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 3dwa_1_D DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGX FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSXKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKKN 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.721 176.600 0.202 0.000 1.382 1 E CA 0.000 56.408 56.400 0.014 0.000 0.976 1 E CB 0.000 29.551 29.700 -0.248 0.000 0.812 2 W N 1.940 123.310 121.300 0.117 0.000 3.573 2 W HA 0.478 5.139 4.660 0.001 0.000 0.306 2 W C 0.427 177.092 176.519 0.242 0.000 1.227 2 W CA 0.011 57.451 57.345 0.158 0.000 1.212 2 W CB 1.323 30.814 29.460 0.052 0.000 1.331 2 W HN 0.538 nan 8.180 nan 0.000 0.524 3 T N 2.734 117.197 114.554 -0.152 0.000 2.714 3 T HA -0.170 4.180 4.350 0.000 0.000 0.268 3 T C 1.400 175.442 174.700 -1.096 0.000 1.036 3 T CA 2.486 64.197 62.100 -0.649 0.000 1.148 3 T CB -0.461 68.032 68.868 -0.625 0.000 0.856 3 T HN 0.664 nan 8.240 nan 0.000 0.462 4 G N 1.423 108.882 108.800 -2.237 0.000 3.314 4 G HA2 0.124 4.084 3.960 0.000 0.000 0.238 4 G HA3 0.124 4.084 3.960 0.000 0.000 0.238 4 G C -0.246 174.080 174.900 -0.957 0.000 1.184 4 G CA -0.392 43.556 45.100 -1.921 0.000 0.806 4 G HN 0.318 nan 8.290 nan 0.000 0.536 5 D N 0.896 121.039 120.400 -0.428 0.000 2.449 5 D HA 0.203 4.843 4.640 0.000 0.000 0.236 5 D C 0.888 177.135 176.300 -0.088 0.000 1.149 5 D CA 0.295 54.263 54.000 -0.052 0.000 0.878 5 D CB 1.225 42.061 40.800 0.060 0.000 1.198 5 D HN 0.128 nan 8.370 nan 0.000 0.446 6 A N 3.780 126.591 122.820 -0.015 0.000 3.051 6 A HA 0.129 4.450 4.320 0.000 0.000 0.257 6 A C 0.561 178.129 177.584 -0.027 0.000 1.785 6 A CA 0.139 52.163 52.037 -0.023 0.000 1.420 6 A CB -0.404 18.601 19.000 0.008 0.000 1.063 6 A HN 0.365 nan 8.150 nan 0.000 0.630 7 R N -0.385 120.081 120.500 -0.056 0.000 2.905 7 R HA 0.367 4.707 4.340 0.000 0.000 0.260 7 R C -1.304 174.931 176.300 -0.108 0.000 1.086 7 R CA -0.986 55.080 56.100 -0.058 0.000 0.978 7 R CB 0.976 31.253 30.300 -0.038 0.000 1.215 7 R HN 0.425 nan 8.270 nan 0.000 0.480 8 D N -0.454 119.881 120.400 -0.109 0.000 2.383 8 D HA 0.439 5.079 4.640 0.000 0.000 0.252 8 D C -0.345 175.717 176.300 -0.397 0.000 1.166 8 D CA 1.126 55.021 54.000 -0.176 0.000 0.879 8 D CB 1.083 41.846 40.800 -0.063 0.000 1.164 8 D HN 0.598 nan 8.370 nan 0.000 0.462 12 S N 1.273 116.948 115.700 -0.041 0.000 2.651 12 S HA 0.656 5.127 4.470 0.000 0.000 0.291 12 S C 0.459 175.043 174.600 -0.027 0.000 1.141 12 S CA -0.022 58.141 58.200 -0.062 0.000 1.027 12 S CB 1.660 64.801 63.200 -0.099 0.000 1.043 12 S HN 1.353 nan 8.310 nan 0.000 0.530 13 G N 0.446 109.227 108.800 -0.032 0.000 2.273 13 G HA2 -0.191 3.769 3.960 0.000 0.000 0.280 13 G HA3 -0.191 3.769 3.960 0.000 0.000 0.280 13 G C 0.020 174.923 174.900 0.005 0.000 1.047 13 G CA 0.279 45.366 45.100 -0.022 0.000 0.869 13 G HN 1.356 nan 8.290 nan 0.000 0.502 14 V N -2.506 117.420 119.914 0.020 0.000 2.532 14 V HA 0.839 4.960 4.120 0.000 0.000 0.295 14 V C 0.593 176.699 176.094 0.020 0.000 1.041 14 V CA -1.239 61.091 62.300 0.049 0.000 0.926 14 V CB 2.163 34.045 31.823 0.099 0.000 0.992 14 V HN 0.489 nan 8.190 nan 0.000 0.457 15 V N 6.052 125.986 119.914 0.033 0.000 2.432 15 V HA 0.370 4.490 4.120 0.000 0.000 0.275 15 V C 0.416 176.559 176.094 0.082 0.000 1.043 15 V CA -0.330 61.993 62.300 0.038 0.000 0.925 15 V CB 1.235 33.074 31.823 0.027 0.000 0.985 15 V HN 0.802 nan 8.190 nan 0.000 0.466 16 I N 5.290 125.940 120.570 0.133 0.000 2.421 16 I HA 0.130 4.300 4.170 0.000 0.000 0.291 16 I C 1.363 177.670 176.117 0.317 0.000 1.089 16 I CA 0.291 61.727 61.300 0.226 0.000 1.354 16 I CB 1.068 39.260 38.000 0.319 0.000 1.413 16 I HN 0.859 nan 8.210 nan 0.000 0.513 17 T N 1.418 116.130 114.554 0.263 0.000 2.971 17 T HA 0.242 4.592 4.350 0.000 0.000 0.252 17 T C 0.526 175.426 174.700 0.333 0.000 1.022 17 T CA -0.148 62.125 62.100 0.289 0.000 0.980 17 T CB 0.315 69.271 68.868 0.146 0.000 1.044 17 T HN 0.561 nan 8.240 nan 0.000 0.501 18 Q N -0.118 119.807 119.800 0.208 0.000 2.423 18 Q HA 0.701 5.041 4.340 0.000 0.000 0.278 18 Q C -2.116 173.911 176.000 0.046 0.000 1.097 18 Q CA -0.937 54.930 55.803 0.106 0.000 0.809 18 Q CB 2.852 31.630 28.738 0.067 0.000 1.391 18 Q HN 0.331 nan 8.270 nan 0.000 0.428 19 F N 1.074 120.922 119.950 -0.169 0.000 2.588 19 F HA 0.376 4.904 4.527 0.000 0.000 0.318 19 F C -1.218 174.589 175.800 0.011 0.000 1.155 19 F CA -0.483 57.428 58.000 -0.148 0.000 0.967 19 F CB 1.728 40.447 39.000 -0.469 0.000 1.236 19 F HN 0.720 nan 8.300 nan 0.000 0.455 20 H N 2.386 121.498 119.070 0.070 0.000 2.717 20 H HA 0.616 5.172 4.556 0.001 0.000 0.366 20 H C -1.532 173.886 175.328 0.149 0.000 1.132 20 H CA -0.285 55.835 56.048 0.120 0.000 1.180 20 H CB 2.280 32.067 29.762 0.043 0.000 1.678 20 H HN 0.572 nan 8.280 nan 0.000 0.537 21 T N 2.889 117.119 114.554 -0.539 0.000 2.900 21 T HA 0.726 5.076 4.350 0.000 0.000 0.295 21 T C -0.457 173.699 174.700 -0.907 0.000 1.044 21 T CA 0.159 61.908 62.100 -0.585 0.000 0.995 21 T CB 1.071 69.907 68.868 -0.052 0.000 1.072 21 T HN 1.000 nan 8.240 nan 0.000 0.473 22 G N 1.697 109.849 108.800 -1.080 0.000 2.650 22 G HA2 0.603 4.564 3.960 0.000 0.000 0.310 22 G HA3 0.603 4.564 3.960 0.000 0.000 0.310 22 G C -1.854 172.682 174.900 -0.607 0.000 1.270 22 G CA -0.504 44.154 45.100 -0.737 0.000 0.810 22 G HN 0.780 nan 8.290 nan 0.000 0.493 23 Q N -0.866 118.875 119.800 -0.099 0.000 2.389 23 Q HA 0.739 5.079 4.340 0.000 0.000 0.277 23 Q C -1.991 174.200 176.000 0.320 0.000 1.082 23 Q CA -0.839 55.023 55.803 0.099 0.000 0.810 23 Q CB 2.783 31.532 28.738 0.018 0.000 1.374 23 Q HN 0.646 nan 8.270 nan 0.000 0.422 24 I N 2.955 123.670 120.570 0.242 0.000 2.610 24 I HA 0.226 4.396 4.170 0.000 0.000 0.289 24 I C -1.324 174.782 176.117 -0.018 0.000 1.163 24 I CA -0.082 61.285 61.300 0.111 0.000 1.044 24 I CB 1.684 39.709 38.000 0.042 0.000 1.251 24 I HN 0.875 nan 8.210 nan 0.000 0.424 25 D N 5.225 125.598 120.400 -0.044 0.000 2.723 25 D HA -0.247 4.394 4.640 0.000 0.000 0.236 25 D C 0.472 176.738 176.300 -0.057 0.000 1.138 25 D CA 1.643 55.597 54.000 -0.076 0.000 0.676 25 D CB -0.692 40.034 40.800 -0.122 0.000 1.069 25 D HN 0.946 nan 8.370 nan 0.000 0.430 26 N N -1.324 117.354 118.700 -0.036 0.000 2.909 26 N HA -0.211 4.529 4.740 0.000 0.000 0.242 26 N C -1.191 174.285 175.510 -0.057 0.000 0.975 26 N CA 1.535 54.562 53.050 -0.040 0.000 0.921 26 N CB -0.080 38.382 38.487 -0.041 0.000 1.112 26 N HN 0.283 nan 8.380 nan 0.000 0.581 27 K N 0.354 120.718 120.400 -0.060 0.000 2.413 27 K HA 0.508 4.828 4.320 0.000 0.000 0.257 27 K C -2.594 173.957 176.600 -0.082 0.000 0.946 27 K CA -1.846 54.379 56.287 -0.104 0.000 0.823 27 K CB 1.548 33.976 32.500 -0.119 0.000 1.109 27 K HN 0.005 nan 8.250 nan 0.000 0.427 28 P HA 0.118 nan 4.420 nan 0.000 0.269 28 P C -0.979 176.246 177.300 -0.124 0.000 1.215 28 P CA 0.031 63.028 63.100 -0.172 0.000 0.780 28 P CB 0.210 31.775 31.700 -0.225 0.000 0.898 29 Y N 0.453 120.779 120.300 0.044 0.000 2.655 29 Y HA 0.804 5.354 4.550 0.000 0.000 0.336 29 Y C -1.451 174.646 175.900 0.328 0.000 1.154 29 Y CA -1.759 56.452 58.100 0.185 0.000 1.055 29 Y CB 1.040 39.464 38.460 -0.061 0.000 1.295 29 Y HN 0.395 nan 8.280 nan 0.000 0.465 30 F N -0.758 119.397 119.950 0.342 0.000 2.613 30 F HA 0.878 5.406 4.527 0.001 0.000 0.310 30 F C -1.738 174.144 175.800 0.136 0.000 1.085 30 F CA -1.608 56.443 58.000 0.084 0.000 0.945 30 F CB 1.405 40.447 39.000 0.070 0.000 1.298 30 F HN 0.756 nan 8.300 nan 0.000 0.455 31 c N 3.146 121.774 118.600 0.045 0.000 2.712 31 c HA 0.860 5.430 4.570 0.000 0.000 0.308 31 c C -0.153 173.858 174.090 -0.132 0.000 1.201 31 c CA -0.984 55.317 56.329 -0.047 0.000 1.554 31 c CB 1.139 43.693 42.510 0.074 0.000 2.117 31 c HN 0.919 nan 8.230 nan 0.000 0.480 32 I N -0.613 119.893 120.570 -0.107 0.000 2.785 32 I HA 0.738 4.909 4.170 0.000 0.000 0.302 32 I C -0.724 175.365 176.117 -0.046 0.000 1.069 32 I CA -0.403 60.838 61.300 -0.098 0.000 1.045 32 I CB 1.930 39.918 38.000 -0.019 0.000 1.236 32 I HN 0.583 nan 8.210 nan 0.000 0.429 33 E N 2.338 122.529 120.200 -0.014 0.000 2.248 33 E HA 0.677 5.027 4.350 0.000 0.000 0.267 33 E C -1.277 175.331 176.600 0.013 0.000 0.877 33 E CA -0.728 55.655 56.400 -0.030 0.000 0.759 33 E CB 2.534 32.213 29.700 -0.034 0.000 1.182 33 E HN 1.009 nan 8.360 nan 0.000 0.418 34 G N 2.896 111.681 108.800 -0.025 0.000 2.563 34 G HA2 0.465 4.425 3.960 0.000 0.000 0.302 34 G HA3 0.465 4.425 3.960 0.000 0.000 0.302 34 G C -1.054 173.845 174.900 -0.001 0.000 1.301 34 G CA -0.553 44.556 45.100 0.014 0.000 0.965 34 G HN 0.252 nan 8.290 nan 0.000 0.480 35 K N 1.126 121.549 120.400 0.037 0.000 2.221 35 K HA 0.354 4.674 4.320 0.000 0.000 0.258 35 K C -0.014 176.632 176.600 0.077 0.000 0.944 35 K CA -0.525 55.792 56.287 0.051 0.000 0.823 35 K CB 2.816 35.340 32.500 0.039 0.000 1.113 35 K HN 0.619 nan 8.250 nan 0.000 0.431 36 Q N 0.120 119.988 119.800 0.113 0.000 2.414 36 Q HA 0.119 4.460 4.340 0.000 0.000 0.206 36 Q C 1.208 177.234 176.000 0.044 0.000 1.058 36 Q CA -0.042 55.815 55.803 0.089 0.000 1.025 36 Q CB 0.707 29.505 28.738 0.101 0.000 1.196 36 Q HN 0.570 nan 8.270 nan 0.000 0.586 37 S N 0.322 116.034 115.700 0.021 0.000 2.351 37 S HA -0.214 4.256 4.470 0.000 0.000 0.220 37 S C 1.608 176.213 174.600 0.009 0.000 1.035 37 S CA 1.391 59.596 58.200 0.008 0.000 1.031 37 S CB -0.424 62.773 63.200 -0.005 0.000 0.928 37 S HN 0.715 nan 8.310 nan 0.000 0.433 38 A N 0.216 123.039 122.820 0.006 0.000 2.248 38 A HA 0.390 4.710 4.320 0.000 0.000 0.210 38 A C 1.797 179.392 177.584 0.018 0.000 1.174 38 A CA 1.259 53.299 52.037 0.005 0.000 0.750 38 A CB -1.056 17.939 19.000 -0.008 0.000 0.780 38 A HN 0.972 nan 8.150 nan 0.000 0.478 39 G N -1.354 107.464 108.800 0.030 0.000 2.241 39 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 39 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 39 G C 0.632 175.562 174.900 0.050 0.000 0.998 39 G CA 0.540 45.660 45.100 0.033 0.000 0.621 39 G HN 1.010 nan 8.290 nan 0.000 0.519 40 S N 0.169 115.914 115.700 0.075 0.000 2.558 40 S HA 0.450 4.921 4.470 0.000 0.000 0.287 40 S C 0.595 175.291 174.600 0.159 0.000 1.321 40 S CA 1.117 59.396 58.200 0.131 0.000 1.048 40 S CB 0.898 64.206 63.200 0.179 0.000 0.844 40 S HN 1.188 nan 8.310 nan 0.000 0.512 41 S N 2.548 118.297 115.700 0.083 0.000 2.503 41 S HA 0.732 5.202 4.470 0.000 0.000 0.301 41 S C -0.987 173.401 174.600 -0.354 0.000 1.087 41 S CA -0.804 57.352 58.200 -0.074 0.000 1.042 41 S CB 0.884 64.041 63.200 -0.071 0.000 1.043 41 S HN 0.623 nan 8.310 nan 0.000 0.489 42 I N 3.243 123.519 120.570 -0.489 0.000 2.533 42 I HA 0.607 4.777 4.170 0.000 0.000 0.290 42 I C -0.780 175.099 176.117 -0.397 0.000 1.056 42 I CA 0.213 61.078 61.300 -0.725 0.000 1.057 42 I CB 2.169 39.376 38.000 -1.322 0.000 1.240 42 I HN 0.592 nan 8.210 nan 0.000 0.423 43 S N 5.200 120.689 115.700 -0.352 0.000 2.568 43 S HA 1.006 5.476 4.470 0.000 0.000 0.302 43 S C -1.008 173.482 174.600 -0.183 0.000 1.082 43 S CA -0.513 57.562 58.200 -0.209 0.000 1.009 43 S CB 1.815 64.925 63.200 -0.150 0.000 1.069 43 S HN 0.939 nan 8.310 nan 0.000 0.500 44 A N 0.900 123.670 122.820 -0.083 0.000 2.555 44 A HA 0.636 4.957 4.320 0.000 0.000 0.297 44 A C -1.196 176.391 177.584 0.005 0.000 1.060 44 A CA -0.618 51.419 52.037 0.001 0.000 0.710 44 A CB 0.493 19.499 19.000 0.010 0.000 1.282 44 A HN 0.820 nan 8.150 nan 0.000 0.399 45 c N 0.974 119.647 118.600 0.122 0.000 2.456 45 c HA 0.925 5.496 4.570 0.000 0.000 0.325 45 c C 0.948 175.061 174.090 0.038 0.000 1.217 45 c CA -0.375 55.951 56.329 -0.005 0.000 1.687 45 c CB 1.385 43.911 42.510 0.027 0.000 2.270 45 c HN 1.047 nan 8.230 nan 0.000 0.499 49 N N 0.598 119.277 118.700 -0.035 0.000 2.828 49 N HA -0.175 4.565 4.740 0.000 0.000 0.248 49 N C -1.446 174.088 175.510 0.039 0.000 1.044 49 N CA 1.379 54.430 53.050 0.002 0.000 0.851 49 N CB -0.564 37.898 38.487 -0.042 0.000 1.136 49 N HN 0.493 nan 8.380 nan 0.000 0.572 50 S N 0.160 115.922 115.700 0.103 0.000 2.521 50 S HA 0.738 5.208 4.470 0.000 0.000 0.295 50 S C -0.062 174.725 174.600 0.312 0.000 1.098 50 S CA -0.095 58.210 58.200 0.175 0.000 0.999 50 S CB 2.357 65.656 63.200 0.166 0.000 1.034 50 S HN 0.807 nan 8.310 nan 0.000 0.483 51 S N 0.457 116.274 115.700 0.195 0.000 3.976 51 S HA -0.202 4.268 4.470 0.000 0.000 0.652 51 S C 0.932 175.525 174.600 -0.011 0.000 1.522 51 S CA 0.062 58.306 58.200 0.074 0.000 1.667 51 S CB -1.718 61.503 63.200 0.035 0.000 0.332 51 S HN 2.024 nan 8.310 nan 0.000 1.594 52 V N -1.990 117.807 119.914 -0.194 0.000 2.759 52 V HA 0.095 4.216 4.120 0.000 0.000 0.256 52 V C 1.871 177.733 176.094 -0.388 0.000 1.080 52 V CA 2.017 64.090 62.300 -0.379 0.000 1.101 52 V CB -1.329 30.130 31.823 -0.606 0.000 0.698 52 V HN 0.814 nan 8.190 nan 0.000 0.477 53 W N 1.210 122.546 121.300 0.060 0.000 3.256 53 W HA 0.507 5.167 4.660 0.000 0.000 0.269 53 W C 2.346 178.973 176.519 0.180 0.000 1.310 53 W CA 0.081 57.493 57.345 0.112 0.000 1.673 53 W CB -0.525 28.997 29.460 0.104 0.000 1.115 53 W HN 0.266 nan 8.180 nan 0.000 0.686 54 G N 1.179 110.171 108.800 0.320 0.000 2.475 54 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 54 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 54 G C 1.711 176.772 174.900 0.269 0.000 1.125 54 G CA 1.228 46.496 45.100 0.280 0.000 0.755 54 G HN 0.314 nan 8.290 nan 0.000 0.565 55 A N 0.269 123.221 122.820 0.219 0.000 2.067 55 A HA 0.148 4.468 4.320 0.000 0.000 0.219 55 A C 2.497 180.230 177.584 0.248 0.000 1.158 55 A CA 1.893 54.046 52.037 0.193 0.000 0.661 55 A CB -0.202 18.876 19.000 0.130 0.000 0.801 55 A HN 0.276 nan 8.150 nan 0.000 0.452 56 S N -1.450 114.439 115.700 0.314 0.000 2.558 56 S HA 0.093 4.563 4.470 0.000 0.000 0.217 56 S C 1.225 176.040 174.600 0.359 0.000 0.975 56 S CA 0.102 58.491 58.200 0.315 0.000 0.912 56 S CB -0.492 62.913 63.200 0.342 0.000 0.776 56 S HN 0.629 nan 8.310 nan 0.000 0.526 57 F N 3.078 123.191 119.950 0.271 0.000 2.045 57 F HA -0.288 4.240 4.527 0.000 0.000 0.297 57 F C 2.315 178.333 175.800 0.364 0.000 1.114 57 F CA 1.987 60.184 58.000 0.330 0.000 1.207 57 F CB -0.713 38.437 39.000 0.250 0.000 0.964 57 F HN 0.132 nan 8.300 nan 0.000 0.486 58 S N -0.375 115.472 115.700 0.245 0.000 2.356 58 S HA -0.200 4.270 4.470 0.000 0.000 0.223 58 S C 1.918 176.570 174.600 0.087 0.000 1.032 58 S CA 1.788 60.047 58.200 0.099 0.000 1.005 58 S CB -0.787 62.533 63.200 0.199 0.000 0.867 58 S HN 0.544 nan 8.310 nan 0.000 0.449 59 T N 2.945 117.575 114.554 0.127 0.000 2.684 59 T HA -0.008 4.342 4.350 0.000 0.000 0.267 59 T C 1.777 176.539 174.700 0.102 0.000 1.036 59 T CA 1.080 63.242 62.100 0.103 0.000 1.148 59 T CB -0.472 68.470 68.868 0.124 0.000 0.863 59 T HN 0.232 nan 8.240 nan 0.000 0.436 60 L N -0.473 120.857 121.223 0.178 0.000 2.056 60 L HA -0.067 4.274 4.340 0.000 0.000 0.207 60 L C 2.388 179.341 176.870 0.138 0.000 1.078 60 L CA 1.426 56.422 54.840 0.261 0.000 0.749 60 L CB -0.586 41.722 42.059 0.415 0.000 0.901 60 L HN 0.270 nan 8.230 nan 0.000 0.433 61 Y N 1.305 121.475 120.300 -0.217 0.000 2.097 61 Y HA -0.320 4.230 4.550 0.000 0.000 0.282 61 Y C 2.518 178.187 175.900 -0.385 0.000 1.152 61 Y CA 1.930 59.544 58.100 -0.809 0.000 1.136 61 Y CB -0.292 37.683 38.460 -0.809 0.000 0.975 61 Y HN 0.184 nan 8.280 nan 0.000 0.498 62 N N 0.221 118.795 118.700 -0.210 0.000 2.069 62 N HA -0.218 4.522 4.740 0.000 0.000 0.191 62 N C 1.870 177.247 175.510 -0.221 0.000 1.031 62 N CA 1.755 54.684 53.050 -0.201 0.000 0.852 62 N CB -0.566 37.894 38.487 -0.045 0.000 1.018 62 N HN 0.479 nan 8.380 nan 0.000 0.423 63 Q N 0.313 120.015 119.800 -0.164 0.000 2.137 63 Q HA 0.190 4.530 4.340 0.000 0.000 0.198 63 Q C 1.828 177.744 176.000 -0.138 0.000 0.960 63 Q CA 1.416 57.086 55.803 -0.222 0.000 0.847 63 Q CB -0.380 28.290 28.738 -0.114 0.000 0.915 63 Q HN 0.335 nan 8.270 nan 0.000 0.448 64 A N 0.181 123.013 122.820 0.020 0.000 1.877 64 A HA -0.152 4.168 4.320 0.000 0.000 0.216 64 A C 1.999 179.712 177.584 0.214 0.000 1.186 64 A CA 1.505 53.670 52.037 0.214 0.000 0.620 64 A CB -0.891 18.230 19.000 0.202 0.000 0.822 64 A HN 0.460 nan 8.150 nan 0.000 0.443 65 L N -1.733 119.428 121.223 -0.103 0.000 2.046 65 L HA -0.136 4.204 4.340 0.000 0.000 0.208 65 L C 2.283 179.090 176.870 -0.105 0.000 1.077 65 L CA 2.217 56.873 54.840 -0.306 0.000 0.747 65 L CB -0.804 40.770 42.059 -0.808 0.000 0.896 65 L HN 0.531 nan 8.230 nan 0.000 0.432 66 Y N -0.690 119.469 120.300 -0.236 0.000 2.053 66 Y HA -0.354 4.196 4.550 0.000 0.000 0.277 66 Y C 2.188 178.042 175.900 -0.078 0.000 1.159 66 Y CA 2.293 60.259 58.100 -0.224 0.000 1.125 66 Y CB -0.475 37.750 38.460 -0.391 0.000 0.969 66 Y HN 0.203 nan 8.280 nan 0.000 0.492 67 F N -1.326 118.738 119.950 0.190 0.000 2.234 67 F HA -0.174 4.353 4.527 0.000 0.000 0.299 67 F C 2.291 178.123 175.800 0.054 0.000 1.087 67 F CA 1.150 59.224 58.000 0.123 0.000 1.340 67 F CB -1.597 37.523 39.000 0.201 0.000 1.031 67 F HN 0.218 nan 8.300 nan 0.000 0.500 68 Y N 1.008 121.414 120.300 0.177 0.000 2.224 68 Y HA -0.253 4.297 4.550 0.000 0.000 0.289 68 Y C 2.375 178.263 175.900 -0.020 0.000 1.146 68 Y CA 2.156 60.312 58.100 0.093 0.000 1.182 68 Y CB -0.866 37.658 38.460 0.107 0.000 0.983 68 Y HN -0.013 nan 8.280 nan 0.000 0.524 69 T N -0.829 113.608 114.554 -0.195 0.000 2.737 69 T HA -0.171 4.179 4.350 0.000 0.000 0.265 69 T C 1.905 176.421 174.700 -0.307 0.000 1.038 69 T CA 2.265 64.177 62.100 -0.313 0.000 1.144 69 T CB -0.758 67.945 68.868 -0.274 0.000 0.866 69 T HN 0.644 nan 8.240 nan 0.000 0.434 70 T N -0.655 113.730 114.554 -0.282 0.000 2.951 70 T HA 0.210 4.560 4.350 0.000 0.000 0.268 70 T C 1.987 176.616 174.700 -0.118 0.000 1.073 70 T CA 1.217 63.199 62.100 -0.197 0.000 1.134 70 T CB -0.673 68.104 68.868 -0.151 0.000 0.884 70 T HN 0.581 nan 8.240 nan 0.000 0.479 71 G N 1.921 110.662 108.800 -0.099 0.000 2.155 71 G HA2 -0.308 3.652 3.960 0.000 0.000 0.257 71 G HA3 -0.308 3.652 3.960 0.000 0.000 0.257 71 G C -0.013 174.872 174.900 -0.024 0.000 0.983 71 G CA 0.354 45.408 45.100 -0.077 0.000 0.676 71 G HN 1.118 nan 8.290 nan 0.000 0.528 72 Q N 0.569 120.373 119.800 0.007 0.000 2.394 72 Q HA 0.521 4.861 4.340 0.000 0.000 0.248 72 Q C -2.389 173.580 176.000 -0.052 0.000 0.992 72 Q CA -1.510 54.289 55.803 -0.006 0.000 0.888 72 Q CB 0.946 29.704 28.738 0.033 0.000 1.257 72 Q HN 0.293 nan 8.270 nan 0.000 0.462 73 P HA 0.057 nan 4.420 nan 0.000 0.276 73 P C -0.600 176.610 177.300 -0.151 0.000 1.235 73 P CA -0.161 62.895 63.100 -0.074 0.000 0.772 73 P CB 1.161 32.837 31.700 -0.040 0.000 0.871 74 V N 1.144 120.948 119.914 -0.183 0.000 3.158 74 V HA 0.674 4.794 4.120 0.000 0.000 0.311 74 V C -0.276 175.737 176.094 -0.135 0.000 1.181 74 V CA -1.481 60.653 62.300 -0.278 0.000 1.054 74 V CB 2.148 33.636 31.823 -0.557 0.000 1.085 74 V HN 0.475 nan 8.190 nan 0.000 0.446 75 R N 1.263 121.689 120.500 -0.124 0.000 2.346 75 R HA 0.623 4.963 4.340 0.000 0.000 0.311 75 R C -1.285 174.953 176.300 -0.102 0.000 0.983 75 R CA -0.731 55.287 56.100 -0.138 0.000 0.880 75 R CB 1.248 31.401 30.300 -0.245 0.000 1.100 75 R HN 0.747 nan 8.270 nan 0.000 0.453 76 I N 5.732 126.271 120.570 -0.052 0.000 2.312 76 I HA 0.191 4.362 4.170 0.000 0.000 0.290 76 I C -0.634 175.484 176.117 0.001 0.000 1.008 76 I CA -0.695 60.634 61.300 0.049 0.000 1.226 76 I CB 0.724 38.777 38.000 0.089 0.000 1.371 76 I HN 0.627 nan 8.210 nan 0.000 0.468 77 Y N 7.510 127.847 120.300 0.062 0.000 2.313 77 Y HA 0.418 4.968 4.550 0.000 0.000 0.332 77 Y C 0.147 176.006 175.900 -0.068 0.000 1.071 77 Y CA -0.344 57.717 58.100 -0.065 0.000 1.169 77 Y CB 0.961 39.318 38.460 -0.171 0.000 1.192 77 Y HN 0.510 nan 8.280 nan 0.000 0.487 78 Y N -0.729 119.551 120.300 -0.034 0.000 2.609 78 Y HA 0.707 5.257 4.550 0.000 0.000 0.342 78 Y C -1.276 174.516 175.900 -0.180 0.000 1.058 78 Y CA -1.807 56.213 58.100 -0.133 0.000 1.055 78 Y CB 1.682 40.087 38.460 -0.091 0.000 1.292 78 Y HN 0.519 nan 8.280 nan 0.000 0.476 79 E N 3.113 123.241 120.200 -0.120 0.000 2.235 79 E HA 0.483 4.833 4.350 0.000 0.000 0.252 79 E C -2.960 173.656 176.600 0.026 0.000 0.886 79 E CA -2.646 53.682 56.400 -0.121 0.000 0.767 79 E CB 1.707 31.306 29.700 -0.169 0.000 1.205 79 E HN 0.424 nan 8.360 nan 0.000 0.421 80 P HA 0.163 nan 4.420 nan 0.000 0.269 80 P C 0.544 177.842 177.300 -0.003 0.000 1.209 80 P CA 0.741 63.899 63.100 0.097 0.000 0.776 80 P CB 0.947 32.733 31.700 0.142 0.000 0.876 81 G N 0.562 109.344 108.800 -0.031 0.000 2.175 81 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 81 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 81 G C 0.813 175.641 174.900 -0.121 0.000 0.982 81 G CA 0.171 45.245 45.100 -0.045 0.000 0.641 81 G HN 0.387 nan 8.290 nan 0.000 0.527 82 V N -0.588 119.157 119.914 -0.282 0.000 2.379 82 V HA 0.110 4.231 4.120 0.000 0.000 0.245 82 V C 1.493 177.257 176.094 -0.549 0.000 1.044 82 V CA 1.703 63.686 62.300 -0.528 0.000 1.036 82 V CB -0.378 30.924 31.823 -0.868 0.000 0.664 82 V HN 0.433 nan 8.190 nan 0.000 0.453 83 W N 0.402 121.708 121.300 0.010 0.000 2.316 83 W HA 0.438 5.098 4.660 0.000 0.000 0.311 83 W C 1.213 177.733 176.519 0.001 0.000 1.217 83 W CA 0.056 57.364 57.345 -0.063 0.000 1.199 83 W CB 0.536 29.918 29.460 -0.129 0.000 1.202 83 W HN 0.045 nan 8.180 nan 0.000 0.528 84 T N -1.802 112.873 114.554 0.202 0.000 2.955 84 T HA -0.011 4.339 4.350 0.000 0.000 0.251 84 T C 0.190 175.005 174.700 0.192 0.000 1.002 84 T CA -0.139 62.049 62.100 0.148 0.000 0.970 84 T CB -0.495 68.429 68.868 0.093 0.000 1.091 84 T HN 0.205 nan 8.240 nan 0.000 0.495 85 Y N 4.877 125.214 120.300 0.062 0.000 2.770 85 Y HA 0.247 4.798 4.550 0.000 0.000 0.342 85 Y C -1.862 174.105 175.900 0.111 0.000 1.221 85 Y CA -2.837 55.300 58.100 0.062 0.000 1.560 85 Y CB 0.667 39.142 38.460 0.025 0.000 1.213 85 Y HN 0.048 nan 8.280 nan 0.000 0.525 86 P HA -0.121 nan 4.420 nan 0.000 0.216 86 P C -1.402 175.761 177.300 -0.228 0.000 1.150 86 P CA 1.674 64.696 63.100 -0.130 0.000 0.837 86 P CB -0.416 31.226 31.700 -0.096 0.000 0.786 87 P HA -0.137 nan 4.420 nan 0.000 0.217 87 P C 1.493 178.678 177.300 -0.192 0.000 1.151 87 P CA 0.906 63.795 63.100 -0.351 0.000 0.828 87 P CB -0.451 30.963 31.700 -0.476 0.000 0.788 88 F N 0.446 120.219 119.950 -0.295 0.000 2.069 88 F HA -0.229 4.298 4.527 0.000 0.000 0.298 88 F C 2.014 177.760 175.800 -0.091 0.000 1.113 88 F CA 1.433 59.364 58.000 -0.114 0.000 1.214 88 F CB -0.736 38.259 39.000 -0.010 0.000 0.978 88 F HN -0.326 nan 8.300 nan 0.000 0.474 89 V N 0.804 120.856 119.914 0.229 0.000 2.392 89 V HA -0.353 3.768 4.120 0.000 0.000 0.249 89 V C 2.451 178.541 176.094 -0.008 0.000 1.059 89 V CA 2.360 64.748 62.300 0.147 0.000 1.051 89 V CB -0.824 31.085 31.823 0.143 0.000 0.658 89 V HN 0.343 nan 8.190 nan 0.000 0.455 90 K N 0.113 120.480 120.400 -0.056 0.000 2.031 90 K HA -0.100 4.220 4.320 0.000 0.000 0.205 90 K C 2.254 178.785 176.600 -0.114 0.000 1.049 90 K CA 1.385 57.625 56.287 -0.078 0.000 0.939 90 K CB -0.274 32.177 32.500 -0.083 0.000 0.717 90 K HN 0.414 nan 8.250 nan 0.000 0.438 91 A N 0.912 123.636 122.820 -0.160 0.000 1.933 91 A HA -0.063 4.257 4.320 0.000 0.000 0.218 91 A C 1.761 179.190 177.584 -0.257 0.000 1.175 91 A CA 1.268 53.181 52.037 -0.208 0.000 0.628 91 A CB -0.125 18.731 19.000 -0.241 0.000 0.814 91 A HN 0.285 nan 8.150 nan 0.000 0.444 92 L N -4.061 116.973 121.223 -0.314 0.000 3.635 92 L HA 0.398 4.738 4.340 0.000 0.000 0.185 92 L C 0.666 177.442 176.870 -0.156 0.000 1.293 92 L CA 0.527 55.175 54.840 -0.320 0.000 1.200 92 L CB 0.491 42.174 42.059 -0.627 0.000 1.655 92 L HN 0.243 nan 8.230 nan 0.000 0.762 93 T N -2.038 112.480 114.554 -0.059 0.000 2.775 93 T HA 0.164 4.514 4.350 0.000 0.000 0.320 93 T C 0.077 174.939 174.700 0.269 0.000 1.597 93 T CA 0.125 62.263 62.100 0.063 0.000 1.022 93 T CB 1.363 70.246 68.868 0.024 0.000 1.485 93 T HN 0.335 nan 8.240 nan 0.000 0.494 94 S N 1.746 117.567 115.700 0.203 0.000 2.501 94 S HA 0.146 4.616 4.470 0.000 0.000 0.220 94 S C 0.568 175.252 174.600 0.141 0.000 0.997 94 S CA -0.078 58.260 58.200 0.230 0.000 0.919 94 S CB -0.335 62.925 63.200 0.100 0.000 0.778 94 S HN 0.643 nan 8.310 nan 0.000 0.523 95 N N 3.423 122.206 118.700 0.138 0.000 2.440 95 N HA 0.366 5.107 4.740 0.000 0.000 0.265 95 N C -0.219 175.396 175.510 0.174 0.000 1.239 95 N CA 0.487 53.591 53.050 0.090 0.000 0.909 95 N CB 0.827 39.312 38.487 -0.003 0.000 1.066 95 N HN 0.542 nan 8.380 nan 0.000 0.474 96 A N 2.293 125.087 122.820 -0.043 0.000 2.354 96 A HA 0.305 4.626 4.320 0.000 0.000 0.269 96 A C 0.116 177.703 177.584 0.004 0.000 1.109 96 A CA -0.561 51.507 52.037 0.051 0.000 0.800 96 A CB 0.263 19.115 19.000 -0.248 0.000 1.045 96 A HN 0.628 nan 8.150 nan 0.000 0.489 97 L N 3.663 124.926 121.223 0.068 0.000 2.319 97 L HA 0.457 4.797 4.340 0.000 0.000 0.280 97 L C 0.779 177.586 176.870 -0.106 0.000 1.099 97 L CA 0.684 55.533 54.840 0.015 0.000 0.828 97 L CB 1.486 43.574 42.059 0.047 0.000 1.150 97 L HN 0.799 nan 8.230 nan 0.000 0.442 98 V N 1.911 121.700 119.914 -0.209 0.000 3.398 98 V HA 0.841 4.961 4.120 0.000 0.000 0.298 98 V C 0.344 176.312 176.094 -0.210 0.000 1.496 98 V CA 0.546 62.562 62.300 -0.473 0.000 1.044 98 V CB -0.055 30.951 31.823 -1.361 0.000 0.880 98 V HN 0.975 nan 8.190 nan 0.000 0.443 99 G N -0.018 108.784 108.800 0.003 0.000 2.356 99 G HA2 0.595 4.555 3.960 0.000 0.000 0.294 99 G HA3 0.595 4.555 3.960 0.000 0.000 0.294 99 G C -2.153 172.959 174.900 0.353 0.000 1.423 99 G CA -0.598 44.545 45.100 0.072 0.000 0.806 99 G HN 0.328 nan 8.290 nan 0.000 0.527 100 L N -0.235 121.224 121.223 0.392 0.000 2.506 100 L HA 0.775 5.116 4.340 0.000 0.000 0.257 100 L C -0.372 176.761 176.870 0.438 0.000 0.964 100 L CA -0.789 54.314 54.840 0.439 0.000 0.836 100 L CB 2.612 44.966 42.059 0.492 0.000 1.384 100 L HN 0.632 nan 8.230 nan 0.000 0.410 101 S N -0.516 115.370 115.700 0.310 0.000 2.564 101 S HA 0.584 5.055 4.470 0.000 0.000 0.274 101 S C -0.557 174.068 174.600 0.042 0.000 1.124 101 S CA -0.710 57.653 58.200 0.271 0.000 0.869 101 S CB 2.229 65.594 63.200 0.276 0.000 1.105 101 S HN 0.713 nan 8.310 nan 0.000 0.472 102 T N -0.729 113.901 114.554 0.127 0.000 2.860 102 T HA 0.544 4.894 4.350 0.000 0.000 0.299 102 T C -0.012 174.714 174.700 0.044 0.000 1.045 102 T CA -0.384 61.718 62.100 0.002 0.000 1.071 102 T CB -0.003 68.946 68.868 0.135 0.000 0.985 102 T HN 0.568 nan 8.240 nan 0.000 0.537 103 c N 2.129 120.723 118.600 -0.009 0.000 2.507 103 c HA 0.631 5.201 4.570 0.000 0.000 0.319 103 c C 2.036 176.136 174.090 0.017 0.000 1.208 103 c CA -0.130 56.205 56.329 0.009 0.000 1.619 103 c CB 1.526 44.019 42.510 -0.029 0.000 2.230 103 c HN 1.155 nan 8.230 nan 0.000 0.492 104 T N -1.326 113.245 114.554 0.029 0.000 3.010 104 T HA 0.123 4.473 4.350 0.000 0.000 0.252 104 T C 0.750 175.455 174.700 0.009 0.000 1.047 104 T CA 1.237 63.349 62.100 0.021 0.000 1.140 104 T CB -0.146 68.740 68.868 0.030 0.000 0.885 104 T HN 0.823 nan 8.240 nan 0.000 0.464 105 T N -0.687 113.870 114.554 0.006 0.000 2.693 105 T HA 0.519 4.869 4.350 0.000 0.000 0.278 105 T C 1.363 176.055 174.700 -0.013 0.000 0.994 105 T CA 0.054 62.152 62.100 -0.004 0.000 1.033 105 T CB 1.331 70.197 68.868 -0.004 0.000 1.342 105 T HN 0.126 nan 8.240 nan 0.000 0.538 106 S N -0.482 115.207 115.700 -0.018 0.000 2.481 106 S HA -0.022 4.448 4.470 0.000 0.000 0.231 106 S C 1.721 176.297 174.600 -0.040 0.000 0.996 106 S CA 1.392 59.576 58.200 -0.027 0.000 0.942 106 S CB -1.129 62.055 63.200 -0.027 0.000 0.768 106 S HN 1.108 nan 8.310 nan 0.000 0.520 107 T N -1.650 112.882 114.554 -0.036 0.000 2.955 107 T HA 0.275 4.625 4.350 0.000 0.000 0.251 107 T C 0.193 174.875 174.700 -0.030 0.000 1.002 107 T CA -0.403 61.669 62.100 -0.046 0.000 0.970 107 T CB -0.199 68.639 68.868 -0.049 0.000 1.091 107 T HN 0.375 nan 8.240 nan 0.000 0.495 108 E N 1.326 121.520 120.200 -0.010 0.000 2.089 108 E HA 0.488 4.838 4.350 0.000 0.000 0.284 108 E C -0.736 175.882 176.600 0.031 0.000 1.023 108 E CA -0.586 55.822 56.400 0.013 0.000 0.819 108 E CB 0.837 30.551 29.700 0.023 0.000 1.076 108 E HN 0.397 nan 8.360 nan 0.000 0.396 109 c N 2.267 120.894 118.600 0.046 0.000 2.913 109 c HA 0.439 5.009 4.570 0.000 0.000 0.322 109 c C -0.231 173.968 174.090 0.182 0.000 1.292 109 c CA -1.012 55.370 56.329 0.088 0.000 1.649 109 c CB 0.771 43.300 42.510 0.031 0.000 2.139 109 c HN 0.723 nan 8.230 nan 0.000 0.475 110 F N 1.879 121.867 119.950 0.063 0.000 2.456 110 F HA 0.596 5.123 4.527 0.001 0.000 0.358 110 F C 0.680 176.567 175.800 0.145 0.000 1.095 110 F CA 1.504 59.560 58.000 0.095 0.000 1.216 110 F CB -0.021 39.037 39.000 0.097 0.000 1.125 110 F HN 1.064 nan 8.300 nan 0.000 0.549 111 G N 5.718 114.269 108.800 -0.416 0.000 2.343 111 G HA2 0.103 4.063 3.960 0.000 0.000 0.465 111 G HA3 0.103 4.063 3.960 0.000 0.000 0.465 111 G C -3.114 171.746 174.900 -0.067 0.000 1.282 111 G CA -0.838 44.078 45.100 -0.307 0.000 0.996 111 G HN 0.639 nan 8.290 nan 0.000 0.521 112 P HA 0.417 nan 4.420 nan 0.000 0.274 112 P C -1.050 176.276 177.300 0.042 0.000 1.237 112 P CA -0.224 62.863 63.100 -0.022 0.000 0.793 112 P CB 0.702 32.235 31.700 -0.277 0.000 0.977 113 D N 1.136 121.537 120.400 0.002 0.000 2.308 113 D HA 0.172 4.812 4.640 0.000 0.000 0.251 113 D C 0.379 176.652 176.300 -0.046 0.000 1.127 113 D CA 0.204 54.203 54.000 -0.001 0.000 0.876 113 D CB 0.652 41.444 40.800 -0.014 0.000 1.176 113 D HN 0.267 nan 8.370 nan 0.000 0.446 114 R N 2.592 123.084 120.500 -0.013 0.000 2.396 114 R HA 0.248 4.588 4.340 0.000 0.000 0.292 114 R C -0.819 175.422 176.300 -0.097 0.000 1.240 114 R CA -0.546 55.508 56.100 -0.077 0.000 1.270 114 R CB 0.045 30.342 30.300 -0.005 0.000 1.108 114 R HN 0.256 nan 8.270 nan 0.000 0.573 115 K N 2.489 122.842 120.400 -0.079 0.000 2.443 115 K HA 0.216 4.536 4.320 0.000 0.000 0.252 115 K C -0.987 175.584 176.600 -0.047 0.000 0.933 115 K CA -1.133 55.115 56.287 -0.065 0.000 0.792 115 K CB 2.401 34.872 32.500 -0.048 0.000 1.185 115 K HN 0.067 nan 8.250 nan 0.000 0.425 116 K N 1.981 122.356 120.400 -0.041 0.000 2.511 116 K HA -0.066 4.255 4.320 0.000 0.000 0.280 116 K C -0.299 176.293 176.600 -0.014 0.000 1.008 116 K CA 0.573 56.847 56.287 -0.023 0.000 1.050 116 K CB 0.035 32.525 32.500 -0.016 0.000 0.889 116 K HN 0.524 nan 8.250 nan 0.000 0.484 117 N N 0.000 118.696 118.700 -0.006 0.000 1.763 117 N HA 0.000 4.740 4.740 0.000 0.000 0.220 117 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 117 N CB 0.000 38.491 38.487 0.006 0.000 1.341 117 N HN 0.000 nan 8.380 nan 0.000 0.667