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 1gef_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYRKGAQAER ELIKLLEKHG FAVVRSAGSK KVDLVAGNGK KYLCIEVKVT DATA SEQUENCE KKDHLYVGKR DMGRLIEFSR RFGGIPVLAV KFLNVGWRFI EVSPKIEKFV DATA SEQUENCE FTPSSGVSLE VLLGIQKTLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.341 55.300 0.069 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 Y N 4.314 124.604 120.300 -0.017 0.000 2.530 2 Y HA 0.188 4.737 4.550 -0.002 0.000 0.340 2 Y C 0.941 176.830 175.900 -0.018 0.000 1.247 2 Y CA -0.647 57.441 58.100 -0.021 0.000 1.727 2 Y CB 0.334 38.779 38.460 -0.025 0.000 1.613 2 Y HN 0.613 nan 8.280 nan 0.000 0.464 3 R N 2.480 123.003 120.500 0.037 0.000 2.073 3 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 3 R C 1.719 177.889 176.300 -0.217 0.000 1.134 3 R CA 1.107 57.162 56.100 -0.076 0.000 0.952 3 R CB -0.289 30.001 30.300 -0.017 0.000 0.850 3 R HN 0.450 nan 8.270 nan 0.000 0.433 4 K N 0.047 120.282 120.400 -0.276 0.000 2.097 4 K HA -0.044 4.275 4.320 -0.001 0.000 0.206 4 K C 2.025 178.274 176.600 -0.585 0.000 1.049 4 K CA 1.455 57.543 56.287 -0.331 0.000 0.933 4 K CB -0.837 31.555 32.500 -0.180 0.000 0.717 4 K HN 0.355 nan 8.250 nan 0.000 0.442 5 G N -0.013 108.011 108.800 -1.293 0.000 2.404 5 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.215 5 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.215 5 G C 1.621 176.274 174.900 -0.412 0.000 1.174 5 G CA 0.941 45.405 45.100 -1.060 0.000 0.780 5 G HN 0.376 nan 8.290 nan 0.000 0.537 6 A N 0.242 122.870 122.820 -0.320 0.000 1.940 6 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 6 A C 2.281 179.809 177.584 -0.094 0.000 1.176 6 A CA 2.105 54.058 52.037 -0.139 0.000 0.631 6 A CB -0.505 18.440 19.000 -0.093 0.000 0.814 6 A HN 0.485 nan 8.150 nan 0.000 0.446 7 Q N -0.628 119.103 119.800 -0.116 0.000 2.084 7 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 7 Q C 2.189 178.186 176.000 -0.005 0.000 0.978 7 Q CA 1.540 57.309 55.803 -0.058 0.000 0.844 7 Q CB -0.333 28.363 28.738 -0.071 0.000 0.898 7 Q HN 0.606 nan 8.270 nan 0.000 0.426 8 A N 0.923 123.729 122.820 -0.024 0.000 1.898 8 A HA -0.239 4.080 4.320 -0.001 0.000 0.216 8 A C 1.914 179.654 177.584 0.260 0.000 1.181 8 A CA 1.599 53.710 52.037 0.124 0.000 0.620 8 A CB -0.730 18.261 19.000 -0.016 0.000 0.819 8 A HN 0.640 nan 8.150 nan 0.000 0.442 9 E N -0.123 120.141 120.200 0.107 0.000 2.085 9 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 9 E C 2.218 178.835 176.600 0.028 0.000 0.994 9 E CA 1.298 57.736 56.400 0.064 0.000 0.801 9 E CB -0.142 29.561 29.700 0.004 0.000 0.743 9 E HN 0.601 nan 8.360 nan 0.000 0.453 10 R N 0.370 120.885 120.500 0.025 0.000 2.091 10 R HA -0.175 4.165 4.340 -0.001 0.000 0.238 10 R C 2.534 178.849 176.300 0.026 0.000 1.136 10 R CA 1.733 57.842 56.100 0.014 0.000 0.959 10 R CB -0.277 30.030 30.300 0.011 0.000 0.856 10 R HN 0.340 nan 8.270 nan 0.000 0.437 11 E N 0.674 120.921 120.200 0.078 0.000 2.051 11 E HA -0.218 4.132 4.350 -0.001 0.000 0.192 11 E C 1.918 178.511 176.600 -0.013 0.000 0.991 11 E CA 1.016 57.478 56.400 0.103 0.000 0.799 11 E CB -0.010 29.846 29.700 0.260 0.000 0.748 11 E HN 0.132 nan 8.360 nan 0.000 0.449 12 L N 1.174 122.327 121.223 -0.117 0.000 2.046 12 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 12 L C 2.144 178.869 176.870 -0.241 0.000 1.077 12 L CA 1.573 56.148 54.840 -0.442 0.000 0.747 12 L CB -0.414 41.274 42.059 -0.619 0.000 0.896 12 L HN 0.260 nan 8.230 nan 0.000 0.432 13 I N -0.497 119.995 120.570 -0.130 0.000 2.163 13 I HA -0.364 3.805 4.170 -0.001 0.000 0.243 13 I C 2.442 178.529 176.117 -0.051 0.000 1.085 13 I CA 1.621 62.872 61.300 -0.081 0.000 1.347 13 I CB -0.420 37.554 38.000 -0.042 0.000 1.044 13 I HN 0.277 nan 8.210 nan 0.000 0.408 14 K N 0.578 120.957 120.400 -0.035 0.000 2.097 14 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 14 K C 2.102 178.700 176.600 -0.004 0.000 1.049 14 K CA 1.225 57.506 56.287 -0.009 0.000 0.933 14 K CB -0.200 32.302 32.500 0.003 0.000 0.717 14 K HN 0.308 nan 8.250 nan 0.000 0.442 15 L N 0.809 122.009 121.223 -0.038 0.000 2.046 15 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 15 L C 2.337 179.237 176.870 0.050 0.000 1.077 15 L CA 1.137 55.971 54.840 -0.010 0.000 0.747 15 L CB -0.420 41.565 42.059 -0.124 0.000 0.896 15 L HN 0.173 nan 8.230 nan 0.000 0.432 16 L N -0.604 120.587 121.223 -0.053 0.000 2.046 16 L HA -0.212 4.128 4.340 -0.001 0.000 0.208 16 L C 2.511 179.482 176.870 0.169 0.000 1.077 16 L CA 1.331 56.152 54.840 -0.031 0.000 0.747 16 L CB -0.465 41.493 42.059 -0.168 0.000 0.896 16 L HN 0.264 nan 8.230 nan 0.000 0.432 17 E N -0.003 120.255 120.200 0.097 0.000 2.110 17 E HA -0.263 4.086 4.350 -0.001 0.000 0.193 17 E C 2.136 178.784 176.600 0.079 0.000 0.988 17 E CA 0.964 57.422 56.400 0.096 0.000 0.804 17 E CB -0.005 29.723 29.700 0.046 0.000 0.745 17 E HN 0.295 nan 8.360 nan 0.000 0.458 18 K N 0.367 120.805 120.400 0.063 0.000 2.103 18 K HA -0.183 4.137 4.320 -0.001 0.000 0.207 18 K C 1.014 177.572 176.600 -0.071 0.000 1.048 18 K CA 1.325 57.605 56.287 -0.011 0.000 0.930 18 K CB -0.046 32.438 32.500 -0.026 0.000 0.716 18 K HN 0.190 nan 8.250 nan 0.000 0.444 19 H N -1.408 117.696 119.070 0.057 0.000 2.555 19 H HA 0.174 4.729 4.556 -0.001 0.000 0.283 19 H C 0.748 176.093 175.328 0.028 0.000 1.037 19 H CA 0.680 56.775 56.048 0.078 0.000 1.169 19 H CB 0.623 30.482 29.762 0.161 0.000 1.375 19 H HN 0.527 nan 8.280 nan 0.000 0.582 20 G N -0.385 108.448 108.800 0.056 0.000 2.159 20 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.256 20 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.256 20 G C 0.002 174.811 174.900 -0.150 0.000 0.977 20 G CA -0.272 44.782 45.100 -0.076 0.000 0.652 20 G HN 0.270 nan 8.290 nan 0.000 0.531 21 F N 1.360 121.303 119.950 -0.011 0.000 2.384 21 F HA 0.635 5.162 4.527 -0.001 0.000 0.338 21 F C 0.845 176.637 175.800 -0.014 0.000 1.103 21 F CA 0.097 58.082 58.000 -0.024 0.000 1.157 21 F CB 1.559 40.534 39.000 -0.041 0.000 1.167 21 F HN 0.281 nan 8.300 nan 0.000 0.529 22 A N 3.357 126.280 122.820 0.172 0.000 2.260 22 A HA 0.701 5.020 4.320 -0.001 0.000 0.314 22 A C -0.967 176.702 177.584 0.142 0.000 1.257 22 A CA -0.555 51.552 52.037 0.116 0.000 0.871 22 A CB 0.442 19.492 19.000 0.084 0.000 1.166 22 A HN 0.534 nan 8.150 nan 0.000 0.522 23 V N 2.950 122.919 119.914 0.092 0.000 2.628 23 V HA 0.574 4.694 4.120 -0.001 0.000 0.306 23 V C -0.300 175.816 176.094 0.038 0.000 1.045 23 V CA -0.536 61.799 62.300 0.058 0.000 0.905 23 V CB 1.748 33.582 31.823 0.018 0.000 0.997 23 V HN 0.639 nan 8.190 nan 0.000 0.436 24 V N 4.449 124.378 119.914 0.025 0.000 2.588 24 V HA 0.531 4.650 4.120 -0.001 0.000 0.304 24 V C -0.177 175.905 176.094 -0.020 0.000 1.042 24 V CA -0.849 61.459 62.300 0.014 0.000 0.877 24 V CB 2.114 33.958 31.823 0.034 0.000 0.996 24 V HN 0.818 nan 8.190 nan 0.000 0.425 25 R N 2.031 122.518 120.500 -0.022 0.000 2.312 25 R HA 0.489 4.829 4.340 -0.001 0.000 0.311 25 R C 0.000 176.273 176.300 -0.046 0.000 1.004 25 R CA -0.323 55.753 56.100 -0.040 0.000 0.902 25 R CB 1.703 31.985 30.300 -0.029 0.000 1.073 25 R HN 0.674 nan 8.270 nan 0.000 0.457 26 S N 2.032 117.686 115.700 -0.076 0.000 2.481 26 S HA 0.263 4.733 4.470 -0.001 0.000 0.276 26 S C 0.223 174.788 174.600 -0.058 0.000 1.247 26 S CA -0.662 57.488 58.200 -0.083 0.000 1.053 26 S CB 0.536 63.643 63.200 -0.155 0.000 0.925 26 S HN 0.665 nan 8.310 nan 0.000 0.491 27 A N 4.054 126.852 122.820 -0.036 0.000 2.546 27 A HA 0.466 4.786 4.320 -0.001 0.000 0.243 27 A C 1.584 179.150 177.584 -0.029 0.000 1.063 27 A CA 0.321 52.343 52.037 -0.024 0.000 0.757 27 A CB -1.033 17.960 19.000 -0.011 0.000 0.991 27 A HN 2.153 nan 8.150 nan 0.000 0.503 28 G N 1.654 110.440 108.800 -0.022 0.000 2.180 28 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.263 28 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.263 28 G C 0.780 175.660 174.900 -0.035 0.000 0.989 28 G CA 0.950 46.038 45.100 -0.021 0.000 0.692 28 G HN 2.075 nan 8.290 nan 0.000 0.526 29 S N -1.658 114.011 115.700 -0.052 0.000 3.521 29 S HA -0.321 4.149 4.470 -0.001 0.000 0.328 29 S C 1.772 176.310 174.600 -0.102 0.000 1.165 29 S CA 2.121 60.273 58.200 -0.079 0.000 0.941 29 S CB -0.868 62.299 63.200 -0.054 0.000 0.951 29 S HN 1.371 nan 8.310 nan 0.000 0.539 30 K N 1.825 122.171 120.400 -0.091 0.000 1.984 30 K HA -0.285 4.035 4.320 -0.001 0.000 0.232 30 K C 1.738 178.267 176.600 -0.118 0.000 1.016 30 K CA 2.503 58.739 56.287 -0.084 0.000 1.010 30 K CB -0.138 32.321 32.500 -0.070 0.000 0.739 30 K HN 0.418 nan 8.250 nan 0.000 0.450 31 K N -1.206 119.061 120.400 -0.222 0.000 2.244 31 K HA 0.207 4.527 4.320 -0.001 0.000 0.200 31 K C 0.479 176.840 176.600 -0.398 0.000 1.052 31 K CA 0.501 56.610 56.287 -0.297 0.000 0.980 31 K CB 0.563 32.782 32.500 -0.468 0.000 0.838 31 K HN 0.224 nan 8.250 nan 0.000 0.481 32 V N 0.652 120.271 119.914 -0.491 0.000 3.202 32 V HA 0.183 4.302 4.120 -0.001 0.000 0.306 32 V C -0.428 175.507 176.094 -0.264 0.000 1.283 32 V CA -0.544 61.525 62.300 -0.385 0.000 1.065 32 V CB 2.408 33.908 31.823 -0.537 0.000 1.079 32 V HN -0.041 nan 8.190 nan 0.000 0.448 33 D N 1.068 121.360 120.400 -0.180 0.000 2.149 33 D HA 0.212 4.851 4.640 -0.001 0.000 0.206 33 D C 0.094 176.317 176.300 -0.127 0.000 0.967 33 D CA 1.482 55.408 54.000 -0.122 0.000 0.848 33 D CB 0.278 41.034 40.800 -0.073 0.000 0.998 33 D HN 0.382 nan 8.370 nan 0.000 0.474 34 L N -0.164 120.975 121.223 -0.140 0.000 2.424 34 L HA 0.508 4.847 4.340 -0.001 0.000 0.258 34 L C -0.982 175.799 176.870 -0.147 0.000 0.995 34 L CA -0.924 53.841 54.840 -0.125 0.000 0.821 34 L CB 3.164 45.165 42.059 -0.097 0.000 1.383 34 L HN -0.380 nan 8.230 nan 0.000 0.410 35 V N 0.951 120.793 119.914 -0.119 0.000 2.531 35 V HA 0.862 4.981 4.120 -0.001 0.000 0.301 35 V C -0.453 175.638 176.094 -0.006 0.000 1.034 35 V CA -0.420 61.809 62.300 -0.117 0.000 0.865 35 V CB 1.735 33.434 31.823 -0.207 0.000 0.995 35 V HN 0.861 nan 8.190 nan 0.000 0.424 36 A N 3.190 126.035 122.820 0.042 0.000 2.393 36 A HA 0.991 5.310 4.320 -0.001 0.000 0.306 36 A C -0.135 177.653 177.584 0.341 0.000 1.050 36 A CA -0.174 51.942 52.037 0.132 0.000 0.724 36 A CB 2.017 20.976 19.000 -0.069 0.000 1.248 36 A HN 1.216 nan 8.150 nan 0.000 0.424 37 G N 0.497 109.554 108.800 0.429 0.000 2.638 37 G HA2 0.486 4.445 3.960 -0.001 0.000 0.302 37 G HA3 0.486 4.445 3.960 -0.001 0.000 0.302 37 G C -0.424 174.509 174.900 0.055 0.000 1.365 37 G CA -0.360 44.922 45.100 0.304 0.000 0.987 37 G HN 0.939 nan 8.290 nan 0.000 0.495 38 N N 0.081 118.567 118.700 -0.356 0.000 2.197 38 N HA 0.290 5.029 4.740 -0.001 0.000 0.228 38 N C 1.239 176.516 175.510 -0.387 0.000 1.212 38 N CA 0.586 53.265 53.050 -0.618 0.000 0.883 38 N CB 0.940 38.559 38.487 -1.447 0.000 1.107 38 N HN 1.499 nan 8.380 nan 0.000 0.519 39 G N 1.523 110.138 108.800 -0.307 0.000 2.284 39 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.216 39 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.216 39 G C 0.856 175.612 174.900 -0.239 0.000 1.009 39 G CA 0.564 45.539 45.100 -0.207 0.000 0.625 39 G HN 0.629 nan 8.290 nan 0.000 0.501 40 K N -0.405 119.802 120.400 -0.322 0.000 2.504 40 K HA 0.473 4.792 4.320 -0.001 0.000 0.203 40 K C 0.781 177.192 176.600 -0.315 0.000 1.350 40 K CA 0.349 56.490 56.287 -0.243 0.000 0.953 40 K CB 0.652 33.061 32.500 -0.151 0.000 1.243 40 K HN 0.226 nan 8.250 nan 0.000 0.534 41 K N 0.498 120.671 120.400 -0.378 0.000 2.316 41 K HA 0.326 4.645 4.320 -0.001 0.000 0.251 41 K C -1.693 174.714 176.600 -0.322 0.000 0.934 41 K CA -0.918 55.241 56.287 -0.213 0.000 0.802 41 K CB 1.246 33.776 32.500 0.051 0.000 1.171 41 K HN -0.030 nan 8.250 nan 0.000 0.426 42 Y N 3.074 123.503 120.300 0.215 0.000 2.391 42 Y HA 0.415 4.964 4.550 -0.001 0.000 0.341 42 Y C -0.475 175.521 175.900 0.160 0.000 0.965 42 Y CA -0.837 57.412 58.100 0.248 0.000 1.067 42 Y CB 1.502 40.155 38.460 0.321 0.000 1.199 42 Y HN 0.246 nan 8.280 nan 0.000 0.450 43 L N 2.981 124.325 121.223 0.202 0.000 2.346 43 L HA 0.669 5.008 4.340 -0.001 0.000 0.276 43 L C -1.007 175.865 176.870 0.003 0.000 1.006 43 L CA -0.697 54.164 54.840 0.034 0.000 0.817 43 L CB 1.767 43.726 42.059 -0.167 0.000 1.272 43 L HN 0.620 nan 8.230 nan 0.000 0.421 44 C N 4.318 123.617 119.300 -0.001 0.000 2.293 44 C HA 0.635 5.095 4.460 -0.001 0.000 0.323 44 C C 0.127 175.086 174.990 -0.052 0.000 1.240 44 C CA -0.646 58.348 59.018 -0.039 0.000 1.497 44 C CB -0.087 27.695 27.740 0.071 0.000 2.171 44 C HN 0.535 nan 8.230 nan 0.000 0.465 45 I N 2.905 123.420 120.570 -0.093 0.000 2.474 45 I HA 0.413 4.582 4.170 -0.001 0.000 0.294 45 I C -0.126 175.942 176.117 -0.082 0.000 1.005 45 I CA -0.288 60.967 61.300 -0.076 0.000 1.113 45 I CB 1.422 39.375 38.000 -0.079 0.000 1.289 45 I HN 0.450 nan 8.210 nan 0.000 0.436 46 E N 5.047 125.209 120.200 -0.064 0.000 2.158 46 E HA 0.444 4.793 4.350 -0.001 0.000 0.271 46 E C -1.128 175.447 176.600 -0.041 0.000 0.911 46 E CA -0.558 55.803 56.400 -0.064 0.000 0.767 46 E CB 2.520 32.176 29.700 -0.072 0.000 1.120 46 E HN 0.234 nan 8.360 nan 0.000 0.405 47 V N 4.327 124.230 119.914 -0.017 0.000 2.435 47 V HA 0.424 4.543 4.120 -0.001 0.000 0.290 47 V C 0.166 176.264 176.094 0.006 0.000 1.030 47 V CA -0.694 61.623 62.300 0.028 0.000 0.881 47 V CB 1.481 33.347 31.823 0.072 0.000 0.983 47 V HN 0.397 nan 8.190 nan 0.000 0.445 48 K N 2.912 123.287 120.400 -0.041 0.000 2.435 48 K HA 0.804 5.124 4.320 -0.001 0.000 0.251 48 K C -1.415 175.058 176.600 -0.212 0.000 0.954 48 K CA -0.767 55.459 56.287 -0.101 0.000 0.820 48 K CB 2.993 35.392 32.500 -0.167 0.000 1.292 48 K HN 0.438 nan 8.250 nan 0.000 0.436 49 V N 0.330 120.132 119.914 -0.187 0.000 2.808 49 V HA 0.668 4.787 4.120 -0.001 0.000 0.308 49 V C -1.390 174.581 176.094 -0.205 0.000 1.099 49 V CA -0.140 61.986 62.300 -0.291 0.000 0.920 49 V CB 2.123 33.795 31.823 -0.252 0.000 1.014 49 V HN 0.910 nan 8.190 nan 0.000 0.425 50 T N 4.362 118.755 114.554 -0.268 0.000 2.853 50 T HA 0.415 4.764 4.350 -0.001 0.000 0.311 50 T C 0.223 174.878 174.700 -0.075 0.000 1.307 50 T CA 0.069 62.083 62.100 -0.143 0.000 1.019 50 T CB 1.925 70.707 68.868 -0.142 0.000 1.264 50 T HN 0.947 nan 8.240 nan 0.000 0.497 51 K N 1.586 121.977 120.400 -0.015 0.000 2.367 51 K HA 0.351 4.670 4.320 -0.001 0.000 0.194 51 K C 0.388 177.031 176.600 0.072 0.000 1.027 51 K CA -0.284 56.014 56.287 0.018 0.000 1.075 51 K CB 0.354 32.859 32.500 0.009 0.000 0.845 51 K HN 0.295 nan 8.250 nan 0.000 0.529 52 K N 1.769 122.222 120.400 0.089 0.000 2.107 52 K HA 0.035 4.355 4.320 -0.001 0.000 0.251 52 K C -0.187 176.568 176.600 0.259 0.000 1.012 52 K CA -0.072 56.302 56.287 0.145 0.000 0.920 52 K CB 0.764 33.296 32.500 0.054 0.000 1.033 52 K HN 0.138 nan 8.250 nan 0.000 0.478 53 D N -0.443 120.129 120.400 0.286 0.000 2.319 53 D HA -0.040 4.599 4.640 -0.001 0.000 0.230 53 D C 0.056 176.499 176.300 0.239 0.000 1.094 53 D CA 0.139 54.245 54.000 0.178 0.000 0.856 53 D CB -0.044 40.800 40.800 0.074 0.000 0.915 53 D HN 0.539 nan 8.370 nan 0.000 0.517 54 H N -1.904 117.298 119.070 0.220 0.000 3.014 54 H HA 0.614 5.170 4.556 -0.000 0.000 0.337 54 H C -1.978 173.563 175.328 0.354 0.000 1.320 54 H CA -1.469 54.725 56.048 0.243 0.000 1.128 54 H CB 0.811 30.625 29.762 0.087 0.000 1.862 54 H HN 0.022 nan 8.280 nan 0.000 0.536 55 L N 1.685 123.056 121.223 0.247 0.000 2.505 55 L HA 0.445 4.784 4.340 -0.001 0.000 0.266 55 L C -2.000 175.019 176.870 0.249 0.000 0.954 55 L CA -0.526 54.422 54.840 0.180 0.000 0.852 55 L CB 1.553 43.690 42.059 0.130 0.000 1.282 55 L HN 0.572 nan 8.230 nan 0.000 0.403 56 Y N 3.979 124.361 120.300 0.138 0.000 2.308 56 Y HA 0.636 5.186 4.550 -0.001 0.000 0.329 56 Y C 0.022 176.034 175.900 0.187 0.000 1.111 56 Y CA -0.602 57.610 58.100 0.187 0.000 1.179 56 Y CB 1.711 40.238 38.460 0.112 0.000 1.201 56 Y HN 0.324 nan 8.280 nan 0.000 0.483 57 V N 3.321 123.474 119.914 0.399 0.000 2.376 57 V HA 0.498 4.618 4.120 -0.001 0.000 0.287 57 V C 0.548 176.795 176.094 0.256 0.000 1.015 57 V CA -1.207 61.269 62.300 0.293 0.000 0.834 57 V CB 1.205 33.215 31.823 0.312 0.000 1.001 57 V HN 0.995 nan 8.190 nan 0.000 0.428 58 G N 2.593 111.495 108.800 0.171 0.000 2.559 58 G HA2 0.123 4.082 3.960 -0.001 0.000 0.235 58 G HA3 0.123 4.082 3.960 -0.001 0.000 0.235 58 G C 0.760 175.738 174.900 0.130 0.000 1.266 58 G CA -0.020 45.161 45.100 0.135 0.000 0.847 58 G HN 0.825 nan 8.290 nan 0.000 0.583 59 K N 0.619 121.087 120.400 0.114 0.000 2.057 59 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 59 K C 2.437 179.086 176.600 0.082 0.000 1.049 59 K CA 1.239 57.589 56.287 0.105 0.000 0.931 59 K CB -0.106 32.446 32.500 0.087 0.000 0.714 59 K HN 0.556 nan 8.250 nan 0.000 0.440 60 R N 0.633 121.172 120.500 0.065 0.000 2.070 60 R HA -0.157 4.182 4.340 -0.001 0.000 0.233 60 R C 1.552 177.880 176.300 0.048 0.000 1.137 60 R CA 2.177 58.306 56.100 0.050 0.000 0.945 60 R CB -0.236 30.086 30.300 0.037 0.000 0.845 60 R HN 0.251 nan 8.270 nan 0.000 0.430 61 D N 0.309 120.737 120.400 0.046 0.000 2.104 61 D HA -0.215 4.424 4.640 -0.001 0.000 0.194 61 D C 1.990 178.313 176.300 0.040 0.000 0.994 61 D CA 1.315 55.335 54.000 0.033 0.000 0.830 61 D CB -0.161 40.656 40.800 0.029 0.000 0.959 61 D HN 0.255 nan 8.370 nan 0.000 0.452 62 M N 0.386 120.025 119.600 0.065 0.000 2.108 62 M HA -0.065 4.414 4.480 -0.001 0.000 0.261 62 M C 2.439 178.779 176.300 0.066 0.000 1.066 62 M CA 1.323 56.666 55.300 0.072 0.000 1.107 62 M CB -1.512 31.159 32.600 0.118 0.000 1.356 62 M HN 0.044 nan 8.290 nan 0.000 0.406 63 G N -0.396 108.444 108.800 0.068 0.000 2.418 63 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 63 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 63 G C 1.770 176.710 174.900 0.067 0.000 1.158 63 G CA 1.009 46.148 45.100 0.065 0.000 0.771 63 G HN 0.446 nan 8.290 nan 0.000 0.545 64 R N -0.387 120.148 120.500 0.058 0.000 2.083 64 R HA -0.040 4.299 4.340 -0.001 0.000 0.237 64 R C 2.438 178.791 176.300 0.087 0.000 1.137 64 R CA 1.535 57.673 56.100 0.063 0.000 0.951 64 R CB -0.438 29.881 30.300 0.031 0.000 0.851 64 R HN 0.335 nan 8.270 nan 0.000 0.434 65 L N 0.982 122.240 121.223 0.058 0.000 2.017 65 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 65 L C 2.066 179.003 176.870 0.112 0.000 1.073 65 L CA 1.704 56.584 54.840 0.066 0.000 0.745 65 L CB -0.355 41.715 42.059 0.019 0.000 0.894 65 L HN 0.280 nan 8.230 nan 0.000 0.432 66 I N -0.519 120.103 120.570 0.086 0.000 2.226 66 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 66 I C 2.487 178.661 176.117 0.095 0.000 1.100 66 I CA 1.438 62.788 61.300 0.084 0.000 1.374 66 I CB -0.347 37.694 38.000 0.068 0.000 1.057 66 I HN 0.374 nan 8.210 nan 0.000 0.413 67 E N 1.411 121.672 120.200 0.102 0.000 2.031 67 E HA -0.289 4.060 4.350 -0.001 0.000 0.193 67 E C 2.084 178.752 176.600 0.113 0.000 0.994 67 E CA 1.729 58.186 56.400 0.094 0.000 0.800 67 E CB -0.490 29.266 29.700 0.095 0.000 0.752 67 E HN 0.395 nan 8.360 nan 0.000 0.447 68 F N 0.611 120.580 119.950 0.031 0.000 2.134 68 F HA -0.150 4.377 4.527 0.000 0.000 0.299 68 F C 2.306 178.149 175.800 0.072 0.000 1.097 68 F CA 1.799 59.823 58.000 0.040 0.000 1.264 68 F CB -0.457 38.545 39.000 0.003 0.000 1.001 68 F HN -0.003 nan 8.300 nan 0.000 0.479 69 S N 0.280 116.111 115.700 0.218 0.000 2.368 69 S HA -0.222 4.248 4.470 -0.001 0.000 0.225 69 S C 2.073 176.716 174.600 0.071 0.000 1.030 69 S CA 1.384 59.678 58.200 0.157 0.000 0.999 69 S CB -0.438 62.853 63.200 0.152 0.000 0.844 69 S HN 0.414 nan 8.310 nan 0.000 0.459 70 R N 1.129 121.653 120.500 0.040 0.000 2.075 70 R HA 0.028 4.367 4.340 -0.001 0.000 0.232 70 R C 2.536 178.815 176.300 -0.035 0.000 1.126 70 R CA 1.131 57.240 56.100 0.014 0.000 0.963 70 R CB -0.128 30.184 30.300 0.019 0.000 0.858 70 R HN 0.249 nan 8.270 nan 0.000 0.435 71 R N -0.624 119.825 120.500 -0.085 0.000 2.075 71 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 71 R C 2.056 178.243 176.300 -0.188 0.000 1.126 71 R CA 1.542 57.560 56.100 -0.137 0.000 0.963 71 R CB -0.312 29.891 30.300 -0.163 0.000 0.858 71 R HN 0.256 nan 8.270 nan 0.000 0.435 72 F N 0.090 119.775 119.950 -0.441 0.000 2.206 72 F HA 0.085 4.612 4.527 -0.001 0.000 0.298 72 F C 1.058 176.702 175.800 -0.261 0.000 1.090 72 F CA 1.845 59.587 58.000 -0.430 0.000 1.323 72 F CB 0.217 38.857 39.000 -0.600 0.000 1.028 72 F HN 0.289 nan 8.300 nan 0.000 0.492 73 G N 0.251 109.057 108.800 0.010 0.000 2.309 73 G HA2 0.090 4.049 3.960 -0.001 0.000 0.183 73 G HA3 0.090 4.049 3.960 -0.001 0.000 0.183 73 G C 0.035 175.050 174.900 0.191 0.000 1.063 73 G CA -0.175 44.914 45.100 -0.019 0.000 0.768 73 G HN 0.881 nan 8.290 nan 0.000 0.490 74 G N -0.964 108.023 108.800 0.312 0.000 2.605 74 G HA2 0.707 4.666 3.960 -0.001 0.000 0.296 74 G HA3 0.707 4.666 3.960 -0.001 0.000 0.296 74 G C -0.181 174.839 174.900 0.200 0.000 1.304 74 G CA -1.152 44.155 45.100 0.345 0.000 0.941 74 G HN 0.603 nan 8.290 nan 0.000 0.475 75 I N 2.547 123.215 120.570 0.162 0.000 2.452 75 I HA 0.192 4.361 4.170 -0.001 0.000 0.287 75 I C -1.721 174.435 176.117 0.065 0.000 1.079 75 I CA -1.546 59.809 61.300 0.093 0.000 1.387 75 I CB 1.585 39.621 38.000 0.060 0.000 1.404 75 I HN 0.150 nan 8.210 nan 0.000 0.522 76 P HA 0.117 nan 4.420 nan 0.000 0.276 76 P C -0.785 176.522 177.300 0.011 0.000 1.264 76 P CA 0.034 63.160 63.100 0.043 0.000 0.769 76 P CB 0.930 32.660 31.700 0.050 0.000 0.840 77 V N 5.546 125.457 119.914 -0.006 0.000 2.540 77 V HA 0.281 4.400 4.120 -0.001 0.000 0.302 77 V C 0.086 176.163 176.094 -0.028 0.000 1.035 77 V CA -0.873 61.421 62.300 -0.010 0.000 0.873 77 V CB 2.027 33.846 31.823 -0.007 0.000 0.992 77 V HN 0.370 nan 8.190 nan 0.000 0.428 78 L N 4.840 126.025 121.223 -0.064 0.000 2.265 78 L HA 0.846 5.186 4.340 -0.001 0.000 0.289 78 L C 0.257 177.078 176.870 -0.081 0.000 1.033 78 L CA -0.180 54.578 54.840 -0.136 0.000 0.814 78 L CB 0.966 42.828 42.059 -0.327 0.000 1.203 78 L HN 0.777 nan 8.230 nan 0.000 0.423 79 A N 5.690 128.485 122.820 -0.042 0.000 2.273 79 A HA 0.738 5.057 4.320 -0.001 0.000 0.315 79 A C -1.081 176.465 177.584 -0.062 0.000 1.256 79 A CA -0.496 51.503 52.037 -0.064 0.000 0.851 79 A CB 0.798 19.858 19.000 0.101 0.000 1.172 79 A HN 0.493 nan 8.150 nan 0.000 0.508 80 V N 2.764 122.540 119.914 -0.230 0.000 2.495 80 V HA 0.421 4.540 4.120 -0.001 0.000 0.298 80 V C 0.120 175.834 176.094 -0.633 0.000 1.031 80 V CA -0.728 61.309 62.300 -0.438 0.000 0.871 80 V CB 1.868 33.285 31.823 -0.677 0.000 0.988 80 V HN 0.867 nan 8.190 nan 0.000 0.432 81 K N 4.212 124.038 120.400 -0.956 0.000 2.347 81 K HA 0.452 4.771 4.320 -0.001 0.000 0.262 81 K C -1.188 174.972 176.600 -0.734 0.000 1.052 81 K CA -0.446 55.110 56.287 -1.219 0.000 0.946 81 K CB 0.334 31.746 32.500 -1.813 0.000 1.220 81 K HN 0.524 nan 8.250 nan 0.000 0.450 82 F N 5.802 125.525 119.950 -0.378 0.000 2.464 82 F HA 0.155 4.682 4.527 0.000 0.000 0.353 82 F C 0.525 176.199 175.800 -0.210 0.000 1.191 82 F CA -0.555 57.314 58.000 -0.218 0.000 1.147 82 F CB 0.293 39.216 39.000 -0.129 0.000 1.294 82 F HN 0.266 nan 8.300 nan 0.000 0.583 83 L N 4.805 125.979 121.223 -0.081 0.000 2.593 83 L HA -0.166 4.174 4.340 -0.001 0.000 0.287 83 L C 1.059 177.919 176.870 -0.017 0.000 1.243 83 L CA 0.611 55.402 54.840 -0.083 0.000 0.890 83 L CB -0.187 41.826 42.059 -0.076 0.000 1.134 83 L HN 0.804 nan 8.230 nan 0.000 0.502 84 N N 0.523 119.205 118.700 -0.030 0.000 2.909 84 N HA -0.179 4.560 4.740 -0.001 0.000 0.242 84 N C 0.346 175.857 175.510 0.003 0.000 0.975 84 N CA 0.467 53.512 53.050 -0.008 0.000 0.921 84 N CB -0.655 37.834 38.487 0.002 0.000 1.112 84 N HN 0.445 nan 8.380 nan 0.000 0.581 85 V N -1.874 118.043 119.914 0.005 0.000 3.177 85 V HA 0.504 4.623 4.120 -0.001 0.000 0.220 85 V C 0.941 177.049 176.094 0.022 0.000 1.395 85 V CA 0.825 63.136 62.300 0.018 0.000 1.317 85 V CB 1.049 32.890 31.823 0.030 0.000 1.148 85 V HN 0.607 nan 8.190 nan 0.000 0.499 86 G N -0.859 107.932 108.800 -0.015 0.000 2.353 86 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.615 86 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.615 86 G C -1.512 173.338 174.900 -0.083 0.000 1.280 86 G CA -0.631 44.445 45.100 -0.040 0.000 1.000 86 G HN 0.171 nan 8.290 nan 0.000 0.516 87 W N 0.694 121.982 121.300 -0.021 0.000 2.216 87 W HA 0.705 5.363 4.660 -0.003 0.000 0.326 87 W C 0.838 177.236 176.519 -0.202 0.000 1.319 87 W CA -0.059 57.168 57.345 -0.196 0.000 1.213 87 W CB 0.814 30.140 29.460 -0.222 0.000 1.171 87 W HN 0.331 nan 8.180 nan 0.000 0.557 88 R N 3.152 123.583 120.500 -0.115 0.000 2.538 88 R HA 0.401 4.740 4.340 -0.001 0.000 0.292 88 R C -1.610 174.519 176.300 -0.284 0.000 1.008 88 R CA -1.330 54.758 56.100 -0.020 0.000 0.896 88 R CB 1.098 31.544 30.300 0.244 0.000 1.187 88 R HN 0.367 nan 8.270 nan 0.000 0.440 89 F N 2.728 122.747 119.950 0.116 0.000 2.469 89 F HA 0.541 5.067 4.527 -0.001 0.000 0.332 89 F C 0.339 176.146 175.800 0.011 0.000 1.103 89 F CA -1.177 56.843 58.000 0.033 0.000 0.979 89 F CB 1.616 40.604 39.000 -0.020 0.000 1.137 89 F HN 0.259 nan 8.300 nan 0.000 0.463 90 I N 2.490 123.130 120.570 0.117 0.000 2.447 90 I HA 0.268 4.438 4.170 -0.001 0.000 0.287 90 I C -0.582 175.544 176.117 0.016 0.000 1.023 90 I CA -0.823 60.506 61.300 0.048 0.000 1.083 90 I CB 1.525 39.505 38.000 -0.033 0.000 1.245 90 I HN 0.665 nan 8.210 nan 0.000 0.434 91 E N 7.580 127.800 120.200 0.034 0.000 2.003 91 E HA 0.350 4.699 4.350 -0.001 0.000 0.279 91 E C -0.556 176.051 176.600 0.010 0.000 1.132 91 E CA -0.624 55.786 56.400 0.017 0.000 0.888 91 E CB 0.604 30.317 29.700 0.022 0.000 1.056 91 E HN 0.599 nan 8.360 nan 0.000 0.399 92 V N 2.946 122.856 119.914 -0.007 0.000 2.655 92 V HA 0.154 4.273 4.120 -0.001 0.000 0.300 92 V C 0.482 176.588 176.094 0.020 0.000 1.044 92 V CA -0.381 61.917 62.300 -0.003 0.000 1.095 92 V CB 0.891 32.706 31.823 -0.013 0.000 0.952 92 V HN 0.648 nan 8.190 nan 0.000 0.485 93 S N 3.512 119.226 115.700 0.024 0.000 2.624 93 S HA 0.400 4.869 4.470 -0.001 0.000 0.263 93 S C -1.567 173.061 174.600 0.048 0.000 1.287 93 S CA -0.768 57.454 58.200 0.037 0.000 0.990 93 S CB 0.603 63.829 63.200 0.043 0.000 0.950 93 S HN 0.682 nan 8.310 nan 0.000 0.561 94 P HA -0.001 nan 4.420 nan 0.000 0.222 94 P C -0.479 176.858 177.300 0.061 0.000 1.147 94 P CA 0.875 64.006 63.100 0.052 0.000 0.790 94 P CB -0.100 31.627 31.700 0.045 0.000 0.780 95 K N 0.684 121.126 120.400 0.070 0.000 2.430 95 K HA 0.049 4.369 4.320 -0.001 0.000 0.280 95 K C 0.149 176.808 176.600 0.098 0.000 1.063 95 K CA 0.606 56.944 56.287 0.085 0.000 1.071 95 K CB -0.712 31.851 32.500 0.105 0.000 0.899 95 K HN 0.175 nan 8.250 nan 0.000 0.473 96 I N 3.399 124.021 120.570 0.088 0.000 2.282 96 I HA 0.196 4.365 4.170 -0.001 0.000 0.290 96 I C 0.086 176.264 176.117 0.102 0.000 1.090 96 I CA -0.355 61.001 61.300 0.093 0.000 1.231 96 I CB 0.590 38.634 38.000 0.074 0.000 1.434 96 I HN 0.626 nan 8.210 nan 0.000 0.487 97 E N 5.345 125.625 120.200 0.135 0.000 2.442 97 E HA 0.396 4.745 4.350 -0.001 0.000 0.278 97 E C -1.111 175.599 176.600 0.183 0.000 1.082 97 E CA -0.759 55.722 56.400 0.134 0.000 0.861 97 E CB 1.373 31.144 29.700 0.118 0.000 1.462 97 E HN 0.058 nan 8.360 nan 0.000 0.458 98 K N 0.311 120.804 120.400 0.155 0.000 2.188 98 K HA 0.426 4.746 4.320 -0.001 0.000 0.246 98 K C -0.452 176.300 176.600 0.254 0.000 1.026 98 K CA 0.123 56.522 56.287 0.186 0.000 0.871 98 K CB 0.044 32.620 32.500 0.127 0.000 1.042 98 K HN 0.501 nan 8.250 nan 0.000 0.509 99 F N -1.372 118.609 119.950 0.052 0.000 2.767 99 F HA 0.105 4.631 4.527 -0.002 0.000 0.317 99 F C -1.640 174.027 175.800 -0.222 0.000 1.119 99 F CA -0.788 57.126 58.000 -0.144 0.000 0.971 99 F CB 0.830 39.700 39.000 -0.217 0.000 1.251 99 F HN 0.068 nan 8.300 nan 0.000 0.450 100 V N 5.270 125.061 119.914 -0.205 0.000 2.417 100 V HA 0.533 4.652 4.120 -0.001 0.000 0.291 100 V C -0.881 175.138 176.094 -0.126 0.000 1.024 100 V CA -0.538 61.631 62.300 -0.217 0.000 0.861 100 V CB 1.475 33.005 31.823 -0.487 0.000 0.985 100 V HN 0.492 nan 8.190 nan 0.000 0.436 101 F N 2.431 122.502 119.950 0.201 0.000 2.469 101 F HA 0.727 5.254 4.527 -0.001 0.000 0.332 101 F C 0.665 176.598 175.800 0.223 0.000 1.103 101 F CA -0.574 57.562 58.000 0.227 0.000 0.979 101 F CB 2.189 41.305 39.000 0.194 0.000 1.137 101 F HN 0.540 nan 8.300 nan 0.000 0.463 102 T N -1.047 113.657 114.554 0.250 0.000 2.940 102 T HA 0.428 4.777 4.350 -0.001 0.000 0.288 102 T C -2.170 172.367 174.700 -0.270 0.000 1.045 102 T CA -2.254 59.812 62.100 -0.058 0.000 1.018 102 T CB 2.211 71.034 68.868 -0.075 0.000 1.151 102 T HN 0.281 nan 8.240 nan 0.000 0.529 103 P HA -0.068 nan 4.420 nan 0.000 0.218 103 P C 1.442 178.651 177.300 -0.152 0.000 1.148 103 P CA 0.961 63.718 63.100 -0.572 0.000 0.822 103 P CB -0.148 31.166 31.700 -0.643 0.000 0.784 104 S N -0.364 115.264 115.700 -0.120 0.000 2.507 104 S HA -0.017 4.453 4.470 -0.001 0.000 0.235 104 S C 1.924 176.539 174.600 0.025 0.000 0.988 104 S CA 0.869 59.049 58.200 -0.033 0.000 0.944 104 S CB -0.630 62.548 63.200 -0.036 0.000 0.762 104 S HN 0.246 nan 8.310 nan 0.000 0.526 105 S N 0.604 116.340 115.700 0.060 0.000 2.470 105 S HA 0.205 4.675 4.470 -0.001 0.000 0.225 105 S C 1.095 175.792 174.600 0.162 0.000 1.006 105 S CA 0.260 58.542 58.200 0.137 0.000 0.934 105 S CB 0.192 63.533 63.200 0.236 0.000 0.778 105 S HN 0.575 nan 8.310 nan 0.000 0.517 106 G N 1.077 109.969 108.800 0.153 0.000 2.597 106 G HA2 0.623 4.583 3.960 -0.001 0.000 0.317 106 G HA3 0.623 4.583 3.960 -0.001 0.000 0.317 106 G C -0.457 174.530 174.900 0.145 0.000 1.230 106 G CA -0.572 44.623 45.100 0.159 0.000 0.996 106 G HN 0.254 nan 8.290 nan 0.000 0.490 107 V N -1.665 118.355 119.914 0.176 0.000 3.193 107 V HA 0.874 4.993 4.120 -0.001 0.000 0.320 107 V C 0.584 176.839 176.094 0.267 0.000 1.112 107 V CA -0.158 62.244 62.300 0.170 0.000 1.026 107 V CB 1.203 33.099 31.823 0.121 0.000 1.128 107 V HN 1.148 nan 8.190 nan 0.000 0.452 108 S N 0.879 116.704 115.700 0.209 0.000 2.645 108 S HA 0.320 4.790 4.470 -0.001 0.000 0.266 108 S C 0.848 175.541 174.600 0.155 0.000 1.258 108 S CA 0.053 58.406 58.200 0.255 0.000 0.990 108 S CB 1.048 64.340 63.200 0.153 0.000 0.967 108 S HN 1.155 nan 8.310 nan 0.000 0.556 109 L N 0.990 122.242 121.223 0.047 0.000 2.079 109 L HA -0.028 4.312 4.340 -0.001 0.000 0.210 109 L C 2.215 178.871 176.870 -0.356 0.000 1.081 109 L CA 2.002 56.545 54.840 -0.495 0.000 0.752 109 L CB -1.547 40.178 42.059 -0.557 0.000 0.896 109 L HN 0.835 nan 8.230 nan 0.000 0.433 110 E N -0.820 119.286 120.200 -0.157 0.000 2.058 110 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 110 E C 2.235 178.797 176.600 -0.063 0.000 0.997 110 E CA 1.696 58.048 56.400 -0.081 0.000 0.801 110 E CB -0.614 29.102 29.700 0.027 0.000 0.746 110 E HN 0.362 nan 8.360 nan 0.000 0.450 111 V N 0.732 120.629 119.914 -0.029 0.000 2.427 111 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 111 V C 2.195 178.266 176.094 -0.038 0.000 1.051 111 V CA 1.333 63.627 62.300 -0.010 0.000 1.048 111 V CB -0.443 31.396 31.823 0.028 0.000 0.666 111 V HN 0.221 nan 8.190 nan 0.000 0.456 112 L N -0.002 121.170 121.223 -0.086 0.000 2.043 112 L HA -0.172 4.167 4.340 -0.001 0.000 0.212 112 L C 2.060 178.854 176.870 -0.127 0.000 1.075 112 L CA 2.061 56.828 54.840 -0.123 0.000 0.752 112 L CB -0.504 41.388 42.059 -0.279 0.000 0.891 112 L HN 0.242 nan 8.230 nan 0.000 0.432 113 L N -0.485 120.643 121.223 -0.159 0.000 2.552 113 L HA 0.173 4.513 4.340 -0.001 0.000 0.227 113 L C 1.483 178.337 176.870 -0.027 0.000 1.146 113 L CA 0.536 55.325 54.840 -0.086 0.000 0.858 113 L CB -0.801 41.201 42.059 -0.094 0.000 0.969 113 L HN 0.591 nan 8.230 nan 0.000 0.451 114 G N 0.136 108.919 108.800 -0.027 0.000 2.160 114 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.244 114 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.244 114 G C 0.757 175.661 174.900 0.005 0.000 1.022 114 G CA 0.169 45.266 45.100 -0.005 0.000 0.741 114 G HN 0.193 nan 8.290 nan 0.000 0.508 115 I N 1.143 121.718 120.570 0.008 0.000 2.394 115 I HA -0.161 4.008 4.170 -0.001 0.000 0.251 115 I C 2.882 179.012 176.117 0.022 0.000 1.136 115 I CA 2.133 63.449 61.300 0.026 0.000 1.425 115 I CB -0.903 37.127 38.000 0.050 0.000 1.079 115 I HN 0.646 nan 8.210 nan 0.000 0.425 116 Q N 3.072 122.884 119.800 0.019 0.000 2.364 116 Q HA -0.191 4.149 4.340 -0.001 0.000 0.209 116 Q C 0.898 176.907 176.000 0.016 0.000 0.977 116 Q CA 1.308 57.123 55.803 0.020 0.000 0.885 116 Q CB -0.396 28.354 28.738 0.021 0.000 0.941 116 Q HN 0.711 nan 8.270 nan 0.000 0.464 117 K N -0.263 120.145 120.400 0.013 0.000 2.934 117 K HA 0.368 4.687 4.320 -0.001 0.000 0.210 117 K C -0.987 175.618 176.600 0.008 0.000 1.122 117 K CA -0.407 55.886 56.287 0.011 0.000 1.033 117 K CB 0.734 33.240 32.500 0.011 0.000 0.779 117 K HN -0.158 nan 8.250 nan 0.000 0.459 118 T N 1.209 115.768 114.554 0.009 0.000 2.949 118 T HA 0.282 4.632 4.350 -0.001 0.000 0.300 118 T C 0.994 175.697 174.700 0.005 0.000 0.988 118 T CA -0.726 61.377 62.100 0.005 0.000 0.993 118 T CB 1.514 70.385 68.868 0.006 0.000 0.984 118 T HN 0.123 nan 8.240 nan 0.000 0.442 119 L N 1.724 122.949 121.223 0.002 0.000 2.042 119 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 119 L C 1.314 178.184 176.870 -0.000 0.000 1.076 119 L CA 1.531 56.372 54.840 0.001 0.000 0.749 119 L CB -0.111 41.948 42.059 -0.001 0.000 0.893 119 L HN 0.814 nan 8.230 nan 0.000 0.432 120 E N 0.000 120.198 120.200 -0.004 0.000 2.725 120 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 120 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 120 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 120 E HN 0.000 nan 8.360 nan 0.000 0.440