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 2gmn_1_B DATA FIRST_RESID 29 DATA SEQUENCE VAMKKWTAPF EPFQLIDNIY YVGTDGIAVY VIKTSQGLIL MDTAMPQSTG DATA SEQUENCE MIKDNIAKLG FKVADIKLIL NTHAHLDHTG GFAEIKKETG AQLVAGERDK DATA SEQUENCE PLLEGGYYPG DEKNEDLAFP AVKVDRAVKE GDRVTLGDTT LTAHATPGHS DATA SEQUENCE PGcTSWEMTV KDGKEDREVL FFcSGTVALN RLVGQPTYAG IVDDYRATFA DATA SEQUENCE KAKAMKIDVL LGPHPEVYGM QAKRAEMKDG APNPFIKPGE LVTYATSLSE DATA SEQUENCE DFDKQLAKQT AALE 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 175.729 176.094 -0.608 0.000 1.182 29 V CA 0.000 62.031 62.300 -0.449 0.000 1.235 29 V CB 0.000 31.464 31.823 -0.599 0.000 1.184 30 A N 1.311 123.739 122.820 -0.653 0.000 1.978 30 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 30 A C 1.870 179.460 177.584 0.010 0.000 1.170 30 A CA 2.724 54.551 52.037 -0.349 0.000 0.636 30 A CB -0.409 18.488 19.000 -0.171 0.000 0.810 30 A HN 0.875 nan 8.150 nan 0.000 0.448 31 M N -2.914 116.659 119.600 -0.044 0.000 2.371 31 M HA 0.400 4.880 4.480 -0.000 0.000 0.246 31 M C 1.115 177.432 176.300 0.028 0.000 1.103 31 M CA 0.873 56.185 55.300 0.021 0.000 1.010 31 M CB 0.428 33.031 32.600 0.005 0.000 1.457 31 M HN 0.152 nan 8.290 nan 0.000 0.486 32 K N 1.202 121.604 120.400 0.004 0.000 3.038 32 K HA 0.183 4.503 4.320 -0.000 0.000 0.232 32 K C 1.686 178.343 176.600 0.095 0.000 1.124 32 K CA 0.121 56.425 56.287 0.028 0.000 1.232 32 K CB 0.047 32.539 32.500 -0.013 0.000 1.767 32 K HN 0.213 nan 8.250 nan 0.000 0.463 33 K N -0.193 120.271 120.400 0.107 0.000 2.097 33 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 33 K C 1.790 178.616 176.600 0.376 0.000 1.049 33 K CA 1.502 57.920 56.287 0.217 0.000 0.933 33 K CB -0.095 32.540 32.500 0.225 0.000 0.717 33 K HN 0.267 nan 8.250 nan 0.000 0.442 34 W N 0.871 122.216 121.300 0.076 0.000 2.525 34 W HA -0.046 4.614 4.660 -0.002 0.000 0.259 34 W C 1.985 178.544 176.519 0.065 0.000 1.253 34 W CA 1.499 58.895 57.345 0.085 0.000 1.262 34 W CB -0.683 28.826 29.460 0.082 0.000 1.122 34 W HN 0.281 nan 8.180 nan 0.000 0.607 35 T N -3.545 111.170 114.554 0.268 0.000 3.023 35 T HA 0.551 4.901 4.350 -0.000 0.000 0.253 35 T C 0.887 175.675 174.700 0.147 0.000 1.038 35 T CA 0.178 62.379 62.100 0.169 0.000 0.962 35 T CB -0.241 68.703 68.868 0.126 0.000 1.018 35 T HN -0.058 nan 8.240 nan 0.000 0.521 36 A N 3.727 126.648 122.820 0.168 0.000 2.462 36 A HA 0.560 4.880 4.320 -0.000 0.000 0.243 36 A C -2.246 175.446 177.584 0.180 0.000 1.076 36 A CA -1.462 50.668 52.037 0.155 0.000 0.773 36 A CB -0.037 19.059 19.000 0.160 0.000 1.010 36 A HN 0.307 nan 8.150 nan 0.000 0.493 37 P HA 0.336 nan 4.420 nan 0.000 0.275 37 P C -1.030 176.429 177.300 0.265 0.000 1.228 37 P CA 0.239 63.447 63.100 0.180 0.000 0.786 37 P CB 0.531 32.299 31.700 0.114 0.000 0.927 38 F N 0.836 120.872 119.950 0.142 0.000 2.569 38 F HA 0.313 4.842 4.527 0.003 0.000 0.312 38 F C 0.101 176.016 175.800 0.193 0.000 1.109 38 F CA -1.215 56.880 58.000 0.158 0.000 0.919 38 F CB 2.003 41.121 39.000 0.197 0.000 1.211 38 F HN 0.161 nan 8.300 nan 0.000 0.446 39 E N 7.277 127.368 120.200 -0.181 0.000 2.366 39 E HA 0.204 4.554 4.350 -0.000 0.000 0.266 39 E C -2.358 174.450 176.600 0.346 0.000 1.015 39 E CA -1.704 54.709 56.400 0.022 0.000 0.906 39 E CB 0.472 30.099 29.700 -0.120 0.000 0.979 39 E HN 0.167 nan 8.360 nan 0.000 0.443 40 P HA 0.144 nan 4.420 nan 0.000 0.272 40 P C -0.822 176.793 177.300 0.526 0.000 1.230 40 P CA -0.003 63.373 63.100 0.459 0.000 0.788 40 P CB 0.237 32.106 31.700 0.282 0.000 0.949 41 F N -2.787 117.367 119.950 0.341 0.000 2.719 41 F HA 0.404 4.931 4.527 0.001 0.000 0.309 41 F C -0.882 175.093 175.800 0.292 0.000 1.138 41 F CA -1.442 56.723 58.000 0.275 0.000 0.943 41 F CB 1.255 40.383 39.000 0.214 0.000 1.304 41 F HN 0.223 nan 8.300 nan 0.000 0.445 42 Q N 2.783 122.767 119.800 0.306 0.000 2.296 42 Q HA 0.278 4.618 4.340 -0.000 0.000 0.263 42 Q C -0.164 175.833 176.000 -0.005 0.000 1.026 42 Q CA -0.265 55.488 55.803 -0.083 0.000 0.912 42 Q CB 1.380 30.077 28.738 -0.067 0.000 1.198 42 Q HN 1.001 nan 8.270 nan 0.000 0.407 43 L N 5.288 126.344 121.223 -0.279 0.000 2.121 43 L HA 0.378 4.718 4.340 -0.000 0.000 0.200 43 L C 0.190 176.953 176.870 -0.178 0.000 1.077 43 L CA 0.638 55.334 54.840 -0.240 0.000 0.766 43 L CB 0.523 42.280 42.059 -0.502 0.000 0.931 43 L HN 0.738 nan 8.230 nan 0.000 0.452 44 I N -1.014 119.422 120.570 -0.223 0.000 2.680 44 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 44 I C -0.189 175.834 176.117 -0.156 0.000 1.244 44 I CA -0.519 60.706 61.300 -0.126 0.000 1.042 44 I CB 1.192 39.141 38.000 -0.084 0.000 1.277 44 I HN 0.321 nan 8.210 nan 0.000 0.423 45 D N 4.276 124.615 120.400 -0.102 0.000 3.899 45 D HA -0.327 4.313 4.640 -0.000 0.000 0.146 45 D C 0.455 176.683 176.300 -0.120 0.000 0.820 45 D CA 2.356 56.314 54.000 -0.070 0.000 1.056 45 D CB -0.406 40.373 40.800 -0.034 0.000 0.474 45 D HN 0.830 nan 8.370 nan 0.000 0.457 46 N N 1.200 119.874 118.700 -0.043 0.000 2.276 46 N HA 0.125 4.865 4.740 -0.000 0.000 0.212 46 N C 0.114 175.661 175.510 0.062 0.000 1.127 46 N CA 0.067 53.163 53.050 0.078 0.000 0.834 46 N CB -0.347 38.219 38.487 0.131 0.000 1.014 46 N HN 0.500 nan 8.380 nan 0.000 0.491 47 I N 1.121 121.598 120.570 -0.154 0.000 2.339 47 I HA 0.292 4.461 4.170 -0.000 0.000 0.290 47 I C -0.866 175.095 176.117 -0.259 0.000 0.994 47 I CA -0.901 60.361 61.300 -0.063 0.000 1.191 47 I CB 0.657 38.617 38.000 -0.065 0.000 1.343 47 I HN -0.104 nan 8.210 nan 0.000 0.458 48 Y N 4.991 125.312 120.300 0.036 0.000 2.409 48 Y HA 0.345 4.895 4.550 -0.001 0.000 0.343 48 Y C -0.490 175.390 175.900 -0.033 0.000 0.973 48 Y CA -0.833 57.268 58.100 0.001 0.000 1.064 48 Y CB 1.714 40.245 38.460 0.119 0.000 1.207 48 Y HN 0.402 nan 8.280 nan 0.000 0.452 49 Y N 3.424 123.548 120.300 -0.293 0.000 2.365 49 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 49 Y C 0.465 176.259 175.900 -0.176 0.000 1.016 49 Y CA -0.490 57.374 58.100 -0.395 0.000 1.196 49 Y CB 0.896 38.857 38.460 -0.831 0.000 1.167 49 Y HN 0.454 nan 8.280 nan 0.000 0.509 50 V N 3.246 122.919 119.914 -0.403 0.000 3.111 50 V HA 0.560 4.680 4.120 -0.000 0.000 0.343 50 V C 0.723 176.662 176.094 -0.258 0.000 1.417 50 V CA 0.276 62.485 62.300 -0.151 0.000 1.142 50 V CB -0.280 31.495 31.823 -0.079 0.000 1.114 50 V HN 0.857 nan 8.190 nan 0.000 0.520 51 G N 1.446 109.852 108.800 -0.657 0.000 2.494 51 G HA2 0.540 4.500 3.960 -0.000 0.000 0.270 51 G HA3 0.540 4.500 3.960 -0.000 0.000 0.270 51 G C 0.212 175.149 174.900 0.062 0.000 1.423 51 G CA 0.453 45.292 45.100 -0.434 0.000 1.055 51 G HN 0.693 nan 8.290 nan 0.000 0.536 52 T N -3.493 111.116 114.554 0.091 0.000 2.876 52 T HA 0.322 4.671 4.350 -0.000 0.000 0.277 52 T C 0.862 175.716 174.700 0.257 0.000 0.997 52 T CA 0.299 62.523 62.100 0.206 0.000 0.966 52 T CB 1.463 70.412 68.868 0.134 0.000 1.312 52 T HN 0.281 nan 8.240 nan 0.000 0.598 53 D N -0.526 120.033 120.400 0.265 0.000 2.263 53 D HA 0.079 4.719 4.640 -0.000 0.000 0.208 53 D C 1.773 178.152 176.300 0.132 0.000 0.971 53 D CA 1.497 55.622 54.000 0.209 0.000 0.867 53 D CB -0.616 40.347 40.800 0.270 0.000 0.929 53 D HN 0.741 nan 8.370 nan 0.000 0.492 54 G N -1.116 107.785 108.800 0.169 0.000 2.945 54 G HA2 0.275 4.235 3.960 -0.000 0.000 0.225 54 G HA3 0.275 4.235 3.960 -0.000 0.000 0.225 54 G C 0.357 175.181 174.900 -0.127 0.000 1.046 54 G CA -0.255 44.939 45.100 0.158 0.000 0.842 54 G HN 0.205 nan 8.290 nan 0.000 0.543 55 I N 1.460 121.947 120.570 -0.138 0.000 2.499 55 I HA 0.547 4.717 4.170 -0.000 0.000 0.288 55 I C -0.262 175.723 176.117 -0.219 0.000 1.048 55 I CA -1.065 60.049 61.300 -0.309 0.000 1.062 55 I CB 2.346 40.105 38.000 -0.401 0.000 1.238 55 I HN 0.016 nan 8.210 nan 0.000 0.426 56 A N 6.717 129.397 122.820 -0.233 0.000 2.289 56 A HA 0.776 5.096 4.320 -0.000 0.000 0.298 56 A C -0.545 176.661 177.584 -0.630 0.000 1.208 56 A CA -0.312 51.474 52.037 -0.418 0.000 0.845 56 A CB 0.661 19.655 19.000 -0.010 0.000 1.125 56 A HN 0.463 nan 8.150 nan 0.000 0.517 57 V N 2.728 122.023 119.914 -1.032 0.000 2.789 57 V HA 0.560 4.679 4.120 -0.000 0.000 0.311 57 V C -1.244 174.279 176.094 -0.951 0.000 1.073 57 V CA -0.468 61.408 62.300 -0.707 0.000 0.921 57 V CB 1.614 33.187 31.823 -0.418 0.000 1.009 57 V HN 0.830 nan 8.190 nan 0.000 0.426 58 Y N 1.462 121.617 120.300 -0.243 0.000 2.512 58 Y HA 0.732 5.282 4.550 0.000 0.000 0.348 58 Y C -0.250 175.536 175.900 -0.190 0.000 0.990 58 Y CA -1.151 56.841 58.100 -0.179 0.000 1.033 58 Y CB 2.186 40.622 38.460 -0.040 0.000 1.259 58 Y HN 0.332 nan 8.280 nan 0.000 0.461 59 V N 4.207 124.125 119.914 0.007 0.000 2.435 59 V HA 0.434 4.554 4.120 -0.000 0.000 0.290 59 V C -0.384 175.673 176.094 -0.062 0.000 1.030 59 V CA -0.742 61.463 62.300 -0.158 0.000 0.881 59 V CB 1.503 33.078 31.823 -0.414 0.000 0.983 59 V HN 0.565 nan 8.190 nan 0.000 0.445 60 I N 4.875 125.356 120.570 -0.149 0.000 2.355 60 I HA 0.400 4.570 4.170 -0.000 0.000 0.288 60 I C 0.126 176.165 176.117 -0.130 0.000 0.999 60 I CA -0.410 60.849 61.300 -0.068 0.000 1.163 60 I CB 1.323 39.257 38.000 -0.109 0.000 1.316 60 I HN 0.498 nan 8.210 nan 0.000 0.454 61 K N 5.893 126.273 120.400 -0.033 0.000 2.312 61 K HA 0.367 4.687 4.320 -0.000 0.000 0.287 61 K C -0.047 176.555 176.600 0.004 0.000 1.062 61 K CA -0.191 56.063 56.287 -0.056 0.000 0.934 61 K CB 0.835 33.401 32.500 0.109 0.000 1.027 61 K HN 0.749 nan 8.250 nan 0.000 0.478 62 T N -0.253 114.280 114.554 -0.034 0.000 2.940 62 T HA 0.158 4.508 4.350 -0.000 0.000 0.288 62 T C 1.142 175.839 174.700 -0.004 0.000 1.045 62 T CA -0.378 61.710 62.100 -0.019 0.000 1.018 62 T CB 1.434 70.273 68.868 -0.048 0.000 1.151 62 T HN 0.500 nan 8.240 nan 0.000 0.529 63 S N 0.000 115.700 115.700 -0.001 0.000 2.507 63 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 63 S C 0.981 175.576 174.600 -0.008 0.000 0.988 63 S CA 0.336 58.538 58.200 0.003 0.000 0.944 63 S CB -0.360 62.842 63.200 0.003 0.000 0.762 63 S HN 0.692 nan 8.310 nan 0.000 0.526 64 Q N 0.779 120.566 119.800 -0.022 0.000 2.115 64 Q HA 0.463 4.803 4.340 -0.000 0.000 0.249 64 Q C 0.651 176.625 176.000 -0.043 0.000 0.830 64 Q CA 0.394 56.179 55.803 -0.030 0.000 1.104 64 Q CB 0.813 29.531 28.738 -0.033 0.000 1.207 64 Q HN 0.636 nan 8.270 nan 0.000 0.464 65 G N 0.329 109.101 108.800 -0.045 0.000 2.331 65 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.479 65 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.479 65 G C -1.519 173.318 174.900 -0.105 0.000 1.262 65 G CA -1.086 43.974 45.100 -0.066 0.000 1.029 65 G HN 0.077 nan 8.290 nan 0.000 0.487 66 L N 0.051 121.187 121.223 -0.144 0.000 2.325 66 L HA 0.699 5.039 4.340 -0.000 0.000 0.278 66 L C 0.237 176.980 176.870 -0.212 0.000 1.023 66 L CA -0.942 53.767 54.840 -0.217 0.000 0.811 66 L CB 1.770 43.652 42.059 -0.294 0.000 1.249 66 L HN 0.468 nan 8.230 nan 0.000 0.431 67 I N 3.229 123.657 120.570 -0.236 0.000 2.336 67 I HA 0.259 4.429 4.170 -0.000 0.000 0.292 67 I C -0.573 175.377 176.117 -0.278 0.000 0.991 67 I CA -0.603 60.538 61.300 -0.265 0.000 1.227 67 I CB 1.899 39.722 38.000 -0.296 0.000 1.366 67 I HN 0.333 nan 8.210 nan 0.000 0.466 68 L N 7.740 128.802 121.223 -0.269 0.000 2.264 68 L HA 0.466 4.806 4.340 -0.000 0.000 0.289 68 L C -0.393 176.319 176.870 -0.264 0.000 1.044 68 L CA -0.362 54.340 54.840 -0.230 0.000 0.807 68 L CB 1.222 43.178 42.059 -0.173 0.000 1.192 68 L HN 0.588 nan 8.230 nan 0.000 0.425 69 M N 5.392 124.847 119.600 -0.241 0.000 2.069 69 M HA 0.433 4.913 4.480 -0.000 0.000 0.349 69 M C -0.857 175.395 176.300 -0.079 0.000 1.194 69 M CA 0.345 55.483 55.300 -0.270 0.000 1.081 69 M CB -0.560 31.777 32.600 -0.438 0.000 1.500 69 M HN 0.763 nan 8.290 nan 0.000 0.438 70 D N 1.027 121.436 120.400 0.015 0.000 10.579 70 D HA -0.156 4.484 4.640 -0.000 0.000 0.361 70 D C -0.410 175.949 176.300 0.099 0.000 3.052 70 D CA 1.372 55.453 54.000 0.136 0.000 2.480 70 D CB -0.413 40.381 40.800 -0.010 0.000 1.162 70 D HN 0.811 nan 8.370 nan 0.000 0.997 71 T N -3.486 111.014 114.554 -0.090 0.000 2.573 71 T HA 0.898 5.248 4.350 -0.000 0.000 0.259 71 T C 0.024 174.578 174.700 -0.243 0.000 0.886 71 T CA 0.162 62.167 62.100 -0.158 0.000 1.110 71 T CB 1.481 70.261 68.868 -0.147 0.000 1.421 71 T HN 0.931 nan 8.240 nan 0.000 0.523 72 A N -0.202 122.482 122.820 -0.227 0.000 3.458 72 A HA 0.788 5.108 4.320 -0.000 0.000 0.205 72 A C -0.062 177.403 177.584 -0.198 0.000 1.060 72 A CA -0.978 50.922 52.037 -0.228 0.000 0.829 72 A CB 0.217 19.129 19.000 -0.146 0.000 1.419 72 A HN 0.748 nan 8.150 nan 0.000 0.644 73 M N 0.547 120.090 119.600 -0.096 0.000 2.250 73 M HA 0.117 4.597 4.480 -0.000 0.000 0.325 73 M C -1.633 174.652 176.300 -0.025 0.000 1.084 73 M CA -1.655 53.630 55.300 -0.026 0.000 1.161 73 M CB -0.574 32.068 32.600 0.071 0.000 1.481 73 M HN 0.274 nan 8.290 nan 0.000 0.449 74 P HA -0.215 nan 4.420 nan 0.000 0.217 74 P C 1.228 178.543 177.300 0.026 0.000 1.151 74 P CA 1.450 64.563 63.100 0.022 0.000 0.849 74 P CB -0.068 31.671 31.700 0.065 0.000 0.787 75 Q N -1.388 118.433 119.800 0.035 0.000 2.472 75 Q HA 0.068 4.408 4.340 -0.000 0.000 0.208 75 Q C 1.066 177.084 176.000 0.030 0.000 0.958 75 Q CA 1.196 57.020 55.803 0.035 0.000 0.932 75 Q CB -0.685 28.078 28.738 0.042 0.000 1.007 75 Q HN 0.152 nan 8.270 nan 0.000 0.508 76 S N 0.562 116.275 115.700 0.021 0.000 2.557 76 S HA 0.084 4.554 4.470 -0.000 0.000 0.223 76 S C 1.299 175.901 174.600 0.004 0.000 0.969 76 S CA 0.107 58.318 58.200 0.018 0.000 0.927 76 S CB 0.410 63.621 63.200 0.019 0.000 0.806 76 S HN 0.415 nan 8.310 nan 0.000 0.489 77 T N 1.741 116.295 114.554 0.001 0.000 2.746 77 T HA -0.089 4.261 4.350 -0.000 0.000 0.267 77 T C 2.157 176.860 174.700 0.005 0.000 1.039 77 T CA 1.542 63.640 62.100 -0.003 0.000 1.142 77 T CB -0.627 68.244 68.868 0.006 0.000 0.866 77 T HN 0.540 nan 8.240 nan 0.000 0.444 78 G N 1.071 109.879 108.800 0.013 0.000 2.418 78 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 78 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 78 G C 1.550 176.461 174.900 0.019 0.000 1.158 78 G CA 0.852 45.962 45.100 0.016 0.000 0.771 78 G HN 0.436 nan 8.290 nan 0.000 0.545 79 M N 0.175 119.788 119.600 0.022 0.000 2.117 79 M HA -0.034 4.446 4.480 -0.000 0.000 0.262 79 M C 2.294 178.609 176.300 0.023 0.000 1.065 79 M CA 1.330 56.648 55.300 0.030 0.000 1.114 79 M CB -0.138 32.486 32.600 0.040 0.000 1.361 79 M HN 0.111 nan 8.290 nan 0.000 0.408 80 I N 0.576 121.149 120.570 0.004 0.000 2.226 80 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 80 I C 2.144 178.257 176.117 -0.005 0.000 1.100 80 I CA 1.552 62.843 61.300 -0.016 0.000 1.374 80 I CB -1.442 36.530 38.000 -0.046 0.000 1.057 80 I HN 0.355 nan 8.210 nan 0.000 0.413 81 K N 0.592 120.993 120.400 0.001 0.000 2.057 81 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 81 K C 1.708 178.320 176.600 0.019 0.000 1.049 81 K CA 1.465 57.756 56.287 0.007 0.000 0.931 81 K CB -0.154 32.350 32.500 0.007 0.000 0.714 81 K HN 0.282 nan 8.250 nan 0.000 0.440 82 D N 0.761 121.176 120.400 0.024 0.000 2.123 82 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 82 D C 1.625 177.951 176.300 0.043 0.000 0.992 82 D CA 1.034 55.052 54.000 0.031 0.000 0.833 82 D CB -0.296 40.524 40.800 0.033 0.000 0.954 82 D HN 0.141 nan 8.370 nan 0.000 0.455 83 N N 0.462 119.192 118.700 0.050 0.000 2.188 83 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 83 N C 2.098 177.658 175.510 0.084 0.000 1.018 83 N CA 0.300 53.394 53.050 0.074 0.000 0.858 83 N CB -0.230 38.303 38.487 0.078 0.000 0.989 83 N HN 0.280 nan 8.380 nan 0.000 0.426 84 I N 1.122 121.732 120.570 0.067 0.000 2.208 84 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 84 I C 2.251 178.444 176.117 0.126 0.000 1.097 84 I CA 1.215 62.579 61.300 0.106 0.000 1.363 84 I CB -0.290 37.737 38.000 0.045 0.000 1.051 84 I HN 0.074 nan 8.210 nan 0.000 0.413 85 A N 0.551 123.412 122.820 0.067 0.000 1.930 85 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 85 A C 2.279 179.869 177.584 0.010 0.000 1.175 85 A CA 1.437 53.496 52.037 0.035 0.000 0.627 85 A CB -0.430 18.584 19.000 0.023 0.000 0.815 85 A HN 0.320 nan 8.150 nan 0.000 0.443 86 K N -0.404 120.014 120.400 0.030 0.000 2.152 86 K HA -0.052 4.268 4.320 -0.000 0.000 0.206 86 K C 1.287 177.885 176.600 -0.004 0.000 1.048 86 K CA 1.201 57.502 56.287 0.024 0.000 0.933 86 K CB -0.312 32.221 32.500 0.056 0.000 0.721 86 K HN 0.483 nan 8.250 nan 0.000 0.447 87 L N -0.515 120.697 121.223 -0.018 0.000 2.591 87 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 87 L C 1.124 177.740 176.870 -0.423 0.000 1.133 87 L CA 0.334 55.088 54.840 -0.143 0.000 0.880 87 L CB 0.078 42.106 42.059 -0.050 0.000 1.033 87 L HN 0.448 nan 8.230 nan 0.000 0.450 88 G N -0.533 108.098 108.800 -0.282 0.000 2.175 88 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.244 88 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.244 88 G C 0.101 174.806 174.900 -0.324 0.000 0.982 88 G CA -0.429 44.490 45.100 -0.302 0.000 0.641 88 G HN 0.135 nan 8.290 nan 0.000 0.527 89 F N 1.055 120.941 119.950 -0.107 0.000 2.382 89 F HA 0.609 5.136 4.527 -0.000 0.000 0.331 89 F C 1.014 176.766 175.800 -0.079 0.000 1.121 89 F CA -0.548 57.381 58.000 -0.117 0.000 1.183 89 F CB 0.867 39.769 39.000 -0.163 0.000 1.207 89 F HN -0.228 nan 8.300 nan 0.000 0.555 90 K N 1.656 122.150 120.400 0.157 0.000 2.235 90 K HA 0.303 4.623 4.320 -0.000 0.000 0.266 90 K C 0.662 177.281 176.600 0.031 0.000 0.980 90 K CA -0.355 55.970 56.287 0.063 0.000 0.849 90 K CB 2.059 34.579 32.500 0.034 0.000 1.098 90 K HN 0.417 nan 8.250 nan 0.000 0.445 91 V N 2.289 122.211 119.914 0.013 0.000 2.380 91 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 91 V C 2.211 178.289 176.094 -0.027 0.000 1.063 91 V CA 2.462 64.752 62.300 -0.015 0.000 1.055 91 V CB -0.629 31.188 31.823 -0.010 0.000 0.657 91 V HN 0.903 nan 8.190 nan 0.000 0.455 92 A N -0.386 122.425 122.820 -0.016 0.000 2.076 92 A HA -0.248 4.072 4.320 -0.000 0.000 0.220 92 A C 1.801 179.366 177.584 -0.031 0.000 1.160 92 A CA 1.938 53.962 52.037 -0.021 0.000 0.653 92 A CB -0.475 18.517 19.000 -0.013 0.000 0.801 92 A HN 0.564 nan 8.150 nan 0.000 0.455 93 D N -0.527 119.855 120.400 -0.032 0.000 2.340 93 D HA 0.133 4.773 4.640 -0.000 0.000 0.220 93 D C 0.291 176.544 176.300 -0.077 0.000 1.039 93 D CA 0.098 54.073 54.000 -0.042 0.000 0.866 93 D CB -0.103 40.685 40.800 -0.021 0.000 0.913 93 D HN 0.472 nan 8.370 nan 0.000 0.523 94 I N 1.625 122.140 120.570 -0.090 0.000 2.587 94 I HA -0.044 4.126 4.170 -0.000 0.000 0.284 94 I C 1.565 177.615 176.117 -0.113 0.000 1.134 94 I CA 0.173 61.400 61.300 -0.121 0.000 1.410 94 I CB 0.812 38.738 38.000 -0.123 0.000 1.392 94 I HN -0.315 nan 8.210 nan 0.000 0.545 95 K N 6.313 126.636 120.400 -0.128 0.000 2.350 95 K HA 0.391 4.711 4.320 -0.000 0.000 0.196 95 K C 0.034 176.548 176.600 -0.144 0.000 1.084 95 K CA 0.593 56.809 56.287 -0.118 0.000 0.967 95 K CB 0.617 33.053 32.500 -0.105 0.000 0.950 95 K HN 0.457 nan 8.250 nan 0.000 0.512 96 L N 1.413 122.527 121.223 -0.182 0.000 2.401 96 L HA 0.518 4.858 4.340 -0.000 0.000 0.266 96 L C -0.777 175.927 176.870 -0.277 0.000 0.991 96 L CA -0.768 53.936 54.840 -0.226 0.000 0.818 96 L CB 2.376 44.287 42.059 -0.246 0.000 1.321 96 L HN -0.151 nan 8.230 nan 0.000 0.413 97 I N 3.386 123.761 120.570 -0.326 0.000 2.389 97 I HA 0.377 4.547 4.170 -0.000 0.000 0.288 97 I C -0.918 174.905 176.117 -0.489 0.000 0.999 97 I CA -0.558 60.496 61.300 -0.410 0.000 1.129 97 I CB 1.826 39.527 38.000 -0.500 0.000 1.288 97 I HN 0.252 nan 8.210 nan 0.000 0.444 98 L N 5.922 126.845 121.223 -0.500 0.000 2.331 98 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 98 L C -0.180 176.512 176.870 -0.296 0.000 1.022 98 L CA -0.325 54.191 54.840 -0.540 0.000 0.812 98 L CB 1.388 42.847 42.059 -1.000 0.000 1.257 98 L HN 0.485 nan 8.230 nan 0.000 0.435 99 N N -1.051 117.619 118.700 -0.050 0.000 2.321 99 N HA 0.383 5.123 4.740 -0.000 0.000 0.299 99 N C 0.644 176.329 175.510 0.291 0.000 1.048 99 N CA 0.057 53.212 53.050 0.175 0.000 0.836 99 N CB 1.594 40.229 38.487 0.246 0.000 1.269 99 N HN 0.718 nan 8.380 nan 0.000 0.486 100 T N -0.703 113.939 114.554 0.146 0.000 2.735 100 T HA -0.004 4.346 4.350 -0.000 0.000 0.256 100 T C 0.580 175.307 174.700 0.046 0.000 1.042 100 T CA 0.964 63.131 62.100 0.112 0.000 1.147 100 T CB -0.551 68.318 68.868 0.002 0.000 0.865 100 T HN 0.737 nan 8.240 nan 0.000 0.421 101 H N -0.994 118.005 119.070 -0.118 0.000 3.042 101 H HA 0.633 5.189 4.556 -0.000 0.000 0.346 101 H C -1.515 173.708 175.328 -0.174 0.000 1.294 101 H CA -0.800 55.147 56.048 -0.169 0.000 1.141 101 H CB 1.382 31.013 29.762 -0.219 0.000 1.872 101 H HN 0.260 nan 8.280 nan 0.000 0.541 102 A N 2.683 125.409 122.820 -0.157 0.000 3.215 102 A HA 0.251 4.571 4.320 -0.000 0.000 0.269 102 A C -0.654 176.850 177.584 -0.132 0.000 1.517 102 A CA -0.344 51.584 52.037 -0.181 0.000 1.221 102 A CB -1.308 17.663 19.000 -0.049 0.000 1.160 102 A HN 0.694 nan 8.150 nan 0.000 0.620 103 H N -0.297 118.727 119.070 -0.077 0.000 2.573 103 H HA 0.350 4.905 4.556 -0.000 0.000 0.351 103 H C 1.429 176.609 175.328 -0.246 0.000 1.163 103 H CA -0.751 55.323 56.048 0.043 0.000 1.205 103 H CB 1.779 31.788 29.762 0.413 0.000 1.605 103 H HN 0.393 nan 8.280 nan 0.000 0.525 104 L N 0.004 121.264 121.223 0.061 0.000 2.187 104 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 104 L C 1.301 178.060 176.870 -0.186 0.000 1.100 104 L CA 1.534 56.312 54.840 -0.104 0.000 0.765 104 L CB -0.233 41.971 42.059 0.242 0.000 0.904 104 L HN 0.651 nan 8.230 nan 0.000 0.437 105 D N -1.453 118.852 120.400 -0.158 0.000 2.363 105 D HA -0.186 4.454 4.640 -0.000 0.000 0.220 105 D C 1.300 177.077 176.300 -0.872 0.000 0.994 105 D CA 0.953 54.724 54.000 -0.383 0.000 0.890 105 D CB -0.438 40.226 40.800 -0.226 0.000 0.906 105 D HN 0.629 nan 8.370 nan 0.000 0.530 106 H N -0.475 118.366 119.070 -0.381 0.000 3.241 106 H HA 0.129 4.685 4.556 -0.000 0.000 0.260 106 H C 1.246 176.055 175.328 -0.865 0.000 1.084 106 H CA 1.076 56.798 56.048 -0.543 0.000 1.203 106 H CB 0.787 30.204 29.762 -0.574 0.000 1.524 106 H HN 0.310 nan 8.280 nan 0.000 0.521 107 T N -2.456 111.532 114.554 -0.943 0.000 3.044 107 T HA 0.157 4.507 4.350 -0.000 0.000 0.260 107 T C 2.057 176.189 174.700 -0.948 0.000 1.019 107 T CA 0.474 61.660 62.100 -1.523 0.000 0.921 107 T CB 0.125 68.086 68.868 -1.511 0.000 1.053 107 T HN 0.191 nan 8.240 nan 0.000 0.533 108 G N 1.411 109.879 108.800 -0.554 0.000 2.470 108 G HA2 0.145 4.105 3.960 -0.000 0.000 0.220 108 G HA3 0.145 4.105 3.960 -0.000 0.000 0.220 108 G C 1.330 176.161 174.900 -0.114 0.000 1.121 108 G CA 0.497 45.468 45.100 -0.215 0.000 0.766 108 G HN 0.643 nan 8.290 nan 0.000 0.553 109 G N -0.767 107.934 108.800 -0.165 0.000 3.159 109 G HA2 0.272 4.232 3.960 -0.000 0.000 0.232 109 G HA3 0.272 4.232 3.960 -0.000 0.000 0.232 109 G C 1.119 176.102 174.900 0.138 0.000 1.116 109 G CA -0.251 44.842 45.100 -0.011 0.000 0.767 109 G HN 0.168 nan 8.290 nan 0.000 0.547 110 F N 2.381 122.308 119.950 -0.039 0.000 2.075 110 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 110 F C 2.890 178.687 175.800 -0.006 0.000 1.113 110 F CA 0.569 58.547 58.000 -0.037 0.000 1.218 110 F CB -1.048 37.927 39.000 -0.041 0.000 0.984 110 F HN 0.254 nan 8.300 nan 0.000 0.472 111 A N -0.427 122.537 122.820 0.239 0.000 1.908 111 A HA -0.246 4.073 4.320 -0.000 0.000 0.218 111 A C 2.240 179.877 177.584 0.089 0.000 1.181 111 A CA 1.900 54.022 52.037 0.141 0.000 0.627 111 A CB -0.934 18.147 19.000 0.135 0.000 0.818 111 A HN 0.456 nan 8.150 nan 0.000 0.445 112 E N -0.427 119.825 120.200 0.086 0.000 2.028 112 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 112 E C 1.853 178.477 176.600 0.039 0.000 0.988 112 E CA 1.293 57.725 56.400 0.054 0.000 0.799 112 E CB -0.138 29.590 29.700 0.047 0.000 0.755 112 E HN 0.466 nan 8.360 nan 0.000 0.447 113 I N 1.549 122.148 120.570 0.049 0.000 2.226 113 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 113 I C 2.493 178.606 176.117 -0.006 0.000 1.100 113 I CA 1.329 62.641 61.300 0.019 0.000 1.374 113 I CB -1.103 36.912 38.000 0.025 0.000 1.057 113 I HN 0.196 nan 8.210 nan 0.000 0.413 114 K N 1.380 121.778 120.400 -0.005 0.000 2.063 114 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 114 K C 2.232 178.819 176.600 -0.021 0.000 1.048 114 K CA 1.738 58.004 56.287 -0.035 0.000 0.928 114 K CB -0.022 32.453 32.500 -0.041 0.000 0.713 114 K HN 0.119 nan 8.250 nan 0.000 0.442 115 K N 0.782 121.181 120.400 -0.001 0.000 2.097 115 K HA -0.190 4.130 4.320 -0.000 0.000 0.205 115 K C 2.032 178.628 176.600 -0.006 0.000 1.050 115 K CA 1.681 57.968 56.287 -0.001 0.000 0.938 115 K CB -0.002 32.504 32.500 0.011 0.000 0.718 115 K HN 0.233 nan 8.250 nan 0.000 0.442 116 E N -0.376 119.821 120.200 -0.004 0.000 2.150 116 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 116 E C 1.382 177.973 176.600 -0.016 0.000 0.985 116 E CA 1.710 58.106 56.400 -0.007 0.000 0.814 116 E CB 0.152 29.851 29.700 -0.003 0.000 0.752 116 E HN 0.506 nan 8.360 nan 0.000 0.466 117 T N -4.453 110.086 114.554 -0.025 0.000 2.990 117 T HA 0.278 4.628 4.350 -0.000 0.000 0.249 117 T C 1.504 176.180 174.700 -0.041 0.000 1.039 117 T CA 0.544 62.623 62.100 -0.036 0.000 1.036 117 T CB 0.632 69.470 68.868 -0.050 0.000 0.994 117 T HN 0.283 nan 8.240 nan 0.000 0.489 118 G N 1.865 110.640 108.800 -0.040 0.000 2.155 118 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.257 118 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.257 118 G C 0.387 175.251 174.900 -0.060 0.000 0.983 118 G CA 0.122 45.196 45.100 -0.044 0.000 0.676 118 G HN 1.195 nan 8.290 nan 0.000 0.528 119 A N -0.695 122.079 122.820 -0.076 0.000 2.429 119 A HA 0.589 4.909 4.320 -0.000 0.000 0.242 119 A C 0.609 178.124 177.584 -0.114 0.000 1.088 119 A CA 0.547 52.522 52.037 -0.104 0.000 0.784 119 A CB 0.283 19.206 19.000 -0.129 0.000 1.038 119 A HN 0.592 nan 8.150 nan 0.000 0.501 120 Q N -0.567 119.154 119.800 -0.132 0.000 2.256 120 Q HA 0.490 4.830 4.340 -0.000 0.000 0.257 120 Q C -1.065 174.819 176.000 -0.194 0.000 0.936 120 Q CA -0.704 55.017 55.803 -0.136 0.000 0.903 120 Q CB 1.894 30.563 28.738 -0.114 0.000 1.263 120 Q HN 0.594 nan 8.270 nan 0.000 0.440 121 L N 3.068 124.171 121.223 -0.200 0.000 2.275 121 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 121 L C -1.322 175.427 176.870 -0.202 0.000 1.046 121 L CA -0.337 54.334 54.840 -0.282 0.000 0.805 121 L CB 1.396 43.267 42.059 -0.314 0.000 1.193 121 L HN 0.368 nan 8.230 nan 0.000 0.426 122 V N 5.136 124.918 119.914 -0.219 0.000 2.487 122 V HA 0.958 5.077 4.120 -0.000 0.000 0.298 122 V C -0.055 176.041 176.094 0.003 0.000 1.028 122 V CA -0.062 62.180 62.300 -0.097 0.000 0.860 122 V CB 0.929 32.673 31.823 -0.131 0.000 0.991 122 V HN 1.058 nan 8.190 nan 0.000 0.427 123 A N 3.114 125.983 122.820 0.081 0.000 2.606 123 A HA 0.857 5.177 4.320 -0.000 0.000 0.293 123 A C 0.061 177.685 177.584 0.067 0.000 1.082 123 A CA -0.176 51.932 52.037 0.118 0.000 0.685 123 A CB 1.386 20.415 19.000 0.050 0.000 1.284 123 A HN 1.258 nan 8.150 nan 0.000 0.408 124 G N 0.278 109.086 108.800 0.015 0.000 2.305 124 G HA2 0.338 4.298 3.960 -0.000 0.000 0.243 124 G HA3 0.338 4.298 3.960 -0.000 0.000 0.243 124 G C 0.742 175.608 174.900 -0.056 0.000 1.288 124 G CA 0.591 45.650 45.100 -0.069 0.000 0.901 124 G HN 1.006 nan 8.290 nan 0.000 0.516 125 E N 2.248 122.411 120.200 -0.062 0.000 2.130 125 E HA -0.233 4.117 4.350 -0.000 0.000 0.196 125 E C 1.927 178.492 176.600 -0.058 0.000 0.998 125 E CA 0.958 57.329 56.400 -0.049 0.000 0.806 125 E CB -0.080 29.593 29.700 -0.046 0.000 0.738 125 E HN 0.597 nan 8.360 nan 0.000 0.459 126 R N 0.240 120.689 120.500 -0.085 0.000 2.276 126 R HA -0.016 4.324 4.340 -0.000 0.000 0.203 126 R C 0.873 177.097 176.300 -0.126 0.000 1.017 126 R CA 0.969 57.005 56.100 -0.108 0.000 1.010 126 R CB 0.114 30.327 30.300 -0.145 0.000 0.900 126 R HN 0.203 nan 8.270 nan 0.000 0.469 127 D N 0.291 120.627 120.400 -0.107 0.000 2.350 127 D HA -0.038 4.602 4.640 -0.000 0.000 0.213 127 D C 1.472 177.742 176.300 -0.050 0.000 1.031 127 D CA 0.485 54.427 54.000 -0.096 0.000 0.861 127 D CB 0.226 40.977 40.800 -0.080 0.000 0.926 127 D HN 0.069 nan 8.370 nan 0.000 0.520 128 K N 0.963 121.344 120.400 -0.031 0.000 2.059 128 K HA -0.159 4.160 4.320 -0.000 0.000 0.212 128 K C -0.942 175.658 176.600 -0.000 0.000 1.050 128 K CA 1.366 57.649 56.287 -0.006 0.000 0.927 128 K CB -0.442 32.056 32.500 -0.005 0.000 0.714 128 K HN 0.088 nan 8.250 nan 0.000 0.447 129 P HA -0.135 nan 4.420 nan 0.000 0.217 129 P C 1.067 178.328 177.300 -0.065 0.000 1.150 129 P CA 0.986 64.112 63.100 0.043 0.000 0.832 129 P CB 0.073 31.835 31.700 0.104 0.000 0.787 130 L N -1.489 119.604 121.223 -0.216 0.000 2.027 130 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 130 L C 2.500 179.253 176.870 -0.195 0.000 1.074 130 L CA 1.705 56.227 54.840 -0.531 0.000 0.745 130 L CB -1.686 40.196 42.059 -0.294 0.000 0.898 130 L HN -0.088 nan 8.230 nan 0.000 0.433 131 L N -0.886 120.371 121.223 0.056 0.000 2.017 131 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 131 L C 2.452 179.405 176.870 0.139 0.000 1.073 131 L CA 1.334 56.327 54.840 0.255 0.000 0.745 131 L CB -0.523 41.652 42.059 0.194 0.000 0.894 131 L HN 0.349 nan 8.230 nan 0.000 0.432 132 E N -0.499 119.729 120.200 0.047 0.000 2.274 132 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 132 E C 2.017 178.628 176.600 0.018 0.000 0.996 132 E CA 0.837 57.261 56.400 0.040 0.000 0.840 132 E CB -0.034 29.691 29.700 0.042 0.000 0.772 132 E HN 0.567 nan 8.360 nan 0.000 0.491 133 G N 0.135 108.927 108.800 -0.014 0.000 2.833 133 G HA2 0.160 4.120 3.960 -0.000 0.000 0.210 133 G HA3 0.160 4.120 3.960 -0.000 0.000 0.210 133 G C 1.068 175.908 174.900 -0.101 0.000 1.139 133 G CA 0.173 45.323 45.100 0.084 0.000 0.771 133 G HN 0.319 nan 8.290 nan 0.000 0.535 134 G N -0.353 108.131 108.800 -0.527 0.000 2.246 134 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.273 134 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.273 134 G C 0.013 174.388 174.900 -0.874 0.000 1.055 134 G CA 0.720 45.055 45.100 -1.275 0.000 0.851 134 G HN 1.335 nan 8.290 nan 0.000 0.500 135 Y N -2.873 117.176 120.300 -0.417 0.000 2.570 135 Y HA 0.764 5.314 4.550 -0.000 0.000 0.345 135 Y C -0.202 175.792 175.900 0.156 0.000 1.014 135 Y CA -3.419 54.638 58.100 -0.072 0.000 1.063 135 Y CB 1.015 39.461 38.460 -0.023 0.000 1.272 135 Y HN 0.204 nan 8.280 nan 0.000 0.477 136 Y N 4.978 125.481 120.300 0.337 0.000 2.336 136 Y HA 0.432 4.982 4.550 -0.000 0.000 0.335 136 Y C -2.313 173.836 175.900 0.415 0.000 1.046 136 Y CA -2.515 55.773 58.100 0.314 0.000 1.198 136 Y CB 1.165 39.741 38.460 0.192 0.000 1.182 136 Y HN 0.456 nan 8.280 nan 0.000 0.502 137 P HA 0.076 nan 4.420 nan 0.000 0.268 137 P C 0.536 178.061 177.300 0.374 0.000 1.204 137 P CA 1.250 64.549 63.100 0.332 0.000 0.768 137 P CB 0.963 32.754 31.700 0.152 0.000 0.842 138 G N 2.238 111.209 108.800 0.284 0.000 2.189 138 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.267 138 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.267 138 G C 0.235 175.258 174.900 0.205 0.000 0.975 138 G CA 0.533 45.766 45.100 0.221 0.000 0.644 138 G HN 0.634 nan 8.290 nan 0.000 0.537 139 D N -0.231 120.329 120.400 0.266 0.000 3.100 139 D HA 0.259 4.899 4.640 -0.000 0.000 0.350 139 D C 1.329 177.740 176.300 0.185 0.000 1.310 139 D CA -0.202 53.909 54.000 0.186 0.000 0.741 139 D CB -0.145 40.740 40.800 0.142 0.000 1.248 139 D HN 0.415 nan 8.370 nan 0.000 0.527 140 E N -0.168 120.101 120.200 0.115 0.000 2.347 140 E HA -0.044 4.306 4.350 -0.000 0.000 0.196 140 E C 1.126 177.751 176.600 0.041 0.000 1.008 140 E CA 0.618 57.051 56.400 0.055 0.000 0.852 140 E CB 0.483 30.061 29.700 -0.203 0.000 0.783 140 E HN 0.245 nan 8.360 nan 0.000 0.505 141 K N 0.713 121.133 120.400 0.033 0.000 2.374 141 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 141 K C 0.552 177.171 176.600 0.033 0.000 1.023 141 K CA -0.184 56.116 56.287 0.021 0.000 1.103 141 K CB 0.207 32.711 32.500 0.006 0.000 0.848 141 K HN -0.089 nan 8.250 nan 0.000 0.528 142 N N 2.326 121.058 118.700 0.052 0.000 2.421 142 N HA -0.058 4.682 4.740 -0.000 0.000 0.260 142 N C 0.583 176.128 175.510 0.057 0.000 1.173 142 N CA 0.343 53.417 53.050 0.041 0.000 0.960 142 N CB 1.057 39.559 38.487 0.025 0.000 1.273 142 N HN 0.013 nan 8.380 nan 0.000 0.497 143 E N 2.140 122.365 120.200 0.041 0.000 2.204 143 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 143 E C 0.469 177.101 176.600 0.054 0.000 0.990 143 E CA 1.228 57.655 56.400 0.045 0.000 0.821 143 E CB 0.158 29.875 29.700 0.030 0.000 0.750 143 E HN 0.515 nan 8.360 nan 0.000 0.477 144 D N -0.583 119.842 120.400 0.043 0.000 2.312 144 D HA -0.072 4.568 4.640 -0.000 0.000 0.211 144 D C 1.006 177.350 176.300 0.073 0.000 0.964 144 D CA 0.636 54.662 54.000 0.044 0.000 0.877 144 D CB 0.285 41.094 40.800 0.015 0.000 0.924 144 D HN 0.314 nan 8.370 nan 0.000 0.515 145 L N 0.085 121.368 121.223 0.099 0.000 2.728 145 L HA 0.282 4.622 4.340 -0.000 0.000 0.238 145 L C 0.924 177.959 176.870 0.276 0.000 1.143 145 L CA -0.357 54.591 54.840 0.179 0.000 0.937 145 L CB 0.420 42.562 42.059 0.139 0.000 1.225 145 L HN -0.191 nan 8.230 nan 0.000 0.507 146 A N 0.963 123.893 122.820 0.183 0.000 2.346 146 A HA 0.582 4.902 4.320 -0.000 0.000 0.252 146 A C -0.460 177.244 177.584 0.200 0.000 1.089 146 A CA 0.016 52.120 52.037 0.111 0.000 0.797 146 A CB 0.204 19.226 19.000 0.037 0.000 1.047 146 A HN 0.260 nan 8.150 nan 0.000 0.494 147 F N -2.311 117.679 119.950 0.066 0.000 2.662 147 F HA 0.710 5.237 4.527 -0.000 0.000 0.312 147 F C -3.216 172.605 175.800 0.035 0.000 1.113 147 F CA -3.012 55.008 58.000 0.033 0.000 0.951 147 F CB 0.496 39.496 39.000 0.000 0.000 1.344 147 F HN 0.227 nan 8.300 nan 0.000 0.462 148 P HA 0.292 nan 4.420 nan 0.000 0.267 148 P C -0.533 176.857 177.300 0.150 0.000 1.209 148 P CA 0.059 63.235 63.100 0.126 0.000 0.763 148 P CB 0.626 32.408 31.700 0.137 0.000 0.816 149 A N 3.424 126.255 122.820 0.018 0.000 2.483 149 A HA 0.407 4.727 4.320 -0.000 0.000 0.238 149 A C -0.092 177.560 177.584 0.114 0.000 1.070 149 A CA 0.046 52.094 52.037 0.019 0.000 0.770 149 A CB 0.205 19.189 19.000 -0.026 0.000 1.008 149 A HN 0.468 nan 8.150 nan 0.000 0.497 150 V N 2.797 122.802 119.914 0.152 0.000 2.851 150 V HA 0.411 4.531 4.120 -0.000 0.000 0.307 150 V C -0.547 175.602 176.094 0.092 0.000 1.129 150 V CA -0.924 61.460 62.300 0.139 0.000 0.932 150 V CB 2.077 34.030 31.823 0.218 0.000 1.024 150 V HN 0.987 nan 8.190 nan 0.000 0.426 151 K N 4.018 124.446 120.400 0.047 0.000 2.298 151 K HA 0.516 4.836 4.320 -0.000 0.000 0.280 151 K C -0.761 175.838 176.600 -0.001 0.000 1.032 151 K CA -0.388 55.912 56.287 0.022 0.000 0.958 151 K CB 1.658 34.163 32.500 0.008 0.000 0.978 151 K HN 0.532 nan 8.250 nan 0.000 0.472 152 V N 3.933 123.845 119.914 -0.003 0.000 2.406 152 V HA -0.016 4.104 4.120 -0.000 0.000 0.272 152 V C 0.807 176.881 176.094 -0.033 0.000 1.043 152 V CA -0.079 62.206 62.300 -0.026 0.000 0.915 152 V CB 1.089 32.906 31.823 -0.011 0.000 0.988 152 V HN 0.812 nan 8.190 nan 0.000 0.466 153 D N 3.544 123.912 120.400 -0.054 0.000 2.183 153 D HA 0.019 4.659 4.640 -0.000 0.000 0.205 153 D C 1.009 177.285 176.300 -0.040 0.000 0.962 153 D CA 0.790 54.761 54.000 -0.049 0.000 0.849 153 D CB 0.685 41.446 40.800 -0.066 0.000 0.978 153 D HN 0.402 nan 8.370 nan 0.000 0.488 154 R N 0.485 120.961 120.500 -0.041 0.000 2.502 154 R HA 0.503 4.843 4.340 -0.000 0.000 0.298 154 R C -1.602 174.695 176.300 -0.005 0.000 1.018 154 R CA -0.394 55.692 56.100 -0.023 0.000 0.899 154 R CB 1.662 31.948 30.300 -0.023 0.000 1.181 154 R HN -0.138 nan 8.270 nan 0.000 0.444 155 A N 4.621 127.438 122.820 -0.005 0.000 2.276 155 A HA 0.468 4.788 4.320 -0.000 0.000 0.300 155 A C -0.007 177.574 177.584 -0.005 0.000 1.235 155 A CA -0.591 51.444 52.037 -0.004 0.000 0.867 155 A CB 0.665 19.657 19.000 -0.014 0.000 1.137 155 A HN 0.553 nan 8.150 nan 0.000 0.527 156 V N 1.059 120.972 119.914 -0.002 0.000 2.834 156 V HA 0.825 4.945 4.120 -0.000 0.000 0.313 156 V C -0.229 175.814 176.094 -0.085 0.000 1.060 156 V CA -0.964 61.319 62.300 -0.027 0.000 0.989 156 V CB 1.499 33.326 31.823 0.007 0.000 1.041 156 V HN 0.959 nan 8.190 nan 0.000 0.459 157 K N 0.899 121.240 120.400 -0.099 0.000 2.346 157 K HA 0.550 4.870 4.320 -0.000 0.000 0.238 157 K C -0.430 176.073 176.600 -0.161 0.000 1.039 157 K CA -0.777 55.439 56.287 -0.118 0.000 0.861 157 K CB 1.658 34.109 32.500 -0.082 0.000 1.278 157 K HN 0.759 nan 8.250 nan 0.000 0.460 158 E N 0.053 120.158 120.200 -0.158 0.000 2.652 158 E HA 0.086 4.436 4.350 -0.000 0.000 0.255 158 E C 0.835 177.323 176.600 -0.186 0.000 0.952 158 E CA 2.121 58.410 56.400 -0.186 0.000 0.947 158 E CB -0.553 29.075 29.700 -0.119 0.000 0.912 158 E HN 0.811 nan 8.360 nan 0.000 0.489 159 G N 3.809 112.444 108.800 -0.275 0.000 2.225 159 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.254 159 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.254 159 G C -0.170 174.643 174.900 -0.145 0.000 0.988 159 G CA 0.069 45.041 45.100 -0.214 0.000 0.625 159 G HN 0.659 nan 8.290 nan 0.000 0.527 160 D N 0.799 121.121 120.400 -0.131 0.000 2.443 160 D HA 0.414 5.053 4.640 -0.000 0.000 0.239 160 D C 0.983 177.278 176.300 -0.008 0.000 1.136 160 D CA 0.397 54.363 54.000 -0.057 0.000 0.879 160 D CB 0.412 41.189 40.800 -0.037 0.000 1.195 160 D HN 0.414 nan 8.370 nan 0.000 0.443 161 R N 1.087 121.598 120.500 0.019 0.000 2.343 161 R HA 0.482 4.822 4.340 -0.000 0.000 0.320 161 R C -0.954 175.379 176.300 0.055 0.000 0.956 161 R CA -0.811 55.316 56.100 0.046 0.000 0.836 161 R CB 1.601 31.912 30.300 0.017 0.000 1.151 161 R HN 0.124 nan 8.270 nan 0.000 0.450 162 V N 3.250 123.211 119.914 0.079 0.000 2.357 162 V HA 0.311 4.431 4.120 -0.000 0.000 0.284 162 V C -0.155 175.916 176.094 -0.037 0.000 1.018 162 V CA -0.463 61.841 62.300 0.007 0.000 0.841 162 V CB 1.697 33.494 31.823 -0.043 0.000 0.991 162 V HN 0.763 nan 8.190 nan 0.000 0.437 163 T N 6.393 120.920 114.554 -0.044 0.000 2.829 163 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 163 T C -0.874 173.787 174.700 -0.065 0.000 0.999 163 T CA -0.367 61.705 62.100 -0.047 0.000 0.983 163 T CB 1.656 70.507 68.868 -0.027 0.000 0.968 163 T HN 0.378 nan 8.240 nan 0.000 0.446 164 L N 3.080 124.261 121.223 -0.071 0.000 2.404 164 L HA 0.655 4.995 4.340 -0.000 0.000 0.272 164 L C 0.740 177.579 176.870 -0.053 0.000 0.980 164 L CA 0.680 55.477 54.840 -0.072 0.000 0.836 164 L CB 0.663 42.662 42.059 -0.100 0.000 1.238 164 L HN 0.887 nan 8.230 nan 0.000 0.408 165 G N 4.249 113.025 108.800 -0.040 0.000 2.660 165 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.321 165 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.321 165 G C 0.453 175.341 174.900 -0.020 0.000 1.246 165 G CA 0.770 45.854 45.100 -0.027 0.000 1.000 165 G HN 0.998 nan 8.290 nan 0.000 0.550 166 D N 0.629 121.020 120.400 -0.014 0.000 2.336 166 D HA 0.241 4.881 4.640 -0.000 0.000 0.229 166 D C 0.867 177.163 176.300 -0.006 0.000 1.061 166 D CA 1.220 55.217 54.000 -0.006 0.000 0.875 166 D CB -0.162 40.639 40.800 0.003 0.000 0.904 166 D HN 0.449 nan 8.370 nan 0.000 0.525 167 T N -0.150 114.394 114.554 -0.017 0.000 2.824 167 T HA 0.519 4.869 4.350 -0.000 0.000 0.282 167 T C -0.615 174.070 174.700 -0.025 0.000 0.993 167 T CA -0.508 61.581 62.100 -0.018 0.000 0.967 167 T CB 2.028 70.878 68.868 -0.030 0.000 0.960 167 T HN -0.126 nan 8.240 nan 0.000 0.441 168 T N 3.709 118.260 114.554 -0.005 0.000 2.848 168 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 168 T C -0.792 173.930 174.700 0.037 0.000 0.995 168 T CA -0.577 61.527 62.100 0.005 0.000 0.970 168 T CB 0.863 69.740 68.868 0.016 0.000 0.976 168 T HN 0.236 nan 8.240 nan 0.000 0.441 169 L N 2.487 123.739 121.223 0.049 0.000 2.334 169 L HA 0.614 4.954 4.340 -0.000 0.000 0.276 169 L C 0.416 177.442 176.870 0.260 0.000 1.014 169 L CA -0.487 54.447 54.840 0.158 0.000 0.815 169 L CB 1.971 44.085 42.059 0.093 0.000 1.268 169 L HN 0.572 nan 8.230 nan 0.000 0.428 170 T N 1.817 116.533 114.554 0.271 0.000 2.794 170 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 170 T C -0.032 174.673 174.700 0.009 0.000 0.987 170 T CA -0.583 61.588 62.100 0.118 0.000 0.993 170 T CB 1.519 70.396 68.868 0.015 0.000 0.939 170 T HN 0.663 nan 8.240 nan 0.000 0.449 171 A N 3.653 126.319 122.820 -0.258 0.000 2.409 171 A HA 0.451 4.771 4.320 -0.000 0.000 0.262 171 A C -0.185 177.001 177.584 -0.663 0.000 1.113 171 A CA -0.371 51.232 52.037 -0.723 0.000 0.790 171 A CB 0.099 18.640 19.000 -0.764 0.000 1.046 171 A HN 0.904 nan 8.150 nan 0.000 0.496 172 H N 1.547 120.375 119.070 -0.403 0.000 2.589 172 H HA 0.449 5.005 4.556 -0.000 0.000 0.335 172 H C -0.017 175.153 175.328 -0.262 0.000 1.019 172 H CA -0.148 55.757 56.048 -0.238 0.000 1.213 172 H CB 1.798 31.481 29.762 -0.131 0.000 1.472 172 H HN 0.814 nan 8.280 nan 0.000 0.508 173 A N 3.186 125.934 122.820 -0.120 0.000 2.395 173 A HA 0.247 4.567 4.320 -0.000 0.000 0.286 173 A C 0.657 178.188 177.584 -0.087 0.000 1.193 173 A CA -0.281 51.676 52.037 -0.134 0.000 0.852 173 A CB -0.445 18.483 19.000 -0.120 0.000 1.118 173 A HN 0.726 nan 8.150 nan 0.000 0.524 174 T N 1.759 116.242 114.554 -0.118 0.000 3.514 174 T HA 0.457 4.807 4.350 -0.000 0.000 0.259 174 T C -2.569 172.025 174.700 -0.177 0.000 1.466 174 T CA -1.486 60.551 62.100 -0.105 0.000 1.562 174 T CB 0.434 69.272 68.868 -0.051 0.000 0.924 174 T HN 0.460 nan 8.240 nan 0.000 0.678 175 P HA 0.568 nan 4.420 nan 0.000 0.273 175 P C 0.908 178.033 177.300 -0.292 0.000 1.250 175 P CA 0.570 63.556 63.100 -0.190 0.000 0.793 175 P CB 1.082 32.716 31.700 -0.109 0.000 1.011 176 G N 0.064 108.678 108.800 -0.311 0.000 3.145 176 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.195 176 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.195 176 G C 1.132 175.573 174.900 -0.765 0.000 2.278 176 G CA 0.435 45.030 45.100 -0.842 0.000 1.441 176 G HN 0.610 nan 8.290 nan 0.000 0.452 177 H N 1.961 120.630 119.070 -0.668 0.000 2.421 177 H HA 0.318 4.874 4.556 -0.000 0.000 0.298 177 H C 1.407 176.673 175.328 -0.103 0.000 1.087 177 H CA 2.705 58.641 56.048 -0.186 0.000 1.330 177 H CB 0.055 29.688 29.762 -0.214 0.000 1.388 177 H HN 0.766 nan 8.280 nan 0.000 0.526 178 S N -1.964 113.613 115.700 -0.206 0.000 2.579 178 S HA 0.282 4.752 4.470 -0.000 0.000 0.272 178 S C -2.338 172.042 174.600 -0.367 0.000 1.141 178 S CA -1.020 57.020 58.200 -0.267 0.000 0.843 178 S CB 2.215 65.207 63.200 -0.346 0.000 1.122 178 S HN -0.047 nan 8.310 nan 0.000 0.468 179 P HA 0.117 nan 4.420 nan 0.000 0.220 179 P C 0.987 178.059 177.300 -0.380 0.000 1.148 179 P CA 1.493 64.083 63.100 -0.849 0.000 0.803 179 P CB -0.356 30.722 31.700 -1.037 0.000 0.782 180 G N -1.409 107.222 108.800 -0.283 0.000 3.774 180 G HA2 0.041 4.001 3.960 -0.000 0.000 0.287 180 G HA3 0.041 4.001 3.960 -0.000 0.000 0.287 180 G C -0.169 174.633 174.900 -0.163 0.000 1.030 180 G CA -0.154 44.833 45.100 -0.189 0.000 0.824 180 G HN 0.264 nan 8.290 nan 0.000 0.518 181 c N 2.274 120.767 118.600 -0.179 0.000 2.517 181 c HA 0.414 4.984 4.570 -0.000 0.000 0.403 181 c C 0.644 174.616 174.090 -0.197 0.000 1.467 181 c CA 0.656 56.889 56.329 -0.160 0.000 1.542 181 c CB -1.090 41.290 42.510 -0.216 0.000 2.482 181 c HN 0.332 nan 8.230 nan 0.000 0.610 182 T N 5.682 120.112 114.554 -0.206 0.000 2.809 182 T HA 0.334 4.684 4.350 -0.000 0.000 0.284 182 T C -0.380 174.078 174.700 -0.404 0.000 0.992 182 T CA -0.261 61.617 62.100 -0.370 0.000 0.957 182 T CB 1.413 69.961 68.868 -0.533 0.000 0.942 182 T HN 0.664 nan 8.240 nan 0.000 0.439 183 S N 2.326 117.833 115.700 -0.322 0.000 2.508 183 S HA 0.462 4.932 4.470 -0.000 0.000 0.284 183 S C -0.964 173.544 174.600 -0.154 0.000 1.192 183 S CA -0.786 57.343 58.200 -0.120 0.000 1.070 183 S CB 0.523 63.761 63.200 0.062 0.000 1.004 183 S HN 0.595 nan 8.310 nan 0.000 0.493 184 W N 1.726 123.133 121.300 0.179 0.000 2.475 184 W HA 0.472 5.132 4.660 -0.000 0.000 0.317 184 W C 0.303 176.981 176.519 0.264 0.000 1.046 184 W CA -0.568 56.886 57.345 0.182 0.000 1.215 184 W CB 0.786 30.279 29.460 0.056 0.000 1.335 184 W HN 0.578 nan 8.180 nan 0.000 0.471 185 E N 4.962 125.436 120.200 0.457 0.000 2.179 185 E HA 0.674 5.023 4.350 -0.000 0.000 0.275 185 E C -0.441 176.312 176.600 0.255 0.000 0.945 185 E CA -0.704 55.877 56.400 0.302 0.000 0.792 185 E CB 0.996 30.865 29.700 0.281 0.000 1.125 185 E HN 0.559 nan 8.360 nan 0.000 0.397 186 M N 0.748 120.451 119.600 0.171 0.000 2.622 186 M HA 0.514 4.994 4.480 -0.000 0.000 0.276 186 M C -1.340 174.992 176.300 0.054 0.000 1.265 186 M CA -0.850 54.523 55.300 0.121 0.000 0.850 186 M CB 2.245 34.932 32.600 0.145 0.000 1.720 186 M HN 0.182 nan 8.290 nan 0.000 0.465 187 T N 2.270 116.848 114.554 0.040 0.000 2.795 187 T HA 0.669 5.019 4.350 -0.000 0.000 0.282 187 T C -0.139 174.566 174.700 0.007 0.000 0.980 187 T CA -0.626 61.484 62.100 0.016 0.000 1.012 187 T CB 1.388 70.268 68.868 0.019 0.000 0.936 187 T HN 0.683 nan 8.240 nan 0.000 0.457 188 V N 0.307 120.216 119.914 -0.009 0.000 3.158 188 V HA 0.780 4.900 4.120 -0.000 0.000 0.315 188 V C -0.931 175.160 176.094 -0.006 0.000 1.148 188 V CA -1.277 61.016 62.300 -0.011 0.000 1.042 188 V CB 1.882 33.685 31.823 -0.034 0.000 1.101 188 V HN 0.498 nan 8.190 nan 0.000 0.448 189 K N 1.405 121.804 120.400 -0.002 0.000 2.159 189 K HA 0.556 4.876 4.320 -0.000 0.000 0.266 189 K C -1.336 175.265 176.600 0.003 0.000 0.975 189 K CA -0.090 56.198 56.287 0.003 0.000 0.865 189 K CB 1.662 34.168 32.500 0.009 0.000 1.087 189 K HN 1.002 nan 8.250 nan 0.000 0.446 190 D N 1.063 121.467 120.400 0.006 0.000 2.454 190 D HA 0.407 5.047 4.640 -0.000 0.000 0.247 190 D C 0.704 177.012 176.300 0.013 0.000 1.129 190 D CA 0.335 54.342 54.000 0.012 0.000 0.877 190 D CB 0.664 41.472 40.800 0.013 0.000 1.082 190 D HN 0.669 nan 8.370 nan 0.000 0.537 191 G N 4.709 113.518 108.800 0.015 0.000 2.591 191 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.298 191 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.298 191 G C 0.897 175.805 174.900 0.013 0.000 1.195 191 G CA 0.800 45.908 45.100 0.014 0.000 0.989 191 G HN 0.685 nan 8.290 nan 0.000 0.551 192 K N 1.179 121.586 120.400 0.011 0.000 2.393 192 K HA 0.357 4.677 4.320 -0.000 0.000 0.193 192 K C 0.661 177.266 176.600 0.008 0.000 1.026 192 K CA 0.914 57.207 56.287 0.010 0.000 1.064 192 K CB 0.305 32.810 32.500 0.009 0.000 0.833 192 K HN 0.612 nan 8.250 nan 0.000 0.521 193 E N 1.476 121.681 120.200 0.008 0.000 2.222 193 E HA 0.154 4.504 4.350 -0.000 0.000 0.272 193 E C -1.075 175.528 176.600 0.005 0.000 0.982 193 E CA -1.011 55.392 56.400 0.006 0.000 0.842 193 E CB 1.155 30.858 29.700 0.005 0.000 1.144 193 E HN 0.088 nan 8.360 nan 0.000 0.397 194 D N 1.721 122.123 120.400 0.004 0.000 2.345 194 D HA 0.226 4.866 4.640 -0.000 0.000 0.247 194 D C -0.319 175.980 176.300 -0.002 0.000 1.108 194 D CA 0.058 54.059 54.000 0.002 0.000 0.894 194 D CB 0.692 41.494 40.800 0.004 0.000 1.203 194 D HN 0.063 nan 8.370 nan 0.000 0.430 195 R N 1.762 122.258 120.500 -0.007 0.000 2.628 195 R HA 0.307 4.647 4.340 -0.000 0.000 0.288 195 R C -0.516 175.769 176.300 -0.024 0.000 0.980 195 R CA -0.762 55.329 56.100 -0.015 0.000 0.891 195 R CB 1.709 31.999 30.300 -0.017 0.000 1.188 195 R HN 0.348 nan 8.270 nan 0.000 0.450 196 E N 2.051 122.234 120.200 -0.028 0.000 2.200 196 E HA 0.284 4.634 4.350 -0.000 0.000 0.283 196 E C -0.403 176.154 176.600 -0.072 0.000 1.015 196 E CA -0.579 55.801 56.400 -0.033 0.000 0.819 196 E CB 2.047 31.733 29.700 -0.022 0.000 1.081 196 E HN 0.173 nan 8.360 nan 0.000 0.397 197 V N 4.091 123.948 119.914 -0.095 0.000 2.483 197 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 197 V C -0.269 175.716 176.094 -0.182 0.000 1.035 197 V CA -0.885 61.289 62.300 -0.209 0.000 0.896 197 V CB 1.672 33.303 31.823 -0.319 0.000 0.986 197 V HN 0.446 nan 8.190 nan 0.000 0.447 198 L N 4.930 126.012 121.223 -0.236 0.000 2.349 198 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 198 L C -0.794 175.951 176.870 -0.209 0.000 0.996 198 L CA -0.004 54.771 54.840 -0.108 0.000 0.825 198 L CB 1.207 43.248 42.059 -0.031 0.000 1.243 198 L HN 0.502 nan 8.230 nan 0.000 0.412 199 F N 6.007 125.955 119.950 -0.003 0.000 2.566 199 F HA 0.186 4.713 4.527 -0.001 0.000 0.349 199 F C 0.209 176.077 175.800 0.114 0.000 1.245 199 F CA -0.111 57.879 58.000 -0.015 0.000 1.169 199 F CB -0.224 38.765 39.000 -0.019 0.000 1.470 199 F HN 0.344 nan 8.300 nan 0.000 0.634 200 F N 3.591 123.589 119.950 0.080 0.000 2.529 200 F HA 0.103 4.630 4.527 -0.001 0.000 0.365 200 F C 1.540 177.413 175.800 0.122 0.000 1.102 200 F CA -1.377 56.676 58.000 0.089 0.000 1.271 200 F CB 0.749 39.804 39.000 0.092 0.000 1.120 200 F HN 0.632 nan 8.300 nan 0.000 0.579 201 c N 2.301 120.508 118.600 -0.655 0.000 2.514 201 c HA 0.428 4.998 4.570 -0.000 0.000 0.271 201 c C 0.737 174.556 174.090 -0.452 0.000 1.399 201 c CA 0.292 56.379 56.329 -0.404 0.000 1.765 201 c CB -1.499 40.823 42.510 -0.312 0.000 1.893 201 c HN 1.120 nan 8.230 nan 0.000 0.531 202 S N -2.132 113.040 115.700 -0.880 0.000 2.724 202 S HA 0.259 4.729 4.470 -0.000 0.000 0.777 202 S C -0.088 174.304 174.600 -0.346 0.000 0.799 202 S CA 0.234 58.144 58.200 -0.484 0.000 1.545 202 S CB -1.308 61.490 63.200 -0.670 0.000 1.121 202 S HN 1.627 nan 8.310 nan 0.000 0.241 203 G N 2.687 111.631 108.800 0.240 0.000 3.979 203 G HA2 0.442 4.402 3.960 -0.000 0.000 0.287 203 G HA3 0.442 4.402 3.960 -0.000 0.000 0.287 203 G C 0.312 175.626 174.900 0.690 0.000 1.011 203 G CA 0.644 46.067 45.100 0.538 0.000 0.818 203 G HN 1.418 nan 8.290 nan 0.000 0.470 204 T N -1.872 112.997 114.554 0.526 0.000 2.899 204 T HA 0.381 4.731 4.350 -0.000 0.000 0.295 204 T C 1.445 176.562 174.700 0.695 0.000 1.033 204 T CA -0.341 62.073 62.100 0.524 0.000 1.084 204 T CB 2.122 71.234 68.868 0.406 0.000 0.979 204 T HN -0.144 nan 8.240 nan 0.000 0.532 205 V N 2.518 122.688 119.914 0.427 0.000 2.323 205 V HA 0.108 4.228 4.120 -0.000 0.000 0.244 205 V C 2.447 178.744 176.094 0.337 0.000 1.041 205 V CA 1.808 64.293 62.300 0.308 0.000 1.025 205 V CB -1.826 30.039 31.823 0.070 0.000 0.656 205 V HN 1.391 nan 8.190 nan 0.000 0.451 206 A N 0.069 123.068 122.820 0.298 0.000 5.308 206 A HA -0.357 3.963 4.320 -0.000 0.000 0.321 206 A C 1.263 178.951 177.584 0.173 0.000 1.849 206 A CA 2.176 54.377 52.037 0.274 0.000 0.713 206 A CB -1.608 17.661 19.000 0.447 0.000 1.360 206 A HN 0.384 nan 8.150 nan 0.000 0.384 207 L N 0.924 122.241 121.223 0.158 0.000 2.591 207 L HA 0.086 4.426 4.340 -0.000 0.000 0.228 207 L C 0.487 177.420 176.870 0.104 0.000 1.133 207 L CA -0.127 54.740 54.840 0.045 0.000 0.880 207 L CB -0.591 41.378 42.059 -0.150 0.000 1.033 207 L HN 0.487 nan 8.230 nan 0.000 0.450 208 N N 1.686 120.510 118.700 0.207 0.000 2.518 208 N HA 0.125 4.865 4.740 -0.000 0.000 0.266 208 N C -0.009 175.592 175.510 0.151 0.000 1.196 208 N CA 0.224 53.423 53.050 0.248 0.000 0.947 208 N CB 0.657 39.345 38.487 0.334 0.000 1.098 208 N HN 0.112 nan 8.380 nan 0.000 0.450 209 R N 2.131 122.714 120.500 0.140 0.000 2.254 209 R HA 0.292 4.632 4.340 -0.000 0.000 0.318 209 R C 0.892 177.230 176.300 0.064 0.000 1.031 209 R CA -0.354 55.791 56.100 0.075 0.000 0.905 209 R CB 1.017 31.358 30.300 0.068 0.000 1.050 209 R HN 0.491 nan 8.270 nan 0.000 0.456 210 L N 2.406 123.639 121.223 0.015 0.000 2.408 210 L HA 0.155 4.494 4.340 -0.000 0.000 0.215 210 L C 0.522 177.390 176.870 -0.003 0.000 1.081 210 L CA 0.170 55.014 54.840 0.007 0.000 0.840 210 L CB 0.422 42.429 42.059 -0.086 0.000 1.002 210 L HN 0.394 nan 8.230 nan 0.000 0.468 211 V N -4.751 115.155 119.914 -0.014 0.000 3.181 211 V HA 0.937 5.057 4.120 -0.000 0.000 0.308 211 V C 0.430 176.523 176.094 -0.003 0.000 1.214 211 V CA -0.167 62.127 62.300 -0.010 0.000 1.053 211 V CB 1.012 32.822 31.823 -0.023 0.000 1.069 211 V HN 0.254 nan 8.190 nan 0.000 0.441 212 G N 0.765 109.565 108.800 -0.000 0.000 4.269 212 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.290 212 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.290 212 G C 0.038 174.945 174.900 0.011 0.000 1.570 212 G CA 0.454 45.556 45.100 0.004 0.000 1.072 212 G HN 1.104 nan 8.290 nan 0.000 0.681 213 Q N 2.353 122.163 119.800 0.018 0.000 2.644 213 Q HA 0.433 4.773 4.340 -0.000 0.000 0.245 213 Q C -2.568 173.455 176.000 0.038 0.000 1.064 213 Q CA -1.539 54.281 55.803 0.028 0.000 0.860 213 Q CB 1.636 30.393 28.738 0.032 0.000 1.145 213 Q HN 0.394 nan 8.270 nan 0.000 0.515 214 P HA 0.039 nan 4.420 nan 0.000 0.269 214 P C 0.879 178.216 177.300 0.061 0.000 1.209 214 P CA 0.148 63.262 63.100 0.024 0.000 0.776 214 P CB 0.814 32.502 31.700 -0.021 0.000 0.876 215 T N 0.717 115.331 114.554 0.100 0.000 2.737 215 T HA -0.118 4.232 4.350 -0.000 0.000 0.269 215 T C 0.499 175.367 174.700 0.280 0.000 1.040 215 T CA 1.851 64.076 62.100 0.210 0.000 1.142 215 T CB -0.645 68.400 68.868 0.296 0.000 0.861 215 T HN 0.621 nan 8.240 nan 0.000 0.456 216 Y N -2.029 118.332 120.300 0.101 0.000 2.638 216 Y HA 0.696 5.246 4.550 -0.000 0.000 0.335 216 Y C -0.816 175.124 175.900 0.066 0.000 1.155 216 Y CA -2.317 55.828 58.100 0.075 0.000 1.046 216 Y CB 0.782 39.278 38.460 0.059 0.000 1.303 216 Y HN -0.104 nan 8.280 nan 0.000 0.460 217 A N 1.398 124.300 122.820 0.136 0.000 2.492 217 A HA 0.464 4.784 4.320 -0.000 0.000 0.254 217 A C 1.337 178.911 177.584 -0.015 0.000 1.091 217 A CA 0.691 52.752 52.037 0.041 0.000 0.768 217 A CB -1.264 17.791 19.000 0.091 0.000 1.028 217 A HN 2.329 nan 8.150 nan 0.000 0.498 218 G N 1.950 110.694 108.800 -0.092 0.000 2.141 218 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.242 218 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.242 218 G C 0.844 175.638 174.900 -0.177 0.000 0.982 218 G CA 0.438 45.497 45.100 -0.069 0.000 0.662 218 G HN 1.190 nan 8.290 nan 0.000 0.527 219 I N 0.028 120.323 120.570 -0.459 0.000 2.208 219 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 219 I C 2.580 178.709 176.117 0.020 0.000 1.097 219 I CA 2.213 63.210 61.300 -0.505 0.000 1.363 219 I CB -0.094 37.524 38.000 -0.637 0.000 1.051 219 I HN 0.175 nan 8.210 nan 0.000 0.413 220 V N 1.050 121.025 119.914 0.102 0.000 2.295 220 V HA -0.301 3.818 4.120 -0.000 0.000 0.246 220 V C 2.163 178.316 176.094 0.099 0.000 1.049 220 V CA 2.253 64.708 62.300 0.259 0.000 1.024 220 V CB -0.853 31.118 31.823 0.245 0.000 0.648 220 V HN 0.452 nan 8.190 nan 0.000 0.447 221 D N -0.080 120.341 120.400 0.034 0.000 2.149 221 D HA -0.163 4.476 4.640 -0.000 0.000 0.198 221 D C 1.922 178.185 176.300 -0.062 0.000 0.990 221 D CA 1.379 55.374 54.000 -0.009 0.000 0.839 221 D CB -0.309 40.491 40.800 -0.000 0.000 0.948 221 D HN 0.422 nan 8.370 nan 0.000 0.460 222 D N -0.393 119.969 120.400 -0.063 0.000 2.097 222 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 222 D C 2.077 178.217 176.300 -0.268 0.000 0.989 222 D CA 0.794 54.723 54.000 -0.118 0.000 0.827 222 D CB -0.557 40.211 40.800 -0.053 0.000 0.966 222 D HN 0.342 nan 8.370 nan 0.000 0.456 223 Y N 1.048 121.111 120.300 -0.395 0.000 2.128 223 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 223 Y C 2.646 177.801 175.900 -1.241 0.000 1.154 223 Y CA 1.381 58.964 58.100 -0.862 0.000 1.149 223 Y CB 0.044 37.896 38.460 -1.013 0.000 0.976 223 Y HN -0.097 nan 8.280 nan 0.000 0.505 224 R N -0.576 119.576 120.500 -0.580 0.000 2.092 224 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 224 R C 2.459 178.644 176.300 -0.193 0.000 1.119 224 R CA 0.927 56.833 56.100 -0.323 0.000 0.970 224 R CB -0.526 29.709 30.300 -0.109 0.000 0.864 224 R HN 0.319 nan 8.270 nan 0.000 0.440 225 A N 0.430 123.140 122.820 -0.183 0.000 1.902 225 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 225 A C 2.148 179.665 177.584 -0.112 0.000 1.181 225 A CA 1.760 53.733 52.037 -0.106 0.000 0.623 225 A CB -0.661 18.289 19.000 -0.084 0.000 0.818 225 A HN 0.217 nan 8.150 nan 0.000 0.443 226 T N -0.241 114.182 114.554 -0.219 0.000 2.777 226 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 226 T C 1.502 176.195 174.700 -0.012 0.000 1.040 226 T CA 1.524 63.536 62.100 -0.147 0.000 1.141 226 T CB -0.427 68.307 68.868 -0.223 0.000 0.868 226 T HN 0.402 nan 8.240 nan 0.000 0.444 227 F N 1.958 121.920 119.950 0.020 0.000 2.126 227 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 227 F C 2.674 178.462 175.800 -0.021 0.000 1.096 227 F CA 0.329 58.326 58.000 -0.005 0.000 1.255 227 F CB -1.500 37.475 39.000 -0.041 0.000 0.997 227 F HN 0.149 nan 8.300 nan 0.000 0.479 228 A N -0.171 122.738 122.820 0.149 0.000 1.902 228 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 228 A C 2.335 179.945 177.584 0.044 0.000 1.181 228 A CA 1.842 53.924 52.037 0.075 0.000 0.623 228 A CB -0.782 18.245 19.000 0.045 0.000 0.818 228 A HN 0.354 nan 8.150 nan 0.000 0.443 229 K N -0.292 120.129 120.400 0.034 0.000 2.026 229 K HA -0.100 4.220 4.320 -0.000 0.000 0.208 229 K C 2.184 178.791 176.600 0.013 0.000 1.048 229 K CA 1.265 57.564 56.287 0.020 0.000 0.929 229 K CB -0.365 32.146 32.500 0.018 0.000 0.713 229 K HN 0.345 nan 8.250 nan 0.000 0.439 230 A N 1.567 124.411 122.820 0.040 0.000 1.908 230 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 230 A C 1.882 179.443 177.584 -0.038 0.000 1.181 230 A CA 1.896 53.928 52.037 -0.008 0.000 0.627 230 A CB -0.415 18.563 19.000 -0.036 0.000 0.818 230 A HN 0.359 nan 8.150 nan 0.000 0.445 231 K N -0.602 119.794 120.400 -0.007 0.000 2.362 231 K HA 0.074 4.394 4.320 -0.000 0.000 0.200 231 K C 1.737 178.326 176.600 -0.017 0.000 1.046 231 K CA 0.810 57.088 56.287 -0.015 0.000 0.952 231 K CB -0.149 32.352 32.500 0.002 0.000 0.753 231 K HN 0.459 nan 8.250 nan 0.000 0.466 232 A N 0.436 123.247 122.820 -0.015 0.000 2.267 232 A HA 0.177 4.497 4.320 -0.000 0.000 0.213 232 A C 0.718 178.284 177.584 -0.030 0.000 1.192 232 A CA -0.108 51.919 52.037 -0.016 0.000 0.851 232 A CB -0.022 18.974 19.000 -0.006 0.000 0.881 232 A HN 0.099 nan 8.150 nan 0.000 0.494 233 M N 0.920 120.490 119.600 -0.050 0.000 2.242 233 M HA 0.223 4.703 4.480 -0.000 0.000 0.344 233 M C -0.373 175.892 176.300 -0.058 0.000 1.140 233 M CA 0.031 55.287 55.300 -0.074 0.000 1.160 233 M CB 0.770 33.294 32.600 -0.125 0.000 1.491 233 M HN -0.100 nan 8.290 nan 0.000 0.459 234 K N 3.929 124.297 120.400 -0.052 0.000 2.300 234 K HA 0.473 4.793 4.320 -0.000 0.000 0.264 234 K C -1.065 175.508 176.600 -0.046 0.000 1.083 234 K CA -0.119 56.145 56.287 -0.039 0.000 0.958 234 K CB 0.422 32.908 32.500 -0.024 0.000 1.318 234 K HN 0.505 nan 8.250 nan 0.000 0.448 235 I N 2.455 122.993 120.570 -0.053 0.000 2.466 235 I HA 0.160 4.330 4.170 -0.000 0.000 0.289 235 I C 0.909 176.994 176.117 -0.053 0.000 1.026 235 I CA -0.403 60.860 61.300 -0.062 0.000 1.078 235 I CB 1.871 39.822 38.000 -0.083 0.000 1.249 235 I HN 0.416 nan 8.210 nan 0.000 0.429 236 D N 3.935 124.305 120.400 -0.051 0.000 2.183 236 D HA 0.025 4.664 4.640 -0.000 0.000 0.205 236 D C 0.329 176.602 176.300 -0.044 0.000 0.962 236 D CA 1.442 55.419 54.000 -0.039 0.000 0.849 236 D CB 1.053 41.835 40.800 -0.030 0.000 0.978 236 D HN 0.165 nan 8.370 nan 0.000 0.488 237 V N 2.438 122.304 119.914 -0.080 0.000 2.380 237 V HA 0.176 4.296 4.120 -0.000 0.000 0.286 237 V C -0.498 175.485 176.094 -0.185 0.000 1.015 237 V CA -0.796 61.444 62.300 -0.101 0.000 0.834 237 V CB 2.084 33.831 31.823 -0.126 0.000 1.009 237 V HN -0.022 nan 8.190 nan 0.000 0.428 238 L N 7.029 128.161 121.223 -0.152 0.000 2.281 238 L HA 0.602 4.941 4.340 -0.000 0.000 0.285 238 L C -0.540 176.073 176.870 -0.427 0.000 1.074 238 L CA 0.696 55.413 54.840 -0.206 0.000 0.817 238 L CB 0.471 42.465 42.059 -0.110 0.000 1.168 238 L HN 0.510 nan 8.230 nan 0.000 0.434 239 L N 4.308 125.199 121.223 -0.554 0.000 2.256 239 L HA 0.998 5.337 4.340 -0.000 0.000 0.261 239 L C 0.281 177.009 176.870 -0.236 0.000 1.022 239 L CA -0.669 53.648 54.840 -0.870 0.000 0.828 239 L CB 2.047 43.483 42.059 -1.038 0.000 1.374 239 L HN 0.731 nan 8.230 nan 0.000 0.436 240 G N -0.767 108.084 108.800 0.085 0.000 2.559 240 G HA2 0.456 4.416 3.960 -0.000 0.000 0.291 240 G HA3 0.456 4.416 3.960 -0.000 0.000 0.291 240 G C -2.808 172.336 174.900 0.408 0.000 1.424 240 G CA -0.482 44.822 45.100 0.339 0.000 0.786 240 G HN 0.301 nan 8.290 nan 0.000 0.485 241 P HA 0.134 nan 4.420 nan 0.000 0.241 241 P C -0.146 177.008 177.300 -0.243 0.000 1.191 241 P CA 0.681 63.728 63.100 -0.089 0.000 0.771 241 P CB 0.154 31.518 31.700 -0.560 0.000 0.929 242 H N -0.729 118.453 119.070 0.186 0.000 2.679 242 H HA 0.214 4.769 4.556 -0.001 0.000 0.360 242 H C -1.847 173.548 175.328 0.113 0.000 1.105 242 H CA -1.844 54.255 56.048 0.085 0.000 1.196 242 H CB 2.277 32.069 29.762 0.050 0.000 1.636 242 H HN -0.196 nan 8.280 nan 0.000 0.531 243 P HA -0.105 nan 4.420 nan 0.000 0.222 243 P C 0.648 177.743 177.300 -0.343 0.000 1.147 243 P CA 1.019 63.977 63.100 -0.236 0.000 0.790 243 P CB 0.496 32.049 31.700 -0.245 0.000 0.780 244 E N -0.482 119.679 120.200 -0.065 0.000 2.347 244 E HA -0.059 4.291 4.350 -0.000 0.000 0.196 244 E C 1.932 178.514 176.600 -0.031 0.000 1.008 244 E CA 0.332 56.714 56.400 -0.031 0.000 0.852 244 E CB -0.851 28.896 29.700 0.079 0.000 0.783 244 E HN 0.037 nan 8.360 nan 0.000 0.505 245 V N 0.369 120.291 119.914 0.012 0.000 2.469 245 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 245 V C 1.300 177.241 176.094 -0.255 0.000 1.064 245 V CA 1.967 64.169 62.300 -0.163 0.000 1.066 245 V CB -0.527 31.396 31.823 0.167 0.000 0.667 245 V HN 0.530 nan 8.190 nan 0.000 0.461 246 Y N -2.274 117.939 120.300 -0.144 0.000 2.779 246 Y HA 0.636 5.187 4.550 0.001 0.000 0.251 246 Y C 1.042 176.925 175.900 -0.029 0.000 1.145 246 Y CA -0.250 57.793 58.100 -0.094 0.000 1.201 246 Y CB -0.218 38.241 38.460 -0.002 0.000 1.281 246 Y HN 0.042 nan 8.280 nan 0.000 0.563 247 G N 2.782 111.440 108.800 -0.237 0.000 2.371 247 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.299 247 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.299 247 G C 0.955 175.704 174.900 -0.252 0.000 1.014 247 G CA 0.722 45.703 45.100 -0.198 0.000 1.097 247 G HN 0.527 nan 8.290 nan 0.000 0.512 248 M N -0.680 118.644 119.600 -0.459 0.000 2.080 248 M HA -0.169 4.310 4.480 -0.000 0.000 0.260 248 M C 2.411 178.629 176.300 -0.136 0.000 1.068 248 M CA 2.839 57.984 55.300 -0.258 0.000 1.109 248 M CB -0.448 31.853 32.600 -0.498 0.000 1.342 248 M HN 0.503 nan 8.290 nan 0.000 0.405 249 Q N 0.118 119.798 119.800 -0.201 0.000 2.124 249 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 249 Q C 2.148 178.124 176.000 -0.040 0.000 0.977 249 Q CA 2.313 58.078 55.803 -0.062 0.000 0.850 249 Q CB -0.632 28.100 28.738 -0.010 0.000 0.901 249 Q HN 0.701 nan 8.270 nan 0.000 0.429 250 A N 0.786 123.551 122.820 -0.091 0.000 1.898 250 A HA -0.185 4.134 4.320 -0.000 0.000 0.216 250 A C 1.859 179.347 177.584 -0.160 0.000 1.181 250 A CA 1.425 53.403 52.037 -0.098 0.000 0.620 250 A CB -0.268 18.677 19.000 -0.091 0.000 0.819 250 A HN 0.207 nan 8.150 nan 0.000 0.442 251 K N -0.783 119.455 120.400 -0.269 0.000 2.057 251 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 251 K C 2.315 178.693 176.600 -0.370 0.000 1.049 251 K CA 1.519 57.508 56.287 -0.496 0.000 0.931 251 K CB -0.138 31.687 32.500 -1.126 0.000 0.714 251 K HN 0.315 nan 8.250 nan 0.000 0.440 252 R N 1.430 121.819 120.500 -0.185 0.000 2.081 252 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 252 R C 1.908 178.130 176.300 -0.130 0.000 1.131 252 R CA 1.826 57.845 56.100 -0.135 0.000 0.960 252 R CB -0.784 29.353 30.300 -0.271 0.000 0.856 252 R HN 0.197 nan 8.270 nan 0.000 0.436 253 A N 0.671 123.432 122.820 -0.099 0.000 1.933 253 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 253 A C 1.795 179.336 177.584 -0.072 0.000 1.175 253 A CA 1.662 53.653 52.037 -0.077 0.000 0.628 253 A CB -0.400 18.566 19.000 -0.056 0.000 0.814 253 A HN 0.377 nan 8.150 nan 0.000 0.444 254 E N -0.852 119.294 120.200 -0.090 0.000 2.358 254 E HA 0.052 4.402 4.350 -0.000 0.000 0.195 254 E C 0.626 177.196 176.600 -0.050 0.000 1.010 254 E CA 0.003 56.358 56.400 -0.075 0.000 0.856 254 E CB -0.202 29.439 29.700 -0.098 0.000 0.795 254 E HN 0.654 nan 8.360 nan 0.000 0.504 255 M N 1.760 121.336 119.600 -0.040 0.000 2.238 255 M HA -0.003 4.477 4.480 -0.000 0.000 0.350 255 M C -0.095 176.213 176.300 0.013 0.000 1.321 255 M CA 0.792 56.101 55.300 0.014 0.000 1.097 255 M CB 0.243 32.888 32.600 0.076 0.000 1.713 255 M HN -0.152 nan 8.290 nan 0.000 0.455 256 K N 2.017 122.432 120.400 0.025 0.000 2.587 256 K HA 0.287 4.606 4.320 -0.000 0.000 0.276 256 K C -1.397 175.221 176.600 0.030 0.000 0.956 256 K CA -1.153 55.148 56.287 0.023 0.000 0.857 256 K CB 0.815 33.320 32.500 0.008 0.000 1.431 256 K HN 0.432 nan 8.250 nan 0.000 0.420 257 D N 0.865 121.283 120.400 0.030 0.000 2.531 257 D HA 0.089 4.728 4.640 -0.000 0.000 0.239 257 D C 0.966 177.280 176.300 0.023 0.000 1.144 257 D CA 2.877 56.895 54.000 0.030 0.000 0.869 257 D CB 0.512 41.328 40.800 0.027 0.000 1.160 257 D HN 0.814 nan 8.370 nan 0.000 0.484 258 G N 2.542 111.356 108.800 0.024 0.000 2.317 258 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.227 258 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.227 258 G C 0.408 175.318 174.900 0.017 0.000 1.042 258 G CA 0.483 45.594 45.100 0.018 0.000 0.623 258 G HN 0.974 nan 8.290 nan 0.000 0.509 259 A N 1.121 123.952 122.820 0.017 0.000 2.286 259 A HA 0.766 5.086 4.320 -0.000 0.000 0.286 259 A C -1.680 175.916 177.584 0.019 0.000 1.097 259 A CA -0.706 51.339 52.037 0.013 0.000 0.821 259 A CB 0.156 19.161 19.000 0.007 0.000 1.076 259 A HN 0.244 nan 8.150 nan 0.000 0.490 260 P HA 0.089 nan 4.420 nan 0.000 0.269 260 P C -0.372 176.947 177.300 0.032 0.000 1.209 260 P CA -0.116 62.996 63.100 0.020 0.000 0.776 260 P CB 0.205 31.911 31.700 0.010 0.000 0.876 261 N N 3.214 121.947 118.700 0.055 0.000 2.427 261 N HA 0.011 4.751 4.740 -0.000 0.000 0.269 261 N C -1.203 174.352 175.510 0.076 0.000 1.235 261 N CA -1.169 51.943 53.050 0.104 0.000 0.934 261 N CB 0.426 38.995 38.487 0.136 0.000 1.121 261 N HN 0.288 nan 8.380 nan 0.000 0.480 262 P HA -0.109 nan 4.420 nan 0.000 0.230 262 P C 0.344 177.527 177.300 -0.196 0.000 1.158 262 P CA 1.000 64.021 63.100 -0.132 0.000 0.769 262 P CB 0.026 31.574 31.700 -0.253 0.000 0.807 263 F N -0.307 119.673 119.950 0.049 0.000 2.661 263 F HA 0.085 4.611 4.527 -0.001 0.000 0.298 263 F C 1.497 177.296 175.800 -0.001 0.000 1.137 263 F CA 0.296 58.325 58.000 0.050 0.000 1.454 263 F CB -0.621 38.421 39.000 0.069 0.000 1.103 263 F HN -0.214 nan 8.300 nan 0.000 0.577 264 I N 1.593 122.233 120.570 0.117 0.000 2.308 264 I HA 0.095 4.265 4.170 -0.000 0.000 0.293 264 I C 0.208 176.335 176.117 0.017 0.000 1.078 264 I CA 0.226 61.557 61.300 0.051 0.000 1.292 264 I CB 0.286 38.309 38.000 0.038 0.000 1.423 264 I HN -0.057 nan 8.210 nan 0.000 0.493 265 K N 8.718 129.123 120.400 0.008 0.000 2.865 265 K HA 0.334 4.654 4.320 -0.000 0.000 0.215 265 K C -2.337 174.257 176.600 -0.010 0.000 1.120 265 K CA -1.214 55.070 56.287 -0.005 0.000 1.037 265 K CB 1.497 33.991 32.500 -0.010 0.000 1.233 265 K HN 0.126 nan 8.250 nan 0.000 0.577 266 P HA -0.009 nan 4.420 nan 0.000 0.226 266 P C 0.918 178.206 177.300 -0.020 0.000 1.153 266 P CA 0.729 63.817 63.100 -0.019 0.000 0.777 266 P CB 0.382 32.072 31.700 -0.016 0.000 0.794 267 G N -0.491 108.300 108.800 -0.014 0.000 2.985 267 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.209 267 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.209 267 G C 1.358 176.253 174.900 -0.009 0.000 1.165 267 G CA -0.049 45.044 45.100 -0.013 0.000 0.776 267 G HN 0.260 nan 8.290 nan 0.000 0.541 268 E N -0.245 119.950 120.200 -0.009 0.000 2.072 268 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 268 E C 2.259 178.866 176.600 0.013 0.000 0.982 268 E CA 0.434 56.837 56.400 0.005 0.000 0.803 268 E CB -0.038 29.663 29.700 0.002 0.000 0.755 268 E HN 0.299 nan 8.360 nan 0.000 0.453 269 L N 0.455 121.661 121.223 -0.027 0.000 2.083 269 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 269 L C 2.141 178.986 176.870 -0.041 0.000 1.083 269 L CA 1.300 56.105 54.840 -0.058 0.000 0.752 269 L CB -0.393 41.593 42.059 -0.122 0.000 0.899 269 L HN 0.029 nan 8.230 nan 0.000 0.433 270 V N -0.781 119.114 119.914 -0.032 0.000 2.295 270 V HA -0.300 3.819 4.120 -0.000 0.000 0.246 270 V C 2.465 178.547 176.094 -0.020 0.000 1.049 270 V CA 2.238 64.520 62.300 -0.029 0.000 1.024 270 V CB -1.014 30.795 31.823 -0.023 0.000 0.648 270 V HN 0.535 nan 8.190 nan 0.000 0.447 271 T N -0.906 113.652 114.554 0.006 0.000 2.684 271 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 271 T C 1.790 176.515 174.700 0.042 0.000 1.036 271 T CA 2.220 64.332 62.100 0.019 0.000 1.148 271 T CB -0.383 68.507 68.868 0.036 0.000 0.863 271 T HN 0.544 nan 8.240 nan 0.000 0.436 272 Y N 1.972 122.232 120.300 -0.067 0.000 2.200 272 Y HA 0.077 4.627 4.550 0.000 0.000 0.290 272 Y C 2.533 178.376 175.900 -0.094 0.000 1.137 272 Y CA 0.665 58.727 58.100 -0.063 0.000 1.163 272 Y CB -0.846 37.575 38.460 -0.065 0.000 0.988 272 Y HN 0.173 nan 8.280 nan 0.000 0.518 273 A N -0.905 121.807 122.820 -0.181 0.000 1.933 273 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 273 A C 2.222 179.619 177.584 -0.312 0.000 1.175 273 A CA 2.203 54.089 52.037 -0.251 0.000 0.628 273 A CB -1.264 17.674 19.000 -0.104 0.000 0.814 273 A HN 0.500 nan 8.150 nan 0.000 0.444 274 T N 0.154 114.587 114.554 -0.202 0.000 2.708 274 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 274 T C 2.244 176.806 174.700 -0.230 0.000 1.037 274 T CA 1.730 63.718 62.100 -0.187 0.000 1.146 274 T CB -0.329 68.481 68.868 -0.097 0.000 0.865 274 T HN 0.514 nan 8.240 nan 0.000 0.435 275 S N 1.453 117.026 115.700 -0.211 0.000 2.382 275 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 275 S C 2.043 176.473 174.600 -0.284 0.000 1.027 275 S CA 0.825 58.909 58.200 -0.192 0.000 0.991 275 S CB -0.468 62.664 63.200 -0.114 0.000 0.823 275 S HN 0.351 nan 8.310 nan 0.000 0.469 276 L N 0.868 121.815 121.223 -0.461 0.000 2.093 276 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 276 L C 2.737 179.201 176.870 -0.676 0.000 1.085 276 L CA 1.146 55.700 54.840 -0.476 0.000 0.755 276 L CB -0.559 41.233 42.059 -0.446 0.000 0.904 276 L HN 0.330 nan 8.230 nan 0.000 0.435 277 S N -0.259 114.845 115.700 -0.993 0.000 2.368 277 S HA -0.193 4.277 4.470 -0.000 0.000 0.224 277 S C 1.816 176.259 174.600 -0.263 0.000 1.029 277 S CA 1.388 59.040 58.200 -0.912 0.000 0.988 277 S CB -0.046 62.761 63.200 -0.655 0.000 0.838 277 S HN 0.424 nan 8.310 nan 0.000 0.462 278 E N 0.274 120.349 120.200 -0.208 0.000 2.077 278 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 278 E C 1.769 178.336 176.600 -0.055 0.000 0.989 278 E CA 1.423 57.768 56.400 -0.092 0.000 0.800 278 E CB -0.193 29.455 29.700 -0.086 0.000 0.746 278 E HN 0.580 nan 8.360 nan 0.000 0.452 279 D N -0.200 120.158 120.400 -0.069 0.000 2.144 279 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 279 D C 1.607 177.907 176.300 0.000 0.000 0.978 279 D CA 0.617 54.601 54.000 -0.027 0.000 0.833 279 D CB -0.082 40.711 40.800 -0.011 0.000 0.961 279 D HN 0.085 nan 8.370 nan 0.000 0.470 280 F N 1.189 121.072 119.950 -0.113 0.000 2.095 280 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 280 F C 1.805 177.576 175.800 -0.047 0.000 1.104 280 F CA 1.786 59.747 58.000 -0.065 0.000 1.232 280 F CB -0.284 38.755 39.000 0.065 0.000 0.987 280 F HN -0.092 nan 8.300 nan 0.000 0.475 281 D N 0.453 120.905 120.400 0.087 0.000 2.123 281 D HA -0.181 4.459 4.640 -0.000 0.000 0.196 281 D C 2.210 178.448 176.300 -0.103 0.000 0.992 281 D CA 1.247 55.248 54.000 0.001 0.000 0.833 281 D CB -0.336 40.498 40.800 0.057 0.000 0.954 281 D HN 0.313 nan 8.370 nan 0.000 0.455 282 K N 0.374 120.723 120.400 -0.085 0.000 2.057 282 K HA -0.091 4.228 4.320 -0.000 0.000 0.207 282 K C 2.080 178.604 176.600 -0.126 0.000 1.049 282 K CA 0.807 57.044 56.287 -0.084 0.000 0.931 282 K CB -0.133 32.334 32.500 -0.055 0.000 0.714 282 K HN 0.198 nan 8.250 nan 0.000 0.440 283 Q N 0.716 120.406 119.800 -0.184 0.000 2.119 283 Q HA -0.087 4.253 4.340 -0.000 0.000 0.201 283 Q C 2.207 178.041 176.000 -0.278 0.000 0.972 283 Q CA 0.739 56.415 55.803 -0.211 0.000 0.847 283 Q CB -0.512 28.092 28.738 -0.222 0.000 0.903 283 Q HN 0.182 nan 8.270 nan 0.000 0.433 284 L N 0.788 121.754 121.223 -0.428 0.000 2.017 284 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 284 L C 2.108 178.863 176.870 -0.192 0.000 1.073 284 L CA 2.075 56.685 54.840 -0.383 0.000 0.745 284 L CB -0.901 40.863 42.059 -0.492 0.000 0.894 284 L HN 0.135 nan 8.230 nan 0.000 0.432 285 A N -0.645 122.086 122.820 -0.148 0.000 1.902 285 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 285 A C 2.458 179.996 177.584 -0.076 0.000 1.181 285 A CA 2.019 54.004 52.037 -0.087 0.000 0.623 285 A CB -0.622 18.339 19.000 -0.064 0.000 0.818 285 A HN 0.519 nan 8.150 nan 0.000 0.443 286 K N -0.506 119.842 120.400 -0.087 0.000 2.025 286 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 286 K C 2.213 178.774 176.600 -0.064 0.000 1.049 286 K CA 1.627 57.874 56.287 -0.067 0.000 0.933 286 K CB -0.218 32.243 32.500 -0.066 0.000 0.714 286 K HN 0.617 nan 8.250 nan 0.000 0.438 287 Q N -0.465 119.285 119.800 -0.083 0.000 2.167 287 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 287 Q C 1.923 177.890 176.000 -0.054 0.000 0.970 287 Q CA 1.715 57.478 55.803 -0.068 0.000 0.855 287 Q CB 0.098 28.786 28.738 -0.083 0.000 0.911 287 Q HN 0.359 nan 8.270 nan 0.000 0.438 288 T N 0.809 115.326 114.554 -0.061 0.000 2.777 288 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 288 T C 1.907 176.588 174.700 -0.032 0.000 1.040 288 T CA 1.131 63.206 62.100 -0.043 0.000 1.141 288 T CB -0.166 68.675 68.868 -0.044 0.000 0.868 288 T HN 0.365 nan 8.240 nan 0.000 0.444 289 A N 1.379 124.179 122.820 -0.034 0.000 1.930 289 A HA 0.252 4.572 4.320 -0.000 0.000 0.217 289 A C 2.496 180.067 177.584 -0.023 0.000 1.175 289 A CA 1.527 53.548 52.037 -0.026 0.000 0.627 289 A CB -0.845 18.139 19.000 -0.027 0.000 0.815 289 A HN 0.488 nan 8.150 nan 0.000 0.443 290 A N -0.668 122.137 122.820 -0.026 0.000 2.209 290 A HA 0.204 4.524 4.320 -0.000 0.000 0.212 290 A C 1.909 179.483 177.584 -0.017 0.000 1.158 290 A CA 0.754 52.778 52.037 -0.021 0.000 0.742 290 A CB -0.479 18.506 19.000 -0.024 0.000 0.790 290 A HN 0.476 nan 8.150 nan 0.000 0.472 291 L N -0.777 120.436 121.223 -0.017 0.000 2.240 291 L HA -0.040 4.300 4.340 -0.000 0.000 0.211 291 L C 1.279 178.143 176.870 -0.010 0.000 1.106 291 L CA 0.183 55.016 54.840 -0.013 0.000 0.793 291 L CB -0.356 41.696 42.059 -0.013 0.000 0.927 291 L HN 0.393 nan 8.230 nan 0.000 0.446 292 E N 0.000 120.194 120.200 -0.011 0.000 2.725 292 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 292 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 292 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 292 E HN 0.000 nan 8.360 nan 0.000 0.440