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 3oga_1_A DATA FIRST_RESID 0 DATA SEQUENCE AMRQRTIVCP LIQNDGCYLL CKMADXXXXX XGQWALSGGG VEPGERIEEA DATA SEQUENCE LRREIREELG EQLILSDITP WTFRDDIRIK TYXXGRQEEI YMIYLIFDCV DATA SEQUENCE SANRDICIND EFQDYAWVKP EELALYDLNV ATRHTLALKG LL 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.595 177.584 0.018 0.000 1.274 0 A CA 0.000 52.041 52.037 0.008 0.000 0.836 0 A CB 0.000 19.003 19.000 0.005 0.000 0.831 1 M N -0.206 119.405 119.600 0.019 0.000 2.238 1 M HA 0.489 4.969 4.480 -0.000 0.000 0.347 1 M C 0.274 176.610 176.300 0.060 0.000 1.173 1 M CA -0.124 55.198 55.300 0.038 0.000 1.147 1 M CB 0.349 32.967 32.600 0.029 0.000 1.547 1 M HN 0.348 nan 8.290 nan 0.000 0.455 2 R N 3.005 123.552 120.500 0.077 0.000 2.522 2 R HA 0.082 4.421 4.340 -0.000 0.000 0.284 2 R C -0.852 175.511 176.300 0.104 0.000 1.032 2 R CA 0.345 56.497 56.100 0.087 0.000 1.049 2 R CB 0.523 30.888 30.300 0.108 0.000 0.956 2 R HN 0.921 nan 8.270 nan 0.000 0.422 3 Q N 4.045 123.902 119.800 0.096 0.000 2.315 3 Q HA 0.517 4.857 4.340 -0.000 0.000 0.273 3 Q C -1.214 174.822 176.000 0.060 0.000 1.053 3 Q CA -1.260 54.611 55.803 0.113 0.000 0.817 3 Q CB 2.303 31.155 28.738 0.189 0.000 1.326 3 Q HN 0.385 nan 8.270 nan 0.000 0.423 4 R N 1.118 121.628 120.500 0.017 0.000 2.771 4 R HA 0.590 4.929 4.340 -0.000 0.000 0.274 4 R C -1.074 175.214 176.300 -0.020 0.000 0.987 4 R CA -0.826 55.281 56.100 0.011 0.000 0.908 4 R CB 2.353 32.671 30.300 0.030 0.000 1.213 4 R HN 0.782 nan 8.270 nan 0.000 0.468 5 T N 2.785 117.345 114.554 0.010 0.000 2.767 5 T HA 0.525 4.875 4.350 -0.000 0.000 0.284 5 T C 0.156 174.899 174.700 0.072 0.000 0.973 5 T CA -0.467 61.645 62.100 0.020 0.000 0.996 5 T CB 0.657 69.537 68.868 0.021 0.000 0.927 5 T HN 0.178 nan 8.240 nan 0.000 0.456 6 I N 4.345 124.991 120.570 0.126 0.000 2.404 6 I HA 0.411 4.581 4.170 -0.000 0.000 0.293 6 I C 0.258 176.495 176.117 0.200 0.000 0.992 6 I CA -1.267 60.136 61.300 0.171 0.000 1.149 6 I CB 1.477 39.633 38.000 0.261 0.000 1.315 6 I HN 0.383 nan 8.210 nan 0.000 0.446 7 V N 2.886 122.908 119.914 0.180 0.000 2.427 7 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 7 V C -0.311 175.901 176.094 0.196 0.000 1.034 7 V CA -0.455 61.999 62.300 0.257 0.000 0.893 7 V CB 1.092 33.061 31.823 0.245 0.000 0.982 7 V HN 0.831 nan 8.190 nan 0.000 0.452 8 C N 6.530 125.990 119.300 0.267 0.000 2.397 8 C HA 0.722 5.182 4.460 -0.000 0.000 0.325 8 C C -2.659 172.480 174.990 0.247 0.000 1.201 8 C CA -0.973 58.151 59.018 0.177 0.000 1.377 8 C CB 1.502 29.296 27.740 0.089 0.000 2.038 8 C HN 0.820 nan 8.230 nan 0.000 0.457 9 P HA 0.375 nan 4.420 nan 0.000 0.300 9 P C -1.051 176.327 177.300 0.129 0.000 1.326 9 P CA -0.368 62.828 63.100 0.160 0.000 0.844 9 P CB 1.527 33.264 31.700 0.060 0.000 0.992 10 L N 5.299 126.623 121.223 0.168 0.000 2.270 10 L HA 0.409 4.749 4.340 -0.000 0.000 0.286 10 L C -0.577 176.376 176.870 0.139 0.000 1.059 10 L CA -0.423 54.504 54.840 0.144 0.000 0.839 10 L CB -0.430 41.714 42.059 0.140 0.000 1.221 10 L HN 0.243 nan 8.230 nan 0.000 0.431 11 I N 4.684 125.313 120.570 0.098 0.000 2.331 11 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 11 I C -0.094 176.070 176.117 0.079 0.000 0.998 11 I CA -0.340 61.008 61.300 0.080 0.000 1.267 11 I CB 1.423 39.447 38.000 0.040 0.000 1.386 11 I HN 0.607 nan 8.210 nan 0.000 0.476 12 Q N 6.851 126.656 119.800 0.009 0.000 2.365 12 Q HA 0.408 4.748 4.340 -0.000 0.000 0.269 12 Q C -1.332 174.631 176.000 -0.061 0.000 1.061 12 Q CA -0.736 54.942 55.803 -0.208 0.000 0.816 12 Q CB 2.285 30.767 28.738 -0.428 0.000 1.325 12 Q HN 0.673 nan 8.270 nan 0.000 0.446 13 N N 3.139 121.770 118.700 -0.116 0.000 2.454 13 N HA 0.122 4.862 4.740 -0.000 0.000 0.291 13 N C -1.332 174.025 175.510 -0.254 0.000 1.079 13 N CA -0.177 52.724 53.050 -0.248 0.000 0.893 13 N CB 1.205 39.355 38.487 -0.562 0.000 1.512 13 N HN 0.727 nan 8.380 nan 0.000 0.497 14 D N 3.065 123.345 120.400 -0.200 0.000 2.701 14 D HA -0.169 4.471 4.640 -0.000 0.000 0.235 14 D C 1.043 177.263 176.300 -0.133 0.000 1.155 14 D CA 1.948 55.854 54.000 -0.157 0.000 0.649 14 D CB -1.300 39.401 40.800 -0.166 0.000 1.050 14 D HN 1.045 nan 8.370 nan 0.000 0.425 15 G N -2.248 106.459 108.800 -0.156 0.000 2.199 15 G HA2 -0.359 3.600 3.960 -0.000 0.000 0.254 15 G HA3 -0.359 3.600 3.960 -0.000 0.000 0.254 15 G C 0.587 175.414 174.900 -0.121 0.000 0.982 15 G CA 0.376 45.403 45.100 -0.122 0.000 0.632 15 G HN 0.626 nan 8.290 nan 0.000 0.529 16 C N 0.096 119.314 119.300 -0.138 0.000 2.397 16 C HA 0.782 5.242 4.460 -0.000 0.000 0.343 16 C C 0.054 174.994 174.990 -0.084 0.000 1.188 16 C CA -1.041 57.986 59.018 0.014 0.000 1.992 16 C CB 0.545 28.373 27.740 0.147 0.000 2.358 16 C HN 0.318 nan 8.230 nan 0.000 0.518 17 Y N 1.207 121.592 120.300 0.141 0.000 2.387 17 Y HA 0.552 5.102 4.550 -0.000 0.000 0.336 17 Y C 0.115 175.961 175.900 -0.090 0.000 1.067 17 Y CA -0.786 57.349 58.100 0.058 0.000 1.114 17 Y CB 0.944 39.375 38.460 -0.049 0.000 1.208 17 Y HN 0.498 nan 8.280 nan 0.000 0.458 18 L N 4.733 125.843 121.223 -0.188 0.000 2.319 18 L HA 0.454 4.794 4.340 -0.000 0.000 0.280 18 L C -1.249 175.422 176.870 -0.333 0.000 1.099 18 L CA 0.079 54.545 54.840 -0.623 0.000 0.828 18 L CB -0.030 41.446 42.059 -0.971 0.000 1.150 18 L HN 0.521 nan 8.230 nan 0.000 0.442 19 L N 4.769 125.812 121.223 -0.300 0.000 2.342 19 L HA 0.579 4.919 4.340 -0.000 0.000 0.271 19 L C -0.941 175.925 176.870 -0.006 0.000 1.008 19 L CA -0.707 54.054 54.840 -0.133 0.000 0.818 19 L CB 1.996 43.955 42.059 -0.166 0.000 1.296 19 L HN 0.583 nan 8.230 nan 0.000 0.427 20 C N 1.591 120.815 119.300 -0.126 0.000 2.408 20 C HA 0.369 4.828 4.460 -0.000 0.000 0.321 20 C C 0.138 174.874 174.990 -0.423 0.000 1.245 20 C CA -1.034 57.702 59.018 -0.470 0.000 1.523 20 C CB 1.526 28.379 27.740 -1.478 0.000 2.178 20 C HN 0.672 nan 8.230 nan 0.000 0.488 21 K N 3.549 123.542 120.400 -0.679 0.000 2.262 21 K HA 0.464 4.784 4.320 -0.000 0.000 0.282 21 K C -0.137 176.319 176.600 -0.239 0.000 1.066 21 K CA -0.208 55.520 56.287 -0.933 0.000 0.901 21 K CB 0.457 31.995 32.500 -1.604 0.000 1.089 21 K HN 0.710 nan 8.250 nan 0.000 0.476 22 M N 3.076 122.625 119.600 -0.084 0.000 2.249 22 M HA 0.060 4.540 4.480 -0.000 0.000 0.340 22 M C 0.468 176.749 176.300 -0.033 0.000 1.166 22 M CA -0.066 55.280 55.300 0.077 0.000 1.115 22 M CB 0.782 33.407 32.600 0.040 0.000 1.606 22 M HN 0.646 nan 8.290 nan 0.000 0.448 23 A N 2.673 125.475 122.820 -0.030 0.000 2.462 23 A HA 0.136 4.456 4.320 -0.000 0.000 0.243 23 A C 0.039 177.592 177.584 -0.051 0.000 1.076 23 A CA -0.646 51.361 52.037 -0.050 0.000 0.773 23 A CB 0.035 18.998 19.000 -0.061 0.000 1.010 23 A HN 0.825 nan 8.150 nan 0.000 0.493 32 Q N -0.058 119.726 119.800 -0.028 0.000 2.169 32 Q HA 0.578 4.918 4.340 -0.000 0.000 0.234 32 Q C -0.554 175.429 176.000 -0.028 0.000 0.980 32 Q CA -0.762 55.063 55.803 0.035 0.000 0.941 32 Q CB 1.901 30.698 28.738 0.099 0.000 1.199 32 Q HN 0.551 nan 8.270 nan 0.000 0.496 33 W N 0.263 121.605 121.300 0.070 0.000 2.316 33 W HA 0.570 5.230 4.660 -0.000 0.000 0.321 33 W C -0.125 176.394 176.519 -0.000 0.000 1.203 33 W CA -0.018 57.351 57.345 0.039 0.000 1.214 33 W CB 1.124 30.634 29.460 0.083 0.000 1.169 33 W HN 0.603 nan 8.180 nan 0.000 0.561 34 A N 2.248 125.166 122.820 0.164 0.000 2.588 34 A HA 0.746 5.066 4.320 -0.000 0.000 0.290 34 A C -1.484 176.091 177.584 -0.014 0.000 1.136 34 A CA -0.956 51.124 52.037 0.072 0.000 0.681 34 A CB 0.846 19.892 19.000 0.077 0.000 1.282 34 A HN 0.562 nan 8.150 nan 0.000 0.421 35 L N 1.459 122.673 121.223 -0.015 0.000 2.418 35 L HA 0.432 4.772 4.340 -0.000 0.000 0.265 35 L C 1.298 178.166 176.870 -0.004 0.000 1.143 35 L CA -0.335 54.482 54.840 -0.039 0.000 0.809 35 L CB 1.351 43.404 42.059 -0.009 0.000 1.124 35 L HN 0.970 nan 8.230 nan 0.000 0.456 36 S N 0.397 116.094 115.700 -0.006 0.000 2.652 36 S HA 0.838 5.307 4.470 -0.000 0.000 0.267 36 S C 0.076 174.740 174.600 0.107 0.000 1.201 36 S CA 0.042 58.329 58.200 0.145 0.000 0.996 36 S CB 1.632 64.914 63.200 0.138 0.000 1.054 36 S HN 1.084 nan 8.310 nan 0.000 0.561 37 G N -1.899 106.974 108.800 0.121 0.000 2.347 37 G HA2 0.527 4.487 3.960 -0.000 0.000 0.321 37 G HA3 0.527 4.487 3.960 -0.000 0.000 0.321 37 G C -0.503 174.433 174.900 0.061 0.000 1.412 37 G CA -0.252 44.893 45.100 0.075 0.000 0.990 37 G HN 1.749 nan 8.290 nan 0.000 0.637 38 G N -1.564 107.270 108.800 0.057 0.000 2.548 38 G HA2 0.849 4.809 3.960 -0.000 0.000 0.301 38 G HA3 0.849 4.809 3.960 -0.000 0.000 0.301 38 G C 0.043 174.978 174.900 0.057 0.000 1.349 38 G CA 0.388 45.515 45.100 0.045 0.000 0.792 38 G HN 1.809 nan 8.290 nan 0.000 0.481 39 G N -1.217 107.611 108.800 0.046 0.000 2.476 39 G HA2 0.527 4.486 3.960 -0.000 0.000 0.269 39 G HA3 0.527 4.486 3.960 -0.000 0.000 0.269 39 G C -0.227 174.699 174.900 0.043 0.000 1.195 39 G CA -0.235 44.896 45.100 0.051 0.000 0.843 39 G HN 0.887 nan 8.290 nan 0.000 0.545 40 V N 2.380 122.323 119.914 0.048 0.000 2.461 40 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 40 V C 0.036 176.149 176.094 0.031 0.000 1.047 40 V CA -0.540 61.785 62.300 0.041 0.000 0.955 40 V CB 1.113 32.966 31.823 0.050 0.000 0.988 40 V HN 0.653 nan 8.190 nan 0.000 0.471 41 E N 5.088 125.302 120.200 0.023 0.000 2.250 41 E HA 0.424 4.774 4.350 -0.000 0.000 0.265 41 E C -2.464 174.146 176.600 0.017 0.000 1.033 41 E CA -2.378 54.033 56.400 0.019 0.000 0.888 41 E CB 0.845 30.553 29.700 0.014 0.000 1.151 41 E HN 0.395 nan 8.360 nan 0.000 0.412 42 P HA 0.055 nan 4.420 nan 0.000 0.265 42 P C 0.627 177.933 177.300 0.011 0.000 1.193 42 P CA 0.972 64.080 63.100 0.013 0.000 0.765 42 P CB 0.342 32.049 31.700 0.011 0.000 0.823 43 G N 1.496 110.303 108.800 0.011 0.000 2.179 43 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 43 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 43 G C 0.001 174.907 174.900 0.011 0.000 0.977 43 G CA -0.214 44.892 45.100 0.010 0.000 0.641 43 G HN 0.571 nan 8.290 nan 0.000 0.533 44 E N 0.538 120.746 120.200 0.013 0.000 2.231 44 E HA 0.498 4.848 4.350 -0.000 0.000 0.277 44 E C 0.599 177.211 176.600 0.021 0.000 0.999 44 E CA -0.823 55.586 56.400 0.014 0.000 0.827 44 E CB 1.049 30.757 29.700 0.014 0.000 1.101 44 E HN 0.338 nan 8.360 nan 0.000 0.393 45 R N 1.792 122.305 120.500 0.021 0.000 2.615 45 R HA 0.150 4.490 4.340 -0.000 0.000 0.270 45 R C 1.731 178.058 176.300 0.045 0.000 1.081 45 R CA -0.124 55.996 56.100 0.033 0.000 1.154 45 R CB 0.471 30.790 30.300 0.032 0.000 1.063 45 R HN 0.635 nan 8.270 nan 0.000 0.519 46 I N -1.341 119.278 120.570 0.081 0.000 2.208 46 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 46 I C 1.855 178.013 176.117 0.069 0.000 1.097 46 I CA 1.552 62.929 61.300 0.129 0.000 1.363 46 I CB -0.324 37.817 38.000 0.235 0.000 1.051 46 I HN 0.686 nan 8.210 nan 0.000 0.413 47 E N 1.176 121.402 120.200 0.044 0.000 2.152 47 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 47 E C 2.201 178.738 176.600 -0.105 0.000 0.983 47 E CA 0.996 57.326 56.400 -0.116 0.000 0.818 47 E CB -0.019 29.654 29.700 -0.045 0.000 0.758 47 E HN 0.670 nan 8.360 nan 0.000 0.467 48 E N 0.088 120.265 120.200 -0.039 0.000 2.077 48 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 48 E C 1.916 178.492 176.600 -0.039 0.000 0.989 48 E CA 1.056 57.437 56.400 -0.032 0.000 0.800 48 E CB -0.111 29.584 29.700 -0.008 0.000 0.746 48 E HN 0.288 nan 8.360 nan 0.000 0.452 49 A N 1.086 123.889 122.820 -0.028 0.000 1.902 49 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 49 A C 2.151 179.705 177.584 -0.051 0.000 1.181 49 A CA 1.291 53.316 52.037 -0.020 0.000 0.623 49 A CB -0.679 18.328 19.000 0.011 0.000 0.818 49 A HN 0.386 nan 8.150 nan 0.000 0.443 50 L N -0.149 121.004 121.223 -0.117 0.000 2.017 50 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 50 L C 2.530 179.319 176.870 -0.135 0.000 1.073 50 L CA 1.998 56.727 54.840 -0.186 0.000 0.745 50 L CB -0.452 41.317 42.059 -0.482 0.000 0.894 50 L HN 0.339 nan 8.230 nan 0.000 0.432 51 R N -0.941 119.482 120.500 -0.127 0.000 2.096 51 R HA -0.172 4.167 4.340 -0.000 0.000 0.235 51 R C 2.441 178.712 176.300 -0.048 0.000 1.127 51 R CA 1.537 57.588 56.100 -0.082 0.000 0.968 51 R CB -0.461 29.797 30.300 -0.069 0.000 0.861 51 R HN 0.400 nan 8.270 nan 0.000 0.440 52 R N 1.159 121.635 120.500 -0.040 0.000 2.073 52 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 52 R C 1.831 178.120 176.300 -0.018 0.000 1.134 52 R CA 1.484 57.570 56.100 -0.024 0.000 0.952 52 R CB -0.005 30.285 30.300 -0.018 0.000 0.850 52 R HN 0.123 nan 8.270 nan 0.000 0.433 53 E N 0.660 120.849 120.200 -0.019 0.000 2.085 53 E HA -0.204 4.145 4.350 -0.000 0.000 0.194 53 E C 2.095 178.698 176.600 0.006 0.000 0.994 53 E CA 1.361 57.759 56.400 -0.004 0.000 0.801 53 E CB -0.191 29.512 29.700 0.004 0.000 0.743 53 E HN 0.489 nan 8.360 nan 0.000 0.453 54 I N 0.636 121.200 120.570 -0.009 0.000 2.179 54 I HA -0.283 3.887 4.170 -0.000 0.000 0.242 54 I C 2.692 178.808 176.117 -0.001 0.000 1.088 54 I CA 1.093 62.390 61.300 -0.005 0.000 1.357 54 I CB -0.229 37.756 38.000 -0.024 0.000 1.051 54 I HN 0.016 nan 8.210 nan 0.000 0.409 55 R N 0.623 121.118 120.500 -0.009 0.000 2.083 55 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 55 R C 2.224 178.524 176.300 -0.001 0.000 1.137 55 R CA 1.826 57.923 56.100 -0.006 0.000 0.951 55 R CB -0.368 29.926 30.300 -0.009 0.000 0.851 55 R HN 0.476 nan 8.270 nan 0.000 0.434 56 E N -0.072 120.127 120.200 -0.002 0.000 2.051 56 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 56 E C 1.695 178.297 176.600 0.003 0.000 0.991 56 E CA 0.980 57.377 56.400 -0.005 0.000 0.799 56 E CB 0.124 29.815 29.700 -0.015 0.000 0.748 56 E HN 0.283 nan 8.360 nan 0.000 0.449 57 E N -0.377 119.841 120.200 0.029 0.000 2.460 57 E HA 0.085 4.435 4.350 -0.000 0.000 0.200 57 E C 1.595 178.276 176.600 0.135 0.000 1.011 57 E CA 0.281 56.732 56.400 0.084 0.000 0.912 57 E CB 0.754 30.531 29.700 0.128 0.000 0.953 57 E HN 0.270 nan 8.360 nan 0.000 0.494 58 L N -0.743 120.511 121.223 0.051 0.000 2.817 58 L HA 0.338 4.678 4.340 -0.000 0.000 0.248 58 L C 0.870 177.720 176.870 -0.034 0.000 1.133 58 L CA 0.132 54.958 54.840 -0.023 0.000 0.935 58 L CB 0.625 42.648 42.059 -0.059 0.000 1.266 58 L HN 0.048 nan 8.230 nan 0.000 0.535 59 G N 0.880 109.676 108.800 -0.007 0.000 2.712 59 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.683 59 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.683 59 G C 0.048 174.945 174.900 -0.004 0.000 1.320 59 G CA -0.464 44.633 45.100 -0.005 0.000 0.847 59 G HN 0.145 nan 8.290 nan 0.000 0.553 60 E N -0.162 120.038 120.200 0.000 0.000 2.479 60 E HA 0.012 4.361 4.350 -0.000 0.000 0.193 60 E C 1.896 178.498 176.600 0.003 0.000 1.049 60 E CA 0.264 56.664 56.400 0.000 0.000 0.870 60 E CB 0.348 30.049 29.700 0.001 0.000 0.944 60 E HN 0.478 nan 8.360 nan 0.000 0.492 61 Q N 0.221 120.025 119.800 0.005 0.000 2.354 61 Q HA 0.065 4.404 4.340 -0.000 0.000 0.203 61 Q C 0.872 176.878 176.000 0.010 0.000 0.933 61 Q CA -0.020 55.788 55.803 0.008 0.000 0.901 61 Q CB 0.037 28.783 28.738 0.014 0.000 1.007 61 Q HN 0.193 nan 8.270 nan 0.000 0.495 62 L N 1.393 122.624 121.223 0.013 0.000 2.453 62 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 62 L C -0.472 176.407 176.870 0.014 0.000 1.182 62 L CA 0.477 55.332 54.840 0.025 0.000 0.858 62 L CB 0.331 42.411 42.059 0.034 0.000 1.120 62 L HN -0.040 nan 8.230 nan 0.000 0.474 63 I N 6.252 126.829 120.570 0.011 0.000 2.418 63 I HA 0.292 4.461 4.170 -0.000 0.000 0.287 63 I C -0.733 175.387 176.117 0.004 0.000 1.008 63 I CA -0.505 60.796 61.300 0.001 0.000 1.104 63 I CB 1.415 39.410 38.000 -0.008 0.000 1.264 63 I HN 0.451 nan 8.210 nan 0.000 0.438 64 L N 5.221 126.446 121.223 0.004 0.000 2.312 64 L HA 0.313 4.653 4.340 -0.000 0.000 0.281 64 L C 1.262 178.133 176.870 0.001 0.000 1.070 64 L CA -0.112 54.733 54.840 0.007 0.000 0.805 64 L CB 1.772 43.834 42.059 0.005 0.000 1.174 64 L HN 0.742 nan 8.230 nan 0.000 0.434 65 S N -0.238 115.462 115.700 0.000 0.000 2.483 65 S HA 0.106 4.576 4.470 -0.000 0.000 0.221 65 S C 0.172 174.777 174.600 0.008 0.000 1.030 65 S CA -0.104 58.095 58.200 -0.002 0.000 0.925 65 S CB 0.290 63.483 63.200 -0.012 0.000 0.795 65 S HN 0.693 nan 8.310 nan 0.000 0.511 66 D N -0.361 120.049 120.400 0.017 0.000 2.927 66 D HA 0.538 5.177 4.640 -0.000 0.000 0.219 66 D C -1.783 174.548 176.300 0.052 0.000 1.248 66 D CA -0.401 53.618 54.000 0.033 0.000 0.861 66 D CB 1.705 42.524 40.800 0.031 0.000 1.677 66 D HN 0.239 nan 8.370 nan 0.000 0.511 67 I N 2.227 122.841 120.570 0.073 0.000 2.478 67 I HA 0.393 4.563 4.170 -0.000 0.000 0.287 67 I C -0.670 175.565 176.117 0.196 0.000 1.042 67 I CA -0.430 60.942 61.300 0.121 0.000 1.067 67 I CB 2.323 40.354 38.000 0.052 0.000 1.233 67 I HN 0.171 nan 8.210 nan 0.000 0.431 68 T N 6.157 120.873 114.554 0.270 0.000 2.928 68 T HA 0.372 4.722 4.350 -0.000 0.000 0.296 68 T C -2.697 172.169 174.700 0.276 0.000 1.000 68 T CA -1.436 60.812 62.100 0.246 0.000 0.989 68 T CB 2.077 71.038 68.868 0.156 0.000 1.005 68 T HN 0.169 nan 8.240 nan 0.000 0.442 69 P HA 0.061 nan 4.420 nan 0.000 0.265 69 P C -0.589 176.752 177.300 0.068 0.000 1.193 69 P CA -0.113 62.897 63.100 -0.149 0.000 0.765 69 P CB 0.729 32.332 31.700 -0.162 0.000 0.823 70 W N 4.360 125.575 121.300 -0.142 0.000 3.411 70 W HA 0.287 4.946 4.660 -0.000 0.000 0.247 70 W C -0.038 176.454 176.519 -0.046 0.000 0.941 70 W CA 1.141 58.455 57.345 -0.051 0.000 2.293 70 W CB -0.205 29.246 29.460 -0.014 0.000 1.210 70 W HN 0.281 nan 8.180 nan 0.000 0.584 71 T N -0.290 113.908 114.554 -0.593 0.000 2.731 71 T HA 0.534 4.884 4.350 -0.000 0.000 0.300 71 T C -1.702 172.783 174.700 -0.359 0.000 1.283 71 T CA -0.399 61.283 62.100 -0.697 0.000 1.005 71 T CB 0.580 68.679 68.868 -1.281 0.000 1.420 71 T HN 0.153 nan 8.240 nan 0.000 0.503 72 F N 0.227 119.972 119.950 -0.343 0.000 2.629 72 F HA 0.940 5.467 4.527 -0.001 0.000 0.316 72 F C -0.598 175.119 175.800 -0.139 0.000 1.081 72 F CA -1.188 56.699 58.000 -0.189 0.000 0.954 72 F CB 1.335 40.251 39.000 -0.140 0.000 1.337 72 F HN 0.876 nan 8.300 nan 0.000 0.474 73 R N 0.163 120.698 120.500 0.058 0.000 2.728 73 R HA 0.555 4.894 4.340 -0.000 0.000 0.274 73 R C -2.192 174.091 176.300 -0.028 0.000 1.030 73 R CA -0.927 55.169 56.100 -0.006 0.000 0.876 73 R CB 1.628 31.915 30.300 -0.021 0.000 1.259 73 R HN 0.744 nan 8.270 nan 0.000 0.468 74 D N 0.034 120.380 120.400 -0.091 0.000 2.384 74 D HA 0.603 5.242 4.640 -0.000 0.000 0.250 74 D C -0.969 175.123 176.300 -0.348 0.000 1.029 74 D CA -0.239 53.587 54.000 -0.291 0.000 0.990 74 D CB 1.636 42.353 40.800 -0.138 0.000 1.175 74 D HN 0.499 nan 8.370 nan 0.000 0.532 75 D N -1.132 118.976 120.400 -0.486 0.000 2.609 75 D HA 0.500 5.139 4.640 -0.000 0.000 0.239 75 D C -1.816 174.390 176.300 -0.157 0.000 1.229 75 D CA -0.614 53.208 54.000 -0.297 0.000 0.808 75 D CB 1.895 42.445 40.800 -0.416 0.000 1.448 75 D HN 0.388 nan 8.370 nan 0.000 0.433 76 I N 1.561 122.120 120.570 -0.018 0.000 2.498 76 I HA 0.569 4.738 4.170 -0.000 0.000 0.290 76 I C -1.333 174.800 176.117 0.026 0.000 1.032 76 I CA -0.341 60.992 61.300 0.056 0.000 1.073 76 I CB 1.105 39.164 38.000 0.098 0.000 1.251 76 I HN 0.226 nan 8.210 nan 0.000 0.426 77 R N 6.982 127.499 120.500 0.028 0.000 2.795 77 R HA 0.615 4.955 4.340 -0.000 0.000 0.275 77 R C -1.352 174.956 176.300 0.014 0.000 0.981 77 R CA -0.816 55.296 56.100 0.020 0.000 0.917 77 R CB 1.925 32.238 30.300 0.022 0.000 1.202 77 R HN 0.592 nan 8.270 nan 0.000 0.469 78 I N 1.769 122.341 120.570 0.002 0.000 2.354 78 I HA 0.303 4.472 4.170 -0.000 0.000 0.286 78 I C 0.254 176.349 176.117 -0.037 0.000 1.007 78 I CA -0.496 60.801 61.300 -0.005 0.000 1.167 78 I CB 1.478 39.481 38.000 0.005 0.000 1.320 78 I HN 0.217 nan 8.210 nan 0.000 0.458 79 K N 5.143 125.495 120.400 -0.080 0.000 2.138 79 K HA 0.548 4.868 4.320 -0.000 0.000 0.263 79 K C -0.498 175.981 176.600 -0.200 0.000 0.965 79 K CA -0.401 55.773 56.287 -0.187 0.000 0.868 79 K CB 1.371 33.669 32.500 -0.337 0.000 1.083 79 K HN 0.628 nan 8.250 nan 0.000 0.443 80 T N 1.073 115.517 114.554 -0.184 0.000 2.842 80 T HA 0.306 4.656 4.350 -0.000 0.000 0.308 80 T C -0.235 174.404 174.700 -0.102 0.000 1.041 80 T CA -0.700 61.355 62.100 -0.075 0.000 0.964 80 T CB -0.052 68.805 68.868 -0.018 0.000 0.972 80 T HN 0.380 nan 8.240 nan 0.000 0.460 85 R N 0.970 121.557 120.500 0.145 0.000 2.856 85 R HA 0.741 5.081 4.340 -0.000 0.000 0.258 85 R C -0.251 176.172 176.300 0.206 0.000 1.066 85 R CA -0.617 55.560 56.100 0.130 0.000 1.045 85 R CB 1.042 31.387 30.300 0.074 0.000 1.178 85 R HN 0.431 nan 8.270 nan 0.000 0.499 86 Q N 0.877 120.757 119.800 0.134 0.000 2.256 86 Q HA 0.318 4.658 4.340 -0.000 0.000 0.257 86 Q C -1.069 175.009 176.000 0.131 0.000 0.936 86 Q CA -0.459 55.410 55.803 0.110 0.000 0.903 86 Q CB 1.898 30.669 28.738 0.056 0.000 1.263 86 Q HN 0.595 nan 8.270 nan 0.000 0.440 87 E N 1.993 122.273 120.200 0.134 0.000 2.343 87 E HA 0.197 4.546 4.350 -0.000 0.000 0.278 87 E C -1.289 175.357 176.600 0.077 0.000 0.910 87 E CA -0.446 56.038 56.400 0.141 0.000 0.757 87 E CB 1.662 31.532 29.700 0.282 0.000 1.218 87 E HN 0.475 nan 8.360 nan 0.000 0.435 88 E N 2.839 123.079 120.200 0.067 0.000 2.354 88 E HA 0.305 4.655 4.350 -0.000 0.000 0.269 88 E C -0.488 176.155 176.600 0.072 0.000 1.036 88 E CA -0.120 56.313 56.400 0.055 0.000 0.876 88 E CB 1.393 31.123 29.700 0.050 0.000 1.009 88 E HN 0.374 nan 8.360 nan 0.000 0.416 89 I N 3.117 123.727 120.570 0.066 0.000 2.498 89 I HA 0.229 4.399 4.170 -0.000 0.000 0.290 89 I C -1.630 174.549 176.117 0.105 0.000 1.032 89 I CA -0.983 60.364 61.300 0.080 0.000 1.073 89 I CB 0.976 39.005 38.000 0.047 0.000 1.251 89 I HN 0.507 nan 8.210 nan 0.000 0.426 90 Y N 8.469 128.759 120.300 -0.017 0.000 2.341 90 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 90 Y C -1.018 174.846 175.900 -0.061 0.000 0.997 90 Y CA -0.656 57.417 58.100 -0.045 0.000 1.149 90 Y CB 1.087 39.525 38.460 -0.036 0.000 1.171 90 Y HN 0.500 nan 8.280 nan 0.000 0.494 91 M N 7.047 126.260 119.600 -0.644 0.000 2.535 91 M HA 0.500 4.980 4.480 -0.000 0.000 0.314 91 M C -1.283 174.524 176.300 -0.822 0.000 1.153 91 M CA -0.691 54.261 55.300 -0.580 0.000 0.924 91 M CB 2.335 34.727 32.600 -0.348 0.000 1.710 91 M HN 0.484 nan 8.290 nan 0.000 0.451 92 I N 2.511 122.786 120.570 -0.493 0.000 2.362 92 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 92 I C -1.336 174.722 176.117 -0.099 0.000 0.994 92 I CA -0.754 60.349 61.300 -0.329 0.000 1.158 92 I CB 0.920 38.814 38.000 -0.177 0.000 1.315 92 I HN 0.468 nan 8.210 nan 0.000 0.451 93 Y N 6.617 126.906 120.300 -0.018 0.000 2.341 93 Y HA 0.450 5.000 4.550 -0.000 0.000 0.340 93 Y C -0.014 175.921 175.900 0.059 0.000 0.997 93 Y CA -1.106 57.010 58.100 0.026 0.000 1.149 93 Y CB 0.801 39.277 38.460 0.027 0.000 1.171 93 Y HN 0.313 nan 8.280 nan 0.000 0.494 94 L N 6.122 127.482 121.223 0.229 0.000 2.277 94 L HA 0.514 4.854 4.340 -0.000 0.000 0.284 94 L C -0.612 176.329 176.870 0.117 0.000 1.028 94 L CA -0.380 54.525 54.840 0.109 0.000 0.835 94 L CB 0.732 42.843 42.059 0.086 0.000 1.215 94 L HN 0.496 nan 8.230 nan 0.000 0.425 95 I N 3.006 123.594 120.570 0.028 0.000 2.321 95 I HA 0.368 4.538 4.170 -0.000 0.000 0.291 95 I C -0.558 175.643 176.117 0.140 0.000 0.998 95 I CA -0.213 61.189 61.300 0.170 0.000 1.227 95 I CB 1.060 39.188 38.000 0.213 0.000 1.368 95 I HN 0.318 nan 8.210 nan 0.000 0.466 96 F N 3.399 123.484 119.950 0.225 0.000 2.443 96 F HA 0.338 4.865 4.527 -0.001 0.000 0.335 96 F C 0.430 176.349 175.800 0.198 0.000 1.104 96 F CA -0.797 57.328 58.000 0.209 0.000 1.013 96 F CB 1.233 40.312 39.000 0.132 0.000 1.136 96 F HN 0.384 nan 8.300 nan 0.000 0.470 97 D N 2.127 122.736 120.400 0.349 0.000 2.312 97 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 97 D C -0.904 175.501 176.300 0.176 0.000 1.150 97 D CA 0.257 54.369 54.000 0.187 0.000 0.870 97 D CB 1.564 42.407 40.800 0.073 0.000 1.153 97 D HN 0.506 nan 8.370 nan 0.000 0.457 98 C N 3.955 123.331 119.300 0.127 0.000 2.397 98 C HA 0.492 4.951 4.460 -0.000 0.000 0.325 98 C C -0.716 174.306 174.990 0.054 0.000 1.201 98 C CA -0.459 58.614 59.018 0.092 0.000 1.377 98 C CB 0.129 27.921 27.740 0.086 0.000 2.038 98 C HN 0.335 nan 8.230 nan 0.000 0.457 99 V N 6.686 126.620 119.914 0.032 0.000 2.407 99 V HA 0.571 4.691 4.120 -0.000 0.000 0.278 99 V C 0.563 176.663 176.094 0.011 0.000 1.037 99 V CA 0.009 62.311 62.300 0.003 0.000 0.900 99 V CB 1.771 33.585 31.823 -0.016 0.000 0.983 99 V HN 1.015 nan 8.190 nan 0.000 0.459 100 S N 3.658 119.365 115.700 0.013 0.000 2.565 100 S HA 0.671 5.141 4.470 -0.000 0.000 0.290 100 S C 0.835 175.406 174.600 -0.049 0.000 1.150 100 S CA -0.026 58.181 58.200 0.013 0.000 1.058 100 S CB 1.949 65.201 63.200 0.088 0.000 1.032 100 S HN 0.954 nan 8.310 nan 0.000 0.510 101 A N 1.897 124.691 122.820 -0.044 0.000 2.072 101 A HA 0.202 4.521 4.320 -0.000 0.000 0.216 101 A C 0.763 178.290 177.584 -0.095 0.000 1.156 101 A CA 0.781 52.780 52.037 -0.063 0.000 0.701 101 A CB -0.852 18.124 19.000 -0.040 0.000 0.816 101 A HN 1.003 nan 8.150 nan 0.000 0.458 102 N N -2.140 116.498 118.700 -0.104 0.000 3.157 102 N HA 0.392 5.132 4.740 -0.000 0.000 0.291 102 N C -0.605 174.776 175.510 -0.215 0.000 1.515 102 N CA -0.921 52.044 53.050 -0.142 0.000 0.807 102 N CB 0.511 38.952 38.487 -0.077 0.000 1.672 102 N HN -0.040 nan 8.380 nan 0.000 0.592 103 R N -0.935 119.421 120.500 -0.240 0.000 2.748 103 R HA 0.278 4.618 4.340 -0.000 0.000 0.395 103 R C -1.178 175.178 176.300 0.094 0.000 1.128 103 R CA -0.484 55.450 56.100 -0.277 0.000 1.042 103 R CB 0.060 29.885 30.300 -0.793 0.000 1.392 103 R HN 0.467 nan 8.270 nan 0.000 0.582 104 D N 1.720 122.167 120.400 0.077 0.000 2.441 104 D HA 0.174 4.814 4.640 -0.000 0.000 0.221 104 D C 0.030 176.369 176.300 0.065 0.000 1.156 104 D CA 0.202 54.250 54.000 0.080 0.000 0.896 104 D CB 0.917 41.738 40.800 0.035 0.000 1.028 104 D HN 0.052 nan 8.370 nan 0.000 0.509 105 I N 1.343 121.931 120.570 0.029 0.000 2.412 105 I HA 0.240 4.410 4.170 -0.000 0.000 0.296 105 I C 0.057 176.080 176.117 -0.155 0.000 0.987 105 I CA -0.758 60.426 61.300 -0.195 0.000 1.180 105 I CB 1.751 39.310 38.000 -0.735 0.000 1.340 105 I HN 0.295 nan 8.210 nan 0.000 0.455 106 C N 8.570 127.806 119.300 -0.107 0.000 2.383 106 C HA 0.573 5.033 4.460 -0.000 0.000 0.330 106 C C 0.189 175.175 174.990 -0.007 0.000 1.168 106 C CA -0.616 58.393 59.018 -0.014 0.000 1.374 106 C CB -0.727 27.024 27.740 0.018 0.000 2.014 106 C HN 0.660 nan 8.230 nan 0.000 0.439 107 I N 4.463 125.062 120.570 0.047 0.000 2.662 107 I HA 0.591 4.761 4.170 -0.000 0.000 0.291 107 I C 0.108 176.280 176.117 0.092 0.000 1.046 107 I CA 0.068 61.433 61.300 0.109 0.000 1.361 107 I CB 0.634 38.764 38.000 0.215 0.000 1.429 107 I HN 0.515 nan 8.210 nan 0.000 0.558 108 N N 2.075 120.823 118.700 0.079 0.000 2.938 108 N HA 0.162 4.902 4.740 -0.000 0.000 0.335 108 N C 0.241 175.742 175.510 -0.016 0.000 1.358 108 N CA -0.262 52.797 53.050 0.015 0.000 0.812 108 N CB 0.424 38.900 38.487 -0.020 0.000 1.233 108 N HN 0.806 nan 8.380 nan 0.000 0.593 109 D N -0.714 119.652 120.400 -0.057 0.000 2.348 109 D HA -0.100 4.539 4.640 -0.000 0.000 0.216 109 D C 1.045 177.250 176.300 -0.159 0.000 0.970 109 D CA 0.897 54.852 54.000 -0.076 0.000 0.889 109 D CB -0.039 40.725 40.800 -0.060 0.000 0.912 109 D HN 0.612 nan 8.370 nan 0.000 0.524 110 E N -1.183 118.835 120.200 -0.303 0.000 2.274 110 E HA -0.030 4.320 4.350 -0.000 0.000 0.194 110 E C -0.440 175.764 176.600 -0.660 0.000 0.996 110 E CA 0.410 56.474 56.400 -0.560 0.000 0.840 110 E CB 0.158 29.345 29.700 -0.856 0.000 0.772 110 E HN 0.201 nan 8.360 nan 0.000 0.491 111 F N -0.413 119.506 119.950 -0.052 0.000 2.551 111 F HA 0.276 4.803 4.527 -0.000 0.000 0.316 111 F C 0.917 176.679 175.800 -0.064 0.000 1.089 111 F CA -0.851 57.105 58.000 -0.073 0.000 0.915 111 F CB 1.664 40.630 39.000 -0.056 0.000 1.186 111 F HN -0.226 nan 8.300 nan 0.000 0.456 112 Q N 0.164 120.023 119.800 0.099 0.000 2.376 112 Q HA 0.096 4.436 4.340 -0.000 0.000 0.206 112 Q C -0.618 175.380 176.000 -0.003 0.000 0.921 112 Q CA 0.773 56.580 55.803 0.007 0.000 0.911 112 Q CB 0.621 29.318 28.738 -0.068 0.000 1.032 112 Q HN 0.768 nan 8.270 nan 0.000 0.510 113 D N -1.906 118.473 120.400 -0.035 0.000 2.725 113 D HA 0.212 4.852 4.640 -0.000 0.000 0.292 113 D C -1.858 174.446 176.300 0.006 0.000 1.288 113 D CA -0.442 53.535 54.000 -0.038 0.000 0.784 113 D CB 0.957 41.693 40.800 -0.107 0.000 1.308 113 D HN 0.089 nan 8.370 nan 0.000 0.429 114 Y N -1.247 119.084 120.300 0.052 0.000 2.638 114 Y HA 0.872 5.421 4.550 -0.000 0.000 0.335 114 Y C -1.801 174.209 175.900 0.184 0.000 1.155 114 Y CA -1.071 57.070 58.100 0.069 0.000 1.046 114 Y CB 1.094 39.463 38.460 -0.152 0.000 1.303 114 Y HN 0.551 nan 8.280 nan 0.000 0.460 115 A N 0.743 123.657 122.820 0.156 0.000 2.574 115 A HA 0.616 4.935 4.320 -0.000 0.000 0.297 115 A C -2.525 174.954 177.584 -0.176 0.000 1.062 115 A CA -0.779 51.246 52.037 -0.020 0.000 0.686 115 A CB 0.825 19.742 19.000 -0.138 0.000 1.285 115 A HN 0.760 nan 8.150 nan 0.000 0.403 116 W N 1.877 123.202 121.300 0.042 0.000 2.316 116 W HA 0.552 5.212 4.660 -0.000 0.000 0.308 116 W C -0.458 176.034 176.519 -0.044 0.000 1.106 116 W CA -0.309 57.039 57.345 0.004 0.000 1.262 116 W CB 1.875 31.349 29.460 0.023 0.000 1.233 116 W HN 0.458 nan 8.180 nan 0.000 0.447 117 V N 5.010 124.988 119.914 0.105 0.000 2.495 117 V HA 0.346 4.465 4.120 -0.000 0.000 0.298 117 V C 0.255 176.415 176.094 0.110 0.000 1.031 117 V CA -1.627 60.682 62.300 0.015 0.000 0.871 117 V CB 1.355 33.027 31.823 -0.252 0.000 0.988 117 V HN 0.242 nan 8.190 nan 0.000 0.432 118 K N 4.673 125.129 120.400 0.094 0.000 2.295 118 K HA 0.253 4.572 4.320 -0.000 0.000 0.270 118 K C -1.681 174.976 176.600 0.094 0.000 1.011 118 K CA -1.835 54.516 56.287 0.107 0.000 0.953 118 K CB 1.216 33.756 32.500 0.067 0.000 0.956 118 K HN 0.270 nan 8.250 nan 0.000 0.477 119 P HA -0.198 nan 4.420 nan 0.000 0.216 119 P C 0.960 178.258 177.300 -0.003 0.000 1.150 119 P CA 1.304 64.418 63.100 0.024 0.000 0.837 119 P CB 0.206 31.921 31.700 0.024 0.000 0.786 120 E N 0.324 120.533 120.200 0.016 0.000 2.409 120 E HA -0.180 4.169 4.350 -0.000 0.000 0.198 120 E C 1.057 177.665 176.600 0.014 0.000 1.024 120 E CA 1.162 57.567 56.400 0.008 0.000 0.861 120 E CB -0.670 29.036 29.700 0.010 0.000 0.788 120 E HN 0.405 nan 8.360 nan 0.000 0.521 121 E N 0.334 120.553 120.200 0.031 0.000 2.498 121 E HA 0.172 4.522 4.350 -0.000 0.000 0.203 121 E C 1.981 178.642 176.600 0.102 0.000 1.013 121 E CA -0.235 56.200 56.400 0.060 0.000 0.927 121 E CB 0.189 29.941 29.700 0.085 0.000 1.012 121 E HN 0.205 nan 8.360 nan 0.000 0.482 122 L N 0.886 122.127 121.223 0.030 0.000 2.079 122 L HA -0.199 4.140 4.340 -0.000 0.000 0.210 122 L C 2.514 179.425 176.870 0.068 0.000 1.081 122 L CA 1.338 56.176 54.840 -0.003 0.000 0.752 122 L CB -0.429 41.576 42.059 -0.091 0.000 0.896 122 L HN 0.144 nan 8.230 nan 0.000 0.433 123 A N -0.346 122.497 122.820 0.037 0.000 2.121 123 A HA -0.077 4.242 4.320 -0.000 0.000 0.218 123 A C 2.176 179.773 177.584 0.022 0.000 1.154 123 A CA 0.970 53.023 52.037 0.026 0.000 0.679 123 A CB -0.528 18.475 19.000 0.005 0.000 0.795 123 A HN 0.409 nan 8.150 nan 0.000 0.458 124 L N -1.796 119.441 121.223 0.023 0.000 2.376 124 L HA -0.010 4.330 4.340 -0.000 0.000 0.219 124 L C 0.349 177.086 176.870 -0.222 0.000 1.133 124 L CA 0.133 54.916 54.840 -0.096 0.000 0.816 124 L CB -0.350 41.618 42.059 -0.153 0.000 0.933 124 L HN 0.387 nan 8.230 nan 0.000 0.449 125 Y N -0.368 119.828 120.300 -0.173 0.000 2.307 125 Y HA 0.073 4.622 4.550 -0.000 0.000 0.324 125 Y C 0.542 176.402 175.900 -0.066 0.000 1.238 125 Y CA -0.783 57.171 58.100 -0.243 0.000 1.280 125 Y CB 0.674 38.877 38.460 -0.428 0.000 1.248 125 Y HN -0.148 nan 8.280 nan 0.000 0.508 126 D N 3.183 123.680 120.400 0.161 0.000 2.517 126 D HA 0.188 4.828 4.640 -0.000 0.000 0.220 126 D C -0.984 175.510 176.300 0.324 0.000 1.158 126 D CA 0.081 54.217 54.000 0.226 0.000 0.992 126 D CB -0.524 40.417 40.800 0.235 0.000 1.058 126 D HN 0.368 nan 8.370 nan 0.000 0.516 127 L N 2.545 123.904 121.223 0.228 0.000 2.375 127 L HA 0.294 4.633 4.340 -0.000 0.000 0.271 127 L C 1.112 178.070 176.870 0.148 0.000 1.107 127 L CA -1.152 53.812 54.840 0.207 0.000 0.806 127 L CB 0.603 42.740 42.059 0.131 0.000 1.146 127 L HN 0.355 nan 8.230 nan 0.000 0.447 128 N N 1.136 119.913 118.700 0.129 0.000 2.381 128 N HA 0.070 4.810 4.740 -0.000 0.000 0.254 128 N C 0.701 176.258 175.510 0.080 0.000 1.264 128 N CA -0.656 52.449 53.050 0.091 0.000 0.942 128 N CB 0.662 39.194 38.487 0.074 0.000 1.190 128 N HN 0.295 nan 8.380 nan 0.000 0.495 129 V N 0.233 120.189 119.914 0.070 0.000 2.252 129 V HA -0.288 3.831 4.120 -0.000 0.000 0.249 129 V C 2.441 178.590 176.094 0.091 0.000 1.056 129 V CA 2.796 65.139 62.300 0.072 0.000 1.022 129 V CB -1.476 30.380 31.823 0.053 0.000 0.641 129 V HN 0.884 nan 8.190 nan 0.000 0.445 130 A N -0.814 122.054 122.820 0.079 0.000 1.933 130 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 130 A C 2.365 179.989 177.584 0.066 0.000 1.175 130 A CA 2.502 54.585 52.037 0.078 0.000 0.628 130 A CB -0.854 18.127 19.000 -0.032 0.000 0.814 130 A HN 0.533 nan 8.150 nan 0.000 0.444 131 T N -0.596 113.986 114.554 0.047 0.000 2.812 131 T HA -0.078 4.271 4.350 -0.000 0.000 0.264 131 T C 2.056 176.790 174.700 0.057 0.000 1.042 131 T CA 1.250 63.374 62.100 0.040 0.000 1.140 131 T CB -0.193 68.698 68.868 0.039 0.000 0.870 131 T HN 0.499 nan 8.240 nan 0.000 0.445 132 R N 0.210 120.757 120.500 0.078 0.000 2.081 132 R HA -0.096 4.243 4.340 -0.000 0.000 0.235 132 R C 2.435 178.795 176.300 0.102 0.000 1.131 132 R CA 1.283 57.428 56.100 0.075 0.000 0.960 132 R CB -0.492 29.859 30.300 0.084 0.000 0.856 132 R HN 0.544 nan 8.270 nan 0.000 0.436 133 H N 0.120 119.212 119.070 0.038 0.000 2.319 133 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 133 H C 1.532 176.898 175.328 0.065 0.000 1.092 133 H CA 1.918 57.994 56.048 0.047 0.000 1.302 133 H CB 0.329 30.125 29.762 0.057 0.000 1.373 133 H HN 0.127 nan 8.280 nan 0.000 0.497 134 T N 1.339 115.942 114.554 0.081 0.000 2.708 134 T HA -0.113 4.237 4.350 -0.000 0.000 0.266 134 T C 2.366 177.124 174.700 0.097 0.000 1.037 134 T CA 1.185 63.350 62.100 0.108 0.000 1.146 134 T CB -0.257 68.694 68.868 0.138 0.000 0.865 134 T HN 0.230 nan 8.240 nan 0.000 0.435 135 L N 0.695 121.923 121.223 0.008 0.000 2.093 135 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 135 L C 3.034 179.859 176.870 -0.074 0.000 1.085 135 L CA 1.065 55.859 54.840 -0.077 0.000 0.755 135 L CB -0.663 41.326 42.059 -0.116 0.000 0.904 135 L HN 0.232 nan 8.230 nan 0.000 0.435 136 A N 0.241 123.029 122.820 -0.053 0.000 1.933 136 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 136 A C 2.255 179.807 177.584 -0.054 0.000 1.175 136 A CA 1.298 53.300 52.037 -0.058 0.000 0.628 136 A CB -0.643 18.328 19.000 -0.048 0.000 0.814 136 A HN 0.352 nan 8.150 nan 0.000 0.444 137 L N -1.075 120.114 121.223 -0.055 0.000 2.083 137 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 137 L C 2.436 179.405 176.870 0.165 0.000 1.083 137 L CA 1.626 56.485 54.840 0.033 0.000 0.752 137 L CB -0.273 41.802 42.059 0.026 0.000 0.899 137 L HN 0.243 nan 8.230 nan 0.000 0.433 138 K N 0.437 120.903 120.400 0.111 0.000 2.486 138 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 138 K C 1.118 177.644 176.600 -0.123 0.000 1.033 138 K CA 0.774 56.989 56.287 -0.119 0.000 1.004 138 K CB -0.184 32.076 32.500 -0.400 0.000 0.798 138 K HN 0.273 nan 8.250 nan 0.000 0.495 139 G N 0.195 108.951 108.800 -0.074 0.000 2.147 139 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 139 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 139 G C 0.486 175.324 174.900 -0.104 0.000 1.005 139 G CA 0.517 45.574 45.100 -0.071 0.000 0.713 139 G HN 0.317 nan 8.290 nan 0.000 0.515 140 L N -1.615 119.515 121.223 -0.154 0.000 2.513 140 L HA 0.477 4.817 4.340 -0.000 0.000 0.222 140 L C 1.340 178.125 176.870 -0.140 0.000 1.096 140 L CA 0.068 54.789 54.840 -0.199 0.000 0.857 140 L CB 0.075 41.901 42.059 -0.388 0.000 1.026 140 L HN 0.316 nan 8.230 nan 0.000 0.469 141 L N 0.000 121.162 121.223 -0.102 0.000 2.949 141 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 141 L CA 0.000 54.801 54.840 -0.066 0.000 0.813 141 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502