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_C DATA FIRST_RESID 5 DATA SEQUENCE DAHIPQLIAS EANFGAKAAL XRSTIAQAEQ AAXSSQAFHX GEASAAFQAA DATA SEQUENCE HARFVEVSAK VNALLDIAQL NIGDAASSYV AQDAAAA 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 0.000 176.325 176.300 0.042 0.000 2.045 5 D CA 0.000 54.032 54.000 0.053 0.000 0.868 5 D CB 0.000 40.830 40.800 0.050 0.000 0.688 6 A N -0.662 122.191 122.820 0.056 0.000 2.119 6 A HA 0.096 4.416 4.320 -0.000 0.000 0.216 6 A C 1.822 179.451 177.584 0.074 0.000 1.152 6 A CA 2.138 54.203 52.037 0.046 0.000 0.708 6 A CB -1.214 17.810 19.000 0.041 0.000 0.805 6 A HN 0.774 nan 8.150 nan 0.000 0.460 7 H N 0.068 119.141 119.070 0.005 0.000 2.353 7 H HA -0.167 4.389 4.556 -0.000 0.000 0.298 7 H C 1.709 177.042 175.328 0.008 0.000 1.103 7 H CA 1.833 57.885 56.048 0.006 0.000 1.293 7 H CB -0.054 29.711 29.762 0.005 0.000 1.372 7 H HN 0.334 nan 8.280 nan 0.000 0.501 8 I N 1.432 121.846 120.570 -0.260 0.000 2.099 8 I HA -0.182 3.988 4.170 -0.000 0.000 0.239 8 I C -0.400 175.621 176.117 -0.160 0.000 1.066 8 I CA 1.066 62.179 61.300 -0.312 0.000 1.324 8 I CB -2.278 35.618 38.000 -0.173 0.000 1.037 8 I HN 0.315 nan 8.210 nan 0.000 0.401 9 P HA -0.168 nan 4.420 nan 0.000 0.216 9 P C 1.767 179.053 177.300 -0.023 0.000 1.150 9 P CA 1.475 64.551 63.100 -0.039 0.000 0.837 9 P CB -0.139 31.551 31.700 -0.017 0.000 0.786 10 Q N -1.207 118.589 119.800 -0.007 0.000 2.124 10 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 10 Q C 2.066 178.081 176.000 0.024 0.000 0.977 10 Q CA 0.975 56.793 55.803 0.026 0.000 0.850 10 Q CB -0.782 27.994 28.738 0.063 0.000 0.901 10 Q HN 0.174 nan 8.270 nan 0.000 0.429 11 L N 0.862 122.076 121.223 -0.015 0.000 2.027 11 L HA -0.148 4.191 4.340 -0.000 0.000 0.206 11 L C 1.999 178.859 176.870 -0.016 0.000 1.074 11 L CA 1.545 56.373 54.840 -0.019 0.000 0.745 11 L CB -0.506 41.474 42.059 -0.132 0.000 0.898 11 L HN 0.178 nan 8.230 nan 0.000 0.433 12 I N -0.349 120.199 120.570 -0.036 0.000 2.151 12 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 12 I C 2.610 178.734 176.117 0.012 0.000 1.080 12 I CA 1.422 62.716 61.300 -0.010 0.000 1.339 12 I CB -0.725 37.263 38.000 -0.020 0.000 1.039 12 I HN 0.382 nan 8.210 nan 0.000 0.409 13 A N 0.183 123.010 122.820 0.012 0.000 1.865 13 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 13 A C 2.486 180.095 177.584 0.041 0.000 1.191 13 A CA 2.516 54.568 52.037 0.025 0.000 0.623 13 A CB -0.971 18.042 19.000 0.022 0.000 0.826 13 A HN 0.418 nan 8.150 nan 0.000 0.444 14 S N -0.285 115.442 115.700 0.044 0.000 2.382 14 S HA -0.171 4.299 4.470 -0.000 0.000 0.228 14 S C 1.808 176.459 174.600 0.085 0.000 1.027 14 S CA 1.526 59.764 58.200 0.063 0.000 0.991 14 S CB -0.340 62.893 63.200 0.055 0.000 0.823 14 S HN 0.689 nan 8.310 nan 0.000 0.469 15 E N 1.087 121.323 120.200 0.060 0.000 2.150 15 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 15 E C 2.332 179.002 176.600 0.116 0.000 0.985 15 E CA 0.812 57.253 56.400 0.067 0.000 0.814 15 E CB -0.204 29.510 29.700 0.024 0.000 0.752 15 E HN 0.519 nan 8.360 nan 0.000 0.466 16 A N 1.920 124.791 122.820 0.085 0.000 1.873 16 A HA -0.198 4.121 4.320 -0.000 0.000 0.215 16 A C 1.847 179.485 177.584 0.090 0.000 1.186 16 A CA 1.375 53.459 52.037 0.079 0.000 0.616 16 A CB -0.401 18.629 19.000 0.049 0.000 0.823 16 A HN 0.132 nan 8.150 nan 0.000 0.442 17 N N -0.640 118.114 118.700 0.090 0.000 2.084 17 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 17 N C 1.421 176.987 175.510 0.095 0.000 1.030 17 N CA 1.609 54.704 53.050 0.076 0.000 0.849 17 N CB -0.745 37.783 38.487 0.069 0.000 1.012 17 N HN 0.538 nan 8.380 nan 0.000 0.423 18 F N 1.547 121.502 119.950 0.008 0.000 2.126 18 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 18 F C 2.197 178.000 175.800 0.006 0.000 1.096 18 F CA 1.646 59.650 58.000 0.007 0.000 1.255 18 F CB -0.649 38.355 39.000 0.007 0.000 0.997 18 F HN 0.042 nan 8.300 nan 0.000 0.479 19 G N -0.421 108.527 108.800 0.248 0.000 2.432 19 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 19 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 19 G C 1.795 176.697 174.900 0.002 0.000 1.135 19 G CA 0.708 45.893 45.100 0.142 0.000 0.767 19 G HN 0.613 nan 8.290 nan 0.000 0.550 20 A N 0.705 123.520 122.820 -0.008 0.000 1.898 20 A HA 0.062 4.381 4.320 -0.000 0.000 0.216 20 A C 2.290 179.824 177.584 -0.082 0.000 1.181 20 A CA 1.853 53.871 52.037 -0.031 0.000 0.620 20 A CB -0.306 18.687 19.000 -0.012 0.000 0.819 20 A HN 0.352 nan 8.150 nan 0.000 0.442 21 K N -0.332 119.981 120.400 -0.146 0.000 2.026 21 K HA -0.048 4.272 4.320 -0.000 0.000 0.208 21 K C 2.337 178.788 176.600 -0.249 0.000 1.048 21 K CA 1.061 57.227 56.287 -0.202 0.000 0.929 21 K CB -0.345 31.997 32.500 -0.263 0.000 0.713 21 K HN 0.422 nan 8.250 nan 0.000 0.439 22 A N 1.489 124.088 122.820 -0.369 0.000 1.917 22 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 22 A C 2.335 179.844 177.584 -0.125 0.000 1.182 22 A CA 2.182 54.055 52.037 -0.273 0.000 0.633 22 A CB -0.756 18.105 19.000 -0.232 0.000 0.819 22 A HN 0.383 nan 8.150 nan 0.000 0.448 23 A N -0.690 122.076 122.820 -0.089 0.000 1.929 23 A HA 0.261 4.581 4.320 -0.000 0.000 0.216 23 A C 1.365 178.923 177.584 -0.044 0.000 1.176 23 A CA 0.533 52.542 52.037 -0.047 0.000 0.628 23 A CB -0.449 18.535 19.000 -0.026 0.000 0.816 23 A HN 0.466 nan 8.150 nan 0.000 0.444 27 S N 0.691 116.389 115.700 -0.002 0.000 2.382 27 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 27 S C 1.535 176.150 174.600 0.024 0.000 1.027 27 S CA 2.220 60.426 58.200 0.010 0.000 0.991 27 S CB -0.124 63.078 63.200 0.004 0.000 0.823 27 S HN 0.379 nan 8.310 nan 0.000 0.469 28 T N 2.189 116.756 114.554 0.021 0.000 2.821 28 T HA 0.072 4.422 4.350 -0.000 0.000 0.267 28 T C 1.710 176.456 174.700 0.076 0.000 1.046 28 T CA 1.335 63.457 62.100 0.038 0.000 1.139 28 T CB -0.337 68.547 68.868 0.026 0.000 0.871 28 T HN 0.397 nan 8.240 nan 0.000 0.454 29 I N 1.470 122.088 120.570 0.080 0.000 2.208 29 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 29 I C 2.904 179.130 176.117 0.183 0.000 1.097 29 I CA 1.157 62.547 61.300 0.150 0.000 1.363 29 I CB -0.446 37.578 38.000 0.040 0.000 1.051 29 I HN 0.206 nan 8.210 nan 0.000 0.413 30 A N 0.106 122.990 122.820 0.105 0.000 1.877 30 A HA -0.253 4.067 4.320 -0.000 0.000 0.216 30 A C 2.255 179.898 177.584 0.099 0.000 1.186 30 A CA 1.551 53.648 52.037 0.101 0.000 0.620 30 A CB -0.625 18.411 19.000 0.061 0.000 0.822 30 A HN 0.442 nan 8.150 nan 0.000 0.443 31 Q N -0.601 119.244 119.800 0.075 0.000 2.050 31 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 31 Q C 2.445 178.480 176.000 0.057 0.000 0.980 31 Q CA 1.484 57.321 55.803 0.057 0.000 0.840 31 Q CB -0.432 28.331 28.738 0.041 0.000 0.898 31 Q HN 0.681 nan 8.270 nan 0.000 0.424 32 A N 1.233 124.096 122.820 0.072 0.000 1.883 32 A HA -0.300 4.020 4.320 -0.000 0.000 0.217 32 A C 1.978 179.559 177.584 -0.005 0.000 1.186 32 A CA 1.901 53.958 52.037 0.033 0.000 0.624 32 A CB -0.653 18.389 19.000 0.070 0.000 0.822 32 A HN 0.415 nan 8.150 nan 0.000 0.444 33 E N 0.237 120.494 120.200 0.095 0.000 2.085 33 E HA -0.260 4.089 4.350 -0.000 0.000 0.194 33 E C 2.018 178.675 176.600 0.094 0.000 0.994 33 E CA 2.153 58.632 56.400 0.132 0.000 0.801 33 E CB -0.456 29.413 29.700 0.282 0.000 0.743 33 E HN 0.735 nan 8.360 nan 0.000 0.453 34 Q N -0.407 119.440 119.800 0.078 0.000 2.167 34 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 34 Q C 2.209 178.232 176.000 0.039 0.000 0.970 34 Q CA 1.335 57.172 55.803 0.057 0.000 0.855 34 Q CB -0.174 28.593 28.738 0.047 0.000 0.911 34 Q HN 0.442 nan 8.270 nan 0.000 0.438 35 A N 1.365 124.202 122.820 0.028 0.000 1.898 35 A HA 0.086 4.406 4.320 -0.000 0.000 0.216 35 A C 1.431 179.035 177.584 0.034 0.000 1.181 35 A CA 0.923 52.972 52.037 0.020 0.000 0.620 35 A CB -0.698 18.307 19.000 0.009 0.000 0.819 35 A HN 0.378 nan 8.150 nan 0.000 0.442 39 S N 1.200 116.890 115.700 -0.017 0.000 2.603 39 S HA 0.027 4.497 4.470 -0.000 0.000 0.229 39 S C 1.375 175.875 174.600 -0.167 0.000 0.972 39 S CA 0.473 58.644 58.200 -0.048 0.000 0.935 39 S CB -0.393 62.844 63.200 0.061 0.000 0.769 39 S HN 0.355 nan 8.310 nan 0.000 0.536 40 Q N 0.972 120.666 119.800 -0.176 0.000 2.466 40 Q HA 0.337 4.677 4.340 -0.000 0.000 0.210 40 Q C 0.688 176.574 176.000 -0.189 0.000 0.961 40 Q CA 0.425 56.090 55.803 -0.230 0.000 0.953 40 Q CB -0.237 28.380 28.738 -0.203 0.000 1.011 40 Q HN 0.724 nan 8.270 nan 0.000 0.516 41 A N -0.360 122.360 122.820 -0.167 0.000 3.026 41 A HA 0.468 4.788 4.320 -0.000 0.000 0.272 41 A C 0.519 177.968 177.584 -0.225 0.000 1.782 41 A CA 0.524 52.469 52.037 -0.153 0.000 1.451 41 A CB -1.410 17.526 19.000 -0.107 0.000 1.081 41 A HN 0.334 nan 8.150 nan 0.000 0.611 42 F N -0.461 119.304 119.950 -0.308 0.000 1.747 42 F HA 0.234 4.761 4.527 -0.000 0.000 0.242 42 F C 0.613 176.166 175.800 -0.413 0.000 1.246 42 F CA 0.286 58.009 58.000 -0.462 0.000 1.300 42 F CB -0.296 38.199 39.000 -0.842 0.000 1.969 42 F HN 0.524 nan 8.300 nan 0.000 0.181 46 E N 0.129 120.349 120.200 0.034 0.000 2.371 46 E HA 0.533 4.883 4.350 -0.000 0.000 0.194 46 E C 2.298 178.921 176.600 0.039 0.000 1.012 46 E CA 1.774 58.194 56.400 0.033 0.000 0.860 46 E CB -0.163 29.553 29.700 0.027 0.000 0.811 46 E HN 1.253 nan 8.360 nan 0.000 0.502 47 A N 0.233 123.084 122.820 0.051 0.000 1.935 47 A HA 0.091 4.410 4.320 -0.000 0.000 0.214 47 A C 2.561 180.163 177.584 0.030 0.000 1.178 47 A CA 1.729 53.803 52.037 0.061 0.000 0.640 47 A CB -0.350 18.717 19.000 0.111 0.000 0.825 47 A HN 0.449 nan 8.150 nan 0.000 0.447 48 S N -0.079 115.650 115.700 0.048 0.000 2.368 48 S HA -0.032 4.438 4.470 -0.000 0.000 0.224 48 S C 2.205 176.849 174.600 0.073 0.000 1.029 48 S CA 1.528 59.749 58.200 0.034 0.000 0.988 48 S CB -0.459 62.771 63.200 0.049 0.000 0.838 48 S HN 0.769 nan 8.310 nan 0.000 0.462 49 A N 1.569 124.422 122.820 0.056 0.000 1.883 49 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 49 A C 2.489 180.101 177.584 0.047 0.000 1.186 49 A CA 2.087 54.154 52.037 0.051 0.000 0.624 49 A CB -1.502 17.519 19.000 0.036 0.000 0.822 49 A HN 0.791 nan 8.150 nan 0.000 0.444 50 A N -1.618 121.226 122.820 0.039 0.000 1.933 50 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 50 A C 2.069 179.659 177.584 0.010 0.000 1.175 50 A CA 1.646 53.696 52.037 0.021 0.000 0.628 50 A CB -0.662 18.350 19.000 0.021 0.000 0.814 50 A HN 0.658 nan 8.150 nan 0.000 0.444 51 F N 0.473 120.337 119.950 -0.144 0.000 2.128 51 F HA -0.148 4.379 4.527 -0.000 0.000 0.295 51 F C 2.554 178.313 175.800 -0.068 0.000 1.100 51 F CA 2.092 59.977 58.000 -0.193 0.000 1.260 51 F CB -0.342 38.386 39.000 -0.453 0.000 1.009 51 F HN 0.289 nan 8.300 nan 0.000 0.476 52 Q N 0.105 120.018 119.800 0.189 0.000 2.061 52 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 52 Q C 2.468 178.509 176.000 0.068 0.000 0.984 52 Q CA 1.643 57.540 55.803 0.156 0.000 0.846 52 Q CB -0.592 28.229 28.738 0.138 0.000 0.902 52 Q HN 0.530 nan 8.270 nan 0.000 0.421 53 A N 1.129 123.966 122.820 0.027 0.000 1.908 53 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 53 A C 2.295 179.860 177.584 -0.032 0.000 1.181 53 A CA 1.777 53.815 52.037 0.002 0.000 0.627 53 A CB -0.862 18.139 19.000 0.001 0.000 0.818 53 A HN 0.417 nan 8.150 nan 0.000 0.445 54 A N -1.602 121.165 122.820 -0.088 0.000 1.930 54 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 54 A C 2.101 179.613 177.584 -0.120 0.000 1.175 54 A CA 1.595 53.556 52.037 -0.128 0.000 0.627 54 A CB -0.902 17.970 19.000 -0.212 0.000 0.815 54 A HN 0.783 nan 8.150 nan 0.000 0.443 55 H N -0.042 118.851 119.070 -0.295 0.000 2.270 55 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 55 H C 2.354 177.680 175.328 -0.004 0.000 1.077 55 H CA 1.593 57.526 56.048 -0.193 0.000 1.294 55 H CB -0.129 29.510 29.762 -0.204 0.000 1.371 55 H HN 0.410 nan 8.280 nan 0.000 0.491 56 A N 1.380 124.157 122.820 -0.071 0.000 1.917 56 A HA -0.255 4.065 4.320 -0.000 0.000 0.219 56 A C 2.538 180.064 177.584 -0.097 0.000 1.182 56 A CA 1.958 53.937 52.037 -0.097 0.000 0.633 56 A CB -0.789 18.204 19.000 -0.011 0.000 0.819 56 A HN 0.515 nan 8.150 nan 0.000 0.448 57 R N -1.879 118.588 120.500 -0.055 0.000 2.075 57 R HA -0.119 4.220 4.340 -0.000 0.000 0.232 57 R C 1.967 178.244 176.300 -0.039 0.000 1.126 57 R CA 1.754 57.830 56.100 -0.040 0.000 0.963 57 R CB -0.451 29.839 30.300 -0.017 0.000 0.858 57 R HN 0.510 nan 8.270 nan 0.000 0.435 58 F N 0.536 120.387 119.950 -0.165 0.000 2.134 58 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 58 F C 1.825 177.524 175.800 -0.167 0.000 1.097 58 F CA 1.343 59.252 58.000 -0.151 0.000 1.264 58 F CB -0.277 38.635 39.000 -0.146 0.000 1.001 58 F HN -0.180 nan 8.300 nan 0.000 0.479 59 V N 0.729 120.524 119.914 -0.198 0.000 2.255 59 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 59 V C 2.435 178.390 176.094 -0.232 0.000 1.051 59 V CA 2.389 64.538 62.300 -0.251 0.000 1.018 59 V CB -0.859 30.819 31.823 -0.243 0.000 0.641 59 V HN 0.473 nan 8.190 nan 0.000 0.445 60 E N -0.042 120.054 120.200 -0.175 0.000 2.058 60 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 60 E C 2.113 178.621 176.600 -0.153 0.000 0.997 60 E CA 1.967 58.288 56.400 -0.132 0.000 0.801 60 E CB -0.047 29.598 29.700 -0.092 0.000 0.746 60 E HN 0.450 nan 8.360 nan 0.000 0.450 61 V N 0.660 120.457 119.914 -0.196 0.000 2.548 61 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 61 V C 2.357 178.302 176.094 -0.249 0.000 1.055 61 V CA 1.627 63.811 62.300 -0.195 0.000 1.065 61 V CB -0.327 31.387 31.823 -0.181 0.000 0.681 61 V HN 0.241 nan 8.190 nan 0.000 0.462 62 S N 1.103 116.574 115.700 -0.382 0.000 2.359 62 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 62 S C 2.310 176.795 174.600 -0.192 0.000 1.035 62 S CA 1.583 59.578 58.200 -0.343 0.000 1.018 62 S CB -0.675 62.273 63.200 -0.419 0.000 0.876 62 S HN 0.658 nan 8.310 nan 0.000 0.448 63 A N 1.651 124.374 122.820 -0.160 0.000 1.917 63 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 63 A C 2.076 179.609 177.584 -0.084 0.000 1.182 63 A CA 2.081 54.056 52.037 -0.102 0.000 0.633 63 A CB -0.622 18.326 19.000 -0.086 0.000 0.819 63 A HN 0.471 nan 8.150 nan 0.000 0.448 64 K N -0.706 119.639 120.400 -0.092 0.000 2.009 64 K HA -0.116 4.204 4.320 -0.000 0.000 0.210 64 K C 1.856 178.418 176.600 -0.064 0.000 1.049 64 K CA 1.762 58.007 56.287 -0.071 0.000 0.929 64 K CB -0.325 32.130 32.500 -0.075 0.000 0.714 64 K HN 0.242 nan 8.250 nan 0.000 0.440 65 V N 1.975 121.838 119.914 -0.085 0.000 2.358 65 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 65 V C 1.941 178.004 176.094 -0.052 0.000 1.047 65 V CA 1.759 64.017 62.300 -0.069 0.000 1.035 65 V CB -0.532 31.235 31.823 -0.093 0.000 0.658 65 V HN 0.418 nan 8.190 nan 0.000 0.452 66 N N 0.404 119.067 118.700 -0.061 0.000 2.120 66 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 66 N C 1.970 177.465 175.510 -0.024 0.000 1.024 66 N CA 1.562 54.587 53.050 -0.041 0.000 0.852 66 N CB -0.183 38.276 38.487 -0.046 0.000 1.003 66 N HN 0.495 nan 8.380 nan 0.000 0.424 67 A N 1.672 124.475 122.820 -0.030 0.000 1.908 67 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 67 A C 2.351 179.930 177.584 -0.007 0.000 1.181 67 A CA 1.008 53.033 52.037 -0.019 0.000 0.627 67 A CB -0.713 18.272 19.000 -0.025 0.000 0.818 67 A HN 0.174 nan 8.150 nan 0.000 0.445 68 L N -0.803 120.416 121.223 -0.007 0.000 2.093 68 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 68 L C 2.496 179.388 176.870 0.037 0.000 1.085 68 L CA 0.859 55.705 54.840 0.010 0.000 0.755 68 L CB -0.425 41.638 42.059 0.007 0.000 0.904 68 L HN 0.369 nan 8.230 nan 0.000 0.435 69 L N -0.698 120.546 121.223 0.034 0.000 2.093 69 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 69 L C 2.179 179.092 176.870 0.072 0.000 1.085 69 L CA 0.806 55.686 54.840 0.067 0.000 0.755 69 L CB -0.640 41.433 42.059 0.023 0.000 0.904 69 L HN 0.251 nan 8.230 nan 0.000 0.435 70 D N 0.584 121.006 120.400 0.036 0.000 2.116 70 D HA -0.214 4.426 4.640 -0.000 0.000 0.193 70 D C 2.225 178.543 176.300 0.029 0.000 0.998 70 D CA 1.469 55.486 54.000 0.028 0.000 0.836 70 D CB -0.175 40.631 40.800 0.010 0.000 0.951 70 D HN 0.310 nan 8.370 nan 0.000 0.449 71 I N 0.911 121.495 120.570 0.023 0.000 2.179 71 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 71 I C 2.482 178.607 176.117 0.012 0.000 1.088 71 I CA 1.166 62.472 61.300 0.009 0.000 1.357 71 I CB -0.304 37.697 38.000 0.002 0.000 1.051 71 I HN -0.059 nan 8.210 nan 0.000 0.409 72 A N 0.162 123.014 122.820 0.054 0.000 1.902 72 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 72 A C 2.289 179.903 177.584 0.049 0.000 1.181 72 A CA 1.253 53.318 52.037 0.046 0.000 0.623 72 A CB -0.483 18.658 19.000 0.234 0.000 0.818 72 A HN 0.414 nan 8.150 nan 0.000 0.443 73 Q N -0.243 119.641 119.800 0.139 0.000 2.096 73 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 73 Q C 2.166 178.189 176.000 0.038 0.000 0.982 73 Q CA 1.392 57.268 55.803 0.122 0.000 0.850 73 Q CB -0.474 28.327 28.738 0.105 0.000 0.901 73 Q HN 0.725 nan 8.270 nan 0.000 0.422 74 L N 0.678 121.906 121.223 0.009 0.000 2.093 74 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 74 L C 2.154 178.985 176.870 -0.064 0.000 1.085 74 L CA 0.886 55.711 54.840 -0.026 0.000 0.755 74 L CB -0.334 41.706 42.059 -0.031 0.000 0.904 74 L HN 0.249 nan 8.230 nan 0.000 0.435 75 N N 0.275 118.928 118.700 -0.079 0.000 2.278 75 N HA 0.027 4.767 4.740 -0.000 0.000 0.181 75 N C 1.417 176.843 175.510 -0.140 0.000 1.023 75 N CA 1.586 54.569 53.050 -0.112 0.000 0.862 75 N CB 0.558 38.977 38.487 -0.114 0.000 1.003 75 N HN 0.407 nan 8.380 nan 0.000 0.431 76 I N -3.631 116.815 120.570 -0.206 0.000 4.026 76 I HA 0.494 4.664 4.170 -0.000 0.000 0.324 76 I C 0.690 176.667 176.117 -0.234 0.000 1.474 76 I CA -0.557 60.584 61.300 -0.265 0.000 1.107 76 I CB 0.782 38.533 38.000 -0.415 0.000 1.345 76 I HN -0.176 nan 8.210 nan 0.000 0.531 77 G N 1.099 109.862 108.800 -0.061 0.000 3.310 77 G HA2 0.108 4.068 3.960 -0.000 0.000 0.176 77 G HA3 0.108 4.068 3.960 -0.000 0.000 0.176 77 G C -0.042 174.931 174.900 0.122 0.000 1.307 77 G CA 0.644 45.848 45.100 0.173 0.000 0.935 77 G HN 0.151 nan 8.290 nan 0.000 0.628 78 D N -0.435 120.041 120.400 0.127 0.000 2.123 78 D HA 0.057 4.697 4.640 -0.000 0.000 0.200 78 D C 2.556 178.897 176.300 0.067 0.000 0.976 78 D CA 1.651 55.702 54.000 0.086 0.000 0.831 78 D CB -0.110 40.734 40.800 0.072 0.000 0.974 78 D HN 0.288 nan 8.370 nan 0.000 0.469 79 A N 0.528 123.385 122.820 0.062 0.000 1.872 79 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 79 A C 2.361 179.989 177.584 0.073 0.000 1.187 79 A CA 1.854 53.927 52.037 0.060 0.000 0.614 79 A CB -1.135 17.890 19.000 0.040 0.000 0.826 79 A HN 0.289 nan 8.150 nan 0.000 0.442 80 A N 0.423 123.268 122.820 0.040 0.000 1.873 80 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 80 A C 2.601 180.235 177.584 0.084 0.000 1.193 80 A CA 2.983 55.038 52.037 0.031 0.000 0.629 80 A CB -1.202 17.784 19.000 -0.023 0.000 0.826 80 A HN 1.103 nan 8.150 nan 0.000 0.447 81 S N -1.075 114.663 115.700 0.063 0.000 2.383 81 S HA -0.139 4.331 4.470 -0.000 0.000 0.227 81 S C 2.172 176.809 174.600 0.061 0.000 1.026 81 S CA 1.794 60.027 58.200 0.056 0.000 0.981 81 S CB -0.701 62.526 63.200 0.045 0.000 0.818 81 S HN 0.568 nan 8.310 nan 0.000 0.472 82 S N 0.059 115.802 115.700 0.071 0.000 2.356 82 S HA -0.155 4.314 4.470 -0.000 0.000 0.223 82 S C 1.618 176.260 174.600 0.071 0.000 1.032 82 S CA 1.356 59.592 58.200 0.059 0.000 1.005 82 S CB -0.899 62.337 63.200 0.060 0.000 0.867 82 S HN 0.738 nan 8.310 nan 0.000 0.449 83 Y N 2.043 122.338 120.300 -0.008 0.000 2.097 83 Y HA -0.182 4.368 4.550 -0.000 0.000 0.282 83 Y C 2.220 178.110 175.900 -0.017 0.000 1.152 83 Y CA 2.134 60.227 58.100 -0.011 0.000 1.136 83 Y CB -0.695 37.758 38.460 -0.011 0.000 0.975 83 Y HN 0.121 nan 8.280 nan 0.000 0.498 84 V N 0.645 120.659 119.914 0.167 0.000 2.287 84 V HA -0.386 3.733 4.120 -0.000 0.000 0.248 84 V C 2.692 178.752 176.094 -0.056 0.000 1.053 84 V CA 1.919 64.250 62.300 0.053 0.000 1.027 84 V CB -1.751 30.106 31.823 0.057 0.000 0.646 84 V HN 0.611 nan 8.190 nan 0.000 0.447 85 A N -0.650 122.147 122.820 -0.038 0.000 1.865 85 A HA -0.319 4.001 4.320 -0.000 0.000 0.217 85 A C 2.196 179.731 177.584 -0.081 0.000 1.191 85 A CA 2.220 54.227 52.037 -0.050 0.000 0.623 85 A CB -0.555 18.430 19.000 -0.026 0.000 0.826 85 A HN 0.645 nan 8.150 nan 0.000 0.444 86 Q N -0.975 118.758 119.800 -0.112 0.000 2.119 86 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 86 Q C 1.747 177.635 176.000 -0.186 0.000 0.972 86 Q CA 1.200 56.921 55.803 -0.136 0.000 0.847 86 Q CB -0.208 28.445 28.738 -0.142 0.000 0.903 86 Q HN 0.655 nan 8.270 nan 0.000 0.433 87 D N 0.387 120.616 120.400 -0.286 0.000 2.123 87 D HA -0.138 4.501 4.640 -0.000 0.000 0.196 87 D C 1.747 177.960 176.300 -0.144 0.000 0.992 87 D CA 1.302 55.133 54.000 -0.281 0.000 0.833 87 D CB 0.156 40.736 40.800 -0.366 0.000 0.954 87 D HN 0.229 nan 8.370 nan 0.000 0.455 88 A N 0.745 123.498 122.820 -0.111 0.000 1.969 88 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 88 A C 2.310 179.857 177.584 -0.061 0.000 1.169 88 A CA 1.880 53.875 52.037 -0.071 0.000 0.635 88 A CB -0.461 18.502 19.000 -0.062 0.000 0.810 88 A HN 0.285 nan 8.150 nan 0.000 0.445 89 A N 0.061 122.840 122.820 -0.068 0.000 1.873 89 A HA 0.195 4.515 4.320 -0.000 0.000 0.215 89 A C 2.529 180.081 177.584 -0.053 0.000 1.186 89 A CA 1.974 53.978 52.037 -0.055 0.000 0.616 89 A CB -1.122 17.845 19.000 -0.055 0.000 0.823 89 A HN 1.021 nan 8.150 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