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 3hb3_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIELTQTPVS LSASVGETVT ITcRASENIY SYLAWYQQKQ GKSPQFLVYN DATA SEQUENCE AKTLGEGVPS RFSGSGSGTQ FSLKINSLLP EDFGSYYcQH HYGTPPLTFG DATA SEQUENCE GGTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.314 176.300 0.024 0.000 2.045 1 D CA 0.000 54.026 54.000 0.042 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 I N -0.775 119.798 120.570 0.006 0.000 3.433 2 I HA 0.456 4.626 4.170 -0.000 0.000 0.265 2 I C 0.505 176.609 176.117 -0.022 0.000 1.186 2 I CA 0.028 61.307 61.300 -0.036 0.000 1.008 2 I CB 0.516 38.441 38.000 -0.126 0.000 1.552 2 I HN 0.054 nan 8.210 nan 0.000 0.790 3 E N 1.410 121.595 120.200 -0.025 0.000 2.369 3 E HA 0.724 5.074 4.350 -0.000 0.000 0.270 3 E C -1.547 175.055 176.600 0.002 0.000 0.909 3 E CA -0.974 55.428 56.400 0.003 0.000 0.775 3 E CB 2.252 31.964 29.700 0.019 0.000 1.270 3 E HN 0.595 nan 8.360 nan 0.000 0.445 4 L N 0.716 121.955 121.223 0.025 0.000 2.408 4 L HA 0.491 4.831 4.340 -0.000 0.000 0.268 4 L C -0.848 176.054 176.870 0.052 0.000 0.986 4 L CA -0.623 54.234 54.840 0.027 0.000 0.820 4 L CB 2.629 44.691 42.059 0.005 0.000 1.303 4 L HN 0.610 nan 8.230 nan 0.000 0.411 5 T N 1.814 116.405 114.554 0.062 0.000 2.824 5 T HA 0.391 4.741 4.350 -0.000 0.000 0.282 5 T C -0.932 173.822 174.700 0.089 0.000 0.993 5 T CA -0.465 61.677 62.100 0.071 0.000 0.967 5 T CB 1.911 70.815 68.868 0.061 0.000 0.960 5 T HN 0.489 nan 8.240 nan 0.000 0.441 6 Q N 2.137 121.992 119.800 0.092 0.000 2.337 6 Q HA 0.692 5.032 4.340 -0.000 0.000 0.266 6 Q C -0.828 175.235 176.000 0.105 0.000 1.023 6 Q CA -0.650 55.224 55.803 0.119 0.000 0.829 6 Q CB 1.278 30.087 28.738 0.119 0.000 1.306 6 Q HN 0.829 nan 8.270 nan 0.000 0.449 7 T N 0.552 115.177 114.554 0.118 0.000 2.883 7 T HA 0.667 5.017 4.350 -0.000 0.000 0.301 7 T C -2.834 171.916 174.700 0.084 0.000 1.158 7 T CA -1.809 60.342 62.100 0.085 0.000 1.007 7 T CB 1.661 70.569 68.868 0.066 0.000 1.186 7 T HN 0.407 nan 8.240 nan 0.000 0.499 8 P HA 0.223 nan 4.420 nan 0.000 0.274 8 P C 1.191 178.523 177.300 0.052 0.000 1.237 8 P CA -0.470 62.658 63.100 0.047 0.000 0.793 8 P CB 0.762 32.483 31.700 0.034 0.000 0.977 9 V N 0.261 120.202 119.914 0.046 0.000 2.469 9 V HA -0.153 3.967 4.120 -0.000 0.000 0.251 9 V C 1.379 177.498 176.094 0.042 0.000 1.064 9 V CA 2.524 64.848 62.300 0.041 0.000 1.066 9 V CB -0.884 30.962 31.823 0.037 0.000 0.667 9 V HN 0.919 nan 8.190 nan 0.000 0.461 10 S N -0.497 115.230 115.700 0.045 0.000 2.547 10 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 10 S C -1.198 173.434 174.600 0.054 0.000 1.150 10 S CA -0.727 57.505 58.200 0.054 0.000 0.850 10 S CB 2.132 65.363 63.200 0.051 0.000 1.118 10 S HN 0.572 nan 8.310 nan 0.000 0.461 11 L N -0.693 120.571 121.223 0.069 0.000 2.556 11 L HA 0.907 5.247 4.340 -0.000 0.000 0.257 11 L C -1.283 175.647 176.870 0.100 0.000 0.955 11 L CA -0.670 54.209 54.840 0.065 0.000 0.850 11 L CB 1.783 43.866 42.059 0.040 0.000 1.398 11 L HN 0.599 nan 8.230 nan 0.000 0.412 12 S N 1.291 117.045 115.700 0.089 0.000 2.475 12 S HA 0.980 5.449 4.470 -0.000 0.000 0.298 12 S C -0.129 174.547 174.600 0.126 0.000 1.119 12 S CA 0.019 58.287 58.200 0.114 0.000 1.085 12 S CB 1.605 64.843 63.200 0.062 0.000 1.028 12 S HN 1.071 nan 8.310 nan 0.000 0.489 13 A N 1.814 124.766 122.820 0.220 0.000 2.525 13 A HA 0.940 5.260 4.320 -0.000 0.000 0.291 13 A C -0.506 177.227 177.584 0.248 0.000 1.268 13 A CA -0.698 51.453 52.037 0.190 0.000 0.712 13 A CB 1.167 20.252 19.000 0.142 0.000 1.320 13 A HN 0.904 nan 8.150 nan 0.000 0.456 14 S N -0.930 114.893 115.700 0.205 0.000 2.634 14 S HA 0.626 5.096 4.470 -0.000 0.000 0.296 14 S C -0.475 174.266 174.600 0.236 0.000 1.104 14 S CA -0.438 57.874 58.200 0.187 0.000 0.920 14 S CB 1.210 64.452 63.200 0.070 0.000 1.111 14 S HN 1.440 nan 8.310 nan 0.000 0.493 15 V N 2.545 122.594 119.914 0.224 0.000 2.720 15 V HA 0.396 4.516 4.120 -0.000 0.000 0.307 15 V C 1.778 177.918 176.094 0.078 0.000 1.071 15 V CA 2.283 64.691 62.300 0.179 0.000 1.199 15 V CB 0.105 32.014 31.823 0.142 0.000 0.900 15 V HN 1.734 nan 8.190 nan 0.000 0.494 16 G N 3.628 112.448 108.800 0.033 0.000 2.234 16 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 16 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 16 G C 0.214 175.100 174.900 -0.024 0.000 0.997 16 G CA 0.265 45.365 45.100 -0.000 0.000 0.623 16 G HN 0.645 nan 8.290 nan 0.000 0.514 17 E N 0.222 120.410 120.200 -0.020 0.000 2.385 17 E HA 0.589 4.939 4.350 -0.000 0.000 0.254 17 E C -0.224 176.323 176.600 -0.089 0.000 1.228 17 E CA 0.275 56.651 56.400 -0.039 0.000 0.956 17 E CB 0.617 30.310 29.700 -0.012 0.000 1.116 17 E HN 0.154 nan 8.360 nan 0.000 0.507 18 T N 0.565 115.062 114.554 -0.096 0.000 2.886 18 T HA 0.489 4.838 4.350 -0.000 0.000 0.292 18 T C -0.877 173.742 174.700 -0.135 0.000 1.012 18 T CA -0.761 61.257 62.100 -0.137 0.000 0.982 18 T CB 1.289 70.088 68.868 -0.116 0.000 1.018 18 T HN 0.356 nan 8.240 nan 0.000 0.451 19 V N -0.003 119.802 119.914 -0.182 0.000 3.130 19 V HA 0.986 5.106 4.120 -0.000 0.000 0.310 19 V C -0.844 175.127 176.094 -0.205 0.000 1.158 19 V CA -0.773 61.426 62.300 -0.169 0.000 1.029 19 V CB 2.224 33.940 31.823 -0.178 0.000 1.057 19 V HN 0.814 nan 8.190 nan 0.000 0.436 20 T N 2.513 116.964 114.554 -0.170 0.000 2.952 20 T HA 0.745 5.095 4.350 -0.000 0.000 0.305 20 T C -0.898 173.712 174.700 -0.150 0.000 1.064 20 T CA -0.170 61.824 62.100 -0.177 0.000 1.008 20 T CB 1.422 70.218 68.868 -0.120 0.000 1.078 20 T HN 0.744 nan 8.240 nan 0.000 0.459 21 I N 1.853 122.311 120.570 -0.188 0.000 2.608 21 I HA 0.510 4.680 4.170 -0.000 0.000 0.295 21 I C -0.233 175.903 176.117 0.031 0.000 1.049 21 I CA -0.608 60.639 61.300 -0.089 0.000 1.063 21 I CB 2.538 40.442 38.000 -0.161 0.000 1.248 21 I HN 0.504 nan 8.210 nan 0.000 0.424 22 T N 3.905 118.566 114.554 0.179 0.000 2.863 22 T HA 0.390 4.739 4.350 -0.000 0.000 0.285 22 T C -1.292 173.635 174.700 0.378 0.000 1.009 22 T CA -0.422 61.838 62.100 0.265 0.000 0.989 22 T CB 1.692 70.647 68.868 0.144 0.000 1.004 22 T HN 0.632 nan 8.240 nan 0.000 0.455 23 c N 3.986 122.852 118.600 0.445 0.000 2.482 23 c HA 0.836 5.406 4.570 -0.000 0.000 0.317 23 c C -0.551 173.709 174.090 0.285 0.000 1.197 23 c CA -0.746 55.759 56.329 0.293 0.000 1.432 23 c CB 0.412 43.007 42.510 0.142 0.000 2.062 23 c HN 1.061 nan 8.230 nan 0.000 0.471 24 R N 4.613 125.223 120.500 0.184 0.000 2.561 24 R HA 0.769 5.109 4.340 -0.000 0.000 0.297 24 R C -0.785 175.591 176.300 0.127 0.000 0.969 24 R CA -0.182 56.023 56.100 0.175 0.000 0.879 24 R CB 1.602 31.970 30.300 0.113 0.000 1.178 24 R HN 0.902 nan 8.270 nan 0.000 0.445 25 A N 2.021 124.930 122.820 0.147 0.000 2.303 25 A HA 0.279 4.599 4.320 -0.000 0.000 0.317 25 A C 0.854 178.451 177.584 0.022 0.000 1.149 25 A CA -0.288 51.787 52.037 0.063 0.000 0.822 25 A CB 1.274 20.311 19.000 0.062 0.000 1.131 25 A HN 0.960 nan 8.150 nan 0.000 0.493 26 S N 0.517 116.211 115.700 -0.010 0.000 2.607 26 S HA 0.114 4.584 4.470 -0.000 0.000 0.224 26 S C 0.318 174.901 174.600 -0.029 0.000 0.969 26 S CA 0.875 59.068 58.200 -0.013 0.000 0.927 26 S CB -0.284 62.908 63.200 -0.013 0.000 0.772 26 S HN 0.727 nan 8.310 nan 0.000 0.533 27 E N 0.485 120.657 120.200 -0.047 0.000 2.388 27 E HA 0.181 4.531 4.350 -0.000 0.000 0.282 27 E C -1.705 174.839 176.600 -0.094 0.000 1.026 27 E CA -0.860 55.498 56.400 -0.070 0.000 0.820 27 E CB 0.901 30.551 29.700 -0.084 0.000 1.226 27 E HN 0.172 nan 8.360 nan 0.000 0.432 28 N N 2.434 121.062 118.700 -0.120 0.000 2.374 28 N HA -0.042 4.698 4.740 -0.000 0.000 0.269 28 N C 0.471 175.830 175.510 -0.251 0.000 1.310 28 N CA 0.595 53.541 53.050 -0.172 0.000 0.877 28 N CB 0.230 38.570 38.487 -0.245 0.000 1.096 28 N HN 0.539 nan 8.380 nan 0.000 0.484 29 I N 0.758 121.268 120.570 -0.099 0.000 4.082 29 I HA 0.256 4.425 4.170 -0.000 0.000 0.337 29 I C -0.175 176.023 176.117 0.134 0.000 1.352 29 I CA -0.475 60.801 61.300 -0.040 0.000 1.097 29 I CB -0.211 37.721 38.000 -0.113 0.000 1.048 29 I HN 0.296 nan 8.210 nan 0.000 0.393 30 Y N 1.791 122.138 120.300 0.079 0.000 2.910 30 Y HA -0.395 4.155 4.550 -0.000 0.000 0.465 30 Y C 2.059 177.919 175.900 -0.067 0.000 1.208 30 Y CA 1.015 59.056 58.100 -0.097 0.000 2.471 30 Y CB -1.813 36.468 38.460 -0.298 0.000 1.242 30 Y HN 0.324 nan 8.280 nan 0.000 0.634 31 S N -1.168 114.391 115.700 -0.236 0.000 2.535 31 S HA 0.188 4.658 4.470 -0.000 0.000 0.214 31 S C 0.236 174.823 174.600 -0.022 0.000 0.980 31 S CA 0.407 58.544 58.200 -0.104 0.000 0.907 31 S CB -0.175 62.892 63.200 -0.223 0.000 0.790 31 S HN 0.375 nan 8.310 nan 0.000 0.510 32 Y N 2.276 122.595 120.300 0.033 0.000 2.851 32 Y HA 0.610 5.160 4.550 -0.000 0.000 0.369 32 Y C -0.122 175.623 175.900 -0.259 0.000 1.226 32 Y CA -1.549 56.390 58.100 -0.269 0.000 1.949 32 Y CB -0.824 37.504 38.460 -0.219 0.000 2.059 32 Y HN 0.231 nan 8.280 nan 0.000 0.420 33 L N 1.057 122.277 121.223 -0.005 0.000 2.356 33 L HA 0.869 5.209 4.340 -0.000 0.000 0.277 33 L C -0.303 176.654 176.870 0.145 0.000 0.996 33 L CA -0.765 53.993 54.840 -0.137 0.000 0.822 33 L CB 1.311 42.872 42.059 -0.831 0.000 1.256 33 L HN 0.243 nan 8.230 nan 0.000 0.413 34 A N 3.542 126.446 122.820 0.141 0.000 2.281 34 A HA 0.811 5.131 4.320 -0.000 0.000 0.329 34 A C -1.713 175.678 177.584 -0.321 0.000 1.122 34 A CA -0.442 51.598 52.037 0.005 0.000 0.850 34 A CB 0.603 19.598 19.000 -0.007 0.000 1.207 34 A HN 0.728 nan 8.150 nan 0.000 0.495 35 W N -0.838 120.345 121.300 -0.196 0.000 2.761 35 W HA 0.671 5.331 4.660 -0.000 0.000 0.340 35 W C -1.333 174.971 176.519 -0.357 0.000 1.072 35 W CA 0.076 57.364 57.345 -0.095 0.000 1.215 35 W CB 1.558 31.022 29.460 0.007 0.000 1.420 35 W HN 0.584 nan 8.180 nan 0.000 0.519 36 Y N 0.877 121.484 120.300 0.511 0.000 2.492 36 Y HA 0.324 4.874 4.550 -0.000 0.000 0.346 36 Y C -0.262 175.824 175.900 0.310 0.000 0.997 36 Y CA -1.353 56.960 58.100 0.355 0.000 1.025 36 Y CB 2.277 40.936 38.460 0.332 0.000 1.263 36 Y HN 0.328 nan 8.280 nan 0.000 0.454 37 Q N 3.084 123.028 119.800 0.240 0.000 2.282 37 Q HA 0.434 4.774 4.340 -0.000 0.000 0.260 37 Q C -1.353 174.644 176.000 -0.005 0.000 0.964 37 Q CA -0.885 54.854 55.803 -0.107 0.000 0.880 37 Q CB 1.875 30.471 28.738 -0.237 0.000 1.286 37 Q HN 0.776 nan 8.270 nan 0.000 0.445 38 Q N 4.014 123.789 119.800 -0.042 0.000 2.310 38 Q HA 0.379 4.719 4.340 -0.000 0.000 0.270 38 Q C -1.347 174.655 176.000 0.003 0.000 1.025 38 Q CA -0.770 55.051 55.803 0.031 0.000 0.772 38 Q CB 1.325 30.129 28.738 0.111 0.000 1.253 38 Q HN 0.502 nan 8.270 nan 0.000 0.450 39 K N 2.464 122.871 120.400 0.012 0.000 2.106 39 K HA 0.215 4.535 4.320 -0.000 0.000 0.246 39 K C -0.410 176.214 176.600 0.039 0.000 0.987 39 K CA -0.943 55.364 56.287 0.032 0.000 0.904 39 K CB 0.889 33.414 32.500 0.042 0.000 1.071 39 K HN 0.617 nan 8.250 nan 0.000 0.453 40 Q N 0.278 120.107 119.800 0.048 0.000 2.247 40 Q HA 0.068 4.408 4.340 -0.000 0.000 0.288 40 Q C 0.649 176.666 176.000 0.028 0.000 1.079 40 Q CA 1.644 57.472 55.803 0.041 0.000 0.932 40 Q CB -0.226 28.538 28.738 0.044 0.000 1.133 40 Q HN 0.838 nan 8.270 nan 0.000 0.377 41 G N 3.191 112.004 108.800 0.021 0.000 2.168 41 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 41 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 41 G C -0.330 174.574 174.900 0.006 0.000 0.997 41 G CA 0.686 45.793 45.100 0.011 0.000 0.708 41 G HN 0.555 nan 8.290 nan 0.000 0.520 42 K N -0.187 120.218 120.400 0.008 0.000 2.280 42 K HA 0.667 4.987 4.320 -0.000 0.000 0.234 42 K C 0.287 176.880 176.600 -0.012 0.000 1.028 42 K CA -0.719 55.569 56.287 0.002 0.000 0.882 42 K CB 1.176 33.683 32.500 0.012 0.000 1.194 42 K HN 0.063 nan 8.250 nan 0.000 0.458 43 S N 1.856 117.545 115.700 -0.017 0.000 2.593 43 S HA 0.197 4.667 4.470 -0.000 0.000 0.269 43 S C -2.276 172.310 174.600 -0.022 0.000 1.334 43 S CA -0.863 57.315 58.200 -0.037 0.000 1.015 43 S CB 0.193 63.372 63.200 -0.035 0.000 0.912 43 S HN 0.327 nan 8.310 nan 0.000 0.541 44 P HA 0.151 nan 4.420 nan 0.000 0.269 44 P C -0.840 176.521 177.300 0.103 0.000 1.209 44 P CA -0.142 62.962 63.100 0.008 0.000 0.776 44 P CB 0.377 32.005 31.700 -0.119 0.000 0.876 45 Q N 1.605 121.521 119.800 0.195 0.000 2.333 45 Q HA 0.308 4.648 4.340 -0.000 0.000 0.267 45 Q C -0.622 175.624 176.000 0.411 0.000 1.012 45 Q CA -0.900 55.049 55.803 0.243 0.000 0.824 45 Q CB 1.643 30.452 28.738 0.118 0.000 1.290 45 Q HN 0.382 nan 8.270 nan 0.000 0.449 46 F N 3.115 123.224 119.950 0.264 0.000 2.590 46 F HA -0.081 4.446 4.527 -0.000 0.000 0.389 46 F C 0.171 175.950 175.800 -0.035 0.000 1.049 46 F CA 0.719 58.781 58.000 0.103 0.000 1.199 46 F CB 0.240 39.290 39.000 0.083 0.000 1.058 46 F HN 0.590 nan 8.300 nan 0.000 0.556 47 L N 5.473 126.307 121.223 -0.649 0.000 2.445 47 L HA 0.276 4.616 4.340 -0.000 0.000 0.207 47 L C -0.063 176.353 176.870 -0.757 0.000 1.053 47 L CA 0.365 54.837 54.840 -0.612 0.000 0.841 47 L CB 0.402 42.283 42.059 -0.297 0.000 1.074 47 L HN 0.493 nan 8.230 nan 0.000 0.479 48 V N -1.336 118.141 119.914 -0.728 0.000 3.012 48 V HA 0.476 4.596 4.120 -0.000 0.000 0.307 48 V C -1.627 174.453 176.094 -0.022 0.000 1.166 48 V CA -0.672 61.446 62.300 -0.304 0.000 0.974 48 V CB 1.972 33.783 31.823 -0.021 0.000 1.040 48 V HN 0.255 nan 8.190 nan 0.000 0.428 49 Y N 2.693 122.995 120.300 0.004 0.000 2.698 49 Y HA 0.696 5.246 4.550 -0.000 0.000 0.332 49 Y C 0.251 176.317 175.900 0.277 0.000 1.119 49 Y CA -1.405 56.770 58.100 0.125 0.000 1.109 49 Y CB 0.406 38.920 38.460 0.089 0.000 1.308 49 Y HN 0.753 nan 8.280 nan 0.000 0.499 50 N N 0.490 119.442 118.700 0.419 0.000 2.702 50 N HA -0.232 4.508 4.740 -0.000 0.000 0.255 50 N C 0.860 176.443 175.510 0.122 0.000 0.983 50 N CA 1.566 54.747 53.050 0.218 0.000 0.768 50 N CB -1.066 37.401 38.487 -0.034 0.000 0.918 50 N HN 1.513 nan 8.380 nan 0.000 0.540 51 A N -0.815 122.145 122.820 0.233 0.000 4.060 51 A HA -0.409 3.910 4.320 -0.000 0.000 0.243 51 A C 1.561 179.278 177.584 0.223 0.000 0.516 51 A CA 2.788 54.998 52.037 0.287 0.000 1.110 51 A CB -1.377 17.866 19.000 0.406 0.000 1.256 51 A HN 0.881 nan 8.150 nan 0.000 0.644 52 K N -2.281 118.165 120.400 0.077 0.000 2.517 52 K HA 0.316 4.636 4.320 -0.000 0.000 0.210 52 K C -0.171 176.388 176.600 -0.068 0.000 1.166 52 K CA 0.697 56.997 56.287 0.022 0.000 1.030 52 K CB 0.239 32.754 32.500 0.025 0.000 0.974 52 K HN 0.223 nan 8.250 nan 0.000 0.585 53 T N 3.202 117.641 114.554 -0.191 0.000 2.727 53 T HA 0.278 4.628 4.350 -0.000 0.000 0.295 53 T C 0.134 174.771 174.700 -0.105 0.000 0.915 53 T CA -0.471 61.482 62.100 -0.244 0.000 1.066 53 T CB 0.359 68.809 68.868 -0.697 0.000 0.891 53 T HN 0.146 nan 8.240 nan 0.000 0.516 54 L N 2.648 123.847 121.223 -0.040 0.000 2.483 54 L HA 0.317 4.657 4.340 -0.000 0.000 0.276 54 L C 1.432 178.310 176.870 0.015 0.000 1.213 54 L CA -0.408 54.397 54.840 -0.058 0.000 0.843 54 L CB 0.013 42.045 42.059 -0.046 0.000 1.107 54 L HN 0.652 nan 8.230 nan 0.000 0.487 55 G N 1.338 110.050 108.800 -0.147 0.000 2.537 55 G HA2 0.259 4.219 3.960 -0.000 0.000 0.273 55 G HA3 0.259 4.219 3.960 -0.000 0.000 0.273 55 G C -0.500 174.425 174.900 0.041 0.000 1.189 55 G CA -0.608 44.485 45.100 -0.012 0.000 0.881 55 G HN 0.696 nan 8.290 nan 0.000 0.535 56 E N -0.420 119.851 120.200 0.117 0.000 2.480 56 E HA 0.319 4.669 4.350 -0.000 0.000 0.258 56 E C 1.260 177.883 176.600 0.037 0.000 0.984 56 E CA 1.268 57.712 56.400 0.073 0.000 0.930 56 E CB 0.488 30.232 29.700 0.074 0.000 0.936 56 E HN 0.945 nan 8.360 nan 0.000 0.466 57 G N 1.932 110.745 108.800 0.022 0.000 2.199 57 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 57 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 57 G C 0.371 175.259 174.900 -0.020 0.000 0.982 57 G CA 0.110 45.215 45.100 0.009 0.000 0.632 57 G HN 0.446 nan 8.290 nan 0.000 0.529 58 V N 3.411 123.289 119.914 -0.061 0.000 2.572 58 V HA 0.427 4.547 4.120 -0.000 0.000 0.291 58 V C -0.932 175.135 176.094 -0.045 0.000 1.039 58 V CA -0.895 61.319 62.300 -0.144 0.000 1.055 58 V CB 0.994 32.648 31.823 -0.281 0.000 0.969 58 V HN 0.302 nan 8.190 nan 0.000 0.482 59 P HA 0.184 nan 4.420 nan 0.000 0.275 59 P C 0.663 178.084 177.300 0.201 0.000 1.228 59 P CA -0.402 62.778 63.100 0.133 0.000 0.786 59 P CB 0.863 32.677 31.700 0.191 0.000 0.927 60 S N 1.650 117.418 115.700 0.114 0.000 2.537 60 S HA -0.110 4.360 4.470 -0.000 0.000 0.240 60 S C 1.608 176.248 174.600 0.067 0.000 0.981 60 S CA 0.288 58.537 58.200 0.082 0.000 0.948 60 S CB -0.672 62.550 63.200 0.037 0.000 0.759 60 S HN 0.388 nan 8.310 nan 0.000 0.531 61 R N -0.173 120.370 120.500 0.071 0.000 2.211 61 R HA 0.057 4.396 4.340 -0.000 0.000 0.240 61 R C -0.533 175.641 176.300 -0.210 0.000 1.144 61 R CA 0.822 56.860 56.100 -0.103 0.000 0.992 61 R CB -0.152 30.008 30.300 -0.232 0.000 0.869 61 R HN 0.442 nan 8.270 nan 0.000 0.462 62 F N -0.163 119.726 119.950 -0.101 0.000 2.436 62 F HA 0.211 4.738 4.527 -0.000 0.000 0.340 62 F C 0.119 175.833 175.800 -0.144 0.000 1.113 62 F CA -0.490 57.424 58.000 -0.142 0.000 1.022 62 F CB 1.871 40.797 39.000 -0.122 0.000 1.128 62 F HN -0.208 nan 8.300 nan 0.000 0.466 63 S N 0.939 116.618 115.700 -0.036 0.000 2.541 63 S HA 0.813 5.283 4.470 -0.000 0.000 0.280 63 S C -0.454 174.070 174.600 -0.128 0.000 1.112 63 S CA -1.089 57.075 58.200 -0.060 0.000 0.925 63 S CB 1.679 64.844 63.200 -0.059 0.000 1.067 63 S HN 0.874 nan 8.310 nan 0.000 0.479 64 G N 1.006 109.757 108.800 -0.083 0.000 2.371 64 G HA2 0.633 4.593 3.960 -0.000 0.000 0.326 64 G HA3 0.633 4.593 3.960 -0.000 0.000 0.326 64 G C -0.518 174.397 174.900 0.025 0.000 1.127 64 G CA -0.674 44.397 45.100 -0.048 0.000 0.885 64 G HN 0.978 nan 8.290 nan 0.000 0.477 65 S N -0.357 115.390 115.700 0.078 0.000 2.651 65 S HA 0.973 5.443 4.470 -0.000 0.000 0.279 65 S C -0.014 174.681 174.600 0.158 0.000 1.148 65 S CA -0.331 57.919 58.200 0.083 0.000 0.837 65 S CB 1.879 65.084 63.200 0.009 0.000 1.138 65 S HN 2.322 nan 8.310 nan 0.000 0.478 66 G N 0.101 108.921 108.800 0.033 0.000 2.381 66 G HA2 0.448 4.408 3.960 -0.000 0.000 0.672 66 G HA3 0.448 4.408 3.960 -0.000 0.000 0.672 66 G C -0.766 173.970 174.900 -0.274 0.000 1.324 66 G CA -0.194 44.770 45.100 -0.226 0.000 0.975 66 G HN 2.044 nan 8.290 nan 0.000 0.593 67 S N -1.874 113.465 115.700 -0.601 0.000 2.636 67 S HA 0.887 5.356 4.470 -0.000 0.000 0.266 67 S C 1.327 175.689 174.600 -0.397 0.000 1.147 67 S CA 0.666 58.699 58.200 -0.279 0.000 0.815 67 S CB 1.086 64.241 63.200 -0.074 0.000 1.119 67 S HN 2.897 nan 8.310 nan 0.000 0.470 68 G N 1.001 109.773 108.800 -0.046 0.000 4.982 68 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.351 68 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.351 68 G C 0.892 175.793 174.900 0.002 0.000 1.462 68 G CA 1.926 47.006 45.100 -0.034 0.000 1.248 68 G HN 1.559 nan 8.290 nan 0.000 0.842 69 T N -0.363 114.079 114.554 -0.186 0.000 3.098 69 T HA 0.260 4.610 4.350 -0.000 0.000 0.256 69 T C 0.024 174.666 174.700 -0.097 0.000 0.921 69 T CA 0.772 62.853 62.100 -0.031 0.000 0.916 69 T CB 0.260 69.100 68.868 -0.047 0.000 1.246 69 T HN 0.412 nan 8.240 nan 0.000 0.511 70 Q N 1.319 120.883 119.800 -0.392 0.000 2.348 70 Q HA 0.517 4.857 4.340 -0.000 0.000 0.265 70 Q C -1.566 174.196 176.000 -0.397 0.000 0.998 70 Q CA -0.165 55.510 55.803 -0.215 0.000 0.831 70 Q CB 1.447 30.110 28.738 -0.126 0.000 1.251 70 Q HN 0.333 nan 8.270 nan 0.000 0.456 71 F N 0.524 120.559 119.950 0.141 0.000 2.522 71 F HA 0.550 5.077 4.527 -0.000 0.000 0.324 71 F C 0.603 176.564 175.800 0.268 0.000 1.077 71 F CA -0.706 57.427 58.000 0.222 0.000 0.944 71 F CB 1.996 41.182 39.000 0.310 0.000 1.175 71 F HN 0.378 nan 8.300 nan 0.000 0.468 72 S N 1.789 117.694 115.700 0.341 0.000 2.632 72 S HA 0.861 5.331 4.470 -0.000 0.000 0.289 72 S C -1.732 172.756 174.600 -0.187 0.000 1.115 72 S CA -0.792 57.485 58.200 0.129 0.000 0.889 72 S CB 2.158 65.368 63.200 0.016 0.000 1.116 72 S HN 0.614 nan 8.310 nan 0.000 0.486 73 L N 1.387 122.269 121.223 -0.567 0.000 2.376 73 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 73 L C -0.732 175.828 176.870 -0.517 0.000 0.987 73 L CA -0.305 54.028 54.840 -0.845 0.000 0.828 73 L CB 1.502 42.595 42.059 -1.611 0.000 1.249 73 L HN 0.952 nan 8.230 nan 0.000 0.409 74 K N 5.767 125.941 120.400 -0.376 0.000 2.324 74 K HA 0.682 5.002 4.320 -0.000 0.000 0.253 74 K C -1.594 174.788 176.600 -0.363 0.000 0.932 74 K CA -0.608 55.491 56.287 -0.313 0.000 0.799 74 K CB 1.392 33.764 32.500 -0.213 0.000 1.154 74 K HN 0.702 nan 8.250 nan 0.000 0.425 75 I N 3.790 124.105 120.570 -0.424 0.000 2.410 75 I HA 0.242 4.412 4.170 -0.000 0.000 0.286 75 I C -0.338 175.545 176.117 -0.391 0.000 1.009 75 I CA -0.959 60.003 61.300 -0.563 0.000 1.111 75 I CB 1.593 39.151 38.000 -0.737 0.000 1.262 75 I HN 0.502 nan 8.210 nan 0.000 0.443 76 N N 4.087 122.590 118.700 -0.327 0.000 2.524 76 N HA 0.116 4.856 4.740 -0.000 0.000 0.283 76 N C 0.087 175.476 175.510 -0.203 0.000 1.142 76 N CA -0.090 52.830 53.050 -0.217 0.000 0.984 76 N CB 1.501 39.895 38.487 -0.156 0.000 1.155 76 N HN 0.749 nan 8.380 nan 0.000 0.467 77 S N 0.325 115.940 115.700 -0.143 0.000 3.995 77 S HA -0.222 4.248 4.470 -0.000 0.000 0.195 77 S C 0.343 174.867 174.600 -0.126 0.000 0.580 77 S CA 0.059 58.196 58.200 -0.107 0.000 1.355 77 S CB -1.557 61.602 63.200 -0.068 0.000 1.717 77 S HN 0.427 nan 8.310 nan 0.000 0.343 78 L N 2.600 123.731 121.223 -0.152 0.000 2.485 78 L HA 0.209 4.549 4.340 -0.000 0.000 0.275 78 L C 0.806 177.625 176.870 -0.084 0.000 1.207 78 L CA -0.412 54.307 54.840 -0.202 0.000 0.855 78 L CB 0.127 42.032 42.059 -0.257 0.000 1.114 78 L HN 0.500 nan 8.230 nan 0.000 0.485 79 L N 5.231 126.412 121.223 -0.070 0.000 2.387 79 L HA 0.393 4.733 4.340 -0.000 0.000 0.266 79 L C -1.266 175.693 176.870 0.148 0.000 1.059 79 L CA -2.035 52.833 54.840 0.047 0.000 0.801 79 L CB 0.570 42.660 42.059 0.053 0.000 1.223 79 L HN 0.352 nan 8.230 nan 0.000 0.456 80 P HA -0.128 nan 4.420 nan 0.000 0.223 80 P C 0.693 178.223 177.300 0.382 0.000 1.151 80 P CA 0.927 64.273 63.100 0.410 0.000 0.787 80 P CB 0.256 32.080 31.700 0.207 0.000 0.788 81 E N -0.115 120.218 120.200 0.221 0.000 2.502 81 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 81 E C 0.641 177.350 176.600 0.182 0.000 1.062 81 E CA 0.502 57.015 56.400 0.189 0.000 0.867 81 E CB -0.770 29.012 29.700 0.136 0.000 0.888 81 E HN 0.180 nan 8.360 nan 0.000 0.510 82 D N 0.637 121.111 120.400 0.123 0.000 2.269 82 D HA 0.005 4.645 4.640 -0.000 0.000 0.208 82 D C 0.181 176.474 176.300 -0.012 0.000 0.963 82 D CA 0.325 54.364 54.000 0.066 0.000 0.864 82 D CB -0.257 40.456 40.800 -0.146 0.000 0.936 82 D HN 0.129 nan 8.370 nan 0.000 0.505 83 F N 0.569 120.618 119.950 0.165 0.000 2.490 83 F HA 0.396 4.923 4.527 -0.000 0.000 0.336 83 F C 1.750 177.622 175.800 0.120 0.000 1.178 83 F CA 0.949 59.040 58.000 0.151 0.000 1.301 83 F CB 0.562 39.616 39.000 0.091 0.000 1.175 83 F HN 0.059 nan 8.300 nan 0.000 0.593 84 G N 0.405 109.374 108.800 0.282 0.000 2.293 84 G HA2 0.190 4.150 3.960 -0.000 0.000 0.282 84 G HA3 0.190 4.150 3.960 -0.000 0.000 0.282 84 G C -1.482 173.464 174.900 0.076 0.000 1.299 84 G CA -0.902 44.264 45.100 0.111 0.000 1.018 84 G HN 0.672 nan 8.290 nan 0.000 0.478 85 S N -0.836 114.839 115.700 -0.042 0.000 2.578 85 S HA 0.850 5.320 4.470 -0.000 0.000 0.301 85 S C -1.391 173.130 174.600 -0.130 0.000 1.091 85 S CA -0.342 57.866 58.200 0.012 0.000 1.032 85 S CB 1.408 64.648 63.200 0.067 0.000 1.064 85 S HN 0.538 nan 8.310 nan 0.000 0.508 86 Y N 0.535 120.857 120.300 0.037 0.000 2.499 86 Y HA 0.616 5.166 4.550 -0.000 0.000 0.347 86 Y C -1.081 174.869 175.900 0.084 0.000 0.987 86 Y CA -0.809 57.434 58.100 0.237 0.000 1.044 86 Y CB 1.461 40.097 38.460 0.292 0.000 1.245 86 Y HN 0.568 nan 8.280 nan 0.000 0.461 87 Y N 0.773 121.397 120.300 0.539 0.000 2.492 87 Y HA 0.567 5.117 4.550 -0.000 0.000 0.346 87 Y C -0.149 175.925 175.900 0.289 0.000 0.997 87 Y CA -1.679 56.655 58.100 0.391 0.000 1.025 87 Y CB 1.384 40.065 38.460 0.367 0.000 1.263 87 Y HN 0.789 nan 8.280 nan 0.000 0.454 88 c N 1.161 119.791 118.600 0.050 0.000 2.345 88 c HA 0.911 5.481 4.570 -0.000 0.000 0.370 88 c C -0.576 173.440 174.090 -0.123 0.000 1.209 88 c CA -0.552 55.442 56.329 -0.558 0.000 2.133 88 c CB 1.577 43.368 42.510 -1.199 0.000 2.293 88 c HN 0.909 nan 8.230 nan 0.000 0.544 89 Q N 0.130 119.794 119.800 -0.226 0.000 2.527 89 Q HA 0.272 4.612 4.340 -0.000 0.000 0.280 89 Q C -1.957 173.961 176.000 -0.137 0.000 0.977 89 Q CA -0.270 55.376 55.803 -0.262 0.000 0.837 89 Q CB 1.742 30.242 28.738 -0.397 0.000 1.454 89 Q HN 1.073 nan 8.270 nan 0.000 0.387 90 H N 4.076 123.008 119.070 -0.230 0.000 2.552 90 H HA 0.219 4.775 4.556 -0.000 0.000 0.311 90 H C -0.216 175.073 175.328 -0.066 0.000 1.071 90 H CA -0.124 55.840 56.048 -0.140 0.000 1.307 90 H CB 0.607 30.299 29.762 -0.118 0.000 1.416 90 H HN 0.763 nan 8.280 nan 0.000 0.464 91 H N 4.525 123.476 119.070 -0.198 0.000 2.528 91 H HA 0.044 4.600 4.556 -0.000 0.000 0.282 91 H C -1.223 173.942 175.328 -0.271 0.000 1.097 91 H CA -0.535 55.392 56.048 -0.202 0.000 1.121 91 H CB -0.097 29.653 29.762 -0.021 0.000 1.590 91 H HN 0.475 nan 8.280 nan 0.000 0.553 92 Y N 0.625 120.453 120.300 -0.787 0.000 2.477 92 Y HA 0.506 5.056 4.550 -0.000 0.000 0.347 92 Y C 0.065 175.607 175.900 -0.596 0.000 0.981 92 Y CA 0.671 58.341 58.100 -0.718 0.000 1.033 92 Y CB 1.931 39.659 38.460 -1.220 0.000 1.245 92 Y HN 0.515 nan 8.280 nan 0.000 0.455 93 G N 1.802 110.047 108.800 -0.926 0.000 2.343 93 G HA2 0.027 3.987 3.960 -0.000 0.000 0.465 93 G HA3 0.027 3.987 3.960 -0.000 0.000 0.465 93 G C -1.392 173.293 174.900 -0.359 0.000 1.282 93 G CA -0.741 44.080 45.100 -0.466 0.000 0.996 93 G HN 0.622 nan 8.290 nan 0.000 0.521 94 T N 3.312 117.753 114.554 -0.188 0.000 2.814 94 T HA 0.558 4.908 4.350 -0.000 0.000 0.297 94 T C -1.949 172.683 174.700 -0.113 0.000 0.956 94 T CA -0.135 61.882 62.100 -0.138 0.000 1.123 94 T CB 1.195 70.017 68.868 -0.076 0.000 0.902 94 T HN 0.495 nan 8.240 nan 0.000 0.528 95 P HA 0.360 nan 4.420 nan 0.000 0.274 95 P C -2.218 175.054 177.300 -0.047 0.000 1.237 95 P CA -1.252 61.798 63.100 -0.082 0.000 0.793 95 P CB -0.160 31.491 31.700 -0.083 0.000 0.977 96 P HA 0.490 nan 4.420 nan 0.000 0.283 96 P C -1.077 176.213 177.300 -0.017 0.000 1.278 96 P CA -0.390 62.697 63.100 -0.022 0.000 0.834 96 P CB 1.176 32.880 31.700 0.007 0.000 1.150 97 L N -1.044 120.162 121.223 -0.028 0.000 2.230 97 L HA 0.593 4.933 4.340 -0.000 0.000 0.255 97 L C 0.301 177.160 176.870 -0.017 0.000 1.039 97 L CA -0.764 54.065 54.840 -0.019 0.000 0.846 97 L CB 1.534 43.528 42.059 -0.108 0.000 1.419 97 L HN 0.254 nan 8.230 nan 0.000 0.435 98 T N -0.144 114.406 114.554 -0.008 0.000 2.895 98 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 98 T C -0.930 173.721 174.700 -0.082 0.000 1.014 98 T CA -0.194 61.927 62.100 0.034 0.000 1.037 98 T CB 0.961 69.864 68.868 0.058 0.000 1.006 98 T HN 0.101 nan 8.240 nan 0.000 0.468 99 F N 0.621 120.601 119.950 0.049 0.000 2.458 99 F HA 0.599 5.126 4.527 -0.000 0.000 0.330 99 F C 1.212 177.061 175.800 0.081 0.000 1.082 99 F CA -0.657 57.383 58.000 0.068 0.000 0.995 99 F CB 1.210 40.245 39.000 0.058 0.000 1.170 99 F HN 0.687 nan 8.300 nan 0.000 0.478 100 G N 0.312 109.277 108.800 0.275 0.000 2.684 100 G HA2 0.360 4.320 3.960 -0.000 0.000 0.255 100 G HA3 0.360 4.320 3.960 -0.000 0.000 0.255 100 G C 0.893 175.965 174.900 0.287 0.000 1.219 100 G CA -0.190 45.029 45.100 0.199 0.000 0.901 100 G HN 0.930 nan 8.290 nan 0.000 0.548 101 G N -1.509 107.400 108.800 0.182 0.000 3.042 101 G HA2 0.520 4.480 3.960 -0.000 0.000 0.212 101 G HA3 0.520 4.480 3.960 -0.000 0.000 0.212 101 G C 0.876 175.814 174.900 0.063 0.000 1.166 101 G CA 0.831 46.029 45.100 0.165 0.000 0.767 101 G HN 1.929 nan 8.290 nan 0.000 0.546 102 G N -1.163 107.587 108.800 -0.083 0.000 2.712 102 G HA2 0.334 4.294 3.960 -0.000 0.000 0.686 102 G HA3 0.334 4.294 3.960 -0.000 0.000 0.686 102 G C -0.336 174.447 174.900 -0.195 0.000 1.181 102 G CA -0.063 44.725 45.100 -0.520 0.000 0.762 102 G HN 1.278 nan 8.290 nan 0.000 0.641 103 T N -1.000 113.478 114.554 -0.126 0.000 2.881 103 T HA 0.652 5.002 4.350 -0.000 0.000 0.291 103 T C -0.154 174.593 174.700 0.079 0.000 0.990 103 T CA -0.523 61.588 62.100 0.018 0.000 0.976 103 T CB 1.651 70.569 68.868 0.082 0.000 0.970 103 T HN 0.798 nan 8.240 nan 0.000 0.438 104 K N 3.796 124.238 120.400 0.069 0.000 2.315 104 K HA 0.404 4.724 4.320 -0.000 0.000 0.291 104 K C -0.321 176.374 176.600 0.159 0.000 1.074 104 K CA -0.732 55.624 56.287 0.114 0.000 0.936 104 K CB 0.048 32.600 32.500 0.086 0.000 1.049 104 K HN 0.582 nan 8.250 nan 0.000 0.471 105 L N 4.895 126.259 121.223 0.235 0.000 2.281 105 L HA 0.270 4.610 4.340 -0.000 0.000 0.285 105 L C -0.811 176.302 176.870 0.405 0.000 1.074 105 L CA 0.558 55.554 54.840 0.260 0.000 0.817 105 L CB 0.571 42.762 42.059 0.219 0.000 1.168 105 L HN 0.695 nan 8.230 nan 0.000 0.434 106 E N 4.139 124.570 120.200 0.387 0.000 2.378 106 E HA 0.493 4.843 4.350 -0.000 0.000 0.265 106 E C -1.026 175.644 176.600 0.117 0.000 0.932 106 E CA -1.170 55.398 56.400 0.280 0.000 0.795 106 E CB 1.655 31.416 29.700 0.102 0.000 1.296 106 E HN 0.467 nan 8.360 nan 0.000 0.438 107 I N -0.017 120.289 120.570 -0.440 0.000 2.519 107 I HA 0.260 4.429 4.170 -0.000 0.000 0.287 107 I C 0.518 176.513 176.117 -0.203 0.000 1.047 107 I CA -0.643 60.263 61.300 -0.656 0.000 1.381 107 I CB -0.097 37.423 38.000 -0.801 0.000 1.417 107 I HN 0.341 nan 8.210 nan 0.000 0.540 108 K N 0.000 120.342 120.400 -0.096 0.000 2.780 108 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 108 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 108 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543