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 2uzr_1_A DATA FIRST_RESID 3 DATA SEQUENCE DVAIVKEGWL HKRGKYIKTW RPRYFLLKND GTFIGYKERP XXXXXREAPL DATA SEQUENCE NNFSVAQcQL MKTERPRPNT FIIRcLQWTT VIERTFHVET PEEREEWTTA DATA SEQUENCE IQTVADGLKK QEEEEMDF 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.301 176.300 0.001 0.000 2.045 3 D CA 0.000 54.001 54.000 0.001 0.000 0.868 3 D CB 0.000 40.801 40.800 0.002 0.000 0.688 4 V N 0.003 119.920 119.914 0.005 0.000 2.432 4 V HA 0.700 4.860 4.120 0.065 0.000 0.271 4 V C 0.347 176.446 176.094 0.008 0.000 1.046 4 V CA 0.122 62.426 62.300 0.007 0.000 0.945 4 V CB 0.250 32.080 31.823 0.012 0.000 0.992 4 V HN 0.874 nan 8.190 nan 0.000 0.471 5 A N 5.676 128.499 122.820 0.005 0.000 2.384 5 A HA 0.835 5.194 4.320 0.065 0.000 0.312 5 A C -0.495 177.094 177.584 0.009 0.000 1.113 5 A CA -0.856 51.184 52.037 0.005 0.000 0.779 5 A CB 0.924 19.922 19.000 -0.004 0.000 1.307 5 A HN 0.737 nan 8.150 nan 0.000 0.436 6 I N 1.854 122.433 120.570 0.015 0.000 2.618 6 I HA 0.056 4.265 4.170 0.065 0.000 0.284 6 I C 0.979 177.094 176.117 -0.003 0.000 1.146 6 I CA -0.008 61.306 61.300 0.023 0.000 1.425 6 I CB 0.930 38.952 38.000 0.037 0.000 1.383 6 I HN 0.433 nan 8.210 nan 0.000 0.562 7 V N 5.211 125.117 119.914 -0.013 0.000 2.492 7 V HA 0.070 4.229 4.120 0.065 0.000 0.241 7 V C 0.625 176.660 176.094 -0.099 0.000 1.041 7 V CA 1.027 63.293 62.300 -0.056 0.000 1.057 7 V CB -0.186 31.595 31.823 -0.069 0.000 0.711 7 V HN 0.728 nan 8.190 nan 0.000 0.468 8 K N 0.503 120.850 120.400 -0.089 0.000 2.542 8 K HA 0.428 4.787 4.320 0.065 0.000 0.259 8 K C -1.548 175.029 176.600 -0.039 0.000 0.932 8 K CA -0.539 55.628 56.287 -0.200 0.000 0.820 8 K CB 2.113 34.312 32.500 -0.501 0.000 1.345 8 K HN 0.470 nan 8.250 nan 0.000 0.432 9 E N 1.807 121.976 120.200 -0.053 0.000 2.367 9 E HA 0.821 5.210 4.350 0.065 0.000 0.273 9 E C -0.502 176.082 176.600 -0.026 0.000 0.903 9 E CA -1.317 55.104 56.400 0.035 0.000 0.764 9 E CB 2.335 32.064 29.700 0.049 0.000 1.252 9 E HN 0.717 nan 8.360 nan 0.000 0.446 10 G N 0.612 109.212 108.800 -0.333 0.000 2.336 10 G HA2 0.177 4.176 3.960 0.065 0.000 0.300 10 G HA3 0.177 4.176 3.960 0.065 0.000 0.300 10 G C -2.039 172.665 174.900 -0.327 0.000 1.375 10 G CA -1.219 43.743 45.100 -0.230 0.000 0.885 10 G HN 0.422 nan 8.290 nan 0.000 0.599 11 W N 0.066 121.414 121.300 0.081 0.000 2.266 11 W HA 0.639 5.336 4.660 0.062 0.000 0.317 11 W C 0.490 177.002 176.519 -0.012 0.000 1.310 11 W CA -0.230 57.163 57.345 0.081 0.000 1.207 11 W CB 0.880 30.416 29.460 0.128 0.000 1.199 11 W HN 0.315 nan 8.180 nan 0.000 0.544 12 L N 3.766 125.099 121.223 0.183 0.000 2.388 12 L HA 0.348 4.727 4.340 0.065 0.000 0.264 12 L C -0.192 176.762 176.870 0.140 0.000 0.998 12 L CA -1.275 53.589 54.840 0.041 0.000 0.817 12 L CB 1.837 43.739 42.059 -0.262 0.000 1.338 12 L HN 0.301 nan 8.230 nan 0.000 0.414 13 H N 2.701 121.958 119.070 0.311 0.000 2.782 13 H HA 0.209 4.802 4.556 0.063 0.000 0.285 13 H C -0.622 174.969 175.328 0.439 0.000 1.093 13 H CA -0.210 56.078 56.048 0.400 0.000 1.410 13 H CB 1.390 31.413 29.762 0.435 0.000 1.439 13 H HN 0.311 nan 8.280 nan 0.000 0.469 14 K N 3.716 124.338 120.400 0.371 0.000 2.185 14 K HA 0.232 4.591 4.320 0.065 0.000 0.269 14 K C -0.072 176.395 176.600 -0.221 0.000 0.987 14 K CA -0.780 55.510 56.287 0.004 0.000 0.865 14 K CB 1.637 34.143 32.500 0.011 0.000 1.090 14 K HN 0.512 nan 8.250 nan 0.000 0.450 15 R N 2.111 122.148 120.500 -0.773 0.000 2.390 15 R HA 0.201 4.580 4.340 0.065 0.000 0.291 15 R C 0.001 175.900 176.300 -0.669 0.000 1.070 15 R CA -0.195 55.217 56.100 -1.148 0.000 1.014 15 R CB 0.888 30.107 30.300 -1.802 0.000 1.007 15 R HN 0.844 nan 8.270 nan 0.000 0.466 16 G N 2.415 110.914 108.800 -0.503 0.000 2.527 16 G HA2 -0.008 3.991 3.960 0.065 0.000 0.248 16 G HA3 -0.008 3.991 3.960 0.065 0.000 0.248 16 G C 0.204 174.875 174.900 -0.381 0.000 1.231 16 G CA -0.421 44.467 45.100 -0.354 0.000 0.838 16 G HN 0.603 nan 8.290 nan 0.000 0.570 17 K N 0.391 120.538 120.400 -0.421 0.000 2.001 17 K HA -0.001 4.358 4.320 0.065 0.000 0.208 17 K C 1.870 178.264 176.600 -0.344 0.000 1.048 17 K CA 1.692 57.673 56.287 -0.510 0.000 0.932 17 K CB -0.305 31.678 32.500 -0.861 0.000 0.715 17 K HN 0.735 nan 8.250 nan 0.000 0.437 18 Y N -0.540 119.689 120.300 -0.118 0.000 2.314 18 Y HA 0.275 4.865 4.550 0.067 0.000 0.294 18 Y C 0.534 176.379 175.900 -0.091 0.000 1.139 18 Y CA -0.576 57.469 58.100 -0.091 0.000 1.162 18 Y CB 0.357 38.776 38.460 -0.068 0.000 1.121 18 Y HN -0.195 nan 8.280 nan 0.000 0.529 19 I N 2.254 122.855 120.570 0.050 0.000 2.396 19 I HA 0.038 4.247 4.170 0.065 0.000 0.289 19 I C 0.274 176.327 176.117 -0.107 0.000 1.056 19 I CA 0.133 61.422 61.300 -0.018 0.000 1.365 19 I CB 1.002 38.994 38.000 -0.014 0.000 1.407 19 I HN 0.090 nan 8.210 nan 0.000 0.509 20 K N 4.889 125.218 120.400 -0.118 0.000 2.911 20 K HA 0.083 4.442 4.320 0.065 0.000 0.239 20 K C 0.391 176.836 176.600 -0.258 0.000 1.090 20 K CA -0.131 56.023 56.287 -0.222 0.000 1.225 20 K CB -0.340 32.060 32.500 -0.166 0.000 1.087 20 K HN 0.730 nan 8.250 nan 0.000 0.464 21 T N -2.183 112.260 114.554 -0.185 0.000 2.849 21 T HA 0.272 4.662 4.350 0.065 0.000 0.284 21 T C -0.194 174.379 174.700 -0.211 0.000 1.004 21 T CA -0.709 61.340 62.100 -0.084 0.000 1.021 21 T CB 0.727 69.601 68.868 0.011 0.000 1.013 21 T HN 0.125 nan 8.240 nan 0.000 0.527 22 W N 0.716 122.006 121.300 -0.017 0.000 2.478 22 W HA 0.663 5.350 4.660 0.044 0.000 0.318 22 W C 0.458 177.017 176.519 0.068 0.000 1.062 22 W CA -0.933 56.420 57.345 0.013 0.000 1.210 22 W CB 1.190 30.649 29.460 -0.001 0.000 1.325 22 W HN 0.367 nan 8.180 nan 0.000 0.496 23 R N 2.934 123.610 120.500 0.294 0.000 2.673 23 R HA 0.405 4.784 4.340 0.065 0.000 0.281 23 R C -2.735 173.732 176.300 0.279 0.000 0.991 23 R CA -2.201 54.044 56.100 0.243 0.000 0.896 23 R CB 1.800 32.189 30.300 0.149 0.000 1.201 23 R HN 0.177 nan 8.270 nan 0.000 0.457 24 P HA 0.191 nan 4.420 nan 0.000 0.271 24 P C -0.642 176.929 177.300 0.451 0.000 1.220 24 P CA -0.157 63.069 63.100 0.210 0.000 0.768 24 P CB 0.861 32.567 31.700 0.011 0.000 0.848 25 R N 2.631 123.465 120.500 0.557 0.000 2.673 25 R HA 0.298 4.677 4.340 0.065 0.000 0.281 25 R C -1.062 175.394 176.300 0.260 0.000 0.991 25 R CA -0.888 55.483 56.100 0.451 0.000 0.896 25 R CB 1.571 32.126 30.300 0.424 0.000 1.201 25 R HN 0.490 nan 8.270 nan 0.000 0.457 26 Y N 2.446 122.518 120.300 -0.379 0.000 2.425 26 Y HA 0.336 4.927 4.550 0.069 0.000 0.347 26 Y C -0.903 174.788 175.900 -0.348 0.000 0.976 26 Y CA -0.251 57.429 58.100 -0.698 0.000 1.190 26 Y CB 0.329 38.108 38.460 -1.135 0.000 1.136 26 Y HN 0.413 nan 8.280 nan 0.000 0.517 27 F N 5.549 125.141 119.950 -0.597 0.000 2.458 27 F HA 0.584 5.157 4.527 0.077 0.000 0.330 27 F C -1.056 174.594 175.800 -0.249 0.000 1.082 27 F CA -0.740 56.981 58.000 -0.465 0.000 0.995 27 F CB 1.326 39.858 39.000 -0.779 0.000 1.170 27 F HN 0.230 nan 8.300 nan 0.000 0.478 28 L N 4.193 125.469 121.223 0.088 0.000 2.381 28 L HA 0.499 4.879 4.340 0.065 0.000 0.274 28 L C -1.160 175.957 176.870 0.412 0.000 0.988 28 L CA -0.533 54.446 54.840 0.232 0.000 0.824 28 L CB 1.734 43.901 42.059 0.180 0.000 1.263 28 L HN 0.403 nan 8.230 nan 0.000 0.410 29 L N 3.775 125.269 121.223 0.452 0.000 2.282 29 L HA 0.589 4.968 4.340 0.065 0.000 0.288 29 L C -0.598 176.351 176.870 0.131 0.000 1.033 29 L CA 0.015 55.057 54.840 0.336 0.000 0.807 29 L CB 0.807 42.956 42.059 0.149 0.000 1.209 29 L HN 0.497 nan 8.230 nan 0.000 0.423 30 K N 2.486 122.939 120.400 0.089 0.000 2.221 30 K HA 0.348 4.707 4.320 0.065 0.000 0.243 30 K C 0.510 177.113 176.600 0.005 0.000 0.968 30 K CA -0.499 55.813 56.287 0.042 0.000 0.846 30 K CB 1.203 33.732 32.500 0.048 0.000 1.141 30 K HN 0.687 nan 8.250 nan 0.000 0.434 31 N N 0.593 119.290 118.700 -0.005 0.000 2.571 31 N HA -0.162 4.617 4.740 0.065 0.000 0.189 31 N C 0.480 175.982 175.510 -0.013 0.000 1.154 31 N CA 0.843 53.882 53.050 -0.018 0.000 0.907 31 N CB -0.082 38.392 38.487 -0.021 0.000 0.977 31 N HN 0.580 nan 8.380 nan 0.000 0.449 32 D N -1.598 118.800 120.400 -0.003 0.000 2.340 32 D HA 0.146 4.825 4.640 0.065 0.000 0.220 32 D C 1.220 177.520 176.300 -0.000 0.000 1.039 32 D CA 0.426 54.427 54.000 0.001 0.000 0.866 32 D CB -0.420 40.386 40.800 0.009 0.000 0.913 32 D HN 0.325 nan 8.370 nan 0.000 0.523 33 G N -0.278 108.516 108.800 -0.009 0.000 2.194 33 G HA2 -0.250 3.749 3.960 0.065 0.000 0.236 33 G HA3 -0.250 3.749 3.960 0.065 0.000 0.236 33 G C 0.404 175.298 174.900 -0.010 0.000 0.987 33 G CA 0.135 45.224 45.100 -0.019 0.000 0.635 33 G HN 0.416 nan 8.290 nan 0.000 0.520 34 T N 1.557 116.119 114.554 0.015 0.000 2.867 34 T HA 0.399 4.789 4.350 0.065 0.000 0.297 34 T C -0.746 174.007 174.700 0.089 0.000 0.989 34 T CA 0.653 62.770 62.100 0.029 0.000 1.159 34 T CB 0.799 69.690 68.868 0.039 0.000 0.928 34 T HN 0.394 nan 8.240 nan 0.000 0.538 35 F N 5.817 125.613 119.950 -0.257 0.000 2.500 35 F HA 0.516 5.080 4.527 0.061 0.000 0.349 35 F C -0.476 175.174 175.800 -0.250 0.000 1.127 35 F CA -2.379 55.445 58.000 -0.293 0.000 0.998 35 F CB 0.512 39.134 39.000 -0.629 0.000 1.237 35 F HN 0.452 nan 8.300 nan 0.000 0.439 36 I N 2.578 123.040 120.570 -0.180 0.000 2.433 36 I HA 0.896 5.105 4.170 0.065 0.000 0.292 36 I C -0.060 175.545 176.117 -0.853 0.000 1.001 36 I CA -0.903 60.160 61.300 -0.395 0.000 1.119 36 I CB 1.931 39.792 38.000 -0.232 0.000 1.289 36 I HN 0.613 nan 8.210 nan 0.000 0.438 37 G N 5.119 113.148 108.800 -1.285 0.000 2.530 37 G HA2 0.656 4.655 3.960 0.065 0.000 0.316 37 G HA3 0.656 4.655 3.960 0.065 0.000 0.316 37 G C -1.646 172.639 174.900 -1.024 0.000 1.298 37 G CA -0.458 43.541 45.100 -1.835 0.000 0.948 37 G HN 0.562 nan 8.290 nan 0.000 0.486 38 Y N 0.549 120.558 120.300 -0.485 0.000 2.549 38 Y HA 0.414 5.004 4.550 0.066 0.000 0.339 38 Y C 1.546 177.381 175.900 -0.109 0.000 1.053 38 Y CA -0.991 56.975 58.100 -0.223 0.000 1.105 38 Y CB 2.751 41.114 38.460 -0.160 0.000 1.258 38 Y HN 0.550 nan 8.280 nan 0.000 0.478 39 K N 0.267 120.751 120.400 0.140 0.000 2.057 39 K HA -0.090 4.269 4.320 0.065 0.000 0.207 39 K C 0.178 176.942 176.600 0.273 0.000 1.049 39 K CA 1.450 57.844 56.287 0.178 0.000 0.931 39 K CB 0.299 32.878 32.500 0.132 0.000 0.714 39 K HN 0.616 nan 8.250 nan 0.000 0.440 40 E N 0.360 120.671 120.200 0.185 0.000 2.336 40 E HA 0.138 4.527 4.350 0.065 0.000 0.267 40 E C -1.301 175.228 176.600 -0.118 0.000 0.906 40 E CA -0.863 55.639 56.400 0.170 0.000 0.781 40 E CB 1.865 31.632 29.700 0.112 0.000 1.261 40 E HN 0.090 nan 8.360 nan 0.000 0.436 41 R N 2.711 123.037 120.500 -0.290 0.000 2.480 41 R HA 0.091 4.470 4.340 0.065 0.000 0.303 41 R C -1.782 174.216 176.300 -0.504 0.000 0.985 41 R CA -0.635 54.983 56.100 -0.803 0.000 1.051 41 R CB 0.216 30.032 30.300 -0.806 0.000 0.935 41 R HN 0.235 nan 8.270 nan 0.000 0.410 49 E N 0.495 120.710 120.200 0.024 0.000 7.494 49 E HA -0.115 4.274 4.350 0.065 0.000 0.356 49 E C -0.933 175.754 176.600 0.145 0.000 0.670 49 E CA 0.829 57.266 56.400 0.062 0.000 1.219 49 E CB -0.400 29.329 29.700 0.048 0.000 0.933 49 E HN 0.455 nan 8.360 nan 0.000 0.264 50 A N 5.169 128.058 122.820 0.116 0.000 2.406 50 A HA 0.528 4.887 4.320 0.065 0.000 0.243 50 A C -1.669 175.958 177.584 0.072 0.000 1.082 50 A CA -0.633 51.468 52.037 0.106 0.000 0.786 50 A CB 0.054 19.074 19.000 0.034 0.000 1.029 50 A HN 0.315 nan 8.150 nan 0.000 0.495 51 P HA 0.250 nan 4.420 nan 0.000 0.274 51 P C 0.186 177.299 177.300 -0.312 0.000 1.237 51 P CA -0.253 62.467 63.100 -0.633 0.000 0.793 51 P CB 0.775 31.954 31.700 -0.869 0.000 0.977 52 L N 0.347 121.378 121.223 -0.320 0.000 2.416 52 L HA 0.138 4.517 4.340 0.065 0.000 0.216 52 L C 0.501 177.282 176.870 -0.149 0.000 1.098 52 L CA 0.776 55.515 54.840 -0.168 0.000 0.840 52 L CB -0.350 41.645 42.059 -0.107 0.000 0.981 52 L HN 0.410 nan 8.230 nan 0.000 0.462 53 N N -0.129 118.432 118.700 -0.232 0.000 2.225 53 N HA 0.396 5.175 4.740 0.065 0.000 0.298 53 N C -1.001 174.461 175.510 -0.079 0.000 1.076 53 N CA -0.524 52.494 53.050 -0.053 0.000 0.792 53 N CB 1.402 39.984 38.487 0.158 0.000 1.498 53 N HN -0.163 nan 8.380 nan 0.000 0.474 54 N N 1.881 120.668 118.700 0.146 0.000 2.812 54 N HA 0.325 5.104 4.740 0.065 0.000 0.262 54 N C -2.115 173.564 175.510 0.281 0.000 1.241 54 N CA -0.528 52.572 53.050 0.084 0.000 0.854 54 N CB 0.395 38.877 38.487 -0.009 0.000 1.506 54 N HN 0.521 nan 8.380 nan 0.000 0.576 55 F N -0.017 120.008 119.950 0.125 0.000 2.668 55 F HA 0.645 5.210 4.527 0.064 0.000 0.309 55 F C -0.324 175.586 175.800 0.184 0.000 1.117 55 F CA -1.050 57.037 58.000 0.144 0.000 0.951 55 F CB 1.146 40.238 39.000 0.153 0.000 1.323 55 F HN 0.107 nan 8.300 nan 0.000 0.451 56 S N 0.699 116.538 115.700 0.233 0.000 2.537 56 S HA 0.442 4.952 4.470 0.065 0.000 0.275 56 S C 0.631 175.346 174.600 0.192 0.000 1.272 56 S CA -0.120 58.154 58.200 0.124 0.000 1.050 56 S CB 1.374 64.636 63.200 0.103 0.000 0.961 56 S HN 1.337 nan 8.310 nan 0.000 0.496 57 V N 2.910 122.870 119.914 0.078 0.000 3.649 57 V HA 0.502 4.661 4.120 0.065 0.000 0.275 57 V C 0.904 177.029 176.094 0.052 0.000 1.281 57 V CA 0.249 62.601 62.300 0.087 0.000 1.143 57 V CB -1.262 30.530 31.823 -0.052 0.000 0.892 57 V HN 0.877 nan 8.190 nan 0.000 0.441 58 A N 0.575 123.418 122.820 0.039 0.000 2.520 58 A HA 0.363 4.722 4.320 0.065 0.000 0.245 58 A C 0.990 178.584 177.584 0.018 0.000 1.072 58 A CA 0.721 52.767 52.037 0.016 0.000 0.761 58 A CB -0.239 18.767 19.000 0.009 0.000 1.004 58 A HN 0.784 nan 8.150 nan 0.000 0.499 59 Q N -0.862 118.939 119.800 0.001 0.000 2.452 59 Q HA -0.216 4.164 4.340 0.065 0.000 0.248 59 Q C -0.193 175.813 176.000 0.010 0.000 0.874 59 Q CA 0.930 56.728 55.803 -0.008 0.000 1.208 59 Q CB -2.592 26.128 28.738 -0.029 0.000 1.569 59 Q HN 0.803 nan 8.270 nan 0.000 0.579 60 c N 0.397 119.017 118.600 0.033 0.000 2.351 60 c HA 0.550 5.159 4.570 0.065 0.000 0.359 60 c C 0.645 174.762 174.090 0.045 0.000 1.193 60 c CA -0.611 55.752 56.329 0.056 0.000 2.270 60 c CB 1.443 44.021 42.510 0.113 0.000 2.369 60 c HN 0.428 nan 8.230 nan 0.000 0.553 61 Q N 0.834 120.666 119.800 0.054 0.000 2.312 61 Q HA 0.651 5.030 4.340 0.065 0.000 0.263 61 Q C -1.640 174.406 176.000 0.077 0.000 0.995 61 Q CA -0.417 55.415 55.803 0.049 0.000 0.853 61 Q CB 1.000 29.760 28.738 0.037 0.000 1.300 61 Q HN 0.690 nan 8.270 nan 0.000 0.448 62 L N 4.480 125.746 121.223 0.072 0.000 2.275 62 L HA 0.499 4.878 4.340 0.065 0.000 0.288 62 L C -0.430 176.502 176.870 0.103 0.000 1.046 62 L CA -0.194 54.710 54.840 0.107 0.000 0.805 62 L CB 1.230 43.333 42.059 0.073 0.000 1.193 62 L HN 0.634 nan 8.230 nan 0.000 0.426 63 M N 3.577 123.263 119.600 0.142 0.000 2.465 63 M HA 0.467 4.987 4.480 0.065 0.000 0.316 63 M C -0.947 175.454 176.300 0.169 0.000 1.121 63 M CA -0.699 54.674 55.300 0.122 0.000 0.934 63 M CB 2.570 35.227 32.600 0.094 0.000 1.692 63 M HN 0.380 nan 8.290 nan 0.000 0.444 64 K N 1.118 121.600 120.400 0.136 0.000 2.182 64 K HA 0.697 5.056 4.320 0.065 0.000 0.262 64 K C -0.667 176.007 176.600 0.123 0.000 0.957 64 K CA -0.520 55.861 56.287 0.156 0.000 0.842 64 K CB 2.313 34.886 32.500 0.122 0.000 1.099 64 K HN 0.611 nan 8.250 nan 0.000 0.438 65 T N 0.484 115.120 114.554 0.137 0.000 2.864 65 T HA 0.243 4.632 4.350 0.065 0.000 0.299 65 T C -0.550 174.212 174.700 0.102 0.000 1.166 65 T CA -0.537 61.626 62.100 0.104 0.000 1.007 65 T CB 1.276 70.201 68.868 0.095 0.000 1.219 65 T HN 0.508 nan 8.240 nan 0.000 0.506 66 E N 1.157 121.401 120.200 0.074 0.000 2.562 66 E HA 0.265 4.654 4.350 0.065 0.000 0.214 66 E C -0.082 176.540 176.600 0.036 0.000 0.979 66 E CA -0.053 56.381 56.400 0.057 0.000 1.002 66 E CB 0.667 30.393 29.700 0.043 0.000 1.048 66 E HN 0.293 nan 8.360 nan 0.000 0.488 67 R N 1.002 121.529 120.500 0.046 0.000 2.628 67 R HA 0.315 4.694 4.340 0.065 0.000 0.288 67 R C -1.866 174.476 176.300 0.070 0.000 0.980 67 R CA -1.661 54.460 56.100 0.035 0.000 0.891 67 R CB 1.226 31.544 30.300 0.030 0.000 1.188 67 R HN -0.160 nan 8.270 nan 0.000 0.450 68 P HA 0.035 nan 4.420 nan 0.000 0.229 68 P C -0.356 176.891 177.300 -0.089 0.000 1.160 68 P CA 0.569 63.675 63.100 0.009 0.000 0.777 68 P CB 0.751 32.478 31.700 0.046 0.000 0.814 69 R N 0.589 121.004 120.500 -0.143 0.000 2.514 69 R HA 0.477 4.856 4.340 0.065 0.000 0.301 69 R C -2.623 173.634 176.300 -0.071 0.000 0.962 69 R CA -2.473 53.454 56.100 -0.289 0.000 0.882 69 R CB 0.880 30.700 30.300 -0.801 0.000 1.143 69 R HN -0.018 nan 8.270 nan 0.000 0.452 70 P HA -0.033 nan 4.420 nan 0.000 0.270 70 P C -0.705 176.692 177.300 0.161 0.000 1.223 70 P CA -0.147 62.994 63.100 0.067 0.000 0.785 70 P CB 0.401 32.131 31.700 0.050 0.000 0.923 71 N N -2.079 116.698 118.700 0.127 0.000 2.740 71 N HA -0.130 4.649 4.740 0.065 0.000 0.248 71 N C -0.721 174.914 175.510 0.208 0.000 1.062 71 N CA 1.046 54.176 53.050 0.134 0.000 0.704 71 N CB -2.338 36.176 38.487 0.046 0.000 0.968 71 N HN 0.371 nan 8.380 nan 0.000 0.547 72 T N 1.172 115.867 114.554 0.234 0.000 2.837 72 T HA 0.612 5.001 4.350 0.065 0.000 0.285 72 T C 0.269 175.163 174.700 0.322 0.000 0.984 72 T CA -0.556 61.701 62.100 0.261 0.000 1.049 72 T CB 0.675 69.684 68.868 0.236 0.000 0.947 72 T HN 0.281 nan 8.240 nan 0.000 0.472 73 F N 1.227 121.306 119.950 0.216 0.000 2.546 73 F HA 0.856 5.404 4.527 0.035 0.000 0.320 73 F C -1.136 174.799 175.800 0.225 0.000 1.076 73 F CA -1.558 56.555 58.000 0.189 0.000 0.928 73 F CB 0.894 39.989 39.000 0.159 0.000 1.189 73 F HN 0.312 nan 8.300 nan 0.000 0.465 74 I N 3.935 124.671 120.570 0.277 0.000 2.465 74 I HA 0.406 4.615 4.170 0.065 0.000 0.291 74 I C -0.736 175.526 176.117 0.241 0.000 1.014 74 I CA -0.794 60.598 61.300 0.153 0.000 1.093 74 I CB 2.163 40.200 38.000 0.061 0.000 1.267 74 I HN 0.583 nan 8.210 nan 0.000 0.431 75 I N 6.079 126.797 120.570 0.246 0.000 2.312 75 I HA 0.399 4.609 4.170 0.065 0.000 0.290 75 I C 0.074 176.258 176.117 0.111 0.000 1.008 75 I CA -0.430 61.017 61.300 0.246 0.000 1.226 75 I CB 0.977 39.230 38.000 0.422 0.000 1.371 75 I HN 0.529 nan 8.210 nan 0.000 0.468 76 R N 6.467 127.018 120.500 0.086 0.000 2.387 76 R HA 0.645 5.024 4.340 0.065 0.000 0.314 76 R C -1.662 174.663 176.300 0.042 0.000 0.958 76 R CA -0.328 55.793 56.100 0.036 0.000 0.846 76 R CB 1.320 31.636 30.300 0.026 0.000 1.147 76 R HN 0.711 nan 8.270 nan 0.000 0.447 77 c N 5.700 124.315 118.600 0.025 0.000 2.364 77 c HA 0.360 4.969 4.570 0.065 0.000 0.324 77 c C -0.369 173.726 174.090 0.008 0.000 1.234 77 c CA -1.186 55.161 56.329 0.030 0.000 1.417 77 c CB 0.991 43.540 42.510 0.065 0.000 2.101 77 c HN 0.658 nan 8.230 nan 0.000 0.466 78 L N 4.339 125.558 121.223 -0.006 0.000 2.261 78 L HA 0.399 4.778 4.340 0.065 0.000 0.289 78 L C -0.482 176.359 176.870 -0.048 0.000 1.059 78 L CA 0.826 55.657 54.840 -0.015 0.000 0.816 78 L CB 0.666 42.714 42.059 -0.019 0.000 1.191 78 L HN 0.846 nan 8.230 nan 0.000 0.431 79 Q N 5.285 125.073 119.800 -0.020 0.000 2.320 79 Q HA 0.278 4.657 4.340 0.065 0.000 0.268 79 Q C -0.889 175.152 176.000 0.068 0.000 1.023 79 Q CA -0.491 55.268 55.803 -0.074 0.000 0.744 79 Q CB 1.362 30.118 28.738 0.031 0.000 1.246 79 Q HN 0.727 nan 8.270 nan 0.000 0.462 80 W N -0.048 121.260 121.300 0.013 0.000 2.459 80 W HA -0.446 4.254 4.660 0.066 0.000 0.294 80 W C 1.956 178.480 176.519 0.007 0.000 1.687 80 W CA 1.827 59.178 57.345 0.010 0.000 1.733 80 W CB -1.535 27.931 29.460 0.010 0.000 0.919 80 W HN 0.651 nan 8.180 nan 0.000 0.472 81 T N -2.454 112.283 114.554 0.305 0.000 3.035 81 T HA 0.090 4.479 4.350 0.065 0.000 0.259 81 T C 0.895 175.663 174.700 0.114 0.000 1.078 81 T CA 1.136 63.329 62.100 0.154 0.000 1.132 81 T CB -0.832 68.102 68.868 0.111 0.000 0.900 81 T HN 0.619 nan 8.240 nan 0.000 0.480 82 T N 0.736 115.375 114.554 0.141 0.000 2.913 82 T HA 0.530 4.919 4.350 0.065 0.000 0.297 82 T C -0.273 174.467 174.700 0.066 0.000 1.029 82 T CA -0.765 61.392 62.100 0.095 0.000 1.104 82 T CB 1.444 70.378 68.868 0.109 0.000 0.964 82 T HN 0.196 nan 8.240 nan 0.000 0.532 83 V N 3.901 123.837 119.914 0.036 0.000 2.448 83 V HA 0.638 4.797 4.120 0.065 0.000 0.295 83 V C -0.987 175.102 176.094 -0.007 0.000 1.025 83 V CA -1.082 61.226 62.300 0.013 0.000 0.859 83 V CB 0.964 32.790 31.823 0.005 0.000 0.988 83 V HN 0.914 nan 8.190 nan 0.000 0.431 84 I N 6.302 126.859 120.570 -0.021 0.000 2.392 84 I HA 0.532 4.741 4.170 0.065 0.000 0.295 84 I C 0.141 176.196 176.117 -0.103 0.000 0.985 84 I CA 0.201 61.459 61.300 -0.070 0.000 1.221 84 I CB 1.740 39.696 38.000 -0.072 0.000 1.366 84 I HN 0.641 nan 8.210 nan 0.000 0.467 85 E N 6.255 126.360 120.200 -0.158 0.000 2.256 85 E HA 0.537 4.926 4.350 0.065 0.000 0.268 85 E C -0.995 175.424 176.600 -0.301 0.000 0.877 85 E CA -1.052 55.243 56.400 -0.176 0.000 0.757 85 E CB 2.181 31.803 29.700 -0.131 0.000 1.183 85 E HN 0.272 nan 8.360 nan 0.000 0.418 86 R N 1.700 122.007 120.500 -0.321 0.000 2.439 86 R HA 0.404 4.783 4.340 0.065 0.000 0.310 86 R C -0.886 175.056 176.300 -0.596 0.000 0.955 86 R CA -0.580 55.209 56.100 -0.517 0.000 0.853 86 R CB 1.888 31.863 30.300 -0.542 0.000 1.171 86 R HN 0.402 nan 8.270 nan 0.000 0.449 87 T N 4.086 118.122 114.554 -0.864 0.000 2.771 87 T HA 0.622 5.011 4.350 0.065 0.000 0.281 87 T C -0.512 173.602 174.700 -0.977 0.000 0.982 87 T CA -0.239 61.444 62.100 -0.696 0.000 0.978 87 T CB 0.482 69.053 68.868 -0.495 0.000 0.930 87 T HN 0.240 nan 8.240 nan 0.000 0.447 88 F N 1.317 121.019 119.950 -0.412 0.000 2.576 88 F HA 0.546 5.103 4.527 0.051 0.000 0.313 88 F C 0.109 175.825 175.800 -0.139 0.000 1.078 88 F CA -1.148 56.584 58.000 -0.447 0.000 0.921 88 F CB 1.822 40.106 39.000 -1.192 0.000 1.232 88 F HN 0.606 nan 8.300 nan 0.000 0.459 89 H N 1.417 120.642 119.070 0.258 0.000 2.600 89 H HA 0.806 5.397 4.556 0.058 0.000 0.357 89 H C -1.621 173.852 175.328 0.241 0.000 1.106 89 H CA -0.836 55.298 56.048 0.144 0.000 1.193 89 H CB 1.743 31.393 29.762 -0.186 0.000 1.594 89 H HN 0.524 nan 8.280 nan 0.000 0.526 90 V N 1.575 121.219 119.914 -0.449 0.000 3.102 90 V HA 0.401 4.560 4.120 0.065 0.000 0.312 90 V C 0.775 176.546 176.094 -0.538 0.000 1.135 90 V CA -0.820 61.322 62.300 -0.263 0.000 1.022 90 V CB 2.159 34.051 31.823 0.114 0.000 1.056 90 V HN 0.960 nan 8.190 nan 0.000 0.436 91 E N 0.834 120.929 120.200 -0.175 0.000 2.208 91 E HA 0.029 4.418 4.350 0.065 0.000 0.193 91 E C 0.685 177.268 176.600 -0.029 0.000 0.988 91 E CA 1.520 57.867 56.400 -0.088 0.000 0.828 91 E CB 0.196 29.915 29.700 0.033 0.000 0.763 91 E HN 0.958 nan 8.360 nan 0.000 0.478 92 T N -2.558 111.996 114.554 0.001 0.000 2.907 92 T HA 0.245 4.634 4.350 0.065 0.000 0.292 92 T C -2.347 172.377 174.700 0.039 0.000 1.043 92 T CA -2.132 59.984 62.100 0.027 0.000 1.003 92 T CB 2.404 71.295 68.868 0.039 0.000 1.084 92 T HN -0.310 nan 8.240 nan 0.000 0.483 93 P HA -0.040 nan 4.420 nan 0.000 0.220 93 P C 0.830 178.154 177.300 0.040 0.000 1.148 93 P CA 1.052 64.180 63.100 0.046 0.000 0.803 93 P CB 0.259 31.981 31.700 0.037 0.000 0.782 94 E N 0.466 120.686 120.200 0.033 0.000 2.107 94 E HA -0.135 4.254 4.350 0.065 0.000 0.191 94 E C 2.083 178.701 176.600 0.031 0.000 0.982 94 E CA 1.031 57.444 56.400 0.022 0.000 0.809 94 E CB -0.627 29.082 29.700 0.016 0.000 0.756 94 E HN 0.411 nan 8.360 nan 0.000 0.459 95 E N 0.231 120.472 120.200 0.068 0.000 2.150 95 E HA -0.148 4.241 4.350 0.065 0.000 0.193 95 E C 2.087 178.801 176.600 0.190 0.000 0.985 95 E CA 0.541 57.020 56.400 0.132 0.000 0.814 95 E CB -0.003 29.808 29.700 0.184 0.000 0.752 95 E HN 0.083 nan 8.360 nan 0.000 0.466 96 R N 1.081 121.661 120.500 0.134 0.000 2.075 96 R HA -0.188 4.191 4.340 0.065 0.000 0.232 96 R C 2.113 178.382 176.300 -0.052 0.000 1.126 96 R CA 1.569 57.719 56.100 0.084 0.000 0.963 96 R CB 0.030 30.414 30.300 0.140 0.000 0.858 96 R HN -0.039 nan 8.270 nan 0.000 0.435 97 E N 0.703 120.889 120.200 -0.023 0.000 2.106 97 E HA -0.209 4.180 4.350 0.065 0.000 0.192 97 E C 1.682 178.226 176.600 -0.094 0.000 0.984 97 E CA 1.585 57.950 56.400 -0.058 0.000 0.806 97 E CB -0.023 29.657 29.700 -0.032 0.000 0.750 97 E HN 0.413 nan 8.360 nan 0.000 0.458 98 E N -1.001 119.148 120.200 -0.086 0.000 2.049 98 E HA -0.220 4.169 4.350 0.065 0.000 0.198 98 E C 1.694 178.131 176.600 -0.271 0.000 1.007 98 E CA 1.625 57.921 56.400 -0.173 0.000 0.809 98 E CB -0.262 29.336 29.700 -0.169 0.000 0.749 98 E HN 0.404 nan 8.360 nan 0.000 0.450 99 W N 0.366 121.509 121.300 -0.262 0.000 2.407 99 W HA -0.116 4.582 4.660 0.063 0.000 0.305 99 W C 2.853 179.074 176.519 -0.497 0.000 1.196 99 W CA 1.851 58.963 57.345 -0.388 0.000 1.311 99 W CB -0.533 28.618 29.460 -0.515 0.000 1.135 99 W HN 0.225 nan 8.180 nan 0.000 0.514 100 T N -3.424 110.934 114.554 -0.327 0.000 2.788 100 T HA -0.175 4.215 4.350 0.065 0.000 0.268 100 T C 1.560 176.157 174.700 -0.172 0.000 1.044 100 T CA 1.873 63.796 62.100 -0.296 0.000 1.139 100 T CB -1.035 67.684 68.868 -0.248 0.000 0.867 100 T HN -0.033 nan 8.240 nan 0.000 0.454 101 T N 2.271 116.734 114.554 -0.152 0.000 2.708 101 T HA 0.071 4.460 4.350 0.065 0.000 0.266 101 T C 2.507 177.124 174.700 -0.138 0.000 1.037 101 T CA 1.337 63.362 62.100 -0.125 0.000 1.146 101 T CB -0.872 67.927 68.868 -0.115 0.000 0.865 101 T HN 0.603 nan 8.240 nan 0.000 0.435 102 A N 1.160 123.873 122.820 -0.179 0.000 1.877 102 A HA -0.044 4.315 4.320 0.065 0.000 0.216 102 A C 2.301 179.785 177.584 -0.167 0.000 1.186 102 A CA 1.373 53.296 52.037 -0.190 0.000 0.620 102 A CB -0.837 17.996 19.000 -0.278 0.000 0.822 102 A HN 0.523 nan 8.150 nan 0.000 0.443 103 I N -0.957 119.506 120.570 -0.178 0.000 2.226 103 I HA -0.269 3.941 4.170 0.065 0.000 0.245 103 I C 2.740 178.779 176.117 -0.130 0.000 1.100 103 I CA 1.697 62.880 61.300 -0.196 0.000 1.374 103 I CB -0.281 37.582 38.000 -0.229 0.000 1.057 103 I HN 0.360 nan 8.210 nan 0.000 0.413 104 Q N 0.443 120.179 119.800 -0.107 0.000 2.084 104 Q HA -0.219 4.160 4.340 0.065 0.000 0.202 104 Q C 2.315 178.274 176.000 -0.068 0.000 0.978 104 Q CA 2.488 58.247 55.803 -0.073 0.000 0.844 104 Q CB -0.595 28.105 28.738 -0.062 0.000 0.898 104 Q HN 0.373 nan 8.270 nan 0.000 0.426 105 T N -1.243 113.264 114.554 -0.079 0.000 2.833 105 T HA -0.070 4.319 4.350 0.065 0.000 0.269 105 T C 1.609 176.271 174.700 -0.064 0.000 1.054 105 T CA 1.258 63.317 62.100 -0.068 0.000 1.135 105 T CB -0.197 68.626 68.868 -0.074 0.000 0.869 105 T HN 0.144 nan 8.240 nan 0.000 0.466 106 V N 1.570 121.438 119.914 -0.077 0.000 2.307 106 V HA -0.034 4.125 4.120 0.065 0.000 0.245 106 V C 3.014 179.076 176.094 -0.054 0.000 1.045 106 V CA 1.728 63.987 62.300 -0.069 0.000 1.024 106 V CB -1.275 30.495 31.823 -0.089 0.000 0.651 106 V HN 0.588 nan 8.190 nan 0.000 0.449 107 A N -0.079 122.707 122.820 -0.056 0.000 1.940 107 A HA -0.267 4.092 4.320 0.065 0.000 0.219 107 A C 1.964 179.529 177.584 -0.032 0.000 1.176 107 A CA 2.141 54.155 52.037 -0.038 0.000 0.631 107 A CB -0.630 18.351 19.000 -0.032 0.000 0.814 107 A HN 0.546 nan 8.150 nan 0.000 0.446 108 D N -0.379 120.000 120.400 -0.035 0.000 2.144 108 D HA -0.055 4.624 4.640 0.065 0.000 0.200 108 D C 2.108 178.392 176.300 -0.027 0.000 0.978 108 D CA 1.379 55.361 54.000 -0.030 0.000 0.833 108 D CB -0.749 40.032 40.800 -0.031 0.000 0.961 108 D HN 0.421 nan 8.370 nan 0.000 0.470 109 G N 0.794 109.576 108.800 -0.030 0.000 2.446 109 G HA2 -0.214 3.785 3.960 0.065 0.000 0.217 109 G HA3 -0.214 3.785 3.960 0.065 0.000 0.217 109 G C 1.729 176.616 174.900 -0.022 0.000 1.168 109 G CA 0.430 45.515 45.100 -0.026 0.000 0.771 109 G HN 0.270 nan 8.290 nan 0.000 0.551 110 L N -0.074 121.136 121.223 -0.023 0.000 2.156 110 L HA 0.066 4.446 4.340 0.065 0.000 0.208 110 L C 2.733 179.590 176.870 -0.021 0.000 1.095 110 L CA 1.110 55.938 54.840 -0.019 0.000 0.770 110 L CB -0.240 41.809 42.059 -0.018 0.000 0.914 110 L HN 0.189 nan 8.230 nan 0.000 0.439 111 K N 0.561 120.947 120.400 -0.023 0.000 2.057 111 K HA -0.202 4.157 4.320 0.065 0.000 0.206 111 K C 2.339 178.925 176.600 -0.024 0.000 1.050 111 K CA 1.073 57.345 56.287 -0.025 0.000 0.935 111 K CB 0.028 32.513 32.500 -0.025 0.000 0.715 111 K HN 0.011 nan 8.250 nan 0.000 0.439 112 K N 1.276 121.664 120.400 -0.020 0.000 2.063 112 K HA -0.250 4.109 4.320 0.065 0.000 0.208 112 K C 2.034 178.626 176.600 -0.013 0.000 1.048 112 K CA 1.751 58.029 56.287 -0.015 0.000 0.928 112 K CB -0.084 32.408 32.500 -0.013 0.000 0.713 112 K HN 0.307 nan 8.250 nan 0.000 0.442 113 Q N 0.570 120.361 119.800 -0.014 0.000 2.050 113 Q HA -0.187 4.192 4.340 0.065 0.000 0.202 113 Q C 2.076 178.067 176.000 -0.015 0.000 0.980 113 Q CA 1.848 57.644 55.803 -0.011 0.000 0.840 113 Q CB -0.035 28.697 28.738 -0.011 0.000 0.898 113 Q HN 0.426 nan 8.270 nan 0.000 0.424 114 E N 0.185 120.372 120.200 -0.021 0.000 2.051 114 E HA -0.245 4.144 4.350 0.065 0.000 0.192 114 E C 1.680 178.259 176.600 -0.035 0.000 0.991 114 E CA 1.420 57.802 56.400 -0.029 0.000 0.799 114 E CB 0.036 29.715 29.700 -0.035 0.000 0.748 114 E HN 0.423 nan 8.360 nan 0.000 0.449 115 E N 0.279 120.457 120.200 -0.037 0.000 2.110 115 E HA -0.194 4.195 4.350 0.065 0.000 0.193 115 E C 1.989 178.568 176.600 -0.035 0.000 0.988 115 E CA 1.196 57.567 56.400 -0.048 0.000 0.804 115 E CB -0.013 29.661 29.700 -0.042 0.000 0.745 115 E HN 0.365 nan 8.360 nan 0.000 0.458 116 E N 0.346 120.539 120.200 -0.012 0.000 2.268 116 E HA -0.163 4.226 4.350 0.065 0.000 0.195 116 E C 1.616 178.221 176.600 0.008 0.000 0.995 116 E CA 0.728 57.132 56.400 0.008 0.000 0.836 116 E CB 0.113 29.820 29.700 0.011 0.000 0.763 116 E HN 0.327 nan 8.360 nan 0.000 0.491 117 E N -0.439 119.757 120.200 -0.007 0.000 2.166 117 E HA 0.027 4.416 4.350 0.065 0.000 0.192 117 E C 1.806 178.397 176.600 -0.015 0.000 0.967 117 E CA 0.465 56.862 56.400 -0.005 0.000 0.840 117 E CB 0.258 29.953 29.700 -0.008 0.000 0.795 117 E HN 0.138 nan 8.360 nan 0.000 0.470 118 M N 0.758 120.334 119.600 -0.040 0.000 2.486 118 M HA 0.089 4.609 4.480 0.065 0.000 0.264 118 M C -0.113 176.119 176.300 -0.114 0.000 1.125 118 M CA 0.615 55.877 55.300 -0.063 0.000 1.144 118 M CB -0.139 32.418 32.600 -0.070 0.000 1.353 118 M HN -0.137 nan 8.290 nan 0.000 0.466 119 D N 1.440 121.746 120.400 -0.157 0.000 2.371 119 D HA 0.326 5.005 4.640 0.065 0.000 0.256 119 D C 0.118 176.277 176.300 -0.234 0.000 1.193 119 D CA 0.228 54.006 54.000 -0.371 0.000 0.881 119 D CB 0.152 40.712 40.800 -0.399 0.000 1.143 119 D HN 0.033 nan 8.370 nan 0.000 0.473 120 F N 0.000 119.949 119.950 -0.002 0.000 2.286 120 F HA 0.000 4.567 4.527 0.067 0.000 0.279 120 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 120 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 120 F HN 0.000 nan 8.300 nan 0.000 0.574