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 3l0s_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNILIFGPNG SGKGTQGNLV KDKYSLAHIE SGGIFREHIG GGTELGKKAK DATA SEQUENCE EFIDRGDLVP DDITIPMVLE TLESKGKDGW LLDGFPRNTV QAQKLFEALQ DATA SEQUENCE EKGMKINFVI EILLPREVAK NRIMGRRICK NNPNHPNNIF IEAIKPNGDV DATA SEQUENCE CRVCGGALSA RADDQDEGAI NKRHDIYYNT VDGTLAAAYY YKNMAAKEGF DATA SEQUENCE VYIELDGEGS IDSIKDTLLA QLA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.069 176.300 -0.385 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.183 0.000 0.988 1 M CB 0.000 32.507 32.600 -0.156 0.000 1.302 2 N N 5.869 124.249 118.700 -0.533 0.000 2.372 2 N HA 0.741 5.496 4.740 0.025 0.000 0.285 2 N C -1.551 173.542 175.510 -0.694 0.000 1.008 2 N CA -0.194 52.172 53.050 -1.140 0.000 0.880 2 N CB 1.999 39.496 38.487 -1.651 0.000 1.239 2 N HN 0.630 nan 8.380 nan 0.000 0.484 3 I N 1.658 121.925 120.570 -0.505 0.000 2.582 3 I HA 0.330 4.515 4.170 0.025 0.000 0.292 3 I C -0.952 175.200 176.117 0.060 0.000 1.066 3 I CA -0.858 60.376 61.300 -0.110 0.000 1.053 3 I CB 2.222 40.203 38.000 -0.032 0.000 1.241 3 I HN 0.081 nan 8.210 nan 0.000 0.421 4 L N 6.354 127.574 121.223 -0.005 0.000 2.295 4 L HA 0.568 4.923 4.340 0.025 0.000 0.285 4 L C -0.557 176.226 176.870 -0.145 0.000 1.035 4 L CA -0.178 54.606 54.840 -0.094 0.000 0.806 4 L CB 1.537 43.454 42.059 -0.236 0.000 1.214 4 L HN 0.444 nan 8.230 nan 0.000 0.426 5 I N 2.879 123.311 120.570 -0.230 0.000 2.509 5 I HA 0.543 4.728 4.170 0.025 0.000 0.293 5 I C -1.437 174.491 176.117 -0.314 0.000 1.020 5 I CA -0.341 60.867 61.300 -0.153 0.000 1.088 5 I CB 1.254 39.233 38.000 -0.035 0.000 1.267 5 I HN 0.353 nan 8.210 nan 0.000 0.430 6 F N 4.952 124.928 119.950 0.043 0.000 2.532 6 F HA 0.866 5.407 4.527 0.024 0.000 0.321 6 F C 0.452 176.327 175.800 0.125 0.000 1.089 6 F CA -0.535 57.536 58.000 0.118 0.000 0.926 6 F CB 2.301 41.378 39.000 0.127 0.000 1.168 6 F HN 0.501 nan 8.300 nan 0.000 0.459 7 G N 2.653 111.626 108.800 0.288 0.000 2.596 7 G HA2 0.526 4.501 3.960 0.025 0.000 0.296 7 G HA3 0.526 4.501 3.960 0.025 0.000 0.296 7 G C -3.461 171.115 174.900 -0.539 0.000 1.513 7 G CA -1.167 43.915 45.100 -0.030 0.000 0.851 7 G HN 0.252 nan 8.290 nan 0.000 0.548 8 P HA 0.240 nan 4.420 nan 0.000 0.276 8 P C -0.393 176.760 177.300 -0.245 0.000 1.261 8 P CA -0.673 61.843 63.100 -0.973 0.000 0.800 8 P CB 0.899 32.089 31.700 -0.850 0.000 1.066 9 N N -0.224 118.450 118.700 -0.042 0.000 2.407 9 N HA 0.221 4.976 4.740 0.025 0.000 0.250 9 N C 1.571 177.148 175.510 0.111 0.000 1.236 9 N CA 1.634 54.700 53.050 0.026 0.000 0.879 9 N CB -0.628 37.850 38.487 -0.014 0.000 1.088 9 N HN 0.800 nan 8.380 nan 0.000 0.450 10 G N -0.314 108.521 108.800 0.059 0.000 2.175 10 G HA2 -0.309 3.666 3.960 0.025 0.000 0.244 10 G HA3 -0.309 3.666 3.960 0.025 0.000 0.244 10 G C 0.702 175.628 174.900 0.043 0.000 0.982 10 G CA 0.645 45.787 45.100 0.070 0.000 0.641 10 G HN 0.725 nan 8.290 nan 0.000 0.527 11 S N -0.363 115.344 115.700 0.011 0.000 2.556 11 S HA 0.447 4.932 4.470 0.025 0.000 0.216 11 S C 2.045 176.650 174.600 0.008 0.000 0.970 11 S CA 1.238 59.440 58.200 0.003 0.000 0.912 11 S CB 0.477 63.659 63.200 -0.031 0.000 0.790 11 S HN 2.300 nan 8.310 nan 0.000 0.504 12 G N 2.271 111.076 108.800 0.009 0.000 2.153 12 G HA2 -0.369 3.606 3.960 0.025 0.000 0.252 12 G HA3 -0.369 3.606 3.960 0.025 0.000 0.252 12 G C 0.659 175.560 174.900 0.002 0.000 0.994 12 G CA 0.628 45.733 45.100 0.008 0.000 0.698 12 G HN 0.618 nan 8.290 nan 0.000 0.521 13 K N 0.135 120.535 120.400 -0.000 0.000 2.063 13 K HA -0.015 4.320 4.320 0.025 0.000 0.208 13 K C 2.667 179.270 176.600 0.004 0.000 1.048 13 K CA 2.086 58.376 56.287 0.005 0.000 0.928 13 K CB -0.729 31.774 32.500 0.004 0.000 0.713 13 K HN 0.470 nan 8.250 nan 0.000 0.442 14 G N -0.078 108.720 108.800 -0.004 0.000 2.408 14 G HA2 -0.192 3.783 3.960 0.025 0.000 0.217 14 G HA3 -0.192 3.783 3.960 0.025 0.000 0.217 14 G C 1.363 176.227 174.900 -0.061 0.000 1.150 14 G CA 1.211 46.292 45.100 -0.031 0.000 0.776 14 G HN 0.363 nan 8.290 nan 0.000 0.542 15 T N 1.061 115.594 114.554 -0.036 0.000 2.708 15 T HA -0.126 4.239 4.350 0.025 0.000 0.266 15 T C 2.482 177.162 174.700 -0.033 0.000 1.037 15 T CA 1.381 63.460 62.100 -0.035 0.000 1.146 15 T CB -0.157 68.701 68.868 -0.017 0.000 0.865 15 T HN 0.157 nan 8.240 nan 0.000 0.435 16 Q N 0.626 120.414 119.800 -0.020 0.000 2.046 16 Q HA 0.008 4.362 4.340 0.025 0.000 0.200 16 Q C 2.804 178.796 176.000 -0.014 0.000 0.975 16 Q CA 1.725 57.521 55.803 -0.012 0.000 0.836 16 Q CB -1.135 27.601 28.738 -0.003 0.000 0.896 16 Q HN 0.614 nan 8.270 nan 0.000 0.428 17 G N 1.720 110.512 108.800 -0.014 0.000 2.440 17 G HA2 -0.323 3.652 3.960 0.025 0.000 0.218 17 G HA3 -0.323 3.652 3.960 0.025 0.000 0.218 17 G C 1.328 176.201 174.900 -0.045 0.000 1.154 17 G CA 0.892 45.992 45.100 0.000 0.000 0.767 17 G HN 0.427 nan 8.290 nan 0.000 0.552 18 N N 0.372 119.003 118.700 -0.115 0.000 2.166 18 N HA -0.065 4.690 4.740 0.025 0.000 0.186 18 N C 2.341 177.820 175.510 -0.051 0.000 1.019 18 N CA 0.898 53.876 53.050 -0.121 0.000 0.856 18 N CB -0.148 38.260 38.487 -0.132 0.000 0.993 18 N HN 0.354 nan 8.380 nan 0.000 0.426 19 L N 0.572 121.775 121.223 -0.034 0.000 2.083 19 L HA -0.137 4.218 4.340 0.025 0.000 0.209 19 L C 2.491 179.365 176.870 0.006 0.000 1.083 19 L CA 0.773 55.601 54.840 -0.019 0.000 0.752 19 L CB -0.402 41.646 42.059 -0.017 0.000 0.899 19 L HN 0.014 nan 8.230 nan 0.000 0.433 20 V N 0.598 120.532 119.914 0.033 0.000 2.323 20 V HA -0.263 3.872 4.120 0.025 0.000 0.244 20 V C 2.581 178.753 176.094 0.130 0.000 1.041 20 V CA 2.110 64.472 62.300 0.104 0.000 1.025 20 V CB -0.583 31.279 31.823 0.065 0.000 0.656 20 V HN 0.541 nan 8.190 nan 0.000 0.451 21 K N 0.734 121.183 120.400 0.082 0.000 2.063 21 K HA -0.220 4.115 4.320 0.025 0.000 0.208 21 K C 1.576 178.212 176.600 0.060 0.000 1.048 21 K CA 2.368 58.709 56.287 0.090 0.000 0.928 21 K CB -0.598 31.957 32.500 0.092 0.000 0.713 21 K HN 0.360 nan 8.250 nan 0.000 0.442 22 D N 0.802 121.212 120.400 0.017 0.000 2.084 22 D HA -0.146 4.509 4.640 0.025 0.000 0.196 22 D C 1.776 178.044 176.300 -0.053 0.000 0.985 22 D CA 1.456 55.447 54.000 -0.014 0.000 0.826 22 D CB -0.255 40.526 40.800 -0.031 0.000 0.978 22 D HN 0.421 nan 8.370 nan 0.000 0.456 23 K N -0.522 119.819 120.400 -0.098 0.000 2.113 23 K HA -0.185 4.150 4.320 0.025 0.000 0.208 23 K C 1.005 177.357 176.600 -0.413 0.000 1.047 23 K CA 1.311 57.418 56.287 -0.300 0.000 0.928 23 K CB -0.105 32.124 32.500 -0.450 0.000 0.716 23 K HN 0.215 nan 8.250 nan 0.000 0.446 24 Y N -0.219 120.068 120.300 -0.020 0.000 2.584 24 Y HA 0.293 4.858 4.550 0.025 0.000 0.254 24 Y C 0.285 176.183 175.900 -0.004 0.000 1.177 24 Y CA -0.218 57.871 58.100 -0.017 0.000 1.216 24 Y CB 0.853 39.294 38.460 -0.030 0.000 1.172 24 Y HN -0.078 nan 8.280 nan 0.000 0.529 25 S N 1.014 116.766 115.700 0.087 0.000 3.581 25 S HA -0.188 4.297 4.470 0.025 0.000 0.354 25 S C 0.180 174.835 174.600 0.091 0.000 1.059 25 S CA 0.223 58.464 58.200 0.070 0.000 1.060 25 S CB -1.747 61.482 63.200 0.047 0.000 0.908 25 S HN 0.343 nan 8.310 nan 0.000 0.475 26 L N 0.453 121.744 121.223 0.113 0.000 2.453 26 L HA 0.521 4.876 4.340 0.025 0.000 0.261 26 L C 0.911 177.859 176.870 0.130 0.000 1.179 26 L CA -0.262 54.647 54.840 0.115 0.000 0.813 26 L CB 0.281 42.408 42.059 0.114 0.000 1.110 26 L HN 0.355 nan 8.230 nan 0.000 0.466 27 A N 0.971 123.884 122.820 0.155 0.000 2.409 27 A HA 0.121 4.456 4.320 0.025 0.000 0.267 27 A C -0.163 177.536 177.584 0.193 0.000 1.127 27 A CA -0.264 51.867 52.037 0.157 0.000 0.795 27 A CB -0.224 18.865 19.000 0.148 0.000 1.061 27 A HN 0.780 nan 8.150 nan 0.000 0.502 28 H N 4.194 123.312 119.070 0.080 0.000 2.782 28 H HA 0.324 4.894 4.556 0.025 0.000 0.285 28 H C -1.125 174.234 175.328 0.051 0.000 1.093 28 H CA -0.330 55.758 56.048 0.067 0.000 1.410 28 H CB 0.344 30.131 29.762 0.041 0.000 1.439 28 H HN 0.369 nan 8.280 nan 0.000 0.469 29 I N 5.537 125.919 120.570 -0.313 0.000 2.382 29 I HA 0.187 4.371 4.170 0.025 0.000 0.286 29 I C 0.169 176.064 176.117 -0.370 0.000 1.002 29 I CA -0.439 60.705 61.300 -0.260 0.000 1.135 29 I CB 1.269 39.167 38.000 -0.169 0.000 1.288 29 I HN 0.651 nan 8.210 nan 0.000 0.448 30 E N 4.019 124.040 120.200 -0.299 0.000 2.266 30 E HA 0.363 4.728 4.350 0.025 0.000 0.268 30 E C 0.421 176.952 176.600 -0.115 0.000 0.879 30 E CA -0.246 56.017 56.400 -0.229 0.000 0.762 30 E CB 2.059 31.649 29.700 -0.183 0.000 1.199 30 E HN 0.551 nan 8.360 nan 0.000 0.422 31 S N 2.622 118.266 115.700 -0.093 0.000 2.393 31 S HA -0.261 4.224 4.470 0.025 0.000 0.235 31 S C 1.693 176.208 174.600 -0.140 0.000 1.061 31 S CA 1.792 59.923 58.200 -0.114 0.000 1.129 31 S CB -0.535 62.597 63.200 -0.112 0.000 1.011 31 S HN 0.751 nan 8.310 nan 0.000 0.436 32 G N 0.836 109.559 108.800 -0.127 0.000 2.484 32 G HA2 0.146 4.121 3.960 0.025 0.000 0.218 32 G HA3 0.146 4.121 3.960 0.025 0.000 0.218 32 G C 1.319 176.236 174.900 0.028 0.000 1.130 32 G CA 0.716 45.768 45.100 -0.079 0.000 0.784 32 G HN 0.612 nan 8.290 nan 0.000 0.543 33 G N 1.058 109.868 108.800 0.017 0.000 2.422 33 G HA2 -0.110 3.865 3.960 0.025 0.000 0.218 33 G HA3 -0.110 3.865 3.960 0.025 0.000 0.218 33 G C 1.702 176.647 174.900 0.075 0.000 1.140 33 G CA 0.613 45.735 45.100 0.036 0.000 0.775 33 G HN 0.445 nan 8.290 nan 0.000 0.545 34 I N -0.128 120.505 120.570 0.105 0.000 2.179 34 I HA -0.122 4.063 4.170 0.025 0.000 0.242 34 I C 2.412 178.728 176.117 0.331 0.000 1.088 34 I CA 0.867 62.282 61.300 0.190 0.000 1.357 34 I CB -0.289 37.802 38.000 0.153 0.000 1.051 34 I HN 0.024 nan 8.210 nan 0.000 0.409 35 F N 1.270 121.229 119.950 0.015 0.000 2.102 35 F HA -0.156 4.387 4.527 0.026 0.000 0.298 35 F C 2.711 178.537 175.800 0.043 0.000 1.105 35 F CA 1.328 59.346 58.000 0.030 0.000 1.239 35 F CB -0.893 38.110 39.000 0.004 0.000 0.991 35 F HN -0.074 nan 8.300 nan 0.000 0.474 36 R N 0.009 120.632 120.500 0.205 0.000 2.081 36 R HA -0.198 4.157 4.340 0.025 0.000 0.235 36 R C 2.191 178.518 176.300 0.045 0.000 1.131 36 R CA 1.562 57.723 56.100 0.102 0.000 0.960 36 R CB -0.610 29.731 30.300 0.069 0.000 0.856 36 R HN 0.378 nan 8.270 nan 0.000 0.436 37 E N -0.007 120.206 120.200 0.022 0.000 2.085 37 E HA -0.230 4.135 4.350 0.025 0.000 0.194 37 E C 1.619 178.118 176.600 -0.169 0.000 0.994 37 E CA 1.292 57.635 56.400 -0.095 0.000 0.801 37 E CB 0.109 29.711 29.700 -0.163 0.000 0.743 37 E HN 0.509 nan 8.360 nan 0.000 0.453 38 H N -0.638 118.399 119.070 -0.055 0.000 2.361 38 H HA 0.027 4.598 4.556 0.025 0.000 0.308 38 H C 2.385 177.661 175.328 -0.087 0.000 1.053 38 H CA 1.041 57.030 56.048 -0.098 0.000 1.377 38 H CB 0.006 29.661 29.762 -0.178 0.000 1.434 38 H HN 0.154 nan 8.280 nan 0.000 0.548 39 I N 0.672 121.270 120.570 0.047 0.000 2.113 39 I HA -0.164 4.021 4.170 0.025 0.000 0.238 39 I C 2.798 178.928 176.117 0.022 0.000 1.070 39 I CA 1.605 62.916 61.300 0.017 0.000 1.332 39 I CB -0.519 37.500 38.000 0.032 0.000 1.044 39 I HN 0.243 nan 8.210 nan 0.000 0.402 40 G N -0.404 108.414 108.800 0.029 0.000 2.408 40 G HA2 -0.147 3.828 3.960 0.025 0.000 0.217 40 G HA3 -0.147 3.828 3.960 0.025 0.000 0.217 40 G C 1.642 176.540 174.900 -0.003 0.000 1.150 40 G CA 0.706 45.817 45.100 0.017 0.000 0.776 40 G HN 0.523 nan 8.290 nan 0.000 0.542 41 G N -0.245 108.542 108.800 -0.022 0.000 3.088 41 G HA2 0.375 4.350 3.960 0.025 0.000 0.212 41 G HA3 0.375 4.350 3.960 0.025 0.000 0.212 41 G C 1.198 176.078 174.900 -0.034 0.000 1.173 41 G CA 0.509 45.584 45.100 -0.041 0.000 0.779 41 G HN 1.253 nan 8.290 nan 0.000 0.540 42 G N 1.016 109.807 108.800 -0.016 0.000 2.341 42 G HA2 -0.242 3.733 3.960 0.025 0.000 0.292 42 G HA3 -0.242 3.733 3.960 0.025 0.000 0.292 42 G C 0.685 175.581 174.900 -0.007 0.000 1.021 42 G CA 0.834 45.928 45.100 -0.008 0.000 0.905 42 G HN 1.223 nan 8.290 nan 0.000 0.508 43 T N -3.091 111.463 114.554 0.000 0.000 2.701 43 T HA 0.396 4.761 4.350 0.025 0.000 0.303 43 T C 1.302 176.019 174.700 0.028 0.000 1.030 43 T CA 0.470 62.583 62.100 0.022 0.000 1.010 43 T CB 1.143 70.063 68.868 0.087 0.000 1.007 43 T HN 0.077 nan 8.240 nan 0.000 0.532 44 E N 0.168 120.382 120.200 0.023 0.000 2.150 44 E HA -0.013 4.352 4.350 0.025 0.000 0.193 44 E C 2.079 178.677 176.600 -0.003 0.000 0.985 44 E CA 0.756 57.159 56.400 0.006 0.000 0.814 44 E CB -0.358 29.342 29.700 0.001 0.000 0.752 44 E HN 0.646 nan 8.360 nan 0.000 0.466 45 L N -0.202 121.018 121.223 -0.004 0.000 2.044 45 L HA -0.038 4.317 4.340 0.025 0.000 0.205 45 L C 2.500 179.316 176.870 -0.090 0.000 1.075 45 L CA 1.190 55.985 54.840 -0.076 0.000 0.747 45 L CB -0.720 41.227 42.059 -0.186 0.000 0.903 45 L HN 0.167 nan 8.230 nan 0.000 0.435 46 G N 0.186 108.969 108.800 -0.029 0.000 2.442 46 G HA2 -0.251 3.724 3.960 0.025 0.000 0.219 46 G HA3 -0.251 3.724 3.960 0.025 0.000 0.219 46 G C 1.671 176.554 174.900 -0.028 0.000 1.141 46 G CA 0.658 45.736 45.100 -0.036 0.000 0.763 46 G HN 0.317 nan 8.290 nan 0.000 0.554 47 K N 0.297 120.692 120.400 -0.009 0.000 2.103 47 K HA 0.024 4.359 4.320 0.025 0.000 0.204 47 K C 2.509 179.112 176.600 0.006 0.000 1.052 47 K CA 0.855 57.141 56.287 -0.003 0.000 0.945 47 K CB -0.067 32.430 32.500 -0.003 0.000 0.722 47 K HN 0.199 nan 8.250 nan 0.000 0.443 48 K N 0.677 121.085 120.400 0.012 0.000 2.062 48 K HA -0.033 4.302 4.320 0.025 0.000 0.205 48 K C 2.321 179.012 176.600 0.152 0.000 1.051 48 K CA 1.039 57.363 56.287 0.062 0.000 0.941 48 K CB -0.128 32.412 32.500 0.067 0.000 0.719 48 K HN 0.083 nan 8.250 nan 0.000 0.440 49 A N 2.228 125.086 122.820 0.064 0.000 1.883 49 A HA -0.233 4.102 4.320 0.025 0.000 0.217 49 A C 2.100 179.767 177.584 0.138 0.000 1.186 49 A CA 1.795 53.871 52.037 0.066 0.000 0.624 49 A CB -0.468 18.407 19.000 -0.209 0.000 0.822 49 A HN 0.228 nan 8.150 nan 0.000 0.444 50 K N -0.304 120.129 120.400 0.056 0.000 2.211 50 K HA -0.199 4.136 4.320 0.025 0.000 0.204 50 K C 1.880 178.515 176.600 0.059 0.000 1.047 50 K CA 1.601 57.922 56.287 0.058 0.000 0.935 50 K CB -0.158 32.358 32.500 0.027 0.000 0.728 50 K HN 0.675 nan 8.250 nan 0.000 0.452 51 E N -0.578 119.639 120.200 0.028 0.000 2.085 51 E HA -0.192 4.173 4.350 0.025 0.000 0.194 51 E C 1.795 178.313 176.600 -0.136 0.000 0.994 51 E CA 1.432 57.777 56.400 -0.092 0.000 0.801 51 E CB -0.128 29.449 29.700 -0.205 0.000 0.743 51 E HN 0.294 nan 8.360 nan 0.000 0.453 52 F N 0.616 120.566 119.950 0.001 0.000 2.113 52 F HA -0.105 4.437 4.527 0.025 0.000 0.297 52 F C 2.243 178.059 175.800 0.027 0.000 1.103 52 F CA 0.815 58.823 58.000 0.013 0.000 1.248 52 F CB -0.266 38.743 39.000 0.016 0.000 0.999 52 F HN -0.039 nan 8.300 nan 0.000 0.475 53 I N 0.092 120.808 120.570 0.244 0.000 2.264 53 I HA -0.291 3.894 4.170 0.025 0.000 0.248 53 I C 1.510 177.688 176.117 0.102 0.000 1.111 53 I CA 1.376 62.776 61.300 0.166 0.000 1.382 53 I CB -0.472 37.626 38.000 0.163 0.000 1.060 53 I HN 0.069 nan 8.210 nan 0.000 0.418 54 D N 0.565 121.006 120.400 0.069 0.000 2.371 54 D HA -0.107 4.548 4.640 0.025 0.000 0.221 54 D C 1.842 178.155 176.300 0.022 0.000 0.986 54 D CA 0.626 54.647 54.000 0.036 0.000 0.899 54 D CB -0.086 40.723 40.800 0.015 0.000 0.902 54 D HN 0.510 nan 8.370 nan 0.000 0.530 55 R N -0.906 119.609 120.500 0.026 0.000 2.432 55 R HA 0.301 4.655 4.340 0.025 0.000 0.260 55 R C 1.096 177.423 176.300 0.044 0.000 0.935 55 R CA 0.525 56.636 56.100 0.018 0.000 1.080 55 R CB 0.069 30.362 30.300 -0.012 0.000 1.155 55 R HN -0.063 nan 8.270 nan 0.000 0.531 56 G N 0.889 109.727 108.800 0.063 0.000 2.143 56 G HA2 -0.225 3.750 3.960 0.025 0.000 0.249 56 G HA3 -0.225 3.750 3.960 0.025 0.000 0.249 56 G C -0.610 174.343 174.900 0.089 0.000 0.981 56 G CA 0.328 45.469 45.100 0.068 0.000 0.665 56 G HN 0.481 nan 8.290 nan 0.000 0.528 57 D N -0.148 120.331 120.400 0.131 0.000 2.340 57 D HA 0.560 5.215 4.640 0.025 0.000 0.251 57 D C 1.246 177.645 176.300 0.166 0.000 1.080 57 D CA -0.380 53.720 54.000 0.167 0.000 0.971 57 D CB 1.055 42.014 40.800 0.264 0.000 1.137 57 D HN 0.217 nan 8.370 nan 0.000 0.475 58 L N 0.503 121.792 121.223 0.109 0.000 2.439 58 L HA 0.209 4.564 4.340 0.025 0.000 0.261 58 L C 0.187 177.040 176.870 -0.029 0.000 1.153 58 L CA -0.934 53.950 54.840 0.073 0.000 0.808 58 L CB 0.850 42.935 42.059 0.044 0.000 1.126 58 L HN 0.001 nan 8.230 nan 0.000 0.460 59 V N 2.732 122.631 119.914 -0.025 0.000 2.521 59 V HA 0.082 4.217 4.120 0.025 0.000 0.286 59 V C -1.825 174.078 176.094 -0.318 0.000 1.034 59 V CA -1.207 60.930 62.300 -0.272 0.000 1.045 59 V CB 0.386 32.144 31.823 -0.108 0.000 0.974 59 V HN 0.638 nan 8.190 nan 0.000 0.480 60 P HA 0.056 nan 4.420 nan 0.000 0.267 60 P C 0.420 177.619 177.300 -0.168 0.000 1.201 60 P CA -0.094 62.807 63.100 -0.330 0.000 0.775 60 P CB 0.538 32.008 31.700 -0.383 0.000 0.854 61 D N 1.045 121.401 120.400 -0.074 0.000 2.178 61 D HA -0.152 4.503 4.640 0.025 0.000 0.201 61 D C 0.988 177.270 176.300 -0.031 0.000 0.980 61 D CA 1.405 55.401 54.000 -0.005 0.000 0.842 61 D CB -0.493 40.327 40.800 0.032 0.000 0.948 61 D HN 0.568 nan 8.370 nan 0.000 0.472 62 D N -0.325 120.039 120.400 -0.059 0.000 2.378 62 D HA -0.055 4.600 4.640 0.025 0.000 0.227 62 D C 1.712 177.960 176.300 -0.087 0.000 1.012 62 D CA 0.334 54.301 54.000 -0.056 0.000 0.905 62 D CB -0.224 40.553 40.800 -0.039 0.000 0.895 62 D HN 0.288 nan 8.370 nan 0.000 0.532 63 I N -0.555 119.936 120.570 -0.131 0.000 3.194 63 I HA -0.083 4.102 4.170 0.025 0.000 0.271 63 I C 1.804 177.787 176.117 -0.223 0.000 1.150 63 I CA 0.401 61.598 61.300 -0.172 0.000 1.440 63 I CB -0.145 37.739 38.000 -0.192 0.000 1.276 63 I HN -0.077 nan 8.210 nan 0.000 0.457 64 T N 2.219 116.661 114.554 -0.187 0.000 2.635 64 T HA -0.167 4.198 4.350 0.025 0.000 0.267 64 T C 1.973 176.537 174.700 -0.226 0.000 1.040 64 T CA 1.487 63.482 62.100 -0.175 0.000 1.156 64 T CB -0.138 68.744 68.868 0.024 0.000 0.863 64 T HN 0.071 nan 8.240 nan 0.000 0.430 65 I N 1.479 121.978 120.570 -0.117 0.000 2.163 65 I HA -0.082 4.103 4.170 0.025 0.000 0.243 65 I C -0.678 175.342 176.117 -0.162 0.000 1.085 65 I CA 1.255 62.494 61.300 -0.101 0.000 1.347 65 I CB -2.473 35.541 38.000 0.024 0.000 1.044 65 I HN 0.210 nan 8.210 nan 0.000 0.408 66 P HA -0.086 nan 4.420 nan 0.000 0.220 66 P C 2.145 179.299 177.300 -0.244 0.000 1.148 66 P CA 1.303 64.309 63.100 -0.158 0.000 0.803 66 P CB -0.046 31.577 31.700 -0.127 0.000 0.782 67 M N -1.419 117.952 119.600 -0.381 0.000 2.132 67 M HA -0.120 4.375 4.480 0.025 0.000 0.263 67 M C 1.898 177.967 176.300 -0.386 0.000 1.065 67 M CA 1.562 56.469 55.300 -0.655 0.000 1.122 67 M CB -0.797 31.291 32.600 -0.853 0.000 1.365 67 M HN -0.195 nan 8.290 nan 0.000 0.411 68 V N 0.472 120.172 119.914 -0.355 0.000 2.295 68 V HA -0.258 3.877 4.120 0.025 0.000 0.246 68 V C 2.390 178.323 176.094 -0.268 0.000 1.049 68 V CA 1.322 63.416 62.300 -0.345 0.000 1.024 68 V CB -0.655 30.849 31.823 -0.531 0.000 0.648 68 V HN 0.429 nan 8.190 nan 0.000 0.447 69 L N -0.126 120.966 121.223 -0.219 0.000 2.042 69 L HA -0.210 4.145 4.340 0.025 0.000 0.210 69 L C 2.557 179.357 176.870 -0.118 0.000 1.076 69 L CA 2.081 56.822 54.840 -0.166 0.000 0.749 69 L CB -1.138 40.858 42.059 -0.106 0.000 0.893 69 L HN 0.491 nan 8.230 nan 0.000 0.432 70 E N -1.023 119.136 120.200 -0.069 0.000 2.110 70 E HA -0.179 4.186 4.350 0.025 0.000 0.193 70 E C 1.979 178.586 176.600 0.011 0.000 0.988 70 E CA 1.660 58.066 56.400 0.010 0.000 0.804 70 E CB 0.098 29.867 29.700 0.116 0.000 0.745 70 E HN 0.463 nan 8.360 nan 0.000 0.458 71 T N 1.311 115.880 114.554 0.025 0.000 2.777 71 T HA -0.087 4.278 4.350 0.025 0.000 0.266 71 T C 1.914 176.541 174.700 -0.122 0.000 1.040 71 T CA 0.678 62.756 62.100 -0.037 0.000 1.141 71 T CB -0.118 68.736 68.868 -0.023 0.000 0.868 71 T HN 0.101 nan 8.240 nan 0.000 0.444 72 L N 0.684 121.764 121.223 -0.239 0.000 2.079 72 L HA -0.128 4.227 4.340 0.025 0.000 0.210 72 L C 2.672 179.478 176.870 -0.108 0.000 1.081 72 L CA 1.514 56.132 54.840 -0.370 0.000 0.752 72 L CB -0.610 41.010 42.059 -0.731 0.000 0.896 72 L HN 0.347 nan 8.230 nan 0.000 0.433 73 E N -0.114 120.051 120.200 -0.058 0.000 2.072 73 E HA -0.167 4.198 4.350 0.025 0.000 0.191 73 E C 2.344 178.956 176.600 0.020 0.000 0.985 73 E CA 1.582 57.989 56.400 0.011 0.000 0.801 73 E CB 0.023 29.724 29.700 0.003 0.000 0.750 73 E HN 0.557 nan 8.360 nan 0.000 0.452 74 S N 1.185 116.882 115.700 -0.004 0.000 2.327 74 S HA -0.050 4.435 4.470 0.025 0.000 0.213 74 S C 1.836 176.442 174.600 0.010 0.000 1.032 74 S CA 0.495 58.693 58.200 -0.003 0.000 0.960 74 S CB -0.185 62.998 63.200 -0.029 0.000 0.900 74 S HN 0.053 nan 8.310 nan 0.000 0.469 75 K N 1.238 121.639 120.400 0.001 0.000 2.228 75 K HA 0.118 4.453 4.320 0.025 0.000 0.202 75 K C 1.875 178.521 176.600 0.077 0.000 1.051 75 K CA 0.961 57.262 56.287 0.025 0.000 0.960 75 K CB -0.444 32.060 32.500 0.006 0.000 0.743 75 K HN 0.535 nan 8.250 nan 0.000 0.458 76 G N 2.668 111.533 108.800 0.108 0.000 3.371 76 G HA2 -0.086 3.889 3.960 0.025 0.000 0.248 76 G HA3 -0.086 3.889 3.960 0.025 0.000 0.248 76 G C 1.126 176.198 174.900 0.287 0.000 1.161 76 G CA -0.292 44.970 45.100 0.270 0.000 0.796 76 G HN 0.327 nan 8.290 nan 0.000 0.539 77 K N -0.210 120.287 120.400 0.161 0.000 2.360 77 K HA -0.011 4.324 4.320 0.025 0.000 0.201 77 K C 0.215 176.875 176.600 0.101 0.000 1.046 77 K CA 1.247 57.612 56.287 0.130 0.000 0.945 77 K CB 0.174 32.723 32.500 0.082 0.000 0.750 77 K HN 0.017 nan 8.250 nan 0.000 0.464 78 D N 0.661 121.117 120.400 0.095 0.000 2.501 78 D HA 0.242 4.897 4.640 0.025 0.000 0.226 78 D C -0.240 176.087 176.300 0.044 0.000 1.198 78 D CA 0.430 54.467 54.000 0.061 0.000 0.830 78 D CB 1.124 41.958 40.800 0.056 0.000 1.014 78 D HN 0.442 nan 8.370 nan 0.000 0.496 79 G N 1.002 109.825 108.800 0.038 0.000 2.592 79 G HA2 0.149 4.124 3.960 0.025 0.000 0.685 79 G HA3 0.149 4.124 3.960 0.025 0.000 0.685 79 G C -1.202 173.735 174.900 0.062 0.000 1.278 79 G CA -0.926 44.129 45.100 -0.074 0.000 0.822 79 G HN 0.097 nan 8.290 nan 0.000 0.652 80 W N 0.531 121.844 121.300 0.022 0.000 3.107 80 W HA 0.732 5.407 4.660 0.024 0.000 0.331 80 W C -1.873 174.647 176.519 0.003 0.000 1.204 80 W CA -1.621 55.730 57.345 0.010 0.000 1.184 80 W CB 1.791 31.246 29.460 -0.008 0.000 1.421 80 W HN 1.018 nan 8.180 nan 0.000 0.544 81 L N 4.163 125.613 121.223 0.378 0.000 2.372 81 L HA 0.538 4.893 4.340 0.025 0.000 0.273 81 L C -1.567 175.421 176.870 0.197 0.000 0.989 81 L CA -0.770 54.231 54.840 0.268 0.000 0.841 81 L CB 1.297 43.477 42.059 0.202 0.000 1.225 81 L HN 0.415 nan 8.230 nan 0.000 0.414 82 L N 5.051 126.404 121.223 0.217 0.000 2.282 82 L HA 0.636 4.991 4.340 0.025 0.000 0.288 82 L C -1.170 175.647 176.870 -0.089 0.000 1.033 82 L CA 0.252 55.089 54.840 -0.005 0.000 0.807 82 L CB 1.228 43.260 42.059 -0.045 0.000 1.209 82 L HN 0.700 nan 8.230 nan 0.000 0.423 83 D N 3.579 123.892 120.400 -0.145 0.000 2.620 83 D HA 0.592 5.247 4.640 0.025 0.000 0.252 83 D C 0.578 176.824 176.300 -0.090 0.000 1.207 83 D CA 0.504 54.432 54.000 -0.120 0.000 0.884 83 D CB 1.480 42.257 40.800 -0.038 0.000 1.262 83 D HN 0.788 nan 8.370 nan 0.000 0.552 84 G N 2.875 111.621 108.800 -0.090 0.000 2.201 84 G HA2 -0.181 3.794 3.960 0.025 0.000 0.212 84 G HA3 -0.181 3.794 3.960 0.025 0.000 0.212 84 G C -0.152 174.777 174.900 0.047 0.000 0.994 84 G CA -0.057 45.034 45.100 -0.015 0.000 0.644 84 G HN 0.471 nan 8.290 nan 0.000 0.508 85 F N 2.888 122.755 119.950 -0.139 0.000 2.556 85 F HA 0.703 5.245 4.527 0.025 0.000 0.314 85 F C -2.349 173.379 175.800 -0.121 0.000 1.106 85 F CA -2.186 55.761 58.000 -0.088 0.000 0.911 85 F CB 2.595 41.544 39.000 -0.084 0.000 1.190 85 F HN -0.039 nan 8.300 nan 0.000 0.448 86 P HA 0.395 nan 4.420 nan 0.000 0.282 86 P C -0.626 176.485 177.300 -0.316 0.000 1.259 86 P CA -0.405 62.164 63.100 -0.885 0.000 0.826 86 P CB 1.744 33.212 31.700 -0.386 0.000 1.064 87 R N 0.399 120.682 120.500 -0.361 0.000 2.308 87 R HA 0.146 4.501 4.340 0.025 0.000 0.202 87 R C 0.301 176.527 176.300 -0.123 0.000 0.898 87 R CA 0.224 56.248 56.100 -0.126 0.000 1.046 87 R CB -0.025 30.222 30.300 -0.089 0.000 1.026 87 R HN 0.647 nan 8.270 nan 0.000 0.512 88 N N -2.233 116.370 118.700 -0.162 0.000 2.732 88 N HA 0.025 4.780 4.740 0.025 0.000 0.259 88 N C 0.408 175.818 175.510 -0.166 0.000 1.402 88 N CA -0.603 52.359 53.050 -0.146 0.000 0.829 88 N CB 0.799 39.217 38.487 -0.116 0.000 1.495 88 N HN -0.181 nan 8.380 nan 0.000 0.511 89 T N -2.689 111.759 114.554 -0.176 0.000 2.867 89 T HA -0.075 4.290 4.350 0.025 0.000 0.268 89 T C 1.602 176.139 174.700 -0.271 0.000 1.057 89 T CA 1.174 63.124 62.100 -0.249 0.000 1.136 89 T CB -0.500 68.229 68.868 -0.231 0.000 0.874 89 T HN 0.239 nan 8.240 nan 0.000 0.466 90 V N 1.930 121.738 119.914 -0.176 0.000 2.295 90 V HA -0.210 3.925 4.120 0.025 0.000 0.246 90 V C 2.945 178.973 176.094 -0.110 0.000 1.049 90 V CA 1.881 64.102 62.300 -0.133 0.000 1.024 90 V CB -0.797 30.978 31.823 -0.080 0.000 0.648 90 V HN 0.501 nan 8.190 nan 0.000 0.447 91 Q N -0.319 119.415 119.800 -0.112 0.000 2.096 91 Q HA -0.217 4.138 4.340 0.025 0.000 0.204 91 Q C 2.415 178.388 176.000 -0.044 0.000 0.982 91 Q CA 1.884 57.631 55.803 -0.094 0.000 0.850 91 Q CB -0.466 28.075 28.738 -0.329 0.000 0.901 91 Q HN 0.682 nan 8.270 nan 0.000 0.422 92 A N 0.907 123.671 122.820 -0.093 0.000 1.883 92 A HA -0.298 4.037 4.320 0.025 0.000 0.217 92 A C 1.991 179.589 177.584 0.022 0.000 1.186 92 A CA 1.867 53.935 52.037 0.053 0.000 0.624 92 A CB -0.605 18.324 19.000 -0.119 0.000 0.822 92 A HN 0.423 nan 8.150 nan 0.000 0.444 93 Q N -0.639 118.985 119.800 -0.293 0.000 2.137 93 Q HA -0.106 4.249 4.340 0.025 0.000 0.198 93 Q C 1.970 178.037 176.000 0.111 0.000 0.960 93 Q CA 1.264 56.949 55.803 -0.198 0.000 0.847 93 Q CB -0.060 28.453 28.738 -0.376 0.000 0.915 93 Q HN 0.684 nan 8.270 nan 0.000 0.448 94 K N 0.344 120.784 120.400 0.067 0.000 2.063 94 K HA -0.189 4.146 4.320 0.025 0.000 0.208 94 K C 2.117 178.829 176.600 0.187 0.000 1.048 94 K CA 1.304 57.659 56.287 0.113 0.000 0.928 94 K CB -0.222 32.328 32.500 0.085 0.000 0.713 94 K HN 0.141 nan 8.250 nan 0.000 0.442 95 L N 0.622 122.009 121.223 0.273 0.000 1.994 95 L HA -0.160 4.195 4.340 0.025 0.000 0.208 95 L C 2.058 179.144 176.870 0.359 0.000 1.071 95 L CA 1.605 56.646 54.840 0.336 0.000 0.745 95 L CB -0.656 41.682 42.059 0.465 0.000 0.892 95 L HN 0.089 nan 8.230 nan 0.000 0.431 96 F N 0.752 120.903 119.950 0.334 0.000 2.126 96 F HA -0.228 4.314 4.527 0.025 0.000 0.299 96 F C 2.360 178.297 175.800 0.228 0.000 1.096 96 F CA 2.123 60.332 58.000 0.349 0.000 1.255 96 F CB -0.296 38.968 39.000 0.441 0.000 0.997 96 F HN 0.270 nan 8.300 nan 0.000 0.479 97 E N -0.227 120.063 120.200 0.151 0.000 2.150 97 E HA -0.139 4.226 4.350 0.025 0.000 0.193 97 E C 2.323 178.903 176.600 -0.034 0.000 0.985 97 E CA 0.943 57.346 56.400 0.004 0.000 0.814 97 E CB -0.346 29.404 29.700 0.083 0.000 0.752 97 E HN 0.478 nan 8.360 nan 0.000 0.466 98 A N 0.802 123.636 122.820 0.023 0.000 1.897 98 A HA -0.119 4.216 4.320 0.025 0.000 0.215 98 A C 2.132 179.706 177.584 -0.015 0.000 1.181 98 A CA 0.849 52.890 52.037 0.007 0.000 0.620 98 A CB -0.528 18.488 19.000 0.026 0.000 0.821 98 A HN 0.122 nan 8.150 nan 0.000 0.443 99 L N -0.544 120.677 121.223 -0.004 0.000 2.012 99 L HA -0.269 4.086 4.340 0.025 0.000 0.210 99 L C 2.931 179.758 176.870 -0.072 0.000 1.073 99 L CA 1.611 56.451 54.840 -0.001 0.000 0.748 99 L CB -0.606 41.503 42.059 0.084 0.000 0.891 99 L HN 0.456 nan 8.230 nan 0.000 0.431 100 Q N -0.183 119.490 119.800 -0.212 0.000 2.084 100 Q HA -0.242 4.113 4.340 0.025 0.000 0.202 100 Q C 2.462 178.407 176.000 -0.092 0.000 0.978 100 Q CA 2.030 57.711 55.803 -0.203 0.000 0.844 100 Q CB -0.299 28.241 28.738 -0.331 0.000 0.898 100 Q HN 0.712 nan 8.270 nan 0.000 0.426 101 E N 1.748 121.904 120.200 -0.073 0.000 2.160 101 E HA -0.168 4.197 4.350 0.025 0.000 0.195 101 E C 1.685 178.273 176.600 -0.021 0.000 0.991 101 E CA 1.161 57.539 56.400 -0.037 0.000 0.810 101 E CB -0.273 29.411 29.700 -0.027 0.000 0.742 101 E HN 0.056 nan 8.360 nan 0.000 0.466 102 K N -1.207 119.184 120.400 -0.015 0.000 2.387 102 K HA 0.206 4.541 4.320 0.025 0.000 0.198 102 K C 1.341 177.951 176.600 0.017 0.000 1.022 102 K CA 0.479 56.768 56.287 0.003 0.000 1.128 102 K CB 0.391 32.896 32.500 0.008 0.000 0.853 102 K HN 0.536 nan 8.250 nan 0.000 0.523 103 G N 2.048 110.852 108.800 0.008 0.000 2.203 103 G HA2 -0.318 3.657 3.960 0.025 0.000 0.263 103 G HA3 -0.318 3.657 3.960 0.025 0.000 0.263 103 G C 0.108 175.035 174.900 0.046 0.000 1.012 103 G CA 0.499 45.611 45.100 0.019 0.000 0.749 103 G HN 0.336 nan 8.290 nan 0.000 0.512 104 M N 0.911 120.553 119.600 0.070 0.000 2.105 104 M HA 0.324 4.819 4.480 0.025 0.000 0.350 104 M C 0.506 176.890 176.300 0.140 0.000 1.308 104 M CA -0.015 55.368 55.300 0.138 0.000 1.108 104 M CB 0.320 33.045 32.600 0.209 0.000 1.622 104 M HN 0.018 nan 8.290 nan 0.000 0.468 105 K N 5.208 125.669 120.400 0.102 0.000 2.143 105 K HA 0.481 4.816 4.320 0.025 0.000 0.272 105 K C -0.732 175.894 176.600 0.044 0.000 1.001 105 K CA -0.503 55.838 56.287 0.091 0.000 0.915 105 K CB 1.487 34.018 32.500 0.051 0.000 1.047 105 K HN 0.670 nan 8.250 nan 0.000 0.458 106 I N 2.859 123.477 120.570 0.080 0.000 2.428 106 I HA 0.011 4.196 4.170 0.025 0.000 0.289 106 I C 1.166 177.215 176.117 -0.114 0.000 1.019 106 I CA -0.253 60.987 61.300 -0.099 0.000 1.351 106 I CB 0.721 38.567 38.000 -0.255 0.000 1.412 106 I HN 0.573 nan 8.210 nan 0.000 0.513 107 N N 4.779 123.341 118.700 -0.230 0.000 2.482 107 N HA 0.198 4.953 4.740 0.025 0.000 0.179 107 N C -0.471 174.643 175.510 -0.660 0.000 1.039 107 N CA 0.793 53.627 53.050 -0.360 0.000 0.884 107 N CB 0.600 38.901 38.487 -0.309 0.000 1.113 107 N HN 0.327 nan 8.380 nan 0.000 0.440 108 F N -0.185 119.719 119.950 -0.076 0.000 2.619 108 F HA 0.468 5.010 4.527 0.025 0.000 0.308 108 F C -0.548 175.193 175.800 -0.098 0.000 1.097 108 F CA -0.979 57.012 58.000 -0.016 0.000 0.953 108 F CB 1.961 40.927 39.000 -0.056 0.000 1.287 108 F HN -0.435 nan 8.300 nan 0.000 0.446 109 V N 3.753 123.773 119.914 0.177 0.000 2.540 109 V HA 0.531 4.666 4.120 0.025 0.000 0.302 109 V C -0.459 175.599 176.094 -0.060 0.000 1.035 109 V CA -0.677 61.657 62.300 0.056 0.000 0.873 109 V CB 2.010 33.946 31.823 0.188 0.000 0.992 109 V HN 0.548 nan 8.190 nan 0.000 0.428 110 I N 3.823 124.363 120.570 -0.049 0.000 2.433 110 I HA 0.519 4.704 4.170 0.025 0.000 0.292 110 I C -0.173 175.922 176.117 -0.036 0.000 1.001 110 I CA -0.335 60.907 61.300 -0.096 0.000 1.119 110 I CB 1.912 39.892 38.000 -0.033 0.000 1.289 110 I HN 0.632 nan 8.210 nan 0.000 0.438 111 E N 7.124 127.255 120.200 -0.115 0.000 2.191 111 E HA 0.489 4.854 4.350 0.025 0.000 0.263 111 E C -1.307 175.341 176.600 0.079 0.000 0.881 111 E CA -0.685 55.755 56.400 0.066 0.000 0.757 111 E CB 1.638 31.392 29.700 0.090 0.000 1.147 111 E HN 0.503 nan 8.360 nan 0.000 0.414 112 I N 5.132 125.767 120.570 0.108 0.000 2.325 112 I HA 0.181 4.366 4.170 0.025 0.000 0.291 112 I C -0.512 175.668 176.117 0.104 0.000 1.019 112 I CA -0.599 60.749 61.300 0.081 0.000 1.302 112 I CB 0.702 38.731 38.000 0.049 0.000 1.401 112 I HN 0.380 nan 8.210 nan 0.000 0.485 113 L N 7.702 128.992 121.223 0.111 0.000 2.309 113 L HA 0.595 4.950 4.340 0.025 0.000 0.282 113 L C -0.660 176.280 176.870 0.117 0.000 1.036 113 L CA -0.308 54.616 54.840 0.140 0.000 0.806 113 L CB 1.368 43.518 42.059 0.151 0.000 1.220 113 L HN 0.392 nan 8.230 nan 0.000 0.429 114 L N 4.188 125.502 121.223 0.152 0.000 2.549 114 L HA 0.575 4.930 4.340 0.025 0.000 0.259 114 L C -2.484 174.490 176.870 0.174 0.000 0.934 114 L CA -1.189 53.725 54.840 0.124 0.000 0.865 114 L CB 2.272 44.386 42.059 0.091 0.000 1.352 114 L HN 0.308 nan 8.230 nan 0.000 0.410 115 P HA 0.266 nan 4.420 nan 0.000 0.271 115 P C 0.304 177.501 177.300 -0.172 0.000 1.218 115 P CA -0.330 62.763 63.100 -0.011 0.000 0.780 115 P CB 0.693 32.368 31.700 -0.042 0.000 0.901 116 R N 2.166 122.317 120.500 -0.583 0.000 2.096 116 R HA -0.254 4.101 4.340 0.025 0.000 0.240 116 R C 1.691 177.720 176.300 -0.452 0.000 1.139 116 R CA 1.759 57.257 56.100 -1.003 0.000 0.952 116 R CB -0.349 29.088 30.300 -1.438 0.000 0.854 116 R HN 0.367 nan 8.270 nan 0.000 0.436 117 E N 0.167 120.186 120.200 -0.303 0.000 2.058 117 E HA -0.133 4.232 4.350 0.025 0.000 0.194 117 E C 1.915 178.411 176.600 -0.175 0.000 0.997 117 E CA 1.625 57.907 56.400 -0.196 0.000 0.801 117 E CB -0.229 29.375 29.700 -0.160 0.000 0.746 117 E HN 0.247 nan 8.360 nan 0.000 0.450 118 V N 0.933 120.761 119.914 -0.144 0.000 2.287 118 V HA -0.300 3.835 4.120 0.025 0.000 0.248 118 V C 2.411 178.462 176.094 -0.071 0.000 1.053 118 V CA 1.946 64.182 62.300 -0.107 0.000 1.027 118 V CB -1.202 30.591 31.823 -0.051 0.000 0.646 118 V HN 0.406 nan 8.190 nan 0.000 0.447 119 A N -0.088 122.702 122.820 -0.050 0.000 1.873 119 A HA -0.331 4.004 4.320 0.025 0.000 0.218 119 A C 2.379 180.031 177.584 0.114 0.000 1.193 119 A CA 2.514 54.567 52.037 0.028 0.000 0.629 119 A CB -0.630 18.367 19.000 -0.005 0.000 0.826 119 A HN 0.519 nan 8.150 nan 0.000 0.447 120 K N -0.673 119.799 120.400 0.120 0.000 2.063 120 K HA -0.219 4.116 4.320 0.025 0.000 0.208 120 K C 1.706 178.304 176.600 -0.003 0.000 1.048 120 K CA 1.702 58.072 56.287 0.139 0.000 0.928 120 K CB -0.279 32.279 32.500 0.097 0.000 0.713 120 K HN 0.453 nan 8.250 nan 0.000 0.442 121 N N 0.930 119.539 118.700 -0.152 0.000 2.223 121 N HA -0.120 4.635 4.740 0.025 0.000 0.185 121 N C 1.757 177.256 175.510 -0.019 0.000 1.016 121 N CA 0.987 53.823 53.050 -0.356 0.000 0.863 121 N CB -0.153 37.767 38.487 -0.945 0.000 0.983 121 N HN 0.260 nan 8.380 nan 0.000 0.429 122 R N 0.344 120.868 120.500 0.039 0.000 2.115 122 R HA 0.063 4.418 4.340 0.025 0.000 0.230 122 R C 2.141 178.516 176.300 0.125 0.000 1.111 122 R CA 0.677 56.853 56.100 0.126 0.000 0.976 122 R CB -0.137 30.215 30.300 0.087 0.000 0.870 122 R HN 0.263 nan 8.270 nan 0.000 0.445 123 I N 0.367 120.997 120.570 0.099 0.000 2.193 123 I HA -0.264 3.921 4.170 0.025 0.000 0.240 123 I C 2.314 178.491 176.117 0.100 0.000 1.084 123 I CA 1.404 62.752 61.300 0.080 0.000 1.365 123 I CB -0.190 37.841 38.000 0.051 0.000 1.064 123 I HN 0.129 nan 8.210 nan 0.000 0.410 124 M N 0.426 120.101 119.600 0.124 0.000 2.296 124 M HA -0.056 4.439 4.480 0.025 0.000 0.265 124 M C 2.170 178.600 176.300 0.216 0.000 1.064 124 M CA 1.555 56.947 55.300 0.152 0.000 1.109 124 M CB -0.679 32.015 32.600 0.156 0.000 1.396 124 M HN 0.354 nan 8.290 nan 0.000 0.430 125 G N 0.458 109.458 108.800 0.332 0.000 2.598 125 G HA2 -0.051 3.924 3.960 0.025 0.000 0.215 125 G HA3 -0.051 3.924 3.960 0.025 0.000 0.215 125 G C 0.604 175.550 174.900 0.077 0.000 1.131 125 G CA -0.217 45.026 45.100 0.240 0.000 0.785 125 G HN 0.354 nan 8.290 nan 0.000 0.539 126 R N 0.752 121.304 120.500 0.086 0.000 2.538 126 R HA 0.280 4.635 4.340 0.025 0.000 0.282 126 R C -0.185 176.130 176.300 0.024 0.000 1.009 126 R CA 0.292 56.420 56.100 0.047 0.000 1.063 126 R CB 0.390 30.717 30.300 0.045 0.000 0.945 126 R HN 0.018 nan 8.270 nan 0.000 0.414 127 R N 2.840 123.348 120.500 0.012 0.000 2.621 127 R HA 0.457 4.812 4.340 0.025 0.000 0.292 127 R C -0.593 175.715 176.300 0.013 0.000 0.969 127 R CA -0.924 55.180 56.100 0.006 0.000 0.887 127 R CB 1.713 32.007 30.300 -0.009 0.000 1.180 127 R HN 0.449 nan 8.270 nan 0.000 0.450 128 I N 1.528 122.105 120.570 0.011 0.000 2.378 128 I HA 0.207 4.392 4.170 0.025 0.000 0.291 128 I C 0.584 176.707 176.117 0.010 0.000 0.992 128 I CA -1.130 60.176 61.300 0.010 0.000 1.154 128 I CB 1.515 39.516 38.000 0.001 0.000 1.315 128 I HN 0.523 nan 8.210 nan 0.000 0.448 129 C N 7.098 126.408 119.300 0.017 0.000 2.576 129 C HA 0.091 4.566 4.460 0.025 0.000 0.401 129 C C 2.107 177.089 174.990 -0.013 0.000 1.314 129 C CA -0.356 58.678 59.018 0.025 0.000 1.855 129 C CB -0.259 27.536 27.740 0.092 0.000 2.537 129 C HN 0.887 nan 8.230 nan 0.000 0.578 130 K N 3.737 124.135 120.400 -0.003 0.000 2.113 130 K HA -0.145 4.190 4.320 0.025 0.000 0.208 130 K C 1.425 178.007 176.600 -0.030 0.000 1.047 130 K CA 1.933 58.212 56.287 -0.013 0.000 0.928 130 K CB -0.016 32.482 32.500 -0.003 0.000 0.716 130 K HN 0.769 nan 8.250 nan 0.000 0.446 131 N N 0.527 119.208 118.700 -0.031 0.000 2.251 131 N HA -0.085 4.670 4.740 0.025 0.000 0.181 131 N C 0.340 175.773 175.510 -0.128 0.000 1.019 131 N CA 0.649 53.672 53.050 -0.045 0.000 0.862 131 N CB 0.047 38.540 38.487 0.010 0.000 0.992 131 N HN 0.129 nan 8.380 nan 0.000 0.429 132 N N -0.161 118.383 118.700 -0.260 0.000 2.629 132 N HA 0.153 4.908 4.740 0.025 0.000 0.277 132 N C -2.481 172.802 175.510 -0.378 0.000 1.188 132 N CA -1.198 51.593 53.050 -0.432 0.000 0.835 132 N CB 1.997 39.967 38.487 -0.862 0.000 1.420 132 N HN -0.115 nan 8.380 nan 0.000 0.542 133 P HA -0.006 nan 4.420 nan 0.000 0.230 133 P C 0.101 177.356 177.300 -0.075 0.000 1.158 133 P CA 0.839 63.879 63.100 -0.100 0.000 0.769 133 P CB 0.341 32.004 31.700 -0.063 0.000 0.807 134 N N -1.359 117.277 118.700 -0.107 0.000 2.461 134 N HA -0.035 4.720 4.740 0.025 0.000 0.188 134 N C 0.219 175.765 175.510 0.061 0.000 1.134 134 N CA -0.117 52.915 53.050 -0.030 0.000 0.878 134 N CB -0.607 37.865 38.487 -0.026 0.000 0.972 134 N HN 0.428 nan 8.380 nan 0.000 0.456 135 H N 1.684 120.752 119.070 -0.005 0.000 3.215 135 H HA 0.077 4.647 4.556 0.024 0.000 0.253 135 H C -2.187 173.139 175.328 -0.004 0.000 1.102 135 H CA -1.995 54.050 56.048 -0.005 0.000 1.482 135 H CB 0.152 29.911 29.762 -0.006 0.000 1.542 135 H HN 0.084 nan 8.280 nan 0.000 0.498 136 P HA -0.012 nan 4.420 nan 0.000 0.266 136 P C -0.475 176.850 177.300 0.041 0.000 1.215 136 P CA 0.239 63.374 63.100 0.058 0.000 0.763 136 P CB 0.530 32.254 31.700 0.039 0.000 0.806 137 N N 3.136 121.857 118.700 0.035 0.000 2.371 137 N HA 0.293 5.048 4.740 0.025 0.000 0.291 137 N C -1.358 174.157 175.510 0.008 0.000 1.053 137 N CA -0.356 52.703 53.050 0.015 0.000 0.870 137 N CB 1.833 40.329 38.487 0.015 0.000 1.503 137 N HN 0.310 nan 8.380 nan 0.000 0.485 138 N N 2.487 121.184 118.700 -0.006 0.000 2.542 138 N HA 0.178 4.933 4.740 0.025 0.000 0.288 138 N C 0.820 176.291 175.510 -0.065 0.000 1.115 138 N CA -0.366 52.681 53.050 -0.006 0.000 0.924 138 N CB 1.506 40.019 38.487 0.042 0.000 1.526 138 N HN 0.583 nan 8.380 nan 0.000 0.515 139 I N -0.133 120.332 120.570 -0.176 0.000 2.700 139 I HA 0.036 4.221 4.170 0.025 0.000 0.261 139 I C 0.392 176.201 176.117 -0.514 0.000 1.219 139 I CA 1.248 62.326 61.300 -0.370 0.000 1.463 139 I CB -0.249 37.442 38.000 -0.515 0.000 1.092 139 I HN 0.229 nan 8.210 nan 0.000 0.452 140 F N 1.261 121.218 119.950 0.011 0.000 2.678 140 F HA 0.456 4.985 4.527 0.003 0.000 0.305 140 F C 0.698 176.505 175.800 0.012 0.000 1.090 140 F CA -0.275 57.732 58.000 0.011 0.000 1.272 140 F CB 0.472 39.480 39.000 0.014 0.000 1.060 140 F HN -0.092 nan 8.300 nan 0.000 0.576 141 I N 0.506 121.154 120.570 0.130 0.000 2.359 141 I HA 0.139 4.324 4.170 0.025 0.000 0.284 141 I C 1.107 177.253 176.117 0.048 0.000 1.018 141 I CA -0.338 61.017 61.300 0.092 0.000 1.173 141 I CB 1.589 39.634 38.000 0.076 0.000 1.326 141 I HN -0.087 nan 8.210 nan 0.000 0.462 142 E N 5.493 125.722 120.200 0.048 0.000 2.097 142 E HA -0.247 4.118 4.350 0.025 0.000 0.196 142 E C 2.122 178.730 176.600 0.013 0.000 1.000 142 E CA 2.201 58.617 56.400 0.025 0.000 0.804 142 E CB 0.171 29.888 29.700 0.029 0.000 0.740 142 E HN 0.746 nan 8.360 nan 0.000 0.454 143 A N 0.671 123.501 122.820 0.017 0.000 2.076 143 A HA -0.103 4.232 4.320 0.025 0.000 0.220 143 A C 1.921 179.507 177.584 0.003 0.000 1.160 143 A CA 1.525 53.568 52.037 0.009 0.000 0.653 143 A CB -0.802 18.205 19.000 0.012 0.000 0.801 143 A HN 0.538 nan 8.150 nan 0.000 0.455 144 I N -2.361 118.213 120.570 0.006 0.000 3.424 144 I HA 0.282 4.467 4.170 0.025 0.000 0.339 144 I C -0.007 176.104 176.117 -0.010 0.000 1.549 144 I CA -0.781 60.519 61.300 -0.000 0.000 1.049 144 I CB 0.017 38.022 38.000 0.009 0.000 1.439 144 I HN 0.155 nan 8.210 nan 0.000 0.500 145 K N 1.257 121.647 120.400 -0.018 0.000 2.270 145 K HA 0.531 4.866 4.320 0.025 0.000 0.276 145 K C -2.564 174.013 176.600 -0.038 0.000 1.023 145 K CA -1.355 54.910 56.287 -0.037 0.000 0.955 145 K CB 0.122 32.594 32.500 -0.047 0.000 0.975 145 K HN -0.018 nan 8.250 nan 0.000 0.471 146 P HA -0.093 nan 4.420 nan 0.000 0.270 146 P C -0.936 176.344 177.300 -0.035 0.000 1.221 146 P CA -0.155 62.923 63.100 -0.037 0.000 0.788 146 P CB 0.331 32.005 31.700 -0.043 0.000 0.904 147 N N 0.988 119.671 118.700 -0.028 0.000 2.719 147 N HA 0.290 5.045 4.740 0.025 0.000 0.243 147 N C 0.953 176.448 175.510 -0.024 0.000 1.104 147 N CA 0.757 53.791 53.050 -0.026 0.000 0.981 147 N CB -0.938 37.534 38.487 -0.025 0.000 1.290 147 N HN 0.628 nan 8.380 nan 0.000 0.513 148 G N 3.750 112.534 108.800 -0.027 0.000 2.620 148 G HA2 -0.377 3.598 3.960 0.025 0.000 0.315 148 G HA3 -0.377 3.598 3.960 0.025 0.000 0.315 148 G C 0.454 175.336 174.900 -0.030 0.000 1.179 148 G CA 0.593 45.677 45.100 -0.027 0.000 0.971 148 G HN 0.549 nan 8.290 nan 0.000 0.544 149 D N 0.868 121.254 120.400 -0.023 0.000 2.350 149 D HA 0.311 4.966 4.640 0.025 0.000 0.213 149 D C 1.265 177.555 176.300 -0.015 0.000 1.031 149 D CA 1.137 55.124 54.000 -0.021 0.000 0.861 149 D CB 0.498 41.289 40.800 -0.015 0.000 0.926 149 D HN 0.886 nan 8.370 nan 0.000 0.520 150 V N -2.136 117.770 119.914 -0.013 0.000 3.046 150 V HA 0.414 4.549 4.120 0.025 0.000 0.316 150 V C 0.297 176.389 176.094 -0.004 0.000 1.104 150 V CA -1.557 60.740 62.300 -0.005 0.000 1.006 150 V CB 1.653 33.474 31.823 -0.002 0.000 1.058 150 V HN 0.004 nan 8.190 nan 0.000 0.440 151 C N 4.490 123.797 119.300 0.011 0.000 2.517 151 C HA 0.175 4.650 4.460 0.025 0.000 0.403 151 C C 2.375 177.355 174.990 -0.017 0.000 1.467 151 C CA 0.584 59.613 59.018 0.018 0.000 1.542 151 C CB -0.813 26.973 27.740 0.076 0.000 2.482 151 C HN 1.170 nan 8.230 nan 0.000 0.610 152 R N 4.174 124.655 120.500 -0.031 0.000 2.241 152 R HA -0.055 4.300 4.340 0.025 0.000 0.224 152 R C 1.139 177.385 176.300 -0.090 0.000 1.101 152 R CA 1.800 57.870 56.100 -0.050 0.000 0.995 152 R CB -0.405 29.870 30.300 -0.042 0.000 0.870 152 R HN 0.642 nan 8.270 nan 0.000 0.463 153 V N 0.833 120.656 119.914 -0.153 0.000 2.426 153 V HA -0.132 4.003 4.120 0.025 0.000 0.242 153 V C 2.230 178.179 176.094 -0.241 0.000 1.036 153 V CA 1.422 63.545 62.300 -0.295 0.000 1.044 153 V CB 0.299 31.709 31.823 -0.688 0.000 0.688 153 V HN 0.777 nan 8.190 nan 0.000 0.462 154 C N -1.656 117.552 119.300 -0.155 0.000 3.882 154 C HA 0.702 5.177 4.460 0.025 0.000 0.340 154 C C 1.754 176.746 174.990 0.004 0.000 1.563 154 C CA 0.017 59.010 59.018 -0.043 0.000 1.870 154 C CB 0.352 28.138 27.740 0.077 0.000 2.795 154 C HN 0.906 nan 8.230 nan 0.000 0.692 155 G N 0.900 109.700 108.800 0.001 0.000 2.176 155 G HA2 0.080 4.055 3.960 0.025 0.000 0.253 155 G HA3 0.080 4.055 3.960 0.025 0.000 0.253 155 G C 0.508 175.420 174.900 0.020 0.000 0.979 155 G CA 0.271 45.374 45.100 0.006 0.000 0.641 155 G HN 1.311 nan 8.290 nan 0.000 0.530 156 G N 0.101 108.926 108.800 0.043 0.000 2.606 156 G HA2 0.678 4.653 3.960 0.025 0.000 0.252 156 G HA3 0.678 4.653 3.960 0.025 0.000 0.252 156 G C 0.759 175.676 174.900 0.028 0.000 1.206 156 G CA 0.494 45.618 45.100 0.040 0.000 0.861 156 G HN 1.608 nan 8.290 nan 0.000 0.561 157 A N -0.258 122.572 122.820 0.018 0.000 2.520 157 A HA 0.441 4.776 4.320 0.025 0.000 0.235 157 A C 0.214 177.805 177.584 0.012 0.000 1.065 157 A CA 0.257 52.300 52.037 0.010 0.000 0.764 157 A CB 0.030 19.033 19.000 0.005 0.000 1.002 157 A HN 0.590 nan 8.150 nan 0.000 0.502 158 L N 1.820 123.046 121.223 0.006 0.000 2.346 158 L HA 0.629 4.984 4.340 0.025 0.000 0.274 158 L C 0.350 177.221 176.870 0.000 0.000 1.007 158 L CA -0.364 54.479 54.840 0.005 0.000 0.818 158 L CB 2.211 44.270 42.059 0.000 0.000 1.284 158 L HN 0.929 nan 8.230 nan 0.000 0.424 159 S N 0.980 116.680 115.700 0.001 0.000 2.618 159 S HA 0.860 5.345 4.470 0.025 0.000 0.277 159 S C -0.744 173.858 174.600 0.002 0.000 1.138 159 S CA -0.861 57.340 58.200 0.000 0.000 0.844 159 S CB 1.959 65.159 63.200 0.000 0.000 1.127 159 S HN 0.685 nan 8.310 nan 0.000 0.474 160 A N 1.453 124.275 122.820 0.004 0.000 2.310 160 A HA 0.670 5.005 4.320 0.025 0.000 0.299 160 A C 0.171 177.761 177.584 0.009 0.000 1.147 160 A CA -0.862 51.181 52.037 0.009 0.000 0.818 160 A CB 0.323 19.331 19.000 0.013 0.000 1.096 160 A HN 0.761 nan 8.150 nan 0.000 0.495 161 R N 1.998 122.505 120.500 0.011 0.000 2.298 161 R HA 0.350 4.705 4.340 0.025 0.000 0.310 161 R C 1.206 177.512 176.300 0.010 0.000 1.068 161 R CA 0.293 56.399 56.100 0.009 0.000 0.957 161 R CB 1.141 31.446 30.300 0.009 0.000 1.003 161 R HN 0.840 nan 8.270 nan 0.000 0.454 162 A N 3.432 126.256 122.820 0.007 0.000 1.892 162 A HA -0.235 4.099 4.320 0.025 0.000 0.218 162 A C 1.330 178.918 177.584 0.006 0.000 1.188 162 A CA 1.699 53.740 52.037 0.007 0.000 0.631 162 A CB -0.219 18.785 19.000 0.005 0.000 0.822 162 A HN 0.707 nan 8.150 nan 0.000 0.447 163 D N 0.034 120.436 120.400 0.004 0.000 2.178 163 D HA -0.102 4.553 4.640 0.025 0.000 0.202 163 D C 1.109 177.409 176.300 0.001 0.000 0.974 163 D CA 1.183 55.183 54.000 -0.000 0.000 0.841 163 D CB -0.399 40.400 40.800 -0.003 0.000 0.953 163 D HN 0.400 nan 8.370 nan 0.000 0.478 164 D N 0.357 120.762 120.400 0.009 0.000 2.264 164 D HA -0.082 4.573 4.640 0.025 0.000 0.208 164 D C 1.530 177.844 176.300 0.024 0.000 0.966 164 D CA 0.667 54.677 54.000 0.017 0.000 0.864 164 D CB 0.083 40.899 40.800 0.028 0.000 0.933 164 D HN 0.200 nan 8.370 nan 0.000 0.499 165 Q N 0.285 120.097 119.800 0.021 0.000 2.280 165 Q HA 0.024 4.379 4.340 0.025 0.000 0.201 165 Q C -0.086 175.923 176.000 0.016 0.000 0.890 165 Q CA 0.064 55.883 55.803 0.026 0.000 0.947 165 Q CB 0.285 29.039 28.738 0.027 0.000 1.081 165 Q HN 0.154 nan 8.270 nan 0.000 0.502 166 D N 1.436 121.839 120.400 0.006 0.000 2.483 166 D HA 0.046 4.701 4.640 0.025 0.000 0.220 166 D C 0.552 176.849 176.300 -0.006 0.000 1.173 166 D CA 0.059 54.059 54.000 -0.000 0.000 0.964 166 D CB 0.501 41.298 40.800 -0.005 0.000 1.046 166 D HN 0.085 nan 8.370 nan 0.000 0.517 167 E N 1.579 121.779 120.200 0.001 0.000 2.106 167 E HA -0.092 4.273 4.350 0.025 0.000 0.192 167 E C 1.957 178.554 176.600 -0.005 0.000 0.984 167 E CA 0.727 57.126 56.400 -0.001 0.000 0.806 167 E CB 0.142 29.846 29.700 0.008 0.000 0.750 167 E HN 0.598 nan 8.360 nan 0.000 0.458 168 G N 1.578 110.377 108.800 -0.001 0.000 2.476 168 G HA2 -0.320 3.655 3.960 0.025 0.000 0.218 168 G HA3 -0.320 3.655 3.960 0.025 0.000 0.218 168 G C 1.690 176.586 174.900 -0.008 0.000 1.164 168 G CA 1.078 46.178 45.100 -0.000 0.000 0.768 168 G HN 0.362 nan 8.290 nan 0.000 0.560 169 A N 0.203 123.013 122.820 -0.016 0.000 1.968 169 A HA 0.215 4.550 4.320 0.025 0.000 0.217 169 A C 2.402 179.953 177.584 -0.054 0.000 1.169 169 A CA 1.007 53.029 52.037 -0.025 0.000 0.638 169 A CB -0.212 18.774 19.000 -0.024 0.000 0.812 169 A HN 0.389 nan 8.150 nan 0.000 0.446 170 I N 0.007 120.530 120.570 -0.078 0.000 2.233 170 I HA -0.212 3.973 4.170 0.025 0.000 0.243 170 I C 1.964 177.973 176.117 -0.180 0.000 1.093 170 I CA 1.005 62.199 61.300 -0.177 0.000 1.380 170 I CB -0.446 37.461 38.000 -0.154 0.000 1.067 170 I HN 0.263 nan 8.210 nan 0.000 0.413 171 N N 1.416 120.087 118.700 -0.049 0.000 2.205 171 N HA -0.194 4.561 4.740 0.025 0.000 0.186 171 N C 1.994 177.535 175.510 0.052 0.000 1.015 171 N CA 1.883 54.953 53.050 0.033 0.000 0.862 171 N CB -0.389 38.121 38.487 0.038 0.000 0.986 171 N HN 0.415 nan 8.380 nan 0.000 0.429 172 K N 1.653 122.065 120.400 0.019 0.000 2.057 172 K HA -0.001 4.334 4.320 0.025 0.000 0.206 172 K C 2.176 178.807 176.600 0.052 0.000 1.050 172 K CA 0.991 57.298 56.287 0.033 0.000 0.935 172 K CB -0.579 31.930 32.500 0.015 0.000 0.715 172 K HN 0.230 nan 8.250 nan 0.000 0.439 173 R N -0.771 119.739 120.500 0.016 0.000 2.092 173 R HA -0.040 4.315 4.340 0.025 0.000 0.231 173 R C 2.254 178.669 176.300 0.192 0.000 1.119 173 R CA 1.623 57.751 56.100 0.045 0.000 0.970 173 R CB -0.295 29.984 30.300 -0.036 0.000 0.864 173 R HN 0.750 nan 8.270 nan 0.000 0.440 174 H N -0.206 118.966 119.070 0.170 0.000 2.428 174 H HA -0.052 4.518 4.556 0.023 0.000 0.296 174 H C 1.404 176.923 175.328 0.319 0.000 1.062 174 H CA 0.412 56.652 56.048 0.319 0.000 1.350 174 H CB 0.244 30.165 29.762 0.265 0.000 1.403 174 H HN 0.157 nan 8.280 nan 0.000 0.533 175 D N 0.785 121.362 120.400 0.295 0.000 2.116 175 D HA -0.160 4.495 4.640 0.025 0.000 0.193 175 D C 2.098 178.494 176.300 0.160 0.000 0.998 175 D CA 1.071 55.184 54.000 0.188 0.000 0.836 175 D CB -0.156 40.711 40.800 0.111 0.000 0.951 175 D HN 0.416 nan 8.370 nan 0.000 0.449 176 I N -0.485 120.173 120.570 0.146 0.000 2.202 176 I HA -0.265 3.920 4.170 0.025 0.000 0.242 176 I C 2.321 178.479 176.117 0.068 0.000 1.091 176 I CA 0.793 62.144 61.300 0.086 0.000 1.368 176 I CB -0.309 37.734 38.000 0.072 0.000 1.058 176 I HN -0.021 nan 8.210 nan 0.000 0.410 177 Y N 0.933 121.261 120.300 0.045 0.000 2.114 177 Y HA -0.296 4.270 4.550 0.026 0.000 0.284 177 Y C 2.135 177.921 175.900 -0.190 0.000 1.143 177 Y CA 1.775 59.823 58.100 -0.088 0.000 1.135 177 Y CB -0.393 37.993 38.460 -0.124 0.000 0.980 177 Y HN 0.060 nan 8.280 nan 0.000 0.499 178 Y N 0.051 120.428 120.300 0.128 0.000 2.529 178 Y HA 0.002 4.568 4.550 0.027 0.000 0.290 178 Y C 0.680 176.553 175.900 -0.044 0.000 1.177 178 Y CA 0.219 58.340 58.100 0.035 0.000 1.305 178 Y CB -0.643 37.869 38.460 0.086 0.000 1.047 178 Y HN 0.078 nan 8.280 nan 0.000 0.522 179 N N 1.126 119.846 118.700 0.033 0.000 2.423 179 N HA -0.080 4.675 4.740 0.025 0.000 0.275 179 N C 0.905 176.368 175.510 -0.078 0.000 1.283 179 N CA 0.683 53.728 53.050 -0.009 0.000 0.932 179 N CB 0.581 39.061 38.487 -0.011 0.000 1.185 179 N HN 0.277 nan 8.380 nan 0.000 0.483 180 T N -0.348 114.192 114.554 -0.024 0.000 3.107 180 T HA 0.065 4.430 4.350 0.025 0.000 0.249 180 T C 1.551 176.245 174.700 -0.010 0.000 1.096 180 T CA 0.114 62.203 62.100 -0.019 0.000 1.012 180 T CB -0.011 68.906 68.868 0.082 0.000 0.977 180 T HN 0.136 nan 8.240 nan 0.000 0.527 181 V N 2.951 122.853 119.914 -0.021 0.000 2.283 181 V HA 0.060 4.195 4.120 0.025 0.000 0.239 181 V C 1.780 177.845 176.094 -0.048 0.000 1.035 181 V CA 1.801 64.088 62.300 -0.021 0.000 1.018 181 V CB -0.259 31.555 31.823 -0.014 0.000 0.658 181 V HN 0.760 nan 8.190 nan 0.000 0.459 182 D N -1.489 118.872 120.400 -0.065 0.000 2.602 182 D HA 0.223 4.878 4.640 0.025 0.000 0.265 182 D C 0.597 176.829 176.300 -0.114 0.000 1.454 182 D CA 0.498 54.444 54.000 -0.090 0.000 0.795 182 D CB -0.352 40.403 40.800 -0.075 0.000 1.140 182 D HN 0.296 nan 8.370 nan 0.000 0.486 183 G N 0.143 108.866 108.800 -0.127 0.000 2.531 183 G HA2 0.312 4.287 3.960 0.025 0.000 0.253 183 G HA3 0.312 4.287 3.960 0.025 0.000 0.253 183 G C 0.908 175.655 174.900 -0.255 0.000 1.439 183 G CA 0.208 45.215 45.100 -0.154 0.000 1.056 183 G HN 0.020 nan 8.290 nan 0.000 0.555 184 T N 0.193 114.542 114.554 -0.342 0.000 2.812 184 T HA -0.090 4.275 4.350 0.025 0.000 0.264 184 T C 2.435 176.698 174.700 -0.729 0.000 1.042 184 T CA 0.606 62.439 62.100 -0.444 0.000 1.140 184 T CB -0.230 68.379 68.868 -0.430 0.000 0.870 184 T HN 0.068 nan 8.240 nan 0.000 0.445 185 L N 1.614 122.276 121.223 -0.935 0.000 2.043 185 L HA -0.016 4.339 4.340 0.025 0.000 0.212 185 L C 2.769 179.029 176.870 -1.016 0.000 1.075 185 L CA 1.605 55.831 54.840 -1.022 0.000 0.752 185 L CB -1.346 40.232 42.059 -0.801 0.000 0.891 185 L HN 0.299 nan 8.230 nan 0.000 0.432 186 A N -1.232 121.251 122.820 -0.563 0.000 1.933 186 A HA -0.101 4.234 4.320 0.025 0.000 0.218 186 A C 2.456 179.889 177.584 -0.252 0.000 1.175 186 A CA 1.639 53.489 52.037 -0.311 0.000 0.628 186 A CB -0.791 18.112 19.000 -0.162 0.000 0.814 186 A HN 0.437 nan 8.150 nan 0.000 0.444 187 A N -0.083 122.560 122.820 -0.295 0.000 1.898 187 A HA 0.184 4.519 4.320 0.025 0.000 0.216 187 A C 2.503 179.974 177.584 -0.190 0.000 1.181 187 A CA 1.998 53.937 52.037 -0.163 0.000 0.620 187 A CB -0.989 17.977 19.000 -0.058 0.000 0.819 187 A HN 1.005 nan 8.150 nan 0.000 0.442 188 A N -1.099 121.301 122.820 -0.700 0.000 1.877 188 A HA -0.063 4.272 4.320 0.025 0.000 0.216 188 A C 2.058 179.583 177.584 -0.098 0.000 1.186 188 A CA 1.593 53.146 52.037 -0.807 0.000 0.620 188 A CB -0.812 17.596 19.000 -0.987 0.000 0.822 188 A HN 0.556 nan 8.150 nan 0.000 0.443 189 Y N -1.613 118.578 120.300 -0.183 0.000 2.352 189 Y HA -0.165 4.400 4.550 0.025 0.000 0.292 189 Y C 2.199 178.003 175.900 -0.161 0.000 1.136 189 Y CA 0.315 58.302 58.100 -0.187 0.000 1.227 189 Y CB -1.426 36.945 38.460 -0.150 0.000 0.991 189 Y HN 0.579 nan 8.280 nan 0.000 0.545 190 Y N -0.383 119.853 120.300 -0.107 0.000 2.128 190 Y HA -0.334 4.231 4.550 0.025 0.000 0.284 190 Y C 1.969 177.683 175.900 -0.309 0.000 1.154 190 Y CA 1.556 59.511 58.100 -0.242 0.000 1.149 190 Y CB -0.919 37.342 38.460 -0.332 0.000 0.976 190 Y HN 0.056 nan 8.280 nan 0.000 0.505 191 Y N 0.622 120.887 120.300 -0.059 0.000 2.163 191 Y HA -0.194 4.371 4.550 0.025 0.000 0.288 191 Y C 2.683 178.605 175.900 0.036 0.000 1.136 191 Y CA 1.945 60.072 58.100 0.045 0.000 1.147 191 Y CB -0.757 37.882 38.460 0.299 0.000 0.987 191 Y HN 0.073 nan 8.280 nan 0.000 0.509 192 K N 0.380 120.714 120.400 -0.109 0.000 2.059 192 K HA -0.239 4.096 4.320 0.025 0.000 0.212 192 K C 1.487 177.869 176.600 -0.364 0.000 1.050 192 K CA 2.041 57.932 56.287 -0.660 0.000 0.927 192 K CB -0.181 31.670 32.500 -1.082 0.000 0.714 192 K HN 0.233 nan 8.250 nan 0.000 0.447 193 N N 0.446 118.964 118.700 -0.302 0.000 2.512 193 N HA -0.090 4.665 4.740 0.025 0.000 0.183 193 N C 1.405 176.735 175.510 -0.300 0.000 1.073 193 N CA 1.246 54.135 53.050 -0.269 0.000 0.911 193 N CB 0.108 38.467 38.487 -0.213 0.000 0.964 193 N HN 0.560 nan 8.380 nan 0.000 0.447 194 M N -2.768 116.607 119.600 -0.376 0.000 2.313 194 M HA 0.471 4.966 4.480 0.025 0.000 0.273 194 M C 1.572 177.533 176.300 -0.564 0.000 1.049 194 M CA -0.098 54.951 55.300 -0.418 0.000 1.004 194 M CB 0.487 32.772 32.600 -0.525 0.000 1.461 194 M HN -0.121 nan 8.290 nan 0.000 0.514 195 A N 1.894 124.316 122.820 -0.663 0.000 1.884 195 A HA -0.100 4.235 4.320 0.025 0.000 0.219 195 A C 2.464 179.618 177.584 -0.717 0.000 1.197 195 A CA 2.761 54.118 52.037 -1.133 0.000 0.637 195 A CB -1.159 17.560 19.000 -0.469 0.000 0.827 195 A HN 0.716 nan 8.150 nan 0.000 0.450 196 A N -0.822 121.764 122.820 -0.391 0.000 1.877 196 A HA 0.058 4.393 4.320 0.025 0.000 0.216 196 A C 2.415 179.866 177.584 -0.222 0.000 1.186 196 A CA 3.040 54.926 52.037 -0.252 0.000 0.620 196 A CB -1.014 17.887 19.000 -0.166 0.000 0.822 196 A HN 0.812 nan 8.150 nan 0.000 0.443 197 K N -0.287 119.982 120.400 -0.218 0.000 2.097 197 K HA -0.123 4.212 4.320 0.025 0.000 0.206 197 K C 1.671 178.199 176.600 -0.120 0.000 1.049 197 K CA 1.853 58.054 56.287 -0.142 0.000 0.933 197 K CB -0.556 31.875 32.500 -0.115 0.000 0.717 197 K HN 0.560 nan 8.250 nan 0.000 0.442 198 E N -1.571 118.509 120.200 -0.200 0.000 2.447 198 E HA 0.131 4.496 4.350 0.025 0.000 0.195 198 E C 1.012 177.600 176.600 -0.019 0.000 1.028 198 E CA 0.673 57.047 56.400 -0.043 0.000 0.876 198 E CB 0.594 30.347 29.700 0.088 0.000 0.885 198 E HN 0.731 nan 8.360 nan 0.000 0.500 199 G N 1.856 110.556 108.800 -0.165 0.000 2.140 199 G HA2 -0.238 3.736 3.960 0.025 0.000 0.211 199 G HA3 -0.238 3.736 3.960 0.025 0.000 0.211 199 G C -0.026 174.853 174.900 -0.036 0.000 1.013 199 G CA 0.359 45.409 45.100 -0.083 0.000 0.705 199 G HN 0.243 nan 8.290 nan 0.000 0.508 200 F N -1.242 118.670 119.950 -0.062 0.000 2.594 200 F HA 0.897 5.439 4.527 0.025 0.000 0.335 200 F C -0.157 175.579 175.800 -0.107 0.000 1.058 200 F CA -2.224 55.692 58.000 -0.140 0.000 0.981 200 F CB 1.427 40.377 39.000 -0.083 0.000 1.289 200 F HN 0.086 nan 8.300 nan 0.000 0.490 201 V N 1.671 121.661 119.914 0.127 0.000 2.459 201 V HA 0.260 4.395 4.120 0.025 0.000 0.295 201 V C -1.347 175.008 176.094 0.435 0.000 1.029 201 V CA -0.770 61.643 62.300 0.188 0.000 0.874 201 V CB 1.258 33.165 31.823 0.140 0.000 0.985 201 V HN 0.786 nan 8.190 nan 0.000 0.438 202 Y N 5.525 125.983 120.300 0.263 0.000 2.341 202 Y HA 0.624 5.189 4.550 0.025 0.000 0.340 202 Y C -0.120 175.909 175.900 0.215 0.000 0.997 202 Y CA -0.512 57.758 58.100 0.284 0.000 1.149 202 Y CB 1.045 39.648 38.460 0.239 0.000 1.171 202 Y HN 0.544 nan 8.280 nan 0.000 0.494 203 I N 6.399 126.957 120.570 -0.020 0.000 2.330 203 I HA 0.236 4.421 4.170 0.025 0.000 0.289 203 I C -0.581 175.484 176.117 -0.086 0.000 1.001 203 I CA -0.443 60.864 61.300 0.012 0.000 1.193 203 I CB 1.224 39.236 38.000 0.021 0.000 1.345 203 I HN 0.560 nan 8.210 nan 0.000 0.461 204 E N 7.091 127.324 120.200 0.054 0.000 2.115 204 E HA 0.501 4.866 4.350 0.025 0.000 0.282 204 E C -1.110 175.532 176.600 0.070 0.000 0.987 204 E CA -0.463 55.991 56.400 0.090 0.000 0.797 204 E CB 1.412 31.227 29.700 0.192 0.000 1.086 204 E HN 0.455 nan 8.360 nan 0.000 0.397 205 L N 3.005 124.262 121.223 0.056 0.000 2.313 205 L HA 0.287 4.642 4.340 0.025 0.000 0.283 205 L C -0.033 176.872 176.870 0.058 0.000 1.013 205 L CA -1.019 53.850 54.840 0.047 0.000 0.816 205 L CB 1.368 43.444 42.059 0.029 0.000 1.236 205 L HN 0.449 nan 8.230 nan 0.000 0.419 206 D N 2.481 122.914 120.400 0.055 0.000 2.412 206 D HA 0.015 4.670 4.640 0.025 0.000 0.257 206 D C 1.024 177.352 176.300 0.047 0.000 1.217 206 D CA 0.314 54.346 54.000 0.055 0.000 0.897 206 D CB 1.783 42.611 40.800 0.047 0.000 1.132 206 D HN 0.723 nan 8.370 nan 0.000 0.493 207 G N 3.312 112.142 108.800 0.051 0.000 2.985 207 G HA2 -0.088 3.887 3.960 0.025 0.000 0.209 207 G HA3 -0.088 3.887 3.960 0.025 0.000 0.209 207 G C 1.082 176.005 174.900 0.038 0.000 1.165 207 G CA -0.135 44.989 45.100 0.041 0.000 0.776 207 G HN 0.541 nan 8.290 nan 0.000 0.541 208 E N 0.187 120.410 120.200 0.039 0.000 2.435 208 E HA 0.100 4.465 4.350 0.025 0.000 0.195 208 E C 1.819 178.439 176.600 0.033 0.000 1.029 208 E CA -0.132 56.290 56.400 0.036 0.000 0.865 208 E CB 0.353 30.074 29.700 0.036 0.000 0.833 208 E HN 0.352 nan 8.360 nan 0.000 0.510 209 G N 1.153 109.971 108.800 0.030 0.000 2.588 209 G HA2 0.141 4.116 3.960 0.025 0.000 0.278 209 G HA3 0.141 4.116 3.960 0.025 0.000 0.278 209 G C 0.037 174.951 174.900 0.023 0.000 1.307 209 G CA -0.335 44.780 45.100 0.025 0.000 1.016 209 G HN 0.178 nan 8.290 nan 0.000 0.503 210 S N -1.220 114.491 115.700 0.019 0.000 2.585 210 S HA 0.175 4.660 4.470 0.025 0.000 0.273 210 S C 1.505 176.113 174.600 0.013 0.000 1.339 210 S CA -0.562 57.647 58.200 0.016 0.000 1.028 210 S CB 1.096 64.304 63.200 0.012 0.000 0.906 210 S HN 0.386 nan 8.310 nan 0.000 0.528 211 I N 0.839 121.416 120.570 0.012 0.000 2.194 211 I HA -0.217 3.968 4.170 0.025 0.000 0.246 211 I C 1.943 178.063 176.117 0.004 0.000 1.093 211 I CA 1.693 62.997 61.300 0.008 0.000 1.355 211 I CB -0.429 37.575 38.000 0.006 0.000 1.046 211 I HN 0.633 nan 8.210 nan 0.000 0.413 212 D N -0.214 120.188 120.400 0.003 0.000 2.117 212 D HA -0.154 4.501 4.640 0.025 0.000 0.198 212 D C 2.344 178.646 176.300 0.003 0.000 0.982 212 D CA 1.308 55.309 54.000 0.001 0.000 0.828 212 D CB -0.224 40.576 40.800 -0.000 0.000 0.967 212 D HN 0.116 nan 8.370 nan 0.000 0.464 213 S N -0.426 115.277 115.700 0.006 0.000 2.382 213 S HA -0.098 4.386 4.470 0.025 0.000 0.228 213 S C 2.045 176.650 174.600 0.009 0.000 1.027 213 S CA 0.706 58.911 58.200 0.008 0.000 0.991 213 S CB -0.231 62.975 63.200 0.011 0.000 0.823 213 S HN 0.176 nan 8.310 nan 0.000 0.469 214 I N 1.152 121.728 120.570 0.010 0.000 2.202 214 I HA -0.138 4.047 4.170 0.025 0.000 0.242 214 I C 2.579 178.698 176.117 0.004 0.000 1.091 214 I CA 1.319 62.625 61.300 0.010 0.000 1.368 214 I CB -0.344 37.664 38.000 0.012 0.000 1.058 214 I HN 0.317 nan 8.210 nan 0.000 0.410 215 K N 1.018 121.418 120.400 0.001 0.000 2.032 215 K HA -0.253 4.082 4.320 0.025 0.000 0.209 215 K C 1.622 178.221 176.600 -0.002 0.000 1.048 215 K CA 2.169 58.455 56.287 -0.002 0.000 0.927 215 K CB -0.082 32.415 32.500 -0.005 0.000 0.712 215 K HN 0.187 nan 8.250 nan 0.000 0.441 216 D N -0.108 120.292 120.400 -0.000 0.000 2.178 216 D HA -0.089 4.566 4.640 0.025 0.000 0.202 216 D C 1.748 178.050 176.300 0.003 0.000 0.974 216 D CA 1.262 55.263 54.000 0.001 0.000 0.841 216 D CB -0.279 40.522 40.800 0.001 0.000 0.953 216 D HN 0.293 nan 8.370 nan 0.000 0.478 217 T N 1.100 115.656 114.554 0.003 0.000 2.737 217 T HA -0.076 4.289 4.350 0.025 0.000 0.265 217 T C 2.019 176.714 174.700 -0.008 0.000 1.038 217 T CA 0.369 62.471 62.100 0.004 0.000 1.144 217 T CB -0.235 68.639 68.868 0.009 0.000 0.866 217 T HN 0.127 nan 8.240 nan 0.000 0.434 218 L N 0.725 121.939 121.223 -0.015 0.000 1.988 218 L HA -0.033 4.322 4.340 0.025 0.000 0.207 218 L C 2.421 179.259 176.870 -0.054 0.000 1.071 218 L CA 1.467 56.283 54.840 -0.040 0.000 0.744 218 L CB -0.446 41.594 42.059 -0.031 0.000 0.893 218 L HN 0.289 nan 8.230 nan 0.000 0.433 219 L N -0.075 121.143 121.223 -0.008 0.000 2.013 219 L HA -0.261 4.094 4.340 0.025 0.000 0.212 219 L C 2.853 179.740 176.870 0.028 0.000 1.073 219 L CA 1.459 56.324 54.840 0.043 0.000 0.753 219 L CB -0.964 41.121 42.059 0.042 0.000 0.890 219 L HN 0.367 nan 8.230 nan 0.000 0.432 220 A N -0.594 122.230 122.820 0.008 0.000 1.933 220 A HA -0.209 4.126 4.320 0.025 0.000 0.218 220 A C 2.217 179.795 177.584 -0.011 0.000 1.175 220 A CA 1.301 53.343 52.037 0.010 0.000 0.628 220 A CB -0.334 18.674 19.000 0.012 0.000 0.814 220 A HN 0.455 nan 8.150 nan 0.000 0.444 221 Q N -0.111 119.659 119.800 -0.049 0.000 2.224 221 Q HA -0.039 4.316 4.340 0.025 0.000 0.203 221 Q C 1.847 177.721 176.000 -0.210 0.000 0.970 221 Q CA 1.117 56.877 55.803 -0.073 0.000 0.865 221 Q CB -0.520 28.176 28.738 -0.070 0.000 0.922 221 Q HN 0.752 nan 8.270 nan 0.000 0.445 222 L N -0.279 120.730 121.223 -0.356 0.000 2.509 222 L HA 0.209 4.564 4.340 0.025 0.000 0.222 222 L C 1.226 177.937 176.870 -0.265 0.000 1.123 222 L CA -0.096 54.379 54.840 -0.608 0.000 0.856 222 L CB -0.329 41.252 42.059 -0.796 0.000 0.985 222 L HN -0.064 nan 8.230 nan 0.000 0.456 223 A N 0.000 122.799 122.820 -0.035 0.000 2.254 223 A HA 0.000 4.335 4.320 0.025 0.000 0.244 223 A CA 0.000 52.095 52.037 0.097 0.000 0.836 223 A CB 0.000 19.067 19.000 0.112 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486