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 1iuc_1_A DATA FIRST_RESID 1 DATA SEQUENCE PTEFLYTSKI AAISWAATGG RQQRVYFQDL NGKIREAQRG GDNPWTGGSS DATA SEQUENCE QNVIGEAKLF SPLAAVTWKS AQGIQIRVYC VNKDNILSEF VYDGSKWITG DATA SEQUENCE QLGSVGVKVG SNSKLAALQW GGSESAPPNI RVYYQKSNGS GSSIHEYVWS DATA SEQUENCE GKWTAGASFG STVPGTGIGA TAIGPGRLRI YYQATDNKIR EHCWDSNSWY DATA SEQUENCE VGGFSASASA GVSIAAISWG STPNIRVYWQ KGREELYEAA YGGSWNTPGQ DATA SEQUENCE IKDASRPTPS LPDTFIAANS SGNIDISVFF QASGVSLQQW QWISGKGWSI DATA SEQUENCE GAVVPTGTPA GW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.117 177.300 -0.306 0.000 1.155 1 P CA 0.000 62.813 63.100 -0.478 0.000 0.800 1 P CB 0.000 31.290 31.700 -0.683 0.000 0.726 2 T N -3.690 110.749 114.554 -0.191 0.000 2.716 2 T HA 0.530 4.881 4.350 0.000 0.000 0.286 2 T C 0.084 174.769 174.700 -0.025 0.000 1.052 2 T CA -0.572 61.477 62.100 -0.085 0.000 1.024 2 T CB 1.820 70.666 68.868 -0.037 0.000 1.349 2 T HN 0.430 nan 8.240 nan 0.000 0.525 3 E N -0.379 119.847 120.200 0.044 0.000 2.465 3 E HA 0.233 4.583 4.350 0.000 0.000 0.195 3 E C -0.609 176.117 176.600 0.211 0.000 1.028 3 E CA -0.420 56.036 56.400 0.093 0.000 0.899 3 E CB 0.208 29.957 29.700 0.082 0.000 1.032 3 E HN 0.395 nan 8.360 nan 0.000 0.468 4 F N 2.241 122.193 119.950 0.002 0.000 2.472 4 F HA 0.160 4.687 4.527 0.000 0.000 0.364 4 F C -0.005 175.825 175.800 0.050 0.000 1.090 4 F CA -1.717 56.290 58.000 0.011 0.000 1.188 4 F CB 0.281 39.183 39.000 -0.163 0.000 1.105 4 F HN -0.071 nan 8.300 nan 0.000 0.536 5 L N 8.725 130.114 121.223 0.275 0.000 2.410 5 L HA 0.130 4.470 4.340 0.000 0.000 0.273 5 L C -1.005 175.798 176.870 -0.112 0.000 1.144 5 L CA -0.209 54.655 54.840 0.039 0.000 0.863 5 L CB -0.087 41.952 42.059 -0.034 0.000 1.140 5 L HN 0.528 nan 8.230 nan 0.000 0.463 6 Y N 5.554 125.784 120.300 -0.117 0.000 2.544 6 Y HA 0.259 4.809 4.550 0.000 0.000 0.330 6 Y C 1.206 177.170 175.900 0.106 0.000 1.136 6 Y CA 0.342 58.380 58.100 -0.103 0.000 1.417 6 Y CB 0.037 38.481 38.460 -0.025 0.000 1.229 6 Y HN 0.953 nan 8.280 nan 0.000 0.532 7 T N 1.155 115.446 114.554 -0.438 0.000 4.886 7 T HA -0.227 4.124 4.350 0.000 0.000 0.295 7 T C 0.023 174.895 174.700 0.287 0.000 1.495 7 T CA 0.604 62.608 62.100 -0.160 0.000 2.670 7 T CB -2.281 66.430 68.868 -0.262 0.000 1.686 7 T HN 1.025 nan 8.240 nan 0.000 0.981 8 S N 0.436 116.212 115.700 0.126 0.000 2.576 8 S HA 0.546 5.016 4.470 0.000 0.000 0.276 8 S C 0.382 175.153 174.600 0.285 0.000 1.339 8 S CA -0.432 57.879 58.200 0.185 0.000 1.039 8 S CB 0.717 64.056 63.200 0.232 0.000 0.902 8 S HN 0.595 nan 8.310 nan 0.000 0.516 9 K N 2.307 122.792 120.400 0.142 0.000 2.102 9 K HA 0.619 4.939 4.320 0.000 0.000 0.244 9 K C -0.510 176.235 176.600 0.242 0.000 1.021 9 K CA -0.103 56.220 56.287 0.060 0.000 0.913 9 K CB 0.539 32.951 32.500 -0.147 0.000 1.062 9 K HN 0.612 nan 8.250 nan 0.000 0.485 10 I N 0.410 121.134 120.570 0.257 0.000 2.730 10 I HA 0.596 4.766 4.170 0.000 0.000 0.298 10 I C -1.035 175.222 176.117 0.235 0.000 1.089 10 I CA -1.217 60.241 61.300 0.265 0.000 1.041 10 I CB 2.354 40.527 38.000 0.289 0.000 1.235 10 I HN 0.534 nan 8.210 nan 0.000 0.423 11 A N 3.743 126.696 122.820 0.222 0.000 2.422 11 A HA 0.976 5.297 4.320 0.000 0.000 0.302 11 A C -1.176 176.554 177.584 0.244 0.000 1.041 11 A CA -0.514 51.686 52.037 0.272 0.000 0.708 11 A CB 1.844 21.026 19.000 0.304 0.000 1.257 11 A HN 0.901 nan 8.150 nan 0.000 0.414 12 A N 1.621 124.600 122.820 0.265 0.000 2.515 12 A HA 0.877 5.197 4.320 0.000 0.000 0.298 12 A C -0.617 177.176 177.584 0.349 0.000 1.059 12 A CA -0.319 51.842 52.037 0.206 0.000 0.698 12 A CB 0.932 19.989 19.000 0.094 0.000 1.289 12 A HN 1.919 nan 8.150 nan 0.000 0.404 13 I N -1.410 119.378 120.570 0.364 0.000 3.191 13 I HA 0.946 5.116 4.170 0.000 0.000 0.313 13 I C -0.485 175.853 176.117 0.368 0.000 1.193 13 I CA -0.814 60.735 61.300 0.416 0.000 0.968 13 I CB 2.443 40.742 38.000 0.498 0.000 1.262 13 I HN 0.970 nan 8.210 nan 0.000 0.456 14 S N 1.038 116.972 115.700 0.390 0.000 2.565 14 S HA 0.747 5.217 4.470 0.000 0.000 0.274 14 S C -1.864 172.957 174.600 0.368 0.000 1.144 14 S CA -0.769 57.553 58.200 0.203 0.000 0.849 14 S CB 1.022 64.285 63.200 0.107 0.000 1.103 14 S HN 1.282 nan 8.310 nan 0.000 0.455 15 W N 0.334 121.699 121.300 0.107 0.000 3.167 15 W HA 0.876 5.537 4.660 0.001 0.000 0.324 15 W C -0.768 175.790 176.519 0.065 0.000 1.230 15 W CA -0.959 56.445 57.345 0.099 0.000 1.184 15 W CB 0.877 30.396 29.460 0.099 0.000 1.414 15 W HN 0.975 nan 8.180 nan 0.000 0.551 16 A N 1.997 124.949 122.820 0.220 0.000 2.401 16 A HA 0.815 5.135 4.320 0.000 0.000 0.259 16 A C -0.283 177.416 177.584 0.192 0.000 1.103 16 A CA 0.088 52.187 52.037 0.103 0.000 0.789 16 A CB 0.029 19.094 19.000 0.108 0.000 1.035 16 A HN 1.600 nan 8.150 nan 0.000 0.491 17 A N 1.875 124.745 122.820 0.083 0.000 2.498 17 A HA 0.755 5.075 4.320 0.000 0.000 0.298 17 A C 0.210 177.832 177.584 0.064 0.000 1.075 17 A CA -0.066 52.056 52.037 0.141 0.000 0.714 17 A CB 0.606 19.703 19.000 0.163 0.000 1.299 17 A HN 1.600 nan 8.150 nan 0.000 0.407 18 T N -0.339 114.258 114.554 0.073 0.000 2.867 18 T HA 0.446 4.796 4.350 0.000 0.000 0.297 18 T C 1.200 175.912 174.700 0.020 0.000 0.989 18 T CA 0.748 62.873 62.100 0.041 0.000 1.159 18 T CB 0.628 69.522 68.868 0.044 0.000 0.928 18 T HN 2.526 nan 8.240 nan 0.000 0.538 19 G N 1.377 110.176 108.800 -0.000 0.000 2.176 19 G HA2 0.355 4.315 3.960 0.000 0.000 0.232 19 G HA3 0.355 4.315 3.960 0.000 0.000 0.232 19 G C 0.589 175.462 174.900 -0.045 0.000 0.986 19 G CA -0.078 45.011 45.100 -0.018 0.000 0.643 19 G HN 2.487 nan 8.290 nan 0.000 0.522 20 G N -1.298 107.471 108.800 -0.052 0.000 2.402 20 G HA2 0.423 4.383 3.960 0.000 0.000 0.666 20 G HA3 0.423 4.383 3.960 0.000 0.000 0.666 20 G C -0.375 174.442 174.900 -0.139 0.000 1.402 20 G CA 0.266 45.311 45.100 -0.092 0.000 0.920 20 G HN 1.036 nan 8.290 nan 0.000 0.651 21 R N 0.817 121.218 120.500 -0.164 0.000 2.522 21 R HA 0.244 4.584 4.340 0.000 0.000 0.284 21 R C -0.382 175.692 176.300 -0.376 0.000 1.032 21 R CA 0.174 56.136 56.100 -0.230 0.000 1.049 21 R CB 0.308 30.504 30.300 -0.175 0.000 0.956 21 R HN 0.453 nan 8.270 nan 0.000 0.422 22 Q N 3.417 122.836 119.800 -0.634 0.000 2.293 22 Q HA 0.252 4.592 4.340 0.000 0.000 0.261 22 Q C -0.862 174.613 176.000 -0.875 0.000 0.960 22 Q CA -0.351 54.908 55.803 -0.905 0.000 0.882 22 Q CB 2.267 30.083 28.738 -1.538 0.000 1.275 22 Q HN 0.641 nan 8.270 nan 0.000 0.445 23 Q N 1.738 121.201 119.800 -0.561 0.000 2.397 23 Q HA 0.631 4.971 4.340 0.000 0.000 0.275 23 Q C -0.650 175.306 176.000 -0.073 0.000 1.090 23 Q CA -0.990 54.672 55.803 -0.235 0.000 0.809 23 Q CB 2.442 31.143 28.738 -0.061 0.000 1.362 23 Q HN 0.194 nan 8.270 nan 0.000 0.431 24 R N 0.931 121.490 120.500 0.099 0.000 2.621 24 R HA 0.650 4.990 4.340 0.000 0.000 0.284 24 R C -1.349 174.870 176.300 -0.134 0.000 0.998 24 R CA -0.687 55.432 56.100 0.031 0.000 0.895 24 R CB 2.073 32.458 30.300 0.142 0.000 1.195 24 R HN 0.429 nan 8.270 nan 0.000 0.450 25 V N 3.262 122.929 119.914 -0.413 0.000 2.656 25 V HA 0.533 4.653 4.120 0.000 0.000 0.307 25 V C -1.178 174.486 176.094 -0.718 0.000 1.051 25 V CA -0.926 61.046 62.300 -0.546 0.000 0.893 25 V CB 2.008 33.381 31.823 -0.749 0.000 0.999 25 V HN 0.578 nan 8.190 nan 0.000 0.426 26 Y N 4.667 124.932 120.300 -0.059 0.000 2.393 26 Y HA 0.816 5.366 4.550 0.000 0.000 0.341 26 Y C -0.220 175.684 175.900 0.007 0.000 0.988 26 Y CA -0.799 57.242 58.100 -0.098 0.000 1.078 26 Y CB 1.898 40.310 38.460 -0.080 0.000 1.203 26 Y HN 0.710 nan 8.280 nan 0.000 0.453 27 F N -0.787 119.131 119.950 -0.053 0.000 2.711 27 F HA 0.622 5.149 4.527 0.000 0.000 0.313 27 F C -1.428 174.374 175.800 0.004 0.000 1.141 27 F CA -1.423 56.567 58.000 -0.017 0.000 0.941 27 F CB 1.780 40.648 39.000 -0.219 0.000 1.349 27 F HN 0.377 nan 8.300 nan 0.000 0.464 28 Q N 1.478 121.435 119.800 0.261 0.000 2.245 28 Q HA 0.399 4.739 4.340 0.000 0.000 0.256 28 Q C -1.306 174.829 176.000 0.224 0.000 0.942 28 Q CA -0.833 55.019 55.803 0.083 0.000 0.896 28 Q CB 1.663 30.420 28.738 0.031 0.000 1.272 28 Q HN 0.772 nan 8.270 nan 0.000 0.442 29 D N 1.638 122.071 120.400 0.055 0.000 2.478 29 D HA 0.088 4.728 4.640 0.000 0.000 0.263 29 D C 0.915 177.233 176.300 0.030 0.000 1.153 29 D CA -0.497 53.570 54.000 0.113 0.000 1.038 29 D CB 0.507 41.332 40.800 0.042 0.000 1.120 29 D HN 0.627 nan 8.370 nan 0.000 0.564 30 L N -0.634 120.613 121.223 0.039 0.000 2.261 30 L HA -0.138 4.202 4.340 0.000 0.000 0.216 30 L C 1.232 178.082 176.870 -0.032 0.000 1.114 30 L CA 1.234 56.073 54.840 -0.001 0.000 0.777 30 L CB -0.824 41.250 42.059 0.025 0.000 0.910 30 L HN 0.416 nan 8.230 nan 0.000 0.440 31 N N -0.742 117.937 118.700 -0.034 0.000 2.336 31 N HA 0.105 4.845 4.740 0.000 0.000 0.189 31 N C 1.201 176.672 175.510 -0.065 0.000 1.113 31 N CA 0.533 53.557 53.050 -0.043 0.000 0.858 31 N CB 0.734 39.199 38.487 -0.036 0.000 0.970 31 N HN 0.345 nan 8.380 nan 0.000 0.471 32 G N 0.585 109.330 108.800 -0.091 0.000 2.175 32 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 32 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 32 G C 0.052 174.893 174.900 -0.099 0.000 0.982 32 G CA -0.150 44.889 45.100 -0.102 0.000 0.641 32 G HN 0.132 nan 8.290 nan 0.000 0.527 33 K N 0.488 120.819 120.400 -0.115 0.000 2.270 33 K HA 0.643 4.963 4.320 0.000 0.000 0.276 33 K C 0.695 177.162 176.600 -0.222 0.000 1.023 33 K CA -0.266 55.920 56.287 -0.169 0.000 0.955 33 K CB 0.604 32.999 32.500 -0.174 0.000 0.975 33 K HN 0.301 nan 8.250 nan 0.000 0.471 34 I N 4.420 124.816 120.570 -0.289 0.000 2.325 34 I HA 0.258 4.428 4.170 0.000 0.000 0.291 34 I C 0.492 176.324 176.117 -0.475 0.000 1.019 34 I CA -0.412 60.687 61.300 -0.336 0.000 1.302 34 I CB 0.932 38.765 38.000 -0.278 0.000 1.401 34 I HN 0.335 nan 8.210 nan 0.000 0.485 35 R N 4.737 124.827 120.500 -0.683 0.000 2.758 35 R HA 0.556 4.896 4.340 0.000 0.000 0.265 35 R C -0.569 175.302 176.300 -0.715 0.000 1.016 35 R CA -0.865 54.780 56.100 -0.758 0.000 1.040 35 R CB 2.033 31.753 30.300 -0.967 0.000 1.152 35 R HN 0.552 nan 8.270 nan 0.000 0.503 36 E N 0.495 120.402 120.200 -0.489 0.000 2.238 36 E HA 0.558 4.908 4.350 0.000 0.000 0.267 36 E C -1.718 174.745 176.600 -0.228 0.000 0.887 36 E CA -0.710 55.438 56.400 -0.421 0.000 0.769 36 E CB 2.005 31.550 29.700 -0.258 0.000 1.187 36 E HN 0.667 nan 8.360 nan 0.000 0.416 37 A N 3.380 126.097 122.820 -0.172 0.000 2.374 37 A HA 0.625 4.945 4.320 0.000 0.000 0.317 37 A C -1.274 176.407 177.584 0.162 0.000 1.094 37 A CA -0.701 51.354 52.037 0.031 0.000 0.765 37 A CB 1.638 20.626 19.000 -0.019 0.000 1.268 37 A HN 0.589 nan 8.150 nan 0.000 0.438 38 Q N 0.189 120.149 119.800 0.267 0.000 2.413 38 Q HA 0.778 5.118 4.340 0.000 0.000 0.276 38 Q C -0.624 175.355 176.000 -0.034 0.000 1.099 38 Q CA -0.493 55.399 55.803 0.148 0.000 0.814 38 Q CB 2.448 31.203 28.738 0.027 0.000 1.379 38 Q HN 0.681 nan 8.270 nan 0.000 0.436 39 R N -0.064 120.181 120.500 -0.424 0.000 2.548 39 R HA 0.748 5.088 4.340 0.000 0.000 0.280 39 R C -1.244 174.746 176.300 -0.517 0.000 1.061 39 R CA -0.562 55.086 56.100 -0.754 0.000 0.915 39 R CB 1.563 30.812 30.300 -1.752 0.000 1.210 39 R HN 0.844 nan 8.270 nan 0.000 0.442 40 G N 1.662 110.231 108.800 -0.386 0.000 2.487 40 G HA2 0.520 4.480 3.960 0.000 0.000 0.314 40 G HA3 0.520 4.480 3.960 0.000 0.000 0.314 40 G C 0.345 175.087 174.900 -0.263 0.000 1.267 40 G CA 0.089 45.014 45.100 -0.292 0.000 0.937 40 G HN 0.945 nan 8.290 nan 0.000 0.481 41 G N 2.729 111.379 108.800 -0.249 0.000 2.611 41 G HA2 -0.314 3.646 3.960 0.000 0.000 0.301 41 G HA3 -0.314 3.646 3.960 0.000 0.000 0.301 41 G C 0.577 175.348 174.900 -0.215 0.000 1.233 41 G CA 0.578 45.561 45.100 -0.196 0.000 0.993 41 G HN 0.582 nan 8.290 nan 0.000 0.553 42 D N 1.849 122.149 120.400 -0.167 0.000 2.369 42 D HA 0.103 4.743 4.640 0.000 0.000 0.211 42 D C 0.876 177.082 176.300 -0.156 0.000 1.077 42 D CA -0.168 53.738 54.000 -0.157 0.000 0.842 42 D CB -0.148 40.587 40.800 -0.109 0.000 0.947 42 D HN 0.312 nan 8.370 nan 0.000 0.509 43 N N 2.816 121.414 118.700 -0.169 0.000 2.381 43 N HA 0.074 4.814 4.740 0.000 0.000 0.241 43 N C -2.145 173.260 175.510 -0.174 0.000 1.279 43 N CA -0.541 52.424 53.050 -0.141 0.000 0.896 43 N CB 0.295 38.705 38.487 -0.129 0.000 1.118 43 N HN 0.064 nan 8.380 nan 0.000 0.438 44 P HA 0.012 nan 4.420 nan 0.000 0.269 44 P C -0.319 176.951 177.300 -0.050 0.000 1.215 44 P CA -0.088 62.986 63.100 -0.043 0.000 0.780 44 P CB 0.464 32.172 31.700 0.013 0.000 0.898 45 W N 1.164 122.438 121.300 -0.043 0.000 2.148 45 W HA 0.209 4.869 4.660 0.000 0.000 0.347 45 W C 1.270 177.761 176.519 -0.047 0.000 1.288 45 W CA 0.698 58.016 57.345 -0.047 0.000 1.252 45 W CB 0.101 29.531 29.460 -0.050 0.000 1.156 45 W HN 0.376 nan 8.180 nan 0.000 0.580 46 T N -0.234 114.456 114.554 0.228 0.000 2.864 46 T HA 0.838 5.188 4.350 0.000 0.000 0.289 46 T C 0.397 175.168 174.700 0.118 0.000 1.082 46 T CA -0.207 61.963 62.100 0.118 0.000 1.009 46 T CB 1.423 70.321 68.868 0.050 0.000 1.234 46 T HN 1.388 nan 8.240 nan 0.000 0.526 47 G N 0.089 108.926 108.800 0.061 0.000 2.542 47 G HA2 0.278 4.238 3.960 0.000 0.000 0.235 47 G HA3 0.278 4.238 3.960 0.000 0.000 0.235 47 G C 0.923 175.843 174.900 0.035 0.000 1.286 47 G CA 0.945 46.065 45.100 0.034 0.000 0.904 47 G HN 2.605 nan 8.290 nan 0.000 0.577 48 G N -1.984 106.833 108.800 0.028 0.000 2.189 48 G HA2 0.125 4.085 3.960 0.000 0.000 0.267 48 G HA3 0.125 4.085 3.960 0.000 0.000 0.267 48 G C 1.055 176.008 174.900 0.088 0.000 0.975 48 G CA 1.984 47.163 45.100 0.132 0.000 0.644 48 G HN 2.611 nan 8.290 nan 0.000 0.537 49 S N -0.774 114.929 115.700 0.005 0.000 2.758 49 S HA 0.709 5.179 4.470 0.000 0.000 0.292 49 S C 1.767 176.339 174.600 -0.047 0.000 1.131 49 S CA 0.803 59.000 58.200 -0.005 0.000 0.997 49 S CB 1.475 64.673 63.200 -0.003 0.000 1.111 49 S HN 1.403 nan 8.310 nan 0.000 0.552 50 S N -0.014 115.664 115.700 -0.036 0.000 2.500 50 S HA -0.098 4.373 4.470 0.000 0.000 0.239 50 S C 1.252 175.809 174.600 -0.071 0.000 0.989 50 S CA 0.481 58.647 58.200 -0.057 0.000 0.951 50 S CB -0.560 62.620 63.200 -0.033 0.000 0.759 50 S HN 0.684 nan 8.310 nan 0.000 0.523 51 Q N 1.239 121.005 119.800 -0.056 0.000 2.425 51 Q HA 0.220 4.560 4.340 0.000 0.000 0.204 51 Q C 0.276 176.231 176.000 -0.075 0.000 0.933 51 Q CA 0.311 56.083 55.803 -0.051 0.000 0.939 51 Q CB -0.294 28.428 28.738 -0.025 0.000 1.044 51 Q HN 0.635 nan 8.270 nan 0.000 0.513 52 N N 0.672 119.306 118.700 -0.110 0.000 2.380 52 N HA 0.105 4.845 4.740 0.000 0.000 0.255 52 N C -0.634 174.715 175.510 -0.268 0.000 1.158 52 N CA 0.022 52.979 53.050 -0.155 0.000 0.878 52 N CB 1.409 39.817 38.487 -0.133 0.000 1.138 52 N HN -0.057 nan 8.380 nan 0.000 0.509 53 V N 2.075 121.829 119.914 -0.266 0.000 2.530 53 V HA 0.146 4.266 4.120 0.000 0.000 0.282 53 V C 1.536 177.344 176.094 -0.477 0.000 1.048 53 V CA -0.188 61.901 62.300 -0.352 0.000 0.997 53 V CB 1.034 32.696 31.823 -0.268 0.000 0.987 53 V HN 0.255 nan 8.190 nan 0.000 0.477 54 I N 1.791 121.947 120.570 -0.689 0.000 4.082 54 I HA 0.778 4.949 4.170 0.000 0.000 0.337 54 I C 0.725 176.184 176.117 -1.097 0.000 1.352 54 I CA 0.407 61.099 61.300 -1.013 0.000 1.097 54 I CB 0.400 37.418 38.000 -1.636 0.000 1.048 54 I HN 0.666 nan 8.210 nan 0.000 0.393 55 G N 0.482 108.694 108.800 -0.980 0.000 2.317 55 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 55 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 55 G C -2.077 172.473 174.900 -0.583 0.000 1.287 55 G CA -0.596 43.755 45.100 -1.248 0.000 0.850 55 G HN 0.228 nan 8.290 nan 0.000 0.515 56 E N -1.105 118.957 120.200 -0.230 0.000 2.383 56 E HA 0.741 5.091 4.350 0.000 0.000 0.275 56 E C -0.472 176.204 176.600 0.127 0.000 0.918 56 E CA -0.471 55.906 56.400 -0.039 0.000 0.764 56 E CB 2.252 31.931 29.700 -0.034 0.000 1.252 56 E HN 1.344 nan 8.360 nan 0.000 0.449 57 A N 2.198 125.046 122.820 0.046 0.000 2.588 57 A HA 0.517 4.837 4.320 0.000 0.000 0.290 57 A C -1.262 176.322 177.584 0.000 0.000 1.136 57 A CA -0.846 51.218 52.037 0.044 0.000 0.681 57 A CB 1.018 20.050 19.000 0.053 0.000 1.282 57 A HN 0.662 nan 8.150 nan 0.000 0.421 58 K N 0.309 120.709 120.400 -0.000 0.000 2.336 58 K HA 0.445 4.765 4.320 0.000 0.000 0.262 58 K C -0.757 175.832 176.600 -0.018 0.000 0.992 58 K CA -0.274 56.014 56.287 0.003 0.000 0.927 58 K CB 0.158 32.670 32.500 0.021 0.000 0.956 58 K HN 0.472 nan 8.250 nan 0.000 0.495 59 L N 2.346 123.553 121.223 -0.026 0.000 2.456 59 L HA 0.088 4.428 4.340 0.000 0.000 0.272 59 L C -0.157 176.681 176.870 -0.053 0.000 1.189 59 L CA 0.090 54.818 54.840 -0.186 0.000 0.846 59 L CB -0.476 41.458 42.059 -0.208 0.000 1.111 59 L HN 0.822 nan 8.230 nan 0.000 0.475 60 F N 0.178 120.140 119.950 0.020 0.000 3.018 60 F HA -0.262 4.265 4.527 0.000 0.000 0.287 60 F C 1.042 176.826 175.800 -0.027 0.000 0.813 60 F CA 0.584 58.587 58.000 0.004 0.000 1.209 60 F CB -1.752 37.255 39.000 0.011 0.000 1.321 60 F HN 0.558 nan 8.300 nan 0.000 0.477 61 S N 2.373 118.107 115.700 0.057 0.000 2.562 61 S HA 0.392 4.862 4.470 0.000 0.000 0.281 61 S C -1.381 173.220 174.600 0.001 0.000 1.333 61 S CA -1.027 57.191 58.200 0.029 0.000 1.052 61 S CB 0.913 64.120 63.200 0.012 0.000 0.884 61 S HN 0.125 nan 8.310 nan 0.000 0.506 62 P HA 0.350 nan 4.420 nan 0.000 0.274 62 P C -0.992 176.324 177.300 0.028 0.000 1.246 62 P CA -0.410 62.671 63.100 -0.032 0.000 0.795 62 P CB 0.504 32.199 31.700 -0.009 0.000 1.006 63 L N 0.215 121.473 121.223 0.059 0.000 2.424 63 L HA 0.823 5.163 4.340 0.000 0.000 0.258 63 L C -0.410 176.566 176.870 0.178 0.000 0.995 63 L CA -0.867 54.042 54.840 0.115 0.000 0.821 63 L CB 2.277 44.409 42.059 0.121 0.000 1.383 63 L HN 0.474 nan 8.230 nan 0.000 0.410 64 A N 1.544 124.501 122.820 0.227 0.000 2.604 64 A HA 0.987 5.307 4.320 0.000 0.000 0.295 64 A C -1.696 176.082 177.584 0.324 0.000 1.067 64 A CA -0.097 52.123 52.037 0.305 0.000 0.683 64 A CB 2.057 21.263 19.000 0.344 0.000 1.281 64 A HN 0.921 nan 8.150 nan 0.000 0.407 65 A N -0.076 122.953 122.820 0.348 0.000 2.594 65 A HA 0.892 5.212 4.320 0.000 0.000 0.295 65 A C -0.723 177.089 177.584 0.380 0.000 1.071 65 A CA 0.008 52.224 52.037 0.299 0.000 0.685 65 A CB 1.175 20.296 19.000 0.202 0.000 1.285 65 A HN 2.403 nan 8.150 nan 0.000 0.405 66 V N -1.931 118.210 119.914 0.378 0.000 3.159 66 V HA 1.000 5.120 4.120 0.000 0.000 0.308 66 V C -0.489 175.830 176.094 0.376 0.000 1.190 66 V CA -0.090 62.465 62.300 0.424 0.000 1.037 66 V CB 1.321 33.442 31.823 0.496 0.000 1.060 66 V HN 1.701 nan 8.190 nan 0.000 0.437 67 T N 1.494 116.291 114.554 0.404 0.000 2.853 67 T HA 0.816 5.166 4.350 0.000 0.000 0.311 67 T C -2.075 172.849 174.700 0.372 0.000 1.307 67 T CA 0.097 62.330 62.100 0.223 0.000 1.019 67 T CB 1.748 70.684 68.868 0.114 0.000 1.264 67 T HN 1.959 nan 8.240 nan 0.000 0.497 68 W N 1.571 122.836 121.300 -0.058 0.000 2.989 68 W HA 0.725 5.385 4.660 0.000 0.000 0.344 68 W C -2.131 174.300 176.519 -0.146 0.000 1.233 68 W CA -1.102 56.210 57.345 -0.055 0.000 1.187 68 W CB 0.508 29.964 29.460 -0.006 0.000 1.443 68 W HN 0.660 nan 8.180 nan 0.000 0.573 69 K N 2.109 122.526 120.400 0.029 0.000 2.156 69 K HA 0.658 4.978 4.320 0.000 0.000 0.271 69 K C -0.108 176.523 176.600 0.052 0.000 0.995 69 K CA -0.615 55.605 56.287 -0.112 0.000 0.890 69 K CB 1.834 34.298 32.500 -0.059 0.000 1.073 69 K HN 0.590 nan 8.250 nan 0.000 0.454 70 S N 0.237 115.898 115.700 -0.066 0.000 2.811 70 S HA 0.528 4.998 4.470 0.000 0.000 0.311 70 S C 0.813 175.406 174.600 -0.013 0.000 1.152 70 S CA -0.494 57.729 58.200 0.038 0.000 0.864 70 S CB 1.353 64.574 63.200 0.035 0.000 1.226 70 S HN 0.530 nan 8.310 nan 0.000 0.541 71 A N -0.002 122.822 122.820 0.006 0.000 2.015 71 A HA 0.030 4.350 4.320 0.000 0.000 0.219 71 A C 1.825 179.384 177.584 -0.041 0.000 1.163 71 A CA 1.301 53.333 52.037 -0.009 0.000 0.646 71 A CB -0.974 18.029 19.000 0.003 0.000 0.806 71 A HN 0.749 nan 8.150 nan 0.000 0.448 72 Q N -0.912 118.847 119.800 -0.069 0.000 2.403 72 Q HA 0.419 4.759 4.340 0.000 0.000 0.203 72 Q C 0.902 176.818 176.000 -0.141 0.000 0.932 72 Q CA 0.667 56.408 55.803 -0.105 0.000 0.945 72 Q CB 0.272 28.932 28.738 -0.131 0.000 1.045 72 Q HN 0.813 nan 8.270 nan 0.000 0.511 73 G N -0.132 108.583 108.800 -0.141 0.000 2.342 73 G HA2 -0.139 3.821 3.960 0.000 0.000 0.220 73 G HA3 -0.139 3.821 3.960 0.000 0.000 0.220 73 G C -1.273 173.473 174.900 -0.256 0.000 1.243 73 G CA -1.042 43.962 45.100 -0.159 0.000 1.083 73 G HN 0.003 nan 8.290 nan 0.000 0.500 74 I N 1.996 122.403 120.570 -0.273 0.000 2.452 74 I HA 0.235 4.406 4.170 0.000 0.000 0.287 74 I C 0.396 176.236 176.117 -0.461 0.000 1.079 74 I CA 0.074 61.103 61.300 -0.451 0.000 1.387 74 I CB 0.839 38.513 38.000 -0.544 0.000 1.404 74 I HN 0.337 nan 8.210 nan 0.000 0.522 75 Q N 6.953 126.295 119.800 -0.762 0.000 2.257 75 Q HA 0.623 4.963 4.340 0.000 0.000 0.255 75 Q C -0.514 174.997 176.000 -0.814 0.000 0.920 75 Q CA -0.431 54.784 55.803 -0.981 0.000 0.927 75 Q CB 2.812 30.393 28.738 -1.929 0.000 1.229 75 Q HN 0.504 nan 8.270 nan 0.000 0.433 76 I N 2.225 122.488 120.570 -0.512 0.000 2.686 76 I HA 0.465 4.635 4.170 0.000 0.000 0.295 76 I C -0.362 175.663 176.117 -0.155 0.000 1.114 76 I CA -0.943 60.210 61.300 -0.244 0.000 1.038 76 I CB 1.990 39.930 38.000 -0.100 0.000 1.238 76 I HN 0.173 nan 8.210 nan 0.000 0.420 77 R N 4.646 125.137 120.500 -0.015 0.000 2.532 77 R HA 0.655 4.995 4.340 0.000 0.000 0.297 77 R C -1.432 174.735 176.300 -0.221 0.000 0.984 77 R CA -0.858 55.189 56.100 -0.087 0.000 0.884 77 R CB 2.373 32.708 30.300 0.059 0.000 1.182 77 R HN 0.316 nan 8.270 nan 0.000 0.442 78 V N 4.594 124.299 119.914 -0.348 0.000 2.448 78 V HA 0.440 4.560 4.120 0.000 0.000 0.295 78 V C -0.895 174.878 176.094 -0.535 0.000 1.025 78 V CA -0.822 61.274 62.300 -0.339 0.000 0.859 78 V CB 1.365 33.030 31.823 -0.263 0.000 0.988 78 V HN 0.548 nan 8.190 nan 0.000 0.431 79 Y N 3.677 123.984 120.300 0.012 0.000 2.361 79 Y HA 0.725 5.275 4.550 0.000 0.000 0.332 79 Y C 0.608 176.482 175.900 -0.043 0.000 1.101 79 Y CA -0.448 57.622 58.100 -0.051 0.000 1.137 79 Y CB 1.770 40.214 38.460 -0.028 0.000 1.207 79 Y HN 0.920 nan 8.280 nan 0.000 0.463 80 C N 0.040 119.350 119.300 0.016 0.000 3.266 80 C HA 0.909 5.369 4.460 0.000 0.000 0.369 80 C C -0.854 174.096 174.990 -0.067 0.000 1.580 80 C CA -1.025 57.992 59.018 -0.002 0.000 1.165 80 C CB 0.986 28.741 27.740 0.025 0.000 1.835 80 C HN 0.911 nan 8.230 nan 0.000 0.433 81 V N 0.518 120.399 119.914 -0.055 0.000 2.876 81 V HA 0.832 4.952 4.120 0.000 0.000 0.312 81 V C -0.553 175.505 176.094 -0.061 0.000 1.085 81 V CA -0.256 61.993 62.300 -0.085 0.000 0.945 81 V CB 1.533 33.314 31.823 -0.069 0.000 1.017 81 V HN 1.379 nan 8.190 nan 0.000 0.428 82 N N 2.462 121.116 118.700 -0.078 0.000 2.476 82 N HA 0.357 5.098 4.740 0.000 0.000 0.287 82 N C 0.444 175.935 175.510 -0.032 0.000 1.262 82 N CA -0.558 52.463 53.050 -0.048 0.000 0.980 82 N CB 0.201 38.652 38.487 -0.060 0.000 1.163 82 N HN 0.701 nan 8.380 nan 0.000 0.592 83 K N -1.204 119.184 120.400 -0.020 0.000 2.442 83 K HA -0.041 4.279 4.320 0.000 0.000 0.198 83 K C -0.281 176.309 176.600 -0.016 0.000 1.044 83 K CA 0.989 57.271 56.287 -0.009 0.000 0.948 83 K CB -0.112 32.386 32.500 -0.003 0.000 0.762 83 K HN 0.511 nan 8.250 nan 0.000 0.472 84 D N 0.486 120.867 120.400 -0.032 0.000 2.402 84 D HA 0.039 4.680 4.640 0.000 0.000 0.216 84 D C -0.337 175.933 176.300 -0.050 0.000 1.128 84 D CA 0.018 53.995 54.000 -0.038 0.000 0.833 84 D CB 0.386 41.160 40.800 -0.044 0.000 0.971 84 D HN 0.075 nan 8.370 nan 0.000 0.503 85 N N 0.898 119.567 118.700 -0.052 0.000 2.754 85 N HA -0.172 4.568 4.740 0.000 0.000 0.248 85 N C -0.437 175.007 175.510 -0.109 0.000 1.093 85 N CA 0.508 53.519 53.050 -0.064 0.000 0.699 85 N CB -1.415 37.045 38.487 -0.045 0.000 1.016 85 N HN 0.414 nan 8.380 nan 0.000 0.552 86 I N 1.106 121.600 120.570 -0.128 0.000 2.321 86 I HA 0.141 4.311 4.170 0.000 0.000 0.291 86 I C 0.750 176.732 176.117 -0.226 0.000 0.998 86 I CA -0.923 60.267 61.300 -0.182 0.000 1.227 86 I CB 1.108 39.011 38.000 -0.162 0.000 1.368 86 I HN -0.040 nan 8.210 nan 0.000 0.466 87 L N 7.345 128.380 121.223 -0.313 0.000 2.584 87 L HA 0.081 4.421 4.340 0.000 0.000 0.272 87 L C -0.040 176.629 176.870 -0.335 0.000 1.195 87 L CA 1.030 55.661 54.840 -0.349 0.000 0.920 87 L CB -0.043 41.691 42.059 -0.541 0.000 1.173 87 L HN 0.574 nan 8.230 nan 0.000 0.489 88 S N 4.399 119.929 115.700 -0.283 0.000 2.638 88 S HA 0.676 5.146 4.470 0.000 0.000 0.302 88 S C -0.883 173.480 174.600 -0.394 0.000 1.096 88 S CA -0.793 57.193 58.200 -0.357 0.000 0.953 88 S CB 2.052 65.016 63.200 -0.394 0.000 1.107 88 S HN 0.671 nan 8.310 nan 0.000 0.503 89 E N 0.716 120.596 120.200 -0.533 0.000 2.290 89 E HA 0.466 4.816 4.350 0.000 0.000 0.274 89 E C -1.841 174.383 176.600 -0.627 0.000 0.889 89 E CA -0.490 55.576 56.400 -0.556 0.000 0.760 89 E CB 1.019 30.534 29.700 -0.307 0.000 1.206 89 E HN 0.503 nan 8.360 nan 0.000 0.419 90 F N 2.466 122.302 119.950 -0.189 0.000 2.450 90 F HA 0.482 5.009 4.527 0.000 0.000 0.332 90 F C -0.161 175.672 175.800 0.055 0.000 1.093 90 F CA -0.865 57.121 58.000 -0.024 0.000 1.003 90 F CB 1.891 40.874 39.000 -0.028 0.000 1.151 90 F HN 0.154 nan 8.300 nan 0.000 0.474 91 V N 3.184 123.284 119.914 0.311 0.000 2.540 91 V HA 0.231 4.351 4.120 0.000 0.000 0.302 91 V C -1.358 174.679 176.094 -0.095 0.000 1.035 91 V CA -1.001 61.342 62.300 0.070 0.000 0.873 91 V CB 1.728 33.533 31.823 -0.030 0.000 0.992 91 V HN 0.556 nan 8.190 nan 0.000 0.428 92 Y N 4.357 124.282 120.300 -0.626 0.000 2.369 92 Y HA 0.424 4.974 4.550 0.000 0.000 0.337 92 Y C 0.825 176.347 175.900 -0.630 0.000 0.961 92 Y CA -1.441 56.012 58.100 -1.078 0.000 1.186 92 Y CB 1.269 38.726 38.460 -1.672 0.000 1.139 92 Y HN 0.849 nan 8.280 nan 0.000 0.494 93 D N 2.573 122.409 120.400 -0.940 0.000 2.319 93 D HA 0.213 4.853 4.640 0.000 0.000 0.230 93 D C 1.526 177.422 176.300 -0.673 0.000 1.094 93 D CA 0.636 54.249 54.000 -0.645 0.000 0.856 93 D CB 0.115 40.664 40.800 -0.418 0.000 0.915 93 D HN 0.850 nan 8.370 nan 0.000 0.517 94 G N -0.386 107.818 108.800 -0.993 0.000 2.238 94 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 94 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 94 G C 1.043 175.634 174.900 -0.514 0.000 0.996 94 G CA 0.529 45.297 45.100 -0.554 0.000 0.632 94 G HN 0.797 nan 8.290 nan 0.000 0.503 95 S N -0.949 114.286 115.700 -0.775 0.000 2.658 95 S HA 0.447 4.918 4.470 0.000 0.000 0.277 95 S C 0.371 174.740 174.600 -0.386 0.000 1.078 95 S CA 1.047 59.014 58.200 -0.389 0.000 1.124 95 S CB 0.569 63.638 63.200 -0.219 0.000 1.016 95 S HN 1.398 nan 8.310 nan 0.000 0.543 96 K N -0.624 119.374 120.400 -0.671 0.000 2.522 96 K HA 0.539 4.860 4.320 0.000 0.000 0.275 96 K C -2.052 174.318 176.600 -0.383 0.000 1.006 96 K CA -0.991 55.116 56.287 -0.300 0.000 0.890 96 K CB 0.658 33.094 32.500 -0.107 0.000 1.475 96 K HN 0.174 nan 8.250 nan 0.000 0.441 97 W N 2.583 123.910 121.300 0.045 0.000 2.338 97 W HA 0.483 5.143 4.660 0.001 0.000 0.307 97 W C 0.240 176.766 176.519 0.012 0.000 1.167 97 W CA -0.372 57.016 57.345 0.071 0.000 1.208 97 W CB 0.884 30.394 29.460 0.083 0.000 1.228 97 W HN 0.549 nan 8.180 nan 0.000 0.499 98 I N -0.999 119.726 120.570 0.258 0.000 3.466 98 I HA 0.707 4.877 4.170 0.000 0.000 0.311 98 I C -0.432 175.839 176.117 0.257 0.000 1.155 98 I CA -1.267 60.143 61.300 0.184 0.000 0.959 98 I CB 1.844 39.880 38.000 0.061 0.000 1.332 98 I HN -0.061 nan 8.210 nan 0.000 0.483 99 T N 1.305 115.964 114.554 0.175 0.000 2.837 99 T HA 0.558 4.908 4.350 0.000 0.000 0.285 99 T C 0.228 174.943 174.700 0.025 0.000 0.984 99 T CA -0.287 61.887 62.100 0.123 0.000 1.049 99 T CB 1.366 70.284 68.868 0.083 0.000 0.947 99 T HN 0.887 nan 8.240 nan 0.000 0.472 100 G N 1.059 109.834 108.800 -0.043 0.000 2.580 100 G HA2 0.241 4.202 3.960 0.000 0.000 0.278 100 G HA3 0.241 4.202 3.960 0.000 0.000 0.278 100 G C 0.667 175.563 174.900 -0.007 0.000 1.212 100 G CA -0.454 44.636 45.100 -0.017 0.000 0.939 100 G HN 0.563 nan 8.290 nan 0.000 0.513 101 Q N -0.514 119.339 119.800 0.089 0.000 2.389 101 Q HA -0.033 4.307 4.340 0.000 0.000 0.204 101 Q C 2.410 178.430 176.000 0.034 0.000 0.944 101 Q CA -0.044 55.827 55.803 0.114 0.000 0.908 101 Q CB -0.276 28.607 28.738 0.241 0.000 1.002 101 Q HN 0.448 nan 8.270 nan 0.000 0.493 102 L N 0.968 122.130 121.223 -0.102 0.000 2.081 102 L HA -0.094 4.247 4.340 0.000 0.000 0.212 102 L C 2.013 178.647 176.870 -0.394 0.000 1.080 102 L CA 2.260 56.785 54.840 -0.526 0.000 0.754 102 L CB -1.055 40.510 42.059 -0.824 0.000 0.893 102 L HN 0.218 nan 8.230 nan 0.000 0.433 103 G N -1.286 107.343 108.800 -0.284 0.000 2.442 103 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 103 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 103 G C 1.601 176.388 174.900 -0.188 0.000 1.141 103 G CA 1.142 46.092 45.100 -0.250 0.000 0.763 103 G HN 0.618 nan 8.290 nan 0.000 0.554 104 S N 0.134 115.758 115.700 -0.125 0.000 2.474 104 S HA -0.023 4.447 4.470 0.000 0.000 0.235 104 S C 2.069 176.624 174.600 -0.075 0.000 0.997 104 S CA 1.154 59.310 58.200 -0.074 0.000 0.949 104 S CB -0.096 63.090 63.200 -0.022 0.000 0.766 104 S HN 0.116 nan 8.310 nan 0.000 0.517 105 V N 1.346 121.187 119.914 -0.121 0.000 2.970 105 V HA 0.208 4.328 4.120 0.000 0.000 0.260 105 V C 1.892 177.893 176.094 -0.154 0.000 1.100 105 V CA 0.653 62.888 62.300 -0.109 0.000 1.122 105 V CB -1.726 30.000 31.823 -0.161 0.000 0.721 105 V HN 0.778 nan 8.190 nan 0.000 0.483 106 G N 0.931 109.613 108.800 -0.198 0.000 2.272 106 G HA2 -0.216 3.744 3.960 0.000 0.000 0.280 106 G HA3 -0.216 3.744 3.960 0.000 0.000 0.280 106 G C 0.024 174.782 174.900 -0.237 0.000 1.067 106 G CA 0.234 45.222 45.100 -0.186 0.000 0.902 106 G HN 0.434 nan 8.290 nan 0.000 0.500 107 V N 0.596 120.282 119.914 -0.381 0.000 2.470 107 V HA 0.249 4.369 4.120 0.000 0.000 0.276 107 V C 0.970 176.845 176.094 -0.365 0.000 1.040 107 V CA 0.065 62.090 62.300 -0.459 0.000 1.008 107 V CB 1.182 32.499 31.823 -0.843 0.000 0.990 107 V HN 0.379 nan 8.190 nan 0.000 0.477 108 K N 3.763 124.018 120.400 -0.242 0.000 2.172 108 K HA 0.635 4.955 4.320 0.000 0.000 0.276 108 K C -0.817 175.697 176.600 -0.143 0.000 1.013 108 K CA -0.451 55.734 56.287 -0.169 0.000 0.913 108 K CB 1.866 34.305 32.500 -0.102 0.000 1.055 108 K HN 0.456 nan 8.250 nan 0.000 0.461 109 V N 1.422 121.268 119.914 -0.113 0.000 2.815 109 V HA 0.358 4.478 4.120 0.000 0.000 0.314 109 V C 0.522 176.618 176.094 0.004 0.000 1.064 109 V CA -1.048 61.238 62.300 -0.022 0.000 0.952 109 V CB 1.933 33.721 31.823 -0.060 0.000 1.020 109 V HN 0.950 nan 8.190 nan 0.000 0.439 110 G N 1.283 110.107 108.800 0.041 0.000 2.441 110 G HA2 0.280 4.240 3.960 0.000 0.000 0.243 110 G HA3 0.280 4.240 3.960 0.000 0.000 0.243 110 G C 1.142 176.054 174.900 0.019 0.000 1.281 110 G CA 0.414 45.526 45.100 0.021 0.000 0.854 110 G HN 1.039 nan 8.290 nan 0.000 0.560 111 S N 1.507 117.214 115.700 0.011 0.000 2.400 111 S HA -0.217 4.253 4.470 0.000 0.000 0.232 111 S C 1.688 176.303 174.600 0.024 0.000 1.025 111 S CA 1.466 59.675 58.200 0.015 0.000 0.993 111 S CB -0.157 63.051 63.200 0.013 0.000 0.808 111 S HN 0.572 nan 8.310 nan 0.000 0.478 112 N N 1.270 119.986 118.700 0.026 0.000 2.268 112 N HA 0.223 4.963 4.740 0.000 0.000 0.204 112 N C -0.032 175.503 175.510 0.041 0.000 1.124 112 N CA -0.017 53.053 53.050 0.034 0.000 0.838 112 N CB 0.292 38.799 38.487 0.033 0.000 0.994 112 N HN 0.411 nan 8.380 nan 0.000 0.489 113 S N 0.179 115.904 115.700 0.042 0.000 2.585 113 S HA 0.220 4.690 4.470 0.000 0.000 0.273 113 S C 0.057 174.689 174.600 0.054 0.000 1.339 113 S CA -0.307 57.928 58.200 0.059 0.000 1.028 113 S CB 0.398 63.650 63.200 0.086 0.000 0.906 113 S HN 0.049 nan 8.310 nan 0.000 0.528 114 K N 2.191 122.634 120.400 0.072 0.000 2.210 114 K HA 0.628 4.948 4.320 0.000 0.000 0.236 114 K C -0.561 176.111 176.600 0.120 0.000 1.016 114 K CA -0.595 55.732 56.287 0.066 0.000 0.913 114 K CB 0.624 33.180 32.500 0.092 0.000 1.141 114 K HN 0.648 nan 8.250 nan 0.000 0.462 115 L N 0.016 121.321 121.223 0.136 0.000 2.371 115 L HA 0.745 5.085 4.340 0.000 0.000 0.262 115 L C -0.818 176.194 176.870 0.236 0.000 1.006 115 L CA -1.094 53.858 54.840 0.188 0.000 0.818 115 L CB 2.252 44.407 42.059 0.160 0.000 1.354 115 L HN 0.719 nan 8.230 nan 0.000 0.415 116 A N 1.499 124.497 122.820 0.296 0.000 2.549 116 A HA 0.974 5.294 4.320 0.000 0.000 0.297 116 A C -1.521 176.309 177.584 0.410 0.000 1.061 116 A CA -0.221 52.029 52.037 0.354 0.000 0.690 116 A CB 2.049 21.264 19.000 0.359 0.000 1.287 116 A HN 0.846 nan 8.150 nan 0.000 0.402 117 A N 0.515 123.578 122.820 0.406 0.000 2.572 117 A HA 0.877 5.197 4.320 0.000 0.000 0.295 117 A C -1.291 176.552 177.584 0.431 0.000 1.072 117 A CA -0.349 51.919 52.037 0.386 0.000 0.691 117 A CB 1.174 20.346 19.000 0.287 0.000 1.291 117 A HN 2.270 nan 8.150 nan 0.000 0.404 118 L N -1.656 119.831 121.223 0.439 0.000 2.409 118 L HA 0.956 5.296 4.340 0.000 0.000 0.255 118 L C -0.711 176.390 176.870 0.384 0.000 1.027 118 L CA -0.561 54.538 54.840 0.431 0.000 0.834 118 L CB 1.788 44.127 42.059 0.467 0.000 1.426 118 L HN 0.763 nan 8.230 nan 0.000 0.411 119 Q N 0.576 120.598 119.800 0.370 0.000 2.435 119 Q HA 0.596 4.936 4.340 0.000 0.000 0.282 119 Q C -2.367 173.833 176.000 0.334 0.000 1.020 119 Q CA -0.256 55.686 55.803 0.231 0.000 0.820 119 Q CB 2.989 31.823 28.738 0.160 0.000 1.436 119 Q HN 0.925 nan 8.270 nan 0.000 0.395 120 W N 1.633 122.939 121.300 0.010 0.000 3.363 120 W HA 0.600 5.259 4.660 -0.000 0.000 0.306 120 W C 0.150 176.638 176.519 -0.052 0.000 1.253 120 W CA -0.174 57.182 57.345 0.018 0.000 1.195 120 W CB 0.201 29.691 29.460 0.050 0.000 1.366 120 W HN 0.890 nan 8.180 nan 0.000 0.551 121 G N 0.710 109.578 108.800 0.113 0.000 2.317 121 G HA2 -0.039 3.921 3.960 0.000 0.000 0.227 121 G HA3 -0.039 3.921 3.960 0.000 0.000 0.227 121 G C 0.746 175.579 174.900 -0.112 0.000 1.042 121 G CA 0.183 45.273 45.100 -0.017 0.000 0.623 121 G HN 1.618 nan 8.290 nan 0.000 0.509 122 G N 0.772 109.404 108.800 -0.279 0.000 2.272 122 G HA2 0.575 4.535 3.960 0.000 0.000 0.247 122 G HA3 0.575 4.535 3.960 0.000 0.000 0.247 122 G C 0.402 175.329 174.900 0.045 0.000 1.272 122 G CA 1.837 46.719 45.100 -0.363 0.000 0.921 122 G HN 1.913 nan 8.290 nan 0.000 0.495 123 S N 0.473 116.248 115.700 0.124 0.000 2.703 123 S HA 0.340 4.810 4.470 0.000 0.000 0.273 123 S C 0.590 175.278 174.600 0.147 0.000 1.178 123 S CA -0.590 57.708 58.200 0.162 0.000 0.838 123 S CB 1.125 64.387 63.200 0.102 0.000 1.178 123 S HN 0.493 nan 8.310 nan 0.000 0.494 124 E N 0.888 121.149 120.200 0.102 0.000 2.268 124 E HA -0.062 4.288 4.350 0.000 0.000 0.195 124 E C 1.333 177.968 176.600 0.059 0.000 0.995 124 E CA 1.413 57.856 56.400 0.071 0.000 0.836 124 E CB -0.147 29.582 29.700 0.048 0.000 0.763 124 E HN 0.687 nan 8.360 nan 0.000 0.491 125 S N -0.809 114.924 115.700 0.056 0.000 2.559 125 S HA 0.466 4.936 4.470 0.000 0.000 0.226 125 S C 0.369 174.989 174.600 0.033 0.000 1.000 125 S CA -0.310 57.915 58.200 0.040 0.000 0.948 125 S CB 1.016 64.237 63.200 0.036 0.000 0.870 125 S HN 0.172 nan 8.310 nan 0.000 0.497 126 A N 2.315 125.156 122.820 0.034 0.000 2.498 126 A HA 0.860 5.180 4.320 0.000 0.000 0.298 126 A C -3.107 174.465 177.584 -0.021 0.000 1.075 126 A CA -1.973 50.066 52.037 0.003 0.000 0.714 126 A CB 1.169 20.166 19.000 -0.005 0.000 1.299 126 A HN 0.217 nan 8.150 nan 0.000 0.407 127 P HA 0.413 nan 4.420 nan 0.000 0.281 127 P C -2.812 174.339 177.300 -0.247 0.000 1.249 127 P CA -1.342 61.718 63.100 -0.067 0.000 0.810 127 P CB 0.951 32.649 31.700 -0.003 0.000 1.008 128 P HA 0.204 nan 4.420 nan 0.000 0.276 128 P C -0.740 176.242 177.300 -0.530 0.000 1.252 128 P CA -0.326 62.314 63.100 -0.767 0.000 0.802 128 P CB 0.927 31.633 31.700 -1.657 0.000 1.035 129 N N 1.473 119.724 118.700 -0.749 0.000 2.483 129 N HA 0.379 5.119 4.740 0.000 0.000 0.267 129 N C -0.476 174.670 175.510 -0.607 0.000 0.998 129 N CA -0.318 52.220 53.050 -0.854 0.000 0.918 129 N CB 1.288 38.661 38.487 -1.857 0.000 1.215 129 N HN 0.358 nan 8.380 nan 0.000 0.500 130 I N 1.945 122.348 120.570 -0.277 0.000 2.493 130 I HA 0.450 4.620 4.170 0.000 0.000 0.298 130 I C 0.077 176.229 176.117 0.058 0.000 0.998 130 I CA -0.764 60.502 61.300 -0.057 0.000 1.137 130 I CB 1.385 39.398 38.000 0.021 0.000 1.310 130 I HN 0.078 nan 8.210 nan 0.000 0.445 131 R N 4.806 125.403 120.500 0.162 0.000 2.575 131 R HA 0.660 5.000 4.340 0.000 0.000 0.293 131 R C -1.427 174.866 176.300 -0.011 0.000 0.983 131 R CA -0.853 55.307 56.100 0.101 0.000 0.887 131 R CB 2.328 32.777 30.300 0.247 0.000 1.184 131 R HN 0.329 nan 8.270 nan 0.000 0.445 132 V N 4.075 123.876 119.914 -0.188 0.000 2.540 132 V HA 0.480 4.600 4.120 0.000 0.000 0.302 132 V C -1.035 174.880 176.094 -0.299 0.000 1.035 132 V CA -0.850 61.329 62.300 -0.202 0.000 0.873 132 V CB 1.567 33.197 31.823 -0.320 0.000 0.992 132 V HN 0.551 nan 8.190 nan 0.000 0.428 133 Y N 5.044 125.465 120.300 0.202 0.000 2.409 133 Y HA 0.789 5.339 4.550 0.000 0.000 0.339 133 Y C -0.079 175.945 175.900 0.207 0.000 1.033 133 Y CA -0.676 57.519 58.100 0.159 0.000 1.094 133 Y CB 1.738 40.258 38.460 0.099 0.000 1.210 133 Y HN 0.755 nan 8.280 nan 0.000 0.456 134 Y N -1.515 118.837 120.300 0.087 0.000 2.788 134 Y HA 0.671 5.221 4.550 0.000 0.000 0.335 134 Y C -1.801 174.116 175.900 0.029 0.000 1.287 134 Y CA -1.546 56.578 58.100 0.039 0.000 1.068 134 Y CB 1.318 39.768 38.460 -0.016 0.000 1.340 134 Y HN 0.493 nan 8.280 nan 0.000 0.449 135 Q N 0.734 120.542 119.800 0.012 0.000 2.394 135 Q HA 0.447 4.787 4.340 0.000 0.000 0.273 135 Q C -0.462 175.577 176.000 0.066 0.000 1.089 135 Q CA -1.127 54.644 55.803 -0.052 0.000 0.812 135 Q CB 3.050 31.774 28.738 -0.024 0.000 1.353 135 Q HN 0.752 nan 8.270 nan 0.000 0.438 136 K N -0.007 120.378 120.400 -0.024 0.000 2.242 136 K HA 0.089 4.410 4.320 0.000 0.000 0.200 136 K C 0.671 177.262 176.600 -0.014 0.000 1.050 136 K CA 0.543 56.810 56.287 -0.032 0.000 0.981 136 K CB 0.559 32.944 32.500 -0.192 0.000 0.795 136 K HN 0.596 nan 8.250 nan 0.000 0.477 137 S N 0.050 115.744 115.700 -0.010 0.000 2.599 137 S HA 0.341 4.811 4.470 0.000 0.000 0.294 137 S C 0.123 174.723 174.600 -0.000 0.000 1.094 137 S CA -1.007 57.189 58.200 -0.006 0.000 0.931 137 S CB 1.443 64.637 63.200 -0.011 0.000 1.093 137 S HN -0.008 nan 8.310 nan 0.000 0.488 138 N N 0.668 119.369 118.700 0.002 0.000 2.336 138 N HA 0.156 4.896 4.740 0.000 0.000 0.189 138 N C 0.849 176.361 175.510 0.004 0.000 1.113 138 N CA 0.282 53.337 53.050 0.007 0.000 0.858 138 N CB -0.002 38.491 38.487 0.010 0.000 0.970 138 N HN 0.829 nan 8.380 nan 0.000 0.471 139 G N 0.404 109.202 108.800 -0.002 0.000 2.569 139 G HA2 0.114 4.074 3.960 0.000 0.000 0.249 139 G HA3 0.114 4.074 3.960 0.000 0.000 0.249 139 G C 0.035 174.931 174.900 -0.006 0.000 1.216 139 G CA -0.215 44.883 45.100 -0.004 0.000 0.845 139 G HN 0.079 nan 8.290 nan 0.000 0.568 140 S N -0.453 115.245 115.700 -0.005 0.000 2.562 140 S HA 0.432 4.902 4.470 0.000 0.000 0.281 140 S C 1.571 176.164 174.600 -0.011 0.000 1.333 140 S CA 1.088 59.285 58.200 -0.005 0.000 1.052 140 S CB 0.305 63.503 63.200 -0.003 0.000 0.884 140 S HN 2.199 nan 8.310 nan 0.000 0.506 141 G N 2.961 111.752 108.800 -0.014 0.000 2.179 141 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 141 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 141 G C 0.263 175.135 174.900 -0.046 0.000 0.977 141 G CA 0.285 45.371 45.100 -0.023 0.000 0.641 141 G HN 0.896 nan 8.290 nan 0.000 0.533 142 S N 0.296 115.966 115.700 -0.050 0.000 2.584 142 S HA 0.595 5.065 4.470 0.000 0.000 0.270 142 S C 0.915 175.426 174.600 -0.148 0.000 1.346 142 S CA 0.311 58.468 58.200 -0.072 0.000 1.018 142 S CB 1.304 64.475 63.200 -0.049 0.000 0.899 142 S HN 1.432 nan 8.310 nan 0.000 0.542 143 S N 0.855 116.431 115.700 -0.206 0.000 2.745 143 S HA 0.674 5.145 4.470 0.000 0.000 0.292 143 S C -0.343 173.938 174.600 -0.532 0.000 1.133 143 S CA -0.927 57.028 58.200 -0.408 0.000 0.998 143 S CB 0.372 63.281 63.200 -0.486 0.000 1.087 143 S HN 0.546 nan 8.310 nan 0.000 0.551 144 I N 1.698 121.755 120.570 -0.854 0.000 2.392 144 I HA 0.377 4.547 4.170 0.000 0.000 0.295 144 I C 0.189 175.601 176.117 -1.176 0.000 0.985 144 I CA -0.594 60.167 61.300 -0.898 0.000 1.221 144 I CB 0.945 38.334 38.000 -1.019 0.000 1.366 144 I HN 0.615 nan 8.210 nan 0.000 0.467 145 H N 4.601 123.172 119.070 -0.831 0.000 2.616 145 H HA 0.477 5.033 4.556 0.000 0.000 0.353 145 H C -0.992 173.978 175.328 -0.597 0.000 1.170 145 H CA -0.646 54.931 56.048 -0.784 0.000 1.212 145 H CB 2.618 31.817 29.762 -0.938 0.000 1.653 145 H HN 0.553 nan 8.280 nan 0.000 0.537 146 E N 1.643 121.729 120.200 -0.190 0.000 2.293 146 E HA 0.250 4.600 4.350 0.000 0.000 0.270 146 E C -1.743 174.906 176.600 0.082 0.000 0.879 146 E CA -0.630 55.686 56.400 -0.140 0.000 0.756 146 E CB 2.021 31.631 29.700 -0.150 0.000 1.208 146 E HN 0.430 nan 8.360 nan 0.000 0.428 147 Y N 2.073 122.394 120.300 0.034 0.000 2.393 147 Y HA 0.429 4.980 4.550 0.000 0.000 0.341 147 Y C -0.712 175.316 175.900 0.213 0.000 0.988 147 Y CA -0.499 57.694 58.100 0.156 0.000 1.078 147 Y CB 1.952 40.474 38.460 0.103 0.000 1.203 147 Y HN 0.302 nan 8.280 nan 0.000 0.453 148 V N 3.780 123.799 119.914 0.175 0.000 2.555 148 V HA 0.250 4.371 4.120 0.000 0.000 0.302 148 V C -1.368 174.743 176.094 0.028 0.000 1.038 148 V CA -1.089 61.271 62.300 0.101 0.000 0.887 148 V CB 1.698 33.482 31.823 -0.066 0.000 0.991 148 V HN 0.794 nan 8.190 nan 0.000 0.434 149 W N 3.499 124.534 121.300 -0.443 0.000 2.424 149 W HA 0.640 5.301 4.660 0.001 0.000 0.318 149 W C -0.007 176.173 176.519 -0.565 0.000 1.016 149 W CA -0.197 56.642 57.345 -0.843 0.000 1.268 149 W CB 1.913 30.404 29.460 -1.615 0.000 1.297 149 W HN 0.468 nan 8.180 nan 0.000 0.428 150 S N 4.313 119.374 115.700 -1.065 0.000 2.512 150 S HA 0.444 4.914 4.470 0.000 0.000 0.161 150 S C 0.517 174.422 174.600 -1.159 0.000 1.383 150 S CA 0.079 57.742 58.200 -0.894 0.000 1.248 150 S CB 0.644 63.547 63.200 -0.496 0.000 1.488 150 S HN 1.105 nan 8.310 nan 0.000 0.382 151 G N 2.069 109.584 108.800 -2.142 0.000 2.339 151 G HA2 -0.200 3.760 3.960 0.000 0.000 0.209 151 G HA3 -0.200 3.760 3.960 0.000 0.000 0.209 151 G C -0.138 174.071 174.900 -1.152 0.000 1.015 151 G CA 0.170 44.471 45.100 -1.333 0.000 0.635 151 G HN 0.739 nan 8.290 nan 0.000 0.499 152 K N -1.349 118.270 120.400 -1.301 0.000 2.575 152 K HA 0.530 4.850 4.320 0.000 0.000 0.279 152 K C -1.393 174.861 176.600 -0.577 0.000 0.969 152 K CA -1.310 54.598 56.287 -0.632 0.000 0.868 152 K CB 0.801 33.156 32.500 -0.242 0.000 1.457 152 K HN 0.098 nan 8.250 nan 0.000 0.426 153 W N 1.934 123.280 121.300 0.077 0.000 2.287 153 W HA 0.370 5.031 4.660 0.001 0.000 0.313 153 W C 0.078 176.670 176.519 0.121 0.000 1.267 153 W CA 0.470 57.953 57.345 0.230 0.000 1.201 153 W CB 1.734 31.430 29.460 0.394 0.000 1.196 153 W HN 0.715 nan 8.180 nan 0.000 0.536 154 T N -0.089 114.594 114.554 0.215 0.000 2.868 154 T HA 0.725 5.075 4.350 0.000 0.000 0.306 154 T C -0.420 173.885 174.700 -0.659 0.000 1.224 154 T CA -1.166 60.873 62.100 -0.102 0.000 1.012 154 T CB 1.187 69.991 68.868 -0.105 0.000 1.221 154 T HN 0.597 nan 8.240 nan 0.000 0.499 155 A N 0.823 123.203 122.820 -0.733 0.000 2.445 155 A HA 0.706 5.026 4.320 0.000 0.000 0.242 155 A C 0.930 178.295 177.584 -0.365 0.000 1.075 155 A CA 0.286 51.842 52.037 -0.802 0.000 0.777 155 A CB -0.353 18.472 19.000 -0.291 0.000 1.013 155 A HN 1.404 nan 8.150 nan 0.000 0.493 156 G N -0.376 108.275 108.800 -0.247 0.000 3.099 156 G HA2 0.656 4.617 3.960 0.000 0.000 0.151 156 G HA3 0.656 4.617 3.960 0.000 0.000 0.151 156 G C 0.305 175.201 174.900 -0.008 0.000 1.265 156 G CA 0.052 45.106 45.100 -0.076 0.000 0.981 156 G HN 1.359 nan 8.290 nan 0.000 0.601 157 A N -0.858 121.995 122.820 0.055 0.000 2.240 157 A HA 0.716 5.036 4.320 0.000 0.000 0.292 157 A C 0.382 177.834 177.584 -0.220 0.000 1.121 157 A CA 0.516 52.557 52.037 0.007 0.000 0.851 157 A CB 0.593 19.651 19.000 0.095 0.000 1.167 157 A HN 1.853 nan 8.150 nan 0.000 0.503 158 S N -0.879 114.626 115.700 -0.326 0.000 2.540 158 S HA 0.844 5.314 4.470 0.000 0.000 0.275 158 S C -0.795 173.449 174.600 -0.593 0.000 1.123 158 S CA -0.496 57.267 58.200 -0.730 0.000 0.907 158 S CB 0.979 63.744 63.200 -0.724 0.000 1.081 158 S HN 1.772 nan 8.310 nan 0.000 0.476 159 F N -0.437 119.117 119.950 -0.659 0.000 2.817 159 F HA 0.910 5.437 4.527 0.000 0.000 0.317 159 F C 0.150 175.535 175.800 -0.691 0.000 1.168 159 F CA -0.192 57.411 58.000 -0.661 0.000 0.911 159 F CB 0.410 38.817 39.000 -0.989 0.000 1.337 159 F HN 1.463 nan 8.300 nan 0.000 0.464 160 G N 0.479 109.127 108.800 -0.253 0.000 2.856 160 G HA2 0.320 4.280 3.960 0.000 0.000 0.674 160 G HA3 0.320 4.280 3.960 0.000 0.000 0.674 160 G C -0.861 173.891 174.900 -0.245 0.000 1.519 160 G CA -0.314 44.620 45.100 -0.276 0.000 0.940 160 G HN 1.687 nan 8.290 nan 0.000 0.564 161 S N -0.122 115.516 115.700 -0.104 0.000 2.756 161 S HA 0.809 5.279 4.470 0.000 0.000 0.303 161 S C 0.236 174.843 174.600 0.011 0.000 1.135 161 S CA 0.815 58.978 58.200 -0.061 0.000 1.066 161 S CB 0.947 64.141 63.200 -0.010 0.000 1.008 161 S HN 2.014 nan 8.310 nan 0.000 0.482 162 T N 0.845 115.382 114.554 -0.028 0.000 2.927 162 T HA 0.768 5.118 4.350 0.000 0.000 0.286 162 T C 0.381 175.101 174.700 0.032 0.000 1.040 162 T CA -0.529 61.603 62.100 0.052 0.000 1.010 162 T CB 0.685 69.572 68.868 0.032 0.000 1.177 162 T HN 0.925 nan 8.240 nan 0.000 0.546 163 V N -1.635 118.310 119.914 0.051 0.000 3.003 163 V HA 0.515 4.636 4.120 0.000 0.000 0.305 163 V C -2.717 173.395 176.094 0.030 0.000 1.078 163 V CA -2.290 60.028 62.300 0.030 0.000 1.083 163 V CB -0.540 31.300 31.823 0.028 0.000 1.039 163 V HN 0.757 nan 8.190 nan 0.000 0.481 164 P HA 0.211 nan 4.420 nan 0.000 0.261 164 P C 0.832 178.157 177.300 0.043 0.000 1.183 164 P CA 1.801 64.916 63.100 0.024 0.000 0.761 164 P CB 0.418 32.130 31.700 0.019 0.000 0.785 165 G N 2.195 111.021 108.800 0.043 0.000 2.356 165 G HA2 -0.273 3.687 3.960 0.000 0.000 0.296 165 G HA3 -0.273 3.687 3.960 0.000 0.000 0.296 165 G C 0.504 175.462 174.900 0.097 0.000 1.022 165 G CA 0.376 45.515 45.100 0.066 0.000 0.961 165 G HN 0.721 nan 8.290 nan 0.000 0.510 166 T N -0.300 114.308 114.554 0.090 0.000 2.908 166 T HA 0.459 4.809 4.350 0.000 0.000 0.325 166 T C 1.475 176.272 174.700 0.162 0.000 1.092 166 T CA 0.942 63.116 62.100 0.123 0.000 1.125 166 T CB 0.354 69.305 68.868 0.137 0.000 1.016 166 T HN 1.386 nan 8.240 nan 0.000 0.550 167 G N 2.770 111.686 108.800 0.194 0.000 2.569 167 G HA2 0.540 4.500 3.960 0.000 0.000 0.249 167 G HA3 0.540 4.500 3.960 0.000 0.000 0.249 167 G C -0.657 174.387 174.900 0.241 0.000 1.216 167 G CA -0.597 44.644 45.100 0.236 0.000 0.845 167 G HN 0.847 nan 8.290 nan 0.000 0.568 168 I N 0.518 121.241 120.570 0.256 0.000 2.534 168 I HA 0.448 4.618 4.170 0.000 0.000 0.288 168 I C 0.311 176.609 176.117 0.302 0.000 1.077 168 I CA -0.779 60.683 61.300 0.270 0.000 1.051 168 I CB 2.448 40.586 38.000 0.228 0.000 1.234 168 I HN 0.625 nan 8.210 nan 0.000 0.425 169 G N 4.229 113.236 108.800 0.344 0.000 2.461 169 G HA2 0.812 4.772 3.960 0.000 0.000 0.323 169 G HA3 0.812 4.772 3.960 0.000 0.000 0.323 169 G C -1.222 173.905 174.900 0.379 0.000 1.229 169 G CA -0.524 44.806 45.100 0.383 0.000 0.941 169 G HN 0.764 nan 8.290 nan 0.000 0.477 170 A N 1.314 124.342 122.820 0.346 0.000 2.427 170 A HA 0.879 5.200 4.320 0.000 0.000 0.298 170 A C -0.522 177.264 177.584 0.336 0.000 1.036 170 A CA -0.617 51.592 52.037 0.287 0.000 0.701 170 A CB 2.247 21.384 19.000 0.228 0.000 1.250 170 A HN 1.119 nan 8.150 nan 0.000 0.412 171 T N 0.515 115.259 114.554 0.316 0.000 2.923 171 T HA 0.636 4.986 4.350 0.000 0.000 0.311 171 T C -0.917 173.931 174.700 0.247 0.000 1.183 171 T CA 0.331 62.615 62.100 0.307 0.000 1.020 171 T CB 1.271 70.326 68.868 0.313 0.000 1.165 171 T HN 1.826 nan 8.240 nan 0.000 0.482 172 A N 4.437 127.406 122.820 0.249 0.000 2.294 172 A HA 0.509 4.829 4.320 0.000 0.000 0.316 172 A C 1.473 179.127 177.584 0.118 0.000 1.359 172 A CA -0.686 51.451 52.037 0.166 0.000 0.956 172 A CB -0.672 18.481 19.000 0.255 0.000 1.155 172 A HN 0.976 nan 8.150 nan 0.000 0.544 173 I N 0.477 121.074 120.570 0.046 0.000 3.111 173 I HA 0.389 4.560 4.170 0.000 0.000 0.272 173 I C 0.716 176.828 176.117 -0.007 0.000 1.268 173 I CA 0.624 61.937 61.300 0.022 0.000 1.467 173 I CB 0.029 38.009 38.000 -0.034 0.000 1.087 173 I HN 0.488 nan 8.210 nan 0.000 0.467 174 G N 0.594 109.364 108.800 -0.051 0.000 2.559 174 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 174 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 174 G C -3.281 171.506 174.900 -0.188 0.000 1.424 174 G CA -1.062 43.996 45.100 -0.070 0.000 0.786 174 G HN -0.191 nan 8.290 nan 0.000 0.485 175 P HA 0.307 nan 4.420 nan 0.000 0.265 175 P C 0.947 177.865 177.300 -0.636 0.000 1.222 175 P CA 1.733 64.639 63.100 -0.323 0.000 0.767 175 P CB 0.910 32.604 31.700 -0.010 0.000 0.801 176 G N 3.104 110.947 108.800 -1.596 0.000 2.155 176 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 176 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 176 G C 0.098 174.657 174.900 -0.568 0.000 0.983 176 G CA -0.300 44.082 45.100 -1.196 0.000 0.676 176 G HN 0.554 nan 8.290 nan 0.000 0.528 177 R N -0.075 120.132 120.500 -0.488 0.000 2.288 177 R HA 0.608 4.948 4.340 0.000 0.000 0.326 177 R C 0.052 176.236 176.300 -0.193 0.000 0.959 177 R CA -0.537 55.424 56.100 -0.231 0.000 0.834 177 R CB 0.982 31.179 30.300 -0.171 0.000 1.157 177 R HN 0.267 nan 8.270 nan 0.000 0.470 178 L N 2.951 124.092 121.223 -0.136 0.000 2.334 178 L HA 0.664 5.004 4.340 0.000 0.000 0.273 178 L C 0.105 176.954 176.870 -0.036 0.000 1.013 178 L CA -1.254 53.561 54.840 -0.041 0.000 0.816 178 L CB 1.403 43.480 42.059 0.030 0.000 1.278 178 L HN 0.312 nan 8.230 nan 0.000 0.431 179 R N 3.414 123.926 120.500 0.021 0.000 2.532 179 R HA 0.621 4.961 4.340 0.000 0.000 0.297 179 R C -1.269 174.953 176.300 -0.129 0.000 0.984 179 R CA -0.658 55.388 56.100 -0.090 0.000 0.884 179 R CB 2.519 32.818 30.300 -0.003 0.000 1.182 179 R HN 0.445 nan 8.270 nan 0.000 0.442 180 I N 3.811 124.207 120.570 -0.289 0.000 2.465 180 I HA 0.415 4.585 4.170 0.000 0.000 0.291 180 I C -0.603 175.307 176.117 -0.345 0.000 1.014 180 I CA -0.996 60.192 61.300 -0.186 0.000 1.093 180 I CB 1.414 39.357 38.000 -0.095 0.000 1.267 180 I HN 0.446 nan 8.210 nan 0.000 0.431 181 Y N 6.305 126.723 120.300 0.197 0.000 2.393 181 Y HA 0.622 5.172 4.550 0.000 0.000 0.341 181 Y C -0.140 175.883 175.900 0.205 0.000 0.988 181 Y CA -0.754 57.428 58.100 0.136 0.000 1.078 181 Y CB 1.744 40.261 38.460 0.097 0.000 1.203 181 Y HN 0.542 nan 8.280 nan 0.000 0.453 182 Y N -1.022 119.376 120.300 0.164 0.000 2.744 182 Y HA 0.572 5.122 4.550 0.000 0.000 0.330 182 Y C -1.436 174.480 175.900 0.028 0.000 1.263 182 Y CA -1.680 56.477 58.100 0.094 0.000 1.065 182 Y CB 1.533 40.028 38.460 0.058 0.000 1.306 182 Y HN 0.500 nan 8.280 nan 0.000 0.459 183 Q N 1.895 121.763 119.800 0.114 0.000 2.347 183 Q HA 0.743 5.083 4.340 0.000 0.000 0.262 183 Q C -0.665 175.388 176.000 0.088 0.000 0.980 183 Q CA -0.741 55.042 55.803 -0.033 0.000 0.867 183 Q CB 1.525 30.245 28.738 -0.029 0.000 1.242 183 Q HN 0.981 nan 8.270 nan 0.000 0.453 184 A N 2.228 125.038 122.820 -0.017 0.000 2.327 184 A HA 0.171 4.492 4.320 0.000 0.000 0.255 184 A C 1.176 178.771 177.584 0.019 0.000 1.099 184 A CA 0.219 52.301 52.037 0.075 0.000 0.801 184 A CB 0.193 19.199 19.000 0.010 0.000 1.062 184 A HN 0.966 nan 8.150 nan 0.000 0.496 185 T N -1.704 112.867 114.554 0.027 0.000 2.946 185 T HA -0.170 4.180 4.350 0.000 0.000 0.271 185 T C 0.558 175.245 174.700 -0.021 0.000 1.104 185 T CA 1.709 63.811 62.100 0.003 0.000 1.114 185 T CB -0.590 68.280 68.868 0.003 0.000 0.867 185 T HN 0.772 nan 8.240 nan 0.000 0.513 186 D N 0.368 120.745 120.400 -0.038 0.000 2.342 186 D HA 0.132 4.772 4.640 0.000 0.000 0.221 186 D C 0.559 176.808 176.300 -0.084 0.000 1.101 186 D CA -0.421 53.545 54.000 -0.057 0.000 0.837 186 D CB -1.079 39.683 40.800 -0.063 0.000 0.938 186 D HN 0.601 nan 8.370 nan 0.000 0.508 187 N N -1.025 117.622 118.700 -0.088 0.000 2.936 187 N HA -0.176 4.564 4.740 0.000 0.000 0.236 187 N C -0.671 174.719 175.510 -0.200 0.000 0.930 187 N CA 0.592 53.569 53.050 -0.122 0.000 0.966 187 N CB -0.628 37.796 38.487 -0.106 0.000 1.090 187 N HN 0.265 nan 8.380 nan 0.000 0.592 188 K N 1.242 121.513 120.400 -0.215 0.000 2.205 188 K HA 0.396 4.717 4.320 0.000 0.000 0.279 188 K C 0.183 176.555 176.600 -0.379 0.000 1.027 188 K CA -0.327 55.772 56.287 -0.312 0.000 0.932 188 K CB 1.369 33.699 32.500 -0.282 0.000 1.032 188 K HN 0.101 nan 8.250 nan 0.000 0.466 189 I N 4.414 124.674 120.570 -0.516 0.000 2.471 189 I HA 0.081 4.251 4.170 0.000 0.000 0.286 189 I C 0.686 176.502 176.117 -0.500 0.000 1.079 189 I CA -0.089 60.913 61.300 -0.498 0.000 1.398 189 I CB 0.317 37.967 38.000 -0.584 0.000 1.403 189 I HN 0.356 nan 8.210 nan 0.000 0.530 190 R N 5.121 125.281 120.500 -0.567 0.000 2.923 190 R HA 0.573 4.913 4.340 0.000 0.000 0.252 190 R C -0.680 175.381 176.300 -0.398 0.000 1.130 190 R CA -0.864 54.913 56.100 -0.539 0.000 1.043 190 R CB 1.683 31.590 30.300 -0.654 0.000 1.205 190 R HN 0.591 nan 8.270 nan 0.000 0.495 191 E N 0.621 120.696 120.200 -0.209 0.000 2.272 191 E HA 0.287 4.637 4.350 0.000 0.000 0.269 191 E C -1.460 175.073 176.600 -0.113 0.000 0.877 191 E CA -0.509 55.757 56.400 -0.224 0.000 0.755 191 E CB 1.562 31.201 29.700 -0.100 0.000 1.192 191 E HN 0.496 nan 8.360 nan 0.000 0.422 192 H N 1.673 120.600 119.070 -0.237 0.000 2.495 192 H HA 0.513 5.069 4.556 0.000 0.000 0.348 192 H C -1.124 174.059 175.328 -0.243 0.000 1.113 192 H CA -0.197 55.698 56.048 -0.255 0.000 1.195 192 H CB 1.056 30.489 29.762 -0.548 0.000 1.521 192 H HN 0.522 nan 8.280 nan 0.000 0.509 193 C N 3.791 122.795 119.300 -0.492 0.000 2.707 193 C HA 0.401 4.861 4.460 0.000 0.000 0.313 193 C C -1.101 173.495 174.990 -0.656 0.000 1.209 193 C CA -1.074 57.577 59.018 -0.611 0.000 1.635 193 C CB 1.083 28.166 27.740 -1.095 0.000 2.206 193 C HN 0.826 nan 8.230 nan 0.000 0.485 194 W N 2.595 123.416 121.300 -0.799 0.000 2.687 194 W HA 0.318 4.978 4.660 -0.000 0.000 0.328 194 W C -1.001 175.218 176.519 -0.499 0.000 1.012 194 W CA -0.142 56.662 57.345 -0.902 0.000 1.262 194 W CB 1.505 30.020 29.460 -1.576 0.000 1.331 194 W HN 0.780 nan 8.180 nan 0.000 0.433 195 D N 1.798 121.830 120.400 -0.613 0.000 2.379 195 D HA -0.006 4.634 4.640 0.000 0.000 0.218 195 D C 1.654 177.751 176.300 -0.338 0.000 1.006 195 D CA 1.670 55.478 54.000 -0.319 0.000 0.893 195 D CB 0.898 41.607 40.800 -0.151 0.000 1.019 195 D HN 0.417 nan 8.370 nan 0.000 0.503 196 S N -0.831 114.476 115.700 -0.656 0.000 4.026 196 S HA -0.065 4.405 4.470 0.000 0.000 0.198 196 S C 0.815 175.222 174.600 -0.321 0.000 1.069 196 S CA -0.021 58.010 58.200 -0.282 0.000 1.200 196 S CB -0.337 62.757 63.200 -0.176 0.000 1.385 196 S HN 0.119 nan 8.310 nan 0.000 0.449 197 N N 2.139 120.448 118.700 -0.652 0.000 2.181 197 N HA 0.405 5.145 4.740 0.000 0.000 0.207 197 N C -0.005 175.012 175.510 -0.822 0.000 1.182 197 N CA 0.514 53.281 53.050 -0.473 0.000 0.893 197 N CB 1.099 39.456 38.487 -0.217 0.000 1.032 197 N HN 0.707 nan 8.380 nan 0.000 0.513 198 S N -2.206 112.625 115.700 -1.449 0.000 2.595 198 S HA 0.473 4.943 4.470 0.000 0.000 0.270 198 S C -1.759 172.412 174.600 -0.716 0.000 1.145 198 S CA -1.291 56.375 58.200 -0.890 0.000 0.825 198 S CB 0.398 63.448 63.200 -0.249 0.000 1.107 198 S HN 0.203 nan 8.310 nan 0.000 0.461 199 W N 1.456 122.751 121.300 -0.008 0.000 2.303 199 W HA 0.694 5.355 4.660 0.001 0.000 0.334 199 W C -0.380 176.125 176.519 -0.024 0.000 1.197 199 W CA 0.194 57.571 57.345 0.054 0.000 1.262 199 W CB 0.987 30.599 29.460 0.253 0.000 1.153 199 W HN 0.820 nan 8.180 nan 0.000 0.596 200 Y N -1.163 119.079 120.300 -0.097 0.000 2.565 200 Y HA 0.539 5.089 4.550 0.000 0.000 0.330 200 Y C -1.168 174.430 175.900 -0.503 0.000 1.150 200 Y CA -2.015 55.933 58.100 -0.253 0.000 1.055 200 Y CB -0.140 38.216 38.460 -0.174 0.000 1.337 200 Y HN 0.099 nan 8.280 nan 0.000 0.457 201 V N 3.573 123.332 119.914 -0.258 0.000 2.540 201 V HA 0.384 4.504 4.120 0.000 0.000 0.297 201 V C 1.077 177.140 176.094 -0.053 0.000 1.024 201 V CA 0.862 63.026 62.300 -0.225 0.000 1.105 201 V CB 0.239 32.050 31.823 -0.019 0.000 0.938 201 V HN 1.062 nan 8.190 nan 0.000 0.482 202 G N 3.355 112.077 108.800 -0.130 0.000 2.580 202 G HA2 0.441 4.401 3.960 0.000 0.000 0.278 202 G HA3 0.441 4.401 3.960 0.000 0.000 0.278 202 G C 1.034 175.980 174.900 0.077 0.000 1.212 202 G CA -0.047 45.055 45.100 0.004 0.000 0.939 202 G HN 0.952 nan 8.290 nan 0.000 0.513 203 G N -0.955 107.945 108.800 0.166 0.000 2.551 203 G HA2 0.079 4.039 3.960 0.000 0.000 0.216 203 G HA3 0.079 4.039 3.960 0.000 0.000 0.216 203 G C 0.493 175.443 174.900 0.082 0.000 1.137 203 G CA -0.249 44.939 45.100 0.147 0.000 0.798 203 G HN 0.395 nan 8.290 nan 0.000 0.536 204 F N 2.042 121.927 119.950 -0.109 0.000 2.563 204 F HA 0.503 5.030 4.527 0.000 0.000 0.363 204 F C 0.209 175.807 175.800 -0.337 0.000 1.123 204 F CA -0.490 57.226 58.000 -0.472 0.000 1.307 204 F CB 1.188 39.684 39.000 -0.839 0.000 1.115 204 F HN -0.016 nan 8.300 nan 0.000 0.592 205 S N 3.911 118.718 115.700 -1.489 0.000 2.542 205 S HA 0.819 5.289 4.470 0.000 0.000 0.276 205 S C -1.603 172.282 174.600 -1.191 0.000 1.148 205 S CA -0.012 57.506 58.200 -1.136 0.000 0.886 205 S CB 0.804 63.682 63.200 -0.538 0.000 1.109 205 S HN 1.440 nan 8.310 nan 0.000 0.458 206 A N 2.510 124.766 122.820 -0.940 0.000 2.594 206 A HA 0.759 5.079 4.320 0.000 0.000 0.296 206 A C -0.643 176.637 177.584 -0.507 0.000 1.061 206 A CA -0.617 51.052 52.037 -0.613 0.000 0.689 206 A CB 1.588 20.281 19.000 -0.511 0.000 1.280 206 A HN 0.778 nan 8.150 nan 0.000 0.406 207 S N 0.156 115.661 115.700 -0.324 0.000 2.565 207 S HA 0.740 5.210 4.470 0.000 0.000 0.274 207 S C 0.256 174.658 174.600 -0.329 0.000 1.309 207 S CA 0.362 58.391 58.200 -0.284 0.000 1.043 207 S CB 1.191 64.289 63.200 -0.170 0.000 0.939 207 S HN 1.829 nan 8.310 nan 0.000 0.504 208 A N 2.188 124.802 122.820 -0.343 0.000 2.606 208 A HA 0.735 5.055 4.320 0.000 0.000 0.293 208 A C -0.289 177.182 177.584 -0.188 0.000 1.082 208 A CA -0.816 51.020 52.037 -0.335 0.000 0.685 208 A CB 0.959 19.552 19.000 -0.679 0.000 1.284 208 A HN 0.628 nan 8.150 nan 0.000 0.408 209 S N 0.608 116.248 115.700 -0.100 0.000 2.568 209 S HA 0.452 4.922 4.470 0.000 0.000 0.282 209 S C 0.762 175.333 174.600 -0.048 0.000 1.338 209 S CA 0.178 58.351 58.200 -0.045 0.000 1.045 209 S CB 0.772 63.978 63.200 0.010 0.000 0.873 209 S HN 1.607 nan 8.310 nan 0.000 0.516 210 A N 1.549 124.348 122.820 -0.035 0.000 2.511 210 A HA 0.503 4.823 4.320 0.000 0.000 0.242 210 A C 1.441 179.025 177.584 0.000 0.000 1.069 210 A CA 0.134 52.156 52.037 -0.025 0.000 0.763 210 A CB -0.973 18.017 19.000 -0.018 0.000 1.001 210 A HN 1.919 nan 8.150 nan 0.000 0.498 211 G N 0.805 109.614 108.800 0.014 0.000 2.147 211 G HA2 -0.049 3.912 3.960 0.000 0.000 0.244 211 G HA3 -0.049 3.912 3.960 0.000 0.000 0.244 211 G C 0.383 175.323 174.900 0.066 0.000 1.005 211 G CA 0.500 45.627 45.100 0.046 0.000 0.713 211 G HN 2.248 nan 8.290 nan 0.000 0.515 212 V N -1.681 118.275 119.914 0.070 0.000 3.096 212 V HA 0.753 4.873 4.120 0.000 0.000 0.306 212 V C 0.960 177.169 176.094 0.193 0.000 1.088 212 V CA 0.115 62.493 62.300 0.131 0.000 1.129 212 V CB 1.615 33.544 31.823 0.177 0.000 1.014 212 V HN 1.001 nan 8.190 nan 0.000 0.486 213 S N 2.885 118.730 115.700 0.240 0.000 2.525 213 S HA 0.708 5.178 4.470 0.000 0.000 0.278 213 S C -0.524 174.289 174.600 0.355 0.000 1.234 213 S CA -0.703 57.697 58.200 0.334 0.000 1.058 213 S CB -0.007 63.409 63.200 0.360 0.000 0.983 213 S HN 0.632 nan 8.310 nan 0.000 0.495 214 I N 3.122 123.905 120.570 0.355 0.000 2.569 214 I HA 0.745 4.915 4.170 0.000 0.000 0.296 214 I C -0.096 176.242 176.117 0.368 0.000 1.028 214 I CA -0.773 60.749 61.300 0.371 0.000 1.082 214 I CB 2.074 40.266 38.000 0.319 0.000 1.264 214 I HN 0.741 nan 8.210 nan 0.000 0.429 215 A N 3.974 127.025 122.820 0.385 0.000 2.556 215 A HA 0.994 5.314 4.320 0.000 0.000 0.294 215 A C -1.478 176.322 177.584 0.361 0.000 1.091 215 A CA -0.578 51.691 52.037 0.388 0.000 0.704 215 A CB 1.990 21.237 19.000 0.411 0.000 1.300 215 A HN 0.897 nan 8.150 nan 0.000 0.406 216 A N 0.410 123.440 122.820 0.349 0.000 2.547 216 A HA 0.812 5.132 4.320 0.000 0.000 0.297 216 A C -0.859 176.922 177.584 0.328 0.000 1.056 216 A CA -0.118 52.077 52.037 0.264 0.000 0.688 216 A CB 0.800 19.927 19.000 0.211 0.000 1.282 216 A HN 2.161 nan 8.150 nan 0.000 0.400 217 I N -1.058 119.699 120.570 0.312 0.000 3.174 217 I HA 0.959 5.129 4.170 0.000 0.000 0.313 217 I C -0.233 176.086 176.117 0.336 0.000 1.155 217 I CA -0.635 60.877 61.300 0.352 0.000 0.977 217 I CB 2.339 40.577 38.000 0.397 0.000 1.248 217 I HN 1.029 nan 8.210 nan 0.000 0.453 218 S N 0.584 116.515 115.700 0.385 0.000 2.587 218 S HA 0.865 5.336 4.470 0.000 0.000 0.269 218 S C -1.634 173.261 174.600 0.491 0.000 1.154 218 S CA -0.610 57.798 58.200 0.347 0.000 0.824 218 S CB 1.115 64.416 63.200 0.168 0.000 1.118 218 S HN 1.778 nan 8.310 nan 0.000 0.462 219 W N -0.286 121.062 121.300 0.080 0.000 2.986 219 W HA 0.706 5.366 4.660 0.000 0.000 0.345 219 W C -0.091 176.465 176.519 0.062 0.000 1.191 219 W CA 0.023 57.417 57.345 0.083 0.000 1.170 219 W CB 0.034 29.547 29.460 0.088 0.000 1.438 219 W HN 2.093 nan 8.180 nan 0.000 0.567 220 G N 0.430 109.285 108.800 0.092 0.000 2.796 220 G HA2 -0.054 3.906 3.960 0.000 0.000 0.571 220 G HA3 -0.054 3.906 3.960 0.000 0.000 0.571 220 G C 0.291 175.154 174.900 -0.061 0.000 1.370 220 G CA -0.142 44.931 45.100 -0.044 0.000 0.856 220 G HN 1.312 nan 8.290 nan 0.000 0.538 221 S N -0.539 115.130 115.700 -0.050 0.000 2.501 221 S HA 0.047 4.517 4.470 0.000 0.000 0.220 221 S C 2.479 177.038 174.600 -0.068 0.000 0.997 221 S CA 1.654 59.831 58.200 -0.038 0.000 0.919 221 S CB -0.068 63.125 63.200 -0.011 0.000 0.778 221 S HN 0.878 nan 8.310 nan 0.000 0.523 222 T N 3.178 117.661 114.554 -0.119 0.000 2.652 222 T HA -0.034 4.316 4.350 0.000 0.000 0.267 222 T C -1.053 173.616 174.700 -0.052 0.000 1.039 222 T CA 1.026 63.057 62.100 -0.114 0.000 1.153 222 T CB -1.207 67.546 68.868 -0.191 0.000 0.863 222 T HN 0.462 nan 8.240 nan 0.000 0.428 223 P HA 0.361 nan 4.420 nan 0.000 0.286 223 P C -1.026 176.130 177.300 -0.239 0.000 1.292 223 P CA -0.648 62.349 63.100 -0.172 0.000 0.842 223 P CB 0.973 32.598 31.700 -0.126 0.000 1.207 224 N N 0.321 118.676 118.700 -0.574 0.000 2.430 224 N HA 0.461 5.201 4.740 0.000 0.000 0.292 224 N C -0.328 174.875 175.510 -0.511 0.000 1.051 224 N CA -0.295 52.307 53.050 -0.746 0.000 0.917 224 N CB 1.511 38.989 38.487 -1.682 0.000 1.164 224 N HN 0.358 nan 8.380 nan 0.000 0.484 225 I N 1.434 121.833 120.570 -0.285 0.000 2.647 225 I HA 0.397 4.567 4.170 0.000 0.000 0.295 225 I C -0.358 175.716 176.117 -0.071 0.000 1.078 225 I CA -0.818 60.405 61.300 -0.128 0.000 1.048 225 I CB 2.006 39.889 38.000 -0.195 0.000 1.239 225 I HN 0.113 nan 8.210 nan 0.000 0.421 226 R N 4.635 125.145 120.500 0.017 0.000 2.476 226 R HA 0.622 4.962 4.340 0.000 0.000 0.305 226 R C -1.385 174.717 176.300 -0.329 0.000 0.965 226 R CA -0.841 55.172 56.100 -0.146 0.000 0.867 226 R CB 2.262 32.521 30.300 -0.067 0.000 1.176 226 R HN 0.332 nan 8.270 nan 0.000 0.447 227 V N 4.740 124.375 119.914 -0.466 0.000 2.417 227 V HA 0.471 4.592 4.120 0.000 0.000 0.291 227 V C -0.825 174.996 176.094 -0.456 0.000 1.024 227 V CA -0.782 61.263 62.300 -0.425 0.000 0.861 227 V CB 1.211 32.698 31.823 -0.560 0.000 0.985 227 V HN 0.545 nan 8.190 nan 0.000 0.436 228 Y N 3.473 123.818 120.300 0.076 0.000 2.429 228 Y HA 0.738 5.288 4.550 0.000 0.000 0.342 228 Y C -0.219 175.829 175.900 0.247 0.000 1.004 228 Y CA -0.634 57.465 58.100 -0.002 0.000 1.075 228 Y CB 1.905 40.346 38.460 -0.032 0.000 1.214 228 Y HN 0.818 nan 8.280 nan 0.000 0.455 229 W N 1.545 122.969 121.300 0.207 0.000 3.167 229 W HA 0.767 5.427 4.660 0.000 0.000 0.324 229 W C -2.047 174.572 176.519 0.166 0.000 1.230 229 W CA -1.085 56.358 57.345 0.163 0.000 1.184 229 W CB 1.376 30.892 29.460 0.094 0.000 1.414 229 W HN 0.532 nan 8.180 nan 0.000 0.551 230 Q N 2.543 122.563 119.800 0.368 0.000 2.403 230 Q HA 0.328 4.668 4.340 0.000 0.000 0.267 230 Q C -1.858 174.252 176.000 0.184 0.000 0.991 230 Q CA -0.868 55.073 55.803 0.230 0.000 0.906 230 Q CB 2.584 31.392 28.738 0.117 0.000 1.422 230 Q HN 0.565 nan 8.270 nan 0.000 0.400 231 K N 1.325 121.813 120.400 0.147 0.000 2.206 231 K HA 0.563 4.883 4.320 0.000 0.000 0.264 231 K C -0.223 176.400 176.600 0.039 0.000 0.967 231 K CA -0.066 56.267 56.287 0.076 0.000 0.844 231 K CB 1.547 34.098 32.500 0.085 0.000 1.099 231 K HN 0.659 nan 8.250 nan 0.000 0.441 232 G N 3.360 112.152 108.800 -0.013 0.000 2.321 232 G HA2 0.092 4.052 3.960 0.000 0.000 0.237 232 G HA3 0.092 4.052 3.960 0.000 0.000 0.237 232 G C -0.126 174.787 174.900 0.021 0.000 1.282 232 G CA -0.032 45.065 45.100 -0.005 0.000 0.886 232 G HN 0.772 nan 8.290 nan 0.000 0.528 233 R N -0.015 120.504 120.500 0.030 0.000 3.963 233 R HA -0.132 4.208 4.340 0.000 0.000 0.394 233 R C 0.380 176.695 176.300 0.025 0.000 1.131 233 R CA 1.690 57.807 56.100 0.029 0.000 1.059 233 R CB -1.615 28.704 30.300 0.032 0.000 1.614 233 R HN 0.858 nan 8.270 nan 0.000 0.546 234 E N -0.210 120.007 120.200 0.029 0.000 2.370 234 E HA 0.358 4.708 4.350 0.000 0.000 0.259 234 E C -0.349 176.252 176.600 0.002 0.000 0.947 234 E CA -0.909 55.517 56.400 0.043 0.000 0.809 234 E CB 1.181 30.940 29.700 0.098 0.000 1.300 234 E HN -0.009 nan 8.360 nan 0.000 0.419 235 E N 0.854 121.037 120.200 -0.028 0.000 2.283 235 E HA 0.178 4.528 4.350 0.000 0.000 0.267 235 E C -0.527 175.930 176.600 -0.238 0.000 1.045 235 E CA -0.682 55.617 56.400 -0.169 0.000 0.884 235 E CB 1.103 30.643 29.700 -0.267 0.000 1.106 235 E HN 0.206 nan 8.360 nan 0.000 0.408 236 L N 2.239 123.231 121.223 -0.385 0.000 2.416 236 L HA 0.102 4.442 4.340 0.000 0.000 0.272 236 L C -1.135 175.357 176.870 -0.630 0.000 1.161 236 L CA 0.251 54.830 54.840 -0.435 0.000 0.845 236 L CB -0.126 41.549 42.059 -0.640 0.000 1.119 236 L HN 0.303 nan 8.230 nan 0.000 0.464 237 Y N 3.339 123.262 120.300 -0.629 0.000 2.446 237 Y HA 0.559 5.109 4.550 0.000 0.000 0.338 237 Y C -0.044 175.301 175.900 -0.925 0.000 1.055 237 Y CA -0.521 57.051 58.100 -0.879 0.000 1.101 237 Y CB 1.555 39.157 38.460 -1.431 0.000 1.221 237 Y HN 0.603 nan 8.280 nan 0.000 0.460 238 E N 1.726 121.565 120.200 -0.603 0.000 2.256 238 E HA 0.761 5.111 4.350 0.000 0.000 0.268 238 E C -1.771 174.617 176.600 -0.353 0.000 0.877 238 E CA -0.939 55.133 56.400 -0.546 0.000 0.757 238 E CB 1.420 30.902 29.700 -0.363 0.000 1.183 238 E HN 0.733 nan 8.360 nan 0.000 0.418 239 A N 2.826 125.481 122.820 -0.275 0.000 2.318 239 A HA 0.798 5.119 4.320 0.000 0.000 0.324 239 A C -0.928 176.712 177.584 0.094 0.000 1.170 239 A CA -0.280 51.794 52.037 0.062 0.000 0.810 239 A CB 1.450 20.544 19.000 0.157 0.000 1.198 239 A HN 0.560 nan 8.150 nan 0.000 0.484 240 A N 1.785 124.723 122.820 0.197 0.000 2.330 240 A HA 0.637 4.957 4.320 0.000 0.000 0.313 240 A C -1.232 176.343 177.584 -0.016 0.000 1.124 240 A CA -0.388 51.691 52.037 0.072 0.000 0.774 240 A CB 0.595 19.601 19.000 0.011 0.000 1.198 240 A HN 1.167 nan 8.150 nan 0.000 0.465 241 Y N 1.692 121.667 120.300 -0.540 0.000 2.335 241 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 241 Y C 0.759 176.312 175.900 -0.578 0.000 0.977 241 Y CA 0.107 57.643 58.100 -0.941 0.000 1.114 241 Y CB 1.792 39.144 38.460 -1.847 0.000 1.182 241 Y HN 0.653 nan 8.280 nan 0.000 0.463 242 G N 2.130 110.409 108.800 -0.867 0.000 4.424 242 G HA2 0.428 4.388 3.960 0.000 0.000 0.287 242 G HA3 0.428 4.388 3.960 0.000 0.000 0.287 242 G C 0.543 175.020 174.900 -0.705 0.000 1.023 242 G CA 0.064 44.799 45.100 -0.608 0.000 0.790 242 G HN 1.438 nan 8.290 nan 0.000 0.468 243 G N -0.362 107.643 108.800 -1.326 0.000 2.551 243 G HA2 0.206 4.166 3.960 0.000 0.000 0.186 243 G HA3 0.206 4.166 3.960 0.000 0.000 0.186 243 G C 0.195 174.518 174.900 -0.961 0.000 1.002 243 G CA 0.577 45.151 45.100 -0.875 0.000 0.723 243 G HN 1.720 nan 8.290 nan 0.000 0.481 244 S N -1.358 113.629 115.700 -1.187 0.000 2.595 244 S HA 0.589 5.059 4.470 0.000 0.000 0.270 244 S C -1.426 172.897 174.600 -0.461 0.000 1.145 244 S CA -0.918 56.950 58.200 -0.554 0.000 0.825 244 S CB 1.032 64.117 63.200 -0.191 0.000 1.107 244 S HN 0.645 nan 8.310 nan 0.000 0.461 245 W N 2.795 124.147 121.300 0.087 0.000 2.315 245 W HA 0.499 5.159 4.660 0.000 0.000 0.316 245 W C 0.925 177.500 176.519 0.094 0.000 1.211 245 W CA -0.063 57.377 57.345 0.157 0.000 1.201 245 W CB 0.846 30.504 29.460 0.330 0.000 1.184 245 W HN 0.913 nan 8.180 nan 0.000 0.544 246 N N 0.609 119.510 118.700 0.335 0.000 2.452 246 N HA 0.346 5.086 4.740 0.000 0.000 0.296 246 N C -0.567 175.096 175.510 0.255 0.000 1.304 246 N CA -0.460 52.718 53.050 0.213 0.000 0.956 246 N CB -0.364 38.206 38.487 0.137 0.000 1.106 246 N HN 0.168 nan 8.380 nan 0.000 0.555 247 T N 1.177 115.840 114.554 0.181 0.000 2.767 247 T HA 0.418 4.769 4.350 0.000 0.000 0.288 247 T C -2.438 172.369 174.700 0.180 0.000 0.963 247 T CA -0.805 61.399 62.100 0.174 0.000 1.019 247 T CB 1.044 69.984 68.868 0.121 0.000 0.923 247 T HN 0.405 nan 8.240 nan 0.000 0.468 248 P HA 0.335 nan 4.420 nan 0.000 0.264 248 P C -0.046 177.340 177.300 0.144 0.000 1.183 248 P CA 0.059 63.285 63.100 0.210 0.000 0.763 248 P CB 0.484 32.422 31.700 0.396 0.000 0.807 249 G N 1.498 110.305 108.800 0.011 0.000 2.605 249 G HA2 0.446 4.406 3.960 0.000 0.000 0.296 249 G HA3 0.446 4.406 3.960 0.000 0.000 0.296 249 G C -1.460 173.244 174.900 -0.327 0.000 1.304 249 G CA -0.642 44.411 45.100 -0.077 0.000 0.941 249 G HN 0.409 nan 8.290 nan 0.000 0.475 250 Q N -0.460 119.064 119.800 -0.461 0.000 2.230 250 Q HA 0.456 4.796 4.340 0.000 0.000 0.248 250 Q C -0.561 175.111 176.000 -0.546 0.000 0.915 250 Q CA -0.225 55.152 55.803 -0.710 0.000 0.900 250 Q CB 2.485 30.801 28.738 -0.703 0.000 1.229 250 Q HN 0.370 nan 8.270 nan 0.000 0.439 251 I N 3.397 123.536 120.570 -0.718 0.000 2.328 251 I HA 0.296 4.466 4.170 0.000 0.000 0.287 251 I C -0.367 175.221 176.117 -0.881 0.000 1.012 251 I CA -0.286 60.498 61.300 -0.861 0.000 1.195 251 I CB 0.577 37.751 38.000 -1.377 0.000 1.350 251 I HN 0.570 nan 8.210 nan 0.000 0.464 252 K N 3.937 124.037 120.400 -0.500 0.000 2.548 252 K HA 0.544 4.864 4.320 0.000 0.000 0.282 252 K C -1.751 174.936 176.600 0.145 0.000 1.006 252 K CA -1.012 55.175 56.287 -0.167 0.000 0.892 252 K CB 2.362 34.783 32.500 -0.131 0.000 1.499 252 K HN 0.154 nan 8.250 nan 0.000 0.433 253 D N 0.220 120.803 120.400 0.304 0.000 2.492 253 D HA 0.343 4.983 4.640 0.000 0.000 0.248 253 D C 0.535 176.903 176.300 0.114 0.000 1.101 253 D CA -0.466 53.673 54.000 0.232 0.000 0.840 253 D CB 2.040 42.986 40.800 0.243 0.000 1.209 253 D HN 0.656 nan 8.370 nan 0.000 0.524 254 A N 2.801 125.665 122.820 0.074 0.000 1.978 254 A HA -0.159 4.162 4.320 0.000 0.000 0.220 254 A C 1.821 179.428 177.584 0.038 0.000 1.170 254 A CA 1.993 54.056 52.037 0.044 0.000 0.636 254 A CB -0.307 18.713 19.000 0.033 0.000 0.810 254 A HN 0.569 nan 8.150 nan 0.000 0.448 255 S N -1.761 113.964 115.700 0.041 0.000 2.593 255 S HA 0.221 4.691 4.470 0.000 0.000 0.217 255 S C 0.772 175.387 174.600 0.024 0.000 0.966 255 S CA -0.201 58.016 58.200 0.028 0.000 0.914 255 S CB 0.030 63.244 63.200 0.023 0.000 0.776 255 S HN 0.477 nan 8.310 nan 0.000 0.523 256 R N 1.494 122.016 120.500 0.035 0.000 2.687 256 R HA 0.331 4.671 4.340 0.000 0.000 0.264 256 R C -3.221 173.105 176.300 0.043 0.000 1.715 256 R CA -1.390 54.726 56.100 0.027 0.000 1.633 256 R CB 1.186 31.488 30.300 0.003 0.000 1.353 256 R HN 0.273 nan 8.270 nan 0.000 0.653 257 P HA -0.032 nan 4.420 nan 0.000 0.269 257 P C -0.001 177.312 177.300 0.021 0.000 1.209 257 P CA 0.330 63.447 63.100 0.028 0.000 0.776 257 P CB 0.612 32.322 31.700 0.017 0.000 0.876 258 T N 0.803 115.363 114.554 0.010 0.000 3.107 258 T HA -0.144 4.206 4.350 0.000 0.000 0.431 258 T C -1.139 173.562 174.700 0.003 0.000 0.773 258 T CA 0.034 62.133 62.100 -0.003 0.000 2.334 258 T CB -1.614 67.257 68.868 0.005 0.000 1.592 258 T HN 0.437 nan 8.240 nan 0.000 0.542 259 P HA -0.004 nan 4.420 nan 0.000 0.230 259 P C 0.763 178.140 177.300 0.128 0.000 1.158 259 P CA 0.747 63.870 63.100 0.039 0.000 0.769 259 P CB -0.050 31.662 31.700 0.021 0.000 0.807 260 S N -0.354 115.375 115.700 0.049 0.000 2.632 260 S HA 0.392 4.863 4.470 0.000 0.000 0.271 260 S C 0.207 174.886 174.600 0.132 0.000 1.260 260 S CA -0.837 57.473 58.200 0.184 0.000 1.010 260 S CB 0.607 63.883 63.200 0.126 0.000 0.965 260 S HN -0.060 nan 8.310 nan 0.000 0.534 261 L N 1.596 122.917 121.223 0.163 0.000 2.439 261 L HA 0.434 4.774 4.340 0.000 0.000 0.261 261 L C -2.186 174.762 176.870 0.129 0.000 1.153 261 L CA -2.472 52.459 54.840 0.151 0.000 0.808 261 L CB 0.428 42.633 42.059 0.244 0.000 1.126 261 L HN 0.459 nan 8.230 nan 0.000 0.460 262 P HA 0.017 nan 4.420 nan 0.000 0.269 262 P C -0.653 176.653 177.300 0.011 0.000 1.215 262 P CA 0.088 63.230 63.100 0.070 0.000 0.780 262 P CB 0.308 32.059 31.700 0.084 0.000 0.898 263 D N -1.812 118.529 120.400 -0.098 0.000 2.983 263 D HA -0.136 4.504 4.640 0.000 0.000 0.225 263 D C 0.269 176.265 176.300 -0.506 0.000 1.174 263 D CA 1.410 55.260 54.000 -0.251 0.000 0.831 263 D CB -1.783 38.910 40.800 -0.179 0.000 1.104 263 D HN 0.522 nan 8.370 nan 0.000 0.421 264 T N -2.920 111.374 114.554 -0.433 0.000 2.884 264 T HA 0.707 5.058 4.350 0.000 0.000 0.277 264 T C 0.273 174.542 174.700 -0.719 0.000 0.976 264 T CA -0.747 61.064 62.100 -0.480 0.000 0.956 264 T CB 1.482 70.294 68.868 -0.093 0.000 1.113 264 T HN -0.011 nan 8.240 nan 0.000 0.554 265 F N -0.270 119.755 119.950 0.124 0.000 2.618 265 F HA 0.755 5.282 4.527 0.000 0.000 0.332 265 F C 0.181 176.128 175.800 0.246 0.000 1.061 265 F CA -1.417 56.690 58.000 0.178 0.000 0.974 265 F CB 1.585 40.687 39.000 0.170 0.000 1.310 265 F HN 0.760 nan 8.300 nan 0.000 0.491 266 I N -0.478 120.368 120.570 0.459 0.000 3.145 266 I HA 1.024 5.194 4.170 0.000 0.000 0.313 266 I C -1.311 175.053 176.117 0.411 0.000 1.122 266 I CA -1.172 60.379 61.300 0.419 0.000 0.987 266 I CB 2.215 40.424 38.000 0.349 0.000 1.236 266 I HN 0.651 nan 8.210 nan 0.000 0.453 267 A N 1.680 124.754 122.820 0.424 0.000 2.594 267 A HA 0.960 5.280 4.320 0.000 0.000 0.295 267 A C -1.309 176.554 177.584 0.466 0.000 1.071 267 A CA -0.252 52.033 52.037 0.414 0.000 0.685 267 A CB 1.623 20.842 19.000 0.365 0.000 1.285 267 A HN 1.497 nan 8.150 nan 0.000 0.405 268 A N 1.004 124.076 122.820 0.421 0.000 2.498 268 A HA 0.883 5.203 4.320 0.000 0.000 0.298 268 A C -0.652 177.179 177.584 0.413 0.000 1.075 268 A CA -0.198 52.070 52.037 0.384 0.000 0.714 268 A CB 1.167 20.331 19.000 0.274 0.000 1.299 268 A HN 1.463 nan 8.150 nan 0.000 0.407 269 N N -0.724 118.217 118.700 0.401 0.000 2.697 269 N HA 0.815 5.555 4.740 0.000 0.000 0.272 269 N C -0.908 174.773 175.510 0.286 0.000 1.381 269 N CA -0.213 53.058 53.050 0.368 0.000 0.797 269 N CB 2.175 40.905 38.487 0.405 0.000 1.523 269 N HN 0.973 nan 8.380 nan 0.000 0.518 270 S N -0.952 114.898 115.700 0.250 0.000 2.567 270 S HA 0.729 5.199 4.470 0.000 0.000 0.270 270 S C -1.307 173.385 174.600 0.154 0.000 1.152 270 S CA -0.595 57.699 58.200 0.156 0.000 0.835 270 S CB 1.215 64.498 63.200 0.139 0.000 1.115 270 S HN 1.208 nan 8.310 nan 0.000 0.459 271 S N 0.083 115.826 115.700 0.072 0.000 2.615 271 S HA 0.876 5.347 4.470 0.000 0.000 0.268 271 S C 0.568 175.179 174.600 0.018 0.000 1.146 271 S CA 0.030 58.288 58.200 0.096 0.000 0.818 271 S CB 0.341 63.612 63.200 0.118 0.000 1.111 271 S HN 2.771 nan 8.310 nan 0.000 0.465 272 G N 1.568 110.404 108.800 0.059 0.000 2.564 272 G HA2 -0.149 3.811 3.960 0.000 0.000 0.273 272 G HA3 -0.149 3.811 3.960 0.000 0.000 0.273 272 G C -0.313 174.575 174.900 -0.020 0.000 1.242 272 G CA 0.407 45.525 45.100 0.030 0.000 0.951 272 G HN 1.592 nan 8.290 nan 0.000 0.564 273 N N -0.285 118.388 118.700 -0.045 0.000 2.710 273 N HA 0.490 5.230 4.740 0.000 0.000 0.244 273 N C -1.673 173.796 175.510 -0.069 0.000 1.321 273 N CA -0.272 52.732 53.050 -0.077 0.000 0.758 273 N CB 0.729 39.273 38.487 0.096 0.000 1.284 273 N HN 0.987 nan 8.380 nan 0.000 0.530 274 I N 1.304 121.781 120.570 -0.154 0.000 2.644 274 I HA 0.481 4.652 4.170 0.000 0.000 0.291 274 I C -1.571 174.427 176.117 -0.198 0.000 1.180 274 I CA -0.493 60.562 61.300 -0.409 0.000 1.040 274 I CB 1.872 39.192 38.000 -1.134 0.000 1.255 274 I HN 0.128 nan 8.210 nan 0.000 0.422 275 D N 8.235 128.536 120.400 -0.166 0.000 2.375 275 D HA 0.604 5.244 4.640 0.000 0.000 0.247 275 D C -0.713 175.565 176.300 -0.037 0.000 1.061 275 D CA 0.083 54.059 54.000 -0.040 0.000 0.834 275 D CB 2.305 43.085 40.800 -0.034 0.000 1.247 275 D HN 0.387 nan 8.370 nan 0.000 0.489 276 I N 0.680 121.269 120.570 0.032 0.000 2.582 276 I HA 0.305 4.475 4.170 0.000 0.000 0.292 276 I C -0.375 175.835 176.117 0.155 0.000 1.066 276 I CA -0.604 60.740 61.300 0.073 0.000 1.053 276 I CB 2.196 40.206 38.000 0.018 0.000 1.241 276 I HN 0.041 nan 8.210 nan 0.000 0.421 277 S N 3.919 119.724 115.700 0.176 0.000 2.538 277 S HA 0.654 5.124 4.470 0.000 0.000 0.288 277 S C -0.765 173.843 174.600 0.013 0.000 1.108 277 S CA -0.625 57.616 58.200 0.069 0.000 0.971 277 S CB 2.460 65.630 63.200 -0.050 0.000 1.041 277 S HN 0.296 nan 8.310 nan 0.000 0.483 278 V N 3.907 123.794 119.914 -0.045 0.000 2.407 278 V HA 0.514 4.634 4.120 0.000 0.000 0.291 278 V C -1.150 174.961 176.094 0.028 0.000 1.018 278 V CA -0.605 61.692 62.300 -0.005 0.000 0.842 278 V CB 0.663 32.383 31.823 -0.173 0.000 0.996 278 V HN 0.787 nan 8.190 nan 0.000 0.426 279 F N 5.586 125.692 119.950 0.260 0.000 2.379 279 F HA 0.817 5.344 4.527 0.000 0.000 0.332 279 F C 0.036 176.037 175.800 0.335 0.000 1.096 279 F CA -0.566 57.553 58.000 0.199 0.000 1.105 279 F CB 1.331 40.377 39.000 0.076 0.000 1.189 279 F HN 0.549 nan 8.300 nan 0.000 0.515 280 F N -0.685 119.433 119.950 0.280 0.000 2.685 280 F HA 0.535 5.062 4.527 0.000 0.000 0.315 280 F C -1.371 174.552 175.800 0.205 0.000 1.126 280 F CA -1.313 56.825 58.000 0.229 0.000 0.950 280 F CB 1.634 40.747 39.000 0.189 0.000 1.360 280 F HN 0.419 nan 8.300 nan 0.000 0.469 281 Q N 1.900 121.898 119.800 0.329 0.000 2.325 281 Q HA 0.772 5.112 4.340 0.000 0.000 0.262 281 Q C -1.216 174.913 176.000 0.214 0.000 0.968 281 Q CA -0.696 55.215 55.803 0.181 0.000 0.877 281 Q CB 1.735 30.503 28.738 0.051 0.000 1.253 281 Q HN 1.055 nan 8.270 nan 0.000 0.448 282 A N 2.700 125.580 122.820 0.100 0.000 2.414 282 A HA 0.625 4.946 4.320 0.000 0.000 0.278 282 A C -0.572 177.036 177.584 0.040 0.000 1.228 282 A CA -0.622 51.491 52.037 0.127 0.000 0.857 282 A CB 1.449 20.530 19.000 0.134 0.000 1.389 282 A HN 0.701 nan 8.150 nan 0.000 0.452 283 S N -1.610 114.104 115.700 0.024 0.000 2.558 283 S HA 0.425 4.895 4.470 0.000 0.000 0.291 283 S C 1.027 175.600 174.600 -0.045 0.000 1.306 283 S CA 1.330 59.514 58.200 -0.028 0.000 1.056 283 S CB 0.178 63.363 63.200 -0.024 0.000 0.836 283 S HN 2.224 nan 8.310 nan 0.000 0.504 284 G N 3.384 112.140 108.800 -0.073 0.000 4.455 284 G HA2 -0.074 3.886 3.960 0.000 0.000 0.182 284 G HA3 -0.074 3.886 3.960 0.000 0.000 0.182 284 G C -0.374 174.461 174.900 -0.108 0.000 1.631 284 G CA -0.021 45.031 45.100 -0.081 0.000 0.878 284 G HN 0.900 nan 8.290 nan 0.000 0.295 285 V N 3.450 123.313 119.914 -0.085 0.000 2.470 285 V HA 0.534 4.654 4.120 0.000 0.000 0.276 285 V C 0.671 176.798 176.094 0.055 0.000 1.040 285 V CA 0.444 62.720 62.300 -0.041 0.000 1.008 285 V CB 0.806 32.587 31.823 -0.070 0.000 0.990 285 V HN 0.900 nan 8.190 nan 0.000 0.477 286 S N 5.617 121.342 115.700 0.043 0.000 2.621 286 S HA 0.782 5.253 4.470 0.000 0.000 0.302 286 S C -0.850 173.786 174.600 0.060 0.000 1.093 286 S CA -0.885 57.325 58.200 0.018 0.000 1.017 286 S CB 2.009 65.153 63.200 -0.093 0.000 1.077 286 S HN 0.492 nan 8.310 nan 0.000 0.517 287 L N 1.984 123.102 121.223 -0.175 0.000 2.276 287 L HA 0.511 4.851 4.340 0.000 0.000 0.286 287 L C -0.373 176.252 176.870 -0.408 0.000 1.024 287 L CA 0.106 54.764 54.840 -0.303 0.000 0.826 287 L CB 0.441 42.004 42.059 -0.826 0.000 1.211 287 L HN 0.851 nan 8.230 nan 0.000 0.422 288 Q N 3.479 122.947 119.800 -0.554 0.000 2.418 288 Q HA 0.672 5.012 4.340 0.000 0.000 0.276 288 Q C -1.343 174.241 176.000 -0.692 0.000 1.081 288 Q CA -0.907 54.464 55.803 -0.721 0.000 0.864 288 Q CB 2.582 30.724 28.738 -0.993 0.000 1.384 288 Q HN 0.697 nan 8.270 nan 0.000 0.467 289 Q N -0.653 118.851 119.800 -0.494 0.000 2.340 289 Q HA 0.479 4.819 4.340 0.000 0.000 0.276 289 Q C -1.743 174.210 176.000 -0.078 0.000 1.048 289 Q CA -0.777 54.827 55.803 -0.332 0.000 0.832 289 Q CB 1.421 29.818 28.738 -0.567 0.000 1.373 289 Q HN 0.474 nan 8.270 nan 0.000 0.409 290 W N 2.443 123.814 121.300 0.117 0.000 2.365 290 W HA 0.323 4.983 4.660 0.000 0.000 0.316 290 W C -0.239 176.444 176.519 0.273 0.000 1.164 290 W CA -0.013 57.474 57.345 0.238 0.000 1.204 290 W CB 1.660 31.215 29.460 0.159 0.000 1.213 290 W HN 0.597 nan 8.180 nan 0.000 0.539 291 Q N 3.785 123.910 119.800 0.540 0.000 2.365 291 Q HA 0.368 4.708 4.340 0.000 0.000 0.269 291 Q C -1.115 174.983 176.000 0.163 0.000 1.061 291 Q CA -0.960 55.025 55.803 0.303 0.000 0.816 291 Q CB 2.372 31.180 28.738 0.115 0.000 1.325 291 Q HN 0.639 nan 8.270 nan 0.000 0.446 292 W N 5.598 126.653 121.300 -0.409 0.000 2.429 292 W HA 0.458 5.118 4.660 0.000 0.000 0.314 292 W C -1.825 174.418 176.519 -0.460 0.000 1.062 292 W CA -1.023 55.800 57.345 -0.869 0.000 1.211 292 W CB 1.190 29.794 29.460 -1.427 0.000 1.305 292 W HN 0.616 nan 8.180 nan 0.000 0.476 293 I N 5.988 125.871 120.570 -1.145 0.000 2.460 293 I HA -0.009 4.161 4.170 0.000 0.000 0.277 293 I C 0.834 176.194 176.117 -1.262 0.000 1.057 293 I CA -0.667 60.114 61.300 -0.865 0.000 1.179 293 I CB 0.438 38.148 38.000 -0.484 0.000 1.329 293 I HN 0.392 nan 8.210 nan 0.000 0.478 294 S N 4.026 119.010 115.700 -1.194 0.000 2.953 294 S HA 0.120 4.590 4.470 0.000 0.000 0.348 294 S C 1.450 175.775 174.600 -0.459 0.000 1.215 294 S CA 1.681 59.510 58.200 -0.618 0.000 1.019 294 S CB 0.050 63.263 63.200 0.021 0.000 0.726 294 S HN 1.123 nan 8.310 nan 0.000 0.503 295 G N 5.835 114.431 108.800 -0.340 0.000 3.206 295 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 295 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 295 G C 1.049 175.787 174.900 -0.269 0.000 1.350 295 G CA 0.566 45.551 45.100 -0.191 0.000 0.836 295 G HN 0.625 nan 8.290 nan 0.000 0.548 296 K N 1.417 121.585 120.400 -0.386 0.000 1.968 296 K HA 0.444 4.765 4.320 0.000 0.000 0.215 296 K C 1.601 177.991 176.600 -0.349 0.000 1.040 296 K CA 1.976 58.077 56.287 -0.309 0.000 0.959 296 K CB -1.092 31.227 32.500 -0.302 0.000 0.740 296 K HN 1.821 nan 8.250 nan 0.000 0.443 297 G N -1.188 107.261 108.800 -0.586 0.000 2.351 297 G HA2 0.165 4.125 3.960 0.000 0.000 0.279 297 G HA3 0.165 4.125 3.960 0.000 0.000 0.279 297 G C -1.768 172.912 174.900 -0.367 0.000 1.297 297 G CA -0.888 43.940 45.100 -0.453 0.000 0.886 297 G HN 0.160 nan 8.290 nan 0.000 0.493 298 W N 1.534 122.891 121.300 0.094 0.000 2.376 298 W HA 0.650 5.310 4.660 0.000 0.000 0.322 298 W C 0.655 177.342 176.519 0.280 0.000 1.160 298 W CA 0.495 57.981 57.345 0.234 0.000 1.218 298 W CB 1.997 31.587 29.460 0.217 0.000 1.205 298 W HN 0.864 nan 8.180 nan 0.000 0.559 299 S N 1.720 117.780 115.700 0.601 0.000 2.550 299 S HA 0.597 5.067 4.470 0.000 0.000 0.270 299 S C -1.057 173.699 174.600 0.261 0.000 1.145 299 S CA -1.038 57.396 58.200 0.389 0.000 0.852 299 S CB 0.982 64.277 63.200 0.159 0.000 1.119 299 S HN 0.375 nan 8.310 nan 0.000 0.465 300 I N 2.539 123.054 120.570 -0.091 0.000 2.471 300 I HA 0.427 4.597 4.170 0.000 0.000 0.286 300 I C 1.271 177.322 176.117 -0.110 0.000 1.079 300 I CA 0.083 61.190 61.300 -0.322 0.000 1.398 300 I CB 0.598 38.302 38.000 -0.493 0.000 1.403 300 I HN 0.952 nan 8.210 nan 0.000 0.530 301 G N 4.141 112.898 108.800 -0.071 0.000 2.606 301 G HA2 0.642 4.602 3.960 0.000 0.000 0.262 301 G HA3 0.642 4.602 3.960 0.000 0.000 0.262 301 G C -0.270 174.620 174.900 -0.017 0.000 1.394 301 G CA -0.529 44.564 45.100 -0.013 0.000 1.044 301 G HN 0.772 nan 8.290 nan 0.000 0.553 302 A N -1.377 121.480 122.820 0.062 0.000 2.507 302 A HA 0.435 4.755 4.320 0.000 0.000 0.235 302 A C 0.309 177.905 177.584 0.020 0.000 1.070 302 A CA -0.068 52.022 52.037 0.088 0.000 0.768 302 A CB 0.116 19.243 19.000 0.212 0.000 1.011 302 A HN 0.779 nan 8.150 nan 0.000 0.502 303 V N 2.530 122.418 119.914 -0.043 0.000 2.546 303 V HA 0.241 4.361 4.120 0.000 0.000 0.284 303 V C 0.323 176.274 176.094 -0.239 0.000 1.050 303 V CA -0.450 61.749 62.300 -0.168 0.000 0.981 303 V CB 1.288 33.024 31.823 -0.144 0.000 0.990 303 V HN 0.586 nan 8.190 nan 0.000 0.474 304 V N 7.474 127.100 119.914 -0.480 0.000 2.498 304 V HA 0.266 4.386 4.120 0.000 0.000 0.279 304 V C -1.843 173.990 176.094 -0.435 0.000 1.048 304 V CA -1.547 60.349 62.300 -0.672 0.000 0.967 304 V CB 1.304 32.499 31.823 -1.048 0.000 0.988 304 V HN 0.794 nan 8.190 nan 0.000 0.473 305 P HA 0.151 nan 4.420 nan 0.000 0.271 305 P C 0.153 177.305 177.300 -0.246 0.000 1.220 305 P CA 0.050 63.043 63.100 -0.179 0.000 0.768 305 P CB 0.816 32.484 31.700 -0.054 0.000 0.848 306 T N -0.698 113.708 114.554 -0.247 0.000 3.339 306 T HA 0.519 4.869 4.350 0.000 0.000 0.292 306 T C 0.605 175.291 174.700 -0.024 0.000 1.012 306 T CA -0.011 61.938 62.100 -0.252 0.000 0.937 306 T CB -0.657 67.839 68.868 -0.620 0.000 1.164 306 T HN 0.787 nan 8.240 nan 0.000 0.509 307 G N 0.819 109.615 108.800 -0.008 0.000 2.781 307 G HA2 0.079 4.039 3.960 0.000 0.000 0.683 307 G HA3 0.079 4.039 3.960 0.000 0.000 0.683 307 G C -0.651 174.251 174.900 0.002 0.000 1.390 307 G CA -0.567 44.542 45.100 0.016 0.000 0.850 307 G HN 0.673 nan 8.290 nan 0.000 0.557 308 T N 3.447 118.013 114.554 0.020 0.000 2.937 308 T HA 0.665 5.015 4.350 0.000 0.000 0.297 308 T C -2.141 172.600 174.700 0.069 0.000 0.991 308 T CA -0.364 61.755 62.100 0.031 0.000 0.990 308 T CB 2.481 71.382 68.868 0.056 0.000 0.991 308 T HN 0.732 nan 8.240 nan 0.000 0.440 309 P HA 0.399 nan 4.420 nan 0.000 0.272 309 P C -0.510 176.932 177.300 0.237 0.000 1.230 309 P CA -0.543 62.640 63.100 0.138 0.000 0.788 309 P CB 0.538 32.311 31.700 0.121 0.000 0.949 310 A N 0.809 123.733 122.820 0.173 0.000 2.511 310 A HA 0.440 4.760 4.320 0.000 0.000 0.242 310 A C 1.365 179.037 177.584 0.146 0.000 1.069 310 A CA 0.708 52.824 52.037 0.131 0.000 0.763 310 A CB -1.298 17.747 19.000 0.074 0.000 1.001 310 A HN 0.928 nan 8.150 nan 0.000 0.498 311 G N 0.408 109.233 108.800 0.041 0.000 2.179 311 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 311 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 311 G C -0.200 174.466 174.900 -0.389 0.000 0.990 311 G CA 0.194 45.195 45.100 -0.165 0.000 0.646 311 G HN 0.810 nan 8.290 nan 0.000 0.517 312 W N 0.000 121.301 121.300 0.001 0.000 2.388 312 W HA 0.000 4.660 4.660 0.000 0.000 0.303 312 W CA 0.000 57.345 57.345 0.000 0.000 1.226 312 W CB 0.000 29.461 29.460 0.001 0.000 1.126 312 W HN 0.000 nan 8.180 nan 0.000 0.535