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 2r8e_1_H DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.887 176.870 0.029 0.000 1.165 8 L CA 0.000 54.854 54.840 0.023 0.000 0.813 8 L CB 0.000 42.069 42.059 0.016 0.000 0.961 9 A N 1.581 124.416 122.820 0.025 0.000 2.454 9 A HA 0.722 5.040 4.320 -0.002 0.000 0.260 9 A C 0.425 178.029 177.584 0.033 0.000 1.106 9 A CA 0.604 52.658 52.037 0.028 0.000 0.780 9 A CB 0.173 19.183 19.000 0.017 0.000 1.044 9 A HN 0.772 nan 8.150 nan 0.000 0.498 10 T N -1.453 113.132 114.554 0.052 0.000 2.907 10 T HA 0.338 4.687 4.350 -0.002 0.000 0.290 10 T C 0.971 175.686 174.700 0.025 0.000 1.066 10 T CA -0.045 62.094 62.100 0.065 0.000 1.012 10 T CB 0.708 69.661 68.868 0.141 0.000 1.184 10 T HN 1.379 nan 8.240 nan 0.000 0.522 11 C N -0.136 119.130 119.300 -0.056 0.000 2.491 11 C HA 0.234 4.693 4.460 -0.002 0.000 0.277 11 C C 1.413 176.181 174.990 -0.370 0.000 1.455 11 C CA -0.216 58.660 59.018 -0.235 0.000 1.758 11 C CB -2.434 25.100 27.740 -0.343 0.000 1.745 11 C HN 0.803 nan 8.230 nan 0.000 0.558 12 Y N 1.720 122.051 120.300 0.051 0.000 2.467 12 Y HA 0.489 5.036 4.550 -0.005 0.000 0.250 12 Y C 1.499 177.440 175.900 0.068 0.000 1.155 12 Y CA 0.617 58.757 58.100 0.066 0.000 1.249 12 Y CB 0.015 38.536 38.460 0.103 0.000 1.146 12 Y HN 0.598 nan 8.280 nan 0.000 0.524 13 G N 0.013 108.915 108.800 0.170 0.000 2.406 13 G HA2 -0.026 3.932 3.960 -0.002 0.000 0.680 13 G HA3 -0.026 3.932 3.960 -0.002 0.000 0.680 13 G C -3.211 171.768 174.900 0.131 0.000 1.338 13 G CA -1.622 43.556 45.100 0.130 0.000 0.941 13 G HN -0.222 nan 8.290 nan 0.000 0.633 14 P HA 0.410 nan 4.420 nan 0.000 0.267 14 P C 0.392 177.760 177.300 0.113 0.000 1.200 14 P CA -0.010 63.141 63.100 0.085 0.000 0.772 14 P CB 1.111 32.849 31.700 0.063 0.000 0.855 15 V N -0.493 119.473 119.914 0.086 0.000 3.046 15 V HA 0.747 4.866 4.120 -0.002 0.000 0.316 15 V C 0.003 176.133 176.094 0.059 0.000 1.104 15 V CA -1.035 61.319 62.300 0.090 0.000 1.006 15 V CB 1.643 33.470 31.823 0.008 0.000 1.058 15 V HN 0.586 nan 8.190 nan 0.000 0.440 16 S N 1.717 117.457 115.700 0.067 0.000 2.593 16 S HA 0.576 5.045 4.470 -0.002 0.000 0.269 16 S C 1.376 175.992 174.600 0.027 0.000 1.334 16 S CA 0.069 58.297 58.200 0.048 0.000 1.015 16 S CB 1.199 64.433 63.200 0.058 0.000 0.912 16 S HN 1.953 nan 8.310 nan 0.000 0.541 17 A N 1.534 124.368 122.820 0.023 0.000 1.940 17 A HA -0.130 4.189 4.320 -0.002 0.000 0.219 17 A C 1.794 179.387 177.584 0.014 0.000 1.176 17 A CA 1.875 53.922 52.037 0.015 0.000 0.631 17 A CB -1.104 17.905 19.000 0.016 0.000 0.814 17 A HN 0.892 nan 8.150 nan 0.000 0.446 18 D N -0.391 120.022 120.400 0.022 0.000 2.097 18 D HA -0.102 4.537 4.640 -0.002 0.000 0.195 18 D C 2.064 178.377 176.300 0.021 0.000 0.989 18 D CA 1.433 55.448 54.000 0.025 0.000 0.827 18 D CB -0.479 40.342 40.800 0.034 0.000 0.966 18 D HN 0.212 nan 8.370 nan 0.000 0.456 19 V N 0.829 120.756 119.914 0.022 0.000 2.343 19 V HA -0.244 3.875 4.120 -0.002 0.000 0.247 19 V C 2.369 178.440 176.094 -0.040 0.000 1.051 19 V CA 1.365 63.664 62.300 -0.002 0.000 1.036 19 V CB -0.351 31.469 31.823 -0.005 0.000 0.654 19 V HN 0.133 nan 8.190 nan 0.000 0.451 20 M N 0.535 120.114 119.600 -0.035 0.000 2.117 20 M HA -0.083 4.396 4.480 -0.002 0.000 0.262 20 M C 2.029 178.317 176.300 -0.020 0.000 1.065 20 M CA 2.149 57.426 55.300 -0.037 0.000 1.114 20 M CB -0.635 31.952 32.600 -0.022 0.000 1.361 20 M HN 0.271 nan 8.290 nan 0.000 0.408 21 A N -0.417 122.399 122.820 -0.006 0.000 1.930 21 A HA -0.178 4.141 4.320 -0.002 0.000 0.217 21 A C 2.146 179.732 177.584 0.002 0.000 1.175 21 A CA 1.834 53.871 52.037 0.001 0.000 0.627 21 A CB -0.591 18.413 19.000 0.007 0.000 0.815 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 K N -0.234 120.169 120.400 0.004 0.000 2.057 22 K HA -0.049 4.269 4.320 -0.002 0.000 0.207 22 K C 2.282 178.884 176.600 0.002 0.000 1.049 22 K CA 1.144 57.437 56.287 0.010 0.000 0.931 22 K CB -0.325 32.187 32.500 0.020 0.000 0.714 22 K HN 0.428 nan 8.250 nan 0.000 0.440 23 A N 1.570 124.381 122.820 -0.016 0.000 1.933 23 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 23 A C 2.085 179.662 177.584 -0.011 0.000 1.175 23 A CA 1.415 53.437 52.037 -0.024 0.000 0.628 23 A CB -0.353 18.612 19.000 -0.058 0.000 0.814 23 A HN 0.260 nan 8.150 nan 0.000 0.444 24 E N 0.336 120.530 120.200 -0.008 0.000 2.204 24 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 24 E C 0.815 177.416 176.600 0.002 0.000 0.990 24 E CA 0.849 57.247 56.400 -0.003 0.000 0.821 24 E CB -0.211 29.488 29.700 -0.002 0.000 0.750 24 E HN 0.532 nan 8.360 nan 0.000 0.477 25 N N 0.454 119.156 118.700 0.004 0.000 2.270 25 N HA 0.033 4.772 4.740 -0.002 0.000 0.198 25 N C -0.169 175.347 175.510 0.010 0.000 1.117 25 N CA -0.051 53.004 53.050 0.007 0.000 0.845 25 N CB 0.370 38.863 38.487 0.010 0.000 0.980 25 N HN 0.093 nan 8.380 nan 0.000 0.486 26 I N 1.360 121.937 120.570 0.010 0.000 2.371 26 I HA 0.133 4.302 4.170 -0.002 0.000 0.290 26 I C 1.383 177.507 176.117 0.011 0.000 1.028 26 I CA 0.131 61.441 61.300 0.015 0.000 1.345 26 I CB 1.123 39.133 38.000 0.017 0.000 1.407 26 I HN -0.106 nan 8.210 nan 0.000 0.501 27 R N 4.337 124.844 120.500 0.011 0.000 2.373 27 R HA 0.296 4.634 4.340 -0.002 0.000 0.221 27 R C -0.480 175.822 176.300 0.003 0.000 0.893 27 R CA -0.173 55.930 56.100 0.005 0.000 1.049 27 R CB 0.740 31.039 30.300 -0.001 0.000 1.119 27 R HN 0.421 nan 8.270 nan 0.000 0.535 28 L N 1.020 122.250 121.223 0.012 0.000 2.470 28 L HA 0.445 4.783 4.340 -0.002 0.000 0.268 28 L C -1.761 175.127 176.870 0.029 0.000 0.964 28 L CA -1.023 53.823 54.840 0.010 0.000 0.839 28 L CB 1.947 44.005 42.059 -0.001 0.000 1.276 28 L HN -0.149 nan 8.230 nan 0.000 0.403 29 L N 6.394 127.629 121.223 0.020 0.000 2.298 29 L HA 0.649 4.987 4.340 -0.002 0.000 0.284 29 L C -1.096 175.768 176.870 -0.009 0.000 1.013 29 L CA -0.029 54.818 54.840 0.012 0.000 0.824 29 L CB 0.925 42.988 42.059 0.007 0.000 1.221 29 L HN 0.569 nan 8.230 nan 0.000 0.418 30 I N 6.022 126.567 120.570 -0.042 0.000 2.359 30 I HA 0.383 4.552 4.170 -0.002 0.000 0.294 30 I C -0.648 175.231 176.117 -0.398 0.000 0.987 30 I CA -0.564 60.654 61.300 -0.137 0.000 1.225 30 I CB 1.386 39.359 38.000 -0.046 0.000 1.366 30 I HN 0.468 nan 8.210 nan 0.000 0.466 31 L N 4.775 125.808 121.223 -0.317 0.000 2.362 31 L HA 0.426 4.765 4.340 -0.002 0.000 0.275 31 L C -0.392 176.316 176.870 -0.270 0.000 0.998 31 L CA -0.793 53.865 54.840 -0.302 0.000 0.820 31 L CB 1.928 43.928 42.059 -0.099 0.000 1.270 31 L HN 0.519 nan 8.230 nan 0.000 0.415 32 D N 1.189 121.431 120.400 -0.264 0.000 2.360 32 D HA 0.184 4.823 4.640 -0.002 0.000 0.242 32 D C 0.481 176.797 176.300 0.028 0.000 1.184 32 D CA -0.209 53.772 54.000 -0.032 0.000 0.930 32 D CB 1.679 42.520 40.800 0.070 0.000 1.161 32 D HN 0.176 nan 8.370 nan 0.000 0.447 33 V N 0.887 120.847 119.914 0.078 0.000 2.423 33 V HA 0.021 4.139 4.120 -0.002 0.000 0.233 33 V C 0.334 176.472 176.094 0.073 0.000 1.067 33 V CA 0.761 63.129 62.300 0.113 0.000 1.073 33 V CB -0.367 31.548 31.823 0.153 0.000 0.715 33 V HN 0.590 nan 8.190 nan 0.000 0.485 34 D N 0.775 121.208 120.400 0.055 0.000 2.358 34 D HA 0.394 5.033 4.640 -0.002 0.000 0.258 34 D C 1.026 177.344 176.300 0.029 0.000 1.223 34 D CA 1.335 55.349 54.000 0.023 0.000 0.886 34 D CB 0.880 41.692 40.800 0.020 0.000 1.120 34 D HN 0.594 nan 8.370 nan 0.000 0.482 35 G N 1.219 110.029 108.800 0.016 0.000 2.194 35 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.236 35 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.236 35 G C 0.808 175.727 174.900 0.033 0.000 0.987 35 G CA 0.224 45.338 45.100 0.024 0.000 0.635 35 G HN 0.471 nan 8.290 nan 0.000 0.520 36 V N -0.019 119.919 119.914 0.039 0.000 3.001 36 V HA 0.356 4.475 4.120 -0.002 0.000 0.228 36 V C 2.339 178.465 176.094 0.053 0.000 1.204 36 V CA 1.200 63.525 62.300 0.042 0.000 1.247 36 V CB -0.134 31.712 31.823 0.038 0.000 1.093 36 V HN 0.191 nan 8.190 nan 0.000 0.504 37 L N 1.144 122.415 121.223 0.080 0.000 2.492 37 L HA 0.147 4.485 4.340 -0.002 0.000 0.223 37 L C 1.002 177.921 176.870 0.082 0.000 1.132 37 L CA 0.725 55.651 54.840 0.143 0.000 0.850 37 L CB 0.055 42.278 42.059 0.273 0.000 0.966 37 L HN 0.525 nan 8.230 nan 0.000 0.454 38 S N -2.553 113.145 115.700 -0.004 0.000 2.704 38 S HA 0.238 4.707 4.470 -0.002 0.000 0.296 38 S C 0.031 174.618 174.600 -0.021 0.000 1.138 38 S CA -0.536 57.621 58.200 -0.071 0.000 0.875 38 S CB 1.560 64.662 63.200 -0.162 0.000 1.151 38 S HN 0.162 nan 8.310 nan 0.000 0.500 39 D N -0.887 119.502 120.400 -0.018 0.000 2.325 39 D HA 0.261 4.900 4.640 -0.002 0.000 0.234 39 D C 1.319 177.613 176.300 -0.012 0.000 1.122 39 D CA 0.529 54.527 54.000 -0.004 0.000 0.850 39 D CB -0.582 40.222 40.800 0.006 0.000 0.921 39 D HN 1.395 nan 8.370 nan 0.000 0.513 40 G N -0.130 108.657 108.800 -0.021 0.000 2.175 40 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.244 40 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.244 40 G C 0.022 174.893 174.900 -0.047 0.000 0.982 40 G CA 0.121 45.207 45.100 -0.022 0.000 0.641 40 G HN 0.397 nan 8.290 nan 0.000 0.527 41 L N 1.344 122.529 121.223 -0.063 0.000 2.350 41 L HA 0.595 4.934 4.340 -0.002 0.000 0.275 41 L C 0.291 177.086 176.870 -0.124 0.000 1.099 41 L CA -0.954 53.802 54.840 -0.141 0.000 0.808 41 L CB 1.101 43.031 42.059 -0.216 0.000 1.149 41 L HN -0.045 nan 8.230 nan 0.000 0.442 42 I N 2.793 123.256 120.570 -0.180 0.000 2.389 42 I HA 0.265 4.434 4.170 -0.002 0.000 0.288 42 I C -0.544 175.469 176.117 -0.173 0.000 0.999 42 I CA -0.576 60.670 61.300 -0.089 0.000 1.129 42 I CB 1.210 39.179 38.000 -0.052 0.000 1.288 42 I HN 0.370 nan 8.210 nan 0.000 0.444 43 Y N 6.413 126.696 120.300 -0.028 0.000 2.327 43 Y HA 0.530 5.078 4.550 -0.003 0.000 0.336 43 Y C 0.409 176.303 175.900 -0.009 0.000 1.035 43 Y CA -0.228 57.861 58.100 -0.019 0.000 1.165 43 Y CB 1.325 39.772 38.460 -0.021 0.000 1.181 43 Y HN 0.402 nan 8.280 nan 0.000 0.494 44 M N 2.694 122.352 119.600 0.096 0.000 2.395 44 M HA 0.624 5.102 4.480 -0.002 0.000 0.307 44 M C 0.132 176.469 176.300 0.061 0.000 1.091 44 M CA -0.613 54.724 55.300 0.062 0.000 0.919 44 M CB 2.416 35.029 32.600 0.022 0.000 1.662 44 M HN 0.802 nan 8.290 nan 0.000 0.440 45 G N 0.456 109.287 108.800 0.051 0.000 2.644 45 G HA2 0.367 4.325 3.960 -0.002 0.000 0.307 45 G HA3 0.367 4.325 3.960 -0.002 0.000 0.307 45 G C 0.044 174.961 174.900 0.028 0.000 1.250 45 G CA -0.560 44.565 45.100 0.042 0.000 0.996 45 G HN 0.713 nan 8.290 nan 0.000 0.489 46 N N -0.461 118.253 118.700 0.024 0.000 2.457 46 N HA -0.059 4.680 4.740 -0.002 0.000 0.180 46 N C 1.099 176.618 175.510 0.016 0.000 1.050 46 N CA 0.512 53.572 53.050 0.018 0.000 0.906 46 N CB 0.152 38.648 38.487 0.015 0.000 0.968 46 N HN 0.554 nan 8.380 nan 0.000 0.445 47 N N -0.288 118.422 118.700 0.018 0.000 2.279 47 N HA 0.160 4.899 4.740 -0.002 0.000 0.226 47 N C 0.559 176.080 175.510 0.018 0.000 1.126 47 N CA 0.096 53.156 53.050 0.016 0.000 0.846 47 N CB 0.676 39.171 38.487 0.015 0.000 1.050 47 N HN 0.102 nan 8.380 nan 0.000 0.502 48 G N 1.139 109.951 108.800 0.020 0.000 2.162 48 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.260 48 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.260 48 G C -0.177 174.739 174.900 0.027 0.000 0.976 48 G CA 0.006 45.119 45.100 0.022 0.000 0.655 48 G HN 0.377 nan 8.290 nan 0.000 0.533 49 E N 0.418 120.635 120.200 0.029 0.000 2.404 49 E HA 0.536 4.885 4.350 -0.002 0.000 0.261 49 E C 0.387 177.015 176.600 0.046 0.000 1.074 49 E CA 0.285 56.705 56.400 0.034 0.000 0.917 49 E CB 0.878 30.598 29.700 0.033 0.000 0.965 49 E HN 0.507 nan 8.360 nan 0.000 0.433 50 E N 2.187 122.418 120.200 0.051 0.000 2.292 50 E HA 0.345 4.694 4.350 -0.002 0.000 0.272 50 E C -1.447 175.196 176.600 0.072 0.000 0.881 50 E CA -0.670 55.771 56.400 0.069 0.000 0.754 50 E CB 0.849 30.585 29.700 0.060 0.000 1.201 50 E HN 0.237 nan 8.360 nan 0.000 0.425 51 L N 2.697 123.981 121.223 0.102 0.000 2.333 51 L HA 0.630 4.969 4.340 -0.002 0.000 0.263 51 L C -0.420 176.506 176.870 0.093 0.000 1.014 51 L CA -0.858 54.017 54.840 0.057 0.000 0.820 51 L CB 1.792 43.817 42.059 -0.057 0.000 1.352 51 L HN 0.613 nan 8.230 nan 0.000 0.421 52 K N 0.494 120.895 120.400 0.003 0.000 2.502 52 K HA 0.797 5.116 4.320 -0.002 0.000 0.257 52 K C -1.372 175.071 176.600 -0.262 0.000 0.938 52 K CA -0.521 55.701 56.287 -0.109 0.000 0.819 52 K CB 2.851 35.210 32.500 -0.234 0.000 1.333 52 K HN 0.769 nan 8.250 nan 0.000 0.434 53 A N 3.284 125.912 122.820 -0.319 0.000 2.304 53 A HA 0.708 5.027 4.320 -0.002 0.000 0.323 53 A C -1.290 176.019 177.584 -0.459 0.000 1.195 53 A CA -0.542 51.331 52.037 -0.274 0.000 0.826 53 A CB 0.129 19.060 19.000 -0.114 0.000 1.184 53 A HN 0.533 nan 8.150 nan 0.000 0.496 54 F N 0.576 120.541 119.950 0.026 0.000 2.541 54 F HA 0.472 4.998 4.527 -0.002 0.000 0.331 54 F C 0.528 176.344 175.800 0.028 0.000 1.057 54 F CA -0.635 57.383 58.000 0.029 0.000 0.975 54 F CB 1.997 41.012 39.000 0.026 0.000 1.246 54 F HN 0.664 nan 8.300 nan 0.000 0.484 55 N N -0.149 118.695 118.700 0.238 0.000 2.408 55 N HA 0.354 5.093 4.740 -0.002 0.000 0.280 55 N C 0.642 176.233 175.510 0.135 0.000 1.002 55 N CA -0.586 52.549 53.050 0.143 0.000 0.907 55 N CB 1.656 40.209 38.487 0.109 0.000 1.161 55 N HN 0.523 nan 8.380 nan 0.000 0.488 56 V N 2.197 122.174 119.914 0.107 0.000 2.490 56 V HA -0.120 3.999 4.120 -0.002 0.000 0.250 56 V C 1.879 178.040 176.094 0.112 0.000 1.061 56 V CA 1.252 63.611 62.300 0.098 0.000 1.064 56 V CB -0.537 31.332 31.823 0.077 0.000 0.670 56 V HN 0.661 nan 8.190 nan 0.000 0.461 57 R N 0.296 120.855 120.500 0.097 0.000 2.148 57 R HA -0.066 4.273 4.340 -0.002 0.000 0.223 57 R C 1.993 178.380 176.300 0.146 0.000 1.088 57 R CA 1.403 57.566 56.100 0.104 0.000 0.985 57 R CB -0.447 29.888 30.300 0.059 0.000 0.880 57 R HN 0.557 nan 8.270 nan 0.000 0.451 58 D N 0.080 120.555 120.400 0.126 0.000 2.144 58 D HA -0.085 4.554 4.640 -0.002 0.000 0.200 58 D C 1.905 178.273 176.300 0.113 0.000 0.978 58 D CA 1.387 55.459 54.000 0.119 0.000 0.833 58 D CB -0.453 40.416 40.800 0.115 0.000 0.961 58 D HN 0.315 nan 8.370 nan 0.000 0.470 59 G N -0.092 108.773 108.800 0.107 0.000 2.476 59 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.218 59 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.218 59 G C 1.625 176.583 174.900 0.097 0.000 1.164 59 G CA 0.815 45.959 45.100 0.073 0.000 0.768 59 G HN 0.304 nan 8.290 nan 0.000 0.560 60 Y N 1.883 122.197 120.300 0.024 0.000 2.181 60 Y HA -0.038 4.511 4.550 -0.001 0.000 0.288 60 Y C 2.803 178.719 175.900 0.027 0.000 1.146 60 Y CA 1.705 59.819 58.100 0.024 0.000 1.164 60 Y CB -0.479 37.999 38.460 0.031 0.000 0.982 60 Y HN 0.134 nan 8.280 nan 0.000 0.515 61 G N 0.215 109.160 108.800 0.243 0.000 2.418 61 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.217 61 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.217 61 G C 1.718 176.645 174.900 0.044 0.000 1.158 61 G CA 1.280 46.473 45.100 0.154 0.000 0.771 61 G HN 0.489 nan 8.290 nan 0.000 0.545 62 I N 0.154 120.743 120.570 0.032 0.000 2.226 62 I HA -0.143 4.026 4.170 -0.002 0.000 0.245 62 I C 2.965 179.060 176.117 -0.037 0.000 1.100 62 I CA 0.748 62.048 61.300 0.000 0.000 1.374 62 I CB -0.090 37.910 38.000 0.000 0.000 1.057 62 I HN 0.001 nan 8.210 nan 0.000 0.413 63 R N 0.126 120.582 120.500 -0.074 0.000 2.081 63 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 63 R C 2.358 178.571 176.300 -0.144 0.000 1.131 63 R CA 1.326 57.355 56.100 -0.120 0.000 0.960 63 R CB -1.388 28.810 30.300 -0.170 0.000 0.856 63 R HN 0.411 nan 8.270 nan 0.000 0.436 64 C N 0.323 119.511 119.300 -0.186 0.000 2.432 64 C HA -0.057 4.401 4.460 -0.002 0.000 0.277 64 C C 2.907 177.861 174.990 -0.060 0.000 1.249 64 C CA 0.776 59.709 59.018 -0.143 0.000 1.725 64 C CB -1.099 26.578 27.740 -0.105 0.000 2.028 64 C HN 0.558 nan 8.230 nan 0.000 0.477 65 A N 0.324 123.125 122.820 -0.032 0.000 1.858 65 A HA -0.132 4.186 4.320 -0.002 0.000 0.216 65 A C 2.091 179.667 177.584 -0.014 0.000 1.190 65 A CA 1.558 53.588 52.037 -0.011 0.000 0.617 65 A CB -0.750 18.252 19.000 0.003 0.000 0.827 65 A HN 0.600 nan 8.150 nan 0.000 0.443 66 L N 0.005 121.216 121.223 -0.020 0.000 2.187 66 L HA -0.144 4.195 4.340 -0.002 0.000 0.213 66 L C 2.443 179.301 176.870 -0.020 0.000 1.100 66 L CA 1.680 56.512 54.840 -0.013 0.000 0.765 66 L CB -0.522 41.526 42.059 -0.018 0.000 0.904 66 L HN 0.673 nan 8.230 nan 0.000 0.437 67 T N -6.355 108.178 114.554 -0.035 0.000 3.122 67 T HA 0.119 4.468 4.350 -0.002 0.000 0.250 67 T C 1.031 175.716 174.700 -0.025 0.000 1.067 67 T CA 0.025 62.104 62.100 -0.034 0.000 0.966 67 T CB 0.323 69.160 68.868 -0.053 0.000 1.002 67 T HN 0.044 nan 8.240 nan 0.000 0.542 68 S N 1.634 117.323 115.700 -0.019 0.000 2.843 68 S HA 0.293 4.762 4.470 -0.002 0.000 0.249 68 S C -0.039 174.559 174.600 -0.004 0.000 1.047 68 S CA -0.366 57.827 58.200 -0.011 0.000 1.042 68 S CB -0.100 63.094 63.200 -0.009 0.000 0.936 68 S HN 0.540 nan 8.310 nan 0.000 0.531 69 D N 1.357 121.756 120.400 -0.003 0.000 2.870 69 D HA -0.172 4.467 4.640 -0.002 0.000 0.228 69 D C -0.671 175.631 176.300 0.004 0.000 1.147 69 D CA 0.664 54.665 54.000 0.001 0.000 0.757 69 D CB -1.437 39.363 40.800 0.001 0.000 1.091 69 D HN 0.520 nan 8.370 nan 0.000 0.429 70 I N -0.108 120.465 120.570 0.005 0.000 2.411 70 I HA 0.480 4.649 4.170 -0.002 0.000 0.284 70 I C 0.968 177.094 176.117 0.014 0.000 1.012 70 I CA -0.504 60.801 61.300 0.008 0.000 1.119 70 I CB 1.393 39.398 38.000 0.008 0.000 1.261 70 I HN 0.103 nan 8.210 nan 0.000 0.448 71 E N 5.704 125.914 120.200 0.015 0.000 2.392 71 E HA 0.562 4.911 4.350 -0.002 0.000 0.259 71 E C -0.741 175.879 176.600 0.034 0.000 1.108 71 E CA -0.269 56.150 56.400 0.032 0.000 0.916 71 E CB 1.352 31.054 29.700 0.004 0.000 0.989 71 E HN 0.397 nan 8.360 nan 0.000 0.432 72 V N 0.143 120.098 119.914 0.068 0.000 2.638 72 V HA 0.819 4.938 4.120 -0.002 0.000 0.306 72 V C -0.042 176.118 176.094 0.111 0.000 1.052 72 V CA -0.197 62.139 62.300 0.060 0.000 0.885 72 V CB 1.238 33.085 31.823 0.039 0.000 0.999 72 V HN 1.224 nan 8.190 nan 0.000 0.424 73 A N 5.073 127.946 122.820 0.088 0.000 2.469 73 A HA 0.971 5.290 4.320 -0.002 0.000 0.299 73 A C -1.201 176.446 177.584 0.105 0.000 1.098 73 A CA -0.636 51.494 52.037 0.155 0.000 0.737 73 A CB 1.576 20.686 19.000 0.182 0.000 1.312 73 A HN 0.726 nan 8.150 nan 0.000 0.414 74 I N 1.064 121.729 120.570 0.159 0.000 2.465 74 I HA 0.448 4.616 4.170 -0.002 0.000 0.291 74 I C -1.147 175.094 176.117 0.206 0.000 1.014 74 I CA -0.335 61.036 61.300 0.118 0.000 1.093 74 I CB 1.889 39.946 38.000 0.094 0.000 1.267 74 I HN 0.477 nan 8.210 nan 0.000 0.431 75 I N 4.903 125.559 120.570 0.142 0.000 2.439 75 I HA 0.377 4.545 4.170 -0.002 0.000 0.285 75 I C -0.334 175.874 176.117 0.152 0.000 1.021 75 I CA -0.289 61.122 61.300 0.185 0.000 1.091 75 I CB 2.100 40.200 38.000 0.167 0.000 1.242 75 I HN 0.444 nan 8.210 nan 0.000 0.439 76 T N 2.857 117.501 114.554 0.151 0.000 2.893 76 T HA 0.473 4.822 4.350 -0.002 0.000 0.293 76 T C 0.938 175.702 174.700 0.107 0.000 1.027 76 T CA -0.244 61.928 62.100 0.121 0.000 0.988 76 T CB 1.775 70.712 68.868 0.115 0.000 1.043 76 T HN 0.724 nan 8.240 nan 0.000 0.461 77 G N 2.809 111.662 108.800 0.087 0.000 2.511 77 G HA2 0.093 4.052 3.960 -0.002 0.000 0.217 77 G HA3 0.093 4.052 3.960 -0.002 0.000 0.217 77 G C 0.737 175.674 174.900 0.062 0.000 1.133 77 G CA 0.200 45.341 45.100 0.070 0.000 0.792 77 G HN 0.636 nan 8.290 nan 0.000 0.539 78 R N -0.481 120.058 120.500 0.064 0.000 2.546 78 R HA 0.601 4.940 4.340 -0.002 0.000 0.266 78 R C -0.472 175.867 176.300 0.066 0.000 1.086 78 R CA -0.472 55.662 56.100 0.057 0.000 1.160 78 R CB 0.833 31.164 30.300 0.052 0.000 1.138 78 R HN 0.014 nan 8.270 nan 0.000 0.567 79 K N 0.307 120.742 120.400 0.057 0.000 2.541 79 K HA 0.578 4.897 4.320 -0.002 0.000 0.250 79 K C -2.056 174.576 176.600 0.054 0.000 0.950 79 K CA -0.438 55.883 56.287 0.057 0.000 0.805 79 K CB 1.944 34.473 32.500 0.048 0.000 1.166 79 K HN 0.711 nan 8.250 nan 0.000 0.430 80 A N 3.426 126.282 122.820 0.060 0.000 2.540 80 A HA 0.266 4.584 4.320 -0.002 0.000 0.297 80 A C -0.047 177.572 177.584 0.058 0.000 1.056 80 A CA -0.703 51.370 52.037 0.061 0.000 0.700 80 A CB 1.686 20.732 19.000 0.077 0.000 1.280 80 A HN 0.808 nan 8.150 nan 0.000 0.398 81 K N 1.737 122.164 120.400 0.045 0.000 2.152 81 K HA -0.186 4.132 4.320 -0.002 0.000 0.206 81 K C 1.620 178.247 176.600 0.046 0.000 1.048 81 K CA 2.691 58.999 56.287 0.035 0.000 0.933 81 K CB -0.718 31.798 32.500 0.026 0.000 0.721 81 K HN 1.026 nan 8.250 nan 0.000 0.447 82 L N -1.673 119.594 121.223 0.073 0.000 2.127 82 L HA -0.061 4.277 4.340 -0.002 0.000 0.211 82 L C 1.805 178.750 176.870 0.125 0.000 1.089 82 L CA 1.430 56.333 54.840 0.105 0.000 0.757 82 L CB -0.897 41.247 42.059 0.142 0.000 0.899 82 L HN -0.065 nan 8.230 nan 0.000 0.434 83 V N 0.329 120.323 119.914 0.134 0.000 2.453 83 V HA -0.175 3.944 4.120 -0.002 0.000 0.247 83 V C 2.641 178.737 176.094 0.003 0.000 1.048 83 V CA 1.874 64.244 62.300 0.117 0.000 1.049 83 V CB -0.713 31.205 31.823 0.157 0.000 0.672 83 V HN 0.534 nan 8.190 nan 0.000 0.457 84 E N 0.181 120.385 120.200 0.005 0.000 2.085 84 E HA -0.252 4.097 4.350 -0.002 0.000 0.194 84 E C 1.921 178.491 176.600 -0.050 0.000 0.994 84 E CA 1.577 57.961 56.400 -0.028 0.000 0.801 84 E CB -0.226 29.462 29.700 -0.020 0.000 0.743 84 E HN 0.595 nan 8.360 nan 0.000 0.453 85 D N 0.292 120.670 120.400 -0.036 0.000 2.117 85 D HA -0.147 4.492 4.640 -0.002 0.000 0.197 85 D C 1.968 178.206 176.300 -0.103 0.000 0.987 85 D CA 0.899 54.870 54.000 -0.049 0.000 0.829 85 D CB -0.184 40.606 40.800 -0.016 0.000 0.961 85 D HN -0.049 nan 8.370 nan 0.000 0.460 86 R N 0.669 121.063 120.500 -0.176 0.000 2.081 86 R HA -0.064 4.274 4.340 -0.002 0.000 0.235 86 R C 2.150 178.284 176.300 -0.275 0.000 1.131 86 R CA 1.218 57.101 56.100 -0.362 0.000 0.960 86 R CB -1.022 28.730 30.300 -0.914 0.000 0.856 86 R HN 0.171 nan 8.270 nan 0.000 0.436 87 C N -0.225 118.956 119.300 -0.198 0.000 2.429 87 C HA 0.006 4.465 4.460 -0.002 0.000 0.277 87 C C 2.764 177.688 174.990 -0.109 0.000 1.262 87 C CA 0.813 59.750 59.018 -0.136 0.000 1.733 87 C CB -1.276 26.406 27.740 -0.096 0.000 2.010 87 C HN 0.677 nan 8.230 nan 0.000 0.483 88 A N 0.118 122.879 122.820 -0.098 0.000 1.902 88 A HA -0.187 4.132 4.320 -0.002 0.000 0.217 88 A C 2.184 179.723 177.584 -0.076 0.000 1.181 88 A CA 2.509 54.500 52.037 -0.078 0.000 0.623 88 A CB -1.172 17.790 19.000 -0.064 0.000 0.818 88 A HN 0.557 nan 8.150 nan 0.000 0.443 89 T N 0.362 114.863 114.554 -0.087 0.000 2.699 89 T HA -0.110 4.239 4.350 -0.002 0.000 0.268 89 T C 1.542 176.199 174.700 -0.073 0.000 1.036 89 T CA 1.618 63.673 62.100 -0.076 0.000 1.147 89 T CB -0.307 68.508 68.868 -0.088 0.000 0.862 89 T HN 0.380 nan 8.240 nan 0.000 0.446 90 L N -0.156 121.013 121.223 -0.090 0.000 2.567 90 L HA 0.303 4.642 4.340 -0.002 0.000 0.225 90 L C 1.823 178.655 176.870 -0.063 0.000 1.119 90 L CA 0.284 55.079 54.840 -0.076 0.000 0.871 90 L CB -0.202 41.803 42.059 -0.089 0.000 1.036 90 L HN 0.482 nan 8.230 nan 0.000 0.459 91 G N 1.312 110.073 108.800 -0.065 0.000 2.147 91 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.244 91 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.244 91 G C 0.171 175.038 174.900 -0.055 0.000 1.005 91 G CA -0.217 44.849 45.100 -0.057 0.000 0.713 91 G HN 0.292 nan 8.290 nan 0.000 0.515 92 I N 1.591 122.125 120.570 -0.059 0.000 2.416 92 I HA 0.311 4.480 4.170 -0.002 0.000 0.288 92 I C 1.638 177.703 176.117 -0.087 0.000 1.051 92 I CA 0.734 62.008 61.300 -0.043 0.000 1.375 92 I CB 1.244 39.224 38.000 -0.033 0.000 1.407 92 I HN 0.258 nan 8.210 nan 0.000 0.516 93 T N 0.363 114.833 114.554 -0.140 0.000 3.129 93 T HA 0.238 4.587 4.350 -0.002 0.000 0.267 93 T C 0.148 174.528 174.700 -0.532 0.000 1.018 93 T CA -0.195 61.714 62.100 -0.318 0.000 0.903 93 T CB -0.365 68.280 68.868 -0.371 0.000 1.067 93 T HN 0.546 nan 8.240 nan 0.000 0.549 94 H N 0.785 119.834 119.070 -0.035 0.000 2.791 94 H HA 0.640 5.194 4.556 -0.002 0.000 0.272 94 H C -1.371 173.942 175.328 -0.025 0.000 1.188 94 H CA -0.749 55.282 56.048 -0.029 0.000 1.436 94 H CB 1.166 30.976 29.762 0.081 0.000 1.467 94 H HN 0.149 nan 8.280 nan 0.000 0.500 95 L N 3.367 124.519 121.223 -0.119 0.000 2.381 95 L HA 0.469 4.808 4.340 -0.002 0.000 0.274 95 L C -1.850 174.872 176.870 -0.247 0.000 0.988 95 L CA -0.723 54.077 54.840 -0.067 0.000 0.824 95 L CB 0.683 42.704 42.059 -0.064 0.000 1.263 95 L HN 0.408 nan 8.230 nan 0.000 0.410 96 Y N 3.711 124.051 120.300 0.067 0.000 2.326 96 Y HA 0.596 5.145 4.550 -0.002 0.000 0.329 96 Y C -0.054 175.884 175.900 0.062 0.000 0.973 96 Y CA -0.530 57.609 58.100 0.065 0.000 1.162 96 Y CB 1.652 40.160 38.460 0.079 0.000 1.147 96 Y HN 0.536 nan 8.280 nan 0.000 0.456 97 Q N 0.626 120.520 119.800 0.158 0.000 2.297 97 Q HA 0.558 4.896 4.340 -0.002 0.000 0.269 97 Q C 0.573 176.638 176.000 0.108 0.000 1.051 97 Q CA -0.544 55.330 55.803 0.119 0.000 0.869 97 Q CB 2.166 30.951 28.738 0.078 0.000 1.346 97 Q HN 0.971 nan 8.270 nan 0.000 0.457 98 G N 1.143 109.996 108.800 0.088 0.000 2.179 98 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.257 98 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.257 98 G C -0.083 174.862 174.900 0.076 0.000 1.010 98 G CA 0.736 45.879 45.100 0.072 0.000 0.736 98 G HN 0.471 nan 8.290 nan 0.000 0.513 99 Q N 0.026 119.880 119.800 0.090 0.000 2.401 99 Q HA 0.607 4.946 4.340 -0.002 0.000 0.260 99 Q C 0.850 176.890 176.000 0.067 0.000 1.034 99 Q CA -0.211 55.641 55.803 0.083 0.000 0.737 99 Q CB 0.873 29.676 28.738 0.108 0.000 1.227 99 Q HN 0.139 nan 8.270 nan 0.000 0.488 100 S N 2.597 118.326 115.700 0.048 0.000 2.503 100 S HA 0.008 4.477 4.470 -0.002 0.000 0.217 100 S C 0.594 175.206 174.600 0.020 0.000 0.999 100 S CA -0.011 58.210 58.200 0.035 0.000 0.914 100 S CB 0.090 63.307 63.200 0.028 0.000 0.782 100 S HN 0.584 nan 8.310 nan 0.000 0.520 101 N N 2.389 121.100 118.700 0.018 0.000 2.663 101 N HA 0.148 4.886 4.740 -0.002 0.000 0.250 101 N C 0.479 175.989 175.510 -0.001 0.000 1.129 101 N CA 0.000 53.052 53.050 0.003 0.000 0.995 101 N CB 0.175 38.664 38.487 0.004 0.000 1.324 101 N HN 0.158 nan 8.380 nan 0.000 0.512 102 K N 2.020 122.410 120.400 -0.016 0.000 2.439 102 K HA 0.042 4.361 4.320 -0.002 0.000 0.197 102 K C 1.362 177.950 176.600 -0.020 0.000 1.041 102 K CA 0.453 56.733 56.287 -0.013 0.000 0.970 102 K CB 0.276 32.770 32.500 -0.010 0.000 0.773 102 K HN 0.477 nan 8.250 nan 0.000 0.479 103 L N 0.842 122.046 121.223 -0.031 0.000 2.191 103 L HA -0.187 4.151 4.340 -0.002 0.000 0.212 103 L C 2.167 179.069 176.870 0.053 0.000 1.103 103 L CA 1.070 55.927 54.840 0.027 0.000 0.769 103 L CB -0.450 41.607 42.059 -0.003 0.000 0.908 103 L HN 0.177 nan 8.230 nan 0.000 0.438 104 I N -0.179 120.396 120.570 0.008 0.000 2.163 104 I HA -0.273 3.896 4.170 -0.002 0.000 0.240 104 I C 2.816 178.896 176.117 -0.061 0.000 1.081 104 I CA 1.282 62.577 61.300 -0.008 0.000 1.353 104 I CB -0.505 37.499 38.000 0.007 0.000 1.054 104 I HN 0.182 nan 8.210 nan 0.000 0.407 105 A N 0.523 123.262 122.820 -0.135 0.000 1.933 105 A HA -0.249 4.070 4.320 -0.002 0.000 0.218 105 A C 2.306 179.667 177.584 -0.372 0.000 1.175 105 A CA 1.354 53.107 52.037 -0.472 0.000 0.628 105 A CB -1.068 17.520 19.000 -0.687 0.000 0.814 105 A HN 0.478 nan 8.150 nan 0.000 0.444 106 F N 1.115 120.900 119.950 -0.273 0.000 2.095 106 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 106 F C 2.609 178.324 175.800 -0.142 0.000 1.104 106 F CA 1.969 59.862 58.000 -0.179 0.000 1.232 106 F CB -0.112 38.812 39.000 -0.128 0.000 0.987 106 F HN 0.223 nan 8.300 nan 0.000 0.475 107 S N -0.185 115.405 115.700 -0.183 0.000 2.370 107 S HA -0.276 4.193 4.470 -0.002 0.000 0.226 107 S C 1.552 176.027 174.600 -0.208 0.000 1.033 107 S CA 1.656 59.708 58.200 -0.246 0.000 1.011 107 S CB -0.592 62.547 63.200 -0.100 0.000 0.852 107 S HN 0.563 nan 8.310 nan 0.000 0.457 108 D N 1.084 121.398 120.400 -0.142 0.000 2.123 108 D HA -0.072 4.566 4.640 -0.002 0.000 0.196 108 D C 1.827 178.093 176.300 -0.056 0.000 0.992 108 D CA 0.963 54.929 54.000 -0.057 0.000 0.833 108 D CB -0.206 40.618 40.800 0.039 0.000 0.954 108 D HN 0.282 nan 8.370 nan 0.000 0.455 109 L N -0.167 120.976 121.223 -0.134 0.000 2.056 109 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 109 L C 2.521 179.281 176.870 -0.183 0.000 1.078 109 L CA 0.557 55.332 54.840 -0.108 0.000 0.749 109 L CB -0.290 41.700 42.059 -0.115 0.000 0.901 109 L HN 0.195 nan 8.230 nan 0.000 0.433 110 L N -0.434 120.598 121.223 -0.318 0.000 2.042 110 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 110 L C 2.550 179.314 176.870 -0.176 0.000 1.076 110 L CA 1.581 56.236 54.840 -0.309 0.000 0.749 110 L CB -0.477 41.309 42.059 -0.455 0.000 0.893 110 L HN 0.354 nan 8.230 nan 0.000 0.432 111 E N 0.602 120.718 120.200 -0.141 0.000 2.046 111 E HA -0.204 4.145 4.350 -0.002 0.000 0.190 111 E C 2.193 178.764 176.600 -0.048 0.000 0.982 111 E CA 1.074 57.426 56.400 -0.080 0.000 0.800 111 E CB 0.125 29.790 29.700 -0.058 0.000 0.756 111 E HN 0.268 nan 8.360 nan 0.000 0.449 112 K N -0.138 120.245 120.400 -0.029 0.000 2.097 112 K HA -0.061 4.257 4.320 -0.002 0.000 0.206 112 K C 1.717 178.310 176.600 -0.011 0.000 1.049 112 K CA 1.045 57.337 56.287 0.008 0.000 0.933 112 K CB 0.048 32.588 32.500 0.067 0.000 0.717 112 K HN 0.247 nan 8.250 nan 0.000 0.442 113 L N -0.137 121.051 121.223 -0.058 0.000 2.667 113 L HA 0.243 4.582 4.340 -0.002 0.000 0.232 113 L C 0.204 177.040 176.870 -0.057 0.000 1.138 113 L CA -0.281 54.518 54.840 -0.069 0.000 0.921 113 L CB 0.293 42.273 42.059 -0.132 0.000 1.180 113 L HN 0.089 nan 8.230 nan 0.000 0.487 114 A N 1.308 124.093 122.820 -0.057 0.000 2.560 114 A HA -0.247 4.072 4.320 -0.002 0.000 0.299 114 A C -0.082 177.469 177.584 -0.055 0.000 1.484 114 A CA 0.868 52.875 52.037 -0.051 0.000 0.749 114 A CB -2.027 16.954 19.000 -0.032 0.000 1.072 114 A HN 0.463 nan 8.150 nan 0.000 0.426 115 I N -0.672 119.852 120.570 -0.077 0.000 2.608 115 I HA 0.713 4.881 4.170 -0.002 0.000 0.295 115 I C 0.417 176.487 176.117 -0.079 0.000 1.049 115 I CA -0.368 60.892 61.300 -0.068 0.000 1.063 115 I CB 1.841 39.802 38.000 -0.066 0.000 1.248 115 I HN 0.735 nan 8.210 nan 0.000 0.424 116 A N 8.372 131.163 122.820 -0.047 0.000 2.340 116 A HA 0.520 4.838 4.320 -0.002 0.000 0.268 116 A C -1.877 175.700 177.584 -0.012 0.000 1.100 116 A CA -1.326 50.689 52.037 -0.037 0.000 0.803 116 A CB -0.026 18.963 19.000 -0.017 0.000 1.043 116 A HN 0.649 nan 8.150 nan 0.000 0.488 117 P HA -0.216 nan 4.420 nan 0.000 0.219 117 P C 0.976 178.336 177.300 0.100 0.000 1.146 117 P CA 1.499 64.670 63.100 0.119 0.000 0.808 117 P CB 0.076 31.886 31.700 0.183 0.000 0.779 118 E N -0.084 120.148 120.200 0.052 0.000 2.338 118 E HA -0.143 4.206 4.350 -0.002 0.000 0.197 118 E C 0.893 177.516 176.600 0.038 0.000 1.007 118 E CA 0.826 57.250 56.400 0.040 0.000 0.849 118 E CB -1.003 28.711 29.700 0.025 0.000 0.774 118 E HN 0.295 nan 8.360 nan 0.000 0.506 119 N N 1.035 119.756 118.700 0.036 0.000 2.314 119 N HA 0.100 4.839 4.740 -0.002 0.000 0.200 119 N C -0.469 175.067 175.510 0.043 0.000 1.135 119 N CA 0.096 53.163 53.050 0.028 0.000 0.835 119 N CB 1.215 39.709 38.487 0.012 0.000 0.989 119 N HN -0.006 nan 8.380 nan 0.000 0.478 120 V N 0.587 120.545 119.914 0.075 0.000 2.628 120 V HA 0.714 4.833 4.120 -0.002 0.000 0.306 120 V C -0.011 176.144 176.094 0.100 0.000 1.045 120 V CA -1.123 61.242 62.300 0.108 0.000 0.905 120 V CB 1.767 33.716 31.823 0.210 0.000 0.997 120 V HN 0.083 nan 8.190 nan 0.000 0.436 121 A N 3.578 126.454 122.820 0.093 0.000 2.337 121 A HA 0.864 5.183 4.320 -0.002 0.000 0.331 121 A C -1.557 176.106 177.584 0.131 0.000 1.137 121 A CA -0.575 51.518 52.037 0.094 0.000 0.807 121 A CB 1.269 20.306 19.000 0.061 0.000 1.250 121 A HN 0.916 nan 8.150 nan 0.000 0.468 122 Y N 1.167 121.467 120.300 -0.001 0.000 2.421 122 Y HA 0.532 5.080 4.550 -0.003 0.000 0.339 122 Y C -1.178 174.733 175.900 0.018 0.000 0.996 122 Y CA -0.683 57.408 58.100 -0.014 0.000 1.046 122 Y CB 2.072 40.472 38.460 -0.099 0.000 1.226 122 Y HN 0.493 nan 8.280 nan 0.000 0.445 123 V N 5.931 125.787 119.914 -0.096 0.000 2.357 123 V HA 0.787 4.906 4.120 -0.002 0.000 0.284 123 V C 0.205 176.347 176.094 0.079 0.000 1.018 123 V CA -0.146 62.180 62.300 0.044 0.000 0.841 123 V CB 0.862 32.679 31.823 -0.010 0.000 0.991 123 V HN 0.935 nan 8.190 nan 0.000 0.437 124 G N 2.457 111.422 108.800 0.274 0.000 2.630 124 G HA2 0.650 4.609 3.960 -0.002 0.000 0.296 124 G HA3 0.650 4.609 3.960 -0.002 0.000 0.296 124 G C -0.196 174.808 174.900 0.173 0.000 1.285 124 G CA -0.008 45.274 45.100 0.302 0.000 0.958 124 G HN 0.630 nan 8.290 nan 0.000 0.479 125 D N -1.582 118.907 120.400 0.148 0.000 2.486 125 D HA 0.116 4.755 4.640 -0.002 0.000 0.243 125 D C -0.641 175.727 176.300 0.113 0.000 1.146 125 D CA 0.095 54.159 54.000 0.107 0.000 0.821 125 D CB 1.112 41.959 40.800 0.078 0.000 1.201 125 D HN 0.241 nan 8.370 nan 0.000 0.525 126 D N -0.108 120.358 120.400 0.109 0.000 2.559 126 D HA 0.332 4.971 4.640 -0.002 0.000 0.250 126 D C 1.452 177.781 176.300 0.049 0.000 1.135 126 D CA -0.688 53.353 54.000 0.069 0.000 0.955 126 D CB 2.158 42.983 40.800 0.040 0.000 1.442 126 D HN -0.173 nan 8.370 nan 0.000 0.471 127 L N 1.031 122.235 121.223 -0.030 0.000 2.191 127 L HA -0.092 4.247 4.340 -0.002 0.000 0.212 127 L C 2.270 179.166 176.870 0.044 0.000 1.103 127 L CA 0.559 55.394 54.840 -0.008 0.000 0.769 127 L CB -0.298 41.699 42.059 -0.103 0.000 0.908 127 L HN 0.453 nan 8.230 nan 0.000 0.438 128 I N 0.235 120.816 120.570 0.018 0.000 2.530 128 I HA -0.288 3.881 4.170 -0.002 0.000 0.257 128 I C 1.800 177.917 176.117 0.000 0.000 1.179 128 I CA 1.576 62.884 61.300 0.014 0.000 1.440 128 I CB -0.323 37.688 38.000 0.018 0.000 1.087 128 I HN 0.226 nan 8.210 nan 0.000 0.440 129 D N -0.926 119.490 120.400 0.026 0.000 2.323 129 D HA -0.168 4.471 4.640 -0.002 0.000 0.209 129 D C 1.753 177.923 176.300 -0.217 0.000 0.973 129 D CA 0.389 54.344 54.000 -0.074 0.000 0.874 129 D CB -0.306 40.565 40.800 0.117 0.000 0.930 129 D HN 0.584 nan 8.370 nan 0.000 0.521 130 W N 2.136 123.315 121.300 -0.202 0.000 2.381 130 W HA -0.087 4.573 4.660 -0.001 0.000 0.301 130 W C -1.295 175.079 176.519 -0.243 0.000 1.205 130 W CA 0.748 57.974 57.345 -0.199 0.000 1.285 130 W CB -0.836 28.552 29.460 -0.120 0.000 1.133 130 W HN 0.004 nan 8.180 nan 0.000 0.521 131 P HA -0.205 nan 4.420 nan 0.000 0.216 131 P C 1.771 178.673 177.300 -0.663 0.000 1.150 131 P CA 1.978 64.780 63.100 -0.496 0.000 0.843 131 P CB -0.194 31.357 31.700 -0.247 0.000 0.787 132 V N -1.443 118.023 119.914 -0.747 0.000 2.407 132 V HA -0.181 3.938 4.120 -0.002 0.000 0.245 132 V C 2.355 177.816 176.094 -1.056 0.000 1.041 132 V CA 1.613 63.309 62.300 -1.007 0.000 1.040 132 V CB -1.093 30.080 31.823 -1.083 0.000 0.671 132 V HN 0.071 nan 8.190 nan 0.000 0.455 133 M N -0.150 118.823 119.600 -1.044 0.000 2.149 133 M HA -0.255 4.223 4.480 -0.002 0.000 0.261 133 M C 2.212 177.947 176.300 -0.941 0.000 1.064 133 M CA 2.003 56.823 55.300 -0.801 0.000 1.102 133 M CB -0.495 31.829 32.600 -0.461 0.000 1.369 133 M HN 0.378 nan 8.290 nan 0.000 0.408 134 E N 0.617 119.927 120.200 -1.484 0.000 2.209 134 E HA -0.209 4.139 4.350 -0.002 0.000 0.196 134 E C 1.563 177.851 176.600 -0.521 0.000 0.993 134 E CA 1.197 56.896 56.400 -1.168 0.000 0.819 134 E CB 0.173 29.208 29.700 -1.108 0.000 0.745 134 E HN 0.464 nan 8.360 nan 0.000 0.477 135 K N 0.122 120.223 120.400 -0.499 0.000 2.356 135 K HA 0.056 4.374 4.320 -0.002 0.000 0.195 135 K C 0.705 177.229 176.600 -0.127 0.000 1.037 135 K CA 0.331 56.466 56.287 -0.254 0.000 1.014 135 K CB 0.933 33.302 32.500 -0.219 0.000 0.815 135 K HN 0.055 nan 8.250 nan 0.000 0.507 136 V N -2.459 117.339 119.914 -0.193 0.000 3.170 136 V HA 0.398 4.516 4.120 -0.002 0.000 0.309 136 V C 1.332 177.424 176.094 -0.004 0.000 1.071 136 V CA -0.317 61.959 62.300 -0.039 0.000 1.063 136 V CB 1.185 32.983 31.823 -0.041 0.000 1.123 136 V HN 0.144 nan 8.190 nan 0.000 0.464 137 G N 0.744 109.567 108.800 0.039 0.000 2.408 137 G HA2 0.012 3.970 3.960 -0.002 0.000 0.217 137 G HA3 0.012 3.970 3.960 -0.002 0.000 0.217 137 G C 0.328 175.253 174.900 0.041 0.000 1.150 137 G CA 1.077 46.199 45.100 0.037 0.000 0.776 137 G HN 0.766 nan 8.290 nan 0.000 0.542 138 L N 1.808 123.062 121.223 0.052 0.000 2.415 138 L HA 0.538 4.877 4.340 -0.002 0.000 0.268 138 L C -0.128 176.799 176.870 0.095 0.000 0.984 138 L CA -0.861 54.020 54.840 0.069 0.000 0.853 138 L CB 1.821 43.914 42.059 0.056 0.000 1.215 138 L HN 0.069 nan 8.230 nan 0.000 0.419 139 S N 3.711 119.478 115.700 0.113 0.000 2.508 139 S HA 0.876 5.345 4.470 -0.002 0.000 0.284 139 S C -0.453 174.267 174.600 0.200 0.000 1.192 139 S CA -0.680 57.611 58.200 0.152 0.000 1.070 139 S CB 1.751 65.046 63.200 0.158 0.000 1.004 139 S HN 0.375 nan 8.310 nan 0.000 0.493 140 V N 1.760 121.802 119.914 0.214 0.000 2.638 140 V HA 0.781 4.900 4.120 -0.002 0.000 0.306 140 V C 0.066 176.258 176.094 0.164 0.000 1.052 140 V CA -0.767 61.653 62.300 0.199 0.000 0.885 140 V CB 1.470 33.417 31.823 0.206 0.000 0.999 140 V HN 1.205 nan 8.190 nan 0.000 0.424 141 A N 4.068 126.945 122.820 0.095 0.000 2.317 141 A HA 0.849 5.168 4.320 -0.002 0.000 0.327 141 A C -0.060 177.524 177.584 -0.001 0.000 1.178 141 A CA -0.548 51.527 52.037 0.064 0.000 0.817 141 A CB 1.439 20.461 19.000 0.037 0.000 1.189 141 A HN 1.402 nan 8.150 nan 0.000 0.489 142 V N 0.364 120.287 119.914 0.014 0.000 3.185 142 V HA 0.488 4.607 4.120 -0.002 0.000 0.305 142 V C 1.458 177.523 176.094 -0.047 0.000 1.090 142 V CA 0.316 62.604 62.300 -0.020 0.000 1.107 142 V CB 0.220 32.046 31.823 0.004 0.000 1.061 142 V HN 1.432 nan 8.190 nan 0.000 0.480 143 A N 1.963 124.744 122.820 -0.066 0.000 1.948 143 A HA -0.156 4.163 4.320 -0.002 0.000 0.220 143 A C 1.461 179.015 177.584 -0.051 0.000 1.177 143 A CA 1.887 53.880 52.037 -0.073 0.000 0.636 143 A CB -0.804 18.159 19.000 -0.063 0.000 0.815 143 A HN 1.195 nan 8.150 nan 0.000 0.449 144 D N -0.788 119.592 120.400 -0.033 0.000 2.615 144 D HA 0.497 5.136 4.640 -0.002 0.000 0.236 144 D C 0.357 176.648 176.300 -0.015 0.000 1.233 144 D CA 0.260 54.243 54.000 -0.029 0.000 0.829 144 D CB -0.643 40.145 40.800 -0.022 0.000 1.024 144 D HN 0.370 nan 8.370 nan 0.000 0.490 145 A N 0.514 123.330 122.820 -0.006 0.000 2.409 145 A HA 0.087 4.406 4.320 -0.002 0.000 0.246 145 A C 0.485 178.084 177.584 0.025 0.000 1.099 145 A CA -0.331 51.724 52.037 0.029 0.000 0.789 145 A CB -0.056 18.968 19.000 0.039 0.000 1.053 145 A HN 0.531 nan 8.150 nan 0.000 0.503 146 H N 0.928 119.992 119.070 -0.011 0.000 3.064 146 H HA 0.014 4.570 4.556 0.000 0.000 0.329 146 H C -1.646 173.660 175.328 -0.037 0.000 1.020 146 H CA -0.655 55.381 56.048 -0.021 0.000 1.402 146 H CB 0.772 30.524 29.762 -0.016 0.000 1.379 146 H HN 0.227 nan 8.280 nan 0.000 0.594 147 P HA -0.122 nan 4.420 nan 0.000 0.219 147 P C 1.567 178.843 177.300 -0.040 0.000 1.146 147 P CA 1.042 64.020 63.100 -0.204 0.000 0.808 147 P CB 0.176 31.715 31.700 -0.269 0.000 0.779 148 L N -2.126 119.205 121.223 0.180 0.000 2.418 148 L HA -0.027 4.311 4.340 -0.002 0.000 0.218 148 L C 2.090 178.948 176.870 -0.021 0.000 1.125 148 L CA 0.373 55.272 54.840 0.097 0.000 0.835 148 L CB -0.481 41.655 42.059 0.130 0.000 0.953 148 L HN 0.010 nan 8.230 nan 0.000 0.454 149 L N -0.174 121.069 121.223 0.034 0.000 2.162 149 L HA -0.019 4.319 4.340 -0.002 0.000 0.205 149 L C 2.227 179.041 176.870 -0.093 0.000 1.086 149 L CA 1.310 56.114 54.840 -0.060 0.000 0.778 149 L CB -0.099 41.987 42.059 0.044 0.000 0.928 149 L HN 0.045 nan 8.230 nan 0.000 0.446 150 I N 0.617 121.155 120.570 -0.054 0.000 2.113 150 I HA -0.275 3.894 4.170 -0.002 0.000 0.242 150 I C -0.418 175.646 176.117 -0.087 0.000 1.064 150 I CA 1.625 62.887 61.300 -0.063 0.000 1.320 150 I CB -1.490 36.472 38.000 -0.063 0.000 1.028 150 I HN 0.286 nan 8.210 nan 0.000 0.406 151 P HA -0.062 nan 4.420 nan 0.000 0.230 151 P C 1.137 178.346 177.300 -0.152 0.000 1.158 151 P CA 1.074 64.106 63.100 -0.112 0.000 0.769 151 P CB -0.060 31.574 31.700 -0.110 0.000 0.807 152 R N -0.502 119.840 120.500 -0.262 0.000 2.161 152 R HA 0.241 4.579 4.340 -0.002 0.000 0.213 152 R C 1.057 177.283 176.300 -0.122 0.000 1.055 152 R CA 0.175 56.009 56.100 -0.444 0.000 0.996 152 R CB -0.280 29.294 30.300 -1.210 0.000 0.901 152 R HN 0.118 nan 8.270 nan 0.000 0.456 153 A N 1.322 124.145 122.820 0.005 0.000 2.351 153 A HA 0.082 4.401 4.320 -0.002 0.000 0.257 153 A C 0.236 177.902 177.584 0.137 0.000 1.087 153 A CA -0.525 51.610 52.037 0.163 0.000 0.798 153 A CB 0.478 19.560 19.000 0.137 0.000 1.033 153 A HN 0.027 nan 8.150 nan 0.000 0.488 154 D N -0.835 119.671 120.400 0.177 0.000 2.144 154 D HA -0.060 4.579 4.640 -0.002 0.000 0.199 154 D C -0.260 176.162 176.300 0.205 0.000 0.984 154 D CA 2.056 56.153 54.000 0.161 0.000 0.834 154 D CB -0.005 40.886 40.800 0.152 0.000 0.955 154 D HN 0.525 nan 8.370 nan 0.000 0.465 155 Y N 0.179 120.512 120.300 0.055 0.000 2.457 155 Y HA 0.384 4.934 4.550 -0.001 0.000 0.343 155 Y C -1.273 174.646 175.900 0.031 0.000 0.994 155 Y CA -1.061 57.060 58.100 0.036 0.000 1.031 155 Y CB 1.615 40.092 38.460 0.029 0.000 1.246 155 Y HN -0.398 nan 8.280 nan 0.000 0.449 156 V N 5.666 125.242 119.914 -0.564 0.000 2.370 156 V HA 0.320 4.438 4.120 -0.002 0.000 0.283 156 V C 0.142 175.717 176.094 -0.866 0.000 1.023 156 V CA -0.585 61.416 62.300 -0.498 0.000 0.857 156 V CB 1.349 33.011 31.823 -0.268 0.000 0.985 156 V HN 0.908 nan 8.190 nan 0.000 0.443 157 T N 2.718 116.940 114.554 -0.554 0.000 2.856 157 T HA 0.188 4.537 4.350 -0.002 0.000 0.306 157 T C 1.046 175.582 174.700 -0.273 0.000 1.062 157 T CA -0.183 61.665 62.100 -0.420 0.000 1.083 157 T CB 0.947 69.723 68.868 -0.153 0.000 0.984 157 T HN 0.509 nan 8.240 nan 0.000 0.542 158 R N 0.476 120.873 120.500 -0.172 0.000 2.119 158 R HA 0.278 4.617 4.340 -0.002 0.000 0.222 158 R C 0.578 176.856 176.300 -0.037 0.000 1.088 158 R CA 0.628 56.691 56.100 -0.061 0.000 0.984 158 R CB -0.200 30.134 30.300 0.056 0.000 0.884 158 R HN 0.605 nan 8.270 nan 0.000 0.447 159 I N 0.784 121.317 120.570 -0.062 0.000 2.440 159 I HA 0.299 4.468 4.170 -0.002 0.000 0.294 159 I C 0.551 176.652 176.117 -0.027 0.000 0.995 159 I CA -1.439 59.849 61.300 -0.020 0.000 1.306 159 I CB 0.905 38.900 38.000 -0.008 0.000 1.407 159 I HN 0.059 nan 8.210 nan 0.000 0.501 160 A N 4.298 127.115 122.820 -0.006 0.000 2.366 160 A HA 0.537 4.856 4.320 -0.002 0.000 0.249 160 A C 0.806 178.392 177.584 0.004 0.000 1.084 160 A CA -0.046 51.988 52.037 -0.005 0.000 0.794 160 A CB -0.117 18.883 19.000 0.000 0.000 1.034 160 A HN 0.909 nan 8.150 nan 0.000 0.491 161 G N -0.936 107.867 108.800 0.006 0.000 2.353 161 G HA2 0.488 4.447 3.960 -0.002 0.000 0.239 161 G HA3 0.488 4.447 3.960 -0.002 0.000 0.239 161 G C 1.254 176.165 174.900 0.019 0.000 1.295 161 G CA 0.477 45.587 45.100 0.016 0.000 0.884 161 G HN 2.326 nan 8.290 nan 0.000 0.537 162 G N 1.830 110.648 108.800 0.030 0.000 2.212 162 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.266 162 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.266 162 G C 1.278 176.202 174.900 0.041 0.000 0.978 162 G CA 0.642 45.761 45.100 0.032 0.000 0.632 162 G HN 0.725 nan 8.290 nan 0.000 0.537 163 R N -0.175 120.348 120.500 0.038 0.000 2.437 163 R HA 0.442 4.780 4.340 -0.002 0.000 0.257 163 R C 1.600 177.933 176.300 0.054 0.000 0.927 163 R CA 0.901 57.026 56.100 0.042 0.000 1.078 163 R CB 0.502 30.822 30.300 0.034 0.000 1.161 163 R HN 1.386 nan 8.270 nan 0.000 0.529 164 G N -0.040 108.793 108.800 0.054 0.000 2.173 164 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.142 164 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.142 164 G C 0.880 175.792 174.900 0.021 0.000 1.019 164 G CA 0.132 45.269 45.100 0.062 0.000 0.699 164 G HN 0.295 nan 8.290 nan 0.000 0.495 165 A N -0.083 122.740 122.820 0.004 0.000 1.902 165 A HA 0.254 4.573 4.320 -0.002 0.000 0.217 165 A C 2.537 180.113 177.584 -0.012 0.000 1.181 165 A CA 2.575 54.594 52.037 -0.028 0.000 0.623 165 A CB -0.413 18.580 19.000 -0.011 0.000 0.818 165 A HN 1.047 nan 8.150 nan 0.000 0.443 166 V N 0.113 120.041 119.914 0.023 0.000 2.343 166 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 166 V C 2.673 178.793 176.094 0.043 0.000 1.051 166 V CA 2.328 64.649 62.300 0.035 0.000 1.036 166 V CB -0.808 31.046 31.823 0.050 0.000 0.654 166 V HN 0.663 nan 8.190 nan 0.000 0.451 167 R N 0.959 121.497 120.500 0.064 0.000 2.091 167 R HA -0.221 4.118 4.340 -0.002 0.000 0.238 167 R C 2.222 178.573 176.300 0.085 0.000 1.136 167 R CA 2.305 58.467 56.100 0.104 0.000 0.959 167 R CB -0.723 29.662 30.300 0.142 0.000 0.856 167 R HN 0.672 nan 8.270 nan 0.000 0.437 168 E N -0.616 119.555 120.200 -0.048 0.000 2.085 168 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 168 E C 1.692 178.230 176.600 -0.104 0.000 0.994 168 E CA 1.672 57.882 56.400 -0.317 0.000 0.801 168 E CB 0.044 29.307 29.700 -0.729 0.000 0.743 168 E HN 0.244 nan 8.360 nan 0.000 0.453 169 V N 0.537 120.435 119.914 -0.027 0.000 2.358 169 V HA -0.309 3.810 4.120 -0.002 0.000 0.246 169 V C 2.576 178.681 176.094 0.018 0.000 1.047 169 V CA 1.596 63.902 62.300 0.010 0.000 1.035 169 V CB -0.501 31.346 31.823 0.041 0.000 0.658 169 V HN 0.542 nan 8.190 nan 0.000 0.452 170 C N 0.210 119.535 119.300 0.041 0.000 2.413 170 C HA -0.176 4.283 4.460 -0.002 0.000 0.276 170 C C 2.544 177.577 174.990 0.071 0.000 1.248 170 C CA 0.994 60.045 59.018 0.054 0.000 1.742 170 C CB -1.082 26.701 27.740 0.072 0.000 2.017 170 C HN 0.593 nan 8.230 nan 0.000 0.481 171 D N 0.475 120.943 120.400 0.113 0.000 2.144 171 D HA -0.106 4.533 4.640 -0.002 0.000 0.199 171 D C 1.907 178.267 176.300 0.099 0.000 0.984 171 D CA 0.870 54.960 54.000 0.149 0.000 0.834 171 D CB -0.533 40.441 40.800 0.289 0.000 0.955 171 D HN 0.345 nan 8.370 nan 0.000 0.465 172 L N 0.683 121.938 121.223 0.053 0.000 2.017 172 L HA -0.108 4.231 4.340 -0.002 0.000 0.208 172 L C 2.197 179.052 176.870 -0.024 0.000 1.073 172 L CA 1.413 56.240 54.840 -0.022 0.000 0.745 172 L CB -0.620 41.350 42.059 -0.149 0.000 0.894 172 L HN 0.008 nan 8.230 nan 0.000 0.432 173 L N -1.283 119.932 121.223 -0.013 0.000 2.017 173 L HA -0.252 4.086 4.340 -0.002 0.000 0.208 173 L C 2.560 179.434 176.870 0.006 0.000 1.073 173 L CA 1.456 56.292 54.840 -0.007 0.000 0.745 173 L CB -0.731 41.329 42.059 0.002 0.000 0.894 173 L HN 0.307 nan 8.230 nan 0.000 0.432 174 L N -0.653 120.583 121.223 0.021 0.000 2.046 174 L HA -0.237 4.101 4.340 -0.002 0.000 0.208 174 L C 2.594 179.478 176.870 0.023 0.000 1.077 174 L CA 0.815 55.670 54.840 0.026 0.000 0.747 174 L CB -0.528 41.556 42.059 0.041 0.000 0.896 174 L HN 0.233 nan 8.230 nan 0.000 0.432 175 L N 0.379 121.618 121.223 0.027 0.000 2.012 175 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 175 L C 2.628 179.503 176.870 0.009 0.000 1.073 175 L CA 2.082 56.934 54.840 0.021 0.000 0.748 175 L CB -0.735 41.340 42.059 0.027 0.000 0.891 175 L HN 0.151 nan 8.230 nan 0.000 0.431 176 A N -1.298 121.522 122.820 -0.001 0.000 1.972 176 A HA -0.226 4.092 4.320 -0.002 0.000 0.219 176 A C 2.089 179.672 177.584 -0.001 0.000 1.169 176 A CA 1.819 53.852 52.037 -0.007 0.000 0.635 176 A CB -0.512 18.477 19.000 -0.019 0.000 0.810 176 A HN 0.719 nan 8.150 nan 0.000 0.446 177 Q N -1.627 118.175 119.800 0.003 0.000 2.280 177 Q HA 0.306 4.645 4.340 -0.002 0.000 0.201 177 Q C 0.864 176.868 176.000 0.006 0.000 0.890 177 Q CA 0.218 56.024 55.803 0.004 0.000 0.947 177 Q CB 0.298 29.039 28.738 0.004 0.000 1.081 177 Q HN 0.816 nan 8.270 nan 0.000 0.502 178 G N 1.869 110.674 108.800 0.008 0.000 2.198 178 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.260 178 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.260 178 G C 0.513 175.420 174.900 0.011 0.000 1.025 178 G CA 0.679 45.785 45.100 0.009 0.000 0.769 178 G HN 0.334 nan 8.290 nan 0.000 0.507 179 K N -1.190 119.219 120.400 0.014 0.000 2.374 179 K HA 0.384 4.703 4.320 -0.002 0.000 0.202 179 K C 2.072 178.687 176.600 0.024 0.000 1.040 179 K CA -0.071 56.225 56.287 0.015 0.000 1.085 179 K CB 0.326 32.833 32.500 0.012 0.000 0.873 179 K HN 0.240 nan 8.250 nan 0.000 0.539 180 L N 1.761 123.002 121.223 0.030 0.000 2.027 180 L HA -0.125 4.213 4.340 -0.002 0.000 0.206 180 L C 1.237 178.135 176.870 0.047 0.000 1.074 180 L CA 2.031 56.898 54.840 0.045 0.000 0.745 180 L CB -0.176 41.910 42.059 0.046 0.000 0.898 180 L HN 0.079 nan 8.230 nan 0.000 0.433 181 D N 0.228 120.648 120.400 0.034 0.000 2.123 181 D HA -0.155 4.483 4.640 -0.002 0.000 0.196 181 D C 2.066 178.387 176.300 0.035 0.000 0.992 181 D CA 1.621 55.640 54.000 0.032 0.000 0.833 181 D CB -0.019 40.793 40.800 0.021 0.000 0.954 181 D HN 0.642 nan 8.370 nan 0.000 0.455 182 E N 0.200 120.417 120.200 0.029 0.000 2.474 182 E HA 0.447 4.796 4.350 -0.002 0.000 0.195 182 E C 0.901 177.514 176.600 0.021 0.000 1.039 182 E CA 0.397 56.811 56.400 0.023 0.000 0.881 182 E CB -0.240 29.468 29.700 0.014 0.000 0.970 182 E HN 0.348 nan 8.360 nan 0.000 0.486 183 A N 1.485 124.322 122.820 0.029 0.000 2.462 183 A HA 0.519 4.838 4.320 -0.002 0.000 0.243 183 A C 0.076 177.660 177.584 -0.000 0.000 1.076 183 A CA -0.166 51.877 52.037 0.009 0.000 0.773 183 A CB 0.432 19.445 19.000 0.021 0.000 1.010 183 A HN 0.123 nan 8.150 nan 0.000 0.493 184 K N 1.123 121.479 120.400 -0.073 0.000 2.397 184 K HA 0.681 5.000 4.320 -0.002 0.000 0.253 184 K C -0.017 176.383 176.600 -0.333 0.000 0.932 184 K CA -0.122 56.091 56.287 -0.124 0.000 0.795 184 K CB 2.070 34.532 32.500 -0.064 0.000 1.159 184 K HN 0.948 nan 8.250 nan 0.000 0.424 185 G N 1.140 109.543 108.800 -0.661 0.000 2.866 185 G HA2 0.556 4.514 3.960 -0.002 0.000 0.289 185 G HA3 0.556 4.514 3.960 -0.002 0.000 0.289 185 G C -1.508 173.108 174.900 -0.473 0.000 1.396 185 G CA -0.488 44.099 45.100 -0.856 0.000 0.848 185 G HN 0.306 nan 8.290 nan 0.000 0.515 186 Q N -0.358 119.307 119.800 -0.225 0.000 2.340 186 Q HA 0.591 4.930 4.340 -0.002 0.000 0.268 186 Q C -0.293 175.832 176.000 0.207 0.000 1.031 186 Q CA -0.492 55.345 55.803 0.057 0.000 0.804 186 Q CB 2.158 30.903 28.738 0.011 0.000 1.286 186 Q HN 0.393 nan 8.270 nan 0.000 0.448 187 S N 3.418 119.303 115.700 0.309 0.000 3.940 187 S HA 0.454 4.922 4.470 -0.002 0.000 0.210 187 S C -0.302 174.372 174.600 0.123 0.000 1.419 187 S CA -0.353 57.992 58.200 0.243 0.000 0.912 187 S CB -0.945 62.340 63.200 0.141 0.000 1.489 187 S HN 0.535 nan 8.310 nan 0.000 0.469 188 I N 0.000 120.630 120.570 0.100 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 188 I CA 0.000 61.334 61.300 0.057 0.000 1.566 188 I CB 0.000 38.020 38.000 0.033 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494