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 3kxp_1_G DATA FIRST_RESID 11 DATA SEQUENCE HFISRRVDIG RITLNVREKG SGPLXLFFHG ITSNSAVFEP LXIRLSDRFT DATA SEQUENCE TIAVDQRGHG LSDKPETGYE ANDYADDIAG LIRTLARGHA ILVGHSLGAR DATA SEQUENCE NSVTAAAKYP DLVRSVVAID FTPYIETEAL DALEARVNAG SQLFEDIKAV DATA SEQUENCE EAYLAGRYPN IPADAIRIRA ESGYQPVDGG LRPLASSAAX AQTARGLRSD DATA SEQUENCE LVPAYRDVTK PVLIVRGESS KLVSAAALAK TSRLRPDLPV VVVPGADHYV DATA SEQUENCE NEVSPEITLK AITNFIDA 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 11 H HA 0.000 nan 4.556 nan 0.000 0.296 11 H C 0.000 175.219 175.328 -0.181 0.000 0.993 11 H CA 0.000 56.017 56.048 -0.051 0.000 1.023 11 H CB 0.000 29.715 29.762 -0.079 0.000 1.292 12 F N 1.443 121.381 119.950 -0.020 0.000 2.432 12 F HA 0.571 5.098 4.527 0.000 0.000 0.329 12 F C 1.016 176.813 175.800 -0.004 0.000 1.076 12 F CA -1.036 56.937 58.000 -0.045 0.000 1.018 12 F CB 1.438 40.401 39.000 -0.061 0.000 1.201 12 F HN 0.245 nan 8.300 nan 0.000 0.489 13 I N 1.724 122.393 120.570 0.165 0.000 2.321 13 I HA 0.281 4.451 4.170 0.000 0.000 0.291 13 I C -0.371 175.804 176.117 0.097 0.000 0.998 13 I CA -0.215 61.147 61.300 0.103 0.000 1.227 13 I CB 1.122 39.159 38.000 0.061 0.000 1.368 13 I HN 0.483 nan 8.210 nan 0.000 0.466 14 S N 6.946 122.692 115.700 0.076 0.000 2.617 14 S HA 0.769 5.239 4.470 0.000 0.000 0.283 14 S C -0.397 174.227 174.600 0.040 0.000 1.189 14 S CA -0.782 57.449 58.200 0.052 0.000 1.036 14 S CB 1.508 64.732 63.200 0.040 0.000 1.014 14 S HN 0.736 nan 8.310 nan 0.000 0.522 15 R N 0.716 121.236 120.500 0.033 0.000 2.725 15 R HA 0.304 4.644 4.340 0.000 0.000 0.254 15 R C -1.865 174.451 176.300 0.026 0.000 1.076 15 R CA -0.892 55.225 56.100 0.029 0.000 0.940 15 R CB 0.874 31.191 30.300 0.028 0.000 1.260 15 R HN 0.508 nan 8.270 nan 0.000 0.466 16 R N 1.839 122.354 120.500 0.024 0.000 2.298 16 R HA 0.368 4.708 4.340 0.000 0.000 0.310 16 R C -0.369 175.945 176.300 0.022 0.000 1.068 16 R CA -0.637 55.477 56.100 0.025 0.000 0.957 16 R CB 1.592 31.907 30.300 0.024 0.000 1.003 16 R HN 0.323 nan 8.270 nan 0.000 0.454 17 V N 2.912 122.840 119.914 0.023 0.000 2.435 17 V HA 0.085 4.205 4.120 0.000 0.000 0.290 17 V C 0.002 176.106 176.094 0.016 0.000 1.030 17 V CA -0.763 61.548 62.300 0.019 0.000 0.881 17 V CB 1.664 33.499 31.823 0.020 0.000 0.983 17 V HN 0.636 nan 8.190 nan 0.000 0.445 18 D N 4.238 124.644 120.400 0.011 0.000 2.249 18 D HA 0.333 4.973 4.640 0.000 0.000 0.246 18 D C 0.538 176.840 176.300 0.003 0.000 1.114 18 D CA -0.385 53.619 54.000 0.007 0.000 0.854 18 D CB 1.473 42.276 40.800 0.005 0.000 1.132 18 D HN 0.590 nan 8.370 nan 0.000 0.461 19 I N 0.806 121.375 120.570 -0.001 0.000 3.936 19 I HA 0.492 4.662 4.170 0.000 0.000 0.330 19 I C 1.013 177.122 176.117 -0.014 0.000 1.509 19 I CA -0.223 61.072 61.300 -0.008 0.000 1.126 19 I CB 0.323 38.318 38.000 -0.009 0.000 1.115 19 I HN 0.548 nan 8.210 nan 0.000 0.424 20 G N 3.787 112.580 108.800 -0.011 0.000 5.005 20 G HA2 -0.382 3.578 3.960 0.000 0.000 0.251 20 G HA3 -0.382 3.578 3.960 0.000 0.000 0.251 20 G C 1.275 176.165 174.900 -0.017 0.000 1.536 20 G CA 0.335 45.427 45.100 -0.013 0.000 1.060 20 G HN 0.547 nan 8.290 nan 0.000 0.683 21 R N 1.271 121.757 120.500 -0.024 0.000 2.159 21 R HA 0.370 4.710 4.340 0.000 0.000 0.237 21 R C 1.494 177.771 176.300 -0.038 0.000 1.131 21 R CA 1.680 57.760 56.100 -0.033 0.000 0.982 21 R CB 0.209 30.485 30.300 -0.041 0.000 0.868 21 R HN 0.948 nan 8.270 nan 0.000 0.453 22 I N -1.223 119.329 120.570 -0.031 0.000 3.016 22 I HA 0.128 4.298 4.170 0.000 0.000 0.307 22 I C -1.819 174.292 176.117 -0.010 0.000 1.516 22 I CA -0.781 60.502 61.300 -0.027 0.000 0.938 22 I CB 2.514 40.485 38.000 -0.048 0.000 1.335 22 I HN 0.093 nan 8.210 nan 0.000 0.553 23 T N 4.195 118.750 114.554 0.001 0.000 2.824 23 T HA 0.734 5.084 4.350 0.000 0.000 0.282 23 T C -1.218 173.498 174.700 0.027 0.000 0.993 23 T CA -0.458 61.650 62.100 0.013 0.000 0.967 23 T CB 0.981 69.857 68.868 0.013 0.000 0.960 23 T HN 0.471 nan 8.240 nan 0.000 0.441 24 L N 3.485 124.728 121.223 0.035 0.000 2.354 24 L HA 0.597 4.937 4.340 0.000 0.000 0.269 24 L C 0.053 176.951 176.870 0.047 0.000 1.005 24 L CA -1.299 53.573 54.840 0.053 0.000 0.819 24 L CB 1.991 44.090 42.059 0.068 0.000 1.311 24 L HN 0.659 nan 8.230 nan 0.000 0.423 25 N N 1.196 119.929 118.700 0.055 0.000 2.479 25 N HA 0.576 5.316 4.740 0.000 0.000 0.285 25 N C -1.037 174.495 175.510 0.036 0.000 1.075 25 N CA -0.435 52.640 53.050 0.041 0.000 0.967 25 N CB 1.498 40.009 38.487 0.039 0.000 1.137 25 N HN 0.473 nan 8.380 nan 0.000 0.472 26 V N 0.688 120.616 119.914 0.024 0.000 3.078 26 V HA 0.718 4.838 4.120 0.000 0.000 0.311 26 V C -0.865 175.237 176.094 0.014 0.000 1.138 26 V CA -1.052 61.254 62.300 0.010 0.000 1.007 26 V CB 1.949 33.775 31.823 0.005 0.000 1.045 26 V HN 0.632 nan 8.190 nan 0.000 0.432 27 R N 1.665 122.166 120.500 0.001 0.000 2.480 27 R HA 0.675 5.015 4.340 0.000 0.000 0.306 27 R C -0.825 175.531 176.300 0.094 0.000 0.958 27 R CA -0.453 55.665 56.100 0.029 0.000 0.861 27 R CB 2.316 32.566 30.300 -0.083 0.000 1.171 27 R HN 0.950 nan 8.270 nan 0.000 0.445 28 E N 2.526 122.822 120.200 0.160 0.000 2.299 28 E HA 0.477 4.827 4.350 0.000 0.000 0.265 28 E C -1.423 175.270 176.600 0.154 0.000 0.911 28 E CA -0.856 55.635 56.400 0.152 0.000 0.789 28 E CB 2.025 31.771 29.700 0.076 0.000 1.246 28 E HN 0.411 nan 8.360 nan 0.000 0.427 29 K N 1.897 122.328 120.400 0.052 0.000 2.622 29 K HA 0.459 4.779 4.320 0.000 0.000 0.263 29 K C -0.962 175.575 176.600 -0.105 0.000 0.947 29 K CA 0.248 56.432 56.287 -0.172 0.000 0.885 29 K CB 1.217 33.304 32.500 -0.689 0.000 1.362 29 K HN 0.813 nan 8.250 nan 0.000 0.413 30 G N 1.166 109.897 108.800 -0.115 0.000 2.710 30 G HA2 0.006 3.966 3.960 0.000 0.000 0.668 30 G HA3 0.006 3.966 3.960 0.000 0.000 0.668 30 G C -1.217 173.677 174.900 -0.011 0.000 1.320 30 G CA -0.350 44.719 45.100 -0.053 0.000 0.860 30 G HN 1.313 nan 8.290 nan 0.000 0.538 31 S N -0.813 114.884 115.700 -0.005 0.000 2.546 31 S HA 1.106 5.576 4.470 0.000 0.000 0.274 31 S C 0.416 175.003 174.600 -0.022 0.000 1.121 31 S CA 0.585 58.782 58.200 -0.006 0.000 0.887 31 S CB 1.919 65.106 63.200 -0.021 0.000 1.094 31 S HN 3.071 nan 8.310 nan 0.000 0.474 32 G N 1.126 109.917 108.800 -0.016 0.000 2.250 32 G HA2 0.254 4.214 3.960 0.000 0.000 0.252 32 G HA3 0.254 4.214 3.960 0.000 0.000 0.252 32 G C -3.511 171.401 174.900 0.019 0.000 1.325 32 G CA -0.742 44.321 45.100 -0.061 0.000 1.091 32 G HN 0.757 nan 8.290 nan 0.000 0.476 33 P HA 0.479 nan 4.420 nan 0.000 0.271 33 P C 0.260 177.713 177.300 0.254 0.000 1.216 33 P CA -0.451 62.755 63.100 0.177 0.000 0.776 33 P CB 0.796 32.650 31.700 0.256 0.000 0.881 37 F N 3.180 122.656 119.950 -0.790 0.000 2.493 37 F HA 0.738 5.265 4.527 0.000 0.000 0.329 37 F C -0.412 174.775 175.800 -1.021 0.000 1.126 37 F CA -0.569 56.834 58.000 -0.996 0.000 0.937 37 F CB 1.589 39.761 39.000 -1.380 0.000 1.146 37 F HN 0.089 nan 8.300 nan 0.000 0.442 38 F N 2.909 122.723 119.950 -0.227 0.000 2.460 38 F HA 0.327 4.854 4.527 0.000 0.000 0.341 38 F C 0.620 176.564 175.800 0.240 0.000 1.130 38 F CA -1.180 56.811 58.000 -0.015 0.000 0.962 38 F CB 0.790 39.703 39.000 -0.145 0.000 1.171 38 F HN 0.510 nan 8.300 nan 0.000 0.436 39 H N 0.732 120.146 119.070 0.573 0.000 2.598 39 H HA 0.576 5.133 4.556 0.000 0.000 0.371 39 H C 0.191 175.610 175.328 0.151 0.000 1.468 39 H CA -0.290 55.990 56.048 0.387 0.000 1.454 39 H CB 0.322 30.190 29.762 0.177 0.000 1.579 39 H HN 0.701 nan 8.280 nan 0.000 0.611 40 G N -0.565 108.356 108.800 0.201 0.000 2.535 40 G HA2 0.365 4.325 3.960 0.000 0.000 0.303 40 G HA3 0.365 4.325 3.960 0.000 0.000 0.303 40 G C -0.269 174.785 174.900 0.258 0.000 1.237 40 G CA -0.994 44.136 45.100 0.051 0.000 0.986 40 G HN 0.749 nan 8.290 nan 0.000 0.494 41 I N 0.667 121.369 120.570 0.220 0.000 2.752 41 I HA 0.052 4.222 4.170 0.000 0.000 0.289 41 I C 1.669 178.027 176.117 0.402 0.000 1.197 41 I CA 1.818 63.349 61.300 0.385 0.000 1.432 41 I CB 0.591 38.734 38.000 0.238 0.000 1.359 41 I HN 1.114 nan 8.210 nan 0.000 0.571 42 T N 0.911 115.733 114.554 0.448 0.000 6.974 42 T HA -0.232 4.118 4.350 0.000 0.000 0.287 42 T C 0.329 175.169 174.700 0.232 0.000 2.146 42 T CA 1.126 63.359 62.100 0.222 0.000 3.451 42 T CB -1.757 67.224 68.868 0.188 0.000 1.630 42 T HN 0.722 nan 8.240 nan 0.000 1.173 43 S N 1.368 117.250 115.700 0.304 0.000 2.647 43 S HA 0.779 5.249 4.470 0.000 0.000 0.284 43 S C 0.008 174.408 174.600 -0.334 0.000 1.134 43 S CA 0.122 58.356 58.200 0.057 0.000 1.027 43 S CB 1.118 64.389 63.200 0.119 0.000 1.180 43 S HN 1.268 nan 8.310 nan 0.000 0.521 44 N N -1.862 116.569 118.700 -0.449 0.000 2.934 44 N HA 0.281 5.021 4.740 0.000 0.000 0.253 44 N C 0.425 175.789 175.510 -0.244 0.000 1.466 44 N CA -0.060 52.631 53.050 -0.598 0.000 0.858 44 N CB 0.751 39.081 38.487 -0.261 0.000 1.459 44 N HN 0.368 nan 8.380 nan 0.000 0.532 45 S N -0.796 114.860 115.700 -0.074 0.000 2.400 45 S HA -0.202 4.268 4.470 0.000 0.000 0.232 45 S C 1.965 176.554 174.600 -0.017 0.000 1.025 45 S CA 1.021 59.273 58.200 0.087 0.000 0.993 45 S CB -1.152 62.073 63.200 0.041 0.000 0.808 45 S HN 0.813 nan 8.310 nan 0.000 0.478 46 A N 1.549 124.307 122.820 -0.103 0.000 1.986 46 A HA -0.028 4.292 4.320 0.000 0.000 0.220 46 A C 2.344 179.818 177.584 -0.184 0.000 1.171 46 A CA 1.771 53.712 52.037 -0.160 0.000 0.640 46 A CB -1.236 17.691 19.000 -0.123 0.000 0.811 46 A HN 0.523 nan 8.150 nan 0.000 0.451 47 V N -1.653 118.145 119.914 -0.192 0.000 2.568 47 V HA -0.249 3.871 4.120 0.000 0.000 0.253 47 V C 2.009 177.890 176.094 -0.355 0.000 1.072 47 V CA 1.846 63.973 62.300 -0.288 0.000 1.084 47 V CB -0.971 30.628 31.823 -0.373 0.000 0.676 47 V HN 0.629 nan 8.190 nan 0.000 0.469 48 F N -0.153 119.686 119.950 -0.184 0.000 2.797 48 F HA 0.069 4.596 4.527 0.000 0.000 0.302 48 F C 2.186 177.740 175.800 -0.410 0.000 1.130 48 F CA 0.316 58.152 58.000 -0.274 0.000 1.387 48 F CB -0.176 38.615 39.000 -0.348 0.000 1.107 48 F HN 0.183 nan 8.300 nan 0.000 0.577 49 E N 0.779 120.801 120.200 -0.297 0.000 2.085 49 E HA -0.202 4.148 4.350 0.000 0.000 0.194 49 E C -0.583 175.944 176.600 -0.122 0.000 0.994 49 E CA 1.280 57.406 56.400 -0.456 0.000 0.801 49 E CB -1.231 28.095 29.700 -0.623 0.000 0.743 49 E HN 0.349 nan 8.360 nan 0.000 0.453 50 P HA -0.112 nan 4.420 nan 0.000 0.218 50 P C 0.555 177.869 177.300 0.022 0.000 1.149 50 P CA 0.705 63.803 63.100 -0.003 0.000 0.817 50 P CB 0.109 31.793 31.700 -0.026 0.000 0.785 54 R N 1.521 122.069 120.500 0.080 0.000 2.323 54 R HA 0.280 4.620 4.340 0.000 0.000 0.198 54 R C 1.381 177.750 176.300 0.115 0.000 0.988 54 R CA 0.829 56.979 56.100 0.084 0.000 1.041 54 R CB 0.242 30.592 30.300 0.082 0.000 0.926 54 R HN 0.425 nan 8.270 nan 0.000 0.476 55 L N -0.771 120.536 121.223 0.140 0.000 2.948 55 L HA 0.079 4.419 4.340 0.000 0.000 0.259 55 L C 1.762 178.784 176.870 0.254 0.000 1.136 55 L CA 0.177 55.157 54.840 0.233 0.000 0.959 55 L CB 0.261 42.460 42.059 0.235 0.000 1.370 55 L HN -0.010 nan 8.230 nan 0.000 0.552 56 S N 0.068 115.848 115.700 0.133 0.000 2.440 56 S HA -0.205 4.265 4.470 0.000 0.000 0.238 56 S C 1.563 176.187 174.600 0.040 0.000 1.010 56 S CA 1.351 59.592 58.200 0.068 0.000 0.972 56 S CB -0.517 62.640 63.200 -0.071 0.000 0.774 56 S HN 0.600 nan 8.310 nan 0.000 0.501 57 D N 1.758 122.183 120.400 0.042 0.000 2.264 57 D HA -0.155 4.485 4.640 0.000 0.000 0.208 57 D C 1.654 177.941 176.300 -0.021 0.000 0.966 57 D CA 0.914 54.920 54.000 0.009 0.000 0.864 57 D CB -0.270 40.541 40.800 0.018 0.000 0.933 57 D HN 0.538 nan 8.370 nan 0.000 0.499 58 R N -1.986 118.506 120.500 -0.014 0.000 2.513 58 R HA 0.285 4.625 4.340 0.000 0.000 0.245 58 R C -0.254 175.751 176.300 -0.491 0.000 0.908 58 R CA -0.151 55.800 56.100 -0.249 0.000 1.023 58 R CB 0.717 30.828 30.300 -0.315 0.000 1.338 58 R HN 0.020 nan 8.270 nan 0.000 0.575 59 F N -0.542 119.425 119.950 0.028 0.000 2.603 59 F HA 0.354 4.881 4.527 0.000 0.000 0.317 59 F C 0.255 176.079 175.800 0.041 0.000 1.066 59 F CA -1.092 56.931 58.000 0.039 0.000 0.941 59 F CB 1.866 40.903 39.000 0.061 0.000 1.291 59 F HN -0.364 nan 8.300 nan 0.000 0.472 60 T N 0.947 115.645 114.554 0.241 0.000 3.414 60 T HA 0.179 4.529 4.350 0.000 0.000 0.304 60 T C 0.078 174.890 174.700 0.187 0.000 1.241 60 T CA -0.460 61.730 62.100 0.151 0.000 1.076 60 T CB -0.834 68.097 68.868 0.105 0.000 1.134 60 T HN 0.645 nan 8.240 nan 0.000 0.759 61 T N 1.761 116.437 114.554 0.204 0.000 2.779 61 T HA 0.547 4.897 4.350 0.000 0.000 0.296 61 T C -0.009 174.787 174.700 0.159 0.000 0.938 61 T CA -0.575 61.671 62.100 0.243 0.000 1.119 61 T CB -0.050 68.930 68.868 0.186 0.000 0.891 61 T HN 0.431 nan 8.240 nan 0.000 0.526 62 I N 2.874 123.541 120.570 0.162 0.000 2.476 62 I HA 0.477 4.647 4.170 0.000 0.000 0.281 62 I C 0.368 176.476 176.117 -0.016 0.000 1.040 62 I CA -1.195 60.140 61.300 0.058 0.000 1.094 62 I CB 1.491 39.511 38.000 0.032 0.000 1.219 62 I HN 0.859 nan 8.210 nan 0.000 0.450 63 A N 6.524 129.288 122.820 -0.094 0.000 2.354 63 A HA 0.723 5.043 4.320 0.000 0.000 0.269 63 A C -0.326 177.197 177.584 -0.102 0.000 1.109 63 A CA -0.259 51.704 52.037 -0.123 0.000 0.800 63 A CB 0.702 19.637 19.000 -0.109 0.000 1.045 63 A HN 0.463 nan 8.150 nan 0.000 0.489 64 V N 2.720 122.549 119.914 -0.142 0.000 2.540 64 V HA 0.278 4.398 4.120 0.000 0.000 0.302 64 V C -0.850 175.329 176.094 0.142 0.000 1.035 64 V CA -0.870 61.389 62.300 -0.069 0.000 0.873 64 V CB 1.872 33.558 31.823 -0.229 0.000 0.992 64 V HN 0.860 nan 8.190 nan 0.000 0.428 65 D N 3.651 124.143 120.400 0.154 0.000 2.316 65 D HA 0.342 4.982 4.640 0.000 0.000 0.245 65 D C 0.168 176.651 176.300 0.304 0.000 1.171 65 D CA 0.092 54.236 54.000 0.240 0.000 0.856 65 D CB 1.063 41.937 40.800 0.124 0.000 1.090 65 D HN 0.559 nan 8.370 nan 0.000 0.476 66 Q N 1.174 121.241 119.800 0.445 0.000 2.312 66 Q HA 0.259 4.599 4.340 0.000 0.000 0.236 66 Q C 0.382 176.616 176.000 0.391 0.000 0.965 66 Q CA -0.838 55.175 55.803 0.350 0.000 0.894 66 Q CB 1.200 30.134 28.738 0.327 0.000 1.225 66 Q HN 0.381 nan 8.270 nan 0.000 0.478 67 R N -0.019 120.636 120.500 0.258 0.000 2.538 67 R HA 0.035 4.375 4.340 0.000 0.000 0.273 67 R C 0.638 177.266 176.300 0.548 0.000 0.967 67 R CA 0.837 57.060 56.100 0.205 0.000 1.101 67 R CB -0.416 29.791 30.300 -0.154 0.000 0.908 67 R HN 0.892 nan 8.270 nan 0.000 0.411 68 G N 1.065 110.141 108.800 0.461 0.000 2.253 68 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 68 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 68 G C -0.019 174.983 174.900 0.171 0.000 0.998 68 G CA 0.389 45.698 45.100 0.350 0.000 0.621 68 G HN 0.881 nan 8.290 nan 0.000 0.524 69 H N -0.111 119.076 119.070 0.195 0.000 2.676 69 H HA 0.501 5.057 4.556 0.000 0.000 0.352 69 H C 1.378 176.731 175.328 0.043 0.000 1.193 69 H CA -0.774 55.340 56.048 0.110 0.000 1.243 69 H CB 1.224 31.082 29.762 0.160 0.000 1.751 69 H HN 0.948 nan 8.280 nan 0.000 0.567 70 G N 0.400 109.256 108.800 0.093 0.000 2.684 70 G HA2 -0.344 3.616 3.960 0.000 0.000 0.332 70 G HA3 -0.344 3.616 3.960 0.000 0.000 0.332 70 G C 0.500 175.420 174.900 0.034 0.000 1.306 70 G CA 0.882 45.993 45.100 0.018 0.000 1.002 70 G HN 0.550 nan 8.290 nan 0.000 0.545 71 L N 1.363 122.609 121.223 0.038 0.000 2.791 71 L HA 0.363 4.704 4.340 0.000 0.000 0.239 71 L C 0.869 177.772 176.870 0.055 0.000 1.203 71 L CA -0.183 54.679 54.840 0.038 0.000 1.002 71 L CB 0.282 42.356 42.059 0.025 0.000 1.295 71 L HN 0.263 nan 8.230 nan 0.000 0.504 72 S N -0.864 114.887 115.700 0.084 0.000 2.672 72 S HA 0.252 4.722 4.470 0.000 0.000 0.276 72 S C -0.172 174.479 174.600 0.085 0.000 1.207 72 S CA -0.790 57.464 58.200 0.090 0.000 1.002 72 S CB 1.215 64.492 63.200 0.128 0.000 0.998 72 S HN 0.125 nan 8.310 nan 0.000 0.542 73 D N 1.709 122.147 120.400 0.064 0.000 2.478 73 D HA 0.089 4.729 4.640 0.000 0.000 0.234 73 D C -0.193 176.159 176.300 0.087 0.000 1.154 73 D CA 0.702 54.735 54.000 0.054 0.000 0.874 73 D CB 0.333 41.147 40.800 0.024 0.000 1.198 73 D HN 0.330 nan 8.370 nan 0.000 0.455 74 K N 2.487 122.943 120.400 0.093 0.000 2.679 74 K HA 0.251 4.571 4.320 0.000 0.000 0.188 74 K C -2.198 174.496 176.600 0.157 0.000 1.055 74 K CA -1.301 55.083 56.287 0.162 0.000 1.006 74 K CB 1.461 34.032 32.500 0.117 0.000 1.317 74 K HN 0.281 nan 8.250 nan 0.000 0.584 75 P HA -0.037 nan 4.420 nan 0.000 0.268 75 P C 0.310 177.715 177.300 0.175 0.000 1.208 75 P CA 0.061 63.198 63.100 0.061 0.000 0.777 75 P CB 1.043 32.690 31.700 -0.088 0.000 0.875 76 E N -0.557 119.707 120.200 0.108 0.000 2.265 76 E HA -0.088 4.262 4.350 0.000 0.000 0.196 76 E C 0.408 177.113 176.600 0.175 0.000 0.996 76 E CA 0.885 57.357 56.400 0.119 0.000 0.832 76 E CB 0.280 30.017 29.700 0.062 0.000 0.756 76 E HN 0.513 nan 8.360 nan 0.000 0.491 77 T N -2.707 111.940 114.554 0.154 0.000 2.769 77 T HA 0.497 4.847 4.350 0.000 0.000 0.306 77 T C -1.131 173.550 174.700 -0.032 0.000 1.400 77 T CA 0.025 62.220 62.100 0.158 0.000 1.007 77 T CB 1.672 70.589 68.868 0.082 0.000 1.392 77 T HN 0.196 nan 8.240 nan 0.000 0.500 78 G N 1.791 110.582 108.800 -0.014 0.000 2.754 78 G HA2 -0.121 3.839 3.960 0.000 0.000 0.215 78 G HA3 -0.121 3.839 3.960 0.000 0.000 0.215 78 G C -0.598 174.049 174.900 -0.422 0.000 1.121 78 G CA -0.107 44.878 45.100 -0.191 0.000 0.954 78 G HN 0.657 nan 8.290 nan 0.000 0.511 79 Y N 0.323 120.610 120.300 -0.021 0.000 2.617 79 Y HA 0.401 4.951 4.550 0.000 0.000 0.328 79 Y C 0.769 176.766 175.900 0.162 0.000 0.946 79 Y CA -0.725 57.377 58.100 0.005 0.000 1.241 79 Y CB 0.561 39.072 38.460 0.086 0.000 1.226 79 Y HN 0.295 nan 8.280 nan 0.000 0.582 80 E N -0.175 120.139 120.200 0.189 0.000 2.254 80 E HA 0.484 4.834 4.350 0.000 0.000 0.258 80 E C 0.989 177.715 176.600 0.211 0.000 1.033 80 E CA 0.033 56.543 56.400 0.183 0.000 0.893 80 E CB 1.408 31.166 29.700 0.097 0.000 1.204 80 E HN 0.306 nan 8.360 nan 0.000 0.425 81 A N 1.624 124.522 122.820 0.131 0.000 1.903 81 A HA -0.296 4.024 4.320 0.000 0.000 0.219 81 A C 1.747 179.385 177.584 0.090 0.000 1.191 81 A CA 2.406 54.494 52.037 0.085 0.000 0.638 81 A CB -0.869 18.144 19.000 0.023 0.000 0.823 81 A HN 0.718 nan 8.150 nan 0.000 0.451 82 N N -0.326 118.412 118.700 0.063 0.000 2.084 82 N HA -0.158 4.582 4.740 0.000 0.000 0.190 82 N C 1.247 176.786 175.510 0.048 0.000 1.030 82 N CA 1.216 54.295 53.050 0.050 0.000 0.849 82 N CB -0.260 38.243 38.487 0.028 0.000 1.012 82 N HN 0.488 nan 8.380 nan 0.000 0.423 83 D N 0.515 120.923 120.400 0.014 0.000 2.106 83 D HA -0.197 4.443 4.640 0.000 0.000 0.191 83 D C 1.733 177.991 176.300 -0.070 0.000 0.997 83 D CA 1.422 55.376 54.000 -0.077 0.000 0.834 83 D CB -0.587 40.097 40.800 -0.192 0.000 0.956 83 D HN 0.391 nan 8.370 nan 0.000 0.448 84 Y N 1.345 121.618 120.300 -0.044 0.000 2.181 84 Y HA -0.149 4.401 4.550 0.000 0.000 0.288 84 Y C 2.634 178.489 175.900 -0.075 0.000 1.146 84 Y CA 1.155 59.224 58.100 -0.052 0.000 1.164 84 Y CB -0.252 38.172 38.460 -0.059 0.000 0.982 84 Y HN -0.052 nan 8.280 nan 0.000 0.515 85 A N -0.012 122.872 122.820 0.107 0.000 1.898 85 A HA -0.181 4.139 4.320 0.000 0.000 0.216 85 A C 1.830 179.460 177.584 0.077 0.000 1.181 85 A CA 1.928 53.999 52.037 0.057 0.000 0.620 85 A CB -0.602 18.448 19.000 0.084 0.000 0.819 85 A HN 0.352 nan 8.150 nan 0.000 0.442 86 D N 0.278 120.730 120.400 0.086 0.000 2.178 86 D HA -0.120 4.520 4.640 0.000 0.000 0.201 86 D C 1.171 177.435 176.300 -0.060 0.000 0.980 86 D CA 1.307 55.329 54.000 0.037 0.000 0.842 86 D CB -0.414 40.418 40.800 0.053 0.000 0.948 86 D HN 0.358 nan 8.370 nan 0.000 0.472 87 D N 0.388 120.771 120.400 -0.029 0.000 2.149 87 D HA -0.084 4.556 4.640 0.000 0.000 0.198 87 D C 2.195 178.496 176.300 0.001 0.000 0.990 87 D CA 0.391 54.382 54.000 -0.016 0.000 0.839 87 D CB -0.164 40.644 40.800 0.013 0.000 0.948 87 D HN 0.299 nan 8.370 nan 0.000 0.460 88 I N 0.445 121.006 120.570 -0.015 0.000 2.439 88 I HA -0.170 4.000 4.170 0.000 0.000 0.251 88 I C 2.304 178.361 176.117 -0.100 0.000 1.139 88 I CA 0.624 61.922 61.300 -0.003 0.000 1.438 88 I CB -0.129 37.791 38.000 -0.133 0.000 1.085 88 I HN -0.060 nan 8.210 nan 0.000 0.427 89 A N 1.098 123.751 122.820 -0.279 0.000 1.840 89 A HA -0.040 4.280 4.320 0.000 0.000 0.214 89 A C 2.458 179.873 177.584 -0.282 0.000 1.198 89 A CA 1.568 53.302 52.037 -0.506 0.000 0.608 89 A CB -1.434 16.774 19.000 -1.320 0.000 0.839 89 A HN 0.396 nan 8.150 nan 0.000 0.443 90 G N -0.227 108.446 108.800 -0.211 0.000 2.469 90 G HA2 -0.231 3.729 3.960 0.000 0.000 0.220 90 G HA3 -0.231 3.729 3.960 0.000 0.000 0.220 90 G C 1.477 176.338 174.900 -0.064 0.000 1.136 90 G CA 1.136 46.168 45.100 -0.113 0.000 0.759 90 G HN 0.399 nan 8.290 nan 0.000 0.562 91 L N 0.576 121.774 121.223 -0.041 0.000 2.109 91 L HA 0.129 4.469 4.340 0.000 0.000 0.207 91 L C 2.664 179.534 176.870 -0.000 0.000 1.086 91 L CA 1.321 56.162 54.840 0.002 0.000 0.760 91 L CB -0.602 41.487 42.059 0.051 0.000 0.910 91 L HN 0.263 nan 8.230 nan 0.000 0.437 92 I N -0.414 120.145 120.570 -0.018 0.000 2.394 92 I HA -0.276 3.894 4.170 0.000 0.000 0.251 92 I C 2.679 178.788 176.117 -0.014 0.000 1.136 92 I CA 0.668 61.964 61.300 -0.006 0.000 1.425 92 I CB -0.179 37.812 38.000 -0.015 0.000 1.079 92 I HN 0.283 nan 8.210 nan 0.000 0.425 93 R N 0.257 120.733 120.500 -0.040 0.000 2.061 93 R HA -0.109 4.231 4.340 0.000 0.000 0.230 93 R C 2.356 178.648 176.300 -0.014 0.000 1.140 93 R CA 2.023 58.106 56.100 -0.029 0.000 0.940 93 R CB -0.834 29.441 30.300 -0.043 0.000 0.839 93 R HN 0.259 nan 8.270 nan 0.000 0.429 94 T N 2.187 116.732 114.554 -0.014 0.000 2.624 94 T HA -0.184 4.166 4.350 0.000 0.000 0.268 94 T C 1.893 176.595 174.700 0.003 0.000 1.041 94 T CA 1.492 63.590 62.100 -0.005 0.000 1.159 94 T CB -0.337 68.529 68.868 -0.003 0.000 0.863 94 T HN 0.147 nan 8.240 nan 0.000 0.434 95 L N 0.774 122.002 121.223 0.009 0.000 2.187 95 L HA 0.003 4.343 4.340 0.000 0.000 0.213 95 L C 1.693 178.573 176.870 0.016 0.000 1.100 95 L CA 0.505 55.355 54.840 0.016 0.000 0.765 95 L CB -0.950 41.123 42.059 0.024 0.000 0.904 95 L HN 0.385 nan 8.230 nan 0.000 0.437 96 A N 0.994 123.821 122.820 0.012 0.000 2.415 96 A HA -0.254 4.066 4.320 0.000 0.000 0.292 96 A C 0.855 178.448 177.584 0.016 0.000 1.452 96 A CA 1.007 53.050 52.037 0.010 0.000 0.750 96 A CB -1.408 17.594 19.000 0.004 0.000 1.099 96 A HN 0.623 nan 8.150 nan 0.000 0.391 97 R N -0.274 120.243 120.500 0.028 0.000 2.690 97 R HA 0.446 4.786 4.340 0.000 0.000 0.419 97 R C 1.007 177.340 176.300 0.055 0.000 1.090 97 R CA 0.353 56.475 56.100 0.037 0.000 1.064 97 R CB 0.320 30.647 30.300 0.045 0.000 1.391 97 R HN 2.016 nan 8.270 nan 0.000 0.586 98 G N 1.585 110.409 108.800 0.040 0.000 2.660 98 G HA2 -0.275 3.685 3.960 0.000 0.000 0.215 98 G HA3 -0.275 3.685 3.960 0.000 0.000 0.215 98 G C -0.698 174.283 174.900 0.136 0.000 1.345 98 G CA -0.422 44.702 45.100 0.040 0.000 0.877 98 G HN 0.528 nan 8.290 nan 0.000 0.549 99 H N -0.108 118.971 119.070 0.016 0.000 2.551 99 H HA 0.842 5.398 4.556 0.000 0.000 0.358 99 H C 0.402 175.743 175.328 0.021 0.000 1.151 99 H CA -0.508 55.549 56.048 0.015 0.000 1.374 99 H CB 0.674 30.443 29.762 0.012 0.000 1.473 99 H HN 1.632 nan 8.280 nan 0.000 0.574 100 A N 2.642 125.500 122.820 0.063 0.000 2.337 100 A HA 0.563 4.883 4.320 0.000 0.000 0.331 100 A C -0.213 177.309 177.584 -0.103 0.000 1.137 100 A CA -0.985 51.045 52.037 -0.012 0.000 0.807 100 A CB 0.651 19.672 19.000 0.035 0.000 1.250 100 A HN 0.722 nan 8.150 nan 0.000 0.468 101 I N 2.035 122.529 120.570 -0.127 0.000 2.312 101 I HA 0.147 4.317 4.170 0.000 0.000 0.291 101 I C -1.026 174.987 176.117 -0.174 0.000 1.031 101 I CA -0.447 60.749 61.300 -0.173 0.000 1.293 101 I CB 0.938 38.796 38.000 -0.237 0.000 1.403 101 I HN 0.369 nan 8.210 nan 0.000 0.484 102 L N 8.239 129.395 121.223 -0.113 0.000 2.281 102 L HA 0.288 4.628 4.340 0.000 0.000 0.285 102 L C -0.018 176.753 176.870 -0.164 0.000 1.074 102 L CA -0.118 54.685 54.840 -0.061 0.000 0.817 102 L CB 1.113 43.145 42.059 -0.045 0.000 1.168 102 L HN 0.251 nan 8.230 nan 0.000 0.434 103 V N 3.190 122.917 119.914 -0.311 0.000 2.304 103 V HA 0.731 4.851 4.120 0.000 0.000 0.278 103 V C 0.530 176.533 176.094 -0.150 0.000 1.018 103 V CA -0.474 61.594 62.300 -0.387 0.000 0.814 103 V CB 1.097 32.363 31.823 -0.928 0.000 1.021 103 V HN 0.837 nan 8.190 nan 0.000 0.440 104 G N 2.194 111.006 108.800 0.021 0.000 2.495 104 G HA2 0.541 4.501 3.960 0.000 0.000 0.318 104 G HA3 0.541 4.501 3.960 0.000 0.000 0.318 104 G C -1.265 173.784 174.900 0.247 0.000 1.257 104 G CA -0.485 44.708 45.100 0.155 0.000 0.962 104 G HN 0.724 nan 8.290 nan 0.000 0.483 105 H N 2.042 121.251 119.070 0.233 0.000 2.459 105 H HA 0.451 5.007 4.556 0.000 0.000 0.332 105 H C 1.056 176.440 175.328 0.093 0.000 1.094 105 H CA 0.175 56.318 56.048 0.158 0.000 1.224 105 H CB 1.561 31.423 29.762 0.166 0.000 1.449 105 H HN 0.742 nan 8.280 nan 0.000 0.484 106 S N 2.795 118.445 115.700 -0.083 0.000 4.155 106 S HA -0.376 4.094 4.470 0.000 0.000 0.538 106 S C 1.702 176.168 174.600 -0.223 0.000 1.768 106 S CA 2.026 60.234 58.200 0.013 0.000 4.139 106 S CB -1.253 61.862 63.200 -0.141 0.000 0.908 106 S HN 0.690 nan 8.310 nan 0.000 0.461 107 L N 2.714 123.763 121.223 -0.291 0.000 2.051 107 L HA 0.044 4.384 4.340 0.000 0.000 0.214 107 L C 2.415 179.008 176.870 -0.461 0.000 1.076 107 L CA 3.217 57.776 54.840 -0.468 0.000 0.758 107 L CB -1.379 40.464 42.059 -0.361 0.000 0.890 107 L HN 0.672 nan 8.230 nan 0.000 0.433 108 G N -1.226 107.408 108.800 -0.277 0.000 2.446 108 G HA2 -0.257 3.703 3.960 0.000 0.000 0.217 108 G HA3 -0.257 3.703 3.960 0.000 0.000 0.217 108 G C 1.604 176.384 174.900 -0.199 0.000 1.168 108 G CA 0.977 45.974 45.100 -0.171 0.000 0.771 108 G HN 0.701 nan 8.290 nan 0.000 0.551 109 A N 0.678 123.432 122.820 -0.110 0.000 1.877 109 A HA -0.054 4.266 4.320 0.000 0.000 0.216 109 A C 2.403 179.892 177.584 -0.158 0.000 1.186 109 A CA 2.014 54.015 52.037 -0.060 0.000 0.620 109 A CB -0.491 18.576 19.000 0.112 0.000 0.822 109 A HN 0.269 nan 8.150 nan 0.000 0.443 110 R N 0.498 120.787 120.500 -0.352 0.000 2.080 110 R HA -0.166 4.174 4.340 0.000 0.000 0.236 110 R C 1.643 177.754 176.300 -0.316 0.000 1.137 110 R CA 2.205 58.045 56.100 -0.434 0.000 0.943 110 R CB -0.990 28.692 30.300 -1.030 0.000 0.846 110 R HN 0.569 nan 8.270 nan 0.000 0.431 111 N N 0.360 118.827 118.700 -0.389 0.000 2.120 111 N HA -0.097 4.643 4.740 0.000 0.000 0.188 111 N C 1.871 177.175 175.510 -0.343 0.000 1.024 111 N CA 1.721 54.563 53.050 -0.348 0.000 0.852 111 N CB -0.434 37.792 38.487 -0.435 0.000 1.003 111 N HN 0.161 nan 8.380 nan 0.000 0.424 112 S N 0.383 115.840 115.700 -0.406 0.000 2.356 112 S HA -0.042 4.428 4.470 0.000 0.000 0.223 112 S C 2.250 176.709 174.600 -0.234 0.000 1.032 112 S CA 0.791 58.769 58.200 -0.371 0.000 1.005 112 S CB -0.245 62.756 63.200 -0.332 0.000 0.867 112 S HN 0.094 nan 8.310 nan 0.000 0.449 113 V N 1.701 121.484 119.914 -0.219 0.000 2.427 113 V HA -0.158 3.962 4.120 0.000 0.000 0.248 113 V C 2.470 178.460 176.094 -0.173 0.000 1.051 113 V CA 1.968 64.122 62.300 -0.243 0.000 1.048 113 V CB -1.360 30.231 31.823 -0.387 0.000 0.666 113 V HN 0.490 nan 8.190 nan 0.000 0.456 114 T N 0.432 114.908 114.554 -0.131 0.000 2.788 114 T HA -0.142 4.208 4.350 0.000 0.000 0.268 114 T C 2.010 176.676 174.700 -0.057 0.000 1.044 114 T CA 1.615 63.666 62.100 -0.081 0.000 1.139 114 T CB -0.318 68.511 68.868 -0.064 0.000 0.867 114 T HN 0.583 nan 8.240 nan 0.000 0.454 115 A N 1.151 123.940 122.820 -0.051 0.000 1.930 115 A HA 0.368 4.688 4.320 0.000 0.000 0.215 115 A C 2.601 180.226 177.584 0.069 0.000 1.176 115 A CA 1.382 53.460 52.037 0.068 0.000 0.632 115 A CB -0.898 18.098 19.000 -0.006 0.000 0.819 115 A HN 0.475 nan 8.150 nan 0.000 0.445 116 A N -0.226 122.575 122.820 -0.032 0.000 2.019 116 A HA 0.218 4.538 4.320 0.000 0.000 0.219 116 A C 2.331 179.890 177.584 -0.041 0.000 1.164 116 A CA 1.844 53.862 52.037 -0.032 0.000 0.644 116 A CB -0.647 18.305 19.000 -0.080 0.000 0.805 116 A HN 0.937 nan 8.150 nan 0.000 0.449 117 A N -0.713 122.063 122.820 -0.072 0.000 1.975 117 A HA 0.046 4.366 4.320 0.000 0.000 0.215 117 A C 2.060 179.572 177.584 -0.120 0.000 1.170 117 A CA 1.541 53.528 52.037 -0.084 0.000 0.656 117 A CB -0.222 18.728 19.000 -0.085 0.000 0.821 117 A HN 0.491 nan 8.150 nan 0.000 0.449 118 K N -1.684 118.611 120.400 -0.175 0.000 2.098 118 K HA 0.004 4.324 4.320 0.000 0.000 0.203 118 K C -0.595 175.654 176.600 -0.585 0.000 1.051 118 K CA 0.722 56.756 56.287 -0.422 0.000 0.957 118 K CB 0.035 32.191 32.500 -0.574 0.000 0.738 118 K HN 0.492 nan 8.250 nan 0.000 0.447 119 Y N 0.800 121.082 120.300 -0.030 0.000 2.658 119 Y HA 0.265 4.815 4.550 0.000 0.000 0.362 119 Y C -2.012 173.881 175.900 -0.012 0.000 1.017 119 Y CA -2.327 55.763 58.100 -0.017 0.000 1.134 119 Y CB 1.220 39.672 38.460 -0.014 0.000 1.144 119 Y HN 0.109 nan 8.280 nan 0.000 0.655 120 P HA -0.190 nan 4.420 nan 0.000 0.216 120 P C 0.450 177.799 177.300 0.081 0.000 1.150 120 P CA 1.657 64.788 63.100 0.053 0.000 0.843 120 P CB 0.601 32.312 31.700 0.019 0.000 0.787 121 D N -0.577 119.877 120.400 0.091 0.000 2.312 121 D HA 0.006 4.646 4.640 0.000 0.000 0.211 121 D C 1.938 178.309 176.300 0.117 0.000 0.964 121 D CA 0.628 54.682 54.000 0.091 0.000 0.877 121 D CB -0.393 40.444 40.800 0.063 0.000 0.924 121 D HN 0.274 nan 8.370 nan 0.000 0.515 122 L N 0.109 121.409 121.223 0.129 0.000 2.529 122 L HA 0.122 4.462 4.340 0.000 0.000 0.223 122 L C 0.682 177.624 176.870 0.120 0.000 1.113 122 L CA 0.010 54.918 54.840 0.112 0.000 0.861 122 L CB 0.576 42.670 42.059 0.057 0.000 1.012 122 L HN -0.112 nan 8.230 nan 0.000 0.461 123 V N -1.738 118.236 119.914 0.100 0.000 2.483 123 V HA 0.304 4.424 4.120 0.000 0.000 0.297 123 V C 0.871 176.939 176.094 -0.043 0.000 1.027 123 V CA -0.731 61.582 62.300 0.022 0.000 0.855 123 V CB 2.018 33.840 31.823 -0.000 0.000 0.995 123 V HN 0.239 nan 8.190 nan 0.000 0.424 124 R N 4.329 124.679 120.500 -0.249 0.000 2.070 124 R HA 0.069 4.409 4.340 0.000 0.000 0.233 124 R C 0.782 176.974 176.300 -0.180 0.000 1.137 124 R CA 1.838 57.706 56.100 -0.386 0.000 0.945 124 R CB 0.032 29.875 30.300 -0.762 0.000 0.845 124 R HN 1.059 nan 8.270 nan 0.000 0.430 125 S N -2.038 113.573 115.700 -0.148 0.000 2.672 125 S HA 0.565 5.035 4.470 0.000 0.000 0.271 125 S C -1.128 173.473 174.600 0.002 0.000 1.171 125 S CA -1.081 57.089 58.200 -0.049 0.000 0.817 125 S CB 2.264 65.400 63.200 -0.106 0.000 1.150 125 S HN -0.066 nan 8.310 nan 0.000 0.478 126 V N 0.694 120.666 119.914 0.098 0.000 2.841 126 V HA 0.622 4.742 4.120 0.000 0.000 0.310 126 V C -1.130 174.977 176.094 0.023 0.000 1.090 126 V CA -0.665 61.643 62.300 0.015 0.000 0.930 126 V CB 2.058 33.836 31.823 -0.075 0.000 1.014 126 V HN 0.854 nan 8.190 nan 0.000 0.425 127 V N 3.545 123.427 119.914 -0.053 0.000 2.293 127 V HA 0.626 4.746 4.120 0.000 0.000 0.275 127 V C 0.461 176.506 176.094 -0.082 0.000 1.021 127 V CA -0.483 61.740 62.300 -0.128 0.000 0.815 127 V CB 1.428 33.187 31.823 -0.108 0.000 1.025 127 V HN 0.981 nan 8.190 nan 0.000 0.448 128 A N 7.149 129.927 122.820 -0.070 0.000 2.391 128 A HA 0.686 5.006 4.320 0.000 0.000 0.316 128 A C -0.151 177.478 177.584 0.075 0.000 1.381 128 A CA -0.267 51.784 52.037 0.024 0.000 0.998 128 A CB -0.185 18.858 19.000 0.073 0.000 1.147 128 A HN 0.791 nan 8.150 nan 0.000 0.545 129 I N 2.074 122.717 120.570 0.120 0.000 2.312 129 I HA 0.130 4.300 4.170 0.000 0.000 0.291 129 I C 0.069 176.341 176.117 0.257 0.000 1.031 129 I CA -0.258 61.134 61.300 0.153 0.000 1.293 129 I CB 0.664 38.755 38.000 0.151 0.000 1.403 129 I HN 0.779 nan 8.210 nan 0.000 0.484 130 D N 5.126 125.644 120.400 0.197 0.000 2.735 130 D HA -0.278 4.362 4.640 0.000 0.000 0.235 130 D C -1.175 175.307 176.300 0.302 0.000 1.175 130 D CA 1.209 55.344 54.000 0.226 0.000 0.683 130 D CB -0.599 40.362 40.800 0.267 0.000 1.008 130 D HN 0.369 nan 8.370 nan 0.000 0.416 131 F N 0.192 120.200 119.950 0.097 0.000 3.102 131 F HA 0.331 4.858 4.527 0.000 0.000 0.359 131 F C -0.256 175.576 175.800 0.052 0.000 1.243 131 F CA 0.234 58.269 58.000 0.057 0.000 1.215 131 F CB 0.585 39.614 39.000 0.049 0.000 1.549 131 F HN -0.001 nan 8.300 nan 0.000 0.657 132 T N 2.743 117.214 114.554 -0.139 0.000 2.742 132 T HA 0.816 5.167 4.350 0.000 0.000 0.282 132 T C -3.102 171.372 174.700 -0.376 0.000 1.025 132 T CA -2.431 59.502 62.100 -0.280 0.000 1.020 132 T CB 2.574 71.261 68.868 -0.302 0.000 1.317 132 T HN 0.168 nan 8.240 nan 0.000 0.538 133 P HA 0.388 nan 4.420 nan 0.000 0.279 133 P C -0.536 176.534 177.300 -0.383 0.000 1.282 133 P CA -0.220 62.558 63.100 -0.537 0.000 0.788 133 P CB -0.184 31.009 31.700 -0.844 0.000 1.139 134 Y N -4.175 116.032 120.300 -0.154 0.000 4.753 134 Y HA -0.231 4.319 4.550 0.000 0.000 0.232 134 Y C 0.597 176.407 175.900 -0.150 0.000 1.029 134 Y CA -0.352 57.669 58.100 -0.133 0.000 1.996 134 Y CB -2.597 35.787 38.460 -0.127 0.000 1.602 134 Y HN 0.208 nan 8.280 nan 0.000 0.621 135 I N 2.117 122.617 120.570 -0.117 0.000 2.775 135 I HA -0.063 4.107 4.170 0.000 0.000 0.290 135 I C 0.889 176.953 176.117 -0.088 0.000 1.203 135 I CA 0.359 61.562 61.300 -0.162 0.000 1.433 135 I CB 0.332 38.145 38.000 -0.312 0.000 1.354 135 I HN 0.105 nan 8.210 nan 0.000 0.579 136 E N 3.371 123.527 120.200 -0.073 0.000 2.413 136 E HA -0.036 4.314 4.350 0.000 0.000 0.263 136 E C 1.371 177.945 176.600 -0.043 0.000 1.015 136 E CA 0.275 56.648 56.400 -0.045 0.000 0.916 136 E CB 0.494 30.169 29.700 -0.042 0.000 0.947 136 E HN 0.710 nan 8.360 nan 0.000 0.440 137 T N -0.311 114.228 114.554 -0.024 0.000 2.803 137 T HA -0.297 4.053 4.350 0.000 0.000 0.269 137 T C 1.603 176.292 174.700 -0.017 0.000 1.052 137 T CA 1.580 63.670 62.100 -0.016 0.000 1.136 137 T CB -0.086 68.778 68.868 -0.006 0.000 0.864 137 T HN 0.596 nan 8.240 nan 0.000 0.467 138 E N 1.407 121.594 120.200 -0.021 0.000 2.150 138 E HA -0.007 4.343 4.350 0.000 0.000 0.193 138 E C 2.330 178.915 176.600 -0.025 0.000 0.985 138 E CA 0.885 57.274 56.400 -0.018 0.000 0.814 138 E CB -0.489 29.201 29.700 -0.018 0.000 0.752 138 E HN 0.682 nan 8.360 nan 0.000 0.466 139 A N 0.574 123.368 122.820 -0.044 0.000 1.968 139 A HA -0.041 4.279 4.320 0.000 0.000 0.217 139 A C 2.094 179.645 177.584 -0.055 0.000 1.169 139 A CA 0.672 52.671 52.037 -0.063 0.000 0.638 139 A CB -0.389 18.548 19.000 -0.104 0.000 0.812 139 A HN 0.298 nan 8.150 nan 0.000 0.446 140 L N -0.474 120.723 121.223 -0.043 0.000 2.156 140 L HA -0.133 4.207 4.340 0.000 0.000 0.208 140 L C 1.750 178.624 176.870 0.007 0.000 1.095 140 L CA 1.015 55.846 54.840 -0.013 0.000 0.770 140 L CB -0.447 41.609 42.059 -0.004 0.000 0.914 140 L HN 0.263 nan 8.230 nan 0.000 0.439 141 D N 0.239 120.640 120.400 0.002 0.000 2.144 141 D HA -0.116 4.524 4.640 0.000 0.000 0.200 141 D C 2.243 178.553 176.300 0.016 0.000 0.978 141 D CA 1.381 55.387 54.000 0.011 0.000 0.833 141 D CB 0.022 40.826 40.800 0.006 0.000 0.961 141 D HN 0.287 nan 8.370 nan 0.000 0.470 142 A N 0.989 123.815 122.820 0.010 0.000 1.898 142 A HA -0.082 4.238 4.320 0.000 0.000 0.216 142 A C 2.242 179.848 177.584 0.037 0.000 1.181 142 A CA 0.848 52.897 52.037 0.020 0.000 0.620 142 A CB -0.831 18.175 19.000 0.010 0.000 0.819 142 A HN 0.285 nan 8.150 nan 0.000 0.442 143 L N -0.436 120.806 121.223 0.033 0.000 1.989 143 L HA -0.229 4.111 4.340 0.000 0.000 0.211 143 L C 2.493 179.406 176.870 0.072 0.000 1.071 143 L CA 2.592 57.469 54.840 0.061 0.000 0.749 143 L CB -0.364 41.726 42.059 0.051 0.000 0.890 143 L HN 0.621 nan 8.230 nan 0.000 0.431 144 E N -0.250 119.983 120.200 0.055 0.000 2.153 144 E HA -0.224 4.126 4.350 0.000 0.000 0.194 144 E C 1.939 178.566 176.600 0.046 0.000 0.988 144 E CA 1.107 57.538 56.400 0.051 0.000 0.811 144 E CB -0.100 29.625 29.700 0.042 0.000 0.746 144 E HN 0.646 nan 8.360 nan 0.000 0.466 145 A N 1.010 123.855 122.820 0.042 0.000 2.119 145 A HA -0.087 4.234 4.320 0.000 0.000 0.216 145 A C 1.975 179.588 177.584 0.047 0.000 1.152 145 A CA 1.093 53.152 52.037 0.037 0.000 0.708 145 A CB -0.270 18.747 19.000 0.029 0.000 0.805 145 A HN 0.355 nan 8.150 nan 0.000 0.460 146 R N -0.636 119.902 120.500 0.064 0.000 2.404 146 R HA 0.161 4.501 4.340 0.000 0.000 0.237 146 R C 1.298 177.661 176.300 0.105 0.000 0.907 146 R CA 0.778 56.926 56.100 0.080 0.000 1.063 146 R CB -0.763 29.586 30.300 0.082 0.000 1.134 146 R HN 0.262 nan 8.270 nan 0.000 0.529 147 V N 0.490 120.465 119.914 0.100 0.000 2.546 147 V HA -0.299 3.821 4.120 0.000 0.000 0.254 147 V C 1.370 177.522 176.094 0.096 0.000 1.076 147 V CA 2.028 64.395 62.300 0.111 0.000 1.087 147 V CB -1.060 30.813 31.823 0.083 0.000 0.674 147 V HN 0.568 nan 8.190 nan 0.000 0.470 148 N N 1.707 120.449 118.700 0.070 0.000 2.424 148 N HA 0.218 4.958 4.740 0.000 0.000 0.178 148 N C 1.643 177.191 175.510 0.062 0.000 1.060 148 N CA 1.053 54.133 53.050 0.049 0.000 0.901 148 N CB -0.356 38.144 38.487 0.021 0.000 0.979 148 N HN 0.527 nan 8.380 nan 0.000 0.451 149 A N 1.006 123.888 122.820 0.103 0.000 1.896 149 A HA -0.154 4.166 4.320 0.000 0.000 0.220 149 A C 2.310 179.933 177.584 0.065 0.000 1.206 149 A CA 2.037 54.151 52.037 0.130 0.000 0.647 149 A CB -1.734 17.413 19.000 0.244 0.000 0.828 149 A HN 0.458 nan 8.150 nan 0.000 0.455 150 G N -1.331 107.587 108.800 0.197 0.000 2.708 150 G HA2 0.113 4.073 3.960 0.000 0.000 0.210 150 G HA3 0.113 4.073 3.960 0.000 0.000 0.210 150 G C 0.914 175.896 174.900 0.137 0.000 1.141 150 G CA 0.871 46.051 45.100 0.133 0.000 0.788 150 G HN 0.577 nan 8.290 nan 0.000 0.531 151 S N 0.617 116.340 115.700 0.039 0.000 3.919 151 S HA 0.365 4.835 4.470 0.000 0.000 0.245 151 S C 0.346 174.890 174.600 -0.094 0.000 1.344 151 S CA -0.497 57.709 58.200 0.009 0.000 0.896 151 S CB -0.447 62.750 63.200 -0.006 0.000 1.557 151 S HN 0.669 nan 8.310 nan 0.000 0.468 152 Q N 1.812 121.506 119.800 -0.176 0.000 2.693 152 Q HA 0.577 4.917 4.340 0.000 0.000 0.306 152 Q C -1.561 174.198 176.000 -0.402 0.000 0.969 152 Q CA -1.267 54.317 55.803 -0.366 0.000 0.757 152 Q CB 0.740 29.115 28.738 -0.606 0.000 1.494 152 Q HN 0.321 nan 8.270 nan 0.000 0.459 153 L N 1.581 122.569 121.223 -0.391 0.000 2.255 153 L HA 0.497 4.837 4.340 0.000 0.000 0.289 153 L C -1.730 174.940 176.870 -0.332 0.000 1.046 153 L CA -0.145 54.559 54.840 -0.226 0.000 0.816 153 L CB 0.269 42.258 42.059 -0.116 0.000 1.197 153 L HN 0.546 nan 8.230 nan 0.000 0.427 154 F N 3.273 123.202 119.950 -0.035 0.000 2.394 154 F HA 0.276 4.803 4.527 0.000 0.000 0.340 154 F C 1.549 177.330 175.800 -0.031 0.000 1.105 154 F CA -0.259 57.709 58.000 -0.052 0.000 1.124 154 F CB 1.127 40.075 39.000 -0.087 0.000 1.145 154 F HN 0.656 nan 8.300 nan 0.000 0.505 155 E N 1.231 121.508 120.200 0.128 0.000 2.070 155 E HA -0.209 4.141 4.350 0.000 0.000 0.197 155 E C 0.013 176.658 176.600 0.075 0.000 1.004 155 E CA 1.836 58.279 56.400 0.072 0.000 0.805 155 E CB 0.163 29.891 29.700 0.047 0.000 0.744 155 E HN 0.809 nan 8.360 nan 0.000 0.451 156 D N -2.106 118.342 120.400 0.081 0.000 2.838 156 D HA -0.055 4.585 4.640 0.000 0.000 0.334 156 D C 0.829 177.128 176.300 -0.002 0.000 1.315 156 D CA -0.559 53.465 54.000 0.040 0.000 0.917 156 D CB -0.071 40.743 40.800 0.023 0.000 1.435 156 D HN 0.038 nan 8.370 nan 0.000 0.517 157 I N 0.939 121.492 120.570 -0.028 0.000 2.264 157 I HA -0.210 3.960 4.170 0.000 0.000 0.248 157 I C 2.181 178.241 176.117 -0.095 0.000 1.111 157 I CA 1.733 62.986 61.300 -0.078 0.000 1.382 157 I CB -0.351 37.620 38.000 -0.049 0.000 1.060 157 I HN 0.367 nan 8.210 nan 0.000 0.418 158 K N 0.221 120.592 120.400 -0.048 0.000 2.026 158 K HA -0.143 4.177 4.320 0.000 0.000 0.208 158 K C 2.176 178.755 176.600 -0.035 0.000 1.048 158 K CA 1.499 57.763 56.287 -0.039 0.000 0.929 158 K CB -0.448 32.044 32.500 -0.014 0.000 0.713 158 K HN 0.449 nan 8.250 nan 0.000 0.439 159 A N 1.128 123.950 122.820 0.004 0.000 1.908 159 A HA -0.147 4.173 4.320 0.000 0.000 0.218 159 A C 2.385 179.977 177.584 0.012 0.000 1.181 159 A CA 1.567 53.654 52.037 0.082 0.000 0.627 159 A CB -0.715 18.394 19.000 0.181 0.000 0.818 159 A HN 0.084 nan 8.150 nan 0.000 0.445 160 V N -0.044 119.709 119.914 -0.269 0.000 2.295 160 V HA -0.277 3.843 4.120 0.000 0.000 0.246 160 V C 2.441 178.284 176.094 -0.419 0.000 1.049 160 V CA 2.316 64.150 62.300 -0.776 0.000 1.024 160 V CB -0.840 30.409 31.823 -0.957 0.000 0.648 160 V HN 0.638 nan 8.190 nan 0.000 0.447 161 E N 0.098 120.146 120.200 -0.252 0.000 2.085 161 E HA -0.226 4.124 4.350 0.000 0.000 0.194 161 E C 2.336 178.872 176.600 -0.106 0.000 0.994 161 E CA 1.343 57.647 56.400 -0.160 0.000 0.801 161 E CB -0.336 29.299 29.700 -0.108 0.000 0.743 161 E HN 0.599 nan 8.360 nan 0.000 0.453 162 A N 0.880 123.666 122.820 -0.056 0.000 1.908 162 A HA -0.232 4.088 4.320 0.000 0.000 0.218 162 A C 2.063 179.645 177.584 -0.003 0.000 1.181 162 A CA 1.615 53.643 52.037 -0.014 0.000 0.627 162 A CB -0.816 18.201 19.000 0.029 0.000 0.818 162 A HN 0.464 nan 8.150 nan 0.000 0.445 163 Y N 0.384 120.651 120.300 -0.056 0.000 2.242 163 Y HA -0.080 4.470 4.550 0.000 0.000 0.291 163 Y C 1.817 177.663 175.900 -0.090 0.000 1.137 163 Y CA 1.633 59.724 58.100 -0.014 0.000 1.181 163 Y CB -0.272 38.282 38.460 0.157 0.000 0.989 163 Y HN 0.202 nan 8.280 nan 0.000 0.527 164 L N -0.160 120.822 121.223 -0.401 0.000 2.072 164 L HA -0.116 4.224 4.340 0.000 0.000 0.205 164 L C 2.818 179.506 176.870 -0.304 0.000 1.079 164 L CA 1.032 55.627 54.840 -0.407 0.000 0.752 164 L CB -0.986 40.992 42.059 -0.135 0.000 0.906 164 L HN 0.303 nan 8.230 nan 0.000 0.436 165 A N 0.300 123.004 122.820 -0.193 0.000 1.978 165 A HA -0.148 4.172 4.320 0.000 0.000 0.220 165 A C 2.337 179.824 177.584 -0.161 0.000 1.170 165 A CA 1.851 53.811 52.037 -0.128 0.000 0.636 165 A CB -1.067 17.882 19.000 -0.085 0.000 0.810 165 A HN 0.465 nan 8.150 nan 0.000 0.448 166 G N -1.032 107.628 108.800 -0.232 0.000 2.453 166 G HA2 -0.074 3.886 3.960 0.000 0.000 0.215 166 G HA3 -0.074 3.886 3.960 0.000 0.000 0.215 166 G C 1.646 176.353 174.900 -0.321 0.000 1.147 166 G CA 0.869 45.840 45.100 -0.215 0.000 0.802 166 G HN 0.515 nan 8.290 nan 0.000 0.535 167 R N -0.154 119.987 120.500 -0.598 0.000 2.090 167 R HA 0.054 4.394 4.340 0.000 0.000 0.228 167 R C -0.069 175.748 176.300 -0.805 0.000 1.110 167 R CA 0.700 56.306 56.100 -0.822 0.000 0.973 167 R CB -0.323 29.182 30.300 -1.325 0.000 0.869 167 R HN 0.418 nan 8.270 nan 0.000 0.440 168 Y N 0.023 120.185 120.300 -0.230 0.000 2.584 168 Y HA 0.349 4.899 4.550 0.000 0.000 0.358 168 Y C -1.778 174.030 175.900 -0.154 0.000 1.028 168 Y CA -2.300 55.658 58.100 -0.236 0.000 1.148 168 Y CB 1.716 39.894 38.460 -0.470 0.000 1.126 168 Y HN 0.093 nan 8.280 nan 0.000 0.658 169 P HA -0.163 nan 4.420 nan 0.000 0.223 169 P C 0.374 177.693 177.300 0.032 0.000 1.144 169 P CA 1.438 64.542 63.100 0.007 0.000 0.783 169 P CB 0.545 32.248 31.700 0.004 0.000 0.771 170 N N -0.428 118.315 118.700 0.072 0.000 2.373 170 N HA 0.101 4.841 4.740 0.000 0.000 0.181 170 N C 0.938 176.474 175.510 0.044 0.000 1.082 170 N CA 0.087 53.181 53.050 0.073 0.000 0.885 170 N CB 0.276 38.839 38.487 0.128 0.000 0.977 170 N HN 0.273 nan 8.380 nan 0.000 0.462 171 I N 2.898 123.475 120.570 0.011 0.000 2.496 171 I HA 0.119 4.289 4.170 0.000 0.000 0.285 171 I C -1.910 174.187 176.117 -0.033 0.000 1.080 171 I CA -1.507 59.770 61.300 -0.039 0.000 1.404 171 I CB 0.572 38.493 38.000 -0.131 0.000 1.403 171 I HN -0.248 nan 8.210 nan 0.000 0.539 172 P HA 0.007 nan 4.420 nan 0.000 0.270 172 P C 0.353 177.631 177.300 -0.037 0.000 1.227 172 P CA -0.078 63.005 63.100 -0.028 0.000 0.788 172 P CB 0.662 32.346 31.700 -0.026 0.000 0.926 173 A N 1.556 124.358 122.820 -0.030 0.000 1.865 173 A HA -0.235 4.085 4.320 0.000 0.000 0.217 173 A C 1.586 179.147 177.584 -0.038 0.000 1.191 173 A CA 2.406 54.423 52.037 -0.033 0.000 0.623 173 A CB -1.772 17.213 19.000 -0.026 0.000 0.826 173 A HN 0.646 nan 8.150 nan 0.000 0.444 174 D N 0.596 120.976 120.400 -0.033 0.000 2.190 174 D HA -0.034 4.606 4.640 0.000 0.000 0.200 174 D C 1.827 178.098 176.300 -0.048 0.000 0.992 174 D CA 1.428 55.408 54.000 -0.034 0.000 0.854 174 D CB -0.236 40.548 40.800 -0.026 0.000 0.936 174 D HN 0.485 nan 8.370 nan 0.000 0.462 175 A N 0.363 123.148 122.820 -0.059 0.000 2.016 175 A HA -0.032 4.288 4.320 0.000 0.000 0.217 175 A C 2.031 179.565 177.584 -0.084 0.000 1.162 175 A CA 0.499 52.486 52.037 -0.083 0.000 0.662 175 A CB -0.252 18.689 19.000 -0.098 0.000 0.812 175 A HN 0.110 nan 8.150 nan 0.000 0.450 176 I N -0.465 120.064 120.570 -0.068 0.000 2.286 176 I HA -0.112 4.058 4.170 0.000 0.000 0.245 176 I C 2.468 178.550 176.117 -0.059 0.000 1.104 176 I CA 1.383 62.646 61.300 -0.061 0.000 1.397 176 I CB -1.071 36.894 38.000 -0.059 0.000 1.072 176 I HN 0.409 nan 8.210 nan 0.000 0.417 177 R N 1.211 121.679 120.500 -0.055 0.000 2.081 177 R HA -0.121 4.219 4.340 0.000 0.000 0.235 177 R C 2.331 178.607 176.300 -0.041 0.000 1.131 177 R CA 1.307 57.377 56.100 -0.049 0.000 0.960 177 R CB -0.161 30.116 30.300 -0.039 0.000 0.856 177 R HN 0.237 nan 8.270 nan 0.000 0.436 178 I N 0.151 120.692 120.570 -0.047 0.000 2.179 178 I HA -0.298 3.872 4.170 0.000 0.000 0.242 178 I C 2.519 178.614 176.117 -0.036 0.000 1.088 178 I CA 1.483 62.752 61.300 -0.051 0.000 1.357 178 I CB -0.248 37.705 38.000 -0.078 0.000 1.051 178 I HN 0.214 nan 8.210 nan 0.000 0.409 179 R N 0.537 121.018 120.500 -0.033 0.000 2.081 179 R HA -0.146 4.194 4.340 0.000 0.000 0.235 179 R C 2.441 178.812 176.300 0.118 0.000 1.131 179 R CA 1.598 57.712 56.100 0.022 0.000 0.960 179 R CB -0.454 29.857 30.300 0.019 0.000 0.856 179 R HN 0.385 nan 8.270 nan 0.000 0.436 180 A N 1.581 124.421 122.820 0.034 0.000 1.933 180 A HA -0.202 4.118 4.320 0.000 0.000 0.218 180 A C 1.855 179.471 177.584 0.053 0.000 1.175 180 A CA 1.742 53.757 52.037 -0.036 0.000 0.628 180 A CB -0.394 18.508 19.000 -0.163 0.000 0.814 180 A HN 0.579 nan 8.150 nan 0.000 0.444 181 E N -0.223 119.996 120.200 0.032 0.000 2.489 181 E HA -0.000 4.350 4.350 0.000 0.000 0.193 181 E C 1.346 177.974 176.600 0.048 0.000 1.057 181 E CA 0.972 57.393 56.400 0.035 0.000 0.866 181 E CB -0.078 29.625 29.700 0.005 0.000 0.916 181 E HN 0.605 nan 8.360 nan 0.000 0.500 182 S N -0.760 114.972 115.700 0.055 0.000 2.554 182 S HA 0.222 4.692 4.470 0.000 0.000 0.227 182 S C 1.821 176.421 174.600 -0.001 0.000 1.050 182 S CA 0.092 58.300 58.200 0.013 0.000 0.927 182 S CB 0.561 63.743 63.200 -0.029 0.000 0.859 182 S HN 0.249 nan 8.310 nan 0.000 0.494 183 G N -0.067 108.758 108.800 0.041 0.000 3.088 183 G HA2 0.394 4.354 3.960 0.000 0.000 0.217 183 G HA3 0.394 4.354 3.960 0.000 0.000 0.217 183 G C -0.444 174.145 174.900 -0.519 0.000 1.159 183 G CA -0.099 44.886 45.100 -0.191 0.000 0.760 183 G HN 0.457 nan 8.290 nan 0.000 0.550 184 Y N 0.064 120.351 120.300 -0.021 0.000 2.406 184 Y HA 0.492 5.042 4.550 0.000 0.000 0.340 184 Y C -0.038 175.863 175.900 0.002 0.000 0.975 184 Y CA -1.505 56.590 58.100 -0.008 0.000 1.056 184 Y CB 1.664 40.097 38.460 -0.046 0.000 1.210 184 Y HN 0.174 nan 8.280 nan 0.000 0.448 185 Q N 2.602 122.469 119.800 0.113 0.000 2.345 185 Q HA 0.736 5.076 4.340 0.000 0.000 0.268 185 Q C -3.105 172.948 176.000 0.088 0.000 1.054 185 Q CA -2.603 53.246 55.803 0.077 0.000 0.835 185 Q CB 2.577 31.337 28.738 0.038 0.000 1.339 185 Q HN 0.256 nan 8.270 nan 0.000 0.447 186 P HA 0.081 nan 4.420 nan 0.000 0.271 186 P C -1.145 176.185 177.300 0.051 0.000 1.226 186 P CA -0.140 62.997 63.100 0.061 0.000 0.765 186 P CB 1.131 32.859 31.700 0.045 0.000 0.835 187 V N 2.836 122.782 119.914 0.054 0.000 3.145 187 V HA 0.384 4.504 4.120 0.000 0.000 0.311 187 V C -0.698 175.415 176.094 0.032 0.000 1.238 187 V CA -0.946 61.378 62.300 0.040 0.000 1.066 187 V CB 2.270 34.119 31.823 0.043 0.000 1.144 187 V HN 0.269 nan 8.190 nan 0.000 0.465 188 D N 1.121 121.535 120.400 0.023 0.000 2.402 188 D HA 0.442 5.082 4.640 0.000 0.000 0.268 188 D C 0.870 177.179 176.300 0.015 0.000 1.294 188 D CA 2.109 56.118 54.000 0.016 0.000 0.945 188 D CB 0.359 41.165 40.800 0.010 0.000 1.112 188 D HN 1.149 nan 8.370 nan 0.000 0.517 189 G N 1.785 110.594 108.800 0.017 0.000 2.254 189 G HA2 -0.058 3.902 3.960 0.000 0.000 0.225 189 G HA3 -0.058 3.902 3.960 0.000 0.000 0.225 189 G C 0.741 175.656 174.900 0.024 0.000 1.003 189 G CA -0.003 45.106 45.100 0.014 0.000 0.622 189 G HN 1.164 nan 8.290 nan 0.000 0.507 190 G N -1.007 107.817 108.800 0.039 0.000 2.600 190 G HA2 0.500 4.460 3.960 0.000 0.000 0.103 190 G HA3 0.500 4.460 3.960 0.000 0.000 0.103 190 G C -1.478 173.478 174.900 0.092 0.000 1.090 190 G CA -0.206 44.931 45.100 0.061 0.000 1.090 190 G HN 0.942 nan 8.290 nan 0.000 0.500 191 L N 0.561 121.873 121.223 0.149 0.000 2.346 191 L HA 0.862 5.202 4.340 0.000 0.000 0.276 191 L C 0.051 177.115 176.870 0.324 0.000 1.006 191 L CA -0.758 54.208 54.840 0.210 0.000 0.817 191 L CB 2.166 44.340 42.059 0.193 0.000 1.272 191 L HN 0.546 nan 8.230 nan 0.000 0.421 192 R N 2.766 123.435 120.500 0.282 0.000 2.837 192 R HA 0.608 4.948 4.340 0.000 0.000 0.271 192 R C -2.736 173.698 176.300 0.223 0.000 0.993 192 R CA -1.872 54.392 56.100 0.274 0.000 0.931 192 R CB 2.304 32.676 30.300 0.120 0.000 1.206 192 R HN 0.177 nan 8.270 nan 0.000 0.474 193 P HA 0.127 nan 4.420 nan 0.000 0.275 193 P C 0.127 177.313 177.300 -0.189 0.000 1.228 193 P CA -0.133 62.787 63.100 -0.300 0.000 0.786 193 P CB 0.626 32.203 31.700 -0.206 0.000 0.927 194 L N 1.143 122.217 121.223 -0.249 0.000 2.156 194 L HA -0.012 4.328 4.340 0.000 0.000 0.208 194 L C 1.277 178.089 176.870 -0.098 0.000 1.095 194 L CA 0.582 55.348 54.840 -0.123 0.000 0.770 194 L CB -0.631 41.365 42.059 -0.104 0.000 0.914 194 L HN 0.408 nan 8.230 nan 0.000 0.439 195 A N 0.268 123.005 122.820 -0.139 0.000 2.540 195 A HA 0.078 4.398 4.320 0.000 0.000 0.239 195 A C 0.599 178.111 177.584 -0.121 0.000 1.061 195 A CA 0.238 52.188 52.037 -0.144 0.000 0.758 195 A CB 0.147 19.025 19.000 -0.203 0.000 0.991 195 A HN 0.196 nan 8.150 nan 0.000 0.502 196 S N 2.240 117.867 115.700 -0.123 0.000 2.455 196 S HA 0.220 4.690 4.470 0.000 0.000 0.278 196 S C 1.522 176.041 174.600 -0.136 0.000 1.216 196 S CA -0.092 58.047 58.200 -0.101 0.000 1.055 196 S CB 0.033 63.185 63.200 -0.080 0.000 0.939 196 S HN 1.332 nan 8.310 nan 0.000 0.494 197 S N 5.379 121.024 115.700 -0.092 0.000 2.370 197 S HA -0.158 4.312 4.470 0.000 0.000 0.226 197 S C 2.091 176.629 174.600 -0.103 0.000 1.033 197 S CA 1.029 59.179 58.200 -0.082 0.000 1.011 197 S CB -0.971 62.200 63.200 -0.047 0.000 0.852 197 S HN 1.006 nan 8.310 nan 0.000 0.457 198 A N 2.491 125.250 122.820 -0.101 0.000 1.972 198 A HA 0.454 4.774 4.320 0.000 0.000 0.219 198 A C 1.580 179.030 177.584 -0.223 0.000 1.169 198 A CA 1.056 53.028 52.037 -0.109 0.000 0.635 198 A CB -1.271 17.691 19.000 -0.062 0.000 0.810 198 A HN 0.875 nan 8.150 nan 0.000 0.446 202 Q N 0.156 119.920 119.800 -0.060 0.000 2.123 202 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 202 Q C 1.765 177.822 176.000 0.094 0.000 0.966 202 Q CA 1.855 57.667 55.803 0.015 0.000 0.845 202 Q CB -0.130 28.621 28.738 0.021 0.000 0.907 202 Q HN 0.659 nan 8.270 nan 0.000 0.439 203 T N 0.800 115.398 114.554 0.073 0.000 2.777 203 T HA -0.103 4.247 4.350 0.000 0.000 0.266 203 T C 1.912 176.692 174.700 0.133 0.000 1.040 203 T CA 1.098 63.328 62.100 0.217 0.000 1.141 203 T CB -0.227 68.811 68.868 0.283 0.000 0.868 203 T HN 0.368 nan 8.240 nan 0.000 0.444 204 A N 1.816 124.689 122.820 0.087 0.000 1.883 204 A HA -0.138 4.182 4.320 0.000 0.000 0.217 204 A C 2.285 179.917 177.584 0.079 0.000 1.186 204 A CA 1.892 53.978 52.037 0.081 0.000 0.624 204 A CB -0.625 18.414 19.000 0.065 0.000 0.822 204 A HN 0.414 nan 8.150 nan 0.000 0.444 205 R N -0.646 119.897 120.500 0.071 0.000 2.105 205 R HA -0.119 4.221 4.340 0.000 0.000 0.239 205 R C 2.154 178.502 176.300 0.080 0.000 1.135 205 R CA 1.512 57.653 56.100 0.067 0.000 0.967 205 R CB -0.630 29.706 30.300 0.059 0.000 0.861 205 R HN 0.476 nan 8.270 nan 0.000 0.442 206 G N 0.413 109.274 108.800 0.103 0.000 2.471 206 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 206 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 206 G C 1.303 176.255 174.900 0.086 0.000 1.125 206 G CA 0.164 45.329 45.100 0.109 0.000 0.775 206 G HN 0.254 nan 8.290 nan 0.000 0.548 207 L N -0.179 121.096 121.223 0.086 0.000 2.551 207 L HA 0.100 4.440 4.340 0.000 0.000 0.228 207 L C 2.646 179.615 176.870 0.165 0.000 1.153 207 L CA 0.230 55.135 54.840 0.109 0.000 0.851 207 L CB -0.011 42.128 42.059 0.133 0.000 0.959 207 L HN 0.193 nan 8.230 nan 0.000 0.451 208 R N -0.486 120.076 120.500 0.104 0.000 2.297 208 R HA 0.050 4.390 4.340 0.000 0.000 0.197 208 R C 1.147 177.482 176.300 0.058 0.000 0.943 208 R CA 0.101 56.247 56.100 0.076 0.000 1.038 208 R CB -0.077 30.253 30.300 0.051 0.000 0.957 208 R HN 0.298 nan 8.270 nan 0.000 0.484 209 S N 1.015 116.753 115.700 0.064 0.000 2.576 209 S HA -0.053 4.417 4.470 0.000 0.000 0.272 209 S C 0.007 174.624 174.600 0.028 0.000 1.352 209 S CA -0.803 57.422 58.200 0.042 0.000 1.021 209 S CB 0.965 64.190 63.200 0.042 0.000 0.887 209 S HN 0.074 nan 8.310 nan 0.000 0.542 210 D N 0.295 120.697 120.400 0.003 0.000 2.358 210 D HA 0.124 4.764 4.640 0.000 0.000 0.258 210 D C 0.257 176.543 176.300 -0.024 0.000 1.223 210 D CA -0.291 53.691 54.000 -0.031 0.000 0.886 210 D CB 0.418 41.197 40.800 -0.034 0.000 1.120 210 D HN 0.474 nan 8.370 nan 0.000 0.482 211 L N 4.748 125.944 121.223 -0.045 0.000 2.607 211 L HA 0.142 4.482 4.340 0.000 0.000 0.228 211 L C 1.611 178.470 176.870 -0.018 0.000 1.123 211 L CA 0.303 55.151 54.840 0.014 0.000 0.890 211 L CB 0.266 42.385 42.059 0.100 0.000 1.103 211 L HN 0.419 nan 8.230 nan 0.000 0.468 212 V N 1.133 120.962 119.914 -0.142 0.000 2.282 212 V HA -0.212 3.908 4.120 0.000 0.000 0.249 212 V C -0.171 175.925 176.094 0.004 0.000 1.057 212 V CA 2.274 64.490 62.300 -0.139 0.000 1.032 212 V CB -1.454 30.267 31.823 -0.169 0.000 0.645 212 V HN 0.373 nan 8.190 nan 0.000 0.447 213 P HA -0.167 nan 4.420 nan 0.000 0.216 213 P C 1.670 178.989 177.300 0.032 0.000 1.150 213 P CA 2.012 65.122 63.100 0.017 0.000 0.837 213 P CB -0.141 31.559 31.700 0.001 0.000 0.786 214 A N -1.430 121.419 122.820 0.050 0.000 1.845 214 A HA -0.225 4.095 4.320 0.000 0.000 0.215 214 A C 2.123 179.728 177.584 0.035 0.000 1.195 214 A CA 1.525 53.580 52.037 0.030 0.000 0.616 214 A CB -1.958 17.067 19.000 0.040 0.000 0.832 214 A HN 0.109 nan 8.150 nan 0.000 0.443 215 Y N -0.267 120.019 120.300 -0.025 0.000 2.224 215 Y HA -0.167 4.383 4.550 0.000 0.000 0.289 215 Y C 2.631 178.532 175.900 0.002 0.000 1.146 215 Y CA 1.833 59.928 58.100 -0.008 0.000 1.182 215 Y CB -0.220 38.239 38.460 -0.003 0.000 0.983 215 Y HN 0.284 nan 8.280 nan 0.000 0.524 216 R N 0.513 121.105 120.500 0.155 0.000 2.073 216 R HA -0.162 4.178 4.340 0.000 0.000 0.234 216 R C 0.965 177.295 176.300 0.050 0.000 1.134 216 R CA 2.091 58.247 56.100 0.094 0.000 0.952 216 R CB -0.297 30.045 30.300 0.069 0.000 0.850 216 R HN 0.311 nan 8.270 nan 0.000 0.433 217 D N 0.614 121.029 120.400 0.025 0.000 2.348 217 D HA 0.013 4.653 4.640 0.000 0.000 0.211 217 D C 0.405 176.695 176.300 -0.018 0.000 0.998 217 D CA 0.151 54.151 54.000 -0.000 0.000 0.873 217 D CB 0.137 40.929 40.800 -0.014 0.000 0.925 217 D HN 0.020 nan 8.370 nan 0.000 0.524 218 V N 2.219 122.112 119.914 -0.034 0.000 2.584 218 V HA -0.051 4.069 4.120 0.000 0.000 0.303 218 V C 1.862 177.940 176.094 -0.028 0.000 1.035 218 V CA 0.917 63.183 62.300 -0.057 0.000 1.172 218 V CB 0.313 32.070 31.823 -0.111 0.000 0.896 218 V HN 0.226 nan 8.190 nan 0.000 0.486 219 T N 0.577 115.117 114.554 -0.022 0.000 3.022 219 T HA 0.181 4.531 4.350 0.000 0.000 0.250 219 T C 0.627 175.326 174.700 -0.001 0.000 1.060 219 T CA -0.285 61.811 62.100 -0.007 0.000 1.013 219 T CB 0.295 69.161 68.868 -0.004 0.000 0.982 219 T HN 0.481 nan 8.240 nan 0.000 0.508 220 K N 2.259 122.654 120.400 -0.008 0.000 2.095 220 K HA 0.527 4.847 4.320 0.000 0.000 0.252 220 K C -2.918 173.691 176.600 0.016 0.000 0.977 220 K CA -2.985 53.303 56.287 0.000 0.000 0.900 220 K CB 0.222 32.718 32.500 -0.007 0.000 1.060 220 K HN 0.035 nan 8.250 nan 0.000 0.449 221 P HA 0.044 nan 4.420 nan 0.000 0.264 221 P C -0.896 176.540 177.300 0.226 0.000 1.193 221 P CA -0.003 63.175 63.100 0.131 0.000 0.763 221 P CB 0.447 32.183 31.700 0.059 0.000 0.810 222 V N 4.742 124.774 119.914 0.196 0.000 2.569 222 V HA 0.268 4.388 4.120 0.000 0.000 0.301 222 V C -0.435 175.572 176.094 -0.146 0.000 1.044 222 V CA -0.705 61.617 62.300 0.036 0.000 0.874 222 V CB 1.881 33.646 31.823 -0.096 0.000 1.002 222 V HN 0.326 nan 8.190 nan 0.000 0.424 223 L N 6.703 127.602 121.223 -0.540 0.000 2.264 223 L HA 0.631 4.971 4.340 0.000 0.000 0.289 223 L C -0.391 176.286 176.870 -0.322 0.000 1.044 223 L CA 0.291 54.697 54.840 -0.724 0.000 0.807 223 L CB 0.815 41.957 42.059 -1.528 0.000 1.192 223 L HN 0.548 nan 8.230 nan 0.000 0.425 224 I N 6.027 126.505 120.570 -0.153 0.000 2.342 224 I HA 0.361 4.531 4.170 0.000 0.000 0.291 224 I C -0.572 175.517 176.117 -0.046 0.000 1.010 224 I CA -0.626 60.657 61.300 -0.028 0.000 1.308 224 I CB 1.324 39.361 38.000 0.061 0.000 1.400 224 I HN 0.303 nan 8.210 nan 0.000 0.488 225 V N 7.060 126.964 119.914 -0.018 0.000 2.604 225 V HA 0.556 4.676 4.120 0.000 0.000 0.305 225 V C -0.140 175.965 176.094 0.019 0.000 1.043 225 V CA -0.737 61.553 62.300 -0.015 0.000 0.888 225 V CB 2.079 33.887 31.823 -0.025 0.000 0.995 225 V HN 0.708 nan 8.190 nan 0.000 0.429 226 R N 2.142 122.647 120.500 0.009 0.000 2.574 226 R HA 0.610 4.950 4.340 0.000 0.000 0.288 226 R C 0.018 176.324 176.300 0.010 0.000 1.004 226 R CA -0.483 55.628 56.100 0.018 0.000 0.895 226 R CB 2.029 32.333 30.300 0.007 0.000 1.191 226 R HN 0.948 nan 8.270 nan 0.000 0.444 227 G N 1.777 110.587 108.800 0.017 0.000 2.365 227 G HA2 -0.034 3.926 3.960 0.000 0.000 0.249 227 G HA3 -0.034 3.926 3.960 0.000 0.000 0.249 227 G C 0.565 175.471 174.900 0.010 0.000 1.288 227 G CA -0.250 44.855 45.100 0.009 0.000 0.887 227 G HN 0.919 nan 8.290 nan 0.000 0.524 228 E N 1.317 121.521 120.200 0.007 0.000 2.086 228 E HA -0.216 4.134 4.350 0.000 0.000 0.200 228 E C 1.965 178.569 176.600 0.006 0.000 1.012 228 E CA 1.713 58.116 56.400 0.005 0.000 0.812 228 E CB 0.008 29.711 29.700 0.006 0.000 0.743 228 E HN 0.528 nan 8.360 nan 0.000 0.453 229 S N 0.085 115.794 115.700 0.014 0.000 2.552 229 S HA 0.189 4.659 4.470 0.000 0.000 0.246 229 S C 0.091 174.704 174.600 0.022 0.000 1.019 229 S CA -0.397 57.813 58.200 0.017 0.000 1.045 229 S CB 0.676 63.890 63.200 0.024 0.000 0.784 229 S HN 0.135 nan 8.310 nan 0.000 0.453 230 S N 1.608 117.318 115.700 0.017 0.000 2.533 230 S HA 0.213 4.683 4.470 0.000 0.000 0.282 230 S C 1.010 175.601 174.600 -0.014 0.000 1.304 230 S CA -0.456 57.755 58.200 0.018 0.000 1.063 230 S CB 0.331 63.547 63.200 0.028 0.000 0.881 230 S HN 0.393 nan 8.310 nan 0.000 0.493 231 K N 3.831 124.216 120.400 -0.025 0.000 2.393 231 K HA 0.126 4.446 4.320 0.000 0.000 0.193 231 K C 1.211 177.746 176.600 -0.108 0.000 1.026 231 K CA 0.201 56.460 56.287 -0.046 0.000 1.064 231 K CB -0.210 32.282 32.500 -0.014 0.000 0.833 231 K HN 0.593 nan 8.250 nan 0.000 0.521 232 L N -0.149 120.965 121.223 -0.181 0.000 2.269 232 L HA 0.134 4.474 4.340 0.000 0.000 0.200 232 L C 0.243 176.975 176.870 -0.230 0.000 1.069 232 L CA 0.704 55.380 54.840 -0.272 0.000 0.804 232 L CB 0.596 42.333 42.059 -0.536 0.000 0.987 232 L HN -0.289 nan 8.230 nan 0.000 0.468 233 V N 1.930 121.743 119.914 -0.168 0.000 2.294 233 V HA 0.344 4.464 4.120 0.000 0.000 0.272 233 V C 0.224 176.266 176.094 -0.087 0.000 1.027 233 V CA -0.308 61.906 62.300 -0.143 0.000 0.823 233 V CB 0.367 32.126 31.823 -0.107 0.000 1.030 233 V HN 0.452 nan 8.190 nan 0.000 0.457 234 S N 4.123 119.772 115.700 -0.085 0.000 2.593 234 S HA 0.459 4.929 4.470 0.000 0.000 0.269 234 S C 1.524 176.092 174.600 -0.052 0.000 1.334 234 S CA 0.082 58.247 58.200 -0.060 0.000 1.015 234 S CB 1.622 64.787 63.200 -0.057 0.000 0.912 234 S HN 0.931 nan 8.310 nan 0.000 0.541 235 A N 1.986 124.781 122.820 -0.041 0.000 1.978 235 A HA 0.084 4.404 4.320 0.000 0.000 0.220 235 A C 2.349 179.904 177.584 -0.049 0.000 1.170 235 A CA 1.825 53.839 52.037 -0.038 0.000 0.636 235 A CB -1.596 17.385 19.000 -0.031 0.000 0.810 235 A HN 1.333 nan 8.150 nan 0.000 0.448 236 A N -0.235 122.552 122.820 -0.054 0.000 1.898 236 A HA 0.209 4.529 4.320 0.000 0.000 0.216 236 A C 2.485 180.018 177.584 -0.085 0.000 1.181 236 A CA 1.877 53.872 52.037 -0.069 0.000 0.620 236 A CB -0.935 18.026 19.000 -0.065 0.000 0.819 236 A HN 1.044 nan 8.150 nan 0.000 0.442 237 A N -0.581 122.200 122.820 -0.065 0.000 1.930 237 A HA 0.006 4.326 4.320 0.000 0.000 0.217 237 A C 2.104 179.667 177.584 -0.036 0.000 1.175 237 A CA 1.674 53.689 52.037 -0.037 0.000 0.627 237 A CB -0.515 18.455 19.000 -0.049 0.000 0.815 237 A HN 0.685 nan 8.150 nan 0.000 0.443 238 L N -0.401 120.791 121.223 -0.052 0.000 2.109 238 L HA 0.065 4.405 4.340 0.000 0.000 0.207 238 L C 2.585 179.426 176.870 -0.048 0.000 1.086 238 L CA 2.018 56.831 54.840 -0.044 0.000 0.760 238 L CB -0.798 41.240 42.059 -0.035 0.000 0.910 238 L HN 0.304 nan 8.230 nan 0.000 0.437 239 A N -0.310 122.471 122.820 -0.065 0.000 1.902 239 A HA -0.226 4.094 4.320 0.000 0.000 0.217 239 A C 2.296 179.812 177.584 -0.112 0.000 1.181 239 A CA 1.979 53.971 52.037 -0.074 0.000 0.623 239 A CB -0.497 18.457 19.000 -0.077 0.000 0.818 239 A HN 0.531 nan 8.150 nan 0.000 0.443 240 K N -0.868 119.418 120.400 -0.190 0.000 2.097 240 K HA -0.076 4.244 4.320 0.000 0.000 0.205 240 K C 2.068 178.540 176.600 -0.214 0.000 1.050 240 K CA 1.636 57.700 56.287 -0.371 0.000 0.938 240 K CB -0.409 31.593 32.500 -0.830 0.000 0.718 240 K HN 0.459 nan 8.250 nan 0.000 0.442 241 T N 0.897 115.436 114.554 -0.026 0.000 2.708 241 T HA -0.114 4.236 4.350 0.000 0.000 0.266 241 T C 2.085 176.814 174.700 0.048 0.000 1.037 241 T CA 1.557 63.705 62.100 0.080 0.000 1.146 241 T CB -0.211 68.638 68.868 -0.032 0.000 0.865 241 T HN 0.123 nan 8.240 nan 0.000 0.435 242 S N 0.644 116.350 115.700 0.011 0.000 2.419 242 S HA -0.070 4.400 4.470 0.000 0.000 0.233 242 S C 2.095 176.703 174.600 0.012 0.000 1.016 242 S CA 0.883 59.094 58.200 0.019 0.000 0.974 242 S CB -0.185 63.016 63.200 0.001 0.000 0.786 242 S HN 0.258 nan 8.310 nan 0.000 0.492 243 R N 1.529 122.019 120.500 -0.016 0.000 2.090 243 R HA 0.191 4.531 4.340 0.000 0.000 0.228 243 R C 2.044 178.350 176.300 0.011 0.000 1.110 243 R CA 1.003 57.089 56.100 -0.022 0.000 0.973 243 R CB -0.763 29.494 30.300 -0.070 0.000 0.869 243 R HN 0.380 nan 8.270 nan 0.000 0.440 244 L N -0.424 120.826 121.223 0.044 0.000 2.056 244 L HA 0.028 4.368 4.340 0.000 0.000 0.207 244 L C 0.098 177.022 176.870 0.090 0.000 1.078 244 L CA 1.204 56.100 54.840 0.094 0.000 0.749 244 L CB 0.148 42.318 42.059 0.185 0.000 0.901 244 L HN 0.125 nan 8.230 nan 0.000 0.433 245 R N -0.264 120.293 120.500 0.095 0.000 2.629 245 R HA 0.243 4.583 4.340 0.000 0.000 0.275 245 R C -1.993 174.350 176.300 0.072 0.000 1.719 245 R CA -1.568 54.588 56.100 0.094 0.000 1.472 245 R CB 0.638 31.024 30.300 0.143 0.000 1.237 245 R HN 0.120 nan 8.270 nan 0.000 0.589 246 P HA -0.122 nan 4.420 nan 0.000 0.229 246 P C 0.519 177.842 177.300 0.039 0.000 1.160 246 P CA 0.901 64.023 63.100 0.036 0.000 0.777 246 P CB 0.402 32.116 31.700 0.024 0.000 0.814 247 D N 0.550 120.977 120.400 0.045 0.000 2.183 247 D HA -0.093 4.547 4.640 0.000 0.000 0.203 247 D C 0.940 177.272 176.300 0.053 0.000 0.969 247 D CA 0.299 54.326 54.000 0.045 0.000 0.842 247 D CB -0.835 39.991 40.800 0.044 0.000 0.957 247 D HN 0.216 nan 8.370 nan 0.000 0.484 248 L N 3.069 124.329 121.223 0.060 0.000 2.462 248 L HA 0.165 4.505 4.340 0.000 0.000 0.272 248 L C -1.833 175.061 176.870 0.040 0.000 1.166 248 L CA -1.488 53.388 54.840 0.060 0.000 0.880 248 L CB 0.070 42.174 42.059 0.075 0.000 1.142 248 L HN -0.040 nan 8.230 nan 0.000 0.473 249 P HA 0.150 nan 4.420 nan 0.000 0.271 249 P C -0.813 176.462 177.300 -0.041 0.000 1.218 249 P CA -0.192 62.911 63.100 0.005 0.000 0.780 249 P CB 1.569 33.289 31.700 0.032 0.000 0.901 250 V N 2.825 122.724 119.914 -0.026 0.000 2.823 250 V HA 0.422 4.542 4.120 0.000 0.000 0.312 250 V C 0.060 176.134 176.094 -0.033 0.000 1.072 250 V CA -0.743 61.538 62.300 -0.032 0.000 0.937 250 V CB 2.480 34.297 31.823 -0.008 0.000 1.013 250 V HN 0.303 nan 8.190 nan 0.000 0.430 251 V N 3.976 123.865 119.914 -0.040 0.000 2.638 251 V HA 0.526 4.646 4.120 0.000 0.000 0.306 251 V C -0.739 175.343 176.094 -0.019 0.000 1.052 251 V CA -0.543 61.739 62.300 -0.029 0.000 0.885 251 V CB 2.296 34.094 31.823 -0.042 0.000 0.999 251 V HN 0.600 nan 8.190 nan 0.000 0.424 252 V N 5.612 125.520 119.914 -0.011 0.000 2.350 252 V HA 0.373 4.493 4.120 0.000 0.000 0.285 252 V C -0.147 175.945 176.094 -0.004 0.000 1.014 252 V CA -0.649 61.647 62.300 -0.007 0.000 0.831 252 V CB 1.884 33.704 31.823 -0.006 0.000 1.000 252 V HN 0.617 nan 8.190 nan 0.000 0.433 253 V N 8.102 128.014 119.914 -0.004 0.000 2.427 253 V HA 0.255 4.375 4.120 0.000 0.000 0.268 253 V C -2.193 173.902 176.094 0.002 0.000 1.046 253 V CA -1.632 60.667 62.300 -0.002 0.000 0.970 253 V CB 1.090 32.909 31.823 -0.006 0.000 1.001 253 V HN 0.697 nan 8.190 nan 0.000 0.476 254 P HA 0.333 nan 4.420 nan 0.000 0.280 254 P C 0.841 178.146 177.300 0.009 0.000 1.244 254 P CA 0.624 63.728 63.100 0.006 0.000 0.784 254 P CB 1.040 32.743 31.700 0.006 0.000 0.913 255 G N 1.519 110.326 108.800 0.012 0.000 2.153 255 G HA2 -0.040 3.920 3.960 0.000 0.000 0.252 255 G HA3 -0.040 3.920 3.960 0.000 0.000 0.252 255 G C 0.137 175.049 174.900 0.021 0.000 0.994 255 G CA 0.058 45.168 45.100 0.016 0.000 0.698 255 G HN 0.850 nan 8.290 nan 0.000 0.521 256 A N -0.044 122.789 122.820 0.021 0.000 2.393 256 A HA 0.741 5.061 4.320 0.000 0.000 0.306 256 A C 0.187 177.791 177.584 0.034 0.000 1.050 256 A CA 0.244 52.297 52.037 0.026 0.000 0.724 256 A CB 1.398 20.403 19.000 0.008 0.000 1.248 256 A HN 0.514 nan 8.150 nan 0.000 0.424 257 D N 0.631 121.067 120.400 0.061 0.000 2.446 257 D HA 0.074 4.714 4.640 0.000 0.000 0.288 257 D C 1.063 177.383 176.300 0.033 0.000 1.195 257 D CA 0.191 54.234 54.000 0.070 0.000 1.095 257 D CB -0.412 40.468 40.800 0.133 0.000 1.153 257 D HN 0.601 nan 8.370 nan 0.000 0.568 258 H N -1.409 117.568 119.070 -0.154 0.000 2.422 258 H HA -0.140 4.416 4.556 0.000 0.000 0.298 258 H C 0.098 175.211 175.328 -0.359 0.000 1.098 258 H CA 1.288 57.148 56.048 -0.313 0.000 1.315 258 H CB -0.499 28.954 29.762 -0.515 0.000 1.382 258 H HN 0.305 nan 8.280 nan 0.000 0.523 259 Y N 0.507 120.785 120.300 -0.036 0.000 2.930 259 Y HA 0.148 4.698 4.550 0.000 0.000 0.386 259 Y C 1.605 177.356 175.900 -0.248 0.000 1.185 259 Y CA -0.275 57.698 58.100 -0.212 0.000 1.922 259 Y CB -0.509 37.870 38.460 -0.135 0.000 2.006 259 Y HN -0.002 nan 8.280 nan 0.000 0.431 260 V N 0.970 120.743 119.914 -0.235 0.000 2.220 260 V HA -0.445 3.675 4.120 0.000 0.000 0.250 260 V C 2.008 178.016 176.094 -0.143 0.000 1.056 260 V CA 2.673 64.883 62.300 -0.150 0.000 1.016 260 V CB -0.674 31.072 31.823 -0.128 0.000 0.639 260 V HN 0.770 nan 8.190 nan 0.000 0.446 261 N N 0.402 118.969 118.700 -0.222 0.000 2.272 261 N HA -0.220 4.520 4.740 0.000 0.000 0.185 261 N C 1.569 177.007 175.510 -0.121 0.000 1.014 261 N CA 1.901 54.873 53.050 -0.131 0.000 0.870 261 N CB -0.355 38.073 38.487 -0.098 0.000 0.975 261 N HN 0.655 nan 8.380 nan 0.000 0.433 262 E N -0.296 119.813 120.200 -0.152 0.000 2.140 262 E HA 0.051 4.401 4.350 0.000 0.000 0.191 262 E C 1.670 178.235 176.600 -0.058 0.000 0.973 262 E CA 0.429 56.761 56.400 -0.113 0.000 0.829 262 E CB 0.274 29.892 29.700 -0.138 0.000 0.781 262 E HN 0.194 nan 8.360 nan 0.000 0.466 263 V N 0.412 120.309 119.914 -0.029 0.000 2.535 263 V HA -0.045 4.075 4.120 0.000 0.000 0.246 263 V C 0.885 176.975 176.094 -0.007 0.000 1.045 263 V CA 1.086 63.386 62.300 -0.001 0.000 1.058 263 V CB 0.382 32.226 31.823 0.036 0.000 0.689 263 V HN 0.007 nan 8.190 nan 0.000 0.461 264 S N 0.842 116.533 115.700 -0.016 0.000 2.078 264 S HA 0.278 4.748 4.470 0.000 0.000 0.168 264 S C -1.574 173.021 174.600 -0.009 0.000 1.542 264 S CA -0.769 57.426 58.200 -0.008 0.000 1.223 264 S CB 1.104 64.301 63.200 -0.005 0.000 1.152 264 S HN 0.384 nan 8.310 nan 0.000 0.452 265 P HA -0.157 nan 4.420 nan 0.000 0.215 265 P C 1.069 178.380 177.300 0.018 0.000 1.153 265 P CA 1.357 64.459 63.100 0.003 0.000 0.853 265 P CB 0.356 32.055 31.700 -0.002 0.000 0.788 266 E N 0.260 120.470 120.200 0.017 0.000 2.015 266 E HA -0.081 4.269 4.350 0.000 0.000 0.191 266 E C 2.407 179.022 176.600 0.024 0.000 0.991 266 E CA 0.830 57.243 56.400 0.023 0.000 0.802 266 E CB -1.066 28.646 29.700 0.020 0.000 0.759 266 E HN 0.338 nan 8.360 nan 0.000 0.447 267 I N 1.298 121.878 120.570 0.017 0.000 2.248 267 I HA -0.282 3.888 4.170 0.000 0.000 0.248 267 I C 2.267 178.394 176.117 0.018 0.000 1.107 267 I CA 1.415 62.725 61.300 0.016 0.000 1.373 267 I CB -0.529 37.477 38.000 0.009 0.000 1.055 267 I HN 0.086 nan 8.210 nan 0.000 0.418 268 T N 1.137 115.702 114.554 0.017 0.000 2.777 268 T HA -0.155 4.195 4.350 0.000 0.000 0.266 268 T C 1.844 176.570 174.700 0.043 0.000 1.040 268 T CA 1.215 63.329 62.100 0.023 0.000 1.141 268 T CB -0.296 68.584 68.868 0.021 0.000 0.868 268 T HN 0.189 nan 8.240 nan 0.000 0.444 269 L N 1.274 122.529 121.223 0.052 0.000 2.017 269 L HA 0.042 4.382 4.340 0.000 0.000 0.208 269 L C 2.240 179.146 176.870 0.059 0.000 1.073 269 L CA 1.841 56.721 54.840 0.067 0.000 0.745 269 L CB -0.602 41.498 42.059 0.068 0.000 0.894 269 L HN -0.086 nan 8.230 nan 0.000 0.432 270 K N 0.004 120.434 120.400 0.049 0.000 2.063 270 K HA -0.082 4.238 4.320 0.000 0.000 0.208 270 K C 2.056 178.687 176.600 0.052 0.000 1.048 270 K CA 1.456 57.772 56.287 0.049 0.000 0.928 270 K CB -0.610 31.913 32.500 0.038 0.000 0.713 270 K HN 0.498 nan 8.250 nan 0.000 0.442 271 A N 0.974 123.818 122.820 0.041 0.000 1.933 271 A HA -0.115 4.205 4.320 0.000 0.000 0.218 271 A C 2.277 179.896 177.584 0.058 0.000 1.175 271 A CA 1.288 53.346 52.037 0.034 0.000 0.628 271 A CB -0.458 18.544 19.000 0.004 0.000 0.814 271 A HN 0.281 nan 8.150 nan 0.000 0.444 272 I N 0.289 120.895 120.570 0.060 0.000 2.315 272 I HA -0.206 3.964 4.170 0.000 0.000 0.248 272 I C 2.777 178.962 176.117 0.113 0.000 1.117 272 I CA 1.796 63.147 61.300 0.085 0.000 1.404 272 I CB -0.619 37.408 38.000 0.047 0.000 1.071 272 I HN 0.547 nan 8.210 nan 0.000 0.419 273 T N -1.956 112.651 114.554 0.087 0.000 2.904 273 T HA -0.055 4.295 4.350 0.000 0.000 0.267 273 T C 1.678 176.437 174.700 0.099 0.000 1.059 273 T CA 0.834 62.986 62.100 0.088 0.000 1.137 273 T CB -0.401 68.519 68.868 0.086 0.000 0.879 273 T HN 0.185 nan 8.240 nan 0.000 0.467 274 N N 0.466 119.231 118.700 0.108 0.000 2.364 274 N HA 0.053 4.793 4.740 0.000 0.000 0.183 274 N C 1.220 176.829 175.510 0.165 0.000 1.022 274 N CA 0.730 53.846 53.050 0.110 0.000 0.883 274 N CB -0.361 38.182 38.487 0.093 0.000 0.965 274 N HN 0.591 nan 8.380 nan 0.000 0.438 275 F N 1.601 121.549 119.950 -0.003 0.000 2.138 275 F HA 0.053 4.580 4.527 0.000 0.000 0.283 275 F C 2.233 178.025 175.800 -0.013 0.000 1.100 275 F CA 0.477 58.469 58.000 -0.013 0.000 1.189 275 F CB -0.111 38.870 39.000 -0.031 0.000 1.060 275 F HN -0.122 nan 8.300 nan 0.000 0.492 276 I N -1.410 119.073 120.570 -0.146 0.000 2.493 276 I HA -0.160 4.010 4.170 0.000 0.000 0.254 276 I C 0.701 176.764 176.117 -0.090 0.000 1.160 276 I CA 1.440 62.587 61.300 -0.256 0.000 1.445 276 I CB -0.669 37.229 38.000 -0.171 0.000 1.086 276 I HN 0.115 nan 8.210 nan 0.000 0.433 277 D N 2.175 122.575 120.400 -0.000 0.000 2.339 277 D HA 0.308 4.948 4.640 0.000 0.000 0.217 277 D C 1.276 177.582 176.300 0.011 0.000 1.050 277 D CA 0.319 54.341 54.000 0.037 0.000 0.856 277 D CB 0.373 41.218 40.800 0.075 0.000 0.922 277 D HN 0.474 nan 8.370 nan 0.000 0.518 278 A N 0.000 122.811 122.820 -0.015 0.000 2.254 278 A HA 0.000 4.320 4.320 0.000 0.000 0.244 278 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 278 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 278 A HN 0.000 nan 8.150 nan 0.000 0.486