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 1vlr_1_B DATA FIRST_RESID 39 DATA SEQUENCE VRLPFSGFRV QKVLRESARD KIIFLHGKVN EXXXXXXXED AVVILEKTPF DATA SEQUENCE QVEHVAQLLT GSPELKLQFS NDIYSTYNLF PPRHLSDIKT TVVYPATEKH DATA SEQUENCE LQKYMRQDLR LIRETGDDYR TITLPYLESQ SLSIQWVYNI LDKKAEADRI DATA SEQUENCE VFENPDPSDG FVLIPDLKWN QQQLDDLYLI AICHRRGIRS LRDLTPEHLP DATA SEQUENCE LLRNILREGQ EAILKRYQVT GDRLRVYLHY LPSYYHLHVH FTALGFEAPG DATA SEQUENCE SGVERAHLLA QVIENLECDP KHYQQRTLTF ALRTDDPLLQ LLQKAQQER 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 39 V HA 0.000 nan 4.120 nan 0.000 0.244 39 V C 0.000 176.047 176.094 -0.079 0.000 1.182 39 V CA 0.000 62.265 62.300 -0.059 0.000 1.235 39 V CB 0.000 31.789 31.823 -0.057 0.000 1.184 40 R N 2.709 123.151 120.500 -0.096 0.000 2.758 40 R HA 0.758 5.098 4.340 -0.001 0.000 0.265 40 R C -0.476 175.703 176.300 -0.201 0.000 1.016 40 R CA -0.996 55.027 56.100 -0.129 0.000 1.040 40 R CB 2.066 32.300 30.300 -0.109 0.000 1.152 40 R HN 0.545 nan 8.270 nan 0.000 0.503 41 L N 2.670 123.716 121.223 -0.295 0.000 2.492 41 L HA 0.053 4.392 4.340 -0.001 0.000 0.280 41 L C -1.141 175.383 176.870 -0.576 0.000 1.240 41 L CA -0.923 53.597 54.840 -0.534 0.000 0.831 41 L CB 0.292 41.880 42.059 -0.784 0.000 1.100 41 L HN 0.430 nan 8.230 nan 0.000 0.505 42 P HA 0.052 nan 4.420 nan 0.000 0.255 42 P C -0.830 176.212 177.300 -0.429 0.000 1.357 42 P CA 0.432 63.300 63.100 -0.387 0.000 0.839 42 P CB -0.205 31.416 31.700 -0.131 0.000 1.356 43 F N -2.575 117.205 119.950 -0.283 0.000 2.831 43 F HA 0.708 5.235 4.527 -0.001 0.000 0.318 43 F C -0.683 175.035 175.800 -0.138 0.000 1.174 43 F CA -1.676 56.140 58.000 -0.307 0.000 0.918 43 F CB 0.257 38.910 39.000 -0.580 0.000 1.364 43 F HN -0.170 nan 8.300 nan 0.000 0.475 44 S N -1.640 114.248 115.700 0.313 0.000 2.732 44 S HA 0.693 5.163 4.470 -0.001 0.000 0.293 44 S C 0.195 174.921 174.600 0.209 0.000 1.159 44 S CA -0.499 57.849 58.200 0.248 0.000 0.847 44 S CB 0.981 64.243 63.200 0.103 0.000 1.169 44 S HN 2.592 nan 8.310 nan 0.000 0.501 45 G N 0.087 108.981 108.800 0.157 0.000 2.246 45 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.273 45 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.273 45 G C -0.246 174.695 174.900 0.069 0.000 1.055 45 G CA 0.038 45.192 45.100 0.090 0.000 0.851 45 G HN 1.121 nan 8.290 nan 0.000 0.500 46 F N 1.582 121.529 119.950 -0.005 0.000 2.590 46 F HA 0.444 4.971 4.527 -0.001 0.000 0.389 46 F C 0.797 176.558 175.800 -0.066 0.000 1.049 46 F CA -0.058 57.891 58.000 -0.086 0.000 1.199 46 F CB 0.485 39.491 39.000 0.011 0.000 1.058 46 F HN 0.129 nan 8.300 nan 0.000 0.556 47 R N 5.667 125.832 120.500 -0.557 0.000 2.439 47 R HA 0.348 4.687 4.340 -0.001 0.000 0.310 47 R C -1.233 174.704 176.300 -0.605 0.000 0.955 47 R CA -1.033 54.839 56.100 -0.379 0.000 0.853 47 R CB 1.187 31.334 30.300 -0.254 0.000 1.171 47 R HN 0.415 nan 8.270 nan 0.000 0.449 48 V N 4.705 124.430 119.914 -0.313 0.000 2.485 48 V HA -0.055 4.065 4.120 -0.001 0.000 0.287 48 V C 1.362 177.299 176.094 -0.262 0.000 1.022 48 V CA 0.432 62.591 62.300 -0.235 0.000 1.067 48 V CB 0.851 32.682 31.823 0.014 0.000 0.967 48 V HN 0.576 nan 8.190 nan 0.000 0.479 49 Q N 3.411 122.987 119.800 -0.373 0.000 2.165 49 Q HA 0.178 4.518 4.340 -0.001 0.000 0.197 49 Q C 0.734 176.638 176.000 -0.160 0.000 0.952 49 Q CA 0.871 56.459 55.803 -0.358 0.000 0.848 49 Q CB 0.395 28.689 28.738 -0.740 0.000 0.931 49 Q HN 0.768 nan 8.270 nan 0.000 0.470 50 K N -0.512 119.842 120.400 -0.077 0.000 2.572 50 K HA 0.290 4.609 4.320 -0.001 0.000 0.263 50 K C -1.518 175.146 176.600 0.106 0.000 0.932 50 K CA -0.328 55.986 56.287 0.044 0.000 0.838 50 K CB 1.996 34.565 32.500 0.116 0.000 1.366 50 K HN -0.203 nan 8.250 nan 0.000 0.425 51 V N 6.370 126.345 119.914 0.102 0.000 2.405 51 V HA 0.092 4.211 4.120 -0.001 0.000 0.264 51 V C 1.393 177.570 176.094 0.140 0.000 1.048 51 V CA -0.099 62.280 62.300 0.132 0.000 0.966 51 V CB 0.561 32.447 31.823 0.106 0.000 1.015 51 V HN 0.779 nan 8.190 nan 0.000 0.477 52 L N 3.798 125.130 121.223 0.183 0.000 2.056 52 L HA 0.095 4.435 4.340 -0.001 0.000 0.207 52 L C 1.297 178.217 176.870 0.083 0.000 1.078 52 L CA 1.346 56.275 54.840 0.148 0.000 0.749 52 L CB -0.073 42.106 42.059 0.200 0.000 0.901 52 L HN 0.602 nan 8.230 nan 0.000 0.433 53 R N -0.171 120.405 120.500 0.127 0.000 2.604 53 R HA 0.264 4.603 4.340 -0.001 0.000 0.261 53 R C -1.693 174.745 176.300 0.229 0.000 1.080 53 R CA -0.493 55.655 56.100 0.080 0.000 0.917 53 R CB 1.711 31.920 30.300 -0.151 0.000 1.252 53 R HN 0.138 nan 8.270 nan 0.000 0.456 54 E N 1.283 121.580 120.200 0.163 0.000 2.408 54 E HA 0.496 4.845 4.350 -0.001 0.000 0.275 54 E C -1.665 175.012 176.600 0.128 0.000 0.935 54 E CA -0.986 55.519 56.400 0.175 0.000 0.775 54 E CB 2.382 32.156 29.700 0.123 0.000 1.277 54 E HN 0.295 nan 8.360 nan 0.000 0.455 55 S N 0.228 116.001 115.700 0.122 0.000 2.736 55 S HA 0.524 4.994 4.470 -0.001 0.000 0.285 55 S C 0.091 174.732 174.600 0.068 0.000 1.163 55 S CA 0.101 58.354 58.200 0.089 0.000 1.025 55 S CB 1.262 64.522 63.200 0.101 0.000 1.030 55 S HN 0.699 nan 8.310 nan 0.000 0.486 56 A N 4.930 127.782 122.820 0.052 0.000 1.968 56 A HA 0.023 4.343 4.320 -0.001 0.000 0.217 56 A C 2.055 179.664 177.584 0.042 0.000 1.169 56 A CA 1.099 53.161 52.037 0.042 0.000 0.638 56 A CB -0.405 18.616 19.000 0.034 0.000 0.812 56 A HN 0.843 nan 8.150 nan 0.000 0.446 57 R N -0.289 120.237 120.500 0.044 0.000 2.073 57 R HA -0.152 4.188 4.340 -0.001 0.000 0.234 57 R C 0.636 176.968 176.300 0.053 0.000 1.134 57 R CA 1.907 58.034 56.100 0.045 0.000 0.952 57 R CB -0.184 30.140 30.300 0.040 0.000 0.850 57 R HN 0.387 nan 8.270 nan 0.000 0.433 58 D N -0.047 120.389 120.400 0.060 0.000 2.350 58 D HA 0.035 4.675 4.640 -0.001 0.000 0.213 58 D C -0.274 176.055 176.300 0.048 0.000 1.031 58 D CA 0.289 54.328 54.000 0.064 0.000 0.861 58 D CB 0.353 41.205 40.800 0.086 0.000 0.926 58 D HN 0.015 nan 8.370 nan 0.000 0.520 59 K N 0.155 120.579 120.400 0.041 0.000 3.393 59 K HA -0.168 4.151 4.320 -0.001 0.000 0.272 59 K C -0.605 175.995 176.600 0.001 0.000 1.004 59 K CA 0.264 56.561 56.287 0.016 0.000 0.764 59 K CB -1.433 31.066 32.500 -0.002 0.000 1.373 59 K HN 0.322 nan 8.250 nan 0.000 0.458 60 I N 0.029 120.615 120.570 0.027 0.000 2.802 60 I HA 0.661 4.831 4.170 -0.001 0.000 0.298 60 I C -1.377 174.761 176.117 0.036 0.000 1.176 60 I CA -1.332 59.963 61.300 -0.009 0.000 1.025 60 I CB 1.484 39.506 38.000 0.036 0.000 1.243 60 I HN 0.259 nan 8.210 nan 0.000 0.424 61 I N 5.683 126.211 120.570 -0.070 0.000 2.656 61 I HA 0.472 4.642 4.170 -0.001 0.000 0.292 61 I C -1.880 174.176 176.117 -0.102 0.000 1.144 61 I CA -0.390 60.934 61.300 0.039 0.000 1.038 61 I CB 1.823 39.839 38.000 0.027 0.000 1.244 61 I HN 0.422 nan 8.210 nan 0.000 0.420 62 F N 7.425 127.385 119.950 0.017 0.000 2.427 62 F HA 0.548 5.075 4.527 -0.001 0.000 0.348 62 F C -0.636 175.203 175.800 0.065 0.000 1.125 62 F CA -0.485 57.516 58.000 0.002 0.000 0.989 62 F CB 1.536 40.548 39.000 0.020 0.000 1.165 62 F HN 0.091 nan 8.300 nan 0.000 0.442 63 L N 3.502 124.862 121.223 0.229 0.000 2.346 63 L HA 0.425 4.765 4.340 -0.001 0.000 0.276 63 L C -0.339 176.748 176.870 0.362 0.000 1.006 63 L CA -0.775 54.234 54.840 0.281 0.000 0.817 63 L CB 2.065 44.307 42.059 0.305 0.000 1.272 63 L HN 0.640 nan 8.230 nan 0.000 0.421 64 H N 2.262 121.444 119.070 0.186 0.000 2.594 64 H HA 0.533 5.089 4.556 -0.001 0.000 0.304 64 H C -0.566 174.735 175.328 -0.044 0.000 1.068 64 H CA -0.592 55.524 56.048 0.114 0.000 1.308 64 H CB 1.451 31.261 29.762 0.080 0.000 1.409 64 H HN 0.742 nan 8.280 nan 0.000 0.460 65 G N 4.336 113.038 108.800 -0.163 0.000 2.498 65 G HA2 0.272 4.232 3.960 -0.001 0.000 0.312 65 G HA3 0.272 4.232 3.960 -0.001 0.000 0.312 65 G C -1.033 173.490 174.900 -0.629 0.000 1.230 65 G CA -0.830 43.670 45.100 -1.000 0.000 0.968 65 G HN 0.483 nan 8.290 nan 0.000 0.481 66 K N 0.034 120.044 120.400 -0.649 0.000 2.130 66 K HA 0.627 4.946 4.320 -0.001 0.000 0.268 66 K C 0.012 176.368 176.600 -0.407 0.000 0.983 66 K CA -0.448 55.619 56.287 -0.367 0.000 0.893 66 K CB 1.891 34.235 32.500 -0.260 0.000 1.066 66 K HN 0.597 nan 8.250 nan 0.000 0.450 67 V N -1.492 118.262 119.914 -0.268 0.000 3.160 67 V HA 0.455 4.575 4.120 -0.001 0.000 0.310 67 V C -0.186 175.860 176.094 -0.080 0.000 1.181 67 V CA -1.124 61.023 62.300 -0.256 0.000 1.047 67 V CB 1.708 33.194 31.823 -0.561 0.000 1.068 67 V HN 0.794 nan 8.190 nan 0.000 0.441 68 N N -0.482 118.207 118.700 -0.018 0.000 2.716 68 N HA -0.191 4.549 4.740 -0.001 0.000 0.250 68 N C 0.296 175.821 175.510 0.024 0.000 1.033 68 N CA 1.643 54.715 53.050 0.037 0.000 0.727 68 N CB -1.286 37.254 38.487 0.088 0.000 0.950 68 N HN 1.423 nan 8.380 nan 0.000 0.541 78 D N 0.535 121.014 120.400 0.131 0.000 2.193 78 D HA 0.635 5.274 4.640 -0.001 0.000 0.249 78 D C -0.853 175.574 176.300 0.212 0.000 1.034 78 D CA -0.214 53.889 54.000 0.172 0.000 0.902 78 D CB 1.852 42.762 40.800 0.183 0.000 1.182 78 D HN 0.453 nan 8.370 nan 0.000 0.436 79 A N 1.201 124.141 122.820 0.201 0.000 2.498 79 A HA 0.620 4.940 4.320 -0.001 0.000 0.298 79 A C -1.059 176.712 177.584 0.311 0.000 1.075 79 A CA -0.654 51.539 52.037 0.260 0.000 0.714 79 A CB 1.581 20.642 19.000 0.101 0.000 1.299 79 A HN 0.298 nan 8.150 nan 0.000 0.407 80 V N 1.132 121.207 119.914 0.269 0.000 2.495 80 V HA 0.603 4.722 4.120 -0.001 0.000 0.298 80 V C -0.562 175.626 176.094 0.156 0.000 1.031 80 V CA -0.514 61.919 62.300 0.222 0.000 0.871 80 V CB 1.557 33.455 31.823 0.125 0.000 0.988 80 V HN 0.681 nan 8.190 nan 0.000 0.432 81 V N 6.045 126.032 119.914 0.122 0.000 2.531 81 V HA 0.554 4.674 4.120 -0.001 0.000 0.301 81 V C -0.464 175.551 176.094 -0.131 0.000 1.034 81 V CA -0.388 61.891 62.300 -0.035 0.000 0.865 81 V CB 1.909 33.629 31.823 -0.171 0.000 0.995 81 V HN 0.702 nan 8.190 nan 0.000 0.424 82 I N 5.827 126.251 120.570 -0.243 0.000 2.389 82 I HA 0.493 4.663 4.170 -0.001 0.000 0.288 82 I C -1.139 174.778 176.117 -0.332 0.000 0.999 82 I CA -0.586 60.456 61.300 -0.430 0.000 1.129 82 I CB 1.804 39.418 38.000 -0.644 0.000 1.288 82 I HN 0.324 nan 8.210 nan 0.000 0.444 83 L N 6.229 127.270 121.223 -0.305 0.000 2.346 83 L HA 0.538 4.878 4.340 -0.001 0.000 0.276 83 L C -0.284 176.458 176.870 -0.214 0.000 1.006 83 L CA -0.255 54.457 54.840 -0.215 0.000 0.817 83 L CB 1.695 43.664 42.059 -0.149 0.000 1.272 83 L HN 0.546 nan 8.230 nan 0.000 0.421 84 E N 2.654 122.753 120.200 -0.168 0.000 2.260 84 E HA 0.328 4.677 4.350 -0.001 0.000 0.266 84 E C -1.096 175.441 176.600 -0.104 0.000 0.887 84 E CA -0.882 55.439 56.400 -0.132 0.000 0.777 84 E CB 1.259 30.881 29.700 -0.129 0.000 1.205 84 E HN 0.264 nan 8.360 nan 0.000 0.414 85 K N 2.112 122.456 120.400 -0.093 0.000 2.382 85 K HA 0.119 4.439 4.320 -0.001 0.000 0.275 85 K C 0.152 176.677 176.600 -0.125 0.000 1.009 85 K CA -0.043 56.176 56.287 -0.113 0.000 0.970 85 K CB 0.772 33.206 32.500 -0.111 0.000 0.934 85 K HN 0.661 nan 8.250 nan 0.000 0.479 86 T N 0.200 114.657 114.554 -0.162 0.000 2.909 86 T HA 0.398 4.747 4.350 -0.001 0.000 0.289 86 T C -2.069 172.496 174.700 -0.225 0.000 1.005 86 T CA -1.626 60.382 62.100 -0.152 0.000 1.084 86 T CB 0.470 69.258 68.868 -0.134 0.000 0.975 86 T HN 0.223 nan 8.240 nan 0.000 0.509 87 P HA 0.256 nan 4.420 nan 0.000 0.269 87 P C -0.535 176.671 177.300 -0.156 0.000 1.215 87 P CA -0.522 62.513 63.100 -0.108 0.000 0.780 87 P CB 0.131 31.835 31.700 0.007 0.000 0.898 88 F N 0.367 120.332 119.950 0.024 0.000 2.471 88 F HA 0.134 4.660 4.527 -0.000 0.000 0.353 88 F C 1.353 177.171 175.800 0.029 0.000 1.113 88 F CA 0.527 58.544 58.000 0.028 0.000 1.262 88 F CB 0.296 39.308 39.000 0.019 0.000 1.146 88 F HN 0.148 nan 8.300 nan 0.000 0.578 89 Q N 2.208 122.146 119.800 0.230 0.000 2.325 89 Q HA 0.255 4.594 4.340 -0.001 0.000 0.262 89 Q C 0.795 176.830 176.000 0.059 0.000 0.968 89 Q CA -0.532 55.333 55.803 0.103 0.000 0.877 89 Q CB 2.188 30.960 28.738 0.057 0.000 1.253 89 Q HN 0.582 nan 8.270 nan 0.000 0.448 90 V N 1.568 121.495 119.914 0.022 0.000 2.370 90 V HA -0.341 3.779 4.120 -0.001 0.000 0.252 90 V C 2.303 178.368 176.094 -0.047 0.000 1.068 90 V CA 2.532 64.830 62.300 -0.003 0.000 1.061 90 V CB -0.744 31.073 31.823 -0.010 0.000 0.656 90 V HN 0.861 nan 8.190 nan 0.000 0.455 91 E N -1.377 118.734 120.200 -0.148 0.000 2.418 91 E HA -0.180 4.170 4.350 -0.001 0.000 0.197 91 E C 1.638 178.117 176.600 -0.203 0.000 1.026 91 E CA 1.204 57.478 56.400 -0.210 0.000 0.862 91 E CB -0.640 28.878 29.700 -0.304 0.000 0.799 91 E HN 0.904 nan 8.360 nan 0.000 0.518 92 H N -0.478 118.623 119.070 0.051 0.000 2.827 92 H HA 0.310 4.866 4.556 -0.001 0.000 0.269 92 H C 2.259 177.615 175.328 0.047 0.000 1.031 92 H CA 0.797 56.877 56.048 0.053 0.000 1.202 92 H CB 0.826 30.622 29.762 0.057 0.000 1.511 92 H HN 0.398 nan 8.280 nan 0.000 0.517 93 V N -0.850 119.141 119.914 0.128 0.000 2.453 93 V HA -0.015 4.105 4.120 -0.001 0.000 0.247 93 V C 2.588 178.699 176.094 0.029 0.000 1.048 93 V CA 1.408 63.746 62.300 0.064 0.000 1.049 93 V CB -1.121 30.693 31.823 -0.015 0.000 0.672 93 V HN 0.264 nan 8.190 nan 0.000 0.457 94 A N 1.489 124.327 122.820 0.029 0.000 1.933 94 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 94 A C 2.362 179.964 177.584 0.030 0.000 1.175 94 A CA 2.088 54.134 52.037 0.015 0.000 0.628 94 A CB -0.642 18.367 19.000 0.014 0.000 0.814 94 A HN 0.838 nan 8.150 nan 0.000 0.444 95 Q N -0.422 119.416 119.800 0.065 0.000 2.230 95 Q HA 0.031 4.370 4.340 -0.001 0.000 0.202 95 Q C 1.762 177.789 176.000 0.045 0.000 0.963 95 Q CA 1.214 57.058 55.803 0.069 0.000 0.866 95 Q CB -0.454 28.352 28.738 0.113 0.000 0.931 95 Q HN 0.568 nan 8.270 nan 0.000 0.452 96 L N 0.142 121.390 121.223 0.041 0.000 2.131 96 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 96 L C 1.971 178.834 176.870 -0.011 0.000 1.092 96 L CA 0.969 55.818 54.840 0.015 0.000 0.759 96 L CB -0.017 42.062 42.059 0.034 0.000 0.903 96 L HN 0.348 nan 8.230 nan 0.000 0.435 97 L N -1.716 119.495 121.223 -0.021 0.000 2.638 97 L HA 0.110 4.450 4.340 -0.001 0.000 0.232 97 L C 1.052 177.896 176.870 -0.043 0.000 1.099 97 L CA -0.137 54.672 54.840 -0.051 0.000 0.883 97 L CB 0.165 42.185 42.059 -0.065 0.000 1.136 97 L HN 0.260 nan 8.230 nan 0.000 0.492 98 T N -2.783 111.760 114.554 -0.018 0.000 2.936 98 T HA 0.722 5.072 4.350 -0.001 0.000 0.282 98 T C 0.731 175.428 174.700 -0.004 0.000 1.003 98 T CA 0.067 62.159 62.100 -0.012 0.000 1.005 98 T CB 2.143 71.011 68.868 -0.001 0.000 1.097 98 T HN 0.289 nan 8.240 nan 0.000 0.532 99 G N 0.990 109.788 108.800 -0.004 0.000 2.514 99 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.265 99 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.265 99 G C -0.035 174.861 174.900 -0.007 0.000 1.150 99 G CA -0.082 45.018 45.100 0.001 0.000 0.959 99 G HN 1.492 nan 8.290 nan 0.000 0.556 100 S N 2.968 118.668 115.700 -0.001 0.000 2.130 100 S HA 0.544 5.013 4.470 -0.001 0.000 0.165 100 S C -2.077 172.526 174.600 0.005 0.000 1.677 100 S CA -0.271 57.928 58.200 -0.003 0.000 1.227 100 S CB 1.603 64.805 63.200 0.003 0.000 1.115 100 S HN 0.789 nan 8.310 nan 0.000 0.452 101 P HA 0.101 nan 4.420 nan 0.000 0.269 101 P C -0.338 176.982 177.300 0.033 0.000 1.209 101 P CA -0.212 62.893 63.100 0.007 0.000 0.776 101 P CB 0.661 32.343 31.700 -0.029 0.000 0.876 102 E N 2.097 122.349 120.200 0.085 0.000 2.217 102 E HA 0.295 4.645 4.350 -0.001 0.000 0.279 102 E C -0.924 175.831 176.600 0.257 0.000 1.068 102 E CA -0.306 56.184 56.400 0.149 0.000 0.882 102 E CB 0.059 29.857 29.700 0.163 0.000 1.039 102 E HN 0.353 nan 8.360 nan 0.000 0.418 103 L N 4.060 125.421 121.223 0.229 0.000 2.371 103 L HA 0.535 4.874 4.340 -0.001 0.000 0.262 103 L C -0.553 176.523 176.870 0.344 0.000 1.006 103 L CA -0.967 54.034 54.840 0.268 0.000 0.818 103 L CB 2.174 44.304 42.059 0.119 0.000 1.354 103 L HN 0.409 nan 8.230 nan 0.000 0.415 104 K N 2.059 122.701 120.400 0.403 0.000 2.507 104 K HA 0.513 4.833 4.320 -0.001 0.000 0.252 104 K C -1.499 175.241 176.600 0.233 0.000 0.943 104 K CA -0.729 55.743 56.287 0.309 0.000 0.808 104 K CB 1.968 34.681 32.500 0.356 0.000 1.142 104 K HN 0.451 nan 8.250 nan 0.000 0.426 105 L N 4.030 125.316 121.223 0.105 0.000 2.367 105 L HA 0.161 4.501 4.340 -0.001 0.000 0.275 105 L C 0.626 177.423 176.870 -0.122 0.000 1.129 105 L CA 0.628 55.352 54.840 -0.192 0.000 0.839 105 L CB 1.150 43.075 42.059 -0.223 0.000 1.133 105 L HN 0.795 nan 8.230 nan 0.000 0.453 106 Q N 4.260 123.957 119.800 -0.172 0.000 2.462 106 Q HA 0.241 4.581 4.340 -0.001 0.000 0.224 106 Q C -0.674 175.360 176.000 0.057 0.000 0.911 106 Q CA 0.596 56.384 55.803 -0.025 0.000 0.925 106 Q CB 1.017 29.760 28.738 0.009 0.000 1.063 106 Q HN 0.597 nan 8.270 nan 0.000 0.572 107 F N 0.666 120.502 119.950 -0.190 0.000 2.628 107 F HA 0.423 4.950 4.527 -0.001 0.000 0.309 107 F C -1.622 174.084 175.800 -0.156 0.000 1.108 107 F CA -0.880 57.052 58.000 -0.113 0.000 0.971 107 F CB 1.870 40.859 39.000 -0.018 0.000 1.279 107 F HN -0.101 nan 8.300 nan 0.000 0.441 108 S N 3.900 118.870 115.700 -1.218 0.000 2.614 108 S HA 0.563 5.032 4.470 -0.001 0.000 0.275 108 S C -1.279 172.642 174.600 -1.132 0.000 1.161 108 S CA -0.928 56.621 58.200 -1.084 0.000 0.969 108 S CB 1.350 64.260 63.200 -0.483 0.000 1.059 108 S HN 0.901 nan 8.310 nan 0.000 0.482 109 N N 1.355 119.556 118.700 -0.831 0.000 2.717 109 N HA 0.540 5.279 4.740 -0.001 0.000 0.314 109 N C 1.054 176.507 175.510 -0.096 0.000 1.324 109 N CA 0.051 52.958 53.050 -0.239 0.000 0.902 109 N CB -0.719 37.836 38.487 0.114 0.000 1.126 109 N HN 0.491 nan 8.380 nan 0.000 0.579 110 D N -0.166 120.230 120.400 -0.008 0.000 2.137 110 D HA -0.164 4.475 4.640 -0.001 0.000 0.189 110 D C 1.654 177.967 176.300 0.021 0.000 0.998 110 D CA 3.261 57.263 54.000 0.005 0.000 0.839 110 D CB -0.846 39.968 40.800 0.022 0.000 0.962 110 D HN 0.696 nan 8.370 nan 0.000 0.446 111 I N -5.365 115.244 120.570 0.065 0.000 4.139 111 I HA 0.337 4.507 4.170 -0.001 0.000 0.320 111 I C 0.728 176.926 176.117 0.135 0.000 1.290 111 I CA -0.479 60.870 61.300 0.081 0.000 1.253 111 I CB 0.548 38.596 38.000 0.080 0.000 1.122 111 I HN 0.233 nan 8.210 nan 0.000 0.421 112 Y N 3.545 123.861 120.300 0.025 0.000 2.328 112 Y HA 0.663 5.213 4.550 -0.000 0.000 0.337 112 Y C -0.168 175.743 175.900 0.018 0.000 1.008 112 Y CA -0.902 57.239 58.100 0.069 0.000 1.129 112 Y CB 1.032 39.576 38.460 0.141 0.000 1.185 112 Y HN 0.254 nan 8.280 nan 0.000 0.476 113 S N 3.071 118.618 115.700 -0.255 0.000 2.595 113 S HA 0.810 5.280 4.470 -0.001 0.000 0.281 113 S C -0.799 173.562 174.600 -0.398 0.000 1.117 113 S CA -0.624 57.380 58.200 -0.327 0.000 0.873 113 S CB 1.675 64.722 63.200 -0.255 0.000 1.108 113 S HN 0.863 nan 8.310 nan 0.000 0.477 114 T N -0.316 114.029 114.554 -0.349 0.000 2.886 114 T HA 0.743 5.092 4.350 -0.001 0.000 0.292 114 T C -1.527 173.001 174.700 -0.287 0.000 1.012 114 T CA -0.493 61.487 62.100 -0.201 0.000 0.982 114 T CB 0.655 69.471 68.868 -0.088 0.000 1.018 114 T HN 0.616 nan 8.240 nan 0.000 0.451 115 Y N 0.617 120.879 120.300 -0.063 0.000 2.602 115 Y HA 0.543 5.093 4.550 -0.001 0.000 0.342 115 Y C 0.300 176.157 175.900 -0.071 0.000 1.029 115 Y CA -1.468 56.607 58.100 -0.042 0.000 1.080 115 Y CB 1.736 40.168 38.460 -0.046 0.000 1.284 115 Y HN 0.604 nan 8.280 nan 0.000 0.485 116 N N 2.053 120.805 118.700 0.087 0.000 2.434 116 N HA 0.302 5.041 4.740 -0.001 0.000 0.272 116 N C -1.461 173.905 175.510 -0.240 0.000 1.040 116 N CA -0.439 52.518 53.050 -0.155 0.000 0.956 116 N CB 1.960 40.282 38.487 -0.274 0.000 1.108 116 N HN 0.453 nan 8.380 nan 0.000 0.481 117 L N 2.548 123.582 121.223 -0.314 0.000 2.295 117 L HA 0.540 4.880 4.340 -0.001 0.000 0.285 117 L C -1.341 175.263 176.870 -0.442 0.000 1.035 117 L CA -0.406 54.292 54.840 -0.237 0.000 0.806 117 L CB 0.328 42.320 42.059 -0.111 0.000 1.214 117 L HN 0.298 nan 8.230 nan 0.000 0.426 118 F N 6.742 126.703 119.950 0.019 0.000 2.293 118 F HA 0.480 5.006 4.527 -0.000 0.000 0.370 118 F C -1.814 173.983 175.800 -0.005 0.000 1.090 118 F CA -1.849 56.157 58.000 0.010 0.000 1.133 118 F CB 0.479 39.486 39.000 0.012 0.000 1.360 118 F HN 0.436 nan 8.300 nan 0.000 0.489 119 P HA 0.125 nan 4.420 nan 0.000 0.272 119 P C -2.451 174.858 177.300 0.015 0.000 1.223 119 P CA -1.048 62.062 63.100 0.017 0.000 0.784 119 P CB 0.308 31.988 31.700 -0.033 0.000 0.923 120 P HA 0.140 nan 4.420 nan 0.000 0.273 120 P C 1.016 178.282 177.300 -0.056 0.000 1.250 120 P CA -0.327 62.768 63.100 -0.009 0.000 0.793 120 P CB 1.034 32.756 31.700 0.035 0.000 1.011 121 R N 0.834 121.360 120.500 0.042 0.000 2.083 121 R HA -0.194 4.146 4.340 -0.001 0.000 0.237 121 R C 2.252 178.551 176.300 -0.001 0.000 1.137 121 R CA 1.784 57.902 56.100 0.030 0.000 0.951 121 R CB -0.710 29.628 30.300 0.062 0.000 0.851 121 R HN 0.650 nan 8.270 nan 0.000 0.434 122 H N -0.392 118.652 119.070 -0.044 0.000 2.559 122 H HA -0.014 4.542 4.556 -0.000 0.000 0.273 122 H C 0.969 176.237 175.328 -0.100 0.000 1.000 122 H CA 0.630 56.637 56.048 -0.068 0.000 1.195 122 H CB -0.049 29.669 29.762 -0.073 0.000 1.368 122 H HN 0.295 nan 8.280 nan 0.000 0.592 123 L N 1.656 122.561 121.223 -0.531 0.000 3.110 123 L HA 0.167 4.506 4.340 -0.001 0.000 0.266 123 L C 0.951 177.703 176.870 -0.198 0.000 1.257 123 L CA 0.276 54.883 54.840 -0.387 0.000 1.038 123 L CB 0.607 42.393 42.059 -0.456 0.000 1.395 123 L HN 0.232 nan 8.230 nan 0.000 0.566 124 S N -3.139 112.477 115.700 -0.141 0.000 2.666 124 S HA 0.055 4.525 4.470 -0.001 0.000 0.239 124 S C 0.430 174.982 174.600 -0.080 0.000 1.031 124 S CA -0.690 57.457 58.200 -0.088 0.000 1.015 124 S CB 0.013 63.183 63.200 -0.049 0.000 0.981 124 S HN 0.414 nan 8.310 nan 0.000 0.547 125 D N 1.695 122.045 120.400 -0.084 0.000 2.382 125 D HA 0.269 4.908 4.640 -0.001 0.000 0.240 125 D C -0.203 176.047 176.300 -0.084 0.000 1.146 125 D CA -0.119 53.838 54.000 -0.071 0.000 0.897 125 D CB 1.005 41.770 40.800 -0.060 0.000 1.197 125 D HN 0.300 nan 8.370 nan 0.000 0.432 126 I N 0.261 120.784 120.570 -0.078 0.000 2.509 126 I HA 0.160 4.330 4.170 -0.001 0.000 0.293 126 I C 0.418 176.483 176.117 -0.087 0.000 1.020 126 I CA -1.068 60.179 61.300 -0.088 0.000 1.088 126 I CB 2.244 40.193 38.000 -0.086 0.000 1.267 126 I HN 0.236 nan 8.210 nan 0.000 0.430 127 K N 4.303 124.649 120.400 -0.091 0.000 2.349 127 K HA 0.328 4.648 4.320 -0.001 0.000 0.288 127 K C -0.916 175.616 176.600 -0.112 0.000 1.058 127 K CA 0.159 56.393 56.287 -0.089 0.000 0.953 127 K CB 0.635 33.087 32.500 -0.080 0.000 0.997 127 K HN 0.574 nan 8.250 nan 0.000 0.477 128 T N 2.995 117.485 114.554 -0.107 0.000 2.841 128 T HA 0.277 4.626 4.350 -0.001 0.000 0.285 128 T C -1.070 173.561 174.700 -0.114 0.000 0.991 128 T CA -0.579 61.446 62.100 -0.125 0.000 0.966 128 T CB 1.709 70.507 68.868 -0.117 0.000 0.962 128 T HN 0.476 nan 8.240 nan 0.000 0.438 129 T N 2.588 117.060 114.554 -0.136 0.000 2.848 129 T HA 0.625 4.974 4.350 -0.001 0.000 0.285 129 T C -0.647 173.995 174.700 -0.095 0.000 0.995 129 T CA -0.570 61.464 62.100 -0.110 0.000 0.970 129 T CB 1.445 70.236 68.868 -0.128 0.000 0.976 129 T HN 0.345 nan 8.240 nan 0.000 0.441 130 V N 3.455 123.346 119.914 -0.038 0.000 2.531 130 V HA 0.511 4.631 4.120 -0.001 0.000 0.301 130 V C -0.483 175.655 176.094 0.074 0.000 1.034 130 V CA -0.792 61.530 62.300 0.038 0.000 0.865 130 V CB 1.989 33.843 31.823 0.052 0.000 0.995 130 V HN 0.735 nan 8.190 nan 0.000 0.424 131 V N 5.690 125.663 119.914 0.098 0.000 2.357 131 V HA 0.538 4.657 4.120 -0.001 0.000 0.284 131 V C -1.033 175.186 176.094 0.210 0.000 1.018 131 V CA -0.613 61.720 62.300 0.055 0.000 0.841 131 V CB 1.147 32.915 31.823 -0.092 0.000 0.991 131 V HN 0.810 nan 8.190 nan 0.000 0.437 132 Y N 6.888 127.239 120.300 0.084 0.000 2.399 132 Y HA 0.713 5.263 4.550 -0.001 0.000 0.327 132 Y C -2.709 173.265 175.900 0.122 0.000 1.111 132 Y CA -2.237 55.958 58.100 0.158 0.000 1.047 132 Y CB 1.981 40.646 38.460 0.342 0.000 1.259 132 Y HN 0.590 nan 8.280 nan 0.000 0.434 133 P HA 0.571 nan 4.420 nan 0.000 0.275 133 P C -1.143 176.145 177.300 -0.020 0.000 1.227 133 P CA -0.347 62.516 63.100 -0.395 0.000 0.781 133 P CB 1.246 32.741 31.700 -0.343 0.000 0.906 134 A N 1.915 124.805 122.820 0.117 0.000 2.310 134 A HA 0.612 4.932 4.320 -0.001 0.000 0.299 134 A C 0.609 178.341 177.584 0.246 0.000 1.147 134 A CA -0.279 51.906 52.037 0.248 0.000 0.818 134 A CB 0.147 19.264 19.000 0.195 0.000 1.096 134 A HN 0.666 nan 8.150 nan 0.000 0.495 135 T N -0.949 113.822 114.554 0.362 0.000 2.910 135 T HA 0.426 4.776 4.350 -0.001 0.000 0.279 135 T C 0.915 175.604 174.700 -0.018 0.000 0.989 135 T CA 0.126 62.255 62.100 0.048 0.000 0.968 135 T CB 0.959 69.750 68.868 -0.127 0.000 1.135 135 T HN 0.560 nan 8.240 nan 0.000 0.562 136 E N 0.573 120.736 120.200 -0.061 0.000 2.085 136 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 136 E C 2.051 178.595 176.600 -0.093 0.000 0.994 136 E CA 1.798 58.156 56.400 -0.070 0.000 0.801 136 E CB -0.353 29.312 29.700 -0.057 0.000 0.743 136 E HN 0.739 nan 8.360 nan 0.000 0.453 137 K N -0.933 119.371 120.400 -0.160 0.000 2.044 137 K HA -0.256 4.064 4.320 -0.001 0.000 0.210 137 K C 2.094 178.587 176.600 -0.178 0.000 1.049 137 K CA 2.001 58.167 56.287 -0.203 0.000 0.927 137 K CB -0.311 32.014 32.500 -0.291 0.000 0.713 137 K HN 0.401 nan 8.250 nan 0.000 0.443 138 H N 0.195 119.247 119.070 -0.030 0.000 2.321 138 H HA -0.089 4.467 4.556 -0.001 0.000 0.300 138 H C 2.144 177.492 175.328 0.032 0.000 1.087 138 H CA 1.672 57.725 56.048 0.009 0.000 1.319 138 H CB -0.033 29.811 29.762 0.138 0.000 1.379 138 H HN 0.106 nan 8.280 nan 0.000 0.501 139 L N 0.408 121.705 121.223 0.123 0.000 2.042 139 L HA -0.228 4.112 4.340 -0.001 0.000 0.210 139 L C 2.457 179.337 176.870 0.017 0.000 1.076 139 L CA 0.998 55.866 54.840 0.047 0.000 0.749 139 L CB -0.376 41.611 42.059 -0.121 0.000 0.893 139 L HN 0.376 nan 8.230 nan 0.000 0.432 140 Q N 0.194 119.972 119.800 -0.036 0.000 2.119 140 Q HA -0.221 4.119 4.340 -0.001 0.000 0.201 140 Q C 2.125 178.062 176.000 -0.106 0.000 0.972 140 Q CA 1.336 57.104 55.803 -0.059 0.000 0.847 140 Q CB -0.243 28.456 28.738 -0.065 0.000 0.903 140 Q HN 0.474 nan 8.270 nan 0.000 0.433 141 K N -0.024 120.266 120.400 -0.184 0.000 2.032 141 K HA -0.186 4.133 4.320 -0.001 0.000 0.209 141 K C 1.529 177.891 176.600 -0.398 0.000 1.048 141 K CA 1.471 57.552 56.287 -0.343 0.000 0.927 141 K CB -0.067 32.113 32.500 -0.533 0.000 0.712 141 K HN 0.136 nan 8.250 nan 0.000 0.441 142 Y N -0.026 120.253 120.300 -0.034 0.000 2.517 142 Y HA 0.122 4.672 4.550 -0.001 0.000 0.281 142 Y C 0.807 176.570 175.900 -0.228 0.000 1.125 142 Y CA -0.277 57.730 58.100 -0.155 0.000 1.283 142 Y CB -0.143 38.330 38.460 0.022 0.000 1.042 142 Y HN 0.104 nan 8.280 nan 0.000 0.547 143 M N 2.167 121.767 119.600 0.001 0.000 2.248 143 M HA 0.017 4.497 4.480 -0.001 0.000 0.343 143 M C 0.556 176.812 176.300 -0.072 0.000 1.243 143 M CA -0.145 55.144 55.300 -0.018 0.000 1.025 143 M CB 0.343 32.941 32.600 -0.003 0.000 1.759 143 M HN 0.319 nan 8.290 nan 0.000 0.452 144 R N 4.101 124.566 120.500 -0.059 0.000 2.640 144 R HA 0.093 4.432 4.340 -0.001 0.000 0.270 144 R C -0.668 175.606 176.300 -0.043 0.000 1.024 144 R CA -0.251 55.813 56.100 -0.061 0.000 1.085 144 R CB -0.021 30.261 30.300 -0.030 0.000 0.963 144 R HN 0.644 nan 8.270 nan 0.000 0.426 145 Q N 1.164 120.937 119.800 -0.045 0.000 2.352 145 Q HA 0.005 4.345 4.340 -0.001 0.000 0.260 145 Q C -0.759 175.228 176.000 -0.022 0.000 0.976 145 Q CA 0.138 55.921 55.803 -0.033 0.000 0.881 145 Q CB 0.952 29.670 28.738 -0.033 0.000 1.235 145 Q HN 0.537 nan 8.270 nan 0.000 0.419 146 D N 3.154 123.544 120.400 -0.017 0.000 2.461 146 D HA 0.333 4.973 4.640 -0.001 0.000 0.240 146 D C -1.226 175.067 176.300 -0.012 0.000 1.094 146 D CA -0.308 53.685 54.000 -0.013 0.000 0.868 146 D CB 0.259 41.053 40.800 -0.010 0.000 1.062 146 D HN 0.352 nan 8.370 nan 0.000 0.530 147 L N 2.916 124.131 121.223 -0.012 0.000 2.334 147 L HA 0.644 4.983 4.340 -0.001 0.000 0.272 147 L C 0.538 177.400 176.870 -0.014 0.000 1.020 147 L CA -1.039 53.795 54.840 -0.009 0.000 0.812 147 L CB 1.521 43.576 42.059 -0.008 0.000 1.264 147 L HN 0.074 nan 8.230 nan 0.000 0.439 148 R N 1.647 122.137 120.500 -0.016 0.000 2.686 148 R HA 0.530 4.870 4.340 -0.001 0.000 0.286 148 R C -1.192 175.078 176.300 -0.049 0.000 0.969 148 R CA -1.089 54.992 56.100 -0.032 0.000 0.898 148 R CB 2.258 32.538 30.300 -0.035 0.000 1.183 148 R HN 0.311 nan 8.270 nan 0.000 0.456 149 L N 2.980 124.163 121.223 -0.067 0.000 2.349 149 L HA 0.371 4.711 4.340 -0.001 0.000 0.275 149 L C -0.336 176.429 176.870 -0.175 0.000 1.115 149 L CA 0.115 54.890 54.840 -0.108 0.000 0.820 149 L CB 0.548 42.558 42.059 -0.081 0.000 1.135 149 L HN 0.395 nan 8.230 nan 0.000 0.445 150 I N 4.887 125.255 120.570 -0.338 0.000 2.509 150 I HA 0.390 4.560 4.170 -0.001 0.000 0.293 150 I C -0.143 175.700 176.117 -0.457 0.000 1.020 150 I CA -0.556 60.486 61.300 -0.431 0.000 1.088 150 I CB 1.777 39.383 38.000 -0.657 0.000 1.267 150 I HN 0.528 nan 8.210 nan 0.000 0.430 151 R N 4.152 124.505 120.500 -0.245 0.000 2.278 151 R HA 0.245 4.585 4.340 -0.001 0.000 0.322 151 R C -0.114 176.142 176.300 -0.074 0.000 1.058 151 R CA -0.449 55.568 56.100 -0.139 0.000 0.991 151 R CB 1.366 31.621 30.300 -0.074 0.000 1.140 151 R HN 0.558 nan 8.270 nan 0.000 0.518 152 E N 3.288 123.481 120.200 -0.011 0.000 2.052 152 E HA 0.047 4.396 4.350 -0.001 0.000 0.283 152 E C -0.057 176.631 176.600 0.146 0.000 1.071 152 E CA -0.302 56.181 56.400 0.138 0.000 0.851 152 E CB 0.829 30.786 29.700 0.430 0.000 1.066 152 E HN 0.477 nan 8.360 nan 0.000 0.396 153 T N 1.021 115.634 114.554 0.098 0.000 2.766 153 T HA 0.176 4.525 4.350 -0.001 0.000 0.295 153 T C 1.367 176.137 174.700 0.116 0.000 1.024 153 T CA -0.182 61.962 62.100 0.073 0.000 1.018 153 T CB 1.361 70.256 68.868 0.045 0.000 1.002 153 T HN 0.457 nan 8.240 nan 0.000 0.532 154 G N 0.073 108.918 108.800 0.074 0.000 2.422 154 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.218 154 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.218 154 G C 1.210 176.202 174.900 0.153 0.000 1.146 154 G CA 0.572 45.737 45.100 0.108 0.000 0.769 154 G HN 0.814 nan 8.290 nan 0.000 0.547 155 D N 1.007 121.466 120.400 0.097 0.000 2.144 155 D HA -0.075 4.565 4.640 -0.001 0.000 0.200 155 D C 1.962 178.317 176.300 0.092 0.000 0.978 155 D CA 0.843 54.893 54.000 0.083 0.000 0.833 155 D CB -0.197 40.632 40.800 0.049 0.000 0.961 155 D HN 0.160 nan 8.370 nan 0.000 0.470 156 D N 0.114 120.578 120.400 0.107 0.000 2.123 156 D HA -0.194 4.446 4.640 -0.001 0.000 0.196 156 D C 1.919 178.309 176.300 0.151 0.000 0.992 156 D CA 0.767 54.835 54.000 0.113 0.000 0.833 156 D CB -0.496 40.379 40.800 0.125 0.000 0.954 156 D HN 0.318 nan 8.370 nan 0.000 0.455 157 Y N 2.257 122.625 120.300 0.113 0.000 2.133 157 Y HA -0.206 4.344 4.550 -0.000 0.000 0.287 157 Y C 2.423 178.384 175.900 0.102 0.000 1.134 157 Y CA 2.136 60.319 58.100 0.139 0.000 1.133 157 Y CB -0.108 38.448 38.460 0.160 0.000 0.987 157 Y HN -0.072 nan 8.280 nan 0.000 0.502 158 R N -0.627 119.895 120.500 0.036 0.000 2.115 158 R HA -0.081 4.258 4.340 -0.001 0.000 0.230 158 R C 1.851 178.095 176.300 -0.094 0.000 1.111 158 R CA 1.813 57.870 56.100 -0.072 0.000 0.976 158 R CB -1.216 29.132 30.300 0.080 0.000 0.870 158 R HN 0.457 nan 8.270 nan 0.000 0.445 159 T N -2.011 112.520 114.554 -0.039 0.000 3.044 159 T HA 0.197 4.546 4.350 -0.001 0.000 0.255 159 T C 1.742 176.424 174.700 -0.031 0.000 1.073 159 T CA 0.124 62.209 62.100 -0.024 0.000 1.125 159 T CB 0.213 69.083 68.868 0.002 0.000 0.908 159 T HN 0.089 nan 8.240 nan 0.000 0.480 160 I N 0.985 121.534 120.570 -0.035 0.000 3.518 160 I HA 0.150 4.319 4.170 -0.001 0.000 0.260 160 I C 2.500 178.604 176.117 -0.022 0.000 1.148 160 I CA 0.766 62.059 61.300 -0.012 0.000 1.440 160 I CB -1.195 36.813 38.000 0.014 0.000 1.485 160 I HN 0.196 nan 8.210 nan 0.000 0.456 161 T N 2.589 117.112 114.554 -0.052 0.000 2.737 161 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 161 T C 1.945 176.553 174.700 -0.154 0.000 1.038 161 T CA 1.447 63.529 62.100 -0.031 0.000 1.144 161 T CB -0.413 68.526 68.868 0.119 0.000 0.866 161 T HN 0.124 nan 8.240 nan 0.000 0.434 162 L N 2.348 123.276 121.223 -0.492 0.000 1.994 162 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 162 L C -1.021 175.742 176.870 -0.178 0.000 1.071 162 L CA 1.983 56.553 54.840 -0.450 0.000 0.745 162 L CB -1.498 40.184 42.059 -0.628 0.000 0.892 162 L HN 0.100 nan 8.230 nan 0.000 0.431 163 P HA -0.223 nan 4.420 nan 0.000 0.216 163 P C 1.289 178.573 177.300 -0.026 0.000 1.150 163 P CA 1.512 64.579 63.100 -0.056 0.000 0.837 163 P CB -0.282 31.400 31.700 -0.029 0.000 0.786 164 Y N 0.498 120.739 120.300 -0.099 0.000 2.114 164 Y HA -0.202 4.347 4.550 -0.001 0.000 0.284 164 Y C 2.094 177.931 175.900 -0.104 0.000 1.143 164 Y CA 1.571 59.623 58.100 -0.081 0.000 1.135 164 Y CB -1.108 37.314 38.460 -0.063 0.000 0.980 164 Y HN -0.224 nan 8.280 nan 0.000 0.499 165 L N 0.010 121.144 121.223 -0.148 0.000 2.042 165 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 165 L C 2.303 179.018 176.870 -0.259 0.000 1.076 165 L CA 1.908 56.577 54.840 -0.285 0.000 0.749 165 L CB -0.679 41.221 42.059 -0.265 0.000 0.893 165 L HN 0.299 nan 8.230 nan 0.000 0.432 166 E N -0.328 119.768 120.200 -0.173 0.000 2.209 166 E HA -0.170 4.180 4.350 -0.001 0.000 0.196 166 E C 2.103 178.620 176.600 -0.139 0.000 0.993 166 E CA 1.235 57.561 56.400 -0.123 0.000 0.819 166 E CB -0.022 29.629 29.700 -0.081 0.000 0.745 166 E HN 0.369 nan 8.360 nan 0.000 0.477 167 S N 0.335 115.914 115.700 -0.202 0.000 2.562 167 S HA 0.004 4.473 4.470 -0.001 0.000 0.221 167 S C 0.468 174.935 174.600 -0.221 0.000 0.975 167 S CA 0.367 58.449 58.200 -0.196 0.000 0.918 167 S CB 0.195 63.273 63.200 -0.204 0.000 0.772 167 S HN 0.140 nan 8.310 nan 0.000 0.531 168 Q N 1.438 121.079 119.800 -0.265 0.000 2.282 168 Q HA 0.441 4.780 4.340 -0.001 0.000 0.260 168 Q C -0.442 175.488 176.000 -0.117 0.000 0.964 168 Q CA -0.229 55.444 55.803 -0.217 0.000 0.880 168 Q CB 1.617 30.179 28.738 -0.294 0.000 1.286 168 Q HN 0.047 nan 8.270 nan 0.000 0.445 169 S N 1.969 117.630 115.700 -0.066 0.000 2.562 169 S HA 0.079 4.549 4.470 -0.001 0.000 0.281 169 S C 1.452 176.051 174.600 -0.002 0.000 1.333 169 S CA -0.253 57.932 58.200 -0.025 0.000 1.052 169 S CB 0.432 63.627 63.200 -0.009 0.000 0.884 169 S HN 0.456 nan 8.310 nan 0.000 0.506 170 L N 2.643 123.877 121.223 0.019 0.000 2.156 170 L HA 0.047 4.387 4.340 -0.001 0.000 0.208 170 L C 1.562 178.472 176.870 0.066 0.000 1.095 170 L CA 0.815 55.693 54.840 0.064 0.000 0.770 170 L CB -0.495 41.606 42.059 0.069 0.000 0.914 170 L HN 0.894 nan 8.230 nan 0.000 0.439 171 S N 0.021 115.732 115.700 0.018 0.000 3.608 171 S HA -0.179 4.291 4.470 -0.001 0.000 0.382 171 S C 0.609 175.210 174.600 0.000 0.000 0.945 171 S CA 0.789 59.007 58.200 0.030 0.000 1.256 171 S CB -1.368 61.881 63.200 0.082 0.000 0.913 171 S HN 0.489 nan 8.310 nan 0.000 0.518 172 I N -1.019 119.403 120.570 -0.247 0.000 3.707 172 I HA 0.424 4.594 4.170 -0.001 0.000 0.330 172 I C 1.253 176.824 176.117 -0.910 0.000 1.572 172 I CA -0.451 60.447 61.300 -0.670 0.000 1.104 172 I CB 0.272 37.853 38.000 -0.699 0.000 1.240 172 I HN 0.268 nan 8.210 nan 0.000 0.475 173 Q N 2.458 121.997 119.800 -0.436 0.000 2.170 173 Q HA -0.164 4.176 4.340 -0.001 0.000 0.203 173 Q C 1.911 177.799 176.000 -0.188 0.000 0.976 173 Q CA 2.598 58.246 55.803 -0.258 0.000 0.858 173 Q CB -0.276 28.446 28.738 -0.026 0.000 0.907 173 Q HN 0.839 nan 8.270 nan 0.000 0.433 174 W N -1.076 120.098 121.300 -0.210 0.000 2.374 174 W HA -0.074 4.585 4.660 -0.001 0.000 0.288 174 W C 1.259 177.657 176.519 -0.202 0.000 1.218 174 W CA 0.928 58.167 57.345 -0.176 0.000 1.245 174 W CB -0.912 28.434 29.460 -0.190 0.000 1.126 174 W HN -0.012 nan 8.180 nan 0.000 0.545 175 V N 1.637 120.763 119.914 -1.315 0.000 2.261 175 V HA -0.360 3.759 4.120 -0.001 0.000 0.246 175 V C 2.473 178.314 176.094 -0.421 0.000 1.047 175 V CA 2.153 63.750 62.300 -1.171 0.000 1.015 175 V CB -1.463 29.502 31.823 -1.430 0.000 0.642 175 V HN 0.008 nan 8.190 nan 0.000 0.446 176 Y N 1.020 121.074 120.300 -0.410 0.000 2.207 176 Y HA -0.183 4.366 4.550 -0.001 0.000 0.287 176 Y C 2.554 178.382 175.900 -0.119 0.000 1.156 176 Y CA 1.021 58.998 58.100 -0.205 0.000 1.182 176 Y CB -1.312 37.071 38.460 -0.130 0.000 0.979 176 Y HN 0.340 nan 8.280 nan 0.000 0.521 177 N N 0.174 118.910 118.700 0.060 0.000 2.166 177 N HA -0.130 4.610 4.740 -0.001 0.000 0.186 177 N C 1.967 177.499 175.510 0.036 0.000 1.019 177 N CA 1.174 54.256 53.050 0.054 0.000 0.856 177 N CB -0.516 38.010 38.487 0.065 0.000 0.993 177 N HN 0.349 nan 8.380 nan 0.000 0.426 178 I N 0.610 121.186 120.570 0.009 0.000 2.252 178 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 178 I C 1.965 178.084 176.117 0.003 0.000 1.102 178 I CA 0.717 62.021 61.300 0.007 0.000 1.385 178 I CB -0.177 37.819 38.000 -0.008 0.000 1.064 178 I HN 0.056 nan 8.210 nan 0.000 0.414 179 L N 0.280 121.499 121.223 -0.006 0.000 2.083 179 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 179 L C 1.485 178.430 176.870 0.126 0.000 1.083 179 L CA 1.186 56.054 54.840 0.048 0.000 0.752 179 L CB -0.544 41.553 42.059 0.063 0.000 0.899 179 L HN 0.273 nan 8.230 nan 0.000 0.433 180 D N -0.429 120.011 120.400 0.067 0.000 2.340 180 D HA -0.026 4.614 4.640 -0.001 0.000 0.220 180 D C 0.528 176.845 176.300 0.027 0.000 1.039 180 D CA 0.161 54.186 54.000 0.041 0.000 0.866 180 D CB 0.230 41.046 40.800 0.026 0.000 0.913 180 D HN 0.029 nan 8.370 nan 0.000 0.523 181 K N -0.251 120.167 120.400 0.030 0.000 3.230 181 K HA -0.213 4.106 4.320 -0.001 0.000 0.285 181 K C 0.802 177.411 176.600 0.016 0.000 1.196 181 K CA 0.429 56.726 56.287 0.017 0.000 0.838 181 K CB -2.052 30.451 32.500 0.006 0.000 1.262 181 K HN 0.334 nan 8.250 nan 0.000 0.492 182 K N -0.365 120.049 120.400 0.023 0.000 2.356 182 K HA 0.193 4.512 4.320 -0.001 0.000 0.195 182 K C 0.685 177.302 176.600 0.028 0.000 1.037 182 K CA 0.920 57.221 56.287 0.024 0.000 1.014 182 K CB 0.549 33.067 32.500 0.030 0.000 0.815 182 K HN 0.323 nan 8.250 nan 0.000 0.507 183 A N 0.925 123.765 122.820 0.033 0.000 2.486 183 A HA 0.373 4.692 4.320 -0.001 0.000 0.300 183 A C -0.601 177.005 177.584 0.036 0.000 1.048 183 A CA -0.562 51.498 52.037 0.038 0.000 0.696 183 A CB 1.064 20.099 19.000 0.058 0.000 1.278 183 A HN 0.294 nan 8.150 nan 0.000 0.405 184 E N -0.490 119.728 120.200 0.029 0.000 3.673 184 E HA -0.335 4.015 4.350 -0.001 0.000 0.309 184 E C 1.244 177.857 176.600 0.021 0.000 0.819 184 E CA 1.051 57.468 56.400 0.028 0.000 1.111 184 E CB -2.199 27.529 29.700 0.046 0.000 1.561 184 E HN 1.356 nan 8.360 nan 0.000 0.450 185 A N 1.163 123.991 122.820 0.014 0.000 1.917 185 A HA -0.243 4.077 4.320 -0.001 0.000 0.219 185 A C 1.762 179.347 177.584 0.001 0.000 1.182 185 A CA 2.149 54.190 52.037 0.005 0.000 0.633 185 A CB -0.264 18.736 19.000 0.000 0.000 0.819 185 A HN 0.184 nan 8.150 nan 0.000 0.448 186 D N -0.914 119.486 120.400 0.001 0.000 2.348 186 D HA -0.041 4.599 4.640 -0.001 0.000 0.216 186 D C 1.956 178.258 176.300 0.003 0.000 0.970 186 D CA 0.571 54.570 54.000 -0.002 0.000 0.889 186 D CB -0.192 40.605 40.800 -0.005 0.000 0.912 186 D HN 0.477 nan 8.370 nan 0.000 0.524 187 R N -0.099 120.409 120.500 0.013 0.000 2.276 187 R HA 0.184 4.524 4.340 -0.001 0.000 0.196 187 R C 0.677 177.002 176.300 0.041 0.000 0.961 187 R CA -0.065 56.050 56.100 0.026 0.000 1.024 187 R CB 0.499 30.818 30.300 0.031 0.000 0.940 187 R HN 0.193 nan 8.270 nan 0.000 0.480 188 I N 1.304 121.890 120.570 0.028 0.000 2.668 188 I HA -0.119 4.051 4.170 -0.001 0.000 0.285 188 I C 1.488 177.628 176.117 0.039 0.000 1.168 188 I CA 0.107 61.425 61.300 0.029 0.000 1.424 188 I CB 1.317 39.313 38.000 -0.006 0.000 1.377 188 I HN -0.135 nan 8.210 nan 0.000 0.560 189 V N 7.385 127.349 119.914 0.084 0.000 3.125 189 V HA 0.098 4.218 4.120 -0.001 0.000 0.249 189 V C 0.028 176.217 176.094 0.159 0.000 1.113 189 V CA 0.739 63.106 62.300 0.111 0.000 1.106 189 V CB 0.113 32.041 31.823 0.176 0.000 0.768 189 V HN 0.619 nan 8.190 nan 0.000 0.468 190 F N 0.032 119.961 119.950 -0.036 0.000 2.650 190 F HA 0.592 5.119 4.527 0.000 0.000 0.310 190 F C -0.989 174.705 175.800 -0.176 0.000 1.112 190 F CA -0.779 57.167 58.000 -0.089 0.000 0.986 190 F CB 1.576 40.531 39.000 -0.074 0.000 1.285 190 F HN -0.046 nan 8.300 nan 0.000 0.440 191 E N 4.160 123.600 120.200 -1.266 0.000 2.275 191 E HA 0.266 4.615 4.350 -0.001 0.000 0.270 191 E C -1.980 173.815 176.600 -1.342 0.000 0.882 191 E CA -0.851 54.927 56.400 -1.037 0.000 0.758 191 E CB 1.544 30.979 29.700 -0.441 0.000 1.195 191 E HN 0.584 nan 8.360 nan 0.000 0.419 192 N N 5.653 123.784 118.700 -0.948 0.000 2.501 192 N HA 0.235 4.975 4.740 -0.001 0.000 0.245 192 N C -2.008 173.412 175.510 -0.151 0.000 0.974 192 N CA -2.267 50.532 53.050 -0.418 0.000 0.941 192 N CB 1.547 39.953 38.487 -0.135 0.000 1.122 192 N HN 0.352 nan 8.380 nan 0.000 0.507 193 P HA 0.019 nan 4.420 nan 0.000 0.249 193 P C -0.156 177.046 177.300 -0.164 0.000 1.229 193 P CA -0.025 62.992 63.100 -0.138 0.000 0.788 193 P CB 0.179 31.781 31.700 -0.162 0.000 1.072 194 D N 2.682 123.058 120.400 -0.040 0.000 2.520 194 D HA -0.036 4.604 4.640 -0.001 0.000 0.243 194 D C -1.149 175.153 176.300 0.003 0.000 1.160 194 D CA -1.331 52.663 54.000 -0.010 0.000 0.877 194 D CB 1.022 41.856 40.800 0.056 0.000 1.150 194 D HN 0.126 nan 8.370 nan 0.000 0.494 195 P HA -0.030 nan 4.420 nan 0.000 0.233 195 P C 0.787 178.127 177.300 0.067 0.000 1.167 195 P CA 0.389 63.470 63.100 -0.032 0.000 0.770 195 P CB 0.530 32.183 31.700 -0.079 0.000 0.837 196 S N -0.071 115.671 115.700 0.069 0.000 2.444 196 S HA 0.043 4.512 4.470 -0.001 0.000 0.223 196 S C 1.075 175.751 174.600 0.127 0.000 1.054 196 S CA 0.780 59.032 58.200 0.086 0.000 0.947 196 S CB -0.214 63.019 63.200 0.054 0.000 0.850 196 S HN 0.133 nan 8.310 nan 0.000 0.527 197 D N 0.940 121.421 120.400 0.136 0.000 2.501 197 D HA 0.340 4.979 4.640 -0.001 0.000 0.224 197 D C 0.535 176.986 176.300 0.251 0.000 1.202 197 D CA 0.078 54.179 54.000 0.168 0.000 0.829 197 D CB 0.639 41.516 40.800 0.129 0.000 1.023 197 D HN 0.325 nan 8.370 nan 0.000 0.499 198 G N 0.375 109.348 108.800 0.287 0.000 2.705 198 G HA2 0.675 4.634 3.960 -0.001 0.000 0.299 198 G HA3 0.675 4.634 3.960 -0.001 0.000 0.299 198 G C -0.760 174.425 174.900 0.475 0.000 1.315 198 G CA -0.712 44.613 45.100 0.374 0.000 1.045 198 G HN 0.081 nan 8.290 nan 0.000 0.517 199 F N -2.185 117.866 119.950 0.168 0.000 2.807 199 F HA 0.634 5.161 4.527 -0.000 0.000 0.316 199 F C -0.970 174.782 175.800 -0.079 0.000 1.162 199 F CA -1.564 56.422 58.000 -0.024 0.000 0.910 199 F CB 1.063 40.111 39.000 0.080 0.000 1.314 199 F HN 0.754 nan 8.300 nan 0.000 0.454 200 V N 0.794 120.650 119.914 -0.097 0.000 2.715 200 V HA 0.871 4.990 4.120 -0.001 0.000 0.310 200 V C -1.573 174.636 176.094 0.191 0.000 1.054 200 V CA -0.900 61.344 62.300 -0.094 0.000 0.928 200 V CB 1.553 33.303 31.823 -0.121 0.000 1.007 200 V HN 1.089 nan 8.190 nan 0.000 0.437 201 L N 5.249 126.577 121.223 0.176 0.000 2.298 201 L HA 0.737 5.077 4.340 -0.001 0.000 0.284 201 L C -0.723 176.230 176.870 0.138 0.000 1.013 201 L CA -0.280 54.694 54.840 0.222 0.000 0.824 201 L CB 1.037 43.259 42.059 0.272 0.000 1.221 201 L HN 0.886 nan 8.230 nan 0.000 0.418 202 I N 6.776 127.419 120.570 0.121 0.000 2.582 202 I HA 0.597 4.766 4.170 -0.001 0.000 0.292 202 I C -2.437 173.754 176.117 0.122 0.000 1.066 202 I CA -2.328 59.039 61.300 0.111 0.000 1.053 202 I CB 2.721 40.773 38.000 0.086 0.000 1.241 202 I HN 0.512 nan 8.210 nan 0.000 0.421 203 P HA 0.094 nan 4.420 nan 0.000 0.269 203 P C -1.375 175.997 177.300 0.121 0.000 1.209 203 P CA -0.058 63.189 63.100 0.245 0.000 0.776 203 P CB 0.426 32.319 31.700 0.321 0.000 0.876 204 D N 1.186 121.614 120.400 0.046 0.000 2.455 204 D HA -0.045 4.595 4.640 -0.001 0.000 0.241 204 D C 1.050 177.409 176.300 0.098 0.000 1.138 204 D CA -0.018 53.936 54.000 -0.077 0.000 0.877 204 D CB 0.427 41.011 40.800 -0.360 0.000 1.187 204 D HN 0.126 nan 8.370 nan 0.000 0.451 205 L N 4.142 125.395 121.223 0.050 0.000 2.083 205 L HA -0.101 4.239 4.340 -0.001 0.000 0.209 205 L C 1.681 178.597 176.870 0.078 0.000 1.083 205 L CA 1.758 56.628 54.840 0.051 0.000 0.752 205 L CB -0.243 41.825 42.059 0.014 0.000 0.899 205 L HN 0.460 nan 8.230 nan 0.000 0.433 206 K N -1.502 118.969 120.400 0.119 0.000 2.486 206 K HA -0.129 4.191 4.320 -0.001 0.000 0.194 206 K C 0.039 176.769 176.600 0.217 0.000 1.033 206 K CA 0.002 56.378 56.287 0.148 0.000 1.004 206 K CB -0.263 32.343 32.500 0.177 0.000 0.798 206 K HN 0.287 nan 8.250 nan 0.000 0.495 207 W N 3.596 124.915 121.300 0.032 0.000 2.368 207 W HA 0.049 4.709 4.660 -0.000 0.000 0.316 207 W C -0.156 176.359 176.519 -0.007 0.000 1.375 207 W CA -1.108 56.241 57.345 0.007 0.000 1.261 207 W CB -0.059 29.408 29.460 0.011 0.000 1.298 207 W HN -0.083 nan 8.180 nan 0.000 0.539 208 N N 5.079 123.767 118.700 -0.019 0.000 2.415 208 N HA -0.011 4.729 4.740 -0.001 0.000 0.250 208 N C 0.626 175.844 175.510 -0.487 0.000 1.127 208 N CA 0.295 53.213 53.050 -0.219 0.000 0.945 208 N CB 0.660 39.119 38.487 -0.048 0.000 1.196 208 N HN 0.687 nan 8.380 nan 0.000 0.499 209 Q N 1.506 120.813 119.800 -0.822 0.000 2.515 209 Q HA -0.029 4.311 4.340 -0.001 0.000 0.212 209 Q C 0.693 176.525 176.000 -0.280 0.000 0.970 209 Q CA 0.526 55.746 55.803 -0.971 0.000 0.941 209 Q CB 0.332 28.484 28.738 -0.977 0.000 0.998 209 Q HN 0.623 nan 8.270 nan 0.000 0.518 210 Q N 0.277 119.986 119.800 -0.152 0.000 2.369 210 Q HA -0.053 4.287 4.340 -0.001 0.000 0.206 210 Q C 0.031 176.057 176.000 0.045 0.000 0.963 210 Q CA 0.952 56.737 55.803 -0.029 0.000 0.894 210 Q CB 0.311 29.033 28.738 -0.026 0.000 0.965 210 Q HN 0.475 nan 8.270 nan 0.000 0.475 211 Q N 0.394 120.253 119.800 0.099 0.000 2.456 211 Q HA 0.286 4.625 4.340 -0.001 0.000 0.252 211 Q C 0.671 176.842 176.000 0.285 0.000 1.042 211 Q CA -0.172 55.723 55.803 0.154 0.000 0.766 211 Q CB 1.314 30.127 28.738 0.125 0.000 1.196 211 Q HN 0.122 nan 8.270 nan 0.000 0.504 212 L N 0.916 122.271 121.223 0.220 0.000 2.275 212 L HA -0.148 4.192 4.340 -0.001 0.000 0.215 212 L C 0.838 177.743 176.870 0.058 0.000 1.119 212 L CA 0.690 55.659 54.840 0.215 0.000 0.790 212 L CB 0.060 42.218 42.059 0.166 0.000 0.919 212 L HN 0.591 nan 8.230 nan 0.000 0.443 213 D N -0.063 120.361 120.400 0.040 0.000 2.371 213 D HA -0.106 4.534 4.640 -0.001 0.000 0.221 213 D C 0.838 177.048 176.300 -0.149 0.000 0.986 213 D CA 0.874 54.866 54.000 -0.013 0.000 0.899 213 D CB 0.022 40.837 40.800 0.024 0.000 0.902 213 D HN 0.309 nan 8.370 nan 0.000 0.530 214 D N 0.155 120.383 120.400 -0.288 0.000 2.424 214 D HA 0.064 4.704 4.640 -0.001 0.000 0.220 214 D C 0.724 176.327 176.300 -1.163 0.000 1.150 214 D CA -0.323 53.167 54.000 -0.851 0.000 0.831 214 D CB 0.370 40.862 40.800 -0.514 0.000 0.981 214 D HN 0.210 nan 8.370 nan 0.000 0.500 215 L N 1.495 122.162 121.223 -0.927 0.000 2.578 215 L HA -0.039 4.301 4.340 -0.001 0.000 0.279 215 L C -1.128 175.166 176.870 -0.960 0.000 1.227 215 L CA 0.401 54.305 54.840 -1.559 0.000 0.900 215 L CB 0.186 41.755 42.059 -0.816 0.000 1.144 215 L HN -0.043 nan 8.230 nan 0.000 0.496 216 Y N 6.052 125.573 120.300 -1.299 0.000 2.298 216 Y HA 0.538 5.088 4.550 -0.000 0.000 0.322 216 Y C -1.763 174.076 175.900 -0.101 0.000 1.138 216 Y CA -1.462 56.428 58.100 -0.350 0.000 1.127 216 Y CB 0.963 39.400 38.460 -0.038 0.000 1.178 216 Y HN 0.490 nan 8.280 nan 0.000 0.428 217 L N 6.178 127.542 121.223 0.234 0.000 2.333 217 L HA 0.715 5.055 4.340 -0.001 0.000 0.263 217 L C -0.962 176.036 176.870 0.214 0.000 1.014 217 L CA -0.788 54.137 54.840 0.141 0.000 0.820 217 L CB 2.362 44.491 42.059 0.117 0.000 1.352 217 L HN 0.419 nan 8.230 nan 0.000 0.421 218 I N 1.207 121.845 120.570 0.113 0.000 2.465 218 I HA 0.677 4.846 4.170 -0.001 0.000 0.291 218 I C -0.215 176.002 176.117 0.166 0.000 1.014 218 I CA -0.410 60.973 61.300 0.139 0.000 1.093 218 I CB 2.012 40.053 38.000 0.068 0.000 1.267 218 I HN 0.614 nan 8.210 nan 0.000 0.431 219 A N 7.563 130.516 122.820 0.222 0.000 2.274 219 A HA 0.801 5.120 4.320 -0.001 0.000 0.309 219 A C -0.403 177.300 177.584 0.198 0.000 1.226 219 A CA -0.324 51.858 52.037 0.241 0.000 0.853 219 A CB 0.108 19.203 19.000 0.158 0.000 1.146 219 A HN 0.665 nan 8.150 nan 0.000 0.518 220 I N 3.216 123.918 120.570 0.220 0.000 2.362 220 I HA 0.235 4.405 4.170 -0.001 0.000 0.289 220 I C 0.462 176.700 176.117 0.203 0.000 0.994 220 I CA -0.640 60.778 61.300 0.196 0.000 1.158 220 I CB 1.413 39.459 38.000 0.078 0.000 1.315 220 I HN 0.846 nan 8.210 nan 0.000 0.451 221 C N 4.271 123.727 119.300 0.260 0.000 2.652 221 C HA 0.223 4.683 4.460 -0.001 0.000 0.412 221 C C 1.776 176.909 174.990 0.238 0.000 1.294 221 C CA -0.399 58.762 59.018 0.237 0.000 2.127 221 C CB 0.357 28.189 27.740 0.154 0.000 2.691 221 C HN 0.776 nan 8.230 nan 0.000 0.615 222 H N 0.513 119.722 119.070 0.232 0.000 2.389 222 H HA 0.025 4.581 4.556 -0.001 0.000 0.299 222 H C 1.331 176.747 175.328 0.147 0.000 1.081 222 H CA 1.501 57.643 56.048 0.158 0.000 1.345 222 H CB -0.083 29.729 29.762 0.083 0.000 1.393 222 H HN 0.683 nan 8.280 nan 0.000 0.520 223 R N 1.915 122.558 120.500 0.238 0.000 2.522 223 R HA -0.010 4.330 4.340 -0.001 0.000 0.284 223 R C -0.142 176.203 176.300 0.075 0.000 1.032 223 R CA -0.206 55.974 56.100 0.133 0.000 1.049 223 R CB 0.463 30.827 30.300 0.107 0.000 0.956 223 R HN 0.041 nan 8.270 nan 0.000 0.422 224 R N 2.122 122.663 120.500 0.068 0.000 2.532 224 R HA 0.315 4.655 4.340 -0.001 0.000 0.272 224 R C 0.756 177.068 176.300 0.020 0.000 1.032 224 R CA -0.095 56.050 56.100 0.075 0.000 1.089 224 R CB 1.052 31.377 30.300 0.041 0.000 1.098 224 R HN 0.961 nan 8.270 nan 0.000 0.526 225 G N 0.499 109.320 108.800 0.035 0.000 2.157 225 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.239 225 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.239 225 G C -0.015 174.881 174.900 -0.007 0.000 0.982 225 G CA -0.180 44.947 45.100 0.045 0.000 0.650 225 G HN 0.476 nan 8.290 nan 0.000 0.527 226 I N 0.873 121.372 120.570 -0.120 0.000 2.287 226 I HA 0.353 4.523 4.170 -0.001 0.000 0.290 226 I C 1.548 177.600 176.117 -0.108 0.000 1.069 226 I CA -0.679 60.517 61.300 -0.172 0.000 1.237 226 I CB 0.997 38.800 38.000 -0.328 0.000 1.418 226 I HN 0.032 nan 8.210 nan 0.000 0.481 227 R N 2.981 123.493 120.500 0.020 0.000 2.161 227 R HA 0.092 4.431 4.340 -0.001 0.000 0.213 227 R C 0.510 176.916 176.300 0.178 0.000 1.055 227 R CA 0.512 56.720 56.100 0.180 0.000 0.996 227 R CB 0.188 30.657 30.300 0.281 0.000 0.901 227 R HN 0.801 nan 8.270 nan 0.000 0.456 228 S N -2.273 113.456 115.700 0.048 0.000 2.660 228 S HA 0.111 4.581 4.470 -0.001 0.000 0.264 228 S C 0.505 175.011 174.600 -0.156 0.000 1.131 228 S CA -0.902 57.297 58.200 -0.000 0.000 0.846 228 S CB 0.087 63.436 63.200 0.248 0.000 1.151 228 S HN -0.031 nan 8.310 nan 0.000 0.486 229 L N 0.710 121.778 121.223 -0.257 0.000 2.137 229 L HA -0.139 4.201 4.340 -0.001 0.000 0.213 229 L C 2.754 179.368 176.870 -0.427 0.000 1.085 229 L CA 1.331 55.847 54.840 -0.540 0.000 0.760 229 L CB -0.620 40.972 42.059 -0.779 0.000 0.893 229 L HN 0.598 nan 8.230 nan 0.000 0.434 230 R N -0.024 120.268 120.500 -0.347 0.000 2.193 230 R HA -0.125 4.215 4.340 -0.001 0.000 0.229 230 R C 1.299 177.521 176.300 -0.130 0.000 1.110 230 R CA 0.997 56.887 56.100 -0.350 0.000 0.988 230 R CB -0.555 29.265 30.300 -0.799 0.000 0.871 230 R HN 0.430 nan 8.270 nan 0.000 0.458 231 D N 0.193 120.540 120.400 -0.089 0.000 2.349 231 D HA 0.064 4.704 4.640 -0.001 0.000 0.215 231 D C 0.394 176.691 176.300 -0.005 0.000 1.016 231 D CA 0.146 54.137 54.000 -0.016 0.000 0.870 231 D CB 0.273 41.047 40.800 -0.044 0.000 0.917 231 D HN 0.091 nan 8.370 nan 0.000 0.524 232 L N 1.292 122.472 121.223 -0.072 0.000 2.360 232 L HA 0.171 4.511 4.340 -0.001 0.000 0.276 232 L C 1.035 178.046 176.870 0.235 0.000 1.121 232 L CA 0.117 54.977 54.840 0.033 0.000 0.845 232 L CB 0.878 42.831 42.059 -0.177 0.000 1.143 232 L HN -0.035 nan 8.230 nan 0.000 0.452 233 T N -0.393 114.395 114.554 0.390 0.000 2.831 233 T HA 0.440 4.790 4.350 -0.001 0.000 0.287 233 T C -2.301 172.448 174.700 0.081 0.000 1.070 233 T CA -1.802 60.397 62.100 0.166 0.000 1.010 233 T CB 1.898 70.810 68.868 0.074 0.000 1.264 233 T HN 0.170 nan 8.240 nan 0.000 0.532 234 P HA -0.043 nan 4.420 nan 0.000 0.221 234 P C 1.289 178.548 177.300 -0.068 0.000 1.145 234 P CA 0.958 64.058 63.100 -0.001 0.000 0.795 234 P CB 0.035 31.735 31.700 0.001 0.000 0.775 235 E N -0.102 119.991 120.200 -0.178 0.000 2.171 235 E HA -0.237 4.113 4.350 -0.001 0.000 0.197 235 E C 1.054 177.438 176.600 -0.360 0.000 0.997 235 E CA 1.697 57.905 56.400 -0.320 0.000 0.810 235 E CB -0.810 28.581 29.700 -0.515 0.000 0.738 235 E HN 0.453 nan 8.360 nan 0.000 0.467 236 H N -1.196 117.875 119.070 0.001 0.000 2.551 236 H HA 0.264 4.820 4.556 -0.001 0.000 0.271 236 H C 1.593 176.915 175.328 -0.011 0.000 0.984 236 H CA 0.131 56.173 56.048 -0.010 0.000 1.164 236 H CB 0.309 30.050 29.762 -0.034 0.000 1.437 236 H HN 0.085 nan 8.280 nan 0.000 0.550 237 L N 0.950 122.208 121.223 0.059 0.000 2.042 237 L HA -0.113 4.227 4.340 -0.001 0.000 0.210 237 L C -0.558 176.335 176.870 0.039 0.000 1.076 237 L CA 1.332 56.197 54.840 0.041 0.000 0.749 237 L CB -0.819 41.254 42.059 0.023 0.000 0.893 237 L HN 0.261 nan 8.230 nan 0.000 0.432 238 P HA -0.202 nan 4.420 nan 0.000 0.215 238 P C 1.641 178.986 177.300 0.074 0.000 1.153 238 P CA 1.081 64.212 63.100 0.052 0.000 0.853 238 P CB 0.046 31.774 31.700 0.047 0.000 0.788 239 L N -0.817 120.459 121.223 0.087 0.000 2.017 239 L HA -0.142 4.198 4.340 -0.001 0.000 0.208 239 L C 2.125 179.017 176.870 0.037 0.000 1.073 239 L CA 1.862 56.762 54.840 0.101 0.000 0.745 239 L CB -1.467 40.663 42.059 0.119 0.000 0.894 239 L HN -0.132 nan 8.230 nan 0.000 0.432 240 L N -0.724 120.508 121.223 0.014 0.000 2.046 240 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 240 L C 2.811 179.659 176.870 -0.036 0.000 1.077 240 L CA 1.443 56.259 54.840 -0.041 0.000 0.747 240 L CB -0.605 41.429 42.059 -0.041 0.000 0.896 240 L HN 0.242 nan 8.230 nan 0.000 0.432 241 R N -0.200 120.302 120.500 0.002 0.000 2.096 241 R HA -0.116 4.224 4.340 -0.001 0.000 0.235 241 R C 2.121 178.440 176.300 0.032 0.000 1.127 241 R CA 1.306 57.414 56.100 0.013 0.000 0.968 241 R CB -0.407 29.909 30.300 0.028 0.000 0.861 241 R HN 0.408 nan 8.270 nan 0.000 0.440 242 N N 0.921 119.660 118.700 0.064 0.000 2.142 242 N HA -0.099 4.640 4.740 -0.001 0.000 0.186 242 N C 1.856 177.408 175.510 0.071 0.000 1.023 242 N CA 1.085 54.223 53.050 0.147 0.000 0.852 242 N CB -0.178 38.469 38.487 0.267 0.000 0.998 242 N HN 0.191 nan 8.380 nan 0.000 0.424 243 I N 0.378 120.831 120.570 -0.194 0.000 2.127 243 I HA -0.267 3.902 4.170 -0.001 0.000 0.241 243 I C 2.178 178.221 176.117 -0.123 0.000 1.075 243 I CA 0.798 61.747 61.300 -0.585 0.000 1.334 243 I CB -0.225 37.472 38.000 -0.505 0.000 1.040 243 I HN 0.083 nan 8.210 nan 0.000 0.405 244 L N 0.913 122.117 121.223 -0.031 0.000 2.017 244 L HA -0.216 4.124 4.340 -0.001 0.000 0.208 244 L C 2.664 179.587 176.870 0.089 0.000 1.073 244 L CA 1.848 56.716 54.840 0.045 0.000 0.745 244 L CB -0.693 41.355 42.059 -0.017 0.000 0.894 244 L HN 0.108 nan 8.230 nan 0.000 0.432 245 R N -0.558 119.975 120.500 0.055 0.000 2.061 245 R HA -0.138 4.202 4.340 -0.001 0.000 0.230 245 R C 2.153 178.472 176.300 0.031 0.000 1.140 245 R CA 1.849 57.980 56.100 0.051 0.000 0.940 245 R CB -0.277 30.055 30.300 0.053 0.000 0.839 245 R HN 0.498 nan 8.270 nan 0.000 0.429 246 E N -0.836 119.396 120.200 0.053 0.000 2.152 246 E HA -0.080 4.269 4.350 -0.001 0.000 0.192 246 E C 1.876 178.335 176.600 -0.234 0.000 0.983 246 E CA 0.888 57.238 56.400 -0.083 0.000 0.818 246 E CB -0.092 29.684 29.700 0.128 0.000 0.758 246 E HN 0.592 nan 8.360 nan 0.000 0.467 247 G N 1.359 110.145 108.800 -0.024 0.000 2.421 247 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.216 247 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.216 247 G C 1.463 176.254 174.900 -0.182 0.000 1.171 247 G CA 0.471 45.429 45.100 -0.238 0.000 0.775 247 G HN 0.165 nan 8.290 nan 0.000 0.543 248 Q N 0.047 119.893 119.800 0.075 0.000 2.084 248 Q HA -0.106 4.234 4.340 -0.001 0.000 0.202 248 Q C 2.519 178.522 176.000 0.005 0.000 0.978 248 Q CA 1.424 57.287 55.803 0.099 0.000 0.844 248 Q CB -0.153 28.661 28.738 0.127 0.000 0.898 248 Q HN 0.599 nan 8.270 nan 0.000 0.426 249 E N 0.460 120.627 120.200 -0.055 0.000 2.085 249 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 249 E C 1.947 178.482 176.600 -0.108 0.000 0.994 249 E CA 1.091 57.444 56.400 -0.079 0.000 0.801 249 E CB -0.151 29.483 29.700 -0.110 0.000 0.743 249 E HN 0.366 nan 8.360 nan 0.000 0.453 250 A N 0.879 123.566 122.820 -0.221 0.000 1.930 250 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 250 A C 2.148 179.723 177.584 -0.015 0.000 1.175 250 A CA 1.003 52.931 52.037 -0.181 0.000 0.627 250 A CB -0.465 18.331 19.000 -0.339 0.000 0.815 250 A HN 0.143 nan 8.150 nan 0.000 0.443 251 I N -0.841 119.749 120.570 0.033 0.000 2.315 251 I HA -0.192 3.977 4.170 -0.001 0.000 0.248 251 I C 2.380 178.618 176.117 0.201 0.000 1.117 251 I CA 0.859 62.288 61.300 0.214 0.000 1.404 251 I CB -0.192 37.912 38.000 0.174 0.000 1.071 251 I HN 0.379 nan 8.210 nan 0.000 0.419 252 L N 1.407 122.691 121.223 0.102 0.000 2.012 252 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 252 L C 2.488 179.389 176.870 0.052 0.000 1.073 252 L CA 1.972 56.862 54.840 0.082 0.000 0.748 252 L CB -0.726 41.363 42.059 0.051 0.000 0.891 252 L HN 0.138 nan 8.230 nan 0.000 0.431 253 K N -0.864 119.546 120.400 0.017 0.000 2.026 253 K HA -0.256 4.064 4.320 -0.001 0.000 0.208 253 K C 2.397 178.963 176.600 -0.056 0.000 1.048 253 K CA 1.665 57.946 56.287 -0.011 0.000 0.929 253 K CB -0.135 32.357 32.500 -0.014 0.000 0.713 253 K HN 0.208 nan 8.250 nan 0.000 0.439 254 R N -0.733 119.694 120.500 -0.121 0.000 2.080 254 R HA -0.038 4.302 4.340 -0.001 0.000 0.222 254 R C 1.073 177.089 176.300 -0.473 0.000 1.107 254 R CA 1.551 57.430 56.100 -0.368 0.000 0.980 254 R CB -0.088 29.860 30.300 -0.588 0.000 0.879 254 R HN 0.311 nan 8.270 nan 0.000 0.439 255 Y N 0.067 120.416 120.300 0.082 0.000 2.453 255 Y HA 0.304 4.853 4.550 -0.001 0.000 0.247 255 Y C 0.087 176.037 175.900 0.083 0.000 1.124 255 Y CA -0.408 57.753 58.100 0.103 0.000 1.243 255 Y CB 0.745 39.307 38.460 0.169 0.000 1.213 255 Y HN -0.036 nan 8.280 nan 0.000 0.523 256 Q N -0.987 118.911 119.800 0.164 0.000 2.489 256 Q HA -0.149 4.191 4.340 -0.001 0.000 0.259 256 Q C -0.579 175.498 176.000 0.128 0.000 0.934 256 Q CA 0.621 56.493 55.803 0.116 0.000 1.131 256 Q CB -2.389 26.402 28.738 0.088 0.000 1.472 256 Q HN 0.236 nan 8.270 nan 0.000 0.560 257 V N 2.317 122.332 119.914 0.168 0.000 2.364 257 V HA 0.311 4.431 4.120 -0.001 0.000 0.272 257 V C 1.140 177.299 176.094 0.110 0.000 1.036 257 V CA 0.228 62.609 62.300 0.136 0.000 0.880 257 V CB 1.499 33.409 31.823 0.145 0.000 0.991 257 V HN 0.379 nan 8.190 nan 0.000 0.460 258 T N 2.298 116.901 114.554 0.083 0.000 2.868 258 T HA 0.300 4.650 4.350 -0.001 0.000 0.292 258 T C 1.543 176.287 174.700 0.072 0.000 1.028 258 T CA 0.096 62.238 62.100 0.069 0.000 1.059 258 T CB 1.422 70.322 68.868 0.053 0.000 0.991 258 T HN 0.714 nan 8.240 nan 0.000 0.531 259 G N 0.955 109.795 108.800 0.068 0.000 2.432 259 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.219 259 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.219 259 G C 1.119 176.053 174.900 0.056 0.000 1.135 259 G CA 0.798 45.943 45.100 0.074 0.000 0.767 259 G HN 0.937 nan 8.290 nan 0.000 0.550 260 D N 0.165 120.591 120.400 0.043 0.000 2.378 260 D HA -0.034 4.605 4.640 -0.001 0.000 0.227 260 D C 1.900 178.219 176.300 0.032 0.000 1.012 260 D CA 0.137 54.155 54.000 0.030 0.000 0.905 260 D CB -0.333 40.481 40.800 0.024 0.000 0.895 260 D HN 0.314 nan 8.370 nan 0.000 0.532 261 R N -0.331 120.195 120.500 0.043 0.000 2.427 261 R HA 0.362 4.702 4.340 -0.001 0.000 0.262 261 R C -0.011 176.317 176.300 0.046 0.000 0.943 261 R CA -0.159 55.966 56.100 0.042 0.000 1.081 261 R CB 0.535 30.864 30.300 0.048 0.000 1.166 261 R HN 0.146 nan 8.270 nan 0.000 0.534 262 L N 0.663 121.917 121.223 0.052 0.000 2.346 262 L HA 0.475 4.815 4.340 -0.001 0.000 0.276 262 L C -0.125 176.767 176.870 0.036 0.000 1.006 262 L CA -0.945 53.933 54.840 0.064 0.000 0.817 262 L CB 2.126 44.253 42.059 0.113 0.000 1.272 262 L HN -0.054 nan 8.230 nan 0.000 0.421 263 R N 2.518 123.046 120.500 0.046 0.000 2.207 263 R HA 0.573 4.913 4.340 -0.001 0.000 0.334 263 R C -1.581 174.769 176.300 0.084 0.000 1.013 263 R CA -0.419 55.714 56.100 0.056 0.000 0.858 263 R CB 1.211 31.539 30.300 0.047 0.000 1.094 263 R HN 0.434 nan 8.270 nan 0.000 0.457 264 V N 6.917 126.814 119.914 -0.028 0.000 2.407 264 V HA 0.438 4.558 4.120 -0.001 0.000 0.291 264 V C -1.148 174.858 176.094 -0.147 0.000 1.018 264 V CA -0.679 61.419 62.300 -0.337 0.000 0.842 264 V CB 0.830 32.300 31.823 -0.589 0.000 0.996 264 V HN 0.794 nan 8.190 nan 0.000 0.426 265 Y N 3.600 123.729 120.300 -0.286 0.000 2.656 265 Y HA 0.871 5.420 4.550 -0.001 0.000 0.334 265 Y C -1.659 174.171 175.900 -0.117 0.000 1.179 265 Y CA -1.711 56.289 58.100 -0.167 0.000 1.050 265 Y CB 1.336 39.721 38.460 -0.124 0.000 1.308 265 Y HN 0.362 nan 8.280 nan 0.000 0.456 266 L N 1.994 123.274 121.223 0.095 0.000 2.322 266 L HA 0.547 4.887 4.340 -0.001 0.000 0.269 266 L C -0.499 176.505 176.870 0.225 0.000 1.012 266 L CA -0.655 54.178 54.840 -0.011 0.000 0.815 266 L CB 1.670 43.640 42.059 -0.149 0.000 1.295 266 L HN 0.791 nan 8.230 nan 0.000 0.438 267 H N 0.201 119.356 119.070 0.141 0.000 2.467 267 H HA 0.405 4.961 4.556 -0.001 0.000 0.331 267 H C -1.572 173.807 175.328 0.085 0.000 1.120 267 H CA -0.415 55.717 56.048 0.139 0.000 1.270 267 H CB 1.485 31.282 29.762 0.059 0.000 1.466 267 H HN 0.473 nan 8.280 nan 0.000 0.504 268 Y N 3.031 123.414 120.300 0.138 0.000 2.332 268 Y HA 0.258 4.808 4.550 -0.000 0.000 0.325 268 Y C -1.413 174.447 175.900 -0.066 0.000 1.054 268 Y CA -0.779 57.284 58.100 -0.062 0.000 1.119 268 Y CB 0.750 39.109 38.460 -0.168 0.000 1.168 268 Y HN 0.473 nan 8.280 nan 0.000 0.439 269 L N 8.136 128.957 121.223 -0.669 0.000 2.417 269 L HA 0.399 4.739 4.340 -0.001 0.000 0.268 269 L C -2.013 174.619 176.870 -0.396 0.000 1.158 269 L CA -1.813 52.513 54.840 -0.857 0.000 0.819 269 L CB 0.607 42.199 42.059 -0.778 0.000 1.112 269 L HN 0.482 nan 8.230 nan 0.000 0.458 270 P HA 0.155 nan 4.420 nan 0.000 0.279 270 P C -0.173 176.973 177.300 -0.256 0.000 1.252 270 P CA -0.503 62.437 63.100 -0.268 0.000 0.811 270 P CB 1.359 32.808 31.700 -0.419 0.000 1.035 271 S N 0.196 115.912 115.700 0.027 0.000 2.428 271 S HA 0.006 4.475 4.470 -0.001 0.000 0.230 271 S C 0.488 175.224 174.600 0.226 0.000 1.014 271 S CA 1.052 59.328 58.200 0.128 0.000 0.957 271 S CB -0.720 62.656 63.200 0.293 0.000 0.784 271 S HN 0.647 nan 8.310 nan 0.000 0.499 272 Y N -2.903 117.438 120.300 0.068 0.000 2.588 272 Y HA 0.626 5.176 4.550 -0.000 0.000 0.343 272 Y C -1.158 174.714 175.900 -0.046 0.000 1.065 272 Y CA -1.898 56.244 58.100 0.070 0.000 1.038 272 Y CB 0.447 39.007 38.460 0.166 0.000 1.297 272 Y HN -0.112 nan 8.280 nan 0.000 0.467 273 Y N 1.339 121.825 120.300 0.309 0.000 2.880 273 Y HA 0.322 4.871 4.550 -0.000 0.000 0.386 273 Y C -0.405 175.632 175.900 0.228 0.000 1.172 273 Y CA -0.187 58.025 58.100 0.186 0.000 1.770 273 Y CB -0.191 38.349 38.460 0.133 0.000 1.809 273 Y HN 0.782 nan 8.280 nan 0.000 0.472 274 H N -0.058 119.140 119.070 0.213 0.000 2.934 274 H HA 0.334 4.890 4.556 -0.001 0.000 0.340 274 H C -1.127 174.288 175.328 0.145 0.000 1.008 274 H CA -1.187 54.975 56.048 0.190 0.000 1.317 274 H CB 0.983 30.873 29.762 0.213 0.000 1.670 274 H HN 0.282 nan 8.280 nan 0.000 0.516 275 L N 6.789 127.987 121.223 -0.041 0.000 2.640 275 L HA 0.051 4.391 4.340 -0.001 0.000 0.280 275 L C -0.438 176.492 176.870 0.099 0.000 1.229 275 L CA 1.020 55.813 54.840 -0.077 0.000 0.919 275 L CB -0.259 41.680 42.059 -0.199 0.000 1.168 275 L HN 0.769 nan 8.230 nan 0.000 0.496 276 H N 2.865 121.833 119.070 -0.170 0.000 3.016 276 H HA 0.690 5.246 4.556 -0.000 0.000 0.362 276 H C -1.517 173.615 175.328 -0.326 0.000 1.233 276 H CA -1.144 54.796 56.048 -0.180 0.000 1.124 276 H CB 1.016 30.674 29.762 -0.173 0.000 1.850 276 H HN 0.321 nan 8.280 nan 0.000 0.549 277 V N 2.141 121.890 119.914 -0.276 0.000 2.656 277 V HA 0.230 4.349 4.120 -0.001 0.000 0.307 277 V C -0.298 175.538 176.094 -0.429 0.000 1.051 277 V CA -0.764 61.291 62.300 -0.408 0.000 0.893 277 V CB 1.746 33.415 31.823 -0.257 0.000 0.999 277 V HN 0.769 nan 8.190 nan 0.000 0.426 278 H N 4.107 122.903 119.070 -0.457 0.000 2.489 278 H HA 0.440 4.996 4.556 -0.001 0.000 0.322 278 H C -1.336 173.713 175.328 -0.466 0.000 1.091 278 H CA -0.234 55.574 56.048 -0.400 0.000 1.291 278 H CB 1.253 30.409 29.762 -1.010 0.000 1.436 278 H HN 0.441 nan 8.280 nan 0.000 0.480 279 F N 2.045 121.990 119.950 -0.008 0.000 2.375 279 F HA 0.210 4.736 4.527 -0.001 0.000 0.361 279 F C 0.576 176.409 175.800 0.054 0.000 1.117 279 F CA -0.569 57.434 58.000 0.006 0.000 1.037 279 F CB 1.619 40.633 39.000 0.023 0.000 1.192 279 F HN 0.403 nan 8.300 nan 0.000 0.452 280 T N 0.013 114.653 114.554 0.145 0.000 2.916 280 T HA 0.837 5.187 4.350 -0.001 0.000 0.292 280 T C -0.252 174.497 174.700 0.082 0.000 1.055 280 T CA -1.145 61.020 62.100 0.109 0.000 1.009 280 T CB 1.754 70.671 68.868 0.082 0.000 1.118 280 T HN 0.666 nan 8.240 nan 0.000 0.497 281 A N 1.948 124.800 122.820 0.053 0.000 2.511 281 A HA 0.391 4.710 4.320 -0.001 0.000 0.242 281 A C 1.383 179.014 177.584 0.078 0.000 1.069 281 A CA -0.557 51.506 52.037 0.042 0.000 0.763 281 A CB -0.299 18.708 19.000 0.011 0.000 1.001 281 A HN 1.030 nan 8.150 nan 0.000 0.498 282 L N 3.387 124.638 121.223 0.047 0.000 2.127 282 L HA -0.047 4.292 4.340 -0.001 0.000 0.211 282 L C 2.168 179.057 176.870 0.031 0.000 1.089 282 L CA 2.645 57.500 54.840 0.026 0.000 0.757 282 L CB -0.596 41.473 42.059 0.016 0.000 0.899 282 L HN 0.773 nan 8.230 nan 0.000 0.434 283 G N -1.826 107.008 108.800 0.057 0.000 2.848 283 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.208 283 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.208 283 G C 0.183 175.167 174.900 0.141 0.000 1.152 283 G CA -0.208 44.935 45.100 0.072 0.000 0.789 283 G HN 0.253 nan 8.290 nan 0.000 0.531 284 F N 1.766 121.685 119.950 -0.052 0.000 2.385 284 F HA 0.430 4.957 4.527 -0.001 0.000 0.360 284 F C 0.213 175.970 175.800 -0.072 0.000 1.122 284 F CA -2.509 55.455 58.000 -0.061 0.000 1.090 284 F CB 0.844 39.784 39.000 -0.100 0.000 1.150 284 F HN 0.032 nan 8.300 nan 0.000 0.472 285 E N 5.588 125.674 120.200 -0.189 0.000 1.858 285 E HA 0.287 4.636 4.350 -0.001 0.000 0.278 285 E C 0.266 176.431 176.600 -0.724 0.000 1.172 285 E CA -0.330 55.861 56.400 -0.347 0.000 1.127 285 E CB 0.009 29.607 29.700 -0.170 0.000 1.084 285 E HN 0.661 nan 8.360 nan 0.000 0.455 286 A N 3.735 125.967 122.820 -0.980 0.000 2.366 286 A HA 0.233 4.552 4.320 -0.001 0.000 0.250 286 A C -2.111 175.132 177.584 -0.567 0.000 1.099 286 A CA -1.247 50.041 52.037 -1.248 0.000 0.794 286 A CB -0.084 18.396 19.000 -0.866 0.000 1.056 286 A HN 0.225 nan 8.150 nan 0.000 0.499 287 P HA 0.239 nan 4.420 nan 0.000 0.262 287 P C 0.699 178.009 177.300 0.017 0.000 1.199 287 P CA 1.935 64.964 63.100 -0.118 0.000 0.763 287 P CB 0.252 31.974 31.700 0.038 0.000 0.790 288 G N 3.194 111.958 108.800 -0.060 0.000 2.221 288 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.265 288 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.265 288 G C 0.800 175.655 174.900 -0.075 0.000 1.041 288 G CA 0.455 45.522 45.100 -0.055 0.000 0.807 288 G HN 0.568 nan 8.290 nan 0.000 0.502 289 S N -0.966 114.561 115.700 -0.289 0.000 2.593 289 S HA 0.454 4.924 4.470 -0.001 0.000 0.217 289 S C 1.529 175.900 174.600 -0.383 0.000 0.966 289 S CA 0.620 58.472 58.200 -0.581 0.000 0.914 289 S CB 0.573 63.416 63.200 -0.595 0.000 0.776 289 S HN 1.584 nan 8.310 nan 0.000 0.523 290 G N 0.890 109.546 108.800 -0.239 0.000 2.614 290 G HA2 0.313 4.273 3.960 -0.001 0.000 0.239 290 G HA3 0.313 4.273 3.960 -0.001 0.000 0.239 290 G C 0.852 175.651 174.900 -0.169 0.000 1.240 290 G CA -0.152 44.843 45.100 -0.175 0.000 0.842 290 G HN 0.245 nan 8.290 nan 0.000 0.584 291 V N 0.813 120.640 119.914 -0.145 0.000 2.568 291 V HA -0.110 4.010 4.120 -0.001 0.000 0.253 291 V C 2.518 178.542 176.094 -0.116 0.000 1.072 291 V CA 2.505 64.716 62.300 -0.147 0.000 1.084 291 V CB -0.336 31.417 31.823 -0.116 0.000 0.676 291 V HN 0.882 nan 8.190 nan 0.000 0.469 292 E N 0.015 120.180 120.200 -0.060 0.000 2.512 292 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 292 E C 1.879 178.527 176.600 0.081 0.000 1.083 292 E CA 0.757 57.165 56.400 0.012 0.000 0.873 292 E CB 0.001 29.708 29.700 0.012 0.000 0.897 292 E HN 0.673 nan 8.360 nan 0.000 0.514 293 R N -0.405 120.117 120.500 0.036 0.000 2.725 293 R HA 0.289 4.628 4.340 -0.001 0.000 0.207 293 R C -0.020 176.423 176.300 0.237 0.000 0.924 293 R CA 0.628 56.807 56.100 0.132 0.000 1.098 293 R CB 0.819 31.119 30.300 -0.000 0.000 1.602 293 R HN 0.084 nan 8.270 nan 0.000 0.615 294 A N 1.442 124.283 122.820 0.034 0.000 2.309 294 A HA 0.432 4.752 4.320 -0.001 0.000 0.298 294 A C -1.152 176.357 177.584 -0.125 0.000 1.165 294 A CA -0.211 51.838 52.037 0.020 0.000 0.821 294 A CB 0.279 19.005 19.000 -0.457 0.000 1.102 294 A HN 0.365 nan 8.150 nan 0.000 0.500 295 H N 2.882 122.002 119.070 0.084 0.000 2.646 295 H HA 0.280 4.836 4.556 -0.000 0.000 0.328 295 H C -0.768 174.586 175.328 0.043 0.000 0.998 295 H CA -0.478 55.602 56.048 0.053 0.000 1.225 295 H CB 1.253 31.050 29.762 0.059 0.000 1.457 295 H HN 0.552 nan 8.280 nan 0.000 0.505 296 L N 3.708 124.977 121.223 0.076 0.000 2.499 296 L HA -0.131 4.209 4.340 -0.001 0.000 0.273 296 L C 1.727 178.604 176.870 0.011 0.000 1.195 296 L CA -0.177 54.685 54.840 0.037 0.000 0.882 296 L CB 0.597 42.650 42.059 -0.010 0.000 1.133 296 L HN 0.477 nan 8.230 nan 0.000 0.483 297 L N 4.556 125.750 121.223 -0.049 0.000 2.042 297 L HA -0.202 4.138 4.340 -0.001 0.000 0.210 297 L C 2.455 179.286 176.870 -0.064 0.000 1.076 297 L CA 2.346 57.129 54.840 -0.095 0.000 0.749 297 L CB -0.669 41.281 42.059 -0.183 0.000 0.893 297 L HN 0.791 nan 8.230 nan 0.000 0.432 298 A N -1.189 121.597 122.820 -0.056 0.000 1.940 298 A HA -0.302 4.018 4.320 -0.001 0.000 0.219 298 A C 2.333 179.902 177.584 -0.025 0.000 1.176 298 A CA 1.947 53.962 52.037 -0.037 0.000 0.631 298 A CB -0.654 18.327 19.000 -0.032 0.000 0.814 298 A HN 0.673 nan 8.150 nan 0.000 0.446 299 Q N -0.535 119.256 119.800 -0.016 0.000 2.137 299 Q HA -0.063 4.276 4.340 -0.001 0.000 0.198 299 Q C 1.897 177.899 176.000 0.004 0.000 0.960 299 Q CA 1.375 57.173 55.803 -0.008 0.000 0.847 299 Q CB -0.151 28.589 28.738 0.003 0.000 0.915 299 Q HN 0.386 nan 8.270 nan 0.000 0.448 300 V N 0.996 120.928 119.914 0.029 0.000 2.287 300 V HA -0.320 3.800 4.120 -0.001 0.000 0.248 300 V C 2.211 178.324 176.094 0.031 0.000 1.053 300 V CA 1.893 64.227 62.300 0.055 0.000 1.027 300 V CB -0.497 31.284 31.823 -0.071 0.000 0.646 300 V HN 0.421 nan 8.190 nan 0.000 0.447 301 I N -0.350 120.214 120.570 -0.010 0.000 2.179 301 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 301 I C 2.559 178.671 176.117 -0.009 0.000 1.088 301 I CA 1.787 63.083 61.300 -0.007 0.000 1.357 301 I CB -0.380 37.610 38.000 -0.017 0.000 1.051 301 I HN 0.380 nan 8.210 nan 0.000 0.409 302 E N 0.491 120.677 120.200 -0.023 0.000 2.106 302 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 302 E C 1.897 178.457 176.600 -0.067 0.000 0.984 302 E CA 0.796 57.175 56.400 -0.034 0.000 0.806 302 E CB -0.069 29.612 29.700 -0.032 0.000 0.750 302 E HN 0.434 nan 8.360 nan 0.000 0.458 303 N N 0.993 119.620 118.700 -0.122 0.000 2.036 303 N HA -0.178 4.562 4.740 -0.001 0.000 0.195 303 N C 1.903 177.298 175.510 -0.191 0.000 1.037 303 N CA 1.044 53.909 53.050 -0.308 0.000 0.855 303 N CB -0.375 37.701 38.487 -0.685 0.000 1.033 303 N HN 0.150 nan 8.380 nan 0.000 0.423 304 L N 1.132 122.332 121.223 -0.040 0.000 2.131 304 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 304 L C 2.092 178.972 176.870 0.017 0.000 1.092 304 L CA 1.095 55.960 54.840 0.042 0.000 0.759 304 L CB -0.297 41.819 42.059 0.094 0.000 0.903 304 L HN 0.223 nan 8.230 nan 0.000 0.435 305 E N -0.969 119.230 120.200 -0.002 0.000 2.106 305 E HA -0.186 4.164 4.350 -0.001 0.000 0.192 305 E C 2.281 178.879 176.600 -0.004 0.000 0.984 305 E CA 1.332 57.731 56.400 -0.001 0.000 0.806 305 E CB -0.063 29.634 29.700 -0.005 0.000 0.750 305 E HN 0.533 nan 8.360 nan 0.000 0.458 306 C N 0.588 119.878 119.300 -0.016 0.000 2.492 306 C HA 0.015 4.474 4.460 -0.001 0.000 0.279 306 C C 0.891 175.884 174.990 0.005 0.000 1.335 306 C CA -0.002 59.011 59.018 -0.010 0.000 1.734 306 C CB -0.117 27.611 27.740 -0.020 0.000 2.027 306 C HN 0.300 nan 8.230 nan 0.000 0.496 307 D N -0.733 119.675 120.400 0.013 0.000 2.479 307 D HA 0.210 4.850 4.640 -0.001 0.000 0.246 307 D C -1.928 174.401 176.300 0.049 0.000 1.336 307 D CA -1.466 52.556 54.000 0.036 0.000 0.967 307 D CB 1.475 42.315 40.800 0.066 0.000 1.275 307 D HN -0.027 nan 8.370 nan 0.000 0.577 308 P HA -0.107 nan 4.420 nan 0.000 0.218 308 P C 0.519 177.862 177.300 0.072 0.000 1.148 308 P CA 0.928 64.059 63.100 0.052 0.000 0.822 308 P CB 0.436 32.156 31.700 0.033 0.000 0.784 309 K N -1.708 118.724 120.400 0.053 0.000 2.437 309 K HA 0.031 4.350 4.320 -0.001 0.000 0.205 309 K C 1.598 178.206 176.600 0.014 0.000 1.026 309 K CA -0.161 56.152 56.287 0.043 0.000 1.153 309 K CB -0.440 32.072 32.500 0.020 0.000 0.863 309 K HN 0.158 nan 8.250 nan 0.000 0.502 310 H N 0.117 119.118 119.070 -0.114 0.000 2.321 310 H HA -0.223 4.332 4.556 -0.001 0.000 0.295 310 H C 1.072 176.166 175.328 -0.390 0.000 1.102 310 H CA 2.143 58.019 56.048 -0.287 0.000 1.266 310 H CB 0.029 29.521 29.762 -0.450 0.000 1.363 310 H HN 0.238 nan 8.280 nan 0.000 0.492 311 Y N -0.483 119.863 120.300 0.077 0.000 2.544 311 Y HA -0.020 4.530 4.550 -0.001 0.000 0.286 311 Y C 2.062 177.879 175.900 -0.139 0.000 1.141 311 Y CA 0.561 58.629 58.100 -0.053 0.000 1.299 311 Y CB 0.253 38.667 38.460 -0.077 0.000 1.030 311 Y HN 0.332 nan 8.280 nan 0.000 0.543 312 Q N -0.753 119.052 119.800 0.008 0.000 2.376 312 Q HA -0.009 4.330 4.340 -0.001 0.000 0.206 312 Q C 1.739 177.722 176.000 -0.028 0.000 0.921 312 Q CA 0.790 56.594 55.803 0.001 0.000 0.911 312 Q CB 0.168 28.936 28.738 0.050 0.000 1.032 312 Q HN 0.490 nan 8.270 nan 0.000 0.510 313 Q N -0.631 119.111 119.800 -0.096 0.000 2.349 313 Q HA 0.135 4.475 4.340 -0.001 0.000 0.209 313 Q C 0.170 176.075 176.000 -0.159 0.000 0.920 313 Q CA 0.180 55.919 55.803 -0.106 0.000 0.901 313 Q CB 0.620 29.293 28.738 -0.108 0.000 1.021 313 Q HN 0.059 nan 8.270 nan 0.000 0.519 314 R N 1.206 121.528 120.500 -0.297 0.000 2.560 314 R HA 0.259 4.598 4.340 -0.001 0.000 0.270 314 R C -0.224 175.974 176.300 -0.170 0.000 1.074 314 R CA 0.049 55.959 56.100 -0.317 0.000 1.140 314 R CB 0.488 30.408 30.300 -0.634 0.000 1.073 314 R HN -0.034 nan 8.270 nan 0.000 0.527 315 T N 3.191 117.683 114.554 -0.103 0.000 2.794 315 T HA 0.338 4.688 4.350 -0.001 0.000 0.296 315 T C 0.417 175.131 174.700 0.023 0.000 0.949 315 T CA -0.268 61.823 62.100 -0.015 0.000 1.101 315 T CB 0.347 69.208 68.868 -0.011 0.000 0.905 315 T HN 0.171 nan 8.240 nan 0.000 0.516 316 L N 2.989 124.277 121.223 0.110 0.000 2.325 316 L HA 0.519 4.858 4.340 -0.001 0.000 0.278 316 L C 0.407 177.460 176.870 0.305 0.000 1.023 316 L CA -0.840 54.136 54.840 0.226 0.000 0.811 316 L CB 1.745 43.920 42.059 0.195 0.000 1.249 316 L HN 0.542 nan 8.230 nan 0.000 0.431 317 T N 3.034 117.769 114.554 0.302 0.000 2.779 317 T HA 0.701 5.050 4.350 -0.001 0.000 0.280 317 T C -0.704 174.168 174.700 0.286 0.000 0.987 317 T CA -0.320 61.861 62.100 0.134 0.000 0.966 317 T CB 0.793 69.698 68.868 0.062 0.000 0.933 317 T HN 0.410 nan 8.240 nan 0.000 0.442 318 F N 0.271 120.301 119.950 0.133 0.000 2.745 318 F HA 0.909 5.435 4.527 -0.001 0.000 0.316 318 F C -1.021 174.798 175.800 0.033 0.000 1.155 318 F CA -1.877 56.179 58.000 0.093 0.000 0.937 318 F CB 0.782 39.843 39.000 0.102 0.000 1.361 318 F HN 0.585 nan 8.300 nan 0.000 0.472 319 A N 1.710 124.690 122.820 0.267 0.000 2.337 319 A HA 0.890 5.209 4.320 -0.001 0.000 0.329 319 A C -1.429 176.272 177.584 0.194 0.000 1.146 319 A CA -0.791 51.321 52.037 0.124 0.000 0.800 319 A CB 1.130 20.161 19.000 0.053 0.000 1.220 319 A HN 0.805 nan 8.150 nan 0.000 0.472 320 L N 1.355 122.646 121.223 0.114 0.000 2.371 320 L HA 0.539 4.878 4.340 -0.001 0.000 0.262 320 L C 0.219 177.111 176.870 0.037 0.000 1.006 320 L CA -0.911 53.989 54.840 0.100 0.000 0.818 320 L CB 2.115 44.248 42.059 0.124 0.000 1.354 320 L HN 0.819 nan 8.230 nan 0.000 0.415 321 R N -0.220 120.295 120.500 0.024 0.000 2.679 321 R HA 0.062 4.402 4.340 -0.001 0.000 0.268 321 R C 1.193 177.494 176.300 0.001 0.000 1.044 321 R CA 0.429 56.533 56.100 0.005 0.000 1.105 321 R CB 0.590 30.890 30.300 0.000 0.000 0.989 321 R HN 0.790 nan 8.270 nan 0.000 0.447 322 T N -2.126 112.425 114.554 -0.006 0.000 2.881 322 T HA -0.163 4.187 4.350 -0.001 0.000 0.270 322 T C 1.058 175.751 174.700 -0.012 0.000 1.068 322 T CA 1.461 63.555 62.100 -0.010 0.000 1.131 322 T CB -0.191 68.670 68.868 -0.011 0.000 0.871 322 T HN 0.741 nan 8.240 nan 0.000 0.479 323 D N 0.414 120.808 120.400 -0.010 0.000 2.328 323 D HA 0.064 4.703 4.640 -0.001 0.000 0.221 323 D C 0.180 176.474 176.300 -0.009 0.000 1.072 323 D CA -0.429 53.565 54.000 -0.010 0.000 0.850 323 D CB -0.573 40.221 40.800 -0.009 0.000 0.922 323 D HN 0.304 nan 8.370 nan 0.000 0.516 324 D N 1.063 121.458 120.400 -0.009 0.000 2.383 324 D HA 0.044 4.684 4.640 -0.001 0.000 0.252 324 D C -1.472 174.797 176.300 -0.052 0.000 1.166 324 D CA -1.742 52.251 54.000 -0.012 0.000 0.879 324 D CB 1.916 42.719 40.800 0.004 0.000 1.164 324 D HN -0.085 nan 8.370 nan 0.000 0.462 325 P HA -0.126 nan 4.420 nan 0.000 0.219 325 P C 1.469 178.576 177.300 -0.321 0.000 1.146 325 P CA 0.323 63.334 63.100 -0.148 0.000 0.808 325 P CB 0.261 31.912 31.700 -0.081 0.000 0.779 326 L N -0.780 120.210 121.223 -0.387 0.000 2.141 326 L HA -0.067 4.273 4.340 -0.001 0.000 0.209 326 L C 2.148 178.937 176.870 -0.136 0.000 1.094 326 L CA 1.442 56.064 54.840 -0.364 0.000 0.763 326 L CB -1.309 40.609 42.059 -0.235 0.000 0.908 326 L HN -0.111 nan 8.230 nan 0.000 0.437 327 L N -1.183 119.999 121.223 -0.069 0.000 2.056 327 L HA -0.218 4.122 4.340 -0.001 0.000 0.207 327 L C 2.538 179.378 176.870 -0.050 0.000 1.078 327 L CA 1.431 56.252 54.840 -0.031 0.000 0.749 327 L CB -0.307 41.743 42.059 -0.015 0.000 0.901 327 L HN 0.364 nan 8.230 nan 0.000 0.433 328 Q N 0.168 119.929 119.800 -0.066 0.000 2.077 328 Q HA -0.237 4.102 4.340 -0.001 0.000 0.206 328 Q C 2.069 178.034 176.000 -0.058 0.000 0.989 328 Q CA 2.408 58.177 55.803 -0.056 0.000 0.853 328 Q CB -0.501 28.204 28.738 -0.055 0.000 0.907 328 Q HN 0.623 nan 8.270 nan 0.000 0.418 329 L N -0.638 120.531 121.223 -0.090 0.000 2.017 329 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 329 L C 2.406 179.252 176.870 -0.041 0.000 1.073 329 L CA 1.074 55.871 54.840 -0.072 0.000 0.745 329 L CB -0.495 41.493 42.059 -0.118 0.000 0.894 329 L HN 0.271 nan 8.230 nan 0.000 0.432 330 L N -0.889 120.313 121.223 -0.036 0.000 2.027 330 L HA -0.238 4.102 4.340 -0.001 0.000 0.206 330 L C 2.729 179.589 176.870 -0.017 0.000 1.074 330 L CA 1.295 56.130 54.840 -0.008 0.000 0.745 330 L CB -0.445 41.622 42.059 0.014 0.000 0.898 330 L HN 0.331 nan 8.230 nan 0.000 0.433 331 Q N 0.060 119.844 119.800 -0.027 0.000 2.084 331 Q HA -0.264 4.076 4.340 -0.001 0.000 0.202 331 Q C 2.291 178.279 176.000 -0.021 0.000 0.978 331 Q CA 1.647 57.434 55.803 -0.027 0.000 0.844 331 Q CB 0.077 28.797 28.738 -0.030 0.000 0.898 331 Q HN 0.290 nan 8.270 nan 0.000 0.426 332 K N -0.469 119.919 120.400 -0.020 0.000 2.057 332 K HA -0.126 4.193 4.320 -0.001 0.000 0.206 332 K C 1.908 178.501 176.600 -0.011 0.000 1.050 332 K CA 1.082 57.360 56.287 -0.015 0.000 0.935 332 K CB -0.119 32.372 32.500 -0.015 0.000 0.715 332 K HN 0.211 nan 8.250 nan 0.000 0.439 333 A N 1.066 123.880 122.820 -0.010 0.000 1.898 333 A HA -0.178 4.142 4.320 -0.001 0.000 0.216 333 A C 1.973 179.556 177.584 -0.002 0.000 1.181 333 A CA 1.282 53.316 52.037 -0.004 0.000 0.620 333 A CB -0.431 18.570 19.000 0.000 0.000 0.819 333 A HN 0.433 nan 8.150 nan 0.000 0.442 334 Q N -1.078 118.719 119.800 -0.005 0.000 2.167 334 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 334 Q C 2.254 178.249 176.000 -0.009 0.000 0.970 334 Q CA 1.588 57.387 55.803 -0.006 0.000 0.855 334 Q CB -0.124 28.606 28.738 -0.013 0.000 0.911 334 Q HN 0.865 nan 8.270 nan 0.000 0.438 335 Q N 0.830 120.624 119.800 -0.011 0.000 2.172 335 Q HA -0.159 4.181 4.340 -0.001 0.000 0.200 335 Q C 1.437 177.432 176.000 -0.008 0.000 0.964 335 Q CA 0.964 56.761 55.803 -0.011 0.000 0.855 335 Q CB 0.260 28.990 28.738 -0.012 0.000 0.918 335 Q HN 0.374 nan 8.270 nan 0.000 0.444 336 E N 0.577 120.774 120.200 -0.006 0.000 2.106 336 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 336 E C 0.944 177.542 176.600 -0.003 0.000 0.984 336 E CA 0.641 57.039 56.400 -0.004 0.000 0.806 336 E CB -0.014 29.685 29.700 -0.003 0.000 0.750 336 E HN 0.311 nan 8.360 nan 0.000 0.458 337 R N 0.000 120.499 120.500 -0.002 0.000 2.786 337 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 337 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 337 R CB 0.000 30.302 30.300 0.002 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535