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 1x1u_1_C DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGRTW READINYTSG FRNSDRILYS SDWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.961 176.000 -0.065 0.000 1.003 2 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 2 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 3 V N 1.255 121.120 119.914 -0.083 0.000 2.498 3 V HA 0.459 4.579 4.120 -0.000 0.000 0.279 3 V C -0.467 175.562 176.094 -0.108 0.000 1.048 3 V CA -0.343 61.883 62.300 -0.122 0.000 0.967 3 V CB 0.790 32.527 31.823 -0.143 0.000 0.988 3 V HN 0.573 nan 8.190 nan 0.000 0.473 4 I N 6.076 126.568 120.570 -0.130 0.000 2.347 4 I HA 0.331 4.501 4.170 -0.000 0.000 0.283 4 I C 0.799 176.879 176.117 -0.062 0.000 1.058 4 I CA 0.246 61.502 61.300 -0.074 0.000 1.202 4 I CB 0.682 38.643 38.000 -0.065 0.000 1.386 4 I HN 0.722 nan 8.210 nan 0.000 0.475 5 N N 2.995 121.658 118.700 -0.061 0.000 2.194 5 N HA 0.061 4.801 4.740 -0.000 0.000 0.231 5 N C -0.061 175.408 175.510 -0.069 0.000 1.247 5 N CA -0.282 52.738 53.050 -0.051 0.000 0.884 5 N CB 0.387 38.801 38.487 -0.121 0.000 1.146 5 N HN 0.467 nan 8.380 nan 0.000 0.516 6 T N -2.519 112.004 114.554 -0.051 0.000 2.928 6 T HA 0.420 4.770 4.350 -0.000 0.000 0.284 6 T C 1.047 175.726 174.700 -0.035 0.000 1.008 6 T CA -0.615 61.436 62.100 -0.083 0.000 1.057 6 T CB 0.746 69.616 68.868 0.004 0.000 1.018 6 T HN -0.150 nan 8.240 nan 0.000 0.493 7 F N 0.943 120.934 119.950 0.069 0.000 2.043 7 F HA -0.083 4.444 4.527 -0.000 0.000 0.297 7 F C 2.412 178.253 175.800 0.068 0.000 1.118 7 F CA 2.071 60.113 58.000 0.069 0.000 1.202 7 F CB -0.790 38.243 39.000 0.055 0.000 0.965 7 F HN 0.672 nan 8.300 nan 0.000 0.482 8 D N -0.404 120.152 120.400 0.260 0.000 2.097 8 D HA -0.107 4.533 4.640 -0.000 0.000 0.195 8 D C 2.487 178.869 176.300 0.137 0.000 0.989 8 D CA 1.551 55.649 54.000 0.163 0.000 0.827 8 D CB -0.790 40.083 40.800 0.121 0.000 0.966 8 D HN 0.216 nan 8.370 nan 0.000 0.456 9 G N -0.030 108.844 108.800 0.123 0.000 2.459 9 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 9 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 9 G C 1.836 176.830 174.900 0.158 0.000 1.183 9 G CA 1.188 46.361 45.100 0.121 0.000 0.776 9 G HN 0.304 nan 8.290 nan 0.000 0.552 10 V N 1.548 121.545 119.914 0.139 0.000 2.358 10 V HA -0.077 4.043 4.120 -0.000 0.000 0.246 10 V C 3.319 179.504 176.094 0.152 0.000 1.047 10 V CA 1.872 64.256 62.300 0.140 0.000 1.035 10 V CB -0.866 31.015 31.823 0.096 0.000 0.658 10 V HN 0.484 nan 8.190 nan 0.000 0.452 11 A N -0.101 122.813 122.820 0.156 0.000 1.883 11 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 11 A C 2.230 179.889 177.584 0.125 0.000 1.186 11 A CA 2.123 54.248 52.037 0.147 0.000 0.624 11 A CB -0.713 18.379 19.000 0.153 0.000 0.822 11 A HN 0.611 nan 8.150 nan 0.000 0.444 12 D N -2.001 118.475 120.400 0.128 0.000 2.097 12 D HA -0.204 4.436 4.640 -0.000 0.000 0.195 12 D C 1.783 178.153 176.300 0.116 0.000 0.989 12 D CA 1.584 55.643 54.000 0.098 0.000 0.827 12 D CB -0.165 40.693 40.800 0.097 0.000 0.966 12 D HN 0.506 nan 8.370 nan 0.000 0.456 13 Y N 1.372 121.720 120.300 0.079 0.000 2.145 13 Y HA -0.136 4.414 4.550 -0.000 0.000 0.286 13 Y C 2.400 178.372 175.900 0.119 0.000 1.145 13 Y CA 1.258 59.449 58.100 0.152 0.000 1.148 13 Y CB -0.430 38.092 38.460 0.103 0.000 0.981 13 Y HN -0.050 nan 8.280 nan 0.000 0.507 14 L N -0.152 121.213 121.223 0.235 0.000 2.012 14 L HA -0.295 4.045 4.340 -0.000 0.000 0.210 14 L C 2.483 179.288 176.870 -0.108 0.000 1.073 14 L CA 1.808 56.680 54.840 0.054 0.000 0.748 14 L CB -0.588 41.463 42.059 -0.013 0.000 0.891 14 L HN 0.258 nan 8.230 nan 0.000 0.431 15 Q N -1.168 118.603 119.800 -0.048 0.000 2.436 15 Q HA -0.120 4.220 4.340 -0.000 0.000 0.209 15 Q C 1.763 177.646 176.000 -0.195 0.000 0.965 15 Q CA 1.323 57.074 55.803 -0.087 0.000 0.910 15 Q CB 0.185 28.918 28.738 -0.009 0.000 0.980 15 Q HN 0.523 nan 8.270 nan 0.000 0.491 16 T N -1.424 112.967 114.554 -0.272 0.000 3.004 16 T HA 0.007 4.357 4.350 -0.000 0.000 0.243 16 T C 0.845 175.127 174.700 -0.697 0.000 1.020 16 T CA 0.544 62.348 62.100 -0.493 0.000 1.145 16 T CB -0.018 68.517 68.868 -0.555 0.000 0.876 16 T HN 0.261 nan 8.240 nan 0.000 0.449 17 Y N 0.168 120.189 120.300 -0.464 0.000 2.509 17 Y HA 0.295 4.845 4.550 -0.000 0.000 0.270 17 Y C 0.689 176.424 175.900 -0.275 0.000 1.103 17 Y CA -0.135 57.724 58.100 -0.402 0.000 1.278 17 Y CB -0.145 38.025 38.460 -0.483 0.000 1.087 17 Y HN 0.362 nan 8.280 nan 0.000 0.542 18 H N 0.710 119.517 119.070 -0.438 0.000 2.882 18 H HA -0.163 4.393 4.556 -0.000 0.000 0.314 18 H C -0.454 174.785 175.328 -0.148 0.000 1.270 18 H CA 0.569 56.108 56.048 -0.847 0.000 1.165 18 H CB -1.336 27.982 29.762 -0.740 0.000 1.436 18 H HN 0.428 nan 8.280 nan 0.000 0.431 19 K N -1.052 119.419 120.400 0.118 0.000 2.736 19 K HA 0.462 4.782 4.320 -0.000 0.000 0.290 19 K C -1.213 175.517 176.600 0.217 0.000 1.033 19 K CA -1.054 55.376 56.287 0.238 0.000 0.852 19 K CB 1.336 33.981 32.500 0.241 0.000 1.494 19 K HN -0.004 nan 8.250 nan 0.000 0.378 20 L N 1.237 122.518 121.223 0.096 0.000 2.468 20 L HA 0.488 4.828 4.340 -0.000 0.000 0.254 20 L C -1.850 174.959 176.870 -0.102 0.000 1.171 20 L CA -2.032 52.783 54.840 -0.042 0.000 0.809 20 L CB 0.556 42.509 42.059 -0.177 0.000 1.155 20 L HN 0.607 nan 8.230 nan 0.000 0.473 21 P HA 0.104 nan 4.420 nan 0.000 0.276 21 P C -0.657 176.513 177.300 -0.217 0.000 1.252 21 P CA -0.411 62.213 63.100 -0.793 0.000 0.802 21 P CB 0.720 31.832 31.700 -0.980 0.000 1.035 22 D N -0.155 120.120 120.400 -0.209 0.000 2.357 22 D HA -0.160 4.480 4.640 -0.000 0.000 0.216 22 D C 1.388 177.625 176.300 -0.106 0.000 0.973 22 D CA 1.025 54.964 54.000 -0.101 0.000 0.912 22 D CB -0.450 40.297 40.800 -0.089 0.000 0.900 22 D HN 0.461 nan 8.370 nan 0.000 0.501 23 N N -0.179 118.411 118.700 -0.183 0.000 2.449 23 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 23 N C -0.553 174.719 175.510 -0.397 0.000 1.161 23 N CA 0.126 53.003 53.050 -0.289 0.000 0.863 23 N CB -0.029 38.226 38.487 -0.387 0.000 0.980 23 N HN 0.178 nan 8.380 nan 0.000 0.458 24 Y N 0.900 121.143 120.300 -0.096 0.000 2.409 24 Y HA 0.541 5.091 4.550 -0.000 0.000 0.339 24 Y C 0.125 175.993 175.900 -0.053 0.000 1.033 24 Y CA -1.272 56.784 58.100 -0.072 0.000 1.094 24 Y CB 1.473 39.901 38.460 -0.054 0.000 1.210 24 Y HN -0.064 nan 8.280 nan 0.000 0.456 25 I N -1.168 119.469 120.570 0.111 0.000 2.752 25 I HA 0.564 4.734 4.170 -0.000 0.000 0.295 25 I C -0.043 176.092 176.117 0.031 0.000 1.219 25 I CA -1.154 60.175 61.300 0.047 0.000 1.030 25 I CB 1.252 39.243 38.000 -0.014 0.000 1.259 25 I HN 0.537 nan 8.210 nan 0.000 0.423 26 T N 0.646 115.229 114.554 0.049 0.000 2.748 26 T HA 0.320 4.670 4.350 -0.000 0.000 0.304 26 T C 0.893 175.610 174.700 0.029 0.000 1.041 26 T CA -0.172 61.959 62.100 0.053 0.000 1.033 26 T CB 0.628 69.542 68.868 0.075 0.000 0.995 26 T HN 0.773 nan 8.240 nan 0.000 0.536 27 K N 0.417 120.860 120.400 0.072 0.000 2.032 27 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 27 K C 2.736 179.495 176.600 0.264 0.000 1.048 27 K CA 1.552 57.947 56.287 0.180 0.000 0.927 27 K CB -0.601 32.081 32.500 0.303 0.000 0.712 27 K HN 0.606 nan 8.250 nan 0.000 0.441 28 S N 1.146 116.953 115.700 0.179 0.000 2.353 28 S HA -0.221 4.249 4.470 -0.000 0.000 0.222 28 S C 1.828 176.513 174.600 0.141 0.000 1.035 28 S CA 1.620 59.911 58.200 0.152 0.000 1.025 28 S CB -0.188 63.074 63.200 0.103 0.000 0.902 28 S HN 0.283 nan 8.310 nan 0.000 0.440 29 E N 0.870 121.131 120.200 0.102 0.000 2.085 29 E HA -0.142 4.208 4.350 -0.000 0.000 0.194 29 E C 2.427 179.081 176.600 0.091 0.000 0.994 29 E CA 1.147 57.594 56.400 0.079 0.000 0.801 29 E CB -0.380 29.351 29.700 0.052 0.000 0.743 29 E HN 0.646 nan 8.360 nan 0.000 0.453 30 A N 1.294 124.165 122.820 0.086 0.000 1.877 30 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 30 A C 2.195 179.974 177.584 0.325 0.000 1.186 30 A CA 1.812 53.902 52.037 0.088 0.000 0.620 30 A CB -0.545 18.316 19.000 -0.232 0.000 0.822 30 A HN 0.155 nan 8.150 nan 0.000 0.443 31 Q N 0.126 120.185 119.800 0.431 0.000 2.096 31 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 31 Q C 1.983 178.094 176.000 0.186 0.000 0.982 31 Q CA 2.368 58.370 55.803 0.331 0.000 0.850 31 Q CB -0.699 28.178 28.738 0.232 0.000 0.901 31 Q HN 0.563 nan 8.270 nan 0.000 0.422 32 A N 0.178 123.085 122.820 0.146 0.000 1.940 32 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 32 A C 1.954 179.591 177.584 0.090 0.000 1.176 32 A CA 1.446 53.540 52.037 0.096 0.000 0.631 32 A CB -0.652 18.394 19.000 0.077 0.000 0.814 32 A HN 0.461 nan 8.150 nan 0.000 0.446 33 L N -1.892 119.395 121.223 0.106 0.000 2.141 33 L HA 0.002 4.342 4.340 -0.000 0.000 0.209 33 L C 1.804 178.735 176.870 0.101 0.000 1.094 33 L CA 2.019 56.913 54.840 0.090 0.000 0.763 33 L CB -1.280 40.830 42.059 0.085 0.000 0.908 33 L HN 0.713 nan 8.230 nan 0.000 0.437 34 G N -2.259 106.624 108.800 0.139 0.000 2.174 34 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.140 34 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.140 34 G C -0.376 174.624 174.900 0.166 0.000 1.031 34 G CA -0.260 44.910 45.100 0.116 0.000 0.728 34 G HN 0.223 nan 8.290 nan 0.000 0.496 35 W N 1.560 122.872 121.300 0.020 0.000 2.253 35 W HA 0.553 5.213 4.660 -0.000 0.000 0.322 35 W C -0.388 176.150 176.519 0.031 0.000 1.342 35 W CA -0.485 56.874 57.345 0.024 0.000 1.218 35 W CB 1.126 30.599 29.460 0.022 0.000 1.205 35 W HN 0.288 nan 8.180 nan 0.000 0.551 36 V N 9.366 129.005 119.914 -0.458 0.000 2.380 36 V HA 0.268 4.388 4.120 -0.000 0.000 0.272 36 V C 1.124 176.853 176.094 -0.608 0.000 1.011 36 V CA -0.214 61.753 62.300 -0.555 0.000 0.826 36 V CB 0.094 31.796 31.823 -0.201 0.000 1.040 36 V HN 0.948 nan 8.190 nan 0.000 0.441 37 A N 3.616 125.794 122.820 -1.070 0.000 1.906 37 A HA -0.255 4.065 4.320 -0.000 0.000 0.222 37 A C 2.346 179.985 177.584 0.092 0.000 1.282 37 A CA 2.987 54.818 52.037 -0.344 0.000 0.675 37 A CB -0.702 18.115 19.000 -0.306 0.000 0.838 37 A HN 0.756 nan 8.150 nan 0.000 0.469 38 S N -0.476 115.224 115.700 -0.000 0.000 2.423 38 S HA -0.203 4.267 4.470 -0.000 0.000 0.238 38 S C 1.759 176.559 174.600 0.332 0.000 1.028 38 S CA 1.811 60.082 58.200 0.118 0.000 1.000 38 S CB -0.244 62.963 63.200 0.012 0.000 0.797 38 S HN 0.697 nan 8.310 nan 0.000 0.487 39 K N 0.071 120.596 120.400 0.209 0.000 2.284 39 K HA 0.179 4.499 4.320 -0.000 0.000 0.198 39 K C 1.205 177.788 176.600 -0.027 0.000 1.048 39 K CA 0.492 56.868 56.287 0.148 0.000 0.987 39 K CB -0.027 32.499 32.500 0.044 0.000 0.800 39 K HN 0.381 nan 8.250 nan 0.000 0.486 40 G N 3.794 112.627 108.800 0.055 0.000 2.314 40 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.292 40 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.292 40 G C 0.002 174.849 174.900 -0.088 0.000 1.059 40 G CA 0.600 45.575 45.100 -0.208 0.000 0.982 40 G HN 0.506 nan 8.290 nan 0.000 0.505 41 N N -0.335 118.440 118.700 0.125 0.000 2.273 41 N HA 0.176 4.916 4.740 -0.000 0.000 0.231 41 N C 1.660 177.295 175.510 0.209 0.000 1.134 41 N CA 0.147 53.266 53.050 0.114 0.000 0.856 41 N CB 0.324 38.862 38.487 0.085 0.000 1.068 41 N HN 0.471 nan 8.380 nan 0.000 0.510 42 L N 1.402 122.795 121.223 0.284 0.000 1.989 42 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 42 L C 2.327 179.249 176.870 0.086 0.000 1.071 42 L CA 2.158 57.074 54.840 0.126 0.000 0.749 42 L CB -0.951 41.034 42.059 -0.122 0.000 0.890 42 L HN 0.252 nan 8.230 nan 0.000 0.431 43 A N -0.759 122.125 122.820 0.107 0.000 1.908 43 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 43 A C 2.001 179.593 177.584 0.012 0.000 1.181 43 A CA 1.995 54.050 52.037 0.030 0.000 0.627 43 A CB -0.932 18.046 19.000 -0.037 0.000 0.818 43 A HN 0.629 nan 8.150 nan 0.000 0.445 44 D N -0.809 119.606 120.400 0.025 0.000 2.144 44 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 44 D C 1.780 178.098 176.300 0.030 0.000 0.984 44 D CA 1.518 55.530 54.000 0.019 0.000 0.834 44 D CB -0.227 40.585 40.800 0.021 0.000 0.955 44 D HN 0.273 nan 8.370 nan 0.000 0.465 45 V N -0.452 119.496 119.914 0.056 0.000 3.590 45 V HA 0.362 4.482 4.120 -0.000 0.000 0.265 45 V C 0.160 176.276 176.094 0.036 0.000 1.239 45 V CA 0.857 63.193 62.300 0.059 0.000 1.117 45 V CB 0.213 32.100 31.823 0.107 0.000 0.818 45 V HN 0.169 nan 8.190 nan 0.000 0.451 46 A N 1.766 124.597 122.820 0.018 0.000 3.200 46 A HA 0.521 4.841 4.320 -0.000 0.000 0.274 46 A C -2.943 174.628 177.584 -0.022 0.000 1.220 46 A CA -0.745 51.287 52.037 -0.008 0.000 0.904 46 A CB 0.377 19.362 19.000 -0.025 0.000 1.415 46 A HN 0.266 nan 8.150 nan 0.000 0.630 47 P HA 0.257 nan 4.420 nan 0.000 0.266 47 P C 1.113 178.378 177.300 -0.060 0.000 1.195 47 P CA 2.009 65.084 63.100 -0.041 0.000 0.768 47 P CB 1.015 32.691 31.700 -0.040 0.000 0.838 48 G N 1.460 110.213 108.800 -0.079 0.000 2.184 48 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.264 48 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.264 48 G C 0.238 175.060 174.900 -0.129 0.000 0.975 48 G CA 0.137 45.175 45.100 -0.104 0.000 0.642 48 G HN 0.581 nan 8.290 nan 0.000 0.536 49 K N 0.241 120.581 120.400 -0.101 0.000 2.106 49 K HA 0.785 5.105 4.320 -0.000 0.000 0.246 49 K C -0.245 176.282 176.600 -0.122 0.000 0.987 49 K CA -0.312 55.890 56.287 -0.141 0.000 0.904 49 K CB 1.716 34.149 32.500 -0.112 0.000 1.071 49 K HN 0.155 nan 8.250 nan 0.000 0.453 50 S N 0.484 116.041 115.700 -0.237 0.000 2.533 50 S HA 0.348 4.818 4.470 -0.000 0.000 0.271 50 S C -0.639 173.870 174.600 -0.153 0.000 1.143 50 S CA -0.785 57.280 58.200 -0.225 0.000 0.891 50 S CB 1.188 64.206 63.200 -0.305 0.000 1.105 50 S HN 0.368 nan 8.310 nan 0.000 0.468 51 I N 2.566 122.991 120.570 -0.241 0.000 2.683 51 I HA 0.476 4.646 4.170 -0.000 0.000 0.286 51 I C 0.991 177.196 176.117 0.146 0.000 1.175 51 I CA 1.349 62.560 61.300 -0.147 0.000 1.429 51 I CB -0.035 37.803 38.000 -0.270 0.000 1.371 51 I HN 0.771 nan 8.210 nan 0.000 0.569 52 G N 2.778 111.684 108.800 0.176 0.000 2.473 52 G HA2 0.534 4.494 3.960 -0.000 0.000 0.298 52 G HA3 0.534 4.494 3.960 -0.000 0.000 0.298 52 G C -0.049 174.905 174.900 0.090 0.000 1.575 52 G CA -0.060 45.115 45.100 0.125 0.000 0.846 52 G HN 1.032 nan 8.290 nan 0.000 0.585 53 G N 0.242 109.105 108.800 0.103 0.000 2.201 53 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.212 53 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.212 53 G C -0.010 174.959 174.900 0.116 0.000 0.994 53 G CA 0.336 45.533 45.100 0.163 0.000 0.644 53 G HN 0.824 nan 8.290 nan 0.000 0.508 54 D N 0.946 121.406 120.400 0.100 0.000 2.382 54 D HA 0.255 4.895 4.640 -0.000 0.000 0.240 54 D C 0.847 177.194 176.300 0.078 0.000 1.146 54 D CA -0.244 53.811 54.000 0.091 0.000 0.897 54 D CB 1.158 42.024 40.800 0.111 0.000 1.197 54 D HN 0.178 nan 8.370 nan 0.000 0.432 55 I N 2.299 122.906 120.570 0.061 0.000 2.618 55 I HA -0.001 4.169 4.170 -0.000 0.000 0.284 55 I C -0.748 175.436 176.117 0.112 0.000 1.146 55 I CA 0.068 61.398 61.300 0.049 0.000 1.425 55 I CB -0.078 37.931 38.000 0.014 0.000 1.383 55 I HN 0.172 nan 8.210 nan 0.000 0.562 56 F N 6.661 126.592 119.950 -0.031 0.000 2.411 56 F HA 0.311 4.838 4.527 -0.000 0.000 0.352 56 F C 0.993 176.766 175.800 -0.045 0.000 1.123 56 F CA -0.328 57.650 58.000 -0.037 0.000 1.044 56 F CB 1.338 40.319 39.000 -0.032 0.000 1.135 56 F HN 0.491 nan 8.300 nan 0.000 0.461 57 S N 3.802 119.095 115.700 -0.678 0.000 2.593 57 S HA -0.067 4.403 4.470 -0.000 0.000 0.217 57 S C 0.550 174.736 174.600 -0.690 0.000 0.966 57 S CA 0.357 58.240 58.200 -0.529 0.000 0.914 57 S CB -0.838 62.145 63.200 -0.363 0.000 0.776 57 S HN 0.792 nan 8.310 nan 0.000 0.523 58 N N 1.940 119.830 118.700 -1.350 0.000 2.699 58 N HA -0.221 4.519 4.740 -0.000 0.000 0.256 58 N C 0.598 175.816 175.510 -0.487 0.000 0.993 58 N CA 0.266 52.797 53.050 -0.865 0.000 0.759 58 N CB -0.955 37.200 38.487 -0.552 0.000 0.906 58 N HN 0.424 nan 8.380 nan 0.000 0.541 59 R N 0.192 120.401 120.500 -0.486 0.000 2.211 59 R HA -0.119 4.221 4.340 -0.000 0.000 0.240 59 R C 0.614 176.812 176.300 -0.171 0.000 1.144 59 R CA 1.486 57.418 56.100 -0.281 0.000 0.992 59 R CB -0.023 30.121 30.300 -0.260 0.000 0.869 59 R HN 0.581 nan 8.270 nan 0.000 0.462 60 E N -0.727 119.391 120.200 -0.138 0.000 2.651 60 E HA 0.112 4.462 4.350 -0.000 0.000 0.208 60 E C 0.254 176.811 176.600 -0.072 0.000 0.997 60 E CA 0.027 56.384 56.400 -0.071 0.000 1.020 60 E CB 1.201 30.893 29.700 -0.013 0.000 1.052 60 E HN 0.417 nan 8.360 nan 0.000 0.465 61 G N 2.404 111.130 108.800 -0.123 0.000 2.269 61 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.277 61 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.277 61 G C 0.922 175.747 174.900 -0.126 0.000 1.008 61 G CA 1.149 46.175 45.100 -0.123 0.000 0.774 61 G HN 0.286 nan 8.290 nan 0.000 0.511 62 K N -0.958 119.363 120.400 -0.131 0.000 2.025 62 K HA 0.125 4.445 4.320 -0.000 0.000 0.207 62 K C 1.549 177.963 176.600 -0.310 0.000 1.049 62 K CA 0.642 56.869 56.287 -0.100 0.000 0.933 62 K CB -0.041 32.542 32.500 0.138 0.000 0.714 62 K HN 0.451 nan 8.250 nan 0.000 0.438 63 L N 3.127 123.980 121.223 -0.616 0.000 2.439 63 L HA 0.133 4.473 4.340 -0.000 0.000 0.269 63 L C -2.033 174.580 176.870 -0.429 0.000 1.179 63 L CA -2.040 52.265 54.840 -0.891 0.000 0.828 63 L CB 0.070 41.139 42.059 -1.651 0.000 1.106 63 L HN 0.039 nan 8.230 nan 0.000 0.467 64 P HA 0.091 nan 4.420 nan 0.000 0.271 64 P C -0.381 177.061 177.300 0.237 0.000 1.226 64 P CA -0.096 63.035 63.100 0.051 0.000 0.765 64 P CB 0.941 32.711 31.700 0.116 0.000 0.835 65 G N 2.527 111.408 108.800 0.136 0.000 2.417 65 G HA2 0.605 4.565 3.960 -0.000 0.000 0.334 65 G HA3 0.605 4.565 3.960 -0.000 0.000 0.334 65 G C -1.108 173.835 174.900 0.070 0.000 1.150 65 G CA -0.555 44.635 45.100 0.149 0.000 0.923 65 G HN 0.573 nan 8.290 nan 0.000 0.485 66 K N -0.211 120.209 120.400 0.032 0.000 2.533 66 K HA 0.493 4.813 4.320 -0.000 0.000 0.272 66 K C -0.504 176.080 176.600 -0.026 0.000 0.985 66 K CA -0.647 55.637 56.287 -0.005 0.000 0.876 66 K CB 2.094 34.579 32.500 -0.025 0.000 1.452 66 K HN 0.517 nan 8.250 nan 0.000 0.439 67 S N 0.802 116.486 115.700 -0.027 0.000 2.506 67 S HA 0.325 4.795 4.470 -0.000 0.000 0.291 67 S C 0.859 175.428 174.600 -0.051 0.000 1.230 67 S CA 1.572 59.752 58.200 -0.032 0.000 1.107 67 S CB -0.680 62.505 63.200 -0.024 0.000 0.942 67 S HN 0.914 nan 8.310 nan 0.000 0.502 68 G N 4.205 112.969 108.800 -0.060 0.000 2.176 68 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.232 68 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.232 68 G C 0.107 174.930 174.900 -0.129 0.000 0.986 68 G CA 0.171 45.222 45.100 -0.081 0.000 0.643 68 G HN 0.848 nan 8.290 nan 0.000 0.522 69 R N 1.410 121.821 120.500 -0.149 0.000 2.234 69 R HA 0.549 4.889 4.340 -0.000 0.000 0.324 69 R C 0.344 176.478 176.300 -0.276 0.000 1.054 69 R CA 0.560 56.499 56.100 -0.268 0.000 0.912 69 R CB 0.440 30.564 30.300 -0.293 0.000 1.030 69 R HN 0.342 nan 8.270 nan 0.000 0.455 70 T N 0.775 115.112 114.554 -0.362 0.000 2.912 70 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 70 T C -0.783 173.677 174.700 -0.400 0.000 1.030 70 T CA -0.786 61.166 62.100 -0.246 0.000 1.020 70 T CB 1.048 69.819 68.868 -0.162 0.000 1.056 70 T HN 0.572 nan 8.240 nan 0.000 0.480 71 W N 0.552 121.755 121.300 -0.161 0.000 2.719 71 W HA 0.751 5.411 4.660 -0.000 0.000 0.352 71 W C 0.458 176.847 176.519 -0.218 0.000 1.085 71 W CA -1.038 56.197 57.345 -0.183 0.000 1.187 71 W CB 1.746 31.201 29.460 -0.008 0.000 1.417 71 W HN 0.605 nan 8.180 nan 0.000 0.557 72 R N 0.974 121.347 120.500 -0.212 0.000 2.855 72 R HA 0.587 4.927 4.340 -0.000 0.000 0.266 72 R C -0.890 175.212 176.300 -0.330 0.000 1.034 72 R CA -1.204 54.686 56.100 -0.351 0.000 0.944 72 R CB 2.647 32.539 30.300 -0.680 0.000 1.219 72 R HN 0.677 nan 8.270 nan 0.000 0.474 73 E N 0.018 120.175 120.200 -0.072 0.000 2.433 73 E HA 0.818 5.168 4.350 -0.000 0.000 0.273 73 E C -1.731 174.946 176.600 0.127 0.000 0.950 73 E CA -1.208 55.218 56.400 0.043 0.000 0.796 73 E CB 2.362 32.098 29.700 0.059 0.000 1.330 73 E HN 0.620 nan 8.360 nan 0.000 0.455 74 A N 1.572 124.458 122.820 0.109 0.000 2.566 74 A HA 0.468 4.788 4.320 -0.000 0.000 0.297 74 A C -1.621 176.019 177.584 0.093 0.000 1.059 74 A CA -0.909 51.148 52.037 0.033 0.000 0.691 74 A CB 1.420 20.230 19.000 -0.316 0.000 1.282 74 A HN 0.623 nan 8.150 nan 0.000 0.401 75 D N 0.667 121.164 120.400 0.161 0.000 2.368 75 D HA 0.524 5.164 4.640 -0.000 0.000 0.240 75 D C -0.049 176.328 176.300 0.128 0.000 1.169 75 D CA 0.573 54.641 54.000 0.114 0.000 0.906 75 D CB 0.590 41.417 40.800 0.045 0.000 1.187 75 D HN 0.316 nan 8.370 nan 0.000 0.435 76 I N 0.954 121.516 120.570 -0.013 0.000 2.686 76 I HA 0.179 4.349 4.170 -0.000 0.000 0.295 76 I C 0.233 176.253 176.117 -0.161 0.000 1.114 76 I CA -0.538 60.650 61.300 -0.187 0.000 1.038 76 I CB 1.565 39.159 38.000 -0.676 0.000 1.238 76 I HN 0.598 nan 8.210 nan 0.000 0.420 77 N N 2.294 120.908 118.700 -0.144 0.000 2.850 77 N HA -0.277 4.463 4.740 -0.000 0.000 0.249 77 N C -0.508 175.001 175.510 -0.002 0.000 1.060 77 N CA 0.496 53.495 53.050 -0.084 0.000 0.825 77 N CB -1.103 37.332 38.487 -0.086 0.000 1.132 77 N HN 0.564 nan 8.380 nan 0.000 0.564 78 Y N 1.369 121.612 120.300 -0.096 0.000 2.304 78 Y HA 0.395 4.944 4.550 -0.000 0.000 0.328 78 Y C 1.542 177.384 175.900 -0.098 0.000 1.123 78 Y CA 1.038 59.091 58.100 -0.078 0.000 1.218 78 Y CB 1.022 39.438 38.460 -0.074 0.000 1.207 78 Y HN 0.175 nan 8.280 nan 0.000 0.495 79 T N -0.528 113.488 114.554 -0.896 0.000 3.358 79 T HA 0.368 4.717 4.350 -0.000 0.000 0.263 79 T C 0.100 174.244 174.700 -0.926 0.000 0.998 79 T CA 0.522 62.217 62.100 -0.675 0.000 1.130 79 T CB -0.443 68.210 68.868 -0.359 0.000 1.165 79 T HN 0.695 nan 8.240 nan 0.000 0.426 80 S N -0.708 114.422 115.700 -0.950 0.000 2.672 80 S HA 0.703 5.173 4.470 -0.000 0.000 0.271 80 S C 0.592 175.010 174.600 -0.303 0.000 1.171 80 S CA -0.070 57.790 58.200 -0.567 0.000 0.817 80 S CB 1.016 64.049 63.200 -0.277 0.000 1.150 80 S HN 1.771 nan 8.310 nan 0.000 0.478 81 G N 0.471 109.198 108.800 -0.122 0.000 2.528 81 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.262 81 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.262 81 G C -0.721 174.168 174.900 -0.019 0.000 1.200 81 G CA 0.071 45.074 45.100 -0.162 0.000 0.951 81 G HN 1.103 nan 8.290 nan 0.000 0.566 82 F N 2.302 122.383 119.950 0.218 0.000 2.384 82 F HA 0.584 5.111 4.527 -0.000 0.000 0.338 82 F C 1.649 177.607 175.800 0.263 0.000 1.103 82 F CA -0.415 57.720 58.000 0.224 0.000 1.157 82 F CB 0.894 39.972 39.000 0.130 0.000 1.167 82 F HN 0.460 nan 8.300 nan 0.000 0.529 83 R N 2.042 122.779 120.500 0.394 0.000 2.697 83 R HA 0.018 4.358 4.340 -0.000 0.000 0.265 83 R C 0.222 176.637 176.300 0.192 0.000 1.009 83 R CA -0.147 56.078 56.100 0.209 0.000 1.099 83 R CB 0.072 30.422 30.300 0.082 0.000 0.965 83 R HN 0.728 nan 8.270 nan 0.000 0.428 84 N N -0.367 118.428 118.700 0.158 0.000 2.645 84 N HA 0.045 4.785 4.740 -0.000 0.000 0.308 84 N C 0.090 175.609 175.510 0.016 0.000 1.335 84 N CA -0.506 52.595 53.050 0.085 0.000 0.909 84 N CB 0.193 38.737 38.487 0.095 0.000 1.109 84 N HN 0.462 nan 8.380 nan 0.000 0.555 85 S N -2.978 112.722 115.700 0.001 0.000 2.602 85 S HA 0.257 4.727 4.470 -0.000 0.000 0.240 85 S C -0.908 173.699 174.600 0.011 0.000 0.992 85 S CA -0.704 57.489 58.200 -0.012 0.000 0.971 85 S CB -0.621 62.563 63.200 -0.027 0.000 0.855 85 S HN 0.420 nan 8.310 nan 0.000 0.481 86 D N 2.599 123.023 120.400 0.040 0.000 2.233 86 D HA 0.517 5.157 4.640 -0.000 0.000 0.240 86 D C 0.002 176.328 176.300 0.042 0.000 1.074 86 D CA -0.203 53.856 54.000 0.098 0.000 0.838 86 D CB 1.024 41.871 40.800 0.078 0.000 1.124 86 D HN 0.171 nan 8.370 nan 0.000 0.475 87 R N 1.530 122.092 120.500 0.103 0.000 2.698 87 R HA 0.536 4.876 4.340 -0.000 0.000 0.275 87 R C -0.753 175.694 176.300 0.244 0.000 1.001 87 R CA -0.782 55.358 56.100 0.066 0.000 0.896 87 R CB 2.360 32.574 30.300 -0.142 0.000 1.218 87 R HN 0.457 nan 8.270 nan 0.000 0.462 88 I N 2.859 123.556 120.570 0.212 0.000 2.441 88 I HA 0.385 4.555 4.170 -0.000 0.000 0.295 88 I C -1.115 175.154 176.117 0.254 0.000 0.994 88 I CA -0.981 60.501 61.300 0.303 0.000 1.144 88 I CB 1.099 39.272 38.000 0.288 0.000 1.314 88 I HN 0.250 nan 8.210 nan 0.000 0.445 89 L N 8.414 129.802 121.223 0.276 0.000 2.341 89 L HA 0.465 4.805 4.340 -0.000 0.000 0.278 89 L C -1.045 176.145 176.870 0.533 0.000 1.005 89 L CA -0.702 54.269 54.840 0.217 0.000 0.818 89 L CB 1.022 43.006 42.059 -0.124 0.000 1.259 89 L HN 0.555 nan 8.230 nan 0.000 0.418 90 Y N 0.011 120.542 120.300 0.386 0.000 2.406 90 Y HA 0.728 5.278 4.550 -0.000 0.000 0.340 90 Y C 0.115 176.039 175.900 0.039 0.000 0.975 90 Y CA -1.353 56.927 58.100 0.299 0.000 1.056 90 Y CB 1.243 39.847 38.460 0.239 0.000 1.210 90 Y HN 0.589 nan 8.280 nan 0.000 0.448 91 S N 0.677 116.129 115.700 -0.414 0.000 2.693 91 S HA 0.305 4.775 4.470 -0.000 0.000 0.276 91 S C 0.993 175.035 174.600 -0.930 0.000 1.192 91 S CA -0.123 57.428 58.200 -1.083 0.000 0.994 91 S CB 1.182 63.279 63.200 -1.839 0.000 1.012 91 S HN 1.034 nan 8.310 nan 0.000 0.550 92 S N 0.197 115.370 115.700 -0.878 0.000 2.419 92 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 92 S C 0.867 174.876 174.600 -0.984 0.000 1.016 92 S CA 1.102 58.793 58.200 -0.848 0.000 0.974 92 S CB -0.859 62.035 63.200 -0.510 0.000 0.786 92 S HN 0.898 nan 8.310 nan 0.000 0.492 93 D N -0.868 119.090 120.400 -0.737 0.000 2.358 93 D HA 0.052 4.692 4.640 -0.000 0.000 0.224 93 D C -0.349 175.782 176.300 -0.282 0.000 1.123 93 D CA -0.659 53.073 54.000 -0.446 0.000 0.833 93 D CB -1.326 39.336 40.800 -0.230 0.000 0.946 93 D HN 0.643 nan 8.370 nan 0.000 0.505 94 W N 0.125 121.312 121.300 -0.188 0.000 4.543 94 W HA -0.213 4.447 4.660 -0.000 0.000 0.375 94 W C -0.543 175.961 176.519 -0.025 0.000 1.434 94 W CA -0.449 56.828 57.345 -0.114 0.000 0.818 94 W CB -2.306 27.048 29.460 -0.175 0.000 2.575 94 W HN 0.046 nan 8.180 nan 0.000 1.345 95 L N 1.266 122.524 121.223 0.058 0.000 2.375 95 L HA 0.622 4.962 4.340 -0.000 0.000 0.271 95 L C 0.871 177.955 176.870 0.357 0.000 1.107 95 L CA -0.787 54.171 54.840 0.197 0.000 0.806 95 L CB 0.673 42.877 42.059 0.241 0.000 1.146 95 L HN -0.038 nan 8.230 nan 0.000 0.447 96 I N 2.025 122.791 120.570 0.327 0.000 2.478 96 I HA 0.357 4.527 4.170 -0.000 0.000 0.287 96 I C -1.088 175.144 176.117 0.192 0.000 1.042 96 I CA -0.509 61.006 61.300 0.359 0.000 1.067 96 I CB 1.657 39.812 38.000 0.259 0.000 1.233 96 I HN 0.395 nan 8.210 nan 0.000 0.431 97 Y N 4.751 125.209 120.300 0.265 0.000 2.659 97 Y HA 0.648 5.198 4.550 -0.000 0.000 0.333 97 Y C -0.232 175.770 175.900 0.170 0.000 1.064 97 Y CA -0.831 57.369 58.100 0.167 0.000 1.141 97 Y CB 2.080 40.584 38.460 0.072 0.000 1.316 97 Y HN 0.441 nan 8.280 nan 0.000 0.509 98 K N -0.892 119.692 120.400 0.306 0.000 2.536 98 K HA 0.776 5.096 4.320 -0.000 0.000 0.269 98 K C -1.622 175.051 176.600 0.122 0.000 0.965 98 K CA -0.921 55.475 56.287 0.182 0.000 0.860 98 K CB 2.404 34.800 32.500 -0.173 0.000 1.423 98 K HN 0.542 nan 8.250 nan 0.000 0.438 99 T N -0.013 114.569 114.554 0.046 0.000 2.952 99 T HA 0.358 4.708 4.350 -0.000 0.000 0.305 99 T C -0.194 174.471 174.700 -0.058 0.000 1.064 99 T CA -0.175 61.827 62.100 -0.163 0.000 1.008 99 T CB 1.583 70.178 68.868 -0.454 0.000 1.078 99 T HN 0.812 nan 8.240 nan 0.000 0.459 100 T N -0.360 114.143 114.554 -0.085 0.000 3.043 100 T HA 0.239 4.589 4.350 -0.000 0.000 0.272 100 T C 0.147 174.835 174.700 -0.020 0.000 0.990 100 T CA 0.031 62.141 62.100 0.017 0.000 0.897 100 T CB -0.008 68.878 68.868 0.031 0.000 1.111 100 T HN 0.609 nan 8.240 nan 0.000 0.529 101 D N 0.458 120.810 120.400 -0.080 0.000 2.891 101 D HA 0.118 4.758 4.640 -0.000 0.000 0.312 101 D C 0.095 176.402 176.300 0.012 0.000 1.354 101 D CA -0.738 53.239 54.000 -0.038 0.000 0.838 101 D CB -1.441 39.324 40.800 -0.058 0.000 1.117 101 D HN 0.565 nan 8.370 nan 0.000 0.473 102 H N 0.982 119.959 119.070 -0.155 0.000 2.591 102 H HA -0.296 4.260 4.556 -0.000 0.000 0.325 102 H C -0.471 174.874 175.328 0.028 0.000 1.096 102 H CA 0.567 56.542 56.048 -0.121 0.000 1.108 102 H CB -1.214 28.586 29.762 0.063 0.000 1.590 102 H HN 0.433 nan 8.280 nan 0.000 0.399 103 Y N -2.112 118.071 120.300 -0.194 0.000 4.604 103 Y HA -0.412 4.138 4.550 -0.000 0.000 0.230 103 Y C 1.688 177.333 175.900 -0.424 0.000 1.066 103 Y CA 1.394 59.287 58.100 -0.346 0.000 1.990 103 Y CB -2.003 36.465 38.460 0.013 0.000 1.619 103 Y HN 0.569 nan 8.280 nan 0.000 0.649 104 Q N -0.368 119.286 119.800 -0.244 0.000 2.062 104 Q HA 0.042 4.382 4.340 -0.000 0.000 0.196 104 Q C 0.529 176.369 176.000 -0.266 0.000 0.967 104 Q CA 1.610 57.317 55.803 -0.160 0.000 0.832 104 Q CB 0.296 28.986 28.738 -0.079 0.000 0.899 104 Q HN 0.405 nan 8.270 nan 0.000 0.442 105 T N 0.083 114.382 114.554 -0.425 0.000 2.893 105 T HA 0.556 4.906 4.350 -0.000 0.000 0.291 105 T C -1.213 173.148 174.700 -0.564 0.000 1.028 105 T CA -0.483 61.416 62.100 -0.335 0.000 0.995 105 T CB 0.993 69.769 68.868 -0.152 0.000 1.051 105 T HN -0.081 nan 8.240 nan 0.000 0.470 106 F N 1.636 121.593 119.950 0.013 0.000 2.547 106 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 106 F C 0.496 176.394 175.800 0.163 0.000 1.121 106 F CA -0.826 57.206 58.000 0.053 0.000 0.911 106 F CB 2.270 41.255 39.000 -0.026 0.000 1.179 106 F HN 0.535 nan 8.300 nan 0.000 0.443 107 T N -0.408 114.360 114.554 0.357 0.000 2.886 107 T HA 0.401 4.751 4.350 -0.000 0.000 0.292 107 T C -0.811 173.902 174.700 0.021 0.000 1.012 107 T CA -1.133 61.097 62.100 0.216 0.000 0.982 107 T CB 1.879 70.773 68.868 0.043 0.000 1.018 107 T HN 0.615 nan 8.240 nan 0.000 0.451 108 K N 2.540 122.751 120.400 -0.316 0.000 2.451 108 K HA 0.247 4.567 4.320 -0.000 0.000 0.280 108 K C 0.719 177.120 176.600 -0.332 0.000 1.020 108 K CA -0.256 55.539 56.287 -0.820 0.000 1.008 108 K CB 0.194 32.282 32.500 -0.686 0.000 0.917 108 K HN 0.801 nan 8.250 nan 0.000 0.478 109 I N 0.005 120.421 120.570 -0.257 0.000 4.338 109 I HA 0.360 4.530 4.170 -0.000 0.000 0.329 109 I C 0.005 176.094 176.117 -0.047 0.000 1.378 109 I CA -0.627 60.612 61.300 -0.103 0.000 1.170 109 I CB 0.613 38.585 38.000 -0.046 0.000 1.206 109 I HN 0.402 nan 8.210 nan 0.000 0.432 110 R N 0.000 120.463 120.500 -0.061 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.106 56.100 0.010 0.000 0.921 110 R CB 0.000 30.340 30.300 0.067 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535