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 3dae_1_A DATA FIRST_RESID 48 DATA SEQUENCE DGAHIGNYQI VKTLGEGSFG KVKLAYHTTT GQKVALKIIN KKVLAXXXXQ DATA SEQUENCE GRIEREISYL RLLRHPHIIK LYDVIKSKDE IIMVIEYAGN ELFDYIVQRD DATA SEQUENCE KMSEQEARRF FQQIISAVEY CHRHKIVHRD LKPENLLLDE HLNVKIADFX DATA SEQUENCE XXXXXXXXXX XXXXXGSPNY AAPEVISGKL YAGPEVDVWS CGVILYVMLC DATA SEQUENCE RRLPFDDESI PVLFKNISNG VYTLPKFLSP GAAGLIKRML IVNPLNRISI DATA SEQUENCE HEIMQDDWFK VDLPEYLL 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 48 D HA 0.000 nan 4.640 nan 0.000 0.175 48 D C 0.000 176.299 176.300 -0.002 0.000 2.045 48 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 48 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 49 G N -0.266 108.532 108.800 -0.004 0.000 4.213 49 G HA2 0.450 4.402 3.960 -0.013 0.000 0.274 49 G HA3 0.450 4.402 3.960 -0.013 0.000 0.274 49 G C 0.983 175.879 174.900 -0.007 0.000 1.033 49 G CA 0.380 45.467 45.100 -0.023 0.000 0.822 49 G HN 0.909 nan 8.290 nan 0.000 0.432 50 A N 0.907 123.744 122.820 0.028 0.000 2.723 50 A HA -0.149 4.163 4.320 -0.013 0.000 0.305 50 A C 0.497 178.167 177.584 0.144 0.000 1.513 50 A CA 2.313 54.390 52.037 0.067 0.000 0.925 50 A CB -2.378 16.657 19.000 0.058 0.000 0.956 50 A HN 2.231 nan 8.150 nan 0.000 0.508 51 H N -3.341 115.724 119.070 -0.008 0.000 2.877 51 H HA 0.377 4.924 4.556 -0.014 0.000 0.246 51 H C -1.715 173.610 175.328 -0.005 0.000 1.344 51 H CA -0.409 55.628 56.048 -0.019 0.000 1.438 51 H CB 0.073 29.807 29.762 -0.047 0.000 1.827 51 H HN 0.538 nan 8.280 nan 0.000 0.459 52 I N 2.438 123.151 120.570 0.239 0.000 2.673 52 I HA 0.124 4.286 4.170 -0.013 0.000 0.257 52 I C 0.906 177.164 176.117 0.234 0.000 1.625 52 I CA 0.662 62.038 61.300 0.126 0.000 0.873 52 I CB 0.423 38.482 38.000 0.099 0.000 1.534 52 I HN 1.041 nan 8.210 nan 0.000 0.508 53 G N 4.331 113.251 108.800 0.200 0.000 2.334 53 G HA2 -0.312 3.640 3.960 -0.013 0.000 0.279 53 G HA3 -0.312 3.640 3.960 -0.013 0.000 0.279 53 G C 0.763 175.655 174.900 -0.014 0.000 0.918 53 G CA 1.236 46.401 45.100 0.109 0.000 1.314 53 G HN 0.750 nan 8.290 nan 0.000 0.463 54 N N -2.387 116.189 118.700 -0.207 0.000 2.961 54 N HA -0.175 4.557 4.740 -0.013 0.000 0.178 54 N C 0.023 175.029 175.510 -0.841 0.000 1.186 54 N CA 1.795 54.449 53.050 -0.660 0.000 1.024 54 N CB -1.103 36.854 38.487 -0.884 0.000 0.976 54 N HN 0.711 nan 8.380 nan 0.000 0.558 55 Y N 1.552 121.733 120.300 -0.197 0.000 2.335 55 Y HA 0.528 5.070 4.550 -0.013 0.000 0.338 55 Y C 0.444 176.241 175.900 -0.170 0.000 0.977 55 Y CA -0.503 57.483 58.100 -0.190 0.000 1.114 55 Y CB 1.393 39.816 38.460 -0.063 0.000 1.182 55 Y HN -0.127 nan 8.280 nan 0.000 0.463 56 Q N 4.003 123.685 119.800 -0.196 0.000 2.430 56 Q HA 0.406 4.738 4.340 -0.013 0.000 0.245 56 Q C -0.533 175.472 176.000 0.009 0.000 1.021 56 Q CA -0.413 55.298 55.803 -0.152 0.000 0.867 56 Q CB 1.101 29.611 28.738 -0.380 0.000 1.210 56 Q HN 0.626 nan 8.270 nan 0.000 0.487 57 I N 1.995 122.604 120.570 0.065 0.000 2.815 57 I HA -0.160 4.002 4.170 -0.013 0.000 0.291 57 I C 0.857 177.023 176.117 0.081 0.000 1.209 57 I CA 0.208 61.550 61.300 0.069 0.000 1.431 57 I CB 0.487 38.519 38.000 0.053 0.000 1.351 57 I HN 0.482 nan 8.210 nan 0.000 0.585 58 V N 4.455 124.414 119.914 0.074 0.000 2.950 58 V HA 0.148 4.260 4.120 -0.013 0.000 0.231 58 V C -0.263 175.853 176.094 0.037 0.000 1.205 58 V CA 0.826 63.167 62.300 0.068 0.000 1.239 58 V CB 0.295 32.158 31.823 0.066 0.000 1.050 58 V HN 0.973 nan 8.190 nan 0.000 0.498 59 K N -0.765 119.647 120.400 0.021 0.000 2.610 59 K HA 0.365 4.677 4.320 -0.013 0.000 0.278 59 K C -0.707 175.900 176.600 0.013 0.000 0.964 59 K CA -0.204 56.093 56.287 0.017 0.000 0.859 59 K CB 1.216 33.725 32.500 0.015 0.000 1.434 59 K HN -0.042 nan 8.250 nan 0.000 0.410 60 T N 2.334 116.899 114.554 0.018 0.000 2.727 60 T HA 0.239 4.581 4.350 -0.013 0.000 0.295 60 T C 0.867 175.583 174.700 0.026 0.000 0.915 60 T CA -0.585 61.528 62.100 0.022 0.000 1.066 60 T CB -0.187 68.695 68.868 0.024 0.000 0.891 60 T HN 0.588 nan 8.240 nan 0.000 0.516 61 L N 4.520 125.762 121.223 0.032 0.000 2.093 61 L HA 0.275 4.607 4.340 -0.013 0.000 0.208 61 L C 1.620 178.521 176.870 0.051 0.000 1.085 61 L CA 0.940 55.809 54.840 0.048 0.000 0.755 61 L CB -0.453 41.650 42.059 0.074 0.000 0.904 61 L HN 0.806 nan 8.230 nan 0.000 0.435 62 G N -1.516 107.313 108.800 0.049 0.000 2.608 62 G HA2 0.548 4.500 3.960 -0.013 0.000 0.291 62 G HA3 0.548 4.500 3.960 -0.013 0.000 0.291 62 G C -1.819 173.105 174.900 0.040 0.000 1.425 62 G CA -0.354 44.773 45.100 0.045 0.000 0.787 62 G HN -0.061 nan 8.290 nan 0.000 0.484 63 E N -2.063 118.156 120.200 0.032 0.000 2.460 63 E HA 0.730 5.072 4.350 -0.013 0.000 0.277 63 E C -0.039 176.568 176.600 0.011 0.000 1.010 63 E CA -0.077 56.338 56.400 0.024 0.000 0.838 63 E CB 2.507 32.215 29.700 0.014 0.000 1.448 63 E HN 1.352 nan 8.360 nan 0.000 0.462 64 G N -0.362 108.431 108.800 -0.011 0.000 2.336 64 G HA2 0.105 4.057 3.960 -0.013 0.000 0.286 64 G HA3 0.105 4.057 3.960 -0.013 0.000 0.286 64 G C 0.035 174.857 174.900 -0.130 0.000 1.269 64 G CA 0.054 45.117 45.100 -0.062 0.000 0.873 64 G HN 0.446 nan 8.290 nan 0.000 0.494 65 S N -0.117 115.405 115.700 -0.296 0.000 2.502 65 S HA -0.072 4.390 4.470 -0.013 0.000 0.219 65 S C 2.062 176.468 174.600 -0.323 0.000 1.064 65 S CA 2.633 60.565 58.200 -0.446 0.000 1.173 65 S CB -0.716 61.953 63.200 -0.886 0.000 1.118 65 S HN 0.720 nan 8.310 nan 0.000 0.406 66 F N 1.955 121.908 119.950 0.005 0.000 2.270 66 F HA 0.347 4.867 4.527 -0.012 0.000 0.295 66 F C 2.262 178.066 175.800 0.006 0.000 1.087 66 F CA -0.296 57.706 58.000 0.004 0.000 1.365 66 F CB -1.832 37.169 39.000 0.003 0.000 1.056 66 F HN 0.370 nan 8.300 nan 0.000 0.506 67 G N 0.724 109.780 108.800 0.425 0.000 3.725 67 G HA2 -0.480 3.472 3.960 -0.013 0.000 0.331 67 G HA3 -0.480 3.472 3.960 -0.013 0.000 0.331 67 G C 0.313 175.308 174.900 0.158 0.000 0.871 67 G CA 1.462 46.718 45.100 0.260 0.000 0.725 67 G HN 0.701 nan 8.290 nan 0.000 1.346 68 K N -1.675 118.779 120.400 0.090 0.000 5.530 68 K HA -0.027 4.285 4.320 -0.013 0.000 0.493 68 K C -0.820 175.820 176.600 0.066 0.000 1.192 68 K CA 0.799 57.125 56.287 0.065 0.000 1.270 68 K CB -0.985 31.548 32.500 0.055 0.000 1.888 68 K HN 0.789 nan 8.250 nan 0.000 0.326 69 V N 5.903 125.853 119.914 0.060 0.000 2.376 69 V HA 0.366 4.478 4.120 -0.013 0.000 0.287 69 V C 0.207 176.328 176.094 0.046 0.000 1.015 69 V CA -0.566 61.769 62.300 0.060 0.000 0.834 69 V CB 1.539 33.408 31.823 0.076 0.000 1.001 69 V HN 0.603 nan 8.190 nan 0.000 0.428 70 K N 3.611 124.030 120.400 0.033 0.000 2.166 70 K HA 0.736 5.048 4.320 -0.013 0.000 0.245 70 K C -0.855 175.747 176.600 0.003 0.000 0.967 70 K CA -0.885 55.414 56.287 0.019 0.000 0.863 70 K CB 2.401 34.911 32.500 0.017 0.000 1.107 70 K HN 0.457 nan 8.250 nan 0.000 0.436 71 L N 0.655 121.863 121.223 -0.024 0.000 2.344 71 L HA 0.775 5.107 4.340 -0.013 0.000 0.272 71 L C -0.995 175.867 176.870 -0.014 0.000 1.035 71 L CA 0.103 54.891 54.840 -0.086 0.000 0.807 71 L CB 1.625 43.560 42.059 -0.206 0.000 1.237 71 L HN 0.863 nan 8.230 nan 0.000 0.442 72 A N 2.305 125.140 122.820 0.025 0.000 2.467 72 A HA 0.707 5.019 4.320 -0.013 0.000 0.301 72 A C -1.989 175.766 177.584 0.285 0.000 1.126 72 A CA 0.043 52.168 52.037 0.146 0.000 0.632 72 A CB 0.672 19.740 19.000 0.113 0.000 1.331 72 A HN 1.326 nan 8.150 nan 0.000 0.482 73 Y N -1.774 118.619 120.300 0.154 0.000 2.592 73 Y HA 0.715 5.257 4.550 -0.014 0.000 0.334 73 Y C -0.731 175.252 175.900 0.138 0.000 1.136 73 Y CA -0.832 57.368 58.100 0.168 0.000 1.042 73 Y CB 0.499 39.005 38.460 0.076 0.000 1.325 73 Y HN 0.978 nan 8.280 nan 0.000 0.457 74 H N 1.802 120.869 119.070 -0.005 0.000 2.929 74 H HA 0.126 4.674 4.556 -0.013 0.000 0.317 74 H C 1.359 176.484 175.328 -0.338 0.000 1.031 74 H CA 1.711 57.558 56.048 -0.335 0.000 1.466 74 H CB 1.673 31.281 29.762 -0.258 0.000 1.482 74 H HN 0.948 nan 8.280 nan 0.000 0.561 75 T N 1.287 115.412 114.554 -0.715 0.000 2.652 75 T HA -0.232 4.110 4.350 -0.013 0.000 0.267 75 T C 2.131 176.706 174.700 -0.207 0.000 1.039 75 T CA 2.316 64.120 62.100 -0.494 0.000 1.153 75 T CB -0.334 68.233 68.868 -0.502 0.000 0.863 75 T HN 0.760 nan 8.240 nan 0.000 0.428 76 T N -1.183 113.264 114.554 -0.178 0.000 2.976 76 T HA 0.044 4.386 4.350 -0.013 0.000 0.257 76 T C 2.126 176.914 174.700 0.147 0.000 1.051 76 T CA 1.740 63.852 62.100 0.021 0.000 1.141 76 T CB -0.655 68.218 68.868 0.008 0.000 0.881 76 T HN 0.390 nan 8.240 nan 0.000 0.461 77 T N -0.249 114.514 114.554 0.349 0.000 2.978 77 T HA 0.328 4.670 4.350 -0.013 0.000 0.262 77 T C 1.574 176.346 174.700 0.121 0.000 1.063 77 T CA 1.197 63.363 62.100 0.110 0.000 1.140 77 T CB -0.497 68.248 68.868 -0.205 0.000 0.886 77 T HN 0.709 nan 8.240 nan 0.000 0.470 78 G N 1.242 110.186 108.800 0.240 0.000 2.199 78 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.254 78 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.254 78 G C 0.215 175.275 174.900 0.266 0.000 0.982 78 G CA 0.395 45.683 45.100 0.313 0.000 0.632 78 G HN 0.641 nan 8.290 nan 0.000 0.529 79 Q N 1.638 121.545 119.800 0.178 0.000 2.283 79 Q HA 0.406 4.738 4.340 -0.013 0.000 0.301 79 Q C 0.590 176.741 176.000 0.252 0.000 1.063 79 Q CA 0.687 56.577 55.803 0.145 0.000 0.952 79 Q CB 0.260 28.990 28.738 -0.014 0.000 1.166 79 Q HN 0.525 nan 8.270 nan 0.000 0.381 80 K N 1.966 122.515 120.400 0.249 0.000 2.237 80 K HA 0.487 4.799 4.320 -0.013 0.000 0.270 80 K C -0.948 175.848 176.600 0.327 0.000 1.015 80 K CA -0.498 55.948 56.287 0.266 0.000 0.949 80 K CB 1.129 33.776 32.500 0.244 0.000 0.976 80 K HN 0.413 nan 8.250 nan 0.000 0.472 81 V N 0.980 121.046 119.914 0.253 0.000 3.012 81 V HA 0.489 4.601 4.120 -0.013 0.000 0.307 81 V C -1.247 174.932 176.094 0.140 0.000 1.166 81 V CA -0.968 61.488 62.300 0.260 0.000 0.974 81 V CB 2.115 34.073 31.823 0.224 0.000 1.040 81 V HN 0.925 nan 8.190 nan 0.000 0.428 82 A N 4.587 127.518 122.820 0.185 0.000 2.324 82 A HA 0.921 5.233 4.320 -0.013 0.000 0.330 82 A C -1.046 176.569 177.584 0.051 0.000 1.165 82 A CA -0.496 51.613 52.037 0.121 0.000 0.813 82 A CB 0.835 19.960 19.000 0.210 0.000 1.197 82 A HN 0.768 nan 8.150 nan 0.000 0.484 83 L N 2.363 123.595 121.223 0.016 0.000 2.295 83 L HA 0.413 4.745 4.340 -0.013 0.000 0.281 83 L C 0.294 177.173 176.870 0.015 0.000 1.018 83 L CA -0.296 54.535 54.840 -0.015 0.000 0.841 83 L CB 1.271 43.305 42.059 -0.041 0.000 1.218 83 L HN 0.738 nan 8.230 nan 0.000 0.424 84 K N 4.758 125.168 120.400 0.018 0.000 2.262 84 K HA 0.539 4.851 4.320 -0.013 0.000 0.282 84 K C -0.746 175.863 176.600 0.015 0.000 1.066 84 K CA -0.412 55.893 56.287 0.030 0.000 0.901 84 K CB 0.691 33.210 32.500 0.032 0.000 1.089 84 K HN 0.490 nan 8.250 nan 0.000 0.476 85 I N 6.020 126.610 120.570 0.035 0.000 2.437 85 I HA 0.436 4.598 4.170 -0.013 0.000 0.298 85 I C -0.116 176.031 176.117 0.050 0.000 0.984 85 I CA -0.773 60.546 61.300 0.031 0.000 1.214 85 I CB 1.244 39.267 38.000 0.038 0.000 1.365 85 I HN 0.500 nan 8.210 nan 0.000 0.469 86 I N 5.017 125.597 120.570 0.018 0.000 3.004 86 I HA 0.492 4.654 4.170 -0.013 0.000 0.305 86 I C -0.948 175.172 176.117 0.004 0.000 1.312 86 I CA -0.729 60.560 61.300 -0.019 0.000 0.992 86 I CB 2.317 40.227 38.000 -0.150 0.000 1.282 86 I HN 0.731 nan 8.210 nan 0.000 0.449 87 N N 1.948 120.663 118.700 0.024 0.000 3.575 87 N HA 0.249 4.981 4.740 -0.013 0.000 0.343 87 N C 0.020 175.555 175.510 0.042 0.000 1.574 87 N CA -0.815 52.255 53.050 0.033 0.000 0.832 87 N CB 0.670 39.190 38.487 0.055 0.000 2.151 87 N HN 0.415 nan 8.380 nan 0.000 0.552 88 K N 0.793 121.219 120.400 0.043 0.000 2.117 88 K HA -0.239 4.073 4.320 -0.013 0.000 0.215 88 K C 1.531 178.177 176.600 0.078 0.000 1.053 88 K CA 2.178 58.493 56.287 0.047 0.000 0.935 88 K CB -0.424 32.098 32.500 0.037 0.000 0.719 88 K HN 0.468 nan 8.250 nan 0.000 0.460 89 K N 0.644 121.118 120.400 0.123 0.000 2.071 89 K HA -0.215 4.097 4.320 -0.013 0.000 0.217 89 K C 2.082 178.828 176.600 0.243 0.000 1.054 89 K CA 2.106 58.504 56.287 0.184 0.000 0.937 89 K CB -0.907 31.739 32.500 0.244 0.000 0.719 89 K HN 0.017 nan 8.250 nan 0.000 0.454 90 V N 2.591 122.657 119.914 0.252 0.000 2.592 90 V HA -0.265 3.847 4.120 -0.013 0.000 0.262 90 V C 2.307 178.438 176.094 0.062 0.000 1.108 90 V CA 1.567 63.917 62.300 0.084 0.000 1.121 90 V CB -0.872 30.892 31.823 -0.098 0.000 0.689 90 V HN 0.318 nan 8.190 nan 0.000 0.479 91 L N -0.633 120.628 121.223 0.062 0.000 2.103 91 L HA -0.197 4.135 4.340 -0.013 0.000 0.215 91 L C 1.578 178.477 176.870 0.048 0.000 1.080 91 L CA 1.586 56.451 54.840 0.041 0.000 0.764 91 L CB -0.604 41.477 42.059 0.037 0.000 0.890 91 L HN 0.544 nan 8.230 nan 0.000 0.435 98 G N 0.758 109.518 108.800 -0.068 0.000 2.421 98 G HA2 -0.189 3.763 3.960 -0.013 0.000 0.217 98 G HA3 -0.189 3.763 3.960 -0.013 0.000 0.217 98 G C 1.236 176.075 174.900 -0.101 0.000 1.143 98 G CA 0.519 45.575 45.100 -0.074 0.000 0.784 98 G HN 0.027 nan 8.290 nan 0.000 0.541 99 R N -0.479 119.963 120.500 -0.096 0.000 2.236 99 R HA 0.215 4.547 4.340 -0.013 0.000 0.208 99 R C 2.316 178.538 176.300 -0.130 0.000 1.036 99 R CA 0.236 56.269 56.100 -0.112 0.000 1.001 99 R CB -0.115 30.140 30.300 -0.075 0.000 0.896 99 R HN 0.405 nan 8.270 nan 0.000 0.464 100 I N -0.000 120.493 120.570 -0.128 0.000 2.406 100 I HA -0.142 4.020 4.170 -0.013 0.000 0.249 100 I C 1.766 177.810 176.117 -0.121 0.000 1.122 100 I CA 0.962 62.184 61.300 -0.130 0.000 1.431 100 I CB 0.008 37.916 38.000 -0.153 0.000 1.087 100 I HN -0.022 nan 8.210 nan 0.000 0.424 101 E N 0.723 120.852 120.200 -0.119 0.000 2.150 101 E HA -0.195 4.147 4.350 -0.013 0.000 0.193 101 E C 2.160 178.664 176.600 -0.160 0.000 0.985 101 E CA 0.896 57.229 56.400 -0.112 0.000 0.814 101 E CB -0.098 29.547 29.700 -0.091 0.000 0.752 101 E HN 0.211 nan 8.360 nan 0.000 0.466 102 R N 0.515 120.878 120.500 -0.228 0.000 2.070 102 R HA -0.171 4.161 4.340 -0.013 0.000 0.232 102 R C 1.935 177.968 176.300 -0.445 0.000 1.138 102 R CA 1.517 57.355 56.100 -0.437 0.000 0.936 102 R CB -0.054 29.970 30.300 -0.460 0.000 0.839 102 R HN 0.079 nan 8.270 nan 0.000 0.429 103 E N 0.726 120.778 120.200 -0.247 0.000 2.045 103 E HA -0.284 4.058 4.350 -0.013 0.000 0.212 103 E C 2.063 178.612 176.600 -0.085 0.000 1.039 103 E CA 2.011 58.344 56.400 -0.111 0.000 0.860 103 E CB -0.558 29.112 29.700 -0.051 0.000 0.776 103 E HN 0.431 nan 8.360 nan 0.000 0.467 104 I N 1.439 121.962 120.570 -0.079 0.000 2.113 104 I HA -0.359 3.803 4.170 -0.013 0.000 0.242 104 I C 2.696 178.791 176.117 -0.037 0.000 1.064 104 I CA 1.845 63.113 61.300 -0.053 0.000 1.320 104 I CB -0.667 37.302 38.000 -0.051 0.000 1.028 104 I HN 0.121 nan 8.210 nan 0.000 0.406 105 S N 0.427 116.104 115.700 -0.039 0.000 2.359 105 S HA -0.244 4.218 4.470 -0.013 0.000 0.224 105 S C 2.077 176.731 174.600 0.090 0.000 1.035 105 S CA 1.174 59.383 58.200 0.015 0.000 1.018 105 S CB -0.959 62.249 63.200 0.013 0.000 0.876 105 S HN 0.295 nan 8.310 nan 0.000 0.448 106 Y N 2.171 122.382 120.300 -0.148 0.000 2.030 106 Y HA -0.037 4.500 4.550 -0.022 0.000 0.274 106 Y C 2.495 178.197 175.900 -0.329 0.000 1.153 106 Y CA 0.506 58.451 58.100 -0.258 0.000 1.115 106 Y CB -1.200 37.046 38.460 -0.357 0.000 0.969 106 Y HN 0.208 nan 8.280 nan 0.000 0.488 107 L N -0.625 120.511 121.223 -0.144 0.000 2.187 107 L HA -0.254 4.078 4.340 -0.013 0.000 0.213 107 L C 2.571 179.378 176.870 -0.105 0.000 1.100 107 L CA 1.197 55.933 54.840 -0.173 0.000 0.765 107 L CB -0.396 41.601 42.059 -0.104 0.000 0.904 107 L HN 0.192 nan 8.230 nan 0.000 0.437 108 R N -0.614 119.849 120.500 -0.063 0.000 2.090 108 R HA -0.136 4.196 4.340 -0.013 0.000 0.228 108 R C 2.079 178.353 176.300 -0.043 0.000 1.110 108 R CA 1.007 57.083 56.100 -0.039 0.000 0.973 108 R CB -0.293 29.997 30.300 -0.015 0.000 0.869 108 R HN 0.208 nan 8.270 nan 0.000 0.440 109 L N 0.832 122.020 121.223 -0.058 0.000 2.313 109 L HA 0.073 4.405 4.340 -0.013 0.000 0.214 109 L C 0.258 177.052 176.870 -0.126 0.000 1.119 109 L CA 1.327 56.117 54.840 -0.084 0.000 0.809 109 L CB 0.109 42.116 42.059 -0.087 0.000 0.933 109 L HN -0.030 nan 8.230 nan 0.000 0.449 110 L N 1.989 123.158 121.223 -0.089 0.000 2.283 110 L HA 0.429 4.761 4.340 -0.013 0.000 0.281 110 L C -0.409 176.450 176.870 -0.018 0.000 1.033 110 L CA -0.450 54.408 54.840 0.030 0.000 0.848 110 L CB 0.616 42.672 42.059 -0.005 0.000 1.226 110 L HN -0.093 nan 8.230 nan 0.000 0.429 111 R N 3.046 123.524 120.500 -0.036 0.000 2.287 111 R HA 0.441 4.773 4.340 -0.013 0.000 0.316 111 R C -0.913 175.227 176.300 -0.266 0.000 1.050 111 R CA -0.424 55.612 56.100 -0.106 0.000 0.983 111 R CB 0.704 30.975 30.300 -0.049 0.000 1.140 111 R HN 0.513 nan 8.270 nan 0.000 0.528 112 H N 2.680 121.541 119.070 -0.349 0.000 2.930 112 H HA 0.306 4.854 4.556 -0.014 0.000 0.371 112 H C -2.012 173.185 175.328 -0.220 0.000 1.169 112 H CA -1.811 54.000 56.048 -0.394 0.000 1.157 112 H CB 2.937 32.392 29.762 -0.511 0.000 1.789 112 H HN 0.054 nan 8.280 nan 0.000 0.547 113 P HA -0.037 nan 4.420 nan 0.000 0.225 113 P C 0.273 177.341 177.300 -0.386 0.000 1.148 113 P CA 1.213 64.131 63.100 -0.303 0.000 0.779 113 P CB 0.262 31.742 31.700 -0.366 0.000 0.780 114 H N -1.478 117.824 119.070 0.387 0.000 2.492 114 H HA 0.382 4.930 4.556 -0.014 0.000 0.264 114 H C 0.251 175.634 175.328 0.091 0.000 1.150 114 H CA -0.274 55.901 56.048 0.213 0.000 0.962 114 H CB 0.491 30.372 29.762 0.198 0.000 1.766 114 H HN 0.181 nan 8.280 nan 0.000 0.589 115 I N 1.071 121.730 120.570 0.148 0.000 2.582 115 I HA 0.161 4.323 4.170 -0.013 0.000 0.292 115 I C 0.007 176.181 176.117 0.095 0.000 1.066 115 I CA -1.216 60.167 61.300 0.138 0.000 1.053 115 I CB 2.725 40.825 38.000 0.167 0.000 1.241 115 I HN -0.123 nan 8.210 nan 0.000 0.421 116 I N 5.949 126.590 120.570 0.119 0.000 2.826 116 I HA -0.082 4.080 4.170 -0.013 0.000 0.295 116 I C 0.412 176.514 176.117 -0.025 0.000 1.213 116 I CA 0.761 62.096 61.300 0.057 0.000 1.436 116 I CB 0.027 38.083 38.000 0.092 0.000 1.348 116 I HN 0.436 nan 8.210 nan 0.000 0.570 117 K N 6.754 127.065 120.400 -0.149 0.000 2.205 117 K HA 0.328 4.640 4.320 -0.013 0.000 0.279 117 K C -0.870 175.464 176.600 -0.445 0.000 1.027 117 K CA -0.829 55.249 56.287 -0.348 0.000 0.932 117 K CB 1.055 33.201 32.500 -0.589 0.000 1.032 117 K HN 0.360 nan 8.250 nan 0.000 0.466 118 L N 4.294 125.320 121.223 -0.329 0.000 2.264 118 L HA 0.192 4.524 4.340 -0.013 0.000 0.287 118 L C -0.302 176.456 176.870 -0.187 0.000 1.039 118 L CA 0.101 54.815 54.840 -0.211 0.000 0.829 118 L CB 0.250 42.252 42.059 -0.096 0.000 1.211 118 L HN 0.586 nan 8.230 nan 0.000 0.427 119 Y N 1.602 121.932 120.300 0.049 0.000 2.365 119 Y HA 0.245 4.788 4.550 -0.012 0.000 0.293 119 Y C 0.637 176.584 175.900 0.077 0.000 1.119 119 Y CA 0.126 58.272 58.100 0.077 0.000 1.203 119 Y CB 0.298 38.840 38.460 0.137 0.000 1.026 119 Y HN 0.563 nan 8.280 nan 0.000 0.549 120 D N -1.776 118.733 120.400 0.180 0.000 2.745 120 D HA 0.319 4.951 4.640 -0.013 0.000 0.221 120 D C -1.737 174.595 176.300 0.053 0.000 1.237 120 D CA -0.252 53.822 54.000 0.122 0.000 0.781 120 D CB 2.190 43.084 40.800 0.157 0.000 1.575 120 D HN -0.318 nan 8.370 nan 0.000 0.482 121 V N 3.615 123.551 119.914 0.037 0.000 2.409 121 V HA 0.523 4.635 4.120 -0.013 0.000 0.291 121 V C 0.134 176.238 176.094 0.016 0.000 1.020 121 V CA -0.568 61.739 62.300 0.012 0.000 0.848 121 V CB 1.582 33.405 31.823 0.000 0.000 0.990 121 V HN 0.441 nan 8.190 nan 0.000 0.430 122 I N 5.692 126.267 120.570 0.007 0.000 2.359 122 I HA 0.410 4.572 4.170 -0.013 0.000 0.284 122 I C 0.134 176.252 176.117 0.001 0.000 1.018 122 I CA -0.297 61.010 61.300 0.011 0.000 1.173 122 I CB 0.976 38.984 38.000 0.013 0.000 1.326 122 I HN 0.505 nan 8.210 nan 0.000 0.462 123 K N 4.551 124.952 120.400 0.002 0.000 2.118 123 K HA 0.704 5.016 4.320 -0.013 0.000 0.254 123 K C -0.152 176.447 176.600 -0.002 0.000 0.961 123 K CA -0.565 55.719 56.287 -0.004 0.000 0.876 123 K CB 2.150 34.646 32.500 -0.007 0.000 1.077 123 K HN 0.677 nan 8.250 nan 0.000 0.440 124 S N -0.293 115.405 115.700 -0.004 0.000 2.998 124 S HA 0.229 4.691 4.470 -0.013 0.000 0.321 124 S C 0.252 174.850 174.600 -0.004 0.000 1.171 124 S CA -0.855 57.344 58.200 -0.002 0.000 0.882 124 S CB 0.768 63.967 63.200 -0.001 0.000 1.301 124 S HN 0.696 nan 8.310 nan 0.000 0.629 125 K N -0.217 120.181 120.400 -0.002 0.000 2.444 125 K HA 0.263 4.574 4.320 -0.013 0.000 0.193 125 K C -0.186 176.414 176.600 -0.000 0.000 1.024 125 K CA 0.586 56.872 56.287 -0.002 0.000 1.077 125 K CB -0.075 32.425 32.500 -0.000 0.000 0.833 125 K HN 0.415 nan 8.250 nan 0.000 0.517 126 D N 1.014 121.415 120.400 0.001 0.000 3.239 126 D HA 0.035 4.667 4.640 -0.013 0.000 0.265 126 D C -0.171 176.131 176.300 0.003 0.000 1.442 126 D CA 0.173 54.176 54.000 0.005 0.000 1.178 126 D CB 0.035 40.840 40.800 0.008 0.000 1.198 126 D HN 0.160 nan 8.370 nan 0.000 0.366 127 E N 0.826 121.027 120.200 0.001 0.000 2.313 127 E HA 0.412 4.754 4.350 -0.013 0.000 0.276 127 E C -0.265 176.329 176.600 -0.011 0.000 1.031 127 E CA -0.125 56.275 56.400 -0.001 0.000 0.857 127 E CB 1.835 31.536 29.700 0.002 0.000 1.040 127 E HN 0.125 nan 8.360 nan 0.000 0.408 128 I N 4.660 125.217 120.570 -0.022 0.000 2.354 128 I HA 0.291 4.453 4.170 -0.013 0.000 0.286 128 I C -0.318 175.782 176.117 -0.027 0.000 1.007 128 I CA -0.404 60.878 61.300 -0.030 0.000 1.167 128 I CB 0.746 38.715 38.000 -0.051 0.000 1.320 128 I HN 0.300 nan 8.210 nan 0.000 0.458 129 I N 6.747 127.305 120.570 -0.020 0.000 2.321 129 I HA 0.383 4.545 4.170 -0.013 0.000 0.291 129 I C -0.118 175.984 176.117 -0.026 0.000 0.998 129 I CA -0.373 60.914 61.300 -0.021 0.000 1.227 129 I CB 1.256 39.243 38.000 -0.021 0.000 1.368 129 I HN 0.446 nan 8.210 nan 0.000 0.466 130 M N 6.142 125.727 119.600 -0.025 0.000 2.300 130 M HA 0.379 4.851 4.480 -0.013 0.000 0.348 130 M C -0.611 175.671 176.300 -0.030 0.000 1.151 130 M CA -0.765 54.522 55.300 -0.021 0.000 1.046 130 M CB 2.105 34.697 32.600 -0.013 0.000 1.647 130 M HN 0.241 nan 8.290 nan 0.000 0.451 131 V N 5.507 125.404 119.914 -0.028 0.000 2.259 131 V HA 0.377 4.489 4.120 -0.013 0.000 0.267 131 V C 0.077 176.212 176.094 0.068 0.000 1.051 131 V CA -0.291 61.983 62.300 -0.043 0.000 0.830 131 V CB -0.317 31.441 31.823 -0.108 0.000 1.080 131 V HN 0.702 nan 8.190 nan 0.000 0.467 132 I N 2.274 122.888 120.570 0.074 0.000 2.664 132 I HA 0.396 4.558 4.170 -0.013 0.000 0.308 132 I C 0.704 176.930 176.117 0.182 0.000 0.984 132 I CA -0.645 60.697 61.300 0.070 0.000 1.213 132 I CB 1.355 39.396 38.000 0.069 0.000 1.379 132 I HN 0.532 nan 8.210 nan 0.000 0.501 133 E N 2.995 123.243 120.200 0.081 0.000 2.360 133 E HA 0.007 4.349 4.350 -0.013 0.000 0.269 133 E C -1.501 175.257 176.600 0.263 0.000 1.022 133 E CA -0.331 56.217 56.400 0.245 0.000 0.887 133 E CB 0.706 30.441 29.700 0.058 0.000 0.990 133 E HN 0.420 nan 8.360 nan 0.000 0.426 134 Y N 3.135 123.547 120.300 0.187 0.000 2.304 134 Y HA 0.460 5.002 4.550 -0.013 0.000 0.328 134 Y C -0.736 175.232 175.900 0.114 0.000 1.123 134 Y CA -0.462 57.718 58.100 0.134 0.000 1.218 134 Y CB 1.255 39.794 38.460 0.133 0.000 1.207 134 Y HN 0.544 nan 8.280 nan 0.000 0.495 135 A N 3.653 126.145 122.820 -0.547 0.000 2.375 135 A HA 0.537 4.849 4.320 -0.013 0.000 0.295 135 A C 0.467 177.564 177.584 -0.812 0.000 1.066 135 A CA -0.172 51.583 52.037 -0.471 0.000 0.722 135 A CB 0.713 19.605 19.000 -0.181 0.000 1.206 135 A HN 1.061 nan 8.150 nan 0.000 0.435 136 G N 1.405 109.830 108.800 -0.625 0.000 3.141 136 G HA2 0.240 4.192 3.960 -0.013 0.000 0.218 136 G HA3 0.240 4.192 3.960 -0.013 0.000 0.218 136 G C 0.138 174.962 174.900 -0.126 0.000 1.170 136 G CA -0.043 44.803 45.100 -0.424 0.000 0.769 136 G HN 0.647 nan 8.290 nan 0.000 0.546 137 N N -0.059 118.573 118.700 -0.112 0.000 2.525 137 N HA 0.290 5.022 4.740 -0.013 0.000 0.270 137 N C -1.235 174.267 175.510 -0.014 0.000 1.321 137 N CA -0.539 52.502 53.050 -0.015 0.000 0.797 137 N CB 1.877 40.382 38.487 0.030 0.000 1.529 137 N HN 0.145 nan 8.380 nan 0.000 0.491 138 E N 0.362 120.587 120.200 0.043 0.000 2.232 138 E HA 0.246 4.588 4.350 -0.013 0.000 0.264 138 E C 0.654 177.289 176.600 0.059 0.000 0.973 138 E CA -0.743 55.686 56.400 0.048 0.000 0.849 138 E CB 1.983 31.739 29.700 0.094 0.000 1.198 138 E HN 0.278 nan 8.360 nan 0.000 0.407 139 L N 1.486 122.704 121.223 -0.009 0.000 2.141 139 L HA -0.074 4.258 4.340 -0.013 0.000 0.209 139 L C 1.776 178.664 176.870 0.029 0.000 1.094 139 L CA 1.433 56.215 54.840 -0.097 0.000 0.763 139 L CB -0.517 41.406 42.059 -0.227 0.000 0.908 139 L HN 0.722 nan 8.230 nan 0.000 0.437 140 F N 0.801 120.718 119.950 -0.057 0.000 2.045 140 F HA -0.382 4.137 4.527 -0.014 0.000 0.297 140 F C 2.193 178.006 175.800 0.021 0.000 1.114 140 F CA 2.450 60.444 58.000 -0.010 0.000 1.207 140 F CB -0.428 38.568 39.000 -0.008 0.000 0.964 140 F HN 0.247 nan 8.300 nan 0.000 0.486 141 D N -1.039 119.487 120.400 0.210 0.000 2.117 141 D HA -0.251 4.381 4.640 -0.013 0.000 0.197 141 D C 2.022 178.329 176.300 0.011 0.000 0.987 141 D CA 1.696 55.756 54.000 0.100 0.000 0.829 141 D CB -0.907 39.998 40.800 0.175 0.000 0.961 141 D HN 0.472 nan 8.370 nan 0.000 0.460 142 Y N 1.199 121.462 120.300 -0.061 0.000 2.224 142 Y HA -0.129 4.413 4.550 -0.013 0.000 0.289 142 Y C 2.228 178.078 175.900 -0.083 0.000 1.146 142 Y CA 1.035 59.099 58.100 -0.059 0.000 1.182 142 Y CB -0.193 38.219 38.460 -0.079 0.000 0.983 142 Y HN -0.096 nan 8.280 nan 0.000 0.524 143 I N -1.640 118.906 120.570 -0.040 0.000 2.193 143 I HA -0.275 3.887 4.170 -0.013 0.000 0.240 143 I C 2.210 178.214 176.117 -0.188 0.000 1.084 143 I CA 1.044 62.282 61.300 -0.103 0.000 1.365 143 I CB -0.476 37.463 38.000 -0.101 0.000 1.064 143 I HN 0.006 nan 8.210 nan 0.000 0.410 144 V N 0.342 120.090 119.914 -0.275 0.000 2.261 144 V HA -0.318 3.794 4.120 -0.013 0.000 0.246 144 V C 2.285 178.272 176.094 -0.178 0.000 1.047 144 V CA 1.942 64.084 62.300 -0.263 0.000 1.015 144 V CB -0.618 30.984 31.823 -0.368 0.000 0.642 144 V HN 0.467 nan 8.190 nan 0.000 0.446 145 Q N -0.914 118.782 119.800 -0.174 0.000 2.311 145 Q HA 0.033 4.365 4.340 -0.013 0.000 0.203 145 Q C 0.955 176.858 176.000 -0.162 0.000 0.954 145 Q CA 0.563 56.284 55.803 -0.136 0.000 0.885 145 Q CB 0.194 28.869 28.738 -0.106 0.000 0.963 145 Q HN 0.580 nan 8.270 nan 0.000 0.471 146 R N 0.937 121.300 120.500 -0.229 0.000 2.674 146 R HA 0.141 4.473 4.340 -0.013 0.000 0.266 146 R C -0.324 175.887 176.300 -0.149 0.000 1.016 146 R CA -0.627 55.347 56.100 -0.210 0.000 1.062 146 R CB 0.834 30.942 30.300 -0.320 0.000 1.142 146 R HN 0.078 nan 8.270 nan 0.000 0.517 147 D N 0.808 121.141 120.400 -0.111 0.000 2.301 147 D HA 0.020 4.652 4.640 -0.013 0.000 0.287 147 D C -0.283 175.971 176.300 -0.075 0.000 1.179 147 D CA -0.320 53.627 54.000 -0.088 0.000 1.060 147 D CB 0.067 40.821 40.800 -0.077 0.000 1.135 147 D HN 0.127 nan 8.370 nan 0.000 0.531 148 K N -0.548 119.811 120.400 -0.067 0.000 2.401 148 K HA 0.205 4.517 4.320 -0.013 0.000 0.278 148 K C -0.190 176.401 176.600 -0.015 0.000 1.018 148 K CA -0.119 56.140 56.287 -0.047 0.000 0.981 148 K CB 0.222 32.669 32.500 -0.089 0.000 0.933 148 K HN 0.491 nan 8.250 nan 0.000 0.477 149 M N 1.213 120.834 119.600 0.034 0.000 2.472 149 M HA 0.311 4.783 4.480 -0.013 0.000 0.331 149 M C -0.029 176.322 176.300 0.085 0.000 1.170 149 M CA -0.749 54.600 55.300 0.082 0.000 1.009 149 M CB 1.727 34.434 32.600 0.177 0.000 1.672 149 M HN 0.438 nan 8.290 nan 0.000 0.453 150 S N 0.221 115.967 115.700 0.075 0.000 2.560 150 S HA 0.035 4.497 4.470 -0.013 0.000 0.284 150 S C 0.851 175.509 174.600 0.098 0.000 1.327 150 S CA 0.161 58.402 58.200 0.068 0.000 1.055 150 S CB 0.841 64.065 63.200 0.041 0.000 0.868 150 S HN 1.026 nan 8.310 nan 0.000 0.506 151 E N 2.258 122.532 120.200 0.123 0.000 2.149 151 E HA -0.372 3.970 4.350 -0.013 0.000 0.215 151 E C 1.980 178.637 176.600 0.094 0.000 1.055 151 E CA 2.420 58.932 56.400 0.186 0.000 0.870 151 E CB -0.341 29.490 29.700 0.218 0.000 0.764 151 E HN 0.877 nan 8.360 nan 0.000 0.463 152 Q N -0.248 119.558 119.800 0.010 0.000 2.112 152 Q HA -0.240 4.092 4.340 -0.013 0.000 0.206 152 Q C 2.305 178.259 176.000 -0.078 0.000 0.987 152 Q CA 1.767 57.525 55.803 -0.074 0.000 0.858 152 Q CB -0.152 28.546 28.738 -0.067 0.000 0.905 152 Q HN 0.443 nan 8.270 nan 0.000 0.420 153 E N -0.294 119.895 120.200 -0.019 0.000 2.072 153 E HA -0.159 4.183 4.350 -0.013 0.000 0.191 153 E C 1.844 178.465 176.600 0.034 0.000 0.985 153 E CA 0.872 57.251 56.400 -0.035 0.000 0.801 153 E CB 0.008 29.756 29.700 0.081 0.000 0.750 153 E HN 0.333 nan 8.360 nan 0.000 0.452 154 A N 1.028 123.947 122.820 0.165 0.000 1.968 154 A HA -0.123 4.189 4.320 -0.013 0.000 0.217 154 A C 2.036 179.774 177.584 0.257 0.000 1.169 154 A CA 0.986 53.191 52.037 0.280 0.000 0.638 154 A CB -0.318 18.829 19.000 0.244 0.000 0.812 154 A HN 0.076 nan 8.150 nan 0.000 0.446 155 R N -0.314 120.251 120.500 0.108 0.000 2.120 155 R HA -0.123 4.209 4.340 -0.013 0.000 0.234 155 R C 2.390 178.653 176.300 -0.061 0.000 1.123 155 R CA 1.478 57.548 56.100 -0.050 0.000 0.975 155 R CB -0.266 29.704 30.300 -0.550 0.000 0.866 155 R HN 0.537 nan 8.270 nan 0.000 0.446 156 R N -0.477 119.945 120.500 -0.131 0.000 2.066 156 R HA -0.140 4.192 4.340 -0.013 0.000 0.232 156 R C 1.827 178.034 176.300 -0.154 0.000 1.131 156 R CA 1.639 57.606 56.100 -0.220 0.000 0.955 156 R CB -0.253 29.836 30.300 -0.352 0.000 0.851 156 R HN 0.183 nan 8.270 nan 0.000 0.432 157 F N -0.117 119.841 119.950 0.014 0.000 2.146 157 F HA -0.112 4.406 4.527 -0.014 0.000 0.298 157 F C 2.080 177.922 175.800 0.069 0.000 1.096 157 F CA 0.768 58.773 58.000 0.009 0.000 1.275 157 F CB -0.811 38.213 39.000 0.039 0.000 1.008 157 F HN 0.008 nan 8.300 nan 0.000 0.480 158 F N 1.350 121.417 119.950 0.196 0.000 2.026 158 F HA -0.260 4.260 4.527 -0.012 0.000 0.296 158 F C 2.499 178.401 175.800 0.171 0.000 1.133 158 F CA 1.863 59.979 58.000 0.192 0.000 1.188 158 F CB -1.074 38.097 39.000 0.284 0.000 0.968 158 F HN -0.027 nan 8.300 nan 0.000 0.476 159 Q N -0.330 119.525 119.800 0.092 0.000 2.156 159 Q HA -0.337 3.995 4.340 -0.013 0.000 0.211 159 Q C 2.186 178.110 176.000 -0.126 0.000 0.995 159 Q CA 2.485 58.221 55.803 -0.111 0.000 0.877 159 Q CB -0.402 28.122 28.738 -0.357 0.000 0.920 159 Q HN 0.633 nan 8.270 nan 0.000 0.416 160 Q N -0.172 119.519 119.800 -0.182 0.000 2.083 160 Q HA -0.108 4.224 4.340 -0.013 0.000 0.198 160 Q C 2.108 177.968 176.000 -0.234 0.000 0.969 160 Q CA 0.985 56.560 55.803 -0.380 0.000 0.838 160 Q CB -0.020 28.347 28.738 -0.617 0.000 0.900 160 Q HN 0.429 nan 8.270 nan 0.000 0.436 161 I N 0.675 121.154 120.570 -0.151 0.000 2.090 161 I HA -0.288 3.874 4.170 -0.013 0.000 0.236 161 I C 2.194 178.187 176.117 -0.207 0.000 1.064 161 I CA 0.895 62.105 61.300 -0.150 0.000 1.324 161 I CB -0.341 37.595 38.000 -0.108 0.000 1.044 161 I HN 0.206 nan 8.210 nan 0.000 0.399 162 I N 0.267 120.655 120.570 -0.303 0.000 2.185 162 I HA -0.361 3.801 4.170 -0.013 0.000 0.246 162 I C 2.747 178.766 176.117 -0.163 0.000 1.088 162 I CA 1.582 62.702 61.300 -0.301 0.000 1.347 162 I CB -1.257 36.500 38.000 -0.404 0.000 1.041 162 I HN 0.282 nan 8.210 nan 0.000 0.415 163 S N 0.449 116.108 115.700 -0.069 0.000 2.377 163 S HA -0.264 4.198 4.470 -0.013 0.000 0.224 163 S C 2.253 176.800 174.600 -0.089 0.000 1.042 163 S CA 2.113 60.330 58.200 0.028 0.000 1.086 163 S CB -0.374 62.897 63.200 0.119 0.000 0.995 163 S HN 0.542 nan 8.310 nan 0.000 0.428 164 A N 0.774 123.423 122.820 -0.286 0.000 1.896 164 A HA -0.152 4.160 4.320 -0.013 0.000 0.220 164 A C 2.348 179.792 177.584 -0.232 0.000 1.206 164 A CA 2.364 54.077 52.037 -0.539 0.000 0.647 164 A CB -1.345 17.486 19.000 -0.282 0.000 0.828 164 A HN 0.481 nan 8.150 nan 0.000 0.455 165 V N 0.263 120.054 119.914 -0.205 0.000 2.287 165 V HA -0.262 3.850 4.120 -0.013 0.000 0.248 165 V C 2.631 178.501 176.094 -0.372 0.000 1.053 165 V CA 2.233 64.375 62.300 -0.263 0.000 1.027 165 V CB -0.782 30.849 31.823 -0.319 0.000 0.646 165 V HN 0.728 nan 8.190 nan 0.000 0.447 166 E N -0.505 119.546 120.200 -0.249 0.000 2.160 166 E HA -0.272 4.070 4.350 -0.013 0.000 0.195 166 E C 2.138 178.754 176.600 0.027 0.000 0.991 166 E CA 1.703 58.019 56.400 -0.140 0.000 0.810 166 E CB -0.200 29.480 29.700 -0.033 0.000 0.742 166 E HN 0.737 nan 8.360 nan 0.000 0.466 167 Y N 0.623 120.907 120.300 -0.028 0.000 2.163 167 Y HA -0.255 4.292 4.550 -0.005 0.000 0.288 167 Y C 2.669 178.671 175.900 0.170 0.000 1.136 167 Y CA 1.956 60.123 58.100 0.113 0.000 1.147 167 Y CB -0.480 38.052 38.460 0.120 0.000 0.987 167 Y HN 0.135 nan 8.280 nan 0.000 0.509 168 C N 0.021 119.447 119.300 0.211 0.000 2.398 168 C HA -0.254 4.198 4.460 -0.013 0.000 0.276 168 C C 2.573 177.685 174.990 0.203 0.000 1.222 168 C CA 1.791 60.933 59.018 0.207 0.000 1.746 168 C CB -1.599 26.314 27.740 0.289 0.000 2.039 168 C HN 0.645 nan 8.230 nan 0.000 0.470 169 H N -0.441 118.648 119.070 0.031 0.000 2.357 169 H HA -0.137 4.414 4.556 -0.007 0.000 0.301 169 H C 2.587 177.885 175.328 -0.050 0.000 1.082 169 H CA 1.195 57.244 56.048 0.002 0.000 1.342 169 H CB -0.153 29.616 29.762 0.012 0.000 1.389 169 H HN 0.411 nan 8.280 nan 0.000 0.511 170 R N 0.640 121.167 120.500 0.047 0.000 2.103 170 R HA -0.141 4.191 4.340 -0.013 0.000 0.242 170 R C 1.149 177.267 176.300 -0.303 0.000 1.142 170 R CA 1.358 57.371 56.100 -0.145 0.000 0.960 170 R CB -0.066 30.104 30.300 -0.218 0.000 0.858 170 R HN 0.509 nan 8.270 nan 0.000 0.439 171 H N 0.544 119.498 119.070 -0.193 0.000 2.592 171 H HA 0.089 4.636 4.556 -0.014 0.000 0.291 171 H C 0.169 175.425 175.328 -0.121 0.000 1.052 171 H CA 0.227 56.166 56.048 -0.182 0.000 1.175 171 H CB 0.548 30.155 29.762 -0.258 0.000 1.378 171 H HN 0.108 nan 8.280 nan 0.000 0.576 172 K N 0.148 120.537 120.400 -0.018 0.000 3.209 172 K HA -0.189 4.123 4.320 -0.013 0.000 0.289 172 K C 0.264 176.851 176.600 -0.021 0.000 1.191 172 K CA 0.506 56.783 56.287 -0.017 0.000 0.851 172 K CB -1.996 30.497 32.500 -0.012 0.000 1.242 172 K HN 0.538 nan 8.250 nan 0.000 0.480 173 I N -1.139 119.409 120.570 -0.036 0.000 2.382 173 I HA 0.303 4.465 4.170 -0.013 0.000 0.286 173 I C -0.245 175.923 176.117 0.084 0.000 1.002 173 I CA -0.918 60.329 61.300 -0.088 0.000 1.135 173 I CB 1.466 39.144 38.000 -0.537 0.000 1.288 173 I HN -0.188 nan 8.210 nan 0.000 0.448 174 V N 7.511 127.470 119.914 0.075 0.000 2.465 174 V HA 0.121 4.233 4.120 -0.013 0.000 0.279 174 V C 1.008 177.214 176.094 0.187 0.000 1.045 174 V CA -0.117 62.248 62.300 0.107 0.000 0.938 174 V CB 1.159 32.957 31.823 -0.042 0.000 0.986 174 V HN 0.869 nan 8.190 nan 0.000 0.467 175 H N 4.426 123.581 119.070 0.140 0.000 2.256 175 H HA -0.086 4.462 4.556 -0.013 0.000 0.299 175 H C 1.708 177.063 175.328 0.045 0.000 1.071 175 H CA 2.631 58.708 56.048 0.049 0.000 1.280 175 H CB 0.131 29.841 29.762 -0.086 0.000 1.370 175 H HN 0.724 nan 8.280 nan 0.000 0.490 176 R N -2.161 118.455 120.500 0.194 0.000 3.590 176 R HA -0.191 4.141 4.340 -0.013 0.000 0.463 176 R C -0.202 176.189 176.300 0.152 0.000 0.657 176 R CA 1.368 57.532 56.100 0.107 0.000 1.512 176 R CB -1.700 28.615 30.300 0.026 0.000 2.154 176 R HN 0.406 nan 8.270 nan 0.000 0.409 177 D N 0.253 120.836 120.400 0.305 0.000 2.891 177 D HA 0.219 4.851 4.640 -0.013 0.000 0.332 177 D C -0.859 175.595 176.300 0.257 0.000 1.369 177 D CA -0.349 53.810 54.000 0.264 0.000 0.827 177 D CB 0.375 41.265 40.800 0.149 0.000 1.141 177 D HN -0.081 nan 8.370 nan 0.000 0.464 178 L N 1.956 123.256 121.223 0.128 0.000 2.490 178 L HA 0.285 4.617 4.340 -0.013 0.000 0.274 178 L C 0.503 177.282 176.870 -0.153 0.000 1.201 178 L CA 0.730 55.466 54.840 -0.174 0.000 0.869 178 L CB -0.038 41.921 42.059 -0.166 0.000 1.123 178 L HN 0.299 nan 8.230 nan 0.000 0.484 179 K N 2.427 122.656 120.400 -0.285 0.000 2.818 179 K HA 0.447 4.759 4.320 -0.013 0.000 0.287 179 K C -3.105 173.281 176.600 -0.358 0.000 1.061 179 K CA -1.577 54.404 56.287 -0.511 0.000 0.858 179 K CB 0.707 33.000 32.500 -0.345 0.000 1.456 179 K HN 0.059 nan 8.250 nan 0.000 0.364 180 P HA 0.011 nan 4.420 nan 0.000 0.271 180 P C -0.431 176.840 177.300 -0.048 0.000 1.220 180 P CA 0.628 63.672 63.100 -0.094 0.000 0.768 180 P CB 0.689 32.438 31.700 0.082 0.000 0.848 181 E N 1.448 121.615 120.200 -0.055 0.000 4.211 181 E HA -0.176 4.166 4.350 -0.013 0.000 0.427 181 E C -0.095 176.460 176.600 -0.075 0.000 0.520 181 E CA 0.449 56.791 56.400 -0.097 0.000 1.485 181 E CB -2.239 27.341 29.700 -0.200 0.000 1.966 181 E HN 0.238 nan 8.360 nan 0.000 0.326 182 N N 0.385 119.030 118.700 -0.091 0.000 2.220 182 N HA 0.327 5.059 4.740 -0.013 0.000 0.195 182 N C -0.479 174.956 175.510 -0.126 0.000 1.123 182 N CA 0.422 53.419 53.050 -0.089 0.000 0.874 182 N CB 0.654 39.080 38.487 -0.102 0.000 0.995 182 N HN 0.302 nan 8.380 nan 0.000 0.498 183 L N 1.630 122.780 121.223 -0.122 0.000 2.295 183 L HA 0.430 4.762 4.340 -0.013 0.000 0.281 183 L C -0.267 176.557 176.870 -0.078 0.000 1.018 183 L CA -0.356 54.414 54.840 -0.117 0.000 0.841 183 L CB 1.281 43.254 42.059 -0.144 0.000 1.218 183 L HN -0.166 nan 8.230 nan 0.000 0.424 184 L N 3.691 124.882 121.223 -0.054 0.000 2.454 184 L HA 0.560 4.892 4.340 -0.013 0.000 0.256 184 L C -0.361 176.485 176.870 -0.039 0.000 1.136 184 L CA -0.764 54.048 54.840 -0.046 0.000 0.804 184 L CB 1.374 43.405 42.059 -0.047 0.000 1.181 184 L HN 0.448 nan 8.230 nan 0.000 0.469 185 L N 0.595 121.794 121.223 -0.040 0.000 2.385 185 L HA 0.315 4.647 4.340 -0.013 0.000 0.273 185 L C -0.565 176.300 176.870 -0.009 0.000 0.990 185 L CA -0.822 54.010 54.840 -0.014 0.000 0.821 185 L CB 2.006 44.043 42.059 -0.036 0.000 1.279 185 L HN 0.629 nan 8.230 nan 0.000 0.412 186 D N 0.756 121.177 120.400 0.034 0.000 2.425 186 D HA -0.020 4.612 4.640 -0.013 0.000 0.274 186 D C 0.730 177.042 176.300 0.019 0.000 1.242 186 D CA -0.317 53.704 54.000 0.034 0.000 1.060 186 D CB 0.631 41.486 40.800 0.092 0.000 1.112 186 D HN 0.595 nan 8.370 nan 0.000 0.561 187 E N -1.900 118.285 120.200 -0.024 0.000 2.371 187 E HA -0.113 4.229 4.350 -0.013 0.000 0.194 187 E C 0.846 177.309 176.600 -0.230 0.000 1.012 187 E CA 0.505 56.827 56.400 -0.130 0.000 0.860 187 E CB -0.038 29.540 29.700 -0.204 0.000 0.811 187 E HN 0.422 nan 8.360 nan 0.000 0.502 188 H N 0.626 119.718 119.070 0.036 0.000 2.567 188 H HA 0.185 4.733 4.556 -0.014 0.000 0.294 188 H C 0.429 175.775 175.328 0.030 0.000 1.050 188 H CA 0.464 56.527 56.048 0.025 0.000 1.168 188 H CB 0.214 29.983 29.762 0.011 0.000 1.422 188 H HN 0.155 nan 8.280 nan 0.000 0.562 189 L N 0.408 121.694 121.223 0.105 0.000 4.291 189 L HA -0.241 4.091 4.340 -0.013 0.000 0.413 189 L C -0.416 176.566 176.870 0.186 0.000 1.162 189 L CA 0.189 55.085 54.840 0.094 0.000 0.961 189 L CB -1.148 40.929 42.059 0.032 0.000 2.095 189 L HN 0.366 nan 8.230 nan 0.000 0.838 190 N N 0.217 119.034 118.700 0.194 0.000 2.472 190 N HA 0.339 5.071 4.740 -0.013 0.000 0.277 190 N C 0.142 175.800 175.510 0.247 0.000 1.081 190 N CA -0.229 52.980 53.050 0.264 0.000 0.973 190 N CB 1.700 40.353 38.487 0.276 0.000 1.105 190 N HN -0.089 nan 8.380 nan 0.000 0.470 191 V N 3.261 123.341 119.914 0.277 0.000 2.655 191 V HA 0.020 4.132 4.120 -0.013 0.000 0.300 191 V C 0.478 176.706 176.094 0.223 0.000 1.044 191 V CA 0.310 62.711 62.300 0.168 0.000 1.095 191 V CB 0.266 32.145 31.823 0.093 0.000 0.952 191 V HN 0.438 nan 8.190 nan 0.000 0.485 192 K N 5.510 125.974 120.400 0.106 0.000 2.578 192 K HA 0.493 4.805 4.320 -0.013 0.000 0.250 192 K C -0.724 175.895 176.600 0.032 0.000 0.955 192 K CA -0.527 55.820 56.287 0.099 0.000 0.825 192 K CB 2.260 34.804 32.500 0.075 0.000 1.151 192 K HN 0.483 nan 8.250 nan 0.000 0.432 193 I N 1.799 122.380 120.570 0.018 0.000 2.710 193 I HA -0.091 4.071 4.170 -0.013 0.000 0.286 193 I C 1.169 177.300 176.117 0.024 0.000 1.181 193 I CA 0.429 61.686 61.300 -0.071 0.000 1.430 193 I CB 0.978 38.888 38.000 -0.151 0.000 1.367 193 I HN 0.757 nan 8.210 nan 0.000 0.577 194 A N 3.777 126.594 122.820 -0.006 0.000 2.242 194 A HA 0.125 4.437 4.320 -0.013 0.000 0.205 194 A C 1.103 178.788 177.584 0.169 0.000 1.353 194 A CA 0.011 52.106 52.037 0.096 0.000 1.005 194 A CB 0.036 19.063 19.000 0.044 0.000 1.127 194 A HN 0.691 nan 8.150 nan 0.000 0.498 195 D N -1.488 118.987 120.400 0.125 0.000 2.397 195 D HA 0.518 5.150 4.640 -0.013 0.000 0.262 195 D C -0.051 176.391 176.300 0.235 0.000 1.323 195 D CA 0.949 55.039 54.000 0.150 0.000 0.999 195 D CB 0.025 40.895 40.800 0.117 0.000 0.971 195 D HN 0.165 nan 8.370 nan 0.000 0.338 214 S N 0.028 115.806 115.700 0.129 0.000 2.451 214 S HA 0.684 5.146 4.470 -0.013 0.000 0.301 214 S C -1.958 172.750 174.600 0.179 0.000 1.116 214 S CA -1.337 56.957 58.200 0.156 0.000 1.093 214 S CB 2.448 65.785 63.200 0.228 0.000 1.017 214 S HN 0.311 nan 8.310 nan 0.000 0.482 215 P HA 0.097 nan 4.420 nan 0.000 0.237 215 P C 0.610 177.994 177.300 0.140 0.000 1.178 215 P CA 0.456 63.675 63.100 0.198 0.000 0.766 215 P CB -0.083 31.774 31.700 0.261 0.000 0.876 216 N N -1.074 117.646 118.700 0.033 0.000 2.457 216 N HA -0.068 4.664 4.740 -0.013 0.000 0.180 216 N C 0.571 175.982 175.510 -0.165 0.000 1.050 216 N CA 0.915 53.888 53.050 -0.129 0.000 0.906 216 N CB -0.113 38.176 38.487 -0.330 0.000 0.968 216 N HN 0.346 nan 8.380 nan 0.000 0.445 217 Y N 0.559 120.984 120.300 0.207 0.000 2.458 217 Y HA 0.393 4.934 4.550 -0.014 0.000 0.256 217 Y C 0.901 177.003 175.900 0.338 0.000 1.159 217 Y CA -0.630 57.615 58.100 0.243 0.000 1.261 217 Y CB 0.290 38.843 38.460 0.156 0.000 1.119 217 Y HN -0.103 nan 8.280 nan 0.000 0.524 218 A N 1.230 124.265 122.820 0.358 0.000 2.328 218 A HA 0.709 5.021 4.320 -0.013 0.000 0.284 218 A C 0.459 178.047 177.584 0.007 0.000 1.160 218 A CA -0.290 51.871 52.037 0.206 0.000 0.818 218 A CB -0.039 19.039 19.000 0.130 0.000 1.087 218 A HN 0.312 nan 8.150 nan 0.000 0.504 219 A N 4.055 126.730 122.820 -0.242 0.000 2.332 219 A HA 0.579 4.891 4.320 -0.013 0.000 0.258 219 A C -1.321 175.839 177.584 -0.706 0.000 1.087 219 A CA -1.261 50.181 52.037 -0.992 0.000 0.802 219 A CB -0.224 18.398 19.000 -0.631 0.000 1.042 219 A HN 0.585 nan 8.150 nan 0.000 0.489 220 P HA -0.241 nan 4.420 nan 0.000 0.216 220 P C 1.111 178.210 177.300 -0.335 0.000 1.154 220 P CA 1.892 64.672 63.100 -0.533 0.000 0.865 220 P CB 0.021 31.398 31.700 -0.539 0.000 0.789 221 E N -0.744 119.268 120.200 -0.313 0.000 2.338 221 E HA -0.069 4.273 4.350 -0.013 0.000 0.197 221 E C 1.705 178.194 176.600 -0.185 0.000 1.007 221 E CA 0.960 57.236 56.400 -0.208 0.000 0.849 221 E CB -0.899 28.692 29.700 -0.181 0.000 0.774 221 E HN 0.160 nan 8.360 nan 0.000 0.506 222 V N 2.033 121.825 119.914 -0.202 0.000 2.575 222 V HA -0.095 4.017 4.120 -0.013 0.000 0.242 222 V C 2.477 178.486 176.094 -0.142 0.000 1.045 222 V CA 1.026 63.240 62.300 -0.142 0.000 1.065 222 V CB -0.306 31.458 31.823 -0.098 0.000 0.717 222 V HN 0.329 nan 8.190 nan 0.000 0.467 223 I N 0.331 120.797 120.570 -0.173 0.000 2.567 223 I HA -0.104 4.058 4.170 -0.013 0.000 0.257 223 I C 2.164 178.129 176.117 -0.254 0.000 1.184 223 I CA 1.603 62.775 61.300 -0.214 0.000 1.451 223 I CB -0.606 37.283 38.000 -0.185 0.000 1.089 223 I HN 0.391 nan 8.210 nan 0.000 0.441 224 S N 1.484 117.066 115.700 -0.197 0.000 2.318 224 S HA 0.500 4.962 4.470 -0.013 0.000 0.164 224 S C 1.597 176.117 174.600 -0.132 0.000 1.172 224 S CA 0.359 58.459 58.200 -0.167 0.000 1.658 224 S CB -0.740 62.380 63.200 -0.134 0.000 0.690 224 S HN 0.902 nan 8.310 nan 0.000 0.397 225 G N -0.699 108.043 108.800 -0.095 0.000 2.247 225 G HA2 0.318 4.270 3.960 -0.013 0.000 0.111 225 G HA3 0.318 4.270 3.960 -0.013 0.000 0.111 225 G C 0.178 175.051 174.900 -0.046 0.000 1.045 225 G CA 0.800 45.861 45.100 -0.065 0.000 0.715 225 G HN 0.977 nan 8.290 nan 0.000 0.485 226 K N -0.813 119.562 120.400 -0.042 0.000 2.485 226 K HA 0.796 5.108 4.320 -0.013 0.000 0.200 226 K C 1.087 177.685 176.600 -0.003 0.000 1.344 226 K CA 1.187 57.460 56.287 -0.024 0.000 0.948 226 K CB -0.151 32.330 32.500 -0.033 0.000 1.454 226 K HN 0.723 nan 8.250 nan 0.000 0.502 227 L N 0.271 121.487 121.223 -0.011 0.000 2.476 227 L HA 0.489 4.821 4.340 -0.013 0.000 0.255 227 L C 0.515 177.422 176.870 0.061 0.000 1.218 227 L CA -1.011 53.841 54.840 0.019 0.000 0.819 227 L CB 0.162 42.214 42.059 -0.013 0.000 1.119 227 L HN 0.433 nan 8.230 nan 0.000 0.485 228 Y N 0.438 120.711 120.300 -0.046 0.000 2.376 228 Y HA 0.617 5.162 4.550 -0.009 0.000 0.325 228 Y C -0.209 175.667 175.900 -0.041 0.000 1.199 228 Y CA -1.221 56.855 58.100 -0.039 0.000 1.206 228 Y CB 1.396 39.837 38.460 -0.030 0.000 1.229 228 Y HN 0.576 nan 8.280 nan 0.000 0.480 229 A N 4.722 127.034 122.820 -0.846 0.000 2.444 229 A HA 0.607 4.919 4.320 -0.013 0.000 0.332 229 A C 0.326 177.254 177.584 -1.092 0.000 1.430 229 A CA 0.151 51.751 52.037 -0.729 0.000 0.975 229 A CB -0.801 17.977 19.000 -0.370 0.000 1.147 229 A HN 1.068 nan 8.150 nan 0.000 0.524 230 G N 1.544 109.896 108.800 -0.746 0.000 2.574 230 G HA2 0.509 4.461 3.960 -0.013 0.000 0.248 230 G HA3 0.509 4.461 3.960 -0.013 0.000 0.248 230 G C -1.778 172.982 174.900 -0.234 0.000 1.422 230 G CA -1.082 43.776 45.100 -0.404 0.000 1.051 230 G HN 0.333 nan 8.290 nan 0.000 0.560 231 P HA 0.062 nan 4.420 nan 0.000 0.229 231 P C 0.951 178.253 177.300 0.004 0.000 1.160 231 P CA 0.742 63.660 63.100 -0.305 0.000 0.777 231 P CB 0.200 31.601 31.700 -0.498 0.000 0.814 232 E N -0.989 119.216 120.200 0.009 0.000 2.510 232 E HA -0.074 4.268 4.350 -0.013 0.000 0.202 232 E C 1.697 178.366 176.600 0.115 0.000 1.072 232 E CA 0.388 56.835 56.400 0.079 0.000 0.883 232 E CB -0.895 28.838 29.700 0.055 0.000 0.818 232 E HN 0.121 nan 8.360 nan 0.000 0.548 233 V N 0.397 120.356 119.914 0.074 0.000 2.672 233 V HA -0.123 3.989 4.120 -0.013 0.000 0.242 233 V C 1.084 177.291 176.094 0.187 0.000 1.059 233 V CA 1.171 63.522 62.300 0.084 0.000 1.081 233 V CB 0.108 31.907 31.823 -0.042 0.000 0.752 233 V HN 0.116 nan 8.190 nan 0.000 0.472 234 D N 0.043 120.556 120.400 0.189 0.000 2.149 234 D HA -0.152 4.480 4.640 -0.013 0.000 0.198 234 D C 2.150 178.560 176.300 0.184 0.000 0.990 234 D CA 1.504 55.626 54.000 0.203 0.000 0.839 234 D CB -0.375 40.587 40.800 0.271 0.000 0.948 234 D HN 0.334 nan 8.370 nan 0.000 0.460 235 V N 1.000 121.033 119.914 0.199 0.000 2.282 235 V HA -0.241 3.871 4.120 -0.013 0.000 0.249 235 V C 2.183 178.402 176.094 0.209 0.000 1.057 235 V CA 1.682 64.084 62.300 0.169 0.000 1.032 235 V CB -0.536 31.385 31.823 0.163 0.000 0.645 235 V HN 0.418 nan 8.190 nan 0.000 0.447 236 W N 1.067 122.415 121.300 0.080 0.000 2.333 236 W HA -0.227 4.424 4.660 -0.014 0.000 0.316 236 W C 2.581 179.167 176.519 0.110 0.000 1.215 236 W CA 2.262 59.656 57.345 0.081 0.000 1.278 236 W CB -0.697 28.799 29.460 0.060 0.000 1.154 236 W HN 0.352 nan 8.180 nan 0.000 0.486 237 S N 0.795 116.728 115.700 0.388 0.000 2.369 237 S HA -0.286 4.176 4.470 -0.013 0.000 0.225 237 S C 1.906 176.614 174.600 0.180 0.000 1.043 237 S CA 2.064 60.448 58.200 0.308 0.000 1.074 237 S CB -1.222 62.117 63.200 0.232 0.000 0.962 237 S HN 0.379 nan 8.310 nan 0.000 0.433 238 C N 1.447 120.837 119.300 0.150 0.000 2.411 238 C HA -0.039 4.413 4.460 -0.013 0.000 0.279 238 C C 2.870 178.010 174.990 0.250 0.000 1.288 238 C CA 0.524 59.660 59.018 0.196 0.000 1.764 238 C CB -1.884 25.946 27.740 0.150 0.000 1.974 238 C HN 0.774 nan 8.230 nan 0.000 0.498 239 G N 0.233 109.080 108.800 0.078 0.000 2.402 239 G HA2 -0.121 3.831 3.960 -0.013 0.000 0.216 239 G HA3 -0.121 3.831 3.960 -0.013 0.000 0.216 239 G C 1.640 176.451 174.900 -0.148 0.000 1.162 239 G CA 1.229 46.280 45.100 -0.081 0.000 0.777 239 G HN 0.395 nan 8.290 nan 0.000 0.539 240 V N 1.314 121.128 119.914 -0.168 0.000 2.287 240 V HA -0.206 3.906 4.120 -0.013 0.000 0.248 240 V C 2.776 178.976 176.094 0.178 0.000 1.053 240 V CA 1.693 63.951 62.300 -0.070 0.000 1.027 240 V CB -0.512 31.346 31.823 0.059 0.000 0.646 240 V HN 0.378 nan 8.190 nan 0.000 0.447 241 I N -0.665 120.052 120.570 0.245 0.000 2.208 241 I HA -0.245 3.917 4.170 -0.013 0.000 0.245 241 I C 2.397 178.601 176.117 0.145 0.000 1.097 241 I CA 1.251 62.670 61.300 0.199 0.000 1.363 241 I CB -0.419 37.650 38.000 0.115 0.000 1.051 241 I HN 0.288 nan 8.210 nan 0.000 0.413 242 L N 0.431 121.698 121.223 0.073 0.000 1.970 242 L HA -0.305 4.027 4.340 -0.013 0.000 0.212 242 L C 2.482 179.324 176.870 -0.046 0.000 1.071 242 L CA 2.042 56.805 54.840 -0.127 0.000 0.751 242 L CB -1.243 40.536 42.059 -0.466 0.000 0.889 242 L HN 0.299 nan 8.230 nan 0.000 0.432 243 Y N -1.100 119.094 120.300 -0.177 0.000 2.241 243 Y HA -0.262 4.280 4.550 -0.013 0.000 0.286 243 Y C 2.175 178.026 175.900 -0.081 0.000 1.166 243 Y CA 1.914 59.907 58.100 -0.179 0.000 1.203 243 Y CB -0.003 38.291 38.460 -0.276 0.000 0.977 243 Y HN 0.091 nan 8.280 nan 0.000 0.529 244 V N 0.223 120.286 119.914 0.247 0.000 2.302 244 V HA -0.319 3.793 4.120 -0.013 0.000 0.243 244 V C 2.271 178.431 176.094 0.111 0.000 1.036 244 V CA 2.024 64.453 62.300 0.216 0.000 1.020 244 V CB -0.592 31.382 31.823 0.252 0.000 0.657 244 V HN 0.432 nan 8.190 nan 0.000 0.453 245 M N -0.603 119.057 119.600 0.099 0.000 2.089 245 M HA -0.241 4.231 4.480 -0.013 0.000 0.257 245 M C 2.204 178.548 176.300 0.072 0.000 1.071 245 M CA 1.880 57.237 55.300 0.095 0.000 1.096 245 M CB -0.587 32.095 32.600 0.137 0.000 1.330 245 M HN 0.264 nan 8.290 nan 0.000 0.403 246 L N -0.619 120.617 121.223 0.021 0.000 2.109 246 L HA -0.135 4.197 4.340 -0.013 0.000 0.207 246 L C 2.185 179.076 176.870 0.035 0.000 1.086 246 L CA 1.606 56.448 54.840 0.004 0.000 0.760 246 L CB -0.654 41.340 42.059 -0.110 0.000 0.910 246 L HN 0.426 nan 8.230 nan 0.000 0.437 247 C N -2.345 116.923 119.300 -0.053 0.000 3.230 247 C HA 0.274 4.726 4.460 -0.013 0.000 0.300 247 C C 1.348 176.373 174.990 0.057 0.000 1.292 247 C CA -0.703 58.330 59.018 0.024 0.000 1.707 247 C CB -0.234 27.322 27.740 -0.308 0.000 2.181 247 C HN 0.469 nan 8.230 nan 0.000 0.655 248 R N 0.795 121.322 120.500 0.046 0.000 3.502 248 R HA -0.175 4.157 4.340 -0.013 0.000 0.266 248 R C -0.519 175.816 176.300 0.058 0.000 1.077 248 R CA 0.819 56.940 56.100 0.035 0.000 0.718 248 R CB -1.181 29.114 30.300 -0.007 0.000 1.120 248 R HN 0.650 nan 8.270 nan 0.000 0.457 249 R N -0.391 120.182 120.500 0.121 0.000 2.629 249 R HA 0.339 4.671 4.340 -0.013 0.000 0.266 249 R C -0.594 175.836 176.300 0.216 0.000 1.051 249 R CA -0.994 55.191 56.100 0.142 0.000 0.895 249 R CB 1.405 31.795 30.300 0.150 0.000 1.246 249 R HN -0.043 nan 8.270 nan 0.000 0.459 250 L N 3.131 124.390 121.223 0.061 0.000 2.371 250 L HA 0.260 4.592 4.340 -0.013 0.000 0.272 250 L C -1.367 175.292 176.870 -0.352 0.000 1.124 250 L CA -1.632 53.142 54.840 -0.110 0.000 0.816 250 L CB 0.917 42.886 42.059 -0.151 0.000 1.129 250 L HN 0.377 nan 8.230 nan 0.000 0.448 251 P HA -0.112 nan 4.420 nan 0.000 0.216 251 P C 0.768 177.529 177.300 -0.898 0.000 1.153 251 P CA 1.609 63.829 63.100 -1.468 0.000 0.848 251 P CB 0.167 30.636 31.700 -2.051 0.000 0.787 252 F N -2.511 117.270 119.950 -0.282 0.000 2.724 252 F HA 0.207 4.726 4.527 -0.013 0.000 0.306 252 F C 0.621 176.346 175.800 -0.124 0.000 1.100 252 F CA -0.709 57.208 58.000 -0.139 0.000 1.255 252 F CB -0.471 38.477 39.000 -0.085 0.000 1.072 252 F HN -0.272 nan 8.300 nan 0.000 0.589 253 D N 2.519 122.916 120.400 -0.005 0.000 4.262 253 D HA -0.181 4.451 4.640 -0.013 0.000 0.186 253 D C -0.459 175.830 176.300 -0.019 0.000 1.090 253 D CA 1.215 55.197 54.000 -0.032 0.000 0.711 253 D CB 0.081 40.858 40.800 -0.038 0.000 1.194 253 D HN 0.251 nan 8.370 nan 0.000 0.627 254 D N 2.679 123.053 120.400 -0.044 0.000 2.753 254 D HA 0.100 4.732 4.640 -0.013 0.000 0.224 254 D C 0.330 176.598 176.300 -0.053 0.000 1.213 254 D CA -0.451 53.525 54.000 -0.040 0.000 0.833 254 D CB 1.254 42.030 40.800 -0.040 0.000 1.607 254 D HN 0.381 nan 8.370 nan 0.000 0.463 255 E N 0.045 120.226 120.200 -0.032 0.000 2.208 255 E HA -0.040 4.302 4.350 -0.013 0.000 0.193 255 E C 0.366 176.945 176.600 -0.036 0.000 0.988 255 E CA 0.436 56.819 56.400 -0.027 0.000 0.828 255 E CB 0.309 30.003 29.700 -0.011 0.000 0.763 255 E HN 0.043 nan 8.360 nan 0.000 0.478 256 S N 1.130 116.805 115.700 -0.041 0.000 2.409 256 S HA 0.105 4.567 4.470 -0.013 0.000 0.308 256 S C 1.386 175.939 174.600 -0.078 0.000 1.080 256 S CA -0.551 57.626 58.200 -0.038 0.000 1.081 256 S CB -0.047 63.140 63.200 -0.021 0.000 1.009 256 S HN 0.111 nan 8.310 nan 0.000 0.502 257 I N 6.733 127.255 120.570 -0.079 0.000 2.121 257 I HA -0.168 3.994 4.170 -0.013 0.000 0.243 257 I C -0.688 175.354 176.117 -0.125 0.000 1.047 257 I CA 1.828 63.043 61.300 -0.141 0.000 1.308 257 I CB -2.404 35.601 38.000 0.009 0.000 1.015 257 I HN 0.492 nan 8.210 nan 0.000 0.410 258 P HA -0.063 nan 4.420 nan 0.000 0.215 258 P C 2.190 179.504 177.300 0.023 0.000 1.157 258 P CA 1.071 64.222 63.100 0.084 0.000 0.863 258 P CB -0.116 31.622 31.700 0.063 0.000 0.787 259 V N -0.016 119.887 119.914 -0.018 0.000 2.332 259 V HA -0.233 3.879 4.120 -0.013 0.000 0.248 259 V C 2.495 178.558 176.094 -0.051 0.000 1.055 259 V CA 1.592 63.882 62.300 -0.018 0.000 1.038 259 V CB -1.434 30.382 31.823 -0.012 0.000 0.651 259 V HN 0.029 nan 8.190 nan 0.000 0.450 260 L N 0.091 121.226 121.223 -0.146 0.000 1.963 260 L HA -0.214 4.118 4.340 -0.013 0.000 0.220 260 L C 2.228 178.939 176.870 -0.265 0.000 1.076 260 L CA 2.353 57.041 54.840 -0.253 0.000 0.772 260 L CB -0.875 40.905 42.059 -0.464 0.000 0.892 260 L HN 0.276 nan 8.230 nan 0.000 0.435 261 F N 0.003 119.927 119.950 -0.044 0.000 2.234 261 F HA -0.114 4.406 4.527 -0.013 0.000 0.299 261 F C 2.489 178.233 175.800 -0.093 0.000 1.087 261 F CA 1.481 59.431 58.000 -0.083 0.000 1.340 261 F CB -0.931 38.028 39.000 -0.069 0.000 1.031 261 F HN 0.199 nan 8.300 nan 0.000 0.500 262 K N 0.603 121.062 120.400 0.099 0.000 2.002 262 K HA -0.212 4.100 4.320 -0.013 0.000 0.209 262 K C 1.972 178.579 176.600 0.011 0.000 1.048 262 K CA 1.734 58.049 56.287 0.047 0.000 0.930 262 K CB -0.265 32.260 32.500 0.042 0.000 0.714 262 K HN 0.086 nan 8.250 nan 0.000 0.438 263 N N 1.271 119.977 118.700 0.010 0.000 2.060 263 N HA -0.203 4.529 4.740 -0.013 0.000 0.195 263 N C 1.941 177.371 175.510 -0.134 0.000 1.028 263 N CA 1.657 54.732 53.050 0.042 0.000 0.861 263 N CB -0.329 38.240 38.487 0.136 0.000 1.029 263 N HN 0.302 nan 8.380 nan 0.000 0.428 264 I N 0.859 121.222 120.570 -0.345 0.000 2.090 264 I HA -0.277 3.885 4.170 -0.013 0.000 0.236 264 I C 2.342 178.243 176.117 -0.359 0.000 1.064 264 I CA 1.467 62.371 61.300 -0.661 0.000 1.324 264 I CB -0.584 37.184 38.000 -0.387 0.000 1.044 264 I HN 0.194 nan 8.210 nan 0.000 0.399 265 S N 0.341 115.921 115.700 -0.200 0.000 2.440 265 S HA -0.193 4.269 4.470 -0.013 0.000 0.238 265 S C 1.307 175.863 174.600 -0.072 0.000 1.010 265 S CA 1.601 59.709 58.200 -0.153 0.000 0.972 265 S CB -0.865 62.278 63.200 -0.094 0.000 0.774 265 S HN 0.536 nan 8.310 nan 0.000 0.501 266 N N 0.701 119.389 118.700 -0.020 0.000 2.236 266 N HA 0.333 5.065 4.740 -0.013 0.000 0.196 266 N C 0.725 176.324 175.510 0.148 0.000 1.114 266 N CA 0.129 53.210 53.050 0.051 0.000 0.859 266 N CB 0.304 38.823 38.487 0.054 0.000 0.982 266 N HN 0.540 nan 8.380 nan 0.000 0.493 267 G N 1.301 110.229 108.800 0.213 0.000 2.390 267 G HA2 -0.258 3.694 3.960 -0.013 0.000 0.299 267 G HA3 -0.258 3.694 3.960 -0.013 0.000 0.299 267 G C -0.161 175.115 174.900 0.627 0.000 1.002 267 G CA 0.075 45.501 45.100 0.544 0.000 0.979 267 G HN 0.167 nan 8.290 nan 0.000 0.513 268 V N 1.198 121.454 119.914 0.569 0.000 2.353 268 V HA 0.648 4.760 4.120 -0.013 0.000 0.264 268 V C 0.161 176.524 176.094 0.448 0.000 1.049 268 V CA -0.012 62.506 62.300 0.363 0.000 0.896 268 V CB -0.206 31.742 31.823 0.209 0.000 1.025 268 V HN 0.697 nan 8.190 nan 0.000 0.475 269 Y N 1.609 121.943 120.300 0.056 0.000 2.638 269 Y HA 0.736 5.279 4.550 -0.013 0.000 0.335 269 Y C -0.515 175.315 175.900 -0.116 0.000 1.155 269 Y CA -1.137 56.849 58.100 -0.191 0.000 1.046 269 Y CB 1.556 39.596 38.460 -0.700 0.000 1.303 269 Y HN 0.192 nan 8.280 nan 0.000 0.460 270 T N 3.530 118.076 114.554 -0.014 0.000 2.767 270 T HA 0.456 4.798 4.350 -0.013 0.000 0.284 270 T C -0.569 174.214 174.700 0.137 0.000 0.973 270 T CA -0.549 61.536 62.100 -0.025 0.000 0.996 270 T CB 0.544 69.425 68.868 0.022 0.000 0.927 270 T HN 0.563 nan 8.240 nan 0.000 0.456 271 L N 6.165 127.376 121.223 -0.020 0.000 2.261 271 L HA 0.323 4.655 4.340 -0.013 0.000 0.289 271 L C -1.910 174.840 176.870 -0.200 0.000 1.059 271 L CA -1.989 52.825 54.840 -0.043 0.000 0.816 271 L CB 0.781 42.786 42.059 -0.088 0.000 1.191 271 L HN 0.369 nan 8.230 nan 0.000 0.431 272 P HA 0.056 nan 4.420 nan 0.000 0.269 272 P C 0.021 177.030 177.300 -0.486 0.000 1.215 272 P CA -0.171 62.640 63.100 -0.482 0.000 0.780 272 P CB 0.678 31.787 31.700 -0.986 0.000 0.898 273 K N 0.955 121.208 120.400 -0.245 0.000 2.432 273 K HA -0.015 4.297 4.320 -0.013 0.000 0.196 273 K C 1.387 177.924 176.600 -0.106 0.000 1.038 273 K CA 0.948 57.150 56.287 -0.142 0.000 0.986 273 K CB -0.415 32.061 32.500 -0.040 0.000 0.782 273 K HN 0.537 nan 8.250 nan 0.000 0.485 274 F N -0.048 119.861 119.950 -0.069 0.000 2.710 274 F HA 0.168 4.687 4.527 -0.013 0.000 0.298 274 F C 0.299 176.056 175.800 -0.073 0.000 1.137 274 F CA -0.609 57.353 58.000 -0.063 0.000 1.444 274 F CB -0.440 38.523 39.000 -0.061 0.000 1.111 274 F HN -0.264 nan 8.300 nan 0.000 0.580 275 L N 2.462 123.405 121.223 -0.468 0.000 2.499 275 L HA 0.104 4.436 4.340 -0.013 0.000 0.273 275 L C 1.023 177.805 176.870 -0.147 0.000 1.195 275 L CA -0.357 54.288 54.840 -0.325 0.000 0.882 275 L CB 0.154 41.926 42.059 -0.477 0.000 1.133 275 L HN 0.440 nan 8.230 nan 0.000 0.483 276 S N 4.555 120.211 115.700 -0.072 0.000 2.566 276 S HA 0.139 4.601 4.470 -0.013 0.000 0.280 276 S C -1.695 172.841 174.600 -0.108 0.000 1.343 276 S CA -0.783 57.398 58.200 -0.032 0.000 1.036 276 S CB 0.188 63.434 63.200 0.077 0.000 0.866 276 S HN 0.578 nan 8.310 nan 0.000 0.526 277 P HA 0.073 nan 4.420 nan 0.000 0.218 277 P C 1.635 178.870 177.300 -0.109 0.000 1.149 277 P CA 1.398 64.455 63.100 -0.072 0.000 0.817 277 P CB -0.447 31.241 31.700 -0.020 0.000 0.785 278 G N 0.062 108.810 108.800 -0.087 0.000 2.402 278 G HA2 -0.154 3.798 3.960 -0.013 0.000 0.216 278 G HA3 -0.154 3.798 3.960 -0.013 0.000 0.216 278 G C 1.611 176.107 174.900 -0.673 0.000 1.162 278 G CA 0.870 45.886 45.100 -0.140 0.000 0.777 278 G HN 0.333 nan 8.290 nan 0.000 0.539 279 A N 1.084 123.315 122.820 -0.983 0.000 1.874 279 A HA 0.460 4.772 4.320 -0.013 0.000 0.214 279 A C 2.813 180.024 177.584 -0.621 0.000 1.189 279 A CA 1.828 53.154 52.037 -1.185 0.000 0.615 279 A CB -0.882 17.552 19.000 -0.943 0.000 0.830 279 A HN 0.728 nan 8.150 nan 0.000 0.443 280 A N -0.070 122.505 122.820 -0.409 0.000 1.869 280 A HA -0.057 4.255 4.320 -0.013 0.000 0.218 280 A C 2.492 179.945 177.584 -0.218 0.000 1.203 280 A CA 2.459 54.333 52.037 -0.272 0.000 0.638 280 A CB -1.682 17.192 19.000 -0.211 0.000 0.831 280 A HN 0.897 nan 8.150 nan 0.000 0.450 281 G N -0.822 107.858 108.800 -0.200 0.000 2.469 281 G HA2 -0.196 3.756 3.960 -0.013 0.000 0.219 281 G HA3 -0.196 3.756 3.960 -0.013 0.000 0.219 281 G C 1.526 176.349 174.900 -0.128 0.000 1.150 281 G CA 1.404 46.426 45.100 -0.130 0.000 0.763 281 G HN 0.509 nan 8.290 nan 0.000 0.561 282 L N 0.401 121.497 121.223 -0.212 0.000 2.095 282 L HA 0.250 4.582 4.340 -0.013 0.000 0.204 282 L C 2.702 179.482 176.870 -0.149 0.000 1.080 282 L CA 0.976 55.722 54.840 -0.156 0.000 0.759 282 L CB -0.227 41.716 42.059 -0.194 0.000 0.914 282 L HN 0.249 nan 8.230 nan 0.000 0.439 283 I N -0.458 119.974 120.570 -0.230 0.000 2.226 283 I HA -0.340 3.822 4.170 -0.013 0.000 0.245 283 I C 2.489 178.554 176.117 -0.087 0.000 1.100 283 I CA 1.492 62.682 61.300 -0.182 0.000 1.374 283 I CB -0.386 37.502 38.000 -0.186 0.000 1.057 283 I HN 0.260 nan 8.210 nan 0.000 0.413 284 K N 1.154 121.538 120.400 -0.027 0.000 2.103 284 K HA -0.160 4.152 4.320 -0.013 0.000 0.207 284 K C 2.122 178.757 176.600 0.059 0.000 1.048 284 K CA 1.425 57.755 56.287 0.071 0.000 0.930 284 K CB 0.019 32.535 32.500 0.026 0.000 0.716 284 K HN 0.239 nan 8.250 nan 0.000 0.444 285 R N -0.573 119.935 120.500 0.014 0.000 2.299 285 R HA 0.097 4.429 4.340 -0.013 0.000 0.197 285 R C 1.903 178.227 176.300 0.041 0.000 0.971 285 R CA 0.510 56.631 56.100 0.034 0.000 1.030 285 R CB 0.094 30.407 30.300 0.021 0.000 0.932 285 R HN 0.285 nan 8.270 nan 0.000 0.477 286 M N 0.084 119.682 119.600 -0.004 0.000 2.486 286 M HA 0.067 4.539 4.480 -0.013 0.000 0.264 286 M C 0.567 176.829 176.300 -0.063 0.000 1.125 286 M CA 0.902 56.195 55.300 -0.012 0.000 1.144 286 M CB 0.500 33.072 32.600 -0.046 0.000 1.353 286 M HN 0.004 nan 8.290 nan 0.000 0.466 287 L N 1.865 122.983 121.223 -0.175 0.000 2.783 287 L HA 0.319 4.651 4.340 -0.013 0.000 0.235 287 L C -0.754 176.262 176.870 0.243 0.000 1.260 287 L CA -0.514 54.094 54.840 -0.387 0.000 1.184 287 L CB -0.133 41.476 42.059 -0.750 0.000 1.472 287 L HN 0.088 nan 8.230 nan 0.000 0.426 288 I N 0.431 121.235 120.570 0.391 0.000 2.336 288 I HA 0.119 4.281 4.170 -0.013 0.000 0.292 288 I C 1.418 177.788 176.117 0.423 0.000 0.991 288 I CA -0.220 61.295 61.300 0.359 0.000 1.227 288 I CB 1.811 39.938 38.000 0.212 0.000 1.366 288 I HN 0.026 nan 8.210 nan 0.000 0.466 289 V N 5.069 125.171 119.914 0.313 0.000 2.332 289 V HA -0.176 3.936 4.120 -0.013 0.000 0.248 289 V C 1.280 177.399 176.094 0.042 0.000 1.055 289 V CA 1.260 63.626 62.300 0.110 0.000 1.038 289 V CB -0.584 31.275 31.823 0.060 0.000 0.651 289 V HN 0.782 nan 8.190 nan 0.000 0.450 290 N N 1.100 119.846 118.700 0.077 0.000 2.402 290 N HA 0.088 4.820 4.740 -0.013 0.000 0.252 290 N C -1.781 173.767 175.510 0.065 0.000 1.118 290 N CA -1.711 51.370 53.050 0.051 0.000 0.945 290 N CB 1.656 40.174 38.487 0.051 0.000 1.147 290 N HN 0.100 nan 8.380 nan 0.000 0.495 291 P HA -0.152 nan 4.420 nan 0.000 0.219 291 P C 1.317 178.656 177.300 0.064 0.000 1.144 291 P CA 0.699 63.832 63.100 0.056 0.000 0.806 291 P CB 0.440 32.157 31.700 0.028 0.000 0.771 292 L N -0.735 120.521 121.223 0.055 0.000 2.131 292 L HA -0.025 4.307 4.340 -0.013 0.000 0.206 292 L C 1.705 178.610 176.870 0.057 0.000 1.087 292 L CA 1.713 56.584 54.840 0.052 0.000 0.767 292 L CB -1.238 40.846 42.059 0.041 0.000 0.917 292 L HN -0.014 nan 8.230 nan 0.000 0.441 293 N N -0.658 118.080 118.700 0.064 0.000 2.398 293 N HA -0.004 4.728 4.740 -0.013 0.000 0.188 293 N C 0.728 176.287 175.510 0.081 0.000 1.122 293 N CA 0.102 53.192 53.050 0.067 0.000 0.866 293 N CB 0.110 38.637 38.487 0.066 0.000 0.970 293 N HN 0.253 nan 8.380 nan 0.000 0.462 294 R N 1.144 121.702 120.500 0.097 0.000 2.490 294 R HA 0.209 4.541 4.340 -0.013 0.000 0.280 294 R C 0.215 176.570 176.300 0.092 0.000 1.077 294 R CA -0.430 55.740 56.100 0.117 0.000 1.065 294 R CB 0.669 31.061 30.300 0.154 0.000 1.003 294 R HN 0.041 nan 8.270 nan 0.000 0.470 295 I N 2.881 123.499 120.570 0.080 0.000 2.813 295 I HA -0.060 4.102 4.170 -0.013 0.000 0.287 295 I C 0.087 176.242 176.117 0.064 0.000 1.196 295 I CA 0.555 61.889 61.300 0.057 0.000 1.421 295 I CB 0.796 38.817 38.000 0.034 0.000 1.365 295 I HN 0.800 nan 8.210 nan 0.000 0.591 296 S N 6.832 122.567 115.700 0.058 0.000 2.693 296 S HA 0.350 4.812 4.470 -0.013 0.000 0.276 296 S C 1.241 175.864 174.600 0.038 0.000 1.192 296 S CA -0.901 57.345 58.200 0.077 0.000 0.994 296 S CB 1.494 64.761 63.200 0.112 0.000 1.012 296 S HN 0.575 nan 8.310 nan 0.000 0.550 297 I N 1.545 122.150 120.570 0.058 0.000 2.163 297 I HA -0.203 3.959 4.170 -0.013 0.000 0.243 297 I C 2.631 178.725 176.117 -0.039 0.000 1.085 297 I CA 2.046 63.334 61.300 -0.022 0.000 1.347 297 I CB -1.708 36.285 38.000 -0.013 0.000 1.044 297 I HN 0.964 nan 8.210 nan 0.000 0.408 298 H N 1.757 120.804 119.070 -0.039 0.000 2.319 298 H HA -0.179 4.371 4.556 -0.011 0.000 0.299 298 H C 1.849 177.151 175.328 -0.044 0.000 1.092 298 H CA 1.980 58.008 56.048 -0.033 0.000 1.302 298 H CB 0.115 29.876 29.762 -0.001 0.000 1.373 298 H HN 0.433 nan 8.280 nan 0.000 0.497 299 E N 0.367 120.402 120.200 -0.275 0.000 2.153 299 E HA -0.107 4.235 4.350 -0.013 0.000 0.194 299 E C 2.535 179.006 176.600 -0.215 0.000 0.988 299 E CA 0.884 57.111 56.400 -0.288 0.000 0.811 299 E CB 0.112 29.758 29.700 -0.089 0.000 0.746 299 E HN 0.544 nan 8.360 nan 0.000 0.466 300 I N 1.027 121.466 120.570 -0.219 0.000 2.179 300 I HA -0.267 3.895 4.170 -0.013 0.000 0.242 300 I C 2.281 178.101 176.117 -0.495 0.000 1.088 300 I CA 1.016 62.130 61.300 -0.310 0.000 1.357 300 I CB -0.172 37.592 38.000 -0.394 0.000 1.051 300 I HN 0.169 nan 8.210 nan 0.000 0.409 301 M N -0.387 118.922 119.600 -0.486 0.000 2.706 301 M HA -0.180 4.292 4.480 -0.013 0.000 0.251 301 M C 1.048 177.371 176.300 0.038 0.000 1.070 301 M CA 1.403 56.545 55.300 -0.262 0.000 1.073 301 M CB -0.558 32.001 32.600 -0.068 0.000 1.449 301 M HN 0.367 nan 8.290 nan 0.000 0.531 302 Q N -0.365 119.401 119.800 -0.057 0.000 2.139 302 Q HA 0.109 4.441 4.340 -0.013 0.000 0.219 302 Q C -0.524 175.504 176.000 0.046 0.000 0.805 302 Q CA -0.278 55.521 55.803 -0.007 0.000 1.024 302 Q CB 0.800 29.466 28.738 -0.120 0.000 1.163 302 Q HN 0.291 nan 8.270 nan 0.000 0.485 303 D N 0.147 120.610 120.400 0.104 0.000 2.345 303 D HA -0.022 4.610 4.640 -0.013 0.000 0.247 303 D C 0.563 177.008 176.300 0.241 0.000 1.108 303 D CA 0.152 54.256 54.000 0.173 0.000 0.894 303 D CB 1.019 41.960 40.800 0.235 0.000 1.203 303 D HN -0.065 nan 8.370 nan 0.000 0.430 304 D N 2.450 122.970 120.400 0.201 0.000 2.097 304 D HA -0.130 4.502 4.640 -0.013 0.000 0.197 304 D C 1.553 177.979 176.300 0.210 0.000 0.984 304 D CA 0.714 54.815 54.000 0.170 0.000 0.826 304 D CB -0.325 40.552 40.800 0.128 0.000 0.973 304 D HN 0.644 nan 8.370 nan 0.000 0.460 305 W N 0.883 122.237 121.300 0.090 0.000 2.363 305 W HA -0.219 4.432 4.660 -0.015 0.000 0.296 305 W C 2.097 178.691 176.519 0.124 0.000 1.212 305 W CA 1.039 58.433 57.345 0.082 0.000 1.260 305 W CB -0.475 29.026 29.460 0.068 0.000 1.131 305 W HN -0.081 nan 8.180 nan 0.000 0.530 306 F N 1.540 121.686 119.950 0.326 0.000 2.186 306 F HA -0.066 4.454 4.527 -0.012 0.000 0.299 306 F C 2.194 177.969 175.800 -0.041 0.000 1.090 306 F CA 2.043 60.146 58.000 0.172 0.000 1.307 306 F CB -0.425 38.780 39.000 0.342 0.000 1.019 306 F HN -0.272 nan 8.300 nan 0.000 0.489 307 K N 0.237 120.654 120.400 0.029 0.000 2.148 307 K HA -0.025 4.287 4.320 -0.013 0.000 0.204 307 K C 0.486 176.965 176.600 -0.203 0.000 1.050 307 K CA 0.566 56.808 56.287 -0.074 0.000 0.942 307 K CB -0.318 32.212 32.500 0.050 0.000 0.724 307 K HN -0.009 nan 8.250 nan 0.000 0.446 308 V N 3.718 123.498 119.914 -0.224 0.000 2.644 308 V HA -0.158 3.954 4.120 -0.013 0.000 0.303 308 V C 0.093 176.020 176.094 -0.278 0.000 1.058 308 V CA 0.971 63.128 62.300 -0.238 0.000 1.228 308 V CB -0.201 31.438 31.823 -0.307 0.000 0.861 308 V HN 0.556 nan 8.190 nan 0.000 0.484 309 D N 1.185 121.469 120.400 -0.194 0.000 2.945 309 D HA -0.187 4.445 4.640 -0.013 0.000 0.225 309 D C -0.194 175.988 176.300 -0.198 0.000 1.158 309 D CA 0.778 54.673 54.000 -0.175 0.000 0.805 309 D CB -0.649 40.042 40.800 -0.181 0.000 1.098 309 D HN 0.476 nan 8.370 nan 0.000 0.426 310 L N 0.898 121.991 121.223 -0.218 0.000 2.325 310 L HA 0.372 4.704 4.340 -0.013 0.000 0.284 310 L C -1.970 174.816 176.870 -0.141 0.000 1.089 310 L CA -1.023 53.669 54.840 -0.247 0.000 0.836 310 L CB 0.414 42.304 42.059 -0.281 0.000 1.184 310 L HN -0.279 nan 8.230 nan 0.000 0.444 311 P HA -0.023 nan 4.420 nan 0.000 0.267 311 P C 0.474 177.771 177.300 -0.005 0.000 1.201 311 P CA 0.070 63.175 63.100 0.009 0.000 0.775 311 P CB 0.570 32.373 31.700 0.171 0.000 0.854 312 E N 1.674 121.918 120.200 0.074 0.000 2.031 312 E HA -0.245 4.097 4.350 -0.013 0.000 0.193 312 E C 1.688 178.327 176.600 0.064 0.000 0.994 312 E CA 1.190 57.623 56.400 0.056 0.000 0.800 312 E CB -0.432 29.306 29.700 0.063 0.000 0.752 312 E HN 0.654 nan 8.360 nan 0.000 0.447 313 Y N -0.048 120.241 120.300 -0.018 0.000 2.298 313 Y HA -0.128 4.414 4.550 -0.013 0.000 0.287 313 Y C 1.680 177.575 175.900 -0.009 0.000 1.164 313 Y CA 0.731 58.817 58.100 -0.024 0.000 1.229 313 Y CB -0.388 38.048 38.460 -0.041 0.000 0.977 313 Y HN -0.001 nan 8.280 nan 0.000 0.538 314 L N 1.096 121.939 121.223 -0.632 0.000 2.650 314 L HA 0.128 4.460 4.340 -0.013 0.000 0.235 314 L C 0.300 177.074 176.870 -0.159 0.000 1.149 314 L CA -0.031 54.492 54.840 -0.529 0.000 0.887 314 L CB -0.287 41.437 42.059 -0.557 0.000 1.021 314 L HN 0.290 nan 8.230 nan 0.000 0.441 315 L N 0.000 121.173 121.223 -0.084 0.000 2.949 315 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 315 L CA 0.000 54.841 54.840 0.002 0.000 0.813 315 L CB 0.000 42.067 42.059 0.014 0.000 0.961 315 L HN 0.000 nan 8.230 nan 0.000 0.502