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 2r8z_1_D 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 0.000 176.889 176.870 0.032 0.000 1.165 8 L CA 0.000 54.854 54.840 0.024 0.000 0.813 8 L CB 0.000 42.068 42.059 0.016 0.000 0.961 9 A N 1.713 124.550 122.820 0.029 0.000 2.363 9 A HA 0.918 5.238 4.320 0.000 0.000 0.270 9 A C 0.664 178.272 177.584 0.040 0.000 1.121 9 A CA 0.326 52.384 52.037 0.034 0.000 0.800 9 A CB 0.494 19.508 19.000 0.023 0.000 1.052 9 A HN 2.569 nan 8.150 nan 0.000 0.493 10 T N -1.801 112.790 114.554 0.060 0.000 2.887 10 T HA 0.341 4.691 4.350 0.000 0.000 0.292 10 T C 0.943 175.670 174.700 0.045 0.000 1.087 10 T CA -0.025 62.121 62.100 0.077 0.000 1.009 10 T CB 0.682 69.640 68.868 0.150 0.000 1.203 10 T HN 1.389 nan 8.240 nan 0.000 0.518 11 C N -0.225 119.061 119.300 -0.025 0.000 2.491 11 C HA 0.248 4.708 4.460 0.000 0.000 0.277 11 C C 1.405 176.205 174.990 -0.317 0.000 1.455 11 C CA -0.257 58.646 59.018 -0.192 0.000 1.758 11 C CB -2.421 25.143 27.740 -0.295 0.000 1.745 11 C HN 0.801 nan 8.230 nan 0.000 0.558 12 Y N 1.768 122.101 120.300 0.055 0.000 2.467 12 Y HA 0.490 5.040 4.550 0.001 0.000 0.250 12 Y C 1.514 177.458 175.900 0.075 0.000 1.155 12 Y CA 0.624 58.767 58.100 0.071 0.000 1.249 12 Y CB -0.033 38.492 38.460 0.108 0.000 1.146 12 Y HN 0.602 nan 8.280 nan 0.000 0.524 13 G N 0.039 108.945 108.800 0.177 0.000 2.392 13 G HA2 -0.048 3.912 3.960 0.000 0.000 0.677 13 G HA3 -0.048 3.912 3.960 0.000 0.000 0.677 13 G C -3.185 171.796 174.900 0.135 0.000 1.334 13 G CA -1.631 43.549 45.100 0.133 0.000 0.961 13 G HN -0.208 nan 8.290 nan 0.000 0.616 14 P HA 0.398 nan 4.420 nan 0.000 0.266 14 P C 0.350 177.722 177.300 0.120 0.000 1.195 14 P CA 0.018 63.171 63.100 0.089 0.000 0.768 14 P CB 1.077 32.817 31.700 0.067 0.000 0.838 15 V N -0.028 119.944 119.914 0.095 0.000 2.864 15 V HA 0.718 4.838 4.120 0.000 0.000 0.314 15 V C 0.077 176.211 176.094 0.066 0.000 1.073 15 V CA -1.051 61.309 62.300 0.100 0.000 0.956 15 V CB 1.643 33.480 31.823 0.022 0.000 1.023 15 V HN 0.585 nan 8.190 nan 0.000 0.435 16 S N 2.424 118.169 115.700 0.075 0.000 2.593 16 S HA 0.533 5.003 4.470 0.000 0.000 0.269 16 S C 1.420 176.040 174.600 0.033 0.000 1.334 16 S CA 0.091 58.323 58.200 0.054 0.000 1.015 16 S CB 1.195 64.432 63.200 0.062 0.000 0.912 16 S HN 1.951 nan 8.310 nan 0.000 0.541 17 A N 1.247 124.084 122.820 0.028 0.000 1.908 17 A HA -0.146 4.174 4.320 0.000 0.000 0.218 17 A C 1.827 179.422 177.584 0.018 0.000 1.181 17 A CA 2.111 54.160 52.037 0.019 0.000 0.627 17 A CB -1.375 17.636 19.000 0.018 0.000 0.818 17 A HN 0.997 nan 8.150 nan 0.000 0.445 18 D N -0.650 119.765 120.400 0.026 0.000 2.097 18 D HA -0.117 4.523 4.640 0.000 0.000 0.195 18 D C 1.787 178.102 176.300 0.026 0.000 0.989 18 D CA 1.515 55.532 54.000 0.028 0.000 0.827 18 D CB -0.141 40.681 40.800 0.037 0.000 0.966 18 D HN 0.133 nan 8.370 nan 0.000 0.456 19 V N 0.164 120.096 119.914 0.029 0.000 2.343 19 V HA -0.225 3.895 4.120 0.000 0.000 0.247 19 V C 2.438 178.514 176.094 -0.030 0.000 1.051 19 V CA 1.750 64.056 62.300 0.010 0.000 1.036 19 V CB -0.469 31.365 31.823 0.019 0.000 0.654 19 V HN 0.277 nan 8.190 nan 0.000 0.451 20 M N 0.508 120.092 119.600 -0.027 0.000 2.086 20 M HA -0.089 4.391 4.480 0.000 0.000 0.261 20 M C 2.089 178.380 176.300 -0.016 0.000 1.067 20 M CA 2.209 57.490 55.300 -0.031 0.000 1.116 20 M CB -0.760 31.830 32.600 -0.017 0.000 1.348 20 M HN 0.273 nan 8.290 nan 0.000 0.407 21 A N -0.411 122.407 122.820 -0.003 0.000 1.908 21 A HA -0.221 4.099 4.320 0.000 0.000 0.218 21 A C 2.171 179.757 177.584 0.003 0.000 1.181 21 A CA 2.060 54.099 52.037 0.003 0.000 0.627 21 A CB -0.659 18.347 19.000 0.009 0.000 0.818 21 A HN 0.581 nan 8.150 nan 0.000 0.445 22 K N -0.414 119.989 120.400 0.006 0.000 2.025 22 K HA -0.014 4.306 4.320 0.000 0.000 0.207 22 K C 2.293 178.894 176.600 0.002 0.000 1.049 22 K CA 1.109 57.402 56.287 0.011 0.000 0.933 22 K CB -0.324 32.190 32.500 0.022 0.000 0.714 22 K HN 0.425 nan 8.250 nan 0.000 0.438 23 A N 1.546 124.357 122.820 -0.016 0.000 1.972 23 A HA -0.203 4.117 4.320 0.000 0.000 0.219 23 A C 2.070 179.646 177.584 -0.014 0.000 1.169 23 A CA 1.402 53.424 52.037 -0.026 0.000 0.635 23 A CB -0.346 18.617 19.000 -0.061 0.000 0.810 23 A HN 0.261 nan 8.150 nan 0.000 0.446 24 E N 0.517 120.711 120.200 -0.010 0.000 2.204 24 E HA -0.160 4.190 4.350 0.000 0.000 0.195 24 E C 0.784 177.383 176.600 -0.001 0.000 0.990 24 E CA 0.879 57.276 56.400 -0.005 0.000 0.821 24 E CB -0.231 29.467 29.700 -0.003 0.000 0.750 24 E HN 0.584 nan 8.360 nan 0.000 0.477 25 N N 0.506 119.207 118.700 0.002 0.000 2.270 25 N HA 0.029 4.769 4.740 0.000 0.000 0.198 25 N C -0.070 175.445 175.510 0.007 0.000 1.117 25 N CA -0.042 53.011 53.050 0.005 0.000 0.845 25 N CB 0.527 39.019 38.487 0.008 0.000 0.980 25 N HN 0.104 nan 8.380 nan 0.000 0.486 26 I N 1.505 122.079 120.570 0.007 0.000 2.396 26 I HA 0.097 4.267 4.170 0.000 0.000 0.289 26 I C 1.445 177.566 176.117 0.007 0.000 1.056 26 I CA 0.200 61.507 61.300 0.011 0.000 1.365 26 I CB 1.034 39.041 38.000 0.013 0.000 1.407 26 I HN -0.115 nan 8.210 nan 0.000 0.509 27 R N 4.351 124.855 120.500 0.007 0.000 2.307 27 R HA 0.288 4.628 4.340 0.000 0.000 0.200 27 R C -0.345 175.955 176.300 -0.000 0.000 0.893 27 R CA -0.051 56.050 56.100 0.000 0.000 1.042 27 R CB 0.583 30.879 30.300 -0.006 0.000 1.059 27 R HN 0.443 nan 8.270 nan 0.000 0.530 28 L N 0.959 122.187 121.223 0.008 0.000 2.470 28 L HA 0.448 4.788 4.340 0.000 0.000 0.268 28 L C -1.734 175.152 176.870 0.027 0.000 0.964 28 L CA -0.973 53.873 54.840 0.009 0.000 0.839 28 L CB 1.919 43.975 42.059 -0.005 0.000 1.276 28 L HN -0.151 nan 8.230 nan 0.000 0.403 29 L N 6.311 127.544 121.223 0.017 0.000 2.305 29 L HA 0.688 5.028 4.340 0.000 0.000 0.284 29 L C -1.203 175.657 176.870 -0.016 0.000 1.013 29 L CA -0.033 54.811 54.840 0.006 0.000 0.819 29 L CB 1.117 43.175 42.059 -0.002 0.000 1.227 29 L HN 0.572 nan 8.230 nan 0.000 0.417 30 I N 6.091 126.624 120.570 -0.062 0.000 2.404 30 I HA 0.419 4.589 4.170 0.000 0.000 0.293 30 I C -0.803 175.048 176.117 -0.444 0.000 0.992 30 I CA -0.640 60.563 61.300 -0.161 0.000 1.149 30 I CB 1.627 39.600 38.000 -0.045 0.000 1.315 30 I HN 0.484 nan 8.210 nan 0.000 0.446 31 L N 4.580 125.610 121.223 -0.321 0.000 2.362 31 L HA 0.444 4.784 4.340 0.000 0.000 0.275 31 L C -0.374 176.364 176.870 -0.219 0.000 0.998 31 L CA -0.802 53.863 54.840 -0.291 0.000 0.820 31 L CB 1.900 43.902 42.059 -0.095 0.000 1.270 31 L HN 0.490 nan 8.230 nan 0.000 0.415 32 D N 0.970 121.252 120.400 -0.196 0.000 2.368 32 D HA 0.139 4.779 4.640 0.000 0.000 0.240 32 D C 0.501 176.832 176.300 0.052 0.000 1.169 32 D CA -0.037 53.973 54.000 0.017 0.000 0.906 32 D CB 1.775 42.635 40.800 0.099 0.000 1.187 32 D HN 0.177 nan 8.370 nan 0.000 0.435 33 V N 1.177 121.147 119.914 0.093 0.000 2.484 33 V HA 0.013 4.133 4.120 0.000 0.000 0.236 33 V C 0.337 176.479 176.094 0.080 0.000 1.062 33 V CA 0.653 63.026 62.300 0.123 0.000 1.081 33 V CB -0.265 31.657 31.823 0.164 0.000 0.751 33 V HN 0.556 nan 8.190 nan 0.000 0.484 34 D N 0.931 121.368 120.400 0.061 0.000 2.358 34 D HA 0.377 5.017 4.640 0.000 0.000 0.258 34 D C 1.098 177.417 176.300 0.032 0.000 1.223 34 D CA 1.304 55.320 54.000 0.026 0.000 0.886 34 D CB 1.018 41.832 40.800 0.023 0.000 1.120 34 D HN 0.543 nan 8.370 nan 0.000 0.482 35 G N 1.316 110.126 108.800 0.016 0.000 2.175 35 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 35 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 35 G C 0.803 175.724 174.900 0.035 0.000 0.982 35 G CA 0.297 45.411 45.100 0.024 0.000 0.641 35 G HN 0.474 nan 8.290 nan 0.000 0.527 36 V N -0.273 119.667 119.914 0.043 0.000 3.134 36 V HA 0.350 4.470 4.120 0.000 0.000 0.222 36 V C 2.375 178.506 176.094 0.060 0.000 1.247 36 V CA 1.220 63.550 62.300 0.049 0.000 1.281 36 V CB -0.178 31.674 31.823 0.049 0.000 1.169 36 V HN 0.190 nan 8.190 nan 0.000 0.512 37 L N 1.001 122.277 121.223 0.088 0.000 2.341 37 L HA 0.134 4.474 4.340 0.000 0.000 0.214 37 L C 1.262 178.184 176.870 0.088 0.000 1.115 37 L CA 0.850 55.783 54.840 0.155 0.000 0.820 37 L CB 0.054 42.286 42.059 0.289 0.000 0.944 37 L HN 0.508 nan 8.230 nan 0.000 0.452 38 S N -1.976 113.714 115.700 -0.016 0.000 2.726 38 S HA 0.191 4.661 4.470 0.000 0.000 0.308 38 S C 0.268 174.850 174.600 -0.029 0.000 1.115 38 S CA -0.482 57.660 58.200 -0.097 0.000 0.965 38 S CB 1.456 64.538 63.200 -0.197 0.000 1.145 38 S HN 0.212 nan 8.310 nan 0.000 0.532 39 D N -1.082 119.303 120.400 -0.025 0.000 2.325 39 D HA 0.220 4.861 4.640 0.000 0.000 0.234 39 D C 1.294 177.585 176.300 -0.015 0.000 1.122 39 D CA 0.521 54.517 54.000 -0.006 0.000 0.850 39 D CB -0.655 40.149 40.800 0.007 0.000 0.921 39 D HN 1.285 nan 8.370 nan 0.000 0.513 40 G N -0.084 108.700 108.800 -0.026 0.000 2.175 40 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 40 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 40 G C 0.015 174.882 174.900 -0.055 0.000 0.982 40 G CA 0.166 45.250 45.100 -0.027 0.000 0.641 40 G HN 0.403 nan 8.290 nan 0.000 0.527 41 L N 1.297 122.474 121.223 -0.078 0.000 2.325 41 L HA 0.630 4.970 4.340 0.000 0.000 0.279 41 L C 0.204 176.981 176.870 -0.155 0.000 1.054 41 L CA -1.136 53.605 54.840 -0.165 0.000 0.804 41 L CB 1.270 43.168 42.059 -0.268 0.000 1.200 41 L HN -0.063 nan 8.230 nan 0.000 0.436 42 I N 2.777 123.224 120.570 -0.204 0.000 2.382 42 I HA 0.262 4.432 4.170 0.000 0.000 0.286 42 I C -0.561 175.443 176.117 -0.188 0.000 1.002 42 I CA -0.589 60.648 61.300 -0.106 0.000 1.135 42 I CB 1.141 39.107 38.000 -0.056 0.000 1.288 42 I HN 0.373 nan 8.210 nan 0.000 0.448 43 Y N 6.462 126.747 120.300 -0.026 0.000 2.350 43 Y HA 0.512 5.062 4.550 -0.000 0.000 0.340 43 Y C 0.408 176.304 175.900 -0.007 0.000 1.006 43 Y CA -0.240 57.850 58.100 -0.016 0.000 1.166 43 Y CB 1.243 39.692 38.460 -0.018 0.000 1.168 43 Y HN 0.400 nan 8.280 nan 0.000 0.502 44 M N 2.840 122.503 119.600 0.105 0.000 2.395 44 M HA 0.576 5.056 4.480 0.000 0.000 0.307 44 M C 0.193 176.531 176.300 0.063 0.000 1.091 44 M CA -0.565 54.774 55.300 0.065 0.000 0.919 44 M CB 2.249 34.865 32.600 0.026 0.000 1.662 44 M HN 0.816 nan 8.290 nan 0.000 0.440 45 G N 0.688 109.520 108.800 0.053 0.000 2.537 45 G HA2 0.331 4.291 3.960 0.000 0.000 0.323 45 G HA3 0.331 4.291 3.960 0.000 0.000 0.323 45 G C 0.175 175.092 174.900 0.029 0.000 1.207 45 G CA -0.556 44.569 45.100 0.043 0.000 0.976 45 G HN 0.712 nan 8.290 nan 0.000 0.487 46 N N 0.099 118.814 118.700 0.025 0.000 2.331 46 N HA -0.081 4.659 4.740 0.000 0.000 0.180 46 N C 1.278 176.798 175.510 0.017 0.000 1.019 46 N CA 0.519 53.580 53.050 0.018 0.000 0.881 46 N CB 0.162 38.658 38.487 0.016 0.000 0.972 46 N HN 0.427 nan 8.380 nan 0.000 0.435 47 N N 0.062 118.773 118.700 0.018 0.000 2.314 47 N HA 0.084 4.824 4.740 0.000 0.000 0.200 47 N C 0.768 176.289 175.510 0.018 0.000 1.135 47 N CA 0.471 53.531 53.050 0.016 0.000 0.835 47 N CB 0.708 39.203 38.487 0.015 0.000 0.989 47 N HN 0.238 nan 8.380 nan 0.000 0.478 48 G N 1.243 110.056 108.800 0.021 0.000 2.143 48 G HA2 -0.278 3.683 3.960 0.000 0.000 0.249 48 G HA3 -0.278 3.683 3.960 0.000 0.000 0.249 48 G C -0.276 174.641 174.900 0.028 0.000 0.981 48 G CA -0.130 44.984 45.100 0.023 0.000 0.665 48 G HN 0.375 nan 8.290 nan 0.000 0.528 49 E N 0.485 120.703 120.200 0.030 0.000 2.415 49 E HA 0.466 4.816 4.350 0.000 0.000 0.262 49 E C 0.391 177.020 176.600 0.048 0.000 1.038 49 E CA 0.434 56.856 56.400 0.036 0.000 0.921 49 E CB 0.819 30.539 29.700 0.034 0.000 0.950 49 E HN 0.500 nan 8.360 nan 0.000 0.438 50 E N 2.683 122.915 120.200 0.053 0.000 2.256 50 E HA 0.377 4.728 4.350 0.000 0.000 0.268 50 E C -1.368 175.279 176.600 0.077 0.000 0.877 50 E CA -0.517 55.925 56.400 0.071 0.000 0.757 50 E CB 0.834 30.571 29.700 0.061 0.000 1.183 50 E HN 0.389 nan 8.360 nan 0.000 0.418 51 L N 3.055 124.343 121.223 0.109 0.000 2.323 51 L HA 0.661 5.001 4.340 0.000 0.000 0.265 51 L C -0.302 176.640 176.870 0.120 0.000 1.012 51 L CA -0.932 53.955 54.840 0.077 0.000 0.820 51 L CB 2.085 44.128 42.059 -0.027 0.000 1.334 51 L HN 0.411 nan 8.230 nan 0.000 0.427 52 K N 0.713 121.131 120.400 0.030 0.000 2.502 52 K HA 0.775 5.095 4.320 0.000 0.000 0.257 52 K C -1.617 174.833 176.600 -0.251 0.000 0.938 52 K CA -0.623 55.614 56.287 -0.084 0.000 0.819 52 K CB 2.466 34.842 32.500 -0.207 0.000 1.333 52 K HN 0.690 nan 8.250 nan 0.000 0.434 53 A N 3.464 126.109 122.820 -0.292 0.000 2.276 53 A HA 0.691 5.011 4.320 0.000 0.000 0.316 53 A C -1.248 176.078 177.584 -0.430 0.000 1.229 53 A CA -0.475 51.417 52.037 -0.242 0.000 0.851 53 A CB 0.024 18.976 19.000 -0.081 0.000 1.165 53 A HN 0.526 nan 8.150 nan 0.000 0.513 54 F N 0.684 120.653 119.950 0.033 0.000 2.523 54 F HA 0.449 4.976 4.527 -0.000 0.000 0.329 54 F C 0.493 176.312 175.800 0.032 0.000 1.061 54 F CA -0.632 57.389 58.000 0.034 0.000 0.967 54 F CB 2.082 41.100 39.000 0.029 0.000 1.218 54 F HN 0.664 nan 8.300 nan 0.000 0.480 55 N N 0.062 118.905 118.700 0.239 0.000 2.408 55 N HA 0.344 5.084 4.740 0.000 0.000 0.280 55 N C 0.649 176.242 175.510 0.138 0.000 1.002 55 N CA -0.557 52.580 53.050 0.146 0.000 0.907 55 N CB 1.666 40.222 38.487 0.115 0.000 1.161 55 N HN 0.536 nan 8.380 nan 0.000 0.488 56 V N 2.412 122.391 119.914 0.109 0.000 2.515 56 V HA -0.077 4.043 4.120 0.000 0.000 0.250 56 V C 1.882 178.045 176.094 0.114 0.000 1.058 56 V CA 1.207 63.566 62.300 0.099 0.000 1.064 56 V CB -0.490 31.378 31.823 0.075 0.000 0.675 56 V HN 0.646 nan 8.190 nan 0.000 0.461 57 R N 0.326 120.887 120.500 0.102 0.000 2.115 57 R HA -0.090 4.250 4.340 0.000 0.000 0.230 57 R C 2.047 178.440 176.300 0.156 0.000 1.111 57 R CA 1.583 57.752 56.100 0.115 0.000 0.976 57 R CB -0.517 29.829 30.300 0.077 0.000 0.870 57 R HN 0.557 nan 8.270 nan 0.000 0.445 58 D N 0.004 120.484 120.400 0.132 0.000 2.117 58 D HA -0.096 4.544 4.640 0.000 0.000 0.197 58 D C 1.906 178.274 176.300 0.112 0.000 0.987 58 D CA 1.480 55.553 54.000 0.121 0.000 0.829 58 D CB -0.501 40.369 40.800 0.117 0.000 0.961 58 D HN 0.329 nan 8.370 nan 0.000 0.460 59 G N -0.207 108.658 108.800 0.108 0.000 2.446 59 G HA2 -0.331 3.629 3.960 0.000 0.000 0.217 59 G HA3 -0.331 3.629 3.960 0.000 0.000 0.217 59 G C 1.631 176.583 174.900 0.087 0.000 1.168 59 G CA 0.793 45.936 45.100 0.072 0.000 0.771 59 G HN 0.306 nan 8.290 nan 0.000 0.551 60 Y N 1.885 122.199 120.300 0.023 0.000 2.165 60 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 60 Y C 2.808 178.724 175.900 0.026 0.000 1.155 60 Y CA 1.791 59.904 58.100 0.023 0.000 1.164 60 Y CB -0.471 38.006 38.460 0.029 0.000 0.978 60 Y HN 0.141 nan 8.280 nan 0.000 0.513 61 G N 0.231 109.140 108.800 0.182 0.000 2.446 61 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 61 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 61 G C 1.712 176.612 174.900 0.001 0.000 1.168 61 G CA 1.363 46.524 45.100 0.101 0.000 0.771 61 G HN 0.492 nan 8.290 nan 0.000 0.551 62 I N 0.172 120.744 120.570 0.003 0.000 2.163 62 I HA -0.160 4.010 4.170 0.000 0.000 0.243 62 I C 2.983 179.064 176.117 -0.060 0.000 1.085 62 I CA 0.848 62.136 61.300 -0.020 0.000 1.347 62 I CB -0.091 37.902 38.000 -0.012 0.000 1.044 62 I HN -0.006 nan 8.210 nan 0.000 0.408 63 R N 0.094 120.533 120.500 -0.101 0.000 2.091 63 R HA -0.146 4.194 4.340 0.000 0.000 0.238 63 R C 2.352 178.545 176.300 -0.178 0.000 1.136 63 R CA 1.400 57.413 56.100 -0.145 0.000 0.959 63 R CB -1.470 28.717 30.300 -0.188 0.000 0.856 63 R HN 0.424 nan 8.270 nan 0.000 0.437 64 C N 0.201 119.357 119.300 -0.240 0.000 2.432 64 C HA -0.059 4.401 4.460 0.000 0.000 0.277 64 C C 2.903 177.840 174.990 -0.088 0.000 1.249 64 C CA 0.762 59.667 59.018 -0.188 0.000 1.725 64 C CB -1.117 26.517 27.740 -0.176 0.000 2.028 64 C HN 0.562 nan 8.230 nan 0.000 0.477 65 A N 0.374 123.158 122.820 -0.059 0.000 1.865 65 A HA -0.142 4.178 4.320 0.000 0.000 0.217 65 A C 2.085 179.652 177.584 -0.028 0.000 1.191 65 A CA 1.632 53.651 52.037 -0.030 0.000 0.623 65 A CB -0.742 18.248 19.000 -0.015 0.000 0.826 65 A HN 0.607 nan 8.150 nan 0.000 0.444 66 L N -1.194 120.009 121.223 -0.034 0.000 2.191 66 L HA -0.115 4.225 4.340 0.000 0.000 0.212 66 L C 2.323 179.176 176.870 -0.029 0.000 1.103 66 L CA 1.569 56.394 54.840 -0.025 0.000 0.769 66 L CB -0.377 41.665 42.059 -0.028 0.000 0.908 66 L HN 0.343 nan 8.230 nan 0.000 0.438 67 T N -1.947 112.580 114.554 -0.045 0.000 3.144 67 T HA 0.089 4.439 4.350 0.000 0.000 0.249 67 T C 0.944 175.623 174.700 -0.034 0.000 1.089 67 T CA 0.288 62.361 62.100 -0.045 0.000 0.989 67 T CB 0.081 68.909 68.868 -0.067 0.000 0.992 67 T HN 0.118 nan 8.240 nan 0.000 0.540 68 S N 1.441 117.124 115.700 -0.028 0.000 2.835 68 S HA 0.208 4.678 4.470 0.000 0.000 0.248 68 S C -0.143 174.450 174.600 -0.011 0.000 1.070 68 S CA -0.524 57.664 58.200 -0.019 0.000 1.090 68 S CB 0.312 63.501 63.200 -0.018 0.000 0.978 68 S HN 0.437 nan 8.310 nan 0.000 0.510 69 D N 1.434 121.828 120.400 -0.010 0.000 2.800 69 D HA -0.176 4.464 4.640 0.000 0.000 0.232 69 D C -0.708 175.590 176.300 -0.003 0.000 1.137 69 D CA 0.706 54.703 54.000 -0.005 0.000 0.718 69 D CB -1.489 39.309 40.800 -0.004 0.000 1.084 69 D HN 0.563 nan 8.370 nan 0.000 0.432 70 I N 0.695 121.263 120.570 -0.003 0.000 2.439 70 I HA 0.250 4.420 4.170 0.000 0.000 0.283 70 I C 0.389 176.509 176.117 0.005 0.000 1.023 70 I CA -1.055 60.245 61.300 -0.000 0.000 1.100 70 I CB 1.692 39.691 38.000 -0.001 0.000 1.238 70 I HN -0.101 nan 8.210 nan 0.000 0.445 71 E N 5.327 125.533 120.200 0.010 0.000 2.373 71 E HA 0.363 4.713 4.350 0.000 0.000 0.267 71 E C -1.220 175.397 176.600 0.028 0.000 1.032 71 E CA -0.077 56.339 56.400 0.026 0.000 0.889 71 E CB 1.158 30.869 29.700 0.018 0.000 0.984 71 E HN 0.305 nan 8.360 nan 0.000 0.425 72 V N 3.366 123.311 119.914 0.051 0.000 2.444 72 V HA 0.776 4.896 4.120 0.000 0.000 0.294 72 V C -0.236 175.907 176.094 0.083 0.000 1.022 72 V CA -0.428 61.897 62.300 0.042 0.000 0.850 72 V CB 1.104 32.939 31.823 0.020 0.000 0.992 72 V HN 0.811 nan 8.190 nan 0.000 0.426 73 A N 5.616 128.481 122.820 0.075 0.000 2.423 73 A HA 0.968 5.288 4.320 0.000 0.000 0.304 73 A C -1.052 176.589 177.584 0.095 0.000 1.104 73 A CA -0.672 51.446 52.037 0.135 0.000 0.757 73 A CB 1.522 20.625 19.000 0.171 0.000 1.313 73 A HN 0.724 nan 8.150 nan 0.000 0.423 74 I N 1.125 121.784 120.570 0.149 0.000 2.465 74 I HA 0.421 4.591 4.170 0.000 0.000 0.291 74 I C -1.118 175.129 176.117 0.217 0.000 1.014 74 I CA -0.301 61.072 61.300 0.122 0.000 1.093 74 I CB 1.846 39.904 38.000 0.096 0.000 1.267 74 I HN 0.467 nan 8.210 nan 0.000 0.431 75 I N 4.924 125.597 120.570 0.172 0.000 2.411 75 I HA 0.344 4.514 4.170 0.000 0.000 0.284 75 I C -0.252 175.970 176.117 0.175 0.000 1.012 75 I CA -0.287 61.142 61.300 0.215 0.000 1.119 75 I CB 2.000 40.120 38.000 0.199 0.000 1.261 75 I HN 0.458 nan 8.210 nan 0.000 0.448 76 T N 2.886 117.540 114.554 0.165 0.000 2.893 76 T HA 0.491 4.841 4.350 0.000 0.000 0.291 76 T C 0.952 175.721 174.700 0.114 0.000 1.028 76 T CA -0.276 61.903 62.100 0.132 0.000 0.995 76 T CB 1.805 70.746 68.868 0.122 0.000 1.051 76 T HN 0.720 nan 8.240 nan 0.000 0.470 77 G N 2.740 111.595 108.800 0.092 0.000 2.551 77 G HA2 0.120 4.081 3.960 0.000 0.000 0.216 77 G HA3 0.120 4.081 3.960 0.000 0.000 0.216 77 G C 0.753 175.691 174.900 0.064 0.000 1.137 77 G CA 0.105 45.248 45.100 0.073 0.000 0.798 77 G HN 0.618 nan 8.290 nan 0.000 0.536 78 R N -0.462 120.078 120.500 0.067 0.000 2.549 78 R HA 0.607 4.947 4.340 0.000 0.000 0.259 78 R C -0.547 175.793 176.300 0.067 0.000 1.095 78 R CA -0.506 55.629 56.100 0.059 0.000 1.148 78 R CB 0.854 31.187 30.300 0.055 0.000 1.181 78 R HN 0.021 nan 8.270 nan 0.000 0.571 79 K N 0.342 120.777 120.400 0.059 0.000 2.565 79 K HA 0.553 4.873 4.320 0.000 0.000 0.249 79 K C -2.082 174.551 176.600 0.055 0.000 0.958 79 K CA -0.407 55.914 56.287 0.058 0.000 0.806 79 K CB 1.903 34.432 32.500 0.049 0.000 1.194 79 K HN 0.701 nan 8.250 nan 0.000 0.434 80 A N 3.499 126.356 122.820 0.062 0.000 2.517 80 A HA 0.289 4.609 4.320 0.000 0.000 0.297 80 A C -0.011 177.608 177.584 0.059 0.000 1.050 80 A CA -0.717 51.358 52.037 0.063 0.000 0.694 80 A CB 1.723 20.771 19.000 0.081 0.000 1.277 80 A HN 0.811 nan 8.150 nan 0.000 0.400 81 K N 1.684 122.112 120.400 0.046 0.000 2.103 81 K HA -0.183 4.138 4.320 0.000 0.000 0.207 81 K C 1.664 178.291 176.600 0.045 0.000 1.048 81 K CA 2.627 58.935 56.287 0.035 0.000 0.930 81 K CB -0.696 31.820 32.500 0.026 0.000 0.716 81 K HN 0.995 nan 8.250 nan 0.000 0.444 82 L N -1.547 119.719 121.223 0.072 0.000 2.127 82 L HA -0.084 4.256 4.340 0.000 0.000 0.211 82 L C 1.791 178.732 176.870 0.119 0.000 1.089 82 L CA 1.520 56.422 54.840 0.104 0.000 0.757 82 L CB -0.908 41.238 42.059 0.146 0.000 0.899 82 L HN -0.054 nan 8.230 nan 0.000 0.434 83 V N 0.221 120.211 119.914 0.127 0.000 2.453 83 V HA -0.152 3.968 4.120 0.000 0.000 0.247 83 V C 2.634 178.730 176.094 0.003 0.000 1.048 83 V CA 1.795 64.162 62.300 0.111 0.000 1.049 83 V CB -0.662 31.255 31.823 0.155 0.000 0.672 83 V HN 0.523 nan 8.190 nan 0.000 0.457 84 E N 0.244 120.448 120.200 0.005 0.000 2.085 84 E HA -0.262 4.088 4.350 0.000 0.000 0.194 84 E C 1.923 178.494 176.600 -0.049 0.000 0.994 84 E CA 1.634 58.018 56.400 -0.026 0.000 0.801 84 E CB -0.243 29.446 29.700 -0.018 0.000 0.743 84 E HN 0.591 nan 8.360 nan 0.000 0.453 85 D N 0.300 120.677 120.400 -0.037 0.000 2.097 85 D HA -0.162 4.478 4.640 0.000 0.000 0.195 85 D C 1.957 178.194 176.300 -0.105 0.000 0.989 85 D CA 0.983 54.952 54.000 -0.050 0.000 0.827 85 D CB -0.221 40.567 40.800 -0.020 0.000 0.966 85 D HN -0.052 nan 8.370 nan 0.000 0.456 86 R N 0.716 121.110 120.500 -0.177 0.000 2.083 86 R HA -0.090 4.250 4.340 0.000 0.000 0.237 86 R C 2.250 178.390 176.300 -0.268 0.000 1.137 86 R CA 1.409 57.293 56.100 -0.361 0.000 0.951 86 R CB -1.108 28.669 30.300 -0.872 0.000 0.851 86 R HN 0.201 nan 8.270 nan 0.000 0.434 87 C N -0.191 118.992 119.300 -0.196 0.000 2.413 87 C HA -0.038 4.422 4.460 0.000 0.000 0.276 87 C C 2.778 177.705 174.990 -0.106 0.000 1.248 87 C CA 0.871 59.811 59.018 -0.131 0.000 1.742 87 C CB -1.352 26.335 27.740 -0.089 0.000 2.017 87 C HN 0.680 nan 8.230 nan 0.000 0.481 88 A N 0.966 123.729 122.820 -0.096 0.000 1.902 88 A HA -0.192 4.128 4.320 0.000 0.000 0.217 88 A C 2.292 179.832 177.584 -0.073 0.000 1.181 88 A CA 2.555 54.546 52.037 -0.077 0.000 0.623 88 A CB -1.215 17.747 19.000 -0.064 0.000 0.818 88 A HN 0.691 nan 8.150 nan 0.000 0.443 89 T N -1.782 112.721 114.554 -0.084 0.000 2.833 89 T HA -0.028 4.322 4.350 0.000 0.000 0.269 89 T C 1.572 176.230 174.700 -0.071 0.000 1.054 89 T CA 1.540 63.596 62.100 -0.072 0.000 1.135 89 T CB -0.388 68.433 68.868 -0.077 0.000 0.869 89 T HN 0.299 nan 8.240 nan 0.000 0.466 90 L N 0.242 121.412 121.223 -0.088 0.000 2.529 90 L HA 0.391 4.731 4.340 0.000 0.000 0.223 90 L C 2.006 178.838 176.870 -0.063 0.000 1.113 90 L CA 0.379 55.173 54.840 -0.076 0.000 0.861 90 L CB -0.321 41.683 42.059 -0.091 0.000 1.012 90 L HN 0.593 nan 8.230 nan 0.000 0.461 91 G N 1.262 110.023 108.800 -0.064 0.000 2.147 91 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 91 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 91 G C 0.155 175.023 174.900 -0.054 0.000 1.005 91 G CA -0.244 44.822 45.100 -0.057 0.000 0.713 91 G HN 0.276 nan 8.290 nan 0.000 0.515 92 I N 1.636 122.172 120.570 -0.057 0.000 2.396 92 I HA 0.299 4.469 4.170 0.000 0.000 0.289 92 I C 1.733 177.802 176.117 -0.080 0.000 1.056 92 I CA 0.634 61.909 61.300 -0.042 0.000 1.365 92 I CB 1.263 39.245 38.000 -0.030 0.000 1.407 92 I HN 0.269 nan 8.210 nan 0.000 0.509 93 T N 0.309 114.787 114.554 -0.126 0.000 3.010 93 T HA 0.171 4.521 4.350 0.000 0.000 0.257 93 T C 0.351 174.789 174.700 -0.437 0.000 1.020 93 T CA -0.014 61.919 62.100 -0.278 0.000 0.938 93 T CB -0.226 68.437 68.868 -0.341 0.000 1.049 93 T HN 0.500 nan 8.240 nan 0.000 0.522 94 H N 0.973 120.021 119.070 -0.037 0.000 2.673 94 H HA 0.676 5.232 4.556 0.000 0.000 0.293 94 H C -1.219 174.093 175.328 -0.026 0.000 1.065 94 H CA -0.793 55.233 56.048 -0.036 0.000 1.236 94 H CB 1.265 31.067 29.762 0.068 0.000 1.389 94 H HN 0.114 nan 8.280 nan 0.000 0.481 95 L N 4.221 125.386 121.223 -0.098 0.000 2.441 95 L HA 0.379 4.720 4.340 0.000 0.000 0.270 95 L C -1.971 174.778 176.870 -0.201 0.000 0.973 95 L CA -0.704 54.106 54.840 -0.050 0.000 0.842 95 L CB 0.540 42.567 42.059 -0.053 0.000 1.239 95 L HN 0.450 nan 8.230 nan 0.000 0.406 96 Y N 3.725 124.069 120.300 0.073 0.000 2.334 96 Y HA 0.626 5.176 4.550 0.000 0.000 0.336 96 Y C 0.179 176.119 175.900 0.066 0.000 0.960 96 Y CA -0.422 57.720 58.100 0.070 0.000 1.164 96 Y CB 1.535 40.045 38.460 0.084 0.000 1.155 96 Y HN 0.517 nan 8.280 nan 0.000 0.478 97 Q N 0.754 120.649 119.800 0.158 0.000 2.297 97 Q HA 0.517 4.858 4.340 0.000 0.000 0.269 97 Q C 0.553 176.619 176.000 0.110 0.000 1.051 97 Q CA -0.502 55.373 55.803 0.119 0.000 0.869 97 Q CB 2.135 30.919 28.738 0.077 0.000 1.346 97 Q HN 0.984 nan 8.270 nan 0.000 0.457 98 G N 1.568 110.422 108.800 0.091 0.000 2.225 98 G HA2 -0.237 3.723 3.960 0.000 0.000 0.267 98 G HA3 -0.237 3.723 3.960 0.000 0.000 0.267 98 G C -0.296 174.651 174.900 0.078 0.000 1.024 98 G CA 0.109 45.253 45.100 0.074 0.000 0.784 98 G HN 0.412 nan 8.290 nan 0.000 0.507 99 Q N -0.159 119.696 119.800 0.092 0.000 2.368 99 Q HA 0.559 4.899 4.340 0.000 0.000 0.263 99 Q C 0.552 176.590 176.000 0.062 0.000 1.009 99 Q CA -0.320 55.533 55.803 0.083 0.000 0.818 99 Q CB 1.772 30.574 28.738 0.107 0.000 1.239 99 Q HN 0.149 nan 8.270 nan 0.000 0.464 100 S N 2.010 117.736 115.700 0.043 0.000 2.492 100 S HA 0.004 4.474 4.470 0.000 0.000 0.218 100 S C 0.677 175.286 174.600 0.015 0.000 1.016 100 S CA -0.007 58.211 58.200 0.030 0.000 0.916 100 S CB 0.182 63.396 63.200 0.024 0.000 0.791 100 S HN 0.617 nan 8.310 nan 0.000 0.513 101 N N 1.693 120.400 118.700 0.013 0.000 2.719 101 N HA 0.133 4.873 4.740 0.000 0.000 0.243 101 N C 0.778 176.284 175.510 -0.006 0.000 1.104 101 N CA -0.116 52.932 53.050 -0.003 0.000 0.981 101 N CB 0.139 38.626 38.487 -0.000 0.000 1.290 101 N HN 0.132 nan 8.380 nan 0.000 0.513 102 K N 1.884 122.272 120.400 -0.020 0.000 2.362 102 K HA -0.058 4.262 4.320 0.000 0.000 0.200 102 K C 1.433 178.018 176.600 -0.026 0.000 1.046 102 K CA 0.617 56.893 56.287 -0.019 0.000 0.952 102 K CB 0.180 32.666 32.500 -0.023 0.000 0.753 102 K HN 0.589 nan 8.250 nan 0.000 0.466 103 L N 0.815 122.013 121.223 -0.040 0.000 2.131 103 L HA -0.193 4.147 4.340 0.000 0.000 0.210 103 L C 2.174 179.073 176.870 0.047 0.000 1.092 103 L CA 1.042 55.891 54.840 0.014 0.000 0.759 103 L CB -0.386 41.660 42.059 -0.022 0.000 0.903 103 L HN 0.184 nan 8.230 nan 0.000 0.435 104 I N -0.247 120.325 120.570 0.004 0.000 2.142 104 I HA -0.304 3.866 4.170 0.000 0.000 0.240 104 I C 2.803 178.879 176.117 -0.067 0.000 1.078 104 I CA 1.357 62.650 61.300 -0.011 0.000 1.343 104 I CB -0.500 37.503 38.000 0.004 0.000 1.046 104 I HN 0.201 nan 8.210 nan 0.000 0.405 105 A N 0.489 123.223 122.820 -0.144 0.000 1.902 105 A HA -0.254 4.067 4.320 0.000 0.000 0.217 105 A C 2.296 179.616 177.584 -0.439 0.000 1.181 105 A CA 1.375 53.108 52.037 -0.506 0.000 0.623 105 A CB -1.088 17.507 19.000 -0.674 0.000 0.818 105 A HN 0.468 nan 8.150 nan 0.000 0.443 106 F N 1.221 120.990 119.950 -0.302 0.000 2.091 106 F HA -0.241 4.286 4.527 0.000 0.000 0.299 106 F C 2.603 178.312 175.800 -0.152 0.000 1.103 106 F CA 2.066 59.951 58.000 -0.191 0.000 1.228 106 F CB -0.113 38.809 39.000 -0.130 0.000 0.984 106 F HN 0.222 nan 8.300 nan 0.000 0.477 107 S N -0.297 115.305 115.700 -0.163 0.000 2.356 107 S HA -0.265 4.205 4.470 0.000 0.000 0.223 107 S C 1.589 176.072 174.600 -0.195 0.000 1.032 107 S CA 1.603 59.675 58.200 -0.213 0.000 1.005 107 S CB -0.600 62.554 63.200 -0.078 0.000 0.867 107 S HN 0.602 nan 8.310 nan 0.000 0.449 108 D N 1.037 121.354 120.400 -0.139 0.000 2.123 108 D HA -0.080 4.560 4.640 0.000 0.000 0.196 108 D C 1.906 178.176 176.300 -0.051 0.000 0.992 108 D CA 0.865 54.832 54.000 -0.055 0.000 0.833 108 D CB -0.196 40.626 40.800 0.036 0.000 0.954 108 D HN 0.230 nan 8.370 nan 0.000 0.455 109 L N 0.035 121.179 121.223 -0.132 0.000 2.027 109 L HA -0.106 4.235 4.340 0.000 0.000 0.206 109 L C 2.339 179.102 176.870 -0.179 0.000 1.074 109 L CA 0.887 55.673 54.840 -0.091 0.000 0.745 109 L CB -0.246 41.740 42.059 -0.122 0.000 0.898 109 L HN 0.258 nan 8.230 nan 0.000 0.433 110 L N -0.509 120.533 121.223 -0.302 0.000 2.093 110 L HA -0.220 4.120 4.340 0.000 0.000 0.208 110 L C 2.491 179.249 176.870 -0.188 0.000 1.085 110 L CA 1.148 55.809 54.840 -0.299 0.000 0.755 110 L CB -0.570 41.203 42.059 -0.477 0.000 0.904 110 L HN 0.320 nan 8.230 nan 0.000 0.435 111 E N 1.122 121.227 120.200 -0.158 0.000 2.051 111 E HA -0.212 4.138 4.350 0.000 0.000 0.192 111 E C 2.093 178.656 176.600 -0.061 0.000 0.991 111 E CA 1.575 57.918 56.400 -0.095 0.000 0.799 111 E CB 0.024 29.680 29.700 -0.074 0.000 0.748 111 E HN 0.253 nan 8.360 nan 0.000 0.449 112 K N -0.256 120.116 120.400 -0.045 0.000 2.057 112 K HA -0.035 4.285 4.320 0.000 0.000 0.207 112 K C 2.034 178.615 176.600 -0.031 0.000 1.049 112 K CA 1.368 57.647 56.287 -0.014 0.000 0.931 112 K CB -0.110 32.410 32.500 0.034 0.000 0.714 112 K HN 0.223 nan 8.250 nan 0.000 0.440 113 L N 0.027 121.204 121.223 -0.076 0.000 2.558 113 L HA 0.162 4.502 4.340 0.000 0.000 0.225 113 L C 0.583 177.414 176.870 -0.066 0.000 1.128 113 L CA -0.034 54.756 54.840 -0.083 0.000 0.868 113 L CB -0.158 41.815 42.059 -0.144 0.000 1.006 113 L HN 0.156 nan 8.230 nan 0.000 0.454 114 A N 1.398 124.177 122.820 -0.069 0.000 2.687 114 A HA -0.245 4.075 4.320 0.000 0.000 0.299 114 A C 0.021 177.568 177.584 -0.062 0.000 1.497 114 A CA 0.797 52.798 52.037 -0.060 0.000 0.751 114 A CB -2.179 16.798 19.000 -0.039 0.000 1.048 114 A HN 0.471 nan 8.150 nan 0.000 0.464 115 I N -0.420 120.099 120.570 -0.085 0.000 2.433 115 I HA 0.706 4.876 4.170 0.000 0.000 0.292 115 I C 0.471 176.538 176.117 -0.084 0.000 1.001 115 I CA -0.315 60.941 61.300 -0.074 0.000 1.119 115 I CB 1.638 39.595 38.000 -0.072 0.000 1.289 115 I HN 0.799 nan 8.210 nan 0.000 0.438 116 A N 8.861 131.650 122.820 -0.052 0.000 2.425 116 A HA 0.449 4.770 4.320 0.000 0.000 0.249 116 A C -1.716 175.857 177.584 -0.017 0.000 1.084 116 A CA -1.207 50.806 52.037 -0.040 0.000 0.781 116 A CB -0.220 18.768 19.000 -0.021 0.000 1.019 116 A HN 0.697 nan 8.150 nan 0.000 0.490 117 P HA -0.256 nan 4.420 nan 0.000 0.217 117 P C 1.059 178.413 177.300 0.090 0.000 1.148 117 P CA 1.819 64.979 63.100 0.100 0.000 0.828 117 P CB -0.006 31.782 31.700 0.145 0.000 0.783 118 E N -0.426 119.802 120.200 0.046 0.000 2.268 118 E HA -0.135 4.215 4.350 0.000 0.000 0.195 118 E C 0.911 177.532 176.600 0.035 0.000 0.995 118 E CA 0.725 57.147 56.400 0.036 0.000 0.836 118 E CB -0.789 28.924 29.700 0.022 0.000 0.763 118 E HN 0.212 nan 8.360 nan 0.000 0.491 119 N N 1.078 119.796 118.700 0.031 0.000 2.276 119 N HA 0.109 4.849 4.740 0.000 0.000 0.212 119 N C -0.767 174.766 175.510 0.038 0.000 1.127 119 N CA 0.108 53.172 53.050 0.024 0.000 0.834 119 N CB 1.303 39.795 38.487 0.008 0.000 1.014 119 N HN -0.001 nan 8.380 nan 0.000 0.491 120 V N 0.614 120.569 119.914 0.069 0.000 2.555 120 V HA 0.704 4.824 4.120 0.000 0.000 0.302 120 V C -0.035 176.124 176.094 0.109 0.000 1.038 120 V CA -1.170 61.193 62.300 0.106 0.000 0.887 120 V CB 1.706 33.646 31.823 0.195 0.000 0.991 120 V HN 0.104 nan 8.190 nan 0.000 0.434 121 A N 3.964 126.843 122.820 0.099 0.000 2.340 121 A HA 0.837 5.157 4.320 0.000 0.000 0.331 121 A C -1.486 176.181 177.584 0.138 0.000 1.140 121 A CA -0.536 51.562 52.037 0.101 0.000 0.801 121 A CB 1.052 20.087 19.000 0.059 0.000 1.234 121 A HN 0.897 nan 8.150 nan 0.000 0.469 122 Y N 1.557 121.874 120.300 0.028 0.000 2.373 122 Y HA 0.527 5.077 4.550 0.000 0.000 0.336 122 Y C -1.091 174.834 175.900 0.041 0.000 0.979 122 Y CA -0.656 57.454 58.100 0.017 0.000 1.080 122 Y CB 2.037 40.465 38.460 -0.053 0.000 1.190 122 Y HN 0.483 nan 8.280 nan 0.000 0.446 123 V N 5.980 125.822 119.914 -0.119 0.000 2.357 123 V HA 0.807 4.927 4.120 0.000 0.000 0.284 123 V C 0.181 176.332 176.094 0.095 0.000 1.018 123 V CA -0.163 62.164 62.300 0.046 0.000 0.841 123 V CB 0.870 32.688 31.823 -0.008 0.000 0.991 123 V HN 0.935 nan 8.190 nan 0.000 0.437 124 G N 2.508 111.483 108.800 0.293 0.000 2.730 124 G HA2 0.646 4.606 3.960 0.000 0.000 0.289 124 G HA3 0.646 4.606 3.960 0.000 0.000 0.289 124 G C -0.313 174.694 174.900 0.177 0.000 1.341 124 G CA -0.043 45.243 45.100 0.309 0.000 0.932 124 G HN 0.613 nan 8.290 nan 0.000 0.481 125 D N -1.525 118.962 120.400 0.145 0.000 2.510 125 D HA 0.152 4.792 4.640 0.000 0.000 0.234 125 D C -0.556 175.808 176.300 0.105 0.000 1.178 125 D CA 0.103 54.165 54.000 0.104 0.000 0.816 125 D CB 1.053 41.900 40.800 0.077 0.000 1.143 125 D HN 0.221 nan 8.370 nan 0.000 0.526 126 D N -0.249 120.211 120.400 0.100 0.000 2.559 126 D HA 0.328 4.968 4.640 0.000 0.000 0.250 126 D C 1.449 177.768 176.300 0.030 0.000 1.135 126 D CA -0.684 53.350 54.000 0.057 0.000 0.955 126 D CB 2.039 42.859 40.800 0.032 0.000 1.442 126 D HN -0.178 nan 8.370 nan 0.000 0.471 127 L N 1.091 122.281 121.223 -0.055 0.000 2.187 127 L HA -0.096 4.244 4.340 0.000 0.000 0.213 127 L C 2.267 179.152 176.870 0.025 0.000 1.100 127 L CA 0.603 55.422 54.840 -0.035 0.000 0.765 127 L CB -0.324 41.653 42.059 -0.136 0.000 0.904 127 L HN 0.465 nan 8.230 nan 0.000 0.437 128 I N 0.300 120.870 120.570 0.000 0.000 2.423 128 I HA -0.287 3.883 4.170 0.000 0.000 0.254 128 I C 1.796 177.904 176.117 -0.015 0.000 1.151 128 I CA 1.601 62.901 61.300 0.001 0.000 1.421 128 I CB -0.290 37.712 38.000 0.004 0.000 1.079 128 I HN 0.222 nan 8.210 nan 0.000 0.431 129 D N -0.832 119.569 120.400 0.003 0.000 2.323 129 D HA -0.175 4.466 4.640 0.000 0.000 0.209 129 D C 1.751 177.925 176.300 -0.209 0.000 0.973 129 D CA 0.416 54.349 54.000 -0.112 0.000 0.874 129 D CB -0.364 40.455 40.800 0.030 0.000 0.930 129 D HN 0.587 nan 8.370 nan 0.000 0.521 130 W N 2.132 123.304 121.300 -0.213 0.000 2.358 130 W HA -0.098 4.562 4.660 0.000 0.000 0.303 130 W C -1.267 175.108 176.519 -0.240 0.000 1.208 130 W CA 0.822 58.045 57.345 -0.203 0.000 1.274 130 W CB -0.916 28.468 29.460 -0.126 0.000 1.138 130 W HN 0.008 nan 8.180 nan 0.000 0.515 131 P HA -0.217 nan 4.420 nan 0.000 0.216 131 P C 1.800 178.725 177.300 -0.624 0.000 1.150 131 P CA 2.044 64.868 63.100 -0.460 0.000 0.843 131 P CB -0.235 31.322 31.700 -0.238 0.000 0.787 132 V N -1.421 118.074 119.914 -0.698 0.000 2.346 132 V HA -0.197 3.923 4.120 0.000 0.000 0.244 132 V C 2.390 177.880 176.094 -1.007 0.000 1.037 132 V CA 1.709 63.423 62.300 -0.976 0.000 1.029 132 V CB -1.064 30.134 31.823 -1.043 0.000 0.663 132 V HN 0.068 nan 8.190 nan 0.000 0.454 133 M N -0.318 118.711 119.600 -0.951 0.000 2.149 133 M HA -0.253 4.227 4.480 0.000 0.000 0.261 133 M C 2.208 177.983 176.300 -0.876 0.000 1.064 133 M CA 1.942 56.812 55.300 -0.715 0.000 1.102 133 M CB -0.502 31.881 32.600 -0.362 0.000 1.369 133 M HN 0.372 nan 8.290 nan 0.000 0.408 134 E N 0.612 119.948 120.200 -1.441 0.000 2.171 134 E HA -0.227 4.123 4.350 0.000 0.000 0.197 134 E C 1.624 177.898 176.600 -0.544 0.000 0.997 134 E CA 1.269 56.948 56.400 -1.201 0.000 0.810 134 E CB 0.147 29.146 29.700 -1.168 0.000 0.738 134 E HN 0.473 nan 8.360 nan 0.000 0.467 135 K N 0.207 120.307 120.400 -0.499 0.000 2.314 135 K HA 0.029 4.349 4.320 0.000 0.000 0.198 135 K C 0.888 177.416 176.600 -0.119 0.000 1.045 135 K CA 0.439 56.571 56.287 -0.258 0.000 0.988 135 K CB 0.620 32.984 32.500 -0.227 0.000 0.783 135 K HN 0.073 nan 8.250 nan 0.000 0.484 136 V N -2.181 117.633 119.914 -0.166 0.000 3.036 136 V HA 0.359 4.479 4.120 0.000 0.000 0.308 136 V C 1.375 177.474 176.094 0.009 0.000 1.070 136 V CA -0.273 62.021 62.300 -0.010 0.000 1.056 136 V CB 1.194 33.026 31.823 0.017 0.000 1.084 136 V HN 0.158 nan 8.190 nan 0.000 0.471 137 G N 0.940 109.768 108.800 0.047 0.000 2.408 137 G HA2 0.019 3.979 3.960 0.000 0.000 0.217 137 G HA3 0.019 3.979 3.960 0.000 0.000 0.217 137 G C 0.320 175.249 174.900 0.047 0.000 1.150 137 G CA 1.026 46.151 45.100 0.041 0.000 0.776 137 G HN 0.773 nan 8.290 nan 0.000 0.542 138 L N 1.783 123.043 121.223 0.061 0.000 2.427 138 L HA 0.512 4.852 4.340 0.000 0.000 0.264 138 L C -0.104 176.833 176.870 0.111 0.000 0.989 138 L CA -0.800 54.087 54.840 0.079 0.000 0.865 138 L CB 1.767 43.862 42.059 0.060 0.000 1.209 138 L HN 0.053 nan 8.230 nan 0.000 0.430 139 S N 3.575 119.352 115.700 0.129 0.000 2.525 139 S HA 0.850 5.320 4.470 0.000 0.000 0.278 139 S C -0.409 174.319 174.600 0.214 0.000 1.234 139 S CA -0.660 57.644 58.200 0.172 0.000 1.058 139 S CB 1.649 64.957 63.200 0.180 0.000 0.983 139 S HN 0.359 nan 8.310 nan 0.000 0.495 140 V N 1.990 122.042 119.914 0.229 0.000 2.531 140 V HA 0.764 4.884 4.120 0.000 0.000 0.301 140 V C 0.125 176.324 176.094 0.175 0.000 1.034 140 V CA -0.789 61.637 62.300 0.210 0.000 0.865 140 V CB 1.352 33.304 31.823 0.214 0.000 0.995 140 V HN 1.189 nan 8.190 nan 0.000 0.424 141 A N 4.285 127.168 122.820 0.106 0.000 2.292 141 A HA 0.831 5.151 4.320 0.000 0.000 0.319 141 A C -0.017 177.572 177.584 0.007 0.000 1.206 141 A CA -0.542 51.535 52.037 0.066 0.000 0.835 141 A CB 1.343 20.363 19.000 0.032 0.000 1.164 141 A HN 1.393 nan 8.150 nan 0.000 0.505 142 V N 0.565 120.492 119.914 0.021 0.000 3.051 142 V HA 0.481 4.601 4.120 0.000 0.000 0.306 142 V C 1.482 177.554 176.094 -0.038 0.000 1.083 142 V CA 0.256 62.551 62.300 -0.009 0.000 1.104 142 V CB 0.139 31.971 31.823 0.014 0.000 1.027 142 V HN 1.455 nan 8.190 nan 0.000 0.483 143 A N 2.320 125.107 122.820 -0.055 0.000 1.927 143 A HA -0.198 4.122 4.320 0.000 0.000 0.220 143 A C 1.463 179.021 177.584 -0.043 0.000 1.185 143 A CA 2.128 54.129 52.037 -0.061 0.000 0.639 143 A CB -0.865 18.106 19.000 -0.047 0.000 0.820 143 A HN 1.215 nan 8.150 nan 0.000 0.451 144 D N -0.860 119.524 120.400 -0.026 0.000 2.615 144 D HA 0.509 5.149 4.640 0.000 0.000 0.236 144 D C 0.357 176.650 176.300 -0.012 0.000 1.233 144 D CA 0.269 54.254 54.000 -0.024 0.000 0.829 144 D CB -0.690 40.100 40.800 -0.017 0.000 1.024 144 D HN 0.410 nan 8.370 nan 0.000 0.490 145 A N 0.550 123.367 122.820 -0.004 0.000 2.429 145 A HA 0.074 4.394 4.320 0.000 0.000 0.242 145 A C 0.495 178.095 177.584 0.028 0.000 1.088 145 A CA -0.321 51.733 52.037 0.029 0.000 0.784 145 A CB -0.060 18.962 19.000 0.036 0.000 1.038 145 A HN 0.530 nan 8.150 nan 0.000 0.501 146 H N 1.125 120.185 119.070 -0.017 0.000 3.064 146 H HA 0.011 4.567 4.556 0.000 0.000 0.329 146 H C -1.611 173.690 175.328 -0.045 0.000 1.020 146 H CA -0.672 55.360 56.048 -0.028 0.000 1.402 146 H CB 0.761 30.509 29.762 -0.024 0.000 1.379 146 H HN 0.236 nan 8.280 nan 0.000 0.594 147 P HA -0.150 nan 4.420 nan 0.000 0.217 147 P C 1.735 179.005 177.300 -0.050 0.000 1.148 147 P CA 1.091 64.077 63.100 -0.189 0.000 0.828 147 P CB 0.175 31.717 31.700 -0.263 0.000 0.783 148 L N -2.058 119.245 121.223 0.134 0.000 2.291 148 L HA -0.088 4.252 4.340 0.000 0.000 0.214 148 L C 2.239 179.079 176.870 -0.049 0.000 1.120 148 L CA 0.545 55.431 54.840 0.077 0.000 0.799 148 L CB -0.622 41.516 42.059 0.132 0.000 0.925 148 L HN 0.004 nan 8.230 nan 0.000 0.446 149 L N -0.076 121.148 121.223 0.003 0.000 2.131 149 L HA -0.096 4.244 4.340 0.000 0.000 0.206 149 L C 2.272 179.063 176.870 -0.132 0.000 1.087 149 L CA 1.430 56.209 54.840 -0.101 0.000 0.767 149 L CB -0.171 41.894 42.059 0.009 0.000 0.917 149 L HN 0.059 nan 8.230 nan 0.000 0.441 150 I N 0.404 120.928 120.570 -0.077 0.000 2.151 150 I HA -0.265 3.905 4.170 0.000 0.000 0.243 150 I C -0.380 175.676 176.117 -0.101 0.000 1.080 150 I CA 1.518 62.772 61.300 -0.078 0.000 1.339 150 I CB -1.537 36.420 38.000 -0.071 0.000 1.039 150 I HN 0.300 nan 8.210 nan 0.000 0.409 151 P HA -0.064 nan 4.420 nan 0.000 0.229 151 P C 1.207 178.412 177.300 -0.159 0.000 1.160 151 P CA 1.112 64.140 63.100 -0.120 0.000 0.777 151 P CB -0.069 31.562 31.700 -0.116 0.000 0.814 152 R N -0.332 119.997 120.500 -0.284 0.000 2.161 152 R HA 0.230 4.570 4.340 0.000 0.000 0.213 152 R C 1.110 177.319 176.300 -0.152 0.000 1.055 152 R CA 0.267 56.082 56.100 -0.476 0.000 0.996 152 R CB -0.420 29.099 30.300 -1.300 0.000 0.901 152 R HN 0.114 nan 8.270 nan 0.000 0.456 153 A N 1.451 124.261 122.820 -0.018 0.000 2.351 153 A HA 0.058 4.378 4.320 0.000 0.000 0.257 153 A C 0.257 177.925 177.584 0.139 0.000 1.087 153 A CA -0.486 51.648 52.037 0.163 0.000 0.798 153 A CB 0.427 19.505 19.000 0.131 0.000 1.033 153 A HN 0.054 nan 8.150 nan 0.000 0.488 154 D N -0.799 119.710 120.400 0.182 0.000 2.117 154 D HA -0.070 4.570 4.640 0.000 0.000 0.197 154 D C -0.180 176.243 176.300 0.205 0.000 0.987 154 D CA 2.072 56.171 54.000 0.164 0.000 0.829 154 D CB -0.020 40.873 40.800 0.156 0.000 0.961 154 D HN 0.546 nan 8.370 nan 0.000 0.460 155 Y N 0.159 120.493 120.300 0.057 0.000 2.406 155 Y HA 0.390 4.940 4.550 -0.000 0.000 0.340 155 Y C -1.280 174.639 175.900 0.032 0.000 0.975 155 Y CA -0.974 57.148 58.100 0.037 0.000 1.056 155 Y CB 1.647 40.125 38.460 0.030 0.000 1.210 155 Y HN -0.394 nan 8.280 nan 0.000 0.448 156 V N 5.646 125.202 119.914 -0.597 0.000 2.370 156 V HA 0.325 4.445 4.120 0.000 0.000 0.283 156 V C 0.105 175.673 176.094 -0.877 0.000 1.023 156 V CA -0.569 61.432 62.300 -0.497 0.000 0.857 156 V CB 1.474 33.135 31.823 -0.270 0.000 0.985 156 V HN 0.904 nan 8.190 nan 0.000 0.443 157 T N 2.709 116.951 114.554 -0.521 0.000 2.900 157 T HA 0.222 4.572 4.350 0.000 0.000 0.307 157 T C 1.055 175.615 174.700 -0.233 0.000 1.065 157 T CA -0.232 61.653 62.100 -0.358 0.000 1.105 157 T CB 1.013 69.821 68.868 -0.100 0.000 0.979 157 T HN 0.494 nan 8.240 nan 0.000 0.544 158 R N 0.633 121.055 120.500 -0.130 0.000 2.093 158 R HA 0.263 4.603 4.340 0.000 0.000 0.224 158 R C 0.608 176.903 176.300 -0.009 0.000 1.101 158 R CA 0.736 56.818 56.100 -0.030 0.000 0.979 158 R CB -0.262 30.094 30.300 0.093 0.000 0.877 158 R HN 0.618 nan 8.270 nan 0.000 0.441 159 I N 0.693 121.249 120.570 -0.023 0.000 2.440 159 I HA 0.308 4.478 4.170 0.000 0.000 0.294 159 I C 0.545 176.658 176.117 -0.006 0.000 0.995 159 I CA -1.468 59.839 61.300 0.010 0.000 1.306 159 I CB 0.902 38.921 38.000 0.031 0.000 1.407 159 I HN 0.059 nan 8.210 nan 0.000 0.501 160 A N 4.182 127.007 122.820 0.009 0.000 2.346 160 A HA 0.541 4.861 4.320 0.000 0.000 0.252 160 A C 0.811 178.403 177.584 0.013 0.000 1.089 160 A CA -0.043 51.997 52.037 0.005 0.000 0.797 160 A CB -0.135 18.870 19.000 0.008 0.000 1.047 160 A HN 0.912 nan 8.150 nan 0.000 0.494 161 G N -0.963 107.845 108.800 0.014 0.000 2.321 161 G HA2 0.484 4.444 3.960 0.000 0.000 0.237 161 G HA3 0.484 4.444 3.960 0.000 0.000 0.237 161 G C 1.267 176.182 174.900 0.024 0.000 1.282 161 G CA 0.494 45.608 45.100 0.022 0.000 0.886 161 G HN 2.329 nan 8.290 nan 0.000 0.528 162 G N 1.936 110.757 108.800 0.034 0.000 2.212 162 G HA2 -0.285 3.676 3.960 0.000 0.000 0.266 162 G HA3 -0.285 3.676 3.960 0.000 0.000 0.266 162 G C 1.332 176.260 174.900 0.047 0.000 0.978 162 G CA 0.670 45.792 45.100 0.036 0.000 0.632 162 G HN 0.712 nan 8.290 nan 0.000 0.537 163 R N -0.117 120.410 120.500 0.046 0.000 2.437 163 R HA 0.431 4.771 4.340 0.000 0.000 0.257 163 R C 1.686 178.026 176.300 0.066 0.000 0.927 163 R CA 0.977 57.108 56.100 0.051 0.000 1.078 163 R CB 0.400 30.725 30.300 0.042 0.000 1.161 163 R HN 1.387 nan 8.270 nan 0.000 0.529 164 G N -0.267 108.573 108.800 0.067 0.000 2.173 164 G HA2 -0.201 3.759 3.960 0.000 0.000 0.142 164 G HA3 -0.201 3.759 3.960 0.000 0.000 0.142 164 G C 0.922 175.845 174.900 0.039 0.000 1.019 164 G CA 0.159 45.306 45.100 0.079 0.000 0.699 164 G HN 0.286 nan 8.290 nan 0.000 0.495 165 A N -0.038 122.794 122.820 0.019 0.000 1.908 165 A HA 0.187 4.507 4.320 0.000 0.000 0.218 165 A C 2.542 180.123 177.584 -0.005 0.000 1.181 165 A CA 2.688 54.717 52.037 -0.013 0.000 0.627 165 A CB -0.428 18.574 19.000 0.004 0.000 0.818 165 A HN 1.067 nan 8.150 nan 0.000 0.445 166 V N -0.098 119.832 119.914 0.027 0.000 2.358 166 V HA -0.208 3.912 4.120 0.000 0.000 0.246 166 V C 2.646 178.762 176.094 0.038 0.000 1.047 166 V CA 2.244 64.564 62.300 0.033 0.000 1.035 166 V CB -0.797 31.056 31.823 0.050 0.000 0.658 166 V HN 0.654 nan 8.190 nan 0.000 0.452 167 R N 1.013 121.551 120.500 0.062 0.000 2.091 167 R HA -0.221 4.119 4.340 0.000 0.000 0.238 167 R C 2.226 178.570 176.300 0.072 0.000 1.136 167 R CA 2.313 58.474 56.100 0.102 0.000 0.959 167 R CB -0.728 29.664 30.300 0.153 0.000 0.856 167 R HN 0.669 nan 8.270 nan 0.000 0.437 168 E N -0.607 119.554 120.200 -0.065 0.000 2.058 168 E HA -0.174 4.176 4.350 0.000 0.000 0.194 168 E C 1.729 178.235 176.600 -0.156 0.000 0.997 168 E CA 1.903 58.074 56.400 -0.381 0.000 0.801 168 E CB -0.017 29.241 29.700 -0.736 0.000 0.746 168 E HN 0.233 nan 8.360 nan 0.000 0.450 169 V N 0.606 120.484 119.914 -0.059 0.000 2.295 169 V HA -0.331 3.789 4.120 0.000 0.000 0.246 169 V C 2.631 178.719 176.094 -0.011 0.000 1.049 169 V CA 1.686 63.973 62.300 -0.022 0.000 1.024 169 V CB -0.582 31.254 31.823 0.020 0.000 0.648 169 V HN 0.554 nan 8.190 nan 0.000 0.447 170 C N 0.234 119.545 119.300 0.017 0.000 2.398 170 C HA -0.200 4.260 4.460 0.000 0.000 0.276 170 C C 2.567 177.587 174.990 0.049 0.000 1.222 170 C CA 1.136 60.173 59.018 0.032 0.000 1.746 170 C CB -1.136 26.633 27.740 0.049 0.000 2.039 170 C HN 0.603 nan 8.230 nan 0.000 0.470 171 D N 0.408 120.862 120.400 0.091 0.000 2.123 171 D HA -0.119 4.521 4.640 0.000 0.000 0.196 171 D C 1.900 178.248 176.300 0.080 0.000 0.992 171 D CA 0.958 55.037 54.000 0.132 0.000 0.833 171 D CB -0.592 40.375 40.800 0.279 0.000 0.954 171 D HN 0.362 nan 8.370 nan 0.000 0.455 172 L N 0.704 121.942 121.223 0.025 0.000 2.017 172 L HA -0.126 4.214 4.340 0.000 0.000 0.208 172 L C 2.230 179.075 176.870 -0.040 0.000 1.073 172 L CA 1.424 56.236 54.840 -0.047 0.000 0.745 172 L CB -0.594 41.351 42.059 -0.189 0.000 0.894 172 L HN 0.013 nan 8.230 nan 0.000 0.432 173 L N -1.274 119.932 121.223 -0.030 0.000 2.017 173 L HA -0.252 4.088 4.340 0.000 0.000 0.208 173 L C 2.557 179.424 176.870 -0.004 0.000 1.073 173 L CA 1.443 56.272 54.840 -0.018 0.000 0.745 173 L CB -0.710 41.343 42.059 -0.010 0.000 0.894 173 L HN 0.310 nan 8.230 nan 0.000 0.432 174 L N -0.715 120.514 121.223 0.010 0.000 2.046 174 L HA -0.232 4.108 4.340 0.000 0.000 0.208 174 L C 2.583 179.463 176.870 0.017 0.000 1.077 174 L CA 0.751 55.600 54.840 0.016 0.000 0.747 174 L CB -0.466 41.611 42.059 0.029 0.000 0.896 174 L HN 0.242 nan 8.230 nan 0.000 0.432 175 L N 0.361 121.596 121.223 0.021 0.000 2.017 175 L HA -0.144 4.196 4.340 0.000 0.000 0.208 175 L C 2.654 179.527 176.870 0.006 0.000 1.073 175 L CA 2.037 56.888 54.840 0.018 0.000 0.745 175 L CB -0.713 41.361 42.059 0.025 0.000 0.894 175 L HN 0.144 nan 8.230 nan 0.000 0.432 176 A N -1.370 121.447 122.820 -0.005 0.000 2.024 176 A HA -0.235 4.085 4.320 0.000 0.000 0.220 176 A C 2.085 179.666 177.584 -0.004 0.000 1.164 176 A CA 1.862 53.893 52.037 -0.010 0.000 0.643 176 A CB -0.496 18.490 19.000 -0.023 0.000 0.806 176 A HN 0.713 nan 8.150 nan 0.000 0.451 177 Q N -1.744 118.055 119.800 -0.001 0.000 2.247 177 Q HA 0.308 4.648 4.340 0.000 0.000 0.204 177 Q C 0.831 176.833 176.000 0.003 0.000 0.872 177 Q CA 0.207 56.010 55.803 0.001 0.000 0.951 177 Q CB 0.368 29.107 28.738 0.000 0.000 1.099 177 Q HN 0.809 nan 8.270 nan 0.000 0.501 178 G N 1.924 110.727 108.800 0.006 0.000 2.221 178 G HA2 -0.321 3.640 3.960 0.000 0.000 0.265 178 G HA3 -0.321 3.640 3.960 0.000 0.000 0.265 178 G C 0.488 175.393 174.900 0.009 0.000 1.041 178 G CA 0.742 45.847 45.100 0.008 0.000 0.807 178 G HN 0.332 nan 8.290 nan 0.000 0.502 179 K N -1.305 119.102 120.400 0.011 0.000 2.402 179 K HA 0.375 4.695 4.320 0.000 0.000 0.203 179 K C 2.136 178.748 176.600 0.019 0.000 1.077 179 K CA -0.039 56.255 56.287 0.011 0.000 1.051 179 K CB 0.324 32.828 32.500 0.006 0.000 0.907 179 K HN 0.243 nan 8.250 nan 0.000 0.554 180 L N 1.846 123.085 121.223 0.026 0.000 2.027 180 L HA -0.150 4.190 4.340 0.000 0.000 0.206 180 L C 1.267 178.163 176.870 0.044 0.000 1.074 180 L CA 2.014 56.879 54.840 0.041 0.000 0.745 180 L CB -0.180 41.906 42.059 0.046 0.000 0.898 180 L HN 0.073 nan 8.230 nan 0.000 0.433 181 D N -0.236 120.183 120.400 0.032 0.000 2.116 181 D HA -0.179 4.461 4.640 0.000 0.000 0.193 181 D C 1.862 178.182 176.300 0.033 0.000 0.998 181 D CA 1.449 55.467 54.000 0.030 0.000 0.836 181 D CB -0.074 40.738 40.800 0.020 0.000 0.951 181 D HN 0.422 nan 8.370 nan 0.000 0.449 182 E N 0.004 120.220 120.200 0.027 0.000 2.479 182 E HA 0.223 4.573 4.350 0.000 0.000 0.193 182 E C 0.360 176.974 176.600 0.022 0.000 1.049 182 E CA -0.093 56.320 56.400 0.023 0.000 0.870 182 E CB 0.165 29.873 29.700 0.014 0.000 0.944 182 E HN 0.128 nan 8.360 nan 0.000 0.492 183 A N 1.649 124.486 122.820 0.029 0.000 2.462 183 A HA 0.243 4.563 4.320 0.000 0.000 0.243 183 A C 0.099 177.694 177.584 0.018 0.000 1.076 183 A CA 0.297 52.341 52.037 0.013 0.000 0.773 183 A CB 0.249 19.260 19.000 0.018 0.000 1.010 183 A HN -0.045 nan 8.150 nan 0.000 0.493 184 K N 0.870 121.242 120.400 -0.047 0.000 2.464 184 K HA 0.656 4.976 4.320 0.000 0.000 0.253 184 K C 0.067 176.516 176.600 -0.251 0.000 0.933 184 K CA -0.182 56.064 56.287 -0.067 0.000 0.801 184 K CB 2.621 35.112 32.500 -0.014 0.000 1.271 184 K HN 0.954 nan 8.250 nan 0.000 0.430 185 G N 1.028 109.550 108.800 -0.463 0.000 2.870 185 G HA2 0.448 4.408 3.960 0.000 0.000 0.299 185 G HA3 0.448 4.408 3.960 0.000 0.000 0.299 185 G C -1.700 173.039 174.900 -0.268 0.000 1.324 185 G CA -0.532 44.217 45.100 -0.586 0.000 0.808 185 G HN 0.346 nan 8.290 nan 0.000 0.535 186 Q N 0.204 119.915 119.800 -0.148 0.000 2.340 186 Q HA 0.498 4.838 4.340 0.000 0.000 0.268 186 Q C -0.362 175.774 176.000 0.225 0.000 1.031 186 Q CA -0.609 55.249 55.803 0.090 0.000 0.804 186 Q CB 1.998 30.754 28.738 0.029 0.000 1.286 186 Q HN 0.593 nan 8.270 nan 0.000 0.448 187 S N 3.013 118.904 115.700 0.319 0.000 3.065 187 S HA 0.508 4.978 4.470 0.000 0.000 0.311 187 S C 0.262 174.933 174.600 0.119 0.000 1.204 187 S CA -0.514 57.826 58.200 0.234 0.000 1.040 187 S CB -1.144 62.127 63.200 0.118 0.000 1.436 187 S HN 0.600 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.629 120.570 0.099 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 38.015 38.000 0.026 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494