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 2os7_1_F DATA FIRST_RESID 6 DATA SEQUENCE KFASKEYGVT IGESRIIYPL DAAGVMVSVK NTQDYPVLIQ SRIYXXXXXX DATA SEQUENCE XXXXPFVVTP PLFRLDAKQQ NSLRIAXXXX XXPRDKESLK WLcVKGIPXX DATA SEQUENCE XXXXXXXXXX XXQKFNPDKD VGVFVQFAIN NcIKLLVRPN ELKGTPIQFA DATA SEQUENCE ENLSWKVDGG KLIAENPSPF YMNIGELTFG GKSIPSHYIP PKSTWAFDLX DATA SEQUENCE XXXXXXXNVS WRIINDQGGL DRLYSKNV 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.693 176.600 0.155 0.000 0.988 6 K CA 0.000 56.352 56.287 0.108 0.000 0.838 6 K CB 0.000 32.536 32.500 0.061 0.000 1.064 7 F N 1.684 121.639 119.950 0.009 0.000 2.547 7 F HA 0.705 5.231 4.527 -0.002 0.000 0.316 7 F C -1.160 174.644 175.800 0.007 0.000 1.121 7 F CA -0.349 57.656 58.000 0.009 0.000 0.911 7 F CB 1.676 40.682 39.000 0.011 0.000 1.179 7 F HN 0.559 nan 8.300 nan 0.000 0.443 8 A N 3.641 126.324 122.820 -0.229 0.000 2.393 8 A HA 0.808 5.127 4.320 -0.002 0.000 0.306 8 A C -1.244 176.228 177.584 -0.186 0.000 1.050 8 A CA -0.245 51.738 52.037 -0.090 0.000 0.724 8 A CB 1.387 20.346 19.000 -0.069 0.000 1.248 8 A HN 0.995 nan 8.150 nan 0.000 0.424 9 S N 1.594 117.287 115.700 -0.011 0.000 2.541 9 S HA 0.785 5.254 4.470 -0.002 0.000 0.271 9 S C -1.041 173.544 174.600 -0.025 0.000 1.133 9 S CA -0.848 57.342 58.200 -0.016 0.000 0.876 9 S CB 1.661 64.909 63.200 0.080 0.000 1.105 9 S HN 0.689 nan 8.310 nan 0.000 0.470 10 K N 0.510 120.873 120.400 -0.061 0.000 2.340 10 K HA 0.564 4.883 4.320 -0.002 0.000 0.244 10 K C -1.166 175.245 176.600 -0.315 0.000 0.973 10 K CA -0.687 55.462 56.287 -0.229 0.000 0.828 10 K CB 2.315 34.614 32.500 -0.336 0.000 1.226 10 K HN 0.792 nan 8.250 nan 0.000 0.437 11 E N 1.658 121.568 120.200 -0.484 0.000 2.210 11 E HA 0.310 4.659 4.350 -0.002 0.000 0.266 11 E C -1.700 174.575 176.600 -0.543 0.000 0.883 11 E CA -0.638 55.561 56.400 -0.334 0.000 0.761 11 E CB 0.963 30.552 29.700 -0.184 0.000 1.156 11 E HN 0.386 nan 8.360 nan 0.000 0.412 12 Y N 2.030 122.324 120.300 -0.010 0.000 2.338 12 Y HA 0.711 5.260 4.550 -0.001 0.000 0.333 12 Y C 0.504 176.401 175.900 -0.005 0.000 0.968 12 Y CA -0.468 57.628 58.100 -0.006 0.000 1.123 12 Y CB 2.509 40.965 38.460 -0.006 0.000 1.165 12 Y HN 0.681 nan 8.280 nan 0.000 0.452 13 G N 0.577 109.451 108.800 0.125 0.000 2.313 13 G HA2 0.492 4.451 3.960 -0.002 0.000 0.296 13 G HA3 0.492 4.451 3.960 -0.002 0.000 0.296 13 G C -1.954 172.977 174.900 0.052 0.000 1.356 13 G CA -0.428 44.717 45.100 0.075 0.000 0.833 13 G HN 0.901 nan 8.290 nan 0.000 0.552 14 V N -2.912 117.027 119.914 0.042 0.000 2.962 14 V HA 0.895 5.014 4.120 -0.002 0.000 0.313 14 V C 0.034 176.147 176.094 0.032 0.000 1.099 14 V CA -0.838 61.484 62.300 0.037 0.000 0.971 14 V CB 1.562 33.409 31.823 0.039 0.000 1.028 14 V HN 0.918 nan 8.190 nan 0.000 0.430 15 T N 4.076 118.650 114.554 0.034 0.000 2.761 15 T HA 0.549 4.898 4.350 -0.002 0.000 0.296 15 T C 0.002 174.725 174.700 0.038 0.000 0.934 15 T CA 0.288 62.410 62.100 0.037 0.000 1.091 15 T CB -0.025 68.868 68.868 0.042 0.000 0.896 15 T HN 0.550 nan 8.240 nan 0.000 0.515 16 I N 3.843 124.434 120.570 0.035 0.000 2.325 16 I HA 0.456 4.625 4.170 -0.002 0.000 0.291 16 I C 1.288 177.426 176.117 0.036 0.000 1.019 16 I CA -0.033 61.287 61.300 0.033 0.000 1.302 16 I CB 0.469 38.486 38.000 0.028 0.000 1.401 16 I HN 0.889 nan 8.210 nan 0.000 0.485 17 G N 4.646 113.469 108.800 0.038 0.000 2.601 17 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.261 17 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.261 17 G C -0.275 174.652 174.900 0.044 0.000 1.289 17 G CA 0.159 45.283 45.100 0.040 0.000 0.920 17 G HN 0.925 nan 8.290 nan 0.000 0.571 18 E N -0.971 119.253 120.200 0.039 0.000 2.221 18 E HA 0.858 5.207 4.350 -0.002 0.000 0.268 18 E C 0.285 176.899 176.600 0.023 0.000 0.933 18 E CA 0.206 56.626 56.400 0.034 0.000 0.809 18 E CB 1.767 31.482 29.700 0.026 0.000 1.190 18 E HN 2.229 nan 8.360 nan 0.000 0.406 19 S N 0.616 116.328 115.700 0.020 0.000 2.547 19 S HA 0.851 5.319 4.470 -0.002 0.000 0.281 19 S C -0.312 174.275 174.600 -0.021 0.000 1.118 19 S CA -0.890 57.315 58.200 0.010 0.000 0.947 19 S CB 1.271 64.488 63.200 0.029 0.000 1.053 19 S HN 0.993 nan 8.310 nan 0.000 0.482 20 R N 0.872 121.348 120.500 -0.040 0.000 2.710 20 R HA 0.677 5.015 4.340 -0.002 0.000 0.270 20 R C -2.011 174.248 176.300 -0.067 0.000 1.021 20 R CA -0.962 55.084 56.100 -0.089 0.000 0.889 20 R CB 0.793 31.018 30.300 -0.125 0.000 1.243 20 R HN 0.538 nan 8.270 nan 0.000 0.464 21 I N 2.136 122.652 120.570 -0.090 0.000 2.377 21 I HA 0.331 4.500 4.170 -0.002 0.000 0.293 21 I C 0.063 176.140 176.117 -0.065 0.000 0.987 21 I CA -0.870 60.396 61.300 -0.058 0.000 1.185 21 I CB 1.816 39.792 38.000 -0.040 0.000 1.341 21 I HN 0.429 nan 8.210 nan 0.000 0.455 22 I N 6.401 126.949 120.570 -0.037 0.000 2.312 22 I HA 0.117 4.285 4.170 -0.002 0.000 0.291 22 I C -0.694 175.426 176.117 0.006 0.000 1.031 22 I CA -0.543 60.744 61.300 -0.021 0.000 1.293 22 I CB 0.139 38.132 38.000 -0.013 0.000 1.403 22 I HN 0.532 nan 8.210 nan 0.000 0.484 23 Y N 9.253 129.508 120.300 -0.075 0.000 2.477 23 Y HA 0.351 4.900 4.550 -0.002 0.000 0.349 23 Y C -2.155 173.760 175.900 0.024 0.000 0.977 23 Y CA -2.253 55.835 58.100 -0.020 0.000 1.214 23 Y CB 1.003 39.438 38.460 -0.041 0.000 1.124 23 Y HN 0.405 nan 8.280 nan 0.000 0.521 24 P HA -0.005 nan 4.420 nan 0.000 0.276 24 P C -0.682 176.637 177.300 0.032 0.000 1.264 24 P CA -0.241 62.818 63.100 -0.069 0.000 0.769 24 P CB 0.536 32.161 31.700 -0.125 0.000 0.840 25 L N 4.721 126.047 121.223 0.173 0.000 2.540 25 L HA 0.062 4.401 4.340 -0.002 0.000 0.276 25 L C -0.056 176.898 176.870 0.139 0.000 1.212 25 L CA 0.993 55.978 54.840 0.241 0.000 0.893 25 L CB -1.072 41.077 42.059 0.150 0.000 1.138 25 L HN 0.464 nan 8.230 nan 0.000 0.491 26 D N 3.218 123.723 120.400 0.175 0.000 3.729 26 D HA -0.080 4.559 4.640 -0.002 0.000 0.242 26 D C -0.662 175.663 176.300 0.041 0.000 1.091 26 D CA 1.290 55.343 54.000 0.089 0.000 1.096 26 D CB -1.059 39.764 40.800 0.039 0.000 0.901 26 D HN 0.942 nan 8.370 nan 0.000 0.416 27 A N 0.219 123.065 122.820 0.043 0.000 2.549 27 A HA 0.829 5.148 4.320 -0.002 0.000 0.297 27 A C 1.073 178.670 177.584 0.022 0.000 1.061 27 A CA -0.044 51.964 52.037 -0.048 0.000 0.690 27 A CB 1.546 20.413 19.000 -0.221 0.000 1.287 27 A HN 0.551 nan 8.150 nan 0.000 0.402 28 A N 0.866 123.690 122.820 0.007 0.000 1.997 28 A HA 0.371 4.690 4.320 -0.002 0.000 0.221 28 A C 1.463 179.097 177.584 0.084 0.000 1.172 28 A CA 2.741 54.798 52.037 0.034 0.000 0.645 28 A CB -0.431 18.575 19.000 0.009 0.000 0.813 28 A HN 2.698 nan 8.150 nan 0.000 0.454 29 G N -3.391 105.434 108.800 0.042 0.000 2.323 29 G HA2 0.506 4.465 3.960 -0.002 0.000 0.291 29 G HA3 0.506 4.465 3.960 -0.002 0.000 0.291 29 G C -0.905 173.960 174.900 -0.059 0.000 1.278 29 G CA 0.093 45.265 45.100 0.121 0.000 0.860 29 G HN 1.452 nan 8.290 nan 0.000 0.504 30 V N -2.809 117.143 119.914 0.063 0.000 3.040 30 V HA 0.911 5.030 4.120 -0.002 0.000 0.312 30 V C -0.175 175.945 176.094 0.044 0.000 1.115 30 V CA -1.196 61.102 62.300 -0.003 0.000 0.998 30 V CB 2.056 33.863 31.823 -0.026 0.000 1.042 30 V HN 0.895 nan 8.190 nan 0.000 0.433 31 M N 2.606 122.213 119.600 0.011 0.000 2.436 31 M HA 0.781 5.260 4.480 -0.002 0.000 0.331 31 M C -1.113 175.195 176.300 0.013 0.000 1.135 31 M CA -0.684 54.623 55.300 0.011 0.000 0.987 31 M CB 1.896 34.493 32.600 -0.005 0.000 1.687 31 M HN 0.601 nan 8.290 nan 0.000 0.445 32 V N 1.139 121.063 119.914 0.017 0.000 2.733 32 V HA 0.310 4.429 4.120 -0.002 0.000 0.306 32 V C -0.081 176.029 176.094 0.027 0.000 1.084 32 V CA -0.761 61.553 62.300 0.023 0.000 0.905 32 V CB 2.273 34.117 31.823 0.034 0.000 1.010 32 V HN 0.950 nan 8.190 nan 0.000 0.424 33 S N 2.710 118.427 115.700 0.029 0.000 2.549 33 S HA 0.532 5.001 4.470 -0.002 0.000 0.279 33 S C -0.278 174.360 174.600 0.064 0.000 1.321 33 S CA -0.278 57.946 58.200 0.040 0.000 1.054 33 S CB 1.042 64.261 63.200 0.032 0.000 0.899 33 S HN 0.511 nan 8.310 nan 0.000 0.497 34 V N 4.549 124.520 119.914 0.094 0.000 2.482 34 V HA 0.439 4.558 4.120 -0.002 0.000 0.295 34 V C -0.177 175.985 176.094 0.114 0.000 1.026 34 V CA -0.742 61.631 62.300 0.122 0.000 0.856 34 V CB 1.616 33.562 31.823 0.205 0.000 1.001 34 V HN 0.745 nan 8.190 nan 0.000 0.424 35 K N 3.567 124.009 120.400 0.071 0.000 2.244 35 K HA 0.494 4.813 4.320 -0.002 0.000 0.260 35 K C -0.401 176.213 176.600 0.022 0.000 0.951 35 K CA -0.645 55.671 56.287 0.048 0.000 0.826 35 K CB 1.193 33.713 32.500 0.033 0.000 1.108 35 K HN 0.682 nan 8.250 nan 0.000 0.433 36 N N 2.163 120.864 118.700 0.002 0.000 2.414 36 N HA 0.052 4.791 4.740 -0.002 0.000 0.256 36 N C 0.118 175.594 175.510 -0.058 0.000 1.029 36 N CA -0.177 52.846 53.050 -0.045 0.000 0.948 36 N CB 1.347 39.789 38.487 -0.076 0.000 1.102 36 N HN 0.659 nan 8.380 nan 0.000 0.496 37 T N -0.539 113.978 114.554 -0.062 0.000 3.040 37 T HA 0.161 4.510 4.350 -0.002 0.000 0.250 37 T C 0.649 175.296 174.700 -0.089 0.000 1.058 37 T CA -0.123 61.946 62.100 -0.051 0.000 0.988 37 T CB 0.073 68.932 68.868 -0.016 0.000 0.993 37 T HN 0.284 nan 8.240 nan 0.000 0.519 38 Q N 3.018 122.706 119.800 -0.186 0.000 2.524 38 Q HA 0.183 4.522 4.340 -0.002 0.000 0.246 38 Q C 0.358 176.178 176.000 -0.300 0.000 1.063 38 Q CA 0.324 55.921 55.803 -0.342 0.000 0.945 38 Q CB 0.444 28.645 28.738 -0.894 0.000 1.292 38 Q HN 0.623 nan 8.270 nan 0.000 0.518 39 D N -1.324 118.942 120.400 -0.224 0.000 2.463 39 D HA 0.089 4.728 4.640 -0.002 0.000 0.224 39 D C -0.369 175.947 176.300 0.027 0.000 1.174 39 D CA -0.193 53.772 54.000 -0.057 0.000 0.829 39 D CB -0.464 40.356 40.800 0.033 0.000 0.993 39 D HN 0.392 nan 8.370 nan 0.000 0.497 40 Y N -3.125 117.171 120.300 -0.005 0.000 2.570 40 Y HA 0.763 5.312 4.550 -0.002 0.000 0.345 40 Y C -2.987 172.894 175.900 -0.033 0.000 1.014 40 Y CA -3.736 54.351 58.100 -0.021 0.000 1.063 40 Y CB 0.207 38.646 38.460 -0.036 0.000 1.272 40 Y HN -0.363 nan 8.280 nan 0.000 0.477 41 P HA 0.090 nan 4.420 nan 0.000 0.265 41 P C -0.796 176.578 177.300 0.122 0.000 1.187 41 P CA 0.116 63.271 63.100 0.092 0.000 0.766 41 P CB 0.626 32.370 31.700 0.074 0.000 0.820 42 V N 1.183 121.097 119.914 -0.000 0.000 3.040 42 V HA 0.453 4.571 4.120 -0.002 0.000 0.312 42 V C -0.630 175.402 176.094 -0.104 0.000 1.115 42 V CA -1.083 61.203 62.300 -0.023 0.000 0.998 42 V CB 2.393 34.182 31.823 -0.057 0.000 1.042 42 V HN 0.302 nan 8.190 nan 0.000 0.433 43 L N 3.778 124.941 121.223 -0.099 0.000 2.257 43 L HA 0.491 4.829 4.340 -0.002 0.000 0.290 43 L C -0.748 176.004 176.870 -0.197 0.000 1.044 43 L CA -0.213 54.540 54.840 -0.146 0.000 0.810 43 L CB 1.077 43.090 42.059 -0.077 0.000 1.193 43 L HN 0.569 nan 8.230 nan 0.000 0.425 44 I N 4.628 124.968 120.570 -0.384 0.000 2.331 44 I HA 0.299 4.468 4.170 -0.002 0.000 0.292 44 I C 0.072 176.069 176.117 -0.200 0.000 0.998 44 I CA -0.316 60.755 61.300 -0.381 0.000 1.267 44 I CB 1.666 39.217 38.000 -0.748 0.000 1.386 44 I HN 0.631 nan 8.210 nan 0.000 0.476 45 Q N 4.572 124.340 119.800 -0.054 0.000 2.310 45 Q HA 0.485 4.823 4.340 -0.002 0.000 0.270 45 Q C -1.468 174.566 176.000 0.057 0.000 1.025 45 Q CA -0.367 55.450 55.803 0.023 0.000 0.772 45 Q CB 1.741 30.491 28.738 0.021 0.000 1.253 45 Q HN 0.714 nan 8.270 nan 0.000 0.450 46 S N 2.831 118.579 115.700 0.080 0.000 2.532 46 S HA 0.788 5.257 4.470 -0.002 0.000 0.301 46 S C -0.897 173.700 174.600 -0.004 0.000 1.083 46 S CA -0.765 57.471 58.200 0.060 0.000 1.025 46 S CB 1.558 64.816 63.200 0.097 0.000 1.056 46 S HN 0.619 nan 8.310 nan 0.000 0.494 47 R N 0.694 121.144 120.500 -0.082 0.000 2.774 47 R HA 0.596 4.934 4.340 -0.002 0.000 0.272 47 R C -1.340 174.758 176.300 -0.335 0.000 1.000 47 R CA -0.490 55.451 56.100 -0.266 0.000 0.906 47 R CB 1.341 31.348 30.300 -0.488 0.000 1.227 47 R HN 0.555 nan 8.270 nan 0.000 0.468 48 I N 2.255 122.607 120.570 -0.363 0.000 2.378 48 I HA 0.398 4.567 4.170 -0.002 0.000 0.291 48 I C -0.732 175.196 176.117 -0.314 0.000 0.992 48 I CA -0.531 60.622 61.300 -0.245 0.000 1.154 48 I CB 1.084 39.029 38.000 -0.092 0.000 1.315 48 I HN 0.479 nan 8.210 nan 0.000 0.448 61 F N -0.113 119.769 119.950 -0.114 0.000 2.457 61 F HA 0.684 5.210 4.527 -0.002 0.000 0.330 61 F C 0.265 176.004 175.800 -0.102 0.000 1.069 61 F CA -0.609 57.303 58.000 -0.146 0.000 1.009 61 F CB 1.824 40.702 39.000 -0.204 0.000 1.276 61 F HN 0.062 nan 8.300 nan 0.000 0.492 62 V N 1.859 121.838 119.914 0.109 0.000 3.012 62 V HA 0.755 4.874 4.120 -0.002 0.000 0.307 62 V C -1.759 174.373 176.094 0.064 0.000 1.166 62 V CA -0.593 61.736 62.300 0.048 0.000 0.974 62 V CB 2.235 34.060 31.823 0.003 0.000 1.040 62 V HN 0.485 nan 8.190 nan 0.000 0.428 63 V N 3.816 123.753 119.914 0.039 0.000 2.735 63 V HA 0.803 4.922 4.120 -0.002 0.000 0.310 63 V C -0.190 175.921 176.094 0.029 0.000 1.061 63 V CA -0.453 61.872 62.300 0.041 0.000 0.913 63 V CB 2.037 33.880 31.823 0.034 0.000 1.005 63 V HN 0.948 nan 8.190 nan 0.000 0.428 64 T N 4.554 119.117 114.554 0.015 0.000 3.071 64 T HA 0.481 4.829 4.350 -0.002 0.000 0.311 64 T C -2.934 171.716 174.700 -0.083 0.000 1.042 64 T CA -0.840 61.251 62.100 -0.014 0.000 1.028 64 T CB 2.342 71.202 68.868 -0.014 0.000 1.068 64 T HN 0.583 nan 8.240 nan 0.000 0.451 65 P HA 0.194 nan 4.420 nan 0.000 0.268 65 P C -2.080 175.272 177.300 0.087 0.000 1.205 65 P CA -1.167 61.922 63.100 -0.017 0.000 0.771 65 P CB 0.448 32.133 31.700 -0.025 0.000 0.858 66 P HA 0.042 nan 4.420 nan 0.000 0.234 66 P C 0.104 177.485 177.300 0.136 0.000 1.167 66 P CA 0.812 63.967 63.100 0.091 0.000 0.763 66 P CB 0.321 32.052 31.700 0.052 0.000 0.835 67 L N -0.155 121.191 121.223 0.205 0.000 2.787 67 L HA 0.482 4.821 4.340 -0.002 0.000 0.260 67 L C -1.615 175.438 176.870 0.304 0.000 0.921 67 L CA -0.782 54.174 54.840 0.194 0.000 0.984 67 L CB 1.087 43.203 42.059 0.096 0.000 1.519 67 L HN -0.051 nan 8.230 nan 0.000 0.452 68 F N 2.246 122.205 119.950 0.014 0.000 2.741 68 F HA 0.631 5.157 4.527 -0.002 0.000 0.311 68 F C -1.586 174.223 175.800 0.015 0.000 1.149 68 F CA -1.011 56.997 58.000 0.013 0.000 0.930 68 F CB 1.284 40.292 39.000 0.012 0.000 1.312 68 F HN 0.527 nan 8.300 nan 0.000 0.450 69 R N 2.055 122.551 120.500 -0.008 0.000 2.428 69 R HA 0.745 5.084 4.340 -0.002 0.000 0.294 69 R C -2.084 174.183 176.300 -0.056 0.000 1.000 69 R CA -0.814 55.228 56.100 -0.097 0.000 0.960 69 R CB 1.685 31.989 30.300 0.006 0.000 1.076 69 R HN 0.860 nan 8.270 nan 0.000 0.475 70 L N 3.991 125.138 121.223 -0.127 0.000 2.404 70 L HA 0.327 4.665 4.340 -0.002 0.000 0.272 70 L C -1.230 175.626 176.870 -0.022 0.000 0.980 70 L CA -0.480 54.340 54.840 -0.033 0.000 0.836 70 L CB 1.687 43.694 42.059 -0.087 0.000 1.238 70 L HN 0.623 nan 8.230 nan 0.000 0.408 71 D N 3.077 123.486 120.400 0.016 0.000 2.368 71 D HA 0.368 5.007 4.640 -0.002 0.000 0.240 71 D C 0.214 176.508 176.300 -0.011 0.000 1.169 71 D CA 0.316 54.322 54.000 0.011 0.000 0.906 71 D CB 1.050 41.865 40.800 0.026 0.000 1.187 71 D HN 0.739 nan 8.370 nan 0.000 0.435 72 A N 2.184 124.993 122.820 -0.019 0.000 2.591 72 A HA -0.045 4.274 4.320 -0.002 0.000 0.244 72 A C 0.878 178.444 177.584 -0.029 0.000 1.031 72 A CA 0.289 52.297 52.037 -0.049 0.000 0.767 72 A CB -0.101 18.885 19.000 -0.023 0.000 0.942 72 A HN 0.618 nan 8.150 nan 0.000 0.514 73 K N -0.421 119.955 120.400 -0.041 0.000 3.584 73 K HA -0.151 4.168 4.320 -0.002 0.000 0.300 73 K C 0.111 176.712 176.600 0.002 0.000 1.285 73 K CA 1.604 57.881 56.287 -0.017 0.000 1.008 73 K CB -1.550 30.946 32.500 -0.007 0.000 1.271 73 K HN 0.878 nan 8.250 nan 0.000 0.447 74 Q N 1.381 121.187 119.800 0.010 0.000 2.368 74 Q HA 0.197 4.536 4.340 -0.002 0.000 0.237 74 Q C 0.916 176.945 176.000 0.048 0.000 0.987 74 Q CA 0.243 56.065 55.803 0.032 0.000 0.896 74 Q CB 0.910 29.676 28.738 0.046 0.000 1.241 74 Q HN 0.340 nan 8.270 nan 0.000 0.485 75 Q N 0.986 120.823 119.800 0.061 0.000 2.458 75 Q HA 0.624 4.962 4.340 -0.002 0.000 0.282 75 Q C -1.202 174.857 176.000 0.099 0.000 1.106 75 Q CA -0.909 54.944 55.803 0.083 0.000 0.814 75 Q CB 2.041 30.813 28.738 0.056 0.000 1.425 75 Q HN 0.503 nan 8.270 nan 0.000 0.437 76 N N -0.726 118.046 118.700 0.119 0.000 2.396 76 N HA 0.423 5.161 4.740 -0.002 0.000 0.275 76 N C -1.543 173.959 175.510 -0.013 0.000 1.218 76 N CA -0.277 52.794 53.050 0.036 0.000 0.812 76 N CB 2.389 40.889 38.487 0.020 0.000 1.592 76 N HN 0.609 nan 8.380 nan 0.000 0.480 77 S N 0.725 116.375 115.700 -0.084 0.000 2.652 77 S HA 0.637 5.106 4.470 -0.002 0.000 0.270 77 S C -0.412 174.118 174.600 -0.118 0.000 1.243 77 S CA -0.603 57.558 58.200 -0.065 0.000 0.999 77 S CB 0.510 63.677 63.200 -0.055 0.000 0.973 77 S HN 0.377 nan 8.310 nan 0.000 0.544 78 L N 1.437 122.629 121.223 -0.053 0.000 2.408 78 L HA 0.557 4.896 4.340 -0.002 0.000 0.268 78 L C -0.209 176.657 176.870 -0.007 0.000 0.986 78 L CA -0.675 54.138 54.840 -0.046 0.000 0.820 78 L CB 1.981 44.051 42.059 0.019 0.000 1.303 78 L HN 0.532 nan 8.230 nan 0.000 0.411 79 R N 3.669 124.167 120.500 -0.003 0.000 2.207 79 R HA 0.520 4.859 4.340 -0.002 0.000 0.334 79 R C -0.801 175.548 176.300 0.082 0.000 1.013 79 R CA -0.466 55.656 56.100 0.037 0.000 0.858 79 R CB 0.610 30.922 30.300 0.020 0.000 1.094 79 R HN 0.459 nan 8.270 nan 0.000 0.457 80 I N 3.773 124.428 120.570 0.143 0.000 2.396 80 I HA 0.533 4.702 4.170 -0.002 0.000 0.292 80 I C 0.306 176.633 176.117 0.349 0.000 0.999 80 I CA -0.379 61.051 61.300 0.217 0.000 1.310 80 I CB 1.109 39.249 38.000 0.233 0.000 1.404 80 I HN 0.817 nan 8.210 nan 0.000 0.496 89 R N 1.178 121.659 120.500 -0.032 0.000 2.297 89 R HA 0.021 4.359 4.340 -0.002 0.000 0.197 89 R C 0.685 176.949 176.300 -0.060 0.000 0.943 89 R CA 0.996 57.075 56.100 -0.035 0.000 1.038 89 R CB 0.341 30.625 30.300 -0.027 0.000 0.957 89 R HN 0.690 nan 8.270 nan 0.000 0.484 90 D N 0.275 120.627 120.400 -0.079 0.000 2.463 90 D HA -0.042 4.597 4.640 -0.002 0.000 0.237 90 D C 0.594 176.791 176.300 -0.171 0.000 1.013 90 D CA 0.262 54.197 54.000 -0.109 0.000 0.910 90 D CB 0.282 41.028 40.800 -0.091 0.000 1.080 90 D HN 0.135 nan 8.370 nan 0.000 0.498 91 K N 0.216 120.518 120.400 -0.164 0.000 2.280 91 K HA 0.494 4.813 4.320 -0.002 0.000 0.234 91 K C -0.301 176.196 176.600 -0.172 0.000 1.028 91 K CA -0.827 55.329 56.287 -0.219 0.000 0.882 91 K CB 1.757 34.138 32.500 -0.199 0.000 1.194 91 K HN -0.237 nan 8.250 nan 0.000 0.458 92 E N 0.494 120.592 120.200 -0.170 0.000 2.349 92 E HA 0.183 4.532 4.350 -0.002 0.000 0.265 92 E C -0.735 175.919 176.600 0.090 0.000 1.064 92 E CA -0.395 55.990 56.400 -0.025 0.000 0.886 92 E CB 1.653 31.401 29.700 0.080 0.000 1.036 92 E HN 0.416 nan 8.360 nan 0.000 0.413 93 S N 1.057 116.808 115.700 0.086 0.000 2.638 93 S HA 0.554 5.023 4.470 -0.002 0.000 0.302 93 S C -1.292 173.260 174.600 -0.080 0.000 1.096 93 S CA -0.706 57.549 58.200 0.091 0.000 0.953 93 S CB 1.107 64.331 63.200 0.040 0.000 1.107 93 S HN 0.316 nan 8.310 nan 0.000 0.503 94 L N 2.744 123.865 121.223 -0.170 0.000 2.372 94 L HA 0.629 4.968 4.340 -0.002 0.000 0.274 94 L C -1.196 175.453 176.870 -0.368 0.000 0.988 94 L CA -0.238 54.308 54.840 -0.491 0.000 0.833 94 L CB 0.942 42.466 42.059 -0.891 0.000 1.236 94 L HN 0.356 nan 8.230 nan 0.000 0.410 95 K N 3.448 123.577 120.400 -0.453 0.000 2.281 95 K HA 0.500 4.818 4.320 -0.002 0.000 0.242 95 K C -1.662 174.666 176.600 -0.453 0.000 0.971 95 K CA -0.300 55.791 56.287 -0.326 0.000 0.834 95 K CB 1.702 33.994 32.500 -0.347 0.000 1.181 95 K HN 0.507 nan 8.250 nan 0.000 0.435 96 W N 1.775 123.026 121.300 -0.082 0.000 2.475 96 W HA 0.385 5.043 4.660 -0.002 0.000 0.317 96 W C -0.276 176.223 176.519 -0.033 0.000 1.046 96 W CA -0.802 56.522 57.345 -0.035 0.000 1.215 96 W CB 0.955 30.448 29.460 0.054 0.000 1.335 96 W HN 0.229 nan 8.180 nan 0.000 0.471 97 L N 5.127 126.462 121.223 0.187 0.000 2.265 97 L HA 0.560 4.899 4.340 -0.002 0.000 0.288 97 L C -0.785 176.194 176.870 0.182 0.000 1.058 97 L CA -0.251 54.656 54.840 0.112 0.000 0.809 97 L CB 0.149 42.231 42.059 0.039 0.000 1.179 97 L HN 0.439 nan 8.230 nan 0.000 0.429 98 c N 4.785 123.478 118.600 0.156 0.000 2.319 98 c HA 0.646 5.215 4.570 -0.002 0.000 0.323 98 c C -0.183 173.982 174.090 0.125 0.000 1.277 98 c CA -0.931 55.510 56.329 0.185 0.000 1.517 98 c CB 1.124 43.835 42.510 0.335 0.000 2.206 98 c HN 0.588 nan 8.230 nan 0.000 0.486 99 V N 4.315 124.295 119.914 0.111 0.000 2.350 99 V HA 0.349 4.468 4.120 -0.002 0.000 0.285 99 V C 0.085 176.223 176.094 0.074 0.000 1.014 99 V CA -0.463 61.890 62.300 0.088 0.000 0.831 99 V CB 1.227 33.103 31.823 0.087 0.000 1.000 99 V HN 0.795 nan 8.190 nan 0.000 0.433 100 K N 3.300 123.739 120.400 0.064 0.000 2.201 100 K HA 0.639 4.957 4.320 -0.002 0.000 0.278 100 K C 0.281 176.891 176.600 0.016 0.000 1.027 100 K CA -0.264 56.053 56.287 0.051 0.000 0.909 100 K CB 1.305 33.839 32.500 0.057 0.000 1.062 100 K HN 0.828 nan 8.250 nan 0.000 0.465 101 G N 4.547 113.362 108.800 0.025 0.000 2.422 101 G HA2 0.543 4.502 3.960 -0.002 0.000 0.317 101 G HA3 0.543 4.502 3.960 -0.002 0.000 0.317 101 G C -0.823 174.084 174.900 0.012 0.000 1.210 101 G CA -0.658 44.441 45.100 -0.001 0.000 0.930 101 G HN 0.558 nan 8.290 nan 0.000 0.468 102 I N 3.521 124.081 120.570 -0.016 0.000 2.474 102 I HA 0.458 4.627 4.170 -0.002 0.000 0.294 102 I C -2.178 173.926 176.117 -0.021 0.000 1.005 102 I CA -2.345 58.946 61.300 -0.015 0.000 1.113 102 I CB 2.961 40.951 38.000 -0.018 0.000 1.289 102 I HN 0.285 nan 8.210 nan 0.000 0.436 119 K N 0.373 120.806 120.400 0.054 0.000 2.295 119 K HA 0.225 4.544 4.320 -0.002 0.000 0.270 119 K C -0.722 175.950 176.600 0.118 0.000 1.011 119 K CA -0.401 55.934 56.287 0.079 0.000 0.953 119 K CB 0.274 32.804 32.500 0.050 0.000 0.956 119 K HN 0.067 nan 8.250 nan 0.000 0.477 120 F N 4.720 124.675 119.950 0.008 0.000 2.502 120 F HA 0.150 4.676 4.527 -0.002 0.000 0.371 120 F C -0.152 175.659 175.800 0.018 0.000 1.083 120 F CA -0.200 57.807 58.000 0.012 0.000 1.174 120 F CB 0.278 39.283 39.000 0.010 0.000 1.096 120 F HN 0.458 nan 8.300 nan 0.000 0.545 121 N N 8.607 126.944 118.700 -0.606 0.000 2.443 121 N HA 0.316 5.055 4.740 -0.002 0.000 0.269 121 N C -2.165 172.820 175.510 -0.875 0.000 0.985 121 N CA -2.206 50.499 53.050 -0.575 0.000 0.921 121 N CB 2.175 40.509 38.487 -0.255 0.000 1.195 121 N HN 0.270 nan 8.380 nan 0.000 0.492 122 P HA -0.008 nan 4.420 nan 0.000 0.226 122 P C 0.195 177.370 177.300 -0.207 0.000 1.153 122 P CA 0.923 63.745 63.100 -0.463 0.000 0.777 122 P CB 0.622 32.255 31.700 -0.111 0.000 0.794 123 D N -0.206 120.091 120.400 -0.173 0.000 2.183 123 D HA -0.082 4.557 4.640 -0.002 0.000 0.203 123 D C 1.921 178.173 176.300 -0.079 0.000 0.969 123 D CA 1.243 55.187 54.000 -0.094 0.000 0.842 123 D CB -0.001 40.755 40.800 -0.074 0.000 0.957 123 D HN 0.225 nan 8.370 nan 0.000 0.484 124 K N -0.187 120.153 120.400 -0.100 0.000 2.161 124 K HA 0.066 4.385 4.320 -0.002 0.000 0.205 124 K C 1.043 177.675 176.600 0.054 0.000 1.035 124 K CA 0.590 56.857 56.287 -0.034 0.000 0.970 124 K CB 0.364 32.843 32.500 -0.036 0.000 0.866 124 K HN -0.033 nan 8.250 nan 0.000 0.461 125 D N 0.956 121.350 120.400 -0.009 0.000 2.378 125 D HA -0.028 4.611 4.640 -0.002 0.000 0.227 125 D C 0.037 176.515 176.300 0.297 0.000 1.012 125 D CA 0.598 54.688 54.000 0.152 0.000 0.905 125 D CB 0.294 41.131 40.800 0.062 0.000 0.895 125 D HN -0.068 nan 8.370 nan 0.000 0.532 126 V N -0.117 119.910 119.914 0.189 0.000 2.581 126 V HA 0.713 4.832 4.120 -0.002 0.000 0.303 126 V C 0.785 176.962 176.094 0.137 0.000 1.041 126 V CA -0.038 62.388 62.300 0.211 0.000 0.907 126 V CB 1.537 33.439 31.823 0.132 0.000 0.994 126 V HN 0.385 nan 8.190 nan 0.000 0.442 127 G N 3.000 111.891 108.800 0.151 0.000 2.293 127 G HA2 0.104 4.063 3.960 -0.002 0.000 0.282 127 G HA3 0.104 4.063 3.960 -0.002 0.000 0.282 127 G C -1.296 173.591 174.900 -0.021 0.000 1.299 127 G CA -0.349 44.742 45.100 -0.014 0.000 1.018 127 G HN 0.815 nan 8.290 nan 0.000 0.478 128 V N 0.647 120.452 119.914 -0.182 0.000 2.407 128 V HA 0.709 4.828 4.120 -0.002 0.000 0.278 128 V C -0.474 175.456 176.094 -0.273 0.000 1.037 128 V CA -0.263 61.990 62.300 -0.077 0.000 0.900 128 V CB 0.679 32.495 31.823 -0.011 0.000 0.983 128 V HN 0.562 nan 8.190 nan 0.000 0.459 129 F N 3.442 123.412 119.950 0.032 0.000 2.508 129 F HA 0.768 5.294 4.527 -0.002 0.000 0.325 129 F C 0.124 175.937 175.800 0.021 0.000 1.090 129 F CA -0.922 57.091 58.000 0.022 0.000 0.945 129 F CB 2.116 41.118 39.000 0.003 0.000 1.156 129 F HN 0.371 nan 8.300 nan 0.000 0.463 130 V N 0.142 120.171 119.914 0.192 0.000 2.815 130 V HA 0.749 4.867 4.120 -0.002 0.000 0.314 130 V C -0.836 175.311 176.094 0.088 0.000 1.064 130 V CA -0.779 61.606 62.300 0.142 0.000 0.952 130 V CB 1.732 33.660 31.823 0.175 0.000 1.020 130 V HN 0.821 nan 8.190 nan 0.000 0.439 131 Q N 1.682 121.526 119.800 0.074 0.000 2.456 131 Q HA 0.778 5.117 4.340 -0.002 0.000 0.284 131 Q C -1.811 174.253 176.000 0.107 0.000 1.061 131 Q CA -0.598 55.186 55.803 -0.032 0.000 0.799 131 Q CB 3.249 31.931 28.738 -0.093 0.000 1.445 131 Q HN 0.893 nan 8.270 nan 0.000 0.411 132 F N -1.297 118.674 119.950 0.036 0.000 2.619 132 F HA 0.893 5.418 4.527 -0.002 0.000 0.308 132 F C -1.277 174.555 175.800 0.052 0.000 1.097 132 F CA -1.198 56.827 58.000 0.041 0.000 0.953 132 F CB 0.898 39.930 39.000 0.054 0.000 1.287 132 F HN 0.517 nan 8.300 nan 0.000 0.446 133 A N 2.601 125.554 122.820 0.222 0.000 2.295 133 A HA 0.831 5.150 4.320 -0.002 0.000 0.318 133 A C -1.372 176.355 177.584 0.238 0.000 1.134 133 A CA -0.702 51.432 52.037 0.160 0.000 0.827 133 A CB 1.201 20.250 19.000 0.082 0.000 1.136 133 A HN 0.979 nan 8.150 nan 0.000 0.493 134 I N 1.179 121.862 120.570 0.189 0.000 2.533 134 I HA 0.489 4.658 4.170 -0.002 0.000 0.290 134 I C -1.122 175.050 176.117 0.092 0.000 1.056 134 I CA -0.598 60.795 61.300 0.154 0.000 1.057 134 I CB 2.024 40.137 38.000 0.189 0.000 1.240 134 I HN 0.564 nan 8.210 nan 0.000 0.423 135 N N 5.931 124.670 118.700 0.065 0.000 2.479 135 N HA 0.418 5.157 4.740 -0.002 0.000 0.261 135 N C -1.325 174.212 175.510 0.045 0.000 0.979 135 N CA -0.367 52.716 53.050 0.054 0.000 0.930 135 N CB 0.814 39.325 38.487 0.040 0.000 1.172 135 N HN 0.596 nan 8.380 nan 0.000 0.499 136 N N 2.216 120.952 118.700 0.061 0.000 2.487 136 N HA 0.478 5.216 4.740 -0.002 0.000 0.292 136 N C -1.157 174.407 175.510 0.089 0.000 1.108 136 N CA -0.164 52.925 53.050 0.064 0.000 0.956 136 N CB 1.151 39.681 38.487 0.070 0.000 1.176 136 N HN 0.445 nan 8.380 nan 0.000 0.484 137 c N 3.118 121.778 118.600 0.100 0.000 2.505 137 c HA 0.471 5.040 4.570 -0.002 0.000 0.342 137 c C -0.273 174.002 174.090 0.309 0.000 1.121 137 c CA -0.972 55.472 56.329 0.192 0.000 1.306 137 c CB -0.381 42.190 42.510 0.100 0.000 1.897 137 c HN 0.575 nan 8.230 nan 0.000 0.446 138 I N 1.158 121.901 120.570 0.289 0.000 2.488 138 I HA 0.435 4.604 4.170 -0.002 0.000 0.299 138 I C 0.273 176.486 176.117 0.161 0.000 0.984 138 I CA -0.581 60.850 61.300 0.219 0.000 1.250 138 I CB 0.382 38.427 38.000 0.074 0.000 1.389 138 I HN 0.395 nan 8.210 nan 0.000 0.488 139 K N 3.578 123.867 120.400 -0.184 0.000 2.448 139 K HA 0.233 4.552 4.320 -0.002 0.000 0.278 139 K C -0.735 175.608 176.600 -0.429 0.000 1.009 139 K CA -0.305 55.540 56.287 -0.736 0.000 0.995 139 K CB 0.455 32.494 32.500 -0.769 0.000 0.917 139 K HN 0.406 nan 8.250 nan 0.000 0.481 140 L N 5.380 126.306 121.223 -0.495 0.000 2.277 140 L HA 0.267 4.605 4.340 -0.002 0.000 0.284 140 L C -1.370 175.246 176.870 -0.423 0.000 1.028 140 L CA -0.635 53.982 54.840 -0.373 0.000 0.835 140 L CB 0.782 42.615 42.059 -0.378 0.000 1.215 140 L HN 0.440 nan 8.230 nan 0.000 0.425 141 L N 6.493 127.530 121.223 -0.309 0.000 2.261 141 L HA 0.414 4.753 4.340 -0.002 0.000 0.289 141 L C -0.594 176.199 176.870 -0.128 0.000 1.059 141 L CA -0.038 54.639 54.840 -0.272 0.000 0.816 141 L CB 1.193 43.121 42.059 -0.218 0.000 1.191 141 L HN 0.419 nan 8.230 nan 0.000 0.431 142 V N 5.926 125.767 119.914 -0.121 0.000 2.356 142 V HA 0.321 4.440 4.120 -0.002 0.000 0.258 142 V C 0.533 176.655 176.094 0.047 0.000 1.065 142 V CA -0.477 61.837 62.300 0.022 0.000 0.935 142 V CB 0.256 32.099 31.823 0.033 0.000 1.061 142 V HN 0.656 nan 8.190 nan 0.000 0.484 143 R N 6.414 126.957 120.500 0.072 0.000 2.280 143 R HA 0.357 4.696 4.340 -0.002 0.000 0.326 143 R C -2.639 173.680 176.300 0.031 0.000 1.080 143 R CA -1.972 54.149 56.100 0.035 0.000 1.002 143 R CB 0.891 31.223 30.300 0.053 0.000 1.136 143 R HN 0.403 nan 8.270 nan 0.000 0.509 144 P HA -0.125 nan 4.420 nan 0.000 0.259 144 P C -0.817 176.476 177.300 -0.012 0.000 1.163 144 P CA 0.419 63.513 63.100 -0.010 0.000 0.760 144 P CB 0.394 32.062 31.700 -0.054 0.000 0.762 145 N N 2.675 121.379 118.700 0.006 0.000 2.416 145 N HA -0.002 4.737 4.740 -0.002 0.000 0.246 145 N C 0.077 175.590 175.510 0.005 0.000 1.260 145 N CA 0.382 53.438 53.050 0.010 0.000 0.897 145 N CB -0.096 38.395 38.487 0.007 0.000 1.110 145 N HN 0.347 nan 8.380 nan 0.000 0.439 146 E N -0.734 119.479 120.200 0.021 0.000 2.271 146 E HA -0.230 4.119 4.350 -0.002 0.000 0.223 146 E C -1.237 175.375 176.600 0.019 0.000 1.223 146 E CA -0.024 56.392 56.400 0.028 0.000 0.704 146 E CB -0.704 29.007 29.700 0.019 0.000 1.194 146 E HN 0.244 nan 8.360 nan 0.000 0.375 147 L N 1.061 122.303 121.223 0.031 0.000 2.357 147 L HA 0.246 4.585 4.340 -0.002 0.000 0.273 147 L C 0.323 177.280 176.870 0.144 0.000 1.080 147 L CA -0.095 54.736 54.840 -0.015 0.000 0.803 147 L CB 1.088 43.050 42.059 -0.163 0.000 1.174 147 L HN 0.009 nan 8.230 nan 0.000 0.443 148 K N 3.631 124.115 120.400 0.140 0.000 2.367 148 K HA 0.296 4.615 4.320 -0.002 0.000 0.275 148 K C 1.028 177.935 176.600 0.511 0.000 1.125 148 K CA 0.587 57.052 56.287 0.298 0.000 1.133 148 K CB -0.905 31.776 32.500 0.303 0.000 0.875 148 K HN 0.827 nan 8.250 nan 0.000 0.467 149 G N 3.486 112.487 108.800 0.335 0.000 2.634 149 G HA2 -0.395 3.564 3.960 -0.002 0.000 0.318 149 G HA3 -0.395 3.564 3.960 -0.002 0.000 0.318 149 G C 0.001 174.998 174.900 0.161 0.000 1.207 149 G CA 0.676 45.925 45.100 0.248 0.000 0.987 149 G HN 0.939 nan 8.290 nan 0.000 0.547 150 T N -2.369 112.203 114.554 0.031 0.000 2.868 150 T HA 0.721 5.070 4.350 -0.002 0.000 0.306 150 T C -1.690 172.713 174.700 -0.496 0.000 1.224 150 T CA -0.298 61.617 62.100 -0.310 0.000 1.012 150 T CB 2.883 71.666 68.868 -0.142 0.000 1.221 150 T HN 0.474 nan 8.240 nan 0.000 0.499 151 P HA -0.041 nan 4.420 nan 0.000 0.218 151 P C 1.711 178.985 177.300 -0.042 0.000 1.149 151 P CA 0.775 63.589 63.100 -0.476 0.000 0.817 151 P CB -0.201 31.297 31.700 -0.336 0.000 0.785 152 I N -2.047 118.499 120.570 -0.041 0.000 3.010 152 I HA -0.115 4.054 4.170 -0.002 0.000 0.271 152 I C 1.906 178.063 176.117 0.065 0.000 1.293 152 I CA 1.255 62.587 61.300 0.054 0.000 1.452 152 I CB -0.551 37.473 38.000 0.040 0.000 1.082 152 I HN -0.123 nan 8.210 nan 0.000 0.484 153 Q N -0.489 119.333 119.800 0.037 0.000 2.319 153 Q HA 0.214 4.553 4.340 -0.002 0.000 0.209 153 Q C 0.712 176.554 176.000 -0.264 0.000 0.884 153 Q CA 0.202 55.948 55.803 -0.095 0.000 0.938 153 Q CB 0.339 28.991 28.738 -0.143 0.000 1.098 153 Q HN 0.642 nan 8.270 nan 0.000 0.517 154 F N -1.804 118.152 119.950 0.010 0.000 2.746 154 F HA 0.393 4.919 4.527 -0.002 0.000 0.320 154 F C 1.463 177.280 175.800 0.029 0.000 1.097 154 F CA 0.062 58.084 58.000 0.037 0.000 1.195 154 F CB 0.527 39.586 39.000 0.097 0.000 1.056 154 F HN 0.075 nan 8.300 nan 0.000 0.562 155 A N -0.006 122.905 122.820 0.152 0.000 1.969 155 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 155 A C 2.135 179.736 177.584 0.029 0.000 1.169 155 A CA 1.757 53.904 52.037 0.182 0.000 0.635 155 A CB -0.468 18.703 19.000 0.286 0.000 0.810 155 A HN 0.415 nan 8.150 nan 0.000 0.445 156 E N 0.244 120.190 120.200 -0.424 0.000 2.106 156 E HA -0.166 4.182 4.350 -0.002 0.000 0.192 156 E C 0.787 177.438 176.600 0.086 0.000 0.984 156 E CA 1.011 57.099 56.400 -0.520 0.000 0.806 156 E CB -0.083 29.306 29.700 -0.518 0.000 0.750 156 E HN 0.551 nan 8.360 nan 0.000 0.458 157 N N 0.593 119.340 118.700 0.079 0.000 2.575 157 N HA -0.019 4.720 4.740 -0.002 0.000 0.192 157 N C -0.072 175.476 175.510 0.063 0.000 1.200 157 N CA 0.393 53.505 53.050 0.104 0.000 0.897 157 N CB -0.102 38.462 38.487 0.129 0.000 0.990 157 N HN 0.204 nan 8.380 nan 0.000 0.449 158 L N 0.886 122.126 121.223 0.028 0.000 2.456 158 L HA 0.067 4.406 4.340 -0.002 0.000 0.272 158 L C 0.840 177.607 176.870 -0.172 0.000 1.189 158 L CA -0.013 54.681 54.840 -0.244 0.000 0.846 158 L CB 0.486 42.178 42.059 -0.612 0.000 1.111 158 L HN 0.105 nan 8.230 nan 0.000 0.475 159 S N 1.425 116.941 115.700 -0.305 0.000 2.568 159 S HA 0.708 5.177 4.470 -0.002 0.000 0.293 159 S C -1.406 172.985 174.600 -0.349 0.000 1.089 159 S CA -0.849 57.287 58.200 -0.107 0.000 0.945 159 S CB 1.594 64.799 63.200 0.007 0.000 1.077 159 S HN 0.439 nan 8.310 nan 0.000 0.485 160 W N 0.960 122.243 121.300 -0.028 0.000 2.882 160 W HA 0.777 5.436 4.660 -0.002 0.000 0.345 160 W C -0.051 176.464 176.519 -0.007 0.000 1.125 160 W CA -0.521 56.804 57.345 -0.033 0.000 1.167 160 W CB 1.788 31.227 29.460 -0.035 0.000 1.431 160 W HN 1.064 nan 8.180 nan 0.000 0.543 161 K N -1.174 119.345 120.400 0.199 0.000 2.580 161 K HA 0.854 5.173 4.320 -0.002 0.000 0.288 161 K C -1.992 174.656 176.600 0.079 0.000 1.041 161 K CA -1.025 55.336 56.287 0.123 0.000 0.855 161 K CB 1.584 34.127 32.500 0.071 0.000 1.543 161 K HN 0.196 nan 8.250 nan 0.000 0.388 162 V N 0.762 120.711 119.914 0.059 0.000 2.823 162 V HA 0.434 4.553 4.120 -0.002 0.000 0.312 162 V C -1.505 174.604 176.094 0.024 0.000 1.072 162 V CA -0.526 61.795 62.300 0.035 0.000 0.937 162 V CB 1.991 33.850 31.823 0.061 0.000 1.013 162 V HN 0.822 nan 8.190 nan 0.000 0.430 163 D N 1.338 121.742 120.400 0.006 0.000 2.527 163 D HA 0.534 5.173 4.640 -0.002 0.000 0.233 163 D C 0.363 176.666 176.300 0.004 0.000 1.063 163 D CA -0.215 53.787 54.000 0.003 0.000 0.880 163 D CB 1.534 42.325 40.800 -0.014 0.000 1.457 163 D HN 0.849 nan 8.370 nan 0.000 0.475 164 G N 0.364 109.170 108.800 0.010 0.000 2.502 164 G HA2 0.240 4.199 3.960 -0.002 0.000 0.280 164 G HA3 0.240 4.199 3.960 -0.002 0.000 0.280 164 G C 1.162 176.066 174.900 0.007 0.000 0.611 164 G CA 0.673 45.781 45.100 0.014 0.000 1.103 164 G HN 0.922 nan 8.290 nan 0.000 0.271 165 G N 1.979 110.792 108.800 0.022 0.000 2.349 165 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.213 165 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.213 165 G C 0.450 175.359 174.900 0.016 0.000 1.044 165 G CA 0.465 45.578 45.100 0.021 0.000 0.633 165 G HN 0.880 nan 8.290 nan 0.000 0.506 166 K N 0.050 120.445 120.400 -0.007 0.000 2.259 166 K HA 0.696 5.015 4.320 -0.002 0.000 0.252 166 K C -1.098 175.496 176.600 -0.010 0.000 0.936 166 K CA -0.968 55.307 56.287 -0.021 0.000 0.810 166 K CB 2.494 34.946 32.500 -0.081 0.000 1.143 166 K HN 0.161 nan 8.250 nan 0.000 0.427 167 L N 4.777 126.023 121.223 0.037 0.000 2.272 167 L HA 0.394 4.733 4.340 -0.002 0.000 0.284 167 L C -1.247 175.750 176.870 0.211 0.000 1.045 167 L CA -0.271 54.610 54.840 0.068 0.000 0.842 167 L CB 0.189 42.235 42.059 -0.022 0.000 1.224 167 L HN 0.483 nan 8.230 nan 0.000 0.430 168 I N 4.969 125.597 120.570 0.096 0.000 2.342 168 I HA 0.559 4.728 4.170 -0.002 0.000 0.291 168 I C 0.392 176.415 176.117 -0.156 0.000 1.010 168 I CA 0.127 61.416 61.300 -0.019 0.000 1.308 168 I CB 1.477 39.433 38.000 -0.072 0.000 1.400 168 I HN 0.751 nan 8.210 nan 0.000 0.488 169 A N 5.316 127.912 122.820 -0.375 0.000 2.303 169 A HA 0.690 5.009 4.320 -0.002 0.000 0.320 169 A C -0.461 176.849 177.584 -0.458 0.000 1.192 169 A CA -0.531 51.010 52.037 -0.826 0.000 0.821 169 A CB 0.870 19.099 19.000 -1.286 0.000 1.188 169 A HN 0.669 nan 8.150 nan 0.000 0.492 170 E N 1.586 121.542 120.200 -0.406 0.000 2.214 170 E HA 0.446 4.795 4.350 -0.002 0.000 0.274 170 E C -0.686 175.763 176.600 -0.252 0.000 0.977 170 E CA -0.392 55.857 56.400 -0.252 0.000 0.827 170 E CB 0.978 30.582 29.700 -0.160 0.000 1.130 170 E HN 0.506 nan 8.360 nan 0.000 0.394 171 N N 4.186 122.782 118.700 -0.174 0.000 2.746 171 N HA 0.360 5.098 4.740 -0.002 0.000 0.250 171 N C -2.416 173.035 175.510 -0.098 0.000 1.146 171 N CA -2.216 50.756 53.050 -0.130 0.000 0.828 171 N CB 1.450 39.858 38.487 -0.132 0.000 1.158 171 N HN 0.294 nan 8.380 nan 0.000 0.519 172 P HA -0.013 nan 4.420 nan 0.000 0.242 172 P C -0.024 177.238 177.300 -0.064 0.000 1.197 172 P CA 0.418 63.492 63.100 -0.043 0.000 0.765 172 P CB 0.000 31.702 31.700 0.003 0.000 0.936 173 S N -0.065 115.578 115.700 -0.095 0.000 2.632 173 S HA 0.324 4.793 4.470 -0.002 0.000 0.267 173 S C -1.769 172.635 174.600 -0.326 0.000 1.276 173 S CA -1.280 56.749 58.200 -0.286 0.000 0.998 173 S CB 0.534 63.545 63.200 -0.315 0.000 0.953 173 S HN -0.086 nan 8.310 nan 0.000 0.547 174 P HA 0.256 nan 4.420 nan 0.000 0.253 174 P C -0.763 176.123 177.300 -0.691 0.000 1.260 174 P CA 0.108 62.861 63.100 -0.577 0.000 0.800 174 P CB -0.394 30.898 31.700 -0.681 0.000 1.162 175 F N -0.920 118.881 119.950 -0.248 0.000 2.458 175 F HA 0.350 4.876 4.527 -0.002 0.000 0.336 175 F C 0.778 176.520 175.800 -0.097 0.000 1.114 175 F CA -1.446 56.482 58.000 -0.120 0.000 0.987 175 F CB 0.513 39.470 39.000 -0.071 0.000 1.130 175 F HN -0.255 nan 8.300 nan 0.000 0.458 176 Y N 3.569 123.886 120.300 0.029 0.000 2.895 176 Y HA -0.042 4.507 4.550 -0.002 0.000 0.334 176 Y C 0.565 176.500 175.900 0.059 0.000 1.261 176 Y CA 0.420 58.505 58.100 -0.025 0.000 1.560 176 Y CB 0.225 38.580 38.460 -0.175 0.000 1.253 176 Y HN 0.303 nan 8.280 nan 0.000 0.582 177 M N 4.022 123.734 119.600 0.187 0.000 2.063 177 M HA 0.140 4.619 4.480 -0.002 0.000 0.348 177 M C -0.602 175.833 176.300 0.226 0.000 1.180 177 M CA -0.469 54.943 55.300 0.187 0.000 1.059 177 M CB 0.626 33.305 32.600 0.131 0.000 1.544 177 M HN 0.547 nan 8.290 nan 0.000 0.447 178 N N 3.330 122.153 118.700 0.205 0.000 2.555 178 N HA 0.277 5.016 4.740 -0.002 0.000 0.244 178 N C -0.701 174.930 175.510 0.201 0.000 1.114 178 N CA -0.203 52.962 53.050 0.192 0.000 0.963 178 N CB 0.105 38.671 38.487 0.132 0.000 1.276 178 N HN 0.477 nan 8.380 nan 0.000 0.510 179 I N 1.076 121.780 120.570 0.223 0.000 2.587 179 I HA 0.099 4.268 4.170 -0.002 0.000 0.284 179 I C 1.565 177.795 176.117 0.187 0.000 1.134 179 I CA 0.544 61.990 61.300 0.244 0.000 1.410 179 I CB 0.922 39.084 38.000 0.270 0.000 1.392 179 I HN 0.609 nan 8.210 nan 0.000 0.545 180 G N 5.388 114.300 108.800 0.187 0.000 2.781 180 G HA2 0.130 4.089 3.960 -0.002 0.000 0.208 180 G HA3 0.130 4.089 3.960 -0.002 0.000 0.208 180 G C 0.298 175.267 174.900 0.115 0.000 1.099 180 G CA -0.017 45.162 45.100 0.133 0.000 0.776 180 G HN 0.509 nan 8.290 nan 0.000 0.532 181 E N -0.229 120.055 120.200 0.139 0.000 2.291 181 E HA 0.508 4.856 4.350 -0.002 0.000 0.276 181 E C -2.245 174.433 176.600 0.129 0.000 0.896 181 E CA -0.712 55.750 56.400 0.104 0.000 0.774 181 E CB 2.420 32.165 29.700 0.076 0.000 1.227 181 E HN 0.036 nan 8.360 nan 0.000 0.413 182 L N 3.933 125.196 121.223 0.067 0.000 2.555 182 L HA 0.395 4.733 4.340 -0.002 0.000 0.264 182 L C -1.180 175.679 176.870 -0.019 0.000 0.972 182 L CA -0.088 54.766 54.840 0.022 0.000 0.876 182 L CB 1.683 43.693 42.059 -0.080 0.000 1.216 182 L HN 0.522 nan 8.230 nan 0.000 0.415 183 T N 1.183 115.734 114.554 -0.004 0.000 2.855 183 T HA 0.740 5.089 4.350 -0.002 0.000 0.281 183 T C -0.766 173.969 174.700 0.059 0.000 1.007 183 T CA -0.518 61.589 62.100 0.012 0.000 1.009 183 T CB 1.624 70.492 68.868 0.001 0.000 0.983 183 T HN 0.373 nan 8.240 nan 0.000 0.455 184 F N 1.684 121.569 119.950 -0.108 0.000 2.539 184 F HA 0.597 5.123 4.527 -0.002 0.000 0.318 184 F C 0.738 176.504 175.800 -0.057 0.000 1.135 184 F CA -0.597 57.340 58.000 -0.106 0.000 0.915 184 F CB 1.301 40.239 39.000 -0.103 0.000 1.176 184 F HN 1.161 nan 8.300 nan 0.000 0.440 185 G N 3.906 112.329 108.800 -0.628 0.000 2.395 185 G HA2 0.102 4.060 3.960 -0.002 0.000 0.292 185 G HA3 0.102 4.060 3.960 -0.002 0.000 0.292 185 G C 1.147 175.912 174.900 -0.225 0.000 0.953 185 G CA 0.825 45.634 45.100 -0.486 0.000 1.207 185 G HN 2.303 nan 8.290 nan 0.000 0.503 186 G N -1.182 107.538 108.800 -0.133 0.000 2.205 186 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.269 186 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.269 186 G C 0.498 175.369 174.900 -0.048 0.000 0.977 186 G CA 1.351 46.405 45.100 -0.076 0.000 0.652 186 G HN 0.933 nan 8.290 nan 0.000 0.539 187 K N 0.567 120.943 120.400 -0.040 0.000 2.324 187 K HA 0.574 4.893 4.320 -0.002 0.000 0.253 187 K C 0.293 176.910 176.600 0.028 0.000 0.932 187 K CA -0.052 56.232 56.287 -0.005 0.000 0.799 187 K CB 1.780 34.278 32.500 -0.004 0.000 1.154 187 K HN 0.400 nan 8.250 nan 0.000 0.425 188 S N 3.558 119.273 115.700 0.026 0.000 2.565 188 S HA 0.467 4.936 4.470 -0.002 0.000 0.274 188 S C 0.174 174.798 174.600 0.040 0.000 1.309 188 S CA -0.623 57.594 58.200 0.028 0.000 1.043 188 S CB 0.339 63.553 63.200 0.024 0.000 0.939 188 S HN 0.353 nan 8.310 nan 0.000 0.504 189 I N 3.194 123.777 120.570 0.021 0.000 2.474 189 I HA 0.429 4.598 4.170 -0.002 0.000 0.294 189 I C -2.396 173.743 176.117 0.037 0.000 1.005 189 I CA -2.706 58.608 61.300 0.023 0.000 1.113 189 I CB 0.851 38.815 38.000 -0.061 0.000 1.289 189 I HN 0.506 nan 8.210 nan 0.000 0.436 190 P HA 0.007 nan 4.420 nan 0.000 0.258 190 P C 0.290 177.716 177.300 0.210 0.000 1.172 190 P CA 0.286 63.478 63.100 0.153 0.000 0.762 190 P CB 0.253 32.066 31.700 0.189 0.000 0.764 191 S N 3.453 119.254 115.700 0.169 0.000 2.592 191 S HA 0.125 4.593 4.470 -0.002 0.000 0.256 191 S C -0.099 174.729 174.600 0.381 0.000 1.369 191 S CA 0.247 58.571 58.200 0.207 0.000 0.984 191 S CB 0.335 63.617 63.200 0.137 0.000 0.919 191 S HN 0.681 nan 8.310 nan 0.000 0.576 192 H N -0.140 119.073 119.070 0.239 0.000 3.020 192 H HA 0.192 4.747 4.556 -0.002 0.000 0.303 192 H C -1.520 173.717 175.328 -0.153 0.000 1.332 192 H CA -0.604 55.372 56.048 -0.121 0.000 1.282 192 H CB 0.514 30.028 29.762 -0.414 0.000 1.928 192 H HN 0.839 nan 8.280 nan 0.000 0.519 193 Y N 2.397 122.532 120.300 -0.275 0.000 2.385 193 Y HA 0.447 4.996 4.550 -0.002 0.000 0.346 193 Y C -0.193 175.694 175.900 -0.022 0.000 1.270 193 Y CA -0.904 57.157 58.100 -0.064 0.000 1.472 193 Y CB 0.334 38.755 38.460 -0.063 0.000 1.354 193 Y HN 0.264 nan 8.280 nan 0.000 0.611 194 I N 3.908 124.691 120.570 0.354 0.000 2.420 194 I HA 0.268 4.437 4.170 -0.002 0.000 0.282 194 I C -2.633 173.523 176.117 0.066 0.000 1.019 194 I CA -2.577 58.834 61.300 0.186 0.000 1.130 194 I CB 1.012 39.046 38.000 0.057 0.000 1.262 194 I HN 0.486 nan 8.210 nan 0.000 0.454 195 P HA 0.110 nan 4.420 nan 0.000 0.266 195 P C -2.566 174.460 177.300 -0.457 0.000 1.193 195 P CA -0.803 61.986 63.100 -0.519 0.000 0.770 195 P CB -0.277 31.317 31.700 -0.177 0.000 0.836 196 P HA 0.064 nan 4.420 nan 0.000 0.276 196 P C -0.112 177.028 177.300 -0.268 0.000 1.244 196 P CA -0.239 62.639 63.100 -0.371 0.000 0.801 196 P CB 0.411 31.873 31.700 -0.396 0.000 1.006 197 K N -1.310 118.972 120.400 -0.197 0.000 3.100 197 K HA -0.149 4.170 4.320 -0.002 0.000 0.261 197 K C 0.423 176.948 176.600 -0.125 0.000 0.920 197 K CA 0.679 56.879 56.287 -0.145 0.000 0.683 197 K CB -1.599 30.820 32.500 -0.135 0.000 1.349 197 K HN 0.559 nan 8.250 nan 0.000 0.473 198 S N -1.445 114.178 115.700 -0.129 0.000 2.873 198 S HA 0.596 5.065 4.470 -0.002 0.000 0.303 198 S C -1.146 173.399 174.600 -0.091 0.000 1.222 198 S CA 0.039 58.181 58.200 -0.097 0.000 0.923 198 S CB 2.066 65.213 63.200 -0.088 0.000 1.286 198 S HN 0.384 nan 8.310 nan 0.000 0.571 199 T N -1.089 113.433 114.554 -0.053 0.000 2.841 199 T HA 0.718 5.067 4.350 -0.002 0.000 0.296 199 T C -1.776 172.945 174.700 0.035 0.000 1.166 199 T CA -0.592 61.468 62.100 -0.066 0.000 1.007 199 T CB 1.708 70.514 68.868 -0.103 0.000 1.253 199 T HN 0.704 nan 8.240 nan 0.000 0.511 200 W N 0.500 121.642 121.300 -0.264 0.000 3.167 200 W HA 0.650 5.309 4.660 -0.002 0.000 0.324 200 W C -2.032 174.210 176.519 -0.462 0.000 1.230 200 W CA -1.111 56.005 57.345 -0.380 0.000 1.184 200 W CB 2.083 31.275 29.460 -0.448 0.000 1.414 200 W HN 1.115 nan 8.180 nan 0.000 0.551 201 A N 4.318 126.440 122.820 -1.163 0.000 2.335 201 A HA 0.729 5.048 4.320 -0.002 0.000 0.304 201 A C -1.912 175.189 177.584 -0.805 0.000 1.118 201 A CA -0.442 51.153 52.037 -0.736 0.000 0.757 201 A CB 0.585 19.260 19.000 -0.542 0.000 1.188 201 A HN 0.403 nan 8.150 nan 0.000 0.460 202 F N 1.220 121.105 119.950 -0.110 0.000 2.425 202 F HA 0.375 4.901 4.527 -0.002 0.000 0.331 202 F C 0.337 176.124 175.800 -0.021 0.000 1.085 202 F CA -0.314 57.695 58.000 0.014 0.000 1.028 202 F CB 1.397 40.490 39.000 0.156 0.000 1.177 202 F HN 0.467 nan 8.300 nan 0.000 0.487 203 D N 2.580 123.104 120.400 0.206 0.000 2.302 203 D HA 0.440 5.079 4.640 -0.002 0.000 0.248 203 D C -0.029 176.358 176.300 0.144 0.000 1.094 203 D CA 0.088 54.161 54.000 0.122 0.000 0.897 203 D CB 1.226 42.079 40.800 0.088 0.000 1.200 203 D HN 0.276 nan 8.370 nan 0.000 0.429 214 V N 1.648 121.632 119.914 0.116 0.000 2.604 214 V HA 0.646 4.765 4.120 -0.002 0.000 0.305 214 V C 0.012 176.124 176.094 0.030 0.000 1.043 214 V CA -0.496 61.797 62.300 -0.011 0.000 0.888 214 V CB 1.769 33.285 31.823 -0.511 0.000 0.995 214 V HN 0.630 nan 8.190 nan 0.000 0.429 215 S N 2.852 118.571 115.700 0.031 0.000 2.568 215 S HA 0.886 5.355 4.470 -0.002 0.000 0.293 215 S C -1.351 173.365 174.600 0.193 0.000 1.089 215 S CA -0.638 57.588 58.200 0.044 0.000 0.945 215 S CB 1.913 65.085 63.200 -0.048 0.000 1.077 215 S HN 0.909 nan 8.310 nan 0.000 0.485 216 W N 0.843 122.158 121.300 0.026 0.000 3.146 216 W HA 0.750 5.409 4.660 -0.002 0.000 0.319 216 W C -1.810 174.800 176.519 0.151 0.000 1.258 216 W CA -0.972 56.423 57.345 0.084 0.000 1.189 216 W CB 0.674 30.239 29.460 0.176 0.000 1.412 216 W HN 0.497 nan 8.180 nan 0.000 0.567 217 R N 2.695 123.375 120.500 0.300 0.000 2.686 217 R HA 0.671 5.009 4.340 -0.002 0.000 0.283 217 R C -0.161 176.353 176.300 0.357 0.000 0.978 217 R CA -1.023 55.212 56.100 0.224 0.000 0.897 217 R CB 2.512 32.865 30.300 0.088 0.000 1.192 217 R HN 0.691 nan 8.270 nan 0.000 0.457 218 I N -0.951 119.836 120.570 0.362 0.000 3.062 218 I HA 0.523 4.692 4.170 -0.002 0.000 0.318 218 I C -0.301 175.926 176.117 0.184 0.000 1.026 218 I CA -0.880 60.598 61.300 0.296 0.000 1.096 218 I CB 0.907 39.093 38.000 0.311 0.000 1.348 218 I HN 0.426 nan 8.210 nan 0.000 0.543 219 I N 3.233 123.891 120.570 0.146 0.000 2.304 219 I HA 0.216 4.385 4.170 -0.002 0.000 0.291 219 I C -0.195 175.967 176.117 0.075 0.000 1.018 219 I CA -0.465 60.893 61.300 0.096 0.000 1.260 219 I CB 0.643 38.691 38.000 0.080 0.000 1.390 219 I HN 0.734 nan 8.210 nan 0.000 0.475 220 N N 3.533 122.267 118.700 0.058 0.000 2.399 220 N HA 0.020 4.758 4.740 -0.002 0.000 0.250 220 N C -0.092 175.430 175.510 0.020 0.000 1.272 220 N CA -0.414 52.657 53.050 0.035 0.000 0.928 220 N CB 0.387 38.891 38.487 0.029 0.000 1.158 220 N HN 0.407 nan 8.380 nan 0.000 0.463 221 D N -0.943 119.461 120.400 0.006 0.000 2.348 221 D HA -0.053 4.586 4.640 -0.002 0.000 0.248 221 D C -0.032 176.270 176.300 0.004 0.000 1.142 221 D CA 0.720 54.721 54.000 0.002 0.000 0.904 221 D CB -0.222 40.574 40.800 -0.008 0.000 0.901 221 D HN 0.589 nan 8.370 nan 0.000 0.523 222 Q N -0.786 119.019 119.800 0.008 0.000 2.165 222 Q HA 0.291 4.629 4.340 -0.002 0.000 0.245 222 Q C 1.207 177.214 176.000 0.012 0.000 0.841 222 Q CA -0.124 55.684 55.803 0.008 0.000 1.078 222 Q CB 1.150 29.892 28.738 0.007 0.000 1.169 222 Q HN 0.244 nan 8.270 nan 0.000 0.475 223 G N 0.382 109.192 108.800 0.015 0.000 2.270 223 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.268 223 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.268 223 G C 0.507 175.422 174.900 0.025 0.000 0.982 223 G CA 0.184 45.296 45.100 0.020 0.000 0.628 223 G HN 0.551 nan 8.290 nan 0.000 0.544 224 G N -0.954 107.859 108.800 0.023 0.000 2.522 224 G HA2 0.620 4.579 3.960 -0.002 0.000 0.304 224 G HA3 0.620 4.579 3.960 -0.002 0.000 0.304 224 G C -0.166 174.754 174.900 0.032 0.000 1.210 224 G CA -0.879 44.235 45.100 0.023 0.000 0.960 224 G HN 0.582 nan 8.290 nan 0.000 0.497 225 L N 0.599 121.839 121.223 0.028 0.000 2.275 225 L HA 0.264 4.603 4.340 -0.002 0.000 0.288 225 L C 0.127 177.012 176.870 0.025 0.000 1.046 225 L CA -0.716 54.147 54.840 0.037 0.000 0.805 225 L CB 1.551 43.629 42.059 0.031 0.000 1.193 225 L HN 0.587 nan 8.230 nan 0.000 0.426 226 D N 2.314 122.742 120.400 0.047 0.000 2.414 226 D HA 0.185 4.824 4.640 -0.002 0.000 0.251 226 D C 0.194 176.480 176.300 -0.023 0.000 1.252 226 D CA -0.378 53.644 54.000 0.037 0.000 0.999 226 D CB 0.793 41.655 40.800 0.104 0.000 1.093 226 D HN 0.406 nan 8.370 nan 0.000 0.515 227 R N 0.119 120.564 120.500 -0.092 0.000 2.863 227 R HA 0.302 4.641 4.340 -0.002 0.000 0.273 227 R C -0.320 175.700 176.300 -0.468 0.000 1.057 227 R CA -0.711 55.224 56.100 -0.275 0.000 1.191 227 R CB 0.004 30.092 30.300 -0.353 0.000 1.104 227 R HN 0.379 nan 8.270 nan 0.000 0.519 228 L N 1.144 122.032 121.223 -0.558 0.000 2.312 228 L HA 0.376 4.715 4.340 -0.002 0.000 0.281 228 L C -1.328 174.986 176.870 -0.927 0.000 1.070 228 L CA -0.341 54.153 54.840 -0.576 0.000 0.805 228 L CB 0.782 42.642 42.059 -0.332 0.000 1.174 228 L HN 0.535 nan 8.230 nan 0.000 0.434 229 Y N 1.873 121.736 120.300 -0.729 0.000 2.598 229 Y HA 0.726 5.275 4.550 -0.002 0.000 0.340 229 Y C 0.153 175.601 175.900 -0.752 0.000 1.038 229 Y CA -0.821 56.785 58.100 -0.824 0.000 1.100 229 Y CB 2.245 40.010 38.460 -1.158 0.000 1.281 229 Y HN 0.508 nan 8.280 nan 0.000 0.488 230 S N 0.729 116.296 115.700 -0.220 0.000 2.548 230 S HA 0.709 5.178 4.470 -0.002 0.000 0.286 230 S C -1.036 173.664 174.600 0.167 0.000 1.098 230 S CA -1.025 57.157 58.200 -0.029 0.000 0.930 230 S CB 2.258 65.446 63.200 -0.021 0.000 1.070 230 S HN 0.547 nan 8.310 nan 0.000 0.480 231 K N 0.621 121.173 120.400 0.254 0.000 2.367 231 K HA 0.534 4.853 4.320 -0.002 0.000 0.272 231 K C -1.142 175.576 176.600 0.195 0.000 1.046 231 K CA -0.834 55.618 56.287 0.275 0.000 0.895 231 K CB 1.165 33.933 32.500 0.447 0.000 1.512 231 K HN 0.462 nan 8.250 nan 0.000 0.433 232 N N -0.763 118.056 118.700 0.199 0.000 2.619 232 N HA 0.711 5.450 4.740 -0.002 0.000 0.294 232 N C -1.520 174.107 175.510 0.194 0.000 1.279 232 N CA -0.529 52.623 53.050 0.170 0.000 0.867 232 N CB 1.800 40.363 38.487 0.127 0.000 1.329 232 N HN 0.251 nan 8.380 nan 0.000 0.557 233 V N 0.000 120.020 119.914 0.177 0.000 2.409 233 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 233 V CA 0.000 62.413 62.300 0.188 0.000 1.235 233 V CB 0.000 31.987 31.823 0.273 0.000 1.184 233 V HN 0.000 nan 8.190 nan 0.000 0.556