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 3mur_1_P DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDIIAK 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 175.958 176.300 -0.570 0.000 0.893 7 R CA 0.000 55.947 56.100 -0.254 0.000 0.921 7 R CB 0.000 30.220 30.300 -0.134 0.000 0.687 8 P HA 0.313 nan 4.420 nan 0.000 0.276 8 P C -0.941 176.121 177.300 -0.397 0.000 1.244 8 P CA -0.333 62.196 63.100 -0.952 0.000 0.801 8 P CB 0.787 32.172 31.700 -0.525 0.000 1.006 9 N N -0.534 118.085 118.700 -0.136 0.000 2.494 9 N HA 0.116 4.856 4.740 0.000 0.000 0.270 9 N C 0.823 176.407 175.510 0.124 0.000 1.285 9 N CA -0.421 52.668 53.050 0.066 0.000 0.812 9 N CB 1.028 39.625 38.487 0.183 0.000 1.557 9 N HN 0.377 nan 8.380 nan 0.000 0.487 10 H N -0.063 119.092 119.070 0.142 0.000 2.421 10 H HA -0.003 4.553 4.556 0.000 0.000 0.298 10 H C 0.042 175.521 175.328 0.251 0.000 1.087 10 H CA 1.151 57.306 56.048 0.179 0.000 1.330 10 H CB 0.424 30.263 29.762 0.128 0.000 1.388 10 H HN 0.369 nan 8.280 nan 0.000 0.526 11 T N 2.323 117.081 114.554 0.341 0.000 2.902 11 T HA 0.515 4.865 4.350 0.000 0.000 0.283 11 T C 0.526 175.395 174.700 0.281 0.000 1.009 11 T CA -0.759 61.517 62.100 0.294 0.000 1.051 11 T CB 1.980 71.010 68.868 0.269 0.000 0.999 11 T HN 0.164 nan 8.240 nan 0.000 0.474 12 I N -0.181 120.505 120.570 0.194 0.000 2.530 12 I HA 0.644 4.814 4.170 0.000 0.000 0.297 12 I C -1.199 174.925 176.117 0.011 0.000 1.011 12 I CA -1.486 59.855 61.300 0.067 0.000 1.107 12 I CB 1.510 39.462 38.000 -0.080 0.000 1.285 12 I HN 0.580 nan 8.210 nan 0.000 0.436 13 Y N 6.772 126.983 120.300 -0.148 0.000 2.353 13 Y HA 0.720 5.269 4.550 -0.000 0.000 0.340 13 Y C -0.983 174.741 175.900 -0.294 0.000 0.972 13 Y CA -0.778 57.121 58.100 -0.336 0.000 1.157 13 Y CB 0.943 39.242 38.460 -0.267 0.000 1.157 13 Y HN 0.537 nan 8.280 nan 0.000 0.495 14 I N 7.651 127.697 120.570 -0.874 0.000 2.412 14 I HA 0.393 4.563 4.170 0.000 0.000 0.296 14 I C -0.407 175.137 176.117 -0.954 0.000 0.987 14 I CA -0.610 60.269 61.300 -0.702 0.000 1.180 14 I CB 1.270 39.016 38.000 -0.424 0.000 1.340 14 I HN 0.690 nan 8.210 nan 0.000 0.455 15 N N 3.683 122.011 118.700 -0.620 0.000 3.167 15 N HA 0.329 5.069 4.740 0.000 0.000 0.323 15 N C -0.360 175.061 175.510 -0.147 0.000 1.478 15 N CA -1.010 51.806 53.050 -0.389 0.000 0.753 15 N CB 0.540 38.881 38.487 -0.243 0.000 1.721 15 N HN 0.607 nan 8.380 nan 0.000 0.618 16 N N -1.167 117.496 118.700 -0.062 0.000 2.708 16 N HA -0.160 4.580 4.740 0.000 0.000 0.255 16 N C -1.636 173.889 175.510 0.026 0.000 1.046 16 N CA 0.391 53.438 53.050 -0.005 0.000 0.715 16 N CB -1.394 37.099 38.487 0.010 0.000 0.895 16 N HN 0.512 nan 8.380 nan 0.000 0.545 17 L N -0.129 121.106 121.223 0.020 0.000 2.333 17 L HA 0.465 4.805 4.340 0.000 0.000 0.269 17 L C 0.786 177.674 176.870 0.030 0.000 1.010 17 L CA -1.171 53.710 54.840 0.068 0.000 0.818 17 L CB 1.257 43.360 42.059 0.072 0.000 1.306 17 L HN 0.198 nan 8.230 nan 0.000 0.430 18 N N 1.433 120.147 118.700 0.023 0.000 2.414 18 N HA -0.060 4.680 4.740 0.000 0.000 0.268 18 N C 0.483 175.949 175.510 -0.074 0.000 1.286 18 N CA 0.504 53.532 53.050 -0.037 0.000 0.896 18 N CB 0.862 39.306 38.487 -0.071 0.000 1.093 18 N HN 0.639 nan 8.380 nan 0.000 0.480 19 E N 2.565 122.737 120.200 -0.047 0.000 2.371 19 E HA -0.017 4.333 4.350 0.000 0.000 0.194 19 E C 0.538 177.104 176.600 -0.056 0.000 1.012 19 E CA 0.623 56.998 56.400 -0.042 0.000 0.860 19 E CB 0.329 30.017 29.700 -0.019 0.000 0.811 19 E HN 0.529 nan 8.360 nan 0.000 0.502 20 K N 0.781 121.139 120.400 -0.069 0.000 2.437 20 K HA 0.095 4.415 4.320 0.000 0.000 0.198 20 K C -0.196 176.342 176.600 -0.103 0.000 1.024 20 K CA -0.045 56.202 56.287 -0.067 0.000 1.148 20 K CB 0.442 32.914 32.500 -0.048 0.000 0.860 20 K HN 0.027 nan 8.250 nan 0.000 0.515 21 I N 2.170 122.643 120.570 -0.161 0.000 2.371 21 I HA 0.092 4.262 4.170 0.000 0.000 0.290 21 I C 0.461 176.506 176.117 -0.121 0.000 1.028 21 I CA -0.527 60.642 61.300 -0.219 0.000 1.345 21 I CB 0.724 38.455 38.000 -0.448 0.000 1.407 21 I HN -0.078 nan 8.210 nan 0.000 0.501 22 K N 5.329 125.680 120.400 -0.082 0.000 2.489 22 K HA -0.044 4.276 4.320 0.000 0.000 0.278 22 K C 1.303 177.887 176.600 -0.026 0.000 1.000 22 K CA -0.004 56.258 56.287 -0.040 0.000 1.012 22 K CB 1.125 33.611 32.500 -0.023 0.000 0.903 22 K HN 0.478 nan 8.250 nan 0.000 0.485 23 K N 2.594 122.987 120.400 -0.011 0.000 2.052 23 K HA -0.321 3.999 4.320 0.000 0.000 0.215 23 K C 1.407 178.016 176.600 0.015 0.000 1.053 23 K CA 2.389 58.679 56.287 0.006 0.000 0.934 23 K CB -0.092 32.413 32.500 0.009 0.000 0.717 23 K HN 0.631 nan 8.250 nan 0.000 0.450 24 D N 0.458 120.865 120.400 0.011 0.000 2.126 24 D HA -0.234 4.406 4.640 0.000 0.000 0.190 24 D C 1.868 178.184 176.300 0.027 0.000 1.001 24 D CA 1.933 55.941 54.000 0.014 0.000 0.841 24 D CB -0.105 40.700 40.800 0.008 0.000 0.949 24 D HN 0.482 nan 8.370 nan 0.000 0.446 25 E N -1.016 119.201 120.200 0.029 0.000 2.072 25 E HA -0.143 4.207 4.350 0.000 0.000 0.190 25 E C 2.246 178.902 176.600 0.092 0.000 0.982 25 E CA 0.480 56.913 56.400 0.055 0.000 0.803 25 E CB -0.289 29.437 29.700 0.043 0.000 0.755 25 E HN 0.213 nan 8.360 nan 0.000 0.453 26 L N 1.669 122.929 121.223 0.061 0.000 2.013 26 L HA -0.236 4.105 4.340 0.000 0.000 0.212 26 L C 1.953 178.928 176.870 0.176 0.000 1.073 26 L CA 1.998 56.900 54.840 0.104 0.000 0.753 26 L CB -0.481 41.600 42.059 0.037 0.000 0.890 26 L HN 0.039 nan 8.230 nan 0.000 0.432 27 K N -0.316 120.154 120.400 0.117 0.000 2.015 27 K HA -0.261 4.059 4.320 0.000 0.000 0.216 27 K C 2.023 178.729 176.600 0.177 0.000 1.052 27 K CA 2.326 58.685 56.287 0.120 0.000 0.937 27 K CB -0.372 32.169 32.500 0.068 0.000 0.719 27 K HN 0.377 nan 8.250 nan 0.000 0.446 28 K N 0.698 121.184 120.400 0.143 0.000 2.089 28 K HA -0.160 4.160 4.320 0.000 0.000 0.210 28 K C 2.319 179.069 176.600 0.251 0.000 1.048 28 K CA 1.968 58.350 56.287 0.158 0.000 0.926 28 K CB -0.260 32.300 32.500 0.100 0.000 0.714 28 K HN 0.092 nan 8.250 nan 0.000 0.448 29 S N 1.539 117.427 115.700 0.314 0.000 2.383 29 S HA -0.113 4.357 4.470 0.000 0.000 0.229 29 S C 2.021 176.922 174.600 0.502 0.000 1.030 29 S CA 1.168 59.648 58.200 0.466 0.000 1.002 29 S CB -0.278 63.342 63.200 0.700 0.000 0.829 29 S HN 0.190 nan 8.310 nan 0.000 0.467 30 L N 0.078 121.536 121.223 0.391 0.000 2.095 30 L HA 0.017 4.357 4.340 0.000 0.000 0.204 30 L C 2.498 179.563 176.870 0.325 0.000 1.080 30 L CA 1.281 56.286 54.840 0.275 0.000 0.759 30 L CB -0.646 41.502 42.059 0.149 0.000 0.914 30 L HN 0.286 nan 8.230 nan 0.000 0.439 31 H N 0.293 119.468 119.070 0.174 0.000 2.353 31 H HA -0.198 4.359 4.556 0.001 0.000 0.298 31 H C 2.174 177.582 175.328 0.133 0.000 1.103 31 H CA 1.811 57.939 56.048 0.132 0.000 1.293 31 H CB 0.170 29.980 29.762 0.080 0.000 1.372 31 H HN 0.327 nan 8.280 nan 0.000 0.501 32 A N 0.383 123.356 122.820 0.255 0.000 1.930 32 A HA -0.090 4.230 4.320 0.000 0.000 0.217 32 A C 2.261 179.879 177.584 0.056 0.000 1.175 32 A CA 1.352 53.480 52.037 0.152 0.000 0.627 32 A CB -0.300 18.790 19.000 0.149 0.000 0.815 32 A HN 0.443 nan 8.150 nan 0.000 0.443 33 I N -1.953 118.647 120.570 0.049 0.000 2.439 33 I HA -0.071 4.099 4.170 0.000 0.000 0.251 33 I C 1.468 177.422 176.117 -0.271 0.000 1.139 33 I CA 1.362 62.564 61.300 -0.163 0.000 1.438 33 I CB -0.930 36.906 38.000 -0.273 0.000 1.085 33 I HN 0.318 nan 8.210 nan 0.000 0.427 34 F N 0.418 120.397 119.950 0.048 0.000 2.704 34 F HA 0.042 4.569 4.527 -0.000 0.000 0.304 34 F C 2.483 178.389 175.800 0.177 0.000 1.094 34 F CA 0.267 58.394 58.000 0.211 0.000 1.275 34 F CB -0.230 38.837 39.000 0.112 0.000 1.073 34 F HN -0.023 nan 8.300 nan 0.000 0.586 35 S N 0.903 116.645 115.700 0.071 0.000 2.442 35 S HA -0.232 4.238 4.470 0.000 0.000 0.236 35 S C 1.930 176.546 174.600 0.027 0.000 1.007 35 S CA 0.909 59.090 58.200 -0.031 0.000 0.965 35 S CB -0.705 62.426 63.200 -0.115 0.000 0.773 35 S HN 0.585 nan 8.310 nan 0.000 0.504 36 R N -0.121 120.323 120.500 -0.094 0.000 2.316 36 R HA 0.168 4.508 4.340 0.000 0.000 0.202 36 R C 0.883 176.891 176.300 -0.487 0.000 1.029 36 R CA 0.935 56.829 56.100 -0.344 0.000 1.018 36 R CB -0.666 29.325 30.300 -0.516 0.000 0.888 36 R HN 0.482 nan 8.270 nan 0.000 0.471 37 F N 0.156 120.151 119.950 0.074 0.000 2.694 37 F HA 0.456 4.983 4.527 -0.000 0.000 0.292 37 F C 1.214 177.030 175.800 0.028 0.000 1.121 37 F CA 0.463 58.469 58.000 0.009 0.000 1.352 37 F CB 1.078 40.033 39.000 -0.074 0.000 1.107 37 F HN 0.247 nan 8.300 nan 0.000 0.597 38 G N -0.737 108.282 108.800 0.366 0.000 2.322 38 G HA2 0.181 4.141 3.960 0.000 0.000 0.295 38 G HA3 0.181 4.141 3.960 0.000 0.000 0.295 38 G C -1.684 173.416 174.900 0.333 0.000 1.369 38 G CA -0.884 44.410 45.100 0.322 0.000 0.821 38 G HN -0.286 nan 8.290 nan 0.000 0.536 39 Q N 0.683 120.627 119.800 0.240 0.000 2.348 39 Q HA 0.249 4.589 4.340 0.000 0.000 0.251 39 Q C 0.431 176.495 176.000 0.108 0.000 1.113 39 Q CA 0.105 55.996 55.803 0.146 0.000 0.902 39 Q CB 0.661 29.466 28.738 0.111 0.000 1.333 39 Q HN 0.423 nan 8.270 nan 0.000 0.457 40 I N 4.145 124.694 120.570 -0.034 0.000 2.517 40 I HA -0.129 4.041 4.170 0.000 0.000 0.285 40 I C 1.589 177.675 176.117 -0.052 0.000 1.106 40 I CA -0.004 61.169 61.300 -0.211 0.000 1.402 40 I CB 0.526 38.306 38.000 -0.367 0.000 1.399 40 I HN 0.500 nan 8.210 nan 0.000 0.535 41 L N 4.412 125.605 121.223 -0.051 0.000 2.044 41 L HA 0.023 4.363 4.340 0.000 0.000 0.205 41 L C 0.480 177.347 176.870 -0.004 0.000 1.075 41 L CA 1.232 56.068 54.840 -0.007 0.000 0.747 41 L CB -0.185 41.870 42.059 -0.006 0.000 0.903 41 L HN 0.669 nan 8.230 nan 0.000 0.435 42 D N -1.827 118.555 120.400 -0.030 0.000 2.706 42 D HA 0.366 5.006 4.640 0.000 0.000 0.227 42 D C -1.390 174.895 176.300 -0.025 0.000 1.233 42 D CA -0.429 53.566 54.000 -0.009 0.000 0.768 42 D CB 1.700 42.493 40.800 -0.011 0.000 1.490 42 D HN -0.144 nan 8.370 nan 0.000 0.458 43 I N 2.668 123.244 120.570 0.010 0.000 2.355 43 I HA 0.280 4.450 4.170 0.000 0.000 0.288 43 I C -0.485 175.655 176.117 0.039 0.000 0.999 43 I CA -0.798 60.508 61.300 0.011 0.000 1.163 43 I CB 1.358 39.378 38.000 0.033 0.000 1.316 43 I HN 0.187 nan 8.210 nan 0.000 0.454 44 L N 7.833 129.102 121.223 0.077 0.000 2.257 44 L HA 0.537 4.877 4.340 0.000 0.000 0.290 44 L C -0.360 176.599 176.870 0.149 0.000 1.044 44 L CA -0.412 54.491 54.840 0.106 0.000 0.810 44 L CB 1.364 43.480 42.059 0.095 0.000 1.193 44 L HN 0.267 nan 8.230 nan 0.000 0.425 45 V N 2.894 122.866 119.914 0.097 0.000 2.623 45 V HA 0.524 4.644 4.120 0.000 0.000 0.304 45 V C -0.148 175.987 176.094 0.067 0.000 1.054 45 V CA -0.370 61.978 62.300 0.080 0.000 0.882 45 V CB 2.294 34.146 31.823 0.048 0.000 1.002 45 V HN 0.865 nan 8.190 nan 0.000 0.424 46 S N 3.593 119.337 115.700 0.074 0.000 2.671 46 S HA 0.695 5.165 4.470 0.000 0.000 0.299 46 S C 0.047 174.672 174.600 0.041 0.000 1.116 46 S CA -0.670 57.563 58.200 0.054 0.000 0.912 46 S CB 2.012 65.250 63.200 0.063 0.000 1.130 46 S HN 0.709 nan 8.310 nan 0.000 0.501 47 R N 0.897 121.414 120.500 0.029 0.000 2.629 47 R HA 0.228 4.568 4.340 0.000 0.000 0.386 47 R C 0.004 176.317 176.300 0.021 0.000 1.071 47 R CA -0.105 56.006 56.100 0.019 0.000 1.104 47 R CB 0.732 31.035 30.300 0.006 0.000 1.370 47 R HN 0.669 nan 8.270 nan 0.000 0.574 48 S N -0.160 115.558 115.700 0.029 0.000 2.579 48 S HA 0.006 4.476 4.470 0.000 0.000 0.275 48 S C 1.379 175.998 174.600 0.030 0.000 1.345 48 S CA -0.647 57.569 58.200 0.027 0.000 1.031 48 S CB 1.119 64.337 63.200 0.030 0.000 0.892 48 S HN 0.220 nan 8.310 nan 0.000 0.529 49 L N 1.276 122.514 121.223 0.025 0.000 2.082 49 L HA -0.229 4.111 4.340 0.000 0.000 0.223 49 L C 2.476 179.367 176.870 0.034 0.000 1.086 49 L CA 2.494 57.349 54.840 0.025 0.000 0.793 49 L CB -0.715 41.356 42.059 0.021 0.000 0.896 49 L HN 0.931 nan 8.230 nan 0.000 0.441 50 K N -1.772 118.653 120.400 0.042 0.000 2.076 50 K HA -0.021 4.299 4.320 0.000 0.000 0.204 50 K C 1.562 178.209 176.600 0.078 0.000 1.051 50 K CA 1.264 57.584 56.287 0.055 0.000 0.949 50 K CB 0.009 32.541 32.500 0.053 0.000 0.726 50 K HN 0.201 nan 8.250 nan 0.000 0.443 51 M N 1.766 121.414 119.600 0.081 0.000 2.383 51 M HA 0.118 4.598 4.480 0.000 0.000 0.247 51 M C -0.263 176.084 176.300 0.077 0.000 1.117 51 M CA 0.072 55.439 55.300 0.111 0.000 0.995 51 M CB -0.122 32.555 32.600 0.128 0.000 1.480 51 M HN 0.068 nan 8.290 nan 0.000 0.485 52 R N -0.706 119.824 120.500 0.050 0.000 2.637 52 R HA 0.529 4.869 4.340 0.000 0.000 0.269 52 R C 0.957 177.263 176.300 0.011 0.000 1.089 52 R CA 0.523 56.638 56.100 0.025 0.000 1.177 52 R CB -0.049 30.261 30.300 0.017 0.000 1.091 52 R HN 0.247 nan 8.270 nan 0.000 0.540 53 G N 0.150 108.945 108.800 -0.008 0.000 2.187 53 G HA2 -0.330 3.630 3.960 0.000 0.000 0.261 53 G HA3 -0.330 3.630 3.960 0.000 0.000 0.261 53 G C -0.287 174.573 174.900 -0.067 0.000 1.000 53 G CA 0.956 46.043 45.100 -0.022 0.000 0.718 53 G HN 0.905 nan 8.290 nan 0.000 0.519 54 Q N -1.761 117.982 119.800 -0.094 0.000 2.418 54 Q HA 0.816 5.156 4.340 0.000 0.000 0.282 54 Q C -0.823 175.039 176.000 -0.230 0.000 1.044 54 Q CA -0.639 55.017 55.803 -0.245 0.000 0.813 54 Q CB 2.018 30.608 28.738 -0.247 0.000 1.428 54 Q HN 1.447 nan 8.270 nan 0.000 0.402 55 A N 1.396 123.973 122.820 -0.406 0.000 2.549 55 A HA 0.784 5.104 4.320 0.000 0.000 0.297 55 A C -1.861 175.459 177.584 -0.439 0.000 1.061 55 A CA -0.662 51.208 52.037 -0.279 0.000 0.690 55 A CB 1.317 20.216 19.000 -0.167 0.000 1.287 55 A HN 0.566 nan 8.150 nan 0.000 0.402 56 F N 0.977 120.887 119.950 -0.067 0.000 2.458 56 F HA 0.570 5.096 4.527 -0.000 0.000 0.336 56 F C 0.038 175.762 175.800 -0.126 0.000 1.114 56 F CA -0.545 57.427 58.000 -0.047 0.000 0.987 56 F CB 2.365 41.379 39.000 0.023 0.000 1.130 56 F HN 0.265 nan 8.300 nan 0.000 0.458 57 V N 5.346 125.249 119.914 -0.019 0.000 2.407 57 V HA 0.386 4.506 4.120 0.000 0.000 0.291 57 V C -0.100 175.894 176.094 -0.165 0.000 1.018 57 V CA -0.734 61.439 62.300 -0.211 0.000 0.842 57 V CB 1.389 32.917 31.823 -0.493 0.000 0.996 57 V HN 0.525 nan 8.190 nan 0.000 0.426 58 I N 5.388 125.853 120.570 -0.175 0.000 2.315 58 I HA 0.429 4.599 4.170 0.000 0.000 0.291 58 I C -0.404 175.603 176.117 -0.182 0.000 1.006 58 I CA 0.031 61.291 61.300 -0.067 0.000 1.265 58 I CB 0.666 38.655 38.000 -0.019 0.000 1.387 58 I HN 0.362 nan 8.210 nan 0.000 0.475 59 F N 4.915 124.927 119.950 0.103 0.000 2.450 59 F HA 0.360 4.887 4.527 0.001 0.000 0.328 59 F C 1.481 177.372 175.800 0.151 0.000 1.068 59 F CA -0.493 57.573 58.000 0.110 0.000 1.007 59 F CB 1.242 40.303 39.000 0.101 0.000 1.251 59 F HN 0.405 nan 8.300 nan 0.000 0.492 60 K N 0.013 120.625 120.400 0.353 0.000 2.062 60 K HA -0.025 4.295 4.320 0.000 0.000 0.205 60 K C -0.097 176.672 176.600 0.281 0.000 1.051 60 K CA 1.134 57.569 56.287 0.248 0.000 0.941 60 K CB 0.176 32.784 32.500 0.180 0.000 0.719 60 K HN 0.487 nan 8.250 nan 0.000 0.440 61 E N 0.496 120.843 120.200 0.246 0.000 2.202 61 E HA 0.071 4.421 4.350 0.000 0.000 0.272 61 E C 0.950 177.574 176.600 0.040 0.000 0.951 61 E CA -0.266 56.210 56.400 0.126 0.000 0.813 61 E CB 2.089 31.827 29.700 0.063 0.000 1.151 61 E HN -0.153 nan 8.360 nan 0.000 0.398 62 V N 1.466 121.310 119.914 -0.116 0.000 2.453 62 V HA -0.222 3.898 4.120 0.000 0.000 0.247 62 V C 2.296 178.323 176.094 -0.110 0.000 1.048 62 V CA 2.174 64.350 62.300 -0.206 0.000 1.049 62 V CB -0.688 30.941 31.823 -0.323 0.000 0.672 62 V HN 0.710 nan 8.190 nan 0.000 0.457 63 S N 1.538 117.186 115.700 -0.085 0.000 2.400 63 S HA -0.219 4.251 4.470 0.000 0.000 0.232 63 S C 2.104 176.634 174.600 -0.116 0.000 1.025 63 S CA 1.666 59.824 58.200 -0.070 0.000 0.993 63 S CB -0.746 62.429 63.200 -0.041 0.000 0.808 63 S HN 0.729 nan 8.310 nan 0.000 0.478 64 S N 2.495 118.094 115.700 -0.168 0.000 2.406 64 S HA 0.220 4.690 4.470 0.000 0.000 0.228 64 S C 2.058 176.220 174.600 -0.730 0.000 1.020 64 S CA 0.590 58.596 58.200 -0.325 0.000 0.965 64 S CB -0.793 62.255 63.200 -0.253 0.000 0.798 64 S HN 0.758 nan 8.310 nan 0.000 0.488 65 A N 1.820 124.249 122.820 -0.652 0.000 1.929 65 A HA 0.038 4.358 4.320 0.000 0.000 0.216 65 A C 2.375 179.779 177.584 -0.300 0.000 1.176 65 A CA 1.780 53.489 52.037 -0.547 0.000 0.628 65 A CB -1.488 17.481 19.000 -0.052 0.000 0.816 65 A HN 0.525 nan 8.150 nan 0.000 0.444 66 T N 0.493 114.969 114.554 -0.129 0.000 2.746 66 T HA -0.159 4.191 4.350 0.000 0.000 0.267 66 T C 2.023 176.622 174.700 -0.168 0.000 1.039 66 T CA 1.313 63.387 62.100 -0.042 0.000 1.142 66 T CB -0.417 68.485 68.868 0.057 0.000 0.866 66 T HN 0.556 nan 8.240 nan 0.000 0.444 67 N N 1.304 119.883 118.700 -0.201 0.000 2.069 67 N HA -0.126 4.614 4.740 0.000 0.000 0.191 67 N C 2.088 177.330 175.510 -0.447 0.000 1.031 67 N CA 1.700 54.642 53.050 -0.181 0.000 0.852 67 N CB -0.296 38.173 38.487 -0.031 0.000 1.018 67 N HN 0.405 nan 8.380 nan 0.000 0.423 68 A N 1.373 123.698 122.820 -0.825 0.000 1.933 68 A HA -0.088 4.232 4.320 0.000 0.000 0.218 68 A C 2.417 179.655 177.584 -0.576 0.000 1.175 68 A CA 0.918 52.188 52.037 -1.279 0.000 0.628 68 A CB -0.722 17.766 19.000 -0.853 0.000 0.814 68 A HN 0.406 nan 8.150 nan 0.000 0.444 69 L N -0.753 120.233 121.223 -0.395 0.000 1.994 69 L HA -0.133 4.207 4.340 0.000 0.000 0.208 69 L C 2.494 179.233 176.870 -0.218 0.000 1.071 69 L CA 1.743 56.400 54.840 -0.305 0.000 0.745 69 L CB -0.207 41.581 42.059 -0.451 0.000 0.892 69 L HN 0.283 nan 8.230 nan 0.000 0.431 70 R N -1.110 119.279 120.500 -0.185 0.000 2.307 70 R HA 0.020 4.360 4.340 0.000 0.000 0.199 70 R C 1.978 178.233 176.300 -0.073 0.000 1.000 70 R CA 0.840 56.881 56.100 -0.099 0.000 1.023 70 R CB 0.037 30.302 30.300 -0.058 0.000 0.908 70 R HN 0.336 nan 8.270 nan 0.000 0.473 71 S N -0.351 115.277 115.700 -0.121 0.000 2.483 71 S HA 0.174 4.644 4.470 0.000 0.000 0.221 71 S C 1.274 175.851 174.600 -0.039 0.000 1.030 71 S CA 0.492 58.659 58.200 -0.054 0.000 0.925 71 S CB 0.452 63.650 63.200 -0.004 0.000 0.795 71 S HN 0.197 nan 8.310 nan 0.000 0.511 72 M N 0.913 120.454 119.600 -0.098 0.000 2.414 72 M HA 0.259 4.739 4.480 0.000 0.000 0.357 72 M C -0.204 176.139 176.300 0.071 0.000 1.059 72 M CA -0.154 55.115 55.300 -0.051 0.000 0.959 72 M CB 0.736 33.135 32.600 -0.334 0.000 1.522 72 M HN 0.007 nan 8.290 nan 0.000 0.551 73 Q N 1.549 121.369 119.800 0.033 0.000 2.239 73 Q HA 0.203 4.543 4.340 0.000 0.000 0.286 73 Q C 1.036 177.088 176.000 0.086 0.000 1.102 73 Q CA 1.981 57.808 55.803 0.040 0.000 0.936 73 Q CB -0.029 28.710 28.738 0.001 0.000 1.127 73 Q HN 0.583 nan 8.270 nan 0.000 0.380 74 G N 3.740 112.598 108.800 0.097 0.000 2.176 74 G HA2 -0.317 3.643 3.960 0.000 0.000 0.253 74 G HA3 -0.317 3.643 3.960 0.000 0.000 0.253 74 G C -0.121 174.857 174.900 0.129 0.000 0.979 74 G CA -0.156 44.998 45.100 0.091 0.000 0.641 74 G HN 0.651 nan 8.290 nan 0.000 0.530 75 F N 2.806 122.773 119.950 0.029 0.000 2.612 75 F HA 0.396 4.923 4.527 -0.000 0.000 0.389 75 F C -1.434 174.425 175.800 0.097 0.000 1.055 75 F CA -1.019 57.008 58.000 0.045 0.000 1.232 75 F CB 0.645 39.658 39.000 0.021 0.000 1.044 75 F HN -0.033 nan 8.300 nan 0.000 0.560 76 P HA 0.008 nan 4.420 nan 0.000 0.263 76 P C -1.159 176.195 177.300 0.089 0.000 1.247 76 P CA 0.523 63.553 63.100 -0.116 0.000 0.876 76 P CB -0.173 31.375 31.700 -0.254 0.000 0.928 77 F N 4.813 124.811 119.950 0.079 0.000 2.539 77 F HA 0.347 4.874 4.527 -0.000 0.000 0.328 77 F C -0.369 175.549 175.800 0.197 0.000 1.148 77 F CA -0.892 57.202 58.000 0.158 0.000 0.940 77 F CB 0.744 39.908 39.000 0.274 0.000 1.194 77 F HN 0.221 nan 8.300 nan 0.000 0.438 78 Y N 5.851 125.884 120.300 -0.444 0.000 3.001 78 Y HA -0.291 4.259 4.550 0.000 0.000 0.199 78 Y C 0.817 176.644 175.900 -0.122 0.000 1.320 78 Y CA 1.266 59.177 58.100 -0.315 0.000 0.974 78 Y CB -1.442 36.792 38.460 -0.377 0.000 1.291 78 Y HN 0.776 nan 8.280 nan 0.000 0.465 79 D N -1.962 118.440 120.400 0.004 0.000 2.978 79 D HA -0.230 4.410 4.640 0.000 0.000 0.205 79 D C 0.112 176.434 176.300 0.037 0.000 1.093 79 D CA 1.755 55.762 54.000 0.012 0.000 1.006 79 D CB -0.565 40.245 40.800 0.018 0.000 1.116 79 D HN 0.625 nan 8.370 nan 0.000 0.419 80 K N 0.060 120.508 120.400 0.080 0.000 2.422 80 K HA 0.424 4.744 4.320 0.000 0.000 0.251 80 K C -2.658 174.016 176.600 0.123 0.000 0.933 80 K CA -1.723 54.619 56.287 0.091 0.000 0.798 80 K CB 3.046 35.607 32.500 0.102 0.000 1.238 80 K HN -0.181 nan 8.250 nan 0.000 0.428 81 P HA 0.054 nan 4.420 nan 0.000 0.271 81 P C -0.674 176.699 177.300 0.121 0.000 1.216 81 P CA 0.072 63.227 63.100 0.092 0.000 0.771 81 P CB 0.581 32.312 31.700 0.051 0.000 0.864 82 M N 3.921 123.616 119.600 0.159 0.000 2.156 82 M HA 0.144 4.625 4.480 0.000 0.000 0.345 82 M C 0.752 177.083 176.300 0.051 0.000 1.398 82 M CA -0.023 55.352 55.300 0.123 0.000 1.148 82 M CB 0.380 33.078 32.600 0.164 0.000 1.663 82 M HN 0.028 nan 8.290 nan 0.000 0.464 83 R N 5.259 125.756 120.500 -0.005 0.000 2.296 83 R HA 0.448 4.788 4.340 0.000 0.000 0.327 83 R C -0.682 175.567 176.300 -0.085 0.000 1.137 83 R CA -0.106 55.978 56.100 -0.027 0.000 1.020 83 R CB -0.537 29.753 30.300 -0.017 0.000 1.110 83 R HN 0.683 nan 8.270 nan 0.000 0.499 84 I N 3.222 123.752 120.570 -0.066 0.000 2.385 84 I HA 0.255 4.425 4.170 0.000 0.000 0.294 84 I C 0.543 176.614 176.117 -0.077 0.000 0.988 84 I CA -0.558 60.676 61.300 -0.109 0.000 1.265 84 I CB 1.280 39.211 38.000 -0.116 0.000 1.388 84 I HN 0.395 nan 8.210 nan 0.000 0.480 85 Q N 4.093 123.867 119.800 -0.043 0.000 2.462 85 Q HA 0.468 4.808 4.340 0.000 0.000 0.285 85 Q C -1.590 174.411 176.000 0.002 0.000 1.035 85 Q CA -1.033 54.759 55.803 -0.020 0.000 0.799 85 Q CB 1.407 30.204 28.738 0.098 0.000 1.452 85 Q HN 0.391 nan 8.270 nan 0.000 0.404 86 Y N 0.710 121.049 120.300 0.065 0.000 2.511 86 Y HA 0.301 4.851 4.550 -0.000 0.000 0.347 86 Y C 0.653 176.617 175.900 0.106 0.000 1.257 86 Y CA 0.667 58.809 58.100 0.070 0.000 1.469 86 Y CB 0.578 39.061 38.460 0.037 0.000 1.353 86 Y HN 0.733 nan 8.280 nan 0.000 0.617 87 A N 2.686 125.705 122.820 0.331 0.000 2.362 87 A HA 0.233 4.553 4.320 0.000 0.000 0.276 87 A C 1.003 178.686 177.584 0.165 0.000 1.153 87 A CA -0.674 51.521 52.037 0.263 0.000 0.813 87 A CB 0.292 19.470 19.000 0.296 0.000 1.081 87 A HN 0.958 nan 8.150 nan 0.000 0.507 88 K N 0.941 121.403 120.400 0.103 0.000 2.032 88 K HA -0.064 4.256 4.320 0.000 0.000 0.209 88 K C 0.165 176.787 176.600 0.038 0.000 1.048 88 K CA 1.702 58.019 56.287 0.050 0.000 0.927 88 K CB -0.130 32.379 32.500 0.015 0.000 0.712 88 K HN 0.726 nan 8.250 nan 0.000 0.441 89 T N 0.961 115.537 114.554 0.037 0.000 2.887 89 T HA 0.224 4.574 4.350 0.000 0.000 0.288 89 T C -0.760 173.956 174.700 0.026 0.000 1.021 89 T CA -0.984 61.127 62.100 0.018 0.000 1.000 89 T CB 1.860 70.722 68.868 -0.010 0.000 1.034 89 T HN -0.035 nan 8.240 nan 0.000 0.467 90 D N 1.117 121.534 120.400 0.030 0.000 2.354 90 D HA 0.314 4.954 4.640 0.000 0.000 0.238 90 D C 0.409 176.690 176.300 -0.031 0.000 1.250 90 D CA 0.166 54.186 54.000 0.034 0.000 0.911 90 D CB 0.387 41.212 40.800 0.041 0.000 1.163 90 D HN 0.327 nan 8.370 nan 0.000 0.456 91 S N 0.001 115.672 115.700 -0.048 0.000 2.614 91 S HA 0.030 4.500 4.470 0.000 0.000 0.265 91 S C 0.751 175.302 174.600 -0.082 0.000 1.303 91 S CA -0.690 57.453 58.200 -0.095 0.000 1.000 91 S CB 0.724 63.868 63.200 -0.092 0.000 0.935 91 S HN 0.382 nan 8.310 nan 0.000 0.551 92 D N 0.714 121.062 120.400 -0.087 0.000 2.264 92 D HA -0.041 4.599 4.640 0.000 0.000 0.208 92 D C 1.488 177.751 176.300 -0.062 0.000 0.966 92 D CA 0.966 54.925 54.000 -0.068 0.000 0.864 92 D CB -0.067 40.694 40.800 -0.064 0.000 0.933 92 D HN 0.447 nan 8.370 nan 0.000 0.499 93 I N 0.061 120.590 120.570 -0.068 0.000 3.059 93 I HA -0.107 4.063 4.170 0.000 0.000 0.270 93 I C 2.023 178.090 176.117 -0.083 0.000 1.238 93 I CA 0.243 61.505 61.300 -0.064 0.000 1.478 93 I CB 0.211 38.177 38.000 -0.058 0.000 1.097 93 I HN -0.061 nan 8.210 nan 0.000 0.455 94 I N 1.042 121.549 120.570 -0.105 0.000 2.685 94 I HA 0.115 4.285 4.170 0.000 0.000 0.251 94 I C 1.601 177.656 176.117 -0.105 0.000 1.102 94 I CA 0.389 61.594 61.300 -0.158 0.000 1.442 94 I CB -0.831 37.018 38.000 -0.252 0.000 1.194 94 I HN 0.021 nan 8.210 nan 0.000 0.448 95 A N 2.711 125.489 122.820 -0.071 0.000 2.476 95 A HA 0.306 4.626 4.320 0.000 0.000 0.275 95 A C 0.147 177.707 177.584 -0.041 0.000 1.133 95 A CA 0.539 52.550 52.037 -0.043 0.000 0.797 95 A CB -0.278 18.703 19.000 -0.033 0.000 1.081 95 A HN 0.420 nan 8.150 nan 0.000 0.510 96 K N 0.000 120.380 120.400 -0.033 0.000 2.780 96 K HA 0.000 4.320 4.320 0.000 0.000 0.191 96 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 96 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 96 K HN 0.000 nan 8.250 nan 0.000 0.543