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 1pml_1_C DATA FIRST_RESID -1 DATA SEQUENCE SDcYFGNGSA YRGTHSLTES GAScLPWNSM ILIGKVYXTA XQNPSLGLGH DATA SEQUENCE NYcRNPDGDA KXPWcHVKNR RLTWEYcDVP ScS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.733 174.600 0.221 0.000 1.055 -1 S CA 0.000 58.244 58.200 0.074 0.000 1.107 -1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 0 D N 1.216 121.724 120.400 0.181 0.000 2.369 0 D HA 0.232 4.873 4.640 0.001 0.000 0.211 0 D C 0.875 177.288 176.300 0.190 0.000 1.077 0 D CA 0.368 54.522 54.000 0.255 0.000 0.842 0 D CB 0.463 41.329 40.800 0.111 0.000 0.947 0 D HN 0.676 nan 8.370 nan 0.000 0.509 1 c N -0.507 118.153 118.600 0.101 0.000 3.321 1 c HA 0.761 5.331 4.570 0.001 0.000 0.329 1 c C -1.198 172.834 174.090 -0.096 0.000 1.394 1 c CA -1.463 54.805 56.329 -0.101 0.000 1.291 1 c CB 0.527 42.881 42.510 -0.260 0.000 1.606 1 c HN 0.218 nan 8.230 nan 0.000 0.463 2 Y N -0.667 119.454 120.300 -0.298 0.000 2.549 2 Y HA 0.901 5.452 4.550 0.001 0.000 0.339 2 Y C -1.140 174.514 175.900 -0.411 0.000 1.053 2 Y CA -1.851 56.104 58.100 -0.242 0.000 1.105 2 Y CB 0.567 38.900 38.460 -0.212 0.000 1.258 2 Y HN 0.600 nan 8.280 nan 0.000 0.478 3 F N 1.535 121.543 119.950 0.095 0.000 2.432 3 F HA 0.651 5.179 4.527 0.001 0.000 0.329 3 F C 1.202 177.103 175.800 0.169 0.000 1.076 3 F CA -0.019 58.004 58.000 0.039 0.000 1.018 3 F CB 1.352 40.386 39.000 0.057 0.000 1.201 3 F HN 1.018 nan 8.300 nan 0.000 0.489 4 G N 2.510 111.505 108.800 0.325 0.000 2.622 4 G HA2 -0.403 3.558 3.960 0.001 0.000 0.307 4 G HA3 -0.403 3.558 3.960 0.001 0.000 0.307 4 G C 0.586 175.668 174.900 0.302 0.000 1.226 4 G CA 0.642 45.888 45.100 0.242 0.000 0.997 4 G HN 1.019 nan 8.290 nan 0.000 0.551 5 N N 1.225 120.068 118.700 0.239 0.000 2.268 5 N HA 0.403 5.144 4.740 0.001 0.000 0.204 5 N C 1.262 176.826 175.510 0.090 0.000 1.124 5 N CA 0.745 53.907 53.050 0.187 0.000 0.838 5 N CB 0.509 39.056 38.487 0.101 0.000 0.994 5 N HN 2.124 nan 8.380 nan 0.000 0.489 6 G N 1.089 110.042 108.800 0.254 0.000 2.298 6 G HA2 -0.306 3.655 3.960 0.001 0.000 0.287 6 G HA3 -0.306 3.655 3.960 0.001 0.000 0.287 6 G C 0.630 175.604 174.900 0.124 0.000 1.075 6 G CA 0.398 45.610 45.100 0.187 0.000 0.960 6 G HN 0.507 nan 8.290 nan 0.000 0.502 7 S N -1.523 114.256 115.700 0.132 0.000 2.470 7 S HA 0.394 4.864 4.470 0.001 0.000 0.225 7 S C 2.291 176.947 174.600 0.095 0.000 1.006 7 S CA 1.188 59.438 58.200 0.084 0.000 0.934 7 S CB 0.400 63.640 63.200 0.065 0.000 0.778 7 S HN 1.616 nan 8.310 nan 0.000 0.517 8 A N 0.253 123.162 122.820 0.147 0.000 2.238 8 A HA 0.328 4.649 4.320 0.001 0.000 0.210 8 A C 0.500 178.164 177.584 0.133 0.000 1.179 8 A CA -0.394 51.719 52.037 0.126 0.000 0.827 8 A CB -0.549 18.536 19.000 0.141 0.000 0.856 8 A HN 0.517 nan 8.150 nan 0.000 0.488 9 Y N 1.590 121.931 120.300 0.068 0.000 2.712 9 Y HA 0.208 4.758 4.550 0.001 0.000 0.333 9 Y C 0.619 176.526 175.900 0.011 0.000 1.225 9 Y CA 0.443 58.577 58.100 0.057 0.000 1.499 9 Y CB 0.505 38.999 38.460 0.056 0.000 1.288 9 Y HN 0.150 nan 8.280 nan 0.000 0.575 10 R N 4.660 124.708 120.500 -0.754 0.000 2.522 10 R HA 0.204 4.545 4.340 0.001 0.000 0.418 10 R C 0.139 175.998 176.300 -0.735 0.000 0.973 10 R CA 0.145 55.919 56.100 -0.544 0.000 1.096 10 R CB 0.241 30.376 30.300 -0.276 0.000 1.449 10 R HN 0.865 nan 8.270 nan 0.000 0.622 11 G N 0.172 108.126 108.800 -1.409 0.000 2.621 11 G HA2 0.177 4.137 3.960 0.001 0.000 0.271 11 G HA3 0.177 4.137 3.960 0.001 0.000 0.271 11 G C 0.855 175.485 174.900 -0.451 0.000 1.236 11 G CA 0.121 44.778 45.100 -0.740 0.000 0.958 11 G HN 0.122 nan 8.290 nan 0.000 0.512 12 T N -3.168 111.109 114.554 -0.462 0.000 3.054 12 T HA 0.202 4.553 4.350 0.001 0.000 0.255 12 T C 0.680 175.220 174.700 -0.267 0.000 1.035 12 T CA -0.244 61.302 62.100 -0.923 0.000 0.941 12 T CB -0.375 67.906 68.868 -0.979 0.000 1.026 12 T HN 0.509 nan 8.240 nan 0.000 0.533 13 H N 2.340 121.440 119.070 0.050 0.000 2.929 13 H HA 0.255 4.812 4.556 0.001 0.000 0.358 13 H C 0.863 176.323 175.328 0.221 0.000 1.111 13 H CA 1.323 57.458 56.048 0.144 0.000 1.409 13 H CB 0.723 30.578 29.762 0.154 0.000 1.373 13 H HN 0.520 nan 8.280 nan 0.000 0.610 14 S N 1.662 117.549 115.700 0.311 0.000 2.865 14 S HA 0.187 4.657 4.470 0.001 0.000 0.229 14 S C -0.730 173.967 174.600 0.162 0.000 0.759 14 S CA -0.569 57.784 58.200 0.255 0.000 1.142 14 S CB -0.558 62.825 63.200 0.305 0.000 1.380 14 S HN 0.343 nan 8.310 nan 0.000 0.525 15 L N 2.542 123.857 121.223 0.153 0.000 2.346 15 L HA 0.727 5.067 4.340 0.001 0.000 0.276 15 L C 0.719 177.646 176.870 0.093 0.000 1.006 15 L CA -0.599 54.303 54.840 0.104 0.000 0.817 15 L CB 2.130 44.245 42.059 0.093 0.000 1.272 15 L HN 0.401 nan 8.230 nan 0.000 0.421 16 T N -2.434 112.165 114.554 0.074 0.000 2.810 16 T HA 0.208 4.559 4.350 0.001 0.000 0.277 16 T C 0.865 175.602 174.700 0.062 0.000 0.973 16 T CA -0.450 61.696 62.100 0.077 0.000 0.949 16 T CB 1.044 69.948 68.868 0.060 0.000 1.075 16 T HN 0.670 nan 8.240 nan 0.000 0.537 17 E N 0.234 120.473 120.200 0.066 0.000 2.160 17 E HA -0.106 4.244 4.350 0.001 0.000 0.195 17 E C 2.057 178.674 176.600 0.027 0.000 0.991 17 E CA 1.432 57.862 56.400 0.049 0.000 0.810 17 E CB -0.138 29.599 29.700 0.062 0.000 0.742 17 E HN 0.784 nan 8.360 nan 0.000 0.466 18 S N -1.085 114.624 115.700 0.016 0.000 2.720 18 S HA 0.160 4.631 4.470 0.001 0.000 0.222 18 S C 1.516 176.121 174.600 0.009 0.000 0.958 18 S CA 0.315 58.517 58.200 0.002 0.000 0.943 18 S CB 0.331 63.521 63.200 -0.016 0.000 0.779 18 S HN 0.400 nan 8.310 nan 0.000 0.526 19 G N 0.577 109.388 108.800 0.020 0.000 2.234 19 G HA2 -0.211 3.749 3.960 0.001 0.000 0.260 19 G HA3 -0.211 3.749 3.960 0.001 0.000 0.260 19 G C 0.387 175.302 174.900 0.025 0.000 0.987 19 G CA 0.025 45.139 45.100 0.024 0.000 0.625 19 G HN 1.295 nan 8.290 nan 0.000 0.532 20 A N -0.168 122.664 122.820 0.020 0.000 2.346 20 A HA 0.734 5.055 4.320 0.001 0.000 0.252 20 A C 0.768 178.371 177.584 0.031 0.000 1.089 20 A CA 1.078 53.126 52.037 0.018 0.000 0.797 20 A CB 0.728 19.732 19.000 0.006 0.000 1.047 20 A HN 1.233 nan 8.150 nan 0.000 0.494 21 S N -0.952 114.763 115.700 0.025 0.000 2.489 21 S HA 0.402 4.873 4.470 0.001 0.000 0.291 21 S C -0.067 174.541 174.600 0.013 0.000 1.151 21 S CA -0.597 57.621 58.200 0.031 0.000 1.082 21 S CB 0.104 63.319 63.200 0.025 0.000 1.019 21 S HN 0.792 nan 8.310 nan 0.000 0.492 22 c N 4.771 123.379 118.600 0.013 0.000 2.662 22 c HA 0.263 4.833 4.570 0.001 0.000 0.420 22 c C 0.642 174.679 174.090 -0.088 0.000 1.314 22 c CA -0.649 55.650 56.329 -0.051 0.000 1.963 22 c CB -1.123 41.352 42.510 -0.058 0.000 2.686 22 c HN 0.689 nan 8.230 nan 0.000 0.609 23 L N 5.148 126.287 121.223 -0.140 0.000 2.395 23 L HA 0.329 4.669 4.340 0.001 0.000 0.269 23 L C -1.871 174.845 176.870 -0.258 0.000 1.133 23 L CA -1.366 53.390 54.840 -0.139 0.000 0.812 23 L CB 0.569 42.568 42.059 -0.101 0.000 1.125 23 L HN 0.415 nan 8.230 nan 0.000 0.452 24 P HA -0.009 nan 4.420 nan 0.000 0.271 24 P C -0.274 176.928 177.300 -0.163 0.000 1.216 24 P CA -0.139 62.857 63.100 -0.174 0.000 0.776 24 P CB 0.407 32.049 31.700 -0.095 0.000 0.881 25 W N 1.512 122.739 121.300 -0.122 0.000 2.392 25 W HA -0.128 4.533 4.660 0.001 0.000 0.279 25 W C 1.803 178.273 176.519 -0.080 0.000 1.225 25 W CA 1.102 58.397 57.345 -0.082 0.000 1.233 25 W CB -0.998 28.369 29.460 -0.156 0.000 1.122 25 W HN 0.392 nan 8.180 nan 0.000 0.561 26 N N -0.009 118.728 118.700 0.062 0.000 2.370 26 N HA -0.004 4.736 4.740 0.001 0.000 0.198 26 N C 0.165 175.673 175.510 -0.004 0.000 1.156 26 N CA 0.295 53.356 53.050 0.018 0.000 0.839 26 N CB -0.363 38.114 38.487 -0.015 0.000 0.989 26 N HN -0.160 nan 8.380 nan 0.000 0.468 27 S N 0.692 116.382 115.700 -0.016 0.000 2.533 27 S HA 0.078 4.548 4.470 0.001 0.000 0.282 27 S C 1.124 175.708 174.600 -0.027 0.000 1.304 27 S CA -0.495 57.687 58.200 -0.031 0.000 1.063 27 S CB 0.345 63.514 63.200 -0.051 0.000 0.881 27 S HN 0.302 nan 8.310 nan 0.000 0.493 28 M N 5.688 125.273 119.600 -0.025 0.000 2.629 28 M HA 0.100 4.580 4.480 0.001 0.000 0.257 28 M C 1.262 177.545 176.300 -0.029 0.000 1.071 28 M CA 1.147 56.434 55.300 -0.022 0.000 1.077 28 M CB -0.222 32.367 32.600 -0.018 0.000 1.423 28 M HN 0.826 nan 8.290 nan 0.000 0.508 29 I N -1.112 119.435 120.570 -0.039 0.000 3.427 29 I HA -0.070 4.100 4.170 0.001 0.000 0.288 29 I C 0.839 176.913 176.117 -0.073 0.000 1.249 29 I CA 0.584 61.856 61.300 -0.047 0.000 1.421 29 I CB 0.159 38.132 38.000 -0.045 0.000 1.086 29 I HN 0.243 nan 8.210 nan 0.000 0.448 30 L N 1.100 122.269 121.223 -0.089 0.000 2.591 30 L HA 0.145 4.486 4.340 0.001 0.000 0.228 30 L C 0.964 177.786 176.870 -0.080 0.000 1.133 30 L CA -0.214 54.539 54.840 -0.146 0.000 0.880 30 L CB -0.019 41.936 42.059 -0.174 0.000 1.033 30 L HN 0.127 nan 8.230 nan 0.000 0.450 31 I N 1.849 122.391 120.570 -0.048 0.000 2.828 31 I HA -0.107 4.063 4.170 0.001 0.000 0.292 31 I C 1.364 177.462 176.117 -0.031 0.000 1.206 31 I CA 1.654 62.936 61.300 -0.030 0.000 1.420 31 I CB 0.228 38.214 38.000 -0.023 0.000 1.368 31 I HN 0.488 nan 8.210 nan 0.000 0.556 32 G N 6.483 115.269 108.800 -0.024 0.000 2.213 32 G HA2 -0.193 3.768 3.960 0.001 0.000 0.226 32 G HA3 -0.193 3.768 3.960 0.001 0.000 0.226 32 G C 0.456 175.347 174.900 -0.015 0.000 0.992 32 G CA -0.384 44.704 45.100 -0.019 0.000 0.632 32 G HN 0.477 nan 8.290 nan 0.000 0.511 33 K N 0.374 120.763 120.400 -0.018 0.000 2.090 33 K HA 0.673 4.994 4.320 0.001 0.000 0.250 33 K C 1.512 178.127 176.600 0.024 0.000 1.004 33 K CA -0.084 56.212 56.287 0.014 0.000 0.919 33 K CB 1.550 34.028 32.500 -0.037 0.000 1.045 33 K HN 0.071 nan 8.250 nan 0.000 0.471 34 V N 0.600 120.536 119.914 0.037 0.000 2.575 34 V HA -0.017 4.104 4.120 0.001 0.000 0.242 34 V C 0.431 176.379 176.094 -0.243 0.000 1.045 34 V CA 1.051 63.244 62.300 -0.179 0.000 1.065 34 V CB -0.269 31.356 31.823 -0.329 0.000 0.717 34 V HN 0.497 nan 8.190 nan 0.000 0.467 41 N N 1.913 120.610 118.700 -0.006 0.000 2.294 41 N HA 0.006 4.747 4.740 0.001 0.000 0.248 41 N C -1.621 173.876 175.510 -0.022 0.000 1.242 41 N CA -0.154 52.877 53.050 -0.032 0.000 0.848 41 N CB 1.461 39.928 38.487 -0.033 0.000 1.084 41 N HN 0.203 nan 8.380 nan 0.000 0.457 42 P HA 0.003 nan 4.420 nan 0.000 0.222 42 P C 0.212 177.507 177.300 -0.008 0.000 1.147 42 P CA 0.819 63.909 63.100 -0.017 0.000 0.790 42 P CB 0.378 32.067 31.700 -0.018 0.000 0.780 43 S N -1.524 114.175 115.700 -0.002 0.000 2.589 43 S HA 0.563 5.033 4.470 0.001 0.000 0.272 43 S C 0.663 175.262 174.600 -0.002 0.000 1.096 43 S CA -0.518 57.686 58.200 0.006 0.000 0.985 43 S CB 0.428 63.644 63.200 0.026 0.000 1.278 43 S HN 0.013 nan 8.310 nan 0.000 0.528 44 L N -0.777 120.420 121.223 -0.042 0.000 2.354 44 L HA -0.055 4.286 4.340 0.001 0.000 0.474 44 L C 0.786 177.572 176.870 -0.140 0.000 0.748 44 L CA 0.126 54.916 54.840 -0.084 0.000 2.562 44 L CB -1.880 40.133 42.059 -0.077 0.000 1.078 44 L HN 1.007 nan 8.230 nan 0.000 0.593 45 G N 1.090 109.828 108.800 -0.103 0.000 2.246 45 G HA2 -0.268 3.692 3.960 0.001 0.000 0.273 45 G HA3 -0.268 3.692 3.960 0.001 0.000 0.273 45 G C -0.067 174.748 174.900 -0.140 0.000 1.055 45 G CA 0.412 45.470 45.100 -0.071 0.000 0.851 45 G HN 0.303 nan 8.290 nan 0.000 0.500 46 L N 0.492 121.549 121.223 -0.276 0.000 2.314 46 L HA 0.609 4.950 4.340 0.001 0.000 0.275 46 L C 1.377 178.072 176.870 -0.293 0.000 1.068 46 L CA 0.107 54.618 54.840 -0.548 0.000 0.894 46 L CB 0.644 42.367 42.059 -0.560 0.000 1.275 46 L HN 0.269 nan 8.230 nan 0.000 0.432 47 G N 0.684 109.239 108.800 -0.408 0.000 2.561 47 G HA2 0.292 4.253 3.960 0.001 0.000 0.197 47 G HA3 0.292 4.253 3.960 0.001 0.000 0.197 47 G C -0.029 174.604 174.900 -0.445 0.000 1.250 47 G CA 0.580 45.506 45.100 -0.290 0.000 0.703 47 G HN 0.810 nan 8.290 nan 0.000 0.625 48 H N -0.009 119.002 119.070 -0.097 0.000 1.532 48 H HA -0.190 4.367 4.556 0.001 0.000 0.094 48 H C -0.113 175.093 175.328 -0.204 0.000 1.033 48 H CA 0.334 56.181 56.048 -0.336 0.000 1.882 48 H CB -1.247 27.988 29.762 -0.878 0.000 2.241 48 H HN 0.662 nan 8.280 nan 0.000 0.952 49 N N -0.361 118.252 118.700 -0.145 0.000 2.451 49 N HA 0.084 4.824 4.740 0.001 0.000 0.271 49 N C -1.284 174.346 175.510 0.200 0.000 1.410 49 N CA -0.509 52.530 53.050 -0.018 0.000 0.884 49 N CB 0.240 38.677 38.487 -0.084 0.000 1.332 49 N HN 0.483 nan 8.380 nan 0.000 0.498 50 Y N 0.710 121.372 120.300 0.604 0.000 2.319 50 Y HA 0.280 4.830 4.550 0.001 0.000 0.328 50 Y C 1.280 177.506 175.900 0.543 0.000 1.133 50 Y CA -1.763 56.556 58.100 0.365 0.000 1.265 50 Y CB 0.378 38.847 38.460 0.015 0.000 1.218 50 Y HN 0.059 nan 8.280 nan 0.000 0.508 51 c N 5.936 124.862 118.600 0.543 0.000 2.523 51 c HA 0.174 4.745 4.570 0.001 0.000 0.406 51 c C 0.694 174.988 174.090 0.341 0.000 1.449 51 c CA -0.264 56.292 56.329 0.378 0.000 1.588 51 c CB -1.356 41.303 42.510 0.248 0.000 2.514 51 c HN 0.586 nan 8.230 nan 0.000 0.606 52 R N 2.618 123.206 120.500 0.147 0.000 2.837 52 R HA 0.373 4.713 4.340 0.001 0.000 0.271 52 R C -0.667 175.427 176.300 -0.342 0.000 0.993 52 R CA -0.720 55.296 56.100 -0.140 0.000 0.931 52 R CB 1.244 31.248 30.300 -0.493 0.000 1.206 52 R HN 0.621 nan 8.270 nan 0.000 0.474 53 N N 2.206 120.808 118.700 -0.163 0.000 2.918 53 N HA 0.258 4.999 4.740 0.001 0.000 0.270 53 N C -2.014 173.458 175.510 -0.065 0.000 1.536 53 N CA -1.879 51.165 53.050 -0.009 0.000 0.877 53 N CB 0.821 39.336 38.487 0.047 0.000 1.190 53 N HN 0.186 nan 8.380 nan 0.000 0.492 54 P HA 0.102 nan 4.420 nan 0.000 0.231 54 P C -0.174 176.949 177.300 -0.295 0.000 1.168 54 P CA 0.821 63.772 63.100 -0.248 0.000 0.779 54 P CB 0.359 31.828 31.700 -0.385 0.000 0.844 55 D N -2.006 118.204 120.400 -0.317 0.000 2.650 55 D HA 0.222 4.862 4.640 0.001 0.000 0.265 55 D C 0.953 177.180 176.300 -0.122 0.000 1.339 55 D CA -0.540 53.262 54.000 -0.329 0.000 0.816 55 D CB -0.727 39.638 40.800 -0.726 0.000 1.091 55 D HN 0.075 nan 8.370 nan 0.000 0.483 56 G N 0.809 109.582 108.800 -0.045 0.000 2.246 56 G HA2 -0.282 3.678 3.960 0.001 0.000 0.273 56 G HA3 -0.282 3.678 3.960 0.001 0.000 0.273 56 G C -0.067 174.834 174.900 0.002 0.000 1.055 56 G CA 0.301 45.400 45.100 -0.003 0.000 0.851 56 G HN 0.534 nan 8.290 nan 0.000 0.500 57 D N -0.743 119.669 120.400 0.020 0.000 2.398 57 D HA 0.576 5.217 4.640 0.001 0.000 0.264 57 D C 1.933 178.296 176.300 0.104 0.000 1.263 57 D CA 0.326 54.351 54.000 0.042 0.000 1.037 57 D CB 0.537 41.305 40.800 -0.054 0.000 1.101 57 D HN 0.391 nan 8.370 nan 0.000 0.551 58 A N -0.249 122.651 122.820 0.133 0.000 1.968 58 A HA -0.014 4.306 4.320 0.001 0.000 0.217 58 A C 0.784 178.337 177.584 -0.053 0.000 1.169 58 A CA 1.682 53.722 52.037 0.004 0.000 0.638 58 A CB -0.124 18.784 19.000 -0.154 0.000 0.812 58 A HN 0.590 nan 8.150 nan 0.000 0.446 62 W N 0.111 121.501 121.300 0.149 0.000 3.179 62 W HA 0.786 5.446 4.660 0.001 0.000 0.372 62 W C -1.445 175.188 176.519 0.191 0.000 1.137 62 W CA -0.694 56.767 57.345 0.194 0.000 1.100 62 W CB 0.646 30.211 29.460 0.174 0.000 1.503 62 W HN 0.922 nan 8.180 nan 0.000 0.601 63 c N -0.875 117.904 118.600 0.297 0.000 3.303 63 c HA 0.483 5.053 4.570 0.001 0.000 0.340 63 c C -0.507 173.629 174.090 0.076 0.000 1.274 63 c CA -0.838 55.350 56.329 -0.234 0.000 1.234 63 c CB 1.203 43.537 42.510 -0.294 0.000 1.532 63 c HN 0.815 nan 8.230 nan 0.000 0.483 64 H N 0.647 119.632 119.070 -0.141 0.000 2.732 64 H HA 0.569 5.125 4.556 0.001 0.000 0.351 64 H C 0.757 176.070 175.328 -0.024 0.000 1.090 64 H CA 1.287 57.372 56.048 0.062 0.000 1.431 64 H CB 1.456 31.207 29.762 -0.018 0.000 1.447 64 H HN 0.970 nan 8.280 nan 0.000 0.582 65 V N -0.202 119.806 119.914 0.157 0.000 4.087 65 V HA 0.637 4.757 4.120 0.001 0.000 0.307 65 V C -0.965 175.155 176.094 0.043 0.000 1.472 65 V CA -0.884 61.451 62.300 0.059 0.000 0.924 65 V CB 2.166 34.007 31.823 0.030 0.000 1.193 65 V HN 0.582 nan 8.190 nan 0.000 0.472 66 K N 1.125 121.519 120.400 -0.011 0.000 2.301 66 K HA 0.356 4.677 4.320 0.001 0.000 0.365 66 K C -0.355 176.233 176.600 -0.019 0.000 1.459 66 K CA 0.655 56.929 56.287 -0.022 0.000 1.166 66 K CB 0.171 32.646 32.500 -0.041 0.000 1.406 66 K HN 2.047 nan 8.250 nan 0.000 0.475 67 N N 0.493 119.184 118.700 -0.015 0.000 2.568 67 N HA -0.189 4.552 4.740 0.001 0.000 0.277 67 N C 0.737 176.240 175.510 -0.011 0.000 1.200 67 N CA 2.336 55.378 53.050 -0.013 0.000 0.702 67 N CB -1.830 nan 38.487 nan 0.000 0.889 67 N HN 1.376 nan 8.380 nan 0.000 0.546 68 R N -3.564 116.931 120.500 -0.009 0.000 3.952 68 R HA 0.007 4.347 4.340 0.001 0.000 0.310 68 R C 1.064 177.359 176.300 -0.008 0.000 1.248 68 R CA 3.344 59.439 56.100 -0.008 0.000 0.912 68 R CB -2.666 nan 30.300 nan 0.000 1.290 68 R HN 2.747 nan 8.270 nan 0.000 0.549 69 R N -0.282 120.214 120.500 -0.008 0.000 2.360 69 R HA 0.807 5.147 4.340 0.001 0.000 0.318 69 R C -0.116 176.184 176.300 -0.000 0.000 0.950 69 R CA -0.206 55.891 56.100 -0.006 0.000 0.837 69 R CB 1.155 nan 30.300 nan 0.000 1.165 69 R HN 1.120 nan 8.270 nan 0.000 0.458 70 L N 2.381 123.609 121.223 0.008 0.000 2.385 70 L HA 0.514 4.854 4.340 0.001 0.000 0.281 70 L C 0.457 177.362 176.870 0.058 0.000 1.106 70 L CA 0.761 55.617 54.840 0.026 0.000 0.856 70 L CB 1.188 43.253 42.059 0.010 0.000 1.186 70 L HN 0.880 nan 8.230 nan 0.000 0.453 71 T N 4.605 119.206 114.554 0.077 0.000 2.573 71 T HA 0.682 5.032 4.350 0.001 0.000 0.259 71 T C -1.706 173.134 174.700 0.233 0.000 0.886 71 T CA -0.410 61.740 62.100 0.084 0.000 1.110 71 T CB 0.742 69.572 68.868 -0.063 0.000 1.421 71 T HN 0.657 nan 8.240 nan 0.000 0.523 72 W N 0.500 121.825 121.300 0.041 0.000 3.118 72 W HA 0.824 5.484 4.660 0.001 0.000 0.328 72 W C -1.741 174.742 176.519 -0.059 0.000 1.239 72 W CA -0.771 56.604 57.345 0.050 0.000 1.176 72 W CB 0.591 30.083 29.460 0.054 0.000 1.433 72 W HN 0.729 nan 8.180 nan 0.000 0.562 73 E N 0.437 120.603 120.200 -0.057 0.000 2.407 73 E HA 0.267 4.618 4.350 0.001 0.000 0.279 73 E C -1.765 174.919 176.600 0.141 0.000 1.012 73 E CA -0.940 55.255 56.400 -0.343 0.000 0.800 73 E CB 2.595 32.186 29.700 -0.180 0.000 1.276 73 E HN 0.256 nan 8.360 nan 0.000 0.452 74 Y N 0.380 120.789 120.300 0.181 0.000 2.397 74 Y HA 0.083 4.633 4.550 0.001 0.000 0.335 74 Y C 0.590 176.571 175.900 0.135 0.000 1.213 74 Y CA -0.329 57.925 58.100 0.257 0.000 1.391 74 Y CB 0.518 39.061 38.460 0.138 0.000 1.293 74 Y HN 0.446 nan 8.280 nan 0.000 0.557 75 c N 1.843 120.619 118.600 0.293 0.000 2.422 75 c HA 0.063 4.633 4.570 0.001 0.000 0.364 75 c C 1.153 175.270 174.090 0.045 0.000 1.251 75 c CA -0.680 55.721 56.329 0.121 0.000 2.441 75 c CB 0.498 43.035 42.510 0.044 0.000 2.393 75 c HN 0.800 nan 8.230 nan 0.000 0.606 76 D N 0.766 121.178 120.400 0.020 0.000 2.870 76 D HA 0.213 4.854 4.640 0.001 0.000 0.241 76 D C -0.174 176.061 176.300 -0.108 0.000 1.234 76 D CA 0.196 54.191 54.000 -0.007 0.000 0.844 76 D CB -0.108 40.712 40.800 0.033 0.000 1.051 76 D HN 0.279 nan 8.370 nan 0.000 0.469 77 V N 1.710 121.493 119.914 -0.219 0.000 2.481 77 V HA 0.436 4.557 4.120 0.001 0.000 0.286 77 V C -1.897 174.136 176.094 -0.101 0.000 1.042 77 V CA -1.713 60.326 62.300 -0.435 0.000 0.928 77 V CB 1.330 32.767 31.823 -0.643 0.000 0.986 77 V HN 0.127 nan 8.190 nan 0.000 0.462 78 P HA 0.233 nan 4.420 nan 0.000 0.277 78 P C -0.319 176.832 177.300 -0.249 0.000 1.240 78 P CA -0.256 62.792 63.100 -0.087 0.000 0.798 78 P CB 0.952 32.589 31.700 -0.104 0.000 0.979 79 S N 1.076 116.566 115.700 -0.349 0.000 2.565 79 S HA 0.059 4.530 4.470 0.001 0.000 0.276 79 S C 1.157 175.439 174.600 -0.529 0.000 1.326 79 S CA -0.497 57.206 58.200 -0.828 0.000 1.045 79 S CB -0.258 62.624 63.200 -0.529 0.000 0.918 79 S HN 0.488 nan 8.310 nan 0.000 0.505 80 c N 3.773 121.998 118.600 -0.625 0.000 2.491 80 c HA 0.184 4.755 4.570 0.001 0.000 0.277 80 c C 1.308 175.283 174.090 -0.191 0.000 1.455 80 c CA -0.020 56.064 56.329 -0.407 0.000 1.758 80 c CB -2.043 40.080 42.510 -0.645 0.000 1.745 80 c HN 0.821 nan 8.230 nan 0.000 0.558 81 S N 0.000 115.591 115.700 -0.182 0.000 2.498 81 S HA 0.000 4.470 4.470 0.001 0.000 0.327 81 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 81 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 81 S HN 0.000 nan 8.310 nan 0.000 0.517