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 1q66_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LXXXTKQSEE GVTFKSHLXX SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTXXXRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.312 176.300 0.019 0.000 0.893 11 R CA 0.000 56.102 56.100 0.004 0.000 0.921 11 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 12 P HA 0.178 nan 4.420 nan 0.000 0.276 12 P C -0.225 177.126 177.300 0.086 0.000 1.261 12 P CA -0.505 62.626 63.100 0.053 0.000 0.800 12 P CB 1.076 32.807 31.700 0.051 0.000 1.066 13 R N -0.123 120.451 120.500 0.125 0.000 2.083 13 R HA -0.060 4.332 4.340 0.088 0.000 0.237 13 R C -0.235 176.240 176.300 0.292 0.000 1.137 13 R CA 1.220 57.427 56.100 0.179 0.000 0.951 13 R CB -0.131 30.280 30.300 0.185 0.000 0.851 13 R HN 0.525 nan 8.270 nan 0.000 0.434 14 F N -0.578 119.430 119.950 0.096 0.000 2.623 14 F HA 0.313 4.892 4.527 0.087 0.000 0.323 14 F C -1.620 174.248 175.800 0.114 0.000 1.158 14 F CA -0.570 57.500 58.000 0.116 0.000 1.030 14 F CB 2.123 41.207 39.000 0.141 0.000 1.280 14 F HN -0.143 nan 8.300 nan 0.000 0.474 15 S N 6.682 122.160 115.700 -0.371 0.000 2.706 15 S HA 0.477 5.000 4.470 0.088 0.000 0.270 15 S C -1.970 172.468 174.600 -0.270 0.000 1.163 15 S CA -0.358 57.726 58.200 -0.193 0.000 1.042 15 S CB 0.355 63.514 63.200 -0.068 0.000 1.079 15 S HN 0.555 nan 8.310 nan 0.000 0.474 16 F N 5.629 125.369 119.950 -0.350 0.000 2.404 16 F HA 0.717 5.296 4.527 0.087 0.000 0.354 16 F C -0.060 175.672 175.800 -0.114 0.000 1.122 16 F CA -0.721 57.132 58.000 -0.245 0.000 1.080 16 F CB 1.359 40.281 39.000 -0.130 0.000 1.131 16 F HN 0.494 nan 8.300 nan 0.000 0.471 17 S N 6.669 122.042 115.700 -0.546 0.000 2.532 17 S HA 0.691 5.214 4.470 0.088 0.000 0.299 17 S C -0.794 173.396 174.600 -0.683 0.000 1.105 17 S CA -0.824 57.063 58.200 -0.522 0.000 1.018 17 S CB 1.294 64.343 63.200 -0.253 0.000 1.021 17 S HN 0.558 nan 8.310 nan 0.000 0.483 18 I N 3.045 123.259 120.570 -0.593 0.000 2.304 18 I HA 0.387 4.609 4.170 0.088 0.000 0.291 18 I C 1.142 177.117 176.117 -0.237 0.000 1.018 18 I CA -0.692 60.345 61.300 -0.438 0.000 1.260 18 I CB 1.414 39.199 38.000 -0.359 0.000 1.390 18 I HN 0.950 nan 8.210 nan 0.000 0.475 19 A N 5.421 128.133 122.820 -0.180 0.000 1.984 19 A HA 0.607 4.980 4.320 0.088 0.000 0.214 19 A C 0.976 178.506 177.584 -0.090 0.000 1.173 19 A CA 0.815 52.780 52.037 -0.119 0.000 0.673 19 A CB 0.193 19.134 19.000 -0.099 0.000 0.830 19 A HN 0.729 nan 8.150 nan 0.000 0.453 20 A N -0.834 121.934 122.820 -0.087 0.000 2.594 20 A HA 0.749 5.122 4.320 0.088 0.000 0.295 20 A C -0.726 176.825 177.584 -0.056 0.000 1.071 20 A CA -0.807 51.193 52.037 -0.062 0.000 0.685 20 A CB 1.115 20.083 19.000 -0.053 0.000 1.285 20 A HN 0.317 nan 8.150 nan 0.000 0.405 21 R N 0.266 120.746 120.500 -0.032 0.000 2.774 21 R HA 0.758 5.151 4.340 0.088 0.000 0.272 21 R C -1.344 174.964 176.300 0.014 0.000 1.000 21 R CA -0.766 55.325 56.100 -0.015 0.000 0.906 21 R CB 2.533 32.828 30.300 -0.008 0.000 1.227 21 R HN 0.762 nan 8.270 nan 0.000 0.468 22 E N 0.732 120.957 120.200 0.042 0.000 2.334 22 E HA 0.303 4.706 4.350 0.088 0.000 0.280 22 E C -0.094 176.573 176.600 0.111 0.000 0.899 22 E CA 0.209 56.661 56.400 0.087 0.000 0.813 22 E CB 1.265 31.050 29.700 0.142 0.000 1.318 22 E HN 0.811 nan 8.360 nan 0.000 0.399 23 G N 4.516 113.366 108.800 0.083 0.000 2.583 23 G HA2 -0.390 3.623 3.960 0.088 0.000 0.292 23 G HA3 -0.390 3.623 3.960 0.088 0.000 0.292 23 G C 0.613 175.559 174.900 0.076 0.000 1.203 23 G CA 0.528 45.676 45.100 0.081 0.000 0.987 23 G HN 0.570 nan 8.290 nan 0.000 0.554 24 K N 1.349 121.802 120.400 0.088 0.000 2.400 24 K HA 0.491 4.864 4.320 0.088 0.000 0.194 24 K C 1.406 178.058 176.600 0.087 0.000 1.033 24 K CA 0.550 56.887 56.287 0.082 0.000 1.021 24 K CB 0.221 32.766 32.500 0.074 0.000 0.808 24 K HN 0.774 nan 8.250 nan 0.000 0.505 25 A N 1.925 124.802 122.820 0.094 0.000 2.407 25 A HA 0.366 4.739 4.320 0.088 0.000 0.248 25 A C -0.321 177.249 177.584 -0.023 0.000 1.082 25 A CA -0.115 51.932 52.037 0.017 0.000 0.785 25 A CB 0.302 19.261 19.000 -0.068 0.000 1.020 25 A HN 0.166 nan 8.150 nan 0.000 0.489 26 R N -0.127 120.344 120.500 -0.049 0.000 2.771 26 R HA 0.768 5.160 4.340 0.088 0.000 0.274 26 R C -0.733 175.533 176.300 -0.057 0.000 0.987 26 R CA -0.446 55.632 56.100 -0.036 0.000 0.908 26 R CB 2.087 32.398 30.300 0.019 0.000 1.213 26 R HN 0.668 nan 8.270 nan 0.000 0.468 27 T N -0.221 114.295 114.554 -0.064 0.000 2.952 27 T HA 0.804 5.207 4.350 0.088 0.000 0.305 27 T C -0.672 173.990 174.700 -0.064 0.000 1.064 27 T CA 0.039 62.105 62.100 -0.057 0.000 1.008 27 T CB 1.440 70.252 68.868 -0.094 0.000 1.078 27 T HN 0.771 nan 8.240 nan 0.000 0.459 28 G N 1.937 110.721 108.800 -0.027 0.000 2.529 28 G HA2 0.647 4.660 3.960 0.088 0.000 0.238 28 G HA3 0.647 4.660 3.960 0.088 0.000 0.238 28 G C -0.828 174.070 174.900 -0.004 0.000 1.207 28 G CA 0.104 45.154 45.100 -0.082 0.000 0.928 28 G HN 1.198 nan 8.290 nan 0.000 0.495 29 T N -1.868 112.674 114.554 -0.019 0.000 2.894 29 T HA 0.718 5.120 4.350 0.088 0.000 0.309 29 T C -1.128 173.637 174.700 0.108 0.000 1.208 29 T CA -0.565 61.560 62.100 0.042 0.000 1.016 29 T CB 1.946 70.802 68.868 -0.020 0.000 1.192 29 T HN 0.618 nan 8.240 nan 0.000 0.491 30 I N 1.689 122.304 120.570 0.075 0.000 2.382 30 I HA 0.343 4.566 4.170 0.088 0.000 0.285 30 I C -0.068 175.987 176.117 -0.102 0.000 1.007 30 I CA -0.679 60.594 61.300 -0.045 0.000 1.142 30 I CB 1.649 39.607 38.000 -0.070 0.000 1.289 30 I HN 0.675 nan 8.210 nan 0.000 0.453 31 E N 7.517 127.624 120.200 -0.155 0.000 2.174 31 E HA 0.587 4.989 4.350 0.088 0.000 0.282 31 E C -0.733 175.823 176.600 -0.073 0.000 0.992 31 E CA -0.338 56.010 56.400 -0.087 0.000 0.803 31 E CB 1.731 31.391 29.700 -0.067 0.000 1.090 31 E HN 0.468 nan 8.360 nan 0.000 0.396 32 M N 1.543 121.141 119.600 -0.004 0.000 2.691 32 M HA 0.302 4.835 4.480 0.088 0.000 0.293 32 M C 0.760 177.085 176.300 0.041 0.000 1.259 32 M CA -0.851 54.484 55.300 0.058 0.000 0.827 32 M CB 1.756 34.420 32.600 0.107 0.000 1.753 32 M HN 0.258 nan 8.290 nan 0.000 0.465 33 K N 0.301 120.732 120.400 0.052 0.000 2.103 33 K HA -0.086 4.287 4.320 0.088 0.000 0.207 33 K C 1.454 178.048 176.600 -0.010 0.000 1.048 33 K CA 1.497 57.796 56.287 0.019 0.000 0.930 33 K CB -0.007 32.505 32.500 0.020 0.000 0.716 33 K HN 0.452 nan 8.250 nan 0.000 0.444 34 R N 0.030 120.523 120.500 -0.011 0.000 2.310 34 R HA 0.080 4.473 4.340 0.088 0.000 0.202 34 R C 0.443 176.721 176.300 -0.037 0.000 0.933 34 R CA 0.224 56.297 56.100 -0.045 0.000 1.054 34 R CB 0.722 30.984 30.300 -0.063 0.000 0.985 34 R HN 0.233 nan 8.270 nan 0.000 0.489 35 G N -0.660 108.133 108.800 -0.012 0.000 2.356 35 G HA2 0.051 4.064 3.960 0.088 0.000 0.300 35 G HA3 0.051 4.064 3.960 0.088 0.000 0.300 35 G C -1.580 173.322 174.900 0.003 0.000 1.331 35 G CA -1.032 44.058 45.100 -0.016 0.000 0.905 35 G HN -0.092 nan 8.290 nan 0.000 0.587 36 V N 0.417 120.331 119.914 -0.001 0.000 2.472 36 V HA 0.645 4.818 4.120 0.088 0.000 0.290 36 V C 0.259 176.368 176.094 0.024 0.000 1.037 36 V CA -0.535 61.767 62.300 0.003 0.000 0.908 36 V CB 1.464 33.282 31.823 -0.007 0.000 0.985 36 V HN 0.608 nan 8.190 nan 0.000 0.454 37 I N 4.651 125.238 120.570 0.029 0.000 2.362 37 I HA 0.475 4.698 4.170 0.088 0.000 0.289 37 I C 0.233 176.380 176.117 0.051 0.000 0.994 37 I CA -0.472 60.856 61.300 0.048 0.000 1.158 37 I CB 1.339 39.366 38.000 0.045 0.000 1.315 37 I HN 0.497 nan 8.210 nan 0.000 0.451 38 R N 3.890 124.422 120.500 0.053 0.000 2.340 38 R HA 0.445 4.838 4.340 0.088 0.000 0.300 38 R C -0.081 176.260 176.300 0.068 0.000 1.069 38 R CA -0.330 55.800 56.100 0.049 0.000 0.984 38 R CB 1.116 31.437 30.300 0.034 0.000 1.003 38 R HN 0.664 nan 8.270 nan 0.000 0.459 39 T N 0.432 115.035 114.554 0.081 0.000 2.887 39 T HA 0.467 4.870 4.350 0.088 0.000 0.288 39 T C -2.641 172.095 174.700 0.060 0.000 1.021 39 T CA -2.862 59.298 62.100 0.099 0.000 1.000 39 T CB 2.181 71.145 68.868 0.160 0.000 1.034 39 T HN 0.185 nan 8.240 nan 0.000 0.467 40 P HA 0.410 nan 4.420 nan 0.000 0.265 40 P C -1.006 176.395 177.300 0.168 0.000 1.193 40 P CA -0.105 63.080 63.100 0.141 0.000 0.765 40 P CB 0.381 32.187 31.700 0.177 0.000 0.823 41 A N 3.338 126.285 122.820 0.212 0.000 2.355 41 A HA 0.700 5.073 4.320 0.088 0.000 0.324 41 A C -1.462 176.310 177.584 0.313 0.000 1.117 41 A CA -0.484 51.672 52.037 0.198 0.000 0.785 41 A CB 0.661 19.715 19.000 0.090 0.000 1.254 41 A HN 0.465 nan 8.150 nan 0.000 0.453 42 F N 2.147 122.186 119.950 0.149 0.000 2.444 42 F HA 0.685 5.262 4.527 0.084 0.000 0.342 42 F C -0.390 175.448 175.800 0.064 0.000 1.121 42 F CA -0.896 57.198 58.000 0.157 0.000 0.997 42 F CB 1.529 40.619 39.000 0.151 0.000 1.130 42 F HN 0.478 nan 8.300 nan 0.000 0.454 43 M N 8.439 127.567 119.600 -0.787 0.000 2.066 43 M HA 0.362 4.895 4.480 0.088 0.000 0.340 43 M C -2.533 173.314 176.300 -0.756 0.000 1.053 43 M CA -1.821 53.133 55.300 -0.576 0.000 0.983 43 M CB 1.262 33.610 32.600 -0.421 0.000 1.520 43 M HN 0.322 nan 8.290 nan 0.000 0.428 44 P HA 0.093 nan 4.420 nan 0.000 0.268 44 P C -0.785 176.355 177.300 -0.266 0.000 1.205 44 P CA -0.227 62.728 63.100 -0.242 0.000 0.771 44 P CB 0.628 32.260 31.700 -0.113 0.000 0.858 45 V N 3.279 123.086 119.914 -0.178 0.000 2.439 45 V HA 0.565 4.738 4.120 0.088 0.000 0.282 45 V C 0.910 176.937 176.094 -0.111 0.000 1.039 45 V CA -0.251 61.965 62.300 -0.141 0.000 0.913 45 V CB 1.281 33.056 31.823 -0.079 0.000 0.983 45 V HN 0.700 nan 8.190 nan 0.000 0.460 46 G N 2.377 111.104 108.800 -0.121 0.000 2.384 46 G HA2 0.442 4.455 3.960 0.088 0.000 0.316 46 G HA3 0.442 4.455 3.960 0.088 0.000 0.316 46 G C 0.561 175.438 174.900 -0.038 0.000 1.160 46 G CA -0.096 44.945 45.100 -0.097 0.000 0.936 46 G HN 0.659 nan 8.290 nan 0.000 0.455 47 T N 2.320 116.861 114.554 -0.022 0.000 2.668 47 T HA 0.035 4.438 4.350 0.088 0.000 0.258 47 T C 1.796 176.505 174.700 0.014 0.000 1.051 47 T CA 1.635 63.741 62.100 0.009 0.000 1.155 47 T CB 0.058 68.889 68.868 -0.062 0.000 0.864 47 T HN 0.650 nan 8.240 nan 0.000 0.413 48 A N 0.253 123.056 122.820 -0.029 0.000 3.232 48 A HA 0.731 5.104 4.320 0.088 0.000 0.312 48 A C 0.879 178.487 177.584 0.040 0.000 1.185 48 A CA 0.166 52.208 52.037 0.007 0.000 1.011 48 A CB -0.907 18.072 19.000 -0.036 0.000 1.096 48 A HN 0.964 nan 8.150 nan 0.000 0.543 49 A N -0.447 122.403 122.820 0.050 0.000 2.869 49 A HA -0.039 4.334 4.320 0.088 0.000 0.280 49 A C 0.553 178.131 177.584 -0.010 0.000 1.458 49 A CA 1.421 53.499 52.037 0.068 0.000 0.776 49 A CB -2.165 16.974 19.000 0.232 0.000 1.028 49 A HN 2.238 nan 8.150 nan 0.000 0.547 50 T N -1.554 112.975 114.554 -0.041 0.000 3.225 50 T HA 0.466 4.869 4.350 0.088 0.000 0.356 50 T C -0.676 173.979 174.700 -0.076 0.000 1.460 50 T CA 0.292 62.354 62.100 -0.063 0.000 1.126 50 T CB 1.208 70.041 68.868 -0.057 0.000 1.321 50 T HN 1.239 nan 8.240 nan 0.000 0.478 51 V N 6.126 125.984 119.914 -0.093 0.000 2.405 51 V HA 0.322 4.495 4.120 0.088 0.000 0.264 51 V C 1.032 177.093 176.094 -0.055 0.000 1.048 51 V CA -0.508 61.736 62.300 -0.093 0.000 0.966 51 V CB 0.643 32.394 31.823 -0.121 0.000 1.015 51 V HN 0.948 nan 8.190 nan 0.000 0.477 52 K N 5.205 125.577 120.400 -0.045 0.000 2.392 52 K HA -0.085 4.288 4.320 0.088 0.000 0.259 52 K C 1.070 177.655 176.600 -0.026 0.000 1.141 52 K CA 0.887 57.153 56.287 -0.034 0.000 1.208 52 K CB -0.336 32.148 32.500 -0.027 0.000 0.786 52 K HN 1.309 nan 8.250 nan 0.000 0.498 53 A N 3.029 125.832 122.820 -0.029 0.000 2.861 53 A HA -0.193 4.180 4.320 0.088 0.000 0.261 53 A C -0.353 177.224 177.584 -0.012 0.000 1.351 53 A CA 1.365 53.387 52.037 -0.025 0.000 0.904 53 A CB -1.947 17.034 19.000 -0.030 0.000 1.076 53 A HN 0.589 nan 8.150 nan 0.000 0.729 54 L N -1.225 119.994 121.223 -0.007 0.000 2.408 54 L HA 0.468 4.861 4.340 0.088 0.000 0.268 54 L C 0.358 177.240 176.870 0.020 0.000 0.986 54 L CA -0.902 53.946 54.840 0.014 0.000 0.820 54 L CB 1.949 44.023 42.059 0.024 0.000 1.303 54 L HN 0.236 nan 8.230 nan 0.000 0.411 55 K N 2.308 122.732 120.400 0.040 0.000 2.202 55 K HA 0.199 4.572 4.320 0.088 0.000 0.264 55 K C -1.682 174.976 176.600 0.096 0.000 1.010 55 K CA -1.473 54.846 56.287 0.052 0.000 0.940 55 K CB 1.054 33.587 32.500 0.055 0.000 0.983 55 K HN 0.226 nan 8.250 nan 0.000 0.475 56 P HA -0.262 nan 4.420 nan 0.000 0.216 56 P C 0.753 178.230 177.300 0.296 0.000 1.150 56 P CA 1.413 64.680 63.100 0.278 0.000 0.843 56 P CB 0.118 32.012 31.700 0.325 0.000 0.787 57 E N -1.229 119.075 120.200 0.173 0.000 2.153 57 E HA -0.143 4.260 4.350 0.088 0.000 0.194 57 E C 1.332 178.019 176.600 0.144 0.000 0.988 57 E CA 1.512 57.992 56.400 0.132 0.000 0.811 57 E CB -1.475 28.274 29.700 0.082 0.000 0.746 57 E HN 0.172 nan 8.360 nan 0.000 0.466 58 T N 1.193 115.829 114.554 0.137 0.000 2.857 58 T HA -0.061 4.342 4.350 0.088 0.000 0.266 58 T C 2.116 176.907 174.700 0.151 0.000 1.048 58 T CA 1.142 63.319 62.100 0.129 0.000 1.139 58 T CB -0.152 68.779 68.868 0.105 0.000 0.874 58 T HN 0.031 nan 8.240 nan 0.000 0.455 59 V N 1.892 121.910 119.914 0.173 0.000 2.343 59 V HA -0.166 4.007 4.120 0.088 0.000 0.247 59 V C 2.667 178.927 176.094 0.276 0.000 1.051 59 V CA 1.676 64.080 62.300 0.174 0.000 1.036 59 V CB -0.576 31.300 31.823 0.088 0.000 0.654 59 V HN 0.256 nan 8.190 nan 0.000 0.451 60 R N 1.275 122.007 120.500 0.386 0.000 2.075 60 R HA -0.048 4.345 4.340 0.088 0.000 0.232 60 R C 2.128 178.536 176.300 0.181 0.000 1.126 60 R CA 1.860 58.148 56.100 0.312 0.000 0.963 60 R CB -1.074 29.323 30.300 0.162 0.000 0.858 60 R HN 0.426 nan 8.270 nan 0.000 0.435 61 A N -0.345 122.566 122.820 0.151 0.000 1.978 61 A HA -0.167 4.205 4.320 0.088 0.000 0.220 61 A C 2.120 179.779 177.584 0.125 0.000 1.170 61 A CA 2.098 54.206 52.037 0.119 0.000 0.636 61 A CB -1.215 17.852 19.000 0.113 0.000 0.810 61 A HN 0.646 nan 8.150 nan 0.000 0.448 62 T N -4.404 110.235 114.554 0.142 0.000 3.035 62 T HA 0.318 4.721 4.350 0.088 0.000 0.268 62 T C 1.440 176.220 174.700 0.133 0.000 1.109 62 T CA 1.429 63.612 62.100 0.138 0.000 1.119 62 T CB -0.078 68.873 68.868 0.138 0.000 0.900 62 T HN 1.678 nan 8.240 nan 0.000 0.503 63 G N 0.654 109.540 108.800 0.142 0.000 2.192 63 G HA2 0.110 4.123 3.960 0.088 0.000 0.193 63 G HA3 0.110 4.123 3.960 0.088 0.000 0.193 63 G C 0.235 175.231 174.900 0.160 0.000 0.999 63 G CA -0.178 44.999 45.100 0.129 0.000 0.659 63 G HN 1.075 nan 8.290 nan 0.000 0.503 64 A N 0.421 123.364 122.820 0.206 0.000 2.477 64 A HA 0.540 4.913 4.320 0.088 0.000 0.246 64 A C 0.987 178.758 177.584 0.312 0.000 1.078 64 A CA 0.919 53.096 52.037 0.233 0.000 0.770 64 A CB 0.305 19.420 19.000 0.192 0.000 1.011 64 A HN 0.165 nan 8.150 nan 0.000 0.494 65 D N 0.599 121.147 120.400 0.247 0.000 2.392 65 D HA 0.209 4.902 4.640 0.088 0.000 0.206 65 D C 0.189 176.701 176.300 0.353 0.000 1.046 65 D CA 0.809 54.954 54.000 0.242 0.000 0.865 65 D CB 0.480 41.360 40.800 0.133 0.000 0.969 65 D HN 0.578 nan 8.370 nan 0.000 0.509 66 I N 0.508 121.259 120.570 0.302 0.000 2.918 66 I HA 0.302 4.525 4.170 0.088 0.000 0.301 66 I C -1.749 174.321 176.117 -0.078 0.000 1.312 66 I CA -0.980 60.458 61.300 0.229 0.000 1.007 66 I CB 2.324 40.370 38.000 0.076 0.000 1.281 66 I HN -0.229 nan 8.210 nan 0.000 0.440 67 I N 3.940 124.339 120.570 -0.286 0.000 3.002 67 I HA 0.576 4.799 4.170 0.088 0.000 0.310 67 I C -1.792 174.126 176.117 -0.331 0.000 1.087 67 I CA -0.970 60.046 61.300 -0.474 0.000 1.017 67 I CB 2.102 39.584 38.000 -0.864 0.000 1.226 67 I HN 0.614 nan 8.210 nan 0.000 0.443 68 L N 2.734 123.781 121.223 -0.294 0.000 2.295 68 L HA 0.766 5.159 4.340 0.088 0.000 0.285 68 L C 0.104 176.876 176.870 -0.163 0.000 1.035 68 L CA -0.249 54.467 54.840 -0.206 0.000 0.806 68 L CB 1.342 43.297 42.059 -0.174 0.000 1.214 68 L HN 0.912 nan 8.230 nan 0.000 0.426 69 G N 2.666 111.396 108.800 -0.117 0.000 2.335 69 G HA2 0.158 4.170 3.960 0.088 0.000 0.316 69 G HA3 0.158 4.170 3.960 0.088 0.000 0.316 69 G C -0.652 174.241 174.900 -0.012 0.000 1.129 69 G CA -0.547 44.509 45.100 -0.072 0.000 0.899 69 G HN 0.802 nan 8.290 nan 0.000 0.448 70 N N 2.446 121.164 118.700 0.030 0.000 2.448 70 N HA 0.082 4.875 4.740 0.088 0.000 0.250 70 N C 1.554 177.128 175.510 0.106 0.000 1.136 70 N CA -0.398 52.710 53.050 0.097 0.000 0.953 70 N CB 0.468 39.067 38.487 0.188 0.000 1.251 70 N HN 0.378 nan 8.380 nan 0.000 0.502 71 T N 2.406 117.010 114.554 0.083 0.000 2.652 71 T HA -0.248 4.155 4.350 0.088 0.000 0.267 71 T C 1.431 176.181 174.700 0.084 0.000 1.039 71 T CA 1.227 63.372 62.100 0.076 0.000 1.153 71 T CB -0.519 68.398 68.868 0.081 0.000 0.863 71 T HN 0.613 nan 8.240 nan 0.000 0.428 72 Y N 2.141 122.409 120.300 -0.053 0.000 2.062 72 Y HA -0.336 4.267 4.550 0.087 0.000 0.276 72 Y C 2.558 178.394 175.900 -0.107 0.000 1.189 72 Y CA 1.815 59.832 58.100 -0.139 0.000 1.130 72 Y CB -0.758 37.524 38.460 -0.298 0.000 0.959 72 Y HN 0.409 nan 8.280 nan 0.000 0.499 73 H N -0.430 118.602 119.070 -0.063 0.000 2.357 73 H HA -0.090 4.520 4.556 0.089 0.000 0.301 73 H C 2.490 177.759 175.328 -0.097 0.000 1.082 73 H CA 1.786 57.764 56.048 -0.117 0.000 1.342 73 H CB -0.500 29.278 29.762 0.028 0.000 1.389 73 H HN 0.389 nan 8.280 nan 0.000 0.511 74 L N 0.879 122.143 121.223 0.069 0.000 2.083 74 L HA -0.177 4.215 4.340 0.088 0.000 0.209 74 L C 2.764 179.609 176.870 -0.042 0.000 1.083 74 L CA 1.148 56.000 54.840 0.019 0.000 0.752 74 L CB -0.447 41.627 42.059 0.024 0.000 0.899 74 L HN 0.288 nan 8.230 nan 0.000 0.433 75 M N -1.615 117.947 119.600 -0.064 0.000 2.374 75 M HA -0.113 4.420 4.480 0.088 0.000 0.264 75 M C 1.790 177.995 176.300 -0.159 0.000 1.067 75 M CA 1.727 56.974 55.300 -0.088 0.000 1.103 75 M CB -0.237 32.333 32.600 -0.050 0.000 1.402 75 M HN 0.160 nan 8.290 nan 0.000 0.444 76 L N -0.290 120.821 121.223 -0.186 0.000 2.221 76 L HA 0.256 4.649 4.340 0.088 0.000 0.202 76 L C 1.305 178.116 176.870 -0.099 0.000 1.074 76 L CA 0.338 55.054 54.840 -0.206 0.000 0.795 76 L CB 0.179 42.101 42.059 -0.228 0.000 0.960 76 L HN 0.315 nan 8.230 nan 0.000 0.458 77 R N 0.332 120.797 120.500 -0.058 0.000 2.510 77 R HA 0.225 4.618 4.340 0.088 0.000 0.287 77 R C -2.345 173.959 176.300 0.007 0.000 1.084 77 R CA -1.169 54.919 56.100 -0.020 0.000 0.934 77 R CB 2.070 32.365 30.300 -0.009 0.000 1.201 77 R HN -0.261 nan 8.270 nan 0.000 0.431 78 P HA 0.160 nan 4.420 nan 0.000 0.249 78 P C -0.095 177.162 177.300 -0.073 0.000 1.229 78 P CA 0.543 63.624 63.100 -0.032 0.000 0.788 78 P CB 0.573 32.254 31.700 -0.032 0.000 1.072 79 G N -0.173 108.577 108.800 -0.083 0.000 2.784 79 G HA2 0.057 4.070 3.960 0.088 0.000 0.686 79 G HA3 0.057 4.070 3.960 0.088 0.000 0.686 79 G C 0.660 175.496 174.900 -0.106 0.000 1.156 79 G CA -0.447 44.601 45.100 -0.086 0.000 0.757 79 G HN 0.168 nan 8.290 nan 0.000 0.642 80 A N 0.986 123.757 122.820 -0.083 0.000 1.873 80 A HA 0.119 4.492 4.320 0.088 0.000 0.215 80 A C 2.118 179.648 177.584 -0.091 0.000 1.186 80 A CA 2.446 54.433 52.037 -0.082 0.000 0.616 80 A CB -0.401 18.570 19.000 -0.048 0.000 0.823 80 A HN 0.907 nan 8.150 nan 0.000 0.442 81 E N -0.492 119.666 120.200 -0.069 0.000 2.085 81 E HA -0.182 4.221 4.350 0.088 0.000 0.194 81 E C 2.152 178.700 176.600 -0.087 0.000 0.994 81 E CA 1.461 57.823 56.400 -0.063 0.000 0.801 81 E CB -0.259 29.416 29.700 -0.041 0.000 0.743 81 E HN 0.634 nan 8.360 nan 0.000 0.453 82 R N 0.350 120.788 120.500 -0.104 0.000 2.073 82 R HA -0.085 4.307 4.340 0.088 0.000 0.234 82 R C 2.218 178.393 176.300 -0.208 0.000 1.134 82 R CA 1.352 57.374 56.100 -0.130 0.000 0.952 82 R CB -0.327 29.897 30.300 -0.126 0.000 0.850 82 R HN 0.184 nan 8.270 nan 0.000 0.433 83 I N 0.824 121.225 120.570 -0.282 0.000 2.226 83 I HA -0.253 3.970 4.170 0.088 0.000 0.245 83 I C 2.531 178.512 176.117 -0.226 0.000 1.100 83 I CA 1.267 62.327 61.300 -0.399 0.000 1.374 83 I CB -0.392 37.375 38.000 -0.388 0.000 1.057 83 I HN 0.357 nan 8.210 nan 0.000 0.413 84 A N 0.831 123.557 122.820 -0.155 0.000 1.902 84 A HA -0.222 4.150 4.320 0.088 0.000 0.217 84 A C 2.299 179.832 177.584 -0.084 0.000 1.181 84 A CA 1.570 53.539 52.037 -0.113 0.000 0.623 84 A CB -0.435 18.504 19.000 -0.103 0.000 0.818 84 A HN 0.320 nan 8.150 nan 0.000 0.443 85 K N -0.394 119.957 120.400 -0.082 0.000 2.097 85 K HA -0.026 4.347 4.320 0.088 0.000 0.206 85 K C 1.435 178.010 176.600 -0.042 0.000 1.049 85 K CA 1.228 57.483 56.287 -0.054 0.000 0.933 85 K CB -0.338 32.132 32.500 -0.050 0.000 0.717 85 K HN 0.474 nan 8.250 nan 0.000 0.442 86 L N -0.388 120.796 121.223 -0.066 0.000 2.599 86 L HA 0.053 4.446 4.340 0.088 0.000 0.230 86 L C 1.149 178.031 176.870 0.020 0.000 1.141 86 L CA 0.463 55.292 54.840 -0.018 0.000 0.877 86 L CB 0.043 42.077 42.059 -0.042 0.000 1.009 86 L HN 0.491 nan 8.230 nan 0.000 0.447 87 G N -0.813 107.984 108.800 -0.005 0.000 2.184 87 G HA2 -0.008 4.005 3.960 0.088 0.000 0.206 87 G HA3 -0.008 4.005 3.960 0.088 0.000 0.206 87 G C 0.511 175.430 174.900 0.031 0.000 0.995 87 G CA -0.301 44.811 45.100 0.021 0.000 0.651 87 G HN 0.801 nan 8.290 nan 0.000 0.511 88 G N -1.654 107.148 108.800 0.003 0.000 2.619 88 G HA2 0.220 4.233 3.960 0.088 0.000 0.686 88 G HA3 0.220 4.233 3.960 0.088 0.000 0.686 88 G C 0.389 175.345 174.900 0.094 0.000 1.256 88 G CA -0.051 45.067 45.100 0.030 0.000 0.826 88 G HN 1.468 nan 8.290 nan 0.000 0.619 89 L N 0.427 121.701 121.223 0.085 0.000 2.083 89 L HA 0.083 4.476 4.340 0.088 0.000 0.209 89 L C 2.533 179.493 176.870 0.150 0.000 1.083 89 L CA 3.066 57.971 54.840 0.110 0.000 0.752 89 L CB -0.962 41.094 42.059 -0.005 0.000 0.899 89 L HN 0.761 nan 8.230 nan 0.000 0.433 90 H N -1.682 117.481 119.070 0.156 0.000 2.290 90 H HA -0.158 4.451 4.556 0.087 0.000 0.298 90 H C 2.557 177.978 175.328 0.155 0.000 1.087 90 H CA 2.086 58.238 56.048 0.173 0.000 1.291 90 H CB -0.495 29.340 29.762 0.121 0.000 1.369 90 H HN 0.410 nan 8.280 nan 0.000 0.492 91 S N -0.453 115.406 115.700 0.264 0.000 2.368 91 S HA -0.184 4.339 4.470 0.088 0.000 0.224 91 S C 2.046 176.772 174.600 0.209 0.000 1.029 91 S CA 1.012 59.324 58.200 0.187 0.000 0.988 91 S CB -0.509 62.779 63.200 0.146 0.000 0.838 91 S HN 0.342 nan 8.310 nan 0.000 0.462 92 F N 3.248 123.234 119.950 0.059 0.000 2.043 92 F HA -0.117 4.467 4.527 0.096 0.000 0.297 92 F C 2.225 178.049 175.800 0.040 0.000 1.121 92 F CA 2.332 60.355 58.000 0.037 0.000 1.199 92 F CB -0.577 38.435 39.000 0.021 0.000 0.968 92 F HN 0.400 nan 8.300 nan 0.000 0.478 93 M N -1.465 118.174 119.600 0.065 0.000 2.556 93 M HA 0.389 4.921 4.480 0.088 0.000 0.245 93 M C 1.312 177.636 176.300 0.039 0.000 1.128 93 M CA 1.012 56.282 55.300 -0.051 0.000 1.069 93 M CB -0.079 32.529 32.600 0.014 0.000 1.469 93 M HN 0.243 nan 8.290 nan 0.000 0.494 94 G N 1.492 110.354 108.800 0.103 0.000 2.171 94 G HA2 -0.237 3.776 3.960 0.088 0.000 0.238 94 G HA3 -0.237 3.776 3.960 0.088 0.000 0.238 94 G C -0.793 174.228 174.900 0.201 0.000 1.039 94 G CA 0.144 45.314 45.100 0.116 0.000 0.759 94 G HN 0.760 nan 8.290 nan 0.000 0.501 95 W N 1.855 123.182 121.300 0.045 0.000 2.424 95 W HA 0.502 5.204 4.660 0.070 0.000 0.318 95 W C 0.104 176.721 176.519 0.163 0.000 1.016 95 W CA -0.178 57.202 57.345 0.059 0.000 1.268 95 W CB 1.249 30.714 29.460 0.008 0.000 1.297 95 W HN 0.274 nan 8.180 nan 0.000 0.428 96 D N 3.517 123.774 120.400 -0.239 0.000 2.349 96 D HA 0.073 4.766 4.640 0.088 0.000 0.214 96 D C 0.383 176.549 176.300 -0.223 0.000 1.063 96 D CA 0.161 54.087 54.000 -0.123 0.000 0.847 96 D CB 0.349 41.067 40.800 -0.137 0.000 0.933 96 D HN 0.208 nan 8.370 nan 0.000 0.513 97 R N 0.110 120.261 120.500 -0.581 0.000 2.606 97 R HA 0.495 4.888 4.340 0.088 0.000 0.249 97 R C -2.432 174.049 176.300 0.301 0.000 1.127 97 R CA -2.044 53.891 56.100 -0.275 0.000 1.133 97 R CB 0.107 30.094 30.300 -0.521 0.000 1.243 97 R HN -0.044 nan 8.270 nan 0.000 0.558 98 P HA -0.002 nan 4.420 nan 0.000 0.266 98 P C -0.819 176.746 177.300 0.442 0.000 1.193 98 P CA 0.812 64.128 63.100 0.360 0.000 0.770 98 P CB 0.424 32.245 31.700 0.201 0.000 0.836 99 I N 2.656 123.404 120.570 0.298 0.000 2.533 99 I HA 0.354 4.577 4.170 0.088 0.000 0.290 99 I C -0.401 175.713 176.117 -0.005 0.000 1.056 99 I CA -0.900 60.443 61.300 0.072 0.000 1.057 99 I CB 1.945 39.899 38.000 -0.078 0.000 1.240 99 I HN 0.176 nan 8.210 nan 0.000 0.423 100 L N 6.515 127.675 121.223 -0.105 0.000 2.307 100 L HA 0.643 5.036 4.340 0.088 0.000 0.284 100 L C -0.163 176.639 176.870 -0.114 0.000 1.023 100 L CA -0.023 54.721 54.840 -0.159 0.000 0.810 100 L CB 1.611 43.493 42.059 -0.295 0.000 1.231 100 L HN 0.719 nan 8.230 nan 0.000 0.423 101 T N -0.183 114.329 114.554 -0.071 0.000 2.829 101 T HA 0.388 4.791 4.350 0.088 0.000 0.280 101 T C -0.411 174.288 174.700 -0.001 0.000 0.999 101 T CA -0.880 61.205 62.100 -0.025 0.000 0.983 101 T CB 1.728 70.600 68.868 0.007 0.000 0.968 101 T HN 0.526 nan 8.240 nan 0.000 0.446 102 D N 0.812 121.224 120.400 0.020 0.000 2.377 102 D HA 0.237 4.930 4.640 0.088 0.000 0.245 102 D C 1.473 177.814 176.300 0.068 0.000 1.196 102 D CA -0.412 53.609 54.000 0.036 0.000 0.962 102 D CB 1.383 42.200 40.800 0.029 0.000 1.127 102 D HN 0.602 nan 8.370 nan 0.000 0.471 103 S N 0.004 115.757 115.700 0.089 0.000 2.527 103 S HA 0.187 4.710 4.470 0.088 0.000 0.222 103 S C 1.679 176.422 174.600 0.239 0.000 0.985 103 S CA 0.609 58.920 58.200 0.185 0.000 0.921 103 S CB 0.030 63.378 63.200 0.247 0.000 0.772 103 S HN 0.872 nan 8.310 nan 0.000 0.529 104 G N 0.796 109.684 108.800 0.147 0.000 2.284 104 G HA2 -0.281 3.732 3.960 0.088 0.000 0.247 104 G HA3 -0.281 3.732 3.960 0.088 0.000 0.247 104 G C 1.066 176.008 174.900 0.071 0.000 1.012 104 G CA 0.224 45.404 45.100 0.135 0.000 0.618 104 G HN 0.940 nan 8.290 nan 0.000 0.521 105 G N -0.321 108.556 108.800 0.129 0.000 2.418 105 G HA2 -0.052 3.961 3.960 0.088 0.000 0.217 105 G HA3 -0.052 3.961 3.960 0.088 0.000 0.217 105 G C 1.405 176.212 174.900 -0.155 0.000 1.158 105 G CA 1.734 46.799 45.100 -0.058 0.000 0.771 105 G HN 0.589 nan 8.290 nan 0.000 0.545 106 Y N 1.673 121.830 120.300 -0.239 0.000 2.181 106 Y HA -0.083 4.520 4.550 0.088 0.000 0.288 106 Y C 3.440 179.173 175.900 -0.278 0.000 1.146 106 Y CA 2.611 60.579 58.100 -0.219 0.000 1.164 106 Y CB -0.515 37.841 38.460 -0.174 0.000 0.982 106 Y HN 0.344 nan 8.280 nan 0.000 0.515 107 Q N -0.373 119.299 119.800 -0.212 0.000 2.084 107 Q HA -0.125 4.268 4.340 0.088 0.000 0.202 107 Q C 2.358 177.819 176.000 -0.898 0.000 0.978 107 Q CA 2.183 57.689 55.803 -0.496 0.000 0.844 107 Q CB -1.533 26.909 28.738 -0.493 0.000 0.898 107 Q HN 0.438 nan 8.270 nan 0.000 0.426 108 V N 0.676 120.045 119.914 -0.908 0.000 2.392 108 V HA -0.201 3.972 4.120 0.088 0.000 0.249 108 V C 1.775 177.540 176.094 -0.550 0.000 1.059 108 V CA 1.534 63.273 62.300 -0.935 0.000 1.051 108 V CB -0.398 30.933 31.823 -0.820 0.000 0.658 108 V HN 0.660 nan 8.190 nan 0.000 0.455 109 M N -0.447 118.893 119.600 -0.434 0.000 3.092 109 M HA 0.238 4.771 4.480 0.088 0.000 0.228 109 M C 0.809 176.889 176.300 -0.365 0.000 1.301 109 M CA 0.418 55.521 55.300 -0.328 0.000 1.216 109 M CB -0.231 32.191 32.600 -0.296 0.000 1.356 109 M HN 0.339 nan 8.290 nan 0.000 0.463 110 S N -1.451 114.029 115.700 -0.367 0.000 2.462 110 S HA 0.280 4.802 4.470 0.088 0.000 0.269 110 S C 0.155 174.607 174.600 -0.248 0.000 1.005 110 S CA -0.258 57.765 58.200 -0.295 0.000 1.260 110 S CB 0.966 63.977 63.200 -0.315 0.000 0.990 110 S HN 0.303 nan 8.310 nan 0.000 0.477 116 K N 3.179 123.661 120.400 0.137 0.000 2.310 116 K HA 0.306 4.679 4.320 0.088 0.000 0.290 116 K C -0.090 176.595 176.600 0.141 0.000 1.077 116 K CA -0.345 56.010 56.287 0.113 0.000 0.922 116 K CB 0.607 33.163 32.500 0.093 0.000 1.057 116 K HN 0.653 nan 8.250 nan 0.000 0.479 117 Q N 1.906 121.786 119.800 0.134 0.000 2.222 117 Q HA 0.291 4.684 4.340 0.088 0.000 0.252 117 Q C -0.695 175.408 176.000 0.172 0.000 0.926 117 Q CA -0.565 55.344 55.803 0.178 0.000 0.899 117 Q CB 1.920 30.754 28.738 0.159 0.000 1.250 117 Q HN 0.830 nan 8.270 nan 0.000 0.441 118 S N -0.429 115.415 115.700 0.240 0.000 2.643 118 S HA 0.161 4.684 4.470 0.088 0.000 0.270 118 S C 0.259 175.067 174.600 0.346 0.000 1.166 118 S CA -0.792 57.538 58.200 0.216 0.000 0.815 118 S CB 1.239 64.536 63.200 0.162 0.000 1.139 118 S HN 0.660 nan 8.310 nan 0.000 0.472 119 E N 0.379 120.747 120.200 0.281 0.000 2.333 119 E HA -0.062 4.340 4.350 0.088 0.000 0.198 119 E C 1.400 178.312 176.600 0.520 0.000 1.007 119 E CA 1.570 58.199 56.400 0.382 0.000 0.845 119 E CB -0.082 29.750 29.700 0.220 0.000 0.766 119 E HN 0.628 nan 8.360 nan 0.000 0.507 120 E N -0.999 119.385 120.200 0.307 0.000 2.318 120 E HA 0.206 4.609 4.350 0.088 0.000 0.193 120 E C 0.566 177.173 176.600 0.012 0.000 0.998 120 E CA 0.762 57.254 56.400 0.153 0.000 0.859 120 E CB 0.507 30.257 29.700 0.083 0.000 0.812 120 E HN 0.290 nan 8.360 nan 0.000 0.492 121 G N -1.475 107.403 108.800 0.130 0.000 2.491 121 G HA2 0.141 4.154 3.960 0.088 0.000 0.183 121 G HA3 0.141 4.154 3.960 0.088 0.000 0.183 121 G C -1.611 173.420 174.900 0.219 0.000 1.221 121 G CA -0.281 44.810 45.100 -0.014 0.000 0.996 121 G HN 0.299 nan 8.290 nan 0.000 0.474 122 V N 0.303 120.341 119.914 0.207 0.000 2.760 122 V HA 0.796 4.969 4.120 0.088 0.000 0.309 122 V C -0.665 175.622 176.094 0.322 0.000 1.077 122 V CA 0.128 62.594 62.300 0.276 0.000 0.910 122 V CB 1.951 33.954 31.823 0.301 0.000 1.008 122 V HN 1.138 nan 8.190 nan 0.000 0.424 123 T N 7.640 122.365 114.554 0.286 0.000 2.824 123 T HA 0.829 5.232 4.350 0.088 0.000 0.280 123 T C -0.871 174.044 174.700 0.359 0.000 0.995 123 T CA -0.082 62.163 62.100 0.242 0.000 1.009 123 T CB 1.011 69.941 68.868 0.104 0.000 0.955 123 T HN 0.802 nan 8.240 nan 0.000 0.452 124 F N -0.537 119.485 119.950 0.120 0.000 2.711 124 F HA 0.746 5.326 4.527 0.088 0.000 0.313 124 F C -1.279 174.613 175.800 0.153 0.000 1.141 124 F CA -1.604 56.477 58.000 0.135 0.000 0.941 124 F CB 1.270 40.370 39.000 0.166 0.000 1.349 124 F HN 0.202 nan 8.300 nan 0.000 0.464 125 K N 1.118 121.669 120.400 0.251 0.000 2.206 125 K HA 0.476 4.849 4.320 0.088 0.000 0.264 125 K C -0.430 176.371 176.600 0.337 0.000 0.967 125 K CA -0.972 55.405 56.287 0.150 0.000 0.844 125 K CB 1.893 34.461 32.500 0.114 0.000 1.099 125 K HN 0.756 nan 8.250 nan 0.000 0.441 126 S N 2.541 118.417 115.700 0.294 0.000 2.546 126 S HA -0.069 4.454 4.470 0.088 0.000 0.290 126 S C 1.436 176.206 174.600 0.284 0.000 1.290 126 S CA -0.447 57.963 58.200 0.350 0.000 1.069 126 S CB 0.208 63.538 63.200 0.217 0.000 0.846 126 S HN 0.760 nan 8.310 nan 0.000 0.495 127 H N 5.091 124.299 119.070 0.229 0.000 2.495 127 H HA 0.115 4.723 4.556 0.087 0.000 0.287 127 H C 0.791 176.196 175.328 0.128 0.000 1.033 127 H CA 0.426 56.583 56.048 0.181 0.000 1.307 127 H CB -0.411 29.482 29.762 0.218 0.000 1.401 127 H HN 0.498 nan 8.280 nan 0.000 0.555 132 R N 2.364 122.609 120.500 -0.423 0.000 2.297 132 R HA 0.528 4.921 4.340 0.088 0.000 0.308 132 R C -1.087 174.760 176.300 -0.754 0.000 1.029 132 R CA -0.245 55.595 56.100 -0.434 0.000 0.929 132 R CB 0.377 30.528 30.300 -0.250 0.000 1.046 132 R HN 0.726 nan 8.270 nan 0.000 0.461 133 H N 3.584 122.330 119.070 -0.541 0.000 2.806 133 H HA 0.265 4.874 4.556 0.089 0.000 0.367 133 H C -1.021 174.007 175.328 -0.500 0.000 1.136 133 H CA -0.810 54.862 56.048 -0.628 0.000 1.178 133 H CB 2.050 31.207 29.762 -1.009 0.000 1.718 133 H HN 0.445 nan 8.280 nan 0.000 0.540 134 M N 2.912 122.476 119.600 -0.059 0.000 2.364 134 M HA 0.418 4.951 4.480 0.088 0.000 0.334 134 M C -1.971 174.405 176.300 0.127 0.000 1.107 134 M CA -0.836 54.494 55.300 0.049 0.000 0.988 134 M CB 1.086 33.685 32.600 -0.002 0.000 1.673 134 M HN 0.384 nan 8.290 nan 0.000 0.441 135 L N 4.675 125.992 121.223 0.157 0.000 2.439 135 L HA 0.827 5.220 4.340 0.088 0.000 0.270 135 L C -1.098 175.549 176.870 -0.372 0.000 0.972 135 L CA 0.281 55.112 54.840 -0.016 0.000 0.836 135 L CB 1.822 43.999 42.059 0.197 0.000 1.255 135 L HN 0.940 nan 8.230 nan 0.000 0.404 136 S N 3.559 118.881 115.700 -0.630 0.000 2.709 136 S HA 0.740 5.263 4.470 0.088 0.000 0.302 136 S C -2.449 171.454 174.600 -1.162 0.000 1.127 136 S CA -1.373 56.325 58.200 -0.838 0.000 0.905 136 S CB 1.766 64.719 63.200 -0.411 0.000 1.151 136 S HN 0.386 nan 8.310 nan 0.000 0.510 137 P HA -0.063 nan 4.420 nan 0.000 0.215 137 P C 0.915 178.042 177.300 -0.289 0.000 1.153 137 P CA 1.395 64.192 63.100 -0.505 0.000 0.853 137 P CB -0.005 31.558 31.700 -0.228 0.000 0.788 138 E N -0.958 119.100 120.200 -0.237 0.000 2.077 138 E HA -0.190 4.212 4.350 0.088 0.000 0.193 138 E C 2.138 178.656 176.600 -0.135 0.000 0.989 138 E CA 1.053 57.374 56.400 -0.131 0.000 0.800 138 E CB -0.594 29.046 29.700 -0.100 0.000 0.746 138 E HN -0.001 nan 8.360 nan 0.000 0.452 139 R N 0.399 120.778 120.500 -0.201 0.000 2.115 139 R HA 0.016 4.409 4.340 0.088 0.000 0.230 139 R C 2.224 178.443 176.300 -0.135 0.000 1.111 139 R CA 1.562 57.572 56.100 -0.149 0.000 0.976 139 R CB -0.820 29.389 30.300 -0.153 0.000 0.870 139 R HN 0.149 nan 8.270 nan 0.000 0.445 140 S N -0.240 115.318 115.700 -0.236 0.000 2.356 140 S HA -0.042 4.481 4.470 0.088 0.000 0.223 140 S C 1.809 176.413 174.600 0.006 0.000 1.032 140 S CA 1.222 59.352 58.200 -0.117 0.000 1.005 140 S CB -0.201 62.911 63.200 -0.147 0.000 0.867 140 S HN 0.312 nan 8.310 nan 0.000 0.449 141 I N 1.958 122.536 120.570 0.014 0.000 2.252 141 I HA -0.094 4.129 4.170 0.088 0.000 0.245 141 I C 2.570 178.739 176.117 0.086 0.000 1.102 141 I CA 1.466 62.822 61.300 0.093 0.000 1.385 141 I CB -1.585 36.484 38.000 0.115 0.000 1.064 141 I HN 0.558 nan 8.210 nan 0.000 0.414 142 E N 1.349 121.572 120.200 0.038 0.000 2.077 142 E HA -0.204 4.199 4.350 0.088 0.000 0.193 142 E C 2.411 179.064 176.600 0.088 0.000 0.989 142 E CA 1.160 57.597 56.400 0.061 0.000 0.800 142 E CB -0.011 29.698 29.700 0.015 0.000 0.746 142 E HN 0.432 nan 8.360 nan 0.000 0.452 143 I N 0.940 121.536 120.570 0.044 0.000 2.179 143 I HA -0.314 3.909 4.170 0.088 0.000 0.242 143 I C 2.608 178.752 176.117 0.045 0.000 1.088 143 I CA 1.389 62.708 61.300 0.031 0.000 1.357 143 I CB -0.300 37.712 38.000 0.020 0.000 1.051 143 I HN 0.220 nan 8.210 nan 0.000 0.409 144 Q N -0.541 119.304 119.800 0.075 0.000 2.170 144 Q HA -0.278 4.115 4.340 0.088 0.000 0.203 144 Q C 2.096 178.156 176.000 0.100 0.000 0.976 144 Q CA 1.723 57.578 55.803 0.086 0.000 0.858 144 Q CB -0.332 28.475 28.738 0.115 0.000 0.907 144 Q HN 0.582 nan 8.270 nan 0.000 0.433 145 H N 0.852 119.937 119.070 0.025 0.000 2.326 145 H HA -0.049 4.560 4.556 0.089 0.000 0.301 145 H C 1.777 177.106 175.328 0.001 0.000 1.081 145 H CA 1.403 57.452 56.048 0.002 0.000 1.334 145 H CB -0.184 29.560 29.762 -0.031 0.000 1.385 145 H HN 0.110 nan 8.280 nan 0.000 0.504 146 L N -0.071 121.069 121.223 -0.137 0.000 2.131 146 L HA -0.156 4.237 4.340 0.088 0.000 0.210 146 L C 2.340 179.120 176.870 -0.150 0.000 1.092 146 L CA 0.931 55.658 54.840 -0.189 0.000 0.759 146 L CB -0.328 41.689 42.059 -0.070 0.000 0.903 146 L HN 0.337 nan 8.230 nan 0.000 0.435 147 L N -0.517 120.657 121.223 -0.082 0.000 2.313 147 L HA 0.036 4.429 4.340 0.088 0.000 0.214 147 L C 1.426 178.290 176.870 -0.009 0.000 1.119 147 L CA 0.701 55.512 54.840 -0.049 0.000 0.809 147 L CB -0.578 41.469 42.059 -0.020 0.000 0.933 147 L HN 0.505 nan 8.230 nan 0.000 0.449 148 G N 0.484 109.270 108.800 -0.023 0.000 2.171 148 G HA2 -0.271 3.742 3.960 0.088 0.000 0.238 148 G HA3 -0.271 3.742 3.960 0.088 0.000 0.238 148 G C 0.298 175.309 174.900 0.184 0.000 1.039 148 G CA 0.361 45.495 45.100 0.056 0.000 0.759 148 G HN 0.319 nan 8.290 nan 0.000 0.501 149 S N -0.606 115.171 115.700 0.128 0.000 2.560 149 S HA 0.322 4.845 4.470 0.088 0.000 0.284 149 S C 1.365 176.071 174.600 0.177 0.000 1.327 149 S CA 0.640 58.925 58.200 0.143 0.000 1.055 149 S CB 0.537 63.791 63.200 0.090 0.000 0.868 149 S HN 0.287 nan 8.310 nan 0.000 0.506 150 D N 2.877 123.387 120.400 0.184 0.000 2.216 150 D HA 0.149 4.842 4.640 0.088 0.000 0.208 150 D C 0.200 176.566 176.300 0.110 0.000 0.960 150 D CA 0.938 55.035 54.000 0.163 0.000 0.861 150 D CB 0.227 41.135 40.800 0.180 0.000 0.985 150 D HN 0.502 nan 8.370 nan 0.000 0.493 151 I N 2.151 122.725 120.570 0.007 0.000 2.382 151 I HA 0.156 4.379 4.170 0.088 0.000 0.285 151 I C -0.576 175.461 176.117 -0.135 0.000 1.007 151 I CA -0.569 60.635 61.300 -0.161 0.000 1.142 151 I CB 2.414 40.153 38.000 -0.435 0.000 1.289 151 I HN -0.355 nan 8.210 nan 0.000 0.453 152 V N 6.815 126.703 119.914 -0.042 0.000 2.439 152 V HA 0.383 4.556 4.120 0.088 0.000 0.282 152 V C 0.399 176.473 176.094 -0.034 0.000 1.039 152 V CA -0.525 61.797 62.300 0.036 0.000 0.913 152 V CB 1.531 33.496 31.823 0.236 0.000 0.983 152 V HN 0.573 nan 8.190 nan 0.000 0.460 153 M N 3.633 123.232 119.600 -0.002 0.000 2.264 153 M HA 0.523 5.056 4.480 0.088 0.000 0.352 153 M C 0.345 176.670 176.300 0.042 0.000 1.173 153 M CA -0.471 54.831 55.300 0.003 0.000 1.075 153 M CB 1.255 33.862 32.600 0.013 0.000 1.621 153 M HN 0.732 nan 8.290 nan 0.000 0.457 154 A N 2.918 125.734 122.820 -0.007 0.000 2.466 154 A HA 0.246 4.619 4.320 0.088 0.000 0.238 154 A C -0.507 177.157 177.584 0.133 0.000 1.074 154 A CA -0.219 51.853 52.037 0.058 0.000 0.774 154 A CB -0.048 18.914 19.000 -0.064 0.000 1.015 154 A HN 0.743 nan 8.150 nan 0.000 0.498 155 F N 2.859 122.843 119.950 0.056 0.000 2.444 155 F HA 0.376 4.955 4.527 0.087 0.000 0.360 155 F C 0.162 176.095 175.800 0.222 0.000 1.106 155 F CA -0.274 57.764 58.000 0.063 0.000 1.170 155 F CB 0.467 39.434 39.000 -0.055 0.000 1.113 155 F HN 0.721 nan 8.300 nan 0.000 0.521 156 D N 4.074 124.334 120.400 -0.234 0.000 2.450 156 D HA 0.234 4.927 4.640 0.088 0.000 0.238 156 D C -1.364 174.894 176.300 -0.070 0.000 1.020 156 D CA -0.800 53.193 54.000 -0.012 0.000 1.010 156 D CB 1.452 42.230 40.800 -0.037 0.000 1.342 156 D HN 0.619 nan 8.370 nan 0.000 0.530 157 E N -0.508 119.706 120.200 0.025 0.000 2.204 157 E HA 0.368 4.771 4.350 0.088 0.000 0.276 157 E C -0.894 175.722 176.600 0.025 0.000 0.974 157 E CA -0.943 55.461 56.400 0.006 0.000 0.815 157 E CB 1.492 31.076 29.700 -0.192 0.000 1.119 157 E HN 0.536 nan 8.360 nan 0.000 0.393 158 C N 4.019 123.328 119.300 0.014 0.000 2.629 158 C HA 0.296 4.809 4.460 0.088 0.000 0.410 158 C C 0.066 175.058 174.990 0.005 0.000 1.339 158 C CA -0.054 58.972 59.018 0.015 0.000 1.810 158 C CB -0.785 26.704 27.740 -0.419 0.000 2.549 158 C HN 0.658 nan 8.230 nan 0.000 0.589 159 T N 8.957 123.566 114.554 0.091 0.000 2.853 159 T HA 0.345 4.748 4.350 0.088 0.000 0.317 159 T C -2.173 172.577 174.700 0.083 0.000 1.059 159 T CA -0.273 61.865 62.100 0.064 0.000 0.954 159 T CB 0.834 69.749 68.868 0.078 0.000 0.994 159 T HN 0.648 nan 8.240 nan 0.000 0.479 160 P HA 0.113 nan 4.420 nan 0.000 0.269 160 P C -1.250 176.129 177.300 0.131 0.000 1.211 160 P CA -0.294 62.837 63.100 0.052 0.000 0.781 160 P CB 0.365 32.068 31.700 0.005 0.000 0.877 161 Y N 1.911 122.211 120.300 -0.001 0.000 2.406 161 Y HA 0.450 5.054 4.550 0.088 0.000 0.340 161 Y C -2.299 173.601 175.900 -0.001 0.000 0.975 161 Y CA -2.287 55.813 58.100 0.000 0.000 1.056 161 Y CB 0.995 39.451 38.460 -0.007 0.000 1.210 161 Y HN 0.349 nan 8.280 nan 0.000 0.448 162 P HA 0.629 nan 4.420 nan 0.000 0.274 162 P C -1.646 175.542 177.300 -0.187 0.000 1.246 162 P CA -0.480 62.154 63.100 -0.776 0.000 0.795 162 P CB 1.527 32.822 31.700 -0.675 0.000 1.006 163 A N 0.622 123.436 122.820 -0.009 0.000 2.422 163 A HA 0.602 4.975 4.320 0.088 0.000 0.302 163 A C 0.195 177.906 177.584 0.211 0.000 1.041 163 A CA -0.541 51.559 52.037 0.104 0.000 0.708 163 A CB 1.048 20.145 19.000 0.161 0.000 1.257 163 A HN 0.684 nan 8.150 nan 0.000 0.414 164 T N 0.357 114.977 114.554 0.111 0.000 2.898 164 T HA 0.393 4.796 4.350 0.088 0.000 0.301 164 T C -1.852 172.839 174.700 -0.015 0.000 1.049 164 T CA -1.039 61.098 62.100 0.062 0.000 1.095 164 T CB 0.649 69.512 68.868 -0.009 0.000 0.976 164 T HN 0.259 nan 8.240 nan 0.000 0.539 165 P HA -0.136 nan 4.420 nan 0.000 0.216 165 P C 1.924 179.068 177.300 -0.260 0.000 1.150 165 P CA 1.176 63.906 63.100 -0.616 0.000 0.843 165 P CB -0.055 31.225 31.700 -0.700 0.000 0.787 166 S N -0.966 114.638 115.700 -0.159 0.000 2.355 166 S HA -0.149 4.373 4.470 0.088 0.000 0.222 166 S C 2.021 176.586 174.600 -0.058 0.000 1.031 166 S CA 0.998 59.140 58.200 -0.097 0.000 0.993 166 S CB -0.515 62.640 63.200 -0.074 0.000 0.859 166 S HN -0.085 nan 8.310 nan 0.000 0.453 167 R N 1.311 121.791 120.500 -0.032 0.000 2.092 167 R HA 0.182 4.575 4.340 0.088 0.000 0.231 167 R C 2.546 178.855 176.300 0.015 0.000 1.119 167 R CA 1.247 57.342 56.100 -0.008 0.000 0.970 167 R CB -1.614 28.690 30.300 0.006 0.000 0.864 167 R HN 0.537 nan 8.270 nan 0.000 0.440 168 A N 1.331 124.187 122.820 0.061 0.000 1.930 168 A HA -0.013 4.360 4.320 0.088 0.000 0.217 168 A C 2.381 180.000 177.584 0.058 0.000 1.175 168 A CA 1.699 53.810 52.037 0.124 0.000 0.627 168 A CB -0.497 18.706 19.000 0.337 0.000 0.815 168 A HN 0.322 nan 8.150 nan 0.000 0.443 169 A N -0.584 122.239 122.820 0.004 0.000 1.873 169 A HA -0.044 4.329 4.320 0.088 0.000 0.215 169 A C 2.450 180.011 177.584 -0.038 0.000 1.186 169 A CA 1.981 54.005 52.037 -0.022 0.000 0.616 169 A CB -0.923 18.044 19.000 -0.055 0.000 0.823 169 A HN 0.435 nan 8.150 nan 0.000 0.442 170 S N -0.379 115.293 115.700 -0.047 0.000 2.370 170 S HA -0.164 4.359 4.470 0.088 0.000 0.226 170 S C 2.352 176.892 174.600 -0.100 0.000 1.033 170 S CA 1.576 59.736 58.200 -0.067 0.000 1.011 170 S CB -0.396 62.769 63.200 -0.059 0.000 0.852 170 S HN 0.675 nan 8.310 nan 0.000 0.457 171 S N 0.994 116.644 115.700 -0.083 0.000 2.368 171 S HA -0.063 4.460 4.470 0.088 0.000 0.225 171 S C 1.972 176.494 174.600 -0.131 0.000 1.030 171 S CA 1.184 59.313 58.200 -0.118 0.000 0.999 171 S CB -0.370 62.795 63.200 -0.060 0.000 0.844 171 S HN 0.426 nan 8.310 nan 0.000 0.459 172 M N 1.313 120.873 119.600 -0.067 0.000 2.086 172 M HA -0.092 4.441 4.480 0.088 0.000 0.261 172 M C 1.771 178.024 176.300 -0.078 0.000 1.067 172 M CA 1.867 57.136 55.300 -0.052 0.000 1.116 172 M CB -1.076 31.523 32.600 -0.002 0.000 1.348 172 M HN 0.380 nan 8.290 nan 0.000 0.407 173 E N -0.272 119.878 120.200 -0.082 0.000 2.077 173 E HA -0.246 4.157 4.350 0.088 0.000 0.193 173 E C 2.139 178.651 176.600 -0.147 0.000 0.989 173 E CA 1.583 57.933 56.400 -0.083 0.000 0.800 173 E CB -0.289 29.369 29.700 -0.068 0.000 0.746 173 E HN 0.525 nan 8.360 nan 0.000 0.452 174 R N 0.609 120.957 120.500 -0.254 0.000 2.081 174 R HA -0.104 4.289 4.340 0.088 0.000 0.235 174 R C 2.257 178.207 176.300 -0.583 0.000 1.131 174 R CA 1.657 57.462 56.100 -0.491 0.000 0.960 174 R CB -0.101 29.796 30.300 -0.672 0.000 0.856 174 R HN -0.021 nan 8.270 nan 0.000 0.436 175 S N 0.380 115.853 115.700 -0.378 0.000 2.383 175 S HA -0.114 4.409 4.470 0.088 0.000 0.229 175 S C 1.812 176.418 174.600 0.010 0.000 1.030 175 S CA 1.338 59.445 58.200 -0.155 0.000 1.002 175 S CB -0.067 63.078 63.200 -0.091 0.000 0.829 175 S HN 0.300 nan 8.310 nan 0.000 0.467 176 M N 1.050 120.642 119.600 -0.013 0.000 2.175 176 M HA 0.052 4.585 4.480 0.088 0.000 0.264 176 M C 1.985 178.352 176.300 0.112 0.000 1.063 176 M CA 1.230 56.568 55.300 0.064 0.000 1.119 176 M CB -1.155 31.471 32.600 0.043 0.000 1.377 176 M HN 0.251 nan 8.290 nan 0.000 0.415 177 R N -1.245 119.294 120.500 0.065 0.000 2.092 177 R HA -0.162 4.231 4.340 0.088 0.000 0.231 177 R C 2.049 178.540 176.300 0.319 0.000 1.119 177 R CA 1.158 57.340 56.100 0.137 0.000 0.970 177 R CB -0.230 30.115 30.300 0.075 0.000 0.864 177 R HN 0.372 nan 8.270 nan 0.000 0.440 178 W N 0.569 121.938 121.300 0.114 0.000 2.467 178 W HA 0.095 4.808 4.660 0.088 0.000 0.275 178 W C 2.267 178.887 176.519 0.167 0.000 1.239 178 W CA 0.361 57.801 57.345 0.158 0.000 1.266 178 W CB -0.711 28.866 29.460 0.193 0.000 1.112 178 W HN 0.158 nan 8.180 nan 0.000 0.576 179 A N 0.293 123.335 122.820 0.369 0.000 1.930 179 A HA -0.192 4.181 4.320 0.088 0.000 0.217 179 A C 2.034 179.844 177.584 0.376 0.000 1.175 179 A CA 2.112 54.351 52.037 0.337 0.000 0.627 179 A CB -0.542 18.623 19.000 0.275 0.000 0.815 179 A HN 0.100 nan 8.150 nan 0.000 0.443 180 K N 0.279 120.845 120.400 0.277 0.000 2.057 180 K HA -0.045 4.328 4.320 0.088 0.000 0.206 180 K C 2.011 178.711 176.600 0.168 0.000 1.050 180 K CA 1.568 57.967 56.287 0.186 0.000 0.935 180 K CB -0.344 32.241 32.500 0.142 0.000 0.715 180 K HN 0.434 nan 8.250 nan 0.000 0.439 181 R N -0.151 120.469 120.500 0.199 0.000 2.115 181 R HA 0.008 4.401 4.340 0.088 0.000 0.230 181 R C 2.355 178.741 176.300 0.144 0.000 1.111 181 R CA 1.468 57.659 56.100 0.152 0.000 0.976 181 R CB -0.217 30.174 30.300 0.152 0.000 0.870 181 R HN 0.139 nan 8.270 nan 0.000 0.445 182 S N 0.535 116.354 115.700 0.199 0.000 2.368 182 S HA -0.142 4.380 4.470 0.088 0.000 0.224 182 S C 1.799 176.528 174.600 0.215 0.000 1.029 182 S CA 1.308 59.632 58.200 0.206 0.000 0.988 182 S CB -0.177 63.174 63.200 0.251 0.000 0.838 182 S HN 0.196 nan 8.310 nan 0.000 0.462 183 R N 2.233 122.852 120.500 0.199 0.000 2.083 183 R HA -0.103 4.290 4.340 0.088 0.000 0.237 183 R C 1.332 177.699 176.300 0.111 0.000 1.137 183 R CA 2.025 58.175 56.100 0.082 0.000 0.951 183 R CB -1.106 29.128 30.300 -0.111 0.000 0.851 183 R HN 0.229 nan 8.270 nan 0.000 0.434 184 D N 0.101 120.555 120.400 0.090 0.000 2.144 184 D HA -0.058 4.635 4.640 0.088 0.000 0.200 184 D C 1.722 178.071 176.300 0.080 0.000 0.978 184 D CA 1.710 55.753 54.000 0.072 0.000 0.833 184 D CB -0.417 40.415 40.800 0.053 0.000 0.961 184 D HN 0.397 nan 8.370 nan 0.000 0.470 185 A N 0.398 123.275 122.820 0.095 0.000 1.902 185 A HA -0.158 4.215 4.320 0.088 0.000 0.217 185 A C 2.108 179.743 177.584 0.084 0.000 1.181 185 A CA 0.930 53.007 52.037 0.065 0.000 0.623 185 A CB -0.996 18.040 19.000 0.059 0.000 0.818 185 A HN 0.242 nan 8.150 nan 0.000 0.443 186 F N 1.272 121.222 119.950 -0.001 0.000 2.102 186 F HA -0.189 4.391 4.527 0.087 0.000 0.298 186 F C 1.689 177.473 175.800 -0.026 0.000 1.105 186 F CA 2.180 60.177 58.000 -0.004 0.000 1.239 186 F CB -0.086 38.934 39.000 0.033 0.000 0.991 186 F HN 0.240 nan 8.300 nan 0.000 0.474 187 D N -0.591 119.937 120.400 0.213 0.000 2.224 187 D HA -0.099 4.594 4.640 0.088 0.000 0.205 187 D C 2.253 178.540 176.300 -0.022 0.000 0.965 187 D CA 1.191 55.246 54.000 0.091 0.000 0.852 187 D CB -0.305 40.556 40.800 0.102 0.000 0.947 187 D HN 0.227 nan 8.370 nan 0.000 0.494 188 S N -0.139 115.544 115.700 -0.029 0.000 2.607 188 S HA -0.016 4.507 4.470 0.088 0.000 0.224 188 S C 1.039 175.575 174.600 -0.106 0.000 0.969 188 S CA -0.004 58.164 58.200 -0.053 0.000 0.927 188 S CB 0.323 63.502 63.200 -0.034 0.000 0.772 188 S HN 0.132 nan 8.310 nan 0.000 0.533 189 R N 1.759 122.153 120.500 -0.177 0.000 2.287 189 R HA 0.243 4.636 4.340 0.088 0.000 0.316 189 R C 1.197 177.342 176.300 -0.258 0.000 1.050 189 R CA -0.298 55.647 56.100 -0.258 0.000 0.983 189 R CB 0.357 30.417 30.300 -0.400 0.000 1.140 189 R HN 0.091 nan 8.270 nan 0.000 0.528 190 K N 2.640 122.939 120.400 -0.168 0.000 2.015 190 K HA -0.288 4.085 4.320 0.088 0.000 0.216 190 K C 1.323 177.848 176.600 -0.125 0.000 1.052 190 K CA 2.250 58.464 56.287 -0.122 0.000 0.937 190 K CB 0.088 32.543 32.500 -0.074 0.000 0.719 190 K HN 0.648 nan 8.250 nan 0.000 0.446 191 E N 0.206 120.338 120.200 -0.114 0.000 2.110 191 E HA -0.281 4.122 4.350 0.088 0.000 0.193 191 E C 2.193 178.746 176.600 -0.079 0.000 0.988 191 E CA 1.499 57.869 56.400 -0.051 0.000 0.804 191 E CB 0.001 29.725 29.700 0.040 0.000 0.745 191 E HN 0.458 nan 8.360 nan 0.000 0.458 192 Q N -0.117 119.556 119.800 -0.212 0.000 2.049 192 Q HA -0.125 4.268 4.340 0.088 0.000 0.198 192 Q C 2.094 177.780 176.000 -0.524 0.000 0.971 192 Q CA 1.406 57.016 55.803 -0.323 0.000 0.833 192 Q CB -0.206 28.222 28.738 -0.518 0.000 0.896 192 Q HN 0.316 nan 8.270 nan 0.000 0.434 193 A N 0.747 123.218 122.820 -0.581 0.000 1.978 193 A HA -0.216 4.157 4.320 0.088 0.000 0.220 193 A C 1.654 179.216 177.584 -0.037 0.000 1.170 193 A CA 1.747 53.570 52.037 -0.356 0.000 0.636 193 A CB -0.419 18.480 19.000 -0.169 0.000 0.810 193 A HN 0.556 nan 8.150 nan 0.000 0.448 194 E N -0.886 119.285 120.200 -0.049 0.000 2.385 194 E HA -0.001 4.402 4.350 0.088 0.000 0.194 194 E C 0.835 177.466 176.600 0.050 0.000 1.013 194 E CA 0.448 56.859 56.400 0.019 0.000 0.866 194 E CB 0.060 29.761 29.700 0.002 0.000 0.832 194 E HN 0.568 nan 8.360 nan 0.000 0.500 195 N N -0.265 118.460 118.700 0.041 0.000 2.257 195 N HA 0.141 4.933 4.740 0.088 0.000 0.200 195 N C 0.004 175.586 175.510 0.121 0.000 1.163 195 N CA 0.178 53.270 53.050 0.070 0.000 0.891 195 N CB 1.278 39.788 38.487 0.040 0.000 1.067 195 N HN -0.032 nan 8.380 nan 0.000 0.497 196 A N 0.407 123.324 122.820 0.162 0.000 2.347 196 A HA 0.889 5.262 4.320 0.088 0.000 0.301 196 A C -0.818 177.015 177.584 0.415 0.000 1.163 196 A CA -0.464 51.733 52.037 0.267 0.000 0.860 196 A CB 1.306 20.471 19.000 0.276 0.000 1.367 196 A HN 0.091 nan 8.150 nan 0.000 0.461 197 A N -0.762 122.239 122.820 0.301 0.000 2.384 197 A HA 0.751 5.124 4.320 0.088 0.000 0.312 197 A C -1.363 176.139 177.584 -0.136 0.000 1.113 197 A CA -0.448 51.617 52.037 0.047 0.000 0.779 197 A CB 1.273 20.192 19.000 -0.135 0.000 1.307 197 A HN 1.553 nan 8.150 nan 0.000 0.436 198 L N 1.060 122.044 121.223 -0.397 0.000 2.381 198 L HA 0.776 5.169 4.340 0.088 0.000 0.274 198 L C -1.897 175.012 176.870 0.066 0.000 0.988 198 L CA -0.275 54.320 54.840 -0.408 0.000 0.824 198 L CB 1.163 42.601 42.059 -1.035 0.000 1.263 198 L HN 0.526 nan 8.230 nan 0.000 0.410 199 F N 2.665 122.435 119.950 -0.300 0.000 2.443 199 F HA 0.764 5.345 4.527 0.089 0.000 0.335 199 F C 0.959 176.337 175.800 -0.704 0.000 1.104 199 F CA -0.955 56.803 58.000 -0.402 0.000 1.013 199 F CB 1.929 40.788 39.000 -0.235 0.000 1.136 199 F HN 0.561 nan 8.300 nan 0.000 0.470 200 G N 2.859 110.983 108.800 -1.127 0.000 2.437 200 G HA2 0.648 4.661 3.960 0.088 0.000 0.319 200 G HA3 0.648 4.661 3.960 0.088 0.000 0.319 200 G C -1.017 173.538 174.900 -0.575 0.000 1.158 200 G CA -0.599 43.623 45.100 -1.463 0.000 0.899 200 G HN 0.529 nan 8.290 nan 0.000 0.502 201 I N 0.633 120.980 120.570 -0.372 0.000 2.418 201 I HA 0.233 4.456 4.170 0.088 0.000 0.287 201 I C 0.172 176.211 176.117 -0.129 0.000 1.008 201 I CA -0.540 60.637 61.300 -0.204 0.000 1.104 201 I CB 2.016 39.907 38.000 -0.183 0.000 1.264 201 I HN 0.416 nan 8.210 nan 0.000 0.438 202 Q N 5.889 125.635 119.800 -0.090 0.000 2.314 202 Q HA 0.240 4.633 4.340 0.088 0.000 0.258 202 Q C -0.861 175.105 176.000 -0.057 0.000 0.954 202 Q CA -0.186 55.589 55.803 -0.047 0.000 0.890 202 Q CB 1.134 29.852 28.738 -0.033 0.000 1.210 202 Q HN 0.528 nan 8.270 nan 0.000 0.410 203 Q N 1.111 120.896 119.800 -0.026 0.000 3.156 203 Q HA 0.568 4.961 4.340 0.088 0.000 0.301 203 Q C -0.030 175.986 176.000 0.027 0.000 1.026 203 Q CA 0.008 55.803 55.803 -0.014 0.000 0.827 203 Q CB 1.740 30.467 28.738 -0.018 0.000 1.490 203 Q HN 0.957 nan 8.270 nan 0.000 0.492 204 G N -0.313 108.521 108.800 0.057 0.000 2.173 204 G HA2 -0.155 3.858 3.960 0.088 0.000 0.142 204 G HA3 -0.155 3.858 3.960 0.088 0.000 0.142 204 G C 0.327 175.323 174.900 0.160 0.000 1.019 204 G CA 0.926 46.098 45.100 0.121 0.000 0.699 204 G HN 0.774 nan 8.290 nan 0.000 0.495 205 S N -2.241 113.510 115.700 0.085 0.000 3.949 205 S HA -0.359 4.164 4.470 0.088 0.000 0.626 205 S C 1.753 176.282 174.600 -0.118 0.000 2.168 205 S CA 3.385 61.589 58.200 0.006 0.000 4.124 205 S CB -1.215 62.016 63.200 0.052 0.000 0.220 205 S HN 2.009 nan 8.310 nan 0.000 0.750 206 V N -0.231 119.435 119.914 -0.413 0.000 3.271 206 V HA 0.569 4.742 4.120 0.088 0.000 0.327 206 V C 0.116 176.038 176.094 -0.286 0.000 1.389 206 V CA 0.111 62.218 62.300 -0.321 0.000 1.156 206 V CB -0.592 31.045 31.823 -0.310 0.000 1.103 206 V HN 0.459 nan 8.190 nan 0.000 0.453 207 F N 1.179 121.231 119.950 0.170 0.000 2.405 207 F HA 0.510 5.090 4.527 0.089 0.000 0.355 207 F C 1.584 177.376 175.800 -0.013 0.000 1.121 207 F CA -0.896 57.146 58.000 0.071 0.000 1.112 207 F CB 1.445 40.461 39.000 0.026 0.000 1.126 207 F HN 0.124 nan 8.300 nan 0.000 0.481 208 E N 2.893 122.996 120.200 -0.161 0.000 2.058 208 E HA -0.274 4.129 4.350 0.088 0.000 0.194 208 E C 1.910 178.388 176.600 -0.203 0.000 0.997 208 E CA 1.877 57.922 56.400 -0.591 0.000 0.801 208 E CB 0.052 29.101 29.700 -1.085 0.000 0.746 208 E HN 0.749 nan 8.360 nan 0.000 0.450 209 N N 0.680 119.321 118.700 -0.098 0.000 2.166 209 N HA -0.188 4.605 4.740 0.088 0.000 0.186 209 N C 1.845 177.353 175.510 -0.003 0.000 1.019 209 N CA 1.037 54.055 53.050 -0.053 0.000 0.856 209 N CB -0.468 37.990 38.487 -0.049 0.000 0.993 209 N HN 0.184 nan 8.380 nan 0.000 0.426 210 L N 1.049 122.304 121.223 0.052 0.000 2.093 210 L HA 0.058 4.451 4.340 0.088 0.000 0.208 210 L C 2.685 179.597 176.870 0.070 0.000 1.085 210 L CA 1.145 56.028 54.840 0.071 0.000 0.755 210 L CB -0.690 41.454 42.059 0.142 0.000 0.904 210 L HN 0.110 nan 8.230 nan 0.000 0.435 211 R N -0.679 119.879 120.500 0.096 0.000 2.096 211 R HA -0.174 4.219 4.340 0.088 0.000 0.235 211 R C 2.184 178.517 176.300 0.055 0.000 1.127 211 R CA 1.065 57.224 56.100 0.100 0.000 0.968 211 R CB -0.462 29.962 30.300 0.207 0.000 0.861 211 R HN 0.377 nan 8.270 nan 0.000 0.440 212 Q N 1.190 121.008 119.800 0.029 0.000 2.046 212 Q HA -0.138 4.255 4.340 0.088 0.000 0.200 212 Q C 1.979 177.983 176.000 0.006 0.000 0.975 212 Q CA 1.727 57.534 55.803 0.006 0.000 0.836 212 Q CB -0.078 28.648 28.738 -0.019 0.000 0.896 212 Q HN 0.358 nan 8.270 nan 0.000 0.428 213 Q N -0.755 119.050 119.800 0.008 0.000 2.096 213 Q HA -0.164 4.229 4.340 0.088 0.000 0.204 213 Q C 2.237 178.250 176.000 0.021 0.000 0.982 213 Q CA 1.572 57.381 55.803 0.010 0.000 0.850 213 Q CB -0.330 28.412 28.738 0.007 0.000 0.901 213 Q HN 0.363 nan 8.270 nan 0.000 0.422 214 S N 0.033 115.749 115.700 0.026 0.000 2.356 214 S HA -0.176 4.347 4.470 0.088 0.000 0.223 214 S C 1.994 176.619 174.600 0.042 0.000 1.032 214 S CA 1.120 59.340 58.200 0.033 0.000 1.005 214 S CB -0.246 62.970 63.200 0.027 0.000 0.867 214 S HN 0.467 nan 8.310 nan 0.000 0.449 215 A N 1.632 124.465 122.820 0.021 0.000 1.883 215 A HA -0.136 4.237 4.320 0.088 0.000 0.217 215 A C 1.893 179.482 177.584 0.008 0.000 1.186 215 A CA 1.970 54.005 52.037 -0.004 0.000 0.624 215 A CB -0.949 18.024 19.000 -0.045 0.000 0.822 215 A HN 0.585 nan 8.150 nan 0.000 0.444 216 D N 0.145 120.552 120.400 0.011 0.000 2.117 216 D HA -0.071 4.622 4.640 0.088 0.000 0.197 216 D C 2.242 178.573 176.300 0.052 0.000 0.987 216 D CA 1.547 55.558 54.000 0.018 0.000 0.829 216 D CB -0.512 40.295 40.800 0.011 0.000 0.961 216 D HN 0.437 nan 8.370 nan 0.000 0.460 217 A N 0.767 123.626 122.820 0.066 0.000 1.902 217 A HA -0.148 4.225 4.320 0.088 0.000 0.217 217 A C 2.158 179.839 177.584 0.163 0.000 1.181 217 A CA 0.951 53.044 52.037 0.093 0.000 0.623 217 A CB -0.627 18.422 19.000 0.082 0.000 0.818 217 A HN 0.124 nan 8.150 nan 0.000 0.443 218 L N -0.418 120.933 121.223 0.214 0.000 2.046 218 L HA -0.100 4.293 4.340 0.088 0.000 0.208 218 L C 2.953 180.112 176.870 0.483 0.000 1.077 218 L CA 1.926 57.015 54.840 0.415 0.000 0.747 218 L CB -1.113 41.185 42.059 0.398 0.000 0.896 218 L HN 0.405 nan 8.230 nan 0.000 0.432 219 A N -1.045 121.938 122.820 0.271 0.000 1.930 219 A HA -0.213 4.160 4.320 0.088 0.000 0.217 219 A C 2.264 179.925 177.584 0.127 0.000 1.175 219 A CA 1.571 53.715 52.037 0.178 0.000 0.627 219 A CB -0.462 18.540 19.000 0.003 0.000 0.815 219 A HN 0.412 nan 8.150 nan 0.000 0.443 220 E N 0.529 120.786 120.200 0.096 0.000 2.110 220 E HA -0.134 4.269 4.350 0.088 0.000 0.193 220 E C 1.640 178.256 176.600 0.026 0.000 0.988 220 E CA 1.498 57.929 56.400 0.053 0.000 0.804 220 E CB -0.414 29.315 29.700 0.048 0.000 0.745 220 E HN 0.646 nan 8.360 nan 0.000 0.458 221 I N -0.287 120.302 120.570 0.033 0.000 2.233 221 I HA 0.025 4.248 4.170 0.088 0.000 0.243 221 I C 0.989 176.957 176.117 -0.249 0.000 1.093 221 I CA 0.806 62.048 61.300 -0.097 0.000 1.380 221 I CB -0.398 37.550 38.000 -0.087 0.000 1.067 221 I HN 0.308 nan 8.210 nan 0.000 0.413 222 G N 1.006 109.694 108.800 -0.186 0.000 3.322 222 G HA2 -0.165 3.848 3.960 0.088 0.000 0.686 222 G HA3 -0.165 3.848 3.960 0.088 0.000 0.686 222 G C -0.858 173.689 174.900 -0.589 0.000 1.015 222 G CA -0.827 44.166 45.100 -0.179 0.000 0.826 222 G HN 0.065 nan 8.290 nan 0.000 0.538 223 F N 0.445 120.301 119.950 -0.156 0.000 2.650 223 F HA 0.545 5.125 4.527 0.088 0.000 0.320 223 F C 1.007 176.532 175.800 -0.458 0.000 1.091 223 F CA -0.957 56.780 58.000 -0.439 0.000 0.962 223 F CB 1.541 40.069 39.000 -0.787 0.000 1.363 223 F HN 0.339 nan 8.300 nan 0.000 0.482 224 D N 0.246 120.445 120.400 -0.335 0.000 2.289 224 D HA 0.201 4.894 4.640 0.088 0.000 0.207 224 D C 0.618 176.513 176.300 -0.675 0.000 0.966 224 D CA 0.868 54.549 54.000 -0.531 0.000 0.868 224 D CB 0.460 40.685 40.800 -0.958 0.000 0.943 224 D HN 0.583 nan 8.370 nan 0.000 0.514 225 G N -0.729 107.376 108.800 -1.159 0.000 2.677 225 G HA2 0.475 4.488 3.960 0.088 0.000 0.291 225 G HA3 0.475 4.488 3.960 0.088 0.000 0.291 225 G C -2.048 172.029 174.900 -1.372 0.000 1.435 225 G CA -0.707 43.421 45.100 -1.620 0.000 0.826 225 G HN -0.092 nan 8.290 nan 0.000 0.491 226 Y N -0.044 119.923 120.300 -0.555 0.000 2.373 226 Y HA 0.688 5.291 4.550 0.088 0.000 0.336 226 Y C 0.528 176.352 175.900 -0.127 0.000 0.979 226 Y CA -0.718 57.224 58.100 -0.264 0.000 1.080 226 Y CB 2.298 40.671 38.460 -0.145 0.000 1.190 226 Y HN 0.811 nan 8.280 nan 0.000 0.446 227 A N 2.256 125.072 122.820 -0.008 0.000 2.303 227 A HA 0.758 5.131 4.320 0.088 0.000 0.317 227 A C -0.977 176.524 177.584 -0.138 0.000 1.149 227 A CA -0.720 51.276 52.037 -0.069 0.000 0.822 227 A CB 0.780 19.673 19.000 -0.179 0.000 1.131 227 A HN 0.540 nan 8.150 nan 0.000 0.493 228 V N 2.685 122.483 119.914 -0.193 0.000 2.304 228 V HA 0.509 4.682 4.120 0.088 0.000 0.269 228 V C 0.990 176.943 176.094 -0.234 0.000 1.036 228 V CA 0.270 62.466 62.300 -0.173 0.000 0.840 228 V CB 0.522 32.256 31.823 -0.149 0.000 1.036 228 V HN 1.099 nan 8.190 nan 0.000 0.466 229 G N 2.604 111.274 108.800 -0.216 0.000 2.531 229 G HA2 0.558 4.571 3.960 0.088 0.000 0.313 229 G HA3 0.558 4.571 3.960 0.088 0.000 0.313 229 G C 0.895 175.679 174.900 -0.194 0.000 1.238 229 G CA -0.028 44.913 45.100 -0.265 0.000 0.994 229 G HN 1.457 nan 8.290 nan 0.000 0.493 230 G N -1.846 106.828 108.800 -0.210 0.000 2.162 230 G HA2 -0.228 3.784 3.960 0.088 0.000 0.260 230 G HA3 -0.228 3.784 3.960 0.088 0.000 0.260 230 G C 0.316 175.156 174.900 -0.101 0.000 0.976 230 G CA 0.799 45.848 45.100 -0.086 0.000 0.655 230 G HN 0.580 nan 8.290 nan 0.000 0.533 231 L N -1.365 119.769 121.223 -0.148 0.000 2.299 231 L HA 0.717 5.110 4.340 0.088 0.000 0.268 231 L C 1.604 178.397 176.870 -0.129 0.000 1.012 231 L CA -0.633 54.112 54.840 -0.157 0.000 0.816 231 L CB 1.411 43.386 42.059 -0.141 0.000 1.355 231 L HN 1.203 nan 8.230 nan 0.000 0.457 232 A N 0.445 123.188 122.820 -0.128 0.000 2.800 232 A HA -0.115 4.258 4.320 0.088 0.000 0.292 232 A C 0.248 177.803 177.584 -0.048 0.000 1.474 232 A CA 0.755 52.748 52.037 -0.073 0.000 0.744 232 A CB -2.213 16.770 19.000 -0.029 0.000 1.044 232 A HN 0.935 nan 8.150 nan 0.000 0.489 233 V N -3.929 115.926 119.914 -0.098 0.000 3.070 233 V HA 0.679 4.852 4.120 0.088 0.000 0.345 233 V C 1.342 177.433 176.094 -0.005 0.000 1.403 233 V CA 0.552 62.841 62.300 -0.018 0.000 1.155 233 V CB -0.195 31.645 31.823 0.029 0.000 1.140 233 V HN 2.458 nan 8.190 nan 0.000 0.505 234 G N 1.698 110.464 108.800 -0.056 0.000 2.131 234 G HA2 -0.221 3.792 3.960 0.088 0.000 0.201 234 G HA3 -0.221 3.792 3.960 0.088 0.000 0.201 234 G C 0.657 175.544 174.900 -0.022 0.000 1.000 234 G CA 0.387 45.497 45.100 0.017 0.000 0.680 234 G HN 0.755 nan 8.290 nan 0.000 0.514 235 E N 0.840 120.846 120.200 -0.324 0.000 2.299 235 E HA 0.381 4.784 4.350 0.088 0.000 0.193 235 E C 1.202 177.717 176.600 -0.142 0.000 0.998 235 E CA 1.177 57.339 56.400 -0.396 0.000 0.851 235 E CB 0.037 29.281 29.700 -0.760 0.000 0.795 235 E HN 2.032 nan 8.360 nan 0.000 0.492 236 G N 1.817 110.537 108.800 -0.133 0.000 2.719 236 G HA2 -0.281 3.732 3.960 0.088 0.000 0.686 236 G HA3 -0.281 3.732 3.960 0.088 0.000 0.686 236 G C 0.110 174.894 174.900 -0.193 0.000 1.201 236 G CA 0.053 45.084 45.100 -0.115 0.000 0.768 236 G HN 0.196 nan 8.290 nan 0.000 0.629 237 Q N 0.131 119.782 119.800 -0.249 0.000 2.096 237 Q HA -0.173 4.219 4.340 0.088 0.000 0.204 237 Q C 2.029 177.713 176.000 -0.526 0.000 0.982 237 Q CA 2.539 58.047 55.803 -0.492 0.000 0.850 237 Q CB -0.133 28.274 28.738 -0.551 0.000 0.901 237 Q HN 0.697 nan 8.270 nan 0.000 0.422 238 D N 0.087 120.322 120.400 -0.275 0.000 2.116 238 D HA -0.204 4.489 4.640 0.088 0.000 0.193 238 D C 1.737 177.997 176.300 -0.066 0.000 0.998 238 D CA 1.638 55.566 54.000 -0.121 0.000 0.836 238 D CB -0.126 40.640 40.800 -0.056 0.000 0.951 238 D HN 0.304 nan 8.370 nan 0.000 0.449 239 E N -0.071 120.075 120.200 -0.091 0.000 2.072 239 E HA -0.116 4.287 4.350 0.088 0.000 0.191 239 E C 1.986 178.524 176.600 -0.104 0.000 0.985 239 E CA 0.717 57.073 56.400 -0.073 0.000 0.801 239 E CB -0.225 29.428 29.700 -0.078 0.000 0.750 239 E HN 0.287 nan 8.360 nan 0.000 0.452 240 M N -0.774 118.737 119.600 -0.148 0.000 2.117 240 M HA -0.139 4.394 4.480 0.088 0.000 0.262 240 M C 1.273 177.604 176.300 0.052 0.000 1.065 240 M CA 1.416 56.651 55.300 -0.109 0.000 1.114 240 M CB -0.127 32.391 32.600 -0.137 0.000 1.361 240 M HN 0.114 nan 8.290 nan 0.000 0.408 241 F N 0.451 120.349 119.950 -0.087 0.000 2.171 241 F HA -0.119 4.461 4.527 0.087 0.000 0.300 241 F C 2.663 178.381 175.800 -0.135 0.000 1.090 241 F CA 1.353 59.307 58.000 -0.078 0.000 1.293 241 F CB -1.312 37.670 39.000 -0.030 0.000 1.013 241 F HN 0.274 nan 8.300 nan 0.000 0.486 242 R N 0.320 120.856 120.500 0.058 0.000 2.081 242 R HA -0.127 4.266 4.340 0.088 0.000 0.235 242 R C 2.123 178.201 176.300 -0.369 0.000 1.131 242 R CA 1.580 57.645 56.100 -0.059 0.000 0.960 242 R CB -0.397 29.906 30.300 0.005 0.000 0.856 242 R HN 0.128 nan 8.270 nan 0.000 0.436 243 V N 1.349 121.008 119.914 -0.425 0.000 2.358 243 V HA -0.228 3.945 4.120 0.088 0.000 0.246 243 V C 2.350 177.944 176.094 -0.834 0.000 1.047 243 V CA 1.550 63.347 62.300 -0.837 0.000 1.035 243 V CB -0.368 31.232 31.823 -0.372 0.000 0.658 243 V HN 0.341 nan 8.190 nan 0.000 0.452 244 L N -0.299 120.700 121.223 -0.374 0.000 2.083 244 L HA -0.171 4.222 4.340 0.088 0.000 0.209 244 L C 2.411 179.128 176.870 -0.255 0.000 1.083 244 L CA 1.363 56.060 54.840 -0.239 0.000 0.752 244 L CB -0.803 41.216 42.059 -0.067 0.000 0.899 244 L HN 0.340 nan 8.230 nan 0.000 0.433 245 D N 0.540 120.781 120.400 -0.264 0.000 2.133 245 D HA -0.231 4.462 4.640 0.088 0.000 0.192 245 D C 1.869 178.127 176.300 -0.070 0.000 1.001 245 D CA 1.883 55.797 54.000 -0.143 0.000 0.844 245 D CB -0.174 40.579 40.800 -0.078 0.000 0.944 245 D HN 0.495 nan 8.370 nan 0.000 0.447 246 F N -0.528 119.421 119.950 -0.002 0.000 2.656 246 F HA 0.367 4.947 4.527 0.089 0.000 0.291 246 F C 2.127 177.909 175.800 -0.029 0.000 1.122 246 F CA -0.157 57.837 58.000 -0.010 0.000 1.427 246 F CB -0.512 38.488 39.000 0.000 0.000 1.125 246 F HN -0.252 nan 8.300 nan 0.000 0.583 247 S N 1.127 116.847 115.700 0.033 0.000 2.362 247 S HA -0.061 4.462 4.470 0.088 0.000 0.221 247 S C 2.191 176.762 174.600 -0.049 0.000 1.032 247 S CA 1.234 59.474 58.200 0.067 0.000 0.973 247 S CB -0.536 62.629 63.200 -0.058 0.000 0.849 247 S HN 0.253 nan 8.310 nan 0.000 0.465 248 V N 2.832 122.679 119.914 -0.112 0.000 2.343 248 V HA -0.097 4.076 4.120 0.088 0.000 0.247 248 V C -0.888 175.087 176.094 -0.197 0.000 1.051 248 V CA 1.615 63.799 62.300 -0.193 0.000 1.036 248 V CB -1.934 29.805 31.823 -0.141 0.000 0.654 248 V HN 0.330 nan 8.190 nan 0.000 0.451 249 P HA -0.109 nan 4.420 nan 0.000 0.225 249 P C 1.743 179.006 177.300 -0.061 0.000 1.148 249 P CA 1.336 64.410 63.100 -0.042 0.000 0.779 249 P CB -0.134 31.572 31.700 0.009 0.000 0.780 250 M N -1.850 117.709 119.600 -0.069 0.000 2.319 250 M HA -0.026 4.507 4.480 0.088 0.000 0.265 250 M C 0.794 177.004 176.300 -0.150 0.000 1.068 250 M CA 0.913 56.170 55.300 -0.072 0.000 1.118 250 M CB -0.572 32.010 32.600 -0.030 0.000 1.395 250 M HN -0.098 nan 8.290 nan 0.000 0.435 251 L N 0.489 121.564 121.223 -0.247 0.000 2.453 251 L HA 0.247 4.639 4.340 0.088 0.000 0.261 251 L C -2.089 174.602 176.870 -0.299 0.000 1.179 251 L CA -2.186 52.421 54.840 -0.389 0.000 0.813 251 L CB -0.515 41.232 42.059 -0.520 0.000 1.110 251 L HN -0.245 nan 8.230 nan 0.000 0.466 252 P HA -0.044 nan 4.420 nan 0.000 0.263 252 P C -0.116 177.240 177.300 0.093 0.000 1.195 252 P CA 0.277 63.280 63.100 -0.162 0.000 0.762 252 P CB 0.560 32.119 31.700 -0.235 0.000 0.799 253 D N 2.555 123.020 120.400 0.108 0.000 2.178 253 D HA -0.178 4.514 4.640 0.088 0.000 0.202 253 D C 0.996 177.396 176.300 0.168 0.000 0.974 253 D CA 1.086 55.194 54.000 0.180 0.000 0.841 253 D CB -0.034 40.829 40.800 0.106 0.000 0.953 253 D HN 0.381 nan 8.370 nan 0.000 0.478 254 D N -0.673 119.818 120.400 0.152 0.000 2.324 254 D HA -0.019 4.674 4.640 0.088 0.000 0.235 254 D C -0.146 176.366 176.300 0.353 0.000 1.095 254 D CA 0.207 54.318 54.000 0.186 0.000 0.871 254 D CB 0.021 40.894 40.800 0.121 0.000 0.906 254 D HN 0.016 nan 8.370 nan 0.000 0.522 255 K N 0.487 121.072 120.400 0.308 0.000 2.385 255 K HA 0.474 4.847 4.320 0.088 0.000 0.248 255 K C -2.856 173.614 176.600 -0.217 0.000 0.955 255 K CA -2.377 54.048 56.287 0.230 0.000 0.816 255 K CB 1.509 34.191 32.500 0.303 0.000 1.250 255 K HN -0.132 nan 8.250 nan 0.000 0.434 256 P HA 0.054 nan 4.420 nan 0.000 0.269 256 P C -0.841 176.288 177.300 -0.286 0.000 1.209 256 P CA 0.231 62.825 63.100 -0.844 0.000 0.776 256 P CB 0.325 31.620 31.700 -0.674 0.000 0.876 257 H N 1.826 120.801 119.070 -0.158 0.000 2.587 257 H HA 0.293 4.902 4.556 0.088 0.000 0.325 257 H C -0.940 174.371 175.328 -0.028 0.000 1.012 257 H CA -0.403 55.607 56.048 -0.064 0.000 1.213 257 H CB 0.377 30.106 29.762 -0.055 0.000 1.431 257 H HN 0.378 nan 8.280 nan 0.000 0.492 258 Y N 4.348 124.639 120.300 -0.015 0.000 2.334 258 Y HA 0.325 4.928 4.550 0.089 0.000 0.336 258 Y C -1.365 174.449 175.900 -0.144 0.000 0.960 258 Y CA -1.638 56.406 58.100 -0.094 0.000 1.164 258 Y CB 0.768 39.268 38.460 0.066 0.000 1.155 258 Y HN 0.474 nan 8.280 nan 0.000 0.478 259 L N 7.878 128.984 121.223 -0.194 0.000 2.282 259 L HA 0.424 4.816 4.340 0.088 0.000 0.287 259 L C -0.600 176.062 176.870 -0.346 0.000 1.075 259 L CA -0.301 54.370 54.840 -0.280 0.000 0.839 259 L CB 0.064 42.028 42.059 -0.158 0.000 1.219 259 L HN 0.706 nan 8.230 nan 0.000 0.434 260 M N 4.895 124.114 119.600 -0.635 0.000 2.238 260 M HA 0.241 4.774 4.480 0.088 0.000 0.350 260 M C 1.438 177.611 176.300 -0.213 0.000 1.321 260 M CA 0.785 55.738 55.300 -0.578 0.000 1.097 260 M CB 0.276 32.472 32.600 -0.673 0.000 1.713 260 M HN 0.864 nan 8.290 nan 0.000 0.455 261 G N 2.385 111.147 108.800 -0.062 0.000 2.166 261 G HA2 -0.197 3.816 3.960 0.088 0.000 0.260 261 G HA3 -0.197 3.816 3.960 0.088 0.000 0.260 261 G C -0.169 174.788 174.900 0.095 0.000 0.986 261 G CA -0.087 45.021 45.100 0.013 0.000 0.683 261 G HN 0.584 nan 8.290 nan 0.000 0.527 262 V N -0.116 119.906 119.914 0.180 0.000 2.398 262 V HA 0.755 4.927 4.120 0.088 0.000 0.286 262 V C 1.126 177.454 176.094 0.390 0.000 1.026 262 V CA 0.679 63.139 62.300 0.266 0.000 0.868 262 V CB 1.425 33.439 31.823 0.317 0.000 0.982 262 V HN 0.730 nan 8.190 nan 0.000 0.443 263 G N 3.630 112.616 108.800 0.310 0.000 2.800 263 G HA2 0.089 4.102 3.960 0.088 0.000 0.180 263 G HA3 0.089 4.102 3.960 0.088 0.000 0.180 263 G C 0.335 175.392 174.900 0.262 0.000 1.297 263 G CA -0.389 44.937 45.100 0.378 0.000 0.884 263 G HN 0.535 nan 8.290 nan 0.000 0.869 264 K N 1.500 122.007 120.400 0.178 0.000 2.524 264 K HA 0.090 4.463 4.320 0.088 0.000 0.279 264 K C -1.657 174.900 176.600 -0.072 0.000 0.993 264 K CA -0.918 55.435 56.287 0.110 0.000 1.030 264 K CB 1.339 33.947 32.500 0.179 0.000 0.891 264 K HN -0.074 nan 8.250 nan 0.000 0.488 265 P HA -0.278 nan 4.420 nan 0.000 0.217 265 P C 0.664 177.803 177.300 -0.267 0.000 1.162 265 P CA 1.642 64.454 63.100 -0.480 0.000 0.901 265 P CB 0.104 31.480 31.700 -0.540 0.000 0.793 266 D N -1.202 119.196 120.400 -0.004 0.000 2.178 266 D HA -0.170 4.523 4.640 0.088 0.000 0.202 266 D C 1.297 177.754 176.300 0.263 0.000 0.974 266 D CA 1.161 55.320 54.000 0.265 0.000 0.841 266 D CB -1.173 39.981 40.800 0.590 0.000 0.953 266 D HN 0.146 nan 8.370 nan 0.000 0.478 267 D N 0.748 121.262 120.400 0.191 0.000 2.117 267 D HA -0.028 4.665 4.640 0.088 0.000 0.198 267 D C 2.367 178.802 176.300 0.226 0.000 0.982 267 D CA 0.409 54.568 54.000 0.265 0.000 0.828 267 D CB -0.202 40.697 40.800 0.164 0.000 0.967 267 D HN 0.306 nan 8.370 nan 0.000 0.464 268 I N 0.343 120.869 120.570 -0.074 0.000 2.179 268 I HA -0.236 3.987 4.170 0.088 0.000 0.242 268 I C 2.357 178.350 176.117 -0.206 0.000 1.088 268 I CA 0.665 61.681 61.300 -0.473 0.000 1.357 268 I CB -0.182 37.362 38.000 -0.759 0.000 1.051 268 I HN -0.097 nan 8.210 nan 0.000 0.409 269 V N 1.058 120.894 119.914 -0.130 0.000 2.287 269 V HA -0.247 3.926 4.120 0.088 0.000 0.248 269 V C 2.575 178.746 176.094 0.128 0.000 1.053 269 V CA 2.278 64.589 62.300 0.017 0.000 1.027 269 V CB -1.441 30.295 31.823 -0.144 0.000 0.646 269 V HN 0.592 nan 8.190 nan 0.000 0.447 270 G N -0.704 108.157 108.800 0.101 0.000 2.408 270 G HA2 -0.155 3.858 3.960 0.088 0.000 0.217 270 G HA3 -0.155 3.858 3.960 0.088 0.000 0.217 270 G C 1.733 176.478 174.900 -0.257 0.000 1.150 270 G CA 0.975 45.941 45.100 -0.224 0.000 0.776 270 G HN 0.613 nan 8.290 nan 0.000 0.542 271 A N 0.140 123.025 122.820 0.109 0.000 1.930 271 A HA 0.134 4.507 4.320 0.088 0.000 0.217 271 A C 2.563 180.315 177.584 0.279 0.000 1.175 271 A CA 1.613 53.805 52.037 0.257 0.000 0.627 271 A CB -0.510 18.860 19.000 0.617 0.000 0.815 271 A HN 0.228 nan 8.150 nan 0.000 0.443 272 V N 0.289 120.416 119.914 0.355 0.000 2.427 272 V HA -0.244 3.929 4.120 0.088 0.000 0.248 272 V C 2.243 178.478 176.094 0.235 0.000 1.051 272 V CA 2.120 64.586 62.300 0.276 0.000 1.048 272 V CB -0.818 31.107 31.823 0.170 0.000 0.666 272 V HN 0.629 nan 8.190 nan 0.000 0.456 273 E N -0.190 120.202 120.200 0.321 0.000 2.333 273 E HA -0.168 4.234 4.350 0.088 0.000 0.198 273 E C 1.900 178.562 176.600 0.105 0.000 1.007 273 E CA 0.699 57.273 56.400 0.291 0.000 0.845 273 E CB -0.058 29.698 29.700 0.093 0.000 0.766 273 E HN 0.548 nan 8.360 nan 0.000 0.507 274 R N -0.995 119.535 120.500 0.050 0.000 2.468 274 R HA 0.152 4.545 4.340 0.088 0.000 0.280 274 R C 0.721 177.055 176.300 0.056 0.000 0.963 274 R CA 0.422 56.527 56.100 0.009 0.000 1.083 274 R CB 1.179 31.434 30.300 -0.073 0.000 1.200 274 R HN 0.165 nan 8.270 nan 0.000 0.541 275 G N 0.895 109.759 108.800 0.106 0.000 2.144 275 G HA2 -0.184 3.829 3.960 0.088 0.000 0.218 275 G HA3 -0.184 3.829 3.960 0.088 0.000 0.218 275 G C 0.016 175.040 174.900 0.206 0.000 0.988 275 G CA -0.614 44.581 45.100 0.159 0.000 0.659 275 G HN 0.095 nan 8.290 nan 0.000 0.522 276 I N 1.514 122.164 120.570 0.133 0.000 2.428 276 I HA 0.316 4.539 4.170 0.088 0.000 0.289 276 I C 0.470 176.583 176.117 -0.007 0.000 1.019 276 I CA -0.273 61.046 61.300 0.031 0.000 1.351 276 I CB 1.245 39.176 38.000 -0.115 0.000 1.412 276 I HN 0.053 nan 8.210 nan 0.000 0.513 277 D N 5.030 125.377 120.400 -0.088 0.000 2.454 277 D HA 0.199 4.892 4.640 0.088 0.000 0.214 277 D C 0.237 176.492 176.300 -0.076 0.000 1.088 277 D CA 0.671 54.642 54.000 -0.049 0.000 0.855 277 D CB 1.064 41.800 40.800 -0.106 0.000 1.025 277 D HN 0.401 nan 8.370 nan 0.000 0.502 278 M N 0.229 119.673 119.600 -0.261 0.000 2.446 278 M HA 0.426 4.959 4.480 0.088 0.000 0.294 278 M C -1.472 174.605 176.300 -0.372 0.000 1.158 278 M CA -0.567 54.617 55.300 -0.193 0.000 0.899 278 M CB 2.904 35.386 32.600 -0.197 0.000 1.687 278 M HN -0.306 nan 8.290 nan 0.000 0.455 279 F N 0.158 120.177 119.950 0.116 0.000 2.629 279 F HA 0.713 5.293 4.527 0.087 0.000 0.316 279 F C -0.818 174.924 175.800 -0.097 0.000 1.081 279 F CA -0.680 57.425 58.000 0.176 0.000 0.954 279 F CB 2.114 41.297 39.000 0.306 0.000 1.337 279 F HN 0.659 nan 8.300 nan 0.000 0.474 280 D N -0.543 119.951 120.400 0.157 0.000 2.706 280 D HA 0.611 5.304 4.640 0.088 0.000 0.225 280 D C -1.402 174.924 176.300 0.043 0.000 1.241 280 D CA -0.555 53.326 54.000 -0.198 0.000 0.784 280 D CB 1.839 42.589 40.800 -0.082 0.000 1.521 280 D HN 0.931 nan 8.370 nan 0.000 0.461 281 C N 0.609 119.915 119.300 0.010 0.000 3.249 281 C HA 0.605 5.118 4.460 0.088 0.000 0.358 281 C C 0.862 175.911 174.990 0.098 0.000 1.187 281 C CA -0.204 58.888 59.018 0.123 0.000 1.170 281 C CB 0.593 28.470 27.740 0.227 0.000 1.478 281 C HN 1.162 nan 8.230 nan 0.000 0.508 282 V N 0.818 120.778 119.914 0.077 0.000 3.623 282 V HA 0.099 4.272 4.120 0.088 0.000 0.271 282 V C 1.781 177.920 176.094 0.074 0.000 1.248 282 V CA 1.421 63.757 62.300 0.059 0.000 1.156 282 V CB -0.570 31.284 31.823 0.053 0.000 0.870 282 V HN 1.093 nan 8.190 nan 0.000 0.453 283 L N 1.744 123.030 121.223 0.104 0.000 2.013 283 L HA -0.011 4.382 4.340 0.088 0.000 0.212 283 L C 0.190 177.166 176.870 0.177 0.000 1.073 283 L CA 2.644 57.582 54.840 0.164 0.000 0.753 283 L CB -1.752 40.446 42.059 0.233 0.000 0.890 283 L HN 0.300 nan 8.230 nan 0.000 0.432 284 P HA -0.084 nan 4.420 nan 0.000 0.215 284 P C 0.503 177.847 177.300 0.072 0.000 1.157 284 P CA 1.795 64.889 63.100 -0.011 0.000 0.868 284 P CB -0.434 31.057 31.700 -0.349 0.000 0.788 290 N N 1.483 120.151 118.700 -0.053 0.000 2.188 290 N HA -0.063 4.729 4.740 0.088 0.000 0.184 290 N C 1.399 176.869 175.510 -0.067 0.000 1.018 290 N CA 2.720 55.740 53.050 -0.049 0.000 0.858 290 N CB 0.166 38.630 38.487 -0.038 0.000 0.989 290 N HN 0.690 nan 8.380 nan 0.000 0.426 291 G N -0.208 108.541 108.800 -0.086 0.000 2.179 291 G HA2 -0.256 3.757 3.960 0.088 0.000 0.220 291 G HA3 -0.256 3.757 3.960 0.088 0.000 0.220 291 G C -0.072 174.745 174.900 -0.139 0.000 0.990 291 G CA 0.255 45.294 45.100 -0.102 0.000 0.646 291 G HN 0.583 nan 8.290 nan 0.000 0.517 292 Q N 0.799 120.499 119.800 -0.166 0.000 2.295 292 Q HA 0.634 5.026 4.340 0.088 0.000 0.259 292 Q C 0.079 175.847 176.000 -0.386 0.000 0.976 292 Q CA 0.338 55.971 55.803 -0.283 0.000 0.923 292 Q CB 0.720 29.269 28.738 -0.315 0.000 1.185 292 Q HN 0.876 nan 8.270 nan 0.000 0.410 293 A N 4.540 127.108 122.820 -0.420 0.000 2.331 293 A HA 0.602 4.974 4.320 0.088 0.000 0.320 293 A C -1.340 175.940 177.584 -0.506 0.000 1.138 293 A CA -0.632 51.195 52.037 -0.350 0.000 0.790 293 A CB 0.596 19.428 19.000 -0.280 0.000 1.206 293 A HN 0.727 nan 8.150 nan 0.000 0.470 294 F N 1.593 121.394 119.950 -0.249 0.000 2.412 294 F HA 0.557 5.134 4.527 0.084 0.000 0.348 294 F C 1.322 176.546 175.800 -0.960 0.000 1.102 294 F CA 0.552 58.169 58.000 -0.638 0.000 1.196 294 F CB 1.873 40.337 39.000 -0.893 0.000 1.144 294 F HN 0.653 nan 8.300 nan 0.000 0.541 295 T N -1.711 112.450 114.554 -0.655 0.000 2.883 295 T HA 0.266 4.669 4.350 0.088 0.000 0.296 295 T C 0.084 174.677 174.700 -0.179 0.000 1.117 295 T CA -0.896 60.931 62.100 -0.456 0.000 1.006 295 T CB 0.772 69.535 68.868 -0.174 0.000 1.191 295 T HN 0.589 nan 8.240 nan 0.000 0.508 296 W N 0.242 121.746 121.300 0.340 0.000 2.611 296 W HA 0.144 4.857 4.660 0.087 0.000 0.251 296 W C 1.157 177.749 176.519 0.122 0.000 1.265 296 W CA 0.035 57.608 57.345 0.381 0.000 1.295 296 W CB 0.154 29.796 29.460 0.303 0.000 1.129 296 W HN 0.653 nan 8.180 nan 0.000 0.630 297 D N -0.346 120.141 120.400 0.145 0.000 2.388 297 D HA 0.264 4.956 4.640 0.088 0.000 0.221 297 D C 1.032 177.158 176.300 -0.291 0.000 1.133 297 D CA 0.840 54.815 54.000 -0.041 0.000 0.831 297 D CB 0.213 41.013 40.800 0.000 0.000 0.962 297 D HN 0.101 nan 8.370 nan 0.000 0.502 298 G N 2.407 110.881 108.800 -0.544 0.000 2.612 298 G HA2 -0.143 3.870 3.960 0.088 0.000 0.686 298 G HA3 -0.143 3.870 3.960 0.088 0.000 0.686 298 G C -3.022 171.570 174.900 -0.514 0.000 1.274 298 G CA -1.135 43.360 45.100 -1.008 0.000 0.849 298 G HN -0.132 nan 8.290 nan 0.000 0.595 299 P HA 0.572 nan 4.420 nan 0.000 0.274 299 P C 0.090 177.243 177.300 -0.245 0.000 1.231 299 P CA -0.113 62.793 63.100 -0.324 0.000 0.790 299 P CB 1.013 32.536 31.700 -0.296 0.000 0.951 300 I N -1.679 118.740 120.570 -0.251 0.000 2.828 300 I HA 0.542 4.765 4.170 0.088 0.000 0.302 300 I C -0.792 175.238 176.117 -0.145 0.000 1.101 300 I CA -1.120 60.108 61.300 -0.120 0.000 1.031 300 I CB 2.525 40.457 38.000 -0.113 0.000 1.231 300 I HN 0.098 nan 8.210 nan 0.000 0.427 301 N N 3.802 122.509 118.700 0.012 0.000 2.469 301 N HA 0.242 5.034 4.740 0.088 0.000 0.253 301 N C 0.368 175.930 175.510 0.086 0.000 0.970 301 N CA -0.385 52.661 53.050 -0.007 0.000 0.940 301 N CB 1.700 40.201 38.487 0.023 0.000 1.128 301 N HN 0.861 nan 8.380 nan 0.000 0.503 302 I N 4.312 124.822 120.570 -0.100 0.000 2.657 302 I HA -0.119 4.104 4.170 0.088 0.000 0.261 302 I C 1.963 178.235 176.117 0.257 0.000 1.212 302 I CA 1.078 62.316 61.300 -0.103 0.000 1.453 302 I CB 0.033 37.911 38.000 -0.204 0.000 1.092 302 I HN 0.497 nan 8.210 nan 0.000 0.452 303 R N 0.182 120.777 120.500 0.158 0.000 2.235 303 R HA -0.039 4.354 4.340 0.088 0.000 0.213 303 R C 0.931 177.412 176.300 0.301 0.000 1.059 303 R CA 0.001 56.173 56.100 0.120 0.000 0.997 303 R CB -0.551 29.750 30.300 0.002 0.000 0.884 303 R HN 0.373 nan 8.270 nan 0.000 0.462 304 N N 1.110 120.019 118.700 0.348 0.000 2.454 304 N HA -0.064 4.729 4.740 0.088 0.000 0.260 304 N C 0.775 176.382 175.510 0.161 0.000 1.218 304 N CA 0.310 53.482 53.050 0.205 0.000 0.904 304 N CB 1.200 39.737 38.487 0.083 0.000 1.065 304 N HN 0.096 nan 8.380 nan 0.000 0.462 305 A N 4.948 127.809 122.820 0.069 0.000 2.032 305 A HA -0.224 4.149 4.320 0.088 0.000 0.221 305 A C 1.972 179.423 177.584 -0.221 0.000 1.165 305 A CA 1.683 53.708 52.037 -0.019 0.000 0.645 305 A CB -0.387 18.610 19.000 -0.005 0.000 0.807 305 A HN 0.913 nan 8.150 nan 0.000 0.453 306 R N -1.991 118.310 120.500 -0.332 0.000 2.293 306 R HA -0.024 4.368 4.340 0.088 0.000 0.219 306 R C 0.604 176.585 176.300 -0.532 0.000 1.091 306 R CA 1.449 57.275 56.100 -0.456 0.000 1.004 306 R CB -0.493 29.464 30.300 -0.572 0.000 0.865 306 R HN 0.405 nan 8.270 nan 0.000 0.469 307 F N 1.357 121.153 119.950 -0.255 0.000 2.727 307 F HA 0.190 4.773 4.527 0.092 0.000 0.302 307 F C 2.167 177.703 175.800 -0.440 0.000 1.097 307 F CA 0.058 57.895 58.000 -0.272 0.000 1.330 307 F CB 0.416 39.315 39.000 -0.168 0.000 1.084 307 F HN 0.112 nan 8.300 nan 0.000 0.578 308 S N 0.151 115.543 115.700 -0.513 0.000 2.419 308 S HA -0.197 4.326 4.470 0.088 0.000 0.235 308 S C 1.089 175.643 174.600 -0.075 0.000 1.019 308 S CA 1.548 59.511 58.200 -0.395 0.000 0.982 308 S CB -0.377 62.694 63.200 -0.214 0.000 0.789 308 S HN 0.572 nan 8.310 nan 0.000 0.490 309 E N 0.450 120.620 120.200 -0.050 0.000 2.876 309 E HA 0.205 4.607 4.350 0.088 0.000 0.208 309 E C -1.130 175.485 176.600 0.025 0.000 0.981 309 E CA -0.292 56.111 56.400 0.004 0.000 1.174 309 E CB 0.369 30.065 29.700 -0.007 0.000 1.047 309 E HN 0.316 nan 8.360 nan 0.000 0.477 310 D N 1.451 121.883 120.400 0.053 0.000 2.352 310 D HA 0.094 4.787 4.640 0.088 0.000 0.245 310 D C 0.768 177.119 176.300 0.086 0.000 1.224 310 D CA -0.081 53.972 54.000 0.088 0.000 0.879 310 D CB 0.926 41.842 40.800 0.193 0.000 1.057 310 D HN 0.191 nan 8.370 nan 0.000 0.491 311 L N 3.036 124.297 121.223 0.064 0.000 2.599 311 L HA 0.039 4.432 4.340 0.088 0.000 0.230 311 L C 1.270 178.173 176.870 0.055 0.000 1.141 311 L CA 0.374 55.250 54.840 0.060 0.000 0.877 311 L CB -0.077 42.006 42.059 0.040 0.000 1.009 311 L HN 0.117 nan 8.230 nan 0.000 0.447 312 K N 1.168 121.601 120.400 0.055 0.000 2.168 312 K HA 0.206 4.579 4.320 0.088 0.000 0.258 312 K C -2.164 174.455 176.600 0.032 0.000 1.010 312 K CA -1.710 54.602 56.287 0.043 0.000 0.929 312 K CB 0.183 32.711 32.500 0.045 0.000 0.998 312 K HN -0.168 nan 8.250 nan 0.000 0.479 313 P HA -0.021 nan 4.420 nan 0.000 0.274 313 P C 0.656 177.916 177.300 -0.067 0.000 1.256 313 P CA -0.455 62.648 63.100 0.007 0.000 0.795 313 P CB 0.557 32.273 31.700 0.028 0.000 1.038 314 L N 0.311 121.436 121.223 -0.163 0.000 1.997 314 L HA -0.142 4.251 4.340 0.088 0.000 0.216 314 L C 1.029 177.759 176.870 -0.234 0.000 1.074 314 L CA 2.104 56.742 54.840 -0.338 0.000 0.763 314 L CB -1.560 40.067 42.059 -0.720 0.000 0.890 314 L HN 0.582 nan 8.230 nan 0.000 0.434 315 D N -3.149 117.182 120.400 -0.114 0.000 2.646 315 D HA 0.199 4.892 4.640 0.088 0.000 0.245 315 D C 0.958 177.322 176.300 0.106 0.000 1.099 315 D CA 0.374 54.404 54.000 0.050 0.000 0.849 315 D CB 1.524 42.437 40.800 0.188 0.000 1.448 315 D HN 0.057 nan 8.370 nan 0.000 0.489 316 S N 2.333 118.108 115.700 0.126 0.000 2.474 316 S HA -0.093 4.430 4.470 0.088 0.000 0.235 316 S C 1.026 175.691 174.600 0.108 0.000 0.997 316 S CA 0.793 59.057 58.200 0.106 0.000 0.949 316 S CB -0.098 63.160 63.200 0.096 0.000 0.766 316 S HN 0.637 nan 8.310 nan 0.000 0.517 317 E N -0.384 119.922 120.200 0.176 0.000 2.434 317 E HA 0.210 4.613 4.350 0.088 0.000 0.207 317 E C 0.441 177.004 176.600 -0.063 0.000 0.929 317 E CA -0.274 56.173 56.400 0.078 0.000 1.001 317 E CB 0.544 30.324 29.700 0.134 0.000 1.016 317 E HN 0.493 nan 8.360 nan 0.000 0.502 318 C N 2.731 122.136 119.300 0.174 0.000 2.465 318 C HA -0.086 4.426 4.460 0.088 0.000 0.402 318 C C 1.380 176.365 174.990 -0.008 0.000 1.448 318 C CA 0.058 59.182 59.018 0.178 0.000 1.589 318 C CB -0.354 27.615 27.740 0.382 0.000 2.535 318 C HN 0.443 nan 8.230 nan 0.000 0.600 319 H N 4.018 123.228 119.070 0.232 0.000 2.529 319 H HA 0.108 4.715 4.556 0.085 0.000 0.277 319 H C 1.416 176.838 175.328 0.158 0.000 1.004 319 H CA 0.585 56.731 56.048 0.163 0.000 1.167 319 H CB -0.689 29.149 29.762 0.127 0.000 1.445 319 H HN 0.904 nan 8.280 nan 0.000 0.554 320 C N 0.227 119.690 119.300 0.273 0.000 2.705 320 C HA 0.504 5.017 4.460 0.088 0.000 0.382 320 C C 2.275 177.400 174.990 0.223 0.000 1.322 320 C CA 0.035 59.200 59.018 0.245 0.000 2.290 320 C CB 0.664 28.562 27.740 0.264 0.000 2.650 320 C HN 0.452 nan 8.230 nan 0.000 0.695 321 A N 1.940 124.887 122.820 0.212 0.000 1.972 321 A HA -0.010 4.363 4.320 0.088 0.000 0.219 321 A C 2.073 179.813 177.584 0.261 0.000 1.169 321 A CA 2.100 54.255 52.037 0.196 0.000 0.635 321 A CB -0.868 18.256 19.000 0.208 0.000 0.810 321 A HN 1.047 nan 8.150 nan 0.000 0.446 322 V N -1.101 119.031 119.914 0.363 0.000 2.358 322 V HA -0.289 3.884 4.120 0.088 0.000 0.246 322 V C 2.467 178.768 176.094 0.346 0.000 1.047 322 V CA 1.970 64.572 62.300 0.503 0.000 1.035 322 V CB -1.089 30.965 31.823 0.386 0.000 0.658 322 V HN 0.683 nan 8.190 nan 0.000 0.452 323 C N -0.307 119.136 119.300 0.237 0.000 2.456 323 C HA -0.067 4.446 4.460 0.088 0.000 0.279 323 C C 2.665 177.707 174.990 0.087 0.000 1.427 323 C CA 0.462 59.568 59.018 0.146 0.000 1.778 323 C CB -1.166 26.668 27.740 0.157 0.000 1.842 323 C HN 0.612 nan 8.230 nan 0.000 0.531 324 Q N 0.110 119.950 119.800 0.066 0.000 2.302 324 Q HA -0.006 4.386 4.340 0.088 0.000 0.202 324 Q C 1.902 177.820 176.000 -0.137 0.000 0.936 324 Q CA 0.856 56.654 55.803 -0.008 0.000 0.886 324 Q CB 0.155 28.898 28.738 0.009 0.000 0.986 324 Q HN 0.667 nan 8.270 nan 0.000 0.487 325 K N -1.384 118.857 120.400 -0.266 0.000 2.387 325 K HA 0.101 4.474 4.320 0.088 0.000 0.197 325 K C 0.122 176.275 176.600 -0.746 0.000 1.127 325 K CA 0.144 56.017 56.287 -0.690 0.000 0.950 325 K CB 0.908 32.570 32.500 -1.397 0.000 1.017 325 K HN 0.002 nan 8.250 nan 0.000 0.519 326 W N 1.793 123.123 121.300 0.050 0.000 2.799 326 W HA 0.331 5.017 4.660 0.043 0.000 0.349 326 W C 0.262 176.823 176.519 0.070 0.000 1.100 326 W CA -0.958 56.430 57.345 0.072 0.000 1.174 326 W CB 1.419 30.991 29.460 0.187 0.000 1.427 326 W HN -0.118 nan 8.180 nan 0.000 0.547 327 S N 0.561 116.454 115.700 0.322 0.000 2.687 327 S HA 0.440 4.963 4.470 0.088 0.000 0.283 327 S C 0.941 175.654 174.600 0.188 0.000 1.170 327 S CA -0.615 57.703 58.200 0.196 0.000 1.008 327 S CB 2.148 65.441 63.200 0.155 0.000 1.026 327 S HN 0.482 nan 8.310 nan 0.000 0.541 328 R N 0.551 121.102 120.500 0.086 0.000 2.081 328 R HA -0.075 4.317 4.340 0.088 0.000 0.235 328 R C 2.569 178.942 176.300 0.121 0.000 1.131 328 R CA 1.426 57.535 56.100 0.014 0.000 0.960 328 R CB -1.056 29.205 30.300 -0.064 0.000 0.856 328 R HN 0.824 nan 8.270 nan 0.000 0.436 329 A N 0.564 123.481 122.820 0.162 0.000 1.908 329 A HA -0.249 4.124 4.320 0.088 0.000 0.218 329 A C 2.001 179.762 177.584 0.295 0.000 1.181 329 A CA 1.453 53.607 52.037 0.196 0.000 0.627 329 A CB -0.740 18.350 19.000 0.151 0.000 0.818 329 A HN 0.452 nan 8.150 nan 0.000 0.445 330 Y N 0.404 120.801 120.300 0.162 0.000 2.163 330 Y HA -0.108 4.490 4.550 0.080 0.000 0.288 330 Y C 1.996 177.985 175.900 0.148 0.000 1.136 330 Y CA 1.481 59.688 58.100 0.178 0.000 1.147 330 Y CB -0.298 38.279 38.460 0.196 0.000 0.987 330 Y HN 0.269 nan 8.280 nan 0.000 0.509 331 I N -0.590 119.996 120.570 0.026 0.000 2.394 331 I HA -0.296 3.927 4.170 0.088 0.000 0.251 331 I C 2.375 178.430 176.117 -0.104 0.000 1.136 331 I CA 1.672 62.884 61.300 -0.147 0.000 1.425 331 I CB -0.584 37.369 38.000 -0.079 0.000 1.079 331 I HN 0.291 nan 8.210 nan 0.000 0.425 332 H N 0.575 119.609 119.070 -0.061 0.000 2.319 332 H HA -0.301 4.307 4.556 0.087 0.000 0.299 332 H C 2.395 177.704 175.328 -0.031 0.000 1.092 332 H CA 2.486 58.523 56.048 -0.017 0.000 1.302 332 H CB -0.233 29.581 29.762 0.086 0.000 1.373 332 H HN 0.400 nan 8.280 nan 0.000 0.497 333 H N -0.483 118.562 119.070 -0.042 0.000 2.319 333 H HA -0.109 4.498 4.556 0.086 0.000 0.299 333 H C 1.994 177.185 175.328 -0.229 0.000 1.092 333 H CA 1.912 57.891 56.048 -0.115 0.000 1.302 333 H CB -0.465 29.293 29.762 -0.007 0.000 1.373 333 H HN 0.342 nan 8.280 nan 0.000 0.497 334 L N 0.263 121.150 121.223 -0.561 0.000 1.989 334 L HA -0.181 4.212 4.340 0.088 0.000 0.211 334 L C 2.450 179.063 176.870 -0.429 0.000 1.071 334 L CA 1.337 55.820 54.840 -0.595 0.000 0.749 334 L CB -0.850 40.872 42.059 -0.562 0.000 0.890 334 L HN 0.432 nan 8.230 nan 0.000 0.431 335 I N -0.701 119.666 120.570 -0.337 0.000 2.226 335 I HA -0.260 3.963 4.170 0.088 0.000 0.245 335 I C 2.568 178.527 176.117 -0.263 0.000 1.100 335 I CA 1.293 62.438 61.300 -0.260 0.000 1.374 335 I CB -1.013 36.863 38.000 -0.208 0.000 1.057 335 I HN 0.337 nan 8.210 nan 0.000 0.413 336 R N 0.567 120.869 120.500 -0.329 0.000 2.189 336 R HA -0.029 4.364 4.340 0.088 0.000 0.223 336 R C 2.054 178.212 176.300 -0.236 0.000 1.092 336 R CA 1.168 57.100 56.100 -0.280 0.000 0.989 336 R CB -0.187 29.904 30.300 -0.349 0.000 0.876 336 R HN 0.324 nan 8.270 nan 0.000 0.457 337 A N 0.003 122.632 122.820 -0.318 0.000 2.218 337 A HA 0.207 4.580 4.320 0.088 0.000 0.209 337 A C 1.431 178.892 177.584 -0.205 0.000 1.168 337 A CA 0.706 52.576 52.037 -0.277 0.000 0.804 337 A CB 0.025 18.753 19.000 -0.453 0.000 0.834 337 A HN 0.402 nan 8.150 nan 0.000 0.482 338 G N -0.382 108.297 108.800 -0.202 0.000 2.143 338 G HA2 -0.215 3.798 3.960 0.088 0.000 0.248 338 G HA3 -0.215 3.798 3.960 0.088 0.000 0.248 338 G C -0.175 174.637 174.900 -0.147 0.000 0.991 338 G CA 0.287 45.298 45.100 -0.150 0.000 0.689 338 G HN 0.488 nan 8.290 nan 0.000 0.522 339 E N -0.458 119.626 120.200 -0.193 0.000 2.373 339 E HA 0.320 4.722 4.350 0.088 0.000 0.267 339 E C 1.826 178.336 176.600 -0.151 0.000 1.032 339 E CA -0.478 55.821 56.400 -0.170 0.000 0.889 339 E CB 0.691 30.262 29.700 -0.215 0.000 0.984 339 E HN 0.304 nan 8.360 nan 0.000 0.425 340 I N 2.043 122.546 120.570 -0.113 0.000 2.208 340 I HA -0.301 3.922 4.170 0.088 0.000 0.245 340 I C 2.240 178.286 176.117 -0.118 0.000 1.097 340 I CA 0.707 61.949 61.300 -0.098 0.000 1.363 340 I CB -0.194 37.764 38.000 -0.070 0.000 1.051 340 I HN 0.407 nan 8.210 nan 0.000 0.413 341 L N 1.267 122.408 121.223 -0.137 0.000 2.187 341 L HA -0.115 4.278 4.340 0.088 0.000 0.213 341 L C 2.271 179.006 176.870 -0.225 0.000 1.100 341 L CA 2.015 56.750 54.840 -0.174 0.000 0.765 341 L CB -1.119 40.831 42.059 -0.182 0.000 0.904 341 L HN 0.189 nan 8.230 nan 0.000 0.437 342 G N -1.132 107.525 108.800 -0.238 0.000 2.421 342 G HA2 -0.256 3.757 3.960 0.088 0.000 0.216 342 G HA3 -0.256 3.757 3.960 0.088 0.000 0.216 342 G C 1.605 176.404 174.900 -0.168 0.000 1.171 342 G CA 0.762 45.716 45.100 -0.245 0.000 0.775 342 G HN 0.608 nan 8.290 nan 0.000 0.543 343 A N 0.501 123.241 122.820 -0.133 0.000 1.902 343 A HA 0.056 4.429 4.320 0.088 0.000 0.217 343 A C 2.473 180.015 177.584 -0.070 0.000 1.181 343 A CA 1.795 53.778 52.037 -0.090 0.000 0.623 343 A CB -0.351 18.603 19.000 -0.077 0.000 0.818 343 A HN 0.388 nan 8.150 nan 0.000 0.443 344 M N -1.142 118.407 119.600 -0.084 0.000 2.065 344 M HA -0.153 4.380 4.480 0.088 0.000 0.259 344 M C 1.987 178.257 176.300 -0.049 0.000 1.069 344 M CA 1.339 56.601 55.300 -0.062 0.000 1.110 344 M CB -0.455 32.097 32.600 -0.079 0.000 1.328 344 M HN 0.324 nan 8.290 nan 0.000 0.405 345 L N -0.365 120.797 121.223 -0.103 0.000 2.056 345 L HA -0.143 4.250 4.340 0.088 0.000 0.207 345 L C 2.464 179.345 176.870 0.019 0.000 1.078 345 L CA 1.725 56.522 54.840 -0.071 0.000 0.749 345 L CB -0.896 41.046 42.059 -0.194 0.000 0.901 345 L HN 0.341 nan 8.230 nan 0.000 0.433 346 M N -1.219 118.370 119.600 -0.018 0.000 2.117 346 M HA -0.156 4.377 4.480 0.088 0.000 0.262 346 M C 2.199 178.548 176.300 0.083 0.000 1.065 346 M CA 1.708 57.021 55.300 0.021 0.000 1.114 346 M CB -1.440 31.136 32.600 -0.039 0.000 1.361 346 M HN 0.250 nan 8.290 nan 0.000 0.408 347 T N -0.196 114.385 114.554 0.047 0.000 2.777 347 T HA -0.164 4.239 4.350 0.088 0.000 0.266 347 T C 1.763 176.514 174.700 0.085 0.000 1.040 347 T CA 1.529 63.663 62.100 0.057 0.000 1.141 347 T CB -0.184 68.699 68.868 0.024 0.000 0.868 347 T HN 0.471 nan 8.240 nan 0.000 0.444 348 E N 0.227 120.484 120.200 0.095 0.000 2.077 348 E HA -0.253 4.150 4.350 0.088 0.000 0.193 348 E C 2.111 178.803 176.600 0.153 0.000 0.989 348 E CA 1.321 57.794 56.400 0.121 0.000 0.800 348 E CB -0.120 29.661 29.700 0.134 0.000 0.746 348 E HN 0.664 nan 8.360 nan 0.000 0.452 349 H N 0.633 119.774 119.070 0.118 0.000 2.321 349 H HA -0.076 4.530 4.556 0.083 0.000 0.300 349 H C 1.885 177.327 175.328 0.190 0.000 1.087 349 H CA 2.296 58.430 56.048 0.144 0.000 1.319 349 H CB -0.117 29.704 29.762 0.098 0.000 1.379 349 H HN 0.132 nan 8.280 nan 0.000 0.501 350 N N 0.328 119.039 118.700 0.019 0.000 2.120 350 N HA -0.123 4.670 4.740 0.088 0.000 0.188 350 N C 2.128 177.725 175.510 0.145 0.000 1.024 350 N CA 1.566 54.686 53.050 0.116 0.000 0.852 350 N CB -0.195 38.460 38.487 0.281 0.000 1.003 350 N HN 0.471 nan 8.380 nan 0.000 0.424 351 I N 0.816 121.435 120.570 0.082 0.000 2.315 351 I HA -0.172 4.051 4.170 0.088 0.000 0.248 351 I C 2.218 178.396 176.117 0.102 0.000 1.117 351 I CA 0.685 62.030 61.300 0.075 0.000 1.404 351 I CB -0.236 37.816 38.000 0.087 0.000 1.071 351 I HN 0.049 nan 8.210 nan 0.000 0.419 352 A N 0.716 123.585 122.820 0.081 0.000 1.930 352 A HA -0.243 4.130 4.320 0.088 0.000 0.217 352 A C 2.214 179.830 177.584 0.052 0.000 1.175 352 A CA 1.271 53.360 52.037 0.086 0.000 0.627 352 A CB -0.885 18.180 19.000 0.109 0.000 0.815 352 A HN 0.436 nan 8.150 nan 0.000 0.443 353 F N -0.796 119.041 119.950 -0.189 0.000 2.102 353 F HA -0.185 4.392 4.527 0.084 0.000 0.298 353 F C 2.106 177.764 175.800 -0.237 0.000 1.105 353 F CA 1.781 59.618 58.000 -0.272 0.000 1.239 353 F CB -0.415 38.310 39.000 -0.457 0.000 0.991 353 F HN 0.294 nan 8.300 nan 0.000 0.474 354 Y N 0.699 120.850 120.300 -0.249 0.000 2.165 354 Y HA -0.265 4.337 4.550 0.087 0.000 0.286 354 Y C 2.617 178.328 175.900 -0.316 0.000 1.155 354 Y CA 1.860 59.679 58.100 -0.467 0.000 1.164 354 Y CB -0.696 37.268 38.460 -0.826 0.000 0.978 354 Y HN 0.119 nan 8.280 nan 0.000 0.513 355 Q N -0.023 119.785 119.800 0.013 0.000 2.119 355 Q HA -0.202 4.191 4.340 0.088 0.000 0.201 355 Q C 2.115 178.115 176.000 -0.001 0.000 0.972 355 Q CA 1.372 57.210 55.803 0.057 0.000 0.847 355 Q CB -0.428 28.377 28.738 0.111 0.000 0.903 355 Q HN 0.626 nan 8.270 nan 0.000 0.433 356 Q N 0.071 119.850 119.800 -0.035 0.000 2.119 356 Q HA -0.119 4.274 4.340 0.088 0.000 0.201 356 Q C 2.078 178.079 176.000 0.002 0.000 0.972 356 Q CA 0.767 56.584 55.803 0.024 0.000 0.847 356 Q CB -0.091 28.721 28.738 0.123 0.000 0.903 356 Q HN 0.198 nan 8.270 nan 0.000 0.433 357 L N 0.028 121.163 121.223 -0.146 0.000 2.017 357 L HA -0.176 4.217 4.340 0.088 0.000 0.208 357 L C 1.944 178.742 176.870 -0.120 0.000 1.073 357 L CA 1.702 56.484 54.840 -0.096 0.000 0.745 357 L CB -0.324 41.469 42.059 -0.443 0.000 0.894 357 L HN 0.202 nan 8.230 nan 0.000 0.432 358 M N -0.906 118.625 119.600 -0.115 0.000 2.159 358 M HA -0.171 4.362 4.480 0.088 0.000 0.263 358 M C 2.319 178.570 176.300 -0.083 0.000 1.063 358 M CA 1.516 56.778 55.300 -0.063 0.000 1.110 358 M CB -1.487 31.137 32.600 0.039 0.000 1.374 358 M HN 0.404 nan 8.290 nan 0.000 0.411 359 Q N 0.996 120.754 119.800 -0.070 0.000 2.079 359 Q HA -0.092 4.301 4.340 0.088 0.000 0.200 359 Q C 1.886 177.782 176.000 -0.174 0.000 0.974 359 Q CA 1.782 57.535 55.803 -0.084 0.000 0.840 359 Q CB -0.112 28.601 28.738 -0.041 0.000 0.898 359 Q HN 0.464 nan 8.270 nan 0.000 0.430 360 K N -0.366 119.887 120.400 -0.244 0.000 2.097 360 K HA -0.075 4.298 4.320 0.088 0.000 0.206 360 K C 2.053 178.224 176.600 -0.716 0.000 1.049 360 K CA 1.342 57.331 56.287 -0.497 0.000 0.933 360 K CB -0.138 32.007 32.500 -0.591 0.000 0.717 360 K HN 0.270 nan 8.250 nan 0.000 0.442 361 I N 0.685 120.952 120.570 -0.504 0.000 2.202 361 I HA -0.267 3.956 4.170 0.088 0.000 0.242 361 I C 2.406 178.334 176.117 -0.314 0.000 1.091 361 I CA 1.200 62.285 61.300 -0.359 0.000 1.368 361 I CB -0.188 37.705 38.000 -0.178 0.000 1.058 361 I HN 0.131 nan 8.210 nan 0.000 0.410 362 R N 0.663 121.026 120.500 -0.228 0.000 2.073 362 R HA -0.175 4.218 4.340 0.088 0.000 0.234 362 R C 1.918 178.123 176.300 -0.158 0.000 1.134 362 R CA 1.699 57.697 56.100 -0.170 0.000 0.952 362 R CB -0.441 29.797 30.300 -0.103 0.000 0.850 362 R HN 0.384 nan 8.270 nan 0.000 0.433 363 D N 0.193 120.491 120.400 -0.169 0.000 2.144 363 D HA -0.121 4.572 4.640 0.088 0.000 0.199 363 D C 2.060 178.287 176.300 -0.123 0.000 0.984 363 D CA 1.796 55.714 54.000 -0.137 0.000 0.834 363 D CB -0.224 40.490 40.800 -0.142 0.000 0.955 363 D HN 0.229 nan 8.370 nan 0.000 0.465 364 S N 0.368 115.969 115.700 -0.165 0.000 2.383 364 S HA -0.089 4.434 4.470 0.088 0.000 0.227 364 S C 2.257 176.876 174.600 0.031 0.000 1.026 364 S CA 0.474 58.643 58.200 -0.051 0.000 0.981 364 S CB -0.560 62.628 63.200 -0.021 0.000 0.818 364 S HN 0.235 nan 8.310 nan 0.000 0.472 365 I N 1.801 122.343 120.570 -0.046 0.000 2.252 365 I HA -0.116 4.107 4.170 0.088 0.000 0.245 365 I C 2.644 178.740 176.117 -0.036 0.000 1.102 365 I CA 1.165 62.434 61.300 -0.052 0.000 1.385 365 I CB -0.542 37.331 38.000 -0.212 0.000 1.064 365 I HN 0.297 nan 8.210 nan 0.000 0.414 366 S N 0.213 115.877 115.700 -0.060 0.000 2.400 366 S HA -0.188 4.334 4.470 0.088 0.000 0.232 366 S C 1.582 176.166 174.600 -0.027 0.000 1.025 366 S CA 1.286 59.458 58.200 -0.048 0.000 0.993 366 S CB -0.273 62.892 63.200 -0.058 0.000 0.808 366 S HN 0.475 nan 8.310 nan 0.000 0.478 367 E N -0.096 120.094 120.200 -0.017 0.000 2.463 367 E HA 0.262 4.664 4.350 0.088 0.000 0.193 367 E C 0.946 177.558 176.600 0.020 0.000 1.041 367 E CA 0.049 56.447 56.400 -0.003 0.000 0.879 367 E CB 0.272 29.967 29.700 -0.008 0.000 0.997 367 E HN 0.462 nan 8.360 nan 0.000 0.478 368 G N 2.979 111.800 108.800 0.035 0.000 2.249 368 G HA2 -0.349 3.664 3.960 0.088 0.000 0.273 368 G HA3 -0.349 3.664 3.960 0.088 0.000 0.273 368 G C 0.525 175.473 174.900 0.080 0.000 1.036 368 G CA 0.841 45.976 45.100 0.058 0.000 0.824 368 G HN 0.428 nan 8.290 nan 0.000 0.504 369 R N -1.544 119.020 120.500 0.106 0.000 2.668 369 R HA 0.442 4.835 4.340 0.088 0.000 0.435 369 R C 1.238 177.653 176.300 0.191 0.000 1.059 369 R CA -0.218 55.950 56.100 0.114 0.000 1.073 369 R CB -0.179 30.170 30.300 0.082 0.000 1.401 369 R HN 0.237 nan 8.270 nan 0.000 0.590 370 F N 1.818 121.808 119.950 0.067 0.000 2.146 370 F HA 0.030 4.610 4.527 0.088 0.000 0.298 370 F C 1.736 177.628 175.800 0.153 0.000 1.096 370 F CA 1.465 59.537 58.000 0.119 0.000 1.275 370 F CB 0.001 39.041 39.000 0.068 0.000 1.008 370 F HN 0.038 nan 8.300 nan 0.000 0.480 371 S N 0.051 115.679 115.700 -0.121 0.000 2.370 371 S HA -0.295 4.228 4.470 0.088 0.000 0.226 371 S C 1.876 176.379 174.600 -0.162 0.000 1.033 371 S CA 1.564 59.626 58.200 -0.231 0.000 1.011 371 S CB -0.491 62.667 63.200 -0.070 0.000 0.852 371 S HN 0.504 nan 8.310 nan 0.000 0.457 372 Q N 0.649 120.425 119.800 -0.041 0.000 2.079 372 Q HA -0.039 4.354 4.340 0.088 0.000 0.200 372 Q C 1.764 177.762 176.000 -0.003 0.000 0.974 372 Q CA 1.410 57.208 55.803 -0.009 0.000 0.840 372 Q CB -0.608 28.151 28.738 0.035 0.000 0.898 372 Q HN 0.515 nan 8.270 nan 0.000 0.430 373 F N 0.455 120.356 119.950 -0.080 0.000 2.126 373 F HA -0.139 4.440 4.527 0.087 0.000 0.299 373 F C 1.888 177.653 175.800 -0.059 0.000 1.096 373 F CA 1.714 59.687 58.000 -0.044 0.000 1.255 373 F CB -0.811 38.202 39.000 0.020 0.000 0.997 373 F HN 0.137 nan 8.300 nan 0.000 0.479 374 A N 0.051 122.642 122.820 -0.382 0.000 1.908 374 A HA -0.288 4.084 4.320 0.088 0.000 0.218 374 A C 2.300 179.765 177.584 -0.200 0.000 1.181 374 A CA 1.895 53.689 52.037 -0.404 0.000 0.627 374 A CB -1.150 17.547 19.000 -0.506 0.000 0.818 374 A HN 0.643 nan 8.150 nan 0.000 0.445 375 Q N -0.544 119.161 119.800 -0.159 0.000 2.050 375 Q HA -0.233 4.160 4.340 0.088 0.000 0.202 375 Q C 1.317 177.276 176.000 -0.069 0.000 0.980 375 Q CA 1.890 57.649 55.803 -0.074 0.000 0.840 375 Q CB -0.190 28.514 28.738 -0.056 0.000 0.898 375 Q HN 0.624 nan 8.270 nan 0.000 0.424 376 D N -0.068 120.268 120.400 -0.108 0.000 2.117 376 D HA -0.149 4.544 4.640 0.088 0.000 0.198 376 D C 1.601 177.825 176.300 -0.128 0.000 0.982 376 D CA 0.820 54.762 54.000 -0.096 0.000 0.828 376 D CB -0.429 40.325 40.800 -0.076 0.000 0.967 376 D HN 0.273 nan 8.370 nan 0.000 0.464 377 F N 2.302 122.008 119.950 -0.407 0.000 2.069 377 F HA -0.177 4.402 4.527 0.087 0.000 0.298 377 F C 2.336 178.062 175.800 -0.123 0.000 1.113 377 F CA 1.557 59.341 58.000 -0.361 0.000 1.214 377 F CB -0.104 38.493 39.000 -0.671 0.000 0.978 377 F HN -0.226 nan 8.300 nan 0.000 0.474 378 R N 0.394 120.819 120.500 -0.126 0.000 2.083 378 R HA -0.181 4.212 4.340 0.088 0.000 0.237 378 R C 2.482 178.797 176.300 0.025 0.000 1.137 378 R CA 1.411 57.509 56.100 -0.003 0.000 0.951 378 R CB -1.111 29.334 30.300 0.241 0.000 0.851 378 R HN 0.453 nan 8.270 nan 0.000 0.434 379 A N 1.057 123.877 122.820 0.000 0.000 1.908 379 A HA -0.189 4.184 4.320 0.088 0.000 0.218 379 A C 2.174 179.747 177.584 -0.019 0.000 1.181 379 A CA 1.296 53.343 52.037 0.017 0.000 0.627 379 A CB -0.400 18.599 19.000 -0.001 0.000 0.818 379 A HN 0.160 nan 8.150 nan 0.000 0.445 380 R N -2.586 117.862 120.500 -0.085 0.000 2.100 380 R HA -0.035 4.358 4.340 0.088 0.000 0.220 380 R C 2.030 178.245 176.300 -0.141 0.000 1.091 380 R CA 1.195 57.251 56.100 -0.073 0.000 0.986 380 R CB -0.418 29.864 30.300 -0.029 0.000 0.888 380 R HN 0.643 nan 8.270 nan 0.000 0.444 381 Y N 0.055 120.046 120.300 -0.516 0.000 2.274 381 Y HA -0.135 4.467 4.550 0.087 0.000 0.290 381 Y C 0.156 175.647 175.900 -0.681 0.000 1.145 381 Y CA 1.233 58.878 58.100 -0.757 0.000 1.203 381 Y CB 0.087 37.655 38.460 -1.487 0.000 0.984 381 Y HN -0.159 nan 8.280 nan 0.000 0.533 382 F N 0.000 119.903 119.950 -0.079 0.000 2.286 382 F HA 0.000 4.581 4.527 0.090 0.000 0.279 382 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 382 F CB 0.000 38.999 39.000 -0.001 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574