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 2r8x_1_P 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 0.026 0.000 1.165 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.070 42.059 0.018 0.000 0.961 9 A N 0.828 123.664 122.820 0.025 0.000 2.318 9 A HA 0.864 5.184 4.320 0.001 0.000 0.324 9 A C 0.325 177.932 177.584 0.038 0.000 1.170 9 A CA 0.245 52.302 52.037 0.033 0.000 0.810 9 A CB 0.709 19.725 19.000 0.026 0.000 1.198 9 A HN 1.733 nan 8.150 nan 0.000 0.484 10 T N -2.118 112.472 114.554 0.060 0.000 2.883 10 T HA 0.372 4.723 4.350 0.001 0.000 0.284 10 T C 1.064 175.796 174.700 0.053 0.000 1.041 10 T CA 0.083 62.231 62.100 0.079 0.000 1.007 10 T CB 0.667 69.624 68.868 0.149 0.000 1.220 10 T HN 1.378 nan 8.240 nan 0.000 0.552 11 C N -0.922 118.382 119.300 0.006 0.000 2.562 11 C HA 0.344 4.804 4.460 0.001 0.000 0.266 11 C C 1.575 176.425 174.990 -0.233 0.000 1.382 11 C CA -0.449 58.486 59.018 -0.138 0.000 1.742 11 C CB -2.359 25.240 27.740 -0.235 0.000 1.812 11 C HN 0.784 nan 8.230 nan 0.000 0.559 12 Y N 1.986 122.315 120.300 0.049 0.000 2.449 12 Y HA 0.470 5.020 4.550 0.001 0.000 0.254 12 Y C 1.573 177.514 175.900 0.068 0.000 1.140 12 Y CA 0.865 59.005 58.100 0.065 0.000 1.272 12 Y CB 0.061 38.583 38.460 0.103 0.000 1.114 12 Y HN 0.609 nan 8.280 nan 0.000 0.525 13 G N -0.070 108.837 108.800 0.178 0.000 2.406 13 G HA2 -0.016 3.944 3.960 0.001 0.000 0.680 13 G HA3 -0.016 3.944 3.960 0.001 0.000 0.680 13 G C -3.219 171.760 174.900 0.132 0.000 1.338 13 G CA -1.599 43.580 45.100 0.131 0.000 0.941 13 G HN -0.221 nan 8.290 nan 0.000 0.633 14 P HA 0.463 nan 4.420 nan 0.000 0.269 14 P C 0.267 177.631 177.300 0.107 0.000 1.209 14 P CA -0.163 62.986 63.100 0.083 0.000 0.776 14 P CB 1.219 32.955 31.700 0.061 0.000 0.876 15 V N -1.020 118.941 119.914 0.080 0.000 3.074 15 V HA 0.739 4.859 4.120 0.001 0.000 0.314 15 V C -0.023 176.102 176.094 0.052 0.000 1.117 15 V CA -1.118 61.230 62.300 0.080 0.000 1.014 15 V CB 1.532 33.358 31.823 0.006 0.000 1.057 15 V HN 0.596 nan 8.190 nan 0.000 0.438 16 S N 1.455 117.189 115.700 0.057 0.000 2.585 16 S HA 0.562 5.032 4.470 0.001 0.000 0.273 16 S C 1.291 175.904 174.600 0.022 0.000 1.339 16 S CA 0.072 58.297 58.200 0.041 0.000 1.028 16 S CB 1.246 64.476 63.200 0.051 0.000 0.906 16 S HN 1.930 nan 8.310 nan 0.000 0.528 17 A N 0.974 123.806 122.820 0.019 0.000 2.015 17 A HA -0.065 4.255 4.320 0.001 0.000 0.219 17 A C 1.749 179.339 177.584 0.011 0.000 1.163 17 A CA 1.763 53.807 52.037 0.012 0.000 0.646 17 A CB -1.155 17.853 19.000 0.013 0.000 0.806 17 A HN 0.998 nan 8.150 nan 0.000 0.448 18 D N -0.577 119.834 120.400 0.018 0.000 2.097 18 D HA -0.116 4.524 4.640 0.001 0.000 0.197 18 D C 1.763 178.073 176.300 0.017 0.000 0.984 18 D CA 1.545 55.558 54.000 0.021 0.000 0.826 18 D CB -0.067 40.751 40.800 0.031 0.000 0.973 18 D HN 0.116 nan 8.370 nan 0.000 0.460 19 V N 0.265 120.190 119.914 0.017 0.000 2.295 19 V HA -0.232 3.888 4.120 0.001 0.000 0.246 19 V C 2.476 178.544 176.094 -0.042 0.000 1.049 19 V CA 1.841 64.138 62.300 -0.005 0.000 1.024 19 V CB -0.520 31.298 31.823 -0.008 0.000 0.648 19 V HN 0.305 nan 8.190 nan 0.000 0.447 20 M N 0.360 119.935 119.600 -0.041 0.000 2.159 20 M HA -0.088 4.392 4.480 0.001 0.000 0.263 20 M C 2.002 178.289 176.300 -0.022 0.000 1.063 20 M CA 2.105 57.380 55.300 -0.042 0.000 1.110 20 M CB -0.570 32.014 32.600 -0.027 0.000 1.374 20 M HN 0.282 nan 8.290 nan 0.000 0.411 21 A N -0.444 122.371 122.820 -0.009 0.000 1.930 21 A HA -0.165 4.155 4.320 0.001 0.000 0.217 21 A C 2.145 179.730 177.584 0.001 0.000 1.175 21 A CA 1.764 53.801 52.037 -0.001 0.000 0.627 21 A CB -0.555 18.448 19.000 0.005 0.000 0.815 21 A HN 0.550 nan 8.150 nan 0.000 0.443 22 K N -0.271 120.130 120.400 0.003 0.000 2.057 22 K HA -0.025 4.296 4.320 0.001 0.000 0.206 22 K C 2.225 178.827 176.600 0.003 0.000 1.050 22 K CA 1.100 57.393 56.287 0.009 0.000 0.935 22 K CB -0.290 32.222 32.500 0.020 0.000 0.715 22 K HN 0.424 nan 8.250 nan 0.000 0.439 23 A N 1.435 124.246 122.820 -0.015 0.000 2.015 23 A HA -0.177 4.143 4.320 0.001 0.000 0.219 23 A C 2.043 179.619 177.584 -0.012 0.000 1.163 23 A CA 1.232 53.255 52.037 -0.023 0.000 0.646 23 A CB -0.275 18.688 19.000 -0.061 0.000 0.806 23 A HN 0.244 nan 8.150 nan 0.000 0.448 24 E N 0.573 120.768 120.200 -0.009 0.000 2.150 24 E HA -0.175 4.175 4.350 0.001 0.000 0.193 24 E C 1.301 177.902 176.600 0.001 0.000 0.985 24 E CA 1.326 57.724 56.400 -0.004 0.000 0.814 24 E CB -0.250 29.448 29.700 -0.003 0.000 0.752 24 E HN 0.752 nan 8.360 nan 0.000 0.466 25 N N -0.189 118.513 118.700 0.004 0.000 2.446 25 N HA -0.002 4.739 4.740 0.001 0.000 0.179 25 N C 0.116 175.631 175.510 0.010 0.000 1.054 25 N CA -0.110 52.944 53.050 0.007 0.000 0.905 25 N CB 0.284 38.778 38.487 0.010 0.000 0.973 25 N HN 0.071 nan 8.380 nan 0.000 0.448 26 I N 1.529 122.106 120.570 0.011 0.000 2.587 26 I HA -0.038 4.132 4.170 0.001 0.000 0.284 26 I C 1.153 177.277 176.117 0.011 0.000 1.134 26 I CA 0.711 62.021 61.300 0.017 0.000 1.410 26 I CB 0.666 38.678 38.000 0.019 0.000 1.392 26 I HN 0.204 nan 8.210 nan 0.000 0.545 27 R N 4.382 124.889 120.500 0.010 0.000 2.316 27 R HA 0.291 4.631 4.340 0.001 0.000 0.201 27 R C -0.236 176.064 176.300 -0.000 0.000 0.888 27 R CA -0.086 56.015 56.100 0.002 0.000 1.041 27 R CB 0.583 30.880 30.300 -0.004 0.000 1.115 27 R HN 0.455 nan 8.270 nan 0.000 0.559 28 L N 0.957 122.185 121.223 0.009 0.000 2.436 28 L HA 0.497 4.838 4.340 0.001 0.000 0.268 28 L C -1.694 175.197 176.870 0.035 0.000 0.974 28 L CA -0.978 53.867 54.840 0.008 0.000 0.826 28 L CB 2.006 44.059 42.059 -0.010 0.000 1.291 28 L HN -0.152 nan 8.230 nan 0.000 0.406 29 L N 6.194 127.433 121.223 0.027 0.000 2.319 29 L HA 0.665 5.005 4.340 0.001 0.000 0.281 29 L C -1.235 175.643 176.870 0.013 0.000 1.005 29 L CA -0.077 54.779 54.840 0.026 0.000 0.828 29 L CB 1.185 43.252 42.059 0.014 0.000 1.227 29 L HN 0.568 nan 8.230 nan 0.000 0.415 30 I N 6.091 126.659 120.570 -0.004 0.000 2.377 30 I HA 0.423 4.594 4.170 0.001 0.000 0.293 30 I C -0.725 175.179 176.117 -0.355 0.000 0.987 30 I CA -0.553 60.700 61.300 -0.079 0.000 1.185 30 I CB 1.397 39.447 38.000 0.082 0.000 1.341 30 I HN 0.467 nan 8.210 nan 0.000 0.455 31 L N 4.723 125.788 121.223 -0.264 0.000 2.365 31 L HA 0.490 4.830 4.340 0.001 0.000 0.273 31 L C -0.500 176.242 176.870 -0.214 0.000 1.000 31 L CA -0.780 53.898 54.840 -0.269 0.000 0.819 31 L CB 1.945 43.951 42.059 -0.087 0.000 1.284 31 L HN 0.490 nan 8.230 nan 0.000 0.418 32 D N 0.729 121.003 120.400 -0.211 0.000 2.344 32 D HA 0.269 4.910 4.640 0.001 0.000 0.244 32 D C 0.485 176.807 176.300 0.036 0.000 1.134 32 D CA -0.295 53.692 54.000 -0.022 0.000 0.930 32 D CB 1.890 42.719 40.800 0.048 0.000 1.175 32 D HN 0.192 nan 8.370 nan 0.000 0.437 33 V N 0.984 120.947 119.914 0.082 0.000 2.326 33 V HA 0.011 4.131 4.120 0.001 0.000 0.237 33 V C 0.346 176.480 176.094 0.067 0.000 1.044 33 V CA 0.763 63.134 62.300 0.118 0.000 1.035 33 V CB -0.373 31.547 31.823 0.162 0.000 0.675 33 V HN 0.583 nan 8.190 nan 0.000 0.470 34 D N 0.887 121.316 120.400 0.047 0.000 2.371 34 D HA 0.369 5.009 4.640 0.001 0.000 0.256 34 D C 1.117 177.429 176.300 0.020 0.000 1.193 34 D CA 1.329 55.337 54.000 0.014 0.000 0.881 34 D CB 0.966 41.775 40.800 0.015 0.000 1.143 34 D HN 0.568 nan 8.370 nan 0.000 0.473 35 G N 1.252 110.055 108.800 0.005 0.000 2.176 35 G HA2 -0.287 3.673 3.960 0.001 0.000 0.253 35 G HA3 -0.287 3.673 3.960 0.001 0.000 0.253 35 G C 0.772 175.685 174.900 0.022 0.000 0.979 35 G CA 0.306 45.414 45.100 0.014 0.000 0.641 35 G HN 0.477 nan 8.290 nan 0.000 0.530 36 V N -0.472 119.458 119.914 0.027 0.000 3.278 36 V HA 0.345 4.466 4.120 0.001 0.000 0.215 36 V C 2.326 178.448 176.094 0.047 0.000 1.287 36 V CA 1.169 63.489 62.300 0.032 0.000 1.302 36 V CB -0.121 31.717 31.823 0.025 0.000 1.228 36 V HN 0.183 nan 8.190 nan 0.000 0.523 37 L N 0.998 122.266 121.223 0.074 0.000 2.341 37 L HA 0.155 4.495 4.340 0.001 0.000 0.214 37 L C 1.263 178.166 176.870 0.056 0.000 1.115 37 L CA 0.911 55.836 54.840 0.141 0.000 0.820 37 L CB 0.080 42.318 42.059 0.298 0.000 0.944 37 L HN 0.513 nan 8.230 nan 0.000 0.452 38 S N -1.978 113.694 115.700 -0.046 0.000 2.759 38 S HA 0.212 4.683 4.470 0.001 0.000 0.310 38 S C 0.186 174.759 174.600 -0.044 0.000 1.123 38 S CA -0.459 57.669 58.200 -0.120 0.000 0.959 38 S CB 1.420 64.481 63.200 -0.231 0.000 1.172 38 S HN 0.202 nan 8.310 nan 0.000 0.539 39 D N -1.252 119.126 120.400 -0.037 0.000 2.336 39 D HA 0.241 4.881 4.640 0.001 0.000 0.228 39 D C 1.258 177.544 176.300 -0.024 0.000 1.120 39 D CA 0.451 54.441 54.000 -0.016 0.000 0.839 39 D CB -0.561 40.238 40.800 -0.002 0.000 0.932 39 D HN 1.300 nan 8.370 nan 0.000 0.509 40 G N 0.152 108.931 108.800 -0.035 0.000 2.157 40 G HA2 -0.231 3.730 3.960 0.001 0.000 0.239 40 G HA3 -0.231 3.730 3.960 0.001 0.000 0.239 40 G C -0.061 174.800 174.900 -0.064 0.000 0.982 40 G CA 0.052 45.131 45.100 -0.036 0.000 0.650 40 G HN 0.392 nan 8.290 nan 0.000 0.527 41 L N 1.498 122.671 121.223 -0.084 0.000 2.292 41 L HA 0.555 4.895 4.340 0.001 0.000 0.284 41 L C 0.196 176.969 176.870 -0.161 0.000 1.065 41 L CA -1.023 53.712 54.840 -0.174 0.000 0.806 41 L CB 1.161 43.069 42.059 -0.251 0.000 1.175 41 L HN -0.038 nan 8.230 nan 0.000 0.431 42 I N 3.773 124.219 120.570 -0.207 0.000 2.354 42 I HA 0.229 4.399 4.170 0.001 0.000 0.286 42 I C -0.436 175.574 176.117 -0.179 0.000 1.007 42 I CA -0.571 60.665 61.300 -0.107 0.000 1.167 42 I CB 0.772 38.738 38.000 -0.056 0.000 1.320 42 I HN 0.378 nan 8.210 nan 0.000 0.458 43 Y N 6.660 126.946 120.300 -0.023 0.000 2.365 43 Y HA 0.476 5.026 4.550 0.001 0.000 0.340 43 Y C 0.472 176.368 175.900 -0.006 0.000 1.016 43 Y CA -0.103 57.988 58.100 -0.014 0.000 1.196 43 Y CB 1.044 39.495 38.460 -0.016 0.000 1.167 43 Y HN 0.427 nan 8.280 nan 0.000 0.509 44 M N 2.622 122.285 119.600 0.104 0.000 2.464 44 M HA 0.629 5.109 4.480 0.001 0.000 0.308 44 M C 0.206 176.544 176.300 0.064 0.000 1.127 44 M CA -0.548 54.792 55.300 0.067 0.000 0.913 44 M CB 2.425 35.041 32.600 0.028 0.000 1.689 44 M HN 0.791 nan 8.290 nan 0.000 0.445 45 G N 0.373 109.204 108.800 0.053 0.000 2.735 45 G HA2 0.367 4.328 3.960 0.001 0.000 0.301 45 G HA3 0.367 4.328 3.960 0.001 0.000 0.301 45 G C 0.049 174.967 174.900 0.029 0.000 1.279 45 G CA -0.577 44.548 45.100 0.042 0.000 1.019 45 G HN 0.715 nan 8.290 nan 0.000 0.497 46 N N -0.449 118.265 118.700 0.024 0.000 2.396 46 N HA -0.071 4.669 4.740 0.001 0.000 0.180 46 N C 1.296 176.816 175.510 0.017 0.000 1.028 46 N CA 0.601 53.663 53.050 0.018 0.000 0.893 46 N CB 0.105 38.602 38.487 0.016 0.000 0.967 46 N HN 0.507 nan 8.380 nan 0.000 0.440 47 N N -0.314 118.397 118.700 0.018 0.000 2.322 47 N HA 0.150 4.891 4.740 0.001 0.000 0.194 47 N C 0.728 176.249 175.510 0.018 0.000 1.126 47 N CA 0.357 53.417 53.050 0.017 0.000 0.845 47 N CB 0.519 39.015 38.487 0.015 0.000 0.976 47 N HN 0.159 nan 8.380 nan 0.000 0.475 48 G N 0.741 109.554 108.800 0.021 0.000 2.136 48 G HA2 -0.290 3.670 3.960 0.001 0.000 0.242 48 G HA3 -0.290 3.670 3.960 0.001 0.000 0.242 48 G C -0.391 174.525 174.900 0.028 0.000 0.989 48 G CA -0.180 44.934 45.100 0.023 0.000 0.682 48 G HN 0.367 nan 8.290 nan 0.000 0.522 49 E N 0.400 120.619 120.200 0.031 0.000 2.398 49 E HA 0.546 4.896 4.350 0.001 0.000 0.263 49 E C 0.314 176.944 176.600 0.049 0.000 1.046 49 E CA 0.076 56.497 56.400 0.036 0.000 0.908 49 E CB 1.030 30.750 29.700 0.033 0.000 0.963 49 E HN 0.445 nan 8.360 nan 0.000 0.431 50 E N 2.357 122.589 120.200 0.054 0.000 2.246 50 E HA 0.361 4.712 4.350 0.001 0.000 0.266 50 E C -1.449 175.198 176.600 0.079 0.000 0.880 50 E CA -0.498 55.945 56.400 0.072 0.000 0.762 50 E CB 0.845 30.583 29.700 0.062 0.000 1.180 50 E HN 0.390 nan 8.360 nan 0.000 0.416 51 L N 3.458 124.748 121.223 0.112 0.000 2.354 51 L HA 0.629 4.969 4.340 0.001 0.000 0.269 51 L C -0.332 176.616 176.870 0.130 0.000 1.005 51 L CA -0.786 54.100 54.840 0.077 0.000 0.819 51 L CB 2.048 44.087 42.059 -0.034 0.000 1.311 51 L HN 0.365 nan 8.230 nan 0.000 0.423 52 K N 1.288 121.713 120.400 0.042 0.000 2.498 52 K HA 0.780 5.100 4.320 0.001 0.000 0.254 52 K C -1.498 174.980 176.600 -0.204 0.000 0.933 52 K CA -0.650 55.603 56.287 -0.057 0.000 0.806 52 K CB 2.401 34.801 32.500 -0.166 0.000 1.301 52 K HN 0.668 nan 8.250 nan 0.000 0.432 53 A N 3.753 126.420 122.820 -0.255 0.000 2.276 53 A HA 0.651 4.972 4.320 0.001 0.000 0.316 53 A C -1.220 176.127 177.584 -0.395 0.000 1.229 53 A CA -0.438 51.472 52.037 -0.210 0.000 0.851 53 A CB -0.064 18.895 19.000 -0.068 0.000 1.165 53 A HN 0.536 nan 8.150 nan 0.000 0.513 54 F N 0.831 120.801 119.950 0.032 0.000 2.507 54 F HA 0.412 4.939 4.527 0.000 0.000 0.327 54 F C 0.560 176.379 175.800 0.032 0.000 1.068 54 F CA -0.539 57.482 58.000 0.034 0.000 0.965 54 F CB 2.128 41.146 39.000 0.029 0.000 1.192 54 F HN 0.668 nan 8.300 nan 0.000 0.476 55 N N 0.118 118.960 118.700 0.237 0.000 2.421 55 N HA 0.340 5.081 4.740 0.001 0.000 0.285 55 N C 0.806 176.400 175.510 0.140 0.000 1.027 55 N CA -0.542 52.596 53.050 0.146 0.000 0.918 55 N CB 1.609 40.163 38.487 0.112 0.000 1.152 55 N HN 0.525 nan 8.380 nan 0.000 0.485 56 V N 1.943 121.923 119.914 0.109 0.000 2.490 56 V HA -0.149 3.972 4.120 0.001 0.000 0.250 56 V C 2.188 178.353 176.094 0.119 0.000 1.061 56 V CA 1.310 63.672 62.300 0.102 0.000 1.064 56 V CB -0.642 31.228 31.823 0.079 0.000 0.670 56 V HN 0.706 nan 8.190 nan 0.000 0.461 57 R N 0.447 121.006 120.500 0.097 0.000 2.096 57 R HA -0.163 4.177 4.340 0.001 0.000 0.235 57 R C 2.093 178.481 176.300 0.146 0.000 1.127 57 R CA 2.094 58.252 56.100 0.096 0.000 0.968 57 R CB -0.377 29.965 30.300 0.069 0.000 0.861 57 R HN 0.598 nan 8.270 nan 0.000 0.440 58 D N -0.809 119.670 120.400 0.131 0.000 2.117 58 D HA -0.084 4.556 4.640 0.001 0.000 0.198 58 D C 1.742 178.115 176.300 0.122 0.000 0.982 58 D CA 1.492 55.567 54.000 0.126 0.000 0.828 58 D CB -0.524 40.349 40.800 0.121 0.000 0.967 58 D HN 0.467 nan 8.370 nan 0.000 0.464 59 G N 0.036 108.906 108.800 0.117 0.000 2.446 59 G HA2 -0.336 3.624 3.960 0.001 0.000 0.217 59 G HA3 -0.336 3.624 3.960 0.001 0.000 0.217 59 G C 1.616 176.576 174.900 0.100 0.000 1.168 59 G CA 0.830 45.979 45.100 0.081 0.000 0.771 59 G HN 0.286 nan 8.290 nan 0.000 0.551 60 Y N 1.797 122.113 120.300 0.026 0.000 2.097 60 Y HA -0.107 4.444 4.550 0.001 0.000 0.282 60 Y C 2.838 178.754 175.900 0.028 0.000 1.152 60 Y CA 2.001 60.116 58.100 0.026 0.000 1.136 60 Y CB -0.542 37.937 38.460 0.032 0.000 0.975 60 Y HN 0.132 nan 8.280 nan 0.000 0.498 61 G N -0.089 108.861 108.800 0.250 0.000 2.422 61 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 61 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 61 G C 1.688 176.616 174.900 0.046 0.000 1.140 61 G CA 1.170 46.363 45.100 0.155 0.000 0.775 61 G HN 0.505 nan 8.290 nan 0.000 0.545 62 I N 0.043 120.634 120.570 0.034 0.000 2.252 62 I HA -0.109 4.061 4.170 0.001 0.000 0.245 62 I C 2.895 178.993 176.117 -0.033 0.000 1.102 62 I CA 0.625 61.928 61.300 0.004 0.000 1.385 62 I CB -0.093 37.910 38.000 0.005 0.000 1.064 62 I HN -0.020 nan 8.210 nan 0.000 0.414 63 R N 0.230 120.688 120.500 -0.070 0.000 2.120 63 R HA -0.119 4.221 4.340 0.001 0.000 0.234 63 R C 2.318 178.537 176.300 -0.136 0.000 1.123 63 R CA 1.229 57.260 56.100 -0.115 0.000 0.975 63 R CB -1.339 28.860 30.300 -0.168 0.000 0.866 63 R HN 0.421 nan 8.270 nan 0.000 0.446 64 C N 0.023 119.228 119.300 -0.159 0.000 2.446 64 C HA 0.005 4.466 4.460 0.001 0.000 0.277 64 C C 2.868 177.827 174.990 -0.051 0.000 1.275 64 C CA 0.643 59.590 59.018 -0.119 0.000 1.727 64 C CB -1.058 26.631 27.740 -0.086 0.000 2.010 64 C HN 0.534 nan 8.230 nan 0.000 0.486 65 A N 0.499 123.303 122.820 -0.027 0.000 1.877 65 A HA -0.122 4.198 4.320 0.001 0.000 0.216 65 A C 2.083 179.660 177.584 -0.012 0.000 1.186 65 A CA 1.551 53.583 52.037 -0.009 0.000 0.620 65 A CB -0.682 18.320 19.000 0.003 0.000 0.822 65 A HN 0.606 nan 8.150 nan 0.000 0.443 66 L N -0.068 121.144 121.223 -0.017 0.000 2.201 66 L HA -0.117 4.223 4.340 0.001 0.000 0.212 66 L C 2.544 179.404 176.870 -0.017 0.000 1.105 66 L CA 1.628 56.461 54.840 -0.011 0.000 0.775 66 L CB -0.521 41.530 42.059 -0.013 0.000 0.913 66 L HN 0.641 nan 8.230 nan 0.000 0.440 67 T N -5.911 108.624 114.554 -0.031 0.000 3.107 67 T HA 0.085 4.435 4.350 0.001 0.000 0.249 67 T C 1.074 175.760 174.700 -0.023 0.000 1.096 67 T CA 0.139 62.220 62.100 -0.031 0.000 1.012 67 T CB 0.166 69.005 68.868 -0.048 0.000 0.977 67 T HN 0.071 nan 8.240 nan 0.000 0.527 68 S N 1.712 117.401 115.700 -0.017 0.000 2.711 68 S HA 0.305 4.775 4.470 0.001 0.000 0.247 68 S C 0.044 174.641 174.600 -0.004 0.000 1.079 68 S CA -0.329 57.865 58.200 -0.010 0.000 1.050 68 S CB -0.176 63.019 63.200 -0.008 0.000 0.885 68 S HN 0.567 nan 8.310 nan 0.000 0.498 69 D N 1.220 121.617 120.400 -0.004 0.000 2.945 69 D HA -0.181 4.460 4.640 0.001 0.000 0.225 69 D C -0.640 175.660 176.300 0.001 0.000 1.158 69 D CA 0.718 54.718 54.000 -0.001 0.000 0.805 69 D CB -1.435 39.364 40.800 -0.001 0.000 1.098 69 D HN 0.544 nan 8.370 nan 0.000 0.426 70 I N 0.908 121.479 120.570 0.001 0.000 2.382 70 I HA 0.223 4.394 4.170 0.001 0.000 0.285 70 I C 0.677 176.798 176.117 0.007 0.000 1.007 70 I CA -0.929 60.373 61.300 0.003 0.000 1.142 70 I CB 1.418 39.421 38.000 0.005 0.000 1.289 70 I HN -0.094 nan 8.210 nan 0.000 0.453 71 E N 4.869 125.071 120.200 0.004 0.000 2.383 71 E HA 0.303 4.653 4.350 0.001 0.000 0.264 71 E C -0.757 175.852 176.600 0.016 0.000 1.050 71 E CA -0.097 56.310 56.400 0.011 0.000 0.896 71 E CB 2.180 31.867 29.700 -0.021 0.000 0.982 71 E HN 0.232 nan 8.360 nan 0.000 0.424 72 V N 1.549 121.489 119.914 0.042 0.000 2.487 72 V HA 0.626 4.746 4.120 0.001 0.000 0.298 72 V C -0.119 176.025 176.094 0.084 0.000 1.028 72 V CA -0.705 61.621 62.300 0.044 0.000 0.860 72 V CB 1.556 33.398 31.823 0.031 0.000 0.991 72 V HN 0.745 nan 8.190 nan 0.000 0.427 73 A N 5.289 128.155 122.820 0.076 0.000 2.423 73 A HA 0.980 5.300 4.320 0.001 0.000 0.304 73 A C -1.117 176.535 177.584 0.114 0.000 1.104 73 A CA -0.653 51.467 52.037 0.138 0.000 0.757 73 A CB 1.526 20.625 19.000 0.166 0.000 1.313 73 A HN 0.742 nan 8.150 nan 0.000 0.423 74 I N 1.314 121.981 120.570 0.162 0.000 2.499 74 I HA 0.414 4.584 4.170 0.001 0.000 0.288 74 I C -1.123 175.135 176.117 0.234 0.000 1.048 74 I CA -0.168 61.213 61.300 0.134 0.000 1.062 74 I CB 1.852 39.908 38.000 0.093 0.000 1.238 74 I HN 0.483 nan 8.210 nan 0.000 0.426 75 I N 4.932 125.620 120.570 0.196 0.000 2.436 75 I HA 0.491 4.662 4.170 0.001 0.000 0.289 75 I C -0.249 175.974 176.117 0.176 0.000 1.010 75 I CA -0.376 61.065 61.300 0.235 0.000 1.098 75 I CB 2.163 40.296 38.000 0.222 0.000 1.266 75 I HN 0.448 nan 8.210 nan 0.000 0.434 76 T N 2.785 117.440 114.554 0.167 0.000 2.916 76 T HA 0.445 4.796 4.350 0.001 0.000 0.305 76 T C 0.838 175.604 174.700 0.112 0.000 1.119 76 T CA -0.217 61.961 62.100 0.130 0.000 1.008 76 T CB 1.743 70.682 68.868 0.119 0.000 1.129 76 T HN 0.755 nan 8.240 nan 0.000 0.480 77 G N 2.651 111.505 108.800 0.089 0.000 2.448 77 G HA2 0.082 4.042 3.960 0.001 0.000 0.218 77 G HA3 0.082 4.042 3.960 0.001 0.000 0.218 77 G C 0.729 175.666 174.900 0.063 0.000 1.135 77 G CA 0.262 45.404 45.100 0.069 0.000 0.784 77 G HN 0.641 nan 8.290 nan 0.000 0.543 78 R N -0.377 120.162 120.500 0.064 0.000 2.546 78 R HA 0.554 4.895 4.340 0.001 0.000 0.266 78 R C -0.388 175.952 176.300 0.067 0.000 1.086 78 R CA -0.414 55.721 56.100 0.058 0.000 1.160 78 R CB 0.775 31.107 30.300 0.054 0.000 1.138 78 R HN 0.017 nan 8.270 nan 0.000 0.567 79 K N 0.586 121.021 120.400 0.059 0.000 2.578 79 K HA 0.536 4.856 4.320 0.001 0.000 0.250 79 K C -1.992 174.641 176.600 0.055 0.000 0.955 79 K CA -0.388 55.935 56.287 0.058 0.000 0.825 79 K CB 1.804 34.334 32.500 0.050 0.000 1.151 79 K HN 0.701 nan 8.250 nan 0.000 0.432 80 A N 3.433 126.291 122.820 0.063 0.000 2.486 80 A HA 0.302 4.622 4.320 0.001 0.000 0.300 80 A C 0.080 177.700 177.584 0.060 0.000 1.048 80 A CA -0.718 51.357 52.037 0.064 0.000 0.696 80 A CB 1.768 20.816 19.000 0.080 0.000 1.278 80 A HN 0.813 nan 8.150 nan 0.000 0.405 81 K N 1.517 121.946 120.400 0.048 0.000 2.097 81 K HA -0.160 4.160 4.320 0.001 0.000 0.206 81 K C 1.642 178.268 176.600 0.043 0.000 1.049 81 K CA 2.582 58.891 56.287 0.036 0.000 0.933 81 K CB -0.729 31.788 32.500 0.028 0.000 0.717 81 K HN 0.882 nan 8.250 nan 0.000 0.442 82 L N -1.543 119.723 121.223 0.071 0.000 2.127 82 L HA -0.080 4.261 4.340 0.001 0.000 0.211 82 L C 1.858 178.790 176.870 0.103 0.000 1.089 82 L CA 1.438 56.337 54.840 0.098 0.000 0.757 82 L CB -1.046 41.101 42.059 0.147 0.000 0.899 82 L HN -0.082 nan 8.230 nan 0.000 0.434 83 V N 0.346 120.332 119.914 0.121 0.000 2.358 83 V HA -0.210 3.910 4.120 0.001 0.000 0.246 83 V C 2.672 178.759 176.094 -0.011 0.000 1.047 83 V CA 2.029 64.386 62.300 0.095 0.000 1.035 83 V CB -0.760 31.147 31.823 0.141 0.000 0.658 83 V HN 0.534 nan 8.190 nan 0.000 0.452 84 E N 0.114 120.313 120.200 -0.001 0.000 2.077 84 E HA -0.234 4.116 4.350 0.001 0.000 0.193 84 E C 1.961 178.531 176.600 -0.051 0.000 0.989 84 E CA 1.507 57.889 56.400 -0.030 0.000 0.800 84 E CB -0.218 29.470 29.700 -0.019 0.000 0.746 84 E HN 0.610 nan 8.360 nan 0.000 0.452 85 D N 0.353 120.729 120.400 -0.039 0.000 2.117 85 D HA -0.156 4.484 4.640 0.001 0.000 0.197 85 D C 1.988 178.228 176.300 -0.099 0.000 0.987 85 D CA 0.915 54.886 54.000 -0.050 0.000 0.829 85 D CB -0.185 40.603 40.800 -0.021 0.000 0.961 85 D HN -0.049 nan 8.370 nan 0.000 0.460 86 R N 0.791 121.191 120.500 -0.166 0.000 2.081 86 R HA -0.055 4.285 4.340 0.001 0.000 0.235 86 R C 2.174 178.318 176.300 -0.261 0.000 1.131 86 R CA 1.157 57.057 56.100 -0.332 0.000 0.960 86 R CB -1.030 28.797 30.300 -0.790 0.000 0.856 86 R HN 0.171 nan 8.270 nan 0.000 0.436 87 C N -0.271 118.916 119.300 -0.187 0.000 2.425 87 C HA 0.058 4.519 4.460 0.001 0.000 0.277 87 C C 2.736 177.665 174.990 -0.101 0.000 1.280 87 C CA 0.743 59.684 59.018 -0.127 0.000 1.744 87 C CB -1.226 26.460 27.740 -0.090 0.000 1.989 87 C HN 0.658 nan 8.230 nan 0.000 0.491 88 A N 0.327 123.092 122.820 -0.092 0.000 1.933 88 A HA -0.160 4.160 4.320 0.001 0.000 0.218 88 A C 2.173 179.716 177.584 -0.069 0.000 1.175 88 A CA 2.397 54.390 52.037 -0.073 0.000 0.628 88 A CB -0.984 17.980 19.000 -0.061 0.000 0.814 88 A HN 0.575 nan 8.150 nan 0.000 0.444 89 T N 0.381 114.886 114.554 -0.081 0.000 2.788 89 T HA -0.048 4.302 4.350 0.001 0.000 0.268 89 T C 1.515 176.175 174.700 -0.067 0.000 1.044 89 T CA 1.501 63.559 62.100 -0.071 0.000 1.139 89 T CB -0.274 68.544 68.868 -0.082 0.000 0.867 89 T HN 0.393 nan 8.240 nan 0.000 0.454 90 L N 0.013 121.187 121.223 -0.082 0.000 2.607 90 L HA 0.355 4.695 4.340 0.001 0.000 0.228 90 L C 1.747 178.583 176.870 -0.056 0.000 1.123 90 L CA 0.162 54.961 54.840 -0.068 0.000 0.890 90 L CB -0.224 41.788 42.059 -0.079 0.000 1.103 90 L HN 0.445 nan 8.230 nan 0.000 0.468 91 G N 1.472 110.238 108.800 -0.057 0.000 2.160 91 G HA2 -0.275 3.685 3.960 0.001 0.000 0.244 91 G HA3 -0.275 3.685 3.960 0.001 0.000 0.244 91 G C 0.076 174.952 174.900 -0.041 0.000 1.022 91 G CA -0.198 44.873 45.100 -0.048 0.000 0.741 91 G HN 0.289 nan 8.290 nan 0.000 0.508 92 I N 1.233 121.776 120.570 -0.046 0.000 2.371 92 I HA 0.368 4.538 4.170 0.001 0.000 0.290 92 I C 1.696 177.775 176.117 -0.064 0.000 1.028 92 I CA 0.496 61.780 61.300 -0.027 0.000 1.345 92 I CB 1.424 39.412 38.000 -0.022 0.000 1.407 92 I HN 0.272 nan 8.210 nan 0.000 0.501 93 T N 0.068 114.567 114.554 -0.092 0.000 2.971 93 T HA 0.161 4.511 4.350 0.001 0.000 0.252 93 T C 0.397 174.864 174.700 -0.387 0.000 1.022 93 T CA 0.011 61.961 62.100 -0.249 0.000 0.980 93 T CB -0.152 68.519 68.868 -0.328 0.000 1.044 93 T HN 0.491 nan 8.240 nan 0.000 0.501 94 H N 1.282 120.315 119.070 -0.063 0.000 2.661 94 H HA 0.687 5.244 4.556 0.000 0.000 0.290 94 H C -1.037 174.225 175.328 -0.109 0.000 1.082 94 H CA -0.757 55.236 56.048 -0.091 0.000 1.234 94 H CB 0.992 30.771 29.762 0.029 0.000 1.387 94 H HN 0.163 nan 8.280 nan 0.000 0.476 95 L N 3.787 124.883 121.223 -0.212 0.000 2.409 95 L HA 0.435 4.776 4.340 0.001 0.000 0.272 95 L C -1.909 174.768 176.870 -0.321 0.000 0.980 95 L CA -0.739 54.017 54.840 -0.141 0.000 0.826 95 L CB 0.783 42.792 42.059 -0.083 0.000 1.268 95 L HN 0.421 nan 8.230 nan 0.000 0.407 96 Y N 3.679 124.023 120.300 0.072 0.000 2.326 96 Y HA 0.615 5.166 4.550 0.000 0.000 0.331 96 Y C -0.007 175.932 175.900 0.066 0.000 0.962 96 Y CA -0.511 57.631 58.100 0.069 0.000 1.167 96 Y CB 1.637 40.148 38.460 0.084 0.000 1.148 96 Y HN 0.529 nan 8.280 nan 0.000 0.463 97 Q N 0.767 120.666 119.800 0.164 0.000 2.297 97 Q HA 0.540 4.880 4.340 0.001 0.000 0.269 97 Q C 0.440 176.507 176.000 0.112 0.000 1.051 97 Q CA -0.702 55.174 55.803 0.122 0.000 0.869 97 Q CB 2.161 30.946 28.738 0.079 0.000 1.346 97 Q HN 0.981 nan 8.270 nan 0.000 0.457 98 G N 1.537 110.391 108.800 0.090 0.000 2.323 98 G HA2 -0.286 3.674 3.960 0.001 0.000 0.292 98 G HA3 -0.286 3.674 3.960 0.001 0.000 0.292 98 G C -0.239 174.707 174.900 0.078 0.000 1.040 98 G CA 0.414 45.558 45.100 0.073 0.000 0.942 98 G HN 0.385 nan 8.290 nan 0.000 0.506 99 Q N 0.016 119.868 119.800 0.088 0.000 2.431 99 Q HA 0.674 5.015 4.340 0.001 0.000 0.249 99 Q C 1.363 177.396 176.000 0.055 0.000 1.025 99 Q CA 0.200 56.051 55.803 0.080 0.000 0.835 99 Q CB 0.860 29.660 28.738 0.103 0.000 1.207 99 Q HN 0.204 nan 8.270 nan 0.000 0.490 100 S N 2.494 118.218 115.700 0.040 0.000 2.345 100 S HA -0.036 4.434 4.470 0.001 0.000 0.219 100 S C 0.641 175.250 174.600 0.015 0.000 1.031 100 S CA 0.705 58.920 58.200 0.026 0.000 0.984 100 S CB 0.004 63.217 63.200 0.020 0.000 0.874 100 S HN 0.602 nan 8.310 nan 0.000 0.451 101 N N 1.609 120.315 118.700 0.010 0.000 2.462 101 N HA 0.195 4.936 4.740 0.001 0.000 0.242 101 N C 0.229 175.733 175.510 -0.011 0.000 1.010 101 N CA -0.023 53.024 53.050 -0.005 0.000 0.939 101 N CB 0.611 39.094 38.487 -0.006 0.000 1.127 101 N HN 0.145 nan 8.380 nan 0.000 0.509 102 K N 2.693 123.079 120.400 -0.023 0.000 2.366 102 K HA 0.089 4.410 4.320 0.001 0.000 0.198 102 K C 1.310 177.889 176.600 -0.035 0.000 1.044 102 K CA 0.522 56.793 56.287 -0.026 0.000 0.973 102 K CB 0.305 32.792 32.500 -0.023 0.000 0.767 102 K HN 0.495 nan 8.250 nan 0.000 0.475 103 L N 0.782 121.979 121.223 -0.042 0.000 2.201 103 L HA -0.129 4.211 4.340 0.001 0.000 0.212 103 L C 2.101 178.992 176.870 0.036 0.000 1.105 103 L CA 0.902 55.748 54.840 0.009 0.000 0.775 103 L CB -0.311 41.733 42.059 -0.026 0.000 0.913 103 L HN 0.155 nan 8.230 nan 0.000 0.440 104 I N -0.210 120.353 120.570 -0.011 0.000 2.202 104 I HA -0.252 3.919 4.170 0.001 0.000 0.242 104 I C 2.755 178.816 176.117 -0.093 0.000 1.091 104 I CA 1.201 62.483 61.300 -0.030 0.000 1.368 104 I CB -0.427 37.563 38.000 -0.016 0.000 1.058 104 I HN 0.180 nan 8.210 nan 0.000 0.410 105 A N 0.329 123.039 122.820 -0.183 0.000 1.969 105 A HA -0.214 4.106 4.320 0.001 0.000 0.218 105 A C 2.258 179.615 177.584 -0.378 0.000 1.169 105 A CA 1.121 52.833 52.037 -0.542 0.000 0.635 105 A CB -0.909 17.633 19.000 -0.764 0.000 0.810 105 A HN 0.465 nan 8.150 nan 0.000 0.445 106 F N 0.914 120.705 119.950 -0.265 0.000 2.102 106 F HA -0.164 4.363 4.527 0.000 0.000 0.298 106 F C 2.573 178.299 175.800 -0.122 0.000 1.105 106 F CA 1.811 59.715 58.000 -0.160 0.000 1.239 106 F CB -0.022 38.901 39.000 -0.127 0.000 0.991 106 F HN 0.210 nan 8.300 nan 0.000 0.474 107 S N -0.205 115.409 115.700 -0.143 0.000 2.368 107 S HA -0.252 4.218 4.470 0.001 0.000 0.225 107 S C 1.547 176.043 174.600 -0.173 0.000 1.030 107 S CA 1.615 59.700 58.200 -0.190 0.000 0.999 107 S CB -0.523 62.633 63.200 -0.073 0.000 0.844 107 S HN 0.546 nan 8.310 nan 0.000 0.459 108 D N 1.113 121.437 120.400 -0.126 0.000 2.117 108 D HA -0.041 4.600 4.640 0.001 0.000 0.197 108 D C 1.836 178.121 176.300 -0.025 0.000 0.987 108 D CA 0.856 54.830 54.000 -0.043 0.000 0.829 108 D CB -0.178 40.638 40.800 0.027 0.000 0.961 108 D HN 0.273 nan 8.370 nan 0.000 0.460 109 L N -0.168 121.001 121.223 -0.090 0.000 2.056 109 L HA -0.113 4.227 4.340 0.001 0.000 0.207 109 L C 2.472 179.249 176.870 -0.156 0.000 1.078 109 L CA 0.671 55.472 54.840 -0.065 0.000 0.749 109 L CB -0.271 41.745 42.059 -0.071 0.000 0.901 109 L HN 0.194 nan 8.230 nan 0.000 0.433 110 L N -0.289 120.764 121.223 -0.283 0.000 2.093 110 L HA -0.178 4.163 4.340 0.001 0.000 0.208 110 L C 3.052 179.827 176.870 -0.159 0.000 1.085 110 L CA 1.487 56.163 54.840 -0.274 0.000 0.755 110 L CB -1.026 40.780 42.059 -0.421 0.000 0.904 110 L HN 0.353 nan 8.230 nan 0.000 0.435 111 E N 0.766 120.890 120.200 -0.126 0.000 2.158 111 E HA -0.178 4.173 4.350 0.001 0.000 0.191 111 E C 2.126 178.704 176.600 -0.037 0.000 0.982 111 E CA 0.956 57.313 56.400 -0.071 0.000 0.823 111 E CB -0.277 29.390 29.700 -0.055 0.000 0.766 111 E HN 0.468 nan 8.360 nan 0.000 0.468 112 K N -0.920 119.467 120.400 -0.021 0.000 2.167 112 K HA 0.196 4.516 4.320 0.001 0.000 0.203 112 K C 1.752 178.353 176.600 0.003 0.000 1.052 112 K CA 0.969 57.266 56.287 0.017 0.000 0.956 112 K CB 0.127 32.673 32.500 0.077 0.000 0.735 112 K HN 0.311 nan 8.250 nan 0.000 0.451 113 L N -0.060 121.140 121.223 -0.039 0.000 2.728 113 L HA 0.289 4.629 4.340 0.001 0.000 0.238 113 L C 0.201 177.042 176.870 -0.048 0.000 1.143 113 L CA -0.298 54.513 54.840 -0.049 0.000 0.937 113 L CB 0.527 42.524 42.059 -0.105 0.000 1.225 113 L HN 0.020 nan 8.230 nan 0.000 0.507 114 A N 1.475 124.265 122.820 -0.050 0.000 2.511 114 A HA -0.251 4.070 4.320 0.001 0.000 0.297 114 A C -0.026 177.527 177.584 -0.053 0.000 1.476 114 A CA 0.902 52.911 52.037 -0.048 0.000 0.757 114 A CB -1.937 17.046 19.000 -0.030 0.000 1.072 114 A HN 0.485 nan 8.150 nan 0.000 0.413 115 I N -0.495 120.030 120.570 -0.074 0.000 2.509 115 I HA 0.712 4.882 4.170 0.001 0.000 0.293 115 I C 0.439 176.509 176.117 -0.079 0.000 1.020 115 I CA -0.405 60.854 61.300 -0.068 0.000 1.088 115 I CB 1.784 39.743 38.000 -0.068 0.000 1.267 115 I HN 0.726 nan 8.210 nan 0.000 0.430 116 A N 7.712 130.503 122.820 -0.048 0.000 2.371 116 A HA 0.494 4.814 4.320 0.001 0.000 0.257 116 A C -2.013 175.563 177.584 -0.014 0.000 1.089 116 A CA -1.262 50.753 52.037 -0.036 0.000 0.794 116 A CB -0.014 18.976 19.000 -0.017 0.000 1.029 116 A HN 0.670 nan 8.150 nan 0.000 0.488 117 P HA -0.209 nan 4.420 nan 0.000 0.216 117 P C 1.097 178.453 177.300 0.092 0.000 1.150 117 P CA 1.642 64.806 63.100 0.107 0.000 0.843 117 P CB 0.126 31.906 31.700 0.134 0.000 0.787 118 E N -0.851 119.378 120.200 0.048 0.000 2.268 118 E HA -0.131 4.219 4.350 0.001 0.000 0.195 118 E C 0.815 177.437 176.600 0.037 0.000 0.995 118 E CA 0.899 57.321 56.400 0.038 0.000 0.836 118 E CB -1.078 28.636 29.700 0.023 0.000 0.763 118 E HN 0.394 nan 8.360 nan 0.000 0.491 119 N N 1.084 119.804 118.700 0.033 0.000 2.314 119 N HA 0.088 4.829 4.740 0.001 0.000 0.200 119 N C -0.446 175.090 175.510 0.043 0.000 1.135 119 N CA 0.101 53.167 53.050 0.027 0.000 0.835 119 N CB 1.256 39.749 38.487 0.010 0.000 0.989 119 N HN -0.027 nan 8.380 nan 0.000 0.478 120 V N 0.803 120.762 119.914 0.076 0.000 2.555 120 V HA 0.666 4.786 4.120 0.001 0.000 0.302 120 V C -0.134 176.033 176.094 0.122 0.000 1.038 120 V CA -1.060 61.310 62.300 0.118 0.000 0.887 120 V CB 1.715 33.666 31.823 0.214 0.000 0.991 120 V HN 0.091 nan 8.190 nan 0.000 0.434 121 A N 4.106 126.996 122.820 0.116 0.000 2.337 121 A HA 0.830 5.150 4.320 0.001 0.000 0.329 121 A C -1.554 176.126 177.584 0.160 0.000 1.146 121 A CA -0.529 51.579 52.037 0.118 0.000 0.800 121 A CB 1.080 20.125 19.000 0.075 0.000 1.220 121 A HN 0.867 nan 8.150 nan 0.000 0.472 122 Y N 1.733 122.054 120.300 0.035 0.000 2.391 122 Y HA 0.531 5.081 4.550 0.001 0.000 0.341 122 Y C -0.985 174.942 175.900 0.045 0.000 0.965 122 Y CA -0.622 57.493 58.100 0.025 0.000 1.067 122 Y CB 2.100 40.536 38.460 -0.040 0.000 1.199 122 Y HN 0.444 nan 8.280 nan 0.000 0.450 123 V N 6.536 126.349 119.914 -0.169 0.000 2.293 123 V HA 0.635 4.756 4.120 0.001 0.000 0.275 123 V C 0.334 176.413 176.094 -0.025 0.000 1.021 123 V CA -0.186 62.101 62.300 -0.022 0.000 0.815 123 V CB 0.590 32.390 31.823 -0.038 0.000 1.025 123 V HN 0.940 nan 8.190 nan 0.000 0.448 124 G N 2.528 111.466 108.800 0.230 0.000 2.667 124 G HA2 0.638 4.598 3.960 0.001 0.000 0.310 124 G HA3 0.638 4.598 3.960 0.001 0.000 0.310 124 G C 0.019 175.014 174.900 0.159 0.000 1.259 124 G CA 0.118 45.385 45.100 0.279 0.000 1.019 124 G HN 0.613 nan 8.290 nan 0.000 0.496 125 D N -2.048 118.435 120.400 0.140 0.000 2.401 125 D HA 0.104 4.745 4.640 0.001 0.000 0.269 125 D C -0.644 175.716 176.300 0.100 0.000 1.117 125 D CA 0.092 54.150 54.000 0.096 0.000 0.829 125 D CB 0.991 41.833 40.800 0.070 0.000 1.350 125 D HN 0.233 nan 8.370 nan 0.000 0.529 126 D N -0.074 120.383 120.400 0.096 0.000 2.559 126 D HA 0.340 4.980 4.640 0.001 0.000 0.250 126 D C 1.412 177.731 176.300 0.032 0.000 1.135 126 D CA -0.654 53.376 54.000 0.050 0.000 0.955 126 D CB 2.280 43.092 40.800 0.020 0.000 1.442 126 D HN -0.161 nan 8.370 nan 0.000 0.471 127 L N 1.077 122.268 121.223 -0.054 0.000 2.265 127 L HA -0.079 4.261 4.340 0.001 0.000 0.215 127 L C 2.234 179.124 176.870 0.034 0.000 1.117 127 L CA 0.539 55.364 54.840 -0.024 0.000 0.782 127 L CB -0.246 41.744 42.059 -0.115 0.000 0.914 127 L HN 0.418 nan 8.230 nan 0.000 0.441 128 I N -0.124 120.455 120.570 0.014 0.000 2.756 128 I HA -0.235 3.935 4.170 0.001 0.000 0.262 128 I C 1.704 177.826 176.117 0.009 0.000 1.225 128 I CA 1.429 62.738 61.300 0.014 0.000 1.472 128 I CB -0.231 37.779 38.000 0.016 0.000 1.094 128 I HN 0.206 nan 8.210 nan 0.000 0.454 129 D N -0.839 119.586 120.400 0.042 0.000 2.346 129 D HA -0.150 4.490 4.640 0.001 0.000 0.206 129 D C 1.723 177.941 176.300 -0.136 0.000 1.001 129 D CA 0.339 54.322 54.000 -0.028 0.000 0.871 129 D CB -0.303 40.611 40.800 0.189 0.000 0.943 129 D HN 0.560 nan 8.370 nan 0.000 0.518 130 W N 2.332 123.524 121.300 -0.179 0.000 2.358 130 W HA -0.105 4.555 4.660 0.000 0.000 0.303 130 W C -1.260 175.124 176.519 -0.226 0.000 1.208 130 W CA 0.852 58.091 57.345 -0.177 0.000 1.274 130 W CB -0.885 28.512 29.460 -0.106 0.000 1.138 130 W HN -0.004 nan 8.180 nan 0.000 0.515 131 P HA -0.222 nan 4.420 nan 0.000 0.216 131 P C 1.736 178.665 177.300 -0.620 0.000 1.150 131 P CA 2.141 64.959 63.100 -0.471 0.000 0.843 131 P CB -0.262 31.287 31.700 -0.252 0.000 0.787 132 V N -1.448 118.052 119.914 -0.690 0.000 2.407 132 V HA -0.178 3.943 4.120 0.001 0.000 0.245 132 V C 2.372 177.892 176.094 -0.957 0.000 1.041 132 V CA 1.663 63.383 62.300 -0.966 0.000 1.040 132 V CB -1.143 30.007 31.823 -1.121 0.000 0.671 132 V HN 0.070 nan 8.190 nan 0.000 0.455 133 M N -0.229 118.866 119.600 -0.842 0.000 2.267 133 M HA -0.219 4.261 4.480 0.001 0.000 0.263 133 M C 2.136 178.018 176.300 -0.697 0.000 1.063 133 M CA 1.663 56.623 55.300 -0.567 0.000 1.090 133 M CB -0.399 32.091 32.600 -0.182 0.000 1.392 133 M HN 0.365 nan 8.290 nan 0.000 0.422 134 E N 0.430 119.962 120.200 -1.114 0.000 2.338 134 E HA -0.154 4.196 4.350 0.001 0.000 0.197 134 E C 1.455 177.762 176.600 -0.489 0.000 1.007 134 E CA 0.895 56.679 56.400 -1.027 0.000 0.849 134 E CB 0.269 29.275 29.700 -1.157 0.000 0.774 134 E HN 0.467 nan 8.360 nan 0.000 0.506 135 K N -0.086 120.053 120.400 -0.435 0.000 2.370 135 K HA 0.078 4.399 4.320 0.001 0.000 0.194 135 K C 0.702 177.246 176.600 -0.093 0.000 1.070 135 K CA 0.243 56.399 56.287 -0.220 0.000 0.998 135 K CB 1.062 33.459 32.500 -0.171 0.000 0.911 135 K HN 0.004 nan 8.250 nan 0.000 0.533 136 V N -1.375 118.454 119.914 -0.142 0.000 3.264 136 V HA 0.285 4.406 4.120 0.001 0.000 0.304 136 V C 1.332 177.439 176.094 0.021 0.000 1.086 136 V CA 0.012 62.315 62.300 0.005 0.000 1.090 136 V CB 1.011 32.842 31.823 0.013 0.000 1.112 136 V HN 0.206 nan 8.190 nan 0.000 0.472 137 G N 1.005 109.839 108.800 0.056 0.000 2.421 137 G HA2 0.067 4.028 3.960 0.001 0.000 0.217 137 G HA3 0.067 4.028 3.960 0.001 0.000 0.217 137 G C 0.317 175.247 174.900 0.050 0.000 1.143 137 G CA 0.981 46.109 45.100 0.046 0.000 0.784 137 G HN 0.840 nan 8.290 nan 0.000 0.541 138 L N 1.705 122.968 121.223 0.065 0.000 2.471 138 L HA 0.508 4.848 4.340 0.001 0.000 0.263 138 L C -0.128 176.810 176.870 0.113 0.000 0.985 138 L CA -0.788 54.100 54.840 0.081 0.000 0.868 138 L CB 1.764 43.861 42.059 0.063 0.000 1.203 138 L HN 0.034 nan 8.230 nan 0.000 0.429 139 S N 3.612 119.388 115.700 0.128 0.000 2.489 139 S HA 0.804 5.275 4.470 0.001 0.000 0.277 139 S C -0.315 174.407 174.600 0.203 0.000 1.230 139 S CA -0.629 57.673 58.200 0.170 0.000 1.053 139 S CB 1.424 64.734 63.200 0.183 0.000 0.955 139 S HN 0.377 nan 8.310 nan 0.000 0.488 140 V N 2.247 122.289 119.914 0.212 0.000 2.540 140 V HA 0.804 4.924 4.120 0.001 0.000 0.302 140 V C 0.116 176.300 176.094 0.150 0.000 1.035 140 V CA -0.727 61.686 62.300 0.190 0.000 0.873 140 V CB 1.549 33.493 31.823 0.202 0.000 0.992 140 V HN 1.182 nan 8.190 nan 0.000 0.428 141 A N 3.986 126.853 122.820 0.078 0.000 2.330 141 A HA 0.848 5.169 4.320 0.001 0.000 0.327 141 A C -0.181 177.392 177.584 -0.018 0.000 1.155 141 A CA -0.596 51.468 52.037 0.045 0.000 0.803 141 A CB 1.526 20.540 19.000 0.024 0.000 1.208 141 A HN 1.345 nan 8.150 nan 0.000 0.477 142 V N 0.435 120.348 119.914 -0.001 0.000 3.096 142 V HA 0.460 4.580 4.120 0.001 0.000 0.306 142 V C 1.483 177.546 176.094 -0.051 0.000 1.088 142 V CA 0.334 62.618 62.300 -0.027 0.000 1.129 142 V CB 0.153 31.975 31.823 -0.001 0.000 1.014 142 V HN 1.489 nan 8.190 nan 0.000 0.486 143 A N 2.199 124.981 122.820 -0.064 0.000 1.986 143 A HA -0.166 4.154 4.320 0.001 0.000 0.220 143 A C 1.418 178.974 177.584 -0.048 0.000 1.171 143 A CA 1.945 53.942 52.037 -0.067 0.000 0.640 143 A CB -0.808 18.161 19.000 -0.052 0.000 0.811 143 A HN 1.212 nan 8.150 nan 0.000 0.451 144 D N -1.108 119.274 120.400 -0.031 0.000 2.643 144 D HA 0.508 5.149 4.640 0.001 0.000 0.244 144 D C 0.325 176.617 176.300 -0.013 0.000 1.257 144 D CA 0.239 54.224 54.000 -0.026 0.000 0.831 144 D CB -0.683 40.105 40.800 -0.019 0.000 1.043 144 D HN 0.369 nan 8.370 nan 0.000 0.488 145 A N 0.463 123.279 122.820 -0.007 0.000 2.386 145 A HA 0.100 4.420 4.320 0.001 0.000 0.246 145 A C 0.444 178.045 177.584 0.029 0.000 1.089 145 A CA -0.337 51.716 52.037 0.027 0.000 0.790 145 A CB -0.066 18.953 19.000 0.032 0.000 1.042 145 A HN 0.518 nan 8.150 nan 0.000 0.497 146 H N 1.184 120.242 119.070 -0.021 0.000 3.094 146 H HA 0.004 4.561 4.556 0.001 0.000 0.320 146 H C -1.551 173.748 175.328 -0.048 0.000 1.000 146 H CA -0.680 55.349 56.048 -0.031 0.000 1.413 146 H CB 0.688 30.435 29.762 -0.026 0.000 1.405 146 H HN 0.247 nan 8.280 nan 0.000 0.586 147 P HA -0.198 nan 4.420 nan 0.000 0.218 147 P C 1.651 178.894 177.300 -0.096 0.000 1.150 147 P CA 1.248 64.211 63.100 -0.227 0.000 0.841 147 P CB 0.153 31.669 31.700 -0.305 0.000 0.784 148 L N -2.415 118.840 121.223 0.052 0.000 2.313 148 L HA -0.066 4.274 4.340 0.001 0.000 0.214 148 L C 2.206 179.039 176.870 -0.061 0.000 1.119 148 L CA 0.507 55.376 54.840 0.048 0.000 0.809 148 L CB -0.483 41.658 42.059 0.138 0.000 0.933 148 L HN -0.006 nan 8.230 nan 0.000 0.449 149 L N -0.413 120.802 121.223 -0.012 0.000 2.209 149 L HA -0.028 4.312 4.340 0.001 0.000 0.207 149 L C 2.207 179.007 176.870 -0.118 0.000 1.094 149 L CA 1.238 56.018 54.840 -0.100 0.000 0.790 149 L CB -0.061 42.002 42.059 0.007 0.000 0.932 149 L HN 0.060 nan 8.230 nan 0.000 0.447 150 I N 0.988 121.512 120.570 -0.078 0.000 2.113 150 I HA -0.245 3.926 4.170 0.001 0.000 0.242 150 I C -0.386 175.673 176.117 -0.096 0.000 1.064 150 I CA 1.607 62.860 61.300 -0.078 0.000 1.320 150 I CB -1.721 36.234 38.000 -0.075 0.000 1.028 150 I HN 0.301 nan 8.210 nan 0.000 0.406 151 P HA -0.050 nan 4.420 nan 0.000 0.241 151 P C 1.198 178.415 177.300 -0.137 0.000 1.191 151 P CA 1.089 64.125 63.100 -0.106 0.000 0.771 151 P CB -0.056 31.584 31.700 -0.101 0.000 0.929 152 R N -0.253 120.103 120.500 -0.240 0.000 2.200 152 R HA 0.245 4.586 4.340 0.001 0.000 0.208 152 R C 1.157 177.399 176.300 -0.097 0.000 1.033 152 R CA 0.139 56.005 56.100 -0.391 0.000 1.000 152 R CB -0.077 29.569 30.300 -1.090 0.000 0.906 152 R HN 0.129 nan 8.270 nan 0.000 0.462 153 A N 1.098 123.917 122.820 -0.001 0.000 2.322 153 A HA 0.103 4.424 4.320 0.001 0.000 0.269 153 A C 0.164 177.823 177.584 0.125 0.000 1.094 153 A CA -0.548 51.573 52.037 0.140 0.000 0.807 153 A CB 0.519 19.586 19.000 0.111 0.000 1.047 153 A HN 0.014 nan 8.150 nan 0.000 0.487 154 D N -0.894 119.606 120.400 0.167 0.000 2.144 154 D HA -0.037 4.603 4.640 0.001 0.000 0.200 154 D C -0.327 176.095 176.300 0.204 0.000 0.978 154 D CA 2.048 56.142 54.000 0.157 0.000 0.833 154 D CB 0.006 40.896 40.800 0.149 0.000 0.961 154 D HN 0.515 nan 8.370 nan 0.000 0.470 155 Y N 0.228 120.558 120.300 0.050 0.000 2.421 155 Y HA 0.381 4.932 4.550 0.001 0.000 0.339 155 Y C -1.349 174.566 175.900 0.024 0.000 0.996 155 Y CA -0.991 57.128 58.100 0.030 0.000 1.046 155 Y CB 1.550 40.024 38.460 0.023 0.000 1.226 155 Y HN -0.395 nan 8.280 nan 0.000 0.445 156 V N 5.616 125.155 119.914 -0.624 0.000 2.398 156 V HA 0.353 4.474 4.120 0.001 0.000 0.286 156 V C 0.136 175.677 176.094 -0.923 0.000 1.026 156 V CA -0.579 61.396 62.300 -0.542 0.000 0.868 156 V CB 1.428 33.083 31.823 -0.280 0.000 0.982 156 V HN 0.897 nan 8.190 nan 0.000 0.443 157 T N 2.527 116.729 114.554 -0.587 0.000 2.860 157 T HA 0.261 4.611 4.350 0.001 0.000 0.299 157 T C 0.978 175.537 174.700 -0.234 0.000 1.045 157 T CA -0.254 61.609 62.100 -0.396 0.000 1.071 157 T CB 1.156 69.933 68.868 -0.151 0.000 0.985 157 T HN 0.510 nan 8.240 nan 0.000 0.537 158 R N 0.383 120.810 120.500 -0.122 0.000 2.100 158 R HA 0.281 4.622 4.340 0.001 0.000 0.220 158 R C 0.655 176.956 176.300 0.001 0.000 1.091 158 R CA 0.542 56.630 56.100 -0.021 0.000 0.986 158 R CB -0.170 30.188 30.300 0.096 0.000 0.888 158 R HN 0.612 nan 8.270 nan 0.000 0.444 159 I N 1.070 121.638 120.570 -0.003 0.000 2.519 159 I HA 0.248 4.419 4.170 0.001 0.000 0.287 159 I C 0.699 176.813 176.117 -0.005 0.000 1.047 159 I CA -1.120 60.194 61.300 0.022 0.000 1.381 159 I CB 0.640 38.673 38.000 0.055 0.000 1.417 159 I HN 0.086 nan 8.210 nan 0.000 0.540 160 A N 4.381 127.205 122.820 0.007 0.000 2.296 160 A HA 0.562 4.883 4.320 0.001 0.000 0.264 160 A C 0.784 178.373 177.584 0.008 0.000 1.097 160 A CA -0.096 51.941 52.037 0.000 0.000 0.811 160 A CB -0.124 18.878 19.000 0.003 0.000 1.072 160 A HN 0.904 nan 8.150 nan 0.000 0.495 161 G N -1.151 107.653 108.800 0.006 0.000 2.305 161 G HA2 0.495 4.456 3.960 0.001 0.000 0.243 161 G HA3 0.495 4.456 3.960 0.001 0.000 0.243 161 G C 1.192 176.102 174.900 0.017 0.000 1.288 161 G CA 0.554 45.662 45.100 0.013 0.000 0.901 161 G HN 2.301 nan 8.290 nan 0.000 0.516 162 G N 2.104 110.921 108.800 0.028 0.000 2.162 162 G HA2 -0.280 3.680 3.960 0.001 0.000 0.260 162 G HA3 -0.280 3.680 3.960 0.001 0.000 0.260 162 G C 1.244 176.168 174.900 0.041 0.000 0.976 162 G CA 0.622 45.741 45.100 0.031 0.000 0.655 162 G HN 0.722 nan 8.290 nan 0.000 0.533 163 R N -0.460 120.065 120.500 0.042 0.000 2.373 163 R HA 0.391 4.731 4.340 0.001 0.000 0.221 163 R C 1.649 177.987 176.300 0.063 0.000 0.893 163 R CA 0.964 57.092 56.100 0.047 0.000 1.049 163 R CB 0.984 31.307 30.300 0.038 0.000 1.119 163 R HN 1.212 nan 8.270 nan 0.000 0.535 164 G N 0.019 108.858 108.800 0.065 0.000 2.456 164 G HA2 -0.129 3.832 3.960 0.001 0.000 0.208 164 G HA3 -0.129 3.832 3.960 0.001 0.000 0.208 164 G C 0.765 175.694 174.900 0.048 0.000 1.004 164 G CA 0.066 45.215 45.100 0.081 0.000 0.791 164 G HN 0.245 nan 8.290 nan 0.000 0.537 165 A N 0.003 122.836 122.820 0.023 0.000 1.930 165 A HA 0.314 4.634 4.320 0.001 0.000 0.217 165 A C 2.471 180.050 177.584 -0.009 0.000 1.175 165 A CA 2.371 54.399 52.037 -0.015 0.000 0.627 165 A CB -0.302 18.694 19.000 -0.006 0.000 0.815 165 A HN 0.944 nan 8.150 nan 0.000 0.443 166 V N 0.049 119.978 119.914 0.025 0.000 2.427 166 V HA -0.198 3.922 4.120 0.001 0.000 0.248 166 V C 2.641 178.759 176.094 0.040 0.000 1.051 166 V CA 2.201 64.521 62.300 0.033 0.000 1.048 166 V CB -0.772 31.082 31.823 0.051 0.000 0.666 166 V HN 0.658 nan 8.190 nan 0.000 0.456 167 R N 1.020 121.558 120.500 0.063 0.000 2.081 167 R HA -0.203 4.137 4.340 0.001 0.000 0.235 167 R C 2.194 178.536 176.300 0.068 0.000 1.131 167 R CA 2.215 58.376 56.100 0.102 0.000 0.960 167 R CB -0.671 29.718 30.300 0.149 0.000 0.856 167 R HN 0.644 nan 8.270 nan 0.000 0.436 168 E N -0.561 119.593 120.200 -0.076 0.000 2.058 168 E HA -0.172 4.178 4.350 0.001 0.000 0.194 168 E C 1.720 178.215 176.600 -0.175 0.000 0.997 168 E CA 1.858 58.004 56.400 -0.423 0.000 0.801 168 E CB 0.020 29.278 29.700 -0.737 0.000 0.746 168 E HN 0.241 nan 8.360 nan 0.000 0.450 169 V N 0.494 120.373 119.914 -0.057 0.000 2.295 169 V HA -0.329 3.792 4.120 0.001 0.000 0.246 169 V C 2.587 178.679 176.094 -0.003 0.000 1.049 169 V CA 1.682 63.976 62.300 -0.009 0.000 1.024 169 V CB -0.560 31.282 31.823 0.031 0.000 0.648 169 V HN 0.546 nan 8.190 nan 0.000 0.447 170 C N 0.224 119.539 119.300 0.024 0.000 2.413 170 C HA -0.182 4.278 4.460 0.001 0.000 0.276 170 C C 2.541 177.566 174.990 0.059 0.000 1.248 170 C CA 0.972 60.016 59.018 0.044 0.000 1.742 170 C CB -1.122 26.657 27.740 0.065 0.000 2.017 170 C HN 0.604 nan 8.230 nan 0.000 0.481 171 D N 0.413 120.869 120.400 0.094 0.000 2.144 171 D HA -0.109 4.531 4.640 0.001 0.000 0.199 171 D C 1.926 178.274 176.300 0.081 0.000 0.984 171 D CA 0.958 55.039 54.000 0.135 0.000 0.834 171 D CB -0.483 40.487 40.800 0.284 0.000 0.955 171 D HN 0.380 nan 8.370 nan 0.000 0.465 172 L N 0.657 121.894 121.223 0.022 0.000 2.056 172 L HA -0.085 4.256 4.340 0.001 0.000 0.207 172 L C 2.245 179.090 176.870 -0.042 0.000 1.078 172 L CA 1.181 55.993 54.840 -0.048 0.000 0.749 172 L CB -0.317 41.631 42.059 -0.186 0.000 0.901 172 L HN -0.025 nan 8.230 nan 0.000 0.433 173 L N -1.393 119.815 121.223 -0.025 0.000 2.093 173 L HA -0.208 4.132 4.340 0.001 0.000 0.208 173 L C 2.435 179.305 176.870 0.001 0.000 1.085 173 L CA 1.105 55.937 54.840 -0.014 0.000 0.755 173 L CB -0.598 41.459 42.059 -0.003 0.000 0.904 173 L HN 0.283 nan 8.230 nan 0.000 0.435 174 L N -0.776 120.456 121.223 0.016 0.000 2.109 174 L HA -0.187 4.153 4.340 0.001 0.000 0.207 174 L C 2.491 179.374 176.870 0.021 0.000 1.086 174 L CA 0.583 55.437 54.840 0.023 0.000 0.760 174 L CB -0.307 41.776 42.059 0.039 0.000 0.910 174 L HN 0.221 nan 8.230 nan 0.000 0.437 175 L N 0.060 121.297 121.223 0.023 0.000 2.056 175 L HA -0.085 4.256 4.340 0.001 0.000 0.207 175 L C 2.593 179.467 176.870 0.007 0.000 1.078 175 L CA 1.852 56.704 54.840 0.019 0.000 0.749 175 L CB -0.578 41.496 42.059 0.026 0.000 0.901 175 L HN 0.133 nan 8.230 nan 0.000 0.433 176 A N -1.317 121.501 122.820 -0.004 0.000 1.969 176 A HA -0.193 4.127 4.320 0.001 0.000 0.218 176 A C 2.040 179.623 177.584 -0.002 0.000 1.169 176 A CA 1.557 53.589 52.037 -0.009 0.000 0.635 176 A CB -0.419 18.569 19.000 -0.021 0.000 0.810 176 A HN 0.660 nan 8.150 nan 0.000 0.445 177 Q N -1.365 118.436 119.800 0.001 0.000 2.246 177 Q HA 0.309 4.649 4.340 0.001 0.000 0.202 177 Q C 0.795 176.798 176.000 0.006 0.000 0.883 177 Q CA 0.176 55.981 55.803 0.003 0.000 0.952 177 Q CB 0.287 29.027 28.738 0.003 0.000 1.078 177 Q HN 0.769 nan 8.270 nan 0.000 0.493 178 G N 1.891 110.696 108.800 0.007 0.000 2.305 178 G HA2 -0.329 3.631 3.960 0.001 0.000 0.287 178 G HA3 -0.329 3.631 3.960 0.001 0.000 0.287 178 G C 0.507 175.414 174.900 0.011 0.000 1.036 178 G CA 0.862 45.968 45.100 0.009 0.000 0.887 178 G HN 0.359 nan 8.290 nan 0.000 0.505 179 K N -1.330 119.078 120.400 0.014 0.000 2.412 179 K HA 0.339 4.659 4.320 0.001 0.000 0.202 179 K C 2.194 178.808 176.600 0.023 0.000 1.102 179 K CA 0.072 56.368 56.287 0.015 0.000 1.027 179 K CB 0.251 32.757 32.500 0.011 0.000 0.931 179 K HN 0.235 nan 8.250 nan 0.000 0.557 180 L N 2.121 123.362 121.223 0.030 0.000 2.042 180 L HA -0.188 4.152 4.340 0.001 0.000 0.210 180 L C 1.125 178.022 176.870 0.046 0.000 1.076 180 L CA 2.034 56.902 54.840 0.045 0.000 0.749 180 L CB -0.222 41.866 42.059 0.049 0.000 0.893 180 L HN 0.077 nan 8.230 nan 0.000 0.432 181 D N -0.518 119.902 120.400 0.033 0.000 2.178 181 D HA -0.127 4.513 4.640 0.001 0.000 0.201 181 D C 1.649 177.968 176.300 0.031 0.000 0.980 181 D CA 1.091 55.109 54.000 0.030 0.000 0.842 181 D CB 0.052 40.864 40.800 0.021 0.000 0.948 181 D HN 0.424 nan 8.370 nan 0.000 0.472 182 E N -0.426 119.790 120.200 0.027 0.000 2.583 182 E HA 0.288 4.638 4.350 0.001 0.000 0.213 182 E C 0.047 176.659 176.600 0.020 0.000 0.989 182 E CA -0.155 56.258 56.400 0.023 0.000 0.991 182 E CB 0.711 30.420 29.700 0.014 0.000 1.040 182 E HN 0.088 nan 8.360 nan 0.000 0.481 183 A N 1.604 124.440 122.820 0.028 0.000 2.425 183 A HA 0.300 4.621 4.320 0.001 0.000 0.249 183 A C 0.283 177.870 177.584 0.006 0.000 1.084 183 A CA 0.136 52.182 52.037 0.014 0.000 0.781 183 A CB 0.523 19.538 19.000 0.026 0.000 1.019 183 A HN -0.164 nan 8.150 nan 0.000 0.490 184 K N 0.843 121.210 120.400 -0.055 0.000 2.378 184 K HA 0.665 4.986 4.320 0.001 0.000 0.252 184 K C -0.080 176.351 176.600 -0.281 0.000 0.931 184 K CA -0.136 56.088 56.287 -0.106 0.000 0.794 184 K CB 2.240 34.706 32.500 -0.057 0.000 1.181 184 K HN 0.992 nan 8.250 nan 0.000 0.425 185 G N 1.218 109.678 108.800 -0.567 0.000 2.788 185 G HA2 0.552 4.512 3.960 0.001 0.000 0.293 185 G HA3 0.552 4.512 3.960 0.001 0.000 0.293 185 G C -1.569 172.970 174.900 -0.603 0.000 1.392 185 G CA -0.440 44.159 45.100 -0.835 0.000 0.810 185 G HN 0.315 nan 8.290 nan 0.000 0.508 186 Q N -0.364 119.232 119.800 -0.340 0.000 2.337 186 Q HA 0.566 4.907 4.340 0.001 0.000 0.270 186 Q C -0.257 175.871 176.000 0.214 0.000 1.043 186 Q CA -0.536 55.279 55.803 0.020 0.000 0.794 186 Q CB 2.158 30.892 28.738 -0.006 0.000 1.281 186 Q HN 0.463 nan 8.270 nan 0.000 0.446 187 S N 3.591 119.482 115.700 0.319 0.000 3.517 187 S HA 0.388 4.859 4.470 0.001 0.000 0.284 187 S C -0.214 174.458 174.600 0.121 0.000 1.260 187 S CA -0.207 58.132 58.200 0.232 0.000 0.975 187 S CB -1.135 62.147 63.200 0.137 0.000 1.540 187 S HN 0.499 nan 8.310 nan 0.000 0.506 188 I N 0.000 120.631 120.570 0.101 0.000 2.984 188 I HA 0.000 4.170 4.170 0.001 0.000 0.288 188 I CA 0.000 61.333 61.300 0.054 0.000 1.566 188 I CB 0.000 38.016 38.000 0.026 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494