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 3q4h_1_A DATA FIRST_RESID 5 DATA SEQUENCE DAHIPQLIAS EANFGAKAAL XRSTIAQAEQ AAXSSQAFHX GEASAAFQAA DATA SEQUENCE HARFVEVSAK VNALLDIAQL NIGDAASSYV AQDAAAASTY 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.343 176.300 0.072 0.000 2.045 5 D CA 0.000 54.038 54.000 0.064 0.000 0.868 5 D CB 0.000 40.822 40.800 0.036 0.000 0.688 6 A N -0.216 122.645 122.820 0.069 0.000 2.167 6 A HA 0.210 4.530 4.320 0.000 0.000 0.214 6 A C 1.764 179.393 177.584 0.076 0.000 1.151 6 A CA 2.242 54.313 52.037 0.056 0.000 0.735 6 A CB -1.071 17.955 19.000 0.042 0.000 0.802 6 A HN 0.794 nan 8.150 nan 0.000 0.467 7 H N -0.221 118.853 119.070 0.006 0.000 2.456 7 H HA -0.062 4.494 4.556 0.000 0.000 0.296 7 H C 1.607 176.941 175.328 0.010 0.000 1.079 7 H CA 1.651 57.703 56.048 0.007 0.000 1.322 7 H CB -0.003 29.762 29.762 0.006 0.000 1.388 7 H HN 0.351 nan 8.280 nan 0.000 0.538 8 I N 1.052 121.637 120.570 0.024 0.000 2.193 8 I HA -0.094 4.077 4.170 0.000 0.000 0.240 8 I C -0.464 175.616 176.117 -0.063 0.000 1.084 8 I CA 0.727 62.014 61.300 -0.021 0.000 1.365 8 I CB -1.986 36.042 38.000 0.045 0.000 1.064 8 I HN 0.286 nan 8.210 nan 0.000 0.410 9 P HA -0.176 nan 4.420 nan 0.000 0.216 9 P C 1.745 179.012 177.300 -0.054 0.000 1.150 9 P CA 1.502 64.583 63.100 -0.032 0.000 0.843 9 P CB -0.085 31.607 31.700 -0.014 0.000 0.787 10 Q N -1.266 118.482 119.800 -0.086 0.000 2.079 10 Q HA -0.152 4.189 4.340 0.000 0.000 0.200 10 Q C 2.097 178.018 176.000 -0.130 0.000 0.974 10 Q CA 0.991 56.734 55.803 -0.099 0.000 0.840 10 Q CB -0.820 27.854 28.738 -0.107 0.000 0.898 10 Q HN 0.172 nan 8.270 nan 0.000 0.430 11 L N 0.942 122.031 121.223 -0.222 0.000 1.994 11 L HA -0.176 4.164 4.340 0.000 0.000 0.208 11 L C 2.040 178.863 176.870 -0.079 0.000 1.071 11 L CA 1.621 56.348 54.840 -0.188 0.000 0.745 11 L CB -0.493 41.416 42.059 -0.251 0.000 0.892 11 L HN 0.194 nan 8.230 nan 0.000 0.431 12 I N -0.371 120.165 120.570 -0.055 0.000 2.151 12 I HA -0.378 3.793 4.170 0.000 0.000 0.243 12 I C 2.576 178.691 176.117 -0.004 0.000 1.080 12 I CA 1.438 62.730 61.300 -0.014 0.000 1.339 12 I CB -0.682 37.313 38.000 -0.008 0.000 1.039 12 I HN 0.414 nan 8.210 nan 0.000 0.409 13 A N -0.119 122.693 122.820 -0.014 0.000 1.858 13 A HA -0.206 4.114 4.320 0.000 0.000 0.216 13 A C 2.482 180.073 177.584 0.012 0.000 1.190 13 A CA 2.194 54.231 52.037 -0.001 0.000 0.617 13 A CB -0.897 18.099 19.000 -0.008 0.000 0.827 13 A HN 0.371 nan 8.150 nan 0.000 0.443 14 S N -0.293 115.406 115.700 -0.001 0.000 2.374 14 S HA -0.204 4.266 4.470 0.000 0.000 0.227 14 S C 1.872 176.506 174.600 0.055 0.000 1.037 14 S CA 1.773 59.983 58.200 0.018 0.000 1.024 14 S CB -0.313 62.879 63.200 -0.013 0.000 0.861 14 S HN 0.697 nan 8.310 nan 0.000 0.456 15 E N 0.800 121.024 120.200 0.039 0.000 2.076 15 E HA 0.021 4.371 4.350 0.000 0.000 0.190 15 E C 2.413 179.086 176.600 0.122 0.000 0.979 15 E CA 0.768 57.211 56.400 0.071 0.000 0.807 15 E CB -0.223 29.495 29.700 0.030 0.000 0.761 15 E HN 0.489 nan 8.360 nan 0.000 0.454 16 A N 1.955 124.821 122.820 0.076 0.000 1.902 16 A HA -0.230 4.090 4.320 0.000 0.000 0.217 16 A C 1.858 179.485 177.584 0.071 0.000 1.181 16 A CA 1.573 53.651 52.037 0.067 0.000 0.623 16 A CB -0.517 18.506 19.000 0.039 0.000 0.818 16 A HN 0.134 nan 8.150 nan 0.000 0.443 17 N N -0.868 117.874 118.700 0.071 0.000 2.104 17 N HA -0.158 4.583 4.740 0.000 0.000 0.190 17 N C 1.418 176.973 175.510 0.074 0.000 1.024 17 N CA 1.560 54.645 53.050 0.058 0.000 0.853 17 N CB -0.694 37.825 38.487 0.053 0.000 1.008 17 N HN 0.552 nan 8.380 nan 0.000 0.424 18 F N 1.482 121.430 119.950 -0.003 0.000 2.126 18 F HA -0.081 4.446 4.527 0.000 0.000 0.299 18 F C 2.226 178.025 175.800 -0.001 0.000 1.096 18 F CA 1.685 59.684 58.000 -0.002 0.000 1.255 18 F CB -0.605 38.393 39.000 -0.004 0.000 0.997 18 F HN 0.045 nan 8.300 nan 0.000 0.479 19 G N -0.409 108.473 108.800 0.138 0.000 2.422 19 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 19 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 19 G C 1.806 176.672 174.900 -0.057 0.000 1.146 19 G CA 0.779 45.909 45.100 0.050 0.000 0.769 19 G HN 0.611 nan 8.290 nan 0.000 0.547 20 A N 1.008 123.799 122.820 -0.048 0.000 1.877 20 A HA -0.008 4.313 4.320 0.000 0.000 0.216 20 A C 2.305 179.823 177.584 -0.110 0.000 1.186 20 A CA 1.938 53.941 52.037 -0.058 0.000 0.620 20 A CB -0.372 18.609 19.000 -0.031 0.000 0.822 20 A HN 0.369 nan 8.150 nan 0.000 0.443 21 K N -0.224 120.071 120.400 -0.174 0.000 2.147 21 K HA -0.034 4.286 4.320 0.000 0.000 0.205 21 K C 2.275 178.714 176.600 -0.268 0.000 1.049 21 K CA 0.970 57.129 56.287 -0.213 0.000 0.936 21 K CB -0.326 32.021 32.500 -0.255 0.000 0.722 21 K HN 0.451 nan 8.250 nan 0.000 0.446 22 A N 1.778 124.370 122.820 -0.380 0.000 1.883 22 A HA -0.163 4.157 4.320 0.000 0.000 0.217 22 A C 2.426 179.923 177.584 -0.145 0.000 1.186 22 A CA 1.988 53.848 52.037 -0.296 0.000 0.624 22 A CB -0.801 18.034 19.000 -0.274 0.000 0.822 22 A HN 0.332 nan 8.150 nan 0.000 0.444 23 A N -0.566 122.190 122.820 -0.108 0.000 1.933 23 A HA 0.152 4.472 4.320 0.000 0.000 0.218 23 A C 1.398 178.949 177.584 -0.054 0.000 1.175 23 A CA 0.765 52.765 52.037 -0.061 0.000 0.628 23 A CB -0.539 18.436 19.000 -0.041 0.000 0.814 23 A HN 0.476 nan 8.150 nan 0.000 0.444 27 S N 0.603 116.301 115.700 -0.004 0.000 2.368 27 S HA -0.086 4.384 4.470 0.000 0.000 0.224 27 S C 1.585 176.200 174.600 0.025 0.000 1.029 27 S CA 2.096 60.301 58.200 0.009 0.000 0.988 27 S CB -0.072 63.128 63.200 0.001 0.000 0.838 27 S HN 0.330 nan 8.310 nan 0.000 0.462 28 T N 2.555 117.123 114.554 0.022 0.000 2.746 28 T HA 0.010 4.360 4.350 0.000 0.000 0.267 28 T C 1.713 176.461 174.700 0.080 0.000 1.039 28 T CA 1.491 63.616 62.100 0.041 0.000 1.142 28 T CB -0.394 68.491 68.868 0.029 0.000 0.866 28 T HN 0.382 nan 8.240 nan 0.000 0.444 29 I N 1.308 121.928 120.570 0.083 0.000 2.208 29 I HA -0.235 3.936 4.170 0.000 0.000 0.245 29 I C 2.886 179.110 176.117 0.179 0.000 1.097 29 I CA 1.258 62.647 61.300 0.148 0.000 1.363 29 I CB -0.446 37.574 38.000 0.033 0.000 1.051 29 I HN 0.214 nan 8.210 nan 0.000 0.413 30 A N -0.013 122.868 122.820 0.102 0.000 1.898 30 A HA -0.226 4.094 4.320 0.000 0.000 0.216 30 A C 2.243 179.888 177.584 0.102 0.000 1.181 30 A CA 1.353 53.449 52.037 0.098 0.000 0.620 30 A CB -0.547 18.488 19.000 0.057 0.000 0.819 30 A HN 0.464 nan 8.150 nan 0.000 0.442 31 Q N -0.707 119.142 119.800 0.081 0.000 2.167 31 Q HA -0.067 4.274 4.340 0.000 0.000 0.202 31 Q C 2.335 178.380 176.000 0.074 0.000 0.970 31 Q CA 1.147 56.990 55.803 0.067 0.000 0.855 31 Q CB -0.328 28.439 28.738 0.047 0.000 0.911 31 Q HN 0.690 nan 8.270 nan 0.000 0.438 32 A N 1.003 123.881 122.820 0.097 0.000 1.969 32 A HA -0.211 4.110 4.320 0.000 0.000 0.218 32 A C 1.916 179.528 177.584 0.048 0.000 1.169 32 A CA 1.563 53.636 52.037 0.061 0.000 0.635 32 A CB -0.295 18.755 19.000 0.084 0.000 0.810 32 A HN 0.303 nan 8.150 nan 0.000 0.445 33 E N 0.268 120.568 120.200 0.168 0.000 2.072 33 E HA -0.198 4.152 4.350 0.000 0.000 0.191 33 E C 2.085 178.780 176.600 0.158 0.000 0.985 33 E CA 1.746 58.284 56.400 0.231 0.000 0.801 33 E CB -0.358 29.541 29.700 0.332 0.000 0.750 33 E HN 0.695 nan 8.360 nan 0.000 0.452 34 Q N -0.226 119.644 119.800 0.116 0.000 2.096 34 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 34 Q C 2.245 178.284 176.000 0.065 0.000 0.982 34 Q CA 1.542 57.394 55.803 0.082 0.000 0.850 34 Q CB -0.286 28.489 28.738 0.063 0.000 0.901 34 Q HN 0.423 nan 8.270 nan 0.000 0.422 35 A N 1.139 123.995 122.820 0.059 0.000 1.969 35 A HA 0.070 4.390 4.320 0.000 0.000 0.218 35 A C 1.371 179.002 177.584 0.078 0.000 1.169 35 A CA 0.955 53.025 52.037 0.055 0.000 0.635 35 A CB -0.533 18.490 19.000 0.040 0.000 0.810 35 A HN 0.377 nan 8.150 nan 0.000 0.445 39 S N 0.313 116.031 115.700 0.029 0.000 2.730 39 S HA 0.271 4.741 4.470 0.000 0.000 0.244 39 S C 1.357 175.836 174.600 -0.202 0.000 1.022 39 S CA 0.533 58.811 58.200 0.129 0.000 1.014 39 S CB 0.825 64.156 63.200 0.218 0.000 0.963 39 S HN 0.349 nan 8.310 nan 0.000 0.540 40 Q N 2.866 122.407 119.800 -0.431 0.000 2.033 40 Q HA 0.319 4.659 4.340 0.000 0.000 0.196 40 Q C 2.138 177.836 176.000 -0.504 0.000 0.970 40 Q CA 2.152 57.540 55.803 -0.690 0.000 0.828 40 Q CB -1.180 27.308 28.738 -0.417 0.000 0.895 40 Q HN 0.501 nan 8.270 nan 0.000 0.440 41 A N 0.366 122.891 122.820 -0.491 0.000 1.957 41 A HA -0.290 4.030 4.320 0.000 0.000 0.224 41 A C 1.941 179.220 177.584 -0.509 0.000 1.287 41 A CA 2.309 54.036 52.037 -0.516 0.000 0.682 41 A CB -1.533 17.069 19.000 -0.664 0.000 0.833 41 A HN 0.571 nan 8.150 nan 0.000 0.482 42 F N -0.118 119.555 119.950 -0.461 0.000 2.192 42 F HA -0.131 4.396 4.527 0.000 0.000 0.301 42 F C 1.868 177.413 175.800 -0.424 0.000 1.079 42 F CA 1.153 58.866 58.000 -0.478 0.000 1.303 42 F CB -0.677 37.963 39.000 -0.600 0.000 1.024 42 F HN 0.332 nan 8.300 nan 0.000 0.494 46 E N 0.516 120.736 120.200 0.034 0.000 2.046 46 E HA 0.132 4.482 4.350 0.000 0.000 0.190 46 E C 2.537 179.152 176.600 0.025 0.000 0.982 46 E CA 1.675 58.092 56.400 0.028 0.000 0.800 46 E CB -0.202 29.510 29.700 0.021 0.000 0.756 46 E HN 0.447 nan 8.360 nan 0.000 0.449 47 A N 0.588 123.420 122.820 0.021 0.000 1.933 47 A HA -0.162 4.158 4.320 0.000 0.000 0.218 47 A C 2.348 179.918 177.584 -0.024 0.000 1.175 47 A CA 1.780 53.805 52.037 -0.020 0.000 0.628 47 A CB -0.828 18.159 19.000 -0.022 0.000 0.814 47 A HN 0.353 nan 8.150 nan 0.000 0.444 48 S N -0.352 115.380 115.700 0.053 0.000 2.355 48 S HA -0.020 4.450 4.470 0.000 0.000 0.222 48 S C 2.230 176.911 174.600 0.135 0.000 1.031 48 S CA 1.567 59.831 58.200 0.107 0.000 0.993 48 S CB -0.529 62.732 63.200 0.102 0.000 0.859 48 S HN 0.829 nan 8.310 nan 0.000 0.453 49 A N 1.647 124.521 122.820 0.090 0.000 1.908 49 A HA 0.098 4.418 4.320 0.000 0.000 0.218 49 A C 2.502 180.137 177.584 0.085 0.000 1.181 49 A CA 2.088 54.175 52.037 0.084 0.000 0.627 49 A CB -1.527 17.506 19.000 0.055 0.000 0.818 49 A HN 0.826 nan 8.150 nan 0.000 0.445 50 A N -1.322 121.538 122.820 0.066 0.000 1.908 50 A HA -0.117 4.203 4.320 0.000 0.000 0.218 50 A C 2.075 179.699 177.584 0.066 0.000 1.181 50 A CA 1.760 53.826 52.037 0.047 0.000 0.627 50 A CB -0.735 18.277 19.000 0.020 0.000 0.818 50 A HN 0.656 nan 8.150 nan 0.000 0.445 51 F N 0.458 120.382 119.950 -0.043 0.000 2.075 51 F HA -0.196 4.331 4.527 0.000 0.000 0.297 51 F C 2.647 178.479 175.800 0.054 0.000 1.113 51 F CA 2.282 60.269 58.000 -0.022 0.000 1.218 51 F CB -0.419 38.553 39.000 -0.047 0.000 0.984 51 F HN 0.300 nan 8.300 nan 0.000 0.472 52 Q N -0.064 119.927 119.800 0.320 0.000 2.135 52 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 52 Q C 2.412 178.499 176.000 0.145 0.000 0.981 52 Q CA 1.521 57.474 55.803 0.250 0.000 0.856 52 Q CB -0.532 28.326 28.738 0.201 0.000 0.902 52 Q HN 0.552 nan 8.270 nan 0.000 0.425 53 A N 1.091 123.963 122.820 0.087 0.000 1.902 53 A HA -0.106 4.215 4.320 0.000 0.000 0.217 53 A C 2.306 179.900 177.584 0.018 0.000 1.181 53 A CA 1.556 53.620 52.037 0.046 0.000 0.623 53 A CB -0.776 18.244 19.000 0.032 0.000 0.818 53 A HN 0.400 nan 8.150 nan 0.000 0.443 54 A N -1.580 121.223 122.820 -0.028 0.000 1.972 54 A HA -0.189 4.132 4.320 0.000 0.000 0.219 54 A C 2.087 179.641 177.584 -0.051 0.000 1.169 54 A CA 1.660 53.650 52.037 -0.078 0.000 0.635 54 A CB -0.867 18.020 19.000 -0.188 0.000 0.810 54 A HN 0.783 nan 8.150 nan 0.000 0.446 55 H N -0.507 118.463 119.070 -0.167 0.000 2.307 55 H HA 0.019 4.575 4.556 0.000 0.000 0.303 55 H C 2.362 177.730 175.328 0.067 0.000 1.073 55 H CA 1.188 57.192 56.048 -0.073 0.000 1.338 55 H CB 0.004 29.737 29.762 -0.048 0.000 1.389 55 H HN 0.436 nan 8.280 nan 0.000 0.503 56 A N 1.209 124.033 122.820 0.007 0.000 1.978 56 A HA -0.223 4.097 4.320 0.000 0.000 0.220 56 A C 2.389 179.945 177.584 -0.047 0.000 1.170 56 A CA 1.772 53.784 52.037 -0.041 0.000 0.636 56 A CB -0.522 18.489 19.000 0.019 0.000 0.810 56 A HN 0.353 nan 8.150 nan 0.000 0.448 57 R N -0.830 119.663 120.500 -0.011 0.000 2.066 57 R HA -0.083 4.257 4.340 0.000 0.000 0.232 57 R C 1.761 178.061 176.300 -0.000 0.000 1.131 57 R CA 1.952 58.049 56.100 -0.005 0.000 0.955 57 R CB -1.104 29.204 30.300 0.013 0.000 0.851 57 R HN 0.463 nan 8.270 nan 0.000 0.432 58 F N 0.138 120.012 119.950 -0.126 0.000 2.102 58 F HA -0.129 4.398 4.527 0.000 0.000 0.298 58 F C 1.848 177.562 175.800 -0.142 0.000 1.105 58 F CA 1.618 59.545 58.000 -0.121 0.000 1.239 58 F CB -0.421 38.510 39.000 -0.116 0.000 0.991 58 F HN -0.110 nan 8.300 nan 0.000 0.474 59 V N 0.798 120.592 119.914 -0.199 0.000 2.407 59 V HA -0.313 3.807 4.120 0.000 0.000 0.248 59 V C 2.400 178.356 176.094 -0.230 0.000 1.055 59 V CA 2.219 64.358 62.300 -0.268 0.000 1.049 59 V CB -0.811 30.872 31.823 -0.233 0.000 0.662 59 V HN 0.524 nan 8.190 nan 0.000 0.455 60 E N 0.219 120.319 120.200 -0.167 0.000 2.051 60 E HA -0.187 4.163 4.350 0.000 0.000 0.192 60 E C 2.133 178.642 176.600 -0.151 0.000 0.991 60 E CA 1.851 58.176 56.400 -0.126 0.000 0.799 60 E CB -0.065 29.587 29.700 -0.080 0.000 0.748 60 E HN 0.409 nan 8.360 nan 0.000 0.449 61 V N 0.904 120.707 119.914 -0.185 0.000 2.515 61 V HA -0.195 3.925 4.120 0.000 0.000 0.250 61 V C 2.432 178.387 176.094 -0.232 0.000 1.058 61 V CA 1.649 63.844 62.300 -0.175 0.000 1.064 61 V CB -0.390 31.347 31.823 -0.143 0.000 0.675 61 V HN 0.254 nan 8.190 nan 0.000 0.461 62 S N 0.677 116.148 115.700 -0.382 0.000 2.365 62 S HA -0.255 4.215 4.470 0.000 0.000 0.225 62 S C 2.292 176.773 174.600 -0.198 0.000 1.039 62 S CA 1.605 59.594 58.200 -0.351 0.000 1.033 62 S CB -0.587 62.333 63.200 -0.467 0.000 0.887 62 S HN 0.672 nan 8.310 nan 0.000 0.447 63 A N 1.668 124.386 122.820 -0.170 0.000 1.892 63 A HA -0.164 4.156 4.320 0.000 0.000 0.218 63 A C 2.264 179.797 177.584 -0.084 0.000 1.188 63 A CA 2.510 54.483 52.037 -0.107 0.000 0.631 63 A CB -1.233 17.712 19.000 -0.091 0.000 0.822 63 A HN 0.568 nan 8.150 nan 0.000 0.447 64 K N -0.875 119.472 120.400 -0.088 0.000 2.057 64 K HA 0.106 4.426 4.320 0.000 0.000 0.206 64 K C 2.053 178.619 176.600 -0.057 0.000 1.050 64 K CA 1.546 57.795 56.287 -0.063 0.000 0.935 64 K CB -1.400 31.065 32.500 -0.059 0.000 0.715 64 K HN 0.316 nan 8.250 nan 0.000 0.439 65 V N 2.344 122.213 119.914 -0.075 0.000 2.427 65 V HA -0.268 3.853 4.120 0.000 0.000 0.248 65 V C 2.172 178.237 176.094 -0.049 0.000 1.051 65 V CA 1.721 63.985 62.300 -0.060 0.000 1.048 65 V CB -0.504 31.271 31.823 -0.081 0.000 0.666 65 V HN 0.623 nan 8.190 nan 0.000 0.456 66 N N 0.470 119.133 118.700 -0.062 0.000 2.120 66 N HA -0.140 4.600 4.740 0.000 0.000 0.188 66 N C 1.953 177.447 175.510 -0.027 0.000 1.024 66 N CA 1.642 54.665 53.050 -0.045 0.000 0.852 66 N CB -0.224 38.232 38.487 -0.052 0.000 1.003 66 N HN 0.487 nan 8.380 nan 0.000 0.424 67 A N 1.375 124.177 122.820 -0.030 0.000 1.933 67 A HA -0.072 4.248 4.320 0.000 0.000 0.218 67 A C 2.385 179.965 177.584 -0.007 0.000 1.175 67 A CA 0.921 52.947 52.037 -0.019 0.000 0.628 67 A CB -0.628 18.358 19.000 -0.023 0.000 0.814 67 A HN 0.196 nan 8.150 nan 0.000 0.444 68 L N -0.831 120.388 121.223 -0.007 0.000 2.072 68 L HA -0.110 4.230 4.340 0.000 0.000 0.205 68 L C 2.497 179.387 176.870 0.032 0.000 1.079 68 L CA 0.802 55.647 54.840 0.009 0.000 0.752 68 L CB -0.383 41.680 42.059 0.006 0.000 0.906 68 L HN 0.376 nan 8.230 nan 0.000 0.436 69 L N -0.553 120.686 121.223 0.026 0.000 2.083 69 L HA -0.238 4.102 4.340 0.000 0.000 0.209 69 L C 2.106 179.011 176.870 0.057 0.000 1.083 69 L CA 0.985 55.853 54.840 0.048 0.000 0.752 69 L CB -0.638 41.423 42.059 0.004 0.000 0.899 69 L HN 0.261 nan 8.230 nan 0.000 0.433 70 D N 0.297 120.714 120.400 0.028 0.000 2.149 70 D HA -0.177 4.463 4.640 0.000 0.000 0.198 70 D C 2.183 178.502 176.300 0.031 0.000 0.990 70 D CA 1.326 55.342 54.000 0.026 0.000 0.839 70 D CB -0.088 40.717 40.800 0.009 0.000 0.948 70 D HN 0.337 nan 8.370 nan 0.000 0.460 71 I N 0.667 121.254 120.570 0.030 0.000 2.233 71 I HA -0.173 3.997 4.170 0.000 0.000 0.243 71 I C 2.452 178.589 176.117 0.033 0.000 1.093 71 I CA 0.826 62.139 61.300 0.020 0.000 1.380 71 I CB -0.222 37.784 38.000 0.010 0.000 1.067 71 I HN -0.083 nan 8.210 nan 0.000 0.413 72 A N 0.370 123.238 122.820 0.079 0.000 1.908 72 A HA -0.253 4.067 4.320 0.000 0.000 0.218 72 A C 2.300 179.961 177.584 0.128 0.000 1.181 72 A CA 1.528 53.636 52.037 0.118 0.000 0.627 72 A CB -0.554 18.653 19.000 0.345 0.000 0.818 72 A HN 0.401 nan 8.150 nan 0.000 0.445 73 Q N -0.316 119.579 119.800 0.159 0.000 2.061 73 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 73 Q C 2.201 178.240 176.000 0.066 0.000 0.984 73 Q CA 1.519 57.404 55.803 0.137 0.000 0.846 73 Q CB -0.523 28.272 28.738 0.095 0.000 0.902 73 Q HN 0.741 nan 8.270 nan 0.000 0.421 74 L N 0.746 121.988 121.223 0.032 0.000 2.141 74 L HA -0.166 4.174 4.340 0.000 0.000 0.209 74 L C 2.044 178.894 176.870 -0.033 0.000 1.094 74 L CA 0.767 55.606 54.840 -0.001 0.000 0.763 74 L CB -0.318 41.734 42.059 -0.012 0.000 0.908 74 L HN 0.214 nan 8.230 nan 0.000 0.437 75 N N 0.284 118.959 118.700 -0.041 0.000 2.305 75 N HA 0.057 4.797 4.740 0.000 0.000 0.179 75 N C 1.377 176.828 175.510 -0.098 0.000 1.019 75 N CA 1.359 54.364 53.050 -0.076 0.000 0.869 75 N CB 0.651 39.089 38.487 -0.083 0.000 1.000 75 N HN 0.430 nan 8.380 nan 0.000 0.431 76 I N -3.809 116.684 120.570 -0.128 0.000 3.820 76 I HA 0.530 4.700 4.170 0.000 0.000 0.323 76 I C 0.447 176.495 176.117 -0.115 0.000 1.482 76 I CA -0.573 60.609 61.300 -0.196 0.000 1.048 76 I CB 0.786 38.544 38.000 -0.402 0.000 1.436 76 I HN -0.179 nan 8.210 nan 0.000 0.575 77 G N 0.758 109.589 108.800 0.053 0.000 3.252 77 G HA2 0.164 4.124 3.960 0.000 0.000 0.181 77 G HA3 0.164 4.124 3.960 0.000 0.000 0.181 77 G C -0.262 174.722 174.900 0.141 0.000 1.187 77 G CA 0.445 45.688 45.100 0.239 0.000 0.886 77 G HN 0.096 nan 8.290 nan 0.000 0.615 78 D N -0.331 120.147 120.400 0.131 0.000 2.116 78 D HA -0.110 4.530 4.640 0.000 0.000 0.193 78 D C 2.542 178.885 176.300 0.071 0.000 0.998 78 D CA 2.375 56.424 54.000 0.082 0.000 0.836 78 D CB -0.132 40.704 40.800 0.059 0.000 0.951 78 D HN 0.354 nan 8.370 nan 0.000 0.449 79 A N 0.207 123.069 122.820 0.069 0.000 1.897 79 A HA 0.154 4.474 4.320 0.000 0.000 0.215 79 A C 2.353 179.986 177.584 0.082 0.000 1.181 79 A CA 1.907 53.984 52.037 0.067 0.000 0.620 79 A CB -1.063 17.968 19.000 0.051 0.000 0.821 79 A HN 0.313 nan 8.150 nan 0.000 0.443 80 A N 0.681 123.536 122.820 0.058 0.000 1.873 80 A HA -0.191 4.129 4.320 0.000 0.000 0.218 80 A C 2.576 180.217 177.584 0.095 0.000 1.193 80 A CA 2.891 54.958 52.037 0.050 0.000 0.629 80 A CB -1.235 17.769 19.000 0.005 0.000 0.826 80 A HN 1.069 nan 8.150 nan 0.000 0.447 81 S N -0.681 115.064 115.700 0.074 0.000 2.370 81 S HA -0.196 4.274 4.470 0.000 0.000 0.226 81 S C 2.170 176.814 174.600 0.073 0.000 1.033 81 S CA 1.864 60.103 58.200 0.065 0.000 1.011 81 S CB -0.982 62.249 63.200 0.052 0.000 0.852 81 S HN 0.604 nan 8.310 nan 0.000 0.457 82 S N 0.483 116.229 115.700 0.078 0.000 2.359 82 S HA -0.210 4.260 4.470 0.000 0.000 0.223 82 S C 1.655 176.303 174.600 0.080 0.000 1.039 82 S CA 1.504 59.744 58.200 0.067 0.000 1.042 82 S CB -0.924 62.316 63.200 0.066 0.000 0.915 82 S HN 0.712 nan 8.310 nan 0.000 0.439 83 Y N 1.689 121.993 120.300 0.007 0.000 2.165 83 Y HA -0.139 4.411 4.550 0.000 0.000 0.286 83 Y C 2.214 178.117 175.900 0.005 0.000 1.155 83 Y CA 1.948 60.051 58.100 0.005 0.000 1.164 83 Y CB -0.447 38.016 38.460 0.005 0.000 0.978 83 Y HN 0.142 nan 8.280 nan 0.000 0.513 84 V N 0.299 120.341 119.914 0.214 0.000 2.343 84 V HA -0.335 3.785 4.120 0.000 0.000 0.247 84 V C 2.614 178.713 176.094 0.009 0.000 1.051 84 V CA 1.710 64.080 62.300 0.118 0.000 1.036 84 V CB -1.506 30.380 31.823 0.105 0.000 0.654 84 V HN 0.585 nan 8.190 nan 0.000 0.451 85 A N -0.664 122.158 122.820 0.003 0.000 1.855 85 A HA -0.269 4.052 4.320 0.000 0.000 0.215 85 A C 2.191 179.743 177.584 -0.053 0.000 1.191 85 A CA 1.898 53.924 52.037 -0.017 0.000 0.613 85 A CB -0.474 18.524 19.000 -0.004 0.000 0.829 85 A HN 0.606 nan 8.150 nan 0.000 0.442 86 Q N -0.979 118.768 119.800 -0.088 0.000 2.119 86 Q HA -0.192 4.148 4.340 0.000 0.000 0.201 86 Q C 1.805 177.698 176.000 -0.178 0.000 0.972 86 Q CA 1.547 57.276 55.803 -0.123 0.000 0.847 86 Q CB -0.238 28.421 28.738 -0.131 0.000 0.903 86 Q HN 0.816 nan 8.270 nan 0.000 0.433 87 D N 0.266 120.497 120.400 -0.282 0.000 2.144 87 D HA -0.140 4.500 4.640 0.000 0.000 0.199 87 D C 1.789 178.017 176.300 -0.120 0.000 0.984 87 D CA 1.236 55.071 54.000 -0.275 0.000 0.834 87 D CB 0.045 40.619 40.800 -0.376 0.000 0.955 87 D HN 0.254 nan 8.370 nan 0.000 0.465 88 A N 0.272 123.046 122.820 -0.076 0.000 1.972 88 A HA 0.047 4.367 4.320 0.000 0.000 0.219 88 A C 2.296 179.859 177.584 -0.035 0.000 1.169 88 A CA 1.813 53.830 52.037 -0.034 0.000 0.635 88 A CB -0.833 18.159 19.000 -0.014 0.000 0.810 88 A HN 0.342 nan 8.150 nan 0.000 0.446 89 A N -0.349 122.443 122.820 -0.047 0.000 1.929 89 A HA 0.297 4.618 4.320 0.000 0.000 0.216 89 A C 2.439 179.999 177.584 -0.039 0.000 1.176 89 A CA 1.652 53.666 52.037 -0.038 0.000 0.628 89 A CB -0.807 18.169 19.000 -0.040 0.000 0.816 89 A HN 0.942 nan 8.150 nan 0.000 0.444 90 A N -0.200 122.587 122.820 -0.055 0.000 1.929 90 A 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