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 3kw8_1_A DATA FIRST_RESID 45 DATA SEQUENCE GGEVRHLKMY AEKLADGQMG YGFEKGKASV PGPLIEVNEG DTLHIEFTNT DATA SEQUENCE MDVRASLHVH GLDYEISSDG TAMNKSDVEP GGTRTYTWRT HKPGRRDDGT DATA SEQUENCE WRPGSAGYWH YHDHVVGTEH GTGGIRNGLY GPVIVRRKGD VLPDATHTIV DATA SEQUENCE FNDMTINNRK PHTGPDFEAT VGDRVEIVMI THGEYYHTFH MHGHRWADNR DATA SEQUENCE TGILTGPDDP SRVIDNKITG PADSFGFQII AGEGVGAGAW MYHCHVQSHS DATA SEQUENCE DMGMVGLFLV KKPDGTIPGY EPH 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 45 G HA2 0.000 nan 3.960 nan 0.000 0.244 45 G HA3 0.000 3.935 3.960 -0.042 0.000 0.244 45 G C 0.000 174.898 174.900 -0.003 0.000 0.946 45 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 46 G N -0.164 108.632 108.800 -0.006 0.000 2.705 46 G HA2 0.586 4.521 3.960 -0.042 0.000 0.299 46 G HA3 0.586 4.521 3.960 -0.042 0.000 0.299 46 G C -1.204 173.689 174.900 -0.012 0.000 1.315 46 G CA -0.216 44.877 45.100 -0.011 0.000 1.045 46 G HN 0.347 nan 8.290 nan 0.000 0.517 47 E N -1.332 118.857 120.200 -0.018 0.000 2.202 47 E HA 0.498 4.823 4.350 -0.042 0.000 0.272 47 E C -0.686 175.893 176.600 -0.034 0.000 0.951 47 E CA -0.500 55.891 56.400 -0.016 0.000 0.813 47 E CB 1.993 31.684 29.700 -0.015 0.000 1.151 47 E HN 0.160 nan 8.360 nan 0.000 0.398 48 V N 4.923 124.826 119.914 -0.019 0.000 2.385 48 V HA 0.399 4.494 4.120 -0.042 0.000 0.269 48 V C -0.022 176.048 176.094 -0.041 0.000 1.043 48 V CA -0.253 62.020 62.300 -0.045 0.000 0.906 48 V CB 0.725 32.569 31.823 0.035 0.000 0.995 48 V HN 0.600 nan 8.190 nan 0.000 0.467 49 R N 3.886 124.303 120.500 -0.138 0.000 2.778 49 R HA 0.672 4.987 4.340 -0.042 0.000 0.277 49 R C -0.970 175.191 176.300 -0.233 0.000 0.977 49 R CA -0.871 55.169 56.100 -0.100 0.000 0.950 49 R CB 2.104 32.346 30.300 -0.097 0.000 1.165 49 R HN 0.683 nan 8.270 nan 0.000 0.474 50 H N 1.534 120.573 119.070 -0.052 0.000 2.637 50 H HA 0.545 5.076 4.556 -0.041 0.000 0.363 50 H C -1.005 174.251 175.328 -0.120 0.000 1.131 50 H CA -0.767 55.250 56.048 -0.052 0.000 1.183 50 H CB 2.633 32.377 29.762 -0.030 0.000 1.637 50 H HN 0.348 nan 8.280 nan 0.000 0.531 51 L N 1.537 122.738 121.223 -0.037 0.000 2.556 51 L HA 0.437 4.752 4.340 -0.042 0.000 0.257 51 L C -1.543 175.256 176.870 -0.119 0.000 0.955 51 L CA -0.745 54.007 54.840 -0.147 0.000 0.850 51 L CB 2.559 44.467 42.059 -0.252 0.000 1.398 51 L HN 0.479 nan 8.230 nan 0.000 0.412 52 K N 4.294 124.623 120.400 -0.119 0.000 2.164 52 K HA 0.738 5.033 4.320 -0.042 0.000 0.258 52 K C -1.170 175.405 176.600 -0.041 0.000 0.951 52 K CA -0.573 55.643 56.287 -0.118 0.000 0.844 52 K CB 2.105 34.553 32.500 -0.086 0.000 1.099 52 K HN 0.587 nan 8.250 nan 0.000 0.435 53 M N 2.066 121.580 119.600 -0.144 0.000 2.531 53 M HA 0.407 4.862 4.480 -0.042 0.000 0.286 53 M C -1.580 174.566 176.300 -0.256 0.000 1.232 53 M CA -0.832 54.503 55.300 0.059 0.000 0.877 53 M CB 2.018 34.750 32.600 0.221 0.000 1.726 53 M HN 0.489 nan 8.290 nan 0.000 0.463 54 Y N -0.053 120.376 120.300 0.216 0.000 2.512 54 Y HA 0.776 5.301 4.550 -0.042 0.000 0.348 54 Y C -0.176 175.855 175.900 0.219 0.000 0.990 54 Y CA -1.036 57.089 58.100 0.042 0.000 1.033 54 Y CB 2.052 40.524 38.460 0.020 0.000 1.259 54 Y HN 0.697 nan 8.280 nan 0.000 0.461 55 A N 2.294 125.232 122.820 0.197 0.000 2.317 55 A HA 0.772 5.067 4.320 -0.042 0.000 0.327 55 A C -0.808 176.819 177.584 0.071 0.000 1.178 55 A CA -0.546 51.598 52.037 0.178 0.000 0.817 55 A CB 0.685 19.831 19.000 0.244 0.000 1.189 55 A HN 0.779 nan 8.150 nan 0.000 0.489 56 E N 1.500 121.713 120.200 0.023 0.000 2.390 56 E HA 0.518 4.843 4.350 -0.042 0.000 0.277 56 E C -1.277 175.310 176.600 -0.022 0.000 0.939 56 E CA -1.004 55.398 56.400 0.004 0.000 0.769 56 E CB 1.465 31.169 29.700 0.006 0.000 1.251 56 E HN 0.400 nan 8.360 nan 0.000 0.450 57 K N 1.913 122.303 120.400 -0.017 0.000 2.174 57 K HA 0.383 4.678 4.320 -0.042 0.000 0.275 57 K C -0.600 175.988 176.600 -0.020 0.000 1.015 57 K CA -0.354 55.922 56.287 -0.019 0.000 0.933 57 K CB 0.785 33.278 32.500 -0.011 0.000 1.025 57 K HN 0.405 nan 8.250 nan 0.000 0.463 58 L N 2.628 123.838 121.223 -0.021 0.000 2.352 58 L HA 0.355 4.670 4.340 -0.042 0.000 0.269 58 L C 1.310 178.172 176.870 -0.013 0.000 1.034 58 L CA -0.642 54.187 54.840 -0.019 0.000 0.806 58 L CB 1.579 43.626 42.059 -0.022 0.000 1.244 58 L HN 0.817 nan 8.230 nan 0.000 0.447 59 A N 1.075 123.888 122.820 -0.012 0.000 1.948 59 A HA -0.222 4.073 4.320 -0.042 0.000 0.220 59 A C 1.542 179.122 177.584 -0.006 0.000 1.177 59 A CA 2.004 54.036 52.037 -0.009 0.000 0.636 59 A CB -0.619 18.376 19.000 -0.008 0.000 0.815 59 A HN 0.943 nan 8.150 nan 0.000 0.449 60 D N -2.350 118.046 120.400 -0.006 0.000 2.349 60 D HA 0.276 4.891 4.640 -0.042 0.000 0.224 60 D C 1.158 177.456 176.300 -0.003 0.000 1.029 60 D CA 1.083 55.081 54.000 -0.004 0.000 0.879 60 D CB -0.478 40.321 40.800 -0.003 0.000 0.906 60 D HN 0.829 nan 8.370 nan 0.000 0.528 61 G N -0.476 108.321 108.800 -0.005 0.000 2.213 61 G HA2 -0.282 3.653 3.960 -0.042 0.000 0.226 61 G HA3 -0.282 3.653 3.960 -0.042 0.000 0.226 61 G C 0.275 175.171 174.900 -0.006 0.000 0.992 61 G CA 0.046 45.144 45.100 -0.003 0.000 0.632 61 G HN 0.468 nan 8.290 nan 0.000 0.511 62 Q N -0.195 119.598 119.800 -0.011 0.000 2.500 62 Q HA 0.712 5.027 4.340 -0.042 0.000 0.215 62 Q C 0.384 176.363 176.000 -0.036 0.000 1.062 62 Q CA 0.297 56.088 55.803 -0.021 0.000 0.996 62 Q CB 0.503 29.228 28.738 -0.022 0.000 1.239 62 Q HN 0.501 nan 8.270 nan 0.000 0.578 63 M N -0.151 119.413 119.600 -0.061 0.000 2.446 63 M HA 0.607 5.062 4.480 -0.042 0.000 0.294 63 M C -0.552 175.662 176.300 -0.144 0.000 1.158 63 M CA -0.598 54.649 55.300 -0.088 0.000 0.899 63 M CB 2.640 35.186 32.600 -0.091 0.000 1.687 63 M HN 0.708 nan 8.290 nan 0.000 0.455 64 G N 1.044 109.759 108.800 -0.141 0.000 2.659 64 G HA2 0.720 4.655 3.960 -0.042 0.000 0.296 64 G HA3 0.720 4.655 3.960 -0.042 0.000 0.296 64 G C -2.178 172.669 174.900 -0.088 0.000 1.369 64 G CA -0.375 44.646 45.100 -0.132 0.000 0.937 64 G HN 0.507 nan 8.290 nan 0.000 0.485 65 Y N -0.314 120.041 120.300 0.091 0.000 2.335 65 Y HA 0.699 5.225 4.550 -0.041 0.000 0.323 65 Y C 0.979 176.932 175.900 0.087 0.000 1.224 65 Y CA 0.276 58.474 58.100 0.163 0.000 1.241 65 Y CB 2.316 40.929 38.460 0.255 0.000 1.235 65 Y HN 0.792 nan 8.280 nan 0.000 0.492 66 G N 0.081 109.066 108.800 0.308 0.000 2.677 66 G HA2 0.383 4.318 3.960 -0.042 0.000 0.291 66 G HA3 0.383 4.318 3.960 -0.042 0.000 0.291 66 G C -1.002 174.077 174.900 0.298 0.000 1.435 66 G CA -0.671 44.525 45.100 0.158 0.000 0.826 66 G HN 0.343 nan 8.290 nan 0.000 0.491 67 F N 0.026 120.106 119.950 0.217 0.000 2.615 67 F HA 0.298 4.800 4.527 -0.042 0.000 0.297 67 F C 1.293 177.270 175.800 0.295 0.000 1.124 67 F CA 0.224 58.349 58.000 0.208 0.000 1.451 67 F CB 0.215 39.289 39.000 0.123 0.000 1.103 67 F HN 0.322 nan 8.300 nan 0.000 0.569 68 E N -0.633 119.795 120.200 0.381 0.000 2.314 68 E HA 0.250 4.575 4.350 -0.042 0.000 0.272 68 E C -0.628 175.892 176.600 -0.132 0.000 0.884 68 E CA -0.917 55.561 56.400 0.131 0.000 0.753 68 E CB 2.095 31.851 29.700 0.094 0.000 1.213 68 E HN -0.071 nan 8.360 nan 0.000 0.432 69 K N 0.429 120.496 120.400 -0.555 0.000 2.448 69 K HA 0.207 4.502 4.320 -0.042 0.000 0.278 69 K C 0.915 177.395 176.600 -0.200 0.000 1.009 69 K CA 1.073 57.074 56.287 -0.477 0.000 0.995 69 K CB 0.392 32.566 32.500 -0.542 0.000 0.917 69 K HN 0.842 nan 8.250 nan 0.000 0.481 70 G N 2.575 111.302 108.800 -0.123 0.000 2.179 70 G HA2 -0.311 3.624 3.960 -0.042 0.000 0.260 70 G HA3 -0.311 3.624 3.960 -0.042 0.000 0.260 70 G C 0.214 175.096 174.900 -0.029 0.000 0.977 70 G CA 0.165 45.227 45.100 -0.064 0.000 0.641 70 G HN 0.607 nan 8.290 nan 0.000 0.533 71 K N 0.486 120.877 120.400 -0.014 0.000 3.045 71 K HA 0.597 4.892 4.320 -0.042 0.000 0.211 71 K C 0.686 177.303 176.600 0.028 0.000 1.141 71 K CA 0.233 56.529 56.287 0.016 0.000 1.036 71 K CB 1.158 33.680 32.500 0.038 0.000 0.851 71 K HN 0.522 nan 8.250 nan 0.000 0.462 72 A N 1.467 124.301 122.820 0.023 0.000 2.425 72 A HA 0.399 4.694 4.320 -0.042 0.000 0.249 72 A C 0.339 177.931 177.584 0.013 0.000 1.084 72 A CA -0.120 51.938 52.037 0.036 0.000 0.781 72 A CB 0.376 19.394 19.000 0.030 0.000 1.019 72 A HN 0.341 nan 8.150 nan 0.000 0.490 73 S N 0.206 115.913 115.700 0.011 0.000 2.599 73 S HA 0.729 5.174 4.470 -0.042 0.000 0.287 73 S C -1.029 173.547 174.600 -0.040 0.000 1.105 73 S CA -0.689 57.506 58.200 -0.008 0.000 0.899 73 S CB 1.649 64.849 63.200 -0.001 0.000 1.100 73 S HN 0.929 nan 8.310 nan 0.000 0.482 74 V N 2.897 122.771 119.914 -0.067 0.000 2.409 74 V HA 0.511 4.606 4.120 -0.042 0.000 0.290 74 V C -2.229 173.838 176.094 -0.044 0.000 1.017 74 V CA -1.608 60.594 62.300 -0.163 0.000 0.841 74 V CB 1.191 32.898 31.823 -0.193 0.000 1.003 74 V HN 0.895 nan 8.190 nan 0.000 0.426 75 P HA 0.184 nan 4.420 nan 0.000 0.271 75 P C 0.478 177.755 177.300 -0.040 0.000 1.233 75 P CA 0.132 63.188 63.100 -0.073 0.000 0.789 75 P CB 0.702 32.493 31.700 0.153 0.000 0.951 76 G N 1.375 110.174 108.800 -0.002 0.000 2.699 76 G HA2 0.263 4.198 3.960 -0.042 0.000 0.246 76 G HA3 0.263 4.198 3.960 -0.042 0.000 0.246 76 G C -2.280 172.669 174.900 0.082 0.000 1.219 76 G CA -0.798 44.383 45.100 0.136 0.000 0.866 76 G HN 0.428 nan 8.290 nan 0.000 0.572 77 P HA 0.141 nan 4.420 nan 0.000 0.274 77 P C -0.237 177.087 177.300 0.041 0.000 1.231 77 P CA -0.626 62.369 63.100 -0.174 0.000 0.790 77 P CB 1.182 32.386 31.700 -0.827 0.000 0.951 78 L N 3.390 124.668 121.223 0.092 0.000 2.455 78 L HA 0.191 4.506 4.340 -0.042 0.000 0.272 78 L C -0.219 176.825 176.870 0.290 0.000 1.174 78 L CA 0.273 55.222 54.840 0.182 0.000 0.869 78 L CB -0.562 41.562 42.059 0.109 0.000 1.130 78 L HN 0.212 nan 8.230 nan 0.000 0.474 79 I N 5.195 125.962 120.570 0.330 0.000 2.354 79 I HA 0.382 4.527 4.170 -0.042 0.000 0.292 79 I C -0.273 175.971 176.117 0.212 0.000 0.989 79 I CA -0.395 61.089 61.300 0.306 0.000 1.188 79 I CB 1.504 39.704 38.000 0.333 0.000 1.342 79 I HN 0.650 nan 8.210 nan 0.000 0.457 80 E N 6.922 127.208 120.200 0.144 0.000 2.224 80 E HA 0.663 4.988 4.350 -0.042 0.000 0.265 80 E C -1.488 175.146 176.600 0.056 0.000 0.878 80 E CA -0.669 55.783 56.400 0.086 0.000 0.759 80 E CB 2.204 31.937 29.700 0.055 0.000 1.164 80 E HN 0.456 nan 8.360 nan 0.000 0.414 81 V N 1.110 121.050 119.914 0.045 0.000 3.160 81 V HA 0.651 4.746 4.120 -0.042 0.000 0.310 81 V C -1.022 175.074 176.094 0.003 0.000 1.181 81 V CA -1.138 61.174 62.300 0.021 0.000 1.047 81 V CB 2.080 33.921 31.823 0.029 0.000 1.068 81 V HN 0.633 nan 8.190 nan 0.000 0.441 82 N N 0.771 119.466 118.700 -0.008 0.000 2.456 82 N HA 0.371 5.086 4.740 -0.042 0.000 0.296 82 N C -0.490 175.007 175.510 -0.022 0.000 1.102 82 N CA -0.481 52.559 53.050 -0.016 0.000 0.924 82 N CB 1.421 39.899 38.487 -0.014 0.000 1.186 82 N HN 0.844 nan 8.380 nan 0.000 0.492 83 E N 0.151 120.332 120.200 -0.031 0.000 2.558 83 E HA 0.128 4.453 4.350 -0.042 0.000 0.255 83 E C 0.776 177.355 176.600 -0.034 0.000 0.968 83 E CA 0.801 57.172 56.400 -0.050 0.000 0.939 83 E CB 0.174 29.837 29.700 -0.061 0.000 0.921 83 E HN 0.871 nan 8.360 nan 0.000 0.477 84 G N 3.624 112.405 108.800 -0.032 0.000 2.339 84 G HA2 -0.198 3.737 3.960 -0.042 0.000 0.209 84 G HA3 -0.198 3.737 3.960 -0.042 0.000 0.209 84 G C -0.041 174.846 174.900 -0.022 0.000 1.015 84 G CA -0.242 44.849 45.100 -0.016 0.000 0.635 84 G HN 0.555 nan 8.290 nan 0.000 0.499 85 D N 1.483 121.866 120.400 -0.029 0.000 2.368 85 D HA 0.534 5.149 4.640 -0.042 0.000 0.240 85 D C 0.330 176.593 176.300 -0.061 0.000 1.169 85 D CA 0.880 54.855 54.000 -0.042 0.000 0.906 85 D CB 1.001 41.778 40.800 -0.037 0.000 1.187 85 D HN 0.151 nan 8.370 nan 0.000 0.435 86 T N 1.242 115.730 114.554 -0.111 0.000 2.841 86 T HA 0.490 4.815 4.350 -0.042 0.000 0.283 86 T C -0.700 173.818 174.700 -0.303 0.000 1.000 86 T CA -0.604 61.375 62.100 -0.201 0.000 0.977 86 T CB 1.226 69.939 68.868 -0.259 0.000 0.979 86 T HN 0.095 nan 8.240 nan 0.000 0.446 87 L N 3.993 125.014 121.223 -0.336 0.000 2.349 87 L HA 0.466 4.781 4.340 -0.042 0.000 0.278 87 L C -1.069 175.471 176.870 -0.549 0.000 0.996 87 L CA -0.455 54.158 54.840 -0.379 0.000 0.825 87 L CB 0.942 42.867 42.059 -0.225 0.000 1.243 87 L HN 0.640 nan 8.230 nan 0.000 0.412 88 H N 6.717 125.564 119.070 -0.371 0.000 2.541 88 H HA 0.448 4.980 4.556 -0.041 0.000 0.316 88 H C -0.648 174.501 175.328 -0.299 0.000 1.043 88 H CA -0.297 55.549 56.048 -0.337 0.000 1.232 88 H CB 1.415 30.941 29.762 -0.393 0.000 1.406 88 H HN 0.525 nan 8.280 nan 0.000 0.469 89 I N 2.618 123.061 120.570 -0.213 0.000 2.330 89 I HA 0.073 4.218 4.170 -0.042 0.000 0.289 89 I C 0.711 176.788 176.117 -0.066 0.000 1.001 89 I CA -0.358 60.811 61.300 -0.218 0.000 1.193 89 I CB 1.378 39.115 38.000 -0.438 0.000 1.345 89 I HN 0.444 nan 8.210 nan 0.000 0.461 90 E N 7.195 127.365 120.200 -0.049 0.000 1.996 90 E HA 0.139 4.464 4.350 -0.042 0.000 0.280 90 E C -1.377 175.193 176.600 -0.051 0.000 1.092 90 E CA -0.479 55.893 56.400 -0.047 0.000 0.862 90 E CB 0.616 30.277 29.700 -0.065 0.000 1.066 90 E HN 0.403 nan 8.360 nan 0.000 0.396 91 F N 3.638 123.504 119.950 -0.139 0.000 2.420 91 F HA 0.360 4.862 4.527 -0.041 0.000 0.342 91 F C -0.730 175.006 175.800 -0.107 0.000 1.113 91 F CA -0.349 57.593 58.000 -0.097 0.000 1.059 91 F CB 1.659 40.738 39.000 0.130 0.000 1.128 91 F HN 0.114 nan 8.300 nan 0.000 0.475 92 T N 5.500 119.536 114.554 -0.864 0.000 2.812 92 T HA 0.187 4.512 4.350 -0.042 0.000 0.282 92 T C -0.864 173.346 174.700 -0.818 0.000 0.990 92 T CA -0.698 61.020 62.100 -0.637 0.000 0.960 92 T CB 0.774 69.470 68.868 -0.287 0.000 0.948 92 T HN 0.532 nan 8.240 nan 0.000 0.438 93 N N 2.195 120.563 118.700 -0.552 0.000 2.469 93 N HA 0.113 4.828 4.740 -0.042 0.000 0.239 93 N C 1.257 176.710 175.510 -0.095 0.000 1.053 93 N CA -0.347 52.534 53.050 -0.283 0.000 0.937 93 N CB 0.929 39.389 38.487 -0.044 0.000 1.163 93 N HN 0.678 nan 8.380 nan 0.000 0.509 94 T N 0.596 115.126 114.554 -0.040 0.000 3.129 94 T HA 0.165 4.490 4.350 -0.042 0.000 0.251 94 T C 1.073 175.773 174.700 0.000 0.000 1.117 94 T CA 0.217 62.316 62.100 -0.002 0.000 1.034 94 T CB -0.109 68.766 68.868 0.013 0.000 0.968 94 T HN 0.346 nan 8.240 nan 0.000 0.526 95 M N 2.571 122.176 119.600 0.008 0.000 2.245 95 M HA 0.290 4.745 4.480 -0.042 0.000 0.292 95 M C 1.040 177.351 176.300 0.018 0.000 1.176 95 M CA -0.535 54.773 55.300 0.014 0.000 1.035 95 M CB 0.660 33.275 32.600 0.024 0.000 1.440 95 M HN 0.106 nan 8.290 nan 0.000 0.494 96 D N 0.072 120.482 120.400 0.018 0.000 2.328 96 D HA 0.120 4.735 4.640 -0.042 0.000 0.221 96 D C 0.011 176.326 176.300 0.026 0.000 1.072 96 D CA 0.117 54.128 54.000 0.018 0.000 0.850 96 D CB -0.440 40.368 40.800 0.013 0.000 0.922 96 D HN 0.314 nan 8.370 nan 0.000 0.516 97 V N -3.158 116.778 119.914 0.036 0.000 2.960 97 V HA 0.576 4.671 4.120 -0.042 0.000 0.315 97 V C 0.162 176.295 176.094 0.065 0.000 1.087 97 V CA -1.494 60.834 62.300 0.045 0.000 0.982 97 V CB 1.793 33.642 31.823 0.043 0.000 1.039 97 V HN -0.191 nan 8.190 nan 0.000 0.437 98 R N 1.401 121.945 120.500 0.072 0.000 2.698 98 R HA 0.591 4.906 4.340 -0.042 0.000 0.266 98 R C 0.050 176.430 176.300 0.134 0.000 1.026 98 R CA 0.731 56.891 56.100 0.100 0.000 1.102 98 R CB 0.515 30.868 30.300 0.088 0.000 0.978 98 R HN 1.214 nan 8.270 nan 0.000 0.436 99 A N 0.785 123.724 122.820 0.199 0.000 2.610 99 A HA 0.626 4.921 4.320 -0.042 0.000 0.291 99 A C -1.038 176.748 177.584 0.336 0.000 1.086 99 A CA -0.496 51.695 52.037 0.257 0.000 0.677 99 A CB 1.912 21.087 19.000 0.292 0.000 1.278 99 A HN 0.740 nan 8.150 nan 0.000 0.414 100 S N -0.626 115.239 115.700 0.275 0.000 2.688 100 S HA 0.814 5.259 4.470 -0.042 0.000 0.275 100 S C -1.585 172.952 174.600 -0.105 0.000 1.175 100 S CA -0.680 57.606 58.200 0.143 0.000 0.818 100 S CB 1.066 64.355 63.200 0.148 0.000 1.157 100 S HN 1.036 nan 8.310 nan 0.000 0.482 101 L N 1.860 122.789 121.223 -0.490 0.000 2.349 101 L HA 0.568 4.883 4.340 -0.042 0.000 0.278 101 L C -1.224 175.335 176.870 -0.518 0.000 0.996 101 L CA -0.488 53.997 54.840 -0.592 0.000 0.825 101 L CB 1.708 43.139 42.059 -1.048 0.000 1.243 101 L HN 0.987 nan 8.230 nan 0.000 0.412 102 H N 2.860 121.689 119.070 -0.401 0.000 2.538 102 H HA 0.658 5.189 4.556 -0.041 0.000 0.353 102 H C -1.609 173.398 175.328 -0.534 0.000 1.109 102 H CA -0.438 55.309 56.048 -0.502 0.000 1.192 102 H CB 2.127 31.674 29.762 -0.359 0.000 1.555 102 H HN 0.263 nan 8.280 nan 0.000 0.518 103 V N 5.933 125.055 119.914 -1.321 0.000 2.769 103 V HA 0.330 4.425 4.120 -0.042 0.000 0.312 103 V C -0.648 174.815 176.094 -1.051 0.000 1.061 103 V CA -0.534 61.082 62.300 -1.140 0.000 0.931 103 V CB 1.637 32.410 31.823 -1.751 0.000 1.010 103 V HN 0.948 nan 8.190 nan 0.000 0.433 104 H N 3.569 122.170 119.070 -0.782 0.000 2.505 104 H HA 0.419 4.949 4.556 -0.042 0.000 0.351 104 H C 1.191 176.033 175.328 -0.810 0.000 1.151 104 H CA 0.544 56.275 56.048 -0.528 0.000 1.339 104 H CB 1.768 31.377 29.762 -0.254 0.000 1.483 104 H HN 1.074 nan 8.280 nan 0.000 0.558 105 G N 1.616 109.844 108.800 -0.954 0.000 2.609 105 G HA2 -0.321 3.614 3.960 -0.042 0.000 0.235 105 G HA3 -0.321 3.614 3.960 -0.042 0.000 0.235 105 G C 0.145 174.343 174.900 -1.171 0.000 1.177 105 G CA 0.354 44.248 45.100 -2.009 0.000 0.707 105 G HN 0.403 nan 8.290 nan 0.000 0.513 106 L N 1.960 122.654 121.223 -0.882 0.000 2.466 106 L HA 0.443 4.758 4.340 -0.042 0.000 0.257 106 L C 0.095 176.783 176.870 -0.303 0.000 1.189 106 L CA -0.167 54.365 54.840 -0.513 0.000 0.813 106 L CB 0.534 42.318 42.059 -0.458 0.000 1.118 106 L HN 0.137 nan 8.230 nan 0.000 0.471 107 D N 1.324 121.614 120.400 -0.182 0.000 2.352 107 D HA 0.239 4.854 4.640 -0.042 0.000 0.245 107 D C -0.847 175.412 176.300 -0.068 0.000 1.224 107 D CA 0.268 54.164 54.000 -0.173 0.000 0.879 107 D CB 0.134 40.898 40.800 -0.060 0.000 1.057 107 D HN 0.328 nan 8.370 nan 0.000 0.491 108 Y N -1.115 119.116 120.300 -0.114 0.000 2.485 108 Y HA 0.544 5.069 4.550 -0.042 0.000 0.345 108 Y C 0.378 176.266 175.900 -0.020 0.000 0.998 108 Y CA -1.339 56.744 58.100 -0.028 0.000 1.059 108 Y CB 1.041 39.483 38.460 -0.029 0.000 1.234 108 Y HN 0.020 nan 8.280 nan 0.000 0.461 109 E N 1.553 121.841 120.200 0.147 0.000 2.371 109 E HA 0.089 4.414 4.350 -0.042 0.000 0.257 109 E C 0.417 177.127 176.600 0.183 0.000 1.134 109 E CA -0.368 56.082 56.400 0.084 0.000 0.919 109 E CB 1.394 31.138 29.700 0.074 0.000 1.025 109 E HN 0.820 nan 8.360 nan 0.000 0.438 110 I N 1.592 122.223 120.570 0.102 0.000 2.335 110 I HA -0.269 3.876 4.170 -0.042 0.000 0.251 110 I C 2.018 178.216 176.117 0.135 0.000 1.129 110 I CA 1.553 62.925 61.300 0.119 0.000 1.402 110 I CB -0.194 37.836 38.000 0.050 0.000 1.069 110 I HN 0.485 nan 8.210 nan 0.000 0.424 111 S N -1.867 113.902 115.700 0.116 0.000 2.507 111 S HA 0.003 4.448 4.470 -0.042 0.000 0.235 111 S C 1.524 176.222 174.600 0.162 0.000 0.988 111 S CA 0.916 59.177 58.200 0.102 0.000 0.944 111 S CB -0.378 62.859 63.200 0.063 0.000 0.762 111 S HN 0.366 nan 8.310 nan 0.000 0.526 112 S N 2.093 117.941 115.700 0.246 0.000 2.651 112 S HA 0.140 4.585 4.470 -0.042 0.000 0.246 112 S C 0.703 175.381 174.600 0.129 0.000 1.039 112 S CA -0.125 58.282 58.200 0.345 0.000 1.013 112 S CB 0.319 63.759 63.200 0.399 0.000 0.861 112 S HN 0.736 nan 8.310 nan 0.000 0.485 113 D N 1.248 121.724 120.400 0.128 0.000 2.347 113 D HA 0.087 4.702 4.640 -0.042 0.000 0.213 113 D C 1.401 177.662 176.300 -0.065 0.000 0.985 113 D CA 0.862 54.857 54.000 -0.008 0.000 0.879 113 D CB -0.475 40.447 40.800 0.203 0.000 0.919 113 D HN 0.391 nan 8.370 nan 0.000 0.526 114 G N 0.348 109.147 108.800 -0.001 0.000 2.148 114 G HA2 -0.258 3.677 3.960 -0.042 0.000 0.254 114 G HA3 -0.258 3.677 3.960 -0.042 0.000 0.254 114 G C 0.417 175.262 174.900 -0.093 0.000 0.981 114 G CA 0.822 45.910 45.100 -0.019 0.000 0.670 114 G HN 0.829 nan 8.290 nan 0.000 0.528 115 T N -2.997 111.451 114.554 -0.176 0.000 2.929 115 T HA 0.800 5.125 4.350 -0.042 0.000 0.284 115 T C 1.564 176.213 174.700 -0.085 0.000 1.014 115 T CA 0.320 62.266 62.100 -0.257 0.000 1.051 115 T CB 1.962 70.598 68.868 -0.387 0.000 1.028 115 T HN 1.314 nan 8.240 nan 0.000 0.485 116 A N 2.630 125.414 122.820 -0.060 0.000 1.908 116 A HA -0.069 4.226 4.320 -0.042 0.000 0.218 116 A C 2.282 179.852 177.584 -0.023 0.000 1.181 116 A CA 1.895 53.922 52.037 -0.015 0.000 0.627 116 A CB -0.985 18.014 19.000 -0.001 0.000 0.818 116 A HN 0.997 nan 8.150 nan 0.000 0.445 117 M N -0.444 119.127 119.600 -0.048 0.000 2.149 117 M HA -0.154 4.301 4.480 -0.042 0.000 0.261 117 M C 0.398 176.686 176.300 -0.020 0.000 1.064 117 M CA 1.825 57.106 55.300 -0.032 0.000 1.102 117 M CB -0.222 32.351 32.600 -0.044 0.000 1.369 117 M HN 0.325 nan 8.290 nan 0.000 0.408 118 N N 1.082 119.767 118.700 -0.025 0.000 2.279 118 N HA 0.090 4.805 4.740 -0.042 0.000 0.226 118 N C -0.615 174.902 175.510 0.011 0.000 1.126 118 N CA 0.154 53.203 53.050 -0.002 0.000 0.846 118 N CB 0.257 38.747 38.487 0.005 0.000 1.050 118 N HN 0.341 nan 8.380 nan 0.000 0.502 119 K N -0.218 120.187 120.400 0.009 0.000 3.148 119 K HA -0.158 4.137 4.320 -0.042 0.000 0.267 119 K C 0.349 176.967 176.600 0.030 0.000 0.996 119 K CA 0.470 56.767 56.287 0.018 0.000 0.737 119 K CB -1.562 30.945 32.500 0.012 0.000 1.308 119 K HN 0.048 nan 8.250 nan 0.000 0.470 120 S N -0.136 115.594 115.700 0.049 0.000 2.701 120 S HA 0.010 4.455 4.470 -0.042 0.000 0.242 120 S C 0.103 174.802 174.600 0.166 0.000 1.025 120 S CA -0.023 58.236 58.200 0.098 0.000 1.016 120 S CB 0.353 63.623 63.200 0.117 0.000 0.977 120 S HN 0.487 nan 8.310 nan 0.000 0.546 121 D N 0.561 121.035 120.400 0.124 0.000 2.529 121 D HA 0.436 5.051 4.640 -0.042 0.000 0.273 121 D C -0.337 176.057 176.300 0.158 0.000 1.197 121 D CA -0.683 53.421 54.000 0.173 0.000 1.070 121 D CB 0.804 41.684 40.800 0.132 0.000 1.134 121 D HN 0.005 nan 8.370 nan 0.000 0.590 122 V N 0.632 120.670 119.914 0.206 0.000 2.525 122 V HA 0.200 4.295 4.120 -0.042 0.000 0.299 122 V C 0.230 176.405 176.094 0.135 0.000 1.034 122 V CA -1.009 61.402 62.300 0.185 0.000 0.863 122 V CB 1.227 33.241 31.823 0.319 0.000 0.999 122 V HN 0.698 nan 8.190 nan 0.000 0.423 123 E N 5.522 125.769 120.200 0.078 0.000 2.422 123 E HA 0.158 4.483 4.350 -0.042 0.000 0.260 123 E C -2.684 173.946 176.600 0.049 0.000 1.108 123 E CA -1.851 54.583 56.400 0.057 0.000 0.943 123 E CB 0.181 29.901 29.700 0.034 0.000 0.961 123 E HN 0.326 nan 8.360 nan 0.000 0.443 124 P HA 0.009 nan 4.420 nan 0.000 0.260 124 P C 0.662 177.969 177.300 0.012 0.000 1.172 124 P CA 1.869 64.986 63.100 0.028 0.000 0.760 124 P CB 0.133 31.848 31.700 0.024 0.000 0.773 125 G N 2.119 110.920 108.800 0.000 0.000 2.205 125 G HA2 -0.184 3.751 3.960 -0.042 0.000 0.261 125 G HA3 -0.184 3.751 3.960 -0.042 0.000 0.261 125 G C 0.637 175.526 174.900 -0.019 0.000 0.980 125 G CA -0.077 45.018 45.100 -0.008 0.000 0.632 125 G HN 0.881 nan 8.290 nan 0.000 0.533 126 G N -1.184 107.605 108.800 -0.019 0.000 2.547 126 G HA2 0.632 4.567 3.960 -0.042 0.000 0.291 126 G HA3 0.632 4.567 3.960 -0.042 0.000 0.291 126 G C -0.333 174.531 174.900 -0.060 0.000 1.211 126 G CA 0.625 45.710 45.100 -0.024 0.000 0.950 126 G HN 0.690 nan 8.290 nan 0.000 0.504 127 T N -0.389 114.132 114.554 -0.055 0.000 2.912 127 T HA 0.640 4.965 4.350 -0.042 0.000 0.299 127 T C -0.460 174.200 174.700 -0.065 0.000 1.052 127 T CA -0.522 61.531 62.100 -0.080 0.000 0.996 127 T CB 2.028 70.847 68.868 -0.082 0.000 1.070 127 T HN 0.613 nan 8.240 nan 0.000 0.465 128 R N 1.128 121.585 120.500 -0.071 0.000 2.651 128 R HA 0.545 4.860 4.340 -0.042 0.000 0.278 128 R C -1.338 174.831 176.300 -0.219 0.000 1.010 128 R CA -0.529 55.465 56.100 -0.177 0.000 0.896 128 R CB 1.690 31.810 30.300 -0.301 0.000 1.211 128 R HN 0.615 nan 8.270 nan 0.000 0.456 129 T N 4.020 118.445 114.554 -0.215 0.000 2.727 129 T HA 0.309 4.634 4.350 -0.042 0.000 0.298 129 T C -1.045 173.536 174.700 -0.199 0.000 0.942 129 T CA 0.012 62.019 62.100 -0.155 0.000 0.997 129 T CB -0.050 68.766 68.868 -0.086 0.000 0.917 129 T HN 0.250 nan 8.240 nan 0.000 0.487 130 Y N 1.740 121.992 120.300 -0.080 0.000 2.310 130 Y HA 0.417 4.942 4.550 -0.041 0.000 0.326 130 Y C 1.177 176.978 175.900 -0.165 0.000 1.151 130 Y CA -0.678 57.353 58.100 -0.115 0.000 1.195 130 Y CB 1.248 39.578 38.460 -0.216 0.000 1.210 130 Y HN 0.428 nan 8.280 nan 0.000 0.483 131 T N 3.771 118.408 114.554 0.139 0.000 2.786 131 T HA 0.274 4.599 4.350 -0.042 0.000 0.283 131 T C -1.314 173.519 174.700 0.221 0.000 0.992 131 T CA -0.643 61.500 62.100 0.073 0.000 0.954 131 T CB 0.203 69.177 68.868 0.176 0.000 0.934 131 T HN 0.335 nan 8.240 nan 0.000 0.440 132 W N 3.583 124.823 121.300 -0.099 0.000 2.417 132 W HA 0.562 5.197 4.660 -0.041 0.000 0.315 132 W C 0.376 176.817 176.519 -0.131 0.000 1.045 132 W CA -1.393 55.897 57.345 -0.091 0.000 1.221 132 W CB 0.494 29.876 29.460 -0.129 0.000 1.309 132 W HN 0.419 nan 8.180 nan 0.000 0.453 133 R N 1.030 121.602 120.500 0.121 0.000 2.782 133 R HA 0.774 5.089 4.340 -0.042 0.000 0.258 133 R C 0.170 176.474 176.300 0.007 0.000 1.055 133 R CA -0.638 55.476 56.100 0.024 0.000 1.065 133 R CB 1.927 32.231 30.300 0.006 0.000 1.172 133 R HN 0.434 nan 8.270 nan 0.000 0.510 134 T N -1.757 112.793 114.554 -0.007 0.000 2.883 134 T HA 0.437 4.762 4.350 -0.042 0.000 0.301 134 T C -0.854 173.851 174.700 0.008 0.000 1.158 134 T CA -1.023 61.053 62.100 -0.041 0.000 1.007 134 T CB 1.846 70.671 68.868 -0.072 0.000 1.186 134 T HN 0.797 nan 8.240 nan 0.000 0.499 135 H N -0.476 118.558 119.070 -0.060 0.000 2.865 135 H HA 0.619 5.149 4.556 -0.043 0.000 0.372 135 H C -1.268 174.027 175.328 -0.055 0.000 1.173 135 H CA -1.030 54.979 56.048 -0.065 0.000 1.147 135 H CB 1.536 31.246 29.762 -0.087 0.000 1.805 135 H HN 0.613 nan 8.280 nan 0.000 0.553 136 K N 1.596 122.011 120.400 0.025 0.000 2.118 136 K HA 0.299 4.594 4.320 -0.042 0.000 0.264 136 K C -2.315 174.288 176.600 0.005 0.000 1.000 136 K CA -1.626 54.649 56.287 -0.020 0.000 0.929 136 K CB 0.877 33.371 32.500 -0.011 0.000 1.021 136 K HN 0.451 nan 8.250 nan 0.000 0.463 137 P HA 0.228 nan 4.420 nan 0.000 0.274 137 P C -0.400 176.578 177.300 -0.538 0.000 1.237 137 P CA -0.252 62.700 63.100 -0.247 0.000 0.793 137 P CB 1.100 32.798 31.700 -0.002 0.000 0.977 138 G N 0.198 108.285 108.800 -1.188 0.000 2.325 138 G HA2 0.206 4.141 3.960 -0.042 0.000 0.297 138 G HA3 0.206 4.141 3.960 -0.042 0.000 0.297 138 G C -1.395 172.938 174.900 -0.946 0.000 1.448 138 G CA -0.912 43.534 45.100 -1.090 0.000 0.838 138 G HN 0.390 nan 8.290 nan 0.000 0.579 139 R N 0.742 120.991 120.500 -0.417 0.000 2.389 139 R HA 0.315 4.630 4.340 -0.042 0.000 0.295 139 R C 0.635 176.873 176.300 -0.103 0.000 1.075 139 R CA -0.317 55.732 56.100 -0.085 0.000 1.005 139 R CB 1.077 31.453 30.300 0.126 0.000 0.987 139 R HN 0.492 nan 8.270 nan 0.000 0.452 140 R N 1.160 121.616 120.500 -0.074 0.000 2.649 140 R HA 0.019 4.334 4.340 -0.042 0.000 0.270 140 R C 0.662 176.949 176.300 -0.022 0.000 1.105 140 R CA -0.744 55.319 56.100 -0.063 0.000 1.193 140 R CB 0.458 30.724 30.300 -0.056 0.000 1.120 140 R HN 0.533 nan 8.270 nan 0.000 0.561 141 D N 1.212 121.597 120.400 -0.025 0.000 2.178 141 D HA -0.152 4.463 4.640 -0.042 0.000 0.201 141 D C 1.110 177.410 176.300 0.000 0.000 0.980 141 D CA 1.450 55.443 54.000 -0.010 0.000 0.842 141 D CB -0.288 40.502 40.800 -0.016 0.000 0.948 141 D HN 0.578 nan 8.370 nan 0.000 0.472 142 D N -0.621 119.778 120.400 -0.001 0.000 2.378 142 D HA 0.032 4.647 4.640 -0.042 0.000 0.227 142 D C 1.585 177.899 176.300 0.025 0.000 1.012 142 D CA 0.970 54.974 54.000 0.008 0.000 0.905 142 D CB -0.290 40.511 40.800 0.003 0.000 0.895 142 D HN 0.232 nan 8.370 nan 0.000 0.532 143 G N -0.301 108.520 108.800 0.035 0.000 2.199 143 G HA2 -0.292 3.643 3.960 -0.042 0.000 0.254 143 G HA3 -0.292 3.643 3.960 -0.042 0.000 0.254 143 G C 0.569 175.527 174.900 0.096 0.000 0.982 143 G CA 0.676 45.813 45.100 0.062 0.000 0.632 143 G HN 0.834 nan 8.290 nan 0.000 0.529 144 T N -2.406 112.199 114.554 0.085 0.000 2.816 144 T HA 0.456 4.781 4.350 -0.042 0.000 0.282 144 T C 0.160 174.970 174.700 0.184 0.000 0.993 144 T CA -0.183 61.993 62.100 0.127 0.000 0.994 144 T CB 1.764 70.683 68.868 0.085 0.000 1.025 144 T HN 0.674 nan 8.240 nan 0.000 0.529 145 W N 2.670 123.978 121.300 0.014 0.000 2.314 145 W HA 0.383 5.045 4.660 0.004 0.000 0.310 145 W C 0.042 176.579 176.519 0.031 0.000 1.075 145 W CA -0.991 56.367 57.345 0.022 0.000 1.253 145 W CB 0.873 30.348 29.460 0.026 0.000 1.238 145 W HN 0.769 nan 8.180 nan 0.000 0.440 146 R N 7.950 128.237 120.500 -0.355 0.000 2.347 146 R HA 0.083 4.398 4.340 -0.042 0.000 0.304 146 R C -1.396 174.718 176.300 -0.309 0.000 1.072 146 R CA -0.791 55.149 56.100 -0.268 0.000 0.980 146 R CB 1.257 31.381 30.300 -0.293 0.000 0.986 146 R HN 0.252 nan 8.270 nan 0.000 0.448 147 P HA 0.072 nan 4.420 nan 0.000 0.224 147 P C 0.039 177.421 177.300 0.136 0.000 1.157 147 P CA 0.848 64.055 63.100 0.178 0.000 0.799 147 P CB 0.293 32.124 31.700 0.217 0.000 0.809 148 G N -0.314 108.537 108.800 0.084 0.000 2.690 148 G HA2 -0.151 3.784 3.960 -0.042 0.000 0.686 148 G HA3 -0.151 3.784 3.960 -0.042 0.000 0.686 148 G C 0.505 175.190 174.900 -0.358 0.000 1.277 148 G CA -0.187 44.761 45.100 -0.254 0.000 0.799 148 G HN 0.020 nan 8.290 nan 0.000 0.613 149 S N 0.318 115.683 115.700 -0.558 0.000 2.562 149 S HA 0.399 4.844 4.470 -0.042 0.000 0.221 149 S C 1.651 176.323 174.600 0.119 0.000 0.975 149 S CA 1.064 59.130 58.200 -0.224 0.000 0.918 149 S CB 0.049 63.074 63.200 -0.293 0.000 0.772 149 S HN 1.885 nan 8.310 nan 0.000 0.531 150 A N 1.429 124.278 122.820 0.049 0.000 2.540 150 A HA 0.554 4.849 4.320 -0.042 0.000 0.239 150 A C 0.883 178.513 177.584 0.076 0.000 1.061 150 A CA 0.655 52.726 52.037 0.057 0.000 0.758 150 A CB -0.376 18.617 19.000 -0.012 0.000 0.991 150 A HN 0.592 nan 8.150 nan 0.000 0.502 151 G N 0.299 109.033 108.800 -0.110 0.000 2.324 151 G HA2 0.406 4.341 3.960 -0.042 0.000 0.293 151 G HA3 0.406 4.341 3.960 -0.042 0.000 0.293 151 G C -1.614 172.814 174.900 -0.786 0.000 1.297 151 G CA -0.882 43.911 45.100 -0.511 0.000 0.853 151 G HN 0.621 nan 8.290 nan 0.000 0.535 152 Y N 0.185 120.067 120.300 -0.697 0.000 2.353 152 Y HA 0.652 5.176 4.550 -0.044 0.000 0.340 152 Y C 0.199 175.759 175.900 -0.568 0.000 0.972 152 Y CA -0.195 57.619 58.100 -0.477 0.000 1.157 152 Y CB 0.979 39.221 38.460 -0.364 0.000 1.157 152 Y HN 0.598 nan 8.280 nan 0.000 0.495 153 W N 1.158 122.518 121.300 0.099 0.000 3.505 153 W HA 0.638 5.273 4.660 -0.042 0.000 0.338 153 W C -0.709 175.888 176.519 0.129 0.000 1.159 153 W CA -0.821 56.578 57.345 0.091 0.000 0.981 153 W CB 1.319 30.770 29.460 -0.015 0.000 1.575 153 W HN 0.550 nan 8.180 nan 0.000 0.608 154 H N -1.701 117.502 119.070 0.222 0.000 2.987 154 H HA 0.528 5.059 4.556 -0.042 0.000 0.316 154 H C -1.692 173.685 175.328 0.083 0.000 1.380 154 H CA -1.424 54.658 56.048 0.057 0.000 1.160 154 H CB 1.292 31.026 29.762 -0.046 0.000 1.865 154 H HN 0.442 nan 8.280 nan 0.000 0.521 155 Y N -0.420 119.949 120.300 0.114 0.000 2.545 155 Y HA 0.826 5.351 4.550 -0.042 0.000 0.348 155 Y C -0.802 175.258 175.900 0.266 0.000 1.002 155 Y CA -0.987 57.094 58.100 -0.033 0.000 1.039 155 Y CB 1.644 40.055 38.460 -0.082 0.000 1.271 155 Y HN 1.210 nan 8.280 nan 0.000 0.467 156 H N -1.425 117.863 119.070 0.365 0.000 2.967 156 H HA 0.433 4.964 4.556 -0.042 0.000 0.318 156 H C -2.011 173.556 175.328 0.397 0.000 1.375 156 H CA -1.213 55.089 56.048 0.422 0.000 1.132 156 H CB 1.157 31.125 29.762 0.344 0.000 1.848 156 H HN 0.745 nan 8.280 nan 0.000 0.524 157 D N -0.815 119.919 120.400 0.556 0.000 2.362 157 D HA 0.091 4.706 4.640 -0.042 0.000 0.242 157 D C 0.139 176.663 176.300 0.372 0.000 1.132 157 D CA 0.033 54.264 54.000 0.385 0.000 0.907 157 D CB 0.609 41.568 40.800 0.266 0.000 1.195 157 D HN 0.707 nan 8.370 nan 0.000 0.429 158 H N 2.154 121.318 119.070 0.158 0.000 3.078 158 H HA 0.182 4.712 4.556 -0.042 0.000 0.263 158 H C 0.612 175.960 175.328 0.033 0.000 1.177 158 H CA 0.457 56.552 56.048 0.079 0.000 1.128 158 H CB 0.586 30.301 29.762 -0.077 0.000 1.623 158 H HN 0.308 nan 8.280 nan 0.000 0.592 159 V N -2.538 117.487 119.914 0.184 0.000 3.392 159 V HA 0.326 4.421 4.120 -0.042 0.000 0.285 159 V C 0.286 176.441 176.094 0.101 0.000 1.582 159 V CA -0.221 62.157 62.300 0.131 0.000 1.034 159 V CB 0.420 32.315 31.823 0.120 0.000 0.846 159 V HN -0.091 nan 8.190 nan 0.000 0.431 160 V N 3.099 123.073 119.914 0.100 0.000 2.470 160 V HA 0.692 4.787 4.120 -0.042 0.000 0.276 160 V C 1.694 177.824 176.094 0.060 0.000 1.040 160 V CA 1.296 63.641 62.300 0.074 0.000 1.008 160 V CB -0.227 31.635 31.823 0.065 0.000 0.990 160 V HN 0.939 nan 8.190 nan 0.000 0.477 161 G N 4.781 113.612 108.800 0.052 0.000 3.329 161 G HA2 -0.253 3.682 3.960 -0.042 0.000 0.220 161 G HA3 -0.253 3.682 3.960 -0.042 0.000 0.220 161 G C 0.437 175.368 174.900 0.051 0.000 1.358 161 G CA 0.664 45.791 45.100 0.045 0.000 0.856 161 G HN 1.348 nan 8.290 nan 0.000 0.551 162 T N -2.761 111.830 114.554 0.062 0.000 2.841 162 T HA 0.685 5.010 4.350 -0.042 0.000 0.296 162 T C 0.433 175.180 174.700 0.080 0.000 1.166 162 T CA 0.391 62.538 62.100 0.077 0.000 1.007 162 T CB 2.035 70.962 68.868 0.098 0.000 1.253 162 T HN 0.164 nan 8.240 nan 0.000 0.511 163 E N -0.597 119.648 120.200 0.075 0.000 2.516 163 E HA -0.039 4.286 4.350 -0.042 0.000 0.199 163 E C 0.292 176.829 176.600 -0.105 0.000 1.069 163 E CA 0.617 57.027 56.400 0.017 0.000 0.876 163 E CB -0.182 29.508 29.700 -0.017 0.000 0.843 163 E HN 0.629 nan 8.360 nan 0.000 0.530 164 H N -1.149 117.964 119.070 0.072 0.000 2.592 164 H HA 0.212 4.742 4.556 -0.042 0.000 0.279 164 H C 0.969 176.171 175.328 -0.210 0.000 1.089 164 H CA 0.400 56.375 56.048 -0.122 0.000 1.150 164 H CB 1.225 30.947 29.762 -0.066 0.000 1.575 164 H HN 0.221 nan 8.280 nan 0.000 0.547 165 G N 0.289 109.093 108.800 0.007 0.000 2.147 165 G HA2 -0.360 3.575 3.960 -0.042 0.000 0.244 165 G HA3 -0.360 3.575 3.960 -0.042 0.000 0.244 165 G C 1.284 176.199 174.900 0.025 0.000 1.005 165 G CA 0.758 45.881 45.100 0.039 0.000 0.713 165 G HN 0.424 nan 8.290 nan 0.000 0.515 166 T N 0.065 114.636 114.554 0.028 0.000 2.720 166 T HA -0.007 4.318 4.350 -0.042 0.000 0.268 166 T C 2.578 177.284 174.700 0.010 0.000 1.037 166 T CA 2.306 64.412 62.100 0.010 0.000 1.144 166 T CB -0.396 68.484 68.868 0.020 0.000 0.864 166 T HN 0.918 nan 8.240 nan 0.000 0.444 167 G N 0.712 109.527 108.800 0.026 0.000 2.402 167 G HA2 0.022 3.957 3.960 -0.042 0.000 0.216 167 G HA3 0.022 3.957 3.960 -0.042 0.000 0.216 167 G C 1.720 176.636 174.900 0.025 0.000 1.162 167 G CA 0.870 45.986 45.100 0.025 0.000 0.777 167 G HN 0.557 nan 8.290 nan 0.000 0.539 168 G N 1.134 109.955 108.800 0.035 0.000 2.421 168 G HA2 -0.165 3.770 3.960 -0.042 0.000 0.216 168 G HA3 -0.165 3.770 3.960 -0.042 0.000 0.216 168 G C 1.778 176.699 174.900 0.034 0.000 1.171 168 G CA 0.843 45.963 45.100 0.034 0.000 0.775 168 G HN 0.424 nan 8.290 nan 0.000 0.543 169 I N 0.310 120.894 120.570 0.024 0.000 2.163 169 I HA -0.182 3.963 4.170 -0.042 0.000 0.243 169 I C 2.817 178.974 176.117 0.068 0.000 1.085 169 I CA 1.521 62.811 61.300 -0.017 0.000 1.347 169 I CB -0.227 37.632 38.000 -0.235 0.000 1.044 169 I HN 0.129 nan 8.210 nan 0.000 0.408 170 R N 1.197 121.717 120.500 0.034 0.000 2.105 170 R HA -0.189 4.126 4.340 -0.042 0.000 0.239 170 R C 1.900 178.248 176.300 0.080 0.000 1.135 170 R CA 1.887 58.023 56.100 0.059 0.000 0.967 170 R CB -0.167 30.152 30.300 0.031 0.000 0.861 170 R HN 0.335 nan 8.270 nan 0.000 0.442 171 N N -1.069 117.658 118.700 0.045 0.000 2.457 171 N HA 0.029 4.744 4.740 -0.042 0.000 0.180 171 N C 0.734 176.232 175.510 -0.020 0.000 1.050 171 N CA 1.358 54.417 53.050 0.015 0.000 0.906 171 N CB 0.949 39.432 38.487 -0.007 0.000 0.968 171 N HN 0.539 nan 8.380 nan 0.000 0.445 172 G N -0.617 108.164 108.800 -0.031 0.000 2.234 172 G HA2 -0.149 3.786 3.960 -0.042 0.000 0.153 172 G HA3 -0.149 3.786 3.960 -0.042 0.000 0.153 172 G C -0.210 174.409 174.900 -0.469 0.000 1.013 172 G CA -0.543 44.383 45.100 -0.289 0.000 0.712 172 G HN 0.187 nan 8.290 nan 0.000 0.491 173 L N 2.154 123.268 121.223 -0.181 0.000 2.384 173 L HA 0.511 4.827 4.340 -0.042 0.000 0.258 173 L C 0.214 177.273 176.870 0.315 0.000 1.266 173 L CA -0.633 54.132 54.840 -0.125 0.000 1.162 173 L CB -0.820 41.104 42.059 -0.225 0.000 1.375 173 L HN 0.407 nan 8.230 nan 0.000 0.420 174 Y N -0.768 119.702 120.300 0.283 0.000 2.581 174 Y HA 0.908 5.433 4.550 -0.042 0.000 0.337 174 Y C -0.195 175.658 175.900 -0.079 0.000 1.108 174 Y CA -1.369 56.826 58.100 0.158 0.000 1.033 174 Y CB 1.419 39.922 38.460 0.071 0.000 1.318 174 Y HN 0.118 nan 8.280 nan 0.000 0.459 175 G N 0.774 109.326 108.800 -0.414 0.000 2.576 175 G HA2 0.653 4.588 3.960 -0.042 0.000 0.290 175 G HA3 0.653 4.588 3.960 -0.042 0.000 0.290 175 G C -3.680 170.862 174.900 -0.597 0.000 1.442 175 G CA -1.762 42.978 45.100 -0.600 0.000 0.792 175 G HN 0.492 nan 8.290 nan 0.000 0.491 176 P HA 0.613 nan 4.420 nan 0.000 0.290 176 P C -0.876 176.551 177.300 0.212 0.000 1.275 176 P CA -0.645 62.471 63.100 0.026 0.000 0.841 176 P CB 2.386 34.087 31.700 0.003 0.000 1.042 177 V N 3.687 123.747 119.914 0.242 0.000 2.588 177 V HA 0.455 4.550 4.120 -0.042 0.000 0.304 177 V C 0.240 176.458 176.094 0.206 0.000 1.042 177 V CA -0.594 61.872 62.300 0.277 0.000 0.877 177 V CB 1.930 33.924 31.823 0.284 0.000 0.996 177 V HN 0.409 nan 8.190 nan 0.000 0.425 178 I N 4.101 124.751 120.570 0.133 0.000 2.406 178 I HA 0.533 4.678 4.170 -0.042 0.000 0.290 178 I C -0.811 175.321 176.117 0.025 0.000 0.999 178 I CA -0.885 60.417 61.300 0.003 0.000 1.124 178 I CB 2.220 40.175 38.000 -0.075 0.000 1.289 178 I HN 0.285 nan 8.210 nan 0.000 0.441 179 V N 6.454 126.377 119.914 0.015 0.000 2.384 179 V HA 0.471 4.566 4.120 -0.042 0.000 0.287 179 V C 0.060 176.111 176.094 -0.072 0.000 1.020 179 V CA -0.821 61.492 62.300 0.021 0.000 0.850 179 V CB 1.420 33.308 31.823 0.109 0.000 0.987 179 V HN 0.602 nan 8.190 nan 0.000 0.436 180 R N 3.262 123.723 120.500 -0.064 0.000 2.428 180 R HA 0.525 4.840 4.340 -0.042 0.000 0.294 180 R C -0.078 176.194 176.300 -0.045 0.000 1.000 180 R CA -0.739 55.316 56.100 -0.076 0.000 0.960 180 R CB 1.649 31.916 30.300 -0.056 0.000 1.076 180 R HN 0.696 nan 8.270 nan 0.000 0.475 181 R N 1.344 121.820 120.500 -0.039 0.000 2.459 181 R HA 0.119 4.434 4.340 -0.042 0.000 0.281 181 R C -0.145 176.152 176.300 -0.004 0.000 1.050 181 R CA -0.489 55.604 56.100 -0.012 0.000 1.055 181 R CB 0.865 31.169 30.300 0.006 0.000 1.045 181 R HN 0.438 nan 8.270 nan 0.000 0.495 182 K N 2.334 122.737 120.400 0.006 0.000 2.491 182 K HA -0.044 4.251 4.320 -0.042 0.000 0.279 182 K C 0.345 176.954 176.600 0.015 0.000 1.026 182 K CA 1.547 57.840 56.287 0.010 0.000 1.070 182 K CB 0.035 32.544 32.500 0.017 0.000 0.887 182 K HN 0.880 nan 8.250 nan 0.000 0.481 183 G N 3.153 111.959 108.800 0.010 0.000 2.195 183 G HA2 -0.213 3.722 3.960 -0.042 0.000 0.246 183 G HA3 -0.213 3.722 3.960 -0.042 0.000 0.246 183 G C -0.283 174.623 174.900 0.011 0.000 0.984 183 G CA 0.111 45.218 45.100 0.013 0.000 0.633 183 G HN 0.729 nan 8.290 nan 0.000 0.525 184 D N 0.553 120.955 120.400 0.004 0.000 2.443 184 D HA 0.379 4.994 4.640 -0.042 0.000 0.239 184 D C 1.087 177.389 176.300 0.003 0.000 1.136 184 D CA 0.064 54.064 54.000 -0.000 0.000 0.879 184 D CB 1.363 42.149 40.800 -0.022 0.000 1.195 184 D HN 0.226 nan 8.370 nan 0.000 0.443 185 V N 3.345 123.266 119.914 0.012 0.000 2.572 185 V HA 0.097 4.192 4.120 -0.042 0.000 0.291 185 V C 0.658 176.755 176.094 0.006 0.000 1.039 185 V CA -0.288 62.021 62.300 0.014 0.000 1.055 185 V CB 0.314 32.153 31.823 0.026 0.000 0.969 185 V HN 0.264 nan 8.190 nan 0.000 0.482 186 L N 7.525 128.748 121.223 0.001 0.000 2.322 186 L HA 0.568 4.883 4.340 -0.042 0.000 0.279 186 L C -2.021 174.843 176.870 -0.011 0.000 1.036 186 L CA -1.566 53.268 54.840 -0.009 0.000 0.807 186 L CB 2.037 44.090 42.059 -0.010 0.000 1.226 186 L HN 0.489 nan 8.230 nan 0.000 0.433 187 P HA 0.239 nan 4.420 nan 0.000 0.283 187 P C -0.591 176.687 177.300 -0.037 0.000 1.278 187 P CA -0.543 62.534 63.100 -0.038 0.000 0.834 187 P CB 1.589 33.240 31.700 -0.081 0.000 1.150 188 D N -0.552 119.831 120.400 -0.029 0.000 2.183 188 D HA 0.106 4.721 4.640 -0.042 0.000 0.203 188 D C 0.631 176.899 176.300 -0.053 0.000 0.969 188 D CA 1.355 55.343 54.000 -0.019 0.000 0.842 188 D CB 0.180 40.987 40.800 0.011 0.000 0.957 188 D HN 0.512 nan 8.370 nan 0.000 0.484 189 A N -0.653 122.096 122.820 -0.119 0.000 2.604 189 A HA 0.561 4.856 4.320 -0.042 0.000 0.295 189 A C -0.988 176.354 177.584 -0.402 0.000 1.067 189 A CA -0.589 51.306 52.037 -0.237 0.000 0.683 189 A CB 1.713 20.566 19.000 -0.245 0.000 1.281 189 A HN -0.097 nan 8.150 nan 0.000 0.407 190 T N 2.513 116.783 114.554 -0.474 0.000 2.812 190 T HA 0.639 4.964 4.350 -0.042 0.000 0.282 190 T C -1.011 173.296 174.700 -0.655 0.000 0.990 190 T CA -0.304 61.497 62.100 -0.498 0.000 0.960 190 T CB 0.573 69.285 68.868 -0.259 0.000 0.948 190 T HN 0.577 nan 8.240 nan 0.000 0.438 191 H N 1.345 120.149 119.070 -0.443 0.000 2.524 191 H HA 0.476 5.007 4.556 -0.042 0.000 0.353 191 H C -0.299 174.675 175.328 -0.590 0.000 1.136 191 H CA -0.573 55.125 56.048 -0.583 0.000 1.193 191 H CB 1.733 30.789 29.762 -1.177 0.000 1.558 191 H HN 0.435 nan 8.280 nan 0.000 0.515 192 T N 4.137 118.533 114.554 -0.264 0.000 2.758 192 T HA 0.457 4.782 4.350 -0.042 0.000 0.285 192 T C 0.678 175.266 174.700 -0.186 0.000 0.981 192 T CA -0.520 61.428 62.100 -0.253 0.000 0.965 192 T CB 0.374 69.176 68.868 -0.110 0.000 0.927 192 T HN 0.335 nan 8.240 nan 0.000 0.448 193 I N 3.597 123.962 120.570 -0.343 0.000 2.382 193 I HA 0.439 4.584 4.170 -0.042 0.000 0.286 193 I C -0.683 175.251 176.117 -0.305 0.000 1.002 193 I CA -0.977 60.184 61.300 -0.231 0.000 1.135 193 I CB 1.751 39.520 38.000 -0.385 0.000 1.288 193 I HN 0.257 nan 8.210 nan 0.000 0.448 194 V N 6.439 126.301 119.914 -0.086 0.000 2.409 194 V HA 0.372 4.467 4.120 -0.042 0.000 0.291 194 V C -0.460 175.682 176.094 0.080 0.000 1.020 194 V CA -0.580 61.629 62.300 -0.151 0.000 0.848 194 V CB 1.582 33.299 31.823 -0.177 0.000 0.990 194 V HN 0.348 nan 8.190 nan 0.000 0.430 195 F N 3.742 123.572 119.950 -0.198 0.000 2.405 195 F HA 0.409 4.912 4.527 -0.040 0.000 0.358 195 F C 0.575 176.264 175.800 -0.185 0.000 1.151 195 F CA -1.100 56.755 58.000 -0.240 0.000 1.161 195 F CB 0.349 39.080 39.000 -0.448 0.000 1.245 195 F HN 0.485 nan 8.300 nan 0.000 0.545 196 N N 4.149 122.880 118.700 0.051 0.000 2.476 196 N HA 0.204 4.919 4.740 -0.042 0.000 0.257 196 N C 0.233 175.808 175.510 0.109 0.000 0.970 196 N CA 0.007 53.080 53.050 0.037 0.000 0.938 196 N CB 0.532 39.002 38.487 -0.027 0.000 1.144 196 N HN 0.519 nan 8.380 nan 0.000 0.500 197 D N 1.483 122.002 120.400 0.198 0.000 3.899 197 D HA -0.283 4.332 4.640 -0.042 0.000 0.146 197 D C 0.394 176.876 176.300 0.304 0.000 0.820 197 D CA 1.313 55.509 54.000 0.327 0.000 1.056 197 D CB -0.348 40.582 40.800 0.216 0.000 0.474 197 D HN 0.504 nan 8.370 nan 0.000 0.457 198 M N 1.150 120.816 119.600 0.109 0.000 2.637 198 M HA 0.138 4.593 4.480 -0.042 0.000 0.286 198 M C 0.501 176.710 176.300 -0.151 0.000 1.246 198 M CA 0.267 55.486 55.300 -0.135 0.000 0.978 198 M CB -0.422 32.038 32.600 -0.233 0.000 1.417 198 M HN 0.371 nan 8.290 nan 0.000 0.487 199 T N -1.707 112.797 114.554 -0.083 0.000 2.924 199 T HA 0.768 5.093 4.350 -0.042 0.000 0.291 199 T C -0.261 174.419 174.700 -0.033 0.000 1.045 199 T CA -0.703 61.362 62.100 -0.058 0.000 1.015 199 T CB 2.242 71.123 68.868 0.021 0.000 1.103 199 T HN 0.166 nan 8.240 nan 0.000 0.496 200 I N 2.727 123.313 120.570 0.026 0.000 2.312 200 I HA 0.321 4.466 4.170 -0.042 0.000 0.290 200 I C -0.095 176.132 176.117 0.183 0.000 1.008 200 I CA -0.814 60.595 61.300 0.183 0.000 1.226 200 I CB 0.781 38.938 38.000 0.260 0.000 1.371 200 I HN 0.722 nan 8.210 nan 0.000 0.468 201 N N 4.666 123.506 118.700 0.232 0.000 2.721 201 N HA -0.255 4.460 4.740 -0.042 0.000 0.249 201 N C 0.180 175.822 175.510 0.220 0.000 1.072 201 N CA 0.937 54.151 53.050 0.274 0.000 0.710 201 N CB -1.376 37.243 38.487 0.221 0.000 0.993 201 N HN 0.802 nan 8.380 nan 0.000 0.547 202 N N -2.162 116.664 118.700 0.210 0.000 2.778 202 N HA -0.238 4.477 4.740 -0.042 0.000 0.249 202 N C -0.343 175.211 175.510 0.073 0.000 1.069 202 N CA 1.367 54.500 53.050 0.139 0.000 0.831 202 N CB -0.637 37.931 38.487 0.136 0.000 1.142 202 N HN 0.560 nan 8.380 nan 0.000 0.573 203 R N 0.925 121.462 120.500 0.062 0.000 2.582 203 R HA 0.250 4.565 4.340 -0.042 0.000 0.271 203 R C 0.517 176.818 176.300 0.001 0.000 1.078 203 R CA -0.318 55.797 56.100 0.026 0.000 1.127 203 R CB 0.735 31.048 30.300 0.021 0.000 1.038 203 R HN 0.132 nan 8.270 nan 0.000 0.500 204 K N 2.194 122.592 120.400 -0.005 0.000 2.336 204 K HA 0.061 4.356 4.320 -0.042 0.000 0.262 204 K C -2.167 174.409 176.600 -0.039 0.000 0.992 204 K CA -1.141 55.138 56.287 -0.015 0.000 0.927 204 K CB 0.013 32.511 32.500 -0.003 0.000 0.956 204 K HN 0.278 nan 8.250 nan 0.000 0.495 205 P HA -0.051 nan 4.420 nan 0.000 0.264 205 P C -1.099 176.162 177.300 -0.065 0.000 1.183 205 P CA 0.602 63.616 63.100 -0.144 0.000 0.763 205 P CB 0.215 31.851 31.700 -0.106 0.000 0.807 206 H N -0.591 118.434 119.070 -0.075 0.000 2.862 206 H HA -0.138 4.393 4.556 -0.042 0.000 0.290 206 H C 0.217 175.499 175.328 -0.076 0.000 1.211 206 H CA 1.253 57.251 56.048 -0.084 0.000 1.140 206 H CB -2.304 27.413 29.762 -0.076 0.000 1.341 206 H HN 0.499 nan 8.280 nan 0.000 0.392 207 T N -2.563 111.989 114.554 -0.003 0.000 3.331 207 T HA 0.545 4.870 4.350 -0.042 0.000 0.282 207 T C 1.237 175.909 174.700 -0.046 0.000 1.010 207 T CA 0.379 62.469 62.100 -0.018 0.000 0.928 207 T CB 0.757 69.617 68.868 -0.013 0.000 1.154 207 T HN 1.149 nan 8.240 nan 0.000 0.516 208 G N 2.650 111.411 108.800 -0.065 0.000 2.512 208 G HA2 -0.125 3.810 3.960 -0.042 0.000 0.254 208 G HA3 -0.125 3.810 3.960 -0.042 0.000 0.254 208 G C -2.713 172.178 174.900 -0.013 0.000 1.199 208 G CA -0.414 44.639 45.100 -0.077 0.000 0.941 208 G HN 0.596 nan 8.290 nan 0.000 0.569 209 P HA 0.406 nan 4.420 nan 0.000 0.274 209 P C -1.023 176.068 177.300 -0.349 0.000 1.237 209 P CA -0.050 62.916 63.100 -0.223 0.000 0.793 209 P CB 0.796 32.288 31.700 -0.347 0.000 0.977 210 D N 0.599 120.723 120.400 -0.460 0.000 2.198 210 D HA 0.527 5.142 4.640 -0.042 0.000 0.247 210 D C -0.438 175.466 176.300 -0.660 0.000 1.010 210 D CA 0.136 53.921 54.000 -0.359 0.000 0.880 210 D CB 0.748 41.458 40.800 -0.150 0.000 1.209 210 D HN 0.194 nan 8.370 nan 0.000 0.451 211 F N 0.139 120.111 119.950 0.037 0.000 2.577 211 F HA 0.381 4.884 4.527 -0.040 0.000 0.318 211 F C 0.605 176.424 175.800 0.032 0.000 1.065 211 F CA -0.842 57.086 58.000 -0.120 0.000 0.929 211 F CB 1.837 40.572 39.000 -0.441 0.000 1.237 211 F HN -0.001 nan 8.300 nan 0.000 0.468 212 E N 1.099 121.417 120.200 0.196 0.000 2.256 212 E HA 0.848 5.173 4.350 -0.042 0.000 0.267 212 E C -1.131 175.579 176.600 0.184 0.000 0.892 212 E CA -1.190 55.294 56.400 0.140 0.000 0.775 212 E CB 2.707 32.456 29.700 0.082 0.000 1.207 212 E HN 0.692 nan 8.360 nan 0.000 0.420 213 A N 1.377 124.250 122.820 0.089 0.000 2.593 213 A HA 0.727 5.022 4.320 -0.042 0.000 0.290 213 A C -0.909 176.698 177.584 0.038 0.000 1.126 213 A CA -0.649 51.452 52.037 0.107 0.000 0.695 213 A CB 2.000 21.100 19.000 0.167 0.000 1.290 213 A HN 0.427 nan 8.150 nan 0.000 0.414 214 T N 0.560 115.151 114.554 0.062 0.000 2.888 214 T HA 0.494 4.819 4.350 -0.042 0.000 0.284 214 T C -0.060 174.679 174.700 0.066 0.000 1.017 214 T CA -0.371 61.761 62.100 0.053 0.000 1.022 214 T CB 1.423 70.324 68.868 0.056 0.000 1.013 214 T HN 0.678 nan 8.240 nan 0.000 0.465 215 V N 2.924 122.880 119.914 0.070 0.000 2.625 215 V HA 0.244 4.339 4.120 -0.042 0.000 0.305 215 V C 1.630 177.774 176.094 0.084 0.000 1.055 215 V CA 2.066 64.419 62.300 0.090 0.000 1.209 215 V CB -0.069 31.809 31.823 0.092 0.000 0.877 215 V HN 1.302 nan 8.190 nan 0.000 0.489 216 G N 3.864 112.721 108.800 0.096 0.000 2.234 216 G HA2 -0.191 3.744 3.960 -0.042 0.000 0.235 216 G HA3 -0.191 3.744 3.960 -0.042 0.000 0.235 216 G C -0.041 174.910 174.900 0.086 0.000 0.997 216 G CA 0.026 45.176 45.100 0.085 0.000 0.623 216 G HN 0.687 nan 8.290 nan 0.000 0.514 217 D N 0.480 120.938 120.400 0.096 0.000 2.443 217 D HA 0.336 4.952 4.640 -0.042 0.000 0.239 217 D C 0.889 177.248 176.300 0.099 0.000 1.136 217 D CA 0.060 54.116 54.000 0.094 0.000 0.879 217 D CB 0.589 41.458 40.800 0.114 0.000 1.195 217 D HN 0.453 nan 8.370 nan 0.000 0.443 218 R N 2.016 122.556 120.500 0.067 0.000 2.220 218 R HA 0.317 4.632 4.340 -0.042 0.000 0.340 218 R C -1.270 175.039 176.300 0.015 0.000 1.076 218 R CA -0.445 55.685 56.100 0.050 0.000 0.920 218 R CB 0.139 30.459 30.300 0.033 0.000 1.062 218 R HN 0.131 nan 8.270 nan 0.000 0.469 219 V N 4.339 124.259 119.914 0.010 0.000 2.435 219 V HA 0.265 4.360 4.120 -0.042 0.000 0.290 219 V C -0.057 175.905 176.094 -0.220 0.000 1.030 219 V CA -0.690 61.564 62.300 -0.078 0.000 0.881 219 V CB 1.509 33.337 31.823 0.008 0.000 0.983 219 V HN 0.748 nan 8.190 nan 0.000 0.445 220 E N 4.569 124.573 120.200 -0.325 0.000 2.166 220 E HA 0.534 4.859 4.350 -0.042 0.000 0.275 220 E C -1.408 174.787 176.600 -0.675 0.000 0.941 220 E CA -0.670 55.466 56.400 -0.441 0.000 0.784 220 E CB 1.286 30.817 29.700 -0.282 0.000 1.115 220 E HN 0.490 nan 8.360 nan 0.000 0.399 221 I N 4.591 124.525 120.570 -1.060 0.000 2.433 221 I HA 0.283 4.428 4.170 -0.042 0.000 0.292 221 I C -0.546 174.828 176.117 -1.239 0.000 1.001 221 I CA -0.908 59.656 61.300 -1.226 0.000 1.119 221 I CB 1.566 38.569 38.000 -1.661 0.000 1.289 221 I HN 0.354 nan 8.210 nan 0.000 0.438 222 V N 6.673 126.031 119.914 -0.928 0.000 2.384 222 V HA 0.456 4.551 4.120 -0.042 0.000 0.287 222 V C 0.112 175.653 176.094 -0.921 0.000 1.020 222 V CA -0.505 61.290 62.300 -0.841 0.000 0.850 222 V CB 1.915 33.479 31.823 -0.433 0.000 0.987 222 V HN 0.610 nan 8.190 nan 0.000 0.436 223 M N 6.981 125.865 119.600 -1.194 0.000 2.134 223 M HA 0.617 5.072 4.480 -0.042 0.000 0.310 223 M C -1.426 174.282 176.300 -0.987 0.000 0.966 223 M CA -0.301 54.211 55.300 -1.314 0.000 0.922 223 M CB 1.155 32.492 32.600 -2.106 0.000 1.537 223 M HN 0.543 nan 8.290 nan 0.000 0.424 224 I N 2.883 123.014 120.570 -0.731 0.000 2.569 224 I HA 0.501 4.646 4.170 -0.042 0.000 0.296 224 I C -0.147 175.643 176.117 -0.546 0.000 1.028 224 I CA -0.497 60.421 61.300 -0.636 0.000 1.082 224 I CB 2.679 40.309 38.000 -0.616 0.000 1.264 224 I HN 0.509 nan 8.210 nan 0.000 0.429 225 T N 3.325 117.573 114.554 -0.509 0.000 2.863 225 T HA 0.561 4.886 4.350 -0.042 0.000 0.285 225 T C -0.887 173.540 174.700 -0.455 0.000 1.009 225 T CA -0.622 61.310 62.100 -0.281 0.000 0.989 225 T CB 1.269 70.135 68.868 -0.002 0.000 1.004 225 T HN 0.392 nan 8.240 nan 0.000 0.455 226 H N -0.310 118.684 119.070 -0.127 0.000 2.980 226 H HA 0.685 5.217 4.556 -0.041 0.000 0.367 226 H C 0.527 175.825 175.328 -0.049 0.000 1.206 226 H CA 0.485 56.444 56.048 -0.149 0.000 1.126 226 H CB 1.909 31.499 29.762 -0.287 0.000 1.838 226 H HN 0.974 nan 8.280 nan 0.000 0.552 227 G N 1.381 110.241 108.800 0.101 0.000 2.715 227 G HA2 -0.261 3.674 3.960 -0.042 0.000 0.221 227 G HA3 -0.261 3.674 3.960 -0.042 0.000 0.221 227 G C 0.445 175.286 174.900 -0.098 0.000 1.204 227 G CA 0.519 45.615 45.100 -0.006 0.000 1.063 227 G HN 0.527 nan 8.290 nan 0.000 0.586 228 E N -0.831 119.197 120.200 -0.287 0.000 2.434 228 E HA 0.371 4.696 4.350 -0.042 0.000 0.207 228 E C 0.080 176.402 176.600 -0.464 0.000 0.929 228 E CA 0.260 56.369 56.400 -0.486 0.000 1.001 228 E CB 0.273 29.476 29.700 -0.828 0.000 1.016 228 E HN 0.475 nan 8.360 nan 0.000 0.502 229 Y N -0.068 120.234 120.300 0.004 0.000 2.487 229 Y HA 0.333 4.857 4.550 -0.042 0.000 0.337 229 Y C -0.160 175.624 175.900 -0.192 0.000 1.076 229 Y CA -1.713 56.310 58.100 -0.128 0.000 1.115 229 Y CB 0.470 38.757 38.460 -0.287 0.000 1.235 229 Y HN -0.042 nan 8.280 nan 0.000 0.468 230 Y N 0.736 121.035 120.300 -0.002 0.000 2.301 230 Y HA 0.616 5.141 4.550 -0.042 0.000 0.328 230 Y C -0.624 175.150 175.900 -0.210 0.000 1.242 230 Y CA -0.660 57.425 58.100 -0.024 0.000 1.323 230 Y CB 0.653 39.133 38.460 0.032 0.000 1.266 230 Y HN 0.565 nan 8.280 nan 0.000 0.527 231 H N 0.600 119.803 119.070 0.222 0.000 2.977 231 H HA 0.423 4.954 4.556 -0.042 0.000 0.350 231 H C -1.113 174.460 175.328 0.408 0.000 1.238 231 H CA -0.566 55.608 56.048 0.210 0.000 1.124 231 H CB 2.108 32.163 29.762 0.490 0.000 1.866 231 H HN 0.769 nan 8.280 nan 0.000 0.550 232 T N -0.734 114.143 114.554 0.539 0.000 2.864 232 T HA 0.341 4.666 4.350 -0.042 0.000 0.299 232 T C -0.600 174.468 174.700 0.614 0.000 1.011 232 T CA -0.733 61.663 62.100 0.494 0.000 0.975 232 T CB 0.360 69.428 68.868 0.334 0.000 0.962 232 T HN 0.329 nan 8.240 nan 0.000 0.448 233 F N 4.241 124.491 119.950 0.499 0.000 2.438 233 F HA 0.535 5.036 4.527 -0.042 0.000 0.356 233 F C 0.013 176.112 175.800 0.498 0.000 1.099 233 F CA -0.187 58.113 58.000 0.501 0.000 1.185 233 F CB 0.440 39.638 39.000 0.329 0.000 1.115 233 F HN 0.846 nan 8.300 nan 0.000 0.526 234 H N 6.733 125.573 119.070 -0.383 0.000 2.679 234 H HA 0.525 5.056 4.556 -0.042 0.000 0.360 234 H C -1.450 173.652 175.328 -0.377 0.000 1.105 234 H CA -1.096 54.796 56.048 -0.260 0.000 1.196 234 H CB 1.282 30.962 29.762 -0.136 0.000 1.636 234 H HN 0.710 nan 8.280 nan 0.000 0.531 235 M N 4.405 123.696 119.600 -0.514 0.000 2.243 235 M HA 0.262 4.717 4.480 -0.042 0.000 0.324 235 M C -0.468 175.698 176.300 -0.224 0.000 1.031 235 M CA -0.582 54.573 55.300 -0.242 0.000 0.949 235 M CB 1.599 34.266 32.600 0.111 0.000 1.615 235 M HN 0.657 nan 8.290 nan 0.000 0.430 236 H N 0.992 119.985 119.070 -0.129 0.000 2.848 236 H HA 0.148 4.679 4.556 -0.042 0.000 0.341 236 H C 1.134 176.589 175.328 0.211 0.000 1.060 236 H CA 0.957 57.107 56.048 0.171 0.000 1.444 236 H CB 0.784 30.823 29.762 0.461 0.000 1.446 236 H HN 1.070 nan 8.280 nan 0.000 0.583 237 G N 2.353 111.176 108.800 0.038 0.000 2.205 237 G HA2 -0.253 3.682 3.960 -0.042 0.000 0.261 237 G HA3 -0.253 3.682 3.960 -0.042 0.000 0.261 237 G C -0.292 174.049 174.900 -0.931 0.000 0.980 237 G CA 0.370 45.028 45.100 -0.738 0.000 0.632 237 G HN 0.796 nan 8.290 nan 0.000 0.533 238 H N -1.298 117.691 119.070 -0.136 0.000 2.961 238 H HA 0.881 5.412 4.556 -0.042 0.000 0.371 238 H C 0.052 175.428 175.328 0.080 0.000 1.190 238 H CA -0.722 55.316 56.048 -0.017 0.000 1.138 238 H CB 1.527 31.328 29.762 0.064 0.000 1.816 238 H HN 0.303 nan 8.280 nan 0.000 0.551 239 R N 0.385 120.999 120.500 0.190 0.000 2.799 239 R HA 0.609 4.924 4.340 -0.042 0.000 0.270 239 R C -1.613 174.782 176.300 0.157 0.000 1.010 239 R CA -0.991 55.131 56.100 0.037 0.000 0.916 239 R CB 1.827 32.062 30.300 -0.108 0.000 1.228 239 R HN 0.799 nan 8.270 nan 0.000 0.469 240 W N -0.829 120.346 121.300 -0.209 0.000 3.025 240 W HA 0.835 5.469 4.660 -0.044 0.000 0.343 240 W C -1.537 174.896 176.519 -0.142 0.000 1.246 240 W CA -1.427 55.800 57.345 -0.198 0.000 1.178 240 W CB 0.782 29.975 29.460 -0.445 0.000 1.463 240 W HN 0.689 nan 8.180 nan 0.000 0.578 241 A N 1.571 124.434 122.820 0.072 0.000 2.331 241 A HA 0.340 4.635 4.320 -0.042 0.000 0.283 241 A C -0.445 177.165 177.584 0.043 0.000 1.142 241 A CA -0.311 51.718 52.037 -0.015 0.000 0.812 241 A CB 0.534 19.562 19.000 0.047 0.000 1.074 241 A HN 0.602 nan 8.150 nan 0.000 0.497 242 D N 1.892 122.242 120.400 -0.084 0.000 2.608 242 D HA 0.189 4.804 4.640 -0.042 0.000 0.224 242 D C 0.035 176.340 176.300 0.009 0.000 1.123 242 D CA 0.265 54.238 54.000 -0.045 0.000 1.030 242 D CB -0.428 40.287 40.800 -0.141 0.000 1.093 242 D HN 0.650 nan 8.370 nan 0.000 0.497 243 N N -0.560 118.185 118.700 0.076 0.000 3.418 243 N HA 0.192 4.907 4.740 -0.042 0.000 0.316 243 N C 0.912 176.486 175.510 0.106 0.000 1.601 243 N CA -0.767 52.323 53.050 0.066 0.000 0.805 243 N CB 0.660 39.177 38.487 0.050 0.000 1.873 243 N HN -0.039 nan 8.380 nan 0.000 0.615 244 R N -0.834 119.719 120.500 0.087 0.000 2.080 244 R HA -0.122 4.193 4.340 -0.042 0.000 0.236 244 R C 1.201 177.612 176.300 0.183 0.000 1.137 244 R CA 2.851 59.007 56.100 0.093 0.000 0.943 244 R CB -0.784 29.546 30.300 0.051 0.000 0.846 244 R HN 0.839 nan 8.270 nan 0.000 0.431 245 T N -3.829 110.829 114.554 0.174 0.000 3.065 245 T HA 0.225 4.550 4.350 -0.042 0.000 0.252 245 T C 1.302 176.162 174.700 0.268 0.000 1.099 245 T CA 0.514 62.756 62.100 0.236 0.000 1.063 245 T CB 0.639 69.588 68.868 0.135 0.000 0.948 245 T HN 0.522 nan 8.240 nan 0.000 0.506 246 G N 1.316 110.269 108.800 0.255 0.000 2.184 246 G HA2 -0.205 3.730 3.960 -0.042 0.000 0.264 246 G HA3 -0.205 3.730 3.960 -0.042 0.000 0.264 246 G C -0.035 175.019 174.900 0.256 0.000 0.975 246 G CA 0.271 45.567 45.100 0.326 0.000 0.642 246 G HN 0.662 nan 8.290 nan 0.000 0.536 247 I N 0.853 121.526 120.570 0.172 0.000 2.465 247 I HA 0.430 4.575 4.170 -0.042 0.000 0.291 247 I C 0.687 176.854 176.117 0.082 0.000 1.014 247 I CA -1.125 60.249 61.300 0.124 0.000 1.093 247 I CB 1.760 39.823 38.000 0.106 0.000 1.267 247 I HN -0.083 nan 8.210 nan 0.000 0.431 248 L N 4.493 125.751 121.223 0.058 0.000 2.456 248 L HA 0.102 4.417 4.340 -0.042 0.000 0.272 248 L C 1.720 178.608 176.870 0.029 0.000 1.189 248 L CA -0.019 54.840 54.840 0.033 0.000 0.846 248 L CB 0.993 43.061 42.059 0.015 0.000 1.111 248 L HN 0.768 nan 8.230 nan 0.000 0.475 249 T N -1.204 113.362 114.554 0.020 0.000 2.995 249 T HA 0.237 4.562 4.350 -0.042 0.000 0.269 249 T C 0.769 175.474 174.700 0.009 0.000 1.091 249 T CA 0.479 62.587 62.100 0.015 0.000 1.128 249 T CB 0.094 68.966 68.868 0.005 0.000 0.891 249 T HN 0.906 nan 8.240 nan 0.000 0.492 250 G N 1.239 110.042 108.800 0.005 0.000 2.351 250 G HA2 0.330 4.265 3.960 -0.042 0.000 0.279 250 G HA3 0.330 4.265 3.960 -0.042 0.000 0.279 250 G C -2.488 172.410 174.900 -0.004 0.000 1.297 250 G CA -0.251 44.850 45.100 0.002 0.000 0.886 250 G HN -0.068 nan 8.290 nan 0.000 0.493 251 P HA 0.111 nan 4.420 nan 0.000 0.226 251 P C 0.300 177.592 177.300 -0.013 0.000 1.153 251 P CA 1.140 64.234 63.100 -0.009 0.000 0.777 251 P CB 0.178 31.873 31.700 -0.008 0.000 0.794 252 D N -0.660 119.732 120.400 -0.014 0.000 2.349 252 D HA -0.002 4.613 4.640 -0.042 0.000 0.214 252 D C 0.238 176.526 176.300 -0.020 0.000 1.063 252 D CA 0.326 54.315 54.000 -0.018 0.000 0.847 252 D CB -0.011 40.777 40.800 -0.020 0.000 0.933 252 D HN 0.167 nan 8.370 nan 0.000 0.513 253 D N 1.975 122.365 120.400 -0.016 0.000 2.339 253 D HA 0.064 4.679 4.640 -0.042 0.000 0.241 253 D C -1.517 174.771 176.300 -0.021 0.000 1.183 253 D CA -1.690 52.300 54.000 -0.016 0.000 0.859 253 D CB 1.681 42.477 40.800 -0.008 0.000 1.067 253 D HN -0.007 nan 8.370 nan 0.000 0.484 254 P HA 0.072 nan 4.420 nan 0.000 0.257 254 P C -0.182 177.096 177.300 -0.038 0.000 1.281 254 P CA -0.305 62.776 63.100 -0.031 0.000 0.826 254 P CB 0.215 31.898 31.700 -0.029 0.000 1.237 255 S N 1.169 116.848 115.700 -0.035 0.000 2.558 255 S HA 0.040 4.485 4.470 -0.042 0.000 0.288 255 S C 0.619 175.178 174.600 -0.069 0.000 1.318 255 S CA -0.243 57.931 58.200 -0.045 0.000 1.056 255 S CB 0.502 63.683 63.200 -0.030 0.000 0.853 255 S HN 0.196 nan 8.310 nan 0.000 0.505 256 R N 1.806 122.251 120.500 -0.091 0.000 2.570 256 R HA 0.154 4.469 4.340 -0.042 0.000 0.277 256 R C -0.980 175.216 176.300 -0.172 0.000 1.039 256 R CA -0.103 55.922 56.100 -0.125 0.000 1.065 256 R CB 0.199 30.416 30.300 -0.138 0.000 0.964 256 R HN 0.427 nan 8.270 nan 0.000 0.428 257 V N 7.242 127.047 119.914 -0.182 0.000 2.407 257 V HA 0.339 4.434 4.120 -0.042 0.000 0.278 257 V C 0.384 176.278 176.094 -0.334 0.000 1.037 257 V CA -0.279 61.876 62.300 -0.243 0.000 0.900 257 V CB 0.866 32.593 31.823 -0.160 0.000 0.983 257 V HN 0.678 nan 8.190 nan 0.000 0.459 258 I N 1.389 121.620 120.570 -0.566 0.000 3.174 258 I HA 0.753 4.898 4.170 -0.042 0.000 0.313 258 I C -0.397 175.159 176.117 -0.935 0.000 1.155 258 I CA -0.833 60.075 61.300 -0.654 0.000 0.977 258 I CB 2.747 40.334 38.000 -0.689 0.000 1.248 258 I HN 0.531 nan 8.210 nan 0.000 0.453 259 D N 0.508 120.527 120.400 -0.635 0.000 2.556 259 D HA 0.258 4.873 4.640 -0.042 0.000 0.237 259 D C -0.652 175.643 176.300 -0.009 0.000 1.296 259 D CA -0.043 53.674 54.000 -0.472 0.000 0.807 259 D CB -0.093 40.681 40.800 -0.043 0.000 1.084 259 D HN 0.691 nan 8.370 nan 0.000 0.510 260 N N -0.040 118.594 118.700 -0.110 0.000 2.406 260 N HA 0.379 5.094 4.740 -0.042 0.000 0.283 260 N C -2.014 173.530 175.510 0.057 0.000 1.074 260 N CA -0.561 52.555 53.050 0.111 0.000 0.916 260 N CB 2.017 40.483 38.487 -0.035 0.000 1.639 260 N HN 0.032 nan 8.380 nan 0.000 0.485 261 K N 3.968 124.500 120.400 0.220 0.000 2.588 261 K HA 0.392 4.687 4.320 -0.042 0.000 0.250 261 K C -1.397 175.320 176.600 0.196 0.000 0.972 261 K CA -0.601 55.753 56.287 0.111 0.000 0.821 261 K CB 1.285 33.778 32.500 -0.011 0.000 1.249 261 K HN 0.580 nan 8.250 nan 0.000 0.442 262 I N 4.070 124.716 120.570 0.127 0.000 2.588 262 I HA 0.150 4.295 4.170 -0.042 0.000 0.283 262 I C -0.415 175.818 176.117 0.195 0.000 1.119 262 I CA 0.654 62.075 61.300 0.201 0.000 1.419 262 I CB 0.779 38.852 38.000 0.121 0.000 1.394 262 I HN 0.826 nan 8.210 nan 0.000 0.562 263 T N 3.052 117.785 114.554 0.299 0.000 2.903 263 T HA 0.811 5.136 4.350 -0.042 0.000 0.299 263 T C -0.408 174.461 174.700 0.282 0.000 1.093 263 T CA -0.595 61.661 62.100 0.260 0.000 1.002 263 T CB 1.770 70.816 68.868 0.296 0.000 1.127 263 T HN 0.762 nan 8.240 nan 0.000 0.488 264 G N 0.499 109.415 108.800 0.193 0.000 3.015 264 G HA2 0.740 4.675 3.960 -0.042 0.000 0.281 264 G HA3 0.740 4.675 3.960 -0.042 0.000 0.281 264 G C -3.217 171.741 174.900 0.096 0.000 1.386 264 G CA -2.055 43.153 45.100 0.178 0.000 0.959 264 G HN 0.642 nan 8.290 nan 0.000 0.522 265 P HA 0.268 nan 4.420 nan 0.000 0.261 265 P C 0.565 177.851 177.300 -0.024 0.000 1.183 265 P CA 1.870 64.977 63.100 0.013 0.000 0.761 265 P CB 1.129 32.854 31.700 0.043 0.000 0.785 266 A N 2.825 125.508 122.820 -0.228 0.000 3.201 266 A HA -0.188 4.107 4.320 -0.042 0.000 0.260 266 A C 0.466 177.938 177.584 -0.186 0.000 1.222 266 A CA 0.671 52.553 52.037 -0.259 0.000 1.124 266 A CB -2.463 16.630 19.000 0.156 0.000 1.155 266 A HN 0.467 nan 8.150 nan 0.000 0.924 267 D N 1.050 121.356 120.400 -0.155 0.000 2.382 267 D HA 0.512 5.127 4.640 -0.042 0.000 0.245 267 D C 0.574 176.745 176.300 -0.215 0.000 1.120 267 D CA 1.275 55.237 54.000 -0.063 0.000 0.890 267 D CB 1.186 42.008 40.800 0.036 0.000 1.201 267 D HN 0.890 nan 8.370 nan 0.000 0.433 268 S N 0.946 116.591 115.700 -0.092 0.000 2.547 268 S HA 0.799 5.244 4.470 -0.042 0.000 0.281 268 S C -0.748 173.834 174.600 -0.030 0.000 1.118 268 S CA -0.970 57.123 58.200 -0.178 0.000 0.947 268 S CB 1.078 64.203 63.200 -0.125 0.000 1.053 268 S HN 0.408 nan 8.310 nan 0.000 0.482 269 F N -0.661 119.112 119.950 -0.294 0.000 2.715 269 F HA 1.016 5.518 4.527 -0.042 0.000 0.318 269 F C -0.207 175.227 175.800 -0.610 0.000 1.141 269 F CA -0.657 57.164 58.000 -0.299 0.000 0.950 269 F CB 1.100 39.994 39.000 -0.176 0.000 1.374 269 F HN 0.971 nan 8.300 nan 0.000 0.477 270 G N 0.099 108.433 108.800 -0.777 0.000 2.660 270 G HA2 0.720 4.655 3.960 -0.042 0.000 0.290 270 G HA3 0.720 4.655 3.960 -0.042 0.000 0.290 270 G C -2.172 172.223 174.900 -0.843 0.000 1.432 270 G CA -0.694 43.419 45.100 -1.644 0.000 0.807 270 G HN 1.327 nan 8.290 nan 0.000 0.485 271 F N -2.162 117.282 119.950 -0.843 0.000 2.741 271 F HA 0.787 5.288 4.527 -0.043 0.000 0.313 271 F C -1.062 174.561 175.800 -0.295 0.000 1.153 271 F CA -1.340 56.420 58.000 -0.399 0.000 0.931 271 F CB 1.342 40.071 39.000 -0.453 0.000 1.335 271 F HN 0.497 nan 8.300 nan 0.000 0.460 272 Q N 2.202 122.057 119.800 0.093 0.000 2.353 272 Q HA 0.782 5.097 4.340 -0.042 0.000 0.268 272 Q C -1.043 175.073 176.000 0.193 0.000 1.045 272 Q CA -1.050 54.771 55.803 0.030 0.000 0.811 272 Q CB 3.323 32.081 28.738 0.032 0.000 1.305 272 Q HN 0.729 nan 8.270 nan 0.000 0.447 273 I N -1.745 118.911 120.570 0.144 0.000 2.785 273 I HA 0.549 4.694 4.170 -0.042 0.000 0.302 273 I C -0.687 175.527 176.117 0.162 0.000 1.069 273 I CA -1.429 59.994 61.300 0.206 0.000 1.045 273 I CB 1.646 39.803 38.000 0.263 0.000 1.236 273 I HN 0.408 nan 8.210 nan 0.000 0.429 274 I N 3.660 124.339 120.570 0.182 0.000 2.322 274 I HA 0.278 4.423 4.170 -0.042 0.000 0.292 274 I C 0.989 177.251 176.117 0.241 0.000 1.060 274 I CA -0.115 61.285 61.300 0.166 0.000 1.309 274 I CB 0.916 38.989 38.000 0.122 0.000 1.415 274 I HN 0.794 nan 8.210 nan 0.000 0.492 275 A N 4.912 127.882 122.820 0.251 0.000 2.548 275 A HA 0.404 4.699 4.320 -0.042 0.000 0.247 275 A C 1.404 179.141 177.584 0.255 0.000 1.067 275 A CA 0.657 52.878 52.037 0.307 0.000 0.757 275 A CB -0.337 18.792 19.000 0.216 0.000 0.996 275 A HN 1.323 nan 8.150 nan 0.000 0.504 276 G N 1.379 110.389 108.800 0.351 0.000 2.168 276 G HA2 -0.279 3.656 3.960 -0.042 0.000 0.263 276 G HA3 -0.279 3.656 3.960 -0.042 0.000 0.263 276 G C 0.211 175.138 174.900 0.045 0.000 0.977 276 G CA 0.584 45.774 45.100 0.149 0.000 0.659 276 G HN 1.150 nan 8.290 nan 0.000 0.533 277 E N 0.286 120.512 120.200 0.043 0.000 2.406 277 E HA 0.392 4.717 4.350 -0.042 0.000 0.258 277 E C 1.603 178.180 176.600 -0.038 0.000 1.043 277 E CA 0.804 57.218 56.400 0.023 0.000 0.929 277 E CB -0.444 29.288 29.700 0.053 0.000 0.969 277 E HN 1.442 nan 8.360 nan 0.000 0.462 278 G N 2.702 111.500 108.800 -0.003 0.000 2.189 278 G HA2 -0.342 3.593 3.960 -0.042 0.000 0.267 278 G HA3 -0.342 3.593 3.960 -0.042 0.000 0.267 278 G C 0.706 175.605 174.900 -0.001 0.000 0.975 278 G CA 0.712 45.809 45.100 -0.006 0.000 0.644 278 G HN 0.985 nan 8.290 nan 0.000 0.537 279 V N -3.839 116.075 119.914 0.000 0.000 3.408 279 V HA 0.685 4.780 4.120 -0.042 0.000 0.263 279 V C 1.519 177.775 176.094 0.269 0.000 1.503 279 V CA 1.238 63.583 62.300 0.076 0.000 1.046 279 V CB 0.244 31.962 31.823 -0.175 0.000 0.851 279 V HN 2.310 nan 8.190 nan 0.000 0.435 280 G N 0.880 109.809 108.800 0.214 0.000 2.725 280 G HA2 0.285 4.220 3.960 -0.042 0.000 0.220 280 G HA3 0.285 4.220 3.960 -0.042 0.000 0.220 280 G C 0.160 175.299 174.900 0.398 0.000 1.357 280 G CA -0.128 45.121 45.100 0.248 0.000 0.866 280 G HN 1.890 nan 8.290 nan 0.000 0.548 281 A N -0.624 122.353 122.820 0.262 0.000 2.366 281 A HA 0.962 5.257 4.320 -0.042 0.000 0.249 281 A C 1.136 178.789 177.584 0.115 0.000 1.084 281 A CA 1.308 53.479 52.037 0.223 0.000 0.794 281 A CB 0.684 19.743 19.000 0.099 0.000 1.034 281 A HN 2.808 nan 8.150 nan 0.000 0.491 282 G N -1.788 106.987 108.800 -0.043 0.000 2.340 282 G HA2 0.607 4.542 3.960 -0.042 0.000 0.298 282 G HA3 0.607 4.542 3.960 -0.042 0.000 0.298 282 G C -0.636 173.986 174.900 -0.463 0.000 1.498 282 G CA -0.062 44.745 45.100 -0.488 0.000 0.847 282 G HN 1.771 nan 8.290 nan 0.000 0.594 283 A N 0.192 122.776 122.820 -0.395 0.000 2.807 283 A HA 0.560 4.855 4.320 -0.042 0.000 0.307 283 A C -0.514 176.942 177.584 -0.213 0.000 1.532 283 A CA -0.310 51.587 52.037 -0.234 0.000 1.215 283 A CB -0.672 18.182 19.000 -0.244 0.000 1.127 283 A HN 0.569 nan 8.150 nan 0.000 0.543 284 W N 3.117 124.473 121.300 0.094 0.000 2.387 284 W HA 0.446 5.083 4.660 -0.039 0.000 0.310 284 W C 0.468 177.080 176.519 0.155 0.000 1.181 284 W CA -0.575 56.885 57.345 0.193 0.000 1.333 284 W CB 0.508 30.190 29.460 0.371 0.000 1.286 284 W HN 0.468 nan 8.180 nan 0.000 0.455 285 M N 4.253 123.927 119.600 0.122 0.000 2.249 285 M HA 0.092 4.547 4.480 -0.042 0.000 0.340 285 M C -0.282 176.076 176.300 0.097 0.000 1.166 285 M CA 0.045 55.303 55.300 -0.072 0.000 1.115 285 M CB 0.219 32.547 32.600 -0.453 0.000 1.606 285 M HN 0.452 nan 8.290 nan 0.000 0.448 286 Y N 0.889 121.235 120.300 0.077 0.000 2.499 286 Y HA 0.792 5.318 4.550 -0.041 0.000 0.347 286 Y C -0.826 175.152 175.900 0.130 0.000 0.987 286 Y CA -1.108 56.986 58.100 -0.009 0.000 1.044 286 Y CB 1.042 39.498 38.460 -0.006 0.000 1.245 286 Y HN 0.816 nan 8.280 nan 0.000 0.461 287 H N 0.180 119.263 119.070 0.021 0.000 2.987 287 H HA 0.420 4.951 4.556 -0.041 0.000 0.316 287 H C -1.624 173.847 175.328 0.237 0.000 1.380 287 H CA -1.515 54.546 56.048 0.022 0.000 1.160 287 H CB 0.541 30.245 29.762 -0.097 0.000 1.865 287 H HN 1.112 nan 8.280 nan 0.000 0.521 288 C N 1.774 121.226 119.300 0.253 0.000 2.644 288 C HA 0.135 4.570 4.460 -0.042 0.000 0.417 288 C C 1.261 176.470 174.990 0.365 0.000 1.304 288 C CA 0.078 59.260 59.018 0.273 0.000 2.035 288 C CB -0.628 27.119 27.740 0.012 0.000 2.673 288 C HN 0.991 nan 8.230 nan 0.000 0.602 289 H N 2.851 122.068 119.070 0.246 0.000 2.551 289 H HA 0.208 4.739 4.556 -0.042 0.000 0.271 289 H C 0.549 175.949 175.328 0.119 0.000 0.984 289 H CA 0.386 56.570 56.048 0.227 0.000 1.164 289 H CB 0.202 30.021 29.762 0.096 0.000 1.437 289 H HN 0.532 nan 8.280 nan 0.000 0.550 290 V N 3.471 123.479 119.914 0.157 0.000 2.509 290 V HA -0.106 3.989 4.120 -0.042 0.000 0.297 290 V C 1.451 177.523 176.094 -0.036 0.000 1.014 290 V CA 0.242 62.489 62.300 -0.088 0.000 1.127 290 V CB 1.142 32.561 31.823 -0.673 0.000 0.925 290 V HN 0.395 nan 8.190 nan 0.000 0.480 291 Q N 3.487 123.300 119.800 0.021 0.000 2.084 291 Q HA -0.145 4.170 4.340 -0.042 0.000 0.202 291 Q C 2.421 178.433 176.000 0.020 0.000 0.978 291 Q CA 1.890 57.721 55.803 0.046 0.000 0.844 291 Q CB -0.425 28.348 28.738 0.058 0.000 0.898 291 Q HN 1.013 nan 8.270 nan 0.000 0.426 292 S N -0.491 115.217 115.700 0.012 0.000 2.447 292 S HA -0.134 4.311 4.470 -0.042 0.000 0.233 292 S C 1.648 176.314 174.600 0.110 0.000 1.006 292 S CA 0.872 59.102 58.200 0.050 0.000 0.957 292 S CB -0.521 62.709 63.200 0.051 0.000 0.773 292 S HN 0.491 nan 8.310 nan 0.000 0.507 293 H N 1.634 120.650 119.070 -0.090 0.000 2.363 293 H HA -0.012 4.519 4.556 -0.042 0.000 0.301 293 H C 2.854 178.099 175.328 -0.139 0.000 1.074 293 H CA 1.233 57.204 56.048 -0.128 0.000 1.354 293 H CB -0.070 29.625 29.762 -0.112 0.000 1.397 293 H HN 0.691 nan 8.280 nan 0.000 0.516 294 S N 0.945 116.669 115.700 0.041 0.000 2.368 294 S HA -0.157 4.288 4.470 -0.042 0.000 0.224 294 S C 1.603 176.154 174.600 -0.081 0.000 1.029 294 S CA 1.424 59.584 58.200 -0.067 0.000 0.988 294 S CB -0.223 62.897 63.200 -0.134 0.000 0.838 294 S HN 0.290 nan 8.310 nan 0.000 0.462 295 D N 1.571 121.954 120.400 -0.029 0.000 2.182 295 D HA -0.014 4.601 4.640 -0.042 0.000 0.201 295 D C 1.677 178.002 176.300 0.042 0.000 0.986 295 D CA 1.142 55.152 54.000 0.017 0.000 0.847 295 D CB -0.306 40.503 40.800 0.015 0.000 0.942 295 D HN 0.482 nan 8.370 nan 0.000 0.467 296 M N -1.186 118.385 119.600 -0.048 0.000 2.495 296 M HA 0.181 4.636 4.480 -0.042 0.000 0.237 296 M C 0.925 177.018 176.300 -0.345 0.000 1.131 296 M CA 0.374 55.618 55.300 -0.095 0.000 1.032 296 M CB 1.056 33.595 32.600 -0.101 0.000 1.513 296 M HN 0.122 nan 8.290 nan 0.000 0.488 297 G N 0.274 108.721 108.800 -0.589 0.000 2.183 297 G HA2 -0.159 3.776 3.960 -0.042 0.000 0.168 297 G HA3 -0.159 3.776 3.960 -0.042 0.000 0.168 297 G C 0.204 174.794 174.900 -0.517 0.000 1.008 297 G CA -0.612 43.859 45.100 -1.049 0.000 0.677 297 G HN 0.356 nan 8.290 nan 0.000 0.498 298 M N 1.805 121.198 119.600 -0.345 0.000 3.596 298 M HA 0.429 4.884 4.480 -0.042 0.000 0.219 298 M C -0.318 175.852 176.300 -0.217 0.000 1.471 298 M CA 0.470 55.592 55.300 -0.297 0.000 1.644 298 M CB 0.255 32.627 32.600 -0.379 0.000 1.083 298 M HN -0.003 nan 8.290 nan 0.000 0.579 299 V N -0.401 119.366 119.914 -0.245 0.000 2.888 299 V HA 0.937 5.032 4.120 -0.042 0.000 0.309 299 V C 0.149 176.007 176.094 -0.394 0.000 1.114 299 V CA -0.830 61.304 62.300 -0.278 0.000 0.940 299 V CB 2.082 33.780 31.823 -0.209 0.000 1.021 299 V HN 0.691 nan 8.190 nan 0.000 0.426 300 G N 2.150 110.510 108.800 -0.734 0.000 2.827 300 G HA2 0.808 4.743 3.960 -0.042 0.000 0.296 300 G HA3 0.808 4.743 3.960 -0.042 0.000 0.296 300 G C -1.984 172.709 174.900 -0.345 0.000 1.362 300 G CA -0.754 44.020 45.100 -0.544 0.000 0.809 300 G HN 0.587 nan 8.290 nan 0.000 0.522 301 L N 0.014 121.266 121.223 0.049 0.000 2.386 301 L HA 0.515 4.830 4.340 -0.042 0.000 0.271 301 L C -1.359 175.797 176.870 0.476 0.000 0.993 301 L CA -0.787 54.174 54.840 0.201 0.000 0.819 301 L CB 2.550 44.628 42.059 0.032 0.000 1.294 301 L HN 0.441 nan 8.230 nan 0.000 0.414 302 F N 4.508 124.667 119.950 0.349 0.000 2.303 302 F HA 0.445 4.947 4.527 -0.042 0.000 0.368 302 F C -0.557 175.407 175.800 0.273 0.000 1.105 302 F CA -1.007 57.175 58.000 0.302 0.000 1.153 302 F CB 0.428 39.588 39.000 0.266 0.000 1.362 302 F HN 0.216 nan 8.300 nan 0.000 0.511 303 L N 7.241 128.506 121.223 0.070 0.000 2.312 303 L HA 0.316 4.631 4.340 -0.042 0.000 0.287 303 L C -0.524 176.257 176.870 -0.149 0.000 1.091 303 L CA -0.645 54.171 54.840 -0.040 0.000 0.846 303 L CB 0.550 42.600 42.059 -0.015 0.000 1.219 303 L HN 0.218 nan 8.230 nan 0.000 0.439 304 V N 4.125 123.958 119.914 -0.136 0.000 2.348 304 V HA 0.244 4.339 4.120 -0.042 0.000 0.270 304 V C 0.315 176.415 176.094 0.011 0.000 1.037 304 V CA -0.726 61.505 62.300 -0.116 0.000 0.872 304 V CB 1.127 32.930 31.823 -0.035 0.000 1.002 304 V HN 0.624 nan 8.190 nan 0.000 0.464 305 K N 3.744 124.148 120.400 0.007 0.000 2.118 305 K HA 0.486 4.781 4.320 -0.042 0.000 0.267 305 K C 0.001 176.627 176.600 0.042 0.000 0.991 305 K CA -0.740 55.561 56.287 0.024 0.000 0.916 305 K CB 1.523 34.035 32.500 0.020 0.000 1.041 305 K HN 0.524 nan 8.250 nan 0.000 0.455 306 K N 1.824 122.249 120.400 0.040 0.000 2.187 306 K HA 0.002 4.297 4.320 -0.042 0.000 0.247 306 K C -1.715 174.908 176.600 0.038 0.000 1.019 306 K CA -1.260 55.053 56.287 0.043 0.000 0.893 306 K CB 0.047 32.569 32.500 0.035 0.000 1.025 306 K HN 0.268 nan 8.250 nan 0.000 0.500 307 P HA -0.182 nan 4.420 nan 0.000 0.221 307 P C 0.158 177.475 177.300 0.028 0.000 1.145 307 P CA 1.274 64.395 63.100 0.034 0.000 0.795 307 P CB 0.008 31.728 31.700 0.033 0.000 0.775 308 D N -1.742 118.673 120.400 0.025 0.000 2.336 308 D HA 0.078 4.693 4.640 -0.042 0.000 0.229 308 D C 1.392 177.703 176.300 0.019 0.000 1.061 308 D CA 0.481 54.493 54.000 0.021 0.000 0.875 308 D CB -0.994 39.816 40.800 0.017 0.000 0.904 308 D HN 0.196 nan 8.370 nan 0.000 0.525 309 G N -0.040 108.773 108.800 0.022 0.000 2.159 309 G HA2 -0.252 3.683 3.960 -0.042 0.000 0.256 309 G HA3 -0.252 3.683 3.960 -0.042 0.000 0.256 309 G C 0.417 175.326 174.900 0.015 0.000 0.977 309 G CA 0.632 45.745 45.100 0.020 0.000 0.652 309 G HN 0.832 nan 8.290 nan 0.000 0.531 310 T N -1.180 113.383 114.554 0.014 0.000 2.945 310 T HA 0.767 5.092 4.350 -0.042 0.000 0.286 310 T C 0.038 174.747 174.700 0.014 0.000 1.025 310 T CA -1.078 61.029 62.100 0.010 0.000 1.039 310 T CB 2.349 71.219 68.868 0.004 0.000 1.068 310 T HN 0.342 nan 8.240 nan 0.000 0.497 311 I N 2.376 122.957 120.570 0.019 0.000 2.321 311 I HA 0.348 4.493 4.170 -0.042 0.000 0.291 311 I C -2.430 173.710 176.117 0.038 0.000 0.998 311 I CA -2.971 58.343 61.300 0.023 0.000 1.227 311 I CB 0.872 38.889 38.000 0.028 0.000 1.368 311 I HN 0.452 nan 8.210 nan 0.000 0.466 312 P HA 0.048 nan 4.420 nan 0.000 0.260 312 P C 0.967 178.253 177.300 -0.022 0.000 1.172 312 P CA 0.924 64.014 63.100 -0.016 0.000 0.760 312 P CB 0.413 32.091 31.700 -0.036 0.000 0.773 313 G N 2.335 111.073 108.800 -0.103 0.000 2.205 313 G HA2 -0.305 3.630 3.960 -0.042 0.000 0.261 313 G HA3 -0.305 3.630 3.960 -0.042 0.000 0.261 313 G C 0.139 174.728 174.900 -0.518 0.000 0.980 313 G CA -0.161 44.766 45.100 -0.288 0.000 0.632 313 G HN 0.523 nan 8.290 nan 0.000 0.533 314 Y N 1.245 121.489 120.300 -0.092 0.000 2.629 314 Y HA 0.499 5.024 4.550 -0.042 0.000 0.282 314 Y C 0.438 176.259 175.900 -0.132 0.000 0.994 314 Y CA -0.861 57.172 58.100 -0.111 0.000 1.126 314 Y CB 0.524 38.926 38.460 -0.096 0.000 1.187 314 Y HN 0.191 nan 8.280 nan 0.000 0.600 315 E N 1.540 121.701 120.200 -0.065 0.000 2.392 315 E HA 0.163 4.488 4.350 -0.042 0.000 0.264 315 E C -2.205 174.294 176.600 -0.168 0.000 1.024 315 E CA -1.553 54.798 56.400 -0.082 0.000 0.903 315 E CB 0.075 29.732 29.700 -0.073 0.000 0.963 315 E HN 0.113 nan 8.360 nan 0.000 0.432 316 P HA 0.023 nan 4.420 nan 0.000 0.267 316 P C -0.702 176.520 177.300 -0.130 0.000 1.200 316 P CA 0.306 63.335 63.100 -0.119 0.000 0.772 316 P CB 0.443 32.122 31.700 -0.035 0.000 0.855 317 H N 0.000 119.078 119.070 0.013 0.000 2.539 317 H HA 0.000 4.531 4.556 -0.041 0.000 0.296 317 H CA 0.000 56.051 56.048 0.006 0.000 1.023 317 H CB 0.000 29.764 29.762 0.004 0.000 1.292 317 H HN 0.000 nan 8.280 nan 0.000 0.496