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 2opk_1_B DATA FIRST_RESID 2 DATA SEQUENCE DPKHGNLFAD VPVGAPDEIF QPLLERKGLK IERIISNGQA SPPGFWYDSP DATA SEQUENCE QDEWVXVVSG SAGIECEGDT APRVXRPGDW LHVPAHCRHR VAWTDGGEPT DATA SEQUENCE VWLAVHCDAA 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.313 176.300 0.021 0.000 2.045 2 D CA 0.000 54.009 54.000 0.015 0.000 0.868 2 D CB 0.000 40.811 40.800 0.018 0.000 0.688 3 P HA 0.543 nan 4.420 nan 0.000 0.276 3 P C -0.342 177.002 177.300 0.073 0.000 1.230 3 P CA -0.345 62.779 63.100 0.040 0.000 0.776 3 P CB 1.019 32.739 31.700 0.034 0.000 0.888 4 K N 1.073 121.512 120.400 0.064 0.000 2.166 4 K HA 0.672 4.991 4.320 -0.001 0.000 0.245 4 K C -0.387 176.284 176.600 0.118 0.000 0.967 4 K CA -0.734 55.591 56.287 0.063 0.000 0.863 4 K CB 1.186 33.686 32.500 -0.000 0.000 1.107 4 K HN 1.027 nan 8.250 nan 0.000 0.436 5 H N -2.659 116.407 119.070 -0.007 0.000 3.008 5 H HA 0.857 5.413 4.556 -0.000 0.000 0.354 5 H C 0.012 175.333 175.328 -0.011 0.000 1.252 5 H CA -0.601 55.441 56.048 -0.010 0.000 1.117 5 H CB 1.846 31.603 29.762 -0.008 0.000 1.857 5 H HN 1.141 nan 8.280 nan 0.000 0.547 6 G N -0.117 108.697 108.800 0.024 0.000 2.548 6 G HA2 0.257 4.217 3.960 -0.001 0.000 0.301 6 G HA3 0.257 4.217 3.960 -0.001 0.000 0.301 6 G C -1.923 172.984 174.900 0.012 0.000 1.349 6 G CA -1.022 44.055 45.100 -0.039 0.000 0.792 6 G HN 0.797 nan 8.290 nan 0.000 0.481 7 N N -0.203 118.483 118.700 -0.024 0.000 2.352 7 N HA 0.251 4.991 4.740 -0.001 0.000 0.291 7 N C 0.330 175.753 175.510 -0.145 0.000 1.040 7 N CA -0.657 52.358 53.050 -0.057 0.000 0.864 7 N CB 2.408 40.905 38.487 0.017 0.000 1.440 7 N HN 0.245 nan 8.380 nan 0.000 0.483 8 L N 3.130 124.148 121.223 -0.342 0.000 2.275 8 L HA 0.100 4.439 4.340 -0.001 0.000 0.215 8 L C 0.983 177.593 176.870 -0.435 0.000 1.119 8 L CA 1.530 56.099 54.840 -0.452 0.000 0.790 8 L CB -0.308 41.355 42.059 -0.660 0.000 0.919 8 L HN 0.559 nan 8.230 nan 0.000 0.443 9 F N -0.995 118.967 119.950 0.020 0.000 2.727 9 F HA 0.399 4.925 4.527 -0.001 0.000 0.302 9 F C 1.266 177.073 175.800 0.012 0.000 1.097 9 F CA -0.356 57.651 58.000 0.012 0.000 1.330 9 F CB -1.130 37.875 39.000 0.008 0.000 1.084 9 F HN -0.076 nan 8.300 nan 0.000 0.578 10 A N -0.199 122.689 122.820 0.112 0.000 2.316 10 A HA 0.431 4.751 4.320 -0.001 0.000 0.284 10 A C 0.457 178.071 177.584 0.051 0.000 1.115 10 A CA -0.418 51.664 52.037 0.076 0.000 0.812 10 A CB -0.010 19.017 19.000 0.044 0.000 1.064 10 A HN 0.389 nan 8.150 nan 0.000 0.489 11 D N 0.063 120.491 120.400 0.045 0.000 2.689 11 D HA -0.127 4.512 4.640 -0.001 0.000 0.237 11 D C -0.561 175.762 176.300 0.037 0.000 1.148 11 D CA 1.060 55.080 54.000 0.033 0.000 0.656 11 D CB -1.607 39.205 40.800 0.020 0.000 1.050 11 D HN 0.261 nan 8.370 nan 0.000 0.426 12 V N 1.248 121.193 119.914 0.050 0.000 2.333 12 V HA 0.264 4.384 4.120 -0.001 0.000 0.274 12 V C -1.706 174.413 176.094 0.041 0.000 1.028 12 V CA -1.303 61.029 62.300 0.053 0.000 0.851 12 V CB 1.371 33.243 31.823 0.082 0.000 1.000 12 V HN -0.037 nan 8.190 nan 0.000 0.456 13 P HA 0.186 nan 4.420 nan 0.000 0.271 13 P C -0.494 176.823 177.300 0.028 0.000 1.233 13 P CA -0.031 63.085 63.100 0.028 0.000 0.764 13 P CB 0.622 32.337 31.700 0.025 0.000 0.825 14 V N 3.467 123.395 119.914 0.024 0.000 2.461 14 V HA 0.448 4.568 4.120 -0.001 0.000 0.275 14 V C 1.434 177.540 176.094 0.020 0.000 1.047 14 V CA 0.848 63.161 62.300 0.022 0.000 0.955 14 V CB 0.317 32.151 31.823 0.017 0.000 0.988 14 V HN 0.965 nan 8.190 nan 0.000 0.471 15 G N 4.069 112.882 108.800 0.022 0.000 2.143 15 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.249 15 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.249 15 G C 0.442 175.354 174.900 0.020 0.000 0.981 15 G CA 0.074 45.186 45.100 0.020 0.000 0.665 15 G HN 1.507 nan 8.290 nan 0.000 0.528 16 A N 0.388 123.221 122.820 0.023 0.000 2.546 16 A HA 0.574 4.894 4.320 -0.001 0.000 0.243 16 A C -0.022 177.576 177.584 0.022 0.000 1.063 16 A CA 0.196 52.246 52.037 0.022 0.000 0.757 16 A CB 0.406 19.421 19.000 0.024 0.000 0.991 16 A HN 0.155 nan 8.150 nan 0.000 0.503 17 P HA -0.034 nan 4.420 nan 0.000 0.218 17 P C -0.096 177.215 177.300 0.019 0.000 1.149 17 P CA 1.210 64.321 63.100 0.017 0.000 0.817 17 P CB 0.222 31.929 31.700 0.013 0.000 0.785 18 D N -0.921 119.493 120.400 0.023 0.000 2.350 18 D HA 0.174 4.814 4.640 -0.001 0.000 0.238 18 D C -0.020 176.303 176.300 0.039 0.000 0.989 18 D CA -0.597 53.420 54.000 0.030 0.000 0.921 18 D CB 1.420 42.239 40.800 0.031 0.000 1.297 18 D HN 0.009 nan 8.370 nan 0.000 0.490 19 E N 0.464 120.692 120.200 0.048 0.000 2.415 19 E HA 0.189 4.539 4.350 -0.001 0.000 0.262 19 E C -0.252 176.368 176.600 0.034 0.000 1.038 19 E CA 0.275 56.678 56.400 0.006 0.000 0.921 19 E CB 0.968 30.655 29.700 -0.021 0.000 0.950 19 E HN 0.254 nan 8.360 nan 0.000 0.438 20 I N 2.930 123.445 120.570 -0.093 0.000 2.474 20 I HA 0.294 4.464 4.170 -0.001 0.000 0.294 20 I C -0.831 175.167 176.117 -0.198 0.000 1.005 20 I CA -0.588 60.705 61.300 -0.013 0.000 1.113 20 I CB 0.877 38.879 38.000 0.004 0.000 1.289 20 I HN 0.318 nan 8.210 nan 0.000 0.436 21 F N 3.883 123.844 119.950 0.018 0.000 2.495 21 F HA 0.543 5.070 4.527 -0.001 0.000 0.327 21 F C -0.155 175.656 175.800 0.018 0.000 1.103 21 F CA -0.561 57.449 58.000 0.018 0.000 0.949 21 F CB 1.717 40.717 39.000 0.001 0.000 1.142 21 F HN 0.287 nan 8.300 nan 0.000 0.457 22 Q N 4.464 124.365 119.800 0.168 0.000 2.269 22 Q HA 0.320 4.659 4.340 -0.001 0.000 0.263 22 Q C -2.745 173.313 176.000 0.096 0.000 0.983 22 Q CA -2.187 53.678 55.803 0.104 0.000 0.777 22 Q CB 2.947 31.720 28.738 0.057 0.000 1.273 22 Q HN 0.240 nan 8.270 nan 0.000 0.440 23 P HA 0.084 nan 4.420 nan 0.000 0.275 23 P C -0.161 177.167 177.300 0.046 0.000 1.227 23 P CA -0.032 63.111 63.100 0.071 0.000 0.781 23 P CB 1.328 33.061 31.700 0.054 0.000 0.906 24 L N 1.355 122.605 121.223 0.044 0.000 2.467 24 L HA 0.293 4.632 4.340 -0.001 0.000 0.213 24 L C 0.761 177.642 176.870 0.019 0.000 1.053 24 L CA 0.412 55.266 54.840 0.023 0.000 0.847 24 L CB 0.034 42.106 42.059 0.022 0.000 1.075 24 L HN 0.272 nan 8.230 nan 0.000 0.479 25 L N 0.067 121.307 121.223 0.027 0.000 2.455 25 L HA 0.452 4.791 4.340 -0.001 0.000 0.264 25 L C -1.465 175.421 176.870 0.026 0.000 0.968 25 L CA -0.103 54.749 54.840 0.019 0.000 0.827 25 L CB 2.252 44.318 42.059 0.011 0.000 1.317 25 L HN -0.015 nan 8.230 nan 0.000 0.407 26 E N 4.990 125.200 120.200 0.017 0.000 2.241 26 E HA 0.634 4.984 4.350 -0.001 0.000 0.263 26 E C -1.133 175.473 176.600 0.009 0.000 0.882 26 E CA -0.922 55.488 56.400 0.017 0.000 0.769 26 E CB 1.874 31.582 29.700 0.013 0.000 1.185 26 E HN 0.334 nan 8.360 nan 0.000 0.415 27 R N 0.883 121.389 120.500 0.009 0.000 2.836 27 R HA 0.470 4.810 4.340 -0.001 0.000 0.269 27 R C -0.432 175.871 176.300 0.005 0.000 1.010 27 R CA -0.935 55.167 56.100 0.004 0.000 0.930 27 R CB 0.920 31.220 30.300 0.000 0.000 1.218 27 R HN 0.488 nan 8.270 nan 0.000 0.473 28 K N 0.283 120.685 120.400 0.003 0.000 2.466 28 K HA 0.258 4.577 4.320 -0.001 0.000 0.278 28 K C 1.079 177.683 176.600 0.006 0.000 1.048 28 K CA 0.831 57.120 56.287 0.003 0.000 1.088 28 K CB -1.100 31.401 32.500 0.001 0.000 0.884 28 K HN 0.911 nan 8.250 nan 0.000 0.478 29 G N 0.006 108.812 108.800 0.010 0.000 2.153 29 G HA2 -0.072 3.888 3.960 -0.001 0.000 0.252 29 G HA3 -0.072 3.888 3.960 -0.001 0.000 0.252 29 G C -0.025 174.891 174.900 0.025 0.000 0.994 29 G CA 0.580 45.689 45.100 0.016 0.000 0.698 29 G HN 1.666 nan 8.290 nan 0.000 0.521 30 L N -0.843 120.397 121.223 0.028 0.000 2.526 30 L HA 0.841 5.180 4.340 -0.001 0.000 0.263 30 L C -0.774 176.128 176.870 0.053 0.000 0.943 30 L CA -0.833 54.031 54.840 0.040 0.000 0.859 30 L CB 1.925 43.994 42.059 0.017 0.000 1.313 30 L HN 0.208 nan 8.230 nan 0.000 0.406 31 K N 5.355 125.813 120.400 0.096 0.000 2.513 31 K HA 0.677 4.996 4.320 -0.001 0.000 0.251 31 K C -1.841 174.847 176.600 0.148 0.000 0.939 31 K CA -0.508 55.846 56.287 0.112 0.000 0.793 31 K CB 1.511 34.075 32.500 0.108 0.000 1.241 31 K HN 0.663 nan 8.250 nan 0.000 0.431 32 I N 4.204 124.838 120.570 0.107 0.000 2.404 32 I HA 0.339 4.509 4.170 -0.001 0.000 0.293 32 I C -0.452 175.735 176.117 0.118 0.000 0.992 32 I CA -0.544 60.819 61.300 0.105 0.000 1.149 32 I CB 1.783 39.816 38.000 0.056 0.000 1.315 32 I HN 0.718 nan 8.210 nan 0.000 0.446 33 E N 6.045 126.333 120.200 0.148 0.000 2.413 33 E HA 0.523 4.873 4.350 -0.001 0.000 0.277 33 E C -1.267 175.409 176.600 0.126 0.000 0.958 33 E CA -1.214 55.273 56.400 0.146 0.000 0.779 33 E CB 2.287 32.117 29.700 0.216 0.000 1.278 33 E HN 0.483 nan 8.360 nan 0.000 0.456 34 R N 2.153 122.707 120.500 0.090 0.000 2.368 34 R HA 0.533 4.873 4.340 -0.001 0.000 0.302 34 R C -0.868 175.437 176.300 0.007 0.000 1.002 34 R CA -0.465 55.671 56.100 0.060 0.000 0.929 34 R CB 0.825 31.140 30.300 0.025 0.000 1.073 34 R HN 0.592 nan 8.270 nan 0.000 0.464 35 I N 5.571 126.131 120.570 -0.017 0.000 2.465 35 I HA 0.355 4.525 4.170 -0.001 0.000 0.291 35 I C -0.437 175.680 176.117 0.000 0.000 1.014 35 I CA -0.836 60.306 61.300 -0.265 0.000 1.093 35 I CB 2.135 39.828 38.000 -0.513 0.000 1.267 35 I HN 0.508 nan 8.210 nan 0.000 0.431 36 I N 4.771 125.278 120.570 -0.105 0.000 2.382 36 I HA 0.311 4.481 4.170 -0.001 0.000 0.285 36 I C -0.238 175.892 176.117 0.023 0.000 1.007 36 I CA -0.071 61.244 61.300 0.026 0.000 1.142 36 I CB 1.616 39.622 38.000 0.011 0.000 1.289 36 I HN 0.510 nan 8.210 nan 0.000 0.453 37 S N 5.198 120.982 115.700 0.139 0.000 2.608 37 S HA 0.470 4.939 4.470 -0.001 0.000 0.291 37 S C 0.046 174.703 174.600 0.094 0.000 1.146 37 S CA -0.775 57.508 58.200 0.139 0.000 1.043 37 S CB 1.273 64.651 63.200 0.298 0.000 1.037 37 S HN 0.555 nan 8.310 nan 0.000 0.520 38 N N 1.047 119.793 118.700 0.076 0.000 2.672 38 N HA 0.269 5.008 4.740 -0.001 0.000 0.295 38 N C 0.451 176.000 175.510 0.065 0.000 1.924 38 N CA 0.119 53.204 53.050 0.059 0.000 0.851 38 N CB 1.116 39.628 38.487 0.042 0.000 1.281 38 N HN 1.011 nan 8.380 nan 0.000 0.494 39 G N 0.939 109.792 108.800 0.089 0.000 2.176 39 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.253 39 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.253 39 G C 0.137 175.097 174.900 0.100 0.000 0.979 39 G CA -0.031 45.128 45.100 0.098 0.000 0.641 39 G HN 0.402 nan 8.290 nan 0.000 0.530 40 Q N 0.240 120.094 119.800 0.090 0.000 2.368 40 Q HA 0.751 5.091 4.340 -0.001 0.000 0.237 40 Q C 0.441 176.493 176.000 0.088 0.000 0.987 40 Q CA 0.758 56.602 55.803 0.069 0.000 0.896 40 Q CB 1.357 30.121 28.738 0.042 0.000 1.241 40 Q HN 1.105 nan 8.270 nan 0.000 0.485 41 A N 0.520 123.373 122.820 0.055 0.000 2.479 41 A HA 0.676 4.995 4.320 -0.001 0.000 0.296 41 A C -0.740 176.827 177.584 -0.028 0.000 1.121 41 A CA -0.868 51.197 52.037 0.047 0.000 0.743 41 A CB 1.458 20.508 19.000 0.084 0.000 1.323 41 A HN 0.607 nan 8.150 nan 0.000 0.415 42 S N 2.693 118.358 115.700 -0.059 0.000 2.546 42 S HA 0.293 4.763 4.470 -0.001 0.000 0.290 42 S C -2.050 172.475 174.600 -0.124 0.000 1.290 42 S CA -0.276 57.841 58.200 -0.138 0.000 1.069 42 S CB -0.221 62.915 63.200 -0.107 0.000 0.846 42 S HN 0.575 nan 8.310 nan 0.000 0.495 43 P HA 0.221 nan 4.420 nan 0.000 0.270 43 P C -2.687 174.583 177.300 -0.049 0.000 1.223 43 P CA -1.498 61.545 63.100 -0.096 0.000 0.785 43 P CB -0.792 30.835 31.700 -0.121 0.000 0.923 44 P HA 0.057 nan 4.420 nan 0.000 0.265 44 P C 1.119 178.427 177.300 0.013 0.000 1.193 44 P CA 1.314 64.404 63.100 -0.017 0.000 0.765 44 P CB -0.145 31.555 31.700 0.001 0.000 0.823 45 G N 2.082 110.891 108.800 0.014 0.000 2.253 45 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.251 45 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.251 45 G C 0.033 174.977 174.900 0.074 0.000 0.998 45 G CA -0.244 44.905 45.100 0.081 0.000 0.621 45 G HN 0.552 nan 8.290 nan 0.000 0.524 46 F N 1.233 121.062 119.950 -0.203 0.000 2.427 46 F HA 0.623 5.150 4.527 -0.001 0.000 0.352 46 F C -0.093 175.414 175.800 -0.487 0.000 1.100 46 F CA -0.915 56.931 58.000 -0.256 0.000 1.191 46 F CB 0.423 39.238 39.000 -0.308 0.000 1.128 46 F HN 0.076 nan 8.300 nan 0.000 0.533 47 W N 5.768 126.422 121.300 -1.075 0.000 2.883 47 W HA 0.426 5.085 4.660 -0.001 0.000 0.335 47 W C -1.438 174.330 176.519 -1.252 0.000 1.083 47 W CA -0.700 56.121 57.345 -0.873 0.000 1.233 47 W CB 0.960 30.184 29.460 -0.394 0.000 1.412 47 W HN 0.316 nan 8.180 nan 0.000 0.490 48 Y N 2.194 122.166 120.300 -0.548 0.000 2.336 48 Y HA 0.318 4.868 4.550 -0.000 0.000 0.331 48 Y C 0.432 176.278 175.900 -0.089 0.000 1.211 48 Y CA 0.293 58.195 58.100 -0.330 0.000 1.346 48 Y CB 0.805 39.104 38.460 -0.269 0.000 1.271 48 Y HN 0.165 nan 8.280 nan 0.000 0.538 49 D N 0.893 121.380 120.400 0.146 0.000 2.452 49 D HA 0.195 4.835 4.640 -0.001 0.000 0.226 49 D C -1.487 174.878 176.300 0.109 0.000 1.366 49 D CA -0.252 53.827 54.000 0.131 0.000 0.986 49 D CB 1.279 42.134 40.800 0.090 0.000 1.420 49 D HN 0.389 nan 8.370 nan 0.000 0.583 50 S N 3.472 119.195 115.700 0.039 0.000 2.536 50 S HA 0.689 5.158 4.470 -0.001 0.000 0.298 50 S C -2.051 172.374 174.600 -0.292 0.000 1.083 50 S CA -1.496 56.682 58.200 -0.036 0.000 0.995 50 S CB 1.933 65.154 63.200 0.034 0.000 1.058 50 S HN 0.279 nan 8.310 nan 0.000 0.488 51 P HA 0.052 nan 4.420 nan 0.000 0.241 51 P C -0.121 177.079 177.300 -0.167 0.000 1.191 51 P CA 0.536 63.448 63.100 -0.314 0.000 0.771 51 P CB 0.155 31.846 31.700 -0.016 0.000 0.929 52 Q N 0.070 119.822 119.800 -0.080 0.000 2.215 52 Q HA 0.258 4.598 4.340 -0.001 0.000 0.256 52 Q C -0.478 175.533 176.000 0.018 0.000 0.972 52 Q CA -0.857 54.947 55.803 0.002 0.000 0.889 52 Q CB 0.871 29.649 28.738 0.067 0.000 1.281 52 Q HN -0.041 nan 8.270 nan 0.000 0.456 53 D N 1.390 121.828 120.400 0.064 0.000 2.362 53 D HA 0.109 4.748 4.640 -0.001 0.000 0.242 53 D C -0.649 175.714 176.300 0.105 0.000 1.132 53 D CA 0.262 54.327 54.000 0.108 0.000 0.907 53 D CB 0.739 41.679 40.800 0.234 0.000 1.195 53 D HN 0.328 nan 8.370 nan 0.000 0.429 54 E N 0.608 120.852 120.200 0.073 0.000 2.272 54 E HA 0.411 4.761 4.350 -0.001 0.000 0.269 54 E C -1.698 174.972 176.600 0.117 0.000 0.877 54 E CA -0.952 55.427 56.400 -0.036 0.000 0.755 54 E CB 1.419 31.023 29.700 -0.160 0.000 1.192 54 E HN 0.455 nan 8.360 nan 0.000 0.422 55 W N 5.942 127.198 121.300 -0.074 0.000 2.538 55 W HA 0.577 5.237 4.660 -0.000 0.000 0.322 55 W C -1.840 174.666 176.519 -0.023 0.000 1.028 55 W CA -0.473 56.878 57.345 0.010 0.000 1.228 55 W CB 1.271 30.698 29.460 -0.055 0.000 1.356 55 W HN 0.369 nan 8.180 nan 0.000 0.452 59 V N 1.677 121.550 119.914 -0.068 0.000 3.212 59 V HA 0.272 4.392 4.120 -0.001 0.000 0.244 59 V C 0.781 176.967 176.094 0.153 0.000 1.151 59 V CA 1.248 63.616 62.300 0.113 0.000 1.119 59 V CB 0.995 32.923 31.823 0.176 0.000 0.838 59 V HN 0.954 nan 8.190 nan 0.000 0.470 60 S N -1.331 114.398 115.700 0.048 0.000 2.607 60 S HA 0.776 5.246 4.470 -0.001 0.000 0.273 60 S C 0.056 174.575 174.600 -0.136 0.000 1.148 60 S CA 0.007 58.180 58.200 -0.044 0.000 0.833 60 S CB 2.014 65.186 63.200 -0.045 0.000 1.130 60 S HN 1.375 nan 8.310 nan 0.000 0.470 61 G N 1.126 109.850 108.800 -0.125 0.000 2.539 61 G HA2 0.230 4.190 3.960 -0.001 0.000 0.256 61 G HA3 0.230 4.190 3.960 -0.001 0.000 0.256 61 G C -0.066 174.746 174.900 -0.148 0.000 1.233 61 G CA 0.509 45.535 45.100 -0.123 0.000 0.936 61 G HN 2.548 nan 8.290 nan 0.000 0.571 62 S N -1.557 114.047 115.700 -0.159 0.000 2.595 62 S HA 0.992 5.461 4.470 -0.001 0.000 0.270 62 S C -0.439 174.066 174.600 -0.158 0.000 1.145 62 S CA 0.550 58.672 58.200 -0.131 0.000 0.825 62 S CB 1.258 64.474 63.200 0.027 0.000 1.107 62 S HN 2.807 nan 8.310 nan 0.000 0.461 63 A N -0.000 122.685 122.820 -0.225 0.000 2.564 63 A HA 0.979 5.299 4.320 -0.001 0.000 0.291 63 A C -0.338 176.675 177.584 -0.951 0.000 1.102 63 A CA -0.460 51.275 52.037 -0.503 0.000 0.660 63 A CB 0.708 19.518 19.000 -0.317 0.000 1.283 63 A HN 2.115 nan 8.150 nan 0.000 0.430 64 G N -0.300 107.472 108.800 -1.714 0.000 2.617 64 G HA2 0.628 4.588 3.960 -0.001 0.000 0.306 64 G HA3 0.628 4.588 3.960 -0.001 0.000 0.306 64 G C -1.280 173.209 174.900 -0.684 0.000 1.360 64 G CA -0.374 43.719 45.100 -1.678 0.000 0.983 64 G HN 0.661 nan 8.290 nan 0.000 0.496 65 I N 0.788 121.178 120.570 -0.301 0.000 2.582 65 I HA 0.371 4.541 4.170 -0.001 0.000 0.292 65 I C -0.623 175.497 176.117 0.005 0.000 1.066 65 I CA -0.702 60.561 61.300 -0.063 0.000 1.053 65 I CB 2.812 40.845 38.000 0.055 0.000 1.241 65 I HN 0.482 nan 8.210 nan 0.000 0.421 66 E N 4.975 125.216 120.200 0.067 0.000 2.158 66 E HA 0.416 4.765 4.350 -0.001 0.000 0.271 66 E C -1.494 175.285 176.600 0.297 0.000 0.911 66 E CA -0.541 55.950 56.400 0.151 0.000 0.767 66 E CB 1.535 31.318 29.700 0.139 0.000 1.120 66 E HN 0.590 nan 8.360 nan 0.000 0.405 67 C N 3.946 123.403 119.300 0.262 0.000 2.350 67 C HA 0.261 4.721 4.460 -0.001 0.000 0.348 67 C C 0.409 175.552 174.990 0.256 0.000 1.260 67 C CA -0.612 58.575 59.018 0.281 0.000 1.966 67 C CB 0.555 28.375 27.740 0.132 0.000 2.380 67 C HN 0.817 nan 8.230 nan 0.000 0.535 68 E N 0.756 121.061 120.200 0.176 0.000 2.442 68 E HA 0.345 4.694 4.350 -0.001 0.000 0.262 68 E C 1.256 177.829 176.600 -0.045 0.000 1.004 68 E CA 1.296 57.631 56.400 -0.108 0.000 0.928 68 E CB 0.236 29.672 29.700 -0.441 0.000 0.937 68 E HN 1.032 nan 8.360 nan 0.000 0.446 69 G N 3.647 112.420 108.800 -0.044 0.000 2.225 69 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.254 69 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.254 69 G C -0.150 174.764 174.900 0.023 0.000 0.988 69 G CA 0.226 45.316 45.100 -0.016 0.000 0.625 69 G HN 0.626 nan 8.290 nan 0.000 0.527 70 D N -0.301 120.132 120.400 0.056 0.000 2.339 70 D HA 0.504 5.144 4.640 -0.001 0.000 0.245 70 D C 1.462 177.807 176.300 0.075 0.000 1.115 70 D CA 0.613 54.652 54.000 0.066 0.000 0.917 70 D CB 1.322 42.173 40.800 0.084 0.000 1.192 70 D HN 0.035 nan 8.370 nan 0.000 0.428 71 T N -0.538 114.054 114.554 0.062 0.000 2.951 71 T HA 0.212 4.562 4.350 -0.001 0.000 0.268 71 T C 0.316 175.066 174.700 0.082 0.000 1.073 71 T CA 1.049 63.187 62.100 0.063 0.000 1.134 71 T CB 0.074 68.970 68.868 0.047 0.000 0.884 71 T HN 0.482 nan 8.240 nan 0.000 0.479 72 A N 0.497 123.374 122.820 0.094 0.000 2.599 72 A HA 0.714 5.034 4.320 -0.001 0.000 0.290 72 A C -2.997 174.665 177.584 0.130 0.000 1.101 72 A CA -1.527 50.579 52.037 0.115 0.000 0.674 72 A CB 0.555 19.617 19.000 0.103 0.000 1.277 72 A HN 0.185 nan 8.150 nan 0.000 0.419 73 P HA 0.297 nan 4.420 nan 0.000 0.270 73 P C -0.761 176.618 177.300 0.132 0.000 1.223 73 P CA -0.178 63.011 63.100 0.148 0.000 0.785 73 P CB 0.397 32.236 31.700 0.232 0.000 0.923 74 R N 1.305 121.834 120.500 0.048 0.000 2.346 74 R HA 0.373 4.713 4.340 -0.001 0.000 0.311 74 R C -0.162 176.131 176.300 -0.013 0.000 0.983 74 R CA -0.862 55.255 56.100 0.028 0.000 0.880 74 R CB 1.108 31.398 30.300 -0.016 0.000 1.100 74 R HN 0.274 nan 8.270 nan 0.000 0.453 78 P HA 0.089 nan 4.420 nan 0.000 0.262 78 P C 0.769 178.070 177.300 0.001 0.000 1.182 78 P CA 1.912 64.984 63.100 -0.047 0.000 0.761 78 P CB 0.232 31.912 31.700 -0.033 0.000 0.795 79 G N 2.375 111.201 108.800 0.043 0.000 2.258 79 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.233 79 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.233 79 G C -0.054 174.920 174.900 0.124 0.000 1.006 79 G CA -0.360 44.806 45.100 0.111 0.000 0.620 79 G HN 0.516 nan 8.290 nan 0.000 0.511 80 D N 1.540 121.943 120.400 0.004 0.000 2.390 80 D HA 0.439 5.079 4.640 -0.001 0.000 0.249 80 D C 0.777 177.052 176.300 -0.043 0.000 1.144 80 D CA 0.592 54.537 54.000 -0.091 0.000 0.880 80 D CB 0.342 41.060 40.800 -0.135 0.000 1.182 80 D HN 0.606 nan 8.370 nan 0.000 0.451 81 W N 2.046 123.265 121.300 -0.136 0.000 2.975 81 W HA 0.646 5.306 4.660 -0.001 0.000 0.342 81 W C -1.837 174.518 176.519 -0.273 0.000 1.168 81 W CA -1.197 55.946 57.345 -0.336 0.000 1.141 81 W CB 0.935 30.121 29.460 -0.456 0.000 1.445 81 W HN 0.125 nan 8.180 nan 0.000 0.560 82 L N 2.248 123.450 121.223 -0.035 0.000 2.464 82 L HA 0.399 4.739 4.340 -0.001 0.000 0.266 82 L C -1.006 175.907 176.870 0.072 0.000 0.965 82 L CA -0.682 54.157 54.840 -0.002 0.000 0.833 82 L CB 2.037 44.034 42.059 -0.104 0.000 1.296 82 L HN 0.644 nan 8.230 nan 0.000 0.405 83 H N 4.993 124.171 119.070 0.180 0.000 2.519 83 H HA 0.566 5.122 4.556 -0.000 0.000 0.316 83 H C -1.556 173.795 175.328 0.038 0.000 1.065 83 H CA -0.734 55.419 56.048 0.174 0.000 1.264 83 H CB 1.518 31.485 29.762 0.341 0.000 1.413 83 H HN 0.503 nan 8.280 nan 0.000 0.465 84 V N 8.729 128.434 119.914 -0.348 0.000 2.293 84 V HA 0.196 4.316 4.120 -0.001 0.000 0.275 84 V C -2.119 173.719 176.094 -0.426 0.000 1.021 84 V CA -1.675 60.386 62.300 -0.398 0.000 0.815 84 V CB 0.731 32.304 31.823 -0.416 0.000 1.025 84 V HN 0.785 nan 8.190 nan 0.000 0.448 85 P HA 0.145 nan 4.420 nan 0.000 0.270 85 P C -0.021 177.221 177.300 -0.098 0.000 1.223 85 P CA -0.013 62.943 63.100 -0.240 0.000 0.785 85 P CB 0.557 32.172 31.700 -0.141 0.000 0.923 86 A N 2.527 125.313 122.820 -0.057 0.000 2.540 86 A HA 0.036 4.355 4.320 -0.001 0.000 0.239 86 A C 0.606 178.111 177.584 -0.131 0.000 1.061 86 A CA 0.542 52.476 52.037 -0.171 0.000 0.758 86 A CB -0.958 17.920 19.000 -0.204 0.000 0.991 86 A HN 0.835 nan 8.150 nan 0.000 0.502 87 H N -1.272 117.820 119.070 0.036 0.000 3.642 87 H HA -0.179 4.376 4.556 -0.001 0.000 0.185 87 H C 0.182 175.518 175.328 0.013 0.000 0.992 87 H CA 0.653 56.715 56.048 0.022 0.000 1.216 87 H CB -2.404 27.363 29.762 0.008 0.000 1.055 87 H HN 0.739 nan 8.280 nan 0.000 0.351 88 C N 3.575 122.920 119.300 0.076 0.000 2.499 88 C HA 0.393 4.853 4.460 -0.001 0.000 0.386 88 C C 1.382 176.444 174.990 0.120 0.000 1.293 88 C CA -0.616 58.435 59.018 0.055 0.000 1.884 88 C CB 0.360 28.102 27.740 0.003 0.000 2.509 88 C HN 0.184 nan 8.230 nan 0.000 0.566 89 R N 3.557 124.122 120.500 0.108 0.000 2.404 89 R HA 0.540 4.879 4.340 -0.001 0.000 0.291 89 R C -0.003 176.563 176.300 0.443 0.000 1.025 89 R CA -0.197 56.028 56.100 0.207 0.000 0.991 89 R CB 1.067 31.360 30.300 -0.013 0.000 1.053 89 R HN 0.941 nan 8.270 nan 0.000 0.479 90 H N 0.628 119.971 119.070 0.454 0.000 3.017 90 H HA 0.540 5.095 4.556 -0.001 0.000 0.346 90 H C -1.269 174.252 175.328 0.321 0.000 1.286 90 H CA -1.207 55.110 56.048 0.450 0.000 1.120 90 H CB 1.913 31.814 29.762 0.232 0.000 1.860 90 H HN 0.784 nan 8.280 nan 0.000 0.542 91 R N 0.579 121.063 120.500 -0.027 0.000 2.739 91 R HA 0.598 4.937 4.340 -0.001 0.000 0.271 91 R C -1.734 174.529 176.300 -0.062 0.000 1.010 91 R CA -1.123 54.829 56.100 -0.246 0.000 0.897 91 R CB 1.764 31.624 30.300 -0.732 0.000 1.236 91 R HN 0.217 nan 8.270 nan 0.000 0.466 92 V N 2.242 122.138 119.914 -0.029 0.000 2.368 92 V HA 0.265 4.385 4.120 -0.001 0.000 0.266 92 V C 1.152 177.222 176.094 -0.041 0.000 1.045 92 V CA 0.248 62.542 62.300 -0.011 0.000 0.899 92 V CB 0.692 32.533 31.823 0.030 0.000 1.006 92 V HN 1.031 nan 8.190 nan 0.000 0.470 93 A N 5.605 128.390 122.820 -0.058 0.000 1.929 93 A HA 0.161 4.481 4.320 -0.001 0.000 0.216 93 A C 0.568 178.324 177.584 0.287 0.000 1.176 93 A CA 1.202 53.293 52.037 0.090 0.000 0.628 93 A CB 0.020 19.129 19.000 0.182 0.000 0.816 93 A HN 1.102 nan 8.150 nan 0.000 0.444 94 W N -2.739 118.603 121.300 0.069 0.000 3.057 94 W HA 0.535 5.195 4.660 -0.001 0.000 0.328 94 W C -0.816 175.772 176.519 0.116 0.000 1.232 94 W CA -0.211 57.174 57.345 0.067 0.000 1.187 94 W CB 0.009 29.492 29.460 0.039 0.000 1.417 94 W HN 0.189 nan 8.180 nan 0.000 0.569 95 T N -1.137 113.589 114.554 0.287 0.000 2.906 95 T HA 0.300 4.650 4.350 -0.001 0.000 0.295 95 T C -0.694 174.182 174.700 0.293 0.000 1.075 95 T CA -0.773 61.452 62.100 0.209 0.000 1.005 95 T CB 1.888 70.878 68.868 0.203 0.000 1.136 95 T HN 0.747 nan 8.240 nan 0.000 0.498 96 D N 0.215 120.727 120.400 0.187 0.000 2.586 96 D HA 0.055 4.695 4.640 -0.001 0.000 0.234 96 D C 1.332 177.696 176.300 0.106 0.000 1.132 96 D CA 0.706 54.791 54.000 0.142 0.000 0.860 96 D CB 0.782 41.613 40.800 0.053 0.000 1.159 96 D HN 0.851 nan 8.370 nan 0.000 0.490 97 G N 2.508 111.360 108.800 0.086 0.000 2.985 97 G HA2 0.060 4.020 3.960 -0.001 0.000 0.209 97 G HA3 0.060 4.020 3.960 -0.001 0.000 0.209 97 G C 1.087 176.005 174.900 0.029 0.000 1.165 97 G CA 0.435 45.567 45.100 0.053 0.000 0.776 97 G HN 0.550 nan 8.290 nan 0.000 0.541 98 G N -0.196 108.618 108.800 0.023 0.000 2.848 98 G HA2 0.423 4.382 3.960 -0.001 0.000 0.213 98 G HA3 0.423 4.382 3.960 -0.001 0.000 0.213 98 G C 0.327 175.230 174.900 0.005 0.000 1.101 98 G CA 0.326 45.431 45.100 0.009 0.000 0.778 98 G HN 0.584 nan 8.290 nan 0.000 0.536 99 E N -0.288 119.917 120.200 0.008 0.000 2.423 99 E HA 0.447 4.797 4.350 -0.001 0.000 0.280 99 E C -3.257 173.348 176.600 0.007 0.000 1.030 99 E CA -2.198 54.202 56.400 0.000 0.000 0.812 99 E CB 1.359 31.048 29.700 -0.018 0.000 1.313 99 E HN -0.167 nan 8.360 nan 0.000 0.456 100 P HA 0.074 nan 4.420 nan 0.000 0.267 100 P C -0.805 176.491 177.300 -0.006 0.000 1.200 100 P CA -0.011 63.101 63.100 0.019 0.000 0.772 100 P CB 0.496 32.215 31.700 0.033 0.000 0.855 101 T N 2.328 116.877 114.554 -0.007 0.000 2.772 101 T HA 0.352 4.702 4.350 -0.001 0.000 0.288 101 T C -0.225 174.423 174.700 -0.086 0.000 0.994 101 T CA -0.375 61.653 62.100 -0.121 0.000 0.951 101 T CB 0.373 69.134 68.868 -0.179 0.000 0.933 101 T HN -0.004 nan 8.240 nan 0.000 0.447 102 V N 4.467 124.327 119.914 -0.090 0.000 2.394 102 V HA 0.547 4.666 4.120 -0.001 0.000 0.282 102 V C -0.809 175.259 176.094 -0.044 0.000 1.031 102 V CA -0.884 61.441 62.300 0.041 0.000 0.881 102 V CB 0.924 32.843 31.823 0.160 0.000 0.982 102 V HN 0.809 nan 8.190 nan 0.000 0.451 103 W N 4.315 125.601 121.300 -0.023 0.000 2.719 103 W HA 0.774 5.433 4.660 -0.001 0.000 0.352 103 W C -0.702 175.804 176.519 -0.021 0.000 1.085 103 W CA -0.922 56.405 57.345 -0.030 0.000 1.187 103 W CB 1.395 30.818 29.460 -0.063 0.000 1.417 103 W HN 0.355 nan 8.180 nan 0.000 0.557 104 L N 2.507 123.889 121.223 0.265 0.000 2.356 104 L HA 0.876 5.215 4.340 -0.001 0.000 0.277 104 L C -0.660 176.333 176.870 0.205 0.000 0.996 104 L CA -0.755 54.207 54.840 0.203 0.000 0.822 104 L CB 1.045 43.230 42.059 0.211 0.000 1.256 104 L HN 0.529 nan 8.230 nan 0.000 0.413 105 A N 4.691 127.611 122.820 0.167 0.000 2.371 105 A HA 0.853 5.173 4.320 -0.001 0.000 0.311 105 A C -1.579 176.048 177.584 0.072 0.000 1.068 105 A CA -0.555 51.530 52.037 0.079 0.000 0.744 105 A CB 1.783 20.791 19.000 0.013 0.000 1.239 105 A HN 0.471 nan 8.150 nan 0.000 0.435 106 V N 3.721 123.646 119.914 0.017 0.000 2.487 106 V HA 0.437 4.557 4.120 -0.001 0.000 0.298 106 V C -0.772 175.218 176.094 -0.173 0.000 1.028 106 V CA -0.614 61.697 62.300 0.018 0.000 0.860 106 V CB 1.554 33.436 31.823 0.098 0.000 0.991 106 V HN 0.910 nan 8.190 nan 0.000 0.427 107 H N 3.322 122.440 119.070 0.080 0.000 2.481 107 H HA 0.696 5.252 4.556 -0.001 0.000 0.333 107 H C -0.300 175.050 175.328 0.037 0.000 1.066 107 H CA -0.260 55.820 56.048 0.054 0.000 1.209 107 H CB 2.014 31.793 29.762 0.028 0.000 1.445 107 H HN 0.975 nan 8.280 nan 0.000 0.488 108 C N 1.224 120.600 119.300 0.126 0.000 3.332 108 C HA 0.348 4.808 4.460 -0.001 0.000 0.329 108 C C -0.422 174.604 174.990 0.061 0.000 1.434 108 C CA -1.106 57.956 59.018 0.073 0.000 1.314 108 C CB 1.472 29.232 27.740 0.034 0.000 1.664 108 C HN 0.607 nan 8.230 nan 0.000 0.457 109 D N 0.624 121.047 120.400 0.038 0.000 2.449 109 D HA 0.360 5.000 4.640 -0.001 0.000 0.236 109 D C 1.127 177.452 176.300 0.041 0.000 1.149 109 D CA 0.820 54.840 54.000 0.033 0.000 0.878 109 D CB 1.184 41.998 40.800 0.022 0.000 1.198 109 D HN 0.906 nan 8.370 nan 0.000 0.446 110 A N 1.781 124.625 122.820 0.040 0.000 2.066 110 A HA 0.190 4.510 4.320 -0.001 0.000 0.218 110 A C 1.217 178.831 177.584 0.049 0.000 1.157 110 A CA 1.113 53.182 52.037 0.054 0.000 0.670 110 A CB -0.245 18.785 19.000 0.048 0.000 0.804 110 A HN 0.626 nan 8.150 nan 0.000 0.453 111 A N 0.000 122.841 122.820 0.035 0.000 2.254 111 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 111 A CA 0.000 52.052 52.037 0.025 0.000 0.836 111 A CB 0.000 19.012 19.000 0.019 0.000 0.831 111 A HN 0.000 nan 8.150 nan 0.000 0.486