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 2zkr_1_q DATA FIRST_RESID 3 DATA SEQUENCE TKGKRRGTRY MFSRPFRKHG VVPLATYMRI YKKGDIVDIK GMGTVQKGMP DATA SEQUENCE HKCYHGKTGR VYNVTQHAVG IIVNKQVKGK ILAKRINVRI EHIKHS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.700 174.700 -0.000 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 3 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 4 K N 0.092 120.491 120.400 -0.001 0.000 2.139 4 K HA 0.775 5.095 4.320 0.000 0.000 0.243 4 K C 0.058 176.658 176.600 -0.000 0.000 0.983 4 K CA -0.388 55.901 56.287 0.004 0.000 0.890 4 K CB 1.489 33.992 32.500 0.004 0.000 1.090 4 K HN 1.144 nan 8.250 nan 0.000 0.445 5 G N 1.475 110.281 108.800 0.009 0.000 3.055 5 G HA2 -0.135 3.825 3.960 0.000 0.000 0.685 5 G HA3 -0.135 3.825 3.960 0.000 0.000 0.685 5 G C 0.250 175.139 174.900 -0.018 0.000 1.212 5 G CA -0.441 44.653 45.100 -0.009 0.000 0.822 5 G HN 0.550 nan 8.290 nan 0.000 0.610 6 K N 2.063 122.431 120.400 -0.054 0.000 2.097 6 K HA -0.059 4.261 4.320 0.000 0.000 0.205 6 K C 2.078 178.547 176.600 -0.218 0.000 1.050 6 K CA 1.490 57.658 56.287 -0.198 0.000 0.938 6 K CB -0.195 32.024 32.500 -0.469 0.000 0.718 6 K HN 0.617 nan 8.250 nan 0.000 0.442 7 R N 0.572 120.968 120.500 -0.174 0.000 2.115 7 R HA 0.066 4.406 4.340 0.000 0.000 0.230 7 R C 0.890 177.112 176.300 -0.129 0.000 1.111 7 R CA 0.277 56.265 56.100 -0.187 0.000 0.976 7 R CB -0.192 29.983 30.300 -0.209 0.000 0.870 7 R HN 0.097 nan 8.270 nan 0.000 0.445 8 R N 0.650 121.101 120.500 -0.083 0.000 2.640 8 R HA -0.022 4.318 4.340 0.000 0.000 0.270 8 R C 0.863 177.148 176.300 -0.024 0.000 1.024 8 R CA 1.175 57.246 56.100 -0.049 0.000 1.085 8 R CB 0.250 30.533 30.300 -0.028 0.000 0.963 8 R HN 0.569 nan 8.270 nan 0.000 0.426 9 G N 1.503 110.298 108.800 -0.008 0.000 2.143 9 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 9 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 9 G C 0.435 175.364 174.900 0.048 0.000 0.991 9 G CA 0.808 45.921 45.100 0.022 0.000 0.689 9 G HN 0.676 nan 8.290 nan 0.000 0.522 10 T N -2.469 112.104 114.554 0.033 0.000 3.242 10 T HA 0.482 4.832 4.350 0.000 0.000 0.253 10 T C 1.451 176.221 174.700 0.116 0.000 0.946 10 T CA 0.458 62.615 62.100 0.096 0.000 0.944 10 T CB 0.724 69.649 68.868 0.095 0.000 1.122 10 T HN 0.449 nan 8.240 nan 0.000 0.546 11 R N -0.074 120.488 120.500 0.103 0.000 2.062 11 R HA -0.111 4.229 4.340 0.000 0.000 0.231 11 R C 1.742 178.130 176.300 0.147 0.000 1.136 11 R CA 1.309 57.478 56.100 0.115 0.000 0.948 11 R CB -0.387 29.977 30.300 0.108 0.000 0.845 11 R HN 0.538 nan 8.270 nan 0.000 0.430 12 Y N 1.782 122.122 120.300 0.065 0.000 2.184 12 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 12 Y C 2.478 178.393 175.900 0.025 0.000 1.129 12 Y CA 1.989 60.116 58.100 0.045 0.000 1.144 12 Y CB -0.086 38.388 38.460 0.023 0.000 0.995 12 Y HN 0.096 nan 8.280 nan 0.000 0.513 13 M N -1.674 117.973 119.600 0.078 0.000 2.159 13 M HA -0.194 4.286 4.480 0.000 0.000 0.263 13 M C 1.947 178.130 176.300 -0.194 0.000 1.063 13 M CA 1.757 56.983 55.300 -0.124 0.000 1.110 13 M CB -2.065 30.396 32.600 -0.232 0.000 1.374 13 M HN 0.340 nan 8.290 nan 0.000 0.411 14 F N 1.824 121.685 119.950 -0.147 0.000 2.206 14 F HA 0.122 4.649 4.527 0.000 0.000 0.298 14 F C 1.573 177.299 175.800 -0.123 0.000 1.090 14 F CA 0.720 58.668 58.000 -0.087 0.000 1.323 14 F CB -0.011 38.976 39.000 -0.022 0.000 1.028 14 F HN 0.232 nan 8.300 nan 0.000 0.492 15 S N 0.319 115.967 115.700 -0.087 0.000 2.617 15 S HA 0.415 4.885 4.470 0.000 0.000 0.269 15 S C 0.092 174.531 174.600 -0.268 0.000 1.292 15 S CA -0.647 57.468 58.200 -0.143 0.000 1.010 15 S CB 0.626 63.770 63.200 -0.092 0.000 0.944 15 S HN 0.228 nan 8.310 nan 0.000 0.536 16 R N 1.387 121.785 120.500 -0.170 0.000 2.758 16 R HA 0.510 4.850 4.340 0.000 0.000 0.265 16 R C -2.461 173.792 176.300 -0.078 0.000 1.016 16 R CA -2.078 53.934 56.100 -0.147 0.000 1.040 16 R CB 0.672 30.907 30.300 -0.109 0.000 1.152 16 R HN 0.471 nan 8.270 nan 0.000 0.503 17 P HA 0.023 nan 4.420 nan 0.000 0.272 17 P C 0.070 177.428 177.300 0.096 0.000 1.230 17 P CA -0.078 63.051 63.100 0.048 0.000 0.788 17 P CB 0.376 32.109 31.700 0.056 0.000 0.949 18 F N 1.768 121.728 119.950 0.018 0.000 2.095 18 F HA -0.181 4.346 4.527 0.000 0.000 0.298 18 F C 2.469 178.297 175.800 0.047 0.000 1.104 18 F CA 1.646 59.660 58.000 0.023 0.000 1.232 18 F CB -0.090 38.914 39.000 0.007 0.000 0.987 18 F HN 0.232 nan 8.300 nan 0.000 0.475 19 R N 0.218 120.844 120.500 0.210 0.000 2.096 19 R HA -0.175 4.165 4.340 0.000 0.000 0.235 19 R C 1.967 178.287 176.300 0.033 0.000 1.127 19 R CA 1.538 57.711 56.100 0.122 0.000 0.968 19 R CB -0.121 30.247 30.300 0.112 0.000 0.861 19 R HN 0.071 nan 8.270 nan 0.000 0.440 20 K N 0.039 120.450 120.400 0.019 0.000 2.283 20 K HA -0.088 4.232 4.320 0.000 0.000 0.202 20 K C 0.761 177.324 176.600 -0.062 0.000 1.048 20 K CA 0.559 56.832 56.287 -0.023 0.000 0.948 20 K CB -0.564 31.916 32.500 -0.034 0.000 0.742 20 K HN 0.282 nan 8.250 nan 0.000 0.458 21 H N 0.332 119.306 119.070 -0.160 0.000 2.948 21 H HA 0.232 4.788 4.556 0.000 0.000 0.351 21 H C 0.564 175.795 175.328 -0.161 0.000 1.079 21 H CA 1.879 57.808 56.048 -0.199 0.000 1.407 21 H CB 0.137 29.699 29.762 -0.333 0.000 1.373 21 H HN 0.330 nan 8.280 nan 0.000 0.605 22 G N 2.403 110.731 108.800 -0.787 0.000 2.440 22 G HA2 -0.127 3.833 3.960 0.000 0.000 0.684 22 G HA3 -0.127 3.833 3.960 0.000 0.000 0.684 22 G C -1.042 173.672 174.900 -0.311 0.000 1.309 22 G CA -0.394 44.465 45.100 -0.403 0.000 0.931 22 G HN 0.630 nan 8.290 nan 0.000 0.612 23 V N 0.007 119.804 119.914 -0.195 0.000 2.763 23 V HA 0.376 4.496 4.120 0.000 0.000 0.306 23 V C 1.556 177.576 176.094 -0.123 0.000 1.059 23 V CA 0.218 62.428 62.300 -0.150 0.000 1.138 23 V CB 1.244 33.004 31.823 -0.106 0.000 0.940 23 V HN 1.306 nan 8.190 nan 0.000 0.489 24 V N 6.456 126.303 119.914 -0.112 0.000 2.953 24 V HA 0.405 4.525 4.120 0.000 0.000 0.304 24 V C -1.908 174.152 176.094 -0.058 0.000 1.073 24 V CA -1.629 60.621 62.300 -0.084 0.000 1.064 24 V CB 1.561 33.334 31.823 -0.083 0.000 1.047 24 V HN 0.908 nan 8.190 nan 0.000 0.478 25 P HA 0.184 nan 4.420 nan 0.000 0.271 25 P C 0.805 178.104 177.300 -0.001 0.000 1.218 25 P CA -0.105 62.984 63.100 -0.019 0.000 0.780 25 P CB 0.430 32.124 31.700 -0.009 0.000 0.901 26 L N 0.599 121.825 121.223 0.005 0.000 2.141 26 L HA -0.073 4.267 4.340 0.000 0.000 0.209 26 L C 1.863 178.778 176.870 0.075 0.000 1.094 26 L CA 1.678 56.538 54.840 0.033 0.000 0.763 26 L CB -1.398 40.670 42.059 0.014 0.000 0.908 26 L HN 0.246 nan 8.230 nan 0.000 0.437 27 A N 1.062 123.906 122.820 0.041 0.000 1.908 27 A HA -0.178 4.142 4.320 0.000 0.000 0.218 27 A C 2.309 179.919 177.584 0.043 0.000 1.181 27 A CA 2.528 54.586 52.037 0.034 0.000 0.627 27 A CB -1.250 17.760 19.000 0.017 0.000 0.818 27 A HN 0.544 nan 8.150 nan 0.000 0.445 28 T N -1.770 112.814 114.554 0.052 0.000 2.788 28 T HA -0.162 4.188 4.350 0.000 0.000 0.268 28 T C 1.746 176.478 174.700 0.053 0.000 1.044 28 T CA 1.608 63.741 62.100 0.055 0.000 1.139 28 T CB -0.388 68.505 68.868 0.041 0.000 0.867 28 T HN 0.600 nan 8.240 nan 0.000 0.454 29 Y N 1.067 121.352 120.300 -0.026 0.000 2.293 29 Y HA 0.048 4.598 4.550 0.000 0.000 0.291 29 Y C 2.320 178.216 175.900 -0.007 0.000 1.137 29 Y CA 1.064 59.145 58.100 -0.030 0.000 1.202 29 Y CB -0.246 38.184 38.460 -0.050 0.000 0.990 29 Y HN 0.124 nan 8.280 nan 0.000 0.537 30 M N 0.277 119.890 119.600 0.021 0.000 2.254 30 M HA -0.060 4.420 4.480 0.000 0.000 0.265 30 M C 0.551 176.781 176.300 -0.116 0.000 1.066 30 M CA 0.899 56.179 55.300 -0.033 0.000 1.123 30 M CB -0.051 32.565 32.600 0.027 0.000 1.388 30 M HN -0.017 nan 8.290 nan 0.000 0.425 31 R N 1.433 121.869 120.500 -0.107 0.000 2.619 31 R HA 0.119 4.459 4.340 0.000 0.000 0.268 31 R C -0.724 175.441 176.300 -0.224 0.000 0.990 31 R CA 0.456 56.449 56.100 -0.178 0.000 1.092 31 R CB 0.097 30.298 30.300 -0.165 0.000 0.935 31 R HN 0.351 nan 8.270 nan 0.000 0.415 32 I N 2.659 123.024 120.570 -0.341 0.000 2.474 32 I HA 0.305 4.475 4.170 0.000 0.000 0.294 32 I C -0.813 175.035 176.117 -0.449 0.000 1.005 32 I CA -0.812 60.341 61.300 -0.246 0.000 1.113 32 I CB 1.359 39.271 38.000 -0.146 0.000 1.289 32 I HN 0.411 nan 8.210 nan 0.000 0.436 33 Y N 3.985 124.268 120.300 -0.028 0.000 2.446 33 Y HA 0.458 5.008 4.550 0.000 0.000 0.345 33 Y C -0.018 175.868 175.900 -0.023 0.000 0.984 33 Y CA -0.873 57.215 58.100 -0.020 0.000 1.058 33 Y CB 1.794 40.253 38.460 -0.002 0.000 1.220 33 Y HN 0.370 nan 8.280 nan 0.000 0.455 34 K N 2.131 122.602 120.400 0.117 0.000 2.107 34 K HA 0.305 4.625 4.320 0.000 0.000 0.251 34 K C -0.482 176.143 176.600 0.041 0.000 1.012 34 K CA -1.063 55.253 56.287 0.049 0.000 0.920 34 K CB 0.564 33.072 32.500 0.013 0.000 1.033 34 K HN 0.362 nan 8.250 nan 0.000 0.478 35 K N 0.440 120.837 120.400 -0.004 0.000 2.326 35 K HA 0.133 4.453 4.320 0.000 0.000 0.275 35 K C 0.984 177.526 176.600 -0.096 0.000 1.018 35 K CA 0.437 56.690 56.287 -0.056 0.000 0.962 35 K CB 0.656 33.115 32.500 -0.068 0.000 0.953 35 K HN 0.932 nan 8.250 nan 0.000 0.475 36 G N 1.326 110.016 108.800 -0.183 0.000 2.213 36 G HA2 -0.249 3.711 3.960 0.000 0.000 0.236 36 G HA3 -0.249 3.711 3.960 0.000 0.000 0.236 36 G C -0.103 174.739 174.900 -0.097 0.000 0.991 36 G CA 0.332 45.323 45.100 -0.182 0.000 0.629 36 G HN 0.754 nan 8.290 nan 0.000 0.517 37 D N 0.693 121.068 120.400 -0.040 0.000 2.339 37 D HA 0.407 5.047 4.640 0.000 0.000 0.245 37 D C 0.472 176.764 176.300 -0.012 0.000 1.115 37 D CA -0.766 53.242 54.000 0.013 0.000 0.917 37 D CB 1.183 42.050 40.800 0.111 0.000 1.192 37 D HN 0.234 nan 8.370 nan 0.000 0.428 38 I N 1.930 122.504 120.570 0.007 0.000 2.315 38 I HA 0.245 4.415 4.170 0.000 0.000 0.291 38 I C -0.874 175.227 176.117 -0.026 0.000 1.006 38 I CA -0.658 60.639 61.300 -0.004 0.000 1.265 38 I CB 0.509 38.517 38.000 0.012 0.000 1.387 38 I HN 0.377 nan 8.210 nan 0.000 0.475 39 V N 5.252 125.123 119.914 -0.072 0.000 2.709 39 V HA 0.607 4.727 4.120 0.000 0.000 0.308 39 V C -0.386 175.658 176.094 -0.084 0.000 1.062 39 V CA -0.925 61.291 62.300 -0.140 0.000 0.901 39 V CB 1.936 33.573 31.823 -0.310 0.000 1.003 39 V HN 0.582 nan 8.190 nan 0.000 0.425 40 D N 2.933 123.289 120.400 -0.073 0.000 2.313 40 D HA 0.567 5.207 4.640 0.000 0.000 0.247 40 D C -0.718 175.574 176.300 -0.014 0.000 1.094 40 D CA 0.170 54.154 54.000 -0.028 0.000 0.925 40 D CB 2.193 42.980 40.800 -0.020 0.000 1.188 40 D HN 0.488 nan 8.370 nan 0.000 0.430 41 I N 2.281 122.872 120.570 0.035 0.000 2.389 41 I HA 0.237 4.407 4.170 0.000 0.000 0.288 41 I C 0.039 176.232 176.117 0.126 0.000 0.999 41 I CA -0.365 60.978 61.300 0.071 0.000 1.129 41 I CB 1.131 39.177 38.000 0.076 0.000 1.288 41 I HN -0.117 nan 8.210 nan 0.000 0.444 42 K N 3.857 124.347 120.400 0.150 0.000 2.553 42 K HA 0.537 4.857 4.320 0.000 0.000 0.250 42 K C -0.374 176.365 176.600 0.231 0.000 0.953 42 K CA -0.542 55.859 56.287 0.190 0.000 0.800 42 K CB 2.352 34.907 32.500 0.093 0.000 1.243 42 K HN 0.714 nan 8.250 nan 0.000 0.435 43 G N 2.698 111.671 108.800 0.289 0.000 2.483 43 G HA2 0.293 4.253 3.960 0.000 0.000 0.248 43 G HA3 0.293 4.253 3.960 0.000 0.000 0.248 43 G C -0.013 175.029 174.900 0.237 0.000 1.248 43 G CA -0.438 44.823 45.100 0.268 0.000 0.838 43 G HN 0.313 nan 8.290 nan 0.000 0.566 44 M N 2.399 122.257 119.600 0.431 0.000 2.113 44 M HA 0.222 4.702 4.480 0.000 0.000 0.352 44 M C 1.589 177.858 176.300 -0.051 0.000 1.170 44 M CA -0.590 54.754 55.300 0.073 0.000 1.053 44 M CB 1.060 33.637 32.600 -0.038 0.000 1.601 44 M HN 0.659 nan 8.290 nan 0.000 0.459 45 G N 1.551 110.207 108.800 -0.240 0.000 2.442 45 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 45 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 45 G C 1.368 176.081 174.900 -0.312 0.000 1.141 45 G CA 1.565 46.378 45.100 -0.479 0.000 0.763 45 G HN 0.680 nan 8.290 nan 0.000 0.554 46 T N -0.098 114.332 114.554 -0.207 0.000 2.867 46 T HA 0.014 4.364 4.350 0.000 0.000 0.268 46 T C 0.965 175.603 174.700 -0.103 0.000 1.057 46 T CA 0.604 62.594 62.100 -0.182 0.000 1.136 46 T CB -0.200 68.550 68.868 -0.197 0.000 0.874 46 T HN -0.061 nan 8.240 nan 0.000 0.466 47 V N 2.964 122.853 119.914 -0.042 0.000 2.406 47 V HA 0.249 4.369 4.120 0.000 0.000 0.272 47 V C 1.253 177.426 176.094 0.133 0.000 1.043 47 V CA -0.318 61.997 62.300 0.025 0.000 0.915 47 V CB 1.350 33.156 31.823 -0.029 0.000 0.988 47 V HN 0.448 nan 8.190 nan 0.000 0.466 48 Q N 4.689 124.543 119.800 0.090 0.000 2.046 48 Q HA -0.039 4.301 4.340 0.000 0.000 0.200 48 Q C 0.695 176.781 176.000 0.143 0.000 0.975 48 Q CA 1.341 57.210 55.803 0.111 0.000 0.836 48 Q CB 0.334 29.114 28.738 0.071 0.000 0.896 48 Q HN 0.696 nan 8.270 nan 0.000 0.428 49 K N -2.201 118.296 120.400 0.161 0.000 2.280 49 K HA 0.468 4.788 4.320 0.000 0.000 0.234 49 K C -0.039 176.728 176.600 0.279 0.000 1.028 49 K CA -0.011 56.375 56.287 0.165 0.000 0.882 49 K CB 1.602 34.172 32.500 0.117 0.000 1.194 49 K HN 0.257 nan 8.250 nan 0.000 0.458 50 G N 0.758 109.682 108.800 0.206 0.000 2.136 50 G HA2 -0.265 3.695 3.960 0.000 0.000 0.242 50 G HA3 -0.265 3.695 3.960 0.000 0.000 0.242 50 G C -0.156 174.837 174.900 0.155 0.000 0.989 50 G CA 0.198 45.441 45.100 0.239 0.000 0.682 50 G HN 0.436 nan 8.290 nan 0.000 0.522 51 M N 0.722 120.296 119.600 -0.043 0.000 2.288 51 M HA 0.595 5.075 4.480 0.000 0.000 0.334 51 M C -1.905 174.338 176.300 -0.095 0.000 1.150 51 M CA -1.634 53.493 55.300 -0.289 0.000 1.118 51 M CB 1.173 33.608 32.600 -0.277 0.000 1.501 51 M HN 0.032 nan 8.290 nan 0.000 0.462 52 P HA 0.237 nan 4.420 nan 0.000 0.287 52 P C -1.344 175.978 177.300 0.036 0.000 1.296 52 P CA -0.507 62.605 63.100 0.020 0.000 0.811 52 P CB 0.381 32.111 31.700 0.051 0.000 1.211 53 H N 1.502 120.617 119.070 0.075 0.000 2.928 53 H HA 0.017 4.573 4.556 0.000 0.000 0.338 53 H C 0.979 176.202 175.328 -0.175 0.000 1.047 53 H CA 0.469 56.514 56.048 -0.005 0.000 1.435 53 H CB 0.895 30.679 29.762 0.035 0.000 1.428 53 H HN 0.164 nan 8.280 nan 0.000 0.590 54 K N 3.548 123.684 120.400 -0.441 0.000 2.209 54 K HA -0.132 4.188 4.320 0.000 0.000 0.204 54 K C 2.218 178.537 176.600 -0.468 0.000 1.048 54 K CA 0.821 56.754 56.287 -0.589 0.000 0.940 54 K CB -0.958 31.410 32.500 -0.218 0.000 0.729 54 K HN 0.546 nan 8.250 nan 0.000 0.451 55 C N 0.853 120.120 119.300 -0.056 0.000 2.410 55 C HA -0.133 4.327 4.460 0.000 0.000 0.281 55 C C 1.606 176.390 174.990 -0.342 0.000 1.318 55 C CA 0.338 59.257 59.018 -0.165 0.000 1.776 55 C CB -1.076 26.457 27.740 -0.344 0.000 1.942 55 C HN 0.391 nan 8.230 nan 0.000 0.508 56 Y N 0.017 120.300 120.300 -0.029 0.000 2.718 56 Y HA 0.304 4.854 4.550 0.000 0.000 0.322 56 Y C 0.830 176.723 175.900 -0.012 0.000 1.122 56 Y CA -0.275 57.812 58.100 -0.021 0.000 1.348 56 Y CB -1.146 37.301 38.460 -0.022 0.000 1.174 56 Y HN 0.492 nan 8.280 nan 0.000 0.523 57 H N -0.621 118.530 119.070 0.135 0.000 2.732 57 H HA 0.397 4.953 4.556 0.000 0.000 0.351 57 H C 1.333 176.719 175.328 0.096 0.000 1.090 57 H CA 0.888 56.999 56.048 0.105 0.000 1.431 57 H CB 0.752 30.562 29.762 0.081 0.000 1.447 57 H HN 0.506 nan 8.280 nan 0.000 0.582 58 G N 1.527 110.456 108.800 0.215 0.000 2.175 58 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 58 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 58 G C 0.032 174.997 174.900 0.107 0.000 0.982 58 G CA -0.258 44.923 45.100 0.135 0.000 0.641 58 G HN 0.452 nan 8.290 nan 0.000 0.527 59 K N 0.966 121.438 120.400 0.121 0.000 2.118 59 K HA 0.668 4.988 4.320 0.000 0.000 0.264 59 K C 0.182 176.815 176.600 0.055 0.000 1.000 59 K CA 0.127 56.468 56.287 0.091 0.000 0.929 59 K CB 1.112 33.675 32.500 0.106 0.000 1.021 59 K HN 0.055 nan 8.250 nan 0.000 0.463 60 T N 1.518 116.094 114.554 0.038 0.000 2.874 60 T HA 0.505 4.855 4.350 0.000 0.000 0.321 60 T C 0.097 174.809 174.700 0.019 0.000 1.075 60 T CA -0.802 61.310 62.100 0.020 0.000 0.966 60 T CB 1.039 69.919 68.868 0.020 0.000 1.001 60 T HN 0.648 nan 8.240 nan 0.000 0.476 61 G N 1.835 110.642 108.800 0.012 0.000 2.795 61 G HA2 0.723 4.683 3.960 0.000 0.000 0.267 61 G HA3 0.723 4.683 3.960 0.000 0.000 0.267 61 G C -0.863 174.068 174.900 0.051 0.000 1.362 61 G CA -0.825 44.295 45.100 0.034 0.000 1.048 61 G HN 0.615 nan 8.290 nan 0.000 0.547 62 R N -1.008 119.574 120.500 0.136 0.000 2.621 62 R HA 0.499 4.839 4.340 0.000 0.000 0.292 62 R C -1.351 175.023 176.300 0.123 0.000 0.969 62 R CA -0.574 55.573 56.100 0.079 0.000 0.887 62 R CB 2.144 32.441 30.300 -0.004 0.000 1.180 62 R HN 0.271 nan 8.270 nan 0.000 0.450 63 V N 6.216 126.122 119.914 -0.014 0.000 2.387 63 V HA 0.079 4.199 4.120 0.000 0.000 0.260 63 V C 0.229 176.291 176.094 -0.053 0.000 1.054 63 V CA 0.052 62.374 62.300 0.035 0.000 0.967 63 V CB 0.444 32.278 31.823 0.018 0.000 1.036 63 V HN 0.813 nan 8.190 nan 0.000 0.481 64 Y N 3.512 123.807 120.300 -0.009 0.000 2.243 64 Y HA 0.046 4.596 4.550 0.000 0.000 0.293 64 Y C 1.324 177.224 175.900 -0.000 0.000 1.124 64 Y CA 0.970 59.066 58.100 -0.006 0.000 1.159 64 Y CB 0.183 38.634 38.460 -0.014 0.000 1.008 64 Y HN 0.666 nan 8.280 nan 0.000 0.527 65 N N -2.989 115.797 118.700 0.143 0.000 3.593 65 N HA 0.451 5.191 4.740 0.000 0.000 0.357 65 N C -2.115 173.434 175.510 0.065 0.000 1.518 65 N CA -0.576 52.522 53.050 0.080 0.000 0.823 65 N CB 1.636 40.167 38.487 0.073 0.000 2.346 65 N HN -0.281 nan 8.380 nan 0.000 0.521 66 V N 0.311 120.253 119.914 0.046 0.000 3.098 66 V HA 0.491 4.611 4.120 0.000 0.000 0.294 66 V C -1.099 175.009 176.094 0.023 0.000 1.351 66 V CA -0.277 62.047 62.300 0.040 0.000 0.999 66 V CB 1.904 33.752 31.823 0.042 0.000 1.104 66 V HN 0.720 nan 8.190 nan 0.000 0.438 67 T N 4.340 118.905 114.554 0.018 0.000 2.788 67 T HA 0.199 4.549 4.350 0.000 0.000 0.287 67 T C 1.114 175.808 174.700 -0.010 0.000 1.007 67 T CA 0.199 62.294 62.100 -0.008 0.000 1.005 67 T CB 1.126 69.987 68.868 -0.013 0.000 1.012 67 T HN 0.871 nan 8.240 nan 0.000 0.530 68 Q N 1.844 121.606 119.800 -0.065 0.000 2.020 68 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 68 Q C 1.644 177.689 176.000 0.075 0.000 0.982 68 Q CA 2.051 57.836 55.803 -0.030 0.000 0.838 68 Q CB -0.861 27.827 28.738 -0.084 0.000 0.899 68 Q HN 0.913 nan 8.270 nan 0.000 0.423 69 H N 1.017 120.112 119.070 0.041 0.000 2.333 69 H HA 0.288 4.844 4.556 0.000 0.000 0.302 69 H C 0.773 176.118 175.328 0.028 0.000 1.075 69 H CA 0.355 56.437 56.048 0.055 0.000 1.348 69 H CB 0.244 30.062 29.762 0.094 0.000 1.393 69 H HN 0.465 nan 8.280 nan 0.000 0.509 70 A N 0.928 123.844 122.820 0.161 0.000 2.386 70 A HA 0.451 4.771 4.320 0.000 0.000 0.308 70 A C -0.365 177.258 177.584 0.066 0.000 1.128 70 A CA -0.709 51.388 52.037 0.099 0.000 0.789 70 A CB 1.061 20.133 19.000 0.120 0.000 1.325 70 A HN 0.140 nan 8.150 nan 0.000 0.437 71 V N 1.132 121.081 119.914 0.057 0.000 2.377 71 V HA 0.521 4.641 4.120 0.000 0.000 0.254 71 V C 0.914 177.036 176.094 0.047 0.000 1.060 71 V CA 0.184 62.516 62.300 0.053 0.000 1.068 71 V CB -0.783 31.072 31.823 0.054 0.000 1.113 71 V HN 1.107 nan 8.190 nan 0.000 0.484 72 G N 3.954 112.777 108.800 0.039 0.000 2.913 72 G HA2 0.149 4.109 3.960 0.000 0.000 0.145 72 G HA3 0.149 4.109 3.960 0.000 0.000 0.145 72 G C 0.493 175.402 174.900 0.015 0.000 1.801 72 G CA -0.351 44.766 45.100 0.028 0.000 1.033 72 G HN 0.876 nan 8.290 nan 0.000 0.495 73 I N 1.501 122.071 120.570 0.001 0.000 2.382 73 I HA 0.196 4.366 4.170 0.000 0.000 0.297 73 I C 0.841 176.951 176.117 -0.012 0.000 1.172 73 I CA -0.074 61.214 61.300 -0.020 0.000 1.825 73 I CB -0.275 37.708 38.000 -0.029 0.000 1.509 73 I HN 0.421 nan 8.210 nan 0.000 0.842 74 I N 2.993 123.571 120.570 0.013 0.000 4.770 74 I HA 0.256 4.426 4.170 0.000 0.000 0.327 74 I C -0.159 176.032 176.117 0.123 0.000 1.271 74 I CA 0.197 61.543 61.300 0.077 0.000 1.320 74 I CB 0.088 38.141 38.000 0.088 0.000 1.319 74 I HN -0.061 nan 8.210 nan 0.000 0.462 75 V N 4.359 124.302 119.914 0.050 0.000 2.427 75 V HA 0.346 4.466 4.120 0.000 0.000 0.268 75 V C -0.457 175.628 176.094 -0.015 0.000 1.046 75 V CA -0.132 62.208 62.300 0.067 0.000 0.970 75 V CB 0.009 31.836 31.823 0.007 0.000 1.001 75 V HN 0.312 nan 8.190 nan 0.000 0.476 76 N N 5.027 123.744 118.700 0.028 0.000 2.421 76 N HA 0.562 5.302 4.740 0.000 0.000 0.285 76 N C -0.516 174.952 175.510 -0.071 0.000 1.027 76 N CA -0.480 52.445 53.050 -0.208 0.000 0.918 76 N CB 1.873 39.932 38.487 -0.713 0.000 1.152 76 N HN 0.631 nan 8.380 nan 0.000 0.485 77 K N 0.646 120.966 120.400 -0.134 0.000 2.482 77 K HA 0.364 4.684 4.320 0.000 0.000 0.257 77 K C -0.918 175.623 176.600 -0.099 0.000 0.969 77 K CA -0.940 55.291 56.287 -0.093 0.000 0.842 77 K CB 2.139 34.561 32.500 -0.130 0.000 1.359 77 K HN 0.394 nan 8.250 nan 0.000 0.441 78 Q N 1.512 121.285 119.800 -0.045 0.000 2.339 78 Q HA 0.338 4.678 4.340 0.000 0.000 0.268 78 Q C -0.934 175.069 176.000 0.005 0.000 1.027 78 Q CA -0.716 55.068 55.803 -0.031 0.000 0.759 78 Q CB 1.552 30.281 28.738 -0.015 0.000 1.244 78 Q HN 0.389 nan 8.270 nan 0.000 0.464 79 V N 3.150 123.078 119.914 0.023 0.000 2.997 79 V HA 0.166 4.286 4.120 0.000 0.000 0.311 79 V C 1.553 177.677 176.094 0.050 0.000 1.066 79 V CA -0.277 62.074 62.300 0.085 0.000 1.039 79 V CB 1.688 33.639 31.823 0.213 0.000 1.081 79 V HN 0.993 nan 8.190 nan 0.000 0.467 80 K N 2.766 123.194 120.400 0.047 0.000 2.032 80 K HA -0.101 4.219 4.320 0.000 0.000 0.209 80 K C 1.696 178.307 176.600 0.019 0.000 1.048 80 K CA 2.168 58.471 56.287 0.026 0.000 0.927 80 K CB -0.802 31.710 32.500 0.020 0.000 0.712 80 K HN 0.922 nan 8.250 nan 0.000 0.441 81 G N 1.785 110.599 108.800 0.023 0.000 2.422 81 G HA2 -0.207 3.753 3.960 0.000 0.000 0.218 81 G HA3 -0.207 3.753 3.960 0.000 0.000 0.218 81 G C 0.601 175.508 174.900 0.012 0.000 1.146 81 G CA 0.077 45.184 45.100 0.012 0.000 0.769 81 G HN 0.208 nan 8.290 nan 0.000 0.547 82 K N 1.169 121.582 120.400 0.022 0.000 2.518 82 K HA 0.056 4.376 4.320 0.000 0.000 0.276 82 K C 1.141 177.735 176.600 -0.009 0.000 0.974 82 K CA 0.104 56.392 56.287 0.002 0.000 0.986 82 K CB 0.487 32.979 32.500 -0.012 0.000 0.901 82 K HN 0.351 nan 8.250 nan 0.000 0.497 83 I N 0.908 121.467 120.570 -0.019 0.000 6.083 83 I HA 0.039 4.209 4.170 0.000 0.000 0.233 83 I C 1.873 177.975 176.117 -0.026 0.000 0.777 83 I CA -0.588 60.701 61.300 -0.019 0.000 2.217 83 I CB -0.511 37.479 38.000 -0.017 0.000 1.396 83 I HN 0.439 nan 8.210 nan 0.000 0.490 84 L N 1.106 122.312 121.223 -0.030 0.000 2.042 84 L HA 0.056 4.396 4.340 0.000 0.000 0.210 84 L C 1.020 177.859 176.870 -0.051 0.000 1.076 84 L CA 1.441 56.261 54.840 -0.034 0.000 0.749 84 L CB -0.512 41.526 42.059 -0.035 0.000 0.893 84 L HN 0.745 nan 8.230 nan 0.000 0.432 85 A N -1.035 121.745 122.820 -0.067 0.000 2.586 85 A HA 0.631 4.951 4.320 0.000 0.000 0.291 85 A C -1.533 175.983 177.584 -0.112 0.000 1.062 85 A CA -0.623 51.355 52.037 -0.099 0.000 0.666 85 A CB 1.564 20.484 19.000 -0.134 0.000 1.281 85 A HN -0.087 nan 8.150 nan 0.000 0.421 86 K N 0.744 121.054 120.400 -0.150 0.000 2.443 86 K HA 0.664 4.984 4.320 0.000 0.000 0.252 86 K C -0.844 175.624 176.600 -0.221 0.000 0.933 86 K CA -0.399 55.779 56.287 -0.181 0.000 0.792 86 K CB 1.100 33.465 32.500 -0.224 0.000 1.185 86 K HN 0.796 nan 8.250 nan 0.000 0.425 87 R N 4.435 124.812 120.500 -0.204 0.000 2.561 87 R HA 0.616 4.955 4.340 0.000 0.000 0.297 87 R C -0.855 175.348 176.300 -0.162 0.000 0.969 87 R CA -0.784 55.202 56.100 -0.191 0.000 0.879 87 R CB 0.975 31.173 30.300 -0.170 0.000 1.178 87 R HN 0.458 nan 8.270 nan 0.000 0.445 88 I N 2.223 122.708 120.570 -0.143 0.000 2.545 88 I HA 0.259 4.429 4.170 0.000 0.000 0.292 88 I C -0.823 175.266 176.117 -0.045 0.000 1.040 88 I CA -1.300 59.933 61.300 -0.112 0.000 1.068 88 I CB 2.385 40.292 38.000 -0.156 0.000 1.251 88 I HN 0.572 nan 8.210 nan 0.000 0.424 89 N N 4.808 123.499 118.700 -0.015 0.000 2.408 89 N HA 0.490 5.230 4.740 0.000 0.000 0.257 89 N C -0.995 174.538 175.510 0.038 0.000 1.064 89 N CA -0.132 52.928 53.050 0.016 0.000 0.952 89 N CB 1.600 40.103 38.487 0.027 0.000 1.093 89 N HN 0.289 nan 8.380 nan 0.000 0.490 90 V N 2.389 122.336 119.914 0.055 0.000 2.932 90 V HA 0.468 4.588 4.120 0.000 0.000 0.307 90 V C -0.903 175.259 176.094 0.113 0.000 1.147 90 V CA -0.863 61.492 62.300 0.091 0.000 0.951 90 V CB 1.814 33.682 31.823 0.075 0.000 1.031 90 V HN 0.619 nan 8.190 nan 0.000 0.426 91 R N 4.091 124.703 120.500 0.186 0.000 2.528 91 R HA 0.432 4.772 4.340 0.000 0.000 0.271 91 R C 1.060 177.401 176.300 0.068 0.000 1.056 91 R CA -0.677 55.497 56.100 0.123 0.000 1.117 91 R CB 0.901 31.312 30.300 0.184 0.000 1.085 91 R HN 0.736 nan 8.270 nan 0.000 0.530 92 I N 2.110 122.654 120.570 -0.042 0.000 2.454 92 I HA -0.219 3.951 4.170 0.000 0.000 0.254 92 I C 1.487 177.592 176.117 -0.020 0.000 1.156 92 I CA 1.638 62.942 61.300 0.006 0.000 1.433 92 I CB -0.398 37.607 38.000 0.009 0.000 1.082 92 I HN 0.633 nan 8.210 nan 0.000 0.432 93 E N 0.095 120.235 120.200 -0.099 0.000 2.171 93 E HA -0.211 4.139 4.350 0.000 0.000 0.197 93 E C 1.098 177.514 176.600 -0.308 0.000 0.997 93 E CA 1.061 57.352 56.400 -0.180 0.000 0.810 93 E CB -0.263 29.275 29.700 -0.270 0.000 0.738 93 E HN 0.661 nan 8.360 nan 0.000 0.467 94 H N -1.131 117.973 119.070 0.058 0.000 2.488 94 H HA 0.259 4.815 4.556 0.000 0.000 0.294 94 H C 0.040 175.379 175.328 0.018 0.000 1.088 94 H CA -0.235 55.838 56.048 0.043 0.000 1.086 94 H CB 0.185 29.982 29.762 0.057 0.000 1.569 94 H HN 0.038 nan 8.280 nan 0.000 0.548 95 I N 0.880 121.481 120.570 0.051 0.000 2.785 95 I HA 0.314 4.484 4.170 0.000 0.000 0.302 95 I C -1.117 174.974 176.117 -0.043 0.000 1.069 95 I CA -0.694 60.584 61.300 -0.036 0.000 1.045 95 I CB 2.197 40.102 38.000 -0.159 0.000 1.236 95 I HN -0.128 nan 8.210 nan 0.000 0.429 96 K N 3.953 124.291 120.400 -0.103 0.000 2.498 96 K HA 0.428 4.748 4.320 0.000 0.000 0.254 96 K C -1.502 175.026 176.600 -0.120 0.000 0.933 96 K CA -0.847 55.403 56.287 -0.063 0.000 0.806 96 K CB 1.788 34.227 32.500 -0.103 0.000 1.301 96 K HN 0.758 nan 8.250 nan 0.000 0.432 97 H N -0.880 118.242 119.070 0.087 0.000 2.707 97 H HA 0.421 4.977 4.556 0.000 0.000 0.359 97 H C -0.149 175.212 175.328 0.054 0.000 1.113 97 H CA -0.404 55.711 56.048 0.111 0.000 1.422 97 H CB 1.297 31.237 29.762 0.296 0.000 1.443 97 H HN 0.347 nan 8.280 nan 0.000 0.591 98 S N 0.000 115.745 115.700 0.075 0.000 2.498 98 S HA 0.000 4.470 4.470 0.000 0.000 0.327 98 S CA 0.000 58.216 58.200 0.027 0.000 1.107 98 S CB 0.000 63.200 63.200 0.001 0.000 0.593 98 S HN 0.000 nan 8.310 nan 0.000 0.517