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 1afc_1_F DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GYFLRILPDG TVDGTKDRSD QHIQLQLAAE SIGEVYIKST DATA SEQUENCE ETGQFLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKHWFV DATA SEQUENCE GLKKNGRSKL GPRTHFGQKA ILFLPLP 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.611 176.600 0.019 0.000 0.988 10 K CA 0.000 56.297 56.287 0.017 0.000 0.838 10 K CB 0.000 32.510 32.500 0.016 0.000 1.064 11 P HA 0.611 nan 4.420 nan 0.000 0.272 11 P C -0.805 176.506 177.300 0.018 0.000 1.254 11 P CA -0.284 62.819 63.100 0.006 0.000 0.795 11 P CB 0.463 32.158 31.700 -0.009 0.000 1.022 12 K N -1.095 119.319 120.400 0.023 0.000 2.556 12 K HA 0.549 4.869 4.320 -0.000 0.000 0.289 12 K C -1.341 175.296 176.600 0.061 0.000 1.040 12 K CA -0.696 55.621 56.287 0.050 0.000 0.894 12 K CB 0.828 33.371 32.500 0.072 0.000 1.547 12 K HN 0.162 nan 8.250 nan 0.000 0.417 13 L N 1.463 122.756 121.223 0.118 0.000 2.365 13 L HA 0.443 4.783 4.340 -0.000 0.000 0.273 13 L C -0.968 176.090 176.870 0.313 0.000 1.000 13 L CA -0.719 54.235 54.840 0.192 0.000 0.819 13 L CB 1.085 43.278 42.059 0.224 0.000 1.284 13 L HN 0.350 nan 8.230 nan 0.000 0.418 14 L N 3.787 125.230 121.223 0.367 0.000 2.264 14 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 14 L C -0.714 176.496 176.870 0.567 0.000 1.039 14 L CA -0.379 54.731 54.840 0.451 0.000 0.829 14 L CB 0.383 42.657 42.059 0.358 0.000 1.211 14 L HN 0.438 nan 8.230 nan 0.000 0.427 15 Y N 3.865 124.350 120.300 0.309 0.000 2.365 15 Y HA 0.262 4.812 4.550 -0.000 0.000 0.340 15 Y C 0.104 175.967 175.900 -0.062 0.000 1.016 15 Y CA -0.287 57.804 58.100 -0.016 0.000 1.196 15 Y CB 0.962 39.361 38.460 -0.101 0.000 1.167 15 Y HN 0.661 nan 8.280 nan 0.000 0.509 16 C N 7.110 125.902 119.300 -0.846 0.000 2.265 16 C HA 0.267 4.727 4.460 -0.000 0.000 0.332 16 C C 1.704 176.138 174.990 -0.928 0.000 1.248 16 C CA 0.244 58.624 59.018 -1.063 0.000 1.727 16 C CB -1.084 25.911 27.740 -1.243 0.000 2.348 16 C HN 1.073 nan 8.230 nan 0.000 0.519 17 S N 5.192 120.543 115.700 -0.581 0.000 2.462 17 S HA -0.168 4.302 4.470 -0.000 0.000 0.243 17 S C 1.412 175.790 174.600 -0.371 0.000 1.003 17 S CA 1.464 59.442 58.200 -0.369 0.000 0.970 17 S CB -0.481 62.552 63.200 -0.278 0.000 0.762 17 S HN 0.900 nan 8.310 nan 0.000 0.510 18 N N 2.422 120.882 118.700 -0.399 0.000 2.003 18 N HA -0.015 4.725 4.740 -0.000 0.000 0.179 18 N C 1.583 176.972 175.510 -0.202 0.000 1.136 18 N CA 1.664 54.563 53.050 -0.251 0.000 0.960 18 N CB -1.245 37.120 38.487 -0.203 0.000 0.992 18 N HN 0.458 nan 8.380 nan 0.000 0.425 19 G N -1.505 107.245 108.800 -0.084 0.000 3.094 19 G HA2 0.244 4.204 3.960 -0.000 0.000 0.208 19 G HA3 0.244 4.204 3.960 -0.000 0.000 0.208 19 G C 0.638 175.226 174.900 -0.520 0.000 1.189 19 G CA 0.568 45.522 45.100 -0.244 0.000 0.856 19 G HN 0.862 nan 8.290 nan 0.000 0.510 20 G N -1.163 107.328 108.800 -0.515 0.000 2.256 20 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.272 20 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.272 20 G C -0.181 174.301 174.900 -0.697 0.000 1.076 20 G CA -0.094 44.629 45.100 -0.627 0.000 0.882 20 G HN 0.428 nan 8.290 nan 0.000 0.497 21 Y N -1.215 118.787 120.300 -0.496 0.000 2.420 21 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 21 Y C 0.598 176.393 175.900 -0.176 0.000 1.094 21 Y CA -1.262 56.699 58.100 -0.232 0.000 1.126 21 Y CB 1.162 39.550 38.460 -0.119 0.000 1.217 21 Y HN 0.123 nan 8.280 nan 0.000 0.462 22 F N 2.570 122.621 119.950 0.168 0.000 2.420 22 F HA 0.353 4.880 4.527 -0.000 0.000 0.342 22 F C -0.172 175.730 175.800 0.170 0.000 1.113 22 F CA -0.963 57.131 58.000 0.156 0.000 1.059 22 F CB 0.974 40.061 39.000 0.144 0.000 1.128 22 F HN 0.231 nan 8.300 nan 0.000 0.475 23 L N 4.841 126.303 121.223 0.398 0.000 2.559 23 L HA 0.127 4.467 4.340 -0.000 0.000 0.274 23 L C 0.036 176.990 176.870 0.140 0.000 1.205 23 L CA 0.758 55.743 54.840 0.241 0.000 0.907 23 L CB -0.052 42.100 42.059 0.157 0.000 1.153 23 L HN 0.595 nan 8.230 nan 0.000 0.490 24 R N 5.211 125.765 120.500 0.089 0.000 2.803 24 R HA 0.650 4.990 4.340 -0.000 0.000 0.276 24 R C -1.136 175.171 176.300 0.011 0.000 0.978 24 R CA -0.852 55.289 56.100 0.068 0.000 0.939 24 R CB 1.524 31.872 30.300 0.081 0.000 1.179 24 R HN 0.646 nan 8.270 nan 0.000 0.472 25 I N 5.007 125.570 120.570 -0.012 0.000 2.641 25 I HA 0.146 4.316 4.170 -0.000 0.000 0.275 25 I C -0.755 175.266 176.117 -0.160 0.000 1.129 25 I CA -0.769 60.493 61.300 -0.062 0.000 1.094 25 I CB 1.035 38.998 38.000 -0.060 0.000 1.232 25 I HN 0.224 nan 8.210 nan 0.000 0.503 26 L N 6.542 127.655 121.223 -0.182 0.000 2.476 26 L HA 0.260 4.600 4.340 -0.000 0.000 0.264 26 L C -1.168 175.558 176.870 -0.238 0.000 1.224 26 L CA -1.908 52.733 54.840 -0.332 0.000 0.821 26 L CB -0.597 41.348 42.059 -0.189 0.000 1.101 26 L HN 0.195 nan 8.230 nan 0.000 0.488 27 P HA -0.080 nan 4.420 nan 0.000 0.230 27 P C 0.433 177.697 177.300 -0.059 0.000 1.158 27 P CA 0.776 63.799 63.100 -0.128 0.000 0.769 27 P CB 0.095 31.737 31.700 -0.098 0.000 0.807 28 D N -1.406 118.963 120.400 -0.052 0.000 2.328 28 D HA 0.110 4.750 4.640 -0.000 0.000 0.221 28 D C 1.380 177.682 176.300 0.003 0.000 1.072 28 D CA 0.318 54.307 54.000 -0.018 0.000 0.850 28 D CB -0.769 40.021 40.800 -0.017 0.000 0.922 28 D HN 0.179 nan 8.370 nan 0.000 0.516 29 G N -0.302 108.501 108.800 0.005 0.000 2.176 29 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 29 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 29 G C 0.336 175.265 174.900 0.049 0.000 0.986 29 G CA 0.234 45.368 45.100 0.057 0.000 0.643 29 G HN 0.522 nan 8.290 nan 0.000 0.522 30 T N 0.308 114.865 114.554 0.006 0.000 2.897 30 T HA 0.566 4.916 4.350 -0.000 0.000 0.294 30 T C 0.148 174.845 174.700 -0.005 0.000 1.004 30 T CA -0.346 61.758 62.100 0.007 0.000 1.106 30 T CB 2.835 71.698 68.868 -0.009 0.000 0.949 30 T HN 0.585 nan 8.240 nan 0.000 0.520 31 V N 4.359 124.276 119.914 0.005 0.000 2.384 31 V HA 0.600 4.720 4.120 -0.000 0.000 0.287 31 V C -0.555 175.528 176.094 -0.018 0.000 1.020 31 V CA -0.665 61.629 62.300 -0.010 0.000 0.850 31 V CB 1.161 32.977 31.823 -0.012 0.000 0.987 31 V HN 1.149 nan 8.190 nan 0.000 0.436 32 D N 3.064 123.453 120.400 -0.017 0.000 2.692 32 D HA 0.546 5.186 4.640 -0.000 0.000 0.303 32 D C -0.086 176.197 176.300 -0.029 0.000 1.278 32 D CA -0.323 53.649 54.000 -0.047 0.000 0.852 32 D CB 1.475 42.238 40.800 -0.061 0.000 1.375 32 D HN 0.613 nan 8.370 nan 0.000 0.453 33 G N -1.767 106.951 108.800 -0.137 0.000 2.511 33 G HA2 0.601 4.561 3.960 -0.000 0.000 0.316 33 G HA3 0.601 4.561 3.960 -0.000 0.000 0.316 33 G C -0.883 174.070 174.900 0.088 0.000 1.210 33 G CA -0.331 44.734 45.100 -0.058 0.000 0.969 33 G HN 0.840 nan 8.290 nan 0.000 0.492 34 T N -1.659 113.139 114.554 0.407 0.000 3.393 34 T HA 0.335 4.685 4.350 -0.000 0.000 0.359 34 T C -0.332 174.658 174.700 0.484 0.000 1.380 34 T CA -0.720 61.626 62.100 0.411 0.000 1.132 34 T CB 1.253 70.254 68.868 0.221 0.000 1.284 34 T HN 0.448 nan 8.240 nan 0.000 0.477 35 K N 2.508 123.105 120.400 0.328 0.000 2.577 35 K HA 0.240 4.560 4.320 -0.000 0.000 0.210 35 K C -0.263 176.509 176.600 0.286 0.000 1.048 35 K CA -0.395 56.055 56.287 0.271 0.000 1.188 35 K CB 0.111 32.615 32.500 0.006 0.000 0.910 35 K HN 0.479 nan 8.250 nan 0.000 0.483 36 D N 1.229 121.749 120.400 0.200 0.000 2.443 36 D HA 0.069 4.709 4.640 -0.000 0.000 0.221 36 D C 0.476 176.733 176.300 -0.071 0.000 1.097 36 D CA -0.573 53.474 54.000 0.079 0.000 0.865 36 D CB 0.747 41.575 40.800 0.047 0.000 1.034 36 D HN -0.070 nan 8.370 nan 0.000 0.511 37 R N 2.366 122.812 120.500 -0.089 0.000 2.455 37 R HA -0.094 4.246 4.340 -0.000 0.000 0.211 37 R C 0.863 177.018 176.300 -0.242 0.000 1.143 37 R CA 0.736 56.635 56.100 -0.336 0.000 1.110 37 R CB -0.093 30.164 30.300 -0.071 0.000 0.819 37 R HN 0.309 nan 8.270 nan 0.000 0.485 38 S N -1.221 114.379 115.700 -0.168 0.000 2.632 38 S HA 0.045 4.515 4.470 -0.000 0.000 0.237 38 S C 0.031 174.548 174.600 -0.137 0.000 1.037 38 S CA -0.580 57.542 58.200 -0.130 0.000 1.009 38 S CB 0.335 63.489 63.200 -0.077 0.000 0.974 38 S HN 0.256 nan 8.310 nan 0.000 0.544 39 D N 1.743 122.059 120.400 -0.141 0.000 2.533 39 D HA 0.095 4.735 4.640 -0.000 0.000 0.236 39 D C 1.342 177.522 176.300 -0.199 0.000 1.137 39 D CA 0.889 54.804 54.000 -0.141 0.000 0.867 39 D CB 1.263 42.021 40.800 -0.070 0.000 1.170 39 D HN 0.599 nan 8.370 nan 0.000 0.474 40 Q N 3.326 122.937 119.800 -0.314 0.000 2.437 40 Q HA -0.154 4.186 4.340 -0.000 0.000 0.210 40 Q C 1.350 177.180 176.000 -0.284 0.000 0.972 40 Q CA 1.221 56.840 55.803 -0.307 0.000 0.903 40 Q CB -0.405 28.113 28.738 -0.367 0.000 0.967 40 Q HN 0.546 nan 8.270 nan 0.000 0.486 41 H N -0.366 118.678 119.070 -0.045 0.000 2.539 41 H HA 0.196 4.752 4.556 -0.000 0.000 0.267 41 H C 1.717 177.019 175.328 -0.043 0.000 0.982 41 H CA 0.460 56.485 56.048 -0.039 0.000 1.146 41 H CB 0.170 29.918 29.762 -0.023 0.000 1.382 41 H HN 0.813 nan 8.280 nan 0.000 0.577 42 I N -1.934 118.632 120.570 -0.007 0.000 3.956 42 I HA 0.177 4.347 4.170 -0.000 0.000 0.333 42 I C -0.392 175.708 176.117 -0.029 0.000 1.302 42 I CA -0.128 61.160 61.300 -0.020 0.000 1.122 42 I CB 0.231 38.167 38.000 -0.107 0.000 1.013 42 I HN -0.191 nan 8.210 nan 0.000 0.405 43 Q N 2.792 122.571 119.800 -0.036 0.000 2.472 43 Q HA 0.379 4.719 4.340 -0.000 0.000 0.227 43 Q C -1.009 174.976 176.000 -0.026 0.000 1.156 43 Q CA -0.095 55.690 55.803 -0.031 0.000 0.924 43 Q CB 0.876 29.591 28.738 -0.039 0.000 1.354 43 Q HN 0.268 nan 8.270 nan 0.000 0.525 44 L N 2.325 123.536 121.223 -0.020 0.000 2.305 44 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 44 L C 0.454 177.303 176.870 -0.036 0.000 1.085 44 L CA 0.264 55.079 54.840 -0.042 0.000 0.813 44 L CB 0.479 42.505 42.059 -0.055 0.000 1.157 44 L HN 0.576 nan 8.230 nan 0.000 0.436 45 Q N 4.569 124.337 119.800 -0.052 0.000 2.340 45 Q HA 0.565 4.905 4.340 -0.000 0.000 0.259 45 Q C -0.625 175.380 176.000 0.009 0.000 0.964 45 Q CA -0.535 55.254 55.803 -0.023 0.000 0.900 45 Q CB 0.811 29.528 28.738 -0.035 0.000 1.228 45 Q HN 0.650 nan 8.270 nan 0.000 0.449 46 L N 2.149 123.402 121.223 0.049 0.000 2.315 46 L HA 0.628 4.968 4.340 -0.000 0.000 0.283 46 L C 0.545 177.513 176.870 0.164 0.000 1.089 46 L CA -0.427 54.478 54.840 0.108 0.000 0.833 46 L CB 1.326 43.450 42.059 0.108 0.000 1.170 46 L HN 0.798 nan 8.230 nan 0.000 0.442 47 A N 3.483 126.464 122.820 0.269 0.000 2.287 47 A HA 0.801 5.121 4.320 -0.000 0.000 0.317 47 A C 0.097 177.911 177.584 0.382 0.000 1.220 47 A CA -0.531 51.685 52.037 0.300 0.000 0.835 47 A CB 1.063 20.239 19.000 0.293 0.000 1.180 47 A HN 0.736 nan 8.150 nan 0.000 0.500 48 A N 1.494 124.456 122.820 0.236 0.000 2.388 48 A HA 0.520 4.840 4.320 -0.000 0.000 0.257 48 A C 0.720 178.403 177.584 0.165 0.000 1.095 48 A CA -0.136 52.002 52.037 0.169 0.000 0.791 48 A CB 0.320 19.390 19.000 0.116 0.000 1.029 48 A HN 0.838 nan 8.150 nan 0.000 0.489 49 E N 0.160 120.397 120.200 0.062 0.000 2.490 49 E HA 0.332 4.682 4.350 -0.000 0.000 0.209 49 E C 0.020 176.633 176.600 0.021 0.000 0.971 49 E CA 0.993 57.419 56.400 0.043 0.000 0.988 49 E CB 0.614 30.233 29.700 -0.135 0.000 1.029 49 E HN 1.086 nan 8.360 nan 0.000 0.496 50 S N -0.465 115.244 115.700 0.015 0.000 2.407 50 S HA 0.321 4.791 4.470 -0.000 0.000 0.327 50 S C 0.362 174.965 174.600 0.006 0.000 0.655 50 S CA -0.113 58.093 58.200 0.009 0.000 0.734 50 S CB -1.708 61.486 63.200 -0.010 0.000 1.103 50 S HN 0.659 nan 8.310 nan 0.000 0.514 51 I N 0.756 121.337 120.570 0.018 0.000 3.074 51 I HA 0.321 4.491 4.170 -0.000 0.000 0.126 51 I C 1.993 178.118 176.117 0.013 0.000 0.925 51 I CA 2.018 63.328 61.300 0.018 0.000 2.772 51 I CB -1.780 36.225 38.000 0.010 0.000 0.858 51 I HN 2.723 nan 8.210 nan 0.000 0.349 52 G N 2.050 110.866 108.800 0.026 0.000 2.138 52 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.193 52 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.193 52 G C -0.224 174.689 174.900 0.022 0.000 0.998 52 G CA 0.187 45.303 45.100 0.026 0.000 0.668 52 G HN 1.778 nan 8.290 nan 0.000 0.516 53 E N 0.374 120.578 120.200 0.006 0.000 2.114 53 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 53 E C -0.007 176.568 176.600 -0.041 0.000 0.896 53 E CA -0.585 55.787 56.400 -0.046 0.000 0.750 53 E CB 2.378 32.007 29.700 -0.118 0.000 1.121 53 E HN 0.579 nan 8.360 nan 0.000 0.413 54 V N 0.498 120.433 119.914 0.035 0.000 2.823 54 V HA 0.532 4.652 4.120 -0.000 0.000 0.312 54 V C -0.902 175.280 176.094 0.147 0.000 1.072 54 V CA -1.103 61.268 62.300 0.118 0.000 0.937 54 V CB 0.872 32.858 31.823 0.271 0.000 1.013 54 V HN 0.454 nan 8.190 nan 0.000 0.430 55 Y N 1.945 122.378 120.300 0.222 0.000 2.387 55 Y HA 0.714 5.264 4.550 -0.000 0.000 0.330 55 Y C 0.211 176.229 175.900 0.197 0.000 1.133 55 Y CA -0.830 57.439 58.100 0.283 0.000 1.152 55 Y CB 1.958 40.653 38.460 0.392 0.000 1.215 55 Y HN 0.528 nan 8.280 nan 0.000 0.466 56 I N 2.680 123.450 120.570 0.335 0.000 2.859 56 I HA 0.171 4.341 4.170 -0.000 0.000 0.296 56 I C -0.327 175.796 176.117 0.009 0.000 1.300 56 I CA -0.377 60.956 61.300 0.054 0.000 1.020 56 I CB 0.217 38.116 38.000 -0.168 0.000 1.823 56 I HN 0.433 nan 8.210 nan 0.000 0.599 57 K N 2.207 122.574 120.400 -0.054 0.000 2.436 57 K HA 0.159 4.479 4.320 -0.000 0.000 0.275 57 K C 0.362 176.812 176.600 -0.249 0.000 0.999 57 K CA 0.090 56.141 56.287 -0.394 0.000 0.980 57 K CB 0.708 32.908 32.500 -0.500 0.000 0.919 57 K HN 0.343 nan 8.250 nan 0.000 0.484 58 S N 2.857 118.397 115.700 -0.267 0.000 2.465 58 S HA 0.074 4.544 4.470 -0.000 0.000 0.279 58 S C 0.725 175.251 174.600 -0.124 0.000 1.201 58 S CA -0.619 57.493 58.200 -0.146 0.000 1.053 58 S CB 1.044 64.177 63.200 -0.113 0.000 0.953 58 S HN 0.728 nan 8.310 nan 0.000 0.488 59 T N 4.868 119.376 114.554 -0.077 0.000 2.821 59 T HA -0.068 4.281 4.350 -0.000 0.000 0.267 59 T C 1.581 176.256 174.700 -0.042 0.000 1.046 59 T CA 1.186 63.247 62.100 -0.064 0.000 1.139 59 T CB -0.106 68.734 68.868 -0.047 0.000 0.871 59 T HN 0.675 nan 8.240 nan 0.000 0.454 60 E N 1.442 121.640 120.200 -0.004 0.000 2.004 60 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 60 E C 2.794 179.400 176.600 0.010 0.000 0.985 60 E CA 1.737 58.153 56.400 0.026 0.000 0.832 60 E CB -1.223 28.546 29.700 0.115 0.000 0.787 60 E HN 0.609 nan 8.360 nan 0.000 0.466 61 T N -1.585 112.978 114.554 0.015 0.000 2.803 61 T HA -0.038 4.312 4.350 -0.000 0.000 0.269 61 T C 1.577 176.244 174.700 -0.055 0.000 1.052 61 T CA 1.788 63.876 62.100 -0.021 0.000 1.136 61 T CB -0.427 68.413 68.868 -0.047 0.000 0.864 61 T HN 0.490 nan 8.240 nan 0.000 0.467 62 G N 0.668 109.409 108.800 -0.099 0.000 2.136 62 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 62 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 62 G C -0.150 174.616 174.900 -0.223 0.000 0.989 62 G CA 0.300 45.300 45.100 -0.165 0.000 0.682 62 G HN 0.750 nan 8.290 nan 0.000 0.522 63 Q N -1.519 118.178 119.800 -0.172 0.000 2.222 63 Q HA 0.760 5.100 4.340 -0.000 0.000 0.211 63 Q C -0.525 175.334 176.000 -0.236 0.000 1.013 63 Q CA -0.432 55.306 55.803 -0.108 0.000 0.993 63 Q CB 0.634 29.356 28.738 -0.027 0.000 1.151 63 Q HN 0.200 nan 8.270 nan 0.000 0.544 64 F N 0.569 120.509 119.950 -0.016 0.000 2.507 64 F HA 0.339 4.866 4.527 -0.000 0.000 0.325 64 F C -0.502 175.270 175.800 -0.046 0.000 1.116 64 F CA -0.714 57.279 58.000 -0.011 0.000 0.930 64 F CB 1.145 40.154 39.000 0.015 0.000 1.146 64 F HN 0.284 nan 8.300 nan 0.000 0.447 65 L N 3.964 125.282 121.223 0.159 0.000 2.410 65 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 65 L C -0.220 176.700 176.870 0.083 0.000 1.144 65 L CA 0.059 54.892 54.840 -0.012 0.000 0.863 65 L CB 0.426 42.369 42.059 -0.193 0.000 1.140 65 L HN 0.815 nan 8.230 nan 0.000 0.463 66 A N 6.329 129.037 122.820 -0.186 0.000 2.437 66 A HA 0.749 5.069 4.320 -0.000 0.000 0.288 66 A C -0.946 176.603 177.584 -0.058 0.000 1.201 66 A CA -0.748 51.184 52.037 -0.176 0.000 0.795 66 A CB 1.897 20.433 19.000 -0.773 0.000 1.359 66 A HN 0.756 nan 8.150 nan 0.000 0.435 67 M N 2.378 122.075 119.600 0.163 0.000 2.035 67 M HA 0.302 4.782 4.480 -0.000 0.000 0.286 67 M C -1.068 175.501 176.300 0.448 0.000 0.907 67 M CA -0.660 54.837 55.300 0.329 0.000 0.935 67 M CB 0.888 33.750 32.600 0.438 0.000 1.557 67 M HN 0.916 nan 8.290 nan 0.000 0.426 68 D N 2.795 123.558 120.400 0.606 0.000 2.390 68 D HA -0.103 4.537 4.640 -0.000 0.000 0.236 68 D C 0.864 177.373 176.300 0.348 0.000 1.189 68 D CA 0.640 54.933 54.000 0.488 0.000 0.887 68 D CB 0.931 41.872 40.800 0.234 0.000 1.198 68 D HN 0.730 nan 8.370 nan 0.000 0.444 69 T N -0.334 114.405 114.554 0.308 0.000 3.003 69 T HA -0.208 4.142 4.350 -0.000 0.000 0.270 69 T C 0.648 175.483 174.700 0.224 0.000 1.153 69 T CA 1.668 63.944 62.100 0.293 0.000 1.089 69 T CB -0.331 68.666 68.868 0.215 0.000 0.838 69 T HN 0.464 nan 8.240 nan 0.000 0.562 70 D N -0.544 119.939 120.400 0.137 0.000 2.369 70 D HA 0.261 4.901 4.640 -0.000 0.000 0.211 70 D C 1.595 177.756 176.300 -0.232 0.000 1.077 70 D CA 0.736 54.761 54.000 0.041 0.000 0.842 70 D CB 0.432 41.236 40.800 0.006 0.000 0.947 70 D HN 0.581 nan 8.370 nan 0.000 0.509 71 G N 1.544 110.196 108.800 -0.247 0.000 2.179 71 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 71 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 71 G C 0.103 174.884 174.900 -0.198 0.000 0.990 71 G CA -0.009 44.747 45.100 -0.573 0.000 0.646 71 G HN 0.305 nan 8.290 nan 0.000 0.517 72 L N 1.593 122.790 121.223 -0.042 0.000 2.349 72 L HA 0.759 5.099 4.340 -0.000 0.000 0.275 72 L C 0.409 177.375 176.870 0.160 0.000 1.115 72 L CA -0.609 54.252 54.840 0.036 0.000 0.820 72 L CB 0.658 42.745 42.059 0.046 0.000 1.135 72 L HN 0.124 nan 8.230 nan 0.000 0.445 73 L N 6.333 127.629 121.223 0.123 0.000 2.350 73 L HA 0.487 4.827 4.340 -0.000 0.000 0.275 73 L C -0.717 176.271 176.870 0.197 0.000 1.099 73 L CA -0.071 54.850 54.840 0.134 0.000 0.808 73 L CB 0.984 43.065 42.059 0.037 0.000 1.149 73 L HN 0.700 nan 8.230 nan 0.000 0.442 74 Y N -0.079 120.262 120.300 0.069 0.000 2.609 74 Y HA 0.800 5.350 4.550 -0.000 0.000 0.336 74 Y C -0.243 175.697 175.900 0.067 0.000 1.129 74 Y CA -1.515 56.617 58.100 0.052 0.000 1.040 74 Y CB 1.111 39.605 38.460 0.056 0.000 1.310 74 Y HN 0.534 nan 8.280 nan 0.000 0.460 75 G N 0.971 109.876 108.800 0.176 0.000 2.356 75 G HA2 0.465 4.425 3.960 -0.000 0.000 0.298 75 G HA3 0.465 4.425 3.960 -0.000 0.000 0.298 75 G C -1.093 173.940 174.900 0.222 0.000 1.145 75 G CA -0.343 44.810 45.100 0.089 0.000 0.850 75 G HN 0.861 nan 8.290 nan 0.000 0.487 76 S N 0.756 116.556 115.700 0.166 0.000 2.566 76 S HA 0.359 4.829 4.470 -0.000 0.000 0.298 76 S C 0.497 175.238 174.600 0.235 0.000 1.083 76 S CA -0.739 57.614 58.200 0.256 0.000 0.978 76 S CB 1.811 65.166 63.200 0.257 0.000 1.073 76 S HN 0.537 nan 8.310 nan 0.000 0.491 77 Q N 1.828 121.747 119.800 0.198 0.000 2.222 77 Q HA 0.196 4.536 4.340 -0.000 0.000 0.206 77 Q C -0.511 175.605 176.000 0.194 0.000 0.877 77 Q CA -0.069 55.835 55.803 0.169 0.000 0.958 77 Q CB 0.086 28.888 28.738 0.106 0.000 1.075 77 Q HN 0.707 nan 8.270 nan 0.000 0.483 78 T N 0.904 115.583 114.554 0.210 0.000 3.170 78 T HA 0.299 4.649 4.350 -0.000 0.000 0.315 78 T C -3.001 171.665 174.700 -0.057 0.000 0.967 78 T CA -1.652 60.517 62.100 0.114 0.000 1.024 78 T CB 2.028 70.938 68.868 0.070 0.000 1.018 78 T HN -0.083 nan 8.240 nan 0.000 0.449 79 P HA 0.115 nan 4.420 nan 0.000 0.260 79 P C -0.665 176.448 177.300 -0.312 0.000 1.185 79 P CA 0.232 62.782 63.100 -0.917 0.000 0.763 79 P CB 0.316 31.418 31.700 -0.997 0.000 0.776 80 N N 0.974 119.556 118.700 -0.198 0.000 2.710 80 N HA 0.131 4.871 4.740 -0.000 0.000 0.257 80 N C 0.990 176.466 175.510 -0.057 0.000 1.327 80 N CA -0.112 52.895 53.050 -0.073 0.000 0.861 80 N CB 0.410 38.886 38.487 -0.019 0.000 1.532 80 N HN 0.182 nan 8.380 nan 0.000 0.499 81 E N 0.990 121.158 120.200 -0.054 0.000 2.217 81 E HA -0.291 4.059 4.350 -0.000 0.000 0.219 81 E C 0.790 177.317 176.600 -0.122 0.000 1.070 81 E CA 2.514 58.861 56.400 -0.089 0.000 0.889 81 E CB -1.305 28.350 29.700 -0.075 0.000 0.768 81 E HN 0.835 nan 8.360 nan 0.000 0.465 82 E N -1.305 118.860 120.200 -0.058 0.000 2.303 82 E HA 0.346 4.696 4.350 -0.000 0.000 0.211 82 E C 0.740 177.278 176.600 -0.103 0.000 1.223 82 E CA 0.089 56.446 56.400 -0.073 0.000 1.344 82 E CB -0.279 29.471 29.700 0.083 0.000 1.299 82 E HN 0.530 nan 8.360 nan 0.000 0.441 83 C N -0.040 119.182 119.300 -0.129 0.000 3.364 83 C HA 0.268 4.728 4.460 -0.000 0.000 0.340 83 C C 0.698 175.647 174.990 -0.069 0.000 1.336 83 C CA -0.364 58.654 59.018 0.001 0.000 1.778 83 C CB -0.085 27.656 27.740 0.003 0.000 2.398 83 C HN 0.429 nan 8.230 nan 0.000 0.667 84 L N 1.150 122.156 121.223 -0.361 0.000 2.312 84 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 84 L C -0.918 175.614 176.870 -0.563 0.000 1.070 84 L CA 0.067 54.655 54.840 -0.419 0.000 0.805 84 L CB 0.758 42.550 42.059 -0.446 0.000 1.174 84 L HN 0.087 nan 8.230 nan 0.000 0.434 85 F N 3.087 123.008 119.950 -0.048 0.000 2.507 85 F HA 0.467 4.994 4.527 -0.000 0.000 0.325 85 F C -0.262 175.575 175.800 0.061 0.000 1.116 85 F CA -0.722 57.314 58.000 0.059 0.000 0.930 85 F CB 1.397 40.505 39.000 0.181 0.000 1.146 85 F HN 0.127 nan 8.300 nan 0.000 0.447 86 L N 2.457 123.731 121.223 0.085 0.000 2.367 86 L HA 0.367 4.707 4.340 -0.000 0.000 0.275 86 L C 0.225 177.138 176.870 0.072 0.000 1.129 86 L CA -0.301 54.572 54.840 0.056 0.000 0.839 86 L CB 0.575 42.631 42.059 -0.005 0.000 1.133 86 L HN 0.644 nan 8.230 nan 0.000 0.453 87 E N 2.467 122.683 120.200 0.027 0.000 2.250 87 E HA 0.750 5.100 4.350 -0.000 0.000 0.269 87 E C -0.544 175.994 176.600 -0.104 0.000 1.018 87 E CA -0.767 55.540 56.400 -0.155 0.000 0.873 87 E CB 1.211 30.864 29.700 -0.079 0.000 1.134 87 E HN 0.614 nan 8.360 nan 0.000 0.403 88 R N 3.462 123.879 120.500 -0.138 0.000 2.605 88 R HA 0.280 4.620 4.340 -0.000 0.000 0.291 88 R C -0.797 175.499 176.300 -0.006 0.000 1.226 88 R CA -0.572 55.506 56.100 -0.035 0.000 0.981 88 R CB 0.013 30.320 30.300 0.011 0.000 1.215 88 R HN 0.719 nan 8.270 nan 0.000 0.428 89 L N 0.939 122.164 121.223 0.003 0.000 2.453 89 L HA 0.248 4.588 4.340 -0.000 0.000 0.283 89 L C 0.546 177.418 176.870 0.003 0.000 1.284 89 L CA 0.973 55.822 54.840 0.015 0.000 0.822 89 L CB 0.579 42.636 42.059 -0.004 0.000 1.081 89 L HN 0.839 nan 8.230 nan 0.000 0.562 90 E N -0.600 119.578 120.200 -0.036 0.000 2.421 90 E HA 0.230 4.580 4.350 -0.000 0.000 0.265 90 E C 0.664 177.201 176.600 -0.105 0.000 0.990 90 E CA 0.156 56.558 56.400 0.004 0.000 0.874 90 E CB 0.706 30.495 29.700 0.149 0.000 1.646 90 E HN 0.520 nan 8.360 nan 0.000 0.451 91 E N 0.733 120.938 120.200 0.008 0.000 2.049 91 E HA -0.271 4.079 4.350 -0.000 0.000 0.198 91 E C 1.374 177.997 176.600 0.038 0.000 1.007 91 E CA 2.627 59.029 56.400 0.004 0.000 0.809 91 E CB -1.149 28.593 29.700 0.070 0.000 0.749 91 E HN 0.516 nan 8.360 nan 0.000 0.450 92 N N -1.330 117.456 118.700 0.143 0.000 2.171 92 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 92 N C 0.544 176.260 175.510 0.343 0.000 1.021 92 N CA 1.168 54.361 53.050 0.238 0.000 0.854 92 N CB 0.318 39.004 38.487 0.332 0.000 0.994 92 N HN 0.608 nan 8.380 nan 0.000 0.426 93 H N -3.069 116.084 119.070 0.138 0.000 3.117 93 H HA -0.106 4.450 4.556 -0.000 0.000 0.220 93 H C -1.067 174.297 175.328 0.060 0.000 1.201 93 H CA -0.134 55.962 56.048 0.079 0.000 1.133 93 H CB -1.553 28.225 29.762 0.026 0.000 1.206 93 H HN 0.175 nan 8.280 nan 0.000 0.306 94 Y N 0.863 121.257 120.300 0.156 0.000 2.436 94 Y HA 0.402 4.952 4.550 -0.000 0.000 0.336 94 Y C 1.218 177.202 175.900 0.141 0.000 1.318 94 Y CA 0.199 58.392 58.100 0.154 0.000 1.493 94 Y CB 0.722 39.253 38.460 0.119 0.000 1.547 94 Y HN 0.152 nan 8.280 nan 0.000 0.549 95 N N -1.314 117.649 118.700 0.438 0.000 3.038 95 N HA 0.465 5.205 4.740 -0.000 0.000 0.307 95 N C -1.720 173.889 175.510 0.165 0.000 1.441 95 N CA -0.436 52.740 53.050 0.210 0.000 0.772 95 N CB 2.141 40.719 38.487 0.152 0.000 1.651 95 N HN 0.457 nan 8.380 nan 0.000 0.593 96 T N 0.908 115.397 114.554 -0.108 0.000 3.705 96 T HA 0.326 4.676 4.350 -0.000 0.000 0.342 96 T C -1.814 172.785 174.700 -0.168 0.000 1.043 96 T CA -0.378 61.768 62.100 0.077 0.000 1.071 96 T CB -0.216 68.833 68.868 0.302 0.000 1.124 96 T HN 0.250 nan 8.240 nan 0.000 0.467 97 Y N 4.282 124.768 120.300 0.310 0.000 2.434 97 Y HA 0.551 5.101 4.550 -0.000 0.000 0.341 97 Y C 0.498 176.634 175.900 0.393 0.000 0.965 97 Y CA -1.118 57.153 58.100 0.285 0.000 1.205 97 Y CB 0.710 39.237 38.460 0.111 0.000 1.121 97 Y HN 0.425 nan 8.280 nan 0.000 0.507 98 I N 3.217 123.968 120.570 0.301 0.000 2.315 98 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 98 I C 0.351 176.544 176.117 0.126 0.000 1.006 98 I CA -0.136 61.209 61.300 0.075 0.000 1.265 98 I CB 1.136 39.020 38.000 -0.193 0.000 1.387 98 I HN 0.541 nan 8.210 nan 0.000 0.475 99 S N 6.184 121.983 115.700 0.165 0.000 2.737 99 S HA -0.115 4.355 4.470 -0.000 0.000 0.315 99 S C 1.303 175.791 174.600 -0.186 0.000 1.236 99 S CA 0.280 58.425 58.200 -0.091 0.000 1.093 99 S CB 0.145 63.439 63.200 0.158 0.000 0.832 99 S HN 0.754 nan 8.310 nan 0.000 0.507 100 K N 5.327 125.536 120.400 -0.317 0.000 1.991 100 K HA -0.173 4.147 4.320 -0.000 0.000 0.212 100 K C 2.105 178.547 176.600 -0.263 0.000 1.049 100 K CA 2.088 58.227 56.287 -0.246 0.000 0.932 100 K CB -0.270 32.073 32.500 -0.262 0.000 0.717 100 K HN 0.654 nan 8.250 nan 0.000 0.441 101 K N -0.538 119.654 120.400 -0.346 0.000 2.020 101 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 101 K C 1.307 177.575 176.600 -0.553 0.000 1.050 101 K CA 1.809 57.833 56.287 -0.440 0.000 0.929 101 K CB -0.097 32.079 32.500 -0.539 0.000 0.714 101 K HN 0.385 nan 8.250 nan 0.000 0.443 102 H N -0.702 118.269 119.070 -0.165 0.000 2.567 102 H HA 0.198 4.754 4.556 -0.000 0.000 0.294 102 H C 1.157 176.333 175.328 -0.254 0.000 1.050 102 H CA 0.496 56.373 56.048 -0.285 0.000 1.168 102 H CB 0.278 29.868 29.762 -0.287 0.000 1.422 102 H HN 0.298 nan 8.280 nan 0.000 0.562 103 A N 0.700 123.416 122.820 -0.174 0.000 2.131 103 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 103 A C 2.039 179.516 177.584 -0.178 0.000 1.158 103 A CA 1.480 53.442 52.037 -0.126 0.000 0.665 103 A CB 0.014 18.939 19.000 -0.124 0.000 0.795 103 A HN 0.380 nan 8.150 nan 0.000 0.460 104 E N -0.554 119.495 120.200 -0.251 0.000 2.102 104 E HA -0.006 4.344 4.350 -0.000 0.000 0.190 104 E C 1.775 178.109 176.600 -0.442 0.000 0.971 104 E CA 0.906 57.108 56.400 -0.331 0.000 0.821 104 E CB -0.094 29.460 29.700 -0.244 0.000 0.777 104 E HN 0.448 nan 8.360 nan 0.000 0.460 105 K N -0.122 120.032 120.400 -0.410 0.000 2.360 105 K HA -0.031 4.289 4.320 -0.000 0.000 0.201 105 K C -0.337 176.093 176.600 -0.284 0.000 1.046 105 K CA 0.655 56.646 56.287 -0.494 0.000 0.945 105 K CB -0.261 31.596 32.500 -1.072 0.000 0.750 105 K HN 0.263 nan 8.250 nan 0.000 0.464 106 H N -2.664 116.317 119.070 -0.148 0.000 2.886 106 H HA -0.143 4.413 4.556 -0.000 0.000 0.294 106 H C -1.121 174.290 175.328 0.139 0.000 1.246 106 H CA -0.334 55.686 56.048 -0.046 0.000 1.142 106 H CB -0.970 28.832 29.762 0.067 0.000 1.358 106 H HN 0.158 nan 8.280 nan 0.000 0.406 107 W N 0.809 122.146 121.300 0.062 0.000 2.338 107 W HA 0.376 5.036 4.660 -0.000 0.000 0.307 107 W C 0.141 176.710 176.519 0.083 0.000 1.167 107 W CA -0.336 57.083 57.345 0.123 0.000 1.208 107 W CB -0.082 29.462 29.460 0.139 0.000 1.228 107 W HN 0.030 nan 8.180 nan 0.000 0.499 108 F N 0.800 120.966 119.950 0.359 0.000 2.452 108 F HA 0.523 5.050 4.527 -0.000 0.000 0.353 108 F C 0.343 176.289 175.800 0.244 0.000 1.089 108 F CA -1.077 57.102 58.000 0.297 0.000 1.080 108 F CB 0.295 39.428 39.000 0.221 0.000 1.399 108 F HN -0.296 nan 8.300 nan 0.000 0.492 109 V N 0.818 121.020 119.914 0.480 0.000 2.370 109 V HA 0.760 4.880 4.120 -0.000 0.000 0.279 109 V C 0.137 176.379 176.094 0.246 0.000 1.029 109 V CA -0.260 62.169 62.300 0.215 0.000 0.870 109 V CB 0.525 32.325 31.823 -0.038 0.000 0.984 109 V HN 0.852 nan 8.190 nan 0.000 0.451 110 G N 4.230 113.149 108.800 0.199 0.000 2.677 110 G HA2 0.731 4.691 3.960 -0.000 0.000 0.291 110 G HA3 0.731 4.691 3.960 -0.000 0.000 0.291 110 G C -1.863 173.126 174.900 0.147 0.000 1.435 110 G CA -0.710 44.545 45.100 0.259 0.000 0.826 110 G HN 0.546 nan 8.290 nan 0.000 0.491 111 L N 0.398 121.664 121.223 0.071 0.000 2.386 111 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 111 L C 0.067 176.878 176.870 -0.098 0.000 0.993 111 L CA -0.972 53.850 54.840 -0.031 0.000 0.819 111 L CB 2.518 44.559 42.059 -0.030 0.000 1.294 111 L HN 0.397 nan 8.230 nan 0.000 0.414 112 K N 0.874 121.206 120.400 -0.113 0.000 2.258 112 K HA 0.234 4.554 4.320 -0.000 0.000 0.264 112 K C 1.028 177.590 176.600 -0.063 0.000 1.007 112 K CA 0.048 56.278 56.287 -0.096 0.000 0.941 112 K CB 0.810 33.255 32.500 -0.093 0.000 0.966 112 K HN 0.643 nan 8.250 nan 0.000 0.480 113 K N 1.627 122.028 120.400 0.002 0.000 2.519 113 K HA -0.133 4.187 4.320 -0.000 0.000 0.196 113 K C 1.097 177.801 176.600 0.173 0.000 1.041 113 K CA 1.918 58.284 56.287 0.131 0.000 0.954 113 K CB -1.048 31.482 32.500 0.050 0.000 0.774 113 K HN 0.784 nan 8.250 nan 0.000 0.480 114 N N -1.414 117.292 118.700 0.011 0.000 2.467 114 N HA 0.149 4.889 4.740 -0.000 0.000 0.184 114 N C 1.398 176.814 175.510 -0.156 0.000 1.106 114 N CA 1.142 54.185 53.050 -0.011 0.000 0.892 114 N CB 0.408 38.876 38.487 -0.031 0.000 0.969 114 N HN 0.562 nan 8.380 nan 0.000 0.454 115 G N -0.397 108.122 108.800 -0.468 0.000 2.279 115 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.223 115 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.223 115 G C 0.086 174.719 174.900 -0.445 0.000 1.015 115 G CA -0.060 44.503 45.100 -0.894 0.000 0.621 115 G HN 0.479 nan 8.290 nan 0.000 0.506 116 R N 2.305 122.659 120.500 -0.243 0.000 2.370 116 R HA 0.421 4.761 4.340 -0.000 0.000 0.309 116 R C 1.252 177.475 176.300 -0.127 0.000 1.059 116 R CA 0.604 56.616 56.100 -0.146 0.000 0.981 116 R CB 0.235 30.476 30.300 -0.099 0.000 0.972 116 R HN 0.601 nan 8.270 nan 0.000 0.437 117 S N 3.490 119.135 115.700 -0.092 0.000 2.553 117 S HA -0.016 4.454 4.470 -0.000 0.000 0.271 117 S C 0.119 174.687 174.600 -0.054 0.000 1.362 117 S CA -0.130 58.039 58.200 -0.052 0.000 1.010 117 S CB 0.932 64.118 63.200 -0.024 0.000 0.865 117 S HN 0.526 nan 8.310 nan 0.000 0.543 118 K N 0.606 120.982 120.400 -0.039 0.000 2.185 118 K HA 0.395 4.715 4.320 -0.000 0.000 0.269 118 K C -0.370 176.183 176.600 -0.078 0.000 0.987 118 K CA -0.549 55.700 56.287 -0.064 0.000 0.865 118 K CB 0.801 33.259 32.500 -0.070 0.000 1.090 118 K HN 0.544 nan 8.250 nan 0.000 0.450 119 L N 2.273 123.428 121.223 -0.113 0.000 2.514 119 L HA -0.052 4.288 4.340 -0.000 0.000 0.280 119 L C 1.819 178.520 176.870 -0.281 0.000 1.223 119 L CA 0.187 54.919 54.840 -0.181 0.000 0.864 119 L CB 0.599 42.549 42.059 -0.182 0.000 1.118 119 L HN 0.969 nan 8.230 nan 0.000 0.494 120 G N 2.977 111.489 108.800 -0.481 0.000 2.491 120 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 120 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 120 G C -0.845 173.543 174.900 -0.854 0.000 1.180 120 G CA 0.546 45.223 45.100 -0.704 0.000 0.774 120 G HN 0.622 nan 8.290 nan 0.000 0.562 121 P HA -0.031 nan 4.420 nan 0.000 0.229 121 P C 1.299 178.561 177.300 -0.062 0.000 1.150 121 P CA 0.733 63.627 63.100 -0.344 0.000 0.765 121 P CB 0.098 31.712 31.700 -0.143 0.000 0.783 122 R N -0.833 119.589 120.500 -0.131 0.000 2.397 122 R HA 0.144 4.484 4.340 -0.000 0.000 0.241 122 R C 0.845 177.080 176.300 -0.108 0.000 0.914 122 R CA 0.408 56.470 56.100 -0.063 0.000 1.071 122 R CB 0.030 30.273 30.300 -0.096 0.000 1.116 122 R HN 0.284 nan 8.270 nan 0.000 0.524 123 T N -0.411 114.127 114.554 -0.027 0.000 2.944 123 T HA 0.447 4.797 4.350 -0.000 0.000 0.284 123 T C -0.135 174.669 174.700 0.172 0.000 1.010 123 T CA -0.599 61.470 62.100 -0.052 0.000 1.025 123 T CB 1.638 70.598 68.868 0.153 0.000 1.079 123 T HN 0.394 nan 8.240 nan 0.000 0.516 124 H N -0.629 118.478 119.070 0.063 0.000 3.114 124 H HA 0.244 4.800 4.556 -0.000 0.000 0.325 124 H C -1.615 173.619 175.328 -0.157 0.000 1.206 124 H CA -1.173 54.975 56.048 0.167 0.000 1.316 124 H CB 0.208 30.067 29.762 0.163 0.000 1.981 124 H HN 0.553 nan 8.280 nan 0.000 0.527 125 F N 2.513 122.576 119.950 0.187 0.000 2.539 125 F HA 0.266 4.793 4.527 -0.000 0.000 0.393 125 F C 1.284 177.097 175.800 0.021 0.000 1.032 125 F CA 2.523 60.525 58.000 0.003 0.000 1.120 125 F CB -0.082 38.999 39.000 0.136 0.000 1.014 125 F HN 0.998 nan 8.300 nan 0.000 0.546 126 G N 3.803 112.093 108.800 -0.850 0.000 2.485 126 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.181 126 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.181 126 G C -0.056 174.660 174.900 -0.306 0.000 0.999 126 G CA -0.406 44.421 45.100 -0.456 0.000 0.721 126 G HN 0.564 nan 8.290 nan 0.000 0.486 127 Q N 0.365 119.975 119.800 -0.317 0.000 2.256 127 Q HA 0.503 4.843 4.340 -0.000 0.000 0.232 127 Q C 0.683 176.487 176.000 -0.327 0.000 0.965 127 Q CA -0.497 55.143 55.803 -0.272 0.000 0.908 127 Q CB 0.939 29.488 28.738 -0.315 0.000 1.209 127 Q HN 0.295 nan 8.270 nan 0.000 0.489 128 K N 0.167 120.404 120.400 -0.272 0.000 2.459 128 K HA 0.059 4.379 4.320 -0.000 0.000 0.193 128 K C 1.480 177.884 176.600 -0.328 0.000 1.030 128 K CA 0.673 56.773 56.287 -0.310 0.000 1.026 128 K CB 0.082 32.426 32.500 -0.261 0.000 0.809 128 K HN 0.562 nan 8.250 nan 0.000 0.504 129 A N 2.129 124.782 122.820 -0.277 0.000 1.898 129 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 129 A C 2.133 179.613 177.584 -0.174 0.000 1.181 129 A CA 0.902 52.801 52.037 -0.231 0.000 0.620 129 A CB -0.459 18.430 19.000 -0.184 0.000 0.819 129 A HN 0.171 nan 8.150 nan 0.000 0.442 130 I N -0.279 120.153 120.570 -0.231 0.000 2.226 130 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 130 I C -0.017 176.124 176.117 0.040 0.000 1.100 130 I CA 0.305 61.488 61.300 -0.196 0.000 1.374 130 I CB -0.218 37.402 38.000 -0.633 0.000 1.057 130 I HN 0.140 nan 8.210 nan 0.000 0.413 131 L N 1.306 122.424 121.223 -0.175 0.000 2.361 131 L HA 0.201 4.541 4.340 -0.000 0.000 0.278 131 L C -0.458 176.350 176.870 -0.104 0.000 1.113 131 L CA 0.648 55.399 54.840 -0.147 0.000 0.849 131 L CB -0.196 41.512 42.059 -0.585 0.000 1.155 131 L HN -0.127 nan 8.230 nan 0.000 0.452 132 F N 3.847 123.967 119.950 0.284 0.000 2.598 132 F HA 0.670 5.197 4.527 -0.000 0.000 0.327 132 F C -0.285 175.869 175.800 0.590 0.000 1.057 132 F CA -0.963 57.280 58.000 0.405 0.000 0.957 132 F CB 1.856 41.066 39.000 0.350 0.000 1.278 132 F HN 0.147 nan 8.300 nan 0.000 0.484 133 L N 4.151 125.736 121.223 0.603 0.000 2.439 133 L HA 0.633 4.973 4.340 -0.000 0.000 0.270 133 L C -2.793 174.250 176.870 0.288 0.000 0.972 133 L CA -2.256 52.751 54.840 0.279 0.000 0.836 133 L CB 1.948 43.984 42.059 -0.037 0.000 1.255 133 L HN 0.159 nan 8.230 nan 0.000 0.404 134 P HA 0.335 nan 4.420 nan 0.000 0.280 134 P C -0.781 176.603 177.300 0.140 0.000 1.300 134 P CA 0.116 63.336 63.100 0.200 0.000 0.785 134 P CB 0.616 32.423 31.700 0.179 0.000 0.874 135 L N 5.741 127.064 121.223 0.166 0.000 2.693 135 L HA 0.733 5.073 4.340 -0.000 0.000 0.253 135 L C -2.194 174.734 176.870 0.095 0.000 1.155 135 L CA -2.168 52.741 54.840 0.115 0.000 1.026 135 L CB 1.091 43.237 42.059 0.146 0.000 1.817 135 L HN 0.166 nan 8.230 nan 0.000 0.556 136 P HA 0.000 nan 4.420 nan 0.000 0.216 136 P CA 0.000 63.125 63.100 0.041 0.000 0.800 136 P CB 0.000 31.717 31.700 0.028 0.000 0.726