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 3dpr_1_A DATA FIRST_RESID 15 DATA SEQUENCE LVVPNINSSN PTTSNSAPAL DAAETGHTSS VQPEDVIETR YVQTSQTRDE DATA SEQUENCE MSLESFLGRS GCIHESKLEV TLANYNKENF TVWAINLQEM AQIRRKFELF DATA SEQUENCE TYTRFDSEIT LVPCISALSQ DIGHITMQYM YVPPGAPVPN SRDDYAWQSG DATA SEQUENCE TNASVFWQHG QAYPRFSLPF LSVASAYYMF YDGYDEQDQN YGTANTNNMG DATA SEQUENCE SLCSRIVTEK HIHKVHIMTR IYHKAKHVKA WCPRPPRALE YTRAHRTNFK DATA SEQUENCE IEDRSIQTAI VTRPIITTA 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 15 L HA 0.000 nan 4.340 nan 0.000 0.249 15 L C 0.000 176.863 176.870 -0.012 0.000 1.165 15 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 15 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 16 V N 3.198 123.104 119.914 -0.012 0.000 2.834 16 V HA 0.518 4.638 4.120 -0.000 0.000 0.313 16 V C 0.165 176.249 176.094 -0.015 0.000 1.060 16 V CA -0.614 61.679 62.300 -0.012 0.000 0.989 16 V CB 2.047 33.865 31.823 -0.008 0.000 1.041 16 V HN 0.472 nan 8.190 nan 0.000 0.459 17 V N 1.265 121.170 119.914 -0.015 0.000 2.465 17 V HA 0.536 4.656 4.120 -0.000 0.000 0.279 17 V C -2.124 173.956 176.094 -0.023 0.000 1.045 17 V CA -2.107 60.181 62.300 -0.020 0.000 0.938 17 V CB 0.650 32.462 31.823 -0.018 0.000 0.986 17 V HN 0.762 nan 8.190 nan 0.000 0.467 18 P HA 0.031 nan 4.420 nan 0.000 0.270 18 P C -0.440 176.829 177.300 -0.052 0.000 1.216 18 P CA 0.297 63.373 63.100 -0.041 0.000 0.788 18 P CB 0.463 32.137 31.700 -0.044 0.000 0.883 19 N N 0.002 118.654 118.700 -0.079 0.000 2.518 19 N HA 0.409 5.149 4.740 -0.000 0.000 0.284 19 N C -0.541 174.877 175.510 -0.153 0.000 1.230 19 N CA -0.869 52.118 53.050 -0.105 0.000 0.941 19 N CB 0.809 39.220 38.487 -0.127 0.000 1.219 19 N HN 0.237 nan 8.380 nan 0.000 0.560 20 I N 1.702 122.165 120.570 -0.177 0.000 2.359 20 I HA 0.255 4.425 4.170 -0.000 0.000 0.294 20 I C -0.171 175.751 176.117 -0.324 0.000 0.987 20 I CA -0.543 60.650 61.300 -0.179 0.000 1.225 20 I CB 0.625 38.571 38.000 -0.090 0.000 1.366 20 I HN 0.336 nan 8.210 nan 0.000 0.466 21 N N 3.366 121.907 118.700 -0.264 0.000 2.430 21 N HA 0.128 4.868 4.740 -0.000 0.000 0.292 21 N C -0.069 175.379 175.510 -0.104 0.000 1.051 21 N CA -0.335 52.540 53.050 -0.291 0.000 0.917 21 N CB 1.862 40.223 38.487 -0.210 0.000 1.164 21 N HN 0.555 nan 8.380 nan 0.000 0.484 22 S N 0.867 116.568 115.700 0.001 0.000 2.599 22 S HA -0.042 4.428 4.470 -0.000 0.000 0.303 22 S C 0.268 174.880 174.600 0.019 0.000 1.267 22 S CA 0.191 58.431 58.200 0.066 0.000 1.055 22 S CB 0.130 63.408 63.200 0.129 0.000 0.790 22 S HN 0.552 nan 8.310 nan 0.000 0.500 23 S N 3.161 118.871 115.700 0.016 0.000 2.600 23 S HA 0.720 5.190 4.470 -0.000 0.000 0.300 23 S C -1.109 173.498 174.600 0.011 0.000 1.087 23 S CA -0.852 57.351 58.200 0.006 0.000 0.965 23 S CB 1.000 64.199 63.200 -0.003 0.000 1.089 23 S HN 0.837 nan 8.310 nan 0.000 0.496 24 N N 1.277 119.982 118.700 0.007 0.000 2.321 24 N HA 0.549 5.289 4.740 -0.000 0.000 0.290 24 N C -2.925 172.588 175.510 0.004 0.000 1.212 24 N CA -1.506 51.548 53.050 0.008 0.000 0.767 24 N CB 1.583 40.076 38.487 0.009 0.000 1.494 24 N HN 0.369 nan 8.380 nan 0.000 0.479 25 P HA -0.018 nan 4.420 nan 0.000 0.254 25 P C -0.161 177.140 177.300 0.001 0.000 1.467 25 P CA 0.098 63.199 63.100 0.003 0.000 1.281 25 P CB -1.234 30.468 31.700 0.003 0.000 1.754 26 T N 0.148 114.702 114.554 0.000 0.000 2.930 26 T HA 0.223 4.573 4.350 -0.000 0.000 0.306 26 T C 0.424 175.124 174.700 -0.001 0.000 1.045 26 T CA -0.013 62.087 62.100 -0.001 0.000 1.134 26 T CB 0.044 68.910 68.868 -0.002 0.000 0.961 26 T HN 0.248 nan 8.240 nan 0.000 0.545 27 T N 1.736 116.290 114.554 -0.001 0.000 3.794 27 T HA 0.272 4.622 4.350 -0.000 0.000 0.300 27 T C 0.308 175.008 174.700 -0.001 0.000 0.961 27 T CA -0.460 61.640 62.100 -0.001 0.000 1.025 27 T CB -0.382 68.486 68.868 -0.000 0.000 1.175 27 T HN 0.956 nan 8.240 nan 0.000 0.474 28 S N 0.678 116.376 115.700 -0.002 0.000 2.576 28 S HA 0.246 4.716 4.470 -0.000 0.000 0.276 28 S C 1.060 175.659 174.600 -0.003 0.000 1.339 28 S CA -0.451 57.747 58.200 -0.003 0.000 1.039 28 S CB 1.015 64.213 63.200 -0.004 0.000 0.902 28 S HN 0.231 nan 8.310 nan 0.000 0.516 29 N N 1.142 119.841 118.700 -0.003 0.000 2.512 29 N HA -0.051 4.689 4.740 -0.000 0.000 0.183 29 N C 0.240 175.748 175.510 -0.003 0.000 1.073 29 N CA 0.504 53.553 53.050 -0.003 0.000 0.911 29 N CB 0.035 38.521 38.487 -0.002 0.000 0.964 29 N HN 0.618 nan 8.380 nan 0.000 0.447 30 S N -0.257 115.441 115.700 -0.004 0.000 2.422 30 S HA 0.644 5.114 4.470 -0.000 0.000 0.298 30 S C -0.630 173.966 174.600 -0.006 0.000 1.118 30 S CA -0.832 57.364 58.200 -0.006 0.000 1.083 30 S CB 0.626 63.822 63.200 -0.007 0.000 0.971 30 S HN 0.267 nan 8.310 nan 0.000 0.478 31 A N 6.592 129.409 122.820 -0.006 0.000 2.253 31 A HA 0.643 4.963 4.320 -0.000 0.000 0.316 31 A C -1.350 176.229 177.584 -0.008 0.000 1.327 31 A CA -1.377 50.657 52.037 -0.006 0.000 0.917 31 A CB 0.479 19.477 19.000 -0.004 0.000 1.162 31 A HN 0.785 nan 8.150 nan 0.000 0.535 32 P HA 0.066 nan 4.420 nan 0.000 0.226 32 P C 1.321 178.615 177.300 -0.010 0.000 1.161 32 P CA 1.189 64.282 63.100 -0.012 0.000 0.804 32 P CB 0.344 32.036 31.700 -0.014 0.000 0.829 33 A N 0.452 123.268 122.820 -0.008 0.000 1.929 33 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 33 A C 1.427 179.009 177.584 -0.003 0.000 1.176 33 A CA 0.512 52.546 52.037 -0.006 0.000 0.628 33 A CB -1.202 17.795 19.000 -0.005 0.000 0.816 33 A HN 0.153 nan 8.150 nan 0.000 0.444 34 L N 0.990 122.211 121.223 -0.003 0.000 2.433 34 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 34 L C -0.087 176.783 176.870 -0.001 0.000 1.128 34 L CA -0.176 54.663 54.840 -0.001 0.000 0.875 34 L CB 0.337 42.395 42.059 -0.001 0.000 1.171 34 L HN 0.383 nan 8.230 nan 0.000 0.463 35 D N 1.891 122.292 120.400 0.002 0.000 3.076 35 D HA 0.812 5.452 4.640 -0.000 0.000 0.301 35 D C -1.428 174.878 176.300 0.010 0.000 1.260 35 D CA -0.349 53.654 54.000 0.004 0.000 1.027 35 D CB 1.711 42.513 40.800 0.004 0.000 1.370 35 D HN 0.454 nan 8.370 nan 0.000 0.602 36 A N -0.575 122.255 122.820 0.018 0.000 2.437 36 A HA 0.650 4.970 4.320 -0.000 0.000 0.293 36 A C -0.130 177.473 177.584 0.033 0.000 1.038 36 A CA 0.137 52.187 52.037 0.021 0.000 0.708 36 A CB 1.443 20.455 19.000 0.021 0.000 1.251 36 A HN 0.521 nan 8.150 nan 0.000 0.409 37 A N 1.620 124.457 122.820 0.027 0.000 2.067 37 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 37 A C 1.466 179.068 177.584 0.029 0.000 1.156 37 A CA 1.687 53.743 52.037 0.032 0.000 0.683 37 A CB -0.374 18.639 19.000 0.020 0.000 0.808 37 A HN 0.880 nan 8.150 nan 0.000 0.455 38 E N 0.185 120.399 120.200 0.024 0.000 2.108 38 E HA -0.262 4.088 4.350 -0.000 0.000 0.203 38 E C 2.156 178.770 176.600 0.023 0.000 1.022 38 E CA 2.462 58.873 56.400 0.019 0.000 0.823 38 E CB -0.911 28.800 29.700 0.018 0.000 0.744 38 E HN 0.817 nan 8.360 nan 0.000 0.456 39 T N -2.884 111.698 114.554 0.047 0.000 2.718 39 T HA -0.276 4.074 4.350 -0.000 0.000 0.266 39 T C 1.840 176.549 174.700 0.016 0.000 1.033 39 T CA 1.679 63.825 62.100 0.077 0.000 1.151 39 T CB -0.856 68.115 68.868 0.173 0.000 0.853 39 T HN 0.530 nan 8.240 nan 0.000 0.466 40 G N 0.318 109.115 108.800 -0.006 0.000 2.157 40 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.239 40 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.239 40 G C -0.094 174.725 174.900 -0.135 0.000 0.982 40 G CA 0.208 45.261 45.100 -0.077 0.000 0.650 40 G HN 0.887 nan 8.290 nan 0.000 0.527 41 H N 0.443 119.516 119.070 0.003 0.000 2.479 41 H HA 0.572 5.128 4.556 -0.000 0.000 0.335 41 H C 0.232 175.560 175.328 0.000 0.000 1.142 41 H CA 0.163 56.213 56.048 0.002 0.000 1.234 41 H CB 1.194 30.957 29.762 0.002 0.000 1.503 41 H HN 0.105 nan 8.280 nan 0.000 0.510 42 T N 1.986 116.634 114.554 0.156 0.000 2.779 42 T HA 0.022 4.372 4.350 -0.000 0.000 0.296 42 T C 0.396 175.138 174.700 0.070 0.000 0.938 42 T CA -0.326 61.825 62.100 0.084 0.000 1.119 42 T CB 0.486 69.389 68.868 0.059 0.000 0.891 42 T HN 0.519 nan 8.240 nan 0.000 0.526 43 S N 3.160 118.886 115.700 0.043 0.000 2.525 43 S HA 0.078 4.548 4.470 -0.000 0.000 0.285 43 S C 0.624 175.226 174.600 0.003 0.000 1.283 43 S CA -0.558 57.653 58.200 0.019 0.000 1.072 43 S CB 0.209 63.417 63.200 0.013 0.000 0.867 43 S HN 0.691 nan 8.310 nan 0.000 0.492 44 S N 4.874 120.567 115.700 -0.012 0.000 2.409 44 S HA 0.533 5.003 4.470 -0.000 0.000 0.308 44 S C -0.797 173.793 174.600 -0.018 0.000 1.080 44 S CA -0.613 57.576 58.200 -0.018 0.000 1.081 44 S CB -0.574 62.607 63.200 -0.033 0.000 1.009 44 S HN 0.606 nan 8.310 nan 0.000 0.502 45 V N 5.556 125.462 119.914 -0.014 0.000 2.808 45 V HA 0.554 4.674 4.120 -0.000 0.000 0.308 45 V C -0.974 175.110 176.094 -0.016 0.000 1.099 45 V CA -0.937 61.355 62.300 -0.014 0.000 0.920 45 V CB 2.176 33.993 31.823 -0.010 0.000 1.014 45 V HN 0.655 nan 8.190 nan 0.000 0.425 46 Q N 3.315 123.104 119.800 -0.019 0.000 2.413 46 Q HA 0.497 4.837 4.340 -0.000 0.000 0.276 46 Q C -2.083 173.905 176.000 -0.021 0.000 1.099 46 Q CA -2.117 53.673 55.803 -0.022 0.000 0.814 46 Q CB 2.209 30.930 28.738 -0.028 0.000 1.379 46 Q HN 0.269 nan 8.270 nan 0.000 0.436 47 P HA -0.291 nan 4.420 nan 0.000 0.219 47 P C 0.578 177.868 177.300 -0.017 0.000 1.159 47 P CA 1.945 65.034 63.100 -0.018 0.000 0.944 47 P CB 0.355 32.042 31.700 -0.021 0.000 0.792 48 E N -0.699 119.487 120.200 -0.023 0.000 2.136 48 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 48 E C 1.838 178.428 176.600 -0.016 0.000 1.019 48 E CA 1.606 57.993 56.400 -0.021 0.000 0.819 48 E CB -1.069 28.613 29.700 -0.031 0.000 0.739 48 E HN 0.320 nan 8.360 nan 0.000 0.458 49 D N -0.380 120.010 120.400 -0.017 0.000 2.220 49 D HA -0.144 4.496 4.640 -0.000 0.000 0.198 49 D C 1.494 177.788 176.300 -0.010 0.000 1.001 49 D CA 1.155 55.147 54.000 -0.014 0.000 0.875 49 D CB 0.127 40.918 40.800 -0.015 0.000 0.921 49 D HN 0.110 nan 8.370 nan 0.000 0.454 50 V N -0.227 119.682 119.914 -0.009 0.000 3.604 50 V HA 0.176 4.296 4.120 -0.000 0.000 0.277 50 V C 0.504 176.596 176.094 -0.005 0.000 1.399 50 V CA -0.040 62.256 62.300 -0.006 0.000 1.034 50 V CB 0.693 32.512 31.823 -0.006 0.000 0.824 50 V HN 0.106 nan 8.190 nan 0.000 0.439 51 I N -2.985 117.582 120.570 -0.005 0.000 2.610 51 I HA 0.537 4.707 4.170 -0.000 0.000 0.289 51 I C -0.435 175.682 176.117 -0.000 0.000 1.163 51 I CA -0.676 60.623 61.300 -0.002 0.000 1.044 51 I CB 1.841 39.840 38.000 -0.002 0.000 1.251 51 I HN -0.121 nan 8.210 nan 0.000 0.424 52 E N 4.170 124.372 120.200 0.003 0.000 2.672 52 E HA -0.003 4.347 4.350 -0.000 0.000 0.234 52 E C 0.094 176.699 176.600 0.009 0.000 1.162 52 E CA 0.426 56.830 56.400 0.007 0.000 0.952 52 E CB 0.261 29.965 29.700 0.008 0.000 0.987 52 E HN 0.677 nan 8.360 nan 0.000 0.507 53 T N 2.430 116.990 114.554 0.010 0.000 2.936 53 T HA 0.270 4.620 4.350 -0.000 0.000 0.282 53 T C 0.431 175.149 174.700 0.030 0.000 1.003 53 T CA -0.838 61.269 62.100 0.012 0.000 1.005 53 T CB 1.351 70.219 68.868 -0.001 0.000 1.097 53 T HN 0.291 nan 8.240 nan 0.000 0.532 54 R N 0.303 120.827 120.500 0.040 0.000 2.745 54 R HA 0.264 4.604 4.340 -0.000 0.000 0.251 54 R C -1.011 175.365 176.300 0.127 0.000 1.257 54 R CA -0.427 55.718 56.100 0.075 0.000 1.102 54 R CB 0.173 30.513 30.300 0.066 0.000 1.151 54 R HN 0.804 nan 8.270 nan 0.000 0.571 55 Y N 0.491 120.789 120.300 -0.003 0.000 2.326 55 Y HA 0.400 4.950 4.550 -0.000 0.000 0.329 55 Y C -1.489 174.409 175.900 -0.003 0.000 0.973 55 Y CA -0.866 57.232 58.100 -0.003 0.000 1.162 55 Y CB 1.524 39.982 38.460 -0.003 0.000 1.147 55 Y HN 0.097 nan 8.280 nan 0.000 0.456 56 V N 6.584 126.623 119.914 0.209 0.000 2.487 56 V HA 0.244 4.364 4.120 -0.000 0.000 0.298 56 V C -0.661 175.510 176.094 0.127 0.000 1.028 56 V CA -0.774 61.635 62.300 0.181 0.000 0.860 56 V CB 1.740 33.601 31.823 0.063 0.000 0.991 56 V HN 0.740 nan 8.190 nan 0.000 0.427 57 Q N 2.971 122.898 119.800 0.210 0.000 2.323 57 Q HA 0.307 4.647 4.340 -0.000 0.000 0.257 57 Q C 0.233 176.271 176.000 0.065 0.000 1.022 57 Q CA -0.195 55.694 55.803 0.144 0.000 0.919 57 Q CB 1.205 30.036 28.738 0.155 0.000 1.220 57 Q HN 0.887 nan 8.270 nan 0.000 0.427 58 T N -1.175 113.397 114.554 0.030 0.000 2.767 58 T HA 0.250 4.600 4.350 -0.000 0.000 0.288 58 T C 1.120 175.827 174.700 0.012 0.000 0.963 58 T CA -0.513 61.595 62.100 0.013 0.000 1.019 58 T CB 1.454 70.319 68.868 -0.005 0.000 0.923 58 T HN 0.525 nan 8.240 nan 0.000 0.468 59 S N 2.740 118.447 115.700 0.011 0.000 2.398 59 S HA 0.044 4.514 4.470 -0.000 0.000 0.220 59 S C 0.666 175.267 174.600 0.003 0.000 1.046 59 S CA -0.316 57.889 58.200 0.009 0.000 0.953 59 S CB -0.839 62.366 63.200 0.009 0.000 0.856 59 S HN 0.805 nan 8.310 nan 0.000 0.506 60 Q N 1.586 121.387 119.800 0.001 0.000 3.322 60 Q HA -0.017 4.323 4.340 -0.000 0.000 0.397 60 Q C -0.470 175.527 176.000 -0.005 0.000 1.138 60 Q CA 0.957 56.759 55.803 -0.002 0.000 1.076 60 Q CB -0.238 28.497 28.738 -0.005 0.000 1.246 60 Q HN 0.354 nan 8.270 nan 0.000 0.551 61 T N 2.055 116.606 114.554 -0.005 0.000 2.824 61 T HA 0.392 4.742 4.350 -0.000 0.000 0.282 61 T C 0.436 175.131 174.700 -0.009 0.000 0.993 61 T CA -0.724 61.372 62.100 -0.006 0.000 0.967 61 T CB 0.890 69.756 68.868 -0.003 0.000 0.960 61 T HN 0.524 nan 8.240 nan 0.000 0.441 62 R N 1.809 122.302 120.500 -0.012 0.000 2.300 62 R HA 0.071 4.411 4.340 -0.000 0.000 0.199 62 R C 1.180 177.472 176.300 -0.013 0.000 0.920 62 R CA -0.024 56.066 56.100 -0.016 0.000 1.046 62 R CB 0.190 30.477 30.300 -0.021 0.000 0.984 62 R HN 0.614 nan 8.270 nan 0.000 0.493 63 D N 1.587 121.982 120.400 -0.008 0.000 2.472 63 D HA -0.312 4.328 4.640 -0.000 0.000 0.194 63 D C 1.432 177.734 176.300 0.003 0.000 1.023 63 D CA 1.685 55.683 54.000 -0.003 0.000 0.869 63 D CB -0.263 40.537 40.800 0.001 0.000 0.997 63 D HN 0.300 nan 8.370 nan 0.000 0.463 64 E N -0.347 119.857 120.200 0.007 0.000 2.171 64 E HA -0.138 4.212 4.350 -0.000 0.000 0.197 64 E C 1.649 178.258 176.600 0.016 0.000 0.997 64 E CA 0.667 57.078 56.400 0.019 0.000 0.810 64 E CB -0.068 29.643 29.700 0.019 0.000 0.738 64 E HN 0.313 nan 8.360 nan 0.000 0.467 65 M N 1.076 120.672 119.600 -0.008 0.000 2.704 65 M HA 0.011 4.491 4.480 -0.000 0.000 0.215 65 M C 0.484 176.768 176.300 -0.027 0.000 1.156 65 M CA -0.065 55.215 55.300 -0.034 0.000 1.002 65 M CB -0.023 32.550 32.600 -0.045 0.000 1.781 65 M HN -0.055 nan 8.290 nan 0.000 0.486 66 S N -0.200 115.500 115.700 -0.000 0.000 2.554 66 S HA 0.322 4.792 4.470 -0.000 0.000 0.278 66 S C 1.066 175.681 174.600 0.026 0.000 1.242 66 S CA -0.860 57.339 58.200 -0.003 0.000 1.051 66 S CB 1.546 64.743 63.200 -0.004 0.000 0.986 66 S HN 0.431 nan 8.310 nan 0.000 0.502 67 L N 1.518 122.737 121.223 -0.007 0.000 1.976 67 L HA -0.204 4.136 4.340 -0.000 0.000 0.223 67 L C 2.850 179.736 176.870 0.027 0.000 1.081 67 L CA 2.483 57.323 54.840 -0.001 0.000 0.784 67 L CB -0.705 41.277 42.059 -0.127 0.000 0.896 67 L HN 0.923 nan 8.230 nan 0.000 0.438 68 E N -0.719 119.476 120.200 -0.008 0.000 2.160 68 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 68 E C 2.192 178.807 176.600 0.024 0.000 0.991 68 E CA 1.384 57.782 56.400 -0.003 0.000 0.810 68 E CB -0.034 29.673 29.700 0.012 0.000 0.742 68 E HN 0.307 nan 8.360 nan 0.000 0.466 69 S N -1.365 114.368 115.700 0.055 0.000 2.453 69 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 69 S C 1.402 176.095 174.600 0.155 0.000 1.005 69 S CA 0.622 58.869 58.200 0.078 0.000 0.949 69 S CB -0.314 62.926 63.200 0.066 0.000 0.774 69 S HN 0.400 nan 8.310 nan 0.000 0.510 70 F N 2.238 122.172 119.950 -0.026 0.000 2.092 70 F HA 0.314 4.841 4.527 -0.000 0.000 0.286 70 F C 1.609 177.392 175.800 -0.027 0.000 1.116 70 F CA 1.080 59.071 58.000 -0.015 0.000 1.185 70 F CB -0.669 38.330 39.000 -0.002 0.000 1.034 70 F HN 0.130 nan 8.300 nan 0.000 0.479 71 L N -0.188 120.894 121.223 -0.234 0.000 2.492 71 L HA 0.162 4.502 4.340 -0.000 0.000 0.223 71 L C 1.990 178.755 176.870 -0.174 0.000 1.132 71 L CA 0.660 55.263 54.840 -0.395 0.000 0.850 71 L CB -1.359 40.307 42.059 -0.655 0.000 0.966 71 L HN 0.306 nan 8.230 nan 0.000 0.454 72 G N 1.098 109.838 108.800 -0.100 0.000 3.318 72 G HA2 0.074 4.034 3.960 -0.000 0.000 0.230 72 G HA3 0.074 4.034 3.960 -0.000 0.000 0.230 72 G C 0.442 175.321 174.900 -0.034 0.000 1.317 72 G CA -0.170 44.897 45.100 -0.056 0.000 1.197 72 G HN 0.265 nan 8.290 nan 0.000 0.514 73 R N -0.393 120.087 120.500 -0.033 0.000 2.686 73 R HA 0.447 4.787 4.340 -0.000 0.000 0.286 73 R C -0.453 175.862 176.300 0.025 0.000 0.969 73 R CA -0.516 55.578 56.100 -0.010 0.000 0.898 73 R CB 1.761 32.056 30.300 -0.010 0.000 1.183 73 R HN 0.104 nan 8.270 nan 0.000 0.456 74 S N 0.714 116.428 115.700 0.022 0.000 2.528 74 S HA 0.544 5.014 4.470 -0.000 0.000 0.277 74 S C -0.110 174.570 174.600 0.133 0.000 1.297 74 S CA -0.175 58.066 58.200 0.068 0.000 1.052 74 S CB 0.605 63.811 63.200 0.009 0.000 0.917 74 S HN 0.707 nan 8.310 nan 0.000 0.492 75 G N 1.807 110.725 108.800 0.197 0.000 2.680 75 G HA2 0.503 4.463 3.960 -0.000 0.000 0.290 75 G HA3 0.503 4.463 3.960 -0.000 0.000 0.290 75 G C -1.074 173.863 174.900 0.061 0.000 1.355 75 G CA -0.584 44.624 45.100 0.179 0.000 0.903 75 G HN 0.853 nan 8.290 nan 0.000 0.474 76 C N 0.677 119.846 119.300 -0.219 0.000 2.463 76 C HA 0.598 5.058 4.460 -0.000 0.000 0.380 76 C C 1.345 176.083 174.990 -0.420 0.000 1.264 76 C CA -0.370 58.173 59.018 -0.791 0.000 2.161 76 C CB -0.634 26.503 27.740 -1.005 0.000 2.515 76 C HN 0.629 nan 8.230 nan 0.000 0.565 77 I N 1.016 121.333 120.570 -0.422 0.000 4.526 77 I HA 0.496 4.666 4.170 -0.000 0.000 0.330 77 I C -0.027 175.902 176.117 -0.313 0.000 1.323 77 I CA 0.467 61.595 61.300 -0.287 0.000 1.218 77 I CB -0.577 37.303 38.000 -0.200 0.000 1.233 77 I HN 0.698 nan 8.210 nan 0.000 0.430 78 H N 0.911 119.633 119.070 -0.581 0.000 3.120 78 H HA 0.498 5.054 4.556 -0.000 0.000 0.314 78 H C -1.799 173.199 175.328 -0.550 0.000 1.151 78 H CA -0.749 54.863 56.048 -0.727 0.000 1.404 78 H CB 1.338 30.254 29.762 -1.410 0.000 2.031 78 H HN 0.224 nan 8.280 nan 0.000 0.513 79 E N 2.878 122.484 120.200 -0.991 0.000 2.145 79 E HA 0.373 4.723 4.350 -0.000 0.000 0.262 79 E C -0.900 175.144 176.600 -0.926 0.000 0.883 79 E CA -0.767 55.197 56.400 -0.726 0.000 0.748 79 E CB 1.941 31.397 29.700 -0.408 0.000 1.140 79 E HN 0.312 nan 8.360 nan 0.000 0.417 80 S N 3.434 118.709 115.700 -0.708 0.000 2.466 80 S HA 0.133 4.603 4.470 -0.000 0.000 0.313 80 S C -0.410 174.091 174.600 -0.166 0.000 1.078 80 S CA -0.670 57.295 58.200 -0.391 0.000 1.115 80 S CB 0.033 63.181 63.200 -0.088 0.000 1.006 80 S HN 0.369 nan 8.310 nan 0.000 0.487 81 K N 4.971 125.274 120.400 -0.161 0.000 2.312 81 K HA 0.348 4.668 4.320 -0.000 0.000 0.287 81 K C -0.631 175.908 176.600 -0.102 0.000 1.062 81 K CA -0.443 55.767 56.287 -0.128 0.000 0.934 81 K CB 0.478 32.883 32.500 -0.158 0.000 1.027 81 K HN 0.638 nan 8.250 nan 0.000 0.478 82 L N 3.897 125.075 121.223 -0.075 0.000 2.296 82 L HA 0.385 4.725 4.340 -0.000 0.000 0.286 82 L C -1.045 175.784 176.870 -0.068 0.000 1.023 82 L CA -0.385 54.414 54.840 -0.067 0.000 0.812 82 L CB 1.282 43.323 42.059 -0.031 0.000 1.223 82 L HN 0.674 nan 8.230 nan 0.000 0.421 83 E N 4.690 124.838 120.200 -0.087 0.000 2.092 83 E HA 0.260 4.610 4.350 -0.000 0.000 0.271 83 E C -0.756 175.899 176.600 0.092 0.000 0.919 83 E CA -0.798 55.607 56.400 0.008 0.000 0.760 83 E CB 1.942 31.575 29.700 -0.113 0.000 1.106 83 E HN 0.488 nan 8.360 nan 0.000 0.408 84 V N 3.160 123.184 119.914 0.184 0.000 2.493 84 V HA -0.008 4.112 4.120 -0.000 0.000 0.292 84 V C 0.637 176.804 176.094 0.121 0.000 1.016 84 V CA 0.384 62.761 62.300 0.129 0.000 1.097 84 V CB 0.709 32.646 31.823 0.190 0.000 0.947 84 V HN 0.628 nan 8.190 nan 0.000 0.479 85 T N 7.178 121.787 114.554 0.091 0.000 3.060 85 T HA 0.471 4.821 4.350 -0.000 0.000 0.367 85 T C -0.320 174.485 174.700 0.175 0.000 1.229 85 T CA -0.576 61.580 62.100 0.093 0.000 1.104 85 T CB -0.333 68.562 68.868 0.046 0.000 1.083 85 T HN 0.466 nan 8.240 nan 0.000 0.524 86 L N 3.981 125.296 121.223 0.154 0.000 2.513 86 L HA 0.492 4.832 4.340 -0.000 0.000 0.272 86 L C 0.708 177.627 176.870 0.081 0.000 1.187 86 L CA 0.082 54.996 54.840 0.122 0.000 0.895 86 L CB 0.016 42.034 42.059 -0.068 0.000 1.147 86 L HN 0.928 nan 8.230 nan 0.000 0.483 87 A N 3.913 126.796 122.820 0.105 0.000 2.433 87 A HA -0.051 4.269 4.320 -0.000 0.000 0.685 87 A C 0.555 178.196 177.584 0.096 0.000 0.144 87 A CA -0.249 51.833 52.037 0.074 0.000 0.043 87 A CB -1.238 17.783 19.000 0.035 0.000 3.967 87 A HN 0.909 nan 8.150 nan 0.000 0.547 88 N N -0.738 118.025 118.700 0.105 0.000 2.850 88 N HA -0.262 4.478 4.740 -0.000 0.000 0.249 88 N C 0.638 176.230 175.510 0.137 0.000 1.060 88 N CA 1.762 54.874 53.050 0.102 0.000 0.825 88 N CB -2.014 36.513 38.487 0.067 0.000 1.132 88 N HN 1.252 nan 8.380 nan 0.000 0.564 89 Y N 1.528 121.848 120.300 0.033 0.000 1.967 89 Y HA -0.285 4.265 4.550 -0.000 0.000 0.255 89 Y C 1.036 176.969 175.900 0.056 0.000 1.197 89 Y CA 2.377 60.502 58.100 0.042 0.000 1.088 89 Y CB -0.171 38.314 38.460 0.041 0.000 0.917 89 Y HN 0.169 nan 8.280 nan 0.000 0.497 90 N N 1.053 119.877 118.700 0.207 0.000 2.971 90 N HA 0.083 4.823 4.740 -0.000 0.000 0.294 90 N C 0.404 175.985 175.510 0.119 0.000 1.210 90 N CA 0.669 53.793 53.050 0.124 0.000 1.157 90 N CB 0.478 39.050 38.487 0.142 0.000 1.450 90 N HN 0.553 nan 8.380 nan 0.000 0.527 91 K N -0.394 120.083 120.400 0.129 0.000 2.623 91 K HA 0.042 4.362 4.320 -0.000 0.000 0.162 91 K C -0.113 176.619 176.600 0.219 0.000 2.231 91 K CA 0.078 56.465 56.287 0.167 0.000 1.364 91 K CB 0.085 32.653 32.500 0.113 0.000 2.500 91 K HN 0.150 nan 8.250 nan 0.000 0.525 92 E N 0.421 120.674 120.200 0.087 0.000 3.371 92 E HA 0.333 4.683 4.350 -0.000 0.000 0.263 92 E C -0.711 175.849 176.600 -0.067 0.000 0.652 92 E CA -0.469 55.892 56.400 -0.065 0.000 1.779 92 E CB 0.435 30.060 29.700 -0.124 0.000 1.956 92 E HN 0.218 nan 8.360 nan 0.000 0.401 93 N N 0.025 118.607 118.700 -0.197 0.000 2.740 93 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 93 N C -1.428 174.049 175.510 -0.054 0.000 1.062 93 N CA 1.274 54.216 53.050 -0.179 0.000 0.704 93 N CB -1.607 36.688 38.487 -0.320 0.000 0.968 93 N HN 0.339 nan 8.380 nan 0.000 0.547 94 F N -2.782 117.136 119.950 -0.052 0.000 2.608 94 F HA 0.660 5.187 4.527 -0.000 0.000 0.309 94 F C 0.160 176.012 175.800 0.086 0.000 1.103 94 F CA -0.920 57.095 58.000 0.025 0.000 0.954 94 F CB 1.188 40.295 39.000 0.179 0.000 1.267 94 F HN -0.038 nan 8.300 nan 0.000 0.444 95 T N 0.723 115.449 114.554 0.286 0.000 2.944 95 T HA 0.860 5.210 4.350 -0.000 0.000 0.284 95 T C -1.168 173.754 174.700 0.369 0.000 1.010 95 T CA -0.636 61.604 62.100 0.232 0.000 1.025 95 T CB 1.789 70.768 68.868 0.184 0.000 1.079 95 T HN 0.766 nan 8.240 nan 0.000 0.516 96 V N 1.445 121.535 119.914 0.294 0.000 2.925 96 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 96 V C -1.609 174.686 176.094 0.336 0.000 1.104 96 V CA -0.931 61.535 62.300 0.276 0.000 0.954 96 V CB 2.120 34.066 31.823 0.204 0.000 1.022 96 V HN 1.044 nan 8.190 nan 0.000 0.427 97 W N 3.673 124.996 121.300 0.038 0.000 2.934 97 W HA 0.744 5.404 4.660 -0.000 0.000 0.333 97 W C -0.116 176.341 176.519 -0.104 0.000 1.035 97 W CA -0.806 56.499 57.345 -0.066 0.000 1.256 97 W CB 1.348 30.727 29.460 -0.135 0.000 1.306 97 W HN 0.818 nan 8.180 nan 0.000 0.430 98 A N 6.918 129.282 122.820 -0.761 0.000 2.515 98 A HA 0.327 4.647 4.320 -0.000 0.000 0.263 98 A C 0.088 176.715 177.584 -1.595 0.000 1.096 98 A CA 0.141 51.684 52.037 -0.824 0.000 0.769 98 A CB -0.303 18.391 19.000 -0.510 0.000 1.040 98 A HN 0.598 nan 8.150 nan 0.000 0.505 99 I N 3.204 123.087 120.570 -1.144 0.000 2.588 99 I HA 0.274 4.444 4.170 -0.000 0.000 0.283 99 I C 0.493 176.087 176.117 -0.871 0.000 1.119 99 I CA 0.496 61.034 61.300 -1.269 0.000 1.419 99 I CB 0.333 38.081 38.000 -0.420 0.000 1.394 99 I HN 1.010 nan 8.210 nan 0.000 0.562 100 N N 4.030 122.299 118.700 -0.719 0.000 3.951 100 N HA 0.194 4.934 4.740 -0.000 0.000 0.222 100 N C -0.744 174.778 175.510 0.020 0.000 1.352 100 N CA -0.844 52.060 53.050 -0.243 0.000 0.852 100 N CB 0.518 38.857 38.487 -0.248 0.000 1.444 100 N HN 0.351 nan 8.380 nan 0.000 0.473 101 L N -0.595 120.553 121.223 -0.125 0.000 2.515 101 L HA 0.244 4.584 4.340 -0.000 0.000 0.223 101 L C 1.200 177.927 176.870 -0.237 0.000 1.079 101 L CA -0.110 54.606 54.840 -0.205 0.000 0.857 101 L CB -0.286 41.523 42.059 -0.417 0.000 1.050 101 L HN 0.585 nan 8.230 nan 0.000 0.476 102 Q N 1.187 120.826 119.800 -0.269 0.000 2.631 102 Q HA -0.156 4.184 4.340 -0.000 0.000 0.220 102 Q C 0.844 176.657 176.000 -0.311 0.000 0.978 102 Q CA 0.873 56.454 55.803 -0.369 0.000 0.961 102 Q CB -0.117 28.334 28.738 -0.479 0.000 0.988 102 Q HN 0.621 nan 8.270 nan 0.000 0.567 103 E N -0.699 119.393 120.200 -0.180 0.000 2.489 103 E HA 0.137 4.487 4.350 -0.000 0.000 0.204 103 E C 0.146 176.688 176.600 -0.097 0.000 1.006 103 E CA 0.055 56.394 56.400 -0.102 0.000 0.936 103 E CB 0.682 30.398 29.700 0.028 0.000 1.002 103 E HN 0.180 nan 8.360 nan 0.000 0.488 104 M N 0.377 119.902 119.600 -0.125 0.000 2.400 104 M HA 0.308 4.788 4.480 -0.000 0.000 0.241 104 M C 0.532 176.802 176.300 -0.050 0.000 1.158 104 M CA -0.266 54.977 55.300 -0.094 0.000 0.613 104 M CB 0.742 33.255 32.600 -0.145 0.000 1.615 104 M HN -0.041 nan 8.290 nan 0.000 0.371 105 A N 1.607 124.450 122.820 0.038 0.000 2.033 105 A HA -0.340 3.980 4.320 -0.000 0.000 0.282 105 A C 1.862 179.526 177.584 0.134 0.000 2.983 105 A CA 2.757 54.908 52.037 0.190 0.000 0.987 105 A CB -0.766 18.370 19.000 0.226 0.000 0.716 105 A HN 0.728 nan 8.150 nan 0.000 0.495 106 Q N -1.348 118.503 119.800 0.085 0.000 2.187 106 Q HA -0.304 4.036 4.340 -0.000 0.000 0.224 106 Q C 2.112 178.155 176.000 0.072 0.000 1.082 106 Q CA 2.389 58.233 55.803 0.068 0.000 0.945 106 Q CB -0.984 27.772 28.738 0.031 0.000 1.054 106 Q HN 0.768 nan 8.270 nan 0.000 0.475 107 I N 0.220 120.791 120.570 0.002 0.000 2.039 107 I HA -0.320 3.850 4.170 -0.000 0.000 0.233 107 I C 2.649 178.752 176.117 -0.022 0.000 1.040 107 I CA 1.856 63.123 61.300 -0.055 0.000 1.308 107 I CB -1.222 36.637 38.000 -0.234 0.000 1.035 107 I HN 0.427 nan 8.210 nan 0.000 0.392 108 R N 0.621 121.046 120.500 -0.125 0.000 2.224 108 R HA -0.304 4.036 4.340 -0.000 0.000 0.251 108 R C 2.529 178.909 176.300 0.134 0.000 1.123 108 R CA 2.784 58.812 56.100 -0.121 0.000 0.944 108 R CB -0.445 29.672 30.300 -0.304 0.000 0.910 108 R HN 0.299 nan 8.270 nan 0.000 0.440 109 R N 0.485 121.148 120.500 0.271 0.000 2.083 109 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 109 R C 2.003 178.487 176.300 0.306 0.000 1.137 109 R CA 2.255 58.567 56.100 0.352 0.000 0.951 109 R CB -0.102 30.368 30.300 0.283 0.000 0.851 109 R HN 0.280 nan 8.270 nan 0.000 0.434 110 K N -0.062 120.526 120.400 0.313 0.000 1.975 110 K HA -0.206 4.114 4.320 -0.000 0.000 0.225 110 K C 2.010 178.837 176.600 0.379 0.000 1.050 110 K CA 2.287 58.776 56.287 0.336 0.000 0.992 110 K CB -0.623 31.973 32.500 0.159 0.000 0.738 110 K HN 0.068 nan 8.250 nan 0.000 0.446 111 F N 1.883 121.950 119.950 0.195 0.000 2.085 111 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 111 F C 2.065 178.067 175.800 0.338 0.000 1.096 111 F CA 1.396 59.593 58.000 0.329 0.000 1.227 111 F CB -0.758 38.384 39.000 0.238 0.000 0.983 111 F HN 0.188 nan 8.300 nan 0.000 0.482 112 E N 0.172 120.657 120.200 0.475 0.000 2.526 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.205 112 E C 1.904 178.682 176.600 0.298 0.000 1.104 112 E CA 0.005 56.695 56.400 0.484 0.000 0.899 112 E CB -0.284 29.679 29.700 0.438 0.000 0.838 112 E HN 0.248 nan 8.360 nan 0.000 0.564 113 L N -0.372 120.883 121.223 0.052 0.000 2.217 113 L HA 0.019 4.359 4.340 -0.000 0.000 0.211 113 L C 0.287 176.747 176.870 -0.685 0.000 1.107 113 L CA 1.317 55.886 54.840 -0.452 0.000 0.783 113 L CB -0.135 41.441 42.059 -0.806 0.000 0.919 113 L HN -0.056 nan 8.230 nan 0.000 0.442 114 F N -2.758 117.313 119.950 0.202 0.000 2.588 114 F HA 0.323 4.850 4.527 -0.000 0.000 0.314 114 F C 1.588 177.484 175.800 0.160 0.000 1.069 114 F CA -0.740 57.360 58.000 0.167 0.000 0.931 114 F CB 0.752 39.886 39.000 0.224 0.000 1.260 114 F HN -0.407 nan 8.300 nan 0.000 0.465 115 T N -0.970 113.722 114.554 0.230 0.000 2.951 115 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 115 T C -0.462 174.036 174.700 -0.336 0.000 1.073 115 T CA 1.397 63.437 62.100 -0.101 0.000 1.134 115 T CB -0.351 68.365 68.868 -0.253 0.000 0.884 115 T HN 0.395 nan 8.240 nan 0.000 0.479 116 Y N 0.615 121.141 120.300 0.377 0.000 2.524 116 Y HA 0.554 5.104 4.550 -0.000 0.000 0.347 116 Y C 0.011 176.220 175.900 0.515 0.000 1.005 116 Y CA -1.550 56.729 58.100 0.299 0.000 1.025 116 Y CB 1.957 40.393 38.460 -0.040 0.000 1.275 116 Y HN -0.059 nan 8.280 nan 0.000 0.460 117 T N -0.234 114.709 114.554 0.648 0.000 2.933 117 T HA 0.700 5.050 4.350 -0.000 0.000 0.305 117 T C -1.342 173.684 174.700 0.543 0.000 1.092 117 T CA -1.048 61.453 62.100 0.668 0.000 1.008 117 T CB 2.416 71.732 68.868 0.747 0.000 1.102 117 T HN 0.816 nan 8.240 nan 0.000 0.469 118 R N 2.150 122.946 120.500 0.494 0.000 2.628 118 R HA 0.780 5.120 4.340 -0.000 0.000 0.288 118 R C -1.723 174.757 176.300 0.300 0.000 0.980 118 R CA -0.946 55.221 56.100 0.112 0.000 0.891 118 R CB 1.396 31.604 30.300 -0.153 0.000 1.188 118 R HN 0.875 nan 8.270 nan 0.000 0.450 119 F N -0.326 119.800 119.950 0.293 0.000 2.804 119 F HA 0.304 4.831 4.527 -0.000 0.000 0.320 119 F C -1.915 174.127 175.800 0.404 0.000 1.135 119 F CA -1.372 56.806 58.000 0.296 0.000 0.947 119 F CB 0.430 39.610 39.000 0.301 0.000 1.260 119 F HN 0.331 nan 8.300 nan 0.000 0.447 120 D N 1.350 122.043 120.400 0.489 0.000 2.354 120 D HA 0.568 5.208 4.640 -0.000 0.000 0.247 120 D C -0.718 175.882 176.300 0.500 0.000 1.138 120 D CA -0.196 54.028 54.000 0.373 0.000 0.958 120 D CB 1.778 42.693 40.800 0.192 0.000 1.144 120 D HN 0.586 nan 8.370 nan 0.000 0.458 121 S N -0.110 115.790 115.700 0.333 0.000 2.532 121 S HA 0.243 4.713 4.470 -0.000 0.000 0.299 121 S C -0.343 174.280 174.600 0.040 0.000 1.105 121 S CA -0.918 57.401 58.200 0.199 0.000 1.018 121 S CB 1.989 65.430 63.200 0.402 0.000 1.021 121 S HN 0.445 nan 8.310 nan 0.000 0.483 122 E N 3.188 123.303 120.200 -0.142 0.000 2.055 122 E HA 0.335 4.685 4.350 -0.000 0.000 0.274 122 E C -1.187 175.343 176.600 -0.117 0.000 0.949 122 E CA -0.600 55.759 56.400 -0.068 0.000 0.775 122 E CB 0.363 30.014 29.700 -0.082 0.000 1.097 122 E HN 0.355 nan 8.360 nan 0.000 0.404 123 I N 3.952 124.457 120.570 -0.108 0.000 2.342 123 I HA 0.174 4.344 4.170 -0.000 0.000 0.291 123 I C -0.034 175.853 176.117 -0.382 0.000 1.010 123 I CA 0.033 61.191 61.300 -0.237 0.000 1.308 123 I CB 1.769 39.600 38.000 -0.281 0.000 1.400 123 I HN 0.438 nan 8.210 nan 0.000 0.488 124 T N 6.711 121.149 114.554 -0.193 0.000 2.863 124 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 124 T C -0.748 173.887 174.700 -0.108 0.000 1.009 124 T CA -0.577 61.422 62.100 -0.168 0.000 0.989 124 T CB 1.591 70.387 68.868 -0.119 0.000 1.004 124 T HN 0.071 nan 8.240 nan 0.000 0.455 125 L N 2.496 123.626 121.223 -0.156 0.000 2.342 125 L HA 0.747 5.087 4.340 -0.000 0.000 0.271 125 L C -0.760 176.038 176.870 -0.121 0.000 1.008 125 L CA -0.700 54.026 54.840 -0.190 0.000 0.818 125 L CB 2.164 43.998 42.059 -0.377 0.000 1.296 125 L HN 0.509 nan 8.230 nan 0.000 0.427 126 V N 3.074 122.910 119.914 -0.131 0.000 2.538 126 V HA 0.329 4.449 4.120 -0.000 0.000 0.265 126 V C -2.463 173.487 176.094 -0.239 0.000 0.977 126 V CA -1.357 60.890 62.300 -0.088 0.000 0.852 126 V CB 1.241 33.072 31.823 0.014 0.000 1.058 126 V HN 0.601 nan 8.190 nan 0.000 0.462 127 P HA 0.288 nan 4.420 nan 0.000 0.271 127 P C -0.545 176.557 177.300 -0.330 0.000 1.220 127 P CA -0.043 62.679 63.100 -0.630 0.000 0.768 127 P CB 0.544 31.209 31.700 -1.725 0.000 0.848 128 C N 5.070 124.285 119.300 -0.141 0.000 2.381 128 C HA 0.424 4.884 4.460 -0.000 0.000 0.328 128 C C -0.019 174.995 174.990 0.041 0.000 1.190 128 C CA -0.405 58.603 59.018 -0.015 0.000 1.369 128 C CB -0.202 27.535 27.740 -0.005 0.000 2.029 128 C HN 0.466 nan 8.230 nan 0.000 0.448 129 I N 3.199 123.828 120.570 0.098 0.000 2.281 129 I HA 0.181 4.351 4.170 -0.000 0.000 0.293 129 I C 0.576 176.731 176.117 0.063 0.000 1.085 129 I CA 0.712 62.070 61.300 0.097 0.000 1.257 129 I CB 0.562 38.626 38.000 0.105 0.000 1.430 129 I HN 0.544 nan 8.210 nan 0.000 0.489 130 S N 5.902 121.642 115.700 0.068 0.000 2.405 130 S HA 0.549 5.019 4.470 -0.000 0.000 0.291 130 S C 0.584 175.191 174.600 0.011 0.000 1.137 130 S CA -0.794 57.435 58.200 0.049 0.000 1.061 130 S CB 0.488 63.742 63.200 0.089 0.000 1.001 130 S HN 0.713 nan 8.310 nan 0.000 0.507 131 A N 3.585 126.398 122.820 -0.012 0.000 2.425 131 A HA 0.511 4.831 4.320 -0.000 0.000 0.249 131 A C 0.811 178.359 177.584 -0.058 0.000 1.084 131 A CA -0.336 51.678 52.037 -0.038 0.000 0.781 131 A CB 0.125 19.096 19.000 -0.048 0.000 1.019 131 A HN 0.923 nan 8.150 nan 0.000 0.490 132 L N 1.220 122.401 121.223 -0.069 0.000 2.586 132 L HA 0.142 4.482 4.340 -0.000 0.000 0.204 132 L C 1.515 178.362 176.870 -0.038 0.000 1.053 132 L CA 0.302 55.092 54.840 -0.083 0.000 0.856 132 L CB -0.425 41.538 42.059 -0.160 0.000 1.192 132 L HN 0.685 nan 8.230 nan 0.000 0.484 133 S N -0.321 115.379 115.700 0.000 0.000 2.600 133 S HA 0.016 4.486 4.470 -0.000 0.000 0.265 133 S C 0.981 175.589 174.600 0.013 0.000 1.325 133 S CA -0.366 57.860 58.200 0.043 0.000 1.002 133 S CB 0.918 64.216 63.200 0.164 0.000 0.921 133 S HN 0.168 nan 8.310 nan 0.000 0.554 134 Q N 0.702 120.514 119.800 0.020 0.000 2.515 134 Q HA -0.074 4.266 4.340 -0.000 0.000 0.215 134 Q C -0.338 175.624 176.000 -0.064 0.000 0.983 134 Q CA 1.109 56.904 55.803 -0.014 0.000 0.905 134 Q CB -0.160 28.579 28.738 0.001 0.000 0.961 134 Q HN 0.549 nan 8.270 nan 0.000 0.503 135 D N -2.037 118.281 120.400 -0.136 0.000 2.601 135 D HA 0.239 4.879 4.640 -0.000 0.000 0.230 135 D C 0.819 176.862 176.300 -0.428 0.000 1.106 135 D CA -0.456 53.348 54.000 -0.326 0.000 0.873 135 D CB 1.344 41.865 40.800 -0.464 0.000 1.515 135 D HN -0.098 nan 8.370 nan 0.000 0.468 136 I N 0.095 120.463 120.570 -0.336 0.000 2.494 136 I HA 0.416 4.586 4.170 -0.000 0.000 0.250 136 I C 1.506 177.501 176.117 -0.203 0.000 1.112 136 I CA 0.203 61.356 61.300 -0.244 0.000 1.438 136 I CB -0.876 36.952 38.000 -0.287 0.000 1.111 136 I HN 0.554 nan 8.210 nan 0.000 0.431 137 G N 1.401 110.063 108.800 -0.229 0.000 2.512 137 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.254 137 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.254 137 G C -0.317 174.581 174.900 -0.004 0.000 1.199 137 G CA 0.560 45.633 45.100 -0.046 0.000 0.941 137 G HN 0.889 nan 8.290 nan 0.000 0.569 138 H N -0.048 118.993 119.070 -0.048 0.000 2.539 138 H HA 0.704 5.260 4.556 -0.000 0.000 0.332 138 H C -0.062 175.212 175.328 -0.090 0.000 1.031 138 H CA -0.892 55.123 56.048 -0.055 0.000 1.206 138 H CB 0.614 30.354 29.762 -0.037 0.000 1.446 138 H HN 0.632 nan 8.280 nan 0.000 0.496 139 I N 4.321 124.621 120.570 -0.451 0.000 2.509 139 I HA 0.420 4.590 4.170 -0.000 0.000 0.293 139 I C -0.589 175.289 176.117 -0.399 0.000 1.020 139 I CA -0.620 60.504 61.300 -0.293 0.000 1.088 139 I CB 2.385 40.330 38.000 -0.091 0.000 1.267 139 I HN 0.554 nan 8.210 nan 0.000 0.430 140 T N 5.820 120.233 114.554 -0.236 0.000 2.928 140 T HA 0.537 4.887 4.350 -0.000 0.000 0.296 140 T C -0.430 174.186 174.700 -0.139 0.000 1.000 140 T CA -0.635 61.352 62.100 -0.188 0.000 0.989 140 T CB 1.431 70.214 68.868 -0.142 0.000 1.005 140 T HN 0.257 nan 8.240 nan 0.000 0.442 141 M N 2.651 122.243 119.600 -0.013 0.000 2.478 141 M HA 0.509 4.989 4.480 -0.000 0.000 0.327 141 M C -0.148 175.950 176.300 -0.336 0.000 1.187 141 M CA -0.788 54.440 55.300 -0.119 0.000 1.022 141 M CB 1.722 34.445 32.600 0.205 0.000 1.629 141 M HN 0.697 nan 8.290 nan 0.000 0.461 142 Q N 1.138 120.574 119.800 -0.607 0.000 2.375 142 Q HA 0.500 4.840 4.340 -0.000 0.000 0.271 142 Q C -2.168 173.650 176.000 -0.303 0.000 1.074 142 Q CA -0.450 55.080 55.803 -0.455 0.000 0.808 142 Q CB 2.060 30.459 28.738 -0.566 0.000 1.327 142 Q HN 0.646 nan 8.270 nan 0.000 0.441 143 Y N 2.724 123.261 120.300 0.396 0.000 2.426 143 Y HA 0.354 4.904 4.550 -0.000 0.000 0.325 143 Y C -0.415 175.747 175.900 0.437 0.000 0.989 143 Y CA -0.590 57.761 58.100 0.418 0.000 1.284 143 Y CB 1.583 40.261 38.460 0.365 0.000 1.104 143 Y HN 0.545 nan 8.280 nan 0.000 0.481 144 M N 4.514 124.401 119.600 0.478 0.000 2.113 144 M HA 0.315 4.795 4.480 -0.000 0.000 0.352 144 M C -1.088 175.350 176.300 0.230 0.000 1.170 144 M CA -0.939 54.535 55.300 0.290 0.000 1.053 144 M CB 0.673 33.301 32.600 0.047 0.000 1.601 144 M HN 0.717 nan 8.290 nan 0.000 0.459 145 Y N 5.805 126.193 120.300 0.147 0.000 2.537 145 Y HA 0.397 4.947 4.550 -0.000 0.000 0.339 145 Y C -1.375 174.519 175.900 -0.009 0.000 1.066 145 Y CA -0.132 58.019 58.100 0.085 0.000 1.357 145 Y CB 0.465 38.948 38.460 0.038 0.000 1.175 145 Y HN 0.428 nan 8.280 nan 0.000 0.525 146 V N 10.047 129.512 119.914 -0.748 0.000 2.326 146 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 146 V C -2.160 173.479 176.094 -0.759 0.000 1.015 146 V CA -2.139 59.799 62.300 -0.603 0.000 0.823 146 V CB 1.069 32.661 31.823 -0.384 0.000 1.009 146 V HN 0.735 nan 8.190 nan 0.000 0.436 147 P HA 0.169 nan 4.420 nan 0.000 0.269 147 P C -2.605 174.573 177.300 -0.204 0.000 1.215 147 P CA -1.344 61.590 63.100 -0.277 0.000 0.780 147 P CB -0.150 31.554 31.700 0.005 0.000 0.898 148 P HA 0.062 nan 4.420 nan 0.000 0.265 148 P C 0.806 178.052 177.300 -0.091 0.000 1.222 148 P CA 0.936 63.964 63.100 -0.121 0.000 0.767 148 P CB -0.022 31.618 31.700 -0.099 0.000 0.801 149 G N 2.491 111.234 108.800 -0.095 0.000 2.428 149 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.199 149 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.199 149 G C 0.321 175.172 174.900 -0.081 0.000 1.005 149 G CA -0.000 45.057 45.100 -0.072 0.000 0.671 149 G HN 0.799 nan 8.290 nan 0.000 0.485 150 A N 2.039 124.794 122.820 -0.109 0.000 2.425 150 A HA 0.615 4.934 4.320 -0.000 0.000 0.242 150 A C -1.478 176.019 177.584 -0.146 0.000 1.077 150 A CA -0.178 51.782 52.037 -0.129 0.000 0.781 150 A CB -0.146 18.757 19.000 -0.161 0.000 1.020 150 A HN 0.315 nan 8.150 nan 0.000 0.494 151 P HA 0.251 nan 4.420 nan 0.000 0.271 151 P C -0.612 176.553 177.300 -0.224 0.000 1.226 151 P CA -0.025 62.988 63.100 -0.145 0.000 0.765 151 P CB 0.576 32.205 31.700 -0.118 0.000 0.835 152 V N 5.986 125.792 119.914 -0.180 0.000 2.530 152 V HA 0.190 4.310 4.120 -0.000 0.000 0.282 152 V C -1.858 174.074 176.094 -0.269 0.000 1.048 152 V CA -1.682 60.485 62.300 -0.222 0.000 0.997 152 V CB 0.185 31.927 31.823 -0.134 0.000 0.987 152 V HN 0.517 nan 8.190 nan 0.000 0.477 153 P HA 0.196 nan 4.420 nan 0.000 0.268 153 P C 0.025 177.012 177.300 -0.522 0.000 1.205 153 P CA 0.003 62.774 63.100 -0.549 0.000 0.771 153 P CB 0.455 31.604 31.700 -0.918 0.000 0.858 154 N N 0.195 118.647 118.700 -0.414 0.000 2.241 154 N HA 0.135 4.875 4.740 -0.000 0.000 0.238 154 N C -1.170 174.242 175.510 -0.164 0.000 1.244 154 N CA -0.020 52.861 53.050 -0.282 0.000 0.880 154 N CB 0.317 38.802 38.487 -0.003 0.000 1.179 154 N HN 0.423 nan 8.380 nan 0.000 0.513 155 S N -1.863 113.577 115.700 -0.432 0.000 2.586 155 S HA 0.247 4.717 4.470 -0.000 0.000 0.277 155 S C 0.248 174.918 174.600 0.116 0.000 1.131 155 S CA -0.864 57.401 58.200 0.108 0.000 0.848 155 S CB 1.576 64.866 63.200 0.150 0.000 1.091 155 S HN 0.076 nan 8.310 nan 0.000 0.453 156 R N 0.749 121.392 120.500 0.238 0.000 2.397 156 R HA -0.113 4.227 4.340 -0.000 0.000 0.213 156 R C -0.107 176.105 176.300 -0.146 0.000 1.102 156 R CA 1.944 58.020 56.100 -0.039 0.000 1.040 156 R CB -0.503 29.720 30.300 -0.129 0.000 0.844 156 R HN 0.796 nan 8.270 nan 0.000 0.478 157 D N -2.249 118.187 120.400 0.061 0.000 2.594 157 D HA 0.011 4.651 4.640 -0.000 0.000 0.256 157 D C -0.580 175.873 176.300 0.254 0.000 1.393 157 D CA -0.544 53.526 54.000 0.117 0.000 0.797 157 D CB -0.370 40.486 40.800 0.092 0.000 1.110 157 D HN -0.106 nan 8.370 nan 0.000 0.495 158 D N 0.982 121.599 120.400 0.362 0.000 2.533 158 D HA -0.087 4.553 4.640 -0.000 0.000 0.236 158 D C 1.613 178.122 176.300 0.349 0.000 1.137 158 D CA -0.010 54.170 54.000 0.299 0.000 0.867 158 D CB 0.421 41.268 40.800 0.078 0.000 1.170 158 D HN 0.331 nan 8.370 nan 0.000 0.474 159 Y N 2.513 122.855 120.300 0.070 0.000 2.228 159 Y HA -0.284 4.266 4.550 -0.000 0.000 0.285 159 Y C 1.961 177.878 175.900 0.029 0.000 1.178 159 Y CA 0.996 59.132 58.100 0.060 0.000 1.202 159 Y CB -0.489 37.984 38.460 0.022 0.000 0.974 159 Y HN 0.336 nan 8.280 nan 0.000 0.527 160 A N 1.167 123.637 122.820 -0.583 0.000 1.958 160 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 160 A C 1.549 178.868 177.584 -0.441 0.000 1.178 160 A CA 1.851 53.436 52.037 -0.753 0.000 0.642 160 A CB -1.639 16.895 19.000 -0.777 0.000 0.816 160 A HN 0.814 nan 8.150 nan 0.000 0.453 161 W N 0.121 121.347 121.300 -0.124 0.000 3.096 161 W HA 0.104 4.764 4.660 -0.000 0.000 0.241 161 W C 1.993 178.533 176.519 0.035 0.000 1.316 161 W CA 0.588 57.917 57.345 -0.026 0.000 1.520 161 W CB -0.322 29.128 29.460 -0.017 0.000 1.128 161 W HN 0.465 nan 8.180 nan 0.000 0.707 162 Q N 0.276 120.166 119.800 0.150 0.000 2.369 162 Q HA -0.106 4.234 4.340 -0.000 0.000 0.206 162 Q C 1.612 177.658 176.000 0.076 0.000 0.963 162 Q CA 1.043 56.917 55.803 0.118 0.000 0.894 162 Q CB -0.209 28.575 28.738 0.077 0.000 0.965 162 Q HN 0.096 nan 8.270 nan 0.000 0.475 163 S N -0.023 115.693 115.700 0.026 0.000 3.427 163 S HA -0.230 4.240 4.470 -0.000 0.000 0.373 163 S C 1.035 175.638 174.600 0.004 0.000 0.973 163 S CA 0.287 58.495 58.200 0.013 0.000 1.218 163 S CB -1.321 61.940 63.200 0.102 0.000 0.912 163 S HN 0.718 nan 8.310 nan 0.000 0.483 164 G N 0.440 109.231 108.800 -0.015 0.000 2.462 164 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.220 164 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.220 164 G C 1.259 176.152 174.900 -0.011 0.000 1.121 164 G CA 1.668 46.764 45.100 -0.006 0.000 0.758 164 G HN 1.229 nan 8.290 nan 0.000 0.559 165 T N -4.042 110.499 114.554 -0.021 0.000 3.010 165 T HA 0.191 4.541 4.350 -0.000 0.000 0.253 165 T C 0.762 175.458 174.700 -0.008 0.000 0.939 165 T CA -0.450 61.641 62.100 -0.015 0.000 0.910 165 T CB 0.289 69.146 68.868 -0.017 0.000 1.226 165 T HN -0.009 nan 8.240 nan 0.000 0.508 166 N N 2.302 120.995 118.700 -0.012 0.000 2.371 166 N HA 0.560 5.300 4.740 -0.000 0.000 0.243 166 N C -0.294 175.239 175.510 0.039 0.000 1.287 166 N CA 0.171 53.230 53.050 0.015 0.000 0.911 166 N CB 0.728 39.204 38.487 -0.018 0.000 1.142 166 N HN 0.611 nan 8.380 nan 0.000 0.451 167 A N 0.541 123.406 122.820 0.075 0.000 2.252 167 A HA 0.535 4.855 4.320 -0.000 0.000 0.309 167 A C -0.365 177.301 177.584 0.137 0.000 1.285 167 A CA -0.317 51.748 52.037 0.046 0.000 0.900 167 A CB 0.105 19.072 19.000 -0.055 0.000 1.157 167 A HN 0.462 nan 8.150 nan 0.000 0.536 168 S N 0.668 116.464 115.700 0.161 0.000 2.542 168 S HA 0.678 5.148 4.470 -0.000 0.000 0.293 168 S C -0.868 173.935 174.600 0.338 0.000 1.089 168 S CA -0.601 57.794 58.200 0.324 0.000 0.961 168 S CB 1.820 65.273 63.200 0.422 0.000 1.062 168 S HN 1.266 nan 8.310 nan 0.000 0.483 169 V N 3.542 123.798 119.914 0.570 0.000 2.709 169 V HA 0.749 4.869 4.120 -0.000 0.000 0.308 169 V C -2.035 174.599 176.094 0.900 0.000 1.062 169 V CA -0.624 62.021 62.300 0.576 0.000 0.901 169 V CB 1.340 33.483 31.823 0.533 0.000 1.003 169 V HN 0.739 nan 8.190 nan 0.000 0.425 170 F N 5.144 125.300 119.950 0.344 0.000 2.492 170 F HA 0.702 5.229 4.527 -0.000 0.000 0.327 170 F C -0.430 175.604 175.800 0.390 0.000 1.079 170 F CA -1.565 56.636 58.000 0.334 0.000 0.967 170 F CB 1.814 40.931 39.000 0.195 0.000 1.169 170 F HN 0.734 nan 8.300 nan 0.000 0.472 171 W N 4.670 126.177 121.300 0.345 0.000 3.097 171 W HA 0.548 5.208 4.660 -0.000 0.000 0.335 171 W C -1.632 174.951 176.519 0.107 0.000 1.114 171 W CA -0.597 56.878 57.345 0.218 0.000 1.231 171 W CB 1.485 31.086 29.460 0.236 0.000 1.388 171 W HN 0.604 nan 8.180 nan 0.000 0.485 172 Q N 3.633 122.731 119.800 -1.170 0.000 2.433 172 Q HA 0.345 4.685 4.340 -0.000 0.000 0.279 172 Q C -0.550 174.371 176.000 -1.798 0.000 1.105 172 Q CA -1.083 54.036 55.803 -1.140 0.000 0.815 172 Q CB 1.970 30.379 28.738 -0.549 0.000 1.403 172 Q HN 0.569 nan 8.270 nan 0.000 0.435 173 H N 0.017 118.393 119.070 -1.156 0.000 3.157 173 H HA 0.049 4.605 4.556 -0.000 0.000 0.299 173 H C 0.750 175.816 175.328 -0.437 0.000 0.961 173 H CA 2.405 58.072 56.048 -0.636 0.000 1.428 173 H CB 0.069 29.662 29.762 -0.282 0.000 1.459 173 H HN 1.008 nan 8.280 nan 0.000 0.566 174 G N 3.705 112.066 108.800 -0.731 0.000 2.313 174 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.215 174 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.215 174 G C 0.421 175.129 174.900 -0.319 0.000 1.023 174 G CA 0.232 45.021 45.100 -0.518 0.000 0.626 174 G HN 0.742 nan 8.290 nan 0.000 0.503 175 Q N 1.585 121.144 119.800 -0.401 0.000 2.361 175 Q HA 0.531 4.871 4.340 -0.000 0.000 0.276 175 Q C 0.695 176.688 176.000 -0.011 0.000 1.022 175 Q CA 0.376 56.029 55.803 -0.250 0.000 0.898 175 Q CB 0.674 29.174 28.738 -0.396 0.000 1.246 175 Q HN 1.055 nan 8.270 nan 0.000 0.410 176 A N 3.852 126.686 122.820 0.024 0.000 2.351 176 A HA 0.216 4.536 4.320 -0.000 0.000 0.257 176 A C -1.010 176.655 177.584 0.135 0.000 1.087 176 A CA -0.409 51.629 52.037 0.002 0.000 0.798 176 A CB 0.030 19.054 19.000 0.041 0.000 1.033 176 A HN 0.759 nan 8.150 nan 0.000 0.488 177 Y N 1.342 121.735 120.300 0.155 0.000 2.981 177 Y HA 0.006 4.556 4.550 -0.000 0.000 0.359 177 Y C -1.464 174.473 175.900 0.062 0.000 1.271 177 Y CA -0.005 58.124 58.100 0.048 0.000 1.617 177 Y CB -0.798 37.630 38.460 -0.054 0.000 1.154 177 Y HN 0.481 nan 8.280 nan 0.000 0.570 178 P HA 0.343 nan 4.420 nan 0.000 0.276 178 P C -0.679 176.615 177.300 -0.011 0.000 1.244 178 P CA -0.641 62.535 63.100 0.126 0.000 0.801 178 P CB 1.813 33.602 31.700 0.148 0.000 1.006 179 R N 1.336 121.818 120.500 -0.031 0.000 2.664 179 R HA 0.506 4.846 4.340 -0.000 0.000 0.260 179 R C -1.757 174.499 176.300 -0.072 0.000 1.062 179 R CA -0.528 55.472 56.100 -0.167 0.000 0.902 179 R CB 0.895 31.138 30.300 -0.096 0.000 1.258 179 R HN 0.452 nan 8.270 nan 0.000 0.465 180 F N -0.707 119.270 119.950 0.045 0.000 2.869 180 F HA 0.779 5.306 4.527 -0.000 0.000 0.325 180 F C -1.506 174.308 175.800 0.024 0.000 1.184 180 F CA -1.279 56.746 58.000 0.041 0.000 0.951 180 F CB 1.112 40.143 39.000 0.052 0.000 1.421 180 F HN 0.370 nan 8.300 nan 0.000 0.501 181 S N 0.911 116.913 115.700 0.503 0.000 2.542 181 S HA 0.834 5.304 4.470 -0.000 0.000 0.293 181 S C -1.281 173.443 174.600 0.207 0.000 1.089 181 S CA -0.657 57.721 58.200 0.296 0.000 0.961 181 S CB 1.843 65.139 63.200 0.159 0.000 1.062 181 S HN 0.674 nan 8.310 nan 0.000 0.483 182 L N 3.186 124.512 121.223 0.171 0.000 2.438 182 L HA 0.477 4.817 4.340 -0.000 0.000 0.270 182 L C -2.586 174.349 176.870 0.107 0.000 0.972 182 L CA -2.260 52.626 54.840 0.075 0.000 0.831 182 L CB 2.930 45.042 42.059 0.088 0.000 1.273 182 L HN 0.399 nan 8.230 nan 0.000 0.405 183 P HA 0.033 nan 4.420 nan 0.000 0.282 183 P C -0.254 177.139 177.300 0.155 0.000 1.274 183 P CA -0.230 62.946 63.100 0.127 0.000 0.770 183 P CB 0.439 32.188 31.700 0.082 0.000 0.867 184 F N 4.701 124.680 119.950 0.048 0.000 2.293 184 F HA -0.222 4.305 4.527 -0.000 0.000 0.433 184 F C 0.213 176.016 175.800 0.005 0.000 0.900 184 F CA 0.470 58.460 58.000 -0.017 0.000 1.106 184 F CB 0.159 39.042 39.000 -0.194 0.000 0.859 184 F HN 0.243 nan 8.300 nan 0.000 0.525 185 L N 3.842 124.798 121.223 -0.444 0.000 2.541 185 L HA 0.232 4.572 4.340 -0.000 0.000 0.189 185 L C 1.468 178.062 176.870 -0.460 0.000 1.374 185 L CA -0.106 54.567 54.840 -0.278 0.000 2.938 185 L CB -1.326 40.652 42.059 -0.136 0.000 2.789 185 L HN 0.831 nan 8.230 nan 0.000 1.068 186 S N -0.643 114.891 115.700 -0.278 0.000 3.496 186 S HA -0.165 4.305 4.470 -0.000 0.000 0.772 186 S C 0.149 174.720 174.600 -0.049 0.000 2.088 186 S CA 0.629 58.727 58.200 -0.170 0.000 2.057 186 S CB -0.211 62.840 63.200 -0.249 0.000 0.305 186 S HN 0.837 nan 8.310 nan 0.000 1.046 187 V N -0.211 119.715 119.914 0.019 0.000 3.176 187 V HA 0.824 4.944 4.120 -0.000 0.000 0.332 187 V C 0.446 176.577 176.094 0.061 0.000 1.414 187 V CA 0.617 62.943 62.300 0.043 0.000 1.133 187 V CB -0.439 31.396 31.823 0.020 0.000 1.088 187 V HN 1.496 nan 8.190 nan 0.000 0.473 188 A N -0.463 122.412 122.820 0.093 0.000 2.485 188 A HA 0.755 5.075 4.320 -0.000 0.000 0.292 188 A C 0.954 178.577 177.584 0.064 0.000 1.147 188 A CA 0.291 52.361 52.037 0.055 0.000 0.750 188 A CB 1.385 20.423 19.000 0.064 0.000 1.331 188 A HN -0.013 nan 8.150 nan 0.000 0.419 189 S N -0.821 114.816 115.700 -0.105 0.000 2.400 189 S HA 0.152 4.622 4.470 -0.000 0.000 0.232 189 S C 0.843 175.249 174.600 -0.324 0.000 1.025 189 S CA 1.725 59.773 58.200 -0.252 0.000 0.993 189 S CB -0.280 62.702 63.200 -0.364 0.000 0.808 189 S HN 1.452 nan 8.310 nan 0.000 0.478 190 A N -0.438 122.279 122.820 -0.172 0.000 2.587 190 A HA 0.670 4.990 4.320 -0.000 0.000 0.293 190 A C -1.615 176.009 177.584 0.066 0.000 1.087 190 A CA -0.766 51.229 52.037 -0.070 0.000 0.692 190 A CB 0.526 19.365 19.000 -0.268 0.000 1.291 190 A HN 0.150 nan 8.150 nan 0.000 0.407 191 Y N 0.424 120.891 120.300 0.279 0.000 2.544 191 Y HA 0.230 4.780 4.550 -0.000 0.000 0.330 191 Y C -0.050 175.952 175.900 0.170 0.000 1.136 191 Y CA 0.271 58.452 58.100 0.135 0.000 1.417 191 Y CB -0.355 38.177 38.460 0.120 0.000 1.229 191 Y HN 0.475 nan 8.280 nan 0.000 0.532 192 Y N 3.644 124.109 120.300 0.275 0.000 2.436 192 Y HA -0.021 4.529 4.550 -0.000 0.000 0.336 192 Y C 1.356 177.357 175.900 0.167 0.000 1.049 192 Y CA -0.229 57.981 58.100 0.184 0.000 1.294 192 Y CB 0.624 39.085 38.460 0.001 0.000 1.179 192 Y HN 0.610 nan 8.280 nan 0.000 0.520 193 M N 2.391 122.201 119.600 0.349 0.000 2.236 193 M HA -0.005 4.475 4.480 -0.000 0.000 0.266 193 M C -0.411 176.031 176.300 0.237 0.000 1.070 193 M CA 1.189 56.715 55.300 0.376 0.000 1.137 193 M CB -0.349 32.603 32.600 0.587 0.000 1.378 193 M HN 0.415 nan 8.290 nan 0.000 0.426 194 F N -1.901 118.101 119.950 0.086 0.000 2.640 194 F HA 0.466 4.993 4.527 -0.000 0.000 0.324 194 F C -0.812 175.067 175.800 0.133 0.000 1.077 194 F CA -1.731 56.306 58.000 0.062 0.000 0.965 194 F CB 1.133 40.145 39.000 0.021 0.000 1.351 194 F HN -0.127 nan 8.300 nan 0.000 0.487 195 Y N 0.800 121.104 120.300 0.007 0.000 2.278 195 Y HA 0.175 4.725 4.550 -0.000 0.000 0.328 195 Y C -0.302 175.404 175.900 -0.323 0.000 1.166 195 Y CA -0.752 57.245 58.100 -0.172 0.000 1.211 195 Y CB 0.927 39.189 38.460 -0.330 0.000 1.167 195 Y HN 0.608 nan 8.280 nan 0.000 0.434 196 D N 3.591 123.785 120.400 -0.342 0.000 2.652 196 D HA 0.225 4.865 4.640 -0.000 0.000 0.247 196 D C 0.194 176.237 176.300 -0.428 0.000 1.232 196 D CA 0.667 54.489 54.000 -0.296 0.000 0.863 196 D CB -0.132 40.651 40.800 -0.028 0.000 1.023 196 D HN 0.704 nan 8.370 nan 0.000 0.474 197 G N -0.920 107.328 108.800 -0.921 0.000 2.680 197 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 197 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 197 G C -1.314 173.269 174.900 -0.528 0.000 1.355 197 G CA -0.597 44.070 45.100 -0.722 0.000 0.903 197 G HN 0.095 nan 8.290 nan 0.000 0.474 198 Y N -1.007 119.222 120.300 -0.118 0.000 2.782 198 Y HA 0.504 5.054 4.550 -0.000 0.000 0.329 198 Y C 0.500 176.416 175.900 0.027 0.000 1.192 198 Y CA -0.597 57.511 58.100 0.012 0.000 1.216 198 Y CB 1.074 39.563 38.460 0.049 0.000 1.447 198 Y HN 0.443 nan 8.280 nan 0.000 0.616 199 D N -0.039 120.513 120.400 0.254 0.000 2.411 199 D HA 0.046 4.686 4.640 -0.000 0.000 0.251 199 D C 0.662 177.022 176.300 0.100 0.000 1.201 199 D CA 0.115 54.196 54.000 0.134 0.000 0.996 199 D CB 0.872 41.737 40.800 0.108 0.000 1.101 199 D HN 0.527 nan 8.370 nan 0.000 0.504 200 E N -0.392 119.845 120.200 0.062 0.000 2.401 200 E HA -0.122 4.228 4.350 -0.000 0.000 0.199 200 E C 0.182 176.798 176.600 0.027 0.000 1.023 200 E CA 0.718 57.142 56.400 0.039 0.000 0.859 200 E CB 0.255 29.970 29.700 0.026 0.000 0.780 200 E HN 0.409 nan 8.360 nan 0.000 0.523 201 Q N 0.645 120.466 119.800 0.035 0.000 2.182 201 Q HA 0.075 4.415 4.340 -0.000 0.000 0.305 201 Q C -0.997 175.017 176.000 0.022 0.000 0.880 201 Q CA -0.247 55.568 55.803 0.021 0.000 1.131 201 Q CB 0.562 29.312 28.738 0.020 0.000 1.237 201 Q HN 0.043 nan 8.270 nan 0.000 0.447 202 D N 2.073 122.484 120.400 0.017 0.000 2.720 202 D HA -0.221 4.419 4.640 -0.000 0.000 0.229 202 D C -0.418 175.899 176.300 0.028 0.000 1.198 202 D CA 1.310 55.273 54.000 -0.060 0.000 0.639 202 D CB -0.755 39.943 40.800 -0.171 0.000 1.003 202 D HN 0.394 nan 8.370 nan 0.000 0.411 203 Q N -0.462 119.477 119.800 0.231 0.000 2.353 203 Q HA 0.479 4.819 4.340 -0.000 0.000 0.275 203 Q C -0.301 175.855 176.000 0.260 0.000 1.029 203 Q CA -0.763 55.185 55.803 0.243 0.000 0.848 203 Q CB 1.277 30.082 28.738 0.111 0.000 1.390 203 Q HN 0.101 nan 8.270 nan 0.000 0.401 204 N N 1.593 120.434 118.700 0.235 0.000 3.049 204 N HA -0.214 4.526 4.740 -0.000 0.000 0.243 204 N C -1.310 174.224 175.510 0.040 0.000 1.053 204 N CA 0.416 53.537 53.050 0.117 0.000 0.869 204 N CB -1.182 37.340 38.487 0.059 0.000 1.114 204 N HN 0.757 nan 8.380 nan 0.000 0.547 205 Y N 1.559 121.728 120.300 -0.219 0.000 2.725 205 Y HA 0.120 4.670 4.550 -0.000 0.000 0.408 205 Y C 0.938 176.682 175.900 -0.260 0.000 1.367 205 Y CA 1.717 59.453 58.100 -0.607 0.000 1.794 205 Y CB -0.596 37.396 38.460 -0.780 0.000 1.220 205 Y HN 0.297 nan 8.280 nan 0.000 0.477 206 G N 3.119 111.672 108.800 -0.412 0.000 2.442 206 G HA2 0.202 4.162 3.960 -0.000 0.000 0.296 206 G HA3 0.202 4.162 3.960 -0.000 0.000 0.296 206 G C 0.315 175.108 174.900 -0.179 0.000 1.564 206 G CA -0.302 44.635 45.100 -0.272 0.000 0.828 206 G HN 0.722 nan 8.290 nan 0.000 0.571 207 T N -1.205 113.249 114.554 -0.168 0.000 2.848 207 T HA -0.097 4.253 4.350 -0.000 0.000 0.269 207 T C 2.450 176.896 174.700 -0.424 0.000 1.081 207 T CA 2.531 64.510 62.100 -0.201 0.000 1.125 207 T CB -0.244 68.547 68.868 -0.128 0.000 0.848 207 T HN 1.636 nan 8.240 nan 0.000 0.503 208 A N 1.951 124.479 122.820 -0.486 0.000 2.019 208 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 208 A C 2.417 179.776 177.584 -0.376 0.000 1.164 208 A CA 1.496 53.139 52.037 -0.656 0.000 0.644 208 A CB -0.836 17.986 19.000 -0.295 0.000 0.805 208 A HN 0.615 nan 8.150 nan 0.000 0.449 209 N N -0.369 118.190 118.700 -0.235 0.000 2.258 209 N HA -0.149 4.591 4.740 -0.000 0.000 0.187 209 N C 1.730 177.112 175.510 -0.213 0.000 1.012 209 N CA 2.189 55.149 53.050 -0.151 0.000 0.870 209 N CB -0.105 38.377 38.487 -0.009 0.000 0.977 209 N HN 0.790 nan 8.380 nan 0.000 0.434 210 T N -3.094 111.273 114.554 -0.312 0.000 3.138 210 T HA 0.132 4.482 4.350 -0.000 0.000 0.245 210 T C 0.985 175.554 174.700 -0.219 0.000 0.982 210 T CA -0.235 61.693 62.100 -0.286 0.000 1.134 210 T CB -0.283 68.337 68.868 -0.414 0.000 1.032 210 T HN -0.116 nan 8.240 nan 0.000 0.442 211 N N 3.070 121.610 118.700 -0.267 0.000 2.523 211 N HA 0.143 4.883 4.740 -0.000 0.000 0.208 211 N C -0.118 175.252 175.510 -0.232 0.000 1.313 211 N CA -0.017 52.897 53.050 -0.226 0.000 0.853 211 N CB -0.807 37.559 38.487 -0.201 0.000 1.090 211 N HN 0.436 nan 8.380 nan 0.000 0.463 212 N N 1.108 119.678 118.700 -0.217 0.000 2.431 212 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 212 N C 0.593 176.012 175.510 -0.152 0.000 1.184 212 N CA 0.155 53.096 53.050 -0.182 0.000 0.943 212 N CB 0.457 38.851 38.487 -0.156 0.000 1.080 212 N HN 0.007 nan 8.380 nan 0.000 0.477 213 M N 1.871 121.375 119.600 -0.159 0.000 2.313 213 M HA 0.285 4.765 4.480 -0.000 0.000 0.273 213 M C 1.025 177.278 176.300 -0.078 0.000 1.049 213 M CA -0.034 55.208 55.300 -0.097 0.000 1.004 213 M CB -0.836 31.704 32.600 -0.099 0.000 1.461 213 M HN 0.638 nan 8.290 nan 0.000 0.514 214 G N 1.126 109.824 108.800 -0.171 0.000 2.545 214 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 214 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 214 G C -0.839 173.871 174.900 -0.317 0.000 1.314 214 G CA -0.436 44.508 45.100 -0.261 0.000 0.906 214 G HN 0.412 nan 8.290 nan 0.000 0.563 215 S N -1.086 114.379 115.700 -0.391 0.000 2.556 215 S HA 0.682 5.152 4.470 -0.000 0.000 0.271 215 S C -1.001 173.478 174.600 -0.202 0.000 1.135 215 S CA -0.502 57.523 58.200 -0.292 0.000 0.858 215 S CB 2.077 65.142 63.200 -0.225 0.000 1.114 215 S HN 1.574 nan 8.310 nan 0.000 0.468 216 L N 1.536 122.783 121.223 0.040 0.000 2.309 216 L HA 0.793 5.133 4.340 -0.000 0.000 0.282 216 L C -1.245 175.778 176.870 0.255 0.000 1.036 216 L CA -0.167 54.810 54.840 0.229 0.000 0.806 216 L CB 0.585 42.924 42.059 0.466 0.000 1.220 216 L HN 0.925 nan 8.230 nan 0.000 0.429 217 C N 2.805 122.259 119.300 0.256 0.000 2.547 217 C HA 0.834 5.294 4.460 -0.000 0.000 0.313 217 C C -0.117 175.146 174.990 0.454 0.000 1.191 217 C CA -0.775 58.423 59.018 0.300 0.000 1.474 217 C CB 1.140 28.913 27.740 0.053 0.000 2.081 217 C HN 0.924 nan 8.230 nan 0.000 0.476 218 S N 1.905 117.856 115.700 0.418 0.000 2.600 218 S HA 0.990 5.460 4.470 -0.000 0.000 0.300 218 S C -0.953 173.645 174.600 -0.004 0.000 1.087 218 S CA -0.841 57.388 58.200 0.050 0.000 0.965 218 S CB 1.843 64.918 63.200 -0.207 0.000 1.089 218 S HN 1.015 nan 8.310 nan 0.000 0.496 219 R N 0.258 120.456 120.500 -0.502 0.000 2.633 219 R HA 0.508 4.848 4.340 -0.000 0.000 0.256 219 R C -1.496 174.435 176.300 -0.615 0.000 1.131 219 R CA -0.637 55.060 56.100 -0.673 0.000 0.994 219 R CB 0.034 29.407 30.300 -1.546 0.000 1.261 219 R HN 0.835 nan 8.270 nan 0.000 0.446 220 I N 4.145 124.469 120.570 -0.410 0.000 2.556 220 I HA 0.076 4.246 4.170 -0.000 0.000 0.284 220 I C 0.109 176.023 176.117 -0.338 0.000 1.114 220 I CA -0.249 60.867 61.300 -0.306 0.000 1.418 220 I CB 1.141 39.033 38.000 -0.180 0.000 1.394 220 I HN 0.675 nan 8.210 nan 0.000 0.552 221 V N 5.041 124.777 119.914 -0.297 0.000 2.500 221 V HA -0.074 4.046 4.120 -0.000 0.000 0.243 221 V C 1.141 177.183 176.094 -0.087 0.000 1.039 221 V CA 0.837 62.990 62.300 -0.246 0.000 1.053 221 V CB -0.977 30.684 31.823 -0.270 0.000 0.695 221 V HN 0.866 nan 8.190 nan 0.000 0.463 222 T N 2.070 116.588 114.554 -0.060 0.000 2.819 222 T HA -0.003 4.347 4.350 -0.000 0.000 0.282 222 T C 0.141 174.902 174.700 0.102 0.000 1.013 222 T CA 0.474 62.571 62.100 -0.005 0.000 1.159 222 T CB 0.380 69.193 68.868 -0.091 0.000 1.007 222 T HN 0.369 nan 8.240 nan 0.000 0.514 223 E N 1.997 122.247 120.200 0.083 0.000 2.376 223 E HA 0.190 4.540 4.350 -0.000 0.000 0.254 223 E C 0.079 176.642 176.600 -0.061 0.000 1.213 223 E CA -0.515 55.969 56.400 0.139 0.000 0.945 223 E CB 0.453 30.186 29.700 0.054 0.000 1.057 223 E HN 0.431 nan 8.360 nan 0.000 0.479 224 K N 2.200 122.392 120.400 -0.346 0.000 2.511 224 K HA -0.085 4.235 4.320 -0.000 0.000 0.277 224 K C 0.232 176.628 176.600 -0.341 0.000 1.025 224 K CA 0.700 56.484 56.287 -0.838 0.000 1.112 224 K CB -0.244 32.011 32.500 -0.408 0.000 0.859 224 K HN 0.563 nan 8.250 nan 0.000 0.485 225 H N 0.932 119.666 119.070 -0.560 0.000 4.181 225 H HA 0.302 4.858 4.556 -0.000 0.000 0.406 225 H C 0.334 175.504 175.328 -0.263 0.000 1.526 225 H CA -0.620 55.262 56.048 -0.277 0.000 1.012 225 H CB 0.356 30.038 29.762 -0.133 0.000 1.221 225 H HN 0.313 nan 8.280 nan 0.000 0.765 226 I N 0.249 120.432 120.570 -0.646 0.000 3.565 226 I HA 0.071 4.241 4.170 -0.000 0.000 0.287 226 I C 0.300 176.011 176.117 -0.678 0.000 1.193 226 I CA 0.330 61.224 61.300 -0.676 0.000 1.402 226 I CB -0.559 36.982 38.000 -0.765 0.000 1.284 226 I HN 0.458 nan 8.210 nan 0.000 0.454 227 H N 2.442 121.289 119.070 -0.371 0.000 2.594 227 H HA 0.264 4.820 4.556 -0.000 0.000 0.304 227 H C 0.058 175.298 175.328 -0.147 0.000 1.068 227 H CA -0.420 55.535 56.048 -0.154 0.000 1.308 227 H CB 1.181 30.939 29.762 -0.006 0.000 1.409 227 H HN 0.009 nan 8.280 nan 0.000 0.460 228 K N 2.790 123.166 120.400 -0.039 0.000 2.382 228 K HA 0.282 4.602 4.320 -0.000 0.000 0.275 228 K C -0.137 176.449 176.600 -0.024 0.000 1.009 228 K CA -0.227 56.039 56.287 -0.035 0.000 0.970 228 K CB 0.470 32.932 32.500 -0.063 0.000 0.934 228 K HN 0.512 nan 8.250 nan 0.000 0.479 229 V N -0.091 119.810 119.914 -0.022 0.000 3.258 229 V HA 0.442 4.562 4.120 -0.000 0.000 0.298 229 V C -1.616 174.484 176.094 0.009 0.000 1.489 229 V CA -1.031 61.238 62.300 -0.052 0.000 1.062 229 V CB 1.591 33.451 31.823 0.062 0.000 1.116 229 V HN 0.975 nan 8.190 nan 0.000 0.464 230 H N 0.224 119.318 119.070 0.040 0.000 2.679 230 H HA 0.741 5.297 4.556 -0.000 0.000 0.360 230 H C -1.508 173.835 175.328 0.024 0.000 1.105 230 H CA -0.778 55.283 56.048 0.023 0.000 1.196 230 H CB 2.250 32.017 29.762 0.007 0.000 1.636 230 H HN 0.562 nan 8.280 nan 0.000 0.531 231 I N 3.136 123.786 120.570 0.133 0.000 2.330 231 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 231 I C -0.376 175.750 176.117 0.015 0.000 1.001 231 I CA -0.560 60.784 61.300 0.073 0.000 1.193 231 I CB 1.224 39.266 38.000 0.071 0.000 1.345 231 I HN 0.505 nan 8.210 nan 0.000 0.461 232 M N 7.358 126.954 119.600 -0.007 0.000 2.808 232 M HA 0.316 4.796 4.480 -0.000 0.000 0.225 232 M C -0.472 175.776 176.300 -0.088 0.000 1.103 232 M CA -0.511 54.756 55.300 -0.055 0.000 0.982 232 M CB -0.040 32.532 32.600 -0.047 0.000 1.314 232 M HN 0.530 nan 8.290 nan 0.000 0.505 233 T N 1.692 116.196 114.554 -0.085 0.000 2.751 233 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 233 T C 0.291 174.889 174.700 -0.170 0.000 0.919 233 T CA -0.344 61.681 62.100 -0.126 0.000 1.136 233 T CB 0.050 68.913 68.868 -0.008 0.000 0.875 233 T HN 0.534 nan 8.240 nan 0.000 0.532 234 R N 2.516 122.932 120.500 -0.140 0.000 2.428 234 R HA 0.609 4.949 4.340 -0.000 0.000 0.294 234 R C -0.236 175.988 176.300 -0.128 0.000 1.000 234 R CA -0.738 55.271 56.100 -0.152 0.000 0.960 234 R CB 1.274 31.585 30.300 0.018 0.000 1.076 234 R HN 0.618 nan 8.270 nan 0.000 0.475 235 I N 2.835 123.215 120.570 -0.316 0.000 2.404 235 I HA 0.324 4.494 4.170 -0.000 0.000 0.293 235 I C -0.969 174.903 176.117 -0.408 0.000 0.992 235 I CA -0.678 60.479 61.300 -0.238 0.000 1.149 235 I CB 1.107 38.988 38.000 -0.198 0.000 1.315 235 I HN 0.428 nan 8.210 nan 0.000 0.446 236 Y N 4.280 124.513 120.300 -0.112 0.000 2.462 236 Y HA 0.498 5.048 4.550 -0.000 0.000 0.346 236 Y C -0.185 175.711 175.900 -0.008 0.000 0.976 236 Y CA -0.684 57.374 58.100 -0.070 0.000 1.044 236 Y CB 1.662 40.055 38.460 -0.111 0.000 1.230 236 Y HN 0.454 nan 8.280 nan 0.000 0.455 237 H N 3.307 122.413 119.070 0.061 0.000 2.840 237 H HA 0.388 4.944 4.556 -0.000 0.000 0.340 237 H C -1.767 173.585 175.328 0.039 0.000 1.004 237 H CA -0.936 55.133 56.048 0.035 0.000 1.288 237 H CB 1.828 31.599 29.762 0.014 0.000 1.607 237 H HN 0.769 nan 8.280 nan 0.000 0.522 238 K N 3.631 123.846 120.400 -0.307 0.000 2.244 238 K HA 0.674 4.994 4.320 -0.000 0.000 0.260 238 K C -0.939 175.392 176.600 -0.447 0.000 0.951 238 K CA -0.785 55.382 56.287 -0.199 0.000 0.826 238 K CB 1.159 33.588 32.500 -0.118 0.000 1.108 238 K HN 0.624 nan 8.250 nan 0.000 0.433 239 A N 4.609 127.325 122.820 -0.172 0.000 2.320 239 A HA 0.334 4.654 4.320 -0.000 0.000 0.287 239 A C -0.774 176.724 177.584 -0.142 0.000 1.181 239 A CA -0.360 51.543 52.037 -0.224 0.000 0.831 239 A CB 0.323 19.042 19.000 -0.469 0.000 1.102 239 A HN 0.735 nan 8.150 nan 0.000 0.513 240 K N 1.181 121.542 120.400 -0.065 0.000 2.259 240 K HA 0.483 4.803 4.320 -0.000 0.000 0.249 240 K C -0.978 175.580 176.600 -0.071 0.000 0.942 240 K CA -0.887 55.269 56.287 -0.217 0.000 0.816 240 K CB 1.240 33.382 32.500 -0.596 0.000 1.155 240 K HN 0.932 nan 8.250 nan 0.000 0.428 241 H N -1.010 118.114 119.070 0.090 0.000 2.841 241 H HA -0.124 4.432 4.556 -0.000 0.000 0.334 241 H C -0.910 174.477 175.328 0.098 0.000 1.119 241 H CA -0.577 55.516 56.048 0.074 0.000 1.109 241 H CB -1.457 28.353 29.762 0.080 0.000 1.614 241 H HN 0.081 nan 8.280 nan 0.000 0.397 242 V N 2.282 122.279 119.914 0.139 0.000 2.483 242 V HA 0.419 4.539 4.120 -0.000 0.000 0.295 242 V C 0.442 176.509 176.094 -0.046 0.000 1.035 242 V CA -0.348 62.005 62.300 0.089 0.000 0.896 242 V CB 2.056 33.876 31.823 -0.004 0.000 0.986 242 V HN 0.372 nan 8.190 nan 0.000 0.447 243 K N 2.609 122.963 120.400 -0.077 0.000 2.477 243 K HA 0.921 5.241 4.320 -0.000 0.000 0.255 243 K C -1.014 175.287 176.600 -0.499 0.000 0.952 243 K CA -0.703 55.348 56.287 -0.392 0.000 0.826 243 K CB 2.786 35.029 32.500 -0.428 0.000 1.331 243 K HN 0.807 nan 8.250 nan 0.000 0.437 244 A N 1.550 123.787 122.820 -0.972 0.000 2.612 244 A HA 0.732 5.052 4.320 -0.000 0.000 0.293 244 A C -2.024 175.229 177.584 -0.553 0.000 1.075 244 A CA -0.808 50.891 52.037 -0.564 0.000 0.680 244 A CB 1.293 19.854 19.000 -0.732 0.000 1.279 244 A HN 0.671 nan 8.150 nan 0.000 0.411 245 W N -0.885 120.437 121.300 0.036 0.000 3.029 245 W HA 0.458 5.118 4.660 -0.000 0.000 0.339 245 W C -0.542 176.137 176.519 0.267 0.000 1.198 245 W CA -0.590 56.835 57.345 0.133 0.000 1.148 245 W CB 1.555 31.107 29.460 0.154 0.000 1.451 245 W HN 1.162 nan 8.180 nan 0.000 0.564 246 C N 2.542 122.126 119.300 0.473 0.000 2.594 246 C HA -0.157 4.303 4.460 -0.000 0.000 0.258 246 C C -1.832 173.343 174.990 0.307 0.000 1.074 246 C CA -1.084 58.136 59.018 0.335 0.000 2.731 246 C CB -2.681 25.256 27.740 0.328 0.000 1.633 246 C HN 0.083 nan 8.230 nan 0.000 0.391 247 P HA 0.493 nan 4.420 nan 0.000 0.278 247 P C -0.037 177.259 177.300 -0.006 0.000 1.238 247 P CA 0.364 63.563 63.100 0.164 0.000 0.794 247 P CB 0.753 32.535 31.700 0.136 0.000 0.955 248 R N 1.921 122.346 120.500 -0.125 0.000 2.888 248 R HA 0.603 4.943 4.340 -0.000 0.000 0.266 248 R C -2.236 173.979 176.300 -0.141 0.000 1.020 248 R CA -2.261 53.745 56.100 -0.157 0.000 0.963 248 R CB 0.432 30.556 30.300 -0.294 0.000 1.197 248 R HN 0.363 nan 8.270 nan 0.000 0.481 249 P HA 0.072 nan 4.420 nan 0.000 0.269 249 P C -2.355 174.908 177.300 -0.061 0.000 1.215 249 P CA -0.935 62.117 63.100 -0.081 0.000 0.780 249 P CB -0.204 31.456 31.700 -0.066 0.000 0.898 250 P HA 0.156 nan 4.420 nan 0.000 0.272 250 P C -0.059 177.246 177.300 0.009 0.000 1.240 250 P CA -0.311 62.786 63.100 -0.003 0.000 0.791 250 P CB 0.492 32.186 31.700 -0.011 0.000 0.978 251 R N 0.933 121.453 120.500 0.033 0.000 2.489 251 R HA 0.277 4.617 4.340 -0.000 0.000 0.287 251 R C 1.022 177.255 176.300 -0.111 0.000 1.053 251 R CA 0.719 56.780 56.100 -0.065 0.000 1.036 251 R CB -0.431 29.730 30.300 -0.231 0.000 0.966 251 R HN 0.549 nan 8.270 nan 0.000 0.432 252 A N 5.291 128.040 122.820 -0.118 0.000 1.956 252 A HA 0.217 4.537 4.320 -0.000 0.000 0.212 252 A C 0.292 177.824 177.584 -0.086 0.000 1.188 252 A CA 0.668 52.654 52.037 -0.085 0.000 0.675 252 A CB -0.184 18.774 19.000 -0.069 0.000 0.845 252 A HN 0.583 nan 8.150 nan 0.000 0.455 253 L N -2.396 118.758 121.223 -0.114 0.000 2.211 253 L HA 0.517 4.857 4.340 -0.000 0.000 0.259 253 L C -0.059 176.704 176.870 -0.178 0.000 1.031 253 L CA -1.199 53.592 54.840 -0.083 0.000 0.877 253 L CB 0.294 42.366 42.059 0.021 0.000 1.457 253 L HN 0.014 nan 8.230 nan 0.000 0.466 254 E N -0.218 119.926 120.200 -0.094 0.000 2.436 254 E HA 0.059 4.409 4.350 -0.000 0.000 0.262 254 E C -1.478 175.063 176.600 -0.099 0.000 1.063 254 E CA 0.342 56.686 56.400 -0.093 0.000 0.944 254 E CB 0.370 30.070 29.700 0.000 0.000 0.950 254 E HN 0.290 nan 8.360 nan 0.000 0.444 255 Y N 0.817 121.146 120.300 0.048 0.000 2.316 255 Y HA -0.002 4.548 4.550 -0.000 0.000 0.331 255 Y C 1.767 177.691 175.900 0.040 0.000 1.083 255 Y CA -0.310 57.816 58.100 0.044 0.000 1.206 255 Y CB 1.162 39.627 38.460 0.008 0.000 1.195 255 Y HN 0.593 nan 8.280 nan 0.000 0.497 256 T N 1.131 115.825 114.554 0.233 0.000 2.739 256 T HA 0.205 4.555 4.350 -0.000 0.000 0.246 256 T C 0.425 175.185 174.700 0.100 0.000 1.058 256 T CA 0.274 62.456 62.100 0.136 0.000 1.184 256 T CB 0.065 69.004 68.868 0.119 0.000 0.887 256 T HN 0.530 nan 8.240 nan 0.000 0.408 257 R N 0.480 121.032 120.500 0.087 0.000 2.912 257 R HA 0.802 5.142 4.340 -0.000 0.000 0.262 257 R C -0.939 175.337 176.300 -0.041 0.000 1.057 257 R CA -1.089 55.025 56.100 0.022 0.000 0.981 257 R CB 1.402 31.718 30.300 0.026 0.000 1.201 257 R HN 0.424 nan 8.270 nan 0.000 0.484 258 A N 0.508 123.255 122.820 -0.121 0.000 2.351 258 A HA 0.272 4.592 4.320 -0.000 0.000 0.257 258 A C -0.072 177.395 177.584 -0.195 0.000 1.087 258 A CA -0.154 51.713 52.037 -0.283 0.000 0.798 258 A CB -0.225 18.510 19.000 -0.440 0.000 1.033 258 A HN 0.969 nan 8.150 nan 0.000 0.488 259 H N -1.260 117.709 119.070 -0.168 0.000 3.366 259 H HA -0.148 4.408 4.556 -0.000 0.000 0.233 259 H C 0.123 175.370 175.328 -0.136 0.000 1.102 259 H CA 1.864 57.810 56.048 -0.169 0.000 1.184 259 H CB -1.013 28.666 29.762 -0.138 0.000 1.216 259 H HN 0.718 nan 8.280 nan 0.000 0.317 260 R N -0.300 120.196 120.500 -0.006 0.000 2.686 260 R HA 0.320 4.660 4.340 -0.000 0.000 0.286 260 R C 1.287 177.622 176.300 0.059 0.000 0.969 260 R CA 0.311 56.435 56.100 0.040 0.000 0.898 260 R CB 1.081 31.432 30.300 0.085 0.000 1.183 260 R HN 0.161 nan 8.270 nan 0.000 0.456 261 T N -1.225 113.393 114.554 0.106 0.000 3.118 261 T HA 0.020 4.370 4.350 -0.000 0.000 0.260 261 T C 0.716 175.563 174.700 0.246 0.000 1.139 261 T CA -0.006 62.188 62.100 0.157 0.000 1.085 261 T CB -0.319 68.647 68.868 0.164 0.000 0.934 261 T HN 0.374 nan 8.240 nan 0.000 0.518 262 N N 1.933 120.809 118.700 0.292 0.000 2.239 262 N HA 0.220 4.960 4.740 -0.000 0.000 0.225 262 N C 0.425 176.250 175.510 0.525 0.000 1.283 262 N CA 0.584 53.895 53.050 0.435 0.000 0.868 262 N CB -0.013 38.613 38.487 0.231 0.000 1.098 262 N HN 0.610 nan 8.380 nan 0.000 0.436 263 F N -3.995 115.990 119.950 0.059 0.000 2.628 263 F HA 0.284 4.811 4.527 -0.000 0.000 0.426 263 F C 0.088 175.903 175.800 0.025 0.000 0.863 263 F CA -0.812 57.212 58.000 0.041 0.000 0.867 263 F CB -0.136 38.883 39.000 0.031 0.000 1.235 263 F HN 0.087 nan 8.300 nan 0.000 0.569 264 K N 3.139 122.961 120.400 -0.964 0.000 2.447 264 K HA 0.345 4.665 4.320 -0.000 0.000 0.281 264 K C -0.834 175.615 176.600 -0.251 0.000 1.031 264 K CA 0.115 56.014 56.287 -0.646 0.000 1.019 264 K CB 0.430 32.532 32.500 -0.664 0.000 0.918 264 K HN 0.419 nan 8.250 nan 0.000 0.476 265 I N 3.127 123.603 120.570 -0.157 0.000 2.493 265 I HA 0.228 4.398 4.170 -0.000 0.000 0.298 265 I C -0.674 175.406 176.117 -0.062 0.000 0.998 265 I CA -1.052 60.203 61.300 -0.075 0.000 1.137 265 I CB 1.572 39.551 38.000 -0.035 0.000 1.310 265 I HN 0.772 nan 8.210 nan 0.000 0.445 266 E N 5.591 125.766 120.200 -0.042 0.000 2.918 266 E HA -0.094 4.256 4.350 -0.000 0.000 0.232 266 E C -0.591 175.992 176.600 -0.029 0.000 1.073 266 E CA 0.820 57.200 56.400 -0.033 0.000 0.949 266 E CB -0.447 29.241 29.700 -0.021 0.000 0.937 266 E HN 0.468 nan 8.360 nan 0.000 0.536 267 D N 2.949 123.330 120.400 -0.032 0.000 2.697 267 D HA -0.223 4.417 4.640 -0.000 0.000 0.238 267 D C -0.763 175.523 176.300 -0.022 0.000 1.152 267 D CA 0.979 54.964 54.000 -0.025 0.000 0.666 267 D CB -0.553 40.236 40.800 -0.018 0.000 1.037 267 D HN 0.538 nan 8.370 nan 0.000 0.423 268 R N -0.823 119.661 120.500 -0.028 0.000 2.680 268 R HA 0.414 4.754 4.340 -0.000 0.000 0.269 268 R C -0.156 176.130 176.300 -0.023 0.000 1.026 268 R CA -0.754 55.334 56.100 -0.021 0.000 0.889 268 R CB 1.390 31.681 30.300 -0.015 0.000 1.241 268 R HN 0.084 nan 8.270 nan 0.000 0.463 269 S N 2.069 117.762 115.700 -0.012 0.000 2.566 269 S HA 0.153 4.623 4.470 -0.000 0.000 0.280 269 S C 0.860 175.461 174.600 0.000 0.000 1.343 269 S CA -0.475 57.722 58.200 -0.005 0.000 1.036 269 S CB 0.362 63.563 63.200 0.001 0.000 0.866 269 S HN 0.377 nan 8.310 nan 0.000 0.526 270 I N 1.779 122.356 120.570 0.012 0.000 2.278 270 I HA 0.200 4.370 4.170 -0.000 0.000 0.300 270 I C 0.338 176.483 176.117 0.047 0.000 1.174 270 I CA 0.142 61.468 61.300 0.044 0.000 1.347 270 I CB -1.251 36.790 38.000 0.069 0.000 1.473 270 I HN 0.608 nan 8.210 nan 0.000 0.595 271 Q N 4.373 124.196 119.800 0.039 0.000 2.340 271 Q HA 0.292 4.632 4.340 -0.000 0.000 0.259 271 Q C 0.880 176.896 176.000 0.025 0.000 0.964 271 Q CA -0.253 55.566 55.803 0.026 0.000 0.900 271 Q CB 1.468 30.215 28.738 0.015 0.000 1.228 271 Q HN 0.799 nan 8.270 nan 0.000 0.449 272 T N 1.133 115.699 114.554 0.020 0.000 3.127 272 T HA 0.495 4.845 4.350 -0.000 0.000 0.207 272 T C 0.822 175.521 174.700 -0.001 0.000 0.912 272 T CA 1.010 63.116 62.100 0.010 0.000 2.256 272 T CB -0.229 68.644 68.868 0.009 0.000 1.591 272 T HN 0.557 nan 8.240 nan 0.000 0.397 273 A N -0.760 122.058 122.820 -0.002 0.000 2.452 273 A HA 0.345 4.665 4.320 -0.000 0.000 0.147 273 A C 0.217 177.800 177.584 -0.002 0.000 1.842 273 A CA -0.461 51.573 52.037 -0.004 0.000 1.336 273 A CB 0.028 19.021 19.000 -0.010 0.000 1.524 273 A HN 0.505 nan 8.150 nan 0.000 0.369 274 I N 1.891 122.460 120.570 -0.001 0.000 2.752 274 I HA 0.123 4.293 4.170 -0.000 0.000 0.289 274 I C 0.448 176.566 176.117 0.001 0.000 1.197 274 I CA 0.354 61.654 61.300 -0.001 0.000 1.432 274 I CB 0.162 38.163 38.000 0.001 0.000 1.359 274 I HN -0.005 nan 8.210 nan 0.000 0.571 275 V N 6.414 126.328 119.914 0.001 0.000 2.509 275 V HA 0.271 4.391 4.120 -0.000 0.000 0.284 275 V C 0.829 176.924 176.094 0.002 0.000 1.047 275 V CA -0.540 61.761 62.300 0.002 0.000 0.952 275 V CB 1.800 33.624 31.823 0.001 0.000 0.988 275 V HN 0.993 nan 8.190 nan 0.000 0.469 276 T N 4.365 118.921 114.554 0.003 0.000 2.874 276 T HA 0.667 5.017 4.350 -0.000 0.000 0.281 276 T C -0.215 174.486 174.700 0.002 0.000 0.994 276 T CA -0.734 61.368 62.100 0.003 0.000 1.015 276 T CB 1.108 69.978 68.868 0.003 0.000 1.028 276 T HN 0.819 nan 8.240 nan 0.000 0.523 277 R N 1.154 121.655 120.500 0.002 0.000 2.905 277 R HA 0.593 4.933 4.340 -0.000 0.000 0.260 277 R C -2.128 174.174 176.300 0.002 0.000 1.086 277 R CA -1.801 54.300 56.100 0.002 0.000 0.978 277 R CB -0.599 29.702 30.300 0.001 0.000 1.215 277 R HN 0.418 nan 8.270 nan 0.000 0.480 278 P HA 0.140 nan 4.420 nan 0.000 0.213 278 P C -0.152 177.149 177.300 0.002 0.000 1.169 278 P CA 0.689 63.790 63.100 0.002 0.000 0.885 278 P CB 0.232 31.933 31.700 0.002 0.000 0.779 279 I N -0.357 120.214 120.570 0.002 0.000 2.644 279 I HA 0.111 4.281 4.170 -0.000 0.000 0.291 279 I C 0.921 177.039 176.117 0.001 0.000 1.180 279 I CA -1.106 60.195 61.300 0.001 0.000 1.040 279 I CB 1.493 39.494 38.000 0.001 0.000 1.255 279 I HN -0.134 nan 8.210 nan 0.000 0.422 280 I N 2.915 123.486 120.570 0.001 0.000 2.423 280 I HA -0.121 4.049 4.170 -0.000 0.000 0.254 280 I C 1.339 177.457 176.117 0.001 0.000 1.151 280 I CA 1.895 63.195 61.300 0.001 0.000 1.421 280 I CB -2.190 35.811 38.000 0.001 0.000 1.079 280 I HN 0.739 nan 8.210 nan 0.000 0.431 281 T N -0.797 113.757 114.554 0.001 0.000 3.473 281 T HA 0.279 4.629 4.350 -0.000 0.000 0.247 281 T C 0.240 174.941 174.700 0.001 0.000 1.010 281 T CA -0.153 61.947 62.100 0.001 0.000 0.940 281 T CB -0.942 67.927 68.868 0.001 0.000 1.068 281 T HN 0.392 nan 8.240 nan 0.000 0.604 282 T N 0.847 115.402 114.554 0.001 0.000 4.391 282 T HA 0.553 4.903 4.350 -0.000 0.000 0.384 282 T C -0.480 174.220 174.700 0.001 0.000 1.000 282 T CA -0.506 61.594 62.100 0.001 0.000 1.038 282 T CB 0.765 69.633 68.868 0.001 0.000 1.175 282 T HN 0.566 nan 8.240 nan 0.000 0.466 283 A N 0.000 122.820 122.820 0.000 0.000 2.254 283 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 283 A CA 0.000 52.037 52.037 0.000 0.000 0.836 283 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 283 A HN 0.000 nan 8.150 nan 0.000 0.486