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 2vb2_1_X DATA FIRST_RESID 13 DATA SEQUENCE PQVISATGVV KGIDLESKKI TIHHDPIAAV NWPEMTMRFT ITPQTKMSEI DATA SEQUENCE KTGDKVAFNF VQQGNLSLLQ DIKVSQ 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 13 P HA 0.000 nan 4.420 nan 0.000 0.000 13 P C 0.000 177.264 177.300 -0.059 0.000 0.000 13 P CA 0.000 63.081 63.100 -0.033 0.000 0.000 13 P CB 0.000 31.684 31.700 -0.027 0.000 0.000 14 Q N 2.655 122.408 119.800 -0.079 0.000 2.242 14 Q HA 0.248 4.610 4.340 0.036 0.000 0.284 14 Q C -0.675 175.225 176.000 -0.168 0.000 1.130 14 Q CA 0.318 56.049 55.803 -0.120 0.000 0.940 14 Q CB 0.472 29.130 28.738 -0.132 0.000 1.146 14 Q HN 0.064 nan 8.270 nan 0.000 0.388 15 V N 7.095 126.908 119.914 -0.168 0.000 2.461 15 V HA 0.245 4.386 4.120 0.036 0.000 0.275 15 V C 0.298 176.202 176.094 -0.317 0.000 1.047 15 V CA -0.249 61.925 62.300 -0.210 0.000 0.955 15 V CB 0.941 32.682 31.823 -0.137 0.000 0.988 15 V HN 0.679 nan 8.190 nan 0.000 0.471 16 I N 4.225 124.479 120.570 -0.526 0.000 2.339 16 I HA 0.338 4.530 4.170 0.036 0.000 0.290 16 I C 0.335 176.102 176.117 -0.583 0.000 0.994 16 I CA 0.122 61.007 61.300 -0.692 0.000 1.191 16 I CB 1.520 38.785 38.000 -1.226 0.000 1.343 16 I HN 0.516 nan 8.210 nan 0.000 0.458 17 S N 4.949 120.412 115.700 -0.395 0.000 2.508 17 S HA 0.837 5.328 4.470 0.036 0.000 0.284 17 S C -0.063 174.304 174.600 -0.388 0.000 1.192 17 S CA -0.593 57.402 58.200 -0.343 0.000 1.070 17 S CB 1.738 64.799 63.200 -0.230 0.000 1.004 17 S HN 0.762 nan 8.310 nan 0.000 0.493 18 A N 1.984 124.443 122.820 -0.601 0.000 2.583 18 A HA 0.922 5.263 4.320 0.036 0.000 0.289 18 A C -0.420 176.801 177.584 -0.605 0.000 1.151 18 A CA -0.892 50.763 52.037 -0.636 0.000 0.695 18 A CB 1.324 19.834 19.000 -0.817 0.000 1.290 18 A HN 0.798 nan 8.150 nan 0.000 0.419 19 T N -2.122 112.320 114.554 -0.186 0.000 2.906 19 T HA 0.915 5.286 4.350 0.036 0.000 0.295 19 T C -0.030 174.870 174.700 0.334 0.000 1.075 19 T CA -0.149 62.005 62.100 0.090 0.000 1.005 19 T CB 1.749 70.653 68.868 0.059 0.000 1.136 19 T HN 2.346 nan 8.240 nan 0.000 0.498 20 G N -0.240 108.769 108.800 0.348 0.000 2.430 20 G HA2 0.532 4.513 3.960 0.036 0.000 0.300 20 G HA3 0.532 4.513 3.960 0.036 0.000 0.300 20 G C -2.023 172.969 174.900 0.153 0.000 1.330 20 G CA -0.588 44.689 45.100 0.294 0.000 0.813 20 G HN 0.922 nan 8.290 nan 0.000 0.487 21 V N 0.384 120.361 119.914 0.104 0.000 2.495 21 V HA 0.490 4.632 4.120 0.036 0.000 0.298 21 V C 0.339 176.462 176.094 0.048 0.000 1.031 21 V CA -0.716 61.613 62.300 0.048 0.000 0.871 21 V CB 1.547 33.372 31.823 0.003 0.000 0.988 21 V HN 0.650 nan 8.190 nan 0.000 0.432 22 V N 5.962 125.884 119.914 0.014 0.000 2.529 22 V HA 0.139 4.281 4.120 0.036 0.000 0.292 22 V C 1.100 177.204 176.094 0.017 0.000 1.028 22 V CA 0.264 62.562 62.300 -0.003 0.000 1.074 22 V CB 0.719 32.529 31.823 -0.022 0.000 0.958 22 V HN 0.912 nan 8.190 nan 0.000 0.481 23 K N 3.024 123.438 120.400 0.024 0.000 2.370 23 K HA 0.358 4.699 4.320 0.036 0.000 0.194 23 K C 0.701 177.308 176.600 0.011 0.000 1.070 23 K CA 0.566 56.870 56.287 0.028 0.000 0.998 23 K CB 1.166 33.692 32.500 0.044 0.000 0.911 23 K HN 0.819 nan 8.250 nan 0.000 0.533 24 G N 1.170 109.973 108.800 0.004 0.000 2.733 24 G HA2 0.513 4.494 3.960 0.036 0.000 0.297 24 G HA3 0.513 4.494 3.960 0.036 0.000 0.297 24 G C -1.609 173.288 174.900 -0.005 0.000 1.452 24 G CA -0.697 44.401 45.100 -0.002 0.000 0.940 24 G HN -0.013 nan 8.290 nan 0.000 0.547 25 I N 1.624 122.190 120.570 -0.006 0.000 2.447 25 I HA 0.363 4.555 4.170 0.036 0.000 0.287 25 I C -1.308 174.807 176.117 -0.004 0.000 1.023 25 I CA -0.636 60.660 61.300 -0.006 0.000 1.083 25 I CB 2.425 40.421 38.000 -0.006 0.000 1.245 25 I HN 0.320 nan 8.210 nan 0.000 0.434 26 D N 7.173 127.570 120.400 -0.004 0.000 2.375 26 D HA 0.310 4.971 4.640 0.036 0.000 0.259 26 D C 0.609 176.909 176.300 -0.001 0.000 1.235 26 D CA -0.311 53.687 54.000 -0.004 0.000 0.924 26 D CB 1.296 42.092 40.800 -0.007 0.000 1.143 26 D HN 0.437 nan 8.370 nan 0.000 0.529 27 L N 1.859 123.083 121.223 0.001 0.000 2.217 27 L HA 0.005 4.366 4.340 0.036 0.000 0.211 27 L C 2.203 179.076 176.870 0.004 0.000 1.107 27 L CA 0.567 55.409 54.840 0.004 0.000 0.783 27 L CB -0.033 42.029 42.059 0.005 0.000 0.919 27 L HN 0.344 nan 8.230 nan 0.000 0.442 28 E N 0.792 120.993 120.200 0.002 0.000 2.058 28 E HA -0.226 4.145 4.350 0.036 0.000 0.194 28 E C 2.168 178.768 176.600 0.001 0.000 0.997 28 E CA 1.766 58.167 56.400 0.001 0.000 0.801 28 E CB 0.082 29.782 29.700 -0.001 0.000 0.746 28 E HN 0.473 nan 8.360 nan 0.000 0.450 29 S N -0.466 115.234 115.700 -0.001 0.000 2.603 29 S HA 0.063 4.554 4.470 0.036 0.000 0.220 29 S C 0.394 174.995 174.600 0.001 0.000 0.967 29 S CA 0.326 58.524 58.200 -0.003 0.000 0.920 29 S CB -0.069 63.126 63.200 -0.008 0.000 0.773 29 S HN 0.267 nan 8.310 nan 0.000 0.529 30 K N 0.459 120.862 120.400 0.005 0.000 3.125 30 K HA -0.097 4.244 4.320 0.036 0.000 0.268 30 K C -1.119 175.488 176.600 0.013 0.000 1.078 30 K CA 0.631 56.925 56.287 0.011 0.000 0.775 30 K CB -1.080 31.430 32.500 0.016 0.000 1.253 30 K HN 0.317 nan 8.250 nan 0.000 0.486 31 K N 0.917 121.321 120.400 0.006 0.000 2.397 31 K HA 0.429 4.770 4.320 0.036 0.000 0.253 31 K C -0.282 176.323 176.600 0.007 0.000 0.932 31 K CA -0.748 55.541 56.287 0.004 0.000 0.795 31 K CB 1.617 34.108 32.500 -0.014 0.000 1.159 31 K HN 0.004 nan 8.250 nan 0.000 0.424 32 I N 2.632 123.215 120.570 0.023 0.000 2.355 32 I HA 0.190 4.381 4.170 0.036 0.000 0.288 32 I C 0.136 176.279 176.117 0.044 0.000 0.999 32 I CA -0.521 60.786 61.300 0.012 0.000 1.163 32 I CB 1.293 39.277 38.000 -0.026 0.000 1.316 32 I HN 0.343 nan 8.210 nan 0.000 0.454 33 T N 7.734 122.300 114.554 0.020 0.000 2.749 33 T HA 0.591 4.963 4.350 0.036 0.000 0.295 33 T C 0.267 175.000 174.700 0.055 0.000 0.936 33 T CA -0.061 62.059 62.100 0.033 0.000 1.060 33 T CB 0.597 69.465 68.868 0.000 0.000 0.904 33 T HN 0.290 nan 8.240 nan 0.000 0.500 34 I N 2.513 123.167 120.570 0.139 0.000 2.498 34 I HA 0.251 4.442 4.170 0.036 0.000 0.290 34 I C 0.085 176.342 176.117 0.232 0.000 1.032 34 I CA -0.907 60.469 61.300 0.126 0.000 1.073 34 I CB 1.986 39.931 38.000 -0.092 0.000 1.251 34 I HN 0.683 nan 8.210 nan 0.000 0.426 35 H N 5.895 125.012 119.070 0.078 0.000 2.911 35 H HA 0.244 4.821 4.556 0.034 0.000 0.273 35 H C -0.496 174.908 175.328 0.127 0.000 1.157 35 H CA -0.712 55.364 56.048 0.046 0.000 1.402 35 H CB 0.198 29.967 29.762 0.012 0.000 1.463 35 H HN 0.651 nan 8.280 nan 0.000 0.475 36 H N 2.315 121.660 119.070 0.459 0.000 2.483 36 H HA 0.262 4.841 4.556 0.038 0.000 0.338 36 H C -0.395 175.152 175.328 0.365 0.000 1.152 36 H CA -1.128 55.176 56.048 0.426 0.000 1.264 36 H CB 0.757 30.846 29.762 0.545 0.000 1.510 36 H HN 0.454 nan 8.280 nan 0.000 0.530 37 D N 2.577 123.241 120.400 0.440 0.000 2.360 37 D HA 0.129 4.790 4.640 0.036 0.000 0.242 37 D C -2.147 174.394 176.300 0.401 0.000 1.184 37 D CA -1.262 52.920 54.000 0.303 0.000 0.930 37 D CB 0.447 41.356 40.800 0.182 0.000 1.161 37 D HN 0.483 nan 8.370 nan 0.000 0.447 38 P HA 0.065 nan 4.420 nan 0.000 0.265 38 P C -0.476 176.972 177.300 0.246 0.000 1.187 38 P CA 0.429 63.705 63.100 0.294 0.000 0.766 38 P CB 0.424 32.236 31.700 0.186 0.000 0.820 39 I N 1.887 122.618 120.570 0.268 0.000 2.405 39 I HA 0.249 4.441 4.170 0.036 0.000 0.280 39 I C 1.247 177.382 176.117 0.030 0.000 1.027 39 I CA -0.527 60.832 61.300 0.099 0.000 1.161 39 I CB 1.380 39.396 38.000 0.026 0.000 1.300 39 I HN 0.356 nan 8.210 nan 0.000 0.463 40 A N 4.998 127.819 122.820 0.001 0.000 1.933 40 A HA -0.145 4.197 4.320 0.036 0.000 0.218 40 A C 2.454 179.999 177.584 -0.065 0.000 1.175 40 A CA 1.934 53.964 52.037 -0.011 0.000 0.628 40 A CB -0.276 18.717 19.000 -0.011 0.000 0.814 40 A HN 0.787 nan 8.150 nan 0.000 0.444 41 A N -0.347 122.400 122.820 -0.123 0.000 1.986 41 A HA -0.034 4.307 4.320 0.036 0.000 0.220 41 A C 1.900 179.366 177.584 -0.197 0.000 1.171 41 A CA 2.276 54.215 52.037 -0.163 0.000 0.640 41 A CB -0.806 18.064 19.000 -0.217 0.000 0.811 41 A HN 1.254 nan 8.150 nan 0.000 0.451 42 V N -5.227 114.522 119.914 -0.275 0.000 3.380 42 V HA 0.333 4.475 4.120 0.036 0.000 0.307 42 V C 0.436 176.434 176.094 -0.160 0.000 1.434 42 V CA 0.376 62.465 62.300 -0.351 0.000 1.075 42 V CB -0.866 30.477 31.823 -0.799 0.000 0.954 42 V HN 0.495 nan 8.190 nan 0.000 0.444 43 N N 0.490 119.178 118.700 -0.020 0.000 2.758 43 N HA -0.181 4.580 4.740 0.036 0.000 0.248 43 N C -0.977 174.739 175.510 0.343 0.000 1.076 43 N CA 0.710 53.837 53.050 0.129 0.000 0.696 43 N CB -1.429 37.124 38.487 0.110 0.000 0.979 43 N HN 0.747 nan 8.380 nan 0.000 0.550 44 W N 0.782 122.146 121.300 0.106 0.000 2.433 44 W HA 0.510 5.191 4.660 0.034 0.000 0.315 44 W C -1.641 174.979 176.519 0.169 0.000 1.087 44 W CA -2.152 55.289 57.345 0.160 0.000 1.205 44 W CB 0.394 30.001 29.460 0.245 0.000 1.288 44 W HN 0.070 nan 8.180 nan 0.000 0.504 45 P HA 0.093 nan 4.420 nan 0.000 0.289 45 P C -0.386 177.055 177.300 0.234 0.000 1.299 45 P CA -0.410 62.819 63.100 0.216 0.000 0.766 45 P CB 0.807 32.574 31.700 0.111 0.000 1.226 46 E N 0.186 120.478 120.200 0.152 0.000 2.465 46 E HA 0.207 4.578 4.350 0.036 0.000 0.260 46 E C -0.468 176.042 176.600 -0.151 0.000 0.980 46 E CA 0.246 56.695 56.400 0.082 0.000 0.927 46 E CB -0.116 29.691 29.700 0.178 0.000 0.934 46 E HN 0.283 nan 8.360 nan 0.000 0.459 47 M N 2.027 121.299 119.600 -0.545 0.000 2.631 47 M HA 0.320 4.822 4.480 0.036 0.000 0.288 47 M C -0.875 175.033 176.300 -0.654 0.000 1.260 47 M CA -0.920 54.031 55.300 -0.583 0.000 0.842 47 M CB 2.869 35.174 32.600 -0.491 0.000 1.743 47 M HN 0.378 nan 8.290 nan 0.000 0.461 48 T N 2.581 116.847 114.554 -0.479 0.000 2.767 48 T HA 0.760 5.131 4.350 0.036 0.000 0.284 48 T C -0.576 174.014 174.700 -0.182 0.000 0.973 48 T CA -0.429 61.498 62.100 -0.288 0.000 0.996 48 T CB 0.500 69.203 68.868 -0.276 0.000 0.927 48 T HN 0.491 nan 8.240 nan 0.000 0.456 49 M N 2.181 121.741 119.600 -0.068 0.000 2.531 49 M HA 0.474 4.976 4.480 0.036 0.000 0.286 49 M C -0.464 175.677 176.300 -0.265 0.000 1.232 49 M CA -0.939 54.220 55.300 -0.235 0.000 0.877 49 M CB 2.837 35.182 32.600 -0.424 0.000 1.726 49 M HN 0.268 nan 8.290 nan 0.000 0.463 50 R N 1.060 121.347 120.500 -0.354 0.000 2.297 50 R HA 0.614 4.975 4.340 0.036 0.000 0.308 50 R C -1.593 174.422 176.300 -0.475 0.000 1.029 50 R CA -0.160 55.787 56.100 -0.255 0.000 0.929 50 R CB 0.894 31.104 30.300 -0.150 0.000 1.046 50 R HN 0.415 nan 8.270 nan 0.000 0.461 51 F N 0.292 120.167 119.950 -0.124 0.000 2.458 51 F HA 0.253 4.797 4.527 0.029 0.000 0.336 51 F C 0.666 176.427 175.800 -0.065 0.000 1.114 51 F CA -0.580 57.347 58.000 -0.122 0.000 0.987 51 F CB 2.105 40.975 39.000 -0.217 0.000 1.130 51 F HN 0.275 nan 8.300 nan 0.000 0.458 52 T N 4.882 119.509 114.554 0.121 0.000 2.771 52 T HA 0.463 4.834 4.350 0.036 0.000 0.291 52 T C 0.228 174.986 174.700 0.096 0.000 0.954 52 T CA -0.367 61.780 62.100 0.078 0.000 1.045 52 T CB 0.295 69.196 68.868 0.054 0.000 0.917 52 T HN 0.283 nan 8.240 nan 0.000 0.484 53 I N 4.028 124.638 120.570 0.066 0.000 2.496 53 I HA 0.228 4.419 4.170 0.036 0.000 0.285 53 I C 1.337 177.485 176.117 0.053 0.000 1.080 53 I CA -0.373 60.963 61.300 0.059 0.000 1.404 53 I CB 0.761 38.784 38.000 0.039 0.000 1.403 53 I HN 0.653 nan 8.210 nan 0.000 0.539 54 T N 2.557 117.145 114.554 0.057 0.000 2.948 54 T HA 0.422 4.793 4.350 0.036 0.000 0.285 54 T C -1.974 172.749 174.700 0.038 0.000 1.019 54 T CA -1.939 60.189 62.100 0.047 0.000 1.013 54 T CB 1.745 70.645 68.868 0.053 0.000 1.117 54 T HN 0.265 nan 8.240 nan 0.000 0.533 55 P HA -0.023 nan 4.420 nan 0.000 0.219 55 P C 1.345 178.661 177.300 0.027 0.000 1.146 55 P CA 0.808 63.923 63.100 0.026 0.000 0.808 55 P CB 0.105 31.818 31.700 0.021 0.000 0.779 56 Q N -1.479 118.339 119.800 0.031 0.000 2.360 56 Q HA 0.081 4.443 4.340 0.036 0.000 0.202 56 Q C 0.299 176.322 176.000 0.037 0.000 0.915 56 Q CA 0.524 56.346 55.803 0.031 0.000 0.943 56 Q CB -0.688 28.068 28.738 0.029 0.000 1.064 56 Q HN 0.219 nan 8.270 nan 0.000 0.511 57 T N 2.555 117.135 114.554 0.044 0.000 2.908 57 T HA 0.012 4.383 4.350 0.036 0.000 0.301 57 T C 0.399 175.124 174.700 0.042 0.000 1.019 57 T CA 0.378 62.510 62.100 0.053 0.000 1.152 57 T CB 0.490 69.394 68.868 0.059 0.000 0.966 57 T HN -0.021 nan 8.240 nan 0.000 0.540 58 K N 4.530 124.957 120.400 0.044 0.000 2.171 58 K HA 0.180 4.521 4.320 0.036 0.000 0.274 58 K C 0.010 176.632 176.600 0.036 0.000 1.110 58 K CA -0.235 56.073 56.287 0.035 0.000 0.952 58 K CB 0.230 32.750 32.500 0.032 0.000 1.309 58 K HN 0.382 nan 8.250 nan 0.000 0.414 59 M N 1.524 121.142 119.600 0.029 0.000 2.216 59 M HA 0.192 4.694 4.480 0.036 0.000 0.356 59 M C 0.243 176.556 176.300 0.021 0.000 1.205 59 M CA 0.005 55.320 55.300 0.025 0.000 1.122 59 M CB 1.301 33.913 32.600 0.021 0.000 1.571 59 M HN 0.325 nan 8.290 nan 0.000 0.464 60 S N 1.060 116.771 115.700 0.020 0.000 2.739 60 S HA 0.412 4.903 4.470 0.036 0.000 0.306 60 S C -0.403 174.204 174.600 0.012 0.000 1.115 60 S CA -0.986 57.224 58.200 0.016 0.000 0.985 60 S CB 1.395 64.607 63.200 0.019 0.000 1.133 60 S HN 0.469 nan 8.310 nan 0.000 0.541 61 E N 2.201 122.408 120.200 0.010 0.000 2.220 61 E HA 0.199 4.570 4.350 0.036 0.000 0.272 61 E C -0.292 176.312 176.600 0.007 0.000 1.099 61 E CA 0.176 56.580 56.400 0.007 0.000 0.907 61 E CB -0.175 29.529 29.700 0.007 0.000 1.022 61 E HN 0.514 nan 8.360 nan 0.000 0.428 62 I N -0.354 120.218 120.570 0.003 0.000 2.892 62 I HA 0.607 4.798 4.170 0.036 0.000 0.306 62 I C -0.478 175.638 176.117 -0.002 0.000 1.078 62 I CA -1.173 60.127 61.300 0.000 0.000 1.032 62 I CB 2.293 40.289 38.000 -0.006 0.000 1.229 62 I HN 0.215 nan 8.210 nan 0.000 0.435 63 K N 1.487 121.886 120.400 -0.002 0.000 2.509 63 K HA 0.504 4.845 4.320 0.036 0.000 0.266 63 K C -0.969 175.630 176.600 -0.002 0.000 0.987 63 K CA -0.708 55.578 56.287 -0.002 0.000 0.868 63 K CB 1.701 34.201 32.500 0.001 0.000 1.421 63 K HN 0.597 nan 8.250 nan 0.000 0.444 64 T N 0.948 115.501 114.554 -0.001 0.000 2.905 64 T HA 0.224 4.595 4.350 0.036 0.000 0.299 64 T C 1.205 175.907 174.700 0.003 0.000 1.024 64 T CA 1.746 63.847 62.100 0.001 0.000 1.151 64 T CB 0.159 69.028 68.868 0.002 0.000 0.987 64 T HN 0.976 nan 8.240 nan 0.000 0.535 65 G N 3.220 112.023 108.800 0.005 0.000 2.217 65 G HA2 -0.212 3.769 3.960 0.036 0.000 0.246 65 G HA3 -0.212 3.769 3.960 0.036 0.000 0.246 65 G C -0.062 174.841 174.900 0.006 0.000 0.990 65 G CA -0.198 44.905 45.100 0.005 0.000 0.627 65 G HN 0.697 nan 8.290 nan 0.000 0.522 66 D N 0.942 121.345 120.400 0.006 0.000 2.424 66 D HA 0.417 5.079 4.640 0.036 0.000 0.244 66 D C 0.707 177.017 176.300 0.016 0.000 1.134 66 D CA 0.229 54.234 54.000 0.009 0.000 0.881 66 D CB 1.163 41.967 40.800 0.007 0.000 1.191 66 D HN 0.272 nan 8.370 nan 0.000 0.445 67 K N 2.089 122.502 120.400 0.022 0.000 2.349 67 K HA 0.292 4.633 4.320 0.036 0.000 0.288 67 K C -0.883 175.748 176.600 0.052 0.000 1.058 67 K CA -0.492 55.817 56.287 0.036 0.000 0.953 67 K CB 0.347 32.864 32.500 0.028 0.000 0.997 67 K HN 0.229 nan 8.250 nan 0.000 0.477 68 V N 0.822 120.788 119.914 0.087 0.000 2.960 68 V HA 0.946 5.088 4.120 0.036 0.000 0.315 68 V C -0.637 175.577 176.094 0.200 0.000 1.087 68 V CA -1.105 61.267 62.300 0.119 0.000 0.982 68 V CB 1.681 33.554 31.823 0.085 0.000 1.039 68 V HN 0.767 nan 8.190 nan 0.000 0.437 69 A N 3.444 126.370 122.820 0.177 0.000 2.331 69 A HA 1.008 5.350 4.320 0.036 0.000 0.320 69 A C -0.834 176.884 177.584 0.223 0.000 1.138 69 A CA -0.564 51.556 52.037 0.138 0.000 0.790 69 A CB 0.946 19.971 19.000 0.043 0.000 1.206 69 A HN 1.816 nan 8.150 nan 0.000 0.470 70 F N 0.388 120.317 119.950 -0.034 0.000 2.645 70 F HA 0.726 5.266 4.527 0.021 0.000 0.310 70 F C -0.944 174.856 175.800 0.000 0.000 1.102 70 F CA -1.212 56.765 58.000 -0.038 0.000 0.952 70 F CB 1.548 40.483 39.000 -0.108 0.000 1.326 70 F HN 0.357 nan 8.300 nan 0.000 0.456 71 N N 1.549 120.327 118.700 0.130 0.000 2.284 71 N HA 0.617 5.378 4.740 0.036 0.000 0.300 71 N C -1.607 174.053 175.510 0.249 0.000 1.047 71 N CA -0.379 52.694 53.050 0.039 0.000 0.821 71 N CB 2.622 41.099 38.487 -0.016 0.000 1.337 71 N HN 0.797 nan 8.380 nan 0.000 0.482 72 F N -0.988 118.978 119.950 0.027 0.000 2.643 72 F HA 0.798 5.337 4.527 0.021 0.000 0.314 72 F C -0.769 175.074 175.800 0.071 0.000 1.096 72 F CA -1.209 56.867 58.000 0.126 0.000 0.953 72 F CB 0.854 40.045 39.000 0.319 0.000 1.345 72 F HN 0.155 nan 8.300 nan 0.000 0.468 73 V N -0.434 119.615 119.914 0.225 0.000 2.769 73 V HA 0.561 4.703 4.120 0.036 0.000 0.312 73 V C -1.054 175.201 176.094 0.268 0.000 1.061 73 V CA -0.881 61.471 62.300 0.088 0.000 0.931 73 V CB 1.685 33.537 31.823 0.048 0.000 1.010 73 V HN 0.941 nan 8.190 nan 0.000 0.433 74 Q N 3.132 123.036 119.800 0.175 0.000 2.314 74 Q HA 0.518 4.879 4.340 0.036 0.000 0.257 74 Q C -0.890 175.190 176.000 0.133 0.000 0.975 74 Q CA -0.065 55.868 55.803 0.217 0.000 0.933 74 Q CB 1.221 30.067 28.738 0.181 0.000 1.195 74 Q HN 0.773 nan 8.270 nan 0.000 0.426 75 Q N 1.385 121.264 119.800 0.132 0.000 2.263 75 Q HA 0.400 4.762 4.340 0.036 0.000 0.266 75 Q C 0.037 176.081 176.000 0.074 0.000 1.002 75 Q CA -0.093 55.763 55.803 0.088 0.000 0.790 75 Q CB 2.234 31.019 28.738 0.079 0.000 1.272 75 Q HN 0.905 nan 8.270 nan 0.000 0.435 76 G N 3.312 112.147 108.800 0.058 0.000 2.574 76 G HA2 -0.390 3.592 3.960 0.036 0.000 0.286 76 G HA3 -0.390 3.592 3.960 0.036 0.000 0.286 76 G C 0.059 174.990 174.900 0.051 0.000 1.212 76 G CA 0.527 45.654 45.100 0.046 0.000 0.979 76 G HN 0.773 nan 8.290 nan 0.000 0.557 77 N N 0.507 119.229 118.700 0.036 0.000 2.295 77 N HA 0.452 5.214 4.740 0.036 0.000 0.221 77 N C 0.043 175.564 175.510 0.019 0.000 1.129 77 N CA -0.188 52.878 53.050 0.028 0.000 0.836 77 N CB 0.185 38.678 38.487 0.010 0.000 1.040 77 N HN 0.389 nan 8.380 nan 0.000 0.494 78 L N -0.216 121.031 121.223 0.041 0.000 2.341 78 L HA 0.501 4.863 4.340 0.036 0.000 0.267 78 L C -0.343 176.578 176.870 0.086 0.000 1.009 78 L CA -0.915 53.944 54.840 0.032 0.000 0.819 78 L CB 2.068 44.148 42.059 0.035 0.000 1.323 78 L HN -0.105 nan 8.230 nan 0.000 0.425 79 S N 2.941 118.669 115.700 0.047 0.000 2.474 79 S HA 0.507 4.999 4.470 0.036 0.000 0.320 79 S C -0.321 174.435 174.600 0.260 0.000 1.067 79 S CA -0.562 57.743 58.200 0.176 0.000 1.127 79 S CB 0.307 63.416 63.200 -0.152 0.000 0.971 79 S HN 0.315 nan 8.310 nan 0.000 0.472 80 L N 3.946 125.357 121.223 0.313 0.000 2.278 80 L HA 0.360 4.721 4.340 0.036 0.000 0.287 80 L C -0.047 177.017 176.870 0.323 0.000 1.072 80 L CA -0.533 54.458 54.840 0.252 0.000 0.819 80 L CB 0.396 42.559 42.059 0.174 0.000 1.176 80 L HN 0.432 nan 8.230 nan 0.000 0.435 81 L N 4.243 125.632 121.223 0.276 0.000 2.455 81 L HA 0.017 4.378 4.340 0.036 0.000 0.272 81 L C 1.248 178.231 176.870 0.188 0.000 1.174 81 L CA -0.100 54.899 54.840 0.264 0.000 0.869 81 L CB 0.864 43.028 42.059 0.174 0.000 1.130 81 L HN 0.704 nan 8.230 nan 0.000 0.474 82 Q N 1.995 121.906 119.800 0.185 0.000 2.226 82 Q HA 0.068 4.429 4.340 0.036 0.000 0.199 82 Q C -0.314 175.741 176.000 0.091 0.000 0.945 82 Q CA 0.743 56.612 55.803 0.111 0.000 0.861 82 Q CB 0.243 29.028 28.738 0.078 0.000 0.953 82 Q HN 0.882 nan 8.270 nan 0.000 0.490 83 D N -1.518 118.949 120.400 0.111 0.000 2.654 83 D HA 0.586 5.247 4.640 0.036 0.000 0.231 83 D C -1.125 175.251 176.300 0.126 0.000 1.239 83 D CA -0.595 53.459 54.000 0.090 0.000 0.790 83 D CB 1.599 42.435 40.800 0.060 0.000 1.480 83 D HN 0.005 nan 8.370 nan 0.000 0.442 84 I N -0.079 120.547 120.570 0.093 0.000 2.680 84 I HA 0.551 4.742 4.170 0.036 0.000 0.291 84 I C -2.120 174.033 176.117 0.061 0.000 1.244 84 I CA -0.456 60.903 61.300 0.098 0.000 1.042 84 I CB 1.518 39.538 38.000 0.035 0.000 1.277 84 I HN 0.760 nan 8.210 nan 0.000 0.423 85 K N 5.535 125.977 120.400 0.069 0.000 2.568 85 K HA 0.541 4.883 4.320 0.036 0.000 0.273 85 K C -1.729 174.900 176.600 0.048 0.000 0.951 85 K CA -0.947 55.367 56.287 0.045 0.000 0.854 85 K CB 1.857 34.379 32.500 0.038 0.000 1.424 85 K HN 0.225 nan 8.250 nan 0.000 0.427 86 V N 2.103 122.036 119.914 0.033 0.000 2.617 86 V HA -0.065 4.076 4.120 0.036 0.000 0.304 86 V C 1.125 177.239 176.094 0.034 0.000 1.040 86 V CA 0.609 62.928 62.300 0.031 0.000 1.149 86 V CB 1.070 32.905 31.823 0.021 0.000 0.914 86 V HN 1.007 nan 8.190 nan 0.000 0.487 87 S N 3.246 118.969 115.700 0.038 0.000 2.398 87 S HA 0.328 4.820 4.470 0.036 0.000 0.220 87 S C 0.607 175.220 174.600 0.022 0.000 1.046 87 S CA 1.297 59.517 58.200 0.032 0.000 0.953 87 S CB 0.196 63.421 63.200 0.041 0.000 0.856 87 S HN 1.195 nan 8.310 nan 0.000 0.506 88 Q N 0.000 119.813 119.800 0.021 0.000 2.315 88 Q HA 0.000 4.361 4.340 0.036 0.000 0.214 88 Q CA 0.000 nan 55.803 nan 0.000 1.022 88 Q CB 0.000 nan 28.738 nan 0.000 1.108 88 Q HN 0.000 nan 8.270 nan 0.000 0.481