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 2r8y_1_J 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 0.000 176.890 176.870 0.033 0.000 1.165 8 L CA 0.000 54.854 54.840 0.024 0.000 0.813 8 L CB 0.000 42.072 42.059 0.022 0.000 0.961 9 A N 1.542 124.380 122.820 0.029 0.000 2.401 9 A HA 0.657 4.977 4.320 0.000 0.000 0.259 9 A C 0.532 178.139 177.584 0.039 0.000 1.103 9 A CA 0.639 52.697 52.037 0.034 0.000 0.789 9 A CB -0.200 18.814 19.000 0.023 0.000 1.035 9 A HN 2.246 nan 8.150 nan 0.000 0.491 10 T N -1.703 112.886 114.554 0.059 0.000 2.887 10 T HA 0.334 4.684 4.350 0.000 0.000 0.292 10 T C 0.959 175.684 174.700 0.042 0.000 1.087 10 T CA -0.033 62.110 62.100 0.072 0.000 1.009 10 T CB 0.672 69.623 68.868 0.138 0.000 1.203 10 T HN 1.449 nan 8.240 nan 0.000 0.518 11 C N -0.087 119.197 119.300 -0.025 0.000 2.466 11 C HA 0.219 4.679 4.460 0.000 0.000 0.283 11 C C 1.370 176.158 174.990 -0.338 0.000 1.472 11 C CA -0.129 58.769 59.018 -0.201 0.000 1.765 11 C CB -2.427 25.128 27.740 -0.309 0.000 1.724 11 C HN 0.798 nan 8.230 nan 0.000 0.560 12 Y N 1.593 121.925 120.300 0.053 0.000 2.481 12 Y HA 0.495 5.045 4.550 0.000 0.000 0.247 12 Y C 1.460 177.401 175.900 0.070 0.000 1.151 12 Y CA 0.596 58.736 58.100 0.066 0.000 1.238 12 Y CB 0.108 38.630 38.460 0.102 0.000 1.179 12 Y HN 0.596 nan 8.280 nan 0.000 0.524 13 G N 0.030 108.936 108.800 0.177 0.000 2.362 13 G HA2 -0.016 3.944 3.960 0.000 0.000 0.656 13 G HA3 -0.016 3.944 3.960 0.000 0.000 0.656 13 G C -3.220 171.761 174.900 0.135 0.000 1.376 13 G CA -1.614 43.565 45.100 0.132 0.000 0.971 13 G HN -0.235 nan 8.290 nan 0.000 0.636 14 P HA 0.392 nan 4.420 nan 0.000 0.267 14 P C 0.383 177.754 177.300 0.119 0.000 1.200 14 P CA 0.025 63.177 63.100 0.087 0.000 0.772 14 P CB 1.048 32.787 31.700 0.065 0.000 0.855 15 V N -0.477 119.493 119.914 0.093 0.000 2.960 15 V HA 0.726 4.846 4.120 0.000 0.000 0.315 15 V C 0.006 176.138 176.094 0.064 0.000 1.087 15 V CA -1.075 61.284 62.300 0.099 0.000 0.982 15 V CB 1.649 33.486 31.823 0.024 0.000 1.039 15 V HN 0.586 nan 8.190 nan 0.000 0.437 16 S N 2.040 117.782 115.700 0.071 0.000 2.585 16 S HA 0.529 5.000 4.470 0.000 0.000 0.273 16 S C 1.391 176.009 174.600 0.030 0.000 1.339 16 S CA 0.110 58.341 58.200 0.051 0.000 1.028 16 S CB 1.188 64.424 63.200 0.059 0.000 0.906 16 S HN 1.986 nan 8.310 nan 0.000 0.528 17 A N 1.466 124.301 122.820 0.025 0.000 1.940 17 A HA -0.130 4.191 4.320 0.000 0.000 0.219 17 A C 1.821 179.413 177.584 0.015 0.000 1.176 17 A CA 2.040 54.087 52.037 0.016 0.000 0.631 17 A CB -1.260 17.749 19.000 0.016 0.000 0.814 17 A HN 0.984 nan 8.150 nan 0.000 0.446 18 D N -0.691 119.723 120.400 0.022 0.000 2.144 18 D HA -0.094 4.546 4.640 0.000 0.000 0.200 18 D C 1.774 178.087 176.300 0.021 0.000 0.978 18 D CA 1.336 55.351 54.000 0.024 0.000 0.833 18 D CB -0.083 40.737 40.800 0.032 0.000 0.961 18 D HN 0.141 nan 8.370 nan 0.000 0.470 19 V N 0.303 120.231 119.914 0.023 0.000 2.358 19 V HA -0.215 3.905 4.120 0.000 0.000 0.246 19 V C 2.418 178.488 176.094 -0.040 0.000 1.047 19 V CA 1.687 63.987 62.300 0.001 0.000 1.035 19 V CB -0.456 31.371 31.823 0.007 0.000 0.658 19 V HN 0.270 nan 8.190 nan 0.000 0.452 20 M N 0.518 120.098 119.600 -0.034 0.000 2.132 20 M HA -0.036 4.444 4.480 0.000 0.000 0.263 20 M C 2.047 178.335 176.300 -0.020 0.000 1.065 20 M CA 2.079 57.357 55.300 -0.038 0.000 1.122 20 M CB -0.674 31.913 32.600 -0.022 0.000 1.365 20 M HN 0.261 nan 8.290 nan 0.000 0.411 21 A N -0.355 122.461 122.820 -0.007 0.000 1.933 21 A HA -0.191 4.129 4.320 0.000 0.000 0.218 21 A C 2.166 179.751 177.584 0.002 0.000 1.175 21 A CA 1.906 53.943 52.037 0.000 0.000 0.628 21 A CB -0.610 18.394 19.000 0.007 0.000 0.814 21 A HN 0.562 nan 8.150 nan 0.000 0.444 22 K N -0.320 120.082 120.400 0.003 0.000 2.057 22 K HA -0.038 4.282 4.320 0.000 0.000 0.207 22 K C 2.268 178.869 176.600 0.001 0.000 1.049 22 K CA 1.146 57.438 56.287 0.009 0.000 0.931 22 K CB -0.316 32.196 32.500 0.019 0.000 0.714 22 K HN 0.429 nan 8.250 nan 0.000 0.440 23 A N 1.440 124.249 122.820 -0.017 0.000 1.972 23 A HA -0.195 4.125 4.320 0.000 0.000 0.219 23 A C 2.066 179.642 177.584 -0.013 0.000 1.169 23 A CA 1.325 53.346 52.037 -0.026 0.000 0.635 23 A CB -0.325 18.638 19.000 -0.062 0.000 0.810 23 A HN 0.240 nan 8.150 nan 0.000 0.446 24 E N 0.504 120.698 120.200 -0.010 0.000 2.153 24 E HA -0.194 4.156 4.350 0.000 0.000 0.194 24 E C 1.172 177.773 176.600 0.001 0.000 0.988 24 E CA 1.357 57.755 56.400 -0.004 0.000 0.811 24 E CB -0.263 29.435 29.700 -0.002 0.000 0.746 24 E HN 0.709 nan 8.360 nan 0.000 0.466 25 N N -0.341 118.361 118.700 0.004 0.000 2.461 25 N HA 0.010 4.750 4.740 0.000 0.000 0.188 25 N C -0.215 175.301 175.510 0.010 0.000 1.134 25 N CA -0.098 52.957 53.050 0.007 0.000 0.878 25 N CB 0.337 38.830 38.487 0.010 0.000 0.972 25 N HN 0.044 nan 8.380 nan 0.000 0.456 26 I N 1.296 121.872 120.570 0.010 0.000 2.379 26 I HA 0.077 4.248 4.170 0.000 0.000 0.290 26 I C 1.074 177.197 176.117 0.011 0.000 1.063 26 I CA 0.312 61.621 61.300 0.015 0.000 1.351 26 I CB 1.016 39.026 38.000 0.016 0.000 1.410 26 I HN 0.128 nan 8.210 nan 0.000 0.505 27 R N 4.346 124.852 120.500 0.011 0.000 2.282 27 R HA 0.269 4.609 4.340 0.000 0.000 0.195 27 R C -0.218 176.083 176.300 0.002 0.000 0.909 27 R CA -0.008 56.094 56.100 0.004 0.000 1.039 27 R CB 0.489 30.788 30.300 -0.002 0.000 1.015 27 R HN 0.428 nan 8.270 nan 0.000 0.513 28 L N 0.887 122.116 121.223 0.011 0.000 2.438 28 L HA 0.457 4.798 4.340 0.000 0.000 0.270 28 L C -1.669 175.221 176.870 0.033 0.000 0.972 28 L CA -0.995 53.852 54.840 0.011 0.000 0.831 28 L CB 1.949 44.008 42.059 -0.000 0.000 1.273 28 L HN -0.163 nan 8.230 nan 0.000 0.405 29 L N 6.411 127.648 121.223 0.024 0.000 2.294 29 L HA 0.630 4.970 4.340 0.000 0.000 0.283 29 L C -1.076 175.798 176.870 0.007 0.000 1.015 29 L CA -0.036 54.816 54.840 0.019 0.000 0.831 29 L CB 0.898 42.962 42.059 0.008 0.000 1.217 29 L HN 0.568 nan 8.230 nan 0.000 0.420 30 I N 6.041 126.609 120.570 -0.004 0.000 2.353 30 I HA 0.365 4.535 4.170 0.000 0.000 0.293 30 I C -0.583 175.335 176.117 -0.332 0.000 0.992 30 I CA -0.427 60.831 61.300 -0.070 0.000 1.268 30 I CB 1.124 39.175 38.000 0.086 0.000 1.387 30 I HN 0.454 nan 8.210 nan 0.000 0.478 31 L N 4.974 126.041 121.223 -0.262 0.000 2.346 31 L HA 0.465 4.805 4.340 0.000 0.000 0.276 31 L C -0.378 176.343 176.870 -0.249 0.000 1.006 31 L CA -0.810 53.859 54.840 -0.285 0.000 0.817 31 L CB 1.865 43.865 42.059 -0.099 0.000 1.272 31 L HN 0.512 nan 8.230 nan 0.000 0.421 32 D N 1.095 121.331 120.400 -0.273 0.000 2.358 32 D HA 0.246 4.886 4.640 0.000 0.000 0.244 32 D C 0.394 176.710 176.300 0.026 0.000 1.163 32 D CA -0.264 53.708 54.000 -0.047 0.000 0.945 32 D CB 1.758 42.582 40.800 0.040 0.000 1.152 32 D HN 0.175 nan 8.370 nan 0.000 0.451 33 V N 0.571 120.533 119.914 0.081 0.000 2.543 33 V HA 0.045 4.165 4.120 0.000 0.000 0.232 33 V C 0.209 176.354 176.094 0.084 0.000 1.087 33 V CA 0.614 62.989 62.300 0.124 0.000 1.113 33 V CB -0.312 31.610 31.823 0.165 0.000 0.779 33 V HN 0.592 nan 8.190 nan 0.000 0.495 34 D N 0.915 121.352 120.400 0.062 0.000 2.358 34 D HA 0.377 5.017 4.640 0.000 0.000 0.258 34 D C 1.046 177.365 176.300 0.031 0.000 1.223 34 D CA 1.313 55.329 54.000 0.028 0.000 0.886 34 D CB 0.907 41.720 40.800 0.023 0.000 1.120 34 D HN 0.603 nan 8.370 nan 0.000 0.482 35 G N 1.266 110.077 108.800 0.017 0.000 2.195 35 G HA2 -0.293 3.667 3.960 0.000 0.000 0.246 35 G HA3 -0.293 3.667 3.960 0.000 0.000 0.246 35 G C 0.816 175.735 174.900 0.032 0.000 0.984 35 G CA 0.275 45.389 45.100 0.023 0.000 0.633 35 G HN 0.469 nan 8.290 nan 0.000 0.525 36 V N -0.000 119.937 119.914 0.039 0.000 3.097 36 V HA 0.345 4.465 4.120 0.000 0.000 0.223 36 V C 2.430 178.557 176.094 0.056 0.000 1.199 36 V CA 1.206 63.529 62.300 0.039 0.000 1.260 36 V CB -0.376 31.463 31.823 0.026 0.000 1.155 36 V HN 0.186 nan 8.190 nan 0.000 0.509 37 L N 1.155 122.433 121.223 0.091 0.000 2.313 37 L HA 0.076 4.416 4.340 0.000 0.000 0.214 37 L C 1.205 178.149 176.870 0.123 0.000 1.119 37 L CA 0.963 55.904 54.840 0.169 0.000 0.809 37 L CB -0.067 42.177 42.059 0.308 0.000 0.933 37 L HN 0.539 nan 8.230 nan 0.000 0.449 38 S N -2.318 113.392 115.700 0.017 0.000 2.751 38 S HA 0.221 4.691 4.470 0.000 0.000 0.310 38 S C 0.153 174.743 174.600 -0.018 0.000 1.128 38 S CA -0.485 57.676 58.200 -0.065 0.000 0.931 38 S CB 1.447 64.541 63.200 -0.176 0.000 1.177 38 S HN 0.189 nan 8.310 nan 0.000 0.530 39 D N -1.079 119.310 120.400 -0.018 0.000 2.325 39 D HA 0.234 4.874 4.640 0.000 0.000 0.234 39 D C 1.311 177.602 176.300 -0.015 0.000 1.122 39 D CA 0.534 54.532 54.000 -0.005 0.000 0.850 39 D CB -0.607 40.196 40.800 0.006 0.000 0.921 39 D HN 1.302 nan 8.370 nan 0.000 0.513 40 G N 0.040 108.825 108.800 -0.024 0.000 2.175 40 G HA2 -0.253 3.707 3.960 0.000 0.000 0.244 40 G HA3 -0.253 3.707 3.960 0.000 0.000 0.244 40 G C 0.129 174.996 174.900 -0.054 0.000 0.982 40 G CA 0.165 45.250 45.100 -0.026 0.000 0.641 40 G HN 0.407 nan 8.290 nan 0.000 0.527 41 L N 1.372 122.549 121.223 -0.077 0.000 2.371 41 L HA 0.519 4.859 4.340 0.000 0.000 0.272 41 L C 0.345 177.121 176.870 -0.156 0.000 1.124 41 L CA -0.681 54.058 54.840 -0.168 0.000 0.816 41 L CB 0.878 42.782 42.059 -0.258 0.000 1.129 41 L HN -0.009 nan 8.230 nan 0.000 0.448 42 I N 3.070 123.509 120.570 -0.218 0.000 2.411 42 I HA 0.235 4.405 4.170 0.000 0.000 0.284 42 I C -0.573 175.426 176.117 -0.196 0.000 1.012 42 I CA -0.578 60.652 61.300 -0.117 0.000 1.119 42 I CB 1.042 39.007 38.000 -0.059 0.000 1.261 42 I HN 0.352 nan 8.210 nan 0.000 0.448 43 Y N 6.480 126.762 120.300 -0.030 0.000 2.365 43 Y HA 0.509 5.059 4.550 0.000 0.000 0.340 43 Y C 0.464 176.357 175.900 -0.012 0.000 1.016 43 Y CA -0.175 57.913 58.100 -0.021 0.000 1.196 43 Y CB 1.113 39.559 38.460 -0.023 0.000 1.167 43 Y HN 0.412 nan 8.280 nan 0.000 0.509 44 M N 2.746 122.406 119.600 0.100 0.000 2.395 44 M HA 0.626 5.106 4.480 0.000 0.000 0.307 44 M C 0.201 176.538 176.300 0.062 0.000 1.091 44 M CA -0.569 54.768 55.300 0.063 0.000 0.919 44 M CB 2.380 34.994 32.600 0.024 0.000 1.662 44 M HN 0.802 nan 8.290 nan 0.000 0.440 45 G N 0.440 109.271 108.800 0.051 0.000 2.644 45 G HA2 0.354 4.314 3.960 0.000 0.000 0.307 45 G HA3 0.354 4.314 3.960 0.000 0.000 0.307 45 G C 0.075 174.991 174.900 0.028 0.000 1.250 45 G CA -0.585 44.539 45.100 0.041 0.000 0.996 45 G HN 0.722 nan 8.290 nan 0.000 0.489 46 N N -0.448 118.265 118.700 0.023 0.000 2.459 46 N HA -0.065 4.675 4.740 0.000 0.000 0.181 46 N C 0.975 176.494 175.510 0.016 0.000 1.046 46 N CA 0.588 53.648 53.050 0.017 0.000 0.904 46 N CB 0.137 38.633 38.487 0.015 0.000 0.964 46 N HN 0.566 nan 8.380 nan 0.000 0.444 47 N N -0.496 118.214 118.700 0.017 0.000 2.273 47 N HA 0.196 4.936 4.740 0.000 0.000 0.231 47 N C 0.607 176.128 175.510 0.017 0.000 1.134 47 N CA 0.143 53.202 53.050 0.015 0.000 0.856 47 N CB 0.914 39.409 38.487 0.014 0.000 1.068 47 N HN 0.053 nan 8.380 nan 0.000 0.510 48 G N 1.181 109.992 108.800 0.020 0.000 2.162 48 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 48 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 48 G C -0.222 174.693 174.900 0.026 0.000 0.976 48 G CA -0.097 45.017 45.100 0.022 0.000 0.655 48 G HN 0.384 nan 8.290 nan 0.000 0.533 49 E N 0.536 120.753 120.200 0.028 0.000 2.442 49 E HA 0.447 4.797 4.350 0.000 0.000 0.262 49 E C 0.409 177.036 176.600 0.045 0.000 1.004 49 E CA 0.569 56.989 56.400 0.033 0.000 0.928 49 E CB 0.743 30.461 29.700 0.031 0.000 0.937 49 E HN 0.518 nan 8.360 nan 0.000 0.446 50 E N 2.546 122.775 120.200 0.049 0.000 2.275 50 E HA 0.407 4.757 4.350 0.000 0.000 0.270 50 E C -1.408 175.233 176.600 0.069 0.000 0.882 50 E CA -0.548 55.891 56.400 0.066 0.000 0.758 50 E CB 0.909 30.642 29.700 0.056 0.000 1.195 50 E HN 0.386 nan 8.360 nan 0.000 0.419 51 L N 2.928 124.211 121.223 0.100 0.000 2.323 51 L HA 0.658 4.998 4.340 0.000 0.000 0.265 51 L C -0.422 176.507 176.870 0.098 0.000 1.012 51 L CA -0.864 54.012 54.840 0.061 0.000 0.820 51 L CB 2.178 44.215 42.059 -0.038 0.000 1.334 51 L HN 0.397 nan 8.230 nan 0.000 0.427 52 K N 0.779 121.178 120.400 -0.002 0.000 2.523 52 K HA 0.779 5.099 4.320 0.000 0.000 0.257 52 K C -1.666 174.761 176.600 -0.288 0.000 0.932 52 K CA -0.616 55.600 56.287 -0.117 0.000 0.812 52 K CB 2.388 34.748 32.500 -0.233 0.000 1.326 52 K HN 0.673 nan 8.250 nan 0.000 0.433 53 A N 3.733 126.368 122.820 -0.309 0.000 2.276 53 A HA 0.688 5.009 4.320 0.000 0.000 0.316 53 A C -1.204 176.132 177.584 -0.413 0.000 1.229 53 A CA -0.496 51.388 52.037 -0.255 0.000 0.851 53 A CB 0.046 18.988 19.000 -0.096 0.000 1.165 53 A HN 0.541 nan 8.150 nan 0.000 0.513 54 F N 0.662 120.629 119.950 0.029 0.000 2.557 54 F HA 0.476 5.003 4.527 -0.000 0.000 0.336 54 F C 0.580 176.397 175.800 0.029 0.000 1.058 54 F CA -0.609 57.409 58.000 0.030 0.000 0.988 54 F CB 1.936 40.952 39.000 0.026 0.000 1.275 54 F HN 0.655 nan 8.300 nan 0.000 0.488 55 N N -0.377 118.470 118.700 0.245 0.000 2.392 55 N HA 0.355 5.095 4.740 0.000 0.000 0.283 55 N C 0.607 176.197 175.510 0.133 0.000 1.003 55 N CA -0.588 52.549 53.050 0.145 0.000 0.892 55 N CB 1.715 40.268 38.487 0.110 0.000 1.193 55 N HN 0.505 nan 8.380 nan 0.000 0.487 56 V N 2.142 122.118 119.914 0.104 0.000 2.490 56 V HA -0.167 3.953 4.120 0.000 0.000 0.250 56 V C 2.205 178.364 176.094 0.109 0.000 1.061 56 V CA 1.450 63.807 62.300 0.095 0.000 1.064 56 V CB -0.664 31.203 31.823 0.075 0.000 0.670 56 V HN 0.718 nan 8.190 nan 0.000 0.461 57 R N 0.418 120.974 120.500 0.094 0.000 2.081 57 R HA -0.166 4.174 4.340 0.000 0.000 0.235 57 R C 2.138 178.521 176.300 0.139 0.000 1.131 57 R CA 2.097 58.255 56.100 0.095 0.000 0.960 57 R CB -0.449 29.893 30.300 0.069 0.000 0.856 57 R HN 0.594 nan 8.270 nan 0.000 0.436 58 D N -0.553 119.919 120.400 0.120 0.000 2.123 58 D HA -0.126 4.515 4.640 0.000 0.000 0.196 58 D C 1.736 178.101 176.300 0.107 0.000 0.992 58 D CA 1.555 55.622 54.000 0.112 0.000 0.833 58 D CB -0.598 40.266 40.800 0.107 0.000 0.954 58 D HN 0.497 nan 8.370 nan 0.000 0.455 59 G N -0.036 108.826 108.800 0.102 0.000 2.476 59 G HA2 -0.345 3.615 3.960 0.000 0.000 0.218 59 G HA3 -0.345 3.615 3.960 0.000 0.000 0.218 59 G C 1.625 176.582 174.900 0.095 0.000 1.164 59 G CA 0.942 46.084 45.100 0.071 0.000 0.768 59 G HN 0.313 nan 8.290 nan 0.000 0.560 60 Y N 1.931 122.244 120.300 0.021 0.000 2.165 60 Y HA -0.057 4.493 4.550 0.000 0.000 0.286 60 Y C 2.802 178.716 175.900 0.024 0.000 1.155 60 Y CA 1.767 59.880 58.100 0.022 0.000 1.164 60 Y CB -0.522 37.956 38.460 0.029 0.000 0.978 60 Y HN 0.130 nan 8.280 nan 0.000 0.513 61 G N 0.163 109.110 108.800 0.244 0.000 2.418 61 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 61 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 61 G C 1.732 176.656 174.900 0.040 0.000 1.158 61 G CA 1.231 46.423 45.100 0.153 0.000 0.771 61 G HN 0.493 nan 8.290 nan 0.000 0.545 62 I N 0.076 120.662 120.570 0.028 0.000 2.179 62 I HA -0.149 4.022 4.170 0.000 0.000 0.242 62 I C 2.996 179.089 176.117 -0.040 0.000 1.088 62 I CA 0.738 62.036 61.300 -0.004 0.000 1.357 62 I CB -0.100 37.896 38.000 -0.006 0.000 1.051 62 I HN -0.007 nan 8.210 nan 0.000 0.409 63 R N 0.281 120.735 120.500 -0.076 0.000 2.083 63 R HA -0.169 4.171 4.340 0.000 0.000 0.237 63 R C 2.376 178.589 176.300 -0.145 0.000 1.137 63 R CA 1.561 57.587 56.100 -0.123 0.000 0.951 63 R CB -1.553 28.639 30.300 -0.180 0.000 0.851 63 R HN 0.417 nan 8.270 nan 0.000 0.434 64 C N 0.227 119.412 119.300 -0.191 0.000 2.393 64 C HA -0.128 4.332 4.460 0.000 0.000 0.276 64 C C 2.904 177.856 174.990 -0.064 0.000 1.215 64 C CA 0.963 59.894 59.018 -0.145 0.000 1.743 64 C CB -1.229 26.447 27.740 -0.108 0.000 2.044 64 C HN 0.587 nan 8.230 nan 0.000 0.464 65 A N 0.048 122.847 122.820 -0.035 0.000 1.902 65 A HA -0.118 4.203 4.320 0.000 0.000 0.217 65 A C 2.094 179.668 177.584 -0.017 0.000 1.181 65 A CA 1.523 53.552 52.037 -0.014 0.000 0.623 65 A CB -0.684 18.315 19.000 -0.001 0.000 0.818 65 A HN 0.633 nan 8.150 nan 0.000 0.443 66 L N -0.096 121.113 121.223 -0.024 0.000 2.191 66 L HA -0.124 4.216 4.340 0.000 0.000 0.212 66 L C 2.389 179.246 176.870 -0.022 0.000 1.103 66 L CA 1.642 56.472 54.840 -0.017 0.000 0.769 66 L CB -0.409 41.637 42.059 -0.022 0.000 0.908 66 L HN 0.671 nan 8.230 nan 0.000 0.438 67 T N -6.679 107.853 114.554 -0.037 0.000 3.092 67 T HA 0.132 4.482 4.350 0.000 0.000 0.258 67 T C 1.016 175.699 174.700 -0.027 0.000 1.031 67 T CA -0.085 61.994 62.100 -0.036 0.000 0.925 67 T CB 0.379 69.215 68.868 -0.053 0.000 1.036 67 T HN 0.012 nan 8.240 nan 0.000 0.544 68 S N 1.976 117.663 115.700 -0.021 0.000 2.651 68 S HA 0.296 4.766 4.470 0.000 0.000 0.246 68 S C 0.025 174.621 174.600 -0.006 0.000 1.039 68 S CA -0.318 57.874 58.200 -0.013 0.000 1.013 68 S CB -0.277 62.917 63.200 -0.010 0.000 0.861 68 S HN 0.634 nan 8.310 nan 0.000 0.485 69 D N 1.445 121.842 120.400 -0.005 0.000 2.723 69 D HA -0.185 4.456 4.640 0.000 0.000 0.236 69 D C -0.682 175.619 176.300 0.001 0.000 1.138 69 D CA 0.670 54.669 54.000 -0.001 0.000 0.676 69 D CB -1.426 39.373 40.800 -0.001 0.000 1.069 69 D HN 0.514 nan 8.370 nan 0.000 0.430 70 I N 0.630 121.201 120.570 0.001 0.000 2.410 70 I HA 0.236 4.406 4.170 0.000 0.000 0.286 70 I C 0.616 176.738 176.117 0.008 0.000 1.009 70 I CA -1.042 60.260 61.300 0.004 0.000 1.111 70 I CB 1.565 39.568 38.000 0.004 0.000 1.262 70 I HN -0.083 nan 8.210 nan 0.000 0.443 71 E N 4.790 124.994 120.200 0.007 0.000 2.383 71 E HA 0.329 4.679 4.350 0.000 0.000 0.264 71 E C -0.812 175.800 176.600 0.020 0.000 1.050 71 E CA -0.104 56.305 56.400 0.016 0.000 0.896 71 E CB 2.036 31.724 29.700 -0.021 0.000 0.982 71 E HN 0.230 nan 8.360 nan 0.000 0.424 72 V N 1.540 121.485 119.914 0.051 0.000 2.540 72 V HA 0.688 4.808 4.120 0.000 0.000 0.302 72 V C -0.177 175.973 176.094 0.094 0.000 1.035 72 V CA -0.746 61.583 62.300 0.049 0.000 0.873 72 V CB 1.663 33.504 31.823 0.030 0.000 0.992 72 V HN 0.742 nan 8.190 nan 0.000 0.428 73 A N 5.161 128.030 122.820 0.082 0.000 2.454 73 A HA 0.953 5.273 4.320 0.000 0.000 0.302 73 A C -1.148 176.506 177.584 0.118 0.000 1.079 73 A CA -0.607 51.518 52.037 0.148 0.000 0.731 73 A CB 1.507 20.613 19.000 0.177 0.000 1.299 73 A HN 0.734 nan 8.150 nan 0.000 0.413 74 I N 1.596 122.267 120.570 0.169 0.000 2.436 74 I HA 0.442 4.612 4.170 0.000 0.000 0.289 74 I C -1.135 175.129 176.117 0.245 0.000 1.010 74 I CA -0.312 61.072 61.300 0.139 0.000 1.098 74 I CB 1.759 39.814 38.000 0.091 0.000 1.266 74 I HN 0.482 nan 8.210 nan 0.000 0.434 75 I N 5.060 125.746 120.570 0.194 0.000 2.468 75 I HA 0.390 4.560 4.170 0.000 0.000 0.285 75 I C -0.340 175.882 176.117 0.175 0.000 1.039 75 I CA -0.309 61.126 61.300 0.226 0.000 1.074 75 I CB 2.147 40.278 38.000 0.219 0.000 1.228 75 I HN 0.448 nan 8.210 nan 0.000 0.436 76 T N 2.676 117.327 114.554 0.161 0.000 2.909 76 T HA 0.477 4.827 4.350 0.000 0.000 0.299 76 T C 0.935 175.701 174.700 0.109 0.000 1.073 76 T CA -0.171 62.006 62.100 0.128 0.000 0.999 76 T CB 1.823 70.763 68.868 0.120 0.000 1.098 76 T HN 0.720 nan 8.240 nan 0.000 0.477 77 G N 2.543 111.397 108.800 0.089 0.000 2.448 77 G HA2 0.093 4.053 3.960 0.000 0.000 0.218 77 G HA3 0.093 4.053 3.960 0.000 0.000 0.218 77 G C 0.731 175.668 174.900 0.062 0.000 1.135 77 G CA 0.285 45.427 45.100 0.069 0.000 0.784 77 G HN 0.645 nan 8.290 nan 0.000 0.543 78 R N -0.628 119.911 120.500 0.065 0.000 2.549 78 R HA 0.625 4.965 4.340 0.000 0.000 0.259 78 R C -0.513 175.827 176.300 0.067 0.000 1.095 78 R CA -0.574 55.561 56.100 0.058 0.000 1.148 78 R CB 0.935 31.266 30.300 0.053 0.000 1.181 78 R HN -0.013 nan 8.270 nan 0.000 0.571 79 K N 0.361 120.797 120.400 0.059 0.000 2.541 79 K HA 0.579 4.900 4.320 0.000 0.000 0.250 79 K C -2.007 174.626 176.600 0.056 0.000 0.950 79 K CA -0.416 55.906 56.287 0.059 0.000 0.805 79 K CB 1.959 34.490 32.500 0.051 0.000 1.166 79 K HN 0.712 nan 8.250 nan 0.000 0.430 80 A N 3.247 126.105 122.820 0.064 0.000 2.520 80 A HA 0.306 4.626 4.320 0.000 0.000 0.298 80 A C -0.004 177.616 177.584 0.061 0.000 1.051 80 A CA -0.692 51.383 52.037 0.064 0.000 0.690 80 A CB 1.766 20.813 19.000 0.079 0.000 1.281 80 A HN 0.793 nan 8.150 nan 0.000 0.402 81 K N 1.298 121.728 120.400 0.050 0.000 2.057 81 K HA -0.166 4.154 4.320 0.000 0.000 0.207 81 K C 1.743 178.374 176.600 0.052 0.000 1.049 81 K CA 2.575 58.886 56.287 0.039 0.000 0.931 81 K CB -0.753 31.765 32.500 0.030 0.000 0.714 81 K HN 0.959 nan 8.250 nan 0.000 0.440 82 L N -1.240 120.030 121.223 0.078 0.000 2.129 82 L HA -0.128 4.212 4.340 0.000 0.000 0.212 82 L C 1.820 178.777 176.870 0.144 0.000 1.087 82 L CA 1.642 56.552 54.840 0.116 0.000 0.757 82 L CB -1.153 40.996 42.059 0.150 0.000 0.896 82 L HN -0.050 nan 8.230 nan 0.000 0.434 83 V N 0.204 120.207 119.914 0.148 0.000 2.358 83 V HA -0.199 3.921 4.120 0.000 0.000 0.246 83 V C 2.674 178.771 176.094 0.005 0.000 1.047 83 V CA 1.960 64.335 62.300 0.125 0.000 1.035 83 V CB -0.761 31.155 31.823 0.155 0.000 0.658 83 V HN 0.537 nan 8.190 nan 0.000 0.452 84 E N 0.182 120.388 120.200 0.010 0.000 2.058 84 E HA -0.260 4.090 4.350 0.000 0.000 0.194 84 E C 1.969 178.543 176.600 -0.043 0.000 0.997 84 E CA 1.610 57.996 56.400 -0.023 0.000 0.801 84 E CB -0.250 29.441 29.700 -0.014 0.000 0.746 84 E HN 0.594 nan 8.360 nan 0.000 0.450 85 D N 0.201 120.585 120.400 -0.026 0.000 2.123 85 D HA -0.168 4.472 4.640 0.000 0.000 0.196 85 D C 1.978 178.226 176.300 -0.085 0.000 0.992 85 D CA 1.007 54.985 54.000 -0.036 0.000 0.833 85 D CB -0.180 40.618 40.800 -0.003 0.000 0.954 85 D HN -0.040 nan 8.370 nan 0.000 0.455 86 R N 0.602 121.014 120.500 -0.147 0.000 2.075 86 R HA -0.030 4.310 4.340 0.000 0.000 0.232 86 R C 2.144 178.289 176.300 -0.258 0.000 1.126 86 R CA 1.181 57.089 56.100 -0.320 0.000 0.963 86 R CB -1.013 28.800 30.300 -0.811 0.000 0.858 86 R HN 0.170 nan 8.270 nan 0.000 0.435 87 C N -0.015 119.170 119.300 -0.191 0.000 2.425 87 C HA 0.042 4.502 4.460 0.000 0.000 0.277 87 C C 2.742 177.669 174.990 -0.104 0.000 1.280 87 C CA 0.715 59.653 59.018 -0.133 0.000 1.744 87 C CB -1.249 26.433 27.740 -0.097 0.000 1.989 87 C HN 0.669 nan 8.230 nan 0.000 0.491 88 A N 0.425 123.190 122.820 -0.092 0.000 1.858 88 A HA -0.195 4.125 4.320 0.000 0.000 0.216 88 A C 2.202 179.744 177.584 -0.070 0.000 1.190 88 A CA 2.575 54.568 52.037 -0.072 0.000 0.617 88 A CB -1.263 17.703 19.000 -0.058 0.000 0.827 88 A HN 0.542 nan 8.150 nan 0.000 0.443 89 T N 0.402 114.908 114.554 -0.079 0.000 2.737 89 T HA -0.115 4.235 4.350 0.000 0.000 0.269 89 T C 1.552 176.211 174.700 -0.068 0.000 1.040 89 T CA 1.654 63.713 62.100 -0.069 0.000 1.142 89 T CB -0.320 68.502 68.868 -0.076 0.000 0.861 89 T HN 0.375 nan 8.240 nan 0.000 0.456 90 L N -0.251 120.920 121.223 -0.087 0.000 2.585 90 L HA 0.327 4.667 4.340 0.000 0.000 0.226 90 L C 1.788 178.621 176.870 -0.062 0.000 1.113 90 L CA 0.255 55.050 54.840 -0.075 0.000 0.876 90 L CB -0.167 41.837 42.059 -0.092 0.000 1.072 90 L HN 0.461 nan 8.230 nan 0.000 0.468 91 G N 1.447 110.209 108.800 -0.062 0.000 2.160 91 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 91 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 91 G C 0.116 174.986 174.900 -0.049 0.000 1.022 91 G CA -0.234 44.834 45.100 -0.054 0.000 0.741 91 G HN 0.279 nan 8.290 nan 0.000 0.508 92 I N 1.283 121.820 120.570 -0.055 0.000 2.416 92 I HA 0.340 4.510 4.170 0.000 0.000 0.288 92 I C 1.659 177.731 176.117 -0.076 0.000 1.051 92 I CA 0.576 61.853 61.300 -0.038 0.000 1.375 92 I CB 1.327 39.307 38.000 -0.033 0.000 1.407 92 I HN 0.263 nan 8.210 nan 0.000 0.516 93 T N -0.044 114.445 114.554 -0.110 0.000 3.003 93 T HA 0.183 4.533 4.350 0.000 0.000 0.261 93 T C 0.295 174.740 174.700 -0.425 0.000 1.003 93 T CA -0.098 61.846 62.100 -0.260 0.000 0.917 93 T CB -0.201 68.479 68.868 -0.312 0.000 1.084 93 T HN 0.495 nan 8.240 nan 0.000 0.522 94 H N 1.205 120.234 119.070 -0.069 0.000 2.661 94 H HA 0.685 5.240 4.556 -0.000 0.000 0.290 94 H C -1.118 174.134 175.328 -0.127 0.000 1.082 94 H CA -0.777 55.212 56.048 -0.098 0.000 1.234 94 H CB 1.086 30.869 29.762 0.034 0.000 1.387 94 H HN 0.118 nan 8.280 nan 0.000 0.476 95 L N 4.135 125.206 121.223 -0.254 0.000 2.406 95 L HA 0.430 4.770 4.340 0.000 0.000 0.272 95 L C -1.932 174.716 176.870 -0.369 0.000 0.980 95 L CA -0.787 53.947 54.840 -0.177 0.000 0.831 95 L CB 0.675 42.669 42.059 -0.109 0.000 1.253 95 L HN 0.435 nan 8.230 nan 0.000 0.406 96 Y N 3.540 123.882 120.300 0.069 0.000 2.326 96 Y HA 0.646 5.196 4.550 0.000 0.000 0.329 96 Y C -0.063 175.876 175.900 0.065 0.000 0.973 96 Y CA -0.582 57.558 58.100 0.067 0.000 1.162 96 Y CB 1.702 40.210 38.460 0.080 0.000 1.147 96 Y HN 0.537 nan 8.280 nan 0.000 0.456 97 Q N 0.655 120.556 119.800 0.169 0.000 2.359 97 Q HA 0.596 4.936 4.340 0.000 0.000 0.275 97 Q C 0.347 176.413 176.000 0.111 0.000 1.082 97 Q CA -0.841 55.038 55.803 0.125 0.000 0.849 97 Q CB 2.243 31.033 28.738 0.086 0.000 1.377 97 Q HN 0.975 nan 8.270 nan 0.000 0.452 98 G N 1.392 110.246 108.800 0.090 0.000 2.295 98 G HA2 -0.300 3.660 3.960 0.000 0.000 0.287 98 G HA3 -0.300 3.660 3.960 0.000 0.000 0.287 98 G C -0.342 174.602 174.900 0.073 0.000 1.055 98 G CA 0.612 45.755 45.100 0.072 0.000 0.922 98 G HN 0.409 nan 8.290 nan 0.000 0.503 99 Q N -0.445 119.404 119.800 0.081 0.000 2.339 99 Q HA 0.724 5.064 4.340 0.000 0.000 0.268 99 Q C 1.018 177.051 176.000 0.054 0.000 1.027 99 Q CA -0.040 55.806 55.803 0.071 0.000 0.759 99 Q CB 1.438 30.230 28.738 0.090 0.000 1.244 99 Q HN 0.110 nan 8.270 nan 0.000 0.464 100 S N 2.756 118.479 115.700 0.037 0.000 2.427 100 S HA 0.070 4.540 4.470 0.000 0.000 0.224 100 S C 0.445 175.053 174.600 0.013 0.000 1.047 100 S CA 0.184 58.400 58.200 0.026 0.000 0.953 100 S CB 0.153 63.365 63.200 0.020 0.000 0.824 100 S HN 0.666 nan 8.310 nan 0.000 0.502 101 N N 2.026 120.731 118.700 0.008 0.000 2.663 101 N HA 0.164 4.904 4.740 0.000 0.000 0.250 101 N C 0.485 175.989 175.510 -0.010 0.000 1.129 101 N CA 0.069 53.115 53.050 -0.006 0.000 0.995 101 N CB 0.320 38.803 38.487 -0.006 0.000 1.324 101 N HN 0.190 nan 8.380 nan 0.000 0.512 102 K N 2.144 122.532 120.400 -0.020 0.000 2.365 102 K HA 0.016 4.336 4.320 0.000 0.000 0.199 102 K C 1.352 177.936 176.600 -0.027 0.000 1.045 102 K CA 0.492 56.767 56.287 -0.019 0.000 0.962 102 K CB 0.209 32.700 32.500 -0.014 0.000 0.759 102 K HN 0.504 nan 8.250 nan 0.000 0.469 103 L N 0.871 122.073 121.223 -0.036 0.000 2.127 103 L HA -0.211 4.129 4.340 0.000 0.000 0.211 103 L C 2.137 179.037 176.870 0.049 0.000 1.089 103 L CA 1.210 56.062 54.840 0.020 0.000 0.757 103 L CB -0.494 41.557 42.059 -0.013 0.000 0.899 103 L HN 0.195 nan 8.230 nan 0.000 0.434 104 I N -0.461 120.104 120.570 -0.009 0.000 2.233 104 I HA -0.208 3.962 4.170 0.000 0.000 0.243 104 I C 2.810 178.863 176.117 -0.106 0.000 1.093 104 I CA 1.123 62.402 61.300 -0.036 0.000 1.380 104 I CB -0.583 37.403 38.000 -0.023 0.000 1.067 104 I HN 0.126 nan 8.210 nan 0.000 0.413 105 A N 0.819 123.526 122.820 -0.189 0.000 1.933 105 A HA -0.237 4.083 4.320 0.000 0.000 0.218 105 A C 2.322 179.661 177.584 -0.409 0.000 1.175 105 A CA 1.407 53.113 52.037 -0.551 0.000 0.628 105 A CB -1.065 17.499 19.000 -0.727 0.000 0.814 105 A HN 0.487 nan 8.150 nan 0.000 0.444 106 F N 1.035 120.817 119.950 -0.280 0.000 2.069 106 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 106 F C 2.599 178.317 175.800 -0.136 0.000 1.113 106 F CA 1.982 59.880 58.000 -0.170 0.000 1.214 106 F CB -0.207 38.713 39.000 -0.133 0.000 0.978 106 F HN 0.212 nan 8.300 nan 0.000 0.474 107 S N -0.030 115.522 115.700 -0.248 0.000 2.365 107 S HA -0.300 4.170 4.470 0.000 0.000 0.225 107 S C 1.600 176.057 174.600 -0.239 0.000 1.039 107 S CA 1.777 59.805 58.200 -0.287 0.000 1.033 107 S CB -0.645 62.481 63.200 -0.122 0.000 0.887 107 S HN 0.588 nan 8.310 nan 0.000 0.447 108 D N 0.945 121.242 120.400 -0.171 0.000 2.123 108 D HA -0.076 4.564 4.640 0.000 0.000 0.196 108 D C 1.848 178.110 176.300 -0.062 0.000 0.992 108 D CA 0.989 54.940 54.000 -0.081 0.000 0.833 108 D CB -0.238 40.550 40.800 -0.019 0.000 0.954 108 D HN 0.297 nan 8.370 nan 0.000 0.455 109 L N -0.175 120.973 121.223 -0.126 0.000 2.046 109 L HA -0.126 4.215 4.340 0.000 0.000 0.208 109 L C 2.546 179.313 176.870 -0.171 0.000 1.077 109 L CA 0.619 55.404 54.840 -0.092 0.000 0.747 109 L CB -0.289 41.724 42.059 -0.077 0.000 0.896 109 L HN 0.193 nan 8.230 nan 0.000 0.432 110 L N -0.290 120.749 121.223 -0.307 0.000 2.083 110 L HA -0.221 4.119 4.340 0.000 0.000 0.209 110 L C 3.119 179.887 176.870 -0.169 0.000 1.083 110 L CA 1.689 56.356 54.840 -0.288 0.000 0.752 110 L CB -1.159 40.637 42.059 -0.439 0.000 0.899 110 L HN 0.387 nan 8.230 nan 0.000 0.433 111 E N 1.006 121.121 120.200 -0.142 0.000 2.015 111 E HA -0.227 4.123 4.350 0.000 0.000 0.191 111 E C 2.140 178.714 176.600 -0.043 0.000 0.991 111 E CA 1.361 57.713 56.400 -0.080 0.000 0.802 111 E CB -0.486 29.177 29.700 -0.062 0.000 0.759 111 E HN 0.435 nan 8.360 nan 0.000 0.447 112 K N -0.635 119.754 120.400 -0.019 0.000 2.152 112 K HA -0.001 4.319 4.320 0.000 0.000 0.206 112 K C 2.030 178.635 176.600 0.008 0.000 1.048 112 K CA 1.439 57.739 56.287 0.022 0.000 0.933 112 K CB -0.117 32.434 32.500 0.086 0.000 0.721 112 K HN 0.339 nan 8.250 nan 0.000 0.447 113 L N -0.458 120.744 121.223 -0.035 0.000 2.693 113 L HA 0.259 4.599 4.340 0.000 0.000 0.235 113 L C 0.201 177.046 176.870 -0.043 0.000 1.127 113 L CA -0.276 54.538 54.840 -0.044 0.000 0.914 113 L CB 0.359 42.360 42.059 -0.097 0.000 1.193 113 L HN 0.023 nan 8.230 nan 0.000 0.502 114 A N 1.726 124.517 122.820 -0.047 0.000 2.416 114 A HA -0.231 4.089 4.320 0.000 0.000 0.293 114 A C -0.220 177.336 177.584 -0.047 0.000 1.452 114 A CA 0.820 52.830 52.037 -0.044 0.000 0.738 114 A CB -1.870 17.113 19.000 -0.027 0.000 1.123 114 A HN 0.468 nan 8.150 nan 0.000 0.389 115 I N -0.093 120.437 120.570 -0.067 0.000 2.569 115 I HA 0.691 4.861 4.170 0.000 0.000 0.290 115 I C 0.370 176.447 176.117 -0.068 0.000 1.088 115 I CA -0.337 60.928 61.300 -0.059 0.000 1.047 115 I CB 1.799 39.764 38.000 -0.058 0.000 1.237 115 I HN 0.936 nan 8.210 nan 0.000 0.421 116 A N 8.782 131.579 122.820 -0.039 0.000 2.407 116 A HA 0.482 4.802 4.320 0.000 0.000 0.248 116 A C -1.849 175.734 177.584 -0.001 0.000 1.082 116 A CA -1.140 50.881 52.037 -0.027 0.000 0.785 116 A CB -0.180 18.814 19.000 -0.011 0.000 1.020 116 A HN 0.664 nan 8.150 nan 0.000 0.489 117 P HA -0.197 nan 4.420 nan 0.000 0.220 117 P C 0.951 178.314 177.300 0.104 0.000 1.148 117 P CA 1.459 64.639 63.100 0.134 0.000 0.803 117 P CB 0.056 31.876 31.700 0.201 0.000 0.782 118 E N 0.010 120.243 120.200 0.056 0.000 2.338 118 E HA -0.126 4.224 4.350 0.000 0.000 0.197 118 E C 0.755 177.378 176.600 0.038 0.000 1.007 118 E CA 0.756 57.181 56.400 0.041 0.000 0.849 118 E CB -0.975 28.740 29.700 0.026 0.000 0.774 118 E HN 0.310 nan 8.360 nan 0.000 0.506 119 N N 1.129 119.851 118.700 0.037 0.000 2.268 119 N HA 0.095 4.835 4.740 0.000 0.000 0.204 119 N C -0.392 175.145 175.510 0.045 0.000 1.124 119 N CA 0.091 53.159 53.050 0.030 0.000 0.838 119 N CB 1.263 39.759 38.487 0.014 0.000 0.994 119 N HN -0.002 nan 8.380 nan 0.000 0.489 120 V N 0.627 120.587 119.914 0.077 0.000 2.555 120 V HA 0.702 4.822 4.120 0.000 0.000 0.302 120 V C 0.059 176.215 176.094 0.103 0.000 1.038 120 V CA -1.195 61.172 62.300 0.112 0.000 0.887 120 V CB 1.673 33.627 31.823 0.217 0.000 0.991 120 V HN 0.098 nan 8.190 nan 0.000 0.434 121 A N 3.786 126.664 122.820 0.097 0.000 2.320 121 A HA 0.863 5.183 4.320 0.000 0.000 0.334 121 A C -1.478 176.193 177.584 0.146 0.000 1.147 121 A CA -0.566 51.530 52.037 0.100 0.000 0.820 121 A CB 1.199 20.237 19.000 0.063 0.000 1.218 121 A HN 0.920 nan 8.150 nan 0.000 0.482 122 Y N 1.055 121.362 120.300 0.012 0.000 2.421 122 Y HA 0.527 5.077 4.550 0.001 0.000 0.339 122 Y C -1.152 174.768 175.900 0.033 0.000 0.996 122 Y CA -0.674 57.428 58.100 0.003 0.000 1.046 122 Y CB 2.142 40.561 38.460 -0.069 0.000 1.226 122 Y HN 0.485 nan 8.280 nan 0.000 0.445 123 V N 5.981 125.769 119.914 -0.209 0.000 2.334 123 V HA 0.752 4.872 4.120 0.000 0.000 0.281 123 V C 0.250 176.322 176.094 -0.037 0.000 1.016 123 V CA -0.154 62.123 62.300 -0.039 0.000 0.832 123 V CB 0.733 32.523 31.823 -0.055 0.000 0.999 123 V HN 0.940 nan 8.190 nan 0.000 0.439 124 G N 2.464 111.407 108.800 0.239 0.000 2.788 124 G HA2 0.680 4.640 3.960 0.000 0.000 0.293 124 G HA3 0.680 4.640 3.960 0.000 0.000 0.293 124 G C -0.205 174.795 174.900 0.167 0.000 1.305 124 G CA 0.081 45.357 45.100 0.294 0.000 1.005 124 G HN 0.645 nan 8.290 nan 0.000 0.496 125 D N -1.735 118.754 120.400 0.149 0.000 2.480 125 D HA 0.121 4.761 4.640 0.000 0.000 0.276 125 D C -0.724 175.643 176.300 0.112 0.000 1.294 125 D CA 0.035 54.098 54.000 0.105 0.000 0.829 125 D CB 0.972 41.817 40.800 0.076 0.000 1.242 125 D HN 0.249 nan 8.370 nan 0.000 0.513 126 D N -0.217 120.250 120.400 0.112 0.000 2.626 126 D HA 0.328 4.968 4.640 0.000 0.000 0.278 126 D C 1.316 177.646 176.300 0.050 0.000 1.211 126 D CA -0.634 53.410 54.000 0.074 0.000 0.903 126 D CB 1.769 42.598 40.800 0.048 0.000 1.408 126 D HN -0.149 nan 8.370 nan 0.000 0.454 127 L N 0.989 122.193 121.223 -0.032 0.000 2.191 127 L HA -0.050 4.290 4.340 0.000 0.000 0.212 127 L C 2.329 179.224 176.870 0.042 0.000 1.103 127 L CA 0.597 55.427 54.840 -0.016 0.000 0.769 127 L CB -0.269 41.723 42.059 -0.112 0.000 0.908 127 L HN 0.456 nan 8.230 nan 0.000 0.438 128 I N 0.145 120.727 120.570 0.020 0.000 2.567 128 I HA -0.293 3.877 4.170 0.000 0.000 0.257 128 I C 1.832 177.959 176.117 0.016 0.000 1.184 128 I CA 1.533 62.845 61.300 0.021 0.000 1.451 128 I CB -0.248 37.764 38.000 0.020 0.000 1.089 128 I HN 0.233 nan 8.210 nan 0.000 0.441 129 D N -0.678 119.752 120.400 0.051 0.000 2.323 129 D HA -0.187 4.453 4.640 0.000 0.000 0.209 129 D C 1.727 177.958 176.300 -0.114 0.000 0.973 129 D CA 0.507 54.499 54.000 -0.012 0.000 0.874 129 D CB -0.307 40.597 40.800 0.175 0.000 0.930 129 D HN 0.600 nan 8.370 nan 0.000 0.521 130 W N 2.130 123.330 121.300 -0.166 0.000 2.358 130 W HA -0.102 4.558 4.660 -0.000 0.000 0.303 130 W C -1.261 175.125 176.519 -0.222 0.000 1.208 130 W CA 0.771 58.012 57.345 -0.172 0.000 1.274 130 W CB -0.844 28.552 29.460 -0.105 0.000 1.138 130 W HN 0.015 nan 8.180 nan 0.000 0.515 131 P HA -0.232 nan 4.420 nan 0.000 0.216 131 P C 1.797 178.710 177.300 -0.645 0.000 1.157 131 P CA 2.326 65.139 63.100 -0.478 0.000 0.880 131 P CB -0.305 31.245 31.700 -0.250 0.000 0.791 132 V N -1.262 118.231 119.914 -0.702 0.000 2.307 132 V HA -0.234 3.886 4.120 0.000 0.000 0.245 132 V C 2.449 177.938 176.094 -1.010 0.000 1.045 132 V CA 1.834 63.552 62.300 -0.971 0.000 1.024 132 V CB -1.230 29.961 31.823 -1.054 0.000 0.651 132 V HN 0.068 nan 8.190 nan 0.000 0.449 133 M N -0.241 118.791 119.600 -0.948 0.000 2.144 133 M HA -0.276 4.204 4.480 0.000 0.000 0.260 133 M C 2.237 178.006 176.300 -0.885 0.000 1.067 133 M CA 2.056 56.936 55.300 -0.700 0.000 1.095 133 M CB -0.504 31.914 32.600 -0.303 0.000 1.365 133 M HN 0.392 nan 8.290 nan 0.000 0.406 134 E N 0.450 119.791 120.200 -1.432 0.000 2.160 134 E HA -0.201 4.149 4.350 0.000 0.000 0.195 134 E C 1.672 177.943 176.600 -0.549 0.000 0.991 134 E CA 1.213 56.889 56.400 -1.207 0.000 0.810 134 E CB 0.194 29.181 29.700 -1.188 0.000 0.742 134 E HN 0.456 nan 8.360 nan 0.000 0.466 135 K N 0.011 120.098 120.400 -0.520 0.000 2.262 135 K HA 0.038 4.358 4.320 0.000 0.000 0.200 135 K C 0.836 177.343 176.600 -0.156 0.000 1.049 135 K CA 0.471 56.587 56.287 -0.285 0.000 0.979 135 K CB 0.611 32.954 32.500 -0.263 0.000 0.773 135 K HN 0.050 nan 8.250 nan 0.000 0.474 136 V N -1.822 117.956 119.914 -0.226 0.000 3.214 136 V HA 0.298 4.418 4.120 0.000 0.000 0.306 136 V C 1.385 177.475 176.094 -0.008 0.000 1.078 136 V CA -0.133 62.133 62.300 -0.058 0.000 1.077 136 V CB 0.993 32.780 31.823 -0.059 0.000 1.121 136 V HN 0.194 nan 8.190 nan 0.000 0.468 137 G N 0.667 109.490 108.800 0.038 0.000 2.394 137 G HA2 0.023 3.983 3.960 0.000 0.000 0.215 137 G HA3 0.023 3.983 3.960 0.000 0.000 0.215 137 G C 0.351 175.276 174.900 0.042 0.000 1.165 137 G CA 1.040 46.162 45.100 0.037 0.000 0.784 137 G HN 0.780 nan 8.290 nan 0.000 0.535 138 L N 1.753 123.008 121.223 0.054 0.000 2.427 138 L HA 0.537 4.877 4.340 0.000 0.000 0.264 138 L C -0.050 176.882 176.870 0.104 0.000 0.989 138 L CA -0.769 54.114 54.840 0.072 0.000 0.865 138 L CB 1.837 43.929 42.059 0.054 0.000 1.209 138 L HN 0.069 nan 8.230 nan 0.000 0.430 139 S N 3.899 119.674 115.700 0.124 0.000 2.499 139 S HA 0.819 5.289 4.470 0.000 0.000 0.279 139 S C -0.404 174.322 174.600 0.210 0.000 1.219 139 S CA -0.628 57.675 58.200 0.171 0.000 1.062 139 S CB 1.497 64.810 63.200 0.188 0.000 0.978 139 S HN 0.382 nan 8.310 nan 0.000 0.489 140 V N 2.266 122.313 119.914 0.221 0.000 2.540 140 V HA 0.794 4.914 4.120 0.000 0.000 0.302 140 V C 0.159 176.353 176.094 0.166 0.000 1.035 140 V CA -0.744 61.677 62.300 0.202 0.000 0.873 140 V CB 1.399 33.346 31.823 0.207 0.000 0.992 140 V HN 1.188 nan 8.190 nan 0.000 0.428 141 A N 4.161 127.040 122.820 0.098 0.000 2.318 141 A HA 0.835 5.155 4.320 0.000 0.000 0.324 141 A C -0.106 177.477 177.584 -0.002 0.000 1.170 141 A CA -0.571 51.504 52.037 0.063 0.000 0.810 141 A CB 1.443 20.467 19.000 0.041 0.000 1.198 141 A HN 1.367 nan 8.150 nan 0.000 0.484 142 V N 0.625 120.545 119.914 0.010 0.000 3.237 142 V HA 0.471 4.591 4.120 0.000 0.000 0.305 142 V C 1.527 177.592 176.094 -0.048 0.000 1.096 142 V CA 0.333 62.620 62.300 -0.023 0.000 1.130 142 V CB 0.052 31.875 31.823 -0.000 0.000 1.048 142 V HN 1.538 nan 8.190 nan 0.000 0.484 143 A N 2.172 124.954 122.820 -0.064 0.000 1.915 143 A HA -0.213 4.107 4.320 0.000 0.000 0.220 143 A C 1.475 179.030 177.584 -0.049 0.000 1.198 143 A CA 2.238 54.235 52.037 -0.067 0.000 0.647 143 A CB -0.902 18.066 19.000 -0.053 0.000 0.825 143 A HN 1.239 nan 8.150 nan 0.000 0.456 144 D N -1.012 119.369 120.400 -0.031 0.000 2.643 144 D HA 0.519 5.159 4.640 0.000 0.000 0.244 144 D C 0.333 176.624 176.300 -0.015 0.000 1.257 144 D CA 0.286 54.269 54.000 -0.028 0.000 0.831 144 D CB -0.665 40.123 40.800 -0.021 0.000 1.043 144 D HN 0.424 nan 8.370 nan 0.000 0.488 145 A N 0.513 123.330 122.820 -0.006 0.000 2.366 145 A HA 0.086 4.406 4.320 0.000 0.000 0.250 145 A C 0.470 178.072 177.584 0.030 0.000 1.099 145 A CA -0.331 51.723 52.037 0.029 0.000 0.794 145 A CB -0.036 18.986 19.000 0.038 0.000 1.056 145 A HN 0.518 nan 8.150 nan 0.000 0.499 146 H N 0.904 119.966 119.070 -0.012 0.000 3.064 146 H HA 0.015 4.572 4.556 0.000 0.000 0.329 146 H C -1.621 173.685 175.328 -0.038 0.000 1.020 146 H CA -0.708 55.328 56.048 -0.022 0.000 1.402 146 H CB 0.758 30.510 29.762 -0.016 0.000 1.379 146 H HN 0.231 nan 8.280 nan 0.000 0.594 147 P HA -0.155 nan 4.420 nan 0.000 0.217 147 P C 1.676 178.960 177.300 -0.027 0.000 1.148 147 P CA 1.116 64.114 63.100 -0.171 0.000 0.828 147 P CB 0.176 31.728 31.700 -0.248 0.000 0.783 148 L N -2.147 119.178 121.223 0.169 0.000 2.291 148 L HA -0.081 4.259 4.340 0.000 0.000 0.214 148 L C 2.211 179.060 176.870 -0.035 0.000 1.120 148 L CA 0.578 55.472 54.840 0.090 0.000 0.799 148 L CB -0.546 41.593 42.059 0.133 0.000 0.925 148 L HN 0.019 nan 8.230 nan 0.000 0.446 149 L N -0.163 121.065 121.223 0.009 0.000 2.127 149 L HA -0.054 4.286 4.340 0.000 0.000 0.203 149 L C 2.290 179.096 176.870 -0.107 0.000 1.080 149 L CA 1.311 56.103 54.840 -0.081 0.000 0.768 149 L CB -0.135 41.937 42.059 0.022 0.000 0.924 149 L HN 0.036 nan 8.230 nan 0.000 0.444 150 I N 0.619 121.154 120.570 -0.058 0.000 2.113 150 I HA -0.296 3.874 4.170 0.000 0.000 0.242 150 I C -0.419 175.645 176.117 -0.088 0.000 1.057 150 I CA 1.705 62.967 61.300 -0.064 0.000 1.314 150 I CB -1.698 36.265 38.000 -0.061 0.000 1.022 150 I HN 0.324 nan 8.210 nan 0.000 0.408 151 P HA -0.040 nan 4.420 nan 0.000 0.233 151 P C 1.180 178.390 177.300 -0.150 0.000 1.167 151 P CA 1.013 64.048 63.100 -0.109 0.000 0.770 151 P CB -0.040 31.597 31.700 -0.105 0.000 0.837 152 R N -0.219 120.126 120.500 -0.258 0.000 2.127 152 R HA 0.226 4.566 4.340 0.000 0.000 0.217 152 R C 1.118 177.333 176.300 -0.141 0.000 1.074 152 R CA 0.271 56.111 56.100 -0.433 0.000 0.991 152 R CB -0.468 29.153 30.300 -1.132 0.000 0.895 152 R HN 0.109 nan 8.270 nan 0.000 0.450 153 A N 1.506 124.315 122.820 -0.018 0.000 2.386 153 A HA 0.027 4.348 4.320 0.000 0.000 0.248 153 A C 0.285 177.945 177.584 0.128 0.000 1.082 153 A CA -0.399 51.721 52.037 0.139 0.000 0.789 153 A CB 0.376 19.445 19.000 0.115 0.000 1.025 153 A HN 0.076 nan 8.150 nan 0.000 0.490 154 D N -0.828 119.676 120.400 0.174 0.000 2.144 154 D HA -0.063 4.577 4.640 0.000 0.000 0.199 154 D C -0.267 176.158 176.300 0.207 0.000 0.984 154 D CA 2.051 56.149 54.000 0.162 0.000 0.834 154 D CB 0.009 40.901 40.800 0.153 0.000 0.955 154 D HN 0.542 nan 8.370 nan 0.000 0.465 155 Y N 0.274 120.605 120.300 0.053 0.000 2.421 155 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 155 Y C -1.261 174.657 175.900 0.029 0.000 0.996 155 Y CA -0.963 57.158 58.100 0.035 0.000 1.046 155 Y CB 1.530 40.008 38.460 0.029 0.000 1.226 155 Y HN -0.398 nan 8.280 nan 0.000 0.445 156 V N 5.621 125.232 119.914 -0.505 0.000 2.394 156 V HA 0.344 4.465 4.120 0.000 0.000 0.282 156 V C 0.219 175.808 176.094 -0.840 0.000 1.031 156 V CA -0.533 61.486 62.300 -0.469 0.000 0.881 156 V CB 1.391 33.061 31.823 -0.255 0.000 0.982 156 V HN 0.893 nan 8.190 nan 0.000 0.451 157 T N 2.581 116.818 114.554 -0.528 0.000 2.860 157 T HA 0.252 4.602 4.350 0.000 0.000 0.299 157 T C 0.992 175.538 174.700 -0.256 0.000 1.045 157 T CA -0.265 61.595 62.100 -0.400 0.000 1.071 157 T CB 1.066 69.847 68.868 -0.146 0.000 0.985 157 T HN 0.508 nan 8.240 nan 0.000 0.537 158 R N 0.462 120.866 120.500 -0.160 0.000 2.093 158 R HA 0.284 4.624 4.340 0.000 0.000 0.224 158 R C 0.605 176.887 176.300 -0.029 0.000 1.101 158 R CA 0.638 56.705 56.100 -0.054 0.000 0.979 158 R CB -0.154 30.180 30.300 0.057 0.000 0.877 158 R HN 0.615 nan 8.270 nan 0.000 0.441 159 I N 0.864 121.405 120.570 -0.049 0.000 2.440 159 I HA 0.299 4.469 4.170 0.000 0.000 0.294 159 I C 0.514 176.618 176.117 -0.023 0.000 0.995 159 I CA -1.289 60.003 61.300 -0.012 0.000 1.306 159 I CB 0.949 38.952 38.000 0.005 0.000 1.407 159 I HN 0.064 nan 8.210 nan 0.000 0.501 160 A N 4.250 127.068 122.820 -0.004 0.000 2.366 160 A HA 0.539 4.859 4.320 0.000 0.000 0.249 160 A C 0.807 178.394 177.584 0.004 0.000 1.084 160 A CA -0.095 51.939 52.037 -0.004 0.000 0.794 160 A CB -0.052 18.948 19.000 0.001 0.000 1.034 160 A HN 0.917 nan 8.150 nan 0.000 0.491 161 G N -0.735 108.068 108.800 0.006 0.000 2.265 161 G HA2 0.487 4.447 3.960 0.000 0.000 0.240 161 G HA3 0.487 4.447 3.960 0.000 0.000 0.240 161 G C 1.234 176.146 174.900 0.021 0.000 1.270 161 G CA 0.542 45.652 45.100 0.016 0.000 0.901 161 G HN 2.335 nan 8.290 nan 0.000 0.507 162 G N 2.124 110.944 108.800 0.034 0.000 2.184 162 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 162 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 162 G C 1.218 176.144 174.900 0.044 0.000 0.975 162 G CA 0.611 45.735 45.100 0.039 0.000 0.642 162 G HN 0.737 nan 8.290 nan 0.000 0.536 163 R N -0.461 120.064 120.500 0.041 0.000 2.476 163 R HA 0.432 4.773 4.340 0.000 0.000 0.276 163 R C 1.587 177.920 176.300 0.055 0.000 0.941 163 R CA 0.919 57.045 56.100 0.044 0.000 1.088 163 R CB 0.664 30.985 30.300 0.035 0.000 1.216 163 R HN 1.340 nan 8.270 nan 0.000 0.533 164 G N 0.057 108.889 108.800 0.054 0.000 2.200 164 G HA2 -0.184 3.776 3.960 0.000 0.000 0.145 164 G HA3 -0.184 3.776 3.960 0.000 0.000 0.145 164 G C 0.897 175.807 174.900 0.016 0.000 1.021 164 G CA 0.128 45.263 45.100 0.060 0.000 0.720 164 G HN 0.275 nan 8.290 nan 0.000 0.494 165 A N 0.047 122.867 122.820 0.001 0.000 1.908 165 A HA 0.198 4.518 4.320 0.000 0.000 0.218 165 A C 2.549 180.122 177.584 -0.019 0.000 1.181 165 A CA 2.671 54.689 52.037 -0.032 0.000 0.627 165 A CB -0.482 18.511 19.000 -0.013 0.000 0.818 165 A HN 1.046 nan 8.150 nan 0.000 0.445 166 V N 0.083 120.007 119.914 0.015 0.000 2.295 166 V HA -0.241 3.879 4.120 0.000 0.000 0.246 166 V C 2.662 178.776 176.094 0.032 0.000 1.049 166 V CA 2.327 64.642 62.300 0.025 0.000 1.024 166 V CB -0.842 31.006 31.823 0.042 0.000 0.648 166 V HN 0.660 nan 8.190 nan 0.000 0.447 167 R N 0.959 121.492 120.500 0.053 0.000 2.096 167 R HA -0.235 4.105 4.340 0.000 0.000 0.240 167 R C 2.228 178.566 176.300 0.062 0.000 1.139 167 R CA 2.373 58.529 56.100 0.092 0.000 0.952 167 R CB -0.784 29.595 30.300 0.131 0.000 0.854 167 R HN 0.672 nan 8.270 nan 0.000 0.436 168 E N -0.673 119.479 120.200 -0.080 0.000 2.085 168 E HA -0.155 4.195 4.350 0.000 0.000 0.194 168 E C 1.744 178.265 176.600 -0.132 0.000 0.994 168 E CA 1.721 57.899 56.400 -0.369 0.000 0.801 168 E CB 0.029 29.302 29.700 -0.711 0.000 0.743 168 E HN 0.243 nan 8.360 nan 0.000 0.453 169 V N 0.520 120.409 119.914 -0.041 0.000 2.343 169 V HA -0.322 3.798 4.120 0.000 0.000 0.247 169 V C 2.583 178.678 176.094 0.002 0.000 1.051 169 V CA 1.643 63.942 62.300 -0.001 0.000 1.036 169 V CB -0.514 31.327 31.823 0.032 0.000 0.654 169 V HN 0.542 nan 8.190 nan 0.000 0.451 170 C N 0.152 119.469 119.300 0.028 0.000 2.413 170 C HA -0.177 4.283 4.460 0.000 0.000 0.276 170 C C 2.563 177.590 174.990 0.061 0.000 1.236 170 C CA 1.048 60.093 59.018 0.044 0.000 1.735 170 C CB -1.095 26.683 27.740 0.064 0.000 2.031 170 C HN 0.600 nan 8.230 nan 0.000 0.474 171 D N 0.472 120.933 120.400 0.102 0.000 2.123 171 D HA -0.120 4.520 4.640 0.000 0.000 0.196 171 D C 1.889 178.244 176.300 0.092 0.000 0.992 171 D CA 0.936 55.023 54.000 0.144 0.000 0.833 171 D CB -0.567 40.408 40.800 0.292 0.000 0.954 171 D HN 0.341 nan 8.370 nan 0.000 0.455 172 L N 0.647 121.893 121.223 0.039 0.000 2.017 172 L HA -0.116 4.224 4.340 0.000 0.000 0.208 172 L C 2.207 179.055 176.870 -0.035 0.000 1.073 172 L CA 1.417 56.234 54.840 -0.038 0.000 0.745 172 L CB -0.581 41.370 42.059 -0.180 0.000 0.894 172 L HN 0.020 nan 8.230 nan 0.000 0.432 173 L N -1.373 119.837 121.223 -0.022 0.000 2.046 173 L HA -0.238 4.102 4.340 0.000 0.000 0.208 173 L C 2.525 179.396 176.870 0.001 0.000 1.077 173 L CA 1.331 56.163 54.840 -0.013 0.000 0.747 173 L CB -0.672 41.385 42.059 -0.004 0.000 0.896 173 L HN 0.309 nan 8.230 nan 0.000 0.432 174 L N -0.741 120.492 121.223 0.017 0.000 2.027 174 L HA -0.231 4.109 4.340 0.000 0.000 0.206 174 L C 2.607 179.489 176.870 0.021 0.000 1.074 174 L CA 0.721 55.574 54.840 0.023 0.000 0.745 174 L CB -0.595 41.488 42.059 0.039 0.000 0.898 174 L HN 0.226 nan 8.230 nan 0.000 0.433 175 L N 0.663 121.901 121.223 0.025 0.000 1.990 175 L HA -0.222 4.118 4.340 0.000 0.000 0.213 175 L C 2.679 179.553 176.870 0.007 0.000 1.072 175 L CA 2.193 57.045 54.840 0.020 0.000 0.755 175 L CB -0.870 41.205 42.059 0.026 0.000 0.889 175 L HN 0.176 nan 8.230 nan 0.000 0.432 176 A N -1.277 121.541 122.820 -0.004 0.000 1.940 176 A HA -0.267 4.053 4.320 0.000 0.000 0.219 176 A C 2.101 179.683 177.584 -0.003 0.000 1.176 176 A CA 2.026 54.057 52.037 -0.009 0.000 0.631 176 A CB -0.590 18.396 19.000 -0.022 0.000 0.814 176 A HN 0.730 nan 8.150 nan 0.000 0.446 177 Q N -1.608 118.192 119.800 0.001 0.000 2.320 177 Q HA 0.320 4.660 4.340 0.000 0.000 0.201 177 Q C 0.909 176.912 176.000 0.005 0.000 0.910 177 Q CA 0.237 56.041 55.803 0.003 0.000 0.946 177 Q CB 0.214 28.954 28.738 0.003 0.000 1.062 177 Q HN 0.840 nan 8.270 nan 0.000 0.503 178 G N 1.841 110.646 108.800 0.007 0.000 2.225 178 G HA2 -0.329 3.631 3.960 0.000 0.000 0.267 178 G HA3 -0.329 3.631 3.960 0.000 0.000 0.267 178 G C 0.502 175.408 174.900 0.011 0.000 1.024 178 G CA 0.686 45.791 45.100 0.009 0.000 0.784 178 G HN 0.359 nan 8.290 nan 0.000 0.507 179 K N -1.079 119.329 120.400 0.013 0.000 2.358 179 K HA 0.386 4.706 4.320 0.000 0.000 0.200 179 K C 2.068 178.682 176.600 0.023 0.000 1.030 179 K CA -0.061 56.234 56.287 0.014 0.000 1.097 179 K CB 0.377 32.882 32.500 0.010 0.000 0.862 179 K HN 0.273 nan 8.250 nan 0.000 0.534 180 L N 1.635 122.876 121.223 0.029 0.000 2.044 180 L HA -0.092 4.248 4.340 0.000 0.000 0.205 180 L C 1.279 178.177 176.870 0.047 0.000 1.075 180 L CA 2.010 56.876 54.840 0.044 0.000 0.747 180 L CB -0.142 41.944 42.059 0.045 0.000 0.903 180 L HN 0.041 nan 8.230 nan 0.000 0.435 181 D N -0.355 120.065 120.400 0.034 0.000 2.117 181 D HA -0.151 4.489 4.640 0.000 0.000 0.197 181 D C 1.965 178.286 176.300 0.034 0.000 0.987 181 D CA 1.231 55.250 54.000 0.032 0.000 0.829 181 D CB 0.002 40.814 40.800 0.021 0.000 0.961 181 D HN 0.401 nan 8.370 nan 0.000 0.460 182 E N 0.302 120.519 120.200 0.027 0.000 2.442 182 E HA 0.148 4.498 4.350 0.000 0.000 0.195 182 E C 0.583 177.196 176.600 0.020 0.000 1.030 182 E CA -0.027 56.386 56.400 0.021 0.000 0.869 182 E CB -0.108 29.600 29.700 0.013 0.000 0.857 182 E HN 0.129 nan 8.360 nan 0.000 0.505 183 A N 2.208 125.044 122.820 0.027 0.000 2.540 183 A HA 0.077 4.397 4.320 0.000 0.000 0.239 183 A C 0.309 177.893 177.584 -0.001 0.000 1.061 183 A CA 0.423 52.467 52.037 0.012 0.000 0.758 183 A CB 0.256 19.274 19.000 0.031 0.000 0.991 183 A HN -0.166 nan 8.150 nan 0.000 0.502 184 K N 1.239 121.599 120.400 -0.068 0.000 2.378 184 K HA 0.705 5.025 4.320 0.000 0.000 0.252 184 K C 0.037 176.466 176.600 -0.284 0.000 0.931 184 K CA 0.005 56.221 56.287 -0.118 0.000 0.794 184 K CB 2.235 34.700 32.500 -0.059 0.000 1.181 184 K HN 1.010 nan 8.250 nan 0.000 0.425 185 G N 1.212 109.692 108.800 -0.533 0.000 2.721 185 G HA2 0.528 4.488 3.960 0.000 0.000 0.296 185 G HA3 0.528 4.488 3.960 0.000 0.000 0.296 185 G C -1.666 172.962 174.900 -0.452 0.000 1.383 185 G CA -0.530 44.179 45.100 -0.652 0.000 0.788 185 G HN 0.318 nan 8.290 nan 0.000 0.500 186 Q N -0.394 119.264 119.800 -0.237 0.000 2.353 186 Q HA 0.607 4.948 4.340 0.000 0.000 0.268 186 Q C -0.310 175.803 176.000 0.188 0.000 1.045 186 Q CA -0.594 55.233 55.803 0.040 0.000 0.811 186 Q CB 2.214 30.960 28.738 0.012 0.000 1.305 186 Q HN 0.391 nan 8.270 nan 0.000 0.447 187 S N 3.047 118.933 115.700 0.309 0.000 4.139 187 S HA 0.353 4.823 4.470 0.000 0.000 0.215 187 S C -0.176 174.498 174.600 0.123 0.000 1.390 187 S CA -0.308 58.039 58.200 0.245 0.000 0.885 187 S CB -1.058 62.233 63.200 0.152 0.000 1.560 187 S HN 0.522 nan 8.310 nan 0.000 0.449 188 I N 0.000 120.627 120.570 0.096 0.000 2.984 188 I HA 0.000 4.170 4.170 0.000 0.000 0.288 188 I CA 0.000 61.332 61.300 0.053 0.000 1.566 188 I CB 0.000 38.017 38.000 0.028 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494