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 2a3t_1_A DATA FIRST_RESID 44 DATA SEQUENCE LPRVKHTLVP PPFAHAHEQV AASGPVINEF EMRIIEKEVQ LDEDAYLQAM DATA SEQUENCE TFDGSIPGPL MIVHEGDYVE LTLINPPENT MPHNIDFHAA TGALGGGGLT DATA SEQUENCE LINPGEKVVL RFKATRAGAF VYHCAPGGPM IPWHVVSGMA GCIMVLPRDG DATA SEQUENCE LKDHEGKPVR YDTVYYIGES DHYIPKDEDG TYMRFSDPSE GYEDMVAVMD DATA SEQUENCE TLIPSHIVFN GAVGALTGEG ALKAKVGDNV LFVHSQPNRD SRPHLIGGHG DATA SEQUENCE DLVWETGKFH NAPERDLETW FIRGGSAGAA LYKFLQPGVY AYVNHNLIEA DATA SEQUENCE VHKGATAHVL VEGEWDNDLM EQVVAPVG 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 44 L HA 0.000 nan 4.340 nan 0.000 0.249 44 L C 0.000 176.840 176.870 -0.049 0.000 1.165 44 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 44 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 45 P HA 0.303 nan 4.420 nan 0.000 0.269 45 P C -1.137 176.127 177.300 -0.059 0.000 1.209 45 P CA -0.222 62.851 63.100 -0.046 0.000 0.776 45 P CB 0.453 32.132 31.700 -0.036 0.000 0.876 46 R N 0.900 121.352 120.500 -0.079 0.000 2.460 46 R HA 0.591 4.932 4.340 0.001 0.000 0.303 46 R C -1.115 175.100 176.300 -0.142 0.000 0.968 46 R CA -0.914 55.123 56.100 -0.105 0.000 0.889 46 R CB 1.579 31.817 30.300 -0.105 0.000 1.123 46 R HN 0.200 nan 8.270 nan 0.000 0.455 47 V N 3.270 123.063 119.914 -0.202 0.000 2.407 47 V HA 0.272 4.393 4.120 0.001 0.000 0.291 47 V C -0.308 175.473 176.094 -0.522 0.000 1.018 47 V CA -0.855 61.247 62.300 -0.331 0.000 0.842 47 V CB 1.623 33.251 31.823 -0.325 0.000 0.996 47 V HN 0.624 nan 8.190 nan 0.000 0.426 48 K N 4.511 124.637 120.400 -0.457 0.000 2.234 48 K HA 0.432 4.753 4.320 0.001 0.000 0.277 48 K C -0.656 175.632 176.600 -0.519 0.000 1.038 48 K CA -0.511 55.523 56.287 -0.421 0.000 0.888 48 K CB 0.486 32.851 32.500 -0.225 0.000 1.091 48 K HN 0.759 nan 8.250 nan 0.000 0.467 49 H N 1.979 120.823 119.070 -0.376 0.000 2.499 49 H HA 0.209 4.766 4.556 0.001 0.000 0.340 49 H C -0.532 174.706 175.328 -0.151 0.000 1.148 49 H CA -0.532 55.308 56.048 -0.346 0.000 1.215 49 H CB 2.094 31.453 29.762 -0.672 0.000 1.529 49 H HN 0.509 nan 8.280 nan 0.000 0.510 50 T N 4.369 118.963 114.554 0.068 0.000 2.753 50 T HA 0.275 4.626 4.350 0.001 0.000 0.297 50 T C 0.887 175.693 174.700 0.176 0.000 0.981 50 T CA -0.642 61.522 62.100 0.106 0.000 0.956 50 T CB 0.201 69.121 68.868 0.087 0.000 0.936 50 T HN 0.208 nan 8.240 nan 0.000 0.463 51 L N 3.726 125.074 121.223 0.209 0.000 2.439 51 L HA 0.500 4.841 4.340 0.001 0.000 0.269 51 L C 0.543 177.553 176.870 0.234 0.000 1.179 51 L CA -0.508 54.491 54.840 0.264 0.000 0.828 51 L CB 0.561 42.767 42.059 0.245 0.000 1.106 51 L HN 0.401 nan 8.230 nan 0.000 0.467 52 V N 0.507 120.580 119.914 0.266 0.000 2.715 52 V HA 0.648 4.769 4.120 0.001 0.000 0.310 52 V C -2.544 173.692 176.094 0.236 0.000 1.054 52 V CA -2.373 60.061 62.300 0.224 0.000 0.928 52 V CB 1.469 33.425 31.823 0.221 0.000 1.007 52 V HN 0.526 nan 8.190 nan 0.000 0.437 53 P HA 0.329 nan 4.420 nan 0.000 0.272 53 P C -2.687 174.772 177.300 0.264 0.000 1.223 53 P CA -1.071 62.156 63.100 0.212 0.000 0.784 53 P CB -0.149 31.655 31.700 0.172 0.000 0.923 54 P HA 0.081 nan 4.420 nan 0.000 0.272 54 P C -2.034 175.302 177.300 0.061 0.000 1.223 54 P CA -1.393 61.772 63.100 0.107 0.000 0.784 54 P CB -0.203 31.470 31.700 -0.046 0.000 0.923 55 P HA 0.115 nan 4.420 nan 0.000 0.255 55 P C -0.086 177.087 177.300 -0.211 0.000 1.301 55 P CA 0.137 63.086 63.100 -0.253 0.000 0.817 55 P CB -0.008 31.428 31.700 -0.440 0.000 1.259 56 F N 1.494 121.545 119.950 0.168 0.000 2.368 56 F HA 0.528 5.056 4.527 0.002 0.000 0.308 56 F C 1.184 177.055 175.800 0.118 0.000 1.198 56 F CA -0.665 57.429 58.000 0.157 0.000 1.130 56 F CB 0.386 39.468 39.000 0.137 0.000 1.300 56 F HN -0.134 nan 8.300 nan 0.000 0.537 57 A N -0.259 122.723 122.820 0.270 0.000 2.414 57 A HA 0.415 4.736 4.320 0.001 0.000 0.306 57 A C -0.685 176.990 177.584 0.152 0.000 1.054 57 A CA -0.780 51.320 52.037 0.105 0.000 0.724 57 A CB 0.511 19.489 19.000 -0.037 0.000 1.267 57 A HN 0.876 nan 8.150 nan 0.000 0.418 58 H N 1.174 120.364 119.070 0.200 0.000 2.913 58 H HA 0.439 4.996 4.556 0.001 0.000 0.365 58 H C 0.472 175.984 175.328 0.306 0.000 1.155 58 H CA 0.117 56.299 56.048 0.224 0.000 1.417 58 H CB 0.583 30.479 29.762 0.223 0.000 1.386 58 H HN 0.825 nan 8.280 nan 0.000 0.614 59 A N 3.464 126.538 122.820 0.423 0.000 2.565 59 A HA 0.129 4.449 4.320 0.001 0.000 0.237 59 A C 0.195 178.048 177.584 0.450 0.000 1.053 59 A CA 0.704 52.928 52.037 0.311 0.000 0.755 59 A CB -0.420 18.710 19.000 0.217 0.000 0.980 59 A HN 1.058 nan 8.150 nan 0.000 0.506 60 H N -0.196 118.974 119.070 0.166 0.000 2.932 60 H HA 0.581 5.138 4.556 0.002 0.000 0.307 60 H C -1.507 173.893 175.328 0.120 0.000 1.391 60 H CA -0.951 55.203 56.048 0.178 0.000 1.130 60 H CB 0.724 30.546 29.762 0.101 0.000 1.836 60 H HN 0.597 nan 8.280 nan 0.000 0.522 61 E N 0.447 120.760 120.200 0.188 0.000 2.199 61 E HA 0.176 4.527 4.350 0.001 0.000 0.269 61 E C 0.278 177.023 176.600 0.242 0.000 0.899 61 E CA -0.681 55.765 56.400 0.077 0.000 0.772 61 E CB 3.108 32.840 29.700 0.053 0.000 1.155 61 E HN 0.553 nan 8.360 nan 0.000 0.408 62 Q N 0.448 120.287 119.800 0.064 0.000 2.079 62 Q HA -0.030 4.310 4.340 0.001 0.000 0.200 62 Q C 0.366 176.467 176.000 0.168 0.000 0.974 62 Q CA 0.830 56.679 55.803 0.077 0.000 0.840 62 Q CB 0.317 28.909 28.738 -0.244 0.000 0.898 62 Q HN 0.253 nan 8.270 nan 0.000 0.430 63 V N 1.400 121.328 119.914 0.023 0.000 2.407 63 V HA 0.349 4.470 4.120 0.001 0.000 0.278 63 V C -0.188 175.794 176.094 -0.186 0.000 1.037 63 V CA -0.774 61.491 62.300 -0.058 0.000 0.900 63 V CB 1.063 32.844 31.823 -0.070 0.000 0.983 63 V HN 0.204 nan 8.190 nan 0.000 0.459 64 A N 4.130 126.666 122.820 -0.473 0.000 2.524 64 A HA 0.491 4.812 4.320 0.001 0.000 0.250 64 A C 1.390 178.832 177.584 -0.238 0.000 1.078 64 A CA 0.421 52.090 52.037 -0.613 0.000 0.761 64 A CB 0.337 18.916 19.000 -0.701 0.000 1.012 64 A HN 1.347 nan 8.150 nan 0.000 0.500 65 A N 2.514 125.248 122.820 -0.145 0.000 2.235 65 A HA 0.390 4.711 4.320 0.001 0.000 0.208 65 A C 1.213 178.758 177.584 -0.065 0.000 1.172 65 A CA 1.132 53.122 52.037 -0.078 0.000 0.786 65 A CB -0.511 18.464 19.000 -0.043 0.000 0.804 65 A HN 1.824 nan 8.150 nan 0.000 0.479 66 S N -2.758 112.896 115.700 -0.077 0.000 2.705 66 S HA 0.665 5.136 4.470 0.001 0.000 0.280 66 S C 0.338 174.909 174.600 -0.048 0.000 1.174 66 S CA -0.191 57.980 58.200 -0.048 0.000 0.823 66 S CB 0.610 63.793 63.200 -0.029 0.000 1.162 66 S HN 0.836 nan 8.310 nan 0.000 0.487 67 G N 0.210 108.995 108.800 -0.024 0.000 2.611 67 G HA2 0.555 4.516 3.960 0.001 0.000 0.273 67 G HA3 0.555 4.516 3.960 0.001 0.000 0.273 67 G C -2.828 172.080 174.900 0.013 0.000 1.305 67 G CA -1.596 43.499 45.100 -0.007 0.000 1.010 67 G HN 0.614 nan 8.290 nan 0.000 0.509 68 P HA 0.139 nan 4.420 nan 0.000 0.263 68 P C 0.061 177.410 177.300 0.082 0.000 1.175 68 P CA 0.134 63.277 63.100 0.072 0.000 0.761 68 P CB 0.713 32.476 31.700 0.106 0.000 0.794 69 V N 1.418 121.389 119.914 0.094 0.000 3.074 69 V HA 0.573 4.693 4.120 0.001 0.000 0.314 69 V C -0.364 175.791 176.094 0.102 0.000 1.117 69 V CA -1.123 61.219 62.300 0.070 0.000 1.014 69 V CB 2.103 33.949 31.823 0.038 0.000 1.057 69 V HN 0.209 nan 8.190 nan 0.000 0.438 70 I N 3.004 123.594 120.570 0.032 0.000 2.297 70 I HA 0.344 4.515 4.170 0.001 0.000 0.291 70 I C -0.026 176.059 176.117 -0.052 0.000 1.033 70 I CA -0.198 61.107 61.300 0.009 0.000 1.253 70 I CB 0.557 38.516 38.000 -0.069 0.000 1.396 70 I HN 0.627 nan 8.210 nan 0.000 0.476 71 N N 7.532 126.205 118.700 -0.046 0.000 2.408 71 N HA 0.185 4.926 4.740 0.001 0.000 0.257 71 N C -0.587 174.763 175.510 -0.267 0.000 1.064 71 N CA -0.204 52.770 53.050 -0.127 0.000 0.952 71 N CB 1.169 39.656 38.487 -0.001 0.000 1.093 71 N HN 0.581 nan 8.380 nan 0.000 0.490 72 E N 2.195 122.164 120.200 -0.386 0.000 2.134 72 E HA 0.386 4.737 4.350 0.001 0.000 0.278 72 E C -0.867 175.456 176.600 -0.462 0.000 0.959 72 E CA -0.340 55.879 56.400 -0.302 0.000 0.783 72 E CB 1.081 30.661 29.700 -0.199 0.000 1.095 72 E HN 0.345 nan 8.360 nan 0.000 0.399 73 F N 1.116 121.075 119.950 0.015 0.000 2.577 73 F HA 0.391 4.919 4.527 0.002 0.000 0.318 73 F C 0.150 175.962 175.800 0.019 0.000 1.065 73 F CA -0.889 57.123 58.000 0.020 0.000 0.929 73 F CB 2.070 41.073 39.000 0.006 0.000 1.237 73 F HN 0.339 nan 8.300 nan 0.000 0.468 74 E N 2.774 123.119 120.200 0.242 0.000 2.292 74 E HA 0.649 5.000 4.350 0.001 0.000 0.272 74 E C -1.675 175.013 176.600 0.148 0.000 0.881 74 E CA -0.659 55.834 56.400 0.154 0.000 0.754 74 E CB 1.755 31.515 29.700 0.101 0.000 1.201 74 E HN 0.663 nan 8.360 nan 0.000 0.425 75 M N 2.978 122.654 119.600 0.126 0.000 2.501 75 M HA 0.447 4.928 4.480 0.001 0.000 0.293 75 M C -0.705 175.673 176.300 0.129 0.000 1.192 75 M CA -0.824 54.555 55.300 0.132 0.000 0.886 75 M CB 2.738 35.420 32.600 0.136 0.000 1.710 75 M HN 0.370 nan 8.290 nan 0.000 0.457 76 R N 2.119 122.689 120.500 0.116 0.000 2.445 76 R HA 0.660 5.000 4.340 0.001 0.000 0.308 76 R C -1.428 174.904 176.300 0.054 0.000 0.961 76 R CA -0.560 55.588 56.100 0.080 0.000 0.862 76 R CB 1.184 31.520 30.300 0.061 0.000 1.144 76 R HN 0.725 nan 8.270 nan 0.000 0.447 77 I N 5.452 126.019 120.570 -0.005 0.000 2.416 77 I HA 0.154 4.325 4.170 0.001 0.000 0.288 77 I C -0.107 175.935 176.117 -0.124 0.000 1.051 77 I CA -0.167 61.043 61.300 -0.150 0.000 1.375 77 I CB 0.960 38.771 38.000 -0.315 0.000 1.407 77 I HN 0.389 nan 8.210 nan 0.000 0.516 78 I N 6.474 126.959 120.570 -0.141 0.000 2.410 78 I HA 0.300 4.471 4.170 0.001 0.000 0.286 78 I C -0.080 175.964 176.117 -0.121 0.000 1.009 78 I CA -0.622 60.625 61.300 -0.088 0.000 1.111 78 I CB 1.280 39.256 38.000 -0.041 0.000 1.262 78 I HN 0.585 nan 8.210 nan 0.000 0.443 79 E N 7.174 127.321 120.200 -0.089 0.000 2.167 79 E HA 0.468 4.819 4.350 0.001 0.000 0.284 79 E C -0.446 176.128 176.600 -0.044 0.000 1.016 79 E CA -0.510 55.843 56.400 -0.079 0.000 0.817 79 E CB 1.387 31.067 29.700 -0.032 0.000 1.080 79 E HN 0.519 nan 8.360 nan 0.000 0.397 80 K N 1.749 122.120 120.400 -0.048 0.000 2.568 80 K HA 0.330 4.651 4.320 0.001 0.000 0.273 80 K C -0.959 175.632 176.600 -0.015 0.000 0.951 80 K CA -0.929 55.345 56.287 -0.021 0.000 0.854 80 K CB 1.695 34.185 32.500 -0.017 0.000 1.424 80 K HN 0.267 nan 8.250 nan 0.000 0.427 81 E N 1.815 122.022 120.200 0.012 0.000 2.338 81 E HA 0.217 4.568 4.350 0.001 0.000 0.272 81 E C -0.608 176.022 176.600 0.049 0.000 1.029 81 E CA -0.687 55.737 56.400 0.040 0.000 0.872 81 E CB 1.199 30.930 29.700 0.052 0.000 1.015 81 E HN 0.464 nan 8.360 nan 0.000 0.417 82 V N 1.329 121.265 119.914 0.037 0.000 2.823 82 V HA 0.399 4.520 4.120 0.001 0.000 0.312 82 V C -0.686 175.384 176.094 -0.039 0.000 1.072 82 V CA -1.068 61.228 62.300 -0.007 0.000 0.937 82 V CB 1.704 33.474 31.823 -0.089 0.000 1.013 82 V HN 0.750 nan 8.190 nan 0.000 0.430 83 Q N 2.042 121.767 119.800 -0.125 0.000 2.349 83 Q HA 0.486 4.826 4.340 0.001 0.000 0.254 83 Q C 0.133 175.890 176.000 -0.406 0.000 0.980 83 Q CA -0.433 55.107 55.803 -0.438 0.000 0.924 83 Q CB 1.461 29.941 28.738 -0.430 0.000 1.209 83 Q HN 0.926 nan 8.270 nan 0.000 0.445 84 L N 2.434 123.350 121.223 -0.511 0.000 2.131 84 L HA 0.129 4.469 4.340 0.001 0.000 0.206 84 L C 0.630 177.248 176.870 -0.420 0.000 1.087 84 L CA 0.719 55.263 54.840 -0.494 0.000 0.767 84 L CB 0.126 41.739 42.059 -0.743 0.000 0.917 84 L HN 0.668 nan 8.230 nan 0.000 0.441 85 D N -2.573 117.555 120.400 -0.455 0.000 2.665 85 D HA 0.076 4.717 4.640 0.001 0.000 0.287 85 D C 0.337 176.470 176.300 -0.279 0.000 1.266 85 D CA -0.530 53.301 54.000 -0.282 0.000 0.830 85 D CB 1.070 41.767 40.800 -0.172 0.000 1.356 85 D HN -0.127 nan 8.370 nan 0.000 0.437 86 E N -0.466 119.646 120.200 -0.146 0.000 2.086 86 E HA -0.196 4.155 4.350 0.001 0.000 0.205 86 E C -0.150 176.399 176.600 -0.085 0.000 1.027 86 E CA 1.510 57.851 56.400 -0.099 0.000 0.830 86 E CB 0.138 29.819 29.700 -0.033 0.000 0.751 86 E HN 0.274 nan 8.360 nan 0.000 0.456 87 D N -1.445 118.938 120.400 -0.027 0.000 2.891 87 D HA 0.310 4.950 4.640 0.001 0.000 0.332 87 D C -1.254 175.111 176.300 0.108 0.000 1.369 87 D CA 0.067 54.119 54.000 0.087 0.000 0.827 87 D CB 1.149 42.034 40.800 0.141 0.000 1.141 87 D HN 0.033 nan 8.370 nan 0.000 0.464 88 A N 0.820 123.514 122.820 -0.210 0.000 2.375 88 A HA 0.608 4.929 4.320 0.001 0.000 0.295 88 A C -1.502 175.741 177.584 -0.568 0.000 1.066 88 A CA -0.528 51.313 52.037 -0.327 0.000 0.722 88 A CB 1.068 19.693 19.000 -0.625 0.000 1.206 88 A HN 0.052 nan 8.150 nan 0.000 0.435 89 Y N 0.979 121.172 120.300 -0.179 0.000 2.485 89 Y HA 0.684 5.234 4.550 0.001 0.000 0.345 89 Y C -0.310 175.519 175.900 -0.120 0.000 0.998 89 Y CA -1.017 56.998 58.100 -0.142 0.000 1.059 89 Y CB 2.295 40.717 38.460 -0.063 0.000 1.234 89 Y HN 0.647 nan 8.280 nan 0.000 0.461 90 L N 2.733 123.959 121.223 0.005 0.000 2.356 90 L HA 0.482 4.823 4.340 0.001 0.000 0.277 90 L C -0.807 176.081 176.870 0.030 0.000 0.996 90 L CA -0.862 53.962 54.840 -0.027 0.000 0.822 90 L CB 1.667 43.592 42.059 -0.223 0.000 1.256 90 L HN 0.509 nan 8.230 nan 0.000 0.413 91 Q N 4.402 124.257 119.800 0.091 0.000 2.489 91 Q HA 0.350 4.691 4.340 0.001 0.000 0.231 91 Q C -0.136 175.838 176.000 -0.044 0.000 1.273 91 Q CA 0.136 55.976 55.803 0.062 0.000 0.898 91 Q CB 0.432 29.248 28.738 0.131 0.000 1.545 91 Q HN 0.740 nan 8.270 nan 0.000 0.538 92 A N 3.319 126.092 122.820 -0.079 0.000 2.286 92 A HA 0.742 5.063 4.320 0.001 0.000 0.286 92 A C -0.014 177.463 177.584 -0.179 0.000 1.097 92 A CA -0.400 51.553 52.037 -0.140 0.000 0.821 92 A CB 0.657 19.579 19.000 -0.130 0.000 1.076 92 A HN 0.676 nan 8.150 nan 0.000 0.490 93 M N 1.699 121.157 119.600 -0.237 0.000 2.204 93 M HA 0.442 4.923 4.480 0.001 0.000 0.293 93 M C -0.524 175.599 176.300 -0.295 0.000 0.994 93 M CA -0.365 54.758 55.300 -0.295 0.000 0.925 93 M CB 2.244 34.607 32.600 -0.394 0.000 1.577 93 M HN 0.768 nan 8.290 nan 0.000 0.439 94 T N -0.868 113.506 114.554 -0.301 0.000 2.893 94 T HA 0.723 5.074 4.350 0.001 0.000 0.291 94 T C -0.838 173.688 174.700 -0.290 0.000 1.028 94 T CA -0.661 61.307 62.100 -0.219 0.000 0.995 94 T CB 1.188 70.009 68.868 -0.078 0.000 1.051 94 T HN 0.327 nan 8.240 nan 0.000 0.470 95 F N 2.048 122.002 119.950 0.006 0.000 2.444 95 F HA 0.370 4.897 4.527 0.001 0.000 0.360 95 F C 1.138 176.971 175.800 0.054 0.000 1.106 95 F CA -0.000 58.024 58.000 0.040 0.000 1.170 95 F CB 0.183 39.271 39.000 0.146 0.000 1.113 95 F HN 0.796 nan 8.300 nan 0.000 0.521 96 D N 2.433 122.946 120.400 0.188 0.000 3.076 96 D HA -0.193 4.448 4.640 0.001 0.000 0.218 96 D C 1.341 177.701 176.300 0.100 0.000 1.156 96 D CA 1.679 55.764 54.000 0.142 0.000 0.921 96 D CB -1.130 39.775 40.800 0.175 0.000 1.113 96 D HN 1.009 nan 8.370 nan 0.000 0.418 97 G N -1.540 107.297 108.800 0.062 0.000 2.176 97 G HA2 -0.226 3.734 3.960 0.001 0.000 0.253 97 G HA3 -0.226 3.734 3.960 0.001 0.000 0.253 97 G C 0.227 175.151 174.900 0.039 0.000 0.979 97 G CA 0.993 46.113 45.100 0.034 0.000 0.641 97 G HN 1.375 nan 8.290 nan 0.000 0.530 98 S N -0.684 115.058 115.700 0.070 0.000 2.568 98 S HA 0.838 5.309 4.470 0.001 0.000 0.302 98 S C -0.487 174.150 174.600 0.062 0.000 1.082 98 S CA -0.970 57.269 58.200 0.065 0.000 1.009 98 S CB 2.672 65.929 63.200 0.094 0.000 1.069 98 S HN 0.609 nan 8.310 nan 0.000 0.500 99 I N 3.022 123.608 120.570 0.027 0.000 2.411 99 I HA 0.398 4.569 4.170 0.001 0.000 0.284 99 I C -2.298 173.807 176.117 -0.019 0.000 1.012 99 I CA -2.430 58.885 61.300 0.025 0.000 1.119 99 I CB 2.421 40.431 38.000 0.016 0.000 1.261 99 I HN 0.516 nan 8.210 nan 0.000 0.448 100 P HA 0.144 nan 4.420 nan 0.000 0.275 100 P C 0.210 177.582 177.300 0.119 0.000 1.266 100 P CA -0.156 62.950 63.100 0.009 0.000 0.793 100 P CB 0.588 32.237 31.700 -0.085 0.000 1.074 101 G N 0.479 109.401 108.800 0.203 0.000 2.630 101 G HA2 0.238 4.199 3.960 0.001 0.000 0.236 101 G HA3 0.238 4.199 3.960 0.001 0.000 0.236 101 G C -2.241 172.846 174.900 0.312 0.000 1.248 101 G CA -0.743 44.549 45.100 0.321 0.000 0.844 101 G HN 0.421 nan 8.290 nan 0.000 0.588 102 P HA 0.119 nan 4.420 nan 0.000 0.272 102 P C -0.286 177.153 177.300 0.230 0.000 1.230 102 P CA -0.595 62.674 63.100 0.282 0.000 0.788 102 P CB 1.113 32.952 31.700 0.231 0.000 0.949 103 L N 2.765 124.081 121.223 0.155 0.000 2.331 103 L HA 0.269 4.610 4.340 0.001 0.000 0.278 103 L C 0.039 176.889 176.870 -0.033 0.000 1.106 103 L CA 0.252 55.031 54.840 -0.101 0.000 0.824 103 L CB -0.200 41.729 42.059 -0.217 0.000 1.142 103 L HN 0.282 nan 8.230 nan 0.000 0.443 104 M N 6.438 125.968 119.600 -0.118 0.000 2.300 104 M HA 0.485 4.966 4.480 0.001 0.000 0.348 104 M C -0.864 175.381 176.300 -0.090 0.000 1.151 104 M CA -0.164 55.010 55.300 -0.210 0.000 1.046 104 M CB 1.543 33.709 32.600 -0.724 0.000 1.647 104 M HN 0.446 nan 8.290 nan 0.000 0.451 105 I N 3.601 124.238 120.570 0.112 0.000 2.466 105 I HA 0.639 4.810 4.170 0.001 0.000 0.289 105 I C -0.528 175.603 176.117 0.023 0.000 1.026 105 I CA -0.911 60.317 61.300 -0.121 0.000 1.078 105 I CB 1.755 39.436 38.000 -0.532 0.000 1.249 105 I HN 0.553 nan 8.210 nan 0.000 0.429 106 V N 1.886 121.762 119.914 -0.064 0.000 3.165 106 V HA 0.625 4.746 4.120 0.001 0.000 0.309 106 V C -1.257 174.701 176.094 -0.228 0.000 1.267 106 V CA -0.756 61.527 62.300 -0.028 0.000 1.067 106 V CB 2.174 34.037 31.823 0.066 0.000 1.082 106 V HN 0.687 nan 8.190 nan 0.000 0.451 107 H N -0.241 118.870 119.070 0.069 0.000 2.573 107 H HA 0.564 5.121 4.556 0.001 0.000 0.351 107 H C -0.289 175.062 175.328 0.038 0.000 1.163 107 H CA -0.232 55.850 56.048 0.057 0.000 1.205 107 H CB 1.551 31.344 29.762 0.052 0.000 1.605 107 H HN 0.935 nan 8.280 nan 0.000 0.525 108 E N 1.093 121.400 120.200 0.178 0.000 2.480 108 E HA 0.108 4.459 4.350 0.001 0.000 0.258 108 E C 0.585 177.226 176.600 0.068 0.000 0.984 108 E CA 0.996 57.467 56.400 0.119 0.000 0.930 108 E CB -0.007 29.796 29.700 0.171 0.000 0.936 108 E HN 0.947 nan 8.360 nan 0.000 0.466 109 G N 4.080 112.868 108.800 -0.019 0.000 2.213 109 G HA2 -0.224 3.737 3.960 0.001 0.000 0.236 109 G HA3 -0.224 3.737 3.960 0.001 0.000 0.236 109 G C 0.008 174.804 174.900 -0.173 0.000 0.991 109 G CA 0.115 45.161 45.100 -0.091 0.000 0.629 109 G HN 0.643 nan 8.290 nan 0.000 0.517 110 D N -0.058 120.284 120.400 -0.097 0.000 2.363 110 D HA 0.493 5.133 4.640 0.001 0.000 0.240 110 D C 0.416 176.520 176.300 -0.327 0.000 1.236 110 D CA 0.328 54.278 54.000 -0.084 0.000 0.927 110 D CB 0.220 41.031 40.800 0.018 0.000 1.150 110 D HN 0.263 nan 8.370 nan 0.000 0.458 111 Y N -0.926 119.300 120.300 -0.124 0.000 2.419 111 Y HA 0.458 5.009 4.550 0.001 0.000 0.328 111 Y C 0.263 175.972 175.900 -0.318 0.000 1.162 111 Y CA -0.885 57.074 58.100 -0.234 0.000 1.174 111 Y CB 1.242 39.601 38.460 -0.169 0.000 1.228 111 Y HN -0.087 nan 8.280 nan 0.000 0.473 112 V N 1.890 121.533 119.914 -0.453 0.000 2.444 112 V HA 0.315 4.436 4.120 0.001 0.000 0.294 112 V C -0.686 175.204 176.094 -0.341 0.000 1.022 112 V CA -1.025 60.982 62.300 -0.488 0.000 0.850 112 V CB 1.471 32.637 31.823 -1.095 0.000 0.992 112 V HN 0.743 nan 8.190 nan 0.000 0.426 113 E N 3.933 124.065 120.200 -0.114 0.000 2.102 113 E HA 0.514 4.865 4.350 0.001 0.000 0.263 113 E C -1.337 175.292 176.600 0.048 0.000 0.894 113 E CA -0.656 55.717 56.400 -0.046 0.000 0.746 113 E CB 1.537 31.208 29.700 -0.049 0.000 1.129 113 E HN 0.608 nan 8.360 nan 0.000 0.416 114 L N 3.985 125.260 121.223 0.086 0.000 2.282 114 L HA 0.435 4.775 4.340 0.001 0.000 0.288 114 L C -0.719 176.229 176.870 0.130 0.000 1.033 114 L CA -0.057 54.881 54.840 0.164 0.000 0.807 114 L CB 1.778 43.979 42.059 0.236 0.000 1.209 114 L HN 0.334 nan 8.230 nan 0.000 0.423 115 T N 6.429 121.053 114.554 0.117 0.000 2.728 115 T HA 0.469 4.820 4.350 0.001 0.000 0.296 115 T C -0.614 174.150 174.700 0.107 0.000 0.940 115 T CA -0.062 62.095 62.100 0.095 0.000 1.013 115 T CB 0.597 69.508 68.868 0.071 0.000 0.912 115 T HN 0.434 nan 8.240 nan 0.000 0.484 116 L N 5.414 126.702 121.223 0.108 0.000 2.341 116 L HA 0.690 5.031 4.340 0.001 0.000 0.278 116 L C -1.180 175.753 176.870 0.105 0.000 1.005 116 L CA -0.579 54.333 54.840 0.120 0.000 0.818 116 L CB 1.042 43.186 42.059 0.141 0.000 1.259 116 L HN 0.602 nan 8.230 nan 0.000 0.418 117 I N 4.419 125.049 120.570 0.101 0.000 2.436 117 I HA 0.389 4.559 4.170 0.001 0.000 0.289 117 I C -0.632 175.531 176.117 0.077 0.000 1.010 117 I CA -0.530 60.818 61.300 0.081 0.000 1.098 117 I CB 1.787 39.828 38.000 0.068 0.000 1.266 117 I HN 0.527 nan 8.210 nan 0.000 0.434 118 N N 8.517 127.267 118.700 0.083 0.000 2.621 118 N HA 0.399 5.140 4.740 0.001 0.000 0.237 118 N C -2.693 172.862 175.510 0.075 0.000 0.997 118 N CA -2.237 50.870 53.050 0.095 0.000 0.918 118 N CB 1.137 39.714 38.487 0.149 0.000 1.122 118 N HN 0.143 nan 8.380 nan 0.000 0.510 119 P HA 0.105 nan 4.420 nan 0.000 0.268 119 P C -1.896 175.433 177.300 0.047 0.000 1.208 119 P CA -0.937 62.191 63.100 0.045 0.000 0.777 119 P CB 0.347 32.068 31.700 0.035 0.000 0.875 120 P HA -0.178 nan 4.420 nan 0.000 0.223 120 P C 1.046 178.367 177.300 0.035 0.000 1.144 120 P CA 1.473 64.595 63.100 0.036 0.000 0.783 120 P CB -0.082 31.635 31.700 0.029 0.000 0.771 121 E N -1.024 119.196 120.200 0.033 0.000 2.427 121 E HA -0.034 4.317 4.350 0.001 0.000 0.196 121 E C 0.340 176.962 176.600 0.037 0.000 1.028 121 E CA 0.163 56.581 56.400 0.031 0.000 0.864 121 E CB -0.652 29.062 29.700 0.025 0.000 0.813 121 E HN 0.193 nan 8.360 nan 0.000 0.514 122 N N 1.761 120.492 118.700 0.050 0.000 2.399 122 N HA 0.004 4.745 4.740 0.001 0.000 0.250 122 N C 1.006 176.555 175.510 0.065 0.000 1.272 122 N CA 0.941 54.035 53.050 0.073 0.000 0.928 122 N CB 1.283 39.844 38.487 0.124 0.000 1.158 122 N HN 0.244 nan 8.380 nan 0.000 0.463 123 T N -3.123 111.472 114.554 0.068 0.000 3.015 123 T HA 0.268 4.619 4.350 0.001 0.000 0.250 123 T C 0.695 175.410 174.700 0.025 0.000 1.057 123 T CA 0.222 62.350 62.100 0.047 0.000 1.066 123 T CB 0.360 69.260 68.868 0.054 0.000 0.959 123 T HN 0.218 nan 8.240 nan 0.000 0.488 124 M N 1.743 121.337 119.600 -0.009 0.000 2.602 124 M HA 0.560 5.041 4.480 0.001 0.000 0.312 124 M C -3.024 173.095 176.300 -0.303 0.000 1.181 124 M CA -2.809 52.410 55.300 -0.136 0.000 0.910 124 M CB 1.628 34.112 32.600 -0.193 0.000 1.723 124 M HN -0.194 nan 8.290 nan 0.000 0.459 125 P HA 0.266 nan 4.420 nan 0.000 0.274 125 P C -0.989 176.049 177.300 -0.436 0.000 1.231 125 P CA 0.235 63.205 63.100 -0.218 0.000 0.790 125 P CB 0.550 32.186 31.700 -0.107 0.000 0.951 126 H N 0.899 119.987 119.070 0.030 0.000 2.985 126 H HA 0.463 5.019 4.556 0.001 0.000 0.360 126 H C -0.017 175.323 175.328 0.020 0.000 1.221 126 H CA -0.335 55.720 56.048 0.012 0.000 1.121 126 H CB 2.327 32.100 29.762 0.017 0.000 1.854 126 H HN 0.531 nan 8.280 nan 0.000 0.551 127 N N 0.428 119.233 118.700 0.175 0.000 3.522 127 N HA 0.390 5.131 4.740 0.001 0.000 0.328 127 N C -1.471 174.149 175.510 0.184 0.000 1.623 127 N CA -0.657 52.479 53.050 0.142 0.000 0.812 127 N CB 1.889 40.417 38.487 0.068 0.000 2.008 127 N HN 0.614 nan 8.380 nan 0.000 0.601 128 I N -0.442 120.175 120.570 0.078 0.000 2.644 128 I HA 0.313 4.484 4.170 0.001 0.000 0.291 128 I C -1.935 174.080 176.117 -0.169 0.000 1.180 128 I CA -0.461 60.801 61.300 -0.063 0.000 1.040 128 I CB 1.852 39.705 38.000 -0.246 0.000 1.255 128 I HN 0.609 nan 8.210 nan 0.000 0.422 129 D N 7.395 127.605 120.400 -0.316 0.000 2.440 129 D HA 0.319 4.960 4.640 0.001 0.000 0.239 129 D C -1.450 174.640 176.300 -0.351 0.000 1.084 129 D CA -0.070 53.759 54.000 -0.286 0.000 0.843 129 D CB 0.711 41.287 40.800 -0.373 0.000 1.097 129 D HN 0.168 nan 8.370 nan 0.000 0.531 130 F N 2.784 122.602 119.950 -0.222 0.000 2.411 130 F HA 0.244 4.772 4.527 0.001 0.000 0.355 130 F C 1.902 177.606 175.800 -0.160 0.000 1.117 130 F CA -0.405 57.446 58.000 -0.249 0.000 1.139 130 F CB 1.064 39.708 39.000 -0.592 0.000 1.120 130 F HN 0.513 nan 8.300 nan 0.000 0.493 131 H N 1.987 121.067 119.070 0.016 0.000 2.521 131 H HA -0.073 4.484 4.556 0.002 0.000 0.286 131 H C 1.895 177.086 175.328 -0.228 0.000 1.034 131 H CA 0.512 56.580 56.048 0.033 0.000 1.278 131 H CB 0.432 30.341 29.762 0.245 0.000 1.386 131 H HN 0.767 nan 8.280 nan 0.000 0.567 132 A N 1.102 123.656 122.820 -0.444 0.000 2.119 132 A HA 0.218 4.539 4.320 0.001 0.000 0.217 132 A C 1.392 178.543 177.584 -0.722 0.000 1.153 132 A CA 0.616 51.942 52.037 -1.184 0.000 0.692 132 A CB -0.063 18.468 19.000 -0.782 0.000 0.799 132 A HN 0.319 nan 8.150 nan 0.000 0.458 133 A N -0.908 121.499 122.820 -0.688 0.000 2.294 133 A HA 0.621 4.942 4.320 0.001 0.000 0.330 133 A C -0.066 177.338 177.584 -0.299 0.000 1.133 133 A CA -0.248 51.369 52.037 -0.700 0.000 0.836 133 A CB 0.539 18.846 19.000 -1.156 0.000 1.190 133 A HN 0.134 nan 8.150 nan 0.000 0.492 134 T N 0.873 115.328 114.554 -0.164 0.000 2.772 134 T HA 0.673 5.024 4.350 0.001 0.000 0.288 134 T C 0.120 174.794 174.700 -0.043 0.000 0.994 134 T CA 0.595 62.650 62.100 -0.077 0.000 0.951 134 T CB 0.808 69.655 68.868 -0.035 0.000 0.933 134 T HN 2.124 nan 8.240 nan 0.000 0.447 135 G N 1.917 110.695 108.800 -0.036 0.000 2.539 135 G HA2 0.426 4.387 3.960 0.001 0.000 0.686 135 G HA3 0.426 4.387 3.960 0.001 0.000 0.686 135 G C 0.135 175.029 174.900 -0.010 0.000 1.258 135 G CA -0.321 44.772 45.100 -0.012 0.000 0.846 135 G HN 1.682 nan 8.290 nan 0.000 0.647 136 A N -0.315 122.506 122.820 0.003 0.000 2.640 136 A HA 0.100 4.420 4.320 0.001 0.000 0.300 136 A C 1.417 179.003 177.584 0.004 0.000 1.499 136 A CA 1.649 53.692 52.037 0.009 0.000 0.759 136 A CB -1.912 17.100 19.000 0.021 0.000 1.048 136 A HN 2.557 nan 8.150 nan 0.000 0.450 137 L N -3.800 117.422 121.223 -0.001 0.000 3.660 137 L HA -0.251 4.089 4.340 0.001 0.000 0.440 137 L C 1.583 178.445 176.870 -0.014 0.000 1.262 137 L CA 0.779 55.618 54.840 -0.002 0.000 0.837 137 L CB -2.049 40.017 42.059 0.011 0.000 1.689 137 L HN 2.342 nan 8.230 nan 0.000 0.890 138 G N -1.636 107.144 108.800 -0.032 0.000 2.168 138 G HA2 0.022 3.982 3.960 0.001 0.000 0.263 138 G HA3 0.022 3.982 3.960 0.001 0.000 0.263 138 G C 1.176 176.055 174.900 -0.034 0.000 0.977 138 G CA 0.716 45.782 45.100 -0.057 0.000 0.659 138 G HN 1.915 nan 8.290 nan 0.000 0.533 139 G N -1.814 106.986 108.800 -0.000 0.000 2.218 139 G HA2 0.114 4.075 3.960 0.001 0.000 0.216 139 G HA3 0.114 4.075 3.960 0.001 0.000 0.216 139 G C 1.964 176.892 174.900 0.046 0.000 0.994 139 G CA 1.057 46.191 45.100 0.056 0.000 0.637 139 G HN 1.852 nan 8.290 nan 0.000 0.505 140 G N 0.854 109.661 108.800 0.012 0.000 2.442 140 G HA2 0.191 4.152 3.960 0.001 0.000 0.219 140 G HA3 0.191 4.152 3.960 0.001 0.000 0.219 140 G C 1.702 176.616 174.900 0.023 0.000 1.141 140 G CA 1.767 46.872 45.100 0.009 0.000 0.763 140 G HN 1.502 nan 8.290 nan 0.000 0.554 141 G N -0.050 108.764 108.800 0.023 0.000 2.679 141 G HA2 0.122 4.083 3.960 0.001 0.000 0.212 141 G HA3 0.122 4.083 3.960 0.001 0.000 0.212 141 G C 1.310 176.229 174.900 0.031 0.000 1.137 141 G CA 0.187 45.302 45.100 0.024 0.000 0.787 141 G HN 0.445 nan 8.290 nan 0.000 0.534 142 L N 0.455 121.703 121.223 0.042 0.000 2.966 142 L HA 0.201 4.542 4.340 0.001 0.000 0.262 142 L C 1.618 178.524 176.870 0.060 0.000 1.165 142 L CA 0.694 55.564 54.840 0.050 0.000 0.978 142 L CB 0.762 42.856 42.059 0.058 0.000 1.337 142 L HN 0.250 nan 8.230 nan 0.000 0.563 143 T N -3.498 111.093 114.554 0.062 0.000 3.170 143 T HA 0.206 4.556 4.350 0.001 0.000 0.288 143 T C 0.082 174.825 174.700 0.071 0.000 0.992 143 T CA -0.279 61.867 62.100 0.077 0.000 0.909 143 T CB 0.207 69.134 68.868 0.099 0.000 1.133 143 T HN -0.058 nan 8.240 nan 0.000 0.530 144 L N 3.873 125.126 121.223 0.050 0.000 2.500 144 L HA 0.495 4.836 4.340 0.001 0.000 0.272 144 L C -0.249 176.648 176.870 0.045 0.000 1.149 144 L CA -0.416 54.448 54.840 0.040 0.000 0.897 144 L CB -0.135 41.934 42.059 0.017 0.000 1.178 144 L HN 0.434 nan 8.230 nan 0.000 0.473 145 I N 1.936 122.542 120.570 0.059 0.000 2.545 145 I HA 0.549 4.720 4.170 0.001 0.000 0.292 145 I C -0.455 175.693 176.117 0.053 0.000 1.040 145 I CA -0.958 60.379 61.300 0.062 0.000 1.068 145 I CB 1.717 39.768 38.000 0.084 0.000 1.251 145 I HN 0.383 nan 8.210 nan 0.000 0.424 146 N N 4.872 123.594 118.700 0.038 0.000 2.493 146 N HA 0.410 5.151 4.740 0.001 0.000 0.275 146 N C -2.556 172.983 175.510 0.049 0.000 1.186 146 N CA -1.462 51.605 53.050 0.028 0.000 0.978 146 N CB 0.650 39.148 38.487 0.018 0.000 1.184 146 N HN 0.399 nan 8.380 nan 0.000 0.487 147 P HA 0.010 nan 4.420 nan 0.000 0.261 147 P C 0.699 178.026 177.300 0.045 0.000 1.173 147 P CA 0.945 64.079 63.100 0.058 0.000 0.760 147 P CB 0.157 31.886 31.700 0.048 0.000 0.783 148 G N 1.680 110.509 108.800 0.048 0.000 2.175 148 G HA2 -0.205 3.756 3.960 0.001 0.000 0.244 148 G HA3 -0.205 3.756 3.960 0.001 0.000 0.244 148 G C -0.047 174.877 174.900 0.039 0.000 0.982 148 G CA -0.267 44.856 45.100 0.039 0.000 0.641 148 G HN 0.546 nan 8.290 nan 0.000 0.527 149 E N -0.090 120.138 120.200 0.047 0.000 2.249 149 E HA 0.653 5.004 4.350 0.001 0.000 0.263 149 E C 0.023 176.657 176.600 0.056 0.000 0.950 149 E CA -0.753 55.675 56.400 0.047 0.000 0.827 149 E CB 1.616 31.343 29.700 0.045 0.000 1.220 149 E HN 0.453 nan 8.360 nan 0.000 0.411 150 K N -0.576 119.855 120.400 0.052 0.000 2.480 150 K HA 0.763 5.083 4.320 0.001 0.000 0.258 150 K C -1.674 174.961 176.600 0.058 0.000 0.990 150 K CA -0.819 55.504 56.287 0.059 0.000 0.857 150 K CB 2.395 34.927 32.500 0.054 0.000 1.384 150 K HN 0.306 nan 8.250 nan 0.000 0.446 151 V N 1.109 121.063 119.914 0.067 0.000 3.120 151 V HA 0.558 4.679 4.120 0.001 0.000 0.303 151 V C -1.931 174.207 176.094 0.073 0.000 1.238 151 V CA -0.639 61.701 62.300 0.067 0.000 1.008 151 V CB 2.459 34.327 31.823 0.075 0.000 1.064 151 V HN 0.651 nan 8.190 nan 0.000 0.434 152 V N 6.107 126.060 119.914 0.065 0.000 2.443 152 V HA 0.563 4.683 4.120 0.001 0.000 0.293 152 V C -0.611 175.527 176.094 0.073 0.000 1.021 152 V CA -0.537 61.803 62.300 0.066 0.000 0.848 152 V CB 1.424 33.272 31.823 0.042 0.000 0.998 152 V HN 0.743 nan 8.190 nan 0.000 0.424 153 L N 5.420 126.703 121.223 0.100 0.000 2.329 153 L HA 0.708 5.048 4.340 0.001 0.000 0.279 153 L C -0.233 176.695 176.870 0.096 0.000 1.014 153 L CA -0.170 54.742 54.840 0.119 0.000 0.814 153 L CB 1.483 43.655 42.059 0.188 0.000 1.257 153 L HN 0.707 nan 8.230 nan 0.000 0.424 154 R N 4.526 125.077 120.500 0.085 0.000 2.562 154 R HA 0.663 5.004 4.340 0.001 0.000 0.298 154 R C -1.696 174.689 176.300 0.140 0.000 0.961 154 R CA -0.562 55.567 56.100 0.047 0.000 0.881 154 R CB 1.151 31.464 30.300 0.021 0.000 1.159 154 R HN 0.676 nan 8.270 nan 0.000 0.450 155 F N 0.557 120.491 119.950 -0.027 0.000 2.613 155 F HA 0.518 5.046 4.527 0.002 0.000 0.314 155 F C -1.290 174.479 175.800 -0.051 0.000 1.075 155 F CA -1.269 56.703 58.000 -0.046 0.000 0.945 155 F CB 1.311 40.222 39.000 -0.149 0.000 1.310 155 F HN 0.290 nan 8.300 nan 0.000 0.467 156 K N 1.964 122.394 120.400 0.051 0.000 2.227 156 K HA 0.700 5.021 4.320 0.001 0.000 0.280 156 K C -0.535 176.014 176.600 -0.084 0.000 1.041 156 K CA -0.667 55.430 56.287 -0.316 0.000 0.905 156 K CB 1.341 33.612 32.500 -0.382 0.000 1.068 156 K HN 0.929 nan 8.250 nan 0.000 0.470 157 A N 3.786 126.475 122.820 -0.219 0.000 3.004 157 A HA 0.086 4.407 4.320 0.001 0.000 0.286 157 A C 0.933 178.486 177.584 -0.050 0.000 1.632 157 A CA -0.396 51.617 52.037 -0.040 0.000 1.339 157 A CB -0.642 18.308 19.000 -0.083 0.000 1.136 157 A HN 0.907 nan 8.150 nan 0.000 0.577 158 T N -1.315 113.218 114.554 -0.035 0.000 3.085 158 T HA 0.117 4.468 4.350 0.001 0.000 0.263 158 T C 0.720 175.451 174.700 0.052 0.000 1.127 158 T CA 0.479 62.570 62.100 -0.015 0.000 1.103 158 T CB -0.088 68.771 68.868 -0.015 0.000 0.921 158 T HN 0.572 nan 8.240 nan 0.000 0.510 159 R N 0.631 121.173 120.500 0.070 0.000 2.575 159 R HA 0.711 5.052 4.340 0.001 0.000 0.293 159 R C -0.942 175.534 176.300 0.292 0.000 0.983 159 R CA -0.756 55.458 56.100 0.190 0.000 0.887 159 R CB 1.949 32.379 30.300 0.216 0.000 1.184 159 R HN 0.233 nan 8.270 nan 0.000 0.445 160 A N 1.715 124.691 122.820 0.260 0.000 2.388 160 A HA 0.774 5.095 4.320 0.001 0.000 0.257 160 A C 0.337 177.930 177.584 0.016 0.000 1.095 160 A CA 0.408 52.550 52.037 0.175 0.000 0.791 160 A CB 0.697 19.675 19.000 -0.037 0.000 1.029 160 A HN 0.890 nan 8.150 nan 0.000 0.489 161 G N -0.852 107.857 108.800 -0.151 0.000 2.361 161 G HA2 0.593 4.554 3.960 0.001 0.000 0.305 161 G HA3 0.593 4.554 3.960 0.001 0.000 0.305 161 G C -0.598 173.819 174.900 -0.805 0.000 1.367 161 G CA -0.124 44.317 45.100 -1.099 0.000 0.951 161 G HN 1.878 nan 8.290 nan 0.000 0.615 162 A N -0.389 121.834 122.820 -0.996 0.000 2.309 162 A HA 0.880 5.200 4.320 0.001 0.000 0.298 162 A C -0.934 176.280 177.584 -0.617 0.000 1.165 162 A CA -0.138 51.607 52.037 -0.486 0.000 0.821 162 A CB 0.188 18.987 19.000 -0.335 0.000 1.102 162 A HN 1.042 nan 8.150 nan 0.000 0.500 163 F N 1.068 120.954 119.950 -0.107 0.000 2.576 163 F HA 0.451 4.979 4.527 0.001 0.000 0.313 163 F C 0.210 175.957 175.800 -0.088 0.000 1.078 163 F CA -0.774 57.206 58.000 -0.034 0.000 0.921 163 F CB 2.034 41.063 39.000 0.048 0.000 1.232 163 F HN 0.334 nan 8.300 nan 0.000 0.459 164 V N 2.548 122.487 119.914 0.042 0.000 2.811 164 V HA 0.102 4.223 4.120 0.001 0.000 0.302 164 V C -0.737 175.212 176.094 -0.242 0.000 1.063 164 V CA -0.245 61.932 62.300 -0.205 0.000 1.088 164 V CB 0.538 32.176 31.823 -0.307 0.000 0.982 164 V HN 0.626 nan 8.190 nan 0.000 0.485 165 Y N 2.830 122.970 120.300 -0.268 0.000 2.485 165 Y HA 0.870 5.421 4.550 0.001 0.000 0.345 165 Y C -0.488 175.241 175.900 -0.286 0.000 0.998 165 Y CA -1.504 56.311 58.100 -0.474 0.000 1.059 165 Y CB 1.286 39.232 38.460 -0.858 0.000 1.234 165 Y HN 0.866 nan 8.280 nan 0.000 0.461 166 H N 0.115 119.155 119.070 -0.050 0.000 3.014 166 H HA 0.524 5.081 4.556 0.001 0.000 0.337 166 H C -1.528 173.961 175.328 0.268 0.000 1.320 166 H CA -1.510 54.636 56.048 0.165 0.000 1.128 166 H CB 0.865 30.671 29.762 0.072 0.000 1.862 166 H HN 1.105 nan 8.280 nan 0.000 0.536 167 C N 1.821 121.436 119.300 0.525 0.000 2.601 167 C HA 0.782 5.243 4.460 0.001 0.000 0.409 167 C C 0.636 175.800 174.990 0.290 0.000 1.293 167 C CA 0.654 59.879 59.018 0.345 0.000 2.101 167 C CB -1.027 26.862 27.740 0.248 0.000 2.639 167 C HN 0.948 nan 8.230 nan 0.000 0.592 168 A N 6.627 129.521 122.820 0.123 0.000 3.422 168 A HA 0.480 4.801 4.320 0.001 0.000 0.271 168 A C -2.059 175.529 177.584 0.007 0.000 1.104 168 A CA -0.502 51.603 52.037 0.113 0.000 0.899 168 A CB 0.254 19.345 19.000 0.152 0.000 1.309 168 A HN 0.677 nan 8.150 nan 0.000 0.580 169 P HA 0.238 nan 4.420 nan 0.000 0.233 169 P C 0.765 178.028 177.300 -0.062 0.000 1.167 169 P CA 1.571 64.595 63.100 -0.126 0.000 0.770 169 P CB 0.378 31.896 31.700 -0.304 0.000 0.837 170 G N -2.225 106.560 108.800 -0.024 0.000 2.435 170 G HA2 0.388 4.349 3.960 0.001 0.000 0.603 170 G HA3 0.388 4.349 3.960 0.001 0.000 0.603 170 G C 0.088 175.002 174.900 0.023 0.000 1.496 170 G CA -0.241 44.863 45.100 0.007 0.000 0.896 170 G HN 0.381 nan 8.290 nan 0.000 0.657 171 G N 2.064 110.885 108.800 0.035 0.000 2.614 171 G HA2 -0.103 3.858 3.960 0.001 0.000 0.303 171 G HA3 -0.103 3.858 3.960 0.001 0.000 0.303 171 G C -0.420 174.522 174.900 0.071 0.000 1.270 171 G CA 1.235 46.360 45.100 0.042 0.000 0.988 171 G HN 1.278 nan 8.290 nan 0.000 0.551 172 P HA 0.001 nan 4.420 nan 0.000 0.225 172 P C 2.165 179.597 177.300 0.220 0.000 1.148 172 P CA 1.773 64.951 63.100 0.130 0.000 0.779 172 P CB -0.034 31.738 31.700 0.120 0.000 0.780 173 M N -1.458 118.252 119.600 0.184 0.000 2.213 173 M HA -0.089 4.392 4.480 0.001 0.000 0.263 173 M C 2.013 178.499 176.300 0.311 0.000 1.062 173 M CA 1.290 56.782 55.300 0.319 0.000 1.105 173 M CB -1.304 31.353 32.600 0.095 0.000 1.385 173 M HN 0.019 nan 8.290 nan 0.000 0.417 174 I N 0.825 121.506 120.570 0.185 0.000 2.076 174 I HA -0.263 3.908 4.170 0.001 0.000 0.237 174 I C -0.368 175.879 176.117 0.216 0.000 1.059 174 I CA 1.831 63.236 61.300 0.175 0.000 1.317 174 I CB -2.158 35.927 38.000 0.142 0.000 1.037 174 I HN 0.154 nan 8.210 nan 0.000 0.398 175 P HA -0.219 nan 4.420 nan 0.000 0.217 175 P C 1.396 178.853 177.300 0.261 0.000 1.150 175 P CA 1.612 64.808 63.100 0.159 0.000 0.832 175 P CB -0.275 31.486 31.700 0.101 0.000 0.787 176 W N 1.077 122.476 121.300 0.166 0.000 2.355 176 W HA -0.152 4.508 4.660 0.001 0.000 0.309 176 W C 2.516 179.160 176.519 0.207 0.000 1.206 176 W CA 1.607 59.076 57.345 0.206 0.000 1.284 176 W CB -1.300 28.358 29.460 0.330 0.000 1.145 176 W HN 0.076 nan 8.180 nan 0.000 0.502 177 H N -1.170 117.914 119.070 0.023 0.000 2.357 177 H HA -0.145 4.412 4.556 0.001 0.000 0.301 177 H C 2.179 177.466 175.328 -0.069 0.000 1.082 177 H CA 2.007 57.958 56.048 -0.163 0.000 1.342 177 H CB -0.410 29.346 29.762 -0.010 0.000 1.389 177 H HN 0.014 nan 8.280 nan 0.000 0.511 178 V N 1.256 121.266 119.914 0.160 0.000 2.295 178 V HA -0.211 3.910 4.120 0.001 0.000 0.246 178 V C 2.767 178.907 176.094 0.077 0.000 1.049 178 V CA 1.754 64.115 62.300 0.102 0.000 1.024 178 V CB -0.558 31.283 31.823 0.029 0.000 0.648 178 V HN 0.391 nan 8.190 nan 0.000 0.447 179 V N -2.499 117.478 119.914 0.105 0.000 3.444 179 V HA 0.010 4.131 4.120 0.001 0.000 0.271 179 V C 1.732 177.971 176.094 0.241 0.000 1.188 179 V CA 1.667 64.074 62.300 0.178 0.000 1.168 179 V CB -0.361 31.639 31.823 0.295 0.000 0.810 179 V HN 0.441 nan 8.190 nan 0.000 0.500 180 S N 0.566 116.285 115.700 0.032 0.000 2.575 180 S HA 0.501 4.972 4.470 0.001 0.000 0.215 180 S C 1.531 176.104 174.600 -0.045 0.000 0.966 180 S CA 0.705 58.856 58.200 -0.081 0.000 0.911 180 S CB 0.482 63.423 63.200 -0.431 0.000 0.780 180 S HN 1.251 nan 8.310 nan 0.000 0.514 181 G N 1.387 110.227 108.800 0.067 0.000 2.192 181 G HA2 -0.169 3.791 3.960 0.001 0.000 0.193 181 G HA3 -0.169 3.791 3.960 0.001 0.000 0.193 181 G C 0.145 175.070 174.900 0.043 0.000 0.999 181 G CA -0.541 44.607 45.100 0.080 0.000 0.659 181 G HN 0.416 nan 8.290 nan 0.000 0.503 182 M N 1.445 121.053 119.600 0.013 0.000 3.213 182 M HA 0.562 5.043 4.480 0.001 0.000 0.275 182 M C 0.312 176.834 176.300 0.371 0.000 1.424 182 M CA 0.673 55.986 55.300 0.023 0.000 1.561 182 M CB 0.274 32.761 32.600 -0.188 0.000 1.109 182 M HN 0.675 nan 8.290 nan 0.000 0.552 183 A N 0.737 123.778 122.820 0.369 0.000 2.589 183 A HA 0.917 5.238 4.320 0.001 0.000 0.296 183 A C -0.563 176.979 177.584 -0.071 0.000 1.062 183 A CA -0.459 51.695 52.037 0.195 0.000 0.686 183 A CB 1.402 20.452 19.000 0.084 0.000 1.282 183 A HN 0.663 nan 8.150 nan 0.000 0.404 184 G N -1.147 107.209 108.800 -0.741 0.000 2.976 184 G HA2 0.642 4.603 3.960 0.001 0.000 0.276 184 G HA3 0.642 4.603 3.960 0.001 0.000 0.276 184 G C -1.098 173.187 174.900 -1.026 0.000 1.207 184 G CA 0.178 44.750 45.100 -0.880 0.000 0.803 184 G HN 2.020 nan 8.290 nan 0.000 0.572 185 C N -0.373 118.388 119.300 -0.897 0.000 2.880 185 C HA 0.806 5.267 4.460 0.001 0.000 0.320 185 C C -1.084 173.781 174.990 -0.208 0.000 1.176 185 C CA -0.726 57.967 59.018 -0.543 0.000 1.390 185 C CB 0.412 27.688 27.740 -0.774 0.000 1.846 185 C HN 0.840 nan 8.230 nan 0.000 0.478 186 I N 6.204 126.800 120.570 0.043 0.000 2.433 186 I HA 0.577 4.748 4.170 0.001 0.000 0.292 186 I C -0.598 175.567 176.117 0.080 0.000 1.001 186 I CA -0.644 60.720 61.300 0.106 0.000 1.119 186 I CB 1.438 39.606 38.000 0.281 0.000 1.289 186 I HN 0.905 nan 8.210 nan 0.000 0.438 187 M N 8.407 127.995 119.600 -0.020 0.000 2.149 187 M HA 0.465 4.946 4.480 0.001 0.000 0.342 187 M C -1.729 174.603 176.300 0.053 0.000 1.068 187 M CA -0.638 54.672 55.300 0.016 0.000 0.991 187 M CB 1.261 33.815 32.600 -0.076 0.000 1.596 187 M HN 0.412 nan 8.290 nan 0.000 0.439 188 V N 7.110 127.127 119.914 0.172 0.000 2.304 188 V HA 0.326 4.447 4.120 0.001 0.000 0.269 188 V C 0.018 176.214 176.094 0.170 0.000 1.036 188 V CA -0.582 61.801 62.300 0.139 0.000 0.840 188 V CB 0.611 32.564 31.823 0.216 0.000 1.036 188 V HN 0.834 nan 8.190 nan 0.000 0.466 189 L N 7.024 128.244 121.223 -0.005 0.000 2.395 189 L HA 0.389 4.730 4.340 0.001 0.000 0.269 189 L C -2.104 174.812 176.870 0.077 0.000 1.133 189 L CA -1.699 53.120 54.840 -0.035 0.000 0.812 189 L CB 1.179 43.123 42.059 -0.191 0.000 1.125 189 L HN 0.366 nan 8.230 nan 0.000 0.452 190 P HA 0.055 nan 4.420 nan 0.000 0.267 190 P C 0.053 177.465 177.300 0.186 0.000 1.200 190 P CA -0.110 63.048 63.100 0.097 0.000 0.772 190 P CB 0.457 32.169 31.700 0.020 0.000 0.855 191 R N 1.393 121.995 120.500 0.170 0.000 2.159 191 R HA -0.137 4.204 4.340 0.001 0.000 0.237 191 R C 0.213 176.519 176.300 0.011 0.000 1.131 191 R CA 1.394 57.542 56.100 0.081 0.000 0.982 191 R CB -0.412 29.905 30.300 0.028 0.000 0.868 191 R HN 0.526 nan 8.270 nan 0.000 0.453 192 D N -0.497 119.928 120.400 0.042 0.000 2.358 192 D HA 0.195 4.836 4.640 0.001 0.000 0.224 192 D C 0.548 176.848 176.300 -0.000 0.000 1.123 192 D CA 0.521 54.526 54.000 0.009 0.000 0.833 192 D CB 0.585 41.398 40.800 0.022 0.000 0.946 192 D HN 0.334 nan 8.370 nan 0.000 0.505 193 G N 0.244 109.050 108.800 0.011 0.000 2.828 193 G HA2 -0.242 3.719 3.960 0.001 0.000 0.463 193 G HA3 -0.242 3.719 3.960 0.001 0.000 0.463 193 G C -0.295 174.544 174.900 -0.102 0.000 1.394 193 G CA -0.868 44.204 45.100 -0.047 0.000 0.862 193 G HN 0.223 nan 8.290 nan 0.000 0.540 194 L N 0.426 121.538 121.223 -0.184 0.000 2.461 194 L HA 0.433 4.774 4.340 0.001 0.000 0.272 194 L C 0.772 177.637 176.870 -0.008 0.000 1.197 194 L CA -0.135 54.576 54.840 -0.215 0.000 0.836 194 L CB 0.467 42.353 42.059 -0.289 0.000 1.105 194 L HN 0.464 nan 8.230 nan 0.000 0.477 195 K N 1.250 121.714 120.400 0.106 0.000 2.385 195 K HA 0.350 4.671 4.320 0.001 0.000 0.248 195 K C -0.955 175.808 176.600 0.271 0.000 0.955 195 K CA -0.835 55.544 56.287 0.153 0.000 0.816 195 K CB 2.196 34.776 32.500 0.134 0.000 1.250 195 K HN 0.582 nan 8.250 nan 0.000 0.434 196 D N -0.085 120.404 120.400 0.147 0.000 2.478 196 D HA -0.019 4.622 4.640 0.001 0.000 0.274 196 D C 1.235 177.566 176.300 0.052 0.000 1.234 196 D CA 0.112 54.182 54.000 0.116 0.000 1.069 196 D CB 0.062 40.880 40.800 0.030 0.000 1.113 196 D HN 0.612 nan 8.370 nan 0.000 0.571 197 H N -1.395 117.669 119.070 -0.009 0.000 2.518 197 H HA -0.001 4.556 4.556 0.001 0.000 0.289 197 H C 0.203 175.542 175.328 0.017 0.000 1.051 197 H CA 1.029 57.071 56.048 -0.009 0.000 1.280 197 H CB -0.226 29.500 29.762 -0.061 0.000 1.380 197 H HN 0.584 nan 8.280 nan 0.000 0.566 198 E N -0.025 119.894 120.200 -0.468 0.000 2.501 198 E HA 0.222 4.573 4.350 0.001 0.000 0.200 198 E C 0.770 177.298 176.600 -0.119 0.000 1.016 198 E CA 0.087 56.326 56.400 -0.269 0.000 0.921 198 E CB 0.671 30.157 29.700 -0.357 0.000 1.034 198 E HN 0.663 nan 8.360 nan 0.000 0.468 199 G N 2.385 111.151 108.800 -0.057 0.000 2.148 199 G HA2 -0.317 3.643 3.960 0.001 0.000 0.254 199 G HA3 -0.317 3.643 3.960 0.001 0.000 0.254 199 G C 0.089 174.985 174.900 -0.007 0.000 0.981 199 G CA 0.175 45.278 45.100 0.004 0.000 0.670 199 G HN 0.142 nan 8.290 nan 0.000 0.528 200 K N 1.441 121.815 120.400 -0.042 0.000 2.218 200 K HA 0.384 4.705 4.320 0.001 0.000 0.276 200 K C -2.238 174.363 176.600 0.002 0.000 1.022 200 K CA -1.631 54.638 56.287 -0.030 0.000 0.946 200 K CB 1.310 33.775 32.500 -0.057 0.000 1.000 200 K HN 0.093 nan 8.250 nan 0.000 0.468 201 P HA 0.028 nan 4.420 nan 0.000 0.268 201 P C -0.618 176.686 177.300 0.007 0.000 1.204 201 P CA -0.121 62.981 63.100 0.003 0.000 0.768 201 P CB 0.802 32.494 31.700 -0.014 0.000 0.842 202 V N 5.356 125.280 119.914 0.017 0.000 2.735 202 V HA 0.467 4.588 4.120 0.001 0.000 0.310 202 V C 0.094 176.181 176.094 -0.011 0.000 1.061 202 V CA -0.719 61.602 62.300 0.035 0.000 0.913 202 V CB 2.295 34.189 31.823 0.119 0.000 1.005 202 V HN 0.506 nan 8.190 nan 0.000 0.428 203 R N 3.369 123.853 120.500 -0.027 0.000 2.628 203 R HA 0.549 4.890 4.340 0.001 0.000 0.288 203 R C -1.657 174.608 176.300 -0.058 0.000 0.980 203 R CA -0.661 55.364 56.100 -0.125 0.000 0.891 203 R CB 2.430 32.643 30.300 -0.145 0.000 1.188 203 R HN 0.783 nan 8.270 nan 0.000 0.450 204 Y N -0.499 119.776 120.300 -0.042 0.000 2.419 204 Y HA 0.403 4.954 4.550 0.001 0.000 0.328 204 Y C 0.283 176.146 175.900 -0.061 0.000 1.162 204 Y CA -0.901 57.170 58.100 -0.049 0.000 1.174 204 Y CB 1.014 39.435 38.460 -0.064 0.000 1.228 204 Y HN 0.463 nan 8.280 nan 0.000 0.473 205 D N 0.834 121.315 120.400 0.134 0.000 2.240 205 D HA 0.044 4.685 4.640 0.001 0.000 0.206 205 D C -0.192 176.158 176.300 0.084 0.000 0.963 205 D CA 1.135 55.169 54.000 0.056 0.000 0.863 205 D CB 0.377 41.194 40.800 0.029 0.000 0.973 205 D HN 0.638 nan 8.370 nan 0.000 0.501 206 T N 0.479 115.082 114.554 0.082 0.000 2.993 206 T HA 0.390 4.740 4.350 0.001 0.000 0.312 206 T C -0.463 174.027 174.700 -0.348 0.000 1.115 206 T CA -0.677 61.332 62.100 -0.152 0.000 1.027 206 T CB 3.007 71.663 68.868 -0.353 0.000 1.116 206 T HN -0.300 nan 8.240 nan 0.000 0.464 207 V N 2.606 122.248 119.914 -0.453 0.000 2.483 207 V HA 0.583 4.704 4.120 0.001 0.000 0.295 207 V C -1.249 174.477 176.094 -0.613 0.000 1.035 207 V CA -0.929 61.008 62.300 -0.605 0.000 0.896 207 V CB 0.756 32.291 31.823 -0.481 0.000 0.986 207 V HN 0.770 nan 8.190 nan 0.000 0.447 208 Y N 2.973 123.050 120.300 -0.371 0.000 2.364 208 Y HA 0.500 5.051 4.550 0.001 0.000 0.340 208 Y C -0.451 175.353 175.900 -0.160 0.000 0.975 208 Y CA -1.231 56.680 58.100 -0.314 0.000 1.089 208 Y CB 1.653 39.875 38.460 -0.396 0.000 1.192 208 Y HN 0.682 nan 8.280 nan 0.000 0.454 209 Y N 5.282 125.527 120.300 -0.091 0.000 2.404 209 Y HA 0.453 5.004 4.550 0.001 0.000 0.344 209 Y C -1.045 174.749 175.900 -0.177 0.000 0.970 209 Y CA -1.960 56.069 58.100 -0.120 0.000 1.180 209 Y CB 0.260 38.658 38.460 -0.103 0.000 1.138 209 Y HN 0.370 nan 8.280 nan 0.000 0.510 210 I N 6.613 127.000 120.570 -0.305 0.000 2.306 210 I HA 0.289 4.460 4.170 0.001 0.000 0.288 210 I C 0.744 176.416 176.117 -0.743 0.000 1.036 210 I CA -0.494 60.418 61.300 -0.645 0.000 1.221 210 I CB 0.623 38.119 38.000 -0.840 0.000 1.385 210 I HN 0.837 nan 8.210 nan 0.000 0.472 211 G N 5.611 113.930 108.800 -0.803 0.000 2.356 211 G HA2 0.337 4.297 3.960 0.001 0.000 0.312 211 G HA3 0.337 4.297 3.960 0.001 0.000 0.312 211 G C -0.226 174.569 174.900 -0.174 0.000 1.096 211 G CA -0.384 44.398 45.100 -0.529 0.000 0.950 211 G HN 0.667 nan 8.290 nan 0.000 0.428 212 E N 1.614 121.792 120.200 -0.037 0.000 2.197 212 E HA 0.517 4.867 4.350 0.001 0.000 0.281 212 E C -0.227 176.410 176.600 0.063 0.000 0.995 212 E CA -0.562 55.949 56.400 0.185 0.000 0.808 212 E CB 0.869 30.814 29.700 0.408 0.000 1.093 212 E HN 0.462 nan 8.360 nan 0.000 0.394 213 S N 3.508 119.208 115.700 -0.000 0.000 2.571 213 S HA 0.331 4.802 4.470 0.001 0.000 0.284 213 S C -1.013 173.357 174.600 -0.383 0.000 1.128 213 S CA -1.168 56.939 58.200 -0.156 0.000 0.970 213 S CB 1.365 64.519 63.200 -0.076 0.000 1.039 213 S HN 0.515 nan 8.310 nan 0.000 0.485 214 D N 1.685 121.834 120.400 -0.419 0.000 2.210 214 D HA 0.433 5.074 4.640 0.001 0.000 0.249 214 D C -0.491 175.371 176.300 -0.730 0.000 1.062 214 D CA -0.258 53.473 54.000 -0.447 0.000 0.891 214 D CB 0.565 41.258 40.800 -0.179 0.000 1.186 214 D HN 0.662 nan 8.370 nan 0.000 0.432 215 H N 0.534 119.421 119.070 -0.306 0.000 2.865 215 H HA 0.270 4.827 4.556 0.002 0.000 0.372 215 H C -0.930 174.087 175.328 -0.518 0.000 1.173 215 H CA -0.608 55.326 56.048 -0.190 0.000 1.147 215 H CB 1.574 31.295 29.762 -0.068 0.000 1.805 215 H HN 0.434 nan 8.280 nan 0.000 0.553 216 Y N 1.098 121.533 120.300 0.225 0.000 2.470 216 Y HA 0.193 4.744 4.550 0.002 0.000 0.352 216 Y C -0.071 175.955 175.900 0.209 0.000 0.967 216 Y CA -0.516 57.691 58.100 0.178 0.000 1.121 216 Y CB 0.451 38.988 38.460 0.130 0.000 1.149 216 Y HN 0.338 nan 8.280 nan 0.000 0.641 217 I N 3.654 124.397 120.570 0.287 0.000 2.452 217 I HA 0.188 4.359 4.170 0.001 0.000 0.287 217 I C -2.234 174.140 176.117 0.428 0.000 1.079 217 I CA -2.940 58.553 61.300 0.323 0.000 1.387 217 I CB 0.248 38.349 38.000 0.169 0.000 1.404 217 I HN 0.159 nan 8.210 nan 0.000 0.522 218 P HA 0.215 nan 4.420 nan 0.000 0.269 218 P C -0.538 176.947 177.300 0.309 0.000 1.215 218 P CA -0.259 63.041 63.100 0.333 0.000 0.780 218 P CB 0.809 32.723 31.700 0.356 0.000 0.898 219 K N 1.510 121.999 120.400 0.149 0.000 2.318 219 K HA 0.336 4.657 4.320 0.001 0.000 0.249 219 K C -0.499 176.091 176.600 -0.016 0.000 0.942 219 K CA -0.835 55.441 56.287 -0.018 0.000 0.808 219 K CB 1.537 33.952 32.500 -0.142 0.000 1.189 219 K HN 0.412 nan 8.250 nan 0.000 0.428 220 D N 1.519 121.885 120.400 -0.057 0.000 2.371 220 D HA -0.055 4.586 4.640 0.001 0.000 0.242 220 D C 1.118 177.385 176.300 -0.055 0.000 1.218 220 D CA 0.137 54.111 54.000 -0.043 0.000 0.945 220 D CB 0.962 41.731 40.800 -0.051 0.000 1.137 220 D HN 0.558 nan 8.370 nan 0.000 0.464 221 E N 0.627 120.805 120.200 -0.036 0.000 2.219 221 E HA -0.209 4.142 4.350 0.001 0.000 0.198 221 E C 0.775 177.345 176.600 -0.049 0.000 0.998 221 E CA 1.331 57.710 56.400 -0.035 0.000 0.818 221 E CB -0.069 29.617 29.700 -0.023 0.000 0.741 221 E HN 0.450 nan 8.360 nan 0.000 0.477 222 D N -1.853 118.513 120.400 -0.058 0.000 2.328 222 D HA 0.099 4.739 4.640 0.001 0.000 0.226 222 D C 1.285 177.528 176.300 -0.094 0.000 1.066 222 D CA 0.729 54.691 54.000 -0.063 0.000 0.861 222 D CB -0.102 40.667 40.800 -0.052 0.000 0.912 222 D HN 0.259 nan 8.370 nan 0.000 0.521 223 G N 0.045 108.766 108.800 -0.131 0.000 2.195 223 G HA2 -0.274 3.686 3.960 0.001 0.000 0.246 223 G HA3 -0.274 3.686 3.960 0.001 0.000 0.246 223 G C 0.524 175.212 174.900 -0.355 0.000 0.984 223 G CA 0.427 45.402 45.100 -0.209 0.000 0.633 223 G HN 0.767 nan 8.290 nan 0.000 0.525 224 T N -1.009 113.391 114.554 -0.256 0.000 2.904 224 T HA 0.595 4.946 4.350 0.001 0.000 0.290 224 T C 0.131 174.645 174.700 -0.311 0.000 1.018 224 T CA -0.467 61.482 62.100 -0.252 0.000 1.075 224 T CB 1.517 70.332 68.868 -0.088 0.000 0.986 224 T HN 0.271 nan 8.240 nan 0.000 0.523 225 Y N 0.970 121.298 120.300 0.047 0.000 2.299 225 Y HA 0.408 4.958 4.550 0.001 0.000 0.326 225 Y C 1.005 176.913 175.900 0.014 0.000 1.164 225 Y CA -1.058 57.082 58.100 0.066 0.000 1.234 225 Y CB 0.745 39.272 38.460 0.113 0.000 1.219 225 Y HN 0.507 nan 8.280 nan 0.000 0.497 226 M N 4.238 123.920 119.600 0.136 0.000 2.241 226 M HA 0.379 4.860 4.480 0.001 0.000 0.335 226 M C -0.120 176.009 176.300 -0.285 0.000 1.122 226 M CA -0.181 55.038 55.300 -0.135 0.000 1.164 226 M CB 0.598 33.069 32.600 -0.214 0.000 1.459 226 M HN 0.456 nan 8.290 nan 0.000 0.461 227 R N 1.703 121.884 120.500 -0.532 0.000 2.711 227 R HA 0.729 5.070 4.340 0.001 0.000 0.284 227 R C -1.428 174.425 176.300 -0.745 0.000 0.968 227 R CA -0.421 55.414 56.100 -0.441 0.000 0.924 227 R CB 1.520 31.674 30.300 -0.243 0.000 1.162 227 R HN 0.551 nan 8.270 nan 0.000 0.465 228 F N -1.210 118.761 119.950 0.036 0.000 2.620 228 F HA 0.209 4.737 4.527 0.002 0.000 0.320 228 F C 1.560 177.375 175.800 0.025 0.000 1.069 228 F CA -0.731 57.295 58.000 0.043 0.000 0.953 228 F CB 1.755 40.803 39.000 0.080 0.000 1.322 228 F HN 0.512 nan 8.300 nan 0.000 0.479 229 S N -1.188 114.656 115.700 0.239 0.000 2.446 229 S HA 0.152 4.623 4.470 0.001 0.000 0.225 229 S C -0.379 174.295 174.600 0.123 0.000 1.016 229 S CA 0.875 59.152 58.200 0.127 0.000 0.943 229 S CB -0.708 62.552 63.200 0.099 0.000 0.786 229 S HN 0.760 nan 8.310 nan 0.000 0.508 230 D N -1.623 118.875 120.400 0.164 0.000 2.725 230 D HA 0.368 5.009 4.640 0.001 0.000 0.292 230 D C -2.954 173.439 176.300 0.155 0.000 1.288 230 D CA -1.575 52.502 54.000 0.128 0.000 0.784 230 D CB 0.441 41.300 40.800 0.099 0.000 1.308 230 D HN -0.251 nan 8.370 nan 0.000 0.429 231 P HA -0.126 nan 4.420 nan 0.000 0.215 231 P C 1.091 178.624 177.300 0.390 0.000 1.157 231 P CA 1.394 64.653 63.100 0.265 0.000 0.868 231 P CB 0.054 31.836 31.700 0.137 0.000 0.788 232 S N -0.320 115.549 115.700 0.281 0.000 2.382 232 S HA -0.213 4.258 4.470 0.001 0.000 0.228 232 S C 1.954 176.574 174.600 0.032 0.000 1.027 232 S CA 1.218 59.497 58.200 0.131 0.000 0.991 232 S CB -0.887 62.351 63.200 0.064 0.000 0.823 232 S HN 0.348 nan 8.310 nan 0.000 0.469 233 E N 0.865 121.091 120.200 0.042 0.000 2.118 233 E HA -0.133 4.218 4.350 0.001 0.000 0.195 233 E C 1.912 178.360 176.600 -0.254 0.000 0.992 233 E CA 1.105 57.511 56.400 0.011 0.000 0.804 233 E CB -0.304 29.487 29.700 0.151 0.000 0.741 233 E HN 0.544 nan 8.360 nan 0.000 0.458 234 G N -0.666 107.802 108.800 -0.555 0.000 2.985 234 G HA2 -0.188 3.773 3.960 0.001 0.000 0.209 234 G HA3 -0.188 3.773 3.960 0.001 0.000 0.209 234 G C 1.025 175.571 174.900 -0.590 0.000 1.165 234 G CA 0.127 44.366 45.100 -1.435 0.000 0.776 234 G HN 0.304 nan 8.290 nan 0.000 0.541 235 Y N 1.681 121.739 120.300 -0.403 0.000 2.070 235 Y HA -0.204 4.347 4.550 0.001 0.000 0.280 235 Y C 2.633 178.312 175.900 -0.368 0.000 1.148 235 Y CA 2.376 60.188 58.100 -0.479 0.000 1.125 235 Y CB -0.140 37.867 38.460 -0.756 0.000 0.975 235 Y HN 0.354 nan 8.280 nan 0.000 0.492 236 E N -0.266 119.719 120.200 -0.359 0.000 2.085 236 E HA -0.238 4.113 4.350 0.001 0.000 0.194 236 E C 1.856 178.290 176.600 -0.277 0.000 0.994 236 E CA 1.343 57.534 56.400 -0.348 0.000 0.801 236 E CB -0.221 29.404 29.700 -0.125 0.000 0.743 236 E HN 0.580 nan 8.360 nan 0.000 0.453 237 D N 0.470 120.759 120.400 -0.184 0.000 2.144 237 D HA -0.163 4.478 4.640 0.001 0.000 0.199 237 D C 1.927 178.195 176.300 -0.053 0.000 0.984 237 D CA 0.900 54.869 54.000 -0.051 0.000 0.834 237 D CB -0.166 40.706 40.800 0.120 0.000 0.955 237 D HN 0.160 nan 8.370 nan 0.000 0.465 238 M N 0.483 120.005 119.600 -0.130 0.000 2.117 238 M HA -0.157 4.324 4.480 0.001 0.000 0.262 238 M C 2.067 178.298 176.300 -0.116 0.000 1.065 238 M CA 1.050 56.332 55.300 -0.031 0.000 1.114 238 M CB 0.081 32.712 32.600 0.053 0.000 1.361 238 M HN -0.180 nan 8.290 nan 0.000 0.408 239 V N 0.858 120.555 119.914 -0.360 0.000 2.332 239 V HA -0.306 3.815 4.120 0.001 0.000 0.248 239 V C 2.644 178.630 176.094 -0.180 0.000 1.055 239 V CA 2.054 64.141 62.300 -0.355 0.000 1.038 239 V CB -1.416 30.074 31.823 -0.556 0.000 0.651 239 V HN 0.670 nan 8.190 nan 0.000 0.450 240 A N -0.290 122.451 122.820 -0.132 0.000 1.902 240 A HA -0.158 4.163 4.320 0.001 0.000 0.217 240 A C 2.356 179.937 177.584 -0.005 0.000 1.181 240 A CA 2.124 54.126 52.037 -0.058 0.000 0.623 240 A CB -0.626 18.355 19.000 -0.033 0.000 0.818 240 A HN 0.380 nan 8.150 nan 0.000 0.443 241 V N -0.234 119.705 119.914 0.041 0.000 2.307 241 V HA -0.326 3.795 4.120 0.001 0.000 0.245 241 V C 2.594 178.757 176.094 0.115 0.000 1.045 241 V CA 2.220 64.600 62.300 0.133 0.000 1.024 241 V CB -0.888 31.081 31.823 0.243 0.000 0.651 241 V HN 0.564 nan 8.190 nan 0.000 0.449 242 M N 0.060 119.637 119.600 -0.038 0.000 2.106 242 M HA -0.238 4.243 4.480 0.001 0.000 0.259 242 M C 1.974 178.162 176.300 -0.187 0.000 1.068 242 M CA 1.992 57.094 55.300 -0.330 0.000 1.100 242 M CB -0.709 31.686 32.600 -0.343 0.000 1.351 242 M HN 0.299 nan 8.290 nan 0.000 0.404 243 D N -0.157 120.184 120.400 -0.099 0.000 2.221 243 D HA -0.132 4.509 4.640 0.001 0.000 0.204 243 D C 2.094 178.383 176.300 -0.018 0.000 0.982 243 D CA 1.965 55.930 54.000 -0.058 0.000 0.857 243 D CB -0.419 40.353 40.800 -0.048 0.000 0.934 243 D HN 0.500 nan 8.370 nan 0.000 0.475 244 T N -1.741 112.822 114.554 0.016 0.000 3.055 244 T HA -0.008 4.343 4.350 0.001 0.000 0.265 244 T C 1.608 176.347 174.700 0.065 0.000 1.111 244 T CA 0.143 62.270 62.100 0.044 0.000 1.118 244 T CB -0.120 68.789 68.868 0.068 0.000 0.909 244 T HN 0.265 nan 8.240 nan 0.000 0.501 245 L N -0.922 120.345 121.223 0.074 0.000 4.429 245 L HA -0.133 4.207 4.340 0.001 0.000 0.422 245 L C -0.292 176.719 176.870 0.235 0.000 1.149 245 L CA 0.217 55.130 54.840 0.122 0.000 0.972 245 L CB -1.911 40.186 42.059 0.063 0.000 2.059 245 L HN 0.448 nan 8.230 nan 0.000 0.870 246 I N 1.146 121.866 120.570 0.250 0.000 2.307 246 I HA 0.323 4.494 4.170 0.001 0.000 0.289 246 I C -1.865 174.331 176.117 0.133 0.000 1.021 246 I CA -1.773 59.625 61.300 0.164 0.000 1.224 246 I CB 1.081 39.135 38.000 0.089 0.000 1.376 246 I HN -0.231 nan 8.210 nan 0.000 0.470 247 P HA 0.091 nan 4.420 nan 0.000 0.271 247 P C 0.650 177.779 177.300 -0.284 0.000 1.216 247 P CA -0.293 62.454 63.100 -0.588 0.000 0.776 247 P CB 0.981 32.354 31.700 -0.544 0.000 0.881 248 S N 1.409 116.962 115.700 -0.245 0.000 2.406 248 S HA -0.062 4.409 4.470 0.001 0.000 0.228 248 S C 0.241 174.502 174.600 -0.567 0.000 1.020 248 S CA 0.880 58.959 58.200 -0.201 0.000 0.965 248 S CB -0.788 62.441 63.200 0.049 0.000 0.798 248 S HN 0.584 nan 8.310 nan 0.000 0.488 249 H N -0.768 118.193 119.070 -0.182 0.000 2.930 249 H HA 0.699 5.256 4.556 0.001 0.000 0.371 249 H C -1.324 173.905 175.328 -0.166 0.000 1.169 249 H CA -0.739 55.219 56.048 -0.150 0.000 1.157 249 H CB 1.583 31.262 29.762 -0.139 0.000 1.789 249 H HN 0.125 nan 8.280 nan 0.000 0.547 250 I N 2.857 123.393 120.570 -0.057 0.000 2.497 250 I HA 0.390 4.561 4.170 0.001 0.000 0.284 250 I C -0.819 175.193 176.117 -0.175 0.000 1.060 250 I CA -0.916 60.305 61.300 -0.132 0.000 1.071 250 I CB 1.448 39.351 38.000 -0.162 0.000 1.216 250 I HN 0.356 nan 8.210 nan 0.000 0.442 251 V N 1.883 121.720 119.914 -0.129 0.000 3.001 251 V HA 0.655 4.776 4.120 0.001 0.000 0.314 251 V C -1.124 174.900 176.094 -0.118 0.000 1.099 251 V CA -0.753 61.444 62.300 -0.172 0.000 0.989 251 V CB 2.389 34.186 31.823 -0.043 0.000 1.040 251 V HN 0.334 nan 8.190 nan 0.000 0.434 252 F N 1.487 121.395 119.950 -0.069 0.000 2.443 252 F HA 0.582 5.110 4.527 0.001 0.000 0.335 252 F C 1.175 176.892 175.800 -0.139 0.000 1.104 252 F CA -0.828 57.096 58.000 -0.126 0.000 1.013 252 F CB 0.713 39.637 39.000 -0.127 0.000 1.136 252 F HN 0.922 nan 8.300 nan 0.000 0.470 253 N N 1.617 120.327 118.700 0.016 0.000 2.725 253 N HA -0.230 4.511 4.740 0.001 0.000 0.249 253 N C 0.999 176.490 175.510 -0.032 0.000 1.103 253 N CA 0.677 53.691 53.050 -0.059 0.000 0.707 253 N CB -0.698 37.747 38.487 -0.070 0.000 1.043 253 N HN 1.177 nan 8.380 nan 0.000 0.553 254 G N -2.005 106.787 108.800 -0.013 0.000 2.176 254 G HA2 -0.028 3.933 3.960 0.001 0.000 0.253 254 G HA3 -0.028 3.933 3.960 0.001 0.000 0.253 254 G C -0.033 174.811 174.900 -0.094 0.000 0.979 254 G CA 0.719 45.796 45.100 -0.038 0.000 0.641 254 G HN 1.348 nan 8.290 nan 0.000 0.530 255 A N -1.346 121.425 122.820 -0.083 0.000 2.605 255 A HA 0.758 5.078 4.320 0.001 0.000 0.294 255 A C -0.223 177.294 177.584 -0.111 0.000 1.062 255 A CA 0.091 52.052 52.037 -0.128 0.000 0.682 255 A CB 1.125 20.047 19.000 -0.131 0.000 1.278 255 A HN 1.430 nan 8.150 nan 0.000 0.410 256 V N 1.537 121.374 119.914 -0.128 0.000 2.599 256 V HA 0.398 4.519 4.120 0.001 0.000 0.300 256 V C 1.697 177.731 176.094 -0.100 0.000 1.034 256 V CA 1.975 64.210 62.300 -0.108 0.000 1.115 256 V CB 0.477 32.251 31.823 -0.083 0.000 0.934 256 V HN 2.455 nan 8.190 nan 0.000 0.485 257 G N 3.930 112.668 108.800 -0.103 0.000 2.168 257 G HA2 -0.274 3.687 3.960 0.001 0.000 0.263 257 G HA3 -0.274 3.687 3.960 0.001 0.000 0.263 257 G C 1.024 175.877 174.900 -0.078 0.000 0.977 257 G CA 0.615 45.656 45.100 -0.099 0.000 0.659 257 G HN 1.384 nan 8.290 nan 0.000 0.533 258 A N -0.477 122.305 122.820 -0.063 0.000 1.940 258 A HA 0.258 4.579 4.320 0.001 0.000 0.219 258 A C 1.979 179.540 177.584 -0.039 0.000 1.176 258 A CA 1.677 53.687 52.037 -0.043 0.000 0.631 258 A CB -0.161 18.817 19.000 -0.036 0.000 0.814 258 A HN 0.945 nan 8.150 nan 0.000 0.446 259 L N 0.558 121.756 121.223 -0.042 0.000 2.928 259 L HA 0.184 4.525 4.340 0.001 0.000 0.246 259 L C 0.545 177.361 176.870 -0.090 0.000 1.239 259 L CA 0.071 54.874 54.840 -0.061 0.000 1.035 259 L CB -0.253 41.770 42.059 -0.060 0.000 1.360 259 L HN 0.488 nan 8.230 nan 0.000 0.529 260 T N -4.587 109.898 114.554 -0.115 0.000 2.888 260 T HA 0.764 5.114 4.350 0.001 0.000 0.288 260 T C 0.866 175.556 174.700 -0.016 0.000 1.063 260 T CA 0.076 62.081 62.100 -0.158 0.000 1.010 260 T CB 2.422 71.051 68.868 -0.398 0.000 1.214 260 T HN 0.230 nan 8.240 nan 0.000 0.533 261 G N 1.062 109.904 108.800 0.070 0.000 2.665 261 G HA2 -0.350 3.611 3.960 0.001 0.000 0.326 261 G HA3 -0.350 3.611 3.960 0.001 0.000 0.326 261 G C 0.805 175.739 174.900 0.056 0.000 1.231 261 G CA 0.835 45.977 45.100 0.069 0.000 0.992 261 G HN 0.933 nan 8.290 nan 0.000 0.549 262 E N 1.176 121.398 120.200 0.038 0.000 2.268 262 E HA 0.057 4.408 4.350 0.001 0.000 0.195 262 E C 2.450 179.077 176.600 0.045 0.000 0.995 262 E CA 0.739 57.163 56.400 0.040 0.000 0.836 262 E CB -0.315 29.404 29.700 0.031 0.000 0.763 262 E HN 0.601 nan 8.360 nan 0.000 0.491 263 G N 0.878 109.696 108.800 0.030 0.000 3.141 263 G HA2 0.248 4.209 3.960 0.001 0.000 0.218 263 G HA3 0.248 4.209 3.960 0.001 0.000 0.218 263 G C 0.469 175.369 174.900 -0.001 0.000 1.170 263 G CA 0.172 45.287 45.100 0.025 0.000 0.769 263 G HN 0.208 nan 8.290 nan 0.000 0.546 264 A N 0.363 123.197 122.820 0.022 0.000 2.531 264 A HA 0.477 4.798 4.320 0.001 0.000 0.236 264 A C 0.588 178.154 177.584 -0.031 0.000 1.062 264 A CA -0.119 51.933 52.037 0.026 0.000 0.760 264 A CB 0.252 19.317 19.000 0.108 0.000 0.995 264 A HN 0.312 nan 8.150 nan 0.000 0.501 265 L N 1.264 122.415 121.223 -0.120 0.000 2.472 265 L HA 0.330 4.671 4.340 0.001 0.000 0.260 265 L C 0.577 177.402 176.870 -0.074 0.000 1.209 265 L CA 0.188 54.853 54.840 -0.292 0.000 0.817 265 L CB 0.323 42.039 42.059 -0.573 0.000 1.106 265 L HN 0.715 nan 8.230 nan 0.000 0.479 266 K N 0.551 120.959 120.400 0.014 0.000 2.426 266 K HA 0.849 5.169 4.320 0.001 0.000 0.251 266 K C -1.198 175.460 176.600 0.097 0.000 0.941 266 K CA -0.539 55.792 56.287 0.073 0.000 0.808 266 K CB 2.474 35.039 32.500 0.109 0.000 1.265 266 K HN 0.717 nan 8.250 nan 0.000 0.432 267 A N 1.832 124.632 122.820 -0.034 0.000 2.557 267 A HA 0.660 4.981 4.320 0.001 0.000 0.292 267 A C -1.707 175.822 177.584 -0.092 0.000 1.139 267 A CA -0.879 51.108 52.037 -0.083 0.000 0.665 267 A CB 1.367 20.207 19.000 -0.266 0.000 1.285 267 A HN 0.588 nan 8.150 nan 0.000 0.433 268 K N -0.016 120.356 120.400 -0.047 0.000 2.385 268 K HA 0.617 4.938 4.320 0.001 0.000 0.248 268 K C -0.975 175.651 176.600 0.044 0.000 0.955 268 K CA -0.920 55.369 56.287 0.003 0.000 0.816 268 K CB 2.336 34.855 32.500 0.031 0.000 1.250 268 K HN 0.401 nan 8.250 nan 0.000 0.434 269 V N 1.909 121.871 119.914 0.080 0.000 2.617 269 V HA 0.051 4.172 4.120 0.001 0.000 0.304 269 V C 1.355 177.501 176.094 0.087 0.000 1.040 269 V CA 2.097 64.469 62.300 0.121 0.000 1.149 269 V CB 0.250 32.140 31.823 0.111 0.000 0.914 269 V HN 1.164 nan 8.190 nan 0.000 0.487 270 G N 4.051 112.903 108.800 0.086 0.000 2.254 270 G HA2 -0.187 3.774 3.960 0.001 0.000 0.225 270 G HA3 -0.187 3.774 3.960 0.001 0.000 0.225 270 G C -0.026 174.903 174.900 0.048 0.000 1.003 270 G CA -0.005 45.121 45.100 0.042 0.000 0.622 270 G HN 0.667 nan 8.290 nan 0.000 0.507 271 D N 1.799 122.257 120.400 0.098 0.000 2.425 271 D HA 0.303 4.944 4.640 0.001 0.000 0.247 271 D C 0.262 176.633 176.300 0.118 0.000 1.147 271 D CA 0.117 54.180 54.000 0.106 0.000 0.879 271 D CB 0.372 41.252 40.800 0.133 0.000 1.179 271 D HN 0.246 nan 8.370 nan 0.000 0.456 272 N N 1.663 120.405 118.700 0.070 0.000 2.420 272 N HA 0.184 4.925 4.740 0.001 0.000 0.249 272 N C -0.912 174.649 175.510 0.086 0.000 1.033 272 N CA -0.265 52.821 53.050 0.061 0.000 0.944 272 N CB 1.434 39.956 38.487 0.057 0.000 1.113 272 N HN 0.072 nan 8.380 nan 0.000 0.502 273 V N 3.372 123.335 119.914 0.081 0.000 2.417 273 V HA 0.297 4.417 4.120 0.001 0.000 0.291 273 V C 0.072 176.048 176.094 -0.197 0.000 1.024 273 V CA -0.880 61.364 62.300 -0.093 0.000 0.861 273 V CB 1.837 33.622 31.823 -0.064 0.000 0.985 273 V HN 0.427 nan 8.190 nan 0.000 0.436 274 L N 5.956 126.973 121.223 -0.342 0.000 2.265 274 L HA 0.559 4.900 4.340 0.001 0.000 0.288 274 L C -0.841 175.818 176.870 -0.350 0.000 1.058 274 L CA 0.354 55.029 54.840 -0.276 0.000 0.809 274 L CB 0.422 42.170 42.059 -0.517 0.000 1.179 274 L HN 0.470 nan 8.230 nan 0.000 0.429 275 F N 5.336 125.330 119.950 0.073 0.000 2.334 275 F HA 0.392 4.920 4.527 0.001 0.000 0.367 275 F C 0.098 175.990 175.800 0.152 0.000 1.115 275 F CA -0.676 57.380 58.000 0.092 0.000 1.116 275 F CB 1.078 40.175 39.000 0.162 0.000 1.230 275 F HN 0.085 nan 8.300 nan 0.000 0.484 276 V N 3.525 123.569 119.914 0.216 0.000 2.432 276 V HA 0.209 4.330 4.120 0.001 0.000 0.275 276 V C -0.541 175.752 176.094 0.332 0.000 1.043 276 V CA -0.562 61.868 62.300 0.216 0.000 0.925 276 V CB 0.976 32.831 31.823 0.053 0.000 0.985 276 V HN 0.708 nan 8.190 nan 0.000 0.466 277 H N 3.191 122.408 119.070 0.245 0.000 2.727 277 H HA 0.591 5.148 4.556 0.002 0.000 0.330 277 H C -0.115 175.323 175.328 0.184 0.000 0.986 277 H CA -0.293 55.892 56.048 0.227 0.000 1.251 277 H CB 1.329 31.262 29.762 0.286 0.000 1.493 277 H HN 0.753 nan 8.280 nan 0.000 0.515 278 S N 4.639 120.543 115.700 0.340 0.000 2.549 278 S HA 0.406 4.877 4.470 0.001 0.000 0.297 278 S C -0.651 174.084 174.600 0.225 0.000 1.115 278 S CA -0.969 57.384 58.200 0.254 0.000 1.059 278 S CB 2.216 65.553 63.200 0.229 0.000 1.046 278 S HN 0.661 nan 8.310 nan 0.000 0.506 279 Q N 1.768 121.653 119.800 0.141 0.000 2.444 279 Q HA 0.352 4.693 4.340 0.001 0.000 0.251 279 Q C -2.437 173.577 176.000 0.023 0.000 0.939 279 Q CA -1.805 54.048 55.803 0.083 0.000 0.740 279 Q CB 2.443 31.226 28.738 0.075 0.000 1.308 279 Q HN 0.576 nan 8.270 nan 0.000 0.461 280 P HA 0.012 nan 4.420 nan 0.000 0.241 280 P C 0.425 177.688 177.300 -0.063 0.000 1.191 280 P CA 0.741 63.811 63.100 -0.050 0.000 0.771 280 P CB 0.714 32.368 31.700 -0.076 0.000 0.929 281 N N -1.044 117.640 118.700 -0.027 0.000 2.149 281 N HA 0.064 4.805 4.740 0.001 0.000 0.229 281 N C 0.167 175.686 175.510 0.014 0.000 1.284 281 N CA -0.077 52.965 53.050 -0.012 0.000 0.864 281 N CB 1.557 40.047 38.487 0.006 0.000 1.169 281 N HN -0.043 nan 8.380 nan 0.000 0.478 282 R N 0.803 121.309 120.500 0.010 0.000 2.707 282 R HA 0.211 4.552 4.340 0.001 0.000 0.272 282 R C -1.585 174.694 176.300 -0.034 0.000 1.011 282 R CA -0.541 55.568 56.100 0.015 0.000 0.893 282 R CB 1.512 31.838 30.300 0.042 0.000 1.233 282 R HN -0.057 nan 8.270 nan 0.000 0.464 283 D N 0.885 121.255 120.400 -0.050 0.000 2.382 283 D HA 0.139 4.780 4.640 0.001 0.000 0.240 283 D C -0.484 175.710 176.300 -0.177 0.000 1.146 283 D CA 0.508 54.388 54.000 -0.201 0.000 0.897 283 D CB 1.574 42.317 40.800 -0.094 0.000 1.197 283 D HN 0.311 nan 8.370 nan 0.000 0.432 284 S N -0.347 115.151 115.700 -0.336 0.000 2.595 284 S HA 0.588 5.059 4.470 0.001 0.000 0.281 284 S C -1.238 173.203 174.600 -0.265 0.000 1.117 284 S CA -1.007 57.070 58.200 -0.204 0.000 0.873 284 S CB 1.174 64.299 63.200 -0.125 0.000 1.108 284 S HN 0.486 nan 8.310 nan 0.000 0.477 285 R N 1.735 122.142 120.500 -0.155 0.000 2.585 285 R HA 0.406 4.747 4.340 0.001 0.000 0.278 285 R C -3.220 172.855 176.300 -0.376 0.000 1.663 285 R CA -1.775 54.237 56.100 -0.146 0.000 1.592 285 R CB 0.490 30.814 30.300 0.041 0.000 1.200 285 R HN 0.276 nan 8.270 nan 0.000 0.611 286 P HA 0.037 nan 4.420 nan 0.000 0.269 286 P C -1.028 175.474 177.300 -1.331 0.000 1.209 286 P CA 0.130 62.594 63.100 -1.060 0.000 0.776 286 P CB 0.478 31.435 31.700 -1.238 0.000 0.876 287 H N 1.393 119.778 119.070 -1.141 0.000 3.026 287 H HA 0.504 5.061 4.556 0.001 0.000 0.352 287 H C -1.813 173.154 175.328 -0.601 0.000 1.090 287 H CA -0.847 54.719 56.048 -0.802 0.000 1.268 287 H CB 0.754 30.334 29.762 -0.304 0.000 1.816 287 H HN 0.173 nan 8.280 nan 0.000 0.518 288 L N 6.661 127.376 121.223 -0.846 0.000 2.259 288 L HA 0.415 4.756 4.340 0.001 0.000 0.288 288 L C -0.816 175.712 176.870 -0.572 0.000 1.051 288 L CA -0.192 54.358 54.840 -0.484 0.000 0.824 288 L CB -0.003 41.858 42.059 -0.329 0.000 1.206 288 L HN 0.657 nan 8.230 nan 0.000 0.429 289 I N 6.594 127.065 120.570 -0.165 0.000 2.581 289 I HA 0.213 4.384 4.170 0.001 0.000 0.285 289 I C 1.404 177.559 176.117 0.064 0.000 1.129 289 I CA 0.971 62.299 61.300 0.047 0.000 1.397 289 I CB -0.007 38.086 38.000 0.155 0.000 1.399 289 I HN 0.930 nan 8.210 nan 0.000 0.537 290 G N 4.133 112.939 108.800 0.010 0.000 2.195 290 G HA2 -0.154 3.807 3.960 0.001 0.000 0.224 290 G HA3 -0.154 3.807 3.960 0.001 0.000 0.224 290 G C 0.281 175.284 174.900 0.172 0.000 0.990 290 G CA -0.233 44.893 45.100 0.043 0.000 0.639 290 G HN 0.972 nan 8.290 nan 0.000 0.514 291 G N -1.403 107.342 108.800 -0.093 0.000 3.243 291 G HA2 0.769 4.730 3.960 0.001 0.000 0.248 291 G HA3 0.769 4.730 3.960 0.001 0.000 0.248 291 G C -0.958 173.382 174.900 -0.934 0.000 1.267 291 G CA -0.214 44.609 45.100 -0.462 0.000 0.906 291 G HN 0.589 nan 8.290 nan 0.000 0.592 292 H N -2.496 116.069 119.070 -0.841 0.000 2.966 292 H HA 0.561 5.118 4.556 0.001 0.000 0.330 292 H C 0.029 175.166 175.328 -0.319 0.000 1.292 292 H CA -0.099 55.756 56.048 -0.321 0.000 1.127 292 H CB 1.727 31.443 29.762 -0.076 0.000 1.863 292 H HN 0.791 nan 8.280 nan 0.000 0.543 293 G N 0.240 109.033 108.800 -0.012 0.000 2.404 293 G HA2 0.138 4.099 3.960 0.001 0.000 0.316 293 G HA3 0.138 4.099 3.960 0.001 0.000 0.316 293 G C -0.183 174.653 174.900 -0.107 0.000 1.074 293 G CA -0.356 44.553 45.100 -0.318 0.000 0.989 293 G HN 0.577 nan 8.290 nan 0.000 0.430 294 D N 1.617 122.044 120.400 0.044 0.000 2.097 294 D HA -0.050 4.591 4.640 0.001 0.000 0.195 294 D C 0.953 177.181 176.300 -0.119 0.000 0.989 294 D CA 1.242 55.251 54.000 0.014 0.000 0.827 294 D CB 0.249 41.081 40.800 0.054 0.000 0.966 294 D HN 0.278 nan 8.370 nan 0.000 0.456 295 L N 0.535 121.654 121.223 -0.174 0.000 2.409 295 L HA 0.416 4.757 4.340 0.001 0.000 0.272 295 L C -1.104 175.480 176.870 -0.476 0.000 0.980 295 L CA -0.671 53.949 54.840 -0.366 0.000 0.826 295 L CB 3.023 44.867 42.059 -0.359 0.000 1.268 295 L HN -0.343 nan 8.230 nan 0.000 0.407 296 V N 1.420 120.977 119.914 -0.596 0.000 2.531 296 V HA 0.382 4.503 4.120 0.001 0.000 0.301 296 V C -0.917 174.920 176.094 -0.430 0.000 1.034 296 V CA -0.495 61.506 62.300 -0.497 0.000 0.865 296 V CB 2.372 33.835 31.823 -0.599 0.000 0.995 296 V HN 0.666 nan 8.190 nan 0.000 0.424 297 W N 4.337 125.595 121.300 -0.071 0.000 2.296 297 W HA 0.304 4.964 4.660 0.001 0.000 0.333 297 W C 1.229 177.729 176.519 -0.032 0.000 0.931 297 W CA -0.383 56.952 57.345 -0.017 0.000 1.538 297 W CB 0.977 30.458 29.460 0.036 0.000 1.417 297 W HN 0.958 nan 8.180 nan 0.000 0.380 298 E N -0.308 119.977 120.200 0.141 0.000 2.208 298 E HA -0.165 4.186 4.350 0.001 0.000 0.193 298 E C 1.571 178.254 176.600 0.139 0.000 0.988 298 E CA 1.725 58.233 56.400 0.179 0.000 0.828 298 E CB -0.147 29.699 29.700 0.244 0.000 0.763 298 E HN 0.172 nan 8.360 nan 0.000 0.478 299 T N -3.070 111.550 114.554 0.109 0.000 3.113 299 T HA 0.286 4.637 4.350 0.001 0.000 0.256 299 T C 1.580 176.247 174.700 -0.055 0.000 1.131 299 T CA 0.274 62.401 62.100 0.046 0.000 1.074 299 T CB 0.288 69.189 68.868 0.055 0.000 0.944 299 T HN 0.456 nan 8.240 nan 0.000 0.516 300 G N 1.492 110.265 108.800 -0.046 0.000 2.136 300 G HA2 -0.195 3.766 3.960 0.001 0.000 0.242 300 G HA3 -0.195 3.766 3.960 0.001 0.000 0.242 300 G C -0.191 174.300 174.900 -0.683 0.000 0.989 300 G CA -0.165 44.759 45.100 -0.293 0.000 0.682 300 G HN 0.549 nan 8.290 nan 0.000 0.522 301 K N 0.004 120.145 120.400 -0.432 0.000 2.394 301 K HA 0.568 4.889 4.320 0.001 0.000 0.260 301 K C 0.343 176.769 176.600 -0.289 0.000 0.967 301 K CA -1.221 54.772 56.287 -0.490 0.000 0.855 301 K CB 0.890 33.260 32.500 -0.218 0.000 1.101 301 K HN -0.023 nan 8.250 nan 0.000 0.433 302 F N 0.858 120.589 119.950 -0.364 0.000 2.502 302 F HA -0.037 4.492 4.527 0.002 0.000 0.298 302 F C 1.801 177.488 175.800 -0.188 0.000 1.111 302 F CA 0.766 58.428 58.000 -0.563 0.000 1.445 302 F CB -0.173 38.407 39.000 -0.700 0.000 1.081 302 F HN 0.544 nan 8.300 nan 0.000 0.558 303 H N -0.692 118.501 119.070 0.205 0.000 2.551 303 H HA 0.115 4.672 4.556 0.001 0.000 0.266 303 H C 0.387 175.847 175.328 0.220 0.000 0.977 303 H CA 0.174 56.341 56.048 0.199 0.000 1.163 303 H CB -0.284 29.560 29.762 0.137 0.000 1.381 303 H HN 0.111 nan 8.280 nan 0.000 0.581 304 N N 1.030 119.939 118.700 0.348 0.000 2.530 304 N HA 0.206 4.946 4.740 0.001 0.000 0.277 304 N C 0.121 175.841 175.510 0.349 0.000 1.168 304 N CA -0.099 53.129 53.050 0.297 0.000 0.979 304 N CB 1.335 39.968 38.487 0.244 0.000 1.141 304 N HN 0.113 nan 8.380 nan 0.000 0.459 305 A N 2.848 125.790 122.820 0.204 0.000 2.488 305 A HA 0.262 4.582 4.320 0.001 0.000 0.249 305 A C -1.853 175.690 177.584 -0.069 0.000 1.083 305 A CA -0.805 51.310 52.037 0.129 0.000 0.768 305 A CB -0.367 18.694 19.000 0.103 0.000 1.017 305 A HN 0.455 nan 8.150 nan 0.000 0.496 306 P HA 0.224 nan 4.420 nan 0.000 0.276 306 P C -0.378 176.668 177.300 -0.423 0.000 1.244 306 P CA -0.266 62.365 63.100 -0.780 0.000 0.801 306 P CB 0.789 31.592 31.700 -1.494 0.000 1.006 307 E N 1.198 121.176 120.200 -0.371 0.000 2.318 307 E HA 0.313 4.664 4.350 0.001 0.000 0.265 307 E C -0.251 176.160 176.600 -0.314 0.000 1.069 307 E CA -0.457 55.777 56.400 -0.275 0.000 0.893 307 E CB 0.767 30.365 29.700 -0.170 0.000 1.076 307 E HN 0.291 nan 8.360 nan 0.000 0.414 308 R N 1.030 121.369 120.500 -0.269 0.000 2.778 308 R HA 0.224 4.565 4.340 0.001 0.000 0.277 308 R C -0.945 175.265 176.300 -0.152 0.000 0.977 308 R CA -0.506 55.450 56.100 -0.241 0.000 0.950 308 R CB 0.874 30.999 30.300 -0.293 0.000 1.165 308 R HN 0.439 nan 8.270 nan 0.000 0.474 309 D N 0.501 120.834 120.400 -0.113 0.000 2.981 309 D HA -0.176 4.465 4.640 0.001 0.000 0.223 309 D C -0.617 175.699 176.300 0.026 0.000 1.151 309 D CA 0.753 54.709 54.000 -0.072 0.000 0.827 309 D CB -1.003 39.730 40.800 -0.112 0.000 1.101 309 D HN 0.319 nan 8.370 nan 0.000 0.426 310 L N 0.853 122.102 121.223 0.043 0.000 2.439 310 L HA 0.082 4.422 4.340 0.001 0.000 0.269 310 L C 2.245 179.299 176.870 0.307 0.000 1.179 310 L CA 0.125 55.057 54.840 0.153 0.000 0.828 310 L CB 0.603 42.759 42.059 0.161 0.000 1.106 310 L HN 0.114 nan 8.230 nan 0.000 0.467 311 E N 0.394 120.764 120.200 0.284 0.000 2.102 311 E HA 0.022 4.372 4.350 0.001 0.000 0.190 311 E C -0.208 176.588 176.600 0.327 0.000 0.971 311 E CA 0.518 57.079 56.400 0.268 0.000 0.821 311 E CB 0.318 30.123 29.700 0.175 0.000 0.777 311 E HN 0.598 nan 8.360 nan 0.000 0.460 312 T N 0.639 115.347 114.554 0.256 0.000 2.952 312 T HA 0.437 4.788 4.350 0.001 0.000 0.305 312 T C -1.523 173.313 174.700 0.227 0.000 1.064 312 T CA -0.873 61.249 62.100 0.036 0.000 1.008 312 T CB 1.147 69.945 68.868 -0.115 0.000 1.078 312 T HN 0.399 nan 8.240 nan 0.000 0.459 313 W N 1.434 122.743 121.300 0.014 0.000 3.164 313 W HA 0.888 5.548 4.660 0.001 0.000 0.325 313 W C -1.611 174.980 176.519 0.120 0.000 1.228 313 W CA -1.423 55.952 57.345 0.051 0.000 1.024 313 W CB 0.711 30.189 29.460 0.031 0.000 1.534 313 W HN 0.497 nan 8.180 nan 0.000 0.614 314 F N 2.597 122.644 119.950 0.162 0.000 2.539 314 F HA 0.490 5.018 4.527 0.001 0.000 0.328 314 F C -1.083 174.753 175.800 0.060 0.000 1.148 314 F CA -1.782 56.237 58.000 0.033 0.000 0.940 314 F CB 0.837 39.856 39.000 0.032 0.000 1.194 314 F HN 0.120 nan 8.300 nan 0.000 0.438 315 I N 6.210 126.477 120.570 -0.504 0.000 2.297 315 I HA 0.333 4.504 4.170 0.001 0.000 0.291 315 I C 0.265 175.986 176.117 -0.661 0.000 1.033 315 I CA -0.534 60.528 61.300 -0.396 0.000 1.253 315 I CB 0.993 38.837 38.000 -0.261 0.000 1.396 315 I HN 0.526 nan 8.210 nan 0.000 0.476 316 R N 3.471 123.718 120.500 -0.421 0.000 2.491 316 R HA 0.323 4.664 4.340 0.001 0.000 0.283 316 R C 0.826 177.038 176.300 -0.146 0.000 1.072 316 R CA -0.186 55.744 56.100 -0.282 0.000 1.048 316 R CB 0.429 30.715 30.300 -0.024 0.000 0.983 316 R HN 0.818 nan 8.270 nan 0.000 0.450 317 G N 0.674 109.412 108.800 -0.104 0.000 2.305 317 G HA2 0.309 4.270 3.960 0.001 0.000 0.243 317 G HA3 0.309 4.270 3.960 0.001 0.000 0.243 317 G C 0.818 175.731 174.900 0.021 0.000 1.288 317 G CA 0.255 45.336 45.100 -0.031 0.000 0.901 317 G HN 0.816 nan 8.290 nan 0.000 0.516 318 G N 0.225 109.052 108.800 0.044 0.000 2.130 318 G HA2 0.119 4.080 3.960 0.001 0.000 0.216 318 G HA3 0.119 4.080 3.960 0.001 0.000 0.216 318 G C 0.355 175.382 174.900 0.210 0.000 0.999 318 G CA 0.749 45.935 45.100 0.143 0.000 0.686 318 G HN 2.188 nan 8.290 nan 0.000 0.515 319 S N -1.637 114.123 115.700 0.100 0.000 2.625 319 S HA 0.972 5.443 4.470 0.001 0.000 0.271 319 S C -0.423 174.197 174.600 0.033 0.000 1.161 319 S CA 0.242 58.492 58.200 0.084 0.000 0.820 319 S CB 2.065 65.291 63.200 0.042 0.000 1.137 319 S HN 2.003 nan 8.310 nan 0.000 0.470 320 A N 0.036 122.847 122.820 -0.015 0.000 2.365 320 A HA 0.961 5.282 4.320 0.001 0.000 0.318 320 A C 0.178 177.740 177.584 -0.037 0.000 1.091 320 A CA -0.390 51.645 52.037 -0.004 0.000 0.763 320 A CB 1.209 20.175 19.000 -0.056 0.000 1.248 320 A HN 1.643 nan 8.150 nan 0.000 0.442 321 G N -0.657 108.187 108.800 0.073 0.000 2.685 321 G HA2 0.850 4.811 3.960 0.001 0.000 0.298 321 G HA3 0.850 4.811 3.960 0.001 0.000 0.298 321 G C -0.713 174.303 174.900 0.192 0.000 1.277 321 G CA -0.162 45.002 45.100 0.106 0.000 0.986 321 G HN 1.809 nan 8.290 nan 0.000 0.487 322 A N -1.229 121.740 122.820 0.248 0.000 2.486 322 A HA 0.915 5.236 4.320 0.001 0.000 0.300 322 A C -0.564 177.212 177.584 0.319 0.000 1.048 322 A CA -0.033 52.196 52.037 0.319 0.000 0.696 322 A CB 1.659 20.859 19.000 0.333 0.000 1.278 322 A HN 2.160 nan 8.150 nan 0.000 0.405 323 A N 1.292 124.267 122.820 0.259 0.000 2.398 323 A HA 0.712 5.032 4.320 0.001 0.000 0.301 323 A C -1.398 176.321 177.584 0.225 0.000 1.041 323 A CA -0.399 51.652 52.037 0.023 0.000 0.711 323 A CB 1.154 19.873 19.000 -0.469 0.000 1.240 323 A HN 1.538 nan 8.150 nan 0.000 0.420 324 L N 2.148 123.474 121.223 0.171 0.000 2.309 324 L HA 0.752 5.093 4.340 0.001 0.000 0.282 324 L C -1.280 175.713 176.870 0.206 0.000 1.036 324 L CA -0.331 54.633 54.840 0.206 0.000 0.806 324 L CB 1.287 43.472 42.059 0.211 0.000 1.220 324 L HN 0.674 nan 8.230 nan 0.000 0.429 325 Y N 4.166 124.505 120.300 0.065 0.000 2.457 325 Y HA 0.407 4.958 4.550 0.001 0.000 0.343 325 Y C -0.924 174.907 175.900 -0.115 0.000 0.994 325 Y CA -1.224 56.836 58.100 -0.066 0.000 1.031 325 Y CB 1.369 39.737 38.460 -0.155 0.000 1.246 325 Y HN 0.623 nan 8.280 nan 0.000 0.449 326 K N 6.373 126.374 120.400 -0.665 0.000 2.262 326 K HA 0.334 4.655 4.320 0.001 0.000 0.282 326 K C -1.286 174.719 176.600 -0.992 0.000 1.066 326 K CA -0.388 55.560 56.287 -0.565 0.000 0.901 326 K CB 0.263 32.585 32.500 -0.296 0.000 1.089 326 K HN 0.586 nan 8.250 nan 0.000 0.476 327 F N 4.614 124.278 119.950 -0.476 0.000 2.538 327 F HA 0.020 4.547 4.527 0.002 0.000 0.371 327 F C 1.176 176.878 175.800 -0.163 0.000 1.087 327 F CA 0.183 58.005 58.000 -0.297 0.000 1.250 327 F CB 0.553 39.508 39.000 -0.076 0.000 1.110 327 F HN 0.478 nan 8.300 nan 0.000 0.570 328 L N 1.311 122.593 121.223 0.098 0.000 2.717 328 L HA 0.204 4.544 4.340 0.001 0.000 0.239 328 L C 0.090 177.019 176.870 0.098 0.000 1.086 328 L CA 0.131 55.007 54.840 0.059 0.000 0.897 328 L CB 0.074 42.139 42.059 0.009 0.000 1.214 328 L HN 0.462 nan 8.230 nan 0.000 0.508 329 Q N 1.056 121.007 119.800 0.252 0.000 2.375 329 Q HA 0.445 4.786 4.340 0.001 0.000 0.271 329 Q C -2.492 173.760 176.000 0.420 0.000 1.074 329 Q CA -1.812 54.105 55.803 0.190 0.000 0.808 329 Q CB 2.818 31.586 28.738 0.049 0.000 1.327 329 Q HN -0.143 nan 8.270 nan 0.000 0.441 330 P HA 0.487 nan 4.420 nan 0.000 0.276 330 P C 0.056 177.596 177.300 0.401 0.000 1.261 330 P CA 0.302 63.622 63.100 0.368 0.000 0.800 330 P CB 1.013 32.890 31.700 0.294 0.000 1.066 331 G N -1.392 107.580 108.800 0.287 0.000 2.298 331 G HA2 0.045 4.006 3.960 0.001 0.000 0.309 331 G HA3 0.045 4.006 3.960 0.001 0.000 0.309 331 G C -1.509 173.476 174.900 0.142 0.000 1.279 331 G CA -0.559 44.638 45.100 0.162 0.000 1.042 331 G HN 0.448 nan 8.290 nan 0.000 0.480 332 V N 0.676 120.598 119.914 0.013 0.000 2.481 332 V HA 0.691 4.812 4.120 0.001 0.000 0.286 332 V C -0.541 175.512 176.094 -0.069 0.000 1.042 332 V CA -0.373 61.945 62.300 0.030 0.000 0.928 332 V CB 1.086 32.866 31.823 -0.072 0.000 0.986 332 V HN 0.624 nan 8.190 nan 0.000 0.462 333 Y N 1.666 122.026 120.300 0.100 0.000 2.524 333 Y HA 0.764 5.315 4.550 0.001 0.000 0.344 333 Y C 0.314 176.299 175.900 0.142 0.000 1.012 333 Y CA -0.796 57.394 58.100 0.151 0.000 1.068 333 Y CB 2.062 40.692 38.460 0.284 0.000 1.249 333 Y HN 0.691 nan 8.280 nan 0.000 0.468 334 A N 2.009 125.003 122.820 0.289 0.000 2.331 334 A HA 0.565 4.886 4.320 0.001 0.000 0.320 334 A C -2.105 175.645 177.584 0.278 0.000 1.138 334 A CA -0.621 51.610 52.037 0.323 0.000 0.790 334 A CB 0.358 19.509 19.000 0.252 0.000 1.206 334 A HN 0.730 nan 8.150 nan 0.000 0.470 335 Y N 3.299 123.684 120.300 0.142 0.000 2.342 335 Y HA 0.530 5.081 4.550 0.001 0.000 0.338 335 Y C -0.221 175.776 175.900 0.163 0.000 0.965 335 Y CA -0.373 57.733 58.100 0.010 0.000 1.159 335 Y CB 1.344 39.722 38.460 -0.137 0.000 1.157 335 Y HN 0.830 nan 8.280 nan 0.000 0.486 336 V N 3.333 123.190 119.914 -0.095 0.000 3.007 336 V HA 0.508 4.629 4.120 0.001 0.000 0.311 336 V C -0.981 175.101 176.094 -0.021 0.000 1.120 336 V CA -1.231 61.120 62.300 0.086 0.000 0.980 336 V CB 1.904 33.721 31.823 -0.009 0.000 1.033 336 V HN 0.830 nan 8.190 nan 0.000 0.429 337 N N 1.952 120.713 118.700 0.102 0.000 2.420 337 N HA 0.109 4.850 4.740 0.001 0.000 0.262 337 N C 0.371 175.836 175.510 -0.076 0.000 1.144 337 N CA 0.178 53.226 53.050 -0.003 0.000 0.952 337 N CB 0.270 38.769 38.487 0.019 0.000 1.081 337 N HN 0.959 nan 8.380 nan 0.000 0.480 338 H N 3.135 122.112 119.070 -0.154 0.000 2.592 338 H HA 0.071 4.628 4.556 0.001 0.000 0.291 338 H C -0.424 174.821 175.328 -0.138 0.000 1.052 338 H CA 0.030 55.976 56.048 -0.170 0.000 1.175 338 H CB -0.219 29.390 29.762 -0.256 0.000 1.378 338 H HN 0.637 nan 8.280 nan 0.000 0.576 339 N N 0.876 119.561 118.700 -0.025 0.000 2.415 339 N HA 0.031 4.772 4.740 0.001 0.000 0.246 339 N C 1.086 176.510 175.510 -0.143 0.000 1.078 339 N CA -0.285 52.731 53.050 -0.057 0.000 0.942 339 N CB 0.542 39.000 38.487 -0.047 0.000 1.140 339 N HN 0.215 nan 8.380 nan 0.000 0.501 340 L N 3.699 124.807 121.223 -0.191 0.000 2.275 340 L HA -0.124 4.217 4.340 0.001 0.000 0.215 340 L C 1.737 178.469 176.870 -0.229 0.000 1.119 340 L CA 0.717 55.409 54.840 -0.246 0.000 0.790 340 L CB -0.227 41.677 42.059 -0.258 0.000 0.919 340 L HN 0.721 nan 8.230 nan 0.000 0.443 341 I N -0.272 120.142 120.570 -0.260 0.000 2.252 341 I HA -0.245 3.926 4.170 0.001 0.000 0.245 341 I C 2.361 178.345 176.117 -0.222 0.000 1.102 341 I CA 1.319 62.388 61.300 -0.385 0.000 1.385 341 I CB -0.307 37.474 38.000 -0.366 0.000 1.064 341 I HN 0.259 nan 8.210 nan 0.000 0.414 342 E N 1.140 121.241 120.200 -0.165 0.000 2.106 342 E HA -0.176 4.175 4.350 0.001 0.000 0.192 342 E C 2.380 178.886 176.600 -0.156 0.000 0.984 342 E CA 1.187 57.504 56.400 -0.137 0.000 0.806 342 E CB -0.182 29.450 29.700 -0.114 0.000 0.750 342 E HN 0.521 nan 8.360 nan 0.000 0.458 343 A N 0.840 123.563 122.820 -0.162 0.000 1.877 343 A HA -0.132 4.189 4.320 0.001 0.000 0.216 343 A C 2.406 179.918 177.584 -0.120 0.000 1.186 343 A CA 1.411 53.349 52.037 -0.163 0.000 0.620 343 A CB -0.349 18.554 19.000 -0.162 0.000 0.822 343 A HN 0.124 nan 8.150 nan 0.000 0.443 344 V N -1.535 118.338 119.914 -0.070 0.000 2.581 344 V HA -0.048 4.073 4.120 0.001 0.000 0.240 344 V C 2.095 178.254 176.094 0.108 0.000 1.054 344 V CA 1.301 63.614 62.300 0.022 0.000 1.076 344 V CB -0.926 30.936 31.823 0.065 0.000 0.748 344 V HN 0.692 nan 8.190 nan 0.000 0.474 345 H N -0.088 118.927 119.070 -0.093 0.000 2.448 345 H HA 0.065 4.622 4.556 0.002 0.000 0.292 345 H C 1.747 177.007 175.328 -0.113 0.000 1.035 345 H CA 0.699 56.694 56.048 -0.087 0.000 1.349 345 H CB 0.482 30.196 29.762 -0.080 0.000 1.425 345 H HN 0.226 nan 8.280 nan 0.000 0.539 346 K N -0.435 119.960 120.400 -0.007 0.000 2.334 346 K HA 0.128 4.449 4.320 0.001 0.000 0.195 346 K C 1.301 177.841 176.600 -0.099 0.000 1.045 346 K CA 0.812 57.042 56.287 -0.096 0.000 1.004 346 K CB 1.378 33.804 32.500 -0.124 0.000 0.837 346 K HN 0.452 nan 8.250 nan 0.000 0.510 347 G N 0.663 109.387 108.800 -0.127 0.000 2.205 347 G HA2 -0.184 3.777 3.960 0.001 0.000 0.180 347 G HA3 -0.184 3.777 3.960 0.001 0.000 0.180 347 G C 0.305 174.992 174.900 -0.354 0.000 1.004 347 G CA -0.052 44.944 45.100 -0.173 0.000 0.670 347 G HN 0.307 nan 8.290 nan 0.000 0.496 348 A N 1.207 123.760 122.820 -0.443 0.000 3.077 348 A HA 0.650 4.971 4.320 0.001 0.000 0.255 348 A C 0.534 177.713 177.584 -0.676 0.000 1.728 348 A CA 1.032 52.526 52.037 -0.904 0.000 1.383 348 A CB -0.321 18.301 19.000 -0.630 0.000 1.097 348 A HN 0.609 nan 8.150 nan 0.000 0.634 349 T N 0.786 115.089 114.554 -0.417 0.000 2.928 349 T HA 0.631 4.982 4.350 0.001 0.000 0.296 349 T C -0.242 174.563 174.700 0.174 0.000 1.000 349 T CA 0.012 62.131 62.100 0.032 0.000 0.989 349 T CB 1.589 70.445 68.868 -0.019 0.000 1.005 349 T HN 0.725 nan 8.240 nan 0.000 0.442 350 A N 2.862 125.927 122.820 0.408 0.000 2.354 350 A HA 0.832 5.153 4.320 0.001 0.000 0.321 350 A C -0.963 176.744 177.584 0.204 0.000 1.125 350 A CA -0.728 51.433 52.037 0.207 0.000 0.799 350 A CB 0.865 19.978 19.000 0.188 0.000 1.293 350 A HN 0.979 nan 8.150 nan 0.000 0.452 351 H N -0.681 118.459 119.070 0.117 0.000 2.569 351 H HA 0.589 5.146 4.556 0.001 0.000 0.357 351 H C -1.086 174.299 175.328 0.095 0.000 1.153 351 H CA -1.050 55.071 56.048 0.120 0.000 1.193 351 H CB 2.084 31.901 29.762 0.090 0.000 1.602 351 H HN 0.384 nan 8.280 nan 0.000 0.523 352 V N 4.426 124.518 119.914 0.296 0.000 2.409 352 V HA 0.222 4.343 4.120 0.001 0.000 0.291 352 V C -0.319 175.886 176.094 0.186 0.000 1.020 352 V CA -0.711 61.704 62.300 0.190 0.000 0.848 352 V CB 1.459 33.416 31.823 0.222 0.000 0.990 352 V HN 0.506 nan 8.190 nan 0.000 0.430 353 L N 5.404 126.686 121.223 0.098 0.000 2.272 353 L HA 0.665 5.006 4.340 0.001 0.000 0.289 353 L C -0.636 176.256 176.870 0.037 0.000 1.032 353 L CA -0.647 54.251 54.840 0.096 0.000 0.810 353 L CB 1.695 43.802 42.059 0.079 0.000 1.205 353 L HN 0.365 nan 8.230 nan 0.000 0.422 354 V N 2.905 122.866 119.914 0.077 0.000 2.487 354 V HA 0.312 4.432 4.120 0.001 0.000 0.298 354 V C -0.095 176.049 176.094 0.084 0.000 1.028 354 V CA -0.721 61.579 62.300 0.000 0.000 0.860 354 V CB 1.874 33.665 31.823 -0.053 0.000 0.991 354 V HN 0.831 nan 8.190 nan 0.000 0.427 355 E N 3.574 123.807 120.200 0.055 0.000 2.214 355 E HA 0.883 5.233 4.350 0.001 0.000 0.274 355 E C 0.111 176.766 176.600 0.091 0.000 0.977 355 E CA -0.473 55.974 56.400 0.078 0.000 0.827 355 E CB 2.377 32.113 29.700 0.059 0.000 1.130 355 E HN 0.977 nan 8.360 nan 0.000 0.394 356 G N 1.318 110.183 108.800 0.107 0.000 2.362 356 G HA2 0.051 4.012 3.960 0.001 0.000 0.288 356 G HA3 0.051 4.012 3.960 0.001 0.000 0.288 356 G C -1.614 173.368 174.900 0.138 0.000 1.305 356 G CA -0.554 44.611 45.100 0.109 0.000 0.910 356 G HN 0.797 nan 8.290 nan 0.000 0.518 357 E N -0.067 120.211 120.200 0.129 0.000 2.216 357 E HA 0.415 4.766 4.350 0.001 0.000 0.279 357 E C -0.379 176.340 176.600 0.198 0.000 0.997 357 E CA -1.021 55.472 56.400 0.155 0.000 0.817 357 E CB 2.063 31.828 29.700 0.109 0.000 1.096 357 E HN 0.632 nan 8.360 nan 0.000 0.393 358 W N 3.724 125.061 121.300 0.062 0.000 2.190 358 W HA 0.107 4.768 4.660 0.001 0.000 0.330 358 W C -0.878 175.677 176.519 0.061 0.000 1.299 358 W CA 0.109 57.494 57.345 0.066 0.000 1.215 358 W CB 1.312 30.803 29.460 0.053 0.000 1.147 358 W HN 0.631 nan 8.180 nan 0.000 0.563 359 D N 4.463 124.471 120.400 -0.654 0.000 2.461 359 D HA 0.094 4.735 4.640 0.001 0.000 0.240 359 D C 0.720 176.742 176.300 -0.464 0.000 1.094 359 D CA -0.210 53.554 54.000 -0.392 0.000 0.868 359 D CB 0.423 41.042 40.800 -0.301 0.000 1.062 359 D HN 0.302 nan 8.370 nan 0.000 0.530 360 N N 2.646 121.317 118.700 -0.049 0.000 2.453 360 N HA -0.149 4.592 4.740 0.001 0.000 0.183 360 N C 0.941 176.482 175.510 0.051 0.000 1.041 360 N CA 0.491 53.625 53.050 0.141 0.000 0.900 360 N CB 0.259 38.886 38.487 0.233 0.000 0.961 360 N HN 0.550 nan 8.380 nan 0.000 0.443 361 D N 0.712 121.105 120.400 -0.012 0.000 2.144 361 D HA -0.027 4.614 4.640 0.001 0.000 0.200 361 D C 2.060 178.344 176.300 -0.027 0.000 0.978 361 D CA 0.638 54.633 54.000 -0.009 0.000 0.833 361 D CB 0.087 40.878 40.800 -0.016 0.000 0.961 361 D HN 0.158 nan 8.370 nan 0.000 0.470 362 L N -1.078 120.089 121.223 -0.092 0.000 2.109 362 L HA 0.101 4.442 4.340 0.001 0.000 0.207 362 L C 1.080 177.930 176.870 -0.033 0.000 1.086 362 L CA 0.447 55.235 54.840 -0.086 0.000 0.760 362 L CB -0.046 41.915 42.059 -0.164 0.000 0.910 362 L HN 0.161 nan 8.230 nan 0.000 0.437 363 M N -0.710 118.878 119.600 -0.020 0.000 2.365 363 M HA 0.309 4.790 4.480 0.001 0.000 0.288 363 M C -1.842 174.683 176.300 0.374 0.000 1.152 363 M CA -0.357 55.045 55.300 0.170 0.000 0.948 363 M CB 2.490 35.235 32.600 0.241 0.000 1.729 363 M HN -0.130 nan 8.290 nan 0.000 0.487 364 E N 2.706 123.077 120.200 0.287 0.000 2.321 364 E HA 0.236 4.587 4.350 0.001 0.000 0.278 364 E C -1.845 174.845 176.600 0.150 0.000 0.902 364 E CA -0.498 56.060 56.400 0.263 0.000 0.758 364 E CB 2.403 32.218 29.700 0.192 0.000 1.213 364 E HN 0.752 nan 8.360 nan 0.000 0.426 365 Q N 4.185 124.040 119.800 0.091 0.000 2.344 365 Q HA 0.156 4.497 4.340 0.001 0.000 0.253 365 Q C 0.133 176.155 176.000 0.036 0.000 1.050 365 Q CA -0.192 55.634 55.803 0.039 0.000 0.912 365 Q CB 1.012 29.743 28.738 -0.013 0.000 1.258 365 Q HN 0.576 nan 8.270 nan 0.000 0.443 366 V N 3.941 123.879 119.914 0.040 0.000 2.407 366 V HA -0.040 4.081 4.120 0.001 0.000 0.245 366 V C 0.453 176.559 176.094 0.020 0.000 1.041 366 V CA 0.869 63.189 62.300 0.034 0.000 1.040 366 V CB 0.550 32.395 31.823 0.036 0.000 0.671 366 V HN 0.525 nan 8.190 nan 0.000 0.455 367 V N 0.421 120.345 119.914 0.015 0.000 2.482 367 V HA 0.739 4.860 4.120 0.001 0.000 0.295 367 V C 0.094 176.189 176.094 0.002 0.000 1.026 367 V CA -0.772 61.533 62.300 0.008 0.000 0.856 367 V CB 1.179 33.008 31.823 0.009 0.000 1.001 367 V HN 0.318 nan 8.190 nan 0.000 0.424 368 A N 6.787 129.604 122.820 -0.004 0.000 2.406 368 A HA 0.641 4.962 4.320 0.001 0.000 0.243 368 A C -2.308 175.271 177.584 -0.009 0.000 1.082 368 A CA -1.068 50.962 52.037 -0.012 0.000 0.786 368 A CB -0.291 18.698 19.000 -0.018 0.000 1.029 368 A HN 0.683 nan 8.150 nan 0.000 0.495 369 P HA 0.197 nan 4.420 nan 0.000 0.260 369 P C -0.741 176.554 177.300 -0.009 0.000 1.172 369 P CA 0.584 63.678 63.100 -0.010 0.000 0.760 369 P CB 0.430 32.122 31.700 -0.013 0.000 0.773 370 V N 2.947 122.858 119.914 -0.006 0.000 3.012 370 V HA 0.903 5.024 4.120 0.001 0.000 0.307 370 V C -0.202 175.890 176.094 -0.003 0.000 1.166 370 V CA 0.418 62.715 62.300 -0.005 0.000 0.974 370 V CB 2.054 33.875 31.823 -0.003 0.000 1.040 370 V HN 0.822 nan 8.190 nan 0.000 0.428 371 G N 0.000 108.798 108.800 -0.004 0.000 5.446 371 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 371 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 371 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 371 G HN 0.000 nan 8.290 nan 0.000 0.925