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 2i49_1_A DATA FIRST_RESID 55 DATA SEQUENCE MPETANIKLG YIPIVEAAPL IIAQEKGFFA KYGMTGVEVS KQANWASARD DATA SEQUENCE NVTIGSQGGG IDGGQWQMPM PHLITEGIIT NGNKVPMYVL AQLITQGNGI DATA SEQUENCE AVAPMHEGKG VNLDITKAAD YIKGFNKTNG RKFKAAHTFP NVNQDFWIRY DATA SEQUENCE WFAAGGVDPD TDIDLLAVPP AETVQGMRNG TMDAFSTGDP WPYRIVTENI DATA SEQUENCE GYMAGLTAQI WPYHPEEYLA IRADWVDKNP KATKALLKGI MEAQQWIDDP DATA SEQUENCE KNRPEVVQIV SGRNYFNVPT TILESPFKGQ YTMGDGQPAI DDFQKGPLYW DATA SEQUENCE KDGIGNVSYP YKSHDLWFLT ESIRWGFHKN AIPDLDTAQK IIDKVNREDL DATA SEQUENCE WREAATEAGF TADIPSSTSR GVETFFDGIT FDPANPSAYL QSLAIKKV 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.316 176.300 0.027 0.000 1.140 55 M CA 0.000 55.318 55.300 0.029 0.000 0.988 55 M CB 0.000 32.609 32.600 0.016 0.000 1.302 56 P HA 0.238 nan 4.420 nan 0.000 0.269 56 P C -0.185 177.117 177.300 0.002 0.000 1.215 56 P CA 0.067 63.188 63.100 0.035 0.000 0.780 56 P CB 0.657 32.401 31.700 0.072 0.000 0.898 57 E N -0.790 119.387 120.200 -0.038 0.000 2.204 57 E HA -0.067 4.467 4.350 0.305 0.000 0.195 57 E C 0.737 177.304 176.600 -0.054 0.000 0.990 57 E CA 1.241 57.600 56.400 -0.067 0.000 0.821 57 E CB -0.093 29.526 29.700 -0.134 0.000 0.750 57 E HN 0.392 nan 8.360 nan 0.000 0.477 58 T N -2.339 112.196 114.554 -0.031 0.000 2.932 58 T HA 0.586 5.120 4.350 0.305 0.000 0.318 58 T C -0.621 174.128 174.700 0.082 0.000 1.265 58 T CA -0.248 61.864 62.100 0.020 0.000 1.036 58 T CB 1.522 70.402 68.868 0.021 0.000 1.209 58 T HN -0.092 nan 8.240 nan 0.000 0.484 59 A N 3.302 126.170 122.820 0.080 0.000 2.308 59 A HA 0.403 4.906 4.320 0.305 0.000 0.217 59 A C 0.522 178.157 177.584 0.085 0.000 1.216 59 A CA -0.150 51.936 52.037 0.081 0.000 0.864 59 A CB -0.446 18.587 19.000 0.055 0.000 0.902 59 A HN 0.810 nan 8.150 nan 0.000 0.499 60 N N -0.649 118.126 118.700 0.125 0.000 2.417 60 N HA 0.733 5.656 4.740 0.305 0.000 0.300 60 N C -1.067 174.555 175.510 0.188 0.000 1.102 60 N CA -0.349 52.771 53.050 0.116 0.000 0.886 60 N CB 2.129 40.679 38.487 0.106 0.000 1.203 60 N HN 0.284 nan 8.380 nan 0.000 0.496 61 I N 0.392 120.984 120.570 0.036 0.000 2.763 61 I HA 0.160 4.513 4.170 0.305 0.000 0.292 61 I C -1.901 174.132 176.117 -0.139 0.000 1.610 61 I CA -0.611 60.623 61.300 -0.111 0.000 1.002 61 I CB 1.817 39.588 38.000 -0.380 0.000 1.416 61 I HN 0.439 nan 8.210 nan 0.000 0.479 62 K N 7.558 127.869 120.400 -0.149 0.000 2.339 62 K HA 0.666 5.169 4.320 0.305 0.000 0.264 62 K C -1.950 174.590 176.600 -0.101 0.000 0.986 62 K CA -0.499 55.738 56.287 -0.084 0.000 0.866 62 K CB 1.116 33.596 32.500 -0.035 0.000 1.103 62 K HN 0.539 nan 8.250 nan 0.000 0.441 63 L N 3.571 124.759 121.223 -0.059 0.000 2.313 63 L HA 0.514 5.037 4.340 0.305 0.000 0.283 63 L C 0.587 177.474 176.870 0.029 0.000 1.013 63 L CA -1.045 53.779 54.840 -0.027 0.000 0.816 63 L CB 1.956 44.007 42.059 -0.014 0.000 1.236 63 L HN 0.769 nan 8.230 nan 0.000 0.419 64 G N 1.791 110.570 108.800 -0.035 0.000 2.448 64 G HA2 0.482 4.625 3.960 0.305 0.000 0.285 64 G HA3 0.482 4.625 3.960 0.305 0.000 0.285 64 G C -1.385 173.482 174.900 -0.055 0.000 1.176 64 G CA -0.105 44.944 45.100 -0.086 0.000 0.852 64 G HN 0.622 nan 8.290 nan 0.000 0.530 65 Y N -0.494 119.700 120.300 -0.177 0.000 2.597 65 Y HA 0.724 5.449 4.550 0.293 0.000 0.340 65 Y C -1.273 174.490 175.900 -0.229 0.000 1.097 65 Y CA -1.848 56.161 58.100 -0.151 0.000 1.037 65 Y CB 1.463 39.937 38.460 0.023 0.000 1.305 65 Y HN 0.382 nan 8.280 nan 0.000 0.463 66 I N 3.520 123.929 120.570 -0.268 0.000 2.441 66 I HA 0.312 4.665 4.170 0.305 0.000 0.295 66 I C -2.344 173.726 176.117 -0.078 0.000 0.994 66 I CA -2.805 58.228 61.300 -0.444 0.000 1.144 66 I CB 2.128 39.714 38.000 -0.690 0.000 1.314 66 I HN 0.529 nan 8.210 nan 0.000 0.445 67 P HA 0.147 nan 4.420 nan 0.000 0.238 67 P C -0.605 176.152 177.300 -0.905 0.000 1.729 67 P CA 0.453 63.340 63.100 -0.355 0.000 1.055 67 P CB -0.557 31.026 31.700 -0.194 0.000 1.980 68 I N -2.324 117.906 120.570 -0.566 0.000 3.174 68 I HA 0.322 4.675 4.170 0.305 0.000 0.313 68 I C 1.552 177.733 176.117 0.106 0.000 1.155 68 I CA -1.366 59.761 61.300 -0.288 0.000 0.977 68 I CB 1.912 39.937 38.000 0.042 0.000 1.248 68 I HN -0.226 nan 8.210 nan 0.000 0.453 69 V N -0.910 119.160 119.914 0.261 0.000 2.546 69 V HA -0.190 4.114 4.120 0.305 0.000 0.254 69 V C 1.811 178.178 176.094 0.456 0.000 1.076 69 V CA 1.905 64.477 62.300 0.453 0.000 1.087 69 V CB -1.371 30.613 31.823 0.268 0.000 0.674 69 V HN 0.932 nan 8.190 nan 0.000 0.470 70 E N 1.615 122.017 120.200 0.336 0.000 2.265 70 E HA 0.017 4.551 4.350 0.305 0.000 0.196 70 E C 2.183 179.000 176.600 0.362 0.000 0.996 70 E CA 1.408 58.003 56.400 0.325 0.000 0.832 70 E CB -0.563 29.306 29.700 0.283 0.000 0.756 70 E HN 0.780 nan 8.360 nan 0.000 0.491 71 A N 0.623 123.666 122.820 0.373 0.000 2.167 71 A HA 0.204 4.708 4.320 0.305 0.000 0.214 71 A C 2.228 179.916 177.584 0.173 0.000 1.151 71 A CA 0.889 53.106 52.037 0.301 0.000 0.735 71 A CB -0.403 18.837 19.000 0.401 0.000 0.802 71 A HN 0.265 nan 8.150 nan 0.000 0.467 72 A N 1.317 124.270 122.820 0.221 0.000 1.896 72 A HA -0.170 4.333 4.320 0.305 0.000 0.220 72 A C 0.213 177.721 177.584 -0.126 0.000 1.206 72 A CA 2.252 54.282 52.037 -0.012 0.000 0.647 72 A CB -1.779 17.183 19.000 -0.064 0.000 0.828 72 A HN 0.454 nan 8.150 nan 0.000 0.455 73 P HA -0.126 nan 4.420 nan 0.000 0.216 73 P C 1.432 178.673 177.300 -0.099 0.000 1.150 73 P CA 0.910 63.968 63.100 -0.070 0.000 0.837 73 P CB -0.130 31.614 31.700 0.072 0.000 0.786 74 L N -1.561 119.652 121.223 -0.016 0.000 2.027 74 L HA -0.132 4.392 4.340 0.305 0.000 0.206 74 L C 2.410 179.232 176.870 -0.081 0.000 1.074 74 L CA 1.367 56.233 54.840 0.042 0.000 0.745 74 L CB -0.781 41.345 42.059 0.111 0.000 0.898 74 L HN -0.072 nan 8.230 nan 0.000 0.433 75 I N -0.412 120.001 120.570 -0.261 0.000 2.202 75 I HA -0.276 4.078 4.170 0.305 0.000 0.242 75 I C 2.388 178.267 176.117 -0.398 0.000 1.091 75 I CA 1.016 62.017 61.300 -0.498 0.000 1.368 75 I CB -0.181 37.299 38.000 -0.866 0.000 1.058 75 I HN 0.176 nan 8.210 nan 0.000 0.410 76 I N 1.124 121.502 120.570 -0.320 0.000 2.315 76 I HA -0.196 4.157 4.170 0.305 0.000 0.248 76 I C 2.858 178.844 176.117 -0.218 0.000 1.117 76 I CA 1.449 62.599 61.300 -0.249 0.000 1.404 76 I CB -1.545 36.369 38.000 -0.143 0.000 1.071 76 I HN 0.155 nan 8.210 nan 0.000 0.419 77 A N 0.274 122.902 122.820 -0.320 0.000 1.940 77 A HA -0.275 4.229 4.320 0.305 0.000 0.219 77 A C 2.281 179.565 177.584 -0.500 0.000 1.176 77 A CA 2.080 53.779 52.037 -0.562 0.000 0.631 77 A CB -0.536 17.610 19.000 -1.423 0.000 0.814 77 A HN 0.462 nan 8.150 nan 0.000 0.446 78 Q N -0.253 119.411 119.800 -0.228 0.000 2.008 78 Q HA -0.108 4.415 4.340 0.305 0.000 0.196 78 Q C 1.848 177.821 176.000 -0.044 0.000 0.973 78 Q CA 1.837 57.706 55.803 0.111 0.000 0.826 78 Q CB -0.297 28.579 28.738 0.229 0.000 0.894 78 Q HN 0.540 nan 8.270 nan 0.000 0.439 79 E N 0.176 120.298 120.200 -0.130 0.000 2.204 79 E HA -0.106 4.427 4.350 0.305 0.000 0.194 79 E C 1.224 177.660 176.600 -0.273 0.000 0.989 79 E CA 0.825 57.129 56.400 -0.160 0.000 0.824 79 E CB 0.093 29.686 29.700 -0.177 0.000 0.756 79 E HN 0.239 nan 8.360 nan 0.000 0.477 80 K N -0.447 119.703 120.400 -0.418 0.000 2.387 80 K HA 0.142 4.645 4.320 0.305 0.000 0.198 80 K C 0.921 177.026 176.600 -0.824 0.000 1.022 80 K CA 0.443 56.312 56.287 -0.697 0.000 1.128 80 K CB 0.639 32.511 32.500 -1.047 0.000 0.853 80 K HN 0.218 nan 8.250 nan 0.000 0.523 81 G N 1.298 109.794 108.800 -0.508 0.000 2.148 81 G HA2 -0.289 3.854 3.960 0.305 0.000 0.254 81 G HA3 -0.289 3.854 3.960 0.305 0.000 0.254 81 G C 0.686 175.366 174.900 -0.367 0.000 0.981 81 G CA 0.174 45.043 45.100 -0.386 0.000 0.670 81 G HN 0.253 nan 8.290 nan 0.000 0.528 82 F N -0.377 119.445 119.950 -0.213 0.000 2.206 82 F HA 0.248 4.959 4.527 0.306 0.000 0.298 82 F C 2.436 178.268 175.800 0.055 0.000 1.090 82 F CA 1.057 58.970 58.000 -0.145 0.000 1.323 82 F CB -0.539 38.310 39.000 -0.251 0.000 1.028 82 F HN 0.198 nan 8.300 nan 0.000 0.492 83 F N 0.344 120.407 119.950 0.189 0.000 2.113 83 F HA -0.100 4.607 4.527 0.300 0.000 0.297 83 F C 2.538 178.414 175.800 0.126 0.000 1.103 83 F CA 0.805 58.906 58.000 0.169 0.000 1.248 83 F CB -1.463 37.596 39.000 0.099 0.000 0.999 83 F HN -0.060 nan 8.300 nan 0.000 0.475 84 A N -0.172 122.790 122.820 0.238 0.000 1.940 84 A HA -0.260 4.243 4.320 0.305 0.000 0.219 84 A C 2.292 179.893 177.584 0.028 0.000 1.176 84 A CA 1.883 53.978 52.037 0.098 0.000 0.631 84 A CB -0.882 18.128 19.000 0.016 0.000 0.814 84 A HN 0.377 nan 8.150 nan 0.000 0.446 85 K N -1.647 118.731 120.400 -0.037 0.000 2.160 85 K HA -0.192 4.312 4.320 0.305 0.000 0.206 85 K C 0.747 177.152 176.600 -0.326 0.000 1.047 85 K CA 1.743 57.894 56.287 -0.225 0.000 0.930 85 K CB -0.276 32.021 32.500 -0.339 0.000 0.720 85 K HN 0.563 nan 8.250 nan 0.000 0.450 86 Y N -0.680 119.674 120.300 0.091 0.000 2.524 86 Y HA 0.246 4.980 4.550 0.306 0.000 0.266 86 Y C 1.257 177.202 175.900 0.075 0.000 1.180 86 Y CA 0.277 58.427 58.100 0.082 0.000 1.244 86 Y CB 1.079 39.605 38.460 0.110 0.000 1.125 86 Y HN 0.347 nan 8.280 nan 0.000 0.524 87 G N -0.604 108.285 108.800 0.148 0.000 2.194 87 G HA2 -0.240 3.903 3.960 0.305 0.000 0.236 87 G HA3 -0.240 3.903 3.960 0.305 0.000 0.236 87 G C 0.276 175.242 174.900 0.111 0.000 0.987 87 G CA -0.251 44.914 45.100 0.108 0.000 0.635 87 G HN 0.051 nan 8.290 nan 0.000 0.520 88 M N 3.180 122.870 119.600 0.150 0.000 3.176 88 M HA 0.295 4.959 4.480 0.305 0.000 0.284 88 M C 1.695 178.043 176.300 0.081 0.000 1.392 88 M CA 0.730 56.087 55.300 0.094 0.000 1.520 88 M CB -0.498 32.128 32.600 0.043 0.000 1.100 88 M HN 0.386 nan 8.290 nan 0.000 0.555 89 T N -3.070 111.521 114.554 0.061 0.000 3.100 89 T HA 0.158 4.691 4.350 0.305 0.000 0.253 89 T C 1.252 175.972 174.700 0.034 0.000 1.118 89 T CA 0.479 62.609 62.100 0.050 0.000 1.058 89 T CB 0.078 68.966 68.868 0.033 0.000 0.953 89 T HN 0.643 nan 8.240 nan 0.000 0.515 90 G N 1.148 109.961 108.800 0.021 0.000 4.222 90 G HA2 0.493 4.636 3.960 0.305 0.000 0.301 90 G HA3 0.493 4.636 3.960 0.305 0.000 0.301 90 G C -0.216 174.676 174.900 -0.013 0.000 1.171 90 G CA -0.396 44.713 45.100 0.015 0.000 0.937 90 G HN 0.414 nan 8.290 nan 0.000 0.557 91 V N 0.915 120.799 119.914 -0.051 0.000 2.488 91 V HA 0.216 4.519 4.120 0.305 0.000 0.277 91 V C -0.044 176.036 176.094 -0.022 0.000 1.046 91 V CA -0.218 62.008 62.300 -0.123 0.000 0.986 91 V CB 1.193 32.809 31.823 -0.346 0.000 0.989 91 V HN 0.387 nan 8.190 nan 0.000 0.475 92 E N 3.652 123.841 120.200 -0.019 0.000 2.102 92 E HA 0.346 4.879 4.350 0.305 0.000 0.263 92 E C -1.080 175.560 176.600 0.066 0.000 0.894 92 E CA -0.542 55.876 56.400 0.031 0.000 0.746 92 E CB 1.972 31.683 29.700 0.018 0.000 1.129 92 E HN 0.471 nan 8.360 nan 0.000 0.416 93 V N 3.128 123.127 119.914 0.140 0.000 2.338 93 V HA 0.059 4.363 4.120 0.305 0.000 0.255 93 V C 0.255 176.542 176.094 0.321 0.000 1.082 93 V CA -0.133 62.306 62.300 0.232 0.000 0.951 93 V CB 0.758 32.730 31.823 0.248 0.000 1.102 93 V HN 0.498 nan 8.190 nan 0.000 0.489 94 S N 5.246 121.096 115.700 0.250 0.000 2.438 94 S HA 0.333 4.986 4.470 0.305 0.000 0.293 94 S C -0.012 174.583 174.600 -0.009 0.000 1.141 94 S CA -0.707 57.574 58.200 0.136 0.000 1.080 94 S CB 0.393 63.611 63.200 0.030 0.000 0.978 94 S HN 0.747 nan 8.310 nan 0.000 0.479 95 K N 3.973 124.275 120.400 -0.164 0.000 2.416 95 K HA 0.103 4.606 4.320 0.305 0.000 0.283 95 K C -0.253 176.092 176.600 -0.425 0.000 1.037 95 K CA -0.218 55.669 56.287 -0.667 0.000 0.995 95 K CB 0.323 32.553 32.500 -0.450 0.000 0.938 95 K HN 0.595 nan 8.250 nan 0.000 0.475 96 Q N 2.287 121.778 119.800 -0.514 0.000 2.230 96 Q HA 0.189 4.713 4.340 0.305 0.000 0.253 96 Q C 0.620 176.418 176.000 -0.336 0.000 0.919 96 Q CA -0.104 55.479 55.803 -0.368 0.000 0.908 96 Q CB 1.785 30.267 28.738 -0.427 0.000 1.245 96 Q HN 0.795 nan 8.270 nan 0.000 0.437 97 A N 3.161 125.849 122.820 -0.220 0.000 1.969 97 A HA -0.133 4.370 4.320 0.305 0.000 0.218 97 A C 0.369 177.847 177.584 -0.175 0.000 1.169 97 A CA 1.889 53.829 52.037 -0.161 0.000 0.635 97 A CB -0.227 18.719 19.000 -0.090 0.000 0.810 97 A HN 0.898 nan 8.150 nan 0.000 0.445 98 N N -5.838 112.728 118.700 -0.223 0.000 3.356 98 N HA 0.182 5.106 4.740 0.305 0.000 0.246 98 N C -0.240 175.099 175.510 -0.285 0.000 1.480 98 N CA -0.527 52.384 53.050 -0.231 0.000 0.877 98 N CB -0.341 38.128 38.487 -0.030 0.000 1.431 98 N HN 0.048 nan 8.380 nan 0.000 0.500 99 W N -0.507 120.742 121.300 -0.085 0.000 2.402 99 W HA 0.153 5.022 4.660 0.349 0.000 0.286 99 W C 2.255 178.597 176.519 -0.295 0.000 1.221 99 W CA 1.442 58.611 57.345 -0.293 0.000 1.257 99 W CB -0.210 28.902 29.460 -0.580 0.000 1.120 99 W HN 0.780 nan 8.180 nan 0.000 0.551 100 A N -0.263 122.658 122.820 0.169 0.000 1.898 100 A HA -0.183 4.320 4.320 0.305 0.000 0.216 100 A C 2.008 179.675 177.584 0.138 0.000 1.181 100 A CA 2.083 54.273 52.037 0.255 0.000 0.620 100 A CB -1.003 18.181 19.000 0.306 0.000 0.819 100 A HN 0.163 nan 8.150 nan 0.000 0.442 101 S N -0.111 115.629 115.700 0.065 0.000 2.383 101 S HA 0.008 4.661 4.470 0.305 0.000 0.227 101 S C 2.303 176.921 174.600 0.030 0.000 1.026 101 S CA 1.057 59.273 58.200 0.026 0.000 0.981 101 S CB -0.427 62.754 63.200 -0.032 0.000 0.818 101 S HN 0.782 nan 8.310 nan 0.000 0.472 102 A N 2.210 125.031 122.820 0.002 0.000 1.877 102 A HA -0.148 4.355 4.320 0.305 0.000 0.216 102 A C 2.095 179.876 177.584 0.328 0.000 1.186 102 A CA 1.626 53.689 52.037 0.043 0.000 0.620 102 A CB -0.618 18.307 19.000 -0.125 0.000 0.822 102 A HN 0.441 nan 8.150 nan 0.000 0.443 103 R N -0.307 120.392 120.500 0.333 0.000 2.083 103 R HA -0.195 4.328 4.340 0.305 0.000 0.237 103 R C 1.437 177.843 176.300 0.176 0.000 1.137 103 R CA 2.091 58.357 56.100 0.277 0.000 0.951 103 R CB -0.517 29.896 30.300 0.189 0.000 0.851 103 R HN 0.461 nan 8.270 nan 0.000 0.434 104 D N 0.373 120.857 120.400 0.140 0.000 2.117 104 D HA -0.135 4.689 4.640 0.305 0.000 0.197 104 D C 1.628 177.983 176.300 0.090 0.000 0.987 104 D CA 0.996 55.054 54.000 0.097 0.000 0.829 104 D CB -0.484 40.363 40.800 0.078 0.000 0.961 104 D HN 0.278 nan 8.370 nan 0.000 0.460 105 N N 0.445 119.204 118.700 0.100 0.000 2.223 105 N HA -0.109 4.814 4.740 0.305 0.000 0.185 105 N C 1.858 177.436 175.510 0.114 0.000 1.016 105 N CA 0.276 53.377 53.050 0.085 0.000 0.863 105 N CB -0.236 38.284 38.487 0.055 0.000 0.983 105 N HN 0.075 nan 8.380 nan 0.000 0.429 106 V N 1.425 121.452 119.914 0.189 0.000 2.719 106 V HA -0.124 4.179 4.120 0.305 0.000 0.252 106 V C 2.315 178.454 176.094 0.075 0.000 1.065 106 V CA 2.043 64.449 62.300 0.177 0.000 1.086 106 V CB -0.720 31.280 31.823 0.296 0.000 0.700 106 V HN 0.495 nan 8.190 nan 0.000 0.467 107 T N -0.705 113.884 114.554 0.059 0.000 2.904 107 T HA -0.143 4.390 4.350 0.305 0.000 0.267 107 T C 1.759 176.478 174.700 0.032 0.000 1.059 107 T CA 1.709 63.825 62.100 0.026 0.000 1.137 107 T CB -0.555 68.328 68.868 0.025 0.000 0.879 107 T HN 0.684 nan 8.240 nan 0.000 0.467 108 I N -1.026 119.571 120.570 0.044 0.000 3.226 108 I HA 0.468 4.821 4.170 0.305 0.000 0.277 108 I C 1.263 177.407 176.117 0.044 0.000 1.243 108 I CA 0.107 61.431 61.300 0.039 0.000 1.459 108 I CB -1.184 36.839 38.000 0.038 0.000 1.093 108 I HN 0.488 nan 8.210 nan 0.000 0.453 109 G N 1.966 110.798 108.800 0.052 0.000 2.880 109 G HA2 -0.304 3.839 3.960 0.305 0.000 0.617 109 G HA3 -0.304 3.839 3.960 0.305 0.000 0.617 109 G C 0.575 175.506 174.900 0.053 0.000 1.493 109 G CA 0.203 45.337 45.100 0.058 0.000 0.916 109 G HN 0.632 nan 8.290 nan 0.000 0.553 110 S N -0.828 114.905 115.700 0.056 0.000 2.382 110 S HA -0.186 4.467 4.470 0.305 0.000 0.228 110 S C 2.124 176.756 174.600 0.054 0.000 1.027 110 S CA 1.954 60.184 58.200 0.049 0.000 0.991 110 S CB -0.312 62.920 63.200 0.053 0.000 0.823 110 S HN 0.987 nan 8.310 nan 0.000 0.469 111 Q N 1.407 121.247 119.800 0.067 0.000 2.181 111 Q HA -0.022 4.501 4.340 0.305 0.000 0.205 111 Q C 1.880 177.905 176.000 0.041 0.000 0.980 111 Q CA 1.423 57.260 55.803 0.056 0.000 0.862 111 Q CB -0.657 28.117 28.738 0.060 0.000 0.905 111 Q HN 0.742 nan 8.270 nan 0.000 0.429 112 G N -1.703 107.121 108.800 0.040 0.000 3.042 112 G HA2 0.268 4.411 3.960 0.305 0.000 0.212 112 G HA3 0.268 4.411 3.960 0.305 0.000 0.212 112 G C 0.742 175.658 174.900 0.028 0.000 1.166 112 G CA 0.266 45.385 45.100 0.032 0.000 0.767 112 G HN 0.538 nan 8.290 nan 0.000 0.546 113 G N -1.581 107.236 108.800 0.028 0.000 2.179 113 G HA2 -0.029 4.115 3.960 0.305 0.000 0.220 113 G HA3 -0.029 4.115 3.960 0.305 0.000 0.220 113 G C 0.795 175.707 174.900 0.020 0.000 0.990 113 G CA 0.246 45.359 45.100 0.022 0.000 0.646 113 G HN 0.935 nan 8.290 nan 0.000 0.517 114 G N -0.150 108.667 108.800 0.028 0.000 3.022 114 G HA2 0.804 4.948 3.960 0.305 0.000 0.157 114 G HA3 0.804 4.948 3.960 0.305 0.000 0.157 114 G C 0.339 175.256 174.900 0.027 0.000 1.468 114 G CA -0.135 44.983 45.100 0.030 0.000 1.058 114 G HN 1.357 nan 8.290 nan 0.000 0.581 115 I N -3.085 117.510 120.570 0.042 0.000 2.892 115 I HA 0.523 4.876 4.170 0.305 0.000 0.306 115 I C -0.550 175.584 176.117 0.028 0.000 1.078 115 I CA -0.886 60.430 61.300 0.028 0.000 1.032 115 I CB 2.749 40.770 38.000 0.035 0.000 1.229 115 I HN 0.261 nan 8.210 nan 0.000 0.435 116 D N 2.317 122.685 120.400 -0.053 0.000 2.305 116 D HA 0.279 5.102 4.640 0.305 0.000 0.206 116 D C 0.780 177.041 176.300 -0.066 0.000 0.974 116 D CA 0.986 54.905 54.000 -0.135 0.000 0.871 116 D CB 1.073 41.581 40.800 -0.488 0.000 0.947 116 D HN 0.891 nan 8.370 nan 0.000 0.516 117 G N -1.108 107.716 108.800 0.041 0.000 2.356 117 G HA2 0.455 4.598 3.960 0.305 0.000 0.281 117 G HA3 0.455 4.598 3.960 0.305 0.000 0.281 117 G C -0.457 174.583 174.900 0.233 0.000 1.246 117 G CA -0.009 45.244 45.100 0.255 0.000 0.889 117 G HN 0.426 nan 8.290 nan 0.000 0.486 118 G N -1.432 107.536 108.800 0.280 0.000 2.373 118 G HA2 0.471 4.614 3.960 0.305 0.000 0.250 118 G HA3 0.471 4.614 3.960 0.305 0.000 0.250 118 G C -0.995 173.782 174.900 -0.204 0.000 1.304 118 G CA 0.358 45.436 45.100 -0.036 0.000 0.948 118 G HN 0.934 nan 8.290 nan 0.000 0.474 119 Q N -0.289 119.277 119.800 -0.389 0.000 2.286 119 Q HA 0.548 5.071 4.340 0.305 0.000 0.257 119 Q C -1.422 174.283 176.000 -0.493 0.000 0.941 119 Q CA -0.386 55.298 55.803 -0.198 0.000 0.912 119 Q CB 0.714 29.471 28.738 0.030 0.000 1.192 119 Q HN 0.475 nan 8.270 nan 0.000 0.410 120 W N 1.833 123.345 121.300 0.352 0.000 3.127 120 W HA 0.332 5.157 4.660 0.275 0.000 0.330 120 W C -0.684 175.829 176.519 -0.011 0.000 1.187 120 W CA -0.755 56.712 57.345 0.203 0.000 1.198 120 W CB 1.556 31.078 29.460 0.104 0.000 1.408 120 W HN 0.495 nan 8.180 nan 0.000 0.529 121 Q N 2.077 121.785 119.800 -0.153 0.000 2.260 121 Q HA 0.486 5.009 4.340 0.305 0.000 0.242 121 Q C -0.044 175.857 176.000 -0.164 0.000 0.932 121 Q CA -0.706 54.951 55.803 -0.244 0.000 0.891 121 Q CB 1.198 29.581 28.738 -0.593 0.000 1.222 121 Q HN 0.186 nan 8.270 nan 0.000 0.453 122 M N 2.952 122.359 119.600 -0.322 0.000 2.314 122 M HA 0.266 4.929 4.480 0.305 0.000 0.342 122 M C -2.071 174.052 176.300 -0.295 0.000 1.171 122 M CA -2.171 52.797 55.300 -0.552 0.000 1.098 122 M CB 0.884 32.563 32.600 -1.534 0.000 1.559 122 M HN 0.342 nan 8.290 nan 0.000 0.459 123 P HA 0.277 nan 4.420 nan 0.000 0.215 123 P C 0.536 177.865 177.300 0.047 0.000 1.872 123 P CA -0.003 63.023 63.100 -0.122 0.000 0.996 123 P CB 0.007 31.556 31.700 -0.251 0.000 1.772 124 M N 0.376 119.960 119.600 -0.028 0.000 2.106 124 M HA -0.122 4.542 4.480 0.305 0.000 0.259 124 M C -0.738 175.430 176.300 -0.219 0.000 1.068 124 M CA 2.599 57.847 55.300 -0.087 0.000 1.100 124 M CB -1.974 30.585 32.600 -0.068 0.000 1.351 124 M HN 0.084 nan 8.290 nan 0.000 0.404 125 P HA -0.134 nan 4.420 nan 0.000 0.216 125 P C 0.745 177.870 177.300 -0.291 0.000 1.150 125 P CA 1.474 64.322 63.100 -0.421 0.000 0.837 125 P CB -0.213 31.233 31.700 -0.424 0.000 0.786 126 H N -1.198 117.769 119.070 -0.171 0.000 2.357 126 H HA 0.003 4.737 4.556 0.297 0.000 0.301 126 H C 1.912 177.165 175.328 -0.126 0.000 1.082 126 H CA 0.955 56.937 56.048 -0.110 0.000 1.342 126 H CB -1.342 28.383 29.762 -0.061 0.000 1.389 126 H HN 0.056 nan 8.280 nan 0.000 0.511 127 L N -0.192 121.026 121.223 -0.008 0.000 2.141 127 L HA -0.098 4.425 4.340 0.305 0.000 0.209 127 L C 2.017 178.822 176.870 -0.108 0.000 1.094 127 L CA 1.006 55.781 54.840 -0.108 0.000 0.763 127 L CB -0.329 41.644 42.059 -0.143 0.000 0.908 127 L HN 0.262 nan 8.230 nan 0.000 0.437 128 I N -0.703 119.786 120.570 -0.135 0.000 2.353 128 I HA -0.205 4.148 4.170 0.305 0.000 0.248 128 I C 2.483 178.524 176.117 -0.126 0.000 1.119 128 I CA 1.100 62.313 61.300 -0.145 0.000 1.417 128 I CB -0.383 37.474 38.000 -0.239 0.000 1.078 128 I HN 0.183 nan 8.210 nan 0.000 0.421 129 T N 0.343 114.813 114.554 -0.139 0.000 2.720 129 T HA -0.149 4.384 4.350 0.305 0.000 0.268 129 T C 1.557 176.214 174.700 -0.071 0.000 1.037 129 T CA 1.230 63.260 62.100 -0.115 0.000 1.144 129 T CB -0.128 68.668 68.868 -0.121 0.000 0.864 129 T HN 0.269 nan 8.240 nan 0.000 0.444 130 E N 0.033 120.199 120.200 -0.057 0.000 2.479 130 E HA 0.215 4.748 4.350 0.305 0.000 0.193 130 E C 1.589 178.165 176.600 -0.040 0.000 1.049 130 E CA 0.320 56.698 56.400 -0.038 0.000 0.870 130 E CB -0.074 29.609 29.700 -0.027 0.000 0.944 130 E HN 0.568 nan 8.360 nan 0.000 0.492 131 G N 1.807 110.577 108.800 -0.049 0.000 2.166 131 G HA2 -0.334 3.809 3.960 0.305 0.000 0.260 131 G HA3 -0.334 3.809 3.960 0.305 0.000 0.260 131 G C 1.080 175.959 174.900 -0.035 0.000 0.986 131 G CA 0.682 45.760 45.100 -0.036 0.000 0.683 131 G HN 0.391 nan 8.290 nan 0.000 0.527 132 I N 0.337 120.870 120.570 -0.063 0.000 2.226 132 I HA -0.089 4.264 4.170 0.305 0.000 0.245 132 I C 2.458 178.545 176.117 -0.050 0.000 1.100 132 I CA 2.025 63.278 61.300 -0.079 0.000 1.374 132 I CB -0.183 37.692 38.000 -0.208 0.000 1.057 132 I HN 0.537 nan 8.210 nan 0.000 0.413 133 I N -2.179 118.365 120.570 -0.043 0.000 3.914 133 I HA 0.172 4.525 4.170 0.305 0.000 0.333 133 I C 0.800 176.941 176.117 0.039 0.000 1.449 133 I CA 0.070 61.378 61.300 0.013 0.000 1.135 133 I CB -0.135 37.903 38.000 0.063 0.000 1.073 133 I HN 0.046 nan 8.210 nan 0.000 0.401 134 T N -2.873 111.690 114.554 0.014 0.000 3.296 134 T HA 0.255 4.788 4.350 0.305 0.000 0.285 134 T C 0.583 175.293 174.700 0.015 0.000 1.014 134 T CA -0.354 61.759 62.100 0.021 0.000 0.920 134 T CB -0.582 68.288 68.868 0.004 0.000 1.143 134 T HN 0.374 nan 8.240 nan 0.000 0.522 135 N N 1.162 119.871 118.700 0.015 0.000 2.727 135 N HA -0.189 4.734 4.740 0.305 0.000 0.249 135 N C 1.180 176.695 175.510 0.008 0.000 1.048 135 N CA 1.592 54.650 53.050 0.013 0.000 0.714 135 N CB -1.446 37.051 38.487 0.017 0.000 0.959 135 N HN 1.236 nan 8.380 nan 0.000 0.544 136 G N -0.670 108.132 108.800 0.003 0.000 2.176 136 G HA2 -0.362 3.781 3.960 0.305 0.000 0.253 136 G HA3 -0.362 3.781 3.960 0.305 0.000 0.253 136 G C -0.026 174.872 174.900 -0.003 0.000 0.979 136 G CA 0.246 45.346 45.100 0.001 0.000 0.641 136 G HN 0.804 nan 8.290 nan 0.000 0.530 137 N N 0.879 119.577 118.700 -0.003 0.000 2.508 137 N HA 0.302 5.225 4.740 0.305 0.000 0.253 137 N C 0.123 175.622 175.510 -0.018 0.000 1.145 137 N CA -0.353 52.694 53.050 -0.006 0.000 0.973 137 N CB -0.026 38.461 38.487 0.000 0.000 1.305 137 N HN 0.267 nan 8.380 nan 0.000 0.506 138 K N 2.367 122.754 120.400 -0.021 0.000 2.349 138 K HA 0.158 4.661 4.320 0.305 0.000 0.289 138 K C -0.762 175.813 176.600 -0.043 0.000 1.064 138 K CA -0.180 56.087 56.287 -0.034 0.000 0.947 138 K CB 1.385 33.868 32.500 -0.028 0.000 1.007 138 K HN 0.205 nan 8.250 nan 0.000 0.478 139 V N 6.361 126.236 119.914 -0.065 0.000 2.327 139 V HA 0.173 4.476 4.120 0.305 0.000 0.272 139 V C -2.321 173.700 176.094 -0.121 0.000 1.019 139 V CA -2.199 60.055 62.300 -0.077 0.000 0.814 139 V CB 1.078 32.860 31.823 -0.068 0.000 1.040 139 V HN 0.628 nan 8.190 nan 0.000 0.440 140 P HA 0.205 nan 4.420 nan 0.000 0.264 140 P C -0.347 176.787 177.300 -0.277 0.000 1.183 140 P CA 0.591 63.575 63.100 -0.192 0.000 0.763 140 P CB 0.437 32.025 31.700 -0.186 0.000 0.807 141 M N 2.334 121.747 119.600 -0.311 0.000 2.593 141 M HA 0.438 5.101 4.480 0.305 0.000 0.290 141 M C -1.209 174.934 176.300 -0.262 0.000 1.244 141 M CA -0.716 54.395 55.300 -0.316 0.000 0.857 141 M CB 2.084 34.508 32.600 -0.295 0.000 1.738 141 M HN 0.174 nan 8.290 nan 0.000 0.461 142 Y N 0.365 120.634 120.300 -0.053 0.000 2.364 142 Y HA 0.508 5.239 4.550 0.301 0.000 0.340 142 Y C -0.257 175.640 175.900 -0.005 0.000 0.975 142 Y CA -1.221 56.863 58.100 -0.027 0.000 1.089 142 Y CB 1.528 40.017 38.460 0.048 0.000 1.192 142 Y HN 0.267 nan 8.280 nan 0.000 0.454 143 V N 5.687 125.683 119.914 0.136 0.000 2.432 143 V HA 0.135 4.438 4.120 0.305 0.000 0.271 143 V C 0.647 176.863 176.094 0.204 0.000 1.046 143 V CA 0.245 62.626 62.300 0.135 0.000 0.945 143 V CB 0.738 32.576 31.823 0.026 0.000 0.992 143 V HN 0.824 nan 8.190 nan 0.000 0.471 144 L N 4.299 125.687 121.223 0.276 0.000 2.500 144 L HA 0.633 5.156 4.340 0.305 0.000 0.219 144 L C 0.737 177.821 176.870 0.357 0.000 1.057 144 L CA 0.583 55.594 54.840 0.285 0.000 0.854 144 L CB 0.290 42.520 42.059 0.284 0.000 1.078 144 L HN 0.707 nan 8.230 nan 0.000 0.480 145 A N -0.198 122.843 122.820 0.369 0.000 2.605 145 A HA 0.423 4.926 4.320 0.305 0.000 0.294 145 A C -1.499 176.182 177.584 0.161 0.000 1.062 145 A CA -0.413 51.818 52.037 0.323 0.000 0.682 145 A CB 1.190 20.468 19.000 0.464 0.000 1.278 145 A HN 0.030 nan 8.150 nan 0.000 0.410 146 Q N 1.178 120.884 119.800 -0.157 0.000 2.267 146 Q HA 0.549 5.073 4.340 0.305 0.000 0.255 146 Q C -0.286 175.609 176.000 -0.175 0.000 0.923 146 Q CA -0.509 54.899 55.803 -0.659 0.000 0.925 146 Q CB 0.846 29.131 28.738 -0.755 0.000 1.195 146 Q HN 0.742 nan 8.270 nan 0.000 0.417 147 L N 4.427 125.591 121.223 -0.099 0.000 2.209 147 L HA 0.276 4.799 4.340 0.305 0.000 0.207 147 L C 0.880 177.816 176.870 0.109 0.000 1.094 147 L CA 0.602 55.506 54.840 0.108 0.000 0.790 147 L CB 0.264 42.432 42.059 0.183 0.000 0.932 147 L HN 0.643 nan 8.230 nan 0.000 0.447 148 I N -2.489 118.029 120.570 -0.087 0.000 2.961 148 I HA 0.233 4.586 4.170 0.305 0.000 0.303 148 I C -1.454 174.464 176.117 -0.332 0.000 1.505 148 I CA -0.414 60.715 61.300 -0.286 0.000 0.964 148 I CB 2.593 40.384 38.000 -0.348 0.000 1.348 148 I HN -0.286 nan 8.210 nan 0.000 0.508 149 T N 3.110 117.399 114.554 -0.441 0.000 2.893 149 T HA 0.627 5.160 4.350 0.305 0.000 0.293 149 T C -1.037 173.350 174.700 -0.522 0.000 1.027 149 T CA 0.177 61.948 62.100 -0.548 0.000 0.988 149 T CB 1.247 69.811 68.868 -0.506 0.000 1.043 149 T HN 0.856 nan 8.240 nan 0.000 0.461 150 Q N 1.159 120.592 119.800 -0.613 0.000 0.459 150 Q HA -0.107 4.416 4.340 0.305 0.000 0.299 150 Q C 0.789 176.681 176.000 -0.179 0.000 1.085 150 Q CA 1.087 56.725 55.803 -0.275 0.000 0.312 150 Q CB -1.726 26.840 28.738 -0.288 0.000 5.515 150 Q HN 1.928 nan 8.270 nan 0.000 0.317 151 G N -0.130 108.586 108.800 -0.140 0.000 2.157 151 G HA2 -0.261 3.882 3.960 0.305 0.000 0.239 151 G HA3 -0.261 3.882 3.960 0.305 0.000 0.239 151 G C -0.364 174.527 174.900 -0.015 0.000 0.982 151 G CA 0.330 45.390 45.100 -0.068 0.000 0.650 151 G HN 0.494 nan 8.290 nan 0.000 0.527 152 N N -0.523 118.140 118.700 -0.061 0.000 2.381 152 N HA 0.712 5.635 4.740 0.305 0.000 0.294 152 N C 0.048 175.441 175.510 -0.195 0.000 1.216 152 N CA -0.155 52.867 53.050 -0.047 0.000 0.803 152 N CB 2.070 40.593 38.487 0.060 0.000 1.372 152 N HN 0.605 nan 8.380 nan 0.000 0.500 153 G N 0.203 108.890 108.800 -0.189 0.000 2.523 153 G HA2 0.367 4.510 3.960 0.305 0.000 0.291 153 G HA3 0.367 4.510 3.960 0.305 0.000 0.291 153 G C -1.866 172.845 174.900 -0.315 0.000 1.450 153 G CA -0.510 44.414 45.100 -0.293 0.000 0.790 153 G HN 0.302 nan 8.290 nan 0.000 0.496 154 I N 1.341 121.648 120.570 -0.438 0.000 2.339 154 I HA 0.596 4.949 4.170 0.305 0.000 0.290 154 I C 0.694 176.535 176.117 -0.460 0.000 0.994 154 I CA -0.944 60.032 61.300 -0.541 0.000 1.191 154 I CB 0.753 38.139 38.000 -1.024 0.000 1.343 154 I HN 0.688 nan 8.210 nan 0.000 0.458 155 A N 6.832 129.457 122.820 -0.325 0.000 2.303 155 A HA 0.811 5.314 4.320 0.305 0.000 0.317 155 A C -0.452 176.982 177.584 -0.251 0.000 1.149 155 A CA -0.436 51.457 52.037 -0.240 0.000 0.822 155 A CB 1.249 20.206 19.000 -0.070 0.000 1.131 155 A HN 0.463 nan 8.150 nan 0.000 0.493 156 V N 1.073 120.737 119.914 -0.416 0.000 2.789 156 V HA 0.646 4.949 4.120 0.305 0.000 0.311 156 V C 0.653 176.616 176.094 -0.218 0.000 1.073 156 V CA -0.496 61.602 62.300 -0.337 0.000 0.921 156 V CB 1.629 33.140 31.823 -0.519 0.000 1.009 156 V HN 1.318 nan 8.190 nan 0.000 0.426 157 A N 5.940 128.803 122.820 0.072 0.000 2.466 157 A HA 0.446 4.949 4.320 0.305 0.000 0.238 157 A C -0.907 176.786 177.584 0.182 0.000 1.074 157 A CA -0.709 51.389 52.037 0.101 0.000 0.774 157 A CB -0.080 18.958 19.000 0.064 0.000 1.015 157 A HN 0.720 nan 8.150 nan 0.000 0.498 158 P HA -0.182 nan 4.420 nan 0.000 0.219 158 P C 1.160 178.524 177.300 0.106 0.000 1.146 158 P CA 1.478 64.689 63.100 0.186 0.000 0.808 158 P CB -0.116 31.653 31.700 0.115 0.000 0.779 159 M N -0.850 118.722 119.600 -0.048 0.000 2.435 159 M HA -0.121 4.542 4.480 0.305 0.000 0.262 159 M C 1.654 177.893 176.300 -0.102 0.000 1.065 159 M CA 1.428 56.653 55.300 -0.125 0.000 1.076 159 M CB -1.194 31.271 32.600 -0.224 0.000 1.403 159 M HN 0.055 nan 8.290 nan 0.000 0.454 160 H N -0.418 118.862 119.070 0.351 0.000 2.529 160 H HA 0.282 5.021 4.556 0.305 0.000 0.277 160 H C -0.071 175.445 175.328 0.314 0.000 1.004 160 H CA -0.051 56.246 56.048 0.415 0.000 1.167 160 H CB -0.365 29.714 29.762 0.529 0.000 1.445 160 H HN 0.456 nan 8.280 nan 0.000 0.554 161 E N 0.375 120.736 120.200 0.268 0.000 2.398 161 E HA 0.214 4.747 4.350 0.305 0.000 0.263 161 E C 0.887 177.484 176.600 -0.005 0.000 1.046 161 E CA 0.505 56.917 56.400 0.019 0.000 0.908 161 E CB 0.610 30.282 29.700 -0.048 0.000 0.963 161 E HN 0.450 nan 8.360 nan 0.000 0.431 162 G N 2.348 111.106 108.800 -0.069 0.000 2.155 162 G HA2 -0.298 3.846 3.960 0.305 0.000 0.257 162 G HA3 -0.298 3.846 3.960 0.305 0.000 0.257 162 G C 0.692 175.562 174.900 -0.050 0.000 0.983 162 G CA 0.213 45.281 45.100 -0.052 0.000 0.676 162 G HN 0.409 nan 8.290 nan 0.000 0.528 163 K N -0.155 120.224 120.400 -0.035 0.000 2.358 163 K HA 0.369 4.872 4.320 0.305 0.000 0.197 163 K C 1.770 178.349 176.600 -0.034 0.000 1.025 163 K CA 0.706 56.925 56.287 -0.115 0.000 1.104 163 K CB 0.512 32.854 32.500 -0.263 0.000 0.855 163 K HN 1.385 nan 8.250 nan 0.000 0.531 164 G N 1.315 110.130 108.800 0.025 0.000 2.141 164 G HA2 -0.225 3.918 3.960 0.305 0.000 0.242 164 G HA3 -0.225 3.918 3.960 0.305 0.000 0.242 164 G C 0.160 175.128 174.900 0.113 0.000 0.982 164 G CA 0.139 45.270 45.100 0.051 0.000 0.662 164 G HN 0.107 nan 8.290 nan 0.000 0.527 165 V N 1.258 121.291 119.914 0.197 0.000 2.153 165 V HA 0.295 4.598 4.120 0.305 0.000 0.250 165 V C 0.824 177.172 176.094 0.424 0.000 1.334 165 V CA 0.556 63.034 62.300 0.296 0.000 1.249 165 V CB -0.457 31.605 31.823 0.398 0.000 1.371 165 V HN 0.509 nan 8.190 nan 0.000 0.498 166 N N 1.550 120.445 118.700 0.325 0.000 3.245 166 N HA 0.413 5.336 4.740 0.305 0.000 0.333 166 N C 0.931 176.666 175.510 0.374 0.000 1.403 166 N CA -0.868 52.373 53.050 0.319 0.000 0.648 166 N CB 0.108 38.703 38.487 0.182 0.000 1.572 166 N HN 0.262 nan 8.380 nan 0.000 0.516 167 L N 0.512 121.863 121.223 0.214 0.000 1.994 167 L HA 0.058 4.582 4.340 0.305 0.000 0.208 167 L C -0.110 176.895 176.870 0.224 0.000 1.071 167 L CA 1.885 56.809 54.840 0.141 0.000 0.745 167 L CB -0.365 41.665 42.059 -0.048 0.000 0.892 167 L HN 0.516 nan 8.230 nan 0.000 0.431 168 D N -0.452 120.092 120.400 0.239 0.000 2.412 168 D HA 0.130 4.954 4.640 0.305 0.000 0.224 168 D C 0.957 177.316 176.300 0.098 0.000 1.093 168 D CA -0.258 53.904 54.000 0.270 0.000 0.850 168 D CB 0.347 41.311 40.800 0.273 0.000 1.046 168 D HN 0.406 nan 8.370 nan 0.000 0.507 169 I N 0.756 121.296 120.570 -0.049 0.000 3.810 169 I HA 0.081 4.434 4.170 0.305 0.000 0.322 169 I C 1.039 177.105 176.117 -0.086 0.000 1.288 169 I CA -0.327 60.899 61.300 -0.123 0.000 1.143 169 I CB -0.150 37.613 38.000 -0.395 0.000 1.012 169 I HN 0.062 nan 8.210 nan 0.000 0.423 170 T N 1.940 116.468 114.554 -0.042 0.000 2.620 170 T HA -0.236 4.297 4.350 0.305 0.000 0.267 170 T C 1.736 176.423 174.700 -0.022 0.000 1.044 170 T CA 2.215 64.294 62.100 -0.036 0.000 1.161 170 T CB -0.249 68.609 68.868 -0.016 0.000 0.862 170 T HN 0.514 nan 8.240 nan 0.000 0.438 171 K N 0.814 121.212 120.400 -0.002 0.000 2.362 171 K HA 0.149 4.652 4.320 0.305 0.000 0.200 171 K C 2.071 178.683 176.600 0.018 0.000 1.046 171 K CA 0.857 57.148 56.287 0.007 0.000 0.952 171 K CB -0.013 32.494 32.500 0.012 0.000 0.753 171 K HN 0.303 nan 8.250 nan 0.000 0.466 172 A N 0.500 123.332 122.820 0.019 0.000 2.348 172 A HA 0.322 4.825 4.320 0.305 0.000 0.224 172 A C 1.977 179.595 177.584 0.058 0.000 1.227 172 A CA 0.516 52.596 52.037 0.071 0.000 0.885 172 A CB -0.054 18.999 19.000 0.089 0.000 0.933 172 A HN 0.213 nan 8.150 nan 0.000 0.506 173 A N 0.931 123.742 122.820 -0.016 0.000 1.892 173 A HA -0.228 4.275 4.320 0.305 0.000 0.218 173 A C 1.692 179.256 177.584 -0.034 0.000 1.188 173 A CA 2.024 54.025 52.037 -0.060 0.000 0.631 173 A CB -0.494 18.467 19.000 -0.064 0.000 0.822 173 A HN 0.422 nan 8.150 nan 0.000 0.447 174 D N -1.831 118.580 120.400 0.019 0.000 2.144 174 D HA -0.148 4.676 4.640 0.305 0.000 0.199 174 D C 1.665 178.019 176.300 0.090 0.000 0.984 174 D CA 1.582 55.605 54.000 0.038 0.000 0.834 174 D CB -0.492 40.337 40.800 0.049 0.000 0.955 174 D HN 0.646 nan 8.370 nan 0.000 0.465 175 Y N 1.503 121.811 120.300 0.014 0.000 2.145 175 Y HA -0.166 4.566 4.550 0.304 0.000 0.286 175 Y C 2.098 178.054 175.900 0.092 0.000 1.145 175 Y CA 1.258 59.406 58.100 0.081 0.000 1.148 175 Y CB -0.491 38.022 38.460 0.089 0.000 0.981 175 Y HN -0.093 nan 8.280 nan 0.000 0.507 176 I N 0.289 120.701 120.570 -0.264 0.000 2.202 176 I HA -0.287 4.066 4.170 0.305 0.000 0.242 176 I C 2.282 178.240 176.117 -0.265 0.000 1.091 176 I CA 1.615 62.591 61.300 -0.540 0.000 1.368 176 I CB -0.404 37.185 38.000 -0.686 0.000 1.058 176 I HN 0.133 nan 8.210 nan 0.000 0.410 177 K N 0.596 120.901 120.400 -0.159 0.000 2.147 177 K HA -0.076 4.427 4.320 0.305 0.000 0.205 177 K C 1.676 178.265 176.600 -0.018 0.000 1.049 177 K CA 1.322 57.555 56.287 -0.090 0.000 0.936 177 K CB -0.271 32.184 32.500 -0.073 0.000 0.722 177 K HN 0.407 nan 8.250 nan 0.000 0.446 178 G N -0.431 108.377 108.800 0.013 0.000 3.434 178 G HA2 -0.048 4.095 3.960 0.305 0.000 0.258 178 G HA3 -0.048 4.095 3.960 0.305 0.000 0.258 178 G C 0.648 175.595 174.900 0.078 0.000 1.128 178 G CA -0.441 44.684 45.100 0.042 0.000 0.792 178 G HN 0.082 nan 8.290 nan 0.000 0.539 179 F N 1.703 121.602 119.950 -0.085 0.000 2.202 179 F HA -0.137 4.575 4.527 0.309 0.000 0.301 179 F C 2.234 178.033 175.800 -0.001 0.000 1.082 179 F CA 1.471 59.438 58.000 -0.056 0.000 1.313 179 F CB 0.023 39.020 39.000 -0.005 0.000 1.024 179 F HN 0.325 nan 8.300 nan 0.000 0.495 180 N N 0.214 118.952 118.700 0.064 0.000 2.120 180 N HA -0.181 4.742 4.740 0.305 0.000 0.188 180 N C 1.717 177.185 175.510 -0.070 0.000 1.024 180 N CA 1.707 54.749 53.050 -0.014 0.000 0.852 180 N CB -0.136 38.363 38.487 0.020 0.000 1.003 180 N HN 0.236 nan 8.380 nan 0.000 0.424 181 K N -1.003 119.371 120.400 -0.044 0.000 2.057 181 K HA -0.061 4.442 4.320 0.305 0.000 0.206 181 K C 2.013 178.571 176.600 -0.070 0.000 1.050 181 K CA 1.743 58.004 56.287 -0.043 0.000 0.935 181 K CB -0.301 32.189 32.500 -0.016 0.000 0.715 181 K HN 0.465 nan 8.250 nan 0.000 0.439 182 T N -1.449 113.049 114.554 -0.093 0.000 2.978 182 T HA 0.035 4.568 4.350 0.305 0.000 0.262 182 T C 1.441 176.012 174.700 -0.215 0.000 1.063 182 T CA 0.673 62.712 62.100 -0.102 0.000 1.140 182 T CB 0.037 68.894 68.868 -0.019 0.000 0.886 182 T HN 0.071 nan 8.240 nan 0.000 0.470 183 N N 0.282 118.714 118.700 -0.446 0.000 2.159 183 N HA 0.264 5.188 4.740 0.305 0.000 0.217 183 N C 1.213 176.498 175.510 -0.374 0.000 1.223 183 N CA 0.598 53.304 53.050 -0.574 0.000 0.896 183 N CB 1.345 39.000 38.487 -1.386 0.000 1.064 183 N HN 0.624 nan 8.380 nan 0.000 0.518 184 G N 2.293 110.945 108.800 -0.246 0.000 2.175 184 G HA2 -0.273 3.870 3.960 0.305 0.000 0.244 184 G HA3 -0.273 3.870 3.960 0.305 0.000 0.244 184 G C 0.102 174.959 174.900 -0.072 0.000 0.982 184 G CA 0.408 45.432 45.100 -0.126 0.000 0.641 184 G HN 0.562 nan 8.290 nan 0.000 0.527 185 R N -1.084 119.380 120.500 -0.059 0.000 2.663 185 R HA 0.683 5.206 4.340 0.305 0.000 0.267 185 R C -0.605 175.800 176.300 0.176 0.000 1.038 185 R CA -1.159 54.972 56.100 0.052 0.000 0.886 185 R CB 0.953 31.301 30.300 0.079 0.000 1.249 185 R HN 0.098 nan 8.270 nan 0.000 0.463 186 K N 1.250 121.736 120.400 0.144 0.000 2.355 186 K HA 0.096 4.599 4.320 0.305 0.000 0.270 186 K C -0.534 176.220 176.600 0.257 0.000 1.003 186 K CA -0.304 56.092 56.287 0.182 0.000 0.957 186 K CB 0.373 32.918 32.500 0.075 0.000 0.939 186 K HN 0.424 nan 8.250 nan 0.000 0.482 187 F N 2.947 122.938 119.950 0.070 0.000 2.612 187 F HA -0.083 4.625 4.527 0.302 0.000 0.389 187 F C 0.607 176.354 175.800 -0.088 0.000 1.055 187 F CA 0.753 58.658 58.000 -0.158 0.000 1.232 187 F CB 0.317 39.110 39.000 -0.344 0.000 1.044 187 F HN 0.261 nan 8.300 nan 0.000 0.560 188 K N 5.508 125.736 120.400 -0.286 0.000 2.265 188 K HA 0.729 5.233 4.320 0.305 0.000 0.267 188 K C -1.325 175.186 176.600 -0.148 0.000 0.994 188 K CA -0.634 55.563 56.287 -0.149 0.000 0.860 188 K CB 0.992 33.419 32.500 -0.122 0.000 1.099 188 K HN 0.722 nan 8.250 nan 0.000 0.448 189 A N 2.557 125.389 122.820 0.019 0.000 2.413 189 A HA 0.898 5.401 4.320 0.305 0.000 0.307 189 A C -1.534 176.080 177.584 0.050 0.000 1.087 189 A CA -0.691 51.428 52.037 0.137 0.000 0.750 189 A CB 1.850 21.135 19.000 0.474 0.000 1.296 189 A HN 0.764 nan 8.150 nan 0.000 0.423 190 A N 0.630 123.491 122.820 0.068 0.000 2.556 190 A HA 0.927 5.430 4.320 0.305 0.000 0.294 190 A C -0.818 176.846 177.584 0.133 0.000 1.091 190 A CA -0.361 51.642 52.037 -0.057 0.000 0.704 190 A CB 1.128 20.024 19.000 -0.173 0.000 1.300 190 A HN 1.984 nan 8.150 nan 0.000 0.406 191 H N -2.248 116.921 119.070 0.165 0.000 2.960 191 H HA 0.713 5.455 4.556 0.311 0.000 0.338 191 H C 0.314 175.749 175.328 0.178 0.000 1.261 191 H CA -0.076 56.092 56.048 0.200 0.000 1.136 191 H CB 0.943 30.760 29.762 0.092 0.000 1.875 191 H HN 0.500 nan 8.280 nan 0.000 0.550 192 T N -2.424 112.403 114.554 0.455 0.000 3.069 192 T HA 0.289 4.822 4.350 0.305 0.000 0.252 192 T C -0.394 174.638 174.700 0.553 0.000 1.053 192 T CA -0.128 62.219 62.100 0.412 0.000 0.964 192 T CB -0.505 68.626 68.868 0.437 0.000 1.005 192 T HN 0.375 nan 8.240 nan 0.000 0.532 193 F N 2.098 122.276 119.950 0.380 0.000 2.651 193 F HA 0.435 5.143 4.527 0.302 0.000 0.327 193 F C -2.894 172.843 175.800 -0.105 0.000 1.133 193 F CA -1.885 56.201 58.000 0.144 0.000 1.076 193 F CB 1.853 40.869 39.000 0.025 0.000 1.315 193 F HN -0.191 nan 8.300 nan 0.000 0.499 194 P HA 0.188 nan 4.420 nan 0.000 0.274 194 P C -0.630 176.242 177.300 -0.713 0.000 1.231 194 P CA 0.242 62.955 63.100 -0.644 0.000 0.790 194 P CB 0.821 32.226 31.700 -0.491 0.000 0.951 195 N N -2.281 115.883 118.700 -0.893 0.000 2.782 195 N HA -0.117 4.806 4.740 0.305 0.000 0.251 195 N C 0.289 175.431 175.510 -0.614 0.000 1.101 195 N CA 1.298 53.801 53.050 -0.910 0.000 0.764 195 N CB -2.237 35.817 38.487 -0.723 0.000 1.122 195 N HN 0.493 nan 8.380 nan 0.000 0.561 196 V N -4.981 114.542 119.914 -0.651 0.000 3.119 196 V HA 0.549 4.852 4.120 0.305 0.000 0.311 196 V C 1.518 177.389 176.094 -0.371 0.000 1.259 196 V CA -0.536 61.561 62.300 -0.339 0.000 1.067 196 V CB 1.001 32.715 31.823 -0.182 0.000 1.123 196 V HN -0.124 nan 8.190 nan 0.000 0.463 197 N N 0.700 119.315 118.700 -0.142 0.000 2.155 197 N HA -0.327 4.596 4.740 0.305 0.000 0.183 197 N C 1.617 176.595 175.510 -0.887 0.000 0.905 197 N CA 2.910 55.691 53.050 -0.450 0.000 0.890 197 N CB -0.804 37.541 38.487 -0.236 0.000 1.046 197 N HN 0.881 nan 8.380 nan 0.000 0.818 198 Q N -0.651 118.867 119.800 -0.470 0.000 2.226 198 Q HA -0.137 4.387 4.340 0.305 0.000 0.204 198 Q C 1.338 177.259 176.000 -0.131 0.000 0.975 198 Q CA 1.145 56.822 55.803 -0.210 0.000 0.866 198 Q CB -0.157 28.607 28.738 0.043 0.000 0.915 198 Q HN 0.438 nan 8.270 nan 0.000 0.440 199 D N 0.213 120.395 120.400 -0.363 0.000 2.097 199 D HA -0.145 4.678 4.640 0.305 0.000 0.197 199 D C 1.438 177.661 176.300 -0.129 0.000 0.984 199 D CA 1.056 54.787 54.000 -0.448 0.000 0.826 199 D CB -0.033 40.213 40.800 -0.924 0.000 0.973 199 D HN 0.094 nan 8.370 nan 0.000 0.460 200 F N -0.158 119.774 119.950 -0.031 0.000 2.126 200 F HA -0.065 4.623 4.527 0.268 0.000 0.299 200 F C 2.429 178.533 175.800 0.505 0.000 1.096 200 F CA 0.890 59.029 58.000 0.231 0.000 1.255 200 F CB -1.245 37.880 39.000 0.208 0.000 0.997 200 F HN 0.169 nan 8.300 nan 0.000 0.479 201 W N -0.079 121.549 121.300 0.546 0.000 2.335 201 W HA -0.180 4.580 4.660 0.166 0.000 0.311 201 W C 2.580 179.322 176.519 0.371 0.000 1.213 201 W CA 0.505 58.082 57.345 0.386 0.000 1.274 201 W CB -0.655 28.900 29.460 0.159 0.000 1.148 201 W HN -0.041 nan 8.180 nan 0.000 0.498 202 I N 0.689 121.570 120.570 0.518 0.000 2.439 202 I HA -0.224 4.130 4.170 0.305 0.000 0.251 202 I C 2.553 179.025 176.117 0.591 0.000 1.139 202 I CA 1.323 62.888 61.300 0.442 0.000 1.438 202 I CB -0.177 38.025 38.000 0.336 0.000 1.085 202 I HN -0.046 nan 8.210 nan 0.000 0.427 203 R N -0.625 120.175 120.500 0.499 0.000 2.075 203 R HA -0.220 4.303 4.340 0.305 0.000 0.232 203 R C 2.270 178.917 176.300 0.577 0.000 1.126 203 R CA 1.906 58.225 56.100 0.366 0.000 0.963 203 R CB -0.545 29.723 30.300 -0.053 0.000 0.858 203 R HN 0.392 nan 8.270 nan 0.000 0.435 204 Y N -0.178 120.503 120.300 0.634 0.000 2.181 204 Y HA -0.300 4.436 4.550 0.309 0.000 0.288 204 Y C 2.182 178.399 175.900 0.528 0.000 1.146 204 Y CA 1.728 60.179 58.100 0.586 0.000 1.164 204 Y CB -0.260 38.567 38.460 0.612 0.000 0.982 204 Y HN 0.178 nan 8.280 nan 0.000 0.515 205 W N 0.038 121.634 121.300 0.494 0.000 2.335 205 W HA -0.277 4.570 4.660 0.312 0.000 0.311 205 W C 1.747 178.369 176.519 0.172 0.000 1.213 205 W CA 2.186 59.706 57.345 0.291 0.000 1.274 205 W CB -1.028 28.460 29.460 0.047 0.000 1.148 205 W HN 0.094 nan 8.180 nan 0.000 0.498 206 F N 0.887 120.898 119.950 0.100 0.000 2.075 206 F HA -0.161 4.548 4.527 0.304 0.000 0.297 206 F C 2.644 178.342 175.800 -0.169 0.000 1.113 206 F CA 2.506 60.367 58.000 -0.231 0.000 1.218 206 F CB -1.519 37.444 39.000 -0.063 0.000 0.984 206 F HN -0.003 nan 8.300 nan 0.000 0.472 207 A N -0.320 122.614 122.820 0.192 0.000 1.972 207 A HA -0.022 4.481 4.320 0.305 0.000 0.219 207 A C 2.351 179.882 177.584 -0.088 0.000 1.169 207 A CA 1.542 53.626 52.037 0.077 0.000 0.635 207 A CB -1.284 17.849 19.000 0.221 0.000 0.810 207 A HN 0.315 nan 8.150 nan 0.000 0.446 208 A N -0.704 122.033 122.820 -0.139 0.000 2.019 208 A HA 0.160 4.663 4.320 0.305 0.000 0.219 208 A C 2.095 179.613 177.584 -0.109 0.000 1.164 208 A CA 1.642 53.568 52.037 -0.186 0.000 0.644 208 A CB -0.849 18.117 19.000 -0.057 0.000 0.805 208 A HN 0.781 nan 8.150 nan 0.000 0.449 209 G N -2.387 106.355 108.800 -0.097 0.000 3.189 209 G HA2 0.398 4.541 3.960 0.305 0.000 0.225 209 G HA3 0.398 4.541 3.960 0.305 0.000 0.225 209 G C 1.001 175.841 174.900 -0.100 0.000 1.159 209 G CA 0.448 45.483 45.100 -0.108 0.000 0.763 209 G HN 1.586 nan 8.290 nan 0.000 0.549 210 G N -1.189 107.557 108.800 -0.089 0.000 2.141 210 G HA2 -0.206 3.938 3.960 0.305 0.000 0.231 210 G HA3 -0.206 3.938 3.960 0.305 0.000 0.231 210 G C 0.009 174.864 174.900 -0.074 0.000 0.984 210 G CA 0.047 45.102 45.100 -0.076 0.000 0.660 210 G HN 0.708 nan 8.290 nan 0.000 0.525 211 V N 1.475 121.347 119.914 -0.071 0.000 2.370 211 V HA 0.454 4.758 4.120 0.305 0.000 0.283 211 V C -0.034 176.006 176.094 -0.091 0.000 1.023 211 V CA -0.959 61.276 62.300 -0.107 0.000 0.857 211 V CB 1.819 33.562 31.823 -0.133 0.000 0.985 211 V HN 0.329 nan 8.190 nan 0.000 0.443 212 D N 8.083 128.418 120.400 -0.109 0.000 2.336 212 D HA 0.172 4.995 4.640 0.305 0.000 0.249 212 D C -1.301 174.878 176.300 -0.201 0.000 1.213 212 D CA -1.763 52.196 54.000 -0.069 0.000 0.870 212 D CB 2.076 42.854 40.800 -0.038 0.000 1.076 212 D HN 0.276 nan 8.370 nan 0.000 0.483 213 P HA -0.082 nan 4.420 nan 0.000 0.228 213 P C 0.403 177.529 177.300 -0.291 0.000 1.151 213 P CA 0.717 63.584 63.100 -0.388 0.000 0.770 213 P CB 0.761 32.232 31.700 -0.381 0.000 0.786 214 D N -0.745 119.531 120.400 -0.206 0.000 2.338 214 D HA -0.032 4.791 4.640 0.305 0.000 0.224 214 D C 1.998 178.244 176.300 -0.090 0.000 0.967 214 D CA 1.758 55.685 54.000 -0.121 0.000 0.896 214 D CB -0.149 40.619 40.800 -0.052 0.000 1.028 214 D HN 0.280 nan 8.370 nan 0.000 0.493 215 T N -1.831 112.674 114.554 -0.082 0.000 3.040 215 T HA 0.013 4.546 4.350 0.305 0.000 0.252 215 T C 1.192 175.843 174.700 -0.083 0.000 1.064 215 T CA 0.372 62.433 62.100 -0.065 0.000 1.110 215 T CB 0.211 69.054 68.868 -0.042 0.000 0.921 215 T HN -0.216 nan 8.240 nan 0.000 0.480 216 D N 1.545 121.870 120.400 -0.124 0.000 2.346 216 D HA 0.293 5.116 4.640 0.305 0.000 0.206 216 D C 1.051 177.263 176.300 -0.147 0.000 1.001 216 D CA 0.321 54.240 54.000 -0.134 0.000 0.871 216 D CB 0.512 41.211 40.800 -0.169 0.000 0.943 216 D HN 0.683 nan 8.370 nan 0.000 0.518 217 I N -3.137 117.323 120.570 -0.182 0.000 3.343 217 I HA 0.459 4.812 4.170 0.305 0.000 0.315 217 I C -1.373 174.683 176.117 -0.102 0.000 1.153 217 I CA -0.994 60.221 61.300 -0.141 0.000 0.952 217 I CB 2.366 40.198 38.000 -0.279 0.000 1.287 217 I HN -0.470 nan 8.210 nan 0.000 0.472 218 D N 3.134 123.500 120.400 -0.056 0.000 2.473 218 D HA 0.419 5.242 4.640 0.305 0.000 0.226 218 D C -1.081 175.185 176.300 -0.057 0.000 1.089 218 D CA 0.039 54.007 54.000 -0.054 0.000 0.883 218 D CB 1.634 42.412 40.800 -0.036 0.000 1.029 218 D HN 0.352 nan 8.370 nan 0.000 0.517 219 L N 4.229 125.410 121.223 -0.070 0.000 2.255 219 L HA 0.417 4.940 4.340 0.305 0.000 0.289 219 L C -1.194 175.620 176.870 -0.092 0.000 1.046 219 L CA -0.208 54.607 54.840 -0.042 0.000 0.816 219 L CB 0.310 42.362 42.059 -0.012 0.000 1.197 219 L HN 0.199 nan 8.230 nan 0.000 0.427 220 L N 4.056 125.171 121.223 -0.180 0.000 2.303 220 L HA 0.847 5.371 4.340 0.305 0.000 0.266 220 L C 0.011 176.572 176.870 -0.515 0.000 1.011 220 L CA -1.063 53.626 54.840 -0.251 0.000 0.818 220 L CB 1.682 43.637 42.059 -0.173 0.000 1.326 220 L HN 0.607 nan 8.230 nan 0.000 0.435 221 A N 1.558 124.154 122.820 -0.373 0.000 2.260 221 A HA 0.723 5.226 4.320 0.305 0.000 0.312 221 A C -0.673 176.808 177.584 -0.171 0.000 1.321 221 A CA -0.374 51.471 52.037 -0.320 0.000 0.928 221 A CB 0.394 19.335 19.000 -0.098 0.000 1.158 221 A HN 0.383 nan 8.150 nan 0.000 0.542 222 V N 4.154 123.975 119.914 -0.155 0.000 2.841 222 V HA 0.387 4.690 4.120 0.305 0.000 0.310 222 V C -2.586 173.453 176.094 -0.092 0.000 1.090 222 V CA -1.833 60.390 62.300 -0.129 0.000 0.930 222 V CB 2.205 33.910 31.823 -0.197 0.000 1.014 222 V HN 0.730 nan 8.190 nan 0.000 0.425 223 P HA 0.131 nan 4.420 nan 0.000 0.267 223 P C -1.865 175.338 177.300 -0.160 0.000 1.200 223 P CA -0.898 62.175 63.100 -0.044 0.000 0.772 223 P CB 0.325 32.008 31.700 -0.029 0.000 0.855 224 P HA -0.267 nan 4.420 nan 0.000 0.215 224 P C 1.074 178.042 177.300 -0.554 0.000 1.157 224 P CA 1.945 64.819 63.100 -0.376 0.000 0.868 224 P CB -0.299 31.305 31.700 -0.160 0.000 0.788 225 A N 0.379 123.074 122.820 -0.209 0.000 1.908 225 A HA -0.225 4.279 4.320 0.305 0.000 0.218 225 A C 2.418 179.906 177.584 -0.160 0.000 1.181 225 A CA 1.970 53.957 52.037 -0.083 0.000 0.627 225 A CB -1.536 17.522 19.000 0.095 0.000 0.818 225 A HN 0.260 nan 8.150 nan 0.000 0.445 226 E N -0.902 119.198 120.200 -0.167 0.000 2.110 226 E HA -0.151 4.383 4.350 0.305 0.000 0.193 226 E C 1.928 178.373 176.600 -0.257 0.000 0.988 226 E CA 1.554 57.856 56.400 -0.164 0.000 0.804 226 E CB -0.109 29.513 29.700 -0.131 0.000 0.745 226 E HN 0.574 nan 8.360 nan 0.000 0.458 227 T N 0.220 114.517 114.554 -0.429 0.000 2.737 227 T HA -0.112 4.421 4.350 0.305 0.000 0.265 227 T C 1.901 176.277 174.700 -0.539 0.000 1.038 227 T CA 1.269 63.007 62.100 -0.604 0.000 1.144 227 T CB -0.132 68.043 68.868 -1.155 0.000 0.866 227 T HN 0.028 nan 8.240 nan 0.000 0.434 228 V N 1.537 121.126 119.914 -0.541 0.000 2.407 228 V HA -0.168 4.135 4.120 0.305 0.000 0.248 228 V C 2.630 178.644 176.094 -0.134 0.000 1.055 228 V CA 1.655 63.785 62.300 -0.283 0.000 1.049 228 V CB -0.673 31.042 31.823 -0.180 0.000 0.662 228 V HN 0.351 nan 8.190 nan 0.000 0.455 229 Q N 1.045 120.771 119.800 -0.124 0.000 2.124 229 Q HA -0.098 4.425 4.340 0.305 0.000 0.202 229 Q C 2.181 178.135 176.000 -0.076 0.000 0.977 229 Q CA 2.140 57.905 55.803 -0.064 0.000 0.850 229 Q CB -0.956 27.750 28.738 -0.053 0.000 0.901 229 Q HN 0.549 nan 8.270 nan 0.000 0.429 230 G N 0.021 108.748 108.800 -0.122 0.000 2.422 230 G HA2 -0.242 3.902 3.960 0.305 0.000 0.218 230 G HA3 -0.242 3.902 3.960 0.305 0.000 0.218 230 G C 1.373 176.219 174.900 -0.089 0.000 1.146 230 G CA 0.991 46.025 45.100 -0.109 0.000 0.769 230 G HN 0.374 nan 8.290 nan 0.000 0.547 231 M N -0.403 119.135 119.600 -0.104 0.000 2.117 231 M HA 0.007 4.671 4.480 0.305 0.000 0.262 231 M C 2.594 178.881 176.300 -0.023 0.000 1.065 231 M CA 1.280 56.544 55.300 -0.060 0.000 1.114 231 M CB -0.150 32.420 32.600 -0.051 0.000 1.361 231 M HN 0.129 nan 8.290 nan 0.000 0.408 232 R N 1.158 121.647 120.500 -0.018 0.000 2.092 232 R HA -0.057 4.467 4.340 0.305 0.000 0.231 232 R C 1.396 177.695 176.300 -0.001 0.000 1.119 232 R CA 1.438 57.540 56.100 0.004 0.000 0.970 232 R CB -0.458 29.850 30.300 0.013 0.000 0.864 232 R HN 0.357 nan 8.270 nan 0.000 0.440 233 N N -0.419 118.273 118.700 -0.014 0.000 2.467 233 N HA 0.054 4.978 4.740 0.305 0.000 0.184 233 N C 0.604 176.109 175.510 -0.008 0.000 1.106 233 N CA 1.120 54.163 53.050 -0.011 0.000 0.892 233 N CB 0.468 38.943 38.487 -0.020 0.000 0.969 233 N HN 0.439 nan 8.380 nan 0.000 0.454 234 G N 0.420 109.214 108.800 -0.010 0.000 2.136 234 G HA2 -0.293 3.851 3.960 0.305 0.000 0.242 234 G HA3 -0.293 3.851 3.960 0.305 0.000 0.242 234 G C 0.847 175.748 174.900 0.002 0.000 0.989 234 G CA 0.991 46.091 45.100 -0.001 0.000 0.682 234 G HN 0.478 nan 8.290 nan 0.000 0.522 235 T N -3.615 110.928 114.554 -0.019 0.000 3.023 235 T HA 0.625 5.158 4.350 0.305 0.000 0.253 235 T C 0.646 175.314 174.700 -0.053 0.000 1.038 235 T CA 0.940 63.026 62.100 -0.023 0.000 0.962 235 T CB 0.469 69.317 68.868 -0.033 0.000 1.018 235 T HN 0.574 nan 8.240 nan 0.000 0.521 236 M N 2.109 121.662 119.600 -0.078 0.000 2.253 236 M HA 0.465 5.129 4.480 0.305 0.000 0.314 236 M C -0.564 175.656 176.300 -0.133 0.000 1.019 236 M CA -0.803 54.422 55.300 -0.125 0.000 0.932 236 M CB 1.873 34.381 32.600 -0.154 0.000 1.606 236 M HN -0.150 nan 8.290 nan 0.000 0.430 237 D N 2.729 122.975 120.400 -0.258 0.000 2.262 237 D HA 0.320 5.143 4.640 0.305 0.000 0.212 237 D C -0.150 176.027 176.300 -0.203 0.000 0.964 237 D CA 0.625 54.400 54.000 -0.375 0.000 0.875 237 D CB 0.534 40.528 40.800 -1.344 0.000 0.996 237 D HN 0.607 nan 8.370 nan 0.000 0.497 238 A N 0.086 122.850 122.820 -0.093 0.000 2.556 238 A HA 0.638 5.141 4.320 0.305 0.000 0.294 238 A C -1.847 175.832 177.584 0.159 0.000 1.091 238 A CA -0.669 51.424 52.037 0.093 0.000 0.704 238 A CB 1.826 21.020 19.000 0.323 0.000 1.300 238 A HN 0.113 nan 8.150 nan 0.000 0.406 239 F N 1.472 121.372 119.950 -0.083 0.000 2.617 239 F HA 0.515 5.233 4.527 0.318 0.000 0.325 239 F C -0.107 175.645 175.800 -0.081 0.000 1.179 239 F CA -0.436 57.514 58.000 -0.085 0.000 0.965 239 F CB 1.731 40.651 39.000 -0.132 0.000 1.232 239 F HN 0.549 nan 8.300 nan 0.000 0.461 240 S N 5.109 120.837 115.700 0.047 0.000 2.416 240 S HA 0.446 5.099 4.470 0.305 0.000 0.287 240 S C -0.219 174.125 174.600 -0.427 0.000 1.139 240 S CA 0.160 58.289 58.200 -0.118 0.000 1.058 240 S CB 0.739 64.013 63.200 0.123 0.000 0.967 240 S HN 0.872 nan 8.310 nan 0.000 0.495 241 T N 2.929 117.138 114.554 -0.576 0.000 2.565 241 T HA 0.891 5.424 4.350 0.305 0.000 0.266 241 T C -0.240 174.364 174.700 -0.160 0.000 0.905 241 T CA 0.080 61.809 62.100 -0.619 0.000 1.122 241 T CB 1.177 69.215 68.868 -1.383 0.000 1.437 241 T HN 0.853 nan 8.240 nan 0.000 0.506 242 G N 0.350 109.153 108.800 0.005 0.000 2.576 242 G HA2 0.502 4.645 3.960 0.305 0.000 0.290 242 G HA3 0.502 4.645 3.960 0.305 0.000 0.290 242 G C -1.907 173.111 174.900 0.197 0.000 1.442 242 G CA -0.712 44.451 45.100 0.105 0.000 0.792 242 G HN 0.630 nan 8.290 nan 0.000 0.491 243 D N 1.114 121.607 120.400 0.156 0.000 2.472 243 D HA 0.172 4.996 4.640 0.305 0.000 0.237 243 D C -1.302 175.051 176.300 0.088 0.000 1.141 243 D CA -0.621 53.466 54.000 0.144 0.000 0.875 243 D CB 1.797 42.663 40.800 0.110 0.000 1.192 243 D HN 0.167 nan 8.370 nan 0.000 0.450 244 P HA 0.007 nan 4.420 nan 0.000 0.255 244 P C 0.906 178.209 177.300 0.005 0.000 1.301 244 P CA 0.101 63.196 63.100 -0.008 0.000 0.817 244 P CB 0.010 31.673 31.700 -0.060 0.000 1.259 245 W N 1.319 122.690 121.300 0.118 0.000 2.355 245 W HA -0.054 4.778 4.660 0.287 0.000 0.309 245 W C -0.551 176.048 176.519 0.133 0.000 1.206 245 W CA 1.034 58.456 57.345 0.129 0.000 1.284 245 W CB -2.227 27.294 29.460 0.103 0.000 1.145 245 W HN 0.172 nan 8.180 nan 0.000 0.502 246 P HA -0.278 nan 4.420 nan 0.000 0.216 246 P C 1.260 178.707 177.300 0.245 0.000 1.153 246 P CA 1.736 64.982 63.100 0.244 0.000 0.858 246 P CB -0.370 31.463 31.700 0.222 0.000 0.789 247 Y N 0.741 121.134 120.300 0.156 0.000 2.128 247 Y HA -0.248 4.484 4.550 0.302 0.000 0.284 247 Y C 2.349 178.315 175.900 0.110 0.000 1.154 247 Y CA 1.728 59.892 58.100 0.107 0.000 1.149 247 Y CB -0.402 38.093 38.460 0.057 0.000 0.976 247 Y HN -0.216 nan 8.280 nan 0.000 0.505 248 R N -0.100 120.548 120.500 0.246 0.000 2.066 248 R HA -0.135 4.388 4.340 0.305 0.000 0.232 248 R C 2.308 178.689 176.300 0.134 0.000 1.131 248 R CA 1.879 58.085 56.100 0.177 0.000 0.955 248 R CB -0.542 29.891 30.300 0.221 0.000 0.851 248 R HN 0.412 nan 8.270 nan 0.000 0.432 249 I N 0.420 121.114 120.570 0.207 0.000 2.208 249 I HA -0.281 4.072 4.170 0.305 0.000 0.245 249 I C 2.245 178.414 176.117 0.087 0.000 1.097 249 I CA 1.291 62.695 61.300 0.173 0.000 1.363 249 I CB -0.199 37.923 38.000 0.202 0.000 1.051 249 I HN -0.013 nan 8.210 nan 0.000 0.413 250 V N 0.487 120.425 119.914 0.040 0.000 2.346 250 V HA -0.210 4.093 4.120 0.305 0.000 0.244 250 V C 2.652 178.708 176.094 -0.063 0.000 1.037 250 V CA 2.261 64.565 62.300 0.006 0.000 1.029 250 V CB -1.052 30.773 31.823 0.004 0.000 0.663 250 V HN 0.606 nan 8.190 nan 0.000 0.454 251 T N -1.400 113.038 114.554 -0.194 0.000 2.915 251 T HA -0.152 4.381 4.350 0.305 0.000 0.269 251 T C 1.334 175.989 174.700 -0.074 0.000 1.071 251 T CA 1.448 63.420 62.100 -0.213 0.000 1.132 251 T CB -0.309 68.284 68.868 -0.458 0.000 0.878 251 T HN 0.587 nan 8.240 nan 0.000 0.479 252 E N 1.215 121.402 120.200 -0.023 0.000 2.444 252 E HA 0.165 4.698 4.350 0.305 0.000 0.191 252 E C -0.131 176.491 176.600 0.036 0.000 1.041 252 E CA -0.398 56.017 56.400 0.025 0.000 0.883 252 E CB 0.036 29.772 29.700 0.059 0.000 1.024 252 E HN 0.364 nan 8.360 nan 0.000 0.470 253 N N 0.481 119.200 118.700 0.031 0.000 2.735 253 N HA -0.227 4.696 4.740 0.305 0.000 0.248 253 N C 0.458 176.006 175.510 0.062 0.000 1.083 253 N CA 0.721 53.799 53.050 0.047 0.000 0.703 253 N CB -1.467 37.043 38.487 0.039 0.000 1.005 253 N HN 0.375 nan 8.380 nan 0.000 0.550 254 I N -1.157 119.456 120.570 0.071 0.000 2.852 254 I HA 0.104 4.458 4.170 0.305 0.000 0.264 254 I C 1.575 177.740 176.117 0.079 0.000 1.179 254 I CA 1.012 62.356 61.300 0.074 0.000 1.480 254 I CB 0.203 38.256 38.000 0.089 0.000 1.111 254 I HN 0.362 nan 8.210 nan 0.000 0.441 255 G N -0.451 108.408 108.800 0.098 0.000 2.427 255 G HA2 0.365 4.508 3.960 0.305 0.000 0.306 255 G HA3 0.365 4.508 3.960 0.305 0.000 0.306 255 G C -1.918 173.080 174.900 0.164 0.000 1.280 255 G CA -0.472 44.693 45.100 0.109 0.000 0.837 255 G HN 0.059 nan 8.290 nan 0.000 0.482 256 Y N -1.752 118.588 120.300 0.067 0.000 2.665 256 Y HA 0.878 5.613 4.550 0.309 0.000 0.336 256 Y C -0.460 175.455 175.900 0.025 0.000 1.085 256 Y CA -1.889 56.239 58.100 0.047 0.000 1.096 256 Y CB 1.565 40.057 38.460 0.053 0.000 1.301 256 Y HN 0.408 nan 8.280 nan 0.000 0.493 257 M N 2.294 121.989 119.600 0.159 0.000 2.088 257 M HA 0.414 5.077 4.480 0.305 0.000 0.346 257 M C 0.689 177.026 176.300 0.062 0.000 1.111 257 M CA -0.538 54.748 55.300 -0.023 0.000 1.017 257 M CB 0.893 33.475 32.600 -0.029 0.000 1.568 257 M HN 1.090 nan 8.290 nan 0.000 0.445 258 A N 3.139 125.878 122.820 -0.134 0.000 1.930 258 A HA 0.396 4.900 4.320 0.305 0.000 0.217 258 A C 1.022 178.553 177.584 -0.087 0.000 1.175 258 A CA 1.442 53.487 52.037 0.014 0.000 0.627 258 A CB -0.127 18.795 19.000 -0.130 0.000 0.815 258 A HN 0.878 nan 8.150 nan 0.000 0.443 259 G N -2.299 106.329 108.800 -0.286 0.000 2.519 259 G HA2 0.477 4.621 3.960 0.305 0.000 0.292 259 G HA3 0.477 4.621 3.960 0.305 0.000 0.292 259 G C -1.215 173.453 174.900 -0.387 0.000 1.507 259 G CA -0.845 44.072 45.100 -0.303 0.000 0.806 259 G HN 0.239 nan 8.290 nan 0.000 0.523 260 L N 0.696 121.694 121.223 -0.374 0.000 2.360 260 L HA 0.406 4.929 4.340 0.305 0.000 0.271 260 L C 2.185 178.801 176.870 -0.423 0.000 1.057 260 L CA -0.385 54.200 54.840 -0.424 0.000 0.803 260 L CB 1.874 43.644 42.059 -0.483 0.000 1.207 260 L HN 0.878 nan 8.230 nan 0.000 0.445 261 T N -2.200 112.078 114.554 -0.461 0.000 2.929 261 T HA -0.140 4.393 4.350 0.305 0.000 0.271 261 T C 1.589 176.008 174.700 -0.469 0.000 1.085 261 T CA 0.883 62.604 62.100 -0.631 0.000 1.125 261 T CB -0.119 68.109 68.868 -1.067 0.000 0.874 261 T HN 0.677 nan 8.240 nan 0.000 0.494 262 A N 1.337 123.953 122.820 -0.340 0.000 2.070 262 A HA -0.080 4.424 4.320 0.305 0.000 0.220 262 A C 2.370 179.770 177.584 -0.306 0.000 1.159 262 A CA 1.347 53.195 52.037 -0.314 0.000 0.656 262 A CB -0.556 18.256 19.000 -0.314 0.000 0.800 262 A HN 0.666 nan 8.150 nan 0.000 0.453 263 Q N -0.971 118.656 119.800 -0.288 0.000 2.259 263 Q HA 0.179 4.702 4.340 0.305 0.000 0.201 263 Q C 1.899 177.790 176.000 -0.182 0.000 0.938 263 Q CA 0.685 56.355 55.803 -0.223 0.000 0.872 263 Q CB -0.075 28.522 28.738 -0.235 0.000 0.971 263 Q HN 0.691 nan 8.270 nan 0.000 0.494 264 I N -0.708 119.703 120.570 -0.264 0.000 2.226 264 I HA -0.169 4.184 4.170 0.305 0.000 0.245 264 I C 0.585 176.773 176.117 0.117 0.000 1.100 264 I CA 0.860 62.089 61.300 -0.118 0.000 1.374 264 I CB 0.147 38.052 38.000 -0.158 0.000 1.057 264 I HN 0.294 nan 8.210 nan 0.000 0.413 265 W N 2.522 123.591 121.300 -0.385 0.000 2.527 265 W HA 0.378 5.230 4.660 0.321 0.000 0.293 265 W C -3.076 173.180 176.519 -0.437 0.000 1.036 265 W CA -3.287 53.731 57.345 -0.545 0.000 1.233 265 W CB 0.314 29.254 29.460 -0.868 0.000 1.116 265 W HN -0.258 nan 8.180 nan 0.000 0.335 266 P HA -0.068 nan 4.420 nan 0.000 0.261 266 P C -0.656 176.335 177.300 -0.514 0.000 1.183 266 P CA 1.247 64.056 63.100 -0.485 0.000 0.761 266 P CB 0.015 31.426 31.700 -0.482 0.000 0.785 267 Y N 0.181 120.266 120.300 -0.358 0.000 3.825 267 Y HA -0.277 4.453 4.550 0.299 0.000 0.221 267 Y C 1.401 176.829 175.900 -0.788 0.000 1.195 267 Y CA 0.359 58.168 58.100 -0.484 0.000 1.699 267 Y CB -3.226 35.044 38.460 -0.317 0.000 1.531 267 Y HN 0.563 nan 8.280 nan 0.000 0.640 268 H N 1.128 119.613 119.070 -0.975 0.000 2.771 268 H HA 0.312 5.022 4.556 0.256 0.000 0.364 268 H C -2.505 172.197 175.328 -1.044 0.000 1.133 268 H CA -1.651 53.383 56.048 -1.690 0.000 1.423 268 H CB 0.995 29.686 29.762 -1.786 0.000 1.425 268 H HN 0.128 nan 8.280 nan 0.000 0.606 269 P HA 0.099 nan 4.420 nan 0.000 0.271 269 P C -0.009 177.416 177.300 0.209 0.000 1.218 269 P CA 0.136 63.029 63.100 -0.346 0.000 0.780 269 P CB 1.974 33.572 31.700 -0.169 0.000 0.901 270 E N 0.977 121.317 120.200 0.234 0.000 3.859 270 E HA 0.139 4.673 4.350 0.305 0.000 0.231 270 E C -0.507 176.361 176.600 0.447 0.000 1.100 270 E CA -0.352 56.319 56.400 0.453 0.000 0.872 270 E CB 0.283 30.081 29.700 0.164 0.000 2.962 270 E HN 0.322 nan 8.360 nan 0.000 0.546 271 E N -0.411 119.940 120.200 0.252 0.000 2.313 271 E HA 0.319 4.852 4.350 0.305 0.000 0.272 271 E C -1.616 175.130 176.600 0.243 0.000 1.038 271 E CA -0.013 56.567 56.400 0.300 0.000 0.863 271 E CB 0.728 30.581 29.700 0.255 0.000 1.060 271 E HN 0.166 nan 8.360 nan 0.000 0.402 272 Y N 1.216 121.646 120.300 0.217 0.000 2.576 272 Y HA 0.400 5.093 4.550 0.239 0.000 0.346 272 Y C -0.885 175.198 175.900 0.304 0.000 1.018 272 Y CA -1.152 57.093 58.100 0.241 0.000 1.050 272 Y CB 1.249 39.843 38.460 0.223 0.000 1.280 272 Y HN 0.391 nan 8.280 nan 0.000 0.474 273 L N 2.462 123.957 121.223 0.454 0.000 2.276 273 L HA 0.883 5.406 4.340 0.305 0.000 0.286 273 L C -0.713 176.427 176.870 0.450 0.000 1.061 273 L CA -0.232 54.850 54.840 0.403 0.000 0.807 273 L CB 0.277 42.527 42.059 0.318 0.000 1.177 273 L HN 0.649 nan 8.230 nan 0.000 0.429 274 A N 6.215 129.350 122.820 0.526 0.000 2.486 274 A HA 0.833 5.337 4.320 0.305 0.000 0.300 274 A C -1.174 176.616 177.584 0.344 0.000 1.048 274 A CA -0.492 51.765 52.037 0.367 0.000 0.696 274 A CB 1.003 20.107 19.000 0.174 0.000 1.278 274 A HN 0.680 nan 8.150 nan 0.000 0.405 275 I N 1.062 121.757 120.570 0.210 0.000 2.828 275 I HA 0.424 4.777 4.170 0.305 0.000 0.302 275 I C 0.257 176.418 176.117 0.074 0.000 1.101 275 I CA -0.923 60.459 61.300 0.138 0.000 1.031 275 I CB 2.194 40.257 38.000 0.106 0.000 1.231 275 I HN 0.741 nan 8.210 nan 0.000 0.427 276 R N 2.255 122.779 120.500 0.039 0.000 2.583 276 R HA 0.064 4.587 4.340 0.305 0.000 0.274 276 R C 1.059 177.334 176.300 -0.042 0.000 0.998 276 R CA 0.328 56.418 56.100 -0.018 0.000 1.081 276 R CB 0.453 30.780 30.300 0.045 0.000 0.940 276 R HN 0.843 nan 8.270 nan 0.000 0.413 277 A N 3.208 125.839 122.820 -0.315 0.000 1.933 277 A HA -0.216 4.287 4.320 0.305 0.000 0.218 277 A C 1.546 179.061 177.584 -0.114 0.000 1.175 277 A CA 1.799 53.480 52.037 -0.593 0.000 0.628 277 A CB -0.342 18.096 19.000 -0.936 0.000 0.814 277 A HN 0.906 nan 8.150 nan 0.000 0.444 278 D N -1.705 118.676 120.400 -0.031 0.000 2.144 278 D HA -0.224 4.599 4.640 0.305 0.000 0.200 278 D C 1.712 178.077 176.300 0.109 0.000 0.978 278 D CA 1.155 55.179 54.000 0.039 0.000 0.833 278 D CB -0.803 40.016 40.800 0.032 0.000 0.961 278 D HN 0.679 nan 8.370 nan 0.000 0.470 279 W N 1.148 122.450 121.300 0.004 0.000 2.379 279 W HA -0.076 4.772 4.660 0.312 0.000 0.307 279 W C 2.235 178.796 176.519 0.071 0.000 1.200 279 W CA 1.522 58.888 57.345 0.036 0.000 1.297 279 W CB -0.123 29.361 29.460 0.040 0.000 1.140 279 W HN -0.165 nan 8.180 nan 0.000 0.507 280 V N 0.883 121.083 119.914 0.477 0.000 2.343 280 V HA -0.315 3.988 4.120 0.305 0.000 0.247 280 V C 1.926 178.143 176.094 0.205 0.000 1.051 280 V CA 2.337 64.889 62.300 0.420 0.000 1.036 280 V CB -0.958 31.223 31.823 0.596 0.000 0.654 280 V HN 0.075 nan 8.190 nan 0.000 0.451 281 D N -0.138 120.389 120.400 0.212 0.000 2.144 281 D HA -0.187 4.636 4.640 0.305 0.000 0.199 281 D C 2.162 178.466 176.300 0.006 0.000 0.984 281 D CA 1.402 55.479 54.000 0.129 0.000 0.834 281 D CB -0.169 40.708 40.800 0.127 0.000 0.955 281 D HN 0.437 nan 8.370 nan 0.000 0.465 282 K N 0.050 120.407 120.400 -0.072 0.000 2.167 282 K HA -0.008 4.495 4.320 0.305 0.000 0.203 282 K C 0.048 176.498 176.600 -0.250 0.000 1.052 282 K CA 0.696 56.888 56.287 -0.159 0.000 0.956 282 K CB 0.353 32.728 32.500 -0.208 0.000 0.735 282 K HN -0.027 nan 8.250 nan 0.000 0.451 283 N N 1.536 120.012 118.700 -0.374 0.000 2.886 283 N HA 0.117 5.040 4.740 0.305 0.000 0.285 283 N C -2.359 173.037 175.510 -0.190 0.000 1.706 283 N CA -1.116 51.675 53.050 -0.430 0.000 0.904 283 N CB 1.629 39.503 38.487 -1.020 0.000 1.224 283 N HN 0.180 nan 8.380 nan 0.000 0.488 284 P HA -0.138 nan 4.420 nan 0.000 0.217 284 P C 1.060 178.375 177.300 0.024 0.000 1.150 284 P CA 1.199 64.304 63.100 0.009 0.000 0.832 284 P CB 0.662 32.365 31.700 0.005 0.000 0.787 285 K N 0.074 120.474 120.400 -0.001 0.000 2.057 285 K HA -0.018 4.485 4.320 0.305 0.000 0.206 285 K C 2.441 179.073 176.600 0.054 0.000 1.050 285 K CA 1.386 57.684 56.287 0.019 0.000 0.935 285 K CB -0.627 31.878 32.500 0.007 0.000 0.715 285 K HN 0.015 nan 8.250 nan 0.000 0.439 286 A N 1.110 123.961 122.820 0.051 0.000 1.933 286 A HA -0.155 4.348 4.320 0.305 0.000 0.218 286 A C 2.211 179.945 177.584 0.251 0.000 1.175 286 A CA 1.981 54.105 52.037 0.145 0.000 0.628 286 A CB -0.962 18.118 19.000 0.133 0.000 0.814 286 A HN 0.246 nan 8.150 nan 0.000 0.444 287 T N 0.073 114.793 114.554 0.276 0.000 2.708 287 T HA -0.144 4.389 4.350 0.305 0.000 0.266 287 T C 1.913 176.720 174.700 0.178 0.000 1.037 287 T CA 1.772 64.064 62.100 0.319 0.000 1.146 287 T CB -0.205 68.849 68.868 0.311 0.000 0.865 287 T HN 0.547 nan 8.240 nan 0.000 0.435 288 K N 0.950 121.413 120.400 0.105 0.000 2.148 288 K HA 0.081 4.584 4.320 0.305 0.000 0.204 288 K C 2.630 179.219 176.600 -0.019 0.000 1.050 288 K CA 0.973 57.278 56.287 0.030 0.000 0.942 288 K CB -0.217 32.282 32.500 -0.000 0.000 0.724 288 K HN 0.281 nan 8.250 nan 0.000 0.446 289 A N 1.478 124.320 122.820 0.037 0.000 1.902 289 A HA -0.125 4.378 4.320 0.305 0.000 0.217 289 A C 2.101 179.741 177.584 0.094 0.000 1.181 289 A CA 1.173 53.234 52.037 0.039 0.000 0.623 289 A CB -0.586 18.507 19.000 0.155 0.000 0.818 289 A HN 0.143 nan 8.150 nan 0.000 0.443 290 L N -0.725 120.598 121.223 0.167 0.000 2.046 290 L HA -0.184 4.339 4.340 0.305 0.000 0.208 290 L C 2.589 179.619 176.870 0.267 0.000 1.077 290 L CA 1.042 56.044 54.840 0.269 0.000 0.747 290 L CB -0.545 41.605 42.059 0.152 0.000 0.896 290 L HN 0.371 nan 8.230 nan 0.000 0.432 291 L N -0.309 120.991 121.223 0.128 0.000 2.046 291 L HA -0.246 4.277 4.340 0.305 0.000 0.208 291 L C 2.667 179.505 176.870 -0.052 0.000 1.077 291 L CA 1.502 56.381 54.840 0.065 0.000 0.747 291 L CB -0.386 41.681 42.059 0.013 0.000 0.896 291 L HN 0.223 nan 8.230 nan 0.000 0.432 292 K N -0.358 119.919 120.400 -0.205 0.000 2.057 292 K HA -0.114 4.389 4.320 0.305 0.000 0.207 292 K C 2.119 178.588 176.600 -0.217 0.000 1.049 292 K CA 1.256 57.303 56.287 -0.401 0.000 0.931 292 K CB -0.511 31.300 32.500 -1.149 0.000 0.714 292 K HN 0.395 nan 8.250 nan 0.000 0.440 293 G N 1.758 110.540 108.800 -0.030 0.000 2.418 293 G HA2 -0.211 3.932 3.960 0.305 0.000 0.217 293 G HA3 -0.211 3.932 3.960 0.305 0.000 0.217 293 G C 1.457 176.260 174.900 -0.161 0.000 1.158 293 G CA 0.502 45.673 45.100 0.119 0.000 0.771 293 G HN 0.052 nan 8.290 nan 0.000 0.545 294 I N 0.802 121.328 120.570 -0.074 0.000 2.179 294 I HA -0.115 4.238 4.170 0.305 0.000 0.242 294 I C 2.907 178.948 176.117 -0.126 0.000 1.088 294 I CA 1.140 62.391 61.300 -0.082 0.000 1.357 294 I CB -0.897 37.173 38.000 0.118 0.000 1.051 294 I HN 0.248 nan 8.210 nan 0.000 0.409 295 M N -0.018 119.516 119.600 -0.111 0.000 2.080 295 M HA -0.233 4.430 4.480 0.305 0.000 0.260 295 M C 2.145 178.049 176.300 -0.660 0.000 1.068 295 M CA 1.807 56.953 55.300 -0.257 0.000 1.109 295 M CB -0.497 31.976 32.600 -0.213 0.000 1.342 295 M HN 0.200 nan 8.290 nan 0.000 0.405 296 E N 0.205 120.064 120.200 -0.568 0.000 2.106 296 E HA -0.154 4.379 4.350 0.305 0.000 0.192 296 E C 2.116 178.032 176.600 -1.140 0.000 0.984 296 E CA 1.198 57.107 56.400 -0.818 0.000 0.806 296 E CB -0.114 29.209 29.700 -0.628 0.000 0.750 296 E HN 0.515 nan 8.360 nan 0.000 0.458 297 A N 1.247 123.447 122.820 -1.033 0.000 1.902 297 A HA -0.251 4.252 4.320 0.305 0.000 0.217 297 A C 2.035 179.425 177.584 -0.324 0.000 1.181 297 A CA 1.370 52.978 52.037 -0.715 0.000 0.623 297 A CB -0.410 18.351 19.000 -0.398 0.000 0.818 297 A HN 0.187 nan 8.150 nan 0.000 0.443 298 Q N -0.708 118.934 119.800 -0.264 0.000 2.084 298 Q HA -0.231 4.293 4.340 0.305 0.000 0.202 298 Q C 2.324 178.268 176.000 -0.093 0.000 0.978 298 Q CA 1.732 57.516 55.803 -0.033 0.000 0.844 298 Q CB -0.224 28.649 28.738 0.224 0.000 0.898 298 Q HN 0.778 nan 8.270 nan 0.000 0.426 299 Q N -0.488 119.013 119.800 -0.499 0.000 2.084 299 Q HA -0.213 4.311 4.340 0.305 0.000 0.202 299 Q C 1.687 177.567 176.000 -0.201 0.000 0.978 299 Q CA 1.476 56.929 55.803 -0.584 0.000 0.844 299 Q CB -0.249 27.899 28.738 -0.984 0.000 0.898 299 Q HN 0.437 nan 8.270 nan 0.000 0.426 300 W N 1.086 122.162 121.300 -0.373 0.000 2.355 300 W HA -0.134 4.706 4.660 0.300 0.000 0.309 300 W C 1.661 178.113 176.519 -0.111 0.000 1.206 300 W CA 1.271 58.497 57.345 -0.198 0.000 1.284 300 W CB -0.137 29.231 29.460 -0.153 0.000 1.145 300 W HN 0.031 nan 8.180 nan 0.000 0.502 301 I N 0.307 120.914 120.570 0.062 0.000 2.286 301 I HA -0.289 4.064 4.170 0.305 0.000 0.248 301 I C 1.524 177.652 176.117 0.019 0.000 1.115 301 I CA 1.601 62.870 61.300 -0.052 0.000 1.392 301 I CB -0.551 37.332 38.000 -0.195 0.000 1.065 301 I HN -0.155 nan 8.210 nan 0.000 0.418 302 D N 0.309 120.777 120.400 0.113 0.000 2.363 302 D HA -0.074 4.749 4.640 0.305 0.000 0.220 302 D C 0.586 176.987 176.300 0.167 0.000 0.994 302 D CA 0.635 54.792 54.000 0.262 0.000 0.890 302 D CB -0.310 40.685 40.800 0.325 0.000 0.906 302 D HN 0.177 nan 8.370 nan 0.000 0.530 303 D N -0.001 120.372 120.400 -0.044 0.000 2.325 303 D HA 0.054 4.877 4.640 0.305 0.000 0.251 303 D C -1.701 174.503 176.300 -0.159 0.000 1.196 303 D CA -2.093 51.824 54.000 -0.138 0.000 0.866 303 D CB 1.799 42.453 40.800 -0.243 0.000 1.101 303 D HN -0.103 nan 8.370 nan 0.000 0.476 304 P HA -0.189 nan 4.420 nan 0.000 0.217 304 P C 1.177 178.390 177.300 -0.145 0.000 1.151 304 P CA 1.159 64.193 63.100 -0.110 0.000 0.849 304 P CB 0.324 31.885 31.700 -0.231 0.000 0.787 305 K N -0.896 119.390 120.400 -0.191 0.000 2.211 305 K HA -0.066 4.437 4.320 0.305 0.000 0.204 305 K C 1.281 177.715 176.600 -0.276 0.000 1.047 305 K CA 1.057 57.227 56.287 -0.194 0.000 0.935 305 K CB -0.749 31.647 32.500 -0.173 0.000 0.728 305 K HN 0.270 nan 8.250 nan 0.000 0.452 306 N N 0.399 118.828 118.700 -0.450 0.000 2.353 306 N HA 0.018 4.941 4.740 0.305 0.000 0.185 306 N C 1.476 176.659 175.510 -0.545 0.000 1.098 306 N CA 0.165 52.774 53.050 -0.735 0.000 0.872 306 N CB 0.171 37.649 38.487 -1.681 0.000 0.970 306 N HN 0.186 nan 8.380 nan 0.000 0.467 307 R N 0.767 121.070 120.500 -0.329 0.000 2.120 307 R HA -0.038 4.485 4.340 0.305 0.000 0.234 307 R C -0.678 175.453 176.300 -0.281 0.000 1.123 307 R CA 0.937 56.874 56.100 -0.270 0.000 0.975 307 R CB -0.919 29.345 30.300 -0.060 0.000 0.866 307 R HN 0.202 nan 8.270 nan 0.000 0.446 308 P HA -0.173 nan 4.420 nan 0.000 0.216 308 P C 0.974 178.172 177.300 -0.169 0.000 1.153 308 P CA 1.165 64.168 63.100 -0.162 0.000 0.848 308 P CB 0.048 31.682 31.700 -0.110 0.000 0.787 309 E N -0.382 119.733 120.200 -0.142 0.000 2.106 309 E HA -0.125 4.408 4.350 0.305 0.000 0.192 309 E C 1.779 178.324 176.600 -0.091 0.000 0.984 309 E CA 0.867 57.230 56.400 -0.061 0.000 0.806 309 E CB -0.323 29.428 29.700 0.085 0.000 0.750 309 E HN -0.085 nan 8.360 nan 0.000 0.458 310 V N 0.552 120.366 119.914 -0.168 0.000 2.287 310 V HA -0.270 4.033 4.120 0.305 0.000 0.248 310 V C 2.416 178.257 176.094 -0.422 0.000 1.053 310 V CA 1.561 63.709 62.300 -0.254 0.000 1.027 310 V CB -0.384 31.194 31.823 -0.407 0.000 0.646 310 V HN 0.222 nan 8.190 nan 0.000 0.447 311 V N -0.569 119.036 119.914 -0.515 0.000 2.295 311 V HA -0.327 3.976 4.120 0.305 0.000 0.246 311 V C 2.474 178.407 176.094 -0.268 0.000 1.049 311 V CA 2.327 64.359 62.300 -0.447 0.000 1.024 311 V CB -0.659 30.947 31.823 -0.362 0.000 0.648 311 V HN 0.540 nan 8.190 nan 0.000 0.447 312 Q N -0.064 119.614 119.800 -0.203 0.000 2.096 312 Q HA -0.162 4.361 4.340 0.305 0.000 0.204 312 Q C 1.954 177.866 176.000 -0.146 0.000 0.982 312 Q CA 2.029 57.749 55.803 -0.138 0.000 0.850 312 Q CB -0.365 28.314 28.738 -0.098 0.000 0.901 312 Q HN 0.664 nan 8.270 nan 0.000 0.422 313 I N -0.380 120.082 120.570 -0.179 0.000 2.163 313 I HA -0.230 4.123 4.170 0.305 0.000 0.240 313 I C 2.141 178.076 176.117 -0.304 0.000 1.081 313 I CA 1.290 62.471 61.300 -0.197 0.000 1.353 313 I CB -0.516 37.352 38.000 -0.220 0.000 1.054 313 I HN 0.223 nan 8.210 nan 0.000 0.407 314 V N -2.626 116.999 119.914 -0.481 0.000 2.626 314 V HA -0.134 4.169 4.120 0.305 0.000 0.252 314 V C 2.098 177.746 176.094 -0.743 0.000 1.067 314 V CA 1.842 63.642 62.300 -0.834 0.000 1.081 314 V CB -0.614 30.557 31.823 -1.087 0.000 0.686 314 V HN 0.282 nan 8.190 nan 0.000 0.468 315 S N 0.857 116.352 115.700 -0.343 0.000 2.527 315 S HA 0.270 4.923 4.470 0.305 0.000 0.222 315 S C 1.400 175.999 174.600 -0.002 0.000 0.985 315 S CA 0.450 58.595 58.200 -0.093 0.000 0.921 315 S CB -0.448 62.722 63.200 -0.050 0.000 0.772 315 S HN 0.925 nan 8.310 nan 0.000 0.529 316 G N 1.165 109.958 108.800 -0.011 0.000 2.647 316 G HA2 0.048 4.191 3.960 0.305 0.000 0.234 316 G HA3 0.048 4.191 3.960 0.305 0.000 0.234 316 G C 0.639 175.581 174.900 0.070 0.000 1.252 316 G CA -0.429 44.695 45.100 0.041 0.000 0.846 316 G HN 0.308 nan 8.290 nan 0.000 0.589 317 R N 0.505 121.025 120.500 0.034 0.000 2.139 317 R HA -0.120 4.403 4.340 0.305 0.000 0.243 317 R C 1.385 177.681 176.300 -0.005 0.000 1.145 317 R CA 1.599 57.712 56.100 0.022 0.000 0.976 317 R CB -0.077 30.224 30.300 0.002 0.000 0.866 317 R HN 0.543 nan 8.270 nan 0.000 0.449 318 N N -0.740 117.920 118.700 -0.068 0.000 2.461 318 N HA -0.011 4.912 4.740 0.305 0.000 0.188 318 N C -0.205 175.049 175.510 -0.428 0.000 1.134 318 N CA 0.628 53.540 53.050 -0.231 0.000 0.878 318 N CB 0.309 38.608 38.487 -0.314 0.000 0.972 318 N HN 0.309 nan 8.380 nan 0.000 0.456 319 Y N -1.401 118.950 120.300 0.086 0.000 2.420 319 Y HA 0.282 5.015 4.550 0.305 0.000 0.099 319 Y C 1.595 177.716 175.900 0.369 0.000 1.023 319 Y CA -0.695 57.513 58.100 0.181 0.000 1.758 319 Y CB -0.137 38.270 38.460 -0.088 0.000 1.102 319 Y HN -0.232 nan 8.280 nan 0.000 0.246 320 F N 0.687 120.809 119.950 0.288 0.000 2.171 320 F HA -0.168 4.543 4.527 0.308 0.000 0.300 320 F C 0.860 176.711 175.800 0.084 0.000 1.090 320 F CA 1.468 59.568 58.000 0.167 0.000 1.293 320 F CB -0.160 38.904 39.000 0.107 0.000 1.013 320 F HN 0.438 nan 8.300 nan 0.000 0.486 321 N N 0.661 119.515 118.700 0.256 0.000 2.746 321 N HA -0.179 4.744 4.740 0.305 0.000 0.250 321 N C -1.093 174.479 175.510 0.103 0.000 1.055 321 N CA 0.031 53.160 53.050 0.131 0.000 0.699 321 N CB -0.763 37.782 38.487 0.097 0.000 0.919 321 N HN 0.164 nan 8.380 nan 0.000 0.548 322 V N -2.539 117.440 119.914 0.108 0.000 3.130 322 V HA 0.806 5.109 4.120 0.305 0.000 0.310 322 V C -2.649 173.468 176.094 0.039 0.000 1.158 322 V CA -1.909 60.429 62.300 0.063 0.000 1.029 322 V CB 1.884 33.743 31.823 0.061 0.000 1.057 322 V HN -0.082 nan 8.190 nan 0.000 0.436 323 P HA 0.215 nan 4.420 nan 0.000 0.271 323 P C 1.184 178.470 177.300 -0.022 0.000 1.220 323 P CA 0.519 63.620 63.100 0.002 0.000 0.768 323 P CB 0.836 32.542 31.700 0.009 0.000 0.848 324 T N -1.018 113.515 114.554 -0.035 0.000 2.849 324 T HA -0.182 4.351 4.350 0.305 0.000 0.270 324 T C 1.510 176.148 174.700 -0.103 0.000 1.066 324 T CA 1.875 63.938 62.100 -0.061 0.000 1.130 324 T CB -1.443 67.384 68.868 -0.068 0.000 0.864 324 T HN 0.264 nan 8.240 nan 0.000 0.481 325 T N 3.132 117.623 114.554 -0.106 0.000 2.778 325 T HA -0.036 4.498 4.350 0.305 0.000 0.269 325 T C 1.790 176.218 174.700 -0.453 0.000 1.050 325 T CA 1.544 63.538 62.100 -0.176 0.000 1.137 325 T CB -0.677 68.149 68.868 -0.070 0.000 0.860 325 T HN 0.824 nan 8.240 nan 0.000 0.468 326 I N -1.881 118.457 120.570 -0.387 0.000 3.444 326 I HA 0.196 4.549 4.170 0.305 0.000 0.287 326 I C 1.509 177.367 176.117 -0.433 0.000 1.302 326 I CA 1.087 62.013 61.300 -0.624 0.000 1.368 326 I CB -0.253 37.684 38.000 -0.105 0.000 1.048 326 I HN 0.170 nan 8.210 nan 0.000 0.487 327 L N 0.017 121.104 121.223 -0.227 0.000 2.749 327 L HA 0.236 4.759 4.340 0.305 0.000 0.242 327 L C 2.190 179.095 176.870 0.058 0.000 1.103 327 L CA 0.164 55.009 54.840 0.008 0.000 0.906 327 L CB 0.072 42.230 42.059 0.164 0.000 1.228 327 L HN 0.106 nan 8.230 nan 0.000 0.517 328 E N 0.302 120.450 120.200 -0.086 0.000 2.058 328 E HA -0.191 4.342 4.350 0.305 0.000 0.194 328 E C 2.134 178.722 176.600 -0.020 0.000 0.997 328 E CA 1.728 58.105 56.400 -0.039 0.000 0.801 328 E CB 0.030 29.680 29.700 -0.084 0.000 0.746 328 E HN 0.306 nan 8.360 nan 0.000 0.450 329 S N 0.807 116.438 115.700 -0.115 0.000 2.351 329 S HA -0.111 4.543 4.470 0.305 0.000 0.220 329 S C -0.821 173.657 174.600 -0.204 0.000 1.035 329 S CA 1.453 59.591 58.200 -0.105 0.000 1.031 329 S CB -1.089 62.085 63.200 -0.044 0.000 0.928 329 S HN 0.152 nan 8.310 nan 0.000 0.433 330 P HA -0.043 nan 4.420 nan 0.000 0.218 330 P C 0.786 177.886 177.300 -0.333 0.000 1.148 330 P CA 0.907 63.681 63.100 -0.542 0.000 0.822 330 P CB -0.109 31.366 31.700 -0.375 0.000 0.784 331 F N -0.424 119.452 119.950 -0.123 0.000 2.771 331 F HA 0.004 4.718 4.527 0.312 0.000 0.299 331 F C 1.610 177.398 175.800 -0.022 0.000 1.177 331 F CA 1.203 59.171 58.000 -0.052 0.000 1.450 331 F CB -0.332 38.658 39.000 -0.018 0.000 1.114 331 F HN -0.120 nan 8.300 nan 0.000 0.587 332 K N -0.965 119.478 120.400 0.072 0.000 2.402 332 K HA 0.293 4.796 4.320 0.305 0.000 0.204 332 K C 1.194 177.833 176.600 0.065 0.000 1.056 332 K CA 0.469 56.840 56.287 0.139 0.000 1.069 332 K CB 0.824 33.383 32.500 0.098 0.000 0.888 332 K HN 0.101 nan 8.250 nan 0.000 0.546 333 G N 2.413 111.160 108.800 -0.089 0.000 2.176 333 G HA2 -0.291 3.852 3.960 0.305 0.000 0.252 333 G HA3 -0.291 3.852 3.960 0.305 0.000 0.252 333 G C -0.431 174.461 174.900 -0.014 0.000 1.024 333 G CA 0.061 45.139 45.100 -0.036 0.000 0.755 333 G HN 0.336 nan 8.290 nan 0.000 0.507 334 Q N -0.662 119.018 119.800 -0.201 0.000 2.325 334 Q HA 0.649 5.173 4.340 0.305 0.000 0.262 334 Q C -1.061 174.757 176.000 -0.304 0.000 0.968 334 Q CA -0.504 55.228 55.803 -0.119 0.000 0.877 334 Q CB 1.316 30.025 28.738 -0.048 0.000 1.253 334 Q HN 0.437 nan 8.270 nan 0.000 0.448 335 Y N 0.222 120.549 120.300 0.046 0.000 2.421 335 Y HA 0.270 5.001 4.550 0.303 0.000 0.339 335 Y C -0.037 175.889 175.900 0.043 0.000 0.996 335 Y CA -0.843 57.287 58.100 0.050 0.000 1.046 335 Y CB 2.321 40.790 38.460 0.014 0.000 1.226 335 Y HN 0.385 nan 8.280 nan 0.000 0.445 336 T N 4.965 119.632 114.554 0.188 0.000 2.749 336 T HA 0.160 4.693 4.350 0.305 0.000 0.295 336 T C 0.967 175.743 174.700 0.127 0.000 0.936 336 T CA -0.454 61.716 62.100 0.116 0.000 1.060 336 T CB 0.529 69.433 68.868 0.059 0.000 0.904 336 T HN 0.568 nan 8.240 nan 0.000 0.500 337 M N 2.007 121.671 119.600 0.107 0.000 2.466 337 M HA 0.228 4.891 4.480 0.305 0.000 0.265 337 M C 1.519 177.900 176.300 0.135 0.000 1.122 337 M CA 0.633 55.997 55.300 0.107 0.000 1.157 337 M CB -1.421 31.222 32.600 0.072 0.000 1.352 337 M HN 0.907 nan 8.290 nan 0.000 0.464 338 G N 1.127 109.974 108.800 0.079 0.000 2.741 338 G HA2 -0.224 3.919 3.960 0.305 0.000 0.222 338 G HA3 -0.224 3.919 3.960 0.305 0.000 0.222 338 G C -0.036 174.813 174.900 -0.085 0.000 1.364 338 G CA 0.004 45.129 45.100 0.041 0.000 0.866 338 G HN 0.459 nan 8.290 nan 0.000 0.555 339 D N -1.195 119.056 120.400 -0.248 0.000 2.751 339 D HA 0.184 5.008 4.640 0.305 0.000 0.233 339 D C 1.880 178.061 176.300 -0.199 0.000 1.149 339 D CA 3.328 57.074 54.000 -0.423 0.000 0.682 339 D CB -1.221 39.025 40.800 -0.924 0.000 1.068 339 D HN 2.610 nan 8.370 nan 0.000 0.429 340 G N -1.209 107.527 108.800 -0.107 0.000 2.175 340 G HA2 -0.353 3.791 3.960 0.305 0.000 0.265 340 G HA3 -0.353 3.791 3.960 0.305 0.000 0.265 340 G C 0.154 175.033 174.900 -0.035 0.000 0.979 340 G CA 0.757 45.823 45.100 -0.058 0.000 0.663 340 G HN 0.545 nan 8.290 nan 0.000 0.533 341 Q N 0.618 120.399 119.800 -0.032 0.000 2.227 341 Q HA 0.487 5.010 4.340 0.305 0.000 0.245 341 Q C -1.847 174.160 176.000 0.011 0.000 0.926 341 Q CA -1.772 54.029 55.803 -0.004 0.000 0.895 341 Q CB 0.907 29.649 28.738 0.007 0.000 1.230 341 Q HN 0.390 nan 8.270 nan 0.000 0.450 342 P HA 0.142 nan 4.420 nan 0.000 0.269 342 P C -0.895 176.427 177.300 0.037 0.000 1.209 342 P CA -0.131 62.984 63.100 0.025 0.000 0.776 342 P CB 0.586 32.300 31.700 0.024 0.000 0.876 343 A N 3.326 126.174 122.820 0.046 0.000 2.366 343 A HA 0.395 4.898 4.320 0.305 0.000 0.249 343 A C 0.408 178.036 177.584 0.073 0.000 1.084 343 A CA -0.497 51.580 52.037 0.067 0.000 0.794 343 A CB -0.156 18.884 19.000 0.066 0.000 1.034 343 A HN 0.548 nan 8.150 nan 0.000 0.491 344 I N 0.798 121.433 120.570 0.109 0.000 2.392 344 I HA 0.300 4.653 4.170 0.305 0.000 0.295 344 I C -0.642 175.548 176.117 0.123 0.000 0.985 344 I CA -0.083 61.285 61.300 0.114 0.000 1.221 344 I CB 1.675 39.758 38.000 0.138 0.000 1.366 344 I HN 0.620 nan 8.210 nan 0.000 0.467 345 D N 5.284 125.740 120.400 0.094 0.000 2.517 345 D HA 0.233 5.057 4.640 0.305 0.000 0.263 345 D C -1.534 174.822 176.300 0.093 0.000 1.233 345 D CA -0.174 53.877 54.000 0.085 0.000 0.849 345 D CB 0.539 41.378 40.800 0.066 0.000 1.261 345 D HN 0.374 nan 8.370 nan 0.000 0.516 346 D N 2.321 122.788 120.400 0.112 0.000 2.613 346 D HA 0.052 4.875 4.640 0.305 0.000 0.230 346 D C 0.366 176.761 176.300 0.159 0.000 1.365 346 D CA -0.611 53.465 54.000 0.127 0.000 0.976 346 D CB 0.492 41.347 40.800 0.091 0.000 1.415 346 D HN 0.108 nan 8.370 nan 0.000 0.589 347 F N 3.003 122.984 119.950 0.051 0.000 2.154 347 F HA -0.207 4.509 4.527 0.315 0.000 0.301 347 F C 1.913 177.755 175.800 0.069 0.000 1.087 347 F CA 1.664 59.697 58.000 0.055 0.000 1.274 347 F CB 0.362 39.390 39.000 0.047 0.000 1.009 347 F HN 0.410 nan 8.300 nan 0.000 0.485 348 Q N 0.294 120.222 119.800 0.214 0.000 2.437 348 Q HA -0.129 4.394 4.340 0.305 0.000 0.210 348 Q C 1.625 177.650 176.000 0.043 0.000 0.972 348 Q CA 1.162 57.069 55.803 0.173 0.000 0.903 348 Q CB -0.286 28.597 28.738 0.242 0.000 0.967 348 Q HN 0.509 nan 8.270 nan 0.000 0.486 349 K N -0.241 120.149 120.400 -0.016 0.000 2.358 349 K HA 0.170 4.673 4.320 0.305 0.000 0.197 349 K C 0.860 177.426 176.600 -0.058 0.000 1.025 349 K CA 0.076 56.316 56.287 -0.078 0.000 1.104 349 K CB 0.843 33.314 32.500 -0.048 0.000 0.855 349 K HN 0.052 nan 8.250 nan 0.000 0.531 350 G N 2.388 111.133 108.800 -0.091 0.000 2.532 350 G HA2 0.239 4.382 3.960 0.305 0.000 0.291 350 G HA3 0.239 4.382 3.960 0.305 0.000 0.291 350 G C -2.694 172.055 174.900 -0.250 0.000 1.349 350 G CA -1.251 43.792 45.100 -0.096 0.000 1.038 350 G HN -0.146 nan 8.290 nan 0.000 0.518 351 P HA 0.245 nan 4.420 nan 0.000 0.271 351 P C -0.867 176.170 177.300 -0.438 0.000 1.216 351 P CA 0.217 63.059 63.100 -0.429 0.000 0.771 351 P CB 1.188 32.601 31.700 -0.479 0.000 0.864 352 L N 3.422 124.352 121.223 -0.487 0.000 2.386 352 L HA 0.363 4.886 4.340 0.305 0.000 0.271 352 L C 0.475 177.132 176.870 -0.356 0.000 0.993 352 L CA -0.658 54.029 54.840 -0.255 0.000 0.819 352 L CB 1.962 43.942 42.059 -0.133 0.000 1.294 352 L HN 0.341 nan 8.230 nan 0.000 0.414 353 Y N -0.167 120.177 120.300 0.073 0.000 2.430 353 Y HA 0.077 4.815 4.550 0.314 0.000 0.254 353 Y C 1.327 177.373 175.900 0.244 0.000 1.088 353 Y CA -0.101 58.073 58.100 0.124 0.000 1.267 353 Y CB 0.660 39.205 38.460 0.142 0.000 1.204 353 Y HN 0.625 nan 8.280 nan 0.000 0.515 354 W N 0.517 121.895 121.300 0.129 0.000 3.517 354 W HA 0.288 5.127 4.660 0.299 0.000 0.234 354 W C -0.482 176.058 176.519 0.036 0.000 0.972 354 W CA 0.224 57.614 57.345 0.076 0.000 2.002 354 W CB 0.708 30.194 29.460 0.043 0.000 1.018 354 W HN -0.379 nan 8.180 nan 0.000 0.712 355 K N 1.638 122.014 120.400 -0.041 0.000 2.422 355 K HA 0.212 4.715 4.320 0.305 0.000 0.251 355 K C -1.135 175.370 176.600 -0.158 0.000 0.933 355 K CA -0.493 55.666 56.287 -0.213 0.000 0.798 355 K CB 2.450 34.840 32.500 -0.183 0.000 1.238 355 K HN -0.048 nan 8.250 nan 0.000 0.428 356 D N -0.732 119.490 120.400 -0.296 0.000 2.689 356 D HA 0.248 5.071 4.640 0.305 0.000 0.255 356 D C 0.994 176.868 176.300 -0.711 0.000 1.113 356 D CA -0.788 52.891 54.000 -0.536 0.000 1.115 356 D CB 0.217 40.633 40.800 -0.641 0.000 1.334 356 D HN 0.414 nan 8.370 nan 0.000 0.621 357 G N -1.013 106.931 108.800 -1.426 0.000 2.559 357 G HA2 -0.017 4.126 3.960 0.305 0.000 0.216 357 G HA3 -0.017 4.126 3.960 0.305 0.000 0.216 357 G C 1.075 175.717 174.900 -0.429 0.000 1.126 357 G CA 0.524 45.157 45.100 -0.779 0.000 0.778 357 G HN 0.459 nan 8.290 nan 0.000 0.543 358 I N -1.081 119.216 120.570 -0.455 0.000 3.136 358 I HA 0.356 4.710 4.170 0.305 0.000 0.262 358 I C 1.566 177.585 176.117 -0.163 0.000 1.132 358 I CA 0.716 61.896 61.300 -0.200 0.000 1.450 358 I CB 0.556 38.485 38.000 -0.118 0.000 1.315 358 I HN 0.192 nan 8.210 nan 0.000 0.460 359 G N -0.122 108.574 108.800 -0.174 0.000 2.896 359 G HA2 0.172 4.316 3.960 0.305 0.000 0.247 359 G HA3 0.172 4.316 3.960 0.305 0.000 0.247 359 G C -1.493 173.321 174.900 -0.143 0.000 1.187 359 G CA -0.405 44.641 45.100 -0.090 0.000 0.837 359 G HN 0.022 nan 8.290 nan 0.000 0.559 360 N N 0.135 118.766 118.700 -0.114 0.000 2.472 360 N HA 0.218 5.141 4.740 0.305 0.000 0.277 360 N C 1.315 176.703 175.510 -0.204 0.000 1.081 360 N CA -0.287 52.576 53.050 -0.311 0.000 0.973 360 N CB 1.988 40.208 38.487 -0.446 0.000 1.105 360 N HN 0.067 nan 8.380 nan 0.000 0.470 361 V N 2.944 122.706 119.914 -0.253 0.000 2.323 361 V HA -0.155 4.149 4.120 0.305 0.000 0.244 361 V C 2.395 178.404 176.094 -0.142 0.000 1.041 361 V CA 1.587 63.796 62.300 -0.152 0.000 1.025 361 V CB -0.708 31.048 31.823 -0.113 0.000 0.656 361 V HN 0.755 nan 8.190 nan 0.000 0.451 362 S N -1.365 114.281 115.700 -0.091 0.000 2.368 362 S HA -0.182 4.471 4.470 0.305 0.000 0.225 362 S C 0.932 175.328 174.600 -0.339 0.000 1.030 362 S CA 0.601 58.846 58.200 0.076 0.000 0.999 362 S CB -0.422 63.150 63.200 0.618 0.000 0.844 362 S HN 0.558 nan 8.310 nan 0.000 0.459 363 Y N 4.805 124.454 120.300 -1.085 0.000 2.721 363 Y HA 0.214 4.950 4.550 0.311 0.000 0.329 363 Y C -2.430 172.946 175.900 -0.874 0.000 1.211 363 Y CA -2.351 54.674 58.100 -1.792 0.000 1.512 363 Y CB 0.521 37.900 38.460 -1.802 0.000 1.249 363 Y HN 0.180 nan 8.280 nan 0.000 0.549 364 P HA 0.085 nan 4.420 nan 0.000 0.262 364 P C -1.510 175.392 177.300 -0.664 0.000 1.620 364 P CA -0.025 62.781 63.100 -0.490 0.000 1.089 364 P CB -0.409 31.240 31.700 -0.084 0.000 1.601 365 Y N 1.960 122.042 120.300 -0.363 0.000 2.544 365 Y HA 0.018 4.746 4.550 0.297 0.000 0.330 365 Y C 2.107 177.961 175.900 -0.078 0.000 1.136 365 Y CA 0.343 58.298 58.100 -0.241 0.000 1.417 365 Y CB 0.518 38.763 38.460 -0.359 0.000 1.229 365 Y HN 0.271 nan 8.280 nan 0.000 0.532 366 K N 1.034 121.508 120.400 0.123 0.000 2.209 366 K HA -0.162 4.341 4.320 0.305 0.000 0.204 366 K C 2.025 178.752 176.600 0.211 0.000 1.048 366 K CA 1.408 57.789 56.287 0.156 0.000 0.940 366 K CB -0.029 32.549 32.500 0.131 0.000 0.729 366 K HN 0.772 nan 8.250 nan 0.000 0.451 367 S N 0.334 116.146 115.700 0.188 0.000 2.419 367 S HA -0.157 4.496 4.470 0.305 0.000 0.233 367 S C 1.635 176.482 174.600 0.411 0.000 1.016 367 S CA 0.893 59.243 58.200 0.250 0.000 0.974 367 S CB -0.367 62.918 63.200 0.140 0.000 0.786 367 S HN 0.314 nan 8.310 nan 0.000 0.492 368 H N 1.703 120.983 119.070 0.349 0.000 2.372 368 H HA 0.161 4.907 4.556 0.317 0.000 0.301 368 H C 1.648 177.214 175.328 0.397 0.000 1.065 368 H CA 1.254 57.509 56.048 0.346 0.000 1.364 368 H CB -0.863 29.128 29.762 0.382 0.000 1.406 368 H HN 0.446 nan 8.280 nan 0.000 0.521 369 D N 0.474 121.159 120.400 0.476 0.000 2.123 369 D HA -0.130 4.693 4.640 0.305 0.000 0.196 369 D C 2.218 178.670 176.300 0.254 0.000 0.992 369 D CA 0.538 54.749 54.000 0.352 0.000 0.833 369 D CB -0.270 40.693 40.800 0.271 0.000 0.954 369 D HN 0.092 nan 8.370 nan 0.000 0.455 370 L N -0.566 120.817 121.223 0.267 0.000 2.046 370 L HA -0.093 4.430 4.340 0.305 0.000 0.208 370 L C 1.888 178.830 176.870 0.120 0.000 1.077 370 L CA 1.574 56.553 54.840 0.232 0.000 0.747 370 L CB -0.655 41.607 42.059 0.339 0.000 0.896 370 L HN 0.266 nan 8.230 nan 0.000 0.432 371 W N -0.410 120.800 121.300 -0.150 0.000 2.355 371 W HA -0.256 4.571 4.660 0.279 0.000 0.309 371 W C 2.245 178.471 176.519 -0.489 0.000 1.206 371 W CA 1.943 58.852 57.345 -0.726 0.000 1.284 371 W CB -0.544 28.361 29.460 -0.925 0.000 1.145 371 W HN 0.178 nan 8.180 nan 0.000 0.502 372 F N 0.191 120.044 119.950 -0.161 0.000 2.126 372 F HA -0.247 4.465 4.527 0.309 0.000 0.299 372 F C 2.286 177.795 175.800 -0.486 0.000 1.096 372 F CA 1.499 59.229 58.000 -0.449 0.000 1.255 372 F CB -0.823 38.102 39.000 -0.126 0.000 0.997 372 F HN -0.175 nan 8.300 nan 0.000 0.479 373 L N -1.071 120.085 121.223 -0.112 0.000 2.179 373 L HA -0.133 4.391 4.340 0.305 0.000 0.208 373 L C 2.288 179.075 176.870 -0.138 0.000 1.096 373 L CA 1.127 55.927 54.840 -0.068 0.000 0.779 373 L CB -0.976 41.071 42.059 -0.020 0.000 0.922 373 L HN 0.124 nan 8.230 nan 0.000 0.443 374 T N -0.901 113.500 114.554 -0.255 0.000 2.777 374 T HA -0.196 4.337 4.350 0.305 0.000 0.266 374 T C 1.765 176.225 174.700 -0.399 0.000 1.040 374 T CA 1.318 63.273 62.100 -0.242 0.000 1.141 374 T CB -0.022 68.742 68.868 -0.173 0.000 0.868 374 T HN 0.176 nan 8.240 nan 0.000 0.444 375 E N 0.961 120.691 120.200 -0.784 0.000 2.204 375 E HA -0.025 4.508 4.350 0.305 0.000 0.194 375 E C 2.341 178.742 176.600 -0.331 0.000 0.989 375 E CA 0.708 56.625 56.400 -0.804 0.000 0.824 375 E CB -0.227 28.506 29.700 -1.611 0.000 0.756 375 E HN 0.292 nan 8.360 nan 0.000 0.477 376 S N -0.153 115.476 115.700 -0.117 0.000 2.368 376 S HA -0.092 4.561 4.470 0.305 0.000 0.224 376 S C 1.902 176.466 174.600 -0.060 0.000 1.029 376 S CA 1.061 59.403 58.200 0.237 0.000 0.988 376 S CB -0.224 63.227 63.200 0.419 0.000 0.838 376 S HN 0.293 nan 8.310 nan 0.000 0.462 377 I N 1.305 121.816 120.570 -0.097 0.000 2.286 377 I HA -0.185 4.168 4.170 0.305 0.000 0.248 377 I C 2.703 178.667 176.117 -0.255 0.000 1.115 377 I CA 1.003 62.230 61.300 -0.122 0.000 1.392 377 I CB -0.307 37.643 38.000 -0.083 0.000 1.065 377 I HN 0.233 nan 8.210 nan 0.000 0.418 378 R N 0.792 121.055 120.500 -0.394 0.000 2.103 378 R HA -0.219 4.304 4.340 0.305 0.000 0.242 378 R C 1.613 177.471 176.300 -0.737 0.000 1.142 378 R CA 2.096 57.815 56.100 -0.635 0.000 0.960 378 R CB -0.327 29.437 30.300 -0.894 0.000 0.858 378 R HN 0.410 nan 8.270 nan 0.000 0.439 379 W N -0.241 120.767 121.300 -0.488 0.000 3.353 379 W HA 0.289 5.128 4.660 0.298 0.000 0.304 379 W C 1.002 177.177 176.519 -0.573 0.000 1.273 379 W CA 0.046 56.988 57.345 -0.672 0.000 1.773 379 W CB 0.506 29.212 29.460 -1.257 0.000 1.095 379 W HN 0.423 nan 8.180 nan 0.000 0.676 380 G N 0.344 109.014 108.800 -0.216 0.000 2.179 380 G HA2 -0.327 3.817 3.960 0.305 0.000 0.257 380 G HA3 -0.327 3.817 3.960 0.305 0.000 0.257 380 G C -0.176 174.749 174.900 0.042 0.000 1.010 380 G CA -0.535 44.526 45.100 -0.064 0.000 0.736 380 G HN 0.059 nan 8.290 nan 0.000 0.513 381 F N 0.521 120.414 119.950 -0.095 0.000 2.443 381 F HA 0.475 5.181 4.527 0.298 0.000 0.353 381 F C 1.667 177.214 175.800 -0.422 0.000 1.101 381 F CA -0.207 57.543 58.000 -0.418 0.000 1.226 381 F CB -0.017 38.594 39.000 -0.648 0.000 1.140 381 F HN 0.493 nan 8.300 nan 0.000 0.557 382 H N 0.787 119.988 119.070 0.218 0.000 2.677 382 H HA -0.196 4.540 4.556 0.300 0.000 0.321 382 H C 1.173 176.558 175.328 0.096 0.000 1.171 382 H CA 0.592 56.711 56.048 0.120 0.000 1.139 382 H CB -1.253 28.576 29.762 0.113 0.000 1.515 382 H HN 0.640 nan 8.280 nan 0.000 0.423 383 K N 0.432 120.908 120.400 0.125 0.000 2.074 383 K HA -0.185 4.318 4.320 0.305 0.000 0.209 383 K C 1.705 178.351 176.600 0.077 0.000 1.048 383 K CA 1.742 58.078 56.287 0.082 0.000 0.926 383 K CB -0.071 32.461 32.500 0.053 0.000 0.713 383 K HN 0.516 nan 8.250 nan 0.000 0.444 384 N N 0.311 119.059 118.700 0.081 0.000 2.251 384 N HA -0.040 4.883 4.740 0.305 0.000 0.181 384 N C 1.775 177.325 175.510 0.068 0.000 1.019 384 N CA 1.079 54.166 53.050 0.063 0.000 0.862 384 N CB -0.068 38.450 38.487 0.052 0.000 0.992 384 N HN 0.156 nan 8.380 nan 0.000 0.429 385 A N 0.969 123.844 122.820 0.091 0.000 1.929 385 A HA 0.096 4.599 4.320 0.305 0.000 0.216 385 A C 1.202 178.835 177.584 0.081 0.000 1.176 385 A CA 0.768 52.851 52.037 0.077 0.000 0.628 385 A CB -0.079 18.962 19.000 0.070 0.000 0.816 385 A HN 0.206 nan 8.150 nan 0.000 0.444 386 I N 0.447 121.085 120.570 0.114 0.000 2.750 386 I HA 0.194 4.547 4.170 0.305 0.000 0.279 386 I C -1.953 174.212 176.117 0.081 0.000 1.206 386 I CA -1.266 60.095 61.300 0.101 0.000 1.101 386 I CB 1.786 39.870 38.000 0.140 0.000 1.431 386 I HN 0.114 nan 8.210 nan 0.000 0.551 387 P HA 0.032 nan 4.420 nan 0.000 0.236 387 P C -0.535 176.780 177.300 0.025 0.000 1.177 387 P CA 0.927 64.050 63.100 0.038 0.000 0.773 387 P CB 0.109 31.829 31.700 0.033 0.000 0.878 388 D N -2.546 117.871 120.400 0.029 0.000 2.639 388 D HA 0.138 4.962 4.640 0.305 0.000 0.271 388 D C 0.728 177.046 176.300 0.029 0.000 1.254 388 D CA -0.854 53.159 54.000 0.021 0.000 0.810 388 D CB 0.201 41.011 40.800 0.018 0.000 1.351 388 D HN -0.277 nan 8.370 nan 0.000 0.427 389 L N -0.306 120.933 121.223 0.027 0.000 2.201 389 L HA -0.001 4.523 4.340 0.305 0.000 0.212 389 L C 1.623 178.519 176.870 0.044 0.000 1.105 389 L CA 1.402 56.264 54.840 0.038 0.000 0.775 389 L CB -0.366 41.716 42.059 0.039 0.000 0.913 389 L HN 0.584 nan 8.230 nan 0.000 0.440 390 D N -0.492 119.930 120.400 0.037 0.000 2.117 390 D HA -0.179 4.644 4.640 0.305 0.000 0.197 390 D C 1.995 178.322 176.300 0.045 0.000 0.987 390 D CA 1.640 55.663 54.000 0.038 0.000 0.829 390 D CB 0.195 41.013 40.800 0.030 0.000 0.961 390 D HN 0.081 nan 8.370 nan 0.000 0.460 391 T N -0.347 114.233 114.554 0.043 0.000 2.746 391 T HA -0.097 4.436 4.350 0.305 0.000 0.267 391 T C 1.955 176.691 174.700 0.060 0.000 1.039 391 T CA 1.376 63.506 62.100 0.048 0.000 1.142 391 T CB -0.539 68.357 68.868 0.046 0.000 0.866 391 T HN 0.287 nan 8.240 nan 0.000 0.444 392 A N 1.291 124.147 122.820 0.061 0.000 1.883 392 A HA -0.186 4.317 4.320 0.305 0.000 0.217 392 A C 2.286 179.920 177.584 0.084 0.000 1.186 392 A CA 1.968 54.047 52.037 0.069 0.000 0.624 392 A CB -0.764 18.271 19.000 0.059 0.000 0.822 392 A HN 0.419 nan 8.150 nan 0.000 0.444 393 Q N 0.067 119.914 119.800 0.078 0.000 2.124 393 Q HA -0.123 4.400 4.340 0.305 0.000 0.202 393 Q C 1.897 177.948 176.000 0.085 0.000 0.977 393 Q CA 2.118 57.973 55.803 0.086 0.000 0.850 393 Q CB -0.292 28.490 28.738 0.073 0.000 0.901 393 Q HN 0.697 nan 8.270 nan 0.000 0.429 394 K N -0.349 120.095 120.400 0.073 0.000 2.057 394 K HA -0.089 4.414 4.320 0.305 0.000 0.207 394 K C 2.043 178.692 176.600 0.081 0.000 1.049 394 K CA 1.479 57.807 56.287 0.069 0.000 0.931 394 K CB -0.175 32.358 32.500 0.056 0.000 0.714 394 K HN 0.271 nan 8.250 nan 0.000 0.440 395 I N 0.933 121.558 120.570 0.093 0.000 2.252 395 I HA -0.267 4.086 4.170 0.305 0.000 0.245 395 I C 2.204 178.415 176.117 0.156 0.000 1.102 395 I CA 1.201 62.569 61.300 0.113 0.000 1.385 395 I CB -0.240 37.836 38.000 0.127 0.000 1.064 395 I HN 0.112 nan 8.210 nan 0.000 0.414 396 I N 0.697 121.375 120.570 0.180 0.000 2.226 396 I HA -0.299 4.055 4.170 0.305 0.000 0.245 396 I C 1.902 178.103 176.117 0.140 0.000 1.100 396 I CA 1.341 62.766 61.300 0.208 0.000 1.374 396 I CB -0.468 37.643 38.000 0.186 0.000 1.057 396 I HN 0.233 nan 8.210 nan 0.000 0.413 397 D N 1.083 121.549 120.400 0.111 0.000 2.264 397 D HA -0.171 4.652 4.640 0.305 0.000 0.208 397 D C 2.021 178.373 176.300 0.086 0.000 0.966 397 D CA 1.118 55.171 54.000 0.088 0.000 0.864 397 D CB -0.061 40.784 40.800 0.075 0.000 0.933 397 D HN 0.562 nan 8.370 nan 0.000 0.499 398 K N -0.212 120.245 120.400 0.096 0.000 2.323 398 K HA 0.080 4.583 4.320 0.305 0.000 0.197 398 K C 1.654 178.350 176.600 0.160 0.000 1.043 398 K CA 0.366 56.722 56.287 0.116 0.000 0.997 398 K CB 0.256 32.811 32.500 0.091 0.000 0.807 398 K HN -0.085 nan 8.250 nan 0.000 0.497 399 V N 1.510 121.481 119.914 0.095 0.000 2.581 399 V HA -0.055 4.249 4.120 0.305 0.000 0.240 399 V C 0.839 176.970 176.094 0.062 0.000 1.054 399 V CA 0.328 62.650 62.300 0.037 0.000 1.076 399 V CB -0.350 31.309 31.823 -0.273 0.000 0.748 399 V HN 0.447 nan 8.190 nan 0.000 0.474 400 N N 2.043 120.774 118.700 0.051 0.000 2.452 400 N HA 0.026 4.949 4.740 0.305 0.000 0.266 400 N C -0.156 175.367 175.510 0.023 0.000 1.175 400 N CA 0.033 53.114 53.050 0.053 0.000 0.945 400 N CB 0.592 39.129 38.487 0.084 0.000 1.063 400 N HN 0.116 nan 8.380 nan 0.000 0.472 401 R N 2.949 123.453 120.500 0.007 0.000 3.135 401 R HA 0.053 4.576 4.340 0.305 0.000 0.343 401 R C 0.678 176.998 176.300 0.033 0.000 1.227 401 R CA -0.313 55.760 56.100 -0.045 0.000 1.227 401 R CB -0.041 30.152 30.300 -0.178 0.000 1.436 401 R HN 0.696 nan 8.270 nan 0.000 0.595 402 E N 0.564 120.773 120.200 0.015 0.000 2.209 402 E HA -0.230 4.303 4.350 0.305 0.000 0.196 402 E C 1.030 177.754 176.600 0.206 0.000 0.993 402 E CA 1.863 58.270 56.400 0.011 0.000 0.819 402 E CB -0.130 29.473 29.700 -0.162 0.000 0.745 402 E HN 0.369 nan 8.360 nan 0.000 0.477 403 D N 1.499 121.981 120.400 0.137 0.000 2.178 403 D HA -0.205 4.618 4.640 0.305 0.000 0.201 403 D C 1.966 178.356 176.300 0.149 0.000 0.980 403 D CA 0.990 55.075 54.000 0.141 0.000 0.842 403 D CB -0.342 40.500 40.800 0.070 0.000 0.948 403 D HN 0.358 nan 8.370 nan 0.000 0.472 404 L N -1.110 120.188 121.223 0.124 0.000 2.156 404 L HA -0.013 4.511 4.340 0.305 0.000 0.208 404 L C 2.553 179.534 176.870 0.186 0.000 1.095 404 L CA 0.647 55.555 54.840 0.113 0.000 0.770 404 L CB -0.440 41.662 42.059 0.071 0.000 0.914 404 L HN 0.127 nan 8.230 nan 0.000 0.439 405 W N 1.314 122.667 121.300 0.089 0.000 2.379 405 W HA -0.167 4.676 4.660 0.305 0.000 0.307 405 W C 2.755 179.370 176.519 0.160 0.000 1.200 405 W CA 1.294 58.722 57.345 0.138 0.000 1.297 405 W CB 0.023 29.574 29.460 0.150 0.000 1.140 405 W HN -0.091 nan 8.180 nan 0.000 0.507 406 R N 0.017 120.865 120.500 0.580 0.000 2.083 406 R HA -0.220 4.303 4.340 0.305 0.000 0.237 406 R C 2.179 178.562 176.300 0.139 0.000 1.137 406 R CA 1.976 58.312 56.100 0.393 0.000 0.951 406 R CB -0.784 29.699 30.300 0.305 0.000 0.851 406 R HN 0.325 nan 8.270 nan 0.000 0.434 407 E N 0.415 120.677 120.200 0.102 0.000 2.051 407 E HA -0.198 4.336 4.350 0.305 0.000 0.192 407 E C 1.962 178.541 176.600 -0.035 0.000 0.991 407 E CA 1.227 57.646 56.400 0.031 0.000 0.799 407 E CB -0.034 29.686 29.700 0.033 0.000 0.748 407 E HN 0.378 nan 8.360 nan 0.000 0.449 408 A N 1.106 123.882 122.820 -0.072 0.000 1.902 408 A HA -0.105 4.398 4.320 0.305 0.000 0.217 408 A C 2.383 179.831 177.584 -0.226 0.000 1.181 408 A CA 1.805 53.748 52.037 -0.157 0.000 0.623 408 A CB -0.773 18.119 19.000 -0.181 0.000 0.818 408 A HN 0.411 nan 8.150 nan 0.000 0.443 409 A N -1.037 121.616 122.820 -0.277 0.000 1.902 409 A HA -0.088 4.416 4.320 0.305 0.000 0.217 409 A C 2.308 179.812 177.584 -0.133 0.000 1.181 409 A CA 2.318 54.228 52.037 -0.212 0.000 0.623 409 A CB -1.245 17.546 19.000 -0.349 0.000 0.818 409 A HN 0.431 nan 8.150 nan 0.000 0.443 410 T N 0.046 114.551 114.554 -0.082 0.000 2.708 410 T HA -0.140 4.394 4.350 0.305 0.000 0.266 410 T C 1.764 176.396 174.700 -0.114 0.000 1.037 410 T CA 1.670 63.734 62.100 -0.059 0.000 1.146 410 T CB -0.297 68.562 68.868 -0.015 0.000 0.865 410 T HN 0.663 nan 8.240 nan 0.000 0.435 411 E N 1.108 121.234 120.200 -0.123 0.000 2.118 411 E HA -0.068 4.465 4.350 0.305 0.000 0.195 411 E C 2.307 178.790 176.600 -0.196 0.000 0.992 411 E CA 1.025 57.350 56.400 -0.124 0.000 0.804 411 E CB -0.164 29.477 29.700 -0.098 0.000 0.741 411 E HN 0.463 nan 8.360 nan 0.000 0.458 412 A N 0.207 122.818 122.820 -0.347 0.000 2.206 412 A HA 0.211 4.714 4.320 0.305 0.000 0.211 412 A C 1.671 178.765 177.584 -0.816 0.000 1.158 412 A CA 0.856 52.539 52.037 -0.589 0.000 0.761 412 A CB -0.182 18.297 19.000 -0.867 0.000 0.801 412 A HN 0.334 nan 8.150 nan 0.000 0.473 413 G N -1.997 106.482 108.800 -0.534 0.000 2.142 413 G HA2 -0.201 3.942 3.960 0.305 0.000 0.225 413 G HA3 -0.201 3.942 3.960 0.305 0.000 0.225 413 G C -0.028 174.753 174.900 -0.199 0.000 1.015 413 G CA 0.184 45.087 45.100 -0.329 0.000 0.716 413 G HN 0.421 nan 8.290 nan 0.000 0.508 414 F N 0.505 120.468 119.950 0.021 0.000 2.850 414 F HA 0.377 5.088 4.527 0.307 0.000 0.306 414 F C 1.925 177.780 175.800 0.091 0.000 1.162 414 F CA -0.207 57.840 58.000 0.078 0.000 1.327 414 F CB 0.036 39.100 39.000 0.107 0.000 0.953 414 F HN 0.145 nan 8.300 nan 0.000 0.507 415 T N 0.108 114.768 114.554 0.177 0.000 2.803 415 T HA -0.201 4.333 4.350 0.305 0.000 0.269 415 T C 2.250 177.033 174.700 0.137 0.000 1.052 415 T CA 1.691 63.868 62.100 0.129 0.000 1.136 415 T CB -0.003 68.906 68.868 0.069 0.000 0.864 415 T HN 0.343 nan 8.240 nan 0.000 0.467 416 A N 0.666 123.578 122.820 0.154 0.000 2.121 416 A HA -0.023 4.481 4.320 0.305 0.000 0.218 416 A C 1.918 179.577 177.584 0.125 0.000 1.154 416 A CA 1.507 53.618 52.037 0.123 0.000 0.679 416 A CB -0.246 18.828 19.000 0.124 0.000 0.795 416 A HN 0.560 nan 8.150 nan 0.000 0.458 417 D N -0.566 119.949 120.400 0.192 0.000 2.349 417 D HA 0.181 5.004 4.640 0.305 0.000 0.214 417 D C 0.119 176.496 176.300 0.129 0.000 1.063 417 D CA 0.057 54.149 54.000 0.153 0.000 0.847 417 D CB 0.222 41.188 40.800 0.278 0.000 0.933 417 D HN 0.423 nan 8.370 nan 0.000 0.513 418 I N 2.822 123.482 120.570 0.151 0.000 2.452 418 I HA 0.117 4.470 4.170 0.305 0.000 0.287 418 I C -2.002 174.029 176.117 -0.143 0.000 1.079 418 I CA -1.587 59.770 61.300 0.094 0.000 1.387 418 I CB 0.472 38.556 38.000 0.139 0.000 1.404 418 I HN -0.380 nan 8.210 nan 0.000 0.522 419 P HA 0.015 nan 4.420 nan 0.000 0.269 419 P C 0.597 177.728 177.300 -0.281 0.000 1.215 419 P CA -0.152 62.719 63.100 -0.381 0.000 0.780 419 P CB 0.632 31.933 31.700 -0.663 0.000 0.898 420 S N -0.657 114.967 115.700 -0.127 0.000 2.562 420 S HA 0.095 4.749 4.470 0.305 0.000 0.221 420 S C 0.781 175.354 174.600 -0.044 0.000 0.975 420 S CA 0.298 58.456 58.200 -0.070 0.000 0.918 420 S CB -0.224 62.958 63.200 -0.030 0.000 0.772 420 S HN 0.464 nan 8.310 nan 0.000 0.531 421 S N 0.275 115.955 115.700 -0.033 0.000 2.618 421 S HA 0.494 5.147 4.470 0.305 0.000 0.277 421 S C 0.615 175.299 174.600 0.140 0.000 1.138 421 S CA 0.015 58.244 58.200 0.049 0.000 0.844 421 S CB 1.321 64.563 63.200 0.071 0.000 1.127 421 S HN 0.355 nan 8.310 nan 0.000 0.474 422 T N -0.525 114.146 114.554 0.195 0.000 3.129 422 T HA 0.265 4.798 4.350 0.305 0.000 0.251 422 T C 0.641 175.550 174.700 0.348 0.000 1.117 422 T CA 0.307 62.589 62.100 0.302 0.000 1.034 422 T CB -0.112 68.873 68.868 0.195 0.000 0.968 422 T HN 0.427 nan 8.240 nan 0.000 0.526 423 S N 0.240 116.105 115.700 0.275 0.000 2.500 423 S HA 0.511 5.164 4.470 0.305 0.000 0.301 423 S C 0.384 174.989 174.600 0.008 0.000 1.092 423 S CA -1.017 57.268 58.200 0.141 0.000 1.030 423 S CB 1.751 64.984 63.200 0.056 0.000 1.031 423 S HN 0.349 nan 8.310 nan 0.000 0.483 424 R N 2.766 123.047 120.500 -0.365 0.000 2.334 424 R HA 0.332 4.855 4.340 0.305 0.000 0.220 424 R C 1.056 177.219 176.300 -0.227 0.000 0.917 424 R CA 0.863 56.607 56.100 -0.593 0.000 1.073 424 R CB -0.599 29.035 30.300 -1.109 0.000 1.056 424 R HN 1.024 nan 8.270 nan 0.000 0.506 425 G N 0.111 108.841 108.800 -0.117 0.000 2.660 425 G HA2 -0.264 3.879 3.960 0.305 0.000 0.215 425 G HA3 -0.264 3.879 3.960 0.305 0.000 0.215 425 G C -0.667 174.212 174.900 -0.035 0.000 1.345 425 G CA -0.450 44.612 45.100 -0.063 0.000 0.877 425 G HN 0.063 nan 8.290 nan 0.000 0.549 426 V N 1.866 121.762 119.914 -0.031 0.000 2.529 426 V HA 0.307 4.610 4.120 0.305 0.000 0.292 426 V C 0.574 176.690 176.094 0.036 0.000 1.028 426 V CA 0.354 62.647 62.300 -0.013 0.000 1.074 426 V CB 1.209 33.022 31.823 -0.017 0.000 0.958 426 V HN 0.593 nan 8.190 nan 0.000 0.481 427 E N 2.366 122.619 120.200 0.088 0.000 2.204 427 E HA 0.411 4.945 4.350 0.305 0.000 0.276 427 E C -0.163 176.386 176.600 -0.085 0.000 0.974 427 E CA -0.263 56.166 56.400 0.048 0.000 0.815 427 E CB 2.052 31.804 29.700 0.086 0.000 1.119 427 E HN 0.663 nan 8.360 nan 0.000 0.393 428 T N 2.752 117.203 114.554 -0.172 0.000 2.809 428 T HA 0.516 5.050 4.350 0.305 0.000 0.284 428 T C -0.835 173.664 174.700 -0.336 0.000 0.992 428 T CA -0.559 61.458 62.100 -0.139 0.000 0.957 428 T CB -0.006 68.848 68.868 -0.023 0.000 0.942 428 T HN 0.173 nan 8.240 nan 0.000 0.439 429 F N 3.919 123.733 119.950 -0.227 0.000 2.380 429 F HA 0.344 5.049 4.527 0.296 0.000 0.321 429 F C 1.459 177.243 175.800 -0.027 0.000 1.103 429 F CA -1.387 56.487 58.000 -0.210 0.000 1.067 429 F CB 0.527 39.358 39.000 -0.282 0.000 1.265 429 F HN 0.754 nan 8.300 nan 0.000 0.517 430 F N 0.074 120.118 119.950 0.157 0.000 2.307 430 F HA -0.142 4.567 4.527 0.304 0.000 0.301 430 F C 1.520 177.408 175.800 0.147 0.000 1.076 430 F CA 0.924 58.997 58.000 0.122 0.000 1.383 430 F CB -0.667 38.404 39.000 0.117 0.000 1.055 430 F HN 0.412 nan 8.300 nan 0.000 0.526 431 D N -0.654 119.320 120.400 -0.710 0.000 2.342 431 D HA 0.221 5.044 4.640 0.305 0.000 0.221 431 D C 1.822 178.003 176.300 -0.199 0.000 1.101 431 D CA 0.434 54.083 54.000 -0.585 0.000 0.837 431 D CB 0.008 40.338 40.800 -0.783 0.000 0.938 431 D HN 0.486 nan 8.370 nan 0.000 0.508 432 G N 0.352 109.110 108.800 -0.071 0.000 2.241 432 G HA2 -0.252 3.891 3.960 0.305 0.000 0.244 432 G HA3 -0.252 3.891 3.960 0.305 0.000 0.244 432 G C 0.201 175.120 174.900 0.033 0.000 0.998 432 G CA 0.091 45.184 45.100 -0.012 0.000 0.621 432 G HN 0.346 nan 8.290 nan 0.000 0.519 433 I N 2.737 123.343 120.570 0.061 0.000 2.648 433 I HA 0.342 4.696 4.170 0.305 0.000 0.284 433 I C 1.207 177.478 176.117 0.256 0.000 1.153 433 I CA 1.035 62.408 61.300 0.123 0.000 1.426 433 I CB 0.511 38.570 38.000 0.097 0.000 1.381 433 I HN 0.418 nan 8.210 nan 0.000 0.571 434 T N 3.544 118.247 114.554 0.248 0.000 2.887 434 T HA 0.547 5.080 4.350 0.305 0.000 0.288 434 T C -0.749 174.181 174.700 0.384 0.000 1.021 434 T CA -0.699 61.555 62.100 0.256 0.000 1.000 434 T CB 2.015 70.956 68.868 0.123 0.000 1.034 434 T HN 0.277 nan 8.240 nan 0.000 0.467 435 F N 2.691 122.713 119.950 0.120 0.000 2.382 435 F HA 0.471 5.189 4.527 0.317 0.000 0.361 435 F C -0.701 175.102 175.800 0.005 0.000 1.109 435 F CA -1.201 56.796 58.000 -0.005 0.000 1.031 435 F CB 1.027 39.876 39.000 -0.253 0.000 1.234 435 F HN 0.644 nan 8.300 nan 0.000 0.445 436 D N 8.545 128.675 120.400 -0.451 0.000 2.359 436 D HA 0.320 5.143 4.640 0.305 0.000 0.230 436 D C -2.017 173.826 176.300 -0.762 0.000 1.118 436 D CA -2.520 51.227 54.000 -0.423 0.000 0.844 436 D CB 2.111 42.791 40.800 -0.199 0.000 1.059 436 D HN 0.271 nan 8.370 nan 0.000 0.493 437 P HA -0.091 nan 4.420 nan 0.000 0.221 437 P C 0.785 177.924 177.300 -0.268 0.000 1.145 437 P CA 0.965 63.744 63.100 -0.535 0.000 0.795 437 P CB 0.273 31.881 31.700 -0.153 0.000 0.775 438 A N -1.441 121.255 122.820 -0.205 0.000 2.167 438 A HA -0.056 4.447 4.320 0.305 0.000 0.214 438 A C 1.132 178.655 177.584 -0.102 0.000 1.151 438 A CA 0.843 52.814 52.037 -0.110 0.000 0.735 438 A CB -0.937 18.016 19.000 -0.079 0.000 0.802 438 A HN 0.256 nan 8.150 nan 0.000 0.467 439 N N -1.060 117.548 118.700 -0.153 0.000 2.716 439 N HA 0.243 5.166 4.740 0.305 0.000 0.245 439 N C -2.635 172.825 175.510 -0.083 0.000 1.495 439 N CA -1.059 51.937 53.050 -0.090 0.000 0.759 439 N CB 1.014 39.465 38.487 -0.061 0.000 1.261 439 N HN -0.129 nan 8.380 nan 0.000 0.515 440 P HA -0.038 nan 4.420 nan 0.000 0.220 440 P C 0.968 178.363 177.300 0.158 0.000 1.148 440 P CA 0.882 64.047 63.100 0.107 0.000 0.803 440 P CB 0.391 32.200 31.700 0.182 0.000 0.782 441 S N -0.143 115.596 115.700 0.065 0.000 2.368 441 S HA -0.160 4.493 4.470 0.305 0.000 0.225 441 S C 2.062 176.677 174.600 0.026 0.000 1.030 441 S CA 1.431 59.651 58.200 0.034 0.000 0.999 441 S CB -1.045 62.158 63.200 0.006 0.000 0.844 441 S HN 0.164 nan 8.310 nan 0.000 0.459 442 A N 0.588 123.426 122.820 0.030 0.000 1.933 442 A HA -0.114 4.389 4.320 0.305 0.000 0.218 442 A C 1.941 179.556 177.584 0.051 0.000 1.175 442 A CA 1.588 53.636 52.037 0.018 0.000 0.628 442 A CB -0.911 18.095 19.000 0.009 0.000 0.814 442 A HN 0.606 nan 8.150 nan 0.000 0.444 443 Y N 0.606 120.908 120.300 0.003 0.000 2.114 443 Y HA -0.190 4.543 4.550 0.306 0.000 0.284 443 Y C 1.923 177.818 175.900 -0.010 0.000 1.143 443 Y CA 1.927 60.062 58.100 0.059 0.000 1.135 443 Y CB -0.491 38.125 38.460 0.260 0.000 0.980 443 Y HN 0.201 nan 8.280 nan 0.000 0.499 444 L N 0.167 121.311 121.223 -0.131 0.000 2.042 444 L HA -0.298 4.225 4.340 0.305 0.000 0.210 444 L C 2.493 179.184 176.870 -0.297 0.000 1.076 444 L CA 1.935 56.585 54.840 -0.317 0.000 0.749 444 L CB -0.672 41.300 42.059 -0.146 0.000 0.893 444 L HN 0.338 nan 8.230 nan 0.000 0.432 445 Q N -0.688 119.005 119.800 -0.178 0.000 2.364 445 Q HA -0.129 4.394 4.340 0.305 0.000 0.207 445 Q C 2.234 178.133 176.000 -0.168 0.000 0.970 445 Q CA 1.437 57.149 55.803 -0.153 0.000 0.888 445 Q CB -0.032 28.649 28.738 -0.094 0.000 0.951 445 Q HN 0.590 nan 8.270 nan 0.000 0.469 446 S N -0.401 115.181 115.700 -0.196 0.000 2.527 446 S HA 0.073 4.727 4.470 0.305 0.000 0.222 446 S C 0.686 175.138 174.600 -0.246 0.000 0.985 446 S CA -0.201 57.892 58.200 -0.179 0.000 0.921 446 S CB -0.033 63.092 63.200 -0.125 0.000 0.772 446 S HN 0.147 nan 8.310 nan 0.000 0.529 447 L N 1.473 122.484 121.223 -0.353 0.000 2.349 447 L HA 0.501 5.025 4.340 0.305 0.000 0.275 447 L C 1.545 178.239 176.870 -0.293 0.000 1.115 447 L CA -0.258 54.349 54.840 -0.389 0.000 0.820 447 L CB 0.877 42.604 42.059 -0.553 0.000 1.135 447 L HN 0.216 nan 8.230 nan 0.000 0.445 448 A N 4.888 127.557 122.820 -0.251 0.000 1.872 448 A HA 0.142 4.646 4.320 0.305 0.000 0.214 448 A C 0.938 178.415 177.584 -0.179 0.000 1.187 448 A CA 0.925 52.850 52.037 -0.187 0.000 0.614 448 A CB -0.134 18.774 19.000 -0.154 0.000 0.826 448 A HN 0.596 nan 8.150 nan 0.000 0.442 449 I N 0.642 121.095 120.570 -0.195 0.000 2.339 449 I HA 0.381 4.735 4.170 0.305 0.000 0.290 449 I C -0.313 175.619 176.117 -0.308 0.000 0.994 449 I CA -0.480 60.734 61.300 -0.143 0.000 1.191 449 I CB 1.425 39.424 38.000 -0.002 0.000 1.343 449 I HN 0.466 nan 8.210 nan 0.000 0.458 450 K N 4.682 124.912 120.400 -0.284 0.000 2.672 450 K HA 0.484 4.987 4.320 0.305 0.000 0.295 450 K C -1.128 175.338 176.600 -0.224 0.000 1.042 450 K CA -1.081 54.926 56.287 -0.467 0.000 0.869 450 K CB 1.239 33.426 32.500 -0.522 0.000 1.541 450 K HN 0.026 nan 8.250 nan 0.000 0.396 451 K N 0.574 120.841 120.400 -0.222 0.000 2.514 451 K HA 0.282 4.785 4.320 0.305 0.000 0.207 451 K C -0.326 176.204 176.600 -0.117 0.000 1.035 451 K CA -0.157 56.069 56.287 -0.101 0.000 1.113 451 K CB 0.789 33.275 32.500 -0.023 0.000 0.846 451 K HN 0.420 nan 8.250 nan 0.000 0.491 452 V N 0.000 119.819 119.914 -0.159 0.000 2.409 452 V HA 0.000 4.303 4.120 0.305 0.000 0.244 452 V CA 0.000 62.222 62.300 -0.129 0.000 1.235 452 V CB 0.000 31.735 31.823 -0.146 0.000 1.184 452 V HN 0.000 nan 8.190 nan 0.000 0.556