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 2r52_1_B DATA FIRST_RESID 28 DATA SEQUENCE KTAcRKHELY VSFQDLGWQD WIIAPKGYAA NYcDGEcSFP LNAHMNATNH DATA SEQUENCE AIVQTLVHLM NPEYVPKPCc APTKLNAISV LYFDDNSNVI LKKYRNMVVR DATA SEQUENCE AcGcH 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.622 176.600 0.036 0.000 0.988 28 K CA 0.000 56.295 56.287 0.013 0.000 0.838 28 K CB 0.000 32.505 32.500 0.008 0.000 1.064 29 T N 0.259 114.834 114.554 0.034 0.000 3.160 29 T HA 0.297 4.647 4.350 -0.000 0.000 0.257 29 T C 0.286 175.006 174.700 0.033 0.000 1.147 29 T CA 0.749 62.873 62.100 0.039 0.000 1.064 29 T CB -0.329 68.555 68.868 0.026 0.000 0.949 29 T HN 0.504 nan 8.240 nan 0.000 0.526 30 A N 0.301 123.138 122.820 0.029 0.000 2.332 30 A HA 0.451 4.771 4.320 -0.000 0.000 0.258 30 A C 0.830 178.431 177.584 0.029 0.000 1.087 30 A CA -0.556 51.492 52.037 0.018 0.000 0.802 30 A CB -0.108 18.900 19.000 0.013 0.000 1.042 30 A HN 0.564 nan 8.150 nan 0.000 0.489 31 c N 2.664 121.270 118.600 0.009 0.000 2.519 31 c HA 0.464 5.034 4.570 -0.000 0.000 0.402 31 c C 0.771 174.875 174.090 0.022 0.000 1.475 31 c CA 0.182 56.518 56.329 0.011 0.000 1.504 31 c CB -2.032 40.468 42.510 -0.016 0.000 2.454 31 c HN 0.938 nan 8.230 nan 0.000 0.615 32 R N 4.195 124.725 120.500 0.049 0.000 2.747 32 R HA 0.503 4.843 4.340 -0.000 0.000 0.272 32 R C -1.521 174.803 176.300 0.040 0.000 1.032 32 R CA -1.017 55.096 56.100 0.022 0.000 0.896 32 R CB 0.678 30.964 30.300 -0.024 0.000 1.253 32 R HN 0.483 nan 8.270 nan 0.000 0.461 33 K N 1.687 122.064 120.400 -0.037 0.000 2.276 33 K HA 0.212 4.532 4.320 -0.000 0.000 0.285 33 K C -1.296 175.204 176.600 -0.165 0.000 1.062 33 K CA -0.291 55.954 56.287 -0.070 0.000 0.918 33 K CB 0.520 32.979 32.500 -0.068 0.000 1.055 33 K HN 0.642 nan 8.250 nan 0.000 0.477 34 H N 2.043 120.844 119.070 -0.448 0.000 2.459 34 H HA 0.195 4.751 4.556 -0.000 0.000 0.332 34 H C -0.313 174.809 175.328 -0.345 0.000 1.094 34 H CA -0.427 55.316 56.048 -0.509 0.000 1.224 34 H CB 1.120 30.280 29.762 -1.003 0.000 1.449 34 H HN 0.446 nan 8.280 nan 0.000 0.484 35 E N 2.050 122.199 120.200 -0.084 0.000 2.414 35 E HA 0.144 4.494 4.350 -0.000 0.000 0.263 35 E C -0.684 175.973 176.600 0.096 0.000 1.000 35 E CA -0.134 56.263 56.400 -0.005 0.000 0.914 35 E CB 1.024 30.716 29.700 -0.013 0.000 0.948 35 E HN 0.328 nan 8.360 nan 0.000 0.444 36 L N 4.779 126.054 121.223 0.087 0.000 2.661 36 L HA 0.215 4.554 4.340 -0.000 0.000 0.263 36 L C -1.853 174.992 176.870 -0.042 0.000 0.956 36 L CA -0.592 54.304 54.840 0.093 0.000 0.918 36 L CB 1.037 43.220 42.059 0.207 0.000 1.280 36 L HN 0.412 nan 8.230 nan 0.000 0.416 37 Y N 4.678 124.893 120.300 -0.143 0.000 2.316 37 Y HA 0.696 5.246 4.550 -0.000 0.000 0.331 37 Y C -0.706 175.006 175.900 -0.314 0.000 1.083 37 Y CA -0.132 57.826 58.100 -0.237 0.000 1.206 37 Y CB 1.337 39.695 38.460 -0.170 0.000 1.195 37 Y HN 0.426 nan 8.280 nan 0.000 0.497 38 V N 5.940 125.248 119.914 -1.011 0.000 2.417 38 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 38 V C -0.372 175.179 176.094 -0.905 0.000 1.024 38 V CA -0.774 61.040 62.300 -0.810 0.000 0.861 38 V CB 1.466 32.768 31.823 -0.869 0.000 0.985 38 V HN 0.803 nan 8.190 nan 0.000 0.436 39 S N 3.754 119.188 115.700 -0.443 0.000 2.457 39 S HA 0.463 4.933 4.470 -0.000 0.000 0.289 39 S C 0.661 175.079 174.600 -0.302 0.000 1.163 39 S CA -0.473 57.566 58.200 -0.268 0.000 1.078 39 S CB 0.416 63.608 63.200 -0.014 0.000 0.987 39 S HN 0.448 nan 8.310 nan 0.000 0.482 40 F N 3.028 122.909 119.950 -0.114 0.000 2.451 40 F HA 0.014 4.541 4.527 -0.000 0.000 0.299 40 F C 2.414 178.149 175.800 -0.109 0.000 1.101 40 F CA 0.879 58.786 58.000 -0.154 0.000 1.436 40 F CB -0.443 38.510 39.000 -0.078 0.000 1.074 40 F HN 0.697 nan 8.300 nan 0.000 0.553 41 Q N 0.261 120.118 119.800 0.095 0.000 2.123 41 Q HA -0.150 4.190 4.340 -0.000 0.000 0.199 41 Q C 1.711 177.720 176.000 0.015 0.000 0.966 41 Q CA 1.497 57.343 55.803 0.071 0.000 0.845 41 Q CB -0.031 28.743 28.738 0.061 0.000 0.907 41 Q HN 0.272 nan 8.270 nan 0.000 0.439 42 D N 0.362 120.736 120.400 -0.043 0.000 2.178 42 D HA -0.132 4.508 4.640 -0.000 0.000 0.201 42 D C 1.657 177.891 176.300 -0.110 0.000 0.980 42 D CA 0.938 54.895 54.000 -0.072 0.000 0.842 42 D CB 0.147 40.886 40.800 -0.103 0.000 0.948 42 D HN 0.364 nan 8.370 nan 0.000 0.472 43 L N -0.449 120.651 121.223 -0.204 0.000 2.492 43 L HA 0.113 4.453 4.340 -0.000 0.000 0.223 43 L C 1.628 178.437 176.870 -0.102 0.000 1.132 43 L CA 0.455 55.078 54.840 -0.360 0.000 0.850 43 L CB -0.040 41.413 42.059 -1.011 0.000 0.966 43 L HN 0.087 nan 8.230 nan 0.000 0.454 44 G N -1.220 107.615 108.800 0.058 0.000 2.159 44 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.256 44 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.256 44 G C 0.216 175.387 174.900 0.452 0.000 0.977 44 G CA 0.102 45.339 45.100 0.229 0.000 0.652 44 G HN 0.356 nan 8.290 nan 0.000 0.531 45 W N 1.204 122.583 121.300 0.131 0.000 3.256 45 W HA 0.249 4.909 4.660 -0.000 0.000 0.269 45 W C 2.131 178.507 176.519 -0.238 0.000 1.310 45 W CA 0.419 57.779 57.345 0.025 0.000 1.673 45 W CB -0.365 28.995 29.460 -0.165 0.000 1.115 45 W HN 0.612 nan 8.180 nan 0.000 0.686 46 Q N 0.257 120.154 119.800 0.161 0.000 2.591 46 Q HA -0.137 4.203 4.340 -0.000 0.000 0.219 46 Q C 0.430 176.480 176.000 0.083 0.000 0.981 46 Q CA 1.295 57.149 55.803 0.085 0.000 0.945 46 Q CB -0.393 28.417 28.738 0.120 0.000 0.985 46 Q HN 0.232 nan 8.270 nan 0.000 0.542 47 D N 0.163 120.647 120.400 0.139 0.000 2.269 47 D HA -0.027 4.613 4.640 -0.000 0.000 0.220 47 D C 1.903 178.372 176.300 0.282 0.000 0.962 47 D CA 1.030 55.160 54.000 0.216 0.000 0.884 47 D CB -0.313 40.647 40.800 0.265 0.000 1.023 47 D HN 0.516 nan 8.370 nan 0.000 0.484 48 W N 1.437 122.806 121.300 0.115 0.000 2.539 48 W HA 0.252 4.912 4.660 -0.000 0.000 0.281 48 W C 0.755 177.358 176.519 0.141 0.000 1.220 48 W CA -0.174 57.264 57.345 0.155 0.000 1.332 48 W CB -0.818 28.684 29.460 0.071 0.000 1.095 48 W HN -0.232 nan 8.180 nan 0.000 0.571 49 I N 2.115 122.302 120.570 -0.638 0.000 2.452 49 I HA -0.035 4.135 4.170 -0.000 0.000 0.287 49 I C 1.298 177.274 176.117 -0.236 0.000 1.079 49 I CA -0.022 60.923 61.300 -0.592 0.000 1.387 49 I CB 1.089 38.382 38.000 -1.179 0.000 1.404 49 I HN -0.185 nan 8.210 nan 0.000 0.522 50 I N 5.474 125.951 120.570 -0.155 0.000 2.628 50 I HA 0.154 4.324 4.170 -0.000 0.000 0.255 50 I C 0.924 177.015 176.117 -0.043 0.000 1.119 50 I CA 0.515 61.749 61.300 -0.109 0.000 1.448 50 I CB 0.160 38.014 38.000 -0.243 0.000 1.133 50 I HN 0.647 nan 8.210 nan 0.000 0.438 51 A N 1.065 123.863 122.820 -0.038 0.000 2.517 51 A HA 0.635 4.955 4.320 -0.000 0.000 0.297 51 A C -2.696 174.930 177.584 0.069 0.000 1.050 51 A CA -1.102 50.956 52.037 0.034 0.000 0.694 51 A CB 1.020 20.029 19.000 0.016 0.000 1.277 51 A HN -0.175 nan 8.150 nan 0.000 0.400 52 P HA 0.376 nan 4.420 nan 0.000 0.293 52 P C -0.027 177.452 177.300 0.299 0.000 1.304 52 P CA -0.130 63.090 63.100 0.200 0.000 0.767 52 P CB 1.029 32.846 31.700 0.195 0.000 1.247 53 K N -1.463 119.075 120.400 0.230 0.000 2.361 53 K HA 0.327 4.647 4.320 -0.000 0.000 0.196 53 K C 0.929 177.613 176.600 0.140 0.000 1.039 53 K CA 0.606 57.033 56.287 0.233 0.000 1.001 53 K CB -0.347 32.245 32.500 0.154 0.000 0.795 53 K HN 0.776 nan 8.250 nan 0.000 0.495 54 G N -1.288 107.512 108.800 0.000 0.000 2.430 54 G HA2 0.432 4.392 3.960 -0.000 0.000 0.300 54 G HA3 0.432 4.392 3.960 -0.000 0.000 0.300 54 G C -1.983 172.707 174.900 -0.349 0.000 1.330 54 G CA -0.533 44.269 45.100 -0.497 0.000 0.813 54 G HN 0.049 nan 8.290 nan 0.000 0.487 55 Y N -2.767 116.883 120.300 -1.083 0.000 2.702 55 Y HA 0.767 5.317 4.550 -0.000 0.000 0.336 55 Y C -0.338 175.147 175.900 -0.691 0.000 1.203 55 Y CA -1.383 56.354 58.100 -0.605 0.000 1.072 55 Y CB 0.980 39.266 38.460 -0.291 0.000 1.327 55 Y HN 1.473 nan 8.280 nan 0.000 0.456 56 A N 1.368 123.994 122.820 -0.324 0.000 2.437 56 A HA 0.643 4.963 4.320 -0.000 0.000 0.303 56 A C 0.842 178.256 177.584 -0.283 0.000 1.324 56 A CA 0.144 52.027 52.037 -0.255 0.000 0.983 56 A CB -0.586 18.421 19.000 0.012 0.000 1.142 56 A HN 1.485 nan 8.150 nan 0.000 0.541 57 A N 3.355 125.849 122.820 -0.543 0.000 1.911 57 A HA 0.229 4.549 4.320 -0.000 0.000 0.212 57 A C 0.868 178.423 177.584 -0.048 0.000 1.189 57 A CA 0.932 52.794 52.037 -0.292 0.000 0.639 57 A CB -0.660 18.071 19.000 -0.448 0.000 0.839 57 A HN 1.001 nan 8.150 nan 0.000 0.449 58 N N -3.374 115.312 118.700 -0.024 0.000 6.259 58 N HA -0.148 4.592 4.740 -0.000 0.000 0.399 58 N C -0.686 174.945 175.510 0.202 0.000 1.019 58 N CA 1.320 54.416 53.050 0.076 0.000 2.057 58 N CB -0.609 37.888 38.487 0.016 0.000 0.704 58 N HN 0.991 nan 8.380 nan 0.000 0.552 59 Y N -3.414 116.893 120.300 0.013 0.000 2.641 59 Y HA 0.674 5.224 4.550 -0.000 0.000 0.333 59 Y C -1.318 174.600 175.900 0.031 0.000 1.174 59 Y CA -1.267 56.836 58.100 0.005 0.000 1.057 59 Y CB 0.546 38.986 38.460 -0.033 0.000 1.322 59 Y HN 0.630 nan 8.280 nan 0.000 0.457 60 c N 2.399 121.048 118.600 0.082 0.000 2.350 60 c HA 0.761 5.331 4.570 -0.000 0.000 0.348 60 c C -0.623 173.477 174.090 0.017 0.000 1.260 60 c CA 0.275 56.607 56.329 0.005 0.000 1.966 60 c CB 0.311 42.849 42.510 0.046 0.000 2.380 60 c HN 0.740 nan 8.230 nan 0.000 0.535 61 D N -0.149 120.201 120.400 -0.083 0.000 2.654 61 D HA 0.653 5.293 4.640 -0.000 0.000 0.231 61 D C -0.450 175.822 176.300 -0.047 0.000 1.239 61 D CA 0.744 54.681 54.000 -0.105 0.000 0.790 61 D CB 2.076 42.702 40.800 -0.289 0.000 1.480 61 D HN 1.121 nan 8.370 nan 0.000 0.442 62 G N 1.212 109.997 108.800 -0.024 0.000 2.335 62 G HA2 0.185 4.145 3.960 -0.000 0.000 0.592 62 G HA3 0.185 4.145 3.960 -0.000 0.000 0.592 62 G C -1.203 173.690 174.900 -0.012 0.000 1.442 62 G CA -0.866 44.239 45.100 0.007 0.000 0.976 62 G HN 0.492 nan 8.290 nan 0.000 0.652 63 E N -0.889 119.302 120.200 -0.014 0.000 2.331 63 E HA 0.472 4.822 4.350 -0.000 0.000 0.272 63 E C -0.348 176.217 176.600 -0.057 0.000 1.036 63 E CA -0.493 55.884 56.400 -0.038 0.000 0.864 63 E CB 0.797 30.480 29.700 -0.028 0.000 1.035 63 E HN 0.529 nan 8.360 nan 0.000 0.408 64 c N 4.214 122.758 118.600 -0.094 0.000 2.239 64 c HA 0.545 5.115 4.570 -0.000 0.000 0.323 64 c C -0.372 173.604 174.090 -0.191 0.000 1.205 64 c CA -0.299 55.954 56.329 -0.127 0.000 1.584 64 c CB -1.208 41.226 42.510 -0.126 0.000 2.201 64 c HN 0.669 nan 8.230 nan 0.000 0.475 65 S N 2.294 117.872 115.700 -0.202 0.000 2.661 65 S HA 0.731 5.201 4.470 -0.000 0.000 0.268 65 S C -1.054 173.383 174.600 -0.271 0.000 1.162 65 S CA -0.721 57.300 58.200 -0.298 0.000 0.817 65 S CB 0.418 63.542 63.200 -0.127 0.000 1.141 65 S HN 0.257 nan 8.310 nan 0.000 0.477 66 F N 2.814 122.774 119.950 0.016 0.000 2.429 66 F HA 0.516 5.043 4.527 -0.000 0.000 0.348 66 F C -1.281 174.523 175.800 0.007 0.000 1.109 66 F CA -1.427 56.577 58.000 0.008 0.000 1.232 66 F CB -0.209 38.796 39.000 0.009 0.000 1.157 66 F HN 0.426 nan 8.300 nan 0.000 0.564 67 P HA 0.287 nan 4.420 nan 0.000 0.277 67 P C -1.129 176.253 177.300 0.137 0.000 1.240 67 P CA -0.360 62.863 63.100 0.205 0.000 0.798 67 P CB 1.286 33.049 31.700 0.104 0.000 0.979 68 L N 2.408 123.730 121.223 0.164 0.000 2.272 68 L HA 0.278 4.618 4.340 -0.000 0.000 0.284 68 L C 0.827 177.718 176.870 0.035 0.000 1.045 68 L CA -0.756 54.125 54.840 0.068 0.000 0.842 68 L CB 0.236 42.341 42.059 0.077 0.000 1.224 68 L HN 0.439 nan 8.230 nan 0.000 0.430 69 N N 1.823 120.529 118.700 0.009 0.000 2.412 69 N HA 0.010 4.750 4.740 -0.000 0.000 0.254 69 N C 1.185 176.660 175.510 -0.058 0.000 1.232 69 N CA 0.630 53.663 53.050 -0.027 0.000 0.880 69 N CB 1.358 39.844 38.487 -0.002 0.000 1.076 69 N HN 0.682 nan 8.380 nan 0.000 0.458 70 A N 3.627 126.365 122.820 -0.137 0.000 1.986 70 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 70 A C 1.599 179.121 177.584 -0.104 0.000 1.171 70 A CA 1.401 53.353 52.037 -0.142 0.000 0.640 70 A CB -0.750 18.129 19.000 -0.202 0.000 0.811 70 A HN 0.857 nan 8.150 nan 0.000 0.451 71 H N -0.791 118.275 119.070 -0.005 0.000 2.491 71 H HA 0.034 4.590 4.556 -0.000 0.000 0.290 71 H C 1.617 176.932 175.328 -0.022 0.000 1.050 71 H CA 1.265 57.308 56.048 -0.010 0.000 1.309 71 H CB -0.328 29.428 29.762 -0.010 0.000 1.392 71 H HN 0.527 nan 8.280 nan 0.000 0.554 72 M N 0.517 120.156 119.600 0.065 0.000 2.682 72 M HA -0.045 4.434 4.480 -0.000 0.000 0.235 72 M C -0.077 176.183 176.300 -0.067 0.000 1.114 72 M CA 0.096 55.391 55.300 -0.009 0.000 1.053 72 M CB -0.517 32.063 32.600 -0.034 0.000 1.599 72 M HN 0.121 nan 8.290 nan 0.000 0.520 73 N N 1.174 119.862 118.700 -0.019 0.000 2.693 73 N HA -0.178 4.562 4.740 -0.000 0.000 0.255 73 N C -0.106 175.356 175.510 -0.081 0.000 0.975 73 N CA 0.470 53.506 53.050 -0.022 0.000 0.792 73 N CB -1.017 37.481 38.487 0.018 0.000 0.931 73 N HN 0.499 nan 8.380 nan 0.000 0.541 74 A N 0.191 122.962 122.820 -0.083 0.000 2.540 74 A HA 0.320 4.640 4.320 -0.000 0.000 0.239 74 A C 1.203 178.789 177.584 0.002 0.000 1.061 74 A CA 0.425 52.412 52.037 -0.084 0.000 0.758 74 A CB 0.157 19.132 19.000 -0.041 0.000 0.991 74 A HN 0.434 nan 8.150 nan 0.000 0.502 75 T N 0.786 115.370 114.554 0.051 0.000 2.816 75 T HA 0.188 4.538 4.350 -0.000 0.000 0.282 75 T C 1.112 175.876 174.700 0.107 0.000 0.993 75 T CA -0.351 61.819 62.100 0.117 0.000 0.994 75 T CB 0.466 69.451 68.868 0.195 0.000 1.025 75 T HN 0.567 nan 8.240 nan 0.000 0.529 76 N N 0.280 119.044 118.700 0.107 0.000 2.104 76 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 76 N C 1.726 177.291 175.510 0.091 0.000 1.024 76 N CA 1.316 54.419 53.050 0.089 0.000 0.853 76 N CB -0.804 37.729 38.487 0.076 0.000 1.008 76 N HN 0.743 nan 8.380 nan 0.000 0.424 77 H N 1.043 120.147 119.070 0.056 0.000 2.387 77 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 77 H C 1.679 177.035 175.328 0.046 0.000 1.099 77 H CA 1.686 57.764 56.048 0.051 0.000 1.315 77 H CB 0.103 29.895 29.762 0.050 0.000 1.380 77 H HN 0.193 nan 8.280 nan 0.000 0.513 78 A N 0.875 123.795 122.820 0.167 0.000 1.930 78 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 78 A C 2.812 180.392 177.584 -0.007 0.000 1.175 78 A CA 1.145 53.235 52.037 0.088 0.000 0.627 78 A CB -0.669 18.367 19.000 0.062 0.000 0.815 78 A HN 0.416 nan 8.150 nan 0.000 0.443 79 I N -0.507 120.086 120.570 0.038 0.000 2.179 79 I HA -0.222 3.948 4.170 -0.000 0.000 0.242 79 I C 2.379 178.568 176.117 0.120 0.000 1.088 79 I CA 1.188 62.560 61.300 0.120 0.000 1.357 79 I CB -0.282 37.816 38.000 0.164 0.000 1.051 79 I HN 0.157 nan 8.210 nan 0.000 0.409 80 V N 0.293 120.217 119.914 0.017 0.000 2.295 80 V HA -0.350 3.770 4.120 -0.000 0.000 0.246 80 V C 2.454 178.520 176.094 -0.046 0.000 1.049 80 V CA 2.128 64.415 62.300 -0.022 0.000 1.024 80 V CB -0.733 31.025 31.823 -0.109 0.000 0.648 80 V HN 0.508 nan 8.190 nan 0.000 0.447 81 Q N -0.394 119.320 119.800 -0.144 0.000 2.096 81 Q HA -0.224 4.116 4.340 -0.000 0.000 0.204 81 Q C 2.276 178.273 176.000 -0.005 0.000 0.982 81 Q CA 2.317 58.068 55.803 -0.087 0.000 0.850 81 Q CB -0.204 28.486 28.738 -0.080 0.000 0.901 81 Q HN 0.689 nan 8.270 nan 0.000 0.422 82 T N 1.305 115.821 114.554 -0.063 0.000 2.720 82 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 82 T C 1.669 176.407 174.700 0.064 0.000 1.037 82 T CA 1.234 63.244 62.100 -0.151 0.000 1.144 82 T CB -0.259 68.238 68.868 -0.619 0.000 0.864 82 T HN 0.184 nan 8.240 nan 0.000 0.444 83 L N 1.119 122.467 121.223 0.208 0.000 2.005 83 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 83 L C 2.522 179.474 176.870 0.137 0.000 1.072 83 L CA 1.441 56.449 54.840 0.279 0.000 0.744 83 L CB -0.754 41.450 42.059 0.241 0.000 0.895 83 L HN 0.078 nan 8.230 nan 0.000 0.433 84 V N -0.599 119.368 119.914 0.088 0.000 2.392 84 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 84 V C 2.525 178.654 176.094 0.059 0.000 1.059 84 V CA 1.981 64.313 62.300 0.054 0.000 1.051 84 V CB -1.075 30.766 31.823 0.031 0.000 0.658 84 V HN 0.716 nan 8.190 nan 0.000 0.455 85 H N -0.280 118.794 119.070 0.006 0.000 2.357 85 H HA -0.132 4.423 4.556 -0.000 0.000 0.301 85 H C 1.849 177.185 175.328 0.013 0.000 1.082 85 H CA 1.671 57.720 56.048 0.001 0.000 1.342 85 H CB -0.163 29.587 29.762 -0.020 0.000 1.389 85 H HN 0.275 nan 8.280 nan 0.000 0.511 86 L N -0.073 121.091 121.223 -0.098 0.000 2.362 86 L HA -0.049 4.291 4.340 -0.000 0.000 0.219 86 L C 1.854 178.665 176.870 -0.098 0.000 1.134 86 L CA 1.369 56.143 54.840 -0.110 0.000 0.807 86 L CB -0.401 41.716 42.059 0.096 0.000 0.927 86 L HN 0.506 nan 8.230 nan 0.000 0.447 87 M N -1.655 117.904 119.600 -0.067 0.000 2.545 87 M HA 0.157 4.637 4.480 -0.000 0.000 0.264 87 M C 0.879 177.141 176.300 -0.064 0.000 1.155 87 M CA 0.884 56.157 55.300 -0.044 0.000 1.162 87 M CB -0.078 32.515 32.600 -0.011 0.000 1.330 87 M HN 0.320 nan 8.290 nan 0.000 0.479 88 N N 1.327 119.974 118.700 -0.088 0.000 2.711 88 N HA 0.225 4.965 4.740 -0.000 0.000 0.263 88 N C -2.226 173.221 175.510 -0.105 0.000 1.667 88 N CA -1.184 51.824 53.050 -0.071 0.000 0.785 88 N CB -0.126 38.346 38.487 -0.026 0.000 1.231 88 N HN 0.005 nan 8.380 nan 0.000 0.503 89 P HA -0.163 nan 4.420 nan 0.000 0.216 89 P C 1.459 178.747 177.300 -0.019 0.000 1.150 89 P CA 2.294 65.254 63.100 -0.233 0.000 0.837 89 P CB 0.084 31.608 31.700 -0.292 0.000 0.786 90 E N -0.463 119.724 120.200 -0.021 0.000 2.204 90 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 90 E C 2.289 178.902 176.600 0.023 0.000 0.990 90 E CA 1.887 58.292 56.400 0.008 0.000 0.821 90 E CB -1.948 27.751 29.700 -0.001 0.000 0.750 90 E HN 0.524 nan 8.360 nan 0.000 0.477 91 Y N -0.383 119.929 120.300 0.021 0.000 2.217 91 Y HA 0.464 5.014 4.550 -0.000 0.000 0.286 91 Y C 1.755 177.688 175.900 0.056 0.000 1.117 91 Y CA 0.736 58.855 58.100 0.031 0.000 1.113 91 Y CB -0.120 38.352 38.460 0.020 0.000 1.053 91 Y HN 0.207 nan 8.280 nan 0.000 0.501 92 V N 3.803 123.764 119.914 0.078 0.000 2.472 92 V HA 0.392 4.512 4.120 -0.000 0.000 0.290 92 V C -2.410 173.817 176.094 0.222 0.000 1.037 92 V CA -2.251 60.117 62.300 0.114 0.000 0.908 92 V CB 1.505 33.386 31.823 0.097 0.000 0.985 92 V HN 0.508 nan 8.190 nan 0.000 0.454 93 P HA 0.366 nan 4.420 nan 0.000 0.281 93 P C -0.975 176.209 177.300 -0.194 0.000 1.281 93 P CA -0.815 62.308 63.100 0.038 0.000 0.811 93 P CB 1.200 32.899 31.700 -0.002 0.000 1.154 94 K N 0.425 120.518 120.400 -0.511 0.000 2.168 94 K HA 0.373 4.693 4.320 -0.000 0.000 0.258 94 K C -2.100 174.377 176.600 -0.206 0.000 1.010 94 K CA -1.535 54.450 56.287 -0.504 0.000 0.929 94 K CB -0.858 31.317 32.500 -0.541 0.000 0.998 94 K HN 0.344 nan 8.250 nan 0.000 0.479 95 P HA -0.044 nan 4.420 nan 0.000 0.271 95 P C -0.491 176.774 177.300 -0.059 0.000 1.233 95 P CA -0.547 62.521 63.100 -0.054 0.000 0.789 95 P CB 0.420 32.094 31.700 -0.044 0.000 0.951 96 C N 1.462 120.754 119.300 -0.014 0.000 2.366 96 C HA 0.522 4.982 4.460 -0.000 0.000 0.345 96 C C 0.424 175.415 174.990 0.003 0.000 1.209 96 C CA -0.854 58.157 59.018 -0.011 0.000 2.050 96 C CB 0.196 27.939 27.740 0.005 0.000 2.359 96 C HN 0.725 nan 8.230 nan 0.000 0.527 97 c N 5.436 124.034 118.600 -0.004 0.000 2.540 97 c HA 0.678 5.248 4.570 -0.000 0.000 0.377 97 c C 0.696 174.807 174.090 0.036 0.000 1.274 97 c CA 0.873 57.205 56.329 0.004 0.000 1.718 97 c CB -1.960 40.547 42.510 -0.004 0.000 2.391 97 c HN 1.284 nan 8.230 nan 0.000 0.565 98 A N 7.983 130.840 122.820 0.061 0.000 2.532 98 A HA 0.965 5.285 4.320 -0.000 0.000 0.290 98 A C -2.872 174.779 177.584 0.112 0.000 1.143 98 A CA -1.254 50.839 52.037 0.093 0.000 0.728 98 A CB 1.484 20.555 19.000 0.119 0.000 1.317 98 A HN 0.646 nan 8.150 nan 0.000 0.414 99 P HA 0.158 nan 4.420 nan 0.000 0.271 99 P C 0.427 177.813 177.300 0.144 0.000 1.216 99 P CA 0.376 63.536 63.100 0.100 0.000 0.776 99 P CB 0.995 32.744 31.700 0.081 0.000 0.881 100 T N -1.514 113.123 114.554 0.137 0.000 3.001 100 T HA 0.312 4.662 4.350 -0.000 0.000 0.251 100 T C 0.656 175.423 174.700 0.111 0.000 1.040 100 T CA 0.178 62.392 62.100 0.190 0.000 0.985 100 T CB -0.121 68.855 68.868 0.179 0.000 1.011 100 T HN 0.585 nan 8.240 nan 0.000 0.509 101 K N 0.834 121.281 120.400 0.078 0.000 2.588 101 K HA 0.716 5.036 4.320 -0.000 0.000 0.250 101 K C -1.616 175.016 176.600 0.054 0.000 0.972 101 K CA -0.819 55.503 56.287 0.058 0.000 0.821 101 K CB 1.047 33.575 32.500 0.046 0.000 1.249 101 K HN 0.182 nan 8.250 nan 0.000 0.442 102 L N 1.193 122.448 121.223 0.054 0.000 2.370 102 L HA 0.592 4.932 4.340 -0.000 0.000 0.266 102 L C 0.226 177.131 176.870 0.058 0.000 1.002 102 L CA -0.763 54.114 54.840 0.061 0.000 0.818 102 L CB 2.534 44.634 42.059 0.069 0.000 1.325 102 L HN 0.849 nan 8.230 nan 0.000 0.418 103 N N -0.396 118.344 118.700 0.066 0.000 2.483 103 N HA 0.840 5.580 4.740 -0.000 0.000 0.285 103 N C -0.967 174.584 175.510 0.067 0.000 1.210 103 N CA -0.722 52.365 53.050 0.061 0.000 0.931 103 N CB 1.762 40.285 38.487 0.060 0.000 1.220 103 N HN 0.743 nan 8.380 nan 0.000 0.542 104 A N 0.635 123.488 122.820 0.056 0.000 2.281 104 A HA 0.793 5.113 4.320 -0.000 0.000 0.329 104 A C -0.551 177.058 177.584 0.041 0.000 1.122 104 A CA -0.556 51.515 52.037 0.058 0.000 0.850 104 A CB 0.318 19.348 19.000 0.050 0.000 1.207 104 A HN 0.694 nan 8.150 nan 0.000 0.495 105 I N -2.236 118.355 120.570 0.034 0.000 2.865 105 I HA 0.687 4.857 4.170 -0.000 0.000 0.302 105 I C -0.552 175.604 176.117 0.064 0.000 1.140 105 I CA -0.573 60.729 61.300 0.003 0.000 1.021 105 I CB 2.379 40.291 38.000 -0.146 0.000 1.233 105 I HN 0.332 nan 8.210 nan 0.000 0.427 106 S N 3.329 119.064 115.700 0.057 0.000 2.525 106 S HA 0.724 5.194 4.470 -0.000 0.000 0.290 106 S C -0.328 174.336 174.600 0.107 0.000 1.152 106 S CA -0.652 57.597 58.200 0.082 0.000 1.072 106 S CB 1.851 65.079 63.200 0.045 0.000 1.027 106 S HN 0.744 nan 8.310 nan 0.000 0.500 107 V N 1.822 121.838 119.914 0.170 0.000 2.789 107 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 107 V C -1.242 174.960 176.094 0.179 0.000 1.073 107 V CA -1.018 61.369 62.300 0.146 0.000 0.921 107 V CB 1.663 33.542 31.823 0.094 0.000 1.009 107 V HN 0.676 nan 8.190 nan 0.000 0.426 108 L N 6.914 128.185 121.223 0.080 0.000 2.280 108 L HA 0.835 5.175 4.340 -0.000 0.000 0.287 108 L C -0.760 176.103 176.870 -0.012 0.000 1.023 108 L CA -0.082 54.753 54.840 -0.008 0.000 0.819 108 L CB 1.020 43.029 42.059 -0.084 0.000 1.212 108 L HN 0.940 nan 8.230 nan 0.000 0.420 109 Y N 2.547 122.753 120.300 -0.156 0.000 2.644 109 Y HA 0.731 5.281 4.550 -0.000 0.000 0.338 109 Y C -1.649 174.185 175.900 -0.110 0.000 1.119 109 Y CA -1.857 56.157 58.100 -0.143 0.000 1.060 109 Y CB 0.714 39.225 38.460 0.085 0.000 1.294 109 Y HN 0.308 nan 8.280 nan 0.000 0.472 110 F N 2.197 122.277 119.950 0.216 0.000 2.422 110 F HA 0.404 4.931 4.527 -0.000 0.000 0.333 110 F C 0.203 176.152 175.800 0.248 0.000 1.095 110 F CA -0.775 57.290 58.000 0.108 0.000 1.038 110 F CB 1.199 40.271 39.000 0.120 0.000 1.156 110 F HN 0.717 nan 8.300 nan 0.000 0.483 111 D N 0.309 120.897 120.400 0.313 0.000 2.539 111 D HA 0.273 4.913 4.640 -0.000 0.000 0.280 111 D C 0.978 177.362 176.300 0.140 0.000 1.208 111 D CA 0.182 54.326 54.000 0.240 0.000 1.088 111 D CB -0.568 40.318 40.800 0.142 0.000 1.149 111 D HN 0.506 nan 8.370 nan 0.000 0.596 112 D N -1.242 119.194 120.400 0.060 0.000 2.144 112 D HA -0.172 4.468 4.640 -0.000 0.000 0.199 112 D C 1.278 177.585 176.300 0.012 0.000 0.984 112 D CA 1.342 55.353 54.000 0.018 0.000 0.834 112 D CB -1.028 39.764 40.800 -0.014 0.000 0.955 112 D HN 0.559 nan 8.370 nan 0.000 0.465 113 N N -0.422 118.288 118.700 0.017 0.000 2.313 113 N HA 0.237 4.977 4.740 -0.000 0.000 0.207 113 N C 0.024 175.533 175.510 -0.001 0.000 1.141 113 N CA 0.313 53.364 53.050 0.002 0.000 0.830 113 N CB 0.625 39.114 38.487 0.002 0.000 1.008 113 N HN 0.129 nan 8.380 nan 0.000 0.481 114 S N -0.027 115.676 115.700 0.005 0.000 3.380 114 S HA -0.194 4.276 4.470 -0.000 0.000 0.300 114 S C -0.226 174.432 174.600 0.096 0.000 1.255 114 S CA 0.523 58.696 58.200 -0.044 0.000 0.963 114 S CB -1.717 61.386 63.200 -0.162 0.000 1.106 114 S HN 0.588 nan 8.310 nan 0.000 0.629 115 N N 0.550 119.322 118.700 0.120 0.000 2.530 115 N HA 0.351 5.091 4.740 -0.000 0.000 0.273 115 N C -0.195 175.403 175.510 0.146 0.000 1.173 115 N CA -0.431 52.681 53.050 0.103 0.000 0.967 115 N CB 0.816 39.316 38.487 0.022 0.000 1.109 115 N HN 0.051 nan 8.380 nan 0.000 0.453 116 V N 3.293 123.256 119.914 0.081 0.000 2.368 116 V HA 0.301 4.421 4.120 -0.000 0.000 0.266 116 V C -0.006 175.952 176.094 -0.227 0.000 1.045 116 V CA -0.389 61.847 62.300 -0.105 0.000 0.899 116 V CB -0.088 31.678 31.823 -0.095 0.000 1.006 116 V HN 0.470 nan 8.190 nan 0.000 0.470 117 I N 5.555 125.852 120.570 -0.455 0.000 2.493 117 I HA 0.495 4.665 4.170 -0.000 0.000 0.298 117 I C -0.467 175.425 176.117 -0.375 0.000 0.998 117 I CA -0.591 60.430 61.300 -0.465 0.000 1.137 117 I CB 1.867 39.463 38.000 -0.675 0.000 1.310 117 I HN 0.464 nan 8.210 nan 0.000 0.445 118 L N 6.443 127.566 121.223 -0.167 0.000 2.324 118 L HA 0.521 4.861 4.340 -0.000 0.000 0.274 118 L C -0.577 176.291 176.870 -0.003 0.000 1.012 118 L CA -0.200 54.607 54.840 -0.055 0.000 0.859 118 L CB 0.376 42.405 42.059 -0.050 0.000 1.224 118 L HN 0.563 nan 8.230 nan 0.000 0.429 119 K N 4.316 124.772 120.400 0.094 0.000 2.244 119 K HA 0.390 4.710 4.320 -0.000 0.000 0.260 119 K C -0.812 175.738 176.600 -0.084 0.000 0.951 119 K CA -0.776 55.506 56.287 -0.009 0.000 0.826 119 K CB 1.279 33.787 32.500 0.013 0.000 1.108 119 K HN 0.543 nan 8.250 nan 0.000 0.433 120 K N 4.125 124.438 120.400 -0.146 0.000 2.285 120 K HA 0.122 4.442 4.320 -0.000 0.000 0.286 120 K C -1.447 175.042 176.600 -0.186 0.000 1.072 120 K CA -0.384 55.850 56.287 -0.088 0.000 0.913 120 K CB 0.438 32.907 32.500 -0.051 0.000 1.067 120 K HN 0.474 nan 8.250 nan 0.000 0.479 121 Y N 3.452 123.755 120.300 0.005 0.000 2.353 121 Y HA 0.263 4.813 4.550 -0.000 0.000 0.340 121 Y C 0.184 176.087 175.900 0.004 0.000 0.972 121 Y CA -0.590 57.513 58.100 0.005 0.000 1.157 121 Y CB 1.147 39.605 38.460 -0.004 0.000 1.157 121 Y HN 0.512 nan 8.280 nan 0.000 0.495 122 R N 2.208 122.788 120.500 0.133 0.000 2.577 122 R HA 0.260 4.600 4.340 -0.000 0.000 0.269 122 R C 0.057 176.426 176.300 0.115 0.000 1.084 122 R CA -0.597 55.559 56.100 0.094 0.000 1.163 122 R CB 0.144 30.477 30.300 0.056 0.000 1.100 122 R HN 0.668 nan 8.270 nan 0.000 0.547 123 N N 1.097 119.851 118.700 0.090 0.000 2.696 123 N HA -0.206 4.534 4.740 -0.000 0.000 0.256 123 N C -0.266 175.313 175.510 0.115 0.000 1.031 123 N CA 0.703 53.808 53.050 0.092 0.000 0.730 123 N CB -0.389 38.147 38.487 0.080 0.000 0.894 123 N HN 0.520 nan 8.380 nan 0.000 0.544 124 M N -1.074 118.598 119.600 0.120 0.000 2.638 124 M HA 0.151 4.631 4.480 -0.000 0.000 0.256 124 M C 0.404 176.848 176.300 0.240 0.000 1.282 124 M CA 0.661 56.050 55.300 0.149 0.000 1.155 124 M CB 0.617 33.241 32.600 0.039 0.000 1.345 124 M HN -0.048 nan 8.290 nan 0.000 0.523 125 V N 1.625 121.648 119.914 0.182 0.000 2.409 125 V HA 0.317 4.437 4.120 -0.000 0.000 0.291 125 V C -0.115 176.045 176.094 0.110 0.000 1.020 125 V CA -0.899 61.508 62.300 0.179 0.000 0.848 125 V CB 2.155 34.079 31.823 0.169 0.000 0.990 125 V HN -0.108 nan 8.190 nan 0.000 0.430 126 V N 7.074 127.043 119.914 0.092 0.000 2.455 126 V HA 0.277 4.397 4.120 -0.000 0.000 0.273 126 V C 1.237 177.357 176.094 0.042 0.000 1.045 126 V CA -0.123 62.216 62.300 0.066 0.000 0.976 126 V CB 0.926 32.786 31.823 0.062 0.000 0.993 126 V HN 0.804 nan 8.190 nan 0.000 0.475 127 R N 3.251 123.774 120.500 0.037 0.000 2.123 127 R HA 0.438 4.778 4.340 -0.000 0.000 0.209 127 R C 0.491 176.794 176.300 0.004 0.000 1.078 127 R CA 0.923 57.035 56.100 0.020 0.000 1.028 127 R CB 0.393 30.707 30.300 0.024 0.000 0.939 127 R HN 0.693 nan 8.270 nan 0.000 0.463 128 A N 0.139 122.969 122.820 0.016 0.000 2.475 128 A HA 0.605 4.925 4.320 -0.000 0.000 0.301 128 A C -0.932 176.667 177.584 0.026 0.000 1.059 128 A CA -0.597 51.445 52.037 0.009 0.000 0.710 128 A CB 1.491 20.497 19.000 0.010 0.000 1.288 128 A HN 0.228 nan 8.150 nan 0.000 0.408 129 c N 0.238 118.846 118.600 0.015 0.000 2.529 129 c HA 1.028 5.598 4.570 -0.000 0.000 0.329 129 c C 0.830 174.919 174.090 -0.001 0.000 1.194 129 c CA 0.217 56.558 56.329 0.020 0.000 1.779 129 c CB 1.297 43.815 42.510 0.013 0.000 2.322 129 c HN 1.397 nan 8.230 nan 0.000 0.500 130 G N -0.138 108.645 108.800 -0.027 0.000 2.645 130 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 130 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 130 G C -1.774 173.026 174.900 -0.168 0.000 1.415 130 G CA -0.316 44.713 45.100 -0.118 0.000 0.785 130 G HN 0.777 nan 8.290 nan 0.000 0.483 131 c N 1.228 119.687 118.600 -0.234 0.000 2.264 131 c HA 0.775 5.345 4.570 -0.000 0.000 0.324 131 c C 0.055 174.001 174.090 -0.241 0.000 1.267 131 c CA -0.719 55.507 56.329 -0.172 0.000 1.618 131 c CB -0.634 41.804 42.510 -0.121 0.000 2.278 131 c HN 0.663 nan 8.230 nan 0.000 0.499 132 H N 0.000 119.079 119.070 0.015 0.000 2.539 132 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 132 H CA 0.000 56.064 56.048 0.027 0.000 1.023 132 H CB 0.000 29.768 29.762 0.010 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496