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_G 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 0.000 176.886 176.870 0.027 0.000 1.165 8 L CA 0.000 54.851 54.840 0.019 0.000 0.813 8 L CB 0.000 42.065 42.059 0.010 0.000 0.961 9 A N 1.664 124.498 122.820 0.024 0.000 2.401 9 A HA 0.873 5.191 4.320 -0.002 0.000 0.259 9 A C 0.706 178.310 177.584 0.034 0.000 1.103 9 A CA 0.413 52.468 52.037 0.029 0.000 0.789 9 A CB 0.361 19.372 19.000 0.018 0.000 1.035 9 A HN 2.574 nan 8.150 nan 0.000 0.491 10 T N -1.738 112.848 114.554 0.053 0.000 2.907 10 T HA 0.340 4.688 4.350 -0.002 0.000 0.290 10 T C 0.963 175.679 174.700 0.027 0.000 1.066 10 T CA -0.041 62.099 62.100 0.066 0.000 1.012 10 T CB 0.686 69.640 68.868 0.143 0.000 1.184 10 T HN 1.420 nan 8.240 nan 0.000 0.522 11 C N -0.154 119.115 119.300 -0.051 0.000 2.466 11 C HA 0.223 4.682 4.460 -0.002 0.000 0.283 11 C C 1.401 176.173 174.990 -0.364 0.000 1.472 11 C CA -0.212 58.669 59.018 -0.229 0.000 1.765 11 C CB -2.437 25.103 27.740 -0.334 0.000 1.724 11 C HN 0.802 nan 8.230 nan 0.000 0.560 12 Y N 1.724 122.055 120.300 0.051 0.000 2.467 12 Y HA 0.490 5.037 4.550 -0.004 0.000 0.250 12 Y C 1.498 177.439 175.900 0.068 0.000 1.155 12 Y CA 0.616 58.756 58.100 0.066 0.000 1.249 12 Y CB 0.007 38.529 38.460 0.103 0.000 1.146 12 Y HN 0.604 nan 8.280 nan 0.000 0.524 13 G N -0.012 108.889 108.800 0.170 0.000 2.392 13 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.677 13 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.677 13 G C -3.212 171.767 174.900 0.131 0.000 1.334 13 G CA -1.616 43.562 45.100 0.130 0.000 0.961 13 G HN -0.221 nan 8.290 nan 0.000 0.616 14 P HA 0.421 nan 4.420 nan 0.000 0.267 14 P C 0.364 177.733 177.300 0.114 0.000 1.200 14 P CA -0.024 63.127 63.100 0.085 0.000 0.772 14 P CB 1.127 32.865 31.700 0.063 0.000 0.855 15 V N -0.731 119.235 119.914 0.088 0.000 3.046 15 V HA 0.747 4.866 4.120 -0.002 0.000 0.316 15 V C -0.026 176.105 176.094 0.061 0.000 1.104 15 V CA -1.050 61.306 62.300 0.092 0.000 1.006 15 V CB 1.621 33.450 31.823 0.009 0.000 1.058 15 V HN 0.586 nan 8.190 nan 0.000 0.440 16 S N 1.611 117.351 115.700 0.068 0.000 2.593 16 S HA 0.577 5.046 4.470 -0.002 0.000 0.269 16 S C 1.369 175.985 174.600 0.027 0.000 1.334 16 S CA 0.069 58.298 58.200 0.048 0.000 1.015 16 S CB 1.205 64.440 63.200 0.058 0.000 0.912 16 S HN 1.953 nan 8.310 nan 0.000 0.541 17 A N 1.209 124.044 122.820 0.024 0.000 1.940 17 A HA -0.136 4.183 4.320 -0.002 0.000 0.219 17 A C 1.819 179.412 177.584 0.015 0.000 1.176 17 A CA 2.060 54.107 52.037 0.016 0.000 0.631 17 A CB -1.306 17.703 19.000 0.016 0.000 0.814 17 A HN 0.968 nan 8.150 nan 0.000 0.446 18 D N -0.654 119.760 120.400 0.023 0.000 2.117 18 D HA -0.106 4.533 4.640 -0.002 0.000 0.197 18 D C 1.830 178.142 176.300 0.021 0.000 0.987 18 D CA 1.414 55.428 54.000 0.025 0.000 0.829 18 D CB -0.103 40.718 40.800 0.034 0.000 0.961 18 D HN 0.143 nan 8.370 nan 0.000 0.460 19 V N 0.269 120.196 119.914 0.022 0.000 2.358 19 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 19 V C 2.417 178.487 176.094 -0.041 0.000 1.047 19 V CA 1.681 63.979 62.300 -0.002 0.000 1.035 19 V CB -0.455 31.365 31.823 -0.005 0.000 0.658 19 V HN 0.261 nan 8.190 nan 0.000 0.452 20 M N 0.571 120.150 119.600 -0.036 0.000 2.117 20 M HA -0.084 4.395 4.480 -0.002 0.000 0.262 20 M C 2.033 178.321 176.300 -0.020 0.000 1.065 20 M CA 2.173 57.451 55.300 -0.037 0.000 1.114 20 M CB -0.652 31.934 32.600 -0.022 0.000 1.361 20 M HN 0.271 nan 8.290 nan 0.000 0.408 21 A N -0.471 122.346 122.820 -0.006 0.000 1.930 21 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 21 A C 2.140 179.725 177.584 0.002 0.000 1.175 21 A CA 1.793 53.830 52.037 0.000 0.000 0.627 21 A CB -0.585 18.419 19.000 0.006 0.000 0.815 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 K N -0.185 120.217 120.400 0.003 0.000 2.057 22 K HA -0.055 4.264 4.320 -0.002 0.000 0.207 22 K C 2.279 178.880 176.600 0.001 0.000 1.049 22 K CA 1.161 57.453 56.287 0.009 0.000 0.931 22 K CB -0.330 32.182 32.500 0.019 0.000 0.714 22 K HN 0.426 nan 8.250 nan 0.000 0.440 23 A N 1.597 124.407 122.820 -0.017 0.000 1.933 23 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 23 A C 2.092 179.669 177.584 -0.012 0.000 1.175 23 A CA 1.411 53.433 52.037 -0.025 0.000 0.628 23 A CB -0.365 18.600 19.000 -0.060 0.000 0.814 23 A HN 0.262 nan 8.150 nan 0.000 0.444 24 E N 0.411 120.605 120.200 -0.009 0.000 2.209 24 E HA -0.182 4.167 4.350 -0.002 0.000 0.196 24 E C 0.873 177.473 176.600 0.001 0.000 0.993 24 E CA 0.936 57.334 56.400 -0.003 0.000 0.819 24 E CB -0.226 29.473 29.700 -0.002 0.000 0.745 24 E HN 0.555 nan 8.360 nan 0.000 0.477 25 N N 0.402 119.104 118.700 0.004 0.000 2.336 25 N HA 0.025 4.764 4.740 -0.002 0.000 0.189 25 N C -0.117 175.399 175.510 0.010 0.000 1.113 25 N CA -0.046 53.008 53.050 0.007 0.000 0.858 25 N CB 0.399 38.892 38.487 0.010 0.000 0.970 25 N HN 0.094 nan 8.380 nan 0.000 0.471 26 I N 1.448 122.025 120.570 0.010 0.000 2.396 26 I HA 0.115 4.284 4.170 -0.002 0.000 0.289 26 I C 1.410 177.534 176.117 0.012 0.000 1.056 26 I CA 0.170 61.479 61.300 0.016 0.000 1.365 26 I CB 1.064 39.075 38.000 0.018 0.000 1.407 26 I HN -0.104 nan 8.210 nan 0.000 0.509 27 R N 4.382 124.889 120.500 0.012 0.000 2.373 27 R HA 0.293 4.632 4.340 -0.002 0.000 0.221 27 R C -0.443 175.860 176.300 0.004 0.000 0.893 27 R CA -0.159 55.945 56.100 0.006 0.000 1.049 27 R CB 0.703 31.002 30.300 -0.001 0.000 1.119 27 R HN 0.422 nan 8.270 nan 0.000 0.535 28 L N 0.978 122.209 121.223 0.013 0.000 2.470 28 L HA 0.449 4.788 4.340 -0.002 0.000 0.268 28 L C -1.762 175.126 176.870 0.030 0.000 0.964 28 L CA -1.025 53.822 54.840 0.012 0.000 0.839 28 L CB 1.968 44.027 42.059 0.000 0.000 1.276 28 L HN -0.149 nan 8.230 nan 0.000 0.403 29 L N 6.366 127.603 121.223 0.022 0.000 2.298 29 L HA 0.651 4.990 4.340 -0.002 0.000 0.284 29 L C -1.128 175.738 176.870 -0.007 0.000 1.013 29 L CA -0.040 54.809 54.840 0.014 0.000 0.824 29 L CB 0.962 43.026 42.059 0.009 0.000 1.221 29 L HN 0.569 nan 8.230 nan 0.000 0.418 30 I N 6.080 126.626 120.570 -0.040 0.000 2.359 30 I HA 0.381 4.550 4.170 -0.002 0.000 0.294 30 I C -0.661 175.219 176.117 -0.395 0.000 0.987 30 I CA -0.557 60.661 61.300 -0.137 0.000 1.225 30 I CB 1.372 39.345 38.000 -0.047 0.000 1.366 30 I HN 0.471 nan 8.210 nan 0.000 0.466 31 L N 4.826 125.861 121.223 -0.314 0.000 2.362 31 L HA 0.429 4.768 4.340 -0.002 0.000 0.275 31 L C -0.349 176.356 176.870 -0.276 0.000 0.998 31 L CA -0.799 53.857 54.840 -0.308 0.000 0.820 31 L CB 1.898 43.897 42.059 -0.101 0.000 1.270 31 L HN 0.515 nan 8.230 nan 0.000 0.415 32 D N 1.164 121.402 120.400 -0.271 0.000 2.368 32 D HA 0.169 4.808 4.640 -0.002 0.000 0.240 32 D C 0.484 176.800 176.300 0.028 0.000 1.169 32 D CA -0.180 53.799 54.000 -0.035 0.000 0.906 32 D CB 1.656 42.498 40.800 0.069 0.000 1.187 32 D HN 0.181 nan 8.370 nan 0.000 0.435 33 V N 0.975 120.935 119.914 0.078 0.000 2.423 33 V HA 0.022 4.141 4.120 -0.002 0.000 0.233 33 V C 0.339 176.478 176.094 0.075 0.000 1.067 33 V CA 0.754 63.123 62.300 0.114 0.000 1.073 33 V CB -0.359 31.557 31.823 0.156 0.000 0.715 33 V HN 0.590 nan 8.190 nan 0.000 0.485 34 D N 0.797 121.231 120.400 0.057 0.000 2.358 34 D HA 0.392 5.031 4.640 -0.002 0.000 0.258 34 D C 1.046 177.364 176.300 0.030 0.000 1.223 34 D CA 1.321 55.336 54.000 0.024 0.000 0.886 34 D CB 0.934 41.746 40.800 0.021 0.000 1.120 34 D HN 0.581 nan 8.370 nan 0.000 0.482 35 G N 1.243 110.053 108.800 0.017 0.000 2.194 35 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.236 35 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.236 35 G C 0.804 175.725 174.900 0.034 0.000 0.987 35 G CA 0.242 45.357 45.100 0.025 0.000 0.635 35 G HN 0.473 nan 8.290 nan 0.000 0.520 36 V N -0.117 119.821 119.914 0.040 0.000 3.134 36 V HA 0.354 4.473 4.120 -0.002 0.000 0.222 36 V C 2.319 178.446 176.094 0.054 0.000 1.247 36 V CA 1.210 63.535 62.300 0.043 0.000 1.281 36 V CB -0.090 31.757 31.823 0.039 0.000 1.169 36 V HN 0.191 nan 8.190 nan 0.000 0.512 37 L N 1.127 122.399 121.223 0.081 0.000 2.492 37 L HA 0.164 4.503 4.340 -0.002 0.000 0.223 37 L C 0.983 177.903 176.870 0.083 0.000 1.132 37 L CA 0.689 55.615 54.840 0.144 0.000 0.850 37 L CB 0.091 42.316 42.059 0.277 0.000 0.966 37 L HN 0.520 nan 8.230 nan 0.000 0.454 38 S N -2.554 113.144 115.700 -0.003 0.000 2.704 38 S HA 0.247 4.716 4.470 -0.002 0.000 0.296 38 S C -0.013 174.574 174.600 -0.021 0.000 1.138 38 S CA -0.546 57.612 58.200 -0.071 0.000 0.875 38 S CB 1.569 64.672 63.200 -0.162 0.000 1.151 38 S HN 0.159 nan 8.310 nan 0.000 0.500 39 D N -0.934 119.456 120.400 -0.018 0.000 2.325 39 D HA 0.277 4.916 4.640 -0.002 0.000 0.234 39 D C 1.313 177.606 176.300 -0.011 0.000 1.122 39 D CA 0.486 54.484 54.000 -0.004 0.000 0.850 39 D CB -0.541 40.263 40.800 0.006 0.000 0.921 39 D HN 1.388 nan 8.370 nan 0.000 0.513 40 G N -0.130 108.658 108.800 -0.020 0.000 2.175 40 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.244 40 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.244 40 G C 0.018 174.890 174.900 -0.046 0.000 0.982 40 G CA 0.094 45.181 45.100 -0.022 0.000 0.641 40 G HN 0.394 nan 8.290 nan 0.000 0.527 41 L N 1.379 122.565 121.223 -0.062 0.000 2.350 41 L HA 0.595 4.934 4.340 -0.002 0.000 0.275 41 L C 0.278 177.075 176.870 -0.121 0.000 1.099 41 L CA -0.914 53.842 54.840 -0.139 0.000 0.808 41 L CB 1.079 43.008 42.059 -0.216 0.000 1.149 41 L HN -0.042 nan 8.230 nan 0.000 0.442 42 I N 2.837 123.301 120.570 -0.177 0.000 2.418 42 I HA 0.267 4.436 4.170 -0.002 0.000 0.287 42 I C -0.560 175.457 176.117 -0.167 0.000 1.008 42 I CA -0.580 60.670 61.300 -0.083 0.000 1.104 42 I CB 1.259 39.230 38.000 -0.049 0.000 1.264 42 I HN 0.369 nan 8.210 nan 0.000 0.438 43 Y N 6.390 126.673 120.300 -0.028 0.000 2.327 43 Y HA 0.532 5.081 4.550 -0.002 0.000 0.336 43 Y C 0.403 176.298 175.900 -0.009 0.000 1.035 43 Y CA -0.228 57.861 58.100 -0.018 0.000 1.165 43 Y CB 1.356 39.804 38.460 -0.020 0.000 1.181 43 Y HN 0.403 nan 8.280 nan 0.000 0.494 44 M N 2.637 122.295 119.600 0.097 0.000 2.464 44 M HA 0.621 5.100 4.480 -0.002 0.000 0.308 44 M C 0.146 176.483 176.300 0.062 0.000 1.127 44 M CA -0.604 54.733 55.300 0.063 0.000 0.913 44 M CB 2.405 35.019 32.600 0.023 0.000 1.689 44 M HN 0.806 nan 8.290 nan 0.000 0.445 45 G N 0.447 109.278 108.800 0.051 0.000 2.644 45 G HA2 0.357 4.316 3.960 -0.002 0.000 0.307 45 G HA3 0.357 4.316 3.960 -0.002 0.000 0.307 45 G C 0.065 174.982 174.900 0.028 0.000 1.250 45 G CA -0.563 44.562 45.100 0.041 0.000 0.996 45 G HN 0.715 nan 8.290 nan 0.000 0.489 46 N N -0.452 118.262 118.700 0.024 0.000 2.459 46 N HA -0.065 4.674 4.740 -0.002 0.000 0.181 46 N C 1.174 176.693 175.510 0.016 0.000 1.046 46 N CA 0.553 53.614 53.050 0.018 0.000 0.904 46 N CB 0.132 38.628 38.487 0.015 0.000 0.964 46 N HN 0.554 nan 8.380 nan 0.000 0.444 47 N N -0.384 118.326 118.700 0.018 0.000 2.276 47 N HA 0.162 4.901 4.740 -0.002 0.000 0.212 47 N C 0.633 176.153 175.510 0.017 0.000 1.127 47 N CA 0.172 53.231 53.050 0.016 0.000 0.834 47 N CB 0.671 39.167 38.487 0.015 0.000 1.014 47 N HN 0.118 nan 8.380 nan 0.000 0.491 48 G N 1.036 109.848 108.800 0.020 0.000 2.159 48 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.256 48 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.256 48 G C -0.213 174.703 174.900 0.027 0.000 0.977 48 G CA -0.109 45.004 45.100 0.022 0.000 0.652 48 G HN 0.372 nan 8.290 nan 0.000 0.531 49 E N 0.513 120.730 120.200 0.029 0.000 2.398 49 E HA 0.532 4.881 4.350 -0.002 0.000 0.263 49 E C 0.367 176.995 176.600 0.046 0.000 1.046 49 E CA 0.299 56.720 56.400 0.034 0.000 0.908 49 E CB 0.893 30.612 29.700 0.032 0.000 0.963 49 E HN 0.512 nan 8.360 nan 0.000 0.431 50 E N 1.737 121.967 120.200 0.051 0.000 2.292 50 E HA 0.404 4.752 4.350 -0.002 0.000 0.272 50 E C -1.656 174.986 176.600 0.070 0.000 0.881 50 E CA -0.780 55.661 56.400 0.068 0.000 0.754 50 E CB 0.821 30.557 29.700 0.060 0.000 1.201 50 E HN 0.211 nan 8.360 nan 0.000 0.425 51 L N 2.807 124.089 121.223 0.099 0.000 2.354 51 L HA 0.611 4.950 4.340 -0.002 0.000 0.264 51 L C -0.439 176.486 176.870 0.091 0.000 1.008 51 L CA -0.651 54.221 54.840 0.053 0.000 0.819 51 L CB 1.734 43.754 42.059 -0.065 0.000 1.339 51 L HN 0.477 nan 8.230 nan 0.000 0.420 52 K N 0.535 120.937 120.400 0.002 0.000 2.477 52 K HA 0.916 5.235 4.320 -0.002 0.000 0.255 52 K C -1.560 174.883 176.600 -0.261 0.000 0.952 52 K CA -0.725 55.498 56.287 -0.108 0.000 0.826 52 K CB 2.390 34.751 32.500 -0.232 0.000 1.331 52 K HN 0.750 nan 8.250 nan 0.000 0.437 53 A N 3.300 125.928 122.820 -0.320 0.000 2.304 53 A HA 0.696 5.014 4.320 -0.002 0.000 0.323 53 A C -1.292 176.022 177.584 -0.449 0.000 1.195 53 A CA -0.552 51.325 52.037 -0.267 0.000 0.826 53 A CB 0.125 19.057 19.000 -0.113 0.000 1.184 53 A HN 0.538 nan 8.150 nan 0.000 0.496 54 F N 0.622 120.587 119.950 0.025 0.000 2.541 54 F HA 0.477 5.003 4.527 -0.002 0.000 0.331 54 F C 0.550 176.367 175.800 0.028 0.000 1.057 54 F CA -0.618 57.400 58.000 0.029 0.000 0.975 54 F CB 1.956 40.971 39.000 0.025 0.000 1.246 54 F HN 0.665 nan 8.300 nan 0.000 0.484 55 N N -0.225 118.616 118.700 0.236 0.000 2.408 55 N HA 0.358 5.097 4.740 -0.002 0.000 0.280 55 N C 0.605 176.196 175.510 0.135 0.000 1.002 55 N CA -0.597 52.539 53.050 0.142 0.000 0.907 55 N CB 1.674 40.226 38.487 0.109 0.000 1.161 55 N HN 0.512 nan 8.380 nan 0.000 0.488 56 V N 2.137 122.115 119.914 0.106 0.000 2.515 56 V HA -0.100 4.019 4.120 -0.002 0.000 0.250 56 V C 1.884 178.045 176.094 0.113 0.000 1.058 56 V CA 1.219 63.579 62.300 0.099 0.000 1.064 56 V CB -0.545 31.325 31.823 0.078 0.000 0.675 56 V HN 0.657 nan 8.190 nan 0.000 0.461 57 R N 0.333 120.892 120.500 0.098 0.000 2.148 57 R HA -0.067 4.271 4.340 -0.002 0.000 0.223 57 R C 1.996 178.384 176.300 0.146 0.000 1.088 57 R CA 1.425 57.588 56.100 0.105 0.000 0.985 57 R CB -0.454 29.882 30.300 0.060 0.000 0.880 57 R HN 0.551 nan 8.270 nan 0.000 0.451 58 D N 0.076 120.551 120.400 0.126 0.000 2.144 58 D HA -0.087 4.552 4.640 -0.002 0.000 0.200 58 D C 1.899 178.267 176.300 0.113 0.000 0.978 58 D CA 1.382 55.454 54.000 0.120 0.000 0.833 58 D CB -0.436 40.433 40.800 0.115 0.000 0.961 58 D HN 0.322 nan 8.370 nan 0.000 0.470 59 G N -0.111 108.754 108.800 0.108 0.000 2.440 59 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.218 59 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.218 59 G C 1.619 176.576 174.900 0.095 0.000 1.154 59 G CA 0.748 45.891 45.100 0.072 0.000 0.767 59 G HN 0.298 nan 8.290 nan 0.000 0.552 60 Y N 1.919 122.234 120.300 0.025 0.000 2.181 60 Y HA -0.048 4.501 4.550 -0.001 0.000 0.288 60 Y C 2.787 178.703 175.900 0.027 0.000 1.146 60 Y CA 1.691 59.806 58.100 0.024 0.000 1.164 60 Y CB -0.480 37.999 38.460 0.031 0.000 0.982 60 Y HN 0.132 nan 8.280 nan 0.000 0.515 61 G N 0.200 109.145 108.800 0.241 0.000 2.418 61 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 61 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 61 G C 1.725 176.652 174.900 0.046 0.000 1.158 61 G CA 1.267 46.460 45.100 0.155 0.000 0.771 61 G HN 0.487 nan 8.290 nan 0.000 0.545 62 I N 0.170 120.759 120.570 0.032 0.000 2.226 62 I HA -0.148 4.021 4.170 -0.002 0.000 0.245 62 I C 2.977 179.073 176.117 -0.036 0.000 1.100 62 I CA 0.768 62.069 61.300 0.001 0.000 1.374 62 I CB -0.099 37.901 38.000 0.000 0.000 1.057 62 I HN 0.003 nan 8.210 nan 0.000 0.413 63 R N 0.129 120.584 120.500 -0.075 0.000 2.081 63 R HA -0.120 4.219 4.340 -0.002 0.000 0.235 63 R C 2.364 178.579 176.300 -0.142 0.000 1.131 63 R CA 1.350 57.378 56.100 -0.120 0.000 0.960 63 R CB -1.381 28.815 30.300 -0.173 0.000 0.856 63 R HN 0.408 nan 8.270 nan 0.000 0.436 64 C N 0.330 119.520 119.300 -0.184 0.000 2.429 64 C HA -0.058 4.401 4.460 -0.002 0.000 0.277 64 C C 2.900 177.856 174.990 -0.058 0.000 1.262 64 C CA 0.783 59.717 59.018 -0.141 0.000 1.733 64 C CB -1.080 26.599 27.740 -0.102 0.000 2.010 64 C HN 0.558 nan 8.230 nan 0.000 0.483 65 A N 0.207 123.008 122.820 -0.031 0.000 1.855 65 A HA -0.095 4.224 4.320 -0.002 0.000 0.215 65 A C 2.081 179.657 177.584 -0.013 0.000 1.191 65 A CA 1.413 53.444 52.037 -0.010 0.000 0.613 65 A CB -0.689 18.313 19.000 0.004 0.000 0.829 65 A HN 0.592 nan 8.150 nan 0.000 0.442 66 L N 0.086 121.297 121.223 -0.019 0.000 2.191 66 L HA -0.133 4.206 4.340 -0.002 0.000 0.212 66 L C 2.425 179.284 176.870 -0.019 0.000 1.103 66 L CA 1.649 56.481 54.840 -0.013 0.000 0.769 66 L CB -0.475 41.574 42.059 -0.017 0.000 0.908 66 L HN 0.665 nan 8.230 nan 0.000 0.438 67 T N -6.377 108.156 114.554 -0.034 0.000 3.122 67 T HA 0.117 4.466 4.350 -0.002 0.000 0.250 67 T C 1.023 175.708 174.700 -0.025 0.000 1.067 67 T CA 0.011 62.090 62.100 -0.034 0.000 0.966 67 T CB 0.306 69.143 68.868 -0.052 0.000 1.002 67 T HN 0.045 nan 8.240 nan 0.000 0.542 68 S N 1.716 117.405 115.700 -0.018 0.000 2.741 68 S HA 0.300 4.769 4.470 -0.002 0.000 0.247 68 S C -0.053 174.545 174.600 -0.003 0.000 1.050 68 S CA -0.377 57.817 58.200 -0.010 0.000 1.025 68 S CB -0.118 63.077 63.200 -0.008 0.000 0.897 68 S HN 0.531 nan 8.310 nan 0.000 0.508 69 D N 1.341 121.740 120.400 -0.002 0.000 2.870 69 D HA -0.171 4.468 4.640 -0.002 0.000 0.228 69 D C -0.671 175.632 176.300 0.004 0.000 1.147 69 D CA 0.663 54.664 54.000 0.002 0.000 0.757 69 D CB -1.448 39.352 40.800 0.001 0.000 1.091 69 D HN 0.527 nan 8.370 nan 0.000 0.429 70 I N 0.671 121.244 120.570 0.006 0.000 2.411 70 I HA 0.263 4.432 4.170 -0.002 0.000 0.284 70 I C 0.585 176.711 176.117 0.015 0.000 1.012 70 I CA -1.037 60.268 61.300 0.009 0.000 1.119 70 I CB 1.614 39.619 38.000 0.009 0.000 1.261 70 I HN -0.099 nan 8.210 nan 0.000 0.448 71 E N 5.127 125.337 120.200 0.017 0.000 2.392 71 E HA 0.397 4.746 4.350 -0.002 0.000 0.259 71 E C -1.168 175.454 176.600 0.037 0.000 1.108 71 E CA -0.069 56.351 56.400 0.034 0.000 0.916 71 E CB 1.207 30.911 29.700 0.007 0.000 0.989 71 E HN 0.292 nan 8.360 nan 0.000 0.432 72 V N 2.173 122.130 119.914 0.072 0.000 2.638 72 V HA 0.815 4.934 4.120 -0.002 0.000 0.306 72 V C -0.428 175.734 176.094 0.115 0.000 1.052 72 V CA -0.466 61.871 62.300 0.063 0.000 0.885 72 V CB 1.392 33.240 31.823 0.041 0.000 0.999 72 V HN 0.796 nan 8.190 nan 0.000 0.424 73 A N 5.086 127.960 122.820 0.090 0.000 2.469 73 A HA 0.973 5.292 4.320 -0.002 0.000 0.299 73 A C -1.219 176.428 177.584 0.104 0.000 1.098 73 A CA -0.628 51.502 52.037 0.155 0.000 0.737 73 A CB 1.608 20.714 19.000 0.177 0.000 1.312 73 A HN 0.724 nan 8.150 nan 0.000 0.414 74 I N 1.033 121.699 120.570 0.159 0.000 2.545 74 I HA 0.454 4.623 4.170 -0.002 0.000 0.292 74 I C -1.156 175.082 176.117 0.201 0.000 1.040 74 I CA -0.370 60.999 61.300 0.115 0.000 1.068 74 I CB 1.952 40.008 38.000 0.093 0.000 1.251 74 I HN 0.481 nan 8.210 nan 0.000 0.424 75 I N 5.315 125.967 120.570 0.136 0.000 2.439 75 I HA 0.382 4.551 4.170 -0.002 0.000 0.285 75 I C -0.693 175.513 176.117 0.148 0.000 1.021 75 I CA -0.288 61.119 61.300 0.178 0.000 1.091 75 I CB 2.003 40.097 38.000 0.156 0.000 1.242 75 I HN 0.497 nan 8.210 nan 0.000 0.439 76 T N 1.868 116.511 114.554 0.148 0.000 2.893 76 T HA 0.362 4.711 4.350 -0.002 0.000 0.291 76 T C 0.997 175.761 174.700 0.107 0.000 1.028 76 T CA -0.664 61.508 62.100 0.120 0.000 0.995 76 T CB 2.059 70.994 68.868 0.111 0.000 1.051 76 T HN 0.683 nan 8.240 nan 0.000 0.470 77 G N 0.758 109.611 108.800 0.087 0.000 2.464 77 G HA2 0.014 3.973 3.960 -0.002 0.000 0.217 77 G HA3 0.014 3.973 3.960 -0.002 0.000 0.217 77 G C 0.687 175.625 174.900 0.063 0.000 1.138 77 G CA 0.134 45.276 45.100 0.070 0.000 0.793 77 G HN 0.536 nan 8.290 nan 0.000 0.539 78 R N -0.563 119.976 120.500 0.064 0.000 2.549 78 R HA 0.615 4.954 4.340 -0.002 0.000 0.259 78 R C -0.504 175.836 176.300 0.066 0.000 1.095 78 R CA -0.511 55.623 56.100 0.058 0.000 1.148 78 R CB 0.828 31.159 30.300 0.053 0.000 1.181 78 R HN 0.011 nan 8.270 nan 0.000 0.571 79 K N 0.250 120.685 120.400 0.058 0.000 2.541 79 K HA 0.570 4.889 4.320 -0.002 0.000 0.250 79 K C -2.076 174.556 176.600 0.054 0.000 0.950 79 K CA -0.423 55.898 56.287 0.057 0.000 0.805 79 K CB 1.945 34.474 32.500 0.048 0.000 1.166 79 K HN 0.710 nan 8.250 nan 0.000 0.430 80 A N 3.442 126.298 122.820 0.060 0.000 2.540 80 A HA 0.267 4.586 4.320 -0.002 0.000 0.297 80 A C -0.033 177.586 177.584 0.059 0.000 1.056 80 A CA -0.704 51.370 52.037 0.061 0.000 0.700 80 A CB 1.687 20.732 19.000 0.076 0.000 1.280 80 A HN 0.812 nan 8.150 nan 0.000 0.398 81 K N 1.812 122.239 120.400 0.045 0.000 2.152 81 K HA -0.185 4.134 4.320 -0.002 0.000 0.206 81 K C 1.607 178.234 176.600 0.046 0.000 1.048 81 K CA 2.677 58.985 56.287 0.035 0.000 0.933 81 K CB -0.718 31.798 32.500 0.025 0.000 0.721 81 K HN 1.025 nan 8.250 nan 0.000 0.447 82 L N -1.672 119.594 121.223 0.072 0.000 2.127 82 L HA -0.065 4.274 4.340 -0.002 0.000 0.211 82 L C 1.800 178.744 176.870 0.123 0.000 1.089 82 L CA 1.436 56.337 54.840 0.103 0.000 0.757 82 L CB -0.881 41.262 42.059 0.140 0.000 0.899 82 L HN -0.062 nan 8.230 nan 0.000 0.434 83 V N 0.311 120.303 119.914 0.131 0.000 2.453 83 V HA -0.171 3.948 4.120 -0.002 0.000 0.247 83 V C 2.640 178.736 176.094 0.003 0.000 1.048 83 V CA 1.856 64.225 62.300 0.114 0.000 1.049 83 V CB -0.693 31.223 31.823 0.155 0.000 0.672 83 V HN 0.533 nan 8.190 nan 0.000 0.457 84 E N 0.190 120.394 120.200 0.006 0.000 2.085 84 E HA -0.257 4.092 4.350 -0.002 0.000 0.194 84 E C 1.928 178.499 176.600 -0.049 0.000 0.994 84 E CA 1.604 57.987 56.400 -0.027 0.000 0.801 84 E CB -0.236 29.453 29.700 -0.019 0.000 0.743 84 E HN 0.592 nan 8.360 nan 0.000 0.453 85 D N 0.279 120.658 120.400 -0.035 0.000 2.117 85 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 85 D C 1.969 178.208 176.300 -0.101 0.000 0.987 85 D CA 0.911 54.882 54.000 -0.047 0.000 0.829 85 D CB -0.192 40.598 40.800 -0.016 0.000 0.961 85 D HN -0.047 nan 8.370 nan 0.000 0.460 86 R N 0.657 121.055 120.500 -0.170 0.000 2.081 86 R HA -0.066 4.273 4.340 -0.002 0.000 0.235 86 R C 2.151 178.288 176.300 -0.271 0.000 1.131 86 R CA 1.230 57.118 56.100 -0.354 0.000 0.960 86 R CB -1.015 28.747 30.300 -0.896 0.000 0.856 86 R HN 0.175 nan 8.270 nan 0.000 0.436 87 C N -0.244 118.939 119.300 -0.195 0.000 2.429 87 C HA 0.022 4.481 4.460 -0.002 0.000 0.277 87 C C 2.764 177.689 174.990 -0.109 0.000 1.262 87 C CA 0.786 59.723 59.018 -0.134 0.000 1.733 87 C CB -1.266 26.417 27.740 -0.095 0.000 2.010 87 C HN 0.676 nan 8.230 nan 0.000 0.483 88 A N 0.180 122.942 122.820 -0.097 0.000 1.902 88 A HA -0.192 4.127 4.320 -0.002 0.000 0.217 88 A C 2.183 179.722 177.584 -0.075 0.000 1.181 88 A CA 2.530 54.520 52.037 -0.078 0.000 0.623 88 A CB -1.198 17.764 19.000 -0.063 0.000 0.818 88 A HN 0.556 nan 8.150 nan 0.000 0.443 89 T N 0.346 114.849 114.554 -0.086 0.000 2.699 89 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 89 T C 1.539 176.196 174.700 -0.072 0.000 1.036 89 T CA 1.632 63.687 62.100 -0.075 0.000 1.147 89 T CB -0.310 68.507 68.868 -0.087 0.000 0.862 89 T HN 0.380 nan 8.240 nan 0.000 0.446 90 L N -0.191 120.978 121.223 -0.089 0.000 2.585 90 L HA 0.304 4.643 4.340 -0.002 0.000 0.226 90 L C 1.813 178.645 176.870 -0.063 0.000 1.113 90 L CA 0.284 55.078 54.840 -0.076 0.000 0.876 90 L CB -0.179 41.827 42.059 -0.088 0.000 1.072 90 L HN 0.481 nan 8.230 nan 0.000 0.468 91 G N 1.318 110.079 108.800 -0.065 0.000 2.147 91 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.244 91 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.244 91 G C 0.156 175.022 174.900 -0.056 0.000 1.005 91 G CA -0.207 44.858 45.100 -0.058 0.000 0.713 91 G HN 0.287 nan 8.290 nan 0.000 0.515 92 I N 0.498 121.032 120.570 -0.061 0.000 2.416 92 I HA 0.357 4.526 4.170 -0.002 0.000 0.288 92 I C 1.321 177.384 176.117 -0.090 0.000 1.051 92 I CA 0.388 61.660 61.300 -0.046 0.000 1.375 92 I CB 1.525 39.505 38.000 -0.034 0.000 1.407 92 I HN 0.067 nan 8.210 nan 0.000 0.516 93 T N 3.687 118.155 114.554 -0.143 0.000 3.091 93 T HA 0.219 4.568 4.350 -0.002 0.000 0.277 93 T C -0.301 174.069 174.700 -0.549 0.000 0.996 93 T CA -0.070 61.840 62.100 -0.317 0.000 0.897 93 T CB -0.311 68.362 68.868 -0.324 0.000 1.109 93 T HN 0.492 nan 8.240 nan 0.000 0.534 94 H N 0.792 119.844 119.070 -0.031 0.000 2.854 94 H HA 0.562 5.117 4.556 -0.002 0.000 0.275 94 H C -1.146 174.176 175.328 -0.010 0.000 1.198 94 H CA -0.647 55.389 56.048 -0.021 0.000 1.489 94 H CB 1.012 30.825 29.762 0.086 0.000 1.519 94 H HN 0.071 nan 8.280 nan 0.000 0.503 95 L N 3.288 124.453 121.223 -0.096 0.000 2.381 95 L HA 0.473 4.812 4.340 -0.002 0.000 0.274 95 L C -1.843 174.895 176.870 -0.220 0.000 0.988 95 L CA -0.753 54.058 54.840 -0.048 0.000 0.824 95 L CB 0.660 42.687 42.059 -0.054 0.000 1.263 95 L HN 0.401 nan 8.230 nan 0.000 0.410 96 Y N 3.711 124.050 120.300 0.066 0.000 2.332 96 Y HA 0.598 5.147 4.550 -0.002 0.000 0.326 96 Y C -0.041 175.896 175.900 0.061 0.000 0.978 96 Y CA -0.536 57.602 58.100 0.064 0.000 1.205 96 Y CB 1.637 40.144 38.460 0.078 0.000 1.131 96 Y HN 0.540 nan 8.280 nan 0.000 0.462 97 Q N 0.599 120.495 119.800 0.160 0.000 2.306 97 Q HA 0.557 4.896 4.340 -0.002 0.000 0.269 97 Q C 0.587 176.653 176.000 0.109 0.000 1.053 97 Q CA -0.554 55.321 55.803 0.120 0.000 0.879 97 Q CB 2.153 30.939 28.738 0.079 0.000 1.344 97 Q HN 0.969 nan 8.270 nan 0.000 0.464 98 G N 1.141 109.994 108.800 0.088 0.000 2.179 98 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.257 98 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.257 98 G C -0.108 174.837 174.900 0.076 0.000 1.010 98 G CA 0.782 45.925 45.100 0.072 0.000 0.736 98 G HN 0.430 nan 8.290 nan 0.000 0.513 99 Q N -0.064 119.790 119.800 0.090 0.000 2.413 99 Q HA 0.702 5.041 4.340 -0.002 0.000 0.258 99 Q C 1.062 177.103 176.000 0.068 0.000 1.037 99 Q CA 0.015 55.869 55.803 0.085 0.000 0.764 99 Q CB 1.057 29.864 28.738 0.114 0.000 1.217 99 Q HN 0.092 nan 8.270 nan 0.000 0.490 100 S N 2.318 118.047 115.700 0.049 0.000 2.486 100 S HA 0.047 4.516 4.470 -0.002 0.000 0.220 100 S C 0.505 175.118 174.600 0.022 0.000 1.011 100 S CA -0.046 58.176 58.200 0.037 0.000 0.921 100 S CB 0.024 63.242 63.200 0.029 0.000 0.785 100 S HN 0.717 nan 8.310 nan 0.000 0.517 101 N N 1.844 120.555 118.700 0.020 0.000 2.663 101 N HA 0.103 4.841 4.740 -0.002 0.000 0.250 101 N C 0.630 176.141 175.510 0.002 0.000 1.129 101 N CA -0.125 52.927 53.050 0.005 0.000 0.995 101 N CB 0.130 38.620 38.487 0.006 0.000 1.324 101 N HN 0.176 nan 8.380 nan 0.000 0.512 102 K N 2.103 122.496 120.400 -0.012 0.000 2.439 102 K HA -0.018 4.301 4.320 -0.002 0.000 0.197 102 K C 1.498 178.088 176.600 -0.016 0.000 1.041 102 K CA 0.459 56.741 56.287 -0.009 0.000 0.970 102 K CB 0.242 32.739 32.500 -0.005 0.000 0.773 102 K HN 0.584 nan 8.250 nan 0.000 0.479 103 L N 0.808 122.016 121.223 -0.026 0.000 2.191 103 L HA -0.176 4.162 4.340 -0.002 0.000 0.212 103 L C 2.148 179.050 176.870 0.054 0.000 1.103 103 L CA 1.015 55.873 54.840 0.030 0.000 0.769 103 L CB -0.433 41.626 42.059 -0.001 0.000 0.908 103 L HN 0.172 nan 8.230 nan 0.000 0.438 104 I N -0.136 120.440 120.570 0.010 0.000 2.142 104 I HA -0.277 3.892 4.170 -0.002 0.000 0.240 104 I C 2.821 178.904 176.117 -0.056 0.000 1.078 104 I CA 1.296 62.593 61.300 -0.005 0.000 1.343 104 I CB -0.511 37.496 38.000 0.011 0.000 1.046 104 I HN 0.182 nan 8.210 nan 0.000 0.405 105 A N 0.512 123.255 122.820 -0.128 0.000 1.933 105 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 105 A C 2.307 179.662 177.584 -0.381 0.000 1.175 105 A CA 1.414 53.175 52.037 -0.460 0.000 0.628 105 A CB -1.069 17.546 19.000 -0.642 0.000 0.814 105 A HN 0.484 nan 8.150 nan 0.000 0.444 106 F N 1.106 120.890 119.950 -0.277 0.000 2.095 106 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 106 F C 2.606 178.320 175.800 -0.143 0.000 1.104 106 F CA 1.934 59.824 58.000 -0.183 0.000 1.232 106 F CB -0.122 38.801 39.000 -0.128 0.000 0.987 106 F HN 0.221 nan 8.300 nan 0.000 0.475 107 S N -0.130 115.459 115.700 -0.184 0.000 2.370 107 S HA -0.287 4.182 4.470 -0.002 0.000 0.226 107 S C 1.555 176.031 174.600 -0.207 0.000 1.033 107 S CA 1.709 59.764 58.200 -0.242 0.000 1.011 107 S CB -0.615 62.526 63.200 -0.097 0.000 0.852 107 S HN 0.563 nan 8.310 nan 0.000 0.457 108 D N 1.041 121.357 120.400 -0.140 0.000 2.123 108 D HA -0.068 4.571 4.640 -0.002 0.000 0.196 108 D C 1.834 178.101 176.300 -0.054 0.000 0.992 108 D CA 0.941 54.910 54.000 -0.052 0.000 0.833 108 D CB -0.201 40.632 40.800 0.053 0.000 0.954 108 D HN 0.281 nan 8.370 nan 0.000 0.455 109 L N -0.160 120.981 121.223 -0.137 0.000 2.056 109 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 109 L C 2.513 179.270 176.870 -0.189 0.000 1.078 109 L CA 0.572 55.343 54.840 -0.115 0.000 0.749 109 L CB -0.294 41.689 42.059 -0.127 0.000 0.901 109 L HN 0.198 nan 8.230 nan 0.000 0.433 110 L N -0.482 120.546 121.223 -0.325 0.000 2.042 110 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 110 L C 2.566 179.331 176.870 -0.176 0.000 1.076 110 L CA 1.408 56.063 54.840 -0.309 0.000 0.749 110 L CB -0.465 41.325 42.059 -0.448 0.000 0.893 110 L HN 0.306 nan 8.230 nan 0.000 0.432 111 E N 0.720 120.835 120.200 -0.141 0.000 2.028 111 E HA -0.190 4.159 4.350 -0.002 0.000 0.190 111 E C 2.145 178.715 176.600 -0.049 0.000 0.984 111 E CA 1.334 57.686 56.400 -0.080 0.000 0.800 111 E CB 0.053 29.718 29.700 -0.059 0.000 0.758 111 E HN 0.204 nan 8.360 nan 0.000 0.448 112 K N -0.334 120.048 120.400 -0.031 0.000 2.097 112 K HA -0.054 4.265 4.320 -0.002 0.000 0.206 112 K C 1.627 178.217 176.600 -0.017 0.000 1.049 112 K CA 1.220 57.509 56.287 0.004 0.000 0.933 112 K CB -0.026 32.509 32.500 0.059 0.000 0.717 112 K HN 0.234 nan 8.250 nan 0.000 0.442 113 L N -0.154 121.031 121.223 -0.063 0.000 2.667 113 L HA 0.245 4.584 4.340 -0.002 0.000 0.232 113 L C 0.207 177.042 176.870 -0.059 0.000 1.138 113 L CA -0.288 54.508 54.840 -0.072 0.000 0.921 113 L CB 0.310 42.289 42.059 -0.134 0.000 1.180 113 L HN 0.085 nan 8.230 nan 0.000 0.487 114 A N 1.332 124.117 122.820 -0.058 0.000 2.560 114 A HA -0.247 4.072 4.320 -0.002 0.000 0.299 114 A C -0.078 177.473 177.584 -0.055 0.000 1.484 114 A CA 0.870 52.876 52.037 -0.052 0.000 0.749 114 A CB -2.015 16.966 19.000 -0.032 0.000 1.072 114 A HN 0.467 nan 8.150 nan 0.000 0.426 115 I N -0.630 119.894 120.570 -0.077 0.000 2.608 115 I HA 0.710 4.879 4.170 -0.002 0.000 0.295 115 I C 0.420 176.490 176.117 -0.078 0.000 1.049 115 I CA -0.382 60.877 61.300 -0.067 0.000 1.063 115 I CB 1.831 39.791 38.000 -0.066 0.000 1.248 115 I HN 0.738 nan 8.210 nan 0.000 0.424 116 A N 8.443 131.235 122.820 -0.046 0.000 2.354 116 A HA 0.508 4.827 4.320 -0.002 0.000 0.269 116 A C -1.857 175.721 177.584 -0.009 0.000 1.109 116 A CA -1.324 50.692 52.037 -0.035 0.000 0.800 116 A CB -0.049 18.942 19.000 -0.016 0.000 1.045 116 A HN 0.652 nan 8.150 nan 0.000 0.489 117 P HA -0.228 nan 4.420 nan 0.000 0.217 117 P C 1.005 178.364 177.300 0.098 0.000 1.148 117 P CA 1.582 64.754 63.100 0.121 0.000 0.828 117 P CB 0.068 31.875 31.700 0.179 0.000 0.783 118 E N -0.160 120.071 120.200 0.051 0.000 2.338 118 E HA -0.141 4.208 4.350 -0.002 0.000 0.197 118 E C 0.908 177.531 176.600 0.037 0.000 1.007 118 E CA 0.817 57.241 56.400 0.039 0.000 0.849 118 E CB -1.022 28.692 29.700 0.024 0.000 0.774 118 E HN 0.311 nan 8.360 nan 0.000 0.506 119 N N 1.079 119.800 118.700 0.035 0.000 2.314 119 N HA 0.095 4.834 4.740 -0.002 0.000 0.200 119 N C -0.434 175.102 175.510 0.043 0.000 1.135 119 N CA 0.103 53.170 53.050 0.028 0.000 0.835 119 N CB 1.196 39.690 38.487 0.012 0.000 0.989 119 N HN -0.005 nan 8.380 nan 0.000 0.478 120 V N 0.611 120.570 119.914 0.074 0.000 2.628 120 V HA 0.708 4.827 4.120 -0.002 0.000 0.306 120 V C -0.031 176.123 176.094 0.099 0.000 1.045 120 V CA -1.091 61.273 62.300 0.107 0.000 0.905 120 V CB 1.780 33.730 31.823 0.210 0.000 0.997 120 V HN 0.087 nan 8.190 nan 0.000 0.436 121 A N 3.603 126.479 122.820 0.093 0.000 2.356 121 A HA 0.869 5.188 4.320 -0.002 0.000 0.323 121 A C -1.565 176.099 177.584 0.134 0.000 1.119 121 A CA -0.583 51.511 52.037 0.094 0.000 0.790 121 A CB 1.305 20.342 19.000 0.062 0.000 1.273 121 A HN 0.927 nan 8.150 nan 0.000 0.452 122 Y N 1.166 121.465 120.300 -0.001 0.000 2.421 122 Y HA 0.534 5.082 4.550 -0.002 0.000 0.339 122 Y C -1.242 174.669 175.900 0.018 0.000 0.996 122 Y CA -0.710 57.381 58.100 -0.015 0.000 1.046 122 Y CB 2.046 40.447 38.460 -0.099 0.000 1.226 122 Y HN 0.497 nan 8.280 nan 0.000 0.445 123 V N 5.959 125.830 119.914 -0.072 0.000 2.357 123 V HA 0.789 4.908 4.120 -0.002 0.000 0.284 123 V C 0.196 176.348 176.094 0.097 0.000 1.018 123 V CA -0.128 62.209 62.300 0.062 0.000 0.841 123 V CB 0.889 32.709 31.823 -0.005 0.000 0.991 123 V HN 0.934 nan 8.190 nan 0.000 0.437 124 G N 2.451 111.422 108.800 0.286 0.000 2.714 124 G HA2 0.649 4.608 3.960 -0.002 0.000 0.292 124 G HA3 0.649 4.608 3.960 -0.002 0.000 0.292 124 G C -0.204 174.802 174.900 0.176 0.000 1.308 124 G CA 0.005 45.291 45.100 0.310 0.000 0.964 124 G HN 0.630 nan 8.290 nan 0.000 0.484 125 D N -1.598 118.892 120.400 0.150 0.000 2.486 125 D HA 0.118 4.757 4.640 -0.002 0.000 0.243 125 D C -0.636 175.732 176.300 0.114 0.000 1.146 125 D CA 0.090 54.155 54.000 0.109 0.000 0.821 125 D CB 1.126 41.974 40.800 0.080 0.000 1.201 125 D HN 0.243 nan 8.370 nan 0.000 0.525 126 D N -0.132 120.334 120.400 0.110 0.000 2.592 126 D HA 0.332 4.971 4.640 -0.002 0.000 0.263 126 D C 1.429 177.759 176.300 0.049 0.000 1.132 126 D CA -0.684 53.358 54.000 0.070 0.000 0.996 126 D CB 2.056 42.882 40.800 0.043 0.000 1.442 126 D HN -0.172 nan 8.370 nan 0.000 0.486 127 L N 0.962 122.166 121.223 -0.032 0.000 2.191 127 L HA -0.075 4.264 4.340 -0.002 0.000 0.212 127 L C 2.273 179.169 176.870 0.043 0.000 1.103 127 L CA 0.533 55.366 54.840 -0.012 0.000 0.769 127 L CB -0.295 41.699 42.059 -0.109 0.000 0.908 127 L HN 0.449 nan 8.230 nan 0.000 0.438 128 I N 0.322 120.903 120.570 0.018 0.000 2.530 128 I HA -0.293 3.876 4.170 -0.002 0.000 0.257 128 I C 1.808 177.927 176.117 0.003 0.000 1.179 128 I CA 1.593 62.903 61.300 0.016 0.000 1.440 128 I CB -0.325 37.687 38.000 0.020 0.000 1.087 128 I HN 0.228 nan 8.210 nan 0.000 0.440 129 D N -0.942 119.475 120.400 0.028 0.000 2.323 129 D HA -0.170 4.469 4.640 -0.002 0.000 0.209 129 D C 1.758 177.931 176.300 -0.212 0.000 0.973 129 D CA 0.393 54.348 54.000 -0.075 0.000 0.874 129 D CB -0.314 40.552 40.800 0.109 0.000 0.930 129 D HN 0.587 nan 8.370 nan 0.000 0.521 130 W N 2.130 123.308 121.300 -0.203 0.000 2.381 130 W HA -0.085 4.575 4.660 -0.001 0.000 0.301 130 W C -1.294 175.079 176.519 -0.242 0.000 1.205 130 W CA 0.734 57.958 57.345 -0.201 0.000 1.285 130 W CB -0.838 28.549 29.460 -0.122 0.000 1.133 130 W HN 0.003 nan 8.180 nan 0.000 0.521 131 P HA -0.211 nan 4.420 nan 0.000 0.216 131 P C 1.783 178.689 177.300 -0.656 0.000 1.150 131 P CA 2.032 64.840 63.100 -0.488 0.000 0.843 131 P CB -0.215 31.341 31.700 -0.241 0.000 0.787 132 V N -1.425 118.050 119.914 -0.732 0.000 2.407 132 V HA -0.190 3.929 4.120 -0.002 0.000 0.245 132 V C 2.374 177.841 176.094 -1.045 0.000 1.041 132 V CA 1.630 63.338 62.300 -0.986 0.000 1.040 132 V CB -1.110 30.083 31.823 -1.051 0.000 0.671 132 V HN 0.072 nan 8.190 nan 0.000 0.455 133 M N -0.167 118.808 119.600 -1.042 0.000 2.144 133 M HA -0.265 4.214 4.480 -0.002 0.000 0.260 133 M C 2.219 177.946 176.300 -0.955 0.000 1.067 133 M CA 2.047 56.858 55.300 -0.816 0.000 1.095 133 M CB -0.506 31.810 32.600 -0.474 0.000 1.365 133 M HN 0.377 nan 8.290 nan 0.000 0.406 134 E N 0.572 119.877 120.200 -1.491 0.000 2.209 134 E HA -0.202 4.146 4.350 -0.002 0.000 0.196 134 E C 1.556 177.841 176.600 -0.524 0.000 0.993 134 E CA 1.150 56.851 56.400 -1.164 0.000 0.819 134 E CB 0.178 29.217 29.700 -1.102 0.000 0.745 134 E HN 0.469 nan 8.360 nan 0.000 0.477 135 K N 0.123 120.222 120.400 -0.501 0.000 2.356 135 K HA 0.054 4.373 4.320 -0.002 0.000 0.195 135 K C 0.743 177.264 176.600 -0.132 0.000 1.037 135 K CA 0.331 56.465 56.287 -0.256 0.000 1.014 135 K CB 0.911 33.283 32.500 -0.212 0.000 0.815 135 K HN 0.049 nan 8.250 nan 0.000 0.507 136 V N -2.336 117.459 119.914 -0.198 0.000 3.170 136 V HA 0.390 4.509 4.120 -0.002 0.000 0.309 136 V C 1.329 177.418 176.094 -0.008 0.000 1.071 136 V CA -0.292 61.980 62.300 -0.045 0.000 1.063 136 V CB 1.182 32.975 31.823 -0.050 0.000 1.123 136 V HN 0.148 nan 8.190 nan 0.000 0.464 137 G N 0.767 109.588 108.800 0.036 0.000 2.408 137 G HA2 0.023 3.982 3.960 -0.002 0.000 0.217 137 G HA3 0.023 3.982 3.960 -0.002 0.000 0.217 137 G C 0.323 175.246 174.900 0.039 0.000 1.150 137 G CA 1.046 46.167 45.100 0.034 0.000 0.776 137 G HN 0.768 nan 8.290 nan 0.000 0.542 138 L N 1.813 123.066 121.223 0.049 0.000 2.415 138 L HA 0.545 4.884 4.340 -0.002 0.000 0.268 138 L C -0.126 176.800 176.870 0.093 0.000 0.984 138 L CA -0.873 54.008 54.840 0.067 0.000 0.853 138 L CB 1.852 43.944 42.059 0.055 0.000 1.215 138 L HN 0.064 nan 8.230 nan 0.000 0.419 139 S N 3.791 119.557 115.700 0.110 0.000 2.508 139 S HA 0.868 5.337 4.470 -0.002 0.000 0.284 139 S C -0.448 174.271 174.600 0.198 0.000 1.192 139 S CA -0.678 57.610 58.200 0.147 0.000 1.070 139 S CB 1.702 64.993 63.200 0.152 0.000 1.004 139 S HN 0.387 nan 8.310 nan 0.000 0.493 140 V N 1.810 121.852 119.914 0.214 0.000 2.531 140 V HA 0.779 4.898 4.120 -0.002 0.000 0.301 140 V C 0.090 176.284 176.094 0.166 0.000 1.034 140 V CA -0.778 61.643 62.300 0.201 0.000 0.865 140 V CB 1.452 33.400 31.823 0.209 0.000 0.995 140 V HN 1.201 nan 8.190 nan 0.000 0.424 141 A N 4.071 126.949 122.820 0.096 0.000 2.317 141 A HA 0.842 5.160 4.320 -0.002 0.000 0.327 141 A C -0.042 177.542 177.584 0.000 0.000 1.178 141 A CA -0.543 51.533 52.037 0.064 0.000 0.817 141 A CB 1.418 20.440 19.000 0.037 0.000 1.189 141 A HN 1.416 nan 8.150 nan 0.000 0.489 142 V N 0.417 120.340 119.914 0.015 0.000 3.096 142 V HA 0.475 4.594 4.120 -0.002 0.000 0.306 142 V C 1.450 177.516 176.094 -0.047 0.000 1.088 142 V CA 0.329 62.618 62.300 -0.019 0.000 1.129 142 V CB 0.207 32.033 31.823 0.006 0.000 1.014 142 V HN 1.441 nan 8.190 nan 0.000 0.486 143 A N 2.059 124.839 122.820 -0.066 0.000 1.948 143 A HA -0.157 4.162 4.320 -0.002 0.000 0.220 143 A C 1.454 179.007 177.584 -0.052 0.000 1.177 143 A CA 1.893 53.886 52.037 -0.073 0.000 0.636 143 A CB -0.796 18.167 19.000 -0.063 0.000 0.815 143 A HN 1.202 nan 8.150 nan 0.000 0.449 144 D N -0.878 119.502 120.400 -0.033 0.000 2.643 144 D HA 0.498 5.137 4.640 -0.002 0.000 0.244 144 D C 0.358 176.649 176.300 -0.016 0.000 1.257 144 D CA 0.260 54.242 54.000 -0.029 0.000 0.831 144 D CB -0.652 40.135 40.800 -0.022 0.000 1.043 144 D HN 0.367 nan 8.370 nan 0.000 0.488 145 A N 0.524 123.339 122.820 -0.007 0.000 2.409 145 A HA 0.082 4.401 4.320 -0.002 0.000 0.246 145 A C 0.492 178.090 177.584 0.023 0.000 1.099 145 A CA -0.317 51.737 52.037 0.028 0.000 0.789 145 A CB -0.069 18.955 19.000 0.040 0.000 1.053 145 A HN 0.526 nan 8.150 nan 0.000 0.503 146 H N 0.928 119.991 119.070 -0.012 0.000 3.064 146 H HA 0.008 4.564 4.556 0.000 0.000 0.329 146 H C -1.638 173.667 175.328 -0.038 0.000 1.020 146 H CA -0.627 55.407 56.048 -0.022 0.000 1.402 146 H CB 0.743 30.495 29.762 -0.017 0.000 1.379 146 H HN 0.226 nan 8.280 nan 0.000 0.594 147 P HA -0.131 nan 4.420 nan 0.000 0.219 147 P C 1.606 178.884 177.300 -0.037 0.000 1.146 147 P CA 1.068 64.048 63.100 -0.199 0.000 0.808 147 P CB 0.176 31.715 31.700 -0.268 0.000 0.779 148 L N -2.140 119.193 121.223 0.183 0.000 2.395 148 L HA -0.048 4.291 4.340 -0.002 0.000 0.218 148 L C 2.121 178.977 176.870 -0.024 0.000 1.130 148 L CA 0.430 55.330 54.840 0.100 0.000 0.826 148 L CB -0.515 41.624 42.059 0.133 0.000 0.941 148 L HN 0.013 nan 8.230 nan 0.000 0.451 149 L N -0.158 121.083 121.223 0.030 0.000 2.162 149 L HA -0.035 4.304 4.340 -0.002 0.000 0.205 149 L C 2.234 179.047 176.870 -0.096 0.000 1.086 149 L CA 1.339 56.140 54.840 -0.065 0.000 0.778 149 L CB -0.117 41.966 42.059 0.041 0.000 0.928 149 L HN 0.047 nan 8.230 nan 0.000 0.446 150 I N 0.570 121.107 120.570 -0.056 0.000 2.113 150 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 150 I C -0.416 175.648 176.117 -0.088 0.000 1.064 150 I CA 1.571 62.833 61.300 -0.063 0.000 1.320 150 I CB -1.464 36.498 38.000 -0.063 0.000 1.028 150 I HN 0.290 nan 8.210 nan 0.000 0.406 151 P HA -0.064 nan 4.420 nan 0.000 0.233 151 P C 1.145 178.354 177.300 -0.151 0.000 1.167 151 P CA 1.082 64.115 63.100 -0.111 0.000 0.770 151 P CB -0.076 31.559 31.700 -0.108 0.000 0.837 152 R N -0.458 119.885 120.500 -0.262 0.000 2.200 152 R HA 0.234 4.573 4.340 -0.002 0.000 0.208 152 R C 1.051 177.279 176.300 -0.121 0.000 1.033 152 R CA 0.193 56.028 56.100 -0.442 0.000 1.000 152 R CB -0.290 29.288 30.300 -1.203 0.000 0.906 152 R HN 0.122 nan 8.270 nan 0.000 0.462 153 A N 1.285 124.109 122.820 0.006 0.000 2.322 153 A HA 0.093 4.412 4.320 -0.002 0.000 0.269 153 A C 0.224 177.889 177.584 0.136 0.000 1.094 153 A CA -0.559 51.575 52.037 0.162 0.000 0.807 153 A CB 0.508 19.587 19.000 0.132 0.000 1.047 153 A HN 0.017 nan 8.150 nan 0.000 0.487 154 D N -0.794 119.712 120.400 0.176 0.000 2.117 154 D HA -0.061 4.578 4.640 -0.002 0.000 0.197 154 D C -0.246 176.177 176.300 0.205 0.000 0.987 154 D CA 2.081 56.178 54.000 0.161 0.000 0.829 154 D CB -0.010 40.880 40.800 0.151 0.000 0.961 154 D HN 0.527 nan 8.370 nan 0.000 0.460 155 Y N 0.116 120.448 120.300 0.054 0.000 2.457 155 Y HA 0.390 4.939 4.550 -0.001 0.000 0.343 155 Y C -1.294 174.625 175.900 0.031 0.000 0.994 155 Y CA -1.062 57.059 58.100 0.035 0.000 1.031 155 Y CB 1.614 40.092 38.460 0.029 0.000 1.246 155 Y HN -0.395 nan 8.280 nan 0.000 0.449 156 V N 5.555 125.128 119.914 -0.568 0.000 2.370 156 V HA 0.335 4.454 4.120 -0.002 0.000 0.283 156 V C 0.111 175.682 176.094 -0.872 0.000 1.023 156 V CA -0.584 61.414 62.300 -0.503 0.000 0.857 156 V CB 1.425 33.086 31.823 -0.270 0.000 0.985 156 V HN 0.906 nan 8.190 nan 0.000 0.443 157 T N 2.661 116.886 114.554 -0.548 0.000 2.856 157 T HA 0.211 4.560 4.350 -0.002 0.000 0.306 157 T C 1.027 175.564 174.700 -0.271 0.000 1.062 157 T CA -0.223 61.625 62.100 -0.420 0.000 1.083 157 T CB 0.976 69.752 68.868 -0.154 0.000 0.984 157 T HN 0.503 nan 8.240 nan 0.000 0.542 158 R N 0.438 120.836 120.500 -0.171 0.000 2.119 158 R HA 0.280 4.619 4.340 -0.002 0.000 0.222 158 R C 0.543 176.821 176.300 -0.036 0.000 1.088 158 R CA 0.603 56.667 56.100 -0.061 0.000 0.984 158 R CB -0.206 30.127 30.300 0.055 0.000 0.884 158 R HN 0.599 nan 8.270 nan 0.000 0.447 159 I N 0.769 121.302 120.570 -0.061 0.000 2.440 159 I HA 0.302 4.471 4.170 -0.002 0.000 0.294 159 I C 0.563 176.665 176.117 -0.026 0.000 0.995 159 I CA -1.471 59.818 61.300 -0.018 0.000 1.306 159 I CB 0.893 38.888 38.000 -0.007 0.000 1.407 159 I HN 0.055 nan 8.210 nan 0.000 0.501 160 A N 4.362 127.179 122.820 -0.005 0.000 2.346 160 A HA 0.543 4.862 4.320 -0.002 0.000 0.252 160 A C 0.805 178.391 177.584 0.004 0.000 1.089 160 A CA -0.051 51.983 52.037 -0.005 0.000 0.797 160 A CB -0.125 18.876 19.000 0.000 0.000 1.047 160 A HN 0.903 nan 8.150 nan 0.000 0.494 161 G N -1.019 107.784 108.800 0.006 0.000 2.353 161 G HA2 0.489 4.448 3.960 -0.002 0.000 0.239 161 G HA3 0.489 4.448 3.960 -0.002 0.000 0.239 161 G C 1.243 176.155 174.900 0.020 0.000 1.295 161 G CA 0.485 45.595 45.100 0.017 0.000 0.884 161 G HN 2.321 nan 8.290 nan 0.000 0.537 162 G N 1.902 110.721 108.800 0.030 0.000 2.205 162 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.261 162 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.261 162 G C 1.267 176.191 174.900 0.041 0.000 0.980 162 G CA 0.609 45.728 45.100 0.032 0.000 0.632 162 G HN 0.726 nan 8.290 nan 0.000 0.533 163 R N -0.161 120.362 120.500 0.039 0.000 2.508 163 R HA 0.446 4.785 4.340 -0.002 0.000 0.300 163 R C 1.585 177.918 176.300 0.054 0.000 0.970 163 R CA 0.879 57.005 56.100 0.043 0.000 1.102 163 R CB 0.491 30.811 30.300 0.034 0.000 1.246 163 R HN 1.394 nan 8.270 nan 0.000 0.539 164 G N -0.011 108.822 108.800 0.056 0.000 2.173 164 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.142 164 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.142 164 G C 0.892 175.805 174.900 0.023 0.000 1.019 164 G CA 0.143 45.281 45.100 0.064 0.000 0.699 164 G HN 0.297 nan 8.290 nan 0.000 0.495 165 A N -0.102 122.722 122.820 0.006 0.000 1.902 165 A HA 0.239 4.558 4.320 -0.002 0.000 0.217 165 A C 2.541 180.119 177.584 -0.009 0.000 1.181 165 A CA 2.605 54.627 52.037 -0.026 0.000 0.623 165 A CB -0.412 18.582 19.000 -0.009 0.000 0.818 165 A HN 1.059 nan 8.150 nan 0.000 0.443 166 V N 0.073 120.003 119.914 0.026 0.000 2.358 166 V HA -0.230 3.889 4.120 -0.002 0.000 0.246 166 V C 2.667 178.788 176.094 0.045 0.000 1.047 166 V CA 2.308 64.630 62.300 0.037 0.000 1.035 166 V CB -0.808 31.046 31.823 0.052 0.000 0.658 166 V HN 0.660 nan 8.190 nan 0.000 0.452 167 R N 0.979 121.519 120.500 0.066 0.000 2.091 167 R HA -0.225 4.114 4.340 -0.002 0.000 0.238 167 R C 2.226 178.578 176.300 0.086 0.000 1.136 167 R CA 2.329 58.493 56.100 0.106 0.000 0.959 167 R CB -0.747 29.639 30.300 0.143 0.000 0.856 167 R HN 0.668 nan 8.270 nan 0.000 0.437 168 E N -0.620 119.554 120.200 -0.044 0.000 2.085 168 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 168 E C 1.704 178.242 176.600 -0.103 0.000 0.994 168 E CA 1.691 57.905 56.400 -0.310 0.000 0.801 168 E CB 0.045 29.311 29.700 -0.723 0.000 0.743 168 E HN 0.247 nan 8.360 nan 0.000 0.453 169 V N 0.531 120.430 119.914 -0.025 0.000 2.358 169 V HA -0.312 3.807 4.120 -0.002 0.000 0.246 169 V C 2.574 178.679 176.094 0.018 0.000 1.047 169 V CA 1.611 63.918 62.300 0.011 0.000 1.035 169 V CB -0.511 31.337 31.823 0.042 0.000 0.658 169 V HN 0.539 nan 8.190 nan 0.000 0.452 170 C N 0.222 119.547 119.300 0.042 0.000 2.413 170 C HA -0.169 4.290 4.460 -0.002 0.000 0.276 170 C C 2.541 177.574 174.990 0.072 0.000 1.248 170 C CA 0.953 60.004 59.018 0.055 0.000 1.742 170 C CB -1.083 26.701 27.740 0.073 0.000 2.017 170 C HN 0.594 nan 8.230 nan 0.000 0.481 171 D N 0.517 120.985 120.400 0.114 0.000 2.144 171 D HA -0.106 4.533 4.640 -0.002 0.000 0.199 171 D C 1.904 178.263 176.300 0.099 0.000 0.984 171 D CA 0.872 54.962 54.000 0.149 0.000 0.834 171 D CB -0.523 40.450 40.800 0.288 0.000 0.955 171 D HN 0.351 nan 8.370 nan 0.000 0.465 172 L N 0.677 121.932 121.223 0.052 0.000 2.027 172 L HA -0.099 4.239 4.340 -0.002 0.000 0.206 172 L C 2.196 179.051 176.870 -0.026 0.000 1.074 172 L CA 1.392 56.218 54.840 -0.024 0.000 0.745 172 L CB -0.622 41.345 42.059 -0.153 0.000 0.898 172 L HN -0.001 nan 8.230 nan 0.000 0.433 173 L N -1.238 119.976 121.223 -0.015 0.000 2.012 173 L HA -0.257 4.082 4.340 -0.002 0.000 0.210 173 L C 2.561 179.435 176.870 0.006 0.000 1.073 173 L CA 1.474 56.310 54.840 -0.007 0.000 0.748 173 L CB -0.745 41.316 42.059 0.003 0.000 0.891 173 L HN 0.308 nan 8.230 nan 0.000 0.431 174 L N -0.720 120.516 121.223 0.021 0.000 2.046 174 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 174 L C 2.588 179.472 176.870 0.023 0.000 1.077 174 L CA 0.747 55.603 54.840 0.026 0.000 0.747 174 L CB -0.504 41.580 42.059 0.042 0.000 0.896 174 L HN 0.229 nan 8.230 nan 0.000 0.432 175 L N 0.422 121.661 121.223 0.027 0.000 2.012 175 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 175 L C 2.641 179.517 176.870 0.009 0.000 1.073 175 L CA 2.114 56.967 54.840 0.021 0.000 0.748 175 L CB -0.768 41.307 42.059 0.027 0.000 0.891 175 L HN 0.158 nan 8.230 nan 0.000 0.431 176 A N -1.334 121.485 122.820 -0.001 0.000 1.978 176 A HA -0.238 4.081 4.320 -0.002 0.000 0.220 176 A C 2.097 179.681 177.584 -0.001 0.000 1.170 176 A CA 1.867 53.900 52.037 -0.007 0.000 0.636 176 A CB -0.524 18.465 19.000 -0.019 0.000 0.810 176 A HN 0.721 nan 8.150 nan 0.000 0.448 177 Q N -1.636 118.166 119.800 0.003 0.000 2.280 177 Q HA 0.301 4.640 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 56.023 55.803 0.004 0.000 0.947 177 Q CB 0.274 29.015 28.738 0.005 0.000 1.081 177 Q HN 0.824 nan 8.270 nan 0.000 0.502 178 G N 1.912 110.716 108.800 0.008 0.000 2.198 178 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.260 178 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.260 178 G C 0.487 175.394 174.900 0.011 0.000 1.025 178 G CA 0.705 45.810 45.100 0.009 0.000 0.769 178 G HN 0.343 nan 8.290 nan 0.000 0.507 179 K N -1.218 119.191 120.400 0.014 0.000 2.402 179 K HA 0.373 4.692 4.320 -0.002 0.000 0.204 179 K C 2.071 178.686 176.600 0.025 0.000 1.056 179 K CA -0.052 56.244 56.287 0.016 0.000 1.069 179 K CB 0.350 32.857 32.500 0.012 0.000 0.888 179 K HN 0.237 nan 8.250 nan 0.000 0.546 180 L N 1.859 123.101 121.223 0.031 0.000 2.027 180 L HA -0.115 4.224 4.340 -0.002 0.000 0.206 180 L C 1.123 178.022 176.870 0.048 0.000 1.074 180 L CA 2.089 56.957 54.840 0.046 0.000 0.745 180 L CB -0.165 41.922 42.059 0.047 0.000 0.898 180 L HN 0.062 nan 8.230 nan 0.000 0.433 181 D N -0.806 119.615 120.400 0.034 0.000 2.144 181 D HA -0.140 4.499 4.640 -0.002 0.000 0.199 181 D C 1.714 178.035 176.300 0.036 0.000 0.984 181 D CA 1.080 55.100 54.000 0.033 0.000 0.834 181 D CB 0.110 40.922 40.800 0.022 0.000 0.955 181 D HN 0.330 nan 8.370 nan 0.000 0.465 182 E N -0.066 120.151 120.200 0.029 0.000 2.474 182 E HA 0.225 4.574 4.350 -0.002 0.000 0.195 182 E C 0.150 176.764 176.600 0.022 0.000 1.039 182 E CA -0.089 56.326 56.400 0.024 0.000 0.881 182 E CB 0.320 30.029 29.700 0.015 0.000 0.970 182 E HN 0.158 nan 8.360 nan 0.000 0.486 183 A N 1.511 124.349 122.820 0.031 0.000 2.462 183 A HA 0.231 4.550 4.320 -0.002 0.000 0.243 183 A C 0.178 177.764 177.584 0.004 0.000 1.076 183 A CA 0.243 52.287 52.037 0.012 0.000 0.773 183 A CB 0.365 19.381 19.000 0.026 0.000 1.010 183 A HN -0.079 nan 8.150 nan 0.000 0.493 184 K N 1.005 121.363 120.400 -0.070 0.000 2.378 184 K HA 0.616 4.935 4.320 -0.002 0.000 0.252 184 K C -0.038 176.365 176.600 -0.328 0.000 0.931 184 K CA -0.316 55.899 56.287 -0.120 0.000 0.794 184 K CB 2.510 34.977 32.500 -0.056 0.000 1.181 184 K HN 0.913 nan 8.250 nan 0.000 0.425 185 G N 1.348 109.752 108.800 -0.661 0.000 2.766 185 G HA2 0.479 4.438 3.960 -0.002 0.000 0.288 185 G HA3 0.479 4.438 3.960 -0.002 0.000 0.288 185 G C -1.626 172.977 174.900 -0.495 0.000 1.408 185 G CA -0.514 44.059 45.100 -0.878 0.000 0.852 185 G HN 0.354 nan 8.290 nan 0.000 0.487 186 Q N -0.362 119.295 119.800 -0.239 0.000 2.340 186 Q HA 0.586 4.925 4.340 -0.002 0.000 0.268 186 Q C -0.306 175.811 176.000 0.194 0.000 1.031 186 Q CA -0.492 55.340 55.803 0.048 0.000 0.804 186 Q CB 2.171 30.913 28.738 0.006 0.000 1.286 186 Q HN 0.397 nan 8.270 nan 0.000 0.448 187 S N 3.486 119.367 115.700 0.303 0.000 3.940 187 S HA 0.463 4.932 4.470 -0.002 0.000 0.210 187 S C -0.313 174.361 174.600 0.124 0.000 1.419 187 S CA -0.350 57.997 58.200 0.245 0.000 0.912 187 S CB -0.931 62.359 63.200 0.151 0.000 1.489 187 S HN 0.537 nan 8.310 nan 0.000 0.469 188 I N 0.000 120.629 120.570 0.099 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