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 1cwe_1_A DATA FIRST_RESID 3 DATA SEQUENCE GSWFFKNLSR KDAERQLLAP GNTHGSFLIR ESESTAGSFS LSVRDFDQNQ DATA SEQUENCE GEVVKHYKIR NLDNGGFYIS PRITFPGLHE LVRHYTNASD GLCTRLSR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 3 G C 0.000 174.697 174.900 -0.338 0.000 0.946 3 G CA 0.000 44.873 45.100 -0.378 0.000 0.502 4 S N -1.590 113.858 115.700 -0.420 0.000 3.294 4 S HA 0.065 4.538 4.470 0.004 0.000 0.195 4 S C 1.482 176.073 174.600 -0.014 0.000 0.943 4 S CA 0.617 58.721 58.200 -0.160 0.000 1.266 4 S CB -0.851 62.312 63.200 -0.062 0.000 1.152 4 S HN 0.873 nan 8.310 nan 0.000 0.386 5 W N 1.018 122.243 121.300 -0.123 0.000 2.865 5 W HA 0.589 5.252 4.660 0.005 0.000 0.300 5 W C -0.224 176.372 176.519 0.127 0.000 1.096 5 W CA -0.429 56.904 57.345 -0.020 0.000 1.524 5 W CB 0.114 29.506 29.460 -0.113 0.000 0.991 5 W HN 0.204 nan 8.180 nan 0.000 0.571 6 F N 2.651 122.372 119.950 -0.382 0.000 2.427 6 F HA 0.596 5.125 4.527 0.004 0.000 0.346 6 F C -1.569 173.934 175.800 -0.496 0.000 1.120 6 F CA -1.690 56.173 58.000 -0.229 0.000 1.033 6 F CB 0.812 39.509 39.000 -0.504 0.000 1.126 6 F HN -0.277 nan 8.300 nan 0.000 0.462 7 F N 4.753 124.242 119.950 -0.768 0.000 2.562 7 F HA 0.453 4.983 4.527 0.004 0.000 0.319 7 F C -0.504 174.895 175.800 -0.669 0.000 1.154 7 F CA -0.998 56.676 58.000 -0.543 0.000 0.931 7 F CB 1.822 40.669 39.000 -0.256 0.000 1.198 7 F HN 0.292 nan 8.300 nan 0.000 0.444 8 K N 2.458 122.651 120.400 -0.347 0.000 2.118 8 K HA 0.358 4.680 4.320 0.004 0.000 0.264 8 K C -0.005 176.549 176.600 -0.076 0.000 1.000 8 K CA -0.719 55.453 56.287 -0.191 0.000 0.929 8 K CB 0.390 32.870 32.500 -0.034 0.000 1.021 8 K HN 0.588 nan 8.250 nan 0.000 0.463 9 N N 0.685 119.346 118.700 -0.064 0.000 2.725 9 N HA -0.208 4.535 4.740 0.004 0.000 0.251 9 N C -1.405 174.080 175.510 -0.041 0.000 1.031 9 N CA 0.532 53.555 53.050 -0.045 0.000 0.720 9 N CB -1.045 37.427 38.487 -0.026 0.000 0.930 9 N HN 0.287 nan 8.380 nan 0.000 0.543 10 L N 0.719 121.911 121.223 -0.052 0.000 2.319 10 L HA 0.429 4.772 4.340 0.004 0.000 0.281 10 L C 0.586 177.410 176.870 -0.077 0.000 1.005 10 L CA -0.594 54.208 54.840 -0.063 0.000 0.828 10 L CB 1.616 43.628 42.059 -0.078 0.000 1.227 10 L HN 0.280 nan 8.230 nan 0.000 0.415 11 S N 4.160 119.812 115.700 -0.081 0.000 2.681 11 S HA 0.395 4.867 4.470 0.004 0.000 0.270 11 S C 1.276 175.807 174.600 -0.116 0.000 1.209 11 S CA -0.160 57.985 58.200 -0.091 0.000 0.988 11 S CB 0.976 64.128 63.200 -0.080 0.000 1.006 11 S HN 0.760 nan 8.310 nan 0.000 0.558 12 R N 1.098 121.504 120.500 -0.158 0.000 2.097 12 R HA -0.151 4.192 4.340 0.004 0.000 0.236 12 R C 1.971 178.188 176.300 -0.138 0.000 1.135 12 R CA 1.980 57.934 56.100 -0.242 0.000 0.934 12 R CB -0.568 29.517 30.300 -0.358 0.000 0.846 12 R HN 0.770 nan 8.270 nan 0.000 0.431 13 K N -0.144 120.193 120.400 -0.106 0.000 2.209 13 K HA -0.142 4.180 4.320 0.004 0.000 0.204 13 K C 1.439 178.002 176.600 -0.062 0.000 1.048 13 K CA 1.940 58.187 56.287 -0.066 0.000 0.940 13 K CB -0.022 32.444 32.500 -0.058 0.000 0.729 13 K HN 0.396 nan 8.250 nan 0.000 0.451 14 D N 0.084 120.437 120.400 -0.078 0.000 2.289 14 D HA -0.019 4.623 4.640 0.004 0.000 0.207 14 D C 1.656 177.885 176.300 -0.120 0.000 0.966 14 D CA 0.696 54.642 54.000 -0.089 0.000 0.868 14 D CB 0.168 40.915 40.800 -0.087 0.000 0.943 14 D HN 0.186 nan 8.370 nan 0.000 0.514 15 A N 0.785 123.538 122.820 -0.111 0.000 1.897 15 A HA -0.146 4.177 4.320 0.004 0.000 0.215 15 A C 1.963 179.508 177.584 -0.064 0.000 1.181 15 A CA 1.011 52.975 52.037 -0.122 0.000 0.620 15 A CB -0.344 18.624 19.000 -0.053 0.000 0.821 15 A HN 0.091 nan 8.150 nan 0.000 0.443 16 E N -0.366 119.830 120.200 -0.006 0.000 2.077 16 E HA -0.194 4.158 4.350 0.004 0.000 0.193 16 E C 2.195 178.773 176.600 -0.036 0.000 0.989 16 E CA 1.073 57.477 56.400 0.008 0.000 0.800 16 E CB -0.133 29.589 29.700 0.036 0.000 0.746 16 E HN 0.341 nan 8.360 nan 0.000 0.452 17 R N 0.689 121.158 120.500 -0.051 0.000 2.115 17 R HA -0.100 4.242 4.340 0.004 0.000 0.230 17 R C 2.095 178.352 176.300 -0.071 0.000 1.111 17 R CA 0.923 56.989 56.100 -0.055 0.000 0.976 17 R CB -0.627 29.641 30.300 -0.053 0.000 0.870 17 R HN 0.341 nan 8.270 nan 0.000 0.445 18 Q N 0.617 120.356 119.800 -0.101 0.000 2.016 18 Q HA 0.001 4.344 4.340 0.004 0.000 0.200 18 Q C 2.140 178.073 176.000 -0.112 0.000 0.978 18 Q CA 1.072 56.796 55.803 -0.132 0.000 0.833 18 Q CB 0.034 28.633 28.738 -0.233 0.000 0.895 18 Q HN 0.247 nan 8.270 nan 0.000 0.427 19 L N 0.279 121.438 121.223 -0.105 0.000 2.093 19 L HA -0.128 4.215 4.340 0.004 0.000 0.208 19 L C 2.025 178.855 176.870 -0.066 0.000 1.085 19 L CA 0.594 55.385 54.840 -0.080 0.000 0.755 19 L CB -0.154 41.868 42.059 -0.061 0.000 0.904 19 L HN 0.295 nan 8.230 nan 0.000 0.435 20 L N -0.049 121.138 121.223 -0.060 0.000 2.622 20 L HA 0.062 4.405 4.340 0.004 0.000 0.233 20 L C 1.090 177.931 176.870 -0.049 0.000 1.156 20 L CA -0.536 54.272 54.840 -0.054 0.000 0.866 20 L CB -0.498 41.533 42.059 -0.047 0.000 0.980 20 L HN 0.140 nan 8.230 nan 0.000 0.448 21 A N 0.735 123.525 122.820 -0.050 0.000 2.316 21 A HA 0.508 4.830 4.320 0.004 0.000 0.284 21 A C -2.087 175.476 177.584 -0.036 0.000 1.115 21 A CA -1.440 50.573 52.037 -0.040 0.000 0.812 21 A CB -0.057 18.919 19.000 -0.041 0.000 1.064 21 A HN -0.083 nan 8.150 nan 0.000 0.489 22 P HA 0.128 nan 4.420 nan 0.000 0.267 22 P C 0.906 178.195 177.300 -0.019 0.000 1.201 22 P CA 1.610 64.697 63.100 -0.021 0.000 0.775 22 P CB 0.607 32.299 31.700 -0.013 0.000 0.854 23 G N 0.852 109.642 108.800 -0.015 0.000 2.234 23 G HA2 -0.179 3.784 3.960 0.004 0.000 0.235 23 G HA3 -0.179 3.784 3.960 0.004 0.000 0.235 23 G C 0.205 175.097 174.900 -0.013 0.000 0.997 23 G CA -0.316 44.778 45.100 -0.010 0.000 0.623 23 G HN 0.610 nan 8.290 nan 0.000 0.514 24 N N 1.196 119.880 118.700 -0.027 0.000 2.492 24 N HA 0.672 5.414 4.740 0.004 0.000 0.289 24 N C 0.422 175.901 175.510 -0.052 0.000 1.133 24 N CA 0.662 53.691 53.050 -0.035 0.000 0.961 24 N CB 1.696 40.154 38.487 -0.048 0.000 1.186 24 N HN 0.644 nan 8.380 nan 0.000 0.493 25 T N -2.429 112.098 114.554 -0.044 0.000 2.858 25 T HA 0.408 4.761 4.350 0.004 0.000 0.285 25 T C -0.175 174.469 174.700 -0.093 0.000 1.052 25 T CA -0.644 61.414 62.100 -0.070 0.000 1.009 25 T CB 0.452 69.332 68.868 0.021 0.000 1.241 25 T HN 0.390 nan 8.240 nan 0.000 0.542 26 H N -0.491 118.616 119.070 0.063 0.000 2.897 26 H HA 0.420 4.978 4.556 0.004 0.000 0.347 26 H C 1.721 177.095 175.328 0.076 0.000 1.068 26 H CA 1.593 57.685 56.048 0.073 0.000 1.426 26 H CB 0.198 30.002 29.762 0.070 0.000 1.410 26 H HN 1.203 nan 8.280 nan 0.000 0.597 27 G N 1.790 110.701 108.800 0.185 0.000 2.225 27 G HA2 -0.337 3.626 3.960 0.004 0.000 0.254 27 G HA3 -0.337 3.626 3.960 0.004 0.000 0.254 27 G C 0.470 175.517 174.900 0.246 0.000 0.988 27 G CA 0.156 45.355 45.100 0.165 0.000 0.625 27 G HN 0.648 nan 8.290 nan 0.000 0.527 28 S N 0.871 116.679 115.700 0.180 0.000 2.549 28 S HA 0.619 5.092 4.470 0.004 0.000 0.286 28 S C -0.064 174.663 174.600 0.211 0.000 1.314 28 S CA 0.734 59.025 58.200 0.151 0.000 1.062 28 S CB 0.251 63.468 63.200 0.028 0.000 0.865 28 S HN 1.321 nan 8.310 nan 0.000 0.498 29 F N 1.791 121.762 119.950 0.034 0.000 2.789 29 F HA 0.833 5.363 4.527 0.005 0.000 0.319 29 F C -1.683 174.185 175.800 0.113 0.000 1.168 29 F CA -1.527 56.498 58.000 0.041 0.000 0.934 29 F CB 1.049 40.054 39.000 0.008 0.000 1.375 29 F HN 0.386 nan 8.300 nan 0.000 0.480 30 L N 0.416 121.701 121.223 0.102 0.000 2.612 30 L HA 0.626 4.969 4.340 0.004 0.000 0.256 30 L C -1.816 175.287 176.870 0.389 0.000 0.949 30 L CA -0.826 54.139 54.840 0.209 0.000 0.867 30 L CB 1.623 43.749 42.059 0.112 0.000 1.417 30 L HN 0.832 nan 8.230 nan 0.000 0.414 31 I N 2.597 123.487 120.570 0.533 0.000 2.336 31 I HA 0.531 4.704 4.170 0.004 0.000 0.292 31 I C 0.024 176.352 176.117 0.352 0.000 0.991 31 I CA -0.460 61.123 61.300 0.471 0.000 1.227 31 I CB 1.663 40.019 38.000 0.595 0.000 1.366 31 I HN 0.692 nan 8.210 nan 0.000 0.466 32 R N 4.330 124.980 120.500 0.250 0.000 2.750 32 R HA 0.640 4.982 4.340 0.004 0.000 0.281 32 R C -1.108 175.256 176.300 0.107 0.000 0.972 32 R CA -0.904 55.245 56.100 0.082 0.000 0.912 32 R CB 2.250 32.569 30.300 0.031 0.000 1.187 32 R HN 0.515 nan 8.270 nan 0.000 0.464 33 E N 1.730 121.898 120.200 -0.055 0.000 2.179 33 E HA 0.146 4.498 4.350 0.004 0.000 0.275 33 E C -0.727 175.789 176.600 -0.140 0.000 0.945 33 E CA -0.666 55.641 56.400 -0.156 0.000 0.792 33 E CB 1.830 31.443 29.700 -0.146 0.000 1.125 33 E HN 0.601 nan 8.360 nan 0.000 0.397 34 S N 2.609 118.213 115.700 -0.160 0.000 2.563 34 S HA -0.099 4.373 4.470 0.004 0.000 0.284 34 S C 0.935 175.483 174.600 -0.087 0.000 1.331 34 S CA 0.367 58.503 58.200 -0.107 0.000 1.047 34 S CB 0.908 64.047 63.200 -0.102 0.000 0.859 34 S HN 0.756 nan 8.310 nan 0.000 0.514 35 E N 1.793 121.955 120.200 -0.062 0.000 2.318 35 E HA -0.022 4.330 4.350 0.004 0.000 0.193 35 E C 1.404 177.982 176.600 -0.037 0.000 0.998 35 E CA 0.880 57.254 56.400 -0.044 0.000 0.859 35 E CB -0.013 29.666 29.700 -0.036 0.000 0.812 35 E HN 0.762 nan 8.360 nan 0.000 0.492 36 S N -1.137 114.539 115.700 -0.040 0.000 2.540 36 S HA 0.127 4.599 4.470 0.004 0.000 0.218 36 S C 0.262 174.843 174.600 -0.031 0.000 0.977 36 S CA -0.370 57.812 58.200 -0.031 0.000 0.918 36 S CB 0.890 64.073 63.200 -0.028 0.000 0.806 36 S HN -0.020 nan 8.310 nan 0.000 0.496 37 T N 2.358 116.885 114.554 -0.045 0.000 3.160 37 T HA 0.601 4.954 4.350 0.004 0.000 0.344 37 T C -0.343 174.312 174.700 -0.076 0.000 0.981 37 T CA -0.496 61.577 62.100 -0.046 0.000 1.170 37 T CB 0.971 69.813 68.868 -0.044 0.000 1.016 37 T HN 0.450 nan 8.240 nan 0.000 0.492 38 A N 1.191 123.979 122.820 -0.054 0.000 2.488 38 A HA 0.600 4.923 4.320 0.004 0.000 0.249 38 A C 1.515 179.056 177.584 -0.072 0.000 1.083 38 A CA 0.715 52.713 52.037 -0.064 0.000 0.768 38 A CB -0.499 18.498 19.000 -0.005 0.000 1.017 38 A HN 1.778 nan 8.150 nan 0.000 0.496 39 G N 1.204 109.888 108.800 -0.193 0.000 2.141 39 G HA2 -0.148 3.814 3.960 0.004 0.000 0.231 39 G HA3 -0.148 3.814 3.960 0.004 0.000 0.231 39 G C 0.310 175.060 174.900 -0.250 0.000 0.984 39 G CA 0.315 45.342 45.100 -0.122 0.000 0.660 39 G HN 1.279 nan 8.290 nan 0.000 0.525 40 S N 0.361 115.797 115.700 -0.441 0.000 2.461 40 S HA 0.744 5.216 4.470 0.004 0.000 0.322 40 S C -0.261 174.121 174.600 -0.364 0.000 1.063 40 S CA -0.557 57.505 58.200 -0.230 0.000 1.120 40 S CB 0.065 63.194 63.200 -0.117 0.000 0.968 40 S HN 0.306 nan 8.310 nan 0.000 0.467 41 F N 1.850 121.861 119.950 0.102 0.000 2.458 41 F HA 0.613 5.143 4.527 0.004 0.000 0.330 41 F C 0.854 176.689 175.800 0.058 0.000 1.082 41 F CA -0.627 57.422 58.000 0.082 0.000 0.995 41 F CB 1.842 40.871 39.000 0.049 0.000 1.170 41 F HN 0.262 nan 8.300 nan 0.000 0.478 42 S N 2.183 118.042 115.700 0.266 0.000 2.547 42 S HA 0.547 5.020 4.470 0.004 0.000 0.281 42 S C -1.604 173.122 174.600 0.210 0.000 1.118 42 S CA -0.551 57.759 58.200 0.183 0.000 0.947 42 S CB 1.893 65.159 63.200 0.110 0.000 1.053 42 S HN 0.491 nan 8.310 nan 0.000 0.482 43 L N 3.007 124.350 121.223 0.200 0.000 2.275 43 L HA 0.664 5.006 4.340 0.004 0.000 0.288 43 L C -0.482 176.543 176.870 0.259 0.000 1.046 43 L CA 0.353 55.318 54.840 0.208 0.000 0.805 43 L CB 1.207 43.322 42.059 0.093 0.000 1.193 43 L HN 0.562 nan 8.230 nan 0.000 0.426 44 S N 4.084 119.936 115.700 0.253 0.000 2.498 44 S HA 0.722 5.195 4.470 0.004 0.000 0.317 44 S C -0.871 173.834 174.600 0.176 0.000 1.090 44 S CA -0.581 57.741 58.200 0.204 0.000 1.089 44 S CB 1.365 64.697 63.200 0.221 0.000 0.997 44 S HN 0.437 nan 8.310 nan 0.000 0.470 45 V N 3.614 123.592 119.914 0.107 0.000 2.495 45 V HA 0.536 4.659 4.120 0.004 0.000 0.298 45 V C 0.251 176.376 176.094 0.051 0.000 1.031 45 V CA -1.033 61.349 62.300 0.138 0.000 0.871 45 V CB 1.530 33.457 31.823 0.172 0.000 0.988 45 V HN 0.710 nan 8.190 nan 0.000 0.432 46 R N 2.405 122.945 120.500 0.066 0.000 2.340 46 R HA 0.497 4.839 4.340 0.004 0.000 0.300 46 R C -1.230 175.120 176.300 0.083 0.000 1.069 46 R CA 0.061 56.173 56.100 0.020 0.000 0.984 46 R CB 1.072 31.358 30.300 -0.024 0.000 1.003 46 R HN 0.944 nan 8.270 nan 0.000 0.459 47 D N 1.818 122.287 120.400 0.115 0.000 2.643 47 D HA 0.253 4.895 4.640 0.004 0.000 0.283 47 D C -1.717 174.817 176.300 0.390 0.000 1.242 47 D CA -0.494 53.701 54.000 0.326 0.000 0.863 47 D CB 1.066 41.986 40.800 0.199 0.000 1.382 47 D HN 0.245 nan 8.370 nan 0.000 0.444 48 F N 1.123 121.261 119.950 0.315 0.000 2.421 48 F HA 0.465 4.995 4.527 0.004 0.000 0.337 48 F C -0.596 175.238 175.800 0.057 0.000 1.105 48 F CA -0.524 57.584 58.000 0.180 0.000 1.049 48 F CB 1.329 40.360 39.000 0.052 0.000 1.139 48 F HN 0.151 nan 8.300 nan 0.000 0.479 49 D N 3.918 124.095 120.400 -0.373 0.000 2.492 49 D HA 0.162 4.804 4.640 0.004 0.000 0.248 49 D C 0.572 176.683 176.300 -0.315 0.000 1.101 49 D CA -0.421 53.470 54.000 -0.181 0.000 0.840 49 D CB 1.896 42.600 40.800 -0.159 0.000 1.209 49 D HN 0.527 nan 8.370 nan 0.000 0.524 50 Q N 2.838 122.663 119.800 0.041 0.000 2.268 50 Q HA -0.204 4.138 4.340 0.004 0.000 0.210 50 Q C 0.554 176.559 176.000 0.008 0.000 0.988 50 Q CA 1.933 57.828 55.803 0.153 0.000 0.883 50 Q CB -0.031 28.806 28.738 0.165 0.000 0.911 50 Q HN 0.511 nan 8.270 nan 0.000 0.430 51 N N -0.860 117.802 118.700 -0.063 0.000 2.349 51 N HA -0.001 4.742 4.740 0.004 0.000 0.180 51 N C 0.880 176.323 175.510 -0.112 0.000 1.024 51 N CA 1.108 54.121 53.050 -0.062 0.000 0.869 51 N CB 0.024 38.484 38.487 -0.045 0.000 1.022 51 N HN 0.366 nan 8.380 nan 0.000 0.433 52 Q N -0.056 119.641 119.800 -0.172 0.000 2.282 52 Q HA 0.355 4.698 4.340 0.004 0.000 0.206 52 Q C 0.615 176.457 176.000 -0.263 0.000 0.878 52 Q CA 0.119 55.816 55.803 -0.177 0.000 0.944 52 Q CB 1.032 29.690 28.738 -0.133 0.000 1.100 52 Q HN 0.306 nan 8.270 nan 0.000 0.509 53 G N 1.619 110.117 108.800 -0.502 0.000 2.542 53 G HA2 -0.237 3.725 3.960 0.004 0.000 0.235 53 G HA3 -0.237 3.725 3.960 0.004 0.000 0.235 53 G C -0.718 173.878 174.900 -0.506 0.000 1.286 53 G CA -0.792 43.927 45.100 -0.636 0.000 0.904 53 G HN 0.195 nan 8.290 nan 0.000 0.577 54 E N 0.995 121.064 120.200 -0.219 0.000 2.383 54 E HA 0.358 4.710 4.350 0.004 0.000 0.257 54 E C 0.965 177.504 176.600 -0.101 0.000 1.079 54 E CA 0.727 57.075 56.400 -0.086 0.000 0.934 54 E CB 0.537 30.213 29.700 -0.040 0.000 0.978 54 E HN 1.340 nan 8.360 nan 0.000 0.462 55 V N 0.377 120.240 119.914 -0.086 0.000 3.158 55 V HA 0.725 4.848 4.120 0.004 0.000 0.315 55 V C -0.079 175.965 176.094 -0.084 0.000 1.148 55 V CA -1.018 61.228 62.300 -0.091 0.000 1.042 55 V CB 2.331 34.092 31.823 -0.105 0.000 1.101 55 V HN 0.179 nan 8.190 nan 0.000 0.448 56 V N 1.341 121.174 119.914 -0.135 0.000 2.525 56 V HA 0.520 4.643 4.120 0.004 0.000 0.299 56 V C -0.288 175.555 176.094 -0.419 0.000 1.034 56 V CA -0.603 61.576 62.300 -0.202 0.000 0.863 56 V CB 1.635 33.366 31.823 -0.155 0.000 0.999 56 V HN 0.988 nan 8.190 nan 0.000 0.423 57 K N 2.996 123.160 120.400 -0.394 0.000 2.138 57 K HA 0.661 4.984 4.320 0.004 0.000 0.263 57 K C -0.995 175.168 176.600 -0.728 0.000 0.965 57 K CA -0.603 55.363 56.287 -0.536 0.000 0.868 57 K CB 1.211 33.508 32.500 -0.338 0.000 1.083 57 K HN 0.739 nan 8.250 nan 0.000 0.443 58 H N 1.269 120.122 119.070 -0.362 0.000 2.481 58 H HA 0.290 4.849 4.556 0.004 0.000 0.333 58 H C -1.251 173.825 175.328 -0.421 0.000 1.066 58 H CA -0.605 55.284 56.048 -0.265 0.000 1.209 58 H CB 0.733 30.411 29.762 -0.140 0.000 1.445 58 H HN 0.416 nan 8.280 nan 0.000 0.488 59 Y N 1.427 121.768 120.300 0.068 0.000 2.364 59 Y HA 0.244 4.796 4.550 0.004 0.000 0.340 59 Y C 0.128 176.044 175.900 0.026 0.000 0.975 59 Y CA -1.168 56.939 58.100 0.011 0.000 1.089 59 Y CB 1.449 39.868 38.460 -0.070 0.000 1.192 59 Y HN 0.433 nan 8.280 nan 0.000 0.454 60 K N 3.767 124.259 120.400 0.153 0.000 2.316 60 K HA 0.386 4.708 4.320 0.004 0.000 0.289 60 K C -1.021 175.615 176.600 0.060 0.000 1.070 60 K CA 0.145 56.488 56.287 0.092 0.000 0.928 60 K CB -0.067 32.466 32.500 0.056 0.000 1.039 60 K HN 0.627 nan 8.250 nan 0.000 0.480 61 I N 6.431 127.049 120.570 0.080 0.000 2.352 61 I HA 0.214 4.386 4.170 0.004 0.000 0.290 61 I C 0.537 176.685 176.117 0.050 0.000 1.036 61 I CA -0.676 60.654 61.300 0.050 0.000 1.336 61 I CB 0.611 38.657 38.000 0.077 0.000 1.407 61 I HN 0.409 nan 8.210 nan 0.000 0.497 62 R N 4.965 125.364 120.500 -0.169 0.000 2.596 62 R HA 0.473 4.815 4.340 0.004 0.000 0.267 62 R C -0.747 175.595 176.300 0.071 0.000 1.026 62 R CA -0.994 54.995 56.100 -0.185 0.000 1.087 62 R CB 0.271 30.189 30.300 -0.636 0.000 1.132 62 R HN 0.531 nan 8.270 nan 0.000 0.531 63 N N 0.003 118.815 118.700 0.187 0.000 2.361 63 N HA 0.457 5.199 4.740 0.004 0.000 0.302 63 N C -0.758 174.880 175.510 0.214 0.000 1.074 63 N CA -0.599 52.582 53.050 0.219 0.000 0.850 63 N CB 1.734 40.337 38.487 0.193 0.000 1.228 63 N HN 0.167 nan 8.380 nan 0.000 0.491 64 L N 0.999 122.300 121.223 0.129 0.000 2.344 64 L HA 0.327 4.669 4.340 0.004 0.000 0.272 64 L C 0.633 177.515 176.870 0.020 0.000 1.035 64 L CA -0.675 54.223 54.840 0.096 0.000 0.807 64 L CB 1.142 43.233 42.059 0.052 0.000 1.237 64 L HN 0.571 nan 8.230 nan 0.000 0.442 65 D N 0.389 120.803 120.400 0.022 0.000 2.350 65 D HA -0.123 4.519 4.640 0.004 0.000 0.216 65 D C 1.195 177.487 176.300 -0.014 0.000 0.968 65 D CA 0.842 54.847 54.000 0.008 0.000 0.894 65 D CB 0.018 40.827 40.800 0.014 0.000 0.909 65 D HN 0.593 nan 8.370 nan 0.000 0.520 66 N N -0.334 118.348 118.700 -0.030 0.000 2.398 66 N HA 0.010 4.752 4.740 0.004 0.000 0.188 66 N C 1.287 176.754 175.510 -0.072 0.000 1.122 66 N CA 0.732 53.757 53.050 -0.042 0.000 0.866 66 N CB 0.808 39.270 38.487 -0.041 0.000 0.970 66 N HN 0.111 nan 8.380 nan 0.000 0.462 67 G N -0.158 108.575 108.800 -0.112 0.000 2.175 67 G HA2 -0.216 3.747 3.960 0.004 0.000 0.244 67 G HA3 -0.216 3.747 3.960 0.004 0.000 0.244 67 G C 0.352 174.980 174.900 -0.453 0.000 0.982 67 G CA -0.072 44.899 45.100 -0.215 0.000 0.641 67 G HN 0.713 nan 8.290 nan 0.000 0.527 68 G N -0.731 107.889 108.800 -0.301 0.000 2.599 68 G HA2 0.640 4.602 3.960 0.004 0.000 0.264 68 G HA3 0.640 4.602 3.960 0.004 0.000 0.264 68 G C -0.520 174.185 174.900 -0.326 0.000 1.200 68 G CA -0.549 44.393 45.100 -0.262 0.000 0.896 68 G HN 0.373 nan 8.290 nan 0.000 0.536 69 F N -0.959 119.145 119.950 0.256 0.000 2.588 69 F HA 0.640 5.169 4.527 0.004 0.000 0.314 69 F C -0.477 175.591 175.800 0.447 0.000 1.069 69 F CA -0.701 57.469 58.000 0.283 0.000 0.931 69 F CB 2.441 41.551 39.000 0.184 0.000 1.260 69 F HN 0.658 nan 8.300 nan 0.000 0.465 70 Y N -0.621 119.939 120.300 0.434 0.000 2.565 70 Y HA 0.634 5.186 4.550 0.004 0.000 0.330 70 Y C -1.070 175.003 175.900 0.289 0.000 1.150 70 Y CA -1.325 56.996 58.100 0.368 0.000 1.055 70 Y CB 0.623 39.211 38.460 0.213 0.000 1.337 70 Y HN 0.491 nan 8.280 nan 0.000 0.457 71 I N 1.181 121.917 120.570 0.276 0.000 2.810 71 I HA 0.096 4.269 4.170 0.004 0.000 0.262 71 I C 0.681 176.941 176.117 0.238 0.000 1.131 71 I CA 0.589 61.956 61.300 0.113 0.000 1.453 71 I CB 0.568 38.575 38.000 0.013 0.000 1.161 71 I HN 0.623 nan 8.210 nan 0.000 0.444 72 S N 1.457 117.396 115.700 0.398 0.000 2.482 72 S HA 0.370 4.843 4.470 0.004 0.000 0.303 72 S C -1.973 172.870 174.600 0.405 0.000 1.091 72 S CA -1.702 56.714 58.200 0.359 0.000 1.057 72 S CB 1.436 64.800 63.200 0.273 0.000 1.031 72 S HN -0.087 nan 8.310 nan 0.000 0.485 73 P HA 0.020 nan 4.420 nan 0.000 0.239 73 P C 0.700 177.953 177.300 -0.078 0.000 1.184 73 P CA 0.400 63.458 63.100 -0.070 0.000 0.760 73 P CB 0.055 31.709 31.700 -0.078 0.000 0.884 74 R N -0.797 119.711 120.500 0.013 0.000 2.200 74 R HA 0.163 4.506 4.340 0.004 0.000 0.208 74 R C 0.633 176.882 176.300 -0.084 0.000 1.033 74 R CA 0.403 56.490 56.100 -0.021 0.000 1.000 74 R CB 0.012 30.329 30.300 0.029 0.000 0.906 74 R HN 0.185 nan 8.270 nan 0.000 0.462 75 I N 0.238 120.753 120.570 -0.092 0.000 2.627 75 I HA 0.130 4.302 4.170 0.004 0.000 0.288 75 I C -0.998 174.900 176.117 -0.366 0.000 1.202 75 I CA -0.315 60.798 61.300 -0.313 0.000 1.050 75 I CB 2.008 39.782 38.000 -0.376 0.000 1.264 75 I HN -0.016 nan 8.210 nan 0.000 0.429 76 T N 3.294 117.517 114.554 -0.550 0.000 2.912 76 T HA 0.812 5.164 4.350 0.004 0.000 0.288 76 T C -0.757 173.500 174.700 -0.739 0.000 1.030 76 T CA -0.485 61.403 62.100 -0.353 0.000 1.020 76 T CB 1.317 70.093 68.868 -0.152 0.000 1.056 76 T HN 0.258 nan 8.240 nan 0.000 0.480 77 F N 1.197 121.208 119.950 0.101 0.000 2.563 77 F HA 0.513 5.043 4.527 0.004 0.000 0.316 77 F C -1.601 174.268 175.800 0.114 0.000 1.076 77 F CA -2.536 55.515 58.000 0.085 0.000 0.921 77 F CB 1.964 41.030 39.000 0.110 0.000 1.209 77 F HN 0.335 nan 8.300 nan 0.000 0.462 78 P HA 0.082 nan 4.420 nan 0.000 0.219 78 P C 0.358 177.795 177.300 0.229 0.000 1.150 78 P CA 1.089 64.278 63.100 0.149 0.000 0.814 78 P CB 0.679 32.441 31.700 0.102 0.000 0.787 79 G N -1.491 107.520 108.800 0.352 0.000 2.788 79 G HA2 0.426 4.388 3.960 0.004 0.000 0.293 79 G HA3 0.426 4.388 3.960 0.004 0.000 0.293 79 G C 0.364 175.468 174.900 0.340 0.000 1.392 79 G CA -0.590 44.767 45.100 0.428 0.000 0.810 79 G HN -0.033 nan 8.290 nan 0.000 0.508 80 L N -0.914 120.389 121.223 0.134 0.000 2.109 80 L HA -0.005 4.338 4.340 0.004 0.000 0.207 80 L C 2.578 179.417 176.870 -0.051 0.000 1.086 80 L CA 1.043 55.814 54.840 -0.116 0.000 0.760 80 L CB -0.363 41.579 42.059 -0.196 0.000 0.910 80 L HN 0.569 nan 8.230 nan 0.000 0.437 81 H N -0.093 119.023 119.070 0.076 0.000 2.387 81 H HA -0.162 4.397 4.556 0.004 0.000 0.299 81 H C 2.184 177.480 175.328 -0.055 0.000 1.090 81 H CA 1.417 57.511 56.048 0.077 0.000 1.332 81 H CB 0.109 29.975 29.762 0.173 0.000 1.386 81 H HN 0.225 nan 8.280 nan 0.000 0.516 82 E N 0.192 120.463 120.200 0.119 0.000 2.106 82 E HA -0.092 4.261 4.350 0.004 0.000 0.192 82 E C 2.193 178.634 176.600 -0.264 0.000 0.984 82 E CA 0.525 56.978 56.400 0.088 0.000 0.806 82 E CB -0.210 29.661 29.700 0.284 0.000 0.750 82 E HN 0.381 nan 8.360 nan 0.000 0.458 83 L N -0.062 120.806 121.223 -0.592 0.000 2.083 83 L HA -0.152 4.191 4.340 0.004 0.000 0.209 83 L C 1.998 178.497 176.870 -0.618 0.000 1.083 83 L CA 0.957 55.059 54.840 -1.230 0.000 0.752 83 L CB -0.018 41.606 42.059 -0.723 0.000 0.899 83 L HN 0.044 nan 8.230 nan 0.000 0.433 84 V N -0.030 119.580 119.914 -0.508 0.000 2.453 84 V HA -0.224 3.899 4.120 0.004 0.000 0.247 84 V C 2.719 178.584 176.094 -0.380 0.000 1.048 84 V CA 1.846 63.811 62.300 -0.559 0.000 1.049 84 V CB -0.626 30.635 31.823 -0.936 0.000 0.672 84 V HN 0.480 nan 8.190 nan 0.000 0.457 85 R N -0.781 119.570 120.500 -0.248 0.000 2.092 85 R HA -0.197 4.146 4.340 0.004 0.000 0.231 85 R C 2.341 178.572 176.300 -0.115 0.000 1.119 85 R CA 1.923 57.948 56.100 -0.126 0.000 0.970 85 R CB -0.340 29.947 30.300 -0.022 0.000 0.864 85 R HN 0.690 nan 8.270 nan 0.000 0.440 86 H N -0.344 118.569 119.070 -0.263 0.000 2.253 86 H HA -0.179 4.379 4.556 0.004 0.000 0.296 86 H C 1.260 176.375 175.328 -0.355 0.000 1.074 86 H CA 2.380 58.254 56.048 -0.290 0.000 1.263 86 H CB -0.534 29.002 29.762 -0.377 0.000 1.363 86 H HN 0.194 nan 8.280 nan 0.000 0.489 87 Y N -0.271 119.859 120.300 -0.284 0.000 2.639 87 Y HA -0.059 4.493 4.550 0.004 0.000 0.297 87 Y C 2.400 178.087 175.900 -0.354 0.000 1.151 87 Y CA 1.254 59.136 58.100 -0.363 0.000 1.335 87 Y CB -0.278 37.964 38.460 -0.363 0.000 0.994 87 Y HN 0.275 nan 8.280 nan 0.000 0.548 88 T N -1.119 113.312 114.554 -0.206 0.000 3.067 88 T HA -0.021 4.331 4.350 0.004 0.000 0.257 88 T C 1.297 175.918 174.700 -0.131 0.000 1.105 88 T CA 0.817 62.812 62.100 -0.176 0.000 1.104 88 T CB -0.163 68.609 68.868 -0.160 0.000 0.925 88 T HN 0.488 nan 8.240 nan 0.000 0.498 89 N N 0.402 118.999 118.700 -0.171 0.000 2.220 89 N HA 0.442 5.184 4.740 0.004 0.000 0.195 89 N C -0.132 175.277 175.510 -0.170 0.000 1.123 89 N CA -0.218 52.746 53.050 -0.143 0.000 0.874 89 N CB 0.868 39.279 38.487 -0.126 0.000 0.995 89 N HN 0.185 nan 8.380 nan 0.000 0.498 90 A N 0.007 122.688 122.820 -0.232 0.000 2.547 90 A HA 0.325 4.648 4.320 0.004 0.000 0.298 90 A C 0.604 178.098 177.584 -0.150 0.000 1.062 90 A CA -0.660 51.255 52.037 -0.202 0.000 0.748 90 A CB 0.522 19.359 19.000 -0.273 0.000 1.288 90 A HN 0.076 nan 8.150 nan 0.000 0.396 91 S N 1.248 116.917 115.700 -0.052 0.000 2.383 91 S HA -0.060 4.413 4.470 0.004 0.000 0.227 91 S C 0.734 175.401 174.600 0.111 0.000 1.026 91 S CA 1.433 59.645 58.200 0.019 0.000 0.981 91 S CB -0.411 62.788 63.200 -0.002 0.000 0.818 91 S HN 1.627 nan 8.310 nan 0.000 0.472 92 D N 1.502 121.933 120.400 0.052 0.000 2.720 92 D HA -0.096 4.546 4.640 0.004 0.000 0.229 92 D C 0.925 177.339 176.300 0.190 0.000 1.198 92 D CA 1.498 55.565 54.000 0.112 0.000 0.639 92 D CB -1.489 39.362 40.800 0.086 0.000 1.003 92 D HN 0.899 nan 8.370 nan 0.000 0.411 93 G N -1.564 107.300 108.800 0.107 0.000 2.339 93 G HA2 -0.272 3.690 3.960 0.004 0.000 0.209 93 G HA3 -0.272 3.690 3.960 0.004 0.000 0.209 93 G C 0.247 175.163 174.900 0.026 0.000 1.015 93 G CA -0.051 45.102 45.100 0.088 0.000 0.635 93 G HN 0.529 nan 8.290 nan 0.000 0.499 94 L N 2.131 123.318 121.223 -0.060 0.000 2.482 94 L HA 0.372 4.715 4.340 0.004 0.000 0.273 94 L C 2.600 179.458 176.870 -0.020 0.000 1.228 94 L CA 0.534 55.241 54.840 -0.221 0.000 0.827 94 L CB 0.835 42.653 42.059 -0.402 0.000 1.099 94 L HN 0.816 nan 8.230 nan 0.000 0.494 95 C N -1.159 118.191 119.300 0.084 0.000 2.419 95 C HA 0.144 4.607 4.460 0.004 0.000 0.283 95 C C 1.057 176.082 174.990 0.058 0.000 1.373 95 C CA 0.465 59.548 59.018 0.109 0.000 1.781 95 C CB -1.235 26.605 27.740 0.168 0.000 1.886 95 C HN 0.852 nan 8.230 nan 0.000 0.520 96 T N -0.878 113.689 114.554 0.022 0.000 2.770 96 T HA 0.321 4.673 4.350 0.004 0.000 0.323 96 T C -1.195 173.487 174.700 -0.030 0.000 1.683 96 T CA -0.634 61.474 62.100 0.013 0.000 1.024 96 T CB 1.057 69.957 68.868 0.053 0.000 1.557 96 T HN 0.667 nan 8.240 nan 0.000 0.494 97 R N 2.724 123.207 120.500 -0.028 0.000 2.582 97 R HA 0.540 4.882 4.340 0.004 0.000 0.271 97 R C -0.482 175.772 176.300 -0.076 0.000 1.078 97 R CA -0.405 55.660 56.100 -0.059 0.000 1.127 97 R CB 0.224 30.495 30.300 -0.049 0.000 1.038 97 R HN 0.618 nan 8.270 nan 0.000 0.500 98 L N 2.301 123.422 121.223 -0.171 0.000 2.395 98 L HA 0.180 4.523 4.340 0.004 0.000 0.269 98 L C 1.125 177.969 176.870 -0.043 0.000 1.133 98 L CA -0.556 54.142 54.840 -0.237 0.000 0.812 98 L CB 1.608 43.162 42.059 -0.842 0.000 1.125 98 L HN 0.803 nan 8.230 nan 0.000 0.452 99 S N 0.640 116.437 115.700 0.161 0.000 2.184 99 S HA 0.430 4.902 4.470 0.004 0.000 0.159 99 S C 0.772 175.494 174.600 0.203 0.000 1.364 99 S CA 0.235 58.536 58.200 0.169 0.000 2.236 99 S CB -0.170 63.137 63.200 0.178 0.000 0.365 99 S HN 0.847 nan 8.310 nan 0.000 0.359 100 R N 0.000 120.631 120.500 0.219 0.000 2.786 100 R HA 0.000 4.343 4.340 0.004 0.000 0.208 100 R CA 0.000 56.211 56.100 0.184 0.000 0.921 100 R CB 0.000 30.466 30.300 0.277 0.000 0.687 100 R HN 0.000 nan 8.270 nan 0.000 0.535