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 1a2a_1_B DATA FIRST_RESID 1 DATA SEQUENCE NLLQFNKMIK XEETGKNAIP FYAFYGcYcG GGGNGKPKDG TDRccFVHDc DATA SEQUENCE cYGRLVXXNX cXXXXXNTKS DIYSYSLKEG YITcGKXGTN cEEQIcEcDR DATA SEQUENCE VAAEcFRRNL DTYNNGYMFY RDXSKcTETS EEc 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 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.626 175.510 0.194 0.000 1.280 1 N CA 0.000 53.120 53.050 0.117 0.000 0.885 1 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 2 L N 2.338 123.719 121.223 0.265 0.000 2.113 2 L HA -0.301 4.040 4.340 0.001 0.000 0.221 2 L C 2.224 179.223 176.870 0.216 0.000 1.084 2 L CA 1.585 56.612 54.840 0.311 0.000 0.787 2 L CB -0.349 41.868 42.059 0.264 0.000 0.893 2 L HN 0.580 nan 8.230 nan 0.000 0.440 3 L N -0.764 120.538 121.223 0.132 0.000 2.129 3 L HA -0.279 4.062 4.340 0.001 0.000 0.212 3 L C 2.635 179.562 176.870 0.096 0.000 1.087 3 L CA 1.626 56.518 54.840 0.087 0.000 0.757 3 L CB -0.374 41.717 42.059 0.054 0.000 0.896 3 L HN 0.458 nan 8.230 nan 0.000 0.434 4 Q N -1.216 118.647 119.800 0.105 0.000 2.062 4 Q HA -0.179 4.162 4.340 0.001 0.000 0.196 4 Q C 2.051 178.175 176.000 0.206 0.000 0.967 4 Q CA 1.162 57.036 55.803 0.117 0.000 0.832 4 Q CB -0.108 28.589 28.738 -0.068 0.000 0.899 4 Q HN 0.297 nan 8.270 nan 0.000 0.442 5 F N 1.914 121.919 119.950 0.092 0.000 2.154 5 F HA -0.245 4.283 4.527 0.001 0.000 0.301 5 F C 1.500 177.312 175.800 0.020 0.000 1.087 5 F CA 1.523 59.560 58.000 0.062 0.000 1.274 5 F CB -0.559 38.502 39.000 0.102 0.000 1.009 5 F HN 0.160 nan 8.300 nan 0.000 0.485 6 N N 0.063 118.774 118.700 0.019 0.000 2.069 6 N HA -0.255 4.486 4.740 0.001 0.000 0.191 6 N C 1.951 177.421 175.510 -0.067 0.000 1.031 6 N CA 1.412 54.398 53.050 -0.107 0.000 0.852 6 N CB -0.181 38.295 38.487 -0.018 0.000 1.018 6 N HN 0.263 nan 8.380 nan 0.000 0.423 7 K N 0.931 121.347 120.400 0.027 0.000 2.026 7 K HA -0.040 4.280 4.320 0.001 0.000 0.208 7 K C 2.144 178.770 176.600 0.043 0.000 1.048 7 K CA 1.056 57.376 56.287 0.056 0.000 0.929 7 K CB 0.023 32.606 32.500 0.139 0.000 0.713 7 K HN 0.079 nan 8.250 nan 0.000 0.439 8 M N 0.241 119.873 119.600 0.055 0.000 2.082 8 M HA -0.220 4.261 4.480 0.001 0.000 0.258 8 M C 2.057 178.338 176.300 -0.032 0.000 1.069 8 M CA 1.728 57.049 55.300 0.035 0.000 1.102 8 M CB -0.309 32.332 32.600 0.068 0.000 1.336 8 M HN 0.181 nan 8.290 nan 0.000 0.404 9 I N -0.347 120.134 120.570 -0.148 0.000 2.264 9 I HA -0.244 3.926 4.170 0.001 0.000 0.248 9 I C 1.546 177.548 176.117 -0.191 0.000 1.111 9 I CA 0.746 61.892 61.300 -0.257 0.000 1.382 9 I CB -0.348 37.344 38.000 -0.513 0.000 1.060 9 I HN 0.163 nan 8.210 nan 0.000 0.418 13 E N -0.060 120.107 120.200 -0.054 0.000 2.076 13 E HA -0.041 4.310 4.350 0.001 0.000 0.190 13 E C 1.988 178.542 176.600 -0.078 0.000 0.979 13 E CA 1.994 58.357 56.400 -0.061 0.000 0.807 13 E CB -0.009 29.662 29.700 -0.049 0.000 0.761 13 E HN 0.422 nan 8.360 nan 0.000 0.454 14 T N -4.336 110.154 114.554 -0.107 0.000 2.985 14 T HA 0.319 4.669 4.350 0.001 0.000 0.254 14 T C 1.472 176.083 174.700 -0.148 0.000 1.021 14 T CA 0.832 62.859 62.100 -0.121 0.000 0.957 14 T CB 0.652 69.432 68.868 -0.147 0.000 1.047 14 T HN 0.201 nan 8.240 nan 0.000 0.511 15 G N 2.173 110.892 108.800 -0.136 0.000 2.179 15 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 15 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 15 G C -0.115 174.670 174.900 -0.193 0.000 0.977 15 G CA 0.487 45.503 45.100 -0.140 0.000 0.641 15 G HN 0.996 nan 8.290 nan 0.000 0.533 16 K N -0.178 120.078 120.400 -0.240 0.000 2.378 16 K HA 0.635 4.955 4.320 0.001 0.000 0.252 16 K C -0.333 176.195 176.600 -0.121 0.000 0.931 16 K CA -1.089 54.979 56.287 -0.365 0.000 0.794 16 K CB 1.265 33.227 32.500 -0.895 0.000 1.181 16 K HN 0.059 nan 8.250 nan 0.000 0.425 17 N N 1.114 119.840 118.700 0.044 0.000 2.441 17 N HA 0.060 4.801 4.740 0.001 0.000 0.251 17 N C 0.928 176.585 175.510 0.246 0.000 1.242 17 N CA 0.289 53.423 53.050 0.141 0.000 0.898 17 N CB 0.731 39.313 38.487 0.158 0.000 1.100 17 N HN 0.797 nan 8.380 nan 0.000 0.443 18 A N 1.730 124.607 122.820 0.095 0.000 1.837 18 A HA -0.111 4.210 4.320 0.001 0.000 0.216 18 A C 0.612 178.237 177.584 0.068 0.000 1.210 18 A CA 1.039 53.118 52.037 0.069 0.000 0.632 18 A CB -0.884 18.069 19.000 -0.079 0.000 0.843 18 A HN 0.637 nan 8.150 nan 0.000 0.448 19 I N 1.339 121.904 120.570 -0.009 0.000 2.517 19 I HA 0.115 4.286 4.170 0.001 0.000 0.285 19 I C -1.300 174.786 176.117 -0.052 0.000 1.106 19 I CA -1.015 60.236 61.300 -0.081 0.000 1.402 19 I CB 1.001 38.951 38.000 -0.084 0.000 1.399 19 I HN 0.265 nan 8.210 nan 0.000 0.535 20 P HA 0.080 nan 4.420 nan 0.000 0.252 20 P C 1.691 178.819 177.300 -0.286 0.000 1.211 20 P CA 0.443 63.419 63.100 -0.207 0.000 0.824 20 P CB 0.197 31.876 31.700 -0.035 0.000 1.077 21 F N -0.093 119.767 119.950 -0.149 0.000 2.106 21 F HA -0.210 4.318 4.527 0.001 0.000 0.299 21 F C 1.715 177.135 175.800 -0.633 0.000 1.082 21 F CA 1.860 59.652 58.000 -0.347 0.000 1.244 21 F CB -1.445 37.252 39.000 -0.506 0.000 0.997 21 F HN -0.039 nan 8.300 nan 0.000 0.486 22 Y N -2.673 117.606 120.300 -0.035 0.000 2.471 22 Y HA 0.491 5.041 4.550 0.001 0.000 0.249 22 Y C 1.790 177.636 175.900 -0.091 0.000 1.116 22 Y CA 0.121 58.105 58.100 -0.194 0.000 1.240 22 Y CB -0.418 37.696 38.460 -0.578 0.000 1.251 22 Y HN -0.056 nan 8.280 nan 0.000 0.527 23 A N -0.312 122.487 122.820 -0.035 0.000 1.970 23 A HA 0.067 4.387 4.320 0.001 0.000 0.216 23 A C 0.130 177.629 177.584 -0.142 0.000 1.170 23 A CA 1.167 53.101 52.037 -0.173 0.000 0.645 23 A CB -0.200 18.566 19.000 -0.390 0.000 0.816 23 A HN 0.210 nan 8.150 nan 0.000 0.447 24 F N -1.121 118.858 119.950 0.048 0.000 2.660 24 F HA 0.480 5.007 4.527 0.001 0.000 0.352 24 F C -0.928 174.823 175.800 -0.082 0.000 1.257 24 F CA -1.579 56.442 58.000 0.035 0.000 1.200 24 F CB 0.315 39.410 39.000 0.159 0.000 1.473 24 F HN 0.184 nan 8.300 nan 0.000 0.561 25 Y N 0.079 120.432 120.300 0.087 0.000 2.479 25 Y HA 0.601 5.152 4.550 0.001 0.000 0.338 25 Y C 0.454 176.367 175.900 0.021 0.000 1.055 25 Y CA -0.172 57.913 58.100 -0.024 0.000 1.023 25 Y CB 1.770 40.173 38.460 -0.094 0.000 1.287 25 Y HN 0.642 nan 8.280 nan 0.000 0.447 26 G N 2.207 110.818 108.800 -0.316 0.000 2.575 26 G HA2 -0.311 3.649 3.960 0.001 0.000 0.267 26 G HA3 -0.311 3.649 3.960 0.001 0.000 0.267 26 G C 0.614 175.419 174.900 -0.157 0.000 1.264 26 G CA 0.107 45.025 45.100 -0.303 0.000 0.935 26 G HN 0.988 nan 8.290 nan 0.000 0.568 27 c N -1.281 117.193 118.600 -0.210 0.000 2.791 27 c HA 0.423 4.994 4.570 0.001 0.000 0.288 27 c C 2.106 176.037 174.090 -0.265 0.000 1.271 27 c CA 1.214 57.380 56.329 -0.273 0.000 1.726 27 c CB -0.968 41.231 42.510 -0.518 0.000 2.145 27 c HN 0.518 nan 8.230 nan 0.000 0.572 28 Y N -0.769 119.631 120.300 0.166 0.000 2.559 28 Y HA 0.196 4.747 4.550 0.001 0.000 0.279 28 Y C 1.786 177.838 175.900 0.253 0.000 1.117 28 Y CA -0.258 57.977 58.100 0.224 0.000 1.263 28 Y CB -0.739 37.891 38.460 0.283 0.000 1.230 28 Y HN 0.033 nan 8.280 nan 0.000 0.528 29 c N 2.775 121.635 118.600 0.434 0.000 2.793 29 c HA 0.461 5.032 4.570 0.001 0.000 0.388 29 c C 1.309 175.593 174.090 0.323 0.000 1.254 29 c CA 0.887 57.445 56.329 0.381 0.000 1.326 29 c CB -2.226 40.514 42.510 0.384 0.000 2.065 29 c HN 0.806 nan 8.230 nan 0.000 0.597 30 G N 1.728 110.709 108.800 0.302 0.000 2.480 30 G HA2 0.252 4.212 3.960 0.001 0.000 0.109 30 G HA3 0.252 4.212 3.960 0.001 0.000 0.109 30 G C 0.727 175.783 174.900 0.259 0.000 1.172 30 G CA 0.057 45.327 45.100 0.283 0.000 1.091 30 G HN 0.672 nan 8.290 nan 0.000 0.464 31 G N 0.681 109.639 108.800 0.262 0.000 2.615 31 G HA2 0.422 4.383 3.960 0.001 0.000 0.213 31 G HA3 0.422 4.383 3.960 0.001 0.000 0.213 31 G C 1.515 176.533 174.900 0.198 0.000 1.135 31 G CA 1.846 47.073 45.100 0.211 0.000 0.772 31 G HN 2.424 nan 8.290 nan 0.000 0.542 32 G N -0.730 108.211 108.800 0.234 0.000 2.353 32 G HA2 0.094 4.055 3.960 0.001 0.000 0.294 32 G HA3 0.094 4.055 3.960 0.001 0.000 0.294 32 G C 0.941 175.983 174.900 0.236 0.000 1.077 32 G CA 0.361 45.615 45.100 0.258 0.000 1.098 32 G HN 0.889 nan 8.290 nan 0.000 0.511 33 G N 0.737 109.657 108.800 0.200 0.000 2.792 33 G HA2 0.548 4.509 3.960 0.001 0.000 0.147 33 G HA3 0.548 4.509 3.960 0.001 0.000 0.147 33 G C 0.478 175.463 174.900 0.142 0.000 1.838 33 G CA 0.950 46.117 45.100 0.113 0.000 0.980 33 G HN 1.793 nan 8.290 nan 0.000 0.436 34 N N -3.094 115.589 118.700 -0.029 0.000 3.717 34 N HA 0.466 5.206 4.740 0.001 0.000 0.239 34 N C 0.027 175.438 175.510 -0.166 0.000 1.388 34 N CA 0.618 53.696 53.050 0.047 0.000 0.828 34 N CB 0.523 39.104 38.487 0.156 0.000 1.468 34 N HN 1.890 nan 8.380 nan 0.000 0.445 35 G N 0.305 109.091 108.800 -0.023 0.000 2.541 35 G HA2 0.019 3.979 3.960 0.001 0.000 0.208 35 G HA3 0.019 3.979 3.960 0.001 0.000 0.208 35 G C -1.625 173.256 174.900 -0.032 0.000 1.191 35 G CA 0.021 45.083 45.100 -0.064 0.000 1.217 35 G HN 0.859 nan 8.290 nan 0.000 0.566 36 K N 1.810 122.144 120.400 -0.109 0.000 2.376 36 K HA 0.661 4.981 4.320 0.001 0.000 0.257 36 K C -2.756 173.803 176.600 -0.068 0.000 0.939 36 K CA -1.951 54.302 56.287 -0.057 0.000 0.809 36 K CB 2.184 34.647 32.500 -0.061 0.000 1.121 36 K HN 0.231 nan 8.250 nan 0.000 0.425 37 P HA -0.006 nan 4.420 nan 0.000 0.259 37 P C -0.272 177.027 177.300 -0.002 0.000 1.211 37 P CA -0.105 63.097 63.100 0.170 0.000 0.810 37 P CB 0.662 32.461 31.700 0.165 0.000 0.815 38 K N 2.547 122.849 120.400 -0.164 0.000 2.293 38 K HA -0.154 4.167 4.320 0.001 0.000 0.204 38 K C 0.679 177.339 176.600 0.099 0.000 1.045 38 K CA 1.538 57.624 56.287 -0.336 0.000 0.933 38 K CB -0.362 31.513 32.500 -1.041 0.000 0.736 38 K HN 0.700 nan 8.250 nan 0.000 0.463 39 D N -5.814 114.698 120.400 0.187 0.000 3.235 39 D HA 0.065 4.705 4.640 0.001 0.000 0.360 39 D C 1.167 177.593 176.300 0.210 0.000 1.465 39 D CA 0.072 54.214 54.000 0.236 0.000 0.874 39 D CB -0.476 40.527 40.800 0.338 0.000 1.465 39 D HN -0.123 nan 8.370 nan 0.000 0.533 40 G N -0.412 108.500 108.800 0.187 0.000 2.421 40 G HA2 -0.185 3.775 3.960 0.001 0.000 0.216 40 G HA3 -0.185 3.775 3.960 0.001 0.000 0.216 40 G C 1.235 176.271 174.900 0.227 0.000 1.171 40 G CA 2.041 47.244 45.100 0.171 0.000 0.775 40 G HN 0.529 nan 8.290 nan 0.000 0.543 41 T N 0.679 115.395 114.554 0.269 0.000 2.652 41 T HA -0.149 4.202 4.350 0.001 0.000 0.267 41 T C 2.061 177.008 174.700 0.412 0.000 1.039 41 T CA 1.654 63.961 62.100 0.345 0.000 1.153 41 T CB -0.382 68.577 68.868 0.152 0.000 0.863 41 T HN 0.223 nan 8.240 nan 0.000 0.428 42 D N 0.507 121.157 120.400 0.416 0.000 2.182 42 D HA -0.073 4.567 4.640 0.001 0.000 0.201 42 D C 2.374 178.930 176.300 0.426 0.000 0.986 42 D CA 0.829 55.102 54.000 0.456 0.000 0.847 42 D CB -0.092 40.926 40.800 0.364 0.000 0.942 42 D HN 0.217 nan 8.370 nan 0.000 0.467 43 R N -0.320 120.367 120.500 0.312 0.000 2.073 43 R HA -0.103 4.238 4.340 0.001 0.000 0.234 43 R C 2.578 179.026 176.300 0.247 0.000 1.134 43 R CA 1.233 57.483 56.100 0.251 0.000 0.952 43 R CB -0.856 29.548 30.300 0.174 0.000 0.850 43 R HN 0.319 nan 8.270 nan 0.000 0.433 44 c N 0.062 118.787 118.600 0.208 0.000 2.385 44 c HA -0.239 4.332 4.570 0.001 0.000 0.275 44 c C 3.032 177.193 174.090 0.119 0.000 1.207 44 c CA 0.520 56.885 56.329 0.061 0.000 1.760 44 c CB -1.182 41.263 42.510 -0.110 0.000 2.051 44 c HN 0.607 nan 8.230 nan 0.000 0.467 45 c N -0.031 118.775 118.600 0.344 0.000 2.436 45 c HA -0.137 4.434 4.570 0.001 0.000 0.277 45 c C 2.427 176.645 174.090 0.213 0.000 1.241 45 c CA 1.310 57.865 56.329 0.378 0.000 1.721 45 c CB -1.686 41.131 42.510 0.512 0.000 2.043 45 c HN 0.679 nan 8.230 nan 0.000 0.472 46 F N 2.361 122.276 119.950 -0.059 0.000 2.043 46 F HA -0.238 4.289 4.527 -0.000 0.000 0.297 46 F C 2.185 177.836 175.800 -0.248 0.000 1.118 46 F CA 2.442 60.146 58.000 -0.494 0.000 1.202 46 F CB -0.914 37.559 39.000 -0.879 0.000 0.965 46 F HN 0.112 nan 8.300 nan 0.000 0.482 47 V N 0.890 120.611 119.914 -0.322 0.000 2.282 47 V HA -0.387 3.733 4.120 0.001 0.000 0.249 47 V C 2.651 178.556 176.094 -0.315 0.000 1.057 47 V CA 2.441 64.505 62.300 -0.393 0.000 1.032 47 V CB -1.436 30.309 31.823 -0.130 0.000 0.645 47 V HN 0.613 nan 8.190 nan 0.000 0.447 48 H N 0.395 119.292 119.070 -0.288 0.000 2.387 48 H HA -0.187 4.369 4.556 0.001 0.000 0.299 48 H C 2.084 177.186 175.328 -0.377 0.000 1.099 48 H CA 1.966 57.804 56.048 -0.349 0.000 1.315 48 H CB 0.057 29.625 29.762 -0.322 0.000 1.380 48 H HN 0.476 nan 8.280 nan 0.000 0.513 49 D N 0.281 120.505 120.400 -0.294 0.000 2.084 49 D HA -0.147 4.494 4.640 0.001 0.000 0.194 49 D C 2.591 178.706 176.300 -0.309 0.000 0.990 49 D CA 1.197 55.038 54.000 -0.265 0.000 0.826 49 D CB -0.949 39.765 40.800 -0.144 0.000 0.971 49 D HN 0.361 nan 8.370 nan 0.000 0.453 50 c N 0.705 119.035 118.600 -0.449 0.000 2.398 50 c HA -0.204 4.366 4.570 0.001 0.000 0.276 50 c C 3.065 177.003 174.090 -0.253 0.000 1.222 50 c CA 0.325 56.419 56.329 -0.392 0.000 1.746 50 c CB -1.027 41.154 42.510 -0.548 0.000 2.039 50 c HN 0.489 nan 8.230 nan 0.000 0.470 51 c N -0.333 118.101 118.600 -0.276 0.000 2.386 51 c HA -0.172 4.399 4.570 0.001 0.000 0.279 51 c C 2.548 176.590 174.090 -0.080 0.000 1.208 51 c CA 1.145 57.358 56.329 -0.193 0.000 1.747 51 c CB -1.552 40.813 42.510 -0.240 0.000 2.046 51 c HN 0.669 nan 8.230 nan 0.000 0.453 52 Y N 1.499 121.574 120.300 -0.375 0.000 2.556 52 Y HA -0.001 4.549 4.550 0.000 0.000 0.290 52 Y C 2.414 178.205 175.900 -0.182 0.000 1.149 52 Y CA 1.009 58.938 58.100 -0.285 0.000 1.329 52 Y CB -1.433 36.841 38.460 -0.311 0.000 0.975 52 Y HN 0.500 nan 8.280 nan 0.000 0.561 53 G N 0.173 108.957 108.800 -0.027 0.000 2.434 53 G HA2 -0.217 3.743 3.960 0.001 0.000 0.214 53 G HA3 -0.217 3.743 3.960 0.001 0.000 0.214 53 G C 1.862 176.732 174.900 -0.049 0.000 1.202 53 G CA 0.493 45.565 45.100 -0.046 0.000 0.788 53 G HN 0.157 nan 8.290 nan 0.000 0.539 54 R N 0.152 120.613 120.500 -0.065 0.000 2.103 54 R HA -0.034 4.307 4.340 0.001 0.000 0.242 54 R C 1.522 177.787 176.300 -0.058 0.000 1.142 54 R CA 0.314 56.379 56.100 -0.059 0.000 0.960 54 R CB -1.479 28.781 30.300 -0.067 0.000 0.858 54 R HN 0.251 nan 8.270 nan 0.000 0.439 55 L N 3.703 124.883 121.223 -0.072 0.000 3.461 55 L HA 0.004 4.344 4.340 0.001 0.000 0.246 55 L C 0.887 177.712 176.870 -0.074 0.000 1.454 55 L CA -0.089 54.699 54.840 -0.088 0.000 1.091 55 L CB -2.261 39.713 42.059 -0.141 0.000 1.512 55 L HN -0.075 nan 8.230 nan 0.000 0.444 68 T N -1.651 112.751 114.554 -0.255 0.000 2.896 68 T HA -0.218 4.132 4.350 0.001 0.000 0.270 68 T C 1.314 175.788 174.700 -0.376 0.000 1.104 68 T CA 1.275 63.054 62.100 -0.535 0.000 1.115 68 T CB -0.077 68.133 68.868 -1.097 0.000 0.843 68 T HN 0.405 nan 8.240 nan 0.000 0.523 69 K N 0.166 120.497 120.400 -0.115 0.000 2.202 69 K HA 0.122 4.443 4.320 0.001 0.000 0.201 69 K C 2.608 179.246 176.600 0.064 0.000 1.051 69 K CA 1.035 57.354 56.287 0.053 0.000 0.977 69 K CB 0.068 32.626 32.500 0.096 0.000 0.792 69 K HN 0.469 nan 8.250 nan 0.000 0.469 70 S N 0.218 115.933 115.700 0.025 0.000 2.505 70 S HA -0.013 4.458 4.470 0.001 0.000 0.216 70 S C 0.276 174.887 174.600 0.017 0.000 1.018 70 S CA -0.170 58.047 58.200 0.028 0.000 0.911 70 S CB 0.188 63.401 63.200 0.022 0.000 0.818 70 S HN 0.053 nan 8.310 nan 0.000 0.497 71 D N 2.373 122.781 120.400 0.013 0.000 2.368 71 D HA 0.142 4.782 4.640 0.001 0.000 0.268 71 D C -0.373 175.954 176.300 0.045 0.000 1.298 71 D CA 0.088 54.104 54.000 0.026 0.000 0.938 71 D CB -0.104 40.709 40.800 0.022 0.000 1.101 71 D HN 0.381 nan 8.370 nan 0.000 0.509 72 I N 5.258 125.826 120.570 -0.003 0.000 2.598 72 I HA 0.001 4.172 4.170 0.001 0.000 0.284 72 I C 0.403 176.520 176.117 0.000 0.000 1.140 72 I CA -0.045 61.208 61.300 -0.080 0.000 1.420 72 I CB 0.070 38.033 38.000 -0.061 0.000 1.387 72 I HN 0.296 nan 8.210 nan 0.000 0.553 73 Y N 3.021 123.371 120.300 0.082 0.000 2.772 73 Y HA 0.872 5.423 4.550 0.002 0.000 0.324 73 Y C -0.298 175.683 175.900 0.134 0.000 1.169 73 Y CA -1.685 56.465 58.100 0.084 0.000 1.198 73 Y CB 0.405 38.908 38.460 0.071 0.000 1.402 73 Y HN 0.420 nan 8.280 nan 0.000 0.577 74 S N 0.274 116.245 115.700 0.452 0.000 2.521 74 S HA 0.705 5.175 4.470 0.001 0.000 0.295 74 S C -1.713 173.146 174.600 0.431 0.000 1.098 74 S CA -0.754 57.629 58.200 0.304 0.000 0.999 74 S CB 1.280 64.560 63.200 0.133 0.000 1.034 74 S HN 0.923 nan 8.310 nan 0.000 0.483 75 Y N -0.878 119.535 120.300 0.189 0.000 2.624 75 Y HA 0.819 5.370 4.550 0.001 0.000 0.334 75 Y C -0.750 175.213 175.900 0.104 0.000 1.155 75 Y CA -1.035 57.158 58.100 0.155 0.000 1.046 75 Y CB 0.631 39.227 38.460 0.226 0.000 1.316 75 Y HN 0.805 nan 8.280 nan 0.000 0.457 76 S N 2.130 117.835 115.700 0.009 0.000 2.740 76 S HA 0.817 5.288 4.470 0.001 0.000 0.300 76 S C -1.868 172.777 174.600 0.074 0.000 1.147 76 S CA -0.970 57.171 58.200 -0.099 0.000 0.871 76 S CB 2.113 65.291 63.200 -0.036 0.000 1.173 76 S HN 1.069 nan 8.310 nan 0.000 0.510 77 L N 0.972 122.220 121.223 0.041 0.000 2.388 77 L HA 0.598 4.939 4.340 0.001 0.000 0.267 77 L C -0.764 176.150 176.870 0.073 0.000 0.995 77 L CA -0.214 54.686 54.840 0.100 0.000 0.864 77 L CB 1.136 43.253 42.059 0.097 0.000 1.216 77 L HN 0.802 nan 8.230 nan 0.000 0.430 78 K N 3.233 123.695 120.400 0.104 0.000 2.259 78 K HA 0.342 4.662 4.320 0.001 0.000 0.252 78 K C 0.007 176.696 176.600 0.147 0.000 0.936 78 K CA -0.489 55.855 56.287 0.095 0.000 0.810 78 K CB 1.429 33.978 32.500 0.083 0.000 1.143 78 K HN 0.540 nan 8.250 nan 0.000 0.427 79 E N 1.459 121.725 120.200 0.110 0.000 2.494 79 E HA -0.275 4.076 4.350 0.001 0.000 0.249 79 E C 0.361 176.960 176.600 -0.003 0.000 1.184 79 E CA 0.818 57.289 56.400 0.119 0.000 0.727 79 E CB -1.344 28.506 29.700 0.251 0.000 1.281 79 E HN 1.098 nan 8.360 nan 0.000 0.405 80 G N -1.307 107.467 108.800 -0.042 0.000 2.153 80 G HA2 -0.347 3.614 3.960 0.001 0.000 0.252 80 G HA3 -0.347 3.614 3.960 0.001 0.000 0.252 80 G C -0.392 174.366 174.900 -0.238 0.000 0.994 80 G CA 0.627 45.627 45.100 -0.166 0.000 0.698 80 G HN 0.314 nan 8.290 nan 0.000 0.521 81 Y N -0.721 119.598 120.300 0.031 0.000 2.376 81 Y HA 0.673 5.224 4.550 0.001 0.000 0.340 81 Y C 0.749 176.686 175.900 0.062 0.000 0.965 81 Y CA -1.294 56.826 58.100 0.034 0.000 1.078 81 Y CB 1.303 39.777 38.460 0.023 0.000 1.193 81 Y HN 0.117 nan 8.280 nan 0.000 0.452 82 I N 2.807 123.520 120.570 0.238 0.000 2.428 82 I HA 0.324 4.495 4.170 0.001 0.000 0.289 82 I C -0.121 176.103 176.117 0.178 0.000 1.019 82 I CA 0.115 61.548 61.300 0.221 0.000 1.351 82 I CB 1.086 39.186 38.000 0.166 0.000 1.412 82 I HN 0.563 nan 8.210 nan 0.000 0.513 83 T N 4.966 119.637 114.554 0.194 0.000 2.841 83 T HA 0.330 4.680 4.350 0.001 0.000 0.285 83 T C -0.578 174.221 174.700 0.166 0.000 0.991 83 T CA -0.359 61.816 62.100 0.126 0.000 0.966 83 T CB 0.928 69.850 68.868 0.091 0.000 0.962 83 T HN 0.501 nan 8.240 nan 0.000 0.438 84 c N 2.878 121.541 118.600 0.104 0.000 2.466 84 c HA 0.830 5.400 4.570 0.001 0.000 0.379 84 c C 1.405 175.552 174.090 0.096 0.000 1.251 84 c CA -0.344 56.057 56.329 0.120 0.000 2.263 84 c CB 0.274 42.782 42.510 -0.003 0.000 2.511 84 c HN 1.066 nan 8.230 nan 0.000 0.573 85 G N 1.782 110.655 108.800 0.122 0.000 2.597 85 G HA2 0.534 4.495 3.960 0.001 0.000 0.317 85 G HA3 0.534 4.495 3.960 0.001 0.000 0.317 85 G C -0.669 174.267 174.900 0.061 0.000 1.230 85 G CA -0.435 44.712 45.100 0.078 0.000 0.996 85 G HN 0.655 nan 8.290 nan 0.000 0.490 89 T N -0.705 113.863 114.554 0.022 0.000 2.919 89 T HA 0.174 4.524 4.350 0.001 0.000 0.302 89 T C 1.468 176.166 174.700 -0.004 0.000 1.031 89 T CA 0.628 62.732 62.100 0.007 0.000 1.127 89 T CB 1.302 70.174 68.868 0.007 0.000 0.952 89 T HN 0.717 nan 8.240 nan 0.000 0.540 90 N N 1.314 120.006 118.700 -0.015 0.000 2.073 90 N HA -0.243 4.498 4.740 0.001 0.000 0.199 90 N C 1.760 177.247 175.510 -0.039 0.000 1.023 90 N CA 2.212 55.246 53.050 -0.027 0.000 0.880 90 N CB -0.635 37.835 38.487 -0.028 0.000 1.052 90 N HN 0.779 nan 8.380 nan 0.000 0.449 91 c N 0.887 119.465 118.600 -0.038 0.000 2.367 91 c HA -0.128 4.443 4.570 0.001 0.000 0.276 91 c C 2.653 176.709 174.090 -0.055 0.000 1.195 91 c CA 1.062 57.358 56.329 -0.054 0.000 1.756 91 c CB -1.318 41.165 42.510 -0.044 0.000 2.046 91 c HN 0.587 nan 8.230 nan 0.000 0.453 92 E N 0.274 120.467 120.200 -0.010 0.000 2.058 92 E HA -0.199 4.152 4.350 0.001 0.000 0.194 92 E C 2.216 178.782 176.600 -0.057 0.000 0.997 92 E CA 1.540 57.962 56.400 0.037 0.000 0.801 92 E CB -0.233 29.537 29.700 0.117 0.000 0.746 92 E HN 0.715 nan 8.360 nan 0.000 0.450 93 E N 0.744 120.915 120.200 -0.049 0.000 2.085 93 E HA -0.254 4.097 4.350 0.001 0.000 0.194 93 E C 2.121 178.637 176.600 -0.141 0.000 0.994 93 E CA 0.905 57.254 56.400 -0.086 0.000 0.801 93 E CB -0.226 29.445 29.700 -0.048 0.000 0.743 93 E HN 0.152 nan 8.360 nan 0.000 0.453 94 Q N 1.014 120.744 119.800 -0.117 0.000 2.030 94 Q HA -0.074 4.267 4.340 0.001 0.000 0.204 94 Q C 2.368 178.263 176.000 -0.175 0.000 0.986 94 Q CA 1.200 56.927 55.803 -0.127 0.000 0.843 94 Q CB -0.508 28.167 28.738 -0.105 0.000 0.904 94 Q HN 0.385 nan 8.270 nan 0.000 0.420 95 I N -0.577 119.870 120.570 -0.205 0.000 2.127 95 I HA -0.365 3.805 4.170 0.001 0.000 0.241 95 I C 2.591 178.475 176.117 -0.389 0.000 1.075 95 I CA 1.212 62.361 61.300 -0.250 0.000 1.334 95 I CB -0.496 37.387 38.000 -0.194 0.000 1.040 95 I HN 0.302 nan 8.210 nan 0.000 0.405 96 c N 1.203 119.355 118.600 -0.747 0.000 2.401 96 c HA -0.180 4.390 4.570 0.001 0.000 0.276 96 c C 2.806 176.583 174.090 -0.521 0.000 1.233 96 c CA 1.258 56.899 56.329 -1.146 0.000 1.753 96 c CB -1.047 40.842 42.510 -1.036 0.000 2.029 96 c HN 0.448 nan 8.230 nan 0.000 0.478 97 E N -0.399 119.610 120.200 -0.319 0.000 2.204 97 E HA -0.131 4.219 4.350 0.001 0.000 0.194 97 E C 2.236 178.726 176.600 -0.183 0.000 0.989 97 E CA 1.245 57.524 56.400 -0.202 0.000 0.824 97 E CB -0.573 29.041 29.700 -0.144 0.000 0.756 97 E HN 0.763 nan 8.360 nan 0.000 0.477 98 c N 1.289 119.786 118.600 -0.171 0.000 2.440 98 c HA -0.096 4.475 4.570 0.001 0.000 0.278 98 c C 2.041 176.030 174.090 -0.169 0.000 1.295 98 c CA 0.574 56.833 56.329 -0.116 0.000 1.738 98 c CB -0.569 41.942 42.510 0.002 0.000 1.987 98 c HN 0.376 nan 8.230 nan 0.000 0.492 99 D N -0.117 120.107 120.400 -0.293 0.000 2.213 99 D HA -0.050 4.591 4.640 0.001 0.000 0.205 99 D C 2.320 178.442 176.300 -0.296 0.000 0.961 99 D CA 0.515 54.140 54.000 -0.625 0.000 0.853 99 D CB -0.492 40.058 40.800 -0.417 0.000 0.967 99 D HN 0.438 nan 8.370 nan 0.000 0.496 100 R N 0.984 121.356 120.500 -0.214 0.000 2.073 100 R HA -0.089 4.251 4.340 0.001 0.000 0.234 100 R C 2.058 178.293 176.300 -0.107 0.000 1.134 100 R CA 0.997 57.021 56.100 -0.126 0.000 0.952 100 R CB -0.220 30.009 30.300 -0.118 0.000 0.850 100 R HN 0.026 nan 8.270 nan 0.000 0.433 101 V N 1.044 120.877 119.914 -0.135 0.000 2.343 101 V HA -0.212 3.909 4.120 0.001 0.000 0.247 101 V C 2.555 178.533 176.094 -0.192 0.000 1.051 101 V CA 1.874 64.096 62.300 -0.131 0.000 1.036 101 V CB -0.900 30.850 31.823 -0.122 0.000 0.654 101 V HN 0.466 nan 8.190 nan 0.000 0.451 102 A N 0.258 122.924 122.820 -0.258 0.000 1.877 102 A HA -0.084 4.236 4.320 0.001 0.000 0.216 102 A C 2.469 179.697 177.584 -0.593 0.000 1.186 102 A CA 2.116 53.881 52.037 -0.453 0.000 0.620 102 A CB -0.917 17.810 19.000 -0.455 0.000 0.822 102 A HN 0.567 nan 8.150 nan 0.000 0.443 103 A N -0.394 122.329 122.820 -0.162 0.000 1.883 103 A HA -0.231 4.090 4.320 0.001 0.000 0.217 103 A C 1.948 179.445 177.584 -0.144 0.000 1.186 103 A CA 1.978 53.972 52.037 -0.071 0.000 0.624 103 A CB -0.620 18.430 19.000 0.085 0.000 0.822 103 A HN 0.611 nan 8.150 nan 0.000 0.444 104 E N -1.339 118.790 120.200 -0.119 0.000 2.204 104 E HA -0.158 4.193 4.350 0.001 0.000 0.194 104 E C 1.957 178.495 176.600 -0.103 0.000 0.989 104 E CA 0.926 57.281 56.400 -0.076 0.000 0.824 104 E CB -0.272 29.402 29.700 -0.043 0.000 0.756 104 E HN 0.681 nan 8.360 nan 0.000 0.477 105 c N -0.322 118.151 118.600 -0.211 0.000 2.476 105 c HA -0.087 4.483 4.570 0.001 0.000 0.278 105 c C 2.189 176.211 174.090 -0.113 0.000 1.274 105 c CA 0.322 56.530 56.329 -0.201 0.000 1.713 105 c CB -1.058 41.266 42.510 -0.310 0.000 2.039 105 c HN 0.399 nan 8.230 nan 0.000 0.484 106 F N 2.032 121.940 119.950 -0.070 0.000 2.126 106 F HA -0.060 4.468 4.527 0.001 0.000 0.299 106 F C 2.489 178.251 175.800 -0.063 0.000 1.096 106 F CA 1.913 59.858 58.000 -0.091 0.000 1.255 106 F CB -1.234 37.528 39.000 -0.397 0.000 0.997 106 F HN 0.287 nan 8.300 nan 0.000 0.479 107 R N 0.670 121.215 120.500 0.076 0.000 2.120 107 R HA -0.089 4.251 4.340 0.001 0.000 0.234 107 R C 2.104 178.423 176.300 0.031 0.000 1.123 107 R CA 1.295 57.410 56.100 0.024 0.000 0.975 107 R CB -0.414 29.876 30.300 -0.017 0.000 0.866 107 R HN 0.005 nan 8.270 nan 0.000 0.446 108 R N 0.307 120.826 120.500 0.032 0.000 2.148 108 R HA 0.084 4.425 4.340 0.001 0.000 0.223 108 R C 0.127 176.463 176.300 0.060 0.000 1.088 108 R CA 0.851 56.971 56.100 0.034 0.000 0.985 108 R CB -0.022 30.289 30.300 0.020 0.000 0.880 108 R HN 0.361 nan 8.270 nan 0.000 0.451 109 N N 0.866 119.627 118.700 0.101 0.000 2.635 109 N HA 0.089 4.830 4.740 0.001 0.000 0.307 109 N C 0.876 176.482 175.510 0.160 0.000 1.433 109 N CA -0.010 53.119 53.050 0.132 0.000 0.973 109 N CB 0.954 39.543 38.487 0.170 0.000 1.304 109 N HN 0.136 nan 8.380 nan 0.000 0.507 110 L N 0.344 121.634 121.223 0.112 0.000 2.145 110 L HA -0.070 4.270 4.340 0.001 0.000 0.201 110 L C 1.219 178.150 176.870 0.101 0.000 1.075 110 L CA 1.169 56.068 54.840 0.097 0.000 0.773 110 L CB -0.122 41.949 42.059 0.020 0.000 0.936 110 L HN 0.130 nan 8.230 nan 0.000 0.451 111 D N -2.007 118.432 120.400 0.066 0.000 2.403 111 D HA -0.136 4.504 4.640 0.001 0.000 0.227 111 D C 1.069 177.408 176.300 0.066 0.000 0.995 111 D CA 0.686 54.719 54.000 0.054 0.000 0.928 111 D CB -0.322 40.498 40.800 0.033 0.000 0.887 111 D HN 0.113 nan 8.370 nan 0.000 0.529 112 T N -1.495 113.115 114.554 0.094 0.000 3.091 112 T HA 0.037 4.388 4.350 0.001 0.000 0.277 112 T C -0.307 174.453 174.700 0.101 0.000 0.996 112 T CA -0.609 61.536 62.100 0.076 0.000 0.897 112 T CB -0.310 68.604 68.868 0.077 0.000 1.109 112 T HN 0.202 nan 8.240 nan 0.000 0.534 113 Y N 3.705 124.013 120.300 0.013 0.000 2.605 113 Y HA 0.242 4.793 4.550 0.001 0.000 0.336 113 Y C 0.348 176.284 175.900 0.060 0.000 1.111 113 Y CA -0.780 57.334 58.100 0.022 0.000 1.422 113 Y CB 0.107 38.541 38.460 -0.045 0.000 1.193 113 Y HN -0.054 nan 8.280 nan 0.000 0.526 114 N N 5.560 124.096 118.700 -0.273 0.000 2.439 114 N HA -0.001 4.740 4.740 0.001 0.000 0.243 114 N C 0.483 175.767 175.510 -0.376 0.000 1.088 114 N CA 0.258 53.072 53.050 -0.394 0.000 0.940 114 N CB 0.208 38.133 38.487 -0.936 0.000 1.180 114 N HN 0.847 nan 8.380 nan 0.000 0.505 115 N N 1.615 120.227 118.700 -0.146 0.000 2.205 115 N HA -0.096 4.645 4.740 0.001 0.000 0.186 115 N C 1.582 177.051 175.510 -0.069 0.000 1.015 115 N CA 1.394 54.447 53.050 0.005 0.000 0.862 115 N CB 0.035 38.608 38.487 0.142 0.000 0.986 115 N HN 0.616 nan 8.380 nan 0.000 0.429 116 G N -1.667 107.081 108.800 -0.088 0.000 2.679 116 G HA2 -0.176 3.784 3.960 0.001 0.000 0.212 116 G HA3 -0.176 3.784 3.960 0.001 0.000 0.212 116 G C 0.593 175.523 174.900 0.051 0.000 1.137 116 G CA 0.217 45.309 45.100 -0.014 0.000 0.787 116 G HN 0.304 nan 8.290 nan 0.000 0.534 117 Y N -0.143 119.914 120.300 -0.404 0.000 2.490 117 Y HA 0.395 4.945 4.550 0.001 0.000 0.281 117 Y C 1.559 176.970 175.900 -0.816 0.000 1.174 117 Y CA -1.233 56.469 58.100 -0.663 0.000 1.295 117 Y CB -0.175 37.610 38.460 -1.126 0.000 1.062 117 Y HN 0.081 nan 8.280 nan 0.000 0.522 118 M N -0.535 118.779 119.600 -0.476 0.000 2.238 118 M HA 0.077 4.558 4.480 0.001 0.000 0.347 118 M C -0.102 175.986 176.300 -0.353 0.000 1.173 118 M CA 0.294 55.276 55.300 -0.531 0.000 1.147 118 M CB 0.164 32.393 32.600 -0.618 0.000 1.547 118 M HN 0.287 nan 8.290 nan 0.000 0.455 119 F N 1.426 121.390 119.950 0.023 0.000 3.048 119 F HA -0.301 4.226 4.527 0.001 0.000 0.287 119 F C -0.205 175.534 175.800 -0.102 0.000 0.796 119 F CA 0.546 58.499 58.000 -0.079 0.000 1.111 119 F CB -3.225 35.716 39.000 -0.098 0.000 1.320 119 F HN 0.596 nan 8.300 nan 0.000 0.430 120 Y N 3.446 123.677 120.300 -0.113 0.000 2.745 120 Y HA 0.190 4.741 4.550 0.001 0.000 0.335 120 Y C 1.205 177.019 175.900 -0.143 0.000 1.212 120 Y CA -0.368 57.628 58.100 -0.173 0.000 1.535 120 Y CB 0.242 38.501 38.460 -0.335 0.000 1.220 120 Y HN 0.020 nan 8.280 nan 0.000 0.531 121 R N 5.210 125.449 120.500 -0.433 0.000 2.504 121 R HA -0.091 4.249 4.340 0.001 0.000 0.291 121 R C -0.102 176.057 176.300 -0.236 0.000 0.974 121 R CA 0.162 56.074 56.100 -0.312 0.000 1.077 121 R CB 0.131 30.235 30.300 -0.326 0.000 0.926 121 R HN 0.793 nan 8.270 nan 0.000 0.407 125 K N 1.458 121.727 120.400 -0.219 0.000 2.555 125 K HA 0.212 4.532 4.320 0.001 0.000 0.193 125 K C 0.284 176.879 176.600 -0.008 0.000 1.032 125 K CA 0.812 56.975 56.287 -0.207 0.000 1.004 125 K CB -0.480 31.689 32.500 -0.551 0.000 0.804 125 K HN 0.358 nan 8.250 nan 0.000 0.496 126 c N 2.062 120.671 118.600 0.015 0.000 2.293 126 c HA 0.134 4.705 4.570 0.001 0.000 0.380 126 c C 0.287 174.365 174.090 -0.020 0.000 1.343 126 c CA -0.588 55.761 56.329 0.033 0.000 1.754 126 c CB -1.581 40.928 42.510 -0.002 0.000 2.265 126 c HN 0.262 nan 8.230 nan 0.000 0.579 127 T N 3.970 118.513 114.554 -0.019 0.000 2.992 127 T HA 0.267 4.618 4.350 0.001 0.000 0.299 127 T C 0.104 174.795 174.700 -0.015 0.000 1.027 127 T CA 0.468 62.556 62.100 -0.021 0.000 1.001 127 T CB -0.316 68.537 68.868 -0.025 0.000 1.005 127 T HN 0.708 nan 8.240 nan 0.000 0.599 128 E N 0.815 121.007 120.200 -0.014 0.000 2.409 128 E HA 0.153 4.503 4.350 0.001 0.000 0.280 128 E C -1.246 175.354 176.600 -0.001 0.000 1.079 128 E CA -0.968 55.426 56.400 -0.009 0.000 0.840 128 E CB 0.460 30.151 29.700 -0.016 0.000 1.309 128 E HN 0.054 nan 8.360 nan 0.000 0.447 129 T N 2.132 116.690 114.554 0.006 0.000 2.761 129 T HA 0.158 4.509 4.350 0.001 0.000 0.287 129 T C 0.146 174.864 174.700 0.029 0.000 0.931 129 T CA 0.189 62.300 62.100 0.019 0.000 1.164 129 T CB -0.167 68.712 68.868 0.018 0.000 0.876 129 T HN 0.415 nan 8.240 nan 0.000 0.534 130 S N 3.543 119.273 115.700 0.051 0.000 2.553 130 S HA -0.026 4.445 4.470 0.001 0.000 0.293 130 S C 0.642 175.296 174.600 0.089 0.000 1.296 130 S CA -0.439 57.818 58.200 0.095 0.000 1.046 130 S CB 0.490 63.782 63.200 0.153 0.000 0.810 130 S HN 0.800 nan 8.310 nan 0.000 0.505 131 E N 0.337 120.583 120.200 0.077 0.000 2.416 131 E HA 0.079 4.429 4.350 0.001 0.000 0.254 131 E C -0.127 176.534 176.600 0.103 0.000 1.241 131 E CA -0.263 56.122 56.400 -0.025 0.000 0.969 131 E CB 0.453 29.941 29.700 -0.353 0.000 0.999 131 E HN 0.587 nan 8.360 nan 0.000 0.481 132 E N 0.522 120.794 120.200 0.119 0.000 2.158 132 E HA 0.227 4.578 4.350 0.001 0.000 0.271 132 E C -1.182 175.617 176.600 0.332 0.000 0.911 132 E CA -0.613 55.901 56.400 0.190 0.000 0.767 132 E CB 0.878 30.641 29.700 0.105 0.000 1.120 132 E HN 0.529 nan 8.360 nan 0.000 0.405 133 c N 0.000 118.756 118.600 0.260 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.382 56.329 0.088 0.000 1.963 133 c CB 0.000 42.465 42.510 -0.076 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568