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 1n9m_1_C DATA FIRST_RESID 13 DATA SEQUENCE AEAGITGTWY NQLGATFIVT AGADGALTGT YESAVGNAES RYVLTGRYDS DATA SEQUENCE APATDGSGTA LGWTVAWKNN YRNAHSATTW SGQYVGGAEA RINTQWLLTS DATA SEQUENCE GTTEANAWKS TLVGHDTFTK VKPSAAS 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 13 A HA 0.000 nan 4.320 nan 0.000 0.244 13 A C 0.000 177.539 177.584 -0.075 0.000 1.274 13 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 13 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 14 E N -0.080 120.082 120.200 -0.063 0.000 2.431 14 E HA 0.501 4.845 4.350 -0.010 0.000 0.200 14 E C 0.680 177.230 176.600 -0.083 0.000 0.995 14 E CA 0.596 56.954 56.400 -0.069 0.000 0.915 14 E CB 0.823 30.493 29.700 -0.049 0.000 0.930 14 E HN 0.660 nan 8.360 nan 0.000 0.496 15 A N -0.468 122.302 122.820 -0.083 0.000 2.504 15 A HA 0.776 5.090 4.320 -0.010 0.000 0.285 15 A C 0.478 177.998 177.584 -0.106 0.000 1.261 15 A CA -0.062 51.926 52.037 -0.081 0.000 0.741 15 A CB 0.872 19.846 19.000 -0.043 0.000 1.327 15 A HN 0.160 nan 8.150 nan 0.000 0.441 16 G N -0.729 108.027 108.800 -0.074 0.000 2.596 16 G HA2 -0.211 3.743 3.960 -0.010 0.000 0.258 16 G HA3 -0.211 3.743 3.960 -0.010 0.000 0.258 16 G C 0.933 175.632 174.900 -0.335 0.000 1.207 16 G CA 0.458 45.459 45.100 -0.164 0.000 0.954 16 G HN 1.157 nan 8.290 nan 0.000 0.551 17 I N 2.208 122.370 120.570 -0.679 0.000 2.286 17 I HA -0.039 4.125 4.170 -0.010 0.000 0.248 17 I C 1.700 177.714 176.117 -0.172 0.000 1.115 17 I CA 1.504 62.501 61.300 -0.504 0.000 1.392 17 I CB -0.696 36.874 38.000 -0.717 0.000 1.065 17 I HN 0.410 nan 8.210 nan 0.000 0.418 18 T N 1.730 116.138 114.554 -0.243 0.000 2.902 18 T HA 0.415 4.758 4.350 -0.010 0.000 0.301 18 T C 0.288 174.881 174.700 -0.177 0.000 1.012 18 T CA 0.691 62.668 62.100 -0.205 0.000 1.151 18 T CB 0.610 69.365 68.868 -0.189 0.000 0.946 18 T HN 0.660 nan 8.240 nan 0.000 0.542 19 G N 2.234 110.896 108.800 -0.230 0.000 2.356 19 G HA2 0.324 4.278 3.960 -0.010 0.000 0.288 19 G HA3 0.324 4.278 3.960 -0.010 0.000 0.288 19 G C -1.040 173.613 174.900 -0.411 0.000 1.302 19 G CA -0.969 43.929 45.100 -0.337 0.000 0.887 19 G HN 0.602 nan 8.290 nan 0.000 0.521 20 T N 0.962 115.226 114.554 -0.484 0.000 2.749 20 T HA 0.570 4.914 4.350 -0.010 0.000 0.287 20 T C -1.042 173.243 174.700 -0.691 0.000 0.970 20 T CA 0.225 62.029 62.100 -0.494 0.000 0.980 20 T CB 0.524 69.178 68.868 -0.356 0.000 0.924 20 T HN 0.413 nan 8.240 nan 0.000 0.456 21 W N 2.392 123.341 121.300 -0.586 0.000 2.689 21 W HA 0.640 5.295 4.660 -0.009 0.000 0.340 21 W C -0.986 175.312 176.519 -0.369 0.000 1.060 21 W CA -0.917 56.224 57.345 -0.339 0.000 1.218 21 W CB 1.151 30.533 29.460 -0.129 0.000 1.410 21 W HN 0.556 nan 8.180 nan 0.000 0.528 22 Y N 2.349 122.967 120.300 0.529 0.000 2.425 22 Y HA 0.352 4.896 4.550 -0.010 0.000 0.344 22 Y C 0.341 176.420 175.900 0.298 0.000 0.969 22 Y CA -1.278 57.035 58.100 0.356 0.000 1.052 22 Y CB 1.326 39.889 38.460 0.171 0.000 1.215 22 Y HN 0.440 nan 8.280 nan 0.000 0.451 23 N N 0.452 119.273 118.700 0.203 0.000 2.741 23 N HA 0.128 4.862 4.740 -0.010 0.000 0.310 23 N C 0.537 176.048 175.510 0.001 0.000 1.295 23 N CA -0.839 52.123 53.050 -0.145 0.000 0.893 23 N CB 0.447 38.528 38.487 -0.677 0.000 1.247 23 N HN 0.602 nan 8.380 nan 0.000 0.596 24 Q N -0.387 119.397 119.800 -0.028 0.000 2.488 24 Q HA 0.059 4.393 4.340 -0.010 0.000 0.211 24 Q C 0.390 176.411 176.000 0.035 0.000 0.967 24 Q CA 1.143 56.961 55.803 0.024 0.000 0.926 24 Q CB -0.418 28.338 28.738 0.030 0.000 0.992 24 Q HN 0.728 nan 8.270 nan 0.000 0.506 25 L N -0.153 121.095 121.223 0.042 0.000 2.769 25 L HA 0.383 4.717 4.340 -0.010 0.000 0.240 25 L C 0.824 177.736 176.870 0.069 0.000 1.163 25 L CA 0.203 55.076 54.840 0.056 0.000 0.962 25 L CB 0.265 42.367 42.059 0.071 0.000 1.258 25 L HN 0.363 nan 8.230 nan 0.000 0.513 26 G N 0.488 109.337 108.800 0.081 0.000 2.136 26 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.242 26 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.242 26 G C 0.381 175.357 174.900 0.126 0.000 0.989 26 G CA 0.093 45.250 45.100 0.095 0.000 0.682 26 G HN 0.488 nan 8.290 nan 0.000 0.522 27 A N -0.499 122.403 122.820 0.138 0.000 2.332 27 A HA 0.778 5.092 4.320 -0.010 0.000 0.258 27 A C 0.546 178.184 177.584 0.090 0.000 1.087 27 A CA 0.904 52.992 52.037 0.084 0.000 0.802 27 A CB 0.698 19.743 19.000 0.074 0.000 1.042 27 A HN 0.809 nan 8.150 nan 0.000 0.489 28 T N 1.818 116.333 114.554 -0.065 0.000 2.815 28 T HA 0.461 4.805 4.350 -0.010 0.000 0.289 28 T C -1.299 173.263 174.700 -0.229 0.000 1.000 28 T CA 0.026 62.070 62.100 -0.094 0.000 0.958 28 T CB 0.350 69.217 68.868 -0.002 0.000 0.944 28 T HN 0.468 nan 8.240 nan 0.000 0.442 29 F N 5.608 125.324 119.950 -0.391 0.000 2.347 29 F HA 0.614 5.136 4.527 -0.009 0.000 0.366 29 F C -1.108 174.515 175.800 -0.295 0.000 1.107 29 F CA -2.173 55.581 58.000 -0.411 0.000 1.058 29 F CB 0.173 38.896 39.000 -0.462 0.000 1.236 29 F HN 0.432 nan 8.300 nan 0.000 0.456 30 I N 7.467 127.880 120.570 -0.261 0.000 2.330 30 I HA 0.471 4.635 4.170 -0.010 0.000 0.289 30 I C -0.898 174.970 176.117 -0.415 0.000 1.001 30 I CA -0.963 60.138 61.300 -0.333 0.000 1.193 30 I CB 1.533 39.422 38.000 -0.185 0.000 1.345 30 I HN 0.358 nan 8.210 nan 0.000 0.461 31 V N 5.392 124.984 119.914 -0.536 0.000 2.888 31 V HA 0.565 4.679 4.120 -0.010 0.000 0.309 31 V C -0.578 175.304 176.094 -0.353 0.000 1.114 31 V CA -0.004 61.978 62.300 -0.530 0.000 0.940 31 V CB 2.759 33.990 31.823 -0.987 0.000 1.021 31 V HN 0.752 nan 8.190 nan 0.000 0.426 32 T N 5.583 119.983 114.554 -0.256 0.000 2.792 32 T HA 0.712 5.056 4.350 -0.010 0.000 0.280 32 T C -0.251 174.343 174.700 -0.177 0.000 0.990 32 T CA 0.025 62.008 62.100 -0.194 0.000 0.960 32 T CB 1.454 70.246 68.868 -0.127 0.000 0.939 32 T HN 1.110 nan 8.240 nan 0.000 0.439 33 A N 2.855 125.547 122.820 -0.213 0.000 2.260 33 A HA 0.720 5.034 4.320 -0.010 0.000 0.312 33 A C 0.805 178.380 177.584 -0.016 0.000 1.321 33 A CA -0.615 51.292 52.037 -0.215 0.000 0.928 33 A CB 0.051 18.683 19.000 -0.614 0.000 1.158 33 A HN 0.940 nan 8.150 nan 0.000 0.542 34 G N 0.526 109.400 108.800 0.122 0.000 2.507 34 G HA2 0.473 4.427 3.960 -0.010 0.000 0.271 34 G HA3 0.473 4.427 3.960 -0.010 0.000 0.271 34 G C 1.058 176.058 174.900 0.167 0.000 1.189 34 G CA 0.073 45.236 45.100 0.106 0.000 0.859 34 G HN 1.280 nan 8.290 nan 0.000 0.542 35 A N 0.497 123.371 122.820 0.089 0.000 2.076 35 A HA -0.075 4.239 4.320 -0.010 0.000 0.220 35 A C 1.856 179.453 177.584 0.022 0.000 1.160 35 A CA 2.030 54.108 52.037 0.068 0.000 0.653 35 A CB -0.216 18.803 19.000 0.032 0.000 0.801 35 A HN 0.668 nan 8.150 nan 0.000 0.455 36 D N -2.371 118.037 120.400 0.012 0.000 2.340 36 D HA 0.246 4.880 4.640 -0.010 0.000 0.220 36 D C 1.174 177.421 176.300 -0.088 0.000 1.039 36 D CA 0.991 54.974 54.000 -0.028 0.000 0.866 36 D CB -0.458 40.338 40.800 -0.007 0.000 0.913 36 D HN 0.767 nan 8.370 nan 0.000 0.523 37 G N -0.396 108.306 108.800 -0.163 0.000 2.176 37 G HA2 -0.104 3.850 3.960 -0.010 0.000 0.232 37 G HA3 -0.104 3.850 3.960 -0.010 0.000 0.232 37 G C 0.419 175.279 174.900 -0.067 0.000 0.986 37 G CA 0.097 44.958 45.100 -0.399 0.000 0.643 37 G HN 0.798 nan 8.290 nan 0.000 0.522 38 A N 0.186 123.070 122.820 0.108 0.000 2.316 38 A HA 0.825 5.139 4.320 -0.010 0.000 0.284 38 A C 0.152 177.856 177.584 0.200 0.000 1.115 38 A CA -0.229 51.892 52.037 0.140 0.000 0.812 38 A CB 0.623 19.668 19.000 0.074 0.000 1.064 38 A HN 0.829 nan 8.150 nan 0.000 0.489 39 L N 1.679 122.986 121.223 0.140 0.000 2.322 39 L HA 0.607 4.941 4.340 -0.010 0.000 0.281 39 L C -0.306 176.575 176.870 0.020 0.000 1.014 39 L CA -0.307 54.561 54.840 0.048 0.000 0.815 39 L CB 2.122 44.210 42.059 0.048 0.000 1.247 39 L HN 0.736 nan 8.230 nan 0.000 0.421 40 T N 1.151 115.683 114.554 -0.037 0.000 2.909 40 T HA 0.861 5.205 4.350 -0.010 0.000 0.299 40 T C -0.032 174.624 174.700 -0.072 0.000 1.073 40 T CA -0.450 61.633 62.100 -0.030 0.000 0.999 40 T CB 2.382 71.237 68.868 -0.021 0.000 1.098 40 T HN 0.964 nan 8.240 nan 0.000 0.477 41 G N 1.164 109.938 108.800 -0.043 0.000 2.404 41 G HA2 0.510 4.464 3.960 -0.010 0.000 0.253 41 G HA3 0.510 4.464 3.960 -0.010 0.000 0.253 41 G C -1.049 173.853 174.900 0.002 0.000 1.253 41 G CA -0.043 45.021 45.100 -0.060 0.000 0.917 41 G HN 1.088 nan 8.290 nan 0.000 0.480 42 T N -2.606 111.957 114.554 0.015 0.000 2.907 42 T HA 0.717 5.061 4.350 -0.010 0.000 0.292 42 T C -1.568 173.239 174.700 0.178 0.000 1.043 42 T CA -0.630 61.525 62.100 0.091 0.000 1.003 42 T CB 2.524 71.429 68.868 0.062 0.000 1.084 42 T HN 1.061 nan 8.240 nan 0.000 0.483 43 Y N 0.318 120.689 120.300 0.119 0.000 2.425 43 Y HA 0.597 5.143 4.550 -0.008 0.000 0.344 43 Y C -0.437 175.635 175.900 0.287 0.000 0.969 43 Y CA -0.767 57.428 58.100 0.159 0.000 1.052 43 Y CB 2.017 40.519 38.460 0.069 0.000 1.215 43 Y HN 0.960 nan 8.280 nan 0.000 0.451 44 E N 3.666 123.940 120.200 0.123 0.000 2.216 44 E HA 0.377 4.721 4.350 -0.010 0.000 0.260 44 E C -1.519 175.219 176.600 0.229 0.000 0.880 44 E CA -0.505 56.057 56.400 0.271 0.000 0.765 44 E CB 1.374 31.158 29.700 0.140 0.000 1.174 44 E HN 0.523 nan 8.360 nan 0.000 0.417 45 S N 2.671 118.628 115.700 0.429 0.000 2.541 45 S HA 0.558 5.022 4.470 -0.010 0.000 0.283 45 S C 0.386 175.078 174.600 0.153 0.000 1.196 45 S CA 0.063 58.451 58.200 0.313 0.000 1.062 45 S CB 1.403 64.746 63.200 0.238 0.000 1.009 45 S HN 0.624 nan 8.310 nan 0.000 0.502 46 A N 3.559 126.440 122.820 0.103 0.000 2.308 46 A HA 0.481 4.795 4.320 -0.010 0.000 0.217 46 A C 0.442 178.037 177.584 0.018 0.000 1.216 46 A CA 0.220 52.291 52.037 0.057 0.000 0.864 46 A CB -0.357 18.677 19.000 0.057 0.000 0.902 46 A HN 1.146 nan 8.150 nan 0.000 0.499 47 V N -5.026 114.881 119.914 -0.011 0.000 3.102 47 V HA 0.940 5.054 4.120 -0.010 0.000 0.312 47 V C 0.332 176.343 176.094 -0.138 0.000 1.135 47 V CA -0.362 61.904 62.300 -0.056 0.000 1.022 47 V CB 0.746 32.540 31.823 -0.048 0.000 1.056 47 V HN 1.803 nan 8.190 nan 0.000 0.436 48 G N 1.917 110.630 108.800 -0.145 0.000 2.725 48 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.220 48 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.220 48 G C -0.368 174.410 174.900 -0.205 0.000 1.357 48 G CA 0.160 45.128 45.100 -0.220 0.000 0.866 48 G HN 1.723 nan 8.290 nan 0.000 0.548 49 N N 1.261 119.811 118.700 -0.251 0.000 2.968 49 N HA 0.592 5.326 4.740 -0.010 0.000 0.271 49 N C 0.043 175.458 175.510 -0.159 0.000 1.174 49 N CA 0.953 53.903 53.050 -0.167 0.000 1.096 49 N CB -0.393 38.007 38.487 -0.145 0.000 1.403 49 N HN 1.541 nan 8.380 nan 0.000 0.522 50 A N 2.134 124.909 122.820 -0.074 0.000 2.540 50 A HA 0.592 4.906 4.320 -0.010 0.000 0.297 50 A C -1.208 176.486 177.584 0.185 0.000 1.056 50 A CA -0.856 51.224 52.037 0.072 0.000 0.700 50 A CB 1.084 20.002 19.000 -0.137 0.000 1.280 50 A HN 0.553 nan 8.150 nan 0.000 0.398 51 E N 1.621 122.022 120.200 0.335 0.000 2.321 51 E HA 0.676 5.020 4.350 -0.010 0.000 0.278 51 E C -0.111 176.508 176.600 0.031 0.000 0.902 51 E CA -0.060 56.410 56.400 0.116 0.000 0.758 51 E CB 1.682 31.367 29.700 -0.024 0.000 1.213 51 E HN 1.880 nan 8.360 nan 0.000 0.426 52 S N 1.277 116.949 115.700 -0.046 0.000 3.387 52 S HA -0.219 4.245 4.470 -0.010 0.000 0.633 52 S C -0.394 174.232 174.600 0.043 0.000 2.641 52 S CA 0.644 58.785 58.200 -0.098 0.000 2.931 52 S CB -0.359 62.615 63.200 -0.377 0.000 0.327 52 S HN 0.745 nan 8.310 nan 0.000 1.716 53 R N 0.102 120.603 120.500 0.001 0.000 2.459 53 R HA 0.589 4.923 4.340 -0.010 0.000 0.281 53 R C -0.993 175.266 176.300 -0.068 0.000 1.050 53 R CA -0.124 56.024 56.100 0.081 0.000 1.055 53 R CB 0.592 30.932 30.300 0.065 0.000 1.045 53 R HN 0.493 nan 8.270 nan 0.000 0.495 54 Y N -0.153 120.242 120.300 0.157 0.000 2.485 54 Y HA 0.284 4.827 4.550 -0.012 0.000 0.345 54 Y C 0.101 176.028 175.900 0.044 0.000 0.998 54 Y CA -1.225 56.928 58.100 0.088 0.000 1.059 54 Y CB 1.581 40.049 38.460 0.014 0.000 1.234 54 Y HN 0.172 nan 8.280 nan 0.000 0.461 55 V N 4.388 124.393 119.914 0.152 0.000 2.655 55 V HA 0.140 4.254 4.120 -0.010 0.000 0.300 55 V C -0.153 175.986 176.094 0.075 0.000 1.044 55 V CA -0.089 62.264 62.300 0.088 0.000 1.095 55 V CB 0.284 32.140 31.823 0.056 0.000 0.952 55 V HN 0.568 nan 8.190 nan 0.000 0.485 56 L N 2.970 124.241 121.223 0.078 0.000 2.354 56 L HA 1.023 5.357 4.340 -0.010 0.000 0.264 56 L C -0.456 176.468 176.870 0.090 0.000 1.008 56 L CA -0.238 54.662 54.840 0.100 0.000 0.819 56 L CB 2.349 44.498 42.059 0.150 0.000 1.339 56 L HN 0.541 nan 8.230 nan 0.000 0.420 57 T N 0.014 114.642 114.554 0.123 0.000 2.900 57 T HA 0.916 5.260 4.350 -0.010 0.000 0.303 57 T C -0.506 174.300 174.700 0.177 0.000 1.142 57 T CA 0.156 62.324 62.100 0.114 0.000 1.007 57 T CB 1.555 70.467 68.868 0.074 0.000 1.156 57 T HN 1.372 nan 8.240 nan 0.000 0.490 58 G N 2.380 111.282 108.800 0.170 0.000 2.570 58 G HA2 0.674 4.628 3.960 -0.010 0.000 0.310 58 G HA3 0.674 4.628 3.960 -0.010 0.000 0.310 58 G C -2.005 173.000 174.900 0.175 0.000 1.266 58 G CA -0.733 44.493 45.100 0.209 0.000 0.825 58 G HN 0.721 nan 8.290 nan 0.000 0.483 59 R N -1.067 119.551 120.500 0.197 0.000 2.740 59 R HA 0.592 4.926 4.340 -0.010 0.000 0.273 59 R C -1.651 174.799 176.300 0.252 0.000 0.998 59 R CA -0.638 55.566 56.100 0.174 0.000 0.900 59 R CB 1.679 32.033 30.300 0.089 0.000 1.223 59 R HN 0.874 nan 8.270 nan 0.000 0.466 60 Y N -2.081 118.249 120.300 0.050 0.000 2.609 60 Y HA 0.474 5.017 4.550 -0.011 0.000 0.342 60 Y C -0.697 175.225 175.900 0.036 0.000 1.058 60 Y CA -1.649 56.479 58.100 0.048 0.000 1.055 60 Y CB 1.043 39.517 38.460 0.024 0.000 1.292 60 Y HN 0.418 nan 8.280 nan 0.000 0.476 61 D N 1.376 121.787 120.400 0.019 0.000 2.344 61 D HA 0.119 4.753 4.640 -0.010 0.000 0.253 61 D C 0.740 176.964 176.300 -0.127 0.000 1.255 61 D CA 0.483 54.442 54.000 -0.068 0.000 0.894 61 D CB 0.914 41.741 40.800 0.046 0.000 1.067 61 D HN 0.697 nan 8.370 nan 0.000 0.492 62 S N 2.331 117.834 115.700 -0.329 0.000 2.593 62 S HA 0.211 4.675 4.470 -0.010 0.000 0.217 62 S C 0.790 175.375 174.600 -0.026 0.000 0.966 62 S CA -0.081 57.986 58.200 -0.222 0.000 0.914 62 S CB 0.280 63.267 63.200 -0.356 0.000 0.776 62 S HN 0.429 nan 8.310 nan 0.000 0.523 63 A N 2.735 125.547 122.820 -0.014 0.000 3.317 63 A HA 0.569 4.883 4.320 -0.010 0.000 0.307 63 A C -2.377 175.229 177.584 0.038 0.000 1.003 63 A CA -1.307 50.742 52.037 0.019 0.000 0.882 63 A CB 0.318 19.319 19.000 0.002 0.000 1.136 63 A HN 0.428 nan 8.150 nan 0.000 0.488 64 P HA 0.370 nan 4.420 nan 0.000 0.273 64 P C 0.414 177.749 177.300 0.060 0.000 1.250 64 P CA 0.011 63.157 63.100 0.075 0.000 0.793 64 P CB 0.758 32.526 31.700 0.113 0.000 1.011 65 A N 0.876 123.729 122.820 0.055 0.000 2.448 65 A HA 0.287 4.601 4.320 -0.010 0.000 0.239 65 A C 1.210 178.822 177.584 0.047 0.000 1.080 65 A CA 0.467 52.530 52.037 0.044 0.000 0.779 65 A CB -0.605 18.418 19.000 0.039 0.000 1.026 65 A HN 0.657 nan 8.150 nan 0.000 0.499 66 T N -2.097 112.480 114.554 0.038 0.000 3.176 66 T HA 0.163 4.507 4.350 -0.010 0.000 0.263 66 T C 0.165 174.884 174.700 0.032 0.000 1.021 66 T CA 0.492 62.614 62.100 0.038 0.000 0.905 66 T CB -0.193 68.694 68.868 0.033 0.000 1.057 66 T HN 0.685 nan 8.240 nan 0.000 0.558 67 D N 0.705 121.123 120.400 0.031 0.000 2.325 67 D HA 0.265 4.899 4.640 -0.010 0.000 0.225 67 D C 1.604 177.919 176.300 0.026 0.000 1.096 67 D CA 0.252 54.267 54.000 0.026 0.000 0.844 67 D CB -0.504 40.310 40.800 0.023 0.000 0.925 67 D HN 0.512 nan 8.370 nan 0.000 0.513 68 G N -0.467 108.351 108.800 0.030 0.000 2.176 68 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.232 68 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.232 68 G C 0.376 175.292 174.900 0.028 0.000 0.986 68 G CA 0.106 45.222 45.100 0.027 0.000 0.643 68 G HN 0.399 nan 8.290 nan 0.000 0.522 69 S N 0.526 116.246 115.700 0.034 0.000 2.584 69 S HA 0.541 5.005 4.470 -0.010 0.000 0.270 69 S C 1.241 175.870 174.600 0.048 0.000 1.346 69 S CA 0.174 58.397 58.200 0.038 0.000 1.018 69 S CB 1.132 64.357 63.200 0.042 0.000 0.899 69 S HN 1.283 nan 8.310 nan 0.000 0.542 70 G N 0.721 109.551 108.800 0.050 0.000 2.684 70 G HA2 0.370 4.324 3.960 -0.010 0.000 0.255 70 G HA3 0.370 4.324 3.960 -0.010 0.000 0.255 70 G C -0.573 174.395 174.900 0.115 0.000 1.219 70 G CA -0.442 44.697 45.100 0.066 0.000 0.901 70 G HN 0.580 nan 8.290 nan 0.000 0.548 71 T N 0.871 115.531 114.554 0.178 0.000 2.743 71 T HA 0.538 4.882 4.350 -0.010 0.000 0.292 71 T C 0.598 175.420 174.700 0.204 0.000 0.972 71 T CA 0.003 62.233 62.100 0.217 0.000 0.967 71 T CB 1.113 70.168 68.868 0.311 0.000 0.926 71 T HN 0.812 nan 8.240 nan 0.000 0.459 72 A N 4.613 127.532 122.820 0.166 0.000 2.440 72 A HA 0.720 5.034 4.320 -0.010 0.000 0.251 72 A C 0.104 177.803 177.584 0.192 0.000 1.089 72 A CA -0.438 51.690 52.037 0.153 0.000 0.779 72 A CB -0.106 18.960 19.000 0.109 0.000 1.022 72 A HN 0.968 nan 8.150 nan 0.000 0.492 73 L N -0.178 121.163 121.223 0.197 0.000 2.720 73 L HA 1.009 5.343 4.340 -0.010 0.000 0.261 73 L C -0.384 176.631 176.870 0.242 0.000 1.046 73 L CA -0.538 54.447 54.840 0.243 0.000 0.886 73 L CB 1.755 43.973 42.059 0.265 0.000 1.493 73 L HN 1.098 nan 8.230 nan 0.000 0.407 74 G N -0.106 108.868 108.800 0.291 0.000 2.703 74 G HA2 0.642 4.596 3.960 -0.010 0.000 0.294 74 G HA3 0.642 4.596 3.960 -0.010 0.000 0.294 74 G C -2.431 172.702 174.900 0.388 0.000 1.451 74 G CA -0.261 44.986 45.100 0.244 0.000 0.869 74 G HN 1.252 nan 8.290 nan 0.000 0.516 75 W N -0.391 120.968 121.300 0.098 0.000 3.025 75 W HA 0.809 5.463 4.660 -0.010 0.000 0.343 75 W C -1.098 175.494 176.519 0.121 0.000 1.246 75 W CA -1.274 56.114 57.345 0.072 0.000 1.178 75 W CB 1.172 30.636 29.460 0.006 0.000 1.463 75 W HN 0.592 nan 8.180 nan 0.000 0.578 76 T N 1.838 116.535 114.554 0.240 0.000 2.861 76 T HA 0.590 4.934 4.350 -0.010 0.000 0.287 76 T C -1.404 173.347 174.700 0.086 0.000 1.003 76 T CA -0.604 61.548 62.100 0.086 0.000 0.977 76 T CB 1.810 70.694 68.868 0.026 0.000 0.996 76 T HN 0.425 nan 8.240 nan 0.000 0.448 77 V N 2.330 122.197 119.914 -0.079 0.000 2.448 77 V HA 0.746 4.860 4.120 -0.010 0.000 0.295 77 V C 0.069 175.831 176.094 -0.554 0.000 1.025 77 V CA -0.949 61.126 62.300 -0.375 0.000 0.859 77 V CB 1.533 32.900 31.823 -0.760 0.000 0.988 77 V HN 1.098 nan 8.190 nan 0.000 0.431 78 A N 4.033 126.632 122.820 -0.368 0.000 2.289 78 A HA 0.541 4.855 4.320 -0.010 0.000 0.298 78 A C -0.523 176.899 177.584 -0.270 0.000 1.208 78 A CA -0.428 51.455 52.037 -0.257 0.000 0.845 78 A CB 0.192 19.154 19.000 -0.062 0.000 1.125 78 A HN 0.946 nan 8.150 nan 0.000 0.517 79 W N 2.555 123.817 121.300 -0.062 0.000 2.136 79 W HA 0.297 4.947 4.660 -0.016 0.000 0.436 79 W C 0.802 177.393 176.519 0.120 0.000 0.624 79 W CA 0.007 57.241 57.345 -0.184 0.000 2.276 79 W CB 0.162 29.442 29.460 -0.300 0.000 1.277 79 W HN 0.598 nan 8.180 nan 0.000 0.595 80 K N 2.811 123.450 120.400 0.399 0.000 2.413 80 K HA 0.241 4.555 4.320 -0.010 0.000 0.257 80 K C -0.269 176.519 176.600 0.312 0.000 0.946 80 K CA -0.444 56.041 56.287 0.330 0.000 0.823 80 K CB 0.666 33.267 32.500 0.168 0.000 1.109 80 K HN 0.161 nan 8.250 nan 0.000 0.427 81 N N 1.741 120.546 118.700 0.175 0.000 3.439 81 N HA 0.128 4.862 4.740 -0.010 0.000 0.343 81 N C -0.195 175.288 175.510 -0.046 0.000 1.597 81 N CA -0.731 52.300 53.050 -0.031 0.000 0.733 81 N CB 0.020 38.316 38.487 -0.318 0.000 1.973 81 N HN 0.538 nan 8.380 nan 0.000 0.646 82 N N -1.812 116.792 118.700 -0.161 0.000 2.550 82 N HA 0.035 4.769 4.740 -0.010 0.000 0.186 82 N C 0.113 175.430 175.510 -0.321 0.000 1.110 82 N CA 0.664 53.550 53.050 -0.274 0.000 0.912 82 N CB -0.095 38.142 38.487 -0.417 0.000 0.968 82 N HN 0.372 nan 8.380 nan 0.000 0.448 83 Y N -0.275 120.001 120.300 -0.039 0.000 2.522 83 Y HA 0.307 4.851 4.550 -0.011 0.000 0.277 83 Y C 0.942 176.852 175.900 0.016 0.000 1.104 83 Y CA -0.050 58.042 58.100 -0.014 0.000 1.260 83 Y CB 0.601 39.047 38.460 -0.023 0.000 1.151 83 Y HN -0.144 nan 8.280 nan 0.000 0.539 84 R N 0.106 120.721 120.500 0.191 0.000 2.690 84 R HA 0.296 4.630 4.340 -0.010 0.000 0.269 84 R C -2.249 174.139 176.300 0.146 0.000 1.037 84 R CA -0.682 55.510 56.100 0.155 0.000 0.877 84 R CB 1.257 31.670 30.300 0.189 0.000 1.255 84 R HN -0.038 nan 8.270 nan 0.000 0.467 85 N N 1.293 120.013 118.700 0.034 0.000 2.519 85 N HA 0.368 5.102 4.740 -0.010 0.000 0.286 85 N C -0.590 174.753 175.510 -0.278 0.000 1.079 85 N CA 0.023 53.024 53.050 -0.082 0.000 0.878 85 N CB 2.128 40.505 38.487 -0.184 0.000 1.375 85 N HN 0.676 nan 8.380 nan 0.000 0.514 86 A N 2.158 124.905 122.820 -0.121 0.000 2.218 86 A HA 0.098 4.412 4.320 -0.010 0.000 0.209 86 A C 0.015 177.558 177.584 -0.068 0.000 1.168 86 A CA 0.280 52.248 52.037 -0.117 0.000 0.804 86 A CB -0.524 18.435 19.000 -0.068 0.000 0.834 86 A HN 0.808 nan 8.150 nan 0.000 0.482 87 H N 0.268 119.393 119.070 0.091 0.000 2.677 87 H HA -0.142 4.418 4.556 0.006 0.000 0.321 87 H C 0.121 175.483 175.328 0.057 0.000 1.171 87 H CA 0.838 56.925 56.048 0.064 0.000 1.139 87 H CB -2.202 27.582 29.762 0.035 0.000 1.515 87 H HN 0.841 nan 8.280 nan 0.000 0.423 88 S N -1.714 114.095 115.700 0.182 0.000 2.615 88 S HA 0.922 5.386 4.470 -0.010 0.000 0.269 88 S C -0.783 173.964 174.600 0.246 0.000 1.161 88 S CA -0.459 57.841 58.200 0.166 0.000 0.817 88 S CB 3.092 66.351 63.200 0.100 0.000 1.131 88 S HN 1.011 nan 8.310 nan 0.000 0.467 89 A N 0.711 123.637 122.820 0.177 0.000 2.520 89 A HA 0.828 5.142 4.320 -0.010 0.000 0.298 89 A C -0.624 176.963 177.584 0.006 0.000 1.051 89 A CA -0.708 51.357 52.037 0.046 0.000 0.690 89 A CB 1.677 20.657 19.000 -0.033 0.000 1.281 89 A HN 0.862 nan 8.150 nan 0.000 0.402 90 T N 1.987 116.471 114.554 -0.117 0.000 2.829 90 T HA 0.715 5.059 4.350 -0.010 0.000 0.280 90 T C -0.009 174.413 174.700 -0.463 0.000 0.999 90 T CA -0.114 61.769 62.100 -0.363 0.000 0.983 90 T CB 1.439 69.889 68.868 -0.696 0.000 0.968 90 T HN 1.024 nan 8.240 nan 0.000 0.446 91 T N 0.128 114.419 114.554 -0.439 0.000 2.829 91 T HA 0.600 4.944 4.350 -0.010 0.000 0.280 91 T C -0.953 173.473 174.700 -0.457 0.000 0.999 91 T CA -0.885 61.014 62.100 -0.336 0.000 0.983 91 T CB 1.109 69.878 68.868 -0.166 0.000 0.968 91 T HN 0.554 nan 8.240 nan 0.000 0.446 92 W N 1.871 122.766 121.300 -0.675 0.000 2.429 92 W HA 0.563 5.217 4.660 -0.009 0.000 0.314 92 W C 0.108 176.335 176.519 -0.486 0.000 1.062 92 W CA -0.863 56.060 57.345 -0.704 0.000 1.211 92 W CB 2.109 30.672 29.460 -1.494 0.000 1.305 92 W HN 0.697 nan 8.180 nan 0.000 0.476 93 S N 2.076 117.755 115.700 -0.035 0.000 2.519 93 S HA 0.878 5.342 4.470 -0.010 0.000 0.309 93 S C -0.082 174.566 174.600 0.080 0.000 1.100 93 S CA -0.030 58.182 58.200 0.019 0.000 1.059 93 S CB 1.327 64.531 63.200 0.007 0.000 1.008 93 S HN 0.751 nan 8.310 nan 0.000 0.478 94 G N 2.772 111.644 108.800 0.119 0.000 2.435 94 G HA2 0.524 4.478 3.960 -0.010 0.000 0.296 94 G HA3 0.524 4.478 3.960 -0.010 0.000 0.296 94 G C -2.154 172.838 174.900 0.155 0.000 1.240 94 G CA -0.689 44.499 45.100 0.146 0.000 0.872 94 G HN 0.863 nan 8.290 nan 0.000 0.480 95 Q N -1.277 118.618 119.800 0.158 0.000 2.379 95 Q HA 0.606 4.940 4.340 -0.010 0.000 0.278 95 Q C -1.916 174.185 176.000 0.168 0.000 1.068 95 Q CA -1.065 54.833 55.803 0.157 0.000 0.816 95 Q CB 2.707 31.515 28.738 0.118 0.000 1.387 95 Q HN 0.736 nan 8.270 nan 0.000 0.413 96 Y N 1.570 121.900 120.300 0.051 0.000 2.313 96 Y HA 0.520 5.063 4.550 -0.010 0.000 0.332 96 Y C -1.359 174.580 175.900 0.065 0.000 1.071 96 Y CA -0.517 57.595 58.100 0.020 0.000 1.169 96 Y CB 1.301 39.750 38.460 -0.018 0.000 1.192 96 Y HN 0.483 nan 8.280 nan 0.000 0.487 97 V N 7.497 127.092 119.914 -0.532 0.000 2.349 97 V HA 0.497 4.611 4.120 -0.010 0.000 0.284 97 V C 0.624 176.312 176.094 -0.677 0.000 1.014 97 V CA -0.484 61.547 62.300 -0.449 0.000 0.826 97 V CB 0.770 32.499 31.823 -0.155 0.000 1.009 97 V HN 1.070 nan 8.190 nan 0.000 0.431 98 G N 2.551 110.951 108.800 -0.667 0.000 2.621 98 G HA2 0.721 4.675 3.960 -0.010 0.000 0.271 98 G HA3 0.721 4.675 3.960 -0.010 0.000 0.271 98 G C 0.262 175.106 174.900 -0.093 0.000 1.236 98 G CA 0.298 45.195 45.100 -0.339 0.000 0.958 98 G HN 1.517 nan 8.290 nan 0.000 0.512 99 G N -2.156 106.648 108.800 0.006 0.000 2.353 99 G HA2 0.433 4.387 3.960 -0.010 0.000 0.615 99 G HA3 0.433 4.387 3.960 -0.010 0.000 0.615 99 G C 0.887 175.807 174.900 0.034 0.000 1.280 99 G CA 0.415 45.527 45.100 0.020 0.000 1.000 99 G HN 1.644 nan 8.290 nan 0.000 0.516 100 A N -0.658 122.178 122.820 0.027 0.000 1.948 100 A HA 0.121 4.435 4.320 -0.010 0.000 0.220 100 A C 1.309 178.913 177.584 0.033 0.000 1.177 100 A CA 2.355 54.407 52.037 0.025 0.000 0.636 100 A CB -0.324 18.688 19.000 0.019 0.000 0.815 100 A HN 0.717 nan 8.150 nan 0.000 0.449 101 E N 0.032 120.256 120.200 0.040 0.000 3.351 101 E HA 0.485 4.829 4.350 -0.010 0.000 0.220 101 E C -0.283 176.368 176.600 0.084 0.000 1.150 101 E CA -0.324 56.112 56.400 0.060 0.000 1.359 101 E CB 0.553 30.285 29.700 0.054 0.000 1.365 101 E HN 0.510 nan 8.360 nan 0.000 0.434 102 A N 2.163 125.046 122.820 0.104 0.000 2.531 102 A HA 0.239 4.553 4.320 -0.010 0.000 0.236 102 A C 0.221 178.002 177.584 0.329 0.000 1.062 102 A CA 0.164 52.295 52.037 0.157 0.000 0.760 102 A CB 0.392 19.540 19.000 0.245 0.000 0.995 102 A HN 0.277 nan 8.150 nan 0.000 0.501 103 R N 0.935 121.595 120.500 0.267 0.000 2.771 103 R HA 0.543 4.877 4.340 -0.010 0.000 0.274 103 R C -1.441 174.944 176.300 0.140 0.000 0.987 103 R CA -0.599 55.692 56.100 0.319 0.000 0.908 103 R CB 1.653 32.074 30.300 0.201 0.000 1.213 103 R HN 0.682 nan 8.270 nan 0.000 0.468 104 I N 2.475 123.090 120.570 0.075 0.000 2.355 104 I HA 0.266 4.430 4.170 -0.010 0.000 0.288 104 I C -0.464 175.819 176.117 0.277 0.000 0.999 104 I CA -0.722 60.608 61.300 0.050 0.000 1.163 104 I CB 1.368 39.211 38.000 -0.260 0.000 1.316 104 I HN 0.182 nan 8.210 nan 0.000 0.454 105 N N 5.259 124.097 118.700 0.229 0.000 2.444 105 N HA 0.432 5.166 4.740 -0.010 0.000 0.262 105 N C -0.378 175.282 175.510 0.250 0.000 0.974 105 N CA -0.284 52.906 53.050 0.233 0.000 0.933 105 N CB 2.061 40.637 38.487 0.149 0.000 1.137 105 N HN 0.637 nan 8.380 nan 0.000 0.498 106 T N -0.955 113.785 114.554 0.310 0.000 2.906 106 T HA 0.540 4.884 4.350 -0.010 0.000 0.295 106 T C -0.641 174.204 174.700 0.243 0.000 1.075 106 T CA -0.848 61.435 62.100 0.305 0.000 1.005 106 T CB 2.109 71.263 68.868 0.476 0.000 1.136 106 T HN 0.279 nan 8.240 nan 0.000 0.498 107 Q N 0.927 120.813 119.800 0.144 0.000 2.377 107 Q HA 0.594 4.928 4.340 -0.010 0.000 0.271 107 Q C -1.167 174.830 176.000 -0.004 0.000 1.077 107 Q CA -1.001 54.806 55.803 0.007 0.000 0.820 107 Q CB 2.602 31.307 28.738 -0.055 0.000 1.347 107 Q HN 0.856 nan 8.270 nan 0.000 0.444 108 W N 1.737 122.937 121.300 -0.168 0.000 3.033 108 W HA 0.725 5.378 4.660 -0.012 0.000 0.336 108 W C -2.151 174.177 176.519 -0.317 0.000 1.173 108 W CA -1.056 56.049 57.345 -0.400 0.000 1.185 108 W CB 0.770 29.757 29.460 -0.788 0.000 1.425 108 W HN 0.436 nan 8.180 nan 0.000 0.536 109 L N 3.955 125.209 121.223 0.052 0.000 2.376 109 L HA 0.399 4.732 4.340 -0.010 0.000 0.275 109 L C -0.848 176.045 176.870 0.039 0.000 0.987 109 L CA -1.000 53.870 54.840 0.051 0.000 0.828 109 L CB 1.824 43.859 42.059 -0.040 0.000 1.249 109 L HN 0.305 nan 8.230 nan 0.000 0.409 110 L N 3.323 124.617 121.223 0.119 0.000 2.295 110 L HA 0.531 4.865 4.340 -0.010 0.000 0.281 110 L C -0.358 176.510 176.870 -0.003 0.000 1.018 110 L CA 0.273 55.109 54.840 -0.007 0.000 0.841 110 L CB 1.438 43.455 42.059 -0.071 0.000 1.218 110 L HN 0.454 nan 8.230 nan 0.000 0.424 111 T N 3.248 117.793 114.554 -0.015 0.000 2.767 111 T HA 0.473 4.817 4.350 -0.010 0.000 0.284 111 T C 0.112 174.809 174.700 -0.004 0.000 0.973 111 T CA -0.305 61.786 62.100 -0.015 0.000 0.996 111 T CB 0.873 69.731 68.868 -0.015 0.000 0.927 111 T HN 0.657 nan 8.240 nan 0.000 0.456 112 S N 1.947 117.635 115.700 -0.020 0.000 2.554 112 S HA 0.581 5.045 4.470 -0.010 0.000 0.278 112 S C 0.934 175.532 174.600 -0.004 0.000 1.242 112 S CA -0.878 57.318 58.200 -0.006 0.000 1.051 112 S CB 1.139 64.319 63.200 -0.033 0.000 0.986 112 S HN 0.894 nan 8.310 nan 0.000 0.502 113 G N 1.930 110.743 108.800 0.022 0.000 2.398 113 G HA2 0.449 4.403 3.960 -0.010 0.000 0.246 113 G HA3 0.449 4.403 3.960 -0.010 0.000 0.246 113 G C 0.036 174.920 174.900 -0.026 0.000 1.289 113 G CA -0.203 44.895 45.100 -0.002 0.000 0.869 113 G HN 0.732 nan 8.290 nan 0.000 0.543 114 T N -1.547 112.984 114.554 -0.038 0.000 2.864 114 T HA 0.679 5.023 4.350 -0.010 0.000 0.299 114 T C 0.376 175.053 174.700 -0.037 0.000 1.166 114 T CA -0.205 61.865 62.100 -0.050 0.000 1.007 114 T CB 1.322 70.143 68.868 -0.077 0.000 1.219 114 T HN 0.892 nan 8.240 nan 0.000 0.506 115 T N -0.516 114.019 114.554 -0.033 0.000 2.795 115 T HA 0.239 4.583 4.350 -0.010 0.000 0.314 115 T C 1.132 175.829 174.700 -0.004 0.000 1.069 115 T CA -0.288 61.803 62.100 -0.016 0.000 1.071 115 T CB 0.240 69.104 68.868 -0.007 0.000 0.988 115 T HN 0.731 nan 8.240 nan 0.000 0.543 116 E N 0.918 121.124 120.200 0.009 0.000 2.153 116 E HA -0.132 4.212 4.350 -0.010 0.000 0.194 116 E C 2.451 179.081 176.600 0.049 0.000 0.988 116 E CA 1.093 57.507 56.400 0.023 0.000 0.811 116 E CB -0.395 29.318 29.700 0.022 0.000 0.746 116 E HN 0.822 nan 8.360 nan 0.000 0.466 117 A N 1.637 124.489 122.820 0.055 0.000 1.972 117 A HA -0.139 4.175 4.320 -0.010 0.000 0.219 117 A C 1.647 179.324 177.584 0.156 0.000 1.169 117 A CA 1.152 53.248 52.037 0.098 0.000 0.635 117 A CB -0.113 18.934 19.000 0.079 0.000 0.810 117 A HN 0.098 nan 8.150 nan 0.000 0.446 118 N N -0.287 118.447 118.700 0.057 0.000 2.268 118 N HA 0.266 5.000 4.740 -0.010 0.000 0.204 118 N C 1.287 176.686 175.510 -0.186 0.000 1.124 118 N CA 0.725 53.730 53.050 -0.074 0.000 0.838 118 N CB 0.148 38.561 38.487 -0.123 0.000 0.994 118 N HN 0.436 nan 8.380 nan 0.000 0.489 119 A N 0.989 123.795 122.820 -0.023 0.000 2.019 119 A HA -0.122 4.192 4.320 -0.010 0.000 0.219 119 A C 1.940 179.514 177.584 -0.016 0.000 1.164 119 A CA 0.754 52.776 52.037 -0.026 0.000 0.644 119 A CB -0.893 18.126 19.000 0.032 0.000 0.805 119 A HN 0.650 nan 8.150 nan 0.000 0.449 120 W N 1.492 122.789 121.300 -0.006 0.000 2.364 120 W HA -0.170 4.485 4.660 -0.009 0.000 0.281 120 W C 0.805 177.319 176.519 -0.008 0.000 1.219 120 W CA 1.336 58.676 57.345 -0.008 0.000 1.220 120 W CB -0.492 28.964 29.460 -0.008 0.000 1.127 120 W HN 0.494 nan 8.180 nan 0.000 0.556 121 K N 1.409 121.283 120.400 -0.877 0.000 2.593 121 K HA 0.248 4.562 4.320 -0.010 0.000 0.208 121 K C 1.314 177.669 176.600 -0.408 0.000 1.051 121 K CA 0.596 56.393 56.287 -0.816 0.000 1.111 121 K CB -0.006 31.633 32.500 -1.436 0.000 0.849 121 K HN -0.002 nan 8.250 nan 0.000 0.479 122 S N -0.283 115.272 115.700 -0.242 0.000 2.496 122 S HA -0.007 4.457 4.470 -0.010 0.000 0.224 122 S C 0.443 174.987 174.600 -0.094 0.000 0.996 122 S CA 0.052 58.163 58.200 -0.148 0.000 0.927 122 S CB -0.125 63.019 63.200 -0.095 0.000 0.774 122 S HN 0.216 nan 8.310 nan 0.000 0.524 123 T N 2.421 116.931 114.554 -0.074 0.000 2.840 123 T HA 0.575 4.919 4.350 -0.010 0.000 0.287 123 T C -0.715 173.972 174.700 -0.022 0.000 0.991 123 T CA -0.587 61.491 62.100 -0.036 0.000 0.964 123 T CB 1.507 70.360 68.868 -0.025 0.000 0.954 123 T HN 0.180 nan 8.240 nan 0.000 0.438 124 L N 2.897 124.132 121.223 0.021 0.000 2.343 124 L HA 0.778 5.112 4.340 -0.010 0.000 0.275 124 L C -0.100 176.780 176.870 0.017 0.000 1.056 124 L CA -0.961 53.910 54.840 0.052 0.000 0.804 124 L CB 1.550 43.703 42.059 0.156 0.000 1.203 124 L HN 0.345 nan 8.230 nan 0.000 0.440 125 V N 1.980 121.772 119.914 -0.204 0.000 2.680 125 V HA 0.983 5.097 4.120 -0.010 0.000 0.309 125 V C -0.126 175.372 176.094 -0.994 0.000 1.052 125 V CA 0.176 62.174 62.300 -0.503 0.000 0.908 125 V CB 1.720 33.363 31.823 -0.299 0.000 1.001 125 V HN 0.867 nan 8.190 nan 0.000 0.431 126 G N 4.039 111.789 108.800 -1.750 0.000 2.650 126 G HA2 0.662 4.616 3.960 -0.010 0.000 0.310 126 G HA3 0.662 4.616 3.960 -0.010 0.000 0.310 126 G C -1.587 172.587 174.900 -1.211 0.000 1.270 126 G CA -0.203 43.983 45.100 -1.523 0.000 0.810 126 G HN 1.508 nan 8.290 nan 0.000 0.493 127 H N -1.184 117.512 119.070 -0.623 0.000 2.966 127 H HA 0.732 5.282 4.556 -0.010 0.000 0.347 127 H C -2.009 173.422 175.328 0.173 0.000 1.048 127 H CA -0.952 54.992 56.048 -0.174 0.000 1.295 127 H CB 2.244 31.935 29.762 -0.118 0.000 1.744 127 H HN 0.269 nan 8.280 nan 0.000 0.513 128 D N 2.423 123.068 120.400 0.408 0.000 2.481 128 D HA 0.404 5.038 4.640 -0.010 0.000 0.244 128 D C -0.508 175.903 176.300 0.185 0.000 1.057 128 D CA -0.512 53.656 54.000 0.280 0.000 0.848 128 D CB 2.302 43.314 40.800 0.353 0.000 1.388 128 D HN 0.635 nan 8.370 nan 0.000 0.475 129 T N 1.583 116.150 114.554 0.021 0.000 2.792 129 T HA 0.538 4.882 4.350 -0.010 0.000 0.280 129 T C -0.570 174.142 174.700 0.019 0.000 0.990 129 T CA -0.493 61.677 62.100 0.116 0.000 0.960 129 T CB 0.394 69.350 68.868 0.147 0.000 0.939 129 T HN 0.068 nan 8.240 nan 0.000 0.439 130 F N 1.348 121.465 119.950 0.278 0.000 2.508 130 F HA 0.671 5.191 4.527 -0.011 0.000 0.325 130 F C 0.783 176.900 175.800 0.527 0.000 1.090 130 F CA -0.788 57.439 58.000 0.378 0.000 0.945 130 F CB 2.210 41.419 39.000 0.347 0.000 1.156 130 F HN 0.411 nan 8.300 nan 0.000 0.463 131 T N 0.933 115.926 114.554 0.731 0.000 2.916 131 T HA 0.341 4.685 4.350 -0.010 0.000 0.292 131 T C 0.436 175.366 174.700 0.383 0.000 1.055 131 T CA -0.659 61.779 62.100 0.563 0.000 1.009 131 T CB 1.494 70.556 68.868 0.322 0.000 1.118 131 T HN 0.721 nan 8.240 nan 0.000 0.497 132 K N 1.504 121.890 120.400 -0.023 0.000 2.444 132 K HA 0.262 4.576 4.320 -0.010 0.000 0.193 132 K C -0.032 176.590 176.600 0.037 0.000 1.024 132 K CA 0.093 56.219 56.287 -0.269 0.000 1.077 132 K CB 0.477 32.611 32.500 -0.610 0.000 0.833 132 K HN 0.319 nan 8.250 nan 0.000 0.517 133 V N 2.522 122.495 119.914 0.099 0.000 2.364 133 V HA 0.103 4.217 4.120 -0.010 0.000 0.272 133 V C 0.113 176.197 176.094 -0.017 0.000 1.036 133 V CA -0.798 61.528 62.300 0.043 0.000 0.880 133 V CB 1.103 32.937 31.823 0.019 0.000 0.991 133 V HN 0.084 nan 8.190 nan 0.000 0.460 134 K N 6.019 126.293 120.400 -0.210 0.000 2.416 134 K HA 0.208 4.522 4.320 -0.010 0.000 0.283 134 K C -2.198 174.215 176.600 -0.311 0.000 1.037 134 K CA -1.241 54.673 56.287 -0.621 0.000 0.995 134 K CB 0.576 32.664 32.500 -0.686 0.000 0.938 134 K HN 0.418 nan 8.250 nan 0.000 0.475 135 P HA -0.047 nan 4.420 nan 0.000 0.264 135 P C -1.043 176.186 177.300 -0.119 0.000 1.183 135 P CA 0.200 63.225 63.100 -0.126 0.000 0.763 135 P CB 0.591 32.239 31.700 -0.086 0.000 0.807 136 S N 1.584 117.240 115.700 -0.073 0.000 2.564 136 S HA 0.593 5.057 4.470 -0.010 0.000 0.278 136 S C 0.054 174.626 174.600 -0.047 0.000 1.333 136 S CA 0.285 58.450 58.200 -0.059 0.000 1.048 136 S CB 0.416 63.592 63.200 -0.040 0.000 0.900 136 S HN 0.805 nan 8.310 nan 0.000 0.505 137 A N 0.692 123.486 122.820 -0.044 0.000 2.171 137 A HA 0.524 4.838 4.320 -0.010 0.000 0.472 137 A C -0.186 177.378 177.584 -0.034 0.000 0.500 137 A CA -0.323 51.694 52.037 -0.032 0.000 0.421 137 A CB -0.738 18.247 19.000 -0.025 0.000 2.548 137 A HN 1.728 nan 8.150 nan 0.000 0.423 138 A N 0.460 123.266 122.820 -0.024 0.000 2.665 138 A HA 0.710 5.024 4.320 -0.010 0.000 0.268 138 A C 0.480 178.055 177.584 -0.015 0.000 1.044 138 A CA 1.418 53.444 52.037 -0.018 0.000 0.993 138 A CB -0.591 18.401 19.000 -0.013 0.000 1.229 138 A HN 2.557 nan 8.150 nan 0.000 0.576 139 S N 0.000 115.690 115.700 -0.017 0.000 2.498 139 S HA 0.000 4.464 4.470 -0.010 0.000 0.327 139 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 139 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 139 S HN 0.000 nan 8.310 nan 0.000 0.517