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 1kb5_1_A DATA FIRST_RESID 1 DATA SEQUENCE QQVRQSPQSL TVWEGETAIL NcSYEDSTFN YFPWYQQFPG EGPALLISIR DATA SEQUENCE SVSDKKEDGX RFTIFFNKRE KKLSLHITDS QPGDSATYFc AARYQGGXXX DATA SEQUENCE RXALIFGTGT TVSVSPGSAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.062 176.000 0.104 0.000 1.003 1 Q CA 0.000 55.847 55.803 0.073 0.000 1.022 1 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 2 Q N 0.883 120.765 119.800 0.137 0.000 2.123 2 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 2 Q C 0.528 176.673 176.000 0.242 0.000 0.966 2 Q CA 1.498 57.438 55.803 0.229 0.000 0.845 2 Q CB 0.614 29.537 28.738 0.309 0.000 0.907 2 Q HN 0.462 nan 8.270 nan 0.000 0.439 3 V N -0.336 119.649 119.914 0.119 0.000 2.531 3 V HA 0.737 4.857 4.120 -0.000 0.000 0.301 3 V C -1.077 175.039 176.094 0.036 0.000 1.034 3 V CA -1.061 61.270 62.300 0.051 0.000 0.865 3 V CB 1.790 33.541 31.823 -0.119 0.000 0.995 3 V HN 0.176 nan 8.190 nan 0.000 0.424 4 R N 4.034 124.560 120.500 0.042 0.000 2.686 4 R HA 0.737 5.077 4.340 -0.000 0.000 0.286 4 R C -1.195 175.122 176.300 0.027 0.000 0.969 4 R CA -0.662 55.460 56.100 0.036 0.000 0.898 4 R CB 2.386 32.711 30.300 0.042 0.000 1.183 4 R HN 0.979 nan 8.270 nan 0.000 0.456 5 Q N 0.619 120.444 119.800 0.040 0.000 2.423 5 Q HA 0.682 5.021 4.340 -0.000 0.000 0.278 5 Q C -1.318 174.730 176.000 0.080 0.000 1.097 5 Q CA -0.941 54.900 55.803 0.063 0.000 0.809 5 Q CB 2.615 31.386 28.738 0.054 0.000 1.391 5 Q HN 0.497 nan 8.270 nan 0.000 0.428 6 S N 1.488 117.248 115.700 0.099 0.000 2.546 6 S HA 0.657 5.127 4.470 -0.000 0.000 0.274 6 S C -2.613 172.049 174.600 0.103 0.000 1.121 6 S CA -1.225 57.026 58.200 0.085 0.000 0.887 6 S CB 1.855 65.091 63.200 0.059 0.000 1.094 6 S HN 0.624 nan 8.310 nan 0.000 0.474 7 P HA 0.283 nan 4.420 nan 0.000 0.302 7 P C -0.207 177.127 177.300 0.057 0.000 1.301 7 P CA -0.020 63.112 63.100 0.054 0.000 0.745 7 P CB 0.494 32.215 31.700 0.035 0.000 1.331 8 Q N -1.995 117.828 119.800 0.039 0.000 2.140 8 Q HA 0.266 4.606 4.340 -0.000 0.000 0.227 8 Q C -0.454 175.557 176.000 0.019 0.000 0.798 8 Q CA 0.332 56.155 55.803 0.034 0.000 0.987 8 Q CB 0.830 29.588 28.738 0.033 0.000 1.161 8 Q HN 0.300 nan 8.270 nan 0.000 0.480 9 S N 1.301 117.010 115.700 0.015 0.000 2.545 9 S HA 0.328 4.798 4.470 -0.000 0.000 0.259 9 S C -1.469 173.130 174.600 -0.002 0.000 1.092 9 S CA -0.695 57.507 58.200 0.003 0.000 1.054 9 S CB 0.636 63.834 63.200 -0.004 0.000 1.146 9 S HN 0.250 nan 8.310 nan 0.000 0.447 10 L N 1.171 122.392 121.223 -0.002 0.000 2.356 10 L HA 0.901 5.241 4.340 -0.000 0.000 0.277 10 L C -0.383 176.469 176.870 -0.030 0.000 0.996 10 L CA -0.143 54.688 54.840 -0.015 0.000 0.822 10 L CB 1.353 43.405 42.059 -0.012 0.000 1.256 10 L HN 0.329 nan 8.230 nan 0.000 0.413 11 T N 3.660 118.181 114.554 -0.055 0.000 2.758 11 T HA 0.715 5.065 4.350 -0.000 0.000 0.285 11 T C -0.804 173.821 174.700 -0.125 0.000 0.981 11 T CA -0.340 61.703 62.100 -0.095 0.000 0.965 11 T CB 1.411 70.208 68.868 -0.118 0.000 0.927 11 T HN 0.659 nan 8.240 nan 0.000 0.448 12 V N 4.320 124.158 119.914 -0.126 0.000 2.888 12 V HA 0.517 4.637 4.120 -0.000 0.000 0.309 12 V C -1.345 174.695 176.094 -0.091 0.000 1.114 12 V CA -1.247 60.993 62.300 -0.101 0.000 0.940 12 V CB 1.845 33.650 31.823 -0.030 0.000 1.021 12 V HN 0.987 nan 8.190 nan 0.000 0.426 13 W N 3.261 124.558 121.300 -0.005 0.000 2.170 13 W HA 0.238 4.898 4.660 -0.000 0.000 0.342 13 W C 0.923 177.436 176.519 -0.009 0.000 1.294 13 W CA 0.232 57.574 57.345 -0.005 0.000 1.246 13 W CB 0.437 29.892 29.460 -0.009 0.000 1.156 13 W HN 0.645 nan 8.180 nan 0.000 0.572 14 E N 1.857 122.262 120.200 0.342 0.000 2.384 14 E HA 0.261 4.611 4.350 -0.000 0.000 0.266 14 E C 0.981 177.652 176.600 0.119 0.000 1.012 14 E CA 1.129 57.631 56.400 0.171 0.000 0.901 14 E CB 0.642 30.430 29.700 0.146 0.000 0.967 14 E HN 0.769 nan 8.360 nan 0.000 0.435 15 G N 3.933 112.766 108.800 0.055 0.000 2.352 15 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.204 15 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.204 15 G C 0.170 175.067 174.900 -0.005 0.000 1.004 15 G CA -0.082 45.025 45.100 0.013 0.000 0.648 15 G HN 0.565 nan 8.290 nan 0.000 0.491 16 E N 1.426 121.642 120.200 0.027 0.000 2.409 16 E HA 0.490 4.840 4.350 -0.000 0.000 0.257 16 E C 0.196 176.767 176.600 -0.048 0.000 1.150 16 E CA 0.416 56.822 56.400 0.009 0.000 0.942 16 E CB 0.662 30.403 29.700 0.068 0.000 0.979 16 E HN 0.275 nan 8.360 nan 0.000 0.447 17 T N 0.648 115.160 114.554 -0.070 0.000 2.902 17 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 17 T C -0.374 174.274 174.700 -0.087 0.000 1.009 17 T CA -0.655 61.365 62.100 -0.134 0.000 1.051 17 T CB 1.448 70.206 68.868 -0.183 0.000 0.999 17 T HN 0.452 nan 8.240 nan 0.000 0.474 18 A N 2.522 125.280 122.820 -0.103 0.000 2.342 18 A HA 0.814 5.134 4.320 -0.000 0.000 0.323 18 A C -0.772 176.788 177.584 -0.039 0.000 1.125 18 A CA -0.824 51.171 52.037 -0.070 0.000 0.785 18 A CB 0.401 19.341 19.000 -0.100 0.000 1.221 18 A HN 0.806 nan 8.150 nan 0.000 0.463 19 I N 2.121 122.686 120.570 -0.009 0.000 2.410 19 I HA 0.400 4.570 4.170 -0.000 0.000 0.286 19 I C -1.160 174.967 176.117 0.015 0.000 1.009 19 I CA -0.364 60.954 61.300 0.030 0.000 1.111 19 I CB 1.525 39.570 38.000 0.074 0.000 1.262 19 I HN 0.347 nan 8.210 nan 0.000 0.443 20 L N 6.378 127.593 121.223 -0.012 0.000 2.296 20 L HA 0.475 4.815 4.340 -0.000 0.000 0.286 20 L C -0.191 176.830 176.870 0.251 0.000 1.023 20 L CA -0.040 54.850 54.840 0.084 0.000 0.812 20 L CB 0.991 43.060 42.059 0.016 0.000 1.223 20 L HN 0.540 nan 8.230 nan 0.000 0.421 21 N N 1.549 120.413 118.700 0.272 0.000 2.477 21 N HA 0.814 5.554 4.740 -0.000 0.000 0.284 21 N C -1.122 174.562 175.510 0.289 0.000 1.182 21 N CA -0.554 52.657 53.050 0.267 0.000 0.949 21 N CB 1.920 40.489 38.487 0.138 0.000 1.204 21 N HN 0.621 nan 8.380 nan 0.000 0.526 22 c N 0.457 119.184 118.600 0.212 0.000 3.283 22 c HA 0.774 5.344 4.570 -0.000 0.000 0.359 22 c C -1.668 172.459 174.090 0.062 0.000 1.160 22 c CA -0.429 55.959 56.329 0.099 0.000 1.232 22 c CB 0.152 42.649 42.510 -0.021 0.000 1.571 22 c HN 0.909 nan 8.230 nan 0.000 0.522 23 S N 2.665 118.389 115.700 0.040 0.000 2.556 23 S HA 0.863 5.333 4.470 -0.000 0.000 0.271 23 S C -1.314 173.350 174.600 0.107 0.000 1.135 23 S CA -0.603 57.602 58.200 0.009 0.000 0.858 23 S CB 1.426 64.579 63.200 -0.079 0.000 1.114 23 S HN 1.874 nan 8.310 nan 0.000 0.468 24 Y N -0.715 119.602 120.300 0.028 0.000 2.536 24 Y HA 0.847 5.397 4.550 -0.000 0.000 0.347 24 Y C 0.721 176.724 175.900 0.172 0.000 1.000 24 Y CA -1.122 57.065 58.100 0.144 0.000 1.051 24 Y CB 1.347 39.960 38.460 0.255 0.000 1.259 24 Y HN 0.653 nan 8.280 nan 0.000 0.468 25 E N 0.125 120.499 120.200 0.290 0.000 2.307 25 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 25 E C -0.368 176.363 176.600 0.218 0.000 0.975 25 E CA 0.392 56.883 56.400 0.151 0.000 0.878 25 E CB 0.315 30.084 29.700 0.115 0.000 0.845 25 E HN 0.664 nan 8.360 nan 0.000 0.488 26 D N 0.067 120.681 120.400 0.357 0.000 2.453 26 D HA -0.022 4.618 4.640 -0.000 0.000 0.223 26 D C 1.053 177.574 176.300 0.368 0.000 1.183 26 D CA 0.165 54.285 54.000 0.200 0.000 0.933 26 D CB 0.649 41.397 40.800 -0.085 0.000 1.038 26 D HN 0.101 nan 8.370 nan 0.000 0.513 27 S N 2.615 118.504 115.700 0.315 0.000 2.414 27 S HA -0.248 4.222 4.470 -0.000 0.000 0.241 27 S C 1.070 175.914 174.600 0.407 0.000 1.079 27 S CA 1.734 60.156 58.200 0.370 0.000 1.087 27 S CB -0.273 63.043 63.200 0.193 0.000 0.927 27 S HN 0.421 nan 8.310 nan 0.000 0.456 28 T N 0.839 115.546 114.554 0.256 0.000 3.256 28 T HA 0.459 4.809 4.350 -0.000 0.000 0.249 28 T C -0.518 174.310 174.700 0.213 0.000 0.975 28 T CA -0.583 61.655 62.100 0.230 0.000 1.011 28 T CB -0.578 68.393 68.868 0.171 0.000 1.127 28 T HN 0.200 nan 8.240 nan 0.000 0.543 29 F N 3.603 123.631 119.950 0.130 0.000 2.412 29 F HA 0.320 4.847 4.527 -0.000 0.000 0.348 29 F C 1.521 177.215 175.800 -0.177 0.000 1.102 29 F CA -1.187 56.724 58.000 -0.149 0.000 1.196 29 F CB 0.812 39.563 39.000 -0.416 0.000 1.144 29 F HN 0.355 nan 8.300 nan 0.000 0.541 30 N N 1.620 120.275 118.700 -0.075 0.000 2.317 30 N HA -0.005 4.735 4.740 -0.000 0.000 0.199 30 N C -0.617 174.757 175.510 -0.227 0.000 1.145 30 N CA -0.176 52.856 53.050 -0.030 0.000 0.882 30 N CB 0.293 38.824 38.487 0.074 0.000 1.113 30 N HN 0.450 nan 8.380 nan 0.000 0.486 31 Y N 0.896 120.793 120.300 -0.672 0.000 2.341 31 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 31 Y C -1.720 173.577 175.900 -1.004 0.000 0.965 31 Y CA -1.609 56.140 58.100 -0.584 0.000 1.108 31 Y CB 0.911 39.193 38.460 -0.298 0.000 1.180 31 Y HN -0.090 nan 8.280 nan 0.000 0.458 32 F N 8.275 127.878 119.950 -0.578 0.000 2.371 32 F HA 0.430 4.957 4.527 -0.000 0.000 0.343 32 F C -2.482 173.010 175.800 -0.513 0.000 1.150 32 F CA -2.472 55.187 58.000 -0.568 0.000 1.220 32 F CB 0.778 39.596 39.000 -0.304 0.000 1.475 32 F HN 0.348 nan 8.300 nan 0.000 0.521 33 P HA 0.139 nan 4.420 nan 0.000 0.285 33 P C -0.869 176.494 177.300 0.103 0.000 1.259 33 P CA -0.302 62.645 63.100 -0.254 0.000 0.794 33 P CB 0.918 32.446 31.700 -0.287 0.000 0.940 34 W N 2.572 123.922 121.300 0.084 0.000 2.509 34 W HA 0.505 5.165 4.660 -0.000 0.000 0.351 34 W C -0.367 176.329 176.519 0.294 0.000 1.107 34 W CA 0.341 57.810 57.345 0.207 0.000 1.264 34 W CB 0.865 30.405 29.460 0.133 0.000 1.312 34 W HN 0.301 nan 8.180 nan 0.000 0.608 35 Y N 0.403 120.952 120.300 0.415 0.000 2.553 35 Y HA 0.345 4.895 4.550 -0.000 0.000 0.347 35 Y C -0.335 175.637 175.900 0.120 0.000 1.019 35 Y CA -1.564 56.694 58.100 0.263 0.000 1.032 35 Y CB 2.220 40.864 38.460 0.307 0.000 1.284 35 Y HN 0.270 nan 8.280 nan 0.000 0.466 36 Q N 1.872 121.716 119.800 0.073 0.000 2.337 36 Q HA 0.465 4.805 4.340 -0.000 0.000 0.266 36 Q C -1.574 174.267 176.000 -0.265 0.000 1.023 36 Q CA -0.844 54.752 55.803 -0.346 0.000 0.829 36 Q CB 2.096 30.625 28.738 -0.348 0.000 1.306 36 Q HN 0.734 nan 8.270 nan 0.000 0.449 37 Q N 3.594 123.068 119.800 -0.544 0.000 2.295 37 Q HA 0.318 4.658 4.340 -0.000 0.000 0.259 37 Q C -1.689 174.026 176.000 -0.475 0.000 0.966 37 Q CA -0.393 55.225 55.803 -0.308 0.000 0.763 37 Q CB 0.961 29.684 28.738 -0.025 0.000 1.283 37 Q HN 0.529 nan 8.270 nan 0.000 0.445 38 F N 4.330 124.239 119.950 -0.070 0.000 2.396 38 F HA 0.381 4.908 4.527 -0.000 0.000 0.343 38 F C -1.626 174.157 175.800 -0.029 0.000 1.104 38 F CA -2.003 55.964 58.000 -0.056 0.000 1.161 38 F CB 0.527 39.504 39.000 -0.039 0.000 1.146 38 F HN 0.434 nan 8.300 nan 0.000 0.522 39 P HA -0.086 nan 4.420 nan 0.000 0.263 39 P C 0.777 178.124 177.300 0.078 0.000 1.145 39 P CA 1.476 64.621 63.100 0.075 0.000 0.755 39 P CB 0.101 31.849 31.700 0.080 0.000 0.746 40 G N 2.028 110.858 108.800 0.049 0.000 2.196 40 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.268 40 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.268 40 G C -0.158 174.769 174.900 0.046 0.000 0.975 40 G CA 0.462 45.586 45.100 0.040 0.000 0.648 40 G HN 0.636 nan 8.290 nan 0.000 0.538 41 E N -0.491 119.748 120.200 0.065 0.000 2.299 41 E HA 0.596 4.946 4.350 -0.000 0.000 0.265 41 E C 0.614 177.250 176.600 0.060 0.000 0.911 41 E CA -0.836 55.605 56.400 0.068 0.000 0.789 41 E CB 1.123 30.883 29.700 0.100 0.000 1.246 41 E HN 0.455 nan 8.360 nan 0.000 0.427 42 G N 1.775 110.608 108.800 0.054 0.000 2.432 42 G HA2 0.206 4.166 3.960 -0.000 0.000 0.239 42 G HA3 0.206 4.166 3.960 -0.000 0.000 0.239 42 G C -2.242 172.707 174.900 0.082 0.000 1.291 42 G CA -0.815 44.314 45.100 0.047 0.000 0.863 42 G HN 0.234 nan 8.290 nan 0.000 0.560 43 P HA 0.271 nan 4.420 nan 0.000 0.261 43 P C -0.343 177.148 177.300 0.318 0.000 1.183 43 P CA 0.295 63.492 63.100 0.162 0.000 0.761 43 P CB 0.891 32.595 31.700 0.008 0.000 0.785 44 A N 4.398 127.377 122.820 0.265 0.000 2.291 44 A HA 0.466 4.786 4.320 -0.000 0.000 0.311 44 A C -0.319 177.171 177.584 -0.156 0.000 1.224 44 A CA -0.861 51.253 52.037 0.128 0.000 0.821 44 A CB 0.308 19.364 19.000 0.093 0.000 1.172 44 A HN 0.582 nan 8.150 nan 0.000 0.494 45 L N 2.515 123.340 121.223 -0.663 0.000 2.605 45 L HA 0.028 4.368 4.340 -0.000 0.000 0.296 45 L C 0.564 177.207 176.870 -0.378 0.000 1.255 45 L CA 0.815 55.030 54.840 -1.042 0.000 0.879 45 L CB 0.241 41.780 42.059 -0.867 0.000 1.124 45 L HN 0.750 nan 8.230 nan 0.000 0.507 46 L N 5.391 126.461 121.223 -0.256 0.000 2.614 46 L HA 0.543 4.883 4.340 -0.000 0.000 0.185 46 L C 0.233 177.038 176.870 -0.108 0.000 1.098 46 L CA 0.623 55.367 54.840 -0.160 0.000 0.852 46 L CB 0.245 42.214 42.059 -0.151 0.000 1.213 46 L HN 0.644 nan 8.230 nan 0.000 0.491 47 I N -0.798 119.753 120.570 -0.032 0.000 2.918 47 I HA 0.418 4.588 4.170 -0.000 0.000 0.301 47 I C -1.494 174.692 176.117 0.116 0.000 1.312 47 I CA -0.293 61.024 61.300 0.027 0.000 1.007 47 I CB 2.301 40.300 38.000 -0.002 0.000 1.281 47 I HN 0.262 nan 8.210 nan 0.000 0.440 48 S N 6.271 122.045 115.700 0.123 0.000 2.588 48 S HA 0.762 5.231 4.470 -0.000 0.000 0.275 48 S C -1.318 173.366 174.600 0.140 0.000 1.130 48 S CA -0.674 57.620 58.200 0.158 0.000 0.855 48 S CB 2.319 65.684 63.200 0.275 0.000 1.116 48 S HN 0.647 nan 8.310 nan 0.000 0.472 49 I N 1.696 122.336 120.570 0.118 0.000 2.586 49 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 49 I C -0.335 175.794 176.117 0.021 0.000 1.147 49 I CA -0.743 60.581 61.300 0.040 0.000 1.047 49 I CB 1.552 39.532 38.000 -0.033 0.000 1.244 49 I HN 0.796 nan 8.210 nan 0.000 0.429 50 R N 4.052 124.574 120.500 0.038 0.000 2.863 50 R HA 0.146 4.486 4.340 -0.000 0.000 0.273 50 R C 1.224 177.464 176.300 -0.099 0.000 1.057 50 R CA 0.430 56.553 56.100 0.039 0.000 1.191 50 R CB 0.087 30.405 30.300 0.031 0.000 1.104 50 R HN 0.787 nan 8.270 nan 0.000 0.519 51 S N -0.500 115.204 115.700 0.007 0.000 2.436 51 S HA -0.046 4.424 4.470 -0.000 0.000 0.228 51 S C 1.191 175.837 174.600 0.077 0.000 1.014 51 S CA 0.094 58.297 58.200 0.006 0.000 0.950 51 S CB 0.069 63.496 63.200 0.378 0.000 0.784 51 S HN 0.343 nan 8.310 nan 0.000 0.504 52 V N 2.276 122.235 119.914 0.075 0.000 1.973 52 V HA 0.497 4.617 4.120 -0.000 0.000 0.255 52 V C 0.003 176.141 176.094 0.074 0.000 1.605 52 V CA -0.112 62.246 62.300 0.097 0.000 1.542 52 V CB -1.109 30.760 31.823 0.077 0.000 1.504 52 V HN 0.443 nan 8.190 nan 0.000 0.505 53 S N 0.815 116.573 115.700 0.096 0.000 2.604 53 S HA 0.212 4.682 4.470 -0.000 0.000 0.296 53 S C 0.027 174.733 174.600 0.177 0.000 1.097 53 S CA -0.640 57.614 58.200 0.090 0.000 0.883 53 S CB 1.739 64.956 63.200 0.028 0.000 1.081 53 S HN 0.549 nan 8.310 nan 0.000 0.448 54 D N 1.324 121.830 120.400 0.177 0.000 2.346 54 D HA 0.225 4.865 4.640 -0.000 0.000 0.206 54 D C -0.233 176.200 176.300 0.223 0.000 1.001 54 D CA 0.995 55.137 54.000 0.236 0.000 0.871 54 D CB 0.399 41.304 40.800 0.175 0.000 0.943 54 D HN 0.317 nan 8.370 nan 0.000 0.518 55 K N -0.507 119.969 120.400 0.126 0.000 2.508 55 K HA 0.523 4.843 4.320 -0.000 0.000 0.260 55 K C -0.686 175.898 176.600 -0.028 0.000 0.949 55 K CA -0.821 55.486 56.287 0.035 0.000 0.834 55 K CB 2.689 35.201 32.500 0.019 0.000 1.365 55 K HN -0.350 nan 8.250 nan 0.000 0.437 56 K N 1.576 121.906 120.400 -0.117 0.000 2.553 56 K HA 0.327 4.647 4.320 -0.000 0.000 0.250 56 K C -1.655 174.873 176.600 -0.120 0.000 0.953 56 K CA -0.378 55.860 56.287 -0.081 0.000 0.800 56 K CB 2.214 34.698 32.500 -0.027 0.000 1.243 56 K HN 0.825 nan 8.250 nan 0.000 0.435 57 E N 1.852 122.011 120.200 -0.068 0.000 2.312 57 E HA 0.413 4.763 4.350 -0.000 0.000 0.267 57 E C -1.652 174.949 176.600 0.001 0.000 0.894 57 E CA -0.525 55.844 56.400 -0.052 0.000 0.773 57 E CB 1.500 31.163 29.700 -0.061 0.000 1.241 57 E HN 0.310 nan 8.360 nan 0.000 0.432 58 D N 2.637 123.056 120.400 0.032 0.000 2.337 58 D HA 0.332 4.972 4.640 -0.000 0.000 0.238 58 D C -0.211 176.125 176.300 0.060 0.000 1.331 58 D CA 0.665 54.705 54.000 0.067 0.000 0.967 58 D CB 1.187 42.060 40.800 0.121 0.000 1.382 58 D HN 0.798 nan 8.370 nan 0.000 0.549 62 F N 1.315 121.252 119.950 -0.021 0.000 2.404 62 F HA 0.535 5.062 4.527 -0.000 0.000 0.339 62 F C 0.420 176.169 175.800 -0.084 0.000 1.105 62 F CA -0.017 57.951 58.000 -0.053 0.000 1.087 62 F CB 2.002 40.967 39.000 -0.059 0.000 1.143 62 F HN -0.329 nan 8.300 nan 0.000 0.491 63 T N 4.587 119.178 114.554 0.062 0.000 3.172 63 T HA 0.532 4.882 4.350 -0.000 0.000 0.320 63 T C -0.690 173.773 174.700 -0.395 0.000 1.085 63 T CA -0.509 61.453 62.100 -0.229 0.000 1.052 63 T CB 0.926 69.553 68.868 -0.401 0.000 1.107 63 T HN 0.310 nan 8.240 nan 0.000 0.458 64 I N 3.595 123.950 120.570 -0.358 0.000 2.437 64 I HA 0.557 4.727 4.170 -0.000 0.000 0.298 64 I C -0.918 175.024 176.117 -0.293 0.000 0.984 64 I CA -0.713 60.462 61.300 -0.208 0.000 1.214 64 I CB 1.157 39.164 38.000 0.011 0.000 1.365 64 I HN 0.495 nan 8.210 nan 0.000 0.469 65 F N 5.422 125.399 119.950 0.045 0.000 2.493 65 F HA 0.453 4.980 4.527 -0.000 0.000 0.329 65 F C -0.465 175.431 175.800 0.160 0.000 1.126 65 F CA -0.575 57.458 58.000 0.055 0.000 0.937 65 F CB 1.577 40.562 39.000 -0.025 0.000 1.146 65 F HN 0.197 nan 8.300 nan 0.000 0.442 66 F N 3.466 123.512 119.950 0.161 0.000 2.495 66 F HA 0.458 4.985 4.527 -0.000 0.000 0.327 66 F C 0.042 175.871 175.800 0.049 0.000 1.103 66 F CA -0.717 57.330 58.000 0.078 0.000 0.949 66 F CB 1.257 40.282 39.000 0.043 0.000 1.142 66 F HN 0.361 nan 8.300 nan 0.000 0.457 67 N N 5.115 123.344 118.700 -0.784 0.000 2.806 67 N HA 0.065 4.805 4.740 -0.000 0.000 0.315 67 N C 1.072 176.222 175.510 -0.599 0.000 1.738 67 N CA 0.009 52.746 53.050 -0.521 0.000 0.993 67 N CB 0.377 38.678 38.487 -0.310 0.000 1.324 67 N HN 0.752 nan 8.380 nan 0.000 0.493 68 K N 1.045 121.105 120.400 -0.566 0.000 2.037 68 K HA -0.292 4.028 4.320 -0.000 0.000 0.229 68 K C 1.669 178.235 176.600 -0.057 0.000 1.040 68 K CA 1.982 58.228 56.287 -0.068 0.000 0.981 68 K CB 0.019 32.665 32.500 0.242 0.000 0.749 68 K HN 0.079 nan 8.250 nan 0.000 0.451 69 R N 0.654 121.134 120.500 -0.033 0.000 2.136 69 R HA -0.134 4.206 4.340 -0.000 0.000 0.242 69 R C 2.266 178.510 176.300 -0.093 0.000 1.131 69 R CA 2.278 58.358 56.100 -0.033 0.000 0.937 69 R CB -0.604 29.681 30.300 -0.024 0.000 0.863 69 R HN 0.538 nan 8.270 nan 0.000 0.435 70 E N 0.591 120.701 120.200 -0.149 0.000 2.511 70 E HA -0.073 4.277 4.350 -0.000 0.000 0.196 70 E C -0.458 175.968 176.600 -0.291 0.000 1.066 70 E CA 0.163 56.454 56.400 -0.183 0.000 0.871 70 E CB 0.182 29.785 29.700 -0.161 0.000 0.863 70 E HN 0.211 nan 8.360 nan 0.000 0.520 71 K N 0.731 120.883 120.400 -0.413 0.000 3.071 71 K HA -0.195 4.125 4.320 -0.000 0.000 0.265 71 K C -0.077 176.072 176.600 -0.752 0.000 1.060 71 K CA 0.619 56.411 56.287 -0.824 0.000 0.767 71 K CB -1.181 30.771 32.500 -0.913 0.000 1.241 71 K HN 0.046 nan 8.250 nan 0.000 0.486 72 K N 1.321 121.413 120.400 -0.513 0.000 2.259 72 K HA 0.541 4.861 4.320 -0.000 0.000 0.249 72 K C -0.950 175.455 176.600 -0.326 0.000 0.942 72 K CA -0.841 55.252 56.287 -0.322 0.000 0.816 72 K CB 1.195 33.559 32.500 -0.226 0.000 1.155 72 K HN 0.132 nan 8.250 nan 0.000 0.428 73 L N -0.448 120.735 121.223 -0.066 0.000 2.518 73 L HA 0.633 4.973 4.340 -0.000 0.000 0.257 73 L C -1.049 175.998 176.870 0.295 0.000 0.980 73 L CA -0.736 54.187 54.840 0.138 0.000 0.837 73 L CB 1.203 43.435 42.059 0.289 0.000 1.410 73 L HN 0.641 nan 8.230 nan 0.000 0.410 74 S N 1.702 117.623 115.700 0.369 0.000 2.564 74 S HA 0.875 5.345 4.470 -0.000 0.000 0.274 74 S C -1.602 173.099 174.600 0.169 0.000 1.124 74 S CA -0.646 57.757 58.200 0.338 0.000 0.869 74 S CB 1.865 65.201 63.200 0.227 0.000 1.105 74 S HN 1.217 nan 8.310 nan 0.000 0.472 75 L N 3.799 124.943 121.223 -0.132 0.000 2.319 75 L HA 0.577 4.917 4.340 -0.000 0.000 0.281 75 L C -0.407 176.356 176.870 -0.178 0.000 1.005 75 L CA -0.251 54.278 54.840 -0.518 0.000 0.828 75 L CB 1.223 42.371 42.059 -1.519 0.000 1.227 75 L HN 0.974 nan 8.230 nan 0.000 0.415 76 H N 5.094 124.081 119.070 -0.138 0.000 2.504 76 H HA 0.524 5.080 4.556 -0.000 0.000 0.322 76 H C -1.020 174.255 175.328 -0.088 0.000 1.055 76 H CA -1.151 54.865 56.048 -0.053 0.000 1.231 76 H CB 1.137 30.957 29.762 0.097 0.000 1.417 76 H HN 0.646 nan 8.280 nan 0.000 0.472 77 I N 5.699 126.243 120.570 -0.043 0.000 2.417 77 I HA -0.014 4.156 4.170 -0.000 0.000 0.283 77 I C 1.498 177.424 176.117 -0.317 0.000 1.121 77 I CA -0.297 60.910 61.300 -0.156 0.000 1.211 77 I CB 0.790 38.755 38.000 -0.060 0.000 1.492 77 I HN 0.869 nan 8.210 nan 0.000 0.522 78 T N 2.068 116.351 114.554 -0.451 0.000 2.701 78 T HA -0.262 4.087 4.350 -0.000 0.000 0.265 78 T C 0.728 175.240 174.700 -0.314 0.000 1.032 78 T CA 1.842 63.636 62.100 -0.510 0.000 1.158 78 T CB -0.107 68.535 68.868 -0.376 0.000 0.854 78 T HN 0.612 nan 8.240 nan 0.000 0.463 79 D N 0.174 120.406 120.400 -0.280 0.000 2.757 79 D HA 0.325 4.965 4.640 -0.000 0.000 0.249 79 D C -1.421 174.792 176.300 -0.145 0.000 1.168 79 D CA -0.232 53.663 54.000 -0.176 0.000 0.870 79 D CB 1.896 42.606 40.800 -0.151 0.000 1.411 79 D HN 0.074 nan 8.370 nan 0.000 0.525 80 S N 2.348 118.003 115.700 -0.074 0.000 2.508 80 S HA 0.432 4.902 4.470 -0.000 0.000 0.284 80 S C -0.324 174.287 174.600 0.018 0.000 1.192 80 S CA -0.571 57.615 58.200 -0.023 0.000 1.070 80 S CB 1.717 64.919 63.200 0.003 0.000 1.004 80 S HN 0.441 nan 8.310 nan 0.000 0.493 81 Q N 1.936 121.763 119.800 0.046 0.000 2.433 81 Q HA 0.398 4.738 4.340 -0.000 0.000 0.279 81 Q C -2.050 174.006 176.000 0.094 0.000 1.105 81 Q CA -1.985 53.855 55.803 0.062 0.000 0.815 81 Q CB 1.334 30.102 28.738 0.049 0.000 1.403 81 Q HN 0.192 nan 8.270 nan 0.000 0.435 82 P HA -0.205 nan 4.420 nan 0.000 0.218 82 P C 0.830 178.203 177.300 0.121 0.000 1.146 82 P CA 1.670 64.827 63.100 0.095 0.000 0.820 82 P CB 0.184 31.930 31.700 0.075 0.000 0.778 83 G N -0.379 108.493 108.800 0.119 0.000 2.471 83 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 83 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 83 G C 1.043 176.128 174.900 0.308 0.000 1.125 83 G CA 0.553 45.736 45.100 0.139 0.000 0.775 83 G HN 0.228 nan 8.290 nan 0.000 0.548 84 D N 0.645 121.235 120.400 0.317 0.000 2.347 84 D HA 0.025 4.665 4.640 -0.000 0.000 0.215 84 D C 0.967 177.493 176.300 0.377 0.000 0.976 84 D CA 0.235 54.490 54.000 0.424 0.000 0.884 84 D CB 0.096 41.100 40.800 0.341 0.000 0.915 84 D HN 0.102 nan 8.370 nan 0.000 0.526 85 S N 0.556 116.427 115.700 0.286 0.000 2.525 85 S HA 0.442 4.912 4.470 -0.000 0.000 0.285 85 S C 0.436 175.074 174.600 0.065 0.000 1.283 85 S CA -0.136 58.170 58.200 0.177 0.000 1.072 85 S CB 1.058 64.341 63.200 0.138 0.000 0.867 85 S HN 0.419 nan 8.310 nan 0.000 0.492 86 A N 3.319 126.047 122.820 -0.154 0.000 2.332 86 A HA 0.582 4.902 4.320 -0.000 0.000 0.293 86 A C -0.924 176.351 177.584 -0.513 0.000 1.014 86 A CA -0.987 50.731 52.037 -0.532 0.000 0.566 86 A CB 0.232 18.387 19.000 -1.408 0.000 1.483 86 A HN 0.528 nan 8.150 nan 0.000 0.603 87 T N 1.086 115.240 114.554 -0.668 0.000 2.771 87 T HA 0.614 4.964 4.350 -0.000 0.000 0.281 87 T C -1.465 172.689 174.700 -0.910 0.000 0.982 87 T CA 0.274 61.984 62.100 -0.651 0.000 0.978 87 T CB 0.341 68.827 68.868 -0.636 0.000 0.930 87 T HN 0.381 nan 8.240 nan 0.000 0.447 88 Y N 2.564 122.587 120.300 -0.462 0.000 2.417 88 Y HA 0.484 5.034 4.550 -0.000 0.000 0.336 88 Y C -0.255 175.560 175.900 -0.142 0.000 0.961 88 Y CA -1.309 56.673 58.100 -0.198 0.000 1.215 88 Y CB 0.236 38.706 38.460 0.016 0.000 1.120 88 Y HN 0.541 nan 8.280 nan 0.000 0.499 89 F N 1.952 122.075 119.950 0.288 0.000 2.394 89 F HA 0.377 4.904 4.527 -0.000 0.000 0.340 89 F C 0.650 176.527 175.800 0.129 0.000 1.105 89 F CA -0.914 57.196 58.000 0.183 0.000 1.124 89 F CB 0.622 39.658 39.000 0.060 0.000 1.145 89 F HN 0.413 nan 8.300 nan 0.000 0.505 90 c N 3.194 121.766 118.600 -0.047 0.000 2.466 90 c HA 0.905 5.475 4.570 -0.000 0.000 0.379 90 c C -0.001 173.870 174.090 -0.366 0.000 1.251 90 c CA -0.121 55.743 56.329 -0.776 0.000 2.263 90 c CB -0.706 41.317 42.510 -0.813 0.000 2.511 90 c HN 0.987 nan 8.230 nan 0.000 0.573 91 A N 3.228 125.741 122.820 -0.511 0.000 2.612 91 A HA 0.955 5.275 4.320 -0.000 0.000 0.293 91 A C -1.045 176.164 177.584 -0.626 0.000 1.075 91 A CA 0.079 51.803 52.037 -0.522 0.000 0.680 91 A CB 1.139 19.778 19.000 -0.602 0.000 1.279 91 A HN 2.251 nan 8.150 nan 0.000 0.411 92 A N 0.374 122.684 122.820 -0.849 0.000 2.594 92 A HA 0.897 5.217 4.320 -0.000 0.000 0.295 92 A C -0.703 176.243 177.584 -1.064 0.000 1.071 92 A CA -0.387 50.926 52.037 -1.207 0.000 0.685 92 A CB 1.442 19.418 19.000 -1.707 0.000 1.285 92 A HN 1.653 nan 8.150 nan 0.000 0.405 93 R N 1.066 121.060 120.500 -0.843 0.000 2.532 93 R HA 0.608 4.948 4.340 -0.000 0.000 0.297 93 R C -1.914 174.379 176.300 -0.011 0.000 0.984 93 R CA -0.485 55.429 56.100 -0.310 0.000 0.884 93 R CB 0.751 30.973 30.300 -0.129 0.000 1.182 93 R HN 0.647 nan 8.270 nan 0.000 0.442 94 Y N 2.176 122.628 120.300 0.253 0.000 2.526 94 Y HA 0.004 4.554 4.550 -0.000 0.000 0.330 94 Y C 0.941 176.851 175.900 0.017 0.000 1.156 94 Y CA 0.308 58.454 58.100 0.077 0.000 1.419 94 Y CB 0.587 39.015 38.460 -0.053 0.000 1.250 94 Y HN 0.463 nan 8.280 nan 0.000 0.540 95 Q N 2.152 122.042 119.800 0.151 0.000 2.263 95 Q HA 0.178 4.518 4.340 -0.000 0.000 0.289 95 Q C 0.991 177.028 176.000 0.063 0.000 1.061 95 Q CA 1.219 57.069 55.803 0.078 0.000 0.927 95 Q CB 0.168 28.942 28.738 0.061 0.000 1.154 95 Q HN 1.097 nan 8.270 nan 0.000 0.378 96 G N 2.742 111.564 108.800 0.037 0.000 2.194 96 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.236 96 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.236 96 G C 0.426 175.343 174.900 0.028 0.000 0.987 96 G CA -0.102 45.010 45.100 0.020 0.000 0.635 96 G HN 0.965 nan 8.290 nan 0.000 0.520 104 L N 0.746 121.807 121.223 -0.269 0.000 2.349 104 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 104 L C -1.192 175.302 176.870 -0.627 0.000 0.996 104 L CA -0.478 54.014 54.840 -0.579 0.000 0.825 104 L CB 1.610 43.086 42.059 -0.972 0.000 1.243 104 L HN 0.580 nan 8.230 nan 0.000 0.412 105 I N 3.469 123.701 120.570 -0.564 0.000 2.297 105 I HA 0.254 4.424 4.170 -0.000 0.000 0.291 105 I C -0.435 175.412 176.117 -0.451 0.000 1.033 105 I CA 0.119 61.209 61.300 -0.350 0.000 1.253 105 I CB 0.424 38.311 38.000 -0.189 0.000 1.396 105 I HN 0.248 nan 8.210 nan 0.000 0.476 106 F N 4.158 123.975 119.950 -0.221 0.000 2.404 106 F HA 0.555 5.082 4.527 -0.000 0.000 0.339 106 F C 1.281 176.991 175.800 -0.149 0.000 1.105 106 F CA -0.370 57.488 58.000 -0.237 0.000 1.087 106 F CB 1.079 39.879 39.000 -0.335 0.000 1.143 106 F HN 0.507 nan 8.300 nan 0.000 0.491 107 G N 0.607 109.472 108.800 0.108 0.000 2.590 107 G HA2 0.216 4.176 3.960 -0.000 0.000 0.276 107 G HA3 0.216 4.176 3.960 -0.000 0.000 0.276 107 G C 0.848 175.856 174.900 0.181 0.000 1.337 107 G CA 0.161 45.316 45.100 0.093 0.000 1.030 107 G HN 0.713 nan 8.290 nan 0.000 0.534 108 T N -2.849 111.805 114.554 0.167 0.000 3.100 108 T HA 0.427 4.777 4.350 -0.000 0.000 0.253 108 T C 1.264 176.141 174.700 0.295 0.000 1.118 108 T CA 0.915 63.128 62.100 0.188 0.000 1.058 108 T CB -0.399 68.535 68.868 0.109 0.000 0.953 108 T HN 2.240 nan 8.240 nan 0.000 0.515 109 G N 0.779 109.756 108.800 0.296 0.000 2.750 109 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.686 109 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.686 109 G C -0.485 174.408 174.900 -0.011 0.000 1.395 109 G CA -0.500 44.624 45.100 0.040 0.000 0.918 109 G HN 0.524 nan 8.290 nan 0.000 0.594 110 T N 1.839 116.382 114.554 -0.017 0.000 2.824 110 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 110 T C 0.495 175.189 174.700 -0.011 0.000 0.995 110 T CA 0.096 62.213 62.100 0.029 0.000 1.009 110 T CB 1.419 70.347 68.868 0.101 0.000 0.955 110 T HN 0.845 nan 8.240 nan 0.000 0.452 111 T N 2.820 117.367 114.554 -0.012 0.000 2.811 111 T HA 0.396 4.746 4.350 -0.000 0.000 0.309 111 T C 0.291 175.004 174.700 0.021 0.000 1.005 111 T CA -0.616 61.471 62.100 -0.022 0.000 0.955 111 T CB 0.120 68.963 68.868 -0.041 0.000 0.970 111 T HN 0.330 nan 8.240 nan 0.000 0.496 112 V N 2.993 122.957 119.914 0.083 0.000 2.546 112 V HA 0.493 4.613 4.120 -0.000 0.000 0.284 112 V C 0.543 176.677 176.094 0.066 0.000 1.050 112 V CA -0.465 61.888 62.300 0.087 0.000 0.981 112 V CB 1.535 33.446 31.823 0.147 0.000 0.990 112 V HN 0.843 nan 8.190 nan 0.000 0.474 113 S N 3.323 119.036 115.700 0.023 0.000 2.519 113 S HA 0.706 5.176 4.470 -0.000 0.000 0.309 113 S C -0.801 173.797 174.600 -0.004 0.000 1.100 113 S CA -0.482 57.721 58.200 0.006 0.000 1.059 113 S CB 1.467 64.647 63.200 -0.033 0.000 1.008 113 S HN 0.486 nan 8.310 nan 0.000 0.478 114 V N 3.967 123.896 119.914 0.025 0.000 2.448 114 V HA 0.700 4.820 4.120 -0.000 0.000 0.295 114 V C 0.640 176.749 176.094 0.025 0.000 1.025 114 V CA -0.113 62.205 62.300 0.030 0.000 0.859 114 V CB 0.942 32.811 31.823 0.076 0.000 0.988 114 V HN 1.170 nan 8.190 nan 0.000 0.431 115 S N 3.698 119.406 115.700 0.013 0.000 3.034 115 S HA -0.064 4.406 4.470 -0.000 0.000 0.273 115 S C -2.132 172.356 174.600 -0.187 0.000 1.337 115 S CA 0.140 58.387 58.200 0.079 0.000 0.994 115 S CB -1.197 62.101 63.200 0.163 0.000 1.228 115 S HN 0.661 nan 8.310 nan 0.000 0.696 116 P HA 0.579 nan 4.420 nan 0.000 0.274 116 P C 0.880 177.573 177.300 -1.011 0.000 1.231 116 P CA 0.702 63.451 63.100 -0.584 0.000 0.790 116 P CB 0.719 32.207 31.700 -0.353 0.000 0.951 117 G N -0.663 107.846 108.800 -0.485 0.000 4.250 117 G HA2 0.223 4.183 3.960 -0.000 0.000 0.242 117 G HA3 0.223 4.183 3.960 -0.000 0.000 0.242 117 G C 0.025 174.856 174.900 -0.115 0.000 1.075 117 G CA 0.175 45.161 45.100 -0.189 0.000 0.846 117 G HN 0.536 nan 8.290 nan 0.000 0.445 118 S N -0.832 114.776 115.700 -0.153 0.000 3.175 118 S HA 0.123 4.593 4.470 -0.000 0.000 0.637 118 S C 1.171 175.741 174.600 -0.050 0.000 2.824 118 S CA 1.368 59.505 58.200 -0.104 0.000 3.014 118 S CB -0.883 62.258 63.200 -0.098 0.000 0.331 118 S HN 2.408 nan 8.310 nan 0.000 1.796 119 A N 0.173 122.972 122.820 -0.036 0.000 2.620 119 A HA 0.023 4.343 4.320 -0.000 0.000 0.289 119 A C -0.313 177.268 177.584 -0.003 0.000 1.424 119 A CA 1.133 53.161 52.037 -0.015 0.000 0.727 119 A CB -1.607 17.388 19.000 -0.009 0.000 1.116 119 A HN 0.819 nan 8.150 nan 0.000 0.404 120 D N 0.000 120.400 120.400 -0.000 0.000 6.856 120 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 120 D CA 0.000 54.010 54.000 0.016 0.000 0.868 120 D CB 0.000 40.812 40.800 0.020 0.000 0.688 120 D HN 0.000 nan 8.370 nan 0.000 0.683