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 3ms0_1_C DATA FIRST_RESID 2 DATA SEQUENCE GNKIHPIGFR LGITRDWESR WYAGKKQYRH LLLEDQRIRG LLEKELYSAG DATA SEQUENCE LARVDIERAA DNVAVTVHVA KPGVVIGRGG ERIRVLREEL AKLTGKNVAL DATA SEQUENCE NVQEVQNPNL SAPLVAQRVA EQIERRFAVR RAIKQAVQRV MESGAKGAKV DATA SEQUENCE IVSGRIGGAE QARTEWAAQG RVPLHTLRAN IDYGFALART TYGVLGVKAY DATA SEQUENCE IFLGEV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.899 174.900 -0.002 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 N N -0.338 118.358 118.700 -0.007 0.000 3.048 3 N HA 0.244 4.984 4.740 -0.000 0.000 0.225 3 N C -0.518 174.980 175.510 -0.020 0.000 1.103 3 N CA 0.182 53.223 53.050 -0.015 0.000 1.182 3 N CB -0.094 38.379 38.487 -0.024 0.000 1.553 3 N HN 0.694 nan 8.380 nan 0.000 0.584 4 K N 1.849 122.221 120.400 -0.047 0.000 5.349 4 K HA -0.123 4.197 4.320 -0.000 0.000 0.360 4 K C -0.334 176.233 176.600 -0.054 0.000 0.960 4 K CA -0.005 56.241 56.287 -0.070 0.000 1.134 4 K CB -1.515 30.980 32.500 -0.010 0.000 1.782 4 K HN 0.456 nan 8.250 nan 0.000 0.408 5 I N 0.326 120.834 120.570 -0.103 0.000 2.872 5 I HA -0.025 4.145 4.170 -0.000 0.000 0.291 5 I C 0.868 176.969 176.117 -0.026 0.000 1.216 5 I CA 0.246 61.508 61.300 -0.064 0.000 1.424 5 I CB 0.288 38.243 38.000 -0.075 0.000 1.351 5 I HN 0.531 nan 8.210 nan 0.000 0.592 6 H N 8.014 127.005 119.070 -0.133 0.000 3.145 6 H HA 0.079 4.635 4.556 -0.000 0.000 0.288 6 H C -1.506 173.741 175.328 -0.135 0.000 0.969 6 H CA -1.138 54.784 56.048 -0.210 0.000 1.444 6 H CB 0.822 30.401 29.762 -0.306 0.000 1.500 6 H HN 0.486 nan 8.280 nan 0.000 0.552 7 P HA -0.206 nan 4.420 nan 0.000 0.221 7 P C 1.513 178.687 177.300 -0.210 0.000 1.145 7 P CA 0.732 63.779 63.100 -0.088 0.000 0.795 7 P CB 0.318 32.078 31.700 0.101 0.000 0.775 8 I N 0.389 120.534 120.570 -0.708 0.000 2.163 8 I HA -0.088 4.082 4.170 -0.000 0.000 0.240 8 I C 2.661 178.563 176.117 -0.358 0.000 1.081 8 I CA 1.901 62.868 61.300 -0.555 0.000 1.353 8 I CB -2.233 35.321 38.000 -0.744 0.000 1.054 8 I HN 0.020 nan 8.210 nan 0.000 0.407 9 G N -0.203 108.389 108.800 -0.346 0.000 2.498 9 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.219 9 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.219 9 G C 1.632 176.478 174.900 -0.091 0.000 1.119 9 G CA 0.178 45.172 45.100 -0.178 0.000 0.766 9 G HN 0.292 nan 8.290 nan 0.000 0.552 10 F N 1.341 121.163 119.950 -0.213 0.000 2.187 10 F HA 0.178 4.705 4.527 -0.000 0.000 0.295 10 F C 2.336 178.054 175.800 -0.137 0.000 1.091 10 F CA 0.677 58.589 58.000 -0.147 0.000 1.308 10 F CB 0.251 39.176 39.000 -0.125 0.000 1.030 10 F HN -0.061 nan 8.300 nan 0.000 0.487 11 R N 0.713 121.111 120.500 -0.170 0.000 2.310 11 R HA 0.039 4.379 4.340 -0.000 0.000 0.202 11 R C 2.243 178.382 176.300 -0.268 0.000 0.933 11 R CA 0.032 55.992 56.100 -0.233 0.000 1.054 11 R CB -1.187 29.046 30.300 -0.112 0.000 0.985 11 R HN 0.338 nan 8.270 nan 0.000 0.489 12 L N 0.662 121.699 121.223 -0.310 0.000 2.034 12 L HA -0.206 4.134 4.340 -0.000 0.000 0.217 12 L C 1.736 178.308 176.870 -0.496 0.000 1.077 12 L CA 2.527 57.097 54.840 -0.450 0.000 0.769 12 L CB -1.204 40.584 42.059 -0.451 0.000 0.890 12 L HN 0.259 nan 8.230 nan 0.000 0.435 13 G N -0.714 107.887 108.800 -0.331 0.000 2.425 13 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.213 13 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.213 13 G C 1.638 176.465 174.900 -0.122 0.000 1.201 13 G CA 0.723 45.706 45.100 -0.195 0.000 0.799 13 G HN 0.464 nan 8.290 nan 0.000 0.534 14 I N 0.132 120.613 120.570 -0.148 0.000 2.201 14 I HA -0.028 4.142 4.170 -0.000 0.000 0.233 14 I C 2.599 178.671 176.117 -0.075 0.000 1.067 14 I CA 1.616 62.858 61.300 -0.097 0.000 1.354 14 I CB -0.281 37.650 38.000 -0.116 0.000 1.108 14 I HN 0.171 nan 8.210 nan 0.000 0.411 15 T N 1.000 115.497 114.554 -0.094 0.000 2.845 15 T HA -0.136 4.214 4.350 -0.000 0.000 0.224 15 T C 0.795 175.459 174.700 -0.060 0.000 1.102 15 T CA 0.303 62.366 62.100 -0.062 0.000 1.937 15 T CB -0.382 68.454 68.868 -0.053 0.000 1.225 15 T HN 0.275 nan 8.240 nan 0.000 0.383 16 R N 2.107 122.560 120.500 -0.078 0.000 2.491 16 R HA 0.093 4.433 4.340 -0.000 0.000 0.283 16 R C -0.889 175.354 176.300 -0.096 0.000 1.072 16 R CA -0.220 55.839 56.100 -0.069 0.000 1.048 16 R CB 0.198 30.453 30.300 -0.074 0.000 0.983 16 R HN 0.332 nan 8.270 nan 0.000 0.450 17 D N 2.727 123.125 120.400 -0.004 0.000 2.432 17 D HA 0.119 4.759 4.640 -0.000 0.000 0.258 17 D C -0.005 176.360 176.300 0.108 0.000 1.146 17 D CA -0.247 53.812 54.000 0.097 0.000 1.015 17 D CB 0.321 41.282 40.800 0.269 0.000 1.107 17 D HN 0.444 nan 8.370 nan 0.000 0.529 18 W N 0.938 122.244 121.300 0.011 0.000 2.409 18 W HA -0.078 4.582 4.660 -0.000 0.000 0.338 18 W C 1.502 178.053 176.519 0.053 0.000 1.273 18 W CA 0.261 57.620 57.345 0.023 0.000 1.299 18 W CB 0.246 29.711 29.460 0.009 0.000 1.192 18 W HN 0.589 nan 8.180 nan 0.000 0.565 19 E N 1.426 121.756 120.200 0.217 0.000 2.472 19 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 19 E C 0.304 177.049 176.600 0.241 0.000 1.046 19 E CA 0.566 57.078 56.400 0.187 0.000 0.871 19 E CB 0.232 30.014 29.700 0.137 0.000 0.806 19 E HN 0.170 nan 8.360 nan 0.000 0.533 20 S N 0.134 116.028 115.700 0.323 0.000 2.511 20 S HA 0.217 4.687 4.470 -0.000 0.000 0.233 20 S C -1.100 173.717 174.600 0.363 0.000 1.104 20 S CA -0.965 57.454 58.200 0.365 0.000 1.129 20 S CB 0.344 63.787 63.200 0.404 0.000 1.159 20 S HN 0.288 nan 8.310 nan 0.000 0.451 21 R N 4.332 125.028 120.500 0.326 0.000 2.265 21 R HA 0.795 5.135 4.340 -0.000 0.000 0.319 21 R C -0.618 175.849 176.300 0.279 0.000 1.006 21 R CA -0.601 55.582 56.100 0.138 0.000 0.880 21 R CB 0.720 31.093 30.300 0.121 0.000 1.077 21 R HN 0.623 nan 8.270 nan 0.000 0.454 22 W N 1.934 123.169 121.300 -0.108 0.000 3.370 22 W HA 0.175 4.835 4.660 -0.000 0.000 0.304 22 W C -2.529 173.951 176.519 -0.065 0.000 1.161 22 W CA -1.479 55.825 57.345 -0.068 0.000 1.132 22 W CB -0.287 29.134 29.460 -0.066 0.000 1.377 22 W HN 0.590 nan 8.180 nan 0.000 0.568 23 Y N 2.342 122.683 120.300 0.070 0.000 2.374 23 Y HA 0.739 5.289 4.550 -0.000 0.000 0.322 23 Y C -0.415 175.551 175.900 0.110 0.000 1.275 23 Y CA 0.266 58.341 58.100 -0.041 0.000 1.307 23 Y CB 1.520 39.975 38.460 -0.009 0.000 1.282 23 Y HN 0.773 nan 8.280 nan 0.000 0.509 24 A N 2.295 124.511 122.820 -1.007 0.000 2.577 24 A HA 0.586 4.906 4.320 -0.000 0.000 0.297 24 A C -0.672 176.509 177.584 -0.672 0.000 1.060 24 A CA -0.290 51.446 52.037 -0.503 0.000 0.697 24 A CB 0.470 19.328 19.000 -0.237 0.000 1.281 24 A HN 1.170 nan 8.150 nan 0.000 0.402 25 G N 0.165 108.851 108.800 -0.189 0.000 2.572 25 G HA2 0.433 4.393 3.960 -0.000 0.000 0.261 25 G HA3 0.433 4.393 3.960 -0.000 0.000 0.261 25 G C 0.658 175.576 174.900 0.031 0.000 1.197 25 G CA -0.096 44.989 45.100 -0.025 0.000 0.870 25 G HN 1.069 nan 8.290 nan 0.000 0.548 26 K N -0.168 120.254 120.400 0.036 0.000 2.574 26 K HA 0.030 4.350 4.320 -0.000 0.000 0.193 26 K C 1.328 177.967 176.600 0.065 0.000 1.035 26 K CA 0.635 56.941 56.287 0.032 0.000 0.982 26 K CB 0.149 32.656 32.500 0.011 0.000 0.795 26 K HN 0.315 nan 8.250 nan 0.000 0.491 27 K N 0.968 121.420 120.400 0.087 0.000 2.099 27 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 27 K C 1.088 177.782 176.600 0.157 0.000 1.047 27 K CA 0.960 57.307 56.287 0.099 0.000 0.963 27 K CB 0.256 32.804 32.500 0.081 0.000 0.759 27 K HN 0.309 nan 8.250 nan 0.000 0.451 28 Q N -0.769 119.142 119.800 0.184 0.000 2.084 28 Q HA 0.101 4.441 4.340 -0.000 0.000 0.230 28 Q C 0.563 176.722 176.000 0.266 0.000 0.806 28 Q CA -0.194 55.780 55.803 0.285 0.000 1.083 28 Q CB 0.487 29.340 28.738 0.192 0.000 1.208 28 Q HN 0.173 nan 8.270 nan 0.000 0.462 29 Y N 2.216 122.572 120.300 0.093 0.000 2.151 29 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 29 Y C 2.369 178.333 175.900 0.106 0.000 1.166 29 Y CA 2.265 60.414 58.100 0.083 0.000 1.163 29 Y CB 0.136 38.571 38.460 -0.041 0.000 0.974 29 Y HN 0.121 nan 8.280 nan 0.000 0.511 30 R N -0.874 119.783 120.500 0.262 0.000 2.082 30 R HA -0.206 4.134 4.340 -0.000 0.000 0.234 30 R C 2.250 178.546 176.300 -0.007 0.000 1.136 30 R CA 2.094 58.239 56.100 0.076 0.000 0.935 30 R CB -0.690 29.521 30.300 -0.148 0.000 0.842 30 R HN 0.475 nan 8.270 nan 0.000 0.430 31 H N 0.602 119.728 119.070 0.094 0.000 2.352 31 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 31 H C 2.307 177.643 175.328 0.013 0.000 1.097 31 H CA 1.784 57.859 56.048 0.045 0.000 1.311 31 H CB -0.226 29.553 29.762 0.027 0.000 1.377 31 H HN 0.276 nan 8.280 nan 0.000 0.504 32 L N 0.090 121.390 121.223 0.127 0.000 1.994 32 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 32 L C 2.635 179.472 176.870 -0.055 0.000 1.071 32 L CA 0.752 55.566 54.840 -0.044 0.000 0.745 32 L CB -0.433 41.591 42.059 -0.057 0.000 0.892 32 L HN 0.149 nan 8.230 nan 0.000 0.431 33 L N -0.337 120.981 121.223 0.157 0.000 2.201 33 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 33 L C 2.167 179.111 176.870 0.123 0.000 1.105 33 L CA 1.316 56.299 54.840 0.238 0.000 0.775 33 L CB -0.415 41.809 42.059 0.275 0.000 0.913 33 L HN 0.149 nan 8.230 nan 0.000 0.440 34 L N -0.966 120.305 121.223 0.081 0.000 2.027 34 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 34 L C 2.387 179.277 176.870 0.033 0.000 1.074 34 L CA 1.369 56.241 54.840 0.054 0.000 0.745 34 L CB -0.298 41.785 42.059 0.040 0.000 0.898 34 L HN 0.269 nan 8.230 nan 0.000 0.433 35 E N -0.418 119.788 120.200 0.010 0.000 2.107 35 E HA -0.243 4.107 4.350 -0.000 0.000 0.191 35 E C 1.762 178.337 176.600 -0.042 0.000 0.982 35 E CA 1.081 57.469 56.400 -0.020 0.000 0.809 35 E CB -0.665 29.009 29.700 -0.043 0.000 0.756 35 E HN 0.573 nan 8.360 nan 0.000 0.459 36 D N 0.827 121.185 120.400 -0.069 0.000 2.182 36 D HA -0.207 4.433 4.640 -0.000 0.000 0.201 36 D C 1.897 178.207 176.300 0.017 0.000 0.986 36 D CA 1.174 55.132 54.000 -0.070 0.000 0.847 36 D CB 0.320 41.076 40.800 -0.073 0.000 0.942 36 D HN 0.078 nan 8.370 nan 0.000 0.467 37 Q N 0.923 120.750 119.800 0.046 0.000 1.994 37 Q HA -0.123 4.217 4.340 -0.000 0.000 0.198 37 Q C 2.383 178.407 176.000 0.039 0.000 0.976 37 Q CA 1.936 57.775 55.803 0.060 0.000 0.828 37 Q CB -0.288 28.491 28.738 0.067 0.000 0.894 37 Q HN 0.376 nan 8.270 nan 0.000 0.432 38 R N -0.114 120.401 120.500 0.025 0.000 2.159 38 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 38 R C 2.024 178.332 176.300 0.013 0.000 1.131 38 R CA 1.580 57.691 56.100 0.018 0.000 0.982 38 R CB -0.803 29.504 30.300 0.012 0.000 0.868 38 R HN 0.316 nan 8.270 nan 0.000 0.453 39 I N 1.422 121.995 120.570 0.005 0.000 2.090 39 I HA -0.244 3.926 4.170 -0.000 0.000 0.236 39 I C 2.499 178.626 176.117 0.017 0.000 1.064 39 I CA 1.649 62.949 61.300 -0.001 0.000 1.324 39 I CB -0.300 37.688 38.000 -0.020 0.000 1.044 39 I HN 0.156 nan 8.210 nan 0.000 0.399 40 R N 0.853 121.371 120.500 0.030 0.000 2.152 40 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 40 R C 2.325 178.653 176.300 0.048 0.000 1.117 40 R CA 1.223 57.352 56.100 0.048 0.000 0.981 40 R CB -0.708 29.633 30.300 0.068 0.000 0.870 40 R HN 0.491 nan 8.270 nan 0.000 0.451 41 G N 1.241 110.064 108.800 0.039 0.000 2.402 41 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 41 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 41 G C 1.307 176.223 174.900 0.027 0.000 1.162 41 G CA 0.207 45.327 45.100 0.034 0.000 0.777 41 G HN 0.177 nan 8.290 nan 0.000 0.539 42 L N 0.610 121.846 121.223 0.023 0.000 2.141 42 L HA 0.161 4.501 4.340 -0.000 0.000 0.209 42 L C 2.625 179.511 176.870 0.027 0.000 1.094 42 L CA 1.179 56.031 54.840 0.020 0.000 0.763 42 L CB -0.352 41.714 42.059 0.012 0.000 0.908 42 L HN 0.199 nan 8.230 nan 0.000 0.437 43 L N -0.962 120.280 121.223 0.032 0.000 2.027 43 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 43 L C 2.571 179.479 176.870 0.063 0.000 1.074 43 L CA 1.107 55.973 54.840 0.042 0.000 0.745 43 L CB -0.867 41.218 42.059 0.042 0.000 0.898 43 L HN 0.237 nan 8.230 nan 0.000 0.433 44 E N 0.383 120.622 120.200 0.065 0.000 2.160 44 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 44 E C 1.925 178.567 176.600 0.071 0.000 0.991 44 E CA 1.215 57.662 56.400 0.079 0.000 0.810 44 E CB -0.024 29.706 29.700 0.050 0.000 0.742 44 E HN 0.282 nan 8.360 nan 0.000 0.466 45 K N 1.459 121.885 120.400 0.044 0.000 1.979 45 K HA -0.079 4.241 4.320 -0.000 0.000 0.213 45 K C 0.721 177.357 176.600 0.061 0.000 1.036 45 K CA 1.196 57.502 56.287 0.032 0.000 0.954 45 K CB -0.033 32.477 32.500 0.017 0.000 0.743 45 K HN -0.078 nan 8.250 nan 0.000 0.443 46 E N 0.332 120.561 120.200 0.048 0.000 2.325 46 E HA 0.137 4.486 4.350 -0.000 0.000 0.295 46 E C -0.289 176.340 176.600 0.049 0.000 1.461 46 E CA 0.010 56.438 56.400 0.046 0.000 1.698 46 E CB 0.250 29.967 29.700 0.027 0.000 1.496 46 E HN 0.209 nan 8.360 nan 0.000 0.474 47 L N -1.013 120.256 121.223 0.076 0.000 5.014 47 L HA 0.030 4.370 4.340 -0.000 0.000 0.507 47 L C 0.776 177.692 176.870 0.077 0.000 0.848 47 L CA 0.123 54.998 54.840 0.059 0.000 2.035 47 L CB -0.307 41.781 42.059 0.048 0.000 1.926 47 L HN 0.245 nan 8.230 nan 0.000 0.609 48 Y N 0.673 120.972 120.300 -0.001 0.000 2.569 48 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 48 Y C 2.095 177.990 175.900 -0.009 0.000 1.144 48 Y CA 1.773 59.871 58.100 -0.004 0.000 1.321 48 Y CB -0.152 38.303 38.460 -0.008 0.000 0.982 48 Y HN 0.282 nan 8.280 nan 0.000 0.558 49 S N 0.568 116.243 115.700 -0.041 0.000 2.359 49 S HA -0.278 4.192 4.470 -0.000 0.000 0.223 49 S C 2.154 176.641 174.600 -0.189 0.000 1.039 49 S CA 1.515 59.655 58.200 -0.100 0.000 1.042 49 S CB -0.860 62.327 63.200 -0.021 0.000 0.915 49 S HN 0.623 nan 8.310 nan 0.000 0.439 50 A N 0.413 123.150 122.820 -0.138 0.000 2.235 50 A HA 0.465 4.785 4.320 -0.000 0.000 0.208 50 A C 1.252 178.731 177.584 -0.175 0.000 1.172 50 A CA 0.636 52.597 52.037 -0.126 0.000 0.786 50 A CB -0.922 18.036 19.000 -0.070 0.000 0.804 50 A HN 1.115 nan 8.150 nan 0.000 0.479 51 G N 0.305 108.928 108.800 -0.294 0.000 2.587 51 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.274 51 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.274 51 G C -0.079 174.748 174.900 -0.122 0.000 1.046 51 G CA 0.118 45.022 45.100 -0.325 0.000 1.308 51 G HN 1.434 nan 8.290 nan 0.000 0.529 52 L N -0.065 121.132 121.223 -0.044 0.000 2.456 52 L HA 0.895 5.235 4.340 -0.000 0.000 0.257 52 L C 0.804 177.715 176.870 0.068 0.000 1.162 52 L CA -0.133 54.728 54.840 0.034 0.000 0.808 52 L CB 1.440 43.537 42.059 0.063 0.000 1.136 52 L HN 0.881 nan 8.230 nan 0.000 0.466 53 A N 1.373 124.246 122.820 0.089 0.000 1.770 53 A HA 0.341 4.661 4.320 -0.000 0.000 0.169 53 A C 0.328 177.977 177.584 0.109 0.000 1.750 53 A CA -0.353 51.736 52.037 0.087 0.000 1.687 53 A CB -0.135 18.897 19.000 0.053 0.000 1.516 53 A HN 0.676 nan 8.150 nan 0.000 0.956 54 R N 1.120 121.684 120.500 0.108 0.000 2.488 54 R HA 0.268 4.608 4.340 -0.000 0.000 0.306 54 R C -0.476 175.973 176.300 0.248 0.000 1.271 54 R CA 0.257 56.435 56.100 0.129 0.000 1.022 54 R CB -0.358 29.920 30.300 -0.036 0.000 1.054 54 R HN 0.368 nan 8.270 nan 0.000 0.500 55 V N 5.229 125.246 119.914 0.171 0.000 2.055 55 V HA 0.093 4.213 4.120 -0.000 0.000 0.248 55 V C -0.386 175.800 176.094 0.154 0.000 1.476 55 V CA -0.461 61.927 62.300 0.147 0.000 1.417 55 V CB -0.447 31.442 31.823 0.110 0.000 1.465 55 V HN 0.730 nan 8.190 nan 0.000 0.502 56 D N 4.200 124.716 120.400 0.192 0.000 2.399 56 D HA 0.262 4.902 4.640 -0.000 0.000 0.241 56 D C -0.313 176.065 176.300 0.130 0.000 1.133 56 D CA 0.220 54.329 54.000 0.183 0.000 0.890 56 D CB 0.642 41.578 40.800 0.228 0.000 1.201 56 D HN 0.361 nan 8.370 nan 0.000 0.432 57 I N 2.390 123.051 120.570 0.153 0.000 2.686 57 I HA 0.328 4.498 4.170 -0.000 0.000 0.295 57 I C -0.326 175.881 176.117 0.150 0.000 1.114 57 I CA -0.612 60.754 61.300 0.110 0.000 1.038 57 I CB 1.882 39.937 38.000 0.092 0.000 1.238 57 I HN 0.461 nan 8.210 nan 0.000 0.420 58 E N 5.029 125.266 120.200 0.062 0.000 2.292 58 E HA 0.696 5.045 4.350 -0.000 0.000 0.272 58 E C -1.107 175.476 176.600 -0.028 0.000 0.881 58 E CA -0.857 55.597 56.400 0.089 0.000 0.754 58 E CB 3.311 33.058 29.700 0.079 0.000 1.201 58 E HN 0.450 nan 8.360 nan 0.000 0.425 59 R N 0.745 121.258 120.500 0.022 0.000 2.739 59 R HA 0.760 5.100 4.340 -0.000 0.000 0.271 59 R C -0.450 175.902 176.300 0.085 0.000 1.010 59 R CA -0.476 55.567 56.100 -0.094 0.000 0.897 59 R CB 1.874 31.866 30.300 -0.513 0.000 1.236 59 R HN 0.583 nan 8.270 nan 0.000 0.466 60 A N 0.198 123.042 122.820 0.040 0.000 1.480 60 A HA 0.563 4.883 4.320 -0.000 0.000 0.207 60 A C -0.851 176.771 177.584 0.064 0.000 1.923 60 A CA 0.657 52.753 52.037 0.099 0.000 1.531 60 A CB 0.660 19.706 19.000 0.076 0.000 1.476 60 A HN 0.736 nan 8.150 nan 0.000 0.317 61 A N -0.148 122.680 122.820 0.014 0.000 2.480 61 A HA 0.528 4.848 4.320 -0.000 0.000 0.302 61 A C -0.161 177.411 177.584 -0.021 0.000 1.151 61 A CA 0.540 52.579 52.037 0.003 0.000 0.907 61 A CB -0.364 18.647 19.000 0.018 0.000 1.487 61 A HN 0.609 nan 8.150 nan 0.000 0.396 62 D N 0.001 120.375 120.400 -0.044 0.000 2.880 62 D HA -0.189 4.451 4.640 -0.000 0.000 0.198 62 D C 0.272 176.539 176.300 -0.056 0.000 1.059 62 D CA 2.268 56.238 54.000 -0.051 0.000 1.019 62 D CB -0.701 40.078 40.800 -0.034 0.000 1.112 62 D HN 0.892 nan 8.370 nan 0.000 0.424 63 N N 0.619 119.288 118.700 -0.052 0.000 2.426 63 N HA 0.386 5.126 4.740 -0.000 0.000 0.275 63 N C -0.823 174.642 175.510 -0.075 0.000 1.019 63 N CA -0.386 52.635 53.050 -0.050 0.000 0.941 63 N CB 1.817 40.288 38.487 -0.027 0.000 1.123 63 N HN -0.005 nan 8.380 nan 0.000 0.486 64 V N 0.981 120.847 119.914 -0.079 0.000 2.439 64 V HA 0.429 4.549 4.120 -0.000 0.000 0.277 64 V C 0.076 176.131 176.094 -0.066 0.000 1.008 64 V CA -1.093 61.145 62.300 -0.103 0.000 0.846 64 V CB 0.908 32.645 31.823 -0.143 0.000 1.031 64 V HN 0.900 nan 8.190 nan 0.000 0.441 65 A N 4.416 127.211 122.820 -0.042 0.000 2.666 65 A HA 0.450 4.770 4.320 -0.000 0.000 0.301 65 A C 0.350 177.922 177.584 -0.020 0.000 1.470 65 A CA -0.103 51.920 52.037 -0.023 0.000 1.159 65 A CB -0.098 18.900 19.000 -0.003 0.000 1.116 65 A HN 0.749 nan 8.150 nan 0.000 0.548 66 V N 4.260 124.156 119.914 -0.029 0.000 1.973 66 V HA 0.025 4.145 4.120 -0.000 0.000 0.255 66 V C 0.752 176.830 176.094 -0.026 0.000 1.605 66 V CA 0.093 62.380 62.300 -0.022 0.000 1.542 66 V CB -1.070 30.737 31.823 -0.027 0.000 1.504 66 V HN 0.772 nan 8.190 nan 0.000 0.505 67 T N 2.587 117.126 114.554 -0.026 0.000 2.817 67 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 67 T C 0.101 174.744 174.700 -0.095 0.000 0.958 67 T CA 0.172 62.221 62.100 -0.084 0.000 1.157 67 T CB 0.953 69.767 68.868 -0.090 0.000 0.898 67 T HN 0.261 nan 8.240 nan 0.000 0.536 68 V N 5.863 125.694 119.914 -0.138 0.000 2.349 68 V HA 0.213 4.333 4.120 -0.000 0.000 0.284 68 V C 0.161 176.184 176.094 -0.119 0.000 1.014 68 V CA -1.003 61.256 62.300 -0.068 0.000 0.826 68 V CB 0.678 32.492 31.823 -0.015 0.000 1.009 68 V HN 0.870 nan 8.190 nan 0.000 0.431 69 H N 3.342 122.424 119.070 0.021 0.000 2.803 69 H HA 0.544 5.100 4.556 -0.000 0.000 0.330 69 H C -0.503 174.828 175.328 0.005 0.000 1.057 69 H CA 0.057 56.113 56.048 0.013 0.000 1.458 69 H CB 1.909 31.681 29.762 0.017 0.000 1.470 69 H HN 0.391 nan 8.280 nan 0.000 0.560 70 V N 1.203 121.170 119.914 0.089 0.000 2.971 70 V HA 0.209 4.329 4.120 -0.000 0.000 0.309 70 V C 0.920 177.023 176.094 0.016 0.000 1.130 70 V CA -0.486 61.833 62.300 0.033 0.000 0.964 70 V CB 1.809 33.632 31.823 0.000 0.000 1.029 70 V HN 0.898 nan 8.190 nan 0.000 0.427 71 A N 2.383 125.195 122.820 -0.012 0.000 1.933 71 A HA -0.003 4.317 4.320 -0.000 0.000 0.218 71 A C 1.057 178.627 177.584 -0.024 0.000 1.175 71 A CA 1.683 53.706 52.037 -0.023 0.000 0.628 71 A CB -0.025 18.946 19.000 -0.048 0.000 0.814 71 A HN 0.704 nan 8.150 nan 0.000 0.444 72 K N -0.536 119.846 120.400 -0.031 0.000 2.740 72 K HA 0.258 4.578 4.320 -0.000 0.000 0.246 72 K C -2.664 173.920 176.600 -0.027 0.000 1.021 72 K CA -1.431 54.839 56.287 -0.028 0.000 1.021 72 K CB 1.712 34.191 32.500 -0.035 0.000 1.233 72 K HN -0.025 nan 8.250 nan 0.000 0.497 73 P HA -0.030 nan 4.420 nan 0.000 0.239 73 P C 1.070 178.357 177.300 -0.020 0.000 1.184 73 P CA 0.612 63.699 63.100 -0.021 0.000 0.760 73 P CB 0.284 31.973 31.700 -0.019 0.000 0.884 74 G N 0.391 109.179 108.800 -0.020 0.000 2.470 74 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.220 74 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.220 74 G C 1.401 176.289 174.900 -0.019 0.000 1.121 74 G CA 0.479 45.568 45.100 -0.018 0.000 0.766 74 G HN 0.257 nan 8.290 nan 0.000 0.553 75 V N 0.532 120.432 119.914 -0.023 0.000 3.125 75 V HA -0.025 4.095 4.120 -0.000 0.000 0.249 75 V C 2.717 178.800 176.094 -0.019 0.000 1.113 75 V CA 1.080 63.367 62.300 -0.022 0.000 1.106 75 V CB 0.673 32.478 31.823 -0.031 0.000 0.768 75 V HN 0.344 nan 8.190 nan 0.000 0.468 76 V N -2.289 117.614 119.914 -0.019 0.000 3.461 76 V HA 0.167 4.287 4.120 -0.000 0.000 0.267 76 V C 1.549 177.634 176.094 -0.014 0.000 1.186 76 V CA 1.511 63.802 62.300 -0.016 0.000 1.154 76 V CB -0.413 31.400 31.823 -0.017 0.000 0.802 76 V HN 0.472 nan 8.190 nan 0.000 0.474 77 I N -0.250 120.311 120.570 -0.015 0.000 4.312 77 I HA 0.517 4.687 4.170 -0.000 0.000 0.324 77 I C 1.930 178.040 176.117 -0.011 0.000 1.298 77 I CA 0.652 61.944 61.300 -0.013 0.000 1.231 77 I CB 0.400 38.391 38.000 -0.014 0.000 1.152 77 I HN 0.437 nan 8.210 nan 0.000 0.421 78 G N 3.064 111.857 108.800 -0.011 0.000 2.889 78 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.308 78 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.308 78 G C 0.232 175.126 174.900 -0.009 0.000 1.248 78 G CA 0.374 45.468 45.100 -0.010 0.000 0.982 78 G HN 0.382 nan 8.290 nan 0.000 0.571 79 R N 1.124 121.619 120.500 -0.008 0.000 2.518 79 R HA 0.562 4.902 4.340 -0.000 0.000 0.296 79 R C 0.912 177.208 176.300 -0.007 0.000 1.080 79 R CA 0.371 56.466 56.100 -0.008 0.000 0.922 79 R CB 0.682 30.978 30.300 -0.007 0.000 1.184 79 R HN 2.501 nan 8.270 nan 0.000 0.445 80 G N 1.851 110.647 108.800 -0.008 0.000 3.163 80 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.227 80 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.227 80 G C 0.451 175.346 174.900 -0.008 0.000 1.300 80 G CA 0.540 45.636 45.100 -0.008 0.000 0.867 80 G HN 1.674 nan 8.290 nan 0.000 0.533 81 G N -1.010 107.785 108.800 -0.008 0.000 3.100 81 G HA2 0.566 4.526 3.960 -0.000 0.000 0.233 81 G HA3 0.566 4.526 3.960 -0.000 0.000 0.233 81 G C -0.325 174.570 174.900 -0.008 0.000 3.794 81 G CA 0.894 45.989 45.100 -0.009 0.000 0.453 81 G HN 0.683 nan 8.290 nan 0.000 0.329 82 E N 0.172 120.367 120.200 -0.008 0.000 3.027 82 E HA 0.072 4.422 4.350 -0.000 0.000 0.221 82 E C 2.023 178.619 176.600 -0.007 0.000 1.070 82 E CA -0.282 56.114 56.400 -0.007 0.000 1.705 82 E CB 0.401 30.097 29.700 -0.006 0.000 1.998 82 E HN 0.258 nan 8.360 nan 0.000 0.976 83 R N 1.935 122.431 120.500 -0.007 0.000 2.070 83 R HA -0.093 4.247 4.340 -0.000 0.000 0.233 83 R C 2.180 178.475 176.300 -0.008 0.000 1.137 83 R CA 1.581 57.676 56.100 -0.007 0.000 0.945 83 R CB -0.675 29.620 30.300 -0.008 0.000 0.845 83 R HN 0.218 nan 8.270 nan 0.000 0.430 84 I N 0.617 121.181 120.570 -0.010 0.000 2.286 84 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 84 I C 1.817 177.927 176.117 -0.012 0.000 1.115 84 I CA 1.538 62.830 61.300 -0.012 0.000 1.392 84 I CB -0.295 37.697 38.000 -0.014 0.000 1.065 84 I HN 0.094 nan 8.210 nan 0.000 0.418 85 R N 0.430 120.923 120.500 -0.011 0.000 2.070 85 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 85 R C 2.389 178.683 176.300 -0.010 0.000 1.137 85 R CA 2.029 58.123 56.100 -0.011 0.000 0.945 85 R CB -1.353 28.941 30.300 -0.010 0.000 0.845 85 R HN 0.506 nan 8.270 nan 0.000 0.430 86 V N -1.170 118.740 119.914 -0.008 0.000 2.759 86 V HA -0.090 4.030 4.120 -0.000 0.000 0.256 86 V C 1.869 177.959 176.094 -0.007 0.000 1.080 86 V CA 1.456 63.751 62.300 -0.007 0.000 1.101 86 V CB -0.650 31.169 31.823 -0.005 0.000 0.698 86 V HN 0.185 nan 8.190 nan 0.000 0.477 87 L N -0.206 121.013 121.223 -0.007 0.000 2.072 87 L HA -0.038 4.302 4.340 -0.000 0.000 0.205 87 L C 3.093 179.958 176.870 -0.010 0.000 1.079 87 L CA 1.762 56.598 54.840 -0.007 0.000 0.752 87 L CB -0.510 41.546 42.059 -0.006 0.000 0.906 87 L HN 0.224 nan 8.230 nan 0.000 0.436 88 R N -0.187 120.305 120.500 -0.012 0.000 2.152 88 R HA -0.196 4.144 4.340 -0.000 0.000 0.232 88 R C 2.125 178.416 176.300 -0.015 0.000 1.117 88 R CA 1.219 57.310 56.100 -0.016 0.000 0.981 88 R CB -0.188 30.102 30.300 -0.017 0.000 0.870 88 R HN 0.285 nan 8.270 nan 0.000 0.451 89 E N 1.595 121.787 120.200 -0.012 0.000 2.007 89 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 89 E C 1.628 178.222 176.600 -0.011 0.000 0.999 89 E CA 1.580 57.973 56.400 -0.011 0.000 0.811 89 E CB -0.084 29.610 29.700 -0.009 0.000 0.762 89 E HN 0.120 nan 8.360 nan 0.000 0.450 90 E N 0.572 120.767 120.200 -0.008 0.000 2.204 90 E HA -0.157 4.192 4.350 -0.000 0.000 0.195 90 E C 2.287 178.882 176.600 -0.010 0.000 0.990 90 E CA 0.629 57.025 56.400 -0.007 0.000 0.821 90 E CB -0.399 29.299 29.700 -0.004 0.000 0.750 90 E HN 0.378 nan 8.360 nan 0.000 0.477 91 L N 0.465 121.681 121.223 -0.012 0.000 1.948 91 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 91 L C 2.222 179.080 176.870 -0.021 0.000 1.074 91 L CA 1.567 56.397 54.840 -0.017 0.000 0.753 91 L CB -0.337 41.710 42.059 -0.020 0.000 0.888 91 L HN 0.081 nan 8.230 nan 0.000 0.432 92 A N -0.951 121.855 122.820 -0.023 0.000 2.209 92 A HA -0.194 4.126 4.320 -0.000 0.000 0.212 92 A C 2.199 179.771 177.584 -0.020 0.000 1.158 92 A CA 1.199 53.221 52.037 -0.025 0.000 0.742 92 A CB -0.451 18.534 19.000 -0.026 0.000 0.790 92 A HN 0.440 nan 8.150 nan 0.000 0.472 93 K N -0.277 120.113 120.400 -0.016 0.000 2.097 93 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 93 K C 1.255 177.847 176.600 -0.013 0.000 1.049 93 K CA 1.446 57.725 56.287 -0.013 0.000 0.933 93 K CB -0.155 32.339 32.500 -0.010 0.000 0.717 93 K HN 0.539 nan 8.250 nan 0.000 0.442 94 L N -0.465 120.750 121.223 -0.014 0.000 2.672 94 L HA 0.119 4.459 4.340 -0.000 0.000 0.236 94 L C 0.899 177.759 176.870 -0.017 0.000 1.092 94 L CA -0.180 54.652 54.840 -0.012 0.000 0.887 94 L CB 0.611 42.664 42.059 -0.009 0.000 1.168 94 L HN 0.065 nan 8.230 nan 0.000 0.502 95 T N -1.073 113.467 114.554 -0.023 0.000 2.973 95 T HA 0.470 4.819 4.350 -0.000 0.000 0.308 95 T C 1.004 175.685 174.700 -0.032 0.000 1.177 95 T CA 0.257 62.338 62.100 -0.032 0.000 0.938 95 T CB 1.263 70.106 68.868 -0.042 0.000 1.791 95 T HN 0.168 nan 8.240 nan 0.000 0.581 96 G N -0.846 107.929 108.800 -0.041 0.000 2.818 96 G HA2 0.147 4.107 3.960 -0.000 0.000 0.170 96 G HA3 0.147 4.107 3.960 -0.000 0.000 0.170 96 G C 0.108 174.981 174.900 -0.044 0.000 1.345 96 G CA -0.357 44.720 45.100 -0.038 0.000 0.861 96 G HN 0.302 nan 8.290 nan 0.000 0.936 97 K N 1.600 121.966 120.400 -0.057 0.000 2.180 97 K HA 0.207 4.527 4.320 -0.000 0.000 0.251 97 K C -0.297 176.270 176.600 -0.054 0.000 1.014 97 K CA -0.530 55.718 56.287 -0.065 0.000 0.913 97 K CB 0.424 32.867 32.500 -0.095 0.000 1.008 97 K HN 0.005 nan 8.250 nan 0.000 0.490 98 N N 1.852 120.522 118.700 -0.051 0.000 2.421 98 N HA 0.020 4.760 4.740 -0.000 0.000 0.260 98 N C -0.029 175.454 175.510 -0.045 0.000 1.173 98 N CA -0.088 52.937 53.050 -0.042 0.000 0.960 98 N CB 0.029 38.496 38.487 -0.035 0.000 1.273 98 N HN 0.318 nan 8.380 nan 0.000 0.497 99 V N 0.058 119.947 119.914 -0.042 0.000 2.740 99 V HA 0.557 4.677 4.120 -0.000 0.000 0.303 99 V C 0.599 176.672 176.094 -0.034 0.000 1.054 99 V CA -0.858 61.417 62.300 -0.041 0.000 1.106 99 V CB 0.802 32.604 31.823 -0.036 0.000 0.957 99 V HN 0.572 nan 8.190 nan 0.000 0.486 100 A N 5.780 128.579 122.820 -0.035 0.000 3.007 100 A HA 0.587 4.907 4.320 -0.000 0.000 0.314 100 A C -0.534 177.031 177.584 -0.031 0.000 1.153 100 A CA -0.592 51.427 52.037 -0.030 0.000 0.780 100 A CB 0.216 19.200 19.000 -0.028 0.000 1.258 100 A HN 0.942 nan 8.150 nan 0.000 0.460 101 L N 2.426 123.631 121.223 -0.029 0.000 2.536 101 L HA 0.125 4.465 4.340 -0.000 0.000 0.282 101 L C -0.108 176.739 176.870 -0.038 0.000 1.174 101 L CA -0.355 54.465 54.840 -0.032 0.000 0.989 101 L CB -0.157 41.886 42.059 -0.027 0.000 1.311 101 L HN 0.508 nan 8.230 nan 0.000 0.455 102 N N 3.085 121.757 118.700 -0.048 0.000 2.807 102 N HA 0.122 4.862 4.740 -0.000 0.000 0.259 102 N C -0.178 175.279 175.510 -0.088 0.000 1.149 102 N CA -0.101 52.914 53.050 -0.058 0.000 1.042 102 N CB 0.924 39.378 38.487 -0.054 0.000 1.367 102 N HN 0.190 nan 8.380 nan 0.000 0.516 103 V N 1.653 121.524 119.914 -0.072 0.000 2.740 103 V HA 0.076 4.196 4.120 -0.000 0.000 0.303 103 V C 0.602 176.639 176.094 -0.095 0.000 1.054 103 V CA 0.206 62.456 62.300 -0.083 0.000 1.106 103 V CB 1.085 32.879 31.823 -0.050 0.000 0.957 103 V HN 0.492 nan 8.190 nan 0.000 0.486 104 Q N 2.718 122.446 119.800 -0.120 0.000 2.340 104 Q HA 0.339 4.679 4.340 -0.000 0.000 0.276 104 Q C -0.391 175.600 176.000 -0.015 0.000 1.048 104 Q CA -0.534 55.218 55.803 -0.084 0.000 0.832 104 Q CB 2.542 31.190 28.738 -0.149 0.000 1.373 104 Q HN 0.933 nan 8.270 nan 0.000 0.409 105 E N 0.840 121.048 120.200 0.013 0.000 3.056 105 E HA 0.326 4.676 4.350 -0.000 0.000 0.275 105 E C -0.910 175.729 176.600 0.065 0.000 1.468 105 E CA -0.241 56.175 56.400 0.027 0.000 1.219 105 E CB 0.764 30.472 29.700 0.014 0.000 1.119 105 E HN 0.339 nan 8.360 nan 0.000 0.710 106 V N 2.005 121.943 119.914 0.041 0.000 2.567 106 V HA 0.013 4.133 4.120 -0.000 0.000 0.298 106 V C 0.008 176.111 176.094 0.015 0.000 1.047 106 V CA -0.628 61.696 62.300 0.038 0.000 0.880 106 V CB 1.482 33.322 31.823 0.027 0.000 1.009 106 V HN 0.631 nan 8.190 nan 0.000 0.429 107 Q N 2.117 121.924 119.800 0.012 0.000 2.197 107 Q HA -0.070 4.270 4.340 -0.000 0.000 0.207 107 Q C 0.889 176.886 176.000 -0.005 0.000 0.984 107 Q CA 1.479 57.284 55.803 0.003 0.000 0.869 107 Q CB -0.022 28.716 28.738 0.000 0.000 0.906 107 Q HN 0.670 nan 8.270 nan 0.000 0.426 108 N N -1.578 117.116 118.700 -0.009 0.000 2.905 108 N HA 0.048 4.788 4.740 -0.000 0.000 0.255 108 N C -2.604 172.895 175.510 -0.019 0.000 1.199 108 N CA -0.876 52.166 53.050 -0.015 0.000 0.911 108 N CB 1.324 39.802 38.487 -0.016 0.000 1.550 108 N HN -0.198 nan 8.380 nan 0.000 0.599 109 P HA -0.039 nan 4.420 nan 0.000 0.222 109 P C 0.603 177.885 177.300 -0.030 0.000 1.147 109 P CA 0.888 63.972 63.100 -0.027 0.000 0.790 109 P CB 0.529 32.209 31.700 -0.034 0.000 0.780 110 N N 0.095 118.778 118.700 -0.028 0.000 2.331 110 N HA -0.028 4.712 4.740 -0.000 0.000 0.180 110 N C 1.713 177.209 175.510 -0.023 0.000 1.019 110 N CA 0.861 53.895 53.050 -0.027 0.000 0.881 110 N CB -0.627 37.846 38.487 -0.024 0.000 0.972 110 N HN 0.291 nan 8.380 nan 0.000 0.435 111 L N -0.436 120.773 121.223 -0.022 0.000 2.592 111 L HA 0.174 4.514 4.340 -0.000 0.000 0.227 111 L C 0.704 177.559 176.870 -0.026 0.000 1.127 111 L CA -0.044 54.783 54.840 -0.021 0.000 0.884 111 L CB 0.145 42.190 42.059 -0.024 0.000 1.065 111 L HN -0.081 nan 8.230 nan 0.000 0.457 112 S N 0.154 115.837 115.700 -0.028 0.000 2.411 112 S HA 0.462 4.932 4.470 -0.000 0.000 0.294 112 S C 1.154 175.735 174.600 -0.032 0.000 1.115 112 S CA -0.070 58.111 58.200 -0.031 0.000 1.071 112 S CB 1.494 64.677 63.200 -0.029 0.000 0.967 112 S HN 0.275 nan 8.310 nan 0.000 0.488 113 A N 7.999 130.798 122.820 -0.035 0.000 1.865 113 A HA 0.042 4.362 4.320 -0.000 0.000 0.217 113 A C -0.579 176.968 177.584 -0.062 0.000 1.191 113 A CA 1.464 53.468 52.037 -0.054 0.000 0.623 113 A CB -1.819 17.137 19.000 -0.073 0.000 0.826 113 A HN 0.674 nan 8.150 nan 0.000 0.444 114 P HA -0.144 nan 4.420 nan 0.000 0.216 114 P C 1.442 178.733 177.300 -0.016 0.000 1.150 114 P CA 0.964 64.055 63.100 -0.015 0.000 0.843 114 P CB -0.135 31.582 31.700 0.028 0.000 0.787 115 L N -1.469 119.742 121.223 -0.020 0.000 2.044 115 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 115 L C 2.372 179.218 176.870 -0.041 0.000 1.075 115 L CA 1.146 55.969 54.840 -0.028 0.000 0.747 115 L CB -1.102 40.937 42.059 -0.034 0.000 0.903 115 L HN -0.156 nan 8.230 nan 0.000 0.435 116 V N 0.254 120.141 119.914 -0.046 0.000 2.332 116 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 116 V C 2.712 178.770 176.094 -0.060 0.000 1.055 116 V CA 1.884 64.153 62.300 -0.051 0.000 1.038 116 V CB -1.018 30.777 31.823 -0.046 0.000 0.651 116 V HN 0.478 nan 8.190 nan 0.000 0.450 117 A N -0.435 122.343 122.820 -0.071 0.000 1.832 117 A HA -0.255 4.065 4.320 -0.000 0.000 0.214 117 A C 2.173 179.710 177.584 -0.079 0.000 1.200 117 A CA 1.743 53.726 52.037 -0.090 0.000 0.610 117 A CB -0.614 18.308 19.000 -0.131 0.000 0.842 117 A HN 0.575 nan 8.150 nan 0.000 0.444 118 Q N -0.778 118.991 119.800 -0.052 0.000 2.248 118 Q HA -0.224 4.116 4.340 -0.000 0.000 0.208 118 Q C 2.243 178.248 176.000 0.008 0.000 0.984 118 Q CA 1.629 57.433 55.803 0.002 0.000 0.875 118 Q CB -0.246 28.565 28.738 0.120 0.000 0.910 118 Q HN 0.682 nan 8.270 nan 0.000 0.433 119 R N 0.387 120.868 120.500 -0.031 0.000 2.064 119 R HA -0.137 4.203 4.340 -0.000 0.000 0.228 119 R C 2.085 178.339 176.300 -0.076 0.000 1.144 119 R CA 1.672 57.738 56.100 -0.056 0.000 0.932 119 R CB -0.229 30.028 30.300 -0.070 0.000 0.833 119 R HN 0.118 nan 8.270 nan 0.000 0.429 120 V N 1.452 121.318 119.914 -0.079 0.000 2.515 120 V HA -0.167 3.953 4.120 -0.000 0.000 0.250 120 V C 2.537 178.589 176.094 -0.070 0.000 1.058 120 V CA 1.712 63.960 62.300 -0.086 0.000 1.064 120 V CB -0.810 30.972 31.823 -0.068 0.000 0.675 120 V HN 0.578 nan 8.190 nan 0.000 0.461 121 A N -0.213 122.567 122.820 -0.066 0.000 1.940 121 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 121 A C 2.327 179.881 177.584 -0.050 0.000 1.176 121 A CA 2.053 54.049 52.037 -0.067 0.000 0.631 121 A CB -0.457 18.478 19.000 -0.108 0.000 0.814 121 A HN 0.633 nan 8.150 nan 0.000 0.446 122 E N -0.305 119.871 120.200 -0.040 0.000 2.107 122 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 122 E C 2.108 178.685 176.600 -0.039 0.000 0.982 122 E CA 1.100 57.487 56.400 -0.022 0.000 0.809 122 E CB -0.174 29.529 29.700 0.006 0.000 0.756 122 E HN 0.781 nan 8.360 nan 0.000 0.459 123 Q N 0.323 120.060 119.800 -0.105 0.000 2.096 123 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 123 Q C 2.375 178.406 176.000 0.052 0.000 0.982 123 Q CA 1.736 57.423 55.803 -0.193 0.000 0.850 123 Q CB -0.194 28.345 28.738 -0.331 0.000 0.901 123 Q HN 0.431 nan 8.270 nan 0.000 0.422 124 I N 0.813 121.413 120.570 0.051 0.000 2.286 124 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 124 I C 1.984 178.162 176.117 0.101 0.000 1.115 124 I CA 1.241 62.604 61.300 0.105 0.000 1.392 124 I CB -0.359 37.679 38.000 0.064 0.000 1.065 124 I HN 0.245 nan 8.210 nan 0.000 0.418 125 E N 0.697 120.926 120.200 0.048 0.000 2.110 125 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 125 E C 1.662 178.307 176.600 0.075 0.000 0.988 125 E CA 0.732 57.146 56.400 0.023 0.000 0.804 125 E CB -0.021 29.674 29.700 -0.009 0.000 0.745 125 E HN 0.318 nan 8.360 nan 0.000 0.458 126 R N 1.059 121.645 120.500 0.144 0.000 2.346 126 R HA 0.113 4.453 4.340 -0.000 0.000 0.225 126 R C -0.387 176.087 176.300 0.289 0.000 0.987 126 R CA -0.042 56.195 56.100 0.228 0.000 1.106 126 R CB -0.463 30.018 30.300 0.301 0.000 1.090 126 R HN 0.042 nan 8.270 nan 0.000 0.502 127 R N -0.361 120.271 120.500 0.220 0.000 2.331 127 R HA -0.193 4.147 4.340 -0.000 0.000 0.335 127 R C -1.019 175.330 176.300 0.083 0.000 1.089 127 R CA 0.576 56.759 56.100 0.138 0.000 0.921 127 R CB -1.844 28.482 30.300 0.042 0.000 2.657 127 R HN 0.090 nan 8.270 nan 0.000 0.496 128 F N -0.080 119.889 119.950 0.032 0.000 2.664 128 F HA 0.653 5.180 4.527 -0.000 0.000 0.317 128 F C 0.284 176.098 175.800 0.023 0.000 1.108 128 F CA -0.726 57.287 58.000 0.022 0.000 0.957 128 F CB 1.376 40.385 39.000 0.015 0.000 1.365 128 F HN 0.385 nan 8.300 nan 0.000 0.475 129 A N 1.464 124.417 122.820 0.221 0.000 2.526 129 A HA 0.314 4.634 4.320 -0.000 0.000 0.287 129 A C 0.867 178.526 177.584 0.124 0.000 1.232 129 A CA -0.003 52.111 52.037 0.128 0.000 0.900 129 A CB -0.825 18.239 19.000 0.107 0.000 1.077 129 A HN 0.662 nan 8.150 nan 0.000 0.535 130 V N 4.015 123.990 119.914 0.100 0.000 2.287 130 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 130 V C 2.668 178.797 176.094 0.059 0.000 1.053 130 V CA 2.465 64.816 62.300 0.084 0.000 1.027 130 V CB -0.864 31.006 31.823 0.078 0.000 0.646 130 V HN 1.026 nan 8.190 nan 0.000 0.447 131 R N 0.285 120.816 120.500 0.052 0.000 2.070 131 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 131 R C 2.522 178.840 176.300 0.030 0.000 1.138 131 R CA 2.139 58.262 56.100 0.039 0.000 0.936 131 R CB -0.313 30.009 30.300 0.037 0.000 0.839 131 R HN 0.354 nan 8.270 nan 0.000 0.429 132 R N -0.155 120.367 120.500 0.037 0.000 2.235 132 R HA 0.007 4.347 4.340 -0.000 0.000 0.213 132 R C 2.042 178.356 176.300 0.024 0.000 1.059 132 R CA 0.954 57.071 56.100 0.029 0.000 0.997 132 R CB -0.103 30.219 30.300 0.037 0.000 0.884 132 R HN 0.370 nan 8.270 nan 0.000 0.462 133 A N 0.857 123.698 122.820 0.036 0.000 1.933 133 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 133 A C 1.980 179.556 177.584 -0.013 0.000 1.175 133 A CA 1.226 53.272 52.037 0.015 0.000 0.628 133 A CB -0.366 18.651 19.000 0.028 0.000 0.814 133 A HN 0.328 nan 8.150 nan 0.000 0.444 134 I N -1.099 119.465 120.570 -0.010 0.000 2.353 134 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 134 I C 2.524 178.615 176.117 -0.044 0.000 1.119 134 I CA 1.065 62.346 61.300 -0.032 0.000 1.417 134 I CB -0.279 37.700 38.000 -0.035 0.000 1.078 134 I HN 0.204 nan 8.210 nan 0.000 0.421 135 K N 1.379 121.761 120.400 -0.031 0.000 2.026 135 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 135 K C 2.012 178.595 176.600 -0.030 0.000 1.048 135 K CA 1.745 58.012 56.287 -0.033 0.000 0.929 135 K CB -0.182 32.309 32.500 -0.015 0.000 0.713 135 K HN 0.422 nan 8.250 nan 0.000 0.439 136 Q N -0.432 119.356 119.800 -0.020 0.000 2.167 136 Q HA -0.057 4.283 4.340 -0.000 0.000 0.202 136 Q C 2.057 178.039 176.000 -0.030 0.000 0.970 136 Q CA 1.178 56.968 55.803 -0.020 0.000 0.855 136 Q CB -0.083 28.647 28.738 -0.014 0.000 0.911 136 Q HN 0.340 nan 8.270 nan 0.000 0.438 137 A N 0.557 123.355 122.820 -0.037 0.000 1.877 137 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 137 A C 2.327 179.887 177.584 -0.040 0.000 1.186 137 A CA 1.354 53.365 52.037 -0.043 0.000 0.620 137 A CB -0.691 18.280 19.000 -0.048 0.000 0.822 137 A HN 0.201 nan 8.150 nan 0.000 0.443 138 V N -0.076 119.810 119.914 -0.047 0.000 2.427 138 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 138 V C 2.697 178.771 176.094 -0.034 0.000 1.051 138 V CA 2.232 64.502 62.300 -0.049 0.000 1.048 138 V CB -0.679 31.095 31.823 -0.082 0.000 0.666 138 V HN 0.702 nan 8.190 nan 0.000 0.456 139 Q N 0.576 120.357 119.800 -0.031 0.000 2.224 139 Q HA -0.158 4.182 4.340 -0.000 0.000 0.203 139 Q C 2.247 178.237 176.000 -0.016 0.000 0.970 139 Q CA 1.608 57.398 55.803 -0.020 0.000 0.865 139 Q CB -0.409 28.319 28.738 -0.017 0.000 0.922 139 Q HN 0.578 nan 8.270 nan 0.000 0.445 140 R N -0.872 119.616 120.500 -0.020 0.000 2.066 140 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 140 R C 1.802 178.093 176.300 -0.015 0.000 1.131 140 R CA 1.594 57.683 56.100 -0.019 0.000 0.955 140 R CB -0.113 30.171 30.300 -0.026 0.000 0.851 140 R HN 0.251 nan 8.270 nan 0.000 0.432 141 V N 1.074 120.979 119.914 -0.014 0.000 2.379 141 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 141 V C 2.503 178.598 176.094 0.002 0.000 1.044 141 V CA 1.339 63.635 62.300 -0.007 0.000 1.036 141 V CB -0.330 31.491 31.823 -0.003 0.000 0.664 141 V HN 0.317 nan 8.190 nan 0.000 0.453 142 M N -0.189 119.413 119.600 0.004 0.000 2.099 142 M HA -0.130 4.350 4.480 -0.000 0.000 0.262 142 M C 2.186 178.491 176.300 0.009 0.000 1.067 142 M CA 1.596 56.904 55.300 0.013 0.000 1.124 142 M CB -1.135 31.471 32.600 0.010 0.000 1.353 142 M HN 0.423 nan 8.290 nan 0.000 0.410 143 E N -0.348 119.853 120.200 0.002 0.000 2.347 143 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 143 E C 2.081 178.681 176.600 -0.000 0.000 1.008 143 E CA 0.840 57.241 56.400 0.001 0.000 0.852 143 E CB 0.243 29.942 29.700 -0.002 0.000 0.783 143 E HN 0.344 nan 8.360 nan 0.000 0.505 144 S N -1.313 114.386 115.700 -0.002 0.000 2.338 144 S HA -0.039 4.431 4.470 -0.000 0.000 0.218 144 S C 1.469 176.067 174.600 -0.003 0.000 1.032 144 S CA 1.684 59.881 58.200 -0.005 0.000 0.999 144 S CB 0.095 63.289 63.200 -0.009 0.000 0.905 144 S HN 0.439 nan 8.310 nan 0.000 0.439 145 G N -0.743 108.056 108.800 -0.001 0.000 4.589 145 G HA2 0.386 4.346 3.960 -0.000 0.000 0.218 145 G HA3 0.386 4.346 3.960 -0.000 0.000 0.218 145 G C 0.137 175.038 174.900 0.001 0.000 0.678 145 G CA 0.304 45.404 45.100 -0.001 0.000 0.859 145 G HN 0.761 nan 8.290 nan 0.000 0.650 146 A N 0.506 123.331 122.820 0.007 0.000 2.364 146 A HA 0.670 4.990 4.320 -0.000 0.000 0.258 146 A C 0.962 178.576 177.584 0.050 0.000 1.131 146 A CA 0.717 52.764 52.037 0.017 0.000 0.800 146 A CB 0.272 19.290 19.000 0.030 0.000 1.086 146 A HN 0.192 nan 8.150 nan 0.000 0.508 147 K N -0.790 119.672 120.400 0.104 0.000 2.533 147 K HA 0.345 4.665 4.320 -0.000 0.000 0.202 147 K C -0.011 176.790 176.600 0.335 0.000 1.096 147 K CA 0.591 57.002 56.287 0.207 0.000 1.056 147 K CB 1.138 33.781 32.500 0.238 0.000 0.890 147 K HN 0.955 nan 8.250 nan 0.000 0.552 148 G N 0.798 109.754 108.800 0.261 0.000 2.476 148 G HA2 0.556 4.516 3.960 -0.000 0.000 0.309 148 G HA3 0.556 4.516 3.960 -0.000 0.000 0.309 148 G C -1.879 173.114 174.900 0.156 0.000 1.575 148 G CA -0.461 44.770 45.100 0.217 0.000 0.913 148 G HN 0.097 nan 8.290 nan 0.000 0.623 149 A N 1.475 124.343 122.820 0.080 0.000 2.539 149 A HA 0.988 5.308 4.320 -0.000 0.000 0.296 149 A C -0.694 176.889 177.584 -0.001 0.000 1.073 149 A CA -0.848 51.218 52.037 0.050 0.000 0.700 149 A CB 2.421 21.429 19.000 0.013 0.000 1.296 149 A HN 1.085 nan 8.150 nan 0.000 0.405 150 K N 1.038 121.447 120.400 0.015 0.000 2.575 150 K HA 0.564 4.884 4.320 -0.000 0.000 0.255 150 K C -2.266 174.342 176.600 0.012 0.000 0.953 150 K CA -0.330 55.922 56.287 -0.058 0.000 0.840 150 K CB 1.977 34.436 32.500 -0.067 0.000 1.303 150 K HN 0.612 nan 8.250 nan 0.000 0.438 151 V N 5.401 125.256 119.914 -0.099 0.000 2.808 151 V HA 0.601 4.721 4.120 -0.000 0.000 0.308 151 V C -0.840 175.213 176.094 -0.068 0.000 1.099 151 V CA -0.731 61.545 62.300 -0.040 0.000 0.920 151 V CB 1.995 33.785 31.823 -0.056 0.000 1.014 151 V HN 0.687 nan 8.190 nan 0.000 0.425 152 I N 4.758 125.342 120.570 0.023 0.000 2.548 152 I HA 0.514 4.684 4.170 -0.000 0.000 0.287 152 I C -0.428 175.737 176.117 0.080 0.000 1.103 152 I CA -0.870 60.465 61.300 0.058 0.000 1.049 152 I CB 2.207 40.284 38.000 0.129 0.000 1.232 152 I HN 0.525 nan 8.210 nan 0.000 0.429 153 V N 2.810 122.766 119.914 0.069 0.000 2.966 153 V HA 0.949 5.069 4.120 -0.000 0.000 0.317 153 V C -0.003 176.147 176.094 0.093 0.000 1.070 153 V CA -0.380 61.963 62.300 0.072 0.000 1.008 153 V CB 1.751 33.606 31.823 0.053 0.000 1.070 153 V HN 0.850 nan 8.190 nan 0.000 0.457 154 S N 0.375 116.132 115.700 0.094 0.000 2.535 154 S HA 0.968 5.438 4.470 -0.000 0.000 0.272 154 S C -0.168 174.489 174.600 0.096 0.000 1.149 154 S CA 0.023 58.282 58.200 0.098 0.000 0.888 154 S CB 1.083 64.347 63.200 0.107 0.000 1.110 154 S HN 2.764 nan 8.310 nan 0.000 0.463 155 G N 1.849 110.704 108.800 0.092 0.000 2.316 155 G HA2 0.107 4.067 3.960 -0.000 0.000 0.349 155 G HA3 0.107 4.067 3.960 -0.000 0.000 0.349 155 G C -1.508 173.455 174.900 0.105 0.000 1.274 155 G CA -1.224 43.937 45.100 0.102 0.000 1.018 155 G HN 0.851 nan 8.290 nan 0.000 0.486 156 R N 0.751 121.335 120.500 0.140 0.000 2.606 156 R HA 0.159 4.499 4.340 -0.000 0.000 0.276 156 R C 0.586 176.925 176.300 0.065 0.000 1.416 156 R CA -0.233 55.916 56.100 0.081 0.000 1.064 156 R CB -0.283 30.057 30.300 0.067 0.000 1.117 156 R HN 0.344 nan 8.270 nan 0.000 0.543 157 I N 2.974 123.566 120.570 0.038 0.000 2.769 157 I HA -0.109 4.061 4.170 -0.000 0.000 0.285 157 I C 1.712 177.806 176.117 -0.039 0.000 1.173 157 I CA 1.146 62.468 61.300 0.038 0.000 1.389 157 I CB -0.642 37.378 38.000 0.033 0.000 1.404 157 I HN 0.957 nan 8.210 nan 0.000 0.544 158 G N 5.685 114.478 108.800 -0.012 0.000 2.609 158 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.235 158 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.235 158 G C 0.895 175.487 174.900 -0.513 0.000 1.177 158 G CA 0.389 45.426 45.100 -0.105 0.000 0.707 158 G HN 1.600 nan 8.290 nan 0.000 0.513 159 G N -0.951 107.473 108.800 -0.627 0.000 3.136 159 G HA2 0.506 4.466 3.960 -0.000 0.000 0.221 159 G HA3 0.506 4.466 3.960 -0.000 0.000 0.221 159 G C 0.329 175.000 174.900 -0.382 0.000 0.961 159 G CA 1.067 45.624 45.100 -0.905 0.000 0.983 159 G HN 2.067 nan 8.290 nan 0.000 0.648 160 A N 0.331 123.015 122.820 -0.226 0.000 2.425 160 A HA 0.657 4.976 4.320 -0.000 0.000 0.242 160 A C 1.244 178.781 177.584 -0.079 0.000 1.077 160 A CA 0.847 52.815 52.037 -0.116 0.000 0.781 160 A CB 0.411 19.368 19.000 -0.070 0.000 1.020 160 A HN 0.394 nan 8.150 nan 0.000 0.494 161 E N 0.404 120.575 120.200 -0.048 0.000 2.001 161 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 161 E C 0.627 177.223 176.600 -0.007 0.000 1.002 161 E CA 1.173 57.560 56.400 -0.022 0.000 0.819 161 E CB -0.174 29.517 29.700 -0.015 0.000 0.769 161 E HN 0.752 nan 8.360 nan 0.000 0.454 162 Q N 0.841 120.638 119.800 -0.006 0.000 2.361 162 Q HA 0.154 4.493 4.340 -0.000 0.000 0.276 162 Q C -0.727 175.279 176.000 0.010 0.000 1.022 162 Q CA 0.062 55.868 55.803 0.004 0.000 0.898 162 Q CB 0.914 29.654 28.738 0.003 0.000 1.246 162 Q HN 0.248 nan 8.270 nan 0.000 0.410 163 A N 4.046 126.879 122.820 0.021 0.000 2.325 163 A HA 0.583 4.903 4.320 -0.000 0.000 0.260 163 A C -0.126 177.477 177.584 0.032 0.000 1.133 163 A CA 0.264 52.320 52.037 0.033 0.000 0.801 163 A CB 0.390 19.414 19.000 0.039 0.000 1.092 163 A HN 0.835 nan 8.150 nan 0.000 0.504 164 R N -2.172 118.354 120.500 0.044 0.000 2.765 164 R HA 0.506 4.846 4.340 -0.000 0.000 0.277 164 R C -1.766 174.573 176.300 0.064 0.000 1.028 164 R CA 0.112 56.240 56.100 0.047 0.000 0.860 164 R CB 1.412 31.736 30.300 0.039 0.000 1.270 164 R HN 0.936 nan 8.270 nan 0.000 0.484 165 T N 1.041 115.639 114.554 0.072 0.000 3.170 165 T HA 0.260 4.610 4.350 -0.000 0.000 0.315 165 T C -1.656 173.116 174.700 0.119 0.000 0.967 165 T CA -0.528 61.630 62.100 0.096 0.000 1.024 165 T CB 1.254 70.182 68.868 0.101 0.000 1.018 165 T HN 0.520 nan 8.240 nan 0.000 0.449 166 E N 4.094 124.365 120.200 0.118 0.000 2.105 166 E HA 0.394 4.743 4.350 -0.000 0.000 0.285 166 E C -1.245 175.458 176.600 0.172 0.000 1.055 166 E CA -0.532 55.947 56.400 0.130 0.000 0.843 166 E CB 0.409 30.160 29.700 0.085 0.000 1.067 166 E HN 0.641 nan 8.360 nan 0.000 0.398 167 W N 4.594 125.906 121.300 0.019 0.000 2.365 167 W HA 0.618 5.278 4.660 -0.000 0.000 0.316 167 W C -1.039 175.487 176.519 0.012 0.000 1.164 167 W CA -0.349 57.004 57.345 0.013 0.000 1.204 167 W CB 0.925 30.387 29.460 0.003 0.000 1.213 167 W HN 0.578 nan 8.180 nan 0.000 0.539 168 A N 4.306 126.677 122.820 -0.748 0.000 2.547 168 A HA 0.846 5.166 4.320 -0.000 0.000 0.298 168 A C -1.423 175.680 177.584 -0.802 0.000 1.062 168 A CA -0.075 51.535 52.037 -0.712 0.000 0.748 168 A CB 0.555 19.393 19.000 -0.270 0.000 1.288 168 A HN 1.619 nan 8.150 nan 0.000 0.396 169 A N 1.215 123.573 122.820 -0.771 0.000 2.511 169 A HA 0.925 5.245 4.320 -0.000 0.000 0.293 169 A C -1.020 176.400 177.584 -0.274 0.000 1.098 169 A CA 0.046 51.794 52.037 -0.481 0.000 0.643 169 A CB 1.148 19.829 19.000 -0.531 0.000 1.302 169 A HN 1.583 nan 8.150 nan 0.000 0.446 170 Q N -1.277 118.439 119.800 -0.140 0.000 2.756 170 Q HA 0.499 4.839 4.340 -0.000 0.000 0.295 170 Q C 0.221 176.212 176.000 -0.015 0.000 0.903 170 Q CA 0.429 56.197 55.803 -0.058 0.000 0.768 170 Q CB 1.637 30.348 28.738 -0.046 0.000 1.472 170 Q HN 2.885 nan 8.270 nan 0.000 0.416 171 G N 1.457 110.260 108.800 0.005 0.000 2.509 171 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.259 171 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.259 171 G C -0.998 173.899 174.900 -0.005 0.000 1.169 171 G CA 0.045 45.157 45.100 0.020 0.000 0.953 171 G HN 0.590 nan 8.290 nan 0.000 0.563 172 R N -0.901 119.580 120.500 -0.032 0.000 2.686 172 R HA 0.600 4.940 4.340 -0.000 0.000 0.286 172 R C -0.997 175.196 176.300 -0.180 0.000 0.969 172 R CA -0.612 55.402 56.100 -0.143 0.000 0.898 172 R CB 2.490 32.621 30.300 -0.281 0.000 1.183 172 R HN 0.573 nan 8.270 nan 0.000 0.456 173 V N 2.819 122.650 119.914 -0.139 0.000 2.570 173 V HA 0.180 4.300 4.120 -0.000 0.000 0.271 173 V C -2.335 173.724 176.094 -0.059 0.000 1.005 173 V CA -1.198 61.062 62.300 -0.067 0.000 1.111 173 V CB 0.959 32.779 31.823 -0.005 0.000 1.259 173 V HN 0.676 nan 8.190 nan 0.000 0.571 174 P HA 0.177 nan 4.420 nan 0.000 0.259 174 P C 1.008 178.347 177.300 0.065 0.000 1.635 174 P CA 0.163 63.243 63.100 -0.034 0.000 1.199 174 P CB 0.641 32.284 31.700 -0.095 0.000 1.850 175 L N 1.816 123.085 121.223 0.076 0.000 2.275 175 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 175 L C 1.809 178.652 176.870 -0.046 0.000 1.119 175 L CA 1.145 56.012 54.840 0.045 0.000 0.790 175 L CB -0.266 41.778 42.059 -0.024 0.000 0.919 175 L HN 0.443 nan 8.230 nan 0.000 0.443 176 H N -1.149 117.903 119.070 -0.031 0.000 2.529 176 H HA 0.063 4.619 4.556 -0.000 0.000 0.277 176 H C 0.335 175.746 175.328 0.138 0.000 0.999 176 H CA 0.618 56.642 56.048 -0.040 0.000 1.256 176 H CB 0.016 29.755 29.762 -0.039 0.000 1.402 176 H HN 0.296 nan 8.280 nan 0.000 0.566 177 T N 1.843 116.549 114.554 0.253 0.000 2.909 177 T HA 0.096 4.446 4.350 -0.000 0.000 0.289 177 T C 1.524 176.397 174.700 0.289 0.000 1.005 177 T CA -0.585 61.658 62.100 0.238 0.000 1.084 177 T CB 1.816 70.775 68.868 0.152 0.000 0.975 177 T HN -0.010 nan 8.240 nan 0.000 0.509 178 L N 1.687 123.025 121.223 0.191 0.000 2.121 178 L HA 0.109 4.449 4.340 -0.000 0.000 0.200 178 L C 1.946 178.865 176.870 0.082 0.000 1.077 178 L CA 1.415 56.301 54.840 0.077 0.000 0.766 178 L CB -0.818 41.202 42.059 -0.065 0.000 0.931 178 L HN 0.715 nan 8.230 nan 0.000 0.452 179 R N 0.576 121.128 120.500 0.087 0.000 4.510 179 R HA 0.240 4.580 4.340 -0.000 0.000 0.170 179 R C 0.634 177.040 176.300 0.175 0.000 1.906 179 R CA 0.637 56.792 56.100 0.092 0.000 1.492 179 R CB -0.405 29.941 30.300 0.076 0.000 1.383 179 R HN 0.180 nan 8.270 nan 0.000 0.823 180 A N 1.636 124.579 122.820 0.205 0.000 2.140 180 A HA 0.053 4.373 4.320 -0.000 0.000 0.199 180 A C 0.626 178.298 177.584 0.147 0.000 1.416 180 A CA 0.047 52.316 52.037 0.386 0.000 1.018 180 A CB 0.172 19.460 19.000 0.480 0.000 1.117 180 A HN 0.616 nan 8.150 nan 0.000 0.480 181 N N -0.050 118.699 118.700 0.081 0.000 2.696 181 N HA -0.149 4.591 4.740 -0.000 0.000 0.256 181 N C -0.825 174.698 175.510 0.022 0.000 1.031 181 N CA 0.635 53.688 53.050 0.005 0.000 0.730 181 N CB -1.739 36.708 38.487 -0.068 0.000 0.894 181 N HN 0.515 nan 8.380 nan 0.000 0.544 182 I N 0.335 120.975 120.570 0.117 0.000 2.297 182 I HA 0.148 4.318 4.170 -0.000 0.000 0.291 182 I C 0.569 176.744 176.117 0.097 0.000 1.033 182 I CA -0.855 60.541 61.300 0.160 0.000 1.253 182 I CB 0.780 38.958 38.000 0.296 0.000 1.396 182 I HN 0.210 nan 8.210 nan 0.000 0.476 183 D N 5.775 126.206 120.400 0.052 0.000 2.390 183 D HA -0.015 4.625 4.640 -0.000 0.000 0.249 183 D C -0.796 175.509 176.300 0.009 0.000 1.144 183 D CA 0.264 54.279 54.000 0.024 0.000 0.880 183 D CB 0.616 41.414 40.800 -0.003 0.000 1.182 183 D HN 0.290 nan 8.370 nan 0.000 0.451 184 Y N 1.733 121.961 120.300 -0.120 0.000 2.301 184 Y HA 0.497 5.047 4.550 -0.000 0.000 0.325 184 Y C 0.563 176.415 175.900 -0.080 0.000 1.203 184 Y CA -0.304 57.684 58.100 -0.187 0.000 1.255 184 Y CB 1.630 40.050 38.460 -0.067 0.000 1.232 184 Y HN 0.374 nan 8.280 nan 0.000 0.501 185 G N 6.350 114.717 108.800 -0.721 0.000 3.881 185 G HA2 0.238 4.198 3.960 -0.000 0.000 0.319 185 G HA3 0.238 4.198 3.960 -0.000 0.000 0.319 185 G C -1.633 173.005 174.900 -0.437 0.000 1.472 185 G CA -0.371 44.495 45.100 -0.389 0.000 0.851 185 G HN 0.528 nan 8.290 nan 0.000 0.495 186 F N 2.423 122.103 119.950 -0.450 0.000 2.403 186 F HA 0.773 5.300 4.527 -0.000 0.000 0.320 186 F C 0.212 175.964 175.800 -0.080 0.000 1.176 186 F CA -0.370 57.511 58.000 -0.198 0.000 1.206 186 F CB 1.637 40.702 39.000 0.108 0.000 1.235 186 F HN 0.643 nan 8.300 nan 0.000 0.565 187 A N 4.314 126.401 122.820 -1.221 0.000 2.590 187 A HA 0.542 4.862 4.320 -0.000 0.000 0.296 187 A C -1.879 175.139 177.584 -0.944 0.000 1.050 187 A CA -0.851 50.666 52.037 -0.866 0.000 0.697 187 A CB 0.522 19.299 19.000 -0.372 0.000 1.277 187 A HN 0.612 nan 8.150 nan 0.000 0.411 188 L N 0.298 121.164 121.223 -0.595 0.000 2.642 188 L HA 0.878 5.218 4.340 -0.000 0.000 0.229 188 L C 0.898 177.638 176.870 -0.218 0.000 1.179 188 L CA 0.445 55.079 54.840 -0.344 0.000 0.834 188 L CB 0.791 42.722 42.059 -0.213 0.000 1.515 188 L HN 1.582 nan 8.230 nan 0.000 0.512 189 A N 0.456 123.192 122.820 -0.141 0.000 2.480 189 A HA 0.343 4.663 4.320 -0.000 0.000 0.302 189 A C -0.421 177.100 177.584 -0.105 0.000 1.151 189 A CA -0.677 51.296 52.037 -0.107 0.000 0.907 189 A CB 0.306 19.259 19.000 -0.079 0.000 1.487 189 A HN 0.607 nan 8.150 nan 0.000 0.396 190 R N 1.248 121.682 120.500 -0.110 0.000 2.489 190 R HA 0.472 4.812 4.340 -0.000 0.000 0.287 190 R C 0.295 176.489 176.300 -0.177 0.000 1.053 190 R CA 1.016 57.041 56.100 -0.125 0.000 1.036 190 R CB 0.614 30.853 30.300 -0.100 0.000 0.966 190 R HN 0.766 nan 8.270 nan 0.000 0.432 191 T N -1.862 112.524 114.554 -0.281 0.000 2.903 191 T HA 0.166 4.516 4.350 -0.000 0.000 0.299 191 T C 0.859 175.297 174.700 -0.437 0.000 1.093 191 T CA -0.958 60.846 62.100 -0.493 0.000 1.002 191 T CB 1.915 70.129 68.868 -1.089 0.000 1.127 191 T HN 0.415 nan 8.240 nan 0.000 0.488 192 T N 0.934 115.289 114.554 -0.330 0.000 3.025 192 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 192 T C 0.935 175.605 174.700 -0.050 0.000 1.126 192 T CA 1.536 63.564 62.100 -0.120 0.000 1.105 192 T CB -0.679 68.187 68.868 -0.003 0.000 0.884 192 T HN 0.850 nan 8.240 nan 0.000 0.522 193 Y N -0.503 119.803 120.300 0.010 0.000 2.445 193 Y HA 0.654 5.204 4.550 -0.000 0.000 0.247 193 Y C 0.936 176.842 175.900 0.011 0.000 1.129 193 Y CA -0.527 57.579 58.100 0.010 0.000 1.251 193 Y CB 0.183 38.650 38.460 0.011 0.000 1.176 193 Y HN 0.149 nan 8.280 nan 0.000 0.522 194 G N 0.032 108.751 108.800 -0.136 0.000 2.398 194 G HA2 0.305 4.265 3.960 -0.000 0.000 0.251 194 G HA3 0.305 4.265 3.960 -0.000 0.000 0.251 194 G C -1.546 173.294 174.900 -0.101 0.000 1.277 194 G CA -0.294 44.786 45.100 -0.033 0.000 0.927 194 G HN 0.101 nan 8.290 nan 0.000 0.477 195 V N 0.643 120.547 119.914 -0.016 0.000 3.406 195 V HA 0.914 5.034 4.120 -0.000 0.000 0.305 195 V C -0.202 175.900 176.094 0.014 0.000 1.136 195 V CA -0.788 61.502 62.300 -0.016 0.000 1.011 195 V CB 1.715 33.549 31.823 0.019 0.000 1.221 195 V HN 0.958 nan 8.190 nan 0.000 0.454 196 L N 0.708 121.942 121.223 0.018 0.000 2.705 196 L HA 0.561 4.901 4.340 -0.000 0.000 0.260 196 L C -0.214 176.678 176.870 0.038 0.000 0.921 196 L CA 0.124 54.989 54.840 0.043 0.000 0.948 196 L CB 1.208 43.286 42.059 0.032 0.000 1.427 196 L HN 0.847 nan 8.230 nan 0.000 0.432 197 G N 3.047 111.896 108.800 0.082 0.000 2.448 197 G HA2 0.591 4.551 3.960 -0.000 0.000 0.285 197 G HA3 0.591 4.551 3.960 -0.000 0.000 0.285 197 G C -1.061 173.885 174.900 0.078 0.000 1.176 197 G CA -0.285 44.891 45.100 0.127 0.000 0.852 197 G HN 0.390 nan 8.290 nan 0.000 0.530 198 V N 1.261 121.214 119.914 0.065 0.000 2.808 198 V HA 0.547 4.667 4.120 -0.000 0.000 0.308 198 V C -0.287 175.857 176.094 0.083 0.000 1.099 198 V CA -0.893 61.408 62.300 0.001 0.000 0.920 198 V CB 2.051 33.787 31.823 -0.145 0.000 1.014 198 V HN 0.807 nan 8.190 nan 0.000 0.425 199 K N 2.068 122.509 120.400 0.068 0.000 2.443 199 K HA 0.952 5.272 4.320 -0.000 0.000 0.251 199 K C -1.048 175.543 176.600 -0.016 0.000 0.972 199 K CA -0.760 55.554 56.287 0.044 0.000 0.833 199 K CB 2.795 35.453 32.500 0.263 0.000 1.317 199 K HN 0.913 nan 8.250 nan 0.000 0.441 200 A N 1.767 124.478 122.820 -0.182 0.000 2.540 200 A HA 0.636 4.956 4.320 -0.000 0.000 0.297 200 A C -2.143 175.314 177.584 -0.212 0.000 1.056 200 A CA -0.633 51.352 52.037 -0.088 0.000 0.700 200 A CB 0.819 19.732 19.000 -0.145 0.000 1.280 200 A HN 0.574 nan 8.150 nan 0.000 0.398 201 Y N 2.058 122.338 120.300 -0.034 0.000 2.386 201 Y HA 0.608 5.158 4.550 -0.000 0.000 0.334 201 Y C -0.344 175.584 175.900 0.047 0.000 1.002 201 Y CA -1.121 57.003 58.100 0.039 0.000 1.068 201 Y CB 2.065 40.572 38.460 0.079 0.000 1.203 201 Y HN 0.499 nan 8.280 nan 0.000 0.443 202 I N 4.718 125.394 120.570 0.177 0.000 2.466 202 I HA 0.148 4.318 4.170 -0.000 0.000 0.279 202 I C -0.676 175.544 176.117 0.172 0.000 1.033 202 I CA -0.892 60.491 61.300 0.138 0.000 1.123 202 I CB 0.760 38.791 38.000 0.052 0.000 1.237 202 I HN 0.467 nan 8.210 nan 0.000 0.460 203 F N 7.102 127.096 119.950 0.074 0.000 2.443 203 F HA 0.438 4.965 4.527 -0.000 0.000 0.353 203 F C 0.084 175.908 175.800 0.040 0.000 1.101 203 F CA 0.453 58.492 58.000 0.064 0.000 1.226 203 F CB 0.857 39.897 39.000 0.065 0.000 1.140 203 F HN 0.422 nan 8.300 nan 0.000 0.557 204 L N 3.421 124.159 121.223 -0.808 0.000 2.376 204 L HA 0.353 4.693 4.340 -0.000 0.000 0.153 204 L C 1.230 177.687 176.870 -0.688 0.000 1.272 204 L CA 0.080 54.564 54.840 -0.593 0.000 1.005 204 L CB -0.901 41.004 42.059 -0.255 0.000 2.027 204 L HN 0.688 nan 8.230 nan 0.000 0.495 205 G N 0.327 108.843 108.800 -0.474 0.000 2.634 205 G HA2 0.411 4.371 3.960 -0.000 0.000 0.255 205 G HA3 0.411 4.371 3.960 -0.000 0.000 0.255 205 G C -0.916 173.822 174.900 -0.270 0.000 1.205 205 G CA 0.260 45.187 45.100 -0.289 0.000 0.884 205 G HN 0.284 nan 8.290 nan 0.000 0.549 206 E N -0.996 119.149 120.200 -0.090 0.000 2.380 206 E HA 0.434 4.784 4.350 -0.000 0.000 0.281 206 E C -0.360 176.258 176.600 0.031 0.000 0.999 206 E CA -0.662 55.757 56.400 0.031 0.000 0.800 206 E CB 2.000 31.760 29.700 0.100 0.000 1.228 206 E HN 0.797 nan 8.360 nan 0.000 0.436 207 V N 0.000 119.946 119.914 0.054 0.000 2.409 207 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 207 V CA 0.000 62.322 62.300 0.036 0.000 1.235 207 V CB 0.000 31.841 31.823 0.030 0.000 1.184 207 V HN 0.000 nan 8.190 nan 0.000 0.556