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 1fkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.615 174.900 -0.475 0.000 0.946 1 G CA 0.000 44.593 45.100 -0.846 0.000 0.502 2 V N 0.255 119.999 119.914 -0.283 0.000 2.709 2 V HA 0.749 4.868 4.120 -0.002 0.000 0.308 2 V C -1.211 174.840 176.094 -0.071 0.000 1.062 2 V CA -0.495 61.740 62.300 -0.109 0.000 0.901 2 V CB 1.752 33.545 31.823 -0.049 0.000 1.003 2 V HN 0.794 nan 8.190 nan 0.000 0.425 3 Q N 4.113 123.893 119.800 -0.033 0.000 2.312 3 Q HA 0.722 5.061 4.340 -0.002 0.000 0.263 3 Q C -1.367 174.627 176.000 -0.010 0.000 0.995 3 Q CA -0.707 55.083 55.803 -0.021 0.000 0.853 3 Q CB 2.702 31.434 28.738 -0.011 0.000 1.300 3 Q HN 0.627 nan 8.270 nan 0.000 0.448 4 V N 2.419 122.328 119.914 -0.009 0.000 2.409 4 V HA 0.330 4.449 4.120 -0.002 0.000 0.291 4 V C -0.654 175.440 176.094 0.001 0.000 1.020 4 V CA -0.629 61.667 62.300 -0.007 0.000 0.848 4 V CB 1.560 33.380 31.823 -0.004 0.000 0.990 4 V HN 0.748 nan 8.190 nan 0.000 0.430 5 E N 2.339 122.541 120.200 0.003 0.000 2.191 5 E HA 0.439 4.787 4.350 -0.002 0.000 0.263 5 E C -0.781 175.822 176.600 0.006 0.000 0.881 5 E CA -0.597 55.806 56.400 0.006 0.000 0.757 5 E CB 2.065 31.770 29.700 0.007 0.000 1.147 5 E HN 0.598 nan 8.360 nan 0.000 0.414 6 T N 3.462 118.021 114.554 0.007 0.000 2.794 6 T HA 0.216 4.565 4.350 -0.002 0.000 0.296 6 T C 1.224 175.927 174.700 0.005 0.000 0.949 6 T CA -0.044 62.059 62.100 0.006 0.000 1.101 6 T CB 0.522 69.395 68.868 0.009 0.000 0.905 6 T HN 0.407 nan 8.240 nan 0.000 0.516 7 I N 1.410 121.982 120.570 0.003 0.000 2.512 7 I HA 0.058 4.226 4.170 -0.002 0.000 0.247 7 I C 0.883 177.001 176.117 0.002 0.000 1.094 7 I CA 0.576 61.878 61.300 0.003 0.000 1.427 7 I CB 0.331 38.334 38.000 0.005 0.000 1.149 7 I HN 0.428 nan 8.210 nan 0.000 0.438 8 S N 1.467 117.167 115.700 -0.000 0.000 2.538 8 S HA 0.419 4.888 4.470 -0.002 0.000 0.288 8 S C -2.489 172.107 174.600 -0.007 0.000 1.108 8 S CA -1.033 57.166 58.200 -0.002 0.000 0.971 8 S CB 2.114 65.312 63.200 -0.002 0.000 1.041 8 S HN -0.042 nan 8.310 nan 0.000 0.483 9 P HA 0.295 nan 4.420 nan 0.000 0.274 9 P C 0.205 177.487 177.300 -0.030 0.000 1.237 9 P CA -0.142 62.950 63.100 -0.013 0.000 0.793 9 P CB 0.514 32.211 31.700 -0.005 0.000 0.977 10 G N 0.917 109.684 108.800 -0.055 0.000 2.606 10 G HA2 0.200 4.158 3.960 -0.002 0.000 0.262 10 G HA3 0.200 4.158 3.960 -0.002 0.000 0.262 10 G C 0.406 175.253 174.900 -0.088 0.000 1.394 10 G CA -0.305 44.741 45.100 -0.090 0.000 1.044 10 G HN 0.517 nan 8.290 nan 0.000 0.553 11 D N -1.798 118.530 120.400 -0.121 0.000 2.363 11 D HA 0.131 4.769 4.640 -0.002 0.000 0.226 11 D C 1.671 177.928 176.300 -0.072 0.000 1.020 11 D CA 0.847 54.796 54.000 -0.086 0.000 0.892 11 D CB -0.440 40.309 40.800 -0.085 0.000 0.900 11 D HN 1.095 nan 8.370 nan 0.000 0.531 12 G N 1.562 110.300 108.800 -0.104 0.000 2.166 12 G HA2 -0.398 3.560 3.960 -0.002 0.000 0.260 12 G HA3 -0.398 3.560 3.960 -0.002 0.000 0.260 12 G C 0.992 175.979 174.900 0.145 0.000 0.986 12 G CA 0.893 46.010 45.100 0.029 0.000 0.683 12 G HN 0.672 nan 8.290 nan 0.000 0.527 13 R N -2.678 117.832 120.500 0.017 0.000 2.729 13 R HA 0.145 4.483 4.340 -0.002 0.000 0.215 13 R C -0.029 176.341 176.300 0.118 0.000 0.970 13 R CA 0.621 56.821 56.100 0.167 0.000 1.196 13 R CB 0.005 30.357 30.300 0.086 0.000 1.670 13 R HN 0.230 nan 8.270 nan 0.000 0.575 14 T N 2.451 116.930 114.554 -0.124 0.000 2.910 14 T HA 0.456 4.805 4.350 -0.002 0.000 0.323 14 T C -1.148 173.398 174.700 -0.257 0.000 1.091 14 T CA -0.208 61.837 62.100 -0.091 0.000 0.960 14 T CB 0.067 68.878 68.868 -0.095 0.000 1.024 14 T HN -0.010 nan 8.240 nan 0.000 0.509 15 F N 3.149 123.091 119.950 -0.014 0.000 2.450 15 F HA 0.457 4.984 4.527 0.001 0.000 0.332 15 F C -2.041 173.747 175.800 -0.019 0.000 1.093 15 F CA -2.850 55.142 58.000 -0.013 0.000 1.003 15 F CB 0.857 39.852 39.000 -0.008 0.000 1.151 15 F HN 0.272 nan 8.300 nan 0.000 0.474 16 P HA 0.057 nan 4.420 nan 0.000 0.264 16 P C -0.819 176.516 177.300 0.060 0.000 1.193 16 P CA 0.010 63.138 63.100 0.047 0.000 0.763 16 P CB 0.524 32.237 31.700 0.022 0.000 0.810 17 K N 3.074 123.487 120.400 0.021 0.000 2.281 17 K HA 0.410 4.729 4.320 -0.002 0.000 0.242 17 K C 0.291 176.890 176.600 -0.002 0.000 0.971 17 K CA -0.928 55.371 56.287 0.019 0.000 0.834 17 K CB 1.789 34.298 32.500 0.016 0.000 1.181 17 K HN 0.345 nan 8.250 nan 0.000 0.435 18 R N -0.453 120.050 120.500 0.006 0.000 2.623 18 R HA 0.132 4.470 4.340 -0.002 0.000 0.271 18 R C 0.963 177.255 176.300 -0.014 0.000 1.043 18 R CA 1.450 57.551 56.100 0.001 0.000 1.083 18 R CB 0.021 30.328 30.300 0.011 0.000 0.974 18 R HN 0.957 nan 8.270 nan 0.000 0.436 19 G N 1.277 110.062 108.800 -0.025 0.000 2.179 19 G HA2 -0.299 3.659 3.960 -0.002 0.000 0.260 19 G HA3 -0.299 3.659 3.960 -0.002 0.000 0.260 19 G C 0.032 174.901 174.900 -0.051 0.000 0.977 19 G CA -0.085 44.996 45.100 -0.032 0.000 0.641 19 G HN 0.558 nan 8.290 nan 0.000 0.533 20 Q N 0.094 119.852 119.800 -0.071 0.000 2.205 20 Q HA 0.576 4.915 4.340 -0.002 0.000 0.249 20 Q C -0.328 175.584 176.000 -0.147 0.000 0.948 20 Q CA -0.249 55.500 55.803 -0.090 0.000 0.895 20 Q CB 1.241 29.929 28.738 -0.084 0.000 1.249 20 Q HN 0.167 nan 8.270 nan 0.000 0.458 21 T N 1.372 115.833 114.554 -0.155 0.000 2.743 21 T HA 0.232 4.581 4.350 -0.002 0.000 0.293 21 T C -0.469 174.065 174.700 -0.277 0.000 0.945 21 T CA -0.422 61.544 62.100 -0.223 0.000 1.030 21 T CB 0.058 68.831 68.868 -0.159 0.000 0.912 21 T HN 0.553 nan 8.240 nan 0.000 0.483 22 C N 4.249 123.261 119.300 -0.480 0.000 2.415 22 C HA 0.498 4.956 4.460 -0.002 0.000 0.369 22 C C 0.600 175.434 174.990 -0.260 0.000 1.279 22 C CA -0.997 57.768 59.018 -0.421 0.000 1.886 22 C CB -0.499 26.834 27.740 -0.679 0.000 2.468 22 C HN 0.615 nan 8.230 nan 0.000 0.553 23 V N 5.389 125.239 119.914 -0.106 0.000 2.370 23 V HA 0.629 4.748 4.120 -0.002 0.000 0.283 23 V C 0.155 176.285 176.094 0.061 0.000 1.023 23 V CA -0.121 62.159 62.300 -0.034 0.000 0.857 23 V CB 1.112 32.901 31.823 -0.057 0.000 0.985 23 V HN 0.817 nan 8.190 nan 0.000 0.443 24 V N 1.737 121.760 119.914 0.182 0.000 3.102 24 V HA 0.701 4.820 4.120 -0.002 0.000 0.312 24 V C -1.009 175.239 176.094 0.257 0.000 1.135 24 V CA -0.722 61.740 62.300 0.271 0.000 1.022 24 V CB 2.466 34.578 31.823 0.481 0.000 1.056 24 V HN 0.763 nan 8.190 nan 0.000 0.436 25 H N 1.838 121.077 119.070 0.281 0.000 2.492 25 H HA 0.757 5.311 4.556 -0.003 0.000 0.345 25 H C -1.326 174.188 175.328 0.310 0.000 1.136 25 H CA -0.040 56.149 56.048 0.236 0.000 1.202 25 H CB 1.833 31.661 29.762 0.110 0.000 1.524 25 H HN 0.940 nan 8.280 nan 0.000 0.506 26 Y N -0.913 119.615 120.300 0.380 0.000 2.571 26 Y HA 0.576 5.125 4.550 -0.002 0.000 0.341 26 Y C -1.320 174.706 175.900 0.209 0.000 1.076 26 Y CA -0.880 57.416 58.100 0.327 0.000 1.029 26 Y CB 1.257 40.043 38.460 0.543 0.000 1.308 26 Y HN 0.349 nan 8.280 nan 0.000 0.461 27 T N 2.312 117.006 114.554 0.233 0.000 2.879 27 T HA 0.647 4.995 4.350 -0.002 0.000 0.290 27 T C -0.261 174.457 174.700 0.030 0.000 0.993 27 T CA -0.498 61.611 62.100 0.014 0.000 0.975 27 T CB 1.321 70.148 68.868 -0.068 0.000 0.981 27 T HN 1.114 nan 8.240 nan 0.000 0.439 28 G N 2.755 111.381 108.800 -0.291 0.000 2.356 28 G HA2 0.722 4.681 3.960 -0.002 0.000 0.322 28 G HA3 0.722 4.681 3.960 -0.002 0.000 0.322 28 G C -0.847 173.273 174.900 -1.300 0.000 1.125 28 G CA -0.600 43.871 45.100 -1.047 0.000 0.885 28 G HN 0.599 nan 8.290 nan 0.000 0.467 29 M N 1.061 120.187 119.600 -0.791 0.000 2.531 29 M HA 0.368 4.846 4.480 -0.002 0.000 0.286 29 M C -0.863 175.463 176.300 0.042 0.000 1.232 29 M CA -0.781 54.334 55.300 -0.307 0.000 0.877 29 M CB 2.370 34.864 32.600 -0.178 0.000 1.726 29 M HN 0.276 nan 8.290 nan 0.000 0.463 30 L N 1.251 122.567 121.223 0.156 0.000 2.482 30 L HA 0.183 4.521 4.340 -0.002 0.000 0.242 30 L C 1.608 178.516 176.870 0.063 0.000 1.210 30 L CA 0.607 55.527 54.840 0.133 0.000 0.819 30 L CB 0.176 42.306 42.059 0.118 0.000 1.203 30 L HN 0.692 nan 8.230 nan 0.000 0.495 31 E N 0.352 120.586 120.200 0.058 0.000 2.338 31 E HA -0.157 4.192 4.350 -0.002 0.000 0.197 31 E C 0.739 177.356 176.600 0.028 0.000 1.007 31 E CA 0.884 57.309 56.400 0.041 0.000 0.849 31 E CB -0.012 29.714 29.700 0.044 0.000 0.774 31 E HN 0.669 nan 8.360 nan 0.000 0.506 32 D N -1.411 119.007 120.400 0.030 0.000 2.328 32 D HA 0.052 4.691 4.640 -0.002 0.000 0.221 32 D C 1.244 177.551 176.300 0.012 0.000 1.072 32 D CA 0.674 54.687 54.000 0.020 0.000 0.850 32 D CB 0.151 40.964 40.800 0.022 0.000 0.922 32 D HN 0.145 nan 8.370 nan 0.000 0.516 33 G N 0.395 109.199 108.800 0.007 0.000 2.175 33 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.244 33 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.244 33 G C 0.184 175.075 174.900 -0.014 0.000 0.982 33 G CA -0.128 44.966 45.100 -0.010 0.000 0.641 33 G HN 0.389 nan 8.290 nan 0.000 0.527 34 K N 1.119 121.526 120.400 0.011 0.000 2.383 34 K HA 0.218 4.537 4.320 -0.002 0.000 0.286 34 K C 0.616 177.222 176.600 0.010 0.000 1.051 34 K CA -0.166 56.132 56.287 0.018 0.000 0.974 34 K CB 0.760 33.288 32.500 0.046 0.000 0.968 34 K HN 0.328 nan 8.250 nan 0.000 0.475 35 K N 3.498 123.874 120.400 -0.041 0.000 2.368 35 K HA 0.017 4.336 4.320 -0.002 0.000 0.282 35 K C 0.346 176.914 176.600 -0.054 0.000 1.035 35 K CA -0.068 56.138 56.287 -0.135 0.000 0.973 35 K CB 0.341 32.766 32.500 -0.125 0.000 0.957 35 K HN 0.493 nan 8.250 nan 0.000 0.474 36 F N 0.559 120.485 119.950 -0.039 0.000 2.727 36 F HA 0.438 4.963 4.527 -0.003 0.000 0.302 36 F C -0.267 175.528 175.800 -0.009 0.000 1.107 36 F CA -0.773 57.211 58.000 -0.026 0.000 1.277 36 F CB 0.475 39.453 39.000 -0.036 0.000 1.079 36 F HN 0.398 nan 8.300 nan 0.000 0.594 37 D N -0.362 119.894 120.400 -0.240 0.000 2.663 37 D HA 0.461 5.099 4.640 -0.002 0.000 0.233 37 D C -1.628 174.563 176.300 -0.181 0.000 1.240 37 D CA -0.242 53.721 54.000 -0.061 0.000 0.774 37 D CB 2.247 43.167 40.800 0.201 0.000 1.443 37 D HN 0.007 nan 8.370 nan 0.000 0.441 38 S N 0.309 115.880 115.700 -0.215 0.000 2.562 38 S HA 0.389 4.857 4.470 -0.002 0.000 0.274 38 S C 0.595 174.950 174.600 -0.408 0.000 1.160 38 S CA 0.158 58.128 58.200 -0.383 0.000 0.933 38 S CB 0.937 63.998 63.200 -0.231 0.000 1.100 38 S HN 0.488 nan 8.310 nan 0.000 0.468 39 S N 4.505 119.821 115.700 -0.640 0.000 2.428 39 S HA -0.004 4.465 4.470 -0.002 0.000 0.230 39 S C 1.600 176.188 174.600 -0.021 0.000 1.014 39 S CA 0.230 58.299 58.200 -0.217 0.000 0.957 39 S CB -0.306 62.874 63.200 -0.034 0.000 0.784 39 S HN 0.764 nan 8.310 nan 0.000 0.499 40 R N 1.398 121.796 120.500 -0.170 0.000 2.092 40 R HA -0.002 4.336 4.340 -0.002 0.000 0.231 40 R C 1.458 177.665 176.300 -0.154 0.000 1.119 40 R CA 1.442 57.352 56.100 -0.317 0.000 0.970 40 R CB -0.435 29.644 30.300 -0.367 0.000 0.864 40 R HN 0.410 nan 8.270 nan 0.000 0.440 41 D N 0.374 120.702 120.400 -0.121 0.000 2.263 41 D HA -0.108 4.531 4.640 -0.002 0.000 0.208 41 D C 1.454 177.733 176.300 -0.035 0.000 0.971 41 D CA 1.054 55.009 54.000 -0.075 0.000 0.867 41 D CB 0.010 40.766 40.800 -0.073 0.000 0.929 41 D HN 0.221 nan 8.370 nan 0.000 0.492 42 R N 0.293 120.784 120.500 -0.015 0.000 2.317 42 R HA 0.116 4.454 4.340 -0.002 0.000 0.208 42 R C 0.122 176.452 176.300 0.051 0.000 0.914 42 R CA -0.148 55.965 56.100 0.022 0.000 1.060 42 R CB 0.116 30.439 30.300 0.039 0.000 1.015 42 R HN 0.028 nan 8.270 nan 0.000 0.498 43 N N 1.653 120.389 118.700 0.060 0.000 2.710 43 N HA -0.214 4.525 4.740 -0.002 0.000 0.249 43 N C -0.547 175.059 175.510 0.161 0.000 1.059 43 N CA 1.256 54.368 53.050 0.104 0.000 0.720 43 N CB -0.692 37.828 38.487 0.054 0.000 0.983 43 N HN 0.327 nan 8.380 nan 0.000 0.544 44 K N 0.346 120.873 120.400 0.212 0.000 2.637 44 K HA 0.378 4.697 4.320 -0.002 0.000 0.248 44 K C -2.864 173.801 176.600 0.108 0.000 0.971 44 K CA -1.410 54.958 56.287 0.135 0.000 0.858 44 K CB 1.942 34.505 32.500 0.105 0.000 1.170 44 K HN -0.281 nan 8.250 nan 0.000 0.443 45 P HA 0.002 nan 4.420 nan 0.000 0.268 45 P C -1.125 176.240 177.300 0.108 0.000 1.208 45 P CA -0.204 62.763 63.100 -0.222 0.000 0.777 45 P CB 0.269 31.805 31.700 -0.273 0.000 0.875 46 F N 2.296 122.307 119.950 0.101 0.000 2.421 46 F HA 0.463 4.988 4.527 -0.003 0.000 0.337 46 F C -0.088 175.847 175.800 0.225 0.000 1.105 46 F CA -0.573 57.555 58.000 0.214 0.000 1.049 46 F CB 1.155 40.390 39.000 0.393 0.000 1.139 46 F HN 0.100 nan 8.300 nan 0.000 0.479 47 K N 6.452 126.476 120.400 -0.627 0.000 2.316 47 K HA 0.630 4.949 4.320 -0.002 0.000 0.251 47 K C -1.627 174.618 176.600 -0.592 0.000 0.934 47 K CA -0.722 55.297 56.287 -0.447 0.000 0.802 47 K CB 2.481 34.839 32.500 -0.238 0.000 1.171 47 K HN 0.598 nan 8.250 nan 0.000 0.426 48 F N -1.041 118.631 119.950 -0.463 0.000 2.693 48 F HA 0.549 5.074 4.527 -0.003 0.000 0.309 48 F C -1.591 174.142 175.800 -0.112 0.000 1.129 48 F CA -1.315 56.510 58.000 -0.292 0.000 0.948 48 F CB 1.155 40.019 39.000 -0.227 0.000 1.315 48 F HN 0.259 nan 8.300 nan 0.000 0.447 49 M N 2.983 122.536 119.600 -0.077 0.000 2.436 49 M HA 0.472 4.950 4.480 -0.002 0.000 0.331 49 M C -1.294 175.031 176.300 0.042 0.000 1.135 49 M CA -1.025 54.195 55.300 -0.132 0.000 0.987 49 M CB 2.016 34.580 32.600 -0.059 0.000 1.687 49 M HN 0.633 nan 8.290 nan 0.000 0.445 50 L N 1.900 123.111 121.223 -0.020 0.000 2.397 50 L HA 0.481 4.820 4.340 -0.002 0.000 0.271 50 L C 1.032 177.943 176.870 0.069 0.000 1.148 50 L CA 1.427 56.324 54.840 0.095 0.000 0.825 50 L CB 0.972 43.063 42.059 0.053 0.000 1.117 50 L HN 0.987 nan 8.230 nan 0.000 0.456 51 G N 2.394 111.246 108.800 0.086 0.000 2.176 51 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.232 51 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.232 51 G C 0.752 175.679 174.900 0.046 0.000 0.986 51 G CA 0.240 45.372 45.100 0.054 0.000 0.643 51 G HN 0.571 nan 8.290 nan 0.000 0.522 52 K N 0.029 120.464 120.400 0.059 0.000 2.478 52 K HA 0.318 4.637 4.320 -0.002 0.000 0.205 52 K C 1.000 177.624 176.600 0.040 0.000 1.033 52 K CA 0.028 56.342 56.287 0.044 0.000 1.091 52 K CB 0.438 32.965 32.500 0.044 0.000 0.844 52 K HN 0.414 nan 8.250 nan 0.000 0.507 53 Q N 0.320 120.143 119.800 0.039 0.000 2.457 53 Q HA -0.253 4.086 4.340 -0.002 0.000 0.283 53 Q C 0.166 176.178 176.000 0.019 0.000 1.234 53 Q CA 0.755 56.569 55.803 0.018 0.000 0.877 53 Q CB -1.223 27.516 28.738 0.002 0.000 1.250 53 Q HN 0.413 nan 8.270 nan 0.000 0.481 54 E N -0.533 119.698 120.200 0.052 0.000 2.371 54 E HA 0.004 4.353 4.350 -0.002 0.000 0.194 54 E C 0.684 177.276 176.600 -0.012 0.000 1.012 54 E CA 1.034 57.468 56.400 0.058 0.000 0.860 54 E CB 0.546 30.328 29.700 0.138 0.000 0.811 54 E HN 0.387 nan 8.360 nan 0.000 0.502 55 V N -1.339 118.530 119.914 -0.076 0.000 3.160 55 V HA 0.389 4.508 4.120 -0.002 0.000 0.310 55 V C 0.125 176.092 176.094 -0.212 0.000 1.181 55 V CA -1.569 60.571 62.300 -0.267 0.000 1.047 55 V CB 1.365 32.891 31.823 -0.494 0.000 1.068 55 V HN 0.085 nan 8.190 nan 0.000 0.441 56 I N -1.214 119.167 120.570 -0.315 0.000 2.948 56 I HA 0.364 4.532 4.170 -0.002 0.000 0.290 56 I C 1.609 177.665 176.117 -0.102 0.000 1.226 56 I CA -0.205 60.946 61.300 -0.250 0.000 1.413 56 I CB 0.212 37.989 38.000 -0.372 0.000 1.352 56 I HN 0.779 nan 8.210 nan 0.000 0.597 57 R N 4.130 124.577 120.500 -0.088 0.000 2.159 57 R HA -0.060 4.279 4.340 -0.002 0.000 0.237 57 R C 2.015 178.419 176.300 0.175 0.000 1.131 57 R CA 1.845 57.941 56.100 -0.005 0.000 0.982 57 R CB -1.054 29.128 30.300 -0.197 0.000 0.868 57 R HN 0.983 nan 8.270 nan 0.000 0.453 58 G N -1.173 107.760 108.800 0.221 0.000 2.422 58 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.218 58 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.218 58 G C 0.907 175.914 174.900 0.178 0.000 1.146 58 G CA 0.740 45.995 45.100 0.257 0.000 0.769 58 G HN 0.372 nan 8.290 nan 0.000 0.547 59 W N 0.518 121.741 121.300 -0.128 0.000 2.443 59 W HA 0.181 4.839 4.660 -0.002 0.000 0.296 59 W C 2.566 179.064 176.519 -0.035 0.000 1.202 59 W CA 0.923 58.159 57.345 -0.182 0.000 1.312 59 W CB -0.356 28.855 29.460 -0.414 0.000 1.120 59 W HN 0.301 nan 8.180 nan 0.000 0.536 60 E N 0.534 120.876 120.200 0.235 0.000 2.070 60 E HA -0.237 4.111 4.350 -0.002 0.000 0.197 60 E C 1.920 178.623 176.600 0.171 0.000 1.004 60 E CA 2.035 58.568 56.400 0.222 0.000 0.805 60 E CB -0.119 29.674 29.700 0.155 0.000 0.744 60 E HN 0.042 nan 8.360 nan 0.000 0.451 61 E N -0.746 119.543 120.200 0.148 0.000 2.158 61 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 61 E C 2.045 178.687 176.600 0.070 0.000 0.982 61 E CA 1.007 57.474 56.400 0.113 0.000 0.823 61 E CB -0.453 29.321 29.700 0.124 0.000 0.766 61 E HN 0.423 nan 8.360 nan 0.000 0.468 62 G N 0.908 109.731 108.800 0.039 0.000 2.396 62 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.214 62 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.214 62 G C 1.769 176.654 174.900 -0.024 0.000 1.166 62 G CA 0.460 45.545 45.100 -0.025 0.000 0.793 62 G HN 0.171 nan 8.290 nan 0.000 0.533 63 V N 1.629 121.537 119.914 -0.009 0.000 2.667 63 V HA -0.022 4.097 4.120 -0.002 0.000 0.252 63 V C 3.208 179.362 176.094 0.100 0.000 1.065 63 V CA 1.530 63.852 62.300 0.037 0.000 1.083 63 V CB -0.445 31.483 31.823 0.175 0.000 0.692 63 V HN 0.435 nan 8.190 nan 0.000 0.468 64 A N -0.700 122.193 122.820 0.122 0.000 2.070 64 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 64 A C 2.042 179.734 177.584 0.180 0.000 1.159 64 A CA 1.420 53.538 52.037 0.135 0.000 0.656 64 A CB -0.349 18.714 19.000 0.105 0.000 0.800 64 A HN 0.642 nan 8.150 nan 0.000 0.453 65 Q N -1.188 118.703 119.800 0.152 0.000 2.320 65 Q HA 0.302 4.641 4.340 -0.002 0.000 0.201 65 Q C -0.256 175.910 176.000 0.277 0.000 0.910 65 Q CA -0.093 55.822 55.803 0.187 0.000 0.946 65 Q CB 0.234 29.024 28.738 0.087 0.000 1.062 65 Q HN 0.647 nan 8.270 nan 0.000 0.503 66 M N 0.374 120.088 119.600 0.189 0.000 2.472 66 M HA 0.287 4.765 4.480 -0.002 0.000 0.331 66 M C -0.189 175.980 176.300 -0.218 0.000 1.170 66 M CA -0.610 54.708 55.300 0.030 0.000 1.009 66 M CB 2.075 34.662 32.600 -0.022 0.000 1.672 66 M HN -0.078 nan 8.290 nan 0.000 0.453 67 S N 0.790 116.211 115.700 -0.465 0.000 2.681 67 S HA 0.643 5.111 4.470 -0.002 0.000 0.299 67 S C -0.265 174.130 174.600 -0.341 0.000 1.113 67 S CA -1.056 56.697 58.200 -0.745 0.000 1.013 67 S CB 1.290 63.881 63.200 -1.015 0.000 1.076 67 S HN 0.465 nan 8.310 nan 0.000 0.534 68 V N 2.100 121.846 119.914 -0.279 0.000 2.557 68 V HA 0.418 4.536 4.120 -0.002 0.000 0.301 68 V C 1.645 177.671 176.094 -0.115 0.000 1.026 68 V CA 1.632 63.841 62.300 -0.152 0.000 1.137 68 V CB -0.329 31.421 31.823 -0.121 0.000 0.917 68 V HN 1.526 nan 8.190 nan 0.000 0.484 69 G N 3.299 112.056 108.800 -0.072 0.000 2.213 69 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.236 69 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.236 69 G C 0.304 175.181 174.900 -0.039 0.000 0.991 69 G CA 0.322 45.395 45.100 -0.044 0.000 0.629 69 G HN 0.772 nan 8.290 nan 0.000 0.517 70 Q N 0.402 120.167 119.800 -0.058 0.000 2.373 70 Q HA 0.548 4.886 4.340 -0.002 0.000 0.255 70 Q C 0.295 176.284 176.000 -0.019 0.000 0.980 70 Q CA -0.342 55.435 55.803 -0.044 0.000 0.882 70 Q CB 0.399 29.098 28.738 -0.065 0.000 1.249 70 Q HN 0.443 nan 8.270 nan 0.000 0.438 71 R N 1.748 122.243 120.500 -0.008 0.000 2.480 71 R HA 0.713 5.052 4.340 -0.002 0.000 0.306 71 R C -1.867 174.432 176.300 -0.001 0.000 0.958 71 R CA -0.204 55.899 56.100 0.005 0.000 0.861 71 R CB 1.473 31.781 30.300 0.013 0.000 1.171 71 R HN 0.668 nan 8.270 nan 0.000 0.445 72 A N 3.709 126.526 122.820 -0.005 0.000 2.556 72 A HA 0.504 4.823 4.320 -0.002 0.000 0.294 72 A C -1.438 176.146 177.584 -0.001 0.000 1.091 72 A CA -0.875 51.157 52.037 -0.008 0.000 0.704 72 A CB 1.703 20.691 19.000 -0.021 0.000 1.300 72 A HN 0.659 nan 8.150 nan 0.000 0.406 73 K N 0.868 121.273 120.400 0.008 0.000 2.211 73 K HA 0.615 4.933 4.320 -0.002 0.000 0.275 73 K C -1.234 175.380 176.600 0.023 0.000 1.024 73 K CA -0.021 56.282 56.287 0.027 0.000 0.887 73 K CB 0.882 33.398 32.500 0.025 0.000 1.084 73 K HN 0.568 nan 8.250 nan 0.000 0.463 74 L N 3.299 124.550 121.223 0.046 0.000 2.287 74 L HA 0.361 4.700 4.340 -0.002 0.000 0.287 74 L C -0.311 176.628 176.870 0.115 0.000 1.022 74 L CA -0.652 54.208 54.840 0.033 0.000 0.814 74 L CB 1.783 43.803 42.059 -0.065 0.000 1.217 74 L HN 0.600 nan 8.230 nan 0.000 0.420 75 T N 4.740 119.343 114.554 0.082 0.000 2.758 75 T HA 0.594 4.943 4.350 -0.002 0.000 0.285 75 T C -0.120 174.639 174.700 0.097 0.000 0.981 75 T CA -0.207 61.953 62.100 0.099 0.000 0.965 75 T CB 1.104 70.005 68.868 0.056 0.000 0.927 75 T HN 0.281 nan 8.240 nan 0.000 0.448 76 I N 3.166 123.829 120.570 0.154 0.000 2.389 76 I HA 0.299 4.468 4.170 -0.002 0.000 0.288 76 I C 0.789 176.986 176.117 0.133 0.000 0.999 76 I CA -0.811 60.579 61.300 0.150 0.000 1.129 76 I CB 1.856 40.009 38.000 0.255 0.000 1.288 76 I HN 0.644 nan 8.210 nan 0.000 0.444 77 S N 5.596 121.349 115.700 0.088 0.000 2.579 77 S HA 0.227 4.696 4.470 -0.002 0.000 0.275 77 S C -1.916 172.774 174.600 0.150 0.000 1.345 77 S CA -0.882 57.379 58.200 0.101 0.000 1.031 77 S CB 0.718 63.953 63.200 0.058 0.000 0.892 77 S HN 0.396 nan 8.310 nan 0.000 0.529 78 P HA -0.160 nan 4.420 nan 0.000 0.216 78 P C 1.117 178.478 177.300 0.102 0.000 1.150 78 P CA 1.502 64.672 63.100 0.117 0.000 0.843 78 P CB -0.150 31.624 31.700 0.123 0.000 0.787 79 D N -1.881 118.608 120.400 0.148 0.000 2.263 79 D HA -0.193 4.445 4.640 -0.002 0.000 0.208 79 D C 1.002 177.331 176.300 0.049 0.000 0.971 79 D CA 1.194 55.264 54.000 0.117 0.000 0.867 79 D CB -1.018 39.886 40.800 0.174 0.000 0.929 79 D HN 0.241 nan 8.370 nan 0.000 0.492 80 Y N 0.386 120.674 120.300 -0.021 0.000 2.493 80 Y HA 0.508 5.056 4.550 -0.002 0.000 0.275 80 Y C 1.439 177.277 175.900 -0.103 0.000 1.183 80 Y CA -0.190 57.887 58.100 -0.038 0.000 1.258 80 Y CB 0.586 39.046 38.460 -0.001 0.000 1.108 80 Y HN 0.188 nan 8.280 nan 0.000 0.521 81 A N -1.712 121.059 122.820 -0.082 0.000 2.770 81 A HA 0.344 4.663 4.320 -0.002 0.000 0.183 81 A C -0.336 176.945 177.584 -0.505 0.000 1.077 81 A CA -0.188 51.635 52.037 -0.357 0.000 1.468 81 A CB -0.111 18.799 19.000 -0.150 0.000 2.037 81 A HN 0.043 nan 8.150 nan 0.000 0.730 82 Y N 1.330 121.642 120.300 0.020 0.000 2.485 82 Y HA 0.426 4.975 4.550 -0.001 0.000 0.260 82 Y C 1.775 177.652 175.900 -0.039 0.000 1.173 82 Y CA 0.103 58.196 58.100 -0.013 0.000 1.252 82 Y CB -0.200 38.252 38.460 -0.013 0.000 1.123 82 Y HN 1.017 nan 8.280 nan 0.000 0.524 83 G N 1.571 110.400 108.800 0.048 0.000 2.627 83 G HA2 -0.395 3.563 3.960 -0.002 0.000 0.312 83 G HA3 -0.395 3.563 3.960 -0.002 0.000 0.312 83 G C 1.450 176.281 174.900 -0.115 0.000 1.299 83 G CA 0.696 45.797 45.100 0.002 0.000 0.989 83 G HN 0.576 nan 8.290 nan 0.000 0.547 84 A N -1.800 120.919 122.820 -0.169 0.000 2.168 84 A HA 0.307 4.626 4.320 -0.002 0.000 0.215 84 A C 2.444 179.866 177.584 -0.271 0.000 1.152 84 A CA 2.600 54.388 52.037 -0.415 0.000 0.716 84 A CB -0.466 18.448 19.000 -0.142 0.000 0.794 84 A HN 0.980 nan 8.150 nan 0.000 0.465 85 T N -0.950 113.532 114.554 -0.120 0.000 2.901 85 T HA 0.425 4.773 4.350 -0.002 0.000 0.252 85 T C 1.293 175.946 174.700 -0.078 0.000 1.035 85 T CA 1.168 63.221 62.100 -0.078 0.000 1.142 85 T CB -0.330 68.518 68.868 -0.033 0.000 0.869 85 T HN 1.456 nan 8.240 nan 0.000 0.442 86 G N 0.758 109.541 108.800 -0.027 0.000 2.660 86 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.215 86 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.215 86 G C -0.723 174.116 174.900 -0.101 0.000 1.345 86 G CA -0.288 44.792 45.100 -0.033 0.000 0.877 86 G HN 0.793 nan 8.290 nan 0.000 0.549 87 H N 1.486 120.346 119.070 -0.349 0.000 2.609 87 H HA 0.615 5.170 4.556 -0.002 0.000 0.344 87 H C -2.174 172.983 175.328 -0.286 0.000 1.040 87 H CA -1.379 54.393 56.048 -0.461 0.000 1.216 87 H CB 2.230 31.488 29.762 -0.839 0.000 1.529 87 H HN 0.479 nan 8.280 nan 0.000 0.519 88 P HA 0.039 nan 4.420 nan 0.000 0.258 88 P C 0.693 177.872 177.300 -0.201 0.000 1.187 88 P CA 1.457 64.370 63.100 -0.312 0.000 0.767 88 P CB 0.371 31.884 31.700 -0.311 0.000 0.770 89 G N 3.383 112.109 108.800 -0.124 0.000 2.168 89 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.257 89 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.257 89 G C 0.569 175.438 174.900 -0.051 0.000 0.997 89 G CA 0.140 45.196 45.100 -0.073 0.000 0.708 89 G HN 0.501 nan 8.290 nan 0.000 0.520 90 I N -1.247 119.284 120.570 -0.065 0.000 4.193 90 I HA 0.382 4.551 4.170 -0.002 0.000 0.287 90 I C 1.085 177.089 176.117 -0.188 0.000 1.175 90 I CA 0.427 61.676 61.300 -0.085 0.000 1.320 90 I CB -0.096 37.863 38.000 -0.068 0.000 1.523 90 I HN 0.105 nan 8.210 nan 0.000 0.450 91 I N 4.249 124.685 120.570 -0.223 0.000 2.406 91 I HA 0.286 4.455 4.170 -0.002 0.000 0.290 91 I C -2.280 173.758 176.117 -0.130 0.000 0.999 91 I CA -1.708 59.443 61.300 -0.248 0.000 1.124 91 I CB 2.329 40.113 38.000 -0.360 0.000 1.289 91 I HN -0.094 nan 8.210 nan 0.000 0.441 92 P HA 0.215 nan 4.420 nan 0.000 0.272 92 P C -2.634 174.640 177.300 -0.044 0.000 1.230 92 P CA -1.484 61.590 63.100 -0.044 0.000 0.788 92 P CB -0.373 31.321 31.700 -0.010 0.000 0.949 93 P HA -0.121 nan 4.420 nan 0.000 0.263 93 P C 0.022 177.265 177.300 -0.096 0.000 1.168 93 P CA 1.115 64.114 63.100 -0.168 0.000 0.759 93 P CB -0.466 31.151 31.700 -0.138 0.000 0.782 94 H N -1.464 117.633 119.070 0.045 0.000 2.839 94 H HA -0.175 4.379 4.556 -0.003 0.000 0.298 94 H C 0.102 175.461 175.328 0.052 0.000 1.224 94 H CA 0.729 56.805 56.048 0.047 0.000 1.144 94 H CB -1.821 27.962 29.762 0.035 0.000 1.372 94 H HN 0.541 nan 8.280 nan 0.000 0.408 95 A N 1.145 124.026 122.820 0.102 0.000 2.274 95 A HA 0.474 4.793 4.320 -0.002 0.000 0.309 95 A C 0.722 178.374 177.584 0.114 0.000 1.226 95 A CA -0.218 51.877 52.037 0.098 0.000 0.853 95 A CB 0.671 19.708 19.000 0.061 0.000 1.146 95 A HN 0.218 nan 8.150 nan 0.000 0.518 96 T N 3.552 118.170 114.554 0.107 0.000 2.851 96 T HA 0.425 4.773 4.350 -0.002 0.000 0.298 96 T C 0.043 174.819 174.700 0.127 0.000 0.977 96 T CA 0.345 62.513 62.100 0.114 0.000 1.126 96 T CB -0.036 68.885 68.868 0.089 0.000 0.916 96 T HN 0.430 nan 8.240 nan 0.000 0.529 97 L N 3.282 124.609 121.223 0.173 0.000 2.325 97 L HA 0.658 4.997 4.340 -0.002 0.000 0.278 97 L C -0.491 176.473 176.870 0.156 0.000 1.023 97 L CA -1.139 53.812 54.840 0.186 0.000 0.811 97 L CB 1.754 44.016 42.059 0.339 0.000 1.249 97 L HN 0.303 nan 8.230 nan 0.000 0.431 98 V N 2.720 122.640 119.914 0.010 0.000 2.409 98 V HA 0.422 4.541 4.120 -0.002 0.000 0.291 98 V C -0.697 175.331 176.094 -0.111 0.000 1.020 98 V CA -0.387 61.928 62.300 0.025 0.000 0.848 98 V CB 1.468 33.292 31.823 0.002 0.000 0.990 98 V HN 0.381 nan 8.190 nan 0.000 0.430 99 F N 2.440 122.445 119.950 0.091 0.000 2.458 99 F HA 0.446 4.971 4.527 -0.002 0.000 0.336 99 F C 0.297 176.117 175.800 0.032 0.000 1.114 99 F CA -0.602 57.459 58.000 0.102 0.000 0.987 99 F CB 1.656 40.749 39.000 0.156 0.000 1.130 99 F HN 0.419 nan 8.300 nan 0.000 0.458 100 D N 3.841 124.367 120.400 0.210 0.000 2.380 100 D HA 0.351 4.990 4.640 -0.002 0.000 0.230 100 D C -1.084 175.317 176.300 0.168 0.000 1.154 100 D CA 0.071 54.145 54.000 0.123 0.000 0.859 100 D CB 1.038 41.877 40.800 0.065 0.000 1.045 100 D HN 0.187 nan 8.370 nan 0.000 0.495 101 V N 3.875 123.842 119.914 0.088 0.000 2.555 101 V HA 0.380 4.499 4.120 -0.002 0.000 0.302 101 V C 0.002 176.131 176.094 0.057 0.000 1.038 101 V CA -0.895 61.444 62.300 0.065 0.000 0.887 101 V CB 1.909 33.614 31.823 -0.198 0.000 0.991 101 V HN 0.495 nan 8.190 nan 0.000 0.434 102 E N 3.161 123.430 120.200 0.116 0.000 2.191 102 E HA 0.475 4.823 4.350 -0.002 0.000 0.263 102 E C -1.406 175.249 176.600 0.091 0.000 0.881 102 E CA -0.850 55.605 56.400 0.092 0.000 0.757 102 E CB 1.727 31.502 29.700 0.124 0.000 1.147 102 E HN 0.575 nan 8.360 nan 0.000 0.414 103 L N 6.692 127.938 121.223 0.039 0.000 2.295 103 L HA 0.239 4.577 4.340 -0.002 0.000 0.288 103 L C -0.143 176.734 176.870 0.011 0.000 1.079 103 L CA 0.340 55.196 54.840 0.028 0.000 0.830 103 L CB 0.377 42.426 42.059 -0.016 0.000 1.200 103 L HN 0.835 nan 8.230 nan 0.000 0.438 104 L N 3.527 124.764 121.223 0.024 0.000 2.162 104 L HA 0.210 4.549 4.340 -0.002 0.000 0.205 104 L C 0.913 177.772 176.870 -0.017 0.000 1.086 104 L CA 0.534 55.380 54.840 0.010 0.000 0.778 104 L CB -0.265 41.802 42.059 0.013 0.000 0.928 104 L HN 0.633 nan 8.230 nan 0.000 0.446 105 K N -0.294 120.087 120.400 -0.032 0.000 2.625 105 K HA 0.478 4.797 4.320 -0.002 0.000 0.284 105 K C -2.011 174.550 176.600 -0.066 0.000 0.984 105 K CA -0.637 55.623 56.287 -0.046 0.000 0.865 105 K CB 1.717 34.194 32.500 -0.039 0.000 1.468 105 K HN -0.117 nan 8.250 nan 0.000 0.407 106 L N 2.629 123.811 121.223 -0.070 0.000 2.356 106 L HA 0.507 4.846 4.340 -0.002 0.000 0.277 106 L C -0.403 176.424 176.870 -0.071 0.000 0.996 106 L CA -0.686 54.104 54.840 -0.084 0.000 0.822 106 L CB 1.994 44.007 42.059 -0.077 0.000 1.256 106 L HN 0.702 nan 8.230 nan 0.000 0.413 107 E N 0.000 120.151 120.200 -0.082 0.000 2.725 107 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 107 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 107 E CB 0.000 29.658 29.700 -0.070 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440