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 1i41_1_A DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.824 175.900 -0.126 0.000 1.272 50 Y CA 0.000 58.046 58.100 -0.091 0.000 1.940 50 Y CB 0.000 38.399 38.460 -0.101 0.000 1.050 51 A N 0.313 123.031 122.820 -0.170 0.000 2.384 51 A HA 0.621 4.940 4.320 -0.000 0.000 0.312 51 A C 0.742 178.143 177.584 -0.305 0.000 1.113 51 A CA 0.149 51.951 52.037 -0.392 0.000 0.779 51 A CB 1.054 19.544 19.000 -0.851 0.000 1.307 51 A HN 0.496 nan 8.150 nan 0.000 0.436 52 S N 0.432 116.016 115.700 -0.192 0.000 2.345 52 S HA -0.115 4.355 4.470 -0.000 0.000 0.219 52 S C 1.348 175.915 174.600 -0.055 0.000 1.031 52 S CA 1.652 59.816 58.200 -0.060 0.000 0.984 52 S CB -0.857 62.372 63.200 0.048 0.000 0.874 52 S HN 1.125 nan 8.310 nan 0.000 0.451 53 F N 1.388 121.328 119.950 -0.017 0.000 2.722 53 F HA 0.443 4.969 4.527 -0.000 0.000 0.298 53 F C 0.201 175.996 175.800 -0.009 0.000 1.175 53 F CA -0.243 57.748 58.000 -0.016 0.000 1.462 53 F CB -0.677 38.307 39.000 -0.027 0.000 1.111 53 F HN -0.003 nan 8.300 nan 0.000 0.592 54 L N 1.874 122.843 121.223 -0.424 0.000 2.345 54 L HA 0.367 4.707 4.340 -0.000 0.000 0.274 54 L C 0.341 177.128 176.870 -0.138 0.000 0.999 54 L CA -0.202 54.472 54.840 -0.277 0.000 0.849 54 L CB 1.216 43.037 42.059 -0.396 0.000 1.220 54 L HN 0.142 nan 8.230 nan 0.000 0.422 55 N N 0.296 118.957 118.700 -0.064 0.000 2.382 55 N HA 0.005 4.745 4.740 -0.000 0.000 0.200 55 N C 0.566 176.055 175.510 -0.034 0.000 1.122 55 N CA -0.008 53.017 53.050 -0.041 0.000 0.870 55 N CB 1.043 39.519 38.487 -0.018 0.000 1.176 55 N HN 0.504 nan 8.380 nan 0.000 0.474 56 S N 0.958 116.642 115.700 -0.027 0.000 2.565 56 S HA 0.098 4.568 4.470 -0.000 0.000 0.274 56 S C 0.693 175.259 174.600 -0.056 0.000 1.309 56 S CA -0.432 57.752 58.200 -0.026 0.000 1.043 56 S CB 1.463 64.663 63.200 -0.001 0.000 0.939 56 S HN -0.034 nan 8.310 nan 0.000 0.504 57 D N 4.279 124.642 120.400 -0.062 0.000 2.106 57 D HA -0.067 4.572 4.640 -0.000 0.000 0.191 57 D C 2.095 178.288 176.300 -0.178 0.000 0.997 57 D CA 2.005 55.948 54.000 -0.096 0.000 0.834 57 D CB -0.949 39.805 40.800 -0.076 0.000 0.956 57 D HN 0.801 nan 8.370 nan 0.000 0.448 58 G N 0.004 108.661 108.800 -0.237 0.000 2.529 58 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.219 58 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.219 58 G C 1.878 176.491 174.900 -0.478 0.000 1.177 58 G CA 1.510 46.200 45.100 -0.684 0.000 0.773 58 G HN 0.277 nan 8.290 nan 0.000 0.573 59 S N -0.200 115.393 115.700 -0.179 0.000 2.387 59 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 59 S C 2.491 177.074 174.600 -0.029 0.000 1.035 59 S CA 1.232 59.413 58.200 -0.033 0.000 1.014 59 S CB -0.289 62.915 63.200 0.006 0.000 0.836 59 S HN 0.218 nan 8.310 nan 0.000 0.466 60 V N 1.995 121.849 119.914 -0.101 0.000 2.223 60 V HA -0.215 3.905 4.120 -0.000 0.000 0.244 60 V C 2.679 178.679 176.094 -0.157 0.000 1.045 60 V CA 1.711 63.941 62.300 -0.116 0.000 1.000 60 V CB -1.407 30.345 31.823 -0.119 0.000 0.635 60 V HN 0.541 nan 8.190 nan 0.000 0.445 61 A N -0.249 122.456 122.820 -0.192 0.000 1.985 61 A HA -0.303 4.017 4.320 -0.000 0.000 0.223 61 A C 2.120 179.592 177.584 -0.187 0.000 1.189 61 A CA 2.676 54.596 52.037 -0.195 0.000 0.658 61 A CB -0.724 18.143 19.000 -0.222 0.000 0.820 61 A HN 0.564 nan 8.150 nan 0.000 0.464 62 I N -2.254 118.208 120.570 -0.180 0.000 2.130 62 I HA -0.174 3.996 4.170 -0.000 0.000 0.234 62 I C 2.076 178.029 176.117 -0.273 0.000 1.067 62 I CA 1.586 62.762 61.300 -0.206 0.000 1.339 62 I CB -0.450 37.447 38.000 -0.171 0.000 1.073 62 I HN 0.379 nan 8.210 nan 0.000 0.405 63 H N 0.678 119.679 119.070 -0.115 0.000 2.547 63 H HA 0.336 4.892 4.556 -0.000 0.000 0.266 63 H C 0.705 175.839 175.328 -0.324 0.000 0.988 63 H CA 0.089 56.069 56.048 -0.114 0.000 1.147 63 H CB -0.230 29.538 29.762 0.011 0.000 1.365 63 H HN 0.249 nan 8.280 nan 0.000 0.589 64 A N 1.037 123.660 122.820 -0.328 0.000 2.545 64 A HA 0.369 4.689 4.320 -0.000 0.000 0.253 64 A C 1.503 178.675 177.584 -0.687 0.000 1.074 64 A CA 0.574 52.216 52.037 -0.658 0.000 0.760 64 A CB -0.824 17.948 19.000 -0.380 0.000 1.005 64 A HN 0.660 nan 8.150 nan 0.000 0.506 65 G N 2.066 110.140 108.800 -1.211 0.000 2.273 65 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.280 65 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.280 65 G C 0.225 175.047 174.900 -0.131 0.000 1.047 65 G CA 0.950 45.806 45.100 -0.407 0.000 0.869 65 G HN 0.897 nan 8.290 nan 0.000 0.502 66 E N -2.046 118.111 120.200 -0.072 0.000 3.777 66 E HA 0.101 4.450 4.350 -0.000 0.000 0.247 66 E C 2.069 178.789 176.600 0.200 0.000 1.256 66 E CA -0.119 56.317 56.400 0.061 0.000 1.786 66 E CB -0.014 29.673 29.700 -0.022 0.000 1.722 66 E HN 0.122 nan 8.360 nan 0.000 0.810 67 R N 1.674 122.345 120.500 0.285 0.000 2.133 67 R HA -0.094 4.245 4.340 -0.000 0.000 0.247 67 R C 1.966 178.450 176.300 0.307 0.000 1.151 67 R CA 1.577 57.891 56.100 0.356 0.000 0.971 67 R CB -0.450 30.119 30.300 0.449 0.000 0.866 67 R HN 0.179 nan 8.270 nan 0.000 0.447 68 L N -1.822 119.634 121.223 0.388 0.000 2.270 68 L HA 0.279 4.619 4.340 -0.000 0.000 0.210 68 L C 0.962 177.920 176.870 0.146 0.000 1.104 68 L CA 0.379 55.334 54.840 0.191 0.000 0.804 68 L CB 0.022 42.053 42.059 -0.048 0.000 0.937 68 L HN 0.418 nan 8.230 nan 0.000 0.450 69 G N -1.115 107.801 108.800 0.193 0.000 2.340 69 G HA2 0.246 4.206 3.960 -0.000 0.000 0.298 69 G HA3 0.246 4.206 3.960 -0.000 0.000 0.298 69 G C -0.478 174.501 174.900 0.133 0.000 1.498 69 G CA -0.658 44.519 45.100 0.128 0.000 0.847 69 G HN -0.147 nan 8.290 nan 0.000 0.594 70 R N -0.930 119.628 120.500 0.096 0.000 2.507 70 R HA 0.392 4.732 4.340 -0.000 0.000 0.230 70 R C 1.701 178.049 176.300 0.080 0.000 0.897 70 R CA 1.159 57.311 56.100 0.087 0.000 1.006 70 R CB 0.785 31.130 30.300 0.076 0.000 1.341 70 R HN 1.848 nan 8.270 nan 0.000 0.604 71 G N 1.301 110.140 108.800 0.065 0.000 2.213 71 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.236 71 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.236 71 G C 0.129 175.058 174.900 0.048 0.000 0.991 71 G CA 0.174 45.304 45.100 0.051 0.000 0.629 71 G HN 0.327 nan 8.290 nan 0.000 0.517 72 I N 2.320 122.925 120.570 0.059 0.000 2.833 72 I HA 0.479 4.649 4.170 -0.000 0.000 0.286 72 I C 0.527 176.673 176.117 0.048 0.000 1.287 72 I CA -0.929 60.404 61.300 0.055 0.000 1.046 72 I CB 0.592 38.633 38.000 0.069 0.000 1.612 72 I HN -0.013 nan 8.210 nan 0.000 0.585 73 V N 5.047 124.985 119.914 0.040 0.000 2.717 73 V HA -0.026 4.094 4.120 -0.000 0.000 0.302 73 V C 0.621 176.738 176.094 0.037 0.000 1.097 73 V CA 1.049 63.371 62.300 0.038 0.000 1.262 73 V CB -0.750 31.091 31.823 0.030 0.000 0.846 73 V HN 0.852 nan 8.190 nan 0.000 0.485 74 T N 0.320 114.897 114.554 0.040 0.000 2.957 74 T HA 0.369 4.718 4.350 -0.000 0.000 0.336 74 T C -0.385 174.338 174.700 0.038 0.000 1.462 74 T CA -0.474 61.648 62.100 0.036 0.000 1.073 74 T CB 1.847 70.737 68.868 0.038 0.000 1.319 74 T HN 0.704 nan 8.240 nan 0.000 0.485 75 D N 0.463 120.882 120.400 0.032 0.000 2.460 75 D HA 0.391 5.031 4.640 -0.000 0.000 0.229 75 D C 0.514 176.834 176.300 0.034 0.000 1.170 75 D CA -0.454 53.566 54.000 0.032 0.000 0.827 75 D CB -0.207 40.608 40.800 0.026 0.000 0.973 75 D HN 0.816 nan 8.370 nan 0.000 0.496 76 A N 0.047 122.889 122.820 0.037 0.000 2.312 76 A HA 0.527 4.846 4.320 -0.000 0.000 0.328 76 A C 1.072 178.684 177.584 0.047 0.000 1.158 76 A CA -0.729 51.330 52.037 0.037 0.000 0.821 76 A CB 0.806 19.827 19.000 0.034 0.000 1.170 76 A HN 0.092 nan 8.150 nan 0.000 0.490 77 I N 0.648 121.245 120.570 0.046 0.000 2.162 77 I HA -0.100 4.070 4.170 -0.000 0.000 0.238 77 I C 1.862 178.007 176.117 0.048 0.000 1.076 77 I CA 1.878 63.207 61.300 0.049 0.000 1.353 77 I CB -0.221 37.805 38.000 0.043 0.000 1.063 77 I HN 0.825 nan 8.210 nan 0.000 0.408 78 T N -1.829 112.761 114.554 0.060 0.000 2.788 78 T HA 0.149 4.499 4.350 -0.000 0.000 0.287 78 T C 0.301 175.067 174.700 0.110 0.000 1.007 78 T CA -0.590 61.565 62.100 0.091 0.000 1.005 78 T CB 0.673 69.643 68.868 0.169 0.000 1.012 78 T HN -0.003 nan 8.240 nan 0.000 0.530 79 T N 3.601 118.248 114.554 0.154 0.000 2.832 79 T HA 0.413 4.762 4.350 -0.000 0.000 0.296 79 T C -2.337 172.469 174.700 0.177 0.000 0.968 79 T CA -0.738 61.449 62.100 0.144 0.000 1.107 79 T CB 0.484 69.418 68.868 0.111 0.000 0.916 79 T HN 0.523 nan 8.240 nan 0.000 0.517 80 P HA 0.253 nan 4.420 nan 0.000 0.281 80 P C -0.790 176.520 177.300 0.017 0.000 1.252 80 P CA -0.514 62.603 63.100 0.029 0.000 0.778 80 P CB 0.451 32.164 31.700 0.022 0.000 0.895 81 V N 4.767 124.645 119.914 -0.060 0.000 2.397 81 V HA 0.040 4.160 4.120 -0.000 0.000 0.262 81 V C 0.575 176.637 176.094 -0.053 0.000 1.047 81 V CA -0.269 61.990 62.300 -0.067 0.000 1.003 81 V CB 0.590 32.311 31.823 -0.169 0.000 1.037 81 V HN 0.270 nan 8.190 nan 0.000 0.480 82 V N 5.738 125.634 119.914 -0.029 0.000 2.353 82 V HA 0.236 4.356 4.120 -0.000 0.000 0.264 82 V C 0.671 176.728 176.094 -0.062 0.000 1.049 82 V CA -0.380 61.902 62.300 -0.030 0.000 0.896 82 V CB 0.822 32.650 31.823 0.008 0.000 1.025 82 V HN 0.811 nan 8.190 nan 0.000 0.475 83 N N 3.510 122.165 118.700 -0.075 0.000 3.229 83 N HA 0.184 4.924 4.740 -0.000 0.000 0.275 83 N C -0.110 175.326 175.510 -0.124 0.000 1.225 83 N CA 0.125 53.117 53.050 -0.095 0.000 1.119 83 N CB 1.197 39.634 38.487 -0.083 0.000 1.392 83 N HN 0.649 nan 8.380 nan 0.000 0.520 84 T N -1.073 113.374 114.554 -0.178 0.000 2.893 84 T HA 0.293 4.643 4.350 -0.000 0.000 0.291 84 T C 1.037 175.535 174.700 -0.337 0.000 1.028 84 T CA -0.546 61.395 62.100 -0.265 0.000 0.995 84 T CB 0.948 69.587 68.868 -0.382 0.000 1.051 84 T HN 0.247 nan 8.240 nan 0.000 0.470 85 S N 1.808 117.325 115.700 -0.306 0.000 2.524 85 S HA 0.666 5.136 4.470 -0.000 0.000 0.215 85 S C 0.480 174.878 174.600 -0.337 0.000 0.986 85 S CA 0.087 58.098 58.200 -0.316 0.000 0.911 85 S CB 0.172 63.265 63.200 -0.178 0.000 0.805 85 S HN 1.082 nan 8.310 nan 0.000 0.501 86 A N 0.168 122.753 122.820 -0.391 0.000 2.601 86 A HA 0.715 5.035 4.320 -0.000 0.000 0.291 86 A C -2.155 175.105 177.584 -0.540 0.000 1.075 86 A CA -0.900 50.990 52.037 -0.244 0.000 0.671 86 A CB 0.603 19.653 19.000 0.084 0.000 1.277 86 A HN 0.305 nan 8.150 nan 0.000 0.417 87 Y N -0.071 120.253 120.300 0.040 0.000 2.409 87 Y HA 0.614 5.164 4.550 -0.000 0.000 0.343 87 Y C 0.015 175.801 175.900 -0.190 0.000 0.973 87 Y CA -0.717 57.309 58.100 -0.123 0.000 1.064 87 Y CB 1.573 39.889 38.460 -0.240 0.000 1.207 87 Y HN 0.775 nan 8.280 nan 0.000 0.452 88 F N 0.221 120.090 119.950 -0.136 0.000 2.410 88 F HA 0.914 5.441 4.527 -0.000 0.000 0.324 88 F C -1.520 174.007 175.800 -0.455 0.000 1.093 88 F CA -1.779 56.146 58.000 -0.125 0.000 1.028 88 F CB 0.816 39.814 39.000 -0.004 0.000 1.309 88 F HN 0.170 nan 8.300 nan 0.000 0.499 89 F N 0.088 120.221 119.950 0.305 0.000 2.588 89 F HA 0.407 4.933 4.527 -0.000 0.000 0.314 89 F C 0.878 176.866 175.800 0.314 0.000 1.069 89 F CA -1.015 57.084 58.000 0.166 0.000 0.931 89 F CB 1.571 40.629 39.000 0.096 0.000 1.260 89 F HN 0.438 nan 8.300 nan 0.000 0.465 90 N N 1.132 120.062 118.700 0.383 0.000 2.354 90 N HA -0.049 4.691 4.740 -0.000 0.000 0.179 90 N C -0.412 175.223 175.510 0.209 0.000 1.021 90 N CA 0.848 54.070 53.050 0.286 0.000 0.887 90 N CB 0.136 38.746 38.487 0.205 0.000 0.974 90 N HN 0.650 nan 8.380 nan 0.000 0.437 91 K N -2.427 118.098 120.400 0.208 0.000 2.587 91 K HA 0.331 4.651 4.320 -0.000 0.000 0.276 91 K C 0.173 176.836 176.600 0.105 0.000 0.956 91 K CA -0.598 55.769 56.287 0.134 0.000 0.857 91 K CB 0.678 33.236 32.500 0.096 0.000 1.431 91 K HN -0.352 nan 8.250 nan 0.000 0.420 92 T N 0.077 114.665 114.554 0.056 0.000 2.680 92 T HA -0.320 4.029 4.350 -0.000 0.000 0.268 92 T C 1.860 176.562 174.700 0.003 0.000 1.033 92 T CA 2.395 64.499 62.100 0.006 0.000 1.152 92 T CB -0.452 68.417 68.868 0.002 0.000 0.859 92 T HN 0.741 nan 8.240 nan 0.000 0.452 93 S N 1.530 117.247 115.700 0.029 0.000 2.380 93 S HA -0.306 4.164 4.470 -0.000 0.000 0.229 93 S C 1.975 176.603 174.600 0.046 0.000 1.050 93 S CA 2.095 60.314 58.200 0.032 0.000 1.100 93 S CB -0.514 62.710 63.200 0.041 0.000 0.984 93 S HN 0.683 nan 8.310 nan 0.000 0.434 94 E N 0.591 120.843 120.200 0.086 0.000 2.038 94 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 94 E C 2.187 178.872 176.600 0.142 0.000 1.000 94 E CA 1.343 57.828 56.400 0.142 0.000 0.803 94 E CB -0.453 29.375 29.700 0.213 0.000 0.750 94 E HN 0.497 nan 8.360 nan 0.000 0.448 95 L N 1.574 122.795 121.223 -0.003 0.000 2.021 95 L HA -0.241 4.098 4.340 -0.000 0.000 0.215 95 L C 2.065 178.884 176.870 -0.085 0.000 1.074 95 L CA 1.675 56.294 54.840 -0.367 0.000 0.760 95 L CB -0.535 41.160 42.059 -0.607 0.000 0.889 95 L HN 0.138 nan 8.230 nan 0.000 0.433 96 I N -0.440 120.097 120.570 -0.055 0.000 2.099 96 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 96 I C 2.259 178.369 176.117 -0.011 0.000 1.066 96 I CA 1.656 62.931 61.300 -0.041 0.000 1.324 96 I CB -0.621 37.362 38.000 -0.028 0.000 1.037 96 I HN 0.316 nan 8.210 nan 0.000 0.401 97 D N 0.608 121.030 120.400 0.037 0.000 2.160 97 D HA -0.285 4.355 4.640 -0.000 0.000 0.189 97 D C 1.901 178.246 176.300 0.075 0.000 1.003 97 D CA 1.776 55.810 54.000 0.056 0.000 0.846 97 D CB -0.631 40.223 40.800 0.090 0.000 0.949 97 D HN 0.318 nan 8.370 nan 0.000 0.446 98 F N 2.086 122.053 119.950 0.028 0.000 2.043 98 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 98 F C 1.988 177.796 175.800 0.013 0.000 1.121 98 F CA 1.606 59.636 58.000 0.051 0.000 1.199 98 F CB -0.280 38.826 39.000 0.177 0.000 0.968 98 F HN -0.220 nan 8.300 nan 0.000 0.478 99 K N 0.687 120.774 120.400 -0.522 0.000 2.160 99 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 99 K C 1.593 177.974 176.600 -0.366 0.000 1.047 99 K CA 1.678 57.605 56.287 -0.600 0.000 0.930 99 K CB -0.580 31.753 32.500 -0.278 0.000 0.720 99 K HN 0.571 nan 8.250 nan 0.000 0.450 100 E N 0.655 120.727 120.200 -0.213 0.000 2.403 100 E HA 0.003 4.352 4.350 -0.000 0.000 0.188 100 E C -0.442 176.090 176.600 -0.112 0.000 1.056 100 E CA -0.139 56.181 56.400 -0.133 0.000 0.892 100 E CB 0.173 29.828 29.700 -0.075 0.000 1.049 100 E HN 0.025 nan 8.360 nan 0.000 0.465 101 K N 0.255 120.563 120.400 -0.152 0.000 3.125 101 K HA -0.213 4.107 4.320 -0.000 0.000 0.268 101 K C 0.634 177.220 176.600 -0.024 0.000 1.078 101 K CA 0.388 56.623 56.287 -0.086 0.000 0.775 101 K CB -1.072 31.381 32.500 -0.078 0.000 1.253 101 K HN 0.097 nan 8.250 nan 0.000 0.486 102 R N -0.707 119.796 120.500 0.004 0.000 2.419 102 R HA 0.203 4.543 4.340 -0.000 0.000 0.235 102 R C 0.553 176.884 176.300 0.052 0.000 0.899 102 R CA -0.132 55.981 56.100 0.022 0.000 1.048 102 R CB 0.684 30.994 30.300 0.018 0.000 1.182 102 R HN 0.147 nan 8.270 nan 0.000 0.544 103 R N -0.153 120.407 120.500 0.101 0.000 2.836 103 R HA 0.591 4.931 4.340 -0.000 0.000 0.269 103 R C -1.848 174.552 176.300 0.166 0.000 1.010 103 R CA -0.539 55.635 56.100 0.123 0.000 0.930 103 R CB 2.125 32.527 30.300 0.170 0.000 1.218 103 R HN 0.022 nan 8.270 nan 0.000 0.473 104 A N 1.225 124.075 122.820 0.050 0.000 2.303 104 A HA 0.642 4.962 4.320 -0.000 0.000 0.320 104 A C -1.068 176.362 177.584 -0.256 0.000 1.192 104 A CA -0.381 51.631 52.037 -0.043 0.000 0.821 104 A CB 1.553 20.476 19.000 -0.129 0.000 1.188 104 A HN 0.523 nan 8.150 nan 0.000 0.492 105 S N 0.867 116.329 115.700 -0.398 0.000 2.543 105 S HA 0.530 5.000 4.470 -0.000 0.000 0.274 105 S C -0.422 173.743 174.600 -0.725 0.000 1.149 105 S CA -0.481 57.253 58.200 -0.777 0.000 0.866 105 S CB 0.372 63.000 63.200 -0.953 0.000 1.111 105 S HN 0.492 nan 8.310 nan 0.000 0.457 106 F N 2.270 121.879 119.950 -0.567 0.000 2.456 106 F HA 0.228 4.755 4.527 -0.000 0.000 0.298 106 F C 2.046 177.785 175.800 -0.101 0.000 1.104 106 F CA 1.115 58.876 58.000 -0.399 0.000 1.435 106 F CB -0.241 38.258 39.000 -0.836 0.000 1.078 106 F HN 0.967 nan 8.300 nan 0.000 0.546 107 E N -0.936 119.246 120.200 -0.031 0.000 4.153 107 E HA -0.399 3.951 4.350 -0.000 0.000 0.193 107 E C -0.256 176.694 176.600 0.584 0.000 1.249 107 E CA 1.693 58.260 56.400 0.279 0.000 2.292 107 E CB -1.321 28.631 29.700 0.419 0.000 1.844 107 E HN 0.278 nan 8.360 nan 0.000 0.356 108 Y N 0.276 120.781 120.300 0.341 0.000 2.509 108 Y HA 0.569 5.119 4.550 -0.000 0.000 0.341 108 Y C 1.042 176.980 175.900 0.063 0.000 1.038 108 Y CA -0.084 58.050 58.100 0.058 0.000 1.089 108 Y CB 1.840 40.068 38.460 -0.386 0.000 1.241 108 Y HN 0.242 nan 8.280 nan 0.000 0.468 109 G N 2.769 111.264 108.800 -0.508 0.000 2.448 109 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.219 109 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.219 109 G C 1.458 176.114 174.900 -0.406 0.000 1.127 109 G CA 0.330 45.206 45.100 -0.374 0.000 0.766 109 G HN 0.627 nan 8.290 nan 0.000 0.552 110 R N -0.895 119.192 120.500 -0.688 0.000 2.280 110 R HA 0.004 4.344 4.340 -0.000 0.000 0.207 110 R C 1.164 177.356 176.300 -0.179 0.000 1.043 110 R CA 0.570 56.423 56.100 -0.413 0.000 1.006 110 R CB -0.025 30.040 30.300 -0.392 0.000 0.885 110 R HN 0.484 nan 8.270 nan 0.000 0.467 111 Y N -1.735 118.500 120.300 -0.107 0.000 2.481 111 Y HA 0.407 4.957 4.550 -0.000 0.000 0.258 111 Y C 1.041 176.995 175.900 0.090 0.000 1.103 111 Y CA 0.085 58.025 58.100 -0.267 0.000 1.287 111 Y CB 0.834 39.129 38.460 -0.274 0.000 1.108 111 Y HN 0.048 nan 8.280 nan 0.000 0.529 112 G N -0.223 108.658 108.800 0.135 0.000 2.325 112 G HA2 0.299 4.259 3.960 -0.000 0.000 0.297 112 G HA3 0.299 4.259 3.960 -0.000 0.000 0.297 112 G C -2.119 172.372 174.900 -0.683 0.000 1.448 112 G CA -0.919 44.122 45.100 -0.099 0.000 0.838 112 G HN -0.007 nan 8.290 nan 0.000 0.579 113 N N 0.291 118.366 118.700 -1.043 0.000 2.431 113 N HA 0.426 5.166 4.740 -0.000 0.000 0.275 113 N C -2.103 172.950 175.510 -0.762 0.000 1.091 113 N CA -1.457 51.069 53.050 -0.873 0.000 0.922 113 N CB 3.208 41.514 38.487 -0.301 0.000 1.666 113 N HN 0.139 nan 8.380 nan 0.000 0.484 114 P HA -0.101 nan 4.420 nan 0.000 0.216 114 P C 1.121 178.405 177.300 -0.026 0.000 1.150 114 P CA 1.473 64.537 63.100 -0.059 0.000 0.837 114 P CB 0.236 31.995 31.700 0.099 0.000 0.786 115 T N -1.782 112.744 114.554 -0.046 0.000 3.085 115 T HA 0.018 4.368 4.350 -0.000 0.000 0.263 115 T C 1.448 176.138 174.700 -0.017 0.000 1.127 115 T CA 1.357 63.457 62.100 -0.001 0.000 1.103 115 T CB -0.454 68.424 68.868 0.017 0.000 0.921 115 T HN 0.115 nan 8.240 nan 0.000 0.510 116 T N 0.806 115.321 114.554 -0.066 0.000 3.004 116 T HA 0.028 4.378 4.350 -0.000 0.000 0.243 116 T C 2.119 176.799 174.700 -0.033 0.000 1.020 116 T CA 1.049 63.115 62.100 -0.055 0.000 1.145 116 T CB -0.333 68.489 68.868 -0.077 0.000 0.876 116 T HN 0.361 nan 8.240 nan 0.000 0.449 117 V N 1.300 121.199 119.914 -0.024 0.000 2.370 117 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 117 V C 2.291 178.400 176.094 0.026 0.000 1.068 117 V CA 1.582 63.907 62.300 0.041 0.000 1.061 117 V CB -1.733 30.170 31.823 0.134 0.000 0.656 117 V HN 0.288 nan 8.190 nan 0.000 0.455 118 V N 0.464 120.386 119.914 0.013 0.000 2.214 118 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 118 V C 2.591 178.658 176.094 -0.044 0.000 1.051 118 V CA 2.659 64.953 62.300 -0.010 0.000 1.003 118 V CB -0.922 30.892 31.823 -0.015 0.000 0.635 118 V HN 0.631 nan 8.190 nan 0.000 0.447 119 L N 0.039 121.229 121.223 -0.054 0.000 2.089 119 L HA -0.230 4.109 4.340 -0.000 0.000 0.213 119 L C 2.266 179.101 176.870 -0.059 0.000 1.079 119 L CA 2.088 56.884 54.840 -0.073 0.000 0.758 119 L CB -0.850 41.167 42.059 -0.071 0.000 0.891 119 L HN 0.433 nan 8.230 nan 0.000 0.433 120 E N -0.439 119.741 120.200 -0.033 0.000 2.012 120 E HA -0.246 4.104 4.350 -0.000 0.000 0.197 120 E C 2.021 178.608 176.600 -0.021 0.000 1.007 120 E CA 1.776 58.165 56.400 -0.018 0.000 0.816 120 E CB -0.171 29.537 29.700 0.012 0.000 0.762 120 E HN 0.649 nan 8.360 nan 0.000 0.451 121 E N 0.717 120.910 120.200 -0.012 0.000 2.085 121 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 121 E C 2.099 178.660 176.600 -0.065 0.000 0.994 121 E CA 0.937 57.329 56.400 -0.013 0.000 0.801 121 E CB -0.141 29.566 29.700 0.013 0.000 0.743 121 E HN 0.122 nan 8.360 nan 0.000 0.453 122 K N 1.121 121.458 120.400 -0.105 0.000 1.987 122 K HA -0.196 4.124 4.320 -0.000 0.000 0.216 122 K C 2.194 178.722 176.600 -0.121 0.000 1.051 122 K CA 1.616 57.811 56.287 -0.154 0.000 0.942 122 K CB -0.231 32.176 32.500 -0.154 0.000 0.722 122 K HN 0.042 nan 8.250 nan 0.000 0.444 123 I N 0.790 121.301 120.570 -0.099 0.000 2.248 123 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 123 I C 2.341 178.420 176.117 -0.063 0.000 1.107 123 I CA 1.069 62.314 61.300 -0.092 0.000 1.373 123 I CB -0.233 37.716 38.000 -0.085 0.000 1.055 123 I HN 0.261 nan 8.210 nan 0.000 0.418 124 S N 0.582 116.257 115.700 -0.042 0.000 2.353 124 S HA -0.240 4.229 4.470 -0.000 0.000 0.222 124 S C 2.277 176.865 174.600 -0.019 0.000 1.035 124 S CA 1.543 59.733 58.200 -0.016 0.000 1.025 124 S CB -0.387 62.814 63.200 0.001 0.000 0.902 124 S HN 0.576 nan 8.310 nan 0.000 0.440 125 A N 1.475 124.274 122.820 -0.035 0.000 1.873 125 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 125 A C 2.149 179.706 177.584 -0.045 0.000 1.193 125 A CA 1.469 53.486 52.037 -0.033 0.000 0.629 125 A CB -0.933 18.018 19.000 -0.080 0.000 0.826 125 A HN 0.453 nan 8.150 nan 0.000 0.447 126 L N -0.593 120.588 121.223 -0.071 0.000 1.955 126 L HA -0.195 4.145 4.340 -0.000 0.000 0.213 126 L C 2.536 179.379 176.870 -0.046 0.000 1.072 126 L CA 1.800 56.596 54.840 -0.073 0.000 0.755 126 L CB -0.664 41.334 42.059 -0.101 0.000 0.888 126 L HN 0.438 nan 8.230 nan 0.000 0.432 127 E N 0.091 120.271 120.200 -0.035 0.000 2.463 127 E HA -0.096 4.254 4.350 -0.000 0.000 0.201 127 E C 1.185 177.788 176.600 0.006 0.000 1.045 127 E CA 0.789 57.189 56.400 -0.000 0.000 0.872 127 E CB -0.253 29.463 29.700 0.027 0.000 0.797 127 E HN 0.640 nan 8.360 nan 0.000 0.538 128 G N 1.393 110.191 108.800 -0.003 0.000 2.273 128 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.280 128 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.280 128 G C 0.342 175.251 174.900 0.015 0.000 1.047 128 G CA 0.427 45.529 45.100 0.005 0.000 0.869 128 G HN 0.506 nan 8.290 nan 0.000 0.502 129 A N -1.149 121.681 122.820 0.016 0.000 2.242 129 A HA 0.849 5.169 4.320 -0.000 0.000 0.304 129 A C 1.069 178.667 177.584 0.023 0.000 1.100 129 A CA 0.603 52.654 52.037 0.023 0.000 0.860 129 A CB 0.766 19.782 19.000 0.026 0.000 1.168 129 A HN 0.372 nan 8.150 nan 0.000 0.503 130 E N -0.979 119.235 120.200 0.025 0.000 2.140 130 E HA 0.118 4.468 4.350 -0.000 0.000 0.191 130 E C 0.133 176.748 176.600 0.025 0.000 0.973 130 E CA 0.912 57.327 56.400 0.024 0.000 0.829 130 E CB 0.234 29.947 29.700 0.022 0.000 0.781 130 E HN 0.589 nan 8.360 nan 0.000 0.466 131 S N -0.980 114.735 115.700 0.024 0.000 2.543 131 S HA 0.343 4.812 4.470 -0.000 0.000 0.274 131 S C -1.154 173.456 174.600 0.018 0.000 1.149 131 S CA -0.828 57.386 58.200 0.024 0.000 0.866 131 S CB 1.853 65.068 63.200 0.025 0.000 1.111 131 S HN -0.020 nan 8.310 nan 0.000 0.457 132 T N 3.287 117.850 114.554 0.014 0.000 2.907 132 T HA 0.729 5.078 4.350 -0.000 0.000 0.292 132 T C -1.298 173.398 174.700 -0.007 0.000 1.043 132 T CA -0.496 61.606 62.100 0.004 0.000 1.003 132 T CB 1.455 70.321 68.868 -0.002 0.000 1.084 132 T HN 0.649 nan 8.240 nan 0.000 0.483 133 L N 1.999 123.205 121.223 -0.029 0.000 2.354 133 L HA 0.791 5.131 4.340 -0.000 0.000 0.269 133 L C -1.841 174.975 176.870 -0.091 0.000 1.005 133 L CA -0.759 54.040 54.840 -0.068 0.000 0.819 133 L CB 1.550 43.540 42.059 -0.115 0.000 1.311 133 L HN 0.580 nan 8.230 nan 0.000 0.423 134 L N 4.411 125.565 121.223 -0.115 0.000 2.372 134 L HA 0.523 4.863 4.340 -0.000 0.000 0.274 134 L C -0.454 176.332 176.870 -0.141 0.000 0.988 134 L CA -0.143 54.638 54.840 -0.100 0.000 0.833 134 L CB 1.760 43.788 42.059 -0.051 0.000 1.236 134 L HN 0.679 nan 8.230 nan 0.000 0.410 135 M N 1.230 120.752 119.600 -0.130 0.000 2.531 135 M HA 0.492 4.972 4.480 -0.000 0.000 0.262 135 M C 1.168 177.460 176.300 -0.013 0.000 1.168 135 M CA 0.109 55.360 55.300 -0.083 0.000 0.926 135 M CB 0.923 33.470 32.600 -0.088 0.000 1.445 135 M HN 0.545 nan 8.290 nan 0.000 0.531 136 A N -0.476 122.357 122.820 0.022 0.000 2.123 136 A HA 0.334 4.654 4.320 -0.000 0.000 0.214 136 A C 0.490 178.060 177.584 -0.024 0.000 1.152 136 A CA 1.100 53.141 52.037 0.006 0.000 0.728 136 A CB -0.308 18.705 19.000 0.021 0.000 0.814 136 A HN 0.762 nan 8.150 nan 0.000 0.464 137 S N -4.114 111.567 115.700 -0.033 0.000 2.578 137 S HA 0.472 4.942 4.470 -0.000 0.000 0.272 137 S C 0.943 175.506 174.600 -0.061 0.000 1.145 137 S CA 0.281 58.449 58.200 -0.054 0.000 0.835 137 S CB 0.568 63.739 63.200 -0.049 0.000 1.104 137 S HN 0.896 nan 8.310 nan 0.000 0.458 138 G N 2.003 110.756 108.800 -0.078 0.000 2.586 138 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 138 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 138 G C 1.361 176.223 174.900 -0.064 0.000 1.216 138 G CA 1.598 46.654 45.100 -0.073 0.000 0.786 138 G HN 0.648 nan 8.290 nan 0.000 0.583 139 M N 0.200 119.768 119.600 -0.052 0.000 2.146 139 M HA -0.157 4.323 4.480 -0.000 0.000 0.256 139 M C 2.661 178.894 176.300 -0.112 0.000 1.075 139 M CA 0.968 56.235 55.300 -0.055 0.000 1.082 139 M CB -1.723 30.872 32.600 -0.009 0.000 1.355 139 M HN 0.444 nan 8.290 nan 0.000 0.402 140 C N -0.124 119.131 119.300 -0.075 0.000 2.413 140 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 140 C C 2.846 177.778 174.990 -0.097 0.000 1.228 140 C CA 1.438 60.418 59.018 -0.064 0.000 1.731 140 C CB -1.359 26.371 27.740 -0.016 0.000 2.042 140 C HN 0.635 nan 8.230 nan 0.000 0.468 141 A N 1.053 123.818 122.820 -0.092 0.000 1.852 141 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 141 A C 2.331 179.829 177.584 -0.143 0.000 1.215 141 A CA 3.473 55.450 52.037 -0.101 0.000 0.641 141 A CB -1.469 17.489 19.000 -0.071 0.000 0.838 141 A HN 0.809 nan 8.150 nan 0.000 0.450 142 S N -0.368 115.233 115.700 -0.164 0.000 2.380 142 S HA -0.265 4.205 4.470 -0.000 0.000 0.229 142 S C 1.934 176.279 174.600 -0.426 0.000 1.050 142 S CA 2.132 60.162 58.200 -0.284 0.000 1.100 142 S CB -1.507 61.531 63.200 -0.270 0.000 0.984 142 S HN 0.659 nan 8.310 nan 0.000 0.434 143 T N 2.730 116.972 114.554 -0.520 0.000 2.544 143 T HA -0.160 4.190 4.350 -0.000 0.000 0.264 143 T C 1.987 176.496 174.700 -0.319 0.000 1.096 143 T CA 1.913 63.573 62.100 -0.734 0.000 1.181 143 T CB -0.911 67.652 68.868 -0.508 0.000 0.864 143 T HN 0.263 nan 8.240 nan 0.000 0.415 144 V N 2.361 122.180 119.914 -0.157 0.000 2.219 144 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 144 V C 2.524 178.586 176.094 -0.054 0.000 1.053 144 V CA 2.374 64.647 62.300 -0.045 0.000 1.009 144 V CB -0.832 30.990 31.823 -0.002 0.000 0.636 144 V HN 0.510 nan 8.190 nan 0.000 0.445 145 M N -0.530 119.015 119.600 -0.092 0.000 2.103 145 M HA -0.272 4.208 4.480 -0.000 0.000 0.255 145 M C 2.147 178.400 176.300 -0.078 0.000 1.074 145 M CA 2.282 57.533 55.300 -0.082 0.000 1.090 145 M CB -0.486 32.052 32.600 -0.103 0.000 1.325 145 M HN 0.331 nan 8.290 nan 0.000 0.403 146 L N 0.053 121.200 121.223 -0.126 0.000 1.961 146 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 146 L C 2.513 179.401 176.870 0.031 0.000 1.072 146 L CA 1.247 56.049 54.840 -0.063 0.000 0.749 146 L CB -0.880 41.158 42.059 -0.035 0.000 0.889 146 L HN 0.348 nan 8.230 nan 0.000 0.432 147 L N -0.322 120.954 121.223 0.088 0.000 2.263 147 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 147 L C 2.623 179.525 176.870 0.054 0.000 1.111 147 L CA 1.057 55.960 54.840 0.105 0.000 0.773 147 L CB -0.617 41.528 42.059 0.143 0.000 0.906 147 L HN 0.320 nan 8.230 nan 0.000 0.439 148 A N -0.507 122.331 122.820 0.030 0.000 1.911 148 A HA 0.061 4.381 4.320 -0.000 0.000 0.212 148 A C 2.100 179.693 177.584 0.016 0.000 1.189 148 A CA 0.657 52.706 52.037 0.021 0.000 0.639 148 A CB -0.184 18.823 19.000 0.011 0.000 0.839 148 A HN 0.325 nan 8.150 nan 0.000 0.449 149 L N -0.173 121.057 121.223 0.011 0.000 2.221 149 L HA 0.087 4.427 4.340 -0.000 0.000 0.202 149 L C 0.244 177.127 176.870 0.022 0.000 1.074 149 L CA 0.067 54.916 54.840 0.014 0.000 0.795 149 L CB -0.379 41.688 42.059 0.012 0.000 0.960 149 L HN 0.035 nan 8.230 nan 0.000 0.458 150 V N 1.784 121.711 119.914 0.022 0.000 2.421 150 V HA 0.134 4.254 4.120 -0.000 0.000 0.271 150 V C -1.947 174.165 176.094 0.030 0.000 1.031 150 V CA -1.323 60.994 62.300 0.028 0.000 1.032 150 V CB -0.401 31.436 31.823 0.024 0.000 1.009 150 V HN 0.043 nan 8.190 nan 0.000 0.477 151 P HA 0.280 nan 4.420 nan 0.000 0.273 151 P C -0.150 177.167 177.300 0.028 0.000 1.250 151 P CA -0.329 62.788 63.100 0.028 0.000 0.793 151 P CB 0.504 32.222 31.700 0.029 0.000 1.011 152 A N 0.800 123.633 122.820 0.023 0.000 2.477 152 A HA 0.434 4.753 4.320 -0.000 0.000 0.246 152 A C 1.474 179.073 177.584 0.025 0.000 1.078 152 A CA 0.583 52.631 52.037 0.019 0.000 0.770 152 A CB -1.491 17.517 19.000 0.014 0.000 1.011 152 A HN 0.875 nan 8.150 nan 0.000 0.494 153 G N 1.599 110.415 108.800 0.026 0.000 2.189 153 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.267 153 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.267 153 G C 0.936 175.871 174.900 0.057 0.000 0.975 153 G CA 0.851 45.972 45.100 0.036 0.000 0.644 153 G HN 1.898 nan 8.290 nan 0.000 0.537 154 G N -1.063 107.774 108.800 0.061 0.000 2.634 154 G HA2 0.511 4.471 3.960 -0.000 0.000 0.255 154 G HA3 0.511 4.471 3.960 -0.000 0.000 0.255 154 G C -0.337 174.647 174.900 0.140 0.000 1.205 154 G CA 0.237 45.390 45.100 0.088 0.000 0.884 154 G HN 0.717 nan 8.290 nan 0.000 0.549 155 H N -1.041 118.055 119.070 0.044 0.000 2.573 155 H HA 0.705 5.260 4.556 -0.000 0.000 0.351 155 H C -0.632 174.741 175.328 0.075 0.000 1.163 155 H CA -0.882 55.199 56.048 0.055 0.000 1.205 155 H CB 1.573 31.368 29.762 0.056 0.000 1.605 155 H HN 0.423 nan 8.280 nan 0.000 0.525 156 I N 3.769 124.033 120.570 -0.510 0.000 2.969 156 I HA 0.533 4.702 4.170 -0.000 0.000 0.307 156 I C -1.578 174.364 176.117 -0.291 0.000 1.149 156 I CA -1.002 60.154 61.300 -0.241 0.000 1.008 156 I CB 2.023 39.961 38.000 -0.103 0.000 1.232 156 I HN 0.404 nan 8.210 nan 0.000 0.435 157 V N 4.375 124.305 119.914 0.027 0.000 2.483 157 V HA 0.575 4.695 4.120 -0.000 0.000 0.297 157 V C -0.061 176.168 176.094 0.226 0.000 1.027 157 V CA -0.313 62.097 62.300 0.185 0.000 0.855 157 V CB 1.585 33.634 31.823 0.376 0.000 0.995 157 V HN 0.892 nan 8.190 nan 0.000 0.424 158 T N 0.234 114.884 114.554 0.161 0.000 2.864 158 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 158 T C 0.035 174.817 174.700 0.137 0.000 1.082 158 T CA -0.226 61.918 62.100 0.073 0.000 1.009 158 T CB 2.059 70.999 68.868 0.120 0.000 1.234 158 T HN 0.770 nan 8.240 nan 0.000 0.526 159 T N -1.704 112.891 114.554 0.069 0.000 2.862 159 T HA 0.406 4.756 4.350 -0.000 0.000 0.276 159 T C 1.636 176.374 174.700 0.063 0.000 0.974 159 T CA 0.175 62.334 62.100 0.099 0.000 0.966 159 T CB 0.700 69.612 68.868 0.073 0.000 1.072 159 T HN 1.011 nan 8.240 nan 0.000 0.538 160 T N -2.516 112.079 114.554 0.069 0.000 3.014 160 T HA 0.050 4.399 4.350 -0.000 0.000 0.263 160 T C 0.741 175.401 174.700 -0.067 0.000 1.078 160 T CA 0.697 62.810 62.100 0.021 0.000 1.135 160 T CB -0.616 68.331 68.868 0.131 0.000 0.895 160 T HN 0.596 nan 8.240 nan 0.000 0.480 161 D N 1.061 121.472 120.400 0.017 0.000 3.085 161 D HA 0.313 4.953 4.640 -0.000 0.000 0.243 161 D C -0.424 175.890 176.300 0.023 0.000 1.232 161 D CA -0.220 53.798 54.000 0.031 0.000 0.913 161 D CB -0.668 40.194 40.800 0.104 0.000 1.108 161 D HN 0.400 nan 8.370 nan 0.000 0.468 162 C N 0.849 120.144 119.300 -0.007 0.000 2.580 162 C HA 0.192 4.652 4.460 -0.000 0.000 0.371 162 C C 0.133 175.187 174.990 0.105 0.000 1.308 162 C CA -0.735 58.317 59.018 0.057 0.000 2.428 162 C CB -0.004 27.765 27.740 0.048 0.000 2.529 162 C HN 0.452 nan 8.230 nan 0.000 0.657 163 Y N 2.749 123.090 120.300 0.068 0.000 2.359 163 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 163 Y C 1.306 177.232 175.900 0.043 0.000 1.058 163 Y CA -0.360 57.786 58.100 0.076 0.000 1.244 163 Y CB 0.183 38.702 38.460 0.098 0.000 1.187 163 Y HN 0.769 nan 8.280 nan 0.000 0.510 164 R N 3.965 124.166 120.500 -0.497 0.000 2.307 164 R HA -0.366 3.973 4.340 -0.000 0.000 0.224 164 R C 1.826 177.733 176.300 -0.656 0.000 1.106 164 R CA 2.992 58.739 56.100 -0.587 0.000 0.840 164 R CB -0.583 29.332 30.300 -0.641 0.000 0.952 164 R HN 0.858 nan 8.270 nan 0.000 0.401 165 K N -1.174 118.614 120.400 -1.020 0.000 2.044 165 K HA -0.098 4.222 4.320 -0.000 0.000 0.210 165 K C 2.154 178.598 176.600 -0.260 0.000 1.049 165 K CA 2.346 58.330 56.287 -0.505 0.000 0.927 165 K CB -0.662 31.647 32.500 -0.319 0.000 0.713 165 K HN 0.426 nan 8.250 nan 0.000 0.443 166 T N 0.298 114.697 114.554 -0.258 0.000 2.737 166 T HA -0.212 4.138 4.350 -0.000 0.000 0.269 166 T C 1.793 176.511 174.700 0.030 0.000 1.040 166 T CA 1.723 63.832 62.100 0.015 0.000 1.142 166 T CB -0.228 68.761 68.868 0.202 0.000 0.861 166 T HN 0.143 nan 8.240 nan 0.000 0.456 167 R N 0.955 121.427 120.500 -0.047 0.000 2.075 167 R HA 0.043 4.383 4.340 -0.000 0.000 0.230 167 R C 2.285 178.595 176.300 0.016 0.000 1.140 167 R CA 1.460 57.552 56.100 -0.013 0.000 0.928 167 R CB -1.032 29.226 30.300 -0.070 0.000 0.834 167 R HN 0.410 nan 8.270 nan 0.000 0.429 168 I N 0.115 120.672 120.570 -0.022 0.000 2.121 168 I HA -0.394 3.776 4.170 -0.000 0.000 0.243 168 I C 2.188 178.331 176.117 0.044 0.000 1.047 168 I CA 2.069 63.368 61.300 -0.001 0.000 1.308 168 I CB -0.517 37.468 38.000 -0.026 0.000 1.015 168 I HN 0.204 nan 8.210 nan 0.000 0.410 169 F N 1.619 121.530 119.950 -0.065 0.000 2.043 169 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 169 F C 2.374 178.143 175.800 -0.051 0.000 1.118 169 F CA 2.052 60.019 58.000 -0.054 0.000 1.202 169 F CB -0.321 38.643 39.000 -0.061 0.000 0.965 169 F HN -0.086 nan 8.300 nan 0.000 0.482 170 I N 0.060 120.737 120.570 0.179 0.000 2.361 170 I HA -0.262 3.908 4.170 -0.000 0.000 0.251 170 I C 2.005 178.095 176.117 -0.046 0.000 1.133 170 I CA 1.647 62.977 61.300 0.051 0.000 1.413 170 I CB -0.575 37.484 38.000 0.098 0.000 1.073 170 I HN 0.302 nan 8.210 nan 0.000 0.424 171 E N -0.274 119.910 120.200 -0.027 0.000 2.442 171 E HA -0.074 4.276 4.350 -0.000 0.000 0.195 171 E C 1.860 178.426 176.600 -0.056 0.000 1.030 171 E CA 1.330 57.715 56.400 -0.024 0.000 0.869 171 E CB 0.283 29.988 29.700 0.008 0.000 0.857 171 E HN 0.616 nan 8.360 nan 0.000 0.505 172 T N -2.235 112.256 114.554 -0.104 0.000 3.075 172 T HA 0.090 4.440 4.350 -0.000 0.000 0.251 172 T C 1.760 176.351 174.700 -0.181 0.000 0.979 172 T CA -0.252 61.782 62.100 -0.110 0.000 1.033 172 T CB 0.046 68.867 68.868 -0.077 0.000 1.104 172 T HN -0.131 nan 8.240 nan 0.000 0.473 173 I N 2.295 122.665 120.570 -0.332 0.000 2.185 173 I HA 0.199 4.369 4.170 -0.000 0.000 0.235 173 I C 2.614 178.485 176.117 -0.409 0.000 1.069 173 I CA 0.625 61.660 61.300 -0.441 0.000 1.354 173 I CB -1.622 35.886 38.000 -0.820 0.000 1.093 173 I HN 0.212 nan 8.210 nan 0.000 0.411 174 L N 1.429 122.321 121.223 -0.552 0.000 2.085 174 L HA -0.221 4.119 4.340 -0.000 0.000 0.218 174 L C -0.199 176.579 176.870 -0.154 0.000 1.080 174 L CA 1.955 56.614 54.840 -0.302 0.000 0.776 174 L CB -2.359 39.571 42.059 -0.216 0.000 0.891 174 L HN 0.224 nan 8.230 nan 0.000 0.437 175 P HA -0.203 nan 4.420 nan 0.000 0.218 175 P C 1.215 178.479 177.300 -0.060 0.000 1.146 175 P CA 1.489 64.549 63.100 -0.067 0.000 0.813 175 P CB -0.101 31.566 31.700 -0.055 0.000 0.778 176 K N -0.570 119.779 120.400 -0.086 0.000 2.211 176 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 176 K C 1.823 178.395 176.600 -0.047 0.000 1.047 176 K CA 1.141 57.389 56.287 -0.065 0.000 0.935 176 K CB -0.267 32.185 32.500 -0.080 0.000 0.728 176 K HN 0.260 nan 8.250 nan 0.000 0.452 177 M N -0.390 119.179 119.600 -0.052 0.000 2.493 177 M HA 0.163 4.643 4.480 -0.000 0.000 0.244 177 M C 0.700 176.993 176.300 -0.013 0.000 1.182 177 M CA 0.331 55.614 55.300 -0.028 0.000 0.981 177 M CB 0.640 33.223 32.600 -0.028 0.000 1.551 177 M HN 0.284 nan 8.290 nan 0.000 0.476 178 G N 2.275 111.067 108.800 -0.013 0.000 2.168 178 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 178 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 178 G C 0.076 174.987 174.900 0.020 0.000 0.997 178 G CA -0.041 45.061 45.100 0.004 0.000 0.708 178 G HN 0.550 nan 8.290 nan 0.000 0.520 179 I N 1.831 122.406 120.570 0.009 0.000 2.322 179 I HA 0.293 4.463 4.170 -0.000 0.000 0.292 179 I C 1.093 177.235 176.117 0.042 0.000 1.060 179 I CA 0.161 61.477 61.300 0.027 0.000 1.309 179 I CB 1.119 39.120 38.000 0.001 0.000 1.415 179 I HN 0.199 nan 8.210 nan 0.000 0.492 180 T N 5.372 119.997 114.554 0.118 0.000 2.918 180 T HA 0.775 5.124 4.350 -0.000 0.000 0.283 180 T C -0.365 174.405 174.700 0.117 0.000 1.001 180 T CA -0.441 61.768 62.100 0.182 0.000 1.041 180 T CB 1.332 70.367 68.868 0.278 0.000 1.028 180 T HN 0.671 nan 8.240 nan 0.000 0.511 181 A N 2.176 125.036 122.820 0.067 0.000 2.515 181 A HA 0.725 5.045 4.320 -0.000 0.000 0.296 181 A C -0.351 177.282 177.584 0.082 0.000 1.094 181 A CA -0.781 51.168 52.037 -0.145 0.000 0.718 181 A CB 1.884 20.848 19.000 -0.060 0.000 1.307 181 A HN 0.784 nan 8.150 nan 0.000 0.408 182 T N 1.327 115.892 114.554 0.019 0.000 2.809 182 T HA 0.505 4.855 4.350 -0.000 0.000 0.284 182 T C -0.813 173.973 174.700 0.143 0.000 0.992 182 T CA -0.207 62.007 62.100 0.189 0.000 0.957 182 T CB 0.945 70.012 68.868 0.332 0.000 0.942 182 T HN 0.535 nan 8.240 nan 0.000 0.439 183 V N 6.447 126.444 119.914 0.139 0.000 2.333 183 V HA 0.515 4.635 4.120 -0.000 0.000 0.274 183 V C 0.366 176.545 176.094 0.142 0.000 1.028 183 V CA -0.783 61.599 62.300 0.136 0.000 0.851 183 V CB 0.080 31.979 31.823 0.127 0.000 1.000 183 V HN 0.809 nan 8.190 nan 0.000 0.456 184 I N 0.532 121.194 120.570 0.154 0.000 2.863 184 I HA 0.662 4.832 4.170 -0.000 0.000 0.311 184 I C -0.141 176.057 176.117 0.135 0.000 1.026 184 I CA -0.740 60.642 61.300 0.137 0.000 1.077 184 I CB 1.929 40.008 38.000 0.132 0.000 1.262 184 I HN 0.507 nan 8.210 nan 0.000 0.461 185 D N 3.465 123.932 120.400 0.111 0.000 2.345 185 D HA 0.213 4.853 4.640 -0.000 0.000 0.247 185 D C -1.850 174.514 176.300 0.107 0.000 1.108 185 D CA -1.529 52.533 54.000 0.103 0.000 0.894 185 D CB 2.011 42.859 40.800 0.081 0.000 1.203 185 D HN 0.333 nan 8.370 nan 0.000 0.430 186 P HA -0.191 nan 4.420 nan 0.000 0.216 186 P C 0.838 178.195 177.300 0.094 0.000 1.157 186 P CA 1.897 65.067 63.100 0.116 0.000 0.880 186 P CB 0.127 31.889 31.700 0.102 0.000 0.791 187 A N -0.528 122.339 122.820 0.077 0.000 1.872 187 A HA -0.123 4.197 4.320 -0.000 0.000 0.214 187 A C 1.433 179.048 177.584 0.051 0.000 1.187 187 A CA 0.943 53.019 52.037 0.066 0.000 0.614 187 A CB -1.530 17.511 19.000 0.068 0.000 0.826 187 A HN 0.099 nan 8.150 nan 0.000 0.442 188 D N 0.886 121.316 120.400 0.050 0.000 2.612 188 D HA 0.037 4.677 4.640 -0.000 0.000 0.260 188 D C 1.066 177.377 176.300 0.018 0.000 1.315 188 D CA 0.270 54.292 54.000 0.037 0.000 1.376 188 D CB -0.071 40.756 40.800 0.046 0.000 1.147 188 D HN 0.067 nan 8.370 nan 0.000 0.521 189 V N 3.134 123.051 119.914 0.004 0.000 2.515 189 V HA -0.120 4.000 4.120 -0.000 0.000 0.250 189 V C 2.495 178.572 176.094 -0.028 0.000 1.058 189 V CA 1.766 64.049 62.300 -0.028 0.000 1.064 189 V CB -0.476 31.333 31.823 -0.024 0.000 0.675 189 V HN 0.610 nan 8.190 nan 0.000 0.461 190 G N 0.183 108.979 108.800 -0.007 0.000 2.480 190 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 190 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 190 G C 1.827 176.727 174.900 -0.000 0.000 1.200 190 G CA 1.188 46.286 45.100 -0.003 0.000 0.782 190 G HN 0.589 nan 8.290 nan 0.000 0.554 191 A N 0.472 123.299 122.820 0.012 0.000 1.903 191 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 191 A C 2.414 180.007 177.584 0.016 0.000 1.191 191 A CA 2.089 54.141 52.037 0.025 0.000 0.638 191 A CB -0.600 18.427 19.000 0.045 0.000 0.823 191 A HN 0.570 nan 8.150 nan 0.000 0.451 192 L N -0.125 121.088 121.223 -0.017 0.000 1.970 192 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 192 L C 2.369 179.208 176.870 -0.050 0.000 1.071 192 L CA 2.900 57.700 54.840 -0.067 0.000 0.751 192 L CB -0.824 41.116 42.059 -0.199 0.000 0.889 192 L HN 0.606 nan 8.230 nan 0.000 0.432 193 E N -0.901 119.268 120.200 -0.052 0.000 2.130 193 E HA -0.298 4.052 4.350 -0.000 0.000 0.196 193 E C 2.151 178.747 176.600 -0.007 0.000 0.998 193 E CA 1.792 58.173 56.400 -0.032 0.000 0.806 193 E CB -0.293 29.391 29.700 -0.026 0.000 0.738 193 E HN 0.492 nan 8.360 nan 0.000 0.459 194 L N 0.722 121.946 121.223 0.002 0.000 1.973 194 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 194 L C 2.366 179.250 176.870 0.023 0.000 1.073 194 L CA 2.395 57.242 54.840 0.012 0.000 0.746 194 L CB -1.021 41.048 42.059 0.017 0.000 0.891 194 L HN 0.142 nan 8.230 nan 0.000 0.433 195 A N -0.301 122.543 122.820 0.039 0.000 1.958 195 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 195 A C 2.222 179.846 177.584 0.067 0.000 1.178 195 A CA 2.043 54.121 52.037 0.068 0.000 0.642 195 A CB -1.106 17.966 19.000 0.120 0.000 0.816 195 A HN 0.505 nan 8.150 nan 0.000 0.453 196 L N 0.277 121.529 121.223 0.047 0.000 2.129 196 L HA -0.185 4.154 4.340 -0.000 0.000 0.212 196 L C 1.960 178.853 176.870 0.039 0.000 1.087 196 L CA 1.860 56.727 54.840 0.045 0.000 0.757 196 L CB -1.329 40.739 42.059 0.014 0.000 0.896 196 L HN 0.506 nan 8.230 nan 0.000 0.434 197 N N -1.597 117.118 118.700 0.025 0.000 2.387 197 N HA -0.059 4.681 4.740 -0.000 0.000 0.176 197 N C 1.611 177.128 175.510 0.012 0.000 1.022 197 N CA 0.288 53.349 53.050 0.018 0.000 0.883 197 N CB 0.264 38.758 38.487 0.012 0.000 1.019 197 N HN 0.469 nan 8.380 nan 0.000 0.435 198 Q N 1.277 121.082 119.800 0.008 0.000 1.921 198 Q HA -0.080 4.259 4.340 -0.000 0.000 0.208 198 Q C 0.466 176.452 176.000 -0.024 0.000 0.994 198 Q CA 1.448 57.247 55.803 -0.007 0.000 0.857 198 Q CB 0.004 28.736 28.738 -0.010 0.000 0.925 198 Q HN 0.180 nan 8.270 nan 0.000 0.421 199 K N 0.412 120.787 120.400 -0.042 0.000 2.399 199 K HA 0.206 4.526 4.320 -0.000 0.000 0.247 199 K C -0.154 176.449 176.600 0.004 0.000 1.036 199 K CA -0.523 55.717 56.287 -0.078 0.000 0.977 199 K CB 0.546 32.875 32.500 -0.285 0.000 1.272 199 K HN -0.212 nan 8.250 nan 0.000 0.501 200 K N 1.991 122.405 120.400 0.023 0.000 2.356 200 K HA 0.184 4.504 4.320 -0.000 0.000 0.243 200 K C -1.173 175.511 176.600 0.140 0.000 1.072 200 K CA -0.297 56.032 56.287 0.070 0.000 1.014 200 K CB 0.387 32.918 32.500 0.051 0.000 1.523 200 K HN 0.350 nan 8.250 nan 0.000 0.455 201 V N 4.294 124.311 119.914 0.171 0.000 2.529 201 V HA -0.038 4.082 4.120 -0.000 0.000 0.292 201 V C 1.293 177.474 176.094 0.145 0.000 1.028 201 V CA 0.257 62.680 62.300 0.206 0.000 1.074 201 V CB 0.629 32.573 31.823 0.201 0.000 0.958 201 V HN 0.694 nan 8.190 nan 0.000 0.481 202 N N 3.125 121.903 118.700 0.131 0.000 2.336 202 N HA 0.297 5.037 4.740 -0.000 0.000 0.177 202 N C -0.036 175.536 175.510 0.104 0.000 1.018 202 N CA 0.322 53.431 53.050 0.098 0.000 0.878 202 N CB 0.391 38.925 38.487 0.078 0.000 0.997 202 N HN 0.668 nan 8.380 nan 0.000 0.433 203 L N -1.440 119.857 121.223 0.124 0.000 2.643 203 L HA 0.425 4.765 4.340 -0.000 0.000 0.257 203 L C -2.011 174.992 176.870 0.221 0.000 0.922 203 L CA -0.934 54.000 54.840 0.158 0.000 0.909 203 L CB 1.189 43.313 42.059 0.110 0.000 1.424 203 L HN -0.165 nan 8.230 nan 0.000 0.422 204 F N 5.236 125.256 119.950 0.117 0.000 2.415 204 F HA 0.711 5.238 4.527 -0.000 0.000 0.348 204 F C -1.480 174.428 175.800 0.180 0.000 1.119 204 F CA -0.900 57.171 58.000 0.119 0.000 1.069 204 F CB 1.325 40.376 39.000 0.085 0.000 1.124 204 F HN 0.461 nan 8.300 nan 0.000 0.472 205 F N 5.729 125.239 119.950 -0.732 0.000 2.556 205 F HA 0.659 5.185 4.527 -0.000 0.000 0.314 205 F C -0.882 174.507 175.800 -0.686 0.000 1.106 205 F CA -0.075 57.572 58.000 -0.588 0.000 0.911 205 F CB 1.812 40.662 39.000 -0.250 0.000 1.190 205 F HN 0.663 nan 8.300 nan 0.000 0.448 206 T N 3.784 117.454 114.554 -1.473 0.000 2.733 206 T HA 0.343 4.693 4.350 -0.000 0.000 0.312 206 T C -2.068 172.133 174.700 -0.831 0.000 1.590 206 T CA -0.752 60.718 62.100 -1.051 0.000 1.005 206 T CB 1.421 69.933 68.868 -0.593 0.000 1.528 206 T HN 0.776 nan 8.240 nan 0.000 0.496 207 E N 0.797 120.727 120.200 -0.450 0.000 2.191 207 E HA 0.689 5.039 4.350 -0.000 0.000 0.274 207 E C -1.068 175.478 176.600 -0.089 0.000 0.948 207 E CA -1.009 55.255 56.400 -0.227 0.000 0.802 207 E CB 1.955 31.615 29.700 -0.066 0.000 1.137 207 E HN 0.380 nan 8.360 nan 0.000 0.397 208 S N 2.909 118.585 115.700 -0.040 0.000 2.720 208 S HA 0.382 4.852 4.470 -0.000 0.000 0.278 208 S C -2.689 171.936 174.600 0.042 0.000 1.172 208 S CA -1.383 56.819 58.200 0.003 0.000 1.019 208 S CB 1.032 64.227 63.200 -0.008 0.000 1.049 208 S HN 0.328 nan 8.310 nan 0.000 0.483 209 P HA 0.198 nan 4.420 nan 0.000 0.272 209 P C 0.028 177.336 177.300 0.013 0.000 1.248 209 P CA -0.108 62.997 63.100 0.008 0.000 0.799 209 P CB 0.405 32.064 31.700 -0.068 0.000 0.997 210 T N -0.470 114.056 114.554 -0.046 0.000 2.884 210 T HA 0.358 4.708 4.350 -0.000 0.000 0.277 210 T C -0.447 174.152 174.700 -0.169 0.000 0.976 210 T CA -0.609 61.477 62.100 -0.023 0.000 0.956 210 T CB 0.050 68.938 68.868 0.032 0.000 1.113 210 T HN 0.422 nan 8.240 nan 0.000 0.554 211 N N 0.432 119.106 118.700 -0.042 0.000 2.346 211 N HA 0.464 5.204 4.740 -0.000 0.000 0.289 211 N C -2.271 173.138 175.510 -0.168 0.000 1.027 211 N CA -1.824 51.176 53.050 -0.083 0.000 0.864 211 N CB 2.136 40.790 38.487 0.278 0.000 1.370 211 N HN 0.230 nan 8.380 nan 0.000 0.481 212 P HA 0.194 nan 4.420 nan 0.000 0.275 212 P C -0.193 176.770 177.300 -0.561 0.000 1.310 212 P CA 0.046 62.837 63.100 -0.515 0.000 0.904 212 P CB 0.071 31.463 31.700 -0.513 0.000 1.381 213 F N 0.544 120.347 119.950 -0.245 0.000 2.769 213 F HA 0.216 4.743 4.527 -0.000 0.000 0.304 213 F C 1.160 176.944 175.800 -0.026 0.000 1.158 213 F CA -0.423 57.425 58.000 -0.253 0.000 1.398 213 F CB -1.243 37.571 39.000 -0.311 0.000 1.094 213 F HN -0.291 nan 8.300 nan 0.000 0.553 214 L N -0.186 121.017 121.223 -0.034 0.000 3.936 214 L HA -0.325 4.015 4.340 -0.000 0.000 0.453 214 L C 0.614 177.598 176.870 0.190 0.000 1.158 214 L CA 0.301 55.109 54.840 -0.053 0.000 0.831 214 L CB -1.711 40.303 42.059 -0.075 0.000 1.746 214 L HN 0.128 nan 8.230 nan 0.000 0.912 215 R N -0.310 120.315 120.500 0.209 0.000 2.641 215 R HA 0.467 4.807 4.340 -0.000 0.000 0.269 215 R C -0.000 176.393 176.300 0.155 0.000 1.074 215 R CA -0.179 56.075 56.100 0.256 0.000 1.133 215 R CB 0.914 31.311 30.300 0.163 0.000 1.029 215 R HN 0.278 nan 8.270 nan 0.000 0.488 216 C N 1.165 120.564 119.300 0.165 0.000 2.561 216 C HA 0.524 4.984 4.460 -0.000 0.000 0.319 216 C C 0.079 175.105 174.990 0.059 0.000 1.198 216 C CA -0.795 58.266 59.018 0.072 0.000 1.665 216 C CB 1.961 29.717 27.740 0.027 0.000 2.258 216 C HN 0.460 nan 8.230 nan 0.000 0.493 217 V N 2.061 122.002 119.914 0.046 0.000 2.417 217 V HA 0.238 4.358 4.120 -0.000 0.000 0.291 217 V C 0.052 176.162 176.094 0.027 0.000 1.024 217 V CA -0.019 62.315 62.300 0.058 0.000 0.861 217 V CB 1.608 33.499 31.823 0.113 0.000 0.985 217 V HN 0.908 nan 8.190 nan 0.000 0.436 218 D N 4.687 125.092 120.400 0.008 0.000 2.479 218 D HA 0.054 4.694 4.640 -0.000 0.000 0.253 218 D C 1.239 177.537 176.300 -0.004 0.000 1.278 218 D CA 0.365 54.357 54.000 -0.013 0.000 1.145 218 D CB 0.215 41.004 40.800 -0.018 0.000 1.118 218 D HN 0.498 nan 8.370 nan 0.000 0.513 219 I N 1.776 122.349 120.570 0.005 0.000 2.091 219 I HA -0.329 3.841 4.170 -0.000 0.000 0.240 219 I C 2.424 178.529 176.117 -0.021 0.000 1.046 219 I CA 1.290 62.596 61.300 0.010 0.000 1.306 219 I CB -0.200 37.804 38.000 0.006 0.000 1.018 219 I HN 0.427 nan 8.210 nan 0.000 0.404 220 E N 0.560 120.743 120.200 -0.029 0.000 2.086 220 E HA -0.300 4.050 4.350 -0.000 0.000 0.200 220 E C 2.158 178.723 176.600 -0.058 0.000 1.012 220 E CA 1.875 58.249 56.400 -0.043 0.000 0.812 220 E CB -0.122 29.561 29.700 -0.029 0.000 0.743 220 E HN 0.303 nan 8.360 nan 0.000 0.453 221 L N 0.521 121.717 121.223 -0.046 0.000 1.948 221 L HA -0.183 4.156 4.340 -0.000 0.000 0.212 221 L C 2.444 179.264 176.870 -0.083 0.000 1.074 221 L CA 1.609 56.418 54.840 -0.052 0.000 0.753 221 L CB -0.994 41.044 42.059 -0.036 0.000 0.888 221 L HN 0.016 nan 8.230 nan 0.000 0.432 222 V N -0.449 119.410 119.914 -0.091 0.000 2.233 222 V HA -0.386 3.734 4.120 -0.000 0.000 0.252 222 V C 2.654 178.659 176.094 -0.149 0.000 1.063 222 V CA 2.141 64.350 62.300 -0.151 0.000 1.032 222 V CB -1.335 30.405 31.823 -0.139 0.000 0.645 222 V HN 0.579 nan 8.190 nan 0.000 0.446 223 S N -1.031 114.585 115.700 -0.140 0.000 2.378 223 S HA -0.356 4.114 4.470 -0.000 0.000 0.229 223 S C 2.055 176.410 174.600 -0.408 0.000 1.052 223 S CA 2.373 60.387 58.200 -0.309 0.000 1.084 223 S CB -0.396 62.618 63.200 -0.310 0.000 0.950 223 S HN 0.588 nan 8.310 nan 0.000 0.440 224 K N 0.473 120.736 120.400 -0.228 0.000 2.009 224 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 224 K C 2.091 178.659 176.600 -0.055 0.000 1.049 224 K CA 1.379 57.592 56.287 -0.122 0.000 0.929 224 K CB -0.329 32.131 32.500 -0.068 0.000 0.714 224 K HN 0.275 nan 8.250 nan 0.000 0.440 225 L N 0.361 121.544 121.223 -0.067 0.000 1.970 225 L HA -0.334 4.005 4.340 -0.000 0.000 0.212 225 L C 2.736 179.602 176.870 -0.006 0.000 1.071 225 L CA 1.502 56.316 54.840 -0.043 0.000 0.751 225 L CB -0.680 41.330 42.059 -0.083 0.000 0.889 225 L HN 0.422 nan 8.230 nan 0.000 0.432 226 C N -0.965 118.326 119.300 -0.015 0.000 2.393 226 C HA -0.230 4.230 4.460 -0.000 0.000 0.276 226 C C 2.592 177.693 174.990 0.185 0.000 1.215 226 C CA 0.787 59.851 59.018 0.076 0.000 1.743 226 C CB -1.472 26.337 27.740 0.116 0.000 2.044 226 C HN 0.503 nan 8.230 nan 0.000 0.464 227 H N -0.274 118.812 119.070 0.026 0.000 2.492 227 H HA -0.182 4.374 4.556 -0.000 0.000 0.296 227 H C 2.227 177.568 175.328 0.022 0.000 1.095 227 H CA 1.253 57.319 56.048 0.029 0.000 1.281 227 H CB -0.094 29.684 29.762 0.027 0.000 1.374 227 H HN 0.643 nan 8.280 nan 0.000 0.545 228 E N 0.617 120.900 120.200 0.139 0.000 2.208 228 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 228 E C 1.207 177.842 176.600 0.058 0.000 0.988 228 E CA 0.593 57.039 56.400 0.076 0.000 0.828 228 E CB 0.366 30.095 29.700 0.047 0.000 0.763 228 E HN 0.263 nan 8.360 nan 0.000 0.478 229 K N -0.954 119.485 120.400 0.065 0.000 2.399 229 K HA 0.159 4.479 4.320 -0.000 0.000 0.204 229 K C 0.791 177.424 176.600 0.056 0.000 1.023 229 K CA 0.621 56.940 56.287 0.053 0.000 1.127 229 K CB 1.385 33.916 32.500 0.051 0.000 0.856 229 K HN 0.232 nan 8.250 nan 0.000 0.514 230 G N 1.468 110.301 108.800 0.055 0.000 2.184 230 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.264 230 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.264 230 G C 0.426 175.357 174.900 0.051 0.000 0.975 230 G CA 0.388 45.508 45.100 0.034 0.000 0.642 230 G HN 0.536 nan 8.290 nan 0.000 0.536 231 A N -0.539 122.338 122.820 0.096 0.000 2.346 231 A HA 0.772 5.092 4.320 -0.000 0.000 0.252 231 A C 0.431 178.108 177.584 0.156 0.000 1.089 231 A CA 0.091 52.205 52.037 0.129 0.000 0.797 231 A CB 0.520 19.615 19.000 0.158 0.000 1.047 231 A HN 0.858 nan 8.150 nan 0.000 0.494 232 L N 0.611 121.932 121.223 0.164 0.000 2.334 232 L HA 0.556 4.896 4.340 -0.000 0.000 0.272 232 L C -0.759 176.265 176.870 0.256 0.000 1.020 232 L CA -0.764 54.180 54.840 0.175 0.000 0.812 232 L CB 1.990 44.114 42.059 0.110 0.000 1.264 232 L HN 0.420 nan 8.230 nan 0.000 0.439 233 V N 1.087 121.169 119.914 0.280 0.000 2.448 233 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 233 V C -0.689 175.510 176.094 0.176 0.000 1.025 233 V CA -0.616 61.849 62.300 0.276 0.000 0.859 233 V CB 1.648 33.642 31.823 0.284 0.000 0.988 233 V HN 0.833 nan 8.190 nan 0.000 0.431 234 C N 7.437 126.809 119.300 0.120 0.000 2.340 234 C HA 0.701 5.161 4.460 -0.000 0.000 0.323 234 C C -0.668 174.280 174.990 -0.070 0.000 1.260 234 C CA -0.445 58.638 59.018 0.109 0.000 1.464 234 C CB -0.080 27.829 27.740 0.282 0.000 2.156 234 C HN 0.722 nan 8.230 nan 0.000 0.476 235 I N 5.256 125.779 120.570 -0.079 0.000 2.378 235 I HA 0.312 4.482 4.170 -0.000 0.000 0.291 235 I C 0.114 176.109 176.117 -0.203 0.000 0.992 235 I CA -0.078 61.109 61.300 -0.188 0.000 1.154 235 I CB 1.463 39.404 38.000 -0.098 0.000 1.315 235 I HN 0.648 nan 8.210 nan 0.000 0.448 236 D N 5.401 125.625 120.400 -0.294 0.000 2.522 236 D HA 0.229 4.868 4.640 -0.000 0.000 0.218 236 D C 1.066 177.251 176.300 -0.190 0.000 1.149 236 D CA -0.197 53.673 54.000 -0.217 0.000 0.981 236 D CB 0.616 41.313 40.800 -0.172 0.000 1.041 236 D HN 0.748 nan 8.370 nan 0.000 0.518 237 G N 2.225 110.832 108.800 -0.322 0.000 3.374 237 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.252 237 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.252 237 G C 1.364 176.202 174.900 -0.103 0.000 1.326 237 G CA -0.083 44.896 45.100 -0.201 0.000 1.133 237 G HN 0.384 nan 8.290 nan 0.000 0.528 238 T N 0.974 115.494 114.554 -0.056 0.000 2.597 238 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 238 T C 1.907 176.827 174.700 0.367 0.000 1.053 238 T CA 1.410 63.603 62.100 0.156 0.000 1.165 238 T CB -0.317 68.557 68.868 0.009 0.000 0.863 238 T HN 0.318 nan 8.240 nan 0.000 0.427 239 F N 1.340 121.507 119.950 0.362 0.000 2.161 239 F HA -0.033 4.494 4.527 -0.000 0.000 0.300 239 F C 2.514 178.462 175.800 0.247 0.000 1.089 239 F CA 0.879 59.150 58.000 0.453 0.000 1.282 239 F CB -0.821 38.306 39.000 0.211 0.000 1.010 239 F HN 0.155 nan 8.300 nan 0.000 0.485 240 A N -1.135 121.870 122.820 0.309 0.000 1.845 240 A HA 0.016 4.336 4.320 -0.000 0.000 0.215 240 A C 0.876 178.477 177.584 0.030 0.000 1.195 240 A CA 1.690 53.799 52.037 0.120 0.000 0.616 240 A CB -0.838 18.217 19.000 0.091 0.000 0.832 240 A HN 0.294 nan 8.150 nan 0.000 0.443 241 T N -1.461 113.192 114.554 0.165 0.000 0.542 241 T HA -0.059 4.291 4.350 -0.000 0.000 0.774 241 T C -2.225 172.508 174.700 0.055 0.000 0.992 241 T CA 0.091 62.237 62.100 0.077 0.000 4.076 241 T CB -0.547 68.219 68.868 -0.170 0.000 2.302 241 T HN 0.261 nan 8.240 nan 0.000 0.398 242 P HA -0.068 nan 4.420 nan 0.000 0.222 242 P C 1.523 178.797 177.300 -0.043 0.000 1.142 242 P CA 1.064 64.144 63.100 -0.032 0.000 0.788 242 P CB 0.057 31.676 31.700 -0.135 0.000 0.767 243 L N -1.011 120.173 121.223 -0.064 0.000 2.162 243 L HA 0.010 4.349 4.340 -0.000 0.000 0.205 243 L C 1.977 178.802 176.870 -0.075 0.000 1.086 243 L CA 1.072 55.873 54.840 -0.066 0.000 0.778 243 L CB -0.714 41.306 42.059 -0.065 0.000 0.928 243 L HN -0.052 nan 8.230 nan 0.000 0.446 244 N N 0.160 118.806 118.700 -0.091 0.000 2.463 244 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 244 N C 0.071 175.518 175.510 -0.105 0.000 1.078 244 N CA 0.262 53.237 53.050 -0.125 0.000 0.902 244 N CB 0.365 38.759 38.487 -0.155 0.000 0.970 244 N HN 0.516 nan 8.380 nan 0.000 0.451 245 Q N -1.354 118.415 119.800 -0.052 0.000 2.666 245 Q HA 0.231 4.571 4.340 -0.000 0.000 0.276 245 Q C -1.781 174.221 176.000 0.002 0.000 0.952 245 Q CA -0.875 54.908 55.803 -0.033 0.000 0.850 245 Q CB 1.026 29.746 28.738 -0.030 0.000 1.512 245 Q HN -0.240 nan 8.270 nan 0.000 0.395 246 K N 1.648 122.047 120.400 -0.001 0.000 2.606 246 K HA 0.401 4.721 4.320 -0.000 0.000 0.196 246 K C 0.395 177.006 176.600 0.018 0.000 1.048 246 K CA 0.232 56.528 56.287 0.014 0.000 1.017 246 K CB 1.393 33.895 32.500 0.003 0.000 1.413 246 K HN 0.735 nan 8.250 nan 0.000 0.568 247 A N 2.093 124.929 122.820 0.027 0.000 1.958 247 A HA -0.178 4.141 4.320 -0.000 0.000 0.221 247 A C 1.990 179.591 177.584 0.028 0.000 1.178 247 A CA 1.381 53.430 52.037 0.020 0.000 0.642 247 A CB -0.398 18.609 19.000 0.012 0.000 0.816 247 A HN 0.584 nan 8.150 nan 0.000 0.453 248 L N -1.184 120.062 121.223 0.039 0.000 2.083 248 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 248 L C 3.075 179.966 176.870 0.036 0.000 1.083 248 L CA 1.133 56.000 54.840 0.045 0.000 0.752 248 L CB -0.462 41.625 42.059 0.047 0.000 0.899 248 L HN 0.485 nan 8.230 nan 0.000 0.433 249 A N -0.355 122.480 122.820 0.024 0.000 1.968 249 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 249 A C 2.037 179.628 177.584 0.011 0.000 1.169 249 A CA 0.886 52.934 52.037 0.017 0.000 0.638 249 A CB -0.478 18.526 19.000 0.008 0.000 0.812 249 A HN 0.388 nan 8.150 nan 0.000 0.446 250 L N -1.292 119.935 121.223 0.007 0.000 2.622 250 L HA 0.075 4.415 4.340 -0.000 0.000 0.233 250 L C 1.752 178.615 176.870 -0.012 0.000 1.156 250 L CA 0.793 55.631 54.840 -0.004 0.000 0.866 250 L CB -0.516 41.539 42.059 -0.008 0.000 0.980 250 L HN 0.638 nan 8.230 nan 0.000 0.448 251 G N -0.708 108.095 108.800 0.005 0.000 2.253 251 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.209 251 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.209 251 G C 0.519 175.435 174.900 0.028 0.000 0.997 251 G CA -0.136 44.964 45.100 0.000 0.000 0.640 251 G HN 0.467 nan 8.290 nan 0.000 0.496 252 A N 0.506 123.347 122.820 0.035 0.000 2.555 252 A HA 0.446 4.766 4.320 -0.000 0.000 0.233 252 A C 1.237 178.903 177.584 0.137 0.000 1.060 252 A CA 1.240 53.326 52.037 0.080 0.000 0.759 252 A CB 0.214 19.249 19.000 0.058 0.000 0.995 252 A HN 0.228 nan 8.150 nan 0.000 0.506 253 D N 0.022 120.531 120.400 0.182 0.000 2.162 253 D HA 0.142 4.782 4.640 -0.000 0.000 0.205 253 D C 0.083 176.442 176.300 0.098 0.000 0.964 253 D CA 1.308 55.400 54.000 0.153 0.000 0.847 253 D CB 0.073 40.969 40.800 0.159 0.000 0.988 253 D HN 0.470 nan 8.370 nan 0.000 0.480 254 L N 0.409 121.689 121.223 0.094 0.000 2.455 254 L HA 0.399 4.739 4.340 -0.000 0.000 0.264 254 L C -0.923 175.983 176.870 0.059 0.000 0.968 254 L CA -0.805 54.079 54.840 0.073 0.000 0.827 254 L CB 3.354 45.457 42.059 0.074 0.000 1.317 254 L HN -0.316 nan 8.230 nan 0.000 0.407 255 V N 4.914 124.859 119.914 0.051 0.000 2.540 255 V HA 0.745 4.864 4.120 -0.000 0.000 0.302 255 V C -1.121 174.990 176.094 0.028 0.000 1.035 255 V CA -0.447 61.862 62.300 0.015 0.000 0.873 255 V CB 1.929 33.781 31.823 0.048 0.000 0.992 255 V HN 0.612 nan 8.190 nan 0.000 0.428 256 L N 4.965 126.155 121.223 -0.055 0.000 2.354 256 L HA 0.818 5.158 4.340 -0.000 0.000 0.264 256 L C -0.678 176.090 176.870 -0.171 0.000 1.008 256 L CA -0.114 54.723 54.840 -0.005 0.000 0.819 256 L CB 2.299 44.383 42.059 0.041 0.000 1.339 256 L HN 0.725 nan 8.230 nan 0.000 0.420 257 H N 0.436 119.510 119.070 0.006 0.000 2.946 257 H HA 0.438 4.994 4.556 -0.000 0.000 0.365 257 H C -1.080 174.223 175.328 -0.043 0.000 1.197 257 H CA -0.776 55.269 56.048 -0.004 0.000 1.131 257 H CB 2.331 32.096 29.762 0.005 0.000 1.849 257 H HN 0.738 nan 8.280 nan 0.000 0.555 258 S N 0.939 116.669 115.700 0.051 0.000 2.567 258 S HA 0.323 4.793 4.470 -0.000 0.000 0.262 258 S C 1.188 175.734 174.600 -0.090 0.000 1.237 258 S CA -0.144 58.012 58.200 -0.073 0.000 1.093 258 S CB -0.138 62.949 63.200 -0.189 0.000 1.095 258 S HN 0.716 nan 8.310 nan 0.000 0.489 259 A N 3.828 126.617 122.820 -0.052 0.000 2.148 259 A HA -0.096 4.224 4.320 -0.000 0.000 0.222 259 A C 2.115 179.627 177.584 -0.120 0.000 1.161 259 A CA 2.349 54.346 52.037 -0.066 0.000 0.662 259 A CB -1.368 17.597 19.000 -0.059 0.000 0.799 259 A HN 0.776 nan 8.150 nan 0.000 0.466 260 T N 0.095 114.547 114.554 -0.171 0.000 2.737 260 T HA -0.177 4.173 4.350 -0.000 0.000 0.269 260 T C 1.761 176.273 174.700 -0.315 0.000 1.040 260 T CA 1.694 63.659 62.100 -0.225 0.000 1.142 260 T CB -0.115 68.594 68.868 -0.266 0.000 0.861 260 T HN 0.576 nan 8.240 nan 0.000 0.456 261 K N 0.581 120.726 120.400 -0.424 0.000 2.143 261 K HA 0.193 4.513 4.320 -0.000 0.000 0.209 261 K C 1.897 178.247 176.600 -0.417 0.000 1.042 261 K CA 0.691 56.593 56.287 -0.642 0.000 1.000 261 K CB -1.063 30.797 32.500 -1.066 0.000 1.134 261 K HN 0.245 nan 8.250 nan 0.000 0.456 262 F N 1.864 121.744 119.950 -0.116 0.000 2.128 262 F HA 0.027 4.554 4.527 -0.000 0.000 0.295 262 F C 2.528 178.305 175.800 -0.037 0.000 1.100 262 F CA 0.717 58.700 58.000 -0.029 0.000 1.260 262 F CB -0.977 38.043 39.000 0.034 0.000 1.009 262 F HN -0.027 nan 8.300 nan 0.000 0.476 263 L N -0.321 120.978 121.223 0.125 0.000 1.990 263 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 263 L C 2.725 179.615 176.870 0.033 0.000 1.072 263 L CA 1.766 56.628 54.840 0.037 0.000 0.755 263 L CB -1.451 40.590 42.059 -0.029 0.000 0.889 263 L HN 0.288 nan 8.230 nan 0.000 0.432 264 G N -1.424 107.381 108.800 0.008 0.000 2.396 264 G HA2 0.005 3.965 3.960 -0.000 0.000 0.214 264 G HA3 0.005 3.965 3.960 -0.000 0.000 0.214 264 G C 1.299 176.281 174.900 0.137 0.000 1.166 264 G CA 0.536 45.659 45.100 0.038 0.000 0.793 264 G HN 0.560 nan 8.290 nan 0.000 0.533 265 G N -0.368 108.450 108.800 0.030 0.000 2.402 265 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.300 265 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.300 265 G C 0.570 175.364 174.900 -0.177 0.000 0.987 265 G CA 1.395 46.472 45.100 -0.039 0.000 0.881 265 G HN 0.688 nan 8.290 nan 0.000 0.512 266 H N -1.274 117.766 119.070 -0.050 0.000 3.398 266 H HA 0.220 4.775 4.556 -0.000 0.000 0.260 266 H C 1.210 176.497 175.328 -0.069 0.000 1.189 266 H CA -0.100 55.925 56.048 -0.039 0.000 1.145 266 H CB 0.531 30.276 29.762 -0.028 0.000 1.599 266 H HN 0.303 nan 8.280 nan 0.000 0.615 267 N N 2.004 120.690 118.700 -0.023 0.000 2.758 267 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 267 N C -0.946 174.523 175.510 -0.069 0.000 1.076 267 N CA 1.437 54.435 53.050 -0.087 0.000 0.696 267 N CB -1.159 37.260 38.487 -0.114 0.000 0.979 267 N HN 0.730 nan 8.380 nan 0.000 0.550 268 D N -2.173 118.201 120.400 -0.044 0.000 2.740 268 D HA 0.380 5.020 4.640 -0.000 0.000 0.305 268 D C -0.044 176.226 176.300 -0.051 0.000 1.583 268 D CA -0.333 53.639 54.000 -0.046 0.000 0.790 268 D CB 0.043 40.828 40.800 -0.024 0.000 1.187 268 D HN 0.113 nan 8.370 nan 0.000 0.447 269 V N -0.222 119.653 119.914 -0.066 0.000 3.036 269 V HA 0.360 4.480 4.120 -0.000 0.000 0.280 269 V C -2.033 174.009 176.094 -0.086 0.000 1.497 269 V CA -0.820 61.441 62.300 -0.065 0.000 0.982 269 V CB 1.792 33.585 31.823 -0.049 0.000 1.171 269 V HN 0.163 nan 8.190 nan 0.000 0.444 270 L N 5.041 126.216 121.223 -0.081 0.000 2.331 270 L HA 1.032 5.372 4.340 -0.000 0.000 0.275 270 L C 0.060 176.885 176.870 -0.076 0.000 1.022 270 L CA -0.343 54.441 54.840 -0.093 0.000 0.812 270 L CB 1.681 43.690 42.059 -0.084 0.000 1.257 270 L HN 1.054 nan 8.230 nan 0.000 0.435 271 A N 1.203 123.973 122.820 -0.083 0.000 2.565 271 A HA 0.662 4.982 4.320 -0.000 0.000 0.298 271 A C -0.570 176.974 177.584 -0.066 0.000 1.062 271 A CA -0.198 51.799 52.037 -0.066 0.000 0.723 271 A CB 1.333 20.297 19.000 -0.060 0.000 1.282 271 A HN 0.786 nan 8.150 nan 0.000 0.400 272 G N -0.641 108.126 108.800 -0.056 0.000 2.434 272 G HA2 0.673 4.633 3.960 -0.000 0.000 0.330 272 G HA3 0.673 4.633 3.960 -0.000 0.000 0.330 272 G C -0.378 174.496 174.900 -0.044 0.000 1.155 272 G CA -0.064 45.005 45.100 -0.052 0.000 0.917 272 G HN 2.251 nan 8.290 nan 0.000 0.493 273 C N 1.442 120.731 119.300 -0.017 0.000 2.871 273 C HA 0.718 5.178 4.460 -0.000 0.000 0.378 273 C C -1.190 173.820 174.990 0.033 0.000 1.052 273 C CA -0.906 58.111 59.018 -0.002 0.000 1.250 273 C CB -0.349 27.399 27.740 0.014 0.000 1.689 273 C HN 0.654 nan 8.230 nan 0.000 0.506 274 I N 5.336 125.911 120.570 0.008 0.000 2.499 274 I HA 0.544 4.713 4.170 -0.000 0.000 0.288 274 I C -0.060 176.073 176.117 0.027 0.000 1.048 274 I CA 0.039 61.354 61.300 0.026 0.000 1.062 274 I CB 2.450 40.446 38.000 -0.008 0.000 1.238 274 I HN 0.788 nan 8.210 nan 0.000 0.426 275 S N 3.272 119.005 115.700 0.055 0.000 2.566 275 S HA 1.006 5.476 4.470 -0.000 0.000 0.298 275 S C -0.064 174.563 174.600 0.045 0.000 1.083 275 S CA -0.745 57.482 58.200 0.044 0.000 0.978 275 S CB 2.504 65.736 63.200 0.052 0.000 1.073 275 S HN 1.050 nan 8.310 nan 0.000 0.491 276 G N 0.732 109.553 108.800 0.036 0.000 2.344 276 G HA2 0.430 4.390 3.960 -0.000 0.000 0.282 276 G HA3 0.430 4.390 3.960 -0.000 0.000 0.282 276 G C -3.575 171.343 174.900 0.031 0.000 1.281 276 G CA -0.731 44.392 45.100 0.038 0.000 0.877 276 G HN 0.550 nan 8.290 nan 0.000 0.494 277 P HA 0.269 nan 4.420 nan 0.000 0.275 277 P C 1.174 178.484 177.300 0.017 0.000 1.228 277 P CA -0.428 62.685 63.100 0.023 0.000 0.786 277 P CB 1.768 33.481 31.700 0.022 0.000 0.927 278 L N 2.769 124.001 121.223 0.015 0.000 1.956 278 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 278 L C 2.634 179.508 176.870 0.008 0.000 1.073 278 L CA 1.934 56.782 54.840 0.013 0.000 0.762 278 L CB -0.531 41.536 42.059 0.014 0.000 0.889 278 L HN 0.472 nan 8.230 nan 0.000 0.433 279 K N -0.359 120.044 120.400 0.006 0.000 2.259 279 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 279 K C 1.895 178.496 176.600 0.001 0.000 1.044 279 K CA 1.731 58.019 56.287 0.002 0.000 0.931 279 K CB -0.114 32.387 32.500 0.001 0.000 0.726 279 K HN 0.398 nan 8.250 nan 0.000 0.467 280 L N -0.668 120.558 121.223 0.004 0.000 2.187 280 L HA -0.097 4.243 4.340 -0.000 0.000 0.197 280 L C 2.385 179.256 176.870 0.002 0.000 1.090 280 L CA 0.547 55.390 54.840 0.005 0.000 0.781 280 L CB -0.526 41.541 42.059 0.013 0.000 0.956 280 L HN 0.018 nan 8.230 nan 0.000 0.463 281 V N 0.138 120.054 119.914 0.003 0.000 2.324 281 V HA -0.340 3.780 4.120 -0.000 0.000 0.250 281 V C 2.798 178.882 176.094 -0.017 0.000 1.060 281 V CA 2.584 64.881 62.300 -0.006 0.000 1.042 281 V CB -0.277 31.546 31.823 -0.000 0.000 0.650 281 V HN 0.741 nan 8.190 nan 0.000 0.450 282 S N -0.931 114.762 115.700 -0.013 0.000 2.374 282 S HA -0.289 4.181 4.470 -0.000 0.000 0.227 282 S C 1.944 176.523 174.600 -0.035 0.000 1.037 282 S CA 1.782 59.968 58.200 -0.023 0.000 1.024 282 S CB -0.803 62.391 63.200 -0.010 0.000 0.861 282 S HN 0.747 nan 8.310 nan 0.000 0.456 283 E N 1.024 121.212 120.200 -0.020 0.000 2.219 283 E HA -0.101 4.249 4.350 -0.000 0.000 0.198 283 E C 2.023 178.611 176.600 -0.020 0.000 0.998 283 E CA 1.413 57.803 56.400 -0.017 0.000 0.818 283 E CB -0.303 29.393 29.700 -0.006 0.000 0.741 283 E HN 0.723 nan 8.360 nan 0.000 0.477 284 I N -0.096 120.460 120.570 -0.023 0.000 2.339 284 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 284 I C 2.661 178.762 176.117 -0.026 0.000 1.096 284 I CA 0.584 61.872 61.300 -0.019 0.000 1.408 284 I CB -0.331 37.653 38.000 -0.028 0.000 1.092 284 I HN -0.035 nan 8.210 nan 0.000 0.423 285 R N 1.717 122.174 120.500 -0.072 0.000 2.154 285 R HA -0.222 4.118 4.340 -0.000 0.000 0.248 285 R C 2.006 178.105 176.300 -0.335 0.000 1.155 285 R CA 1.899 57.905 56.100 -0.156 0.000 0.979 285 R CB -0.267 29.931 30.300 -0.170 0.000 0.869 285 R HN 0.326 nan 8.270 nan 0.000 0.452 286 N N 0.212 118.792 118.700 -0.200 0.000 2.058 286 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 286 N C 1.484 176.982 175.510 -0.020 0.000 1.037 286 N CA 1.371 54.339 53.050 -0.137 0.000 0.848 286 N CB -0.395 38.062 38.487 -0.051 0.000 1.021 286 N HN 0.230 nan 8.380 nan 0.000 0.422 287 L N 0.489 121.722 121.223 0.016 0.000 2.201 287 L HA -0.086 4.254 4.340 -0.000 0.000 0.212 287 L C 2.083 179.020 176.870 0.112 0.000 1.105 287 L CA 1.740 56.618 54.840 0.062 0.000 0.775 287 L CB -0.945 41.146 42.059 0.053 0.000 0.913 287 L HN 0.278 nan 8.230 nan 0.000 0.440 288 H N -1.179 117.898 119.070 0.012 0.000 2.421 288 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 288 H C 1.881 177.334 175.328 0.209 0.000 1.087 288 H CA 2.142 58.230 56.048 0.066 0.000 1.330 288 H CB -0.360 29.415 29.762 0.021 0.000 1.388 288 H HN 0.625 nan 8.280 nan 0.000 0.526 289 H N -1.236 117.858 119.070 0.041 0.000 2.561 289 H HA 0.003 4.559 4.556 -0.000 0.000 0.278 289 H C 1.393 176.803 175.328 0.137 0.000 1.014 289 H CA 0.762 56.875 56.048 0.108 0.000 1.211 289 H CB 0.414 30.257 29.762 0.135 0.000 1.365 289 H HN 0.406 nan 8.280 nan 0.000 0.594 290 I N -0.611 120.065 120.570 0.177 0.000 3.443 290 I HA -0.112 4.058 4.170 -0.000 0.000 0.277 290 I C 1.601 177.765 176.117 0.078 0.000 1.169 290 I CA 0.203 61.582 61.300 0.132 0.000 1.419 290 I CB 0.342 38.407 38.000 0.108 0.000 1.331 290 I HN 0.122 nan 8.210 nan 0.000 0.458 291 L N 1.290 122.550 121.223 0.062 0.000 2.456 291 L HA 0.020 4.360 4.340 -0.000 0.000 0.224 291 L C 1.083 177.968 176.870 0.025 0.000 1.148 291 L CA 0.695 55.568 54.840 0.055 0.000 0.825 291 L CB -1.217 40.889 42.059 0.079 0.000 0.937 291 L HN 0.519 nan 8.230 nan 0.000 0.450 292 G N 0.987 109.767 108.800 -0.034 0.000 2.372 292 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.290 292 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.290 292 G C 0.607 175.483 174.900 -0.041 0.000 0.965 292 G CA 0.253 45.307 45.100 -0.077 0.000 1.263 292 G HN 0.552 nan 8.290 nan 0.000 0.498 293 G N -0.336 108.459 108.800 -0.008 0.000 3.820 293 G HA2 0.670 4.630 3.960 -0.000 0.000 0.293 293 G HA3 0.670 4.630 3.960 -0.000 0.000 0.293 293 G C 0.857 175.898 174.900 0.235 0.000 1.152 293 G CA 0.841 46.024 45.100 0.139 0.000 0.921 293 G HN 1.684 nan 8.290 nan 0.000 0.544 294 A N 0.188 123.074 122.820 0.110 0.000 2.587 294 A HA 0.348 4.668 4.320 -0.000 0.000 0.233 294 A C 0.085 177.715 177.584 0.077 0.000 1.049 294 A CA 0.072 52.185 52.037 0.126 0.000 0.754 294 A CB 0.406 19.397 19.000 -0.016 0.000 0.977 294 A HN 0.748 nan 8.150 nan 0.000 0.509 295 L N 2.826 124.091 121.223 0.070 0.000 2.307 295 L HA 0.301 4.641 4.340 -0.000 0.000 0.282 295 L C 0.468 177.328 176.870 -0.017 0.000 1.051 295 L CA -0.428 54.422 54.840 0.015 0.000 0.804 295 L CB 0.902 42.965 42.059 0.006 0.000 1.197 295 L HN 0.823 nan 8.230 nan 0.000 0.431 296 N N 5.254 123.936 118.700 -0.029 0.000 2.513 296 N HA 0.130 4.870 4.740 -0.000 0.000 0.268 296 N C -1.970 173.517 175.510 -0.038 0.000 1.180 296 N CA -1.192 51.831 53.050 -0.045 0.000 0.948 296 N CB 1.677 40.137 38.487 -0.045 0.000 1.083 296 N HN 0.465 nan 8.380 nan 0.000 0.455 297 P HA -0.159 nan 4.420 nan 0.000 0.216 297 P C 0.899 178.200 177.300 0.001 0.000 1.157 297 P CA 1.409 64.490 63.100 -0.032 0.000 0.880 297 P CB 0.228 31.897 31.700 -0.052 0.000 0.791 298 N N -0.643 118.047 118.700 -0.017 0.000 2.104 298 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 298 N C 1.724 177.255 175.510 0.035 0.000 1.024 298 N CA 1.644 54.693 53.050 -0.002 0.000 0.853 298 N CB -0.650 37.816 38.487 -0.035 0.000 1.008 298 N HN 0.094 nan 8.380 nan 0.000 0.424 299 A N 1.526 124.349 122.820 0.006 0.000 1.858 299 A HA -0.015 4.305 4.320 -0.000 0.000 0.216 299 A C 2.475 180.064 177.584 0.007 0.000 1.190 299 A CA 1.974 54.011 52.037 -0.001 0.000 0.617 299 A CB -0.985 18.002 19.000 -0.021 0.000 0.827 299 A HN 0.320 nan 8.150 nan 0.000 0.443 300 A N -1.100 121.723 122.820 0.005 0.000 1.881 300 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 300 A C 2.178 179.764 177.584 0.003 0.000 1.215 300 A CA 2.107 54.141 52.037 -0.005 0.000 0.648 300 A CB -1.225 17.773 19.000 -0.005 0.000 0.832 300 A HN 0.859 nan 8.150 nan 0.000 0.455 301 Y N 0.339 120.602 120.300 -0.060 0.000 2.081 301 Y HA -0.233 4.317 4.550 -0.000 0.000 0.280 301 Y C 2.102 177.961 175.900 -0.068 0.000 1.163 301 Y CA 2.079 60.142 58.100 -0.061 0.000 1.135 301 Y CB -0.377 38.048 38.460 -0.058 0.000 0.970 301 Y HN 0.241 nan 8.280 nan 0.000 0.498 302 L N -0.493 120.795 121.223 0.108 0.000 2.137 302 L HA -0.290 4.050 4.340 -0.000 0.000 0.213 302 L C 2.300 179.096 176.870 -0.125 0.000 1.085 302 L CA 1.604 56.444 54.840 0.001 0.000 0.760 302 L CB -0.516 41.554 42.059 0.018 0.000 0.893 302 L HN 0.354 nan 8.230 nan 0.000 0.434 303 I N -0.549 119.954 120.570 -0.113 0.000 2.277 303 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 303 I C 2.287 178.304 176.117 -0.167 0.000 1.094 303 I CA 1.061 62.295 61.300 -0.108 0.000 1.393 303 I CB -0.082 37.869 38.000 -0.082 0.000 1.078 303 I HN 0.076 nan 8.210 nan 0.000 0.417 304 I N -0.003 120.421 120.570 -0.242 0.000 2.194 304 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 304 I C 2.699 178.611 176.117 -0.341 0.000 1.093 304 I CA 1.425 62.547 61.300 -0.297 0.000 1.355 304 I CB -0.570 37.201 38.000 -0.380 0.000 1.046 304 I HN 0.229 nan 8.210 nan 0.000 0.413 305 R N 0.919 121.140 120.500 -0.464 0.000 2.075 305 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 305 R C 2.403 178.590 176.300 -0.189 0.000 1.126 305 R CA 1.573 57.453 56.100 -0.365 0.000 0.963 305 R CB -0.504 29.574 30.300 -0.371 0.000 0.858 305 R HN 0.445 nan 8.270 nan 0.000 0.435 306 G N 0.692 109.402 108.800 -0.150 0.000 2.421 306 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 306 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 306 G C 1.395 176.327 174.900 0.053 0.000 1.171 306 G CA 0.672 45.781 45.100 0.015 0.000 0.775 306 G HN 0.242 nan 8.290 nan 0.000 0.543 307 M N 0.390 119.977 119.600 -0.022 0.000 2.539 307 M HA 0.029 4.508 4.480 -0.000 0.000 0.261 307 M C 2.163 178.450 176.300 -0.022 0.000 1.069 307 M CA 0.630 55.916 55.300 -0.023 0.000 1.081 307 M CB -0.026 32.527 32.600 -0.078 0.000 1.412 307 M HN 0.026 nan 8.290 nan 0.000 0.482 308 K N 0.088 120.464 120.400 -0.039 0.000 2.280 308 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 308 K C 1.426 178.079 176.600 0.088 0.000 1.047 308 K CA 1.514 57.782 56.287 -0.032 0.000 0.942 308 K CB -0.373 32.087 32.500 -0.067 0.000 0.739 308 K HN 0.435 nan 8.250 nan 0.000 0.457 309 T N -1.847 112.784 114.554 0.128 0.000 3.415 309 T HA 0.156 4.506 4.350 -0.000 0.000 0.282 309 T C 1.079 175.902 174.700 0.206 0.000 1.007 309 T CA -0.465 61.741 62.100 0.177 0.000 0.958 309 T CB 0.040 68.967 68.868 0.099 0.000 1.171 309 T HN -0.116 nan 8.240 nan 0.000 0.500 310 L N 2.827 124.203 121.223 0.256 0.000 1.961 310 L HA -0.047 4.292 4.340 -0.000 0.000 0.210 310 L C 2.653 179.668 176.870 0.242 0.000 1.072 310 L CA 2.416 57.369 54.840 0.188 0.000 0.749 310 L CB -0.971 41.134 42.059 0.077 0.000 0.889 310 L HN 0.657 nan 8.230 nan 0.000 0.432 311 H N -0.105 118.958 119.070 -0.013 0.000 2.265 311 H HA -0.221 4.335 4.556 -0.000 0.000 0.295 311 H C 2.292 177.620 175.328 -0.001 0.000 1.084 311 H CA 2.216 58.254 56.048 -0.016 0.000 1.261 311 H CB -1.619 28.134 29.762 -0.014 0.000 1.360 311 H HN 0.400 nan 8.280 nan 0.000 0.487 312 L N 0.284 121.241 121.223 -0.443 0.000 2.010 312 L HA -0.250 4.090 4.340 -0.000 0.000 0.219 312 L C 3.062 179.880 176.870 -0.087 0.000 1.077 312 L CA 2.246 56.896 54.840 -0.316 0.000 0.773 312 L CB -0.666 41.187 42.059 -0.344 0.000 0.892 312 L HN 0.252 nan 8.230 nan 0.000 0.436 313 R N -0.558 119.932 120.500 -0.017 0.000 2.066 313 R HA -0.107 4.232 4.340 -0.000 0.000 0.232 313 R C 2.272 178.610 176.300 0.062 0.000 1.131 313 R CA 1.248 57.370 56.100 0.037 0.000 0.955 313 R CB -0.435 29.900 30.300 0.059 0.000 0.851 313 R HN 0.199 nan 8.270 nan 0.000 0.432 314 V N 1.137 121.079 119.914 0.046 0.000 2.261 314 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 314 V C 2.374 178.476 176.094 0.013 0.000 1.047 314 V CA 1.803 64.105 62.300 0.004 0.000 1.015 314 V CB -0.683 31.110 31.823 -0.049 0.000 0.642 314 V HN 0.374 nan 8.190 nan 0.000 0.446 315 Q N -0.410 119.393 119.800 0.006 0.000 2.028 315 Q HA -0.415 3.925 4.340 -0.000 0.000 0.213 315 Q C 2.421 178.429 176.000 0.012 0.000 1.017 315 Q CA 2.909 58.712 55.803 0.000 0.000 0.875 315 Q CB -0.281 28.447 28.738 -0.017 0.000 0.962 315 Q HN 0.722 nan 8.270 nan 0.000 0.413 316 Q N 0.122 119.932 119.800 0.017 0.000 2.061 316 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 316 Q C 1.916 177.954 176.000 0.064 0.000 0.984 316 Q CA 2.199 58.020 55.803 0.031 0.000 0.846 316 Q CB -0.087 28.676 28.738 0.043 0.000 0.902 316 Q HN 0.406 nan 8.270 nan 0.000 0.421 317 Q N -0.416 119.450 119.800 0.110 0.000 2.084 317 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 317 Q C 2.006 178.099 176.000 0.156 0.000 0.978 317 Q CA 1.243 57.156 55.803 0.183 0.000 0.844 317 Q CB -0.192 28.707 28.738 0.268 0.000 0.898 317 Q HN 0.460 nan 8.270 nan 0.000 0.426 318 N N 0.226 118.995 118.700 0.115 0.000 2.094 318 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 318 N C 1.742 177.318 175.510 0.110 0.000 1.023 318 N CA 1.366 54.498 53.050 0.136 0.000 0.857 318 N CB -0.208 38.320 38.487 0.068 0.000 1.013 318 N HN 0.080 nan 8.380 nan 0.000 0.426 319 S N -0.023 115.690 115.700 0.023 0.000 2.331 319 S HA -0.069 4.401 4.470 -0.000 0.000 0.208 319 S C 2.021 176.526 174.600 -0.158 0.000 1.032 319 S CA 1.534 59.693 58.200 -0.068 0.000 0.991 319 S CB -0.872 62.261 63.200 -0.112 0.000 0.980 319 S HN 0.349 nan 8.310 nan 0.000 0.433 320 T N 2.997 117.461 114.554 -0.151 0.000 2.635 320 T HA -0.314 4.036 4.350 -0.000 0.000 0.265 320 T C 1.949 176.395 174.700 -0.424 0.000 1.058 320 T CA 1.806 63.817 62.100 -0.149 0.000 1.162 320 T CB -0.971 67.892 68.868 -0.008 0.000 0.859 320 T HN 0.489 nan 8.240 nan 0.000 0.449 321 A N 1.546 124.126 122.820 -0.400 0.000 1.852 321 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 321 A C 2.257 179.513 177.584 -0.547 0.000 1.215 321 A CA 2.101 53.853 52.037 -0.475 0.000 0.641 321 A CB -1.192 17.827 19.000 0.032 0.000 0.838 321 A HN 0.421 nan 8.150 nan 0.000 0.450 322 L N 0.103 121.100 121.223 -0.377 0.000 1.976 322 L HA -0.261 4.079 4.340 -0.000 0.000 0.223 322 L C 2.532 179.242 176.870 -0.267 0.000 1.081 322 L CA 2.616 57.272 54.840 -0.307 0.000 0.784 322 L CB -0.971 41.108 42.059 0.033 0.000 0.896 322 L HN 0.456 nan 8.230 nan 0.000 0.438 323 R N -1.472 118.886 120.500 -0.237 0.000 2.096 323 R HA -0.203 4.137 4.340 -0.000 0.000 0.240 323 R C 2.187 178.429 176.300 -0.096 0.000 1.139 323 R CA 1.780 57.755 56.100 -0.208 0.000 0.952 323 R CB -0.591 29.439 30.300 -0.450 0.000 0.854 323 R HN 0.391 nan 8.270 nan 0.000 0.436 324 M N 0.351 119.883 119.600 -0.114 0.000 2.159 324 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 324 M C 2.378 178.573 176.300 -0.175 0.000 1.063 324 M CA 1.502 56.708 55.300 -0.157 0.000 1.110 324 M CB -1.121 31.136 32.600 -0.572 0.000 1.374 324 M HN 0.202 nan 8.290 nan 0.000 0.411 325 A N 0.075 122.749 122.820 -0.242 0.000 1.849 325 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 325 A C 2.077 179.584 177.584 -0.127 0.000 1.202 325 A CA 2.121 54.044 52.037 -0.191 0.000 0.629 325 A CB -0.963 17.821 19.000 -0.361 0.000 0.834 325 A HN 0.557 nan 8.150 nan 0.000 0.447 326 E N -0.464 119.664 120.200 -0.120 0.000 2.065 326 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 326 E C 1.942 178.501 176.600 -0.069 0.000 1.016 326 E CA 1.556 57.906 56.400 -0.083 0.000 0.818 326 E CB -0.416 29.239 29.700 -0.076 0.000 0.749 326 E HN 0.680 nan 8.360 nan 0.000 0.453 327 I N 0.913 121.448 120.570 -0.058 0.000 2.236 327 I HA -0.328 3.842 4.170 -0.000 0.000 0.249 327 I C 2.391 178.477 176.117 -0.052 0.000 1.102 327 I CA 1.095 62.373 61.300 -0.036 0.000 1.365 327 I CB -0.327 37.664 38.000 -0.014 0.000 1.051 327 I HN 0.176 nan 8.210 nan 0.000 0.420 328 L N 0.214 121.369 121.223 -0.114 0.000 2.023 328 L HA -0.204 4.136 4.340 -0.000 0.000 0.205 328 L C 2.621 179.419 176.870 -0.119 0.000 1.073 328 L CA 1.390 56.116 54.840 -0.191 0.000 0.745 328 L CB -0.549 41.300 42.059 -0.350 0.000 0.900 328 L HN 0.220 nan 8.230 nan 0.000 0.435 329 E N 0.412 120.555 120.200 -0.094 0.000 2.097 329 E HA -0.282 4.068 4.350 -0.000 0.000 0.196 329 E C 2.089 178.651 176.600 -0.064 0.000 1.000 329 E CA 1.574 57.928 56.400 -0.077 0.000 0.804 329 E CB -0.027 29.629 29.700 -0.075 0.000 0.740 329 E HN 0.454 nan 8.360 nan 0.000 0.454 330 A N 0.581 123.370 122.820 -0.052 0.000 2.014 330 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 330 A C 1.169 178.727 177.584 -0.044 0.000 1.163 330 A CA 0.570 52.577 52.037 -0.051 0.000 0.652 330 A CB -0.600 18.370 19.000 -0.050 0.000 0.808 330 A HN 0.437 nan 8.150 nan 0.000 0.449 331 H N 0.826 119.830 119.070 -0.109 0.000 2.972 331 H HA 0.036 4.592 4.556 -0.000 0.000 0.343 331 H C -1.378 173.891 175.328 -0.098 0.000 1.054 331 H CA -0.494 55.488 56.048 -0.110 0.000 1.412 331 H CB 1.124 30.796 29.762 -0.150 0.000 1.385 331 H HN 0.145 nan 8.280 nan 0.000 0.600 332 P HA -0.074 nan 4.420 nan 0.000 0.216 332 P C 0.795 178.143 177.300 0.079 0.000 1.153 332 P CA 1.234 64.292 63.100 -0.070 0.000 0.844 332 P CB 0.386 31.990 31.700 -0.161 0.000 0.787 333 K N -0.437 120.141 120.400 0.298 0.000 2.486 333 K HA 0.084 4.404 4.320 -0.000 0.000 0.194 333 K C 0.329 176.953 176.600 0.041 0.000 1.033 333 K CA 0.214 56.592 56.287 0.151 0.000 1.004 333 K CB -0.124 32.448 32.500 0.121 0.000 0.798 333 K HN -0.006 nan 8.250 nan 0.000 0.495 334 V N 1.858 121.802 119.914 0.051 0.000 2.304 334 V HA 0.134 4.254 4.120 -0.000 0.000 0.262 334 V C 1.134 177.247 176.094 0.032 0.000 1.061 334 V CA -0.320 61.967 62.300 -0.023 0.000 0.872 334 V CB 0.909 32.649 31.823 -0.138 0.000 1.077 334 V HN 0.169 nan 8.190 nan 0.000 0.480 335 R N 2.791 123.338 120.500 0.079 0.000 2.083 335 R HA -0.096 4.244 4.340 -0.000 0.000 0.237 335 R C 0.864 177.215 176.300 0.086 0.000 1.137 335 R CA 1.655 57.804 56.100 0.082 0.000 0.951 335 R CB 0.099 30.470 30.300 0.119 0.000 0.851 335 R HN 0.744 nan 8.270 nan 0.000 0.434 336 H N -1.769 117.328 119.070 0.046 0.000 3.037 336 H HA 0.458 5.014 4.556 -0.000 0.000 0.355 336 H C -1.810 173.511 175.328 -0.011 0.000 1.263 336 H CA -0.835 55.181 56.048 -0.054 0.000 1.129 336 H CB 1.936 31.618 29.762 -0.133 0.000 1.861 336 H HN -0.078 nan 8.280 nan 0.000 0.546 337 V N 4.296 124.422 119.914 0.354 0.000 2.623 337 V HA 0.269 4.389 4.120 -0.000 0.000 0.304 337 V C -1.212 174.963 176.094 0.135 0.000 1.054 337 V CA -0.674 61.785 62.300 0.265 0.000 0.882 337 V CB 1.546 33.465 31.823 0.161 0.000 1.002 337 V HN 0.566 nan 8.190 nan 0.000 0.424 338 Y N 4.635 125.165 120.300 0.383 0.000 2.331 338 Y HA 0.749 5.299 4.550 -0.000 0.000 0.338 338 Y C -0.531 175.640 175.900 0.451 0.000 0.992 338 Y CA -0.755 57.561 58.100 0.360 0.000 1.121 338 Y CB 1.433 40.072 38.460 0.299 0.000 1.184 338 Y HN 0.647 nan 8.280 nan 0.000 0.469 339 Y N 5.012 125.552 120.300 0.400 0.000 2.273 339 Y HA 0.240 4.790 4.550 -0.000 0.000 0.316 339 Y C -2.568 173.251 175.900 -0.134 0.000 1.294 339 Y CA -2.382 55.802 58.100 0.141 0.000 1.198 339 Y CB 1.846 40.359 38.460 0.089 0.000 1.299 339 Y HN 0.271 nan 8.280 nan 0.000 0.413 340 P HA -0.088 nan 4.420 nan 0.000 0.217 340 P C 1.434 178.083 177.300 -1.084 0.000 1.148 340 P CA 2.411 64.910 63.100 -1.001 0.000 0.828 340 P CB 0.263 31.619 31.700 -0.573 0.000 0.783 341 G N -0.539 107.313 108.800 -1.579 0.000 2.432 341 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 341 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 341 G C 0.588 175.007 174.900 -0.803 0.000 1.135 341 G CA 0.228 44.369 45.100 -1.598 0.000 0.767 341 G HN 0.216 nan 8.290 nan 0.000 0.550 342 L N 0.363 121.362 121.223 -0.375 0.000 2.452 342 L HA 0.117 4.457 4.340 -0.000 0.000 0.267 342 L C 1.668 178.216 176.870 -0.537 0.000 1.188 342 L CA -0.379 54.279 54.840 -0.303 0.000 0.821 342 L CB 0.693 42.724 42.059 -0.046 0.000 1.102 342 L HN 0.175 nan 8.230 nan 0.000 0.470 343 Q N 0.600 120.194 119.800 -0.344 0.000 2.378 343 Q HA -0.072 4.268 4.340 -0.000 0.000 0.205 343 Q C 1.874 177.891 176.000 0.028 0.000 0.954 343 Q CA 1.215 56.947 55.803 -0.119 0.000 0.901 343 Q CB 0.151 28.900 28.738 0.017 0.000 0.981 343 Q HN 0.837 nan 8.270 nan 0.000 0.483 344 S N -0.185 115.508 115.700 -0.012 0.000 2.489 344 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 344 S C 0.800 175.450 174.600 0.082 0.000 0.995 344 S CA 0.072 58.282 58.200 0.016 0.000 0.934 344 S CB -0.280 62.895 63.200 -0.043 0.000 0.771 344 S HN 0.366 nan 8.310 nan 0.000 0.522 345 H N 3.484 122.570 119.070 0.025 0.000 2.929 345 H HA 0.132 4.688 4.556 -0.000 0.000 0.317 345 H C -1.833 173.577 175.328 0.136 0.000 1.031 345 H CA -1.410 54.685 56.048 0.079 0.000 1.466 345 H CB 1.055 30.836 29.762 0.031 0.000 1.482 345 H HN -0.032 nan 8.280 nan 0.000 0.561 346 P HA -0.196 nan 4.420 nan 0.000 0.218 346 P C 0.442 177.904 177.300 0.271 0.000 1.154 346 P CA 1.591 64.721 63.100 0.051 0.000 0.872 346 P CB 0.288 31.941 31.700 -0.080 0.000 0.790 347 E N -2.201 118.226 120.200 0.378 0.000 2.496 347 E HA 0.012 4.362 4.350 -0.000 0.000 0.202 347 E C 1.066 177.733 176.600 0.112 0.000 1.021 347 E CA -0.218 56.288 56.400 0.176 0.000 1.015 347 E CB -0.854 28.902 29.700 0.094 0.000 1.102 347 E HN 0.379 nan 8.360 nan 0.000 0.452 348 H N 3.198 122.406 119.070 0.229 0.000 2.390 348 H HA -0.196 4.359 4.556 -0.000 0.000 0.298 348 H C 1.972 177.349 175.328 0.082 0.000 1.106 348 H CA 2.515 58.619 56.048 0.093 0.000 1.297 348 H CB -0.125 29.703 29.762 0.111 0.000 1.375 348 H HN 0.408 nan 8.280 nan 0.000 0.509 349 H N -0.783 118.216 119.070 -0.119 0.000 2.423 349 H HA -0.054 4.502 4.556 -0.000 0.000 0.297 349 H C 2.351 177.636 175.328 -0.072 0.000 1.075 349 H CA 1.411 57.349 56.048 -0.184 0.000 1.342 349 H CB -0.719 28.990 29.762 -0.088 0.000 1.395 349 H HN 0.463 nan 8.280 nan 0.000 0.530 350 I N 1.340 121.581 120.570 -0.548 0.000 2.235 350 I HA -0.110 4.060 4.170 -0.000 0.000 0.241 350 I C 3.080 179.133 176.117 -0.106 0.000 1.085 350 I CA 0.887 62.005 61.300 -0.302 0.000 1.378 350 I CB -0.501 37.306 38.000 -0.322 0.000 1.076 350 I HN 0.270 nan 8.210 nan 0.000 0.415 351 A N 0.971 123.765 122.820 -0.043 0.000 1.903 351 A HA -0.303 4.016 4.320 -0.000 0.000 0.219 351 A C 2.378 180.071 177.584 0.181 0.000 1.191 351 A CA 2.105 54.207 52.037 0.108 0.000 0.638 351 A CB -0.678 18.446 19.000 0.207 0.000 0.823 351 A HN 0.329 nan 8.150 nan 0.000 0.451 352 K N -0.504 119.996 120.400 0.168 0.000 2.209 352 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 352 K C 2.138 178.759 176.600 0.036 0.000 1.048 352 K CA 1.593 57.966 56.287 0.144 0.000 0.940 352 K CB -0.084 32.397 32.500 -0.031 0.000 0.729 352 K HN 0.622 nan 8.250 nan 0.000 0.451 353 K N 0.647 121.045 120.400 -0.004 0.000 2.211 353 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 353 K C 1.653 178.238 176.600 -0.024 0.000 1.052 353 K CA 1.008 57.286 56.287 -0.015 0.000 0.973 353 K CB 0.229 32.718 32.500 -0.019 0.000 0.766 353 K HN 0.204 nan 8.250 nan 0.000 0.466 354 Q N -0.334 119.448 119.800 -0.031 0.000 2.280 354 Q HA 0.242 4.582 4.340 -0.000 0.000 0.228 354 Q C 0.447 176.410 176.000 -0.062 0.000 0.857 354 Q CA -0.232 55.548 55.803 -0.039 0.000 0.939 354 Q CB 0.395 29.114 28.738 -0.032 0.000 1.114 354 Q HN 0.144 nan 8.270 nan 0.000 0.514 355 M N 0.822 120.367 119.600 -0.092 0.000 2.762 355 M HA 0.336 4.816 4.480 -0.000 0.000 0.306 355 M C 0.380 176.529 176.300 -0.252 0.000 1.223 355 M CA -0.207 54.982 55.300 -0.186 0.000 0.896 355 M CB 2.033 34.473 32.600 -0.267 0.000 1.684 355 M HN 0.122 nan 8.290 nan 0.000 0.491 356 T N -3.140 111.224 114.554 -0.317 0.000 2.975 356 T HA 0.435 4.785 4.350 -0.000 0.000 0.261 356 T C 0.390 174.835 174.700 -0.425 0.000 0.984 356 T CA 0.204 62.134 62.100 -0.282 0.000 0.911 356 T CB 0.373 69.145 68.868 -0.159 0.000 1.127 356 T HN 0.834 nan 8.240 nan 0.000 0.514 357 G N 0.040 108.469 108.800 -0.619 0.000 2.788 357 G HA2 0.575 4.534 3.960 -0.000 0.000 0.293 357 G HA3 0.575 4.534 3.960 -0.000 0.000 0.293 357 G C -1.318 173.002 174.900 -0.967 0.000 1.392 357 G CA -0.956 43.765 45.100 -0.632 0.000 0.810 357 G HN 0.123 nan 8.290 nan 0.000 0.508 358 F N 0.694 120.637 119.950 -0.012 0.000 2.777 358 F HA 0.536 5.063 4.527 -0.000 0.000 0.361 358 F C 1.138 176.937 175.800 -0.002 0.000 1.254 358 F CA -0.072 57.838 58.000 -0.149 0.000 1.181 358 F CB 0.883 39.582 39.000 -0.502 0.000 1.082 358 F HN 1.129 nan 8.300 nan 0.000 0.510 359 G N 0.701 109.599 108.800 0.163 0.000 2.796 359 G HA2 0.013 3.973 3.960 -0.000 0.000 0.226 359 G HA3 0.013 3.973 3.960 -0.000 0.000 0.226 359 G C 0.787 175.947 174.900 0.433 0.000 1.381 359 G CA -0.287 44.947 45.100 0.223 0.000 0.867 359 G HN 0.762 nan 8.290 nan 0.000 0.552 360 G N -0.722 108.407 108.800 0.548 0.000 3.377 360 G HA2 0.699 4.659 3.960 -0.000 0.000 0.257 360 G HA3 0.699 4.659 3.960 -0.000 0.000 0.257 360 G C 0.506 175.816 174.900 0.683 0.000 1.038 360 G CA 1.260 46.720 45.100 0.600 0.000 0.809 360 G HN 1.905 nan 8.290 nan 0.000 0.526 361 A N 0.381 123.578 122.820 0.628 0.000 2.301 361 A HA 0.735 5.055 4.320 -0.000 0.000 0.298 361 A C -0.902 176.955 177.584 0.455 0.000 1.185 361 A CA -0.338 51.968 52.037 0.448 0.000 0.830 361 A CB 1.516 20.713 19.000 0.329 0.000 1.112 361 A HN 0.341 nan 8.150 nan 0.000 0.508 362 V N 2.454 122.606 119.914 0.396 0.000 2.623 362 V HA 0.435 4.555 4.120 -0.000 0.000 0.304 362 V C -0.111 176.209 176.094 0.376 0.000 1.054 362 V CA -0.458 62.111 62.300 0.449 0.000 0.882 362 V CB 2.082 34.221 31.823 0.527 0.000 1.002 362 V HN 0.947 nan 8.190 nan 0.000 0.424 363 S N 5.013 120.931 115.700 0.364 0.000 2.593 363 S HA 0.952 5.422 4.470 -0.000 0.000 0.297 363 S C -0.784 174.144 174.600 0.546 0.000 1.112 363 S CA -0.518 57.825 58.200 0.240 0.000 1.043 363 S CB 1.426 64.676 63.200 0.084 0.000 1.054 363 S HN 0.755 nan 8.310 nan 0.000 0.516 364 F N -1.207 118.972 119.950 0.381 0.000 2.690 364 F HA 0.521 5.048 4.527 -0.000 0.000 0.311 364 F C -1.071 174.916 175.800 0.312 0.000 1.111 364 F CA -1.091 57.139 58.000 0.384 0.000 1.003 364 F CB 0.851 39.999 39.000 0.246 0.000 1.283 364 F HN 0.412 nan 8.300 nan 0.000 0.442 365 E N 2.485 123.003 120.200 0.530 0.000 2.249 365 E HA 0.550 4.899 4.350 -0.000 0.000 0.280 365 E C -0.987 175.823 176.600 0.349 0.000 1.016 365 E CA -1.136 55.480 56.400 0.360 0.000 0.830 365 E CB 2.716 32.613 29.700 0.328 0.000 1.081 365 E HN 0.468 nan 8.360 nan 0.000 0.395 366 V N 2.103 122.171 119.914 0.256 0.000 2.539 366 V HA 0.005 4.125 4.120 -0.000 0.000 0.292 366 V C 0.097 176.256 176.094 0.109 0.000 1.045 366 V CA -0.608 61.792 62.300 0.166 0.000 0.945 366 V CB 1.579 33.470 31.823 0.114 0.000 0.993 366 V HN 0.673 nan 8.190 nan 0.000 0.464 367 D N 3.261 123.701 120.400 0.067 0.000 2.540 367 D HA 0.442 5.082 4.640 -0.000 0.000 0.237 367 D C 0.399 176.731 176.300 0.054 0.000 1.181 367 D CA 1.177 55.212 54.000 0.059 0.000 1.119 367 D CB -0.375 40.451 40.800 0.043 0.000 1.119 367 D HN 0.809 nan 8.370 nan 0.000 0.498 368 G N 1.799 110.640 108.800 0.068 0.000 2.510 368 G HA2 0.313 4.273 3.960 -0.000 0.000 0.277 368 G HA3 0.313 4.273 3.960 -0.000 0.000 0.277 368 G C -1.360 173.585 174.900 0.075 0.000 1.223 368 G CA -0.347 44.793 45.100 0.066 0.000 0.887 368 G HN 0.353 nan 8.290 nan 0.000 0.485 369 D N -1.208 119.238 120.400 0.077 0.000 2.727 369 D HA 0.370 5.010 4.640 -0.000 0.000 0.264 369 D C 1.398 177.753 176.300 0.092 0.000 1.101 369 D CA -0.735 53.314 54.000 0.082 0.000 1.122 369 D CB 0.740 41.583 40.800 0.072 0.000 1.390 369 D HN 0.350 nan 8.370 nan 0.000 0.606 370 L N -0.221 121.062 121.223 0.100 0.000 1.957 370 L HA -0.205 4.135 4.340 -0.000 0.000 0.228 370 L C 2.300 179.217 176.870 0.079 0.000 1.086 370 L CA 1.658 56.562 54.840 0.106 0.000 0.796 370 L CB -0.930 41.216 42.059 0.145 0.000 0.900 370 L HN 0.447 nan 8.230 nan 0.000 0.439 371 L N -0.283 120.983 121.223 0.072 0.000 2.081 371 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 371 L C 2.578 179.486 176.870 0.063 0.000 1.080 371 L CA 2.121 56.993 54.840 0.054 0.000 0.754 371 L CB -1.721 40.370 42.059 0.052 0.000 0.893 371 L HN 0.427 nan 8.230 nan 0.000 0.433 372 T N -1.115 113.485 114.554 0.076 0.000 2.668 372 T HA -0.142 4.208 4.350 -0.000 0.000 0.262 372 T C 1.866 176.641 174.700 0.124 0.000 1.045 372 T CA 1.838 63.991 62.100 0.088 0.000 1.152 372 T CB -0.194 68.721 68.868 0.079 0.000 0.864 372 T HN 0.323 nan 8.240 nan 0.000 0.419 373 T N 2.247 116.879 114.554 0.131 0.000 2.665 373 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 373 T C 2.323 177.140 174.700 0.194 0.000 1.035 373 T CA 1.390 63.602 62.100 0.187 0.000 1.151 373 T CB -0.703 68.256 68.868 0.150 0.000 0.862 373 T HN 0.430 nan 8.240 nan 0.000 0.438 374 A N 1.704 124.584 122.820 0.100 0.000 1.859 374 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 374 A C 2.201 179.817 177.584 0.053 0.000 1.198 374 A CA 2.354 54.415 52.037 0.040 0.000 0.629 374 A CB -0.774 18.224 19.000 -0.003 0.000 0.830 374 A HN 0.519 nan 8.150 nan 0.000 0.446 375 K N -1.580 118.866 120.400 0.078 0.000 2.127 375 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 375 K C 1.767 178.447 176.600 0.134 0.000 1.047 375 K CA 2.000 58.337 56.287 0.083 0.000 0.927 375 K CB -0.376 32.178 32.500 0.090 0.000 0.716 375 K HN 0.458 nan 8.250 nan 0.000 0.450 376 F N 1.570 121.539 119.950 0.032 0.000 2.014 376 F HA -0.235 4.292 4.527 -0.000 0.000 0.295 376 F C 2.069 177.895 175.800 0.043 0.000 1.145 376 F CA 1.945 59.975 58.000 0.049 0.000 1.178 376 F CB -1.182 37.868 39.000 0.083 0.000 0.972 376 F HN -0.055 nan 8.300 nan 0.000 0.476 377 V N -0.346 119.325 119.914 -0.405 0.000 2.380 377 V HA -0.298 3.822 4.120 -0.000 0.000 0.251 377 V C 1.986 177.899 176.094 -0.301 0.000 1.063 377 V CA 2.554 64.540 62.300 -0.523 0.000 1.055 377 V CB -1.223 30.423 31.823 -0.294 0.000 0.657 377 V HN 0.347 nan 8.190 nan 0.000 0.455 378 D N 1.027 121.332 120.400 -0.159 0.000 2.218 378 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 378 D C 2.235 178.479 176.300 -0.095 0.000 0.976 378 D CA 1.746 55.683 54.000 -0.105 0.000 0.853 378 D CB -0.319 40.449 40.800 -0.055 0.000 0.939 378 D HN 0.657 nan 8.370 nan 0.000 0.481 379 A N 0.342 123.110 122.820 -0.086 0.000 1.929 379 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 379 A C 1.191 178.731 177.584 -0.073 0.000 1.176 379 A CA 0.195 52.208 52.037 -0.041 0.000 0.628 379 A CB -0.580 18.445 19.000 0.041 0.000 0.816 379 A HN 0.192 nan 8.150 nan 0.000 0.444 380 L N 0.024 121.154 121.223 -0.156 0.000 2.554 380 L HA -0.068 4.272 4.340 -0.000 0.000 0.293 380 L C 1.266 178.070 176.870 -0.109 0.000 1.252 380 L CA 0.258 55.020 54.840 -0.131 0.000 0.862 380 L CB 0.251 42.182 42.059 -0.213 0.000 1.113 380 L HN 0.330 nan 8.230 nan 0.000 0.510 381 K N 2.584 122.936 120.400 -0.079 0.000 2.425 381 K HA 0.240 4.560 4.320 -0.000 0.000 0.201 381 K C 1.414 177.933 176.600 -0.135 0.000 1.128 381 K CA 0.298 56.526 56.287 -0.097 0.000 1.000 381 K CB 0.775 33.239 32.500 -0.061 0.000 0.961 381 K HN 0.528 nan 8.250 nan 0.000 0.555 382 I N 2.277 122.785 120.570 -0.105 0.000 2.499 382 I HA 0.005 4.175 4.170 -0.000 0.000 0.243 382 I C -1.529 174.455 176.117 -0.222 0.000 1.085 382 I CA -0.386 60.839 61.300 -0.124 0.000 1.422 382 I CB -0.679 37.317 38.000 -0.007 0.000 1.165 382 I HN -0.043 nan 8.210 nan 0.000 0.440 383 P HA -0.036 nan 4.420 nan 0.000 0.272 383 P C -1.317 175.807 177.300 -0.293 0.000 1.223 383 P CA 0.508 63.472 63.100 -0.227 0.000 0.784 383 P CB 0.316 31.783 31.700 -0.388 0.000 0.923 384 Y N 0.338 120.543 120.300 -0.159 0.000 2.335 384 Y HA 0.330 4.880 4.550 -0.000 0.000 0.323 384 Y C 1.120 176.915 175.900 -0.176 0.000 1.224 384 Y CA -0.375 57.643 58.100 -0.136 0.000 1.241 384 Y CB 0.771 39.170 38.460 -0.103 0.000 1.235 384 Y HN 0.142 nan 8.280 nan 0.000 0.492 385 I N 3.174 123.754 120.570 0.017 0.000 2.291 385 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 385 I C -0.101 175.994 176.117 -0.038 0.000 1.050 385 I CA 0.056 61.318 61.300 -0.064 0.000 1.245 385 I CB -0.200 37.750 38.000 -0.083 0.000 1.405 385 I HN 0.692 nan 8.210 nan 0.000 0.478 386 A N 7.563 130.349 122.820 -0.056 0.000 2.515 386 A HA 0.734 5.054 4.320 -0.000 0.000 0.292 386 A C -2.916 174.638 177.584 -0.051 0.000 1.065 386 A CA -0.973 51.031 52.037 -0.054 0.000 0.641 386 A CB 0.937 19.899 19.000 -0.063 0.000 1.306 386 A HN 0.345 nan 8.150 nan 0.000 0.441 387 P HA 0.495 nan 4.420 nan 0.000 0.312 387 P C 0.513 177.787 177.300 -0.042 0.000 1.307 387 P CA 0.999 64.086 63.100 -0.022 0.000 0.738 387 P CB 0.314 32.000 31.700 -0.024 0.000 1.422 388 S N -2.226 113.438 115.700 -0.060 0.000 3.769 388 S HA -0.016 4.454 4.470 -0.000 0.000 0.656 388 S C -0.841 173.716 174.600 -0.071 0.000 1.960 388 S CA 0.715 58.782 58.200 -0.223 0.000 2.104 388 S CB -1.510 61.527 63.200 -0.273 0.000 0.328 388 S HN 0.660 nan 8.310 nan 0.000 1.640 389 F N -2.718 117.074 119.950 -0.263 0.000 2.952 389 F HA 0.610 5.137 4.527 -0.000 0.000 0.329 389 F C 0.769 176.281 175.800 -0.480 0.000 1.137 389 F CA -0.052 57.782 58.000 -0.277 0.000 0.889 389 F CB 0.628 39.504 39.000 -0.206 0.000 1.335 389 F HN 1.882 nan 8.300 nan 0.000 0.449 390 G N -0.472 108.201 108.800 -0.211 0.000 2.176 390 G HA2 0.285 4.245 3.960 -0.000 0.000 0.232 390 G HA3 0.285 4.245 3.960 -0.000 0.000 0.232 390 G C 0.185 174.973 174.900 -0.187 0.000 0.986 390 G CA -0.021 44.722 45.100 -0.595 0.000 0.643 390 G HN 1.824 nan 8.290 nan 0.000 0.522 391 G N -1.564 107.167 108.800 -0.115 0.000 2.461 391 G HA2 0.473 4.433 3.960 -0.000 0.000 0.329 391 G HA3 0.473 4.433 3.960 -0.000 0.000 0.329 391 G C 1.266 176.151 174.900 -0.026 0.000 1.170 391 G CA 0.331 45.376 45.100 -0.092 0.000 0.935 391 G HN 0.624 nan 8.290 nan 0.000 0.492 392 C N -0.279 118.960 119.300 -0.103 0.000 2.398 392 C HA -0.053 4.407 4.460 -0.000 0.000 0.279 392 C C 1.333 176.354 174.990 0.052 0.000 1.250 392 C CA 0.682 59.676 59.018 -0.040 0.000 1.786 392 C CB -0.975 26.700 27.740 -0.109 0.000 2.018 392 C HN 0.674 nan 8.230 nan 0.000 0.494 393 E N 0.813 121.046 120.200 0.055 0.000 2.313 393 E HA 0.265 4.615 4.350 -0.000 0.000 0.276 393 E C 0.023 176.706 176.600 0.138 0.000 1.031 393 E CA 0.165 56.644 56.400 0.132 0.000 0.857 393 E CB 0.562 30.361 29.700 0.165 0.000 1.040 393 E HN 0.164 nan 8.360 nan 0.000 0.408 394 S N 2.044 117.840 115.700 0.159 0.000 2.545 394 S HA 0.435 4.905 4.470 -0.000 0.000 0.275 394 S C -0.147 174.455 174.600 0.004 0.000 1.299 394 S CA -0.431 57.844 58.200 0.126 0.000 1.048 394 S CB 0.158 63.485 63.200 0.212 0.000 0.938 394 S HN 0.300 nan 8.310 nan 0.000 0.496 395 I N 3.015 123.507 120.570 -0.129 0.000 2.730 395 I HA 0.579 4.749 4.170 -0.000 0.000 0.298 395 I C -0.786 175.049 176.117 -0.470 0.000 1.089 395 I CA -0.996 60.185 61.300 -0.198 0.000 1.041 395 I CB 2.123 40.081 38.000 -0.070 0.000 1.235 395 I HN 0.314 nan 8.210 nan 0.000 0.423 396 V N 0.904 120.555 119.914 -0.439 0.000 3.040 396 V HA 0.836 4.956 4.120 -0.000 0.000 0.312 396 V C -1.354 174.583 176.094 -0.262 0.000 1.115 396 V CA -0.530 61.473 62.300 -0.495 0.000 0.998 396 V CB 2.200 33.645 31.823 -0.629 0.000 1.042 396 V HN 0.899 nan 8.190 nan 0.000 0.433 397 D N 1.282 121.557 120.400 -0.208 0.000 2.683 397 D HA 0.197 4.837 4.640 -0.000 0.000 0.246 397 D C -1.390 174.850 176.300 -0.100 0.000 1.238 397 D CA -0.528 53.397 54.000 -0.125 0.000 0.759 397 D CB 2.375 43.132 40.800 -0.073 0.000 1.349 397 D HN 0.594 nan 8.370 nan 0.000 0.426 398 Q N 1.155 120.918 119.800 -0.061 0.000 2.730 398 Q HA 0.297 4.637 4.340 -0.000 0.000 0.244 398 Q C -1.779 174.239 176.000 0.030 0.000 1.176 398 Q CA -1.974 53.813 55.803 -0.027 0.000 1.024 398 Q CB 1.292 30.017 28.738 -0.022 0.000 1.215 398 Q HN 0.186 nan 8.270 nan 0.000 0.542 399 P HA -0.382 nan 4.420 nan 0.000 0.230 399 P C 0.883 178.340 177.300 0.260 0.000 1.150 399 P CA 2.281 65.465 63.100 0.140 0.000 0.933 399 P CB 0.221 31.950 31.700 0.047 0.000 0.785 400 A N -1.415 121.507 122.820 0.170 0.000 1.903 400 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 400 A C 2.239 180.065 177.584 0.404 0.000 1.191 400 A CA 2.416 54.603 52.037 0.249 0.000 0.638 400 A CB -1.537 17.586 19.000 0.206 0.000 0.823 400 A HN 0.222 nan 8.150 nan 0.000 0.451 401 I N -2.530 118.199 120.570 0.265 0.000 2.385 401 I HA -0.100 4.070 4.170 -0.000 0.000 0.244 401 I C 2.490 178.685 176.117 0.130 0.000 1.089 401 I CA 1.013 62.412 61.300 0.164 0.000 1.410 401 I CB -0.356 37.522 38.000 -0.204 0.000 1.117 401 I HN 0.237 nan 8.210 nan 0.000 0.429 402 M N 1.084 120.727 119.600 0.072 0.000 2.116 402 M HA -0.219 4.261 4.480 -0.000 0.000 0.255 402 M C 1.485 177.833 176.300 0.081 0.000 1.075 402 M CA 1.882 57.213 55.300 0.052 0.000 1.087 402 M CB -0.629 31.994 32.600 0.038 0.000 1.340 402 M HN 0.252 nan 8.290 nan 0.000 0.402 403 S N -3.096 112.685 115.700 0.135 0.000 3.082 403 S HA 0.265 4.735 4.470 -0.000 0.000 0.253 403 S C -0.033 174.437 174.600 -0.218 0.000 0.961 403 S CA -0.533 57.656 58.200 -0.017 0.000 1.129 403 S CB -0.099 63.065 63.200 -0.060 0.000 1.083 403 S HN 0.481 nan 8.310 nan 0.000 0.605 404 Y N -1.182 119.204 120.300 0.143 0.000 2.858 404 Y HA 0.310 4.860 4.550 -0.000 0.000 0.270 404 Y C 1.013 177.017 175.900 0.174 0.000 1.063 404 Y CA -1.075 57.102 58.100 0.130 0.000 1.263 404 Y CB 0.159 38.685 38.460 0.110 0.000 1.378 404 Y HN 0.489 nan 8.280 nan 0.000 0.578 405 W N 3.078 124.453 121.300 0.124 0.000 2.538 405 W HA -0.156 4.504 4.660 -0.000 0.000 0.254 405 W C 1.098 177.653 176.519 0.059 0.000 1.249 405 W CA 1.984 59.377 57.345 0.082 0.000 1.253 405 W CB 0.230 29.720 29.460 0.051 0.000 1.130 405 W HN 0.353 nan 8.180 nan 0.000 0.618 406 D N 0.285 120.740 120.400 0.093 0.000 2.363 406 D HA -0.075 4.565 4.640 -0.000 0.000 0.220 406 D C 0.756 177.020 176.300 -0.061 0.000 0.994 406 D CA 0.566 54.565 54.000 -0.003 0.000 0.890 406 D CB -0.382 40.432 40.800 0.024 0.000 0.906 406 D HN 0.165 nan 8.370 nan 0.000 0.530 407 L N 0.688 121.877 121.223 -0.056 0.000 2.331 407 L HA 0.283 4.623 4.340 -0.000 0.000 0.268 407 L C 0.726 177.503 176.870 -0.155 0.000 1.015 407 L CA -1.099 53.711 54.840 -0.051 0.000 0.807 407 L CB 1.763 43.862 42.059 0.066 0.000 1.293 407 L HN -0.068 nan 8.230 nan 0.000 0.451 408 S N -0.757 114.875 115.700 -0.113 0.000 2.617 408 S HA 0.086 4.556 4.470 -0.000 0.000 0.269 408 S C 0.554 175.086 174.600 -0.114 0.000 1.292 408 S CA -0.511 57.604 58.200 -0.141 0.000 1.010 408 S CB 1.560 64.704 63.200 -0.093 0.000 0.944 408 S HN 0.679 nan 8.310 nan 0.000 0.536 409 Q N 2.043 121.769 119.800 -0.123 0.000 2.173 409 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 409 Q C 1.811 177.785 176.000 -0.044 0.000 0.989 409 Q CA 2.648 58.408 55.803 -0.071 0.000 0.872 409 Q CB -0.665 28.043 28.738 -0.051 0.000 0.909 409 Q HN 0.887 nan 8.270 nan 0.000 0.420 410 S N 0.080 115.751 115.700 -0.047 0.000 2.345 410 S HA -0.094 4.376 4.470 -0.000 0.000 0.219 410 S C 1.514 176.086 174.600 -0.047 0.000 1.031 410 S CA 0.937 59.112 58.200 -0.042 0.000 0.984 410 S CB -0.503 62.672 63.200 -0.040 0.000 0.874 410 S HN 0.388 nan 8.310 nan 0.000 0.451 411 D N 1.269 121.644 120.400 -0.042 0.000 2.263 411 D HA 0.000 4.640 4.640 -0.000 0.000 0.208 411 D C 2.110 178.404 176.300 -0.010 0.000 0.971 411 D CA 0.609 54.592 54.000 -0.029 0.000 0.867 411 D CB -0.183 40.612 40.800 -0.008 0.000 0.929 411 D HN 0.347 nan 8.370 nan 0.000 0.492 412 R N 0.348 120.841 120.500 -0.011 0.000 2.055 412 R HA 0.014 4.354 4.340 -0.000 0.000 0.228 412 R C 2.203 178.478 176.300 -0.042 0.000 1.143 412 R CA 1.103 57.197 56.100 -0.009 0.000 0.945 412 R CB -0.328 29.968 30.300 -0.005 0.000 0.841 412 R HN 0.057 nan 8.270 nan 0.000 0.429 413 A N 1.323 124.121 122.820 -0.038 0.000 2.131 413 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 413 A C 1.897 179.435 177.584 -0.077 0.000 1.158 413 A CA 1.291 53.306 52.037 -0.037 0.000 0.665 413 A CB -0.371 18.612 19.000 -0.028 0.000 0.795 413 A HN 0.240 nan 8.150 nan 0.000 0.460 414 K N -2.124 118.200 120.400 -0.128 0.000 2.362 414 K HA -0.155 4.165 4.320 -0.000 0.000 0.202 414 K C -0.451 175.854 176.600 -0.491 0.000 1.045 414 K CA 1.094 57.205 56.287 -0.293 0.000 0.936 414 K CB -0.147 32.162 32.500 -0.317 0.000 0.747 414 K HN 0.580 nan 8.250 nan 0.000 0.467 415 Y N -0.642 119.648 120.300 -0.016 0.000 2.555 415 Y HA 0.227 4.777 4.550 -0.000 0.000 0.317 415 Y C 0.790 176.714 175.900 0.040 0.000 0.928 415 Y CA -0.435 57.669 58.100 0.006 0.000 1.116 415 Y CB 0.929 39.391 38.460 0.003 0.000 1.169 415 Y HN 0.154 nan 8.280 nan 0.000 0.627 416 G N 0.365 109.249 108.800 0.141 0.000 2.343 416 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.264 416 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.264 416 G C 0.392 175.427 174.900 0.224 0.000 0.989 416 G CA 0.484 45.671 45.100 0.145 0.000 0.627 416 G HN 0.299 nan 8.290 nan 0.000 0.549 417 I N 2.124 122.738 120.570 0.074 0.000 2.705 417 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 417 I C 0.893 177.010 176.117 -0.001 0.000 1.146 417 I CA 0.531 61.789 61.300 -0.070 0.000 1.383 417 I CB -0.636 37.127 38.000 -0.396 0.000 1.454 417 I HN 0.109 nan 8.210 nan 0.000 0.581 418 M N 4.699 124.335 119.600 0.060 0.000 2.409 418 M HA 0.217 4.697 4.480 -0.000 0.000 0.329 418 M C 1.089 177.438 176.300 0.082 0.000 1.180 418 M CA -0.486 54.859 55.300 0.075 0.000 1.053 418 M CB 0.946 33.608 32.600 0.103 0.000 1.586 418 M HN 0.295 nan 8.290 nan 0.000 0.461 419 D N 0.832 121.290 120.400 0.097 0.000 2.310 419 D HA -0.097 4.543 4.640 -0.000 0.000 0.212 419 D C 1.219 177.583 176.300 0.105 0.000 0.965 419 D CA 1.134 55.204 54.000 0.118 0.000 0.879 419 D CB -0.134 40.745 40.800 0.132 0.000 0.921 419 D HN 0.633 nan 8.370 nan 0.000 0.510 420 N N 0.297 119.061 118.700 0.107 0.000 2.220 420 N HA -0.032 4.708 4.740 -0.000 0.000 0.182 420 N C 0.497 176.070 175.510 0.105 0.000 1.023 420 N CA -0.271 52.851 53.050 0.119 0.000 0.856 420 N CB -0.159 38.411 38.487 0.139 0.000 0.997 420 N HN 0.006 nan 8.380 nan 0.000 0.429 421 L N 2.273 123.556 121.223 0.101 0.000 2.795 421 L HA -0.058 4.282 4.340 -0.000 0.000 0.290 421 L C -0.798 176.038 176.870 -0.058 0.000 1.206 421 L CA 0.549 55.420 54.840 0.052 0.000 0.919 421 L CB -0.136 41.944 42.059 0.036 0.000 1.227 421 L HN -0.080 nan 8.230 nan 0.000 0.483 422 V N 6.887 126.670 119.914 -0.218 0.000 2.656 422 V HA 0.542 4.661 4.120 -0.000 0.000 0.307 422 V C 0.068 175.899 176.094 -0.439 0.000 1.051 422 V CA -0.842 61.248 62.300 -0.350 0.000 0.893 422 V CB 1.951 33.492 31.823 -0.471 0.000 0.999 422 V HN 0.744 nan 8.190 nan 0.000 0.426 423 R N 3.358 123.703 120.500 -0.258 0.000 2.288 423 R HA 0.420 4.759 4.340 -0.000 0.000 0.326 423 R C -1.841 174.383 176.300 -0.126 0.000 0.959 423 R CA -0.446 55.556 56.100 -0.164 0.000 0.834 423 R CB 1.024 31.250 30.300 -0.123 0.000 1.157 423 R HN 0.567 nan 8.270 nan 0.000 0.470 424 F N 2.317 122.156 119.950 -0.185 0.000 2.388 424 F HA 0.217 4.744 4.527 -0.000 0.000 0.358 424 F C 0.125 175.740 175.800 -0.309 0.000 1.122 424 F CA -0.373 57.461 58.000 -0.276 0.000 1.056 424 F CB 1.687 40.479 39.000 -0.347 0.000 1.155 424 F HN 0.286 nan 8.300 nan 0.000 0.461 425 S N 7.093 122.765 115.700 -0.047 0.000 2.434 425 S HA 0.408 4.878 4.470 -0.000 0.000 0.318 425 S C -0.560 174.178 174.600 0.230 0.000 1.062 425 S CA -0.496 57.786 58.200 0.136 0.000 1.116 425 S CB -0.631 62.652 63.200 0.139 0.000 0.977 425 S HN 0.370 nan 8.310 nan 0.000 0.480 426 F N 3.798 124.065 119.950 0.529 0.000 2.543 426 F HA 0.358 4.885 4.527 -0.000 0.000 0.375 426 F C 1.605 177.599 175.800 0.323 0.000 1.075 426 F CA 0.481 58.751 58.000 0.451 0.000 1.225 426 F CB 0.318 39.489 39.000 0.284 0.000 1.099 426 F HN 0.690 nan 8.300 nan 0.000 0.561 427 G N 1.766 110.831 108.800 0.442 0.000 2.935 427 G HA2 0.216 4.176 3.960 -0.000 0.000 0.157 427 G HA3 0.216 4.176 3.960 -0.000 0.000 0.157 427 G C 0.468 175.522 174.900 0.256 0.000 1.712 427 G CA -0.153 45.117 45.100 0.283 0.000 1.071 427 G HN 0.464 nan 8.290 nan 0.000 0.539 428 V N 0.099 120.121 119.914 0.179 0.000 3.398 428 V HA 0.193 4.313 4.120 -0.000 0.000 0.298 428 V C 0.336 176.504 176.094 0.124 0.000 1.496 428 V CA 0.099 62.482 62.300 0.138 0.000 1.044 428 V CB 0.186 32.060 31.823 0.084 0.000 0.880 428 V HN 0.548 nan 8.190 nan 0.000 0.443 429 E N 0.896 121.178 120.200 0.136 0.000 2.461 429 E HA 0.027 4.377 4.350 -0.000 0.000 0.263 429 E C -0.035 176.633 176.600 0.114 0.000 1.143 429 E CA 0.230 56.696 56.400 0.111 0.000 0.994 429 E CB 0.258 30.024 29.700 0.110 0.000 0.973 429 E HN 0.311 nan 8.360 nan 0.000 0.457 430 D N -0.215 120.239 120.400 0.089 0.000 2.472 430 D HA -0.061 4.579 4.640 -0.000 0.000 0.237 430 D C 0.201 176.570 176.300 0.114 0.000 1.141 430 D CA 0.143 54.203 54.000 0.100 0.000 0.875 430 D CB 0.354 41.197 40.800 0.072 0.000 1.192 430 D HN 0.360 nan 8.370 nan 0.000 0.450 431 F N 3.004 122.954 119.950 -0.001 0.000 2.025 431 F HA -0.267 4.260 4.527 -0.000 0.000 0.297 431 F C 1.839 177.626 175.800 -0.022 0.000 1.132 431 F CA 1.775 59.756 58.000 -0.032 0.000 1.191 431 F CB -0.257 38.707 39.000 -0.060 0.000 0.963 431 F HN 0.448 nan 8.300 nan 0.000 0.481 432 D N 0.415 120.776 120.400 -0.065 0.000 2.133 432 D HA -0.236 4.404 4.640 -0.000 0.000 0.192 432 D C 1.982 178.176 176.300 -0.176 0.000 1.001 432 D CA 1.824 55.727 54.000 -0.161 0.000 0.844 432 D CB -0.713 40.093 40.800 0.009 0.000 0.944 432 D HN 0.394 nan 8.370 nan 0.000 0.447 433 D N 0.168 120.519 120.400 -0.083 0.000 2.104 433 D HA -0.116 4.524 4.640 -0.000 0.000 0.194 433 D C 2.453 178.710 176.300 -0.072 0.000 0.994 433 D CA 0.530 54.499 54.000 -0.051 0.000 0.830 433 D CB -0.271 40.526 40.800 -0.003 0.000 0.959 433 D HN 0.224 nan 8.370 nan 0.000 0.452 434 L N 0.757 121.923 121.223 -0.095 0.000 1.976 434 L HA -0.164 4.175 4.340 -0.000 0.000 0.209 434 L C 2.570 179.342 176.870 -0.164 0.000 1.071 434 L CA 1.262 56.066 54.840 -0.058 0.000 0.746 434 L CB -0.469 41.593 42.059 0.004 0.000 0.890 434 L HN -0.029 nan 8.230 nan 0.000 0.432 435 K N 0.437 120.584 120.400 -0.421 0.000 2.015 435 K HA -0.295 4.025 4.320 -0.000 0.000 0.216 435 K C 2.129 178.610 176.600 -0.198 0.000 1.052 435 K CA 1.923 57.953 56.287 -0.429 0.000 0.937 435 K CB -0.306 31.753 32.500 -0.734 0.000 0.719 435 K HN 0.273 nan 8.250 nan 0.000 0.446 436 A N 1.324 124.046 122.820 -0.165 0.000 1.927 436 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 436 A C 1.901 179.467 177.584 -0.030 0.000 1.185 436 A CA 2.359 54.351 52.037 -0.075 0.000 0.639 436 A CB -0.966 17.999 19.000 -0.058 0.000 0.820 436 A HN 0.662 nan 8.150 nan 0.000 0.451 437 D N -0.107 120.279 120.400 -0.023 0.000 2.081 437 D HA -0.147 4.492 4.640 -0.000 0.000 0.194 437 D C 1.847 178.189 176.300 0.071 0.000 0.986 437 D CA 1.661 55.676 54.000 0.025 0.000 0.837 437 D CB -0.332 40.493 40.800 0.043 0.000 0.985 437 D HN 0.431 nan 8.370 nan 0.000 0.448 438 I N 0.181 120.802 120.570 0.086 0.000 2.113 438 I HA -0.335 3.835 4.170 -0.000 0.000 0.242 438 I C 2.616 178.818 176.117 0.142 0.000 1.064 438 I CA 0.987 62.392 61.300 0.175 0.000 1.320 438 I CB -0.484 37.559 38.000 0.072 0.000 1.028 438 I HN 0.156 nan 8.210 nan 0.000 0.406 439 L N 0.236 121.477 121.223 0.030 0.000 1.970 439 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 439 L C 2.799 179.705 176.870 0.060 0.000 1.071 439 L CA 1.618 56.468 54.840 0.018 0.000 0.751 439 L CB -0.891 41.175 42.059 0.012 0.000 0.889 439 L HN 0.402 nan 8.230 nan 0.000 0.432 440 Q N 0.690 120.524 119.800 0.057 0.000 2.248 440 Q HA -0.247 4.093 4.340 -0.000 0.000 0.208 440 Q C 1.962 178.020 176.000 0.096 0.000 0.984 440 Q CA 2.001 57.840 55.803 0.061 0.000 0.875 440 Q CB -0.066 28.696 28.738 0.039 0.000 0.910 440 Q HN 0.526 nan 8.270 nan 0.000 0.433 441 A N 0.970 123.883 122.820 0.154 0.000 1.832 441 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 441 A C 2.245 180.002 177.584 0.289 0.000 1.204 441 A CA 1.292 53.483 52.037 0.256 0.000 0.606 441 A CB -0.811 18.422 19.000 0.389 0.000 0.849 441 A HN 0.375 nan 8.150 nan 0.000 0.445 442 L N 0.194 121.534 121.223 0.195 0.000 2.189 442 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 442 L C 2.015 178.907 176.870 0.037 0.000 1.097 442 L CA 1.623 56.423 54.840 -0.066 0.000 0.764 442 L CB -0.769 41.046 42.059 -0.407 0.000 0.900 442 L HN 0.310 nan 8.230 nan 0.000 0.436 443 D N -0.386 120.061 120.400 0.079 0.000 2.203 443 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 443 D C 2.275 178.617 176.300 0.070 0.000 0.997 443 D CA 1.579 55.627 54.000 0.080 0.000 0.863 443 D CB 0.056 40.898 40.800 0.070 0.000 0.928 443 D HN 0.481 nan 8.370 nan 0.000 0.458 444 S N -1.181 114.568 115.700 0.082 0.000 2.503 444 S HA 0.113 4.583 4.470 -0.000 0.000 0.217 444 S C 1.322 175.964 174.600 0.071 0.000 0.999 444 S CA -0.398 57.845 58.200 0.072 0.000 0.914 444 S CB 0.292 63.538 63.200 0.077 0.000 0.782 444 S HN 0.159 nan 8.310 nan 0.000 0.520 445 I N 0.000 120.616 120.570 0.077 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.338 61.300 0.064 0.000 1.566 445 I CB 0.000 38.024 38.000 0.040 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494