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 1klt_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGTESKPH SRPYMAYLEI NGPSKFcGGF LIRRNFVLTA AHcAGRXSIT DATA SEQUENCE VTLGAHNITE EEDTWQKLEV IKQFRHPKYN TSTLHHDIML LKLKEKASLT DATA SEQUENCE LAVGTLPFPS QFNFVPPGRM cRVAGWGRTG VLKXPGSDTL QEVKLRLMDP DATA SEQUENCE QAcSXXHFRD FDNLQLcVGN KTKSAFKGDS GGPLLcAXXX XGVAQGIVSY DATA SEQUENCE GRSDAKXXPP AVFTRISHYR PWINQILQAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.192 176.117 0.124 0.000 1.063 16 I CA 0.000 61.384 61.300 0.140 0.000 1.566 16 I CB 0.000 38.047 38.000 0.078 0.000 1.214 17 I N 4.561 125.198 120.570 0.110 0.000 2.359 17 I HA 0.209 nan 4.170 nan 0.000 0.294 17 I C 0.518 176.660 176.117 0.042 0.000 0.987 17 I CA -1.226 60.112 61.300 0.063 0.000 1.225 17 I CB 1.125 39.135 38.000 0.017 0.000 1.366 17 I HN 1.047 9.221 8.210 0.125 0.110 0.466 18 G N 6.127 114.946 108.800 0.030 0.000 2.221 18 G HA2 -0.370 nan 3.960 nan 0.000 0.265 18 G HA3 -0.370 nan 3.960 nan 0.000 0.265 18 G C -0.918 173.995 174.900 0.022 0.000 1.041 18 G CA 0.237 45.350 45.100 0.022 0.000 0.807 18 G HN 0.705 9.014 8.290 0.032 0.000 0.502 19 G N -2.357 106.459 108.800 0.026 0.000 2.990 19 G HA2 0.538 nan 3.960 nan 0.000 0.208 19 G HA3 0.538 nan 3.960 nan 0.000 0.208 19 G C -1.693 173.216 174.900 0.014 0.000 1.334 19 G CA -1.032 44.079 45.100 0.019 0.000 1.024 19 G HN -0.521 7.788 8.290 0.032 0.000 0.574 20 T N -4.629 109.929 114.554 0.007 0.000 2.901 20 T HA 0.314 nan 4.350 nan 0.000 0.293 20 T C -2.374 172.326 174.700 -0.000 0.000 1.084 20 T CA -1.703 60.401 62.100 0.007 0.000 1.008 20 T CB 3.200 72.072 68.868 0.007 0.000 1.170 20 T HN 0.122 8.364 8.240 0.002 0.000 0.509 21 E N 0.734 120.942 120.200 0.014 0.000 2.376 21 E HA 0.023 nan 4.350 nan 0.000 0.266 21 E C -0.694 175.928 176.600 0.038 0.000 1.009 21 E CA -0.187 56.233 56.400 0.033 0.000 0.902 21 E CB 0.670 30.415 29.700 0.076 0.000 0.972 21 E HN 0.261 8.633 8.360 0.020 0.000 0.439 22 S N 7.381 123.107 115.700 0.045 0.000 2.584 22 S HA -0.035 nan 4.470 nan 0.000 0.270 22 S C -1.206 173.387 174.600 -0.012 0.000 1.346 22 S CA 1.572 59.777 58.200 0.009 0.000 1.018 22 S CB 0.824 64.007 63.200 -0.028 0.000 0.899 22 S HN 0.839 9.050 8.310 0.029 0.117 0.542 23 K N 1.578 121.936 120.400 -0.070 0.000 2.326 23 K HA 0.189 nan 4.320 nan 0.000 0.275 23 K C -1.659 174.787 176.600 -0.257 0.000 1.018 23 K CA -2.250 53.958 56.287 -0.132 0.000 0.962 23 K CB -0.579 31.873 32.500 -0.080 0.000 0.953 23 K HN 0.331 8.550 8.250 -0.053 0.000 0.475 24 P HA -0.104 nan 4.420 nan 0.000 0.264 24 P C -0.797 176.222 177.300 -0.469 0.000 1.193 24 P CA 1.282 63.927 63.100 -0.759 0.000 0.763 24 P CB -0.020 31.237 31.700 -0.739 0.000 0.810 25 H N -0.361 118.696 119.070 -0.022 0.000 3.047 25 H HA -0.359 nan 4.556 nan 0.000 0.263 25 H C 0.265 175.571 175.328 -0.037 0.000 1.168 25 H CA 1.093 57.142 56.048 0.001 0.000 1.152 25 H CB -1.911 27.870 29.762 0.033 0.000 1.278 25 H HN 0.708 8.652 8.280 -0.560 0.000 0.339 26 S N -2.127 113.546 115.700 -0.046 0.000 2.522 26 S HA -0.228 nan 4.470 nan 0.000 0.227 26 S C 0.426 174.981 174.600 -0.075 0.000 0.986 26 S CA 1.518 59.697 58.200 -0.034 0.000 0.929 26 S CB 0.715 63.888 63.200 -0.044 0.000 0.769 26 S HN -0.369 7.825 8.310 -0.108 0.051 0.529 27 R N 0.422 120.813 120.500 -0.180 0.000 2.585 27 R HA 0.468 nan 4.340 nan 0.000 0.278 27 R C -2.408 173.537 176.300 -0.592 0.000 1.663 27 R CA -2.810 52.997 56.100 -0.488 0.000 1.592 27 R CB 0.267 30.283 30.300 -0.473 0.000 1.200 27 R HN -0.070 8.061 8.270 -0.147 0.051 0.611 28 P HA -0.126 nan 4.420 nan 0.000 0.231 28 P C -0.678 176.585 177.300 -0.062 0.000 1.158 28 P CA 1.641 64.678 63.100 -0.104 0.000 0.763 28 P CB -0.219 31.498 31.700 0.029 0.000 0.805 29 Y N -6.940 113.450 120.300 0.149 0.000 2.457 29 Y HA 0.284 nan 4.550 nan 0.000 0.263 29 Y C -1.044 175.001 175.900 0.243 0.000 1.164 29 Y CA -3.653 54.565 58.100 0.197 0.000 1.274 29 Y CB -1.121 37.470 38.460 0.219 0.000 1.097 29 Y HN -0.564 6.885 8.280 -1.256 0.078 0.523 30 M N 1.836 121.438 119.600 0.004 0.000 2.217 30 M HA -0.018 nan 4.480 nan 0.000 0.352 30 M C -1.271 175.232 176.300 0.339 0.000 1.376 30 M CA -1.248 54.189 55.300 0.228 0.000 1.107 30 M CB -1.399 31.246 32.600 0.075 0.000 1.723 30 M HN -0.555 7.481 8.290 -0.317 0.064 0.461 31 A N 4.373 127.430 122.820 0.394 0.000 2.331 31 A HA 0.570 nan 4.320 nan 0.000 0.320 31 A C -2.532 175.216 177.584 0.273 0.000 1.138 31 A CA -1.781 50.415 52.037 0.265 0.000 0.790 31 A CB 2.633 21.745 19.000 0.186 0.000 1.206 31 A HN 0.301 8.717 8.150 0.443 0.000 0.470 32 Y N 4.346 124.580 120.300 -0.110 0.000 2.328 32 Y HA 0.442 nan 4.550 nan 0.000 0.337 32 Y C -2.504 173.291 175.900 -0.175 0.000 1.008 32 Y CA -1.634 56.268 58.100 -0.330 0.000 1.129 32 Y CB 2.304 40.180 38.460 -0.974 0.000 1.185 32 Y HN 0.530 8.829 8.280 0.032 0.000 0.476 33 L N 7.740 128.619 121.223 -0.574 0.000 2.313 33 L HA 0.517 nan 4.340 nan 0.000 0.283 33 L C -1.601 175.016 176.870 -0.422 0.000 1.013 33 L CA -0.804 53.826 54.840 -0.350 0.000 0.816 33 L CB 1.289 43.233 42.059 -0.191 0.000 1.236 33 L HN 0.923 8.757 8.230 -0.661 0.000 0.419 34 E N 4.387 124.462 120.200 -0.209 0.000 2.134 34 E HA 0.655 nan 4.350 nan 0.000 0.278 34 E C -1.284 175.272 176.600 -0.075 0.000 0.959 34 E CA -1.047 55.293 56.400 -0.101 0.000 0.783 34 E CB 1.898 31.597 29.700 -0.001 0.000 1.095 34 E HN 0.527 8.804 8.360 -0.138 0.000 0.399 35 I N 3.704 124.239 120.570 -0.059 0.000 4.442 35 I HA 0.553 nan 4.170 nan 0.000 0.209 35 I C -0.184 175.907 176.117 -0.042 0.000 1.016 35 I CA -1.275 59.988 61.300 -0.062 0.000 1.579 35 I CB 2.385 40.332 38.000 -0.089 0.000 1.300 35 I HN 0.502 8.689 8.210 -0.038 0.000 0.409 36 N N 0.588 119.281 118.700 -0.012 0.000 2.762 36 N HA -0.379 nan 4.740 nan 0.000 0.167 36 N C 0.933 176.438 175.510 -0.009 0.000 0.800 36 N CA 1.392 54.437 53.050 -0.009 0.000 0.942 36 N CB 0.281 38.762 38.487 -0.009 0.000 0.784 36 N HN 0.149 8.521 8.380 -0.013 0.000 0.751 37 G N 0.003 108.799 108.800 -0.007 0.000 2.554 37 G HA2 -0.185 nan 3.960 nan 0.000 0.302 37 G HA3 -0.185 nan 3.960 nan 0.000 0.302 37 G C -1.434 173.462 174.900 -0.006 0.000 0.537 37 G CA -0.015 45.082 45.100 -0.005 0.000 1.710 37 G HN 0.588 8.874 8.290 -0.006 0.000 0.372 38 P HA -0.328 nan 4.420 nan 0.000 0.299 38 P C -1.029 176.268 177.300 -0.005 0.000 1.969 38 P CA 0.362 63.461 63.100 -0.002 0.000 1.765 38 P CB 0.316 32.019 31.700 0.006 0.000 0.238 39 S N -0.464 115.239 115.700 0.006 0.000 2.603 39 S HA 0.150 nan 4.470 nan 0.000 0.268 39 S C -0.753 173.860 174.600 0.023 0.000 1.317 39 S CA -0.159 58.046 58.200 0.010 0.000 1.012 39 S CB 1.134 64.348 63.200 0.023 0.000 0.926 39 S HN -0.079 8.239 8.310 0.012 0.000 0.539 40 K N -2.038 118.368 120.400 0.010 0.000 2.439 40 K HA 0.481 nan 4.320 nan 0.000 0.260 40 K C -2.270 174.360 176.600 0.050 0.000 1.032 40 K CA -0.914 55.368 56.287 -0.007 0.000 0.882 40 K CB 3.183 35.603 32.500 -0.133 0.000 1.420 40 K HN 0.105 8.350 8.250 -0.010 0.000 0.455 41 F N -4.955 114.897 119.950 -0.163 0.000 2.620 41 F HA 1.008 nan 4.527 nan 0.000 0.320 41 F C -1.722 173.923 175.800 -0.258 0.000 1.069 41 F CA -1.975 55.864 58.000 -0.270 0.000 0.953 41 F CB 2.818 41.629 39.000 -0.315 0.000 1.322 41 F HN -0.115 7.961 8.300 -0.374 0.000 0.479 42 c N -0.137 118.404 118.600 -0.099 0.000 3.288 42 c HA 0.509 nan 4.570 nan 0.000 0.318 42 c C -0.965 173.130 174.090 0.008 0.000 1.356 42 c CA -0.527 55.746 56.329 -0.092 0.000 1.359 42 c CB 4.717 47.146 42.510 -0.135 0.000 1.688 42 c HN 0.220 8.328 8.230 -0.204 0.000 0.467 43 G N -0.657 108.220 108.800 0.128 0.000 2.522 43 G HA2 0.707 nan 3.960 nan 0.000 0.304 43 G HA3 0.707 nan 3.960 nan 0.000 0.304 43 G C -2.173 172.845 174.900 0.197 0.000 1.210 43 G CA -1.267 43.992 45.100 0.266 0.000 0.960 43 G HN 0.589 8.928 8.290 0.083 0.000 0.497 44 G N -3.782 105.197 108.800 0.297 0.000 2.356 44 G HA2 0.517 nan 3.960 nan 0.000 0.294 44 G HA3 0.517 nan 3.960 nan 0.000 0.294 44 G C -2.906 172.259 174.900 0.442 0.000 1.423 44 G CA 0.339 45.607 45.100 0.279 0.000 0.806 44 G HN -0.736 7.783 8.290 0.383 0.000 0.527 45 F N -5.527 114.531 119.950 0.181 0.000 2.613 45 F HA 0.882 nan 4.527 nan 0.000 0.310 45 F C -2.469 173.454 175.800 0.205 0.000 1.085 45 F CA -2.900 55.244 58.000 0.240 0.000 0.945 45 F CB 3.279 42.441 39.000 0.271 0.000 1.298 45 F HN 0.725 8.894 8.300 -0.219 0.000 0.455 46 L N 1.313 122.732 121.223 0.326 0.000 2.313 46 L HA 0.325 nan 4.340 nan 0.000 0.282 46 L C -0.535 176.494 176.870 0.265 0.000 1.092 46 L CA -0.240 54.734 54.840 0.223 0.000 0.831 46 L CB 0.759 42.957 42.059 0.231 0.000 1.159 46 L HN 0.037 8.549 8.230 0.470 0.000 0.442 47 I N 2.299 122.985 120.570 0.192 0.000 3.939 47 I HA 0.268 nan 4.170 nan 0.000 0.313 47 I C -0.348 175.906 176.117 0.229 0.000 1.274 47 I CA 0.272 61.728 61.300 0.261 0.000 1.301 47 I CB 0.982 39.139 38.000 0.261 0.000 1.105 47 I HN 0.703 8.997 8.210 0.140 0.000 0.427 48 R N -1.620 119.005 120.500 0.208 0.000 2.747 48 R HA 0.349 nan 4.340 nan 0.000 0.272 48 R C -0.254 176.148 176.300 0.170 0.000 1.032 48 R CA -1.441 54.771 56.100 0.187 0.000 0.896 48 R CB 1.178 31.597 30.300 0.199 0.000 1.253 48 R HN -0.607 7.788 8.270 0.209 0.000 0.461 49 R N -0.291 120.289 120.500 0.134 0.000 2.117 49 R HA -0.380 nan 4.340 nan 0.000 0.243 49 R C 0.181 176.523 176.300 0.070 0.000 1.143 49 R CA 3.568 59.726 56.100 0.096 0.000 0.968 49 R CB -0.319 30.026 30.300 0.074 0.000 0.863 49 R HN 0.596 8.942 8.270 0.127 0.000 0.444 50 N N -4.595 114.148 118.700 0.070 0.000 2.480 50 N HA 0.104 nan 4.740 nan 0.000 0.281 50 N C -1.554 173.831 175.510 -0.208 0.000 1.381 50 N CA -1.371 51.639 53.050 -0.068 0.000 0.903 50 N CB -0.856 37.554 38.487 -0.128 0.000 1.274 50 N HN -0.011 8.454 8.380 0.141 0.000 0.505 51 F N -0.525 119.436 119.950 0.019 0.000 2.588 51 F HA 0.359 nan 4.527 nan 0.000 0.318 51 F C -2.443 173.341 175.800 -0.026 0.000 1.155 51 F CA -0.008 57.990 58.000 -0.003 0.000 0.967 51 F CB 4.138 43.119 39.000 -0.031 0.000 1.236 51 F HN -0.404 7.940 8.300 0.167 0.056 0.455 52 V N 3.430 123.437 119.914 0.154 0.000 2.628 52 V HA 0.773 nan 4.120 nan 0.000 0.306 52 V C -1.994 174.045 176.094 -0.092 0.000 1.045 52 V CA -1.694 60.611 62.300 0.007 0.000 0.905 52 V CB 3.369 35.196 31.823 0.006 0.000 0.997 52 V HN 0.652 8.947 8.190 0.174 0.000 0.436 53 L N 5.738 126.733 121.223 -0.380 0.000 2.317 53 L HA 0.826 nan 4.340 nan 0.000 0.281 53 L C -1.961 174.687 176.870 -0.371 0.000 1.024 53 L CA -1.159 53.407 54.840 -0.457 0.000 0.810 53 L CB 2.661 44.207 42.059 -0.856 0.000 1.240 53 L HN 0.904 8.685 8.230 -0.569 0.108 0.427 54 T N 4.506 118.973 114.554 -0.146 0.000 2.645 54 T HA 0.514 nan 4.350 nan 0.000 0.300 54 T C -2.398 172.273 174.700 -0.047 0.000 1.210 54 T CA -1.375 60.696 62.100 -0.049 0.000 1.034 54 T CB 3.514 72.359 68.868 -0.039 0.000 1.537 54 T HN 0.488 8.668 8.240 -0.101 0.000 0.492 55 A N -0.824 121.963 122.820 -0.056 0.000 2.302 55 A HA 0.604 nan 4.320 nan 0.000 0.285 55 A C 0.334 177.817 177.584 -0.168 0.000 1.105 55 A CA -1.748 50.228 52.037 -0.103 0.000 0.816 55 A CB 1.028 19.989 19.000 -0.066 0.000 1.067 55 A HN 0.384 8.510 8.150 -0.041 0.000 0.489 56 A N 2.594 125.226 122.820 -0.314 0.000 2.015 56 A HA -0.241 nan 4.320 nan 0.000 0.219 56 A C 1.267 178.533 177.584 -0.529 0.000 1.163 56 A CA 2.877 54.594 52.037 -0.532 0.000 0.646 56 A CB -0.487 17.902 19.000 -1.018 0.000 0.806 56 A HN 0.589 8.596 8.150 -0.319 -0.048 0.448 57 H N -2.962 115.807 119.070 -0.502 0.000 2.563 57 H HA -0.157 nan 4.556 nan 0.000 0.272 57 H C -0.265 174.956 175.328 -0.178 0.000 1.005 57 H CA 1.246 57.139 56.048 -0.258 0.000 1.171 57 H CB -0.040 29.635 29.762 -0.145 0.000 1.351 57 H HN -0.302 8.071 8.280 -0.254 -0.245 0.602 58 c N -2.254 116.244 118.600 -0.170 0.000 2.778 58 c HA 0.147 nan 4.570 nan 0.000 0.294 58 c C -0.640 173.363 174.090 -0.145 0.000 1.331 58 c CA -1.341 54.872 56.329 -0.194 0.000 1.741 58 c CB -1.159 41.257 42.510 -0.158 0.000 2.106 58 c HN -0.666 7.273 8.230 -0.162 0.194 0.603 59 A N 0.753 123.497 122.820 -0.127 0.000 2.388 59 A HA 0.185 nan 4.320 nan 0.000 0.257 59 A C -1.365 176.174 177.584 -0.076 0.000 1.095 59 A CA 0.246 52.228 52.037 -0.092 0.000 0.791 59 A CB 1.036 19.989 19.000 -0.078 0.000 1.029 59 A HN -0.629 7.360 8.150 -0.137 0.079 0.489 60 G N -0.517 108.242 108.800 -0.067 0.000 2.619 60 G HA2 0.300 nan 3.960 nan 0.000 0.305 60 G HA3 0.300 nan 3.960 nan 0.000 0.305 60 G C -2.222 172.647 174.900 -0.052 0.000 1.330 60 G CA 0.132 45.198 45.100 -0.057 0.000 0.789 60 G HN -0.500 7.999 8.290 -0.069 -0.250 0.487 64 I N -0.123 120.412 120.570 -0.059 0.000 2.752 64 I HA 0.418 nan 4.170 nan 0.000 0.295 64 I C -1.606 174.478 176.117 -0.056 0.000 1.219 64 I CA -0.040 61.222 61.300 -0.062 0.000 1.030 64 I CB 4.207 42.163 38.000 -0.074 0.000 1.259 64 I HN 0.333 8.506 8.210 -0.060 0.000 0.423 65 T N 6.287 120.811 114.554 -0.051 0.000 2.876 65 T HA 0.666 nan 4.350 nan 0.000 0.289 65 T C -1.851 172.823 174.700 -0.043 0.000 1.014 65 T CA -1.006 61.071 62.100 -0.038 0.000 0.986 65 T CB 2.076 70.933 68.868 -0.019 0.000 1.021 65 T HN 0.183 8.389 8.240 -0.056 0.000 0.458 66 V N 5.041 124.934 119.914 -0.035 0.000 2.495 66 V HA 0.683 nan 4.120 nan 0.000 0.298 66 V C -1.236 174.841 176.094 -0.029 0.000 1.031 66 V CA -1.205 61.075 62.300 -0.033 0.000 0.871 66 V CB 2.514 34.322 31.823 -0.024 0.000 0.988 66 V HN 0.645 8.816 8.190 -0.031 0.000 0.432 67 T N 9.740 124.267 114.554 -0.045 0.000 2.758 67 T HA 0.737 nan 4.350 nan 0.000 0.285 67 T C -1.193 173.413 174.700 -0.157 0.000 0.981 67 T CA -0.616 61.400 62.100 -0.139 0.000 0.965 67 T CB 0.170 68.879 68.868 -0.266 0.000 0.927 67 T HN 0.722 8.842 8.240 -0.020 0.108 0.448 68 L N 4.854 126.002 121.223 -0.124 0.000 2.334 68 L HA 0.550 nan 4.340 nan 0.000 0.273 68 L C 0.233 177.039 176.870 -0.107 0.000 1.013 68 L CA -1.686 53.120 54.840 -0.056 0.000 0.816 68 L CB 2.044 44.116 42.059 0.021 0.000 1.278 68 L HN 1.010 9.064 8.230 -0.102 0.116 0.431 69 G N -0.460 108.318 108.800 -0.037 0.000 2.147 69 G HA2 -0.456 nan 3.960 nan 0.000 0.244 69 G HA3 -0.456 nan 3.960 nan 0.000 0.244 69 G C -1.689 173.160 174.900 -0.085 0.000 1.005 69 G CA 0.231 45.355 45.100 0.040 0.000 0.713 69 G HN 0.372 8.674 8.290 0.019 0.000 0.515 70 A N -1.769 120.771 122.820 -0.466 0.000 2.282 70 A HA 0.464 nan 4.320 nan 0.000 0.319 70 A C -1.434 176.126 177.584 -0.040 0.000 1.121 70 A CA -1.145 50.232 52.037 -1.100 0.000 0.836 70 A CB 1.754 19.854 19.000 -1.501 0.000 1.146 70 A HN -0.675 7.314 8.150 -0.268 0.000 0.494 71 H N 0.480 119.621 119.070 0.119 0.000 2.302 71 H HA 0.146 nan 4.556 nan 0.000 0.252 71 H C -0.715 174.826 175.328 0.355 0.000 1.017 71 H CA 1.265 57.426 56.048 0.189 0.000 1.404 71 H CB 2.559 32.350 29.762 0.049 0.000 1.394 71 H HN 0.428 8.994 8.280 0.478 0.000 0.560 72 N N -0.171 118.705 118.700 0.293 0.000 2.420 72 N HA 0.072 nan 4.740 nan 0.000 0.249 72 N C 0.948 176.607 175.510 0.248 0.000 1.033 72 N CA -0.434 52.720 53.050 0.173 0.000 0.944 72 N CB 0.504 39.106 38.487 0.191 0.000 1.113 72 N HN -0.337 8.404 8.380 0.602 0.000 0.502 73 I N 6.623 127.154 120.570 -0.065 0.000 3.334 73 I HA -0.177 nan 4.170 nan 0.000 0.282 73 I C -0.506 175.538 176.117 -0.120 0.000 1.313 73 I CA 0.172 61.279 61.300 -0.321 0.000 1.396 73 I CB 0.130 37.422 38.000 -1.180 0.000 1.054 73 I HN 0.540 8.691 8.210 -0.097 0.000 0.495 74 T N -5.499 109.050 114.554 -0.009 0.000 3.014 74 T HA 0.055 nan 4.350 nan 0.000 0.250 74 T C 0.302 175.010 174.700 0.014 0.000 1.060 74 T CA -0.286 61.803 62.100 -0.018 0.000 1.040 74 T CB 0.376 69.224 68.868 -0.033 0.000 0.971 74 T HN -0.011 8.152 8.240 0.037 0.099 0.497 75 E N 2.550 122.783 120.200 0.054 0.000 2.216 75 E HA 0.299 nan 4.350 nan 0.000 0.260 75 E C -1.430 174.974 176.600 -0.327 0.000 0.880 75 E CA -1.208 55.144 56.400 -0.080 0.000 0.765 75 E CB 2.085 31.746 29.700 -0.066 0.000 1.174 75 E HN -0.685 7.768 8.360 0.156 0.000 0.417 76 E N 1.721 121.584 120.200 -0.561 0.000 2.392 76 E HA -0.125 nan 4.350 nan 0.000 0.259 76 E C -1.058 174.742 176.600 -1.334 0.000 1.108 76 E CA -0.313 55.203 56.400 -1.473 0.000 0.916 76 E CB 0.802 29.980 29.700 -0.870 0.000 0.989 76 E HN 0.208 8.368 8.360 -0.333 0.000 0.432 77 E N -0.149 119.057 120.200 -1.657 0.000 2.456 77 E HA 0.073 nan 4.350 nan 0.000 0.276 77 E C -0.226 176.168 176.600 -0.344 0.000 0.981 77 E CA -1.422 54.540 56.400 -0.730 0.000 0.814 77 E CB 2.594 31.988 29.700 -0.510 0.000 1.382 77 E HN -0.303 6.604 8.360 -2.421 0.000 0.459 78 D N 0.204 120.517 120.400 -0.144 0.000 2.350 78 D HA -0.113 nan 4.640 nan 0.000 0.216 78 D C 0.478 176.811 176.300 0.055 0.000 0.968 78 D CA 2.715 56.691 54.000 -0.040 0.000 0.894 78 D CB -0.315 40.459 40.800 -0.042 0.000 0.909 78 D HN 0.503 8.785 8.370 -0.148 0.000 0.520 79 T N -6.491 108.142 114.554 0.132 0.000 2.942 79 T HA -0.092 nan 4.350 nan 0.000 0.265 79 T C 0.696 175.609 174.700 0.355 0.000 1.062 79 T CA 0.121 62.329 62.100 0.179 0.000 1.139 79 T CB -0.214 68.674 68.868 0.033 0.000 0.883 79 T HN -0.069 8.178 8.240 0.113 0.061 0.468 80 W N 1.386 122.689 121.300 0.005 0.000 2.391 80 W HA -0.329 nan 4.660 nan 0.000 0.339 80 W C 0.210 176.734 176.519 0.010 0.000 1.252 80 W CA 0.245 57.600 57.345 0.017 0.000 1.304 80 W CB 0.372 29.833 29.460 0.002 0.000 1.179 80 W HN -0.681 7.957 8.180 0.807 0.026 0.567 81 Q N 2.435 122.339 119.800 0.174 0.000 2.309 81 Q HA 0.213 nan 4.340 nan 0.000 0.254 81 Q C -2.061 173.966 176.000 0.045 0.000 0.938 81 Q CA -0.906 54.956 55.803 0.100 0.000 0.789 81 Q CB 3.711 32.490 28.738 0.069 0.000 1.313 81 Q HN 0.429 8.737 8.270 0.064 0.000 0.438 82 K N 6.080 126.513 120.400 0.055 0.000 2.339 82 K HA 0.710 nan 4.320 nan 0.000 0.264 82 K C -1.335 175.274 176.600 0.015 0.000 0.986 82 K CA -1.088 55.214 56.287 0.025 0.000 0.866 82 K CB 1.040 33.570 32.500 0.049 0.000 1.103 82 K HN 0.301 8.597 8.250 0.076 0.000 0.441 83 L N 6.525 127.747 121.223 -0.002 0.000 2.323 83 L HA 0.458 nan 4.340 nan 0.000 0.265 83 L C -1.294 175.561 176.870 -0.025 0.000 1.012 83 L CA -1.018 53.815 54.840 -0.011 0.000 0.820 83 L CB 3.370 45.420 42.059 -0.015 0.000 1.334 83 L HN 0.669 8.894 8.230 -0.008 0.000 0.427 84 E N 0.101 120.281 120.200 -0.033 0.000 2.313 84 E HA 0.419 nan 4.350 nan 0.000 0.272 84 E C -0.732 175.831 176.600 -0.063 0.000 1.038 84 E CA -0.405 55.969 56.400 -0.043 0.000 0.863 84 E CB 1.153 30.828 29.700 -0.041 0.000 1.060 84 E HN 0.081 8.423 8.360 -0.030 0.000 0.402 85 V N 2.869 122.740 119.914 -0.072 0.000 2.385 85 V HA 0.151 nan 4.120 nan 0.000 0.269 85 V C -0.254 175.776 176.094 -0.107 0.000 1.043 85 V CA 0.145 62.389 62.300 -0.095 0.000 0.906 85 V CB -0.405 31.365 31.823 -0.089 0.000 0.995 85 V HN -0.143 8.009 8.190 -0.064 0.000 0.467 86 I N 9.447 129.941 120.570 -0.127 0.000 3.059 86 I HA -0.018 nan 4.170 nan 0.000 0.270 86 I C -0.410 175.607 176.117 -0.166 0.000 1.238 86 I CA 1.101 62.326 61.300 -0.126 0.000 1.478 86 I CB 0.981 38.914 38.000 -0.112 0.000 1.097 86 I HN 0.688 8.715 8.210 -0.142 0.098 0.455 87 K N -1.269 118.994 120.400 -0.228 0.000 2.589 87 K HA 0.162 nan 4.320 nan 0.000 0.265 87 K C -2.463 173.866 176.600 -0.452 0.000 0.935 87 K CA -0.218 55.845 56.287 -0.374 0.000 0.850 87 K CB 2.714 34.896 32.500 -0.529 0.000 1.372 87 K HN -0.794 7.299 8.250 -0.209 0.031 0.420 88 Q N 3.971 123.510 119.800 -0.435 0.000 2.400 88 Q HA 0.446 nan 4.340 nan 0.000 0.255 88 Q C -0.417 175.405 176.000 -0.297 0.000 1.008 88 Q CA -0.750 54.887 55.803 -0.278 0.000 0.841 88 Q CB 1.339 29.992 28.738 -0.143 0.000 1.220 88 Q HN 0.417 8.448 8.270 -0.399 0.000 0.474 89 F N 6.149 126.146 119.950 0.079 0.000 2.499 89 F HA 0.151 nan 4.527 nan 0.000 0.353 89 F C -0.974 174.976 175.800 0.250 0.000 1.196 89 F CA -1.193 56.886 58.000 0.131 0.000 1.244 89 F CB -0.770 38.263 39.000 0.055 0.000 1.577 89 F HN 1.061 9.470 8.300 0.181 0.000 0.614 90 R N 3.205 123.873 120.500 0.280 0.000 2.679 90 R HA 0.108 nan 4.340 nan 0.000 0.269 90 R C -0.685 175.764 176.300 0.248 0.000 1.076 90 R CA -0.315 55.904 56.100 0.198 0.000 1.160 90 R CB 1.138 31.486 30.300 0.080 0.000 1.054 90 R HN -0.512 7.863 8.270 0.175 0.000 0.507 91 H N 3.697 122.745 119.070 -0.037 0.000 2.848 91 H HA 0.135 nan 4.556 nan 0.000 0.317 91 H C 0.552 175.860 175.328 -0.033 0.000 1.046 91 H CA -0.464 55.409 56.048 -0.292 0.000 1.470 91 H CB 1.578 31.006 29.762 -0.556 0.000 1.483 91 H HN -0.330 7.977 8.280 0.044 0.000 0.548 92 P HA -0.137 nan 4.420 nan 0.000 0.220 92 P C -0.168 177.125 177.300 -0.012 0.000 1.148 92 P CA 1.675 64.725 63.100 -0.083 0.000 0.803 92 P CB 0.322 31.951 31.700 -0.118 0.000 0.782 93 K N -3.499 116.916 120.400 0.026 0.000 2.458 93 K HA -0.034 nan 4.320 nan 0.000 0.194 93 K C -0.026 176.696 176.600 0.203 0.000 1.024 93 K CA -0.862 55.460 56.287 0.058 0.000 1.108 93 K CB -0.099 32.289 32.500 -0.186 0.000 0.846 93 K HN -0.693 7.479 8.250 -0.091 0.024 0.518 94 Y N 2.366 122.758 120.300 0.154 0.000 2.729 94 Y HA -0.289 nan 4.550 nan 0.000 0.331 94 Y C -1.392 174.546 175.900 0.064 0.000 1.208 94 Y CA 0.744 58.913 58.100 0.115 0.000 1.521 94 Y CB -0.172 38.320 38.460 0.054 0.000 1.233 94 Y HN -0.476 7.791 8.280 0.323 0.207 0.539 95 N N 8.369 126.643 118.700 -0.709 0.000 2.354 95 N HA 0.174 nan 4.740 nan 0.000 0.287 95 N C -0.136 174.888 175.510 -0.810 0.000 1.016 95 N CA -0.645 52.040 53.050 -0.609 0.000 0.871 95 N CB 3.062 41.392 38.487 -0.261 0.000 1.299 95 N HN -0.298 7.784 8.380 -0.497 0.000 0.482 96 T N 5.835 120.002 114.554 -0.644 0.000 3.113 96 T HA -0.067 nan 4.350 nan 0.000 0.263 96 T C 0.627 175.134 174.700 -0.321 0.000 1.143 96 T CA 2.000 63.836 62.100 -0.441 0.000 1.090 96 T CB -0.578 68.152 68.868 -0.230 0.000 0.922 96 T HN 0.679 8.617 8.240 -0.503 0.000 0.521 97 S N 0.873 116.394 115.700 -0.299 0.000 2.433 97 S HA 0.161 nan 4.470 nan 0.000 0.216 97 S C 1.807 176.244 174.600 -0.271 0.000 1.031 97 S CA 2.477 60.535 58.200 -0.237 0.000 0.931 97 S CB 1.172 64.263 63.200 -0.182 0.000 0.875 97 S HN 0.246 8.672 8.310 -0.320 -0.309 0.553 98 T N -0.235 114.128 114.554 -0.319 0.000 3.085 98 T HA 0.071 nan 4.350 nan 0.000 0.263 98 T C 0.965 175.493 174.700 -0.287 0.000 1.127 98 T CA 1.049 62.905 62.100 -0.406 0.000 1.103 98 T CB 0.297 68.692 68.868 -0.790 0.000 0.921 98 T HN -0.513 7.739 8.240 -0.314 -0.201 0.510 99 L N -1.875 119.170 121.223 -0.298 0.000 4.179 99 L HA -0.469 nan 4.340 nan 0.000 0.418 99 L C -1.131 175.759 176.870 0.033 0.000 1.168 99 L CA 0.827 55.531 54.840 -0.228 0.000 0.972 99 L CB -2.707 39.068 42.059 -0.472 0.000 2.005 99 L HN -0.153 7.875 8.230 -0.357 -0.012 0.935 100 H N -1.548 117.408 119.070 -0.191 0.000 2.652 100 H HA 0.127 nan 4.556 nan 0.000 0.349 100 H C 0.483 175.695 175.328 -0.193 0.000 1.099 100 H CA 0.272 56.143 56.048 -0.295 0.000 1.417 100 H CB 0.345 29.881 29.762 -0.377 0.000 1.457 100 H HN -0.797 7.415 8.280 -0.052 0.037 0.568 101 H N -2.079 116.975 119.070 -0.027 0.000 2.882 101 H HA -0.360 nan 4.556 nan 0.000 0.314 101 H C -0.973 174.246 175.328 -0.181 0.000 1.270 101 H CA 0.676 56.545 56.048 -0.297 0.000 1.165 101 H CB -1.880 27.665 29.762 -0.362 0.000 1.436 101 H HN 0.695 8.650 8.280 -0.541 0.000 0.431 102 D N -0.241 120.101 120.400 -0.096 0.000 2.619 102 D HA 0.098 nan 4.640 nan 0.000 0.224 102 D C -1.718 174.428 176.300 -0.257 0.000 1.133 102 D CA -0.583 53.355 54.000 -0.103 0.000 1.017 102 D CB -0.722 40.079 40.800 0.002 0.000 1.077 102 D HN 0.188 8.466 8.370 -0.155 0.000 0.503 103 I N -0.552 119.822 120.570 -0.326 0.000 2.827 103 I HA 0.450 nan 4.170 nan 0.000 0.298 103 I C -3.081 172.960 176.117 -0.128 0.000 1.235 103 I CA -1.304 59.830 61.300 -0.275 0.000 1.021 103 I CB 3.972 41.672 38.000 -0.501 0.000 1.259 103 I HN -0.312 7.667 8.210 -0.307 0.047 0.427 104 M N 5.324 124.938 119.600 0.024 0.000 2.465 104 M HA 0.573 nan 4.480 nan 0.000 0.284 104 M C -2.938 173.485 176.300 0.205 0.000 1.212 104 M CA -0.444 54.964 55.300 0.180 0.000 0.910 104 M CB 4.724 37.346 32.600 0.036 0.000 1.725 104 M HN 0.486 8.772 8.290 -0.005 0.000 0.477 105 L N 2.168 123.581 121.223 0.316 0.000 2.329 105 L HA 0.836 nan 4.340 nan 0.000 0.279 105 L C -1.797 175.306 176.870 0.389 0.000 1.014 105 L CA -1.230 53.763 54.840 0.255 0.000 0.814 105 L CB 3.217 45.333 42.059 0.095 0.000 1.257 105 L HN 0.532 8.934 8.230 0.463 0.106 0.424 106 L N 1.055 122.455 121.223 0.295 0.000 2.333 106 L HA 0.605 nan 4.340 nan 0.000 0.280 106 L C -1.769 175.112 176.870 0.019 0.000 1.004 106 L CA -1.386 53.542 54.840 0.147 0.000 0.820 106 L CB 1.571 43.644 42.059 0.025 0.000 1.247 106 L HN 0.846 9.228 8.230 0.252 0.000 0.416 107 K N 4.289 124.599 120.400 -0.150 0.000 2.183 107 K HA 0.376 nan 4.320 nan 0.000 0.274 107 K C -1.443 174.960 176.600 -0.328 0.000 1.009 107 K CA -1.396 54.547 56.287 -0.573 0.000 0.888 107 K CB 1.982 34.202 32.500 -0.466 0.000 1.078 107 K HN 0.456 8.662 8.250 -0.073 0.000 0.459 108 L N 5.753 126.782 121.223 -0.324 0.000 2.350 108 L HA 0.212 nan 4.340 nan 0.000 0.275 108 L C 0.439 177.221 176.870 -0.146 0.000 1.099 108 L CA -0.013 54.721 54.840 -0.175 0.000 0.808 108 L CB 0.120 42.107 42.059 -0.119 0.000 1.149 108 L HN 0.107 7.950 8.230 -0.456 0.114 0.442 109 K N 4.515 124.855 120.400 -0.099 0.000 2.103 109 K HA -0.254 nan 4.320 nan 0.000 0.207 109 K C -0.045 176.520 176.600 -0.058 0.000 1.048 109 K CA 2.007 58.250 56.287 -0.073 0.000 0.930 109 K CB 0.223 32.690 32.500 -0.054 0.000 0.716 109 K HN 0.665 8.861 8.250 -0.089 0.000 0.444 110 E N -4.358 115.812 120.200 -0.049 0.000 2.416 110 E HA 0.154 nan 4.350 nan 0.000 0.273 110 E C -1.851 174.733 176.600 -0.027 0.000 0.935 110 E CA -2.135 54.246 56.400 -0.031 0.000 0.784 110 E CB 2.644 32.335 29.700 -0.015 0.000 1.301 110 E HN -0.353 7.966 8.360 -0.052 0.010 0.454 111 K N -0.889 119.505 120.400 -0.009 0.000 2.276 111 K HA 0.012 nan 4.320 nan 0.000 0.283 111 K C -0.084 176.528 176.600 0.019 0.000 1.044 111 K CA -0.639 55.653 56.287 0.007 0.000 0.944 111 K CB 0.322 32.834 32.500 0.019 0.000 1.012 111 K HN 0.140 8.386 8.250 -0.006 0.000 0.472 112 A N 6.578 129.416 122.820 0.030 0.000 2.445 112 A HA 0.041 nan 4.320 nan 0.000 0.242 112 A C -0.602 177.009 177.584 0.044 0.000 1.075 112 A CA -0.003 52.058 52.037 0.040 0.000 0.777 112 A CB 0.755 19.787 19.000 0.053 0.000 1.013 112 A HN 0.589 8.658 8.150 0.031 0.100 0.493 113 S N 1.073 116.799 115.700 0.043 0.000 2.489 113 S HA 0.215 nan 4.470 nan 0.000 0.277 113 S C -0.805 173.825 174.600 0.049 0.000 1.230 113 S CA -0.206 58.019 58.200 0.042 0.000 1.053 113 S CB 0.524 63.746 63.200 0.036 0.000 0.955 113 S HN -0.017 8.653 8.310 0.043 -0.335 0.488 114 L N 4.531 125.784 121.223 0.050 0.000 2.369 114 L HA 0.100 nan 4.340 nan 0.000 0.279 114 L C -0.065 176.833 176.870 0.047 0.000 1.108 114 L CA 0.332 55.206 54.840 0.056 0.000 0.852 114 L CB -0.682 41.411 42.059 0.057 0.000 1.169 114 L HN 0.388 8.646 8.230 0.046 0.000 0.452 115 T N 1.266 115.850 114.554 0.049 0.000 2.864 115 T HA 0.260 nan 4.350 nan 0.000 0.289 115 T C 0.849 175.574 174.700 0.042 0.000 1.082 115 T CA -1.549 60.574 62.100 0.038 0.000 1.009 115 T CB 2.802 71.687 68.868 0.030 0.000 1.234 115 T HN 0.125 8.400 8.240 0.058 0.000 0.526 116 L N -0.426 120.816 121.223 0.032 0.000 2.275 116 L HA -0.093 nan 4.340 nan 0.000 0.215 116 L C 0.445 177.343 176.870 0.047 0.000 1.119 116 L CA 2.111 56.974 54.840 0.038 0.000 0.790 116 L CB -0.154 41.923 42.059 0.030 0.000 0.919 116 L HN 0.508 8.751 8.230 0.022 0.000 0.443 117 A N -3.615 119.223 122.820 0.030 0.000 2.132 117 A HA 0.093 nan 4.320 nan 0.000 0.213 117 A C -0.426 177.205 177.584 0.078 0.000 1.154 117 A CA 0.782 52.844 52.037 0.042 0.000 0.753 117 A CB 1.377 20.329 19.000 -0.079 0.000 0.826 117 A HN -0.484 7.631 8.150 0.015 0.044 0.469 118 V N -0.579 119.377 119.914 0.069 0.000 2.447 118 V HA 0.189 nan 4.120 nan 0.000 0.292 118 V C -1.664 174.488 176.094 0.097 0.000 1.021 118 V CA -0.798 61.551 62.300 0.083 0.000 0.850 118 V CB 1.396 33.263 31.823 0.074 0.000 1.005 118 V HN -0.712 7.338 8.190 0.059 0.175 0.426 119 G N 6.719 115.596 108.800 0.128 0.000 2.708 119 G HA2 0.442 nan 3.960 nan 0.000 0.289 119 G HA3 0.442 nan 3.960 nan 0.000 0.289 119 G C -1.977 173.061 174.900 0.229 0.000 1.416 119 G CA -0.646 44.548 45.100 0.156 0.000 0.829 119 G HN 0.155 8.392 8.290 0.133 0.133 0.480 120 T N -0.274 114.406 114.554 0.210 0.000 2.918 120 T HA 0.215 nan 4.350 nan 0.000 0.283 120 T C -0.933 173.911 174.700 0.240 0.000 1.001 120 T CA 0.072 62.311 62.100 0.232 0.000 1.041 120 T CB 1.097 70.064 68.868 0.166 0.000 1.028 120 T HN -0.012 8.328 8.240 0.166 0.000 0.511 121 L N 3.900 125.262 121.223 0.233 0.000 2.386 121 L HA 0.571 nan 4.340 nan 0.000 0.271 121 L C -2.303 174.630 176.870 0.105 0.000 0.993 121 L CA -3.465 51.427 54.840 0.087 0.000 0.819 121 L CB 3.859 45.812 42.059 -0.177 0.000 1.294 121 L HN 0.240 8.647 8.230 0.296 0.000 0.414 122 P HA 0.320 nan 4.420 nan 0.000 0.284 122 P C -1.560 175.690 177.300 -0.083 0.000 1.253 122 P CA -0.581 62.435 63.100 -0.140 0.000 0.800 122 P CB 0.644 32.243 31.700 -0.168 0.000 0.961 123 F N -1.078 118.920 119.950 0.081 0.000 2.408 123 F HA 0.585 nan 4.527 nan 0.000 0.325 123 F C -2.089 173.740 175.800 0.049 0.000 1.082 123 F CA -4.363 53.695 58.000 0.095 0.000 1.032 123 F CB -0.458 38.638 39.000 0.161 0.000 1.259 123 F HN -0.151 7.516 8.300 -1.055 0.000 0.503 124 P HA 0.134 nan 4.420 nan 0.000 0.276 124 P C -1.119 176.261 177.300 0.134 0.000 1.261 124 P CA -0.888 62.267 63.100 0.091 0.000 0.800 124 P CB 0.798 32.547 31.700 0.081 0.000 1.066 125 S N -0.279 115.467 115.700 0.077 0.000 2.655 125 S HA 0.058 nan 4.470 nan 0.000 0.265 125 S C 1.171 175.776 174.600 0.007 0.000 1.240 125 S CA -0.800 57.445 58.200 0.075 0.000 0.986 125 S CB 1.001 64.264 63.200 0.106 0.000 0.985 125 S HN 0.029 8.483 8.310 0.059 -0.109 0.562 126 Q N 0.959 120.680 119.800 -0.132 0.000 2.226 126 Q HA -0.191 nan 4.340 nan 0.000 0.204 126 Q C 0.441 176.083 176.000 -0.595 0.000 0.975 126 Q CA 2.784 58.321 55.803 -0.444 0.000 0.866 126 Q CB 0.021 28.297 28.738 -0.771 0.000 0.915 126 Q HN 0.568 8.798 8.270 -0.067 0.000 0.440 127 F N -4.528 115.471 119.950 0.081 0.000 2.641 127 F HA 0.132 nan 4.527 nan 0.000 0.302 127 F C -0.987 174.884 175.800 0.118 0.000 1.098 127 F CA -1.150 56.908 58.000 0.098 0.000 1.318 127 F CB -0.313 38.724 39.000 0.062 0.000 1.035 127 F HN -0.585 7.674 8.300 -0.015 0.031 0.551 128 N N 2.308 121.112 118.700 0.173 0.000 2.719 128 N HA 0.035 nan 4.740 nan 0.000 0.243 128 N C -1.407 174.186 175.510 0.138 0.000 1.104 128 N CA -0.733 52.403 53.050 0.143 0.000 0.981 128 N CB -0.948 37.587 38.487 0.080 0.000 1.290 128 N HN -0.562 7.714 8.380 0.097 0.162 0.513 129 F N 4.698 124.683 119.950 0.059 0.000 2.351 129 F HA 0.034 nan 4.527 nan 0.000 0.362 129 F C -0.391 175.429 175.800 0.033 0.000 1.131 129 F CA -0.575 57.451 58.000 0.043 0.000 1.187 129 F CB 0.527 39.558 39.000 0.050 0.000 1.434 129 F HN -0.496 7.997 8.300 0.322 0.000 0.553 130 V N 9.451 129.330 119.914 -0.058 0.000 2.521 130 V HA 0.303 nan 4.120 nan 0.000 0.286 130 V C -2.061 174.045 176.094 0.021 0.000 1.034 130 V CA -3.215 59.075 62.300 -0.016 0.000 1.045 130 V CB 0.725 32.504 31.823 -0.072 0.000 0.974 130 V HN 0.473 8.551 8.190 -0.187 0.000 0.480 131 P HA 0.676 nan 4.420 nan 0.000 0.285 131 P C -2.330 175.008 177.300 0.063 0.000 1.285 131 P CA -2.802 60.380 63.100 0.135 0.000 0.854 131 P CB -0.453 31.329 31.700 0.138 0.000 1.180 132 P HA -0.324 nan 4.420 nan 0.000 0.268 132 P C -0.496 176.815 177.300 0.019 0.000 1.208 132 P CA 0.419 63.541 63.100 0.036 0.000 0.777 132 P CB -0.017 31.711 31.700 0.046 0.000 0.875 133 G N 1.890 110.691 108.800 0.002 0.000 2.397 133 G HA2 -0.402 nan 3.960 nan 0.000 0.211 133 G HA3 -0.402 nan 3.960 nan 0.000 0.211 133 G C -0.523 174.370 174.900 -0.011 0.000 1.077 133 G CA -0.348 44.751 45.100 -0.002 0.000 0.649 133 G HN 0.600 8.768 8.290 -0.005 0.119 0.511 134 R N 2.493 122.985 120.500 -0.014 0.000 2.640 134 R HA -0.123 nan 4.340 nan 0.000 0.270 134 R C -0.930 175.346 176.300 -0.039 0.000 1.024 134 R CA 1.029 57.114 56.100 -0.024 0.000 1.085 134 R CB 0.594 30.876 30.300 -0.030 0.000 0.963 134 R HN -0.401 7.788 8.270 -0.008 0.076 0.426 135 M N 4.478 124.056 119.600 -0.037 0.000 2.101 135 M HA 0.444 nan 4.480 nan 0.000 0.340 135 M C -1.137 175.131 176.300 -0.052 0.000 1.057 135 M CA -0.570 54.704 55.300 -0.043 0.000 0.984 135 M CB 1.317 33.900 32.600 -0.029 0.000 1.560 135 M HN 0.090 8.363 8.290 -0.029 0.000 0.435 136 c N 2.630 121.185 118.600 -0.076 0.000 2.630 136 c HA 0.934 nan 4.570 nan 0.000 0.346 136 c C -1.419 172.630 174.090 -0.068 0.000 1.245 136 c CA -1.948 54.331 56.329 -0.083 0.000 1.804 136 c CB 2.859 45.291 42.510 -0.130 0.000 2.279 136 c HN 0.734 8.910 8.230 -0.089 0.000 0.498 137 R N -0.777 119.692 120.500 -0.051 0.000 2.711 137 R HA 0.868 nan 4.340 nan 0.000 0.284 137 R C -2.858 173.442 176.300 0.001 0.000 0.968 137 R CA -1.898 54.190 56.100 -0.019 0.000 0.924 137 R CB 2.739 33.037 30.300 -0.003 0.000 1.162 137 R HN 0.636 8.872 8.270 -0.057 0.000 0.465 138 V N 1.195 121.131 119.914 0.036 0.000 2.789 138 V HA 0.919 nan 4.120 nan 0.000 0.311 138 V C -2.762 173.368 176.094 0.060 0.000 1.073 138 V CA -2.638 59.716 62.300 0.090 0.000 0.921 138 V CB 4.630 36.578 31.823 0.207 0.000 1.009 138 V HN 0.113 8.322 8.190 0.031 0.000 0.426 139 A N 6.465 129.315 122.820 0.049 0.000 2.386 139 A HA 0.970 nan 4.320 nan 0.000 0.308 139 A C -1.896 175.655 177.584 -0.055 0.000 1.128 139 A CA -2.073 49.939 52.037 -0.041 0.000 0.789 139 A CB 3.188 22.129 19.000 -0.098 0.000 1.325 139 A HN 0.005 8.205 8.150 0.082 0.000 0.437 140 G N -1.749 106.936 108.800 -0.193 0.000 2.328 140 G HA2 0.267 nan 3.960 nan 0.000 0.295 140 G HA3 0.267 nan 3.960 nan 0.000 0.295 140 G C -1.890 172.934 174.900 -0.126 0.000 1.413 140 G CA 0.211 45.254 45.100 -0.096 0.000 0.817 140 G HN 0.226 8.345 8.290 -0.287 0.000 0.546 141 W N 0.320 121.749 121.300 0.215 0.000 2.862 141 W HA 0.397 nan 4.660 nan 0.000 0.426 141 W C -0.150 176.601 176.519 0.386 0.000 0.950 141 W CA -1.299 56.177 57.345 0.218 0.000 2.150 141 W CB 0.965 30.545 29.460 0.201 0.000 1.161 141 W HN 0.598 9.174 8.180 0.660 0.000 0.696 142 G N 0.175 109.273 108.800 0.497 0.000 2.525 142 G HA2 0.281 nan 3.960 nan 0.000 0.287 142 G HA3 0.281 nan 3.960 nan 0.000 0.287 142 G C -1.145 173.952 174.900 0.329 0.000 1.350 142 G CA -1.051 44.299 45.100 0.417 0.000 1.039 142 G HN -0.153 8.475 8.290 0.352 -0.127 0.513 143 R N -1.647 119.010 120.500 0.262 0.000 2.640 143 R HA -0.279 nan 4.340 nan 0.000 0.270 143 R C 0.849 177.322 176.300 0.289 0.000 1.024 143 R CA 1.730 58.003 56.100 0.288 0.000 1.085 143 R CB 0.150 30.651 30.300 0.335 0.000 0.963 143 R HN 0.126 8.486 8.270 0.150 0.000 0.426 144 T N -2.644 112.040 114.554 0.216 0.000 3.186 144 T HA 0.245 nan 4.350 nan 0.000 0.257 144 T C -1.321 173.447 174.700 0.113 0.000 1.029 144 T CA -1.361 60.830 62.100 0.151 0.000 0.916 144 T CB -0.124 68.810 68.868 0.110 0.000 1.041 144 T HN 0.054 8.414 8.240 0.201 0.000 0.562 145 G N -0.581 108.302 108.800 0.140 0.000 2.356 145 G HA2 0.064 nan 3.960 nan 0.000 0.294 145 G HA3 0.064 nan 3.960 nan 0.000 0.294 145 G C -0.456 174.479 174.900 0.059 0.000 1.423 145 G CA -0.228 44.895 45.100 0.038 0.000 0.806 145 G HN -0.908 7.447 8.290 0.250 0.086 0.527 146 V N 0.068 119.940 119.914 -0.070 0.000 2.295 146 V HA -0.210 nan 4.120 nan 0.000 0.246 146 V C 0.237 176.470 176.094 0.231 0.000 1.049 146 V CA 2.112 64.415 62.300 0.005 0.000 1.024 146 V CB -0.068 31.708 31.823 -0.080 0.000 0.648 146 V HN 0.331 8.459 8.190 -0.102 0.000 0.447 147 L N -6.383 114.922 121.223 0.137 0.000 2.965 147 L HA 0.365 nan 4.340 nan 0.000 0.254 147 L C -0.258 176.685 176.870 0.121 0.000 1.220 147 L CA -2.098 52.822 54.840 0.133 0.000 1.023 147 L CB -1.690 40.423 42.059 0.090 0.000 1.355 147 L HN -0.268 8.014 8.230 0.085 0.000 0.545 151 G N -2.531 106.403 108.800 0.223 0.000 2.616 151 G HA2 0.061 nan 3.960 nan 0.000 0.268 151 G HA3 0.061 nan 3.960 nan 0.000 0.268 151 G C -1.149 173.869 174.900 0.196 0.000 1.213 151 G CA -0.859 44.423 45.100 0.303 0.000 0.926 151 G HN -0.036 8.379 8.290 0.208 0.000 0.523 152 S N -0.217 115.613 115.700 0.216 0.000 2.525 152 S HA 0.060 nan 4.470 nan 0.000 0.278 152 S C 0.192 174.894 174.600 0.170 0.000 1.234 152 S CA -0.282 58.013 58.200 0.157 0.000 1.058 152 S CB 1.109 64.387 63.200 0.131 0.000 0.983 152 S HN -0.327 8.160 8.310 0.296 0.000 0.495 153 D N 5.175 125.631 120.400 0.093 0.000 2.194 153 D HA 0.045 nan 4.640 nan 0.000 0.204 153 D C -0.397 175.986 176.300 0.139 0.000 0.964 153 D CA 1.754 55.785 54.000 0.051 0.000 0.846 153 D CB 0.736 41.543 40.800 0.012 0.000 0.962 153 D HN 0.364 8.776 8.370 0.069 0.000 0.490 154 T N -5.146 109.446 114.554 0.064 0.000 2.929 154 T HA 0.412 nan 4.350 nan 0.000 0.284 154 T C -0.678 173.845 174.700 -0.294 0.000 1.014 154 T CA -2.487 59.514 62.100 -0.164 0.000 1.051 154 T CB 2.116 70.841 68.868 -0.240 0.000 1.028 154 T HN -0.833 7.418 8.240 0.048 0.018 0.485 155 L N 3.444 124.282 121.223 -0.642 0.000 2.477 155 L HA 0.052 nan 4.340 nan 0.000 0.272 155 L C -1.452 175.187 176.870 -0.384 0.000 1.157 155 L CA 0.796 55.124 54.840 -0.855 0.000 0.889 155 L CB 0.494 42.041 42.059 -0.853 0.000 1.158 155 L HN -0.100 7.679 8.230 -0.753 0.000 0.473 156 Q N 6.168 125.776 119.800 -0.319 0.000 2.240 156 Q HA 0.840 nan 4.340 nan 0.000 0.260 156 Q C -1.646 174.278 176.000 -0.126 0.000 1.018 156 Q CA -1.677 54.042 55.803 -0.139 0.000 0.898 156 Q CB 3.405 32.105 28.738 -0.064 0.000 1.301 156 Q HN 0.294 8.316 8.270 -0.412 0.000 0.469 157 E N -4.464 115.702 120.200 -0.056 0.000 2.375 157 E HA 0.718 nan 4.350 nan 0.000 0.280 157 E C -2.775 173.825 176.600 0.000 0.000 0.972 157 E CA -0.927 55.456 56.400 -0.029 0.000 0.782 157 E CB 4.079 33.758 29.700 -0.035 0.000 1.229 157 E HN 0.279 8.618 8.360 -0.036 0.000 0.439 158 V N -0.048 119.876 119.914 0.018 0.000 2.925 158 V HA 0.410 nan 4.120 nan 0.000 0.311 158 V C -2.617 173.486 176.094 0.014 0.000 1.104 158 V CA -2.069 60.243 62.300 0.021 0.000 0.954 158 V CB 3.946 35.792 31.823 0.038 0.000 1.022 158 V HN 0.391 8.596 8.190 0.025 0.000 0.427 159 K N 5.767 126.170 120.400 0.005 0.000 2.156 159 K HA 0.755 nan 4.320 nan 0.000 0.271 159 K C -1.452 175.143 176.600 -0.010 0.000 0.995 159 K CA -0.513 55.769 56.287 -0.007 0.000 0.890 159 K CB 1.005 33.500 32.500 -0.009 0.000 1.073 159 K HN 0.225 8.479 8.250 0.006 0.000 0.454 160 L N 2.705 123.911 121.223 -0.029 0.000 2.393 160 L HA 0.385 nan 4.340 nan 0.000 0.260 160 L C -1.967 174.867 176.870 -0.060 0.000 1.002 160 L CA -1.778 53.039 54.840 -0.039 0.000 0.818 160 L CB 4.472 46.498 42.059 -0.055 0.000 1.369 160 L HN 0.786 8.991 8.230 -0.042 0.000 0.412 161 R N 0.802 121.272 120.500 -0.050 0.000 2.407 161 R HA 0.643 nan 4.340 nan 0.000 0.303 161 R C -1.034 175.226 176.300 -0.066 0.000 0.981 161 R CA -1.225 54.845 56.100 -0.050 0.000 0.905 161 R CB 1.661 31.944 30.300 -0.028 0.000 1.099 161 R HN 0.309 8.558 8.270 -0.035 0.000 0.459 162 L N 5.947 127.127 121.223 -0.071 0.000 2.410 162 L HA 0.334 nan 4.340 nan 0.000 0.273 162 L C -0.632 176.221 176.870 -0.028 0.000 1.152 162 L CA 1.174 55.972 54.840 -0.069 0.000 0.855 162 L CB -0.084 41.934 42.059 -0.068 0.000 1.129 162 L HN 0.707 8.898 8.230 -0.065 0.000 0.463 163 M N 2.200 121.792 119.600 -0.014 0.000 2.573 163 M HA 0.187 nan 4.480 nan 0.000 0.309 163 M C -0.812 175.494 176.300 0.008 0.000 1.202 163 M CA -1.855 53.441 55.300 -0.005 0.000 0.975 163 M CB 1.315 33.909 32.600 -0.010 0.000 1.600 163 M HN 0.599 8.777 8.290 -0.015 0.103 0.479 164 D N 0.702 121.104 120.400 0.003 0.000 2.372 164 D HA 0.056 nan 4.640 nan 0.000 0.243 164 D C -0.020 176.269 176.300 -0.019 0.000 1.121 164 D CA -1.957 52.052 54.000 0.015 0.000 0.898 164 D CB 1.078 41.883 40.800 0.008 0.000 1.202 164 D HN 0.123 8.490 8.370 -0.005 0.000 0.428 165 P HA -0.329 nan 4.420 nan 0.000 0.218 165 P C 1.321 178.499 177.300 -0.203 0.000 1.152 165 P CA 2.599 65.676 63.100 -0.039 0.000 0.857 165 P CB 0.190 31.964 31.700 0.124 0.000 0.787 166 Q N -2.572 117.171 119.800 -0.095 0.000 2.167 166 Q HA -0.265 nan 4.340 nan 0.000 0.202 166 Q C 2.449 178.389 176.000 -0.100 0.000 0.970 166 Q CA 2.553 58.305 55.803 -0.085 0.000 0.855 166 Q CB -0.350 28.366 28.738 -0.036 0.000 0.911 166 Q HN -0.452 8.011 8.270 -0.044 -0.220 0.438 167 A N -0.275 122.485 122.820 -0.100 0.000 2.024 167 A HA -0.186 nan 4.320 nan 0.000 0.220 167 A C 0.698 178.266 177.584 -0.026 0.000 1.164 167 A CA 2.598 54.599 52.037 -0.060 0.000 0.643 167 A CB -0.355 18.619 19.000 -0.043 0.000 0.806 167 A HN 0.021 8.089 8.150 -0.097 0.024 0.451 168 c N -3.991 114.471 118.600 -0.230 0.000 2.974 168 c HA 0.252 nan 4.570 nan 0.000 0.282 168 c C 0.002 173.868 174.090 -0.374 0.000 1.292 168 c CA -1.399 54.715 56.329 -0.358 0.000 1.710 168 c CB -1.596 40.373 42.510 -0.902 0.000 2.036 168 c HN -0.486 7.491 8.230 -0.363 0.035 0.629 173 F N 3.694 123.499 119.950 -0.242 0.000 2.413 173 F HA 0.060 nan 4.527 nan 0.000 0.359 173 F C -0.444 175.419 175.800 0.105 0.000 1.122 173 F CA -0.974 56.999 58.000 -0.046 0.000 1.160 173 F CB -0.349 38.634 39.000 -0.029 0.000 1.146 173 F HN -0.284 7.588 8.300 -0.454 0.156 0.514 174 R N 5.930 126.598 120.500 0.281 0.000 2.537 174 R HA -0.255 nan 4.340 nan 0.000 0.281 174 R C -0.516 175.904 176.300 0.201 0.000 0.988 174 R CA 1.579 57.789 56.100 0.184 0.000 1.077 174 R CB 0.225 30.589 30.300 0.108 0.000 0.932 174 R HN 0.519 8.958 8.270 0.281 0.000 0.409 175 D N -1.231 119.268 120.400 0.166 0.000 3.077 175 D HA -0.251 nan 4.640 nan 0.000 0.212 175 D C -0.857 175.636 176.300 0.322 0.000 1.125 175 D CA 1.160 55.256 54.000 0.160 0.000 0.970 175 D CB -0.590 40.180 40.800 -0.051 0.000 1.110 175 D HN 0.198 8.656 8.370 0.146 0.000 0.419 176 F N -0.184 119.885 119.950 0.197 0.000 2.607 176 F HA -0.271 nan 4.527 nan 0.000 0.374 176 F C -1.668 174.192 175.800 0.100 0.000 1.104 176 F CA 1.807 59.899 58.000 0.154 0.000 1.296 176 F CB 0.565 39.647 39.000 0.136 0.000 1.085 176 F HN -0.513 8.006 8.300 0.441 0.045 0.584 177 D N 5.808 125.975 120.400 -0.389 0.000 2.781 177 D HA 0.035 nan 4.640 nan 0.000 0.295 177 D C 0.126 176.205 176.300 -0.368 0.000 1.143 177 D CA -1.425 52.447 54.000 -0.215 0.000 1.076 177 D CB 3.278 43.925 40.800 -0.255 0.000 1.444 177 D HN -0.278 7.473 8.370 -1.033 0.000 0.567 178 N N -1.603 117.110 118.700 0.022 0.000 2.680 178 N HA -0.456 nan 4.740 nan 0.000 0.230 178 N C 1.485 176.817 175.510 -0.296 0.000 0.844 178 N CA 3.136 56.197 53.050 0.018 0.000 1.412 178 N CB -0.577 37.880 38.487 -0.049 0.000 0.995 178 N HN 0.468 8.843 8.380 -0.008 0.000 0.622 179 L N -2.543 118.405 121.223 -0.457 0.000 2.408 179 L HA 0.093 nan 4.340 nan 0.000 0.215 179 L C -0.337 176.310 176.870 -0.372 0.000 1.081 179 L CA 0.863 55.368 54.840 -0.558 0.000 0.840 179 L CB 0.907 42.549 42.059 -0.695 0.000 1.002 179 L HN -0.609 7.567 8.230 -0.405 -0.189 0.468 180 Q N -3.552 115.976 119.800 -0.452 0.000 2.458 180 Q HA 0.639 nan 4.340 nan 0.000 0.282 180 Q C -1.672 174.173 176.000 -0.259 0.000 1.106 180 Q CA -1.715 53.830 55.803 -0.430 0.000 0.814 180 Q CB 4.680 32.954 28.738 -0.774 0.000 1.425 180 Q HN -0.108 7.874 8.270 -0.481 0.000 0.437 181 L N -1.211 119.976 121.223 -0.060 0.000 2.329 181 L HA 0.527 nan 4.340 nan 0.000 0.279 181 L C -1.576 175.461 176.870 0.277 0.000 1.014 181 L CA -1.661 53.227 54.840 0.081 0.000 0.814 181 L CB 3.307 45.347 42.059 -0.032 0.000 1.257 181 L HN 0.630 8.726 8.230 -0.045 0.108 0.424 182 c N 5.810 124.594 118.600 0.306 0.000 2.255 182 c HA 0.537 nan 4.570 nan 0.000 0.326 182 c C -1.466 172.658 174.090 0.057 0.000 1.258 182 c CA -1.297 55.159 56.329 0.211 0.000 1.676 182 c CB -0.613 41.903 42.510 0.010 0.000 2.314 182 c HN 0.701 9.069 8.230 0.230 0.000 0.509 183 V N 8.713 128.659 119.914 0.053 0.000 2.483 183 V HA 0.748 nan 4.120 nan 0.000 0.297 183 V C -1.383 174.724 176.094 0.022 0.000 1.027 183 V CA -1.747 60.507 62.300 -0.078 0.000 0.855 183 V CB 2.218 33.763 31.823 -0.463 0.000 0.995 183 V HN 0.688 8.971 8.190 0.155 0.000 0.424 184 G N 6.727 115.521 108.800 -0.009 0.000 3.233 184 G HA2 -0.310 nan 3.960 nan 0.000 0.686 184 G HA3 -0.310 nan 3.960 nan 0.000 0.686 184 G C -2.267 172.650 174.900 0.027 0.000 1.153 184 G CA -0.614 44.501 45.100 0.025 0.000 0.853 184 G HN 0.383 8.646 8.290 -0.045 0.000 0.582 185 N N 2.149 120.855 118.700 0.011 0.000 2.097 185 N HA -0.115 nan 4.740 nan 0.000 0.184 185 N C -0.460 175.054 175.510 0.006 0.000 1.082 185 N CA 0.757 53.810 53.050 0.004 0.000 0.909 185 N CB 0.441 38.926 38.487 -0.004 0.000 1.051 185 N HN 0.259 8.643 8.380 0.006 0.000 0.449 186 K N -4.040 116.355 120.400 -0.008 0.000 1.154 186 K HA -0.213 nan 4.320 nan 0.000 0.809 186 K C -0.916 175.682 176.600 -0.005 0.000 2.382 186 K CA 0.357 56.641 56.287 -0.006 0.000 1.525 186 K CB -0.727 31.773 32.500 -0.001 0.000 2.768 186 K HN 0.190 8.437 8.250 -0.005 0.000 0.182 187 T N -0.679 113.872 114.554 -0.005 0.000 3.040 187 T HA 0.019 nan 4.350 nan 0.000 0.252 187 T C -0.261 174.439 174.700 -0.001 0.000 1.064 187 T CA 0.434 62.528 62.100 -0.011 0.000 1.110 187 T CB 0.281 69.139 68.868 -0.017 0.000 0.921 187 T HN 0.206 8.443 8.240 -0.004 0.000 0.480 188 K N 0.854 121.261 120.400 0.011 0.000 2.550 188 K HA -0.077 nan 4.320 nan 0.000 0.280 188 K C -1.423 175.207 176.600 0.049 0.000 0.987 188 K CA 0.837 57.140 56.287 0.027 0.000 1.048 188 K CB 0.473 32.988 32.500 0.024 0.000 0.879 188 K HN -0.277 7.977 8.250 0.008 0.000 0.491 189 S N 1.386 117.132 115.700 0.076 0.000 2.686 189 S HA 0.110 nan 4.470 nan 0.000 0.273 189 S C -2.399 172.305 174.600 0.174 0.000 1.060 189 S CA 0.054 58.331 58.200 0.129 0.000 0.845 189 S CB 2.302 65.570 63.200 0.112 0.000 1.086 189 S HN -0.042 8.311 8.310 0.072 0.000 0.461 190 A N 1.954 124.914 122.820 0.234 0.000 2.293 190 A HA 0.653 nan 4.320 nan 0.000 0.302 190 A C -1.833 175.924 177.584 0.288 0.000 1.119 190 A CA -0.878 51.291 52.037 0.220 0.000 0.823 190 A CB 1.265 20.379 19.000 0.190 0.000 1.097 190 A HN 0.337 8.648 8.150 0.269 0.000 0.491 191 F N 1.931 121.905 119.950 0.041 0.000 2.950 191 F HA 0.225 nan 4.527 nan 0.000 0.327 191 F C -1.992 173.808 175.800 0.001 0.000 1.197 191 F CA -2.370 55.650 58.000 0.032 0.000 0.954 191 F CB 3.918 42.951 39.000 0.054 0.000 1.442 191 F HN 0.659 9.440 8.300 0.204 -0.359 0.509 192 K N 1.785 121.585 120.400 -1.000 0.000 2.530 192 K HA -0.281 nan 4.320 nan 0.000 0.280 192 K C 0.716 177.053 176.600 -0.438 0.000 1.004 192 K CA 2.308 58.175 56.287 -0.700 0.000 1.071 192 K CB -0.432 31.573 32.500 -0.824 0.000 0.876 192 K HN 0.510 7.226 8.250 -2.556 0.000 0.487 193 G N 5.170 113.669 108.800 -0.502 0.000 2.308 193 G HA2 -0.351 nan 3.960 nan 0.000 0.221 193 G HA3 -0.351 nan 3.960 nan 0.000 0.221 193 G C 0.545 175.345 174.900 -0.166 0.000 1.032 193 G CA 0.844 45.545 45.100 -0.664 0.000 0.623 193 G HN 0.867 8.862 8.290 -0.493 0.000 0.506 194 D N 2.106 122.470 120.400 -0.060 0.000 2.355 194 D HA 0.028 nan 4.640 nan 0.000 0.218 194 D C 0.169 176.456 176.300 -0.022 0.000 1.004 194 D CA 1.084 55.107 54.000 0.039 0.000 0.880 194 D CB 0.281 41.117 40.800 0.061 0.000 0.911 194 D HN 0.320 8.422 8.370 -0.116 0.199 0.528 195 S N -0.773 114.863 115.700 -0.106 0.000 2.573 195 S HA -0.258 nan 4.470 nan 0.000 0.297 195 S C 1.169 175.740 174.600 -0.049 0.000 1.280 195 S CA 2.347 60.484 58.200 -0.105 0.000 1.061 195 S CB -0.332 62.787 63.200 -0.135 0.000 0.812 195 S HN -0.180 7.974 8.310 -0.163 0.059 0.500 196 G N 5.519 114.304 108.800 -0.026 0.000 2.268 196 G HA2 -0.397 nan 3.960 nan 0.000 0.240 196 G HA3 -0.397 nan 3.960 nan 0.000 0.240 196 G C -0.621 174.380 174.900 0.168 0.000 1.010 196 G CA 0.344 45.471 45.100 0.045 0.000 0.618 196 G HN 0.585 8.837 8.290 -0.064 0.000 0.516 197 G N 1.405 110.301 108.800 0.159 0.000 2.483 197 G HA2 0.208 nan 3.960 nan 0.000 0.248 197 G HA3 0.208 nan 3.960 nan 0.000 0.248 197 G C -2.605 172.432 174.900 0.228 0.000 1.248 197 G CA -1.719 43.527 45.100 0.243 0.000 0.838 197 G HN -0.138 8.124 8.290 0.090 0.082 0.566 198 P HA 0.330 nan 4.420 nan 0.000 0.279 198 P C -2.096 175.201 177.300 -0.006 0.000 1.252 198 P CA -1.105 61.925 63.100 -0.116 0.000 0.811 198 P CB 1.588 32.691 31.700 -0.996 0.000 1.035 199 L N 0.678 121.912 121.223 0.018 0.000 2.272 199 L HA 0.547 nan 4.340 nan 0.000 0.289 199 L C -1.858 174.938 176.870 -0.123 0.000 1.032 199 L CA -1.109 53.726 54.840 -0.007 0.000 0.810 199 L CB 1.928 43.938 42.059 -0.082 0.000 1.205 199 L HN -0.079 8.060 8.230 0.010 0.097 0.422 200 L N 7.830 128.982 121.223 -0.119 0.000 2.282 200 L HA 0.623 nan 4.340 nan 0.000 0.288 200 L C -1.860 174.952 176.870 -0.097 0.000 1.033 200 L CA -0.612 54.145 54.840 -0.138 0.000 0.807 200 L CB 2.700 44.691 42.059 -0.112 0.000 1.209 200 L HN 0.949 9.029 8.230 -0.076 0.105 0.423 201 c N 6.559 125.104 118.600 -0.092 0.000 2.316 201 c HA 0.564 nan 4.570 nan 0.000 0.324 201 c C -0.818 173.241 174.090 -0.052 0.000 1.226 201 c CA -1.070 55.217 56.329 -0.070 0.000 1.450 201 c CB -0.883 41.583 42.510 -0.072 0.000 2.123 201 c HN 1.025 9.090 8.230 -0.101 0.105 0.454 208 V N 0.706 120.568 119.914 -0.087 0.000 2.680 208 V HA 0.297 nan 4.120 nan 0.000 0.309 208 V C -1.775 174.241 176.094 -0.130 0.000 1.052 208 V CA -1.918 60.325 62.300 -0.096 0.000 0.908 208 V CB 2.812 34.602 31.823 -0.055 0.000 1.001 208 V HN -0.509 7.466 8.190 -0.075 0.170 0.431 209 A N 4.502 127.230 122.820 -0.153 0.000 2.354 209 A HA 0.307 nan 4.320 nan 0.000 0.281 209 A C -0.577 176.972 177.584 -0.058 0.000 1.174 209 A CA -0.014 51.900 52.037 -0.205 0.000 0.828 209 A CB 0.271 19.034 19.000 -0.395 0.000 1.099 209 A HN -0.145 7.932 8.150 -0.122 0.000 0.516 210 Q N 2.387 122.149 119.800 -0.062 0.000 2.353 210 Q HA 0.275 nan 4.340 nan 0.000 0.240 210 Q C -0.225 175.783 176.000 0.013 0.000 0.868 210 Q CA 0.947 56.735 55.803 -0.025 0.000 0.944 210 Q CB 2.709 31.405 28.738 -0.071 0.000 1.104 210 Q HN 0.395 8.604 8.270 -0.101 0.000 0.531 211 G N -2.763 106.060 108.800 0.038 0.000 2.766 211 G HA2 0.689 nan 3.960 nan 0.000 0.288 211 G HA3 0.689 nan 3.960 nan 0.000 0.288 211 G C -3.097 171.955 174.900 0.253 0.000 1.408 211 G CA -0.777 44.414 45.100 0.152 0.000 0.852 211 G HN -0.656 7.629 8.290 -0.008 0.000 0.487 212 I N -0.940 119.812 120.570 0.302 0.000 2.534 212 I HA 0.368 nan 4.170 nan 0.000 0.288 212 I C -0.725 175.353 176.117 -0.066 0.000 1.077 212 I CA -1.074 60.343 61.300 0.197 0.000 1.051 212 I CB 4.234 42.318 38.000 0.140 0.000 1.234 212 I HN -0.234 8.233 8.210 0.298 -0.079 0.425 213 V N 7.292 127.011 119.914 -0.324 0.000 2.557 213 V HA -0.165 nan 4.120 nan 0.000 0.301 213 V C -0.639 175.193 176.094 -0.436 0.000 1.026 213 V CA 1.789 63.546 62.300 -0.905 0.000 1.137 213 V CB -1.716 29.768 31.823 -0.565 0.000 0.917 213 V HN 0.436 8.579 8.190 -0.078 0.000 0.484 214 S N 7.979 123.418 115.700 -0.435 0.000 3.142 214 S HA 0.434 nan 4.470 nan 0.000 0.223 214 S C -1.488 173.117 174.600 0.009 0.000 0.939 214 S CA 0.416 58.540 58.200 -0.127 0.000 0.826 214 S CB 2.534 65.705 63.200 -0.049 0.000 0.823 214 S HN 0.018 7.913 8.310 -0.693 0.000 0.612 215 Y N -4.864 115.287 120.300 -0.248 0.000 2.764 215 Y HA 0.356 nan 4.550 nan 0.000 0.331 215 Y C -2.113 173.661 175.900 -0.209 0.000 1.280 215 Y CA -1.255 56.724 58.100 -0.203 0.000 1.065 215 Y CB 1.895 40.229 38.460 -0.210 0.000 1.319 215 Y HN -0.260 7.814 8.280 -0.343 0.000 0.453 216 G N -2.085 106.692 108.800 -0.038 0.000 2.427 216 G HA2 0.189 nan 3.960 nan 0.000 0.306 216 G HA3 0.189 nan 3.960 nan 0.000 0.306 216 G C -1.769 173.337 174.900 0.345 0.000 1.280 216 G CA -0.089 45.012 45.100 0.003 0.000 0.837 216 G HN -0.041 8.395 8.290 0.244 0.000 0.482 217 R N -0.011 120.767 120.500 0.464 0.000 2.641 217 R HA 0.134 nan 4.340 nan 0.000 0.269 217 R C 2.092 178.617 176.300 0.375 0.000 1.074 217 R CA -0.015 56.332 56.100 0.412 0.000 1.133 217 R CB 0.448 30.952 30.300 0.340 0.000 1.029 217 R HN 0.404 8.964 8.270 0.485 0.000 0.488 218 S N 1.639 117.522 115.700 0.306 0.000 2.447 218 S HA -0.206 nan 4.470 nan 0.000 0.233 218 S C -0.260 174.508 174.600 0.280 0.000 1.006 218 S CA 2.444 60.836 58.200 0.319 0.000 0.957 218 S CB -0.022 63.302 63.200 0.206 0.000 0.773 218 S HN 0.477 8.945 8.310 0.264 0.000 0.507 219 D N -3.134 117.359 120.400 0.155 0.000 2.328 219 D HA -0.016 nan 4.640 nan 0.000 0.226 219 D C -0.726 175.502 176.300 -0.121 0.000 1.066 219 D CA -0.888 53.128 54.000 0.027 0.000 0.861 219 D CB -1.493 39.322 40.800 0.024 0.000 0.912 219 D HN -0.589 7.850 8.370 0.171 0.033 0.521 220 A N -1.511 121.225 122.820 -0.140 0.000 2.847 220 A HA -0.491 nan 4.320 nan 0.000 0.263 220 A C -0.329 177.184 177.584 -0.118 0.000 1.391 220 A CA 1.217 53.041 52.037 -0.356 0.000 0.866 220 A CB -1.886 16.424 19.000 -1.150 0.000 1.057 220 A HN -0.240 7.766 8.150 0.102 0.205 0.673 225 P HA 0.016 nan 4.420 nan 0.000 0.272 225 P C -1.324 176.187 177.300 0.353 0.000 1.223 225 P CA -0.272 62.977 63.100 0.247 0.000 0.784 225 P CB 1.053 32.884 31.700 0.218 0.000 0.923 226 A N -1.249 121.730 122.820 0.264 0.000 2.330 226 A HA 0.677 nan 4.320 nan 0.000 0.329 226 A C -1.632 176.015 177.584 0.104 0.000 1.135 226 A CA -2.012 50.108 52.037 0.140 0.000 0.817 226 A CB 2.978 22.101 19.000 0.206 0.000 1.269 226 A HN 0.350 8.556 8.150 0.260 0.100 0.469 227 V N -3.046 116.683 119.914 -0.308 0.000 2.481 227 V HA 0.894 nan 4.120 nan 0.000 0.286 227 V C -1.841 174.217 176.094 -0.061 0.000 1.042 227 V CA -2.492 59.686 62.300 -0.204 0.000 0.928 227 V CB 0.855 32.272 31.823 -0.678 0.000 0.986 227 V HN 0.387 8.074 8.190 -0.660 0.107 0.462 228 F N 6.281 126.139 119.950 -0.153 0.000 2.538 228 F HA 0.668 nan 4.527 nan 0.000 0.325 228 F C -0.124 175.603 175.800 -0.122 0.000 1.066 228 F CA -2.686 55.255 58.000 -0.100 0.000 0.946 228 F CB 4.011 42.979 39.000 -0.054 0.000 1.199 228 F HN 0.598 9.097 8.300 0.331 0.000 0.473 229 T N 4.339 118.936 114.554 0.073 0.000 2.869 229 T HA 0.190 nan 4.350 nan 0.000 0.295 229 T C -1.094 173.649 174.700 0.071 0.000 0.987 229 T CA 0.651 62.752 62.100 0.002 0.000 1.109 229 T CB 0.177 69.005 68.868 -0.067 0.000 0.932 229 T HN 0.552 8.729 8.240 0.064 0.102 0.518 230 R N 7.676 128.206 120.500 0.050 0.000 2.235 230 R HA 0.272 nan 4.340 nan 0.000 0.338 230 R C 1.698 178.099 176.300 0.169 0.000 1.087 230 R CA -1.036 55.074 56.100 0.017 0.000 0.948 230 R CB -0.026 30.185 30.300 -0.147 0.000 1.099 230 R HN 0.516 8.710 8.270 0.030 0.094 0.483 231 I N 3.060 123.736 120.570 0.176 0.000 2.361 231 I HA -0.373 nan 4.170 nan 0.000 0.251 231 I C 1.105 177.357 176.117 0.225 0.000 1.133 231 I CA 3.167 64.626 61.300 0.265 0.000 1.413 231 I CB -0.527 37.623 38.000 0.249 0.000 1.073 231 I HN 0.482 8.764 8.210 0.121 0.000 0.424 232 S N 1.966 117.734 115.700 0.112 0.000 2.380 232 S HA -0.434 nan 4.470 nan 0.000 0.229 232 S C 2.189 176.788 174.600 -0.001 0.000 1.043 232 S CA 3.608 61.843 58.200 0.058 0.000 1.038 232 S CB -1.117 62.082 63.200 -0.000 0.000 0.872 232 S HN 0.294 8.644 8.310 0.067 0.000 0.456 233 H N 3.833 122.818 119.070 -0.141 0.000 2.456 233 H HA -0.221 nan 4.556 nan 0.000 0.296 233 H C 0.776 175.827 175.328 -0.462 0.000 1.079 233 H CA 2.913 58.763 56.048 -0.330 0.000 1.322 233 H CB 0.185 29.661 29.762 -0.477 0.000 1.388 233 H HN -0.570 7.739 8.280 0.068 0.011 0.538 234 Y N -4.048 116.260 120.300 0.014 0.000 2.457 234 Y HA 0.119 nan 4.550 nan 0.000 0.263 234 Y C 0.133 176.082 175.900 0.081 0.000 1.164 234 Y CA 0.373 58.502 58.100 0.047 0.000 1.274 234 Y CB -0.051 38.464 38.460 0.092 0.000 1.097 234 Y HN -0.082 8.108 8.280 0.128 0.167 0.523 235 R N 1.307 121.871 120.500 0.107 0.000 2.136 235 R HA -0.325 nan 4.340 nan 0.000 0.242 235 R C -1.094 175.252 176.300 0.077 0.000 1.131 235 R CA 5.137 61.302 56.100 0.109 0.000 0.937 235 R CB -2.368 27.992 30.300 0.101 0.000 0.863 235 R HN -0.349 7.771 8.270 0.045 0.177 0.435 236 P HA -0.201 nan 4.420 nan 0.000 0.215 236 P C 1.152 178.501 177.300 0.081 0.000 1.153 236 P CA 3.242 66.362 63.100 0.033 0.000 0.853 236 P CB -0.405 31.293 31.700 -0.004 0.000 0.788 237 W N -1.179 120.102 121.300 -0.032 0.000 2.381 237 W HA -0.311 nan 4.660 nan 0.000 0.301 237 W C 1.549 178.011 176.519 -0.095 0.000 1.205 237 W CA 3.919 61.256 57.345 -0.013 0.000 1.285 237 W CB -0.011 29.529 29.460 0.134 0.000 1.133 237 W HN -0.680 7.681 8.180 0.301 0.000 0.521 238 I N -1.323 119.242 120.570 -0.008 0.000 2.163 238 I HA -0.808 nan 4.170 nan 0.000 0.243 238 I C 1.833 177.660 176.117 -0.484 0.000 1.085 238 I CA 4.736 65.792 61.300 -0.406 0.000 1.347 238 I CB -0.537 37.212 38.000 -0.418 0.000 1.044 238 I HN 0.182 8.557 8.210 0.275 0.000 0.408 239 N N -0.595 117.956 118.700 -0.249 0.000 2.104 239 N HA -0.427 nan 4.740 nan 0.000 0.190 239 N C 2.608 177.968 175.510 -0.251 0.000 1.024 239 N CA 3.251 56.193 53.050 -0.180 0.000 0.853 239 N CB -0.163 38.295 38.487 -0.048 0.000 1.008 239 N HN -0.023 8.216 8.380 -0.129 0.064 0.424 240 Q N 0.057 119.690 119.800 -0.279 0.000 2.020 240 Q HA -0.338 nan 4.340 nan 0.000 0.202 240 Q C 2.495 178.247 176.000 -0.413 0.000 0.982 240 Q CA 3.244 58.878 55.803 -0.281 0.000 0.838 240 Q CB 0.097 28.698 28.738 -0.227 0.000 0.899 240 Q HN -0.033 7.891 8.270 -0.248 0.197 0.423 241 I N 0.035 120.198 120.570 -0.679 0.000 2.179 241 I HA -0.517 nan 4.170 nan 0.000 0.242 241 I C 2.048 177.732 176.117 -0.720 0.000 1.088 241 I CA 3.944 64.748 61.300 -0.826 0.000 1.357 241 I CB -0.099 37.142 38.000 -1.266 0.000 1.051 241 I HN -0.277 7.437 8.210 -0.825 0.000 0.409 242 L N -1.178 119.608 121.223 -0.728 0.000 2.127 242 L HA -0.352 nan 4.340 nan 0.000 0.211 242 L C 2.132 178.805 176.870 -0.328 0.000 1.089 242 L CA 3.111 57.569 54.840 -0.637 0.000 0.757 242 L CB -0.725 41.031 42.059 -0.506 0.000 0.899 242 L HN 0.140 7.929 8.230 -0.736 0.000 0.434 243 Q N -2.551 117.092 119.800 -0.262 0.000 2.354 243 Q HA -0.041 nan 4.340 nan 0.000 0.203 243 Q C 0.908 176.833 176.000 -0.125 0.000 0.933 243 Q CA 0.881 56.594 55.803 -0.150 0.000 0.901 243 Q CB -0.108 28.562 28.738 -0.114 0.000 1.007 243 Q HN -0.303 7.764 8.270 -0.306 0.020 0.495 244 A N -2.861 119.854 122.820 -0.175 0.000 2.081 244 A HA -0.032 nan 4.320 nan 0.000 0.214 244 A C 0.150 177.691 177.584 -0.072 0.000 1.158 244 A CA 0.209 52.174 52.037 -0.120 0.000 0.724 244 A CB 0.022 18.931 19.000 -0.152 0.000 0.826 244 A HN -0.571 7.278 8.150 -0.259 0.146 0.463 245 N N 0.000 118.642 118.700 -0.097 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.093 53.050 0.072 0.000 0.885 245 N CB 0.000 38.549 38.487 0.104 0.000 1.341 245 N HN 0.000 8.032 8.380 -0.201 0.227 0.667