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 3mdn_1_A DATA FIRST_RESID 2 DATA SEQUENCE CRWAAYHGTP IFLEDVIXXX XXXXXXXXXX XXXXXXXXXX XGFGVAWYDA DATA SEQUENCE RPEPGLYRDV YPAWSDPNLR AVAHHVRSGL FLSHVXXXXX XXXXXXXCHP DATA SEQUENCE FAARRWCFXH NGQVGGFEAF RKQADXAIAD EFYTYRKGST DSEVLFLLAL DATA SEQUENCE SEGLEHDPHG ALARAIARLE GLSRAHGTTP HXRLSAAFSD GQTLYAARYS DATA SEQUENCE SDHIAPSVYY RYSHARQGWA VVSEPLXXDE GDWTELRPGR XLTIGAEGAA DATA SEQUENCE ERDFAP 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 2 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 174.859 174.990 -0.218 0.000 1.270 2 C CA 0.000 58.922 59.018 -0.161 0.000 1.963 2 C CB 0.000 27.681 27.740 -0.099 0.000 2.134 3 R N 2.278 122.652 120.500 -0.211 0.000 2.640 3 R HA 0.411 4.752 4.340 0.000 0.000 0.270 3 R C 0.153 176.365 176.300 -0.145 0.000 1.024 3 R CA 0.820 56.789 56.100 -0.219 0.000 1.085 3 R CB 0.454 30.655 30.300 -0.165 0.000 0.963 3 R HN 0.786 nan 8.270 nan 0.000 0.426 4 W N -0.686 120.549 121.300 -0.109 0.000 2.975 4 W HA 0.767 5.428 4.660 0.001 0.000 0.342 4 W C -1.646 174.875 176.519 0.005 0.000 1.168 4 W CA -1.397 55.923 57.345 -0.042 0.000 1.141 4 W CB 1.520 31.023 29.460 0.070 0.000 1.445 4 W HN 0.611 nan 8.180 nan 0.000 0.560 5 A N 0.988 124.121 122.820 0.522 0.000 2.488 5 A HA 0.841 5.162 4.320 0.000 0.000 0.298 5 A C -1.612 176.210 177.584 0.397 0.000 1.044 5 A CA -0.426 51.860 52.037 0.415 0.000 0.693 5 A CB 1.271 20.420 19.000 0.247 0.000 1.272 5 A HN 1.381 nan 8.150 nan 0.000 0.402 6 A N 0.808 123.837 122.820 0.348 0.000 2.454 6 A HA 0.878 5.198 4.320 0.000 0.000 0.302 6 A C -1.516 176.103 177.584 0.059 0.000 1.079 6 A CA -0.494 51.629 52.037 0.144 0.000 0.731 6 A CB 1.325 20.409 19.000 0.140 0.000 1.299 6 A HN 1.874 nan 8.150 nan 0.000 0.413 7 Y N 1.243 121.328 120.300 -0.357 0.000 2.504 7 Y HA 0.647 5.197 4.550 0.000 0.000 0.344 7 Y C -1.179 174.638 175.900 -0.138 0.000 1.023 7 Y CA -0.593 57.307 58.100 -0.333 0.000 1.020 7 Y CB 1.827 39.805 38.460 -0.802 0.000 1.282 7 Y HN 0.864 nan 8.280 nan 0.000 0.454 8 H N 4.029 122.611 119.070 -0.813 0.000 3.181 8 H HA 0.634 5.191 4.556 0.000 0.000 0.331 8 H C -0.706 174.232 175.328 -0.651 0.000 0.988 8 H CA 0.197 55.927 56.048 -0.530 0.000 1.449 8 H CB 1.176 30.775 29.762 -0.271 0.000 1.749 8 H HN 1.091 nan 8.280 nan 0.000 0.501 9 G N 2.215 110.694 108.800 -0.536 0.000 2.404 9 G HA2 -0.003 3.957 3.960 0.000 0.000 0.253 9 G HA3 -0.003 3.957 3.960 0.000 0.000 0.253 9 G C -1.105 173.810 174.900 0.026 0.000 1.253 9 G CA -0.411 44.585 45.100 -0.173 0.000 0.917 9 G HN 0.457 nan 8.290 nan 0.000 0.480 10 T N 3.363 118.000 114.554 0.137 0.000 2.902 10 T HA 0.431 4.782 4.350 0.000 0.000 0.301 10 T C -2.330 172.510 174.700 0.234 0.000 1.012 10 T CA 0.026 62.214 62.100 0.147 0.000 1.151 10 T CB 1.002 69.932 68.868 0.103 0.000 0.946 10 T HN 0.299 nan 8.240 nan 0.000 0.542 11 P HA 0.109 nan 4.420 nan 0.000 0.261 11 P C -0.263 177.022 177.300 -0.026 0.000 1.183 11 P CA 0.158 63.322 63.100 0.107 0.000 0.761 11 P CB 0.041 31.747 31.700 0.009 0.000 0.785 12 I N -0.934 119.601 120.570 -0.058 0.000 2.957 12 I HA 0.539 4.709 4.170 0.000 0.000 0.310 12 I C -0.275 175.674 176.117 -0.281 0.000 1.063 12 I CA -1.474 59.699 61.300 -0.211 0.000 1.033 12 I CB 1.209 39.069 38.000 -0.234 0.000 1.230 12 I HN -0.044 nan 8.210 nan 0.000 0.447 13 F N 1.976 121.823 119.950 -0.172 0.000 2.518 13 F HA 0.235 4.762 4.527 0.000 0.000 0.359 13 F C 1.407 177.013 175.800 -0.323 0.000 1.118 13 F CA -0.185 57.664 58.000 -0.252 0.000 1.287 13 F CB 0.387 39.248 39.000 -0.231 0.000 1.132 13 F HN 0.418 nan 8.300 nan 0.000 0.587 14 L N 1.457 122.486 121.223 -0.323 0.000 2.079 14 L HA -0.219 4.121 4.340 0.000 0.000 0.210 14 L C 2.349 179.124 176.870 -0.160 0.000 1.081 14 L CA 1.751 56.225 54.840 -0.609 0.000 0.752 14 L CB -0.761 40.884 42.059 -0.691 0.000 0.896 14 L HN 0.730 nan 8.230 nan 0.000 0.433 15 E N -0.113 120.042 120.200 -0.074 0.000 2.265 15 E HA -0.244 4.106 4.350 0.000 0.000 0.196 15 E C 1.059 177.682 176.600 0.039 0.000 0.996 15 E CA 1.307 57.700 56.400 -0.011 0.000 0.832 15 E CB -0.310 29.366 29.700 -0.040 0.000 0.756 15 E HN 0.446 nan 8.360 nan 0.000 0.491 16 D N 0.520 120.954 120.400 0.058 0.000 2.350 16 D HA -0.054 4.586 4.640 0.000 0.000 0.216 16 D C 1.630 177.979 176.300 0.081 0.000 0.968 16 D CA 0.580 54.615 54.000 0.059 0.000 0.894 16 D CB 0.614 41.443 40.800 0.048 0.000 0.909 16 D HN 0.182 nan 8.370 nan 0.000 0.520 17 V N 0.135 120.142 119.914 0.154 0.000 2.911 17 V HA 0.100 4.220 4.120 0.000 0.000 0.237 17 V C 1.397 177.617 176.094 0.210 0.000 1.156 17 V CA -0.045 62.384 62.300 0.215 0.000 1.180 17 V CB 0.640 32.672 31.823 0.349 0.000 0.932 17 V HN 0.007 nan 8.190 nan 0.000 0.483 44 F N 0.625 120.657 119.950 0.138 0.000 2.744 44 F HA 0.756 5.283 4.527 0.000 0.000 0.311 44 F C -0.146 175.780 175.800 0.209 0.000 1.144 44 F CA 0.567 58.665 58.000 0.163 0.000 0.938 44 F CB 2.094 41.181 39.000 0.145 0.000 1.292 44 F HN 1.275 nan 8.300 nan 0.000 0.444 45 G N 1.723 110.195 108.800 -0.548 0.000 2.489 45 G HA2 0.554 4.514 3.960 0.000 0.000 0.291 45 G HA3 0.554 4.514 3.960 0.000 0.000 0.291 45 G C -2.724 172.059 174.900 -0.195 0.000 1.487 45 G CA -0.362 44.705 45.100 -0.055 0.000 0.795 45 G HN 1.245 nan 8.290 nan 0.000 0.513 46 V N -0.308 119.717 119.914 0.184 0.000 2.851 46 V HA 0.865 4.986 4.120 0.000 0.000 0.307 46 V C -0.731 175.572 176.094 0.347 0.000 1.129 46 V CA 0.077 62.529 62.300 0.254 0.000 0.932 46 V CB 1.636 33.649 31.823 0.316 0.000 1.024 46 V HN 2.127 nan 8.190 nan 0.000 0.426 47 A N 6.314 129.309 122.820 0.292 0.000 2.331 47 A HA 0.980 5.300 4.320 0.000 0.000 0.320 47 A C -1.242 176.527 177.584 0.308 0.000 1.138 47 A CA -0.404 51.744 52.037 0.186 0.000 0.790 47 A CB 1.025 20.034 19.000 0.015 0.000 1.206 47 A HN 1.819 nan 8.150 nan 0.000 0.470 48 W N 1.377 122.639 121.300 -0.064 0.000 3.107 48 W HA 0.759 5.420 4.660 0.000 0.000 0.331 48 W C -2.314 174.101 176.519 -0.172 0.000 1.204 48 W CA -1.121 56.239 57.345 0.024 0.000 1.184 48 W CB 0.744 30.237 29.460 0.055 0.000 1.421 48 W HN 0.526 nan 8.180 nan 0.000 0.544 49 Y N 2.519 122.937 120.300 0.196 0.000 2.360 49 Y HA 0.372 4.922 4.550 0.000 0.000 0.337 49 Y C 0.368 176.375 175.900 0.178 0.000 1.039 49 Y CA -0.029 58.089 58.100 0.029 0.000 1.109 49 Y CB 1.828 40.303 38.460 0.024 0.000 1.201 49 Y HN 0.688 nan 8.280 nan 0.000 0.458 50 D N 1.212 121.744 120.400 0.219 0.000 2.756 50 D HA 0.231 4.871 4.640 0.000 0.000 0.148 50 D C 1.086 177.472 176.300 0.143 0.000 1.444 50 D CA 0.762 54.906 54.000 0.239 0.000 1.556 50 D CB 0.027 41.031 40.800 0.340 0.000 1.646 50 D HN 0.415 nan 8.370 nan 0.000 0.205 51 A N -0.003 122.881 122.820 0.105 0.000 2.303 51 A HA 0.371 4.691 4.320 0.000 0.000 0.217 51 A C 0.655 178.272 177.584 0.055 0.000 1.205 51 A CA 0.099 52.181 52.037 0.075 0.000 0.875 51 A CB 0.116 19.159 19.000 0.071 0.000 0.910 51 A HN 0.148 nan 8.150 nan 0.000 0.501 52 R N -0.798 119.729 120.500 0.045 0.000 2.854 52 R HA 0.399 4.740 4.340 0.000 0.000 0.271 52 R C -2.269 174.077 176.300 0.077 0.000 0.996 52 R CA -1.891 54.231 56.100 0.037 0.000 0.961 52 R CB 0.671 30.970 30.300 -0.001 0.000 1.182 52 R HN -0.122 nan 8.270 nan 0.000 0.479 53 P HA -0.069 nan 4.420 nan 0.000 0.223 53 P C -0.588 176.809 177.300 0.163 0.000 1.151 53 P CA 1.112 64.271 63.100 0.098 0.000 0.787 53 P CB 0.309 32.045 31.700 0.060 0.000 0.788 54 E N 0.844 121.094 120.200 0.083 0.000 2.343 54 E HA 0.209 4.559 4.350 0.000 0.000 0.269 54 E C -2.171 174.318 176.600 -0.185 0.000 1.047 54 E CA -2.353 54.060 56.400 0.021 0.000 0.874 54 E CB -0.569 29.123 29.700 -0.014 0.000 1.033 54 E HN 0.205 nan 8.360 nan 0.000 0.409 55 P HA 0.146 nan 4.420 nan 0.000 0.278 55 P C -0.060 176.818 177.300 -0.703 0.000 1.238 55 P CA -0.486 62.072 63.100 -0.904 0.000 0.794 55 P CB 0.952 32.029 31.700 -1.038 0.000 0.955 56 G N 2.146 110.267 108.800 -1.132 0.000 2.491 56 G HA2 0.377 4.338 3.960 0.000 0.000 0.242 56 G HA3 0.377 4.338 3.960 0.000 0.000 0.242 56 G C -1.077 173.359 174.900 -0.773 0.000 1.266 56 G CA -0.142 44.221 45.100 -1.230 0.000 0.844 56 G HN 0.520 nan 8.290 nan 0.000 0.571 57 L N 2.027 123.090 121.223 -0.267 0.000 2.404 57 L HA 0.570 4.911 4.340 0.000 0.000 0.272 57 L C -1.640 175.365 176.870 0.225 0.000 0.980 57 L CA -1.176 53.676 54.840 0.020 0.000 0.836 57 L CB 1.645 43.689 42.059 -0.025 0.000 1.238 57 L HN 0.524 nan 8.230 nan 0.000 0.408 58 Y N 5.911 126.372 120.300 0.268 0.000 2.328 58 Y HA 0.761 5.312 4.550 0.000 0.000 0.336 58 Y C -0.691 175.339 175.900 0.216 0.000 0.960 58 Y CA -0.633 57.625 58.100 0.265 0.000 1.134 58 Y CB 0.829 39.489 38.460 0.333 0.000 1.166 58 Y HN 0.731 nan 8.280 nan 0.000 0.464 59 R N 3.907 124.471 120.500 0.107 0.000 2.626 59 R HA 0.709 5.049 4.340 0.000 0.000 0.274 59 R C -2.207 174.139 176.300 0.077 0.000 1.031 59 R CA -0.885 55.330 56.100 0.192 0.000 0.898 59 R CB 2.431 32.785 30.300 0.090 0.000 1.222 59 R HN 0.539 nan 8.270 nan 0.000 0.455 60 D N 1.036 121.574 120.400 0.230 0.000 2.622 60 D HA 0.149 4.790 4.640 0.000 0.000 0.255 60 D C 0.218 176.642 176.300 0.206 0.000 1.246 60 D CA -0.567 53.563 54.000 0.216 0.000 0.795 60 D CB 2.731 43.740 40.800 0.349 0.000 1.369 60 D HN 0.359 nan 8.370 nan 0.000 0.425 61 V N -0.393 119.570 119.914 0.082 0.000 3.596 61 V HA 0.388 4.508 4.120 0.000 0.000 0.289 61 V C 0.063 176.085 176.094 -0.120 0.000 1.336 61 V CA 0.231 62.507 62.300 -0.040 0.000 1.137 61 V CB -1.331 30.409 31.823 -0.138 0.000 0.966 61 V HN 0.280 nan 8.190 nan 0.000 0.428 62 Y N 2.235 122.603 120.300 0.114 0.000 2.335 62 Y HA 0.606 5.156 4.550 0.000 0.000 0.323 62 Y C -1.886 174.060 175.900 0.076 0.000 1.224 62 Y CA -2.826 55.323 58.100 0.081 0.000 1.241 62 Y CB 0.662 39.162 38.460 0.066 0.000 1.235 62 Y HN 0.073 nan 8.280 nan 0.000 0.492 63 P HA 0.036 nan 4.420 nan 0.000 0.271 63 P C 0.022 177.333 177.300 0.019 0.000 1.220 63 P CA 0.214 63.376 63.100 0.102 0.000 0.768 63 P CB 1.328 33.069 31.700 0.069 0.000 0.848 64 A N 3.250 126.022 122.820 -0.081 0.000 1.915 64 A HA -0.243 4.077 4.320 0.000 0.000 0.220 64 A C 2.463 179.898 177.584 -0.248 0.000 1.198 64 A CA 2.816 54.614 52.037 -0.399 0.000 0.647 64 A CB -2.201 16.405 19.000 -0.656 0.000 0.825 64 A HN 0.671 nan 8.150 nan 0.000 0.456 65 W N -1.198 120.024 121.300 -0.129 0.000 2.325 65 W HA 0.028 4.688 4.660 0.000 0.000 0.299 65 W C 2.299 178.766 176.519 -0.087 0.000 1.215 65 W CA 1.433 58.720 57.345 -0.096 0.000 1.244 65 W CB -0.938 28.491 29.460 -0.051 0.000 1.140 65 W HN 0.404 nan 8.180 nan 0.000 0.523 66 S N -0.146 115.522 115.700 -0.054 0.000 2.624 66 S HA 0.259 4.730 4.470 0.000 0.000 0.246 66 S C -0.805 173.769 174.600 -0.042 0.000 1.072 66 S CA 0.157 58.336 58.200 -0.035 0.000 1.045 66 S CB -0.513 62.691 63.200 0.008 0.000 0.851 66 S HN 0.466 nan 8.310 nan 0.000 0.480 67 D N 1.834 122.190 120.400 -0.074 0.000 2.462 67 D HA 0.329 4.970 4.640 0.000 0.000 0.245 67 D C -1.849 174.388 176.300 -0.106 0.000 1.122 67 D CA -2.056 51.895 54.000 -0.082 0.000 0.864 67 D CB 1.946 42.742 40.800 -0.007 0.000 1.098 67 D HN 0.033 nan 8.370 nan 0.000 0.541 68 P HA -0.035 nan 4.420 nan 0.000 0.225 68 P C 0.813 178.064 177.300 -0.081 0.000 1.156 68 P CA 0.449 63.494 63.100 -0.092 0.000 0.787 68 P CB 0.629 32.282 31.700 -0.079 0.000 0.802 69 N N 0.201 118.872 118.700 -0.048 0.000 2.135 69 N HA -0.095 4.646 4.740 0.000 0.000 0.186 69 N C 1.828 177.258 175.510 -0.134 0.000 1.027 69 N CA 0.702 53.745 53.050 -0.011 0.000 0.849 69 N CB -1.104 37.456 38.487 0.122 0.000 1.002 69 N HN 0.123 nan 8.380 nan 0.000 0.425 70 L N 1.739 122.816 121.223 -0.243 0.000 2.042 70 L HA -0.108 4.232 4.340 0.000 0.000 0.210 70 L C 2.430 179.086 176.870 -0.356 0.000 1.076 70 L CA 1.606 56.120 54.840 -0.545 0.000 0.749 70 L CB -0.385 41.357 42.059 -0.528 0.000 0.893 70 L HN 0.035 nan 8.230 nan 0.000 0.432 71 R N -0.441 119.912 120.500 -0.244 0.000 2.083 71 R HA -0.174 4.166 4.340 0.000 0.000 0.237 71 R C 2.198 178.432 176.300 -0.109 0.000 1.137 71 R CA 1.561 57.548 56.100 -0.188 0.000 0.951 71 R CB -0.479 29.722 30.300 -0.165 0.000 0.851 71 R HN 0.554 nan 8.270 nan 0.000 0.434 72 A N 0.063 122.843 122.820 -0.066 0.000 1.898 72 A HA -0.088 4.232 4.320 0.000 0.000 0.216 72 A C 2.270 179.880 177.584 0.045 0.000 1.181 72 A CA 1.515 53.587 52.037 0.058 0.000 0.620 72 A CB -0.538 18.473 19.000 0.019 0.000 0.819 72 A HN 0.230 nan 8.150 nan 0.000 0.442 73 V N -0.135 119.712 119.914 -0.112 0.000 2.287 73 V HA -0.273 3.847 4.120 0.000 0.000 0.248 73 V C 3.018 178.971 176.094 -0.236 0.000 1.053 73 V CA 2.086 64.265 62.300 -0.203 0.000 1.027 73 V CB -1.131 30.485 31.823 -0.345 0.000 0.646 73 V HN 0.610 nan 8.190 nan 0.000 0.447 74 A N -1.021 121.662 122.820 -0.230 0.000 2.066 74 A HA -0.228 4.092 4.320 0.000 0.000 0.218 74 A C 2.057 179.566 177.584 -0.125 0.000 1.157 74 A CA 1.846 53.757 52.037 -0.210 0.000 0.670 74 A CB -0.700 18.193 19.000 -0.178 0.000 0.804 74 A HN 0.751 nan 8.150 nan 0.000 0.453 75 H N -1.981 116.954 119.070 -0.225 0.000 2.512 75 H HA 0.094 4.651 4.556 0.000 0.000 0.279 75 H C 1.440 176.453 175.328 -0.524 0.000 0.999 75 H CA 1.674 57.491 56.048 -0.384 0.000 1.283 75 H CB -0.031 29.512 29.762 -0.365 0.000 1.421 75 H HN 0.635 nan 8.280 nan 0.000 0.554 76 H N -1.851 117.100 119.070 -0.198 0.000 2.855 76 H HA 0.321 4.878 4.556 0.000 0.000 0.259 76 H C -0.114 175.245 175.328 0.053 0.000 0.972 76 H CA 0.365 56.339 56.048 -0.123 0.000 1.213 76 H CB 1.100 30.798 29.762 -0.107 0.000 1.451 76 H HN 0.016 nan 8.280 nan 0.000 0.484 77 V N 2.030 121.954 119.914 0.017 0.000 2.465 77 V HA 0.291 4.411 4.120 0.000 0.000 0.279 77 V C 0.197 176.171 176.094 -0.200 0.000 1.045 77 V CA -0.512 61.694 62.300 -0.157 0.000 0.938 77 V CB 1.583 33.098 31.823 -0.512 0.000 0.986 77 V HN 0.237 nan 8.190 nan 0.000 0.467 78 R N 2.332 122.691 120.500 -0.235 0.000 2.532 78 R HA 0.732 5.073 4.340 0.000 0.000 0.295 78 R C -0.553 175.664 176.300 -0.138 0.000 0.968 78 R CA -0.184 55.719 56.100 -0.329 0.000 0.916 78 R CB 1.844 31.862 30.300 -0.469 0.000 1.124 78 R HN 0.761 nan 8.270 nan 0.000 0.463 79 S N 0.174 115.844 115.700 -0.049 0.000 2.537 79 S HA 0.403 4.874 4.470 0.000 0.000 0.271 79 S C 0.110 174.957 174.600 0.413 0.000 1.148 79 S CA -0.508 57.824 58.200 0.219 0.000 0.868 79 S CB 1.710 65.114 63.200 0.339 0.000 1.115 79 S HN 0.733 nan 8.310 nan 0.000 0.461 80 G N 1.750 110.764 108.800 0.355 0.000 3.088 80 G HA2 0.398 4.359 3.960 0.000 0.000 0.217 80 G HA3 0.398 4.359 3.960 0.000 0.000 0.217 80 G C -0.219 174.803 174.900 0.204 0.000 1.159 80 G CA 0.056 45.343 45.100 0.311 0.000 0.760 80 G HN 0.675 nan 8.290 nan 0.000 0.550 81 L N 0.810 122.253 121.223 0.367 0.000 2.676 81 L HA 0.542 4.882 4.340 0.000 0.000 0.262 81 L C -1.592 175.616 176.870 0.564 0.000 0.965 81 L CA -1.062 53.930 54.840 0.254 0.000 0.920 81 L CB 1.294 43.371 42.059 0.029 0.000 1.260 81 L HN 0.171 nan 8.230 nan 0.000 0.422 82 F N 3.264 123.426 119.950 0.353 0.000 2.686 82 F HA 0.829 5.356 4.527 0.000 0.000 0.311 82 F C -2.113 173.848 175.800 0.270 0.000 1.128 82 F CA -1.146 57.057 58.000 0.339 0.000 0.946 82 F CB 1.404 40.612 39.000 0.347 0.000 1.336 82 F HN 0.071 nan 8.300 nan 0.000 0.457 83 L N 2.261 123.739 121.223 0.424 0.000 2.436 83 L HA 0.779 5.119 4.340 0.000 0.000 0.268 83 L C -0.756 176.284 176.870 0.283 0.000 0.974 83 L CA -0.299 54.683 54.840 0.237 0.000 0.826 83 L CB 2.421 44.533 42.059 0.089 0.000 1.291 83 L HN 0.942 nan 8.230 nan 0.000 0.406 84 S N 0.744 116.597 115.700 0.256 0.000 2.546 84 S HA 0.829 5.299 4.470 0.000 0.000 0.274 84 S C -1.251 173.395 174.600 0.078 0.000 1.121 84 S CA -0.792 57.486 58.200 0.129 0.000 0.887 84 S CB 1.903 65.240 63.200 0.229 0.000 1.094 84 S HN 0.750 nan 8.310 nan 0.000 0.474 85 H N 0.338 119.210 119.070 -0.330 0.000 3.083 85 H HA 0.648 5.204 4.556 0.000 0.000 0.339 85 H C -1.372 173.763 175.328 -0.323 0.000 1.020 85 H CA -0.509 55.423 56.048 -0.194 0.000 1.360 85 H CB 1.060 30.737 29.762 -0.142 0.000 1.811 85 H HN 0.634 nan 8.280 nan 0.000 0.493 100 H N 1.271 120.030 119.070 -0.518 0.000 2.495 100 H HA 0.582 5.139 4.556 0.000 0.000 0.350 100 H C -2.251 172.792 175.328 -0.475 0.000 1.202 100 H CA -1.483 54.068 56.048 -0.829 0.000 1.322 100 H CB 0.279 29.463 29.762 -0.963 0.000 1.544 100 H HN 0.336 nan 8.280 nan 0.000 0.565 101 P HA 0.141 nan 4.420 nan 0.000 0.276 101 P C -0.813 176.147 177.300 -0.567 0.000 1.261 101 P CA -0.258 62.632 63.100 -0.351 0.000 0.800 101 P CB 0.629 32.239 31.700 -0.150 0.000 1.066 102 F N -0.190 119.665 119.950 -0.159 0.000 2.440 102 F HA 0.703 5.231 4.527 0.000 0.000 0.328 102 F C 0.576 176.289 175.800 -0.145 0.000 1.070 102 F CA -0.460 57.470 58.000 -0.117 0.000 1.011 102 F CB 1.167 40.115 39.000 -0.087 0.000 1.226 102 F HN 0.231 nan 8.300 nan 0.000 0.491 103 A N 1.138 124.111 122.820 0.255 0.000 2.486 103 A HA 0.933 5.253 4.320 0.000 0.000 0.300 103 A C -1.636 176.141 177.584 0.321 0.000 1.048 103 A CA -0.546 51.638 52.037 0.244 0.000 0.696 103 A CB 1.464 20.519 19.000 0.092 0.000 1.278 103 A HN 1.253 nan 8.150 nan 0.000 0.405 104 A N 2.006 124.997 122.820 0.286 0.000 2.491 104 A HA 0.771 5.092 4.320 0.000 0.000 0.293 104 A C 0.329 177.916 177.584 0.005 0.000 1.047 104 A CA 0.017 51.949 52.037 -0.175 0.000 0.735 104 A CB 0.649 19.192 19.000 -0.761 0.000 1.281 104 A HN 1.393 nan 8.150 nan 0.000 0.398 105 R N 0.004 120.519 120.500 0.025 0.000 3.853 105 R HA -0.258 4.082 4.340 0.000 0.000 0.440 105 R C 0.923 177.344 176.300 0.201 0.000 0.241 105 R CA 2.143 58.338 56.100 0.159 0.000 1.395 105 R CB -0.645 29.783 30.300 0.213 0.000 0.984 105 R HN 0.802 nan 8.270 nan 0.000 0.570 106 R N -0.517 120.137 120.500 0.257 0.000 2.313 106 R HA 0.062 4.403 4.340 0.000 0.000 0.199 106 R C -0.031 176.351 176.300 0.137 0.000 0.958 106 R CA 0.509 56.706 56.100 0.161 0.000 1.047 106 R CB 0.120 30.437 30.300 0.029 0.000 0.955 106 R HN 0.209 nan 8.270 nan 0.000 0.481 107 W N 0.229 121.688 121.300 0.266 0.000 2.578 107 W HA 0.362 5.022 4.660 0.000 0.000 0.346 107 W C 0.107 176.812 176.519 0.311 0.000 1.075 107 W CA -0.666 56.889 57.345 0.349 0.000 1.233 107 W CB 1.126 30.831 29.460 0.409 0.000 1.358 107 W HN -0.001 nan 8.180 nan 0.000 0.574 108 C N 1.258 120.828 119.300 0.449 0.000 3.154 108 C HA 0.913 5.373 4.460 0.000 0.000 0.312 108 C C -0.955 174.055 174.990 0.034 0.000 1.349 108 C CA -1.063 58.018 59.018 0.105 0.000 1.518 108 C CB 1.245 29.026 27.740 0.069 0.000 1.934 108 C HN 0.744 nan 8.230 nan 0.000 0.462 112 N N 3.375 121.929 118.700 -0.243 0.000 2.342 112 N HA 0.577 5.318 4.740 0.000 0.000 0.293 112 N C -0.062 175.213 175.510 -0.392 0.000 1.026 112 N CA 0.307 53.248 53.050 -0.182 0.000 0.857 112 N CB 1.442 40.060 38.487 0.218 0.000 1.256 112 N HN 1.095 nan 8.380 nan 0.000 0.484 113 G N 1.684 110.289 108.800 -0.325 0.000 2.225 113 G HA2 0.028 3.988 3.960 0.000 0.000 0.203 113 G HA3 0.028 3.988 3.960 0.000 0.000 0.203 113 G C -1.982 172.916 174.900 -0.003 0.000 1.335 113 G CA -0.329 44.706 45.100 -0.107 0.000 1.183 113 G HN 0.794 nan 8.290 nan 0.000 0.488 114 Q N -1.972 117.937 119.800 0.181 0.000 2.666 114 Q HA 0.573 4.913 4.340 0.000 0.000 0.276 114 Q C -1.863 174.264 176.000 0.213 0.000 0.952 114 Q CA -1.090 54.826 55.803 0.189 0.000 0.850 114 Q CB 1.605 30.410 28.738 0.111 0.000 1.512 114 Q HN 1.125 nan 8.270 nan 0.000 0.395 115 V N 1.505 121.533 119.914 0.190 0.000 2.370 115 V HA 0.618 4.739 4.120 0.000 0.000 0.283 115 V C 0.672 176.955 176.094 0.316 0.000 1.023 115 V CA 0.024 62.488 62.300 0.273 0.000 0.857 115 V CB 1.217 33.224 31.823 0.307 0.000 0.985 115 V HN 0.828 nan 8.190 nan 0.000 0.443 116 G N 3.018 112.005 108.800 0.313 0.000 2.313 116 G HA2 0.434 4.394 3.960 0.000 0.000 0.250 116 G HA3 0.434 4.394 3.960 0.000 0.000 0.250 116 G C 1.066 176.191 174.900 0.375 0.000 1.281 116 G CA 0.500 45.758 45.100 0.262 0.000 0.917 116 G HN 1.791 nan 8.290 nan 0.000 0.501 117 G N 2.030 110.987 108.800 0.263 0.000 2.179 117 G HA2 -0.346 3.615 3.960 0.000 0.000 0.257 117 G HA3 -0.346 3.615 3.960 0.000 0.000 0.257 117 G C 0.945 175.900 174.900 0.091 0.000 1.010 117 G CA 0.815 46.060 45.100 0.241 0.000 0.736 117 G HN 0.961 nan 8.290 nan 0.000 0.513 118 F N 0.972 120.807 119.950 -0.191 0.000 2.087 118 F HA -0.159 4.368 4.527 0.000 0.000 0.299 118 F C 2.339 177.696 175.800 -0.739 0.000 1.100 118 F CA 2.759 60.309 58.000 -0.751 0.000 1.226 118 F CB -0.126 38.681 39.000 -0.322 0.000 0.983 118 F HN 0.437 nan 8.300 nan 0.000 0.479 119 E N -0.228 119.793 120.200 -0.298 0.000 2.267 119 E HA -0.175 4.175 4.350 0.000 0.000 0.197 119 E C 2.043 178.456 176.600 -0.312 0.000 0.998 119 E CA 0.879 57.118 56.400 -0.268 0.000 0.830 119 E CB -0.354 29.314 29.700 -0.053 0.000 0.751 119 E HN 0.506 nan 8.360 nan 0.000 0.491 120 A N 0.387 123.055 122.820 -0.253 0.000 2.218 120 A HA 0.026 4.346 4.320 0.000 0.000 0.209 120 A C 1.032 178.599 177.584 -0.029 0.000 1.168 120 A CA 0.133 52.129 52.037 -0.070 0.000 0.804 120 A CB -0.284 18.767 19.000 0.085 0.000 0.834 120 A HN 0.405 nan 8.150 nan 0.000 0.482 121 F N -3.590 116.228 119.950 -0.221 0.000 2.837 121 F HA 0.456 4.984 4.527 0.000 0.000 0.328 121 F C 0.938 176.504 175.800 -0.390 0.000 1.173 121 F CA -0.707 57.137 58.000 -0.260 0.000 1.160 121 F CB -0.168 38.747 39.000 -0.142 0.000 1.115 121 F HN -0.003 nan 8.300 nan 0.000 0.512 122 R N 1.761 121.842 120.500 -0.699 0.000 2.105 122 R HA -0.179 4.162 4.340 0.000 0.000 0.239 122 R C 2.223 178.359 176.300 -0.274 0.000 1.135 122 R CA 2.017 57.649 56.100 -0.780 0.000 0.967 122 R CB -0.106 29.825 30.300 -0.616 0.000 0.861 122 R HN 0.498 nan 8.270 nan 0.000 0.442 123 K N 0.287 120.593 120.400 -0.157 0.000 2.032 123 K HA -0.242 4.079 4.320 0.000 0.000 0.209 123 K C 2.078 178.670 176.600 -0.014 0.000 1.048 123 K CA 2.063 58.316 56.287 -0.056 0.000 0.927 123 K CB 0.027 32.495 32.500 -0.053 0.000 0.712 123 K HN 0.185 nan 8.250 nan 0.000 0.441 124 Q N 0.027 119.823 119.800 -0.007 0.000 2.084 124 Q HA -0.109 4.232 4.340 0.000 0.000 0.202 124 Q C 1.981 178.033 176.000 0.088 0.000 0.978 124 Q CA 1.844 57.668 55.803 0.036 0.000 0.844 124 Q CB -0.267 28.492 28.738 0.034 0.000 0.898 124 Q HN 0.435 nan 8.270 nan 0.000 0.426 125 A N 0.869 123.768 122.820 0.132 0.000 1.858 125 A HA -0.140 4.180 4.320 0.000 0.000 0.216 125 A C 0.848 178.513 177.584 0.136 0.000 1.190 125 A CA 1.099 53.244 52.037 0.180 0.000 0.617 125 A CB -0.578 18.597 19.000 0.293 0.000 0.827 125 A HN 0.251 nan 8.150 nan 0.000 0.443 129 I N 2.241 122.876 120.570 0.109 0.000 2.533 129 I HA 0.373 4.543 4.170 0.000 0.000 0.284 129 I C 1.176 177.386 176.117 0.155 0.000 1.109 129 I CA 0.053 61.433 61.300 0.134 0.000 1.412 129 I CB 1.388 39.512 38.000 0.207 0.000 1.396 129 I HN 0.407 nan 8.210 nan 0.000 0.543 130 A N 5.112 128.026 122.820 0.156 0.000 2.531 130 A HA -0.020 4.300 4.320 0.000 0.000 0.236 130 A C 1.110 178.760 177.584 0.110 0.000 1.062 130 A CA -0.273 51.841 52.037 0.130 0.000 0.760 130 A CB 0.064 19.172 19.000 0.180 0.000 0.995 130 A HN 0.823 nan 8.150 nan 0.000 0.501 131 D N 0.718 121.130 120.400 0.019 0.000 2.170 131 D HA -0.213 4.428 4.640 0.000 0.000 0.193 131 D C 1.591 177.860 176.300 -0.051 0.000 1.004 131 D CA 2.031 56.017 54.000 -0.023 0.000 0.860 131 D CB -0.119 40.641 40.800 -0.067 0.000 0.931 131 D HN 0.868 nan 8.370 nan 0.000 0.448 132 E N -1.036 119.065 120.200 -0.166 0.000 2.204 132 E HA -0.147 4.203 4.350 0.000 0.000 0.195 132 E C 1.061 177.347 176.600 -0.523 0.000 0.990 132 E CA 0.686 56.841 56.400 -0.408 0.000 0.821 132 E CB 0.016 29.324 29.700 -0.653 0.000 0.750 132 E HN 0.281 nan 8.360 nan 0.000 0.477 133 F N -1.609 118.388 119.950 0.079 0.000 2.678 133 F HA 0.121 4.649 4.527 0.001 0.000 0.305 133 F C 1.429 177.292 175.800 0.104 0.000 1.090 133 F CA -0.303 57.785 58.000 0.146 0.000 1.272 133 F CB -0.165 38.839 39.000 0.006 0.000 1.060 133 F HN 0.030 nan 8.300 nan 0.000 0.576 134 Y N 0.699 121.034 120.300 0.059 0.000 2.274 134 Y HA -0.254 4.297 4.550 0.000 0.000 0.290 134 Y C 2.706 178.583 175.900 -0.038 0.000 1.145 134 Y CA 1.951 60.059 58.100 0.014 0.000 1.203 134 Y CB -0.359 38.088 38.460 -0.021 0.000 0.984 134 Y HN 0.060 nan 8.280 nan 0.000 0.533 135 T N -0.808 113.717 114.554 -0.048 0.000 2.897 135 T HA -0.253 4.097 4.350 0.000 0.000 0.271 135 T C 1.131 175.660 174.700 -0.285 0.000 1.084 135 T CA 1.783 63.757 62.100 -0.211 0.000 1.123 135 T CB -0.477 68.185 68.868 -0.344 0.000 0.865 135 T HN 0.556 nan 8.240 nan 0.000 0.496 136 Y N 0.164 120.439 120.300 -0.042 0.000 2.482 136 Y HA 0.343 4.893 4.550 0.000 0.000 0.270 136 Y C 1.204 177.047 175.900 -0.095 0.000 1.152 136 Y CA -0.507 57.577 58.100 -0.027 0.000 1.292 136 Y CB 0.210 38.676 38.460 0.010 0.000 1.070 136 Y HN -0.048 nan 8.280 nan 0.000 0.528 137 R N 2.038 122.464 120.500 -0.124 0.000 2.272 137 R HA 0.104 4.444 4.340 0.000 0.000 0.334 137 R C 0.324 176.534 176.300 -0.150 0.000 1.117 137 R CA 0.125 56.086 56.100 -0.233 0.000 0.966 137 R CB 0.110 30.072 30.300 -0.563 0.000 1.049 137 R HN -0.108 nan 8.270 nan 0.000 0.477 138 K N 2.283 122.662 120.400 -0.035 0.000 2.370 138 K HA 0.290 4.611 4.320 0.000 0.000 0.194 138 K C 0.735 177.351 176.600 0.027 0.000 1.070 138 K CA 0.823 57.118 56.287 0.013 0.000 0.998 138 K CB 1.086 33.629 32.500 0.072 0.000 0.911 138 K HN 0.667 nan 8.250 nan 0.000 0.533 139 G N 0.275 109.094 108.800 0.031 0.000 3.211 139 G HA2 0.245 4.205 3.960 0.000 0.000 0.167 139 G HA3 0.245 4.205 3.960 0.000 0.000 0.167 139 G C 0.129 175.044 174.900 0.025 0.000 1.212 139 G CA 0.062 45.191 45.100 0.049 0.000 0.928 139 G HN 0.072 nan 8.290 nan 0.000 0.607 140 S N -1.102 114.631 115.700 0.055 0.000 2.780 140 S HA 0.213 4.684 4.470 0.000 0.000 0.248 140 S C 0.796 175.465 174.600 0.115 0.000 1.036 140 S CA 0.651 58.902 58.200 0.084 0.000 1.061 140 S CB -0.307 62.947 63.200 0.089 0.000 1.037 140 S HN 0.997 nan 8.310 nan 0.000 0.584 141 T N 1.010 115.580 114.554 0.027 0.000 2.860 141 T HA 0.264 4.614 4.350 0.000 0.000 0.299 141 T C 0.893 175.395 174.700 -0.331 0.000 1.045 141 T CA 0.174 62.240 62.100 -0.056 0.000 1.071 141 T CB 0.752 69.638 68.868 0.030 0.000 0.985 141 T HN 0.204 nan 8.240 nan 0.000 0.537 142 D N 1.576 121.543 120.400 -0.721 0.000 2.144 142 D HA -0.116 4.524 4.640 0.000 0.000 0.200 142 D C 2.028 178.031 176.300 -0.495 0.000 0.978 142 D CA 1.221 54.522 54.000 -1.165 0.000 0.833 142 D CB -0.964 39.068 40.800 -1.280 0.000 0.961 142 D HN 0.478 nan 8.370 nan 0.000 0.470 143 S N 0.350 115.935 115.700 -0.193 0.000 2.359 143 S HA -0.233 4.237 4.470 0.000 0.000 0.224 143 S C 1.825 176.165 174.600 -0.433 0.000 1.035 143 S CA 1.450 59.633 58.200 -0.029 0.000 1.018 143 S CB -0.384 63.037 63.200 0.367 0.000 0.876 143 S HN 0.493 nan 8.310 nan 0.000 0.448 144 E N 0.715 120.419 120.200 -0.827 0.000 2.077 144 E HA -0.127 4.223 4.350 0.000 0.000 0.193 144 E C 1.959 178.219 176.600 -0.566 0.000 0.989 144 E CA 1.111 56.836 56.400 -1.126 0.000 0.800 144 E CB -0.051 28.967 29.700 -1.138 0.000 0.746 144 E HN 0.286 nan 8.360 nan 0.000 0.452 145 V N 1.532 121.209 119.914 -0.396 0.000 2.332 145 V HA -0.286 3.834 4.120 0.000 0.000 0.248 145 V C 2.507 178.420 176.094 -0.301 0.000 1.055 145 V CA 1.557 63.709 62.300 -0.246 0.000 1.038 145 V CB -0.489 31.307 31.823 -0.045 0.000 0.651 145 V HN 0.382 nan 8.190 nan 0.000 0.450 146 L N -1.189 119.818 121.223 -0.359 0.000 2.012 146 L HA -0.235 4.105 4.340 0.000 0.000 0.210 146 L C 2.406 178.904 176.870 -0.619 0.000 1.073 146 L CA 2.152 56.745 54.840 -0.412 0.000 0.748 146 L CB -0.492 41.325 42.059 -0.403 0.000 0.891 146 L HN 0.421 nan 8.230 nan 0.000 0.431 147 F N 0.428 119.729 119.950 -1.082 0.000 2.095 147 F HA -0.237 4.291 4.527 0.000 0.000 0.298 147 F C 2.113 177.427 175.800 -0.811 0.000 1.104 147 F CA 1.647 58.858 58.000 -1.316 0.000 1.232 147 F CB -0.414 37.868 39.000 -1.196 0.000 0.987 147 F HN -0.069 nan 8.300 nan 0.000 0.475 148 L N -0.571 120.228 121.223 -0.707 0.000 2.179 148 L HA -0.150 4.190 4.340 0.000 0.000 0.208 148 L C 2.476 179.023 176.870 -0.538 0.000 1.096 148 L CA 0.621 55.043 54.840 -0.697 0.000 0.779 148 L CB -0.662 41.162 42.059 -0.392 0.000 0.922 148 L HN 0.202 nan 8.230 nan 0.000 0.443 149 L N -0.153 120.826 121.223 -0.408 0.000 2.056 149 L HA -0.151 4.189 4.340 0.000 0.000 0.207 149 L C 2.938 179.569 176.870 -0.399 0.000 1.078 149 L CA 1.059 55.717 54.840 -0.304 0.000 0.749 149 L CB -0.688 41.248 42.059 -0.205 0.000 0.901 149 L HN 0.228 nan 8.230 nan 0.000 0.433 150 A N 0.358 122.873 122.820 -0.507 0.000 1.883 150 A HA -0.208 4.112 4.320 0.000 0.000 0.217 150 A C 2.252 179.433 177.584 -0.672 0.000 1.186 150 A CA 1.573 53.283 52.037 -0.543 0.000 0.624 150 A CB -0.808 17.835 19.000 -0.595 0.000 0.822 150 A HN 0.349 nan 8.150 nan 0.000 0.444 151 L N -0.318 120.343 121.223 -0.938 0.000 2.079 151 L HA -0.196 4.144 4.340 0.000 0.000 0.210 151 L C 2.817 179.078 176.870 -1.016 0.000 1.081 151 L CA 1.538 55.631 54.840 -1.246 0.000 0.752 151 L CB -0.373 40.532 42.059 -1.923 0.000 0.896 151 L HN 0.337 nan 8.230 nan 0.000 0.433 152 S N -0.786 114.504 115.700 -0.684 0.000 2.399 152 S HA -0.128 4.342 4.470 0.000 0.000 0.231 152 S C 1.584 176.108 174.600 -0.128 0.000 1.022 152 S CA 0.974 59.077 58.200 -0.162 0.000 0.983 152 S CB -0.131 63.034 63.200 -0.058 0.000 0.803 152 S HN 0.395 nan 8.310 nan 0.000 0.480 153 E N 0.208 120.262 120.200 -0.244 0.000 2.476 153 E HA 0.188 4.538 4.350 0.000 0.000 0.191 153 E C 0.977 177.440 176.600 -0.228 0.000 1.064 153 E CA 0.266 56.553 56.400 -0.189 0.000 0.866 153 E CB 0.160 29.739 29.700 -0.201 0.000 0.952 153 E HN 0.524 nan 8.360 nan 0.000 0.492 154 G N 1.931 110.547 108.800 -0.306 0.000 2.207 154 G HA2 -0.259 3.702 3.960 0.000 0.000 0.216 154 G HA3 -0.259 3.702 3.960 0.000 0.000 0.216 154 G C 0.676 175.152 174.900 -0.706 0.000 1.053 154 G CA 0.332 45.142 45.100 -0.484 0.000 0.764 154 G HN 0.322 nan 8.290 nan 0.000 0.495 155 L N 0.258 121.094 121.223 -0.644 0.000 2.081 155 L HA 0.041 4.381 4.340 0.000 0.000 0.212 155 L C 2.395 178.832 176.870 -0.720 0.000 1.080 155 L CA 3.026 57.415 54.840 -0.751 0.000 0.754 155 L CB -0.270 41.194 42.059 -0.993 0.000 0.893 155 L HN 0.530 nan 8.230 nan 0.000 0.433 156 E N -1.498 118.380 120.200 -0.535 0.000 2.209 156 E HA -0.254 4.096 4.350 0.000 0.000 0.196 156 E C 1.401 178.119 176.600 0.197 0.000 0.993 156 E CA 1.434 57.828 56.400 -0.011 0.000 0.819 156 E CB -0.094 29.703 29.700 0.162 0.000 0.745 156 E HN 0.912 nan 8.360 nan 0.000 0.477 157 H N -2.747 116.362 119.070 0.065 0.000 3.170 157 H HA 0.284 4.840 4.556 0.000 0.000 0.264 157 H C -0.271 175.097 175.328 0.066 0.000 1.113 157 H CA -0.125 55.979 56.048 0.093 0.000 1.194 157 H CB 0.625 30.428 29.762 0.069 0.000 1.553 157 H HN -0.110 nan 8.280 nan 0.000 0.538 158 D N 0.568 120.829 120.400 -0.233 0.000 2.668 158 D HA 0.194 4.834 4.640 0.000 0.000 0.247 158 D C -2.203 174.011 176.300 -0.144 0.000 1.268 158 D CA -2.000 51.941 54.000 -0.098 0.000 0.842 158 D CB 1.253 42.018 40.800 -0.057 0.000 1.399 158 D HN -0.033 nan 8.370 nan 0.000 0.530 159 P HA -0.158 nan 4.420 nan 0.000 0.215 159 P C 1.347 178.618 177.300 -0.048 0.000 1.157 159 P CA 0.902 63.893 63.100 -0.182 0.000 0.863 159 P CB 0.034 31.514 31.700 -0.366 0.000 0.787 160 H N 0.051 119.110 119.070 -0.018 0.000 2.267 160 H HA -0.098 4.459 4.556 0.000 0.000 0.297 160 H C 2.055 177.452 175.328 0.114 0.000 1.080 160 H CA 2.443 58.566 56.048 0.125 0.000 1.278 160 H CB -0.919 28.923 29.762 0.134 0.000 1.365 160 H HN 0.022 nan 8.280 nan 0.000 0.489 161 G N 0.110 109.045 108.800 0.225 0.000 2.440 161 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 161 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 161 G C 1.987 176.850 174.900 -0.062 0.000 1.154 161 G CA 1.481 46.632 45.100 0.085 0.000 0.767 161 G HN 0.613 nan 8.290 nan 0.000 0.552 162 A N 0.292 123.035 122.820 -0.129 0.000 1.902 162 A HA 0.090 4.410 4.320 0.000 0.000 0.217 162 A C 2.354 179.804 177.584 -0.223 0.000 1.181 162 A CA 1.657 53.562 52.037 -0.221 0.000 0.623 162 A CB -0.424 18.367 19.000 -0.348 0.000 0.818 162 A HN 0.450 nan 8.150 nan 0.000 0.443 163 L N -0.332 120.776 121.223 -0.192 0.000 2.093 163 L HA 0.003 4.343 4.340 0.000 0.000 0.208 163 L C 2.627 179.473 176.870 -0.040 0.000 1.085 163 L CA 1.941 56.694 54.840 -0.146 0.000 0.755 163 L CB -0.709 41.261 42.059 -0.148 0.000 0.904 163 L HN 0.339 nan 8.230 nan 0.000 0.435 164 A N -0.201 122.568 122.820 -0.085 0.000 1.883 164 A HA -0.233 4.087 4.320 0.000 0.000 0.217 164 A C 2.438 179.873 177.584 -0.248 0.000 1.186 164 A CA 1.970 53.802 52.037 -0.341 0.000 0.624 164 A CB -0.531 18.209 19.000 -0.433 0.000 0.822 164 A HN 0.507 nan 8.150 nan 0.000 0.444 165 R N -0.723 119.670 120.500 -0.178 0.000 2.073 165 R HA 0.003 4.344 4.340 0.000 0.000 0.229 165 R C 2.549 178.767 176.300 -0.138 0.000 1.120 165 R CA 1.051 57.063 56.100 -0.147 0.000 0.967 165 R CB -0.495 29.732 30.300 -0.121 0.000 0.862 165 R HN 0.508 nan 8.270 nan 0.000 0.436 166 A N 1.638 124.365 122.820 -0.156 0.000 1.873 166 A HA -0.188 4.132 4.320 0.000 0.000 0.218 166 A C 2.176 179.698 177.584 -0.103 0.000 1.193 166 A CA 1.430 53.377 52.037 -0.152 0.000 0.629 166 A CB -0.618 18.247 19.000 -0.224 0.000 0.826 166 A HN 0.191 nan 8.150 nan 0.000 0.447 167 I N -0.350 120.163 120.570 -0.095 0.000 2.208 167 I HA -0.299 3.872 4.170 0.000 0.000 0.245 167 I C 2.922 179.011 176.117 -0.048 0.000 1.097 167 I CA 1.091 62.364 61.300 -0.044 0.000 1.363 167 I CB -0.315 37.661 38.000 -0.040 0.000 1.051 167 I HN 0.381 nan 8.210 nan 0.000 0.413 168 A N 0.480 123.235 122.820 -0.109 0.000 1.969 168 A HA -0.215 4.105 4.320 0.000 0.000 0.218 168 A C 2.423 179.971 177.584 -0.061 0.000 1.169 168 A CA 1.456 53.437 52.037 -0.094 0.000 0.635 168 A CB -0.549 18.374 19.000 -0.128 0.000 0.810 168 A HN 0.345 nan 8.150 nan 0.000 0.445 169 R N -0.427 120.039 120.500 -0.056 0.000 2.066 169 R HA -0.000 4.340 4.340 0.000 0.000 0.232 169 R C 1.963 178.260 176.300 -0.005 0.000 1.131 169 R CA 1.413 57.491 56.100 -0.038 0.000 0.955 169 R CB -0.356 29.922 30.300 -0.036 0.000 0.851 169 R HN 0.500 nan 8.270 nan 0.000 0.432 170 L N 0.460 121.708 121.223 0.041 0.000 2.056 170 L HA -0.138 4.202 4.340 0.000 0.000 0.207 170 L C 2.611 179.552 176.870 0.118 0.000 1.078 170 L CA 1.462 56.384 54.840 0.137 0.000 0.749 170 L CB -0.466 41.700 42.059 0.178 0.000 0.901 170 L HN 0.383 nan 8.230 nan 0.000 0.433 171 E N 0.142 120.395 120.200 0.089 0.000 2.077 171 E HA -0.202 4.148 4.350 0.000 0.000 0.193 171 E C 2.140 178.704 176.600 -0.060 0.000 0.989 171 E CA 1.167 57.617 56.400 0.083 0.000 0.800 171 E CB -0.124 29.652 29.700 0.126 0.000 0.746 171 E HN 0.496 nan 8.360 nan 0.000 0.452 172 G N 1.169 109.916 108.800 -0.089 0.000 2.421 172 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 172 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 172 G C 1.578 176.324 174.900 -0.256 0.000 1.171 172 G CA 0.669 45.673 45.100 -0.161 0.000 0.775 172 G HN 0.198 nan 8.290 nan 0.000 0.543 173 L N 0.640 121.710 121.223 -0.256 0.000 2.083 173 L HA -0.081 4.260 4.340 0.000 0.000 0.209 173 L C 3.132 179.500 176.870 -0.837 0.000 1.083 173 L CA 1.307 55.853 54.840 -0.490 0.000 0.752 173 L CB -0.312 41.477 42.059 -0.450 0.000 0.899 173 L HN 0.380 nan 8.230 nan 0.000 0.433 174 S N -0.260 115.130 115.700 -0.517 0.000 2.368 174 S HA -0.160 4.310 4.470 0.000 0.000 0.224 174 S C 2.164 176.611 174.600 -0.256 0.000 1.029 174 S CA 0.932 59.013 58.200 -0.198 0.000 0.988 174 S CB -0.082 63.314 63.200 0.326 0.000 0.838 174 S HN 0.294 nan 8.310 nan 0.000 0.462 175 R N 0.599 120.772 120.500 -0.545 0.000 2.096 175 R HA -0.102 4.239 4.340 0.000 0.000 0.240 175 R C 2.615 178.676 176.300 -0.399 0.000 1.139 175 R CA 1.499 57.172 56.100 -0.712 0.000 0.952 175 R CB -0.752 29.229 30.300 -0.531 0.000 0.854 175 R HN 0.546 nan 8.270 nan 0.000 0.436 176 A N 0.332 122.874 122.820 -0.462 0.000 1.873 176 A HA -0.141 4.180 4.320 0.000 0.000 0.215 176 A C 1.428 178.671 177.584 -0.569 0.000 1.186 176 A CA 1.294 52.970 52.037 -0.602 0.000 0.616 176 A CB -0.216 18.217 19.000 -0.944 0.000 0.823 176 A HN 0.366 nan 8.150 nan 0.000 0.442 177 H N -2.232 116.718 119.070 -0.200 0.000 3.440 177 H HA 0.227 4.783 4.556 0.000 0.000 0.259 177 H C 1.377 176.786 175.328 0.134 0.000 1.120 177 H CA 0.393 56.405 56.048 -0.060 0.000 1.191 177 H CB -0.061 29.652 29.762 -0.081 0.000 1.537 177 H HN 0.464 nan 8.280 nan 0.000 0.547 178 G N 0.574 109.513 108.800 0.231 0.000 2.882 178 G HA2 0.431 4.391 3.960 0.000 0.000 0.164 178 G HA3 0.431 4.391 3.960 0.000 0.000 0.164 178 G C -0.236 174.855 174.900 0.318 0.000 1.429 178 G CA 0.078 45.448 45.100 0.450 0.000 1.059 178 G HN 0.204 nan 8.290 nan 0.000 0.581 179 T N -1.246 113.492 114.554 0.306 0.000 2.681 179 T HA 0.532 4.882 4.350 0.000 0.000 0.296 179 T C -0.255 174.399 174.700 -0.076 0.000 1.157 179 T CA -0.252 61.940 62.100 0.153 0.000 1.025 179 T CB 1.019 69.944 68.868 0.095 0.000 1.441 179 T HN 0.794 nan 8.240 nan 0.000 0.504 180 T N 1.112 115.516 114.554 -0.250 0.000 2.904 180 T HA 0.579 4.929 4.350 0.000 0.000 0.290 180 T C -2.517 172.105 174.700 -0.130 0.000 1.018 180 T CA -1.337 60.531 62.100 -0.386 0.000 1.075 180 T CB 0.217 68.921 68.868 -0.274 0.000 0.986 180 T HN 0.424 nan 8.240 nan 0.000 0.523 181 P HA 0.258 nan 4.420 nan 0.000 0.279 181 P C -0.145 177.109 177.300 -0.077 0.000 1.239 181 P CA -0.495 62.525 63.100 -0.133 0.000 0.789 181 P CB 0.587 32.259 31.700 -0.047 0.000 0.933 185 L N 1.714 123.078 121.223 0.235 0.000 2.516 185 L HA 0.610 4.950 4.340 0.000 0.000 0.267 185 L C -1.059 175.987 176.870 0.293 0.000 0.957 185 L CA -0.191 54.872 54.840 0.372 0.000 0.860 185 L CB 2.064 44.369 42.059 0.410 0.000 1.265 185 L HN 0.761 nan 8.230 nan 0.000 0.403 186 S N 3.843 119.729 115.700 0.310 0.000 2.521 186 S HA 1.001 5.471 4.470 0.000 0.000 0.295 186 S C -0.796 174.013 174.600 0.348 0.000 1.098 186 S CA -0.055 58.348 58.200 0.338 0.000 0.999 186 S CB 2.057 65.469 63.200 0.353 0.000 1.034 186 S HN 1.110 nan 8.310 nan 0.000 0.483 187 A N 1.619 124.551 122.820 0.187 0.000 2.572 187 A HA 0.978 5.298 4.320 0.000 0.000 0.295 187 A C -0.627 176.764 177.584 -0.322 0.000 1.072 187 A CA -0.558 51.363 52.037 -0.193 0.000 0.691 187 A CB 1.366 20.231 19.000 -0.225 0.000 1.291 187 A HN 1.936 nan 8.150 nan 0.000 0.404 188 A N 0.723 123.126 122.820 -0.695 0.000 2.435 188 A HA 1.006 5.326 4.320 0.000 0.000 0.304 188 A C -0.930 176.536 177.584 -0.196 0.000 1.064 188 A CA -0.492 51.242 52.037 -0.506 0.000 0.727 188 A CB 0.788 19.258 19.000 -0.884 0.000 1.284 188 A HN 2.036 nan 8.150 nan 0.000 0.415 189 F N -0.899 118.954 119.950 -0.162 0.000 2.719 189 F HA 0.855 5.382 4.527 0.000 0.000 0.309 189 F C -0.624 175.352 175.800 0.293 0.000 1.138 189 F CA -0.708 57.336 58.000 0.073 0.000 0.943 189 F CB 1.012 40.154 39.000 0.237 0.000 1.304 189 F HN 0.768 nan 8.300 nan 0.000 0.445 190 S N -0.243 115.730 115.700 0.455 0.000 2.570 190 S HA 0.492 4.962 4.470 0.000 0.000 0.270 190 S C -1.296 173.169 174.600 -0.226 0.000 1.149 190 S CA -0.220 58.059 58.200 0.131 0.000 0.837 190 S CB 1.594 64.825 63.200 0.051 0.000 1.124 190 S HN 0.935 nan 8.310 nan 0.000 0.465 191 D N 0.616 120.552 120.400 -0.773 0.000 2.402 191 D HA 0.335 4.975 4.640 0.000 0.000 0.216 191 D C 1.242 177.045 176.300 -0.828 0.000 1.128 191 D CA 0.573 53.873 54.000 -1.166 0.000 0.833 191 D CB -0.021 39.875 40.800 -1.506 0.000 0.971 191 D HN 1.129 nan 8.370 nan 0.000 0.503 192 G N 0.154 108.268 108.800 -1.144 0.000 2.241 192 G HA2 -0.325 3.635 3.960 0.000 0.000 0.244 192 G HA3 -0.325 3.635 3.960 0.000 0.000 0.244 192 G C 1.125 175.581 174.900 -0.740 0.000 0.998 192 G CA 0.351 44.467 45.100 -1.641 0.000 0.621 192 G HN 0.325 nan 8.290 nan 0.000 0.519 193 Q N -0.449 119.065 119.800 -0.477 0.000 2.532 193 Q HA 0.219 4.559 4.340 0.000 0.000 0.247 193 Q C 0.660 176.578 176.000 -0.136 0.000 0.872 193 Q CA 1.403 57.053 55.803 -0.255 0.000 0.963 193 Q CB 0.617 29.246 28.738 -0.182 0.000 1.159 193 Q HN 0.475 nan 8.270 nan 0.000 0.598 194 T N 1.641 116.047 114.554 -0.246 0.000 2.856 194 T HA 0.537 4.888 4.350 0.000 0.000 0.283 194 T C -0.974 173.453 174.700 -0.456 0.000 1.008 194 T CA -0.495 61.374 62.100 -0.385 0.000 0.997 194 T CB 1.712 70.236 68.868 -0.575 0.000 0.992 194 T HN -0.043 nan 8.240 nan 0.000 0.454 195 L N 3.460 124.363 121.223 -0.533 0.000 2.307 195 L HA 0.655 4.995 4.340 0.000 0.000 0.284 195 L C -1.756 174.676 176.870 -0.730 0.000 1.023 195 L CA -0.530 54.039 54.840 -0.451 0.000 0.810 195 L CB 0.530 42.447 42.059 -0.237 0.000 1.231 195 L HN 0.618 nan 8.230 nan 0.000 0.423 196 Y N 3.535 123.496 120.300 -0.565 0.000 2.524 196 Y HA 0.856 5.407 4.550 0.000 0.000 0.344 196 Y C 0.114 175.573 175.900 -0.735 0.000 1.012 196 Y CA -0.522 57.120 58.100 -0.765 0.000 1.068 196 Y CB 2.203 39.850 38.460 -1.354 0.000 1.249 196 Y HN 0.777 nan 8.280 nan 0.000 0.468 197 A N 1.161 123.799 122.820 -0.303 0.000 2.539 197 A HA 0.966 5.286 4.320 0.000 0.000 0.296 197 A C -1.579 175.978 177.584 -0.045 0.000 1.073 197 A CA -0.411 51.555 52.037 -0.119 0.000 0.700 197 A CB 1.346 20.358 19.000 0.020 0.000 1.296 197 A HN 0.975 nan 8.150 nan 0.000 0.405 198 A N 0.892 123.730 122.820 0.031 0.000 2.539 198 A HA 0.922 5.242 4.320 0.000 0.000 0.296 198 A C -0.573 177.035 177.584 0.040 0.000 1.073 198 A CA -0.623 51.348 52.037 -0.110 0.000 0.700 198 A CB 1.502 20.230 19.000 -0.454 0.000 1.296 198 A HN 1.049 nan 8.150 nan 0.000 0.405 199 R N 0.690 121.233 120.500 0.072 0.000 2.533 199 R HA 0.602 4.942 4.340 0.000 0.000 0.288 199 R C -2.315 174.165 176.300 0.301 0.000 1.039 199 R CA -0.391 55.811 56.100 0.170 0.000 0.909 199 R CB 1.594 31.962 30.300 0.113 0.000 1.195 199 R HN 0.975 nan 8.270 nan 0.000 0.438 200 Y N 1.475 121.881 120.300 0.177 0.000 2.565 200 Y HA 0.510 5.060 4.550 0.000 0.000 0.330 200 Y C -1.921 174.076 175.900 0.162 0.000 1.150 200 Y CA -0.444 57.785 58.100 0.215 0.000 1.055 200 Y CB 2.299 40.971 38.460 0.353 0.000 1.337 200 Y HN 0.558 nan 8.280 nan 0.000 0.457 201 S N 1.728 116.803 115.700 -1.043 0.000 2.533 201 S HA 0.389 4.859 4.470 0.000 0.000 0.271 201 S C 0.117 174.182 174.600 -0.893 0.000 1.143 201 S CA -0.074 57.664 58.200 -0.769 0.000 0.891 201 S CB 1.018 64.043 63.200 -0.292 0.000 1.105 201 S HN 1.164 nan 8.310 nan 0.000 0.468 202 S N 2.075 117.514 115.700 -0.435 0.000 2.474 202 S HA 0.017 4.488 4.470 0.000 0.000 0.235 202 S C 0.542 175.117 174.600 -0.043 0.000 0.997 202 S CA 1.265 59.392 58.200 -0.120 0.000 0.949 202 S CB -0.691 62.567 63.200 0.096 0.000 0.766 202 S HN 0.865 nan 8.310 nan 0.000 0.517 203 D N 0.401 120.764 120.400 -0.062 0.000 2.808 203 D HA 0.133 4.773 4.640 0.000 0.000 0.249 203 D C 1.008 177.337 176.300 0.048 0.000 1.151 203 D CA -0.457 53.573 54.000 0.051 0.000 1.089 203 D CB -0.350 40.518 40.800 0.114 0.000 1.295 203 D HN 0.232 nan 8.370 nan 0.000 0.631 204 H N -0.954 118.095 119.070 -0.034 0.000 2.551 204 H HA 0.333 4.889 4.556 0.000 0.000 0.266 204 H C 0.194 175.507 175.328 -0.025 0.000 0.977 204 H CA -0.129 55.905 56.048 -0.024 0.000 1.163 204 H CB -0.199 29.557 29.762 -0.010 0.000 1.381 204 H HN 0.195 nan 8.280 nan 0.000 0.581 205 I N 1.691 121.994 120.570 -0.445 0.000 2.354 205 I HA 0.513 4.684 4.170 0.000 0.000 0.292 205 I C -0.311 175.705 176.117 -0.169 0.000 0.989 205 I CA -0.851 60.261 61.300 -0.313 0.000 1.188 205 I CB 1.773 39.546 38.000 -0.378 0.000 1.342 205 I HN 0.216 nan 8.210 nan 0.000 0.457 206 A N 7.720 130.477 122.820 -0.106 0.000 2.359 206 A HA 0.797 5.118 4.320 0.000 0.000 0.303 206 A C -2.690 174.868 177.584 -0.044 0.000 1.066 206 A CA -1.608 50.391 52.037 -0.063 0.000 0.730 206 A CB 0.843 19.817 19.000 -0.043 0.000 1.211 206 A HN 0.387 nan 8.150 nan 0.000 0.439 207 P HA 0.123 nan 4.420 nan 0.000 0.265 207 P C 0.331 177.603 177.300 -0.047 0.000 1.187 207 P CA 0.264 63.349 63.100 -0.026 0.000 0.766 207 P CB 0.585 32.293 31.700 0.013 0.000 0.820 208 S N 1.212 116.853 115.700 -0.098 0.000 2.592 208 S HA 0.508 4.978 4.470 0.000 0.000 0.271 208 S C -0.206 174.241 174.600 -0.255 0.000 1.326 208 S CA -0.578 57.513 58.200 -0.182 0.000 1.024 208 S CB 0.585 63.714 63.200 -0.119 0.000 0.921 208 S HN 0.214 nan 8.310 nan 0.000 0.527 209 V N 2.628 122.319 119.914 -0.372 0.000 2.668 209 V HA 0.500 4.620 4.120 0.000 0.000 0.304 209 V C -1.581 174.284 176.094 -0.381 0.000 1.071 209 V CA -0.666 61.472 62.300 -0.269 0.000 0.894 209 V CB 1.177 32.997 31.823 -0.004 0.000 1.008 209 V HN 0.957 nan 8.190 nan 0.000 0.425 210 Y N 3.938 124.246 120.300 0.014 0.000 2.576 210 Y HA 0.818 5.369 4.550 0.000 0.000 0.346 210 Y C -0.347 175.823 175.900 0.450 0.000 1.018 210 Y CA -0.993 57.213 58.100 0.177 0.000 1.050 210 Y CB 2.210 40.674 38.460 0.006 0.000 1.280 210 Y HN 0.736 nan 8.280 nan 0.000 0.474 211 Y N -1.024 119.622 120.300 0.576 0.000 2.597 211 Y HA 0.890 5.440 4.550 0.001 0.000 0.340 211 Y C -1.261 174.955 175.900 0.526 0.000 1.097 211 Y CA -1.554 56.902 58.100 0.594 0.000 1.037 211 Y CB 2.124 40.819 38.460 0.393 0.000 1.305 211 Y HN 0.660 nan 8.280 nan 0.000 0.463 212 R N 1.750 122.494 120.500 0.406 0.000 2.604 212 R HA 0.291 4.631 4.340 0.000 0.000 0.261 212 R C -2.475 173.745 176.300 -0.135 0.000 1.080 212 R CA -0.860 55.185 56.100 -0.091 0.000 0.917 212 R CB 1.876 31.679 30.300 -0.829 0.000 1.252 212 R HN 0.924 nan 8.270 nan 0.000 0.456 213 Y N 2.487 122.424 120.300 -0.605 0.000 2.336 213 Y HA 0.271 4.821 4.550 0.000 0.000 0.335 213 Y C -0.302 175.200 175.900 -0.663 0.000 1.046 213 Y CA 0.353 57.831 58.100 -1.036 0.000 1.198 213 Y CB 1.328 38.807 38.460 -1.635 0.000 1.182 213 Y HN 0.497 nan 8.280 nan 0.000 0.502 214 S N 5.911 121.035 115.700 -0.959 0.000 2.422 214 S HA 0.195 4.665 4.470 0.000 0.000 0.298 214 S C 0.622 174.807 174.600 -0.691 0.000 1.118 214 S CA -0.593 57.244 58.200 -0.605 0.000 1.083 214 S CB 0.207 63.205 63.200 -0.337 0.000 0.971 214 S HN 0.923 nan 8.310 nan 0.000 0.478 215 H N 4.050 122.960 119.070 -0.266 0.000 2.423 215 H HA -0.027 4.529 4.556 0.000 0.000 0.297 215 H C 2.241 177.507 175.328 -0.103 0.000 1.075 215 H CA 1.451 57.437 56.048 -0.105 0.000 1.342 215 H CB -0.112 29.644 29.762 -0.010 0.000 1.395 215 H HN 0.791 nan 8.280 nan 0.000 0.530 216 A N 1.459 124.275 122.820 -0.008 0.000 1.930 216 A HA -0.136 4.185 4.320 0.000 0.000 0.217 216 A C 2.410 179.969 177.584 -0.042 0.000 1.175 216 A CA 1.048 53.074 52.037 -0.019 0.000 0.627 216 A CB -0.215 18.773 19.000 -0.020 0.000 0.815 216 A HN 0.305 nan 8.150 nan 0.000 0.443 217 R N -1.375 119.073 120.500 -0.087 0.000 2.210 217 R HA 0.106 4.446 4.340 0.000 0.000 0.203 217 R C -0.198 176.074 176.300 -0.047 0.000 1.010 217 R CA 0.546 56.615 56.100 -0.053 0.000 1.008 217 R CB -0.039 30.243 30.300 -0.029 0.000 0.923 217 R HN 0.610 nan 8.270 nan 0.000 0.469 218 Q N -0.611 119.070 119.800 -0.200 0.000 2.459 218 Q HA -0.146 4.194 4.340 0.000 0.000 0.314 218 Q C -0.401 175.460 176.000 -0.232 0.000 1.432 218 Q CA 0.397 56.073 55.803 -0.211 0.000 0.823 218 Q CB -1.503 27.241 28.738 0.009 0.000 1.124 218 Q HN 0.605 nan 8.270 nan 0.000 0.392 219 G N -0.885 107.529 108.800 -0.644 0.000 2.506 219 G HA2 0.486 4.446 3.960 0.000 0.000 0.292 219 G HA3 0.486 4.446 3.960 0.000 0.000 0.292 219 G C -1.847 172.650 174.900 -0.672 0.000 1.425 219 G CA -1.037 43.776 45.100 -0.478 0.000 0.788 219 G HN 0.125 nan 8.290 nan 0.000 0.490 220 W N 0.425 121.535 121.300 -0.317 0.000 2.315 220 W HA 0.640 5.300 4.660 0.000 0.000 0.316 220 W C 0.446 176.929 176.519 -0.060 0.000 1.211 220 W CA 0.194 57.477 57.345 -0.103 0.000 1.201 220 W CB 1.845 31.303 29.460 -0.003 0.000 1.184 220 W HN 0.727 nan 8.180 nan 0.000 0.544 221 A N 2.602 125.625 122.820 0.339 0.000 2.342 221 A HA 0.842 5.162 4.320 0.000 0.000 0.323 221 A C -1.346 176.580 177.584 0.569 0.000 1.125 221 A CA -0.712 51.587 52.037 0.437 0.000 0.785 221 A CB 1.005 20.285 19.000 0.467 0.000 1.221 221 A HN 0.422 nan 8.150 nan 0.000 0.463 222 V N 2.686 122.886 119.914 0.477 0.000 2.540 222 V HA 0.713 4.833 4.120 0.000 0.000 0.302 222 V C -0.118 176.207 176.094 0.385 0.000 1.035 222 V CA -0.403 62.190 62.300 0.489 0.000 0.873 222 V CB 1.289 33.367 31.823 0.425 0.000 0.992 222 V HN 1.281 nan 8.190 nan 0.000 0.428 223 V N 1.341 121.301 119.914 0.076 0.000 3.188 223 V HA 0.684 4.804 4.120 0.000 0.000 0.305 223 V C 0.564 176.204 176.094 -0.757 0.000 1.232 223 V CA 0.129 62.226 62.300 -0.340 0.000 1.043 223 V CB 1.867 33.467 31.823 -0.373 0.000 1.068 223 V HN 0.819 nan 8.190 nan 0.000 0.439 224 S N -0.497 114.598 115.700 -1.007 0.000 2.503 224 S HA 0.356 4.827 4.470 0.000 0.000 0.217 224 S C 0.324 174.706 174.600 -0.364 0.000 0.999 224 S CA 0.234 57.920 58.200 -0.855 0.000 0.914 224 S CB -0.308 62.259 63.200 -1.055 0.000 0.782 224 S HN 0.877 nan 8.310 nan 0.000 0.520 225 E N 1.501 121.476 120.200 -0.376 0.000 2.321 225 E HA 0.331 4.681 4.350 0.000 0.000 0.281 225 E C -3.247 173.014 176.600 -0.565 0.000 0.910 225 E CA -2.059 54.135 56.400 -0.344 0.000 0.770 225 E CB 2.138 31.675 29.700 -0.272 0.000 1.225 225 E HN 0.097 nan 8.360 nan 0.000 0.417 226 P HA 0.082 nan 4.420 nan 0.000 0.270 226 P C 0.034 176.969 177.300 -0.608 0.000 1.242 226 P CA 0.094 62.520 63.100 -1.124 0.000 0.768 226 P CB 0.313 31.377 31.700 -1.060 0.000 0.820 231 E N 0.027 120.193 120.200 -0.056 0.000 2.150 231 E HA 0.400 4.750 4.350 0.000 0.000 0.193 231 E C 1.223 177.769 176.600 -0.090 0.000 0.985 231 E CA 0.884 57.242 56.400 -0.071 0.000 0.814 231 E CB 0.502 30.154 29.700 -0.080 0.000 0.752 231 E HN 0.831 nan 8.360 nan 0.000 0.466 232 G N 0.246 108.965 108.800 -0.135 0.000 2.356 232 G HA2 0.134 4.094 3.960 0.000 0.000 0.294 232 G HA3 0.134 4.094 3.960 0.000 0.000 0.294 232 G C -1.824 172.949 174.900 -0.211 0.000 1.423 232 G CA -0.907 44.108 45.100 -0.143 0.000 0.806 232 G HN -0.157 nan 8.290 nan 0.000 0.527 233 D N -0.553 119.755 120.400 -0.153 0.000 2.360 233 D HA 0.405 5.045 4.640 0.000 0.000 0.242 233 D C -0.358 175.805 176.300 -0.227 0.000 1.184 233 D CA 0.429 54.364 54.000 -0.109 0.000 0.930 233 D CB 0.712 41.500 40.800 -0.021 0.000 1.161 233 D HN 0.329 nan 8.370 nan 0.000 0.447 234 W N -0.101 121.168 121.300 -0.052 0.000 2.381 234 W HA 0.297 4.957 4.660 0.000 0.000 0.329 234 W C 0.364 176.880 176.519 -0.006 0.000 1.157 234 W CA -0.444 56.880 57.345 -0.034 0.000 1.240 234 W CB 0.842 30.254 29.460 -0.079 0.000 1.199 234 W HN -0.045 nan 8.180 nan 0.000 0.579 235 T N 2.136 116.762 114.554 0.121 0.000 2.767 235 T HA 0.149 4.500 4.350 0.000 0.000 0.288 235 T C -0.453 174.310 174.700 0.105 0.000 0.963 235 T CA -0.708 61.355 62.100 -0.061 0.000 1.019 235 T CB 0.974 69.525 68.868 -0.529 0.000 0.923 235 T HN 0.363 nan 8.240 nan 0.000 0.468 236 E N 2.793 123.099 120.200 0.178 0.000 2.259 236 E HA 0.247 4.597 4.350 0.000 0.000 0.281 236 E C -0.698 175.941 176.600 0.064 0.000 1.037 236 E CA -0.787 55.627 56.400 0.025 0.000 0.854 236 E CB 0.493 30.193 29.700 0.001 0.000 1.051 236 E HN 0.353 nan 8.360 nan 0.000 0.409 237 L N 5.898 127.160 121.223 0.064 0.000 2.315 237 L HA 0.206 4.546 4.340 0.000 0.000 0.283 237 L C 0.174 177.063 176.870 0.032 0.000 1.089 237 L CA 0.145 55.070 54.840 0.143 0.000 0.833 237 L CB 0.441 42.583 42.059 0.137 0.000 1.170 237 L HN 0.569 nan 8.230 nan 0.000 0.442 238 R N 5.891 126.431 120.500 0.066 0.000 2.615 238 R HA 0.496 4.836 4.340 0.000 0.000 0.270 238 R C -2.404 173.941 176.300 0.074 0.000 1.081 238 R CA -1.417 54.713 56.100 0.049 0.000 1.154 238 R CB -0.032 30.307 30.300 0.065 0.000 1.063 238 R HN 0.407 nan 8.270 nan 0.000 0.519 239 P HA 0.044 nan 4.420 nan 0.000 0.266 239 P C -0.031 177.374 177.300 0.176 0.000 1.195 239 P CA 1.079 64.244 63.100 0.108 0.000 0.768 239 P CB 0.641 32.378 31.700 0.062 0.000 0.838 240 G N 0.924 109.898 108.800 0.290 0.000 2.171 240 G HA2 -0.190 3.770 3.960 0.000 0.000 0.238 240 G HA3 -0.190 3.770 3.960 0.000 0.000 0.238 240 G C 0.056 175.143 174.900 0.313 0.000 1.039 240 G CA -0.389 44.923 45.100 0.354 0.000 0.759 240 G HN 0.566 nan 8.290 nan 0.000 0.501 244 T N 6.015 120.374 114.554 -0.324 0.000 2.864 244 T HA 0.685 5.035 4.350 0.000 0.000 0.299 244 T C -0.552 173.798 174.700 -0.583 0.000 1.011 244 T CA -0.025 61.827 62.100 -0.412 0.000 0.975 244 T CB 0.623 69.366 68.868 -0.209 0.000 0.962 244 T HN 0.441 nan 8.240 nan 0.000 0.448 245 I N 3.125 123.250 120.570 -0.741 0.000 2.354 245 I HA 0.670 4.840 4.170 0.000 0.000 0.286 245 I C 0.795 176.351 176.117 -0.935 0.000 1.007 245 I CA -0.318 60.457 61.300 -0.874 0.000 1.167 245 I CB 1.462 38.887 38.000 -0.957 0.000 1.320 245 I HN 0.769 nan 8.210 nan 0.000 0.458 246 G N 3.170 111.550 108.800 -0.699 0.000 3.107 246 G HA2 0.536 4.496 3.960 0.000 0.000 0.233 246 G HA3 0.536 4.496 3.960 0.000 0.000 0.233 246 G C 0.543 175.297 174.900 -0.244 0.000 1.168 246 G CA 0.214 45.029 45.100 -0.476 0.000 0.801 246 G HN 0.491 nan 8.290 nan 0.000 0.605 247 A N -0.739 122.014 122.820 -0.112 0.000 2.067 247 A HA 0.204 4.525 4.320 0.000 0.000 0.219 247 A C 1.341 178.900 177.584 -0.042 0.000 1.158 247 A CA 1.627 53.644 52.037 -0.033 0.000 0.661 247 A CB -0.245 18.743 19.000 -0.020 0.000 0.801 247 A HN 0.508 nan 8.150 nan 0.000 0.452 248 E N -0.601 119.548 120.200 -0.085 0.000 2.511 248 E HA 0.438 4.789 4.350 0.000 0.000 0.214 248 E C 0.692 177.231 176.600 -0.101 0.000 1.062 248 E CA 0.217 56.575 56.400 -0.070 0.000 1.213 248 E CB 0.099 29.761 29.700 -0.064 0.000 1.214 248 E HN 0.657 nan 8.360 nan 0.000 0.441 249 G N 1.094 109.822 108.800 -0.120 0.000 2.568 249 G HA2 -0.104 3.856 3.960 0.000 0.000 0.222 249 G HA3 -0.104 3.856 3.960 0.000 0.000 0.222 249 G C -0.405 174.213 174.900 -0.470 0.000 1.321 249 G CA -0.612 44.396 45.100 -0.153 0.000 0.893 249 G HN 0.491 nan 8.290 nan 0.000 0.569 250 A N -0.539 121.903 122.820 -0.630 0.000 2.317 250 A HA 1.066 5.387 4.320 0.000 0.000 0.327 250 A C 0.353 177.690 177.584 -0.411 0.000 1.178 250 A CA 0.800 52.350 52.037 -0.812 0.000 0.817 250 A CB 1.335 19.483 19.000 -1.420 0.000 1.189 250 A HN 2.586 nan 8.150 nan 0.000 0.489 251 A N 2.201 124.808 122.820 -0.354 0.000 2.486 251 A HA 0.704 5.024 4.320 0.000 0.000 0.300 251 A C -0.705 176.779 177.584 -0.167 0.000 1.048 251 A CA -0.523 51.400 52.037 -0.191 0.000 0.696 251 A CB 1.109 20.027 19.000 -0.136 0.000 1.278 251 A HN 0.797 nan 8.150 nan 0.000 0.405 252 E N 0.760 120.912 120.200 -0.080 0.000 2.212 252 E HA 0.646 4.997 4.350 0.000 0.000 0.270 252 E C -0.343 176.269 176.600 0.019 0.000 0.956 252 E CA -0.796 55.584 56.400 -0.033 0.000 0.825 252 E CB 2.194 31.906 29.700 0.020 0.000 1.167 252 E HN 0.622 nan 8.360 nan 0.000 0.400 253 R N 1.788 122.328 120.500 0.067 0.000 2.710 253 R HA 0.211 4.551 4.340 0.000 0.000 0.270 253 R C -1.437 174.969 176.300 0.176 0.000 1.021 253 R CA -0.664 55.494 56.100 0.097 0.000 0.889 253 R CB 1.345 31.689 30.300 0.073 0.000 1.243 253 R HN 0.396 nan 8.270 nan 0.000 0.464 254 D N 1.590 122.094 120.400 0.173 0.000 2.399 254 D HA 0.194 4.834 4.640 0.000 0.000 0.241 254 D C -0.967 175.566 176.300 0.390 0.000 1.133 254 D CA 0.716 54.846 54.000 0.218 0.000 0.890 254 D CB 0.480 41.365 40.800 0.142 0.000 1.201 254 D HN 0.312 nan 8.370 nan 0.000 0.432 255 F N 0.934 120.976 119.950 0.153 0.000 2.617 255 F HA 0.526 5.053 4.527 0.000 0.000 0.325 255 F C -1.395 174.398 175.800 -0.012 0.000 1.179 255 F CA -0.648 57.397 58.000 0.075 0.000 0.965 255 F CB 1.230 40.238 39.000 0.012 0.000 1.232 255 F HN 0.308 nan 8.300 nan 0.000 0.461 256 A N 7.207 129.644 122.820 -0.638 0.000 2.437 256 A HA 0.733 5.053 4.320 0.000 0.000 0.293 256 A C -2.591 174.514 177.584 -0.798 0.000 1.038 256 A CA -1.348 50.304 52.037 -0.641 0.000 0.708 256 A CB 0.768 19.640 19.000 -0.214 0.000 1.251 256 A HN 0.556 nan 8.150 nan 0.000 0.409 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.719 63.100 -0.635 0.000 0.800 257 P CB 0.000 31.388 31.700 -0.520 0.000 0.726