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 3nzn_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNAVNLFGQK DRGNHVSGVD RGKVIMYGLS TCVWCKKTKK LLTDLGVDFD DATA SEQUENCE YVYVDRLEGK EEEEAVEEVR RFNPSVSFPT TIINDEKAIV GFKEKEIRES DATA SEQUENCE LGF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.621 174.600 0.035 0.000 1.055 1 S CA 0.000 58.233 58.200 0.056 0.000 1.107 1 S CB 0.000 63.245 63.200 0.075 0.000 0.593 2 N N 1.305 120.015 118.700 0.018 0.000 2.449 2 N HA 0.202 4.942 4.740 0.000 0.000 0.191 2 N C 0.644 176.166 175.510 0.020 0.000 1.161 2 N CA 0.089 53.147 53.050 0.013 0.000 0.863 2 N CB 0.098 38.587 38.487 0.003 0.000 0.980 2 N HN 0.641 nan 8.380 nan 0.000 0.458 3 A N 1.396 124.233 122.820 0.028 0.000 2.425 3 A HA 0.407 4.727 4.320 0.000 0.000 0.242 3 A C 0.516 178.117 177.584 0.028 0.000 1.077 3 A CA -0.514 51.537 52.037 0.023 0.000 0.781 3 A CB 0.620 19.636 19.000 0.026 0.000 1.020 3 A HN 0.237 nan 8.150 nan 0.000 0.494 4 V N 0.443 120.367 119.914 0.016 0.000 2.919 4 V HA 0.673 4.793 4.120 0.000 0.000 0.316 4 V C 0.021 176.118 176.094 0.006 0.000 1.077 4 V CA -0.889 61.422 62.300 0.019 0.000 0.977 4 V CB 1.580 33.411 31.823 0.014 0.000 1.039 4 V HN 1.096 nan 8.190 nan 0.000 0.441 5 N N 1.993 120.704 118.700 0.018 0.000 2.322 5 N HA 0.210 4.951 4.740 0.000 0.000 0.270 5 N C 0.802 176.257 175.510 -0.092 0.000 1.286 5 N CA -0.308 52.740 53.050 -0.003 0.000 0.948 5 N CB 0.216 38.745 38.487 0.071 0.000 1.164 5 N HN 0.748 nan 8.380 nan 0.000 0.551 6 L N -1.571 119.503 121.223 -0.249 0.000 2.127 6 L HA -0.099 4.241 4.340 0.000 0.000 0.211 6 L C 0.800 177.313 176.870 -0.595 0.000 1.089 6 L CA 1.375 55.909 54.840 -0.510 0.000 0.757 6 L CB -0.365 41.186 42.059 -0.847 0.000 0.899 6 L HN 0.438 nan 8.230 nan 0.000 0.434 7 F N -0.957 118.992 119.950 -0.003 0.000 2.660 7 F HA 0.293 4.821 4.527 0.000 0.000 0.302 7 F C 1.665 177.464 175.800 -0.000 0.000 1.103 7 F CA 0.467 58.466 58.000 -0.002 0.000 1.340 7 F CB -0.102 38.896 39.000 -0.004 0.000 1.048 7 F HN 0.088 nan 8.300 nan 0.000 0.551 8 G N -0.307 108.528 108.800 0.059 0.000 2.179 8 G HA2 -0.244 3.716 3.960 0.000 0.000 0.260 8 G HA3 -0.244 3.716 3.960 0.000 0.000 0.260 8 G C 0.317 175.254 174.900 0.061 0.000 0.977 8 G CA -0.362 44.766 45.100 0.047 0.000 0.641 8 G HN 0.287 nan 8.290 nan 0.000 0.533 9 Q N 0.814 120.667 119.800 0.088 0.000 2.314 9 Q HA 0.307 4.647 4.340 0.000 0.000 0.258 9 Q C 0.729 176.763 176.000 0.057 0.000 0.954 9 Q CA 0.030 55.877 55.803 0.073 0.000 0.890 9 Q CB 0.982 29.772 28.738 0.087 0.000 1.210 9 Q HN 0.500 nan 8.270 nan 0.000 0.410 10 K N 1.207 121.637 120.400 0.050 0.000 2.336 10 K HA -0.036 4.284 4.320 0.000 0.000 0.262 10 K C -0.004 176.637 176.600 0.069 0.000 0.992 10 K CA -0.257 56.061 56.287 0.052 0.000 0.927 10 K CB 0.320 32.848 32.500 0.047 0.000 0.956 10 K HN 0.449 nan 8.250 nan 0.000 0.495 11 D N 1.446 121.900 120.400 0.089 0.000 2.349 11 D HA -0.019 4.621 4.640 0.000 0.000 0.266 11 D C 0.197 176.620 176.300 0.204 0.000 1.293 11 D CA 0.463 54.543 54.000 0.133 0.000 0.926 11 D CB 0.422 41.328 40.800 0.177 0.000 1.090 11 D HN 0.328 nan 8.370 nan 0.000 0.502 12 R N 1.934 122.501 120.500 0.112 0.000 2.362 12 R HA 0.405 4.745 4.340 0.000 0.000 0.227 12 R C 1.004 177.245 176.300 -0.098 0.000 0.905 12 R CA 0.087 56.243 56.100 0.094 0.000 1.067 12 R CB 0.837 31.154 30.300 0.028 0.000 1.078 12 R HN 0.582 nan 8.270 nan 0.000 0.516 13 G N 0.024 108.662 108.800 -0.270 0.000 2.316 13 G HA2 -0.094 3.867 3.960 0.000 0.000 0.349 13 G HA3 -0.094 3.867 3.960 0.000 0.000 0.349 13 G C -1.639 172.779 174.900 -0.804 0.000 1.274 13 G CA -0.786 43.828 45.100 -0.809 0.000 1.018 13 G HN 0.110 nan 8.290 nan 0.000 0.486 14 N N -1.775 116.153 118.700 -1.287 0.000 3.227 14 N HA 0.431 5.171 4.740 0.000 0.000 0.241 14 N C -1.894 173.234 175.510 -0.637 0.000 1.480 14 N CA -0.578 52.007 53.050 -0.775 0.000 0.886 14 N CB 1.734 39.922 38.487 -0.497 0.000 1.406 14 N HN 0.897 nan 8.380 nan 0.000 0.514 15 H N -0.024 118.797 119.070 -0.416 0.000 2.476 15 H HA 0.624 5.181 4.556 0.000 0.000 0.328 15 H C -1.220 173.942 175.328 -0.278 0.000 1.073 15 H CA -0.195 55.657 56.048 -0.327 0.000 1.229 15 H CB 0.775 30.414 29.762 -0.206 0.000 1.432 15 H HN 0.091 nan 8.280 nan 0.000 0.477 16 V N 5.548 124.978 119.914 -0.806 0.000 2.357 16 V HA 0.240 4.360 4.120 0.000 0.000 0.284 16 V C -0.085 175.573 176.094 -0.727 0.000 1.018 16 V CA -0.693 61.212 62.300 -0.659 0.000 0.841 16 V CB 1.076 32.540 31.823 -0.598 0.000 0.991 16 V HN 1.002 nan 8.190 nan 0.000 0.437 17 S N 3.842 119.190 115.700 -0.586 0.000 2.549 17 S HA 0.807 5.277 4.470 0.000 0.000 0.279 17 S C 0.339 174.885 174.600 -0.090 0.000 1.321 17 S CA 0.246 58.258 58.200 -0.313 0.000 1.054 17 S CB 1.549 64.667 63.200 -0.136 0.000 0.899 17 S HN 1.299 nan 8.310 nan 0.000 0.497 18 G N 0.714 109.518 108.800 0.006 0.000 2.500 18 G HA2 0.444 4.404 3.960 0.000 0.000 0.299 18 G HA3 0.444 4.404 3.960 0.000 0.000 0.299 18 G C -1.199 173.740 174.900 0.065 0.000 1.242 18 G CA -0.623 44.510 45.100 0.055 0.000 0.859 18 G HN 0.854 nan 8.290 nan 0.000 0.481 19 V N 1.866 121.820 119.914 0.066 0.000 2.521 19 V HA 0.222 4.342 4.120 0.000 0.000 0.286 19 V C 0.060 176.176 176.094 0.037 0.000 1.034 19 V CA -0.041 62.283 62.300 0.039 0.000 1.045 19 V CB 1.224 33.057 31.823 0.017 0.000 0.974 19 V HN 0.624 nan 8.190 nan 0.000 0.480 20 D N 5.365 125.781 120.400 0.026 0.000 2.346 20 D HA 0.121 4.761 4.640 0.000 0.000 0.260 20 D C 0.708 177.003 176.300 -0.010 0.000 1.252 20 D CA -0.003 54.013 54.000 0.027 0.000 0.895 20 D CB 0.407 41.223 40.800 0.025 0.000 1.097 20 D HN 0.496 nan 8.370 nan 0.000 0.489 21 R N 2.587 123.082 120.500 -0.008 0.000 2.700 21 R HA 0.469 4.809 4.340 0.000 0.000 0.377 21 R C 0.685 176.976 176.300 -0.015 0.000 1.130 21 R CA -0.345 55.728 56.100 -0.045 0.000 1.055 21 R CB 0.761 31.004 30.300 -0.095 0.000 1.387 21 R HN 0.594 nan 8.270 nan 0.000 0.580 22 G N 0.229 109.032 108.800 0.005 0.000 2.462 22 G HA2 -0.214 3.746 3.960 0.000 0.000 0.685 22 G HA3 -0.214 3.746 3.960 0.000 0.000 0.685 22 G C -1.517 173.403 174.900 0.033 0.000 1.295 22 G CA -0.891 44.217 45.100 0.013 0.000 0.941 22 G HN -0.003 nan 8.290 nan 0.000 0.554 23 K N -0.258 120.160 120.400 0.031 0.000 2.273 23 K HA 0.600 4.921 4.320 0.000 0.000 0.287 23 K C 0.062 176.691 176.600 0.048 0.000 1.089 23 K CA -0.066 56.244 56.287 0.039 0.000 0.909 23 K CB 0.357 32.874 32.500 0.028 0.000 1.123 23 K HN 1.257 nan 8.250 nan 0.000 0.473 24 V N 6.756 126.718 119.914 0.079 0.000 2.357 24 V HA 0.533 4.653 4.120 0.000 0.000 0.284 24 V C -0.035 176.125 176.094 0.110 0.000 1.018 24 V CA -0.721 61.633 62.300 0.090 0.000 0.841 24 V CB 1.176 33.075 31.823 0.126 0.000 0.991 24 V HN 0.760 nan 8.190 nan 0.000 0.437 25 I N 5.334 125.928 120.570 0.040 0.000 2.447 25 I HA 0.443 4.613 4.170 0.000 0.000 0.287 25 I C -0.180 175.873 176.117 -0.107 0.000 1.023 25 I CA -0.344 60.904 61.300 -0.087 0.000 1.083 25 I CB 1.869 39.705 38.000 -0.273 0.000 1.245 25 I HN 0.536 nan 8.210 nan 0.000 0.434 26 M N 6.877 126.470 119.600 -0.011 0.000 2.077 26 M HA 0.373 4.853 4.480 0.000 0.000 0.348 26 M C -1.527 174.758 176.300 -0.024 0.000 1.252 26 M CA -0.387 54.951 55.300 0.063 0.000 1.096 26 M CB 0.384 33.092 32.600 0.181 0.000 1.568 26 M HN 0.407 nan 8.290 nan 0.000 0.456 27 Y N 3.808 124.242 120.300 0.224 0.000 2.365 27 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 27 Y C 0.781 176.932 175.900 0.418 0.000 1.016 27 Y CA 0.087 58.364 58.100 0.295 0.000 1.196 27 Y CB 1.029 39.696 38.460 0.345 0.000 1.167 27 Y HN 0.786 nan 8.280 nan 0.000 0.509 28 G N 2.612 111.679 108.800 0.445 0.000 3.086 28 G HA2 0.775 4.735 3.960 0.000 0.000 0.282 28 G HA3 0.775 4.735 3.960 0.000 0.000 0.282 28 G C -1.786 173.205 174.900 0.151 0.000 1.343 28 G CA -0.994 44.339 45.100 0.389 0.000 0.895 28 G HN 0.442 nan 8.290 nan 0.000 0.557 29 L N 0.251 121.565 121.223 0.150 0.000 2.370 29 L HA 0.317 4.657 4.340 0.000 0.000 0.266 29 L C 1.655 178.461 176.870 -0.107 0.000 1.002 29 L CA -0.731 54.097 54.840 -0.021 0.000 0.818 29 L CB 2.497 44.492 42.059 -0.106 0.000 1.325 29 L HN 0.734 nan 8.230 nan 0.000 0.418 30 S N -0.899 114.584 115.700 -0.361 0.000 2.419 30 S HA -0.043 4.428 4.470 0.000 0.000 0.233 30 S C 0.705 175.040 174.600 -0.441 0.000 1.016 30 S CA 0.644 58.349 58.200 -0.825 0.000 0.974 30 S CB -0.268 62.587 63.200 -0.574 0.000 0.786 30 S HN 0.663 nan 8.310 nan 0.000 0.492 31 T N 1.431 115.857 114.554 -0.214 0.000 2.809 31 T HA 0.604 4.955 4.350 0.000 0.000 0.284 31 T C -1.028 173.643 174.700 -0.049 0.000 0.992 31 T CA -0.437 61.594 62.100 -0.116 0.000 0.957 31 T CB 1.113 69.932 68.868 -0.082 0.000 0.942 31 T HN 0.517 nan 8.240 nan 0.000 0.439 32 C N 4.040 123.335 119.300 -0.008 0.000 3.224 32 C HA 0.248 4.709 4.460 0.000 0.000 0.433 32 C C 1.160 176.196 174.990 0.076 0.000 0.960 32 C CA -0.605 58.448 59.018 0.060 0.000 1.253 32 C CB -0.394 27.419 27.740 0.122 0.000 1.640 32 C HN 0.734 nan 8.230 nan 0.000 0.591 33 V N 4.424 124.381 119.914 0.071 0.000 2.307 33 V HA -0.080 4.040 4.120 0.000 0.000 0.245 33 V C 1.980 178.159 176.094 0.142 0.000 1.045 33 V CA 2.423 64.761 62.300 0.063 0.000 1.024 33 V CB -0.439 31.399 31.823 0.024 0.000 0.651 33 V HN 0.934 nan 8.190 nan 0.000 0.449 34 W N 0.073 121.355 121.300 -0.031 0.000 2.374 34 W HA -0.124 4.536 4.660 0.001 0.000 0.288 34 W C 2.630 179.142 176.519 -0.012 0.000 1.218 34 W CA 0.739 58.063 57.345 -0.035 0.000 1.245 34 W CB -1.100 28.402 29.460 0.071 0.000 1.126 34 W HN 0.284 nan 8.180 nan 0.000 0.545 35 C N -0.660 118.783 119.300 0.239 0.000 2.432 35 C HA -0.189 4.271 4.460 0.000 0.000 0.277 35 C C 2.698 177.729 174.990 0.070 0.000 1.249 35 C CA 1.349 60.470 59.018 0.172 0.000 1.725 35 C CB -1.260 26.620 27.740 0.233 0.000 2.028 35 C HN 0.326 nan 8.230 nan 0.000 0.477 36 K N 1.094 121.516 120.400 0.037 0.000 2.057 36 K HA -0.176 4.144 4.320 0.000 0.000 0.207 36 K C 2.062 178.593 176.600 -0.117 0.000 1.049 36 K CA 1.429 57.699 56.287 -0.028 0.000 0.931 36 K CB -0.134 32.350 32.500 -0.027 0.000 0.714 36 K HN 0.455 nan 8.250 nan 0.000 0.440 37 K N -0.385 119.882 120.400 -0.221 0.000 2.097 37 K HA -0.086 4.234 4.320 0.000 0.000 0.206 37 K C 2.076 178.425 176.600 -0.418 0.000 1.049 37 K CA 1.801 57.793 56.287 -0.492 0.000 0.933 37 K CB -0.067 31.823 32.500 -1.017 0.000 0.717 37 K HN 0.203 nan 8.250 nan 0.000 0.442 38 T N 1.255 115.674 114.554 -0.225 0.000 2.777 38 T HA -0.132 4.218 4.350 0.000 0.000 0.266 38 T C 1.806 176.455 174.700 -0.086 0.000 1.040 38 T CA 1.187 63.283 62.100 -0.006 0.000 1.141 38 T CB -0.019 68.862 68.868 0.022 0.000 0.868 38 T HN 0.260 nan 8.240 nan 0.000 0.444 39 K N 1.189 121.538 120.400 -0.086 0.000 2.057 39 K HA -0.104 4.216 4.320 0.000 0.000 0.207 39 K C 2.203 178.753 176.600 -0.083 0.000 1.049 39 K CA 1.265 57.498 56.287 -0.090 0.000 0.931 39 K CB -0.014 32.402 32.500 -0.139 0.000 0.714 39 K HN 0.197 nan 8.250 nan 0.000 0.440 40 K N 0.445 120.792 120.400 -0.087 0.000 2.057 40 K HA -0.154 4.166 4.320 0.000 0.000 0.207 40 K C 2.130 178.694 176.600 -0.060 0.000 1.049 40 K CA 1.154 57.403 56.287 -0.063 0.000 0.931 40 K CB -0.190 32.263 32.500 -0.078 0.000 0.714 40 K HN 0.101 nan 8.250 nan 0.000 0.440 41 L N 1.586 122.775 121.223 -0.056 0.000 2.017 41 L HA -0.160 4.181 4.340 0.000 0.000 0.208 41 L C 1.905 178.684 176.870 -0.152 0.000 1.073 41 L CA 1.535 56.345 54.840 -0.050 0.000 0.745 41 L CB -0.401 41.692 42.059 0.057 0.000 0.894 41 L HN 0.121 nan 8.230 nan 0.000 0.432 42 L N -1.119 119.938 121.223 -0.277 0.000 2.042 42 L HA -0.249 4.091 4.340 0.000 0.000 0.210 42 L C 2.356 179.073 176.870 -0.255 0.000 1.076 42 L CA 1.858 56.400 54.840 -0.496 0.000 0.749 42 L CB -1.106 40.198 42.059 -1.258 0.000 0.893 42 L HN 0.310 nan 8.230 nan 0.000 0.432 43 T N -1.003 113.519 114.554 -0.052 0.000 2.684 43 T HA -0.194 4.157 4.350 0.000 0.000 0.267 43 T C 1.424 176.151 174.700 0.044 0.000 1.036 43 T CA 1.618 63.798 62.100 0.133 0.000 1.148 43 T CB -0.280 68.665 68.868 0.128 0.000 0.863 43 T HN 0.314 nan 8.240 nan 0.000 0.436 44 D N 0.943 121.334 120.400 -0.016 0.000 2.219 44 D HA 0.030 4.670 4.640 0.000 0.000 0.205 44 D C 1.830 178.098 176.300 -0.053 0.000 0.970 44 D CA 0.543 54.524 54.000 -0.030 0.000 0.851 44 D CB -0.257 40.514 40.800 -0.048 0.000 0.943 44 D HN 0.335 nan 8.370 nan 0.000 0.488 45 L N -0.592 120.578 121.223 -0.089 0.000 2.554 45 L HA 0.130 4.470 4.340 0.000 0.000 0.226 45 L C 1.530 178.458 176.870 0.097 0.000 1.137 45 L CA 0.419 55.185 54.840 -0.123 0.000 0.863 45 L CB -0.125 41.765 42.059 -0.282 0.000 0.985 45 L HN 0.112 nan 8.230 nan 0.000 0.451 46 G N 0.426 109.284 108.800 0.098 0.000 2.155 46 G HA2 -0.279 3.681 3.960 0.000 0.000 0.257 46 G HA3 -0.279 3.681 3.960 0.000 0.000 0.257 46 G C 0.245 175.247 174.900 0.169 0.000 0.983 46 G CA 0.412 45.592 45.100 0.132 0.000 0.676 46 G HN 0.195 nan 8.290 nan 0.000 0.528 47 V N 0.117 120.155 119.914 0.206 0.000 2.834 47 V HA 0.529 4.650 4.120 0.000 0.000 0.301 47 V C 0.615 176.869 176.094 0.267 0.000 1.066 47 V CA -0.019 62.407 62.300 0.209 0.000 1.052 47 V CB 1.472 33.417 31.823 0.203 0.000 1.021 47 V HN 0.366 nan 8.190 nan 0.000 0.480 48 D N 4.563 125.085 120.400 0.204 0.000 2.383 48 D HA 0.435 5.075 4.640 0.000 0.000 0.252 48 D C -0.624 175.879 176.300 0.338 0.000 1.166 48 D CA 0.344 54.469 54.000 0.209 0.000 0.879 48 D CB 0.257 41.160 40.800 0.171 0.000 1.164 48 D HN 0.486 nan 8.370 nan 0.000 0.462 49 F N 0.713 120.707 119.950 0.074 0.000 2.713 49 F HA 0.518 5.046 4.527 0.001 0.000 0.311 49 F C -1.628 174.257 175.800 0.141 0.000 1.141 49 F CA -1.166 56.890 58.000 0.093 0.000 0.939 49 F CB 1.273 40.310 39.000 0.063 0.000 1.325 49 F HN 0.023 nan 8.300 nan 0.000 0.453 50 D N 1.007 121.452 120.400 0.077 0.000 2.269 50 D HA 0.354 4.994 4.640 0.000 0.000 0.244 50 D C -1.429 174.886 176.300 0.025 0.000 0.992 50 D CA -0.080 53.849 54.000 -0.117 0.000 0.894 50 D CB 2.192 42.922 40.800 -0.116 0.000 1.248 50 D HN 0.692 nan 8.370 nan 0.000 0.468 51 Y N -1.780 118.389 120.300 -0.219 0.000 2.462 51 Y HA 0.725 5.275 4.550 0.001 0.000 0.346 51 Y C -1.204 174.487 175.900 -0.347 0.000 0.976 51 Y CA -1.135 56.849 58.100 -0.193 0.000 1.044 51 Y CB 1.273 39.680 38.460 -0.088 0.000 1.230 51 Y HN 0.030 nan 8.280 nan 0.000 0.455 52 V N 3.866 123.631 119.914 -0.249 0.000 2.577 52 V HA 0.241 4.362 4.120 0.000 0.000 0.303 52 V C -1.378 174.667 176.094 -0.082 0.000 1.042 52 V CA -0.976 61.168 62.300 -0.261 0.000 0.872 52 V CB 1.343 33.063 31.823 -0.170 0.000 0.998 52 V HN 0.679 nan 8.190 nan 0.000 0.423 53 Y N 3.801 124.139 120.300 0.063 0.000 2.595 53 Y HA 0.286 4.837 4.550 0.000 0.000 0.347 53 Y C 1.258 177.156 175.900 -0.005 0.000 1.025 53 Y CA -0.751 57.372 58.100 0.039 0.000 1.295 53 Y CB 0.846 39.333 38.460 0.045 0.000 1.147 53 Y HN 0.410 nan 8.280 nan 0.000 0.515 54 V N 2.131 122.104 119.914 0.098 0.000 2.469 54 V HA -0.303 3.818 4.120 0.000 0.000 0.251 54 V C 1.931 178.026 176.094 0.003 0.000 1.064 54 V CA 2.287 64.611 62.300 0.040 0.000 1.066 54 V CB -0.248 31.559 31.823 -0.027 0.000 0.667 54 V HN 0.779 nan 8.190 nan 0.000 0.461 55 D N 0.050 120.425 120.400 -0.041 0.000 2.310 55 D HA -0.199 4.441 4.640 0.000 0.000 0.212 55 D C 1.901 178.209 176.300 0.014 0.000 0.965 55 D CA 0.834 54.816 54.000 -0.030 0.000 0.879 55 D CB -0.283 40.479 40.800 -0.063 0.000 0.921 55 D HN 0.377 nan 8.370 nan 0.000 0.510 56 R N -0.020 120.513 120.500 0.056 0.000 2.312 56 R HA 0.274 4.614 4.340 0.000 0.000 0.205 56 R C 0.816 177.150 176.300 0.057 0.000 0.904 56 R CA -0.201 55.938 56.100 0.064 0.000 1.052 56 R CB 0.553 30.921 30.300 0.112 0.000 1.014 56 R HN 0.243 nan 8.270 nan 0.000 0.503 57 L N 1.600 122.856 121.223 0.056 0.000 2.466 57 L HA 0.086 4.426 4.340 0.000 0.000 0.257 57 L C 1.014 177.907 176.870 0.037 0.000 1.189 57 L CA -0.184 54.685 54.840 0.048 0.000 0.813 57 L CB 0.365 42.460 42.059 0.060 0.000 1.118 57 L HN -0.053 nan 8.230 nan 0.000 0.471 58 E N 0.899 121.118 120.200 0.032 0.000 2.392 58 E HA 0.011 4.361 4.350 0.000 0.000 0.259 58 E C 0.933 177.551 176.600 0.029 0.000 1.108 58 E CA 0.414 56.830 56.400 0.026 0.000 0.916 58 E CB 0.739 30.451 29.700 0.020 0.000 0.989 58 E HN 0.791 nan 8.360 nan 0.000 0.432 59 G N 1.527 110.343 108.800 0.026 0.000 2.491 59 G HA2 -0.406 3.555 3.960 0.000 0.000 0.218 59 G HA3 -0.406 3.555 3.960 0.000 0.000 0.218 59 G C 1.718 176.636 174.900 0.030 0.000 1.180 59 G CA 1.960 47.076 45.100 0.027 0.000 0.774 59 G HN 0.565 nan 8.290 nan 0.000 0.562 60 K N 0.456 120.871 120.400 0.026 0.000 2.057 60 K HA -0.027 4.293 4.320 0.000 0.000 0.207 60 K C 2.272 178.892 176.600 0.034 0.000 1.049 60 K CA 2.090 58.392 56.287 0.026 0.000 0.931 60 K CB -0.637 31.875 32.500 0.020 0.000 0.714 60 K HN 0.442 nan 8.250 nan 0.000 0.440 61 E N 0.073 120.295 120.200 0.037 0.000 2.106 61 E HA -0.098 4.253 4.350 0.000 0.000 0.192 61 E C 2.036 178.676 176.600 0.067 0.000 0.984 61 E CA 1.163 57.592 56.400 0.049 0.000 0.806 61 E CB -0.005 29.721 29.700 0.043 0.000 0.750 61 E HN 0.796 nan 8.360 nan 0.000 0.458 62 E N 0.573 120.811 120.200 0.062 0.000 2.058 62 E HA -0.291 4.059 4.350 0.000 0.000 0.194 62 E C 1.858 178.503 176.600 0.075 0.000 0.997 62 E CA 1.360 57.805 56.400 0.074 0.000 0.801 62 E CB 0.039 29.774 29.700 0.059 0.000 0.746 62 E HN 0.081 nan 8.360 nan 0.000 0.450 63 E N 0.898 121.132 120.200 0.057 0.000 2.085 63 E HA -0.218 4.132 4.350 0.000 0.000 0.194 63 E C 1.708 178.333 176.600 0.041 0.000 0.994 63 E CA 1.863 58.291 56.400 0.047 0.000 0.801 63 E CB -0.049 29.672 29.700 0.036 0.000 0.743 63 E HN 0.379 nan 8.360 nan 0.000 0.453 64 E N -0.258 119.969 120.200 0.045 0.000 2.077 64 E HA -0.133 4.218 4.350 0.000 0.000 0.193 64 E C 2.027 178.649 176.600 0.036 0.000 0.989 64 E CA 1.100 57.525 56.400 0.041 0.000 0.800 64 E CB -0.233 29.497 29.700 0.051 0.000 0.746 64 E HN 0.381 nan 8.360 nan 0.000 0.452 65 A N 0.844 123.702 122.820 0.065 0.000 1.930 65 A HA -0.134 4.187 4.320 0.000 0.000 0.217 65 A C 2.489 180.013 177.584 -0.101 0.000 1.175 65 A CA 1.049 53.096 52.037 0.017 0.000 0.627 65 A CB -0.638 18.477 19.000 0.192 0.000 0.815 65 A HN 0.121 nan 8.150 nan 0.000 0.443 66 V N -0.022 119.908 119.914 0.028 0.000 2.332 66 V HA -0.270 3.850 4.120 0.000 0.000 0.248 66 V C 2.595 178.675 176.094 -0.023 0.000 1.055 66 V CA 2.503 64.830 62.300 0.045 0.000 1.038 66 V CB -0.692 31.191 31.823 0.101 0.000 0.651 66 V HN 0.701 nan 8.190 nan 0.000 0.450 67 E N 0.269 120.457 120.200 -0.021 0.000 2.077 67 E HA -0.246 4.104 4.350 0.000 0.000 0.193 67 E C 2.168 178.737 176.600 -0.051 0.000 0.989 67 E CA 1.639 58.021 56.400 -0.030 0.000 0.800 67 E CB -0.223 29.469 29.700 -0.013 0.000 0.746 67 E HN 0.672 nan 8.360 nan 0.000 0.452 68 E N -0.798 119.358 120.200 -0.074 0.000 2.118 68 E HA -0.167 4.183 4.350 0.000 0.000 0.195 68 E C 1.895 178.465 176.600 -0.050 0.000 0.992 68 E CA 1.422 57.783 56.400 -0.065 0.000 0.804 68 E CB 0.053 29.683 29.700 -0.117 0.000 0.741 68 E HN 0.159 nan 8.360 nan 0.000 0.458 69 V N 0.956 120.754 119.914 -0.193 0.000 2.358 69 V HA -0.235 3.885 4.120 0.000 0.000 0.246 69 V C 2.550 178.628 176.094 -0.026 0.000 1.047 69 V CA 2.043 64.276 62.300 -0.111 0.000 1.035 69 V CB -0.607 31.094 31.823 -0.203 0.000 0.658 69 V HN 0.305 nan 8.190 nan 0.000 0.452 70 R N 0.364 120.828 120.500 -0.060 0.000 2.127 70 R HA -0.229 4.111 4.340 0.000 0.000 0.238 70 R C 2.473 178.723 176.300 -0.083 0.000 1.134 70 R CA 1.941 58.005 56.100 -0.059 0.000 0.975 70 R CB -0.347 29.923 30.300 -0.051 0.000 0.865 70 R HN 0.457 nan 8.270 nan 0.000 0.447 71 R N -0.650 119.772 120.500 -0.129 0.000 2.139 71 R HA -0.166 4.174 4.340 0.000 0.000 0.243 71 R C 0.982 176.971 176.300 -0.519 0.000 1.145 71 R CA 1.769 57.672 56.100 -0.328 0.000 0.976 71 R CB -0.098 29.949 30.300 -0.422 0.000 0.866 71 R HN 0.237 nan 8.270 nan 0.000 0.449 72 F N -1.282 118.645 119.950 -0.039 0.000 2.704 72 F HA 0.275 4.802 4.527 -0.000 0.000 0.304 72 F C 0.092 175.872 175.800 -0.033 0.000 1.094 72 F CA -0.350 57.634 58.000 -0.026 0.000 1.275 72 F CB 0.574 39.566 39.000 -0.014 0.000 1.073 72 F HN -0.035 nan 8.300 nan 0.000 0.586 73 N N -0.023 118.718 118.700 0.068 0.000 2.839 73 N HA 0.214 4.954 4.740 0.000 0.000 0.230 73 N C -2.518 172.977 175.510 -0.025 0.000 1.388 73 N CA -1.658 51.407 53.050 0.024 0.000 0.747 73 N CB 1.028 39.518 38.487 0.006 0.000 1.411 73 N HN -0.252 nan 8.380 nan 0.000 0.556 74 P HA -0.112 nan 4.420 nan 0.000 0.219 74 P C 1.252 178.533 177.300 -0.031 0.000 1.146 74 P CA 1.160 64.241 63.100 -0.032 0.000 0.808 74 P CB 0.221 31.906 31.700 -0.025 0.000 0.779 75 S N -1.264 114.418 115.700 -0.029 0.000 2.481 75 S HA -0.036 4.434 4.470 0.000 0.000 0.231 75 S C 0.792 175.357 174.600 -0.059 0.000 0.996 75 S CA 0.377 58.559 58.200 -0.029 0.000 0.942 75 S CB -1.207 61.983 63.200 -0.016 0.000 0.768 75 S HN -0.050 nan 8.310 nan 0.000 0.520 76 V N 1.688 121.535 119.914 -0.112 0.000 6.177 76 V HA -0.154 3.966 4.120 0.000 0.000 0.277 76 V C 0.323 176.182 176.094 -0.392 0.000 0.580 76 V CA 0.562 62.727 62.300 -0.226 0.000 0.697 76 V CB -3.068 28.692 31.823 -0.105 0.000 0.575 76 V HN 0.978 nan 8.190 nan 0.000 0.569 77 S N 1.673 117.092 115.700 -0.469 0.000 2.648 77 S HA 0.981 5.451 4.470 0.000 0.000 0.305 77 S C -1.048 173.138 174.600 -0.690 0.000 1.094 77 S CA -0.826 57.127 58.200 -0.412 0.000 0.983 77 S CB 2.702 65.865 63.200 -0.061 0.000 1.101 77 S HN 0.422 nan 8.310 nan 0.000 0.514 78 F N 1.080 121.139 119.950 0.181 0.000 2.556 78 F HA 0.626 5.153 4.527 0.000 0.000 0.314 78 F C -2.400 173.557 175.800 0.261 0.000 1.106 78 F CA -1.968 56.157 58.000 0.210 0.000 0.911 78 F CB 2.176 41.295 39.000 0.199 0.000 1.190 78 F HN 0.416 nan 8.300 nan 0.000 0.448 79 P HA 0.357 nan 4.420 nan 0.000 0.284 79 P C -0.988 176.441 177.300 0.215 0.000 1.258 79 P CA -0.455 62.855 63.100 0.349 0.000 0.824 79 P CB 1.740 33.578 31.700 0.231 0.000 1.038 80 T N 1.134 115.834 114.554 0.244 0.000 2.847 80 T HA 0.360 4.710 4.350 0.000 0.000 0.291 80 T C -0.415 174.416 174.700 0.217 0.000 0.998 80 T CA -0.215 61.980 62.100 0.159 0.000 0.967 80 T CB 0.625 69.548 68.868 0.091 0.000 0.954 80 T HN 0.230 nan 8.240 nan 0.000 0.441 81 T N 4.701 119.311 114.554 0.094 0.000 2.743 81 T HA 0.559 4.909 4.350 0.000 0.000 0.292 81 T C 0.038 174.727 174.700 -0.017 0.000 0.972 81 T CA -0.435 61.699 62.100 0.058 0.000 0.967 81 T CB 0.173 69.035 68.868 -0.011 0.000 0.926 81 T HN 0.431 nan 8.240 nan 0.000 0.459 82 I N 4.158 124.736 120.570 0.014 0.000 2.433 82 I HA 0.495 4.665 4.170 0.000 0.000 0.292 82 I C -0.445 175.628 176.117 -0.073 0.000 1.001 82 I CA -0.947 60.276 61.300 -0.127 0.000 1.119 82 I CB 1.801 39.784 38.000 -0.029 0.000 1.289 82 I HN 0.457 nan 8.210 nan 0.000 0.438 83 I N 5.495 125.984 120.570 -0.136 0.000 2.355 83 I HA 0.280 4.450 4.170 0.000 0.000 0.288 83 I C 0.168 176.266 176.117 -0.033 0.000 0.999 83 I CA -0.384 60.884 61.300 -0.054 0.000 1.163 83 I CB 1.017 38.987 38.000 -0.050 0.000 1.316 83 I HN 0.687 nan 8.210 nan 0.000 0.454 84 N N 3.410 122.117 118.700 0.011 0.000 2.708 84 N HA -0.249 4.491 4.740 0.000 0.000 0.249 84 N C -0.148 175.402 175.510 0.068 0.000 1.097 84 N CA 0.702 53.774 53.050 0.036 0.000 0.710 84 N CB -0.859 37.646 38.487 0.029 0.000 1.032 84 N HN 0.779 nan 8.380 nan 0.000 0.551 85 D N -0.917 119.533 120.400 0.082 0.000 2.702 85 D HA -0.230 4.411 4.640 0.000 0.000 0.233 85 D C 0.710 177.185 176.300 0.292 0.000 1.164 85 D CA 1.554 55.669 54.000 0.191 0.000 0.638 85 D CB -0.374 40.543 40.800 0.196 0.000 1.041 85 D HN 0.682 nan 8.370 nan 0.000 0.422 86 E N -0.510 119.802 120.200 0.185 0.000 2.444 86 E HA 0.038 4.389 4.350 0.000 0.000 0.209 86 E C 0.415 177.155 176.600 0.234 0.000 0.806 86 E CA 0.375 56.916 56.400 0.235 0.000 1.240 86 E CB 0.586 30.351 29.700 0.108 0.000 1.238 86 E HN 0.543 nan 8.360 nan 0.000 0.591 87 K N -0.534 119.817 120.400 -0.080 0.000 2.556 87 K HA 0.791 5.111 4.320 0.000 0.000 0.274 87 K C -1.351 174.959 176.600 -0.483 0.000 0.966 87 K CA -0.899 55.303 56.287 -0.141 0.000 0.865 87 K CB 2.251 34.737 32.500 -0.024 0.000 1.444 87 K HN -0.012 nan 8.250 nan 0.000 0.433 88 A N 1.324 123.939 122.820 -0.342 0.000 2.606 88 A HA 0.732 5.052 4.320 0.000 0.000 0.293 88 A C -1.729 175.786 177.584 -0.115 0.000 1.082 88 A CA -0.915 50.915 52.037 -0.346 0.000 0.685 88 A CB 1.088 19.781 19.000 -0.511 0.000 1.284 88 A HN 0.564 nan 8.150 nan 0.000 0.408 89 I N 0.575 121.092 120.570 -0.089 0.000 2.436 89 I HA 0.456 4.626 4.170 0.000 0.000 0.289 89 I C -0.522 175.573 176.117 -0.036 0.000 1.010 89 I CA -0.606 60.658 61.300 -0.059 0.000 1.098 89 I CB 2.007 39.955 38.000 -0.087 0.000 1.266 89 I HN 0.272 nan 8.210 nan 0.000 0.434 90 V N 6.188 126.092 119.914 -0.017 0.000 2.364 90 V HA 0.839 4.959 4.120 0.000 0.000 0.272 90 V C 0.749 176.828 176.094 -0.025 0.000 1.036 90 V CA 0.124 62.431 62.300 0.012 0.000 0.880 90 V CB 0.187 32.037 31.823 0.045 0.000 0.991 90 V HN 1.111 nan 8.190 nan 0.000 0.460 91 G N 4.549 113.322 108.800 -0.046 0.000 2.685 91 G HA2 -0.170 3.790 3.960 0.000 0.000 0.387 91 G HA3 -0.170 3.790 3.960 0.000 0.000 0.387 91 G C -0.685 173.854 174.900 -0.601 0.000 1.324 91 G CA -0.465 44.436 45.100 -0.331 0.000 0.878 91 G HN 0.947 nan 8.290 nan 0.000 0.527 92 F N 2.067 121.048 119.950 -1.615 0.000 2.566 92 F HA 0.598 5.125 4.527 -0.000 0.000 0.349 92 F C 0.445 175.814 175.800 -0.718 0.000 1.245 92 F CA -0.771 56.546 58.000 -1.139 0.000 1.169 92 F CB 0.188 38.324 39.000 -1.440 0.000 1.470 92 F HN 0.183 nan 8.300 nan 0.000 0.634 93 K N 5.734 125.701 120.400 -0.723 0.000 2.592 93 K HA 0.102 4.422 4.320 0.000 0.000 0.212 93 K C 0.831 177.133 176.600 -0.498 0.000 1.013 93 K CA -0.143 55.824 56.287 -0.533 0.000 1.034 93 K CB 1.039 33.362 32.500 -0.295 0.000 1.292 93 K HN 0.638 nan 8.250 nan 0.000 0.521 94 E N 1.275 121.090 120.200 -0.641 0.000 2.077 94 E HA -0.214 4.136 4.350 0.000 0.000 0.193 94 E C 1.619 178.050 176.600 -0.283 0.000 0.989 94 E CA 1.426 57.537 56.400 -0.481 0.000 0.800 94 E CB 0.102 29.514 29.700 -0.480 0.000 0.746 94 E HN 0.346 nan 8.360 nan 0.000 0.452 95 K N 0.651 120.915 120.400 -0.227 0.000 2.103 95 K HA -0.132 4.188 4.320 0.000 0.000 0.204 95 K C 2.035 178.565 176.600 -0.117 0.000 1.052 95 K CA 1.386 57.584 56.287 -0.148 0.000 0.945 95 K CB 0.032 32.464 32.500 -0.112 0.000 0.722 95 K HN 0.211 nan 8.250 nan 0.000 0.443 96 E N 0.530 120.652 120.200 -0.131 0.000 2.077 96 E HA -0.193 4.157 4.350 0.000 0.000 0.193 96 E C 2.015 178.561 176.600 -0.091 0.000 0.989 96 E CA 1.402 57.743 56.400 -0.097 0.000 0.800 96 E CB -0.109 29.531 29.700 -0.101 0.000 0.746 96 E HN 0.334 nan 8.360 nan 0.000 0.452 97 I N 0.828 121.319 120.570 -0.131 0.000 2.163 97 I HA -0.305 3.866 4.170 0.000 0.000 0.243 97 I C 2.598 178.688 176.117 -0.045 0.000 1.085 97 I CA 1.237 62.472 61.300 -0.108 0.000 1.347 97 I CB -0.251 37.651 38.000 -0.163 0.000 1.044 97 I HN 0.044 nan 8.210 nan 0.000 0.408 98 R N 0.547 121.002 120.500 -0.074 0.000 2.073 98 R HA -0.179 4.161 4.340 0.000 0.000 0.234 98 R C 2.232 178.617 176.300 0.141 0.000 1.134 98 R CA 1.590 57.699 56.100 0.014 0.000 0.952 98 R CB -0.324 29.906 30.300 -0.116 0.000 0.850 98 R HN 0.471 nan 8.270 nan 0.000 0.433 99 E N 0.019 120.245 120.200 0.044 0.000 2.072 99 E HA -0.114 4.236 4.350 0.000 0.000 0.191 99 E C 2.043 178.664 176.600 0.035 0.000 0.985 99 E CA 1.228 57.653 56.400 0.041 0.000 0.801 99 E CB 0.018 29.721 29.700 0.004 0.000 0.750 99 E HN 0.190 nan 8.360 nan 0.000 0.452 100 S N 0.833 116.543 115.700 0.017 0.000 2.423 100 S HA -0.044 4.426 4.470 0.000 0.000 0.231 100 S C 1.812 176.420 174.600 0.013 0.000 1.014 100 S CA 0.646 58.848 58.200 0.003 0.000 0.965 100 S CB 0.009 63.197 63.200 -0.020 0.000 0.785 100 S HN 0.190 nan 8.310 nan 0.000 0.495 101 L N 0.390 121.648 121.223 0.058 0.000 2.591 101 L HA 0.210 4.550 4.340 0.000 0.000 0.228 101 L C 1.592 178.424 176.870 -0.063 0.000 1.133 101 L CA 0.386 55.252 54.840 0.043 0.000 0.880 101 L CB -0.201 41.976 42.059 0.196 0.000 1.033 101 L HN 0.496 nan 8.230 nan 0.000 0.450 102 G N -0.664 108.124 108.800 -0.019 0.000 2.141 102 G HA2 -0.281 3.679 3.960 0.000 0.000 0.231 102 G HA3 -0.281 3.679 3.960 0.000 0.000 0.231 102 G C 0.209 175.033 174.900 -0.126 0.000 0.984 102 G CA -0.404 44.644 45.100 -0.088 0.000 0.660 102 G HN 0.141 nan 8.290 nan 0.000 0.525 103 F N 0.000 119.933 119.950 -0.028 0.000 2.286 103 F HA 0.000 4.527 4.527 0.001 0.000 0.279 103 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 103 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 103 F HN 0.000 nan 8.300 nan 0.000 0.574