 160 V HN -0.054 nan 8.190 nan 0.000 0.471 161 V N -0.807 119.114 119.914 0.012 0.000 2.693 161 V HA 0.519 4.639 4.120 0.001 0.000 0.223 161 V C 2.271 178.374 176.094 0.014 0.000 1.131 161 V CA 1.206 63.513 62.300 0.012 0.000 1.177 161 V CB -1.315 30.515 31.823 0.011 0.000 0.852 161 V HN 0.491 nan 8.190 nan 0.000 0.507 162 G N 0.331 109.140 108.800 0.014 0.000 3.776 162 G HA2 -0.425 3.536 3.960 0.001 0.000 0.306 162 G HA3 -0.425 3.536 3.960 0.001 0.000 0.306 162 G C 1.390 176.302 174.900 0.019 0.000 2.000 162 G CA 2.392 47.502 45.100 0.016 0.000 2.201 162 G HN 0.782 nan 8.290 nan 0.000 0.893 163 V N 1.882 121.807 119.914 0.019 0.000 2.214 163 V HA -0.172 3.949 4.120 0.001 0.000 0.247 163 V C 2.748 178.855 176.094 0.022 0.000 1.051 163 V CA 2.712 65.025 62.300 0.021 0.000 1.003 163 V CB -0.505 31.330 31.823 0.020 0.000 0.635 163 V HN 0.630 nan 8.190 nan 0.000 0.447 164 L N -0.268 120.967 121.223 0.020 0.000 2.034 164 L HA -0.270 4.071 4.340 0.001 0.000 0.217 164 L C 2.386 179.269 176.870 0.022 0.000 1.077 164 L CA 2.675 57.526 54.840 0.020 0.000 0.769 164 L CB -0.803 41.266 42.059 0.017 0.000 0.890 164 L HN 0.364 nan 8.230 nan 0.000 0.435 165 I N -0.240 120.342 120.570 0.020 0.000 2.151 165 I HA -0.345 3.826 4.170 0.001 0.000 0.243 165 I C 2.628 178.762 176.117 0.029 0.000 1.080 165 I CA 1.695 63.007 61.300 0.021 0.000 1.339 165 I CB -0.423 37.587 38.000 0.017 0.000 1.039 165 I HN 0.305 nan 8.210 nan 0.000 0.409 166 S N 0.481 116.200 115.700 0.032 0.000 2.383 166 S HA -0.215 4.255 4.470 0.001 0.000 0.229 166 S C 1.437 176.066 174.600 0.049 0.000 1.030 166 S CA 1.725 59.950 58.200 0.042 0.000 1.002 166 S CB -0.374 62.849 63.200 0.038 0.000 0.829 166 S HN 0.456 nan 8.310 nan 0.000 0.467 167 D N 1.268 121.692 120.400 0.041 0.000 2.178 167 D HA -0.020 4.621 4.640 0.001 0.000 0.202 167 D C 1.766 178.096 176.300 0.049 0.000 0.974 167 D CA 0.596 54.622 54.000 0.043 0.000 0.841 167 D CB -0.307 40.513 40.800 0.034 0.000 0.953 167 D HN 0.301 nan 8.370 nan 0.000 0.478 168 L N 0.138 121.386 121.223 0.043 0.000 2.005 168 L HA -0.116 4.224 4.340 0.001 0.000 0.207 168 L C 2.405 179.309 176.870 0.056 0.000 1.072 168 L CA 0.609 55.474 54.840 0.042 0.000 0.744 168 L CB -0.406 41.670 42.059 0.028 0.000 0.895 168 L HN 0.105 nan 8.230 nan 0.000 0.433 169 L N 0.492 121.750 121.223 0.059 0.000 2.103 169 L HA -0.262 4.079 4.340 0.001 0.000 0.215 169 L C 2.531 179.504 176.870 0.173 0.000 1.080 169 L CA 2.448 57.340 54.840 0.088 0.000 0.764 169 L CB -0.510 41.605 42.059 0.093 0.000 0.890 169 L HN 0.561 nan 8.230 nan 0.000 0.435 170 R N -2.447 118.140 120.500 0.145 0.000 2.544 170 R HA 0.236 4.577 4.340 0.001 0.000 0.303 170 R C 1.224 177.592 176.300 0.114 0.000 0.939 170 R CA 0.743 56.941 56.100 0.162 0.000 1.102 170 R CB 0.170 30.539 30.300 0.115 0.000 1.440 170 R HN 0.101 nan 8.270 nan 0.000 0.532 171 G N -0.084 108.770 108.800 0.090 0.000 2.148 171 G HA2 -0.153 3.808 3.960 0.001 0.000 0.254 171 G HA3 -0.153 3.808 3.960 0.001 0.000 0.254 171 G C 0.257 175.188 174.900 0.053 0.000 0.981 171 G CA 0.214 45.355 45.100 0.069 0.000 0.670 171 G HN 0.929 nan 8.290 nan 0.000 0.528 172 G N -2.031 106.800 108.800 0.051 0.000 2.500 172 G HA2 0.648 4.609 3.960 0.001 0.000 0.299 172 G HA3 0.648 4.609 3.960 0.001 0.000 0.299 172 G C 0.764 175.687 174.900 0.039 0.000 1.242 172 G CA 0.674 45.798 45.100 0.040 0.000 0.859 172 G HN 0.933 nan 8.290 nan 0.000 0.481 173 S N -0.483 115.238 115.700 0.034 0.000 2.425 173 S HA 0.240 4.711 4.470 0.001 0.000 0.225 173 S C 1.139 175.758 174.600 0.031 0.000 1.024 173 S CA 1.031 59.250 58.200 0.031 0.000 0.951 173 S CB -0.091 63.126 63.200 0.028 0.000 0.796 173 S HN 1.343 nan 8.310 nan 0.000 0.498 174 S N 0.992 116.711 115.700 0.032 0.000 2.513 174 S HA 0.656 5.127 4.470 0.001 0.000 0.299 174 S C -0.359 174.258 174.600 0.028 0.000 1.087 174 S CA -0.889 57.327 58.200 0.026 0.000 1.012 174 S CB 1.592 64.813 63.200 0.035 0.000 1.044 174 S HN 0.018 nan 8.310 nan 0.000 0.485 175 V N 2.531 122.437 119.914 -0.012 0.000 2.720 175 V HA 0.485 4.606 4.120 0.001 0.000 0.307 175 V C 1.119 177.281 176.094 0.113 0.000 1.071 175 V CA 1.738 64.037 62.300 -0.003 0.000 1.199 175 V CB 0.391 32.102 31.823 -0.187 0.000 0.900 175 V HN 1.287 nan 8.190 nan 0.000 0.494 176 G N 3.024 111.933 108.800 0.182 0.000 2.500 176 G HA2 0.343 4.304 3.960 0.001 0.000 0.299 176 G HA3 0.343 4.304 3.960 0.001 0.000 0.299 176 G C -0.027 174.917 174.900 0.073 0.000 1.242 176 G CA 0.281 45.486 45.100 0.176 0.000 0.859 176 G HN 0.454 nan 8.290 nan 0.000 0.481 177 Q N -0.238 119.554 119.800 -0.013 0.000 2.096 177 Q HA 0.008 4.349 4.340 0.001 0.000 0.204 177 Q C 2.685 178.649 176.000 -0.060 0.000 0.982 177 Q CA 3.270 59.007 55.803 -0.110 0.000 0.850 177 Q CB -0.631 28.046 28.738 -0.103 0.000 0.901 177 Q HN 0.844 nan 8.270 nan 0.000 0.422 178 A N -0.621 122.199 122.820 0.001 0.000 1.986 178 A HA -0.238 4.083 4.320 0.001 0.000 0.220 178 A C 2.250 179.873 177.584 0.064 0.000 1.171 178 A CA 2.068 54.123 52.037 0.029 0.000 0.640 178 A CB -1.112 17.915 19.000 0.046 0.000 0.811 178 A HN 0.550 nan 8.150 nan 0.000 0.451 179 T N -0.015 114.585 114.554 0.077 0.000 2.708 179 T HA -0.148 4.202 4.350 0.001 0.000 0.266 179 T C 1.833 176.620 174.700 0.145 0.000 1.037 179 T CA 1.516 63.704 62.100 0.147 0.000 1.146 179 T CB -0.390 68.560 68.868 0.137 0.000 0.865 179 T HN 0.378 nan 8.240 nan 0.000 0.435 180 L N 1.159 122.334 121.223 -0.079 0.000 2.046 180 L HA -0.062 4.279 4.340 0.001 0.000 0.208 180 L C 2.420 179.342 176.870 0.088 0.000 1.077 180 L CA 1.807 56.572 54.840 -0.125 0.000 0.747 180 L CB -1.356 40.303 42.059 -0.667 0.000 0.896 180 L HN 0.164 nan 8.230 nan 0.000 0.432 181 T N -0.197 114.377 114.554 0.033 0.000 2.570 181 T HA -0.291 4.060 4.350 0.001 0.000 0.266 181 T C 2.042 176.863 174.700 0.202 0.000 1.071 181 T CA 2.233 64.396 62.100 0.105 0.000 1.172 181 T CB -0.249 68.646 68.868 0.046 0.000 0.864 181 T HN 0.349 nan 8.240 nan 0.000 0.421 182 R N -0.713 119.907 120.500 0.201 0.000 2.070 182 R HA -0.060 4.280 4.340 0.001 0.000 0.233 182 R C 2.436 178.882 176.300 0.243 0.000 1.137 182 R CA 1.476 57.695 56.100 0.198 0.000 0.945 182 R CB -0.505 29.903 30.300 0.180 0.000 0.845 182 R HN 0.411 nan 8.270 nan 0.000 0.430 183 Y N -0.706 119.682 120.300 0.147 0.000 2.181 183 Y HA -0.336 4.215 4.550 0.001 0.000 0.284 183 Y C 2.128 178.168 175.900 0.234 0.000 1.179 183 Y CA 1.790 59.998 58.100 0.180 0.000 1.179 183 Y CB -0.556 38.026 38.460 0.204 0.000 0.973 183 Y HN 0.207 nan 8.280 nan 0.000 0.519 184 Y N -0.397 120.071 120.300 0.281 0.000 2.133 184 Y HA -0.225 4.325 4.550 0.001 0.000 0.287 184 Y C 2.870 178.909 175.900 0.232 0.000 1.134 184 Y CA 1.544 59.794 58.100 0.250 0.000 1.133 184 Y CB -0.916 37.688 38.460 0.240 0.000 0.987 184 Y HN 0.079 nan 8.280 nan 0.000 0.502 185 S N 0.093 115.904 115.700 0.184 0.000 2.392 185 S HA -0.302 4.169 4.470 0.001 0.000 0.232 185 S C 2.205 176.879 174.600 0.122 0.000 1.041 185 S CA 1.564 59.836 58.200 0.119 0.000 1.026 185 S CB -0.853 62.421 63.200 0.123 0.000 0.845 185 S HN 0.626 nan 8.310 nan 0.000 0.465 186 A N 0.412 123.280 122.820 0.081 0.000 1.845 186 A HA -0.126 4.195 4.320 0.001 0.000 0.215 186 A C 2.051 179.620 177.584 -0.024 0.000 1.195 186 A CA 2.065 54.103 52.037 0.003 0.000 0.616 186 A CB -1.435 17.523 19.000 -0.069 0.000 0.832 186 A HN 0.842 nan 8.150 nan 0.000 0.443 187 H N -0.446 118.592 119.070 -0.054 0.000 2.462 187 H HA -0.034 4.522 4.556 0.001 0.000 0.292 187 H C 1.860 177.204 175.328 0.026 0.000 1.049 187 H CA 2.116 58.168 56.048 0.006 0.000 1.334 187 H CB 0.171 30.010 29.762 0.129 0.000 1.404 187 H HN 0.541 nan 8.280 nan 0.000 0.544 188 T N -3.464 111.080 114.554 -0.016 0.000 2.985 188 T HA 0.063 4.413 4.350 0.001 0.000 0.254 188 T C 1.190 175.933 174.700 0.073 0.000 1.021 188 T CA -0.008 62.053 62.100 -0.064 0.000 0.957 188 T CB -0.056 68.622 68.868 -0.316 0.000 1.047 188 T HN 0.319 nan 8.240 nan 0.000 0.511 189 F N 1.074 121.009 119.950 -0.025 0.000 2.531 189 F HA 0.370 4.897 4.527 0.001 0.000 0.273 189 F C 1.720 177.641 175.800 0.202 0.000 0.960 189 F CA -0.052 58.015 58.000 0.112 0.000 1.207 189 F CB 0.176 39.261 39.000 0.141 0.000 1.012 189 F HN -0.114 nan 8.300 nan 0.000 0.738 190 V N 1.872 121.893 119.914 0.179 0.000 2.223 190 V HA -0.302 3.818 4.120 0.001 0.000 0.244 190 V C 2.323 178.370 176.094 -0.078 0.000 1.045 190 V CA 2.363 64.690 62.300 0.045 0.000 1.000 190 V CB -1.003 30.855 31.823 0.060 0.000 0.635 190 V HN 0.358 nan 8.190 nan 0.000 0.445 191 L N 0.027 121.108 121.223 -0.235 0.000 2.013 191 L HA -0.163 4.177 4.340 0.001 0.000 0.212 191 L C 0.101 176.883 176.870 -0.147 0.000 1.073 191 L CA 2.045 56.578 54.840 -0.512 0.000 0.753 191 L CB -1.937 39.247 42.059 -1.459 0.000 0.890 191 L HN 0.362 nan 8.230 nan 0.000 0.432 192 P HA -0.190 nan 4.420 nan 0.000 0.218 192 P C 1.060 178.347 177.300 -0.022 0.000 1.148 192 P CA 1.504 64.766 63.100 0.270 0.000 0.822 192 P CB -0.058 31.684 31.700 0.069 0.000 0.784 193 W N -0.708 120.568 121.300 -0.042 0.000 2.413 193 W HA 0.000 4.661 4.660 0.001 0.000 0.315 193 W C 2.387 178.892 176.519 -0.023 0.000 1.186 193 W CA 0.276 57.570 57.345 -0.085 0.000 1.326 193 W CB -1.144 28.171 29.460 -0.241 0.000 1.153 193 W HN -0.216 nan 8.180 nan 0.000 0.489 194 L N 0.124 121.470 121.223 0.206 0.000 2.030 194 L HA -0.369 3.972 4.340 0.001 0.000 0.222 194 L C 2.326 179.306 176.870 0.183 0.000 1.082 194 L CA 1.523 56.474 54.840 0.185 0.000 0.785 194 L CB -1.054 41.044 42.059 0.065 0.000 0.895 194 L HN 0.112 nan 8.230 nan 0.000 0.439 195 I N -0.703 119.930 120.570 0.104 0.000 2.361 195 I HA -0.269 3.902 4.170 0.001 0.000 0.251 195 I C 2.572 178.658 176.117 -0.051 0.000 1.133 195 I CA 1.427 62.751 61.300 0.040 0.000 1.413 195 I CB -0.345 37.730 38.000 0.127 0.000 1.073 195 I HN 0.273 nan 8.210 nan 0.000 0.424 196 A N 0.034 122.844 122.820 -0.017 0.000 1.855 196 A HA -0.116 4.205 4.320 0.001 0.000 0.213 196 A C 2.349 179.909 177.584 -0.040 0.000 1.195 196 A CA 1.242 53.238 52.037 -0.068 0.000 0.610 196 A CB -0.950 18.017 19.000 -0.056 0.000 0.837 196 A HN 0.223 nan 8.150 nan 0.000 0.444 197 V N -0.902 119.029 119.914 0.029 0.000 2.278 197 V HA -0.315 3.806 4.120 0.001 0.000 0.251 197 V C 2.365 178.350 176.094 -0.183 0.000 1.062 197 V CA 2.512 64.757 62.300 -0.092 0.000 1.038 197 V CB -0.918 30.834 31.823 -0.119 0.000 0.646 197 V HN 0.585 nan 8.190 nan 0.000 0.447 198 F N -0.936 118.944 119.950 -0.115 0.000 2.293 198 F HA -0.011 4.517 4.527 0.001 0.000 0.297 198 F C 2.355 178.000 175.800 -0.259 0.000 1.089 198 F CA 1.040 58.951 58.000 -0.149 0.000 1.377 198 F CB -0.593 38.328 39.000 -0.130 0.000 1.051 198 F HN 0.082 nan 8.300 nan 0.000 0.511 199 M N -0.549 118.923 119.600 -0.214 0.000 2.346 199 M HA -0.214 4.266 4.480 0.001 0.000 0.263 199 M C 2.179 178.076 176.300 -0.673 0.000 1.064 199 M CA 1.215 56.138 55.300 -0.629 0.000 1.083 199 M CB -0.571 31.573 32.600 -0.760 0.000 1.399 199 M HN 0.252 nan 8.290 nan 0.000 0.435 200 L N 1.011 122.045 121.223 -0.315 0.000 1.973 200 L HA -0.199 4.141 4.340 0.001 0.000 0.208 200 L C 2.400 179.187 176.870 -0.138 0.000 1.073 200 L CA 1.855 56.581 54.840 -0.189 0.000 0.746 200 L CB -0.549 41.447 42.059 -0.105 0.000 0.891 200 L HN 0.329 nan 8.230 nan 0.000 0.433 201 L N -0.817 120.325 121.223 -0.135 0.000 1.991 201 L HA -0.362 3.978 4.340 0.001 0.000 0.221 201 L C 2.558 179.432 176.870 0.006 0.000 1.079 201 L CA 2.238 57.041 54.840 -0.062 0.000 0.778 201 L CB -1.345 40.670 42.059 -0.073 0.000 0.893 201 L HN 0.342 nan 8.230 nan 0.000 0.437 202 H N -0.369 118.623 119.070 -0.130 0.000 2.289 202 H HA -0.221 4.336 4.556 0.001 0.000 0.294 202 H C 2.020 177.385 175.328 0.062 0.000 1.095 202 H CA 2.497 58.501 56.048 -0.073 0.000 1.256 202 H CB -0.093 29.570 29.762 -0.165 0.000 1.359 202 H HN 0.218 nan 8.280 nan 0.000 0.487 203 F N -0.154 119.885 119.950 0.147 0.000 2.186 203 F HA -0.101 4.426 4.527 0.001 0.000 0.299 203 F C 2.485 178.300 175.800 0.026 0.000 1.090 203 F CA 0.624 58.662 58.000 0.063 0.000 1.307 203 F CB -1.182 37.844 39.000 0.043 0.000 1.019 203 F HN 0.171 nan 8.300 nan 0.000 0.489 204 L N -0.714 120.598 121.223 0.149 0.000 2.012 204 L HA -0.262 4.079 4.340 0.001 0.000 0.210 204 L C 2.547 179.459 176.870 0.070 0.000 1.073 204 L CA 1.412 56.305 54.840 0.089 0.000 0.748 204 L CB -0.577 41.507 42.059 0.041 0.000 0.891 204 L HN 0.161 nan 8.230 nan 0.000 0.431 205 M N -0.350 119.283 119.600 0.056 0.000 2.180 205 M HA -0.288 4.193 4.480 0.001 0.000 0.260 205 M C 2.330 178.661 176.300 0.051 0.000 1.071 205 M CA 1.961 57.287 55.300 0.044 0.000 1.096 205 M CB -0.703 31.915 32.600 0.030 0.000 1.276 205 M HN 0.150 nan 8.290 nan 0.000 0.426 206 I N -0.445 120.154 120.570 0.049 0.000 2.161 206 I HA -0.429 3.742 4.170 0.001 0.000 0.246 206 I C 2.665 178.823 176.117 0.067 0.000 1.048 206 I CA 1.854 63.193 61.300 0.066 0.000 1.314 206 I CB -0.974 37.086 38.000 0.099 0.000 1.014 206 I HN 0.452 nan 8.210 nan 0.000 0.418 207 R N 1.284 121.829 120.500 0.075 0.000 2.075 207 R HA -0.210 4.131 4.340 0.001 0.000 0.232 207 R C 2.351 178.677 176.300 0.043 0.000 1.126 207 R CA 1.915 58.047 56.100 0.053 0.000 0.963 207 R CB -0.065 30.267 30.300 0.052 0.000 0.858 207 R HN 0.340 nan 8.270 nan 0.000 0.435 208 K N 0.609 121.035 120.400 0.044 0.000 2.001 208 K HA -0.156 4.165 4.320 0.001 0.000 0.208 208 K C 1.613 178.235 176.600 0.037 0.000 1.048 208 K CA 1.795 58.104 56.287 0.036 0.000 0.932 208 K CB -0.078 32.442 32.500 0.034 0.000 0.715 208 K HN 0.163 nan 8.250 nan 0.000 0.437 209 Q N 0.201 120.026 119.800 0.041 0.000 2.403 209 Q HA 0.195 4.535 4.340 0.001 0.000 0.203 209 Q C 0.093 176.121 176.000 0.047 0.000 0.932 209 Q CA 0.153 55.981 55.803 0.042 0.000 0.945 209 Q CB 0.499 29.263 28.738 0.044 0.000 1.045 209 Q HN 0.554 nan 8.270 nan 0.000 0.511 210 G N 1.636 110.465 108.800 0.048 0.000 2.901 210 G HA2 -0.266 3.694 3.960 0.001 0.000 0.654 210 G HA3 -0.266 3.694 3.960 0.001 0.000 0.654 210 G C -0.370 174.568 174.900 0.064 0.000 1.550 210 G CA -0.725 44.406 45.100 0.050 0.000 0.978 210 G HN 0.192 nan 8.290 nan 0.000 0.566 211 I N 1.091 121.697 120.570 0.060 0.000 2.938 211 I HA 0.381 4.551 4.170 0.001 0.000 0.285 211 I C 1.831 178.023 176.117 0.125 0.000 1.182 211 I CA 0.458 61.807 61.300 0.082 0.000 1.388 211 I CB 1.101 39.098 38.000 -0.005 0.000 1.390 211 I HN 1.259 nan 8.210 nan 0.000 0.600 212 S N 4.526 120.336 115.700 0.183 0.000 2.612 212 S HA 0.393 4.864 4.470 0.001 0.000 0.253 212 S C 0.356 175.113 174.600 0.263 0.000 1.346 212 S CA 0.019 58.335 58.200 0.192 0.000 0.976 212 S CB 0.501 63.841 63.200 0.233 0.000 0.949 212 S HN 0.865 nan 8.310 nan 0.000 0.584 213 G N -0.250 108.653 108.800 0.171 0.000 2.606 213 G HA2 0.651 4.612 3.960 0.001 0.000 0.262 213 G HA3 0.651 4.612 3.960 0.001 0.000 0.262 213 G C -3.019 171.657 174.900 -0.375 0.000 1.394 213 G CA -1.687 43.411 45.100 -0.003 0.000 1.044 213 G HN 0.624 nan 8.290 nan 0.000 0.553 214 P HA 0.455 nan 4.420 nan 0.000 0.280 214 P C -0.410 176.760 177.300 -0.217 0.000 1.272 214 P CA -0.575 62.053 63.100 -0.786 0.000 0.819 214 P CB 1.201 32.531 31.700 -0.617 0.000 1.122 215 L N 0.000 121.180 121.223 -0.072 0.000 2.949 215 L HA 0.000 4.341 4.340 0.001 0.000 0.249 215 L CA 0.000 54.825 54.840 -0.026 0.000 0.813 215 L CB 0.000 42.070 42.059 0.019 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502