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 3iah_1_B DATA FIRST_RESID 2 DATA SEQUENCE HYQPKQDLLQ NRIILVTGAS DGIGREAALT YARYGATVIL LGRNEEKLRR DATA SEQUENCE VAQHIADEQH VQPQWFTLDL LTCTAEECRQ VADRIAAHYP RLDGVLHNAG DATA SEQUENCE LLGEIGPXSE QDPQIWQDVX QVNVNATFXL TQALLPLLLK SDAGSLVFTS DATA SEQUENCE SSVGRQGRAN WGAYATSKFA TEGXXQVLAD EYQNRSLRVN CINPGGTRTS DATA SEQUENCE XRASAFPTED PQKLKTPADI XPLYLWLXGD DSRRKTGXTF DAQPGRKPGI DATA SEQUENCE AQ 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.383 175.328 0.091 0.000 0.993 2 H CA 0.000 56.071 56.048 0.038 0.000 1.023 2 H CB 0.000 29.769 29.762 0.012 0.000 1.292 3 Y N 2.806 123.080 120.300 -0.043 0.000 2.385 3 Y HA 0.572 5.122 4.550 0.000 0.000 0.341 3 Y C -0.197 175.714 175.900 0.019 0.000 0.965 3 Y CA -0.689 57.396 58.100 -0.023 0.000 1.180 3 Y CB 1.080 39.502 38.460 -0.064 0.000 1.139 3 Y HN 0.472 nan 8.280 nan 0.000 0.502 4 Q N 8.437 128.039 119.800 -0.330 0.000 2.700 4 Q HA 0.305 4.645 4.340 -0.000 0.000 0.249 4 Q C -2.310 173.477 176.000 -0.355 0.000 1.033 4 Q CA -2.049 53.593 55.803 -0.268 0.000 0.804 4 Q CB 0.984 29.669 28.738 -0.088 0.000 1.164 4 Q HN 0.571 nan 8.270 nan 0.000 0.500 5 P HA 0.101 nan 4.420 nan 0.000 0.274 5 P C -0.450 176.861 177.300 0.019 0.000 1.246 5 P CA -0.361 62.551 63.100 -0.314 0.000 0.795 5 P CB 1.238 32.737 31.700 -0.336 0.000 1.006 6 K N 0.569 121.001 120.400 0.053 0.000 2.380 6 K HA -0.023 4.297 4.320 -0.000 0.000 0.267 6 K C 1.240 177.928 176.600 0.147 0.000 0.990 6 K CA -0.081 56.251 56.287 0.075 0.000 0.946 6 K CB 0.153 32.682 32.500 0.049 0.000 0.937 6 K HN 0.325 nan 8.250 nan 0.000 0.491 7 Q N 1.509 121.313 119.800 0.007 0.000 2.437 7 Q HA -0.145 4.195 4.340 -0.000 0.000 0.210 7 Q C 0.223 176.186 176.000 -0.060 0.000 0.972 7 Q CA 1.596 57.286 55.803 -0.189 0.000 0.903 7 Q CB 0.021 28.618 28.738 -0.235 0.000 0.967 7 Q HN 0.591 nan 8.270 nan 0.000 0.486 8 D N -1.698 118.728 120.400 0.044 0.000 2.463 8 D HA -0.046 4.594 4.640 -0.000 0.000 0.224 8 D C 1.272 177.637 176.300 0.108 0.000 1.174 8 D CA -0.240 53.799 54.000 0.064 0.000 0.829 8 D CB -0.384 40.436 40.800 0.032 0.000 0.993 8 D HN 0.218 nan 8.370 nan 0.000 0.497 9 L N 0.117 121.449 121.223 0.181 0.000 2.064 9 L HA -0.134 4.206 4.340 -0.000 0.000 0.216 9 L C 1.385 178.313 176.870 0.097 0.000 1.077 9 L CA 1.842 56.771 54.840 0.148 0.000 0.766 9 L CB -0.174 41.998 42.059 0.188 0.000 0.890 9 L HN 0.206 nan 8.230 nan 0.000 0.435 10 L N -0.738 120.557 121.223 0.121 0.000 2.818 10 L HA 0.202 4.542 4.340 -0.000 0.000 0.243 10 L C 0.637 177.536 176.870 0.047 0.000 1.185 10 L CA -0.349 54.524 54.840 0.055 0.000 0.988 10 L CB -0.329 41.758 42.059 0.047 0.000 1.292 10 L HN 0.322 nan 8.230 nan 0.000 0.519 11 Q N 1.613 121.446 119.800 0.056 0.000 2.286 11 Q HA -0.096 4.244 4.340 -0.000 0.000 0.290 11 Q C 0.235 176.251 176.000 0.027 0.000 1.049 11 Q CA 0.450 56.279 55.803 0.043 0.000 0.923 11 Q CB 0.353 29.113 28.738 0.038 0.000 1.183 11 Q HN 0.317 nan 8.270 nan 0.000 0.383 12 N N 1.689 120.407 118.700 0.030 0.000 2.878 12 N HA -0.157 4.582 4.740 -0.000 0.000 0.247 12 N C -1.355 174.161 175.510 0.011 0.000 1.021 12 N CA 0.915 53.980 53.050 0.025 0.000 0.873 12 N CB -0.532 37.967 38.487 0.020 0.000 1.128 12 N HN 0.593 nan 8.380 nan 0.000 0.571 13 R N 0.758 121.257 120.500 -0.003 0.000 2.294 13 R HA 0.466 4.806 4.340 -0.000 0.000 0.319 13 R C 0.508 176.783 176.300 -0.042 0.000 0.984 13 R CA -0.481 55.596 56.100 -0.038 0.000 0.861 13 R CB 0.751 31.007 30.300 -0.074 0.000 1.104 13 R HN 0.196 nan 8.270 nan 0.000 0.451 14 I N 5.178 125.714 120.570 -0.056 0.000 2.297 14 I HA 0.336 4.505 4.170 -0.000 0.000 0.291 14 I C 0.217 176.248 176.117 -0.143 0.000 1.033 14 I CA -0.191 61.058 61.300 -0.085 0.000 1.253 14 I CB 0.634 38.591 38.000 -0.070 0.000 1.396 14 I HN 0.311 nan 8.210 nan 0.000 0.476 15 I N 7.271 127.754 120.570 -0.144 0.000 2.436 15 I HA 0.367 4.537 4.170 -0.000 0.000 0.289 15 I C -0.532 175.520 176.117 -0.107 0.000 1.010 15 I CA -0.645 60.560 61.300 -0.158 0.000 1.098 15 I CB 2.239 40.104 38.000 -0.225 0.000 1.266 15 I HN 0.455 nan 8.210 nan 0.000 0.434 16 L N 7.641 128.787 121.223 -0.128 0.000 2.289 16 L HA 0.632 4.972 4.340 -0.000 0.000 0.285 16 L C -1.045 175.799 176.870 -0.043 0.000 1.049 16 L CA -0.453 54.331 54.840 -0.093 0.000 0.804 16 L CB 1.347 43.318 42.059 -0.147 0.000 1.195 16 L HN 0.352 nan 8.230 nan 0.000 0.428 17 V N 3.537 123.465 119.914 0.024 0.000 2.444 17 V HA 0.381 4.501 4.120 -0.000 0.000 0.294 17 V C 0.251 176.372 176.094 0.045 0.000 1.022 17 V CA -0.496 61.837 62.300 0.054 0.000 0.850 17 V CB 1.819 33.703 31.823 0.102 0.000 0.992 17 V HN 0.884 nan 8.190 nan 0.000 0.426 18 T N 0.806 115.382 114.554 0.036 0.000 2.922 18 T HA 0.580 4.930 4.350 -0.000 0.000 0.285 18 T C 1.002 175.746 174.700 0.074 0.000 1.005 18 T CA 0.327 62.468 62.100 0.070 0.000 1.061 18 T CB 1.456 70.389 68.868 0.108 0.000 1.007 18 T HN 1.984 nan 8.240 nan 0.000 0.502 19 G N 0.666 109.509 108.800 0.071 0.000 2.273 19 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.280 19 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.280 19 G C 0.812 175.727 174.900 0.024 0.000 1.047 19 G CA 0.100 45.230 45.100 0.051 0.000 0.869 19 G HN 1.518 nan 8.290 nan 0.000 0.502 20 A N -0.171 122.663 122.820 0.023 0.000 2.206 20 A HA 0.394 4.714 4.320 -0.000 0.000 0.211 20 A C 2.405 179.969 177.584 -0.032 0.000 1.158 20 A CA 1.846 53.884 52.037 0.001 0.000 0.761 20 A CB -0.282 18.737 19.000 0.031 0.000 0.801 20 A HN 1.591 nan 8.150 nan 0.000 0.473 21 S N -1.294 114.383 115.700 -0.037 0.000 2.562 21 S HA 0.148 4.618 4.470 -0.000 0.000 0.221 21 S C 0.293 174.851 174.600 -0.069 0.000 0.975 21 S CA 0.406 58.564 58.200 -0.069 0.000 0.918 21 S CB 0.046 63.202 63.200 -0.073 0.000 0.772 21 S HN 0.475 nan 8.310 nan 0.000 0.531 22 D N -1.612 118.754 120.400 -0.056 0.000 2.725 22 D HA 0.475 5.115 4.640 -0.000 0.000 0.292 22 D C 0.660 176.926 176.300 -0.056 0.000 1.288 22 D CA 0.594 54.558 54.000 -0.059 0.000 0.784 22 D CB 1.024 41.798 40.800 -0.044 0.000 1.308 22 D HN 0.254 nan 8.370 nan 0.000 0.429 23 G N 0.722 109.487 108.800 -0.057 0.000 2.652 23 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.318 23 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.318 23 G C 1.558 176.405 174.900 -0.087 0.000 1.295 23 G CA 0.786 45.853 45.100 -0.055 0.000 0.999 23 G HN 0.588 nan 8.290 nan 0.000 0.548 24 I N 1.612 122.133 120.570 -0.082 0.000 2.226 24 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 24 I C 3.106 179.104 176.117 -0.198 0.000 1.100 24 I CA 1.845 63.048 61.300 -0.161 0.000 1.374 24 I CB -0.779 37.150 38.000 -0.118 0.000 1.057 24 I HN 0.608 nan 8.210 nan 0.000 0.413 25 G N 0.589 109.329 108.800 -0.100 0.000 2.418 25 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 25 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 25 G C 1.771 176.608 174.900 -0.106 0.000 1.158 25 G CA 0.660 45.714 45.100 -0.077 0.000 0.771 25 G HN 0.292 nan 8.290 nan 0.000 0.545 26 R N 0.332 120.770 120.500 -0.104 0.000 2.073 26 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 26 R C 2.413 178.621 176.300 -0.154 0.000 1.134 26 R CA 1.897 57.928 56.100 -0.115 0.000 0.952 26 R CB -0.317 29.913 30.300 -0.118 0.000 0.850 26 R HN 0.342 nan 8.270 nan 0.000 0.433 27 E N 0.323 120.412 120.200 -0.185 0.000 2.077 27 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 27 E C 1.703 178.134 176.600 -0.282 0.000 0.989 27 E CA 1.660 57.934 56.400 -0.210 0.000 0.800 27 E CB -0.219 29.351 29.700 -0.216 0.000 0.746 27 E HN 0.467 nan 8.360 nan 0.000 0.452 28 A N 0.781 123.369 122.820 -0.386 0.000 1.883 28 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 28 A C 2.452 179.712 177.584 -0.540 0.000 1.186 28 A CA 2.221 53.885 52.037 -0.622 0.000 0.624 28 A CB -1.107 17.561 19.000 -0.552 0.000 0.822 28 A HN 0.388 nan 8.150 nan 0.000 0.444 29 A N -0.265 122.424 122.820 -0.218 0.000 1.877 29 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 29 A C 2.198 179.777 177.584 -0.008 0.000 1.186 29 A CA 1.566 53.580 52.037 -0.039 0.000 0.620 29 A CB -0.670 18.331 19.000 0.001 0.000 0.822 29 A HN 0.477 nan 8.150 nan 0.000 0.443 30 L N -0.794 120.400 121.223 -0.049 0.000 2.046 30 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 30 L C 2.817 179.713 176.870 0.043 0.000 1.077 30 L CA 1.838 56.683 54.840 0.008 0.000 0.747 30 L CB -0.893 41.150 42.059 -0.027 0.000 0.896 30 L HN 0.365 nan 8.230 nan 0.000 0.432 31 T N -1.539 113.001 114.554 -0.023 0.000 2.737 31 T HA -0.163 4.186 4.350 -0.000 0.000 0.265 31 T C 1.766 176.609 174.700 0.239 0.000 1.038 31 T CA 1.139 63.284 62.100 0.075 0.000 1.144 31 T CB -0.299 68.529 68.868 -0.067 0.000 0.866 31 T HN 0.145 nan 8.240 nan 0.000 0.434 32 Y N 1.724 122.094 120.300 0.117 0.000 2.207 32 Y HA 0.032 4.582 4.550 -0.000 0.000 0.287 32 Y C 2.745 178.729 175.900 0.139 0.000 1.156 32 Y CA 0.021 58.192 58.100 0.119 0.000 1.182 32 Y CB -1.321 37.177 38.460 0.064 0.000 0.979 32 Y HN 0.211 nan 8.280 nan 0.000 0.521 33 A N 0.243 123.216 122.820 0.256 0.000 1.933 33 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 33 A C 2.315 179.983 177.584 0.140 0.000 1.175 33 A CA 1.556 53.692 52.037 0.166 0.000 0.628 33 A CB -0.582 18.488 19.000 0.118 0.000 0.814 33 A HN 0.409 nan 8.150 nan 0.000 0.444 34 R N -2.115 118.476 120.500 0.151 0.000 2.152 34 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 34 R C 0.658 176.930 176.300 -0.048 0.000 1.117 34 R CA 1.276 57.406 56.100 0.050 0.000 0.981 34 R CB -0.287 30.041 30.300 0.046 0.000 0.870 34 R HN 0.680 nan 8.270 nan 0.000 0.451 35 Y N -0.660 119.693 120.300 0.087 0.000 2.532 35 Y HA 0.212 4.762 4.550 0.000 0.000 0.283 35 Y C 1.371 177.310 175.900 0.066 0.000 1.181 35 Y CA 0.291 58.439 58.100 0.081 0.000 1.256 35 Y CB 0.989 39.517 38.460 0.113 0.000 1.112 35 Y HN 0.235 nan 8.280 nan 0.000 0.521 36 G N -0.273 108.609 108.800 0.137 0.000 2.175 36 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.244 36 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.244 36 G C 0.427 175.381 174.900 0.090 0.000 0.982 36 G CA -0.117 45.039 45.100 0.093 0.000 0.641 36 G HN 0.590 nan 8.290 nan 0.000 0.527 37 A N -0.020 122.867 122.820 0.111 0.000 2.332 37 A HA 0.688 5.008 4.320 -0.000 0.000 0.258 37 A C 0.649 178.281 177.584 0.079 0.000 1.087 37 A CA 0.962 53.042 52.037 0.073 0.000 0.802 37 A CB 0.460 19.489 19.000 0.048 0.000 1.042 37 A HN 0.719 nan 8.150 nan 0.000 0.489 38 T N 2.013 116.603 114.554 0.059 0.000 2.747 38 T HA 0.422 4.772 4.350 -0.000 0.000 0.301 38 T C -0.138 174.585 174.700 0.039 0.000 0.952 38 T CA -0.084 62.065 62.100 0.081 0.000 0.983 38 T CB -0.003 68.938 68.868 0.121 0.000 0.930 38 T HN 0.387 nan 8.240 nan 0.000 0.494 39 V N 5.587 125.542 119.914 0.068 0.000 2.539 39 V HA 0.478 4.598 4.120 -0.000 0.000 0.292 39 V C 0.208 176.327 176.094 0.042 0.000 1.045 39 V CA -0.777 61.559 62.300 0.061 0.000 0.945 39 V CB 1.417 33.311 31.823 0.119 0.000 0.993 39 V HN 0.751 nan 8.190 nan 0.000 0.464 40 I N 5.237 125.811 120.570 0.006 0.000 2.389 40 I HA 0.396 4.566 4.170 -0.000 0.000 0.288 40 I C -1.049 175.141 176.117 0.122 0.000 0.999 40 I CA -0.567 60.767 61.300 0.056 0.000 1.129 40 I CB 1.695 39.666 38.000 -0.049 0.000 1.288 40 I HN 0.345 nan 8.210 nan 0.000 0.444 41 L N 7.431 128.770 121.223 0.193 0.000 2.282 41 L HA 0.489 4.829 4.340 -0.000 0.000 0.288 41 L C -0.593 176.427 176.870 0.249 0.000 1.033 41 L CA -0.244 54.707 54.840 0.184 0.000 0.807 41 L CB 1.093 43.247 42.059 0.158 0.000 1.209 41 L HN 0.365 nan 8.230 nan 0.000 0.423 42 L N 2.458 123.788 121.223 0.179 0.000 2.346 42 L HA 0.985 5.325 4.340 -0.000 0.000 0.274 42 L C 0.396 177.342 176.870 0.127 0.000 1.007 42 L CA 0.044 54.998 54.840 0.189 0.000 0.818 42 L CB 1.924 44.070 42.059 0.146 0.000 1.284 42 L HN 0.700 nan 8.230 nan 0.000 0.424 43 G N 1.662 110.539 108.800 0.129 0.000 2.488 43 G HA2 0.387 4.347 3.960 -0.000 0.000 0.301 43 G HA3 0.387 4.347 3.960 -0.000 0.000 0.301 43 G C -0.295 174.653 174.900 0.080 0.000 1.339 43 G CA -0.267 44.877 45.100 0.075 0.000 0.803 43 G HN 0.568 nan 8.290 nan 0.000 0.482 44 R N -1.073 119.455 120.500 0.046 0.000 2.279 44 R HA 0.234 4.574 4.340 -0.000 0.000 0.195 44 R C 0.224 176.535 176.300 0.018 0.000 0.905 44 R CA -0.138 55.990 56.100 0.048 0.000 1.044 44 R CB 0.270 30.595 30.300 0.042 0.000 1.056 44 R HN 0.279 nan 8.270 nan 0.000 0.535 45 N N 2.119 120.804 118.700 -0.025 0.000 2.462 45 N HA 0.042 4.781 4.740 -0.000 0.000 0.242 45 N C -0.046 175.368 175.510 -0.160 0.000 1.010 45 N CA 0.002 53.012 53.050 -0.067 0.000 0.939 45 N CB 1.328 39.776 38.487 -0.066 0.000 1.127 45 N HN 0.238 nan 8.380 nan 0.000 0.509 46 E N 2.208 122.305 120.200 -0.172 0.000 2.085 46 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 46 E C 1.167 177.480 176.600 -0.478 0.000 0.994 46 E CA 1.456 57.617 56.400 -0.399 0.000 0.801 46 E CB 0.219 29.816 29.700 -0.173 0.000 0.743 46 E HN 0.771 nan 8.360 nan 0.000 0.453 47 E N 1.491 121.539 120.200 -0.254 0.000 2.110 47 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 47 E C 1.822 178.285 176.600 -0.229 0.000 0.988 47 E CA 0.978 57.253 56.400 -0.210 0.000 0.804 47 E CB -0.198 29.435 29.700 -0.113 0.000 0.745 47 E HN 0.135 nan 8.360 nan 0.000 0.458 48 K N 0.778 121.051 120.400 -0.211 0.000 2.057 48 K HA -0.026 4.294 4.320 -0.000 0.000 0.206 48 K C 2.311 178.760 176.600 -0.251 0.000 1.050 48 K CA 1.091 57.268 56.287 -0.183 0.000 0.935 48 K CB -0.136 32.285 32.500 -0.130 0.000 0.715 48 K HN 0.122 nan 8.250 nan 0.000 0.439 49 L N 0.677 121.673 121.223 -0.378 0.000 2.046 49 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 49 L C 2.736 179.220 176.870 -0.643 0.000 1.077 49 L CA 1.224 55.766 54.840 -0.496 0.000 0.747 49 L CB -0.374 41.288 42.059 -0.662 0.000 0.896 49 L HN 0.181 nan 8.230 nan 0.000 0.432 50 R N 0.386 120.400 120.500 -0.809 0.000 2.096 50 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 50 R C 2.451 178.631 176.300 -0.200 0.000 1.127 50 R CA 1.470 57.267 56.100 -0.504 0.000 0.968 50 R CB -0.146 29.954 30.300 -0.333 0.000 0.861 50 R HN 0.211 nan 8.270 nan 0.000 0.440 51 R N -0.032 120.357 120.500 -0.183 0.000 2.073 51 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 51 R C 2.026 178.299 176.300 -0.045 0.000 1.134 51 R CA 1.740 57.788 56.100 -0.087 0.000 0.952 51 R CB -0.166 30.081 30.300 -0.088 0.000 0.850 51 R HN 0.141 nan 8.270 nan 0.000 0.433 52 V N 1.054 120.918 119.914 -0.085 0.000 2.343 52 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 52 V C 2.467 178.575 176.094 0.023 0.000 1.051 52 V CA 1.872 64.145 62.300 -0.045 0.000 1.036 52 V CB -0.722 31.056 31.823 -0.076 0.000 0.654 52 V HN 0.550 nan 8.190 nan 0.000 0.451 53 A N -0.309 122.515 122.820 0.008 0.000 1.933 53 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 53 A C 2.188 179.818 177.584 0.077 0.000 1.175 53 A CA 2.137 54.224 52.037 0.082 0.000 0.628 53 A CB -0.508 18.601 19.000 0.181 0.000 0.814 53 A HN 0.542 nan 8.150 nan 0.000 0.444 54 Q N -0.686 119.147 119.800 0.055 0.000 2.119 54 Q HA -0.192 4.148 4.340 -0.000 0.000 0.201 54 Q C 1.777 177.797 176.000 0.034 0.000 0.972 54 Q CA 2.297 58.124 55.803 0.040 0.000 0.847 54 Q CB -0.580 28.174 28.738 0.026 0.000 0.903 54 Q HN 0.828 nan 8.270 nan 0.000 0.433 55 H N -0.639 118.413 119.070 -0.030 0.000 2.353 55 H HA -0.037 4.519 4.556 -0.000 0.000 0.300 55 H C 1.657 176.959 175.328 -0.042 0.000 1.090 55 H CA 2.133 58.158 56.048 -0.038 0.000 1.327 55 H CB -0.018 29.720 29.762 -0.039 0.000 1.383 55 H HN 0.322 nan 8.280 nan 0.000 0.508 56 I N -0.061 120.578 120.570 0.115 0.000 2.252 56 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 56 I C 2.690 178.793 176.117 -0.023 0.000 1.102 56 I CA 0.910 62.244 61.300 0.056 0.000 1.385 56 I CB -0.423 37.622 38.000 0.076 0.000 1.064 56 I HN 0.393 nan 8.210 nan 0.000 0.414 57 A N 0.612 123.423 122.820 -0.016 0.000 1.933 57 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 57 A C 1.893 179.391 177.584 -0.143 0.000 1.175 57 A CA 2.025 54.036 52.037 -0.043 0.000 0.628 57 A CB -0.564 18.437 19.000 0.001 0.000 0.814 57 A HN 0.340 nan 8.150 nan 0.000 0.444 58 D N -0.209 120.094 120.400 -0.162 0.000 2.144 58 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 58 D C 1.919 177.987 176.300 -0.386 0.000 0.984 58 D CA 1.546 55.407 54.000 -0.231 0.000 0.834 58 D CB -0.256 40.414 40.800 -0.216 0.000 0.955 58 D HN 0.695 nan 8.370 nan 0.000 0.465 59 E N -0.239 119.761 120.200 -0.333 0.000 2.140 59 E HA -0.020 4.330 4.350 -0.000 0.000 0.191 59 E C 1.738 178.115 176.600 -0.372 0.000 0.973 59 E CA 0.493 56.703 56.400 -0.317 0.000 0.829 59 E CB 0.175 29.778 29.700 -0.161 0.000 0.781 59 E HN 0.137 nan 8.360 nan 0.000 0.466 60 Q N -0.288 119.354 119.800 -0.262 0.000 2.356 60 Q HA 0.047 4.387 4.340 -0.000 0.000 0.205 60 Q C -0.209 175.787 176.000 -0.006 0.000 0.901 60 Q CA 0.299 56.046 55.803 -0.093 0.000 0.938 60 Q CB 0.328 29.065 28.738 -0.002 0.000 1.081 60 Q HN 0.409 nan 8.270 nan 0.000 0.517 61 H N -1.472 117.600 119.070 0.003 0.000 2.899 61 H HA -0.118 4.438 4.556 -0.000 0.000 0.282 61 H C -0.669 174.666 175.328 0.012 0.000 1.198 61 H CA 0.793 56.843 56.048 0.003 0.000 1.140 61 H CB -2.160 27.601 29.762 -0.002 0.000 1.317 61 H HN -0.014 nan 8.280 nan 0.000 0.375 62 V N 1.110 121.070 119.914 0.076 0.000 2.612 62 V HA 0.140 4.260 4.120 -0.000 0.000 0.301 62 V C 0.224 176.348 176.094 0.051 0.000 1.059 62 V CA -0.827 61.513 62.300 0.066 0.000 0.886 62 V CB 2.424 34.291 31.823 0.072 0.000 1.007 62 V HN 0.145 nan 8.190 nan 0.000 0.426 63 Q N 7.255 127.083 119.800 0.047 0.000 2.307 63 Q HA 0.396 4.736 4.340 -0.000 0.000 0.261 63 Q C -2.234 173.803 176.000 0.060 0.000 1.051 63 Q CA -1.010 54.823 55.803 0.050 0.000 0.911 63 Q CB 1.134 29.894 28.738 0.037 0.000 1.227 63 Q HN 0.556 nan 8.270 nan 0.000 0.418 64 P HA 0.094 nan 4.420 nan 0.000 0.277 64 P C -0.981 176.372 177.300 0.088 0.000 1.240 64 P CA -0.341 62.822 63.100 0.105 0.000 0.798 64 P CB 0.957 32.728 31.700 0.118 0.000 0.979 65 Q N 1.001 120.835 119.800 0.058 0.000 2.259 65 Q HA 0.351 4.691 4.340 -0.000 0.000 0.246 65 Q C -0.483 175.470 176.000 -0.078 0.000 0.920 65 Q CA -0.211 55.504 55.803 -0.146 0.000 0.895 65 Q CB 1.258 29.869 28.738 -0.212 0.000 1.220 65 Q HN 0.571 nan 8.270 nan 0.000 0.439 66 W N 1.145 122.227 121.300 -0.364 0.000 2.864 66 W HA 0.693 5.353 4.660 -0.000 0.000 0.343 66 W C -1.915 174.259 176.519 -0.576 0.000 1.109 66 W CA -1.033 56.154 57.345 -0.264 0.000 1.192 66 W CB 0.597 29.986 29.460 -0.118 0.000 1.426 66 W HN 0.470 nan 8.180 nan 0.000 0.529 67 F N 1.321 121.468 119.950 0.329 0.000 2.569 67 F HA 0.385 4.912 4.527 0.000 0.000 0.312 67 F C 0.441 176.414 175.800 0.288 0.000 1.109 67 F CA -0.912 57.214 58.000 0.209 0.000 0.919 67 F CB 2.378 41.431 39.000 0.090 0.000 1.211 67 F HN 0.285 nan 8.300 nan 0.000 0.446 68 T N 1.249 116.065 114.554 0.436 0.000 2.837 68 T HA 0.746 5.096 4.350 -0.000 0.000 0.285 68 T C -1.102 173.731 174.700 0.220 0.000 0.984 68 T CA -0.594 61.686 62.100 0.301 0.000 1.049 68 T CB 1.572 70.602 68.868 0.268 0.000 0.947 68 T HN 0.569 nan 8.240 nan 0.000 0.472 69 L N 2.340 123.660 121.223 0.162 0.000 2.639 69 L HA 0.460 4.800 4.340 -0.000 0.000 0.264 69 L C -1.696 175.229 176.870 0.093 0.000 0.948 69 L CA -0.474 54.437 54.840 0.118 0.000 0.912 69 L CB 2.161 44.285 42.059 0.108 0.000 1.294 69 L HN 0.809 nan 8.230 nan 0.000 0.412 70 D N 4.757 125.203 120.400 0.076 0.000 2.380 70 D HA 0.250 4.890 4.640 -0.000 0.000 0.230 70 D C 1.042 177.377 176.300 0.058 0.000 1.154 70 D CA -0.106 53.932 54.000 0.063 0.000 0.859 70 D CB 1.036 41.869 40.800 0.054 0.000 1.045 70 D HN 0.706 nan 8.370 nan 0.000 0.495 71 L N 3.478 124.737 121.223 0.059 0.000 2.353 71 L HA -0.140 4.200 4.340 -0.000 0.000 0.220 71 L C 2.054 178.954 176.870 0.050 0.000 1.133 71 L CA 0.303 55.176 54.840 0.055 0.000 0.798 71 L CB -0.219 41.877 42.059 0.061 0.000 0.922 71 L HN 0.419 nan 8.230 nan 0.000 0.445 72 L N -0.167 121.085 121.223 0.047 0.000 2.095 72 L HA -0.098 4.241 4.340 -0.000 0.000 0.204 72 L C 2.428 179.324 176.870 0.043 0.000 1.080 72 L CA 2.241 57.108 54.840 0.044 0.000 0.759 72 L CB -0.491 41.592 42.059 0.040 0.000 0.914 72 L HN 0.339 nan 8.230 nan 0.000 0.439 73 T N -3.635 110.945 114.554 0.043 0.000 3.040 73 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 73 T C 0.886 175.611 174.700 0.040 0.000 1.058 73 T CA 0.104 62.229 62.100 0.041 0.000 0.988 73 T CB -1.557 67.334 68.868 0.039 0.000 0.993 73 T HN 0.449 nan 8.240 nan 0.000 0.519 74 C N 4.224 123.549 119.300 0.042 0.000 2.648 74 C HA 0.619 5.079 4.460 -0.000 0.000 0.415 74 C C 1.230 176.241 174.990 0.034 0.000 1.366 74 C CA -0.786 58.255 59.018 0.037 0.000 1.756 74 C CB -1.113 26.648 27.740 0.036 0.000 2.549 74 C HN 0.596 nan 8.230 nan 0.000 0.597 75 T N 1.693 116.265 114.554 0.030 0.000 2.754 75 T HA 0.495 4.845 4.350 -0.000 0.000 0.286 75 T C 1.345 176.057 174.700 0.021 0.000 0.997 75 T CA -0.003 62.114 62.100 0.029 0.000 0.982 75 T CB 0.872 69.756 68.868 0.028 0.000 1.027 75 T HN 1.395 nan 8.240 nan 0.000 0.529 76 A N 0.449 123.282 122.820 0.022 0.000 1.884 76 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 76 A C 2.262 179.843 177.584 -0.005 0.000 1.197 76 A CA 2.317 54.358 52.037 0.008 0.000 0.637 76 A CB -1.359 17.653 19.000 0.021 0.000 0.827 76 A HN 0.991 nan 8.150 nan 0.000 0.450 77 E N 0.320 120.522 120.200 0.004 0.000 2.150 77 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 77 E C 1.731 178.332 176.600 0.001 0.000 0.985 77 E CA 1.586 57.987 56.400 0.002 0.000 0.814 77 E CB -0.393 29.312 29.700 0.008 0.000 0.752 77 E HN 0.725 nan 8.360 nan 0.000 0.466 78 E N -0.984 119.221 120.200 0.009 0.000 2.409 78 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 78 E C 1.672 178.276 176.600 0.006 0.000 1.024 78 E CA 0.738 57.147 56.400 0.015 0.000 0.861 78 E CB -0.066 29.649 29.700 0.026 0.000 0.788 78 E HN 0.371 nan 8.360 nan 0.000 0.521 79 C N 0.021 119.314 119.300 -0.010 0.000 2.519 79 C HA 0.082 4.542 4.460 -0.000 0.000 0.281 79 C C 2.266 177.231 174.990 -0.042 0.000 1.331 79 C CA -0.077 58.925 59.018 -0.026 0.000 1.725 79 C CB -0.378 27.335 27.740 -0.044 0.000 2.079 79 C HN 0.309 nan 8.230 nan 0.000 0.496 80 R N 1.338 121.814 120.500 -0.041 0.000 2.189 80 R HA -0.052 4.287 4.340 -0.000 0.000 0.223 80 R C 2.011 178.288 176.300 -0.037 0.000 1.092 80 R CA 0.902 56.977 56.100 -0.043 0.000 0.989 80 R CB -0.732 29.548 30.300 -0.034 0.000 0.876 80 R HN 0.650 nan 8.270 nan 0.000 0.457 81 Q N -0.305 119.481 119.800 -0.025 0.000 2.079 81 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 81 Q C 1.901 177.878 176.000 -0.038 0.000 0.974 81 Q CA 1.415 57.209 55.803 -0.015 0.000 0.840 81 Q CB 0.005 28.748 28.738 0.007 0.000 0.898 81 Q HN 0.142 nan 8.270 nan 0.000 0.430 82 V N 0.970 120.849 119.914 -0.060 0.000 2.358 82 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 82 V C 2.258 178.216 176.094 -0.225 0.000 1.047 82 V CA 1.772 63.985 62.300 -0.145 0.000 1.035 82 V CB -0.924 30.828 31.823 -0.118 0.000 0.658 82 V HN 0.373 nan 8.190 nan 0.000 0.452 83 A N -0.037 122.697 122.820 -0.144 0.000 1.933 83 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 83 A C 1.972 179.498 177.584 -0.098 0.000 1.175 83 A CA 1.957 53.916 52.037 -0.130 0.000 0.628 83 A CB -0.561 18.387 19.000 -0.087 0.000 0.814 83 A HN 0.537 nan 8.150 nan 0.000 0.444 84 D N -0.353 120.006 120.400 -0.069 0.000 2.117 84 D HA -0.112 4.528 4.640 -0.000 0.000 0.198 84 D C 2.187 178.474 176.300 -0.022 0.000 0.982 84 D CA 1.124 55.102 54.000 -0.037 0.000 0.828 84 D CB -0.346 40.441 40.800 -0.022 0.000 0.967 84 D HN 0.471 nan 8.370 nan 0.000 0.464 85 R N 0.182 120.662 120.500 -0.034 0.000 2.081 85 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 85 R C 2.534 178.900 176.300 0.110 0.000 1.131 85 R CA 0.658 56.795 56.100 0.062 0.000 0.960 85 R CB -0.222 30.136 30.300 0.097 0.000 0.856 85 R HN 0.235 nan 8.270 nan 0.000 0.436 86 I N 0.645 121.139 120.570 -0.127 0.000 2.202 86 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 86 I C 2.573 178.819 176.117 0.215 0.000 1.091 86 I CA 1.219 62.538 61.300 0.030 0.000 1.368 86 I CB -0.428 37.460 38.000 -0.188 0.000 1.058 86 I HN 0.185 nan 8.210 nan 0.000 0.410 87 A N 0.719 123.581 122.820 0.069 0.000 2.024 87 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 87 A C 2.475 180.075 177.584 0.027 0.000 1.164 87 A CA 1.772 53.842 52.037 0.055 0.000 0.643 87 A CB -0.691 18.312 19.000 0.005 0.000 0.806 87 A HN 0.458 nan 8.150 nan 0.000 0.451 88 A N -1.700 121.118 122.820 -0.003 0.000 2.014 88 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 88 A C 1.919 179.323 177.584 -0.301 0.000 1.163 88 A CA 1.393 53.340 52.037 -0.149 0.000 0.652 88 A CB -0.571 18.312 19.000 -0.194 0.000 0.808 88 A HN 0.691 nan 8.150 nan 0.000 0.449 89 H N -3.512 115.528 119.070 -0.050 0.000 2.750 89 H HA 0.231 4.787 4.556 -0.000 0.000 0.263 89 H C -0.656 174.330 175.328 -0.571 0.000 0.964 89 H CA 0.323 56.189 56.048 -0.303 0.000 1.205 89 H CB 0.404 29.934 29.762 -0.385 0.000 1.454 89 H HN 0.538 nan 8.280 nan 0.000 0.503 90 Y N 0.499 120.866 120.300 0.112 0.000 2.477 90 Y HA 0.263 4.813 4.550 -0.000 0.000 0.347 90 Y C -1.723 174.188 175.900 0.017 0.000 0.981 90 Y CA -2.316 55.820 58.100 0.060 0.000 1.033 90 Y CB 1.846 40.341 38.460 0.057 0.000 1.245 90 Y HN -0.138 nan 8.280 nan 0.000 0.455 91 P HA 0.069 nan 4.420 nan 0.000 0.240 91 P C -0.563 176.771 177.300 0.056 0.000 1.190 91 P CA 0.761 63.905 63.100 0.072 0.000 0.781 91 P CB 0.990 32.719 31.700 0.048 0.000 0.931 92 R N -1.786 118.756 120.500 0.070 0.000 2.780 92 R HA 0.581 4.921 4.340 -0.000 0.000 0.280 92 R C -1.889 174.404 176.300 -0.012 0.000 1.016 92 R CA -0.999 55.111 56.100 0.016 0.000 0.854 92 R CB 0.269 30.570 30.300 0.001 0.000 1.293 92 R HN -0.177 nan 8.270 nan 0.000 0.483 93 L N 1.163 122.350 121.223 -0.060 0.000 2.376 93 L HA 0.386 4.726 4.340 -0.000 0.000 0.275 93 L C -0.262 176.542 176.870 -0.110 0.000 0.987 93 L CA -0.728 54.047 54.840 -0.109 0.000 0.828 93 L CB 2.206 44.181 42.059 -0.139 0.000 1.249 93 L HN 0.748 nan 8.230 nan 0.000 0.409 94 D N 2.195 122.525 120.400 -0.117 0.000 2.333 94 D HA 0.136 4.776 4.640 -0.000 0.000 0.208 94 D C 0.711 176.914 176.300 -0.161 0.000 0.984 94 D CA 0.515 54.442 54.000 -0.122 0.000 0.873 94 D CB 1.286 42.021 40.800 -0.108 0.000 0.935 94 D HN 0.649 nan 8.370 nan 0.000 0.521 95 G N -0.135 108.554 108.800 -0.184 0.000 2.742 95 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 95 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 95 G C -1.585 173.185 174.900 -0.217 0.000 1.436 95 G CA -0.342 44.630 45.100 -0.214 0.000 0.928 95 G HN -0.071 nan 8.290 nan 0.000 0.520 96 V N 1.978 121.745 119.914 -0.244 0.000 2.524 96 V HA 0.468 4.588 4.120 -0.000 0.000 0.297 96 V C -0.941 174.955 176.094 -0.330 0.000 1.035 96 V CA -0.687 61.426 62.300 -0.311 0.000 0.867 96 V CB 1.575 33.151 31.823 -0.412 0.000 1.004 96 V HN 0.759 nan 8.190 nan 0.000 0.426 97 L N 5.277 126.367 121.223 -0.222 0.000 2.277 97 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 97 L C -0.133 176.647 176.870 -0.151 0.000 1.028 97 L CA 0.066 54.842 54.840 -0.107 0.000 0.835 97 L CB 0.630 42.772 42.059 0.137 0.000 1.215 97 L HN 0.565 nan 8.230 nan 0.000 0.425 98 H N 4.320 123.322 119.070 -0.113 0.000 3.008 98 H HA 0.140 4.696 4.556 0.000 0.000 0.268 98 H C 0.324 175.682 175.328 0.050 0.000 1.323 98 H CA 0.219 56.231 56.048 -0.060 0.000 1.401 98 H CB 0.448 30.128 29.762 -0.136 0.000 1.556 98 H HN 0.753 nan 8.280 nan 0.000 0.502 99 N N 2.225 121.031 118.700 0.175 0.000 2.414 99 N HA 0.026 4.766 4.740 -0.000 0.000 0.177 99 N C 0.488 176.089 175.510 0.151 0.000 1.062 99 N CA 0.049 53.202 53.050 0.171 0.000 0.890 99 N CB 0.451 39.025 38.487 0.145 0.000 1.070 99 N HN 0.454 nan 8.380 nan 0.000 0.454 100 A N -0.163 122.741 122.820 0.141 0.000 2.565 100 A HA 0.485 4.805 4.320 -0.000 0.000 0.237 100 A C 0.570 178.230 177.584 0.127 0.000 1.053 100 A CA 0.719 52.828 52.037 0.120 0.000 0.755 100 A CB -0.497 18.572 19.000 0.115 0.000 0.980 100 A HN 0.456 nan 8.150 nan 0.000 0.506 101 G N 0.019 108.891 108.800 0.120 0.000 2.703 101 G HA2 0.560 4.519 3.960 -0.000 0.000 0.294 101 G HA3 0.560 4.519 3.960 -0.000 0.000 0.294 101 G C -1.798 173.183 174.900 0.135 0.000 1.451 101 G CA -0.590 44.594 45.100 0.141 0.000 0.869 101 G HN 1.142 nan 8.290 nan 0.000 0.516 102 L N 1.459 122.768 121.223 0.144 0.000 2.341 102 L HA 0.616 4.956 4.340 -0.000 0.000 0.278 102 L C 0.797 177.772 176.870 0.176 0.000 1.005 102 L CA -0.847 54.059 54.840 0.110 0.000 0.818 102 L CB 1.863 43.962 42.059 0.067 0.000 1.259 102 L HN 0.546 nan 8.230 nan 0.000 0.418 103 L N 4.693 125.950 121.223 0.056 0.000 2.095 103 L HA 0.464 4.804 4.340 -0.000 0.000 0.204 103 L C 1.178 178.013 176.870 -0.059 0.000 1.080 103 L CA 1.709 56.489 54.840 -0.101 0.000 0.759 103 L CB -0.796 41.089 42.059 -0.289 0.000 0.914 103 L HN 0.957 nan 8.230 nan 0.000 0.439 104 G N -0.380 108.392 108.800 -0.045 0.000 2.553 104 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.242 104 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.242 104 G C -0.253 174.589 174.900 -0.097 0.000 1.277 104 G CA 0.173 45.250 45.100 -0.038 0.000 0.910 104 G HN 0.494 nan 8.290 nan 0.000 0.576 105 E N -0.198 119.959 120.200 -0.072 0.000 2.216 105 E HA 0.504 4.854 4.350 -0.000 0.000 0.279 105 E C -0.039 176.456 176.600 -0.175 0.000 0.997 105 E CA -0.864 55.474 56.400 -0.103 0.000 0.817 105 E CB 0.554 30.235 29.700 -0.032 0.000 1.096 105 E HN 0.349 nan 8.360 nan 0.000 0.393 106 I N 3.940 124.349 120.570 -0.269 0.000 2.312 106 I HA 0.528 4.698 4.170 -0.000 0.000 0.290 106 I C 0.552 176.532 176.117 -0.228 0.000 1.008 106 I CA 0.130 61.194 61.300 -0.392 0.000 1.226 106 I CB 0.263 37.883 38.000 -0.634 0.000 1.371 106 I HN 0.669 nan 8.210 nan 0.000 0.468 107 G N 8.235 116.945 108.800 -0.151 0.000 2.328 107 G HA2 0.421 4.381 3.960 -0.000 0.000 0.295 107 G HA3 0.421 4.381 3.960 -0.000 0.000 0.295 107 G C -3.321 171.572 174.900 -0.011 0.000 1.413 107 G CA -0.617 44.440 45.100 -0.071 0.000 0.817 107 G HN 0.268 nan 8.290 nan 0.000 0.546 111 E N 1.200 121.397 120.200 -0.005 0.000 2.473 111 E HA 0.232 4.582 4.350 -0.000 0.000 0.204 111 E C -0.305 176.301 176.600 0.009 0.000 0.994 111 E CA -0.257 56.141 56.400 -0.003 0.000 0.945 111 E CB 0.176 29.875 29.700 -0.002 0.000 0.990 111 E HN 0.418 nan 8.360 nan 0.000 0.493 112 Q N 2.237 122.054 119.800 0.029 0.000 2.320 112 Q HA -0.079 4.260 4.340 -0.000 0.000 0.311 112 Q C -0.066 175.970 176.000 0.060 0.000 1.083 112 Q CA 0.683 56.533 55.803 0.078 0.000 1.001 112 Q CB 0.223 29.063 28.738 0.169 0.000 1.074 112 Q HN 0.222 nan 8.270 nan 0.000 0.379 113 D N 4.662 125.105 120.400 0.072 0.000 2.401 113 D HA 0.012 4.652 4.640 -0.000 0.000 0.254 113 D C -1.729 174.630 176.300 0.097 0.000 1.192 113 D CA -1.546 52.490 54.000 0.059 0.000 0.885 113 D CB 1.115 41.945 40.800 0.051 0.000 1.147 113 D HN 0.217 nan 8.370 nan 0.000 0.478 114 P HA -0.128 nan 4.420 nan 0.000 0.218 114 P C 1.114 178.492 177.300 0.130 0.000 1.149 114 P CA 0.871 64.005 63.100 0.056 0.000 0.817 114 P CB 0.324 32.011 31.700 -0.021 0.000 0.785 115 Q N -0.032 119.825 119.800 0.095 0.000 2.083 115 Q HA -0.083 4.257 4.340 -0.000 0.000 0.198 115 Q C 1.945 178.017 176.000 0.119 0.000 0.969 115 Q CA 1.481 57.342 55.803 0.095 0.000 0.838 115 Q CB -1.078 27.695 28.738 0.060 0.000 0.900 115 Q HN 0.184 nan 8.270 nan 0.000 0.436 116 I N -0.445 120.196 120.570 0.118 0.000 2.252 116 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 116 I C 2.131 178.338 176.117 0.151 0.000 1.102 116 I CA 1.008 62.371 61.300 0.105 0.000 1.385 116 I CB -0.599 37.447 38.000 0.076 0.000 1.064 116 I HN 0.451 nan 8.210 nan 0.000 0.414 117 W N 2.495 123.806 121.300 0.018 0.000 2.318 117 W HA -0.260 4.400 4.660 -0.000 0.000 0.313 117 W C 2.300 178.836 176.519 0.030 0.000 1.221 117 W CA 1.765 59.125 57.345 0.026 0.000 1.266 117 W CB -0.446 29.024 29.460 0.017 0.000 1.150 117 W HN 0.260 nan 8.180 nan 0.000 0.496 118 Q N -0.154 119.858 119.800 0.354 0.000 2.124 118 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 118 Q C 1.706 177.760 176.000 0.089 0.000 0.977 118 Q CA 1.827 57.767 55.803 0.228 0.000 0.850 118 Q CB -0.334 28.527 28.738 0.205 0.000 0.901 118 Q HN 0.174 nan 8.270 nan 0.000 0.429 119 D N 0.066 120.510 120.400 0.074 0.000 2.117 119 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 119 D C 0.921 177.228 176.300 0.011 0.000 0.982 119 D CA 0.474 54.500 54.000 0.043 0.000 0.828 119 D CB -0.162 40.665 40.800 0.045 0.000 0.967 119 D HN -0.026 nan 8.370 nan 0.000 0.464 123 V N 1.905 121.836 119.914 0.029 0.000 2.283 123 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 123 V C 1.441 177.557 176.094 0.036 0.000 1.039 123 V CA 2.175 64.498 62.300 0.039 0.000 1.016 123 V CB -0.548 31.302 31.823 0.044 0.000 0.650 123 V HN 0.347 nan 8.190 nan 0.000 0.449 124 N N -0.318 118.393 118.700 0.018 0.000 2.270 124 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 124 N C 1.386 176.895 175.510 -0.002 0.000 1.016 124 N CA 1.170 54.224 53.050 0.008 0.000 0.870 124 N CB 0.035 38.502 38.487 -0.033 0.000 0.979 124 N HN 0.397 nan 8.380 nan 0.000 0.431 125 V N 0.397 120.308 119.914 -0.005 0.000 2.939 125 V HA 0.092 4.212 4.120 -0.000 0.000 0.228 125 V C 1.567 177.702 176.094 0.069 0.000 1.162 125 V CA 0.356 62.657 62.300 0.001 0.000 1.222 125 V CB -0.429 31.375 31.823 -0.033 0.000 1.053 125 V HN 0.059 nan 8.190 nan 0.000 0.504 126 N N 1.671 120.418 118.700 0.079 0.000 2.043 126 N HA -0.127 4.613 4.740 -0.000 0.000 0.193 126 N C 1.780 177.402 175.510 0.186 0.000 1.037 126 N CA 1.974 55.120 53.050 0.159 0.000 0.851 126 N CB -0.625 37.931 38.487 0.115 0.000 1.027 126 N HN 0.488 nan 8.380 nan 0.000 0.422 127 A N 0.174 123.052 122.820 0.097 0.000 1.968 127 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 127 A C 2.330 179.928 177.584 0.025 0.000 1.169 127 A CA 1.634 53.704 52.037 0.056 0.000 0.638 127 A CB -0.895 18.134 19.000 0.048 0.000 0.812 127 A HN 0.298 nan 8.150 nan 0.000 0.446 128 T N -0.257 114.312 114.554 0.024 0.000 2.746 128 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 128 T C 0.822 175.494 174.700 -0.047 0.000 1.039 128 T CA 1.071 63.120 62.100 -0.084 0.000 1.142 128 T CB -0.427 68.401 68.868 -0.066 0.000 0.866 128 T HN 0.488 nan 8.240 nan 0.000 0.444 132 T N 0.037 114.610 114.554 0.031 0.000 2.652 132 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 132 T C 1.481 176.177 174.700 -0.007 0.000 1.039 132 T CA 2.240 64.408 62.100 0.113 0.000 1.153 132 T CB -0.175 68.829 68.868 0.226 0.000 0.863 132 T HN 0.452 nan 8.240 nan 0.000 0.428 133 Q N 0.403 120.114 119.800 -0.148 0.000 2.096 133 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 133 Q C 2.464 178.412 176.000 -0.087 0.000 0.982 133 Q CA 1.577 57.299 55.803 -0.135 0.000 0.850 133 Q CB -0.297 28.244 28.738 -0.329 0.000 0.901 133 Q HN 0.567 nan 8.270 nan 0.000 0.422 134 A N 0.140 122.894 122.820 -0.109 0.000 1.969 134 A HA -0.101 4.218 4.320 -0.000 0.000 0.218 134 A C 1.795 179.342 177.584 -0.062 0.000 1.169 134 A CA 1.011 53.002 52.037 -0.077 0.000 0.635 134 A CB -0.290 18.662 19.000 -0.081 0.000 0.810 134 A HN 0.433 nan 8.150 nan 0.000 0.445 135 L N -0.901 120.287 121.223 -0.059 0.000 2.585 135 L HA 0.152 4.492 4.340 -0.000 0.000 0.226 135 L C 1.983 178.810 176.870 -0.072 0.000 1.113 135 L CA -0.112 54.684 54.840 -0.072 0.000 0.876 135 L CB -0.167 41.838 42.059 -0.090 0.000 1.072 135 L HN 0.305 nan 8.230 nan 0.000 0.468 136 L N 0.512 121.704 121.223 -0.052 0.000 2.042 136 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 136 L C -0.177 176.665 176.870 -0.048 0.000 1.076 136 L CA 1.610 56.413 54.840 -0.062 0.000 0.749 136 L CB -1.522 40.532 42.059 -0.008 0.000 0.893 136 L HN 0.226 nan 8.230 nan 0.000 0.432 137 P HA -0.196 nan 4.420 nan 0.000 0.215 137 P C 1.920 179.203 177.300 -0.027 0.000 1.157 137 P CA 1.441 64.534 63.100 -0.012 0.000 0.868 137 P CB 0.067 31.763 31.700 -0.007 0.000 0.788 138 L N -1.630 119.568 121.223 -0.042 0.000 2.046 138 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 138 L C 2.495 179.327 176.870 -0.063 0.000 1.077 138 L CA 1.287 56.099 54.840 -0.045 0.000 0.747 138 L CB -0.930 41.096 42.059 -0.055 0.000 0.896 138 L HN -0.053 nan 8.230 nan 0.000 0.432 139 L N -0.628 120.540 121.223 -0.091 0.000 2.083 139 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 139 L C 2.305 179.114 176.870 -0.102 0.000 1.083 139 L CA 1.132 55.901 54.840 -0.119 0.000 0.752 139 L CB -0.313 41.645 42.059 -0.167 0.000 0.899 139 L HN 0.280 nan 8.230 nan 0.000 0.433 140 L N -0.629 120.547 121.223 -0.077 0.000 2.551 140 L HA -0.104 4.236 4.340 -0.000 0.000 0.228 140 L C 2.112 178.970 176.870 -0.021 0.000 1.153 140 L CA 0.399 55.215 54.840 -0.039 0.000 0.851 140 L CB -0.310 41.751 42.059 0.004 0.000 0.959 140 L HN 0.149 nan 8.230 nan 0.000 0.451 141 K N -0.458 119.927 120.400 -0.026 0.000 2.418 141 K HA 0.100 4.420 4.320 -0.000 0.000 0.195 141 K C 1.032 177.619 176.600 -0.021 0.000 1.035 141 K CA 0.125 56.403 56.287 -0.016 0.000 1.003 141 K CB 0.133 32.627 32.500 -0.010 0.000 0.793 141 K HN 0.124 nan 8.250 nan 0.000 0.494 142 S N 2.272 117.950 115.700 -0.037 0.000 2.592 142 S HA 0.001 4.471 4.470 -0.000 0.000 0.271 142 S C 1.016 175.595 174.600 -0.035 0.000 1.326 142 S CA -0.440 57.735 58.200 -0.042 0.000 1.024 142 S CB 0.908 64.068 63.200 -0.067 0.000 0.921 142 S HN 0.298 nan 8.310 nan 0.000 0.527 143 D N 2.156 122.536 120.400 -0.033 0.000 2.224 143 D HA 0.036 4.676 4.640 -0.000 0.000 0.205 143 D C 0.403 176.682 176.300 -0.035 0.000 0.965 143 D CA 0.991 54.975 54.000 -0.027 0.000 0.852 143 D CB -0.176 40.610 40.800 -0.024 0.000 0.947 143 D HN 0.559 nan 8.370 nan 0.000 0.494 144 A N 0.419 123.207 122.820 -0.052 0.000 3.200 144 A HA 0.560 4.880 4.320 -0.000 0.000 0.274 144 A C 0.336 177.866 177.584 -0.091 0.000 1.220 144 A CA -0.333 51.665 52.037 -0.065 0.000 0.904 144 A CB 0.327 19.286 19.000 -0.068 0.000 1.415 144 A HN 0.244 nan 8.150 nan 0.000 0.630 145 G N 0.369 109.113 108.800 -0.095 0.000 2.491 145 G HA2 0.457 4.417 3.960 -0.000 0.000 0.242 145 G HA3 0.457 4.417 3.960 -0.000 0.000 0.242 145 G C 0.110 174.927 174.900 -0.138 0.000 1.266 145 G CA 0.447 45.474 45.100 -0.123 0.000 0.844 145 G HN 1.002 nan 8.290 nan 0.000 0.571 146 S N 0.498 116.103 115.700 -0.159 0.000 2.659 146 S HA 0.455 4.925 4.470 -0.000 0.000 0.312 146 S C -0.955 173.541 174.600 -0.173 0.000 1.114 146 S CA -0.709 57.395 58.200 -0.161 0.000 1.063 146 S CB 0.989 64.077 63.200 -0.187 0.000 0.996 146 S HN 0.618 nan 8.310 nan 0.000 0.478 147 L N 6.852 127.983 121.223 -0.152 0.000 2.287 147 L HA 0.754 5.094 4.340 -0.000 0.000 0.287 147 L C -1.309 175.462 176.870 -0.165 0.000 1.022 147 L CA -0.269 54.452 54.840 -0.199 0.000 0.814 147 L CB 1.371 43.331 42.059 -0.166 0.000 1.217 147 L HN 0.457 nan 8.230 nan 0.000 0.420 148 V N 5.917 125.686 119.914 -0.242 0.000 2.487 148 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 148 V C -0.354 175.624 176.094 -0.193 0.000 1.028 148 V CA -0.463 61.765 62.300 -0.120 0.000 0.860 148 V CB 1.366 33.152 31.823 -0.062 0.000 0.991 148 V HN 0.542 nan 8.190 nan 0.000 0.427 149 F N 1.368 121.383 119.950 0.107 0.000 2.440 149 F HA 0.640 5.167 4.527 0.000 0.000 0.328 149 F C 0.828 176.677 175.800 0.082 0.000 1.070 149 F CA -0.503 57.571 58.000 0.123 0.000 1.011 149 F CB 1.856 40.902 39.000 0.076 0.000 1.226 149 F HN 0.314 nan 8.300 nan 0.000 0.491 150 T N 0.852 115.579 114.554 0.288 0.000 2.770 150 T HA 0.372 4.722 4.350 -0.000 0.000 0.283 150 T C -0.095 174.677 174.700 0.119 0.000 0.988 150 T CA -0.557 61.654 62.100 0.184 0.000 0.957 150 T CB 1.574 70.561 68.868 0.198 0.000 0.930 150 T HN 0.598 nan 8.240 nan 0.000 0.443 151 S N 2.394 118.135 115.700 0.068 0.000 2.496 151 S HA 0.875 5.345 4.470 -0.000 0.000 0.260 151 S C -0.036 174.566 174.600 0.003 0.000 1.122 151 S CA -0.427 57.765 58.200 -0.013 0.000 1.019 151 S CB 1.119 64.284 63.200 -0.059 0.000 1.226 151 S HN 0.741 nan 8.310 nan 0.000 0.502 152 S N -1.398 114.279 115.700 -0.037 0.000 2.615 152 S HA 0.376 4.846 4.470 -0.000 0.000 0.268 152 S C 0.486 175.054 174.600 -0.053 0.000 1.146 152 S CA -0.037 58.170 58.200 0.012 0.000 0.818 152 S CB 0.705 63.951 63.200 0.076 0.000 1.111 152 S HN 0.529 nan 8.310 nan 0.000 0.465 153 S N 0.792 116.463 115.700 -0.048 0.000 2.400 153 S HA -0.121 4.349 4.470 -0.000 0.000 0.232 153 S C 1.868 176.391 174.600 -0.129 0.000 1.025 153 S CA 1.682 59.828 58.200 -0.090 0.000 0.993 153 S CB -0.604 62.547 63.200 -0.083 0.000 0.808 153 S HN 1.126 nan 8.310 nan 0.000 0.478 154 V N -0.121 119.702 119.914 -0.150 0.000 3.510 154 V HA 0.256 4.376 4.120 -0.000 0.000 0.270 154 V C 1.821 177.923 176.094 0.013 0.000 1.201 154 V CA 1.207 63.448 62.300 -0.097 0.000 1.166 154 V CB -1.107 30.600 31.823 -0.193 0.000 0.825 154 V HN 0.386 nan 8.190 nan 0.000 0.484 155 G N 1.603 110.306 108.800 -0.161 0.000 2.712 155 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.212 155 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.212 155 G C 1.669 175.997 174.900 -0.952 0.000 1.142 155 G CA 0.573 45.444 45.100 -0.383 0.000 0.789 155 G HN 0.711 nan 8.290 nan 0.000 0.535 156 R N -1.730 118.408 120.500 -0.602 0.000 2.342 156 R HA 0.305 4.645 4.340 -0.000 0.000 0.204 156 R C 0.463 176.627 176.300 -0.226 0.000 0.882 156 R CA -0.115 55.640 56.100 -0.575 0.000 1.041 156 R CB 0.227 30.349 30.300 -0.297 0.000 1.188 156 R HN 0.169 nan 8.270 nan 0.000 0.598 157 Q N 1.191 120.988 119.800 -0.005 0.000 2.294 157 Q HA 0.396 4.736 4.340 -0.000 0.000 0.264 157 Q C -0.985 175.150 176.000 0.224 0.000 0.992 157 Q CA -0.377 55.525 55.803 0.165 0.000 0.747 157 Q CB 2.059 30.824 28.738 0.046 0.000 1.262 157 Q HN 0.380 nan 8.270 nan 0.000 0.452 158 G N 3.419 112.404 108.800 0.309 0.000 2.432 158 G HA2 0.407 4.367 3.960 -0.000 0.000 0.239 158 G HA3 0.407 4.367 3.960 -0.000 0.000 0.239 158 G C -0.594 174.356 174.900 0.082 0.000 1.291 158 G CA -0.318 44.879 45.100 0.162 0.000 0.863 158 G HN 0.581 nan 8.290 nan 0.000 0.560 159 R N 0.807 121.350 120.500 0.072 0.000 2.744 159 R HA 0.547 4.887 4.340 -0.000 0.000 0.279 159 R C 0.030 176.471 176.300 0.235 0.000 0.977 159 R CA -0.815 55.335 56.100 0.084 0.000 0.906 159 R CB 2.115 32.385 30.300 -0.050 0.000 1.197 159 R HN 0.710 nan 8.270 nan 0.000 0.463 160 A N 2.164 125.113 122.820 0.214 0.000 2.587 160 A HA -0.013 4.307 4.320 -0.000 0.000 0.235 160 A C 0.423 178.192 177.584 0.309 0.000 1.044 160 A CA 0.340 52.507 52.037 0.216 0.000 0.754 160 A CB -0.093 18.998 19.000 0.151 0.000 0.968 160 A HN 0.985 nan 8.150 nan 0.000 0.509 161 N N 0.080 118.902 118.700 0.203 0.000 2.936 161 N HA -0.198 4.542 4.740 -0.000 0.000 0.236 161 N C -0.117 175.401 175.510 0.014 0.000 0.930 161 N CA 2.064 55.167 53.050 0.088 0.000 0.966 161 N CB -1.407 37.078 38.487 -0.003 0.000 1.090 161 N HN 0.848 nan 8.380 nan 0.000 0.592 162 W N 1.859 123.190 121.300 0.051 0.000 3.316 162 W HA 0.459 5.119 4.660 -0.001 0.000 0.327 162 W C 1.998 178.581 176.519 0.105 0.000 1.232 162 W CA 0.401 57.786 57.345 0.068 0.000 1.805 162 W CB -0.333 29.193 29.460 0.111 0.000 1.090 162 W HN 0.272 nan 8.180 nan 0.000 0.654 163 G N 2.173 111.136 108.800 0.272 0.000 3.562 163 G HA2 -0.481 3.479 3.960 -0.000 0.000 0.296 163 G HA3 -0.481 3.479 3.960 -0.000 0.000 0.296 163 G C 1.660 176.628 174.900 0.113 0.000 0.884 163 G CA 2.584 47.861 45.100 0.294 0.000 0.739 163 G HN 0.380 nan 8.290 nan 0.000 1.278 164 A N -1.395 121.348 122.820 -0.127 0.000 1.933 164 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 164 A C 2.256 179.641 177.584 -0.332 0.000 1.175 164 A CA 2.311 53.872 52.037 -0.794 0.000 0.628 164 A CB -0.635 17.919 19.000 -0.743 0.000 0.814 164 A HN 0.933 nan 8.150 nan 0.000 0.444 165 Y N 0.569 120.781 120.300 -0.146 0.000 2.114 165 Y HA -0.125 4.425 4.550 -0.000 0.000 0.284 165 Y C 2.691 178.631 175.900 0.067 0.000 1.143 165 Y CA 1.556 59.651 58.100 -0.008 0.000 1.135 165 Y CB -0.553 37.971 38.460 0.107 0.000 0.980 165 Y HN 0.310 nan 8.280 nan 0.000 0.499 166 A N -0.700 122.270 122.820 0.249 0.000 1.902 166 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 166 A C 2.224 179.878 177.584 0.117 0.000 1.181 166 A CA 2.382 54.535 52.037 0.193 0.000 0.623 166 A CB -1.403 17.763 19.000 0.277 0.000 0.818 166 A HN 0.524 nan 8.150 nan 0.000 0.443 167 T N 0.501 115.049 114.554 -0.011 0.000 2.720 167 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 167 T C 2.322 176.982 174.700 -0.068 0.000 1.037 167 T CA 2.052 64.110 62.100 -0.071 0.000 1.144 167 T CB -0.440 68.335 68.868 -0.154 0.000 0.864 167 T HN 0.812 nan 8.240 nan 0.000 0.444 168 S N 1.162 116.760 115.700 -0.169 0.000 2.402 168 S HA -0.027 4.443 4.470 -0.000 0.000 0.229 168 S C 1.942 176.458 174.600 -0.139 0.000 1.021 168 S CA 0.554 58.653 58.200 -0.168 0.000 0.974 168 S CB -0.164 62.908 63.200 -0.213 0.000 0.800 168 S HN 0.219 nan 8.310 nan 0.000 0.484 169 K N 0.542 120.844 120.400 -0.162 0.000 2.167 169 K HA 0.209 4.529 4.320 -0.000 0.000 0.203 169 K C 1.596 178.143 176.600 -0.088 0.000 1.052 169 K CA 0.579 56.762 56.287 -0.172 0.000 0.956 169 K CB -0.762 31.569 32.500 -0.282 0.000 0.735 169 K HN 0.446 nan 8.250 nan 0.000 0.451 170 F N 1.779 121.647 119.950 -0.136 0.000 2.095 170 F HA -0.207 4.320 4.527 0.000 0.000 0.298 170 F C 2.464 178.197 175.800 -0.112 0.000 1.104 170 F CA 1.502 59.441 58.000 -0.102 0.000 1.232 170 F CB -0.711 38.247 39.000 -0.070 0.000 0.987 170 F HN 0.020 nan 8.300 nan 0.000 0.475 171 A N -0.635 122.231 122.820 0.077 0.000 1.908 171 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 171 A C 2.234 179.751 177.584 -0.111 0.000 1.181 171 A CA 2.427 54.450 52.037 -0.023 0.000 0.627 171 A CB -1.385 17.588 19.000 -0.045 0.000 0.818 171 A HN 0.377 nan 8.150 nan 0.000 0.445 172 T N 0.070 114.542 114.554 -0.137 0.000 2.684 172 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 172 T C 1.762 176.298 174.700 -0.273 0.000 1.036 172 T CA 1.728 63.695 62.100 -0.221 0.000 1.148 172 T CB -0.332 68.452 68.868 -0.140 0.000 0.863 172 T HN 0.665 nan 8.240 nan 0.000 0.436 173 E N 0.623 120.705 120.200 -0.196 0.000 2.110 173 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 173 E C 1.562 178.059 176.600 -0.171 0.000 0.988 173 E CA 0.499 56.786 56.400 -0.187 0.000 0.804 173 E CB -0.310 29.264 29.700 -0.211 0.000 0.745 173 E HN 0.494 nan 8.360 nan 0.000 0.458 178 V N 1.988 121.887 119.914 -0.024 0.000 2.261 178 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 178 V C 2.179 178.303 176.094 0.051 0.000 1.047 178 V CA 2.187 64.484 62.300 -0.004 0.000 1.015 178 V CB -0.521 31.288 31.823 -0.024 0.000 0.642 178 V HN 0.254 nan 8.190 nan 0.000 0.446 179 L N 0.032 121.316 121.223 0.102 0.000 2.042 179 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 179 L C 2.728 179.764 176.870 0.277 0.000 1.076 179 L CA 1.676 56.664 54.840 0.246 0.000 0.749 179 L CB -0.817 41.424 42.059 0.302 0.000 0.893 179 L HN 0.361 nan 8.230 nan 0.000 0.432 180 A N -0.263 122.662 122.820 0.176 0.000 1.908 180 A HA -0.305 4.015 4.320 -0.000 0.000 0.218 180 A C 2.011 179.663 177.584 0.112 0.000 1.181 180 A CA 2.259 54.385 52.037 0.149 0.000 0.627 180 A CB -0.665 18.390 19.000 0.092 0.000 0.818 180 A HN 0.440 nan 8.150 nan 0.000 0.445 181 D N -0.536 119.902 120.400 0.062 0.000 2.117 181 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 181 D C 1.937 178.228 176.300 -0.014 0.000 0.982 181 D CA 1.509 55.520 54.000 0.020 0.000 0.828 181 D CB -0.251 40.549 40.800 -0.001 0.000 0.967 181 D HN 0.612 nan 8.370 nan 0.000 0.464 182 E N -1.265 118.909 120.200 -0.044 0.000 2.118 182 E HA -0.191 4.159 4.350 -0.000 0.000 0.195 182 E C 1.085 177.446 176.600 -0.398 0.000 0.992 182 E CA 0.832 57.094 56.400 -0.231 0.000 0.804 182 E CB -0.099 29.418 29.700 -0.306 0.000 0.741 182 E HN 0.495 nan 8.360 nan 0.000 0.458 183 Y N 0.063 120.379 120.300 0.028 0.000 2.485 183 Y HA 0.055 4.605 4.550 -0.000 0.000 0.260 183 Y C 1.970 177.879 175.900 0.016 0.000 1.173 183 Y CA -0.227 57.887 58.100 0.023 0.000 1.252 183 Y CB 0.196 38.674 38.460 0.030 0.000 1.123 183 Y HN -0.036 nan 8.280 nan 0.000 0.524 184 Q N 1.644 121.500 119.800 0.093 0.000 2.065 184 Q HA -0.259 4.081 4.340 -0.000 0.000 0.213 184 Q C 0.977 177.010 176.000 0.054 0.000 1.012 184 Q CA 2.476 58.317 55.803 0.063 0.000 0.876 184 Q CB -0.240 28.514 28.738 0.027 0.000 0.954 184 Q HN 0.288 nan 8.270 nan 0.000 0.413 185 N N -0.208 118.515 118.700 0.038 0.000 2.268 185 N HA 0.120 4.860 4.740 -0.000 0.000 0.204 185 N C -0.309 175.227 175.510 0.043 0.000 1.124 185 N CA 0.114 53.182 53.050 0.031 0.000 0.838 185 N CB 0.428 38.923 38.487 0.014 0.000 0.994 185 N HN 0.207 nan 8.380 nan 0.000 0.489 186 R N -0.075 120.471 120.500 0.078 0.000 2.606 186 R HA 0.240 4.580 4.340 -0.000 0.000 0.249 186 R C 1.537 177.889 176.300 0.087 0.000 1.127 186 R CA -0.276 55.886 56.100 0.104 0.000 1.133 186 R CB 0.429 30.845 30.300 0.192 0.000 1.243 186 R HN 0.041 nan 8.270 nan 0.000 0.558 187 S N -0.041 115.702 115.700 0.071 0.000 2.474 187 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 187 S C 0.744 175.341 174.600 -0.005 0.000 0.997 187 S CA 0.388 58.601 58.200 0.022 0.000 0.949 187 S CB -0.094 63.110 63.200 0.007 0.000 0.766 187 S HN 0.322 nan 8.310 nan 0.000 0.517 188 L N 3.594 124.819 121.223 0.002 0.000 2.292 188 L HA 0.476 4.816 4.340 -0.000 0.000 0.284 188 L C 0.014 176.873 176.870 -0.018 0.000 1.065 188 L CA -0.809 53.986 54.840 -0.075 0.000 0.806 188 L CB 1.147 43.044 42.059 -0.270 0.000 1.175 188 L HN 0.342 nan 8.230 nan 0.000 0.431 189 R N 4.131 124.604 120.500 -0.044 0.000 2.604 189 R HA 0.848 5.188 4.340 -0.000 0.000 0.287 189 R C -1.707 174.593 176.300 0.000 0.000 0.970 189 R CA -0.910 55.186 56.100 -0.007 0.000 0.946 189 R CB 1.491 31.770 30.300 -0.035 0.000 1.127 189 R HN 0.395 nan 8.270 nan 0.000 0.473 190 V N 2.365 122.318 119.914 0.066 0.000 2.623 190 V HA 0.478 4.598 4.120 -0.000 0.000 0.304 190 V C -0.837 175.351 176.094 0.156 0.000 1.054 190 V CA -0.896 61.476 62.300 0.120 0.000 0.882 190 V CB 1.683 33.621 31.823 0.191 0.000 1.002 190 V HN 0.910 nan 8.190 nan 0.000 0.424 191 N N 1.510 120.322 118.700 0.188 0.000 2.853 191 N HA 0.622 5.362 4.740 -0.000 0.000 0.258 191 N C -1.594 174.061 175.510 0.240 0.000 1.444 191 N CA -0.380 52.795 53.050 0.207 0.000 0.837 191 N CB 2.301 40.967 38.487 0.297 0.000 1.489 191 N HN 0.565 nan 8.380 nan 0.000 0.529 192 C N 0.754 120.168 119.300 0.190 0.000 2.529 192 C HA 0.672 5.132 4.460 -0.000 0.000 0.329 192 C C -0.031 175.048 174.990 0.149 0.000 1.194 192 C CA -0.481 58.638 59.018 0.169 0.000 1.779 192 C CB 0.945 28.736 27.740 0.084 0.000 2.322 192 C HN 0.522 nan 8.230 nan 0.000 0.500 193 I N 2.815 123.437 120.570 0.087 0.000 2.465 193 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 193 I C -0.615 175.532 176.117 0.049 0.000 1.014 193 I CA -0.135 61.181 61.300 0.028 0.000 1.093 193 I CB 1.492 39.366 38.000 -0.211 0.000 1.267 193 I HN 0.603 nan 8.210 nan 0.000 0.431 194 N N 8.529 127.261 118.700 0.054 0.000 2.501 194 N HA 0.353 5.093 4.740 -0.000 0.000 0.245 194 N C -2.114 173.451 175.510 0.092 0.000 0.974 194 N CA -2.365 50.719 53.050 0.056 0.000 0.941 194 N CB 1.522 40.019 38.487 0.016 0.000 1.122 194 N HN 0.168 nan 8.380 nan 0.000 0.507 195 P HA 0.115 nan 4.420 nan 0.000 0.221 195 P C 0.319 177.696 177.300 0.129 0.000 1.150 195 P CA 0.766 63.979 63.100 0.188 0.000 0.800 195 P CB -0.112 31.725 31.700 0.228 0.000 0.787 196 G N -0.969 107.892 108.800 0.101 0.000 2.829 196 G HA2 0.031 3.990 3.960 -0.000 0.000 0.628 196 G HA3 0.031 3.990 3.960 -0.000 0.000 0.628 196 G C 0.209 175.167 174.900 0.096 0.000 1.412 196 G CA -0.776 44.370 45.100 0.076 0.000 0.864 196 G HN 0.392 nan 8.290 nan 0.000 0.544 197 G N 0.212 109.063 108.800 0.086 0.000 2.248 197 G HA2 0.559 4.519 3.960 -0.000 0.000 0.260 197 G HA3 0.559 4.519 3.960 -0.000 0.000 0.260 197 G C 0.257 175.207 174.900 0.082 0.000 1.214 197 G CA 1.317 46.480 45.100 0.105 0.000 0.979 197 G HN 1.188 nan 8.290 nan 0.000 0.454 198 T N 2.113 116.723 114.554 0.093 0.000 2.900 198 T HA 0.334 4.684 4.350 -0.000 0.000 0.295 198 T C 0.320 175.053 174.700 0.055 0.000 1.044 198 T CA -0.815 61.323 62.100 0.063 0.000 0.995 198 T CB 1.808 70.713 68.868 0.061 0.000 1.072 198 T HN 0.544 nan 8.240 nan 0.000 0.473 199 R N 2.851 123.370 120.500 0.031 0.000 2.606 199 R HA 0.282 4.622 4.340 -0.000 0.000 0.276 199 R C -0.006 176.302 176.300 0.013 0.000 1.416 199 R CA 0.188 56.302 56.100 0.023 0.000 1.064 199 R CB -0.719 29.587 30.300 0.010 0.000 1.117 199 R HN 0.844 nan 8.270 nan 0.000 0.543 200 T N -0.852 113.717 114.554 0.025 0.000 2.841 200 T HA 0.369 4.719 4.350 -0.000 0.000 0.296 200 T C 0.163 174.872 174.700 0.015 0.000 1.166 200 T CA -0.752 61.356 62.100 0.013 0.000 1.007 200 T CB 1.440 70.319 68.868 0.019 0.000 1.253 200 T HN 0.355 nan 8.240 nan 0.000 0.511 204 A N 0.478 123.336 122.820 0.063 0.000 1.933 204 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 204 A C 1.846 179.434 177.584 0.008 0.000 1.175 204 A CA 2.085 54.154 52.037 0.053 0.000 0.628 204 A CB -0.636 18.381 19.000 0.028 0.000 0.814 204 A HN 0.350 nan 8.150 nan 0.000 0.444 205 S N -0.338 115.335 115.700 -0.045 0.000 2.387 205 S HA 0.070 4.540 4.470 -0.000 0.000 0.226 205 S C 2.267 176.748 174.600 -0.197 0.000 1.026 205 S CA 0.949 59.087 58.200 -0.104 0.000 0.972 205 S CB -0.327 62.803 63.200 -0.117 0.000 0.814 205 S HN 0.777 nan 8.310 nan 0.000 0.477 206 A N 0.547 123.212 122.820 -0.260 0.000 1.898 206 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 206 A C 0.467 177.685 177.584 -0.611 0.000 1.181 206 A CA 0.951 52.650 52.037 -0.565 0.000 0.620 206 A CB -0.251 18.387 19.000 -0.604 0.000 0.819 206 A HN 0.429 nan 8.150 nan 0.000 0.442 207 F N -0.420 119.505 119.950 -0.041 0.000 2.550 207 F HA 0.344 4.871 4.527 0.000 0.000 0.348 207 F C -1.825 173.970 175.800 -0.008 0.000 1.219 207 F CA -2.297 55.707 58.000 0.006 0.000 1.203 207 F CB 1.463 40.505 39.000 0.070 0.000 1.436 207 F HN 0.067 nan 8.300 nan 0.000 0.541 208 P HA -0.129 nan 4.420 nan 0.000 0.222 208 P C 1.417 178.759 177.300 0.071 0.000 1.147 208 P CA 1.387 64.521 63.100 0.057 0.000 0.790 208 P CB -0.088 31.618 31.700 0.009 0.000 0.780 209 T N -4.407 110.207 114.554 0.100 0.000 3.081 209 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 209 T C 0.746 175.483 174.700 0.061 0.000 1.100 209 T CA -0.265 61.877 62.100 0.070 0.000 1.038 209 T CB -0.445 68.464 68.868 0.067 0.000 0.962 209 T HN 0.111 nan 8.240 nan 0.000 0.516 210 E N 1.948 122.200 120.200 0.088 0.000 2.392 210 E HA 0.043 4.393 4.350 -0.000 0.000 0.264 210 E C -0.733 175.884 176.600 0.027 0.000 1.024 210 E CA -0.428 55.993 56.400 0.036 0.000 0.903 210 E CB 0.396 30.125 29.700 0.048 0.000 0.963 210 E HN 0.184 nan 8.360 nan 0.000 0.432 211 D N 5.213 125.615 120.400 0.004 0.000 2.339 211 D HA 0.120 4.760 4.640 -0.000 0.000 0.241 211 D C -1.898 174.406 176.300 0.007 0.000 1.183 211 D CA -2.381 51.623 54.000 0.005 0.000 0.859 211 D CB 1.407 42.206 40.800 -0.003 0.000 1.067 211 D HN 0.234 nan 8.370 nan 0.000 0.484 212 P HA -0.108 nan 4.420 nan 0.000 0.222 212 P C 1.094 178.400 177.300 0.009 0.000 1.147 212 P CA 0.700 63.811 63.100 0.018 0.000 0.790 212 P CB 0.309 32.021 31.700 0.021 0.000 0.780 213 Q N -0.366 119.436 119.800 0.004 0.000 2.437 213 Q HA -0.073 4.267 4.340 -0.000 0.000 0.210 213 Q C 1.530 177.529 176.000 -0.002 0.000 0.972 213 Q CA 0.964 56.767 55.803 0.001 0.000 0.903 213 Q CB -0.306 28.432 28.738 -0.000 0.000 0.967 213 Q HN 0.334 nan 8.270 nan 0.000 0.486 214 K N 0.127 120.524 120.400 -0.004 0.000 2.459 214 K HA 0.141 4.461 4.320 -0.000 0.000 0.193 214 K C 0.814 177.409 176.600 -0.008 0.000 1.030 214 K CA 0.161 56.442 56.287 -0.010 0.000 1.026 214 K CB 0.289 32.777 32.500 -0.020 0.000 0.809 214 K HN 0.208 nan 8.250 nan 0.000 0.504 215 L N 1.306 122.529 121.223 -0.000 0.000 2.375 215 L HA 0.240 4.580 4.340 -0.000 0.000 0.268 215 L C 0.624 177.500 176.870 0.009 0.000 1.058 215 L CA -0.989 53.855 54.840 0.007 0.000 0.803 215 L CB 0.729 42.800 42.059 0.019 0.000 1.212 215 L HN -0.228 nan 8.230 nan 0.000 0.451 216 K N 0.864 121.271 120.400 0.013 0.000 2.258 216 K HA 0.251 4.571 4.320 -0.000 0.000 0.264 216 K C 0.078 176.684 176.600 0.010 0.000 1.007 216 K CA -0.208 56.087 56.287 0.012 0.000 0.941 216 K CB 1.004 33.515 32.500 0.019 0.000 0.966 216 K HN 0.754 nan 8.250 nan 0.000 0.480 217 T N -1.639 112.916 114.554 0.001 0.000 2.881 217 T HA 0.261 4.611 4.350 -0.000 0.000 0.278 217 T C -1.819 172.866 174.700 -0.025 0.000 0.982 217 T CA -1.824 60.269 62.100 -0.011 0.000 0.989 217 T CB 1.147 70.004 68.868 -0.017 0.000 1.058 217 T HN 0.130 nan 8.240 nan 0.000 0.529 218 P HA -0.051 nan 4.420 nan 0.000 0.216 218 P C 1.678 178.912 177.300 -0.109 0.000 1.150 218 P CA 1.553 64.593 63.100 -0.100 0.000 0.837 218 P CB -0.335 31.290 31.700 -0.126 0.000 0.786 219 A N 0.024 122.799 122.820 -0.076 0.000 1.908 219 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 219 A C 1.976 179.545 177.584 -0.024 0.000 1.181 219 A CA 2.107 54.112 52.037 -0.053 0.000 0.627 219 A CB -1.442 17.541 19.000 -0.029 0.000 0.818 219 A HN 0.111 nan 8.150 nan 0.000 0.445 220 D N 0.017 120.410 120.400 -0.011 0.000 2.178 220 D HA -0.042 4.598 4.640 -0.000 0.000 0.201 220 D C 1.308 177.624 176.300 0.027 0.000 0.980 220 D CA 1.277 55.283 54.000 0.010 0.000 0.842 220 D CB -0.364 40.443 40.800 0.011 0.000 0.948 220 D HN 0.752 nan 8.370 nan 0.000 0.472 224 L N -0.500 120.819 121.223 0.160 0.000 2.083 224 L HA -0.033 4.307 4.340 -0.000 0.000 0.209 224 L C 2.178 179.114 176.870 0.110 0.000 1.083 224 L CA 1.940 56.817 54.840 0.062 0.000 0.752 224 L CB -0.886 41.158 42.059 -0.025 0.000 0.899 224 L HN 0.144 nan 8.230 nan 0.000 0.433 225 Y N -0.730 119.639 120.300 0.115 0.000 2.165 225 Y HA -0.252 4.298 4.550 -0.000 0.000 0.286 225 Y C 2.392 178.462 175.900 0.284 0.000 1.155 225 Y CA 1.841 60.042 58.100 0.169 0.000 1.164 225 Y CB -0.339 38.157 38.460 0.059 0.000 0.978 225 Y HN 0.150 nan 8.280 nan 0.000 0.513 226 L N -2.162 119.287 121.223 0.378 0.000 2.027 226 L HA -0.228 4.112 4.340 -0.000 0.000 0.206 226 L C 2.274 179.285 176.870 0.235 0.000 1.074 226 L CA 1.363 56.375 54.840 0.286 0.000 0.745 226 L CB -0.671 41.442 42.059 0.091 0.000 0.898 226 L HN 0.408 nan 8.230 nan 0.000 0.433 227 W N 0.993 122.304 121.300 0.017 0.000 2.338 227 W HA -0.152 4.508 4.660 -0.000 0.000 0.304 227 W C 1.266 177.634 176.519 -0.252 0.000 1.212 227 W CA 1.001 58.168 57.345 -0.297 0.000 1.264 227 W CB -0.221 28.801 29.460 -0.731 0.000 1.142 227 W HN -0.122 nan 8.180 nan 0.000 0.512 231 D N -0.011 120.315 120.400 -0.124 0.000 2.310 231 D HA -0.010 4.630 4.640 -0.000 0.000 0.212 231 D C 1.591 177.791 176.300 -0.166 0.000 0.965 231 D CA 0.783 54.706 54.000 -0.129 0.000 0.879 231 D CB 0.217 40.981 40.800 -0.059 0.000 0.921 231 D HN 0.386 nan 8.370 nan 0.000 0.510 232 D N -0.147 120.145 120.400 -0.180 0.000 2.263 232 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 232 D C 1.537 177.588 176.300 -0.416 0.000 0.971 232 D CA 0.795 54.699 54.000 -0.159 0.000 0.867 232 D CB -0.054 40.783 40.800 0.061 0.000 0.929 232 D HN 0.257 nan 8.370 nan 0.000 0.492 233 S N -0.552 114.644 115.700 -0.841 0.000 2.572 233 S HA 0.179 4.649 4.470 -0.000 0.000 0.228 233 S C 1.478 175.783 174.600 -0.491 0.000 0.963 233 S CA -0.550 57.023 58.200 -1.046 0.000 0.939 233 S CB 0.363 62.500 63.200 -1.773 0.000 0.804 233 S HN 0.054 nan 8.310 nan 0.000 0.480 234 R N 1.681 121.998 120.500 -0.306 0.000 2.139 234 R HA 0.031 4.371 4.340 -0.000 0.000 0.243 234 R C 1.775 178.011 176.300 -0.106 0.000 1.145 234 R CA 1.322 57.316 56.100 -0.177 0.000 0.976 234 R CB -0.215 30.012 30.300 -0.121 0.000 0.866 234 R HN 0.463 nan 8.270 nan 0.000 0.449 235 R N 0.378 120.832 120.500 -0.078 0.000 2.310 235 R HA 0.088 4.427 4.340 -0.000 0.000 0.202 235 R C -0.146 176.163 176.300 0.015 0.000 0.933 235 R CA 0.305 56.395 56.100 -0.017 0.000 1.054 235 R CB 0.332 30.637 30.300 0.009 0.000 0.985 235 R HN -0.087 nan 8.270 nan 0.000 0.489 236 K N 1.334 121.733 120.400 -0.001 0.000 2.265 236 K HA 0.284 4.604 4.320 -0.000 0.000 0.267 236 K C -0.373 176.283 176.600 0.094 0.000 0.994 236 K CA -0.093 56.254 56.287 0.099 0.000 0.860 236 K CB 2.222 34.844 32.500 0.204 0.000 1.099 236 K HN -0.178 nan 8.250 nan 0.000 0.448 237 T N 0.175 114.793 114.554 0.107 0.000 2.868 237 T HA 0.638 4.988 4.350 -0.000 0.000 0.306 237 T C -0.536 174.206 174.700 0.071 0.000 1.224 237 T CA 0.519 62.675 62.100 0.092 0.000 1.012 237 T CB 1.234 70.143 68.868 0.070 0.000 1.221 237 T HN 0.853 nan 8.240 nan 0.000 0.499 241 F N 2.007 121.948 119.950 -0.015 0.000 2.436 241 F HA 0.488 5.015 4.527 0.000 0.000 0.340 241 F C 0.538 176.311 175.800 -0.044 0.000 1.113 241 F CA -0.858 57.125 58.000 -0.029 0.000 1.022 241 F CB 1.129 40.125 39.000 -0.007 0.000 1.128 241 F HN 0.359 nan 8.300 nan 0.000 0.466 242 D N 2.095 122.568 120.400 0.122 0.000 2.249 242 D HA 0.317 4.957 4.640 -0.000 0.000 0.246 242 D C 0.765 177.103 176.300 0.063 0.000 1.114 242 D CA 0.016 54.054 54.000 0.063 0.000 0.854 242 D CB 1.920 42.733 40.800 0.022 0.000 1.132 242 D HN 0.639 nan 8.370 nan 0.000 0.461 243 A N 3.186 126.047 122.820 0.069 0.000 2.066 243 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 243 A C 0.847 178.463 177.584 0.053 0.000 1.157 243 A CA 1.048 53.130 52.037 0.075 0.000 0.670 243 A CB 0.053 19.143 19.000 0.151 0.000 0.804 243 A HN 0.571 nan 8.150 nan 0.000 0.453 244 Q N -0.798 119.027 119.800 0.043 0.000 3.075 244 Q HA 0.174 4.514 4.340 -0.000 0.000 0.318 244 Q C -2.083 173.924 176.000 0.011 0.000 0.907 244 Q CA -1.811 54.008 55.803 0.026 0.000 0.882 244 Q CB 1.222 29.979 28.738 0.031 0.000 1.386 244 Q HN 0.290 nan 8.270 nan 0.000 0.408 245 P HA -0.192 nan 4.420 nan 0.000 0.216 245 P C 1.124 178.418 177.300 -0.010 0.000 1.153 245 P CA 1.476 64.573 63.100 -0.005 0.000 0.858 245 P CB 0.170 31.863 31.700 -0.011 0.000 0.789 246 G N -1.105 107.690 108.800 -0.008 0.000 3.088 246 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.212 246 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.212 246 G C 0.659 175.553 174.900 -0.010 0.000 1.173 246 G CA -0.376 44.718 45.100 -0.010 0.000 0.779 246 G HN 0.217 nan 8.290 nan 0.000 0.540 247 R N 0.739 121.235 120.500 -0.008 0.000 2.389 247 R HA 0.261 4.601 4.340 -0.000 0.000 0.295 247 R C -0.127 176.163 176.300 -0.016 0.000 1.075 247 R CA -0.612 55.482 56.100 -0.010 0.000 1.005 247 R CB 0.417 30.715 30.300 -0.003 0.000 0.987 247 R HN -0.103 nan 8.270 nan 0.000 0.452 248 K N 6.060 126.447 120.400 -0.022 0.000 2.412 248 K HA 0.137 4.457 4.320 -0.000 0.000 0.284 248 K C -2.273 174.307 176.600 -0.034 0.000 1.046 248 K CA -1.346 54.925 56.287 -0.026 0.000 0.999 248 K CB 0.686 33.168 32.500 -0.029 0.000 0.941 248 K HN 0.335 nan 8.250 nan 0.000 0.474 249 P HA 0.227 nan 4.420 nan 0.000 0.269 249 P C -0.089 177.185 177.300 -0.042 0.000 1.215 249 P CA 0.185 63.264 63.100 -0.036 0.000 0.780 249 P CB 0.752 32.428 31.700 -0.039 0.000 0.898 250 G N 1.008 109.783 108.800 -0.040 0.000 2.582 250 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.222 250 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.222 250 G C -0.614 174.078 174.900 -0.346 0.000 1.311 250 G CA -0.611 44.446 45.100 -0.072 0.000 0.915 250 G HN 0.702 nan 8.290 nan 0.000 0.528 251 I N 1.557 121.765 120.570 -0.604 0.000 2.710 251 I HA 0.449 4.619 4.170 -0.000 0.000 0.286 251 I C 1.387 177.306 176.117 -0.331 0.000 1.181 251 I CA 0.145 60.991 61.300 -0.757 0.000 1.430 251 I CB 0.573 38.197 38.000 -0.627 0.000 1.367 251 I HN 1.291 nan 8.210 nan 0.000 0.577 252 A N 7.954 130.616 122.820 -0.263 0.000 2.520 252 A HA 0.181 4.501 4.320 -0.000 0.000 0.245 252 A C 0.063 177.585 177.584 -0.102 0.000 1.072 252 A CA -0.305 51.651 52.037 -0.134 0.000 0.761 252 A CB 0.250 19.195 19.000 -0.090 0.000 1.004 252 A HN 0.768 nan 8.150 nan 0.000 0.499 253 Q N 0.000 119.758 119.800 -0.070 0.000 2.315 253 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 253 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 253 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 253 Q HN 0.000 nan 8.270 nan 0.000 0.481