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 3knw_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEAKRQHILD SGFHLVLRKG FVGVGLQEIL KTSGVPKGSF YHYFESKEAF DATA SEQUENCE GCELLKHYIS DYQIRLNQLW TTETSARDKL XNYLQCWVKD XXXXXXXXES DATA SEQUENCE CLIVKXAAEV ADLSEDXRLI XNDGVKRLIA RXADLIRIGQ QEGSIQTSVV DATA SEQUENCE PDVLAQVIYQ XYLGAALLSK LYKHKAPLFQ ALESTKXXLD 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.716 174.600 0.194 0.000 1.055 9 S CA 0.000 58.309 58.200 0.181 0.000 1.107 9 S CB 0.000 63.264 63.200 0.106 0.000 0.593 10 E N 2.221 122.487 120.200 0.110 0.000 2.106 10 E HA 0.215 4.565 4.350 0.001 0.000 0.192 10 E C 1.729 178.357 176.600 0.048 0.000 0.984 10 E CA 1.905 58.354 56.400 0.083 0.000 0.806 10 E CB -0.409 29.321 29.700 0.050 0.000 0.750 10 E HN 0.510 nan 8.360 nan 0.000 0.458 11 A N 0.717 123.563 122.820 0.043 0.000 1.968 11 A HA -0.139 4.182 4.320 0.001 0.000 0.217 11 A C 2.136 179.738 177.584 0.031 0.000 1.169 11 A CA 1.545 53.603 52.037 0.036 0.000 0.638 11 A CB -0.460 18.561 19.000 0.034 0.000 0.812 11 A HN 0.209 nan 8.150 nan 0.000 0.446 12 K N -0.266 120.133 120.400 -0.002 0.000 2.001 12 K HA -0.170 4.151 4.320 0.001 0.000 0.208 12 K C 2.329 178.809 176.600 -0.198 0.000 1.048 12 K CA 1.406 57.643 56.287 -0.084 0.000 0.932 12 K CB -0.261 32.161 32.500 -0.130 0.000 0.715 12 K HN 0.405 nan 8.250 nan 0.000 0.437 13 R N 0.335 120.650 120.500 -0.308 0.000 2.113 13 R HA -0.204 4.136 4.340 0.001 0.000 0.244 13 R C 2.307 178.599 176.300 -0.012 0.000 1.142 13 R CA 2.005 57.960 56.100 -0.241 0.000 0.953 13 R CB -0.052 30.257 30.300 0.015 0.000 0.860 13 R HN 0.301 nan 8.270 nan 0.000 0.438 14 Q N -0.862 118.926 119.800 -0.020 0.000 2.119 14 Q HA -0.192 4.149 4.340 0.001 0.000 0.201 14 Q C 1.958 177.976 176.000 0.031 0.000 0.972 14 Q CA 1.767 57.539 55.803 -0.052 0.000 0.847 14 Q CB -0.568 28.150 28.738 -0.033 0.000 0.903 14 Q HN 0.595 nan 8.270 nan 0.000 0.433 15 H N 0.828 119.899 119.070 0.001 0.000 2.319 15 H HA -0.068 4.488 4.556 0.001 0.000 0.299 15 H C 1.976 177.359 175.328 0.091 0.000 1.092 15 H CA 1.856 57.930 56.048 0.043 0.000 1.302 15 H CB -0.194 29.579 29.762 0.017 0.000 1.373 15 H HN 0.144 nan 8.280 nan 0.000 0.497 16 I N -0.211 120.418 120.570 0.098 0.000 2.179 16 I HA -0.282 3.888 4.170 0.001 0.000 0.242 16 I C 2.335 178.599 176.117 0.245 0.000 1.088 16 I CA 1.203 62.597 61.300 0.156 0.000 1.357 16 I CB -0.322 37.829 38.000 0.251 0.000 1.051 16 I HN 0.255 nan 8.210 nan 0.000 0.409 17 L N 0.297 121.666 121.223 0.244 0.000 2.012 17 L HA -0.261 4.080 4.340 0.001 0.000 0.210 17 L C 2.224 179.178 176.870 0.140 0.000 1.073 17 L CA 1.409 56.354 54.840 0.175 0.000 0.748 17 L CB -0.703 41.358 42.059 0.003 0.000 0.891 17 L HN 0.272 nan 8.230 nan 0.000 0.431 18 D N -0.642 119.803 120.400 0.075 0.000 2.117 18 D HA -0.133 4.508 4.640 0.001 0.000 0.198 18 D C 2.388 178.768 176.300 0.134 0.000 0.982 18 D CA 1.294 55.347 54.000 0.089 0.000 0.828 18 D CB -0.134 40.709 40.800 0.071 0.000 0.967 18 D HN 0.160 nan 8.370 nan 0.000 0.464 19 S N 0.420 116.122 115.700 0.002 0.000 2.359 19 S HA -0.174 4.296 4.470 0.001 0.000 0.222 19 S C 2.166 176.863 174.600 0.162 0.000 1.038 19 S CA 1.559 59.788 58.200 0.048 0.000 1.051 19 S CB -0.858 62.301 63.200 -0.069 0.000 0.944 19 S HN 0.441 nan 8.310 nan 0.000 0.433 20 G N 0.647 109.597 108.800 0.250 0.000 2.440 20 G HA2 -0.245 3.715 3.960 0.001 0.000 0.218 20 G HA3 -0.245 3.715 3.960 0.001 0.000 0.218 20 G C 1.257 176.263 174.900 0.177 0.000 1.154 20 G CA 0.951 46.255 45.100 0.339 0.000 0.767 20 G HN 0.480 nan 8.290 nan 0.000 0.552 21 F N 1.344 121.286 119.950 -0.013 0.000 2.102 21 F HA -0.085 4.442 4.527 0.001 0.000 0.298 21 F C 2.717 178.439 175.800 -0.130 0.000 1.105 21 F CA 1.814 59.740 58.000 -0.123 0.000 1.239 21 F CB -0.422 38.465 39.000 -0.188 0.000 0.991 21 F HN 0.203 nan 8.300 nan 0.000 0.474 22 H N -0.234 118.769 119.070 -0.111 0.000 2.319 22 H HA -0.168 4.388 4.556 0.001 0.000 0.299 22 H C 2.340 177.554 175.328 -0.190 0.000 1.092 22 H CA 1.834 57.769 56.048 -0.189 0.000 1.302 22 H CB -0.872 28.872 29.762 -0.030 0.000 1.373 22 H HN 0.308 nan 8.280 nan 0.000 0.497 23 L N 0.699 121.938 121.223 0.026 0.000 2.013 23 L HA -0.154 4.186 4.340 0.001 0.000 0.212 23 L C 2.513 179.343 176.870 -0.067 0.000 1.073 23 L CA 1.204 56.041 54.840 -0.005 0.000 0.753 23 L CB -0.746 41.330 42.059 0.029 0.000 0.890 23 L HN -0.004 nan 8.230 nan 0.000 0.432 24 V N -0.816 119.031 119.914 -0.111 0.000 2.515 24 V HA -0.245 3.875 4.120 0.001 0.000 0.250 24 V C 2.483 178.447 176.094 -0.216 0.000 1.058 24 V CA 1.415 63.643 62.300 -0.119 0.000 1.064 24 V CB -0.476 31.302 31.823 -0.074 0.000 0.675 24 V HN 0.390 nan 8.190 nan 0.000 0.461 25 L N -0.518 120.482 121.223 -0.371 0.000 2.083 25 L HA -0.187 4.153 4.340 0.001 0.000 0.209 25 L C 2.674 179.447 176.870 -0.162 0.000 1.083 25 L CA 1.752 56.402 54.840 -0.316 0.000 0.752 25 L CB -0.493 41.336 42.059 -0.383 0.000 0.899 25 L HN 0.200 nan 8.230 nan 0.000 0.433 26 R N -0.248 120.180 120.500 -0.121 0.000 2.062 26 R HA -0.012 4.328 4.340 0.001 0.000 0.226 26 R C 1.689 177.954 176.300 -0.059 0.000 1.125 26 R CA 1.149 57.206 56.100 -0.071 0.000 0.966 26 R CB 0.041 30.311 30.300 -0.051 0.000 0.861 26 R HN 0.199 nan 8.270 nan 0.000 0.433 27 K N -1.046 119.320 120.400 -0.058 0.000 2.477 27 K HA 0.277 4.598 4.320 0.001 0.000 0.208 27 K C 0.070 176.652 176.600 -0.030 0.000 1.117 27 K CA 0.333 56.595 56.287 -0.042 0.000 1.039 27 K CB 1.916 34.391 32.500 -0.041 0.000 0.937 27 K HN 0.302 nan 8.250 nan 0.000 0.570 28 G N 1.400 110.184 108.800 -0.026 0.000 2.725 28 G HA2 -0.335 3.626 3.960 0.001 0.000 0.220 28 G HA3 -0.335 3.626 3.960 0.001 0.000 0.220 28 G C -0.180 174.768 174.900 0.079 0.000 1.357 28 G CA -0.032 45.080 45.100 0.020 0.000 0.866 28 G HN 0.139 nan 8.290 nan 0.000 0.548 29 F N 0.238 120.163 119.950 -0.042 0.000 2.479 29 F HA 0.279 4.806 4.527 0.000 0.000 0.280 29 F C 2.768 178.565 175.800 -0.005 0.000 0.982 29 F CA 2.310 60.297 58.000 -0.022 0.000 1.276 29 F CB -0.458 38.526 39.000 -0.027 0.000 1.137 29 F HN 0.807 nan 8.300 nan 0.000 0.660 30 V N -0.535 119.397 119.914 0.032 0.000 2.490 30 V HA -0.020 4.100 4.120 0.001 0.000 0.250 30 V C 2.277 178.300 176.094 -0.117 0.000 1.061 30 V CA 2.023 64.284 62.300 -0.065 0.000 1.064 30 V CB -2.023 29.832 31.823 0.052 0.000 0.670 30 V HN 0.392 nan 8.190 nan 0.000 0.461 31 G N 0.819 109.571 108.800 -0.081 0.000 2.470 31 G HA2 -0.003 3.957 3.960 0.001 0.000 0.220 31 G HA3 -0.003 3.957 3.960 0.001 0.000 0.220 31 G C 0.790 175.624 174.900 -0.111 0.000 1.121 31 G CA 1.182 46.236 45.100 -0.077 0.000 0.766 31 G HN 1.040 nan 8.290 nan 0.000 0.553 32 V N -1.881 117.930 119.914 -0.172 0.000 2.612 32 V HA 0.882 5.002 4.120 0.001 0.000 0.301 32 V C 0.482 176.452 176.094 -0.207 0.000 1.046 32 V CA -0.492 61.705 62.300 -0.171 0.000 0.946 32 V CB 1.329 33.057 31.823 -0.160 0.000 1.003 32 V HN 0.198 nan 8.190 nan 0.000 0.459 33 G N 1.743 110.445 108.800 -0.163 0.000 2.491 33 G HA2 0.477 4.437 3.960 0.001 0.000 0.327 33 G HA3 0.477 4.437 3.960 0.001 0.000 0.327 33 G C 0.443 175.218 174.900 -0.209 0.000 1.189 33 G CA -0.976 44.024 45.100 -0.166 0.000 0.956 33 G HN 0.884 nan 8.290 nan 0.000 0.491 34 L N -0.428 120.649 121.223 -0.242 0.000 2.079 34 L HA -0.195 4.145 4.340 0.001 0.000 0.210 34 L C 3.000 179.665 176.870 -0.342 0.000 1.081 34 L CA 1.523 56.128 54.840 -0.393 0.000 0.752 34 L CB -0.368 41.406 42.059 -0.475 0.000 0.896 34 L HN 0.719 nan 8.230 nan 0.000 0.433 35 Q N 0.269 119.936 119.800 -0.223 0.000 2.077 35 Q HA -0.262 4.078 4.340 0.001 0.000 0.206 35 Q C 2.062 177.971 176.000 -0.151 0.000 0.989 35 Q CA 2.122 57.824 55.803 -0.167 0.000 0.853 35 Q CB 0.074 28.745 28.738 -0.112 0.000 0.907 35 Q HN 0.564 nan 8.270 nan 0.000 0.418 36 E N 0.063 120.180 120.200 -0.139 0.000 2.028 36 E HA -0.177 4.173 4.350 0.001 0.000 0.191 36 E C 2.128 178.657 176.600 -0.119 0.000 0.988 36 E CA 1.207 57.542 56.400 -0.107 0.000 0.799 36 E CB -0.195 29.451 29.700 -0.090 0.000 0.755 36 E HN 0.413 nan 8.360 nan 0.000 0.447 37 I N 1.496 121.967 120.570 -0.166 0.000 2.145 37 I HA -0.342 3.828 4.170 0.001 0.000 0.244 37 I C 2.486 178.472 176.117 -0.217 0.000 1.075 37 I CA 1.275 62.459 61.300 -0.193 0.000 1.332 37 I CB -0.396 37.417 38.000 -0.313 0.000 1.033 37 I HN 0.139 nan 8.210 nan 0.000 0.410 38 L N 0.360 121.412 121.223 -0.285 0.000 1.994 38 L HA -0.234 4.106 4.340 0.001 0.000 0.208 38 L C 2.692 179.503 176.870 -0.098 0.000 1.071 38 L CA 1.480 56.194 54.840 -0.210 0.000 0.745 38 L CB -0.816 41.105 42.059 -0.230 0.000 0.892 38 L HN 0.273 nan 8.230 nan 0.000 0.431 39 K N 0.002 120.347 120.400 -0.091 0.000 2.074 39 K HA -0.207 4.113 4.320 0.001 0.000 0.209 39 K C 1.997 178.583 176.600 -0.023 0.000 1.048 39 K CA 2.166 58.423 56.287 -0.050 0.000 0.926 39 K CB -0.100 32.369 32.500 -0.052 0.000 0.713 39 K HN 0.257 nan 8.250 nan 0.000 0.444 40 T N 0.424 114.963 114.554 -0.026 0.000 2.737 40 T HA -0.129 4.221 4.350 0.001 0.000 0.265 40 T C 1.975 176.701 174.700 0.043 0.000 1.038 40 T CA 1.849 63.951 62.100 0.004 0.000 1.144 40 T CB -0.263 68.608 68.868 0.005 0.000 0.866 40 T HN 0.520 nan 8.240 nan 0.000 0.434 41 S N 0.366 116.094 115.700 0.047 0.000 2.428 41 S HA 0.218 4.688 4.470 0.001 0.000 0.230 41 S C 2.020 176.740 174.600 0.200 0.000 1.014 41 S CA 1.100 59.382 58.200 0.137 0.000 0.957 41 S CB -0.481 62.787 63.200 0.114 0.000 0.784 41 S HN 0.787 nan 8.310 nan 0.000 0.499 42 G N 0.110 108.963 108.800 0.088 0.000 2.176 42 G HA2 -0.220 3.740 3.960 0.001 0.000 0.253 42 G HA3 -0.220 3.740 3.960 0.001 0.000 0.253 42 G C 0.041 174.966 174.900 0.041 0.000 0.979 42 G CA 0.080 45.213 45.100 0.056 0.000 0.641 42 G HN 0.737 nan 8.290 nan 0.000 0.530 43 V N 2.926 122.872 119.914 0.053 0.000 2.509 43 V HA 0.521 4.642 4.120 0.001 0.000 0.284 43 V C -1.050 175.061 176.094 0.028 0.000 1.047 43 V CA -1.380 60.953 62.300 0.055 0.000 0.952 43 V CB 1.495 33.376 31.823 0.097 0.000 0.988 43 V HN 0.209 nan 8.190 nan 0.000 0.469 44 P HA 0.144 nan 4.420 nan 0.000 0.272 44 P C 0.327 177.644 177.300 0.027 0.000 1.240 44 P CA -0.485 62.629 63.100 0.023 0.000 0.791 44 P CB 0.663 32.386 31.700 0.037 0.000 0.978 45 K N 0.354 120.755 120.400 0.002 0.000 2.057 45 K HA -0.088 4.232 4.320 0.001 0.000 0.206 45 K C 2.119 178.792 176.600 0.122 0.000 1.050 45 K CA 1.697 57.981 56.287 -0.004 0.000 0.935 45 K CB -1.459 31.052 32.500 0.020 0.000 0.715 45 K HN 0.431 nan 8.250 nan 0.000 0.439 46 G N 1.016 109.876 108.800 0.100 0.000 2.440 46 G HA2 -0.326 3.634 3.960 0.001 0.000 0.218 46 G HA3 -0.326 3.634 3.960 0.001 0.000 0.218 46 G C 1.642 176.503 174.900 -0.065 0.000 1.154 46 G CA 1.035 46.159 45.100 0.040 0.000 0.767 46 G HN 0.436 nan 8.290 nan 0.000 0.552 47 S N -0.038 115.694 115.700 0.054 0.000 2.343 47 S HA -0.155 4.316 4.470 0.001 0.000 0.219 47 S C 2.101 176.865 174.600 0.273 0.000 1.033 47 S CA 1.583 59.882 58.200 0.164 0.000 1.014 47 S CB -0.513 62.799 63.200 0.186 0.000 0.915 47 S HN 0.423 nan 8.310 nan 0.000 0.435 48 F N 0.802 120.789 119.950 0.062 0.000 2.154 48 F HA -0.171 4.356 4.527 0.000 0.000 0.301 48 F C 1.820 177.676 175.800 0.093 0.000 1.087 48 F CA 1.836 59.861 58.000 0.041 0.000 1.274 48 F CB -0.490 38.388 39.000 -0.203 0.000 1.009 48 F HN 0.360 nan 8.300 nan 0.000 0.485 49 Y N -1.193 119.248 120.300 0.234 0.000 2.516 49 Y HA -0.163 4.387 4.550 0.001 0.000 0.291 49 Y C 2.372 178.259 175.900 -0.023 0.000 1.131 49 Y CA 0.522 58.679 58.100 0.095 0.000 1.281 49 Y CB -0.331 38.191 38.460 0.105 0.000 1.013 49 Y HN 0.114 nan 8.280 nan 0.000 0.554 50 H N -1.665 117.478 119.070 0.121 0.000 2.423 50 H HA -0.146 4.410 4.556 0.001 0.000 0.297 50 H C 1.374 176.489 175.328 -0.356 0.000 1.075 50 H CA 1.257 57.237 56.048 -0.113 0.000 1.342 50 H CB -0.383 29.273 29.762 -0.177 0.000 1.395 50 H HN 0.428 nan 8.280 nan 0.000 0.530 51 Y N -1.078 119.083 120.300 -0.232 0.000 2.301 51 Y HA 0.078 4.629 4.550 0.000 0.000 0.295 51 Y C 0.233 175.551 175.900 -0.970 0.000 1.119 51 Y CA 0.357 58.044 58.100 -0.688 0.000 1.162 51 Y CB 0.381 38.258 38.460 -0.972 0.000 1.046 51 Y HN -0.096 nan 8.280 nan 0.000 0.538 52 F N -0.002 119.869 119.950 -0.131 0.000 2.547 52 F HA 0.266 4.793 4.527 0.001 0.000 0.316 52 F C 0.918 176.756 175.800 0.064 0.000 1.121 52 F CA -1.645 56.290 58.000 -0.109 0.000 0.911 52 F CB 1.347 40.156 39.000 -0.318 0.000 1.179 52 F HN -0.017 nan 8.300 nan 0.000 0.443 53 E N 0.313 120.709 120.200 0.328 0.000 2.358 53 E HA 0.113 4.463 4.350 0.001 0.000 0.195 53 E C 0.010 176.879 176.600 0.448 0.000 1.010 53 E CA 0.704 57.301 56.400 0.329 0.000 0.856 53 E CB 0.265 30.076 29.700 0.184 0.000 0.795 53 E HN 0.478 nan 8.360 nan 0.000 0.504 54 S N -1.227 114.764 115.700 0.485 0.000 2.587 54 S HA 0.211 4.681 4.470 0.001 0.000 0.269 54 S C 0.191 175.075 174.600 0.474 0.000 1.154 54 S CA -0.823 57.669 58.200 0.486 0.000 0.824 54 S CB 1.620 65.006 63.200 0.310 0.000 1.118 54 S HN 0.022 nan 8.310 nan 0.000 0.462 55 K N 0.310 120.947 120.400 0.396 0.000 2.113 55 K HA -0.216 4.104 4.320 0.001 0.000 0.208 55 K C 1.726 178.630 176.600 0.506 0.000 1.047 55 K CA 2.212 58.726 56.287 0.378 0.000 0.928 55 K CB -0.283 32.312 32.500 0.158 0.000 0.716 55 K HN 0.659 nan 8.250 nan 0.000 0.446 56 E N 0.278 120.710 120.200 0.387 0.000 2.046 56 E HA -0.074 4.276 4.350 0.001 0.000 0.190 56 E C 1.672 178.422 176.600 0.249 0.000 0.982 56 E CA 1.423 58.023 56.400 0.333 0.000 0.800 56 E CB -0.253 29.587 29.700 0.234 0.000 0.756 56 E HN 0.352 nan 8.360 nan 0.000 0.449 57 A N 0.202 123.180 122.820 0.263 0.000 1.917 57 A HA -0.202 4.118 4.320 0.001 0.000 0.219 57 A C 2.224 179.944 177.584 0.227 0.000 1.182 57 A CA 1.750 53.933 52.037 0.243 0.000 0.633 57 A CB -1.051 18.127 19.000 0.297 0.000 0.819 57 A HN 0.500 nan 8.150 nan 0.000 0.448 58 F N 1.018 120.992 119.950 0.040 0.000 2.146 58 F HA 0.071 4.598 4.527 0.000 0.000 0.298 58 F C 2.267 177.985 175.800 -0.137 0.000 1.096 58 F CA 1.369 59.186 58.000 -0.304 0.000 1.275 58 F CB -0.858 37.954 39.000 -0.315 0.000 1.008 58 F HN 0.178 nan 8.300 nan 0.000 0.480 59 G N -0.118 108.629 108.800 -0.089 0.000 2.446 59 G HA2 -0.306 3.654 3.960 0.001 0.000 0.217 59 G HA3 -0.306 3.654 3.960 0.001 0.000 0.217 59 G C 1.755 176.437 174.900 -0.365 0.000 1.168 59 G CA 1.220 46.076 45.100 -0.408 0.000 0.771 59 G HN 0.526 nan 8.290 nan 0.000 0.551 60 C N 0.305 119.499 119.300 -0.176 0.000 2.413 60 C HA 0.006 4.466 4.460 0.001 0.000 0.276 60 C C 2.801 177.738 174.990 -0.089 0.000 1.248 60 C CA 0.926 59.878 59.018 -0.109 0.000 1.742 60 C CB -0.524 27.204 27.740 -0.020 0.000 2.017 60 C HN 0.435 nan 8.230 nan 0.000 0.481 61 E N 0.359 120.511 120.200 -0.080 0.000 2.152 61 E HA -0.085 4.265 4.350 0.001 0.000 0.192 61 E C 2.007 178.563 176.600 -0.073 0.000 0.983 61 E CA 0.556 56.952 56.400 -0.008 0.000 0.818 61 E CB -0.563 29.238 29.700 0.168 0.000 0.758 61 E HN 0.517 nan 8.360 nan 0.000 0.467 62 L N 0.812 121.866 121.223 -0.282 0.000 2.012 62 L HA -0.160 4.180 4.340 0.001 0.000 0.210 62 L C 2.227 179.053 176.870 -0.072 0.000 1.073 62 L CA 1.502 56.191 54.840 -0.251 0.000 0.748 62 L CB -0.538 41.223 42.059 -0.497 0.000 0.891 62 L HN 0.082 nan 8.230 nan 0.000 0.431 63 L N -1.278 119.881 121.223 -0.106 0.000 2.109 63 L HA -0.177 4.164 4.340 0.001 0.000 0.207 63 L C 2.551 179.443 176.870 0.037 0.000 1.086 63 L CA 1.022 55.848 54.840 -0.024 0.000 0.760 63 L CB -0.504 41.505 42.059 -0.085 0.000 0.910 63 L HN 0.216 nan 8.230 nan 0.000 0.437 64 K N -0.720 119.687 120.400 0.011 0.000 2.057 64 K HA -0.238 4.082 4.320 0.001 0.000 0.207 64 K C 2.172 178.795 176.600 0.039 0.000 1.049 64 K CA 1.567 57.867 56.287 0.022 0.000 0.931 64 K CB -0.196 32.322 32.500 0.031 0.000 0.714 64 K HN 0.248 nan 8.250 nan 0.000 0.440 65 H N -0.382 118.674 119.070 -0.024 0.000 2.389 65 H HA -0.165 4.392 4.556 0.000 0.000 0.299 65 H C 1.886 177.176 175.328 -0.064 0.000 1.081 65 H CA 1.631 57.656 56.048 -0.038 0.000 1.345 65 H CB -0.246 29.496 29.762 -0.034 0.000 1.393 65 H HN 0.233 nan 8.280 nan 0.000 0.520 66 Y N 0.470 120.610 120.300 -0.266 0.000 2.145 66 Y HA -0.182 4.369 4.550 0.001 0.000 0.286 66 Y C 2.238 178.012 175.900 -0.210 0.000 1.145 66 Y CA 2.054 59.952 58.100 -0.337 0.000 1.148 66 Y CB -0.551 37.771 38.460 -0.229 0.000 0.981 66 Y HN 0.257 nan 8.280 nan 0.000 0.507 67 I N -0.690 119.758 120.570 -0.205 0.000 2.226 67 I HA -0.307 3.863 4.170 0.001 0.000 0.245 67 I C 2.824 178.812 176.117 -0.217 0.000 1.100 67 I CA 1.665 62.823 61.300 -0.238 0.000 1.374 67 I CB -0.632 37.303 38.000 -0.108 0.000 1.057 67 I HN 0.300 nan 8.210 nan 0.000 0.413 68 S N 0.628 116.216 115.700 -0.186 0.000 2.368 68 S HA -0.223 4.247 4.470 0.001 0.000 0.225 68 S C 1.763 176.244 174.600 -0.198 0.000 1.030 68 S CA 1.866 59.977 58.200 -0.149 0.000 0.999 68 S CB -0.290 62.861 63.200 -0.081 0.000 0.844 68 S HN 0.353 nan 8.310 nan 0.000 0.459 69 D N -0.217 119.987 120.400 -0.327 0.000 2.117 69 D HA -0.045 4.596 4.640 0.001 0.000 0.198 69 D C 1.594 177.708 176.300 -0.310 0.000 0.982 69 D CA 1.130 54.925 54.000 -0.341 0.000 0.828 69 D CB -0.626 39.879 40.800 -0.491 0.000 0.967 69 D HN 0.590 nan 8.370 nan 0.000 0.464 70 Y N 1.692 121.693 120.300 -0.500 0.000 2.114 70 Y HA -0.323 4.227 4.550 0.001 0.000 0.282 70 Y C 2.573 178.272 175.900 -0.335 0.000 1.165 70 Y CA 2.386 60.207 58.100 -0.464 0.000 1.148 70 Y CB -0.020 38.098 38.460 -0.570 0.000 0.972 70 Y HN 0.079 nan 8.280 nan 0.000 0.504 71 Q N -0.403 119.368 119.800 -0.049 0.000 2.119 71 Q HA -0.151 4.190 4.340 0.001 0.000 0.201 71 Q C 2.040 177.958 176.000 -0.137 0.000 0.972 71 Q CA 2.060 57.813 55.803 -0.082 0.000 0.847 71 Q CB -0.668 28.027 28.738 -0.072 0.000 0.903 71 Q HN 0.566 nan 8.270 nan 0.000 0.433 72 I N 1.350 121.835 120.570 -0.141 0.000 2.208 72 I HA -0.318 3.852 4.170 0.001 0.000 0.245 72 I C 3.133 179.145 176.117 -0.175 0.000 1.097 72 I CA 1.785 63.004 61.300 -0.134 0.000 1.363 72 I CB -0.577 37.350 38.000 -0.121 0.000 1.051 72 I HN 0.399 nan 8.210 nan 0.000 0.413 73 R N 0.831 121.185 120.500 -0.242 0.000 2.092 73 R HA -0.049 4.291 4.340 0.001 0.000 0.231 73 R C 2.002 178.094 176.300 -0.347 0.000 1.119 73 R CA 1.302 57.227 56.100 -0.290 0.000 0.970 73 R CB -1.580 28.492 30.300 -0.380 0.000 0.864 73 R HN 0.377 nan 8.270 nan 0.000 0.440 74 L N 0.688 121.663 121.223 -0.413 0.000 2.093 74 L HA -0.163 4.177 4.340 0.001 0.000 0.208 74 L C 1.866 178.482 176.870 -0.424 0.000 1.085 74 L CA 1.091 55.556 54.840 -0.625 0.000 0.755 74 L CB -0.276 41.385 42.059 -0.663 0.000 0.904 74 L HN 0.421 nan 8.230 nan 0.000 0.435 75 N N -0.228 118.349 118.700 -0.205 0.000 2.120 75 N HA -0.198 4.542 4.740 0.001 0.000 0.188 75 N C 1.763 177.250 175.510 -0.039 0.000 1.024 75 N CA 1.192 54.202 53.050 -0.067 0.000 0.852 75 N CB -0.211 38.246 38.487 -0.050 0.000 1.003 75 N HN 0.462 nan 8.380 nan 0.000 0.424 76 Q N 0.176 119.924 119.800 -0.086 0.000 1.965 76 Q HA -0.072 4.268 4.340 0.001 0.000 0.200 76 Q C 1.940 177.928 176.000 -0.019 0.000 0.981 76 Q CA 0.722 56.495 55.803 -0.049 0.000 0.834 76 Q CB -0.482 28.213 28.738 -0.072 0.000 0.900 76 Q HN 0.145 nan 8.270 nan 0.000 0.426 77 L N -0.078 121.094 121.223 -0.085 0.000 2.103 77 L HA -0.212 4.129 4.340 0.001 0.000 0.215 77 L C 1.515 178.527 176.870 0.236 0.000 1.080 77 L CA 1.789 56.621 54.840 -0.012 0.000 0.764 77 L CB -0.508 41.436 42.059 -0.192 0.000 0.890 77 L HN 0.418 nan 8.230 nan 0.000 0.435 78 W N -1.542 119.757 121.300 -0.001 0.000 3.127 78 W HA 0.332 4.993 4.660 0.000 0.000 0.344 78 W C 0.972 177.486 176.519 -0.008 0.000 1.151 78 W CA 0.370 57.712 57.345 -0.005 0.000 1.765 78 W CB -1.117 28.331 29.460 -0.020 0.000 1.085 78 W HN 0.210 nan 8.180 nan 0.000 0.596 79 T N -1.337 113.331 114.554 0.190 0.000 3.315 79 T HA 0.460 4.810 4.350 0.001 0.000 0.275 79 T C 0.219 174.965 174.700 0.078 0.000 1.598 79 T CA -0.077 62.087 62.100 0.107 0.000 1.368 79 T CB 0.441 69.354 68.868 0.074 0.000 1.079 79 T HN -0.272 nan 8.240 nan 0.000 0.703 80 T N 0.727 115.332 114.554 0.085 0.000 2.905 80 T HA 0.535 4.885 4.350 0.001 0.000 0.283 80 T C -0.231 174.495 174.700 0.042 0.000 1.031 80 T CA -0.781 61.355 62.100 0.059 0.000 1.002 80 T CB 1.733 70.640 68.868 0.066 0.000 1.200 80 T HN 0.289 nan 8.240 nan 0.000 0.560 81 E N 1.796 122.014 120.200 0.030 0.000 2.698 81 E HA 0.294 4.644 4.350 0.001 0.000 0.242 81 E C -0.050 176.559 176.600 0.014 0.000 1.243 81 E CA -0.453 55.958 56.400 0.018 0.000 1.483 81 E CB -0.502 29.206 29.700 0.014 0.000 1.495 81 E HN 0.728 nan 8.360 nan 0.000 0.440 82 T N -2.941 111.622 114.554 0.016 0.000 2.919 82 T HA 0.503 4.853 4.350 0.001 0.000 0.282 82 T C 0.545 175.239 174.700 -0.011 0.000 1.020 82 T CA -0.854 61.252 62.100 0.009 0.000 0.994 82 T CB 1.269 70.151 68.868 0.024 0.000 1.180 82 T HN -0.020 nan 8.240 nan 0.000 0.566 83 S N -0.213 115.478 115.700 -0.016 0.000 2.560 83 S HA 0.343 4.813 4.470 0.001 0.000 0.276 83 S C 1.734 176.289 174.600 -0.074 0.000 1.350 83 S CA -0.073 58.105 58.200 -0.037 0.000 1.024 83 S CB 0.044 63.228 63.200 -0.027 0.000 0.864 83 S HN 0.955 nan 8.310 nan 0.000 0.536 84 A N 2.950 125.710 122.820 -0.101 0.000 1.902 84 A HA -0.132 4.188 4.320 0.001 0.000 0.217 84 A C 2.091 179.582 177.584 -0.155 0.000 1.181 84 A CA 1.849 53.784 52.037 -0.170 0.000 0.623 84 A CB -0.546 18.360 19.000 -0.156 0.000 0.818 84 A HN 0.877 nan 8.150 nan 0.000 0.443 85 R N -0.249 120.199 120.500 -0.087 0.000 2.083 85 R HA -0.188 4.152 4.340 0.001 0.000 0.237 85 R C 1.364 177.649 176.300 -0.026 0.000 1.137 85 R CA 2.114 58.182 56.100 -0.053 0.000 0.951 85 R CB -0.415 29.869 30.300 -0.027 0.000 0.851 85 R HN 0.404 nan 8.270 nan 0.000 0.434 86 D N 0.143 120.534 120.400 -0.014 0.000 2.178 86 D HA -0.098 4.542 4.640 0.001 0.000 0.202 86 D C 1.622 177.949 176.300 0.045 0.000 0.974 86 D CA 1.099 55.113 54.000 0.023 0.000 0.841 86 D CB -0.015 40.800 40.800 0.026 0.000 0.953 86 D HN 0.298 nan 8.370 nan 0.000 0.478 87 K N -0.327 120.062 120.400 -0.019 0.000 2.097 87 K HA -0.080 4.240 4.320 0.001 0.000 0.206 87 K C 0.992 177.650 176.600 0.095 0.000 1.049 87 K CA 0.145 56.426 56.287 -0.009 0.000 0.933 87 K CB -0.014 32.291 32.500 -0.325 0.000 0.717 87 K HN 0.063 nan 8.250 nan 0.000 0.442 91 Y N 2.778 123.252 120.300 0.291 0.000 2.062 91 Y HA -0.192 4.358 4.550 0.000 0.000 0.276 91 Y C 1.670 177.727 175.900 0.262 0.000 1.189 91 Y CA 2.102 60.365 58.100 0.272 0.000 1.130 91 Y CB -0.562 38.186 38.460 0.481 0.000 0.959 91 Y HN 0.179 nan 8.280 nan 0.000 0.499 92 L N -0.270 120.982 121.223 0.047 0.000 2.083 92 L HA -0.258 4.083 4.340 0.001 0.000 0.209 92 L C 2.624 179.522 176.870 0.047 0.000 1.083 92 L CA 1.791 56.528 54.840 -0.172 0.000 0.752 92 L CB -0.690 41.242 42.059 -0.211 0.000 0.899 92 L HN 0.298 nan 8.230 nan 0.000 0.433 93 Q N -1.072 118.792 119.800 0.107 0.000 2.167 93 Q HA -0.201 4.139 4.340 0.001 0.000 0.202 93 Q C 2.493 178.569 176.000 0.128 0.000 0.970 93 Q CA 1.610 57.498 55.803 0.141 0.000 0.855 93 Q CB -0.121 28.691 28.738 0.123 0.000 0.911 93 Q HN 0.524 nan 8.270 nan 0.000 0.438 94 C N -0.952 118.392 119.300 0.073 0.000 2.429 94 C HA -0.149 4.312 4.460 0.001 0.000 0.277 94 C C 2.040 177.049 174.990 0.031 0.000 1.262 94 C CA 0.282 59.314 59.018 0.023 0.000 1.733 94 C CB -1.095 26.622 27.740 -0.037 0.000 2.010 94 C HN 0.713 nan 8.230 nan 0.000 0.483 95 W N 0.609 121.778 121.300 -0.219 0.000 2.290 95 W HA -0.236 4.424 4.660 0.000 0.000 0.323 95 W C 2.341 178.853 176.519 -0.012 0.000 1.260 95 W CA 2.168 59.425 57.345 -0.147 0.000 1.266 95 W CB -0.724 28.628 29.460 -0.180 0.000 1.149 95 W HN 0.080 nan 8.180 nan 0.000 0.482 96 V N 0.446 120.569 119.914 0.349 0.000 2.594 96 V HA -0.278 3.842 4.120 0.001 0.000 0.253 96 V C 2.400 178.620 176.094 0.210 0.000 1.069 96 V CA 2.490 64.958 62.300 0.279 0.000 1.082 96 V CB -1.721 30.295 31.823 0.320 0.000 0.680 96 V HN 0.361 nan 8.190 nan 0.000 0.469 97 K N -0.148 120.346 120.400 0.157 0.000 2.155 97 K HA 0.174 4.495 4.320 0.001 0.000 0.203 97 K C 0.900 177.550 176.600 0.083 0.000 1.052 97 K CA 2.285 58.644 56.287 0.119 0.000 0.948 97 K CB -1.205 31.345 32.500 0.083 0.000 0.728 97 K HN 0.957 nan 8.250 nan 0.000 0.448 108 S N 0.257 115.825 115.700 -0.220 0.000 2.402 108 S HA -0.101 4.369 4.470 0.001 0.000 0.229 108 S C 2.265 176.847 174.600 -0.029 0.000 1.021 108 S CA 1.580 59.703 58.200 -0.129 0.000 0.974 108 S CB -0.853 62.304 63.200 -0.072 0.000 0.800 108 S HN 1.065 nan 8.310 nan 0.000 0.484 109 C N 1.166 120.434 119.300 -0.055 0.000 2.413 109 C HA 0.019 4.479 4.460 0.001 0.000 0.276 109 C C 2.566 177.508 174.990 -0.079 0.000 1.248 109 C CA 1.037 60.019 59.018 -0.060 0.000 1.742 109 C CB -1.694 26.000 27.740 -0.078 0.000 2.017 109 C HN 0.714 nan 8.230 nan 0.000 0.481 110 L N 0.614 121.769 121.223 -0.113 0.000 2.042 110 L HA -0.081 4.260 4.340 0.001 0.000 0.210 110 L C 2.167 178.989 176.870 -0.080 0.000 1.076 110 L CA 2.061 56.812 54.840 -0.149 0.000 0.749 110 L CB -0.570 41.327 42.059 -0.269 0.000 0.893 110 L HN 0.381 nan 8.230 nan 0.000 0.432 111 I N -1.962 118.593 120.570 -0.024 0.000 2.439 111 I HA -0.215 3.956 4.170 0.001 0.000 0.251 111 I C 2.181 178.307 176.117 0.015 0.000 1.139 111 I CA 0.591 61.904 61.300 0.022 0.000 1.438 111 I CB -0.076 37.981 38.000 0.094 0.000 1.085 111 I HN 0.084 nan 8.210 nan 0.000 0.427 112 V N 0.141 120.058 119.914 0.004 0.000 2.283 112 V HA -0.139 3.981 4.120 0.001 0.000 0.243 112 V C 1.613 177.700 176.094 -0.012 0.000 1.039 112 V CA 1.265 63.564 62.300 -0.001 0.000 1.016 112 V CB -0.491 31.327 31.823 -0.009 0.000 0.650 112 V HN 0.238 nan 8.190 nan 0.000 0.449 116 A N 1.380 124.203 122.820 0.006 0.000 1.884 116 A HA -0.171 4.149 4.320 0.001 0.000 0.219 116 A C 1.543 179.134 177.584 0.011 0.000 1.197 116 A CA 2.186 54.226 52.037 0.005 0.000 0.637 116 A CB -0.743 18.257 19.000 -0.000 0.000 0.827 116 A HN 0.939 nan 8.150 nan 0.000 0.450 117 E N -0.286 119.924 120.200 0.016 0.000 2.394 117 E HA 0.311 4.662 4.350 0.001 0.000 0.191 117 E C 0.755 177.373 176.600 0.031 0.000 1.044 117 E CA 0.196 56.613 56.400 0.027 0.000 0.939 117 E CB 0.087 29.813 29.700 0.042 0.000 1.089 117 E HN 0.176 nan 8.360 nan 0.000 0.456 118 V N 1.228 121.154 119.914 0.021 0.000 2.568 118 V HA -0.292 3.829 4.120 0.001 0.000 0.253 118 V C 2.510 178.617 176.094 0.023 0.000 1.072 118 V CA 1.970 64.281 62.300 0.019 0.000 1.084 118 V CB -0.488 31.344 31.823 0.014 0.000 0.676 118 V HN 0.602 nan 8.190 nan 0.000 0.469 119 A N -0.707 122.127 122.820 0.023 0.000 2.076 119 A HA -0.221 4.099 4.320 0.001 0.000 0.220 119 A C 1.841 179.442 177.584 0.030 0.000 1.160 119 A CA 1.949 53.999 52.037 0.023 0.000 0.653 119 A CB -0.286 18.725 19.000 0.019 0.000 0.801 119 A HN 0.586 nan 8.150 nan 0.000 0.455 120 D N -1.556 118.868 120.400 0.040 0.000 2.441 120 D HA 0.173 4.813 4.640 0.001 0.000 0.210 120 D C -0.142 176.204 176.300 0.076 0.000 1.102 120 D CA -0.255 53.777 54.000 0.053 0.000 0.840 120 D CB 0.166 40.998 40.800 0.052 0.000 0.990 120 D HN 0.265 nan 8.370 nan 0.000 0.505 121 L N 2.347 123.610 121.223 0.067 0.000 2.453 121 L HA 0.031 4.371 4.340 0.001 0.000 0.272 121 L C 0.809 177.708 176.870 0.047 0.000 1.182 121 L CA -0.133 54.744 54.840 0.063 0.000 0.858 121 L CB 0.699 42.771 42.059 0.022 0.000 1.120 121 L HN -0.081 nan 8.230 nan 0.000 0.474 122 S N 2.894 118.626 115.700 0.054 0.000 2.558 122 S HA -0.001 4.470 4.470 0.001 0.000 0.291 122 S C 1.069 175.678 174.600 0.014 0.000 1.306 122 S CA -0.365 57.859 58.200 0.040 0.000 1.056 122 S CB 0.533 63.759 63.200 0.045 0.000 0.836 122 S HN 0.678 nan 8.310 nan 0.000 0.504 123 E N 1.592 121.802 120.200 0.016 0.000 2.130 123 E HA -0.143 4.207 4.350 0.001 0.000 0.196 123 E C 0.497 177.096 176.600 -0.002 0.000 0.998 123 E CA 1.134 57.539 56.400 0.007 0.000 0.806 123 E CB -0.407 29.299 29.700 0.011 0.000 0.738 123 E HN 0.741 nan 8.360 nan 0.000 0.459 127 L N 2.520 123.731 121.223 -0.020 0.000 2.012 127 L HA 0.084 4.424 4.340 0.001 0.000 0.210 127 L C 1.119 177.975 176.870 -0.023 0.000 1.073 127 L CA 1.794 56.624 54.840 -0.017 0.000 0.748 127 L CB -0.418 41.633 42.059 -0.012 0.000 0.891 127 L HN 0.217 nan 8.230 nan 0.000 0.431 131 D N 0.400 120.780 120.400 -0.034 0.000 2.149 131 D HA 0.058 4.698 4.640 0.001 0.000 0.201 131 D C 1.857 178.120 176.300 -0.063 0.000 0.972 131 D CA 1.550 55.524 54.000 -0.042 0.000 0.835 131 D CB -0.508 40.271 40.800 -0.035 0.000 0.966 131 D HN 0.419 nan 8.370 nan 0.000 0.476 132 G N 0.810 109.570 108.800 -0.067 0.000 2.446 132 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 132 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 132 G C 1.846 176.663 174.900 -0.138 0.000 1.168 132 G CA 0.848 45.887 45.100 -0.102 0.000 0.771 132 G HN 0.244 nan 8.290 nan 0.000 0.551 133 V N 0.747 120.597 119.914 -0.107 0.000 2.379 133 V HA -0.092 4.029 4.120 0.001 0.000 0.245 133 V C 2.831 178.813 176.094 -0.187 0.000 1.044 133 V CA 1.730 63.942 62.300 -0.147 0.000 1.036 133 V CB -0.257 31.537 31.823 -0.048 0.000 0.664 133 V HN 0.205 nan 8.190 nan 0.000 0.453 134 K N 0.201 120.531 120.400 -0.117 0.000 2.103 134 K HA -0.137 4.183 4.320 0.001 0.000 0.207 134 K C 2.248 178.782 176.600 -0.110 0.000 1.048 134 K CA 1.304 57.529 56.287 -0.103 0.000 0.930 134 K CB -0.382 32.080 32.500 -0.062 0.000 0.716 134 K HN 0.410 nan 8.250 nan 0.000 0.444 135 R N 0.454 120.889 120.500 -0.108 0.000 2.075 135 R HA -0.082 4.258 4.340 0.001 0.000 0.232 135 R C 2.362 178.595 176.300 -0.111 0.000 1.126 135 R CA 0.742 56.785 56.100 -0.095 0.000 0.963 135 R CB -0.379 29.869 30.300 -0.087 0.000 0.858 135 R HN 0.058 nan 8.270 nan 0.000 0.435 136 L N 1.237 122.357 121.223 -0.173 0.000 2.017 136 L HA -0.132 4.208 4.340 0.001 0.000 0.208 136 L C 1.970 178.734 176.870 -0.177 0.000 1.073 136 L CA 1.650 56.379 54.840 -0.186 0.000 0.745 136 L CB -0.293 41.602 42.059 -0.273 0.000 0.894 136 L HN 0.114 nan 8.230 nan 0.000 0.432 137 I N -0.454 119.962 120.570 -0.258 0.000 2.286 137 I HA -0.292 3.878 4.170 0.001 0.000 0.248 137 I C 2.506 178.572 176.117 -0.086 0.000 1.115 137 I CA 1.139 62.321 61.300 -0.197 0.000 1.392 137 I CB -0.581 37.294 38.000 -0.207 0.000 1.065 137 I HN 0.383 nan 8.210 nan 0.000 0.418 138 A N 0.447 123.222 122.820 -0.076 0.000 1.929 138 A HA -0.035 4.285 4.320 0.001 0.000 0.216 138 A C 1.636 179.206 177.584 -0.022 0.000 1.176 138 A CA 0.602 52.612 52.037 -0.045 0.000 0.628 138 A CB -0.183 18.791 19.000 -0.042 0.000 0.816 138 A HN 0.163 nan 8.150 nan 0.000 0.444 142 D N 0.449 120.810 120.400 -0.066 0.000 2.133 142 D HA -0.149 4.491 4.640 0.001 0.000 0.195 142 D C 1.763 177.991 176.300 -0.120 0.000 0.997 142 D CA 1.827 55.784 54.000 -0.072 0.000 0.840 142 D CB -0.168 40.602 40.800 -0.050 0.000 0.947 142 D HN 0.345 nan 8.370 nan 0.000 0.452 143 L N 0.624 121.730 121.223 -0.195 0.000 2.109 143 L HA -0.002 4.338 4.340 0.001 0.000 0.207 143 L C 2.170 178.914 176.870 -0.209 0.000 1.086 143 L CA 1.022 55.684 54.840 -0.298 0.000 0.760 143 L CB -0.320 41.380 42.059 -0.599 0.000 0.910 143 L HN -0.021 nan 8.230 nan 0.000 0.437 144 I N -0.648 119.831 120.570 -0.152 0.000 2.361 144 I HA -0.287 3.883 4.170 0.001 0.000 0.251 144 I C 2.628 178.697 176.117 -0.080 0.000 1.133 144 I CA 1.388 62.628 61.300 -0.100 0.000 1.413 144 I CB -0.286 37.676 38.000 -0.064 0.000 1.073 144 I HN 0.325 nan 8.210 nan 0.000 0.424 145 R N 1.823 122.276 120.500 -0.077 0.000 2.062 145 R HA -0.073 4.268 4.340 0.001 0.000 0.226 145 R C 2.230 178.493 176.300 -0.061 0.000 1.125 145 R CA 1.368 57.434 56.100 -0.057 0.000 0.966 145 R CB -0.600 29.672 30.300 -0.048 0.000 0.861 145 R HN 0.161 nan 8.270 nan 0.000 0.433 146 I N 1.338 121.861 120.570 -0.077 0.000 2.185 146 I HA -0.255 3.915 4.170 0.001 0.000 0.246 146 I C 2.461 178.533 176.117 -0.074 0.000 1.088 146 I CA 1.840 63.094 61.300 -0.077 0.000 1.347 146 I CB -0.636 37.307 38.000 -0.096 0.000 1.041 146 I HN 0.578 nan 8.210 nan 0.000 0.415 147 G N -0.618 108.130 108.800 -0.087 0.000 2.422 147 G HA2 -0.198 3.762 3.960 0.001 0.000 0.218 147 G HA3 -0.198 3.762 3.960 0.001 0.000 0.218 147 G C 1.579 176.449 174.900 -0.049 0.000 1.140 147 G CA 0.274 45.331 45.100 -0.072 0.000 0.775 147 G HN 0.415 nan 8.290 nan 0.000 0.545 148 Q N -0.413 119.360 119.800 -0.045 0.000 2.187 148 Q HA -0.013 4.327 4.340 0.001 0.000 0.199 148 Q C 2.705 178.688 176.000 -0.029 0.000 0.957 148 Q CA 0.777 56.561 55.803 -0.032 0.000 0.857 148 Q CB -0.060 28.660 28.738 -0.029 0.000 0.929 148 Q HN 0.545 nan 8.270 nan 0.000 0.453 149 Q N 0.770 120.550 119.800 -0.032 0.000 2.061 149 Q HA -0.217 4.123 4.340 0.001 0.000 0.204 149 Q C 1.539 177.524 176.000 -0.025 0.000 0.984 149 Q CA 1.644 57.430 55.803 -0.027 0.000 0.846 149 Q CB 0.034 28.755 28.738 -0.030 0.000 0.902 149 Q HN 0.412 nan 8.270 nan 0.000 0.421 150 E N -1.176 119.006 120.200 -0.029 0.000 2.358 150 E HA 0.024 4.374 4.350 0.001 0.000 0.195 150 E C 0.962 177.549 176.600 -0.021 0.000 1.010 150 E CA 0.448 56.833 56.400 -0.025 0.000 0.856 150 E CB 0.267 29.950 29.700 -0.029 0.000 0.795 150 E HN 0.511 nan 8.360 nan 0.000 0.504 151 G N 1.232 110.020 108.800 -0.021 0.000 2.157 151 G HA2 -0.348 3.612 3.960 0.001 0.000 0.248 151 G HA3 -0.348 3.612 3.960 0.001 0.000 0.248 151 G C 1.152 176.042 174.900 -0.017 0.000 0.979 151 G CA 0.631 45.720 45.100 -0.017 0.000 0.650 151 G HN 0.414 nan 8.290 nan 0.000 0.529 152 S N -0.840 114.846 115.700 -0.022 0.000 2.461 152 S HA 0.376 4.846 4.470 0.001 0.000 0.228 152 S C 0.932 175.520 174.600 -0.020 0.000 1.005 152 S CA 0.773 58.961 58.200 -0.021 0.000 0.942 152 S CB 0.169 63.352 63.200 -0.027 0.000 0.776 152 S HN 0.601 nan 8.310 nan 0.000 0.514 153 I N 1.855 122.411 120.570 -0.023 0.000 2.390 153 I HA 0.338 4.509 4.170 0.001 0.000 0.283 153 I C 0.178 176.286 176.117 -0.014 0.000 1.016 153 I CA -0.548 60.740 61.300 -0.019 0.000 1.151 153 I CB 1.951 39.934 38.000 -0.028 0.000 1.293 153 I HN 0.001 nan 8.210 nan 0.000 0.458 154 Q N 2.034 121.829 119.800 -0.008 0.000 2.425 154 Q HA 0.058 4.398 4.340 0.001 0.000 0.204 154 Q C 0.905 176.902 176.000 -0.005 0.000 0.933 154 Q CA 0.332 56.131 55.803 -0.006 0.000 0.939 154 Q CB 0.190 28.926 28.738 -0.003 0.000 1.044 154 Q HN 0.619 nan 8.270 nan 0.000 0.513 155 T N -0.561 113.991 114.554 -0.004 0.000 2.926 155 T HA 0.104 4.454 4.350 0.001 0.000 0.307 155 T C 1.196 175.893 174.700 -0.005 0.000 1.059 155 T CA 0.350 62.448 62.100 -0.002 0.000 1.122 155 T CB 0.677 69.546 68.868 0.001 0.000 0.972 155 T HN 0.366 nan 8.240 nan 0.000 0.545 156 S N 2.848 118.546 115.700 -0.003 0.000 2.535 156 S HA 0.132 4.602 4.470 0.001 0.000 0.214 156 S C 0.634 175.231 174.600 -0.004 0.000 0.980 156 S CA -0.354 57.843 58.200 -0.005 0.000 0.907 156 S CB -0.082 63.116 63.200 -0.003 0.000 0.790 156 S HN 0.514 nan 8.310 nan 0.000 0.510 157 V N 2.820 122.733 119.914 -0.001 0.000 2.694 157 V HA 0.079 4.200 4.120 0.001 0.000 0.306 157 V C 0.849 176.942 176.094 -0.003 0.000 1.054 157 V CA -0.211 62.089 62.300 0.000 0.000 1.161 157 V CB 0.683 32.509 31.823 0.005 0.000 0.916 157 V HN 0.362 nan 8.190 nan 0.000 0.490 158 V N 8.444 128.357 119.914 -0.002 0.000 2.740 158 V HA 0.070 4.190 4.120 0.001 0.000 0.303 158 V C -0.926 175.164 176.094 -0.007 0.000 1.054 158 V CA -0.642 61.655 62.300 -0.006 0.000 1.106 158 V CB 1.390 33.211 31.823 -0.004 0.000 0.957 158 V HN 0.856 nan 8.190 nan 0.000 0.486 159 P HA -0.119 nan 4.420 nan 0.000 0.217 159 P C 0.836 178.130 177.300 -0.011 0.000 1.148 159 P CA 1.316 64.406 63.100 -0.017 0.000 0.828 159 P CB 0.207 31.891 31.700 -0.027 0.000 0.783 160 D N -1.527 118.867 120.400 -0.009 0.000 2.234 160 D HA -0.074 4.566 4.640 0.001 0.000 0.205 160 D C 1.820 178.122 176.300 0.003 0.000 0.962 160 D CA 0.565 54.561 54.000 -0.007 0.000 0.855 160 D CB -0.427 40.368 40.800 -0.009 0.000 0.951 160 D HN -0.023 nan 8.370 nan 0.000 0.500 161 V N 0.566 120.484 119.914 0.006 0.000 2.407 161 V HA -0.117 4.003 4.120 0.001 0.000 0.245 161 V C 2.064 178.172 176.094 0.022 0.000 1.041 161 V CA 0.878 63.186 62.300 0.014 0.000 1.040 161 V CB -0.220 31.610 31.823 0.011 0.000 0.671 161 V HN 0.188 nan 8.190 nan 0.000 0.455 162 L N 0.881 122.115 121.223 0.018 0.000 2.109 162 L HA 0.065 4.406 4.340 0.001 0.000 0.207 162 L C 2.423 179.318 176.870 0.042 0.000 1.086 162 L CA 2.129 56.985 54.840 0.026 0.000 0.760 162 L CB -0.889 41.180 42.059 0.015 0.000 0.910 162 L HN 0.218 nan 8.230 nan 0.000 0.437 163 A N -1.250 121.590 122.820 0.033 0.000 1.972 163 A HA -0.238 4.083 4.320 0.001 0.000 0.219 163 A C 2.191 179.831 177.584 0.092 0.000 1.169 163 A CA 1.759 53.826 52.037 0.050 0.000 0.635 163 A CB -0.442 18.568 19.000 0.016 0.000 0.810 163 A HN 0.640 nan 8.150 nan 0.000 0.446 164 Q N -0.720 119.125 119.800 0.075 0.000 2.049 164 Q HA -0.068 4.273 4.340 0.001 0.000 0.198 164 Q C 2.173 178.247 176.000 0.122 0.000 0.971 164 Q CA 1.400 57.266 55.803 0.105 0.000 0.833 164 Q CB -0.282 28.495 28.738 0.065 0.000 0.896 164 Q HN 0.472 nan 8.270 nan 0.000 0.434 165 V N 1.312 121.276 119.914 0.084 0.000 2.255 165 V HA -0.308 3.812 4.120 0.001 0.000 0.247 165 V C 2.176 178.328 176.094 0.096 0.000 1.051 165 V CA 1.825 64.168 62.300 0.072 0.000 1.018 165 V CB -0.501 31.352 31.823 0.052 0.000 0.641 165 V HN 0.355 nan 8.190 nan 0.000 0.445 166 I N -1.341 119.299 120.570 0.116 0.000 2.179 166 I HA -0.305 3.865 4.170 0.001 0.000 0.242 166 I C 2.424 178.648 176.117 0.179 0.000 1.088 166 I CA 2.188 63.580 61.300 0.153 0.000 1.357 166 I CB -0.433 37.635 38.000 0.113 0.000 1.051 166 I HN 0.349 nan 8.210 nan 0.000 0.409 167 Y N 1.619 121.949 120.300 0.050 0.000 2.242 167 Y HA -0.146 4.404 4.550 0.000 0.000 0.291 167 Y C 1.808 177.742 175.900 0.057 0.000 1.137 167 Y CA 1.057 59.188 58.100 0.052 0.000 1.181 167 Y CB -0.136 38.381 38.460 0.096 0.000 0.989 167 Y HN 0.213 nan 8.280 nan 0.000 0.527 171 L N 0.019 121.026 121.223 -0.360 0.000 2.079 171 L HA -0.128 4.212 4.340 0.001 0.000 0.210 171 L C 2.357 179.176 176.870 -0.085 0.000 1.081 171 L CA 1.960 56.734 54.840 -0.108 0.000 0.752 171 L CB -0.652 41.343 42.059 -0.108 0.000 0.896 171 L HN 0.461 nan 8.230 nan 0.000 0.433 172 G N -0.907 107.813 108.800 -0.133 0.000 2.396 172 G HA2 -0.143 3.817 3.960 0.001 0.000 0.214 172 G HA3 -0.143 3.817 3.960 0.001 0.000 0.214 172 G C 1.789 176.582 174.900 -0.179 0.000 1.166 172 G CA 0.628 45.652 45.100 -0.127 0.000 0.793 172 G HN 0.436 nan 8.290 nan 0.000 0.533 173 A N 1.407 124.085 122.820 -0.237 0.000 1.908 173 A HA 0.152 4.472 4.320 0.001 0.000 0.218 173 A C 2.811 180.262 177.584 -0.222 0.000 1.181 173 A CA 2.461 54.329 52.037 -0.283 0.000 0.627 173 A CB -0.861 17.898 19.000 -0.401 0.000 0.818 173 A HN 0.794 nan 8.150 nan 0.000 0.445 174 A N -0.596 122.161 122.820 -0.104 0.000 1.902 174 A HA -0.063 4.257 4.320 0.001 0.000 0.217 174 A C 2.229 179.774 177.584 -0.065 0.000 1.181 174 A CA 1.518 53.569 52.037 0.023 0.000 0.623 174 A CB -0.621 18.551 19.000 0.286 0.000 0.818 174 A HN 0.569 nan 8.150 nan 0.000 0.443 175 L N -0.483 120.690 121.223 -0.083 0.000 2.012 175 L HA -0.178 4.163 4.340 0.001 0.000 0.210 175 L C 2.515 179.260 176.870 -0.208 0.000 1.073 175 L CA 1.469 56.242 54.840 -0.110 0.000 0.748 175 L CB -0.233 41.772 42.059 -0.091 0.000 0.891 175 L HN 0.427 nan 8.230 nan 0.000 0.431 176 L N -1.287 119.743 121.223 -0.323 0.000 2.046 176 L HA -0.208 4.133 4.340 0.001 0.000 0.208 176 L C 2.624 179.049 176.870 -0.741 0.000 1.077 176 L CA 1.256 55.726 54.840 -0.618 0.000 0.747 176 L CB -0.563 41.039 42.059 -0.762 0.000 0.896 176 L HN 0.250 nan 8.230 nan 0.000 0.432 177 S N -0.240 115.161 115.700 -0.498 0.000 2.387 177 S HA -0.168 4.302 4.470 0.001 0.000 0.230 177 S C 1.946 176.412 174.600 -0.223 0.000 1.035 177 S CA 1.187 59.164 58.200 -0.373 0.000 1.014 177 S CB -0.127 62.908 63.200 -0.275 0.000 0.836 177 S HN 0.306 nan 8.310 nan 0.000 0.466 178 K N 1.099 121.399 120.400 -0.167 0.000 2.057 178 K HA 0.076 4.397 4.320 0.001 0.000 0.206 178 K C 2.057 178.621 176.600 -0.061 0.000 1.050 178 K CA 0.674 56.908 56.287 -0.088 0.000 0.935 178 K CB -0.995 31.464 32.500 -0.068 0.000 0.715 178 K HN 0.294 nan 8.250 nan 0.000 0.439 179 L N 0.338 121.501 121.223 -0.099 0.000 2.017 179 L HA -0.161 4.180 4.340 0.001 0.000 0.208 179 L C 2.014 178.970 176.870 0.142 0.000 1.073 179 L CA 1.720 56.557 54.840 -0.005 0.000 0.745 179 L CB -0.475 41.563 42.059 -0.035 0.000 0.894 179 L HN 0.112 nan 8.230 nan 0.000 0.432 180 Y N 0.345 120.581 120.300 -0.107 0.000 2.519 180 Y HA 0.058 4.609 4.550 0.000 0.000 0.287 180 Y C 1.265 177.146 175.900 -0.032 0.000 1.128 180 Y CA -0.159 57.874 58.100 -0.112 0.000 1.282 180 Y CB -0.563 37.683 38.460 -0.358 0.000 1.027 180 Y HN 0.246 nan 8.280 nan 0.000 0.551 181 K N 0.384 120.838 120.400 0.091 0.000 3.160 181 K HA -0.250 4.070 4.320 0.001 0.000 0.280 181 K C -0.588 176.118 176.600 0.176 0.000 1.154 181 K CA 1.198 57.542 56.287 0.096 0.000 0.822 181 K CB -2.605 29.961 32.500 0.110 0.000 1.239 181 K HN 0.738 nan 8.250 nan 0.000 0.489 182 H N -3.292 115.814 119.070 0.060 0.000 2.981 182 H HA 0.461 5.017 4.556 0.001 0.000 0.327 182 H C -0.479 174.799 175.328 -0.085 0.000 1.342 182 H CA -1.342 54.712 56.048 0.011 0.000 1.123 182 H CB 0.886 30.679 29.762 0.052 0.000 1.851 182 H HN -0.074 nan 8.280 nan 0.000 0.531 183 K N 0.435 120.703 120.400 -0.219 0.000 2.493 183 K HA 0.330 4.650 4.320 0.001 0.000 0.207 183 K C 1.342 177.409 176.600 -0.889 0.000 1.033 183 K CA 0.339 56.252 56.287 -0.623 0.000 1.161 183 K CB 0.665 32.702 32.500 -0.772 0.000 0.873 183 K HN 0.589 nan 8.250 nan 0.000 0.491 184 A N 2.567 125.206 122.820 -0.301 0.000 1.903 184 A HA -0.151 4.169 4.320 0.001 0.000 0.219 184 A C -0.589 176.931 177.584 -0.106 0.000 1.191 184 A CA 1.521 53.565 52.037 0.012 0.000 0.638 184 A CB -1.279 17.922 19.000 0.335 0.000 0.823 184 A HN 0.175 nan 8.150 nan 0.000 0.451 185 P HA -0.097 nan 4.420 nan 0.000 0.218 185 P C 1.430 178.583 177.300 -0.245 0.000 1.149 185 P CA 0.826 63.811 63.100 -0.192 0.000 0.817 185 P CB -0.099 31.424 31.700 -0.295 0.000 0.785 186 L N -2.646 118.382 121.223 -0.325 0.000 2.109 186 L HA -0.098 4.242 4.340 0.001 0.000 0.207 186 L C 2.223 179.027 176.870 -0.110 0.000 1.086 186 L CA 1.045 55.709 54.840 -0.294 0.000 0.760 186 L CB -0.803 41.110 42.059 -0.244 0.000 0.910 186 L HN -0.101 nan 8.230 nan 0.000 0.437 187 F N 0.081 120.009 119.950 -0.036 0.000 2.161 187 F HA -0.267 4.260 4.527 0.001 0.000 0.300 187 F C 2.730 178.508 175.800 -0.037 0.000 1.089 187 F CA 1.278 59.273 58.000 -0.008 0.000 1.282 187 F CB -1.060 37.957 39.000 0.029 0.000 1.010 187 F HN 0.141 nan 8.300 nan 0.000 0.485 188 Q N 0.792 120.652 119.800 0.099 0.000 2.083 188 Q HA -0.009 4.332 4.340 0.001 0.000 0.198 188 Q C 2.264 178.227 176.000 -0.061 0.000 0.969 188 Q CA 1.772 57.591 55.803 0.026 0.000 0.838 188 Q CB -0.764 27.977 28.738 0.006 0.000 0.900 188 Q HN 0.259 nan 8.270 nan 0.000 0.436 189 A N 0.760 123.457 122.820 -0.204 0.000 1.903 189 A HA -0.235 4.085 4.320 0.001 0.000 0.219 189 A C 2.202 179.670 177.584 -0.193 0.000 1.191 189 A CA 1.808 53.604 52.037 -0.402 0.000 0.638 189 A CB -1.089 17.298 19.000 -1.023 0.000 0.823 189 A HN 0.484 nan 8.150 nan 0.000 0.451 190 L N -1.302 119.895 121.223 -0.043 0.000 2.013 190 L HA -0.249 4.091 4.340 0.001 0.000 0.212 190 L C 2.760 179.689 176.870 0.098 0.000 1.073 190 L CA 2.018 56.944 54.840 0.143 0.000 0.753 190 L CB -0.431 41.735 42.059 0.179 0.000 0.890 190 L HN 0.472 nan 8.230 nan 0.000 0.432 191 E N -0.465 119.772 120.200 0.061 0.000 2.107 191 E HA -0.145 4.205 4.350 0.001 0.000 0.191 191 E C 2.253 178.874 176.600 0.036 0.000 0.982 191 E CA 1.264 57.692 56.400 0.047 0.000 0.809 191 E CB 0.029 29.754 29.700 0.040 0.000 0.756 191 E HN 0.207 nan 8.360 nan 0.000 0.459 192 S N -0.715 114.996 115.700 0.018 0.000 2.383 192 S HA -0.107 4.363 4.470 0.001 0.000 0.227 192 S C 1.839 176.463 174.600 0.040 0.000 1.026 192 S CA 1.419 59.627 58.200 0.013 0.000 0.981 192 S CB -0.397 62.791 63.200 -0.021 0.000 0.818 192 S HN 0.394 nan 8.310 nan 0.000 0.472 193 T N 2.353 116.954 114.554 0.079 0.000 2.849 193 T HA -0.055 4.295 4.350 0.001 0.000 0.270 193 T C 0.906 175.650 174.700 0.074 0.000 1.066 193 T CA 1.036 63.204 62.100 0.114 0.000 1.130 193 T CB -0.082 68.907 68.868 0.202 0.000 0.864 193 T HN 0.403 nan 8.240 nan 0.000 0.481 198 D N 0.000 120.406 120.400 0.010 0.000 6.856 198 D HA 0.000 4.640 4.640 0.001 0.000 0.175 198 D CA 0.000 54.004 54.000 0.007 0.000 0.868 198 D CB 0.000 40.805 40.800 0.008 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683