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 1ids_1_B DATA FIRST_RESID 2 DATA SEQUENCE AEYTLPDLDW DYGALEPHIS GQINELHHSK HHATYVKGAN DAVAKLEEAR DATA SEQUENCE AKEDHSAILL NEKNLAFNLA GHVNHTIWWK NLSPNGGDKP TGELAAAIAD DATA SEQUENCE AFGSFDKFRA QFHAAATTVQ GSGWAALGWD TLGNKLLIFQ VYDHQTNFPL DATA SEQUENCE GIVPLLLLDM WEHAFYLQYK NVKVDFAKAF WNVVNWADVQ SRYAAATS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.453 177.584 -0.219 0.000 1.274 2 A CA 0.000 51.963 52.037 -0.124 0.000 0.836 2 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 3 E N -0.336 119.769 120.200 -0.159 0.000 2.459 3 E HA 0.172 4.521 4.350 -0.001 0.000 0.264 3 E C -1.055 175.431 176.600 -0.191 0.000 1.055 3 E CA 0.610 56.908 56.400 -0.170 0.000 0.957 3 E CB 0.125 29.786 29.700 -0.064 0.000 0.952 3 E HN 0.394 nan 8.360 nan 0.000 0.448 4 Y N 0.538 120.848 120.300 0.018 0.000 2.309 4 Y HA 0.116 4.666 4.550 -0.001 0.000 0.327 4 Y C 0.868 176.737 175.900 -0.052 0.000 1.172 4 Y CA -0.102 58.019 58.100 0.035 0.000 1.280 4 Y CB 1.168 39.604 38.460 -0.041 0.000 1.234 4 Y HN 0.328 nan 8.280 nan 0.000 0.512 5 T N 0.677 115.328 114.554 0.162 0.000 2.906 5 T HA 0.476 4.826 4.350 -0.001 0.000 0.295 5 T C -1.103 173.615 174.700 0.030 0.000 1.061 5 T CA -1.062 61.062 62.100 0.039 0.000 1.000 5 T CB 1.506 70.403 68.868 0.047 0.000 1.103 5 T HN 0.406 nan 8.240 nan 0.000 0.486 6 L N 4.249 125.419 121.223 -0.088 0.000 2.456 6 L HA 0.400 4.740 4.340 -0.001 0.000 0.277 6 L C -2.022 174.832 176.870 -0.027 0.000 1.124 6 L CA -1.585 53.146 54.840 -0.181 0.000 0.880 6 L CB -0.167 41.710 42.059 -0.304 0.000 1.192 6 L HN 0.521 nan 8.230 nan 0.000 0.463 7 P HA 0.130 nan 4.420 nan 0.000 0.275 7 P C -0.899 176.456 177.300 0.091 0.000 1.228 7 P CA -0.382 62.786 63.100 0.114 0.000 0.786 7 P CB 0.714 32.536 31.700 0.204 0.000 0.927 8 D N 1.153 121.546 120.400 -0.011 0.000 2.362 8 D HA 0.198 4.837 4.640 -0.001 0.000 0.242 8 D C 0.592 176.688 176.300 -0.341 0.000 1.132 8 D CA -0.046 53.878 54.000 -0.127 0.000 0.907 8 D CB 0.686 41.410 40.800 -0.126 0.000 1.195 8 D HN 0.240 nan 8.370 nan 0.000 0.429 9 L N 1.432 122.268 121.223 -0.644 0.000 2.453 9 L HA 0.093 4.432 4.340 -0.001 0.000 0.261 9 L C 1.218 177.675 176.870 -0.689 0.000 1.179 9 L CA -0.328 53.959 54.840 -0.922 0.000 0.813 9 L CB 0.590 41.869 42.059 -1.299 0.000 1.110 9 L HN 0.271 nan 8.230 nan 0.000 0.466 10 D N 0.484 120.403 120.400 -0.803 0.000 2.350 10 D HA 0.064 4.703 4.640 -0.001 0.000 0.213 10 D C -0.235 175.899 176.300 -0.278 0.000 1.031 10 D CA 0.516 54.259 54.000 -0.429 0.000 0.861 10 D CB 0.373 41.038 40.800 -0.225 0.000 0.926 10 D HN 0.353 nan 8.370 nan 0.000 0.520 11 W N 0.015 121.235 121.300 -0.134 0.000 3.047 11 W HA 0.414 5.073 4.660 -0.001 0.000 0.341 11 W C -0.291 176.113 176.519 -0.191 0.000 1.225 11 W CA -0.912 56.363 57.345 -0.117 0.000 1.150 11 W CB 0.028 29.454 29.460 -0.057 0.000 1.470 11 W HN -0.365 nan 8.180 nan 0.000 0.578 12 D N -0.146 120.358 120.400 0.173 0.000 2.357 12 D HA 0.041 4.680 4.640 -0.001 0.000 0.242 12 D C 0.906 177.328 176.300 0.202 0.000 1.153 12 D CA 0.106 54.115 54.000 0.015 0.000 0.918 12 D CB 0.737 41.566 40.800 0.048 0.000 1.181 12 D HN 0.233 nan 8.370 nan 0.000 0.435 13 Y N 0.678 121.091 120.300 0.188 0.000 2.193 13 Y HA -0.064 4.486 4.550 -0.001 0.000 0.285 13 Y C 2.302 178.350 175.900 0.247 0.000 1.166 13 Y CA 1.697 59.936 58.100 0.231 0.000 1.181 13 Y CB -0.484 38.063 38.460 0.145 0.000 0.976 13 Y HN 0.499 nan 8.280 nan 0.000 0.520 14 G N -1.463 107.522 108.800 0.309 0.000 3.448 14 G HA2 0.301 4.261 3.960 -0.001 0.000 0.261 14 G HA3 0.301 4.261 3.960 -0.001 0.000 0.261 14 G C 1.527 176.491 174.900 0.107 0.000 1.173 14 G CA 0.404 45.619 45.100 0.192 0.000 0.835 14 G HN 0.407 nan 8.290 nan 0.000 0.534 15 A N 0.318 123.193 122.820 0.092 0.000 2.015 15 A HA 0.154 4.474 4.320 -0.001 0.000 0.219 15 A C 2.022 179.503 177.584 -0.172 0.000 1.163 15 A CA 0.625 52.639 52.037 -0.039 0.000 0.646 15 A CB -0.113 18.874 19.000 -0.023 0.000 0.806 15 A HN 0.401 nan 8.150 nan 0.000 0.448 16 L N -0.054 121.045 121.223 -0.208 0.000 2.592 16 L HA 0.099 4.438 4.340 -0.001 0.000 0.227 16 L C 0.216 177.095 176.870 0.016 0.000 1.127 16 L CA -0.299 54.446 54.840 -0.158 0.000 0.884 16 L CB -0.313 41.612 42.059 -0.223 0.000 1.065 16 L HN 0.348 nan 8.230 nan 0.000 0.457 17 E N 2.194 122.400 120.200 0.011 0.000 2.418 17 E HA -0.012 4.337 4.350 -0.001 0.000 0.261 17 E C -1.463 175.050 176.600 -0.145 0.000 1.070 17 E CA -0.975 55.414 56.400 -0.019 0.000 0.931 17 E CB 0.534 30.235 29.700 0.001 0.000 0.954 17 E HN 0.035 nan 8.360 nan 0.000 0.439 18 P HA 0.023 nan 4.420 nan 0.000 0.261 18 P C 0.521 177.733 177.300 -0.147 0.000 1.268 18 P CA 0.455 63.433 63.100 -0.204 0.000 0.833 18 P CB 0.286 31.856 31.700 -0.218 0.000 1.231 19 H N 0.732 119.888 119.070 0.143 0.000 2.353 19 H HA 0.083 4.638 4.556 -0.001 0.000 0.300 19 H C 0.979 176.519 175.328 0.354 0.000 1.090 19 H CA 0.997 57.181 56.048 0.227 0.000 1.327 19 H CB 0.080 29.914 29.762 0.120 0.000 1.383 19 H HN 0.226 nan 8.280 nan 0.000 0.508 20 I N 1.614 122.411 120.570 0.378 0.000 2.468 20 I HA 0.066 4.235 4.170 -0.001 0.000 0.285 20 I C 0.042 176.333 176.117 0.290 0.000 1.039 20 I CA -0.707 60.847 61.300 0.423 0.000 1.074 20 I CB 1.980 40.248 38.000 0.445 0.000 1.228 20 I HN 0.019 nan 8.210 nan 0.000 0.436 21 S N 3.733 119.591 115.700 0.262 0.000 2.560 21 S HA 0.134 4.604 4.470 -0.001 0.000 0.284 21 S C 1.354 176.091 174.600 0.228 0.000 1.327 21 S CA 0.110 58.421 58.200 0.185 0.000 1.055 21 S CB 1.497 64.776 63.200 0.132 0.000 0.868 21 S HN 0.853 nan 8.310 nan 0.000 0.506 22 G N 1.243 110.160 108.800 0.194 0.000 2.443 22 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.219 22 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.219 22 G C 1.261 176.262 174.900 0.169 0.000 1.131 22 G CA 0.738 45.979 45.100 0.235 0.000 0.775 22 G HN 0.836 nan 8.290 nan 0.000 0.547 23 Q N -0.243 119.635 119.800 0.130 0.000 2.084 23 Q HA -0.040 4.300 4.340 -0.001 0.000 0.202 23 Q C 2.511 178.578 176.000 0.112 0.000 0.978 23 Q CA 0.999 56.854 55.803 0.086 0.000 0.844 23 Q CB -0.162 28.622 28.738 0.077 0.000 0.898 23 Q HN 0.553 nan 8.270 nan 0.000 0.426 24 I N 1.004 121.683 120.570 0.181 0.000 2.252 24 I HA -0.265 3.905 4.170 -0.001 0.000 0.245 24 I C 1.873 178.216 176.117 0.377 0.000 1.102 24 I CA 0.704 62.149 61.300 0.241 0.000 1.385 24 I CB -0.275 37.884 38.000 0.265 0.000 1.064 24 I HN 0.239 nan 8.210 nan 0.000 0.414 25 N N 0.687 119.645 118.700 0.430 0.000 2.120 25 N HA -0.242 4.497 4.740 -0.001 0.000 0.188 25 N C 1.715 177.308 175.510 0.137 0.000 1.024 25 N CA 1.357 54.743 53.050 0.560 0.000 0.852 25 N CB -0.296 38.574 38.487 0.639 0.000 1.003 25 N HN 0.444 nan 8.380 nan 0.000 0.424 26 E N 0.749 120.772 120.200 -0.294 0.000 2.031 26 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 26 E C 2.035 178.507 176.600 -0.214 0.000 0.994 26 E CA 0.826 56.742 56.400 -0.807 0.000 0.800 26 E CB -0.166 29.135 29.700 -0.665 0.000 0.752 26 E HN 0.235 nan 8.360 nan 0.000 0.447 27 L N -0.001 121.223 121.223 0.002 0.000 2.017 27 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 27 L C 2.731 179.781 176.870 0.300 0.000 1.073 27 L CA 1.761 56.662 54.840 0.101 0.000 0.745 27 L CB -0.635 41.507 42.059 0.139 0.000 0.894 27 L HN 0.395 nan 8.230 nan 0.000 0.432 28 H N -1.458 117.820 119.070 0.348 0.000 2.319 28 H HA -0.258 4.298 4.556 -0.001 0.000 0.299 28 H C 2.420 178.115 175.328 0.612 0.000 1.092 28 H CA 1.892 58.260 56.048 0.533 0.000 1.302 28 H CB 0.170 30.402 29.762 0.784 0.000 1.373 28 H HN 0.376 nan 8.280 nan 0.000 0.497 29 H N -0.286 119.078 119.070 0.490 0.000 2.268 29 H HA -0.100 4.455 4.556 -0.001 0.000 0.304 29 H C 2.532 177.936 175.328 0.127 0.000 1.064 29 H CA 1.679 57.879 56.048 0.254 0.000 1.316 29 H CB -0.046 29.634 29.762 -0.137 0.000 1.386 29 H HN 0.425 nan 8.280 nan 0.000 0.496 30 S N -0.043 115.635 115.700 -0.035 0.000 2.481 30 S HA -0.019 4.450 4.470 -0.001 0.000 0.231 30 S C 1.594 176.112 174.600 -0.137 0.000 0.996 30 S CA 0.532 58.651 58.200 -0.135 0.000 0.942 30 S CB 0.192 63.372 63.200 -0.034 0.000 0.768 30 S HN 0.279 nan 8.310 nan 0.000 0.520 31 K N 0.493 120.826 120.400 -0.110 0.000 2.344 31 K HA 0.268 4.588 4.320 -0.001 0.000 0.229 31 K C 2.075 178.494 176.600 -0.303 0.000 1.112 31 K CA 0.619 56.768 56.287 -0.230 0.000 0.850 31 K CB -1.162 31.143 32.500 -0.324 0.000 1.311 31 K HN 0.351 nan 8.250 nan 0.000 0.448 32 H N 0.920 119.877 119.070 -0.189 0.000 2.267 32 H HA -0.147 4.408 4.556 -0.001 0.000 0.297 32 H C 2.250 177.303 175.328 -0.457 0.000 1.080 32 H CA 2.019 57.844 56.048 -0.371 0.000 1.278 32 H CB -0.382 29.170 29.762 -0.349 0.000 1.365 32 H HN 0.446 nan 8.280 nan 0.000 0.489 33 H N 0.219 119.196 119.070 -0.155 0.000 2.353 33 H HA -0.049 4.507 4.556 -0.001 0.000 0.300 33 H C 2.260 177.521 175.328 -0.111 0.000 1.090 33 H CA 0.850 56.857 56.048 -0.068 0.000 1.327 33 H CB 0.212 30.087 29.762 0.188 0.000 1.383 33 H HN 0.346 nan 8.280 nan 0.000 0.508 34 A N -0.272 122.479 122.820 -0.115 0.000 1.972 34 A HA -0.152 4.168 4.320 -0.001 0.000 0.219 34 A C 2.400 179.879 177.584 -0.176 0.000 1.169 34 A CA 1.875 53.786 52.037 -0.210 0.000 0.635 34 A CB -0.813 18.047 19.000 -0.233 0.000 0.810 34 A HN 0.483 nan 8.150 nan 0.000 0.446 35 T N -1.222 113.185 114.554 -0.245 0.000 2.821 35 T HA -0.098 4.251 4.350 -0.001 0.000 0.267 35 T C 1.624 176.196 174.700 -0.213 0.000 1.046 35 T CA 1.590 63.528 62.100 -0.270 0.000 1.139 35 T CB -0.382 68.257 68.868 -0.381 0.000 0.871 35 T HN 0.585 nan 8.240 nan 0.000 0.454 36 Y N 0.824 121.100 120.300 -0.041 0.000 2.263 36 Y HA -0.001 4.549 4.550 -0.001 0.000 0.292 36 Y C 2.514 178.352 175.900 -0.102 0.000 1.130 36 Y CA -0.286 57.777 58.100 -0.063 0.000 1.179 36 Y CB -1.078 37.317 38.460 -0.109 0.000 0.998 36 Y HN 0.005 nan 8.280 nan 0.000 0.532 37 V N 0.469 120.367 119.914 -0.027 0.000 2.295 37 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 37 V C 2.395 178.433 176.094 -0.093 0.000 1.049 37 V CA 2.292 64.437 62.300 -0.257 0.000 1.024 37 V CB -0.643 30.959 31.823 -0.369 0.000 0.648 37 V HN 0.306 nan 8.190 nan 0.000 0.447 38 K N 1.043 121.406 120.400 -0.061 0.000 2.026 38 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 38 K C 2.103 178.719 176.600 0.028 0.000 1.048 38 K CA 2.002 58.277 56.287 -0.021 0.000 0.929 38 K CB -1.005 31.471 32.500 -0.040 0.000 0.713 38 K HN 0.360 nan 8.250 nan 0.000 0.439 39 G N -0.027 108.802 108.800 0.049 0.000 2.422 39 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.218 39 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.218 39 G C 1.646 176.612 174.900 0.111 0.000 1.146 39 G CA 0.932 46.095 45.100 0.104 0.000 0.769 39 G HN 0.476 nan 8.290 nan 0.000 0.547 40 A N 1.020 123.887 122.820 0.078 0.000 1.930 40 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 40 A C 2.292 179.996 177.584 0.200 0.000 1.175 40 A CA 1.786 53.866 52.037 0.070 0.000 0.627 40 A CB -0.377 18.531 19.000 -0.154 0.000 0.815 40 A HN 0.338 nan 8.150 nan 0.000 0.443 41 N N 0.354 119.175 118.700 0.201 0.000 2.142 41 N HA -0.110 4.629 4.740 -0.001 0.000 0.186 41 N C 1.063 176.643 175.510 0.117 0.000 1.023 41 N CA 1.492 54.652 53.050 0.184 0.000 0.852 41 N CB -0.398 38.157 38.487 0.113 0.000 0.998 41 N HN 0.407 nan 8.380 nan 0.000 0.424 42 D N 0.680 121.136 120.400 0.094 0.000 2.144 42 D HA -0.005 4.635 4.640 -0.001 0.000 0.200 42 D C 1.798 178.151 176.300 0.088 0.000 0.978 42 D CA 0.927 54.972 54.000 0.076 0.000 0.833 42 D CB -0.257 40.583 40.800 0.065 0.000 0.961 42 D HN 0.209 nan 8.370 nan 0.000 0.470 43 A N 0.330 123.216 122.820 0.110 0.000 1.933 43 A HA -0.123 4.197 4.320 -0.001 0.000 0.218 43 A C 2.434 180.085 177.584 0.112 0.000 1.175 43 A CA 1.075 53.180 52.037 0.113 0.000 0.628 43 A CB -0.666 18.412 19.000 0.129 0.000 0.814 43 A HN 0.151 nan 8.150 nan 0.000 0.444 44 V N -0.311 119.681 119.914 0.129 0.000 2.515 44 V HA -0.198 3.922 4.120 -0.001 0.000 0.250 44 V C 2.975 179.121 176.094 0.086 0.000 1.058 44 V CA 1.769 64.141 62.300 0.120 0.000 1.064 44 V CB -0.979 30.932 31.823 0.147 0.000 0.675 44 V HN 0.612 nan 8.190 nan 0.000 0.461 45 A N -0.787 122.078 122.820 0.075 0.000 1.929 45 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 45 A C 2.293 179.909 177.584 0.053 0.000 1.176 45 A CA 1.236 53.306 52.037 0.054 0.000 0.628 45 A CB -0.336 18.691 19.000 0.045 0.000 0.816 45 A HN 0.336 nan 8.150 nan 0.000 0.444 46 K N -0.228 120.209 120.400 0.061 0.000 2.148 46 K HA 0.032 4.352 4.320 -0.001 0.000 0.204 46 K C 1.832 178.474 176.600 0.070 0.000 1.050 46 K CA 0.869 57.191 56.287 0.058 0.000 0.942 46 K CB -0.479 32.060 32.500 0.065 0.000 0.724 46 K HN 0.537 nan 8.250 nan 0.000 0.446 47 L N 0.602 121.877 121.223 0.088 0.000 2.109 47 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 47 L C 2.294 179.225 176.870 0.102 0.000 1.086 47 L CA 1.118 56.028 54.840 0.116 0.000 0.760 47 L CB -0.225 41.902 42.059 0.112 0.000 0.910 47 L HN 0.208 nan 8.230 nan 0.000 0.437 48 E N -0.162 120.081 120.200 0.071 0.000 2.051 48 E HA -0.296 4.053 4.350 -0.001 0.000 0.192 48 E C 2.045 178.664 176.600 0.032 0.000 0.991 48 E CA 1.458 57.889 56.400 0.051 0.000 0.799 48 E CB 0.018 29.741 29.700 0.038 0.000 0.748 48 E HN 0.432 nan 8.360 nan 0.000 0.449 49 E N 0.387 120.601 120.200 0.024 0.000 2.051 49 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 49 E C 2.014 178.598 176.600 -0.028 0.000 0.991 49 E CA 1.058 57.459 56.400 0.002 0.000 0.799 49 E CB -0.075 29.630 29.700 0.007 0.000 0.748 49 E HN 0.222 nan 8.360 nan 0.000 0.449 50 A N 1.204 124.007 122.820 -0.028 0.000 1.908 50 A HA -0.193 4.127 4.320 -0.001 0.000 0.218 50 A C 2.179 179.598 177.584 -0.275 0.000 1.181 50 A CA 1.596 53.550 52.037 -0.139 0.000 0.627 50 A CB -0.496 18.477 19.000 -0.043 0.000 0.818 50 A HN 0.189 nan 8.150 nan 0.000 0.445 51 R N -0.790 119.658 120.500 -0.086 0.000 2.115 51 R HA -0.023 4.317 4.340 -0.001 0.000 0.230 51 R C 2.400 178.674 176.300 -0.043 0.000 1.111 51 R CA 1.038 57.122 56.100 -0.026 0.000 0.976 51 R CB -0.354 30.008 30.300 0.103 0.000 0.870 51 R HN 0.530 nan 8.270 nan 0.000 0.445 52 A N 1.286 124.084 122.820 -0.036 0.000 1.929 52 A HA -0.099 4.221 4.320 -0.001 0.000 0.216 52 A C 1.711 179.269 177.584 -0.043 0.000 1.176 52 A CA 1.068 53.089 52.037 -0.026 0.000 0.628 52 A CB -0.024 18.968 19.000 -0.014 0.000 0.816 52 A HN 0.133 nan 8.150 nan 0.000 0.444 53 K N -0.594 119.764 120.400 -0.070 0.000 2.426 53 K HA 0.068 4.388 4.320 -0.001 0.000 0.193 53 K C -0.446 176.095 176.600 -0.097 0.000 1.028 53 K CA 0.462 56.706 56.287 -0.072 0.000 1.047 53 K CB 0.134 32.590 32.500 -0.072 0.000 0.821 53 K HN 0.550 nan 8.250 nan 0.000 0.513 54 E N 1.618 121.733 120.200 -0.140 0.000 2.389 54 E HA -0.192 4.158 4.350 -0.001 0.000 0.243 54 E C -0.698 175.794 176.600 -0.179 0.000 1.154 54 E CA 0.457 56.770 56.400 -0.145 0.000 0.723 54 E CB -0.959 28.707 29.700 -0.057 0.000 1.261 54 E HN 0.198 nan 8.360 nan 0.000 0.390 55 D N -0.197 120.026 120.400 -0.294 0.000 2.440 55 D HA 0.168 4.808 4.640 -0.001 0.000 0.252 55 D C -0.503 175.612 176.300 -0.309 0.000 1.180 55 D CA -0.459 53.414 54.000 -0.211 0.000 0.894 55 D CB 0.553 41.282 40.800 -0.117 0.000 1.111 55 D HN 0.128 nan 8.370 nan 0.000 0.544 56 H N 1.849 120.927 119.070 0.013 0.000 2.490 56 H HA 0.152 4.708 4.556 -0.001 0.000 0.285 56 H C 1.306 176.642 175.328 0.014 0.000 1.127 56 H CA 0.059 56.115 56.048 0.015 0.000 0.993 56 H CB 0.388 30.159 29.762 0.015 0.000 1.653 56 H HN 0.332 nan 8.280 nan 0.000 0.557 57 S N -0.569 115.185 115.700 0.090 0.000 2.447 57 S HA -0.003 4.466 4.470 -0.001 0.000 0.233 57 S C 1.734 176.371 174.600 0.062 0.000 1.006 57 S CA 0.570 58.807 58.200 0.062 0.000 0.957 57 S CB 0.256 63.475 63.200 0.032 0.000 0.773 57 S HN 0.341 nan 8.310 nan 0.000 0.507 58 A N 0.290 123.156 122.820 0.076 0.000 2.637 58 A HA 0.566 4.886 4.320 -0.001 0.000 0.293 58 A C 1.246 178.880 177.584 0.085 0.000 1.216 58 A CA -0.501 51.576 52.037 0.067 0.000 0.956 58 A CB -0.498 18.535 19.000 0.054 0.000 1.174 58 A HN 0.355 nan 8.150 nan 0.000 0.525 59 I N -0.380 120.252 120.570 0.102 0.000 2.151 59 I HA -0.266 3.904 4.170 -0.001 0.000 0.243 59 I C 2.070 178.213 176.117 0.044 0.000 1.080 59 I CA 1.680 63.026 61.300 0.077 0.000 1.339 59 I CB -0.127 37.889 38.000 0.026 0.000 1.039 59 I HN 0.496 nan 8.210 nan 0.000 0.409 60 L N -0.636 120.608 121.223 0.036 0.000 2.012 60 L HA -0.227 4.113 4.340 -0.001 0.000 0.210 60 L C 2.384 179.276 176.870 0.036 0.000 1.073 60 L CA 1.735 56.591 54.840 0.027 0.000 0.748 60 L CB -0.496 41.575 42.059 0.021 0.000 0.891 60 L HN 0.387 nan 8.230 nan 0.000 0.431 61 L N -0.069 121.179 121.223 0.041 0.000 2.017 61 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 61 L C 2.006 178.912 176.870 0.062 0.000 1.073 61 L CA 2.085 56.952 54.840 0.045 0.000 0.745 61 L CB -0.920 41.164 42.059 0.041 0.000 0.894 61 L HN 0.340 nan 8.230 nan 0.000 0.432 62 N N -0.989 117.752 118.700 0.069 0.000 2.120 62 N HA -0.170 4.570 4.740 -0.001 0.000 0.188 62 N C 1.534 177.093 175.510 0.082 0.000 1.024 62 N CA 1.138 54.237 53.050 0.082 0.000 0.852 62 N CB 0.001 38.544 38.487 0.094 0.000 1.003 62 N HN 0.397 nan 8.380 nan 0.000 0.424 63 E N 1.038 121.278 120.200 0.066 0.000 2.152 63 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 63 E C 1.639 178.287 176.600 0.079 0.000 0.983 63 E CA 0.748 57.184 56.400 0.060 0.000 0.818 63 E CB 0.019 29.739 29.700 0.033 0.000 0.758 63 E HN 0.343 nan 8.360 nan 0.000 0.467 64 K N 0.626 121.075 120.400 0.081 0.000 2.062 64 K HA -0.064 4.255 4.320 -0.001 0.000 0.205 64 K C 1.789 178.488 176.600 0.165 0.000 1.051 64 K CA 0.687 57.036 56.287 0.103 0.000 0.941 64 K CB 0.146 32.685 32.500 0.065 0.000 0.719 64 K HN -0.068 nan 8.250 nan 0.000 0.440 65 N N 1.232 120.021 118.700 0.148 0.000 2.244 65 N HA -0.155 4.585 4.740 -0.001 0.000 0.183 65 N C 1.634 177.271 175.510 0.211 0.000 1.016 65 N CA 0.680 53.849 53.050 0.199 0.000 0.866 65 N CB -0.154 38.421 38.487 0.147 0.000 0.980 65 N HN 0.127 nan 8.380 nan 0.000 0.430 66 L N 0.717 122.032 121.223 0.155 0.000 2.027 66 L HA 0.047 4.387 4.340 -0.001 0.000 0.206 66 L C 2.010 178.952 176.870 0.120 0.000 1.074 66 L CA 1.629 56.546 54.840 0.129 0.000 0.745 66 L CB -0.909 41.215 42.059 0.108 0.000 0.898 66 L HN 0.097 nan 8.230 nan 0.000 0.433 67 A N -0.935 121.965 122.820 0.135 0.000 1.873 67 A HA -0.230 4.090 4.320 -0.001 0.000 0.215 67 A C 2.266 179.954 177.584 0.173 0.000 1.186 67 A CA 1.774 53.887 52.037 0.127 0.000 0.616 67 A CB -1.194 17.877 19.000 0.118 0.000 0.823 67 A HN 0.552 nan 8.150 nan 0.000 0.442 68 F N 1.536 121.553 119.950 0.112 0.000 2.075 68 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 68 F C 2.151 178.042 175.800 0.151 0.000 1.113 68 F CA 2.154 60.261 58.000 0.177 0.000 1.218 68 F CB -0.263 38.861 39.000 0.206 0.000 0.984 68 F HN 0.216 nan 8.300 nan 0.000 0.472 69 N N 0.474 119.229 118.700 0.092 0.000 2.171 69 N HA -0.133 4.607 4.740 -0.001 0.000 0.184 69 N C 1.915 177.344 175.510 -0.134 0.000 1.021 69 N CA 1.273 54.315 53.050 -0.012 0.000 0.854 69 N CB -0.612 37.980 38.487 0.175 0.000 0.994 69 N HN 0.304 nan 8.380 nan 0.000 0.426 70 L N 1.554 122.711 121.223 -0.110 0.000 2.093 70 L HA 0.038 4.377 4.340 -0.001 0.000 0.208 70 L C 2.141 178.875 176.870 -0.226 0.000 1.085 70 L CA 1.258 55.974 54.840 -0.207 0.000 0.755 70 L CB -0.910 41.051 42.059 -0.162 0.000 0.904 70 L HN 0.062 nan 8.230 nan 0.000 0.435 71 A N -0.673 122.019 122.820 -0.213 0.000 1.898 71 A HA 0.003 4.323 4.320 -0.001 0.000 0.216 71 A C 2.337 179.595 177.584 -0.543 0.000 1.181 71 A CA 1.335 53.219 52.037 -0.254 0.000 0.620 71 A CB -1.452 17.511 19.000 -0.063 0.000 0.819 71 A HN 0.492 nan 8.150 nan 0.000 0.442 72 G N -1.120 107.160 108.800 -0.868 0.000 2.421 72 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.216 72 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.216 72 G C 1.568 176.018 174.900 -0.750 0.000 1.171 72 G CA 1.479 45.585 45.100 -1.657 0.000 0.775 72 G HN 0.690 nan 8.290 nan 0.000 0.543 73 H N 0.417 119.191 119.070 -0.494 0.000 2.321 73 H HA 0.003 4.559 4.556 -0.001 0.000 0.300 73 H C 2.582 177.808 175.328 -0.171 0.000 1.087 73 H CA 1.482 57.439 56.048 -0.152 0.000 1.319 73 H CB -0.463 29.232 29.762 -0.113 0.000 1.379 73 H HN 0.107 nan 8.280 nan 0.000 0.501 74 V N 1.034 120.709 119.914 -0.399 0.000 2.295 74 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 74 V C 2.193 178.022 176.094 -0.442 0.000 1.049 74 V CA 2.023 64.071 62.300 -0.421 0.000 1.024 74 V CB -0.522 31.106 31.823 -0.325 0.000 0.648 74 V HN 0.484 nan 8.190 nan 0.000 0.447 75 N N -0.100 118.232 118.700 -0.613 0.000 2.069 75 N HA -0.165 4.574 4.740 -0.001 0.000 0.191 75 N C 1.751 176.777 175.510 -0.807 0.000 1.031 75 N CA 1.731 54.208 53.050 -0.956 0.000 0.852 75 N CB -0.500 37.062 38.487 -1.542 0.000 1.018 75 N HN 0.637 nan 8.380 nan 0.000 0.423 76 H N -0.813 117.902 119.070 -0.591 0.000 2.428 76 H HA 0.092 4.647 4.556 -0.001 0.000 0.296 76 H C 1.835 176.999 175.328 -0.274 0.000 1.062 76 H CA 1.417 57.144 56.048 -0.534 0.000 1.350 76 H CB -0.194 28.971 29.762 -0.994 0.000 1.403 76 H HN 0.136 nan 8.280 nan 0.000 0.533 77 T N 0.210 114.759 114.554 -0.009 0.000 2.821 77 T HA -0.083 4.267 4.350 -0.001 0.000 0.267 77 T C 2.025 176.809 174.700 0.139 0.000 1.046 77 T CA 1.170 63.412 62.100 0.237 0.000 1.139 77 T CB -0.136 68.749 68.868 0.028 0.000 0.871 77 T HN 0.253 nan 8.240 nan 0.000 0.454 78 I N 0.027 120.595 120.570 -0.004 0.000 2.406 78 I HA -0.075 4.094 4.170 -0.001 0.000 0.249 78 I C 2.398 178.575 176.117 0.100 0.000 1.122 78 I CA 0.741 62.054 61.300 0.022 0.000 1.431 78 I CB -0.283 37.683 38.000 -0.056 0.000 1.087 78 I HN 0.448 nan 8.210 nan 0.000 0.424 79 W N 1.726 122.936 121.300 -0.151 0.000 2.315 79 W HA -0.288 4.371 4.660 -0.001 0.000 0.323 79 W C 2.094 178.624 176.519 0.019 0.000 1.233 79 W CA 1.756 59.026 57.345 -0.124 0.000 1.267 79 W CB -0.775 28.487 29.460 -0.330 0.000 1.160 79 W HN 0.174 nan 8.180 nan 0.000 0.474 80 W N 0.687 122.078 121.300 0.152 0.000 2.350 80 W HA -0.179 4.480 4.660 -0.001 0.000 0.289 80 W C 2.450 178.995 176.519 0.045 0.000 1.215 80 W CA 0.702 58.070 57.345 0.038 0.000 1.236 80 W CB -0.611 28.878 29.460 0.048 0.000 1.130 80 W HN -0.274 nan 8.180 nan 0.000 0.541 81 K N 0.131 120.673 120.400 0.238 0.000 2.305 81 K HA -0.005 4.315 4.320 -0.001 0.000 0.199 81 K C 1.118 177.779 176.600 0.102 0.000 1.047 81 K CA 0.792 57.172 56.287 0.155 0.000 0.976 81 K CB -0.605 31.963 32.500 0.114 0.000 0.765 81 K HN 0.399 nan 8.250 nan 0.000 0.474 82 N N 0.183 118.915 118.700 0.053 0.000 2.494 82 N HA 0.015 4.754 4.740 -0.001 0.000 0.182 82 N C -0.098 175.325 175.510 -0.147 0.000 1.076 82 N CA 0.009 53.034 53.050 -0.041 0.000 0.908 82 N CB 0.253 38.751 38.487 0.019 0.000 0.967 82 N HN -0.012 nan 8.380 nan 0.000 0.449 83 L N -0.074 121.114 121.223 -0.058 0.000 2.325 83 L HA 0.465 4.804 4.340 -0.001 0.000 0.278 83 L C -0.231 176.654 176.870 0.024 0.000 1.023 83 L CA -0.466 54.308 54.840 -0.110 0.000 0.811 83 L CB 1.929 43.937 42.059 -0.084 0.000 1.249 83 L HN -0.189 nan 8.230 nan 0.000 0.431 84 S N 1.678 117.254 115.700 -0.206 0.000 2.535 84 S HA 0.453 4.922 4.470 -0.001 0.000 0.272 84 S C -2.284 172.141 174.600 -0.291 0.000 1.149 84 S CA -0.837 57.244 58.200 -0.198 0.000 0.888 84 S CB 1.999 65.169 63.200 -0.050 0.000 1.110 84 S HN 0.386 nan 8.310 nan 0.000 0.463 85 P HA 0.075 nan 4.420 nan 0.000 0.229 85 P C 0.133 177.377 177.300 -0.094 0.000 1.160 85 P CA 0.671 63.649 63.100 -0.204 0.000 0.777 85 P CB -0.007 31.582 31.700 -0.185 0.000 0.814 86 N N -0.014 118.646 118.700 -0.066 0.000 2.321 86 N HA 0.140 4.879 4.740 -0.001 0.000 0.242 86 N C 1.042 176.539 175.510 -0.021 0.000 1.141 86 N CA 0.111 53.146 53.050 -0.025 0.000 0.864 86 N CB 0.509 38.995 38.487 -0.002 0.000 1.100 86 N HN 0.120 nan 8.380 nan 0.000 0.510 87 G N -0.857 107.909 108.800 -0.056 0.000 2.543 87 G HA2 0.617 4.577 3.960 -0.001 0.000 0.267 87 G HA3 0.617 4.577 3.960 -0.001 0.000 0.267 87 G C 0.506 175.391 174.900 -0.025 0.000 1.406 87 G CA 0.127 45.190 45.100 -0.062 0.000 1.048 87 G HN 0.339 nan 8.290 nan 0.000 0.548 88 G N -1.230 107.565 108.800 -0.008 0.000 2.615 88 G HA2 0.218 4.178 3.960 -0.001 0.000 0.218 88 G HA3 0.218 4.178 3.960 -0.001 0.000 0.218 88 G C -0.045 174.965 174.900 0.184 0.000 1.339 88 G CA 0.729 45.869 45.100 0.067 0.000 0.884 88 G HN 1.635 nan 8.290 nan 0.000 0.559 89 D N -1.487 118.964 120.400 0.085 0.000 3.665 89 D HA -0.067 4.573 4.640 -0.001 0.000 0.213 89 D C 0.342 176.555 176.300 -0.144 0.000 1.444 89 D CA 1.584 55.572 54.000 -0.021 0.000 1.120 89 D CB -0.632 40.160 40.800 -0.014 0.000 0.670 89 D HN 0.814 nan 8.370 nan 0.000 0.817 90 K N 0.237 120.392 120.400 -0.409 0.000 2.512 90 K HA 0.589 4.908 4.320 -0.001 0.000 0.263 90 K C -2.735 173.258 176.600 -1.012 0.000 0.966 90 K CA -1.609 54.099 56.287 -0.965 0.000 0.851 90 K CB 2.275 34.201 32.500 -0.958 0.000 1.395 90 K HN 0.177 nan 8.250 nan 0.000 0.440 91 P HA 0.066 nan 4.420 nan 0.000 0.274 91 P C -0.694 176.309 177.300 -0.496 0.000 1.246 91 P CA -0.205 62.377 63.100 -0.864 0.000 0.795 91 P CB 0.806 31.938 31.700 -0.948 0.000 1.006 92 T N -3.430 110.952 114.554 -0.287 0.000 2.901 92 T HA 0.675 5.024 4.350 -0.001 0.000 0.293 92 T C 0.357 174.973 174.700 -0.141 0.000 1.084 92 T CA 0.105 62.085 62.100 -0.201 0.000 1.008 92 T CB 1.357 70.139 68.868 -0.145 0.000 1.170 92 T HN 0.803 nan 8.240 nan 0.000 0.509 93 G N 1.201 109.934 108.800 -0.113 0.000 2.525 93 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.248 93 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.248 93 G C 0.558 175.407 174.900 -0.086 0.000 1.238 93 G CA 0.603 45.658 45.100 -0.075 0.000 0.926 93 G HN 0.959 nan 8.290 nan 0.000 0.574 94 E N -0.711 119.460 120.200 -0.048 0.000 2.065 94 E HA -0.200 4.150 4.350 -0.001 0.000 0.201 94 E C 2.721 179.201 176.600 -0.199 0.000 1.016 94 E CA 1.752 58.136 56.400 -0.027 0.000 0.818 94 E CB -0.175 29.598 29.700 0.121 0.000 0.749 94 E HN 0.388 nan 8.360 nan 0.000 0.453 95 L N 0.793 121.836 121.223 -0.300 0.000 2.013 95 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 95 L C 2.218 178.873 176.870 -0.358 0.000 1.073 95 L CA 2.281 56.826 54.840 -0.493 0.000 0.753 95 L CB -0.793 41.089 42.059 -0.295 0.000 0.890 95 L HN 0.106 nan 8.230 nan 0.000 0.432 96 A N -0.917 121.737 122.820 -0.276 0.000 1.877 96 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 96 A C 2.427 179.910 177.584 -0.169 0.000 1.186 96 A CA 2.102 53.988 52.037 -0.252 0.000 0.620 96 A CB -1.206 17.647 19.000 -0.244 0.000 0.822 96 A HN 0.562 nan 8.150 nan 0.000 0.443 97 A N -0.329 122.409 122.820 -0.137 0.000 1.898 97 A HA 0.208 4.528 4.320 -0.001 0.000 0.216 97 A C 2.513 180.056 177.584 -0.069 0.000 1.181 97 A CA 2.029 54.017 52.037 -0.081 0.000 0.620 97 A CB -1.020 17.948 19.000 -0.055 0.000 0.819 97 A HN 1.049 nan 8.150 nan 0.000 0.442 98 A N -0.013 122.736 122.820 -0.117 0.000 1.877 98 A HA -0.095 4.225 4.320 -0.001 0.000 0.216 98 A C 2.144 179.696 177.584 -0.054 0.000 1.186 98 A CA 1.578 53.560 52.037 -0.092 0.000 0.620 98 A CB -0.605 18.212 19.000 -0.305 0.000 0.822 98 A HN 0.486 nan 8.150 nan 0.000 0.443 99 I N -0.426 120.085 120.570 -0.098 0.000 2.252 99 I HA -0.262 3.908 4.170 -0.001 0.000 0.245 99 I C 2.968 179.163 176.117 0.130 0.000 1.102 99 I CA 1.031 62.346 61.300 0.026 0.000 1.385 99 I CB -0.302 37.581 38.000 -0.194 0.000 1.064 99 I HN 0.372 nan 8.210 nan 0.000 0.414 100 A N 0.004 122.847 122.820 0.039 0.000 1.933 100 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 100 A C 1.846 179.455 177.584 0.042 0.000 1.175 100 A CA 1.760 53.831 52.037 0.056 0.000 0.628 100 A CB -0.439 18.565 19.000 0.008 0.000 0.814 100 A HN 0.350 nan 8.150 nan 0.000 0.444 101 D N -0.817 119.588 120.400 0.010 0.000 2.349 101 D HA 0.257 4.896 4.640 -0.001 0.000 0.224 101 D C 1.436 177.708 176.300 -0.047 0.000 1.029 101 D CA 0.950 54.946 54.000 -0.007 0.000 0.879 101 D CB 0.396 41.197 40.800 0.001 0.000 0.906 101 D HN 0.469 nan 8.370 nan 0.000 0.528 102 A N -0.930 121.829 122.820 -0.102 0.000 2.211 102 A HA 0.195 4.514 4.320 -0.001 0.000 0.208 102 A C 0.982 178.199 177.584 -0.613 0.000 1.250 102 A CA -0.120 51.708 52.037 -0.350 0.000 0.935 102 A CB 0.291 19.024 19.000 -0.444 0.000 0.982 102 A HN 0.059 nan 8.150 nan 0.000 0.490 103 F N -1.359 118.632 119.950 0.067 0.000 2.798 103 F HA 0.429 4.956 4.527 -0.001 0.000 0.328 103 F C 1.759 177.593 175.800 0.057 0.000 1.098 103 F CA 0.360 58.413 58.000 0.089 0.000 1.172 103 F CB 1.097 40.203 39.000 0.175 0.000 1.072 103 F HN 0.351 nan 8.300 nan 0.000 0.555 104 G N 0.565 109.453 108.800 0.147 0.000 3.079 104 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.214 104 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.214 104 G C 0.371 175.327 174.900 0.094 0.000 1.335 104 G CA 0.186 45.343 45.100 0.094 0.000 0.822 104 G HN 0.747 nan 8.290 nan 0.000 0.545 105 S N -1.139 114.640 115.700 0.133 0.000 2.705 105 S HA 0.694 5.164 4.470 -0.001 0.000 0.280 105 S C 0.420 175.115 174.600 0.157 0.000 1.174 105 S CA 0.384 58.654 58.200 0.115 0.000 0.823 105 S CB 1.353 64.599 63.200 0.077 0.000 1.162 105 S HN 1.272 nan 8.310 nan 0.000 0.487 106 F N 1.441 121.379 119.950 -0.019 0.000 2.146 106 F HA 0.053 4.579 4.527 -0.001 0.000 0.298 106 F C 1.747 177.542 175.800 -0.009 0.000 1.096 106 F CA 1.945 59.916 58.000 -0.049 0.000 1.275 106 F CB -0.385 38.514 39.000 -0.169 0.000 1.008 106 F HN 0.637 nan 8.300 nan 0.000 0.480 107 D N 0.469 120.856 120.400 -0.022 0.000 2.144 107 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 107 D C 2.131 178.327 176.300 -0.173 0.000 0.984 107 D CA 1.237 55.147 54.000 -0.150 0.000 0.834 107 D CB -0.261 40.516 40.800 -0.039 0.000 0.955 107 D HN 0.346 nan 8.370 nan 0.000 0.465 108 K N -0.228 120.139 120.400 -0.054 0.000 2.148 108 K HA -0.103 4.217 4.320 -0.001 0.000 0.204 108 K C 1.966 178.536 176.600 -0.049 0.000 1.050 108 K CA 0.457 56.739 56.287 -0.009 0.000 0.942 108 K CB -0.155 32.397 32.500 0.087 0.000 0.724 108 K HN 0.095 nan 8.250 nan 0.000 0.446 109 F N 1.558 121.349 119.950 -0.265 0.000 2.113 109 F HA -0.115 4.412 4.527 -0.001 0.000 0.297 109 F C 2.268 177.790 175.800 -0.463 0.000 1.103 109 F CA 1.307 58.981 58.000 -0.543 0.000 1.248 109 F CB -0.148 38.467 39.000 -0.643 0.000 0.999 109 F HN -0.207 nan 8.300 nan 0.000 0.475 110 R N 0.416 120.432 120.500 -0.808 0.000 2.081 110 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 110 R C 2.397 178.466 176.300 -0.385 0.000 1.131 110 R CA 1.426 56.983 56.100 -0.905 0.000 0.960 110 R CB -0.704 28.913 30.300 -1.138 0.000 0.856 110 R HN 0.422 nan 8.270 nan 0.000 0.436 111 A N 0.127 122.779 122.820 -0.281 0.000 1.930 111 A HA -0.212 4.108 4.320 -0.001 0.000 0.217 111 A C 2.054 179.623 177.584 -0.025 0.000 1.175 111 A CA 1.428 53.402 52.037 -0.104 0.000 0.627 111 A CB -0.507 18.437 19.000 -0.093 0.000 0.815 111 A HN 0.512 nan 8.150 nan 0.000 0.443 112 Q N -1.897 117.840 119.800 -0.105 0.000 2.083 112 Q HA -0.123 4.216 4.340 -0.001 0.000 0.198 112 Q C 1.871 177.829 176.000 -0.069 0.000 0.969 112 Q CA 1.354 57.114 55.803 -0.071 0.000 0.838 112 Q CB -0.200 28.495 28.738 -0.072 0.000 0.900 112 Q HN 0.637 nan 8.270 nan 0.000 0.436 113 F N 0.496 120.250 119.950 -0.327 0.000 2.134 113 F HA -0.238 4.289 4.527 -0.001 0.000 0.299 113 F C 2.246 178.024 175.800 -0.037 0.000 1.097 113 F CA 2.183 60.041 58.000 -0.235 0.000 1.264 113 F CB -0.291 38.492 39.000 -0.362 0.000 1.001 113 F HN 0.288 nan 8.300 nan 0.000 0.479 114 H N -0.293 118.872 119.070 0.158 0.000 2.387 114 H HA -0.031 4.524 4.556 -0.001 0.000 0.299 114 H C 2.113 177.423 175.328 -0.030 0.000 1.090 114 H CA 1.642 57.762 56.048 0.120 0.000 1.332 114 H CB -0.295 29.569 29.762 0.170 0.000 1.386 114 H HN 0.231 nan 8.280 nan 0.000 0.516 115 A N 0.454 123.262 122.820 -0.021 0.000 1.929 115 A HA 0.064 4.384 4.320 -0.001 0.000 0.216 115 A C 2.509 180.005 177.584 -0.147 0.000 1.176 115 A CA 1.259 53.248 52.037 -0.080 0.000 0.628 115 A CB -1.039 17.960 19.000 -0.001 0.000 0.816 115 A HN 0.590 nan 8.150 nan 0.000 0.444 116 A N -0.244 122.476 122.820 -0.167 0.000 1.929 116 A HA 0.289 4.608 4.320 -0.001 0.000 0.216 116 A C 2.417 179.861 177.584 -0.233 0.000 1.176 116 A CA 1.658 53.592 52.037 -0.172 0.000 0.628 116 A CB -0.768 18.115 19.000 -0.195 0.000 0.816 116 A HN 0.912 nan 8.150 nan 0.000 0.444 117 A N -0.254 122.352 122.820 -0.357 0.000 1.929 117 A HA -0.037 4.283 4.320 -0.001 0.000 0.216 117 A C 2.271 179.671 177.584 -0.307 0.000 1.176 117 A CA 2.177 53.991 52.037 -0.372 0.000 0.628 117 A CB -1.017 17.699 19.000 -0.472 0.000 0.816 117 A HN 0.722 nan 8.150 nan 0.000 0.444 118 T N -3.329 111.014 114.554 -0.351 0.000 3.107 118 T HA 0.050 4.399 4.350 -0.001 0.000 0.249 118 T C 1.097 175.675 174.700 -0.204 0.000 1.096 118 T CA 1.226 63.142 62.100 -0.308 0.000 1.012 118 T CB -0.443 68.174 68.868 -0.419 0.000 0.977 118 T HN 0.481 nan 8.240 nan 0.000 0.527 119 T N -0.306 114.149 114.554 -0.164 0.000 3.176 119 T HA 0.423 4.772 4.350 -0.001 0.000 0.263 119 T C 0.346 174.980 174.700 -0.110 0.000 1.021 119 T CA -0.468 61.563 62.100 -0.115 0.000 0.905 119 T CB -0.397 68.421 68.868 -0.083 0.000 1.057 119 T HN 0.170 nan 8.240 nan 0.000 0.558 120 V N 2.326 122.166 119.914 -0.124 0.000 2.655 120 V HA 0.113 4.232 4.120 -0.001 0.000 0.300 120 V C 0.545 176.524 176.094 -0.191 0.000 1.044 120 V CA -0.015 62.201 62.300 -0.139 0.000 1.095 120 V CB 0.596 32.347 31.823 -0.121 0.000 0.952 120 V HN 0.530 nan 8.190 nan 0.000 0.485 121 Q N 3.670 123.309 119.800 -0.268 0.000 2.963 121 Q HA 0.527 4.867 4.340 -0.001 0.000 0.262 121 Q C 0.678 176.503 176.000 -0.293 0.000 1.318 121 Q CA 0.415 56.063 55.803 -0.257 0.000 1.089 121 Q CB 0.808 29.392 28.738 -0.257 0.000 1.424 121 Q HN 1.104 nan 8.270 nan 0.000 0.560 122 G N 0.042 108.682 108.800 -0.267 0.000 2.265 122 G HA2 -0.153 3.807 3.960 -0.001 0.000 0.246 122 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.246 122 G C -0.770 173.890 174.900 -0.401 0.000 1.299 122 G CA -0.986 43.928 45.100 -0.309 0.000 1.117 122 G HN 0.301 nan 8.290 nan 0.000 0.485 123 S N 0.190 115.525 115.700 -0.608 0.000 2.580 123 S HA 0.715 5.185 4.470 -0.001 0.000 0.274 123 S C 0.715 174.917 174.600 -0.663 0.000 1.329 123 S CA 0.851 58.424 58.200 -1.045 0.000 1.036 123 S CB 1.028 62.919 63.200 -2.182 0.000 0.919 123 S HN 2.114 nan 8.310 nan 0.000 0.515 124 G N 0.493 108.992 108.800 -0.502 0.000 2.341 124 G HA2 0.517 4.476 3.960 -0.001 0.000 0.299 124 G HA3 0.517 4.476 3.960 -0.001 0.000 0.299 124 G C -2.553 172.365 174.900 0.031 0.000 1.274 124 G CA -0.868 44.258 45.100 0.043 0.000 0.853 124 G HN 0.571 nan 8.290 nan 0.000 0.493 125 W N -0.894 120.440 121.300 0.056 0.000 3.075 125 W HA 0.775 5.435 4.660 -0.001 0.000 0.334 125 W C -0.013 176.429 176.519 -0.130 0.000 1.243 125 W CA -0.433 56.880 57.345 -0.054 0.000 1.170 125 W CB 1.961 31.386 29.460 -0.058 0.000 1.452 125 W HN 0.969 nan 8.180 nan 0.000 0.572 126 A N 1.168 123.973 122.820 -0.026 0.000 2.317 126 A HA 0.989 5.309 4.320 -0.001 0.000 0.327 126 A C -0.993 176.503 177.584 -0.147 0.000 1.178 126 A CA -0.511 51.314 52.037 -0.353 0.000 0.817 126 A CB 0.898 19.270 19.000 -1.047 0.000 1.189 126 A HN 1.116 nan 8.150 nan 0.000 0.489 127 A N 1.606 124.444 122.820 0.031 0.000 2.488 127 A HA 0.619 4.938 4.320 -0.001 0.000 0.298 127 A C -1.333 176.524 177.584 0.455 0.000 1.044 127 A CA -0.462 51.745 52.037 0.282 0.000 0.693 127 A CB 1.159 20.235 19.000 0.127 0.000 1.272 127 A HN 1.599 nan 8.150 nan 0.000 0.402 128 L N 2.410 123.975 121.223 0.569 0.000 2.265 128 L HA 0.758 5.097 4.340 -0.001 0.000 0.288 128 L C 0.383 177.527 176.870 0.456 0.000 1.058 128 L CA 0.479 55.657 54.840 0.563 0.000 0.809 128 L CB 0.920 43.335 42.059 0.592 0.000 1.179 128 L HN 0.898 nan 8.230 nan 0.000 0.429 129 G N 4.198 113.299 108.800 0.501 0.000 2.605 129 G HA2 0.334 4.294 3.960 -0.001 0.000 0.296 129 G HA3 0.334 4.294 3.960 -0.001 0.000 0.296 129 G C -2.152 173.061 174.900 0.523 0.000 1.304 129 G CA -0.607 44.775 45.100 0.471 0.000 0.941 129 G HN 0.677 nan 8.290 nan 0.000 0.475 130 W N 2.369 123.821 121.300 0.253 0.000 2.361 130 W HA 0.466 5.126 4.660 -0.001 0.000 0.314 130 W C -1.481 175.143 176.519 0.174 0.000 1.041 130 W CA -0.664 56.806 57.345 0.209 0.000 1.241 130 W CB 1.746 31.299 29.460 0.154 0.000 1.279 130 W HN 0.499 nan 8.180 nan 0.000 0.436 131 D N 3.636 123.707 120.400 -0.549 0.000 2.313 131 D HA 0.097 4.736 4.640 -0.001 0.000 0.239 131 D C 1.420 177.270 176.300 -0.751 0.000 1.142 131 D CA 0.124 53.862 54.000 -0.437 0.000 0.847 131 D CB 1.677 42.344 40.800 -0.221 0.000 1.082 131 D HN 0.364 nan 8.370 nan 0.000 0.480 132 T N 1.669 116.014 114.554 -0.349 0.000 2.904 132 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 132 T C 1.742 176.383 174.700 -0.099 0.000 1.059 132 T CA 0.214 62.231 62.100 -0.138 0.000 1.137 132 T CB -0.149 68.745 68.868 0.044 0.000 0.879 132 T HN 0.330 nan 8.240 nan 0.000 0.467 133 L N 1.959 123.122 121.223 -0.100 0.000 2.044 133 L HA 0.366 4.706 4.340 -0.001 0.000 0.205 133 L C 2.575 179.398 176.870 -0.080 0.000 1.075 133 L CA 2.006 56.811 54.840 -0.059 0.000 0.747 133 L CB -1.023 41.012 42.059 -0.040 0.000 0.903 133 L HN 0.389 nan 8.230 nan 0.000 0.435 134 G N -1.778 106.942 108.800 -0.133 0.000 2.744 134 G HA2 -0.097 3.862 3.960 -0.001 0.000 0.211 134 G HA3 -0.097 3.862 3.960 -0.001 0.000 0.211 134 G C 0.363 175.147 174.900 -0.194 0.000 1.146 134 G CA 0.371 45.390 45.100 -0.134 0.000 0.787 134 G HN 0.599 nan 8.290 nan 0.000 0.534 135 N N -0.596 117.886 118.700 -0.363 0.000 2.756 135 N HA -0.138 4.601 4.740 -0.001 0.000 0.248 135 N C -0.671 174.514 175.510 -0.542 0.000 1.062 135 N CA 0.724 53.499 53.050 -0.457 0.000 0.696 135 N CB -0.713 37.783 38.487 0.015 0.000 0.946 135 N HN 0.442 nan 8.380 nan 0.000 0.548 136 K N 0.268 120.197 120.400 -0.786 0.000 2.435 136 K HA 0.544 4.863 4.320 -0.001 0.000 0.251 136 K C -0.534 175.919 176.600 -0.245 0.000 0.954 136 K CA -0.826 55.251 56.287 -0.351 0.000 0.820 136 K CB 2.116 34.493 32.500 -0.205 0.000 1.292 136 K HN -0.034 nan 8.250 nan 0.000 0.436 137 L N 3.579 124.874 121.223 0.120 0.000 2.290 137 L HA 0.427 4.766 4.340 -0.001 0.000 0.284 137 L C -0.821 176.154 176.870 0.175 0.000 1.078 137 L CA -0.462 54.582 54.840 0.341 0.000 0.815 137 L CB 0.359 42.648 42.059 0.383 0.000 1.162 137 L HN 0.366 nan 8.230 nan 0.000 0.435 138 L N 4.533 125.910 121.223 0.257 0.000 2.371 138 L HA 0.574 4.914 4.340 -0.001 0.000 0.262 138 L C -0.621 176.318 176.870 0.115 0.000 1.006 138 L CA -0.613 54.278 54.840 0.086 0.000 0.818 138 L CB 2.800 44.705 42.059 -0.256 0.000 1.354 138 L HN 0.430 nan 8.230 nan 0.000 0.415 139 I N 1.123 121.710 120.570 0.030 0.000 2.392 139 I HA 0.418 4.588 4.170 -0.001 0.000 0.295 139 I C -1.032 174.881 176.117 -0.339 0.000 0.985 139 I CA -0.239 61.086 61.300 0.043 0.000 1.221 139 I CB 1.343 39.431 38.000 0.146 0.000 1.366 139 I HN 0.282 nan 8.210 nan 0.000 0.467 140 F N 3.146 123.172 119.950 0.127 0.000 2.561 140 F HA 0.409 4.935 4.527 -0.001 0.000 0.321 140 F C 0.145 175.964 175.800 0.032 0.000 1.065 140 F CA -0.670 57.378 58.000 0.079 0.000 0.934 140 F CB 1.653 40.702 39.000 0.082 0.000 1.215 140 F HN 0.330 nan 8.300 nan 0.000 0.471 141 Q N 2.351 122.296 119.800 0.241 0.000 2.462 141 Q HA 0.490 4.830 4.340 -0.001 0.000 0.247 141 Q C -1.605 174.506 176.000 0.186 0.000 1.044 141 Q CA -0.490 55.413 55.803 0.167 0.000 0.803 141 Q CB 1.262 30.096 28.738 0.160 0.000 1.190 141 Q HN 0.556 nan 8.270 nan 0.000 0.507 142 V N 5.173 125.233 119.914 0.243 0.000 2.508 142 V HA 0.118 4.237 4.120 -0.001 0.000 0.281 142 V C -0.425 175.939 176.094 0.450 0.000 1.041 142 V CA -0.243 62.242 62.300 0.309 0.000 1.016 142 V CB -0.006 32.003 31.823 0.310 0.000 0.984 142 V HN 0.571 nan 8.190 nan 0.000 0.478 143 Y N 3.495 123.918 120.300 0.204 0.000 2.313 143 Y HA 0.386 4.936 4.550 -0.001 0.000 0.332 143 Y C 0.903 176.908 175.900 0.174 0.000 1.071 143 Y CA -1.288 56.876 58.100 0.106 0.000 1.169 143 Y CB 0.409 38.895 38.460 0.043 0.000 1.192 143 Y HN 0.830 nan 8.280 nan 0.000 0.487 144 D N 0.225 120.773 120.400 0.246 0.000 3.996 144 D HA -0.319 4.320 4.640 -0.001 0.000 0.140 144 D C 0.873 177.512 176.300 0.566 0.000 0.829 144 D CA 2.141 56.325 54.000 0.307 0.000 1.111 144 D CB -0.565 40.435 40.800 0.333 0.000 0.516 144 D HN 0.768 nan 8.370 nan 0.000 0.517 145 H N -0.431 118.992 119.070 0.589 0.000 3.436 145 H HA 0.124 4.680 4.556 -0.001 0.000 0.244 145 H C 1.131 176.596 175.328 0.228 0.000 1.009 145 H CA 0.877 57.106 56.048 0.303 0.000 1.129 145 H CB 0.333 30.076 29.762 -0.031 0.000 1.473 145 H HN 0.414 nan 8.280 nan 0.000 0.510 146 Q N 1.331 121.368 119.800 0.395 0.000 2.165 146 Q HA 0.256 4.595 4.340 -0.001 0.000 0.245 146 Q C -0.587 175.400 176.000 -0.021 0.000 0.841 146 Q CA -0.120 55.852 55.803 0.282 0.000 1.078 146 Q CB 0.548 29.409 28.738 0.204 0.000 1.169 146 Q HN -0.001 nan 8.270 nan 0.000 0.475 147 T N 1.306 115.872 114.554 0.019 0.000 2.903 147 T HA 0.396 4.746 4.350 -0.001 0.000 0.299 147 T C -0.523 173.944 174.700 -0.388 0.000 1.093 147 T CA -0.405 61.518 62.100 -0.295 0.000 1.002 147 T CB 1.155 70.010 68.868 -0.022 0.000 1.127 147 T HN 0.261 nan 8.240 nan 0.000 0.488 148 N N 0.886 119.252 118.700 -0.556 0.000 2.929 148 N HA -0.126 4.614 4.740 -0.001 0.000 0.246 148 N C -1.088 174.328 175.510 -0.157 0.000 1.111 148 N CA 0.818 53.600 53.050 -0.446 0.000 0.679 148 N CB -1.563 36.425 38.487 -0.832 0.000 1.008 148 N HN 0.666 nan 8.380 nan 0.000 0.559 149 F N -2.706 117.095 119.950 -0.247 0.000 2.725 149 F HA 0.792 5.319 4.527 -0.001 0.000 0.309 149 F C -2.646 172.956 175.800 -0.331 0.000 1.132 149 F CA -1.679 56.066 58.000 -0.426 0.000 0.957 149 F CB 0.031 38.651 39.000 -0.632 0.000 1.286 149 F HN -0.163 nan 8.300 nan 0.000 0.440 150 P HA 0.546 nan 4.420 nan 0.000 0.280 150 P C -0.947 176.354 177.300 0.001 0.000 1.272 150 P CA -0.705 62.344 63.100 -0.085 0.000 0.819 150 P CB 1.046 32.714 31.700 -0.053 0.000 1.122 151 L N 0.148 121.363 121.223 -0.013 0.000 2.439 151 L HA 0.347 4.686 4.340 -0.001 0.000 0.269 151 L C 1.623 178.501 176.870 0.013 0.000 1.179 151 L CA 1.105 55.955 54.840 0.017 0.000 0.828 151 L CB -0.237 41.821 42.059 -0.002 0.000 1.106 151 L HN 0.862 nan 8.230 nan 0.000 0.467 152 G N 2.668 111.483 108.800 0.024 0.000 2.199 152 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.254 152 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.254 152 G C 0.307 175.223 174.900 0.027 0.000 0.982 152 G CA -0.520 44.595 45.100 0.025 0.000 0.632 152 G HN 0.366 nan 8.290 nan 0.000 0.529 153 I N 1.786 122.354 120.570 -0.003 0.000 2.618 153 I HA 0.202 4.372 4.170 -0.001 0.000 0.284 153 I C 0.970 177.104 176.117 0.028 0.000 1.146 153 I CA 0.054 61.351 61.300 -0.006 0.000 1.425 153 I CB 1.078 38.989 38.000 -0.149 0.000 1.383 153 I HN -0.070 nan 8.210 nan 0.000 0.562 154 V N 9.441 129.438 119.914 0.139 0.000 2.364 154 V HA 0.229 4.349 4.120 -0.001 0.000 0.272 154 V C -1.948 174.234 176.094 0.147 0.000 1.036 154 V CA -1.580 60.806 62.300 0.143 0.000 0.880 154 V CB 1.107 33.066 31.823 0.228 0.000 0.991 154 V HN 0.613 nan 8.190 nan 0.000 0.460 155 P HA 0.275 nan 4.420 nan 0.000 0.276 155 P C 0.153 177.521 177.300 0.113 0.000 1.230 155 P CA -0.045 63.084 63.100 0.047 0.000 0.776 155 P CB 1.721 33.369 31.700 -0.088 0.000 0.888 156 L N 1.789 123.123 121.223 0.185 0.000 2.515 156 L HA 0.321 4.661 4.340 -0.001 0.000 0.202 156 L C 0.581 177.561 176.870 0.183 0.000 1.056 156 L CA 0.308 55.271 54.840 0.205 0.000 0.847 156 L CB 0.085 42.318 42.059 0.291 0.000 1.131 156 L HN 0.253 nan 8.230 nan 0.000 0.484 157 L N 0.600 121.964 121.223 0.234 0.000 2.470 157 L HA 0.586 4.926 4.340 -0.001 0.000 0.268 157 L C -1.435 175.645 176.870 0.350 0.000 0.964 157 L CA -0.165 54.820 54.840 0.242 0.000 0.839 157 L CB 1.930 44.122 42.059 0.221 0.000 1.276 157 L HN -0.127 nan 8.230 nan 0.000 0.403 158 L N 4.842 126.275 121.223 0.351 0.000 2.354 158 L HA 0.641 4.981 4.340 -0.001 0.000 0.269 158 L C -1.387 175.785 176.870 0.504 0.000 1.005 158 L CA -0.914 54.154 54.840 0.381 0.000 0.819 158 L CB 2.204 44.353 42.059 0.151 0.000 1.311 158 L HN 0.515 nan 8.230 nan 0.000 0.423 159 L N 2.423 123.842 121.223 0.327 0.000 2.377 159 L HA 0.415 4.754 4.340 -0.001 0.000 0.270 159 L C -0.724 176.053 176.870 -0.156 0.000 0.991 159 L CA -0.298 54.471 54.840 -0.118 0.000 0.851 159 L CB 1.140 42.855 42.059 -0.573 0.000 1.218 159 L HN 0.393 nan 8.230 nan 0.000 0.420 160 D N 5.150 125.158 120.400 -0.655 0.000 2.363 160 D HA 0.110 4.750 4.640 -0.001 0.000 0.263 160 D C 0.489 176.374 176.300 -0.691 0.000 1.258 160 D CA 0.170 53.264 54.000 -1.510 0.000 0.907 160 D CB 0.743 40.255 40.800 -2.148 0.000 1.107 160 D HN 0.437 nan 8.370 nan 0.000 0.495 161 M N 2.974 122.244 119.600 -0.550 0.000 2.475 161 M HA 0.130 4.609 4.480 -0.001 0.000 0.283 161 M C -0.590 175.614 176.300 -0.160 0.000 1.165 161 M CA -0.453 54.733 55.300 -0.190 0.000 0.976 161 M CB -0.643 31.860 32.600 -0.162 0.000 1.428 161 M HN 0.326 nan 8.290 nan 0.000 0.495 162 W N 1.663 122.558 121.300 -0.675 0.000 2.218 162 W HA 0.145 4.805 4.660 -0.000 0.000 0.326 162 W C 1.489 177.510 176.519 -0.830 0.000 1.276 162 W CA -0.083 56.834 57.345 -0.714 0.000 1.210 162 W CB 0.431 29.298 29.460 -0.990 0.000 1.143 162 W HN 0.312 nan 8.180 nan 0.000 0.563 163 E N 0.591 120.444 120.200 -0.578 0.000 2.130 163 E HA -0.315 4.034 4.350 -0.001 0.000 0.196 163 E C 1.936 177.977 176.600 -0.932 0.000 0.998 163 E CA 1.875 57.696 56.400 -0.964 0.000 0.806 163 E CB -0.329 29.032 29.700 -0.565 0.000 0.738 163 E HN 0.646 nan 8.360 nan 0.000 0.459 164 H N -0.623 118.167 119.070 -0.467 0.000 2.518 164 H HA 0.128 4.684 4.556 -0.001 0.000 0.289 164 H C 1.720 176.709 175.328 -0.565 0.000 1.051 164 H CA 0.804 56.585 56.048 -0.445 0.000 1.280 164 H CB 0.011 29.473 29.762 -0.501 0.000 1.380 164 H HN 0.126 nan 8.280 nan 0.000 0.566 165 A N 0.936 123.343 122.820 -0.688 0.000 2.123 165 A HA 0.076 4.396 4.320 -0.001 0.000 0.214 165 A C 1.525 178.768 177.584 -0.569 0.000 1.152 165 A CA 0.681 52.361 52.037 -0.595 0.000 0.728 165 A CB -0.486 18.160 19.000 -0.590 0.000 0.814 165 A HN 0.597 nan 8.150 nan 0.000 0.464 166 F N -6.178 113.415 119.950 -0.596 0.000 2.912 166 F HA 0.359 4.886 4.527 -0.001 0.000 0.357 166 F C 1.351 177.080 175.800 -0.118 0.000 1.003 166 F CA -0.769 56.895 58.000 -0.560 0.000 1.132 166 F CB -0.230 38.102 39.000 -1.113 0.000 1.055 166 F HN -0.015 nan 8.300 nan 0.000 0.572 167 Y N 1.759 121.757 120.300 -0.503 0.000 2.114 167 Y HA -0.218 4.332 4.550 -0.001 0.000 0.282 167 Y C 2.270 178.159 175.900 -0.019 0.000 1.165 167 Y CA 2.603 60.571 58.100 -0.219 0.000 1.148 167 Y CB -0.345 37.910 38.460 -0.341 0.000 0.972 167 Y HN 0.163 nan 8.280 nan 0.000 0.504 168 L N -0.540 120.742 121.223 0.098 0.000 2.083 168 L HA -0.278 4.062 4.340 -0.001 0.000 0.209 168 L C 2.519 179.395 176.870 0.009 0.000 1.083 168 L CA 1.903 56.787 54.840 0.074 0.000 0.752 168 L CB -0.406 41.699 42.059 0.077 0.000 0.899 168 L HN 0.343 nan 8.230 nan 0.000 0.433 169 Q N -1.266 118.538 119.800 0.007 0.000 2.200 169 Q HA -0.108 4.232 4.340 -0.001 0.000 0.197 169 Q C 1.527 177.362 176.000 -0.273 0.000 0.953 169 Q CA 1.039 56.763 55.803 -0.132 0.000 0.851 169 Q CB 0.188 28.855 28.738 -0.118 0.000 0.938 169 Q HN 0.467 nan 8.270 nan 0.000 0.488 170 Y N -0.184 120.142 120.300 0.044 0.000 2.467 170 Y HA 0.256 4.806 4.550 -0.001 0.000 0.250 170 Y C 0.556 176.399 175.900 -0.095 0.000 1.155 170 Y CA -0.163 57.953 58.100 0.027 0.000 1.249 170 Y CB 0.731 39.249 38.460 0.097 0.000 1.146 170 Y HN 0.030 nan 8.280 nan 0.000 0.524 171 K N 0.271 120.567 120.400 -0.173 0.000 1.791 171 K HA -0.334 3.986 4.320 -0.001 0.000 0.140 171 K C 1.091 177.324 176.600 -0.612 0.000 1.312 171 K CA 1.836 57.676 56.287 -0.745 0.000 0.382 171 K CB -1.369 30.909 32.500 -0.371 0.000 0.635 171 K HN 0.419 nan 8.250 nan 0.000 0.838 172 N N 1.026 119.557 118.700 -0.282 0.000 2.446 172 N HA -0.042 4.697 4.740 -0.001 0.000 0.179 172 N C 0.150 175.667 175.510 0.011 0.000 1.054 172 N CA 1.139 54.211 53.050 0.037 0.000 0.905 172 N CB 0.182 38.718 38.487 0.082 0.000 0.973 172 N HN 0.164 nan 8.380 nan 0.000 0.448 173 V N 3.284 123.185 119.914 -0.022 0.000 2.055 173 V HA 0.038 4.158 4.120 -0.001 0.000 0.248 173 V C 1.781 177.766 176.094 -0.183 0.000 1.476 173 V CA -0.300 61.973 62.300 -0.045 0.000 1.417 173 V CB -0.235 31.615 31.823 0.044 0.000 1.465 173 V HN 0.392 nan 8.190 nan 0.000 0.502 174 K N 2.148 122.286 120.400 -0.437 0.000 2.148 174 K HA -0.111 4.209 4.320 -0.001 0.000 0.204 174 K C 1.724 178.095 176.600 -0.382 0.000 1.050 174 K CA 1.665 57.469 56.287 -0.805 0.000 0.942 174 K CB -0.349 31.454 32.500 -1.162 0.000 0.724 174 K HN 0.575 nan 8.250 nan 0.000 0.446 175 V N -0.644 119.146 119.914 -0.207 0.000 2.759 175 V HA -0.156 3.964 4.120 -0.001 0.000 0.256 175 V C 1.313 177.422 176.094 0.025 0.000 1.080 175 V CA 1.859 64.128 62.300 -0.051 0.000 1.101 175 V CB -0.412 31.437 31.823 0.043 0.000 0.698 175 V HN 0.089 nan 8.190 nan 0.000 0.477 176 D N -0.117 120.249 120.400 -0.056 0.000 2.194 176 D HA -0.034 4.606 4.640 -0.001 0.000 0.204 176 D C 1.643 177.773 176.300 -0.282 0.000 0.964 176 D CA 1.262 55.238 54.000 -0.038 0.000 0.846 176 D CB -0.169 40.693 40.800 0.103 0.000 0.962 176 D HN 0.598 nan 8.370 nan 0.000 0.490 177 F N 1.345 120.866 119.950 -0.715 0.000 2.206 177 F HA 0.056 4.582 4.527 -0.001 0.000 0.298 177 F C 2.029 177.654 175.800 -0.292 0.000 1.090 177 F CA 1.230 58.717 58.000 -0.856 0.000 1.323 177 F CB -0.311 38.242 39.000 -0.744 0.000 1.028 177 F HN -0.074 nan 8.300 nan 0.000 0.492 178 A N 0.268 122.878 122.820 -0.350 0.000 2.015 178 A HA -0.183 4.137 4.320 -0.001 0.000 0.219 178 A C 2.274 179.870 177.584 0.021 0.000 1.163 178 A CA 1.742 53.619 52.037 -0.267 0.000 0.646 178 A CB -0.765 18.160 19.000 -0.125 0.000 0.806 178 A HN 0.504 nan 8.150 nan 0.000 0.448 179 K N -0.331 120.141 120.400 0.120 0.000 2.076 179 K HA 0.100 4.419 4.320 -0.001 0.000 0.204 179 K C 2.073 178.801 176.600 0.213 0.000 1.051 179 K CA 1.047 57.493 56.287 0.266 0.000 0.949 179 K CB -0.324 32.273 32.500 0.161 0.000 0.726 179 K HN 0.281 nan 8.250 nan 0.000 0.443 180 A N 0.758 123.618 122.820 0.066 0.000 1.972 180 A HA -0.139 4.181 4.320 -0.001 0.000 0.219 180 A C 1.942 179.502 177.584 -0.040 0.000 1.169 180 A CA 1.193 53.283 52.037 0.089 0.000 0.635 180 A CB -0.871 18.257 19.000 0.213 0.000 0.810 180 A HN 0.565 nan 8.150 nan 0.000 0.446 181 F N -0.242 119.507 119.950 -0.334 0.000 2.115 181 F HA -0.259 4.267 4.527 -0.001 0.000 0.300 181 F C 1.816 177.385 175.800 -0.386 0.000 1.092 181 F CA 1.832 59.552 58.000 -0.466 0.000 1.245 181 F CB -0.677 37.898 39.000 -0.708 0.000 0.995 181 F HN 0.419 nan 8.300 nan 0.000 0.481 182 W N 0.786 121.944 121.300 -0.236 0.000 2.387 182 W HA -0.173 4.487 4.660 -0.001 0.000 0.272 182 W C 2.109 178.474 176.519 -0.257 0.000 1.224 182 W CA 0.873 58.078 57.345 -0.235 0.000 1.210 182 W CB -0.701 28.779 29.460 0.034 0.000 1.125 182 W HN 0.008 nan 8.180 nan 0.000 0.572 183 N N 0.095 118.693 118.700 -0.170 0.000 2.457 183 N HA -0.068 4.671 4.740 -0.001 0.000 0.180 183 N C 1.315 176.616 175.510 -0.348 0.000 1.050 183 N CA 1.587 54.445 53.050 -0.320 0.000 0.906 183 N CB 0.058 38.043 38.487 -0.836 0.000 0.968 183 N HN 0.225 nan 8.380 nan 0.000 0.445 184 V N -2.551 117.120 119.914 -0.406 0.000 3.253 184 V HA 0.308 4.428 4.120 -0.001 0.000 0.320 184 V C 0.519 176.325 176.094 -0.480 0.000 1.442 184 V CA -0.398 61.679 62.300 -0.371 0.000 1.097 184 V CB -0.006 31.631 31.823 -0.310 0.000 1.008 184 V HN -0.276 nan 8.190 nan 0.000 0.463 185 V N 2.760 122.294 119.914 -0.633 0.000 2.572 185 V HA 0.221 4.340 4.120 -0.001 0.000 0.291 185 V C 0.638 176.341 176.094 -0.651 0.000 1.039 185 V CA 0.304 62.097 62.300 -0.844 0.000 1.055 185 V CB 0.859 31.953 31.823 -1.215 0.000 0.969 185 V HN 0.595 nan 8.190 nan 0.000 0.482 186 N N 4.028 122.433 118.700 -0.492 0.000 2.868 186 N HA 0.155 4.895 4.740 -0.001 0.000 0.252 186 N C 0.543 175.928 175.510 -0.208 0.000 1.130 186 N CA -0.278 52.629 53.050 -0.239 0.000 1.026 186 N CB 0.064 38.492 38.487 -0.097 0.000 1.335 186 N HN 0.681 nan 8.380 nan 0.000 0.516 187 W N 2.172 123.458 121.300 -0.022 0.000 2.421 187 W HA -0.094 4.565 4.660 -0.001 0.000 0.270 187 W C 2.052 178.567 176.519 -0.007 0.000 1.233 187 W CA 0.635 57.971 57.345 -0.015 0.000 1.226 187 W CB -0.001 29.436 29.460 -0.039 0.000 1.121 187 W HN 0.589 nan 8.180 nan 0.000 0.579 188 A N -0.044 122.879 122.820 0.172 0.000 1.969 188 A HA -0.231 4.089 4.320 -0.001 0.000 0.218 188 A C 1.581 179.223 177.584 0.096 0.000 1.169 188 A CA 2.076 54.181 52.037 0.114 0.000 0.635 188 A CB -0.794 18.252 19.000 0.077 0.000 0.810 188 A HN 0.329 nan 8.150 nan 0.000 0.445 189 D N -0.715 119.730 120.400 0.076 0.000 2.123 189 D HA -0.093 4.547 4.640 -0.001 0.000 0.200 189 D C 1.763 178.116 176.300 0.088 0.000 0.976 189 D CA 1.419 55.458 54.000 0.065 0.000 0.831 189 D CB 0.033 40.857 40.800 0.040 0.000 0.974 189 D HN 0.131 nan 8.370 nan 0.000 0.469 190 V N 0.364 120.342 119.914 0.106 0.000 2.343 190 V HA -0.232 3.887 4.120 -0.001 0.000 0.247 190 V C 2.453 178.668 176.094 0.202 0.000 1.051 190 V CA 1.702 64.101 62.300 0.165 0.000 1.036 190 V CB -0.728 31.231 31.823 0.225 0.000 0.654 190 V HN 0.263 nan 8.190 nan 0.000 0.451 191 Q N -0.248 119.668 119.800 0.194 0.000 2.084 191 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 191 Q C 2.579 178.673 176.000 0.157 0.000 0.978 191 Q CA 1.913 57.813 55.803 0.162 0.000 0.844 191 Q CB -0.313 28.495 28.738 0.117 0.000 0.898 191 Q HN 0.614 nan 8.270 nan 0.000 0.426 192 S N 0.166 115.935 115.700 0.114 0.000 2.368 192 S HA -0.135 4.334 4.470 -0.001 0.000 0.225 192 S C 1.846 176.484 174.600 0.063 0.000 1.030 192 S CA 1.065 59.309 58.200 0.074 0.000 0.999 192 S CB 0.036 63.272 63.200 0.060 0.000 0.844 192 S HN 0.251 nan 8.310 nan 0.000 0.459 193 R N -1.128 119.424 120.500 0.087 0.000 2.090 193 R HA -0.028 4.312 4.340 -0.001 0.000 0.228 193 R C 2.252 178.582 176.300 0.051 0.000 1.110 193 R CA 1.551 57.693 56.100 0.070 0.000 0.973 193 R CB -0.480 29.881 30.300 0.101 0.000 0.869 193 R HN 0.611 nan 8.270 nan 0.000 0.440 194 Y N 0.861 121.143 120.300 -0.030 0.000 2.242 194 Y HA -0.133 4.416 4.550 -0.001 0.000 0.291 194 Y C 2.119 177.906 175.900 -0.190 0.000 1.137 194 Y CA 1.200 59.234 58.100 -0.111 0.000 1.181 194 Y CB -0.226 38.198 38.460 -0.059 0.000 0.989 194 Y HN 0.027 nan 8.280 nan 0.000 0.527 195 A N 0.403 123.145 122.820 -0.131 0.000 1.930 195 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 195 A C 2.374 179.817 177.584 -0.234 0.000 1.175 195 A CA 1.677 53.596 52.037 -0.195 0.000 0.627 195 A CB -1.363 17.614 19.000 -0.038 0.000 0.815 195 A HN 0.580 nan 8.150 nan 0.000 0.443 196 A N -0.337 122.387 122.820 -0.161 0.000 1.929 196 A HA 0.295 4.615 4.320 -0.001 0.000 0.216 196 A C 2.424 179.902 177.584 -0.176 0.000 1.176 196 A CA 1.651 53.613 52.037 -0.125 0.000 0.628 196 A CB -0.795 18.170 19.000 -0.058 0.000 0.816 196 A HN 0.949 nan 8.150 nan 0.000 0.444 197 A N -0.202 122.456 122.820 -0.270 0.000 1.969 197 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 197 A C 2.372 179.639 177.584 -0.528 0.000 1.169 197 A CA 2.297 54.137 52.037 -0.328 0.000 0.635 197 A CB -1.038 17.727 19.000 -0.390 0.000 0.810 197 A HN 0.676 nan 8.150 nan 0.000 0.445 198 T N -3.247 110.866 114.554 -0.734 0.000 3.009 198 T HA 0.119 4.469 4.350 -0.001 0.000 0.258 198 T C 1.322 175.849 174.700 -0.289 0.000 1.063 198 T CA 0.786 62.500 62.100 -0.644 0.000 1.139 198 T CB -0.354 67.986 68.868 -0.881 0.000 0.890 198 T HN 0.178 nan 8.240 nan 0.000 0.471 199 S N 0.000 115.556 115.700 -0.240 0.000 2.498 199 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 199 S CA 0.000 58.124 58.200 -0.126 0.000 1.107 199 S CB 0.000 63.138 63.200 -0.104 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517