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 2uua_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.299 177.300 -0.001 0.000 1.155 5 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 5 P CB 0.000 31.699 31.700 -0.001 0.000 0.726 6 T N -1.149 113.404 114.554 -0.001 0.000 2.856 6 T HA 0.182 4.532 4.350 0.000 0.000 0.306 6 T C 1.559 176.258 174.700 -0.001 0.000 1.062 6 T CA -0.635 61.464 62.100 -0.001 0.000 1.083 6 T CB 0.356 69.224 68.868 -0.001 0.000 0.984 6 T HN 0.259 nan 8.240 nan 0.000 0.542 7 I N 1.738 122.307 120.570 -0.001 0.000 2.163 7 I HA -0.151 4.019 4.170 0.000 0.000 0.243 7 I C 2.585 178.702 176.117 -0.001 0.000 1.085 7 I CA 1.606 62.905 61.300 -0.001 0.000 1.347 7 I CB -1.876 36.124 38.000 -0.001 0.000 1.044 7 I HN 0.790 nan 8.210 nan 0.000 0.408 8 N N 1.033 119.733 118.700 -0.001 0.000 2.060 8 N HA -0.252 4.488 4.740 0.000 0.000 0.195 8 N C 1.875 177.384 175.510 -0.001 0.000 1.028 8 N CA 1.773 54.822 53.050 -0.001 0.000 0.861 8 N CB -0.111 38.376 38.487 -0.001 0.000 1.029 8 N HN 0.396 nan 8.380 nan 0.000 0.428 9 Q N -0.347 119.453 119.800 -0.001 0.000 2.061 9 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 9 Q C 2.235 178.234 176.000 -0.001 0.000 0.984 9 Q CA 1.363 57.165 55.803 -0.001 0.000 0.846 9 Q CB -0.239 28.499 28.738 -0.001 0.000 0.902 9 Q HN 0.417 nan 8.270 nan 0.000 0.421 10 L N -0.036 121.187 121.223 -0.001 0.000 2.127 10 L HA -0.208 4.132 4.340 0.000 0.000 0.211 10 L C 2.294 179.163 176.870 -0.001 0.000 1.089 10 L CA 0.724 55.563 54.840 -0.001 0.000 0.757 10 L CB -0.338 41.721 42.059 -0.001 0.000 0.899 10 L HN 0.108 nan 8.230 nan 0.000 0.434 11 V N -0.475 119.439 119.914 -0.001 0.000 2.307 11 V HA -0.247 3.873 4.120 0.000 0.000 0.245 11 V C 2.571 178.664 176.094 -0.001 0.000 1.045 11 V CA 1.687 63.986 62.300 -0.001 0.000 1.024 11 V CB -0.595 31.227 31.823 -0.001 0.000 0.651 11 V HN 0.412 nan 8.190 nan 0.000 0.449 12 R N 0.290 120.789 120.500 -0.000 0.000 2.066 12 R HA -0.083 4.257 4.340 0.000 0.000 0.232 12 R C 2.252 178.552 176.300 -0.000 0.000 1.131 12 R CA 1.337 57.437 56.100 -0.000 0.000 0.955 12 R CB -0.225 30.074 30.300 -0.000 0.000 0.851 12 R HN 0.487 nan 8.270 nan 0.000 0.432 13 K N -0.649 119.750 120.400 -0.000 0.000 2.350 13 K HA 0.162 4.482 4.320 0.000 0.000 0.196 13 K C 0.710 177.310 176.600 -0.001 0.000 1.084 13 K CA 0.528 56.815 56.287 -0.000 0.000 0.967 13 K CB 0.824 33.324 32.500 -0.000 0.000 0.950 13 K HN 0.270 nan 8.250 nan 0.000 0.512 14 G N 2.694 111.494 108.800 -0.001 0.000 2.856 14 G HA2 -0.231 3.729 3.960 0.000 0.000 0.674 14 G HA3 -0.231 3.729 3.960 0.000 0.000 0.674 14 G C -0.659 174.241 174.900 -0.001 0.000 1.519 14 G CA -0.676 44.424 45.100 -0.001 0.000 0.940 14 G HN 0.055 nan 8.290 nan 0.000 0.564 15 R N 0.408 120.908 120.500 -0.001 0.000 2.726 15 R HA 0.392 4.732 4.340 0.000 0.000 0.272 15 R C 0.616 176.915 176.300 -0.001 0.000 1.097 15 R CA -0.191 55.908 56.100 -0.002 0.000 1.198 15 R CB 0.434 30.733 30.300 -0.002 0.000 1.114 15 R HN 0.763 nan 8.270 nan 0.000 0.550 16 E N 1.730 121.929 120.200 -0.002 0.000 2.182 16 E HA 0.139 4.489 4.350 0.000 0.000 0.258 16 E C -0.943 175.656 176.600 -0.002 0.000 0.879 16 E CA -0.468 55.931 56.400 -0.001 0.000 0.754 16 E CB 0.874 30.573 29.700 -0.001 0.000 1.162 16 E HN 0.240 nan 8.360 nan 0.000 0.419 17 K N 2.305 122.704 120.400 -0.002 0.000 2.416 17 K HA 0.174 4.494 4.320 0.000 0.000 0.283 17 K C -0.414 176.185 176.600 -0.002 0.000 1.037 17 K CA -0.142 56.144 56.287 -0.002 0.000 0.995 17 K CB 1.131 33.630 32.500 -0.002 0.000 0.938 17 K HN 0.222 nan 8.250 nan 0.000 0.475 18 V N 4.549 124.461 119.914 -0.003 0.000 2.435 18 V HA 0.300 4.420 4.120 0.000 0.000 0.290 18 V C 0.221 176.312 176.094 -0.004 0.000 1.030 18 V CA -0.934 61.364 62.300 -0.003 0.000 0.881 18 V CB 1.435 33.256 31.823 -0.003 0.000 0.983 18 V HN 0.708 nan 8.190 nan 0.000 0.445 19 R N 3.249 123.748 120.500 -0.003 0.000 2.457 19 R HA 0.527 4.867 4.340 0.000 0.000 0.284 19 R C -0.636 175.662 176.300 -0.004 0.000 1.024 19 R CA -0.978 55.120 56.100 -0.003 0.000 1.025 19 R CB 1.174 31.473 30.300 -0.002 0.000 1.063 19 R HN 0.469 nan 8.270 nan 0.000 0.493 20 K N 2.072 122.468 120.400 -0.007 0.000 2.118 20 K HA 0.246 4.566 4.320 0.000 0.000 0.264 20 K C -0.185 176.411 176.600 -0.007 0.000 1.000 20 K CA -0.742 55.540 56.287 -0.008 0.000 0.929 20 K CB 1.062 33.554 32.500 -0.013 0.000 1.021 20 K HN 0.260 nan 8.250 nan 0.000 0.463 21 K N 0.460 120.856 120.400 -0.006 0.000 2.172 21 K HA 0.136 4.456 4.320 0.000 0.000 0.276 21 K C -0.080 176.514 176.600 -0.009 0.000 1.013 21 K CA -0.070 56.215 56.287 -0.003 0.000 0.913 21 K CB 1.235 33.735 32.500 0.001 0.000 1.055 21 K HN 0.518 nan 8.250 nan 0.000 0.461 22 S N 2.161 117.858 115.700 -0.006 0.000 2.549 22 S HA 0.044 4.514 4.470 0.000 0.000 0.283 22 S C 0.295 174.883 174.600 -0.020 0.000 1.320 22 S CA 0.004 58.196 58.200 -0.014 0.000 1.058 22 S CB 0.345 63.540 63.200 -0.008 0.000 0.882 22 S HN 0.558 nan 8.310 nan 0.000 0.498 23 K N 2.891 123.266 120.400 -0.042 0.000 2.417 23 K HA 0.214 4.534 4.320 0.000 0.000 0.196 23 K C -0.596 175.942 176.600 -0.103 0.000 1.023 23 K CA 0.089 56.334 56.287 -0.070 0.000 1.122 23 K CB 0.560 33.007 32.500 -0.088 0.000 0.850 23 K HN 0.403 nan 8.250 nan 0.000 0.521 24 V N 2.180 122.069 119.914 -0.042 0.000 2.554 24 V HA 0.149 4.269 4.120 0.000 0.000 0.258 24 V C -2.668 173.489 176.094 0.104 0.000 0.919 24 V CA -1.129 61.193 62.300 0.036 0.000 0.910 24 V CB 1.200 33.044 31.823 0.034 0.000 1.100 24 V HN -0.044 nan 8.190 nan 0.000 0.491 25 P HA 0.177 nan 4.420 nan 0.000 0.232 25 P C 0.763 177.849 177.300 -0.356 0.000 1.738 25 P CA 0.300 63.342 63.100 -0.096 0.000 0.948 25 P CB 0.155 31.825 31.700 -0.051 0.000 1.943 26 A N 1.363 124.079 122.820 -0.172 0.000 2.648 26 A HA 0.214 4.534 4.320 0.000 0.000 0.269 26 A C 0.609 178.053 177.584 -0.234 0.000 1.392 26 A CA -0.277 51.592 52.037 -0.281 0.000 1.019 26 A CB -1.223 17.717 19.000 -0.099 0.000 1.009 26 A HN 0.338 nan 8.150 nan 0.000 0.565 27 L N -1.216 119.827 121.223 -0.300 0.000 0.858 27 L HA -0.339 4.001 4.340 0.000 0.000 0.360 27 L C 1.289 178.117 176.870 -0.070 0.000 1.107 27 L CA 1.781 56.529 54.840 -0.153 0.000 1.217 27 L CB -0.238 41.769 42.059 -0.087 0.000 0.131 27 L HN 0.783 nan 8.230 nan 0.000 0.169 28 K N 0.768 121.152 120.400 -0.026 0.000 2.801 28 K HA -0.249 4.071 4.320 0.000 0.000 0.235 28 K C 0.904 177.488 176.600 -0.027 0.000 0.899 28 K CA 1.165 57.444 56.287 -0.013 0.000 0.670 28 K CB -1.833 30.665 32.500 -0.002 0.000 1.251 28 K HN 1.749 nan 8.250 nan 0.000 0.485 29 G N -0.463 108.313 108.800 -0.039 0.000 2.447 29 G HA2 -0.249 3.711 3.960 0.000 0.000 0.293 29 G HA3 -0.249 3.711 3.960 0.000 0.000 0.293 29 G C 0.271 175.137 174.900 -0.056 0.000 0.894 29 G CA 0.736 45.809 45.100 -0.046 0.000 1.066 29 G HN 0.804 nan 8.290 nan 0.000 0.503 30 A N 0.530 123.317 122.820 -0.055 0.000 2.296 30 A HA 0.745 5.065 4.320 0.000 0.000 0.264 30 A C 0.271 177.778 177.584 -0.128 0.000 1.097 30 A CA -0.464 51.539 52.037 -0.056 0.000 0.811 30 A CB 0.665 19.656 19.000 -0.015 0.000 1.072 30 A HN 0.247 nan 8.150 nan 0.000 0.495 31 P HA 0.105 nan 4.420 nan 0.000 0.224 31 P C -0.441 176.351 177.300 -0.847 0.000 1.157 31 P CA 1.042 63.818 63.100 -0.540 0.000 0.799 31 P CB 0.069 31.414 31.700 -0.592 0.000 0.809 32 F N -1.406 118.545 119.950 0.000 0.000 2.619 32 F HA 0.622 5.149 4.527 0.000 0.000 0.308 32 F C 0.224 176.023 175.800 -0.001 0.000 1.097 32 F CA -1.086 56.915 58.000 0.002 0.000 0.953 32 F CB 1.506 40.503 39.000 -0.005 0.000 1.287 32 F HN -0.430 nan 8.300 nan 0.000 0.446 33 R N 1.295 121.903 120.500 0.180 0.000 2.628 33 R HA 0.493 4.833 4.340 0.000 0.000 0.288 33 R C -1.086 175.280 176.300 0.111 0.000 0.980 33 R CA -0.958 55.197 56.100 0.091 0.000 0.891 33 R CB 1.932 32.220 30.300 -0.019 0.000 1.188 33 R HN 0.771 nan 8.270 nan 0.000 0.450 34 R N 1.219 121.795 120.500 0.127 0.000 2.459 34 R HA 0.734 5.074 4.340 0.000 0.000 0.281 34 R C -0.448 175.895 176.300 0.071 0.000 1.050 34 R CA -0.074 56.121 56.100 0.158 0.000 1.055 34 R CB 1.011 31.411 30.300 0.167 0.000 1.045 34 R HN 0.788 nan 8.270 nan 0.000 0.495 35 G N 1.000 109.841 108.800 0.068 0.000 2.663 35 G HA2 0.504 4.464 3.960 0.000 0.000 0.299 35 G HA3 0.504 4.464 3.960 0.000 0.000 0.299 35 G C -1.789 173.123 174.900 0.020 0.000 1.372 35 G CA -0.527 44.590 45.100 0.028 0.000 0.781 35 G HN 0.485 nan 8.290 nan 0.000 0.491 36 V N -0.775 119.146 119.914 0.012 0.000 2.823 36 V HA 0.422 4.542 4.120 0.000 0.000 0.312 36 V C -0.229 175.864 176.094 -0.002 0.000 1.072 36 V CA -0.739 61.567 62.300 0.010 0.000 0.937 36 V CB 1.840 33.671 31.823 0.014 0.000 1.013 36 V HN 0.973 nan 8.190 nan 0.000 0.430 37 C N 2.725 122.016 119.300 -0.014 0.000 2.499 37 C HA 0.358 4.818 4.460 0.000 0.000 0.386 37 C C 1.884 176.817 174.990 -0.095 0.000 1.293 37 C CA -0.074 58.922 59.018 -0.037 0.000 1.884 37 C CB 0.045 27.772 27.740 -0.022 0.000 2.509 37 C HN 1.050 nan 8.230 nan 0.000 0.566 38 T N 1.909 116.423 114.554 -0.067 0.000 2.837 38 T HA 0.068 4.418 4.350 0.000 0.000 0.248 38 T C 0.600 175.253 174.700 -0.077 0.000 1.033 38 T CA 0.890 62.942 62.100 -0.079 0.000 1.150 38 T CB 0.114 68.960 68.868 -0.036 0.000 0.865 38 T HN 0.537 nan 8.240 nan 0.000 0.425 39 V N 0.947 120.837 119.914 -0.040 0.000 2.914 39 V HA 0.514 4.634 4.120 0.000 0.000 0.314 39 V C -0.265 175.825 176.094 -0.007 0.000 1.084 39 V CA -0.789 61.496 62.300 -0.025 0.000 0.963 39 V CB 2.425 34.243 31.823 -0.009 0.000 1.025 39 V HN 0.040 nan 8.190 nan 0.000 0.432 40 V N 2.556 122.475 119.914 0.008 0.000 2.804 40 V HA 0.260 4.380 4.120 0.000 0.000 0.360 40 V C 0.911 177.033 176.094 0.047 0.000 1.282 40 V CA -0.163 62.163 62.300 0.044 0.000 1.274 40 V CB 0.010 31.879 31.823 0.077 0.000 1.415 40 V HN 0.839 nan 8.190 nan 0.000 0.610 41 R N 0.539 121.054 120.500 0.024 0.000 3.251 41 R HA 0.098 4.438 4.340 0.000 0.000 0.284 41 R C 0.250 176.565 176.300 0.026 0.000 1.053 41 R CA 0.952 57.064 56.100 0.021 0.000 1.173 41 R CB 0.351 30.661 30.300 0.017 0.000 1.144 41 R HN 0.419 nan 8.270 nan 0.000 0.529 42 T N -0.161 114.406 114.554 0.021 0.000 2.916 42 T HA 0.543 4.893 4.350 0.000 0.000 0.305 42 T C -1.550 173.166 174.700 0.026 0.000 1.119 42 T CA -0.718 61.395 62.100 0.022 0.000 1.008 42 T CB 1.345 70.225 68.868 0.021 0.000 1.129 42 T HN 0.245 nan 8.240 nan 0.000 0.480 43 V N 2.810 122.745 119.914 0.036 0.000 3.078 43 V HA 0.723 4.843 4.120 0.000 0.000 0.311 43 V C 0.273 176.395 176.094 0.046 0.000 1.138 43 V CA -1.033 61.292 62.300 0.042 0.000 1.007 43 V CB 2.322 34.176 31.823 0.052 0.000 1.045 43 V HN 1.084 nan 8.190 nan 0.000 0.432 44 T N 0.834 115.411 114.554 0.038 0.000 2.875 44 T HA 0.657 5.007 4.350 0.000 0.000 0.284 44 T C -2.482 172.240 174.700 0.037 0.000 0.995 44 T CA -1.787 60.334 62.100 0.036 0.000 1.060 44 T CB 1.509 70.392 68.868 0.026 0.000 0.967 44 T HN 0.441 nan 8.240 nan 0.000 0.476 45 P HA 0.236 nan 4.420 nan 0.000 0.272 45 P C -0.434 176.879 177.300 0.020 0.000 1.254 45 P CA -0.727 62.392 63.100 0.030 0.000 0.795 45 P CB 0.452 32.170 31.700 0.029 0.000 1.022 46 K N 0.608 121.017 120.400 0.014 0.000 2.095 46 K HA 0.215 4.535 4.320 0.000 0.000 0.252 46 K C 1.037 177.642 176.600 0.008 0.000 0.977 46 K CA -0.625 55.668 56.287 0.010 0.000 0.900 46 K CB 0.682 33.185 32.500 0.005 0.000 1.060 46 K HN 0.086 nan 8.250 nan 0.000 0.449 47 K N 1.935 122.339 120.400 0.007 0.000 2.439 47 K HA -0.263 4.057 4.320 0.000 0.000 0.187 47 K C -1.117 175.486 176.600 0.006 0.000 0.678 47 K CA 2.951 59.241 56.287 0.006 0.000 0.931 47 K CB -1.824 30.678 32.500 0.003 0.000 0.424 47 K HN 0.808 nan 8.250 nan 0.000 0.974 48 P HA -0.192 nan 4.420 nan 0.000 0.218 48 P C -0.368 176.936 177.300 0.006 0.000 1.152 48 P CA 1.720 64.823 63.100 0.004 0.000 0.857 48 P CB -0.249 31.452 31.700 0.002 0.000 0.787 49 N N -0.778 117.926 118.700 0.008 0.000 2.476 49 N HA 0.350 5.090 4.740 0.000 0.000 0.275 49 N C -0.556 174.963 175.510 0.015 0.000 1.190 49 N CA -0.456 52.601 53.050 0.012 0.000 0.977 49 N CB 0.901 39.396 38.487 0.013 0.000 1.200 49 N HN -0.079 nan 8.380 nan 0.000 0.515 50 S N 0.162 115.873 115.700 0.018 0.000 2.649 50 S HA 0.728 5.198 4.470 0.000 0.000 0.274 50 S C -1.642 172.973 174.600 0.025 0.000 1.176 50 S CA -0.333 57.879 58.200 0.020 0.000 0.988 50 S CB 0.744 63.953 63.200 0.016 0.000 1.071 50 S HN 0.809 nan 8.310 nan 0.000 0.478 51 A N 3.581 126.419 122.820 0.030 0.000 2.415 51 A HA 0.542 4.862 4.320 0.000 0.000 0.294 51 A C -2.173 175.435 177.584 0.039 0.000 1.019 51 A CA -0.742 51.316 52.037 0.035 0.000 0.603 51 A CB 0.318 19.344 19.000 0.043 0.000 1.382 51 A HN 0.800 nan 8.150 nan 0.000 0.483 52 L N 1.339 122.586 121.223 0.039 0.000 2.417 52 L HA 0.407 4.747 4.340 0.000 0.000 0.258 52 L C 0.530 177.430 176.870 0.049 0.000 1.088 52 L CA -0.314 54.549 54.840 0.038 0.000 0.975 52 L CB 0.510 42.584 42.059 0.026 0.000 1.341 52 L HN 0.672 nan 8.230 nan 0.000 0.431 53 R N 1.777 122.319 120.500 0.071 0.000 2.442 53 R HA 0.145 4.485 4.340 0.000 0.000 0.291 53 R C -0.286 176.031 176.300 0.028 0.000 1.069 53 R CA -0.267 55.897 56.100 0.107 0.000 1.022 53 R CB 0.516 30.930 30.300 0.191 0.000 0.976 53 R HN 0.150 nan 8.270 nan 0.000 0.443 54 K N 2.025 122.368 120.400 -0.096 0.000 2.218 54 K HA 0.358 4.678 4.320 0.000 0.000 0.276 54 K C -0.686 175.744 176.600 -0.283 0.000 1.022 54 K CA -0.248 55.937 56.287 -0.170 0.000 0.946 54 K CB 1.374 33.754 32.500 -0.199 0.000 1.000 54 K HN 0.269 nan 8.250 nan 0.000 0.468 55 V N -0.315 119.515 119.914 -0.139 0.000 3.181 55 V HA 0.889 5.009 4.120 0.000 0.000 0.307 55 V C -1.280 174.777 176.094 -0.061 0.000 1.310 55 V CA -1.226 61.016 62.300 -0.097 0.000 1.067 55 V CB 2.214 34.041 31.823 0.006 0.000 1.081 55 V HN 0.747 nan 8.190 nan 0.000 0.453 56 A N 1.093 123.898 122.820 -0.025 0.000 2.547 56 A HA 0.817 5.137 4.320 0.000 0.000 0.297 56 A C -1.405 176.188 177.584 0.016 0.000 1.056 56 A CA -0.678 51.354 52.037 -0.009 0.000 0.688 56 A CB 1.905 20.889 19.000 -0.027 0.000 1.282 56 A HN 0.717 nan 8.150 nan 0.000 0.400 57 K N 1.266 121.674 120.400 0.013 0.000 2.248 57 K HA 0.605 4.925 4.320 0.000 0.000 0.281 57 K C -1.234 175.373 176.600 0.011 0.000 1.054 57 K CA -0.024 56.275 56.287 0.019 0.000 0.903 57 K CB 0.992 33.498 32.500 0.011 0.000 1.077 57 K HN 0.485 nan 8.250 nan 0.000 0.474 58 V N 5.368 125.293 119.914 0.019 0.000 2.487 58 V HA 0.451 4.571 4.120 0.000 0.000 0.298 58 V C -0.117 175.984 176.094 0.013 0.000 1.028 58 V CA -0.927 61.379 62.300 0.010 0.000 0.860 58 V CB 1.647 33.474 31.823 0.007 0.000 0.991 58 V HN 0.676 nan 8.190 nan 0.000 0.427 59 R N 4.093 124.599 120.500 0.010 0.000 2.202 59 R HA 0.468 4.809 4.340 0.000 0.000 0.334 59 R C -0.991 175.322 176.300 0.021 0.000 1.036 59 R CA -0.638 55.473 56.100 0.018 0.000 0.878 59 R CB 0.624 30.930 30.300 0.011 0.000 1.067 59 R HN 0.437 nan 8.270 nan 0.000 0.457 60 L N 2.609 123.855 121.223 0.037 0.000 2.399 60 L HA 0.155 4.495 4.340 0.000 0.000 0.266 60 L C 1.997 178.894 176.870 0.044 0.000 1.114 60 L CA 0.314 55.175 54.840 0.034 0.000 0.804 60 L CB 1.240 43.318 42.059 0.030 0.000 1.146 60 L HN 0.731 nan 8.230 nan 0.000 0.451 61 T N -2.781 111.793 114.554 0.033 0.000 2.962 61 T HA -0.123 4.227 4.350 0.000 0.000 0.270 61 T C 1.370 176.100 174.700 0.049 0.000 1.088 61 T CA 1.074 63.193 62.100 0.032 0.000 1.127 61 T CB -0.254 68.629 68.868 0.026 0.000 0.883 61 T HN 0.601 nan 8.240 nan 0.000 0.493 62 S N 0.904 116.642 115.700 0.064 0.000 2.786 62 S HA 0.367 4.837 4.470 0.000 0.000 0.223 62 S C 1.687 176.408 174.600 0.202 0.000 0.956 62 S CA 0.121 58.384 58.200 0.105 0.000 0.961 62 S CB -1.321 61.906 63.200 0.046 0.000 0.784 62 S HN 1.216 nan 8.310 nan 0.000 0.519 63 G N 0.216 109.091 108.800 0.124 0.000 2.283 63 G HA2 -0.293 3.667 3.960 0.000 0.000 0.280 63 G HA3 -0.293 3.667 3.960 0.000 0.000 0.280 63 G C -0.284 174.663 174.900 0.078 0.000 1.029 63 G CA 0.542 45.690 45.100 0.080 0.000 0.840 63 G HN 0.620 nan 8.290 nan 0.000 0.505 64 Y N -0.836 119.450 120.300 -0.024 0.000 2.524 64 Y HA 0.620 5.170 4.550 0.000 0.000 0.344 64 Y C 0.294 176.173 175.900 -0.034 0.000 1.012 64 Y CA -1.118 56.964 58.100 -0.029 0.000 1.068 64 Y CB 1.935 40.366 38.460 -0.049 0.000 1.249 64 Y HN 0.172 nan 8.280 nan 0.000 0.468 65 E N 3.133 123.407 120.200 0.123 0.000 2.235 65 E HA 0.580 4.930 4.350 0.000 0.000 0.252 65 E C -1.843 174.814 176.600 0.095 0.000 0.886 65 E CA -0.622 55.821 56.400 0.073 0.000 0.767 65 E CB 1.013 30.731 29.700 0.029 0.000 1.205 65 E HN 0.500 nan 8.360 nan 0.000 0.421 66 V N 0.754 120.713 119.914 0.075 0.000 3.102 66 V HA 0.685 4.805 4.120 0.000 0.000 0.312 66 V C -0.082 176.067 176.094 0.092 0.000 1.135 66 V CA -0.718 61.643 62.300 0.102 0.000 1.022 66 V CB 1.475 33.355 31.823 0.095 0.000 1.056 66 V HN 0.616 nan 8.190 nan 0.000 0.436 67 T N 0.632 115.267 114.554 0.135 0.000 2.845 67 T HA 0.836 5.186 4.350 0.000 0.000 0.288 67 T C -0.157 174.647 174.700 0.173 0.000 0.980 67 T CA 0.267 62.437 62.100 0.117 0.000 1.071 67 T CB 0.915 69.843 68.868 0.100 0.000 0.941 67 T HN 2.072 nan 8.240 nan 0.000 0.487 68 A N 3.487 126.383 122.820 0.128 0.000 2.435 68 A HA 0.647 4.967 4.320 0.000 0.000 0.304 68 A C -1.154 176.484 177.584 0.089 0.000 1.064 68 A CA -0.960 51.172 52.037 0.158 0.000 0.727 68 A CB 1.069 20.153 19.000 0.140 0.000 1.284 68 A HN 0.930 nan 8.150 nan 0.000 0.415 69 Y N 1.736 121.978 120.300 -0.096 0.000 2.314 69 Y HA 0.534 5.084 4.550 0.000 0.000 0.334 69 Y C 0.247 176.031 175.900 -0.193 0.000 1.266 69 Y CA -0.284 57.684 58.100 -0.220 0.000 1.391 69 Y CB 0.746 38.900 38.460 -0.510 0.000 1.306 69 Y HN 0.503 nan 8.280 nan 0.000 0.558 70 I N 6.861 126.909 120.570 -0.870 0.000 2.503 70 I HA 0.263 4.433 4.170 0.000 0.000 0.277 70 I C -2.585 173.234 176.117 -0.496 0.000 1.078 70 I CA -1.979 58.982 61.300 -0.565 0.000 1.184 70 I CB 0.418 38.026 38.000 -0.655 0.000 1.353 70 I HN 0.376 nan 8.210 nan 0.000 0.490 71 P HA 0.194 nan 4.420 nan 0.000 0.268 71 P C 0.392 177.877 177.300 0.309 0.000 1.208 71 P CA 0.892 64.248 63.100 0.426 0.000 0.777 71 P CB 1.128 33.160 31.700 0.552 0.000 0.875 72 G N 1.402 110.387 108.800 0.307 0.000 2.699 72 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 72 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 72 G C 0.367 175.261 174.900 -0.010 0.000 1.301 72 G CA -0.025 45.084 45.100 0.016 0.000 0.816 72 G HN 0.474 nan 8.290 nan 0.000 0.595 73 E N 0.143 120.303 120.200 -0.065 0.000 2.033 73 E HA 0.167 4.517 4.350 0.000 0.000 0.189 73 E C 2.296 178.904 176.600 0.012 0.000 0.979 73 E CA 0.916 57.301 56.400 -0.025 0.000 0.802 73 E CB -0.285 29.386 29.700 -0.048 0.000 0.763 73 E HN 0.946 nan 8.360 nan 0.000 0.449 74 G N -0.590 108.217 108.800 0.011 0.000 2.518 74 G HA2 -0.018 3.942 3.960 0.000 0.000 0.284 74 G HA3 -0.018 3.942 3.960 0.000 0.000 0.284 74 G C -0.555 174.427 174.900 0.136 0.000 1.362 74 G CA 0.413 45.541 45.100 0.046 0.000 1.065 74 G HN 0.549 nan 8.290 nan 0.000 0.561 75 H N -0.856 118.205 119.070 -0.016 0.000 4.662 75 H HA -0.021 4.535 4.556 0.000 0.000 0.650 75 H C -1.283 174.037 175.328 -0.012 0.000 1.906 75 H CA -0.401 55.635 56.048 -0.019 0.000 1.601 75 H CB -0.052 29.686 29.762 -0.041 0.000 3.660 75 H HN 0.635 nan 8.280 nan 0.000 0.511 76 N N 6.526 125.406 118.700 0.300 0.000 2.679 76 N HA 0.208 4.948 4.740 0.000 0.000 0.302 76 N C -1.343 174.268 175.510 0.169 0.000 1.941 76 N CA -0.455 52.663 53.050 0.114 0.000 0.875 76 N CB 0.373 38.902 38.487 0.071 0.000 1.278 76 N HN 0.357 nan 8.380 nan 0.000 0.490 77 L N 0.243 121.637 121.223 0.284 0.000 2.322 77 L HA 0.515 4.855 4.340 0.000 0.000 0.281 77 L C 0.025 176.976 176.870 0.136 0.000 1.014 77 L CA -0.615 54.360 54.840 0.224 0.000 0.815 77 L CB 1.945 44.151 42.059 0.246 0.000 1.247 77 L HN 0.101 nan 8.230 nan 0.000 0.421 78 Q N 0.535 120.383 119.800 0.080 0.000 2.495 78 Q HA 0.209 4.549 4.340 0.000 0.000 0.283 78 Q C 0.074 176.078 176.000 0.006 0.000 1.097 78 Q CA -0.821 55.008 55.803 0.043 0.000 0.836 78 Q CB 2.102 30.870 28.738 0.050 0.000 1.426 78 Q HN 0.485 nan 8.270 nan 0.000 0.459 79 E N 0.393 120.563 120.200 -0.050 0.000 2.494 79 E HA -0.226 4.124 4.350 0.000 0.000 0.209 79 E C -0.263 175.999 176.600 -0.563 0.000 1.185 79 E CA 0.925 57.185 56.400 -0.232 0.000 0.940 79 E CB 0.094 29.648 29.700 -0.244 0.000 0.902 79 E HN 0.444 nan 8.360 nan 0.000 0.577 80 H N -1.916 117.163 119.070 0.016 0.000 3.427 80 H HA 0.111 4.667 4.556 0.000 0.000 0.262 80 H C -0.441 174.892 175.328 0.008 0.000 1.148 80 H CA -0.226 55.826 56.048 0.007 0.000 1.048 80 H CB 0.343 30.106 29.762 0.001 0.000 2.325 80 H HN -0.103 nan 8.280 nan 0.000 0.768 81 S N 1.936 117.683 115.700 0.079 0.000 2.510 81 S HA 0.163 4.633 4.470 0.000 0.000 0.279 81 S C 0.825 175.459 174.600 0.058 0.000 1.284 81 S CA -0.292 57.952 58.200 0.073 0.000 1.059 81 S CB 1.450 64.694 63.200 0.075 0.000 0.901 81 S HN 0.046 nan 8.310 nan 0.000 0.491 82 V N 5.045 124.985 119.914 0.043 0.000 2.488 82 V HA 0.411 4.531 4.120 0.000 0.000 0.277 82 V C 0.338 176.519 176.094 0.145 0.000 1.046 82 V CA -0.199 62.097 62.300 -0.008 0.000 0.986 82 V CB 0.956 32.669 31.823 -0.184 0.000 0.989 82 V HN 0.626 nan 8.190 nan 0.000 0.475 83 V N 5.646 125.691 119.914 0.219 0.000 3.114 83 V HA 0.602 4.722 4.120 0.000 0.000 0.308 83 V C -1.270 175.053 176.094 0.381 0.000 1.168 83 V CA -0.839 61.660 62.300 0.332 0.000 1.015 83 V CB 2.556 34.462 31.823 0.139 0.000 1.050 83 V HN 0.737 nan 8.190 nan 0.000 0.433 84 L N 4.794 126.130 121.223 0.188 0.000 2.298 84 L HA 0.609 4.949 4.340 0.000 0.000 0.284 84 L C -0.378 176.541 176.870 0.082 0.000 1.013 84 L CA 0.287 55.179 54.840 0.088 0.000 0.824 84 L CB 1.033 42.947 42.059 -0.242 0.000 1.221 84 L HN 0.558 nan 8.230 nan 0.000 0.418 85 I N 5.311 125.957 120.570 0.127 0.000 2.575 85 I HA 0.251 4.421 4.170 0.000 0.000 0.285 85 I C 1.085 177.365 176.117 0.273 0.000 1.085 85 I CA -0.006 61.384 61.300 0.149 0.000 1.403 85 I CB 0.943 38.961 38.000 0.030 0.000 1.409 85 I HN 0.769 nan 8.210 nan 0.000 0.557 86 R N 4.331 125.018 120.500 0.312 0.000 2.509 86 R HA 0.363 4.703 4.340 0.000 0.000 0.297 86 R C 0.369 176.781 176.300 0.186 0.000 0.951 86 R CA 0.178 56.492 56.100 0.356 0.000 1.103 86 R CB 0.455 31.011 30.300 0.426 0.000 1.283 86 R HN 0.765 nan 8.270 nan 0.000 0.534 87 G N -0.174 108.810 108.800 0.307 0.000 2.778 87 G HA2 0.251 4.211 3.960 0.000 0.000 0.686 87 G HA3 0.251 4.211 3.960 0.000 0.000 0.686 87 G C 0.068 174.999 174.900 0.052 0.000 1.309 87 G CA -0.312 44.923 45.100 0.226 0.000 0.904 87 G HN 1.068 nan 8.290 nan 0.000 0.593 88 G N 0.572 109.346 108.800 -0.043 0.000 3.162 88 G HA2 0.581 4.541 3.960 0.000 0.000 0.599 88 G HA3 0.581 4.541 3.960 0.000 0.000 0.599 88 G C -0.328 174.588 174.900 0.026 0.000 1.335 88 G CA 0.388 45.427 45.100 -0.102 0.000 1.091 88 G HN 2.218 nan 8.290 nan 0.000 0.570 89 R N 0.242 120.712 120.500 -0.050 0.000 2.553 89 R HA 0.817 5.157 4.340 0.000 0.000 0.263 89 R C -0.446 175.882 176.300 0.045 0.000 1.066 89 R CA -0.908 55.181 56.100 -0.018 0.000 1.135 89 R CB 1.079 31.319 30.300 -0.100 0.000 1.148 89 R HN 0.542 nan 8.270 nan 0.000 0.558 90 V N 2.573 122.471 119.914 -0.027 0.000 2.328 90 V HA 0.183 4.303 4.120 0.000 0.000 0.278 90 V C 1.101 177.149 176.094 -0.078 0.000 1.021 90 V CA -0.621 61.613 62.300 -0.111 0.000 0.838 90 V CB 1.245 32.905 31.823 -0.271 0.000 0.999 90 V HN 0.869 nan 8.190 nan 0.000 0.447 91 K N 2.415 122.776 120.400 -0.066 0.000 2.360 91 K HA -0.173 4.147 4.320 0.000 0.000 0.201 91 K C 0.891 177.468 176.600 -0.037 0.000 1.046 91 K CA 1.448 57.707 56.287 -0.047 0.000 0.940 91 K CB 0.201 32.676 32.500 -0.041 0.000 0.748 91 K HN 0.668 nan 8.250 nan 0.000 0.465 92 D N -0.203 120.170 120.400 -0.044 0.000 2.346 92 D HA 0.071 4.711 4.640 0.000 0.000 0.206 92 D C -0.071 176.225 176.300 -0.007 0.000 1.001 92 D CA 0.406 54.392 54.000 -0.023 0.000 0.871 92 D CB 0.352 41.140 40.800 -0.020 0.000 0.943 92 D HN 0.120 nan 8.370 nan 0.000 0.518 93 L N 1.306 122.523 121.223 -0.010 0.000 2.384 93 L HA 0.428 4.768 4.340 0.000 0.000 0.261 93 L C -2.436 174.439 176.870 0.008 0.000 1.024 93 L CA -1.947 52.901 54.840 0.013 0.000 0.899 93 L CB 1.588 43.670 42.059 0.039 0.000 1.243 93 L HN -0.353 nan 8.230 nan 0.000 0.449 94 P HA 0.066 nan 4.420 nan 0.000 0.264 94 P C 1.006 178.316 177.300 0.017 0.000 1.183 94 P CA 0.814 63.917 63.100 0.005 0.000 0.763 94 P CB 0.850 32.554 31.700 0.007 0.000 0.807 95 G N 1.152 109.961 108.800 0.014 0.000 2.176 95 G HA2 -0.167 3.793 3.960 0.000 0.000 0.232 95 G HA3 -0.167 3.793 3.960 0.000 0.000 0.232 95 G C -0.182 174.748 174.900 0.050 0.000 0.986 95 G CA -0.142 44.978 45.100 0.034 0.000 0.643 95 G HN 0.517 nan 8.290 nan 0.000 0.522 96 V N 0.063 119.994 119.914 0.028 0.000 2.350 96 V HA 0.670 4.790 4.120 0.000 0.000 0.285 96 V C 0.712 176.787 176.094 -0.031 0.000 1.014 96 V CA -0.540 61.788 62.300 0.046 0.000 0.831 96 V CB 1.296 33.156 31.823 0.061 0.000 1.000 96 V HN 0.317 nan 8.190 nan 0.000 0.433 97 R N 2.334 122.765 120.500 -0.115 0.000 2.549 97 R HA 0.379 4.719 4.340 0.000 0.000 0.344 97 R C -0.994 174.959 176.300 -0.578 0.000 0.979 97 R CA -0.049 55.808 56.100 -0.405 0.000 1.140 97 R CB 0.736 30.656 30.300 -0.633 0.000 1.377 97 R HN 0.687 nan 8.270 nan 0.000 0.541 98 Y N -1.159 119.209 120.300 0.112 0.000 2.492 98 Y HA 0.447 4.997 4.550 0.000 0.000 0.346 98 Y C -0.036 175.996 175.900 0.220 0.000 0.997 98 Y CA -1.425 56.763 58.100 0.147 0.000 1.025 98 Y CB 1.147 39.660 38.460 0.088 0.000 1.263 98 Y HN -0.109 nan 8.280 nan 0.000 0.454 99 H N 1.367 120.568 119.070 0.219 0.000 2.525 99 H HA 0.567 5.123 4.556 0.000 0.000 0.340 99 H C -0.523 174.906 175.328 0.167 0.000 1.168 99 H CA -0.785 55.383 56.048 0.200 0.000 1.247 99 H CB 1.230 31.078 29.762 0.144 0.000 1.568 99 H HN 0.545 nan 8.280 nan 0.000 0.536 100 I N 1.820 122.513 120.570 0.206 0.000 2.428 100 I HA 0.115 4.285 4.170 0.000 0.000 0.296 100 I C -0.255 175.920 176.117 0.098 0.000 0.985 100 I CA -0.835 60.534 61.300 0.115 0.000 1.260 100 I CB 1.430 39.447 38.000 0.029 0.000 1.389 100 I HN 0.151 nan 8.210 nan 0.000 0.484 101 V N 7.275 127.213 119.914 0.039 0.000 2.389 101 V HA 0.202 4.322 4.120 0.000 0.000 0.264 101 V C 0.486 176.550 176.094 -0.050 0.000 1.049 101 V CA -0.548 61.736 62.300 -0.026 0.000 0.932 101 V CB 0.309 32.048 31.823 -0.141 0.000 1.011 101 V HN 0.624 nan 8.190 nan 0.000 0.475 102 R N 4.132 124.625 120.500 -0.012 0.000 2.248 102 R HA 0.513 4.853 4.340 0.000 0.000 0.328 102 R C 1.080 177.367 176.300 -0.021 0.000 1.067 102 R CA 0.480 56.584 56.100 0.008 0.000 0.924 102 R CB 0.711 31.062 30.300 0.084 0.000 1.013 102 R HN 1.044 nan 8.270 nan 0.000 0.454 103 G N 1.422 110.195 108.800 -0.044 0.000 2.370 103 G HA2 -0.175 3.785 3.960 0.000 0.000 0.174 103 G HA3 -0.175 3.785 3.960 0.000 0.000 0.174 103 G C -0.335 174.495 174.900 -0.116 0.000 1.002 103 G CA -0.623 44.442 45.100 -0.058 0.000 0.730 103 G HN 0.396 nan 8.290 nan 0.000 0.497 104 V N 1.568 121.372 119.914 -0.184 0.000 2.540 104 V HA 0.743 4.863 4.120 0.000 0.000 0.302 104 V C 0.733 176.678 176.094 -0.249 0.000 1.035 104 V CA -0.419 61.662 62.300 -0.364 0.000 0.873 104 V CB 0.512 31.931 31.823 -0.673 0.000 0.992 104 V HN 0.550 nan 8.190 nan 0.000 0.428 105 Y N 1.567 121.854 120.300 -0.022 0.000 2.910 105 Y HA -0.345 4.205 4.550 0.000 0.000 0.465 105 Y C 1.200 177.101 175.900 0.003 0.000 1.207 105 Y CA 0.443 58.538 58.100 -0.009 0.000 2.473 105 Y CB -0.910 37.545 38.460 -0.008 0.000 1.242 105 Y HN 0.602 nan 8.280 nan 0.000 0.634 106 D N 1.200 121.739 120.400 0.231 0.000 2.363 106 D HA 0.231 4.871 4.640 0.000 0.000 0.226 106 D C 0.273 176.636 176.300 0.104 0.000 1.020 106 D CA 1.111 55.187 54.000 0.127 0.000 0.892 106 D CB -0.284 40.577 40.800 0.102 0.000 0.900 106 D HN 0.541 nan 8.370 nan 0.000 0.531 107 A N 0.837 123.717 122.820 0.099 0.000 2.391 107 A HA 0.608 4.928 4.320 0.000 0.000 0.316 107 A C 0.548 178.161 177.584 0.047 0.000 1.381 107 A CA -0.576 51.498 52.037 0.062 0.000 0.998 107 A CB 0.143 19.163 19.000 0.033 0.000 1.147 107 A HN 0.127 nan 8.150 nan 0.000 0.545 108 A N 2.313 125.168 122.820 0.059 0.000 2.483 108 A HA 0.520 4.840 4.320 0.000 0.000 0.238 108 A C 0.908 178.521 177.584 0.048 0.000 1.070 108 A CA 0.398 52.464 52.037 0.049 0.000 0.770 108 A CB 0.119 19.150 19.000 0.053 0.000 1.008 108 A HN 1.493 nan 8.150 nan 0.000 0.497 109 G N 0.593 109.418 108.800 0.041 0.000 2.339 109 G HA2 0.461 4.421 3.960 0.000 0.000 0.287 109 G HA3 0.461 4.421 3.960 0.000 0.000 0.287 109 G C -0.007 174.929 174.900 0.061 0.000 1.163 109 G CA -0.457 44.676 45.100 0.054 0.000 0.872 109 G HN 0.910 nan 8.290 nan 0.000 0.464 110 V N 2.109 122.073 119.914 0.082 0.000 2.800 110 V HA -0.135 3.985 4.120 0.000 0.000 0.299 110 V C 0.999 177.107 176.094 0.024 0.000 1.151 110 V CA 0.776 63.103 62.300 0.045 0.000 1.297 110 V CB -0.214 31.616 31.823 0.011 0.000 0.835 110 V HN 0.757 nan 8.190 nan 0.000 0.484 111 K N 3.487 123.893 120.400 0.011 0.000 2.098 111 K HA 0.317 4.637 4.320 0.000 0.000 0.257 111 K C 0.540 177.136 176.600 -0.006 0.000 0.999 111 K CA -0.246 56.045 56.287 0.006 0.000 0.924 111 K CB 0.488 32.992 32.500 0.007 0.000 1.028 111 K HN 0.737 nan 8.250 nan 0.000 0.466 112 D N 0.464 120.862 120.400 -0.003 0.000 2.983 112 D HA -0.205 4.435 4.640 0.000 0.000 0.225 112 D C -0.741 175.550 176.300 -0.015 0.000 1.174 112 D CA 0.763 54.759 54.000 -0.007 0.000 0.831 112 D CB -0.428 40.365 40.800 -0.011 0.000 1.104 112 D HN 0.282 nan 8.370 nan 0.000 0.421 113 R N 0.508 121.000 120.500 -0.012 0.000 2.234 113 R HA 0.257 4.597 4.340 0.000 0.000 0.324 113 R C 1.247 177.550 176.300 0.005 0.000 1.054 113 R CA 0.051 56.139 56.100 -0.019 0.000 0.912 113 R CB 0.735 31.028 30.300 -0.013 0.000 1.030 113 R HN 0.181 nan 8.270 nan 0.000 0.455 114 K N 2.111 122.513 120.400 0.003 0.000 2.425 114 K HA 0.151 4.471 4.320 0.000 0.000 0.201 114 K C 0.868 177.482 176.600 0.023 0.000 1.128 114 K CA 0.087 56.381 56.287 0.013 0.000 1.000 114 K CB 0.909 33.413 32.500 0.006 0.000 0.961 114 K HN 0.349 nan 8.250 nan 0.000 0.555 115 K N 0.749 121.166 120.400 0.028 0.000 2.564 115 K HA 0.157 4.477 4.320 0.000 0.000 0.204 115 K C 1.189 177.833 176.600 0.073 0.000 1.073 115 K CA 0.324 56.636 56.287 0.043 0.000 1.137 115 K CB -0.130 32.392 32.500 0.037 0.000 1.490 115 K HN -0.220 nan 8.250 nan 0.000 0.466 116 S N 2.388 118.157 115.700 0.116 0.000 3.054 116 S HA 0.024 4.494 4.470 0.000 0.000 0.243 116 S C 1.138 175.860 174.600 0.203 0.000 1.013 116 S CA 0.286 58.583 58.200 0.162 0.000 1.119 116 S CB -0.524 62.820 63.200 0.240 0.000 0.838 116 S HN 0.235 nan 8.310 nan 0.000 0.505 117 R N 1.669 122.258 120.500 0.149 0.000 2.190 117 R HA -0.249 4.091 4.340 0.000 0.000 0.255 117 R C 2.657 179.019 176.300 0.104 0.000 1.143 117 R CA 2.019 58.199 56.100 0.134 0.000 0.965 117 R CB -0.912 29.432 30.300 0.073 0.000 0.889 117 R HN 0.659 nan 8.270 nan 0.000 0.448 118 S N 0.823 116.556 115.700 0.054 0.000 2.370 118 S HA -0.165 4.305 4.470 0.000 0.000 0.226 118 S C 0.657 175.244 174.600 -0.023 0.000 1.033 118 S CA 0.940 59.147 58.200 0.012 0.000 1.011 118 S CB -0.130 63.069 63.200 -0.002 0.000 0.852 118 S HN 0.225 nan 8.310 nan 0.000 0.457 119 K N 0.377 120.739 120.400 -0.064 0.000 2.237 119 K HA 0.357 4.677 4.320 0.000 0.000 0.270 119 K C -0.391 176.068 176.600 -0.235 0.000 1.015 119 K CA 0.001 56.126 56.287 -0.270 0.000 0.949 119 K CB 0.167 32.392 32.500 -0.457 0.000 0.976 119 K HN 0.428 nan 8.250 nan 0.000 0.472 120 Y N -0.462 119.854 120.300 0.028 0.000 4.884 120 Y HA -0.250 4.300 4.550 0.000 0.000 0.276 120 Y C 0.849 176.752 175.900 0.006 0.000 0.915 120 Y CA 0.483 58.598 58.100 0.026 0.000 1.768 120 Y CB -1.938 36.541 38.460 0.031 0.000 1.172 120 Y HN 1.021 nan 8.280 nan 0.000 0.470 121 G N 1.626 110.472 108.800 0.076 0.000 2.325 121 G HA2 -0.099 3.861 3.960 0.000 0.000 0.274 121 G HA3 -0.099 3.861 3.960 0.000 0.000 0.274 121 G C -0.253 174.681 174.900 0.056 0.000 0.921 121 G CA 0.867 45.989 45.100 0.037 0.000 1.340 121 G HN 0.522 nan 8.290 nan 0.000 0.447 122 T N 2.433 117.026 114.554 0.065 0.000 2.864 122 T HA 0.399 4.749 4.350 0.000 0.000 0.299 122 T C 0.540 175.261 174.700 0.035 0.000 1.011 122 T CA -0.769 61.363 62.100 0.053 0.000 0.975 122 T CB 1.200 70.108 68.868 0.067 0.000 0.962 122 T HN 0.556 nan 8.240 nan 0.000 0.448 123 K N 2.052 122.465 120.400 0.022 0.000 2.440 123 K HA 0.115 4.435 4.320 0.000 0.000 0.270 123 K C 0.566 177.175 176.600 0.016 0.000 0.980 123 K CA -0.192 56.104 56.287 0.015 0.000 0.953 123 K CB 0.746 33.252 32.500 0.010 0.000 0.925 123 K HN 0.421 nan 8.250 nan 0.000 0.497 124 K N 3.571 123.979 120.400 0.013 0.000 2.451 124 K HA 0.050 4.370 4.320 0.000 0.000 0.280 124 K C -1.986 174.620 176.600 0.010 0.000 1.020 124 K CA -1.131 55.163 56.287 0.012 0.000 1.008 124 K CB 0.371 32.877 32.500 0.010 0.000 0.917 124 K HN 0.341 nan 8.250 nan 0.000 0.478 125 P HA 0.157 nan 4.420 nan 0.000 0.286 125 P C -1.667 175.637 177.300 0.007 0.000 1.261 125 P CA -0.776 62.329 63.100 0.008 0.000 0.821 125 P CB 0.962 32.667 31.700 0.008 0.000 1.013 126 K N 1.244 121.648 120.400 0.006 0.000 2.363 126 K HA 0.161 4.481 4.320 0.000 0.000 0.289 126 K C 0.440 177.042 176.600 0.004 0.000 1.063 126 K CA -0.111 56.178 56.287 0.005 0.000 0.967 126 K CB -0.314 32.188 32.500 0.004 0.000 0.987 126 K HN 0.444 nan 8.250 nan 0.000 0.473 127 E N 1.742 121.945 120.200 0.004 0.000 2.289 127 E HA 0.561 4.911 4.350 0.000 0.000 0.278 127 E C -0.700 175.902 176.600 0.003 0.000 1.032 127 E CA -1.147 55.256 56.400 0.004 0.000 0.854 127 E CB 1.069 30.772 29.700 0.004 0.000 1.046 127 E HN 0.599 nan 8.360 nan 0.000 0.409 128 A N 1.887 124.709 122.820 0.003 0.000 2.547 128 A HA 0.675 4.995 4.320 0.000 0.000 0.300 128 A C -1.173 176.412 177.584 0.002 0.000 1.061 128 A CA 0.009 52.047 52.037 0.003 0.000 0.808 128 A CB 1.162 20.163 19.000 0.003 0.000 1.304 128 A HN 1.131 nan 8.150 nan 0.000 0.393 129 A N 0.000 122.821 122.820 0.002 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486