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 2v64_1_D DATA FIRST_RESID 8 DATA SEQUENCE EQGITLRGSA EIVAEFFSFG INSILYQRGI YPSETFTRVQ KYGLTLLVTT DATA SEQUENCE DLELIKYLNN VVEQLKDWLY KcSVQKLVVV ISNIESGEVL ERWQFDIEcD DATA SEQUENCE KXXXXXXGSG EKSQKAIQDE IRSVIRQITA TVTFLPLLEV SCSFDLLIYT DATA SEQUENCE DKDLXXXXXX XXXXPQFITN SEEVRLRSFT TTIHKVNS 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.585 176.600 -0.025 0.000 1.382 8 E CA 0.000 56.378 56.400 -0.036 0.000 0.976 8 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 9 Q N -0.132 119.658 119.800 -0.017 0.000 2.282 9 Q HA 0.522 4.862 4.340 0.001 0.000 0.260 9 Q C 0.415 176.414 176.000 -0.002 0.000 0.964 9 Q CA -0.377 55.425 55.803 -0.000 0.000 0.880 9 Q CB 1.994 30.739 28.738 0.012 0.000 1.286 9 Q HN 0.307 nan 8.270 nan 0.000 0.445 10 G N 1.882 110.688 108.800 0.010 0.000 2.486 10 G HA2 0.300 4.261 3.960 0.001 0.000 0.272 10 G HA3 0.300 4.261 3.960 0.001 0.000 0.272 10 G C 0.019 174.933 174.900 0.022 0.000 1.426 10 G CA -0.621 44.474 45.100 -0.008 0.000 1.058 10 G HN 0.582 nan 8.290 nan 0.000 0.531 11 I N 0.339 120.905 120.570 -0.007 0.000 2.441 11 I HA 0.148 4.319 4.170 0.001 0.000 0.287 11 I C 0.323 176.590 176.117 0.249 0.000 1.049 11 I CA -0.106 61.254 61.300 0.100 0.000 1.381 11 I CB 1.212 39.261 38.000 0.081 0.000 1.409 11 I HN 0.167 nan 8.210 nan 0.000 0.523 12 T N 7.703 122.388 114.554 0.217 0.000 2.794 12 T HA 0.406 4.756 4.350 0.001 0.000 0.296 12 T C 0.008 174.878 174.700 0.283 0.000 0.949 12 T CA -0.305 61.932 62.100 0.228 0.000 1.101 12 T CB 0.394 69.356 68.868 0.156 0.000 0.905 12 T HN 0.299 nan 8.240 nan 0.000 0.516 13 L N 5.292 126.697 121.223 0.302 0.000 2.301 13 L HA 0.463 4.804 4.340 0.001 0.000 0.278 13 L C 0.593 177.608 176.870 0.241 0.000 1.022 13 L CA -0.777 54.262 54.840 0.332 0.000 0.854 13 L CB 0.543 42.793 42.059 0.319 0.000 1.226 13 L HN 0.570 nan 8.230 nan 0.000 0.429 14 R N 2.455 123.104 120.500 0.248 0.000 2.393 14 R HA 0.938 5.279 4.340 0.001 0.000 0.310 14 R C -0.167 176.193 176.300 0.101 0.000 0.968 14 R CA -0.339 55.851 56.100 0.151 0.000 0.867 14 R CB 2.045 32.424 30.300 0.132 0.000 1.124 14 R HN 0.594 nan 8.270 nan 0.000 0.450 15 G N 1.151 109.962 108.800 0.018 0.000 2.350 15 G HA2 0.079 4.039 3.960 0.001 0.000 0.276 15 G HA3 0.079 4.039 3.960 0.001 0.000 0.276 15 G C -1.318 173.538 174.900 -0.074 0.000 1.313 15 G CA -0.477 44.589 45.100 -0.056 0.000 0.903 15 G HN 0.769 nan 8.290 nan 0.000 0.490 16 S N 0.078 115.714 115.700 -0.107 0.000 2.632 16 S HA 0.672 5.143 4.470 0.001 0.000 0.271 16 S C 1.781 176.323 174.600 -0.097 0.000 1.260 16 S CA 0.749 58.903 58.200 -0.078 0.000 1.010 16 S CB 1.443 64.605 63.200 -0.064 0.000 0.965 16 S HN 2.191 nan 8.310 nan 0.000 0.534 17 A N 1.476 124.267 122.820 -0.048 0.000 1.873 17 A HA -0.258 4.062 4.320 0.001 0.000 0.219 17 A C 2.010 179.540 177.584 -0.090 0.000 1.269 17 A CA 2.253 54.267 52.037 -0.039 0.000 0.671 17 A CB -1.611 17.406 19.000 0.027 0.000 0.842 17 A HN 0.979 nan 8.150 nan 0.000 0.460 18 E N -1.334 118.818 120.200 -0.081 0.000 2.113 18 E HA -0.275 4.075 4.350 0.001 0.000 0.210 18 E C 1.901 178.394 176.600 -0.179 0.000 1.040 18 E CA 1.683 58.020 56.400 -0.105 0.000 0.847 18 E CB -0.355 29.302 29.700 -0.072 0.000 0.755 18 E HN 0.553 nan 8.360 nan 0.000 0.459 19 I N 0.142 120.559 120.570 -0.255 0.000 2.252 19 I HA -0.214 3.956 4.170 0.001 0.000 0.245 19 I C 2.189 177.860 176.117 -0.743 0.000 1.102 19 I CA 0.896 61.886 61.300 -0.518 0.000 1.385 19 I CB -0.168 37.490 38.000 -0.571 0.000 1.064 19 I HN -0.049 nan 8.210 nan 0.000 0.414 20 V N 0.605 120.253 119.914 -0.444 0.000 2.343 20 V HA -0.291 3.829 4.120 0.001 0.000 0.247 20 V C 2.662 178.682 176.094 -0.123 0.000 1.051 20 V CA 1.761 63.907 62.300 -0.257 0.000 1.036 20 V CB -1.286 30.475 31.823 -0.104 0.000 0.654 20 V HN 0.518 nan 8.190 nan 0.000 0.451 21 A N -0.482 122.259 122.820 -0.133 0.000 1.883 21 A HA -0.306 4.014 4.320 0.001 0.000 0.217 21 A C 2.272 179.813 177.584 -0.072 0.000 1.186 21 A CA 2.195 54.186 52.037 -0.076 0.000 0.624 21 A CB -0.561 18.374 19.000 -0.109 0.000 0.822 21 A HN 0.628 nan 8.150 nan 0.000 0.444 22 E N -1.183 118.905 120.200 -0.187 0.000 2.051 22 E HA -0.183 4.167 4.350 0.001 0.000 0.192 22 E C 1.752 178.177 176.600 -0.292 0.000 0.991 22 E CA 1.313 57.518 56.400 -0.326 0.000 0.799 22 E CB -0.230 29.304 29.700 -0.277 0.000 0.748 22 E HN 0.528 nan 8.360 nan 0.000 0.449 23 F N 0.228 120.055 119.950 -0.206 0.000 2.095 23 F HA -0.186 4.342 4.527 0.001 0.000 0.298 23 F C 2.238 177.986 175.800 -0.086 0.000 1.104 23 F CA 0.889 58.855 58.000 -0.056 0.000 1.232 23 F CB -1.353 37.665 39.000 0.029 0.000 0.987 23 F HN 0.149 nan 8.300 nan 0.000 0.475 24 F N 0.496 120.410 119.950 -0.061 0.000 2.126 24 F HA -0.243 4.285 4.527 0.001 0.000 0.299 24 F C 2.757 178.461 175.800 -0.161 0.000 1.096 24 F CA 1.719 59.567 58.000 -0.253 0.000 1.255 24 F CB -0.794 38.079 39.000 -0.212 0.000 0.997 24 F HN -0.035 nan 8.300 nan 0.000 0.479 25 S N -0.174 115.438 115.700 -0.147 0.000 2.356 25 S HA -0.213 4.258 4.470 0.001 0.000 0.223 25 S C 2.238 176.790 174.600 -0.081 0.000 1.032 25 S CA 1.677 59.760 58.200 -0.194 0.000 1.005 25 S CB -0.859 62.210 63.200 -0.219 0.000 0.867 25 S HN 0.468 nan 8.310 nan 0.000 0.449 26 F N 1.289 121.229 119.950 -0.016 0.000 2.171 26 F HA 0.029 4.556 4.527 0.000 0.000 0.300 26 F C 2.741 178.504 175.800 -0.062 0.000 1.090 26 F CA 0.366 58.361 58.000 -0.008 0.000 1.293 26 F CB -0.743 38.282 39.000 0.042 0.000 1.013 26 F HN 0.402 nan 8.300 nan 0.000 0.486 27 G N 0.528 109.370 108.800 0.071 0.000 2.433 27 G HA2 -0.269 3.691 3.960 0.001 0.000 0.216 27 G HA3 -0.269 3.691 3.960 0.001 0.000 0.216 27 G C 1.604 176.459 174.900 -0.074 0.000 1.186 27 G CA 0.718 45.817 45.100 -0.001 0.000 0.779 27 G HN 0.410 nan 8.290 nan 0.000 0.543 28 I N 0.359 120.764 120.570 -0.276 0.000 2.454 28 I HA -0.154 4.017 4.170 0.001 0.000 0.254 28 I C 2.355 178.457 176.117 -0.025 0.000 1.156 28 I CA 0.909 62.091 61.300 -0.197 0.000 1.433 28 I CB -0.157 37.611 38.000 -0.387 0.000 1.082 28 I HN 0.126 nan 8.210 nan 0.000 0.432 29 N N 0.139 118.855 118.700 0.026 0.000 2.084 29 N HA -0.199 4.542 4.740 0.001 0.000 0.190 29 N C 1.974 177.560 175.510 0.127 0.000 1.030 29 N CA 1.653 54.803 53.050 0.167 0.000 0.849 29 N CB -0.118 38.495 38.487 0.210 0.000 1.012 29 N HN 0.282 nan 8.380 nan 0.000 0.423 30 S N 0.932 116.654 115.700 0.037 0.000 2.370 30 S HA -0.040 4.430 4.470 0.001 0.000 0.226 30 S C 2.094 176.653 174.600 -0.069 0.000 1.033 30 S CA 0.743 58.933 58.200 -0.017 0.000 1.011 30 S CB -0.136 63.061 63.200 -0.005 0.000 0.852 30 S HN 0.216 nan 8.310 nan 0.000 0.457 31 I N 1.050 121.530 120.570 -0.149 0.000 2.202 31 I HA -0.175 3.995 4.170 0.001 0.000 0.242 31 I C 2.179 178.237 176.117 -0.099 0.000 1.091 31 I CA 0.990 62.107 61.300 -0.305 0.000 1.368 31 I CB -0.364 37.250 38.000 -0.644 0.000 1.058 31 I HN 0.283 nan 8.210 nan 0.000 0.410 32 L N -0.394 120.842 121.223 0.023 0.000 2.013 32 L HA -0.294 4.047 4.340 0.001 0.000 0.212 32 L C 2.715 179.638 176.870 0.089 0.000 1.073 32 L CA 1.807 56.736 54.840 0.148 0.000 0.753 32 L CB -0.800 41.424 42.059 0.276 0.000 0.890 32 L HN 0.311 nan 8.230 nan 0.000 0.432 33 Y N 0.574 120.667 120.300 -0.345 0.000 2.130 33 Y HA -0.234 4.317 4.550 0.002 0.000 0.287 33 Y C 2.760 178.470 175.900 -0.316 0.000 1.124 33 Y CA 1.488 59.139 58.100 -0.748 0.000 1.118 33 Y CB -0.357 37.241 38.460 -1.438 0.000 0.994 33 Y HN 0.111 nan 8.280 nan 0.000 0.497 34 Q N -0.153 119.428 119.800 -0.365 0.000 2.096 34 Q HA -0.196 4.144 4.340 0.001 0.000 0.204 34 Q C 1.982 177.846 176.000 -0.227 0.000 0.982 34 Q CA 1.489 57.096 55.803 -0.327 0.000 0.850 34 Q CB -0.159 28.527 28.738 -0.087 0.000 0.901 34 Q HN 0.344 nan 8.270 nan 0.000 0.422 35 R N -0.665 119.776 120.500 -0.098 0.000 2.323 35 R HA 0.030 4.370 4.340 0.001 0.000 0.198 35 R C 1.157 177.448 176.300 -0.015 0.000 0.988 35 R CA 0.819 56.922 56.100 0.004 0.000 1.041 35 R CB 0.008 30.386 30.300 0.129 0.000 0.926 35 R HN 0.500 nan 8.270 nan 0.000 0.476 36 G N 1.264 110.013 108.800 -0.085 0.000 2.148 36 G HA2 -0.247 3.713 3.960 0.001 0.000 0.254 36 G HA3 -0.247 3.713 3.960 0.001 0.000 0.254 36 G C 0.899 175.833 174.900 0.055 0.000 0.981 36 G CA 0.265 45.343 45.100 -0.038 0.000 0.670 36 G HN 0.227 nan 8.290 nan 0.000 0.528 37 I N -1.109 119.530 120.570 0.115 0.000 2.264 37 I HA 0.009 4.180 4.170 0.001 0.000 0.248 37 I C 1.319 177.521 176.117 0.142 0.000 1.111 37 I CA 0.917 62.304 61.300 0.146 0.000 1.382 37 I CB -0.988 37.131 38.000 0.199 0.000 1.060 37 I HN 0.320 nan 8.210 nan 0.000 0.418 38 Y N -0.176 120.219 120.300 0.159 0.000 2.562 38 Y HA 0.448 4.998 4.550 0.000 0.000 0.343 38 Y C -2.118 173.941 175.900 0.265 0.000 1.025 38 Y CA -2.482 55.743 58.100 0.208 0.000 1.082 38 Y CB 1.439 40.060 38.460 0.268 0.000 1.264 38 Y HN -0.184 nan 8.280 nan 0.000 0.478 39 P HA 0.144 nan 4.420 nan 0.000 0.274 39 P C 0.153 177.715 177.300 0.436 0.000 1.231 39 P CA 0.177 63.438 63.100 0.268 0.000 0.790 39 P CB 1.027 32.823 31.700 0.159 0.000 0.951 40 S N 0.960 116.859 115.700 0.333 0.000 2.370 40 S HA -0.175 4.295 4.470 0.001 0.000 0.226 40 S C 1.254 176.087 174.600 0.388 0.000 1.033 40 S CA 1.504 59.968 58.200 0.440 0.000 1.011 40 S CB -0.723 62.645 63.200 0.280 0.000 0.852 40 S HN 0.576 nan 8.310 nan 0.000 0.457 41 E N 0.535 120.878 120.200 0.238 0.000 2.463 41 E HA -0.035 4.316 4.350 0.001 0.000 0.201 41 E C 1.537 178.217 176.600 0.134 0.000 1.045 41 E CA 0.764 57.257 56.400 0.156 0.000 0.872 41 E CB -0.342 29.419 29.700 0.102 0.000 0.797 41 E HN 0.273 nan 8.360 nan 0.000 0.538 42 T N -0.210 114.452 114.554 0.180 0.000 3.081 42 T HA 0.168 4.519 4.350 0.001 0.000 0.250 42 T C -0.205 174.340 174.700 -0.257 0.000 1.100 42 T CA 0.117 62.207 62.100 -0.016 0.000 1.038 42 T CB 0.028 68.903 68.868 0.011 0.000 0.962 42 T HN -0.032 nan 8.240 nan 0.000 0.516 43 F N 0.462 120.438 119.950 0.043 0.000 2.557 43 F HA 0.686 5.214 4.527 0.002 0.000 0.336 43 F C 0.585 176.337 175.800 -0.079 0.000 1.058 43 F CA -0.906 57.068 58.000 -0.044 0.000 0.988 43 F CB 1.731 40.659 39.000 -0.121 0.000 1.275 43 F HN -0.294 nan 8.300 nan 0.000 0.488 44 T N -0.018 114.586 114.554 0.084 0.000 2.840 44 T HA 0.440 4.790 4.350 0.001 0.000 0.317 44 T C -1.127 173.553 174.700 -0.034 0.000 1.401 44 T CA -0.870 61.232 62.100 0.003 0.000 1.028 44 T CB 1.104 69.964 68.868 -0.013 0.000 1.317 44 T HN 0.541 nan 8.240 nan 0.000 0.495 45 R N 1.124 121.590 120.500 -0.056 0.000 2.490 45 R HA 0.679 5.019 4.340 0.001 0.000 0.278 45 R C -0.352 175.910 176.300 -0.064 0.000 1.069 45 R CA -0.656 55.400 56.100 -0.075 0.000 1.080 45 R CB 1.122 31.378 30.300 -0.074 0.000 1.030 45 R HN 0.525 nan 8.270 nan 0.000 0.491 46 V N -1.281 118.584 119.914 -0.081 0.000 3.147 46 V HA 0.408 4.528 4.120 0.001 0.000 0.306 46 V C -1.179 174.858 176.094 -0.095 0.000 1.209 46 V CA -1.291 60.965 62.300 -0.073 0.000 1.023 46 V CB 2.390 34.177 31.823 -0.060 0.000 1.059 46 V HN 0.512 nan 8.190 nan 0.000 0.435 47 Q N 1.689 121.440 119.800 -0.082 0.000 2.235 47 Q HA 0.803 5.143 4.340 0.001 0.000 0.256 47 Q C -0.848 175.086 176.000 -0.110 0.000 0.951 47 Q CA -0.506 55.245 55.803 -0.088 0.000 0.890 47 Q CB 2.051 30.750 28.738 -0.065 0.000 1.279 47 Q HN 0.853 nan 8.270 nan 0.000 0.444 48 K N 0.672 120.999 120.400 -0.123 0.000 2.600 48 K HA 0.177 4.498 4.320 0.001 0.000 0.262 48 K C -1.461 175.081 176.600 -0.097 0.000 0.935 48 K CA -0.375 55.789 56.287 -0.205 0.000 0.866 48 K CB 0.335 32.737 32.500 -0.162 0.000 1.354 48 K HN 0.569 nan 8.250 nan 0.000 0.419 49 Y N 2.018 122.346 120.300 0.047 0.000 3.978 49 Y HA -0.310 4.240 4.550 0.001 0.000 0.219 49 Y C 1.217 177.128 175.900 0.019 0.000 1.153 49 Y CA 1.381 59.513 58.100 0.053 0.000 1.718 49 Y CB -1.561 36.957 38.460 0.097 0.000 1.541 49 Y HN 1.112 nan 8.280 nan 0.000 0.640 50 G N -0.856 107.989 108.800 0.074 0.000 2.162 50 G HA2 -0.309 3.651 3.960 0.001 0.000 0.260 50 G HA3 -0.309 3.651 3.960 0.001 0.000 0.260 50 G C 0.040 174.955 174.900 0.024 0.000 0.976 50 G CA 0.438 45.564 45.100 0.043 0.000 0.655 50 G HN 0.466 nan 8.290 nan 0.000 0.533 51 L N -0.489 120.744 121.223 0.017 0.000 2.298 51 L HA 0.768 5.109 4.340 0.001 0.000 0.268 51 L C 0.356 177.184 176.870 -0.070 0.000 1.010 51 L CA -1.005 53.821 54.840 -0.024 0.000 0.812 51 L CB 1.912 43.954 42.059 -0.027 0.000 1.331 51 L HN 0.050 nan 8.230 nan 0.000 0.450 52 T N 2.027 116.528 114.554 -0.088 0.000 2.797 52 T HA 0.702 5.053 4.350 0.001 0.000 0.279 52 T C -0.484 174.122 174.700 -0.157 0.000 0.991 52 T CA -0.384 61.651 62.100 -0.109 0.000 0.979 52 T CB 1.143 69.961 68.868 -0.083 0.000 0.943 52 T HN 0.224 nan 8.240 nan 0.000 0.444 53 L N 2.867 123.971 121.223 -0.198 0.000 2.371 53 L HA 0.626 4.966 4.340 0.001 0.000 0.262 53 L C -0.759 176.004 176.870 -0.179 0.000 1.006 53 L CA -1.197 53.493 54.840 -0.250 0.000 0.818 53 L CB 1.843 43.617 42.059 -0.475 0.000 1.354 53 L HN 0.351 nan 8.230 nan 0.000 0.415 54 L N 3.205 124.331 121.223 -0.163 0.000 2.289 54 L HA 0.750 5.090 4.340 0.001 0.000 0.285 54 L C -0.351 176.537 176.870 0.031 0.000 1.049 54 L CA -0.860 53.898 54.840 -0.137 0.000 0.804 54 L CB 1.556 43.398 42.059 -0.362 0.000 1.195 54 L HN 0.427 nan 8.230 nan 0.000 0.428 55 V N -0.719 119.273 119.914 0.130 0.000 3.049 55 V HA 0.538 4.658 4.120 0.001 0.000 0.309 55 V C -0.123 176.015 176.094 0.072 0.000 1.148 55 V CA -0.658 61.750 62.300 0.179 0.000 0.990 55 V CB 1.806 33.682 31.823 0.088 0.000 1.039 55 V HN 0.733 nan 8.190 nan 0.000 0.430 56 T N 1.317 115.765 114.554 -0.177 0.000 2.802 56 T HA 0.405 4.755 4.350 0.001 0.000 0.305 56 T C 1.003 175.502 174.700 -0.334 0.000 1.053 56 T CA 0.815 62.534 62.100 -0.635 0.000 1.058 56 T CB 0.810 69.262 68.868 -0.694 0.000 0.988 56 T HN 1.628 nan 8.240 nan 0.000 0.539 57 T N -0.374 113.979 114.554 -0.334 0.000 3.144 57 T HA 0.244 4.595 4.350 0.001 0.000 0.290 57 T C -0.047 174.554 174.700 -0.164 0.000 0.966 57 T CA -0.422 61.568 62.100 -0.183 0.000 0.907 57 T CB -0.055 68.740 68.868 -0.121 0.000 1.152 57 T HN 0.558 nan 8.240 nan 0.000 0.532 58 D N 1.472 121.738 120.400 -0.223 0.000 2.352 58 D HA 0.307 4.948 4.640 0.001 0.000 0.245 58 D C 1.293 177.513 176.300 -0.133 0.000 1.224 58 D CA -0.562 53.354 54.000 -0.140 0.000 0.879 58 D CB 0.597 41.322 40.800 -0.124 0.000 1.057 58 D HN -0.078 nan 8.370 nan 0.000 0.491 59 L N 4.047 125.217 121.223 -0.088 0.000 2.010 59 L HA -0.250 4.091 4.340 0.001 0.000 0.219 59 L C 2.006 178.814 176.870 -0.104 0.000 1.077 59 L CA 1.838 56.627 54.840 -0.086 0.000 0.773 59 L CB -0.473 41.552 42.059 -0.056 0.000 0.892 59 L HN 0.555 nan 8.230 nan 0.000 0.436 60 E N -0.859 119.295 120.200 -0.077 0.000 2.033 60 E HA -0.286 4.064 4.350 0.001 0.000 0.199 60 E C 2.191 178.631 176.600 -0.266 0.000 1.011 60 E CA 1.653 57.987 56.400 -0.110 0.000 0.815 60 E CB -0.981 28.728 29.700 0.015 0.000 0.755 60 E HN 0.414 nan 8.360 nan 0.000 0.451 61 L N 1.172 122.251 121.223 -0.239 0.000 2.127 61 L HA -0.121 4.219 4.340 0.001 0.000 0.211 61 L C 2.228 178.929 176.870 -0.282 0.000 1.089 61 L CA 1.301 55.930 54.840 -0.353 0.000 0.757 61 L CB -0.385 41.456 42.059 -0.364 0.000 0.899 61 L HN 0.080 nan 8.230 nan 0.000 0.434 62 I N -0.734 119.702 120.570 -0.222 0.000 2.163 62 I HA -0.307 3.864 4.170 0.001 0.000 0.240 62 I C 2.416 178.435 176.117 -0.162 0.000 1.081 62 I CA 1.406 62.601 61.300 -0.175 0.000 1.353 62 I CB -0.429 37.485 38.000 -0.144 0.000 1.054 62 I HN 0.202 nan 8.210 nan 0.000 0.407 63 K N 0.116 120.422 120.400 -0.158 0.000 2.032 63 K HA -0.259 4.062 4.320 0.001 0.000 0.209 63 K C 2.199 178.687 176.600 -0.186 0.000 1.048 63 K CA 1.929 58.126 56.287 -0.150 0.000 0.927 63 K CB -0.496 31.928 32.500 -0.126 0.000 0.712 63 K HN 0.232 nan 8.250 nan 0.000 0.441 64 Y N 1.797 121.864 120.300 -0.388 0.000 2.070 64 Y HA -0.253 4.298 4.550 0.001 0.000 0.280 64 Y C 1.886 177.558 175.900 -0.379 0.000 1.148 64 Y CA 1.582 59.398 58.100 -0.473 0.000 1.125 64 Y CB -0.326 37.616 38.460 -0.862 0.000 0.975 64 Y HN -0.060 nan 8.280 nan 0.000 0.492 65 L N 0.310 121.391 121.223 -0.236 0.000 2.127 65 L HA -0.303 4.038 4.340 0.001 0.000 0.211 65 L C 2.147 178.879 176.870 -0.229 0.000 1.089 65 L CA 1.823 56.534 54.840 -0.215 0.000 0.757 65 L CB -0.788 41.219 42.059 -0.086 0.000 0.899 65 L HN 0.437 nan 8.230 nan 0.000 0.434 66 N N 0.026 118.596 118.700 -0.217 0.000 2.069 66 N HA -0.205 4.536 4.740 0.001 0.000 0.191 66 N C 1.562 176.930 175.510 -0.236 0.000 1.031 66 N CA 1.385 54.320 53.050 -0.192 0.000 0.852 66 N CB -0.138 38.249 38.487 -0.166 0.000 1.018 66 N HN 0.451 nan 8.380 nan 0.000 0.423 67 N N 0.359 118.878 118.700 -0.302 0.000 2.120 67 N HA -0.143 4.597 4.740 0.001 0.000 0.188 67 N C 2.039 177.335 175.510 -0.357 0.000 1.024 67 N CA 1.230 54.088 53.050 -0.320 0.000 0.852 67 N CB 0.024 38.293 38.487 -0.363 0.000 1.003 67 N HN 0.131 nan 8.380 nan 0.000 0.424 68 V N -0.483 119.174 119.914 -0.429 0.000 2.453 68 V HA -0.064 4.056 4.120 0.001 0.000 0.247 68 V C 1.990 177.927 176.094 -0.261 0.000 1.048 68 V CA 1.208 63.300 62.300 -0.346 0.000 1.049 68 V CB -0.439 31.206 31.823 -0.297 0.000 0.672 68 V HN 0.007 nan 8.190 nan 0.000 0.457 69 V N 0.489 120.289 119.914 -0.190 0.000 2.515 69 V HA -0.160 3.961 4.120 0.001 0.000 0.250 69 V C 2.745 178.717 176.094 -0.204 0.000 1.058 69 V CA 2.344 64.564 62.300 -0.134 0.000 1.064 69 V CB -0.700 31.076 31.823 -0.078 0.000 0.675 69 V HN 0.587 nan 8.190 nan 0.000 0.461 70 E N -0.182 119.875 120.200 -0.238 0.000 2.072 70 E HA -0.186 4.164 4.350 0.001 0.000 0.190 70 E C 2.174 178.570 176.600 -0.340 0.000 0.982 70 E CA 0.875 57.128 56.400 -0.245 0.000 0.803 70 E CB -0.255 29.312 29.700 -0.221 0.000 0.755 70 E HN 0.545 nan 8.360 nan 0.000 0.453 71 Q N -0.113 119.416 119.800 -0.451 0.000 2.224 71 Q HA -0.080 4.260 4.340 0.001 0.000 0.203 71 Q C 1.848 177.246 176.000 -1.003 0.000 0.970 71 Q CA 0.805 56.162 55.803 -0.744 0.000 0.865 71 Q CB -0.260 27.983 28.738 -0.826 0.000 0.922 71 Q HN 0.294 nan 8.270 nan 0.000 0.445 72 L N 0.252 121.102 121.223 -0.623 0.000 2.056 72 L HA -0.085 4.255 4.340 0.001 0.000 0.207 72 L C 1.963 178.695 176.870 -0.230 0.000 1.078 72 L CA 1.819 56.429 54.840 -0.383 0.000 0.749 72 L CB -0.441 41.474 42.059 -0.240 0.000 0.901 72 L HN 0.110 nan 8.230 nan 0.000 0.433 73 K N -0.557 119.706 120.400 -0.228 0.000 2.044 73 K HA -0.212 4.109 4.320 0.001 0.000 0.210 73 K C 1.762 178.308 176.600 -0.090 0.000 1.049 73 K CA 1.829 58.036 56.287 -0.133 0.000 0.927 73 K CB -0.178 32.233 32.500 -0.148 0.000 0.713 73 K HN 0.365 nan 8.250 nan 0.000 0.443 74 D N -0.345 119.927 120.400 -0.214 0.000 2.092 74 D HA -0.193 4.447 4.640 0.001 0.000 0.193 74 D C 1.732 178.109 176.300 0.128 0.000 0.994 74 D CA 0.993 54.904 54.000 -0.149 0.000 0.828 74 D CB -0.285 40.353 40.800 -0.269 0.000 0.963 74 D HN 0.325 nan 8.370 nan 0.000 0.450 75 W N 0.847 122.158 121.300 0.018 0.000 2.374 75 W HA 0.039 4.699 4.660 0.000 0.000 0.288 75 W C 2.270 178.820 176.519 0.052 0.000 1.218 75 W CA 0.112 57.478 57.345 0.035 0.000 1.245 75 W CB -1.155 28.306 29.460 0.002 0.000 1.126 75 W HN 0.058 nan 8.180 nan 0.000 0.545 76 L N -0.959 120.414 121.223 0.251 0.000 2.156 76 L HA -0.207 4.133 4.340 0.001 0.000 0.208 76 L C 2.412 179.375 176.870 0.155 0.000 1.095 76 L CA 1.087 56.018 54.840 0.152 0.000 0.770 76 L CB -1.113 40.988 42.059 0.070 0.000 0.914 76 L HN -0.087 nan 8.230 nan 0.000 0.439 77 Y N 1.256 121.575 120.300 0.031 0.000 2.446 77 Y HA -0.241 4.309 4.550 0.001 0.000 0.287 77 Y C 1.556 177.472 175.900 0.027 0.000 1.159 77 Y CA 1.447 59.555 58.100 0.014 0.000 1.297 77 Y CB -0.049 38.414 38.460 0.006 0.000 0.974 77 Y HN 0.043 nan 8.280 nan 0.000 0.557 78 K N -0.850 119.575 120.400 0.040 0.000 2.536 78 K HA 0.245 4.565 4.320 0.001 0.000 0.203 78 K C -0.228 176.374 176.600 0.003 0.000 1.063 78 K CA 0.380 56.631 56.287 -0.059 0.000 1.063 78 K CB 0.064 32.585 32.500 0.035 0.000 0.843 78 K HN 0.172 nan 8.250 nan 0.000 0.521 79 c N 1.501 120.120 118.600 0.033 0.000 3.690 79 c HA -0.115 4.456 4.570 0.001 0.000 0.295 79 c C 1.053 175.169 174.090 0.043 0.000 1.283 79 c CA 0.291 56.642 56.329 0.037 0.000 2.212 79 c CB -2.793 39.721 42.510 0.006 0.000 1.407 79 c HN 0.479 nan 8.230 nan 0.000 0.595 80 S N -1.325 114.418 115.700 0.071 0.000 2.578 80 S HA 0.312 4.782 4.470 0.001 0.000 0.231 80 S C 0.379 174.988 174.600 0.015 0.000 0.994 80 S CA 0.486 58.704 58.200 0.029 0.000 0.956 80 S CB 0.749 63.952 63.200 0.005 0.000 0.870 80 S HN 1.090 nan 8.310 nan 0.000 0.494 81 V N 1.428 121.379 119.914 0.061 0.000 2.447 81 V HA 0.442 4.562 4.120 0.001 0.000 0.292 81 V C 0.084 176.230 176.094 0.088 0.000 1.021 81 V CA -0.560 61.782 62.300 0.070 0.000 0.850 81 V CB 1.775 33.663 31.823 0.107 0.000 1.005 81 V HN 0.063 nan 8.190 nan 0.000 0.426 82 Q N 4.521 124.381 119.800 0.101 0.000 2.049 82 Q HA 0.156 4.496 4.340 0.001 0.000 0.198 82 Q C 0.532 176.616 176.000 0.140 0.000 0.971 82 Q CA 1.846 57.710 55.803 0.102 0.000 0.833 82 Q CB 0.064 28.849 28.738 0.078 0.000 0.896 82 Q HN 0.890 nan 8.270 nan 0.000 0.434 83 K N -0.786 119.738 120.400 0.207 0.000 2.508 83 K HA 0.541 4.862 4.320 0.001 0.000 0.260 83 K C -1.366 175.381 176.600 0.246 0.000 0.949 83 K CA -0.645 55.791 56.287 0.248 0.000 0.834 83 K CB 1.476 34.143 32.500 0.278 0.000 1.365 83 K HN -0.065 nan 8.250 nan 0.000 0.437 84 L N 1.770 123.134 121.223 0.236 0.000 2.322 84 L HA 0.552 4.893 4.340 0.001 0.000 0.281 84 L C -0.951 176.100 176.870 0.301 0.000 1.014 84 L CA -1.275 53.669 54.840 0.174 0.000 0.815 84 L CB 2.025 44.100 42.059 0.026 0.000 1.247 84 L HN 0.379 nan 8.230 nan 0.000 0.421 85 V N 3.903 123.922 119.914 0.175 0.000 2.531 85 V HA 0.385 4.505 4.120 0.001 0.000 0.301 85 V C -0.240 175.941 176.094 0.145 0.000 1.034 85 V CA -0.661 61.746 62.300 0.179 0.000 0.865 85 V CB 2.484 34.354 31.823 0.078 0.000 0.995 85 V HN 0.395 nan 8.190 nan 0.000 0.424 86 V N 5.751 125.777 119.914 0.186 0.000 2.350 86 V HA 0.364 4.484 4.120 0.001 0.000 0.276 86 V C -0.115 175.922 176.094 -0.096 0.000 1.028 86 V CA -0.442 61.851 62.300 -0.012 0.000 0.860 86 V CB 1.723 33.526 31.823 -0.032 0.000 0.990 86 V HN 0.624 nan 8.190 nan 0.000 0.453 87 V N 7.128 126.920 119.914 -0.203 0.000 2.275 87 V HA 0.413 4.533 4.120 0.001 0.000 0.272 87 V C 0.148 176.127 176.094 -0.192 0.000 1.028 87 V CA -0.326 61.888 62.300 -0.142 0.000 0.810 87 V CB 0.786 32.559 31.823 -0.083 0.000 1.043 87 V HN 0.651 nan 8.190 nan 0.000 0.453 88 I N 4.546 125.028 120.570 -0.147 0.000 2.441 88 I HA 0.509 4.679 4.170 0.001 0.000 0.287 88 I C 0.473 176.586 176.117 -0.006 0.000 1.049 88 I CA 0.496 61.759 61.300 -0.062 0.000 1.381 88 I CB 1.290 39.327 38.000 0.062 0.000 1.409 88 I HN 0.733 nan 8.210 nan 0.000 0.523 89 S N 4.214 119.923 115.700 0.016 0.000 2.550 89 S HA 0.272 4.742 4.470 0.001 0.000 0.270 89 S C -0.730 173.885 174.600 0.024 0.000 1.145 89 S CA -1.113 57.095 58.200 0.014 0.000 0.852 89 S CB 1.557 64.758 63.200 0.002 0.000 1.119 89 S HN 0.633 nan 8.310 nan 0.000 0.465 90 N N 0.923 119.634 118.700 0.018 0.000 2.386 90 N HA -0.042 4.698 4.740 0.001 0.000 0.273 90 N C 0.906 176.423 175.510 0.013 0.000 1.331 90 N CA -0.153 52.906 53.050 0.016 0.000 0.891 90 N CB 0.204 38.697 38.487 0.010 0.000 1.139 90 N HN 0.729 nan 8.380 nan 0.000 0.487 91 I N 4.088 124.665 120.570 0.012 0.000 2.248 91 I HA -0.257 3.913 4.170 0.001 0.000 0.248 91 I C 1.807 177.926 176.117 0.004 0.000 1.107 91 I CA 1.670 62.974 61.300 0.006 0.000 1.373 91 I CB 0.025 38.023 38.000 -0.003 0.000 1.055 91 I HN 0.576 nan 8.210 nan 0.000 0.418 92 E N -0.193 120.009 120.200 0.003 0.000 2.042 92 E HA -0.081 4.269 4.350 0.001 0.000 0.189 92 E C 2.394 178.997 176.600 0.004 0.000 0.974 92 E CA 1.501 57.902 56.400 0.002 0.000 0.806 92 E CB -0.637 29.063 29.700 0.000 0.000 0.769 92 E HN 0.627 nan 8.360 nan 0.000 0.451 93 S N -0.855 114.847 115.700 0.005 0.000 2.362 93 S HA 0.096 4.567 4.470 0.001 0.000 0.221 93 S C 1.753 176.357 174.600 0.006 0.000 1.032 93 S CA 1.430 59.633 58.200 0.005 0.000 0.973 93 S CB 0.250 63.452 63.200 0.004 0.000 0.849 93 S HN 0.354 nan 8.310 nan 0.000 0.465 94 G N 0.851 109.655 108.800 0.007 0.000 2.231 94 G HA2 -0.222 3.738 3.960 0.001 0.000 0.206 94 G HA3 -0.222 3.738 3.960 0.001 0.000 0.206 94 G C -0.133 174.770 174.900 0.006 0.000 0.996 94 G CA 0.099 45.204 45.100 0.009 0.000 0.645 94 G HN 0.758 nan 8.290 nan 0.000 0.498 95 E N 1.112 121.315 120.200 0.004 0.000 2.529 95 E HA 0.304 4.654 4.350 0.001 0.000 0.259 95 E C 0.409 177.008 176.600 -0.001 0.000 0.966 95 E CA -0.154 56.246 56.400 0.000 0.000 0.937 95 E CB 0.553 30.253 29.700 0.000 0.000 0.923 95 E HN 0.145 nan 8.360 nan 0.000 0.468 96 V N 6.958 126.868 119.914 -0.007 0.000 2.508 96 V HA -0.017 4.103 4.120 0.001 0.000 0.281 96 V C 1.189 177.273 176.094 -0.016 0.000 1.041 96 V CA 0.179 62.471 62.300 -0.014 0.000 1.016 96 V CB 1.087 32.896 31.823 -0.022 0.000 0.984 96 V HN 0.748 nan 8.190 nan 0.000 0.478 97 L N 4.087 125.303 121.223 -0.010 0.000 2.408 97 L HA 0.343 4.684 4.340 0.001 0.000 0.215 97 L C 0.807 177.661 176.870 -0.027 0.000 1.081 97 L CA 0.452 55.289 54.840 -0.006 0.000 0.840 97 L CB 0.102 42.174 42.059 0.022 0.000 1.002 97 L HN 0.877 nan 8.230 nan 0.000 0.468 98 E N -0.473 119.700 120.200 -0.045 0.000 2.389 98 E HA 0.357 4.707 4.350 0.001 0.000 0.281 98 E C -1.167 175.347 176.600 -0.143 0.000 1.111 98 E CA -0.899 55.429 56.400 -0.120 0.000 0.869 98 E CB 1.376 31.000 29.700 -0.128 0.000 1.259 98 E HN -0.043 nan 8.360 nan 0.000 0.434 99 R N 1.231 121.571 120.500 -0.268 0.000 2.514 99 R HA 0.327 4.668 4.340 0.001 0.000 0.296 99 R C -1.563 174.539 176.300 -0.331 0.000 1.012 99 R CA -0.628 55.355 56.100 -0.194 0.000 0.897 99 R CB 1.419 31.648 30.300 -0.119 0.000 1.184 99 R HN 0.478 nan 8.270 nan 0.000 0.440 100 W N 2.679 123.928 121.300 -0.086 0.000 2.335 100 W HA 0.313 4.974 4.660 0.002 0.000 0.307 100 W C 0.269 176.711 176.519 -0.129 0.000 1.117 100 W CA -0.370 56.895 57.345 -0.132 0.000 1.228 100 W CB 1.246 30.660 29.460 -0.078 0.000 1.240 100 W HN 0.311 nan 8.180 nan 0.000 0.468 101 Q N 3.282 123.047 119.800 -0.059 0.000 2.348 101 Q HA 0.436 4.777 4.340 0.001 0.000 0.265 101 Q C -1.619 174.321 176.000 -0.100 0.000 0.998 101 Q CA -0.666 55.136 55.803 -0.002 0.000 0.831 101 Q CB 0.767 29.512 28.738 0.011 0.000 1.251 101 Q HN 0.393 nan 8.270 nan 0.000 0.456 102 F N 2.928 123.027 119.950 0.249 0.000 2.375 102 F HA 0.296 4.825 4.527 0.002 0.000 0.361 102 F C -0.223 175.688 175.800 0.187 0.000 1.117 102 F CA -0.794 57.353 58.000 0.245 0.000 1.037 102 F CB 1.249 40.449 39.000 0.333 0.000 1.192 102 F HN 0.442 nan 8.300 nan 0.000 0.452 103 D N 4.491 125.078 120.400 0.312 0.000 2.308 103 D HA 0.346 4.987 4.640 0.001 0.000 0.251 103 D C 0.176 176.607 176.300 0.219 0.000 1.127 103 D CA 0.177 54.307 54.000 0.218 0.000 0.876 103 D CB 1.431 42.320 40.800 0.148 0.000 1.176 103 D HN 0.300 nan 8.370 nan 0.000 0.446 104 I N 1.153 121.825 120.570 0.170 0.000 2.498 104 I HA 0.228 4.398 4.170 0.001 0.000 0.301 104 I C 0.627 176.806 176.117 0.103 0.000 0.984 104 I CA -0.458 60.925 61.300 0.138 0.000 1.204 104 I CB 1.337 39.403 38.000 0.111 0.000 1.362 104 I HN 0.116 nan 8.210 nan 0.000 0.471 105 E N 4.175 124.430 120.200 0.092 0.000 3.132 105 E HA 0.154 4.504 4.350 0.001 0.000 0.241 105 E C -1.297 175.332 176.600 0.048 0.000 1.196 105 E CA -0.397 56.044 56.400 0.069 0.000 0.869 105 E CB 1.373 31.119 29.700 0.076 0.000 1.387 105 E HN 0.616 nan 8.360 nan 0.000 0.393 106 c N 2.663 121.286 118.600 0.037 0.000 2.677 106 c HA 0.069 4.640 4.570 0.001 0.000 0.398 106 c C 0.536 174.630 174.090 0.007 0.000 1.378 106 c CA 0.252 56.592 56.329 0.018 0.000 1.543 106 c CB -1.157 41.367 42.510 0.022 0.000 2.356 106 c HN 0.627 nan 8.230 nan 0.000 0.609 107 D N 2.916 123.315 120.400 -0.001 0.000 2.588 107 D HA 0.636 5.277 4.640 0.001 0.000 0.268 107 D C -0.292 175.999 176.300 -0.016 0.000 1.176 107 D CA -0.256 53.742 54.000 -0.004 0.000 1.080 107 D CB 0.812 41.613 40.800 0.002 0.000 1.186 107 D HN 0.500 nan 8.370 nan 0.000 0.619 116 S N 0.482 116.184 115.700 0.004 0.000 2.930 116 S HA 0.430 4.901 4.470 0.001 0.000 0.257 116 S C 1.774 176.376 174.600 0.003 0.000 1.208 116 S CA 0.854 59.057 58.200 0.005 0.000 1.233 116 S CB -0.334 62.871 63.200 0.008 0.000 0.900 116 S HN 2.607 nan 8.310 nan 0.000 0.472 117 G N 1.091 109.891 108.800 -0.001 0.000 4.236 117 G HA2 -0.317 3.643 3.960 0.001 0.000 0.222 117 G HA3 -0.317 3.643 3.960 0.001 0.000 0.222 117 G C -0.011 174.888 174.900 -0.002 0.000 1.354 117 G CA 0.684 45.783 45.100 -0.001 0.000 0.966 117 G HN 0.624 nan 8.290 nan 0.000 0.624 118 E N -0.352 119.850 120.200 0.003 0.000 2.423 118 E HA 0.668 5.019 4.350 0.001 0.000 0.269 118 E C -0.703 175.902 176.600 0.008 0.000 0.948 118 E CA -1.080 55.322 56.400 0.005 0.000 0.802 118 E CB 1.687 31.396 29.700 0.015 0.000 1.339 118 E HN 0.103 nan 8.360 nan 0.000 0.445 119 K N 0.401 120.807 120.400 0.010 0.000 2.350 119 K HA 0.423 4.744 4.320 0.001 0.000 0.241 119 K C -0.539 176.079 176.600 0.031 0.000 0.994 119 K CA -0.683 55.614 56.287 0.016 0.000 0.839 119 K CB 1.800 34.305 32.500 0.009 0.000 1.244 119 K HN 0.639 nan 8.250 nan 0.000 0.443 120 S N 0.643 116.363 115.700 0.034 0.000 2.584 120 S HA 0.113 4.583 4.470 0.001 0.000 0.273 120 S C 1.054 175.689 174.600 0.058 0.000 1.311 120 S CA -0.469 57.759 58.200 0.046 0.000 1.034 120 S CB 1.205 64.429 63.200 0.039 0.000 0.939 120 S HN 0.381 nan 8.310 nan 0.000 0.513 121 Q N 2.055 121.908 119.800 0.089 0.000 2.062 121 Q HA -0.194 4.147 4.340 0.001 0.000 0.209 121 Q C 1.746 177.799 176.000 0.089 0.000 0.996 121 Q CA 1.874 57.756 55.803 0.132 0.000 0.859 121 Q CB -0.453 28.373 28.738 0.148 0.000 0.920 121 Q HN 0.776 nan 8.270 nan 0.000 0.415 122 K N -0.113 120.327 120.400 0.067 0.000 2.360 122 K HA -0.055 4.266 4.320 0.001 0.000 0.201 122 K C 1.862 178.485 176.600 0.038 0.000 1.046 122 K CA 0.888 57.205 56.287 0.050 0.000 0.945 122 K CB 0.002 32.526 32.500 0.040 0.000 0.750 122 K HN 0.150 nan 8.250 nan 0.000 0.464 123 A N 0.933 123.774 122.820 0.036 0.000 1.984 123 A HA 0.037 4.357 4.320 0.001 0.000 0.214 123 A C 1.960 179.566 177.584 0.036 0.000 1.173 123 A CA 0.482 52.540 52.037 0.034 0.000 0.673 123 A CB -0.128 18.893 19.000 0.035 0.000 0.830 123 A HN 0.101 nan 8.150 nan 0.000 0.453 124 I N -0.580 119.998 120.570 0.013 0.000 2.406 124 I HA -0.234 3.937 4.170 0.001 0.000 0.249 124 I C 2.634 178.732 176.117 -0.031 0.000 1.122 124 I CA 0.882 62.182 61.300 -0.001 0.000 1.431 124 I CB -0.419 37.439 38.000 -0.237 0.000 1.087 124 I HN 0.408 nan 8.210 nan 0.000 0.424 125 Q N 0.865 120.657 119.800 -0.013 0.000 2.096 125 Q HA -0.263 4.077 4.340 0.001 0.000 0.208 125 Q C 1.736 177.719 176.000 -0.028 0.000 0.993 125 Q CA 1.929 57.735 55.803 0.005 0.000 0.862 125 Q CB -0.188 28.574 28.738 0.040 0.000 0.915 125 Q HN 0.537 nan 8.270 nan 0.000 0.416 126 D N 0.200 120.593 120.400 -0.012 0.000 2.144 126 D HA -0.149 4.491 4.640 0.001 0.000 0.199 126 D C 1.792 178.064 176.300 -0.048 0.000 0.984 126 D CA 0.819 54.809 54.000 -0.016 0.000 0.834 126 D CB -0.111 40.694 40.800 0.008 0.000 0.955 126 D HN 0.201 nan 8.370 nan 0.000 0.465 127 E N 0.827 120.991 120.200 -0.061 0.000 2.031 127 E HA -0.109 4.241 4.350 0.001 0.000 0.193 127 E C 2.527 178.902 176.600 -0.375 0.000 0.994 127 E CA 0.348 56.665 56.400 -0.139 0.000 0.800 127 E CB -0.313 29.394 29.700 0.011 0.000 0.752 127 E HN 0.395 nan 8.360 nan 0.000 0.447 128 I N 0.727 121.007 120.570 -0.484 0.000 2.127 128 I HA -0.299 3.872 4.170 0.001 0.000 0.241 128 I C 2.637 178.640 176.117 -0.189 0.000 1.075 128 I CA 1.177 62.222 61.300 -0.425 0.000 1.334 128 I CB -0.354 37.500 38.000 -0.242 0.000 1.040 128 I HN 0.036 nan 8.210 nan 0.000 0.405 129 R N 0.843 121.272 120.500 -0.118 0.000 2.103 129 R HA -0.191 4.150 4.340 0.001 0.000 0.242 129 R C 2.556 178.833 176.300 -0.038 0.000 1.142 129 R CA 2.124 58.188 56.100 -0.061 0.000 0.960 129 R CB -0.582 29.696 30.300 -0.037 0.000 0.858 129 R HN 0.528 nan 8.270 nan 0.000 0.439 130 S N 0.122 115.798 115.700 -0.039 0.000 2.406 130 S HA -0.046 4.425 4.470 0.001 0.000 0.228 130 S C 2.177 176.791 174.600 0.023 0.000 1.020 130 S CA 0.877 59.078 58.200 0.001 0.000 0.965 130 S CB -0.414 62.794 63.200 0.014 0.000 0.798 130 S HN 0.039 nan 8.310 nan 0.000 0.488 131 V N 1.885 121.794 119.914 -0.009 0.000 2.233 131 V HA -0.138 3.983 4.120 0.001 0.000 0.247 131 V C 2.479 178.630 176.094 0.094 0.000 1.050 131 V CA 1.829 64.170 62.300 0.068 0.000 1.010 131 V CB -0.742 31.090 31.823 0.015 0.000 0.637 131 V HN 0.384 nan 8.190 nan 0.000 0.444 132 I N -0.319 120.272 120.570 0.035 0.000 2.361 132 I HA -0.183 3.988 4.170 0.001 0.000 0.251 132 I C 2.538 178.686 176.117 0.052 0.000 1.133 132 I CA 1.468 62.792 61.300 0.041 0.000 1.413 132 I CB -0.696 37.300 38.000 -0.007 0.000 1.073 132 I HN 0.198 nan 8.210 nan 0.000 0.424 133 R N 0.120 120.645 120.500 0.041 0.000 2.066 133 R HA -0.185 4.155 4.340 0.001 0.000 0.232 133 R C 2.212 178.559 176.300 0.079 0.000 1.131 133 R CA 1.465 57.594 56.100 0.048 0.000 0.955 133 R CB -0.107 30.213 30.300 0.034 0.000 0.851 133 R HN 0.434 nan 8.270 nan 0.000 0.432 134 Q N 0.131 119.989 119.800 0.097 0.000 2.084 134 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 134 Q C 2.227 178.331 176.000 0.174 0.000 0.978 134 Q CA 1.632 57.508 55.803 0.122 0.000 0.844 134 Q CB -0.100 28.709 28.738 0.119 0.000 0.898 134 Q HN 0.418 nan 8.270 nan 0.000 0.426 135 I N 0.520 121.210 120.570 0.200 0.000 2.208 135 I HA -0.287 3.883 4.170 0.001 0.000 0.245 135 I C 2.054 178.317 176.117 0.243 0.000 1.097 135 I CA 1.316 62.781 61.300 0.276 0.000 1.363 135 I CB -0.337 37.754 38.000 0.151 0.000 1.051 135 I HN 0.261 nan 8.210 nan 0.000 0.413 136 T N 0.599 115.237 114.554 0.141 0.000 2.821 136 T HA -0.063 4.287 4.350 0.001 0.000 0.267 136 T C 2.012 176.765 174.700 0.089 0.000 1.046 136 T CA 1.197 63.356 62.100 0.100 0.000 1.139 136 T CB -0.250 68.651 68.868 0.055 0.000 0.871 136 T HN 0.460 nan 8.240 nan 0.000 0.454 137 A N 1.274 124.155 122.820 0.101 0.000 2.019 137 A HA -0.095 4.226 4.320 0.001 0.000 0.219 137 A C 2.493 180.162 177.584 0.142 0.000 1.164 137 A CA 1.774 53.869 52.037 0.096 0.000 0.644 137 A CB -1.043 18.034 19.000 0.128 0.000 0.805 137 A HN 0.451 nan 8.150 nan 0.000 0.449 138 T N -0.565 114.104 114.554 0.192 0.000 2.812 138 T HA -0.094 4.256 4.350 0.001 0.000 0.264 138 T C 1.972 176.768 174.700 0.161 0.000 1.042 138 T CA 1.521 63.745 62.100 0.206 0.000 1.140 138 T CB -0.522 68.437 68.868 0.151 0.000 0.870 138 T HN 0.576 nan 8.240 nan 0.000 0.445 139 V N 1.344 121.379 119.914 0.201 0.000 2.720 139 V HA -0.168 3.952 4.120 0.001 0.000 0.256 139 V C 2.133 178.212 176.094 -0.025 0.000 1.082 139 V CA 2.184 64.574 62.300 0.150 0.000 1.101 139 V CB -1.406 30.521 31.823 0.173 0.000 0.693 139 V HN 0.434 nan 8.190 nan 0.000 0.479 140 T N 1.017 115.469 114.554 -0.171 0.000 2.849 140 T HA -0.093 4.258 4.350 0.001 0.000 0.270 140 T C 1.137 175.485 174.700 -0.587 0.000 1.066 140 T CA 2.381 64.202 62.100 -0.465 0.000 1.130 140 T CB -0.431 67.971 68.868 -0.776 0.000 0.864 140 T HN 0.692 nan 8.240 nan 0.000 0.481 141 F N 0.030 119.978 119.950 -0.004 0.000 2.678 141 F HA 0.431 4.955 4.527 -0.005 0.000 0.305 141 F C 0.531 176.309 175.800 -0.037 0.000 1.090 141 F CA -0.591 57.394 58.000 -0.024 0.000 1.272 141 F CB -0.168 38.808 39.000 -0.039 0.000 1.060 141 F HN 0.007 nan 8.300 nan 0.000 0.576 142 L N 2.445 123.718 121.223 0.083 0.000 2.399 142 L HA 0.346 4.686 4.340 0.001 0.000 0.266 142 L C -1.628 175.261 176.870 0.032 0.000 1.114 142 L CA -2.019 52.845 54.840 0.041 0.000 0.804 142 L CB 0.163 42.241 42.059 0.032 0.000 1.146 142 L HN -0.136 nan 8.230 nan 0.000 0.451 143 P HA 0.050 nan 4.420 nan 0.000 0.272 143 P C -0.752 176.560 177.300 0.020 0.000 1.240 143 P CA -0.631 62.480 63.100 0.018 0.000 0.791 143 P CB 0.914 32.620 31.700 0.011 0.000 0.978 144 L N 1.472 122.703 121.223 0.012 0.000 2.410 144 L HA 0.156 4.497 4.340 0.001 0.000 0.273 144 L C 0.085 176.966 176.870 0.018 0.000 1.152 144 L CA -0.145 54.701 54.840 0.011 0.000 0.855 144 L CB -0.298 41.762 42.059 0.001 0.000 1.129 144 L HN 0.279 nan 8.230 nan 0.000 0.463 145 L N 5.776 127.015 121.223 0.026 0.000 2.319 145 L HA 0.268 4.608 4.340 0.001 0.000 0.280 145 L C 0.411 177.293 176.870 0.020 0.000 1.099 145 L CA 0.150 55.010 54.840 0.034 0.000 0.828 145 L CB 0.310 42.401 42.059 0.055 0.000 1.150 145 L HN 0.851 nan 8.230 nan 0.000 0.442 146 E N 4.816 125.026 120.200 0.016 0.000 3.521 146 E HA 0.279 4.629 4.350 0.001 0.000 0.183 146 E C -0.999 175.605 176.600 0.007 0.000 0.981 146 E CA -0.344 56.061 56.400 0.008 0.000 1.349 146 E CB 0.646 30.349 29.700 0.004 0.000 1.102 146 E HN 0.303 nan 8.360 nan 0.000 0.449 147 V N -3.221 116.699 119.914 0.010 0.000 3.178 147 V HA 0.593 4.713 4.120 0.001 0.000 0.302 147 V C -0.227 175.872 176.094 0.007 0.000 1.262 147 V CA -1.031 61.273 62.300 0.007 0.000 1.030 147 V CB 1.667 33.495 31.823 0.009 0.000 1.074 147 V HN 0.110 nan 8.190 nan 0.000 0.438 148 S N 0.979 116.678 115.700 -0.001 0.000 2.579 148 S HA 0.629 5.100 4.470 0.001 0.000 0.275 148 S C 0.145 174.750 174.600 0.009 0.000 1.345 148 S CA 0.270 58.466 58.200 -0.007 0.000 1.031 148 S CB 0.412 63.599 63.200 -0.021 0.000 0.892 148 S HN 1.565 nan 8.310 nan 0.000 0.529 149 C N 0.792 120.103 119.300 0.018 0.000 3.307 149 C HA 0.976 5.436 4.460 0.001 0.000 0.350 149 C C -0.251 174.770 174.990 0.052 0.000 1.549 149 C CA -1.025 58.020 59.018 0.045 0.000 1.396 149 C CB 0.921 28.713 27.740 0.086 0.000 1.970 149 C HN 0.800 nan 8.230 nan 0.000 0.441 150 S N -0.434 115.310 115.700 0.074 0.000 2.548 150 S HA 0.781 5.251 4.470 0.001 0.000 0.286 150 S C -1.390 173.291 174.600 0.134 0.000 1.098 150 S CA -0.266 57.983 58.200 0.083 0.000 0.930 150 S CB 1.384 64.612 63.200 0.047 0.000 1.070 150 S HN 0.800 nan 8.310 nan 0.000 0.480 151 F N 1.842 121.720 119.950 -0.121 0.000 2.411 151 F HA 0.467 4.994 4.527 0.000 0.000 0.352 151 F C -0.545 175.121 175.800 -0.222 0.000 1.123 151 F CA -0.589 57.247 58.000 -0.273 0.000 1.044 151 F CB 1.335 39.944 39.000 -0.653 0.000 1.135 151 F HN 0.613 nan 8.300 nan 0.000 0.461 152 D N 6.718 126.998 120.400 -0.200 0.000 2.471 152 D HA 0.210 4.850 4.640 0.001 0.000 0.245 152 D C -0.712 175.561 176.300 -0.046 0.000 1.116 152 D CA -0.227 53.753 54.000 -0.033 0.000 0.853 152 D CB 2.569 43.362 40.800 -0.012 0.000 1.123 152 D HN 0.429 nan 8.370 nan 0.000 0.540 153 L N 3.403 124.706 121.223 0.133 0.000 2.260 153 L HA 0.344 4.685 4.340 0.001 0.000 0.289 153 L C -0.671 176.269 176.870 0.117 0.000 1.057 153 L CA -0.500 54.459 54.840 0.199 0.000 0.811 153 L CB 0.507 42.854 42.059 0.480 0.000 1.184 153 L HN 0.194 nan 8.230 nan 0.000 0.429 154 L N 6.624 127.840 121.223 -0.012 0.000 2.265 154 L HA 0.403 4.743 4.340 0.001 0.000 0.289 154 L C -0.398 176.326 176.870 -0.244 0.000 1.033 154 L CA -0.495 54.230 54.840 -0.192 0.000 0.814 154 L CB 1.635 43.429 42.059 -0.441 0.000 1.203 154 L HN 0.556 nan 8.230 nan 0.000 0.423 155 I N 3.801 124.284 120.570 -0.146 0.000 2.297 155 I HA 0.196 4.367 4.170 0.001 0.000 0.291 155 I C -0.457 175.593 176.117 -0.111 0.000 1.033 155 I CA -0.009 61.247 61.300 -0.072 0.000 1.253 155 I CB 0.420 38.458 38.000 0.064 0.000 1.396 155 I HN 0.358 nan 8.210 nan 0.000 0.476 156 Y N 5.449 125.786 120.300 0.062 0.000 2.383 156 Y HA 0.391 4.942 4.550 0.000 0.000 0.344 156 Y C 0.990 176.895 175.900 0.007 0.000 0.986 156 Y CA -0.510 57.627 58.100 0.061 0.000 1.175 156 Y CB 1.099 39.602 38.460 0.071 0.000 1.152 156 Y HN 0.561 nan 8.280 nan 0.000 0.511 157 T N -0.955 113.679 114.554 0.132 0.000 2.888 157 T HA 0.375 4.725 4.350 0.001 0.000 0.288 157 T C -0.333 174.370 174.700 0.004 0.000 1.063 157 T CA -1.175 60.929 62.100 0.007 0.000 1.010 157 T CB 1.775 70.552 68.868 -0.151 0.000 1.214 157 T HN 0.265 nan 8.240 nan 0.000 0.533 158 D N 0.109 120.492 120.400 -0.029 0.000 2.274 158 D HA 0.237 4.878 4.640 0.001 0.000 0.256 158 D C 0.790 177.061 176.300 -0.048 0.000 1.274 158 D CA -0.415 53.568 54.000 -0.029 0.000 0.998 158 D CB 0.307 41.089 40.800 -0.029 0.000 1.139 158 D HN 0.528 nan 8.370 nan 0.000 0.540 159 K N 0.104 120.479 120.400 -0.042 0.000 2.522 159 K HA 0.012 4.332 4.320 0.001 0.000 0.194 159 K C -0.726 175.839 176.600 -0.057 0.000 1.026 159 K CA 0.158 56.416 56.287 -0.048 0.000 1.119 159 K CB -0.216 32.263 32.500 -0.035 0.000 0.856 159 K HN 0.229 nan 8.250 nan 0.000 0.513 160 D N 0.177 120.534 120.400 -0.071 0.000 2.593 160 D HA 0.460 5.101 4.640 0.001 0.000 0.251 160 D C -0.916 175.308 176.300 -0.127 0.000 1.140 160 D CA -0.685 53.272 54.000 -0.071 0.000 0.855 160 D CB 0.636 41.409 40.800 -0.044 0.000 1.267 160 D HN -0.071 nan 8.370 nan 0.000 0.532 173 Q N 2.373 122.408 119.800 0.392 0.000 2.364 173 Q HA 0.400 4.740 4.340 0.001 0.000 0.257 173 Q C -1.933 174.256 176.000 0.316 0.000 0.956 173 Q CA -0.521 55.521 55.803 0.398 0.000 0.924 173 Q CB 1.863 30.776 28.738 0.291 0.000 1.413 173 Q HN 0.461 nan 8.270 nan 0.000 0.418 174 F N 2.704 122.603 119.950 -0.085 0.000 2.440 174 F HA 0.761 5.288 4.527 0.001 0.000 0.328 174 F C -0.710 175.066 175.800 -0.041 0.000 1.070 174 F CA -1.279 56.674 58.000 -0.079 0.000 1.011 174 F CB 0.708 39.608 39.000 -0.167 0.000 1.226 174 F HN 0.297 nan 8.300 nan 0.000 0.491 175 I N 2.151 122.641 120.570 -0.133 0.000 2.404 175 I HA 0.508 4.678 4.170 0.001 0.000 0.293 175 I C -0.074 175.916 176.117 -0.211 0.000 0.992 175 I CA -0.196 60.971 61.300 -0.222 0.000 1.149 175 I CB 1.276 39.231 38.000 -0.075 0.000 1.315 175 I HN 0.856 nan 8.210 nan 0.000 0.446 176 T N 3.961 118.345 114.554 -0.283 0.000 2.626 176 T HA 0.506 4.856 4.350 0.001 0.000 0.279 176 T C 0.584 175.198 174.700 -0.144 0.000 0.983 176 T CA -0.578 61.418 62.100 -0.173 0.000 1.059 176 T CB 2.610 71.362 68.868 -0.193 0.000 1.396 176 T HN 0.776 nan 8.240 nan 0.000 0.519 177 N N -1.282 117.342 118.700 -0.128 0.000 2.494 177 N HA -0.138 4.602 4.740 0.001 0.000 0.138 177 N C -0.633 174.828 175.510 -0.082 0.000 1.659 177 N CA 0.492 53.474 53.050 -0.114 0.000 3.248 177 N CB -0.878 37.557 38.487 -0.086 0.000 1.493 177 N HN 0.578 nan 8.380 nan 0.000 1.120 178 S N 2.847 118.514 115.700 -0.056 0.000 2.811 178 S HA 0.125 4.595 4.470 0.001 0.000 0.325 178 S C 0.191 174.770 174.600 -0.036 0.000 1.224 178 S CA 0.767 58.949 58.200 -0.030 0.000 1.125 178 S CB 0.464 63.659 63.200 -0.007 0.000 0.867 178 S HN 0.429 nan 8.310 nan 0.000 0.512 179 E N 1.046 121.226 120.200 -0.033 0.000 6.008 179 E HA -0.114 4.236 4.350 0.001 0.000 0.544 179 E C -1.009 175.564 176.600 -0.045 0.000 1.321 179 E CA -0.421 55.960 56.400 -0.030 0.000 3.012 179 E CB -0.920 28.765 29.700 -0.024 0.000 0.868 179 E HN 0.663 nan 8.360 nan 0.000 0.280 180 E N 1.340 121.516 120.200 -0.040 0.000 2.354 180 E HA 0.280 4.630 4.350 0.001 0.000 0.252 180 E C 1.166 177.723 176.600 -0.073 0.000 1.330 180 E CA 0.032 56.407 56.400 -0.042 0.000 1.658 180 E CB 0.216 29.906 29.700 -0.017 0.000 1.460 180 E HN 0.249 nan 8.360 nan 0.000 0.435 181 V N 0.520 120.355 119.914 -0.132 0.000 2.300 181 V HA -0.098 4.022 4.120 0.001 0.000 0.241 181 V C 1.909 177.856 176.094 -0.246 0.000 1.034 181 V CA 1.832 63.975 62.300 -0.262 0.000 1.021 181 V CB -0.346 31.231 31.823 -0.410 0.000 0.662 181 V HN 0.610 nan 8.190 nan 0.000 0.458 182 R N -1.361 119.027 120.500 -0.186 0.000 2.488 182 R HA -0.230 4.111 4.340 0.001 0.000 0.247 182 R C 0.317 176.540 176.300 -0.128 0.000 0.702 182 R CA 0.985 57.011 56.100 -0.123 0.000 1.679 182 R CB -1.589 28.663 30.300 -0.079 0.000 1.236 182 R HN 0.393 nan 8.270 nan 0.000 0.530 183 L N 3.812 124.910 121.223 -0.210 0.000 2.565 183 L HA 0.230 4.570 4.340 0.001 0.000 0.275 183 L C 1.112 177.876 176.870 -0.175 0.000 1.137 183 L CA 0.209 54.963 54.840 -0.143 0.000 0.915 183 L CB 0.803 42.782 42.059 -0.132 0.000 1.232 183 L HN 0.203 nan 8.230 nan 0.000 0.473 184 R N 2.402 122.833 120.500 -0.114 0.000 2.153 184 R HA 0.163 4.504 4.340 0.001 0.000 0.218 184 R C 0.228 176.425 176.300 -0.171 0.000 1.072 184 R CA 0.862 56.888 56.100 -0.125 0.000 0.990 184 R CB -0.489 29.769 30.300 -0.070 0.000 0.889 184 R HN 0.824 nan 8.270 nan 0.000 0.452 185 S N -1.475 114.130 115.700 -0.159 0.000 2.558 185 S HA 0.440 4.910 4.470 0.001 0.000 0.277 185 S C -1.286 173.288 174.600 -0.044 0.000 1.143 185 S CA -1.004 57.072 58.200 -0.206 0.000 0.865 185 S CB 1.180 64.325 63.200 -0.092 0.000 1.102 185 S HN 0.153 nan 8.310 nan 0.000 0.454 186 F N 2.275 122.062 119.950 -0.271 0.000 2.536 186 F HA 0.675 5.203 4.527 0.002 0.000 0.322 186 F C -0.473 175.428 175.800 0.168 0.000 1.144 186 F CA -0.165 57.868 58.000 0.056 0.000 0.924 186 F CB 1.945 41.002 39.000 0.097 0.000 1.181 186 F HN 0.987 nan 8.300 nan 0.000 0.438 187 T N 3.560 118.564 114.554 0.750 0.000 2.916 187 T HA 0.504 4.854 4.350 0.001 0.000 0.298 187 T C -0.889 174.160 174.700 0.581 0.000 1.031 187 T CA -0.348 62.114 62.100 0.602 0.000 0.993 187 T CB 1.680 70.744 68.868 0.327 0.000 1.045 187 T HN 0.535 nan 8.240 nan 0.000 0.454 188 T N 3.759 118.640 114.554 0.546 0.000 2.875 188 T HA 0.686 5.037 4.350 0.001 0.000 0.284 188 T C -0.474 174.389 174.700 0.272 0.000 0.995 188 T CA -0.495 61.858 62.100 0.422 0.000 1.060 188 T CB 1.429 70.531 68.868 0.389 0.000 0.967 188 T HN 0.762 nan 8.240 nan 0.000 0.476 189 T N 2.393 117.069 114.554 0.203 0.000 3.105 189 T HA 0.429 4.780 4.350 0.001 0.000 0.321 189 T C -0.247 174.501 174.700 0.079 0.000 1.135 189 T CA -0.561 61.621 62.100 0.136 0.000 1.053 189 T CB 0.899 69.837 68.868 0.117 0.000 1.133 189 T HN 0.440 nan 8.240 nan 0.000 0.463 190 I N 3.388 123.991 120.570 0.055 0.000 2.519 190 I HA 0.319 4.489 4.170 0.001 0.000 0.287 190 I C 0.223 176.367 176.117 0.045 0.000 1.047 190 I CA -0.368 60.923 61.300 -0.015 0.000 1.381 190 I CB 0.565 38.506 38.000 -0.098 0.000 1.417 190 I HN 0.532 nan 8.210 nan 0.000 0.540 191 H N 6.363 125.402 119.070 -0.051 0.000 3.096 191 H HA 0.365 4.922 4.556 0.001 0.000 0.335 191 H C -1.362 174.074 175.328 0.179 0.000 0.990 191 H CA -0.789 55.297 56.048 0.063 0.000 1.393 191 H CB 1.273 31.064 29.762 0.049 0.000 1.742 191 H HN 0.573 nan 8.280 nan 0.000 0.501 192 K N 2.779 123.139 120.400 -0.067 0.000 2.098 192 K HA 0.372 4.692 4.320 0.001 0.000 0.261 192 K C 0.030 176.641 176.600 0.019 0.000 0.987 192 K CA -1.057 55.232 56.287 0.003 0.000 0.916 192 K CB 2.155 34.614 32.500 -0.070 0.000 1.039 192 K HN 0.276 nan 8.250 nan 0.000 0.455 193 V N -0.241 119.692 119.914 0.031 0.000 2.348 193 V HA 0.390 4.510 4.120 0.001 0.000 0.270 193 V C -0.420 175.661 176.094 -0.020 0.000 1.037 193 V CA -0.382 61.918 62.300 0.000 0.000 0.872 193 V CB -0.468 31.338 31.823 -0.028 0.000 1.002 193 V HN 0.973 nan 8.190 nan 0.000 0.464 194 N N 3.170 121.857 118.700 -0.022 0.000 5.372 194 N HA 0.275 5.016 4.740 0.001 0.000 0.268 194 N C -0.385 175.109 175.510 -0.026 0.000 0.725 194 N CA 0.621 53.657 53.050 -0.023 0.000 1.766 194 N CB -0.997 37.475 38.487 -0.024 0.000 1.833 194 N HN 1.380 nan 8.380 nan 0.000 0.786 195 S N 0.000 115.688 115.700 -0.019 0.000 2.498 195 S HA 0.000 4.470 4.470 0.001 0.000 0.327 195 S CA 0.000 nan 58.200 nan 0.000 1.107 195 S CB 0.000 nan 63.200 nan 0.000 0.593 195 S HN 0.000 nan 8.310 nan 0.000 0.517