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_M 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 0.000 176.888 176.870 0.030 0.000 1.165 8 L CA 0.000 54.853 54.840 0.022 0.000 0.813 8 L CB 0.000 42.074 42.059 0.025 0.000 0.961 9 A N 1.415 124.250 122.820 0.025 0.000 2.320 9 A HA 0.751 5.071 4.320 0.001 0.000 0.287 9 A C 0.523 178.126 177.584 0.032 0.000 1.181 9 A CA 0.419 52.474 52.037 0.029 0.000 0.831 9 A CB 0.043 19.054 19.000 0.018 0.000 1.102 9 A HN 1.891 nan 8.150 nan 0.000 0.513 10 T N -1.475 113.108 114.554 0.049 0.000 2.901 10 T HA 0.331 4.682 4.350 0.001 0.000 0.293 10 T C 0.987 175.700 174.700 0.022 0.000 1.084 10 T CA -0.029 62.107 62.100 0.060 0.000 1.008 10 T CB 0.693 69.639 68.868 0.131 0.000 1.170 10 T HN 1.383 nan 8.240 nan 0.000 0.509 11 C N 0.101 119.362 119.300 -0.064 0.000 2.449 11 C HA 0.182 4.643 4.460 0.001 0.000 0.283 11 C C 1.515 176.309 174.990 -0.327 0.000 1.453 11 C CA -0.074 58.808 59.018 -0.226 0.000 1.779 11 C CB -2.358 25.174 27.740 -0.347 0.000 1.779 11 C HN 0.820 nan 8.230 nan 0.000 0.546 12 Y N 1.780 122.111 120.300 0.052 0.000 2.449 12 Y HA 0.488 5.039 4.550 0.001 0.000 0.254 12 Y C 1.527 177.471 175.900 0.072 0.000 1.140 12 Y CA 0.642 58.782 58.100 0.068 0.000 1.272 12 Y CB -0.008 38.514 38.460 0.102 0.000 1.114 12 Y HN 0.614 nan 8.280 nan 0.000 0.525 13 G N -0.155 108.751 108.800 0.177 0.000 2.357 13 G HA2 0.013 3.974 3.960 0.001 0.000 0.643 13 G HA3 0.013 3.974 3.960 0.001 0.000 0.643 13 G C -3.232 171.746 174.900 0.130 0.000 1.358 13 G CA -1.592 43.587 45.100 0.131 0.000 0.986 13 G HN -0.242 nan 8.290 nan 0.000 0.620 14 P HA 0.435 nan 4.420 nan 0.000 0.269 14 P C 0.273 177.643 177.300 0.116 0.000 1.209 14 P CA -0.066 63.086 63.100 0.085 0.000 0.776 14 P CB 1.266 33.005 31.700 0.064 0.000 0.876 15 V N -0.425 119.545 119.914 0.093 0.000 3.001 15 V HA 0.741 4.861 4.120 0.001 0.000 0.314 15 V C -0.065 176.069 176.094 0.066 0.000 1.099 15 V CA -1.008 61.354 62.300 0.103 0.000 0.989 15 V CB 1.734 33.583 31.823 0.043 0.000 1.040 15 V HN 0.605 nan 8.190 nan 0.000 0.434 16 S N 2.369 118.114 115.700 0.075 0.000 2.584 16 S HA 0.533 5.004 4.470 0.001 0.000 0.270 16 S C 1.425 176.045 174.600 0.033 0.000 1.346 16 S CA 0.165 58.397 58.200 0.054 0.000 1.018 16 S CB 1.131 64.369 63.200 0.062 0.000 0.899 16 S HN 2.071 nan 8.310 nan 0.000 0.542 17 A N 1.450 124.286 122.820 0.028 0.000 1.908 17 A HA -0.135 4.186 4.320 0.001 0.000 0.218 17 A C 1.834 179.429 177.584 0.018 0.000 1.181 17 A CA 2.099 54.148 52.037 0.019 0.000 0.627 17 A CB -1.440 17.571 19.000 0.018 0.000 0.818 17 A HN 0.988 nan 8.150 nan 0.000 0.445 18 D N -0.741 119.675 120.400 0.026 0.000 2.117 18 D HA -0.114 4.526 4.640 0.001 0.000 0.197 18 D C 1.811 178.126 176.300 0.026 0.000 0.987 18 D CA 1.429 55.445 54.000 0.028 0.000 0.829 18 D CB -0.079 40.743 40.800 0.036 0.000 0.961 18 D HN 0.147 nan 8.370 nan 0.000 0.460 19 V N 0.156 120.087 119.914 0.028 0.000 2.307 19 V HA -0.222 3.898 4.120 0.001 0.000 0.245 19 V C 2.389 178.465 176.094 -0.030 0.000 1.045 19 V CA 1.692 63.997 62.300 0.009 0.000 1.024 19 V CB -0.453 31.381 31.823 0.020 0.000 0.651 19 V HN 0.269 nan 8.190 nan 0.000 0.449 20 M N 0.527 120.111 119.600 -0.027 0.000 2.159 20 M HA -0.086 4.395 4.480 0.001 0.000 0.263 20 M C 2.029 178.319 176.300 -0.016 0.000 1.063 20 M CA 2.113 57.394 55.300 -0.031 0.000 1.110 20 M CB -0.686 31.904 32.600 -0.017 0.000 1.374 20 M HN 0.280 nan 8.290 nan 0.000 0.411 21 A N -0.313 122.505 122.820 -0.004 0.000 1.902 21 A HA -0.197 4.124 4.320 0.001 0.000 0.217 21 A C 2.153 179.738 177.584 0.003 0.000 1.181 21 A CA 1.955 53.993 52.037 0.002 0.000 0.623 21 A CB -0.616 18.389 19.000 0.008 0.000 0.818 21 A HN 0.566 nan 8.150 nan 0.000 0.443 22 K N -0.226 120.177 120.400 0.005 0.000 2.057 22 K HA -0.070 4.250 4.320 0.001 0.000 0.207 22 K C 2.254 178.855 176.600 0.002 0.000 1.049 22 K CA 1.214 57.507 56.287 0.010 0.000 0.931 22 K CB -0.338 32.174 32.500 0.021 0.000 0.714 22 K HN 0.434 nan 8.250 nan 0.000 0.440 23 A N 1.495 124.305 122.820 -0.016 0.000 1.972 23 A HA -0.191 4.130 4.320 0.001 0.000 0.219 23 A C 2.075 179.651 177.584 -0.014 0.000 1.169 23 A CA 1.292 53.314 52.037 -0.025 0.000 0.635 23 A CB -0.320 18.645 19.000 -0.059 0.000 0.810 23 A HN 0.245 nan 8.150 nan 0.000 0.446 24 E N 0.599 120.793 120.200 -0.010 0.000 2.204 24 E HA -0.173 4.178 4.350 0.001 0.000 0.195 24 E C 0.934 177.533 176.600 -0.001 0.000 0.990 24 E CA 1.299 57.696 56.400 -0.005 0.000 0.821 24 E CB -0.272 29.426 29.700 -0.003 0.000 0.750 24 E HN 0.794 nan 8.360 nan 0.000 0.477 25 N N -0.239 118.462 118.700 0.002 0.000 2.280 25 N HA 0.059 4.799 4.740 0.001 0.000 0.192 25 N C -0.311 175.202 175.510 0.006 0.000 1.109 25 N CA -0.399 52.654 53.050 0.004 0.000 0.855 25 N CB 0.583 39.074 38.487 0.007 0.000 0.974 25 N HN 0.012 nan 8.380 nan 0.000 0.482 26 I N 1.452 122.025 120.570 0.006 0.000 2.452 26 I HA 0.067 4.238 4.170 0.001 0.000 0.287 26 I C 1.167 177.287 176.117 0.005 0.000 1.079 26 I CA 0.389 61.696 61.300 0.010 0.000 1.387 26 I CB 0.925 38.932 38.000 0.012 0.000 1.404 26 I HN 0.129 nan 8.210 nan 0.000 0.522 27 R N 4.299 124.801 120.500 0.004 0.000 2.307 27 R HA 0.285 4.625 4.340 0.001 0.000 0.200 27 R C -0.278 176.016 176.300 -0.010 0.000 0.893 27 R CA -0.045 56.052 56.100 -0.005 0.000 1.042 27 R CB 0.511 30.804 30.300 -0.010 0.000 1.059 27 R HN 0.438 nan 8.270 nan 0.000 0.530 28 L N 0.856 122.079 121.223 0.000 0.000 2.436 28 L HA 0.468 4.808 4.340 0.001 0.000 0.268 28 L C -1.689 175.193 176.870 0.021 0.000 0.974 28 L CA -1.039 53.800 54.840 -0.002 0.000 0.826 28 L CB 1.980 44.032 42.059 -0.013 0.000 1.291 28 L HN -0.145 nan 8.230 nan 0.000 0.406 29 L N 6.144 127.373 121.223 0.010 0.000 2.298 29 L HA 0.651 4.991 4.340 0.001 0.000 0.284 29 L C -1.151 175.714 176.870 -0.009 0.000 1.013 29 L CA -0.011 54.833 54.840 0.007 0.000 0.824 29 L CB 1.010 43.068 42.059 -0.002 0.000 1.221 29 L HN 0.574 nan 8.230 nan 0.000 0.418 30 I N 6.167 126.720 120.570 -0.029 0.000 2.359 30 I HA 0.380 4.550 4.170 0.001 0.000 0.294 30 I C -0.694 175.205 176.117 -0.363 0.000 0.987 30 I CA -0.537 60.695 61.300 -0.112 0.000 1.225 30 I CB 1.349 39.355 38.000 0.009 0.000 1.366 30 I HN 0.485 nan 8.210 nan 0.000 0.466 31 L N 4.931 125.984 121.223 -0.283 0.000 2.362 31 L HA 0.446 4.786 4.340 0.001 0.000 0.275 31 L C -0.395 176.326 176.870 -0.247 0.000 0.998 31 L CA -0.804 53.866 54.840 -0.284 0.000 0.820 31 L CB 1.903 43.904 42.059 -0.097 0.000 1.270 31 L HN 0.504 nan 8.230 nan 0.000 0.415 32 D N 1.175 121.419 120.400 -0.259 0.000 2.360 32 D HA 0.226 4.867 4.640 0.001 0.000 0.242 32 D C 0.417 176.728 176.300 0.019 0.000 1.184 32 D CA -0.227 53.743 54.000 -0.050 0.000 0.930 32 D CB 1.729 42.548 40.800 0.032 0.000 1.161 32 D HN 0.179 nan 8.370 nan 0.000 0.447 33 V N 0.694 120.649 119.914 0.069 0.000 2.543 33 V HA 0.042 4.163 4.120 0.001 0.000 0.232 33 V C 0.272 176.406 176.094 0.067 0.000 1.087 33 V CA 0.567 62.931 62.300 0.107 0.000 1.113 33 V CB -0.376 31.537 31.823 0.151 0.000 0.779 33 V HN 0.585 nan 8.190 nan 0.000 0.495 34 D N 1.041 121.469 120.400 0.047 0.000 2.382 34 D HA 0.356 4.997 4.640 0.001 0.000 0.259 34 D C 1.082 177.395 176.300 0.022 0.000 1.224 34 D CA 1.359 55.368 54.000 0.015 0.000 0.894 34 D CB 0.940 41.748 40.800 0.013 0.000 1.127 34 D HN 0.623 nan 8.370 nan 0.000 0.487 35 G N 1.280 110.086 108.800 0.010 0.000 2.195 35 G HA2 -0.292 3.668 3.960 0.001 0.000 0.246 35 G HA3 -0.292 3.668 3.960 0.001 0.000 0.246 35 G C 0.806 175.722 174.900 0.027 0.000 0.984 35 G CA 0.270 45.382 45.100 0.019 0.000 0.633 35 G HN 0.476 nan 8.290 nan 0.000 0.525 36 V N -0.183 119.750 119.914 0.032 0.000 3.134 36 V HA 0.352 4.472 4.120 0.001 0.000 0.222 36 V C 2.293 178.417 176.094 0.050 0.000 1.247 36 V CA 1.214 63.535 62.300 0.035 0.000 1.281 36 V CB -0.100 31.738 31.823 0.026 0.000 1.169 36 V HN 0.185 nan 8.190 nan 0.000 0.512 37 L N 1.148 122.419 121.223 0.080 0.000 2.554 37 L HA 0.192 4.533 4.340 0.001 0.000 0.226 37 L C 0.953 177.875 176.870 0.086 0.000 1.137 37 L CA 0.655 55.585 54.840 0.149 0.000 0.863 37 L CB 0.115 42.348 42.059 0.289 0.000 0.985 37 L HN 0.517 nan 8.230 nan 0.000 0.451 38 S N -2.558 113.140 115.700 -0.003 0.000 2.697 38 S HA 0.239 4.710 4.470 0.001 0.000 0.289 38 S C 0.018 174.604 174.600 -0.024 0.000 1.149 38 S CA -0.515 57.642 58.200 -0.072 0.000 0.850 38 S CB 1.530 64.623 63.200 -0.179 0.000 1.151 38 S HN 0.161 nan 8.310 nan 0.000 0.491 39 D N -0.786 119.601 120.400 -0.021 0.000 2.319 39 D HA 0.248 4.888 4.640 0.001 0.000 0.230 39 D C 1.332 177.623 176.300 -0.015 0.000 1.094 39 D CA 0.564 54.560 54.000 -0.007 0.000 0.856 39 D CB -0.597 40.206 40.800 0.004 0.000 0.915 39 D HN 1.438 nan 8.370 nan 0.000 0.517 40 G N -0.016 108.769 108.800 -0.025 0.000 2.157 40 G HA2 -0.242 3.719 3.960 0.001 0.000 0.248 40 G HA3 -0.242 3.719 3.960 0.001 0.000 0.248 40 G C 0.005 174.873 174.900 -0.054 0.000 0.979 40 G CA 0.149 45.232 45.100 -0.028 0.000 0.650 40 G HN 0.404 nan 8.290 nan 0.000 0.529 41 L N 1.295 122.475 121.223 -0.071 0.000 2.312 41 L HA 0.585 4.926 4.340 0.001 0.000 0.281 41 L C 0.291 177.070 176.870 -0.151 0.000 1.070 41 L CA -0.984 53.761 54.840 -0.158 0.000 0.805 41 L CB 1.112 43.029 42.059 -0.237 0.000 1.174 41 L HN -0.042 nan 8.230 nan 0.000 0.434 42 I N 3.109 123.550 120.570 -0.215 0.000 2.382 42 I HA 0.258 4.429 4.170 0.001 0.000 0.286 42 I C -0.577 175.422 176.117 -0.198 0.000 1.002 42 I CA -0.560 60.672 61.300 -0.113 0.000 1.135 42 I CB 1.131 39.094 38.000 -0.062 0.000 1.288 42 I HN 0.378 nan 8.210 nan 0.000 0.448 43 Y N 6.477 126.760 120.300 -0.027 0.000 2.341 43 Y HA 0.534 5.085 4.550 0.001 0.000 0.340 43 Y C 0.379 176.273 175.900 -0.009 0.000 0.997 43 Y CA -0.261 57.828 58.100 -0.018 0.000 1.149 43 Y CB 1.345 39.793 38.460 -0.021 0.000 1.171 43 Y HN 0.410 nan 8.280 nan 0.000 0.494 44 M N 2.735 122.393 119.600 0.097 0.000 2.395 44 M HA 0.641 5.122 4.480 0.001 0.000 0.307 44 M C 0.142 176.478 176.300 0.060 0.000 1.091 44 M CA -0.578 54.759 55.300 0.061 0.000 0.919 44 M CB 2.407 35.020 32.600 0.022 0.000 1.662 44 M HN 0.800 nan 8.290 nan 0.000 0.440 45 G N 0.500 109.330 108.800 0.050 0.000 2.685 45 G HA2 0.368 4.328 3.960 0.001 0.000 0.298 45 G HA3 0.368 4.328 3.960 0.001 0.000 0.298 45 G C 0.029 174.945 174.900 0.028 0.000 1.277 45 G CA -0.574 44.550 45.100 0.041 0.000 0.986 45 G HN 0.705 nan 8.290 nan 0.000 0.487 46 N N -0.380 118.334 118.700 0.023 0.000 2.396 46 N HA -0.076 4.665 4.740 0.001 0.000 0.180 46 N C 1.231 176.750 175.510 0.016 0.000 1.028 46 N CA 0.659 53.719 53.050 0.017 0.000 0.893 46 N CB 0.063 38.559 38.487 0.015 0.000 0.967 46 N HN 0.558 nan 8.380 nan 0.000 0.440 47 N N -0.218 118.492 118.700 0.017 0.000 2.313 47 N HA 0.174 4.915 4.740 0.001 0.000 0.207 47 N C 0.715 176.236 175.510 0.017 0.000 1.141 47 N CA 0.263 53.322 53.050 0.015 0.000 0.830 47 N CB 0.549 39.045 38.487 0.014 0.000 1.008 47 N HN 0.117 nan 8.380 nan 0.000 0.481 48 G N 0.943 109.755 108.800 0.020 0.000 2.148 48 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 48 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 48 G C -0.278 174.638 174.900 0.027 0.000 0.981 48 G CA -0.078 45.035 45.100 0.022 0.000 0.670 48 G HN 0.391 nan 8.290 nan 0.000 0.528 49 E N 0.421 120.638 120.200 0.029 0.000 2.415 49 E HA 0.484 4.834 4.350 0.001 0.000 0.262 49 E C 0.411 177.039 176.600 0.047 0.000 1.038 49 E CA 0.427 56.848 56.400 0.034 0.000 0.921 49 E CB 0.827 30.546 29.700 0.032 0.000 0.950 49 E HN 0.517 nan 8.360 nan 0.000 0.438 50 E N 2.487 122.717 120.200 0.051 0.000 2.292 50 E HA 0.414 4.765 4.350 0.001 0.000 0.272 50 E C -1.407 175.237 176.600 0.073 0.000 0.881 50 E CA -0.557 55.885 56.400 0.070 0.000 0.754 50 E CB 0.935 30.671 29.700 0.060 0.000 1.201 50 E HN 0.394 nan 8.360 nan 0.000 0.425 51 L N 2.749 124.035 121.223 0.106 0.000 2.323 51 L HA 0.664 5.005 4.340 0.001 0.000 0.265 51 L C -0.416 176.518 176.870 0.106 0.000 1.012 51 L CA -0.950 53.929 54.840 0.065 0.000 0.820 51 L CB 2.187 44.214 42.059 -0.053 0.000 1.334 51 L HN 0.419 nan 8.230 nan 0.000 0.427 52 K N 0.712 121.118 120.400 0.011 0.000 2.498 52 K HA 0.762 5.083 4.320 0.001 0.000 0.254 52 K C -1.592 174.855 176.600 -0.256 0.000 0.933 52 K CA -0.587 55.641 56.287 -0.097 0.000 0.806 52 K CB 2.423 34.795 32.500 -0.213 0.000 1.301 52 K HN 0.695 nan 8.250 nan 0.000 0.432 53 A N 3.663 126.312 122.820 -0.286 0.000 2.292 53 A HA 0.685 5.005 4.320 0.001 0.000 0.319 53 A C -1.188 176.141 177.584 -0.425 0.000 1.206 53 A CA -0.452 51.439 52.037 -0.244 0.000 0.835 53 A CB 0.019 18.957 19.000 -0.102 0.000 1.164 53 A HN 0.531 nan 8.150 nan 0.000 0.505 54 F N 0.598 120.564 119.950 0.027 0.000 2.523 54 F HA 0.438 4.966 4.527 0.001 0.000 0.329 54 F C 0.573 176.390 175.800 0.028 0.000 1.061 54 F CA -0.593 57.425 58.000 0.030 0.000 0.967 54 F CB 2.025 41.041 39.000 0.027 0.000 1.218 54 F HN 0.666 nan 8.300 nan 0.000 0.480 55 N N 0.015 118.857 118.700 0.238 0.000 2.408 55 N HA 0.348 5.088 4.740 0.001 0.000 0.280 55 N C 0.729 176.320 175.510 0.135 0.000 1.002 55 N CA -0.542 52.594 53.050 0.144 0.000 0.907 55 N CB 1.623 40.175 38.487 0.110 0.000 1.161 55 N HN 0.556 nan 8.380 nan 0.000 0.488 56 V N 2.112 122.091 119.914 0.108 0.000 2.594 56 V HA -0.147 3.973 4.120 0.001 0.000 0.253 56 V C 2.178 178.342 176.094 0.116 0.000 1.069 56 V CA 1.336 63.696 62.300 0.100 0.000 1.082 56 V CB -0.640 31.230 31.823 0.078 0.000 0.680 56 V HN 0.718 nan 8.190 nan 0.000 0.469 57 R N 0.472 121.034 120.500 0.102 0.000 2.081 57 R HA -0.162 4.178 4.340 0.001 0.000 0.235 57 R C 2.079 178.469 176.300 0.150 0.000 1.131 57 R CA 2.139 58.306 56.100 0.111 0.000 0.960 57 R CB -0.411 29.940 30.300 0.086 0.000 0.856 57 R HN 0.584 nan 8.270 nan 0.000 0.436 58 D N -0.656 119.820 120.400 0.127 0.000 2.117 58 D HA -0.093 4.548 4.640 0.001 0.000 0.197 58 D C 1.735 178.099 176.300 0.107 0.000 0.987 58 D CA 1.490 55.560 54.000 0.116 0.000 0.829 58 D CB -0.546 40.322 40.800 0.113 0.000 0.961 58 D HN 0.487 nan 8.370 nan 0.000 0.460 59 G N -0.023 108.840 108.800 0.105 0.000 2.476 59 G HA2 -0.339 3.621 3.960 0.001 0.000 0.218 59 G HA3 -0.339 3.621 3.960 0.001 0.000 0.218 59 G C 1.630 176.584 174.900 0.090 0.000 1.164 59 G CA 0.841 45.985 45.100 0.072 0.000 0.768 59 G HN 0.309 nan 8.290 nan 0.000 0.560 60 Y N 1.896 122.210 120.300 0.024 0.000 2.181 60 Y HA -0.045 4.505 4.550 0.001 0.000 0.288 60 Y C 2.801 178.717 175.900 0.026 0.000 1.146 60 Y CA 1.702 59.817 58.100 0.024 0.000 1.164 60 Y CB -0.414 38.064 38.460 0.030 0.000 0.982 60 Y HN 0.141 nan 8.280 nan 0.000 0.515 61 G N 0.088 109.000 108.800 0.188 0.000 2.402 61 G HA2 -0.238 3.722 3.960 0.001 0.000 0.216 61 G HA3 -0.238 3.722 3.960 0.001 0.000 0.216 61 G C 1.684 176.589 174.900 0.009 0.000 1.162 61 G CA 1.227 46.392 45.100 0.108 0.000 0.777 61 G HN 0.483 nan 8.290 nan 0.000 0.539 62 I N 0.063 120.637 120.570 0.006 0.000 2.226 62 I HA -0.119 4.051 4.170 0.001 0.000 0.245 62 I C 2.952 179.036 176.117 -0.055 0.000 1.100 62 I CA 0.662 61.952 61.300 -0.017 0.000 1.374 62 I CB -0.097 37.896 38.000 -0.011 0.000 1.057 62 I HN -0.024 nan 8.210 nan 0.000 0.413 63 R N 0.256 120.699 120.500 -0.095 0.000 2.091 63 R HA -0.144 4.196 4.340 0.001 0.000 0.238 63 R C 2.356 178.554 176.300 -0.169 0.000 1.136 63 R CA 1.391 57.408 56.100 -0.138 0.000 0.959 63 R CB -1.431 28.759 30.300 -0.184 0.000 0.856 63 R HN 0.419 nan 8.270 nan 0.000 0.437 64 C N 0.058 119.223 119.300 -0.225 0.000 2.432 64 C HA -0.047 4.414 4.460 0.001 0.000 0.277 64 C C 2.883 177.823 174.990 -0.083 0.000 1.249 64 C CA 0.761 59.672 59.018 -0.177 0.000 1.725 64 C CB -1.136 26.507 27.740 -0.163 0.000 2.028 64 C HN 0.555 nan 8.230 nan 0.000 0.477 65 A N 0.308 123.095 122.820 -0.055 0.000 1.877 65 A HA -0.121 4.200 4.320 0.001 0.000 0.216 65 A C 2.128 179.696 177.584 -0.027 0.000 1.186 65 A CA 1.537 53.558 52.037 -0.028 0.000 0.620 65 A CB -0.699 18.293 19.000 -0.014 0.000 0.822 65 A HN 0.609 nan 8.150 nan 0.000 0.443 66 L N -0.111 121.093 121.223 -0.032 0.000 2.046 66 L HA -0.155 4.186 4.340 0.001 0.000 0.208 66 L C 2.674 179.529 176.870 -0.025 0.000 1.077 66 L CA 1.811 56.638 54.840 -0.022 0.000 0.747 66 L CB -0.680 41.365 42.059 -0.022 0.000 0.896 66 L HN 0.654 nan 8.230 nan 0.000 0.432 67 T N -5.497 109.032 114.554 -0.041 0.000 3.169 67 T HA 0.068 4.419 4.350 0.001 0.000 0.250 67 T C 0.969 175.651 174.700 -0.031 0.000 1.111 67 T CA 0.183 62.260 62.100 -0.038 0.000 1.010 67 T CB 0.104 68.940 68.868 -0.054 0.000 0.984 67 T HN 0.089 nan 8.240 nan 0.000 0.537 68 S N 1.697 117.380 115.700 -0.027 0.000 2.661 68 S HA 0.312 4.782 4.470 0.001 0.000 0.245 68 S C -0.111 174.481 174.600 -0.012 0.000 1.117 68 S CA -0.467 57.721 58.200 -0.019 0.000 1.091 68 S CB -0.130 63.059 63.200 -0.018 0.000 0.887 68 S HN 0.515 nan 8.310 nan 0.000 0.491 69 D N 1.350 121.743 120.400 -0.011 0.000 2.870 69 D HA -0.172 4.468 4.640 0.001 0.000 0.228 69 D C -0.706 175.589 176.300 -0.008 0.000 1.147 69 D CA 0.701 54.697 54.000 -0.008 0.000 0.757 69 D CB -1.406 39.390 40.800 -0.006 0.000 1.091 69 D HN 0.553 nan 8.370 nan 0.000 0.429 70 I N 0.788 121.353 120.570 -0.009 0.000 2.411 70 I HA 0.206 4.377 4.170 0.001 0.000 0.284 70 I C 0.590 176.702 176.117 -0.008 0.000 1.012 70 I CA -0.942 60.353 61.300 -0.008 0.000 1.119 70 I CB 1.494 39.490 38.000 -0.006 0.000 1.261 70 I HN -0.143 nan 8.210 nan 0.000 0.448 71 E N 4.720 124.912 120.200 -0.014 0.000 2.383 71 E HA 0.298 4.648 4.350 0.001 0.000 0.264 71 E C -0.759 175.834 176.600 -0.011 0.000 1.050 71 E CA -0.092 56.300 56.400 -0.015 0.000 0.896 71 E CB 2.085 31.747 29.700 -0.063 0.000 0.982 71 E HN 0.219 nan 8.360 nan 0.000 0.424 72 V N 1.902 121.826 119.914 0.016 0.000 2.487 72 V HA 0.598 4.718 4.120 0.001 0.000 0.298 72 V C -0.087 176.045 176.094 0.064 0.000 1.028 72 V CA -0.688 61.627 62.300 0.025 0.000 0.860 72 V CB 1.538 33.372 31.823 0.019 0.000 0.991 72 V HN 0.733 nan 8.190 nan 0.000 0.427 73 A N 5.714 128.569 122.820 0.058 0.000 2.380 73 A HA 0.955 5.276 4.320 0.001 0.000 0.315 73 A C -0.970 176.677 177.584 0.106 0.000 1.101 73 A CA -0.655 51.462 52.037 0.134 0.000 0.771 73 A CB 1.359 20.452 19.000 0.155 0.000 1.287 73 A HN 0.734 nan 8.150 nan 0.000 0.436 74 I N 1.214 121.885 120.570 0.168 0.000 2.509 74 I HA 0.452 4.623 4.170 0.001 0.000 0.293 74 I C -1.112 175.139 176.117 0.223 0.000 1.020 74 I CA -0.381 60.997 61.300 0.130 0.000 1.088 74 I CB 1.909 39.970 38.000 0.101 0.000 1.267 74 I HN 0.478 nan 8.210 nan 0.000 0.430 75 I N 4.681 125.340 120.570 0.149 0.000 2.468 75 I HA 0.309 4.480 4.170 0.001 0.000 0.284 75 I C -0.417 175.788 176.117 0.145 0.000 1.038 75 I CA -0.252 61.158 61.300 0.183 0.000 1.083 75 I CB 2.111 40.206 38.000 0.157 0.000 1.223 75 I HN 0.445 nan 8.210 nan 0.000 0.443 76 T N 2.924 117.566 114.554 0.147 0.000 2.876 76 T HA 0.471 4.822 4.350 0.001 0.000 0.289 76 T C 1.041 175.803 174.700 0.104 0.000 1.014 76 T CA -0.173 61.997 62.100 0.117 0.000 0.986 76 T CB 1.795 70.730 68.868 0.111 0.000 1.021 76 T HN 0.722 nan 8.240 nan 0.000 0.458 77 G N 3.072 111.923 108.800 0.085 0.000 2.421 77 G HA2 0.040 4.001 3.960 0.001 0.000 0.217 77 G HA3 0.040 4.001 3.960 0.001 0.000 0.217 77 G C 0.799 175.736 174.900 0.061 0.000 1.143 77 G CA 0.342 45.483 45.100 0.068 0.000 0.784 77 G HN 0.643 nan 8.290 nan 0.000 0.541 78 R N -0.550 119.987 120.500 0.062 0.000 2.541 78 R HA 0.599 4.939 4.340 0.001 0.000 0.263 78 R C -0.474 175.865 176.300 0.064 0.000 1.112 78 R CA -0.430 55.704 56.100 0.056 0.000 1.170 78 R CB 0.683 31.013 30.300 0.050 0.000 1.167 78 R HN 0.061 nan 8.270 nan 0.000 0.582 79 K N 0.085 120.519 120.400 0.057 0.000 2.535 79 K HA 0.577 4.897 4.320 0.001 0.000 0.250 79 K C -2.071 174.561 176.600 0.054 0.000 0.948 79 K CA -0.434 55.887 56.287 0.057 0.000 0.796 79 K CB 1.999 34.529 32.500 0.049 0.000 1.216 79 K HN 0.695 nan 8.250 nan 0.000 0.432 80 A N 3.356 126.212 122.820 0.061 0.000 2.517 80 A HA 0.318 4.638 4.320 0.001 0.000 0.297 80 A C -0.118 177.501 177.584 0.059 0.000 1.050 80 A CA -0.709 51.365 52.037 0.062 0.000 0.694 80 A CB 1.697 20.744 19.000 0.077 0.000 1.277 80 A HN 0.769 nan 8.150 nan 0.000 0.400 81 K N 1.411 121.839 120.400 0.047 0.000 2.063 81 K HA -0.192 4.129 4.320 0.001 0.000 0.208 81 K C 1.794 178.423 176.600 0.048 0.000 1.048 81 K CA 2.686 58.995 56.287 0.037 0.000 0.928 81 K CB -0.817 31.700 32.500 0.028 0.000 0.713 81 K HN 1.028 nan 8.250 nan 0.000 0.442 82 L N -1.340 119.927 121.223 0.073 0.000 2.081 82 L HA -0.129 4.212 4.340 0.001 0.000 0.212 82 L C 1.878 178.825 176.870 0.129 0.000 1.080 82 L CA 1.668 56.572 54.840 0.106 0.000 0.754 82 L CB -1.151 40.993 42.059 0.142 0.000 0.893 82 L HN -0.060 nan 8.230 nan 0.000 0.433 83 V N 0.185 120.183 119.914 0.141 0.000 2.427 83 V HA -0.199 3.921 4.120 0.001 0.000 0.248 83 V C 2.678 178.782 176.094 0.017 0.000 1.051 83 V CA 1.961 64.339 62.300 0.131 0.000 1.048 83 V CB -0.767 31.152 31.823 0.160 0.000 0.666 83 V HN 0.543 nan 8.190 nan 0.000 0.456 84 E N 0.128 120.336 120.200 0.013 0.000 2.077 84 E HA -0.245 4.105 4.350 0.001 0.000 0.193 84 E C 1.957 178.533 176.600 -0.041 0.000 0.989 84 E CA 1.566 57.954 56.400 -0.020 0.000 0.800 84 E CB -0.218 29.473 29.700 -0.015 0.000 0.746 84 E HN 0.605 nan 8.360 nan 0.000 0.452 85 D N 0.297 120.680 120.400 -0.028 0.000 2.097 85 D HA -0.165 4.476 4.640 0.001 0.000 0.195 85 D C 1.956 178.202 176.300 -0.091 0.000 0.989 85 D CA 0.972 54.948 54.000 -0.040 0.000 0.827 85 D CB -0.224 40.570 40.800 -0.009 0.000 0.966 85 D HN -0.051 nan 8.370 nan 0.000 0.456 86 R N 0.666 121.074 120.500 -0.154 0.000 2.091 86 R HA -0.084 4.256 4.340 0.001 0.000 0.238 86 R C 2.118 178.258 176.300 -0.267 0.000 1.136 86 R CA 1.371 57.269 56.100 -0.336 0.000 0.959 86 R CB -1.005 28.789 30.300 -0.844 0.000 0.856 86 R HN 0.206 nan 8.270 nan 0.000 0.437 87 C N -0.301 118.885 119.300 -0.189 0.000 2.440 87 C HA 0.100 4.561 4.460 0.001 0.000 0.278 87 C C 2.751 177.682 174.990 -0.097 0.000 1.295 87 C CA 0.624 59.566 59.018 -0.127 0.000 1.738 87 C CB -1.227 26.462 27.740 -0.085 0.000 1.987 87 C HN 0.667 nan 8.230 nan 0.000 0.492 88 A N 0.364 123.132 122.820 -0.088 0.000 1.930 88 A HA -0.148 4.173 4.320 0.001 0.000 0.217 88 A C 2.184 179.729 177.584 -0.066 0.000 1.175 88 A CA 2.355 54.351 52.037 -0.068 0.000 0.627 88 A CB -1.008 17.958 19.000 -0.057 0.000 0.815 88 A HN 0.549 nan 8.150 nan 0.000 0.443 89 T N 0.451 114.958 114.554 -0.079 0.000 2.684 89 T HA -0.082 4.268 4.350 0.001 0.000 0.267 89 T C 1.570 176.230 174.700 -0.066 0.000 1.036 89 T CA 1.545 63.603 62.100 -0.069 0.000 1.148 89 T CB -0.304 68.514 68.868 -0.083 0.000 0.863 89 T HN 0.378 nan 8.240 nan 0.000 0.436 90 L N 0.126 121.298 121.223 -0.084 0.000 2.558 90 L HA 0.281 4.622 4.340 0.001 0.000 0.225 90 L C 1.852 178.688 176.870 -0.056 0.000 1.128 90 L CA 0.282 55.079 54.840 -0.071 0.000 0.868 90 L CB -0.387 41.620 42.059 -0.087 0.000 1.006 90 L HN 0.493 nan 8.230 nan 0.000 0.454 91 G N 1.347 110.115 108.800 -0.054 0.000 2.160 91 G HA2 -0.295 3.666 3.960 0.001 0.000 0.251 91 G HA3 -0.295 3.666 3.960 0.001 0.000 0.251 91 G C 0.171 175.051 174.900 -0.032 0.000 1.008 91 G CA -0.113 44.962 45.100 -0.043 0.000 0.724 91 G HN 0.311 nan 8.290 nan 0.000 0.514 92 I N 1.317 121.865 120.570 -0.036 0.000 2.471 92 I HA 0.334 4.504 4.170 0.001 0.000 0.286 92 I C 1.643 177.738 176.117 -0.036 0.000 1.079 92 I CA 0.784 62.079 61.300 -0.008 0.000 1.398 92 I CB 1.260 39.255 38.000 -0.009 0.000 1.403 92 I HN 0.247 nan 8.210 nan 0.000 0.530 93 T N 0.099 114.629 114.554 -0.040 0.000 3.084 93 T HA 0.243 4.594 4.350 0.001 0.000 0.270 93 T C 0.106 174.554 174.700 -0.421 0.000 1.008 93 T CA -0.226 61.748 62.100 -0.209 0.000 0.900 93 T CB -0.305 68.408 68.868 -0.258 0.000 1.084 93 T HN 0.501 nan 8.240 nan 0.000 0.538 94 H N 1.021 120.069 119.070 -0.036 0.000 2.792 94 H HA 0.704 5.260 4.556 0.001 0.000 0.298 94 H C -1.254 174.054 175.328 -0.032 0.000 1.042 94 H CA -0.804 55.222 56.048 -0.037 0.000 1.300 94 H CB 1.403 31.215 29.762 0.083 0.000 1.431 94 H HN 0.145 nan 8.280 nan 0.000 0.496 95 L N 3.759 124.900 121.223 -0.136 0.000 2.439 95 L HA 0.445 4.785 4.340 0.001 0.000 0.270 95 L C -1.997 174.728 176.870 -0.241 0.000 0.972 95 L CA -0.696 54.102 54.840 -0.071 0.000 0.836 95 L CB 0.791 42.816 42.059 -0.058 0.000 1.255 95 L HN 0.457 nan 8.230 nan 0.000 0.404 96 Y N 3.736 124.076 120.300 0.066 0.000 2.338 96 Y HA 0.600 5.150 4.550 0.001 0.000 0.328 96 Y C 0.009 175.946 175.900 0.062 0.000 0.965 96 Y CA -0.521 57.618 58.100 0.065 0.000 1.208 96 Y CB 1.541 40.049 38.460 0.081 0.000 1.132 96 Y HN 0.524 nan 8.280 nan 0.000 0.469 97 Q N 0.715 120.608 119.800 0.154 0.000 2.241 97 Q HA 0.533 4.873 4.340 0.001 0.000 0.262 97 Q C 0.630 176.693 176.000 0.106 0.000 1.014 97 Q CA -0.558 55.315 55.803 0.116 0.000 0.885 97 Q CB 2.063 30.847 28.738 0.076 0.000 1.311 97 Q HN 0.975 nan 8.270 nan 0.000 0.461 98 G N 1.376 110.229 108.800 0.087 0.000 2.249 98 G HA2 -0.298 3.662 3.960 0.001 0.000 0.273 98 G HA3 -0.298 3.662 3.960 0.001 0.000 0.273 98 G C -0.139 174.806 174.900 0.076 0.000 1.036 98 G CA 0.664 45.806 45.100 0.071 0.000 0.824 98 G HN 0.408 nan 8.290 nan 0.000 0.504 99 Q N -0.034 119.820 119.800 0.090 0.000 2.425 99 Q HA 0.699 5.039 4.340 0.001 0.000 0.254 99 Q C 0.882 176.921 176.000 0.065 0.000 1.032 99 Q CA -0.097 55.757 55.803 0.085 0.000 0.798 99 Q CB 1.072 29.879 28.738 0.114 0.000 1.210 99 Q HN 0.075 nan 8.270 nan 0.000 0.491 100 S N 2.594 118.322 115.700 0.047 0.000 2.540 100 S HA 0.163 4.633 4.470 0.001 0.000 0.218 100 S C 0.010 174.622 174.600 0.020 0.000 0.977 100 S CA -0.209 58.011 58.200 0.034 0.000 0.918 100 S CB 0.095 63.312 63.200 0.029 0.000 0.806 100 S HN 0.548 nan 8.310 nan 0.000 0.496 101 N N 1.917 120.629 118.700 0.020 0.000 2.707 101 N HA 0.231 4.971 4.740 0.001 0.000 0.235 101 N C 0.491 176.002 175.510 0.002 0.000 1.028 101 N CA -0.216 52.837 53.050 0.005 0.000 0.906 101 N CB 0.451 38.941 38.487 0.005 0.000 1.131 101 N HN 0.044 nan 8.380 nan 0.000 0.509 102 K N 2.054 122.447 120.400 -0.013 0.000 2.365 102 K HA 0.046 4.367 4.320 0.001 0.000 0.199 102 K C 1.367 177.953 176.600 -0.025 0.000 1.045 102 K CA 0.519 56.798 56.287 -0.014 0.000 0.962 102 K CB 0.341 32.831 32.500 -0.015 0.000 0.759 102 K HN 0.476 nan 8.250 nan 0.000 0.469 103 L N 0.876 122.078 121.223 -0.034 0.000 2.131 103 L HA -0.189 4.151 4.340 0.001 0.000 0.210 103 L C 2.227 179.129 176.870 0.052 0.000 1.092 103 L CA 1.117 55.968 54.840 0.018 0.000 0.759 103 L CB -0.442 41.609 42.059 -0.014 0.000 0.903 103 L HN 0.157 nan 8.230 nan 0.000 0.435 104 I N -0.157 120.419 120.570 0.011 0.000 2.142 104 I HA -0.295 3.875 4.170 0.001 0.000 0.240 104 I C 2.813 178.903 176.117 -0.044 0.000 1.078 104 I CA 1.355 62.655 61.300 0.000 0.000 1.343 104 I CB -0.555 37.453 38.000 0.013 0.000 1.046 104 I HN 0.183 nan 8.210 nan 0.000 0.405 105 A N 0.451 123.202 122.820 -0.115 0.000 1.933 105 A HA -0.242 4.079 4.320 0.001 0.000 0.218 105 A C 2.315 179.677 177.584 -0.370 0.000 1.175 105 A CA 1.371 53.147 52.037 -0.435 0.000 0.628 105 A CB -1.057 17.569 19.000 -0.623 0.000 0.814 105 A HN 0.478 nan 8.150 nan 0.000 0.444 106 F N 1.097 120.882 119.950 -0.276 0.000 2.069 106 F HA -0.219 4.309 4.527 0.001 0.000 0.298 106 F C 2.625 178.344 175.800 -0.134 0.000 1.113 106 F CA 1.916 59.809 58.000 -0.179 0.000 1.214 106 F CB -0.072 38.849 39.000 -0.131 0.000 0.978 106 F HN 0.226 nan 8.300 nan 0.000 0.474 107 S N -0.269 115.336 115.700 -0.159 0.000 2.383 107 S HA -0.268 4.202 4.470 0.001 0.000 0.229 107 S C 1.524 176.021 174.600 -0.172 0.000 1.030 107 S CA 1.636 59.709 58.200 -0.213 0.000 1.002 107 S CB -0.559 62.591 63.200 -0.084 0.000 0.829 107 S HN 0.544 nan 8.310 nan 0.000 0.467 108 D N 1.076 121.411 120.400 -0.109 0.000 2.144 108 D HA -0.034 4.606 4.640 0.001 0.000 0.199 108 D C 1.830 178.121 176.300 -0.014 0.000 0.984 108 D CA 0.810 54.796 54.000 -0.024 0.000 0.834 108 D CB -0.176 40.671 40.800 0.077 0.000 0.955 108 D HN 0.270 nan 8.370 nan 0.000 0.465 109 L N -0.209 120.962 121.223 -0.087 0.000 2.027 109 L HA -0.114 4.226 4.340 0.001 0.000 0.206 109 L C 2.460 179.243 176.870 -0.144 0.000 1.074 109 L CA 0.657 55.462 54.840 -0.059 0.000 0.745 109 L CB -0.256 41.756 42.059 -0.078 0.000 0.898 109 L HN 0.186 nan 8.230 nan 0.000 0.433 110 L N -0.248 120.804 121.223 -0.284 0.000 2.046 110 L HA -0.216 4.125 4.340 0.001 0.000 0.208 110 L C 3.100 179.873 176.870 -0.161 0.000 1.077 110 L CA 1.684 56.355 54.840 -0.282 0.000 0.747 110 L CB -1.115 40.681 42.059 -0.438 0.000 0.896 110 L HN 0.360 nan 8.230 nan 0.000 0.432 111 E N 0.914 121.036 120.200 -0.130 0.000 2.028 111 E HA -0.228 4.123 4.350 0.001 0.000 0.191 111 E C 2.147 178.725 176.600 -0.037 0.000 0.988 111 E CA 1.402 57.758 56.400 -0.073 0.000 0.799 111 E CB -0.491 29.176 29.700 -0.056 0.000 0.755 111 E HN 0.447 nan 8.360 nan 0.000 0.447 112 K N -0.611 119.782 120.400 -0.012 0.000 2.074 112 K HA -0.017 4.303 4.320 0.001 0.000 0.209 112 K C 2.162 178.770 176.600 0.014 0.000 1.048 112 K CA 1.527 57.830 56.287 0.026 0.000 0.926 112 K CB -0.183 32.369 32.500 0.086 0.000 0.713 112 K HN 0.321 nan 8.250 nan 0.000 0.444 113 L N -0.276 120.933 121.223 -0.022 0.000 2.585 113 L HA 0.195 4.535 4.340 0.001 0.000 0.226 113 L C 0.324 177.170 176.870 -0.040 0.000 1.113 113 L CA -0.144 54.674 54.840 -0.037 0.000 0.876 113 L CB 0.172 42.178 42.059 -0.089 0.000 1.072 113 L HN 0.106 nan 8.230 nan 0.000 0.468 114 A N 1.553 124.345 122.820 -0.046 0.000 2.416 114 A HA -0.236 4.084 4.320 0.001 0.000 0.293 114 A C -0.129 177.424 177.584 -0.051 0.000 1.452 114 A CA 0.781 52.791 52.037 -0.046 0.000 0.738 114 A CB -1.946 17.037 19.000 -0.029 0.000 1.123 114 A HN 0.433 nan 8.150 nan 0.000 0.389 115 I N -0.169 120.358 120.570 -0.072 0.000 2.582 115 I HA 0.700 4.870 4.170 0.001 0.000 0.292 115 I C 0.434 176.504 176.117 -0.078 0.000 1.066 115 I CA -0.424 60.837 61.300 -0.065 0.000 1.053 115 I CB 1.828 39.791 38.000 -0.062 0.000 1.241 115 I HN 0.916 nan 8.210 nan 0.000 0.421 116 A N 8.878 131.668 122.820 -0.050 0.000 2.445 116 A HA 0.427 4.748 4.320 0.001 0.000 0.242 116 A C -1.800 175.769 177.584 -0.025 0.000 1.075 116 A CA -1.052 50.960 52.037 -0.042 0.000 0.777 116 A CB -0.243 18.744 19.000 -0.021 0.000 1.013 116 A HN 0.680 nan 8.150 nan 0.000 0.493 117 P HA -0.210 nan 4.420 nan 0.000 0.218 117 P C 0.986 178.342 177.300 0.093 0.000 1.148 117 P CA 1.548 64.701 63.100 0.088 0.000 0.822 117 P CB 0.024 31.801 31.700 0.128 0.000 0.784 118 E N -0.014 120.214 120.200 0.047 0.000 2.338 118 E HA -0.133 4.217 4.350 0.001 0.000 0.197 118 E C 0.733 177.354 176.600 0.035 0.000 1.007 118 E CA 0.788 57.211 56.400 0.037 0.000 0.849 118 E CB -0.955 28.758 29.700 0.022 0.000 0.774 118 E HN 0.310 nan 8.360 nan 0.000 0.506 119 N N 1.047 119.766 118.700 0.032 0.000 2.251 119 N HA 0.121 4.862 4.740 0.001 0.000 0.217 119 N C -0.624 174.908 175.510 0.038 0.000 1.124 119 N CA 0.045 53.110 53.050 0.024 0.000 0.843 119 N CB 1.463 39.954 38.487 0.007 0.000 1.024 119 N HN -0.022 nan 8.380 nan 0.000 0.501 120 V N 0.742 120.699 119.914 0.071 0.000 2.495 120 V HA 0.662 4.782 4.120 0.001 0.000 0.298 120 V C -0.014 176.144 176.094 0.107 0.000 1.031 120 V CA -1.136 61.230 62.300 0.108 0.000 0.871 120 V CB 1.690 33.641 31.823 0.213 0.000 0.988 120 V HN 0.110 nan 8.190 nan 0.000 0.432 121 A N 3.982 126.858 122.820 0.093 0.000 2.312 121 A HA 0.840 5.160 4.320 0.001 0.000 0.328 121 A C -1.428 176.237 177.584 0.135 0.000 1.158 121 A CA -0.522 51.573 52.037 0.096 0.000 0.821 121 A CB 1.005 20.039 19.000 0.058 0.000 1.170 121 A HN 0.917 nan 8.150 nan 0.000 0.490 122 Y N 1.395 121.698 120.300 0.004 0.000 2.386 122 Y HA 0.512 5.063 4.550 0.001 0.000 0.334 122 Y C -1.080 174.831 175.900 0.019 0.000 1.002 122 Y CA -0.652 57.441 58.100 -0.012 0.000 1.068 122 Y CB 2.016 40.418 38.460 -0.097 0.000 1.203 122 Y HN 0.474 nan 8.280 nan 0.000 0.443 123 V N 6.213 126.041 119.914 -0.143 0.000 2.347 123 V HA 0.768 4.889 4.120 0.001 0.000 0.280 123 V C 0.282 176.374 176.094 -0.004 0.000 1.021 123 V CA -0.104 62.194 62.300 -0.003 0.000 0.847 123 V CB 0.752 32.556 31.823 -0.032 0.000 0.990 123 V HN 0.932 nan 8.190 nan 0.000 0.444 124 G N 2.535 111.476 108.800 0.235 0.000 2.714 124 G HA2 0.667 4.628 3.960 0.001 0.000 0.292 124 G HA3 0.667 4.628 3.960 0.001 0.000 0.292 124 G C -0.255 174.744 174.900 0.164 0.000 1.308 124 G CA 0.054 45.321 45.100 0.278 0.000 0.964 124 G HN 0.630 nan 8.290 nan 0.000 0.484 125 D N -1.661 118.824 120.400 0.142 0.000 2.497 125 D HA 0.131 4.772 4.640 0.001 0.000 0.256 125 D C -0.705 175.660 176.300 0.108 0.000 1.273 125 D CA 0.062 54.123 54.000 0.102 0.000 0.812 125 D CB 1.039 41.883 40.800 0.073 0.000 1.190 125 D HN 0.240 nan 8.370 nan 0.000 0.524 126 D N -0.276 120.189 120.400 0.108 0.000 2.610 126 D HA 0.338 4.978 4.640 0.001 0.000 0.271 126 D C 1.171 177.499 176.300 0.046 0.000 1.174 126 D CA -0.641 53.400 54.000 0.068 0.000 0.949 126 D CB 1.805 42.630 40.800 0.043 0.000 1.430 126 D HN -0.138 nan 8.370 nan 0.000 0.467 127 L N 1.006 122.206 121.223 -0.038 0.000 2.275 127 L HA -0.022 4.318 4.340 0.001 0.000 0.215 127 L C 2.252 179.146 176.870 0.040 0.000 1.119 127 L CA 0.500 55.328 54.840 -0.020 0.000 0.790 127 L CB -0.230 41.756 42.059 -0.122 0.000 0.919 127 L HN 0.440 nan 8.230 nan 0.000 0.443 128 I N 0.020 120.601 120.570 0.019 0.000 2.567 128 I HA -0.268 3.903 4.170 0.001 0.000 0.257 128 I C 1.815 177.940 176.117 0.013 0.000 1.184 128 I CA 1.511 62.822 61.300 0.019 0.000 1.451 128 I CB -0.295 37.716 38.000 0.019 0.000 1.089 128 I HN 0.231 nan 8.210 nan 0.000 0.441 129 D N -0.659 119.769 120.400 0.046 0.000 2.277 129 D HA -0.201 4.440 4.640 0.001 0.000 0.208 129 D C 1.783 177.981 176.300 -0.170 0.000 0.962 129 D CA 0.546 54.532 54.000 -0.023 0.000 0.865 129 D CB -0.366 40.545 40.800 0.186 0.000 0.939 129 D HN 0.586 nan 8.370 nan 0.000 0.510 130 W N 2.109 123.296 121.300 -0.189 0.000 2.358 130 W HA -0.107 4.553 4.660 0.001 0.000 0.303 130 W C -1.250 175.125 176.519 -0.241 0.000 1.208 130 W CA 0.838 58.067 57.345 -0.194 0.000 1.274 130 W CB -0.952 28.438 29.460 -0.117 0.000 1.138 130 W HN 0.016 nan 8.180 nan 0.000 0.515 131 P HA -0.233 nan 4.420 nan 0.000 0.216 131 P C 1.772 178.678 177.300 -0.656 0.000 1.154 131 P CA 2.323 65.136 63.100 -0.478 0.000 0.865 131 P CB -0.267 31.287 31.700 -0.244 0.000 0.789 132 V N -1.577 117.891 119.914 -0.743 0.000 2.407 132 V HA -0.198 3.923 4.120 0.001 0.000 0.245 132 V C 2.392 177.844 176.094 -1.070 0.000 1.041 132 V CA 1.677 63.357 62.300 -1.034 0.000 1.040 132 V CB -1.125 29.996 31.823 -1.171 0.000 0.671 132 V HN 0.072 nan 8.190 nan 0.000 0.455 133 M N -0.128 118.856 119.600 -1.027 0.000 2.108 133 M HA -0.259 4.222 4.480 0.001 0.000 0.261 133 M C 2.247 178.017 176.300 -0.883 0.000 1.066 133 M CA 2.080 56.932 55.300 -0.745 0.000 1.107 133 M CB -0.545 31.845 32.600 -0.350 0.000 1.356 133 M HN 0.369 nan 8.290 nan 0.000 0.406 134 E N 0.553 119.860 120.200 -1.488 0.000 2.219 134 E HA -0.226 4.124 4.350 0.001 0.000 0.198 134 E C 1.556 177.830 176.600 -0.544 0.000 0.998 134 E CA 1.286 56.939 56.400 -1.245 0.000 0.818 134 E CB 0.167 29.114 29.700 -1.256 0.000 0.741 134 E HN 0.468 nan 8.360 nan 0.000 0.477 135 K N -0.058 120.046 120.400 -0.493 0.000 2.334 135 K HA 0.067 4.388 4.320 0.001 0.000 0.195 135 K C 0.708 177.246 176.600 -0.104 0.000 1.045 135 K CA 0.347 56.490 56.287 -0.239 0.000 1.004 135 K CB 0.960 33.357 32.500 -0.172 0.000 0.837 135 K HN 0.037 nan 8.250 nan 0.000 0.510 136 V N -1.882 117.931 119.914 -0.167 0.000 3.214 136 V HA 0.320 4.441 4.120 0.001 0.000 0.306 136 V C 1.352 177.450 176.094 0.007 0.000 1.078 136 V CA -0.108 62.185 62.300 -0.011 0.000 1.077 136 V CB 0.990 32.807 31.823 -0.010 0.000 1.121 136 V HN 0.180 nan 8.190 nan 0.000 0.468 137 G N 0.616 109.444 108.800 0.046 0.000 2.394 137 G HA2 0.018 3.978 3.960 0.001 0.000 0.214 137 G HA3 0.018 3.978 3.960 0.001 0.000 0.214 137 G C 0.401 175.326 174.900 0.043 0.000 1.176 137 G CA 0.894 46.018 45.100 0.039 0.000 0.786 137 G HN 0.712 nan 8.290 nan 0.000 0.533 138 L N 2.102 123.357 121.223 0.054 0.000 2.353 138 L HA 0.547 4.888 4.340 0.001 0.000 0.270 138 L C 0.133 177.062 176.870 0.098 0.000 1.003 138 L CA -1.039 53.843 54.840 0.070 0.000 0.862 138 L CB 1.536 43.626 42.059 0.053 0.000 1.221 138 L HN 0.101 nan 8.230 nan 0.000 0.430 139 S N 4.012 119.780 115.700 0.114 0.000 2.525 139 S HA 0.826 5.296 4.470 0.001 0.000 0.278 139 S C -0.434 174.288 174.600 0.203 0.000 1.234 139 S CA -0.623 57.669 58.200 0.153 0.000 1.058 139 S CB 1.553 64.845 63.200 0.153 0.000 0.983 139 S HN 0.383 nan 8.310 nan 0.000 0.495 140 V N 2.149 122.195 119.914 0.220 0.000 2.577 140 V HA 0.764 4.885 4.120 0.001 0.000 0.303 140 V C 0.068 176.264 176.094 0.169 0.000 1.042 140 V CA -0.699 61.725 62.300 0.207 0.000 0.872 140 V CB 1.433 33.381 31.823 0.209 0.000 0.998 140 V HN 1.213 nan 8.190 nan 0.000 0.423 141 A N 4.284 127.165 122.820 0.102 0.000 2.304 141 A HA 0.844 5.165 4.320 0.001 0.000 0.323 141 A C -0.059 177.528 177.584 0.005 0.000 1.195 141 A CA -0.544 51.532 52.037 0.066 0.000 0.826 141 A CB 1.431 20.454 19.000 0.038 0.000 1.184 141 A HN 1.403 nan 8.150 nan 0.000 0.496 142 V N 0.539 120.463 119.914 0.018 0.000 3.237 142 V HA 0.479 4.600 4.120 0.001 0.000 0.305 142 V C 1.479 177.548 176.094 -0.041 0.000 1.096 142 V CA 0.318 62.611 62.300 -0.013 0.000 1.130 142 V CB 0.154 31.981 31.823 0.007 0.000 1.048 142 V HN 1.460 nan 8.190 nan 0.000 0.484 143 A N 2.173 124.959 122.820 -0.058 0.000 1.917 143 A HA -0.183 4.137 4.320 0.001 0.000 0.219 143 A C 1.471 179.027 177.584 -0.047 0.000 1.182 143 A CA 2.050 54.048 52.037 -0.065 0.000 0.633 143 A CB -0.874 18.094 19.000 -0.053 0.000 0.819 143 A HN 1.214 nan 8.150 nan 0.000 0.448 144 D N -0.777 119.605 120.400 -0.029 0.000 2.615 144 D HA 0.503 5.144 4.640 0.001 0.000 0.236 144 D C 0.371 176.663 176.300 -0.013 0.000 1.233 144 D CA 0.255 54.239 54.000 -0.026 0.000 0.829 144 D CB -0.707 40.081 40.800 -0.020 0.000 1.024 144 D HN 0.407 nan 8.370 nan 0.000 0.490 145 A N 0.545 123.363 122.820 -0.004 0.000 2.429 145 A HA 0.074 4.395 4.320 0.001 0.000 0.242 145 A C 0.472 178.075 177.584 0.031 0.000 1.088 145 A CA -0.315 51.740 52.037 0.030 0.000 0.784 145 A CB -0.061 18.962 19.000 0.038 0.000 1.038 145 A HN 0.526 nan 8.150 nan 0.000 0.501 146 H N 1.281 120.343 119.070 -0.013 0.000 3.034 146 H HA 0.019 4.576 4.556 0.001 0.000 0.324 146 H C -1.626 173.679 175.328 -0.039 0.000 1.015 146 H CA -0.808 55.227 56.048 -0.023 0.000 1.429 146 H CB 0.728 30.480 29.762 -0.018 0.000 1.429 146 H HN 0.241 nan 8.280 nan 0.000 0.585 147 P HA -0.187 nan 4.420 nan 0.000 0.217 147 P C 1.729 179.013 177.300 -0.026 0.000 1.151 147 P CA 1.262 64.253 63.100 -0.181 0.000 0.849 147 P CB 0.161 31.698 31.700 -0.272 0.000 0.787 148 L N -2.242 119.091 121.223 0.183 0.000 2.291 148 L HA -0.107 4.233 4.340 0.001 0.000 0.214 148 L C 2.254 179.108 176.870 -0.027 0.000 1.120 148 L CA 0.572 55.473 54.840 0.102 0.000 0.799 148 L CB -0.612 41.528 42.059 0.136 0.000 0.925 148 L HN 0.009 nan 8.230 nan 0.000 0.446 149 L N -0.148 121.090 121.223 0.026 0.000 2.095 149 L HA -0.092 4.248 4.340 0.001 0.000 0.204 149 L C 2.272 179.083 176.870 -0.099 0.000 1.080 149 L CA 1.460 56.260 54.840 -0.067 0.000 0.759 149 L CB -0.176 41.904 42.059 0.034 0.000 0.914 149 L HN 0.046 nan 8.230 nan 0.000 0.439 150 I N 0.843 121.380 120.570 -0.054 0.000 2.113 150 I HA -0.269 3.901 4.170 0.001 0.000 0.242 150 I C -0.425 175.640 176.117 -0.087 0.000 1.064 150 I CA 1.791 63.054 61.300 -0.062 0.000 1.320 150 I CB -1.619 36.345 38.000 -0.061 0.000 1.028 150 I HN 0.319 nan 8.210 nan 0.000 0.406 151 P HA -0.073 nan 4.420 nan 0.000 0.242 151 P C 1.098 178.312 177.300 -0.144 0.000 1.197 151 P CA 1.132 64.169 63.100 -0.106 0.000 0.765 151 P CB -0.095 31.545 31.700 -0.100 0.000 0.936 152 R N -0.265 120.090 120.500 -0.243 0.000 2.173 152 R HA 0.247 4.588 4.340 0.001 0.000 0.208 152 R C 1.189 177.426 176.300 -0.106 0.000 1.035 152 R CA 0.172 56.027 56.100 -0.408 0.000 1.004 152 R CB -0.133 29.506 30.300 -1.102 0.000 0.917 152 R HN 0.121 nan 8.270 nan 0.000 0.462 153 A N 1.317 124.145 122.820 0.013 0.000 2.322 153 A HA 0.093 4.413 4.320 0.001 0.000 0.269 153 A C 0.220 177.886 177.584 0.137 0.000 1.094 153 A CA -0.532 51.605 52.037 0.166 0.000 0.807 153 A CB 0.500 19.585 19.000 0.141 0.000 1.047 153 A HN 0.019 nan 8.150 nan 0.000 0.487 154 D N -0.781 119.726 120.400 0.178 0.000 2.117 154 D HA -0.072 4.568 4.640 0.001 0.000 0.197 154 D C -0.274 176.152 176.300 0.210 0.000 0.987 154 D CA 2.091 56.189 54.000 0.164 0.000 0.829 154 D CB -0.017 40.876 40.800 0.156 0.000 0.961 154 D HN 0.525 nan 8.370 nan 0.000 0.460 155 Y N 0.231 120.566 120.300 0.058 0.000 2.406 155 Y HA 0.374 4.925 4.550 0.001 0.000 0.340 155 Y C -1.195 174.725 175.900 0.034 0.000 0.975 155 Y CA -1.001 57.123 58.100 0.039 0.000 1.056 155 Y CB 1.567 40.047 38.460 0.032 0.000 1.210 155 Y HN -0.396 nan 8.280 nan 0.000 0.448 156 V N 5.597 125.155 119.914 -0.594 0.000 2.370 156 V HA 0.319 4.439 4.120 0.001 0.000 0.279 156 V C 0.199 175.742 176.094 -0.918 0.000 1.029 156 V CA -0.603 61.387 62.300 -0.518 0.000 0.870 156 V CB 1.314 32.969 31.823 -0.280 0.000 0.984 156 V HN 0.890 nan 8.190 nan 0.000 0.451 157 T N 2.597 116.830 114.554 -0.534 0.000 2.900 157 T HA 0.226 4.576 4.350 0.001 0.000 0.307 157 T C 0.999 175.561 174.700 -0.230 0.000 1.065 157 T CA -0.227 61.667 62.100 -0.343 0.000 1.105 157 T CB 1.025 69.834 68.868 -0.100 0.000 0.979 157 T HN 0.514 nan 8.240 nan 0.000 0.544 158 R N 0.703 121.124 120.500 -0.132 0.000 2.119 158 R HA 0.278 4.618 4.340 0.001 0.000 0.222 158 R C 0.582 176.868 176.300 -0.025 0.000 1.088 158 R CA 0.604 56.678 56.100 -0.043 0.000 0.984 158 R CB -0.167 30.172 30.300 0.065 0.000 0.884 158 R HN 0.609 nan 8.270 nan 0.000 0.447 159 I N 0.858 121.400 120.570 -0.047 0.000 2.440 159 I HA 0.283 4.454 4.170 0.001 0.000 0.294 159 I C 0.602 176.706 176.117 -0.022 0.000 0.995 159 I CA -1.364 59.928 61.300 -0.014 0.000 1.306 159 I CB 0.835 38.828 38.000 -0.011 0.000 1.407 159 I HN 0.068 nan 8.210 nan 0.000 0.501 160 A N 4.364 127.182 122.820 -0.003 0.000 2.346 160 A HA 0.537 4.858 4.320 0.001 0.000 0.252 160 A C 0.818 178.405 177.584 0.004 0.000 1.089 160 A CA -0.057 51.978 52.037 -0.004 0.000 0.797 160 A CB -0.145 18.856 19.000 0.001 0.000 1.047 160 A HN 0.907 nan 8.150 nan 0.000 0.494 161 G N -0.989 107.815 108.800 0.006 0.000 2.305 161 G HA2 0.488 4.448 3.960 0.001 0.000 0.243 161 G HA3 0.488 4.448 3.960 0.001 0.000 0.243 161 G C 1.242 176.153 174.900 0.018 0.000 1.288 161 G CA 0.523 45.632 45.100 0.015 0.000 0.901 161 G HN 2.326 nan 8.290 nan 0.000 0.516 162 G N 2.118 110.935 108.800 0.029 0.000 2.184 162 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 162 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 162 G C 1.293 176.218 174.900 0.041 0.000 0.975 162 G CA 0.622 45.742 45.100 0.033 0.000 0.642 162 G HN 0.717 nan 8.290 nan 0.000 0.536 163 R N -0.197 120.326 120.500 0.039 0.000 2.437 163 R HA 0.402 4.743 4.340 0.001 0.000 0.257 163 R C 1.627 177.961 176.300 0.055 0.000 0.927 163 R CA 1.009 57.135 56.100 0.043 0.000 1.078 163 R CB 0.823 31.143 30.300 0.034 0.000 1.161 163 R HN 1.307 nan 8.270 nan 0.000 0.529 164 G N 0.082 108.915 108.800 0.054 0.000 2.174 164 G HA2 -0.164 3.796 3.960 0.001 0.000 0.140 164 G HA3 -0.164 3.796 3.960 0.001 0.000 0.140 164 G C 0.817 175.728 174.900 0.018 0.000 1.031 164 G CA 0.081 45.219 45.100 0.063 0.000 0.728 164 G HN 0.266 nan 8.290 nan 0.000 0.496 165 A N -0.109 122.712 122.820 0.003 0.000 1.902 165 A HA 0.245 4.566 4.320 0.001 0.000 0.217 165 A C 2.516 180.089 177.584 -0.019 0.000 1.181 165 A CA 2.532 54.551 52.037 -0.030 0.000 0.623 165 A CB -0.371 18.623 19.000 -0.010 0.000 0.818 165 A HN 1.025 nan 8.150 nan 0.000 0.443 166 V N 0.032 119.956 119.914 0.016 0.000 2.358 166 V HA -0.216 3.905 4.120 0.001 0.000 0.246 166 V C 2.662 178.775 176.094 0.031 0.000 1.047 166 V CA 2.268 64.583 62.300 0.025 0.000 1.035 166 V CB -0.784 31.064 31.823 0.043 0.000 0.658 166 V HN 0.661 nan 8.190 nan 0.000 0.452 167 R N 1.018 121.551 120.500 0.054 0.000 2.091 167 R HA -0.220 4.120 4.340 0.001 0.000 0.238 167 R C 2.215 178.556 176.300 0.069 0.000 1.136 167 R CA 2.312 58.470 56.100 0.097 0.000 0.959 167 R CB -0.724 29.665 30.300 0.147 0.000 0.856 167 R HN 0.671 nan 8.270 nan 0.000 0.437 168 E N -0.585 119.565 120.200 -0.084 0.000 2.058 168 E HA -0.168 4.183 4.350 0.001 0.000 0.194 168 E C 1.714 178.235 176.600 -0.132 0.000 0.997 168 E CA 1.872 58.042 56.400 -0.383 0.000 0.801 168 E CB -0.009 29.250 29.700 -0.735 0.000 0.746 168 E HN 0.237 nan 8.360 nan 0.000 0.450 169 V N 0.595 120.479 119.914 -0.050 0.000 2.358 169 V HA -0.319 3.801 4.120 0.001 0.000 0.246 169 V C 2.609 178.702 176.094 -0.001 0.000 1.047 169 V CA 1.636 63.927 62.300 -0.014 0.000 1.035 169 V CB -0.538 31.298 31.823 0.021 0.000 0.658 169 V HN 0.550 nan 8.190 nan 0.000 0.452 170 C N 0.196 119.511 119.300 0.024 0.000 2.413 170 C HA -0.185 4.276 4.460 0.001 0.000 0.276 170 C C 2.565 177.589 174.990 0.057 0.000 1.236 170 C CA 1.034 60.075 59.018 0.038 0.000 1.735 170 C CB -1.119 26.653 27.740 0.053 0.000 2.031 170 C HN 0.593 nan 8.230 nan 0.000 0.474 171 D N 0.511 120.973 120.400 0.103 0.000 2.133 171 D HA -0.137 4.503 4.640 0.001 0.000 0.195 171 D C 1.870 178.223 176.300 0.088 0.000 0.997 171 D CA 1.061 55.147 54.000 0.143 0.000 0.840 171 D CB -0.573 40.405 40.800 0.297 0.000 0.947 171 D HN 0.356 nan 8.370 nan 0.000 0.452 172 L N 0.487 121.735 121.223 0.041 0.000 2.027 172 L HA -0.093 4.247 4.340 0.001 0.000 0.206 172 L C 2.201 179.051 176.870 -0.032 0.000 1.074 172 L CA 1.348 56.171 54.840 -0.029 0.000 0.745 172 L CB -0.529 41.437 42.059 -0.155 0.000 0.898 172 L HN 0.022 nan 8.230 nan 0.000 0.433 173 L N -1.322 119.887 121.223 -0.024 0.000 1.994 173 L HA -0.252 4.089 4.340 0.001 0.000 0.208 173 L C 2.562 179.431 176.870 -0.002 0.000 1.071 173 L CA 1.476 56.307 54.840 -0.015 0.000 0.745 173 L CB -0.837 41.218 42.059 -0.008 0.000 0.892 173 L HN 0.278 nan 8.230 nan 0.000 0.431 174 L N -0.486 120.744 121.223 0.011 0.000 2.013 174 L HA -0.268 4.073 4.340 0.001 0.000 0.212 174 L C 2.665 179.545 176.870 0.017 0.000 1.073 174 L CA 1.036 55.886 54.840 0.017 0.000 0.753 174 L CB -0.613 41.464 42.059 0.030 0.000 0.890 174 L HN 0.257 nan 8.230 nan 0.000 0.432 175 L N 0.421 121.657 121.223 0.022 0.000 1.989 175 L HA -0.197 4.144 4.340 0.001 0.000 0.211 175 L C 2.646 179.520 176.870 0.006 0.000 1.071 175 L CA 2.155 57.006 54.840 0.018 0.000 0.749 175 L CB -0.785 41.288 42.059 0.024 0.000 0.890 175 L HN 0.166 nan 8.230 nan 0.000 0.431 176 A N -1.406 121.411 122.820 -0.004 0.000 2.024 176 A HA -0.238 4.083 4.320 0.001 0.000 0.220 176 A C 2.074 179.656 177.584 -0.004 0.000 1.164 176 A CA 1.909 53.941 52.037 -0.009 0.000 0.643 176 A CB -0.516 18.472 19.000 -0.020 0.000 0.806 176 A HN 0.736 nan 8.150 nan 0.000 0.451 177 Q N -1.645 118.154 119.800 -0.001 0.000 2.247 177 Q HA 0.320 4.661 4.340 0.001 0.000 0.204 177 Q C 0.772 176.774 176.000 0.003 0.000 0.872 177 Q CA 0.183 55.986 55.803 0.000 0.000 0.951 177 Q CB 0.381 29.119 28.738 -0.000 0.000 1.099 177 Q HN 0.790 nan 8.270 nan 0.000 0.501 178 G N 2.000 110.803 108.800 0.005 0.000 2.295 178 G HA2 -0.315 3.646 3.960 0.001 0.000 0.287 178 G HA3 -0.315 3.646 3.960 0.001 0.000 0.287 178 G C 0.431 175.336 174.900 0.008 0.000 1.055 178 G CA 0.658 45.762 45.100 0.007 0.000 0.922 178 G HN 0.321 nan 8.290 nan 0.000 0.503 179 K N -1.304 119.102 120.400 0.010 0.000 2.402 179 K HA 0.321 4.642 4.320 0.001 0.000 0.204 179 K C 2.123 178.733 176.600 0.018 0.000 1.056 179 K CA -0.097 56.196 56.287 0.010 0.000 1.069 179 K CB 0.305 32.808 32.500 0.006 0.000 0.888 179 K HN 0.258 nan 8.250 nan 0.000 0.546 180 L N 1.771 123.009 121.223 0.024 0.000 2.093 180 L HA -0.114 4.226 4.340 0.001 0.000 0.208 180 L C 1.427 178.322 176.870 0.041 0.000 1.085 180 L CA 1.929 56.792 54.840 0.038 0.000 0.755 180 L CB -0.075 42.009 42.059 0.041 0.000 0.904 180 L HN 0.108 nan 8.230 nan 0.000 0.435 181 D N -0.372 120.045 120.400 0.030 0.000 2.117 181 D HA -0.194 4.447 4.640 0.001 0.000 0.198 181 D C 1.931 178.249 176.300 0.030 0.000 0.982 181 D CA 1.623 55.640 54.000 0.028 0.000 0.828 181 D CB 0.016 40.828 40.800 0.019 0.000 0.967 181 D HN 0.681 nan 8.370 nan 0.000 0.464 182 E N 1.326 121.539 120.200 0.023 0.000 2.216 182 E HA 0.083 4.434 4.350 0.001 0.000 0.192 182 E C 0.844 177.454 176.600 0.017 0.000 0.988 182 E CA 0.110 56.520 56.400 0.017 0.000 0.834 182 E CB -0.019 29.687 29.700 0.010 0.000 0.772 182 E HN -0.003 nan 8.360 nan 0.000 0.479 183 A N 1.946 124.777 122.820 0.018 0.000 2.567 183 A HA 0.049 4.369 4.320 0.001 0.000 0.240 183 A C -0.067 177.515 177.584 -0.003 0.000 1.053 183 A CA 0.253 52.290 52.037 0.001 0.000 0.755 183 A CB 0.219 19.223 19.000 0.006 0.000 0.978 183 A HN 0.082 nan 8.150 nan 0.000 0.507 184 K N 1.293 121.658 120.400 -0.058 0.000 2.318 184 K HA 0.757 5.078 4.320 0.001 0.000 0.249 184 K C 0.058 176.505 176.600 -0.256 0.000 0.942 184 K CA -0.056 56.180 56.287 -0.086 0.000 0.808 184 K CB 2.440 34.918 32.500 -0.036 0.000 1.189 184 K HN 1.006 nan 8.250 nan 0.000 0.428 185 G N 0.874 109.420 108.800 -0.424 0.000 2.606 185 G HA2 0.439 4.399 3.960 0.001 0.000 0.300 185 G HA3 0.439 4.399 3.960 0.001 0.000 0.300 185 G C -1.768 172.938 174.900 -0.322 0.000 1.360 185 G CA -0.548 44.198 45.100 -0.590 0.000 0.783 185 G HN 0.305 nan 8.290 nan 0.000 0.484 186 Q N -0.193 119.506 119.800 -0.167 0.000 2.333 186 Q HA 0.624 4.964 4.340 0.001 0.000 0.267 186 Q C -0.187 175.953 176.000 0.233 0.000 1.012 186 Q CA -0.524 55.332 55.803 0.089 0.000 0.824 186 Q CB 2.094 30.851 28.738 0.032 0.000 1.290 186 Q HN 0.407 nan 8.270 nan 0.000 0.449 187 S N 3.570 119.472 115.700 0.337 0.000 3.530 187 S HA 0.424 4.895 4.470 0.001 0.000 0.279 187 S C -0.251 174.424 174.600 0.125 0.000 1.280 187 S CA -0.329 58.020 58.200 0.248 0.000 0.946 187 S CB -1.010 62.266 63.200 0.127 0.000 1.501 187 S HN 0.529 nan 8.310 nan 0.000 0.498 188 I N 0.000 120.631 120.570 0.102 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 0.056 0.000 1.566 188 I CB 0.000 38.019 38.000 0.031 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494