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 2zac_1_A DATA FIRST_RESID 81 DATA SEQUENCE PAAAPGKNFD LSHWKLQLPD ANTTEISSAN LGLGYTSQYF YTDTDGAMTF DATA SEQUENCE WAPTTGGTTA NSSYPRSELR EMLDPSNSKV NWGWQGTHTM KLSGKTVQLP DATA SEQUENCE SSGKIIVAQI HGIMDDGTNA PPLVKAVFQD GQLDMQVKQN SDGTGSDVHN DATA SEQUENCE YFTGIKLGDL YNMEIRVTDG VAYVTMNGDT RSVDFVGKDA GWKNLKYYFK DATA SEQUENCE AGNFVQDNTS TGGSAIAKLY SLSVSHS 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 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P C 0.000 177.288 177.300 -0.020 0.000 1.155 81 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 81 P CB 0.000 31.685 31.700 -0.026 0.000 0.726 82 A N 1.065 123.875 122.820 -0.018 0.000 2.492 82 A HA 0.539 4.944 4.320 0.142 0.000 0.236 82 A C 0.844 178.424 177.584 -0.007 0.000 1.078 82 A CA 0.426 52.458 52.037 -0.009 0.000 0.773 82 A CB 0.064 19.061 19.000 -0.004 0.000 1.023 82 A HN 0.408 nan 8.150 nan 0.000 0.504 83 A N 0.791 123.611 122.820 0.001 0.000 2.445 83 A HA 0.533 4.939 4.320 0.142 0.000 0.242 83 A C 0.924 178.514 177.584 0.010 0.000 1.075 83 A CA 0.224 52.267 52.037 0.010 0.000 0.777 83 A CB -0.398 18.613 19.000 0.018 0.000 1.013 83 A HN 2.220 nan 8.150 nan 0.000 0.493 84 A N 3.221 126.054 122.820 0.020 0.000 2.406 84 A HA 0.506 4.911 4.320 0.142 0.000 0.243 84 A C -1.291 176.318 177.584 0.041 0.000 1.082 84 A CA -0.898 51.148 52.037 0.015 0.000 0.786 84 A CB -0.408 18.625 19.000 0.055 0.000 1.029 84 A HN 0.604 nan 8.150 nan 0.000 0.495 85 P HA -0.123 nan 4.420 nan 0.000 0.217 85 P C 1.517 178.966 177.300 0.248 0.000 1.148 85 P CA 1.875 64.987 63.100 0.020 0.000 0.828 85 P CB 0.059 31.491 31.700 -0.447 0.000 0.783 86 G N -0.303 108.655 108.800 0.264 0.000 2.535 86 G HA2 -0.197 3.849 3.960 0.142 0.000 0.218 86 G HA3 -0.197 3.849 3.960 0.142 0.000 0.218 86 G C 1.383 176.403 174.900 0.200 0.000 1.122 86 G CA 0.530 45.788 45.100 0.265 0.000 0.769 86 G HN 0.232 nan 8.290 nan 0.000 0.549 87 K N 0.294 120.788 120.400 0.157 0.000 2.356 87 K HA 0.122 4.528 4.320 0.142 0.000 0.195 87 K C 1.176 177.821 176.600 0.076 0.000 1.037 87 K CA 0.168 56.517 56.287 0.102 0.000 1.014 87 K CB 0.188 32.731 32.500 0.071 0.000 0.815 87 K HN 0.181 nan 8.250 nan 0.000 0.507 88 N N -0.456 118.309 118.700 0.109 0.000 2.273 88 N HA 0.130 4.955 4.740 0.142 0.000 0.192 88 N C -0.355 174.996 175.510 -0.265 0.000 1.132 88 N CA 0.181 53.202 53.050 -0.048 0.000 0.887 88 N CB 0.607 39.075 38.487 -0.032 0.000 1.048 88 N HN -0.004 nan 8.380 nan 0.000 0.490 89 F N 0.254 120.237 119.950 0.055 0.000 2.577 89 F HA 0.254 4.866 4.527 0.141 0.000 0.318 89 F C 0.179 176.061 175.800 0.135 0.000 1.065 89 F CA -1.342 56.709 58.000 0.085 0.000 0.929 89 F CB 1.506 40.546 39.000 0.067 0.000 1.237 89 F HN -0.285 nan 8.300 nan 0.000 0.468 90 D N 2.783 123.390 120.400 0.344 0.000 2.402 90 D HA 0.191 4.916 4.640 0.142 0.000 0.235 90 D C 0.082 176.653 176.300 0.452 0.000 1.226 90 D CA 0.353 54.546 54.000 0.321 0.000 0.918 90 D CB 0.323 41.286 40.800 0.271 0.000 1.043 90 D HN 0.497 nan 8.370 nan 0.000 0.506 91 L N 2.790 124.252 121.223 0.398 0.000 2.818 91 L HA 0.057 4.483 4.340 0.142 0.000 0.243 91 L C 2.021 179.092 176.870 0.335 0.000 1.185 91 L CA -0.137 54.987 54.840 0.474 0.000 0.988 91 L CB -0.056 42.209 42.059 0.344 0.000 1.292 91 L HN 0.295 nan 8.230 nan 0.000 0.519 92 S N -1.618 114.229 115.700 0.244 0.000 2.447 92 S HA -0.131 4.424 4.470 0.142 0.000 0.233 92 S C 1.210 175.687 174.600 -0.204 0.000 1.006 92 S CA 0.771 58.995 58.200 0.040 0.000 0.957 92 S CB -0.275 62.956 63.200 0.051 0.000 0.773 92 S HN 0.497 nan 8.310 nan 0.000 0.507 93 H N -0.770 118.350 119.070 0.083 0.000 2.505 93 H HA 0.353 4.994 4.556 0.142 0.000 0.260 93 H C -1.425 173.770 175.328 -0.221 0.000 1.168 93 H CA -0.442 55.565 56.048 -0.069 0.000 0.945 93 H CB -0.075 29.616 29.762 -0.119 0.000 1.800 93 H HN 0.438 nan 8.280 nan 0.000 0.586 94 W N 2.031 123.412 121.300 0.134 0.000 2.936 94 W HA 0.329 5.060 4.660 0.118 0.000 0.338 94 W C -0.314 176.213 176.519 0.014 0.000 1.121 94 W CA -0.968 56.438 57.345 0.103 0.000 1.209 94 W CB 1.688 31.225 29.460 0.128 0.000 1.420 94 W HN 0.001 nan 8.180 nan 0.000 0.516 95 K N 1.198 121.739 120.400 0.235 0.000 2.221 95 K HA 0.881 5.287 4.320 0.142 0.000 0.243 95 K C -1.632 174.987 176.600 0.031 0.000 0.968 95 K CA -1.031 55.294 56.287 0.064 0.000 0.846 95 K CB 2.225 34.712 32.500 -0.021 0.000 1.141 95 K HN 0.422 nan 8.250 nan 0.000 0.434 96 L N 1.482 122.637 121.223 -0.114 0.000 2.313 96 L HA 0.301 4.726 4.340 0.142 0.000 0.283 96 L C -1.092 175.682 176.870 -0.160 0.000 1.013 96 L CA -0.034 54.699 54.840 -0.180 0.000 0.816 96 L CB 1.607 43.404 42.059 -0.436 0.000 1.236 96 L HN 0.690 nan 8.230 nan 0.000 0.419 97 Q N 5.409 125.148 119.800 -0.101 0.000 2.271 97 Q HA 0.589 5.015 4.340 0.142 0.000 0.258 97 Q C -1.246 174.695 176.000 -0.097 0.000 0.936 97 Q CA -0.527 55.212 55.803 -0.105 0.000 0.909 97 Q CB 2.281 30.961 28.738 -0.096 0.000 1.253 97 Q HN 0.622 nan 8.270 nan 0.000 0.440 98 L N 3.622 124.765 121.223 -0.134 0.000 2.322 98 L HA 0.489 4.915 4.340 0.142 0.000 0.269 98 L C -1.840 174.871 176.870 -0.265 0.000 1.012 98 L CA -1.986 52.731 54.840 -0.205 0.000 0.815 98 L CB 1.983 43.909 42.059 -0.221 0.000 1.295 98 L HN 0.512 nan 8.230 nan 0.000 0.438 99 P HA 0.065 nan 4.420 nan 0.000 0.263 99 P C -0.764 176.332 177.300 -0.341 0.000 1.448 99 P CA -0.209 62.691 63.100 -0.333 0.000 0.983 99 P CB -0.094 31.430 31.700 -0.294 0.000 1.481 100 D N 0.091 120.252 120.400 -0.399 0.000 2.369 100 D HA -0.001 4.724 4.640 0.142 0.000 0.241 100 D C 1.291 177.575 176.300 -0.028 0.000 1.271 100 D CA -0.238 53.706 54.000 -0.094 0.000 0.942 100 D CB 0.664 41.485 40.800 0.036 0.000 1.129 100 D HN -0.066 nan 8.370 nan 0.000 0.476 101 A N 1.039 123.881 122.820 0.037 0.000 1.978 101 A HA -0.254 4.152 4.320 0.142 0.000 0.220 101 A C 1.620 179.207 177.584 0.006 0.000 1.170 101 A CA 1.691 53.744 52.037 0.027 0.000 0.636 101 A CB -0.851 18.176 19.000 0.045 0.000 0.810 101 A HN 0.695 nan 8.150 nan 0.000 0.448 102 N N -0.539 118.164 118.700 0.004 0.000 2.268 102 N HA 0.134 4.959 4.740 0.142 0.000 0.204 102 N C 0.055 175.548 175.510 -0.029 0.000 1.124 102 N CA 0.750 53.796 53.050 -0.006 0.000 0.838 102 N CB 0.070 38.560 38.487 0.005 0.000 0.994 102 N HN 0.484 nan 8.380 nan 0.000 0.489 103 T N -2.432 112.093 114.554 -0.048 0.000 3.549 103 T HA -0.250 4.185 4.350 0.142 0.000 0.398 103 T C 0.114 174.767 174.700 -0.077 0.000 0.766 103 T CA 0.416 62.471 62.100 -0.075 0.000 2.007 103 T CB -2.725 66.105 68.868 -0.064 0.000 1.727 103 T HN 0.122 nan 8.240 nan 0.000 0.693 104 T N 2.539 117.049 114.554 -0.073 0.000 2.932 104 T HA 0.311 4.747 4.350 0.142 0.000 0.312 104 T C 0.554 175.188 174.700 -0.111 0.000 1.071 104 T CA -0.168 61.889 62.100 -0.071 0.000 1.128 104 T CB 0.646 69.493 68.868 -0.036 0.000 0.984 104 T HN 0.663 nan 8.240 nan 0.000 0.549 105 E N 1.584 121.712 120.200 -0.120 0.000 2.199 105 E HA 0.423 4.858 4.350 0.142 0.000 0.269 105 E C -0.672 175.810 176.600 -0.198 0.000 0.899 105 E CA -0.861 55.447 56.400 -0.153 0.000 0.772 105 E CB 1.518 31.144 29.700 -0.123 0.000 1.155 105 E HN 0.309 nan 8.360 nan 0.000 0.408 106 I N 2.355 122.758 120.570 -0.279 0.000 2.354 106 I HA 0.123 4.379 4.170 0.142 0.000 0.292 106 I C 0.813 176.802 176.117 -0.213 0.000 0.989 106 I CA -0.637 60.456 61.300 -0.345 0.000 1.188 106 I CB 1.054 38.635 38.000 -0.697 0.000 1.342 106 I HN 0.496 nan 8.210 nan 0.000 0.457 107 S N 4.049 119.665 115.700 -0.141 0.000 2.589 107 S HA 0.161 4.716 4.470 0.142 0.000 0.265 107 S C 1.236 175.807 174.600 -0.050 0.000 1.342 107 S CA -0.338 57.813 58.200 -0.081 0.000 1.005 107 S CB 0.955 64.120 63.200 -0.058 0.000 0.909 107 S HN 0.587 nan 8.310 nan 0.000 0.555 108 S N 1.861 117.548 115.700 -0.022 0.000 2.365 108 S HA -0.143 4.413 4.470 0.142 0.000 0.225 108 S C 2.278 176.891 174.600 0.021 0.000 1.039 108 S CA 1.313 59.521 58.200 0.014 0.000 1.033 108 S CB -1.190 61.996 63.200 -0.023 0.000 0.887 108 S HN 0.949 nan 8.310 nan 0.000 0.447 109 A N 2.641 125.461 122.820 0.000 0.000 1.902 109 A HA -0.151 4.254 4.320 0.142 0.000 0.217 109 A C 1.961 179.569 177.584 0.039 0.000 1.181 109 A CA 1.595 53.642 52.037 0.016 0.000 0.623 109 A CB -0.665 18.337 19.000 0.003 0.000 0.818 109 A HN 0.441 nan 8.150 nan 0.000 0.443 110 N N 0.009 118.725 118.700 0.027 0.000 2.244 110 N HA -0.037 4.789 4.740 0.142 0.000 0.183 110 N C 1.644 177.223 175.510 0.116 0.000 1.016 110 N CA 0.989 54.074 53.050 0.058 0.000 0.866 110 N CB -0.429 38.071 38.487 0.022 0.000 0.980 110 N HN 0.515 nan 8.380 nan 0.000 0.430 111 L N 0.149 121.424 121.223 0.086 0.000 2.046 111 L HA -0.091 4.335 4.340 0.142 0.000 0.208 111 L C 2.393 179.377 176.870 0.189 0.000 1.077 111 L CA 1.427 56.364 54.840 0.162 0.000 0.747 111 L CB -0.838 41.288 42.059 0.112 0.000 0.896 111 L HN 0.198 nan 8.230 nan 0.000 0.432 112 G N -0.285 108.598 108.800 0.140 0.000 2.422 112 G HA2 -0.178 3.868 3.960 0.142 0.000 0.218 112 G HA3 -0.178 3.868 3.960 0.142 0.000 0.218 112 G C 1.593 176.562 174.900 0.115 0.000 1.140 112 G CA 0.286 45.463 45.100 0.129 0.000 0.775 112 G HN 0.243 nan 8.290 nan 0.000 0.545 113 L N -0.076 121.212 121.223 0.109 0.000 2.465 113 L HA 0.229 4.655 4.340 0.142 0.000 0.224 113 L C 1.898 178.834 176.870 0.110 0.000 1.145 113 L CA 0.726 55.624 54.840 0.096 0.000 0.834 113 L CB 0.186 42.296 42.059 0.085 0.000 0.944 113 L HN 0.396 nan 8.230 nan 0.000 0.451 114 G N -1.643 107.247 108.800 0.150 0.000 2.145 114 G HA2 -0.301 3.745 3.960 0.142 0.000 0.145 114 G HA3 -0.301 3.745 3.960 0.142 0.000 0.145 114 G C 0.000 175.002 174.900 0.170 0.000 1.017 114 G CA -0.524 44.662 45.100 0.144 0.000 0.682 114 G HN 0.151 nan 8.290 nan 0.000 0.504 115 Y N 1.565 121.943 120.300 0.129 0.000 2.895 115 Y HA 0.415 5.050 4.550 0.142 0.000 0.334 115 Y C 0.541 176.585 175.900 0.240 0.000 1.261 115 Y CA 1.686 59.874 58.100 0.147 0.000 1.560 115 Y CB 0.777 39.302 38.460 0.107 0.000 1.253 115 Y HN 0.343 nan 8.280 nan 0.000 0.582 116 T N 4.898 119.040 114.554 -0.685 0.000 2.932 116 T HA 0.663 5.098 4.350 0.142 0.000 0.318 116 T C -1.244 173.094 174.700 -0.602 0.000 1.265 116 T CA 0.000 61.827 62.100 -0.456 0.000 1.036 116 T CB 0.655 69.434 68.868 -0.148 0.000 1.209 116 T HN 1.039 nan 8.240 nan 0.000 0.484 117 S N 2.409 117.951 115.700 -0.262 0.000 2.703 117 S HA 0.293 4.849 4.470 0.142 0.000 0.273 117 S C 0.980 175.568 174.600 -0.020 0.000 1.178 117 S CA -0.165 57.955 58.200 -0.133 0.000 0.838 117 S CB 0.983 64.191 63.200 0.014 0.000 1.178 117 S HN 0.922 nan 8.310 nan 0.000 0.494 118 Q N -0.163 119.535 119.800 -0.169 0.000 2.297 118 Q HA -0.141 4.285 4.340 0.142 0.000 0.208 118 Q C 0.710 176.805 176.000 0.159 0.000 0.981 118 Q CA 1.753 57.420 55.803 -0.227 0.000 0.876 118 Q CB -0.795 27.671 28.738 -0.453 0.000 0.921 118 Q HN 0.794 nan 8.270 nan 0.000 0.446 119 Y N -0.765 119.837 120.300 0.504 0.000 2.510 119 Y HA 0.294 4.929 4.550 0.143 0.000 0.273 119 Y C -0.090 176.121 175.900 0.518 0.000 1.119 119 Y CA -0.355 58.093 58.100 0.579 0.000 1.286 119 Y CB 0.561 39.291 38.460 0.450 0.000 1.061 119 Y HN 0.165 nan 8.280 nan 0.000 0.542 120 F N 1.209 121.371 119.950 0.353 0.000 3.055 120 F HA 0.426 5.036 4.527 0.139 0.000 0.358 120 F C -1.549 174.262 175.800 0.019 0.000 1.262 120 F CA -1.650 56.372 58.000 0.037 0.000 1.172 120 F CB 0.384 39.489 39.000 0.175 0.000 1.503 120 F HN -0.061 nan 8.300 nan 0.000 0.621 121 Y N 1.080 121.024 120.300 -0.593 0.000 2.689 121 Y HA 0.696 5.334 4.550 0.146 0.000 0.333 121 Y C -1.363 174.250 175.900 -0.477 0.000 1.208 121 Y CA -1.442 56.388 58.100 -0.450 0.000 1.055 121 Y CB 0.973 39.284 38.460 -0.247 0.000 1.304 121 Y HN 0.232 nan 8.280 nan 0.000 0.455 122 T N 2.706 117.178 114.554 -0.137 0.000 2.743 122 T HA 0.195 4.631 4.350 0.142 0.000 0.293 122 T C -0.641 174.091 174.700 0.053 0.000 0.945 122 T CA -0.147 61.875 62.100 -0.130 0.000 1.030 122 T CB 0.559 69.388 68.868 -0.064 0.000 0.912 122 T HN 0.615 nan 8.240 nan 0.000 0.483 123 D N 1.275 121.663 120.400 -0.020 0.000 2.433 123 D HA 0.156 4.882 4.640 0.142 0.000 0.255 123 D C 1.786 178.117 176.300 0.051 0.000 1.226 123 D CA -0.256 53.800 54.000 0.094 0.000 1.015 123 D CB 1.010 41.835 40.800 0.041 0.000 1.091 123 D HN 0.524 nan 8.370 nan 0.000 0.527 124 T N -1.977 112.608 114.554 0.052 0.000 2.881 124 T HA -0.196 4.239 4.350 0.142 0.000 0.270 124 T C 0.911 175.636 174.700 0.041 0.000 1.068 124 T CA 1.368 63.487 62.100 0.033 0.000 1.131 124 T CB -0.217 68.664 68.868 0.022 0.000 0.871 124 T HN 0.449 nan 8.240 nan 0.000 0.479 125 D N 0.689 121.129 120.400 0.067 0.000 2.328 125 D HA 0.256 4.981 4.640 0.142 0.000 0.226 125 D C 1.633 178.016 176.300 0.139 0.000 1.066 125 D CA 0.446 54.510 54.000 0.107 0.000 0.861 125 D CB -0.739 40.162 40.800 0.169 0.000 0.912 125 D HN 0.599 nan 8.370 nan 0.000 0.521 126 G N -0.378 108.469 108.800 0.079 0.000 2.179 126 G HA2 -0.221 3.824 3.960 0.142 0.000 0.260 126 G HA3 -0.221 3.824 3.960 0.142 0.000 0.260 126 G C 0.565 175.501 174.900 0.060 0.000 0.977 126 G CA 0.163 45.304 45.100 0.070 0.000 0.641 126 G HN 0.854 nan 8.290 nan 0.000 0.533 127 A N 0.345 123.146 122.820 -0.033 0.000 2.462 127 A HA 0.635 5.041 4.320 0.142 0.000 0.243 127 A C 0.717 178.101 177.584 -0.333 0.000 1.076 127 A CA 0.830 52.684 52.037 -0.304 0.000 0.773 127 A CB 0.276 18.878 19.000 -0.662 0.000 1.010 127 A HN 1.333 nan 8.150 nan 0.000 0.493 128 M N 3.001 122.344 119.600 -0.428 0.000 2.251 128 M HA 0.217 4.783 4.480 0.142 0.000 0.346 128 M C -0.718 175.065 176.300 -0.861 0.000 1.499 128 M CA 0.710 55.527 55.300 -0.806 0.000 1.128 128 M CB -0.130 31.755 32.600 -1.193 0.000 1.809 128 M HN 0.634 nan 8.290 nan 0.000 0.464 129 T N 6.331 120.250 114.554 -1.058 0.000 2.792 129 T HA 0.544 4.979 4.350 0.142 0.000 0.280 129 T C -1.127 173.050 174.700 -0.872 0.000 0.990 129 T CA -0.254 61.317 62.100 -0.882 0.000 0.960 129 T CB 0.503 68.713 68.868 -1.098 0.000 0.939 129 T HN 0.453 nan 8.240 nan 0.000 0.439 130 F N 2.307 122.119 119.950 -0.230 0.000 2.426 130 F HA 0.555 5.174 4.527 0.153 0.000 0.348 130 F C -0.395 175.502 175.800 0.163 0.000 1.124 130 F CA -1.058 56.965 58.000 0.038 0.000 1.008 130 F CB 1.243 40.274 39.000 0.051 0.000 1.139 130 F HN 0.578 nan 8.300 nan 0.000 0.452 131 W N 4.405 125.876 121.300 0.286 0.000 2.587 131 W HA 0.794 5.540 4.660 0.144 0.000 0.324 131 W C -1.604 175.135 176.519 0.368 0.000 1.040 131 W CA -1.005 56.512 57.345 0.287 0.000 1.222 131 W CB 1.688 31.325 29.460 0.296 0.000 1.381 131 W HN 0.619 nan 8.180 nan 0.000 0.483 132 A N 7.936 130.359 122.820 -0.662 0.000 2.427 132 A HA 0.709 5.114 4.320 0.142 0.000 0.298 132 A C -2.921 174.106 177.584 -0.928 0.000 1.036 132 A CA -1.489 50.137 52.037 -0.685 0.000 0.701 132 A CB 1.881 20.750 19.000 -0.219 0.000 1.250 132 A HN 0.380 nan 8.150 nan 0.000 0.412 133 P HA 0.237 nan 4.420 nan 0.000 0.282 133 P C 0.951 178.157 177.300 -0.157 0.000 1.249 133 P CA -0.050 62.807 63.100 -0.404 0.000 0.806 133 P CB 1.138 32.718 31.700 -0.201 0.000 0.984 134 T N -2.545 111.976 114.554 -0.056 0.000 3.007 134 T HA -0.113 4.323 4.350 0.142 0.000 0.270 134 T C 1.261 175.978 174.700 0.028 0.000 1.107 134 T CA 1.755 63.856 62.100 0.002 0.000 1.118 134 T CB -1.507 67.378 68.868 0.029 0.000 0.889 134 T HN 0.517 nan 8.240 nan 0.000 0.506 135 T N -1.108 113.462 114.554 0.027 0.000 3.129 135 T HA 0.389 4.825 4.350 0.142 0.000 0.251 135 T C 1.206 175.927 174.700 0.034 0.000 1.117 135 T CA -0.141 61.984 62.100 0.042 0.000 1.034 135 T CB -0.411 68.495 68.868 0.063 0.000 0.968 135 T HN 0.511 nan 8.240 nan 0.000 0.526 136 G N 0.585 109.390 108.800 0.008 0.000 2.636 136 G HA2 0.469 4.514 3.960 0.142 0.000 0.246 136 G HA3 0.469 4.514 3.960 0.142 0.000 0.246 136 G C 0.503 175.404 174.900 0.000 0.000 1.216 136 G CA -0.411 44.684 45.100 -0.008 0.000 0.854 136 G HN 0.521 nan 8.290 nan 0.000 0.572 137 G N -0.644 108.147 108.800 -0.016 0.000 2.554 137 G HA2 0.474 4.520 3.960 0.142 0.000 0.238 137 G HA3 0.474 4.520 3.960 0.142 0.000 0.238 137 G C 0.384 175.280 174.900 -0.007 0.000 1.259 137 G CA 0.676 45.768 45.100 -0.012 0.000 0.843 137 G HN 1.045 nan 8.290 nan 0.000 0.582 138 T N -1.634 112.922 114.554 0.003 0.000 2.887 138 T HA 0.659 5.095 4.350 0.142 0.000 0.288 138 T C 0.539 175.239 174.700 -0.000 0.000 1.021 138 T CA -0.154 61.959 62.100 0.022 0.000 1.000 138 T CB 1.507 70.397 68.868 0.037 0.000 1.034 138 T HN 0.853 nan 8.240 nan 0.000 0.467 139 T N 0.017 114.569 114.554 -0.003 0.000 2.748 139 T HA 0.453 4.888 4.350 0.142 0.000 0.304 139 T C 1.914 176.605 174.700 -0.016 0.000 1.041 139 T CA -0.268 61.815 62.100 -0.028 0.000 1.033 139 T CB 0.079 68.913 68.868 -0.057 0.000 0.995 139 T HN 1.007 nan 8.240 nan 0.000 0.536 140 A N 1.243 124.048 122.820 -0.025 0.000 1.978 140 A HA -0.090 4.315 4.320 0.142 0.000 0.220 140 A C 1.878 179.456 177.584 -0.010 0.000 1.170 140 A CA 1.275 53.300 52.037 -0.019 0.000 0.636 140 A CB -0.610 18.375 19.000 -0.025 0.000 0.810 140 A HN 0.859 nan 8.150 nan 0.000 0.448 141 N N -0.845 117.856 118.700 0.001 0.000 2.291 141 N HA 0.145 4.970 4.740 0.142 0.000 0.244 141 N C -0.614 174.926 175.510 0.050 0.000 1.216 141 N CA 0.224 53.286 53.050 0.020 0.000 0.879 141 N CB 0.874 39.378 38.487 0.028 0.000 1.167 141 N HN 0.276 nan 8.380 nan 0.000 0.515 142 S N -0.184 115.546 115.700 0.051 0.000 2.542 142 S HA 0.301 4.857 4.470 0.142 0.000 0.293 142 S C 0.948 175.545 174.600 -0.004 0.000 1.089 142 S CA -0.531 57.729 58.200 0.100 0.000 0.961 142 S CB 1.264 64.612 63.200 0.247 0.000 1.062 142 S HN 0.199 nan 8.310 nan 0.000 0.483 143 S N 2.357 117.954 115.700 -0.172 0.000 2.593 143 S HA 0.249 4.805 4.470 0.142 0.000 0.217 143 S C -0.281 174.108 174.600 -0.353 0.000 0.966 143 S CA 0.127 58.109 58.200 -0.364 0.000 0.914 143 S CB -0.349 62.472 63.200 -0.631 0.000 0.776 143 S HN 0.628 nan 8.310 nan 0.000 0.523 144 Y N 2.056 122.438 120.300 0.136 0.000 2.446 144 Y HA 0.649 5.284 4.550 0.142 0.000 0.345 144 Y C -2.634 173.401 175.900 0.225 0.000 0.984 144 Y CA -3.102 55.068 58.100 0.117 0.000 1.058 144 Y CB 1.394 39.825 38.460 -0.049 0.000 1.220 144 Y HN -0.014 nan 8.280 nan 0.000 0.455 145 P HA 0.419 nan 4.420 nan 0.000 0.279 145 P C -1.107 176.336 177.300 0.238 0.000 1.252 145 P CA -0.641 62.564 63.100 0.174 0.000 0.811 145 P CB 1.755 33.486 31.700 0.052 0.000 1.035 146 R N -0.854 119.721 120.500 0.125 0.000 2.707 146 R HA 0.663 5.088 4.340 0.142 0.000 0.272 146 R C -1.500 174.811 176.300 0.017 0.000 1.011 146 R CA -0.833 55.339 56.100 0.121 0.000 0.893 146 R CB 1.065 31.417 30.300 0.087 0.000 1.233 146 R HN 0.304 nan 8.270 nan 0.000 0.464 147 S N 1.056 116.798 115.700 0.070 0.000 2.667 147 S HA 0.297 4.852 4.470 0.142 0.000 0.304 147 S C -1.202 173.492 174.600 0.155 0.000 1.135 147 S CA -0.454 57.845 58.200 0.165 0.000 1.125 147 S CB 0.553 63.962 63.200 0.347 0.000 0.996 147 S HN 0.637 nan 8.310 nan 0.000 0.474 148 E N 4.399 124.633 120.200 0.057 0.000 2.335 148 E HA 0.370 4.806 4.350 0.142 0.000 0.280 148 E C -1.313 175.272 176.600 -0.025 0.000 0.918 148 E CA -0.658 55.680 56.400 -0.103 0.000 0.765 148 E CB 1.201 30.836 29.700 -0.108 0.000 1.218 148 E HN 0.580 nan 8.360 nan 0.000 0.425 149 L N 3.004 124.189 121.223 -0.063 0.000 2.371 149 L HA 0.455 4.881 4.340 0.142 0.000 0.272 149 L C 0.388 177.433 176.870 0.291 0.000 1.124 149 L CA -0.413 54.460 54.840 0.055 0.000 0.816 149 L CB 0.668 42.572 42.059 -0.258 0.000 1.129 149 L HN 0.297 nan 8.230 nan 0.000 0.448 150 R N 3.512 124.273 120.500 0.436 0.000 2.451 150 R HA 0.210 4.635 4.340 0.142 0.000 0.307 150 R C -0.735 175.809 176.300 0.406 0.000 0.965 150 R CA -0.571 55.759 56.100 0.382 0.000 0.865 150 R CB 1.485 31.815 30.300 0.050 0.000 1.174 150 R HN 0.701 nan 8.270 nan 0.000 0.455 151 E N 4.687 125.091 120.200 0.339 0.000 2.376 151 E HA 0.034 4.469 4.350 0.142 0.000 0.266 151 E C -0.616 175.945 176.600 -0.065 0.000 1.009 151 E CA 0.190 56.505 56.400 -0.142 0.000 0.902 151 E CB 0.583 30.239 29.700 -0.074 0.000 0.972 151 E HN 0.351 nan 8.360 nan 0.000 0.439 152 M N 6.741 126.293 119.600 -0.081 0.000 2.016 152 M HA 0.141 4.706 4.480 0.142 0.000 0.315 152 M C 0.715 177.076 176.300 0.102 0.000 0.930 152 M CA -0.309 54.981 55.300 -0.016 0.000 0.899 152 M CB 0.990 33.577 32.600 -0.022 0.000 1.401 152 M HN 0.703 nan 8.290 nan 0.000 0.386 153 L N 0.669 121.948 121.223 0.093 0.000 2.043 153 L HA -0.162 4.263 4.340 0.142 0.000 0.212 153 L C 0.852 177.835 176.870 0.189 0.000 1.075 153 L CA 1.476 56.384 54.840 0.113 0.000 0.752 153 L CB -0.165 41.923 42.059 0.048 0.000 0.891 153 L HN 0.607 nan 8.230 nan 0.000 0.432 154 D N -1.151 119.310 120.400 0.102 0.000 2.453 154 D HA 0.185 4.911 4.640 0.142 0.000 0.238 154 D C -1.933 174.375 176.300 0.013 0.000 1.088 154 D CA -2.242 51.800 54.000 0.070 0.000 0.854 154 D CB 1.757 42.574 40.800 0.028 0.000 1.076 154 D HN -0.176 nan 8.370 nan 0.000 0.533 155 P HA -0.092 nan 4.420 nan 0.000 0.223 155 P C 0.937 178.204 177.300 -0.055 0.000 1.144 155 P CA 0.853 63.910 63.100 -0.072 0.000 0.783 155 P CB 0.241 31.855 31.700 -0.145 0.000 0.771 156 S N -3.375 112.302 115.700 -0.040 0.000 2.540 156 S HA 0.164 4.720 4.470 0.142 0.000 0.218 156 S C 0.584 175.162 174.600 -0.036 0.000 0.977 156 S CA -0.271 57.907 58.200 -0.036 0.000 0.918 156 S CB -0.603 62.582 63.200 -0.026 0.000 0.806 156 S HN -0.048 nan 8.310 nan 0.000 0.496 157 N N 1.278 119.954 118.700 -0.039 0.000 2.629 157 N HA 0.178 5.003 4.740 0.142 0.000 0.277 157 N C 0.266 175.737 175.510 -0.065 0.000 1.188 157 N CA 0.213 53.235 53.050 -0.047 0.000 0.835 157 N CB 1.605 40.072 38.487 -0.032 0.000 1.420 157 N HN 0.101 nan 8.380 nan 0.000 0.542 158 S N 2.248 117.892 115.700 -0.093 0.000 2.547 158 S HA -0.026 4.530 4.470 0.142 0.000 0.235 158 S C 0.999 175.515 174.600 -0.139 0.000 0.980 158 S CA 0.625 58.739 58.200 -0.143 0.000 0.941 158 S CB -0.106 62.984 63.200 -0.182 0.000 0.763 158 S HN 0.553 nan 8.310 nan 0.000 0.532 159 K N 0.830 121.175 120.400 -0.093 0.000 2.487 159 K HA 0.198 4.604 4.320 0.142 0.000 0.192 159 K C -0.417 176.146 176.600 -0.061 0.000 1.027 159 K CA 0.071 56.312 56.287 -0.076 0.000 1.054 159 K CB 0.251 32.716 32.500 -0.058 0.000 0.824 159 K HN 0.257 nan 8.250 nan 0.000 0.510 160 V N 2.733 122.616 119.914 -0.053 0.000 2.368 160 V HA 0.142 4.348 4.120 0.142 0.000 0.266 160 V C -0.506 175.570 176.094 -0.029 0.000 1.045 160 V CA -0.539 61.743 62.300 -0.030 0.000 0.899 160 V CB 0.509 32.326 31.823 -0.011 0.000 1.006 160 V HN 0.270 nan 8.190 nan 0.000 0.470 161 N N 3.579 122.259 118.700 -0.034 0.000 2.571 161 N HA 0.619 5.444 4.740 0.142 0.000 0.273 161 N C -1.013 174.477 175.510 -0.033 0.000 1.340 161 N CA -0.931 52.080 53.050 -0.065 0.000 0.789 161 N CB 1.850 40.260 38.487 -0.128 0.000 1.514 161 N HN 0.693 nan 8.380 nan 0.000 0.499 162 W N -0.185 121.056 121.300 -0.099 0.000 2.415 162 W HA 0.818 5.521 4.660 0.070 0.000 0.355 162 W C -0.157 176.335 176.519 -0.046 0.000 1.161 162 W CA -0.969 56.276 57.345 -0.167 0.000 1.315 162 W CB -0.005 29.211 29.460 -0.408 0.000 1.261 162 W HN 0.500 nan 8.180 nan 0.000 0.636 163 G N -0.004 108.970 108.800 0.290 0.000 2.820 163 G HA2 0.337 4.383 3.960 0.142 0.000 0.291 163 G HA3 0.337 4.383 3.960 0.142 0.000 0.291 163 G C 0.255 175.444 174.900 0.482 0.000 1.323 163 G CA -0.690 44.628 45.100 0.363 0.000 1.055 163 G HN 0.839 nan 8.290 nan 0.000 0.520 164 W N -0.657 120.901 121.300 0.429 0.000 2.425 164 W HA 0.077 4.813 4.660 0.127 0.000 0.277 164 W C 0.186 176.895 176.519 0.316 0.000 1.231 164 W CA 0.029 57.590 57.345 0.361 0.000 1.248 164 W CB -0.402 29.234 29.460 0.293 0.000 1.117 164 W HN 0.346 nan 8.180 nan 0.000 0.568 165 Q N 0.904 120.342 119.800 -0.604 0.000 2.306 165 Q HA 0.458 4.884 4.340 0.142 0.000 0.241 165 Q C 0.664 176.622 176.000 -0.071 0.000 0.948 165 Q CA 0.712 56.139 55.803 -0.627 0.000 0.886 165 Q CB 1.294 29.520 28.738 -0.852 0.000 1.227 165 Q HN 0.242 nan 8.270 nan 0.000 0.457 166 G N 0.729 109.448 108.800 -0.135 0.000 2.660 166 G HA2 -0.198 3.848 3.960 0.142 0.000 0.215 166 G HA3 -0.198 3.848 3.960 0.142 0.000 0.215 166 G C -0.836 173.893 174.900 -0.284 0.000 1.345 166 G CA -0.646 44.343 45.100 -0.184 0.000 0.877 166 G HN 0.553 nan 8.290 nan 0.000 0.549 167 T N 0.907 115.149 114.554 -0.519 0.000 2.807 167 T HA 0.696 5.131 4.350 0.142 0.000 0.279 167 T C -0.826 173.408 174.700 -0.776 0.000 0.993 167 T CA -0.283 61.544 62.100 -0.455 0.000 0.970 167 T CB 1.284 70.006 68.868 -0.244 0.000 0.950 167 T HN 0.726 nan 8.240 nan 0.000 0.441 168 H N 0.768 119.733 119.070 -0.175 0.000 2.924 168 H HA 0.531 5.165 4.556 0.129 0.000 0.333 168 H C -0.603 174.640 175.328 -0.141 0.000 0.979 168 H CA -0.613 55.187 56.048 -0.413 0.000 1.326 168 H CB 1.415 30.553 29.762 -1.040 0.000 1.600 168 H HN 0.442 nan 8.280 nan 0.000 0.520 169 T N 3.724 118.208 114.554 -0.117 0.000 2.879 169 T HA 0.359 4.794 4.350 0.142 0.000 0.290 169 T C -0.509 173.969 174.700 -0.371 0.000 0.993 169 T CA -0.731 61.305 62.100 -0.107 0.000 0.975 169 T CB 1.241 70.030 68.868 -0.133 0.000 0.981 169 T HN 0.489 nan 8.240 nan 0.000 0.439 170 M N 3.518 122.764 119.600 -0.590 0.000 2.311 170 M HA 0.556 5.121 4.480 0.142 0.000 0.325 170 M C -1.336 174.811 176.300 -0.254 0.000 1.061 170 M CA -0.525 54.388 55.300 -0.646 0.000 0.957 170 M CB 1.046 32.937 32.600 -1.182 0.000 1.646 170 M HN 0.367 nan 8.290 nan 0.000 0.434 171 K N 5.264 125.588 120.400 -0.127 0.000 2.324 171 K HA 0.744 5.149 4.320 0.142 0.000 0.253 171 K C -1.595 175.016 176.600 0.017 0.000 0.932 171 K CA -0.811 55.452 56.287 -0.040 0.000 0.799 171 K CB 2.146 34.633 32.500 -0.022 0.000 1.154 171 K HN 0.646 nan 8.250 nan 0.000 0.425 172 L N -1.165 120.085 121.223 0.045 0.000 2.469 172 L HA 0.684 5.109 4.340 0.142 0.000 0.256 172 L C -0.791 176.152 176.870 0.122 0.000 1.006 172 L CA -0.655 54.239 54.840 0.092 0.000 0.832 172 L CB 1.982 44.088 42.059 0.079 0.000 1.421 172 L HN 0.568 nan 8.230 nan 0.000 0.410 173 S N -0.597 115.191 115.700 0.146 0.000 2.526 173 S HA 1.050 5.605 4.470 0.142 0.000 0.293 173 S C -0.282 174.401 174.600 0.138 0.000 1.092 173 S CA 0.018 58.304 58.200 0.143 0.000 0.980 173 S CB 1.516 64.790 63.200 0.123 0.000 1.048 173 S HN 1.682 nan 8.310 nan 0.000 0.483 174 G N 1.110 109.875 108.800 -0.059 0.000 2.489 174 G HA2 0.706 4.752 3.960 0.142 0.000 0.305 174 G HA3 0.706 4.752 3.960 0.142 0.000 0.305 174 G C -2.070 172.319 174.900 -0.851 0.000 1.311 174 G CA -0.883 44.081 45.100 -0.226 0.000 0.813 174 G HN 1.071 nan 8.290 nan 0.000 0.480 175 K N -1.452 118.568 120.400 -0.633 0.000 2.575 175 K HA 0.726 5.131 4.320 0.142 0.000 0.279 175 K C -1.484 174.937 176.600 -0.297 0.000 0.969 175 K CA -0.833 55.077 56.287 -0.629 0.000 0.868 175 K CB 1.795 34.155 32.500 -0.234 0.000 1.457 175 K HN 0.422 nan 8.250 nan 0.000 0.426 176 T N 1.568 115.926 114.554 -0.326 0.000 2.771 176 T HA 0.258 4.693 4.350 0.142 0.000 0.281 176 T C 0.552 175.144 174.700 -0.181 0.000 0.982 176 T CA -0.684 61.192 62.100 -0.374 0.000 0.978 176 T CB 1.527 69.800 68.868 -0.990 0.000 0.930 176 T HN 0.443 nan 8.240 nan 0.000 0.447 177 V N 2.462 122.337 119.914 -0.065 0.000 2.795 177 V HA 0.227 4.432 4.120 0.142 0.000 0.243 177 V C 0.665 176.794 176.094 0.058 0.000 1.069 177 V CA 0.749 63.056 62.300 0.013 0.000 1.089 177 V CB 0.221 32.063 31.823 0.032 0.000 0.756 177 V HN 0.785 nan 8.190 nan 0.000 0.471 178 Q N -0.207 119.637 119.800 0.072 0.000 2.309 178 Q HA 0.574 4.999 4.340 0.142 0.000 0.273 178 Q C -1.952 174.112 176.000 0.107 0.000 1.040 178 Q CA -0.442 55.426 55.803 0.108 0.000 0.834 178 Q CB 2.302 31.127 28.738 0.146 0.000 1.345 178 Q HN 0.331 nan 8.270 nan 0.000 0.414 179 L N 4.127 125.419 121.223 0.115 0.000 2.322 179 L HA 0.710 5.136 4.340 0.142 0.000 0.269 179 L C -2.074 174.844 176.870 0.081 0.000 1.012 179 L CA -2.015 52.888 54.840 0.105 0.000 0.815 179 L CB 1.896 44.037 42.059 0.136 0.000 1.295 179 L HN 0.632 nan 8.230 nan 0.000 0.438 180 P HA 0.194 nan 4.420 nan 0.000 0.293 180 P C 0.156 177.478 177.300 0.038 0.000 1.304 180 P CA -0.452 62.672 63.100 0.039 0.000 0.767 180 P CB 0.823 32.525 31.700 0.003 0.000 1.247 181 S N -0.180 115.541 115.700 0.035 0.000 2.400 181 S HA -0.152 4.403 4.470 0.142 0.000 0.232 181 S C 1.932 176.544 174.600 0.020 0.000 1.025 181 S CA 2.013 60.232 58.200 0.032 0.000 0.993 181 S CB -1.067 62.154 63.200 0.034 0.000 0.808 181 S HN 0.736 nan 8.310 nan 0.000 0.478 182 S N 0.830 116.533 115.700 0.005 0.000 2.474 182 S HA 0.129 4.685 4.470 0.142 0.000 0.235 182 S C 1.603 176.196 174.600 -0.012 0.000 0.997 182 S CA 0.935 59.128 58.200 -0.012 0.000 0.949 182 S CB -0.760 62.411 63.200 -0.048 0.000 0.766 182 S HN 0.870 nan 8.310 nan 0.000 0.517 183 G N 0.950 109.755 108.800 0.008 0.000 2.198 183 G HA2 -0.297 3.748 3.960 0.142 0.000 0.260 183 G HA3 -0.297 3.748 3.960 0.142 0.000 0.260 183 G C -0.181 174.733 174.900 0.024 0.000 1.025 183 G CA 0.603 45.721 45.100 0.028 0.000 0.769 183 G HN 0.818 nan 8.290 nan 0.000 0.507 184 K N 0.026 120.422 120.400 -0.006 0.000 2.553 184 K HA 0.675 5.081 4.320 0.142 0.000 0.250 184 K C -0.045 176.512 176.600 -0.073 0.000 0.953 184 K CA -1.082 55.187 56.287 -0.030 0.000 0.800 184 K CB 1.388 33.834 32.500 -0.090 0.000 1.243 184 K HN 0.613 nan 8.250 nan 0.000 0.435 185 I N 0.937 121.507 120.570 0.000 0.000 3.074 185 I HA 0.577 4.832 4.170 0.142 0.000 0.310 185 I C -1.168 174.935 176.117 -0.023 0.000 1.153 185 I CA -1.325 59.938 61.300 -0.062 0.000 0.993 185 I CB 2.115 40.111 38.000 -0.008 0.000 1.237 185 I HN 0.469 nan 8.210 nan 0.000 0.443 186 I N 3.274 123.817 120.570 -0.045 0.000 2.378 186 I HA 0.278 4.533 4.170 0.142 0.000 0.291 186 I C 0.808 176.966 176.117 0.069 0.000 0.992 186 I CA -0.620 60.710 61.300 0.049 0.000 1.154 186 I CB 2.044 40.123 38.000 0.133 0.000 1.315 186 I HN 0.633 nan 8.210 nan 0.000 0.448 187 V N 2.668 122.602 119.914 0.034 0.000 3.605 187 V HA 0.695 4.900 4.120 0.142 0.000 0.284 187 V C 0.426 176.501 176.094 -0.030 0.000 1.386 187 V CA 0.242 62.529 62.300 -0.022 0.000 1.053 187 V CB 0.218 32.028 31.823 -0.021 0.000 0.857 187 V HN 0.696 nan 8.190 nan 0.000 0.436 188 A N -0.008 122.826 122.820 0.023 0.000 2.605 188 A HA 0.815 5.220 4.320 0.142 0.000 0.294 188 A C -1.296 176.357 177.584 0.115 0.000 1.062 188 A CA -0.641 51.432 52.037 0.060 0.000 0.682 188 A CB 1.635 20.663 19.000 0.047 0.000 1.278 188 A HN 0.397 nan 8.150 nan 0.000 0.410 189 Q N 0.306 120.217 119.800 0.185 0.000 2.462 189 Q HA 0.616 5.041 4.340 0.142 0.000 0.285 189 Q C -1.480 174.679 176.000 0.264 0.000 1.035 189 Q CA -0.715 55.192 55.803 0.174 0.000 0.799 189 Q CB 2.596 31.421 28.738 0.145 0.000 1.452 189 Q HN 0.661 nan 8.270 nan 0.000 0.404 190 I N 1.232 121.871 120.570 0.114 0.000 2.378 190 I HA 0.309 4.565 4.170 0.142 0.000 0.291 190 I C -0.587 175.420 176.117 -0.184 0.000 0.992 190 I CA -0.656 60.630 61.300 -0.023 0.000 1.154 190 I CB 1.125 39.050 38.000 -0.124 0.000 1.315 190 I HN 0.435 nan 8.210 nan 0.000 0.448 191 H N 4.701 123.490 119.070 -0.468 0.000 2.466 191 H HA 0.460 5.101 4.556 0.142 0.000 0.338 191 H C -0.150 174.824 175.328 -0.591 0.000 1.091 191 H CA -0.381 55.329 56.048 -0.565 0.000 1.207 191 H CB 2.072 31.328 29.762 -0.842 0.000 1.466 191 H HN 0.757 nan 8.280 nan 0.000 0.493 192 G N 3.307 111.997 108.800 -0.184 0.000 2.539 192 G HA2 0.438 4.484 3.960 0.142 0.000 0.258 192 G HA3 0.438 4.484 3.960 0.142 0.000 0.258 192 G C -0.652 174.210 174.900 -0.063 0.000 1.202 192 G CA -0.402 44.595 45.100 -0.172 0.000 0.851 192 G HN 0.629 nan 8.290 nan 0.000 0.556 193 I N 0.252 120.704 120.570 -0.197 0.000 2.842 193 I HA 0.296 4.551 4.170 0.142 0.000 0.297 193 I C -0.431 175.606 176.117 -0.134 0.000 1.380 193 I CA -1.215 60.050 61.300 -0.060 0.000 1.018 193 I CB 2.030 40.074 38.000 0.073 0.000 1.311 193 I HN 0.318 nan 8.210 nan 0.000 0.439 194 M N 4.110 123.661 119.600 -0.082 0.000 2.226 194 M HA 0.155 4.720 4.480 0.142 0.000 0.324 194 M C 0.749 177.001 176.300 -0.079 0.000 1.112 194 M CA 0.112 55.361 55.300 -0.086 0.000 1.176 194 M CB -0.004 32.558 32.600 -0.063 0.000 1.430 194 M HN 0.522 nan 8.290 nan 0.000 0.462 195 D N 1.516 121.874 120.400 -0.069 0.000 2.158 195 D HA -0.195 4.530 4.640 0.142 0.000 0.197 195 D C 1.131 177.403 176.300 -0.046 0.000 0.995 195 D CA 1.749 55.718 54.000 -0.052 0.000 0.846 195 D CB -0.244 40.537 40.800 -0.032 0.000 0.941 195 D HN 0.672 nan 8.370 nan 0.000 0.456 196 D N -1.286 119.088 120.400 -0.044 0.000 2.349 196 D HA 0.104 4.829 4.640 0.142 0.000 0.224 196 D C 1.518 177.791 176.300 -0.045 0.000 1.029 196 D CA 0.851 54.828 54.000 -0.040 0.000 0.879 196 D CB -0.015 40.764 40.800 -0.035 0.000 0.906 196 D HN 0.261 nan 8.370 nan 0.000 0.528 197 G N -0.577 108.193 108.800 -0.051 0.000 2.213 197 G HA2 -0.263 3.782 3.960 0.142 0.000 0.236 197 G HA3 -0.263 3.782 3.960 0.142 0.000 0.236 197 G C 0.497 175.368 174.900 -0.048 0.000 0.991 197 G CA 0.227 45.293 45.100 -0.056 0.000 0.629 197 G HN 0.473 nan 8.290 nan 0.000 0.517 198 T N 1.441 115.970 114.554 -0.041 0.000 2.932 198 T HA 0.275 4.711 4.350 0.142 0.000 0.312 198 T C 0.691 175.378 174.700 -0.021 0.000 1.071 198 T CA 0.248 62.327 62.100 -0.034 0.000 1.128 198 T CB 0.878 69.725 68.868 -0.035 0.000 0.984 198 T HN 0.476 nan 8.240 nan 0.000 0.549 199 N N 0.586 119.281 118.700 -0.009 0.000 2.441 199 N HA 0.319 5.145 4.740 0.142 0.000 0.251 199 N C -0.447 175.083 175.510 0.032 0.000 1.242 199 N CA -0.205 52.862 53.050 0.029 0.000 0.898 199 N CB 0.319 38.827 38.487 0.034 0.000 1.100 199 N HN 0.755 nan 8.380 nan 0.000 0.443 200 A N 3.130 126.001 122.820 0.086 0.000 2.564 200 A HA 0.653 5.058 4.320 0.142 0.000 0.288 200 A C -2.783 174.831 177.584 0.051 0.000 1.164 200 A CA -1.201 50.848 52.037 0.021 0.000 0.712 200 A CB 1.350 20.324 19.000 -0.044 0.000 1.303 200 A HN 0.458 nan 8.150 nan 0.000 0.418 201 P HA 0.295 nan 4.420 nan 0.000 0.272 201 P C -2.584 174.560 177.300 -0.261 0.000 1.230 201 P CA -0.897 62.159 63.100 -0.072 0.000 0.788 201 P CB -0.136 31.556 31.700 -0.012 0.000 0.949 202 P HA 0.024 nan 4.420 nan 0.000 0.271 202 P C 0.056 177.234 177.300 -0.204 0.000 1.218 202 P CA -0.059 62.687 63.100 -0.590 0.000 0.780 202 P CB 0.731 32.194 31.700 -0.394 0.000 0.901 203 L N 4.100 125.158 121.223 -0.274 0.000 2.262 203 L HA 0.183 4.609 4.340 0.142 0.000 0.197 203 L C 0.255 176.897 176.870 -0.381 0.000 1.073 203 L CA 1.522 56.090 54.840 -0.454 0.000 0.800 203 L CB 0.109 41.698 42.059 -0.784 0.000 0.987 203 L HN 0.089 nan 8.230 nan 0.000 0.470 204 V N 0.946 120.698 119.914 -0.270 0.000 2.540 204 V HA 0.437 4.642 4.120 0.142 0.000 0.302 204 V C -0.738 175.319 176.094 -0.062 0.000 1.035 204 V CA -0.768 61.437 62.300 -0.157 0.000 0.873 204 V CB 1.595 33.358 31.823 -0.101 0.000 0.992 204 V HN 0.144 nan 8.190 nan 0.000 0.428 205 K N 3.069 123.446 120.400 -0.037 0.000 2.463 205 K HA 0.747 5.152 4.320 0.142 0.000 0.255 205 K C -0.580 176.032 176.600 0.021 0.000 0.942 205 K CA -0.490 55.810 56.287 0.022 0.000 0.814 205 K CB 2.362 34.884 32.500 0.036 0.000 1.122 205 K HN 0.779 nan 8.250 nan 0.000 0.425 206 A N 3.191 126.033 122.820 0.036 0.000 2.391 206 A HA 0.325 4.731 4.320 0.142 0.000 0.316 206 A C -0.168 177.434 177.584 0.029 0.000 1.381 206 A CA -0.545 51.501 52.037 0.016 0.000 0.998 206 A CB 0.061 19.049 19.000 -0.020 0.000 1.147 206 A HN 0.450 nan 8.150 nan 0.000 0.545 207 V N 3.720 123.657 119.914 0.038 0.000 2.364 207 V HA 0.259 4.464 4.120 0.142 0.000 0.272 207 V C -0.319 175.812 176.094 0.060 0.000 1.036 207 V CA -0.211 62.116 62.300 0.045 0.000 0.880 207 V CB 0.476 32.322 31.823 0.039 0.000 0.991 207 V HN 0.733 nan 8.190 nan 0.000 0.460 208 F N 5.229 125.149 119.950 -0.051 0.000 2.408 208 F HA 0.561 5.168 4.527 0.133 0.000 0.344 208 F C 0.253 176.048 175.800 -0.008 0.000 1.112 208 F CA 0.065 58.040 58.000 -0.042 0.000 1.096 208 F CB 0.943 39.914 39.000 -0.050 0.000 1.129 208 F HN 0.496 nan 8.300 nan 0.000 0.486 209 Q N 3.104 122.465 119.800 -0.733 0.000 2.451 209 Q HA 0.172 4.598 4.340 0.142 0.000 0.281 209 Q C -1.544 173.962 176.000 -0.823 0.000 1.099 209 Q CA -1.211 54.296 55.803 -0.492 0.000 0.806 209 Q CB 2.063 30.663 28.738 -0.231 0.000 1.419 209 Q HN 0.521 nan 8.270 nan 0.000 0.427 210 D N 0.018 120.252 120.400 -0.278 0.000 2.398 210 D HA 0.246 4.972 4.640 0.142 0.000 0.250 210 D C 0.626 176.846 176.300 -0.134 0.000 1.287 210 D CA 1.442 55.376 54.000 -0.110 0.000 0.992 210 D CB -0.373 40.471 40.800 0.074 0.000 1.071 210 D HN 0.773 nan 8.370 nan 0.000 0.514 211 G N 3.157 111.848 108.800 -0.182 0.000 2.260 211 G HA2 -0.162 3.883 3.960 0.142 0.000 0.179 211 G HA3 -0.162 3.883 3.960 0.142 0.000 0.179 211 G C 0.076 174.901 174.900 -0.124 0.000 1.002 211 G CA 0.039 45.076 45.100 -0.104 0.000 0.677 211 G HN 0.687 nan 8.290 nan 0.000 0.486 212 Q N -0.121 119.538 119.800 -0.236 0.000 2.403 212 Q HA 0.589 5.014 4.340 0.142 0.000 0.267 212 Q C -2.103 173.780 176.000 -0.196 0.000 0.991 212 Q CA -0.908 54.819 55.803 -0.127 0.000 0.906 212 Q CB 1.643 30.337 28.738 -0.074 0.000 1.422 212 Q HN 0.326 nan 8.270 nan 0.000 0.400 213 L N 3.454 124.674 121.223 -0.006 0.000 2.322 213 L HA 0.593 5.018 4.340 0.142 0.000 0.281 213 L C -1.379 175.629 176.870 0.230 0.000 1.014 213 L CA 0.054 54.915 54.840 0.035 0.000 0.815 213 L CB 1.575 43.628 42.059 -0.010 0.000 1.247 213 L HN 0.877 nan 8.230 nan 0.000 0.421 214 D N 5.599 126.101 120.400 0.171 0.000 2.414 214 D HA 0.229 4.955 4.640 0.142 0.000 0.232 214 D C -0.325 176.033 176.300 0.097 0.000 1.070 214 D CA -0.362 53.733 54.000 0.159 0.000 0.839 214 D CB 0.908 41.815 40.800 0.177 0.000 1.079 214 D HN 0.317 nan 8.370 nan 0.000 0.521 215 M N 3.498 123.183 119.600 0.143 0.000 2.725 215 M HA 0.135 4.701 4.480 0.142 0.000 0.322 215 M C -0.178 176.106 176.300 -0.028 0.000 1.393 215 M CA -0.035 55.320 55.300 0.092 0.000 1.452 215 M CB 0.063 32.802 32.600 0.231 0.000 1.242 215 M HN 0.323 nan 8.290 nan 0.000 0.487 216 Q N 1.459 121.211 119.800 -0.080 0.000 2.286 216 Q HA 0.427 4.853 4.340 0.142 0.000 0.257 216 Q C -0.587 175.310 176.000 -0.171 0.000 0.941 216 Q CA -0.215 55.475 55.803 -0.188 0.000 0.912 216 Q CB 1.615 30.238 28.738 -0.193 0.000 1.192 216 Q HN 0.364 nan 8.270 nan 0.000 0.410 217 V N 3.051 122.843 119.914 -0.205 0.000 2.409 217 V HA 0.217 4.423 4.120 0.142 0.000 0.291 217 V C -0.182 175.809 176.094 -0.172 0.000 1.020 217 V CA -0.966 61.211 62.300 -0.205 0.000 0.848 217 V CB 1.565 33.274 31.823 -0.190 0.000 0.990 217 V HN 0.605 nan 8.190 nan 0.000 0.430 218 K N 3.316 123.627 120.400 -0.148 0.000 2.382 218 K HA 0.173 4.579 4.320 0.142 0.000 0.275 218 K C 1.031 177.719 176.600 0.148 0.000 1.009 218 K CA 0.567 56.870 56.287 0.027 0.000 0.970 218 K CB 0.738 33.346 32.500 0.179 0.000 0.934 218 K HN 0.692 nan 8.250 nan 0.000 0.479 219 Q N 1.537 121.446 119.800 0.182 0.000 2.008 219 Q HA -0.002 4.423 4.340 0.142 0.000 0.196 219 Q C -0.150 176.120 176.000 0.450 0.000 0.973 219 Q CA 1.074 57.015 55.803 0.229 0.000 0.826 219 Q CB 0.126 28.932 28.738 0.114 0.000 0.894 219 Q HN 0.539 nan 8.270 nan 0.000 0.439 220 N N -0.513 118.358 118.700 0.286 0.000 2.370 220 N HA 0.075 4.900 4.740 0.142 0.000 0.303 220 N C 0.114 175.354 175.510 -0.450 0.000 1.103 220 N CA -0.024 53.029 53.050 0.005 0.000 0.848 220 N CB 1.778 40.226 38.487 -0.066 0.000 1.235 220 N HN 0.058 nan 8.380 nan 0.000 0.496 221 S N -0.568 114.424 115.700 -1.181 0.000 2.515 221 S HA -0.126 4.429 4.470 0.142 0.000 0.231 221 S C 0.642 174.789 174.600 -0.754 0.000 0.987 221 S CA 0.704 57.871 58.200 -1.721 0.000 0.936 221 S CB -0.227 62.053 63.200 -1.533 0.000 0.766 221 S HN 0.635 nan 8.310 nan 0.000 0.528 222 D N -0.262 119.867 120.400 -0.451 0.000 2.340 222 D HA 0.322 5.047 4.640 0.142 0.000 0.217 222 D C 1.416 177.612 176.300 -0.174 0.000 1.081 222 D CA 0.441 54.285 54.000 -0.260 0.000 0.842 222 D CB -0.438 40.247 40.800 -0.192 0.000 0.934 222 D HN 0.478 nan 8.370 nan 0.000 0.511 223 G N 0.326 109.025 108.800 -0.169 0.000 2.225 223 G HA2 -0.323 3.722 3.960 0.142 0.000 0.254 223 G HA3 -0.323 3.722 3.960 0.142 0.000 0.254 223 G C 0.694 175.567 174.900 -0.045 0.000 0.988 223 G CA 0.691 45.746 45.100 -0.076 0.000 0.625 223 G HN 0.801 nan 8.290 nan 0.000 0.527 224 T N -0.804 113.714 114.554 -0.060 0.000 2.701 224 T HA 0.601 5.036 4.350 0.142 0.000 0.303 224 T C 1.690 176.383 174.700 -0.013 0.000 1.030 224 T CA 1.171 63.250 62.100 -0.035 0.000 1.010 224 T CB 1.219 70.061 68.868 -0.044 0.000 1.007 224 T HN 2.398 nan 8.240 nan 0.000 0.532 225 G N 0.788 109.587 108.800 -0.001 0.000 2.645 225 G HA2 0.039 4.084 3.960 0.142 0.000 0.246 225 G HA3 0.039 4.084 3.960 0.142 0.000 0.246 225 G C 0.123 175.037 174.900 0.023 0.000 1.322 225 G CA 0.528 45.636 45.100 0.014 0.000 0.898 225 G HN 2.026 nan 8.290 nan 0.000 0.573 226 S N -1.226 114.491 115.700 0.029 0.000 2.998 226 S HA 0.786 5.342 4.470 0.142 0.000 0.307 226 S C -0.745 173.853 174.600 -0.003 0.000 1.063 226 S CA 0.184 58.399 58.200 0.025 0.000 0.895 226 S CB 1.912 65.139 63.200 0.045 0.000 1.362 226 S HN 0.871 nan 8.310 nan 0.000 0.657 227 D N 0.022 120.382 120.400 -0.065 0.000 2.342 227 D HA 0.581 5.307 4.640 0.142 0.000 0.243 227 D C -1.214 174.920 176.300 -0.277 0.000 1.019 227 D CA -0.574 53.308 54.000 -0.196 0.000 0.864 227 D CB 1.806 42.408 40.800 -0.331 0.000 1.315 227 D HN 0.386 nan 8.370 nan 0.000 0.468 228 V N 2.914 122.685 119.914 -0.238 0.000 2.408 228 V HA 0.110 4.315 4.120 0.142 0.000 0.267 228 V C 0.152 176.037 176.094 -0.349 0.000 1.047 228 V CA -0.354 61.827 62.300 -0.199 0.000 0.937 228 V CB 0.182 31.938 31.823 -0.113 0.000 0.999 228 V HN 0.509 nan 8.190 nan 0.000 0.472 229 H N 4.316 123.259 119.070 -0.211 0.000 2.511 229 H HA 0.396 5.042 4.556 0.150 0.000 0.346 229 H C -0.361 174.677 175.328 -0.484 0.000 1.128 229 H CA -0.253 55.528 56.048 -0.445 0.000 1.342 229 H CB 1.182 30.513 29.762 -0.719 0.000 1.470 229 H HN 0.585 nan 8.280 nan 0.000 0.546 230 N N 3.219 121.671 118.700 -0.414 0.000 2.609 230 N HA 0.089 4.915 4.740 0.142 0.000 0.268 230 N C -1.195 174.065 175.510 -0.417 0.000 1.106 230 N CA -0.283 52.553 53.050 -0.357 0.000 0.823 230 N CB 1.344 39.743 38.487 -0.146 0.000 1.263 230 N HN 0.460 nan 8.380 nan 0.000 0.533 231 Y N 0.998 121.146 120.300 -0.254 0.000 2.313 231 Y HA 0.356 5.000 4.550 0.157 0.000 0.332 231 Y C -0.025 175.617 175.900 -0.430 0.000 1.071 231 Y CA -0.570 57.414 58.100 -0.193 0.000 1.169 231 Y CB 0.715 39.103 38.460 -0.120 0.000 1.192 231 Y HN 0.317 nan 8.280 nan 0.000 0.487 232 F N 1.925 121.961 119.950 0.143 0.000 2.359 232 F HA 0.285 4.889 4.527 0.128 0.000 0.369 232 F C 0.186 176.017 175.800 0.053 0.000 1.084 232 F CA -1.158 56.890 58.000 0.079 0.000 1.096 232 F CB 0.899 39.929 39.000 0.051 0.000 1.335 232 F HN 0.339 nan 8.300 nan 0.000 0.457 233 T N -1.442 113.197 114.554 0.142 0.000 2.909 233 T HA 0.601 5.036 4.350 0.142 0.000 0.289 233 T C 0.991 175.734 174.700 0.073 0.000 1.005 233 T CA 0.023 62.163 62.100 0.065 0.000 1.084 233 T CB 1.647 70.514 68.868 -0.001 0.000 0.975 233 T HN 1.022 nan 8.240 nan 0.000 0.509 234 G N 1.575 110.400 108.800 0.042 0.000 2.179 234 G HA2 -0.177 3.868 3.960 0.142 0.000 0.220 234 G HA3 -0.177 3.868 3.960 0.142 0.000 0.220 234 G C 0.070 175.015 174.900 0.076 0.000 0.990 234 G CA -0.341 44.789 45.100 0.051 0.000 0.646 234 G HN 0.875 nan 8.290 nan 0.000 0.517 235 I N 2.372 122.993 120.570 0.085 0.000 2.363 235 I HA 0.267 4.523 4.170 0.142 0.000 0.292 235 I C 0.526 176.725 176.117 0.137 0.000 1.075 235 I CA -0.117 61.273 61.300 0.150 0.000 1.333 235 I CB 0.666 38.778 38.000 0.187 0.000 1.415 235 I HN -0.063 nan 8.210 nan 0.000 0.502 236 K N 5.305 125.834 120.400 0.215 0.000 2.139 236 K HA 0.438 4.844 4.320 0.142 0.000 0.243 236 K C -0.502 176.353 176.600 0.425 0.000 0.983 236 K CA -1.294 55.129 56.287 0.227 0.000 0.890 236 K CB 1.919 34.505 32.500 0.143 0.000 1.090 236 K HN 0.289 nan 8.250 nan 0.000 0.445 237 L N 1.280 122.747 121.223 0.406 0.000 2.640 237 L HA -0.032 4.394 4.340 0.142 0.000 0.280 237 L C 1.182 178.169 176.870 0.195 0.000 1.229 237 L CA 2.157 57.207 54.840 0.350 0.000 0.919 237 L CB -0.424 41.781 42.059 0.243 0.000 1.168 237 L HN 1.014 nan 8.230 nan 0.000 0.496 238 G N 2.236 111.108 108.800 0.120 0.000 2.225 238 G HA2 -0.262 3.783 3.960 0.142 0.000 0.254 238 G HA3 -0.262 3.783 3.960 0.142 0.000 0.254 238 G C 0.233 175.164 174.900 0.052 0.000 0.988 238 G CA 0.161 45.299 45.100 0.063 0.000 0.625 238 G HN 0.646 nan 8.290 nan 0.000 0.527 239 D N 0.562 121.028 120.400 0.111 0.000 2.362 239 D HA 0.408 5.133 4.640 0.142 0.000 0.242 239 D C 0.589 176.893 176.300 0.006 0.000 1.132 239 D CA -0.320 53.737 54.000 0.095 0.000 0.907 239 D CB 0.886 41.795 40.800 0.182 0.000 1.195 239 D HN 0.119 nan 8.370 nan 0.000 0.429 240 L N 3.510 124.712 121.223 -0.034 0.000 2.281 240 L HA 0.249 4.675 4.340 0.142 0.000 0.285 240 L C -0.977 175.871 176.870 -0.036 0.000 1.074 240 L CA -0.466 54.292 54.840 -0.136 0.000 0.817 240 L CB -0.271 41.717 42.059 -0.119 0.000 1.168 240 L HN 0.381 nan 8.230 nan 0.000 0.434 241 Y N 3.137 123.477 120.300 0.067 0.000 2.409 241 Y HA 0.527 5.167 4.550 0.151 0.000 0.339 241 Y C -0.096 175.823 175.900 0.030 0.000 1.033 241 Y CA -1.263 56.865 58.100 0.047 0.000 1.094 241 Y CB 0.891 39.385 38.460 0.058 0.000 1.210 241 Y HN 0.453 nan 8.280 nan 0.000 0.456 242 N N 4.431 123.247 118.700 0.194 0.000 2.446 242 N HA 0.343 5.168 4.740 0.142 0.000 0.265 242 N C -1.522 174.035 175.510 0.078 0.000 0.975 242 N CA -0.449 52.672 53.050 0.119 0.000 0.928 242 N CB 2.044 40.568 38.487 0.061 0.000 1.160 242 N HN 0.820 nan 8.380 nan 0.000 0.495 243 M N 1.404 121.050 119.600 0.078 0.000 2.535 243 M HA 0.368 4.934 4.480 0.142 0.000 0.314 243 M C -1.168 175.129 176.300 -0.005 0.000 1.153 243 M CA -0.526 54.775 55.300 0.003 0.000 0.924 243 M CB 2.365 34.971 32.600 0.011 0.000 1.710 243 M HN 0.417 nan 8.290 nan 0.000 0.451 244 E N 4.157 124.343 120.200 -0.024 0.000 2.292 244 E HA 0.573 5.009 4.350 0.142 0.000 0.272 244 E C -1.949 174.663 176.600 0.019 0.000 0.881 244 E CA -0.609 55.784 56.400 -0.012 0.000 0.754 244 E CB 2.026 31.723 29.700 -0.004 0.000 1.201 244 E HN 0.745 nan 8.360 nan 0.000 0.425 245 I N 3.961 124.550 120.570 0.032 0.000 2.447 245 I HA 0.468 4.724 4.170 0.142 0.000 0.287 245 I C -0.402 175.840 176.117 0.208 0.000 1.023 245 I CA -0.723 60.660 61.300 0.138 0.000 1.083 245 I CB 1.855 39.978 38.000 0.205 0.000 1.245 245 I HN 0.367 nan 8.210 nan 0.000 0.434 246 R N 5.448 126.100 120.500 0.253 0.000 2.628 246 R HA 0.756 5.181 4.340 0.142 0.000 0.288 246 R C -1.964 174.554 176.300 0.363 0.000 0.980 246 R CA -0.529 55.732 56.100 0.268 0.000 0.891 246 R CB 2.346 32.738 30.300 0.153 0.000 1.188 246 R HN 0.428 nan 8.270 nan 0.000 0.450 247 V N 3.342 123.462 119.914 0.343 0.000 2.417 247 V HA 0.424 4.629 4.120 0.142 0.000 0.291 247 V C -0.544 175.755 176.094 0.342 0.000 1.024 247 V CA -0.410 62.136 62.300 0.410 0.000 0.861 247 V CB 1.918 34.029 31.823 0.480 0.000 0.985 247 V HN 0.836 nan 8.190 nan 0.000 0.436 248 T N 3.529 118.303 114.554 0.365 0.000 2.847 248 T HA 0.319 4.754 4.350 0.142 0.000 0.291 248 T C -0.438 174.400 174.700 0.229 0.000 0.998 248 T CA -0.374 61.859 62.100 0.221 0.000 0.967 248 T CB 0.691 69.636 68.868 0.128 0.000 0.954 248 T HN 0.783 nan 8.240 nan 0.000 0.441 249 D N 2.684 123.186 120.400 0.170 0.000 2.697 249 D HA -0.187 4.539 4.640 0.142 0.000 0.235 249 D C 1.280 177.786 176.300 0.344 0.000 1.167 249 D CA 1.918 56.034 54.000 0.194 0.000 0.656 249 D CB -1.237 39.637 40.800 0.123 0.000 1.025 249 D HN 1.251 nan 8.370 nan 0.000 0.419 250 G N -2.192 106.775 108.800 0.279 0.000 2.162 250 G HA2 -0.278 3.767 3.960 0.142 0.000 0.260 250 G HA3 -0.278 3.767 3.960 0.142 0.000 0.260 250 G C 0.303 174.679 174.900 -0.875 0.000 0.976 250 G CA 0.293 45.172 45.100 -0.369 0.000 0.655 250 G HN 0.639 nan 8.290 nan 0.000 0.533 251 V N 0.552 120.323 119.914 -0.238 0.000 2.459 251 V HA 0.820 5.025 4.120 0.142 0.000 0.295 251 V C 0.578 176.706 176.094 0.057 0.000 1.029 251 V CA -0.421 61.770 62.300 -0.182 0.000 0.874 251 V CB 1.698 33.410 31.823 -0.185 0.000 0.985 251 V HN 1.097 nan 8.190 nan 0.000 0.438 252 A N 4.478 127.347 122.820 0.083 0.000 2.290 252 A HA 0.790 5.196 4.320 0.142 0.000 0.310 252 A C -1.247 176.197 177.584 -0.234 0.000 1.202 252 A CA -0.256 51.817 52.037 0.060 0.000 0.837 252 A CB 0.249 19.252 19.000 0.005 0.000 1.139 252 A HN 0.739 nan 8.150 nan 0.000 0.509 253 Y N 1.563 121.928 120.300 0.108 0.000 2.328 253 Y HA 0.461 5.080 4.550 0.115 0.000 0.336 253 Y C 0.168 176.118 175.900 0.085 0.000 0.960 253 Y CA -0.813 57.339 58.100 0.087 0.000 1.134 253 Y CB 2.086 40.590 38.460 0.073 0.000 1.166 253 Y HN 0.607 nan 8.280 nan 0.000 0.464 254 V N 0.274 120.309 119.914 0.201 0.000 2.448 254 V HA 0.814 5.019 4.120 0.142 0.000 0.295 254 V C -0.481 175.721 176.094 0.180 0.000 1.025 254 V CA -0.436 61.961 62.300 0.162 0.000 0.859 254 V CB 1.428 33.340 31.823 0.148 0.000 0.988 254 V HN 0.737 nan 8.190 nan 0.000 0.431 255 T N 6.538 121.119 114.554 0.044 0.000 2.841 255 T HA 0.709 5.144 4.350 0.142 0.000 0.285 255 T C -0.643 173.900 174.700 -0.262 0.000 0.991 255 T CA -0.182 61.907 62.100 -0.020 0.000 0.966 255 T CB 1.506 70.391 68.868 0.028 0.000 0.962 255 T HN 0.789 nan 8.240 nan 0.000 0.438 256 M N 3.627 122.929 119.600 -0.496 0.000 2.259 256 M HA 0.431 4.996 4.480 0.142 0.000 0.304 256 M C -0.335 175.868 176.300 -0.161 0.000 1.019 256 M CA -0.154 54.850 55.300 -0.492 0.000 0.922 256 M CB 0.954 32.956 32.600 -0.997 0.000 1.600 256 M HN 0.524 nan 8.290 nan 0.000 0.433 257 N N 3.390 122.062 118.700 -0.046 0.000 2.716 257 N HA -0.197 4.628 4.740 0.142 0.000 0.250 257 N C 0.665 176.202 175.510 0.045 0.000 1.033 257 N CA 1.566 54.632 53.050 0.026 0.000 0.727 257 N CB -1.505 37.017 38.487 0.058 0.000 0.950 257 N HN 1.222 nan 8.380 nan 0.000 0.541 258 G N -0.984 107.837 108.800 0.036 0.000 2.176 258 G HA2 -0.308 3.738 3.960 0.142 0.000 0.253 258 G HA3 -0.308 3.738 3.960 0.142 0.000 0.253 258 G C -0.417 174.536 174.900 0.088 0.000 0.979 258 G CA 0.369 45.501 45.100 0.052 0.000 0.641 258 G HN 0.661 nan 8.290 nan 0.000 0.530 259 D N 1.343 121.824 120.400 0.134 0.000 2.373 259 D HA 0.564 5.289 4.640 0.142 0.000 0.227 259 D C 0.057 176.535 176.300 0.297 0.000 1.091 259 D CA 0.079 54.217 54.000 0.230 0.000 0.840 259 D CB 0.670 41.679 40.800 0.349 0.000 1.060 259 D HN 0.027 nan 8.370 nan 0.000 0.502 260 T N 4.882 119.569 114.554 0.221 0.000 2.794 260 T HA 0.539 4.974 4.350 0.142 0.000 0.280 260 T C 0.076 174.906 174.700 0.216 0.000 0.987 260 T CA -0.860 61.378 62.100 0.230 0.000 0.993 260 T CB 1.221 70.199 68.868 0.184 0.000 0.939 260 T HN 0.200 nan 8.240 nan 0.000 0.449 261 R N 1.587 122.224 120.500 0.228 0.000 2.803 261 R HA 0.771 5.196 4.340 0.142 0.000 0.276 261 R C -0.515 175.833 176.300 0.080 0.000 0.978 261 R CA -0.904 55.269 56.100 0.122 0.000 0.939 261 R CB 1.799 32.133 30.300 0.058 0.000 1.179 261 R HN 0.759 nan 8.270 nan 0.000 0.472 262 S N -0.554 115.135 115.700 -0.018 0.000 2.568 262 S HA 0.723 5.278 4.470 0.142 0.000 0.293 262 S C -0.620 173.882 174.600 -0.163 0.000 1.089 262 S CA -0.720 57.362 58.200 -0.197 0.000 0.945 262 S CB 2.021 65.014 63.200 -0.344 0.000 1.077 262 S HN 0.247 nan 8.310 nan 0.000 0.485 263 V N 2.000 121.794 119.914 -0.198 0.000 2.569 263 V HA 0.402 4.608 4.120 0.142 0.000 0.301 263 V C -1.127 174.906 176.094 -0.102 0.000 1.044 263 V CA -0.667 61.565 62.300 -0.113 0.000 0.874 263 V CB 1.832 33.611 31.823 -0.074 0.000 1.002 263 V HN 1.040 nan 8.190 nan 0.000 0.424 264 D N 4.052 124.390 120.400 -0.103 0.000 2.483 264 D HA 0.173 4.899 4.640 0.142 0.000 0.220 264 D C 0.922 177.147 176.300 -0.126 0.000 1.173 264 D CA -0.466 53.445 54.000 -0.149 0.000 0.964 264 D CB 0.486 41.214 40.800 -0.121 0.000 1.046 264 D HN 0.444 nan 8.370 nan 0.000 0.517 265 F N 1.526 121.357 119.950 -0.198 0.000 2.163 265 F HA -0.050 4.581 4.527 0.173 0.000 0.297 265 F C 1.758 177.508 175.800 -0.084 0.000 1.094 265 F CA 0.074 57.917 58.000 -0.262 0.000 1.290 265 F CB -0.787 37.810 39.000 -0.672 0.000 1.017 265 F HN 0.089 nan 8.300 nan 0.000 0.483 266 V N 1.583 121.142 119.914 -0.592 0.000 2.490 266 V HA -0.171 4.034 4.120 0.142 0.000 0.250 266 V C 2.740 178.735 176.094 -0.164 0.000 1.061 266 V CA 1.914 64.020 62.300 -0.324 0.000 1.064 266 V CB -1.398 30.052 31.823 -0.621 0.000 0.670 266 V HN 0.636 nan 8.190 nan 0.000 0.461 267 G N -0.372 108.330 108.800 -0.163 0.000 2.443 267 G HA2 -0.263 3.783 3.960 0.142 0.000 0.219 267 G HA3 -0.263 3.783 3.960 0.142 0.000 0.219 267 G C 1.585 176.474 174.900 -0.018 0.000 1.131 267 G CA 0.953 46.002 45.100 -0.085 0.000 0.775 267 G HN 0.482 nan 8.290 nan 0.000 0.547 268 K N 0.125 120.547 120.400 0.036 0.000 2.116 268 K HA 0.003 4.408 4.320 0.142 0.000 0.203 268 K C -0.221 176.442 176.600 0.106 0.000 1.052 268 K CA 0.871 57.208 56.287 0.084 0.000 0.952 268 K CB 0.212 32.793 32.500 0.135 0.000 0.729 268 K HN 0.203 nan 8.250 nan 0.000 0.446 269 D N -1.422 119.087 120.400 0.181 0.000 2.616 269 D HA 0.315 5.041 4.640 0.142 0.000 0.238 269 D C -0.113 176.239 176.300 0.087 0.000 1.354 269 D CA 0.059 54.122 54.000 0.106 0.000 0.970 269 D CB 1.520 42.348 40.800 0.047 0.000 1.369 269 D HN 0.062 nan 8.370 nan 0.000 0.585 270 A N 2.680 125.483 122.820 -0.029 0.000 2.070 270 A HA 0.073 4.479 4.320 0.142 0.000 0.220 270 A C 2.019 179.546 177.584 -0.094 0.000 1.159 270 A CA 1.654 53.635 52.037 -0.094 0.000 0.656 270 A CB -0.577 18.358 19.000 -0.107 0.000 0.800 270 A HN 0.622 nan 8.150 nan 0.000 0.453 271 G N -1.359 107.376 108.800 -0.110 0.000 2.462 271 G HA2 -0.265 3.780 3.960 0.142 0.000 0.220 271 G HA3 -0.265 3.780 3.960 0.142 0.000 0.220 271 G C 1.238 176.064 174.900 -0.123 0.000 1.121 271 G CA 0.844 45.848 45.100 -0.160 0.000 0.758 271 G HN 0.738 nan 8.290 nan 0.000 0.559 272 W N 0.750 122.052 121.300 0.003 0.000 2.421 272 W HA 0.083 4.864 4.660 0.202 0.000 0.270 272 W C 2.527 179.111 176.519 0.108 0.000 1.233 272 W CA 0.721 58.150 57.345 0.139 0.000 1.226 272 W CB 0.175 29.844 29.460 0.348 0.000 1.121 272 W HN 0.156 nan 8.180 nan 0.000 0.579 273 K N 0.037 120.470 120.400 0.056 0.000 2.362 273 K HA -0.089 4.316 4.320 0.142 0.000 0.200 273 K C 1.000 177.676 176.600 0.127 0.000 1.046 273 K CA 0.778 56.996 56.287 -0.114 0.000 0.952 273 K CB -0.209 32.045 32.500 -0.409 0.000 0.753 273 K HN 0.127 nan 8.250 nan 0.000 0.466 274 N N 0.453 119.191 118.700 0.063 0.000 2.322 274 N HA 0.093 4.918 4.740 0.142 0.000 0.194 274 N C -0.106 175.401 175.510 -0.006 0.000 1.126 274 N CA 0.403 53.470 53.050 0.028 0.000 0.845 274 N CB 0.441 38.911 38.487 -0.028 0.000 0.976 274 N HN 0.099 nan 8.380 nan 0.000 0.475 275 L N 0.217 121.443 121.223 0.005 0.000 2.319 275 L HA 0.452 4.877 4.340 0.142 0.000 0.267 275 L C 0.338 176.985 176.870 -0.371 0.000 1.011 275 L CA -0.885 53.844 54.840 -0.185 0.000 0.818 275 L CB 1.703 43.629 42.059 -0.222 0.000 1.316 275 L HN -0.250 nan 8.230 nan 0.000 0.432 276 K N 0.599 120.676 120.400 -0.539 0.000 2.245 276 K HA 0.631 5.036 4.320 0.142 0.000 0.234 276 K C -1.439 174.452 176.600 -1.182 0.000 1.021 276 K CA -0.664 55.249 56.287 -0.623 0.000 0.898 276 K CB 1.843 34.172 32.500 -0.285 0.000 1.163 276 K HN 0.286 nan 8.250 nan 0.000 0.459 277 Y N -0.838 119.054 120.300 -0.681 0.000 2.562 277 Y HA 0.398 5.053 4.550 0.175 0.000 0.345 277 Y C -0.720 174.372 175.900 -1.346 0.000 1.045 277 Y CA -1.166 56.247 58.100 -1.146 0.000 1.028 277 Y CB 1.719 39.125 38.460 -1.756 0.000 1.297 277 Y HN 0.549 nan 8.280 nan 0.000 0.463 278 Y N -1.374 118.497 120.300 -0.715 0.000 2.544 278 Y HA 0.739 5.386 4.550 0.162 0.000 0.342 278 Y C -1.665 174.228 175.900 -0.012 0.000 1.062 278 Y CA -2.403 55.498 58.100 -0.332 0.000 1.023 278 Y CB 0.868 39.246 38.460 -0.136 0.000 1.308 278 Y HN 0.459 nan 8.280 nan 0.000 0.457 279 F N 2.517 122.797 119.950 0.550 0.000 2.406 279 F HA 0.556 5.086 4.527 0.006 0.000 0.327 279 F C 0.341 176.492 175.800 0.585 0.000 1.153 279 F CA -0.233 58.065 58.000 0.495 0.000 1.218 279 F CB 1.060 40.373 39.000 0.521 0.000 1.215 279 F HN 0.361 nan 8.300 nan 0.000 0.570 280 K N 1.466 122.291 120.400 0.708 0.000 2.477 280 K HA 0.857 5.262 4.320 0.142 0.000 0.255 280 K C -1.566 175.208 176.600 0.291 0.000 0.952 280 K CA -1.190 55.414 56.287 0.529 0.000 0.826 280 K CB 2.501 35.187 32.500 0.310 0.000 1.331 280 K HN 0.630 nan 8.250 nan 0.000 0.437 281 A N 0.744 123.572 122.820 0.013 0.000 2.513 281 A HA 0.832 5.237 4.320 0.142 0.000 0.296 281 A C -0.337 176.934 177.584 -0.523 0.000 1.052 281 A CA 0.150 52.058 52.037 -0.215 0.000 0.714 281 A CB 1.755 20.584 19.000 -0.285 0.000 1.279 281 A HN 0.873 nan 8.150 nan 0.000 0.397 282 G N 0.997 109.410 108.800 -0.645 0.000 2.458 282 G HA2 0.352 4.398 3.960 0.142 0.000 0.066 282 G HA3 0.352 4.398 3.960 0.142 0.000 0.066 282 G C -1.344 173.168 174.900 -0.646 0.000 0.986 282 G CA 0.218 44.512 45.100 -1.343 0.000 1.131 282 G HN 1.536 nan 8.290 nan 0.000 0.453 283 N N 0.134 118.606 118.700 -0.379 0.000 2.607 283 N HA 0.455 5.280 4.740 0.142 0.000 0.271 283 N C -1.875 173.678 175.510 0.071 0.000 1.142 283 N CA -0.588 52.411 53.050 -0.086 0.000 0.810 283 N CB 0.740 39.233 38.487 0.010 0.000 1.306 283 N HN 0.484 nan 8.380 nan 0.000 0.536 284 F N 4.370 124.269 119.950 -0.085 0.000 2.332 284 F HA 0.490 5.097 4.527 0.132 0.000 0.368 284 F C -0.616 175.145 175.800 -0.066 0.000 1.110 284 F CA -0.828 57.144 58.000 -0.047 0.000 1.087 284 F CB 0.744 39.734 39.000 -0.016 0.000 1.235 284 F HN 0.008 nan 8.300 nan 0.000 0.470 285 V N 6.206 126.069 119.914 -0.084 0.000 2.408 285 V HA 0.078 4.283 4.120 0.142 0.000 0.267 285 V C 0.188 175.987 176.094 -0.491 0.000 1.047 285 V CA -0.562 61.609 62.300 -0.215 0.000 0.937 285 V CB 0.997 32.763 31.823 -0.095 0.000 0.999 285 V HN 0.619 nan 8.190 nan 0.000 0.472 286 Q N 3.729 123.146 119.800 -0.638 0.000 3.170 286 Q HA 0.287 4.713 4.340 0.142 0.000 0.346 286 Q C -0.378 175.192 176.000 -0.717 0.000 1.333 286 Q CA 0.149 55.288 55.803 -1.106 0.000 0.958 286 Q CB -0.134 28.125 28.738 -0.798 0.000 1.600 286 Q HN 0.792 nan 8.270 nan 0.000 0.482 287 D N 0.561 120.733 120.400 -0.381 0.000 2.614 287 D HA 0.014 4.740 4.640 0.142 0.000 0.203 287 D C -0.404 176.004 176.300 0.180 0.000 1.312 287 D CA -0.239 53.762 54.000 0.002 0.000 0.889 287 D CB 0.545 41.324 40.800 -0.035 0.000 1.615 287 D HN 0.380 nan 8.370 nan 0.000 0.567 288 N N 1.049 119.908 118.700 0.265 0.000 2.235 288 N HA 0.052 4.877 4.740 0.142 0.000 0.231 288 N C -0.063 175.499 175.510 0.085 0.000 1.177 288 N CA -0.510 52.637 53.050 0.161 0.000 0.874 288 N CB 0.584 39.133 38.487 0.104 0.000 1.097 288 N HN 0.279 nan 8.380 nan 0.000 0.518 289 T N -1.300 113.301 114.554 0.079 0.000 2.907 289 T HA 0.111 4.546 4.350 0.142 0.000 0.298 289 T C 1.556 176.286 174.700 0.050 0.000 1.017 289 T CA -0.315 61.819 62.100 0.057 0.000 1.118 289 T CB 1.663 70.562 68.868 0.052 0.000 0.948 289 T HN 0.207 nan 8.240 nan 0.000 0.531 290 S N 1.655 117.381 115.700 0.044 0.000 2.419 290 S HA -0.149 4.407 4.470 0.142 0.000 0.235 290 S C 1.716 176.346 174.600 0.051 0.000 1.019 290 S CA 1.192 59.419 58.200 0.046 0.000 0.982 290 S CB -1.152 62.072 63.200 0.040 0.000 0.789 290 S HN 1.028 nan 8.310 nan 0.000 0.490 291 T N -2.504 112.079 114.554 0.048 0.000 3.145 291 T HA 0.469 4.904 4.350 0.142 0.000 0.255 291 T C 1.442 176.174 174.700 0.053 0.000 1.039 291 T CA 0.173 62.303 62.100 0.050 0.000 0.928 291 T CB 0.348 69.241 68.868 0.042 0.000 1.029 291 T HN 0.380 nan 8.240 nan 0.000 0.554 292 G N 0.634 109.466 108.800 0.053 0.000 2.744 292 G HA2 0.433 4.479 3.960 0.142 0.000 0.211 292 G HA3 0.433 4.479 3.960 0.142 0.000 0.211 292 G C 1.106 176.040 174.900 0.058 0.000 1.143 292 G CA 0.121 45.250 45.100 0.050 0.000 0.788 292 G HN 1.013 nan 8.290 nan 0.000 0.534 293 G N -0.432 108.413 108.800 0.075 0.000 2.527 293 G HA2 0.090 4.135 3.960 0.142 0.000 0.262 293 G HA3 0.090 4.135 3.960 0.142 0.000 0.262 293 G C 0.209 175.172 174.900 0.106 0.000 1.153 293 G CA 0.653 45.817 45.100 0.107 0.000 0.954 293 G HN 1.950 nan 8.290 nan 0.000 0.552 294 S N -1.328 114.443 115.700 0.118 0.000 2.615 294 S HA 0.923 5.479 4.470 0.142 0.000 0.268 294 S C -0.544 174.105 174.600 0.082 0.000 1.146 294 S CA 0.448 58.682 58.200 0.056 0.000 0.818 294 S CB 1.220 64.548 63.200 0.213 0.000 1.111 294 S HN 2.628 nan 8.310 nan 0.000 0.465 295 A N 0.464 123.273 122.820 -0.017 0.000 2.413 295 A HA 0.912 5.318 4.320 0.142 0.000 0.307 295 A C -1.140 176.530 177.584 0.143 0.000 1.087 295 A CA -0.918 51.157 52.037 0.063 0.000 0.750 295 A CB 1.008 20.014 19.000 0.010 0.000 1.296 295 A HN 0.907 nan 8.150 nan 0.000 0.423 296 I N 0.863 121.538 120.570 0.174 0.000 2.499 296 I HA 0.605 4.860 4.170 0.142 0.000 0.288 296 I C 0.119 176.286 176.117 0.083 0.000 1.048 296 I CA -0.372 61.049 61.300 0.201 0.000 1.062 296 I CB 2.065 40.202 38.000 0.228 0.000 1.238 296 I HN 0.775 nan 8.210 nan 0.000 0.426 297 A N 6.274 129.148 122.820 0.090 0.000 2.401 297 A HA 0.856 5.262 4.320 0.142 0.000 0.310 297 A C -0.971 176.647 177.584 0.056 0.000 1.075 297 A CA -0.709 51.344 52.037 0.027 0.000 0.746 297 A CB 1.709 20.709 19.000 -0.001 0.000 1.277 297 A HN 0.676 nan 8.150 nan 0.000 0.425 298 K N 0.859 121.221 120.400 -0.063 0.000 2.375 298 K HA 0.715 5.120 4.320 0.142 0.000 0.249 298 K C -1.572 174.878 176.600 -0.251 0.000 0.942 298 K CA -0.413 55.746 56.287 -0.213 0.000 0.806 298 K CB 2.300 34.583 32.500 -0.361 0.000 1.227 298 K HN 0.599 nan 8.250 nan 0.000 0.430 299 L N 2.664 123.693 121.223 -0.323 0.000 2.365 299 L HA 0.404 4.829 4.340 0.142 0.000 0.273 299 L C -0.324 176.360 176.870 -0.311 0.000 1.000 299 L CA -0.588 54.102 54.840 -0.251 0.000 0.819 299 L CB 1.281 43.250 42.059 -0.150 0.000 1.284 299 L HN 0.744 nan 8.230 nan 0.000 0.418 300 Y N -0.073 120.326 120.300 0.165 0.000 2.462 300 Y HA 0.151 4.785 4.550 0.140 0.000 0.253 300 Y C 0.983 177.054 175.900 0.286 0.000 1.095 300 Y CA -0.248 57.991 58.100 0.232 0.000 1.283 300 Y CB 0.912 39.406 38.460 0.057 0.000 1.138 300 Y HN 0.598 nan 8.280 nan 0.000 0.522 301 S N 0.006 115.975 115.700 0.449 0.000 2.537 301 S HA 0.655 5.211 4.470 0.142 0.000 0.270 301 S C -1.674 173.134 174.600 0.346 0.000 1.142 301 S CA -0.764 57.650 58.200 0.358 0.000 0.870 301 S CB 2.232 65.531 63.200 0.164 0.000 1.112 301 S HN 0.069 nan 8.310 nan 0.000 0.466 302 L N 1.818 123.251 121.223 0.349 0.000 2.639 302 L HA 0.774 5.200 4.340 0.142 0.000 0.264 302 L C -1.089 175.945 176.870 0.274 0.000 0.948 302 L CA 0.322 55.312 54.840 0.251 0.000 0.912 302 L CB 1.769 43.925 42.059 0.161 0.000 1.294 302 L HN 1.229 nan 8.230 nan 0.000 0.412 303 S N 3.412 119.229 115.700 0.195 0.000 2.546 303 S HA 0.962 5.517 4.470 0.142 0.000 0.274 303 S C -1.349 173.299 174.600 0.079 0.000 1.121 303 S CA -0.711 57.589 58.200 0.166 0.000 0.887 303 S CB 2.116 65.368 63.200 0.087 0.000 1.094 303 S HN 0.479 nan 8.310 nan 0.000 0.474 304 V N 2.275 122.220 119.914 0.052 0.000 2.656 304 V HA 0.869 5.074 4.120 0.142 0.000 0.307 304 V C -0.380 175.619 176.094 -0.158 0.000 1.051 304 V CA -0.409 61.826 62.300 -0.109 0.000 0.893 304 V CB 1.879 33.666 31.823 -0.060 0.000 0.999 304 V HN 1.218 nan 8.190 nan 0.000 0.426 305 S N 3.142 118.664 115.700 -0.296 0.000 2.541 305 S HA 0.711 5.267 4.470 0.142 0.000 0.280 305 S C -1.281 173.018 174.600 -0.502 0.000 1.112 305 S CA -0.816 57.219 58.200 -0.276 0.000 0.925 305 S CB 1.915 65.015 63.200 -0.166 0.000 1.067 305 S HN 0.730 nan 8.310 nan 0.000 0.479 306 H N 1.467 120.462 119.070 -0.125 0.000 2.609 306 H HA 0.749 5.389 4.556 0.141 0.000 0.344 306 H C -0.283 174.937 175.328 -0.179 0.000 1.040 306 H CA -0.382 55.557 56.048 -0.182 0.000 1.216 306 H CB 1.948 31.650 29.762 -0.101 0.000 1.529 306 H HN 0.957 nan 8.280 nan 0.000 0.519 307 S N 0.000 115.606 115.700 -0.156 0.000 2.498 307 S HA 0.000 4.555 4.470 0.142 0.000 0.327 307 S CA 0.000 58.122 58.200 -0.130 0.000 1.107 307 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 307 S HN 0.000 nan 8.310 nan 0.000 0.517