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 3l1a_1_A DATA FIRST_RESID 3 DATA SEQUENCE DRDRLRPPLD ERSLRDQLIG AGSGWRQLDV VAQTGSTNAD LLARAASGAD DATA SEQUENCE IDGVVLIAEH QTAGRGRHGR GWAATARAQI ILSVGVRVVD VPVQAWGWLS DATA SEQUENCE LAAGLAVLDS VAPLIAVPPA ETGLKWPNDV LARGGKLAGI LAEVAQPFVV DATA SEQUENCE LGVGLNVTQA PEEVDPDATS LLDLGVAAPD RNRIASRLLR ELEARIIQWR DATA SEQUENCE NANPQLAADY RARSLTIGSR VRVELPGGQD VVGIARDIDD QGRLCLDVGG DATA SEQUENCE RTVVVSAGDV VHLR 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.294 176.300 -0.011 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 3 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 4 R N 1.322 121.815 120.500 -0.011 0.000 2.539 4 R HA 0.747 5.107 4.340 0.035 0.000 0.275 4 R C -0.218 176.072 176.300 -0.015 0.000 1.077 4 R CA -0.086 56.006 56.100 -0.013 0.000 1.097 4 R CB 0.399 30.692 30.300 -0.012 0.000 1.018 4 R HN 0.355 nan 8.270 nan 0.000 0.483 5 D N -1.602 118.787 120.400 -0.019 0.000 2.855 5 D HA 0.650 5.311 4.640 0.035 0.000 0.247 5 D C -0.286 175.998 176.300 -0.028 0.000 1.066 5 D CA 0.824 54.811 54.000 -0.022 0.000 0.758 5 D CB 0.962 41.749 40.800 -0.021 0.000 2.338 5 D HN 1.014 nan 8.370 nan 0.000 0.460 6 R N -0.485 119.997 120.500 -0.029 0.000 3.309 6 R HA 0.962 5.323 4.340 0.035 0.000 0.270 6 R C 0.651 176.932 176.300 -0.031 0.000 0.901 6 R CA 0.622 56.700 56.100 -0.036 0.000 0.793 6 R CB -1.246 29.033 30.300 -0.035 0.000 1.578 6 R HN 2.119 nan 8.270 nan 0.000 0.475 7 L N -1.622 119.581 121.223 -0.033 0.000 7.477 7 L HA 0.246 4.606 4.340 0.035 0.000 0.053 7 L C 0.610 177.464 176.870 -0.027 0.000 1.621 7 L CA 2.753 57.576 54.840 -0.027 0.000 1.472 7 L CB -2.268 39.778 42.059 -0.022 0.000 2.899 7 L HN 2.687 nan 8.230 nan 0.000 1.166 8 R N -1.928 118.559 120.500 -0.022 0.000 3.120 8 R HA 0.111 4.472 4.340 0.035 0.000 0.381 8 R C -2.912 173.377 176.300 -0.018 0.000 1.157 8 R CA -0.143 55.945 56.100 -0.020 0.000 1.130 8 R CB -1.558 28.729 30.300 -0.022 0.000 2.812 8 R HN 1.083 nan 8.270 nan 0.000 0.588 9 P HA 0.271 nan 4.420 nan 0.000 0.275 9 P C -2.442 174.849 177.300 -0.015 0.000 1.228 9 P CA -1.152 61.939 63.100 -0.015 0.000 0.786 9 P CB 0.543 32.235 31.700 -0.014 0.000 0.927 10 P HA 0.306 nan 4.420 nan 0.000 0.296 10 P C -0.620 176.671 177.300 -0.016 0.000 1.301 10 P CA -0.484 62.607 63.100 -0.015 0.000 0.862 10 P CB 0.744 32.435 31.700 -0.014 0.000 1.046 11 L N 2.588 123.800 121.223 -0.018 0.000 2.513 11 L HA 0.067 4.428 4.340 0.035 0.000 0.272 11 L C 0.985 177.842 176.870 -0.022 0.000 1.187 11 L CA 0.483 55.309 54.840 -0.023 0.000 0.895 11 L CB 0.017 42.058 42.059 -0.029 0.000 1.147 11 L HN 0.314 nan 8.230 nan 0.000 0.483 12 D N 3.901 124.288 120.400 -0.022 0.000 2.380 12 D HA -0.013 4.647 4.640 0.035 0.000 0.230 12 D C 0.821 177.106 176.300 -0.024 0.000 1.154 12 D CA -0.010 53.979 54.000 -0.020 0.000 0.859 12 D CB 1.145 41.935 40.800 -0.015 0.000 1.045 12 D HN 0.623 nan 8.370 nan 0.000 0.495 13 E N 3.219 123.404 120.200 -0.025 0.000 2.106 13 E HA -0.254 4.117 4.350 0.035 0.000 0.192 13 E C 2.045 178.631 176.600 -0.023 0.000 0.984 13 E CA 1.002 57.384 56.400 -0.029 0.000 0.806 13 E CB 0.324 30.007 29.700 -0.028 0.000 0.750 13 E HN 0.483 nan 8.360 nan 0.000 0.458 14 R N 0.530 121.020 120.500 -0.016 0.000 2.092 14 R HA -0.036 4.324 4.340 0.035 0.000 0.231 14 R C 2.285 178.579 176.300 -0.009 0.000 1.119 14 R CA 1.630 57.723 56.100 -0.011 0.000 0.970 14 R CB -1.244 29.051 30.300 -0.008 0.000 0.864 14 R HN 0.108 nan 8.270 nan 0.000 0.440 15 S N 0.630 116.324 115.700 -0.011 0.000 2.357 15 S HA 0.031 4.522 4.470 0.035 0.000 0.221 15 S C 2.119 176.713 174.600 -0.011 0.000 1.031 15 S CA 1.255 59.450 58.200 -0.009 0.000 0.982 15 S CB -0.203 62.992 63.200 -0.009 0.000 0.853 15 S HN 0.463 nan 8.310 nan 0.000 0.458 16 L N 0.867 122.077 121.223 -0.022 0.000 2.083 16 L HA -0.099 4.262 4.340 0.035 0.000 0.209 16 L C 2.679 179.534 176.870 -0.025 0.000 1.083 16 L CA 1.179 55.999 54.840 -0.032 0.000 0.752 16 L CB -0.417 41.608 42.059 -0.057 0.000 0.899 16 L HN 0.191 nan 8.230 nan 0.000 0.433 17 R N 0.663 121.151 120.500 -0.021 0.000 2.096 17 R HA -0.205 4.155 4.340 0.035 0.000 0.229 17 R C 1.942 178.248 176.300 0.010 0.000 1.134 17 R CA 2.196 58.291 56.100 -0.008 0.000 0.917 17 R CB -0.519 29.776 30.300 -0.008 0.000 0.832 17 R HN 0.533 nan 8.270 nan 0.000 0.430 18 D N -0.649 119.756 120.400 0.009 0.000 2.348 18 D HA -0.165 4.495 4.640 0.035 0.000 0.216 18 D C 1.539 177.852 176.300 0.022 0.000 0.970 18 D CA 0.663 54.673 54.000 0.016 0.000 0.889 18 D CB -0.193 40.614 40.800 0.011 0.000 0.912 18 D HN 0.303 nan 8.370 nan 0.000 0.524 19 Q N -0.580 119.232 119.800 0.021 0.000 2.408 19 Q HA 0.150 4.511 4.340 0.035 0.000 0.205 19 Q C 0.830 176.859 176.000 0.049 0.000 0.919 19 Q CA 0.295 56.115 55.803 0.028 0.000 0.932 19 Q CB 0.251 29.000 28.738 0.019 0.000 1.058 19 Q HN 0.287 nan 8.270 nan 0.000 0.517 20 L N -0.338 120.919 121.223 0.057 0.000 3.076 20 L HA 0.274 4.635 4.340 0.035 0.000 0.271 20 L C -0.282 176.683 176.870 0.160 0.000 1.152 20 L CA 0.025 54.931 54.840 0.111 0.000 0.996 20 L CB 1.033 43.127 42.059 0.059 0.000 1.453 20 L HN 0.082 nan 8.230 nan 0.000 0.571 21 I N 0.542 121.174 120.570 0.104 0.000 2.396 21 I HA 0.579 4.770 4.170 0.035 0.000 0.292 21 I C 1.098 177.271 176.117 0.093 0.000 0.999 21 I CA 0.076 61.447 61.300 0.118 0.000 1.310 21 I CB 0.215 38.258 38.000 0.072 0.000 1.404 21 I HN 0.305 nan 8.210 nan 0.000 0.496 22 G N 4.488 113.346 108.800 0.098 0.000 2.584 22 G HA2 0.178 4.158 3.960 0.035 0.000 0.229 22 G HA3 0.178 4.158 3.960 0.035 0.000 0.229 22 G C 0.427 175.353 174.900 0.044 0.000 1.320 22 G CA 0.079 45.215 45.100 0.060 0.000 0.891 22 G HN 1.610 nan 8.290 nan 0.000 0.573 23 A N -2.621 120.217 122.820 0.030 0.000 5.395 23 A HA 0.072 4.413 4.320 0.035 0.000 0.332 23 A C 2.980 180.571 177.584 0.012 0.000 1.754 23 A CA 3.935 55.984 52.037 0.020 0.000 0.716 23 A CB -1.376 17.637 19.000 0.022 0.000 1.411 23 A HN 2.852 nan 8.150 nan 0.000 0.398 24 G N -0.602 108.203 108.800 0.008 0.000 2.422 24 G HA2 0.247 4.228 3.960 0.035 0.000 0.218 24 G HA3 0.247 4.228 3.960 0.035 0.000 0.218 24 G C 1.083 175.968 174.900 -0.024 0.000 1.140 24 G CA 1.872 46.968 45.100 -0.006 0.000 0.775 24 G HN 2.193 nan 8.290 nan 0.000 0.545 25 S N -0.164 115.530 115.700 -0.010 0.000 2.573 25 S HA 0.387 4.878 4.470 0.035 0.000 0.277 25 S C 1.396 175.923 174.600 -0.123 0.000 1.346 25 S CA 0.145 58.315 58.200 -0.050 0.000 1.034 25 S CB 1.612 64.845 63.200 0.055 0.000 0.879 25 S HN 0.311 nan 8.310 nan 0.000 0.528 26 G N 0.555 109.160 108.800 -0.326 0.000 3.026 26 G HA2 0.130 4.111 3.960 0.035 0.000 0.208 26 G HA3 0.130 4.111 3.960 0.035 0.000 0.208 26 G C -0.236 174.421 174.900 -0.404 0.000 1.169 26 G CA -0.786 44.082 45.100 -0.386 0.000 0.788 26 G HN 0.753 nan 8.290 nan 0.000 0.533 27 W N 0.353 121.657 121.300 0.007 0.000 2.342 27 W HA 0.503 5.184 4.660 0.035 0.000 0.310 27 W C 1.198 177.715 176.519 -0.003 0.000 1.128 27 W CA -1.318 56.026 57.345 -0.002 0.000 1.322 27 W CB 1.027 30.485 29.460 -0.004 0.000 1.251 27 W HN -0.069 nan 8.180 nan 0.000 0.439 28 R N 1.445 122.100 120.500 0.258 0.000 2.173 28 R HA 0.019 4.379 4.340 0.035 0.000 0.208 28 R C 0.382 176.746 176.300 0.107 0.000 1.035 28 R CA 0.677 56.858 56.100 0.135 0.000 1.004 28 R CB 0.484 30.841 30.300 0.094 0.000 0.917 28 R HN 0.533 nan 8.270 nan 0.000 0.462 29 Q N 0.030 119.897 119.800 0.112 0.000 2.545 29 Q HA 0.376 4.737 4.340 0.035 0.000 0.273 29 Q C -2.217 173.781 176.000 -0.003 0.000 0.975 29 Q CA -0.534 55.295 55.803 0.044 0.000 0.876 29 Q CB 1.639 30.391 28.738 0.023 0.000 1.472 29 Q HN 0.101 nan 8.270 nan 0.000 0.389 30 L N 2.617 123.821 121.223 -0.032 0.000 2.455 30 L HA 0.671 5.032 4.340 0.035 0.000 0.264 30 L C -1.969 174.863 176.870 -0.064 0.000 0.968 30 L CA -0.347 54.446 54.840 -0.079 0.000 0.827 30 L CB 2.057 44.053 42.059 -0.105 0.000 1.317 30 L HN 0.744 nan 8.230 nan 0.000 0.407 31 D N 3.741 124.096 120.400 -0.075 0.000 2.738 31 D HA 0.485 5.146 4.640 0.035 0.000 0.237 31 D C -1.147 175.116 176.300 -0.062 0.000 1.123 31 D CA -0.240 53.725 54.000 -0.057 0.000 0.856 31 D CB 3.147 43.918 40.800 -0.048 0.000 1.552 31 D HN 0.181 nan 8.370 nan 0.000 0.480 32 V N 1.462 121.347 119.914 -0.048 0.000 2.417 32 V HA 0.404 4.545 4.120 0.035 0.000 0.291 32 V C 0.310 176.387 176.094 -0.030 0.000 1.024 32 V CA -0.792 61.483 62.300 -0.042 0.000 0.861 32 V CB 1.586 33.386 31.823 -0.038 0.000 0.985 32 V HN 0.444 nan 8.190 nan 0.000 0.436 33 V N 2.279 122.177 119.914 -0.026 0.000 2.769 33 V HA 0.869 5.010 4.120 0.035 0.000 0.312 33 V C 1.014 177.106 176.094 -0.003 0.000 1.058 33 V CA 0.068 62.359 62.300 -0.016 0.000 0.952 33 V CB 1.641 33.453 31.823 -0.018 0.000 1.019 33 V HN 0.846 nan 8.190 nan 0.000 0.445 34 A N 1.615 124.438 122.820 0.005 0.000 2.015 34 A HA 0.127 4.467 4.320 0.035 0.000 0.219 34 A C 0.959 178.572 177.584 0.048 0.000 1.163 34 A CA 1.585 53.634 52.037 0.020 0.000 0.646 34 A CB -0.295 18.714 19.000 0.016 0.000 0.806 34 A HN 1.065 nan 8.150 nan 0.000 0.448 35 Q N -3.190 116.631 119.800 0.034 0.000 2.736 35 Q HA 0.445 4.805 4.340 0.035 0.000 0.273 35 Q C -1.527 174.475 176.000 0.002 0.000 0.948 35 Q CA -0.031 55.799 55.803 0.045 0.000 0.854 35 Q CB 1.015 29.807 28.738 0.089 0.000 1.569 35 Q HN 0.288 nan 8.270 nan 0.000 0.405 36 T N -0.165 114.372 114.554 -0.028 0.000 2.700 36 T HA 0.510 4.880 4.350 0.035 0.000 0.307 36 T C 0.192 174.851 174.700 -0.069 0.000 1.580 36 T CA 0.418 62.493 62.100 -0.042 0.000 0.992 36 T CB 0.896 69.740 68.868 -0.040 0.000 1.577 36 T HN 0.681 nan 8.240 nan 0.000 0.496 37 G N 0.733 109.495 108.800 -0.064 0.000 2.408 37 G HA2 0.336 4.317 3.960 0.035 0.000 0.213 37 G HA3 0.336 4.317 3.960 0.035 0.000 0.213 37 G C 0.470 175.323 174.900 -0.079 0.000 1.177 37 G CA 0.978 46.032 45.100 -0.078 0.000 0.802 37 G HN 1.164 nan 8.290 nan 0.000 0.533 38 S N -0.845 114.814 115.700 -0.069 0.000 2.689 38 S HA 0.359 4.850 4.470 0.035 0.000 0.274 38 S C 1.145 175.712 174.600 -0.055 0.000 1.176 38 S CA 0.522 58.685 58.200 -0.063 0.000 1.014 38 S CB 1.055 64.206 63.200 -0.083 0.000 1.071 38 S HN 0.413 nan 8.310 nan 0.000 0.478 39 T N 3.424 117.949 114.554 -0.048 0.000 2.737 39 T HA -0.166 4.205 4.350 0.035 0.000 0.269 39 T C 1.480 176.147 174.700 -0.055 0.000 1.040 39 T CA 1.926 63.995 62.100 -0.052 0.000 1.142 39 T CB -0.713 68.123 68.868 -0.053 0.000 0.861 39 T HN 0.572 nan 8.240 nan 0.000 0.456 40 N N 2.165 120.834 118.700 -0.051 0.000 2.084 40 N HA 0.119 4.879 4.740 0.035 0.000 0.190 40 N C 2.285 177.764 175.510 -0.051 0.000 1.030 40 N CA 1.602 54.621 53.050 -0.051 0.000 0.849 40 N CB -0.912 37.545 38.487 -0.050 0.000 1.012 40 N HN 0.595 nan 8.380 nan 0.000 0.423 41 A N 0.926 123.711 122.820 -0.057 0.000 1.908 41 A HA -0.181 4.159 4.320 0.035 0.000 0.218 41 A C 1.667 179.225 177.584 -0.042 0.000 1.181 41 A CA 1.962 53.968 52.037 -0.052 0.000 0.627 41 A CB -0.635 18.328 19.000 -0.063 0.000 0.818 41 A HN 0.219 nan 8.150 nan 0.000 0.445 42 D N 0.069 120.441 120.400 -0.046 0.000 2.097 42 D HA -0.102 4.558 4.640 0.035 0.000 0.197 42 D C 1.954 178.226 176.300 -0.047 0.000 0.984 42 D CA 0.991 54.965 54.000 -0.043 0.000 0.826 42 D CB -0.442 40.331 40.800 -0.045 0.000 0.973 42 D HN 0.443 nan 8.370 nan 0.000 0.460 43 L N 0.281 121.469 121.223 -0.058 0.000 2.046 43 L HA -0.102 4.258 4.340 0.035 0.000 0.208 43 L C 2.517 179.347 176.870 -0.067 0.000 1.077 43 L CA 0.574 55.368 54.840 -0.077 0.000 0.747 43 L CB -0.343 41.661 42.059 -0.091 0.000 0.896 43 L HN 0.054 nan 8.230 nan 0.000 0.432 44 L N -0.462 120.736 121.223 -0.041 0.000 2.189 44 L HA -0.248 4.112 4.340 0.035 0.000 0.214 44 L C 2.651 179.521 176.870 -0.001 0.000 1.097 44 L CA 1.141 55.975 54.840 -0.010 0.000 0.764 44 L CB -0.503 41.556 42.059 -0.000 0.000 0.900 44 L HN 0.298 nan 8.230 nan 0.000 0.436 45 A N -0.364 122.447 122.820 -0.015 0.000 1.911 45 A HA -0.080 4.261 4.320 0.035 0.000 0.212 45 A C 2.286 179.864 177.584 -0.010 0.000 1.189 45 A CA 0.425 52.458 52.037 -0.008 0.000 0.639 45 A CB -0.250 18.741 19.000 -0.015 0.000 0.839 45 A HN 0.234 nan 8.150 nan 0.000 0.449 46 R N 0.034 120.517 120.500 -0.029 0.000 2.119 46 R HA -0.203 4.158 4.340 0.035 0.000 0.246 46 R C 2.433 178.722 176.300 -0.018 0.000 1.146 46 R CA 1.362 57.442 56.100 -0.033 0.000 0.962 46 R CB -0.603 29.660 30.300 -0.061 0.000 0.863 46 R HN 0.513 nan 8.270 nan 0.000 0.442 47 A N 1.513 124.318 122.820 -0.025 0.000 1.859 47 A HA -0.210 4.131 4.320 0.035 0.000 0.217 47 A C 2.383 180.020 177.584 0.089 0.000 1.198 47 A CA 2.066 54.132 52.037 0.048 0.000 0.629 47 A CB -0.929 18.127 19.000 0.094 0.000 0.830 47 A HN 0.441 nan 8.150 nan 0.000 0.446 48 A N -0.952 121.905 122.820 0.063 0.000 2.172 48 A HA 0.077 4.418 4.320 0.035 0.000 0.216 48 A C 2.087 179.697 177.584 0.043 0.000 1.154 48 A CA 1.692 53.763 52.037 0.056 0.000 0.701 48 A CB -0.521 18.505 19.000 0.042 0.000 0.789 48 A HN 0.468 nan 8.150 nan 0.000 0.465 49 S N -2.007 113.713 115.700 0.034 0.000 2.548 49 S HA 0.380 4.871 4.470 0.035 0.000 0.215 49 S C 1.423 176.043 174.600 0.033 0.000 0.976 49 S CA 0.725 58.941 58.200 0.026 0.000 0.908 49 S CB 0.388 63.596 63.200 0.012 0.000 0.781 49 S HN 1.455 nan 8.310 nan 0.000 0.519 50 G N 1.083 109.914 108.800 0.052 0.000 2.231 50 G HA2 -0.099 3.882 3.960 0.035 0.000 0.206 50 G HA3 -0.099 3.882 3.960 0.035 0.000 0.206 50 G C 0.160 175.103 174.900 0.071 0.000 0.996 50 G CA -0.346 44.791 45.100 0.063 0.000 0.645 50 G HN 0.774 nan 8.290 nan 0.000 0.498 51 A N 0.675 123.522 122.820 0.045 0.000 2.454 51 A HA 0.513 4.854 4.320 0.035 0.000 0.260 51 A C 0.177 177.768 177.584 0.012 0.000 1.106 51 A CA 0.548 52.595 52.037 0.017 0.000 0.780 51 A CB 0.327 19.313 19.000 -0.024 0.000 1.044 51 A HN 0.374 nan 8.150 nan 0.000 0.498 52 D N 2.409 122.833 120.400 0.039 0.000 2.346 52 D HA 0.170 4.831 4.640 0.035 0.000 0.260 52 D C 0.872 177.062 176.300 -0.184 0.000 1.252 52 D CA 0.031 54.060 54.000 0.049 0.000 0.895 52 D CB 0.163 41.044 40.800 0.134 0.000 1.097 52 D HN 0.465 nan 8.370 nan 0.000 0.489 53 I N 0.080 120.280 120.570 -0.617 0.000 3.904 53 I HA 0.303 4.494 4.170 0.035 0.000 0.333 53 I C 0.296 176.178 176.117 -0.392 0.000 1.361 53 I CA -0.645 60.354 61.300 -0.502 0.000 1.116 53 I CB 0.059 37.734 38.000 -0.543 0.000 1.028 53 I HN 0.052 nan 8.210 nan 0.000 0.398 54 D N 2.632 122.881 120.400 -0.252 0.000 2.412 54 D HA 0.274 4.934 4.640 0.035 0.000 0.257 54 D C 1.484 177.824 176.300 0.068 0.000 1.217 54 D CA 1.550 55.568 54.000 0.031 0.000 0.897 54 D CB 0.556 41.486 40.800 0.216 0.000 1.132 54 D HN 0.555 nan 8.370 nan 0.000 0.493 55 G N 2.671 111.559 108.800 0.147 0.000 2.160 55 G HA2 -0.214 3.767 3.960 0.035 0.000 0.251 55 G HA3 -0.214 3.767 3.960 0.035 0.000 0.251 55 G C 0.157 175.306 174.900 0.415 0.000 1.008 55 G CA 0.271 45.564 45.100 0.321 0.000 0.724 55 G HN 0.557 nan 8.290 nan 0.000 0.514 56 V N 0.468 120.493 119.914 0.184 0.000 2.439 56 V HA 0.592 4.733 4.120 0.035 0.000 0.282 56 V C 0.642 176.712 176.094 -0.040 0.000 1.039 56 V CA -0.752 61.582 62.300 0.056 0.000 0.913 56 V CB 1.826 33.629 31.823 -0.034 0.000 0.983 56 V HN 0.247 nan 8.190 nan 0.000 0.460 57 V N 6.145 125.976 119.914 -0.139 0.000 2.483 57 V HA 0.565 4.706 4.120 0.035 0.000 0.295 57 V C -0.468 175.519 176.094 -0.178 0.000 1.035 57 V CA -0.617 61.520 62.300 -0.272 0.000 0.896 57 V CB 1.638 33.166 31.823 -0.492 0.000 0.986 57 V HN 0.651 nan 8.190 nan 0.000 0.447 58 L N 6.798 127.925 121.223 -0.160 0.000 2.439 58 L HA 0.697 5.058 4.340 0.035 0.000 0.270 58 L C -0.928 175.877 176.870 -0.108 0.000 0.972 58 L CA 0.020 54.791 54.840 -0.115 0.000 0.836 58 L CB 1.501 43.506 42.059 -0.090 0.000 1.255 58 L HN 0.574 nan 8.230 nan 0.000 0.404 59 I N 4.408 124.922 120.570 -0.093 0.000 2.474 59 I HA 0.784 4.974 4.170 0.035 0.000 0.294 59 I C -0.098 175.988 176.117 -0.051 0.000 1.005 59 I CA -0.864 60.389 61.300 -0.078 0.000 1.113 59 I CB 1.993 39.942 38.000 -0.085 0.000 1.289 59 I HN 0.778 nan 8.210 nan 0.000 0.436 60 A N 4.708 127.505 122.820 -0.039 0.000 2.330 60 A HA 0.467 4.808 4.320 0.035 0.000 0.327 60 A C 0.713 178.298 177.584 0.002 0.000 1.155 60 A CA -0.528 51.497 52.037 -0.019 0.000 0.803 60 A CB 0.955 19.941 19.000 -0.024 0.000 1.208 60 A HN 0.783 nan 8.150 nan 0.000 0.477 61 E N 0.369 120.583 120.200 0.022 0.000 2.150 61 E HA -0.099 4.272 4.350 0.035 0.000 0.193 61 E C -0.075 176.595 176.600 0.116 0.000 0.985 61 E CA 1.307 57.733 56.400 0.044 0.000 0.814 61 E CB -0.009 29.711 29.700 0.034 0.000 0.752 61 E HN 0.744 nan 8.360 nan 0.000 0.466 62 H N -0.951 118.111 119.070 -0.013 0.000 3.046 62 H HA 0.318 4.895 4.556 0.035 0.000 0.363 62 H C -1.533 173.797 175.328 0.003 0.000 1.203 62 H CA -0.692 55.354 56.048 -0.004 0.000 1.169 62 H CB 1.355 31.115 29.762 -0.004 0.000 1.851 62 H HN -0.177 nan 8.280 nan 0.000 0.546 63 Q N 3.309 122.806 119.800 -0.505 0.000 2.274 63 Q HA 0.232 4.593 4.340 0.035 0.000 0.268 63 Q C 0.132 175.884 176.000 -0.412 0.000 1.015 63 Q CA -0.105 55.494 55.803 -0.340 0.000 0.775 63 Q CB 1.852 30.519 28.738 -0.119 0.000 1.256 63 Q HN 0.930 nan 8.270 nan 0.000 0.442 64 T N 1.383 115.761 114.554 -0.293 0.000 2.652 64 T HA 0.018 4.389 4.350 0.035 0.000 0.267 64 T C 0.517 175.188 174.700 -0.050 0.000 1.039 64 T CA 1.413 63.417 62.100 -0.160 0.000 1.153 64 T CB 0.009 68.824 68.868 -0.087 0.000 0.863 64 T HN 0.580 nan 8.240 nan 0.000 0.428 65 A N 0.443 123.229 122.820 -0.058 0.000 2.768 65 A HA 0.657 4.998 4.320 0.035 0.000 0.299 65 A C 0.334 177.854 177.584 -0.106 0.000 1.171 65 A CA -0.265 51.725 52.037 -0.078 0.000 0.759 65 A CB 0.546 19.415 19.000 -0.218 0.000 1.267 65 A HN 0.685 nan 8.150 nan 0.000 0.421 66 G N 1.127 110.011 108.800 0.139 0.000 2.209 66 G HA2 0.621 4.602 3.960 0.035 0.000 0.271 66 G HA3 0.621 4.602 3.960 0.035 0.000 0.271 66 G C 0.287 175.149 174.900 -0.062 0.000 1.111 66 G CA 1.152 46.340 45.100 0.147 0.000 1.092 66 G HN 1.850 nan 8.290 nan 0.000 0.416 67 R N 0.621 121.049 120.500 -0.120 0.000 3.197 67 R HA 0.895 5.255 4.340 0.035 0.000 0.271 67 R C 0.254 176.458 176.300 -0.161 0.000 0.931 67 R CA 0.401 56.387 56.100 -0.189 0.000 0.805 67 R CB 0.102 30.201 30.300 -0.334 0.000 1.572 67 R HN 2.297 nan 8.270 nan 0.000 0.462 68 G N -1.101 107.579 108.800 -0.201 0.000 2.435 68 G HA2 0.500 4.481 3.960 0.035 0.000 0.296 68 G HA3 0.500 4.481 3.960 0.035 0.000 0.296 68 G C -1.055 173.754 174.900 -0.152 0.000 1.240 68 G CA -0.189 44.825 45.100 -0.142 0.000 0.872 68 G HN 0.943 nan 8.290 nan 0.000 0.480 69 R N 1.841 122.306 120.500 -0.059 0.000 4.591 69 R HA 0.015 4.375 4.340 0.035 0.000 0.174 69 R C 0.537 176.875 176.300 0.064 0.000 0.321 69 R CA 1.611 57.722 56.100 0.019 0.000 0.916 69 R CB -1.670 28.673 30.300 0.073 0.000 0.952 69 R HN 1.331 nan 8.270 nan 0.000 0.264 70 H N 0.151 119.197 119.070 -0.040 0.000 4.707 70 H HA -0.081 4.495 4.556 0.034 0.000 0.283 70 H C -0.366 174.921 175.328 -0.068 0.000 0.601 70 H CA 0.115 56.136 56.048 -0.045 0.000 0.759 70 H CB -1.116 28.629 29.762 -0.029 0.000 0.991 70 H HN 1.294 nan 8.280 nan 0.000 0.317 71 G N 2.621 111.344 108.800 -0.130 0.000 2.981 71 G HA2 -0.006 3.975 3.960 0.035 0.000 0.686 71 G HA3 -0.006 3.975 3.960 0.035 0.000 0.686 71 G C -0.221 174.510 174.900 -0.282 0.000 1.068 71 G CA 0.424 45.390 45.100 -0.223 0.000 0.806 71 G HN 0.892 nan 8.290 nan 0.000 0.568 72 R N 1.148 121.481 120.500 -0.278 0.000 2.615 72 R HA 0.880 5.241 4.340 0.035 0.000 0.178 72 R C 1.542 177.488 176.300 -0.591 0.000 0.958 72 R CA 0.720 56.616 56.100 -0.340 0.000 1.275 72 R CB -0.306 29.832 30.300 -0.271 0.000 1.207 72 R HN 1.682 nan 8.270 nan 0.000 0.535 73 G N -2.657 105.703 108.800 -0.732 0.000 2.793 73 G HA2 0.488 4.468 3.960 0.035 0.000 0.248 73 G HA3 0.488 4.468 3.960 0.035 0.000 0.248 73 G C -1.266 172.946 174.900 -1.146 0.000 1.198 73 G CA -0.470 43.799 45.100 -1.385 0.000 0.865 73 G HN 0.439 nan 8.290 nan 0.000 0.534 74 W N -1.637 119.633 121.300 -0.051 0.000 3.069 74 W HA 0.708 5.388 4.660 0.034 0.000 0.390 74 W C -0.411 176.084 176.519 -0.040 0.000 1.130 74 W CA -1.039 56.284 57.345 -0.038 0.000 1.138 74 W CB 1.367 30.808 29.460 -0.031 0.000 1.497 74 W HN 0.804 nan 8.180 nan 0.000 0.600 75 A N 0.539 123.533 122.820 0.291 0.000 2.305 75 A HA 0.868 5.209 4.320 0.035 0.000 0.322 75 A C -0.458 177.206 177.584 0.134 0.000 1.187 75 A CA 0.060 52.196 52.037 0.165 0.000 0.825 75 A CB 1.104 20.174 19.000 0.117 0.000 1.164 75 A HN 0.838 nan 8.150 nan 0.000 0.498 76 A N 1.019 123.919 122.820 0.134 0.000 2.985 76 A HA 0.995 5.336 4.320 0.035 0.000 0.248 76 A C 0.079 177.802 177.584 0.231 0.000 1.195 76 A CA 0.178 52.288 52.037 0.123 0.000 0.798 76 A CB 0.684 19.727 19.000 0.073 0.000 1.376 76 A HN 1.895 nan 8.150 nan 0.000 0.574 77 T N -2.614 112.062 114.554 0.204 0.000 2.903 77 T HA 0.699 5.070 4.350 0.035 0.000 0.299 77 T C -0.337 174.402 174.700 0.065 0.000 1.093 77 T CA 0.096 62.258 62.100 0.104 0.000 1.002 77 T CB 1.339 70.215 68.868 0.014 0.000 1.127 77 T HN 1.910 nan 8.240 nan 0.000 0.488 78 A N 2.660 125.357 122.820 -0.204 0.000 2.444 78 A HA 0.579 4.920 4.320 0.035 0.000 0.273 78 A C 1.181 178.734 177.584 -0.052 0.000 1.136 78 A CA -0.239 51.685 52.037 -0.189 0.000 0.799 78 A CB -0.686 18.087 19.000 -0.378 0.000 1.081 78 A HN 1.073 nan 8.150 nan 0.000 0.509 79 R N 0.404 120.911 120.500 0.011 0.000 3.840 79 R HA -0.256 4.104 4.340 0.035 0.000 0.464 79 R C 1.218 177.516 176.300 -0.002 0.000 0.986 79 R CA 0.978 57.079 56.100 0.001 0.000 1.305 79 R CB -2.074 28.216 30.300 -0.017 0.000 1.950 79 R HN 1.070 nan 8.270 nan 0.000 0.526 80 A N 1.140 123.963 122.820 0.005 0.000 2.172 80 A HA -0.101 4.240 4.320 0.035 0.000 0.216 80 A C 0.870 178.449 177.584 -0.008 0.000 1.154 80 A CA 1.485 53.520 52.037 -0.004 0.000 0.701 80 A CB -0.054 18.946 19.000 -0.001 0.000 0.789 80 A HN 0.547 nan 8.150 nan 0.000 0.465 81 Q N -1.838 117.962 119.800 -0.001 0.000 2.575 81 Q HA 0.658 5.019 4.340 0.035 0.000 0.290 81 Q C -1.461 174.531 176.000 -0.013 0.000 0.963 81 Q CA -0.912 54.883 55.803 -0.013 0.000 0.783 81 Q CB 0.922 29.647 28.738 -0.023 0.000 1.467 81 Q HN 0.125 nan 8.270 nan 0.000 0.402 82 I N 1.955 122.511 120.570 -0.024 0.000 2.315 82 I HA 0.410 4.601 4.170 0.035 0.000 0.291 82 I C -0.656 175.442 176.117 -0.033 0.000 1.006 82 I CA -0.713 60.570 61.300 -0.029 0.000 1.265 82 I CB 0.792 38.772 38.000 -0.034 0.000 1.387 82 I HN 0.476 nan 8.210 nan 0.000 0.475 83 I N 8.248 128.798 120.570 -0.033 0.000 2.478 83 I HA 0.408 4.599 4.170 0.035 0.000 0.287 83 I C -0.989 175.098 176.117 -0.050 0.000 1.042 83 I CA -0.692 60.587 61.300 -0.035 0.000 1.067 83 I CB 1.786 39.772 38.000 -0.023 0.000 1.233 83 I HN 0.364 nan 8.210 nan 0.000 0.431 84 L N 3.210 124.397 121.223 -0.061 0.000 2.540 84 L HA 0.807 5.167 4.340 0.035 0.000 0.256 84 L C -1.079 175.739 176.870 -0.086 0.000 1.001 84 L CA -0.311 54.477 54.840 -0.087 0.000 0.843 84 L CB 2.260 44.248 42.059 -0.118 0.000 1.436 84 L HN 0.333 nan 8.230 nan 0.000 0.410 85 S N 0.379 116.017 115.700 -0.103 0.000 2.548 85 S HA 0.923 5.414 4.470 0.035 0.000 0.286 85 S C -1.001 173.528 174.600 -0.119 0.000 1.098 85 S CA -0.266 57.879 58.200 -0.092 0.000 0.930 85 S CB 2.119 65.274 63.200 -0.075 0.000 1.070 85 S HN 1.353 nan 8.310 nan 0.000 0.480 86 V N 0.191 120.055 119.914 -0.083 0.000 2.709 86 V HA 0.995 5.136 4.120 0.035 0.000 0.308 86 V C 0.168 176.261 176.094 -0.001 0.000 1.062 86 V CA -0.741 61.529 62.300 -0.049 0.000 0.901 86 V CB 1.243 33.067 31.823 0.002 0.000 1.003 86 V HN 0.891 nan 8.190 nan 0.000 0.425 87 G N 2.518 111.314 108.800 -0.007 0.000 2.395 87 G HA2 0.583 4.563 3.960 0.035 0.000 0.283 87 G HA3 0.583 4.563 3.960 0.035 0.000 0.283 87 G C -0.823 174.095 174.900 0.030 0.000 1.178 87 G CA -0.522 44.533 45.100 -0.074 0.000 0.837 87 G HN 1.262 nan 8.290 nan 0.000 0.518 88 V N 2.831 122.778 119.914 0.055 0.000 2.524 88 V HA 0.357 4.498 4.120 0.035 0.000 0.297 88 V C 0.305 176.558 176.094 0.265 0.000 1.035 88 V CA -1.031 61.343 62.300 0.123 0.000 0.867 88 V CB 1.511 33.349 31.823 0.025 0.000 1.004 88 V HN 0.904 nan 8.190 nan 0.000 0.426 89 R N 2.980 123.681 120.500 0.335 0.000 2.449 89 R HA 0.285 4.646 4.340 0.035 0.000 0.296 89 R C 0.708 177.056 176.300 0.081 0.000 1.047 89 R CA 0.539 56.783 56.100 0.241 0.000 1.018 89 R CB 1.088 31.490 30.300 0.170 0.000 0.962 89 R HN 0.761 nan 8.270 nan 0.000 0.428 90 V N 1.647 121.500 119.914 -0.102 0.000 3.539 90 V HA 0.068 4.208 4.120 0.035 0.000 0.262 90 V C 1.524 177.533 176.094 -0.141 0.000 1.381 90 V CA 0.149 62.323 62.300 -0.210 0.000 1.060 90 V CB 0.354 31.682 31.823 -0.824 0.000 0.842 90 V HN 0.532 nan 8.190 nan 0.000 0.445 91 V N 3.830 123.696 119.914 -0.078 0.000 2.794 91 V HA -0.226 3.915 4.120 0.035 0.000 0.260 91 V C 2.169 178.354 176.094 0.151 0.000 1.103 91 V CA 2.758 65.139 62.300 0.135 0.000 1.125 91 V CB -0.658 31.170 31.823 0.010 0.000 0.702 91 V HN 0.978 nan 8.190 nan 0.000 0.494 92 D N -1.490 118.955 120.400 0.074 0.000 2.340 92 D HA 0.042 4.702 4.640 0.035 0.000 0.220 92 D C 0.340 176.659 176.300 0.033 0.000 1.039 92 D CA 0.211 54.236 54.000 0.040 0.000 0.866 92 D CB -0.023 40.774 40.800 -0.005 0.000 0.913 92 D HN 0.310 nan 8.370 nan 0.000 0.523 93 V N 1.075 121.059 119.914 0.117 0.000 2.513 93 V HA 0.340 4.481 4.120 0.035 0.000 0.299 93 V C -2.283 174.027 176.094 0.361 0.000 1.035 93 V CA -2.212 60.136 62.300 0.079 0.000 0.889 93 V CB 1.926 33.577 31.823 -0.287 0.000 0.988 93 V HN -0.132 nan 8.190 nan 0.000 0.440 94 P HA -0.063 nan 4.420 nan 0.000 0.257 94 P C 0.915 178.136 177.300 -0.131 0.000 1.162 94 P CA 0.622 63.734 63.100 0.020 0.000 0.762 94 P CB 0.514 32.206 31.700 -0.013 0.000 0.753 95 V N 4.215 123.828 119.914 -0.500 0.000 2.546 95 V HA -0.299 3.842 4.120 0.035 0.000 0.254 95 V C 2.035 177.680 176.094 -0.749 0.000 1.076 95 V CA 2.558 64.060 62.300 -1.330 0.000 1.087 95 V CB -0.886 30.341 31.823 -0.994 0.000 0.674 95 V HN 0.658 nan 8.190 nan 0.000 0.470 96 Q N 0.278 119.900 119.800 -0.297 0.000 2.369 96 Q HA 0.093 4.453 4.340 0.035 0.000 0.206 96 Q C 1.815 177.872 176.000 0.095 0.000 0.963 96 Q CA 1.705 57.456 55.803 -0.086 0.000 0.894 96 Q CB -0.469 28.250 28.738 -0.032 0.000 0.965 96 Q HN 0.569 nan 8.270 nan 0.000 0.475 97 A N -0.468 122.466 122.820 0.191 0.000 2.238 97 A HA 0.082 4.423 4.320 0.035 0.000 0.210 97 A C 0.764 178.891 177.584 0.905 0.000 1.179 97 A CA -0.250 52.093 52.037 0.510 0.000 0.827 97 A CB -0.509 18.707 19.000 0.360 0.000 0.856 97 A HN 0.518 nan 8.150 nan 0.000 0.488 98 W N 0.318 121.892 121.300 0.457 0.000 2.611 98 W HA 0.057 4.701 4.660 -0.025 0.000 0.251 98 W C 2.024 178.650 176.519 0.179 0.000 1.265 98 W CA 0.253 57.843 57.345 0.409 0.000 1.295 98 W CB -1.125 28.490 29.460 0.259 0.000 1.129 98 W HN 0.403 nan 8.180 nan 0.000 0.630 99 G N -1.728 107.291 108.800 0.365 0.000 2.598 99 G HA2 -0.197 3.784 3.960 0.035 0.000 0.215 99 G HA3 -0.197 3.784 3.960 0.035 0.000 0.215 99 G C 1.179 176.056 174.900 -0.038 0.000 1.131 99 G CA 0.069 45.224 45.100 0.091 0.000 0.785 99 G HN 0.258 nan 8.290 nan 0.000 0.539 100 W N 0.304 121.669 121.300 0.108 0.000 2.576 100 W HA 0.285 4.962 4.660 0.029 0.000 0.270 100 W C 2.290 178.690 176.519 -0.199 0.000 1.255 100 W CA -0.358 57.004 57.345 0.029 0.000 1.314 100 W CB 0.032 29.659 29.460 0.280 0.000 1.101 100 W HN 0.058 nan 8.180 nan 0.000 0.595 101 L N 0.164 121.238 121.223 -0.249 0.000 1.990 101 L HA -0.355 4.006 4.340 0.035 0.000 0.213 101 L C 2.775 179.523 176.870 -0.204 0.000 1.072 101 L CA 2.118 56.665 54.840 -0.488 0.000 0.755 101 L CB -1.212 40.443 42.059 -0.673 0.000 0.889 101 L HN 0.042 nan 8.230 nan 0.000 0.432 102 S N -0.558 115.046 115.700 -0.161 0.000 2.399 102 S HA -0.164 4.327 4.470 0.035 0.000 0.231 102 S C 1.932 176.489 174.600 -0.071 0.000 1.022 102 S CA 0.764 58.891 58.200 -0.122 0.000 0.983 102 S CB -0.380 62.727 63.200 -0.156 0.000 0.803 102 S HN 0.179 nan 8.310 nan 0.000 0.480 103 L N 2.245 123.413 121.223 -0.091 0.000 2.017 103 L HA 0.140 4.500 4.340 0.035 0.000 0.208 103 L C 3.112 180.126 176.870 0.239 0.000 1.073 103 L CA 1.620 56.455 54.840 -0.009 0.000 0.745 103 L CB -1.768 40.088 42.059 -0.338 0.000 0.894 103 L HN 0.456 nan 8.230 nan 0.000 0.432 104 A N -0.714 122.238 122.820 0.219 0.000 1.883 104 A HA -0.203 4.138 4.320 0.035 0.000 0.217 104 A C 2.494 180.163 177.584 0.141 0.000 1.186 104 A CA 2.068 54.232 52.037 0.210 0.000 0.624 104 A CB -0.990 18.094 19.000 0.141 0.000 0.822 104 A HN 0.420 nan 8.150 nan 0.000 0.444 105 A N -0.603 122.259 122.820 0.069 0.000 1.908 105 A HA 0.050 4.391 4.320 0.035 0.000 0.218 105 A C 2.423 180.048 177.584 0.068 0.000 1.181 105 A CA 2.139 54.207 52.037 0.050 0.000 0.627 105 A CB -1.406 17.596 19.000 0.002 0.000 0.818 105 A HN 0.783 nan 8.150 nan 0.000 0.445 106 G N -0.488 108.366 108.800 0.090 0.000 2.408 106 G HA2 -0.067 3.914 3.960 0.035 0.000 0.217 106 G HA3 -0.067 3.914 3.960 0.035 0.000 0.217 106 G C 1.482 176.442 174.900 0.100 0.000 1.150 106 G CA 1.086 46.239 45.100 0.088 0.000 0.776 106 G HN 0.512 nan 8.290 nan 0.000 0.542 107 L N 1.498 122.820 121.223 0.164 0.000 2.017 107 L HA 0.111 4.471 4.340 0.035 0.000 0.208 107 L C 3.031 179.959 176.870 0.096 0.000 1.073 107 L CA 2.302 57.225 54.840 0.139 0.000 0.745 107 L CB -0.744 41.457 42.059 0.236 0.000 0.894 107 L HN 0.218 nan 8.230 nan 0.000 0.432 108 A N -1.093 121.788 122.820 0.102 0.000 1.940 108 A HA -0.163 4.178 4.320 0.035 0.000 0.219 108 A C 2.259 179.878 177.584 0.058 0.000 1.176 108 A CA 2.105 54.191 52.037 0.083 0.000 0.631 108 A CB -1.146 17.910 19.000 0.093 0.000 0.814 108 A HN 0.352 nan 8.150 nan 0.000 0.446 109 V N -0.286 119.656 119.914 0.047 0.000 2.244 109 V HA -0.221 3.920 4.120 0.035 0.000 0.244 109 V C 2.450 178.556 176.094 0.020 0.000 1.042 109 V CA 1.886 64.201 62.300 0.026 0.000 1.006 109 V CB -0.857 30.974 31.823 0.014 0.000 0.641 109 V HN 0.597 nan 8.190 nan 0.000 0.446 110 L N 0.725 121.960 121.223 0.020 0.000 2.021 110 L HA -0.245 4.116 4.340 0.035 0.000 0.215 110 L C 2.096 178.977 176.870 0.017 0.000 1.074 110 L CA 2.212 57.060 54.840 0.012 0.000 0.760 110 L CB -1.254 40.808 42.059 0.005 0.000 0.889 110 L HN 0.341 nan 8.230 nan 0.000 0.433 111 D N -0.748 119.669 120.400 0.029 0.000 2.133 111 D HA -0.159 4.502 4.640 0.035 0.000 0.195 111 D C 2.225 178.541 176.300 0.027 0.000 0.997 111 D CA 1.657 55.676 54.000 0.032 0.000 0.840 111 D CB -0.130 40.697 40.800 0.045 0.000 0.947 111 D HN 0.425 nan 8.370 nan 0.000 0.452 112 S N -0.507 115.209 115.700 0.027 0.000 2.423 112 S HA -0.055 4.436 4.470 0.035 0.000 0.231 112 S C 2.119 176.726 174.600 0.013 0.000 1.014 112 S CA 0.323 58.537 58.200 0.023 0.000 0.965 112 S CB 0.219 63.431 63.200 0.021 0.000 0.785 112 S HN 0.097 nan 8.310 nan 0.000 0.495 113 V N 1.008 120.928 119.914 0.010 0.000 2.922 113 V HA 0.153 4.293 4.120 0.035 0.000 0.242 113 V C 2.491 178.587 176.094 0.004 0.000 1.094 113 V CA 0.929 63.231 62.300 0.003 0.000 1.106 113 V CB -0.661 31.161 31.823 -0.001 0.000 0.799 113 V HN 0.462 nan 8.190 nan 0.000 0.474 114 A N 1.159 123.982 122.820 0.006 0.000 1.892 114 A HA -0.165 4.176 4.320 0.035 0.000 0.218 114 A C 0.318 177.905 177.584 0.006 0.000 1.188 114 A CA 2.274 54.315 52.037 0.005 0.000 0.631 114 A CB -1.994 17.010 19.000 0.007 0.000 0.822 114 A HN 0.512 nan 8.150 nan 0.000 0.447 115 P HA -0.119 nan 4.420 nan 0.000 0.224 115 P C 1.109 178.412 177.300 0.005 0.000 1.142 115 P CA 0.810 63.914 63.100 0.008 0.000 0.778 115 P CB -0.127 31.579 31.700 0.010 0.000 0.764 116 L N -1.516 119.709 121.223 0.003 0.000 2.162 116 L HA 0.025 4.386 4.340 0.035 0.000 0.205 116 L C 1.190 178.059 176.870 -0.000 0.000 1.086 116 L CA 0.250 55.090 54.840 0.001 0.000 0.778 116 L CB -0.596 41.463 42.059 -0.001 0.000 0.928 116 L HN -0.087 nan 8.230 nan 0.000 0.446 117 I N 0.631 121.201 120.570 -0.000 0.000 2.556 117 I HA 0.038 4.228 4.170 0.035 0.000 0.284 117 I C 1.464 177.581 176.117 0.000 0.000 1.114 117 I CA 0.175 61.475 61.300 -0.001 0.000 1.418 117 I CB 0.697 38.696 38.000 -0.001 0.000 1.394 117 I HN 0.015 nan 8.210 nan 0.000 0.552 118 A N 5.758 128.578 122.820 -0.000 0.000 1.968 118 A HA 0.084 4.425 4.320 0.035 0.000 0.217 118 A C 0.973 178.558 177.584 0.001 0.000 1.169 118 A CA 0.865 52.902 52.037 0.001 0.000 0.638 118 A CB 0.157 19.157 19.000 0.000 0.000 0.812 118 A HN 0.572 nan 8.150 nan 0.000 0.446 119 V N 0.681 120.595 119.914 0.001 0.000 2.655 119 V HA 0.450 4.591 4.120 0.035 0.000 0.301 119 V C -2.959 173.135 176.094 0.001 0.000 1.082 119 V CA -2.243 60.058 62.300 0.001 0.000 0.899 119 V CB 1.890 33.714 31.823 0.001 0.000 1.014 119 V HN 0.204 nan 8.190 nan 0.000 0.429 120 P HA 0.175 nan 4.420 nan 0.000 0.260 120 P C -2.345 174.956 177.300 0.002 0.000 1.172 120 P CA -0.204 62.897 63.100 0.002 0.000 0.760 120 P CB -0.057 31.645 31.700 0.003 0.000 0.773 121 P HA 0.181 nan 4.420 nan 0.000 0.312 121 P C 0.201 177.503 177.300 0.004 0.000 1.308 121 P CA -0.388 62.713 63.100 0.002 0.000 0.743 121 P CB 0.541 32.240 31.700 0.000 0.000 1.364 122 A N 0.166 122.989 122.820 0.005 0.000 3.297 122 A HA -0.092 4.249 4.320 0.035 0.000 0.150 122 A C 0.759 178.350 177.584 0.012 0.000 0.871 122 A CA 0.707 52.749 52.037 0.008 0.000 1.148 122 A CB -1.601 17.405 19.000 0.010 0.000 0.882 122 A HN 0.706 nan 8.150 nan 0.000 0.534 123 E N 0.498 120.710 120.200 0.020 0.000 1.944 123 E HA 0.303 4.674 4.350 0.035 0.000 0.272 123 E C -0.708 175.910 176.600 0.029 0.000 1.195 123 E CA 0.286 56.705 56.400 0.031 0.000 0.926 123 E CB -0.271 29.461 29.700 0.053 0.000 1.051 123 E HN 0.489 nan 8.360 nan 0.000 0.404 124 T N 1.491 116.057 114.554 0.019 0.000 2.965 124 T HA 0.667 5.037 4.350 0.035 0.000 0.306 124 T C 0.119 174.822 174.700 0.005 0.000 0.991 124 T CA -0.043 62.063 62.100 0.011 0.000 1.001 124 T CB 1.527 70.397 68.868 0.003 0.000 0.984 124 T HN 0.527 nan 8.240 nan 0.000 0.446 125 G N 2.929 111.732 108.800 0.004 0.000 2.947 125 G HA2 0.495 4.476 3.960 0.035 0.000 0.115 125 G HA3 0.495 4.476 3.960 0.035 0.000 0.115 125 G C -1.755 173.126 174.900 -0.031 0.000 1.214 125 G CA -0.829 44.260 45.100 -0.019 0.000 1.324 125 G HN 0.831 nan 8.290 nan 0.000 0.645 126 L N 1.031 122.219 121.223 -0.057 0.000 2.385 126 L HA 0.580 4.941 4.340 0.035 0.000 0.273 126 L C -0.470 176.438 176.870 0.064 0.000 0.990 126 L CA -0.710 54.096 54.840 -0.057 0.000 0.821 126 L CB 2.397 44.286 42.059 -0.283 0.000 1.279 126 L HN 0.423 nan 8.230 nan 0.000 0.412 127 K N 2.827 123.289 120.400 0.103 0.000 2.281 127 K HA 0.171 4.512 4.320 0.035 0.000 0.272 127 K C -0.827 175.923 176.600 0.250 0.000 1.048 127 K CA -0.619 55.771 56.287 0.172 0.000 0.898 127 K CB 0.950 33.428 32.500 -0.037 0.000 1.128 127 K HN 0.554 nan 8.250 nan 0.000 0.460 128 W N 8.108 129.521 121.300 0.188 0.000 2.295 128 W HA 0.043 4.722 4.660 0.033 0.000 0.335 128 W C -2.034 174.527 176.519 0.070 0.000 1.351 128 W CA -1.004 56.436 57.345 0.160 0.000 1.273 128 W CB 0.965 30.505 29.460 0.133 0.000 1.214 128 W HN 0.544 nan 8.180 nan 0.000 0.563 129 P HA 0.173 nan 4.420 nan 0.000 0.300 129 P C -0.204 176.867 177.300 -0.382 0.000 1.397 129 P CA 0.311 62.854 63.100 -0.928 0.000 1.127 129 P CB 1.028 31.675 31.700 -1.755 0.000 1.572 130 N N -0.522 118.055 118.700 -0.206 0.000 2.118 130 N HA 0.106 4.867 4.740 0.035 0.000 0.226 130 N C -0.567 174.908 175.510 -0.059 0.000 1.305 130 N CA 0.186 53.159 53.050 -0.127 0.000 0.890 130 N CB 0.934 39.341 38.487 -0.134 0.000 1.118 130 N HN 0.025 nan 8.380 nan 0.000 0.511 131 D N 0.218 120.597 120.400 -0.035 0.000 2.481 131 D HA 0.343 5.004 4.640 0.035 0.000 0.244 131 D C -0.347 175.944 176.300 -0.014 0.000 1.057 131 D CA -0.336 53.643 54.000 -0.034 0.000 0.848 131 D CB 3.038 43.805 40.800 -0.056 0.000 1.388 131 D HN -0.319 nan 8.370 nan 0.000 0.475 132 V N 2.698 122.598 119.914 -0.023 0.000 2.370 132 V HA 0.332 4.472 4.120 0.035 0.000 0.283 132 V C -0.293 175.783 176.094 -0.030 0.000 1.023 132 V CA -0.615 61.674 62.300 -0.018 0.000 0.857 132 V CB 1.119 32.934 31.823 -0.013 0.000 0.985 132 V HN 0.313 nan 8.190 nan 0.000 0.443 133 L N 4.135 125.344 121.223 -0.024 0.000 2.334 133 L HA 0.910 5.271 4.340 0.035 0.000 0.272 133 L C 0.201 177.062 176.870 -0.014 0.000 1.020 133 L CA -0.270 54.554 54.840 -0.027 0.000 0.812 133 L CB 1.852 43.895 42.059 -0.027 0.000 1.264 133 L HN 0.756 nan 8.230 nan 0.000 0.439 134 A N 1.967 124.777 122.820 -0.016 0.000 2.402 134 A HA 0.684 5.025 4.320 0.035 0.000 0.291 134 A C 0.178 177.758 177.584 -0.006 0.000 1.051 134 A CA -0.527 51.505 52.037 -0.009 0.000 0.716 134 A CB 0.722 19.714 19.000 -0.013 0.000 1.223 134 A HN 0.727 nan 8.150 nan 0.000 0.425 135 R N 1.417 121.919 120.500 0.002 0.000 3.875 135 R HA -0.248 4.113 4.340 0.035 0.000 0.321 135 R C 1.128 177.432 176.300 0.006 0.000 1.196 135 R CA 1.434 57.537 56.100 0.005 0.000 0.868 135 R CB -1.874 28.425 30.300 -0.001 0.000 1.333 135 R HN 2.511 nan 8.270 nan 0.000 0.522 136 G N -1.866 106.939 108.800 0.009 0.000 2.176 136 G HA2 -0.237 3.744 3.960 0.035 0.000 0.253 136 G HA3 -0.237 3.744 3.960 0.035 0.000 0.253 136 G C 0.302 175.190 174.900 -0.020 0.000 0.979 136 G CA -0.023 45.082 45.100 0.008 0.000 0.641 136 G HN 0.770 nan 8.290 nan 0.000 0.530 137 G N -0.512 108.272 108.800 -0.026 0.000 2.434 137 G HA2 0.576 4.557 3.960 0.035 0.000 0.330 137 G HA3 0.576 4.557 3.960 0.035 0.000 0.330 137 G C -0.181 174.687 174.900 -0.054 0.000 1.155 137 G CA -0.276 44.799 45.100 -0.041 0.000 0.917 137 G HN 0.399 nan 8.290 nan 0.000 0.493 138 K N 1.172 121.530 120.400 -0.069 0.000 2.363 138 K HA 0.129 4.470 4.320 0.035 0.000 0.289 138 K C 0.676 177.231 176.600 -0.075 0.000 1.063 138 K CA -0.491 55.748 56.287 -0.080 0.000 0.967 138 K CB 0.612 33.050 32.500 -0.103 0.000 0.987 138 K HN 0.312 nan 8.250 nan 0.000 0.473 139 L N 4.387 125.574 121.223 -0.061 0.000 2.253 139 L HA 0.321 4.682 4.340 0.035 0.000 0.205 139 L C -0.128 176.707 176.870 -0.058 0.000 1.078 139 L CA 1.072 55.881 54.840 -0.053 0.000 0.805 139 L CB 0.299 42.336 42.059 -0.037 0.000 0.963 139 L HN 0.645 nan 8.230 nan 0.000 0.459 140 A N -1.555 121.231 122.820 -0.058 0.000 2.549 140 A HA 0.749 5.090 4.320 0.035 0.000 0.297 140 A C -0.495 177.051 177.584 -0.062 0.000 1.061 140 A CA -0.028 51.974 52.037 -0.058 0.000 0.690 140 A CB 0.952 19.929 19.000 -0.037 0.000 1.287 140 A HN 0.221 nan 8.150 nan 0.000 0.402 141 G N 0.673 109.433 108.800 -0.068 0.000 2.452 141 G HA2 0.599 4.579 3.960 0.035 0.000 0.324 141 G HA3 0.599 4.579 3.960 0.035 0.000 0.324 141 G C -0.924 173.955 174.900 -0.035 0.000 1.214 141 G CA -0.413 44.652 45.100 -0.059 0.000 0.947 141 G HN 0.508 nan 8.290 nan 0.000 0.478 142 I N 2.241 122.793 120.570 -0.031 0.000 2.418 142 I HA 0.317 4.508 4.170 0.035 0.000 0.287 142 I C -1.101 174.998 176.117 -0.030 0.000 1.008 142 I CA -0.755 60.527 61.300 -0.030 0.000 1.104 142 I CB 1.666 39.644 38.000 -0.036 0.000 1.264 142 I HN 0.218 nan 8.210 nan 0.000 0.438 143 L N 6.723 127.935 121.223 -0.019 0.000 2.318 143 L HA 0.666 5.027 4.340 0.035 0.000 0.277 143 L C 0.053 176.905 176.870 -0.030 0.000 1.008 143 L CA -0.398 54.431 54.840 -0.017 0.000 0.846 143 L CB 1.273 43.335 42.059 0.005 0.000 1.220 143 L HN 0.668 nan 8.230 nan 0.000 0.423 144 A N 4.804 127.601 122.820 -0.039 0.000 2.301 144 A HA 0.730 5.071 4.320 0.035 0.000 0.298 144 A C -0.287 177.296 177.584 -0.001 0.000 1.185 144 A CA -0.349 51.664 52.037 -0.040 0.000 0.830 144 A CB 0.360 19.320 19.000 -0.066 0.000 1.112 144 A HN 0.744 nan 8.150 nan 0.000 0.508 145 E N 0.961 121.165 120.200 0.006 0.000 2.317 145 E HA 0.548 4.919 4.350 0.035 0.000 0.270 145 E C -1.420 175.211 176.600 0.052 0.000 0.885 145 E CA -0.841 55.587 56.400 0.047 0.000 0.760 145 E CB 2.456 32.181 29.700 0.042 0.000 1.227 145 E HN 0.411 nan 8.360 nan 0.000 0.434 146 V N 0.697 120.665 119.914 0.090 0.000 2.513 146 V HA 0.768 4.909 4.120 0.035 0.000 0.299 146 V C -0.428 175.734 176.094 0.114 0.000 1.035 146 V CA -0.698 61.665 62.300 0.105 0.000 0.889 146 V CB 1.481 33.410 31.823 0.177 0.000 0.988 146 V HN 0.792 nan 8.190 nan 0.000 0.440 147 A N 3.556 126.448 122.820 0.119 0.000 3.124 147 A HA 0.399 4.740 4.320 0.035 0.000 0.295 147 A C -0.107 177.555 177.584 0.129 0.000 1.199 147 A CA -0.494 51.620 52.037 0.129 0.000 0.845 147 A CB 0.438 19.519 19.000 0.135 0.000 1.381 147 A HN 0.929 nan 8.150 nan 0.000 0.537 148 Q N 2.492 122.349 119.800 0.096 0.000 2.658 148 Q HA -0.046 4.315 4.340 0.035 0.000 0.367 148 Q C -1.671 174.280 176.000 -0.081 0.000 1.107 148 Q CA 0.259 56.078 55.803 0.026 0.000 1.128 148 Q CB 0.548 29.354 28.738 0.114 0.000 1.099 148 Q HN 0.366 nan 8.270 nan 0.000 0.418 149 P HA 0.245 nan 4.420 nan 0.000 0.243 149 P C -1.173 175.780 177.300 -0.578 0.000 1.672 149 P CA 0.184 63.032 63.100 -0.421 0.000 1.000 149 P CB -0.242 31.147 31.700 -0.519 0.000 1.562 150 F N -1.049 118.858 119.950 -0.070 0.000 2.598 150 F HA 0.566 5.135 4.527 0.069 0.000 0.327 150 F C 0.239 175.946 175.800 -0.155 0.000 1.057 150 F CA -1.391 56.547 58.000 -0.104 0.000 0.957 150 F CB 1.983 40.955 39.000 -0.045 0.000 1.278 150 F HN -0.426 nan 8.300 nan 0.000 0.484 151 V N 1.937 121.893 119.914 0.069 0.000 2.789 151 V HA 0.501 4.642 4.120 0.035 0.000 0.311 151 V C -0.941 175.146 176.094 -0.012 0.000 1.073 151 V CA -0.884 61.400 62.300 -0.027 0.000 0.921 151 V CB 2.211 33.934 31.823 -0.166 0.000 1.009 151 V HN 0.464 nan 8.190 nan 0.000 0.426 152 V N 5.198 125.102 119.914 -0.018 0.000 2.398 152 V HA 0.497 4.638 4.120 0.035 0.000 0.286 152 V C -0.318 175.751 176.094 -0.043 0.000 1.026 152 V CA -0.540 61.740 62.300 -0.034 0.000 0.868 152 V CB 1.485 33.289 31.823 -0.032 0.000 0.982 152 V HN 0.616 nan 8.190 nan 0.000 0.443 153 L N 4.736 125.933 121.223 -0.044 0.000 2.262 153 L HA 0.651 5.012 4.340 0.035 0.000 0.288 153 L C 0.839 177.685 176.870 -0.040 0.000 1.035 153 L CA -0.195 54.618 54.840 -0.045 0.000 0.820 153 L CB 1.281 43.316 42.059 -0.041 0.000 1.204 153 L HN 0.794 nan 8.230 nan 0.000 0.424 154 G N 2.971 111.749 108.800 -0.036 0.000 2.338 154 G HA2 0.531 4.512 3.960 0.035 0.000 0.298 154 G HA3 0.531 4.512 3.960 0.035 0.000 0.298 154 G C -0.702 174.182 174.900 -0.027 0.000 1.140 154 G CA -0.273 44.808 45.100 -0.032 0.000 0.860 154 G HN 0.296 nan 8.290 nan 0.000 0.470 155 V N 1.814 121.708 119.914 -0.033 0.000 2.407 155 V HA 0.678 4.819 4.120 0.035 0.000 0.291 155 V C 0.592 176.667 176.094 -0.032 0.000 1.018 155 V CA -0.593 61.689 62.300 -0.031 0.000 0.842 155 V CB 1.661 33.464 31.823 -0.033 0.000 0.996 155 V HN 0.935 nan 8.190 nan 0.000 0.426 156 G N 4.484 113.264 108.800 -0.033 0.000 2.415 156 G HA2 0.611 4.592 3.960 0.035 0.000 0.317 156 G HA3 0.611 4.592 3.960 0.035 0.000 0.317 156 G C -1.229 173.636 174.900 -0.057 0.000 1.152 156 G CA -0.387 44.686 45.100 -0.045 0.000 0.956 156 G HN 0.616 nan 8.290 nan 0.000 0.458 157 L N 2.426 123.619 121.223 -0.049 0.000 2.325 157 L HA 0.483 4.844 4.340 0.035 0.000 0.281 157 L C -0.733 176.108 176.870 -0.047 0.000 1.004 157 L CA -0.989 53.823 54.840 -0.047 0.000 0.823 157 L CB 1.454 43.492 42.059 -0.035 0.000 1.236 157 L HN 0.346 nan 8.230 nan 0.000 0.415 158 N N 4.909 123.576 118.700 -0.055 0.000 2.508 158 N HA 0.077 4.838 4.740 0.035 0.000 0.253 158 N C 0.797 176.285 175.510 -0.038 0.000 1.145 158 N CA -0.079 52.940 53.050 -0.051 0.000 0.973 158 N CB 1.441 39.889 38.487 -0.064 0.000 1.305 158 N HN 0.526 nan 8.380 nan 0.000 0.506 159 V N 1.595 121.491 119.914 -0.030 0.000 2.374 159 V HA -0.153 3.988 4.120 0.035 0.000 0.241 159 V C 1.899 177.980 176.094 -0.022 0.000 1.034 159 V CA 1.734 64.019 62.300 -0.024 0.000 1.037 159 V CB -0.328 31.483 31.823 -0.021 0.000 0.682 159 V HN 0.557 nan 8.190 nan 0.000 0.463 160 T N -1.138 113.403 114.554 -0.022 0.000 2.706 160 T HA 0.192 4.563 4.350 0.035 0.000 0.255 160 T C 1.286 175.972 174.700 -0.023 0.000 1.048 160 T CA 2.246 64.334 62.100 -0.020 0.000 1.153 160 T CB -0.221 68.636 68.868 -0.018 0.000 0.865 160 T HN 0.613 nan 8.240 nan 0.000 0.414 161 Q N -0.286 119.499 119.800 -0.026 0.000 1.487 161 Q HA 0.633 4.994 4.340 0.035 0.000 0.147 161 Q C 0.980 176.960 176.000 -0.034 0.000 0.484 161 Q CA 0.608 56.393 55.803 -0.030 0.000 0.830 161 Q CB -0.658 28.066 28.738 -0.025 0.000 0.850 161 Q HN 1.779 nan 8.270 nan 0.000 0.167 162 A N 1.351 124.156 122.820 -0.025 0.000 2.648 162 A HA 0.129 4.470 4.320 0.035 0.000 0.297 162 A C -2.128 175.435 177.584 -0.035 0.000 1.467 162 A CA 0.933 52.958 52.037 -0.021 0.000 0.731 162 A CB -1.674 17.319 19.000 -0.012 0.000 1.085 162 A HN 0.847 nan 8.150 nan 0.000 0.437 163 P HA 0.735 nan 4.420 nan 0.000 0.290 163 P C -0.591 176.693 177.300 -0.026 0.000 1.307 163 P CA -0.368 62.709 63.100 -0.039 0.000 0.948 163 P CB 1.537 33.215 31.700 -0.037 0.000 1.312 164 E N 0.820 121.004 120.200 -0.026 0.000 3.284 164 E HA 0.199 4.570 4.350 0.035 0.000 0.277 164 E C -1.077 175.500 176.600 -0.039 0.000 1.218 164 E CA 0.018 56.394 56.400 -0.040 0.000 0.925 164 E CB 0.677 30.356 29.700 -0.034 0.000 1.409 164 E HN 0.546 nan 8.360 nan 0.000 0.388 165 E N -0.406 119.765 120.200 -0.047 0.000 3.079 165 E HA 0.352 4.722 4.350 0.035 0.000 0.329 165 E C -0.192 176.373 176.600 -0.058 0.000 1.166 165 E CA -0.363 56.017 56.400 -0.033 0.000 0.876 165 E CB 0.475 30.178 29.700 0.004 0.000 1.479 165 E HN 0.021 nan 8.360 nan 0.000 0.384 166 V N 0.655 120.475 119.914 -0.156 0.000 3.382 166 V HA 0.025 4.166 4.120 0.035 0.000 0.214 166 V C -0.068 175.725 176.094 -0.502 0.000 1.651 166 V CA 0.414 62.484 62.300 -0.384 0.000 0.975 166 V CB 0.575 32.080 31.823 -0.530 0.000 1.008 166 V HN 0.636 nan 8.190 nan 0.000 0.478 167 D N -0.452 119.738 120.400 -0.349 0.000 3.124 167 D HA -0.108 4.553 4.640 0.035 0.000 0.212 167 D C -1.544 174.675 176.300 -0.135 0.000 1.092 167 D CA 1.414 55.271 54.000 -0.238 0.000 0.939 167 D CB -0.876 39.771 40.800 -0.255 0.000 1.088 167 D HN 0.456 nan 8.370 nan 0.000 0.432 168 P HA 0.172 nan 4.420 nan 0.000 0.245 168 P C 0.316 177.585 177.300 -0.052 0.000 1.199 168 P CA 0.993 64.057 63.100 -0.061 0.000 0.807 168 P CB 0.361 32.037 31.700 -0.041 0.000 1.002 169 D N -2.211 118.149 120.400 -0.066 0.000 2.682 169 D HA 0.163 4.824 4.640 0.035 0.000 0.291 169 D C 0.454 176.716 176.300 -0.063 0.000 1.585 169 D CA -0.338 53.630 54.000 -0.053 0.000 0.845 169 D CB -0.612 40.163 40.800 -0.042 0.000 1.323 169 D HN -0.059 nan 8.370 nan 0.000 0.438 170 A N 0.325 123.095 122.820 -0.084 0.000 2.307 170 A HA 0.566 4.906 4.320 0.035 0.000 0.271 170 A C 0.314 177.859 177.584 -0.066 0.000 1.188 170 A CA 0.338 52.322 52.037 -0.088 0.000 0.810 170 A CB 0.398 19.326 19.000 -0.120 0.000 1.123 170 A HN 0.172 nan 8.150 nan 0.000 0.509 171 T N -1.086 113.431 114.554 -0.062 0.000 3.097 171 T HA 0.519 4.890 4.350 0.035 0.000 0.332 171 T C -0.526 174.148 174.700 -0.044 0.000 1.269 171 T CA 0.090 62.163 62.100 -0.046 0.000 1.076 171 T CB 0.774 69.620 68.868 -0.036 0.000 1.209 171 T HN 1.476 nan 8.240 nan 0.000 0.474 172 S N 3.932 119.610 115.700 -0.037 0.000 2.651 172 S HA 0.555 5.046 4.470 0.035 0.000 0.291 172 S C 1.680 176.265 174.600 -0.026 0.000 1.141 172 S CA -0.949 57.231 58.200 -0.033 0.000 1.027 172 S CB 0.831 64.012 63.200 -0.032 0.000 1.043 172 S HN 0.690 nan 8.310 nan 0.000 0.530 173 L N 0.594 121.803 121.223 -0.023 0.000 2.051 173 L HA -0.171 4.190 4.340 0.035 0.000 0.214 173 L C 2.343 179.203 176.870 -0.015 0.000 1.076 173 L CA 1.066 55.895 54.840 -0.018 0.000 0.758 173 L CB -0.842 41.207 42.059 -0.016 0.000 0.890 173 L HN 0.606 nan 8.230 nan 0.000 0.433 174 L N 0.047 121.260 121.223 -0.016 0.000 2.021 174 L HA -0.294 4.066 4.340 0.035 0.000 0.215 174 L C 2.114 178.975 176.870 -0.014 0.000 1.074 174 L CA 1.928 56.759 54.840 -0.014 0.000 0.760 174 L CB -0.869 41.181 42.059 -0.015 0.000 0.889 174 L HN 0.268 nan 8.230 nan 0.000 0.433 175 D N -0.999 119.392 120.400 -0.016 0.000 2.218 175 D HA -0.085 4.575 4.640 0.035 0.000 0.204 175 D C 1.901 178.193 176.300 -0.012 0.000 0.976 175 D CA 1.442 55.433 54.000 -0.015 0.000 0.853 175 D CB -0.163 40.626 40.800 -0.018 0.000 0.939 175 D HN 0.345 nan 8.370 nan 0.000 0.481 176 L N -0.524 120.691 121.223 -0.012 0.000 2.653 176 L HA 0.628 4.989 4.340 0.035 0.000 0.232 176 L C 1.674 178.539 176.870 -0.008 0.000 1.169 176 L CA 0.577 55.411 54.840 -0.009 0.000 0.951 176 L CB -1.226 40.827 42.059 -0.010 0.000 1.181 176 L HN 0.227 nan 8.230 nan 0.000 0.460 177 G N -1.083 107.712 108.800 -0.008 0.000 2.147 177 G HA2 -0.060 3.921 3.960 0.035 0.000 0.244 177 G HA3 -0.060 3.921 3.960 0.035 0.000 0.244 177 G C 0.090 174.986 174.900 -0.006 0.000 1.005 177 G CA 0.255 45.351 45.100 -0.007 0.000 0.713 177 G HN 1.048 nan 8.290 nan 0.000 0.515 178 V N 0.537 120.447 119.914 -0.007 0.000 2.350 178 V HA 0.628 4.769 4.120 0.035 0.000 0.276 178 V C 1.358 177.447 176.094 -0.008 0.000 1.028 178 V CA 0.391 62.686 62.300 -0.007 0.000 0.860 178 V CB 1.059 32.877 31.823 -0.007 0.000 0.990 178 V HN 0.707 nan 8.190 nan 0.000 0.453 179 A N 4.509 127.325 122.820 -0.007 0.000 1.898 179 A HA 0.458 4.799 4.320 0.035 0.000 0.214 179 A C 1.391 178.970 177.584 -0.008 0.000 1.183 179 A CA 1.182 53.214 52.037 -0.007 0.000 0.622 179 A CB 0.095 19.092 19.000 -0.006 0.000 0.824 179 A HN 1.205 nan 8.150 nan 0.000 0.444 180 A N 0.172 122.987 122.820 -0.008 0.000 3.365 180 A HA 0.561 4.902 4.320 0.035 0.000 0.258 180 A C -2.725 174.854 177.584 -0.008 0.000 0.964 180 A CA -0.962 51.070 52.037 -0.008 0.000 0.988 180 A CB -0.336 18.660 19.000 -0.007 0.000 1.193 180 A HN 0.217 nan 8.150 nan 0.000 0.508 181 P HA 0.136 nan 4.420 nan 0.000 0.267 181 P C -0.738 176.556 177.300 -0.010 0.000 1.209 181 P CA 0.279 63.373 63.100 -0.010 0.000 0.763 181 P CB 0.662 32.355 31.700 -0.011 0.000 0.816 182 D N 3.337 123.731 120.400 -0.009 0.000 2.347 182 D HA 0.056 4.717 4.640 0.035 0.000 0.235 182 D C 0.925 177.218 176.300 -0.012 0.000 1.149 182 D CA -0.304 53.690 54.000 -0.010 0.000 0.850 182 D CB 0.759 41.554 40.800 -0.008 0.000 1.061 182 D HN 0.212 nan 8.370 nan 0.000 0.487 183 R N 2.969 123.460 120.500 -0.015 0.000 2.105 183 R HA -0.123 4.237 4.340 0.035 0.000 0.239 183 R C 1.661 177.948 176.300 -0.022 0.000 1.135 183 R CA 0.875 56.964 56.100 -0.019 0.000 0.967 183 R CB 0.005 30.293 30.300 -0.020 0.000 0.861 183 R HN 0.502 nan 8.270 nan 0.000 0.442 184 N N 0.976 119.664 118.700 -0.019 0.000 2.058 184 N HA -0.130 4.631 4.740 0.035 0.000 0.191 184 N C 1.798 177.298 175.510 -0.017 0.000 1.037 184 N CA 1.202 54.239 53.050 -0.021 0.000 0.848 184 N CB -0.175 38.302 38.487 -0.017 0.000 1.021 184 N HN 0.264 nan 8.380 nan 0.000 0.422 185 R N 0.769 121.263 120.500 -0.011 0.000 2.091 185 R HA -0.042 4.318 4.340 0.035 0.000 0.238 185 R C 2.334 178.631 176.300 -0.005 0.000 1.136 185 R CA 0.978 57.075 56.100 -0.005 0.000 0.959 185 R CB -0.391 29.908 30.300 -0.002 0.000 0.856 185 R HN 0.288 nan 8.270 nan 0.000 0.437 186 I N 0.489 121.053 120.570 -0.009 0.000 2.252 186 I HA -0.218 3.973 4.170 0.035 0.000 0.245 186 I C 2.644 178.752 176.117 -0.016 0.000 1.102 186 I CA 1.123 62.417 61.300 -0.010 0.000 1.385 186 I CB -0.430 37.562 38.000 -0.013 0.000 1.064 186 I HN 0.179 nan 8.210 nan 0.000 0.414 187 A N -0.155 122.648 122.820 -0.028 0.000 1.902 187 A HA -0.229 4.111 4.320 0.035 0.000 0.217 187 A C 2.497 180.054 177.584 -0.045 0.000 1.181 187 A CA 2.161 54.169 52.037 -0.048 0.000 0.623 187 A CB -0.771 18.191 19.000 -0.064 0.000 0.818 187 A HN 0.386 nan 8.150 nan 0.000 0.443 188 S N -0.606 115.079 115.700 -0.025 0.000 2.368 188 S HA -0.218 4.273 4.470 0.035 0.000 0.225 188 S C 2.246 176.862 174.600 0.027 0.000 1.030 188 S CA 1.851 60.048 58.200 -0.003 0.000 0.999 188 S CB -0.320 62.883 63.200 0.005 0.000 0.844 188 S HN 0.620 nan 8.310 nan 0.000 0.459 189 R N 0.860 121.374 120.500 0.024 0.000 2.066 189 R HA 0.129 4.490 4.340 0.035 0.000 0.232 189 R C 2.329 178.660 176.300 0.052 0.000 1.131 189 R CA 1.675 57.798 56.100 0.039 0.000 0.955 189 R CB -1.013 29.303 30.300 0.027 0.000 0.851 189 R HN 0.510 nan 8.270 nan 0.000 0.432 190 L N 0.080 121.322 121.223 0.031 0.000 2.042 190 L HA -0.135 4.226 4.340 0.035 0.000 0.210 190 L C 2.072 178.986 176.870 0.073 0.000 1.076 190 L CA 1.483 56.344 54.840 0.036 0.000 0.749 190 L CB -0.195 41.864 42.059 0.001 0.000 0.893 190 L HN 0.312 nan 8.230 nan 0.000 0.432 191 L N -0.900 120.356 121.223 0.055 0.000 2.141 191 L HA -0.174 4.186 4.340 0.035 0.000 0.209 191 L C 2.769 179.875 176.870 0.393 0.000 1.094 191 L CA 0.969 55.895 54.840 0.144 0.000 0.763 191 L CB -0.444 41.539 42.059 -0.128 0.000 0.908 191 L HN 0.229 nan 8.230 nan 0.000 0.437 192 R N -0.430 120.212 120.500 0.238 0.000 2.062 192 R HA -0.102 4.259 4.340 0.035 0.000 0.229 192 R C 2.179 178.572 176.300 0.155 0.000 1.128 192 R CA 0.864 57.086 56.100 0.204 0.000 0.960 192 R CB -0.278 30.098 30.300 0.128 0.000 0.855 192 R HN 0.287 nan 8.270 nan 0.000 0.432 193 E N 1.330 121.606 120.200 0.126 0.000 2.070 193 E HA -0.200 4.171 4.350 0.035 0.000 0.197 193 E C 2.168 178.846 176.600 0.128 0.000 1.004 193 E CA 1.028 57.491 56.400 0.106 0.000 0.805 193 E CB -0.394 29.357 29.700 0.085 0.000 0.744 193 E HN 0.293 nan 8.360 nan 0.000 0.451 194 L N 0.855 122.184 121.223 0.176 0.000 2.013 194 L HA -0.250 4.111 4.340 0.035 0.000 0.212 194 L C 2.712 179.693 176.870 0.185 0.000 1.073 194 L CA 1.747 56.714 54.840 0.211 0.000 0.753 194 L CB -0.305 41.940 42.059 0.310 0.000 0.890 194 L HN 0.225 nan 8.230 nan 0.000 0.432 195 E N -0.244 120.068 120.200 0.186 0.000 2.077 195 E HA -0.269 4.101 4.350 0.035 0.000 0.193 195 E C 2.109 178.682 176.600 -0.044 0.000 0.989 195 E CA 1.226 57.572 56.400 -0.089 0.000 0.800 195 E CB -0.031 29.509 29.700 -0.266 0.000 0.746 195 E HN 0.509 nan 8.360 nan 0.000 0.452 196 A N 1.566 124.398 122.820 0.020 0.000 1.865 196 A HA -0.196 4.145 4.320 0.035 0.000 0.217 196 A C 2.211 179.826 177.584 0.053 0.000 1.191 196 A CA 1.498 53.550 52.037 0.026 0.000 0.623 196 A CB -0.499 18.526 19.000 0.042 0.000 0.826 196 A HN 0.141 nan 8.150 nan 0.000 0.444 197 R N -0.327 120.222 120.500 0.082 0.000 2.081 197 R HA -0.051 4.310 4.340 0.035 0.000 0.235 197 R C 2.039 178.427 176.300 0.147 0.000 1.131 197 R CA 1.380 57.547 56.100 0.111 0.000 0.960 197 R CB -1.094 29.279 30.300 0.121 0.000 0.856 197 R HN 0.674 nan 8.270 nan 0.000 0.436 198 I N 0.607 121.255 120.570 0.128 0.000 2.127 198 I HA -0.311 3.880 4.170 0.035 0.000 0.241 198 I C 2.337 178.589 176.117 0.224 0.000 1.075 198 I CA 1.364 62.778 61.300 0.190 0.000 1.334 198 I CB -0.321 37.734 38.000 0.092 0.000 1.040 198 I HN 0.050 nan 8.210 nan 0.000 0.405 199 I N 0.191 120.815 120.570 0.091 0.000 2.194 199 I HA -0.386 3.804 4.170 0.035 0.000 0.246 199 I C 2.656 178.805 176.117 0.054 0.000 1.093 199 I CA 1.630 62.958 61.300 0.045 0.000 1.355 199 I CB -0.357 37.641 38.000 -0.004 0.000 1.046 199 I HN 0.333 nan 8.210 nan 0.000 0.413 200 Q N -0.721 119.124 119.800 0.076 0.000 2.050 200 Q HA -0.281 4.079 4.340 0.035 0.000 0.202 200 Q C 2.036 178.075 176.000 0.064 0.000 0.980 200 Q CA 2.194 58.027 55.803 0.050 0.000 0.840 200 Q CB -0.357 28.414 28.738 0.054 0.000 0.898 200 Q HN 0.625 nan 8.270 nan 0.000 0.424 201 W N 1.600 122.878 121.300 -0.038 0.000 2.321 201 W HA -0.203 4.476 4.660 0.031 0.000 0.306 201 W C 1.800 178.309 176.519 -0.015 0.000 1.217 201 W CA 1.498 58.825 57.345 -0.031 0.000 1.257 201 W CB -0.095 29.386 29.460 0.034 0.000 1.145 201 W HN -0.052 nan 8.180 nan 0.000 0.509 202 R N -0.309 120.093 120.500 -0.164 0.000 2.148 202 R HA -0.131 4.230 4.340 0.035 0.000 0.227 202 R C 1.412 177.534 176.300 -0.298 0.000 1.103 202 R CA 1.522 57.382 56.100 -0.400 0.000 0.983 202 R CB -0.532 29.685 30.300 -0.139 0.000 0.874 202 R HN 0.194 nan 8.270 nan 0.000 0.451 203 N N -0.433 118.159 118.700 -0.179 0.000 2.353 203 N HA 0.109 4.870 4.740 0.035 0.000 0.185 203 N C -0.196 175.223 175.510 -0.152 0.000 1.098 203 N CA 0.673 53.640 53.050 -0.138 0.000 0.872 203 N CB 0.875 39.313 38.487 -0.082 0.000 0.970 203 N HN 0.156 nan 8.380 nan 0.000 0.467 204 A N 0.220 122.919 122.820 -0.202 0.000 2.800 204 A HA -0.238 4.103 4.320 0.035 0.000 0.292 204 A C 0.005 177.499 177.584 -0.150 0.000 1.474 204 A CA 0.166 52.084 52.037 -0.198 0.000 0.744 204 A CB -2.434 16.463 19.000 -0.171 0.000 1.044 204 A HN 0.410 nan 8.150 nan 0.000 0.489 205 N N -0.106 118.518 118.700 -0.126 0.000 2.468 205 N HA 0.244 5.005 4.740 0.035 0.000 0.265 205 N C -1.201 174.234 175.510 -0.125 0.000 1.199 205 N CA -0.808 52.185 53.050 -0.095 0.000 0.928 205 N CB 0.901 39.354 38.487 -0.057 0.000 1.059 205 N HN 0.205 nan 8.380 nan 0.000 0.467 206 P HA -0.044 nan 4.420 nan 0.000 0.223 206 P C 1.193 178.453 177.300 -0.066 0.000 1.151 206 P CA 1.080 64.125 63.100 -0.091 0.000 0.787 206 P CB 0.244 31.914 31.700 -0.049 0.000 0.788 207 Q N 0.215 119.990 119.800 -0.042 0.000 2.135 207 Q HA -0.198 4.162 4.340 0.035 0.000 0.204 207 Q C 2.113 178.114 176.000 0.002 0.000 0.981 207 Q CA 1.934 57.732 55.803 -0.008 0.000 0.856 207 Q CB -1.891 26.848 28.738 0.002 0.000 0.902 207 Q HN 0.212 nan 8.270 nan 0.000 0.425 208 L N 0.509 121.707 121.223 -0.043 0.000 2.013 208 L HA -0.040 4.321 4.340 0.035 0.000 0.212 208 L C 2.662 179.527 176.870 -0.007 0.000 1.073 208 L CA 2.712 57.535 54.840 -0.030 0.000 0.753 208 L CB -1.103 40.888 42.059 -0.113 0.000 0.890 208 L HN 0.429 nan 8.230 nan 0.000 0.432 209 A N -0.766 121.954 122.820 -0.167 0.000 1.929 209 A HA 0.037 4.378 4.320 0.035 0.000 0.216 209 A C 2.430 180.148 177.584 0.223 0.000 1.176 209 A CA 1.609 53.652 52.037 0.010 0.000 0.628 209 A CB -1.080 17.857 19.000 -0.106 0.000 0.816 209 A HN 0.595 nan 8.150 nan 0.000 0.444 210 A N 0.152 123.043 122.820 0.118 0.000 1.898 210 A HA -0.160 4.181 4.320 0.035 0.000 0.216 210 A C 1.762 179.433 177.584 0.144 0.000 1.181 210 A CA 1.808 53.919 52.037 0.124 0.000 0.620 210 A CB -0.537 18.505 19.000 0.070 0.000 0.819 210 A HN 0.443 nan 8.150 nan 0.000 0.442 211 D N -1.585 118.898 120.400 0.139 0.000 2.117 211 D HA -0.161 4.499 4.640 0.035 0.000 0.197 211 D C 1.683 178.087 176.300 0.174 0.000 0.987 211 D CA 1.537 55.615 54.000 0.130 0.000 0.829 211 D CB -0.475 40.395 40.800 0.117 0.000 0.961 211 D HN 0.598 nan 8.370 nan 0.000 0.460 212 Y N 1.784 122.190 120.300 0.178 0.000 2.114 212 Y HA -0.185 4.387 4.550 0.037 0.000 0.284 212 Y C 2.401 178.416 175.900 0.192 0.000 1.143 212 Y CA 1.712 59.952 58.100 0.233 0.000 1.135 212 Y CB -0.003 38.708 38.460 0.418 0.000 0.980 212 Y HN -0.175 nan 8.280 nan 0.000 0.499 213 R N -0.230 120.492 120.500 0.369 0.000 2.120 213 R HA -0.148 4.213 4.340 0.035 0.000 0.234 213 R C 2.449 178.803 176.300 0.091 0.000 1.123 213 R CA 0.922 57.168 56.100 0.242 0.000 0.975 213 R CB -0.556 29.884 30.300 0.234 0.000 0.866 213 R HN 0.456 nan 8.270 nan 0.000 0.446 214 A N 1.427 124.294 122.820 0.078 0.000 1.902 214 A HA -0.138 4.202 4.320 0.035 0.000 0.217 214 A C 1.591 179.171 177.584 -0.006 0.000 1.181 214 A CA 1.174 53.233 52.037 0.037 0.000 0.623 214 A CB -0.120 18.906 19.000 0.043 0.000 0.818 214 A HN 0.159 nan 8.150 nan 0.000 0.443 215 R N 0.135 120.603 120.500 -0.054 0.000 2.426 215 R HA 0.175 4.536 4.340 0.035 0.000 0.263 215 R C 0.216 176.425 176.300 -0.152 0.000 0.961 215 R CA 0.257 56.302 56.100 -0.091 0.000 1.086 215 R CB -0.639 29.603 30.300 -0.098 0.000 1.186 215 R HN 0.357 nan 8.270 nan 0.000 0.537 216 S N 1.017 116.632 115.700 -0.141 0.000 2.499 216 S HA 0.249 4.739 4.470 0.035 0.000 0.275 216 S C 1.211 175.800 174.600 -0.017 0.000 1.257 216 S CA -0.549 57.578 58.200 -0.121 0.000 1.050 216 S CB 0.712 63.899 63.200 -0.022 0.000 0.937 216 S HN 0.289 nan 8.310 nan 0.000 0.490 217 L N 4.150 125.396 121.223 0.037 0.000 2.375 217 L HA 0.037 4.398 4.340 0.035 0.000 0.215 217 L C 2.382 179.226 176.870 -0.042 0.000 1.108 217 L CA 0.584 55.461 54.840 0.061 0.000 0.830 217 L CB -0.494 41.696 42.059 0.219 0.000 0.959 217 L HN 0.634 nan 8.230 nan 0.000 0.457 218 T N 0.095 114.692 114.554 0.071 0.000 2.812 218 T HA 0.026 4.397 4.350 0.035 0.000 0.264 218 T C 1.024 175.698 174.700 -0.044 0.000 1.042 218 T CA 0.459 62.577 62.100 0.029 0.000 1.140 218 T CB -0.052 68.983 68.868 0.279 0.000 0.870 218 T HN 0.009 nan 8.240 nan 0.000 0.445 219 I N 1.372 121.949 120.570 0.011 0.000 2.683 219 I HA 0.223 4.414 4.170 0.035 0.000 0.286 219 I C 1.599 177.694 176.117 -0.037 0.000 1.175 219 I CA 0.883 62.180 61.300 -0.005 0.000 1.429 219 I CB 0.532 38.555 38.000 0.038 0.000 1.371 219 I HN 0.526 nan 8.210 nan 0.000 0.569 220 G N 3.802 112.577 108.800 -0.042 0.000 2.258 220 G HA2 -0.274 3.706 3.960 0.035 0.000 0.233 220 G HA3 -0.274 3.706 3.960 0.035 0.000 0.233 220 G C 0.289 175.152 174.900 -0.062 0.000 1.006 220 G CA 0.235 45.309 45.100 -0.042 0.000 0.620 220 G HN 0.770 nan 8.290 nan 0.000 0.511 221 S N -0.685 114.955 115.700 -0.099 0.000 2.748 221 S HA 0.786 5.277 4.470 0.035 0.000 0.299 221 S C -0.016 174.527 174.600 -0.095 0.000 1.119 221 S CA 0.069 58.197 58.200 -0.119 0.000 0.997 221 S CB 2.029 65.097 63.200 -0.220 0.000 1.223 221 S HN 0.944 nan 8.310 nan 0.000 0.541 222 R N 0.224 120.676 120.500 -0.080 0.000 2.393 222 R HA 0.660 5.020 4.340 0.035 0.000 0.315 222 R C -0.979 175.320 176.300 -0.002 0.000 0.952 222 R CA -0.641 55.438 56.100 -0.035 0.000 0.842 222 R CB 1.121 31.410 30.300 -0.019 0.000 1.163 222 R HN 0.783 nan 8.270 nan 0.000 0.450 223 V N 0.840 120.768 119.914 0.024 0.000 3.141 223 V HA 0.685 4.825 4.120 0.035 0.000 0.312 223 V C -1.074 175.062 176.094 0.070 0.000 1.157 223 V CA -1.283 61.068 62.300 0.085 0.000 1.041 223 V CB 1.937 33.847 31.823 0.144 0.000 1.071 223 V HN 0.868 nan 8.190 nan 0.000 0.441 224 R N 1.179 121.732 120.500 0.088 0.000 2.393 224 R HA 0.751 5.111 4.340 0.035 0.000 0.315 224 R C -1.791 174.562 176.300 0.088 0.000 0.952 224 R CA -0.519 55.623 56.100 0.070 0.000 0.842 224 R CB 1.937 32.272 30.300 0.058 0.000 1.163 224 R HN 0.740 nan 8.270 nan 0.000 0.450 225 V N 4.874 124.837 119.914 0.083 0.000 2.318 225 V HA 0.164 4.305 4.120 0.035 0.000 0.271 225 V C -0.249 175.900 176.094 0.092 0.000 1.030 225 V CA -0.461 61.906 62.300 0.112 0.000 0.844 225 V CB 1.124 33.015 31.823 0.114 0.000 1.015 225 V HN 0.814 nan 8.190 nan 0.000 0.460 226 E N 5.248 125.502 120.200 0.090 0.000 2.070 226 E HA 0.392 4.763 4.350 0.035 0.000 0.282 226 E C -0.569 176.074 176.600 0.073 0.000 1.104 226 E CA -0.060 56.382 56.400 0.069 0.000 0.876 226 E CB 0.755 30.490 29.700 0.058 0.000 1.055 226 E HN 0.553 nan 8.360 nan 0.000 0.401 227 L N 4.301 125.562 121.223 0.064 0.000 2.365 227 L HA 0.446 4.807 4.340 0.035 0.000 0.267 227 L C -2.050 174.845 176.870 0.043 0.000 1.033 227 L CA -2.643 52.232 54.840 0.060 0.000 0.802 227 L CB 0.334 42.429 42.059 0.059 0.000 1.267 227 L HN 0.311 nan 8.230 nan 0.000 0.457 228 P HA -0.024 nan 4.420 nan 0.000 0.260 228 P C 0.291 177.605 177.300 0.022 0.000 1.147 228 P CA 1.356 64.471 63.100 0.024 0.000 0.758 228 P CB -0.066 31.643 31.700 0.015 0.000 0.744 229 G N 3.093 111.905 108.800 0.021 0.000 2.593 229 G HA2 -0.111 3.870 3.960 0.035 0.000 0.237 229 G HA3 -0.111 3.870 3.960 0.035 0.000 0.237 229 G C 0.890 175.803 174.900 0.022 0.000 1.312 229 G CA -0.241 44.870 45.100 0.019 0.000 0.896 229 G HN 0.734 nan 8.290 nan 0.000 0.574 230 G N -0.343 108.468 108.800 0.019 0.000 3.124 230 G HA2 0.360 4.341 3.960 0.035 0.000 0.212 230 G HA3 0.360 4.341 3.960 0.035 0.000 0.212 230 G C 0.675 175.588 174.900 0.022 0.000 1.181 230 G CA 1.145 46.257 45.100 0.020 0.000 0.803 230 G HN 0.736 nan 8.290 nan 0.000 0.529 231 Q N 1.017 120.831 119.800 0.023 0.000 2.293 231 Q HA 0.356 4.717 4.340 0.035 0.000 0.263 231 Q C -1.233 174.786 176.000 0.031 0.000 1.002 231 Q CA 0.162 55.980 55.803 0.025 0.000 0.910 231 Q CB 0.750 29.503 28.738 0.024 0.000 1.185 231 Q HN 0.098 nan 8.270 nan 0.000 0.401 232 D N 2.117 122.534 120.400 0.030 0.000 2.896 232 D HA 0.393 5.054 4.640 0.035 0.000 0.241 232 D C -1.427 174.891 176.300 0.030 0.000 1.188 232 D CA -0.376 53.645 54.000 0.035 0.000 0.879 232 D CB 1.830 42.651 40.800 0.034 0.000 1.553 232 D HN 0.280 nan 8.370 nan 0.000 0.515 233 V N -0.279 119.655 119.914 0.035 0.000 2.495 233 V HA 0.737 4.878 4.120 0.035 0.000 0.298 233 V C -0.164 175.946 176.094 0.025 0.000 1.031 233 V CA -0.899 61.416 62.300 0.024 0.000 0.871 233 V CB 1.736 33.570 31.823 0.019 0.000 0.988 233 V HN 0.258 nan 8.190 nan 0.000 0.432 234 V N 4.087 124.011 119.914 0.018 0.000 2.409 234 V HA 0.983 5.123 4.120 0.035 0.000 0.291 234 V C 0.697 176.794 176.094 0.005 0.000 1.020 234 V CA 0.704 63.015 62.300 0.017 0.000 0.848 234 V CB 1.024 32.858 31.823 0.018 0.000 0.990 234 V HN 1.353 nan 8.190 nan 0.000 0.430 235 G N 4.263 113.063 108.800 0.000 0.000 2.619 235 G HA2 0.642 4.622 3.960 0.035 0.000 0.305 235 G HA3 0.642 4.622 3.960 0.035 0.000 0.305 235 G C -1.641 173.247 174.900 -0.020 0.000 1.330 235 G CA -0.701 44.391 45.100 -0.013 0.000 0.789 235 G HN 0.502 nan 8.290 nan 0.000 0.487 236 I N 1.515 122.067 120.570 -0.031 0.000 2.339 236 I HA 0.505 4.696 4.170 0.035 0.000 0.290 236 I C 0.730 176.814 176.117 -0.054 0.000 0.994 236 I CA -0.776 60.500 61.300 -0.039 0.000 1.191 236 I CB 1.749 39.730 38.000 -0.033 0.000 1.343 236 I HN 0.603 nan 8.210 nan 0.000 0.458 237 A N 6.409 129.190 122.820 -0.065 0.000 2.491 237 A HA 0.289 4.629 4.320 0.035 0.000 0.261 237 A C 0.935 178.479 177.584 -0.066 0.000 1.101 237 A CA -0.145 51.841 52.037 -0.086 0.000 0.772 237 A CB 0.239 19.187 19.000 -0.087 0.000 1.043 237 A HN 0.698 nan 8.150 nan 0.000 0.501 238 R N 0.767 121.226 120.500 -0.068 0.000 2.123 238 R HA 0.237 4.597 4.340 0.035 0.000 0.209 238 R C -0.003 176.281 176.300 -0.027 0.000 1.078 238 R CA 1.220 57.295 56.100 -0.042 0.000 1.028 238 R CB -0.365 29.912 30.300 -0.038 0.000 0.939 238 R HN 0.982 nan 8.270 nan 0.000 0.463 239 D N -2.140 118.231 120.400 -0.047 0.000 2.972 239 D HA 0.146 4.807 4.640 0.035 0.000 0.294 239 D C -1.310 174.955 176.300 -0.059 0.000 1.211 239 D CA -0.513 53.479 54.000 -0.013 0.000 0.732 239 D CB 0.459 41.274 40.800 0.026 0.000 1.257 239 D HN -0.164 nan 8.370 nan 0.000 0.435 240 I N 0.880 121.449 120.570 -0.002 0.000 2.707 240 I HA 0.446 4.637 4.170 0.035 0.000 0.309 240 I C -0.057 176.101 176.117 0.069 0.000 1.001 240 I CA -0.775 60.498 61.300 -0.045 0.000 1.129 240 I CB 1.319 39.274 38.000 -0.074 0.000 1.308 240 I HN 0.528 nan 8.210 nan 0.000 0.466 241 D N 1.430 121.864 120.400 0.056 0.000 2.437 241 D HA 0.092 4.753 4.640 0.035 0.000 0.259 241 D C 0.435 176.919 176.300 0.307 0.000 1.118 241 D CA -0.530 53.551 54.000 0.135 0.000 1.017 241 D CB 0.562 41.406 40.800 0.074 0.000 1.120 241 D HN 0.565 nan 8.370 nan 0.000 0.541 242 D N -1.298 119.280 120.400 0.296 0.000 2.403 242 D HA -0.206 4.455 4.640 0.035 0.000 0.227 242 D C 0.959 177.596 176.300 0.562 0.000 0.995 242 D CA 0.773 55.016 54.000 0.406 0.000 0.928 242 D CB -0.338 40.576 40.800 0.191 0.000 0.887 242 D HN 0.542 nan 8.370 nan 0.000 0.529 243 Q N -0.552 119.466 119.800 0.363 0.000 2.220 243 Q HA 0.280 4.640 4.340 0.035 0.000 0.205 243 Q C 0.827 176.856 176.000 0.048 0.000 0.865 243 Q CA 0.269 56.224 55.803 0.253 0.000 0.960 243 Q CB 0.179 28.996 28.738 0.130 0.000 1.097 243 Q HN 0.388 nan 8.270 nan 0.000 0.493 244 G N 1.575 110.224 108.800 -0.251 0.000 2.203 244 G HA2 -0.329 3.652 3.960 0.035 0.000 0.263 244 G HA3 -0.329 3.652 3.960 0.035 0.000 0.263 244 G C -0.163 174.624 174.900 -0.188 0.000 1.012 244 G CA 0.372 44.896 45.100 -0.960 0.000 0.749 244 G HN 0.262 nan 8.290 nan 0.000 0.512 245 R N -1.236 119.238 120.500 -0.043 0.000 2.598 245 R HA 0.644 5.005 4.340 0.035 0.000 0.279 245 R C -0.182 175.949 176.300 -0.282 0.000 0.984 245 R CA -1.159 54.965 56.100 0.041 0.000 0.999 245 R CB 1.294 31.614 30.300 0.032 0.000 1.114 245 R HN 0.133 nan 8.270 nan 0.000 0.493 246 L N 2.431 123.222 121.223 -0.720 0.000 2.315 246 L HA 0.195 4.556 4.340 0.035 0.000 0.283 246 L C -0.851 175.742 176.870 -0.462 0.000 1.089 246 L CA -0.401 53.860 54.840 -0.966 0.000 0.833 246 L CB 0.528 41.546 42.059 -1.735 0.000 1.170 246 L HN 0.689 nan 8.230 nan 0.000 0.442 247 C N 6.472 125.588 119.300 -0.306 0.000 2.383 247 C HA 0.374 4.854 4.460 0.035 0.000 0.350 247 C C 0.212 175.103 174.990 -0.165 0.000 1.173 247 C CA -0.800 58.113 59.018 -0.176 0.000 1.645 247 C CB -1.145 26.533 27.740 -0.102 0.000 2.221 247 C HN 0.662 nan 8.230 nan 0.000 0.528 248 L N 3.929 125.062 121.223 -0.150 0.000 2.287 248 L HA 0.499 4.860 4.340 0.035 0.000 0.287 248 L C -0.384 176.442 176.870 -0.073 0.000 1.022 248 L CA 0.293 55.061 54.840 -0.120 0.000 0.814 248 L CB 0.958 42.939 42.059 -0.129 0.000 1.217 248 L HN 0.555 nan 8.230 nan 0.000 0.420 249 D N 4.177 124.543 120.400 -0.058 0.000 2.443 249 D HA 0.234 4.894 4.640 0.035 0.000 0.221 249 D C -0.939 175.343 176.300 -0.030 0.000 1.097 249 D CA -0.190 53.786 54.000 -0.039 0.000 0.865 249 D CB 0.967 41.747 40.800 -0.034 0.000 1.034 249 D HN 0.271 nan 8.370 nan 0.000 0.511 250 V N 4.333 124.232 119.914 -0.025 0.000 2.258 250 V HA 0.428 4.569 4.120 0.035 0.000 0.258 250 V C 1.531 177.617 176.094 -0.013 0.000 1.121 250 V CA -0.022 62.267 62.300 -0.018 0.000 0.942 250 V CB 0.362 32.176 31.823 -0.015 0.000 1.170 250 V HN 0.874 nan 8.190 nan 0.000 0.487 251 G N 3.193 111.986 108.800 -0.012 0.000 2.168 251 G HA2 -0.058 3.923 3.960 0.035 0.000 0.257 251 G HA3 -0.058 3.923 3.960 0.035 0.000 0.257 251 G C 1.030 175.924 174.900 -0.009 0.000 0.997 251 G CA 0.613 45.708 45.100 -0.009 0.000 0.708 251 G HN 1.888 nan 8.290 nan 0.000 0.520 252 G N -1.481 107.312 108.800 -0.012 0.000 2.380 252 G HA2 -0.057 3.924 3.960 0.035 0.000 0.197 252 G HA3 -0.057 3.924 3.960 0.035 0.000 0.197 252 G C 0.271 175.164 174.900 -0.012 0.000 1.001 252 G CA 0.612 45.705 45.100 -0.011 0.000 0.668 252 G HN 1.142 nan 8.290 nan 0.000 0.483 253 R N 1.609 122.102 120.500 -0.013 0.000 2.346 253 R HA 0.611 4.972 4.340 0.035 0.000 0.311 253 R C -0.262 176.027 176.300 -0.019 0.000 0.983 253 R CA 0.052 56.144 56.100 -0.014 0.000 0.880 253 R CB 0.769 31.063 30.300 -0.011 0.000 1.100 253 R HN 0.077 nan 8.270 nan 0.000 0.453 254 T N 3.576 118.117 114.554 -0.021 0.000 2.814 254 T HA 0.225 4.595 4.350 0.035 0.000 0.297 254 T C -0.492 174.189 174.700 -0.031 0.000 0.956 254 T CA -0.310 61.772 62.100 -0.030 0.000 1.123 254 T CB 0.925 69.776 68.868 -0.029 0.000 0.902 254 T HN 0.217 nan 8.240 nan 0.000 0.528 255 V N 4.498 124.388 119.914 -0.041 0.000 2.417 255 V HA 0.326 4.467 4.120 0.035 0.000 0.291 255 V C -0.033 176.022 176.094 -0.064 0.000 1.024 255 V CA -0.761 61.515 62.300 -0.041 0.000 0.861 255 V CB 1.962 33.766 31.823 -0.033 0.000 0.985 255 V HN 0.703 nan 8.190 nan 0.000 0.436 256 V N 6.072 125.954 119.914 -0.054 0.000 2.259 256 V HA 0.254 4.395 4.120 0.035 0.000 0.267 256 V C 0.100 176.163 176.094 -0.051 0.000 1.051 256 V CA -0.448 61.809 62.300 -0.072 0.000 0.830 256 V CB 1.382 33.177 31.823 -0.046 0.000 1.080 256 V HN 0.637 nan 8.190 nan 0.000 0.467 257 V N 5.459 125.324 119.914 -0.081 0.000 2.432 257 V HA 0.266 4.406 4.120 0.035 0.000 0.271 257 V C 1.432 177.599 176.094 0.121 0.000 1.046 257 V CA 0.832 63.141 62.300 0.014 0.000 0.945 257 V CB 1.645 33.490 31.823 0.038 0.000 0.992 257 V HN 0.921 nan 8.190 nan 0.000 0.471 258 S N 6.177 121.986 115.700 0.182 0.000 2.349 258 S HA 0.179 4.669 4.470 0.035 0.000 0.216 258 S C 0.837 175.721 174.600 0.474 0.000 1.033 258 S CA 0.757 59.104 58.200 0.244 0.000 1.021 258 S CB -0.342 62.932 63.200 0.124 0.000 0.968 258 S HN 1.739 nan 8.310 nan 0.000 0.426 259 A N -0.374 122.628 122.820 0.303 0.000 2.569 259 A HA 0.836 5.177 4.320 0.035 0.000 0.290 259 A C 0.000 177.637 177.584 0.088 0.000 1.136 259 A CA -0.339 51.712 52.037 0.023 0.000 0.710 259 A CB 1.187 20.104 19.000 -0.138 0.000 1.303 259 A HN 1.669 nan 8.150 nan 0.000 0.413 260 G N -0.201 108.552 108.800 -0.080 0.000 2.353 260 G HA2 0.413 4.394 3.960 0.035 0.000 0.308 260 G HA3 0.413 4.394 3.960 0.035 0.000 0.308 260 G C -1.971 172.953 174.900 0.040 0.000 1.418 260 G CA -0.781 44.344 45.100 0.040 0.000 0.966 260 G HN 0.709 nan 8.290 nan 0.000 0.638 261 D N -0.074 120.362 120.400 0.060 0.000 2.345 261 D HA 0.460 5.121 4.640 0.035 0.000 0.247 261 D C 0.798 177.169 176.300 0.118 0.000 1.108 261 D CA 0.459 54.496 54.000 0.061 0.000 0.894 261 D CB 1.924 42.753 40.800 0.048 0.000 1.203 261 D HN 1.063 nan 8.370 nan 0.000 0.430 262 V N -0.623 119.360 119.914 0.115 0.000 3.001 262 V HA 0.743 4.884 4.120 0.035 0.000 0.314 262 V C -0.844 175.290 176.094 0.066 0.000 1.099 262 V CA -0.691 61.693 62.300 0.140 0.000 0.989 262 V CB 2.341 34.314 31.823 0.250 0.000 1.040 262 V HN 0.205 nan 8.190 nan 0.000 0.434 263 V N 3.530 123.499 119.914 0.091 0.000 2.445 263 V HA 0.418 4.558 4.120 0.035 0.000 0.283 263 V C -0.187 175.994 176.094 0.145 0.000 1.014 263 V CA -0.375 61.958 62.300 0.055 0.000 0.852 263 V CB 0.780 32.630 31.823 0.045 0.000 1.021 263 V HN 1.080 nan 8.190 nan 0.000 0.435 264 H N 4.713 123.807 119.070 0.039 0.000 3.125 264 H HA 0.108 4.684 4.556 0.034 0.000 0.310 264 H C 0.602 175.943 175.328 0.022 0.000 0.980 264 H CA 0.052 56.118 56.048 0.031 0.000 1.422 264 H CB 1.169 30.948 29.762 0.028 0.000 1.432 264 H HN 0.527 nan 8.280 nan 0.000 0.577 265 L N 2.913 124.214 121.223 0.129 0.000 2.433 265 L HA 0.133 4.494 4.340 0.035 0.000 0.200 265 L C 1.453 178.350 176.870 0.045 0.000 1.059 265 L CA 0.029 54.911 54.840 0.071 0.000 0.835 265 L CB 0.041 42.130 42.059 0.050 0.000 1.076 265 L HN 0.527 nan 8.230 nan 0.000 0.481 266 R N 0.000 120.513 120.500 0.022 0.000 2.786 266 R HA 0.000 4.361 4.340 0.035 0.000 0.208 266 R CA 0.000 56.101 56.100 0.002 0.000 0.921 266 R CB 0.000 30.290 30.300 -0.017 0.000 0.687 266 R HN 0.000 nan 8.270 nan 0.000 0.535