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 3ajv_1_B DATA FIRST_RESID 7 DATA SEQUENCE PIKASGVLIG DSVLVTDVEQ ARSLYSCGYY GQPLDVEKPR GADFEGPLRL DATA SEQUENCE SLIESLYLAE KGVLEVAKPD GSSVGVEDLR TAVRGNPRFS MLYNIYRDLR DATA SEQUENCE ERGFVVRSGL KFGSDFAVYR LGPGIDAAPF IVHAYSPEDN IDPVEIVRAG DATA SEQUENCE RLSHSVRKKF VFAVTRGGDV SYLMIDWFRP 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.298 177.300 -0.004 0.000 1.155 7 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 7 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 8 I N -2.220 118.348 120.570 -0.002 0.000 2.575 8 I HA 0.508 4.678 4.170 -0.000 0.000 0.285 8 I C -0.201 175.907 176.117 -0.014 0.000 1.085 8 I CA -0.006 61.292 61.300 -0.003 0.000 1.403 8 I CB 1.395 39.399 38.000 0.006 0.000 1.409 8 I HN -0.179 nan 8.210 nan 0.000 0.557 9 K N 4.819 125.213 120.400 -0.011 0.000 2.397 9 K HA 0.792 5.112 4.320 -0.000 0.000 0.253 9 K C -1.182 175.413 176.600 -0.009 0.000 0.932 9 K CA -0.819 55.458 56.287 -0.016 0.000 0.795 9 K CB 2.384 34.876 32.500 -0.014 0.000 1.159 9 K HN 0.903 nan 8.250 nan 0.000 0.424 10 A N 1.163 123.974 122.820 -0.014 0.000 2.469 10 A HA 0.693 5.013 4.320 -0.000 0.000 0.299 10 A C -0.834 176.746 177.584 -0.007 0.000 1.098 10 A CA -0.672 51.362 52.037 -0.003 0.000 0.737 10 A CB 1.559 20.562 19.000 0.005 0.000 1.312 10 A HN 0.648 nan 8.150 nan 0.000 0.414 11 S N 0.128 115.829 115.700 0.001 0.000 2.536 11 S HA 0.892 5.362 4.470 -0.000 0.000 0.298 11 S C -0.092 174.511 174.600 0.004 0.000 1.083 11 S CA -0.045 58.154 58.200 -0.001 0.000 0.995 11 S CB 1.669 64.868 63.200 -0.001 0.000 1.058 11 S HN 2.001 nan 8.310 nan 0.000 0.488 12 G N 0.012 108.812 108.800 -0.000 0.000 2.660 12 G HA2 0.625 4.585 3.960 -0.000 0.000 0.294 12 G HA3 0.625 4.585 3.960 -0.000 0.000 0.294 12 G C -1.646 173.254 174.900 -0.000 0.000 1.369 12 G CA -0.767 44.335 45.100 0.003 0.000 0.912 12 G HN 1.101 nan 8.290 nan 0.000 0.479 13 V N 1.631 121.547 119.914 0.002 0.000 2.398 13 V HA 0.599 4.719 4.120 -0.000 0.000 0.286 13 V C -0.353 175.739 176.094 -0.003 0.000 1.026 13 V CA -0.898 61.402 62.300 -0.000 0.000 0.868 13 V CB 1.099 32.923 31.823 0.002 0.000 0.982 13 V HN 0.741 nan 8.190 nan 0.000 0.443 14 L N 8.236 129.456 121.223 -0.006 0.000 2.369 14 L HA 0.576 4.916 4.340 -0.000 0.000 0.279 14 L C -0.525 176.343 176.870 -0.003 0.000 1.108 14 L CA 0.636 55.471 54.840 -0.008 0.000 0.852 14 L CB 0.829 42.881 42.059 -0.010 0.000 1.169 14 L HN 0.732 nan 8.230 nan 0.000 0.452 15 I N 5.775 126.344 120.570 -0.002 0.000 2.571 15 I HA 0.753 4.923 4.170 -0.000 0.000 0.289 15 I C 0.449 176.569 176.117 0.006 0.000 1.115 15 I CA 0.717 62.018 61.300 0.003 0.000 1.045 15 I CB 1.398 39.399 38.000 0.003 0.000 1.238 15 I HN 0.875 nan 8.210 nan 0.000 0.424 16 G N 6.245 115.052 108.800 0.011 0.000 2.582 16 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.288 16 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.288 16 G C 0.009 174.924 174.900 0.025 0.000 1.247 16 G CA 0.642 45.755 45.100 0.021 0.000 0.972 16 G HN 1.158 nan 8.290 nan 0.000 0.557 17 D N 0.377 120.799 120.400 0.038 0.000 2.894 17 D HA 0.456 5.096 4.640 -0.000 0.000 0.248 17 D C 0.650 176.933 176.300 -0.028 0.000 1.291 17 D CA 0.689 54.711 54.000 0.036 0.000 0.840 17 D CB -0.184 40.699 40.800 0.139 0.000 1.044 17 D HN 1.080 nan 8.370 nan 0.000 0.484 18 S N -1.370 114.316 115.700 -0.024 0.000 2.618 18 S HA 0.682 5.152 4.470 -0.000 0.000 0.277 18 S C -1.093 173.491 174.600 -0.026 0.000 1.138 18 S CA -0.778 57.400 58.200 -0.038 0.000 0.844 18 S CB 2.042 65.229 63.200 -0.022 0.000 1.127 18 S HN -0.050 nan 8.310 nan 0.000 0.474 19 V N 2.254 122.153 119.914 -0.024 0.000 2.448 19 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 19 V C -0.716 175.378 176.094 0.001 0.000 1.025 19 V CA -0.687 61.606 62.300 -0.012 0.000 0.859 19 V CB 1.325 33.140 31.823 -0.014 0.000 0.988 19 V HN 0.843 nan 8.190 nan 0.000 0.431 20 L N 5.241 126.468 121.223 0.005 0.000 2.282 20 L HA 0.565 4.905 4.340 -0.000 0.000 0.288 20 L C -0.480 176.403 176.870 0.021 0.000 1.033 20 L CA -0.788 54.060 54.840 0.013 0.000 0.807 20 L CB 1.817 43.883 42.059 0.011 0.000 1.209 20 L HN 0.336 nan 8.230 nan 0.000 0.423 21 V N 2.199 122.135 119.914 0.035 0.000 2.334 21 V HA 0.105 4.225 4.120 -0.000 0.000 0.267 21 V C 1.139 177.266 176.094 0.055 0.000 1.040 21 V CA -0.057 62.271 62.300 0.046 0.000 0.866 21 V CB 0.950 32.813 31.823 0.066 0.000 1.019 21 V HN 0.968 nan 8.190 nan 0.000 0.468 22 T N -0.492 114.087 114.554 0.041 0.000 3.037 22 T HA 0.032 4.382 4.350 -0.000 0.000 0.251 22 T C 0.653 175.378 174.700 0.042 0.000 1.079 22 T CA -0.036 62.089 62.100 0.042 0.000 1.067 22 T CB 0.102 68.987 68.868 0.027 0.000 0.948 22 T HN 0.571 nan 8.240 nan 0.000 0.496 23 D N 1.524 121.946 120.400 0.037 0.000 2.401 23 D HA 0.061 4.701 4.640 -0.000 0.000 0.254 23 D C 1.240 177.563 176.300 0.038 0.000 1.192 23 D CA -0.074 53.943 54.000 0.029 0.000 0.885 23 D CB 1.687 42.500 40.800 0.021 0.000 1.147 23 D HN -0.021 nan 8.370 nan 0.000 0.478 24 V N 4.890 124.817 119.914 0.022 0.000 2.358 24 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 24 V C 2.271 178.353 176.094 -0.020 0.000 1.047 24 V CA 1.390 63.695 62.300 0.008 0.000 1.035 24 V CB -0.306 31.505 31.823 -0.020 0.000 0.658 24 V HN 0.611 nan 8.190 nan 0.000 0.452 25 E N -0.015 120.174 120.200 -0.018 0.000 2.072 25 E HA -0.250 4.100 4.350 -0.000 0.000 0.191 25 E C 2.171 178.773 176.600 0.004 0.000 0.985 25 E CA 1.186 57.572 56.400 -0.024 0.000 0.801 25 E CB -0.283 29.406 29.700 -0.019 0.000 0.750 25 E HN 0.688 nan 8.360 nan 0.000 0.452 26 Q N 0.748 120.563 119.800 0.024 0.000 2.079 26 Q HA -0.064 4.276 4.340 -0.000 0.000 0.200 26 Q C 2.280 178.334 176.000 0.090 0.000 0.974 26 Q CA 1.456 57.285 55.803 0.044 0.000 0.840 26 Q CB -0.256 28.504 28.738 0.037 0.000 0.898 26 Q HN 0.270 nan 8.270 nan 0.000 0.430 27 A N 1.438 124.329 122.820 0.117 0.000 1.865 27 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 27 A C 2.025 179.801 177.584 0.320 0.000 1.191 27 A CA 1.688 53.865 52.037 0.232 0.000 0.623 27 A CB -0.535 18.640 19.000 0.291 0.000 0.826 27 A HN 0.218 nan 8.150 nan 0.000 0.444 28 R N -0.760 119.807 120.500 0.111 0.000 2.091 28 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 28 R C 2.664 179.036 176.300 0.120 0.000 1.136 28 R CA 1.542 57.633 56.100 -0.015 0.000 0.959 28 R CB -0.406 29.743 30.300 -0.252 0.000 0.856 28 R HN 0.570 nan 8.270 nan 0.000 0.437 29 S N 0.527 116.279 115.700 0.086 0.000 2.368 29 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 29 S C 1.902 176.572 174.600 0.116 0.000 1.029 29 S CA 0.875 59.118 58.200 0.072 0.000 0.988 29 S CB -0.074 63.151 63.200 0.042 0.000 0.838 29 S HN 0.201 nan 8.310 nan 0.000 0.462 30 L N -0.309 121.015 121.223 0.169 0.000 2.017 30 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 30 L C 2.416 179.468 176.870 0.304 0.000 1.073 30 L CA 1.831 56.807 54.840 0.226 0.000 0.745 30 L CB -0.654 41.533 42.059 0.214 0.000 0.894 30 L HN 0.406 nan 8.230 nan 0.000 0.432 31 Y N -0.001 120.423 120.300 0.207 0.000 2.242 31 Y HA -0.224 4.326 4.550 -0.000 0.000 0.291 31 Y C 2.769 178.625 175.900 -0.073 0.000 1.137 31 Y CA 1.610 59.806 58.100 0.160 0.000 1.181 31 Y CB -0.049 38.598 38.460 0.312 0.000 0.989 31 Y HN 0.051 nan 8.280 nan 0.000 0.527 32 S N -1.479 114.226 115.700 0.008 0.000 2.387 32 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 32 S C 0.905 175.322 174.600 -0.306 0.000 1.026 32 S CA 1.071 59.156 58.200 -0.192 0.000 0.972 32 S CB -0.408 62.771 63.200 -0.034 0.000 0.814 32 S HN 0.403 nan 8.310 nan 0.000 0.477 33 C N 2.022 121.241 119.300 -0.135 0.000 2.494 33 C HA 0.666 5.126 4.460 -0.000 0.000 0.424 33 C C 1.452 176.450 174.990 0.012 0.000 1.188 33 C CA -0.414 58.568 59.018 -0.061 0.000 1.620 33 C CB -0.985 26.772 27.740 0.029 0.000 1.706 33 C HN 0.722 nan 8.230 nan 0.000 0.543 34 G N 0.169 108.853 108.800 -0.194 0.000 2.227 34 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.168 34 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.168 34 G C 0.079 174.784 174.900 -0.324 0.000 1.006 34 G CA -0.359 44.643 45.100 -0.165 0.000 0.684 34 G HN 0.537 nan 8.290 nan 0.000 0.489 35 Y N -1.706 118.389 120.300 -0.343 0.000 3.125 35 Y HA -0.219 4.331 4.550 -0.000 0.000 0.200 35 Y C 0.525 176.242 175.900 -0.305 0.000 1.373 35 Y CA 0.419 58.203 58.100 -0.526 0.000 1.180 35 Y CB -2.648 35.496 38.460 -0.526 0.000 1.381 35 Y HN 0.523 nan 8.280 nan 0.000 0.501 36 Y N 0.455 120.819 120.300 0.107 0.000 2.299 36 Y HA 0.539 5.089 4.550 -0.000 0.000 0.326 36 Y C 1.234 177.298 175.900 0.273 0.000 1.164 36 Y CA 0.134 58.360 58.100 0.210 0.000 1.234 36 Y CB 1.174 39.751 38.460 0.195 0.000 1.219 36 Y HN 0.516 nan 8.280 nan 0.000 0.497 37 G N 2.231 111.261 108.800 0.384 0.000 2.796 37 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.571 37 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.571 37 G C -1.319 173.698 174.900 0.194 0.000 1.370 37 G CA -0.759 44.493 45.100 0.252 0.000 0.856 37 G HN 0.709 nan 8.290 nan 0.000 0.538 38 Q N -0.059 119.762 119.800 0.035 0.000 2.290 38 Q HA 0.647 4.987 4.340 -0.000 0.000 0.269 38 Q C -2.702 173.158 176.000 -0.233 0.000 1.016 38 Q CA -1.747 54.005 55.803 -0.085 0.000 0.754 38 Q CB 2.311 31.032 28.738 -0.028 0.000 1.247 38 Q HN 0.454 nan 8.270 nan 0.000 0.451 39 P HA 0.096 nan 4.420 nan 0.000 0.271 39 P C 0.013 177.147 177.300 -0.277 0.000 1.216 39 P CA 0.095 62.852 63.100 -0.571 0.000 0.771 39 P CB 0.720 31.751 31.700 -1.115 0.000 0.864 40 L N 2.102 123.231 121.223 -0.156 0.000 2.492 40 L HA -0.034 4.306 4.340 -0.000 0.000 0.223 40 L C 1.482 178.315 176.870 -0.063 0.000 1.132 40 L CA 1.002 55.791 54.840 -0.084 0.000 0.850 40 L CB -0.389 41.645 42.059 -0.043 0.000 0.966 40 L HN 0.453 nan 8.230 nan 0.000 0.454 41 D N -0.963 119.401 120.400 -0.061 0.000 2.366 41 D HA 0.024 4.664 4.640 -0.000 0.000 0.205 41 D C 0.503 176.786 176.300 -0.029 0.000 1.022 41 D CA 0.380 54.368 54.000 -0.020 0.000 0.868 41 D CB 0.507 41.323 40.800 0.027 0.000 0.953 41 D HN 0.064 nan 8.370 nan 0.000 0.514 42 V N 1.056 120.922 119.914 -0.080 0.000 2.612 42 V HA 0.143 4.263 4.120 -0.000 0.000 0.301 42 V C 0.897 176.916 176.094 -0.125 0.000 1.059 42 V CA -0.791 61.465 62.300 -0.073 0.000 0.886 42 V CB 2.200 34.001 31.823 -0.038 0.000 1.007 42 V HN -0.068 nan 8.190 nan 0.000 0.426 43 E N 3.194 123.348 120.200 -0.077 0.000 2.028 43 E HA -0.018 4.332 4.350 -0.000 0.000 0.190 43 E C 0.185 176.744 176.600 -0.068 0.000 0.984 43 E CA 1.019 57.376 56.400 -0.072 0.000 0.800 43 E CB 0.324 29.999 29.700 -0.041 0.000 0.758 43 E HN 0.648 nan 8.360 nan 0.000 0.448 44 K N 1.924 122.301 120.400 -0.037 0.000 2.575 44 K HA 0.314 4.634 4.320 -0.000 0.000 0.236 44 K C -2.490 174.120 176.600 0.018 0.000 0.976 44 K CA -1.715 54.570 56.287 -0.003 0.000 0.985 44 K CB 1.838 34.355 32.500 0.028 0.000 1.198 44 K HN 0.066 nan 8.250 nan 0.000 0.464 45 P HA 0.060 nan 4.420 nan 0.000 0.271 45 P C -0.643 176.748 177.300 0.151 0.000 1.233 45 P CA -0.459 62.693 63.100 0.086 0.000 0.789 45 P CB 0.614 32.384 31.700 0.116 0.000 0.951 46 R N 1.130 121.717 120.500 0.145 0.000 2.235 46 R HA 0.429 4.769 4.340 -0.000 0.000 0.338 46 R C 1.445 177.849 176.300 0.174 0.000 1.087 46 R CA 0.232 56.416 56.100 0.139 0.000 0.948 46 R CB -0.572 29.782 30.300 0.091 0.000 1.099 46 R HN 0.906 nan 8.270 nan 0.000 0.483 47 G N 2.895 111.837 108.800 0.236 0.000 2.620 47 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.315 47 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.315 47 G C 0.547 175.636 174.900 0.316 0.000 1.179 47 G CA 0.619 45.867 45.100 0.247 0.000 0.971 47 G HN 0.655 nan 8.290 nan 0.000 0.544 48 A N 0.739 123.653 122.820 0.156 0.000 2.390 48 A HA 0.490 4.810 4.320 -0.000 0.000 0.232 48 A C 0.893 178.354 177.584 -0.206 0.000 1.233 48 A CA 1.280 53.331 52.037 0.024 0.000 0.907 48 A CB 0.048 19.012 19.000 -0.061 0.000 0.967 48 A HN 1.154 nan 8.150 nan 0.000 0.512 49 D N 0.795 121.186 120.400 -0.014 0.000 2.545 49 D HA 0.354 4.994 4.640 -0.000 0.000 0.227 49 D C -0.249 176.085 176.300 0.057 0.000 1.150 49 D CA -0.190 53.786 54.000 -0.040 0.000 1.046 49 D CB -1.082 39.730 40.800 0.019 0.000 1.098 49 D HN 0.412 nan 8.370 nan 0.000 0.502 50 F N -1.667 118.266 119.950 -0.027 0.000 2.685 50 F HA 0.569 5.096 4.527 -0.000 0.000 0.315 50 F C 0.501 176.283 175.800 -0.030 0.000 1.126 50 F CA -1.092 56.882 58.000 -0.044 0.000 0.950 50 F CB 1.141 40.086 39.000 -0.091 0.000 1.360 50 F HN -0.231 nan 8.300 nan 0.000 0.469 51 E N 0.844 121.194 120.200 0.251 0.000 2.340 51 E HA 0.373 4.723 4.350 -0.000 0.000 0.198 51 E C 1.122 177.873 176.600 0.252 0.000 0.961 51 E CA 0.837 57.324 56.400 0.144 0.000 0.905 51 E CB 0.230 29.979 29.700 0.081 0.000 0.884 51 E HN 1.123 nan 8.360 nan 0.000 0.491 52 G N 1.900 110.908 108.800 0.346 0.000 2.568 52 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.222 52 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.222 52 G C -2.509 172.441 174.900 0.083 0.000 1.321 52 G CA -0.547 44.672 45.100 0.198 0.000 0.893 52 G HN 0.077 nan 8.290 nan 0.000 0.569 53 P HA 0.462 nan 4.420 nan 0.000 0.271 53 P C -0.102 177.216 177.300 0.029 0.000 1.233 53 P CA -0.526 62.611 63.100 0.062 0.000 0.789 53 P CB 0.514 32.235 31.700 0.036 0.000 0.951 54 L N 1.866 123.123 121.223 0.057 0.000 2.281 54 L HA 0.318 4.658 4.340 -0.000 0.000 0.285 54 L C 0.416 177.295 176.870 0.015 0.000 1.074 54 L CA -0.226 54.620 54.840 0.010 0.000 0.817 54 L CB 0.089 42.208 42.059 0.100 0.000 1.168 54 L HN 0.225 nan 8.230 nan 0.000 0.434 55 R N 5.380 125.873 120.500 -0.011 0.000 2.221 55 R HA 0.541 4.881 4.340 -0.000 0.000 0.327 55 R C -1.392 174.922 176.300 0.024 0.000 1.033 55 R CA -0.501 55.600 56.100 0.002 0.000 0.887 55 R CB 0.504 30.797 30.300 -0.013 0.000 1.057 55 R HN 0.727 nan 8.270 nan 0.000 0.455 56 L N 3.676 124.915 121.223 0.026 0.000 2.322 56 L HA 0.357 4.697 4.340 -0.000 0.000 0.279 56 L C 0.502 177.360 176.870 -0.021 0.000 1.036 56 L CA -0.730 54.130 54.840 0.033 0.000 0.807 56 L CB 1.846 43.929 42.059 0.041 0.000 1.226 56 L HN 0.794 nan 8.230 nan 0.000 0.433 57 S N 1.617 117.290 115.700 -0.046 0.000 2.600 57 S HA 0.135 4.605 4.470 -0.000 0.000 0.265 57 S C 0.845 175.331 174.600 -0.191 0.000 1.325 57 S CA -0.641 57.471 58.200 -0.146 0.000 1.002 57 S CB 1.039 64.130 63.200 -0.181 0.000 0.921 57 S HN 0.569 nan 8.310 nan 0.000 0.554 58 L N 1.235 122.271 121.223 -0.312 0.000 2.046 58 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 58 L C 2.156 178.876 176.870 -0.250 0.000 1.077 58 L CA 1.526 56.201 54.840 -0.275 0.000 0.747 58 L CB -0.891 40.959 42.059 -0.348 0.000 0.896 58 L HN 0.873 nan 8.230 nan 0.000 0.432 59 I N -0.699 119.680 120.570 -0.319 0.000 2.163 59 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 59 I C 2.389 178.392 176.117 -0.191 0.000 1.085 59 I CA 1.599 62.788 61.300 -0.183 0.000 1.347 59 I CB -0.394 37.480 38.000 -0.210 0.000 1.044 59 I HN 0.333 nan 8.210 nan 0.000 0.408 60 E N 0.324 120.360 120.200 -0.273 0.000 2.106 60 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 60 E C 2.339 178.980 176.600 0.068 0.000 0.984 60 E CA 1.430 57.778 56.400 -0.088 0.000 0.806 60 E CB 0.030 29.761 29.700 0.052 0.000 0.750 60 E HN 0.395 nan 8.360 nan 0.000 0.458 61 S N 1.072 116.764 115.700 -0.012 0.000 2.368 61 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 61 S C 1.908 176.505 174.600 -0.004 0.000 1.029 61 S CA 0.623 58.816 58.200 -0.012 0.000 0.988 61 S CB -0.234 62.940 63.200 -0.044 0.000 0.838 61 S HN 0.153 nan 8.310 nan 0.000 0.462 62 L N 1.036 122.239 121.223 -0.033 0.000 2.013 62 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 62 L C 2.036 178.972 176.870 0.110 0.000 1.073 62 L CA 1.861 56.669 54.840 -0.052 0.000 0.753 62 L CB -1.065 40.814 42.059 -0.299 0.000 0.890 62 L HN 0.337 nan 8.230 nan 0.000 0.432 63 Y N -0.357 120.057 120.300 0.189 0.000 2.128 63 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 63 Y C 2.289 178.268 175.900 0.132 0.000 1.154 63 Y CA 2.206 60.487 58.100 0.302 0.000 1.149 63 Y CB -0.344 38.400 38.460 0.473 0.000 0.976 63 Y HN 0.220 nan 8.280 nan 0.000 0.505 64 L N -0.747 120.500 121.223 0.040 0.000 2.109 64 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 64 L C 2.750 179.539 176.870 -0.135 0.000 1.086 64 L CA 0.948 55.703 54.840 -0.142 0.000 0.760 64 L CB -0.920 41.045 42.059 -0.157 0.000 0.910 64 L HN 0.301 nan 8.230 nan 0.000 0.437 65 A N -0.069 122.705 122.820 -0.076 0.000 1.877 65 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 65 A C 2.300 179.838 177.584 -0.076 0.000 1.186 65 A CA 1.962 53.959 52.037 -0.066 0.000 0.620 65 A CB -0.555 18.418 19.000 -0.045 0.000 0.822 65 A HN 0.480 nan 8.150 nan 0.000 0.443 66 E N -0.565 119.589 120.200 -0.077 0.000 2.150 66 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 66 E C 1.077 177.602 176.600 -0.124 0.000 0.985 66 E CA 0.998 57.356 56.400 -0.069 0.000 0.814 66 E CB -0.005 29.693 29.700 -0.005 0.000 0.752 66 E HN 0.251 nan 8.360 nan 0.000 0.466 67 K N -0.395 119.871 120.400 -0.224 0.000 2.487 67 K HA 0.049 4.369 4.320 -0.000 0.000 0.192 67 K C 1.086 177.606 176.600 -0.133 0.000 1.027 67 K CA 0.766 56.918 56.287 -0.226 0.000 1.054 67 K CB 0.226 32.507 32.500 -0.365 0.000 0.824 67 K HN 0.335 nan 8.250 nan 0.000 0.510 68 G N 0.469 109.205 108.800 -0.106 0.000 2.143 68 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.249 68 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.249 68 G C 0.849 175.707 174.900 -0.070 0.000 0.981 68 G CA 0.454 45.511 45.100 -0.071 0.000 0.665 68 G HN 0.171 nan 8.290 nan 0.000 0.528 69 V N -0.755 119.103 119.914 -0.094 0.000 2.825 69 V HA 0.387 4.507 4.120 -0.000 0.000 0.246 69 V C 1.108 177.159 176.094 -0.071 0.000 1.068 69 V CA 1.599 63.847 62.300 -0.087 0.000 1.088 69 V CB 0.289 32.034 31.823 -0.129 0.000 0.733 69 V HN 0.447 nan 8.190 nan 0.000 0.468 70 L N 0.632 121.811 121.223 -0.074 0.000 2.346 70 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 70 L C -0.524 176.322 176.870 -0.040 0.000 1.006 70 L CA -0.086 54.722 54.840 -0.053 0.000 0.817 70 L CB 1.745 43.769 42.059 -0.058 0.000 1.272 70 L HN 0.138 nan 8.230 nan 0.000 0.421 71 E N 4.117 124.300 120.200 -0.028 0.000 2.176 71 E HA 0.512 4.862 4.350 -0.000 0.000 0.267 71 E C -1.342 175.247 176.600 -0.018 0.000 0.893 71 E CA -0.784 55.602 56.400 -0.022 0.000 0.761 71 E CB 2.390 32.079 29.700 -0.018 0.000 1.133 71 E HN 0.388 nan 8.360 nan 0.000 0.409 72 V N 1.967 121.870 119.914 -0.019 0.000 2.483 72 V HA 0.694 4.814 4.120 -0.000 0.000 0.295 72 V C -0.076 176.011 176.094 -0.012 0.000 1.035 72 V CA -0.573 61.718 62.300 -0.016 0.000 0.896 72 V CB 1.487 33.298 31.823 -0.020 0.000 0.986 72 V HN 0.789 nan 8.190 nan 0.000 0.447 73 A N 4.388 127.203 122.820 -0.009 0.000 2.384 73 A HA 0.776 5.096 4.320 -0.000 0.000 0.312 73 A C -0.338 177.243 177.584 -0.006 0.000 1.113 73 A CA -0.900 51.133 52.037 -0.007 0.000 0.779 73 A CB 1.351 20.348 19.000 -0.005 0.000 1.307 73 A HN 0.761 nan 8.150 nan 0.000 0.436 74 K N 0.595 120.993 120.400 -0.005 0.000 2.102 74 K HA 0.273 4.593 4.320 -0.000 0.000 0.244 74 K C -1.820 174.779 176.600 -0.001 0.000 1.021 74 K CA -1.500 54.785 56.287 -0.003 0.000 0.913 74 K CB 0.355 32.853 32.500 -0.003 0.000 1.062 74 K HN 0.276 nan 8.250 nan 0.000 0.485 75 P HA -0.175 nan 4.420 nan 0.000 0.219 75 P C 0.335 177.635 177.300 0.000 0.000 1.146 75 P CA 1.302 64.402 63.100 0.001 0.000 0.808 75 P CB 0.071 31.772 31.700 0.001 0.000 0.779 76 D N -1.746 118.654 120.400 -0.000 0.000 2.363 76 D HA 0.033 4.673 4.640 -0.000 0.000 0.226 76 D C 1.442 177.741 176.300 -0.001 0.000 1.020 76 D CA 0.790 54.790 54.000 -0.000 0.000 0.892 76 D CB -0.925 39.875 40.800 -0.000 0.000 0.900 76 D HN 0.217 nan 8.370 nan 0.000 0.531 77 G N 0.046 108.845 108.800 -0.001 0.000 2.195 77 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 77 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 77 G C 0.429 175.327 174.900 -0.003 0.000 0.984 77 G CA 0.420 45.519 45.100 -0.002 0.000 0.633 77 G HN 0.812 nan 8.290 nan 0.000 0.525 78 S N 0.287 115.986 115.700 -0.003 0.000 2.600 78 S HA 0.626 5.096 4.470 -0.000 0.000 0.265 78 S C 0.715 175.312 174.600 -0.005 0.000 1.325 78 S CA 0.538 58.736 58.200 -0.004 0.000 1.002 78 S CB 1.565 64.763 63.200 -0.003 0.000 0.921 78 S HN 1.888 nan 8.310 nan 0.000 0.554 79 S N 0.527 116.224 115.700 -0.006 0.000 2.548 79 S HA 0.427 4.897 4.470 -0.000 0.000 0.277 79 S C -0.317 174.277 174.600 -0.009 0.000 1.315 79 S CA -0.871 57.324 58.200 -0.008 0.000 1.050 79 S CB 0.279 63.475 63.200 -0.008 0.000 0.918 79 S HN 0.688 nan 8.310 nan 0.000 0.497 80 V N 3.657 123.564 119.914 -0.012 0.000 2.347 80 V HA 0.604 4.724 4.120 -0.000 0.000 0.280 80 V C 1.132 177.215 176.094 -0.017 0.000 1.021 80 V CA -0.343 61.949 62.300 -0.014 0.000 0.847 80 V CB 0.830 32.644 31.823 -0.016 0.000 0.990 80 V HN 1.126 nan 8.190 nan 0.000 0.444 81 G N 2.947 111.737 108.800 -0.017 0.000 2.562 81 G HA2 0.390 4.350 3.960 -0.000 0.000 0.275 81 G HA3 0.390 4.350 3.960 -0.000 0.000 0.275 81 G C 1.072 175.957 174.900 -0.025 0.000 1.196 81 G CA -0.349 44.740 45.100 -0.018 0.000 0.908 81 G HN 0.463 nan 8.290 nan 0.000 0.524 82 V N 0.469 120.368 119.914 -0.025 0.000 2.332 82 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 82 V C 2.737 178.811 176.094 -0.034 0.000 1.055 82 V CA 2.061 64.342 62.300 -0.031 0.000 1.038 82 V CB -0.386 31.423 31.823 -0.024 0.000 0.651 82 V HN 0.629 nan 8.190 nan 0.000 0.450 83 E N -0.147 120.039 120.200 -0.022 0.000 2.204 83 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 83 E C 1.925 178.511 176.600 -0.023 0.000 0.989 83 E CA 0.989 57.378 56.400 -0.019 0.000 0.824 83 E CB -0.371 29.324 29.700 -0.009 0.000 0.756 83 E HN 0.636 nan 8.360 nan 0.000 0.477 84 D N 0.489 120.876 120.400 -0.023 0.000 2.117 84 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 84 D C 2.225 178.507 176.300 -0.031 0.000 0.982 84 D CA 0.541 54.528 54.000 -0.021 0.000 0.828 84 D CB -0.186 40.604 40.800 -0.017 0.000 0.967 84 D HN 0.181 nan 8.370 nan 0.000 0.464 85 L N 0.449 121.645 121.223 -0.044 0.000 2.046 85 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 85 L C 2.664 179.478 176.870 -0.094 0.000 1.077 85 L CA 0.945 55.744 54.840 -0.068 0.000 0.747 85 L CB -0.325 41.686 42.059 -0.081 0.000 0.896 85 L HN -0.057 nan 8.230 nan 0.000 0.432 86 R N -0.283 120.159 120.500 -0.097 0.000 2.091 86 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 86 R C 2.273 178.536 176.300 -0.061 0.000 1.136 86 R CA 2.064 58.097 56.100 -0.112 0.000 0.959 86 R CB -0.292 29.964 30.300 -0.072 0.000 0.856 86 R HN 0.276 nan 8.270 nan 0.000 0.437 87 T N 0.448 114.982 114.554 -0.032 0.000 2.720 87 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 87 T C 1.756 176.456 174.700 -0.000 0.000 1.037 87 T CA 1.388 63.482 62.100 -0.010 0.000 1.144 87 T CB -0.275 68.589 68.868 -0.006 0.000 0.864 87 T HN 0.463 nan 8.240 nan 0.000 0.444 88 A N 0.703 123.521 122.820 -0.004 0.000 1.902 88 A HA -0.034 4.285 4.320 -0.000 0.000 0.217 88 A C 2.578 180.197 177.584 0.058 0.000 1.181 88 A CA 1.308 53.358 52.037 0.022 0.000 0.623 88 A CB -0.891 18.115 19.000 0.010 0.000 0.818 88 A HN 0.365 nan 8.150 nan 0.000 0.443 89 V N -0.027 119.897 119.914 0.018 0.000 2.323 89 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 89 V C 2.623 178.771 176.094 0.090 0.000 1.041 89 V CA 1.716 64.051 62.300 0.058 0.000 1.025 89 V CB -0.695 31.067 31.823 -0.102 0.000 0.656 89 V HN 0.430 nan 8.190 nan 0.000 0.451 90 R N 0.619 121.141 120.500 0.037 0.000 2.193 90 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 90 R C 2.179 178.506 176.300 0.045 0.000 1.110 90 R CA 1.207 57.337 56.100 0.050 0.000 0.988 90 R CB -1.121 29.199 30.300 0.032 0.000 0.871 90 R HN 0.563 nan 8.270 nan 0.000 0.458 91 G N 0.374 109.198 108.800 0.040 0.000 2.813 91 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.209 91 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.209 91 G C 0.489 175.398 174.900 0.014 0.000 1.150 91 G CA -0.214 44.901 45.100 0.025 0.000 0.785 91 G HN 0.162 nan 8.290 nan 0.000 0.535 92 N N 0.237 118.953 118.700 0.027 0.000 2.476 92 N HA 0.273 5.013 4.740 -0.000 0.000 0.257 92 N C -2.033 173.440 175.510 -0.062 0.000 0.970 92 N CA -1.712 51.305 53.050 -0.055 0.000 0.938 92 N CB 2.603 41.039 38.487 -0.085 0.000 1.144 92 N HN -0.223 nan 8.380 nan 0.000 0.500 93 P HA -0.118 nan 4.420 nan 0.000 0.215 93 P C 1.304 178.574 177.300 -0.050 0.000 1.153 93 P CA 1.189 64.262 63.100 -0.045 0.000 0.853 93 P CB 0.388 32.056 31.700 -0.054 0.000 0.788 94 R N -1.047 119.361 120.500 -0.153 0.000 2.062 94 R HA -0.116 4.224 4.340 -0.000 0.000 0.231 94 R C 2.000 178.323 176.300 0.039 0.000 1.136 94 R CA 1.585 57.605 56.100 -0.132 0.000 0.948 94 R CB -0.774 29.354 30.300 -0.287 0.000 0.845 94 R HN 0.021 nan 8.270 nan 0.000 0.430 95 F N 0.645 120.608 119.950 0.023 0.000 2.216 95 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 95 F C 2.729 178.596 175.800 0.112 0.000 1.085 95 F CA 1.160 59.193 58.000 0.055 0.000 1.326 95 F CB -1.227 37.791 39.000 0.029 0.000 1.027 95 F HN 0.098 nan 8.300 nan 0.000 0.497 96 S N 0.080 115.936 115.700 0.261 0.000 2.359 96 S HA -0.257 4.213 4.470 -0.000 0.000 0.224 96 S C 2.202 176.946 174.600 0.240 0.000 1.035 96 S CA 1.511 59.843 58.200 0.221 0.000 1.018 96 S CB -0.385 62.895 63.200 0.133 0.000 0.876 96 S HN 0.441 nan 8.310 nan 0.000 0.448 97 M N 0.627 120.336 119.600 0.180 0.000 2.067 97 M HA -0.070 4.410 4.480 -0.000 0.000 0.260 97 M C 1.898 178.336 176.300 0.230 0.000 1.069 97 M CA 1.628 57.023 55.300 0.159 0.000 1.117 97 M CB -0.306 32.349 32.600 0.091 0.000 1.334 97 M HN 0.355 nan 8.290 nan 0.000 0.407 98 L N -0.854 120.538 121.223 0.282 0.000 2.083 98 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 98 L C 2.583 179.754 176.870 0.501 0.000 1.083 98 L CA 1.388 56.487 54.840 0.433 0.000 0.752 98 L CB -1.076 41.179 42.059 0.327 0.000 0.899 98 L HN 0.393 nan 8.230 nan 0.000 0.433 99 Y N 1.358 121.829 120.300 0.285 0.000 2.128 99 Y HA -0.299 4.251 4.550 -0.000 0.000 0.284 99 Y C 2.326 178.372 175.900 0.243 0.000 1.154 99 Y CA 1.898 60.143 58.100 0.242 0.000 1.149 99 Y CB -0.554 38.005 38.460 0.165 0.000 0.976 99 Y HN 0.228 nan 8.280 nan 0.000 0.505 100 N N -0.223 118.546 118.700 0.116 0.000 2.149 100 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 100 N C 1.789 177.267 175.510 -0.054 0.000 1.019 100 N CA 1.551 54.597 53.050 -0.007 0.000 0.857 100 N CB -0.210 38.330 38.487 0.089 0.000 0.997 100 N HN 0.368 nan 8.380 nan 0.000 0.426 101 I N -0.215 120.372 120.570 0.028 0.000 2.233 101 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 101 I C 2.140 178.114 176.117 -0.237 0.000 1.093 101 I CA 0.804 62.078 61.300 -0.042 0.000 1.380 101 I CB -0.372 37.681 38.000 0.088 0.000 1.067 101 I HN 0.146 nan 8.210 nan 0.000 0.413 102 Y N 1.949 122.054 120.300 -0.324 0.000 2.040 102 Y HA -0.385 4.165 4.550 -0.000 0.000 0.275 102 Y C 2.897 178.539 175.900 -0.430 0.000 1.171 102 Y CA 2.167 60.023 58.100 -0.407 0.000 1.123 102 Y CB -0.268 38.129 38.460 -0.105 0.000 0.963 102 Y HN -0.032 nan 8.280 nan 0.000 0.493 103 R N 0.090 120.404 120.500 -0.311 0.000 2.091 103 R HA -0.219 4.121 4.340 -0.000 0.000 0.238 103 R C 1.990 178.171 176.300 -0.200 0.000 1.136 103 R CA 2.188 58.106 56.100 -0.302 0.000 0.959 103 R CB -0.632 29.464 30.300 -0.338 0.000 0.856 103 R HN 0.490 nan 8.270 nan 0.000 0.437 104 D N -0.150 120.157 120.400 -0.155 0.000 2.117 104 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 104 D C 1.984 178.254 176.300 -0.050 0.000 0.987 104 D CA 1.183 55.154 54.000 -0.048 0.000 0.829 104 D CB 0.052 40.864 40.800 0.019 0.000 0.961 104 D HN 0.269 nan 8.370 nan 0.000 0.460 105 L N -0.255 120.869 121.223 -0.165 0.000 2.072 105 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 105 L C 2.689 179.496 176.870 -0.104 0.000 1.079 105 L CA 0.643 55.396 54.840 -0.144 0.000 0.752 105 L CB -0.382 41.435 42.059 -0.403 0.000 0.906 105 L HN 0.006 nan 8.230 nan 0.000 0.436 106 R N 0.206 120.485 120.500 -0.368 0.000 2.096 106 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 106 R C 2.074 178.335 176.300 -0.064 0.000 1.127 106 R CA 1.020 56.919 56.100 -0.336 0.000 0.968 106 R CB -0.446 29.361 30.300 -0.822 0.000 0.861 106 R HN 0.370 nan 8.270 nan 0.000 0.440 107 E N 0.303 120.496 120.200 -0.011 0.000 2.204 107 E HA -0.101 4.249 4.350 -0.000 0.000 0.194 107 E C 1.707 178.322 176.600 0.025 0.000 0.989 107 E CA 0.567 57.015 56.400 0.081 0.000 0.824 107 E CB 0.041 29.802 29.700 0.101 0.000 0.756 107 E HN 0.151 nan 8.360 nan 0.000 0.477 108 R N -0.518 119.984 120.500 0.003 0.000 2.299 108 R HA 0.071 4.411 4.340 -0.000 0.000 0.197 108 R C 1.284 177.462 176.300 -0.203 0.000 0.971 108 R CA 0.698 56.773 56.100 -0.042 0.000 1.030 108 R CB 0.148 30.488 30.300 0.068 0.000 0.932 108 R HN 0.264 nan 8.270 nan 0.000 0.477 109 G N 0.496 109.203 108.800 -0.155 0.000 2.159 109 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 109 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 109 G C -0.005 174.724 174.900 -0.284 0.000 0.986 109 G CA -0.394 44.579 45.100 -0.212 0.000 0.651 109 G HN 0.196 nan 8.290 nan 0.000 0.523 110 F N -0.140 119.732 119.950 -0.129 0.000 2.378 110 F HA 0.584 5.111 4.527 -0.000 0.000 0.319 110 F C 1.015 176.722 175.800 -0.155 0.000 1.155 110 F CA -0.612 57.311 58.000 -0.129 0.000 1.157 110 F CB 1.264 40.153 39.000 -0.186 0.000 1.252 110 F HN -0.060 nan 8.300 nan 0.000 0.550 111 V N 3.024 123.016 119.914 0.130 0.000 2.350 111 V HA 0.317 4.437 4.120 -0.000 0.000 0.276 111 V C -0.528 175.581 176.094 0.025 0.000 1.028 111 V CA -0.641 61.661 62.300 0.002 0.000 0.860 111 V CB 1.157 32.994 31.823 0.023 0.000 0.990 111 V HN 0.443 nan 8.190 nan 0.000 0.453 112 V N 7.071 126.907 119.914 -0.129 0.000 2.370 112 V HA 0.643 4.763 4.120 -0.000 0.000 0.283 112 V C 0.114 176.310 176.094 0.171 0.000 1.023 112 V CA -0.731 61.514 62.300 -0.093 0.000 0.857 112 V CB 1.466 32.971 31.823 -0.528 0.000 0.985 112 V HN 0.764 nan 8.190 nan 0.000 0.443 113 R N 2.015 122.693 120.500 0.296 0.000 2.912 113 R HA 0.547 4.887 4.340 -0.000 0.000 0.262 113 R C -0.041 176.484 176.300 0.374 0.000 1.057 113 R CA -0.846 55.450 56.100 0.326 0.000 0.981 113 R CB 1.743 32.221 30.300 0.297 0.000 1.201 113 R HN 0.653 nan 8.270 nan 0.000 0.484 114 S N -0.414 115.456 115.700 0.284 0.000 2.558 114 S HA 0.063 4.533 4.470 -0.000 0.000 0.291 114 S C 1.066 175.799 174.600 0.222 0.000 1.306 114 S CA 0.372 58.693 58.200 0.201 0.000 1.056 114 S CB 0.285 63.565 63.200 0.134 0.000 0.836 114 S HN 0.680 nan 8.310 nan 0.000 0.504 115 G N 3.919 112.803 108.800 0.141 0.000 3.371 115 G HA2 0.140 4.100 3.960 -0.000 0.000 0.248 115 G HA3 0.140 4.100 3.960 -0.000 0.000 0.248 115 G C 0.956 175.960 174.900 0.174 0.000 1.161 115 G CA -0.056 45.162 45.100 0.196 0.000 0.796 115 G HN 0.696 nan 8.290 nan 0.000 0.539 116 L N 0.505 121.789 121.223 0.101 0.000 2.013 116 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 116 L C 2.583 179.452 176.870 -0.002 0.000 1.073 116 L CA 1.948 56.809 54.840 0.035 0.000 0.753 116 L CB -0.107 41.964 42.059 0.020 0.000 0.890 116 L HN 0.112 nan 8.230 nan 0.000 0.432 117 K N -1.611 118.757 120.400 -0.053 0.000 2.442 117 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 117 K C 1.135 177.480 176.600 -0.425 0.000 1.042 117 K CA 1.021 57.142 56.287 -0.278 0.000 0.958 117 K CB -0.058 32.205 32.500 -0.396 0.000 0.766 117 K HN 0.278 nan 8.250 nan 0.000 0.474 118 F N -0.714 119.239 119.950 0.006 0.000 2.678 118 F HA 0.263 4.790 4.527 -0.000 0.000 0.305 118 F C 1.198 176.994 175.800 -0.007 0.000 1.090 118 F CA -0.147 57.853 58.000 -0.000 0.000 1.272 118 F CB 0.911 39.907 39.000 -0.005 0.000 1.060 118 F HN 0.039 nan 8.300 nan 0.000 0.576 119 G N 1.253 110.114 108.800 0.101 0.000 2.198 119 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 119 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 119 G C 0.211 175.136 174.900 0.042 0.000 1.025 119 G CA 0.459 45.595 45.100 0.060 0.000 0.769 119 G HN 0.551 nan 8.290 nan 0.000 0.507 120 S N -2.052 113.648 115.700 -0.000 0.000 2.810 120 S HA 0.743 5.213 4.470 -0.000 0.000 0.315 120 S C 0.499 174.998 174.600 -0.168 0.000 1.138 120 S CA -0.017 58.083 58.200 -0.166 0.000 0.889 120 S CB 1.819 64.813 63.200 -0.342 0.000 1.236 120 S HN -0.114 nan 8.310 nan 0.000 0.548 121 D N -0.314 119.918 120.400 -0.279 0.000 2.183 121 D HA 0.277 4.917 4.640 -0.000 0.000 0.205 121 D C -0.420 175.521 176.300 -0.598 0.000 0.962 121 D CA 1.276 55.007 54.000 -0.449 0.000 0.849 121 D CB -0.058 40.414 40.800 -0.546 0.000 0.978 121 D HN 0.414 nan 8.370 nan 0.000 0.488 122 F N -0.385 119.543 119.950 -0.036 0.000 2.599 122 F HA 0.581 5.108 4.527 -0.000 0.000 0.311 122 F C -0.310 175.464 175.800 -0.043 0.000 1.076 122 F CA -1.456 56.547 58.000 0.005 0.000 0.937 122 F CB 1.777 40.778 39.000 0.001 0.000 1.282 122 F HN -0.323 nan 8.300 nan 0.000 0.460 123 A N 1.785 124.738 122.820 0.223 0.000 2.273 123 A HA 0.776 5.096 4.320 -0.000 0.000 0.315 123 A C -1.433 176.120 177.584 -0.052 0.000 1.256 123 A CA -0.638 51.377 52.037 -0.036 0.000 0.851 123 A CB 0.740 19.762 19.000 0.036 0.000 1.172 123 A HN 0.532 nan 8.150 nan 0.000 0.508 124 V N 3.553 123.312 119.914 -0.258 0.000 2.417 124 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 124 V C -0.966 175.005 176.094 -0.204 0.000 1.024 124 V CA -0.301 61.903 62.300 -0.160 0.000 0.861 124 V CB 0.813 32.471 31.823 -0.275 0.000 0.985 124 V HN 0.824 nan 8.190 nan 0.000 0.436 125 Y N 3.155 123.483 120.300 0.046 0.000 2.549 125 Y HA 0.522 5.072 4.550 -0.000 0.000 0.339 125 Y C 1.249 177.281 175.900 0.221 0.000 1.053 125 Y CA -1.006 57.139 58.100 0.074 0.000 1.105 125 Y CB 2.117 40.544 38.460 -0.055 0.000 1.258 125 Y HN 0.406 nan 8.280 nan 0.000 0.478 126 R N 0.606 121.308 120.500 0.337 0.000 2.210 126 R HA 0.171 4.511 4.340 -0.000 0.000 0.203 126 R C 0.434 176.794 176.300 0.099 0.000 1.010 126 R CA 0.949 57.175 56.100 0.211 0.000 1.008 126 R CB 0.222 30.619 30.300 0.162 0.000 0.923 126 R HN 0.673 nan 8.270 nan 0.000 0.469 127 L N -2.479 118.812 121.223 0.113 0.000 2.860 127 L HA 0.371 4.711 4.340 -0.000 0.000 0.251 127 L C 0.618 177.489 176.870 0.002 0.000 1.041 127 L CA 0.020 54.899 54.840 0.066 0.000 0.985 127 L CB 1.357 43.449 42.059 0.054 0.000 1.656 127 L HN 0.191 nan 8.230 nan 0.000 0.526 128 G N -0.286 108.424 108.800 -0.150 0.000 2.328 128 G HA2 0.268 4.228 3.960 -0.000 0.000 0.299 128 G HA3 0.268 4.228 3.960 -0.000 0.000 0.299 128 G C -3.224 171.122 174.900 -0.923 0.000 1.435 128 G CA -0.776 43.869 45.100 -0.760 0.000 0.865 128 G HN -0.338 nan 8.290 nan 0.000 0.601 129 P HA 0.359 nan 4.420 nan 0.000 0.267 129 P C 1.126 178.207 177.300 -0.365 0.000 1.205 129 P CA 1.742 64.298 63.100 -0.906 0.000 0.765 129 P CB 1.040 32.323 31.700 -0.695 0.000 0.828 130 G N 2.521 111.265 108.800 -0.095 0.000 2.199 130 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.254 130 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.254 130 G C 0.721 175.615 174.900 -0.010 0.000 0.982 130 G CA 0.318 45.406 45.100 -0.020 0.000 0.632 130 G HN 0.500 nan 8.290 nan 0.000 0.529 131 I N 0.241 120.790 120.570 -0.036 0.000 3.132 131 I HA 0.182 4.352 4.170 -0.000 0.000 0.255 131 I C 0.842 176.978 176.117 0.031 0.000 1.118 131 I CA 0.050 61.349 61.300 -0.002 0.000 1.463 131 I CB -0.366 37.623 38.000 -0.018 0.000 1.356 131 I HN -0.022 nan 8.210 nan 0.000 0.463 132 D N 1.891 122.333 120.400 0.071 0.000 2.449 132 D HA 0.112 4.752 4.640 -0.000 0.000 0.236 132 D C 1.080 177.405 176.300 0.041 0.000 1.149 132 D CA 0.475 54.516 54.000 0.069 0.000 0.878 132 D CB 1.012 41.889 40.800 0.129 0.000 1.198 132 D HN 0.224 nan 8.370 nan 0.000 0.446 133 A N 1.940 124.755 122.820 -0.008 0.000 1.908 133 A HA 0.240 4.560 4.320 -0.000 0.000 0.218 133 A C 0.863 178.429 177.584 -0.030 0.000 1.181 133 A CA 1.745 53.772 52.037 -0.016 0.000 0.627 133 A CB -0.157 18.821 19.000 -0.038 0.000 0.818 133 A HN 0.643 nan 8.150 nan 0.000 0.445 134 A N -1.304 121.450 122.820 -0.111 0.000 2.566 134 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 134 A C -3.102 174.227 177.584 -0.425 0.000 1.059 134 A CA -1.280 50.639 52.037 -0.198 0.000 0.691 134 A CB 0.881 19.765 19.000 -0.193 0.000 1.282 134 A HN 0.090 nan 8.150 nan 0.000 0.401 135 P HA 0.437 nan 4.420 nan 0.000 0.274 135 P C -0.765 176.110 177.300 -0.708 0.000 1.246 135 P CA -0.087 62.429 63.100 -0.972 0.000 0.795 135 P CB 0.328 31.198 31.700 -1.383 0.000 1.006 136 F N 0.542 120.202 119.950 -0.484 0.000 2.438 136 F HA 0.176 4.703 4.527 -0.000 0.000 0.356 136 F C 0.955 176.565 175.800 -0.317 0.000 1.099 136 F CA -0.409 57.398 58.000 -0.322 0.000 1.185 136 F CB 0.389 39.195 39.000 -0.324 0.000 1.115 136 F HN 0.012 nan 8.300 nan 0.000 0.526 137 I N 5.217 125.771 120.570 -0.026 0.000 2.312 137 I HA 0.231 4.401 4.170 -0.000 0.000 0.291 137 I C -0.210 175.967 176.117 0.099 0.000 1.031 137 I CA -0.640 60.631 61.300 -0.049 0.000 1.293 137 I CB 0.754 38.735 38.000 -0.032 0.000 1.403 137 I HN 0.149 nan 8.210 nan 0.000 0.484 138 V N 7.200 127.129 119.914 0.025 0.000 2.487 138 V HA 0.351 4.471 4.120 -0.000 0.000 0.298 138 V C -0.605 175.494 176.094 0.008 0.000 1.028 138 V CA -0.768 61.637 62.300 0.174 0.000 0.860 138 V CB 1.702 33.673 31.823 0.247 0.000 0.991 138 V HN 0.630 nan 8.190 nan 0.000 0.427 139 H N 2.463 121.694 119.070 0.268 0.000 2.476 139 H HA 0.745 5.301 4.556 -0.000 0.000 0.328 139 H C 0.246 175.520 175.328 -0.091 0.000 1.073 139 H CA -0.051 56.012 56.048 0.025 0.000 1.229 139 H CB 1.558 31.332 29.762 0.019 0.000 1.432 139 H HN 0.871 nan 8.280 nan 0.000 0.477 140 A N 3.546 126.263 122.820 -0.172 0.000 2.301 140 A HA 0.573 4.893 4.320 -0.000 0.000 0.298 140 A C -1.256 176.041 177.584 -0.479 0.000 1.185 140 A CA -0.306 51.643 52.037 -0.146 0.000 0.830 140 A CB 0.032 19.023 19.000 -0.014 0.000 1.112 140 A HN 0.646 nan 8.150 nan 0.000 0.508 141 Y N 0.190 120.477 120.300 -0.022 0.000 2.588 141 Y HA 0.543 5.093 4.550 -0.000 0.000 0.343 141 Y C 0.580 176.467 175.900 -0.022 0.000 1.065 141 Y CA -0.476 57.590 58.100 -0.055 0.000 1.038 141 Y CB 2.181 40.573 38.460 -0.113 0.000 1.297 141 Y HN 0.670 nan 8.280 nan 0.000 0.467 142 S N 2.982 118.783 115.700 0.168 0.000 2.585 142 S HA 0.315 4.785 4.470 -0.000 0.000 0.277 142 S C -1.744 172.908 174.600 0.087 0.000 1.241 142 S CA -1.743 56.517 58.200 0.098 0.000 1.041 142 S CB 0.899 64.141 63.200 0.069 0.000 0.987 142 S HN 0.505 nan 8.310 nan 0.000 0.512 143 P HA -0.008 nan 4.420 nan 0.000 0.230 143 P C 0.379 177.688 177.300 0.014 0.000 1.158 143 P CA 0.739 63.852 63.100 0.023 0.000 0.769 143 P CB 0.168 31.876 31.700 0.013 0.000 0.807 144 E N -0.157 120.057 120.200 0.024 0.000 2.478 144 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 144 E C 0.189 176.801 176.600 0.020 0.000 1.045 144 E CA 0.290 56.700 56.400 0.018 0.000 0.868 144 E CB -0.446 29.266 29.700 0.019 0.000 0.885 144 E HN 0.347 nan 8.360 nan 0.000 0.505 145 D N 1.734 122.155 120.400 0.035 0.000 2.424 145 D HA 0.073 4.713 4.640 -0.000 0.000 0.244 145 D C -0.144 176.155 176.300 -0.002 0.000 1.134 145 D CA 0.248 54.275 54.000 0.044 0.000 0.881 145 D CB 0.354 41.233 40.800 0.133 0.000 1.191 145 D HN -0.034 nan 8.370 nan 0.000 0.445 146 N N 0.888 119.591 118.700 0.005 0.000 2.430 146 N HA 0.519 5.259 4.740 -0.000 0.000 0.292 146 N C -0.361 175.143 175.510 -0.010 0.000 1.051 146 N CA -0.629 52.414 53.050 -0.011 0.000 0.917 146 N CB 1.490 39.977 38.487 -0.000 0.000 1.164 146 N HN 0.369 nan 8.380 nan 0.000 0.484 147 I N -2.589 117.962 120.570 -0.031 0.000 2.785 147 I HA 0.500 4.670 4.170 -0.000 0.000 0.302 147 I C -0.688 175.431 176.117 0.004 0.000 1.069 147 I CA -1.043 60.248 61.300 -0.014 0.000 1.045 147 I CB 1.946 39.911 38.000 -0.059 0.000 1.236 147 I HN 0.332 nan 8.210 nan 0.000 0.429 148 D N 4.520 124.932 120.400 0.020 0.000 2.382 148 D HA 0.204 4.844 4.640 -0.000 0.000 0.245 148 D C -1.802 174.520 176.300 0.037 0.000 1.120 148 D CA -1.397 52.618 54.000 0.025 0.000 0.890 148 D CB 2.063 42.879 40.800 0.026 0.000 1.201 148 D HN 0.356 nan 8.370 nan 0.000 0.433 149 P HA -0.150 nan 4.420 nan 0.000 0.218 149 P C 1.454 178.795 177.300 0.067 0.000 1.148 149 P CA 0.852 63.982 63.100 0.051 0.000 0.822 149 P CB 0.083 31.807 31.700 0.040 0.000 0.784 150 V N -2.178 117.769 119.914 0.055 0.000 2.913 150 V HA -0.181 3.939 4.120 -0.000 0.000 0.260 150 V C 1.716 177.849 176.094 0.066 0.000 1.098 150 V CA 1.517 63.851 62.300 0.057 0.000 1.121 150 V CB -1.459 30.388 31.823 0.040 0.000 0.714 150 V HN 0.132 nan 8.190 nan 0.000 0.487 151 E N 0.701 120.946 120.200 0.076 0.000 2.265 151 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 151 E C 2.061 178.752 176.600 0.152 0.000 0.996 151 E CA 1.610 58.066 56.400 0.094 0.000 0.832 151 E CB -0.281 29.476 29.700 0.095 0.000 0.756 151 E HN 0.682 nan 8.360 nan 0.000 0.491 152 I N 0.512 121.197 120.570 0.192 0.000 2.353 152 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 152 I C 2.220 178.435 176.117 0.164 0.000 1.119 152 I CA 0.655 62.110 61.300 0.258 0.000 1.417 152 I CB -0.064 38.052 38.000 0.194 0.000 1.078 152 I HN -0.033 nan 8.210 nan 0.000 0.421 153 V N 0.846 120.831 119.914 0.117 0.000 2.515 153 V HA -0.244 3.876 4.120 -0.000 0.000 0.250 153 V C 2.592 178.688 176.094 0.004 0.000 1.058 153 V CA 1.704 64.054 62.300 0.084 0.000 1.064 153 V CB -0.851 31.017 31.823 0.076 0.000 0.675 153 V HN 0.421 nan 8.190 nan 0.000 0.461 154 R N 0.552 121.050 120.500 -0.003 0.000 2.081 154 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 154 R C 2.331 178.561 176.300 -0.116 0.000 1.131 154 R CA 1.665 57.744 56.100 -0.035 0.000 0.960 154 R CB -0.441 29.858 30.300 -0.002 0.000 0.856 154 R HN 0.465 nan 8.270 nan 0.000 0.436 155 A N 0.371 123.059 122.820 -0.220 0.000 1.908 155 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 155 A C 2.372 179.401 177.584 -0.926 0.000 1.181 155 A CA 1.804 53.489 52.037 -0.586 0.000 0.627 155 A CB -1.318 17.244 19.000 -0.730 0.000 0.818 155 A HN 0.598 nan 8.150 nan 0.000 0.445 156 G N -0.978 107.371 108.800 -0.753 0.000 2.442 156 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 156 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 156 G C 1.708 176.636 174.900 0.047 0.000 1.141 156 G CA 1.245 46.169 45.100 -0.293 0.000 0.763 156 G HN 0.455 nan 8.290 nan 0.000 0.554 157 R N 0.071 120.555 120.500 -0.026 0.000 2.115 157 R HA 0.226 4.566 4.340 -0.000 0.000 0.226 157 R C 2.553 178.867 176.300 0.023 0.000 1.100 157 R CA 0.604 56.692 56.100 -0.020 0.000 0.980 157 R CB -0.687 29.554 30.300 -0.098 0.000 0.875 157 R HN 0.409 nan 8.270 nan 0.000 0.445 158 L N -0.620 120.598 121.223 -0.009 0.000 2.131 158 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 158 L C 1.614 178.537 176.870 0.088 0.000 1.092 158 L CA 1.335 56.204 54.840 0.048 0.000 0.759 158 L CB -0.152 41.959 42.059 0.086 0.000 0.903 158 L HN 0.084 nan 8.230 nan 0.000 0.435 159 S N -2.504 113.227 115.700 0.051 0.000 2.556 159 S HA -0.008 4.462 4.470 -0.000 0.000 0.216 159 S C 1.456 176.106 174.600 0.082 0.000 0.970 159 S CA -0.172 58.087 58.200 0.097 0.000 0.912 159 S CB -0.098 63.198 63.200 0.160 0.000 0.790 159 S HN 0.401 nan 8.310 nan 0.000 0.504 160 H N 1.646 120.717 119.070 0.002 0.000 2.422 160 H HA -0.052 4.504 4.556 -0.000 0.000 0.298 160 H C 2.273 177.592 175.328 -0.014 0.000 1.098 160 H CA 1.784 57.814 56.048 -0.030 0.000 1.315 160 H CB 0.141 29.848 29.762 -0.091 0.000 1.382 160 H HN 0.437 nan 8.280 nan 0.000 0.523 161 S N -1.101 114.665 115.700 0.111 0.000 2.593 161 S HA 0.049 4.518 4.470 -0.000 0.000 0.217 161 S C 1.533 176.173 174.600 0.066 0.000 0.966 161 S CA 0.498 58.744 58.200 0.076 0.000 0.914 161 S CB 0.156 63.401 63.200 0.075 0.000 0.776 161 S HN 0.126 nan 8.310 nan 0.000 0.523 162 V N 0.173 120.123 119.914 0.060 0.000 2.939 162 V HA 0.487 4.607 4.120 -0.000 0.000 0.228 162 V C 0.911 176.992 176.094 -0.021 0.000 1.162 162 V CA 0.103 62.431 62.300 0.047 0.000 1.222 162 V CB -0.071 31.786 31.823 0.056 0.000 1.053 162 V HN 0.344 nan 8.190 nan 0.000 0.504 163 R N 0.941 121.423 120.500 -0.030 0.000 2.604 163 R HA 0.291 4.631 4.340 -0.000 0.000 0.270 163 R C -0.881 175.420 176.300 0.002 0.000 1.052 163 R CA -0.502 55.577 56.100 -0.035 0.000 0.902 163 R CB 2.056 32.312 30.300 -0.075 0.000 1.233 163 R HN 0.453 nan 8.270 nan 0.000 0.455 164 K N 2.102 122.488 120.400 -0.025 0.000 3.322 164 K HA 0.090 4.410 4.320 -0.000 0.000 0.291 164 K C -0.104 176.596 176.600 0.167 0.000 1.131 164 K CA 0.102 56.383 56.287 -0.009 0.000 1.185 164 K CB -0.076 32.285 32.500 -0.232 0.000 1.338 164 K HN 0.199 nan 8.250 nan 0.000 0.380 165 K N 2.005 122.513 120.400 0.179 0.000 2.701 165 K HA 0.189 4.509 4.320 -0.000 0.000 0.212 165 K C -1.288 175.415 176.600 0.171 0.000 1.035 165 K CA -0.824 55.534 56.287 0.119 0.000 1.048 165 K CB 0.355 32.888 32.500 0.054 0.000 1.234 165 K HN 0.300 nan 8.250 nan 0.000 0.540 166 F N 0.477 120.488 119.950 0.102 0.000 2.572 166 F HA 0.846 5.373 4.527 -0.000 0.000 0.342 166 F C -0.831 175.072 175.800 0.172 0.000 1.064 166 F CA -1.338 56.766 58.000 0.173 0.000 1.008 166 F CB 1.026 40.178 39.000 0.253 0.000 1.303 166 F HN -0.106 nan 8.300 nan 0.000 0.492 167 V N 1.500 121.694 119.914 0.467 0.000 2.709 167 V HA 0.401 4.521 4.120 -0.000 0.000 0.308 167 V C -1.297 175.225 176.094 0.713 0.000 1.062 167 V CA -0.626 61.877 62.300 0.338 0.000 0.901 167 V CB 1.835 33.773 31.823 0.193 0.000 1.003 167 V HN 0.594 nan 8.190 nan 0.000 0.425 168 F N 2.790 122.925 119.950 0.309 0.000 2.426 168 F HA 0.756 5.283 4.527 -0.000 0.000 0.348 168 F C 0.542 176.514 175.800 0.287 0.000 1.124 168 F CA -1.479 56.750 58.000 0.382 0.000 1.008 168 F CB 1.610 40.794 39.000 0.307 0.000 1.139 168 F HN 0.562 nan 8.300 nan 0.000 0.452 169 A N 4.212 127.286 122.820 0.423 0.000 2.274 169 A HA 0.714 5.034 4.320 -0.000 0.000 0.309 169 A C -0.928 176.693 177.584 0.062 0.000 1.226 169 A CA -0.496 51.617 52.037 0.127 0.000 0.853 169 A CB 0.585 19.701 19.000 0.193 0.000 1.146 169 A HN 0.468 nan 8.150 nan 0.000 0.518 170 V N 2.405 122.263 119.914 -0.094 0.000 2.444 170 V HA 0.687 4.807 4.120 -0.000 0.000 0.294 170 V C 0.157 176.213 176.094 -0.065 0.000 1.022 170 V CA -0.256 62.045 62.300 0.002 0.000 0.850 170 V CB 1.556 33.393 31.823 0.025 0.000 0.992 170 V HN 0.972 nan 8.190 nan 0.000 0.426 171 T N 5.596 120.148 114.554 -0.004 0.000 2.912 171 T HA 0.774 5.124 4.350 -0.000 0.000 0.299 171 T C -0.984 173.726 174.700 0.017 0.000 1.052 171 T CA -0.616 61.475 62.100 -0.014 0.000 0.996 171 T CB 1.521 70.388 68.868 -0.002 0.000 1.070 171 T HN 0.867 nan 8.240 nan 0.000 0.465 172 R N 2.199 122.707 120.500 0.012 0.000 2.604 172 R HA 0.514 4.854 4.340 -0.000 0.000 0.261 172 R C 0.512 176.827 176.300 0.024 0.000 1.080 172 R CA 0.367 56.481 56.100 0.024 0.000 0.917 172 R CB 0.803 31.115 30.300 0.020 0.000 1.252 172 R HN 1.079 nan 8.270 nan 0.000 0.456 173 G N 1.210 110.029 108.800 0.033 0.000 2.187 173 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.261 173 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.261 173 G C 0.826 175.751 174.900 0.042 0.000 1.000 173 G CA 0.998 46.119 45.100 0.035 0.000 0.718 173 G HN 1.803 nan 8.290 nan 0.000 0.519 174 G N -1.532 107.298 108.800 0.050 0.000 2.217 174 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.246 174 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.246 174 G C 0.080 174.999 174.900 0.032 0.000 0.990 174 G CA 0.737 45.872 45.100 0.058 0.000 0.627 174 G HN 0.856 nan 8.290 nan 0.000 0.522 175 D N 0.004 120.413 120.400 0.015 0.000 2.253 175 D HA 0.643 5.283 4.640 -0.000 0.000 0.249 175 D C 0.208 176.481 176.300 -0.044 0.000 1.049 175 D CA -0.051 53.945 54.000 -0.006 0.000 0.929 175 D CB 2.031 42.828 40.800 -0.005 0.000 1.176 175 D HN 0.261 nan 8.370 nan 0.000 0.437 176 V N 0.724 120.586 119.914 -0.086 0.000 2.760 176 V HA 0.607 4.727 4.120 -0.000 0.000 0.309 176 V C -0.153 175.757 176.094 -0.307 0.000 1.077 176 V CA -0.688 61.480 62.300 -0.219 0.000 0.910 176 V CB 1.885 33.554 31.823 -0.258 0.000 1.008 176 V HN 0.756 nan 8.190 nan 0.000 0.424 177 S N 3.172 118.614 115.700 -0.430 0.000 2.661 177 S HA 0.883 5.353 4.470 -0.000 0.000 0.285 177 S C -1.640 172.603 174.600 -0.596 0.000 1.138 177 S CA -0.760 57.206 58.200 -0.389 0.000 0.855 177 S CB 2.054 65.186 63.200 -0.113 0.000 1.136 177 S HN 0.466 nan 8.310 nan 0.000 0.484 178 Y N -0.453 119.845 120.300 -0.003 0.000 2.499 178 Y HA 0.646 5.196 4.550 -0.000 0.000 0.347 178 Y C -0.551 175.346 175.900 -0.005 0.000 0.987 178 Y CA -1.024 57.077 58.100 0.002 0.000 1.044 178 Y CB 1.784 40.202 38.460 -0.070 0.000 1.245 178 Y HN 0.586 nan 8.280 nan 0.000 0.461 179 L N 4.275 125.604 121.223 0.176 0.000 2.298 179 L HA 0.451 4.791 4.340 -0.000 0.000 0.284 179 L C -0.985 175.855 176.870 -0.049 0.000 1.013 179 L CA -0.735 54.123 54.840 0.030 0.000 0.824 179 L CB 0.934 42.988 42.059 -0.008 0.000 1.221 179 L HN 0.526 nan 8.230 nan 0.000 0.418 180 M N 5.726 125.263 119.600 -0.105 0.000 2.084 180 M HA 0.444 4.924 4.480 -0.000 0.000 0.351 180 M C -0.438 175.691 176.300 -0.286 0.000 1.240 180 M CA -0.089 55.114 55.300 -0.162 0.000 1.083 180 M CB 0.786 33.318 32.600 -0.113 0.000 1.593 180 M HN 0.368 nan 8.290 nan 0.000 0.463 181 I N 3.607 123.871 120.570 -0.509 0.000 2.433 181 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 181 I C -0.836 174.900 176.117 -0.636 0.000 1.001 181 I CA -0.752 60.122 61.300 -0.710 0.000 1.119 181 I CB 2.044 39.313 38.000 -1.218 0.000 1.289 181 I HN 0.628 nan 8.210 nan 0.000 0.438 182 D N 3.351 123.580 120.400 -0.286 0.000 2.756 182 D HA 0.247 4.887 4.640 -0.000 0.000 0.226 182 D C -1.030 175.356 176.300 0.143 0.000 1.186 182 D CA -0.668 53.300 54.000 -0.053 0.000 0.845 182 D CB 0.902 41.704 40.800 0.003 0.000 1.610 182 D HN 0.370 nan 8.370 nan 0.000 0.465 183 W N 2.252 123.591 121.300 0.065 0.000 2.293 183 W HA 0.342 5.002 4.660 -0.000 0.000 0.342 183 W C -1.271 175.345 176.519 0.162 0.000 1.274 183 W CA -0.205 57.210 57.345 0.117 0.000 1.290 183 W CB 0.310 29.814 29.460 0.073 0.000 1.176 183 W HN 0.358 nan 8.180 nan 0.000 0.570 184 F N 5.862 125.479 119.950 -0.555 0.000 2.569 184 F HA 0.540 5.067 4.527 -0.000 0.000 0.312 184 F C -0.725 174.627 175.800 -0.747 0.000 1.109 184 F CA -1.356 56.344 58.000 -0.499 0.000 0.919 184 F CB 1.246 40.094 39.000 -0.253 0.000 1.211 184 F HN 0.291 nan 8.300 nan 0.000 0.446 185 R N 5.822 125.525 120.500 -1.329 0.000 2.320 185 R HA 0.436 4.776 4.340 -0.000 0.000 0.319 185 R C -2.326 173.263 176.300 -1.186 0.000 0.969 185 R CA -1.612 53.851 56.100 -1.062 0.000 0.857 185 R CB 1.052 30.889 30.300 -0.772 0.000 1.160 185 R HN 0.446 nan 8.270 nan 0.000 0.491 186 P HA 0.000 nan 4.420 nan 0.000 0.216 186 P CA 0.000 62.862 63.100 -0.397 0.000 0.800 186 P CB 0.000 31.680 31.700 -0.033 0.000 0.726