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 3n55_1_A DATA FIRST_RESID 6 DATA SEQUENCE GLAQFIKVNV TLENGEPVFI YTDANGQVCQ GDITVTQAGT ITYLLNDQTL DATA SEQUENCE KGLKFVGVGF VTPFDGIIDA VTISSDGXLV QLVDLDKTPG TTKFQFVLSN DATA SEQUENCE TANTLLVLSP D 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 6 G C 0.000 174.891 174.900 -0.015 0.000 0.946 6 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 7 L N 0.400 121.608 121.223 -0.025 0.000 2.325 7 L HA 0.728 5.066 4.340 -0.002 0.000 0.278 7 L C 0.464 177.296 176.870 -0.064 0.000 1.023 7 L CA -1.019 53.806 54.840 -0.026 0.000 0.811 7 L CB 1.980 44.026 42.059 -0.021 0.000 1.249 7 L HN 0.749 nan 8.230 nan 0.000 0.431 8 A N 3.600 126.382 122.820 -0.064 0.000 2.256 8 A HA 0.558 4.877 4.320 -0.002 0.000 0.317 8 A C -0.519 176.918 177.584 -0.246 0.000 1.318 8 A CA -0.510 51.414 52.037 -0.189 0.000 0.894 8 A CB 0.539 19.472 19.000 -0.111 0.000 1.165 8 A HN 0.760 nan 8.150 nan 0.000 0.525 9 Q N 1.010 120.581 119.800 -0.381 0.000 2.235 9 Q HA 0.669 5.008 4.340 -0.002 0.000 0.256 9 Q C -1.644 174.018 176.000 -0.562 0.000 0.951 9 Q CA -0.196 55.441 55.803 -0.277 0.000 0.890 9 Q CB 2.150 30.784 28.738 -0.173 0.000 1.279 9 Q HN 0.673 nan 8.270 nan 0.000 0.444 10 F N 1.761 121.659 119.950 -0.087 0.000 2.539 10 F HA 0.516 5.042 4.527 -0.002 0.000 0.318 10 F C -0.420 175.340 175.800 -0.066 0.000 1.135 10 F CA -0.861 57.086 58.000 -0.089 0.000 0.915 10 F CB 1.444 40.424 39.000 -0.032 0.000 1.176 10 F HN 0.248 nan 8.300 nan 0.000 0.440 11 I N 2.654 123.261 120.570 0.061 0.000 2.582 11 I HA 0.311 4.480 4.170 -0.002 0.000 0.292 11 I C -0.609 175.672 176.117 0.273 0.000 1.066 11 I CA -0.925 60.465 61.300 0.150 0.000 1.053 11 I CB 2.241 40.322 38.000 0.134 0.000 1.241 11 I HN 0.546 nan 8.210 nan 0.000 0.421 12 K N 4.810 125.374 120.400 0.274 0.000 2.183 12 K HA 0.552 4.870 4.320 -0.002 0.000 0.274 12 K C -1.128 175.644 176.600 0.287 0.000 1.009 12 K CA -0.416 56.017 56.287 0.243 0.000 0.888 12 K CB 1.366 33.954 32.500 0.146 0.000 1.078 12 K HN 0.393 nan 8.250 nan 0.000 0.459 13 V N 5.729 125.795 119.914 0.253 0.000 2.288 13 V HA 0.149 4.268 4.120 -0.002 0.000 0.266 13 V C -0.341 175.722 176.094 -0.051 0.000 1.048 13 V CA -0.883 61.500 62.300 0.138 0.000 0.842 13 V CB 0.449 32.361 31.823 0.147 0.000 1.064 13 V HN 0.773 nan 8.190 nan 0.000 0.472 14 N N 3.814 122.441 118.700 -0.122 0.000 2.444 14 N HA 0.411 5.150 4.740 -0.002 0.000 0.271 14 N C -0.771 174.556 175.510 -0.305 0.000 1.069 14 N CA -0.222 52.725 53.050 -0.171 0.000 0.965 14 N CB 2.493 40.907 38.487 -0.121 0.000 1.092 14 N HN 0.366 nan 8.380 nan 0.000 0.476 15 V N 1.688 121.392 119.914 -0.349 0.000 2.444 15 V HA 0.374 4.493 4.120 -0.002 0.000 0.294 15 V C 0.556 176.451 176.094 -0.332 0.000 1.022 15 V CA -0.729 61.262 62.300 -0.514 0.000 0.850 15 V CB 1.299 32.702 31.823 -0.700 0.000 0.992 15 V HN 0.751 nan 8.190 nan 0.000 0.426 16 T N 2.694 117.074 114.554 -0.290 0.000 2.927 16 T HA 0.813 5.162 4.350 -0.002 0.000 0.286 16 T C -0.618 173.979 174.700 -0.172 0.000 1.040 16 T CA -0.855 61.132 62.100 -0.189 0.000 1.010 16 T CB 1.794 70.579 68.868 -0.138 0.000 1.177 16 T HN 0.328 nan 8.240 nan 0.000 0.546 17 L N 0.933 122.086 121.223 -0.118 0.000 2.322 17 L HA 0.560 4.899 4.340 -0.002 0.000 0.281 17 L C -0.137 176.695 176.870 -0.064 0.000 1.014 17 L CA -0.705 54.082 54.840 -0.089 0.000 0.815 17 L CB 1.690 43.705 42.059 -0.072 0.000 1.247 17 L HN 0.784 nan 8.230 nan 0.000 0.421 18 E N 3.684 123.854 120.200 -0.049 0.000 2.224 18 E HA 0.248 4.597 4.350 -0.002 0.000 0.265 18 E C -0.714 175.873 176.600 -0.023 0.000 0.878 18 E CA -0.719 55.661 56.400 -0.033 0.000 0.759 18 E CB 1.458 31.141 29.700 -0.028 0.000 1.164 18 E HN 0.507 nan 8.360 nan 0.000 0.414 19 N N 2.021 120.709 118.700 -0.019 0.000 2.721 19 N HA -0.245 4.494 4.740 -0.002 0.000 0.249 19 N C 0.715 176.216 175.510 -0.014 0.000 1.072 19 N CA 1.378 54.420 53.050 -0.014 0.000 0.710 19 N CB -1.085 37.397 38.487 -0.009 0.000 0.993 19 N HN 1.073 nan 8.380 nan 0.000 0.547 20 G N -1.615 107.173 108.800 -0.020 0.000 2.179 20 G HA2 -0.315 3.643 3.960 -0.002 0.000 0.260 20 G HA3 -0.315 3.643 3.960 -0.002 0.000 0.260 20 G C -0.184 174.704 174.900 -0.019 0.000 0.977 20 G CA 0.850 45.938 45.100 -0.020 0.000 0.641 20 G HN 0.477 nan 8.290 nan 0.000 0.533 21 E N 0.415 120.604 120.200 -0.018 0.000 2.312 21 E HA 0.510 4.858 4.350 -0.002 0.000 0.267 21 E C -2.725 173.860 176.600 -0.026 0.000 0.894 21 E CA -2.015 54.379 56.400 -0.010 0.000 0.773 21 E CB 2.282 31.988 29.700 0.009 0.000 1.241 21 E HN 0.105 nan 8.360 nan 0.000 0.432 22 P HA 0.161 nan 4.420 nan 0.000 0.275 22 P C -0.475 176.792 177.300 -0.056 0.000 1.227 22 P CA -0.285 62.758 63.100 -0.096 0.000 0.781 22 P CB 0.689 32.336 31.700 -0.088 0.000 0.906 23 V N 3.983 123.792 119.914 -0.174 0.000 2.531 23 V HA 0.363 4.482 4.120 -0.002 0.000 0.301 23 V C -0.349 175.584 176.094 -0.269 0.000 1.034 23 V CA -0.411 61.834 62.300 -0.090 0.000 0.865 23 V CB 1.152 32.931 31.823 -0.072 0.000 0.995 23 V HN 0.332 nan 8.190 nan 0.000 0.424 24 F N 5.221 125.079 119.950 -0.154 0.000 2.404 24 F HA 0.623 5.149 4.527 -0.001 0.000 0.354 24 F C 0.194 175.725 175.800 -0.448 0.000 1.122 24 F CA -0.343 57.469 58.000 -0.314 0.000 1.080 24 F CB 1.176 40.009 39.000 -0.279 0.000 1.131 24 F HN 0.241 nan 8.300 nan 0.000 0.471 25 I N 4.503 124.846 120.570 -0.380 0.000 2.418 25 I HA 0.270 4.439 4.170 -0.002 0.000 0.287 25 I C -1.101 174.802 176.117 -0.357 0.000 1.008 25 I CA -0.887 60.235 61.300 -0.296 0.000 1.104 25 I CB 1.188 39.107 38.000 -0.135 0.000 1.264 25 I HN 0.397 nan 8.210 nan 0.000 0.438 26 Y N 3.850 124.226 120.300 0.125 0.000 2.308 26 Y HA 0.501 5.050 4.550 -0.002 0.000 0.329 26 Y C 0.855 176.825 175.900 0.116 0.000 1.111 26 Y CA -0.779 57.411 58.100 0.151 0.000 1.179 26 Y CB 1.483 40.062 38.460 0.199 0.000 1.201 26 Y HN 0.486 nan 8.280 nan 0.000 0.483 27 T N -0.700 114.002 114.554 0.248 0.000 2.863 27 T HA 0.551 4.900 4.350 -0.002 0.000 0.285 27 T C -0.682 174.120 174.700 0.171 0.000 1.009 27 T CA -1.081 61.120 62.100 0.167 0.000 0.989 27 T CB 1.847 70.776 68.868 0.101 0.000 1.004 27 T HN 0.542 nan 8.240 nan 0.000 0.455 28 D N 1.664 122.144 120.400 0.133 0.000 2.539 28 D HA 0.556 5.195 4.640 -0.002 0.000 0.276 28 D C 1.715 178.073 176.300 0.096 0.000 1.206 28 D CA -0.481 53.590 54.000 0.119 0.000 1.081 28 D CB 0.157 41.017 40.800 0.100 0.000 1.142 28 D HN 0.609 nan 8.370 nan 0.000 0.595 29 A N -0.276 122.598 122.820 0.090 0.000 1.940 29 A HA -0.210 4.109 4.320 -0.002 0.000 0.219 29 A C 1.567 179.177 177.584 0.044 0.000 1.176 29 A CA 1.365 53.443 52.037 0.068 0.000 0.631 29 A CB -0.860 18.183 19.000 0.072 0.000 0.814 29 A HN 0.553 nan 8.150 nan 0.000 0.446 30 N N -0.505 118.222 118.700 0.046 0.000 2.434 30 N HA 0.181 4.920 4.740 -0.002 0.000 0.196 30 N C 1.055 176.586 175.510 0.035 0.000 1.183 30 N CA 0.958 54.028 53.050 0.034 0.000 0.849 30 N CB 0.127 38.633 38.487 0.033 0.000 0.992 30 N HN 0.662 nan 8.380 nan 0.000 0.460 31 G N 0.448 109.274 108.800 0.043 0.000 2.155 31 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.257 31 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.257 31 G C -0.073 174.854 174.900 0.044 0.000 0.983 31 G CA -0.079 45.045 45.100 0.040 0.000 0.676 31 G HN 0.399 nan 8.290 nan 0.000 0.528 32 Q N -0.106 119.725 119.800 0.053 0.000 2.261 32 Q HA 0.499 4.838 4.340 -0.002 0.000 0.252 32 Q C 0.597 176.641 176.000 0.074 0.000 0.915 32 Q CA -0.702 55.133 55.803 0.055 0.000 0.915 32 Q CB 2.278 31.046 28.738 0.051 0.000 1.204 32 Q HN 0.164 nan 8.270 nan 0.000 0.421 33 V N 3.011 122.965 119.914 0.068 0.000 2.599 33 V HA -0.016 4.103 4.120 -0.002 0.000 0.300 33 V C 0.645 176.803 176.094 0.106 0.000 1.034 33 V CA 0.029 62.381 62.300 0.087 0.000 1.115 33 V CB -0.442 31.418 31.823 0.062 0.000 0.934 33 V HN 1.011 nan 8.190 nan 0.000 0.485 34 C N 4.046 123.440 119.300 0.156 0.000 3.321 34 C HA 0.490 4.949 4.460 -0.002 0.000 0.363 34 C C 0.939 176.059 174.990 0.218 0.000 1.705 34 C CA -0.742 58.368 59.018 0.152 0.000 1.298 34 C CB 1.831 29.649 27.740 0.131 0.000 2.086 34 C HN 0.628 nan 8.230 nan 0.000 0.438 35 Q N 0.382 120.276 119.800 0.157 0.000 2.472 35 Q HA 0.173 4.512 4.340 -0.002 0.000 0.208 35 Q C 1.745 177.726 176.000 -0.031 0.000 0.958 35 Q CA 1.310 57.194 55.803 0.135 0.000 0.932 35 Q CB -0.158 28.608 28.738 0.046 0.000 1.007 35 Q HN 1.605 nan 8.270 nan 0.000 0.508 36 G N 2.191 110.986 108.800 -0.008 0.000 2.180 36 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.263 36 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.263 36 G C -0.424 174.455 174.900 -0.035 0.000 0.989 36 G CA 0.480 45.514 45.100 -0.110 0.000 0.692 36 G HN 0.306 nan 8.290 nan 0.000 0.526 37 D N 0.105 120.484 120.400 -0.036 0.000 2.443 37 D HA 0.403 5.041 4.640 -0.002 0.000 0.239 37 D C 0.817 177.153 176.300 0.060 0.000 1.136 37 D CA 0.256 54.267 54.000 0.019 0.000 0.879 37 D CB 0.757 41.553 40.800 -0.006 0.000 1.195 37 D HN 0.096 nan 8.370 nan 0.000 0.443 38 I N 1.891 122.509 120.570 0.081 0.000 2.448 38 I HA 0.090 4.259 4.170 -0.002 0.000 0.281 38 I C 0.228 176.372 176.117 0.044 0.000 1.027 38 I CA -0.440 60.892 61.300 0.053 0.000 1.111 38 I CB 0.950 38.977 38.000 0.046 0.000 1.236 38 I HN 0.059 nan 8.210 nan 0.000 0.452 39 T N 5.682 120.253 114.554 0.028 0.000 2.752 39 T HA 0.244 4.593 4.350 -0.002 0.000 0.295 39 T C 0.062 174.771 174.700 0.014 0.000 0.923 39 T CA 0.046 62.159 62.100 0.021 0.000 1.112 39 T CB 1.042 69.920 68.868 0.016 0.000 0.884 39 T HN 0.385 nan 8.240 nan 0.000 0.525 40 V N 5.081 125.002 119.914 0.012 0.000 2.427 40 V HA 0.575 4.694 4.120 -0.002 0.000 0.286 40 V C 1.018 177.112 176.094 -0.000 0.000 1.034 40 V CA -0.068 62.232 62.300 0.001 0.000 0.893 40 V CB 1.650 33.471 31.823 -0.004 0.000 0.982 40 V HN 1.040 nan 8.190 nan 0.000 0.452 41 T N 2.494 117.046 114.554 -0.003 0.000 3.044 41 T HA 0.360 4.709 4.350 -0.002 0.000 0.260 41 T C 0.344 175.040 174.700 -0.006 0.000 1.019 41 T CA 0.128 62.227 62.100 -0.003 0.000 0.921 41 T CB 0.100 68.968 68.868 -0.000 0.000 1.053 41 T HN 0.680 nan 8.240 nan 0.000 0.533 42 Q N -0.258 119.535 119.800 -0.010 0.000 2.534 42 Q HA 0.667 5.006 4.340 -0.002 0.000 0.290 42 Q C -1.665 174.323 176.000 -0.019 0.000 0.991 42 Q CA -0.998 54.797 55.803 -0.013 0.000 0.783 42 Q CB 2.413 31.144 28.738 -0.011 0.000 1.470 42 Q HN 0.368 nan 8.270 nan 0.000 0.406 43 A N 0.284 123.091 122.820 -0.021 0.000 2.440 43 A HA 0.704 5.022 4.320 -0.002 0.000 0.251 43 A C 0.197 177.761 177.584 -0.034 0.000 1.089 43 A CA 1.057 53.077 52.037 -0.027 0.000 0.779 43 A CB 0.186 19.171 19.000 -0.024 0.000 1.022 43 A HN 0.788 nan 8.150 nan 0.000 0.492 44 G N -0.027 108.746 108.800 -0.046 0.000 2.348 44 G HA2 0.633 4.591 3.960 -0.002 0.000 0.296 44 G HA3 0.633 4.591 3.960 -0.002 0.000 0.296 44 G C -0.600 174.250 174.900 -0.084 0.000 1.258 44 G CA 0.250 45.314 45.100 -0.061 0.000 0.868 44 G HN 1.592 nan 8.290 nan 0.000 0.488 45 T N -1.832 112.649 114.554 -0.122 0.000 2.906 45 T HA 0.765 5.113 4.350 -0.002 0.000 0.295 45 T C -0.816 173.739 174.700 -0.241 0.000 1.061 45 T CA -0.646 61.356 62.100 -0.163 0.000 1.000 45 T CB 1.910 70.675 68.868 -0.173 0.000 1.103 45 T HN 0.651 nan 8.240 nan 0.000 0.486 46 I N 1.928 122.347 120.570 -0.251 0.000 2.418 46 I HA 0.379 4.548 4.170 -0.002 0.000 0.287 46 I C -0.281 175.589 176.117 -0.412 0.000 1.008 46 I CA -0.752 60.329 61.300 -0.365 0.000 1.104 46 I CB 2.266 40.093 38.000 -0.289 0.000 1.264 46 I HN 0.680 nan 8.210 nan 0.000 0.438 47 T N 5.295 119.517 114.554 -0.554 0.000 2.758 47 T HA 0.481 4.830 4.350 -0.002 0.000 0.285 47 T C -0.893 173.636 174.700 -0.285 0.000 0.981 47 T CA -0.344 61.552 62.100 -0.341 0.000 0.965 47 T CB 0.429 69.091 68.868 -0.344 0.000 0.927 47 T HN 0.154 nan 8.240 nan 0.000 0.448 48 Y N 2.594 122.943 120.300 0.082 0.000 2.328 48 Y HA 0.571 5.119 4.550 -0.002 0.000 0.337 48 Y C -0.204 175.850 175.900 0.256 0.000 0.966 48 Y CA -1.295 56.905 58.100 0.168 0.000 1.136 48 Y CB 1.213 39.760 38.460 0.145 0.000 1.170 48 Y HN 0.414 nan 8.280 nan 0.000 0.470 49 L N 5.378 126.849 121.223 0.413 0.000 2.287 49 L HA 0.522 4.861 4.340 -0.002 0.000 0.287 49 L C -1.274 175.764 176.870 0.281 0.000 1.022 49 L CA -0.910 54.134 54.840 0.340 0.000 0.814 49 L CB 0.918 43.113 42.059 0.225 0.000 1.217 49 L HN 0.586 nan 8.230 nan 0.000 0.420 50 L N 5.476 126.817 121.223 0.196 0.000 2.360 50 L HA 0.375 4.713 4.340 -0.002 0.000 0.276 50 L C -0.441 176.379 176.870 -0.082 0.000 1.121 50 L CA 0.447 55.221 54.840 -0.109 0.000 0.845 50 L CB 0.306 42.062 42.059 -0.505 0.000 1.143 50 L HN 0.825 nan 8.230 nan 0.000 0.452 51 N N 2.979 121.621 118.700 -0.097 0.000 2.706 51 N HA 0.164 4.903 4.740 -0.002 0.000 0.240 51 N C -1.362 174.058 175.510 -0.150 0.000 1.039 51 N CA -0.519 52.476 53.050 -0.092 0.000 0.888 51 N CB 0.435 38.889 38.487 -0.054 0.000 1.128 51 N HN 0.534 nan 8.380 nan 0.000 0.512 52 D N 1.869 122.172 120.400 -0.162 0.000 2.339 52 D HA 0.137 4.776 4.640 -0.002 0.000 0.241 52 D C -0.164 176.051 176.300 -0.140 0.000 1.183 52 D CA 0.205 54.095 54.000 -0.183 0.000 0.859 52 D CB 0.764 41.457 40.800 -0.179 0.000 1.067 52 D HN 0.502 nan 8.370 nan 0.000 0.484 53 Q N 1.970 121.680 119.800 -0.150 0.000 2.175 53 Q HA 0.084 4.423 4.340 -0.002 0.000 0.225 53 Q C 1.048 176.980 176.000 -0.114 0.000 0.837 53 Q CA -0.025 55.709 55.803 -0.116 0.000 1.032 53 Q CB 0.687 29.360 28.738 -0.107 0.000 1.137 53 Q HN 0.575 nan 8.270 nan 0.000 0.483 54 T N -2.628 111.850 114.554 -0.127 0.000 3.057 54 T HA 0.123 4.472 4.350 -0.002 0.000 0.254 54 T C 1.107 175.758 174.700 -0.081 0.000 1.094 54 T CA -0.083 61.950 62.100 -0.112 0.000 1.088 54 T CB -0.021 68.768 68.868 -0.132 0.000 0.934 54 T HN 0.370 nan 8.240 nan 0.000 0.497 55 L N -0.709 120.469 121.223 -0.074 0.000 4.429 55 L HA -0.182 4.156 4.340 -0.002 0.000 0.422 55 L C 0.642 177.482 176.870 -0.051 0.000 1.149 55 L CA 0.820 55.627 54.840 -0.056 0.000 0.972 55 L CB -1.433 40.599 42.059 -0.046 0.000 2.059 55 L HN 0.295 nan 8.230 nan 0.000 0.870 56 K N 0.628 120.992 120.400 -0.060 0.000 2.399 56 K HA 0.326 4.645 4.320 -0.002 0.000 0.204 56 K C 1.325 177.897 176.600 -0.046 0.000 1.023 56 K CA 0.742 57.000 56.287 -0.048 0.000 1.127 56 K CB 0.882 33.353 32.500 -0.048 0.000 0.856 56 K HN 0.451 nan 8.250 nan 0.000 0.514 57 G N 2.305 111.073 108.800 -0.053 0.000 2.295 57 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.287 57 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.287 57 G C 0.065 174.933 174.900 -0.054 0.000 1.055 57 G CA -0.037 45.035 45.100 -0.047 0.000 0.922 57 G HN 0.257 nan 8.290 nan 0.000 0.503 58 L N -0.841 120.332 121.223 -0.083 0.000 2.456 58 L HA 0.433 4.771 4.340 -0.002 0.000 0.272 58 L C 0.823 177.622 176.870 -0.119 0.000 1.189 58 L CA 0.454 55.236 54.840 -0.097 0.000 0.846 58 L CB 0.678 42.648 42.059 -0.149 0.000 1.111 58 L HN 0.187 nan 8.230 nan 0.000 0.475 59 K N 2.631 122.982 120.400 -0.082 0.000 2.501 59 K HA 0.445 4.764 4.320 -0.002 0.000 0.252 59 K C -1.180 175.432 176.600 0.019 0.000 0.934 59 K CA -0.765 55.484 56.287 -0.064 0.000 0.797 59 K CB 2.075 34.582 32.500 0.011 0.000 1.270 59 K HN 0.072 nan 8.250 nan 0.000 0.431 60 F N 1.598 121.595 119.950 0.079 0.000 2.563 60 F HA -0.028 4.498 4.527 -0.002 0.000 0.363 60 F C 1.583 177.440 175.800 0.095 0.000 1.123 60 F CA -0.207 57.859 58.000 0.110 0.000 1.307 60 F CB 0.628 39.706 39.000 0.131 0.000 1.115 60 F HN 0.351 nan 8.300 nan 0.000 0.592 61 V N -0.254 119.844 119.914 0.308 0.000 3.556 61 V HA 0.783 4.902 4.120 -0.002 0.000 0.287 61 V C 0.574 176.757 176.094 0.149 0.000 1.422 61 V CA 0.605 63.018 62.300 0.188 0.000 1.038 61 V CB 0.060 31.965 31.823 0.136 0.000 0.850 61 V HN 1.029 nan 8.190 nan 0.000 0.437 62 G N -0.433 108.463 108.800 0.161 0.000 2.327 62 G HA2 0.451 4.410 3.960 -0.002 0.000 0.291 62 G HA3 0.451 4.410 3.960 -0.002 0.000 0.291 62 G C -1.812 173.124 174.900 0.061 0.000 1.290 62 G CA 0.078 45.231 45.100 0.088 0.000 0.857 62 G HN 0.593 nan 8.290 nan 0.000 0.520 63 V N 0.348 120.270 119.914 0.013 0.000 2.531 63 V HA 0.795 4.914 4.120 -0.002 0.000 0.301 63 V C 0.738 176.819 176.094 -0.021 0.000 1.034 63 V CA 0.113 62.354 62.300 -0.098 0.000 0.865 63 V CB 1.369 33.041 31.823 -0.251 0.000 0.995 63 V HN 1.460 nan 8.190 nan 0.000 0.424 64 G N 2.952 111.651 108.800 -0.167 0.000 2.400 64 G HA2 0.780 4.739 3.960 -0.002 0.000 0.333 64 G HA3 0.780 4.739 3.960 -0.002 0.000 0.333 64 G C -1.420 173.293 174.900 -0.310 0.000 1.143 64 G CA -0.418 44.639 45.100 -0.072 0.000 0.914 64 G HN 0.433 nan 8.290 nan 0.000 0.480 65 F N 0.772 120.661 119.950 -0.103 0.000 2.561 65 F HA 0.275 4.801 4.527 -0.002 0.000 0.313 65 F C 0.870 176.592 175.800 -0.129 0.000 1.126 65 F CA -0.874 57.061 58.000 -0.108 0.000 0.918 65 F CB 2.578 41.489 39.000 -0.147 0.000 1.199 65 F HN 0.242 nan 8.300 nan 0.000 0.444 66 V N 0.526 120.463 119.914 0.039 0.000 2.719 66 V HA -0.107 4.012 4.120 -0.002 0.000 0.252 66 V C 1.148 177.230 176.094 -0.019 0.000 1.065 66 V CA 1.803 64.100 62.300 -0.005 0.000 1.086 66 V CB -0.515 31.295 31.823 -0.021 0.000 0.700 66 V HN 0.853 nan 8.190 nan 0.000 0.467 67 T N -2.050 112.509 114.554 0.008 0.000 3.427 67 T HA 0.304 4.653 4.350 -0.002 0.000 0.306 67 T C -1.427 173.181 174.700 -0.154 0.000 1.733 67 T CA -1.382 60.689 62.100 -0.047 0.000 1.599 67 T CB 1.070 69.941 68.868 0.005 0.000 0.964 67 T HN 0.270 nan 8.240 nan 0.000 0.701 68 P HA 0.067 nan 4.420 nan 0.000 0.233 68 P C 0.190 177.060 177.300 -0.718 0.000 1.167 68 P CA 0.297 63.001 63.100 -0.660 0.000 0.770 68 P CB -0.162 31.027 31.700 -0.851 0.000 0.837 69 F N 0.819 120.716 119.950 -0.088 0.000 2.639 69 F HA 0.123 4.649 4.527 -0.002 0.000 0.300 69 F C 1.323 177.079 175.800 -0.074 0.000 1.109 69 F CA -0.685 57.264 58.000 -0.085 0.000 1.335 69 F CB -0.739 38.228 39.000 -0.054 0.000 1.014 69 F HN -0.071 nan 8.300 nan 0.000 0.537 70 D N -1.004 119.396 120.400 0.001 0.000 2.347 70 D HA 0.097 4.736 4.640 -0.002 0.000 0.213 70 D C 2.066 178.360 176.300 -0.011 0.000 0.985 70 D CA 0.929 54.934 54.000 0.008 0.000 0.879 70 D CB -0.263 40.538 40.800 0.000 0.000 0.919 70 D HN 0.277 nan 8.370 nan 0.000 0.526 71 G N 0.315 109.089 108.800 -0.044 0.000 2.184 71 G HA2 -0.309 3.649 3.960 -0.002 0.000 0.264 71 G HA3 -0.309 3.649 3.960 -0.002 0.000 0.264 71 G C 0.969 175.831 174.900 -0.063 0.000 0.975 71 G CA 0.456 45.526 45.100 -0.051 0.000 0.642 71 G HN 0.322 nan 8.290 nan 0.000 0.536 72 I N 0.385 120.916 120.570 -0.064 0.000 2.202 72 I HA 0.068 4.237 4.170 -0.002 0.000 0.242 72 I C 1.481 177.560 176.117 -0.063 0.000 1.091 72 I CA 0.942 62.221 61.300 -0.035 0.000 1.368 72 I CB -0.738 37.269 38.000 0.012 0.000 1.058 72 I HN 0.112 nan 8.210 nan 0.000 0.410 73 I N 1.842 122.333 120.570 -0.132 0.000 2.336 73 I HA 0.122 4.291 4.170 -0.002 0.000 0.292 73 I C 0.944 176.933 176.117 -0.214 0.000 0.991 73 I CA -0.137 61.057 61.300 -0.176 0.000 1.227 73 I CB 1.222 39.092 38.000 -0.218 0.000 1.366 73 I HN 0.128 nan 8.210 nan 0.000 0.466 74 D N 4.501 124.815 120.400 -0.144 0.000 2.327 74 D HA 0.259 4.898 4.640 -0.002 0.000 0.205 74 D C 0.602 176.830 176.300 -0.120 0.000 0.989 74 D CA 0.630 54.558 54.000 -0.120 0.000 0.873 74 D CB 1.121 41.874 40.800 -0.077 0.000 0.955 74 D HN 0.601 nan 8.370 nan 0.000 0.515 75 A N -0.038 122.709 122.820 -0.122 0.000 2.612 75 A HA 0.565 4.884 4.320 -0.002 0.000 0.293 75 A C -1.499 176.030 177.584 -0.092 0.000 1.075 75 A CA -0.580 51.399 52.037 -0.097 0.000 0.680 75 A CB 1.554 20.517 19.000 -0.062 0.000 1.279 75 A HN -0.115 nan 8.150 nan 0.000 0.411 76 V N 1.270 121.145 119.914 -0.065 0.000 2.656 76 V HA 0.788 4.906 4.120 -0.002 0.000 0.307 76 V C 0.200 176.281 176.094 -0.022 0.000 1.051 76 V CA 0.036 62.311 62.300 -0.042 0.000 0.893 76 V CB 1.827 33.637 31.823 -0.021 0.000 0.999 76 V HN 1.305 nan 8.190 nan 0.000 0.426 77 T N 2.346 116.891 114.554 -0.015 0.000 2.924 77 T HA 0.892 5.240 4.350 -0.002 0.000 0.291 77 T C -0.834 173.877 174.700 0.018 0.000 1.045 77 T CA -0.683 61.419 62.100 0.003 0.000 1.015 77 T CB 1.967 70.837 68.868 0.003 0.000 1.103 77 T HN 0.409 nan 8.240 nan 0.000 0.496 78 I N 1.627 122.221 120.570 0.039 0.000 2.722 78 I HA 0.426 4.595 4.170 -0.002 0.000 0.295 78 I C 0.263 176.429 176.117 0.082 0.000 1.161 78 I CA -1.140 60.201 61.300 0.069 0.000 1.032 78 I CB 2.703 40.752 38.000 0.082 0.000 1.244 78 I HN 0.932 nan 8.210 nan 0.000 0.421 79 S N 1.901 117.668 115.700 0.111 0.000 2.617 79 S HA 0.175 4.644 4.470 -0.002 0.000 0.269 79 S C 1.131 175.788 174.600 0.095 0.000 1.292 79 S CA -0.044 58.216 58.200 0.100 0.000 1.010 79 S CB 1.540 64.809 63.200 0.114 0.000 0.944 79 S HN 0.795 nan 8.310 nan 0.000 0.536 80 S N 0.298 116.042 115.700 0.073 0.000 2.423 80 S HA -0.151 4.317 4.470 -0.002 0.000 0.231 80 S C 1.015 175.654 174.600 0.064 0.000 1.014 80 S CA 0.967 59.205 58.200 0.062 0.000 0.965 80 S CB -0.791 62.438 63.200 0.048 0.000 0.785 80 S HN 0.909 nan 8.310 nan 0.000 0.495 81 D N 0.914 121.356 120.400 0.069 0.000 2.339 81 D HA 0.344 4.983 4.640 -0.002 0.000 0.217 81 D C 1.145 177.489 176.300 0.074 0.000 1.050 81 D CA 0.484 54.520 54.000 0.060 0.000 0.856 81 D CB -0.705 40.124 40.800 0.048 0.000 0.922 81 D HN 0.628 nan 8.370 nan 0.000 0.518 85 V N 1.953 121.882 119.914 0.025 0.000 2.876 85 V HA 0.735 4.853 4.120 -0.002 0.000 0.312 85 V C -1.264 174.846 176.094 0.027 0.000 1.085 85 V CA -0.177 62.073 62.300 -0.085 0.000 0.945 85 V CB 2.399 33.979 31.823 -0.405 0.000 1.017 85 V HN 0.818 nan 8.190 nan 0.000 0.428 86 Q N 5.108 124.914 119.800 0.009 0.000 2.375 86 Q HA 0.621 4.959 4.340 -0.002 0.000 0.271 86 Q C -1.569 174.413 176.000 -0.030 0.000 1.074 86 Q CA -0.705 55.091 55.803 -0.011 0.000 0.808 86 Q CB 2.963 31.677 28.738 -0.041 0.000 1.327 86 Q HN 0.606 nan 8.270 nan 0.000 0.441 87 L N 1.834 123.028 121.223 -0.048 0.000 2.295 87 L HA 0.583 4.922 4.340 -0.002 0.000 0.285 87 L C -0.540 176.276 176.870 -0.091 0.000 1.035 87 L CA -1.061 53.730 54.840 -0.083 0.000 0.806 87 L CB 1.407 43.399 42.059 -0.113 0.000 1.214 87 L HN 0.289 nan 8.230 nan 0.000 0.426 88 V N 1.509 121.371 119.914 -0.086 0.000 2.417 88 V HA 0.289 4.408 4.120 -0.002 0.000 0.291 88 V C -0.548 175.500 176.094 -0.077 0.000 1.024 88 V CA -0.500 61.754 62.300 -0.078 0.000 0.861 88 V CB 1.863 33.647 31.823 -0.065 0.000 0.985 88 V HN 0.632 nan 8.190 nan 0.000 0.436 89 D N 4.120 124.479 120.400 -0.068 0.000 2.464 89 D HA 0.414 5.053 4.640 -0.002 0.000 0.243 89 D C 0.548 176.819 176.300 -0.048 0.000 1.104 89 D CA -0.155 53.810 54.000 -0.058 0.000 0.883 89 D CB 1.558 42.328 40.800 -0.051 0.000 1.050 89 D HN 0.412 nan 8.370 nan 0.000 0.524 90 L N 1.727 122.923 121.223 -0.046 0.000 2.221 90 L HA 0.057 4.396 4.340 -0.002 0.000 0.202 90 L C 1.341 178.193 176.870 -0.030 0.000 1.074 90 L CA 0.595 55.413 54.840 -0.036 0.000 0.795 90 L CB 0.177 42.215 42.059 -0.035 0.000 0.960 90 L HN 0.256 nan 8.230 nan 0.000 0.458 91 D N -2.574 117.808 120.400 -0.030 0.000 2.513 91 D HA -0.001 4.638 4.640 -0.002 0.000 0.222 91 D C 0.035 176.322 176.300 -0.021 0.000 1.210 91 D CA -0.298 53.688 54.000 -0.024 0.000 0.825 91 D CB 0.220 41.006 40.800 -0.024 0.000 1.037 91 D HN -0.225 nan 8.370 nan 0.000 0.506 92 K N 0.627 121.013 120.400 -0.022 0.000 3.257 92 K HA -0.117 4.202 4.320 -0.002 0.000 0.270 92 K C -0.596 175.996 176.600 -0.014 0.000 0.984 92 K CA 0.547 56.824 56.287 -0.017 0.000 0.739 92 K CB -2.914 29.578 32.500 -0.014 0.000 1.351 92 K HN 0.371 nan 8.250 nan 0.000 0.463 93 T N 2.876 117.421 114.554 -0.016 0.000 2.834 93 T HA 0.234 4.583 4.350 -0.002 0.000 0.298 93 T C -1.596 173.100 174.700 -0.006 0.000 0.966 93 T CA -0.865 61.228 62.100 -0.012 0.000 1.141 93 T CB 0.957 69.815 68.868 -0.016 0.000 0.905 93 T HN 0.134 nan 8.240 nan 0.000 0.535 94 P HA 0.581 nan 4.420 nan 0.000 0.278 94 P C 0.292 177.595 177.300 0.005 0.000 1.238 94 P CA -0.027 63.073 63.100 0.001 0.000 0.794 94 P CB 1.217 32.918 31.700 0.001 0.000 0.955 95 G N -0.096 108.709 108.800 0.009 0.000 2.325 95 G HA2 0.237 4.196 3.960 -0.002 0.000 0.285 95 G HA3 0.237 4.196 3.960 -0.002 0.000 0.285 95 G C -1.552 173.360 174.900 0.021 0.000 1.303 95 G CA -0.367 44.741 45.100 0.013 0.000 0.970 95 G HN 0.718 nan 8.290 nan 0.000 0.490 96 T N -0.940 113.629 114.554 0.026 0.000 2.893 96 T HA 0.753 5.102 4.350 -0.002 0.000 0.293 96 T C -0.761 173.970 174.700 0.053 0.000 1.027 96 T CA 0.611 62.733 62.100 0.036 0.000 0.988 96 T CB 1.956 70.838 68.868 0.022 0.000 1.043 96 T HN 1.247 nan 8.240 nan 0.000 0.461 97 T N 2.611 117.218 114.554 0.087 0.000 2.903 97 T HA 0.625 4.974 4.350 -0.002 0.000 0.299 97 T C -1.484 173.289 174.700 0.122 0.000 1.093 97 T CA -0.697 61.481 62.100 0.131 0.000 1.002 97 T CB 1.615 70.617 68.868 0.223 0.000 1.127 97 T HN 0.670 nan 8.240 nan 0.000 0.488 98 K N 2.584 123.020 120.400 0.061 0.000 2.207 98 K HA 0.745 5.064 4.320 -0.002 0.000 0.255 98 K C -1.238 175.253 176.600 -0.181 0.000 0.941 98 K CA -0.792 55.433 56.287 -0.104 0.000 0.825 98 K CB 0.859 33.273 32.500 -0.144 0.000 1.119 98 K HN 0.539 nan 8.250 nan 0.000 0.430 99 F N -0.433 119.214 119.950 -0.505 0.000 2.643 99 F HA 0.489 5.015 4.527 -0.002 0.000 0.314 99 F C -1.395 173.989 175.800 -0.693 0.000 1.096 99 F CA -1.013 56.463 58.000 -0.874 0.000 0.953 99 F CB 1.521 39.641 39.000 -1.468 0.000 1.345 99 F HN 0.357 nan 8.300 nan 0.000 0.468 100 Q N 1.544 121.033 119.800 -0.518 0.000 2.323 100 Q HA 0.461 4.800 4.340 -0.002 0.000 0.271 100 Q C -1.634 174.144 176.000 -0.370 0.000 1.048 100 Q CA -0.861 54.676 55.803 -0.444 0.000 0.792 100 Q CB 2.805 31.371 28.738 -0.286 0.000 1.280 100 Q HN 0.589 nan 8.270 nan 0.000 0.441 101 F N 0.902 120.761 119.950 -0.150 0.000 2.506 101 F HA 0.176 4.702 4.527 -0.002 0.000 0.351 101 F C 0.323 176.132 175.800 0.015 0.000 1.136 101 F CA -0.233 57.752 58.000 -0.024 0.000 1.298 101 F CB 0.565 39.636 39.000 0.119 0.000 1.145 101 F HN 0.155 nan 8.300 nan 0.000 0.593 102 V N 4.733 124.810 119.914 0.272 0.000 2.487 102 V HA 0.544 4.662 4.120 -0.002 0.000 0.298 102 V C -0.500 175.766 176.094 0.287 0.000 1.028 102 V CA -0.718 61.705 62.300 0.205 0.000 0.860 102 V CB 1.484 33.379 31.823 0.119 0.000 0.991 102 V HN 0.465 nan 8.190 nan 0.000 0.427 103 L N 3.762 125.126 121.223 0.236 0.000 2.388 103 L HA 0.707 5.046 4.340 -0.002 0.000 0.264 103 L C 0.356 177.299 176.870 0.122 0.000 0.998 103 L CA -0.256 54.705 54.840 0.201 0.000 0.817 103 L CB 2.434 44.602 42.059 0.181 0.000 1.338 103 L HN 0.745 nan 8.230 nan 0.000 0.414 104 S N 0.828 116.583 115.700 0.091 0.000 2.652 104 S HA 0.771 5.240 4.470 -0.002 0.000 0.270 104 S C -0.432 174.188 174.600 0.033 0.000 1.243 104 S CA -0.583 57.652 58.200 0.059 0.000 0.999 104 S CB 1.276 64.507 63.200 0.053 0.000 0.973 104 S HN 0.780 nan 8.310 nan 0.000 0.544 105 N N -1.812 116.902 118.700 0.023 0.000 2.525 105 N HA 0.452 5.190 4.740 -0.002 0.000 0.270 105 N C 0.048 175.560 175.510 0.003 0.000 1.321 105 N CA -0.424 52.629 53.050 0.004 0.000 0.797 105 N CB 1.306 39.794 38.487 0.003 0.000 1.529 105 N HN 0.575 nan 8.380 nan 0.000 0.491 106 T N -3.642 110.908 114.554 -0.006 0.000 3.107 106 T HA 0.296 4.645 4.350 -0.002 0.000 0.249 106 T C 1.297 175.994 174.700 -0.004 0.000 1.096 106 T CA 0.330 62.427 62.100 -0.005 0.000 1.012 106 T CB -0.233 68.629 68.868 -0.009 0.000 0.977 106 T HN 0.610 nan 8.240 nan 0.000 0.527 107 A N 2.224 125.040 122.820 -0.005 0.000 1.935 107 A HA 0.357 4.675 4.320 -0.002 0.000 0.214 107 A C 1.002 178.586 177.584 0.001 0.000 1.178 107 A CA 0.699 52.733 52.037 -0.005 0.000 0.640 107 A CB -0.286 18.709 19.000 -0.008 0.000 0.825 107 A HN 0.760 nan 8.150 nan 0.000 0.447 108 N N -3.139 115.564 118.700 0.005 0.000 3.039 108 N HA 0.249 4.988 4.740 -0.002 0.000 0.257 108 N C -0.195 175.323 175.510 0.013 0.000 1.497 108 N CA 0.214 53.269 53.050 0.008 0.000 0.861 108 N CB 0.192 38.684 38.487 0.009 0.000 1.479 108 N HN -0.071 nan 8.380 nan 0.000 0.547 109 T N -2.446 112.117 114.554 0.015 0.000 3.163 109 T HA 0.357 4.706 4.350 -0.002 0.000 0.252 109 T C -0.012 174.701 174.700 0.023 0.000 1.056 109 T CA -0.159 61.952 62.100 0.019 0.000 0.947 109 T CB -0.585 68.293 68.868 0.017 0.000 1.016 109 T HN 0.244 nan 8.240 nan 0.000 0.554 110 L N 1.892 123.129 121.223 0.024 0.000 2.371 110 L HA 0.444 4.782 4.340 -0.002 0.000 0.272 110 L C 0.310 177.203 176.870 0.038 0.000 1.124 110 L CA -0.499 54.358 54.840 0.028 0.000 0.816 110 L CB 0.698 42.772 42.059 0.026 0.000 1.129 110 L HN 0.239 nan 8.230 nan 0.000 0.448 111 L N 2.904 124.153 121.223 0.043 0.000 2.417 111 L HA 0.385 4.724 4.340 -0.002 0.000 0.268 111 L C -0.306 176.605 176.870 0.068 0.000 1.158 111 L CA -0.699 54.176 54.840 0.058 0.000 0.819 111 L CB 1.034 43.129 42.059 0.060 0.000 1.112 111 L HN 0.246 nan 8.230 nan 0.000 0.458 112 V N 4.001 123.972 119.914 0.095 0.000 2.427 112 V HA 0.404 4.523 4.120 -0.002 0.000 0.286 112 V C 0.118 176.296 176.094 0.140 0.000 1.034 112 V CA -0.447 61.929 62.300 0.128 0.000 0.893 112 V CB 1.529 33.450 31.823 0.163 0.000 0.982 112 V HN 0.468 nan 8.190 nan 0.000 0.452 113 L N 3.927 125.209 121.223 0.099 0.000 2.346 113 L HA 0.576 4.915 4.340 -0.002 0.000 0.274 113 L C 0.570 177.378 176.870 -0.103 0.000 1.007 113 L CA -0.440 54.408 54.840 0.013 0.000 0.818 113 L CB 2.353 44.398 42.059 -0.024 0.000 1.284 113 L HN 0.793 nan 8.230 nan 0.000 0.424 114 S N 1.795 117.264 115.700 -0.385 0.000 2.593 114 S HA 0.424 4.892 4.470 -0.002 0.000 0.269 114 S C -2.494 171.905 174.600 -0.336 0.000 1.334 114 S CA -1.138 56.578 58.200 -0.807 0.000 1.015 114 S CB 0.408 63.013 63.200 -0.992 0.000 0.912 114 S HN 0.311 nan 8.310 nan 0.000 0.541 115 P HA 0.104 nan 4.420 nan 0.000 0.267 115 P C 0.194 177.396 177.300 -0.164 0.000 1.200 115 P CA -0.180 62.845 63.100 -0.126 0.000 0.772 115 P CB 0.276 31.941 31.700 -0.057 0.000 0.855 116 D N 0.000 120.323 120.400 -0.129 0.000 6.856 116 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 116 D CA 0.000 53.914 54.000 -0.144 0.000 0.868 116 D CB 0.000 40.742 40.800 -0.097 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683