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 2ofx_1_B DATA FIRST_RESID 23 DATA SEQUENCE HMATNVTYQA HHVSRNKRGQ VVGTRGGFRG CTVWLTGLSG AGKTTVSMAL DATA SEQUENCE EEYLVCHGIP CYTLDGDNIR QGLNKNLGFS PEDREENVRR IAEVAKLFAD DATA SEQUENCE AGLVCITSFI SPYTQDRNNA RQIHEGASLP FFEVFVDAPL HVCEQRDVKG DATA SEQUENCE LYKKARAGEI KGFTGIDSEY EKPEAPELVL KTDSCDVNDC VQQVVELLQE DATA SEQUENCE RDIVP 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 23 H HA 0.000 nan 4.556 nan 0.000 0.296 23 H C 0.000 175.330 175.328 0.004 0.000 0.993 23 H CA 0.000 56.050 56.048 0.004 0.000 1.023 23 H CB 0.000 29.765 29.762 0.004 0.000 1.292 24 M N 1.254 120.907 119.600 0.088 0.000 2.378 24 M HA 0.601 5.084 4.480 0.004 0.000 0.289 24 M C -0.870 175.452 176.300 0.036 0.000 1.136 24 M CA -0.750 54.583 55.300 0.055 0.000 0.917 24 M CB 2.136 34.757 32.600 0.035 0.000 1.669 24 M HN 0.301 nan 8.290 nan 0.000 0.461 25 A N 2.344 125.185 122.820 0.034 0.000 2.450 25 A HA 0.576 4.899 4.320 0.004 0.000 0.255 25 A C 0.040 177.634 177.584 0.017 0.000 1.096 25 A CA 0.028 52.080 52.037 0.024 0.000 0.778 25 A CB -0.191 18.824 19.000 0.026 0.000 1.031 25 A HN 0.759 nan 8.150 nan 0.000 0.494 26 T N -0.290 114.271 114.554 0.011 0.000 2.907 26 T HA 0.551 4.903 4.350 0.004 0.000 0.292 26 T C -0.058 174.645 174.700 0.005 0.000 1.043 26 T CA -0.638 61.465 62.100 0.006 0.000 1.003 26 T CB 0.804 69.673 68.868 0.000 0.000 1.084 26 T HN 0.771 nan 8.240 nan 0.000 0.483 27 N N -0.844 117.859 118.700 0.005 0.000 2.727 27 N HA -0.132 4.611 4.740 0.004 0.000 0.249 27 N C -0.044 175.469 175.510 0.005 0.000 1.048 27 N CA 0.708 53.760 53.050 0.004 0.000 0.714 27 N CB -1.612 36.875 38.487 -0.001 0.000 0.959 27 N HN 0.879 nan 8.380 nan 0.000 0.544 28 V N -3.233 116.688 119.914 0.012 0.000 2.630 28 V HA 0.838 4.961 4.120 0.004 0.000 0.305 28 V C 0.511 176.621 176.094 0.027 0.000 1.046 28 V CA -0.484 61.825 62.300 0.015 0.000 0.934 28 V CB 2.246 34.081 31.823 0.020 0.000 1.003 28 V HN 0.088 nan 8.190 nan 0.000 0.451 29 T N 3.301 117.870 114.554 0.025 0.000 2.848 29 T HA 0.421 4.774 4.350 0.004 0.000 0.285 29 T C -0.815 173.921 174.700 0.060 0.000 0.995 29 T CA -0.233 61.894 62.100 0.045 0.000 0.970 29 T CB 1.170 70.049 68.868 0.020 0.000 0.976 29 T HN 0.729 nan 8.240 nan 0.000 0.441 30 Y N 3.674 123.967 120.300 -0.013 0.000 2.805 30 Y HA 0.033 4.585 4.550 0.005 0.000 0.331 30 Y C 0.374 176.261 175.900 -0.021 0.000 1.241 30 Y CA 0.166 58.258 58.100 -0.013 0.000 1.546 30 Y CB 0.354 38.812 38.460 -0.003 0.000 1.248 30 Y HN 0.395 nan 8.280 nan 0.000 0.559 31 Q N 5.889 125.257 119.800 -0.720 0.000 2.372 31 Q HA 0.495 4.838 4.340 0.004 0.000 0.259 31 Q C -0.291 175.174 176.000 -0.892 0.000 0.993 31 Q CA -0.525 54.914 55.803 -0.607 0.000 0.854 31 Q CB 1.384 29.874 28.738 -0.414 0.000 1.231 31 Q HN 0.799 nan 8.270 nan 0.000 0.462 32 A N 3.992 126.552 122.820 -0.434 0.000 2.425 32 A HA 0.208 4.531 4.320 0.004 0.000 0.249 32 A C -0.059 177.474 177.584 -0.085 0.000 1.084 32 A CA -0.210 51.749 52.037 -0.129 0.000 0.781 32 A CB 0.174 19.248 19.000 0.123 0.000 1.019 32 A HN 0.624 nan 8.150 nan 0.000 0.490 33 H N 0.651 119.750 119.070 0.049 0.000 2.607 33 H HA 0.129 4.688 4.556 0.004 0.000 0.367 33 H C -0.114 175.380 175.328 0.277 0.000 1.181 33 H CA 0.279 56.381 56.048 0.090 0.000 1.402 33 H CB 0.760 30.552 29.762 0.050 0.000 1.474 33 H HN 0.799 nan 8.280 nan 0.000 0.596 34 H N 0.315 119.440 119.070 0.093 0.000 2.520 34 H HA 0.152 4.711 4.556 0.005 0.000 0.284 34 H C -0.029 175.330 175.328 0.052 0.000 1.037 34 H CA -0.117 55.959 56.048 0.048 0.000 1.168 34 H CB -0.037 29.735 29.762 0.016 0.000 1.497 34 H HN 0.271 nan 8.280 nan 0.000 0.547 35 V N -1.036 118.990 119.914 0.188 0.000 2.656 35 V HA 0.690 4.813 4.120 0.004 0.000 0.307 35 V C 0.315 176.438 176.094 0.047 0.000 1.051 35 V CA -1.069 61.289 62.300 0.097 0.000 0.893 35 V CB 2.095 33.965 31.823 0.079 0.000 0.999 35 V HN 0.222 nan 8.190 nan 0.000 0.426 36 S N 3.662 119.369 115.700 0.011 0.000 2.672 36 S HA 0.506 4.979 4.470 0.004 0.000 0.276 36 S C 0.912 175.456 174.600 -0.094 0.000 1.207 36 S CA -0.206 57.970 58.200 -0.040 0.000 1.002 36 S CB 1.684 64.861 63.200 -0.039 0.000 0.998 36 S HN 0.948 nan 8.310 nan 0.000 0.542 37 R N 1.031 121.401 120.500 -0.217 0.000 2.103 37 R HA -0.186 4.156 4.340 0.004 0.000 0.242 37 R C 2.297 178.443 176.300 -0.257 0.000 1.142 37 R CA 1.868 57.684 56.100 -0.473 0.000 0.960 37 R CB -0.552 29.296 30.300 -0.754 0.000 0.858 37 R HN 0.861 nan 8.270 nan 0.000 0.439 38 N N 0.568 119.185 118.700 -0.137 0.000 2.069 38 N HA -0.220 4.523 4.740 0.004 0.000 0.191 38 N C 1.389 176.921 175.510 0.037 0.000 1.031 38 N CA 1.705 54.744 53.050 -0.019 0.000 0.852 38 N CB 0.024 38.501 38.487 -0.016 0.000 1.018 38 N HN 0.244 nan 8.380 nan 0.000 0.423 39 K N 0.529 120.941 120.400 0.020 0.000 2.026 39 K HA -0.072 4.251 4.320 0.004 0.000 0.208 39 K C 2.318 178.963 176.600 0.075 0.000 1.048 39 K CA 1.110 57.423 56.287 0.043 0.000 0.929 39 K CB -0.055 32.465 32.500 0.033 0.000 0.713 39 K HN 0.219 nan 8.250 nan 0.000 0.439 40 R N -0.284 120.270 120.500 0.090 0.000 2.103 40 R HA -0.134 4.209 4.340 0.004 0.000 0.242 40 R C 2.448 178.882 176.300 0.224 0.000 1.142 40 R CA 1.477 57.672 56.100 0.159 0.000 0.960 40 R CB -0.582 29.848 30.300 0.216 0.000 0.858 40 R HN 0.324 nan 8.270 nan 0.000 0.439 41 G N 0.771 109.754 108.800 0.305 0.000 2.443 41 G HA2 -0.253 3.710 3.960 0.004 0.000 0.219 41 G HA3 -0.253 3.710 3.960 0.004 0.000 0.219 41 G C 1.197 176.184 174.900 0.145 0.000 1.131 41 G CA 0.251 45.515 45.100 0.275 0.000 0.775 41 G HN 0.372 nan 8.290 nan 0.000 0.547 42 Q N -0.597 119.272 119.800 0.114 0.000 2.230 42 Q HA 0.108 4.451 4.340 0.004 0.000 0.202 42 Q C 2.504 178.544 176.000 0.067 0.000 0.963 42 Q CA 0.766 56.616 55.803 0.077 0.000 0.866 42 Q CB -0.004 28.771 28.738 0.061 0.000 0.931 42 Q HN 0.367 nan 8.270 nan 0.000 0.452 43 V N -0.433 119.525 119.914 0.073 0.000 2.825 43 V HA -0.092 4.031 4.120 0.004 0.000 0.246 43 V C 1.880 178.008 176.094 0.057 0.000 1.068 43 V CA 0.628 62.963 62.300 0.059 0.000 1.088 43 V CB 0.382 32.238 31.823 0.056 0.000 0.733 43 V HN 0.129 nan 8.190 nan 0.000 0.468 44 V N 0.559 120.514 119.914 0.068 0.000 2.244 44 V HA 0.092 4.215 4.120 0.004 0.000 0.244 44 V C 1.616 177.736 176.094 0.043 0.000 1.042 44 V CA 1.780 64.113 62.300 0.055 0.000 1.006 44 V CB -0.866 30.988 31.823 0.053 0.000 0.641 44 V HN 0.605 nan 8.190 nan 0.000 0.446 45 G N -0.955 107.869 108.800 0.040 0.000 2.568 45 G HA2 0.383 4.346 3.960 0.004 0.000 0.293 45 G HA3 0.383 4.346 3.960 0.004 0.000 0.293 45 G C 0.816 175.736 174.900 0.033 0.000 1.347 45 G CA 0.629 45.749 45.100 0.034 0.000 1.039 45 G HN 0.339 nan 8.290 nan 0.000 0.523 46 T N -2.596 111.975 114.554 0.028 0.000 3.040 46 T HA 0.236 4.589 4.350 0.004 0.000 0.250 46 T C 0.769 175.485 174.700 0.027 0.000 1.058 46 T CA -0.117 61.998 62.100 0.025 0.000 0.988 46 T CB 0.099 68.977 68.868 0.017 0.000 0.993 46 T HN 0.263 nan 8.240 nan 0.000 0.519 47 R N 2.063 122.581 120.500 0.031 0.000 2.215 47 R HA 0.524 4.866 4.340 0.004 0.000 0.337 47 R C 0.686 177.011 176.300 0.041 0.000 1.010 47 R CA -0.541 55.579 56.100 0.034 0.000 0.871 47 R CB 1.206 31.528 30.300 0.037 0.000 1.134 47 R HN 0.377 nan 8.270 nan 0.000 0.477 48 G N 0.948 109.774 108.800 0.044 0.000 2.690 48 G HA2 0.355 4.317 3.960 0.004 0.000 0.239 48 G HA3 0.355 4.317 3.960 0.004 0.000 0.239 48 G C 0.253 175.192 174.900 0.066 0.000 1.233 48 G CA 0.518 45.651 45.100 0.054 0.000 0.847 48 G HN 0.774 nan 8.290 nan 0.000 0.588 49 G N -1.094 107.760 108.800 0.090 0.000 2.712 49 G HA2 0.207 4.170 3.960 0.004 0.000 0.686 49 G HA3 0.207 4.170 3.960 0.004 0.000 0.686 49 G C -0.535 174.460 174.900 0.159 0.000 1.181 49 G CA -0.277 44.896 45.100 0.121 0.000 0.762 49 G HN 1.241 nan 8.290 nan 0.000 0.641 50 F N 2.913 122.893 119.950 0.050 0.000 2.427 50 F HA 0.663 5.193 4.527 0.004 0.000 0.352 50 F C 1.651 177.494 175.800 0.071 0.000 1.100 50 F CA -0.139 57.895 58.000 0.056 0.000 1.191 50 F CB 0.773 39.802 39.000 0.048 0.000 1.128 50 F HN 0.601 nan 8.300 nan 0.000 0.533 51 R N 3.736 123.937 120.500 -0.498 0.000 2.637 51 R HA 0.325 4.668 4.340 0.004 0.000 0.446 51 R C 0.095 176.136 176.300 -0.431 0.000 1.024 51 R CA -0.379 55.557 56.100 -0.273 0.000 1.080 51 R CB -0.213 30.038 30.300 -0.082 0.000 1.421 51 R HN 0.751 nan 8.270 nan 0.000 0.593 52 G N 1.405 109.541 108.800 -1.107 0.000 2.305 52 G HA2 0.322 4.285 3.960 0.004 0.000 0.243 52 G HA3 0.322 4.285 3.960 0.004 0.000 0.243 52 G C 0.219 175.089 174.900 -0.051 0.000 1.288 52 G CA 0.453 45.225 45.100 -0.547 0.000 0.901 52 G HN 0.643 nan 8.290 nan 0.000 0.516 53 C N -0.680 118.656 119.300 0.060 0.000 3.259 53 C HA 0.822 5.284 4.460 0.004 0.000 0.344 53 C C -0.300 174.757 174.990 0.112 0.000 1.401 53 C CA -0.976 58.101 59.018 0.099 0.000 1.219 53 C CB 1.315 29.106 27.740 0.085 0.000 1.521 53 C HN 0.789 nan 8.230 nan 0.000 0.455 54 T N 1.347 115.898 114.554 -0.005 0.000 2.812 54 T HA 0.603 4.955 4.350 0.004 0.000 0.282 54 T C -0.635 173.930 174.700 -0.225 0.000 0.990 54 T CA -0.277 61.788 62.100 -0.060 0.000 0.960 54 T CB 1.483 70.311 68.868 -0.066 0.000 0.948 54 T HN 0.780 nan 8.240 nan 0.000 0.438 55 V N 4.611 124.490 119.914 -0.060 0.000 2.334 55 V HA 0.288 4.410 4.120 0.004 0.000 0.267 55 V C -0.502 175.529 176.094 -0.106 0.000 1.040 55 V CA -0.907 61.377 62.300 -0.026 0.000 0.866 55 V CB 0.616 32.467 31.823 0.047 0.000 1.019 55 V HN 0.791 nan 8.190 nan 0.000 0.468 56 W N 7.571 128.613 121.300 -0.431 0.000 2.283 56 W HA 0.493 5.155 4.660 0.005 0.000 0.317 56 W C -1.079 175.379 176.519 -0.101 0.000 1.042 56 W CA -0.785 56.364 57.345 -0.327 0.000 1.348 56 W CB 1.083 30.178 29.460 -0.608 0.000 1.216 56 W HN 0.410 nan 8.180 nan 0.000 0.404 57 L N 5.068 126.163 121.223 -0.214 0.000 2.421 57 L HA 0.559 4.902 4.340 0.004 0.000 0.263 57 L C 0.522 177.410 176.870 0.030 0.000 1.122 57 L CA -0.158 54.662 54.840 -0.032 0.000 0.804 57 L CB 1.396 43.417 42.059 -0.063 0.000 1.150 57 L HN 0.281 nan 8.230 nan 0.000 0.457 58 T N 0.174 114.867 114.554 0.231 0.000 2.889 58 T HA 0.748 5.101 4.350 0.004 0.000 0.315 58 T C -0.744 174.193 174.700 0.395 0.000 1.291 58 T CA 0.125 62.439 62.100 0.356 0.000 1.028 58 T CB 1.931 71.109 68.868 0.517 0.000 1.235 58 T HN 1.098 nan 8.240 nan 0.000 0.491 59 G N 2.043 111.005 108.800 0.271 0.000 2.339 59 G HA2 0.359 4.321 3.960 0.004 0.000 0.302 59 G HA3 0.359 4.321 3.960 0.004 0.000 0.302 59 G C -1.432 173.235 174.900 -0.390 0.000 1.425 59 G CA -0.884 44.166 45.100 -0.083 0.000 0.899 59 G HN 0.904 nan 8.290 nan 0.000 0.619 60 L N 0.752 121.648 121.223 -0.545 0.000 2.499 60 L HA 0.306 4.649 4.340 0.004 0.000 0.281 60 L C 1.650 178.451 176.870 -0.115 0.000 1.234 60 L CA 0.110 54.757 54.840 -0.321 0.000 0.839 60 L CB 0.695 42.653 42.059 -0.168 0.000 1.104 60 L HN 0.661 nan 8.230 nan 0.000 0.500 61 S N 1.129 116.795 115.700 -0.057 0.000 2.546 61 S HA 0.275 4.747 4.470 0.004 0.000 0.290 61 S C 1.061 175.781 174.600 0.201 0.000 1.290 61 S CA 0.357 58.572 58.200 0.026 0.000 1.069 61 S CB 0.077 63.264 63.200 -0.023 0.000 0.846 61 S HN 0.994 nan 8.310 nan 0.000 0.495 62 G N 3.332 112.196 108.800 0.106 0.000 2.176 62 G HA2 -0.257 3.705 3.960 0.004 0.000 0.253 62 G HA3 -0.257 3.705 3.960 0.004 0.000 0.253 62 G C 0.971 175.874 174.900 0.004 0.000 0.979 62 G CA 0.434 45.590 45.100 0.094 0.000 0.641 62 G HN 1.448 nan 8.290 nan 0.000 0.530 63 A N -0.297 122.504 122.820 -0.033 0.000 2.015 63 A HA 0.479 4.802 4.320 0.004 0.000 0.219 63 A C 2.621 180.149 177.584 -0.094 0.000 1.163 63 A CA 2.519 54.500 52.037 -0.093 0.000 0.646 63 A CB -0.375 18.546 19.000 -0.131 0.000 0.806 63 A HN 2.498 nan 8.150 nan 0.000 0.448 64 G N -1.611 107.146 108.800 -0.072 0.000 2.173 64 G HA2 -0.152 3.811 3.960 0.004 0.000 0.142 64 G HA3 -0.152 3.811 3.960 0.004 0.000 0.142 64 G C 0.786 175.642 174.900 -0.073 0.000 1.019 64 G CA 0.454 45.511 45.100 -0.073 0.000 0.699 64 G HN 0.406 nan 8.290 nan 0.000 0.495 65 K N 0.057 120.415 120.400 -0.071 0.000 2.009 65 K HA -0.091 4.231 4.320 0.004 0.000 0.210 65 K C 2.508 179.058 176.600 -0.084 0.000 1.049 65 K CA 2.024 58.267 56.287 -0.073 0.000 0.929 65 K CB -0.343 32.114 32.500 -0.071 0.000 0.714 65 K HN 0.303 nan 8.250 nan 0.000 0.440 66 T N 0.735 115.236 114.554 -0.087 0.000 2.777 66 T HA -0.105 4.248 4.350 0.004 0.000 0.266 66 T C 1.978 176.630 174.700 -0.080 0.000 1.040 66 T CA 1.715 63.759 62.100 -0.093 0.000 1.141 66 T CB -0.372 68.440 68.868 -0.093 0.000 0.868 66 T HN 0.282 nan 8.240 nan 0.000 0.444 67 T N 2.006 116.519 114.554 -0.069 0.000 2.684 67 T HA -0.090 4.263 4.350 0.004 0.000 0.267 67 T C 2.196 176.859 174.700 -0.062 0.000 1.036 67 T CA 1.064 63.128 62.100 -0.060 0.000 1.148 67 T CB -0.573 68.262 68.868 -0.055 0.000 0.863 67 T HN 0.157 nan 8.240 nan 0.000 0.436 68 V N 2.168 122.040 119.914 -0.069 0.000 2.307 68 V HA -0.178 3.945 4.120 0.004 0.000 0.245 68 V C 2.877 178.926 176.094 -0.075 0.000 1.045 68 V CA 2.026 64.282 62.300 -0.074 0.000 1.024 68 V CB -1.016 30.760 31.823 -0.078 0.000 0.651 68 V HN 0.677 nan 8.190 nan 0.000 0.449 69 S N -0.269 115.382 115.700 -0.083 0.000 2.368 69 S HA -0.229 4.244 4.470 0.004 0.000 0.225 69 S C 1.989 176.535 174.600 -0.091 0.000 1.030 69 S CA 1.638 59.783 58.200 -0.092 0.000 0.999 69 S CB -0.426 62.709 63.200 -0.109 0.000 0.844 69 S HN 0.361 nan 8.310 nan 0.000 0.459 70 M N 2.081 121.629 119.600 -0.087 0.000 2.132 70 M HA 0.235 4.717 4.480 0.004 0.000 0.263 70 M C 2.690 178.963 176.300 -0.045 0.000 1.065 70 M CA 1.333 56.585 55.300 -0.080 0.000 1.122 70 M CB -2.085 30.469 32.600 -0.078 0.000 1.365 70 M HN 0.542 nan 8.290 nan 0.000 0.411 71 A N 0.168 122.967 122.820 -0.035 0.000 1.902 71 A HA -0.152 4.170 4.320 0.004 0.000 0.217 71 A C 2.264 179.864 177.584 0.025 0.000 1.181 71 A CA 1.407 53.442 52.037 -0.002 0.000 0.623 71 A CB -0.954 18.037 19.000 -0.015 0.000 0.818 71 A HN 0.407 nan 8.150 nan 0.000 0.443 72 L N 0.131 121.343 121.223 -0.018 0.000 2.017 72 L HA -0.166 4.177 4.340 0.004 0.000 0.208 72 L C 2.337 179.234 176.870 0.046 0.000 1.073 72 L CA 2.698 57.529 54.840 -0.014 0.000 0.745 72 L CB -0.623 41.397 42.059 -0.065 0.000 0.894 72 L HN 0.627 nan 8.230 nan 0.000 0.432 73 E N -0.566 119.633 120.200 -0.001 0.000 2.058 73 E HA -0.327 4.025 4.350 0.004 0.000 0.194 73 E C 2.126 178.747 176.600 0.036 0.000 0.997 73 E CA 1.602 57.999 56.400 -0.005 0.000 0.801 73 E CB -0.219 29.431 29.700 -0.083 0.000 0.746 73 E HN 0.685 nan 8.360 nan 0.000 0.450 74 E N -0.593 119.629 120.200 0.036 0.000 2.085 74 E HA -0.264 4.089 4.350 0.004 0.000 0.194 74 E C 2.012 178.672 176.600 0.101 0.000 0.994 74 E CA 1.391 57.821 56.400 0.050 0.000 0.801 74 E CB -0.375 29.346 29.700 0.036 0.000 0.743 74 E HN 0.447 nan 8.360 nan 0.000 0.453 75 Y N 0.931 121.243 120.300 0.021 0.000 2.097 75 Y HA -0.242 4.311 4.550 0.004 0.000 0.282 75 Y C 2.005 177.968 175.900 0.105 0.000 1.152 75 Y CA 1.972 60.109 58.100 0.061 0.000 1.136 75 Y CB -0.137 38.302 38.460 -0.034 0.000 0.975 75 Y HN 0.045 nan 8.280 nan 0.000 0.498 76 L N -1.256 120.138 121.223 0.285 0.000 2.027 76 L HA -0.230 4.113 4.340 0.004 0.000 0.206 76 L C 2.374 179.310 176.870 0.109 0.000 1.074 76 L CA 1.116 56.076 54.840 0.200 0.000 0.745 76 L CB -0.825 41.321 42.059 0.145 0.000 0.898 76 L HN 0.125 nan 8.230 nan 0.000 0.433 77 V N -0.749 119.211 119.914 0.077 0.000 2.282 77 V HA -0.362 3.761 4.120 0.004 0.000 0.249 77 V C 2.538 178.638 176.094 0.010 0.000 1.057 77 V CA 2.022 64.349 62.300 0.044 0.000 1.032 77 V CB -0.606 31.240 31.823 0.038 0.000 0.645 77 V HN 0.582 nan 8.190 nan 0.000 0.447 78 C N -0.673 118.619 119.300 -0.013 0.000 2.422 78 C HA -0.125 4.338 4.460 0.004 0.000 0.286 78 C C 1.891 176.739 174.990 -0.237 0.000 1.412 78 C CA 0.547 59.500 59.018 -0.108 0.000 1.786 78 C CB -1.581 26.084 27.740 -0.126 0.000 1.835 78 C HN 0.614 nan 8.230 nan 0.000 0.533 79 H N -0.890 118.054 119.070 -0.209 0.000 2.488 79 H HA 0.223 4.782 4.556 0.004 0.000 0.294 79 H C 1.664 176.952 175.328 -0.067 0.000 1.088 79 H CA 0.620 56.567 56.048 -0.170 0.000 1.086 79 H CB -0.034 29.588 29.762 -0.233 0.000 1.569 79 H HN 0.507 nan 8.280 nan 0.000 0.548 80 G N 1.750 110.563 108.800 0.021 0.000 2.160 80 G HA2 -0.276 3.686 3.960 0.004 0.000 0.251 80 G HA3 -0.276 3.686 3.960 0.004 0.000 0.251 80 G C 0.108 175.036 174.900 0.045 0.000 1.008 80 G CA 0.029 45.143 45.100 0.023 0.000 0.724 80 G HN 0.388 nan 8.290 nan 0.000 0.514 81 I N 1.401 122.009 120.570 0.063 0.000 2.359 81 I HA 0.284 4.457 4.170 0.004 0.000 0.284 81 I C -2.123 174.031 176.117 0.062 0.000 1.018 81 I CA -2.487 58.850 61.300 0.061 0.000 1.173 81 I CB 1.857 39.902 38.000 0.074 0.000 1.326 81 I HN -0.174 nan 8.210 nan 0.000 0.462 82 P HA 0.006 nan 4.420 nan 0.000 0.264 82 P C -0.786 176.569 177.300 0.093 0.000 1.183 82 P CA -0.063 63.084 63.100 0.078 0.000 0.763 82 P CB 0.341 32.083 31.700 0.070 0.000 0.807 83 C N 2.382 121.757 119.300 0.126 0.000 3.306 83 C HA 0.772 5.235 4.460 0.004 0.000 0.335 83 C C -1.901 173.202 174.990 0.188 0.000 1.382 83 C CA -0.934 58.160 59.018 0.126 0.000 1.254 83 C CB 0.760 28.542 27.740 0.071 0.000 1.555 83 C HN 0.552 nan 8.230 nan 0.000 0.463 84 Y N -0.225 120.033 120.300 -0.069 0.000 2.482 84 Y HA 0.590 5.142 4.550 0.004 0.000 0.334 84 Y C -0.301 175.457 175.900 -0.236 0.000 1.091 84 Y CA 0.053 58.053 58.100 -0.167 0.000 1.027 84 Y CB 2.214 40.494 38.460 -0.299 0.000 1.306 84 Y HN 0.949 nan 8.280 nan 0.000 0.446 85 T N 6.854 121.056 114.554 -0.587 0.000 2.744 85 T HA 0.476 4.829 4.350 0.004 0.000 0.291 85 T C -0.541 173.958 174.700 -0.335 0.000 0.957 85 T CA -0.419 61.455 62.100 -0.377 0.000 1.002 85 T CB 0.073 68.759 68.868 -0.303 0.000 0.919 85 T HN 0.407 nan 8.240 nan 0.000 0.468 86 L N 3.984 125.135 121.223 -0.120 0.000 2.259 86 L HA 0.464 4.807 4.340 0.004 0.000 0.288 86 L C 0.166 177.108 176.870 0.121 0.000 1.051 86 L CA -0.720 54.155 54.840 0.058 0.000 0.824 86 L CB 0.709 42.843 42.059 0.126 0.000 1.206 86 L HN 0.594 nan 8.230 nan 0.000 0.429 87 D N 1.744 122.126 120.400 -0.030 0.000 2.192 87 D HA 0.381 5.024 4.640 0.004 0.000 0.246 87 D C 1.163 177.112 176.300 -0.586 0.000 1.042 87 D CA -0.212 53.646 54.000 -0.238 0.000 0.847 87 D CB 2.124 42.806 40.800 -0.197 0.000 1.186 87 D HN 0.457 nan 8.370 nan 0.000 0.461 88 G N 2.418 110.529 108.800 -1.148 0.000 2.491 88 G HA2 -0.305 3.658 3.960 0.004 0.000 0.218 88 G HA3 -0.305 3.658 3.960 0.004 0.000 0.218 88 G C 1.121 175.666 174.900 -0.591 0.000 1.180 88 G CA 0.647 44.812 45.100 -1.559 0.000 0.774 88 G HN 0.651 nan 8.290 nan 0.000 0.562 89 D N 0.745 120.943 120.400 -0.336 0.000 2.123 89 D HA -0.121 4.522 4.640 0.004 0.000 0.196 89 D C 2.301 178.538 176.300 -0.106 0.000 0.992 89 D CA 1.029 54.943 54.000 -0.145 0.000 0.833 89 D CB -0.034 40.705 40.800 -0.101 0.000 0.954 89 D HN 0.162 nan 8.370 nan 0.000 0.455 90 N N 0.724 119.348 118.700 -0.126 0.000 2.171 90 N HA -0.080 4.663 4.740 0.004 0.000 0.184 90 N C 1.887 177.392 175.510 -0.008 0.000 1.021 90 N CA 0.421 53.440 53.050 -0.052 0.000 0.854 90 N CB -0.225 38.236 38.487 -0.042 0.000 0.994 90 N HN 0.213 nan 8.380 nan 0.000 0.426 91 I N 1.027 121.591 120.570 -0.010 0.000 2.439 91 I HA -0.081 4.092 4.170 0.004 0.000 0.251 91 I C 1.683 177.839 176.117 0.066 0.000 1.139 91 I CA 0.752 62.110 61.300 0.097 0.000 1.438 91 I CB -0.741 37.431 38.000 0.287 0.000 1.085 91 I HN 0.092 nan 8.210 nan 0.000 0.427 92 R N 0.485 120.986 120.500 0.002 0.000 2.357 92 R HA -0.073 4.270 4.340 0.004 0.000 0.202 92 R C 1.527 177.835 176.300 0.014 0.000 1.047 92 R CA 0.435 56.535 56.100 0.000 0.000 1.034 92 R CB -0.020 30.266 30.300 -0.023 0.000 0.875 92 R HN 0.539 nan 8.270 nan 0.000 0.473 93 Q N -1.487 118.325 119.800 0.021 0.000 2.247 93 Q HA 0.143 4.486 4.340 0.004 0.000 0.211 93 Q C 0.949 176.970 176.000 0.035 0.000 0.861 93 Q CA 0.244 56.062 55.803 0.026 0.000 0.949 93 Q CB 1.575 30.326 28.738 0.022 0.000 1.115 93 Q HN 0.354 nan 8.270 nan 0.000 0.507 94 G N 0.251 109.079 108.800 0.046 0.000 2.581 94 G HA2 0.015 3.977 3.960 0.004 0.000 0.194 94 G HA3 0.015 3.977 3.960 0.004 0.000 0.194 94 G C 0.642 175.577 174.900 0.058 0.000 1.814 94 G CA -0.226 44.907 45.100 0.054 0.000 0.745 94 G HN 0.119 nan 8.290 nan 0.000 0.802 95 L N 1.064 122.335 121.223 0.079 0.000 2.051 95 L HA 0.020 4.362 4.340 0.004 0.000 0.214 95 L C 1.011 177.923 176.870 0.070 0.000 1.076 95 L CA 1.985 56.875 54.840 0.083 0.000 0.758 95 L CB -0.386 41.743 42.059 0.116 0.000 0.890 95 L HN 0.246 nan 8.230 nan 0.000 0.433 96 N N -0.523 118.222 118.700 0.074 0.000 2.328 96 N HA 0.048 4.791 4.740 0.004 0.000 0.247 96 N C 1.049 176.564 175.510 0.009 0.000 1.165 96 N CA 0.288 53.368 53.050 0.050 0.000 0.873 96 N CB 0.083 38.625 38.487 0.092 0.000 1.125 96 N HN 0.567 nan 8.380 nan 0.000 0.513 97 K N 0.329 120.738 120.400 0.016 0.000 2.280 97 K HA -0.087 4.236 4.320 0.004 0.000 0.202 97 K C 0.449 177.043 176.600 -0.010 0.000 1.047 97 K CA 1.122 57.411 56.287 0.005 0.000 0.942 97 K CB -0.099 32.412 32.500 0.018 0.000 0.739 97 K HN 0.022 nan 8.250 nan 0.000 0.457 98 N N 1.312 120.005 118.700 -0.012 0.000 2.327 98 N HA 0.117 4.859 4.740 0.004 0.000 0.231 98 N C -0.701 174.785 175.510 -0.040 0.000 1.130 98 N CA -0.201 52.838 53.050 -0.018 0.000 0.845 98 N CB 0.072 38.555 38.487 -0.007 0.000 1.073 98 N HN 0.193 nan 8.380 nan 0.000 0.496 99 L N -0.627 120.551 121.223 -0.075 0.000 2.408 99 L HA 0.701 5.043 4.340 0.004 0.000 0.268 99 L C 0.786 177.514 176.870 -0.237 0.000 0.986 99 L CA -1.146 53.620 54.840 -0.123 0.000 0.820 99 L CB 2.192 44.182 42.059 -0.115 0.000 1.303 99 L HN 0.118 nan 8.230 nan 0.000 0.411 100 G N 0.626 109.293 108.800 -0.221 0.000 2.773 100 G HA2 0.402 4.365 3.960 0.004 0.000 0.186 100 G HA3 0.402 4.365 3.960 0.004 0.000 0.186 100 G C -0.315 174.261 174.900 -0.540 0.000 1.411 100 G CA -0.094 44.824 45.100 -0.303 0.000 1.054 100 G HN 0.436 nan 8.290 nan 0.000 0.579 101 F N 0.809 120.788 119.950 0.049 0.000 2.764 101 F HA 0.289 4.818 4.527 0.004 0.000 0.310 101 F C 1.499 177.344 175.800 0.074 0.000 1.124 101 F CA -0.571 57.459 58.000 0.051 0.000 1.252 101 F CB 0.333 39.349 39.000 0.026 0.000 1.010 101 F HN 0.288 nan 8.300 nan 0.000 0.518 102 S N -0.068 115.733 115.700 0.167 0.000 2.589 102 S HA 0.159 4.632 4.470 0.004 0.000 0.265 102 S C -1.678 173.028 174.600 0.177 0.000 1.342 102 S CA -0.905 57.382 58.200 0.146 0.000 1.005 102 S CB 1.086 64.338 63.200 0.086 0.000 0.909 102 S HN -0.073 nan 8.310 nan 0.000 0.555 103 P HA -0.178 nan 4.420 nan 0.000 0.216 103 P C 1.544 178.934 177.300 0.149 0.000 1.153 103 P CA 1.791 65.015 63.100 0.207 0.000 0.858 103 P CB -0.103 31.580 31.700 -0.030 0.000 0.789 104 E N -0.501 119.738 120.200 0.065 0.000 2.150 104 E HA -0.205 4.148 4.350 0.004 0.000 0.193 104 E C 1.131 177.762 176.600 0.052 0.000 0.985 104 E CA 1.362 57.786 56.400 0.040 0.000 0.814 104 E CB -0.801 28.905 29.700 0.011 0.000 0.752 104 E HN 0.128 nan 8.360 nan 0.000 0.466 105 D N 0.502 120.932 120.400 0.050 0.000 2.194 105 D HA -0.002 4.641 4.640 0.004 0.000 0.204 105 D C 1.926 178.242 176.300 0.027 0.000 0.964 105 D CA 0.659 54.666 54.000 0.010 0.000 0.846 105 D CB 0.014 40.789 40.800 -0.042 0.000 0.962 105 D HN 0.193 nan 8.370 nan 0.000 0.490 106 R N 0.475 121.036 120.500 0.102 0.000 2.090 106 R HA -0.061 4.282 4.340 0.004 0.000 0.228 106 R C 2.096 178.509 176.300 0.189 0.000 1.110 106 R CA 0.892 57.081 56.100 0.148 0.000 0.973 106 R CB -0.102 30.328 30.300 0.216 0.000 0.869 106 R HN 0.283 nan 8.270 nan 0.000 0.440 107 E N 1.160 121.488 120.200 0.212 0.000 2.058 107 E HA -0.280 4.073 4.350 0.004 0.000 0.194 107 E C 1.853 178.511 176.600 0.098 0.000 0.997 107 E CA 1.668 58.164 56.400 0.160 0.000 0.801 107 E CB 0.087 29.847 29.700 0.101 0.000 0.746 107 E HN 0.120 nan 8.360 nan 0.000 0.450 108 E N 0.741 120.982 120.200 0.068 0.000 2.072 108 E HA -0.195 4.158 4.350 0.004 0.000 0.191 108 E C 1.746 178.381 176.600 0.059 0.000 0.985 108 E CA 1.514 57.940 56.400 0.044 0.000 0.801 108 E CB -0.494 29.217 29.700 0.018 0.000 0.750 108 E HN 0.256 nan 8.360 nan 0.000 0.452 109 N N -0.301 118.442 118.700 0.072 0.000 2.021 109 N HA -0.186 4.557 4.740 0.004 0.000 0.198 109 N C 1.717 177.298 175.510 0.118 0.000 1.041 109 N CA 2.309 55.428 53.050 0.116 0.000 0.862 109 N CB -0.550 38.022 38.487 0.142 0.000 1.048 109 N HN 0.124 nan 8.380 nan 0.000 0.427 110 V N 0.722 120.717 119.914 0.135 0.000 2.427 110 V HA -0.136 3.987 4.120 0.004 0.000 0.248 110 V C 2.589 178.758 176.094 0.125 0.000 1.051 110 V CA 1.691 64.080 62.300 0.148 0.000 1.048 110 V CB -0.604 31.370 31.823 0.251 0.000 0.666 110 V HN 0.383 nan 8.190 nan 0.000 0.456 111 R N 0.078 120.627 120.500 0.082 0.000 2.073 111 R HA -0.168 4.175 4.340 0.004 0.000 0.234 111 R C 2.553 178.889 176.300 0.060 0.000 1.134 111 R CA 1.730 57.860 56.100 0.050 0.000 0.952 111 R CB -0.183 30.136 30.300 0.031 0.000 0.850 111 R HN 0.432 nan 8.270 nan 0.000 0.433 112 R N -0.057 120.479 120.500 0.061 0.000 2.073 112 R HA -0.139 4.204 4.340 0.004 0.000 0.234 112 R C 2.321 178.669 176.300 0.080 0.000 1.134 112 R CA 1.443 57.584 56.100 0.067 0.000 0.952 112 R CB -0.454 29.887 30.300 0.069 0.000 0.850 112 R HN 0.209 nan 8.270 nan 0.000 0.433 113 I N 0.890 121.482 120.570 0.037 0.000 2.394 113 I HA -0.155 4.018 4.170 0.004 0.000 0.251 113 I C 2.124 178.339 176.117 0.164 0.000 1.136 113 I CA 0.880 62.174 61.300 -0.009 0.000 1.425 113 I CB -0.304 37.414 38.000 -0.470 0.000 1.079 113 I HN 0.126 nan 8.210 nan 0.000 0.425 114 A N -0.211 122.765 122.820 0.260 0.000 1.902 114 A HA -0.167 4.155 4.320 0.004 0.000 0.217 114 A C 2.203 179.941 177.584 0.256 0.000 1.181 114 A CA 1.517 53.777 52.037 0.372 0.000 0.623 114 A CB -0.531 18.559 19.000 0.150 0.000 0.818 114 A HN 0.416 nan 8.150 nan 0.000 0.443 115 E N -0.103 120.179 120.200 0.136 0.000 2.077 115 E HA -0.113 4.240 4.350 0.004 0.000 0.193 115 E C 2.232 178.901 176.600 0.115 0.000 0.989 115 E CA 1.360 57.808 56.400 0.079 0.000 0.800 115 E CB -0.542 29.193 29.700 0.058 0.000 0.746 115 E HN 0.405 nan 8.360 nan 0.000 0.452 116 V N 1.734 121.748 119.914 0.168 0.000 2.307 116 V HA -0.240 3.883 4.120 0.004 0.000 0.245 116 V C 2.505 178.826 176.094 0.378 0.000 1.045 116 V CA 1.703 64.149 62.300 0.243 0.000 1.024 116 V CB -0.936 31.044 31.823 0.263 0.000 0.651 116 V HN 0.232 nan 8.190 nan 0.000 0.449 117 A N 0.001 123.041 122.820 0.366 0.000 1.892 117 A HA -0.339 3.984 4.320 0.004 0.000 0.218 117 A C 2.353 180.195 177.584 0.429 0.000 1.188 117 A CA 2.518 54.826 52.037 0.451 0.000 0.631 117 A CB -0.630 18.697 19.000 0.546 0.000 0.822 117 A HN 0.528 nan 8.150 nan 0.000 0.447 118 K N -0.343 120.145 120.400 0.146 0.000 2.044 118 K HA -0.171 4.152 4.320 0.004 0.000 0.210 118 K C 1.946 178.560 176.600 0.024 0.000 1.049 118 K CA 1.782 57.940 56.287 -0.216 0.000 0.927 118 K CB -0.375 31.898 32.500 -0.378 0.000 0.713 118 K HN 0.525 nan 8.250 nan 0.000 0.443 119 L N -0.219 121.050 121.223 0.077 0.000 2.017 119 L HA -0.171 4.172 4.340 0.004 0.000 0.208 119 L C 2.430 179.316 176.870 0.027 0.000 1.073 119 L CA 1.280 56.136 54.840 0.027 0.000 0.745 119 L CB -0.548 41.496 42.059 -0.025 0.000 0.894 119 L HN 0.120 nan 8.230 nan 0.000 0.432 120 F N 0.230 120.228 119.950 0.079 0.000 2.095 120 F HA -0.260 4.269 4.527 0.004 0.000 0.298 120 F C 2.631 178.489 175.800 0.095 0.000 1.104 120 F CA 1.501 59.551 58.000 0.083 0.000 1.232 120 F CB -0.621 38.445 39.000 0.111 0.000 0.987 120 F HN 0.018 nan 8.300 nan 0.000 0.475 121 A N -0.431 122.582 122.820 0.322 0.000 1.877 121 A HA -0.260 4.063 4.320 0.004 0.000 0.216 121 A C 1.866 179.620 177.584 0.283 0.000 1.186 121 A CA 2.086 54.272 52.037 0.249 0.000 0.620 121 A CB -1.106 18.077 19.000 0.304 0.000 0.822 121 A HN 0.379 nan 8.150 nan 0.000 0.443 122 D N -0.169 120.372 120.400 0.235 0.000 2.149 122 D HA -0.069 4.574 4.640 0.004 0.000 0.198 122 D C 1.938 178.392 176.300 0.256 0.000 0.990 122 D CA 1.528 55.667 54.000 0.232 0.000 0.839 122 D CB -0.187 40.646 40.800 0.055 0.000 0.948 122 D HN 0.360 nan 8.370 nan 0.000 0.460 123 A N -0.924 121.978 122.820 0.137 0.000 2.125 123 A HA 0.235 4.558 4.320 0.004 0.000 0.219 123 A C 1.974 179.664 177.584 0.176 0.000 1.156 123 A CA 1.708 53.802 52.037 0.095 0.000 0.671 123 A CB -0.551 18.433 19.000 -0.025 0.000 0.794 123 A HN 0.547 nan 8.150 nan 0.000 0.459 124 G N -3.041 105.847 108.800 0.148 0.000 2.179 124 G HA2 -0.122 3.840 3.960 0.004 0.000 0.220 124 G HA3 -0.122 3.840 3.960 0.004 0.000 0.220 124 G C -0.130 174.660 174.900 -0.183 0.000 0.990 124 G CA 0.101 45.078 45.100 -0.204 0.000 0.646 124 G HN 0.339 nan 8.290 nan 0.000 0.517 125 L N 0.949 122.176 121.223 0.007 0.000 2.379 125 L HA 0.640 4.982 4.340 0.004 0.000 0.269 125 L C 0.965 177.874 176.870 0.066 0.000 1.084 125 L CA -0.722 54.166 54.840 0.081 0.000 0.802 125 L CB 1.719 43.929 42.059 0.252 0.000 1.175 125 L HN -0.020 nan 8.230 nan 0.000 0.448 126 V N 1.652 121.604 119.914 0.064 0.000 2.405 126 V HA 0.066 4.188 4.120 0.004 0.000 0.264 126 V C 0.151 176.297 176.094 0.087 0.000 1.048 126 V CA -0.456 61.888 62.300 0.074 0.000 0.966 126 V CB 0.765 32.626 31.823 0.063 0.000 1.015 126 V HN 0.815 nan 8.190 nan 0.000 0.477 127 C N 7.965 127.327 119.300 0.103 0.000 2.347 127 C HA 0.627 5.089 4.460 0.004 0.000 0.353 127 C C 0.062 175.056 174.990 0.007 0.000 1.273 127 C CA -0.636 58.412 59.018 0.050 0.000 1.861 127 C CB -1.071 26.756 27.740 0.145 0.000 2.420 127 C HN 0.785 nan 8.230 nan 0.000 0.542 128 I N 6.541 127.078 120.570 -0.056 0.000 2.355 128 I HA 0.321 4.494 4.170 0.004 0.000 0.288 128 I C 0.588 176.633 176.117 -0.120 0.000 0.999 128 I CA 0.109 61.361 61.300 -0.080 0.000 1.163 128 I CB 1.738 39.688 38.000 -0.084 0.000 1.316 128 I HN 0.733 nan 8.210 nan 0.000 0.454 129 T N 1.621 116.068 114.554 -0.179 0.000 2.859 129 T HA 0.601 4.953 4.350 0.004 0.000 0.281 129 T C 0.002 174.562 174.700 -0.232 0.000 1.005 129 T CA -0.748 61.207 62.100 -0.241 0.000 1.025 129 T CB 1.506 70.004 68.868 -0.618 0.000 0.977 129 T HN 0.534 nan 8.240 nan 0.000 0.458 130 S N 2.255 117.932 115.700 -0.039 0.000 2.259 130 S HA 0.577 5.049 4.470 0.004 0.000 0.181 130 S C -0.977 173.569 174.600 -0.090 0.000 1.589 130 S CA -0.862 57.282 58.200 -0.093 0.000 1.234 130 S CB -0.626 62.499 63.200 -0.126 0.000 1.119 130 S HN 0.657 nan 8.310 nan 0.000 0.458 131 F N 0.770 120.535 119.950 -0.307 0.000 2.532 131 F HA 0.538 5.067 4.527 0.004 0.000 0.321 131 F C 1.453 177.206 175.800 -0.079 0.000 1.089 131 F CA -1.368 56.524 58.000 -0.181 0.000 0.926 131 F CB 1.305 40.173 39.000 -0.220 0.000 1.168 131 F HN 0.255 nan 8.300 nan 0.000 0.459 132 I N 1.117 121.756 120.570 0.115 0.000 2.194 132 I HA -0.314 3.859 4.170 0.004 0.000 0.246 132 I C 1.090 177.379 176.117 0.287 0.000 1.093 132 I CA 1.454 62.831 61.300 0.129 0.000 1.355 132 I CB -0.502 37.517 38.000 0.033 0.000 1.046 132 I HN 0.783 nan 8.210 nan 0.000 0.413 133 S N -0.132 115.738 115.700 0.283 0.000 3.292 133 S HA -0.117 4.355 4.470 0.004 0.000 0.360 133 S C -1.264 173.425 174.600 0.148 0.000 0.930 133 S CA 0.415 58.802 58.200 0.312 0.000 1.317 133 S CB -1.598 61.993 63.200 0.652 0.000 0.920 133 S HN 0.399 nan 8.310 nan 0.000 0.540 134 P HA 0.088 nan 4.420 nan 0.000 0.241 134 P C -0.336 176.699 177.300 -0.442 0.000 1.191 134 P CA 0.735 63.634 63.100 -0.334 0.000 0.771 134 P CB -0.105 31.318 31.700 -0.463 0.000 0.929 135 Y N -0.421 119.853 120.300 -0.044 0.000 2.334 135 Y HA 0.271 4.824 4.550 0.004 0.000 0.336 135 Y C 1.975 177.817 175.900 -0.096 0.000 0.960 135 Y CA -0.957 57.096 58.100 -0.079 0.000 1.164 135 Y CB 0.242 38.685 38.460 -0.028 0.000 1.155 135 Y HN -0.304 nan 8.280 nan 0.000 0.478 136 T N 1.167 115.731 114.554 0.017 0.000 2.620 136 T HA -0.277 4.075 4.350 0.004 0.000 0.267 136 T C 1.869 176.541 174.700 -0.046 0.000 1.044 136 T CA 2.266 64.334 62.100 -0.053 0.000 1.161 136 T CB -0.003 68.824 68.868 -0.069 0.000 0.862 136 T HN 0.692 nan 8.240 nan 0.000 0.438 137 Q N 1.368 121.155 119.800 -0.021 0.000 2.170 137 Q HA -0.126 4.216 4.340 0.004 0.000 0.203 137 Q C 1.535 177.499 176.000 -0.059 0.000 0.976 137 Q CA 1.385 57.158 55.803 -0.050 0.000 0.858 137 Q CB -0.580 28.129 28.738 -0.048 0.000 0.907 137 Q HN 0.519 nan 8.270 nan 0.000 0.433 138 D N 1.022 121.420 120.400 -0.003 0.000 2.194 138 D HA -0.020 4.623 4.640 0.004 0.000 0.204 138 D C 2.063 178.276 176.300 -0.144 0.000 0.964 138 D CA 0.535 54.524 54.000 -0.019 0.000 0.846 138 D CB -0.092 40.770 40.800 0.103 0.000 0.962 138 D HN 0.288 nan 8.370 nan 0.000 0.490 139 R N 0.664 121.073 120.500 -0.153 0.000 2.075 139 R HA -0.016 4.326 4.340 0.004 0.000 0.232 139 R C 1.964 177.997 176.300 -0.445 0.000 1.126 139 R CA 0.945 56.832 56.100 -0.355 0.000 0.963 139 R CB -0.297 29.901 30.300 -0.170 0.000 0.858 139 R HN 0.293 nan 8.270 nan 0.000 0.435 140 N N 0.537 119.067 118.700 -0.283 0.000 2.120 140 N HA -0.185 4.558 4.740 0.004 0.000 0.188 140 N C 1.631 176.941 175.510 -0.333 0.000 1.024 140 N CA 1.154 54.033 53.050 -0.284 0.000 0.852 140 N CB -0.170 38.212 38.487 -0.175 0.000 1.003 140 N HN 0.182 nan 8.380 nan 0.000 0.424 141 N N 1.044 119.580 118.700 -0.274 0.000 2.142 141 N HA -0.073 4.670 4.740 0.004 0.000 0.186 141 N C 1.602 176.919 175.510 -0.321 0.000 1.023 141 N CA 1.240 54.148 53.050 -0.236 0.000 0.852 141 N CB -0.124 38.272 38.487 -0.152 0.000 0.998 141 N HN 0.206 nan 8.380 nan 0.000 0.424 142 A N 0.783 123.325 122.820 -0.463 0.000 1.908 142 A HA -0.177 4.146 4.320 0.004 0.000 0.218 142 A C 2.252 179.330 177.584 -0.843 0.000 1.181 142 A CA 1.547 53.234 52.037 -0.583 0.000 0.627 142 A CB -0.764 17.616 19.000 -1.033 0.000 0.818 142 A HN 0.420 nan 8.150 nan 0.000 0.445 143 R N 0.122 119.846 120.500 -1.294 0.000 2.081 143 R HA -0.222 4.120 4.340 0.004 0.000 0.235 143 R C 2.467 178.401 176.300 -0.611 0.000 1.131 143 R CA 1.884 57.087 56.100 -1.497 0.000 0.960 143 R CB -0.330 29.327 30.300 -1.072 0.000 0.856 143 R HN 0.853 nan 8.270 nan 0.000 0.436 144 Q N -0.214 119.343 119.800 -0.406 0.000 2.172 144 Q HA -0.100 4.242 4.340 0.004 0.000 0.200 144 Q C 2.021 177.925 176.000 -0.160 0.000 0.964 144 Q CA 1.254 56.919 55.803 -0.230 0.000 0.855 144 Q CB -0.299 28.329 28.738 -0.184 0.000 0.918 144 Q HN 0.386 nan 8.270 nan 0.000 0.444 145 I N 0.920 121.397 120.570 -0.156 0.000 2.208 145 I HA -0.302 3.871 4.170 0.004 0.000 0.245 145 I C 1.981 178.029 176.117 -0.115 0.000 1.097 145 I CA 1.692 62.923 61.300 -0.114 0.000 1.363 145 I CB -0.222 37.724 38.000 -0.090 0.000 1.051 145 I HN 0.312 nan 8.210 nan 0.000 0.413 146 H N 0.234 119.205 119.070 -0.165 0.000 2.333 146 H HA -0.102 4.457 4.556 0.004 0.000 0.302 146 H C 2.156 177.443 175.328 -0.067 0.000 1.075 146 H CA 1.294 57.302 56.048 -0.067 0.000 1.348 146 H CB -0.100 29.665 29.762 0.005 0.000 1.393 146 H HN 0.300 nan 8.280 nan 0.000 0.509 147 E N -0.249 119.951 120.200 0.001 0.000 2.085 147 E HA -0.161 4.192 4.350 0.004 0.000 0.194 147 E C 2.470 179.047 176.600 -0.039 0.000 0.994 147 E CA 0.895 57.279 56.400 -0.028 0.000 0.801 147 E CB -0.294 29.365 29.700 -0.069 0.000 0.743 147 E HN 0.586 nan 8.360 nan 0.000 0.453 148 G N 0.817 109.580 108.800 -0.062 0.000 2.462 148 G HA2 -0.212 3.751 3.960 0.004 0.000 0.220 148 G HA3 -0.212 3.751 3.960 0.004 0.000 0.220 148 G C 1.366 176.225 174.900 -0.068 0.000 1.121 148 G CA 0.790 45.848 45.100 -0.070 0.000 0.758 148 G HN 0.332 nan 8.290 nan 0.000 0.559 149 A N -0.433 122.351 122.820 -0.060 0.000 2.387 149 A HA 0.540 4.863 4.320 0.004 0.000 0.234 149 A C 1.409 178.981 177.584 -0.020 0.000 1.253 149 A CA 0.920 52.924 52.037 -0.055 0.000 0.894 149 A CB 0.001 18.957 19.000 -0.073 0.000 0.963 149 A HN 0.575 nan 8.150 nan 0.000 0.508 150 S N -1.013 114.685 115.700 -0.004 0.000 3.549 150 S HA -0.155 4.318 4.470 0.004 0.000 0.366 150 S C -0.139 174.506 174.600 0.075 0.000 1.012 150 S CA 0.897 59.110 58.200 0.023 0.000 1.141 150 S CB -1.847 61.354 63.200 0.002 0.000 0.910 150 S HN 0.549 nan 8.310 nan 0.000 0.471 151 L N 0.936 122.223 121.223 0.106 0.000 2.298 151 L HA 0.438 4.780 4.340 0.004 0.000 0.284 151 L C -2.222 174.738 176.870 0.150 0.000 1.013 151 L CA -2.427 52.523 54.840 0.184 0.000 0.824 151 L CB 1.463 43.654 42.059 0.220 0.000 1.221 151 L HN -0.088 nan 8.230 nan 0.000 0.418 152 P HA -0.011 nan 4.420 nan 0.000 0.265 152 P C -1.162 175.897 177.300 -0.403 0.000 1.187 152 P CA 0.286 63.260 63.100 -0.210 0.000 0.766 152 P CB 0.307 31.869 31.700 -0.230 0.000 0.820 153 F N 3.812 123.301 119.950 -0.768 0.000 2.579 153 F HA 0.524 5.054 4.527 0.004 0.000 0.325 153 F C -1.603 173.821 175.800 -0.625 0.000 1.162 153 F CA -0.846 56.756 58.000 -0.663 0.000 0.946 153 F CB 0.848 39.596 39.000 -0.419 0.000 1.211 153 F HN 0.057 nan 8.300 nan 0.000 0.447 154 F N 4.417 124.118 119.950 -0.415 0.000 2.403 154 F HA 0.342 4.871 4.527 0.004 0.000 0.355 154 F C 0.027 175.643 175.800 -0.307 0.000 1.119 154 F CA -1.001 56.872 58.000 -0.211 0.000 1.007 154 F CB 1.430 40.360 39.000 -0.116 0.000 1.194 154 F HN 0.427 nan 8.300 nan 0.000 0.443 155 E N 3.001 123.238 120.200 0.062 0.000 2.194 155 E HA 0.487 4.840 4.350 0.004 0.000 0.284 155 E C -1.330 175.382 176.600 0.187 0.000 1.035 155 E CA -0.347 56.135 56.400 0.138 0.000 0.836 155 E CB 1.079 30.931 29.700 0.254 0.000 1.070 155 E HN 0.457 nan 8.360 nan 0.000 0.401 156 V N 6.420 126.453 119.914 0.199 0.000 2.350 156 V HA 0.172 4.294 4.120 0.004 0.000 0.285 156 V C -0.492 175.766 176.094 0.274 0.000 1.014 156 V CA -0.801 61.605 62.300 0.177 0.000 0.831 156 V CB 0.795 32.667 31.823 0.082 0.000 1.000 156 V HN 0.592 nan 8.190 nan 0.000 0.433 157 F N 6.608 126.618 119.950 0.100 0.000 2.434 157 F HA 0.421 4.950 4.527 0.004 0.000 0.358 157 F C 0.195 176.030 175.800 0.059 0.000 1.136 157 F CA -0.898 57.172 58.000 0.117 0.000 1.157 157 F CB 0.856 39.933 39.000 0.128 0.000 1.167 157 F HN 0.266 nan 8.300 nan 0.000 0.539 158 V N 6.404 126.362 119.914 0.073 0.000 2.370 158 V HA 0.074 4.196 4.120 0.004 0.000 0.257 158 V C -0.213 175.613 176.094 -0.447 0.000 1.064 158 V CA -0.226 61.974 62.300 -0.168 0.000 0.975 158 V CB 0.473 32.254 31.823 -0.069 0.000 1.067 158 V HN 0.576 nan 8.190 nan 0.000 0.485 159 D N 4.823 124.816 120.400 -0.678 0.000 2.464 159 D HA 0.598 5.240 4.640 0.004 0.000 0.243 159 D C -0.146 175.905 176.300 -0.414 0.000 1.104 159 D CA -0.076 53.385 54.000 -0.898 0.000 0.883 159 D CB 1.346 41.347 40.800 -1.332 0.000 1.050 159 D HN 0.621 nan 8.370 nan 0.000 0.524 160 A N 3.938 126.583 122.820 -0.291 0.000 2.355 160 A HA 0.769 5.092 4.320 0.004 0.000 0.324 160 A C -2.562 174.915 177.584 -0.178 0.000 1.117 160 A CA -1.561 50.348 52.037 -0.213 0.000 0.785 160 A CB 1.030 19.915 19.000 -0.192 0.000 1.254 160 A HN 0.393 nan 8.150 nan 0.000 0.453 161 P HA 0.101 nan 4.420 nan 0.000 0.269 161 P C 1.035 178.229 177.300 -0.176 0.000 1.209 161 P CA -0.406 62.618 63.100 -0.125 0.000 0.776 161 P CB 0.534 32.144 31.700 -0.149 0.000 0.876 162 L N 3.797 124.982 121.223 -0.062 0.000 2.043 162 L HA -0.241 4.101 4.340 0.004 0.000 0.212 162 L C 2.310 179.073 176.870 -0.178 0.000 1.075 162 L CA 2.266 57.057 54.840 -0.081 0.000 0.752 162 L CB -1.473 40.602 42.059 0.027 0.000 0.891 162 L HN 0.596 nan 8.230 nan 0.000 0.432 163 H N -2.766 116.239 119.070 -0.108 0.000 2.422 163 H HA -0.092 4.467 4.556 0.005 0.000 0.298 163 H C 1.794 177.033 175.328 -0.147 0.000 1.098 163 H CA 1.699 57.672 56.048 -0.125 0.000 1.315 163 H CB -1.027 28.692 29.762 -0.073 0.000 1.382 163 H HN 0.200 nan 8.280 nan 0.000 0.523 164 V N 0.302 119.782 119.914 -0.723 0.000 2.379 164 V HA -0.256 3.867 4.120 0.004 0.000 0.245 164 V C 2.729 178.643 176.094 -0.301 0.000 1.044 164 V CA 1.507 63.519 62.300 -0.480 0.000 1.036 164 V CB -0.630 30.914 31.823 -0.465 0.000 0.664 164 V HN 0.722 nan 8.190 nan 0.000 0.453 165 C N -0.041 119.075 119.300 -0.307 0.000 2.413 165 C HA -0.152 4.310 4.460 0.004 0.000 0.276 165 C C 2.662 177.384 174.990 -0.445 0.000 1.248 165 C CA 0.815 59.677 59.018 -0.261 0.000 1.742 165 C CB -1.058 26.581 27.740 -0.170 0.000 2.017 165 C HN 0.605 nan 8.230 nan 0.000 0.481 166 E N 0.283 120.048 120.200 -0.724 0.000 2.077 166 E HA -0.220 4.132 4.350 0.004 0.000 0.193 166 E C 2.346 178.783 176.600 -0.271 0.000 0.989 166 E CA 1.046 57.015 56.400 -0.719 0.000 0.800 166 E CB -0.290 29.103 29.700 -0.511 0.000 0.746 166 E HN 0.675 nan 8.360 nan 0.000 0.452 167 Q N 0.351 120.035 119.800 -0.193 0.000 2.172 167 Q HA -0.089 4.254 4.340 0.004 0.000 0.200 167 Q C 2.132 178.087 176.000 -0.075 0.000 0.964 167 Q CA 0.892 56.636 55.803 -0.098 0.000 0.855 167 Q CB -0.101 28.597 28.738 -0.066 0.000 0.918 167 Q HN 0.259 nan 8.270 nan 0.000 0.444 168 R N 0.927 121.376 120.500 -0.086 0.000 2.061 168 R HA -0.099 4.243 4.340 0.004 0.000 0.230 168 R C 0.689 176.982 176.300 -0.011 0.000 1.140 168 R CA 0.760 56.833 56.100 -0.046 0.000 0.940 168 R CB -0.360 29.912 30.300 -0.046 0.000 0.839 168 R HN 0.093 nan 8.270 nan 0.000 0.429 169 D N 0.398 120.815 120.400 0.030 0.000 2.781 169 D HA -0.119 4.524 4.640 0.004 0.000 0.221 169 D C 0.873 177.196 176.300 0.038 0.000 1.224 169 D CA 0.542 54.601 54.000 0.098 0.000 0.625 169 D CB -0.327 40.525 40.800 0.087 0.000 0.987 169 D HN 0.143 nan 8.370 nan 0.000 0.402 170 V N -0.387 119.543 119.914 0.027 0.000 2.278 170 V HA -0.299 3.823 4.120 0.004 0.000 0.251 170 V C 2.137 178.225 176.094 -0.009 0.000 1.062 170 V CA 2.078 64.379 62.300 0.002 0.000 1.038 170 V CB -0.484 31.338 31.823 -0.003 0.000 0.646 170 V HN 0.357 nan 8.190 nan 0.000 0.447 171 K N 0.603 120.997 120.400 -0.012 0.000 2.404 171 K HA 0.364 4.686 4.320 0.004 0.000 0.194 171 K C 1.468 178.029 176.600 -0.066 0.000 1.023 171 K CA 0.594 56.858 56.287 -0.037 0.000 1.094 171 K CB 0.328 32.804 32.500 -0.040 0.000 0.841 171 K HN 0.695 nan 8.250 nan 0.000 0.523 172 G N 1.765 110.532 108.800 -0.056 0.000 2.166 172 G HA2 -0.294 3.669 3.960 0.004 0.000 0.260 172 G HA3 -0.294 3.669 3.960 0.004 0.000 0.260 172 G C 0.733 175.534 174.900 -0.164 0.000 0.986 172 G CA 0.362 45.415 45.100 -0.078 0.000 0.683 172 G HN 0.269 nan 8.290 nan 0.000 0.527 173 L N -1.840 119.221 121.223 -0.270 0.000 2.109 173 L HA 0.037 4.380 4.340 0.004 0.000 0.207 173 L C 2.548 178.907 176.870 -0.851 0.000 1.086 173 L CA 1.259 55.729 54.840 -0.616 0.000 0.760 173 L CB -0.420 41.156 42.059 -0.804 0.000 0.910 173 L HN 0.277 nan 8.230 nan 0.000 0.437 174 Y N 0.782 120.766 120.300 -0.527 0.000 2.200 174 Y HA -0.244 4.309 4.550 0.005 0.000 0.290 174 Y C 2.923 178.673 175.900 -0.250 0.000 1.137 174 Y CA 1.858 59.725 58.100 -0.388 0.000 1.163 174 Y CB -0.860 37.500 38.460 -0.166 0.000 0.988 174 Y HN 0.109 nan 8.280 nan 0.000 0.518 175 K N 1.005 121.388 120.400 -0.029 0.000 2.020 175 K HA -0.237 4.086 4.320 0.004 0.000 0.212 175 K C 1.888 178.435 176.600 -0.088 0.000 1.050 175 K CA 2.142 58.403 56.287 -0.044 0.000 0.929 175 K CB -0.961 31.515 32.500 -0.040 0.000 0.714 175 K HN 0.433 nan 8.250 nan 0.000 0.443 176 K N -0.308 120.001 120.400 -0.152 0.000 2.009 176 K HA -0.036 4.286 4.320 0.004 0.000 0.210 176 K C 2.689 179.194 176.600 -0.159 0.000 1.049 176 K CA 1.167 57.360 56.287 -0.155 0.000 0.929 176 K CB -0.458 31.929 32.500 -0.188 0.000 0.714 176 K HN 0.408 nan 8.250 nan 0.000 0.440 177 A N 1.776 124.435 122.820 -0.269 0.000 1.884 177 A HA -0.251 4.071 4.320 0.004 0.000 0.219 177 A C 2.146 179.699 177.584 -0.052 0.000 1.197 177 A CA 1.819 53.747 52.037 -0.183 0.000 0.637 177 A CB -0.626 18.191 19.000 -0.306 0.000 0.827 177 A HN 0.242 nan 8.150 nan 0.000 0.450 178 R N -0.964 119.517 120.500 -0.033 0.000 2.127 178 R HA -0.109 4.234 4.340 0.004 0.000 0.238 178 R C 2.172 178.472 176.300 0.000 0.000 1.134 178 R CA 1.170 57.277 56.100 0.012 0.000 0.975 178 R CB -0.305 30.008 30.300 0.022 0.000 0.865 178 R HN 0.535 nan 8.270 nan 0.000 0.447 179 A N -0.750 122.058 122.820 -0.020 0.000 2.169 179 A HA 0.158 4.480 4.320 0.004 0.000 0.212 179 A C 1.406 178.983 177.584 -0.011 0.000 1.153 179 A CA 0.895 52.922 52.037 -0.016 0.000 0.756 179 A CB -0.010 18.974 19.000 -0.027 0.000 0.813 179 A HN 0.475 nan 8.150 nan 0.000 0.471 180 G N -0.555 108.237 108.800 -0.013 0.000 2.148 180 G HA2 -0.300 3.662 3.960 0.004 0.000 0.254 180 G HA3 -0.300 3.662 3.960 0.004 0.000 0.254 180 G C 0.535 175.429 174.900 -0.010 0.000 0.981 180 G CA 0.725 45.824 45.100 -0.001 0.000 0.670 180 G HN 0.597 nan 8.290 nan 0.000 0.528 181 E N -0.656 119.526 120.200 -0.029 0.000 2.150 181 E HA 0.095 4.448 4.350 0.004 0.000 0.193 181 E C 1.037 177.615 176.600 -0.037 0.000 0.985 181 E CA 0.733 57.113 56.400 -0.033 0.000 0.814 181 E CB 0.228 29.898 29.700 -0.050 0.000 0.752 181 E HN 0.664 nan 8.360 nan 0.000 0.466 182 I N 1.103 121.638 120.570 -0.057 0.000 2.382 182 I HA 0.222 4.395 4.170 0.004 0.000 0.286 182 I C 0.164 176.288 176.117 0.012 0.000 1.002 182 I CA -0.611 60.665 61.300 -0.041 0.000 1.135 182 I CB 1.449 39.381 38.000 -0.114 0.000 1.288 182 I HN -0.118 nan 8.210 nan 0.000 0.448 183 K N 3.757 124.182 120.400 0.042 0.000 2.154 183 K HA 0.596 4.919 4.320 0.004 0.000 0.264 183 K C 0.999 177.656 176.600 0.094 0.000 1.008 183 K CA -0.056 56.271 56.287 0.067 0.000 0.937 183 K CB 0.682 33.219 32.500 0.063 0.000 1.002 183 K HN 1.099 nan 8.250 nan 0.000 0.469 184 G N 0.341 109.203 108.800 0.104 0.000 2.273 184 G HA2 -0.180 3.782 3.960 0.004 0.000 0.280 184 G HA3 -0.180 3.782 3.960 0.004 0.000 0.280 184 G C -0.166 174.778 174.900 0.074 0.000 1.047 184 G CA 0.320 45.483 45.100 0.105 0.000 0.869 184 G HN 1.121 nan 8.290 nan 0.000 0.502 185 F N 2.058 121.971 119.950 -0.062 0.000 2.420 185 F HA 0.531 5.060 4.527 0.004 0.000 0.352 185 F C 1.238 176.993 175.800 -0.074 0.000 1.108 185 F CA -0.115 57.797 58.000 -0.146 0.000 1.162 185 F CB 0.856 39.728 39.000 -0.213 0.000 1.118 185 F HN 0.098 nan 8.300 nan 0.000 0.510 186 T N 5.346 119.469 114.554 -0.718 0.000 2.849 186 T HA 0.303 4.656 4.350 0.004 0.000 0.289 186 T C 1.057 175.706 174.700 -0.085 0.000 1.010 186 T CA 1.373 63.261 62.100 -0.354 0.000 1.161 186 T CB 0.052 68.680 68.868 -0.400 0.000 0.989 186 T HN 1.118 nan 8.240 nan 0.000 0.523 187 G N 2.591 111.453 108.800 0.104 0.000 2.284 187 G HA2 -0.256 3.706 3.960 0.004 0.000 0.247 187 G HA3 -0.256 3.706 3.960 0.004 0.000 0.247 187 G C 0.778 175.822 174.900 0.242 0.000 1.012 187 G CA 0.295 45.522 45.100 0.211 0.000 0.618 187 G HN 0.609 nan 8.290 nan 0.000 0.521 188 I N -0.042 120.686 120.570 0.263 0.000 3.194 188 I HA 0.313 4.486 4.170 0.004 0.000 0.271 188 I C 1.310 177.527 176.117 0.166 0.000 1.150 188 I CA 1.682 63.125 61.300 0.238 0.000 1.440 188 I CB 0.098 38.273 38.000 0.292 0.000 1.276 188 I HN 0.187 nan 8.210 nan 0.000 0.457 189 D N -0.069 120.425 120.400 0.156 0.000 2.712 189 D HA 0.193 4.835 4.640 0.004 0.000 0.300 189 D C -0.360 176.006 176.300 0.111 0.000 1.521 189 D CA 0.211 54.283 54.000 0.120 0.000 0.790 189 D CB 0.700 41.568 40.800 0.113 0.000 1.155 189 D HN -0.010 nan 8.370 nan 0.000 0.456 190 S N -0.671 115.095 115.700 0.110 0.000 2.547 190 S HA 0.316 4.788 4.470 0.004 0.000 0.270 190 S C -1.418 173.267 174.600 0.140 0.000 1.150 190 S CA -0.747 57.526 58.200 0.121 0.000 0.850 190 S CB 1.173 64.425 63.200 0.086 0.000 1.118 190 S HN 0.054 nan 8.310 nan 0.000 0.461 191 E N 1.723 122.045 120.200 0.202 0.000 2.354 191 E HA 0.178 4.531 4.350 0.004 0.000 0.269 191 E C -1.429 175.293 176.600 0.203 0.000 1.036 191 E CA -0.180 56.348 56.400 0.214 0.000 0.876 191 E CB 0.959 30.806 29.700 0.246 0.000 1.009 191 E HN 0.545 nan 8.360 nan 0.000 0.416 192 Y N 1.570 121.915 120.300 0.076 0.000 2.338 192 Y HA 0.168 4.721 4.550 0.004 0.000 0.328 192 Y C -0.740 175.191 175.900 0.053 0.000 0.965 192 Y CA -0.672 57.449 58.100 0.036 0.000 1.208 192 Y CB 1.044 39.527 38.460 0.038 0.000 1.132 192 Y HN 0.409 nan 8.280 nan 0.000 0.469 193 E N 5.871 125.749 120.200 -0.536 0.000 2.052 193 E HA 0.117 4.469 4.350 0.004 0.000 0.283 193 E C -0.667 175.533 176.600 -0.667 0.000 1.071 193 E CA -0.580 55.591 56.400 -0.382 0.000 0.851 193 E CB 0.756 30.351 29.700 -0.175 0.000 1.066 193 E HN 0.445 nan 8.360 nan 0.000 0.396 194 K N 4.597 124.762 120.400 -0.391 0.000 2.447 194 K HA 0.063 4.386 4.320 0.004 0.000 0.281 194 K C -2.252 174.082 176.600 -0.442 0.000 1.031 194 K CA -1.524 54.531 56.287 -0.387 0.000 1.019 194 K CB 0.321 32.766 32.500 -0.090 0.000 0.918 194 K HN 0.121 nan 8.250 nan 0.000 0.476 195 P HA -0.068 nan 4.420 nan 0.000 0.261 195 P C -0.347 176.820 177.300 -0.222 0.000 1.183 195 P CA 0.310 63.174 63.100 -0.395 0.000 0.761 195 P CB 0.629 32.068 31.700 -0.436 0.000 0.785 196 E N 2.310 122.444 120.200 -0.110 0.000 2.364 196 E HA 0.125 4.478 4.350 0.004 0.000 0.196 196 E C 0.712 177.312 176.600 0.001 0.000 0.990 196 E CA 0.377 56.753 56.400 -0.039 0.000 0.886 196 E CB 0.454 30.132 29.700 -0.037 0.000 0.866 196 E HN 0.425 nan 8.360 nan 0.000 0.493 197 A N 2.484 125.306 122.820 0.004 0.000 3.176 197 A HA 0.319 4.642 4.320 0.004 0.000 0.265 197 A C -2.409 175.214 177.584 0.066 0.000 0.936 197 A CA -0.966 51.092 52.037 0.036 0.000 1.033 197 A CB 0.044 19.058 19.000 0.024 0.000 1.158 197 A HN -0.081 nan 8.150 nan 0.000 0.485 198 P HA 0.310 nan 4.420 nan 0.000 0.274 198 P C 0.208 177.589 177.300 0.134 0.000 1.237 198 P CA -0.010 63.172 63.100 0.136 0.000 0.793 198 P CB 1.196 33.013 31.700 0.196 0.000 0.977 199 E N -0.400 119.892 120.200 0.152 0.000 2.204 199 E HA 0.026 4.379 4.350 0.004 0.000 0.194 199 E C 0.326 176.977 176.600 0.085 0.000 0.989 199 E CA 0.937 57.417 56.400 0.133 0.000 0.824 199 E CB -0.183 29.635 29.700 0.197 0.000 0.756 199 E HN 0.258 nan 8.360 nan 0.000 0.477 200 L N -0.944 120.338 121.223 0.098 0.000 2.505 200 L HA 0.396 4.739 4.340 0.004 0.000 0.259 200 L C -1.648 175.285 176.870 0.104 0.000 0.952 200 L CA -0.903 53.975 54.840 0.062 0.000 0.840 200 L CB 2.101 44.165 42.059 0.008 0.000 1.358 200 L HN -0.299 nan 8.230 nan 0.000 0.409 201 V N 5.226 125.184 119.914 0.073 0.000 2.459 201 V HA 0.497 4.619 4.120 0.004 0.000 0.295 201 V C -0.297 175.772 176.094 -0.043 0.000 1.029 201 V CA -0.484 61.846 62.300 0.050 0.000 0.874 201 V CB 1.582 33.445 31.823 0.065 0.000 0.985 201 V HN 0.595 nan 8.190 nan 0.000 0.438 202 L N 5.552 126.713 121.223 -0.104 0.000 2.283 202 L HA 0.473 4.816 4.340 0.004 0.000 0.281 202 L C 0.305 177.063 176.870 -0.187 0.000 1.033 202 L CA -0.658 54.108 54.840 -0.124 0.000 0.848 202 L CB 1.064 43.058 42.059 -0.108 0.000 1.226 202 L HN 0.482 nan 8.230 nan 0.000 0.429 203 K N 2.459 122.770 120.400 -0.150 0.000 2.083 203 K HA 0.069 4.392 4.320 0.004 0.000 0.246 203 K C 1.313 177.835 176.600 -0.131 0.000 1.160 203 K CA -0.054 56.142 56.287 -0.152 0.000 1.060 203 K CB 0.274 32.711 32.500 -0.105 0.000 1.417 203 K HN 0.618 nan 8.250 nan 0.000 0.329 204 T N -2.869 111.595 114.554 -0.151 0.000 3.113 204 T HA -0.103 4.250 4.350 0.004 0.000 0.263 204 T C 1.266 175.898 174.700 -0.112 0.000 1.143 204 T CA 0.599 62.625 62.100 -0.124 0.000 1.090 204 T CB 0.082 68.872 68.868 -0.130 0.000 0.922 204 T HN 0.196 nan 8.240 nan 0.000 0.521 205 D N 2.114 122.442 120.400 -0.120 0.000 2.269 205 D HA -0.035 4.607 4.640 0.004 0.000 0.208 205 D C 1.801 178.055 176.300 -0.078 0.000 0.963 205 D CA 1.093 55.029 54.000 -0.107 0.000 0.864 205 D CB -0.042 40.686 40.800 -0.120 0.000 0.936 205 D HN 0.614 nan 8.370 nan 0.000 0.505 206 S N -2.196 113.460 115.700 -0.072 0.000 2.787 206 S HA 0.287 4.759 4.470 0.004 0.000 0.255 206 S C 0.213 174.782 174.600 -0.052 0.000 1.051 206 S CA -0.720 57.447 58.200 -0.055 0.000 1.124 206 S CB -0.326 62.846 63.200 -0.047 0.000 1.104 206 S HN 0.102 nan 8.310 nan 0.000 0.623 207 C N 3.297 122.561 119.300 -0.061 0.000 2.634 207 C HA 0.744 5.207 4.460 0.004 0.000 0.313 207 C C -0.234 174.722 174.990 -0.057 0.000 1.198 207 C CA -1.053 57.931 59.018 -0.058 0.000 1.605 207 C CB 1.457 29.157 27.740 -0.066 0.000 2.196 207 C HN 0.699 nan 8.230 nan 0.000 0.486 208 D N 0.794 121.165 120.400 -0.049 0.000 2.383 208 D HA 0.162 4.805 4.640 0.004 0.000 0.248 208 D C 1.030 177.299 176.300 -0.052 0.000 1.170 208 D CA -0.608 53.365 54.000 -0.046 0.000 0.977 208 D CB 0.434 41.213 40.800 -0.035 0.000 1.120 208 D HN 0.225 nan 8.370 nan 0.000 0.481 209 V N 0.836 120.721 119.914 -0.049 0.000 2.287 209 V HA -0.308 3.815 4.120 0.004 0.000 0.248 209 V C 1.526 177.587 176.094 -0.055 0.000 1.053 209 V CA 2.166 64.434 62.300 -0.053 0.000 1.027 209 V CB -0.814 30.982 31.823 -0.045 0.000 0.646 209 V HN 0.481 nan 8.190 nan 0.000 0.447 210 N N 0.447 119.124 118.700 -0.039 0.000 2.166 210 N HA -0.149 4.594 4.740 0.004 0.000 0.186 210 N C 1.530 177.003 175.510 -0.063 0.000 1.019 210 N CA 1.807 54.835 53.050 -0.037 0.000 0.856 210 N CB -0.632 37.851 38.487 -0.007 0.000 0.993 210 N HN 0.570 nan 8.380 nan 0.000 0.426 211 D N 0.031 120.396 120.400 -0.058 0.000 2.117 211 D HA -0.061 4.582 4.640 0.004 0.000 0.197 211 D C 1.960 178.207 176.300 -0.089 0.000 0.987 211 D CA 0.649 54.608 54.000 -0.068 0.000 0.829 211 D CB -0.423 40.344 40.800 -0.055 0.000 0.961 211 D HN 0.220 nan 8.370 nan 0.000 0.460 212 C N -0.014 119.232 119.300 -0.089 0.000 2.429 212 C HA -0.073 4.389 4.460 0.004 0.000 0.277 212 C C 2.899 177.812 174.990 -0.128 0.000 1.262 212 C CA 0.157 59.115 59.018 -0.100 0.000 1.733 212 C CB -0.811 26.873 27.740 -0.092 0.000 2.010 212 C HN 0.173 nan 8.230 nan 0.000 0.483 213 V N 0.651 120.480 119.914 -0.142 0.000 2.287 213 V HA -0.269 3.853 4.120 0.004 0.000 0.248 213 V C 2.671 178.582 176.094 -0.304 0.000 1.053 213 V CA 1.859 64.029 62.300 -0.217 0.000 1.027 213 V CB -0.759 30.942 31.823 -0.203 0.000 0.646 213 V HN 0.538 nan 8.190 nan 0.000 0.447 214 Q N -0.227 119.425 119.800 -0.247 0.000 2.135 214 Q HA -0.244 4.099 4.340 0.004 0.000 0.204 214 Q C 2.307 178.187 176.000 -0.200 0.000 0.981 214 Q CA 1.761 57.419 55.803 -0.241 0.000 0.856 214 Q CB -0.377 28.275 28.738 -0.142 0.000 0.902 214 Q HN 0.734 nan 8.270 nan 0.000 0.425 215 Q N -0.337 119.368 119.800 -0.158 0.000 2.119 215 Q HA -0.090 4.253 4.340 0.004 0.000 0.201 215 Q C 2.240 178.145 176.000 -0.157 0.000 0.972 215 Q CA 1.336 57.060 55.803 -0.133 0.000 0.847 215 Q CB 0.029 28.705 28.738 -0.103 0.000 0.903 215 Q HN 0.180 nan 8.270 nan 0.000 0.433 216 V N 0.220 120.026 119.914 -0.180 0.000 2.379 216 V HA -0.197 3.926 4.120 0.004 0.000 0.245 216 V C 2.258 178.211 176.094 -0.236 0.000 1.044 216 V CA 1.239 63.425 62.300 -0.190 0.000 1.036 216 V CB -0.417 31.306 31.823 -0.167 0.000 0.664 216 V HN 0.162 nan 8.190 nan 0.000 0.453 217 V N -0.013 119.722 119.914 -0.298 0.000 2.332 217 V HA -0.264 3.859 4.120 0.004 0.000 0.248 217 V C 2.650 178.613 176.094 -0.218 0.000 1.055 217 V CA 2.176 64.287 62.300 -0.316 0.000 1.038 217 V CB -0.604 30.896 31.823 -0.539 0.000 0.651 217 V HN 0.585 nan 8.190 nan 0.000 0.450 218 E N 0.115 120.199 120.200 -0.192 0.000 2.051 218 E HA -0.237 4.116 4.350 0.004 0.000 0.192 218 E C 2.197 178.704 176.600 -0.155 0.000 0.991 218 E CA 1.558 57.873 56.400 -0.143 0.000 0.799 218 E CB -0.266 29.363 29.700 -0.117 0.000 0.748 218 E HN 0.465 nan 8.360 nan 0.000 0.449 219 L N 1.073 122.182 121.223 -0.191 0.000 1.989 219 L HA -0.185 4.158 4.340 0.004 0.000 0.211 219 L C 2.475 179.135 176.870 -0.350 0.000 1.071 219 L CA 1.592 56.280 54.840 -0.254 0.000 0.749 219 L CB -0.694 41.194 42.059 -0.284 0.000 0.890 219 L HN 0.153 nan 8.230 nan 0.000 0.431 220 L N -1.086 119.928 121.223 -0.348 0.000 2.131 220 L HA -0.237 4.106 4.340 0.004 0.000 0.210 220 L C 2.644 179.407 176.870 -0.178 0.000 1.092 220 L CA 1.264 55.910 54.840 -0.323 0.000 0.759 220 L CB -0.601 41.330 42.059 -0.212 0.000 0.903 220 L HN 0.457 nan 8.230 nan 0.000 0.435 221 Q N -0.131 119.588 119.800 -0.136 0.000 2.079 221 Q HA -0.208 4.135 4.340 0.004 0.000 0.200 221 Q C 2.081 178.042 176.000 -0.065 0.000 0.974 221 Q CA 1.345 57.103 55.803 -0.075 0.000 0.840 221 Q CB -0.061 28.641 28.738 -0.060 0.000 0.898 221 Q HN 0.554 nan 8.270 nan 0.000 0.430 222 E N 0.338 120.484 120.200 -0.090 0.000 2.097 222 E HA -0.171 4.182 4.350 0.004 0.000 0.196 222 E C 1.614 178.187 176.600 -0.045 0.000 1.000 222 E CA 0.758 57.119 56.400 -0.065 0.000 0.804 222 E CB 0.078 29.730 29.700 -0.079 0.000 0.740 222 E HN 0.131 nan 8.360 nan 0.000 0.454 223 R N 0.755 121.202 120.500 -0.089 0.000 2.320 223 R HA -0.002 4.341 4.340 0.004 0.000 0.211 223 R C 0.012 176.345 176.300 0.054 0.000 0.931 223 R CA 0.232 56.326 56.100 -0.009 0.000 1.071 223 R CB -0.177 30.060 30.300 -0.105 0.000 1.025 223 R HN 0.118 nan 8.270 nan 0.000 0.495 224 D N -0.218 120.193 120.400 0.018 0.000 3.012 224 D HA -0.174 4.469 4.640 0.004 0.000 0.222 224 D C 0.829 177.164 176.300 0.058 0.000 1.167 224 D CA 0.471 54.496 54.000 0.042 0.000 0.854 224 D CB -0.584 40.253 40.800 0.063 0.000 1.107 224 D HN 0.130 nan 8.370 nan 0.000 0.421 225 I N -0.641 119.955 120.570 0.044 0.000 2.339 225 I HA -0.016 4.157 4.170 0.004 0.000 0.245 225 I C 1.302 177.437 176.117 0.030 0.000 1.096 225 I CA 0.727 62.063 61.300 0.060 0.000 1.408 225 I CB -0.620 37.442 38.000 0.102 0.000 1.092 225 I HN -0.061 nan 8.210 nan 0.000 0.423 226 V N 3.378 123.294 119.914 0.004 0.000 2.407 226 V HA 0.243 4.366 4.120 0.004 0.000 0.278 226 V C -1.891 174.216 176.094 0.021 0.000 1.037 226 V CA -1.422 60.889 62.300 0.019 0.000 0.900 226 V CB 0.976 32.805 31.823 0.009 0.000 0.983 226 V HN 0.083 nan 8.190 nan 0.000 0.459 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.121 63.100 0.035 0.000 0.800 227 P CB 0.000 31.726 31.700 0.043 0.000 0.726