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_A DATA FIRST_RESID 1 DATA SEQUENCE EWTGDARDGX FSGVVITQFH TGQIDNKPYF cIEGKQSAGS SISAcSXKNS DATA SEQUENCE SVWGASFSTL YNQALYFYTT GQPVRIYYEP GVWTYPPFVK ALTSNALVGL DATA SEQUENCE STcTTSTEcF GPDRKKNS 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 0.000 176.705 176.600 0.175 0.000 1.382 1 E CA 0.000 56.401 56.400 0.001 0.000 0.976 1 E CB 0.000 29.541 29.700 -0.265 0.000 0.812 2 W N 1.716 123.062 121.300 0.075 0.000 3.425 2 W HA 0.483 5.144 4.660 0.002 0.000 0.318 2 W C 0.491 177.115 176.519 0.176 0.000 1.201 2 W CA 0.001 57.403 57.345 0.096 0.000 1.212 2 W CB 1.359 30.836 29.460 0.028 0.000 1.355 2 W HN 0.553 nan 8.180 nan 0.000 0.515 3 T N 2.812 117.338 114.554 -0.046 0.000 2.684 3 T HA -0.185 4.166 4.350 0.002 0.000 0.267 3 T C 1.397 175.552 174.700 -0.907 0.000 1.032 3 T CA 2.556 64.367 62.100 -0.481 0.000 1.155 3 T CB -0.500 68.046 68.868 -0.537 0.000 0.857 3 T HN 0.667 nan 8.240 nan 0.000 0.457 4 G N 1.488 109.100 108.800 -1.980 0.000 3.314 4 G HA2 0.139 4.100 3.960 0.002 0.000 0.238 4 G HA3 0.139 4.100 3.960 0.002 0.000 0.238 4 G C -0.228 174.168 174.900 -0.841 0.000 1.184 4 G CA -0.386 43.710 45.100 -1.673 0.000 0.806 4 G HN 0.315 nan 8.290 nan 0.000 0.536 5 D N 0.930 121.119 120.400 -0.353 0.000 2.443 5 D HA 0.198 4.839 4.640 0.002 0.000 0.234 5 D C 0.786 177.032 176.300 -0.090 0.000 1.172 5 D CA 0.406 54.388 54.000 -0.030 0.000 0.878 5 D CB 1.103 41.938 40.800 0.058 0.000 1.204 5 D HN 0.155 nan 8.370 nan 0.000 0.453 6 A N 3.650 126.454 122.820 -0.027 0.000 2.915 6 A HA 0.259 4.580 4.320 0.002 0.000 0.292 6 A C 0.397 177.946 177.584 -0.059 0.000 1.632 6 A CA 0.047 52.055 52.037 -0.047 0.000 1.337 6 A CB -0.311 18.680 19.000 -0.014 0.000 1.111 6 A HN 0.387 nan 8.150 nan 0.000 0.569 7 R N 0.732 121.170 120.500 -0.103 0.000 2.739 7 R HA 0.270 4.611 4.340 0.002 0.000 0.271 7 R C -1.550 174.627 176.300 -0.205 0.000 1.010 7 R CA -1.094 54.935 56.100 -0.119 0.000 0.897 7 R CB 1.330 31.576 30.300 -0.091 0.000 1.236 7 R HN 0.489 nan 8.270 nan 0.000 0.466 8 D N 0.517 120.785 120.400 -0.221 0.000 2.455 8 D HA 0.333 4.974 4.640 0.002 0.000 0.241 8 D C 0.214 176.153 176.300 -0.602 0.000 1.138 8 D CA 0.974 54.759 54.000 -0.359 0.000 0.877 8 D CB 1.454 42.113 40.800 -0.234 0.000 1.187 8 D HN 0.667 nan 8.370 nan 0.000 0.451 12 S N 0.747 116.515 115.700 0.114 0.000 2.549 12 S HA 0.652 5.123 4.470 0.002 0.000 0.297 12 S C 0.556 175.170 174.600 0.023 0.000 1.115 12 S CA -0.146 58.060 58.200 0.010 0.000 1.059 12 S CB 1.640 64.826 63.200 -0.023 0.000 1.046 12 S HN 1.522 nan 8.310 nan 0.000 0.506 13 G N 0.718 109.513 108.800 -0.009 0.000 2.176 13 G HA2 -0.207 3.754 3.960 0.002 0.000 0.252 13 G HA3 -0.207 3.754 3.960 0.002 0.000 0.252 13 G C -0.127 174.764 174.900 -0.016 0.000 1.024 13 G CA -0.036 45.056 45.100 -0.014 0.000 0.755 13 G HN 0.679 nan 8.290 nan 0.000 0.507 14 V N 0.496 120.404 119.914 -0.010 0.000 2.432 14 V HA 0.472 4.593 4.120 0.002 0.000 0.275 14 V C 0.958 177.051 176.094 -0.001 0.000 1.043 14 V CA -0.767 61.529 62.300 -0.006 0.000 0.925 14 V CB 1.786 33.620 31.823 0.017 0.000 0.985 14 V HN 0.252 nan 8.190 nan 0.000 0.466 15 V N 6.494 126.412 119.914 0.006 0.000 2.461 15 V HA 0.306 4.427 4.120 0.002 0.000 0.275 15 V C 0.292 176.438 176.094 0.086 0.000 1.047 15 V CA -0.296 62.022 62.300 0.031 0.000 0.955 15 V CB 1.235 33.067 31.823 0.015 0.000 0.988 15 V HN 0.635 nan 8.190 nan 0.000 0.471 16 I N 5.376 126.039 120.570 0.155 0.000 2.363 16 I HA 0.127 4.298 4.170 0.002 0.000 0.292 16 I C 1.318 177.644 176.117 0.348 0.000 1.075 16 I CA 0.229 61.686 61.300 0.261 0.000 1.333 16 I CB 1.027 39.255 38.000 0.381 0.000 1.415 16 I HN 0.859 nan 8.210 nan 0.000 0.502 17 T N 1.460 116.185 114.554 0.285 0.000 2.985 17 T HA 0.258 4.608 4.350 0.002 0.000 0.254 17 T C 0.527 175.442 174.700 0.358 0.000 1.021 17 T CA -0.156 62.132 62.100 0.312 0.000 0.957 17 T CB 0.330 69.292 68.868 0.157 0.000 1.047 17 T HN 0.530 nan 8.240 nan 0.000 0.511 18 Q N -0.124 119.827 119.800 0.252 0.000 2.421 18 Q HA 0.695 5.036 4.340 0.002 0.000 0.280 18 Q C -2.143 173.924 176.000 0.112 0.000 1.085 18 Q CA -0.891 54.998 55.803 0.144 0.000 0.807 18 Q CB 2.941 31.736 28.738 0.095 0.000 1.405 18 Q HN 0.329 nan 8.270 nan 0.000 0.419 19 F N 0.935 120.814 119.950 -0.118 0.000 2.604 19 F HA 0.356 4.883 4.527 0.001 0.000 0.316 19 F C -1.309 174.526 175.800 0.059 0.000 1.136 19 F CA -0.439 57.511 58.000 -0.083 0.000 0.989 19 F CB 1.786 40.537 39.000 -0.414 0.000 1.258 19 F HN 0.710 nan 8.300 nan 0.000 0.451 20 H N 2.072 121.210 119.070 0.113 0.000 2.771 20 H HA 0.681 5.237 4.556 0.001 0.000 0.361 20 H C -1.402 174.023 175.328 0.162 0.000 1.108 20 H CA -0.244 55.887 56.048 0.139 0.000 1.201 20 H CB 2.048 31.851 29.762 0.068 0.000 1.681 20 H HN 0.594 nan 8.280 nan 0.000 0.534 21 T N 1.820 116.090 114.554 -0.473 0.000 2.876 21 T HA 0.815 5.166 4.350 0.002 0.000 0.289 21 T C 0.042 174.184 174.700 -0.931 0.000 1.014 21 T CA -0.215 61.562 62.100 -0.538 0.000 0.986 21 T CB 1.935 70.749 68.868 -0.089 0.000 1.021 21 T HN 0.917 nan 8.240 nan 0.000 0.458 22 G N 0.550 108.674 108.800 -1.127 0.000 2.731 22 G HA2 0.607 4.568 3.960 0.002 0.000 0.309 22 G HA3 0.607 4.568 3.960 0.002 0.000 0.309 22 G C -2.008 172.505 174.900 -0.646 0.000 1.273 22 G CA -0.821 43.795 45.100 -0.807 0.000 0.798 22 G HN 0.913 nan 8.290 nan 0.000 0.509 23 Q N -0.806 118.919 119.800 -0.125 0.000 2.389 23 Q HA 0.733 5.074 4.340 0.002 0.000 0.277 23 Q C -1.936 174.243 176.000 0.299 0.000 1.082 23 Q CA -0.830 55.019 55.803 0.075 0.000 0.810 23 Q CB 2.730 31.466 28.738 -0.003 0.000 1.374 23 Q HN 0.645 nan 8.270 nan 0.000 0.422 24 I N 2.808 123.510 120.570 0.220 0.000 2.607 24 I HA 0.266 4.437 4.170 0.002 0.000 0.290 24 I C -1.308 174.778 176.117 -0.052 0.000 1.129 24 I CA -0.281 61.057 61.300 0.064 0.000 1.042 24 I CB 1.743 39.736 38.000 -0.012 0.000 1.242 24 I HN 0.806 nan 8.210 nan 0.000 0.421 25 D N 5.291 125.644 120.400 -0.080 0.000 2.689 25 D HA -0.246 4.395 4.640 0.002 0.000 0.237 25 D C 0.413 176.670 176.300 -0.071 0.000 1.148 25 D CA 1.618 55.562 54.000 -0.093 0.000 0.656 25 D CB -1.096 39.629 40.800 -0.125 0.000 1.050 25 D HN 0.870 nan 8.370 nan 0.000 0.426 26 N N -1.341 117.327 118.700 -0.053 0.000 2.800 26 N HA -0.225 4.516 4.740 0.002 0.000 0.250 26 N C -1.173 174.295 175.510 -0.070 0.000 1.078 26 N CA 1.363 54.382 53.050 -0.052 0.000 0.804 26 N CB -0.003 38.456 38.487 -0.048 0.000 1.135 26 N HN 0.319 nan 8.380 nan 0.000 0.565 27 K N 0.215 120.568 120.400 -0.079 0.000 2.426 27 K HA 0.453 4.774 4.320 0.002 0.000 0.254 27 K C -2.652 173.875 176.600 -0.123 0.000 0.936 27 K CA -1.607 54.604 56.287 -0.126 0.000 0.801 27 K CB 2.110 34.525 32.500 -0.142 0.000 1.139 27 K HN 0.004 nan 8.250 nan 0.000 0.424 28 P HA 0.118 nan 4.420 nan 0.000 0.272 28 P C -1.059 176.108 177.300 -0.221 0.000 1.223 28 P CA -0.010 62.955 63.100 -0.226 0.000 0.784 28 P CB 0.281 31.833 31.700 -0.248 0.000 0.923 29 Y N 0.467 120.725 120.300 -0.070 0.000 2.588 29 Y HA 0.781 5.332 4.550 0.001 0.000 0.343 29 Y C -1.156 174.925 175.900 0.302 0.000 1.065 29 Y CA -1.758 56.380 58.100 0.063 0.000 1.038 29 Y CB 1.235 39.631 38.460 -0.107 0.000 1.297 29 Y HN 0.432 nan 8.280 nan 0.000 0.467 30 F N -0.378 119.785 119.950 0.355 0.000 2.620 30 F HA 0.914 5.442 4.527 0.001 0.000 0.320 30 F C -1.586 174.323 175.800 0.181 0.000 1.069 30 F CA -1.516 56.561 58.000 0.129 0.000 0.953 30 F CB 1.579 40.649 39.000 0.116 0.000 1.322 30 F HN 0.738 nan 8.300 nan 0.000 0.479 31 c N 2.687 121.323 118.600 0.060 0.000 2.797 31 c HA 0.830 5.401 4.570 0.002 0.000 0.306 31 c C -0.270 173.739 174.090 -0.135 0.000 1.207 31 c CA -1.009 55.286 56.329 -0.058 0.000 1.507 31 c CB 1.163 43.740 42.510 0.112 0.000 2.028 31 c HN 0.927 nan 8.230 nan 0.000 0.475 32 I N -0.549 119.960 120.570 -0.101 0.000 2.892 32 I HA 0.792 4.963 4.170 0.002 0.000 0.306 32 I C -0.796 175.329 176.117 0.014 0.000 1.078 32 I CA -0.346 60.916 61.300 -0.064 0.000 1.032 32 I CB 2.029 40.054 38.000 0.042 0.000 1.229 32 I HN 0.566 nan 8.210 nan 0.000 0.435 33 E N 2.301 122.531 120.200 0.049 0.000 2.314 33 E HA 0.732 5.083 4.350 0.002 0.000 0.272 33 E C -1.425 175.214 176.600 0.066 0.000 0.884 33 E CA -0.662 55.759 56.400 0.035 0.000 0.753 33 E CB 2.685 32.394 29.700 0.015 0.000 1.213 33 E HN 1.043 nan 8.360 nan 0.000 0.432 34 G N 2.238 111.054 108.800 0.026 0.000 2.692 34 G HA2 0.564 4.525 3.960 0.002 0.000 0.291 34 G HA3 0.564 4.525 3.960 0.002 0.000 0.291 34 G C -1.437 173.439 174.900 -0.040 0.000 1.423 34 G CA -0.636 44.480 45.100 0.026 0.000 0.843 34 G HN 0.307 nan 8.290 nan 0.000 0.486 35 K N 0.394 120.771 120.400 -0.039 0.000 2.316 35 K HA 0.423 4.744 4.320 0.002 0.000 0.251 35 K C 0.161 176.715 176.600 -0.077 0.000 0.934 35 K CA -0.576 55.660 56.287 -0.084 0.000 0.802 35 K CB 2.575 35.035 32.500 -0.066 0.000 1.171 35 K HN 0.547 nan 8.250 nan 0.000 0.426 36 Q N 0.059 119.788 119.800 -0.117 0.000 2.526 36 Q HA 0.072 4.413 4.340 0.002 0.000 0.207 36 Q C 0.836 176.799 176.000 -0.061 0.000 1.078 36 Q CA 0.055 55.808 55.803 -0.084 0.000 1.041 36 Q CB 0.568 29.241 28.738 -0.107 0.000 1.228 36 Q HN 0.665 nan 8.270 nan 0.000 0.603 37 S N 0.406 116.081 115.700 -0.042 0.000 2.383 37 S HA -0.207 4.264 4.470 0.002 0.000 0.229 37 S C 1.715 176.291 174.600 -0.040 0.000 1.030 37 S CA 1.169 59.349 58.200 -0.033 0.000 1.002 37 S CB -0.319 62.868 63.200 -0.022 0.000 0.829 37 S HN 0.702 nan 8.310 nan 0.000 0.467 38 A N 0.729 123.520 122.820 -0.048 0.000 2.259 38 A HA 0.356 4.677 4.320 0.002 0.000 0.212 38 A C 1.954 179.498 177.584 -0.067 0.000 1.178 38 A CA 1.122 53.128 52.037 -0.051 0.000 0.734 38 A CB -1.248 17.722 19.000 -0.050 0.000 0.774 38 A HN 1.026 nan 8.150 nan 0.000 0.481 39 G N -1.299 107.455 108.800 -0.076 0.000 2.189 39 G HA2 -0.278 3.683 3.960 0.002 0.000 0.267 39 G HA3 -0.278 3.683 3.960 0.002 0.000 0.267 39 G C 0.470 175.299 174.900 -0.118 0.000 0.975 39 G CA 0.529 45.581 45.100 -0.081 0.000 0.644 39 G HN 0.728 nan 8.290 nan 0.000 0.537 40 S N 0.718 116.318 115.700 -0.167 0.000 2.506 40 S HA 0.439 4.910 4.470 0.002 0.000 0.291 40 S C 0.673 175.069 174.600 -0.339 0.000 1.230 40 S CA 0.752 58.786 58.200 -0.276 0.000 1.107 40 S CB 1.071 64.036 63.200 -0.391 0.000 0.942 40 S HN 0.841 nan 8.310 nan 0.000 0.502 41 S N 4.181 119.718 115.700 -0.271 0.000 2.562 41 S HA 0.582 5.053 4.470 0.002 0.000 0.275 41 S C -0.377 174.047 174.600 -0.293 0.000 1.281 41 S CA -0.710 57.353 58.200 -0.228 0.000 1.045 41 S CB 0.295 63.413 63.200 -0.137 0.000 0.962 41 S HN 0.670 nan 8.310 nan 0.000 0.503 42 I N 3.344 123.775 120.570 -0.233 0.000 2.569 42 I HA 0.439 4.610 4.170 0.002 0.000 0.290 42 I C -0.950 175.108 176.117 -0.098 0.000 1.088 42 I CA -0.265 60.923 61.300 -0.187 0.000 1.047 42 I CB 2.133 40.055 38.000 -0.129 0.000 1.237 42 I HN 0.667 nan 8.210 nan 0.000 0.421 43 S N 5.417 121.062 115.700 -0.093 0.000 2.532 43 S HA 0.955 5.426 4.470 0.002 0.000 0.301 43 S C -0.584 174.002 174.600 -0.024 0.000 1.083 43 S CA -0.593 57.583 58.200 -0.041 0.000 1.025 43 S CB 2.033 65.213 63.200 -0.033 0.000 1.056 43 S HN 0.797 nan 8.310 nan 0.000 0.494 44 A N 0.898 123.733 122.820 0.025 0.000 2.594 44 A HA 0.726 5.047 4.320 0.002 0.000 0.295 44 A C -1.186 176.433 177.584 0.058 0.000 1.071 44 A CA -0.617 51.471 52.037 0.085 0.000 0.685 44 A CB 0.772 19.830 19.000 0.096 0.000 1.285 44 A HN 0.838 nan 8.150 nan 0.000 0.405 45 c N 0.403 119.116 118.600 0.190 0.000 2.561 45 c HA 0.936 5.507 4.570 0.002 0.000 0.319 45 c C 0.817 174.976 174.090 0.114 0.000 1.198 45 c CA -0.423 55.941 56.329 0.058 0.000 1.665 45 c CB 1.539 44.132 42.510 0.138 0.000 2.258 45 c HN 1.022 nan 8.230 nan 0.000 0.493 49 N N 0.691 119.382 118.700 -0.014 0.000 2.782 49 N HA -0.249 4.492 4.740 0.002 0.000 0.251 49 N C -0.194 175.340 175.510 0.039 0.000 1.101 49 N CA 0.996 54.055 53.050 0.015 0.000 0.764 49 N CB -0.818 37.653 38.487 -0.026 0.000 1.122 49 N HN 0.693 nan 8.380 nan 0.000 0.561 50 S N -1.301 114.457 115.700 0.098 0.000 2.612 50 S HA 0.243 4.714 4.470 0.002 0.000 0.253 50 S C 1.477 176.149 174.600 0.120 0.000 1.346 50 S CA 0.253 58.549 58.200 0.159 0.000 0.976 50 S CB 1.535 64.953 63.200 0.365 0.000 0.949 50 S HN 0.211 nan 8.310 nan 0.000 0.584 51 S N -0.383 115.384 115.700 0.112 0.000 2.361 51 S HA -0.095 4.376 4.470 0.002 0.000 0.214 51 S C 1.721 176.312 174.600 -0.015 0.000 1.034 51 S CA 1.521 59.742 58.200 0.034 0.000 1.025 51 S CB -0.989 62.220 63.200 0.015 0.000 0.996 51 S HN 0.636 nan 8.310 nan 0.000 0.422 52 V N -0.894 119.000 119.914 -0.033 0.000 2.426 52 V HA 0.122 4.243 4.120 0.002 0.000 0.242 52 V C 1.726 177.626 176.094 -0.323 0.000 1.036 52 V CA 0.821 62.974 62.300 -0.244 0.000 1.044 52 V CB -0.547 31.071 31.823 -0.341 0.000 0.688 52 V HN 0.624 nan 8.190 nan 0.000 0.462 53 W N 0.821 122.166 121.300 0.074 0.000 3.123 53 W HA 0.410 5.071 4.660 0.001 0.000 0.383 53 W C 1.857 178.493 176.519 0.195 0.000 1.102 53 W CA 0.372 57.790 57.345 0.122 0.000 1.865 53 W CB 0.103 29.627 29.460 0.107 0.000 1.111 53 W HN 0.376 nan 8.180 nan 0.000 0.621 54 G N 0.553 109.538 108.800 0.309 0.000 2.471 54 G HA2 -0.110 3.851 3.960 0.002 0.000 0.219 54 G HA3 -0.110 3.851 3.960 0.002 0.000 0.219 54 G C 1.678 176.735 174.900 0.262 0.000 1.125 54 G CA 1.001 46.273 45.100 0.288 0.000 0.775 54 G HN 0.144 nan 8.290 nan 0.000 0.548 55 A N 0.386 123.323 122.820 0.195 0.000 2.070 55 A HA 0.124 4.445 4.320 0.002 0.000 0.220 55 A C 2.438 180.158 177.584 0.227 0.000 1.159 55 A CA 1.894 54.032 52.037 0.168 0.000 0.656 55 A CB -0.174 18.883 19.000 0.096 0.000 0.800 55 A HN 0.266 nan 8.150 nan 0.000 0.453 56 S N -1.810 114.072 115.700 0.303 0.000 2.535 56 S HA 0.119 4.590 4.470 0.002 0.000 0.214 56 S C 1.202 176.014 174.600 0.353 0.000 0.980 56 S CA -0.047 58.341 58.200 0.314 0.000 0.907 56 S CB -0.435 62.988 63.200 0.371 0.000 0.790 56 S HN 0.619 nan 8.310 nan 0.000 0.510 57 F N 2.656 122.773 119.950 0.279 0.000 2.085 57 F HA -0.266 4.262 4.527 0.001 0.000 0.299 57 F C 2.389 178.395 175.800 0.343 0.000 1.096 57 F CA 1.829 60.026 58.000 0.329 0.000 1.227 57 F CB -0.573 38.578 39.000 0.252 0.000 0.983 57 F HN 0.163 nan 8.300 nan 0.000 0.482 58 S N -0.971 114.843 115.700 0.191 0.000 2.371 58 S HA -0.133 4.338 4.470 0.002 0.000 0.224 58 S C 1.928 176.555 174.600 0.045 0.000 1.029 58 S CA 1.564 59.812 58.200 0.079 0.000 0.978 58 S CB -0.459 62.855 63.200 0.190 0.000 0.833 58 S HN 0.555 nan 8.310 nan 0.000 0.466 59 T N 2.788 117.397 114.554 0.093 0.000 2.708 59 T HA 0.027 4.378 4.350 0.002 0.000 0.266 59 T C 1.754 176.491 174.700 0.062 0.000 1.037 59 T CA 1.042 63.184 62.100 0.069 0.000 1.146 59 T CB -0.386 68.542 68.868 0.100 0.000 0.865 59 T HN 0.259 nan 8.240 nan 0.000 0.435 60 L N -0.386 120.921 121.223 0.141 0.000 2.093 60 L HA -0.060 4.281 4.340 0.002 0.000 0.208 60 L C 2.424 179.388 176.870 0.157 0.000 1.085 60 L CA 1.349 56.331 54.840 0.237 0.000 0.755 60 L CB -0.559 41.726 42.059 0.376 0.000 0.904 60 L HN 0.267 nan 8.230 nan 0.000 0.435 61 Y N 1.458 121.616 120.300 -0.236 0.000 2.145 61 Y HA -0.264 4.286 4.550 0.001 0.000 0.286 61 Y C 2.499 178.169 175.900 -0.384 0.000 1.145 61 Y CA 1.700 59.343 58.100 -0.762 0.000 1.148 61 Y CB -0.283 37.613 38.460 -0.939 0.000 0.981 61 Y HN 0.197 nan 8.280 nan 0.000 0.507 62 N N 0.225 118.739 118.700 -0.310 0.000 2.018 62 N HA -0.205 4.536 4.740 0.002 0.000 0.196 62 N C 1.792 177.131 175.510 -0.283 0.000 1.043 62 N CA 1.681 54.553 53.050 -0.297 0.000 0.856 62 N CB -0.666 37.741 38.487 -0.133 0.000 1.042 62 N HN 0.393 nan 8.380 nan 0.000 0.423 63 Q N 0.686 120.357 119.800 -0.216 0.000 2.061 63 Q HA 0.036 4.377 4.340 0.002 0.000 0.204 63 Q C 2.091 177.950 176.000 -0.235 0.000 0.984 63 Q CA 1.545 57.166 55.803 -0.303 0.000 0.846 63 Q CB -0.833 27.827 28.738 -0.130 0.000 0.902 63 Q HN 0.411 nan 8.270 nan 0.000 0.421 64 A N 0.372 123.195 122.820 0.006 0.000 1.877 64 A HA -0.175 4.146 4.320 0.002 0.000 0.216 64 A C 2.130 179.869 177.584 0.259 0.000 1.186 64 A CA 1.533 53.729 52.037 0.264 0.000 0.620 64 A CB -0.746 18.482 19.000 0.379 0.000 0.822 64 A HN 0.358 nan 8.150 nan 0.000 0.443 65 L N -1.768 119.396 121.223 -0.098 0.000 2.056 65 L HA -0.111 4.230 4.340 0.002 0.000 0.207 65 L C 2.268 179.059 176.870 -0.131 0.000 1.078 65 L CA 2.191 56.826 54.840 -0.343 0.000 0.749 65 L CB -0.885 40.682 42.059 -0.820 0.000 0.901 65 L HN 0.531 nan 8.230 nan 0.000 0.433 66 Y N -0.563 119.574 120.300 -0.273 0.000 2.053 66 Y HA -0.356 4.195 4.550 0.002 0.000 0.277 66 Y C 2.208 178.052 175.900 -0.093 0.000 1.159 66 Y CA 2.310 60.259 58.100 -0.252 0.000 1.125 66 Y CB -0.509 37.699 38.460 -0.420 0.000 0.969 66 Y HN 0.209 nan 8.280 nan 0.000 0.492 67 F N -1.202 118.866 119.950 0.198 0.000 2.216 67 F HA -0.191 4.337 4.527 0.001 0.000 0.300 67 F C 2.305 178.147 175.800 0.070 0.000 1.085 67 F CA 1.161 59.238 58.000 0.128 0.000 1.326 67 F CB -1.686 37.443 39.000 0.216 0.000 1.027 67 F HN 0.229 nan 8.300 nan 0.000 0.497 68 Y N 1.140 121.561 120.300 0.202 0.000 2.181 68 Y HA -0.258 4.293 4.550 0.002 0.000 0.288 68 Y C 2.399 178.293 175.900 -0.009 0.000 1.146 68 Y CA 2.176 60.346 58.100 0.116 0.000 1.164 68 Y CB -0.913 37.621 38.460 0.122 0.000 0.982 68 Y HN 0.003 nan 8.280 nan 0.000 0.515 69 T N -0.754 113.679 114.554 -0.201 0.000 2.708 69 T HA -0.193 4.158 4.350 0.002 0.000 0.266 69 T C 1.898 176.418 174.700 -0.300 0.000 1.037 69 T CA 2.433 64.345 62.100 -0.314 0.000 1.146 69 T CB -0.845 67.862 68.868 -0.267 0.000 0.865 69 T HN 0.649 nan 8.240 nan 0.000 0.435 70 T N -0.676 113.718 114.554 -0.267 0.000 2.951 70 T HA 0.222 4.573 4.350 0.002 0.000 0.268 70 T C 1.953 176.583 174.700 -0.118 0.000 1.073 70 T CA 1.139 63.123 62.100 -0.193 0.000 1.134 70 T CB -0.695 68.077 68.868 -0.161 0.000 0.884 70 T HN 0.603 nan 8.240 nan 0.000 0.479 71 G N 2.053 110.794 108.800 -0.099 0.000 2.153 71 G HA2 -0.309 3.652 3.960 0.002 0.000 0.252 71 G HA3 -0.309 3.652 3.960 0.002 0.000 0.252 71 G C -0.042 174.843 174.900 -0.026 0.000 0.994 71 G CA 0.384 45.441 45.100 -0.071 0.000 0.698 71 G HN 1.118 nan 8.290 nan 0.000 0.521 72 Q N 0.424 120.224 119.800 0.000 0.000 2.417 72 Q HA 0.563 4.904 4.340 0.002 0.000 0.241 72 Q C -2.383 173.580 176.000 -0.062 0.000 1.008 72 Q CA -1.588 54.204 55.803 -0.019 0.000 0.901 72 Q CB 1.232 29.975 28.738 0.009 0.000 1.259 72 Q HN 0.305 nan 8.270 nan 0.000 0.489 73 P HA 0.122 nan 4.420 nan 0.000 0.285 73 P C -0.723 176.489 177.300 -0.147 0.000 1.259 73 P CA -0.287 62.767 63.100 -0.077 0.000 0.794 73 P CB 1.400 33.073 31.700 -0.045 0.000 0.940 74 V N 0.831 120.649 119.914 -0.159 0.000 3.160 74 V HA 0.654 4.775 4.120 0.002 0.000 0.310 74 V C -0.374 175.662 176.094 -0.097 0.000 1.181 74 V CA -1.506 60.651 62.300 -0.239 0.000 1.047 74 V CB 2.159 33.676 31.823 -0.509 0.000 1.068 74 V HN 0.474 nan 8.190 nan 0.000 0.441 75 R N 1.563 122.022 120.500 -0.067 0.000 2.265 75 R HA 0.623 4.964 4.340 0.002 0.000 0.319 75 R C -1.171 175.124 176.300 -0.009 0.000 1.006 75 R CA -0.679 55.371 56.100 -0.083 0.000 0.880 75 R CB 1.034 31.215 30.300 -0.198 0.000 1.077 75 R HN 0.739 nan 8.270 nan 0.000 0.454 76 I N 5.715 126.292 120.570 0.012 0.000 2.321 76 I HA 0.206 4.377 4.170 0.002 0.000 0.291 76 I C -0.597 175.558 176.117 0.062 0.000 0.998 76 I CA -0.745 60.635 61.300 0.133 0.000 1.227 76 I CB 0.858 38.974 38.000 0.192 0.000 1.368 76 I HN 0.619 nan 8.210 nan 0.000 0.466 77 Y N 7.198 127.533 120.300 0.057 0.000 2.330 77 Y HA 0.484 5.035 4.550 0.001 0.000 0.336 77 Y C 0.033 175.902 175.900 -0.052 0.000 1.036 77 Y CA -0.525 57.530 58.100 -0.075 0.000 1.125 77 Y CB 1.338 39.700 38.460 -0.164 0.000 1.194 77 Y HN 0.524 nan 8.280 nan 0.000 0.469 78 Y N -0.732 119.510 120.300 -0.098 0.000 2.609 78 Y HA 0.670 5.221 4.550 0.002 0.000 0.342 78 Y C -1.270 174.466 175.900 -0.274 0.000 1.058 78 Y CA -1.585 56.405 58.100 -0.182 0.000 1.055 78 Y CB 1.694 40.101 38.460 -0.088 0.000 1.292 78 Y HN 0.524 nan 8.280 nan 0.000 0.476 79 E N 3.827 123.859 120.200 -0.280 0.000 2.182 79 E HA 0.442 4.793 4.350 0.002 0.000 0.258 79 E C -2.874 173.682 176.600 -0.074 0.000 0.879 79 E CA -2.727 53.497 56.400 -0.292 0.000 0.754 79 E CB 1.823 31.279 29.700 -0.406 0.000 1.162 79 E HN 0.447 nan 8.360 nan 0.000 0.419 80 P HA 0.125 nan 4.420 nan 0.000 0.272 80 P C 0.510 177.792 177.300 -0.029 0.000 1.230 80 P CA 0.580 63.725 63.100 0.076 0.000 0.788 80 P CB 0.638 32.419 31.700 0.136 0.000 0.949 81 G N -0.055 108.727 108.800 -0.030 0.000 2.160 81 G HA2 -0.254 3.707 3.960 0.002 0.000 0.251 81 G HA3 -0.254 3.707 3.960 0.002 0.000 0.251 81 G C 0.691 175.517 174.900 -0.123 0.000 1.008 81 G CA 0.253 45.325 45.100 -0.046 0.000 0.724 81 G HN 0.378 nan 8.290 nan 0.000 0.514 82 V N -1.329 118.410 119.914 -0.292 0.000 2.331 82 V HA 0.155 4.275 4.120 0.002 0.000 0.242 82 V C 1.589 177.413 176.094 -0.449 0.000 1.034 82 V CA 1.542 63.534 62.300 -0.512 0.000 1.027 82 V CB -0.376 30.895 31.823 -0.919 0.000 0.667 82 V HN 0.463 nan 8.190 nan 0.000 0.457 83 W N 0.691 121.988 121.300 -0.005 0.000 2.272 83 W HA 0.437 5.098 4.660 0.002 0.000 0.318 83 W C 1.041 177.551 176.519 -0.016 0.000 1.255 83 W CA 0.107 57.396 57.345 -0.093 0.000 1.200 83 W CB 0.414 29.743 29.460 -0.218 0.000 1.170 83 W HN 0.084 nan 8.180 nan 0.000 0.549 84 T N -2.079 112.601 114.554 0.210 0.000 3.016 84 T HA 0.014 4.365 4.350 0.002 0.000 0.271 84 T C -0.294 174.517 174.700 0.186 0.000 0.968 84 T CA -0.247 61.946 62.100 0.156 0.000 0.891 84 T CB -0.521 68.408 68.868 0.102 0.000 1.149 84 T HN 0.241 nan 8.240 nan 0.000 0.524 85 Y N 4.477 124.814 120.300 0.061 0.000 2.605 85 Y HA 0.327 4.878 4.550 0.001 0.000 0.336 85 Y C -1.897 174.077 175.900 0.124 0.000 1.111 85 Y CA -2.737 55.403 58.100 0.067 0.000 1.422 85 Y CB 1.030 39.511 38.460 0.035 0.000 1.193 85 Y HN -0.041 nan 8.280 nan 0.000 0.526 86 P HA -0.116 nan 4.420 nan 0.000 0.215 86 P C -1.421 175.731 177.300 -0.247 0.000 1.153 86 P CA 1.744 64.731 63.100 -0.187 0.000 0.853 86 P CB -0.484 31.121 31.700 -0.159 0.000 0.788 87 P HA -0.149 nan 4.420 nan 0.000 0.218 87 P C 1.469 178.704 177.300 -0.108 0.000 1.149 87 P CA 0.968 63.889 63.100 -0.298 0.000 0.817 87 P CB -0.475 31.005 31.700 -0.367 0.000 0.785 88 F N 0.192 120.053 119.950 -0.148 0.000 2.102 88 F HA -0.204 4.324 4.527 0.001 0.000 0.298 88 F C 2.011 177.790 175.800 -0.035 0.000 1.105 88 F CA 1.343 59.328 58.000 -0.025 0.000 1.239 88 F CB -0.654 38.384 39.000 0.064 0.000 0.991 88 F HN -0.319 nan 8.300 nan 0.000 0.474 89 V N 0.881 120.968 119.914 0.289 0.000 2.332 89 V HA -0.337 3.783 4.120 0.002 0.000 0.248 89 V C 2.479 178.592 176.094 0.032 0.000 1.055 89 V CA 2.309 64.731 62.300 0.204 0.000 1.038 89 V CB -0.798 31.127 31.823 0.170 0.000 0.651 89 V HN 0.314 nan 8.190 nan 0.000 0.450 90 K N 0.170 120.557 120.400 -0.021 0.000 2.026 90 K HA -0.177 4.144 4.320 0.002 0.000 0.208 90 K C 2.135 178.680 176.600 -0.092 0.000 1.048 90 K CA 1.738 57.992 56.287 -0.055 0.000 0.929 90 K CB -0.278 32.181 32.500 -0.067 0.000 0.713 90 K HN 0.444 nan 8.250 nan 0.000 0.439 91 A N 0.376 123.110 122.820 -0.145 0.000 2.016 91 A HA 0.061 4.382 4.320 0.002 0.000 0.217 91 A C 1.627 179.067 177.584 -0.240 0.000 1.162 91 A CA 0.823 52.747 52.037 -0.188 0.000 0.662 91 A CB 0.023 18.896 19.000 -0.211 0.000 0.812 91 A HN 0.247 nan 8.150 nan 0.000 0.450 92 L N -3.461 117.580 121.223 -0.304 0.000 3.517 92 L HA 0.425 4.766 4.340 0.002 0.000 0.192 92 L C 0.639 177.442 176.870 -0.112 0.000 1.303 92 L CA 0.467 55.126 54.840 -0.301 0.000 1.685 92 L CB 0.453 42.129 42.059 -0.638 0.000 1.877 92 L HN 0.199 nan 8.230 nan 0.000 0.882 93 T N -2.029 112.534 114.554 0.014 0.000 2.775 93 T HA 0.158 4.509 4.350 0.002 0.000 0.320 93 T C 0.072 174.988 174.700 0.359 0.000 1.597 93 T CA 0.116 62.301 62.100 0.143 0.000 1.022 93 T CB 1.318 70.252 68.868 0.109 0.000 1.485 93 T HN 0.362 nan 8.240 nan 0.000 0.494 94 S N 1.785 117.641 115.700 0.259 0.000 2.528 94 S HA 0.144 4.615 4.470 0.002 0.000 0.219 94 S C 0.571 175.239 174.600 0.114 0.000 0.985 94 S CA -0.072 58.277 58.200 0.249 0.000 0.914 94 S CB -0.371 62.896 63.200 0.112 0.000 0.776 94 S HN 0.640 nan 8.310 nan 0.000 0.526 95 N N 3.421 122.214 118.700 0.155 0.000 2.434 95 N HA 0.375 5.115 4.740 0.002 0.000 0.268 95 N C -0.253 175.330 175.510 0.121 0.000 1.256 95 N CA 0.465 53.574 53.050 0.099 0.000 0.914 95 N CB 0.846 39.380 38.487 0.078 0.000 1.088 95 N HN 0.545 nan 8.380 nan 0.000 0.478 96 A N 2.374 125.111 122.820 -0.138 0.000 2.354 96 A HA 0.336 4.657 4.320 0.002 0.000 0.269 96 A C 0.098 177.668 177.584 -0.024 0.000 1.109 96 A CA -0.607 51.399 52.037 -0.051 0.000 0.800 96 A CB 0.288 19.064 19.000 -0.372 0.000 1.045 96 A HN 0.649 nan 8.150 nan 0.000 0.489 97 L N 3.846 125.110 121.223 0.069 0.000 2.313 97 L HA 0.439 4.780 4.340 0.002 0.000 0.282 97 L C 0.793 177.581 176.870 -0.137 0.000 1.092 97 L CA 0.514 55.360 54.840 0.010 0.000 0.831 97 L CB 1.396 43.483 42.059 0.047 0.000 1.159 97 L HN 0.748 nan 8.230 nan 0.000 0.442 98 V N 2.013 121.762 119.914 -0.275 0.000 3.432 98 V HA 0.810 4.931 4.120 0.002 0.000 0.298 98 V C 0.416 176.395 176.094 -0.191 0.000 1.464 98 V CA 0.533 62.505 62.300 -0.547 0.000 1.046 98 V CB -0.135 30.890 31.823 -1.330 0.000 0.887 98 V HN 0.933 nan 8.190 nan 0.000 0.441 99 G N 0.028 108.819 108.800 -0.015 0.000 2.387 99 G HA2 0.592 4.553 3.960 0.002 0.000 0.294 99 G HA3 0.592 4.553 3.960 0.002 0.000 0.294 99 G C -2.025 173.048 174.900 0.289 0.000 1.509 99 G CA -0.673 44.420 45.100 -0.012 0.000 0.806 99 G HN 0.295 nan 8.290 nan 0.000 0.546 100 L N -0.026 121.383 121.223 0.310 0.000 2.424 100 L HA 0.835 5.176 4.340 0.002 0.000 0.258 100 L C -0.185 176.938 176.870 0.421 0.000 0.995 100 L CA -0.859 54.244 54.840 0.439 0.000 0.821 100 L CB 2.665 45.038 42.059 0.523 0.000 1.383 100 L HN 0.611 nan 8.230 nan 0.000 0.410 101 S N -0.752 115.160 115.700 0.353 0.000 2.556 101 S HA 0.561 5.032 4.470 0.002 0.000 0.271 101 S C -0.564 174.074 174.600 0.064 0.000 1.135 101 S CA -0.778 57.595 58.200 0.288 0.000 0.858 101 S CB 2.173 65.554 63.200 0.302 0.000 1.114 101 S HN 0.728 nan 8.310 nan 0.000 0.468 102 T N -0.794 113.828 114.554 0.114 0.000 2.860 102 T HA 0.557 4.908 4.350 0.002 0.000 0.299 102 T C 0.030 174.760 174.700 0.050 0.000 1.045 102 T CA -0.362 61.730 62.100 -0.015 0.000 1.071 102 T CB -0.030 68.909 68.868 0.118 0.000 0.985 102 T HN 0.600 nan 8.240 nan 0.000 0.537 103 c N 1.738 120.338 118.600 -0.000 0.000 2.707 103 c HA 0.673 5.244 4.570 0.002 0.000 0.313 103 c C 1.957 176.062 174.090 0.025 0.000 1.209 103 c CA -0.127 56.215 56.329 0.022 0.000 1.635 103 c CB 1.709 44.211 42.510 -0.013 0.000 2.206 103 c HN 1.146 nan 8.230 nan 0.000 0.485 104 T N -2.025 112.551 114.554 0.037 0.000 3.039 104 T HA 0.150 4.500 4.350 0.002 0.000 0.250 104 T C 0.738 175.448 174.700 0.016 0.000 1.052 104 T CA 1.059 63.175 62.100 0.027 0.000 1.125 104 T CB -0.114 68.775 68.868 0.035 0.000 0.908 104 T HN 0.835 nan 8.240 nan 0.000 0.473 105 T N -0.383 114.181 114.554 0.016 0.000 2.676 105 T HA 0.515 4.866 4.350 0.002 0.000 0.269 105 T C 1.459 176.161 174.700 0.003 0.000 0.952 105 T CA 0.126 62.231 62.100 0.009 0.000 1.040 105 T CB 1.282 70.157 68.868 0.011 0.000 1.352 105 T HN 0.113 nan 8.240 nan 0.000 0.554 106 S N -0.494 115.207 115.700 0.002 0.000 2.461 106 S HA -0.007 4.464 4.470 0.002 0.000 0.228 106 S C 1.760 176.363 174.600 0.004 0.000 1.005 106 S CA 1.299 59.499 58.200 -0.000 0.000 0.942 106 S CB -1.146 62.053 63.200 -0.001 0.000 0.776 106 S HN 1.048 nan 8.310 nan 0.000 0.514 107 T N -2.029 112.529 114.554 0.006 0.000 2.978 107 T HA 0.292 4.643 4.350 0.002 0.000 0.248 107 T C 0.149 174.850 174.700 0.002 0.000 1.018 107 T CA -0.261 61.842 62.100 0.005 0.000 1.026 107 T CB 0.021 68.893 68.868 0.007 0.000 1.032 107 T HN 0.165 nan 8.240 nan 0.000 0.485 108 E N 0.920 121.128 120.200 0.013 0.000 2.151 108 E HA 0.594 4.945 4.350 0.002 0.000 0.275 108 E C -0.928 175.697 176.600 0.042 0.000 0.936 108 E CA -0.501 55.915 56.400 0.026 0.000 0.777 108 E CB 1.544 31.265 29.700 0.036 0.000 1.108 108 E HN 0.362 nan 8.360 nan 0.000 0.401 109 c N 2.009 120.644 118.600 0.058 0.000 3.090 109 c HA 0.424 4.995 4.570 0.002 0.000 0.305 109 c C -0.361 173.834 174.090 0.174 0.000 1.292 109 c CA -1.016 55.369 56.329 0.094 0.000 1.482 109 c CB 1.082 43.614 42.510 0.038 0.000 1.897 109 c HN 0.803 nan 8.230 nan 0.000 0.469 110 F N 2.197 122.186 119.950 0.065 0.000 2.456 110 F HA 0.598 5.126 4.527 0.001 0.000 0.358 110 F C 0.659 176.542 175.800 0.139 0.000 1.095 110 F CA 1.678 59.732 58.000 0.091 0.000 1.216 110 F CB 0.010 39.064 39.000 0.089 0.000 1.125 110 F HN 1.071 nan 8.300 nan 0.000 0.549 111 G N 5.568 114.102 108.800 -0.443 0.000 2.353 111 G HA2 0.146 4.106 3.960 0.002 0.000 0.424 111 G HA3 0.146 4.106 3.960 0.002 0.000 0.424 111 G C -3.172 171.674 174.900 -0.090 0.000 1.320 111 G CA -0.894 44.011 45.100 -0.325 0.000 0.995 111 G HN 0.626 nan 8.290 nan 0.000 0.580 112 P HA 0.345 nan 4.420 nan 0.000 0.274 112 P C -0.901 176.416 177.300 0.029 0.000 1.246 112 P CA -0.237 62.835 63.100 -0.047 0.000 0.795 112 P CB 0.633 32.139 31.700 -0.324 0.000 1.006 113 D N 1.132 121.513 120.400 -0.032 0.000 2.256 113 D HA 0.177 4.818 4.640 0.002 0.000 0.250 113 D C 0.216 176.456 176.300 -0.099 0.000 1.093 113 D CA -0.050 53.917 54.000 -0.055 0.000 0.882 113 D CB 1.560 42.325 40.800 -0.060 0.000 1.185 113 D HN 0.315 nan 8.370 nan 0.000 0.437 114 R N 2.346 122.784 120.500 -0.105 0.000 2.287 114 R HA 0.224 4.565 4.340 0.002 0.000 0.316 114 R C -0.874 175.301 176.300 -0.209 0.000 1.050 114 R CA -0.642 55.363 56.100 -0.158 0.000 0.983 114 R CB 0.212 30.462 30.300 -0.083 0.000 1.140 114 R HN 0.503 nan 8.270 nan 0.000 0.528 115 K N 2.219 122.520 120.400 -0.166 0.000 2.557 115 K HA 0.293 4.614 4.320 0.002 0.000 0.261 115 K C -1.254 175.281 176.600 -0.108 0.000 0.932 115 K CA -1.123 55.070 56.287 -0.156 0.000 0.829 115 K CB 1.639 34.054 32.500 -0.141 0.000 1.358 115 K HN 0.112 nan 8.250 nan 0.000 0.430 116 K N 1.969 122.308 120.400 -0.102 0.000 2.530 116 K HA -0.042 4.279 4.320 0.002 0.000 0.280 116 K C -0.452 176.120 176.600 -0.047 0.000 1.004 116 K CA 0.392 56.639 56.287 -0.067 0.000 1.071 116 K CB -0.062 32.403 32.500 -0.059 0.000 0.876 116 K HN 0.543 nan 8.250 nan 0.000 0.487 117 N N 2.756 121.437 118.700 -0.032 0.000 2.256 117 N HA -0.137 4.604 4.740 0.002 0.000 0.277 117 N C 0.077 175.576 175.510 -0.019 0.000 1.362 117 N CA 0.612 53.650 53.050 -0.020 0.000 0.861 117 N CB 0.130 38.611 38.487 -0.010 0.000 1.136 117 N HN 0.729 nan 8.380 nan 0.000 0.492 118 S N 0.000 115.689 115.700 -0.018 0.000 2.498 118 S HA 0.000 4.471 4.470 0.002 0.000 0.327 118 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 118 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517