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 2qzt_1_A DATA FIRST_RESID -2 DATA SEQUENCE GIRMSVETII ERIKARVGAV DPNGPRKVLG VFQLNIKTAS GVEQWIVDLK DATA SEQUENCE QLKVDQGVFA SPDVTVTVGL EDMLAISGKT LTVGDALKQG KIELSGDADL DATA SEQUENCE AAKLAEVI 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.981 3.960 0.035 0.000 0.244 -2 G C 0.000 174.904 174.900 0.007 0.000 0.946 -2 G CA 0.000 45.103 45.100 0.005 0.000 0.502 -1 I N -0.129 120.448 120.570 0.011 0.000 2.127 -1 I HA -0.182 4.009 4.170 0.035 0.000 0.241 -1 I C 2.973 179.101 176.117 0.020 0.000 1.075 -1 I CA 1.705 63.014 61.300 0.016 0.000 1.334 -1 I CB -0.131 37.882 38.000 0.022 0.000 1.040 -1 I HN 0.653 nan 8.210 nan 0.000 0.405 0 R N 1.164 121.678 120.500 0.023 0.000 2.080 0 R HA -0.255 4.106 4.340 0.035 0.000 0.236 0 R C 2.485 178.796 176.300 0.018 0.000 1.137 0 R CA 2.170 58.287 56.100 0.029 0.000 0.943 0 R CB -0.357 29.961 30.300 0.030 0.000 0.846 0 R HN 0.274 nan 8.270 nan 0.000 0.431 1 M N 0.166 119.772 119.600 0.009 0.000 2.108 1 M HA -0.160 4.341 4.480 0.035 0.000 0.261 1 M C 1.890 178.182 176.300 -0.012 0.000 1.066 1 M CA 2.086 57.385 55.300 -0.001 0.000 1.107 1 M CB 0.041 32.640 32.600 -0.002 0.000 1.356 1 M HN 0.156 nan 8.290 nan 0.000 0.406 2 S N -0.036 115.658 115.700 -0.010 0.000 2.356 2 S HA -0.124 4.366 4.470 0.035 0.000 0.223 2 S C 1.777 176.356 174.600 -0.035 0.000 1.032 2 S CA 1.573 59.761 58.200 -0.021 0.000 1.005 2 S CB -0.462 62.730 63.200 -0.012 0.000 0.867 2 S HN 0.447 nan 8.310 nan 0.000 0.449 3 V N 1.686 121.587 119.914 -0.021 0.000 2.295 3 V HA -0.182 3.959 4.120 0.035 0.000 0.246 3 V C 2.417 178.456 176.094 -0.092 0.000 1.049 3 V CA 1.754 64.031 62.300 -0.039 0.000 1.024 3 V CB -0.601 31.239 31.823 0.028 0.000 0.648 3 V HN 0.485 nan 8.190 nan 0.000 0.447 4 E N -0.240 119.929 120.200 -0.051 0.000 2.130 4 E HA -0.235 4.136 4.350 0.035 0.000 0.196 4 E C 2.280 178.820 176.600 -0.099 0.000 0.998 4 E CA 1.900 58.259 56.400 -0.068 0.000 0.806 4 E CB -0.106 29.582 29.700 -0.020 0.000 0.738 4 E HN 0.632 nan 8.360 nan 0.000 0.459 5 T N 0.927 115.434 114.554 -0.078 0.000 2.674 5 T HA -0.133 4.238 4.350 0.035 0.000 0.265 5 T C 1.902 176.536 174.700 -0.110 0.000 1.039 5 T CA 1.108 63.161 62.100 -0.078 0.000 1.150 5 T CB -0.177 68.658 68.868 -0.055 0.000 0.864 5 T HN 0.155 nan 8.240 nan 0.000 0.427 6 I N 0.843 121.337 120.570 -0.126 0.000 2.163 6 I HA -0.168 4.023 4.170 0.035 0.000 0.243 6 I C 2.198 178.180 176.117 -0.225 0.000 1.085 6 I CA 1.023 62.231 61.300 -0.152 0.000 1.347 6 I CB -0.298 37.611 38.000 -0.152 0.000 1.044 6 I HN 0.214 nan 8.210 nan 0.000 0.408 7 I N 0.600 120.975 120.570 -0.326 0.000 2.252 7 I HA -0.240 3.951 4.170 0.035 0.000 0.245 7 I C 2.427 178.360 176.117 -0.307 0.000 1.102 7 I CA 1.585 62.594 61.300 -0.486 0.000 1.385 7 I CB -1.283 36.205 38.000 -0.853 0.000 1.064 7 I HN 0.320 nan 8.210 nan 0.000 0.414 8 E N 0.528 120.602 120.200 -0.210 0.000 2.097 8 E HA -0.237 4.134 4.350 0.035 0.000 0.196 8 E C 2.365 178.896 176.600 -0.114 0.000 1.000 8 E CA 1.239 57.560 56.400 -0.131 0.000 0.804 8 E CB -0.090 29.556 29.700 -0.090 0.000 0.740 8 E HN 0.442 nan 8.360 nan 0.000 0.454 9 R N 0.272 120.701 120.500 -0.119 0.000 2.066 9 R HA -0.078 4.283 4.340 0.035 0.000 0.232 9 R C 2.449 178.686 176.300 -0.105 0.000 1.131 9 R CA 1.077 57.118 56.100 -0.098 0.000 0.955 9 R CB -0.256 29.989 30.300 -0.092 0.000 0.851 9 R HN 0.191 nan 8.270 nan 0.000 0.432 10 I N 1.050 121.538 120.570 -0.138 0.000 2.226 10 I HA -0.308 3.883 4.170 0.035 0.000 0.245 10 I C 2.113 178.167 176.117 -0.106 0.000 1.100 10 I CA 1.485 62.705 61.300 -0.132 0.000 1.374 10 I CB -0.221 37.678 38.000 -0.168 0.000 1.057 10 I HN 0.145 nan 8.210 nan 0.000 0.413 11 K N 0.832 121.165 120.400 -0.111 0.000 2.063 11 K HA -0.162 4.178 4.320 0.035 0.000 0.208 11 K C 2.247 178.816 176.600 -0.051 0.000 1.048 11 K CA 1.564 57.809 56.287 -0.070 0.000 0.928 11 K CB -0.277 32.184 32.500 -0.064 0.000 0.713 11 K HN 0.325 nan 8.250 nan 0.000 0.442 12 A N 1.577 124.363 122.820 -0.057 0.000 1.930 12 A HA -0.137 4.204 4.320 0.035 0.000 0.217 12 A C 2.011 179.568 177.584 -0.044 0.000 1.175 12 A CA 1.100 53.111 52.037 -0.044 0.000 0.627 12 A CB -0.243 18.730 19.000 -0.044 0.000 0.815 12 A HN 0.127 nan 8.150 nan 0.000 0.443 13 R N -0.438 120.029 120.500 -0.055 0.000 2.075 13 R HA -0.069 4.292 4.340 0.035 0.000 0.232 13 R C 2.074 178.345 176.300 -0.049 0.000 1.126 13 R CA 1.488 57.555 56.100 -0.055 0.000 0.963 13 R CB -1.038 29.220 30.300 -0.070 0.000 0.858 13 R HN 0.436 nan 8.270 nan 0.000 0.435 14 V N 0.310 120.194 119.914 -0.049 0.000 2.379 14 V HA -0.097 4.044 4.120 0.035 0.000 0.245 14 V C 2.453 178.534 176.094 -0.022 0.000 1.044 14 V CA 1.904 64.182 62.300 -0.036 0.000 1.036 14 V CB -0.990 30.814 31.823 -0.031 0.000 0.664 14 V HN 0.444 nan 8.190 nan 0.000 0.453 15 G N -0.264 108.523 108.800 -0.021 0.000 2.479 15 G HA2 -0.175 3.806 3.960 0.035 0.000 0.220 15 G HA3 -0.175 3.806 3.960 0.035 0.000 0.220 15 G C 1.466 176.357 174.900 -0.014 0.000 1.115 15 G CA 0.985 46.076 45.100 -0.014 0.000 0.757 15 G HN 0.629 nan 8.290 nan 0.000 0.560 16 A N -0.326 122.482 122.820 -0.020 0.000 2.238 16 A HA 0.526 4.867 4.320 0.035 0.000 0.210 16 A C 0.870 178.444 177.584 -0.017 0.000 1.179 16 A CA -0.106 51.920 52.037 -0.018 0.000 0.827 16 A CB 0.258 19.244 19.000 -0.023 0.000 0.856 16 A HN 0.127 nan 8.150 nan 0.000 0.488 17 V N 2.028 121.932 119.914 -0.017 0.000 2.572 17 V HA 0.054 4.195 4.120 0.035 0.000 0.291 17 V C 0.046 176.136 176.094 -0.008 0.000 1.039 17 V CA -0.391 61.901 62.300 -0.013 0.000 1.055 17 V CB 0.924 32.738 31.823 -0.014 0.000 0.969 17 V HN 0.435 nan 8.190 nan 0.000 0.482 18 D N 7.210 127.607 120.400 -0.006 0.000 2.339 18 D HA 0.196 4.857 4.640 0.035 0.000 0.256 18 D C -1.539 174.761 176.300 -0.000 0.000 1.214 18 D CA -2.000 51.998 54.000 -0.003 0.000 0.877 18 D CB 1.868 42.666 40.800 -0.003 0.000 1.111 18 D HN 0.243 nan 8.370 nan 0.000 0.478 19 P HA -0.011 nan 4.420 nan 0.000 0.223 19 P C 0.491 177.794 177.300 0.005 0.000 1.151 19 P CA 0.572 63.675 63.100 0.005 0.000 0.787 19 P CB 0.409 32.112 31.700 0.006 0.000 0.788 20 N N -1.035 117.667 118.700 0.004 0.000 2.325 20 N HA 0.081 4.842 4.740 0.035 0.000 0.182 20 N C 1.176 176.688 175.510 0.003 0.000 1.088 20 N CA 0.360 53.413 53.050 0.004 0.000 0.879 20 N CB -0.103 38.386 38.487 0.004 0.000 0.983 20 N HN 0.091 nan 8.380 nan 0.000 0.471 21 G N 1.095 109.896 108.800 0.002 0.000 2.563 21 G HA2 0.383 4.364 3.960 0.035 0.000 0.283 21 G HA3 0.383 4.364 3.960 0.035 0.000 0.283 21 G C -2.455 172.446 174.900 0.002 0.000 1.309 21 G CA -0.833 44.267 45.100 0.001 0.000 1.022 21 G HN -0.043 nan 8.290 nan 0.000 0.501 22 P HA 0.215 nan 4.420 nan 0.000 0.264 22 P C -0.479 176.823 177.300 0.002 0.000 1.193 22 P CA 0.493 63.594 63.100 0.002 0.000 0.763 22 P CB 0.445 32.145 31.700 0.001 0.000 0.810 23 R N 2.428 122.931 120.500 0.006 0.000 2.548 23 R HA 0.281 4.641 4.340 0.035 0.000 0.280 23 R C 0.371 176.679 176.300 0.014 0.000 1.061 23 R CA -0.672 55.433 56.100 0.009 0.000 0.915 23 R CB 2.072 32.379 30.300 0.011 0.000 1.210 23 R HN 0.333 nan 8.270 nan 0.000 0.442 24 K N 1.200 121.610 120.400 0.017 0.000 2.435 24 K HA 0.199 4.540 4.320 0.035 0.000 0.199 24 K C -0.278 176.348 176.600 0.043 0.000 1.153 24 K CA 0.366 56.668 56.287 0.025 0.000 0.974 24 K CB 1.133 33.644 32.500 0.019 0.000 0.997 24 K HN 0.288 nan 8.250 nan 0.000 0.547 25 V N 3.946 123.891 119.914 0.051 0.000 2.192 25 V HA 0.270 4.411 4.120 0.035 0.000 0.264 25 V C -0.604 175.565 176.094 0.125 0.000 1.155 25 V CA -0.518 61.843 62.300 0.101 0.000 1.005 25 V CB 0.801 32.666 31.823 0.070 0.000 1.201 25 V HN 0.165 nan 8.190 nan 0.000 0.468 26 L N 3.945 125.227 121.223 0.098 0.000 2.270 26 L HA 0.811 5.172 4.340 0.035 0.000 0.286 26 L C 0.684 177.592 176.870 0.063 0.000 1.059 26 L CA 0.667 55.553 54.840 0.076 0.000 0.839 26 L CB 0.396 42.478 42.059 0.039 0.000 1.221 26 L HN 0.692 nan 8.230 nan 0.000 0.431 27 G N 2.504 111.359 108.800 0.092 0.000 2.340 27 G HA2 0.408 4.389 3.960 0.035 0.000 0.299 27 G HA3 0.408 4.389 3.960 0.035 0.000 0.299 27 G C -1.869 172.992 174.900 -0.066 0.000 1.291 27 G CA -0.469 44.602 45.100 -0.047 0.000 0.841 27 G HN 0.031 nan 8.290 nan 0.000 0.500 28 V N 0.481 120.232 119.914 -0.272 0.000 2.417 28 V HA 0.647 4.788 4.120 0.035 0.000 0.291 28 V C -1.083 174.782 176.094 -0.383 0.000 1.024 28 V CA -0.476 61.646 62.300 -0.296 0.000 0.861 28 V CB 1.044 32.500 31.823 -0.611 0.000 0.985 28 V HN 0.490 nan 8.190 nan 0.000 0.436 29 F N 2.795 122.661 119.950 -0.141 0.000 2.444 29 F HA 0.555 5.099 4.527 0.028 0.000 0.342 29 F C 0.260 176.040 175.800 -0.034 0.000 1.121 29 F CA -0.667 57.298 58.000 -0.059 0.000 0.997 29 F CB 1.806 40.787 39.000 -0.031 0.000 1.130 29 F HN 0.405 nan 8.300 nan 0.000 0.454 30 Q N 3.442 123.323 119.800 0.134 0.000 2.279 30 Q HA 0.488 4.849 4.340 0.035 0.000 0.256 30 Q C -1.629 174.475 176.000 0.173 0.000 0.937 30 Q CA -0.431 55.461 55.803 0.147 0.000 0.933 30 Q CB 1.263 30.077 28.738 0.127 0.000 1.189 30 Q HN 0.636 nan 8.270 nan 0.000 0.417 31 L N 4.746 126.082 121.223 0.188 0.000 2.305 31 L HA 0.591 4.952 4.340 0.035 0.000 0.284 31 L C -1.591 175.387 176.870 0.180 0.000 1.013 31 L CA -0.150 54.794 54.840 0.174 0.000 0.819 31 L CB 1.347 43.506 42.059 0.167 0.000 1.227 31 L HN 0.614 nan 8.230 nan 0.000 0.417 32 N N 6.760 125.540 118.700 0.134 0.000 2.476 32 N HA 0.427 5.188 4.740 0.035 0.000 0.257 32 N C -0.905 174.667 175.510 0.105 0.000 0.970 32 N CA -0.168 52.956 53.050 0.122 0.000 0.938 32 N CB 1.870 40.410 38.487 0.088 0.000 1.144 32 N HN 0.576 nan 8.380 nan 0.000 0.500 33 I N 2.007 122.651 120.570 0.124 0.000 2.297 33 I HA 0.154 4.345 4.170 0.035 0.000 0.291 33 I C 0.492 176.653 176.117 0.073 0.000 1.033 33 I CA -0.497 60.855 61.300 0.087 0.000 1.253 33 I CB 0.651 38.703 38.000 0.086 0.000 1.396 33 I HN 0.048 nan 8.210 nan 0.000 0.476 34 K N 5.409 125.839 120.400 0.052 0.000 2.349 34 K HA 0.273 4.614 4.320 0.035 0.000 0.288 34 K C 0.274 176.896 176.600 0.037 0.000 1.058 34 K CA -0.215 56.098 56.287 0.043 0.000 0.953 34 K CB 0.845 33.365 32.500 0.033 0.000 0.997 34 K HN 0.667 nan 8.250 nan 0.000 0.477 35 T N -1.222 113.355 114.554 0.039 0.000 2.942 35 T HA 0.419 4.790 4.350 0.035 0.000 0.289 35 T C 1.183 175.899 174.700 0.026 0.000 1.044 35 T CA -0.626 61.493 62.100 0.032 0.000 1.023 35 T CB 1.782 70.673 68.868 0.038 0.000 1.123 35 T HN 0.427 nan 8.240 nan 0.000 0.512 36 A N 1.060 123.893 122.820 0.021 0.000 2.084 36 A HA 0.038 4.379 4.320 0.035 0.000 0.221 36 A C 2.168 179.763 177.584 0.019 0.000 1.161 36 A CA 1.857 53.905 52.037 0.018 0.000 0.653 36 A CB -1.044 17.964 19.000 0.014 0.000 0.802 36 A HN 0.812 nan 8.150 nan 0.000 0.457 37 S N -1.974 113.739 115.700 0.022 0.000 2.539 37 S HA 0.499 4.989 4.470 0.035 0.000 0.221 37 S C 0.595 175.210 174.600 0.024 0.000 0.987 37 S CA 0.408 58.621 58.200 0.022 0.000 0.929 37 S CB 0.596 63.809 63.200 0.023 0.000 0.832 37 S HN 1.293 nan 8.310 nan 0.000 0.492 38 G N 0.526 109.343 108.800 0.028 0.000 2.356 38 G HA2 0.286 4.267 3.960 0.035 0.000 0.300 38 G HA3 0.286 4.267 3.960 0.035 0.000 0.300 38 G C -1.749 173.175 174.900 0.041 0.000 1.331 38 G CA -0.877 44.241 45.100 0.031 0.000 0.905 38 G HN 0.058 nan 8.290 nan 0.000 0.587 39 V N 1.098 121.037 119.914 0.042 0.000 2.439 39 V HA 0.530 4.671 4.120 0.035 0.000 0.282 39 V C -0.344 175.795 176.094 0.074 0.000 1.039 39 V CA -0.729 61.605 62.300 0.057 0.000 0.913 39 V CB 1.558 33.410 31.823 0.048 0.000 0.983 39 V HN 0.599 nan 8.190 nan 0.000 0.460 40 E N 4.135 124.408 120.200 0.122 0.000 2.134 40 E HA 0.396 4.767 4.350 0.035 0.000 0.278 40 E C -0.741 176.000 176.600 0.234 0.000 0.959 40 E CA -0.363 56.152 56.400 0.191 0.000 0.783 40 E CB 1.877 31.755 29.700 0.296 0.000 1.095 40 E HN 0.637 nan 8.360 nan 0.000 0.399 41 Q N 2.231 122.066 119.800 0.058 0.000 2.325 41 Q HA 0.437 4.797 4.340 0.035 0.000 0.262 41 Q C -1.052 174.835 176.000 -0.187 0.000 0.968 41 Q CA -0.437 55.376 55.803 0.017 0.000 0.877 41 Q CB 1.478 30.192 28.738 -0.040 0.000 1.253 41 Q HN 0.395 nan 8.270 nan 0.000 0.448 42 W N 2.641 123.967 121.300 0.042 0.000 3.032 42 W HA 0.555 5.229 4.660 0.024 0.000 0.335 42 W C -0.929 175.619 176.519 0.049 0.000 1.154 42 W CA -0.456 56.913 57.345 0.040 0.000 1.204 42 W CB 1.296 30.770 29.460 0.025 0.000 1.416 42 W HN 0.414 nan 8.180 nan 0.000 0.521 43 I N 3.441 124.166 120.570 0.258 0.000 2.354 43 I HA 0.278 4.469 4.170 0.035 0.000 0.286 43 I C -0.525 175.682 176.117 0.150 0.000 1.007 43 I CA -0.976 60.415 61.300 0.153 0.000 1.167 43 I CB 0.884 38.943 38.000 0.098 0.000 1.320 43 I HN -0.043 nan 8.210 nan 0.000 0.458 44 V N 5.073 125.065 119.914 0.130 0.000 2.288 44 V HA 0.157 4.298 4.120 0.035 0.000 0.266 44 V C -0.080 176.066 176.094 0.087 0.000 1.048 44 V CA -0.364 61.997 62.300 0.102 0.000 0.842 44 V CB 0.999 32.863 31.823 0.067 0.000 1.064 44 V HN 0.619 nan 8.190 nan 0.000 0.472 45 D N 4.775 125.190 120.400 0.025 0.000 2.456 45 D HA 0.250 4.911 4.640 0.035 0.000 0.219 45 D C 0.766 177.083 176.300 0.029 0.000 1.126 45 D CA -0.151 53.837 54.000 -0.019 0.000 0.890 45 D CB 1.246 42.002 40.800 -0.073 0.000 1.025 45 D HN 0.430 nan 8.370 nan 0.000 0.511 46 L N 2.975 124.251 121.223 0.090 0.000 2.591 46 L HA 0.065 4.426 4.340 0.035 0.000 0.228 46 L C 2.062 178.965 176.870 0.056 0.000 1.133 46 L CA 0.180 55.066 54.840 0.076 0.000 0.880 46 L CB 0.180 42.311 42.059 0.119 0.000 1.033 46 L HN 0.205 nan 8.230 nan 0.000 0.450 47 K N -0.132 120.290 120.400 0.037 0.000 1.995 47 K HA -0.077 4.264 4.320 0.035 0.000 0.207 47 K C 1.885 178.495 176.600 0.017 0.000 1.041 47 K CA 0.862 57.162 56.287 0.021 0.000 0.942 47 K CB -0.003 32.500 32.500 0.005 0.000 0.731 47 K HN 0.177 nan 8.250 nan 0.000 0.439 48 Q N 0.390 120.196 119.800 0.011 0.000 2.435 48 Q HA 0.073 4.434 4.340 0.035 0.000 0.207 48 Q C 0.028 176.038 176.000 0.016 0.000 0.956 48 Q CA 0.362 56.175 55.803 0.016 0.000 0.917 48 Q CB 0.203 28.953 28.738 0.019 0.000 0.997 48 Q HN 0.326 nan 8.270 nan 0.000 0.497 49 L N 1.260 122.492 121.223 0.015 0.000 3.550 49 L HA -0.217 4.144 4.340 0.035 0.000 0.523 49 L C -0.562 176.319 176.870 0.018 0.000 1.312 49 L CA 0.655 55.503 54.840 0.013 0.000 0.864 49 L CB -1.098 40.966 42.059 0.008 0.000 1.592 49 L HN 0.034 nan 8.230 nan 0.000 0.859 50 K N 0.292 120.706 120.400 0.025 0.000 2.469 50 K HA 0.811 5.152 4.320 0.035 0.000 0.254 50 K C -0.688 175.948 176.600 0.060 0.000 0.939 50 K CA -0.742 55.569 56.287 0.041 0.000 0.812 50 K CB 3.226 35.751 32.500 0.042 0.000 1.301 50 K HN -0.095 nan 8.250 nan 0.000 0.433 51 V N 2.267 122.237 119.914 0.093 0.000 2.443 51 V HA 0.318 4.459 4.120 0.035 0.000 0.293 51 V C -1.112 175.140 176.094 0.263 0.000 1.021 51 V CA -0.816 61.583 62.300 0.164 0.000 0.848 51 V CB 1.778 33.676 31.823 0.124 0.000 0.998 51 V HN 0.714 nan 8.190 nan 0.000 0.424 52 D N 2.124 122.687 120.400 0.273 0.000 2.671 52 D HA 0.430 5.091 4.640 0.035 0.000 0.232 52 D C -0.540 175.718 176.300 -0.070 0.000 1.114 52 D CA -0.503 53.587 54.000 0.150 0.000 0.858 52 D CB 2.030 42.869 40.800 0.065 0.000 1.544 52 D HN 0.546 nan 8.370 nan 0.000 0.471 53 Q N 0.872 120.336 119.800 -0.561 0.000 2.314 53 Q HA 0.541 4.902 4.340 0.035 0.000 0.258 53 Q C -0.091 175.617 176.000 -0.485 0.000 0.954 53 Q CA 0.035 55.167 55.803 -1.119 0.000 0.890 53 Q CB 0.728 28.674 28.738 -1.319 0.000 1.210 53 Q HN 0.716 nan 8.270 nan 0.000 0.410 54 G N 0.635 109.195 108.800 -0.400 0.000 2.356 54 G HA2 0.153 4.134 3.960 0.035 0.000 0.288 54 G HA3 0.153 4.134 3.960 0.035 0.000 0.288 54 G C -1.866 172.996 174.900 -0.063 0.000 1.302 54 G CA -0.679 44.320 45.100 -0.168 0.000 0.887 54 G HN 0.520 nan 8.290 nan 0.000 0.521 55 V N 0.803 120.715 119.914 -0.004 0.000 2.409 55 V HA 0.534 4.675 4.120 0.035 0.000 0.290 55 V C -0.348 175.805 176.094 0.098 0.000 1.017 55 V CA -0.522 61.808 62.300 0.050 0.000 0.841 55 V CB 1.211 33.043 31.823 0.015 0.000 1.003 55 V HN 0.756 nan 8.190 nan 0.000 0.426 56 F N 3.907 123.853 119.950 -0.008 0.000 2.429 56 F HA 0.621 5.159 4.527 0.018 0.000 0.348 56 F C 0.872 176.666 175.800 -0.010 0.000 1.109 56 F CA -0.121 57.876 58.000 -0.005 0.000 1.232 56 F CB 0.931 39.936 39.000 0.008 0.000 1.157 56 F HN 0.577 nan 8.300 nan 0.000 0.564 57 A N 3.993 126.475 122.820 -0.563 0.000 2.362 57 A HA 0.410 4.751 4.320 0.035 0.000 0.276 57 A C 0.308 177.738 177.584 -0.257 0.000 1.153 57 A CA 0.090 51.911 52.037 -0.360 0.000 0.813 57 A CB -0.561 18.212 19.000 -0.378 0.000 1.081 57 A HN 1.677 nan 8.150 nan 0.000 0.507 58 S N 1.501 117.179 115.700 -0.037 0.000 3.484 58 S HA -0.109 4.382 4.470 0.035 0.000 0.384 58 S C -1.646 173.105 174.600 0.251 0.000 0.932 58 S CA 0.269 58.503 58.200 0.056 0.000 1.293 58 S CB -2.110 61.093 63.200 0.005 0.000 0.919 58 S HN 0.812 nan 8.310 nan 0.000 0.540 59 P HA 0.281 nan 4.420 nan 0.000 0.272 59 P C 0.633 177.939 177.300 0.011 0.000 1.230 59 P CA -0.278 62.958 63.100 0.226 0.000 0.788 59 P CB 0.616 32.397 31.700 0.135 0.000 0.949 60 D N -0.284 120.030 120.400 -0.143 0.000 2.144 60 D HA -0.010 4.651 4.640 0.035 0.000 0.200 60 D C 0.484 176.629 176.300 -0.258 0.000 0.978 60 D CA 1.474 55.346 54.000 -0.213 0.000 0.833 60 D CB 0.254 40.865 40.800 -0.316 0.000 0.961 60 D HN 0.122 nan 8.370 nan 0.000 0.470 61 V N 0.188 119.874 119.914 -0.379 0.000 2.841 61 V HA 0.276 4.417 4.120 0.035 0.000 0.310 61 V C -0.299 175.750 176.094 -0.075 0.000 1.090 61 V CA -0.672 61.486 62.300 -0.236 0.000 0.930 61 V CB 2.468 34.105 31.823 -0.309 0.000 1.014 61 V HN -0.143 nan 8.190 nan 0.000 0.425 62 T N 3.102 117.668 114.554 0.020 0.000 2.807 62 T HA 0.662 5.032 4.350 0.035 0.000 0.279 62 T C -0.702 174.059 174.700 0.101 0.000 0.993 62 T CA -0.416 61.729 62.100 0.074 0.000 0.970 62 T CB 1.658 70.561 68.868 0.058 0.000 0.950 62 T HN 0.381 nan 8.240 nan 0.000 0.441 63 V N 3.593 123.583 119.914 0.128 0.000 2.444 63 V HA 0.537 4.678 4.120 0.035 0.000 0.294 63 V C -0.074 176.072 176.094 0.086 0.000 1.022 63 V CA -0.683 61.684 62.300 0.111 0.000 0.850 63 V CB 1.901 33.802 31.823 0.131 0.000 0.992 63 V HN 0.982 nan 8.190 nan 0.000 0.426 64 T N 4.443 119.036 114.554 0.065 0.000 2.809 64 T HA 0.683 5.054 4.350 0.035 0.000 0.284 64 T C -0.869 173.857 174.700 0.043 0.000 0.992 64 T CA -0.429 61.705 62.100 0.056 0.000 0.957 64 T CB 1.643 70.540 68.868 0.050 0.000 0.942 64 T HN 0.534 nan 8.240 nan 0.000 0.439 65 V N 2.495 122.433 119.914 0.040 0.000 2.969 65 V HA 0.823 4.963 4.120 0.035 0.000 0.304 65 V C 0.122 176.231 176.094 0.025 0.000 1.192 65 V CA -0.471 61.845 62.300 0.027 0.000 0.962 65 V CB 2.060 33.895 31.823 0.019 0.000 1.045 65 V HN 0.999 nan 8.190 nan 0.000 0.428 66 G N 3.125 111.936 108.800 0.018 0.000 2.544 66 G HA2 0.359 4.340 3.960 0.035 0.000 0.242 66 G HA3 0.359 4.340 3.960 0.035 0.000 0.242 66 G C 0.521 175.427 174.900 0.010 0.000 1.247 66 G CA 0.274 45.384 45.100 0.016 0.000 0.840 66 G HN 1.074 nan 8.290 nan 0.000 0.578 67 L N 0.603 121.833 121.223 0.011 0.000 2.017 67 L HA -0.081 4.280 4.340 0.035 0.000 0.208 67 L C 2.808 179.675 176.870 -0.005 0.000 1.073 67 L CA 2.455 57.297 54.840 0.004 0.000 0.745 67 L CB -0.518 41.547 42.059 0.009 0.000 0.894 67 L HN 0.731 nan 8.230 nan 0.000 0.432 68 E N -0.963 119.236 120.200 -0.001 0.000 2.110 68 E HA -0.247 4.124 4.350 0.035 0.000 0.193 68 E C 1.644 178.240 176.600 -0.007 0.000 0.988 68 E CA 1.546 57.944 56.400 -0.005 0.000 0.804 68 E CB -0.819 28.880 29.700 -0.002 0.000 0.745 68 E HN 0.547 nan 8.360 nan 0.000 0.458 69 D N 0.708 121.105 120.400 -0.004 0.000 2.117 69 D HA -0.093 4.568 4.640 0.035 0.000 0.198 69 D C 1.979 178.272 176.300 -0.012 0.000 0.982 69 D CA 0.993 54.989 54.000 -0.006 0.000 0.828 69 D CB -0.254 40.545 40.800 -0.001 0.000 0.967 69 D HN 0.105 nan 8.370 nan 0.000 0.464 70 M N 0.288 119.880 119.600 -0.015 0.000 2.108 70 M HA -0.094 4.407 4.480 0.035 0.000 0.261 70 M C 2.006 178.286 176.300 -0.033 0.000 1.066 70 M CA 1.099 56.383 55.300 -0.026 0.000 1.107 70 M CB -0.228 32.353 32.600 -0.031 0.000 1.356 70 M HN -0.050 nan 8.290 nan 0.000 0.406 71 L N -1.128 120.077 121.223 -0.029 0.000 2.131 71 L HA -0.153 4.208 4.340 0.035 0.000 0.210 71 L C 2.435 179.289 176.870 -0.026 0.000 1.092 71 L CA 1.084 55.906 54.840 -0.031 0.000 0.759 71 L CB -0.926 41.118 42.059 -0.025 0.000 0.903 71 L HN 0.372 nan 8.230 nan 0.000 0.435 72 A N -0.020 122.787 122.820 -0.021 0.000 1.929 72 A HA -0.089 4.252 4.320 0.035 0.000 0.216 72 A C 2.198 179.770 177.584 -0.020 0.000 1.176 72 A CA 1.013 53.039 52.037 -0.018 0.000 0.628 72 A CB -0.446 18.546 19.000 -0.013 0.000 0.816 72 A HN 0.311 nan 8.150 nan 0.000 0.444 73 I N -0.845 119.711 120.570 -0.023 0.000 2.202 73 I HA -0.210 3.980 4.170 0.035 0.000 0.242 73 I C 2.824 178.922 176.117 -0.032 0.000 1.091 73 I CA 1.504 62.789 61.300 -0.026 0.000 1.368 73 I CB -0.224 37.759 38.000 -0.028 0.000 1.058 73 I HN 0.388 nan 8.210 nan 0.000 0.410 74 S N 0.564 116.242 115.700 -0.037 0.000 2.383 74 S HA -0.138 4.353 4.470 0.035 0.000 0.229 74 S C 1.900 176.479 174.600 -0.035 0.000 1.030 74 S CA 1.676 59.850 58.200 -0.042 0.000 1.002 74 S CB -0.465 62.705 63.200 -0.049 0.000 0.829 74 S HN 0.572 nan 8.310 nan 0.000 0.467 75 G N -0.083 108.699 108.800 -0.030 0.000 2.985 75 G HA2 0.150 4.131 3.960 0.035 0.000 0.209 75 G HA3 0.150 4.131 3.960 0.035 0.000 0.209 75 G C 0.308 175.195 174.900 -0.022 0.000 1.165 75 G CA -0.055 45.030 45.100 -0.025 0.000 0.776 75 G HN 0.390 nan 8.290 nan 0.000 0.541 76 K N -0.124 120.263 120.400 -0.022 0.000 3.281 76 K HA -0.207 4.134 4.320 0.035 0.000 0.295 76 K C 1.573 178.163 176.600 -0.015 0.000 1.233 76 K CA 1.443 57.719 56.287 -0.019 0.000 0.866 76 K CB -2.646 29.843 32.500 -0.019 0.000 1.265 76 K HN 0.687 nan 8.250 nan 0.000 0.482 77 T N -2.380 112.165 114.554 -0.015 0.000 3.081 77 T HA 0.232 4.603 4.350 0.035 0.000 0.255 77 T C 0.676 175.369 174.700 -0.011 0.000 1.113 77 T CA 0.057 62.150 62.100 -0.012 0.000 1.082 77 T CB 0.211 69.072 68.868 -0.011 0.000 0.939 77 T HN 0.144 nan 8.240 nan 0.000 0.506 78 L N 2.847 124.063 121.223 -0.012 0.000 2.406 78 L HA 0.560 4.920 4.340 0.035 0.000 0.272 78 L C -0.057 176.806 176.870 -0.012 0.000 0.980 78 L CA -0.473 54.360 54.840 -0.010 0.000 0.831 78 L CB 1.859 43.912 42.059 -0.010 0.000 1.253 78 L HN 0.305 nan 8.230 nan 0.000 0.406 79 T N 1.265 115.813 114.554 -0.010 0.000 2.868 79 T HA 0.322 4.692 4.350 0.035 0.000 0.292 79 T C 1.351 176.045 174.700 -0.010 0.000 1.028 79 T CA -0.322 61.772 62.100 -0.011 0.000 1.059 79 T CB 1.180 70.043 68.868 -0.009 0.000 0.991 79 T HN 0.361 nan 8.240 nan 0.000 0.531 80 V N 2.866 122.773 119.914 -0.012 0.000 2.343 80 V HA -0.048 4.093 4.120 0.035 0.000 0.247 80 V C 2.938 179.029 176.094 -0.004 0.000 1.051 80 V CA 2.367 64.662 62.300 -0.009 0.000 1.036 80 V CB -1.638 30.177 31.823 -0.013 0.000 0.654 80 V HN 1.140 nan 8.190 nan 0.000 0.451 81 G N -0.124 108.674 108.800 -0.004 0.000 2.513 81 G HA2 -0.330 3.650 3.960 0.035 0.000 0.219 81 G HA3 -0.330 3.650 3.960 0.035 0.000 0.219 81 G C 1.260 176.160 174.900 -0.000 0.000 1.160 81 G CA 1.380 46.480 45.100 -0.001 0.000 0.767 81 G HN 0.507 nan 8.290 nan 0.000 0.571 82 D N 0.687 121.086 120.400 -0.002 0.000 2.117 82 D HA 0.052 4.713 4.640 0.035 0.000 0.198 82 D C 2.853 179.152 176.300 -0.000 0.000 0.982 82 D CA 1.114 55.114 54.000 -0.001 0.000 0.828 82 D CB -0.567 40.232 40.800 -0.003 0.000 0.967 82 D HN 0.293 nan 8.370 nan 0.000 0.464 83 A N 0.737 123.557 122.820 -0.001 0.000 1.917 83 A HA -0.172 4.169 4.320 0.035 0.000 0.219 83 A C 2.371 179.958 177.584 0.004 0.000 1.182 83 A CA 1.109 53.147 52.037 0.001 0.000 0.633 83 A CB -0.850 18.149 19.000 -0.001 0.000 0.819 83 A HN 0.221 nan 8.150 nan 0.000 0.448 84 L N -0.970 120.256 121.223 0.005 0.000 2.017 84 L HA -0.206 4.155 4.340 0.035 0.000 0.208 84 L C 2.645 179.519 176.870 0.007 0.000 1.073 84 L CA 1.833 56.678 54.840 0.007 0.000 0.745 84 L CB -0.450 41.613 42.059 0.008 0.000 0.894 84 L HN 0.350 nan 8.230 nan 0.000 0.432 85 K N -0.174 120.229 120.400 0.005 0.000 2.074 85 K HA -0.240 4.101 4.320 0.035 0.000 0.209 85 K C 1.958 178.561 176.600 0.005 0.000 1.048 85 K CA 1.531 57.821 56.287 0.004 0.000 0.926 85 K CB -0.100 32.402 32.500 0.003 0.000 0.713 85 K HN 0.387 nan 8.250 nan 0.000 0.444 86 Q N -0.724 119.078 119.800 0.004 0.000 2.444 86 Q HA 0.044 4.405 4.340 0.035 0.000 0.206 86 Q C 0.549 176.552 176.000 0.006 0.000 0.948 86 Q CA 0.376 56.181 55.803 0.004 0.000 0.946 86 Q CB 0.631 29.371 28.738 0.003 0.000 1.027 86 Q HN 0.507 nan 8.270 nan 0.000 0.513 87 G N 1.570 110.375 108.800 0.007 0.000 2.249 87 G HA2 -0.334 3.647 3.960 0.035 0.000 0.273 87 G HA3 -0.334 3.647 3.960 0.035 0.000 0.273 87 G C 0.536 175.442 174.900 0.011 0.000 1.036 87 G CA 0.646 45.752 45.100 0.010 0.000 0.824 87 G HN 0.339 nan 8.290 nan 0.000 0.504 88 K N -0.951 119.454 120.400 0.010 0.000 2.426 88 K HA 0.318 4.659 4.320 0.035 0.000 0.193 88 K C 0.846 177.454 176.600 0.013 0.000 1.028 88 K CA 0.442 56.735 56.287 0.010 0.000 1.047 88 K CB 0.393 32.897 32.500 0.006 0.000 0.821 88 K HN 0.542 nan 8.250 nan 0.000 0.513 89 I N 1.210 121.790 120.570 0.016 0.000 2.418 89 I HA 0.149 4.340 4.170 0.035 0.000 0.287 89 I C -0.592 175.541 176.117 0.026 0.000 1.008 89 I CA -0.714 60.599 61.300 0.022 0.000 1.104 89 I CB 1.848 39.860 38.000 0.021 0.000 1.264 89 I HN -0.011 nan 8.210 nan 0.000 0.438 90 E N 7.740 127.959 120.200 0.031 0.000 2.156 90 E HA 0.627 4.997 4.350 0.035 0.000 0.279 90 E C -1.595 175.029 176.600 0.041 0.000 0.965 90 E CA -0.527 55.893 56.400 0.032 0.000 0.789 90 E CB 1.375 31.093 29.700 0.030 0.000 1.098 90 E HN 0.536 nan 8.360 nan 0.000 0.397 91 L N 2.697 123.943 121.223 0.039 0.000 2.323 91 L HA 0.568 4.929 4.340 0.035 0.000 0.265 91 L C -0.317 176.574 176.870 0.035 0.000 1.012 91 L CA -0.857 54.011 54.840 0.046 0.000 0.820 91 L CB 2.108 44.196 42.059 0.048 0.000 1.334 91 L HN 0.643 nan 8.230 nan 0.000 0.427 92 S N -0.254 115.466 115.700 0.033 0.000 2.588 92 S HA 0.980 5.470 4.470 0.035 0.000 0.275 92 S C -0.268 174.335 174.600 0.006 0.000 1.130 92 S CA -0.040 58.172 58.200 0.019 0.000 0.855 92 S CB 2.355 65.566 63.200 0.019 0.000 1.116 92 S HN 1.297 nan 8.310 nan 0.000 0.472 93 G N 1.242 110.040 108.800 -0.004 0.000 2.443 93 G HA2 0.006 3.986 3.960 0.035 0.000 0.209 93 G HA3 0.006 3.986 3.960 0.035 0.000 0.209 93 G C -1.314 173.571 174.900 -0.025 0.000 1.176 93 G CA -0.004 45.082 45.100 -0.023 0.000 1.074 93 G HN 1.041 nan 8.290 nan 0.000 0.577 94 D N 1.714 122.085 120.400 -0.049 0.000 2.339 94 D HA 0.642 5.303 4.640 0.035 0.000 0.241 94 D C 1.391 177.682 176.300 -0.014 0.000 1.183 94 D CA 0.782 54.759 54.000 -0.038 0.000 0.859 94 D CB 0.993 41.752 40.800 -0.067 0.000 1.067 94 D HN 0.926 nan 8.370 nan 0.000 0.484 95 A N 3.946 126.767 122.820 0.002 0.000 1.972 95 A HA -0.194 4.147 4.320 0.035 0.000 0.219 95 A C 1.794 179.393 177.584 0.025 0.000 1.169 95 A CA 1.629 53.676 52.037 0.017 0.000 0.635 95 A CB -0.322 18.687 19.000 0.014 0.000 0.810 95 A HN 0.661 nan 8.150 nan 0.000 0.446 96 D N 0.037 120.446 120.400 0.016 0.000 2.092 96 D HA -0.158 4.503 4.640 0.035 0.000 0.193 96 D C 1.806 178.132 176.300 0.043 0.000 0.994 96 D CA 1.540 55.553 54.000 0.023 0.000 0.828 96 D CB -0.271 40.537 40.800 0.013 0.000 0.963 96 D HN 0.391 nan 8.370 nan 0.000 0.450 97 L N -0.030 121.215 121.223 0.036 0.000 2.083 97 L HA -0.114 4.247 4.340 0.035 0.000 0.209 97 L C 2.617 179.605 176.870 0.197 0.000 1.083 97 L CA 1.129 56.022 54.840 0.089 0.000 0.752 97 L CB -0.509 41.533 42.059 -0.029 0.000 0.899 97 L HN 0.113 nan 8.230 nan 0.000 0.433 98 A N -0.110 122.800 122.820 0.151 0.000 1.933 98 A HA -0.186 4.155 4.320 0.035 0.000 0.218 98 A C 2.492 180.147 177.584 0.117 0.000 1.175 98 A CA 1.769 53.919 52.037 0.189 0.000 0.628 98 A CB -0.633 18.440 19.000 0.122 0.000 0.814 98 A HN 0.422 nan 8.150 nan 0.000 0.444 99 A N -0.281 122.586 122.820 0.078 0.000 1.930 99 A HA -0.104 4.237 4.320 0.035 0.000 0.217 99 A C 2.086 179.698 177.584 0.047 0.000 1.175 99 A CA 1.714 53.781 52.037 0.050 0.000 0.627 99 A CB -0.373 18.648 19.000 0.036 0.000 0.815 99 A HN 0.533 nan 8.150 nan 0.000 0.443 100 K N -0.746 119.692 120.400 0.063 0.000 2.057 100 K HA -0.105 4.236 4.320 0.035 0.000 0.207 100 K C 1.877 178.500 176.600 0.037 0.000 1.049 100 K CA 1.315 57.634 56.287 0.053 0.000 0.931 100 K CB -0.350 32.191 32.500 0.068 0.000 0.714 100 K HN 0.384 nan 8.250 nan 0.000 0.440 101 L N 1.189 122.446 121.223 0.056 0.000 2.046 101 L HA -0.137 4.224 4.340 0.035 0.000 0.208 101 L C 2.156 179.001 176.870 -0.042 0.000 1.077 101 L CA 1.882 56.700 54.840 -0.036 0.000 0.747 101 L CB -0.778 41.226 42.059 -0.090 0.000 0.896 101 L HN 0.141 nan 8.230 nan 0.000 0.432 102 A N -1.087 121.730 122.820 -0.006 0.000 1.978 102 A HA -0.264 4.077 4.320 0.035 0.000 0.220 102 A C 2.328 179.903 177.584 -0.015 0.000 1.170 102 A CA 1.829 53.860 52.037 -0.010 0.000 0.636 102 A CB -0.686 18.317 19.000 0.007 0.000 0.810 102 A HN 0.637 nan 8.150 nan 0.000 0.448 103 E N -0.313 119.882 120.200 -0.008 0.000 2.152 103 E HA -0.106 4.265 4.350 0.035 0.000 0.192 103 E C 1.776 178.365 176.600 -0.019 0.000 0.983 103 E CA 1.491 57.886 56.400 -0.009 0.000 0.818 103 E CB -0.004 29.696 29.700 -0.001 0.000 0.758 103 E HN 0.600 nan 8.360 nan 0.000 0.467 104 V N -1.599 118.296 119.914 -0.030 0.000 3.565 104 V HA 0.203 4.344 4.120 0.035 0.000 0.260 104 V C 1.308 177.370 176.094 -0.053 0.000 1.231 104 V CA -0.191 62.086 62.300 -0.039 0.000 1.100 104 V CB -0.193 31.605 31.823 -0.043 0.000 0.807 104 V HN -0.007 nan 8.190 nan 0.000 0.454 105 I N 0.000 120.533 120.570 -0.062 0.000 2.984 105 I HA 0.000 4.191 4.170 0.035 0.000 0.288 105 I CA 0.000 61.259 61.300 -0.069 0.000 1.566 105 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 105 I HN 0.000 nan 8.210 nan 0.000 0.494