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 3e5h_1_A DATA FIRST_RESID 7 DATA SEQUENCE GSHMRQLKIV VLGDGASGKT SLTTCFAQET FGKQYKQTIG LDFFLRRITL DATA SEQUENCE PGNLNVTLQI WDIGGQTIGG KMLDKYIYGA QGVLLVYDIT NYQSFENLED DATA SEQUENCE WYTVVKKVSE ESETQPLVAL VGNKIDLEHM RTIKPEKHLR FCQENGFSSH DATA SEQUENCE FVSAKTGDSV FLCFQKVAAE ILGIKLN 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 4.407 3.960 0.744 0.000 0.244 7 G C 0.000 174.867 174.900 -0.055 0.000 0.946 7 G CA 0.000 45.070 45.100 -0.050 0.000 0.502 8 S N -0.832 114.823 115.700 -0.076 0.000 2.535 8 S HA 0.456 5.372 4.470 0.744 0.000 0.272 8 S C 0.366 174.923 174.600 -0.072 0.000 1.149 8 S CA -0.362 57.810 58.200 -0.047 0.000 0.888 8 S CB 1.078 64.289 63.200 0.017 0.000 1.110 8 S HN 0.711 nan 8.310 nan 0.000 0.463 9 H N 3.801 122.886 119.070 0.024 0.000 2.521 9 H HA 0.145 5.148 4.556 0.744 0.000 0.286 9 H C 0.924 176.269 175.328 0.030 0.000 1.034 9 H CA 1.377 57.440 56.048 0.025 0.000 1.278 9 H CB -0.081 29.696 29.762 0.026 0.000 1.386 9 H HN 0.515 nan 8.280 nan 0.000 0.567 10 M N 0.136 119.818 119.600 0.137 0.000 2.302 10 M HA -0.254 4.673 4.480 0.744 0.000 0.200 10 M C 0.069 176.434 176.300 0.109 0.000 0.366 10 M CA 0.544 55.905 55.300 0.103 0.000 0.440 10 M CB -1.990 30.655 32.600 0.076 0.000 1.475 10 M HN 0.373 nan 8.290 nan 0.000 0.905 11 R N 1.356 121.928 120.500 0.120 0.000 2.272 11 R HA 0.302 5.089 4.340 0.744 0.000 0.334 11 R C 0.090 176.435 176.300 0.074 0.000 1.117 11 R CA 0.206 56.355 56.100 0.083 0.000 0.966 11 R CB 0.551 30.880 30.300 0.047 0.000 1.049 11 R HN 0.496 nan 8.270 nan 0.000 0.477 12 Q N 4.914 124.761 119.800 0.079 0.000 2.321 12 Q HA 0.369 5.156 4.340 0.744 0.000 0.270 12 Q C -1.475 174.578 176.000 0.089 0.000 1.032 12 Q CA -0.706 55.153 55.803 0.093 0.000 0.784 12 Q CB 1.479 30.288 28.738 0.118 0.000 1.264 12 Q HN 0.548 nan 8.270 nan 0.000 0.448 13 L N 3.461 124.737 121.223 0.087 0.000 2.322 13 L HA 0.534 5.320 4.340 0.744 0.000 0.281 13 L C -0.377 176.555 176.870 0.104 0.000 1.014 13 L CA -0.843 54.039 54.840 0.070 0.000 0.815 13 L CB 1.697 43.783 42.059 0.045 0.000 1.247 13 L HN 0.489 nan 8.230 nan 0.000 0.421 14 K N 4.379 124.827 120.400 0.080 0.000 2.316 14 K HA 0.407 5.173 4.320 0.744 0.000 0.289 14 K C -0.949 175.652 176.600 0.001 0.000 1.070 14 K CA -0.413 55.921 56.287 0.078 0.000 0.928 14 K CB 0.593 33.063 32.500 -0.051 0.000 1.039 14 K HN 0.423 nan 8.250 nan 0.000 0.480 15 I N 6.447 127.066 120.570 0.082 0.000 2.389 15 I HA 0.159 4.775 4.170 0.744 0.000 0.288 15 I C -0.174 175.997 176.117 0.090 0.000 0.999 15 I CA -0.957 60.377 61.300 0.056 0.000 1.129 15 I CB 1.253 39.319 38.000 0.111 0.000 1.288 15 I HN 0.402 nan 8.210 nan 0.000 0.444 16 V N 5.309 125.225 119.914 0.004 0.000 2.435 16 V HA 0.693 5.259 4.120 0.744 0.000 0.290 16 V C -0.233 175.883 176.094 0.036 0.000 1.030 16 V CA -0.629 61.706 62.300 0.058 0.000 0.881 16 V CB 1.776 33.592 31.823 -0.012 0.000 0.983 16 V HN 0.349 nan 8.190 nan 0.000 0.445 17 V N 6.493 126.450 119.914 0.070 0.000 2.357 17 V HA 0.538 5.105 4.120 0.744 0.000 0.284 17 V C 0.004 176.039 176.094 -0.098 0.000 1.018 17 V CA -0.293 61.994 62.300 -0.022 0.000 0.841 17 V CB 0.953 32.789 31.823 0.022 0.000 0.991 17 V HN 0.831 nan 8.190 nan 0.000 0.437 18 L N 4.032 125.115 121.223 -0.234 0.000 2.323 18 L HA 1.064 5.851 4.340 0.744 0.000 0.265 18 L C 0.468 176.853 176.870 -0.808 0.000 1.012 18 L CA -0.491 54.029 54.840 -0.533 0.000 0.820 18 L CB 2.269 44.132 42.059 -0.327 0.000 1.334 18 L HN 0.847 nan 8.230 nan 0.000 0.427 19 G N 0.541 108.386 108.800 -1.592 0.000 2.353 19 G HA2 0.134 4.540 3.960 0.744 0.000 0.308 19 G HA3 0.134 4.540 3.960 0.744 0.000 0.308 19 G C -1.902 172.619 174.900 -0.632 0.000 1.418 19 G CA -0.702 43.702 45.100 -1.159 0.000 0.966 19 G HN 0.697 nan 8.290 nan 0.000 0.638 20 D N -0.410 119.936 120.400 -0.090 0.000 2.371 20 D HA 0.453 5.539 4.640 0.744 0.000 0.242 20 D C 1.688 178.045 176.300 0.095 0.000 1.218 20 D CA 0.587 54.706 54.000 0.198 0.000 0.945 20 D CB 0.628 41.587 40.800 0.264 0.000 1.137 20 D HN 1.002 nan 8.370 nan 0.000 0.464 21 G N -0.621 108.267 108.800 0.146 0.000 2.498 21 G HA2 -0.063 4.343 3.960 0.744 0.000 0.219 21 G HA3 -0.063 4.343 3.960 0.744 0.000 0.219 21 G C 1.305 176.175 174.900 -0.050 0.000 1.119 21 G CA 0.795 45.961 45.100 0.111 0.000 0.766 21 G HN 0.668 nan 8.290 nan 0.000 0.552 22 A N 0.914 123.709 122.820 -0.042 0.000 2.208 22 A HA 0.228 4.994 4.320 0.744 0.000 0.209 22 A C 2.542 180.092 177.584 -0.057 0.000 1.161 22 A CA 1.533 53.512 52.037 -0.097 0.000 0.782 22 A CB -0.278 18.706 19.000 -0.026 0.000 0.816 22 A HN 0.542 nan 8.150 nan 0.000 0.477 23 S N -1.350 114.334 115.700 -0.026 0.000 2.406 23 S HA 0.299 5.215 4.470 0.744 0.000 0.228 23 S C 1.468 176.051 174.600 -0.029 0.000 1.020 23 S CA 1.129 59.318 58.200 -0.018 0.000 0.965 23 S CB -0.461 62.720 63.200 -0.032 0.000 0.798 23 S HN 1.845 nan 8.310 nan 0.000 0.488 24 G N 1.393 110.182 108.800 -0.018 0.000 2.141 24 G HA2 -0.212 4.195 3.960 0.744 0.000 0.195 24 G HA3 -0.212 4.195 3.960 0.744 0.000 0.195 24 G C 0.536 175.449 174.900 0.022 0.000 1.012 24 G CA 0.246 45.358 45.100 0.020 0.000 0.696 24 G HN 0.505 nan 8.290 nan 0.000 0.508 25 K N -0.535 119.864 120.400 -0.001 0.000 2.032 25 K HA -0.083 4.684 4.320 0.744 0.000 0.209 25 K C 2.553 179.160 176.600 0.012 0.000 1.048 25 K CA 1.911 58.193 56.287 -0.009 0.000 0.927 25 K CB -0.288 32.193 32.500 -0.031 0.000 0.712 25 K HN 0.330 nan 8.250 nan 0.000 0.441 26 T N 0.876 115.452 114.554 0.036 0.000 2.777 26 T HA -0.087 4.710 4.350 0.744 0.000 0.266 26 T C 2.108 176.800 174.700 -0.015 0.000 1.040 26 T CA 1.420 63.531 62.100 0.019 0.000 1.141 26 T CB -0.142 68.776 68.868 0.083 0.000 0.868 26 T HN 0.147 nan 8.240 nan 0.000 0.444 27 S N 1.315 117.040 115.700 0.040 0.000 2.368 27 S HA 0.041 4.958 4.470 0.744 0.000 0.225 27 S C 2.013 176.687 174.600 0.124 0.000 1.030 27 S CA 0.791 59.050 58.200 0.099 0.000 0.999 27 S CB -0.439 62.888 63.200 0.211 0.000 0.844 27 S HN 0.342 nan 8.310 nan 0.000 0.459 28 L N 0.946 122.226 121.223 0.095 0.000 2.017 28 L HA -0.137 4.650 4.340 0.744 0.000 0.208 28 L C 2.679 179.623 176.870 0.124 0.000 1.073 28 L CA 1.298 56.214 54.840 0.127 0.000 0.745 28 L CB -1.023 41.094 42.059 0.097 0.000 0.894 28 L HN 0.327 nan 8.230 nan 0.000 0.432 29 T N -1.460 113.079 114.554 -0.026 0.000 2.777 29 T HA -0.172 4.625 4.350 0.744 0.000 0.266 29 T C 1.871 176.310 174.700 -0.436 0.000 1.040 29 T CA 1.875 63.804 62.100 -0.286 0.000 1.141 29 T CB -0.370 68.175 68.868 -0.537 0.000 0.868 29 T HN 0.558 nan 8.240 nan 0.000 0.444 30 T N -0.448 113.901 114.554 -0.342 0.000 2.904 30 T HA -0.099 4.697 4.350 0.744 0.000 0.267 30 T C 2.292 176.962 174.700 -0.050 0.000 1.059 30 T CA 1.044 63.018 62.100 -0.211 0.000 1.137 30 T CB -1.201 67.628 68.868 -0.066 0.000 0.879 30 T HN 0.468 nan 8.240 nan 0.000 0.467 31 C N 0.327 119.650 119.300 0.039 0.000 2.429 31 C HA 0.058 4.964 4.460 0.744 0.000 0.277 31 C C 2.294 177.346 174.990 0.103 0.000 1.262 31 C CA 0.716 59.796 59.018 0.104 0.000 1.733 31 C CB -1.837 25.997 27.740 0.156 0.000 2.010 31 C HN 0.633 nan 8.230 nan 0.000 0.483 32 F N 1.609 121.499 119.950 -0.100 0.000 2.128 32 F HA 0.087 5.059 4.527 0.742 0.000 0.295 32 F C 2.313 178.003 175.800 -0.182 0.000 1.100 32 F CA 1.721 59.615 58.000 -0.177 0.000 1.260 32 F CB -0.282 38.356 39.000 -0.602 0.000 1.009 32 F HN 0.223 nan 8.300 nan 0.000 0.476 33 A N -0.200 122.391 122.820 -0.382 0.000 2.016 33 A HA -0.078 4.688 4.320 0.744 0.000 0.217 33 A C 1.530 178.979 177.584 -0.226 0.000 1.162 33 A CA 1.332 53.117 52.037 -0.420 0.000 0.662 33 A CB -0.428 18.438 19.000 -0.223 0.000 0.812 33 A HN 0.700 nan 8.150 nan 0.000 0.450 34 Q N -1.845 117.877 119.800 -0.130 0.000 1.988 34 Q HA 0.225 5.012 4.340 0.744 0.000 0.199 34 Q C -0.861 175.121 176.000 -0.031 0.000 0.767 34 Q CA 0.027 55.793 55.803 -0.061 0.000 0.966 34 Q CB -0.234 28.504 28.738 0.000 0.000 1.219 34 Q HN 0.480 nan 8.270 nan 0.000 0.432 35 E N 0.570 120.755 120.200 -0.025 0.000 2.240 35 E HA -0.210 4.586 4.350 0.744 0.000 0.194 35 E C -0.799 175.826 176.600 0.041 0.000 1.385 35 E CA 1.172 57.581 56.400 0.015 0.000 0.686 35 E CB -1.640 28.058 29.700 -0.004 0.000 1.125 35 E HN 0.438 nan 8.360 nan 0.000 0.359 36 T N 0.066 114.663 114.554 0.072 0.000 2.853 36 T HA 0.675 5.471 4.350 0.744 0.000 0.311 36 T C -2.022 172.789 174.700 0.185 0.000 1.307 36 T CA -0.719 61.442 62.100 0.102 0.000 1.019 36 T CB 1.415 70.320 68.868 0.062 0.000 1.264 36 T HN 0.259 nan 8.240 nan 0.000 0.497 37 F N 1.255 121.214 119.950 0.016 0.000 2.591 37 F HA 0.730 5.709 4.527 0.754 0.000 0.309 37 F C -0.373 175.442 175.800 0.026 0.000 1.098 37 F CA -0.244 57.768 58.000 0.021 0.000 0.937 37 F CB 1.990 41.000 39.000 0.018 0.000 1.250 37 F HN 0.745 nan 8.300 nan 0.000 0.447 38 G N 4.208 112.485 108.800 -0.872 0.000 2.590 38 G HA2 0.346 4.753 3.960 0.744 0.000 0.310 38 G HA3 0.346 4.753 3.960 0.744 0.000 0.310 38 G C -0.397 174.027 174.900 -0.793 0.000 1.347 38 G CA -0.634 44.117 45.100 -0.583 0.000 0.963 38 G HN 0.771 nan 8.290 nan 0.000 0.494 39 K N 0.370 120.586 120.400 -0.306 0.000 2.116 39 K HA 0.021 4.787 4.320 0.744 0.000 0.203 39 K C 1.439 178.012 176.600 -0.046 0.000 1.052 39 K CA 0.500 56.732 56.287 -0.092 0.000 0.952 39 K CB 0.154 32.700 32.500 0.077 0.000 0.729 39 K HN 0.577 nan 8.250 nan 0.000 0.446 40 Q N 0.870 120.646 119.800 -0.041 0.000 2.293 40 Q HA -0.045 4.742 4.340 0.744 0.000 0.263 40 Q C -1.207 174.824 176.000 0.052 0.000 1.002 40 Q CA -0.358 55.455 55.803 0.017 0.000 0.910 40 Q CB 0.398 29.138 28.738 0.003 0.000 1.185 40 Q HN 0.090 nan 8.270 nan 0.000 0.401 41 Y N 4.970 125.245 120.300 -0.041 0.000 2.496 41 Y HA 0.111 4.685 4.550 0.040 0.000 0.334 41 Y C -1.031 174.858 175.900 -0.018 0.000 1.080 41 Y CA 0.028 58.111 58.100 -0.030 0.000 1.355 41 Y CB 0.403 38.862 38.460 -0.001 0.000 1.193 41 Y HN 0.426 nan 8.280 nan 0.000 0.523 42 K N 6.860 127.145 120.400 -0.192 0.000 2.507 42 K HA 0.172 4.938 4.320 0.744 0.000 0.253 42 K C -0.711 175.669 176.600 -0.366 0.000 0.969 42 K CA -0.770 55.331 56.287 -0.309 0.000 0.908 42 K CB 1.626 34.053 32.500 -0.122 0.000 1.127 42 K HN 0.692 nan 8.250 nan 0.000 0.437 43 Q N 1.975 121.407 119.800 -0.614 0.000 2.330 43 Q HA 0.025 4.811 4.340 0.744 0.000 0.279 43 Q C -0.733 175.225 176.000 -0.071 0.000 1.024 43 Q CA 0.462 56.067 55.803 -0.331 0.000 0.900 43 Q CB 0.606 29.168 28.738 -0.294 0.000 1.221 43 Q HN 0.404 nan 8.270 nan 0.000 0.396 44 T N 5.635 120.218 114.554 0.048 0.000 2.761 44 T HA 0.275 5.072 4.350 0.744 0.000 0.296 44 T C -0.048 174.696 174.700 0.075 0.000 0.934 44 T CA -0.443 61.697 62.100 0.067 0.000 1.091 44 T CB 0.239 69.172 68.868 0.109 0.000 0.896 44 T HN 0.408 nan 8.240 nan 0.000 0.515 45 I N 3.984 124.584 120.570 0.051 0.000 2.304 45 I HA 0.372 4.988 4.170 0.744 0.000 0.291 45 I C 1.421 177.583 176.117 0.076 0.000 1.018 45 I CA 0.399 61.737 61.300 0.064 0.000 1.260 45 I CB -0.079 37.943 38.000 0.038 0.000 1.390 45 I HN 0.937 nan 8.210 nan 0.000 0.475 46 G N 6.762 115.636 108.800 0.123 0.000 3.377 46 G HA2 -0.245 4.162 3.960 0.744 0.000 0.304 46 G HA3 -0.245 4.162 3.960 0.744 0.000 0.304 46 G C -0.296 174.653 174.900 0.081 0.000 1.366 46 G CA 0.528 45.720 45.100 0.153 0.000 1.020 46 G HN 0.824 nan 8.290 nan 0.000 0.621 47 L N -2.536 118.673 121.223 -0.024 0.000 2.838 47 L HA 0.983 5.769 4.340 0.744 0.000 0.266 47 L C -1.271 175.565 176.870 -0.057 0.000 1.040 47 L CA -0.623 54.175 54.840 -0.069 0.000 0.906 47 L CB 1.618 43.508 42.059 -0.283 0.000 1.501 47 L HN 0.621 nan 8.230 nan 0.000 0.407 48 D N -0.534 119.867 120.400 0.002 0.000 2.552 48 D HA 0.690 5.776 4.640 0.744 0.000 0.239 48 D C -1.977 174.342 176.300 0.031 0.000 1.139 48 D CA -0.105 53.882 54.000 -0.022 0.000 0.914 48 D CB 2.603 43.424 40.800 0.035 0.000 1.461 48 D HN 0.610 nan 8.370 nan 0.000 0.462 49 F N 1.666 121.409 119.950 -0.345 0.000 2.547 49 F HA 0.632 5.604 4.527 0.741 0.000 0.316 49 F C -1.667 173.879 175.800 -0.422 0.000 1.121 49 F CA -0.632 57.173 58.000 -0.324 0.000 0.911 49 F CB 0.944 39.670 39.000 -0.456 0.000 1.179 49 F HN 0.193 nan 8.300 nan 0.000 0.443 50 F N 5.367 124.982 119.950 -0.559 0.000 2.577 50 F HA 0.717 5.687 4.527 0.738 0.000 0.318 50 F C -1.084 174.364 175.800 -0.586 0.000 1.065 50 F CA -0.977 56.769 58.000 -0.424 0.000 0.929 50 F CB 2.107 40.968 39.000 -0.232 0.000 1.237 50 F HN 0.174 nan 8.300 nan 0.000 0.468 51 L N 2.262 123.371 121.223 -0.190 0.000 2.386 51 L HA 0.686 5.472 4.340 0.744 0.000 0.271 51 L C -0.743 176.062 176.870 -0.107 0.000 0.993 51 L CA -0.713 54.025 54.840 -0.170 0.000 0.819 51 L CB 2.463 44.444 42.059 -0.129 0.000 1.294 51 L HN 0.606 nan 8.230 nan 0.000 0.414 52 R N 2.603 123.043 120.500 -0.101 0.000 2.548 52 R HA 0.452 5.239 4.340 0.744 0.000 0.280 52 R C -1.293 174.971 176.300 -0.061 0.000 1.061 52 R CA -0.770 55.233 56.100 -0.161 0.000 0.915 52 R CB 2.194 32.215 30.300 -0.465 0.000 1.210 52 R HN 0.636 nan 8.270 nan 0.000 0.442 53 R N 5.499 125.972 120.500 -0.044 0.000 2.312 53 R HA 0.467 5.253 4.340 0.744 0.000 0.311 53 R C -0.307 176.018 176.300 0.041 0.000 1.004 53 R CA -0.426 55.683 56.100 0.014 0.000 0.902 53 R CB 0.715 31.025 30.300 0.017 0.000 1.073 53 R HN 0.647 nan 8.270 nan 0.000 0.457 54 I N -0.644 119.979 120.570 0.088 0.000 3.002 54 I HA 0.536 5.152 4.170 0.744 0.000 0.310 54 I C -0.975 175.210 176.117 0.113 0.000 1.087 54 I CA -0.879 60.507 61.300 0.144 0.000 1.017 54 I CB 2.745 40.874 38.000 0.215 0.000 1.226 54 I HN 0.361 nan 8.210 nan 0.000 0.443 55 T N 5.169 119.800 114.554 0.129 0.000 2.788 55 T HA 0.550 5.347 4.350 0.744 0.000 0.296 55 T C -0.007 174.753 174.700 0.101 0.000 1.009 55 T CA -0.393 61.761 62.100 0.091 0.000 0.949 55 T CB 0.757 69.668 68.868 0.072 0.000 0.946 55 T HN 0.356 nan 8.240 nan 0.000 0.453 56 L N 4.037 125.301 121.223 0.069 0.000 2.468 56 L HA 0.417 5.204 4.340 0.744 0.000 0.254 56 L C -1.997 174.900 176.870 0.045 0.000 1.171 56 L CA -2.600 52.276 54.840 0.060 0.000 0.809 56 L CB 0.224 42.304 42.059 0.034 0.000 1.155 56 L HN 0.281 nan 8.230 nan 0.000 0.473 57 P HA 0.020 nan 4.420 nan 0.000 0.265 57 P C 0.442 177.754 177.300 0.020 0.000 1.187 57 P CA 0.749 63.869 63.100 0.033 0.000 0.766 57 P CB 0.480 32.199 31.700 0.031 0.000 0.820 58 G N 2.386 111.197 108.800 0.019 0.000 2.132 58 G HA2 -0.275 4.132 3.960 0.744 0.000 0.234 58 G HA3 -0.275 4.132 3.960 0.744 0.000 0.234 58 G C 0.337 175.244 174.900 0.012 0.000 0.989 58 G CA -0.047 45.060 45.100 0.013 0.000 0.676 58 G HN 0.628 nan 8.290 nan 0.000 0.522 59 N N -1.931 116.780 118.700 0.019 0.000 2.738 59 N HA -0.166 5.021 4.740 0.744 0.000 0.249 59 N C -0.039 175.476 175.510 0.007 0.000 1.047 59 N CA 1.304 54.367 53.050 0.022 0.000 0.707 59 N CB -0.786 37.717 38.487 0.026 0.000 0.937 59 N HN 0.874 nan 8.380 nan 0.000 0.545 60 L N 1.513 122.736 121.223 -0.001 0.000 2.272 60 L HA 0.357 5.144 4.340 0.744 0.000 0.284 60 L C -0.143 176.719 176.870 -0.014 0.000 1.045 60 L CA -0.601 54.219 54.840 -0.034 0.000 0.842 60 L CB 0.560 42.598 42.059 -0.035 0.000 1.224 60 L HN 0.035 nan 8.230 nan 0.000 0.430 61 N N 4.308 122.997 118.700 -0.019 0.000 2.472 61 N HA 0.461 5.647 4.740 0.744 0.000 0.277 61 N C -1.081 174.440 175.510 0.018 0.000 1.081 61 N CA -0.181 52.883 53.050 0.022 0.000 0.973 61 N CB 2.183 40.703 38.487 0.055 0.000 1.105 61 N HN 0.325 nan 8.380 nan 0.000 0.470 62 V N 1.434 121.371 119.914 0.038 0.000 2.760 62 V HA 0.333 4.900 4.120 0.744 0.000 0.309 62 V C -0.083 176.046 176.094 0.057 0.000 1.077 62 V CA -0.740 61.585 62.300 0.041 0.000 0.910 62 V CB 2.251 34.094 31.823 0.033 0.000 1.008 62 V HN 0.543 nan 8.190 nan 0.000 0.424 63 T N 5.509 120.100 114.554 0.061 0.000 2.758 63 T HA 0.624 5.420 4.350 0.744 0.000 0.285 63 T C -0.464 174.279 174.700 0.070 0.000 0.981 63 T CA -0.282 61.854 62.100 0.060 0.000 0.965 63 T CB 0.870 69.774 68.868 0.060 0.000 0.927 63 T HN 0.290 nan 8.240 nan 0.000 0.448 64 L N 4.054 125.323 121.223 0.077 0.000 2.265 64 L HA 0.323 5.110 4.340 0.744 0.000 0.288 64 L C 0.673 177.571 176.870 0.048 0.000 1.058 64 L CA 0.088 54.983 54.840 0.091 0.000 0.809 64 L CB 0.726 42.872 42.059 0.145 0.000 1.179 64 L HN 0.545 nan 8.230 nan 0.000 0.429 65 Q N 4.595 124.446 119.800 0.084 0.000 2.406 65 Q HA 0.436 5.222 4.340 0.744 0.000 0.242 65 Q C -0.795 175.299 176.000 0.158 0.000 1.036 65 Q CA -0.045 55.775 55.803 0.030 0.000 0.904 65 Q CB 0.979 29.924 28.738 0.344 0.000 1.244 65 Q HN 0.538 nan 8.270 nan 0.000 0.478 66 I N 2.153 122.714 120.570 -0.016 0.000 2.315 66 I HA 0.200 4.817 4.170 0.744 0.000 0.291 66 I C -0.738 175.556 176.117 0.295 0.000 1.006 66 I CA -0.614 60.798 61.300 0.187 0.000 1.265 66 I CB 0.616 38.673 38.000 0.094 0.000 1.387 66 I HN 0.435 nan 8.210 nan 0.000 0.475 67 W N 5.330 126.709 121.300 0.131 0.000 2.311 67 W HA 0.243 5.348 4.660 0.741 0.000 0.317 67 W C 0.104 176.700 176.519 0.128 0.000 1.065 67 W CA -0.840 56.616 57.345 0.185 0.000 1.364 67 W CB 0.295 29.857 29.460 0.170 0.000 1.233 67 W HN 0.340 nan 8.180 nan 0.000 0.409 68 D N 3.781 124.372 120.400 0.319 0.000 2.411 68 D HA 0.154 5.240 4.640 0.744 0.000 0.225 68 D C -0.359 176.043 176.300 0.171 0.000 1.156 68 D CA -0.183 53.952 54.000 0.225 0.000 0.874 68 D CB 0.457 41.429 40.800 0.287 0.000 1.034 68 D HN 0.006 nan 8.370 nan 0.000 0.502 69 I N 2.810 123.469 120.570 0.148 0.000 2.428 69 I HA 0.323 4.939 4.170 0.744 0.000 0.289 69 I C 1.486 177.698 176.117 0.159 0.000 1.019 69 I CA -0.799 60.596 61.300 0.160 0.000 1.351 69 I CB 0.768 38.912 38.000 0.239 0.000 1.412 69 I HN 0.368 nan 8.210 nan 0.000 0.513 70 G N 3.467 112.387 108.800 0.200 0.000 2.406 70 G HA2 0.314 4.721 3.960 0.744 0.000 0.251 70 G HA3 0.314 4.721 3.960 0.744 0.000 0.251 70 G C 1.034 176.126 174.900 0.319 0.000 1.271 70 G CA -0.111 45.119 45.100 0.216 0.000 0.859 70 G HN 0.899 nan 8.290 nan 0.000 0.540 71 G N 0.628 109.603 108.800 0.292 0.000 2.462 71 G HA2 -0.174 4.233 3.960 0.744 0.000 0.220 71 G HA3 -0.174 4.233 3.960 0.744 0.000 0.220 71 G C 1.486 176.666 174.900 0.467 0.000 1.121 71 G CA 0.488 45.845 45.100 0.429 0.000 0.758 71 G HN 0.539 nan 8.290 nan 0.000 0.559 72 Q N 0.434 120.415 119.800 0.303 0.000 2.472 72 Q HA -0.044 4.742 4.340 0.744 0.000 0.208 72 Q C 2.717 178.820 176.000 0.171 0.000 0.958 72 Q CA 1.291 57.217 55.803 0.205 0.000 0.932 72 Q CB -0.312 28.517 28.738 0.151 0.000 1.007 72 Q HN 0.702 nan 8.270 nan 0.000 0.508 73 T N -1.752 112.960 114.554 0.264 0.000 3.007 73 T HA -0.112 4.685 4.350 0.744 0.000 0.270 73 T C 1.741 176.455 174.700 0.024 0.000 1.107 73 T CA 0.425 62.654 62.100 0.215 0.000 1.118 73 T CB -0.196 68.907 68.868 0.393 0.000 0.889 73 T HN 0.105 nan 8.240 nan 0.000 0.506 74 I N 2.446 122.907 120.570 -0.181 0.000 2.567 74 I HA 0.138 4.754 4.170 0.744 0.000 0.257 74 I C 2.277 178.232 176.117 -0.271 0.000 1.184 74 I CA 0.614 61.589 61.300 -0.541 0.000 1.451 74 I CB -0.680 36.679 38.000 -1.068 0.000 1.089 74 I HN 0.369 nan 8.210 nan 0.000 0.441 75 G N -0.329 108.394 108.800 -0.129 0.000 2.813 75 G HA2 0.299 4.705 3.960 0.744 0.000 0.209 75 G HA3 0.299 4.705 3.960 0.744 0.000 0.209 75 G C 0.790 175.654 174.900 -0.060 0.000 1.150 75 G CA 0.433 45.485 45.100 -0.080 0.000 0.785 75 G HN 0.585 nan 8.290 nan 0.000 0.535 76 G N -1.025 107.740 108.800 -0.057 0.000 3.211 76 G HA2 0.483 4.890 3.960 0.744 0.000 0.262 76 G HA3 0.483 4.890 3.960 0.744 0.000 0.262 76 G C 0.319 175.176 174.900 -0.071 0.000 1.352 76 G CA -0.429 44.642 45.100 -0.048 0.000 1.004 76 G HN -0.058 nan 8.290 nan 0.000 0.559 77 K N -0.746 119.610 120.400 -0.074 0.000 2.354 77 K HA 0.079 4.845 4.320 0.744 0.000 0.194 77 K C 2.077 178.593 176.600 -0.140 0.000 1.038 77 K CA -0.117 56.115 56.287 -0.091 0.000 1.052 77 K CB 0.288 32.743 32.500 -0.075 0.000 0.861 77 K HN 0.385 nan 8.250 nan 0.000 0.535 78 M N 1.337 120.830 119.600 -0.179 0.000 2.279 78 M HA -0.109 4.817 4.480 0.744 0.000 0.264 78 M C 1.772 177.716 176.300 -0.594 0.000 1.062 78 M CA 1.100 56.172 55.300 -0.380 0.000 1.099 78 M CB -0.302 32.096 32.600 -0.335 0.000 1.394 78 M HN 0.075 nan 8.290 nan 0.000 0.426 79 L N 0.478 121.542 121.223 -0.265 0.000 2.042 79 L HA -0.224 4.562 4.340 0.744 0.000 0.210 79 L C 1.442 178.296 176.870 -0.027 0.000 1.076 79 L CA 2.165 56.973 54.840 -0.053 0.000 0.749 79 L CB -1.162 40.931 42.059 0.057 0.000 0.893 79 L HN 0.311 nan 8.230 nan 0.000 0.432 80 D N -0.353 120.007 120.400 -0.067 0.000 2.149 80 D HA -0.195 4.891 4.640 0.744 0.000 0.198 80 D C 2.136 178.436 176.300 0.000 0.000 0.990 80 D CA 1.454 55.442 54.000 -0.020 0.000 0.839 80 D CB -0.136 40.637 40.800 -0.045 0.000 0.948 80 D HN 0.425 nan 8.370 nan 0.000 0.460 81 K N -0.467 119.882 120.400 -0.085 0.000 2.155 81 K HA -0.089 4.677 4.320 0.744 0.000 0.203 81 K C 1.914 178.606 176.600 0.153 0.000 1.052 81 K CA 0.633 56.907 56.287 -0.020 0.000 0.948 81 K CB -0.110 32.335 32.500 -0.093 0.000 0.728 81 K HN 0.193 nan 8.250 nan 0.000 0.448 82 Y N 0.965 121.360 120.300 0.158 0.000 2.293 82 Y HA -0.078 4.918 4.550 0.742 0.000 0.291 82 Y C 1.971 177.825 175.900 -0.078 0.000 1.137 82 Y CA 0.322 58.525 58.100 0.170 0.000 1.202 82 Y CB -0.489 38.157 38.460 0.310 0.000 0.990 82 Y HN -0.009 nan 8.280 nan 0.000 0.537 83 I N -1.733 118.930 120.570 0.154 0.000 2.500 83 I HA -0.222 4.395 4.170 0.744 0.000 0.252 83 I C 0.668 176.773 176.117 -0.021 0.000 1.142 83 I CA 0.164 61.489 61.300 0.041 0.000 1.451 83 I CB -0.345 37.712 38.000 0.094 0.000 1.093 83 I HN 0.025 nan 8.210 nan 0.000 0.430 84 Y N 2.445 122.698 120.300 -0.079 0.000 2.805 84 Y HA 0.127 5.123 4.550 0.743 0.000 0.331 84 Y C 1.260 177.084 175.900 -0.126 0.000 1.241 84 Y CA 0.596 58.650 58.100 -0.077 0.000 1.546 84 Y CB 0.208 38.644 38.460 -0.040 0.000 1.248 84 Y HN 0.305 nan 8.280 nan 0.000 0.559 85 G N 3.237 111.594 108.800 -0.739 0.000 2.159 85 G HA2 -0.217 4.189 3.960 0.744 0.000 0.256 85 G HA3 -0.217 4.189 3.960 0.744 0.000 0.256 85 G C 0.214 174.913 174.900 -0.335 0.000 0.977 85 G CA -0.009 44.725 45.100 -0.609 0.000 0.652 85 G HN 1.341 nan 8.290 nan 0.000 0.531 86 A N -0.601 122.045 122.820 -0.289 0.000 2.477 86 A HA 0.632 5.399 4.320 0.744 0.000 0.246 86 A C 1.159 178.656 177.584 -0.145 0.000 1.078 86 A CA 1.224 53.126 52.037 -0.225 0.000 0.770 86 A CB 0.418 19.304 19.000 -0.190 0.000 1.011 86 A HN 0.389 nan 8.150 nan 0.000 0.494 87 Q N 0.958 120.696 119.800 -0.104 0.000 2.250 87 Q HA 0.250 5.037 4.340 0.744 0.000 0.200 87 Q C 0.873 176.838 176.000 -0.057 0.000 0.941 87 Q CA 1.283 57.046 55.803 -0.066 0.000 0.872 87 Q CB 0.481 29.195 28.738 -0.039 0.000 0.965 87 Q HN 0.912 nan 8.270 nan 0.000 0.480 88 G N -1.014 107.747 108.800 -0.064 0.000 2.620 88 G HA2 0.593 5.000 3.960 0.744 0.000 0.301 88 G HA3 0.593 5.000 3.960 0.744 0.000 0.301 88 G C -1.642 173.210 174.900 -0.080 0.000 1.347 88 G CA -0.432 44.626 45.100 -0.070 0.000 0.971 88 G HN -0.078 nan 8.290 nan 0.000 0.488 89 V N 1.686 121.543 119.914 -0.095 0.000 2.531 89 V HA 0.467 5.034 4.120 0.744 0.000 0.301 89 V C -0.859 175.127 176.094 -0.181 0.000 1.034 89 V CA -0.749 61.489 62.300 -0.103 0.000 0.865 89 V CB 1.633 33.421 31.823 -0.060 0.000 0.995 89 V HN 0.586 nan 8.190 nan 0.000 0.424 90 L N 5.743 126.849 121.223 -0.195 0.000 2.272 90 L HA 0.520 5.307 4.340 0.744 0.000 0.289 90 L C -0.238 176.478 176.870 -0.256 0.000 1.032 90 L CA 0.040 54.718 54.840 -0.271 0.000 0.810 90 L CB 1.293 43.165 42.059 -0.311 0.000 1.205 90 L HN 0.453 nan 8.230 nan 0.000 0.422 91 L N 4.873 125.912 121.223 -0.306 0.000 2.259 91 L HA 0.479 5.266 4.340 0.744 0.000 0.288 91 L C -0.540 176.236 176.870 -0.158 0.000 1.051 91 L CA -0.573 54.109 54.840 -0.263 0.000 0.824 91 L CB 0.997 42.842 42.059 -0.356 0.000 1.206 91 L HN 0.267 nan 8.230 nan 0.000 0.429 92 V N 3.837 123.659 119.914 -0.154 0.000 2.472 92 V HA 0.471 5.037 4.120 0.744 0.000 0.290 92 V C -0.466 175.659 176.094 0.052 0.000 1.037 92 V CA -0.638 61.610 62.300 -0.087 0.000 0.908 92 V CB 1.277 33.012 31.823 -0.147 0.000 0.985 92 V HN 0.601 nan 8.190 nan 0.000 0.454 93 Y N 0.708 121.005 120.300 -0.005 0.000 2.609 93 Y HA 0.763 5.758 4.550 0.741 0.000 0.342 93 Y C -0.806 175.141 175.900 0.078 0.000 1.058 93 Y CA -1.522 56.613 58.100 0.058 0.000 1.055 93 Y CB 1.571 40.141 38.460 0.183 0.000 1.292 93 Y HN 0.522 nan 8.280 nan 0.000 0.476 94 D N 2.479 122.946 120.400 0.111 0.000 2.313 94 D HA 0.135 5.221 4.640 0.744 0.000 0.239 94 D C 0.995 177.373 176.300 0.131 0.000 1.142 94 D CA -0.557 53.460 54.000 0.029 0.000 0.847 94 D CB 1.086 41.926 40.800 0.066 0.000 1.082 94 D HN 0.780 nan 8.370 nan 0.000 0.480 95 I N 1.484 122.053 120.570 -0.002 0.000 2.850 95 I HA -0.113 4.504 4.170 0.744 0.000 0.266 95 I C 1.337 177.552 176.117 0.164 0.000 1.257 95 I CA 1.226 62.618 61.300 0.153 0.000 1.465 95 I CB -0.485 37.565 38.000 0.083 0.000 1.091 95 I HN 0.331 nan 8.210 nan 0.000 0.467 96 T N -2.309 112.316 114.554 0.118 0.000 3.086 96 T HA 0.112 4.909 4.350 0.744 0.000 0.250 96 T C 0.678 175.457 174.700 0.132 0.000 1.074 96 T CA -0.296 61.867 62.100 0.105 0.000 0.988 96 T CB -0.402 68.508 68.868 0.069 0.000 0.988 96 T HN 0.410 nan 8.240 nan 0.000 0.530 97 N N 0.391 119.196 118.700 0.175 0.000 2.573 97 N HA 0.151 5.338 4.740 0.744 0.000 0.262 97 N C -0.178 175.467 175.510 0.225 0.000 1.029 97 N CA -0.574 52.582 53.050 0.177 0.000 0.882 97 N CB 1.201 39.768 38.487 0.134 0.000 1.204 97 N HN 0.169 nan 8.380 nan 0.000 0.519 98 Y N 3.554 123.929 120.300 0.125 0.000 2.165 98 Y HA -0.177 4.820 4.550 0.744 0.000 0.286 98 Y C 1.927 177.924 175.900 0.162 0.000 1.155 98 Y CA 1.998 60.179 58.100 0.134 0.000 1.164 98 Y CB 0.311 38.821 38.460 0.085 0.000 0.978 98 Y HN 0.602 nan 8.280 nan 0.000 0.513 99 Q N -0.479 119.368 119.800 0.079 0.000 2.124 99 Q HA -0.193 4.593 4.340 0.744 0.000 0.202 99 Q C 2.505 178.493 176.000 -0.019 0.000 0.977 99 Q CA 1.911 57.711 55.803 -0.004 0.000 0.850 99 Q CB -0.350 28.445 28.738 0.096 0.000 0.901 99 Q HN 0.650 nan 8.270 nan 0.000 0.429 100 S N 0.084 115.826 115.700 0.069 0.000 2.399 100 S HA -0.171 4.746 4.470 0.744 0.000 0.231 100 S C 1.714 176.376 174.600 0.103 0.000 1.022 100 S CA 0.840 59.113 58.200 0.121 0.000 0.983 100 S CB -0.452 62.852 63.200 0.173 0.000 0.803 100 S HN 0.404 nan 8.310 nan 0.000 0.480 101 F N 3.595 123.450 119.950 -0.158 0.000 2.128 101 F HA 0.038 5.010 4.527 0.740 0.000 0.295 101 F C 2.521 178.064 175.800 -0.428 0.000 1.100 101 F CA 1.586 59.347 58.000 -0.397 0.000 1.260 101 F CB -0.550 38.107 39.000 -0.571 0.000 1.009 101 F HN 0.440 nan 8.300 nan 0.000 0.476 102 E N -0.444 119.443 120.200 -0.521 0.000 2.153 102 E HA -0.245 4.551 4.350 0.744 0.000 0.194 102 E C 1.535 177.966 176.600 -0.282 0.000 0.988 102 E CA 1.503 57.602 56.400 -0.501 0.000 0.811 102 E CB -0.709 28.712 29.700 -0.465 0.000 0.746 102 E HN 0.320 nan 8.360 nan 0.000 0.466 103 N N 0.785 119.405 118.700 -0.133 0.000 2.453 103 N HA -0.048 5.138 4.740 0.744 0.000 0.183 103 N C 1.700 177.311 175.510 0.168 0.000 1.041 103 N CA 0.607 53.683 53.050 0.042 0.000 0.900 103 N CB -0.126 38.462 38.487 0.168 0.000 0.961 103 N HN 0.304 nan 8.380 nan 0.000 0.443 104 L N 1.057 122.294 121.223 0.024 0.000 2.265 104 L HA -0.175 4.611 4.340 0.744 0.000 0.215 104 L C 2.343 179.340 176.870 0.211 0.000 1.117 104 L CA 1.020 55.946 54.840 0.142 0.000 0.782 104 L CB -0.413 41.616 42.059 -0.050 0.000 0.914 104 L HN 0.355 nan 8.230 nan 0.000 0.441 105 E N 0.123 120.349 120.200 0.043 0.000 2.118 105 E HA -0.258 4.539 4.350 0.744 0.000 0.195 105 E C 1.279 177.960 176.600 0.136 0.000 0.992 105 E CA 1.622 58.093 56.400 0.118 0.000 0.804 105 E CB -0.160 29.534 29.700 -0.010 0.000 0.741 105 E HN 0.444 nan 8.360 nan 0.000 0.458 106 D N 0.464 120.901 120.400 0.063 0.000 2.097 106 D HA -0.130 4.956 4.640 0.744 0.000 0.197 106 D C 1.614 177.886 176.300 -0.047 0.000 0.984 106 D CA 1.103 55.069 54.000 -0.056 0.000 0.826 106 D CB -0.520 40.161 40.800 -0.198 0.000 0.973 106 D HN 0.399 nan 8.370 nan 0.000 0.460 107 W N 0.508 121.847 121.300 0.065 0.000 2.358 107 W HA -0.191 4.907 4.660 0.730 0.000 0.303 107 W C 2.349 178.944 176.519 0.127 0.000 1.208 107 W CA 0.418 57.812 57.345 0.082 0.000 1.274 107 W CB -0.852 28.652 29.460 0.074 0.000 1.138 107 W HN 0.033 nan 8.180 nan 0.000 0.515 108 Y N 1.088 121.538 120.300 0.250 0.000 2.293 108 Y HA -0.180 4.815 4.550 0.742 0.000 0.291 108 Y C 2.391 178.366 175.900 0.125 0.000 1.137 108 Y CA 1.878 60.084 58.100 0.177 0.000 1.202 108 Y CB -0.861 37.736 38.460 0.230 0.000 0.990 108 Y HN -0.198 nan 8.280 nan 0.000 0.537 109 T N -0.370 114.193 114.554 0.015 0.000 2.720 109 T HA -0.181 4.616 4.350 0.744 0.000 0.268 109 T C 2.101 176.737 174.700 -0.106 0.000 1.037 109 T CA 1.841 63.881 62.100 -0.100 0.000 1.144 109 T CB -0.691 68.152 68.868 -0.042 0.000 0.864 109 T HN 0.191 nan 8.240 nan 0.000 0.444 110 V N 1.117 121.005 119.914 -0.042 0.000 2.358 110 V HA -0.138 4.429 4.120 0.744 0.000 0.246 110 V C 2.657 178.742 176.094 -0.016 0.000 1.047 110 V CA 1.198 63.482 62.300 -0.027 0.000 1.035 110 V CB -0.809 31.011 31.823 -0.005 0.000 0.658 110 V HN 0.308 nan 8.190 nan 0.000 0.452 111 V N -0.061 119.861 119.914 0.013 0.000 2.287 111 V HA -0.325 4.241 4.120 0.744 0.000 0.248 111 V C 2.489 178.530 176.094 -0.087 0.000 1.053 111 V CA 2.236 64.544 62.300 0.013 0.000 1.027 111 V CB -0.743 31.159 31.823 0.132 0.000 0.646 111 V HN 0.540 nan 8.190 nan 0.000 0.447 112 K N -0.145 120.099 120.400 -0.260 0.000 2.057 112 K HA -0.219 4.547 4.320 0.744 0.000 0.207 112 K C 2.303 178.829 176.600 -0.123 0.000 1.049 112 K CA 1.532 57.669 56.287 -0.251 0.000 0.931 112 K CB -0.229 32.029 32.500 -0.403 0.000 0.714 112 K HN 0.377 nan 8.250 nan 0.000 0.440 113 K N 1.091 121.429 120.400 -0.103 0.000 2.032 113 K HA -0.139 4.627 4.320 0.744 0.000 0.209 113 K C 1.940 178.523 176.600 -0.028 0.000 1.048 113 K CA 1.260 57.511 56.287 -0.059 0.000 0.927 113 K CB 0.049 32.517 32.500 -0.054 0.000 0.712 113 K HN -0.076 nan 8.250 nan 0.000 0.441 114 V N 0.796 120.703 119.914 -0.012 0.000 2.427 114 V HA -0.183 4.384 4.120 0.744 0.000 0.248 114 V C 2.166 178.278 176.094 0.029 0.000 1.051 114 V CA 1.869 64.186 62.300 0.028 0.000 1.048 114 V CB -0.155 31.700 31.823 0.054 0.000 0.666 114 V HN 0.331 nan 8.190 nan 0.000 0.456 115 S N -0.230 115.469 115.700 -0.001 0.000 2.382 115 S HA -0.219 4.698 4.470 0.744 0.000 0.228 115 S C 2.007 176.606 174.600 -0.002 0.000 1.027 115 S CA 1.664 59.862 58.200 -0.004 0.000 0.991 115 S CB -0.267 62.926 63.200 -0.011 0.000 0.823 115 S HN 0.841 nan 8.310 nan 0.000 0.469 116 E N 2.028 122.221 120.200 -0.012 0.000 2.047 116 E HA -0.234 4.563 4.350 0.744 0.000 0.191 116 E C 1.885 178.487 176.600 0.004 0.000 0.987 116 E CA 1.492 57.886 56.400 -0.010 0.000 0.799 116 E CB -0.304 29.383 29.700 -0.023 0.000 0.752 116 E HN 0.784 nan 8.360 nan 0.000 0.449 117 E N 0.315 120.522 120.200 0.012 0.000 2.230 117 E HA -0.010 4.787 4.350 0.744 0.000 0.192 117 E C 1.797 178.427 176.600 0.050 0.000 0.987 117 E CA 0.919 57.332 56.400 0.022 0.000 0.841 117 E CB 0.066 29.774 29.700 0.013 0.000 0.783 117 E HN 0.075 nan 8.360 nan 0.000 0.481 118 S N 0.546 116.290 115.700 0.074 0.000 2.548 118 S HA 0.025 4.941 4.470 0.744 0.000 0.215 118 S C -0.048 174.582 174.600 0.050 0.000 0.976 118 S CA 0.134 58.401 58.200 0.111 0.000 0.908 118 S CB 0.023 63.308 63.200 0.141 0.000 0.781 118 S HN 0.302 nan 8.310 nan 0.000 0.519 119 E N 1.546 121.762 120.200 0.027 0.000 2.440 119 E HA -0.184 4.612 4.350 0.744 0.000 0.246 119 E C 0.188 176.788 176.600 -0.001 0.000 1.165 119 E CA 0.754 57.161 56.400 0.011 0.000 0.726 119 E CB -1.916 27.793 29.700 0.014 0.000 1.271 119 E HN 0.707 nan 8.360 nan 0.000 0.397 120 T N -2.791 111.757 114.554 -0.009 0.000 2.919 120 T HA 0.535 5.332 4.350 0.744 0.000 0.282 120 T C 0.052 174.742 174.700 -0.018 0.000 1.020 120 T CA -0.760 61.323 62.100 -0.027 0.000 0.994 120 T CB 2.165 70.995 68.868 -0.065 0.000 1.180 120 T HN 0.138 nan 8.240 nan 0.000 0.566 121 Q N 1.102 120.890 119.800 -0.020 0.000 3.825 121 Q HA 0.301 5.087 4.340 0.744 0.000 0.218 121 Q C -2.797 173.200 176.000 -0.005 0.000 0.882 121 Q CA -1.417 54.384 55.803 -0.003 0.000 0.766 121 Q CB 1.027 29.766 28.738 0.003 0.000 1.497 121 Q HN 0.608 nan 8.270 nan 0.000 0.428 122 P HA 0.035 nan 4.420 nan 0.000 0.268 122 P C -0.282 177.020 177.300 0.004 0.000 1.205 122 P CA 0.009 63.097 63.100 -0.019 0.000 0.771 122 P CB 0.920 32.599 31.700 -0.034 0.000 0.858 123 L N 2.240 123.457 121.223 -0.011 0.000 2.453 123 L HA 0.204 4.991 4.340 0.744 0.000 0.272 123 L C 0.332 177.189 176.870 -0.022 0.000 1.182 123 L CA -0.435 54.403 54.840 -0.003 0.000 0.858 123 L CB 0.468 42.517 42.059 -0.017 0.000 1.120 123 L HN 0.142 nan 8.230 nan 0.000 0.474 124 V N 2.508 122.422 119.914 -0.001 0.000 2.495 124 V HA 0.667 5.234 4.120 0.744 0.000 0.298 124 V C 0.143 176.124 176.094 -0.187 0.000 1.031 124 V CA -0.581 61.653 62.300 -0.111 0.000 0.871 124 V CB 1.604 33.372 31.823 -0.091 0.000 0.988 124 V HN 0.875 nan 8.190 nan 0.000 0.432 125 A N 4.664 127.307 122.820 -0.296 0.000 2.331 125 A HA 0.845 5.612 4.320 0.744 0.000 0.320 125 A C -1.075 176.284 177.584 -0.375 0.000 1.138 125 A CA -0.573 51.334 52.037 -0.218 0.000 0.790 125 A CB 1.304 20.198 19.000 -0.177 0.000 1.206 125 A HN 0.814 nan 8.150 nan 0.000 0.470 126 L N 3.476 124.514 121.223 -0.309 0.000 2.265 126 L HA 0.623 5.410 4.340 0.744 0.000 0.288 126 L C -0.871 175.960 176.870 -0.064 0.000 1.058 126 L CA 0.049 54.716 54.840 -0.289 0.000 0.809 126 L CB 1.389 43.245 42.059 -0.338 0.000 1.179 126 L HN 0.379 nan 8.230 nan 0.000 0.429 127 V N 5.117 125.004 119.914 -0.044 0.000 2.349 127 V HA 0.514 5.080 4.120 0.744 0.000 0.284 127 V C 0.625 176.609 176.094 -0.184 0.000 1.014 127 V CA -0.522 61.717 62.300 -0.101 0.000 0.826 127 V CB 1.234 32.926 31.823 -0.219 0.000 1.009 127 V HN 0.896 nan 8.190 nan 0.000 0.431 128 G N 3.146 111.768 108.800 -0.295 0.000 2.391 128 G HA2 0.325 4.732 3.960 0.744 0.000 0.305 128 G HA3 0.325 4.732 3.960 0.744 0.000 0.305 128 G C -0.215 174.510 174.900 -0.293 0.000 1.072 128 G CA -0.195 44.524 45.100 -0.635 0.000 1.016 128 G HN 0.604 nan 8.290 nan 0.000 0.418 129 N N 1.275 119.774 118.700 -0.335 0.000 2.476 129 N HA 0.298 5.485 4.740 0.744 0.000 0.275 129 N C 0.535 175.986 175.510 -0.099 0.000 1.190 129 N CA -0.518 52.441 53.050 -0.150 0.000 0.977 129 N CB 0.504 38.919 38.487 -0.119 0.000 1.200 129 N HN 0.513 nan 8.380 nan 0.000 0.515 130 K N 0.584 120.954 120.400 -0.050 0.000 3.200 130 K HA -0.129 4.637 4.320 0.744 0.000 0.272 130 K C 0.772 177.352 176.600 -0.033 0.000 1.150 130 K CA 0.777 57.043 56.287 -0.036 0.000 0.801 130 K CB -2.252 30.236 32.500 -0.020 0.000 1.269 130 K HN 0.677 nan 8.250 nan 0.000 0.500 131 I N -1.521 119.033 120.570 -0.028 0.000 3.001 131 I HA -0.149 4.468 4.170 0.744 0.000 0.268 131 I C 1.823 177.908 176.117 -0.052 0.000 1.267 131 I CA 1.301 62.582 61.300 -0.032 0.000 1.472 131 I CB -0.285 37.704 38.000 -0.018 0.000 1.089 131 I HN 0.172 nan 8.210 nan 0.000 0.468 132 D N 2.382 122.742 120.400 -0.066 0.000 2.309 132 D HA -0.195 4.891 4.640 0.744 0.000 0.212 132 D C 1.594 177.842 176.300 -0.088 0.000 0.968 132 D CA 1.013 54.960 54.000 -0.089 0.000 0.882 132 D CB -0.280 40.454 40.800 -0.110 0.000 0.918 132 D HN 0.513 nan 8.370 nan 0.000 0.503 133 L N 0.624 121.815 121.223 -0.054 0.000 2.848 133 L HA 0.143 4.929 4.340 0.744 0.000 0.240 133 L C 2.013 178.886 176.870 0.005 0.000 1.232 133 L CA -0.291 54.531 54.840 -0.030 0.000 1.031 133 L CB 0.165 42.220 42.059 -0.007 0.000 1.338 133 L HN -0.124 nan 8.230 nan 0.000 0.509 134 E N 0.792 120.996 120.200 0.005 0.000 2.160 134 E HA -0.239 4.558 4.350 0.744 0.000 0.195 134 E C 1.540 178.223 176.600 0.139 0.000 0.991 134 E CA 1.433 57.861 56.400 0.047 0.000 0.810 134 E CB 0.043 29.761 29.700 0.030 0.000 0.742 134 E HN 0.655 nan 8.360 nan 0.000 0.466 135 H N -0.487 118.561 119.070 -0.038 0.000 2.521 135 H HA -0.045 4.958 4.556 0.744 0.000 0.286 135 H C 1.774 177.090 175.328 -0.019 0.000 1.034 135 H CA 1.092 57.122 56.048 -0.030 0.000 1.278 135 H CB 0.057 29.804 29.762 -0.025 0.000 1.386 135 H HN 0.254 nan 8.280 nan 0.000 0.567 136 M N 0.228 119.892 119.600 0.106 0.000 2.576 136 M HA 0.213 5.140 4.480 0.744 0.000 0.322 136 M C 0.331 176.661 176.300 0.049 0.000 1.184 136 M CA -0.280 55.057 55.300 0.062 0.000 0.967 136 M CB 0.606 33.237 32.600 0.053 0.000 1.372 136 M HN -0.124 nan 8.290 nan 0.000 0.509 137 R N 0.821 121.347 120.500 0.043 0.000 2.583 137 R HA 0.062 4.849 4.340 0.744 0.000 0.274 137 R C -0.263 176.061 176.300 0.041 0.000 0.998 137 R CA 1.030 57.153 56.100 0.039 0.000 1.081 137 R CB 0.701 31.007 30.300 0.010 0.000 0.940 137 R HN 0.302 nan 8.270 nan 0.000 0.413 138 T N 4.097 118.692 114.554 0.067 0.000 3.056 138 T HA 0.181 4.977 4.350 0.744 0.000 0.243 138 T C 0.148 174.881 174.700 0.055 0.000 0.995 138 T CA -0.037 62.104 62.100 0.068 0.000 1.091 138 T CB 0.262 69.199 68.868 0.115 0.000 0.990 138 T HN 0.405 nan 8.240 nan 0.000 0.464 139 I N 2.938 123.546 120.570 0.062 0.000 2.379 139 I HA 0.164 4.780 4.170 0.744 0.000 0.290 139 I C 0.290 176.393 176.117 -0.024 0.000 1.063 139 I CA -0.231 61.038 61.300 -0.051 0.000 1.351 139 I CB 0.472 38.350 38.000 -0.204 0.000 1.410 139 I HN -0.101 nan 8.210 nan 0.000 0.505 140 K N 8.184 128.559 120.400 -0.043 0.000 2.382 140 K HA 0.107 4.873 4.320 0.744 0.000 0.275 140 K C -1.508 175.112 176.600 0.033 0.000 1.009 140 K CA -1.137 55.142 56.287 -0.013 0.000 0.970 140 K CB 0.287 32.781 32.500 -0.010 0.000 0.934 140 K HN 0.275 nan 8.250 nan 0.000 0.479 141 P HA -0.175 nan 4.420 nan 0.000 0.218 141 P C 0.370 177.769 177.300 0.164 0.000 1.148 141 P CA 1.284 64.431 63.100 0.079 0.000 0.822 141 P CB 0.273 31.926 31.700 -0.078 0.000 0.784 142 E N -0.326 119.930 120.200 0.093 0.000 2.110 142 E HA -0.207 4.590 4.350 0.744 0.000 0.193 142 E C 1.956 178.638 176.600 0.137 0.000 0.988 142 E CA 1.238 57.698 56.400 0.101 0.000 0.804 142 E CB -0.470 29.264 29.700 0.056 0.000 0.745 142 E HN 0.118 nan 8.360 nan 0.000 0.458 143 K N -0.215 120.256 120.400 0.119 0.000 2.062 143 K HA -0.135 4.632 4.320 0.744 0.000 0.205 143 K C 1.975 178.726 176.600 0.253 0.000 1.051 143 K CA 1.582 57.946 56.287 0.129 0.000 0.941 143 K CB -0.371 32.136 32.500 0.011 0.000 0.719 143 K HN 0.308 nan 8.250 nan 0.000 0.440 144 H N -0.135 119.022 119.070 0.146 0.000 2.319 144 H HA -0.074 4.927 4.556 0.743 0.000 0.299 144 H C 1.689 177.197 175.328 0.299 0.000 1.092 144 H CA 2.416 58.647 56.048 0.306 0.000 1.302 144 H CB -0.067 29.933 29.762 0.396 0.000 1.373 144 H HN 0.154 nan 8.280 nan 0.000 0.497 145 L N -0.064 121.425 121.223 0.443 0.000 2.093 145 L HA -0.130 4.657 4.340 0.744 0.000 0.208 145 L C 2.876 179.850 176.870 0.174 0.000 1.085 145 L CA 1.397 56.411 54.840 0.290 0.000 0.755 145 L CB -0.432 41.769 42.059 0.236 0.000 0.904 145 L HN 0.303 nan 8.230 nan 0.000 0.435 146 R N -0.126 120.484 120.500 0.184 0.000 2.073 146 R HA -0.233 4.553 4.340 0.744 0.000 0.234 146 R C 2.412 178.816 176.300 0.172 0.000 1.134 146 R CA 1.716 57.903 56.100 0.145 0.000 0.952 146 R CB -0.365 30.022 30.300 0.144 0.000 0.850 146 R HN 0.182 nan 8.270 nan 0.000 0.433 147 F N 1.048 121.026 119.950 0.047 0.000 2.134 147 F HA -0.211 4.762 4.527 0.743 0.000 0.299 147 F C 2.125 177.833 175.800 -0.153 0.000 1.097 147 F CA 0.925 58.918 58.000 -0.012 0.000 1.264 147 F CB -0.762 38.297 39.000 0.099 0.000 1.001 147 F HN 0.117 nan 8.300 nan 0.000 0.479 148 C N 0.154 119.403 119.300 -0.084 0.000 2.432 148 C HA -0.200 4.706 4.460 0.744 0.000 0.277 148 C C 2.744 177.558 174.990 -0.295 0.000 1.249 148 C CA 1.213 60.098 59.018 -0.222 0.000 1.725 148 C CB -1.274 26.438 27.740 -0.046 0.000 2.028 148 C HN 0.520 nan 8.230 nan 0.000 0.477 149 Q N 0.407 120.125 119.800 -0.137 0.000 2.124 149 Q HA -0.197 4.589 4.340 0.744 0.000 0.202 149 Q C 2.012 177.913 176.000 -0.166 0.000 0.977 149 Q CA 1.445 57.179 55.803 -0.114 0.000 0.850 149 Q CB -0.206 28.511 28.738 -0.035 0.000 0.901 149 Q HN 0.707 nan 8.270 nan 0.000 0.429 150 E N 0.197 120.293 120.200 -0.172 0.000 2.204 150 E HA -0.102 4.695 4.350 0.744 0.000 0.195 150 E C 1.017 177.446 176.600 -0.285 0.000 0.990 150 E CA 0.721 57.028 56.400 -0.155 0.000 0.821 150 E CB 0.174 29.846 29.700 -0.046 0.000 0.750 150 E HN 0.326 nan 8.360 nan 0.000 0.477 151 N N -1.144 117.196 118.700 -0.599 0.000 2.159 151 N HA 0.068 5.255 4.740 0.744 0.000 0.217 151 N C 0.468 175.555 175.510 -0.705 0.000 1.223 151 N CA 0.699 53.264 53.050 -0.807 0.000 0.896 151 N CB 1.864 39.359 38.487 -1.653 0.000 1.064 151 N HN 0.166 nan 8.380 nan 0.000 0.518 152 G N 1.448 109.948 108.800 -0.500 0.000 2.176 152 G HA2 -0.267 4.139 3.960 0.744 0.000 0.252 152 G HA3 -0.267 4.139 3.960 0.744 0.000 0.252 152 G C -0.267 174.545 174.900 -0.147 0.000 1.024 152 G CA -0.126 44.821 45.100 -0.253 0.000 0.755 152 G HN 0.156 nan 8.290 nan 0.000 0.507 153 F N 1.626 121.435 119.950 -0.235 0.000 2.410 153 F HA 0.573 5.549 4.527 0.747 0.000 0.334 153 F C 1.413 177.105 175.800 -0.180 0.000 1.134 153 F CA -1.109 56.739 58.000 -0.253 0.000 1.227 153 F CB 0.951 39.715 39.000 -0.394 0.000 1.194 153 F HN 0.312 nan 8.300 nan 0.000 0.571 154 S N 0.188 115.928 115.700 0.068 0.000 2.592 154 S HA 0.454 5.371 4.470 0.744 0.000 0.271 154 S C -0.137 174.391 174.600 -0.119 0.000 1.326 154 S CA -0.764 57.415 58.200 -0.034 0.000 1.024 154 S CB 1.416 64.630 63.200 0.024 0.000 0.921 154 S HN 0.603 nan 8.310 nan 0.000 0.527 155 S N 1.321 116.828 115.700 -0.322 0.000 2.473 155 S HA 0.500 5.417 4.470 0.744 0.000 0.307 155 S C -1.277 172.927 174.600 -0.660 0.000 1.094 155 S CA -0.712 57.337 58.200 -0.251 0.000 1.070 155 S CB 0.167 63.365 63.200 -0.004 0.000 1.019 155 S HN 0.810 nan 8.310 nan 0.000 0.480 156 H N 2.947 121.915 119.070 -0.170 0.000 2.894 156 H HA 0.437 5.439 4.556 0.744 0.000 0.367 156 H C -1.645 173.390 175.328 -0.487 0.000 1.144 156 H CA -0.482 55.423 56.048 -0.237 0.000 1.180 156 H CB 1.320 30.952 29.762 -0.217 0.000 1.758 156 H HN 0.503 nan 8.280 nan 0.000 0.541 157 F N 1.746 121.709 119.950 0.022 0.000 2.518 157 F HA 0.406 5.379 4.527 0.742 0.000 0.323 157 F C 0.182 175.954 175.800 -0.047 0.000 1.129 157 F CA -0.764 57.197 58.000 -0.064 0.000 0.920 157 F CB 1.937 40.862 39.000 -0.125 0.000 1.160 157 F HN 0.321 nan 8.300 nan 0.000 0.440 158 V N -0.478 119.493 119.914 0.095 0.000 3.181 158 V HA 0.872 5.439 4.120 0.744 0.000 0.308 158 V C -1.069 175.027 176.094 0.004 0.000 1.214 158 V CA -0.901 61.418 62.300 0.031 0.000 1.053 158 V CB 1.827 33.636 31.823 -0.023 0.000 1.069 158 V HN 0.651 nan 8.190 nan 0.000 0.441 159 S N 0.541 116.234 115.700 -0.011 0.000 2.756 159 S HA 0.715 5.631 4.470 0.744 0.000 0.303 159 S C 0.841 175.407 174.600 -0.056 0.000 1.135 159 S CA 0.137 58.307 58.200 -0.049 0.000 1.066 159 S CB 1.266 64.418 63.200 -0.080 0.000 1.008 159 S HN 1.861 nan 8.310 nan 0.000 0.482 160 A N 5.047 127.849 122.820 -0.031 0.000 1.972 160 A HA -0.049 4.717 4.320 0.744 0.000 0.219 160 A C 2.005 179.472 177.584 -0.194 0.000 1.169 160 A CA 1.687 53.737 52.037 0.021 0.000 0.635 160 A CB -0.430 18.674 19.000 0.174 0.000 0.810 160 A HN 0.827 nan 8.150 nan 0.000 0.446 161 K N -0.444 119.635 120.400 -0.534 0.000 2.025 161 K HA -0.133 4.633 4.320 0.744 0.000 0.207 161 K C 2.018 178.263 176.600 -0.592 0.000 1.049 161 K CA 1.927 57.486 56.287 -1.214 0.000 0.933 161 K CB -0.228 31.673 32.500 -0.998 0.000 0.714 161 K HN 0.592 nan 8.250 nan 0.000 0.438 162 T N -3.864 110.504 114.554 -0.309 0.000 3.057 162 T HA 0.209 5.005 4.350 0.744 0.000 0.254 162 T C 1.367 176.011 174.700 -0.094 0.000 1.094 162 T CA 0.630 62.626 62.100 -0.173 0.000 1.088 162 T CB 0.439 69.233 68.868 -0.122 0.000 0.934 162 T HN 0.432 nan 8.240 nan 0.000 0.497 163 G N 1.488 110.245 108.800 -0.072 0.000 2.199 163 G HA2 -0.250 4.156 3.960 0.744 0.000 0.254 163 G HA3 -0.250 4.156 3.960 0.744 0.000 0.254 163 G C -0.109 174.812 174.900 0.034 0.000 0.982 163 G CA 0.067 45.172 45.100 0.009 0.000 0.632 163 G HN 0.716 nan 8.290 nan 0.000 0.529 164 D N 0.977 121.378 120.400 0.003 0.000 2.554 164 D HA 0.327 5.413 4.640 0.744 0.000 0.251 164 D C 1.328 177.657 176.300 0.049 0.000 1.213 164 D CA 1.474 55.486 54.000 0.019 0.000 0.900 164 D CB -0.255 40.541 40.800 -0.006 0.000 1.135 164 D HN 0.670 nan 8.370 nan 0.000 0.522 165 S N 1.287 117.033 115.700 0.077 0.000 3.261 165 S HA -0.209 4.707 4.470 0.744 0.000 0.287 165 S C 1.561 176.216 174.600 0.093 0.000 1.281 165 S CA 0.657 58.913 58.200 0.094 0.000 1.053 165 S CB -1.344 61.905 63.200 0.082 0.000 1.251 165 S HN 0.432 nan 8.310 nan 0.000 0.659 166 V N 0.490 120.479 119.914 0.126 0.000 2.270 166 V HA -0.130 4.436 4.120 0.744 0.000 0.245 166 V C 1.702 177.938 176.094 0.237 0.000 1.043 166 V CA 2.429 64.821 62.300 0.153 0.000 1.014 166 V CB -0.635 31.314 31.823 0.210 0.000 0.645 166 V HN 0.647 nan 8.190 nan 0.000 0.447 167 F N 0.351 120.423 119.950 0.204 0.000 2.126 167 F HA -0.193 4.780 4.527 0.743 0.000 0.299 167 F C 2.092 177.970 175.800 0.131 0.000 1.096 167 F CA 1.682 59.840 58.000 0.264 0.000 1.255 167 F CB -0.215 38.928 39.000 0.238 0.000 0.997 167 F HN 0.010 nan 8.300 nan 0.000 0.479 168 L N -0.663 120.693 121.223 0.222 0.000 2.083 168 L HA -0.287 4.499 4.340 0.744 0.000 0.209 168 L C 2.854 179.681 176.870 -0.072 0.000 1.083 168 L CA 1.311 56.209 54.840 0.097 0.000 0.752 168 L CB -0.996 41.151 42.059 0.147 0.000 0.899 168 L HN 0.474 nan 8.230 nan 0.000 0.433 169 C N 0.050 119.263 119.300 -0.146 0.000 2.436 169 C HA -0.217 4.690 4.460 0.744 0.000 0.277 169 C C 2.711 177.334 174.990 -0.612 0.000 1.241 169 C CA 0.650 59.417 59.018 -0.419 0.000 1.721 169 C CB -0.904 26.494 27.740 -0.570 0.000 2.043 169 C HN 0.447 nan 8.230 nan 0.000 0.472 170 F N 0.992 120.557 119.950 -0.641 0.000 2.171 170 F HA -0.103 4.868 4.527 0.740 0.000 0.300 170 F C 2.671 178.116 175.800 -0.591 0.000 1.090 170 F CA 2.078 59.597 58.000 -0.800 0.000 1.293 170 F CB -0.820 37.216 39.000 -1.607 0.000 1.013 170 F HN 0.398 nan 8.300 nan 0.000 0.486 171 Q N 0.559 120.101 119.800 -0.430 0.000 2.050 171 Q HA -0.281 4.506 4.340 0.744 0.000 0.202 171 Q C 2.234 178.143 176.000 -0.152 0.000 0.980 171 Q CA 1.752 57.368 55.803 -0.313 0.000 0.840 171 Q CB -0.072 28.454 28.738 -0.353 0.000 0.898 171 Q HN 0.130 nan 8.270 nan 0.000 0.424 172 K N -0.132 120.191 120.400 -0.128 0.000 2.057 172 K HA -0.089 4.677 4.320 0.744 0.000 0.207 172 K C 1.850 178.413 176.600 -0.063 0.000 1.049 172 K CA 1.361 57.624 56.287 -0.040 0.000 0.931 172 K CB -0.499 32.044 32.500 0.070 0.000 0.714 172 K HN 0.134 nan 8.250 nan 0.000 0.440 173 V N 0.907 120.724 119.914 -0.161 0.000 2.295 173 V HA -0.252 4.315 4.120 0.744 0.000 0.246 173 V C 2.338 178.376 176.094 -0.094 0.000 1.049 173 V CA 2.017 64.223 62.300 -0.157 0.000 1.024 173 V CB -0.920 30.730 31.823 -0.288 0.000 0.648 173 V HN 0.479 nan 8.190 nan 0.000 0.447 174 A N -0.034 122.732 122.820 -0.090 0.000 1.877 174 A HA -0.141 4.625 4.320 0.744 0.000 0.216 174 A C 2.422 179.988 177.584 -0.030 0.000 1.186 174 A CA 2.199 54.210 52.037 -0.044 0.000 0.620 174 A CB -0.837 18.145 19.000 -0.030 0.000 0.822 174 A HN 0.583 nan 8.150 nan 0.000 0.443 175 A N -0.575 122.226 122.820 -0.031 0.000 1.933 175 A HA -0.133 4.633 4.320 0.744 0.000 0.218 175 A C 1.952 179.528 177.584 -0.013 0.000 1.175 175 A CA 1.625 53.654 52.037 -0.015 0.000 0.628 175 A CB -0.389 18.607 19.000 -0.006 0.000 0.814 175 A HN 0.490 nan 8.150 nan 0.000 0.444 176 E N -0.037 120.153 120.200 -0.016 0.000 2.072 176 E HA -0.128 4.668 4.350 0.744 0.000 0.191 176 E C 1.989 178.581 176.600 -0.014 0.000 0.985 176 E CA 0.995 57.389 56.400 -0.011 0.000 0.801 176 E CB -0.382 29.313 29.700 -0.008 0.000 0.750 176 E HN 0.731 nan 8.360 nan 0.000 0.452 177 I N 0.954 121.511 120.570 -0.020 0.000 2.163 177 I HA -0.283 4.334 4.170 0.744 0.000 0.243 177 I C 2.388 178.497 176.117 -0.013 0.000 1.085 177 I CA 1.085 62.374 61.300 -0.018 0.000 1.347 177 I CB -0.213 37.774 38.000 -0.022 0.000 1.044 177 I HN 0.043 nan 8.210 nan 0.000 0.408 178 L N 0.051 121.267 121.223 -0.012 0.000 2.313 178 L HA 0.087 4.873 4.340 0.744 0.000 0.214 178 L C 1.500 178.364 176.870 -0.009 0.000 1.119 178 L CA 0.746 55.580 54.840 -0.010 0.000 0.809 178 L CB -0.540 41.512 42.059 -0.012 0.000 0.933 178 L HN 0.532 nan 8.230 nan 0.000 0.449 179 G N 1.068 109.863 108.800 -0.008 0.000 2.165 179 G HA2 -0.249 4.158 3.960 0.744 0.000 0.226 179 G HA3 -0.249 4.158 3.960 0.744 0.000 0.226 179 G C -0.075 174.823 174.900 -0.004 0.000 1.035 179 G CA -0.293 44.804 45.100 -0.005 0.000 0.744 179 G HN 0.239 nan 8.290 nan 0.000 0.501 180 I N 0.348 120.916 120.570 -0.003 0.000 2.392 180 I HA 0.339 4.955 4.170 0.744 0.000 0.295 180 I C 0.786 176.905 176.117 0.004 0.000 0.985 180 I CA -0.744 60.556 61.300 0.000 0.000 1.221 180 I CB 1.310 39.310 38.000 0.000 0.000 1.366 180 I HN -0.060 nan 8.210 nan 0.000 0.467 181 K N 5.594 125.998 120.400 0.007 0.000 2.322 181 K HA 0.259 5.025 4.320 0.744 0.000 0.283 181 K C 0.530 177.140 176.600 0.016 0.000 1.042 181 K CA -0.180 56.112 56.287 0.010 0.000 0.958 181 K CB 1.095 33.600 32.500 0.009 0.000 0.984 181 K HN 0.586 nan 8.250 nan 0.000 0.473 182 L N 2.425 123.659 121.223 0.019 0.000 2.416 182 L HA 0.013 4.800 4.340 0.744 0.000 0.216 182 L C 0.073 176.961 176.870 0.030 0.000 1.098 182 L CA 0.152 55.010 54.840 0.029 0.000 0.840 182 L CB -0.443 41.637 42.059 0.035 0.000 0.981 182 L HN 0.865 nan 8.230 nan 0.000 0.462 183 N N 0.000 118.714 118.700 0.023 0.000 1.763 183 N HA 0.000 5.187 4.740 0.744 0.000 0.220 183 N CA 0.000 53.062 53.050 0.021 0.000 0.885 183 N CB 0.000 38.499 38.487 0.019 0.000 1.341 183 N HN 0.000 nan 8.380 nan 0.000 0.667