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 3jvf_1_B DATA FIRST_RESID 25 DATA SEQUENCE MKLDIGIINE NQRVSMSRNI ESRSTSPWNY TVTWDPNRYP SEVVQAQcRN DATA SEQUENCE LGcINAQGKE DISMNSVPIQ QETLVVRRKH QGCSVSFQLE KVLVTVGcTc DATA SEQUENCE VTPV 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.288 176.300 -0.021 0.000 1.140 25 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 25 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 26 K N 1.899 122.293 120.400 -0.011 0.000 2.292 26 K HA 0.743 5.063 4.320 -0.000 0.000 0.257 26 K C -1.398 175.207 176.600 0.008 0.000 0.940 26 K CA -0.582 55.702 56.287 -0.005 0.000 0.811 26 K CB 2.504 35.001 32.500 -0.006 0.000 1.120 26 K HN 0.682 nan 8.250 nan 0.000 0.428 27 L N 3.693 124.930 121.223 0.023 0.000 2.282 27 L HA 0.276 4.616 4.340 -0.000 0.000 0.288 27 L C -0.644 176.241 176.870 0.025 0.000 1.033 27 L CA -0.676 54.182 54.840 0.031 0.000 0.807 27 L CB 1.249 43.341 42.059 0.055 0.000 1.209 27 L HN 0.694 nan 8.230 nan 0.000 0.423 28 D N 4.181 124.589 120.400 0.013 0.000 2.401 28 D HA 0.044 4.684 4.640 -0.000 0.000 0.254 28 D C 1.298 177.593 176.300 -0.008 0.000 1.192 28 D CA 0.194 54.197 54.000 0.005 0.000 0.885 28 D CB 0.919 41.720 40.800 0.003 0.000 1.147 28 D HN 0.476 nan 8.370 nan 0.000 0.478 29 I N 2.427 122.987 120.570 -0.016 0.000 2.530 29 I HA -0.086 4.084 4.170 -0.000 0.000 0.257 29 I C 1.636 177.723 176.117 -0.050 0.000 1.179 29 I CA 0.455 61.726 61.300 -0.049 0.000 1.440 29 I CB -0.585 37.387 38.000 -0.046 0.000 1.087 29 I HN 0.387 nan 8.210 nan 0.000 0.440 30 G N 2.119 110.904 108.800 -0.025 0.000 2.432 30 G HA2 0.473 4.433 3.960 -0.000 0.000 0.239 30 G HA3 0.473 4.433 3.960 -0.000 0.000 0.239 30 G C -0.509 174.385 174.900 -0.010 0.000 1.291 30 G CA -0.052 45.039 45.100 -0.016 0.000 0.863 30 G HN 0.200 nan 8.290 nan 0.000 0.560 31 I N 0.796 121.366 120.570 -0.001 0.000 2.827 31 I HA 0.471 4.641 4.170 -0.000 0.000 0.298 31 I C -0.637 175.492 176.117 0.019 0.000 1.235 31 I CA -0.681 60.628 61.300 0.015 0.000 1.021 31 I CB 2.522 40.541 38.000 0.031 0.000 1.259 31 I HN 0.269 nan 8.210 nan 0.000 0.427 32 I N 3.803 124.386 120.570 0.021 0.000 2.802 32 I HA 0.326 4.496 4.170 -0.000 0.000 0.298 32 I C -1.196 174.933 176.117 0.020 0.000 1.176 32 I CA -0.672 60.639 61.300 0.019 0.000 1.025 32 I CB 2.688 40.696 38.000 0.013 0.000 1.243 32 I HN 0.628 nan 8.210 nan 0.000 0.424 33 N N 2.396 121.107 118.700 0.018 0.000 2.443 33 N HA 0.400 5.140 4.740 -0.000 0.000 0.269 33 N C -0.208 175.309 175.510 0.012 0.000 0.985 33 N CA -0.467 52.593 53.050 0.016 0.000 0.921 33 N CB 1.979 40.475 38.487 0.017 0.000 1.195 33 N HN 0.717 nan 8.380 nan 0.000 0.492 34 E N 0.806 121.013 120.200 0.011 0.000 2.444 34 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 34 E C 1.006 177.611 176.600 0.008 0.000 1.041 34 E CA 0.428 56.833 56.400 0.009 0.000 0.883 34 E CB -1.041 28.664 29.700 0.008 0.000 1.024 34 E HN 0.879 nan 8.360 nan 0.000 0.470 35 N N 0.632 119.337 118.700 0.008 0.000 2.234 35 N HA 0.062 4.802 4.740 -0.000 0.000 0.227 35 N C 0.827 176.341 175.510 0.006 0.000 1.151 35 N CA -0.345 52.709 53.050 0.007 0.000 0.865 35 N CB 0.107 38.598 38.487 0.007 0.000 1.066 35 N HN 0.179 nan 8.380 nan 0.000 0.515 36 Q N 0.581 120.385 119.800 0.007 0.000 2.308 36 Q HA -0.021 4.318 4.340 -0.000 0.000 0.313 36 Q C 1.231 177.234 176.000 0.005 0.000 1.075 36 Q CA 0.238 56.044 55.803 0.006 0.000 0.995 36 Q CB 0.742 29.483 28.738 0.006 0.000 1.107 36 Q HN 0.646 nan 8.270 nan 0.000 0.380 37 R N 2.283 122.786 120.500 0.005 0.000 2.080 37 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 37 R C 0.656 176.960 176.300 0.006 0.000 1.137 37 R CA 1.507 57.610 56.100 0.006 0.000 0.943 37 R CB 0.078 30.381 30.300 0.005 0.000 0.846 37 R HN 0.516 nan 8.270 nan 0.000 0.431 38 V N 0.359 120.276 119.914 0.006 0.000 4.654 38 V HA -0.295 3.825 4.120 -0.000 0.000 0.261 38 V C 0.032 176.130 176.094 0.007 0.000 0.471 38 V CA 1.214 63.518 62.300 0.006 0.000 0.802 38 V CB -2.468 29.358 31.823 0.006 0.000 0.768 38 V HN 0.693 nan 8.190 nan 0.000 1.286 39 S N -1.662 114.043 115.700 0.008 0.000 2.911 39 S HA 0.921 5.390 4.470 -0.000 0.000 0.319 39 S C -0.758 173.849 174.600 0.011 0.000 1.154 39 S CA -1.064 57.142 58.200 0.010 0.000 0.857 39 S CB 2.502 65.709 63.200 0.012 0.000 1.279 39 S HN 0.129 nan 8.310 nan 0.000 0.593 40 M N 2.059 121.667 119.600 0.014 0.000 2.227 40 M HA 0.604 5.083 4.480 -0.000 0.000 0.335 40 M C 0.441 176.754 176.300 0.021 0.000 1.053 40 M CA -0.394 54.915 55.300 0.015 0.000 0.973 40 M CB 0.766 33.374 32.600 0.014 0.000 1.623 40 M HN 1.065 nan 8.290 nan 0.000 0.434 41 S N 4.436 120.149 115.700 0.022 0.000 2.652 41 S HA 0.824 5.294 4.470 -0.000 0.000 0.270 41 S C 0.080 174.701 174.600 0.036 0.000 1.243 41 S CA -0.562 57.657 58.200 0.032 0.000 0.999 41 S CB 0.836 64.053 63.200 0.027 0.000 0.973 41 S HN 0.633 nan 8.310 nan 0.000 0.544 42 R N 0.886 121.417 120.500 0.052 0.000 2.604 42 R HA 0.322 4.662 4.340 -0.000 0.000 0.281 42 R C -1.516 174.817 176.300 0.056 0.000 1.020 42 R CA -0.847 55.281 56.100 0.047 0.000 0.899 42 R CB 0.871 31.199 30.300 0.047 0.000 1.205 42 R HN 0.607 nan 8.270 nan 0.000 0.450 43 N N 2.373 121.091 118.700 0.030 0.000 3.111 43 N HA 0.069 4.809 4.740 -0.000 0.000 0.302 43 N C 1.020 176.512 175.510 -0.030 0.000 1.317 43 N CA -0.137 52.922 53.050 0.016 0.000 1.151 43 N CB -0.016 38.472 38.487 0.002 0.000 1.456 43 N HN 0.601 nan 8.380 nan 0.000 0.547 44 I N -2.620 117.943 120.570 -0.012 0.000 3.605 44 I HA 0.051 4.220 4.170 -0.000 0.000 0.301 44 I C 0.466 176.383 176.117 -0.334 0.000 1.267 44 I CA 0.375 61.629 61.300 -0.076 0.000 1.236 44 I CB -0.005 38.023 38.000 0.047 0.000 1.010 44 I HN 0.044 nan 8.210 nan 0.000 0.491 45 E N 1.421 121.367 120.200 -0.423 0.000 2.107 45 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 45 E C 1.987 178.062 176.600 -0.876 0.000 0.982 45 E CA 1.356 57.145 56.400 -1.018 0.000 0.809 45 E CB -0.007 29.259 29.700 -0.723 0.000 0.756 45 E HN 0.480 nan 8.360 nan 0.000 0.459 46 S N -0.289 115.138 115.700 -0.455 0.000 2.505 46 S HA 0.160 4.630 4.470 -0.000 0.000 0.216 46 S C 1.440 175.906 174.600 -0.222 0.000 1.018 46 S CA -0.209 57.803 58.200 -0.315 0.000 0.911 46 S CB 0.308 63.383 63.200 -0.207 0.000 0.818 46 S HN 0.073 nan 8.310 nan 0.000 0.497 47 R N 1.478 121.858 120.500 -0.199 0.000 2.307 47 R HA 0.209 4.549 4.340 -0.000 0.000 0.199 47 R C 0.871 177.107 176.300 -0.107 0.000 1.000 47 R CA 0.033 56.061 56.100 -0.121 0.000 1.023 47 R CB 0.088 30.340 30.300 -0.079 0.000 0.908 47 R HN 0.126 nan 8.270 nan 0.000 0.473 48 S N -0.089 115.509 115.700 -0.169 0.000 2.592 48 S HA 0.011 4.481 4.470 -0.000 0.000 0.271 48 S C 1.545 176.122 174.600 -0.037 0.000 1.326 48 S CA -0.346 57.809 58.200 -0.074 0.000 1.024 48 S CB 1.273 64.443 63.200 -0.051 0.000 0.921 48 S HN 0.364 nan 8.310 nan 0.000 0.527 49 T N 0.268 114.832 114.554 0.018 0.000 3.035 49 T HA 0.025 4.375 4.350 -0.000 0.000 0.268 49 T C 0.679 175.402 174.700 0.039 0.000 1.109 49 T CA 0.738 62.850 62.100 0.019 0.000 1.119 49 T CB -0.416 68.469 68.868 0.027 0.000 0.900 49 T HN 0.590 nan 8.240 nan 0.000 0.503 50 S N 1.758 117.511 115.700 0.088 0.000 2.080 50 S HA 0.543 5.013 4.470 -0.000 0.000 0.162 50 S C -3.092 171.633 174.600 0.209 0.000 1.618 50 S CA -1.558 56.722 58.200 0.133 0.000 1.200 50 S CB 0.914 64.207 63.200 0.156 0.000 1.135 50 S HN 0.211 nan 8.310 nan 0.000 0.455 51 P HA 0.519 nan 4.420 nan 0.000 0.274 51 P C -0.583 176.740 177.300 0.038 0.000 1.246 51 P CA -0.360 62.656 63.100 -0.141 0.000 0.795 51 P CB 0.340 31.922 31.700 -0.197 0.000 1.006 52 W N 0.290 121.506 121.300 -0.141 0.000 3.047 52 W HA 0.638 5.298 4.660 -0.000 0.000 0.341 52 W C -1.285 175.066 176.519 -0.279 0.000 1.225 52 W CA -0.701 56.533 57.345 -0.185 0.000 1.150 52 W CB 0.418 29.757 29.460 -0.202 0.000 1.470 52 W HN 0.289 nan 8.180 nan 0.000 0.578 53 N N -0.086 118.596 118.700 -0.030 0.000 2.381 53 N HA 0.498 5.238 4.740 -0.000 0.000 0.294 53 N C -1.782 173.692 175.510 -0.061 0.000 1.216 53 N CA -0.977 51.985 53.050 -0.147 0.000 0.803 53 N CB 1.263 39.714 38.487 -0.059 0.000 1.372 53 N HN 0.492 nan 8.380 nan 0.000 0.500 54 Y N -0.796 119.599 120.300 0.159 0.000 2.419 54 Y HA 0.588 5.138 4.550 -0.000 0.000 0.328 54 Y C 0.283 176.234 175.900 0.086 0.000 1.162 54 Y CA -0.416 57.771 58.100 0.144 0.000 1.174 54 Y CB 1.985 40.524 38.460 0.133 0.000 1.228 54 Y HN 0.434 nan 8.280 nan 0.000 0.473 55 T N 1.759 116.466 114.554 0.254 0.000 2.928 55 T HA 0.350 4.700 4.350 -0.000 0.000 0.296 55 T C -1.140 173.635 174.700 0.125 0.000 1.000 55 T CA -0.694 61.496 62.100 0.150 0.000 0.989 55 T CB 1.168 70.104 68.868 0.114 0.000 1.005 55 T HN 0.287 nan 8.240 nan 0.000 0.442 56 V N 4.583 124.556 119.914 0.099 0.000 2.322 56 V HA 0.258 4.378 4.120 -0.000 0.000 0.258 56 V C 1.153 177.316 176.094 0.114 0.000 1.074 56 V CA -0.676 61.676 62.300 0.087 0.000 0.909 56 V CB 0.010 31.872 31.823 0.064 0.000 1.090 56 V HN 1.074 nan 8.190 nan 0.000 0.486 57 T N 2.070 116.688 114.554 0.107 0.000 2.870 57 T HA 0.284 4.634 4.350 -0.000 0.000 0.300 57 T C -0.814 173.995 174.700 0.182 0.000 0.989 57 T CA -0.405 61.767 62.100 0.120 0.000 1.139 57 T CB 0.543 69.451 68.868 0.067 0.000 0.920 57 T HN 0.662 nan 8.240 nan 0.000 0.537 58 W N 3.946 125.245 121.300 -0.001 0.000 2.619 58 W HA 0.553 5.212 4.660 -0.000 0.000 0.327 58 W C -1.714 174.805 176.519 0.000 0.000 1.027 58 W CA -0.827 56.515 57.345 -0.006 0.000 1.233 58 W CB 1.468 30.925 29.460 -0.004 0.000 1.370 58 W HN 0.749 nan 8.180 nan 0.000 0.453 59 D N 7.356 127.332 120.400 -0.706 0.000 2.593 59 D HA 0.391 5.031 4.640 -0.000 0.000 0.251 59 D C -1.954 173.783 176.300 -0.938 0.000 1.140 59 D CA -2.437 51.097 54.000 -0.777 0.000 0.855 59 D CB 3.082 43.677 40.800 -0.342 0.000 1.267 59 D HN 0.115 nan 8.370 nan 0.000 0.532 60 P HA 0.062 nan 4.420 nan 0.000 0.229 60 P C 0.673 177.813 177.300 -0.268 0.000 1.160 60 P CA 0.408 63.153 63.100 -0.591 0.000 0.777 60 P CB 0.439 31.867 31.700 -0.454 0.000 0.814 61 N N -0.140 118.416 118.700 -0.240 0.000 2.412 61 N HA 0.011 4.751 4.740 -0.000 0.000 0.184 61 N C 0.666 176.125 175.510 -0.084 0.000 1.101 61 N CA 0.388 53.378 53.050 -0.099 0.000 0.881 61 N CB 0.073 38.539 38.487 -0.036 0.000 0.969 61 N HN 0.317 nan 8.380 nan 0.000 0.459 62 R N -1.015 119.415 120.500 -0.118 0.000 2.854 62 R HA 0.389 4.729 4.340 -0.000 0.000 0.271 62 R C -1.364 174.927 176.300 -0.014 0.000 0.996 62 R CA -0.838 55.226 56.100 -0.059 0.000 0.961 62 R CB 0.476 30.739 30.300 -0.062 0.000 1.182 62 R HN -0.089 nan 8.270 nan 0.000 0.479 63 Y N 2.380 122.619 120.300 -0.102 0.000 2.328 63 Y HA 0.559 5.108 4.550 -0.000 0.000 0.337 63 Y C -2.555 173.315 175.900 -0.049 0.000 0.966 63 Y CA -2.503 55.549 58.100 -0.079 0.000 1.136 63 Y CB 1.973 40.375 38.460 -0.096 0.000 1.170 63 Y HN 0.644 nan 8.280 nan 0.000 0.470 64 P HA 0.278 nan 4.420 nan 0.000 0.279 64 P C 0.185 177.340 177.300 -0.242 0.000 1.252 64 P CA -0.262 62.402 63.100 -0.727 0.000 0.811 64 P CB 1.652 32.951 31.700 -0.668 0.000 1.035 65 S N -0.030 115.607 115.700 -0.105 0.000 2.365 65 S HA -0.185 4.285 4.470 -0.000 0.000 0.221 65 S C 0.391 175.002 174.600 0.017 0.000 1.037 65 S CA 1.560 59.734 58.200 -0.043 0.000 1.060 65 S CB -0.865 62.444 63.200 0.182 0.000 0.974 65 S HN 0.588 nan 8.310 nan 0.000 0.427 66 E N 0.687 120.944 120.200 0.094 0.000 2.290 66 E HA 0.439 4.788 4.350 -0.000 0.000 0.277 66 E C -1.204 175.396 176.600 -0.001 0.000 1.035 66 E CA -0.016 56.444 56.400 0.100 0.000 0.873 66 E CB 1.129 30.881 29.700 0.087 0.000 1.029 66 E HN -0.022 nan 8.360 nan 0.000 0.419 67 V N 4.753 124.675 119.914 0.013 0.000 2.482 67 V HA 0.187 4.306 4.120 -0.000 0.000 0.295 67 V C -0.613 175.489 176.094 0.012 0.000 1.026 67 V CA -0.865 61.427 62.300 -0.014 0.000 0.856 67 V CB 1.896 33.702 31.823 -0.029 0.000 1.001 67 V HN 0.442 nan 8.190 nan 0.000 0.424 68 V N 5.986 125.898 119.914 -0.003 0.000 2.555 68 V HA 0.353 4.473 4.120 -0.000 0.000 0.286 68 V C 0.090 176.219 176.094 0.058 0.000 1.044 68 V CA -0.244 62.068 62.300 0.019 0.000 1.026 68 V CB 1.161 32.950 31.823 -0.057 0.000 0.981 68 V HN 0.777 nan 8.190 nan 0.000 0.480 69 Q N 2.661 122.531 119.800 0.116 0.000 2.365 69 Q HA 0.768 5.107 4.340 -0.000 0.000 0.269 69 Q C -0.512 175.611 176.000 0.205 0.000 1.061 69 Q CA -0.533 55.341 55.803 0.119 0.000 0.816 69 Q CB 2.780 31.561 28.738 0.072 0.000 1.325 69 Q HN 0.845 nan 8.270 nan 0.000 0.446 70 A N 1.989 124.902 122.820 0.155 0.000 2.355 70 A HA 0.716 5.035 4.320 -0.000 0.000 0.324 70 A C -1.093 176.510 177.584 0.032 0.000 1.117 70 A CA -0.548 51.564 52.037 0.125 0.000 0.785 70 A CB 1.233 20.227 19.000 -0.011 0.000 1.254 70 A HN 0.631 nan 8.150 nan 0.000 0.453 71 Q N 0.126 119.965 119.800 0.066 0.000 2.372 71 Q HA 0.491 4.831 4.340 -0.000 0.000 0.273 71 Q C -1.092 174.963 176.000 0.092 0.000 1.078 71 Q CA -0.406 55.427 55.803 0.050 0.000 0.806 71 Q CB 1.596 30.362 28.738 0.046 0.000 1.332 71 Q HN 0.679 nan 8.270 nan 0.000 0.435 72 c N 1.855 120.498 118.600 0.072 0.000 2.634 72 c HA 0.095 4.664 4.570 -0.000 0.000 0.418 72 c C 1.876 176.011 174.090 0.075 0.000 1.373 72 c CA -0.007 56.383 56.329 0.102 0.000 1.756 72 c CB -0.213 42.335 42.510 0.064 0.000 2.589 72 c HN 0.944 nan 8.230 nan 0.000 0.602 73 R N 2.634 123.179 120.500 0.075 0.000 2.115 73 R HA -0.003 4.337 4.340 -0.000 0.000 0.226 73 R C 0.567 176.880 176.300 0.021 0.000 1.100 73 R CA 1.324 57.442 56.100 0.029 0.000 0.980 73 R CB 0.067 30.364 30.300 -0.004 0.000 0.875 73 R HN 0.795 nan 8.270 nan 0.000 0.445 74 N N -1.108 117.610 118.700 0.029 0.000 2.629 74 N HA 0.138 4.877 4.740 -0.000 0.000 0.279 74 N C -0.272 175.252 175.510 0.023 0.000 1.344 74 N CA -0.574 52.488 53.050 0.020 0.000 0.789 74 N CB 1.318 39.813 38.487 0.014 0.000 1.508 74 N HN -0.100 nan 8.380 nan 0.000 0.516 75 L N 0.353 121.585 121.223 0.016 0.000 2.249 75 L HA 0.294 4.633 4.340 -0.000 0.000 0.207 75 L C 1.298 178.178 176.870 0.016 0.000 1.090 75 L CA 0.981 55.830 54.840 0.015 0.000 0.802 75 L CB -0.480 41.585 42.059 0.010 0.000 0.947 75 L HN 0.644 nan 8.230 nan 0.000 0.453 76 G N -2.444 106.365 108.800 0.015 0.000 2.473 76 G HA2 0.454 4.414 3.960 -0.000 0.000 0.321 76 G HA3 0.454 4.414 3.960 -0.000 0.000 0.321 76 G C -0.390 174.521 174.900 0.019 0.000 1.200 76 G CA -0.429 44.680 45.100 0.015 0.000 0.963 76 G HN 0.065 nan 8.290 nan 0.000 0.483 77 c N -0.640 117.972 118.600 0.021 0.000 2.832 77 c HA 0.418 4.988 4.570 -0.000 0.000 0.299 77 c C 0.200 174.298 174.090 0.014 0.000 1.440 77 c CA -0.055 56.288 56.329 0.024 0.000 2.191 77 c CB -0.287 42.238 42.510 0.025 0.000 2.243 77 c HN 0.469 nan 8.230 nan 0.000 0.720 78 I N 1.959 122.536 120.570 0.010 0.000 2.447 78 I HA 0.296 4.466 4.170 -0.000 0.000 0.287 78 I C 0.252 176.369 176.117 0.001 0.000 1.023 78 I CA -0.159 61.142 61.300 0.002 0.000 1.083 78 I CB 0.891 38.887 38.000 -0.007 0.000 1.245 78 I HN 0.711 nan 8.210 nan 0.000 0.434 79 N N 5.501 124.201 118.700 -0.000 0.000 2.255 79 N HA 0.162 4.902 4.740 -0.000 0.000 0.253 79 N C 0.974 176.482 175.510 -0.003 0.000 1.313 79 N CA 0.247 53.297 53.050 -0.000 0.000 0.912 79 N CB 0.380 38.867 38.487 -0.000 0.000 1.145 79 N HN 0.555 nan 8.380 nan 0.000 0.511 80 A N -1.248 121.571 122.820 -0.003 0.000 2.067 80 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 80 A C 1.856 179.436 177.584 -0.006 0.000 1.156 80 A CA 0.853 52.888 52.037 -0.005 0.000 0.683 80 A CB -0.504 18.494 19.000 -0.003 0.000 0.808 80 A HN 0.636 nan 8.150 nan 0.000 0.455 81 Q N -1.466 118.331 119.800 -0.005 0.000 2.311 81 Q HA 0.229 4.569 4.340 -0.000 0.000 0.203 81 Q C 1.491 177.486 176.000 -0.008 0.000 0.954 81 Q CA 1.176 56.976 55.803 -0.006 0.000 0.885 81 Q CB -0.023 28.712 28.738 -0.005 0.000 0.963 81 Q HN 0.905 nan 8.270 nan 0.000 0.471 82 G N -1.152 107.642 108.800 -0.009 0.000 2.238 82 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 82 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 82 G C -0.018 174.876 174.900 -0.010 0.000 0.996 82 G CA -0.223 44.870 45.100 -0.012 0.000 0.632 82 G HN 0.089 nan 8.290 nan 0.000 0.503 83 K N 1.417 121.813 120.400 -0.007 0.000 2.270 83 K HA 0.333 4.653 4.320 -0.000 0.000 0.276 83 K C 0.374 176.972 176.600 -0.004 0.000 1.023 83 K CA -0.455 55.829 56.287 -0.005 0.000 0.955 83 K CB 1.284 33.782 32.500 -0.004 0.000 0.975 83 K HN 0.568 nan 8.250 nan 0.000 0.471 84 E N 2.342 122.541 120.200 -0.003 0.000 2.220 84 E HA -0.081 4.269 4.350 -0.000 0.000 0.272 84 E C -0.730 175.871 176.600 0.002 0.000 1.099 84 E CA -0.299 56.101 56.400 -0.000 0.000 0.907 84 E CB 0.440 30.141 29.700 0.000 0.000 1.022 84 E HN 0.265 nan 8.360 nan 0.000 0.428 85 D N 6.280 126.682 120.400 0.003 0.000 2.359 85 D HA -0.046 4.594 4.640 -0.000 0.000 0.250 85 D C 1.474 177.777 176.300 0.006 0.000 1.264 85 D CA -0.428 53.575 54.000 0.004 0.000 0.911 85 D CB 0.435 41.239 40.800 0.005 0.000 1.056 85 D HN 0.559 nan 8.370 nan 0.000 0.499 86 I N 1.966 122.538 120.570 0.005 0.000 2.454 86 I HA -0.179 3.990 4.170 -0.000 0.000 0.254 86 I C 1.548 177.668 176.117 0.006 0.000 1.156 86 I CA 1.340 62.643 61.300 0.005 0.000 1.433 86 I CB -1.680 36.322 38.000 0.004 0.000 1.082 86 I HN 0.345 nan 8.210 nan 0.000 0.432 87 S N 0.795 116.498 115.700 0.005 0.000 2.419 87 S HA -0.009 4.461 4.470 -0.000 0.000 0.233 87 S C 1.037 175.641 174.600 0.006 0.000 1.016 87 S CA 0.405 58.608 58.200 0.005 0.000 0.974 87 S CB -0.373 62.829 63.200 0.004 0.000 0.786 87 S HN 0.552 nan 8.310 nan 0.000 0.492 88 M N 1.624 121.229 119.600 0.008 0.000 2.395 88 M HA 0.421 4.901 4.480 -0.000 0.000 0.307 88 M C -1.324 174.983 176.300 0.012 0.000 1.091 88 M CA -0.410 54.896 55.300 0.010 0.000 0.919 88 M CB 2.087 34.693 32.600 0.011 0.000 1.662 88 M HN 0.109 nan 8.290 nan 0.000 0.440 89 N N 0.440 119.148 118.700 0.013 0.000 2.487 89 N HA 0.321 5.061 4.740 -0.000 0.000 0.292 89 N C -0.897 174.625 175.510 0.021 0.000 1.108 89 N CA -0.551 52.507 53.050 0.014 0.000 0.956 89 N CB 1.657 40.150 38.487 0.010 0.000 1.176 89 N HN 0.483 nan 8.380 nan 0.000 0.484 90 S N 1.357 117.073 115.700 0.026 0.000 2.439 90 S HA 0.374 4.844 4.470 -0.000 0.000 0.282 90 S C -0.354 174.262 174.600 0.027 0.000 1.170 90 S CA -0.730 57.494 58.200 0.040 0.000 1.054 90 S CB -0.402 62.829 63.200 0.052 0.000 0.956 90 S HN 0.383 nan 8.310 nan 0.000 0.490 91 V N 3.611 123.535 119.914 0.017 0.000 2.914 91 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 91 V C -3.047 173.023 176.094 -0.040 0.000 1.084 91 V CA -2.875 59.420 62.300 -0.008 0.000 0.963 91 V CB 1.782 33.599 31.823 -0.010 0.000 1.025 91 V HN 0.608 nan 8.190 nan 0.000 0.432 92 P HA 0.573 nan 4.420 nan 0.000 0.290 92 P C -0.784 176.451 177.300 -0.109 0.000 1.276 92 P CA -0.256 62.783 63.100 -0.101 0.000 0.808 92 P CB 0.775 32.431 31.700 -0.073 0.000 0.966 93 I N 2.743 123.215 120.570 -0.162 0.000 2.321 93 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 93 I C 0.535 176.580 176.117 -0.120 0.000 0.998 93 I CA -0.546 60.674 61.300 -0.133 0.000 1.227 93 I CB 0.773 38.679 38.000 -0.157 0.000 1.368 93 I HN 0.162 nan 8.210 nan 0.000 0.466 94 Q N 5.124 124.876 119.800 -0.079 0.000 2.257 94 Q HA 0.585 4.925 4.340 -0.000 0.000 0.262 94 Q C -0.926 175.044 176.000 -0.049 0.000 0.997 94 Q CA -0.975 54.791 55.803 -0.062 0.000 0.873 94 Q CB 2.694 31.405 28.738 -0.046 0.000 1.312 94 Q HN 0.459 nan 8.270 nan 0.000 0.450 95 Q N 1.243 121.017 119.800 -0.042 0.000 2.347 95 Q HA 0.264 4.604 4.340 -0.000 0.000 0.271 95 Q C -1.708 174.277 176.000 -0.025 0.000 1.064 95 Q CA -0.526 55.258 55.803 -0.032 0.000 0.800 95 Q CB 1.706 30.424 28.738 -0.033 0.000 1.304 95 Q HN 0.420 nan 8.270 nan 0.000 0.438 96 E N 1.324 121.512 120.200 -0.019 0.000 2.289 96 E HA 0.544 4.894 4.350 -0.000 0.000 0.278 96 E C -0.683 175.909 176.600 -0.013 0.000 1.032 96 E CA -0.231 56.160 56.400 -0.015 0.000 0.854 96 E CB 1.695 31.388 29.700 -0.011 0.000 1.046 96 E HN 0.523 nan 8.360 nan 0.000 0.409 97 T N 1.971 116.517 114.554 -0.012 0.000 2.864 97 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 97 T C -1.369 173.328 174.700 -0.005 0.000 1.166 97 T CA -0.816 61.278 62.100 -0.010 0.000 1.007 97 T CB 0.583 69.440 68.868 -0.019 0.000 1.219 97 T HN 0.341 nan 8.240 nan 0.000 0.506 98 L N 3.069 124.294 121.223 0.002 0.000 2.322 98 L HA 0.805 5.145 4.340 -0.000 0.000 0.279 98 L C -0.317 176.562 176.870 0.014 0.000 1.036 98 L CA -1.118 53.730 54.840 0.013 0.000 0.807 98 L CB 1.744 43.818 42.059 0.026 0.000 1.226 98 L HN 0.585 nan 8.230 nan 0.000 0.433 99 V N 0.978 120.904 119.914 0.019 0.000 2.876 99 V HA 0.533 4.653 4.120 -0.000 0.000 0.312 99 V C -0.431 175.698 176.094 0.059 0.000 1.085 99 V CA -0.904 61.411 62.300 0.025 0.000 0.945 99 V CB 2.070 33.885 31.823 -0.013 0.000 1.017 99 V HN 0.470 nan 8.190 nan 0.000 0.428 100 V N 4.426 124.402 119.914 0.103 0.000 2.406 100 V HA 0.586 4.706 4.120 -0.000 0.000 0.272 100 V C 0.254 176.389 176.094 0.068 0.000 1.043 100 V CA -0.353 62.005 62.300 0.098 0.000 0.915 100 V CB 1.029 32.914 31.823 0.103 0.000 0.988 100 V HN 1.125 nan 8.190 nan 0.000 0.466 101 R N 6.347 126.893 120.500 0.077 0.000 2.255 101 R HA 0.569 4.909 4.340 -0.000 0.000 0.326 101 R C -0.030 176.350 176.300 0.133 0.000 0.986 101 R CA -0.734 55.402 56.100 0.060 0.000 0.847 101 R CB 0.771 31.093 30.300 0.035 0.000 1.111 101 R HN 0.906 nan 8.270 nan 0.000 0.452 102 R N 2.110 122.679 120.500 0.114 0.000 2.229 102 R HA 0.423 4.763 4.340 -0.000 0.000 0.328 102 R C -1.070 175.351 176.300 0.201 0.000 1.009 102 R CA -0.530 55.735 56.100 0.274 0.000 0.864 102 R CB 1.304 31.695 30.300 0.152 0.000 1.085 102 R HN 0.495 nan 8.270 nan 0.000 0.453 103 K N 1.870 122.372 120.400 0.170 0.000 2.138 103 K HA 0.299 4.618 4.320 -0.000 0.000 0.263 103 K C -0.294 176.341 176.600 0.057 0.000 0.965 103 K CA -0.317 55.981 56.287 0.019 0.000 0.868 103 K CB 0.534 33.009 32.500 -0.042 0.000 1.083 103 K HN 1.051 nan 8.250 nan 0.000 0.443 104 H N -2.045 117.054 119.070 0.048 0.000 2.916 104 H HA 0.359 4.915 4.556 -0.000 0.000 0.262 104 H C 0.797 176.138 175.328 0.021 0.000 1.178 104 H CA 0.438 56.511 56.048 0.042 0.000 1.090 104 H CB -0.528 29.261 29.762 0.045 0.000 1.657 104 H HN 0.752 nan 8.280 nan 0.000 0.601 105 Q N 1.676 121.375 119.800 -0.168 0.000 2.362 105 Q HA 0.449 4.789 4.340 -0.000 0.000 0.305 105 Q C 1.207 177.210 176.000 0.005 0.000 1.120 105 Q CA 0.862 56.616 55.803 -0.081 0.000 1.011 105 Q CB -1.345 27.330 28.738 -0.105 0.000 1.048 105 Q HN 1.289 nan 8.270 nan 0.000 0.386 106 G N -0.773 108.053 108.800 0.044 0.000 2.512 106 G HA2 0.164 4.124 3.960 -0.000 0.000 0.210 106 G HA3 0.164 4.124 3.960 -0.000 0.000 0.210 106 G C 1.116 176.053 174.900 0.061 0.000 1.295 106 G CA 0.447 45.571 45.100 0.040 0.000 0.934 106 G HN 1.986 nan 8.290 nan 0.000 0.554 107 C N 0.321 119.645 119.300 0.040 0.000 2.485 107 C HA 0.812 5.271 4.460 -0.000 0.000 0.277 107 C C 2.294 177.310 174.990 0.043 0.000 1.376 107 C CA 2.239 61.280 59.018 0.039 0.000 1.759 107 C CB -1.492 26.262 27.740 0.023 0.000 1.970 107 C HN 2.349 nan 8.230 nan 0.000 0.509 108 S N 0.713 116.432 115.700 0.031 0.000 2.549 108 S HA 0.529 4.999 4.470 -0.000 0.000 0.279 108 S C 0.019 174.645 174.600 0.044 0.000 1.321 108 S CA 0.592 58.803 58.200 0.019 0.000 1.054 108 S CB 0.086 63.282 63.200 -0.008 0.000 0.899 108 S HN 1.672 nan 8.310 nan 0.000 0.497 109 V N 1.107 121.047 119.914 0.043 0.000 2.398 109 V HA 0.906 5.026 4.120 -0.000 0.000 0.286 109 V C -0.128 175.931 176.094 -0.060 0.000 1.026 109 V CA -0.401 61.955 62.300 0.094 0.000 0.868 109 V CB 0.824 32.761 31.823 0.190 0.000 0.982 109 V HN 0.812 nan 8.190 nan 0.000 0.443 110 S N 5.474 121.129 115.700 -0.075 0.000 2.614 110 S HA 0.843 5.313 4.470 -0.000 0.000 0.275 110 S C -1.163 173.324 174.600 -0.189 0.000 1.161 110 S CA -0.558 57.441 58.200 -0.335 0.000 0.969 110 S CB 0.939 64.026 63.200 -0.189 0.000 1.059 110 S HN 0.914 nan 8.310 nan 0.000 0.482 111 F N 2.820 122.770 119.950 0.001 0.000 2.520 111 F HA 0.732 5.259 4.527 -0.000 0.000 0.322 111 F C 0.097 175.896 175.800 -0.002 0.000 1.103 111 F CA -0.902 57.098 58.000 0.001 0.000 0.926 111 F CB 1.084 40.088 39.000 0.006 0.000 1.154 111 F HN 0.573 nan 8.300 nan 0.000 0.453 112 Q N 2.228 122.121 119.800 0.156 0.000 2.445 112 Q HA 0.729 5.069 4.340 -0.000 0.000 0.281 112 Q C -1.198 174.860 176.000 0.096 0.000 1.101 112 Q CA -1.133 54.722 55.803 0.087 0.000 0.833 112 Q CB 2.369 31.130 28.738 0.037 0.000 1.416 112 Q HN 0.714 nan 8.270 nan 0.000 0.451 113 L N 0.232 121.494 121.223 0.066 0.000 2.468 113 L HA 0.433 4.772 4.340 -0.000 0.000 0.254 113 L C -0.046 176.847 176.870 0.038 0.000 1.171 113 L CA -0.239 54.634 54.840 0.056 0.000 0.809 113 L CB 0.827 42.913 42.059 0.045 0.000 1.155 113 L HN 0.849 nan 8.230 nan 0.000 0.473 114 E N 0.277 120.496 120.200 0.031 0.000 2.343 114 E HA 0.345 4.695 4.350 -0.000 0.000 0.288 114 E C -1.183 175.423 176.600 0.010 0.000 0.907 114 E CA -0.631 55.779 56.400 0.017 0.000 0.792 114 E CB 1.491 31.199 29.700 0.014 0.000 1.275 114 E HN 0.483 nan 8.360 nan 0.000 0.402 115 K N 2.166 122.570 120.400 0.005 0.000 2.276 115 K HA 0.547 4.866 4.320 -0.000 0.000 0.285 115 K C -0.269 176.328 176.600 -0.004 0.000 1.062 115 K CA -0.038 56.250 56.287 0.001 0.000 0.918 115 K CB 0.747 33.247 32.500 -0.000 0.000 1.055 115 K HN 0.483 nan 8.250 nan 0.000 0.477 116 V N -0.580 119.329 119.914 -0.008 0.000 2.735 116 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 116 V C -0.219 175.866 176.094 -0.014 0.000 1.061 116 V CA -1.133 61.160 62.300 -0.012 0.000 0.913 116 V CB 1.741 33.554 31.823 -0.016 0.000 1.005 116 V HN 0.668 nan 8.190 nan 0.000 0.428 117 L N 4.639 125.853 121.223 -0.014 0.000 2.353 117 L HA 0.410 4.750 4.340 -0.000 0.000 0.269 117 L C 0.185 177.044 176.870 -0.019 0.000 1.085 117 L CA -0.523 54.307 54.840 -0.017 0.000 0.938 117 L CB 1.367 43.416 42.059 -0.017 0.000 1.312 117 L HN 0.743 nan 8.230 nan 0.000 0.429 118 V N 3.420 123.321 119.914 -0.021 0.000 2.521 118 V HA 0.104 4.224 4.120 -0.000 0.000 0.286 118 V C 0.606 176.682 176.094 -0.031 0.000 1.034 118 V CA 0.225 62.514 62.300 -0.019 0.000 1.045 118 V CB 1.392 33.203 31.823 -0.020 0.000 0.974 118 V HN 0.649 nan 8.190 nan 0.000 0.480 119 T N 6.891 121.427 114.554 -0.031 0.000 2.729 119 T HA 0.254 4.603 4.350 -0.000 0.000 0.296 119 T C 0.982 175.633 174.700 -0.083 0.000 0.928 119 T CA -0.224 61.837 62.100 -0.066 0.000 1.045 119 T CB 1.280 70.110 68.868 -0.065 0.000 0.902 119 T HN 0.645 nan 8.240 nan 0.000 0.500 120 V N 2.510 122.342 119.914 -0.137 0.000 3.052 120 V HA 0.389 4.508 4.120 -0.000 0.000 0.254 120 V C 1.427 177.312 176.094 -0.347 0.000 1.100 120 V CA 0.972 63.190 62.300 -0.137 0.000 1.112 120 V CB -0.833 30.916 31.823 -0.123 0.000 0.738 120 V HN 1.062 nan 8.190 nan 0.000 0.469 121 G N -1.746 106.655 108.800 -0.665 0.000 2.360 121 G HA2 0.323 4.283 3.960 -0.000 0.000 0.276 121 G HA3 0.323 4.283 3.960 -0.000 0.000 0.276 121 G C -1.808 172.474 174.900 -1.031 0.000 1.256 121 G CA 0.172 44.309 45.100 -1.605 0.000 0.890 121 G HN 0.082 nan 8.290 nan 0.000 0.486 122 c N -0.870 117.076 118.600 -1.089 0.000 2.888 122 c HA 0.937 5.507 4.570 -0.000 0.000 0.308 122 c C 0.251 174.314 174.090 -0.045 0.000 1.213 122 c CA -0.163 56.003 56.329 -0.271 0.000 1.461 122 c CB 1.413 43.959 42.510 0.060 0.000 1.934 122 c HN 1.040 nan 8.230 nan 0.000 0.474 123 T N -0.129 114.421 114.554 -0.007 0.000 2.887 123 T HA 0.576 4.926 4.350 -0.000 0.000 0.292 123 T C -1.038 173.689 174.700 0.045 0.000 1.087 123 T CA -0.265 61.860 62.100 0.041 0.000 1.009 123 T CB 1.318 70.189 68.868 0.004 0.000 1.203 123 T HN 0.891 nan 8.240 nan 0.000 0.518 124 c N 4.238 122.867 118.600 0.048 0.000 2.295 124 c HA 0.858 5.427 4.570 -0.000 0.000 0.331 124 c C -0.377 173.727 174.090 0.023 0.000 1.280 124 c CA -0.265 56.087 56.329 0.038 0.000 1.746 124 c CB -1.444 41.090 42.510 0.041 0.000 2.328 124 c HN 0.712 nan 8.230 nan 0.000 0.521 125 V N 3.945 123.869 119.914 0.017 0.000 2.789 125 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 125 V C 0.107 176.206 176.094 0.009 0.000 1.073 125 V CA -0.320 61.986 62.300 0.011 0.000 0.921 125 V CB 1.387 33.213 31.823 0.006 0.000 1.009 125 V HN 0.907 nan 8.190 nan 0.000 0.426 126 T N 2.522 117.080 114.554 0.007 0.000 2.799 126 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 126 T C -1.412 173.291 174.700 0.004 0.000 0.947 126 T CA -0.772 61.332 62.100 0.006 0.000 1.141 126 T CB 0.469 69.340 68.868 0.005 0.000 0.891 126 T HN 0.883 nan 8.240 nan 0.000 0.533 127 P HA 0.476 nan 4.420 nan 0.000 0.271 127 P C 0.005 177.306 177.300 0.002 0.000 1.233 127 P CA -0.443 62.659 63.100 0.003 0.000 0.789 127 P CB 0.274 31.976 31.700 0.003 0.000 0.951 128 V N 0.000 119.915 119.914 0.001 0.000 2.409 128 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 128 V CA 0.000 62.301 62.300 0.001 0.000 1.235 128 V CB 0.000 31.823 31.823 0.000 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556