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 1ox9_1_G DATA FIRST_RESID 4 DATA SEQUENCE SQLTPRRPYL LRAFYEWLLD NQLTPHLVVD VTLPGVQVPM EYARDGQIVL DATA SEQUENCE NIAPRAVGNL ELANDEVRFN ARFGGIPRQV SVPLAAVLAI YARENGAGTM DATA SEQUENCE FEPEAAYD 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.576 174.600 -0.039 0.000 1.055 4 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 4 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 5 Q N 1.769 121.548 119.800 -0.035 0.000 2.341 5 Q HA 0.502 4.842 4.340 -0.000 0.000 0.325 5 Q C -0.459 175.519 176.000 -0.037 0.000 0.920 5 Q CA 0.059 55.843 55.803 -0.033 0.000 1.065 5 Q CB -0.128 28.596 28.738 -0.024 0.000 1.218 5 Q HN 0.397 nan 8.270 nan 0.000 0.434 6 L N -0.379 120.815 121.223 -0.049 0.000 2.267 6 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 6 L C 0.802 177.633 176.870 -0.065 0.000 1.021 6 L CA -1.064 53.744 54.840 -0.053 0.000 0.861 6 L CB 0.045 42.067 42.059 -0.062 0.000 1.443 6 L HN -0.003 nan 8.230 nan 0.000 0.475 7 T N -2.284 112.234 114.554 -0.060 0.000 2.898 7 T HA 0.493 4.843 4.350 -0.000 0.000 0.301 7 T C -2.323 172.327 174.700 -0.085 0.000 1.049 7 T CA -1.128 60.942 62.100 -0.051 0.000 1.095 7 T CB 0.225 69.101 68.868 0.013 0.000 0.976 7 T HN 0.356 nan 8.240 nan 0.000 0.539 8 P HA 0.282 nan 4.420 nan 0.000 0.269 8 P C 0.291 177.590 177.300 -0.003 0.000 1.215 8 P CA -0.562 62.434 63.100 -0.174 0.000 0.780 8 P CB 0.468 31.895 31.700 -0.454 0.000 0.898 9 R N 1.059 121.561 120.500 0.003 0.000 2.334 9 R HA 0.150 4.490 4.340 -0.000 0.000 0.216 9 R C 2.044 178.459 176.300 0.191 0.000 0.905 9 R CA -0.065 56.090 56.100 0.092 0.000 1.064 9 R CB -0.120 30.198 30.300 0.031 0.000 1.046 9 R HN 0.373 nan 8.270 nan 0.000 0.508 10 R N 1.936 122.494 120.500 0.096 0.000 2.080 10 R HA -0.083 4.257 4.340 -0.000 0.000 0.236 10 R C -0.702 175.518 176.300 -0.132 0.000 1.137 10 R CA 1.683 57.728 56.100 -0.092 0.000 0.943 10 R CB -0.853 29.377 30.300 -0.117 0.000 0.846 10 R HN 0.101 nan 8.270 nan 0.000 0.431 11 P HA -0.165 nan 4.420 nan 0.000 0.220 11 P C 0.635 177.879 177.300 -0.093 0.000 1.148 11 P CA 1.453 64.489 63.100 -0.108 0.000 0.803 11 P CB -0.133 31.482 31.700 -0.143 0.000 0.782 12 Y N 0.084 120.408 120.300 0.039 0.000 2.220 12 Y HA -0.053 4.497 4.550 -0.000 0.000 0.291 12 Y C 2.746 178.736 175.900 0.150 0.000 1.129 12 Y CA 0.955 59.102 58.100 0.079 0.000 1.161 12 Y CB -1.297 37.199 38.460 0.059 0.000 0.997 12 Y HN -0.215 nan 8.280 nan 0.000 0.522 13 L N -0.938 120.500 121.223 0.358 0.000 2.056 13 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 13 L C 2.364 179.598 176.870 0.607 0.000 1.078 13 L CA 0.798 55.927 54.840 0.482 0.000 0.749 13 L CB -0.710 41.684 42.059 0.559 0.000 0.901 13 L HN 0.252 nan 8.230 nan 0.000 0.433 14 L N 0.187 121.681 121.223 0.451 0.000 2.012 14 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 14 L C 2.745 179.858 176.870 0.405 0.000 1.073 14 L CA 1.792 56.939 54.840 0.512 0.000 0.748 14 L CB -0.478 41.686 42.059 0.175 0.000 0.891 14 L HN 0.081 nan 8.230 nan 0.000 0.431 15 R N -0.624 120.023 120.500 0.245 0.000 2.092 15 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 15 R C 2.261 178.740 176.300 0.299 0.000 1.119 15 R CA 1.106 57.337 56.100 0.218 0.000 0.970 15 R CB -0.595 29.754 30.300 0.081 0.000 0.864 15 R HN 0.568 nan 8.270 nan 0.000 0.440 16 A N 0.834 123.824 122.820 0.283 0.000 1.858 16 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 16 A C 1.882 179.596 177.584 0.217 0.000 1.190 16 A CA 1.286 53.442 52.037 0.198 0.000 0.617 16 A CB -0.737 18.335 19.000 0.121 0.000 0.827 16 A HN 0.227 nan 8.150 nan 0.000 0.443 17 F N -1.941 118.179 119.950 0.283 0.000 2.333 17 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 17 F C 2.100 178.110 175.800 0.350 0.000 1.083 17 F CA 1.471 59.680 58.000 0.348 0.000 1.395 17 F CB -0.429 38.744 39.000 0.288 0.000 1.056 17 F HN 0.469 nan 8.300 nan 0.000 0.529 18 Y N 0.965 121.472 120.300 0.346 0.000 2.220 18 Y HA -0.143 4.407 4.550 0.000 0.000 0.291 18 Y C 2.282 178.265 175.900 0.138 0.000 1.129 18 Y CA 1.470 59.692 58.100 0.204 0.000 1.161 18 Y CB -0.223 38.325 38.460 0.146 0.000 0.997 18 Y HN -0.113 nan 8.280 nan 0.000 0.522 19 E N -0.630 119.672 120.200 0.170 0.000 2.106 19 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 19 E C 1.867 178.485 176.600 0.030 0.000 0.984 19 E CA 1.192 57.623 56.400 0.052 0.000 0.806 19 E CB -0.950 28.834 29.700 0.140 0.000 0.750 19 E HN 0.699 nan 8.360 nan 0.000 0.458 20 W N 1.819 123.075 121.300 -0.074 0.000 2.354 20 W HA -0.125 4.535 4.660 -0.000 0.000 0.315 20 W C 2.005 178.471 176.519 -0.089 0.000 1.206 20 W CA 1.327 58.610 57.345 -0.103 0.000 1.290 20 W CB -0.586 28.764 29.460 -0.184 0.000 1.152 20 W HN -0.041 nan 8.180 nan 0.000 0.489 21 L N 0.145 121.239 121.223 -0.215 0.000 2.083 21 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 21 L C 2.545 179.170 176.870 -0.409 0.000 1.083 21 L CA 1.301 55.871 54.840 -0.450 0.000 0.752 21 L CB -1.060 40.898 42.059 -0.168 0.000 0.899 21 L HN 0.073 nan 8.230 nan 0.000 0.433 22 L N -0.609 120.404 121.223 -0.350 0.000 2.046 22 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 22 L C 2.247 178.965 176.870 -0.254 0.000 1.077 22 L CA 1.057 55.707 54.840 -0.316 0.000 0.747 22 L CB -0.626 41.213 42.059 -0.366 0.000 0.896 22 L HN 0.249 nan 8.230 nan 0.000 0.432 23 D N 0.085 120.342 120.400 -0.237 0.000 2.182 23 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 23 D C 1.543 177.710 176.300 -0.222 0.000 0.986 23 D CA 1.064 54.955 54.000 -0.182 0.000 0.847 23 D CB -0.243 40.486 40.800 -0.119 0.000 0.942 23 D HN 0.321 nan 8.370 nan 0.000 0.467 24 N N 0.737 119.228 118.700 -0.349 0.000 2.370 24 N HA -0.041 4.699 4.740 -0.000 0.000 0.198 24 N C -0.211 175.150 175.510 -0.248 0.000 1.156 24 N CA 0.164 53.016 53.050 -0.330 0.000 0.839 24 N CB 0.545 38.715 38.487 -0.529 0.000 0.989 24 N HN -0.024 nan 8.380 nan 0.000 0.468 25 Q N -0.114 119.557 119.800 -0.215 0.000 2.478 25 Q HA -0.105 4.235 4.340 -0.000 0.000 0.286 25 Q C -0.930 174.966 176.000 -0.174 0.000 1.299 25 Q CA 0.643 56.345 55.803 -0.168 0.000 0.826 25 Q CB -1.779 26.884 28.738 -0.125 0.000 1.199 25 Q HN 0.453 nan 8.270 nan 0.000 0.451 26 L N -1.423 119.670 121.223 -0.216 0.000 2.299 26 L HA 0.681 5.021 4.340 -0.000 0.000 0.268 26 L C 0.458 177.217 176.870 -0.185 0.000 1.012 26 L CA -0.983 53.738 54.840 -0.199 0.000 0.816 26 L CB 1.623 43.541 42.059 -0.234 0.000 1.355 26 L HN -0.067 nan 8.230 nan 0.000 0.457 27 T N 1.206 115.652 114.554 -0.180 0.000 2.821 27 T HA 0.350 4.700 4.350 -0.000 0.000 0.307 27 T C -2.555 172.028 174.700 -0.194 0.000 1.034 27 T CA -1.217 60.785 62.100 -0.164 0.000 0.953 27 T CB 1.122 69.901 68.868 -0.149 0.000 0.968 27 T HN 0.160 nan 8.240 nan 0.000 0.462 28 P HA 0.341 nan 4.420 nan 0.000 0.276 28 P C -0.535 176.821 177.300 0.094 0.000 1.235 28 P CA -0.244 62.827 63.100 -0.049 0.000 0.772 28 P CB 0.491 32.212 31.700 0.035 0.000 0.871 29 H N 1.493 120.334 119.070 -0.381 0.000 2.731 29 H HA 0.670 5.226 4.556 0.000 0.000 0.368 29 H C -0.765 174.358 175.328 -0.342 0.000 1.168 29 H CA -0.643 55.144 56.048 -0.436 0.000 1.181 29 H CB 1.143 30.451 29.762 -0.756 0.000 1.743 29 H HN 0.203 nan 8.280 nan 0.000 0.547 30 L N 1.253 122.458 121.223 -0.032 0.000 2.370 30 L HA 0.537 4.877 4.340 -0.000 0.000 0.266 30 L C -1.119 175.852 176.870 0.167 0.000 1.002 30 L CA -0.712 54.183 54.840 0.091 0.000 0.818 30 L CB 2.136 44.257 42.059 0.103 0.000 1.325 30 L HN 0.405 nan 8.230 nan 0.000 0.418 31 V N 4.458 124.505 119.914 0.222 0.000 2.350 31 V HA 0.535 4.655 4.120 -0.000 0.000 0.285 31 V C -0.446 175.742 176.094 0.157 0.000 1.014 31 V CA -0.673 61.751 62.300 0.205 0.000 0.831 31 V CB 1.654 33.609 31.823 0.220 0.000 1.000 31 V HN 0.465 nan 8.190 nan 0.000 0.433 32 V N 3.368 123.358 119.914 0.125 0.000 2.547 32 V HA 0.395 4.515 4.120 -0.000 0.000 0.299 32 V C -0.248 175.884 176.094 0.064 0.000 1.040 32 V CA -0.602 61.752 62.300 0.090 0.000 0.913 32 V CB 2.240 34.112 31.823 0.082 0.000 0.992 32 V HN 0.941 nan 8.190 nan 0.000 0.449 33 D N 2.792 123.217 120.400 0.041 0.000 2.441 33 D HA 0.192 4.832 4.640 -0.000 0.000 0.221 33 D C 1.055 177.362 176.300 0.011 0.000 1.156 33 D CA -0.290 53.726 54.000 0.027 0.000 0.896 33 D CB 1.325 42.137 40.800 0.020 0.000 1.028 33 D HN 0.342 nan 8.370 nan 0.000 0.509 34 V N 1.676 121.599 119.914 0.014 0.000 2.688 34 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 34 V C 1.988 178.078 176.094 -0.006 0.000 1.084 34 V CA 1.741 64.041 62.300 0.001 0.000 1.103 34 V CB -1.257 30.570 31.823 0.006 0.000 0.688 34 V HN 0.466 nan 8.190 nan 0.000 0.480 35 T N 1.257 115.811 114.554 -0.000 0.000 2.652 35 T HA -0.015 4.335 4.350 -0.000 0.000 0.267 35 T C 0.952 175.646 174.700 -0.009 0.000 1.039 35 T CA 1.437 63.536 62.100 -0.003 0.000 1.153 35 T CB -0.515 68.355 68.868 0.003 0.000 0.863 35 T HN 0.446 nan 8.240 nan 0.000 0.428 36 L N 2.706 123.921 121.223 -0.012 0.000 2.517 36 L HA 0.093 4.433 4.340 -0.000 0.000 0.294 36 L C -1.782 175.073 176.870 -0.025 0.000 1.264 36 L CA -1.255 53.574 54.840 -0.020 0.000 0.839 36 L CB -0.483 41.557 42.059 -0.032 0.000 1.098 36 L HN 0.175 nan 8.230 nan 0.000 0.525 37 P HA 0.116 nan 4.420 nan 0.000 0.275 37 P C 0.550 177.829 177.300 -0.034 0.000 1.227 37 P CA 0.407 63.492 63.100 -0.025 0.000 0.781 37 P CB 1.500 33.189 31.700 -0.017 0.000 0.906 38 G N 1.399 110.178 108.800 -0.035 0.000 2.213 38 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 38 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 38 G C -0.017 174.852 174.900 -0.052 0.000 0.991 38 G CA -0.022 45.052 45.100 -0.042 0.000 0.629 38 G HN 0.529 nan 8.290 nan 0.000 0.517 39 V N 2.060 121.943 119.914 -0.051 0.000 2.485 39 V HA 0.380 4.500 4.120 -0.000 0.000 0.287 39 V C 0.669 176.722 176.094 -0.069 0.000 1.022 39 V CA 1.011 63.276 62.300 -0.058 0.000 1.067 39 V CB 1.476 33.272 31.823 -0.046 0.000 0.967 39 V HN 0.551 nan 8.190 nan 0.000 0.479 40 Q N 5.457 125.202 119.800 -0.091 0.000 2.413 40 Q HA 0.633 4.973 4.340 -0.000 0.000 0.258 40 Q C -1.127 174.783 176.000 -0.149 0.000 1.037 40 Q CA -0.425 55.311 55.803 -0.110 0.000 0.764 40 Q CB 1.707 30.378 28.738 -0.112 0.000 1.217 40 Q HN 0.791 nan 8.270 nan 0.000 0.490 41 V N 0.755 120.575 119.914 -0.156 0.000 3.216 41 V HA 0.637 4.757 4.120 -0.000 0.000 0.302 41 V C -2.829 173.109 176.094 -0.260 0.000 1.286 41 V CA -2.326 59.834 62.300 -0.233 0.000 1.048 41 V CB 1.641 33.361 31.823 -0.171 0.000 1.081 41 V HN 0.592 nan 8.190 nan 0.000 0.442 42 P HA 0.296 nan 4.420 nan 0.000 0.249 42 P C 0.778 178.029 177.300 -0.083 0.000 1.737 42 P CA -0.115 62.785 63.100 -0.334 0.000 1.128 42 P CB 0.204 31.459 31.700 -0.742 0.000 1.942 43 M N 1.923 121.490 119.600 -0.055 0.000 2.252 43 M HA -0.256 4.224 4.480 -0.000 0.000 0.255 43 M C 1.820 178.145 176.300 0.043 0.000 1.085 43 M CA 1.674 56.972 55.300 -0.003 0.000 1.059 43 M CB -0.570 32.019 32.600 -0.019 0.000 1.375 43 M HN 0.260 nan 8.290 nan 0.000 0.409 44 E N -1.744 118.496 120.200 0.066 0.000 2.409 44 E HA -0.210 4.140 4.350 -0.000 0.000 0.198 44 E C 1.243 177.821 176.600 -0.036 0.000 1.024 44 E CA 1.202 57.602 56.400 0.001 0.000 0.861 44 E CB -0.669 28.998 29.700 -0.056 0.000 0.788 44 E HN 0.574 nan 8.360 nan 0.000 0.521 45 Y N 1.474 121.754 120.300 -0.035 0.000 2.517 45 Y HA 0.315 4.865 4.550 -0.000 0.000 0.281 45 Y C 1.566 177.476 175.900 0.017 0.000 1.125 45 Y CA 0.148 58.253 58.100 0.008 0.000 1.283 45 Y CB -0.026 38.455 38.460 0.034 0.000 1.042 45 Y HN 0.035 nan 8.280 nan 0.000 0.547 46 A N 2.269 125.174 122.820 0.141 0.000 2.462 46 A HA 0.431 4.750 4.320 -0.000 0.000 0.243 46 A C 0.250 177.869 177.584 0.059 0.000 1.076 46 A CA -0.439 51.652 52.037 0.090 0.000 0.773 46 A CB 0.094 19.127 19.000 0.055 0.000 1.010 46 A HN 0.267 nan 8.150 nan 0.000 0.493 47 R N 1.910 122.444 120.500 0.057 0.000 2.476 47 R HA 0.414 4.754 4.340 -0.000 0.000 0.305 47 R C -1.424 174.896 176.300 0.034 0.000 0.965 47 R CA -0.588 55.536 56.100 0.039 0.000 0.867 47 R CB 0.462 30.789 30.300 0.044 0.000 1.176 47 R HN 0.645 nan 8.270 nan 0.000 0.447 48 D N 2.209 122.623 120.400 0.022 0.000 2.699 48 D HA -0.158 4.482 4.640 -0.000 0.000 0.239 48 D C 0.915 177.228 176.300 0.022 0.000 1.136 48 D CA 2.165 56.177 54.000 0.019 0.000 0.668 48 D CB -1.081 39.730 40.800 0.019 0.000 1.060 48 D HN 1.114 nan 8.370 nan 0.000 0.429 49 G N -0.647 108.166 108.800 0.022 0.000 2.162 49 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 49 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 49 G C 0.243 175.161 174.900 0.030 0.000 0.976 49 G CA 0.861 45.974 45.100 0.021 0.000 0.655 49 G HN 0.552 nan 8.290 nan 0.000 0.533 50 Q N -1.094 118.730 119.800 0.041 0.000 2.456 50 Q HA 0.797 5.137 4.340 -0.000 0.000 0.284 50 Q C -0.829 175.214 176.000 0.072 0.000 1.061 50 Q CA -0.805 55.031 55.803 0.055 0.000 0.799 50 Q CB 2.882 31.654 28.738 0.058 0.000 1.445 50 Q HN 0.435 nan 8.270 nan 0.000 0.411 51 I N 0.479 121.101 120.570 0.087 0.000 2.769 51 I HA 0.550 4.720 4.170 -0.000 0.000 0.298 51 I C -1.565 174.629 176.117 0.128 0.000 1.128 51 I CA -1.085 60.282 61.300 0.111 0.000 1.031 51 I CB 1.955 40.016 38.000 0.101 0.000 1.235 51 I HN 0.404 nan 8.210 nan 0.000 0.423 52 V N 7.420 127.417 119.914 0.138 0.000 2.398 52 V HA 0.465 4.585 4.120 -0.000 0.000 0.286 52 V C -0.284 175.841 176.094 0.053 0.000 1.026 52 V CA -0.503 61.871 62.300 0.123 0.000 0.868 52 V CB 1.362 33.279 31.823 0.157 0.000 0.982 52 V HN 0.472 nan 8.190 nan 0.000 0.443 53 L N 3.975 125.203 121.223 0.008 0.000 2.333 53 L HA 0.520 4.860 4.340 -0.000 0.000 0.280 53 L C -0.016 176.681 176.870 -0.289 0.000 1.004 53 L CA -0.552 54.266 54.840 -0.037 0.000 0.820 53 L CB 1.808 43.973 42.059 0.178 0.000 1.247 53 L HN 0.580 nan 8.230 nan 0.000 0.416 54 N N 4.501 122.941 118.700 -0.433 0.000 2.482 54 N HA 0.152 4.892 4.740 -0.000 0.000 0.242 54 N C 0.470 175.787 175.510 -0.320 0.000 1.100 54 N CA -0.332 52.414 53.050 -0.506 0.000 0.946 54 N CB 0.524 38.739 38.487 -0.453 0.000 1.227 54 N HN 0.638 nan 8.380 nan 0.000 0.508 55 I N 0.284 120.693 120.570 -0.267 0.000 3.812 55 I HA 0.390 4.560 4.170 -0.000 0.000 0.319 55 I C 0.505 176.587 176.117 -0.058 0.000 1.353 55 I CA -0.734 60.367 61.300 -0.331 0.000 1.170 55 I CB -0.334 37.468 38.000 -0.330 0.000 1.057 55 I HN 0.231 nan 8.210 nan 0.000 0.411 56 A N 2.298 125.100 122.820 -0.030 0.000 2.425 56 A HA 0.324 4.644 4.320 -0.000 0.000 0.242 56 A C -1.147 176.433 177.584 -0.007 0.000 1.077 56 A CA -0.829 51.211 52.037 0.006 0.000 0.781 56 A CB -0.162 18.829 19.000 -0.014 0.000 1.020 56 A HN 0.193 nan 8.150 nan 0.000 0.494 57 P HA -0.272 nan 4.420 nan 0.000 0.217 57 P C 1.480 178.770 177.300 -0.016 0.000 1.162 57 P CA 2.313 65.420 63.100 0.013 0.000 0.901 57 P CB -0.028 31.673 31.700 0.002 0.000 0.793 58 R N -0.643 119.840 120.500 -0.028 0.000 2.280 58 R HA 0.150 4.490 4.340 -0.000 0.000 0.207 58 R C 1.655 177.926 176.300 -0.048 0.000 1.043 58 R CA 1.320 57.401 56.100 -0.033 0.000 1.006 58 R CB -0.691 29.590 30.300 -0.031 0.000 0.885 58 R HN 0.059 nan 8.270 nan 0.000 0.467 59 A N 1.228 124.006 122.820 -0.069 0.000 2.238 59 A HA 0.248 4.568 4.320 -0.000 0.000 0.210 59 A C 0.863 178.373 177.584 -0.124 0.000 1.179 59 A CA 0.322 52.295 52.037 -0.106 0.000 0.827 59 A CB 0.232 19.154 19.000 -0.130 0.000 0.856 59 A HN 0.252 nan 8.150 nan 0.000 0.488 60 V N -4.914 114.943 119.914 -0.095 0.000 3.156 60 V HA 0.975 5.095 4.120 -0.000 0.000 0.311 60 V C -0.069 176.031 176.094 0.011 0.000 1.208 60 V CA -0.353 61.916 62.300 -0.051 0.000 1.063 60 V CB 1.261 32.979 31.823 -0.175 0.000 1.098 60 V HN 0.563 nan 8.190 nan 0.000 0.452 61 G N -0.418 108.427 108.800 0.076 0.000 2.667 61 G HA2 0.527 4.487 3.960 -0.000 0.000 0.298 61 G HA3 0.527 4.487 3.960 -0.000 0.000 0.298 61 G C -0.763 174.188 174.900 0.086 0.000 1.377 61 G CA -0.753 44.384 45.100 0.061 0.000 0.964 61 G HN 1.142 nan 8.290 nan 0.000 0.493 62 N N -0.029 118.704 118.700 0.054 0.000 2.678 62 N HA -0.165 4.575 4.740 -0.000 0.000 0.268 62 N C 0.068 175.624 175.510 0.077 0.000 1.010 62 N CA 0.474 53.554 53.050 0.050 0.000 0.784 62 N CB -0.454 38.057 38.487 0.040 0.000 0.905 62 N HN 0.559 nan 8.380 nan 0.000 0.552 63 L N 0.503 121.763 121.223 0.063 0.000 2.360 63 L HA 0.125 4.465 4.340 -0.000 0.000 0.276 63 L C 0.470 177.349 176.870 0.015 0.000 1.121 63 L CA 0.250 55.129 54.840 0.064 0.000 0.845 63 L CB 0.462 42.491 42.059 -0.051 0.000 1.143 63 L HN 0.195 nan 8.230 nan 0.000 0.452 64 E N 5.636 125.859 120.200 0.039 0.000 2.199 64 E HA 0.309 4.659 4.350 -0.000 0.000 0.265 64 E C -0.842 175.737 176.600 -0.036 0.000 0.882 64 E CA -0.472 55.923 56.400 -0.009 0.000 0.759 64 E CB 2.026 31.727 29.700 0.002 0.000 1.148 64 E HN 0.597 nan 8.360 nan 0.000 0.412 65 L N 3.207 124.376 121.223 -0.090 0.000 2.843 65 L HA 0.393 4.733 4.340 -0.000 0.000 0.234 65 L C 0.259 177.069 176.870 -0.099 0.000 1.264 65 L CA -0.380 54.393 54.840 -0.112 0.000 1.052 65 L CB 0.382 42.329 42.059 -0.187 0.000 1.372 65 L HN 0.518 nan 8.230 nan 0.000 0.466 66 A N 0.017 122.793 122.820 -0.073 0.000 2.310 66 A HA 0.206 4.526 4.320 -0.000 0.000 0.260 66 A C 0.939 178.468 177.584 -0.092 0.000 1.112 66 A CA -0.186 51.804 52.037 -0.077 0.000 0.804 66 A CB 0.379 19.349 19.000 -0.048 0.000 1.081 66 A HN 0.497 nan 8.150 nan 0.000 0.499 67 N N 0.107 118.753 118.700 -0.091 0.000 2.300 67 N HA -0.096 4.644 4.740 -0.000 0.000 0.179 67 N C 1.256 176.766 175.510 -0.002 0.000 1.016 67 N CA 1.497 54.505 53.050 -0.071 0.000 0.876 67 N CB -0.069 38.383 38.487 -0.057 0.000 0.979 67 N HN 0.805 nan 8.380 nan 0.000 0.432 68 D N 0.064 120.461 120.400 -0.004 0.000 2.216 68 D HA -0.074 4.566 4.640 -0.000 0.000 0.208 68 D C 0.123 176.409 176.300 -0.024 0.000 0.960 68 D CA 0.710 54.715 54.000 0.008 0.000 0.861 68 D CB 0.153 40.958 40.800 0.009 0.000 0.985 68 D HN 0.532 nan 8.370 nan 0.000 0.493 69 E N -0.434 119.744 120.200 -0.037 0.000 2.375 69 E HA 0.446 4.796 4.350 -0.000 0.000 0.280 69 E C -1.483 175.095 176.600 -0.037 0.000 0.972 69 E CA -1.048 55.323 56.400 -0.048 0.000 0.782 69 E CB 1.898 31.568 29.700 -0.050 0.000 1.229 69 E HN -0.162 nan 8.360 nan 0.000 0.439 70 V N 2.294 122.194 119.914 -0.023 0.000 2.461 70 V HA 0.436 4.556 4.120 -0.000 0.000 0.275 70 V C 0.021 176.128 176.094 0.021 0.000 1.047 70 V CA -0.350 61.967 62.300 0.027 0.000 0.955 70 V CB 0.440 32.316 31.823 0.089 0.000 0.988 70 V HN 0.580 nan 8.190 nan 0.000 0.471 71 R N 4.937 125.466 120.500 0.047 0.000 2.621 71 R HA 0.841 5.181 4.340 -0.000 0.000 0.292 71 R C -1.229 175.138 176.300 0.111 0.000 0.969 71 R CA -0.514 55.566 56.100 -0.033 0.000 0.887 71 R CB 2.378 32.651 30.300 -0.044 0.000 1.180 71 R HN 0.742 nan 8.270 nan 0.000 0.450 72 F N -1.553 118.384 119.950 -0.022 0.000 2.769 72 F HA 0.406 4.933 4.527 0.000 0.000 0.313 72 F C -1.591 174.210 175.800 0.002 0.000 1.146 72 F CA -1.349 56.640 58.000 -0.020 0.000 0.934 72 F CB 0.872 39.853 39.000 -0.032 0.000 1.283 72 F HN 0.201 nan 8.300 nan 0.000 0.443 73 N N 1.042 119.874 118.700 0.221 0.000 2.458 73 N HA 0.860 5.600 4.740 -0.000 0.000 0.271 73 N C -1.002 174.663 175.510 0.259 0.000 1.210 73 N CA 0.170 53.303 53.050 0.138 0.000 0.978 73 N CB 1.756 40.292 38.487 0.082 0.000 1.206 73 N HN 1.197 nan 8.380 nan 0.000 0.536 74 A N 0.254 123.146 122.820 0.121 0.000 2.606 74 A HA 0.242 4.562 4.320 -0.000 0.000 0.303 74 A C -1.138 176.343 177.584 -0.172 0.000 0.981 74 A CA -0.900 51.119 52.037 -0.031 0.000 0.742 74 A CB 0.615 19.608 19.000 -0.011 0.000 1.229 74 A HN 0.721 nan 8.150 nan 0.000 0.401 75 R N 0.718 121.057 120.500 -0.268 0.000 2.312 75 R HA 0.779 5.119 4.340 -0.000 0.000 0.311 75 R C -1.598 174.432 176.300 -0.449 0.000 1.004 75 R CA -0.262 55.718 56.100 -0.200 0.000 0.902 75 R CB 0.651 30.900 30.300 -0.085 0.000 1.073 75 R HN 0.393 nan 8.270 nan 0.000 0.457 76 F N 1.037 120.928 119.950 -0.097 0.000 2.482 76 F HA 0.426 4.953 4.527 -0.000 0.000 0.331 76 F C 1.169 176.968 175.800 -0.001 0.000 1.115 76 F CA -0.387 57.499 58.000 -0.189 0.000 0.955 76 F CB 2.257 40.959 39.000 -0.498 0.000 1.136 76 F HN 0.924 nan 8.300 nan 0.000 0.452 77 G N 1.662 110.614 108.800 0.253 0.000 2.283 77 G HA2 0.033 3.993 3.960 -0.000 0.000 0.280 77 G HA3 0.033 3.993 3.960 -0.000 0.000 0.280 77 G C 1.142 176.120 174.900 0.131 0.000 1.029 77 G CA 0.624 45.870 45.100 0.243 0.000 0.840 77 G HN 1.880 nan 8.290 nan 0.000 0.505 78 G N -2.229 106.615 108.800 0.073 0.000 2.205 78 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.261 78 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.261 78 G C 0.258 175.183 174.900 0.042 0.000 0.980 78 G CA 0.678 45.802 45.100 0.039 0.000 0.632 78 G HN 1.315 nan 8.290 nan 0.000 0.533 79 I N 1.967 122.582 120.570 0.075 0.000 2.336 79 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 79 I C -2.218 173.952 176.117 0.087 0.000 0.991 79 I CA -3.058 58.288 61.300 0.077 0.000 1.227 79 I CB 1.792 39.848 38.000 0.093 0.000 1.366 79 I HN -0.217 nan 8.210 nan 0.000 0.466 80 P HA 0.232 nan 4.420 nan 0.000 0.268 80 P C -0.565 176.787 177.300 0.087 0.000 1.282 80 P CA 0.003 63.136 63.100 0.057 0.000 0.880 80 P CB 0.341 32.059 31.700 0.030 0.000 0.971 81 R N 1.903 122.499 120.500 0.160 0.000 2.867 81 R HA 0.600 4.940 4.340 -0.000 0.000 0.227 81 R C -0.019 176.330 176.300 0.083 0.000 1.372 81 R CA -0.770 55.404 56.100 0.123 0.000 1.083 81 R CB 0.836 31.214 30.300 0.131 0.000 1.596 81 R HN 0.324 nan 8.270 nan 0.000 0.522 82 Q N 0.898 120.697 119.800 -0.002 0.000 2.309 82 Q HA 0.403 4.743 4.340 -0.000 0.000 0.270 82 Q C -1.558 174.334 176.000 -0.180 0.000 1.023 82 Q CA -0.580 55.177 55.803 -0.077 0.000 0.758 82 Q CB 1.855 30.549 28.738 -0.074 0.000 1.247 82 Q HN 0.320 nan 8.270 nan 0.000 0.455 83 V N 2.456 122.156 119.914 -0.357 0.000 2.716 83 V HA 0.680 4.800 4.120 -0.000 0.000 0.304 83 V C -0.350 175.443 176.094 -0.502 0.000 1.053 83 V CA -0.431 61.563 62.300 -0.510 0.000 0.984 83 V CB 1.746 33.039 31.823 -0.883 0.000 1.021 83 V HN 0.798 nan 8.190 nan 0.000 0.467 84 S N 2.579 118.081 115.700 -0.330 0.000 2.652 84 S HA 0.549 5.019 4.470 -0.000 0.000 0.273 84 S C -1.469 173.047 174.600 -0.139 0.000 1.172 84 S CA -0.474 57.596 58.200 -0.215 0.000 1.009 84 S CB 1.326 64.434 63.200 -0.153 0.000 1.094 84 S HN 0.477 nan 8.310 nan 0.000 0.471 85 V N 6.179 126.038 119.914 -0.092 0.000 2.350 85 V HA 0.474 4.594 4.120 -0.000 0.000 0.285 85 V C -2.449 173.606 176.094 -0.064 0.000 1.014 85 V CA -2.102 60.165 62.300 -0.054 0.000 0.831 85 V CB 1.410 33.235 31.823 0.003 0.000 1.000 85 V HN 0.698 nan 8.190 nan 0.000 0.433 86 P HA 0.003 nan 4.420 nan 0.000 0.258 86 P C 1.073 178.277 177.300 -0.159 0.000 1.187 86 P CA 0.064 63.102 63.100 -0.103 0.000 0.767 86 P CB 0.475 32.116 31.700 -0.099 0.000 0.770 87 L N 4.250 125.372 121.223 -0.168 0.000 2.171 87 L HA -0.292 4.048 4.340 -0.000 0.000 0.216 87 L C 1.953 178.520 176.870 -0.505 0.000 1.084 87 L CA 2.466 57.161 54.840 -0.242 0.000 0.771 87 L CB -1.580 40.386 42.059 -0.156 0.000 0.890 87 L HN 0.366 nan 8.230 nan 0.000 0.437 88 A N -1.173 121.241 122.820 -0.677 0.000 2.121 88 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 88 A C 1.881 179.214 177.584 -0.417 0.000 1.154 88 A CA 1.259 52.734 52.037 -0.937 0.000 0.679 88 A CB -0.472 18.158 19.000 -0.616 0.000 0.795 88 A HN 0.453 nan 8.150 nan 0.000 0.458 89 A N -0.494 122.181 122.820 -0.242 0.000 2.610 89 A HA 0.521 4.841 4.320 -0.000 0.000 0.286 89 A C 0.060 177.619 177.584 -0.041 0.000 1.306 89 A CA -0.138 51.835 52.037 -0.106 0.000 0.942 89 A CB -0.059 18.899 19.000 -0.069 0.000 1.112 89 A HN 0.156 nan 8.150 nan 0.000 0.527 90 V N 1.894 121.779 119.914 -0.047 0.000 2.320 90 V HA 0.079 4.199 4.120 -0.000 0.000 0.265 90 V C 1.180 177.390 176.094 0.193 0.000 1.048 90 V CA -0.362 61.980 62.300 0.071 0.000 0.865 90 V CB 0.834 32.685 31.823 0.046 0.000 1.043 90 V HN 0.462 nan 8.190 nan 0.000 0.474 91 L N 3.914 125.246 121.223 0.181 0.000 2.131 91 L HA 0.175 4.515 4.340 -0.000 0.000 0.210 91 L C 1.009 178.018 176.870 0.231 0.000 1.092 91 L CA 1.798 56.750 54.840 0.186 0.000 0.759 91 L CB -0.929 41.202 42.059 0.120 0.000 0.903 91 L HN 0.852 nan 8.230 nan 0.000 0.435 92 A N -1.607 121.364 122.820 0.252 0.000 2.549 92 A HA 0.457 4.777 4.320 -0.000 0.000 0.297 92 A C -1.361 176.258 177.584 0.058 0.000 0.983 92 A CA -0.554 51.476 52.037 -0.011 0.000 0.654 92 A CB 0.459 19.413 19.000 -0.077 0.000 1.319 92 A HN -0.059 nan 8.150 nan 0.000 0.428 93 I N 1.119 121.574 120.570 -0.192 0.000 2.530 93 I HA 0.874 5.044 4.170 -0.000 0.000 0.297 93 I C -1.176 174.960 176.117 0.032 0.000 1.011 93 I CA -0.877 60.419 61.300 -0.006 0.000 1.107 93 I CB 1.831 39.864 38.000 0.056 0.000 1.285 93 I HN 1.077 nan 8.210 nan 0.000 0.436 94 Y N 5.052 125.361 120.300 0.015 0.000 2.677 94 Y HA 0.759 5.309 4.550 -0.000 0.000 0.334 94 Y C -1.366 174.537 175.900 0.005 0.000 1.196 94 Y CA -1.257 56.848 58.100 0.009 0.000 1.059 94 Y CB 0.668 39.115 38.460 -0.022 0.000 1.315 94 Y HN 0.578 nan 8.280 nan 0.000 0.455 95 A N 3.445 126.317 122.820 0.087 0.000 2.320 95 A HA 0.444 4.764 4.320 -0.000 0.000 0.287 95 A C 1.128 178.701 177.584 -0.018 0.000 1.181 95 A CA -0.662 51.337 52.037 -0.064 0.000 0.831 95 A CB 0.795 19.774 19.000 -0.035 0.000 1.102 95 A HN 0.855 nan 8.150 nan 0.000 0.513 96 R N 1.587 121.910 120.500 -0.295 0.000 2.080 96 R HA -0.146 4.194 4.340 -0.000 0.000 0.236 96 R C 1.619 177.880 176.300 -0.064 0.000 1.137 96 R CA 2.141 58.096 56.100 -0.242 0.000 0.943 96 R CB -0.177 29.782 30.300 -0.569 0.000 0.846 96 R HN 0.930 nan 8.270 nan 0.000 0.431 97 E N 0.523 120.670 120.200 -0.089 0.000 2.409 97 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 97 E C 0.352 176.941 176.600 -0.019 0.000 1.024 97 E CA 1.374 57.745 56.400 -0.048 0.000 0.861 97 E CB -0.279 29.384 29.700 -0.062 0.000 0.788 97 E HN 0.582 nan 8.360 nan 0.000 0.521 98 N N -1.870 116.831 118.700 0.002 0.000 2.036 98 N HA 0.116 4.856 4.740 -0.000 0.000 0.224 98 N C 0.987 176.527 175.510 0.050 0.000 1.381 98 N CA 0.328 53.389 53.050 0.019 0.000 0.746 98 N CB 0.268 38.758 38.487 0.006 0.000 1.213 98 N HN 0.121 nan 8.380 nan 0.000 0.524 99 G N -0.297 108.563 108.800 0.100 0.000 2.189 99 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.267 99 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.267 99 G C 0.455 175.442 174.900 0.146 0.000 0.975 99 G CA 0.345 45.512 45.100 0.111 0.000 0.644 99 G HN 1.036 nan 8.290 nan 0.000 0.537 100 A N -0.110 122.807 122.820 0.161 0.000 2.524 100 A HA 0.732 5.052 4.320 -0.000 0.000 0.250 100 A C 1.259 179.033 177.584 0.318 0.000 1.078 100 A CA 1.669 53.855 52.037 0.249 0.000 0.761 100 A CB 0.330 19.486 19.000 0.260 0.000 1.012 100 A HN 2.283 nan 8.150 nan 0.000 0.500 101 G N -0.141 108.836 108.800 0.296 0.000 2.564 101 G HA2 0.529 4.489 3.960 -0.000 0.000 0.139 101 G HA3 0.529 4.489 3.960 -0.000 0.000 0.139 101 G C -0.369 174.345 174.900 -0.310 0.000 1.147 101 G CA 0.513 45.675 45.100 0.103 0.000 1.031 101 G HN 1.736 nan 8.290 nan 0.000 0.482 102 T N -0.369 113.862 114.554 -0.539 0.000 2.893 102 T HA 0.486 4.836 4.350 -0.000 0.000 0.337 102 T C -1.266 173.095 174.700 -0.566 0.000 1.587 102 T CA -0.422 61.317 62.100 -0.603 0.000 1.066 102 T CB 1.361 69.653 68.868 -0.960 0.000 1.414 102 T HN 0.497 nan 8.240 nan 0.000 0.488 103 M N 4.530 123.929 119.600 -0.335 0.000 2.589 103 M HA 0.343 4.823 4.480 -0.000 0.000 0.340 103 M C -0.572 175.659 176.300 -0.115 0.000 1.308 103 M CA -0.413 54.768 55.300 -0.198 0.000 1.332 103 M CB -0.961 31.585 32.600 -0.089 0.000 1.219 103 M HN 0.565 nan 8.290 nan 0.000 0.467 104 F N 2.022 121.960 119.950 -0.020 0.000 2.613 104 F HA -0.130 4.397 4.527 -0.000 0.000 0.373 104 F C 1.405 177.227 175.800 0.036 0.000 1.085 104 F CA 1.070 59.079 58.000 0.014 0.000 1.309 104 F CB 0.082 39.110 39.000 0.047 0.000 0.986 104 F HN 0.416 nan 8.300 nan 0.000 0.592 105 E N 2.787 123.148 120.200 0.269 0.000 2.243 105 E HA 0.391 4.741 4.350 -0.000 0.000 0.260 105 E C -2.246 174.449 176.600 0.159 0.000 0.985 105 E CA -2.055 54.443 56.400 0.163 0.000 0.858 105 E CB 0.432 30.199 29.700 0.112 0.000 1.210 105 E HN 0.212 nan 8.360 nan 0.000 0.411 106 P HA 0.032 nan 4.420 nan 0.000 0.266 106 P C -0.627 176.717 177.300 0.074 0.000 1.195 106 P CA 0.508 63.673 63.100 0.109 0.000 0.768 106 P CB 0.557 32.302 31.700 0.075 0.000 0.838 107 E N 1.239 121.477 120.200 0.064 0.000 2.248 107 E HA 0.329 4.679 4.350 -0.000 0.000 0.267 107 E C 0.654 177.202 176.600 -0.086 0.000 0.877 107 E CA -0.755 55.592 56.400 -0.089 0.000 0.759 107 E CB 2.168 31.644 29.700 -0.373 0.000 1.182 107 E HN 0.305 nan 8.360 nan 0.000 0.418 108 A N 2.715 125.476 122.820 -0.098 0.000 1.873 108 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 108 A C 2.059 179.602 177.584 -0.067 0.000 1.193 108 A CA 2.472 54.472 52.037 -0.061 0.000 0.629 108 A CB -0.649 18.316 19.000 -0.059 0.000 0.826 108 A HN 0.677 nan 8.150 nan 0.000 0.447 109 A N -1.463 121.261 122.820 -0.159 0.000 1.940 109 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 109 A C 2.043 179.644 177.584 0.028 0.000 1.176 109 A CA 1.548 53.510 52.037 -0.126 0.000 0.631 109 A CB -0.867 17.987 19.000 -0.245 0.000 0.814 109 A HN 0.730 nan 8.150 nan 0.000 0.446 110 Y N -0.363 119.940 120.300 0.004 0.000 2.546 110 Y HA 0.149 4.699 4.550 -0.000 0.000 0.287 110 Y C 0.041 175.945 175.900 0.007 0.000 1.158 110 Y CA -0.313 57.789 58.100 0.003 0.000 1.307 110 Y CB -0.112 38.349 38.460 0.002 0.000 1.036 110 Y HN 0.428 nan 8.280 nan 0.000 0.532 111 D N 0.000 120.479 120.400 0.132 0.000 6.856 111 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 111 D CA 0.000 54.047 54.000 0.079 0.000 0.868 111 D CB 0.000 40.843 40.800 0.071 0.000 0.688 111 D HN 0.000 nan 8.370 nan 0.000 0.683