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 1ph8_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.985 176.000 -0.025 0.000 1.003 9 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 9 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 10 Q N 2.037 121.824 119.800 -0.022 0.000 2.313 10 Q HA 0.096 4.436 4.340 -0.001 0.000 0.266 10 Q C 0.211 176.168 176.000 -0.073 0.000 0.989 10 Q CA 0.865 56.638 55.803 -0.049 0.000 0.890 10 Q CB 1.141 29.865 28.738 -0.023 0.000 1.200 10 Q HN 0.732 nan 8.270 nan 0.000 0.396 11 Q N 1.741 121.440 119.800 -0.168 0.000 2.297 11 Q HA 0.093 4.433 4.340 -0.001 0.000 0.203 11 Q C -0.063 175.818 176.000 -0.199 0.000 0.931 11 Q CA 0.480 56.160 55.803 -0.204 0.000 0.885 11 Q CB 0.518 29.033 28.738 -0.373 0.000 0.991 11 Q HN 0.634 nan 8.270 nan 0.000 0.498 12 S N 0.404 115.934 115.700 -0.282 0.000 2.423 12 S HA 0.308 4.777 4.470 -0.001 0.000 0.302 12 S C 0.955 175.559 174.600 0.007 0.000 1.143 12 S CA -0.110 58.064 58.200 -0.043 0.000 1.080 12 S CB 0.901 64.170 63.200 0.115 0.000 1.081 12 S HN 0.338 nan 8.310 nan 0.000 0.522 13 A N 6.054 128.867 122.820 -0.012 0.000 1.908 13 A HA -0.032 4.287 4.320 -0.001 0.000 0.218 13 A C 1.733 179.376 177.584 0.098 0.000 1.181 13 A CA 1.456 53.494 52.037 0.001 0.000 0.627 13 A CB -0.956 17.995 19.000 -0.082 0.000 0.818 13 A HN 0.908 nan 8.150 nan 0.000 0.445 14 F N -0.374 119.529 119.950 -0.078 0.000 2.134 14 F HA -0.193 4.334 4.527 -0.001 0.000 0.299 14 F C 2.502 178.071 175.800 -0.385 0.000 1.097 14 F CA 1.468 59.310 58.000 -0.263 0.000 1.264 14 F CB -0.079 38.686 39.000 -0.391 0.000 1.001 14 F HN 0.226 nan 8.300 nan 0.000 0.479 15 K N 0.765 121.065 120.400 -0.167 0.000 2.057 15 K HA -0.266 4.054 4.320 -0.001 0.000 0.207 15 K C 2.122 178.649 176.600 -0.121 0.000 1.049 15 K CA 1.609 57.668 56.287 -0.379 0.000 0.931 15 K CB -0.231 32.048 32.500 -0.368 0.000 0.714 15 K HN 0.226 nan 8.250 nan 0.000 0.440 16 Q N 0.490 120.290 119.800 -0.001 0.000 2.079 16 Q HA -0.139 4.201 4.340 -0.001 0.000 0.200 16 Q C 2.093 178.184 176.000 0.151 0.000 0.974 16 Q CA 1.304 57.149 55.803 0.071 0.000 0.840 16 Q CB -0.006 28.775 28.738 0.071 0.000 0.898 16 Q HN 0.358 nan 8.270 nan 0.000 0.430 17 L N -0.574 120.777 121.223 0.212 0.000 2.005 17 L HA -0.195 4.144 4.340 -0.001 0.000 0.207 17 L C 2.220 179.283 176.870 0.322 0.000 1.072 17 L CA 1.158 56.185 54.840 0.311 0.000 0.744 17 L CB -0.458 41.835 42.059 0.389 0.000 0.895 17 L HN 0.312 nan 8.230 nan 0.000 0.433 18 Y N -0.104 120.204 120.300 0.014 0.000 2.242 18 Y HA -0.209 4.341 4.550 -0.001 0.000 0.291 18 Y C 2.826 178.907 175.900 0.301 0.000 1.137 18 Y CA 1.370 59.500 58.100 0.050 0.000 1.181 18 Y CB -1.175 37.137 38.460 -0.246 0.000 0.989 18 Y HN 0.142 nan 8.280 nan 0.000 0.527 19 T N -0.453 114.339 114.554 0.396 0.000 2.737 19 T HA -0.173 4.176 4.350 -0.001 0.000 0.265 19 T C 1.760 176.638 174.700 0.298 0.000 1.038 19 T CA 1.574 63.915 62.100 0.402 0.000 1.144 19 T CB -0.212 68.798 68.868 0.238 0.000 0.866 19 T HN 0.371 nan 8.240 nan 0.000 0.434 20 E N 0.315 120.648 120.200 0.222 0.000 2.153 20 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 20 E C 2.112 178.809 176.600 0.162 0.000 0.988 20 E CA 0.687 57.193 56.400 0.178 0.000 0.811 20 E CB -0.186 29.607 29.700 0.154 0.000 0.746 20 E HN 0.226 nan 8.360 nan 0.000 0.466 21 L N -0.102 121.208 121.223 0.144 0.000 2.027 21 L HA -0.132 4.207 4.340 -0.001 0.000 0.206 21 L C 1.900 178.725 176.870 -0.075 0.000 1.074 21 L CA 1.642 56.494 54.840 0.021 0.000 0.745 21 L CB -0.437 41.555 42.059 -0.113 0.000 0.898 21 L HN 0.043 nan 8.230 nan 0.000 0.433 22 F N -0.074 119.842 119.950 -0.056 0.000 2.186 22 F HA -0.151 4.375 4.527 -0.001 0.000 0.299 22 F C 2.056 177.879 175.800 0.038 0.000 1.090 22 F CA 1.143 59.021 58.000 -0.203 0.000 1.307 22 F CB -0.307 38.547 39.000 -0.244 0.000 1.019 22 F HN 0.220 nan 8.300 nan 0.000 0.489 23 N N -0.262 118.616 118.700 0.296 0.000 2.521 23 N HA -0.074 4.665 4.740 -0.001 0.000 0.188 23 N C 0.147 175.789 175.510 0.219 0.000 1.146 23 N CA 0.609 53.822 53.050 0.272 0.000 0.893 23 N CB -0.291 38.331 38.487 0.225 0.000 0.975 23 N HN 0.267 nan 8.380 nan 0.000 0.451 24 N N 1.128 119.941 118.700 0.188 0.000 2.541 24 N HA -0.014 4.726 4.740 -0.001 0.000 0.297 24 N C -0.751 174.859 175.510 0.167 0.000 1.503 24 N CA 0.057 53.198 53.050 0.151 0.000 0.919 24 N CB 0.410 38.961 38.487 0.108 0.000 1.305 24 N HN 0.314 nan 8.380 nan 0.000 0.501 25 E N -0.612 119.758 120.200 0.284 0.000 2.165 25 E HA -0.291 4.059 4.350 -0.001 0.000 0.203 25 E C 0.723 177.443 176.600 0.200 0.000 1.335 25 E CA 0.719 57.352 56.400 0.389 0.000 0.708 25 E CB -2.165 27.728 29.700 0.321 0.000 1.105 25 E HN 0.398 nan 8.360 nan 0.000 0.346 26 G N 0.807 109.577 108.800 -0.049 0.000 2.216 26 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.269 26 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.269 26 G C 0.126 175.035 174.900 0.015 0.000 0.981 26 G CA 0.510 45.515 45.100 -0.159 0.000 0.658 26 G HN 0.691 nan 8.290 nan 0.000 0.539 27 D N -0.045 120.405 120.400 0.083 0.000 2.416 27 D HA 0.208 4.848 4.640 -0.001 0.000 0.240 27 D C 1.221 177.597 176.300 0.127 0.000 1.250 27 D CA -0.663 53.399 54.000 0.103 0.000 0.967 27 D CB -0.295 40.559 40.800 0.090 0.000 1.059 27 D HN 0.083 nan 8.370 nan 0.000 0.512 28 F N 3.145 123.078 119.950 -0.027 0.000 2.307 28 F HA -0.210 4.316 4.527 -0.001 0.000 0.301 28 F C 2.380 178.171 175.800 -0.015 0.000 1.076 28 F CA 1.447 59.431 58.000 -0.027 0.000 1.383 28 F CB -0.214 38.765 39.000 -0.035 0.000 1.055 28 F HN 0.374 nan 8.300 nan 0.000 0.526 29 S N -0.263 115.386 115.700 -0.084 0.000 2.383 29 S HA -0.184 4.285 4.470 -0.001 0.000 0.227 29 S C 1.939 176.443 174.600 -0.159 0.000 1.026 29 S CA 1.035 59.127 58.200 -0.179 0.000 0.981 29 S CB -0.616 62.544 63.200 -0.067 0.000 0.818 29 S HN 0.492 nan 8.310 nan 0.000 0.472 30 K N 0.725 121.082 120.400 -0.071 0.000 2.439 30 K HA 0.227 4.547 4.320 -0.001 0.000 0.197 30 K C 0.522 177.094 176.600 -0.046 0.000 1.041 30 K CA 0.127 56.391 56.287 -0.038 0.000 0.970 30 K CB -0.228 32.280 32.500 0.013 0.000 0.773 30 K HN 0.286 nan 8.250 nan 0.000 0.479 31 V N 1.816 121.676 119.914 -0.091 0.000 2.811 31 V HA -0.022 4.098 4.120 -0.001 0.000 0.302 31 V C 0.028 176.066 176.094 -0.092 0.000 1.063 31 V CA -0.098 62.169 62.300 -0.054 0.000 1.088 31 V CB 1.365 33.181 31.823 -0.011 0.000 0.982 31 V HN 0.214 nan 8.190 nan 0.000 0.485 32 S N 4.013 119.704 115.700 -0.015 0.000 2.599 32 S HA -0.055 4.414 4.470 -0.001 0.000 0.303 32 S C 1.391 175.964 174.600 -0.046 0.000 1.267 32 S CA 0.439 58.632 58.200 -0.011 0.000 1.055 32 S CB 0.837 64.060 63.200 0.038 0.000 0.790 32 S HN 1.115 nan 8.310 nan 0.000 0.500 33 S N 2.444 118.112 115.700 -0.054 0.000 2.425 33 S HA -0.119 4.350 4.470 -0.001 0.000 0.225 33 S C 1.397 175.989 174.600 -0.015 0.000 1.024 33 S CA 0.526 58.682 58.200 -0.074 0.000 0.951 33 S CB -0.409 62.748 63.200 -0.071 0.000 0.796 33 S HN 0.845 nan 8.310 nan 0.000 0.498 34 N N 1.905 120.615 118.700 0.017 0.000 2.626 34 N HA -0.002 4.737 4.740 -0.001 0.000 0.193 34 N C 1.100 176.666 175.510 0.092 0.000 1.213 34 N CA 0.457 53.535 53.050 0.047 0.000 0.914 34 N CB -0.432 38.081 38.487 0.043 0.000 0.994 34 N HN 0.487 nan 8.380 nan 0.000 0.447 35 L N -0.620 120.674 121.223 0.118 0.000 2.781 35 L HA 0.197 4.536 4.340 -0.001 0.000 0.245 35 L C 0.957 178.044 176.870 0.361 0.000 1.118 35 L CA -0.002 54.973 54.840 0.225 0.000 0.918 35 L CB 0.290 42.492 42.059 0.238 0.000 1.246 35 L HN -0.054 nan 8.230 nan 0.000 0.526 36 K N 2.161 122.665 120.400 0.173 0.000 2.790 36 K HA 0.055 4.374 4.320 -0.001 0.000 0.229 36 K C 0.075 176.718 176.600 0.072 0.000 1.040 36 K CA 0.004 56.292 56.287 0.002 0.000 1.211 36 K CB -0.185 32.165 32.500 -0.250 0.000 1.002 36 K HN 0.331 nan 8.250 nan 0.000 0.479 37 K N 0.090 120.670 120.400 0.300 0.000 2.109 37 K HA 0.384 4.703 4.320 -0.001 0.000 0.243 37 K C -2.765 174.118 176.600 0.472 0.000 1.006 37 K CA -2.203 54.247 56.287 0.273 0.000 0.917 37 K CB 0.076 32.698 32.500 0.202 0.000 1.081 37 K HN -0.295 nan 8.250 nan 0.000 0.468 38 P HA -0.061 nan 4.420 nan 0.000 0.267 38 P C -1.032 176.477 177.300 0.350 0.000 1.195 38 P CA 0.257 63.597 63.100 0.400 0.000 0.773 38 P CB 0.328 32.181 31.700 0.254 0.000 0.837 39 L N 2.233 123.628 121.223 0.287 0.000 2.377 39 L HA 0.371 4.711 4.340 -0.001 0.000 0.270 39 L C 0.451 177.395 176.870 0.123 0.000 0.991 39 L CA -0.646 54.274 54.840 0.133 0.000 0.851 39 L CB 1.345 43.387 42.059 -0.027 0.000 1.218 39 L HN 0.259 nan 8.230 nan 0.000 0.420 40 K N 3.642 124.095 120.400 0.089 0.000 2.262 40 K HA 0.575 4.894 4.320 -0.001 0.000 0.282 40 K C -1.246 175.386 176.600 0.055 0.000 1.066 40 K CA -0.305 56.036 56.287 0.091 0.000 0.901 40 K CB 0.688 33.234 32.500 0.076 0.000 1.089 40 K HN 0.655 nan 8.250 nan 0.000 0.476 41 C N 3.395 122.755 119.300 0.101 0.000 2.797 41 C HA 0.311 4.770 4.460 -0.001 0.000 0.306 41 C C -0.894 174.182 174.990 0.145 0.000 1.207 41 C CA -1.485 57.592 59.018 0.098 0.000 1.507 41 C CB 0.151 27.982 27.740 0.153 0.000 2.028 41 C HN 0.851 nan 8.230 nan 0.000 0.475 42 Y N 1.306 121.608 120.300 0.003 0.000 2.319 42 Y HA 0.530 5.080 4.550 -0.001 0.000 0.328 42 Y C -0.114 175.774 175.900 -0.019 0.000 1.133 42 Y CA -0.201 57.891 58.100 -0.013 0.000 1.265 42 Y CB 0.726 39.151 38.460 -0.059 0.000 1.218 42 Y HN 0.572 nan 8.280 nan 0.000 0.508 43 V N 8.682 128.144 119.914 -0.753 0.000 2.408 43 V HA 0.091 4.210 4.120 -0.001 0.000 0.267 43 V C 0.968 176.459 176.094 -1.005 0.000 1.047 43 V CA -0.207 61.663 62.300 -0.717 0.000 0.937 43 V CB 0.977 32.467 31.823 -0.554 0.000 0.999 43 V HN 0.958 nan 8.190 nan 0.000 0.472 44 K N 3.769 123.819 120.400 -0.584 0.000 2.098 44 K HA 0.122 4.441 4.320 -0.001 0.000 0.203 44 K C 0.425 176.817 176.600 -0.346 0.000 1.051 44 K CA 0.941 57.011 56.287 -0.362 0.000 0.957 44 K CB 0.440 32.797 32.500 -0.239 0.000 0.738 44 K HN 0.813 nan 8.250 nan 0.000 0.447 45 E N -1.540 118.409 120.200 -0.419 0.000 2.413 45 E HA 0.109 4.459 4.350 -0.001 0.000 0.277 45 E C -0.651 175.656 176.600 -0.489 0.000 0.958 45 E CA -0.330 55.870 56.400 -0.333 0.000 0.779 45 E CB 2.112 31.681 29.700 -0.219 0.000 1.278 45 E HN 0.137 nan 8.360 nan 0.000 0.456 46 S N -0.019 115.526 115.700 -0.259 0.000 2.651 46 S HA 0.225 4.694 4.470 -0.001 0.000 0.259 46 S C -0.368 174.362 174.600 0.217 0.000 1.073 46 S CA -0.208 57.920 58.200 -0.119 0.000 1.090 46 S CB 0.530 63.721 63.200 -0.015 0.000 1.042 46 S HN 0.534 nan 8.310 nan 0.000 0.581 47 Y N 1.049 121.321 120.300 -0.047 0.000 2.521 47 Y HA 0.481 5.030 4.550 -0.001 0.000 0.326 47 Y C -2.830 172.990 175.900 -0.133 0.000 1.176 47 Y CA -1.299 56.745 58.100 -0.094 0.000 1.079 47 Y CB 1.065 39.457 38.460 -0.113 0.000 1.341 47 Y HN -0.093 nan 8.280 nan 0.000 0.456 48 P HA 0.056 nan 4.420 nan 0.000 0.237 48 P C -0.929 175.825 177.300 -0.910 0.000 1.178 48 P CA 1.226 63.454 63.100 -1.452 0.000 0.766 48 P CB 0.185 31.179 31.700 -1.177 0.000 0.876 49 H N -0.912 118.047 119.070 -0.185 0.000 2.658 49 H HA 0.225 4.780 4.556 -0.001 0.000 0.337 49 H C -1.023 174.312 175.328 0.010 0.000 1.009 49 H CA -1.030 54.999 56.048 -0.032 0.000 1.231 49 H CB 0.925 30.739 29.762 0.087 0.000 1.508 49 H HN -0.040 nan 8.280 nan 0.000 0.517 50 F N 4.559 124.523 119.950 0.024 0.000 2.421 50 F HA 0.320 4.847 4.527 -0.001 0.000 0.358 50 F C -0.756 175.020 175.800 -0.039 0.000 1.115 50 F CA -0.399 57.599 58.000 -0.003 0.000 1.160 50 F CB 0.234 39.247 39.000 0.022 0.000 1.123 50 F HN 0.309 nan 8.300 nan 0.000 0.508 51 L N 7.660 128.755 121.223 -0.214 0.000 2.410 51 L HA 0.642 4.982 4.340 -0.001 0.000 0.270 51 L C -0.798 175.985 176.870 -0.146 0.000 0.983 51 L CA -1.194 53.600 54.840 -0.078 0.000 0.822 51 L CB 1.848 43.796 42.059 -0.185 0.000 1.285 51 L HN 0.418 nan 8.230 nan 0.000 0.409 52 V N -0.902 119.058 119.914 0.077 0.000 3.019 52 V HA 0.919 5.038 4.120 -0.001 0.000 0.317 52 V C -0.178 176.105 176.094 0.314 0.000 1.094 52 V CA -0.428 61.948 62.300 0.127 0.000 1.000 52 V CB 1.862 33.824 31.823 0.233 0.000 1.060 52 V HN 0.843 nan 8.190 nan 0.000 0.443 53 T N -0.524 114.200 114.554 0.283 0.000 2.907 53 T HA 0.579 4.928 4.350 -0.001 0.000 0.290 53 T C -0.442 174.253 174.700 -0.009 0.000 1.066 53 T CA 0.167 62.424 62.100 0.261 0.000 1.012 53 T CB 2.061 71.028 68.868 0.165 0.000 1.184 53 T HN 1.053 nan 8.240 nan 0.000 0.522 54 D N -0.822 119.429 120.400 -0.249 0.000 2.535 54 D HA 0.315 4.954 4.640 -0.001 0.000 0.229 54 D C 1.375 177.514 176.300 -0.268 0.000 1.238 54 D CA 0.375 54.091 54.000 -0.473 0.000 0.824 54 D CB -0.141 40.079 40.800 -0.967 0.000 1.045 54 D HN 1.225 nan 8.370 nan 0.000 0.500 55 G N -0.347 108.290 108.800 -0.272 0.000 2.195 55 G HA2 -0.339 3.621 3.960 -0.001 0.000 0.224 55 G HA3 -0.339 3.621 3.960 -0.001 0.000 0.224 55 G C 0.392 174.821 174.900 -0.786 0.000 0.990 55 G CA 0.390 45.180 45.100 -0.517 0.000 0.639 55 G HN 0.405 nan 8.290 nan 0.000 0.514 56 Y N -1.585 118.603 120.300 -0.187 0.000 2.965 56 Y HA 0.589 5.138 4.550 -0.001 0.000 0.242 56 Y C 0.867 176.452 175.900 -0.525 0.000 1.078 56 Y CA -0.461 57.425 58.100 -0.357 0.000 1.288 56 Y CB 0.565 38.809 38.460 -0.359 0.000 1.459 56 Y HN 0.134 nan 8.280 nan 0.000 0.438 57 F N 0.341 120.364 119.950 0.120 0.000 2.579 57 F HA 0.464 4.991 4.527 -0.001 0.000 0.324 57 F C -0.721 175.182 175.800 0.171 0.000 1.058 57 F CA -1.704 56.330 58.000 0.056 0.000 0.944 57 F CB 1.749 40.696 39.000 -0.088 0.000 1.245 57 F HN -0.169 nan 8.300 nan 0.000 0.477 58 F N 1.653 121.760 119.950 0.261 0.000 2.480 58 F HA 0.870 5.396 4.527 -0.001 0.000 0.329 58 F C -1.103 174.753 175.800 0.093 0.000 1.091 58 F CA -1.482 56.626 58.000 0.180 0.000 0.972 58 F CB 0.944 40.003 39.000 0.099 0.000 1.150 58 F HN 0.379 nan 8.300 nan 0.000 0.467 59 V N 0.239 120.302 119.914 0.249 0.000 3.160 59 V HA 0.972 5.092 4.120 -0.001 0.000 0.310 59 V C -0.910 175.230 176.094 0.078 0.000 1.181 59 V CA -1.010 61.280 62.300 -0.017 0.000 1.047 59 V CB 1.156 32.679 31.823 -0.499 0.000 1.068 59 V HN 1.441 nan 8.190 nan 0.000 0.441 60 A N 3.037 125.859 122.820 0.003 0.000 2.256 60 A HA 0.868 5.188 4.320 -0.001 0.000 0.317 60 A C -2.405 175.005 177.584 -0.290 0.000 1.318 60 A CA -1.729 50.239 52.037 -0.116 0.000 0.894 60 A CB 0.432 19.303 19.000 -0.215 0.000 1.165 60 A HN 0.800 nan 8.150 nan 0.000 0.525 61 P HA 0.267 nan 4.420 nan 0.000 0.278 61 P C -1.427 175.290 177.300 -0.972 0.000 1.238 61 P CA 0.066 62.801 63.100 -0.607 0.000 0.794 61 P CB 0.604 31.861 31.700 -0.738 0.000 0.955 62 Y N 1.560 121.431 120.300 -0.716 0.000 2.356 62 Y HA 0.372 4.921 4.550 -0.001 0.000 0.334 62 Y C 0.235 175.755 175.900 -0.633 0.000 0.958 62 Y CA -0.444 57.312 58.100 -0.574 0.000 1.196 62 Y CB 0.686 38.948 38.460 -0.329 0.000 1.137 62 Y HN 0.183 nan 8.280 nan 0.000 0.485 63 F N 1.681 121.511 119.950 -0.200 0.000 2.410 63 F HA 0.364 4.891 4.527 -0.001 0.000 0.348 63 F C 0.971 176.715 175.800 -0.094 0.000 1.106 63 F CA -1.006 56.872 58.000 -0.204 0.000 1.163 63 F CB 0.940 39.761 39.000 -0.300 0.000 1.129 63 F HN 0.368 nan 8.300 nan 0.000 0.516 64 T N -1.041 113.574 114.554 0.103 0.000 2.868 64 T HA 0.152 4.501 4.350 -0.001 0.000 0.292 64 T C 1.148 175.913 174.700 0.107 0.000 1.028 64 T CA -0.914 61.237 62.100 0.086 0.000 1.059 64 T CB 1.264 70.189 68.868 0.096 0.000 0.991 64 T HN 0.769 nan 8.240 nan 0.000 0.531 65 K N 0.385 120.835 120.400 0.084 0.000 2.211 65 K HA -0.161 4.159 4.320 -0.001 0.000 0.204 65 K C 1.923 178.570 176.600 0.078 0.000 1.047 65 K CA 1.396 57.725 56.287 0.071 0.000 0.935 65 K CB 0.006 32.543 32.500 0.062 0.000 0.728 65 K HN 0.672 nan 8.250 nan 0.000 0.452 66 E N 0.345 120.607 120.200 0.103 0.000 2.046 66 E HA -0.138 4.211 4.350 -0.001 0.000 0.190 66 E C 2.075 178.758 176.600 0.138 0.000 0.982 66 E CA 1.089 57.558 56.400 0.114 0.000 0.800 66 E CB -0.581 29.198 29.700 0.132 0.000 0.756 66 E HN 0.366 nan 8.360 nan 0.000 0.449 67 A N 2.432 125.362 122.820 0.182 0.000 1.892 67 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 67 A C 2.660 180.363 177.584 0.198 0.000 1.188 67 A CA 2.912 55.103 52.037 0.256 0.000 0.631 67 A CB -1.147 18.055 19.000 0.335 0.000 0.822 67 A HN 0.225 nan 8.150 nan 0.000 0.447 68 V N -1.792 118.155 119.914 0.056 0.000 2.427 68 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 68 V C 1.862 177.842 176.094 -0.188 0.000 1.051 68 V CA 2.165 64.362 62.300 -0.173 0.000 1.048 68 V CB -1.179 30.472 31.823 -0.287 0.000 0.666 68 V HN 0.466 nan 8.190 nan 0.000 0.456 69 N N 0.551 119.240 118.700 -0.018 0.000 2.223 69 N HA -0.155 4.585 4.740 -0.001 0.000 0.185 69 N C 1.908 177.479 175.510 0.102 0.000 1.016 69 N CA 1.754 54.843 53.050 0.065 0.000 0.863 69 N CB -0.291 38.245 38.487 0.080 0.000 0.983 69 N HN 0.753 nan 8.380 nan 0.000 0.429 70 E N 0.162 120.427 120.200 0.108 0.000 2.028 70 E HA -0.130 4.219 4.350 -0.001 0.000 0.190 70 E C 1.780 178.460 176.600 0.132 0.000 0.984 70 E CA 0.450 56.919 56.400 0.115 0.000 0.800 70 E CB -0.168 29.615 29.700 0.139 0.000 0.758 70 E HN 0.224 nan 8.360 nan 0.000 0.448 71 F N 1.636 121.566 119.950 -0.034 0.000 2.043 71 F HA -0.294 4.232 4.527 -0.001 0.000 0.297 71 F C 2.247 178.117 175.800 0.115 0.000 1.121 71 F CA 2.469 60.418 58.000 -0.086 0.000 1.199 71 F CB -0.532 38.213 39.000 -0.424 0.000 0.968 71 F HN 0.184 nan 8.300 nan 0.000 0.478 72 H N -0.713 118.534 119.070 0.296 0.000 2.357 72 H HA -0.212 4.344 4.556 -0.001 0.000 0.296 72 H C 2.290 177.635 175.328 0.028 0.000 1.108 72 H CA 0.706 56.858 56.048 0.174 0.000 1.273 72 H CB -0.325 29.524 29.762 0.145 0.000 1.367 72 H HN 0.450 nan 8.280 nan 0.000 0.498 73 A N 1.524 124.428 122.820 0.139 0.000 1.825 73 A HA -0.165 4.154 4.320 -0.001 0.000 0.214 73 A C 2.103 179.623 177.584 -0.106 0.000 1.206 73 A CA 1.473 53.521 52.037 0.017 0.000 0.609 73 A CB -0.361 18.648 19.000 0.016 0.000 0.851 73 A HN 0.279 nan 8.150 nan 0.000 0.445 74 K N -1.538 118.758 120.400 -0.174 0.000 2.218 74 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 74 K C -0.709 175.340 176.600 -0.919 0.000 1.046 74 K CA 0.970 56.955 56.287 -0.503 0.000 0.933 74 K CB -0.231 31.965 32.500 -0.506 0.000 0.728 74 K HN 0.506 nan 8.250 nan 0.000 0.454 75 F N -0.589 119.167 119.950 -0.322 0.000 2.769 75 F HA 0.258 4.784 4.527 -0.001 0.000 0.358 75 F C -2.187 173.486 175.800 -0.213 0.000 1.285 75 F CA -2.267 55.524 58.000 -0.349 0.000 1.199 75 F CB 1.667 40.267 39.000 -0.667 0.000 1.558 75 F HN -0.195 nan 8.300 nan 0.000 0.583 76 P HA -0.077 nan 4.420 nan 0.000 0.217 76 P C 1.019 178.322 177.300 0.004 0.000 1.151 76 P CA 1.152 64.244 63.100 -0.013 0.000 0.828 76 P CB 0.311 31.985 31.700 -0.043 0.000 0.788 77 N N -0.464 118.244 118.700 0.014 0.000 2.501 77 N HA 0.026 4.766 4.740 -0.001 0.000 0.195 77 N C -0.261 175.285 175.510 0.059 0.000 1.213 77 N CA 0.545 53.610 53.050 0.024 0.000 0.864 77 N CB 0.091 38.589 38.487 0.020 0.000 0.999 77 N HN 0.084 nan 8.380 nan 0.000 0.454 78 V N 0.530 120.503 119.914 0.098 0.000 2.656 78 V HA 0.299 4.419 4.120 -0.001 0.000 0.307 78 V C -0.213 176.042 176.094 0.268 0.000 1.051 78 V CA -1.041 61.358 62.300 0.165 0.000 0.893 78 V CB 2.315 34.227 31.823 0.148 0.000 0.999 78 V HN 0.025 nan 8.190 nan 0.000 0.426 79 N N 2.791 121.621 118.700 0.218 0.000 2.392 79 N HA 0.496 5.236 4.740 -0.001 0.000 0.283 79 N C 0.868 176.487 175.510 0.181 0.000 1.003 79 N CA -0.688 52.474 53.050 0.186 0.000 0.892 79 N CB 2.258 40.789 38.487 0.073 0.000 1.193 79 N HN 0.609 nan 8.380 nan 0.000 0.487 80 I N 1.554 122.184 120.570 0.100 0.000 2.226 80 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 80 I C 1.627 177.830 176.117 0.143 0.000 1.100 80 I CA 1.127 62.388 61.300 -0.065 0.000 1.374 80 I CB -0.012 37.749 38.000 -0.398 0.000 1.057 80 I HN 0.411 nan 8.210 nan 0.000 0.413 81 V N 0.363 120.366 119.914 0.149 0.000 3.383 81 V HA -0.171 3.948 4.120 -0.001 0.000 0.272 81 V C 0.661 176.858 176.094 0.172 0.000 1.181 81 V CA 1.332 63.765 62.300 0.222 0.000 1.171 81 V CB -0.936 31.030 31.823 0.239 0.000 0.800 81 V HN 0.388 nan 8.190 nan 0.000 0.515 82 D N -0.664 119.817 120.400 0.135 0.000 2.535 82 D HA 0.256 4.895 4.640 -0.001 0.000 0.229 82 D C 1.325 177.670 176.300 0.075 0.000 1.238 82 D CA -0.018 54.037 54.000 0.091 0.000 0.824 82 D CB 0.776 41.620 40.800 0.073 0.000 1.045 82 D HN 0.345 nan 8.370 nan 0.000 0.500 83 L N 0.603 121.885 121.223 0.099 0.000 2.627 83 L HA 0.073 4.412 4.340 -0.001 0.000 0.233 83 L C 0.614 177.436 176.870 -0.080 0.000 1.144 83 L CA 0.409 55.290 54.840 0.069 0.000 0.892 83 L CB -0.468 41.713 42.059 0.204 0.000 1.039 83 L HN -0.204 nan 8.230 nan 0.000 0.442 84 T N 0.224 114.711 114.554 -0.112 0.000 2.933 84 T HA -0.096 4.253 4.350 -0.001 0.000 0.306 84 T C 0.913 175.506 174.700 -0.177 0.000 1.045 84 T CA 0.735 62.716 62.100 -0.199 0.000 1.143 84 T CB 0.527 69.326 68.868 -0.116 0.000 1.003 84 T HN 0.459 nan 8.240 nan 0.000 0.540 85 D N 0.282 120.491 120.400 -0.318 0.000 3.046 85 D HA -0.162 4.478 4.640 -0.001 0.000 0.210 85 D C -0.116 176.145 176.300 -0.066 0.000 1.124 85 D CA 1.365 55.271 54.000 -0.158 0.000 0.986 85 D CB -0.245 40.596 40.800 0.069 0.000 1.118 85 D HN 0.310 nan 8.370 nan 0.000 0.416 86 K N -0.021 120.270 120.400 -0.181 0.000 2.166 86 K HA 0.656 4.976 4.320 -0.001 0.000 0.245 86 K C -0.440 176.129 176.600 -0.052 0.000 0.967 86 K CA -0.818 55.448 56.287 -0.035 0.000 0.863 86 K CB 2.004 34.509 32.500 0.008 0.000 1.107 86 K HN 0.027 nan 8.250 nan 0.000 0.436 87 V N 3.331 123.285 119.914 0.067 0.000 2.483 87 V HA 0.546 4.665 4.120 -0.001 0.000 0.295 87 V C -0.222 175.947 176.094 0.126 0.000 1.035 87 V CA -0.711 61.651 62.300 0.103 0.000 0.896 87 V CB 0.753 32.661 31.823 0.143 0.000 0.986 87 V HN 0.697 nan 8.190 nan 0.000 0.447 88 I N 4.574 125.249 120.570 0.175 0.000 3.023 88 I HA 0.848 5.018 4.170 -0.001 0.000 0.312 88 I C -1.238 175.017 176.117 0.231 0.000 1.056 88 I CA -1.001 60.446 61.300 0.245 0.000 1.033 88 I CB 2.425 40.684 38.000 0.432 0.000 1.233 88 I HN 0.353 nan 8.210 nan 0.000 0.462 89 V N 4.300 124.366 119.914 0.254 0.000 2.447 89 V HA 0.399 4.518 4.120 -0.001 0.000 0.292 89 V C -0.142 176.141 176.094 0.314 0.000 1.021 89 V CA -0.290 62.152 62.300 0.236 0.000 0.850 89 V CB 1.325 33.255 31.823 0.179 0.000 1.005 89 V HN 0.513 nan 8.190 nan 0.000 0.426 90 I N 4.635 125.399 120.570 0.324 0.000 2.322 90 I HA 0.314 4.484 4.170 -0.001 0.000 0.292 90 I C 1.065 177.453 176.117 0.453 0.000 1.060 90 I CA -0.097 61.443 61.300 0.400 0.000 1.309 90 I CB 0.669 38.846 38.000 0.295 0.000 1.415 90 I HN 0.579 nan 8.210 nan 0.000 0.492 91 N N 4.524 123.471 118.700 0.412 0.000 2.402 91 N HA -0.014 4.725 4.740 -0.001 0.000 0.174 91 N C 0.263 175.973 175.510 0.333 0.000 1.027 91 N CA 0.671 53.928 53.050 0.344 0.000 0.891 91 N CB 0.269 38.904 38.487 0.246 0.000 1.016 91 N HN 0.613 nan 8.380 nan 0.000 0.439 92 N N 0.531 119.456 118.700 0.374 0.000 2.491 92 N HA 0.155 4.895 4.740 -0.001 0.000 0.274 92 N C -1.303 174.488 175.510 0.469 0.000 1.023 92 N CA -0.663 52.558 53.050 0.285 0.000 0.902 92 N CB 1.331 39.958 38.487 0.233 0.000 1.267 92 N HN 0.100 nan 8.380 nan 0.000 0.503 93 W N 1.633 123.113 121.300 0.300 0.000 3.018 93 W HA 0.653 5.312 4.660 -0.001 0.000 0.352 93 W C -1.436 175.206 176.519 0.205 0.000 1.230 93 W CA -0.981 56.505 57.345 0.234 0.000 1.162 93 W CB 0.578 30.099 29.460 0.102 0.000 1.483 93 W HN 0.402 nan 8.180 nan 0.000 0.584 94 S N 0.233 116.115 115.700 0.303 0.000 2.625 94 S HA 0.812 5.281 4.470 -0.001 0.000 0.271 94 S C -1.658 172.651 174.600 -0.486 0.000 1.161 94 S CA -1.022 57.030 58.200 -0.247 0.000 0.820 94 S CB 2.199 65.341 63.200 -0.097 0.000 1.137 94 S HN 0.543 nan 8.310 nan 0.000 0.470 95 L N 1.241 121.660 121.223 -1.340 0.000 2.365 95 L HA 0.755 5.094 4.340 -0.001 0.000 0.273 95 L C -0.545 175.955 176.870 -0.616 0.000 1.000 95 L CA -0.539 53.810 54.840 -0.818 0.000 0.819 95 L CB 1.901 43.549 42.059 -0.686 0.000 1.284 95 L HN 1.013 nan 8.230 nan 0.000 0.418 96 E N 2.671 122.603 120.200 -0.446 0.000 2.343 96 E HA 0.521 4.871 4.350 -0.001 0.000 0.278 96 E C -1.773 174.602 176.600 -0.374 0.000 0.910 96 E CA -1.007 55.195 56.400 -0.329 0.000 0.757 96 E CB 2.431 31.991 29.700 -0.232 0.000 1.218 96 E HN 0.180 nan 8.360 nan 0.000 0.435 97 L N 2.385 123.388 121.223 -0.367 0.000 2.292 97 L HA 0.443 4.782 4.340 -0.001 0.000 0.284 97 L C -0.178 176.557 176.870 -0.224 0.000 1.065 97 L CA -0.064 54.492 54.840 -0.473 0.000 0.806 97 L CB 0.703 42.251 42.059 -0.853 0.000 1.175 97 L HN 0.538 nan 8.230 nan 0.000 0.431 98 R N 3.937 124.302 120.500 -0.224 0.000 2.686 98 R HA 0.482 4.821 4.340 -0.001 0.000 0.283 98 R C -0.718 175.530 176.300 -0.087 0.000 0.978 98 R CA -0.933 55.096 56.100 -0.118 0.000 0.897 98 R CB 2.068 32.248 30.300 -0.200 0.000 1.192 98 R HN 0.529 nan 8.270 nan 0.000 0.457 99 R N 1.344 121.825 120.500 -0.031 0.000 2.298 99 R HA 0.345 4.684 4.340 -0.001 0.000 0.310 99 R C 0.339 176.597 176.300 -0.070 0.000 1.068 99 R CA -0.358 55.715 56.100 -0.046 0.000 0.957 99 R CB 0.933 31.207 30.300 -0.043 0.000 1.003 99 R HN 0.467 nan 8.270 nan 0.000 0.454 100 V N -0.523 119.348 119.914 -0.072 0.000 3.167 100 V HA 0.466 4.585 4.120 -0.001 0.000 0.310 100 V C -0.848 175.218 176.094 -0.047 0.000 1.207 100 V CA -1.253 61.005 62.300 -0.070 0.000 1.059 100 V CB 2.324 34.085 31.823 -0.103 0.000 1.079 100 V HN 0.626 nan 8.190 nan 0.000 0.446 101 N N 0.789 119.468 118.700 -0.035 0.000 2.678 101 N HA 0.321 5.060 4.740 -0.001 0.000 0.231 101 N C 0.789 176.290 175.510 -0.013 0.000 1.038 101 N CA 0.378 53.419 53.050 -0.016 0.000 0.932 101 N CB 0.732 39.217 38.487 -0.003 0.000 1.176 101 N HN 0.707 nan 8.380 nan 0.000 0.511 102 S N 1.607 117.297 115.700 -0.018 0.000 2.488 102 S HA -0.148 4.321 4.470 -0.001 0.000 0.246 102 S C 1.616 176.236 174.600 0.034 0.000 0.992 102 S CA 1.135 59.334 58.200 -0.003 0.000 0.963 102 S CB -0.116 63.084 63.200 -0.000 0.000 0.754 102 S HN 0.733 nan 8.310 nan 0.000 0.519 103 A N 0.662 123.500 122.820 0.030 0.000 2.119 103 A HA 0.027 4.346 4.320 -0.001 0.000 0.216 103 A C 1.877 179.494 177.584 0.055 0.000 1.152 103 A CA 0.744 52.808 52.037 0.045 0.000 0.708 103 A CB -0.039 18.981 19.000 0.034 0.000 0.805 103 A HN 0.540 nan 8.150 nan 0.000 0.460 104 E N -0.974 119.255 120.200 0.048 0.000 2.288 104 E HA 0.136 4.486 4.350 -0.001 0.000 0.200 104 E C -0.471 176.176 176.600 0.078 0.000 0.880 104 E CA 0.073 56.510 56.400 0.062 0.000 0.971 104 E CB 0.433 30.159 29.700 0.043 0.000 0.954 104 E HN 0.238 nan 8.360 nan 0.000 0.489 105 V N 3.926 123.855 119.914 0.024 0.000 2.368 105 V HA 0.022 4.141 4.120 -0.001 0.000 0.266 105 V C 0.474 176.539 176.094 -0.049 0.000 1.045 105 V CA -0.046 62.226 62.300 -0.047 0.000 0.899 105 V CB 0.011 31.768 31.823 -0.110 0.000 1.006 105 V HN 0.294 nan 8.190 nan 0.000 0.470 106 F N 2.506 122.425 119.950 -0.052 0.000 2.661 106 F HA 0.037 4.563 4.527 -0.001 0.000 0.298 106 F C 1.682 177.463 175.800 -0.032 0.000 1.137 106 F CA 0.549 58.534 58.000 -0.024 0.000 1.454 106 F CB -0.697 38.294 39.000 -0.016 0.000 1.103 106 F HN 0.461 nan 8.300 nan 0.000 0.577 107 T N -0.753 113.437 114.554 -0.607 0.000 3.327 107 T HA 0.466 4.815 4.350 -0.001 0.000 0.241 107 T C 0.157 174.297 174.700 -0.934 0.000 0.907 107 T CA 0.141 61.928 62.100 -0.522 0.000 0.931 107 T CB -1.094 67.480 68.868 -0.491 0.000 1.112 107 T HN 0.448 nan 8.240 nan 0.000 0.589 108 S N -0.206 115.070 115.700 -0.708 0.000 2.705 108 S HA 0.764 5.234 4.470 -0.001 0.000 0.280 108 S C -1.814 172.752 174.600 -0.056 0.000 1.174 108 S CA -1.007 56.700 58.200 -0.821 0.000 0.823 108 S CB 1.888 64.847 63.200 -0.401 0.000 1.162 108 S HN 0.407 nan 8.310 nan 0.000 0.487 109 Y N -0.051 120.235 120.300 -0.024 0.000 2.480 109 Y HA 0.549 5.099 4.550 -0.001 0.000 0.329 109 Y C -0.093 175.836 175.900 0.048 0.000 1.127 109 Y CA 0.130 58.284 58.100 0.090 0.000 1.037 109 Y CB 1.433 40.008 38.460 0.191 0.000 1.320 109 Y HN 2.015 nan 8.280 nan 0.000 0.446 110 A N 4.080 126.546 122.820 -0.590 0.000 2.745 110 A HA -0.285 4.034 4.320 -0.001 0.000 0.296 110 A C 0.670 178.185 177.584 -0.116 0.000 1.500 110 A CA 1.327 53.112 52.037 -0.420 0.000 0.766 110 A CB -2.288 16.424 19.000 -0.480 0.000 1.030 110 A HN 1.378 nan 8.150 nan 0.000 0.489 111 N N -2.869 115.785 118.700 -0.078 0.000 2.708 111 N HA -0.194 4.545 4.740 -0.001 0.000 0.251 111 N C -0.231 175.255 175.510 -0.041 0.000 1.123 111 N CA 1.966 54.994 53.050 -0.036 0.000 0.739 111 N CB -1.273 37.214 38.487 -0.000 0.000 1.113 111 N HN 0.905 nan 8.380 nan 0.000 0.561 112 L N -0.508 120.699 121.223 -0.026 0.000 2.350 112 L HA 0.609 4.949 4.340 -0.001 0.000 0.260 112 L C 0.048 176.937 176.870 0.032 0.000 1.015 112 L CA -0.621 54.218 54.840 -0.002 0.000 0.821 112 L CB 2.657 44.757 42.059 0.067 0.000 1.370 112 L HN 0.043 nan 8.230 nan 0.000 0.416 113 E N 1.076 121.277 120.200 0.003 0.000 2.354 113 E HA 0.594 4.943 4.350 -0.001 0.000 0.283 113 E C -1.778 174.802 176.600 -0.033 0.000 0.938 113 E CA -0.710 55.674 56.400 -0.027 0.000 0.777 113 E CB 2.214 31.752 29.700 -0.270 0.000 1.222 113 E HN 0.649 nan 8.360 nan 0.000 0.423 114 A N 4.728 127.692 122.820 0.240 0.000 2.252 114 A HA 0.530 4.850 4.320 -0.001 0.000 0.309 114 A C -0.366 177.077 177.584 -0.236 0.000 1.285 114 A CA -0.495 51.422 52.037 -0.199 0.000 0.900 114 A CB 0.396 19.240 19.000 -0.261 0.000 1.157 114 A HN 0.562 nan 8.150 nan 0.000 0.536 115 R N 1.445 121.717 120.500 -0.379 0.000 2.368 115 R HA 0.417 4.756 4.340 -0.001 0.000 0.302 115 R C -0.963 175.140 176.300 -0.329 0.000 1.002 115 R CA -0.757 55.139 56.100 -0.339 0.000 0.929 115 R CB 1.588 31.556 30.300 -0.554 0.000 1.073 115 R HN 0.621 nan 8.270 nan 0.000 0.464 116 L N 4.977 126.108 121.223 -0.153 0.000 2.288 116 L HA 0.293 4.632 4.340 -0.001 0.000 0.283 116 L C -0.731 176.041 176.870 -0.164 0.000 1.072 116 L CA -0.264 54.470 54.840 -0.175 0.000 0.862 116 L CB 0.519 42.469 42.059 -0.181 0.000 1.245 116 L HN 0.456 nan 8.230 nan 0.000 0.432 117 I N 6.359 126.818 120.570 -0.186 0.000 2.421 117 I HA 0.121 4.290 4.170 -0.001 0.000 0.291 117 I C 0.020 175.956 176.117 -0.303 0.000 1.089 117 I CA -0.127 61.015 61.300 -0.263 0.000 1.354 117 I CB 0.790 38.614 38.000 -0.292 0.000 1.413 117 I HN 0.223 nan 8.210 nan 0.000 0.513 118 V N 7.557 127.261 119.914 -0.350 0.000 2.364 118 V HA 0.197 4.317 4.120 -0.001 0.000 0.272 118 V C 1.227 177.256 176.094 -0.107 0.000 1.036 118 V CA -0.449 61.738 62.300 -0.189 0.000 0.880 118 V CB 0.683 32.300 31.823 -0.344 0.000 0.991 118 V HN 0.645 nan 8.190 nan 0.000 0.460 119 H N 2.102 121.306 119.070 0.224 0.000 2.418 119 H HA 0.200 4.755 4.556 -0.001 0.000 0.300 119 H C 0.939 176.439 175.328 0.286 0.000 1.041 119 H CA 0.839 57.015 56.048 0.214 0.000 1.364 119 H CB 1.035 30.890 29.762 0.155 0.000 1.439 119 H HN 0.583 nan 8.280 nan 0.000 0.540 120 S N 0.362 116.340 115.700 0.462 0.000 2.720 120 S HA 0.423 4.892 4.470 -0.001 0.000 0.278 120 S C -1.409 173.506 174.600 0.525 0.000 1.172 120 S CA -0.844 57.619 58.200 0.438 0.000 1.019 120 S CB -0.011 63.373 63.200 0.308 0.000 1.049 120 S HN 0.261 nan 8.310 nan 0.000 0.483 121 F N 3.069 123.190 119.950 0.285 0.000 2.539 121 F HA 0.681 5.208 4.527 -0.001 0.000 0.318 121 F C -0.749 175.213 175.800 0.270 0.000 1.135 121 F CA -0.940 57.223 58.000 0.272 0.000 0.915 121 F CB 1.276 40.443 39.000 0.278 0.000 1.176 121 F HN 0.493 nan 8.300 nan 0.000 0.440 122 K N 5.904 126.355 120.400 0.085 0.000 2.183 122 K HA 0.478 4.798 4.320 -0.001 0.000 0.274 122 K C -2.849 173.641 176.600 -0.183 0.000 1.009 122 K CA -2.123 54.062 56.287 -0.170 0.000 0.888 122 K CB 1.704 34.233 32.500 0.047 0.000 1.078 122 K HN 0.446 nan 8.250 nan 0.000 0.459 123 P HA 0.164 nan 4.420 nan 0.000 0.288 123 P C -1.234 175.967 177.300 -0.166 0.000 1.363 123 P CA -0.575 62.397 63.100 -0.213 0.000 0.837 123 P CB 0.459 32.033 31.700 -0.210 0.000 0.981 124 N N 3.523 122.215 118.700 -0.014 0.000 3.103 124 N HA 0.125 4.864 4.740 -0.001 0.000 0.305 124 N C 0.351 175.882 175.510 0.036 0.000 1.232 124 N CA -0.011 53.055 53.050 0.027 0.000 1.190 124 N CB -0.840 37.683 38.487 0.061 0.000 1.461 124 N HN 0.442 nan 8.380 nan 0.000 0.538 125 L N 0.917 122.151 121.223 0.019 0.000 2.628 125 L HA -0.185 4.155 4.340 -0.001 0.000 0.292 125 L C 1.238 178.136 176.870 0.046 0.000 1.250 125 L CA 0.647 55.509 54.840 0.036 0.000 0.892 125 L CB 0.170 42.252 42.059 0.038 0.000 1.138 125 L HN 0.612 nan 8.230 nan 0.000 0.502 126 Q N 1.878 121.708 119.800 0.049 0.000 2.439 126 Q HA -0.249 4.091 4.340 -0.001 0.000 0.325 126 Q C -0.242 175.787 176.000 0.049 0.000 1.372 126 Q CA 0.930 56.762 55.803 0.048 0.000 0.909 126 Q CB -0.492 28.270 28.738 0.040 0.000 1.167 126 Q HN 0.641 nan 8.270 nan 0.000 0.418 127 E N 1.171 121.406 120.200 0.059 0.000 2.114 127 E HA 0.365 4.714 4.350 -0.001 0.000 0.266 127 E C -0.858 175.778 176.600 0.059 0.000 0.896 127 E CA -0.904 55.529 56.400 0.055 0.000 0.750 127 E CB 0.837 30.573 29.700 0.059 0.000 1.121 127 E HN 0.169 nan 8.360 nan 0.000 0.413 128 R N 3.489 124.011 120.500 0.038 0.000 2.316 128 R HA 0.238 4.577 4.340 -0.001 0.000 0.314 128 R C -0.911 175.390 176.300 0.002 0.000 1.069 128 R CA -0.345 55.768 56.100 0.022 0.000 0.959 128 R CB 0.223 30.526 30.300 0.005 0.000 0.987 128 R HN 0.445 nan 8.270 nan 0.000 0.446 129 L N 4.002 125.213 121.223 -0.020 0.000 2.325 129 L HA 0.385 4.724 4.340 -0.001 0.000 0.279 129 L C -0.470 176.333 176.870 -0.111 0.000 1.054 129 L CA -0.418 54.389 54.840 -0.055 0.000 0.804 129 L CB 1.206 43.236 42.059 -0.049 0.000 1.200 129 L HN 0.685 nan 8.230 nan 0.000 0.436 130 N N 4.062 122.703 118.700 -0.097 0.000 2.293 130 N HA 0.062 4.801 4.740 -0.001 0.000 0.253 130 N C -2.400 173.016 175.510 -0.157 0.000 1.248 130 N CA -0.395 52.590 53.050 -0.108 0.000 0.845 130 N CB -0.328 38.104 38.487 -0.092 0.000 1.073 130 N HN 0.413 nan 8.380 nan 0.000 0.464 131 P HA 0.080 nan 4.420 nan 0.000 0.271 131 P C -0.282 176.917 177.300 -0.168 0.000 1.226 131 P CA -0.045 62.961 63.100 -0.156 0.000 0.765 131 P CB 0.686 32.321 31.700 -0.108 0.000 0.835 132 T N 0.350 114.778 114.554 -0.211 0.000 2.633 132 T HA 0.598 4.947 4.350 -0.001 0.000 0.262 132 T C 0.095 174.685 174.700 -0.183 0.000 0.920 132 T CA -1.153 60.805 62.100 -0.236 0.000 1.062 132 T CB 0.824 69.476 68.868 -0.360 0.000 1.390 132 T HN 0.416 nan 8.240 nan 0.000 0.549 133 R N -0.571 119.809 120.500 -0.200 0.000 2.577 133 R HA 0.398 4.737 4.340 -0.001 0.000 0.269 133 R C -0.776 175.479 176.300 -0.075 0.000 1.084 133 R CA -0.860 55.182 56.100 -0.098 0.000 1.163 133 R CB 0.023 30.277 30.300 -0.076 0.000 1.100 133 R HN 0.668 nan 8.270 nan 0.000 0.547 134 Y N 3.198 123.443 120.300 -0.091 0.000 2.544 134 Y HA 0.114 4.663 4.550 -0.001 0.000 0.330 134 Y C -1.812 174.067 175.900 -0.036 0.000 1.136 134 Y CA -1.680 56.387 58.100 -0.056 0.000 1.417 134 Y CB 0.583 39.025 38.460 -0.030 0.000 1.229 134 Y HN 0.558 nan 8.280 nan 0.000 0.532 135 P HA 0.061 nan 4.420 nan 0.000 0.268 135 P C -1.138 176.249 177.300 0.145 0.000 1.204 135 P CA 0.167 63.198 63.100 -0.115 0.000 0.768 135 P CB 1.081 32.731 31.700 -0.085 0.000 0.842 136 V N -0.002 120.024 119.914 0.187 0.000 2.864 136 V HA 0.489 4.608 4.120 -0.001 0.000 0.314 136 V C 0.272 176.426 176.094 0.101 0.000 1.073 136 V CA -1.374 61.095 62.300 0.282 0.000 0.956 136 V CB 1.610 33.528 31.823 0.159 0.000 1.023 136 V HN 0.440 nan 8.190 nan 0.000 0.435 137 N N 1.717 120.332 118.700 -0.143 0.000 2.414 137 N HA -0.016 4.723 4.740 -0.001 0.000 0.268 137 N C 0.633 176.006 175.510 -0.228 0.000 1.286 137 N CA 0.065 52.681 53.050 -0.722 0.000 0.896 137 N CB 0.925 39.283 38.487 -0.215 0.000 1.093 137 N HN 0.913 nan 8.380 nan 0.000 0.480 138 L N 5.221 126.224 121.223 -0.366 0.000 2.083 138 L HA -0.003 4.337 4.340 -0.001 0.000 0.209 138 L C 1.185 177.791 176.870 -0.439 0.000 1.083 138 L CA 1.710 56.183 54.840 -0.611 0.000 0.752 138 L CB -0.568 40.878 42.059 -1.022 0.000 0.899 138 L HN 0.547 nan 8.230 nan 0.000 0.433 139 F N -0.405 119.470 119.950 -0.124 0.000 2.795 139 F HA 0.076 4.602 4.527 -0.001 0.000 0.303 139 F C 1.659 177.415 175.800 -0.073 0.000 1.186 139 F CA 0.209 58.248 58.000 0.065 0.000 1.415 139 F CB -0.198 38.865 39.000 0.106 0.000 1.106 139 F HN 0.032 nan 8.300 nan 0.000 0.558 140 R N -0.797 119.717 120.500 0.024 0.000 2.509 140 R HA 0.104 4.443 4.340 -0.001 0.000 0.297 140 R C -0.249 176.035 176.300 -0.027 0.000 0.951 140 R CA -0.065 56.029 56.100 -0.009 0.000 1.103 140 R CB -0.303 30.040 30.300 0.071 0.000 1.283 140 R HN 0.203 nan 8.270 nan 0.000 0.534 141 D N 1.212 121.596 120.400 -0.026 0.000 2.414 141 D HA -0.057 4.582 4.640 -0.001 0.000 0.242 141 D C 1.074 177.346 176.300 -0.046 0.000 1.129 141 D CA 0.140 54.153 54.000 0.020 0.000 0.885 141 D CB 0.919 41.675 40.800 -0.072 0.000 1.198 141 D HN -0.117 nan 8.370 nan 0.000 0.437 142 D N 2.591 122.985 120.400 -0.010 0.000 2.088 142 D HA -0.205 4.434 4.640 -0.001 0.000 0.191 142 D C 1.252 177.521 176.300 -0.050 0.000 0.992 142 D CA 1.326 55.304 54.000 -0.037 0.000 0.831 142 D CB 0.151 40.947 40.800 -0.006 0.000 0.973 142 D HN 0.639 nan 8.370 nan 0.000 0.447 143 E N -0.885 119.304 120.200 -0.019 0.000 2.130 143 E HA -0.194 4.155 4.350 -0.001 0.000 0.196 143 E C 2.080 178.669 176.600 -0.020 0.000 0.998 143 E CA 0.721 57.110 56.400 -0.018 0.000 0.806 143 E CB -0.259 29.442 29.700 0.001 0.000 0.738 143 E HN 0.301 nan 8.360 nan 0.000 0.459 144 F N 1.706 121.511 119.950 -0.242 0.000 2.206 144 F HA -0.065 4.462 4.527 -0.001 0.000 0.298 144 F C 1.969 177.582 175.800 -0.311 0.000 1.090 144 F CA 1.219 59.026 58.000 -0.322 0.000 1.323 144 F CB 0.056 38.764 39.000 -0.488 0.000 1.028 144 F HN -0.218 nan 8.300 nan 0.000 0.492 145 K N -0.677 119.518 120.400 -0.342 0.000 2.097 145 K HA -0.137 4.182 4.320 -0.001 0.000 0.206 145 K C 1.910 178.405 176.600 -0.176 0.000 1.049 145 K CA 1.863 57.869 56.287 -0.469 0.000 0.933 145 K CB -0.375 31.763 32.500 -0.603 0.000 0.717 145 K HN 0.242 nan 8.250 nan 0.000 0.442 146 T N 0.213 114.686 114.554 -0.135 0.000 2.812 146 T HA -0.090 4.259 4.350 -0.001 0.000 0.264 146 T C 1.885 176.550 174.700 -0.059 0.000 1.042 146 T CA 1.439 63.505 62.100 -0.058 0.000 1.140 146 T CB -0.235 68.602 68.868 -0.052 0.000 0.870 146 T HN 0.216 nan 8.240 nan 0.000 0.445 147 T N 2.130 116.604 114.554 -0.133 0.000 2.788 147 T HA 0.044 4.394 4.350 -0.001 0.000 0.268 147 T C 1.928 176.515 174.700 -0.188 0.000 1.044 147 T CA 0.849 62.886 62.100 -0.105 0.000 1.139 147 T CB -0.361 68.428 68.868 -0.131 0.000 0.867 147 T HN 0.328 nan 8.240 nan 0.000 0.454 148 I N 0.706 121.001 120.570 -0.458 0.000 2.315 148 I HA -0.150 4.019 4.170 -0.001 0.000 0.248 148 I C 2.723 178.827 176.117 -0.022 0.000 1.117 148 I CA 1.177 62.181 61.300 -0.493 0.000 1.404 148 I CB -0.363 37.272 38.000 -0.608 0.000 1.071 148 I HN 0.291 nan 8.210 nan 0.000 0.419 149 Q N -0.375 119.460 119.800 0.058 0.000 2.167 149 Q HA -0.253 4.086 4.340 -0.001 0.000 0.202 149 Q C 2.135 178.253 176.000 0.197 0.000 0.970 149 Q CA 1.322 57.207 55.803 0.137 0.000 0.855 149 Q CB -0.236 28.578 28.738 0.126 0.000 0.911 149 Q HN 0.630 nan 8.270 nan 0.000 0.438 150 H N -0.574 118.532 119.070 0.060 0.000 2.357 150 H HA -0.158 4.397 4.556 -0.001 0.000 0.301 150 H C 1.896 177.327 175.328 0.172 0.000 1.082 150 H CA 1.047 57.133 56.048 0.063 0.000 1.342 150 H CB 0.020 29.802 29.762 0.032 0.000 1.389 150 H HN 0.227 nan 8.280 nan 0.000 0.511 151 F N 1.862 121.814 119.950 0.004 0.000 2.069 151 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 151 F C 2.709 178.594 175.800 0.142 0.000 1.113 151 F CA 1.687 59.707 58.000 0.034 0.000 1.214 151 F CB -0.229 38.852 39.000 0.135 0.000 0.978 151 F HN 0.021 nan 8.300 nan 0.000 0.474 152 R N -1.051 119.659 120.500 0.350 0.000 2.081 152 R HA -0.213 4.127 4.340 -0.001 0.000 0.235 152 R C 2.448 178.748 176.300 -0.001 0.000 1.131 152 R CA 1.412 57.661 56.100 0.248 0.000 0.960 152 R CB -1.076 29.403 30.300 0.298 0.000 0.856 152 R HN 0.457 nan 8.270 nan 0.000 0.436 153 H N 0.809 119.853 119.070 -0.043 0.000 2.353 153 H HA -0.071 4.484 4.556 -0.001 0.000 0.300 153 H C 1.413 176.660 175.328 -0.135 0.000 1.090 153 H CA 1.918 57.914 56.048 -0.086 0.000 1.327 153 H CB 0.117 29.887 29.762 0.012 0.000 1.383 153 H HN 0.047 nan 8.280 nan 0.000 0.508 154 T N 0.819 115.400 114.554 0.044 0.000 2.746 154 T HA -0.064 4.286 4.350 -0.001 0.000 0.267 154 T C 2.219 176.810 174.700 -0.183 0.000 1.039 154 T CA 1.437 63.494 62.100 -0.071 0.000 1.142 154 T CB -0.525 68.215 68.868 -0.214 0.000 0.866 154 T HN 0.519 nan 8.240 nan 0.000 0.444 155 A N 0.868 123.536 122.820 -0.254 0.000 1.930 155 A HA 0.068 4.387 4.320 -0.001 0.000 0.217 155 A C 2.209 179.671 177.584 -0.204 0.000 1.175 155 A CA 1.025 52.914 52.037 -0.247 0.000 0.627 155 A CB -0.649 18.115 19.000 -0.393 0.000 0.815 155 A HN 0.413 nan 8.150 nan 0.000 0.443 156 L N -0.488 120.492 121.223 -0.406 0.000 2.056 156 L HA -0.123 4.217 4.340 -0.001 0.000 0.207 156 L C 2.475 179.106 176.870 -0.398 0.000 1.078 156 L CA 2.463 56.912 54.840 -0.652 0.000 0.749 156 L CB -0.561 41.023 42.059 -0.792 0.000 0.901 156 L HN 0.541 nan 8.230 nan 0.000 0.433 157 Q N -0.962 118.617 119.800 -0.369 0.000 2.119 157 Q HA -0.163 4.176 4.340 -0.001 0.000 0.201 157 Q C 2.137 178.042 176.000 -0.158 0.000 0.972 157 Q CA 1.650 57.286 55.803 -0.279 0.000 0.847 157 Q CB -0.161 28.410 28.738 -0.279 0.000 0.903 157 Q HN 0.660 nan 8.270 nan 0.000 0.433 158 A N 0.366 123.108 122.820 -0.130 0.000 1.898 158 A HA -0.065 4.255 4.320 -0.001 0.000 0.216 158 A C 2.231 179.781 177.584 -0.057 0.000 1.181 158 A CA 1.487 53.477 52.037 -0.078 0.000 0.620 158 A CB -0.937 18.022 19.000 -0.069 0.000 0.819 158 A HN 0.509 nan 8.150 nan 0.000 0.442 159 A N -0.057 122.738 122.820 -0.042 0.000 1.902 159 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 159 A C 2.135 179.711 177.584 -0.013 0.000 1.181 159 A CA 1.501 53.546 52.037 0.013 0.000 0.623 159 A CB -0.582 18.518 19.000 0.168 0.000 0.818 159 A HN 0.484 nan 8.150 nan 0.000 0.443 160 I N -0.017 120.515 120.570 -0.064 0.000 2.202 160 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 160 I C 1.878 177.963 176.117 -0.055 0.000 1.091 160 I CA 1.104 62.362 61.300 -0.071 0.000 1.368 160 I CB -0.431 37.496 38.000 -0.123 0.000 1.058 160 I HN 0.315 nan 8.210 nan 0.000 0.410 161 N N 0.828 119.492 118.700 -0.060 0.000 2.443 161 N HA -0.189 4.551 4.740 -0.001 0.000 0.184 161 N C 1.708 177.200 175.510 -0.031 0.000 1.037 161 N CA 1.018 54.041 53.050 -0.044 0.000 0.896 161 N CB -0.066 38.394 38.487 -0.044 0.000 0.959 161 N HN 0.447 nan 8.380 nan 0.000 0.442 162 K N 0.069 120.451 120.400 -0.029 0.000 2.202 162 K HA 0.065 4.384 4.320 -0.001 0.000 0.201 162 K C 1.428 178.017 176.600 -0.017 0.000 1.051 162 K CA 0.743 57.017 56.287 -0.021 0.000 0.977 162 K CB 0.259 32.747 32.500 -0.020 0.000 0.792 162 K HN -0.073 nan 8.250 nan 0.000 0.469 163 T N 0.846 115.390 114.554 -0.016 0.000 2.770 163 T HA 0.032 4.382 4.350 -0.001 0.000 0.258 163 T C 0.515 175.207 174.700 -0.014 0.000 1.039 163 T CA 0.490 62.583 62.100 -0.011 0.000 1.143 163 T CB 0.181 69.047 68.868 -0.003 0.000 0.866 163 T HN -0.101 nan 8.240 nan 0.000 0.428 164 V N 4.209 124.111 119.914 -0.020 0.000 2.455 164 V HA 0.364 4.483 4.120 -0.001 0.000 0.273 164 V C 0.054 176.136 176.094 -0.019 0.000 1.045 164 V CA -0.259 62.029 62.300 -0.020 0.000 0.976 164 V CB 0.021 31.828 31.823 -0.027 0.000 0.993 164 V HN 0.494 nan 8.190 nan 0.000 0.475 165 K N 2.912 123.303 120.400 -0.015 0.000 2.522 165 K HA 0.783 5.103 4.320 -0.001 0.000 0.275 165 K C 0.471 177.064 176.600 -0.012 0.000 1.006 165 K CA -0.426 55.853 56.287 -0.014 0.000 0.890 165 K CB 1.842 34.335 32.500 -0.012 0.000 1.475 165 K HN 0.817 nan 8.250 nan 0.000 0.441 166 G N 0.449 109.243 108.800 -0.010 0.000 2.159 166 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.256 166 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.256 166 G C -0.397 174.498 174.900 -0.009 0.000 0.977 166 G CA 0.320 45.415 45.100 -0.009 0.000 0.652 166 G HN 0.844 nan 8.290 nan 0.000 0.531 167 D N -0.591 119.803 120.400 -0.010 0.000 2.704 167 D HA -0.187 4.452 4.640 -0.001 0.000 0.232 167 D C 0.451 176.746 176.300 -0.009 0.000 1.183 167 D CA 1.445 55.439 54.000 -0.010 0.000 0.647 167 D CB -1.199 39.596 40.800 -0.008 0.000 1.013 167 D HN 0.670 nan 8.370 nan 0.000 0.415 168 N N 0.900 119.595 118.700 -0.009 0.000 2.892 168 N HA 0.063 4.803 4.740 -0.001 0.000 0.300 168 N C -0.068 175.437 175.510 -0.008 0.000 1.211 168 N CA 0.015 53.060 53.050 -0.008 0.000 1.158 168 N CB -0.162 38.320 38.487 -0.008 0.000 1.455 168 N HN 0.350 nan 8.380 nan 0.000 0.524 169 L N 1.264 122.483 121.223 -0.008 0.000 2.397 169 L HA 0.231 4.571 4.340 -0.001 0.000 0.271 169 L C 0.480 177.346 176.870 -0.006 0.000 1.148 169 L CA -0.972 53.863 54.840 -0.007 0.000 0.825 169 L CB 0.785 42.840 42.059 -0.007 0.000 1.117 169 L HN -0.018 nan 8.230 nan 0.000 0.456 170 V N 2.119 122.029 119.914 -0.006 0.000 2.540 170 V HA -0.103 4.016 4.120 -0.001 0.000 0.297 170 V C 0.697 176.788 176.094 -0.005 0.000 1.024 170 V CA -0.010 62.287 62.300 -0.005 0.000 1.105 170 V CB 0.485 32.305 31.823 -0.005 0.000 0.938 170 V HN 0.761 nan 8.190 nan 0.000 0.482 171 D N 3.647 124.045 120.400 -0.004 0.000 2.493 171 D HA -0.051 4.588 4.640 -0.001 0.000 0.240 171 D C 1.177 177.475 176.300 -0.003 0.000 1.142 171 D CA 0.036 54.033 54.000 -0.004 0.000 0.872 171 D CB 0.892 41.691 40.800 -0.003 0.000 1.173 171 D HN 0.601 nan 8.370 nan 0.000 0.467 172 I N 3.331 123.899 120.570 -0.003 0.000 2.423 172 I HA -0.317 3.852 4.170 -0.001 0.000 0.254 172 I C 2.200 178.315 176.117 -0.003 0.000 1.151 172 I CA 1.436 62.734 61.300 -0.003 0.000 1.421 172 I CB 0.022 38.020 38.000 -0.003 0.000 1.079 172 I HN 0.445 nan 8.210 nan 0.000 0.431 173 S N 0.006 115.705 115.700 -0.002 0.000 2.447 173 S HA -0.155 4.314 4.470 -0.001 0.000 0.233 173 S C 1.891 176.489 174.600 -0.002 0.000 1.006 173 S CA 0.668 58.867 58.200 -0.002 0.000 0.957 173 S CB -0.378 62.821 63.200 -0.002 0.000 0.773 173 S HN 0.487 nan 8.310 nan 0.000 0.507 174 K N 0.810 121.208 120.400 -0.002 0.000 2.217 174 K HA 0.016 4.336 4.320 -0.001 0.000 0.202 174 K C 2.105 178.704 176.600 -0.002 0.000 1.051 174 K CA 1.383 57.668 56.287 -0.002 0.000 0.952 174 K CB -0.220 32.278 32.500 -0.003 0.000 0.736 174 K HN 0.566 nan 8.250 nan 0.000 0.453 175 V N -2.330 117.583 119.914 -0.002 0.000 2.788 175 V HA 0.264 4.384 4.120 -0.001 0.000 0.241 175 V C 0.882 176.975 176.094 -0.002 0.000 1.083 175 V CA -0.037 62.261 62.300 -0.002 0.000 1.103 175 V CB -0.276 31.546 31.823 -0.003 0.000 0.800 175 V HN 0.036 nan 8.190 nan 0.000 0.476 176 A N 1.189 124.008 122.820 -0.002 0.000 2.327 176 A HA 0.564 4.884 4.320 -0.001 0.000 0.283 176 A C 0.347 177.930 177.584 -0.002 0.000 1.127 176 A CA 0.535 52.571 52.037 -0.002 0.000 0.810 176 A CB 0.041 19.040 19.000 -0.002 0.000 1.066 176 A HN 1.017 nan 8.150 nan 0.000 0.492 177 D N 0.278 120.678 120.400 -0.001 0.000 2.848 177 D HA -0.043 4.596 4.640 -0.001 0.000 0.245 177 D C 0.024 176.323 176.300 -0.001 0.000 1.122 177 D CA 1.459 55.458 54.000 -0.001 0.000 0.769 177 D CB -1.154 39.645 40.800 -0.001 0.000 1.025 177 D HN 1.286 nan 8.370 nan 0.000 0.423 178 A N 0.769 123.588 122.820 -0.001 0.000 2.843 178 A HA 0.721 5.040 4.320 -0.001 0.000 0.248 178 A C 1.500 179.083 177.584 -0.001 0.000 0.904 178 A CA 0.531 52.567 52.037 -0.001 0.000 1.091 178 A CB 0.173 19.172 19.000 -0.001 0.000 1.208 178 A HN 0.742 nan 8.150 nan 0.000 0.476 179 A N -0.249 122.571 122.820 -0.001 0.000 1.930 179 A HA 0.255 4.574 4.320 -0.001 0.000 0.217 179 A C 1.869 179.453 177.584 -0.001 0.000 1.175 179 A CA 1.851 53.888 52.037 -0.001 0.000 0.627 179 A CB -0.354 18.646 19.000 -0.001 0.000 0.815 179 A HN 1.125 nan 8.150 nan 0.000 0.443 180 G N -0.900 107.900 108.800 -0.001 0.000 3.337 180 G HA2 0.298 4.258 3.960 -0.001 0.000 0.246 180 G HA3 0.298 4.258 3.960 -0.001 0.000 0.246 180 G C 0.363 175.262 174.900 -0.001 0.000 1.131 180 G CA -0.274 44.826 45.100 -0.001 0.000 0.773 180 G HN 0.408 nan 8.290 nan 0.000 0.544 181 K N 0.422 120.821 120.400 -0.001 0.000 2.156 181 K HA 0.555 4.874 4.320 -0.001 0.000 0.271 181 K C -0.509 176.090 176.600 -0.001 0.000 0.995 181 K CA -0.607 55.679 56.287 -0.001 0.000 0.890 181 K CB 1.621 34.120 32.500 -0.001 0.000 1.073 181 K HN -0.001 nan 8.250 nan 0.000 0.454 182 K N 0.745 121.144 120.400 -0.001 0.000 2.371 182 K HA 0.632 4.951 4.320 -0.001 0.000 0.251 182 K C -1.069 175.530 176.600 -0.001 0.000 0.934 182 K CA -0.578 55.709 56.287 -0.001 0.000 0.798 182 K CB 2.001 34.501 32.500 -0.000 0.000 1.204 182 K HN 0.677 nan 8.250 nan 0.000 0.427 183 G N 2.182 110.981 108.800 -0.001 0.000 2.694 183 G HA2 0.481 4.440 3.960 -0.001 0.000 0.290 183 G HA3 0.481 4.440 3.960 -0.001 0.000 0.290 183 G C -1.467 173.433 174.900 -0.001 0.000 1.386 183 G CA -0.911 44.189 45.100 -0.001 0.000 0.872 183 G HN 0.456 nan 8.290 nan 0.000 0.475 184 K N 0.607 121.006 120.400 -0.001 0.000 2.185 184 K HA 0.343 4.663 4.320 -0.001 0.000 0.269 184 K C 1.444 178.043 176.600 -0.001 0.000 0.987 184 K CA -0.726 55.561 56.287 -0.001 0.000 0.865 184 K CB 2.553 35.053 32.500 -0.000 0.000 1.090 184 K HN 0.367 nan 8.250 nan 0.000 0.450 185 V N -0.660 119.253 119.914 -0.001 0.000 2.688 185 V HA -0.228 3.892 4.120 -0.001 0.000 0.256 185 V C 1.438 177.531 176.094 -0.002 0.000 1.084 185 V CA 1.911 64.211 62.300 -0.001 0.000 1.103 185 V CB -0.657 31.165 31.823 -0.001 0.000 0.688 185 V HN 0.901 nan 8.190 nan 0.000 0.480 186 D N 1.233 121.632 120.400 -0.001 0.000 2.378 186 D HA 0.013 4.652 4.640 -0.001 0.000 0.227 186 D C 1.724 178.023 176.300 -0.002 0.000 1.012 186 D CA 1.047 55.046 54.000 -0.001 0.000 0.905 186 D CB 0.369 41.169 40.800 0.000 0.000 0.895 186 D HN 0.605 nan 8.370 nan 0.000 0.532 187 A N 0.721 123.540 122.820 -0.002 0.000 2.119 187 A HA 0.212 4.531 4.320 -0.001 0.000 0.216 187 A C 2.257 179.839 177.584 -0.005 0.000 1.152 187 A CA 0.927 52.962 52.037 -0.003 0.000 0.708 187 A CB -0.507 18.491 19.000 -0.003 0.000 0.805 187 A HN 0.362 nan 8.150 nan 0.000 0.460 188 G N -0.650 108.147 108.800 -0.005 0.000 3.042 188 G HA2 0.304 4.263 3.960 -0.001 0.000 0.212 188 G HA3 0.304 4.263 3.960 -0.001 0.000 0.212 188 G C 0.454 175.349 174.900 -0.009 0.000 1.166 188 G CA -0.217 44.879 45.100 -0.007 0.000 0.767 188 G HN 0.422 nan 8.290 nan 0.000 0.546 189 I N 1.701 122.267 120.570 -0.007 0.000 2.452 189 I HA 0.219 4.388 4.170 -0.001 0.000 0.287 189 I C -0.527 175.585 176.117 -0.007 0.000 1.079 189 I CA -0.205 61.091 61.300 -0.007 0.000 1.387 189 I CB 1.566 39.564 38.000 -0.003 0.000 1.404 189 I HN -0.266 nan 8.210 nan 0.000 0.522 190 V N 6.825 126.732 119.914 -0.011 0.000 2.531 190 V HA 0.273 4.392 4.120 -0.001 0.000 0.301 190 V C 0.008 176.096 176.094 -0.009 0.000 1.034 190 V CA -1.156 61.137 62.300 -0.011 0.000 0.865 190 V CB 1.864 33.677 31.823 -0.017 0.000 0.995 190 V HN 0.545 nan 8.190 nan 0.000 0.424 191 K N 2.964 123.364 120.400 -0.001 0.000 2.447 191 K HA 0.238 4.557 4.320 -0.001 0.000 0.281 191 K C 1.149 177.755 176.600 0.010 0.000 1.031 191 K CA 0.351 56.644 56.287 0.011 0.000 1.019 191 K CB 1.129 33.638 32.500 0.014 0.000 0.918 191 K HN 0.835 nan 8.250 nan 0.000 0.476 192 A N 2.306 125.138 122.820 0.020 0.000 2.066 192 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 192 A C 0.857 178.481 177.584 0.066 0.000 1.157 192 A CA 1.440 53.480 52.037 0.005 0.000 0.670 192 A CB -0.022 18.944 19.000 -0.057 0.000 0.804 192 A HN 0.788 nan 8.150 nan 0.000 0.453 193 S N -3.987 111.775 115.700 0.104 0.000 2.672 193 S HA 0.584 5.053 4.470 -0.001 0.000 0.271 193 S C 0.152 174.772 174.600 0.033 0.000 1.171 193 S CA 0.014 58.266 58.200 0.088 0.000 0.817 193 S CB 0.887 64.182 63.200 0.158 0.000 1.150 193 S HN 1.082 nan 8.310 nan 0.000 0.478 194 A N 0.939 123.759 122.820 -0.000 0.000 2.310 194 A HA 0.545 4.865 4.320 -0.001 0.000 0.230 194 A C 0.759 178.324 177.584 -0.031 0.000 1.294 194 A CA -0.253 51.775 52.037 -0.016 0.000 0.898 194 A CB -1.236 17.749 19.000 -0.024 0.000 0.917 194 A HN 0.719 nan 8.150 nan 0.000 0.491 195 S N 0.099 115.777 115.700 -0.036 0.000 2.559 195 S HA 0.063 4.532 4.470 -0.001 0.000 0.282 195 S C 1.240 175.822 174.600 -0.030 0.000 1.336 195 S CA 0.196 58.361 58.200 -0.058 0.000 1.037 195 S CB 0.830 63.992 63.200 -0.063 0.000 0.853 195 S HN 0.622 nan 8.310 nan 0.000 0.523 196 K N 1.577 121.956 120.400 -0.035 0.000 1.991 196 K HA 0.093 4.412 4.320 -0.001 0.000 0.208 196 K C 1.665 178.260 176.600 -0.009 0.000 1.038 196 K CA 0.786 57.060 56.287 -0.021 0.000 0.943 196 K CB -0.636 31.848 32.500 -0.025 0.000 0.736 196 K HN 0.672 nan 8.250 nan 0.000 0.440 197 G N 0.629 109.425 108.800 -0.007 0.000 2.529 197 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.234 197 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.234 197 G C 0.037 174.947 174.900 0.016 0.000 1.527 197 G CA 0.260 45.362 45.100 0.004 0.000 1.062 197 G HN 0.275 nan 8.290 nan 0.000 0.558 198 D N -1.456 118.958 120.400 0.024 0.000 2.369 198 D HA 0.087 4.727 4.640 -0.001 0.000 0.211 198 D C 0.436 176.769 176.300 0.054 0.000 1.077 198 D CA -0.097 53.923 54.000 0.034 0.000 0.842 198 D CB 0.224 41.040 40.800 0.027 0.000 0.947 198 D HN 0.357 nan 8.370 nan 0.000 0.509 199 E N -0.035 120.201 120.200 0.060 0.000 2.183 199 E HA 0.181 4.530 4.350 -0.001 0.000 0.271 199 E C -0.921 175.755 176.600 0.127 0.000 0.919 199 E CA -0.881 55.577 56.400 0.097 0.000 0.781 199 E CB 0.832 30.580 29.700 0.079 0.000 1.140 199 E HN -0.042 nan 8.360 nan 0.000 0.402 200 F N 3.914 123.892 119.950 0.046 0.000 2.538 200 F HA 0.093 4.619 4.527 -0.001 0.000 0.371 200 F C 0.428 176.312 175.800 0.140 0.000 1.087 200 F CA 0.714 58.737 58.000 0.038 0.000 1.250 200 F CB 0.753 39.747 39.000 -0.010 0.000 1.110 200 F HN 0.426 nan 8.300 nan 0.000 0.570 201 S N 2.019 117.298 115.700 -0.702 0.000 3.067 201 S HA 0.062 4.531 4.470 -0.001 0.000 0.253 201 S C -0.258 174.086 174.600 -0.426 0.000 0.942 201 S CA -0.534 57.489 58.200 -0.296 0.000 1.197 201 S CB -0.457 62.694 63.200 -0.081 0.000 1.143 201 S HN 0.669 nan 8.310 nan 0.000 0.638 202 D N 1.855 121.576 120.400 -1.131 0.000 2.688 202 D HA 0.313 4.953 4.640 -0.001 0.000 0.228 202 D C -0.854 175.152 176.300 -0.490 0.000 1.116 202 D CA -0.116 53.504 54.000 -0.633 0.000 1.023 202 D CB -0.622 39.896 40.800 -0.470 0.000 1.100 202 D HN 0.228 nan 8.370 nan 0.000 0.487 203 F N -0.142 119.642 119.950 -0.277 0.000 2.411 203 F HA 0.177 4.703 4.527 -0.001 0.000 0.324 203 F C 2.037 177.731 175.800 -0.176 0.000 1.086 203 F CA -0.669 57.261 58.000 -0.117 0.000 1.028 203 F CB 1.550 40.536 39.000 -0.023 0.000 1.284 203 F HN 0.068 nan 8.300 nan 0.000 0.501 204 S N 0.813 116.583 115.700 0.117 0.000 2.539 204 S HA 0.119 4.588 4.470 -0.001 0.000 0.226 204 S C 0.422 175.048 174.600 0.042 0.000 1.054 204 S CA -0.362 57.857 58.200 0.032 0.000 0.910 204 S CB -0.757 62.471 63.200 0.047 0.000 0.818 204 S HN 0.381 nan 8.310 nan 0.000 0.490 205 F N 3.796 123.860 119.950 0.190 0.000 2.589 205 F HA 0.447 4.974 4.527 -0.001 0.000 0.352 205 F C 0.056 175.912 175.800 0.093 0.000 1.168 205 F CA -1.027 57.075 58.000 0.170 0.000 1.353 205 F CB 0.255 39.428 39.000 0.287 0.000 1.116 205 F HN 0.188 nan 8.300 nan 0.000 0.608 206 K N 2.428 122.916 120.400 0.147 0.000 2.253 206 K HA 0.244 4.563 4.320 -0.001 0.000 0.277 206 K C -0.530 176.148 176.600 0.131 0.000 1.053 206 K CA -0.536 55.749 56.287 -0.004 0.000 0.892 206 K CB 1.281 33.795 32.500 0.023 0.000 1.102 206 K HN 0.833 nan 8.250 nan 0.000 0.469 207 E N 3.146 123.336 120.200 -0.017 0.000 2.493 207 E HA 0.001 4.351 4.350 -0.001 0.000 0.255 207 E C 0.058 176.690 176.600 0.052 0.000 0.999 207 E CA -0.172 56.307 56.400 0.131 0.000 0.934 207 E CB 0.380 30.081 29.700 0.003 0.000 0.940 207 E HN 0.810 nan 8.360 nan 0.000 0.473 208 G N 3.959 112.781 108.800 0.036 0.000 2.554 208 G HA2 0.023 3.983 3.960 -0.001 0.000 0.238 208 G HA3 0.023 3.983 3.960 -0.001 0.000 0.238 208 G C -0.356 174.514 174.900 -0.050 0.000 1.259 208 G CA -0.441 44.643 45.100 -0.027 0.000 0.843 208 G HN 0.746 nan 8.290 nan 0.000 0.582 209 N N -0.603 118.070 118.700 -0.045 0.000 2.571 209 N HA 0.373 5.113 4.740 -0.001 0.000 0.286 209 N C -1.532 173.957 175.510 -0.035 0.000 1.138 209 N CA -0.659 52.363 53.050 -0.046 0.000 0.859 209 N CB 2.045 40.514 38.487 -0.031 0.000 1.414 209 N HN 0.424 nan 8.380 nan 0.000 0.529 210 T N 0.611 115.136 114.554 -0.049 0.000 3.170 210 T HA 0.576 4.925 4.350 -0.001 0.000 0.315 210 T C -0.583 174.101 174.700 -0.027 0.000 0.967 210 T CA -0.377 61.708 62.100 -0.025 0.000 1.024 210 T CB 0.465 69.320 68.868 -0.022 0.000 1.018 210 T HN 0.681 nan 8.240 nan 0.000 0.449 211 A N 4.206 127.024 122.820 -0.002 0.000 2.573 211 A HA 0.486 4.806 4.320 -0.001 0.000 0.250 211 A C 0.804 178.398 177.584 0.016 0.000 1.049 211 A CA 0.534 52.575 52.037 0.007 0.000 0.767 211 A CB -0.213 18.799 19.000 0.021 0.000 0.965 211 A HN 0.854 nan 8.150 nan 0.000 0.514 212 T N 2.315 116.881 114.554 0.019 0.000 2.926 212 T HA 0.653 5.002 4.350 -0.001 0.000 0.289 212 T C -0.478 174.264 174.700 0.071 0.000 1.054 212 T CA -0.595 61.534 62.100 0.049 0.000 1.015 212 T CB 0.488 69.396 68.868 0.066 0.000 1.167 212 T HN 0.495 nan 8.240 nan 0.000 0.526 213 L N 2.678 123.955 121.223 0.090 0.000 2.325 213 L HA 0.554 4.893 4.340 -0.001 0.000 0.278 213 L C 0.182 177.105 176.870 0.087 0.000 1.023 213 L CA -1.010 53.880 54.840 0.084 0.000 0.811 213 L CB 1.681 43.787 42.059 0.078 0.000 1.249 213 L HN 0.595 nan 8.230 nan 0.000 0.431 214 K N 2.064 122.512 120.400 0.079 0.000 2.237 214 K HA 0.171 4.490 4.320 -0.001 0.000 0.270 214 K C 0.832 177.480 176.600 0.080 0.000 1.015 214 K CA -0.593 55.737 56.287 0.073 0.000 0.949 214 K CB 1.384 33.927 32.500 0.070 0.000 0.976 214 K HN 0.480 nan 8.250 nan 0.000 0.472 215 I N 2.506 123.118 120.570 0.070 0.000 3.083 215 I HA -0.155 4.014 4.170 -0.001 0.000 0.273 215 I C 1.587 177.835 176.117 0.218 0.000 1.297 215 I CA 1.158 62.532 61.300 0.123 0.000 1.452 215 I CB -0.955 37.111 38.000 0.111 0.000 1.078 215 I HN 0.761 nan 8.210 nan 0.000 0.484 216 A N 0.017 122.945 122.820 0.181 0.000 1.935 216 A HA -0.107 4.212 4.320 -0.001 0.000 0.214 216 A C 1.852 179.580 177.584 0.240 0.000 1.178 216 A CA 0.997 53.186 52.037 0.254 0.000 0.640 216 A CB -0.293 18.799 19.000 0.153 0.000 0.825 216 A HN 0.338 nan 8.150 nan 0.000 0.447 217 D N 0.004 120.500 120.400 0.159 0.000 2.178 217 D HA -0.125 4.515 4.640 -0.001 0.000 0.201 217 D C 1.720 178.097 176.300 0.129 0.000 0.980 217 D CA 1.078 55.155 54.000 0.128 0.000 0.842 217 D CB -0.245 40.611 40.800 0.093 0.000 0.948 217 D HN 0.537 nan 8.370 nan 0.000 0.472 218 I N -0.219 120.434 120.570 0.138 0.000 2.546 218 I HA -0.191 3.978 4.170 -0.001 0.000 0.255 218 I C 1.977 178.175 176.117 0.135 0.000 1.163 218 I CA 0.450 61.821 61.300 0.119 0.000 1.457 218 I CB 0.042 38.078 38.000 0.062 0.000 1.092 218 I HN -0.200 nan 8.210 nan 0.000 0.434 219 F N 0.984 120.936 119.950 0.003 0.000 2.113 219 F HA -0.172 4.355 4.527 -0.001 0.000 0.297 219 F C 2.136 177.892 175.800 -0.072 0.000 1.103 219 F CA 1.990 59.932 58.000 -0.097 0.000 1.248 219 F CB -0.505 38.367 39.000 -0.214 0.000 0.999 219 F HN -0.138 nan 8.300 nan 0.000 0.475 220 V N 0.321 120.255 119.914 0.033 0.000 2.515 220 V HA -0.279 3.841 4.120 -0.001 0.000 0.250 220 V C 2.264 178.308 176.094 -0.082 0.000 1.058 220 V CA 1.979 64.246 62.300 -0.055 0.000 1.064 220 V CB -0.932 30.926 31.823 0.059 0.000 0.675 220 V HN 0.453 nan 8.190 nan 0.000 0.461 221 Q N -0.179 119.608 119.800 -0.022 0.000 2.436 221 Q HA -0.140 4.200 4.340 -0.001 0.000 0.209 221 Q C 1.661 177.619 176.000 -0.070 0.000 0.965 221 Q CA 1.141 56.942 55.803 -0.004 0.000 0.910 221 Q CB 0.196 28.987 28.738 0.088 0.000 0.980 221 Q HN 0.750 nan 8.270 nan 0.000 0.491 222 E N -0.470 119.645 120.200 -0.141 0.000 2.572 222 E HA 0.060 4.410 4.350 -0.001 0.000 0.220 222 E C -0.428 176.009 176.600 -0.271 0.000 0.945 222 E CA 0.160 56.446 56.400 -0.189 0.000 1.070 222 E CB 0.836 30.457 29.700 -0.132 0.000 1.090 222 E HN 0.178 nan 8.360 nan 0.000 0.506 223 K N -0.056 120.120 120.400 -0.374 0.000 3.564 223 K HA 0.200 4.519 4.320 -0.001 0.000 0.157 223 K C 0.338 176.696 176.600 -0.403 0.000 1.017 223 K CA -0.363 55.675 56.287 -0.415 0.000 0.802 223 K CB -0.046 32.116 32.500 -0.563 0.000 0.764 223 K HN 0.060 nan 8.250 nan 0.000 0.460 224 G N 0.000 108.658 108.800 -0.237 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.022 45.100 -0.131 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925