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 1tco_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKAGQ 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.836 174.900 -0.107 0.000 0.946 1 G CA 0.000 45.206 45.100 0.177 0.000 0.502 2 V N 0.583 120.320 119.914 -0.295 0.000 2.340 2 V HA 0.570 4.690 4.120 -0.000 0.000 0.277 2 V C -0.465 175.554 176.094 -0.125 0.000 1.017 2 V CA -0.584 61.584 62.300 -0.221 0.000 0.820 2 V CB 1.004 32.621 31.823 -0.343 0.000 1.028 2 V HN 0.713 nan 8.190 nan 0.000 0.436 3 Q N 4.527 124.294 119.800 -0.055 0.000 2.314 3 Q HA 0.346 4.686 4.340 -0.000 0.000 0.257 3 Q C -0.478 175.505 176.000 -0.028 0.000 0.975 3 Q CA -0.190 55.593 55.803 -0.032 0.000 0.933 3 Q CB 1.608 30.342 28.738 -0.007 0.000 1.195 3 Q HN 0.911 nan 8.270 nan 0.000 0.426 4 V N 1.983 121.877 119.914 -0.033 0.000 2.383 4 V HA 0.509 4.628 4.120 -0.000 0.000 0.275 4 V C -0.693 175.393 176.094 -0.013 0.000 1.036 4 V CA -0.604 61.679 62.300 -0.028 0.000 0.889 4 V CB 1.244 33.046 31.823 -0.036 0.000 0.985 4 V HN 0.641 nan 8.190 nan 0.000 0.459 5 E N 3.020 123.214 120.200 -0.010 0.000 2.185 5 E HA 0.466 4.816 4.350 -0.000 0.000 0.261 5 E C -0.187 176.409 176.600 -0.007 0.000 0.879 5 E CA -0.458 55.939 56.400 -0.004 0.000 0.756 5 E CB 1.772 31.471 29.700 -0.001 0.000 1.152 5 E HN 0.796 nan 8.360 nan 0.000 0.416 6 T N 2.920 117.471 114.554 -0.006 0.000 2.940 6 T HA 0.121 4.471 4.350 -0.000 0.000 0.309 6 T C 1.069 175.763 174.700 -0.009 0.000 1.056 6 T CA 0.362 62.456 62.100 -0.010 0.000 1.137 6 T CB 0.393 69.257 68.868 -0.007 0.000 0.976 6 T HN 0.449 nan 8.240 nan 0.000 0.547 7 I N 0.848 121.410 120.570 -0.012 0.000 3.565 7 I HA 0.139 4.309 4.170 -0.000 0.000 0.287 7 I C 1.103 177.212 176.117 -0.013 0.000 1.193 7 I CA 0.082 61.376 61.300 -0.011 0.000 1.402 7 I CB 0.526 38.520 38.000 -0.010 0.000 1.284 7 I HN 0.563 nan 8.210 nan 0.000 0.454 8 S N 0.261 115.951 115.700 -0.017 0.000 2.536 8 S HA 0.464 4.934 4.470 -0.000 0.000 0.287 8 S C -2.378 172.206 174.600 -0.027 0.000 1.101 8 S CA -1.358 56.830 58.200 -0.019 0.000 0.950 8 S CB 2.028 65.217 63.200 -0.019 0.000 1.056 8 S HN -0.249 nan 8.310 nan 0.000 0.481 9 P HA 0.212 nan 4.420 nan 0.000 0.202 9 P C 0.868 178.133 177.300 -0.058 0.000 1.171 9 P CA 1.888 64.968 63.100 -0.034 0.000 0.925 9 P CB -0.581 31.104 31.700 -0.025 0.000 0.760 10 G N -0.250 108.515 108.800 -0.058 0.000 2.781 10 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.683 10 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.683 10 G C -1.140 173.706 174.900 -0.089 0.000 1.390 10 G CA -0.279 44.772 45.100 -0.082 0.000 0.850 10 G HN 0.518 nan 8.290 nan 0.000 0.557 11 D N -0.236 120.104 120.400 -0.100 0.000 2.346 11 D HA 0.449 5.089 4.640 -0.000 0.000 0.260 11 D C 1.334 177.562 176.300 -0.119 0.000 1.252 11 D CA 0.321 54.272 54.000 -0.082 0.000 0.895 11 D CB 0.889 41.654 40.800 -0.059 0.000 1.097 11 D HN 1.124 nan 8.370 nan 0.000 0.489 12 G N 2.706 111.472 108.800 -0.055 0.000 3.286 12 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.213 12 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.213 12 G C 0.922 175.911 174.900 0.150 0.000 1.274 12 G CA 0.076 45.176 45.100 0.000 0.000 1.218 12 G HN 0.715 nan 8.290 nan 0.000 0.504 13 R N -2.466 118.074 120.500 0.067 0.000 2.551 13 R HA 0.078 4.418 4.340 -0.000 0.000 0.202 13 R C 0.060 176.496 176.300 0.227 0.000 0.861 13 R CA 0.009 56.246 56.100 0.229 0.000 1.018 13 R CB -0.118 30.251 30.300 0.114 0.000 1.435 13 R HN 0.037 nan 8.270 nan 0.000 0.659 14 T N 2.940 117.477 114.554 -0.029 0.000 2.992 14 T HA 0.342 4.692 4.350 -0.000 0.000 0.299 14 T C -0.894 173.707 174.700 -0.164 0.000 1.027 14 T CA -0.087 61.996 62.100 -0.028 0.000 1.001 14 T CB -0.353 68.480 68.868 -0.058 0.000 1.005 14 T HN -0.038 nan 8.240 nan 0.000 0.599 15 F N 4.013 123.951 119.950 -0.019 0.000 2.403 15 F HA 0.485 5.012 4.527 -0.000 0.000 0.326 15 F C -1.612 174.172 175.800 -0.027 0.000 1.081 15 F CA -2.625 55.362 58.000 -0.022 0.000 1.041 15 F CB 0.607 39.596 39.000 -0.018 0.000 1.234 15 F HN 0.247 nan 8.300 nan 0.000 0.503 16 P HA 0.261 nan 4.420 nan 0.000 0.282 16 P C -1.455 175.879 177.300 0.055 0.000 1.249 16 P CA -0.536 62.592 63.100 0.046 0.000 0.806 16 P CB 1.424 33.121 31.700 -0.005 0.000 0.984 17 K N 0.914 121.326 120.400 0.019 0.000 2.238 17 K HA 0.649 4.969 4.320 -0.000 0.000 0.239 17 K C -0.061 176.540 176.600 0.001 0.000 0.987 17 K CA -1.015 55.282 56.287 0.017 0.000 0.857 17 K CB 1.541 34.048 32.500 0.012 0.000 1.154 17 K HN 0.462 nan 8.250 nan 0.000 0.439 18 A N 0.552 123.377 122.820 0.009 0.000 2.520 18 A HA 0.400 4.720 4.320 -0.000 0.000 0.245 18 A C 1.162 178.743 177.584 -0.004 0.000 1.072 18 A CA 1.076 53.119 52.037 0.010 0.000 0.761 18 A CB -0.904 18.107 19.000 0.018 0.000 1.004 18 A HN 0.928 nan 8.150 nan 0.000 0.499 19 G N 1.018 109.811 108.800 -0.011 0.000 2.258 19 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.233 19 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.233 19 G C 0.351 175.223 174.900 -0.047 0.000 1.006 19 G CA 0.407 45.494 45.100 -0.021 0.000 0.620 19 G HN 0.903 nan 8.290 nan 0.000 0.511 20 Q N 1.496 121.260 119.800 -0.061 0.000 2.304 20 Q HA 0.422 4.761 4.340 -0.000 0.000 0.260 20 Q C -0.237 175.668 176.000 -0.159 0.000 0.965 20 Q CA 0.262 56.012 55.803 -0.088 0.000 0.898 20 Q CB 0.650 29.344 28.738 -0.073 0.000 1.196 20 Q HN 0.250 nan 8.270 nan 0.000 0.402 21 T N 3.155 117.613 114.554 -0.160 0.000 2.743 21 T HA 0.112 4.461 4.350 -0.000 0.000 0.290 21 T C -0.144 174.391 174.700 -0.275 0.000 0.908 21 T CA -0.377 61.586 62.100 -0.228 0.000 1.092 21 T CB -0.292 68.481 68.868 -0.157 0.000 0.882 21 T HN 0.555 nan 8.240 nan 0.000 0.531 22 C N 4.788 123.798 119.300 -0.483 0.000 2.464 22 C HA 0.372 4.832 4.460 -0.000 0.000 0.370 22 C C 0.826 175.677 174.990 -0.231 0.000 1.267 22 C CA -1.169 57.607 59.018 -0.403 0.000 1.781 22 C CB -1.008 26.354 27.740 -0.629 0.000 2.431 22 C HN 0.623 nan 8.230 nan 0.000 0.556 23 V N 5.899 125.759 119.914 -0.091 0.000 2.364 23 V HA 0.565 4.685 4.120 -0.000 0.000 0.272 23 V C 0.285 176.425 176.094 0.077 0.000 1.036 23 V CA -0.018 62.275 62.300 -0.012 0.000 0.880 23 V CB 0.712 32.518 31.823 -0.028 0.000 0.991 23 V HN 0.809 nan 8.190 nan 0.000 0.460 24 V N 1.690 121.723 119.914 0.198 0.000 3.130 24 V HA 0.689 4.809 4.120 -0.000 0.000 0.310 24 V C -1.011 175.254 176.094 0.284 0.000 1.158 24 V CA -0.766 61.696 62.300 0.269 0.000 1.029 24 V CB 2.580 34.630 31.823 0.379 0.000 1.057 24 V HN 0.752 nan 8.190 nan 0.000 0.436 25 H N 1.719 120.975 119.070 0.309 0.000 2.529 25 H HA 0.698 5.254 4.556 -0.000 0.000 0.348 25 H C -1.452 174.074 175.328 0.330 0.000 1.079 25 H CA -0.045 56.163 56.048 0.267 0.000 1.198 25 H CB 1.808 31.643 29.762 0.123 0.000 1.521 25 H HN 0.912 nan 8.280 nan 0.000 0.514 26 Y N -0.131 120.392 120.300 0.372 0.000 2.634 26 Y HA 0.661 5.210 4.550 -0.000 0.000 0.340 26 Y C -1.032 175.010 175.900 0.237 0.000 1.058 26 Y CA -1.077 57.218 58.100 0.325 0.000 1.081 26 Y CB 1.418 40.194 38.460 0.526 0.000 1.295 26 Y HN 0.320 nan 8.280 nan 0.000 0.487 27 T N 1.855 116.567 114.554 0.264 0.000 3.187 27 T HA 0.499 4.849 4.350 -0.000 0.000 0.328 27 T C -0.259 174.402 174.700 -0.065 0.000 0.951 27 T CA -0.501 61.596 62.100 -0.005 0.000 1.049 27 T CB 0.610 69.438 68.868 -0.066 0.000 1.015 27 T HN 1.153 nan 8.240 nan 0.000 0.461 28 G N 2.917 111.539 108.800 -0.297 0.000 2.415 28 G HA2 0.694 4.654 3.960 -0.000 0.000 0.269 28 G HA3 0.694 4.654 3.960 -0.000 0.000 0.269 28 G C -0.612 173.365 174.900 -1.538 0.000 1.209 28 G CA -0.378 44.014 45.100 -1.180 0.000 0.835 28 G HN 0.572 nan 8.290 nan 0.000 0.534 29 M N 0.519 119.462 119.600 -1.095 0.000 2.593 29 M HA 0.412 4.892 4.480 -0.000 0.000 0.290 29 M C -0.321 175.967 176.300 -0.020 0.000 1.244 29 M CA -0.599 54.392 55.300 -0.516 0.000 0.857 29 M CB 2.460 34.903 32.600 -0.261 0.000 1.738 29 M HN 0.258 nan 8.290 nan 0.000 0.461 30 L N 0.551 121.870 121.223 0.160 0.000 2.479 30 L HA 0.257 4.597 4.340 -0.000 0.000 0.249 30 L C 1.456 178.374 176.870 0.080 0.000 1.178 30 L CA -0.088 54.864 54.840 0.186 0.000 0.811 30 L CB 0.359 42.513 42.059 0.159 0.000 1.187 30 L HN 0.822 nan 8.230 nan 0.000 0.480 31 E N 0.432 120.674 120.200 0.072 0.000 2.160 31 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 31 E C 0.948 177.567 176.600 0.032 0.000 0.991 31 E CA 1.707 58.135 56.400 0.047 0.000 0.810 31 E CB 0.131 29.858 29.700 0.046 0.000 0.742 31 E HN 0.791 nan 8.360 nan 0.000 0.466 32 D N -1.559 118.862 120.400 0.035 0.000 2.352 32 D HA 0.042 4.682 4.640 -0.000 0.000 0.232 32 D C 1.271 177.577 176.300 0.011 0.000 1.055 32 D CA 0.760 54.774 54.000 0.023 0.000 0.891 32 D CB 0.075 40.890 40.800 0.026 0.000 0.897 32 D HN 0.302 nan 8.370 nan 0.000 0.529 33 G N 0.231 109.033 108.800 0.004 0.000 2.205 33 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.261 33 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.261 33 G C 0.366 175.247 174.900 -0.031 0.000 0.980 33 G CA 0.157 45.244 45.100 -0.021 0.000 0.632 33 G HN 0.529 nan 8.290 nan 0.000 0.533 34 K N 1.586 121.984 120.400 -0.003 0.000 2.382 34 K HA 0.164 4.484 4.320 -0.000 0.000 0.286 34 K C 0.905 177.496 176.600 -0.015 0.000 1.062 34 K CA -0.122 56.166 56.287 0.001 0.000 1.000 34 K CB 0.220 32.739 32.500 0.031 0.000 0.954 34 K HN 0.450 nan 8.250 nan 0.000 0.470 35 K N 4.264 124.620 120.400 -0.073 0.000 2.485 35 K HA -0.095 4.225 4.320 -0.000 0.000 0.277 35 K C 0.340 176.904 176.600 -0.060 0.000 0.990 35 K CA 0.275 56.460 56.287 -0.170 0.000 0.994 35 K CB 0.245 32.656 32.500 -0.148 0.000 0.906 35 K HN 0.578 nan 8.250 nan 0.000 0.488 36 F N 0.189 120.112 119.950 -0.046 0.000 2.831 36 F HA 0.440 4.967 4.527 -0.000 0.000 0.334 36 F C -0.611 175.182 175.800 -0.012 0.000 1.071 36 F CA -0.699 57.282 58.000 -0.032 0.000 1.172 36 F CB 0.391 39.366 39.000 -0.042 0.000 1.054 36 F HN 0.574 nan 8.300 nan 0.000 0.572 37 D N -0.452 119.909 120.400 -0.065 0.000 2.798 37 D HA 0.460 5.100 4.640 -0.000 0.000 0.265 37 D C -1.639 174.585 176.300 -0.127 0.000 1.223 37 D CA -0.050 53.979 54.000 0.048 0.000 0.743 37 D CB 1.675 42.675 40.800 0.335 0.000 1.276 37 D HN 0.137 nan 8.370 nan 0.000 0.421 38 S N -0.280 115.314 115.700 -0.176 0.000 2.556 38 S HA 0.432 4.902 4.470 -0.000 0.000 0.280 38 S C 0.393 174.723 174.600 -0.450 0.000 1.141 38 S CA 0.186 58.139 58.200 -0.412 0.000 0.883 38 S CB 0.969 64.033 63.200 -0.227 0.000 1.103 38 S HN 0.677 nan 8.310 nan 0.000 0.453 39 S N 3.422 118.691 115.700 -0.717 0.000 2.481 39 S HA 0.000 4.470 4.470 -0.000 0.000 0.231 39 S C 1.465 176.101 174.600 0.060 0.000 0.996 39 S CA 0.231 58.285 58.200 -0.243 0.000 0.942 39 S CB -0.358 62.774 63.200 -0.112 0.000 0.768 39 S HN 0.745 nan 8.310 nan 0.000 0.520 40 R N 1.319 121.838 120.500 0.033 0.000 2.189 40 R HA 0.035 4.375 4.340 -0.000 0.000 0.218 40 R C 1.172 177.470 176.300 -0.003 0.000 1.074 40 R CA 1.139 57.247 56.100 0.014 0.000 0.991 40 R CB -0.394 29.837 30.300 -0.115 0.000 0.883 40 R HN 0.386 nan 8.270 nan 0.000 0.457 41 D N 0.878 121.262 120.400 -0.027 0.000 2.178 41 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 41 D C 1.490 177.799 176.300 0.016 0.000 0.980 41 D CA 1.238 55.229 54.000 -0.014 0.000 0.842 41 D CB 0.055 40.842 40.800 -0.021 0.000 0.948 41 D HN 0.266 nan 8.370 nan 0.000 0.472 42 R N -0.336 120.186 120.500 0.037 0.000 2.362 42 R HA 0.215 4.555 4.340 -0.000 0.000 0.227 42 R C 0.078 176.424 176.300 0.075 0.000 0.905 42 R CA -0.065 56.068 56.100 0.055 0.000 1.067 42 R CB 0.036 30.376 30.300 0.067 0.000 1.078 42 R HN 0.059 nan 8.270 nan 0.000 0.516 43 N N 0.767 119.530 118.700 0.104 0.000 2.714 43 N HA -0.170 4.570 4.740 -0.000 0.000 0.250 43 N C -1.016 174.590 175.510 0.159 0.000 1.117 43 N CA 0.819 53.954 53.050 0.141 0.000 0.719 43 N CB -0.300 38.233 38.487 0.078 0.000 1.081 43 N HN 0.042 nan 8.380 nan 0.000 0.557 44 K N 0.327 120.812 120.400 0.140 0.000 2.413 44 K HA 0.399 4.718 4.320 -0.000 0.000 0.257 44 K C -2.737 173.842 176.600 -0.035 0.000 0.946 44 K CA -1.706 54.622 56.287 0.069 0.000 0.823 44 K CB 1.959 34.508 32.500 0.081 0.000 1.109 44 K HN -0.140 nan 8.250 nan 0.000 0.427 45 P HA 0.126 nan 4.420 nan 0.000 0.281 45 P C -0.602 176.722 177.300 0.039 0.000 1.252 45 P CA -0.400 62.499 63.100 -0.335 0.000 0.778 45 P CB 0.233 31.769 31.700 -0.272 0.000 0.895 46 F N 4.551 124.559 119.950 0.097 0.000 2.506 46 F HA 0.192 4.719 4.527 -0.000 0.000 0.371 46 F C 0.314 176.255 175.800 0.234 0.000 1.078 46 F CA 0.108 58.248 58.000 0.235 0.000 1.195 46 F CB 0.295 39.549 39.000 0.423 0.000 1.099 46 F HN 0.112 nan 8.300 nan 0.000 0.548 47 K N 8.097 128.226 120.400 -0.452 0.000 2.307 47 K HA 0.446 4.766 4.320 -0.000 0.000 0.263 47 K C -1.135 175.141 176.600 -0.541 0.000 0.973 47 K CA -0.599 55.480 56.287 -0.346 0.000 0.846 47 K CB 1.487 33.862 32.500 -0.209 0.000 1.100 47 K HN 0.581 nan 8.250 nan 0.000 0.438 48 F N 0.348 120.030 119.950 -0.446 0.000 2.675 48 F HA 0.692 5.219 4.527 -0.000 0.000 0.324 48 F C -1.356 174.388 175.800 -0.093 0.000 1.106 48 F CA -1.702 56.122 58.000 -0.293 0.000 0.970 48 F CB 1.165 40.084 39.000 -0.135 0.000 1.385 48 F HN 0.313 nan 8.300 nan 0.000 0.489 49 M N 2.318 121.830 119.600 -0.147 0.000 2.165 49 M HA 0.500 4.980 4.480 -0.000 0.000 0.283 49 M C -1.554 174.716 176.300 -0.050 0.000 0.978 49 M CA -0.575 54.572 55.300 -0.255 0.000 0.948 49 M CB 1.598 34.115 32.600 -0.139 0.000 1.599 49 M HN 0.738 nan 8.290 nan 0.000 0.450 50 L N 3.541 124.691 121.223 -0.122 0.000 2.613 50 L HA 0.041 4.381 4.340 -0.000 0.000 0.304 50 L C 1.398 178.316 176.870 0.080 0.000 1.266 50 L CA 2.403 57.288 54.840 0.074 0.000 0.868 50 L CB 0.148 42.222 42.059 0.025 0.000 1.111 50 L HN 1.198 nan 8.230 nan 0.000 0.515 51 G N 2.261 111.129 108.800 0.113 0.000 2.900 51 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.223 51 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.223 51 G C 0.898 175.844 174.900 0.076 0.000 1.293 51 G CA 0.271 45.418 45.100 0.078 0.000 0.792 51 G HN 0.635 nan 8.290 nan 0.000 0.527 52 K N 2.227 122.672 120.400 0.076 0.000 2.687 52 K HA 0.049 4.369 4.320 -0.000 0.000 0.197 52 K C 0.904 177.548 176.600 0.073 0.000 1.018 52 K CA 1.133 57.459 56.287 0.065 0.000 1.035 52 K CB -0.443 32.089 32.500 0.054 0.000 0.834 52 K HN 0.932 nan 8.250 nan 0.000 0.496 53 Q N -0.378 119.473 119.800 0.084 0.000 2.443 53 Q HA -0.219 4.121 4.340 -0.000 0.000 0.337 53 Q C -0.340 175.694 176.000 0.056 0.000 1.401 53 Q CA 0.893 56.734 55.803 0.064 0.000 0.943 53 Q CB -2.012 26.751 28.738 0.041 0.000 1.177 53 Q HN 0.432 nan 8.270 nan 0.000 0.394 54 E N -0.378 119.876 120.200 0.090 0.000 2.498 54 E HA 0.207 4.557 4.350 -0.000 0.000 0.203 54 E C 0.405 177.001 176.600 -0.007 0.000 1.013 54 E CA 0.605 57.052 56.400 0.078 0.000 0.927 54 E CB 0.945 30.737 29.700 0.153 0.000 1.012 54 E HN 0.480 nan 8.360 nan 0.000 0.482 55 V N -1.777 118.073 119.914 -0.106 0.000 3.206 55 V HA 0.455 4.575 4.120 -0.000 0.000 0.305 55 V C 0.002 175.936 176.094 -0.267 0.000 1.257 55 V CA -1.567 60.529 62.300 -0.340 0.000 1.057 55 V CB 1.323 32.737 31.823 -0.682 0.000 1.075 55 V HN 0.097 nan 8.190 nan 0.000 0.443 56 I N -0.838 119.499 120.570 -0.388 0.000 2.892 56 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 56 I C 1.747 177.799 176.117 -0.109 0.000 1.205 56 I CA -0.346 60.784 61.300 -0.283 0.000 1.409 56 I CB 0.183 37.905 38.000 -0.463 0.000 1.367 56 I HN 0.652 nan 8.210 nan 0.000 0.597 57 R N 3.621 124.117 120.500 -0.007 0.000 2.112 57 R HA -0.171 4.169 4.340 -0.000 0.000 0.242 57 R C 2.165 178.511 176.300 0.077 0.000 1.137 57 R CA 2.145 58.324 56.100 0.131 0.000 0.944 57 R CB -1.288 29.223 30.300 0.352 0.000 0.857 57 R HN 1.050 nan 8.270 nan 0.000 0.435 58 G N -0.641 108.183 108.800 0.039 0.000 2.503 58 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.221 58 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.221 58 G C 1.167 176.031 174.900 -0.059 0.000 1.131 58 G CA 0.891 45.926 45.100 -0.108 0.000 0.756 58 G HN 0.376 nan 8.290 nan 0.000 0.572 59 W N 0.914 122.037 121.300 -0.295 0.000 2.409 59 W HA 0.122 4.782 4.660 -0.000 0.000 0.299 59 W C 2.706 179.128 176.519 -0.162 0.000 1.203 59 W CA 1.017 58.163 57.345 -0.333 0.000 1.298 59 W CB -0.061 29.061 29.460 -0.564 0.000 1.127 59 W HN 0.145 nan 8.180 nan 0.000 0.528 60 E N 0.017 120.292 120.200 0.124 0.000 2.038 60 E HA -0.244 4.105 4.350 -0.000 0.000 0.195 60 E C 1.903 178.551 176.600 0.080 0.000 1.000 60 E CA 1.524 58.012 56.400 0.148 0.000 0.803 60 E CB -0.685 29.089 29.700 0.123 0.000 0.750 60 E HN 0.430 nan 8.360 nan 0.000 0.448 61 E N -0.045 120.157 120.200 0.004 0.000 2.106 61 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 61 E C 2.023 178.582 176.600 -0.068 0.000 0.984 61 E CA 1.007 57.378 56.400 -0.048 0.000 0.806 61 E CB -0.072 29.536 29.700 -0.153 0.000 0.750 61 E HN 0.246 nan 8.360 nan 0.000 0.458 62 G N 0.458 109.192 108.800 -0.110 0.000 2.424 62 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.214 62 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.214 62 G C 1.625 176.465 174.900 -0.100 0.000 1.202 62 G CA 0.611 45.631 45.100 -0.134 0.000 0.793 62 G HN 0.191 nan 8.290 nan 0.000 0.534 63 V N 1.773 121.625 119.914 -0.104 0.000 2.867 63 V HA -0.085 4.035 4.120 -0.000 0.000 0.260 63 V C 3.173 179.305 176.094 0.064 0.000 1.099 63 V CA 1.651 63.935 62.300 -0.027 0.000 1.122 63 V CB -0.559 31.341 31.823 0.129 0.000 0.708 63 V HN 0.477 nan 8.190 nan 0.000 0.490 64 A N -0.462 122.407 122.820 0.082 0.000 1.930 64 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 64 A C 2.028 179.712 177.584 0.166 0.000 1.175 64 A CA 1.148 53.249 52.037 0.107 0.000 0.627 64 A CB -0.345 18.701 19.000 0.076 0.000 0.815 64 A HN 0.606 nan 8.150 nan 0.000 0.443 65 Q N -0.814 119.060 119.800 0.123 0.000 2.431 65 Q HA 0.195 4.535 4.340 -0.000 0.000 0.210 65 Q C -0.286 175.872 176.000 0.264 0.000 0.958 65 Q CA 0.098 56.014 55.803 0.187 0.000 0.957 65 Q CB -0.162 28.618 28.738 0.071 0.000 1.007 65 Q HN 0.620 nan 8.270 nan 0.000 0.511 66 M N 0.513 120.208 119.600 0.158 0.000 2.436 66 M HA 0.256 4.736 4.480 -0.000 0.000 0.331 66 M C -0.395 175.696 176.300 -0.350 0.000 1.135 66 M CA -0.598 54.669 55.300 -0.055 0.000 0.987 66 M CB 2.176 34.731 32.600 -0.076 0.000 1.687 66 M HN -0.063 nan 8.290 nan 0.000 0.445 67 S N 1.194 116.541 115.700 -0.589 0.000 2.578 67 S HA 0.558 5.028 4.470 -0.000 0.000 0.283 67 S C -0.185 174.209 174.600 -0.343 0.000 1.195 67 S CA -1.076 56.671 58.200 -0.756 0.000 1.050 67 S CB 1.158 63.816 63.200 -0.903 0.000 1.012 67 S HN 0.483 nan 8.310 nan 0.000 0.511 68 V N 2.767 122.524 119.914 -0.261 0.000 2.539 68 V HA 0.350 4.470 4.120 -0.000 0.000 0.300 68 V C 1.655 177.681 176.094 -0.114 0.000 1.019 68 V CA 1.593 63.807 62.300 -0.144 0.000 1.160 68 V CB -0.600 31.160 31.823 -0.105 0.000 0.901 68 V HN 1.498 nan 8.190 nan 0.000 0.481 69 G N 3.189 111.943 108.800 -0.076 0.000 2.194 69 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.236 69 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.236 69 G C 0.260 175.126 174.900 -0.056 0.000 0.987 69 G CA 0.309 45.377 45.100 -0.053 0.000 0.635 69 G HN 0.776 nan 8.290 nan 0.000 0.520 70 Q N 0.428 120.178 119.800 -0.084 0.000 2.314 70 Q HA 0.533 4.873 4.340 -0.000 0.000 0.258 70 Q C 0.268 176.238 176.000 -0.049 0.000 0.954 70 Q CA -0.549 55.207 55.803 -0.077 0.000 0.890 70 Q CB 0.448 29.116 28.738 -0.116 0.000 1.210 70 Q HN 0.442 nan 8.270 nan 0.000 0.410 71 R N 2.316 122.796 120.500 -0.034 0.000 2.393 71 R HA 0.700 5.040 4.340 -0.000 0.000 0.315 71 R C -1.869 174.417 176.300 -0.023 0.000 0.952 71 R CA -0.170 55.919 56.100 -0.019 0.000 0.842 71 R CB 1.295 31.590 30.300 -0.008 0.000 1.163 71 R HN 0.653 nan 8.270 nan 0.000 0.450 72 A N 3.713 126.516 122.820 -0.028 0.000 2.566 72 A HA 0.433 4.752 4.320 -0.000 0.000 0.292 72 A C -1.524 176.049 177.584 -0.020 0.000 1.112 72 A CA -0.904 51.117 52.037 -0.027 0.000 0.707 72 A CB 1.706 20.682 19.000 -0.039 0.000 1.302 72 A HN 0.681 nan 8.150 nan 0.000 0.409 73 K N 1.420 121.814 120.400 -0.010 0.000 2.292 73 K HA 0.526 4.846 4.320 -0.000 0.000 0.270 73 K C -1.577 175.026 176.600 0.005 0.000 1.062 73 K CA -0.458 55.834 56.287 0.008 0.000 0.916 73 K CB 0.126 32.631 32.500 0.008 0.000 1.166 73 K HN 0.456 nan 8.250 nan 0.000 0.458 74 L N 3.961 125.195 121.223 0.017 0.000 2.265 74 L HA 0.243 4.583 4.340 -0.000 0.000 0.288 74 L C -0.034 176.889 176.870 0.087 0.000 1.058 74 L CA 0.120 54.962 54.840 0.005 0.000 0.809 74 L CB 1.551 43.561 42.059 -0.080 0.000 1.179 74 L HN 0.550 nan 8.230 nan 0.000 0.429 75 T N 4.853 119.438 114.554 0.051 0.000 3.145 75 T HA 0.524 4.874 4.350 -0.000 0.000 0.362 75 T C 0.362 175.105 174.700 0.071 0.000 1.340 75 T CA -0.287 61.857 62.100 0.073 0.000 1.069 75 T CB -0.325 68.568 68.868 0.042 0.000 1.129 75 T HN 0.236 nan 8.240 nan 0.000 0.585 76 I N 2.748 123.400 120.570 0.135 0.000 2.519 76 I HA 0.272 4.442 4.170 -0.000 0.000 0.287 76 I C 1.019 177.215 176.117 0.132 0.000 1.047 76 I CA -0.526 60.849 61.300 0.124 0.000 1.381 76 I CB 0.977 39.097 38.000 0.200 0.000 1.417 76 I HN 0.496 nan 8.210 nan 0.000 0.540 77 S N 4.787 120.573 115.700 0.143 0.000 2.616 77 S HA 0.392 4.862 4.470 -0.000 0.000 0.277 77 S C -2.024 172.637 174.600 0.102 0.000 1.234 77 S CA -1.354 56.916 58.200 0.116 0.000 1.028 77 S CB 1.510 64.796 63.200 0.143 0.000 0.988 77 S HN 0.354 nan 8.310 nan 0.000 0.522 78 P HA -0.247 nan 4.420 nan 0.000 0.217 78 P C 1.240 178.543 177.300 0.003 0.000 1.162 78 P CA 1.815 64.919 63.100 0.006 0.000 0.901 78 P CB -0.166 31.488 31.700 -0.077 0.000 0.793 79 D N -2.100 118.286 120.400 -0.023 0.000 2.265 79 D HA -0.215 4.425 4.640 -0.000 0.000 0.208 79 D C 1.203 177.421 176.300 -0.135 0.000 0.977 79 D CA 1.318 55.264 54.000 -0.090 0.000 0.871 79 D CB -0.890 39.823 40.800 -0.145 0.000 0.925 79 D HN 0.263 nan 8.370 nan 0.000 0.485 80 Y N 0.464 120.735 120.300 -0.049 0.000 2.458 80 Y HA 0.435 4.985 4.550 -0.000 0.000 0.256 80 Y C 1.743 177.569 175.900 -0.123 0.000 1.159 80 Y CA -0.067 57.996 58.100 -0.061 0.000 1.261 80 Y CB 0.710 39.153 38.460 -0.028 0.000 1.119 80 Y HN 0.166 nan 8.280 nan 0.000 0.524 81 A N -1.541 121.264 122.820 -0.025 0.000 2.522 81 A HA 0.283 4.603 4.320 -0.000 0.000 0.204 81 A C 0.089 177.372 177.584 -0.503 0.000 1.826 81 A CA -0.021 51.842 52.037 -0.289 0.000 1.652 81 A CB -0.321 18.624 19.000 -0.092 0.000 1.452 81 A HN 0.102 nan 8.150 nan 0.000 0.477 82 Y N 0.952 121.276 120.300 0.041 0.000 2.467 82 Y HA 0.414 4.964 4.550 -0.000 0.000 0.250 82 Y C 1.765 177.684 175.900 0.033 0.000 1.155 82 Y CA 0.064 58.185 58.100 0.035 0.000 1.249 82 Y CB -0.194 38.286 38.460 0.035 0.000 1.146 82 Y HN 0.918 nan 8.280 nan 0.000 0.524 83 G N 1.469 110.328 108.800 0.097 0.000 2.594 83 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.297 83 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.297 83 G C 1.344 176.311 174.900 0.112 0.000 1.273 83 G CA 0.655 45.800 45.100 0.076 0.000 0.974 83 G HN 0.563 nan 8.290 nan 0.000 0.552 84 A N -2.241 120.640 122.820 0.102 0.000 2.081 84 A HA 0.375 4.695 4.320 -0.000 0.000 0.214 84 A C 2.435 180.065 177.584 0.077 0.000 1.158 84 A CA 2.320 54.420 52.037 0.106 0.000 0.724 84 A CB -0.341 18.709 19.000 0.083 0.000 0.826 84 A HN 1.056 nan 8.150 nan 0.000 0.463 85 T N -0.214 114.383 114.554 0.073 0.000 2.951 85 T HA 0.330 4.680 4.350 -0.000 0.000 0.268 85 T C 1.423 176.150 174.700 0.045 0.000 1.073 85 T CA 1.203 63.332 62.100 0.049 0.000 1.134 85 T CB -0.502 68.395 68.868 0.048 0.000 0.884 85 T HN 1.323 nan 8.240 nan 0.000 0.479 86 G N 0.814 109.674 108.800 0.100 0.000 2.569 86 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.259 86 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.259 86 G C -0.440 174.469 174.900 0.015 0.000 1.263 86 G CA 0.051 45.196 45.100 0.074 0.000 0.928 86 G HN 0.695 nan 8.290 nan 0.000 0.572 87 H N 0.606 119.524 119.070 -0.253 0.000 3.018 87 H HA 0.554 5.110 4.556 -0.000 0.000 0.334 87 H C -2.475 172.710 175.328 -0.239 0.000 0.983 87 H CA -1.106 54.734 56.048 -0.347 0.000 1.363 87 H CB 1.891 31.198 29.762 -0.759 0.000 1.668 87 H HN 0.423 nan 8.280 nan 0.000 0.513 88 P HA -0.018 nan 4.420 nan 0.000 0.255 88 P C 0.879 178.094 177.300 -0.142 0.000 1.151 88 P CA 2.214 65.181 63.100 -0.221 0.000 0.767 88 P CB 0.305 31.855 31.700 -0.249 0.000 0.736 89 G N 2.718 111.462 108.800 -0.094 0.000 2.336 89 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.233 89 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.233 89 G C 0.563 175.426 174.900 -0.061 0.000 1.053 89 G CA 0.486 45.549 45.100 -0.061 0.000 0.625 89 G HN 0.466 nan 8.290 nan 0.000 0.511 90 I N -0.216 120.296 120.570 -0.097 0.000 3.739 90 I HA 0.460 4.630 4.170 -0.000 0.000 0.272 90 I C 0.636 176.600 176.117 -0.255 0.000 1.167 90 I CA -0.268 60.940 61.300 -0.153 0.000 1.386 90 I CB -0.248 37.638 38.000 -0.191 0.000 1.490 90 I HN 0.018 nan 8.210 nan 0.000 0.452 91 I N 4.683 125.068 120.570 -0.308 0.000 2.304 91 I HA 0.322 4.492 4.170 -0.000 0.000 0.291 91 I C -2.325 173.708 176.117 -0.139 0.000 1.018 91 I CA -2.615 58.498 61.300 -0.311 0.000 1.260 91 I CB 0.017 37.759 38.000 -0.430 0.000 1.390 91 I HN 0.043 nan 8.210 nan 0.000 0.475 92 P HA 0.279 nan 4.420 nan 0.000 0.274 92 P C -2.700 174.614 177.300 0.023 0.000 1.231 92 P CA -1.514 61.574 63.100 -0.021 0.000 0.790 92 P CB -0.036 31.662 31.700 -0.002 0.000 0.951 93 P HA -0.025 nan 4.420 nan 0.000 0.268 93 P C -0.038 177.365 177.300 0.171 0.000 1.208 93 P CA 0.702 63.856 63.100 0.090 0.000 0.777 93 P CB -0.232 31.507 31.700 0.065 0.000 0.875 94 H N -0.143 118.954 119.070 0.044 0.000 2.692 94 H HA -0.177 4.379 4.556 -0.000 0.000 0.316 94 H C -0.972 174.388 175.328 0.053 0.000 1.176 94 H CA 0.374 56.449 56.048 0.045 0.000 1.142 94 H CB -1.442 28.338 29.762 0.030 0.000 1.475 94 H HN 0.450 nan 8.280 nan 0.000 0.423 95 A N 1.377 124.222 122.820 0.043 0.000 2.317 95 A HA 0.632 4.952 4.320 -0.000 0.000 0.327 95 A C 0.313 177.917 177.584 0.033 0.000 1.178 95 A CA 0.015 52.073 52.037 0.035 0.000 0.817 95 A CB 0.999 20.034 19.000 0.060 0.000 1.189 95 A HN 0.446 nan 8.150 nan 0.000 0.489 96 T N 3.173 117.745 114.554 0.030 0.000 2.771 96 T HA 0.540 4.890 4.350 -0.000 0.000 0.291 96 T C -0.290 174.474 174.700 0.107 0.000 0.954 96 T CA 0.057 62.192 62.100 0.057 0.000 1.045 96 T CB 0.121 69.009 68.868 0.033 0.000 0.917 96 T HN 0.431 nan 8.240 nan 0.000 0.484 97 L N 3.402 124.722 121.223 0.162 0.000 2.341 97 L HA 0.701 5.041 4.340 -0.000 0.000 0.278 97 L C -0.025 176.931 176.870 0.143 0.000 1.005 97 L CA -1.377 53.573 54.840 0.183 0.000 0.818 97 L CB 1.766 44.013 42.059 0.314 0.000 1.259 97 L HN 0.404 nan 8.230 nan 0.000 0.418 98 V N 1.602 121.522 119.914 0.009 0.000 2.394 98 V HA 0.551 4.671 4.120 -0.000 0.000 0.282 98 V C -1.045 174.975 176.094 -0.123 0.000 1.031 98 V CA -0.057 62.252 62.300 0.015 0.000 0.881 98 V CB 1.136 32.962 31.823 0.004 0.000 0.982 98 V HN 0.505 nan 8.190 nan 0.000 0.451 99 F N 4.544 124.526 119.950 0.053 0.000 2.467 99 F HA 0.475 5.002 4.527 -0.000 0.000 0.336 99 F C 0.237 176.036 175.800 -0.002 0.000 1.123 99 F CA -0.514 57.523 58.000 0.060 0.000 0.964 99 F CB 1.745 40.810 39.000 0.107 0.000 1.136 99 F HN 0.599 nan 8.300 nan 0.000 0.447 100 D N 4.348 124.856 120.400 0.181 0.000 2.396 100 D HA 0.301 4.941 4.640 -0.000 0.000 0.225 100 D C -1.044 175.345 176.300 0.148 0.000 1.121 100 D CA 0.057 54.117 54.000 0.100 0.000 0.853 100 D CB 1.078 41.905 40.800 0.045 0.000 1.043 100 D HN 0.181 nan 8.370 nan 0.000 0.500 101 V N 4.046 123.996 119.914 0.060 0.000 2.513 101 V HA 0.311 4.431 4.120 -0.000 0.000 0.299 101 V C 0.303 176.407 176.094 0.018 0.000 1.035 101 V CA -0.746 61.563 62.300 0.015 0.000 0.889 101 V CB 1.900 33.557 31.823 -0.277 0.000 0.988 101 V HN 0.465 nan 8.190 nan 0.000 0.440 102 E N 3.828 124.078 120.200 0.083 0.000 2.207 102 E HA 0.248 4.598 4.350 -0.000 0.000 0.250 102 E C -1.206 175.439 176.600 0.075 0.000 0.890 102 E CA -0.944 55.497 56.400 0.068 0.000 0.749 102 E CB 1.695 31.455 29.700 0.100 0.000 1.193 102 E HN 0.569 nan 8.360 nan 0.000 0.423 103 L N 6.270 127.503 121.223 0.017 0.000 2.565 103 L HA 0.041 4.381 4.340 -0.000 0.000 0.275 103 L C 0.497 177.376 176.870 0.015 0.000 1.137 103 L CA 0.682 55.527 54.840 0.009 0.000 0.915 103 L CB -0.081 41.951 42.059 -0.045 0.000 1.232 103 L HN 0.656 nan 8.230 nan 0.000 0.473 104 L N 3.693 124.943 121.223 0.045 0.000 2.121 104 L HA 0.206 4.545 4.340 -0.000 0.000 0.200 104 L C 1.154 178.029 176.870 0.008 0.000 1.077 104 L CA 0.594 55.459 54.840 0.043 0.000 0.766 104 L CB -0.381 41.727 42.059 0.081 0.000 0.931 104 L HN 0.616 nan 8.230 nan 0.000 0.452 105 K N -0.442 119.955 120.400 -0.004 0.000 2.499 105 K HA 0.504 4.824 4.320 -0.000 0.000 0.277 105 K C -2.087 174.485 176.600 -0.048 0.000 1.025 105 K CA -0.692 55.581 56.287 -0.024 0.000 0.900 105 K CB 2.442 34.933 32.500 -0.016 0.000 1.494 105 K HN -0.191 nan 8.250 nan 0.000 0.442 106 L N 1.825 123.016 121.223 -0.053 0.000 2.408 106 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 106 L C -0.913 175.921 176.870 -0.061 0.000 0.986 106 L CA -0.075 54.722 54.840 -0.070 0.000 0.820 106 L CB 1.792 43.815 42.059 -0.062 0.000 1.303 106 L HN 0.845 nan 8.230 nan 0.000 0.411 107 E N 0.000 120.156 120.200 -0.073 0.000 2.725 107 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 107 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 107 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440