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 1cyc_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDVAKGKKTF VQKCAQCHTV ENGGKHKVGP NLWGLFGRKT GQAEGYSYTD DATA SEQUENCE ANKSKGIVWN ENTLMEYLEN PKKYIPGTKM IFAGIKKKGE RQDLVAYLKS DATA SEQUENCE ATS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 D N 1.097 121.524 120.400 0.044 0.000 2.360 2 D HA 0.135 4.773 4.640 -0.004 0.000 0.210 2 D C 2.275 178.623 176.300 0.081 0.000 1.047 2 D CA 0.559 54.590 54.000 0.052 0.000 0.854 2 D CB 0.444 41.271 40.800 0.045 0.000 0.936 2 D HN 0.180 nan 8.370 nan 0.000 0.514 3 V N 1.759 121.725 119.914 0.086 0.000 2.287 3 V HA -0.292 3.826 4.120 -0.004 0.000 0.248 3 V C 2.864 179.059 176.094 0.168 0.000 1.053 3 V CA 2.006 64.385 62.300 0.131 0.000 1.027 3 V CB -0.892 30.935 31.823 0.007 0.000 0.646 3 V HN 0.358 nan 8.190 nan 0.000 0.447 4 A N -0.016 122.872 122.820 0.113 0.000 1.863 4 A HA -0.414 3.904 4.320 -0.004 0.000 0.218 4 A C 2.300 179.936 177.584 0.086 0.000 1.233 4 A CA 2.924 55.023 52.037 0.103 0.000 0.655 4 A CB -0.858 18.179 19.000 0.061 0.000 0.839 4 A HN 0.549 nan 8.150 nan 0.000 0.454 5 K N -0.762 119.676 120.400 0.063 0.000 2.173 5 K HA -0.173 4.145 4.320 -0.004 0.000 0.207 5 K C 1.968 178.581 176.600 0.022 0.000 1.046 5 K CA 1.692 58.002 56.287 0.038 0.000 0.929 5 K CB -0.655 31.866 32.500 0.035 0.000 0.720 5 K HN 0.468 nan 8.250 nan 0.000 0.453 6 G N 1.485 110.332 108.800 0.078 0.000 2.480 6 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.216 6 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.216 6 G C 1.439 176.109 174.900 -0.383 0.000 1.200 6 G CA 1.355 46.479 45.100 0.041 0.000 0.782 6 G HN 0.446 nan 8.290 nan 0.000 0.554 7 K N 0.756 120.917 120.400 -0.399 0.000 2.057 7 K HA -0.034 4.283 4.320 -0.004 0.000 0.206 7 K C 2.367 178.810 176.600 -0.262 0.000 1.050 7 K CA 1.573 57.360 56.287 -0.833 0.000 0.935 7 K CB -0.298 32.248 32.500 0.075 0.000 0.715 7 K HN 0.277 nan 8.250 nan 0.000 0.439 8 K N 0.057 120.390 120.400 -0.112 0.000 2.071 8 K HA -0.220 4.098 4.320 -0.004 0.000 0.217 8 K C 1.842 178.392 176.600 -0.082 0.000 1.054 8 K CA 2.370 58.620 56.287 -0.061 0.000 0.937 8 K CB -0.400 32.083 32.500 -0.028 0.000 0.719 8 K HN 0.198 nan 8.250 nan 0.000 0.454 9 T N 0.111 114.609 114.554 -0.094 0.000 2.857 9 T HA -0.069 4.279 4.350 -0.004 0.000 0.266 9 T C 1.315 175.940 174.700 -0.125 0.000 1.048 9 T CA 1.089 63.141 62.100 -0.080 0.000 1.139 9 T CB -0.264 68.579 68.868 -0.043 0.000 0.874 9 T HN 0.341 nan 8.240 nan 0.000 0.455 10 F N 1.779 121.520 119.950 -0.348 0.000 2.075 10 F HA -0.153 4.374 4.527 0.000 0.000 0.297 10 F C 2.352 178.032 175.800 -0.200 0.000 1.113 10 F CA 1.398 59.177 58.000 -0.368 0.000 1.218 10 F CB -0.207 38.365 39.000 -0.714 0.000 0.984 10 F HN 0.036 nan 8.300 nan 0.000 0.472 11 V N -0.970 118.854 119.914 -0.150 0.000 2.626 11 V HA -0.234 3.884 4.120 -0.004 0.000 0.252 11 V C 1.901 177.885 176.094 -0.183 0.000 1.067 11 V CA 1.894 64.091 62.300 -0.172 0.000 1.081 11 V CB -0.824 30.964 31.823 -0.060 0.000 0.686 11 V HN 0.528 nan 8.190 nan 0.000 0.468 12 Q N 0.590 120.306 119.800 -0.141 0.000 1.990 12 Q HA -0.093 4.245 4.340 -0.004 0.000 0.200 12 Q C 2.220 178.166 176.000 -0.091 0.000 0.980 12 Q CA 2.285 58.032 55.803 -0.094 0.000 0.832 12 Q CB -0.037 28.663 28.738 -0.063 0.000 0.897 12 Q HN 0.722 nan 8.270 nan 0.000 0.427 13 K N -1.861 118.488 120.400 -0.085 0.000 2.399 13 K HA 0.188 4.506 4.320 -0.004 0.000 0.196 13 K C 1.692 178.210 176.600 -0.136 0.000 1.103 13 K CA 0.239 56.504 56.287 -0.037 0.000 0.986 13 K CB 0.644 33.204 32.500 0.100 0.000 0.952 13 K HN 0.156 nan 8.250 nan 0.000 0.541 14 C N 1.013 120.154 119.300 -0.265 0.000 2.598 14 C HA 0.307 4.765 4.460 -0.004 0.000 0.291 14 C C 2.582 177.127 174.990 -0.741 0.000 1.437 14 C CA 0.613 59.435 59.018 -0.327 0.000 1.864 14 C CB -0.221 27.448 27.740 -0.119 0.000 2.068 14 C HN 0.542 nan 8.230 nan 0.000 0.618 15 A N 1.778 123.626 122.820 -1.620 0.000 2.033 15 A HA -0.438 3.879 4.320 -0.004 0.000 0.282 15 A C 2.017 179.393 177.584 -0.348 0.000 2.983 15 A CA 3.186 54.647 52.037 -0.960 0.000 0.987 15 A CB -1.652 17.023 19.000 -0.542 0.000 0.716 15 A HN 0.814 nan 8.150 nan 0.000 0.495 16 Q N -1.036 118.615 119.800 -0.249 0.000 2.576 16 Q HA -0.118 4.220 4.340 -0.004 0.000 0.218 16 Q C 1.746 177.665 176.000 -0.135 0.000 0.983 16 Q CA 1.592 57.317 55.803 -0.130 0.000 0.920 16 Q CB -0.424 28.239 28.738 -0.125 0.000 0.973 16 Q HN 0.736 nan 8.270 nan 0.000 0.528 17 C N -0.035 119.147 119.300 -0.195 0.000 2.952 17 C HA 0.254 4.712 4.460 -0.004 0.000 0.094 17 C C 0.860 175.731 174.990 -0.199 0.000 2.415 17 C CA -0.412 58.477 59.018 -0.215 0.000 1.224 17 C CB -0.343 27.201 27.740 -0.326 0.000 2.097 17 C HN 0.609 nan 8.230 nan 0.000 0.490 18 H N 1.469 120.549 119.070 0.016 0.000 3.135 18 H HA 0.014 4.566 4.556 -0.008 0.000 0.345 18 H C 0.922 176.340 175.328 0.149 0.000 1.112 18 H CA 1.473 57.583 56.048 0.104 0.000 1.349 18 H CB 0.126 30.005 29.762 0.195 0.000 1.262 18 H HN 0.722 nan 8.280 nan 0.000 0.603 19 T N -2.099 112.640 114.554 0.309 0.000 4.022 19 T HA 0.348 4.696 4.350 -0.004 0.000 0.347 19 T C 1.200 176.030 174.700 0.217 0.000 1.227 19 T CA 0.364 62.592 62.100 0.212 0.000 0.898 19 T CB 0.162 69.115 68.868 0.141 0.000 2.033 19 T HN 0.407 nan 8.240 nan 0.000 0.525 20 V N -1.123 118.871 119.914 0.133 0.000 5.002 20 V HA 0.185 4.303 4.120 -0.004 0.000 0.581 20 V C 0.089 176.187 176.094 0.006 0.000 2.113 20 V CA 0.214 62.555 62.300 0.070 0.000 2.678 20 V CB -0.313 31.535 31.823 0.040 0.000 1.019 20 V HN 0.792 nan 8.190 nan 0.000 0.417 21 E N 0.947 121.150 120.200 0.005 0.000 3.552 21 E HA 0.517 4.865 4.350 -0.004 0.000 0.264 21 E C 0.773 177.331 176.600 -0.070 0.000 1.170 21 E CA 0.499 56.880 56.400 -0.031 0.000 1.313 21 E CB 0.279 29.962 29.700 -0.027 0.000 1.522 21 E HN 0.515 nan 8.360 nan 0.000 0.653 22 N N 0.081 118.725 118.700 -0.093 0.000 2.466 22 N HA 0.319 5.057 4.740 -0.004 0.000 0.263 22 N C 0.710 176.070 175.510 -0.249 0.000 1.178 22 N CA 0.355 53.310 53.050 -0.157 0.000 0.983 22 N CB -0.706 nan 38.487 nan 0.000 1.331 22 N HN 0.731 nan 8.380 nan 0.000 0.500 23 G N 0.085 108.671 108.800 -0.357 0.000 2.147 23 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.244 23 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.244 23 G C 1.711 176.501 174.900 -0.182 0.000 1.005 23 G CA 0.846 45.677 45.100 -0.448 0.000 0.713 23 G HN 1.819 nan 8.290 nan 0.000 0.515 24 G N 0.716 109.459 108.800 -0.095 0.000 3.081 24 G HA2 -0.065 3.893 3.960 -0.004 0.000 0.282 24 G HA3 -0.065 3.893 3.960 -0.004 0.000 0.282 24 G C 0.705 175.591 174.900 -0.024 0.000 1.102 24 G CA 2.160 47.252 45.100 -0.014 0.000 0.851 24 G HN 2.235 nan 8.290 nan 0.000 0.691 25 K N -3.499 116.891 120.400 -0.017 0.000 9.190 25 K HA 0.020 4.338 4.320 -0.004 0.000 1.062 25 K C -0.382 176.232 176.600 0.023 0.000 1.096 25 K CA -0.288 55.928 56.287 -0.118 0.000 0.796 25 K CB -0.428 32.040 32.500 -0.053 0.000 1.276 25 K HN 0.177 nan 8.250 nan 0.000 0.512 26 H N 1.467 120.563 119.070 0.043 0.000 2.022 26 H HA 0.346 4.899 4.556 -0.006 0.000 0.247 26 H C 0.076 175.427 175.328 0.039 0.000 1.663 26 H CA 1.018 57.101 56.048 0.057 0.000 1.440 26 H CB 0.070 29.859 29.762 0.045 0.000 1.744 26 H HN 0.791 nan 8.280 nan 0.000 0.639 27 K N -2.881 117.614 120.400 0.158 0.000 2.038 27 K HA 0.162 4.480 4.320 -0.004 0.000 0.133 27 K C -0.375 176.240 176.600 0.025 0.000 1.253 27 K CA 0.624 56.952 56.287 0.068 0.000 0.396 27 K CB -1.434 31.100 32.500 0.056 0.000 2.975 27 K HN 0.319 nan 8.250 nan 0.000 0.630 28 V N -1.741 118.187 119.914 0.023 0.000 0.663 28 V HA -0.160 3.958 4.120 -0.004 0.000 0.092 28 V C 0.823 176.904 176.094 -0.021 0.000 1.181 28 V CA 0.934 63.220 62.300 -0.023 0.000 3.188 28 V CB -1.549 30.242 31.823 -0.053 0.000 0.402 28 V HN 0.999 nan 8.190 nan 0.000 0.388 29 G N 2.807 111.585 108.800 -0.036 0.000 2.370 29 G HA2 0.580 4.538 3.960 -0.004 0.000 0.272 29 G HA3 0.580 4.538 3.960 -0.004 0.000 0.272 29 G C -2.437 172.539 174.900 0.127 0.000 1.208 29 G CA -0.410 44.762 45.100 0.120 0.000 0.856 29 G HN 0.538 nan 8.290 nan 0.000 0.500 30 P HA -0.159 nan 4.420 nan 0.000 0.273 30 P C 0.522 177.844 177.300 0.037 0.000 1.237 30 P CA -0.111 62.689 63.100 -0.500 0.000 0.813 30 P CB 0.483 31.811 31.700 -0.622 0.000 0.930 31 N N 0.622 119.580 118.700 0.429 0.000 2.353 31 N HA -0.063 4.675 4.740 -0.004 0.000 0.248 31 N C -0.092 175.616 175.510 0.329 0.000 1.240 31 N CA -0.111 53.181 53.050 0.404 0.000 0.862 31 N CB 0.052 38.774 38.487 0.391 0.000 1.086 31 N HN 0.342 nan 8.380 nan 0.000 0.453 32 L N 4.762 126.094 121.223 0.182 0.000 2.990 32 L HA 0.070 4.408 4.340 -0.004 0.000 0.231 32 L C 0.821 177.762 176.870 0.118 0.000 1.341 32 L CA -0.541 54.288 54.840 -0.018 0.000 1.208 32 L CB -0.669 41.244 42.059 -0.243 0.000 1.571 32 L HN 0.695 nan 8.230 nan 0.000 0.453 33 W N 1.039 122.313 121.300 -0.043 0.000 2.079 33 W HA -0.247 4.415 4.660 0.003 0.000 0.318 33 W C 1.338 177.791 176.519 -0.111 0.000 1.211 33 W CA 1.051 58.370 57.345 -0.043 0.000 1.052 33 W CB -1.558 27.901 29.460 -0.002 0.000 1.043 33 W HN 0.342 nan 8.180 nan 0.000 0.514 34 G N -0.917 107.961 108.800 0.130 0.000 4.713 34 G HA2 0.460 4.418 3.960 -0.004 0.000 0.318 34 G HA3 0.460 4.418 3.960 -0.004 0.000 0.318 34 G C 0.874 175.690 174.900 -0.140 0.000 1.435 34 G CA -0.443 44.620 45.100 -0.061 0.000 0.965 34 G HN 0.220 nan 8.290 nan 0.000 0.542 35 L N 0.478 121.565 121.223 -0.227 0.000 2.184 35 L HA -0.270 4.068 4.340 -0.004 0.000 0.236 35 L C 1.500 178.587 176.870 0.361 0.000 1.120 35 L CA 1.576 56.426 54.840 0.016 0.000 0.844 35 L CB -1.071 41.060 42.059 0.121 0.000 0.932 35 L HN 0.442 nan 8.230 nan 0.000 0.450 36 F N 1.821 121.799 119.950 0.047 0.000 2.464 36 F HA 0.200 4.730 4.527 0.006 0.000 0.322 36 F C 1.166 176.983 175.800 0.028 0.000 1.244 36 F CA 0.147 58.174 58.000 0.045 0.000 0.954 36 F CB -0.848 38.167 39.000 0.025 0.000 1.202 36 F HN 0.383 nan 8.300 nan 0.000 0.616 37 G N 3.198 112.104 108.800 0.176 0.000 2.743 37 G HA2 -0.002 3.956 3.960 -0.004 0.000 0.192 37 G HA3 -0.002 3.956 3.960 -0.004 0.000 0.192 37 G C -0.856 174.059 174.900 0.025 0.000 1.077 37 G CA -1.089 44.052 45.100 0.068 0.000 0.956 37 G HN 0.723 nan 8.290 nan 0.000 0.556 38 R N -1.091 119.415 120.500 0.009 0.000 2.765 38 R HA 0.616 4.954 4.340 -0.004 0.000 0.277 38 R C -0.450 175.754 176.300 -0.159 0.000 1.028 38 R CA -1.131 54.925 56.100 -0.072 0.000 0.860 38 R CB 1.006 31.274 30.300 -0.053 0.000 1.270 38 R HN 0.370 nan 8.270 nan 0.000 0.484 39 K N 0.325 120.590 120.400 -0.224 0.000 2.416 39 K HA 0.454 4.772 4.320 -0.004 0.000 0.244 39 K C -0.780 175.580 176.600 -0.400 0.000 1.044 39 K CA -0.550 55.549 56.287 -0.313 0.000 0.972 39 K CB 2.086 34.452 32.500 -0.224 0.000 1.286 39 K HN 0.409 nan 8.250 nan 0.000 0.500 40 T N -0.396 113.907 114.554 -0.418 0.000 2.767 40 T HA 0.606 4.953 4.350 -0.004 0.000 0.288 40 T C -0.417 174.051 174.700 -0.387 0.000 0.963 40 T CA 0.612 62.486 62.100 -0.377 0.000 1.019 40 T CB 0.662 69.320 68.868 -0.351 0.000 0.923 40 T HN 0.874 nan 8.240 nan 0.000 0.468 41 G N 2.747 111.240 108.800 -0.510 0.000 2.332 41 G HA2 0.119 4.077 3.960 -0.004 0.000 0.265 41 G HA3 0.119 4.077 3.960 -0.004 0.000 0.265 41 G C -1.075 173.450 174.900 -0.625 0.000 1.329 41 G CA -0.927 43.795 45.100 -0.630 0.000 0.949 41 G HN 0.595 nan 8.290 nan 0.000 0.476 42 Q N -0.485 119.121 119.800 -0.324 0.000 3.060 42 Q HA -0.013 4.325 4.340 -0.004 0.000 0.114 42 Q C 0.801 176.765 176.000 -0.060 0.000 1.595 42 Q CA 1.477 57.213 55.803 -0.112 0.000 0.389 42 Q CB -0.741 27.952 28.738 -0.075 0.000 0.684 42 Q HN 2.036 nan 8.270 nan 0.000 0.355 43 A N 4.105 127.007 122.820 0.136 0.000 2.699 43 A HA 0.313 4.631 4.320 -0.004 0.000 0.242 43 A C -0.080 177.645 177.584 0.235 0.000 1.142 43 A CA 0.618 52.694 52.037 0.064 0.000 1.008 43 A CB 0.727 19.806 19.000 0.130 0.000 1.232 43 A HN 0.664 nan 8.150 nan 0.000 0.574 44 E N -1.110 119.254 120.200 0.274 0.000 5.658 44 E HA 0.263 4.611 4.350 -0.004 0.000 0.232 44 E C -0.058 176.720 176.600 0.297 0.000 1.059 44 E CA 1.443 58.045 56.400 0.337 0.000 1.368 44 E CB -1.403 28.624 29.700 0.544 0.000 0.983 44 E HN 2.130 nan 8.360 nan 0.000 0.377 45 G N 1.361 110.287 108.800 0.209 0.000 2.858 45 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.266 45 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.266 45 G C -0.502 174.478 174.900 0.135 0.000 1.023 45 G CA -0.010 45.192 45.100 0.170 0.000 1.172 45 G HN 0.335 nan 8.290 nan 0.000 0.523 46 Y N 1.210 121.556 120.300 0.076 0.000 3.263 46 Y HA 0.770 5.318 4.550 -0.004 0.000 0.347 46 Y C 1.042 176.996 175.900 0.090 0.000 1.338 46 Y CA 0.594 58.736 58.100 0.070 0.000 0.884 46 Y CB 1.681 40.167 38.460 0.043 0.000 1.199 46 Y HN 1.648 nan 8.280 nan 0.000 0.852 47 S N 0.023 115.867 115.700 0.240 0.000 3.165 47 S HA 0.281 4.749 4.470 -0.004 0.000 0.221 47 S C -1.697 173.107 174.600 0.339 0.000 0.496 47 S CA -0.500 57.818 58.200 0.197 0.000 0.652 47 S CB -0.887 62.389 63.200 0.127 0.000 0.797 47 S HN 1.529 nan 8.310 nan 0.000 0.690 48 Y N 0.689 121.034 120.300 0.075 0.000 2.879 48 Y HA 0.157 4.704 4.550 -0.005 0.000 0.375 48 Y C 0.557 176.494 175.900 0.061 0.000 0.974 48 Y CA 0.482 58.626 58.100 0.072 0.000 1.952 48 Y CB -0.778 37.740 38.460 0.098 0.000 1.773 48 Y HN 1.842 nan 8.280 nan 0.000 0.671 49 T N -0.839 113.796 114.554 0.136 0.000 3.391 49 T HA 0.360 4.708 4.350 -0.004 0.000 0.233 49 T C -0.014 174.655 174.700 -0.053 0.000 0.960 49 T CA 0.636 62.743 62.100 0.011 0.000 1.342 49 T CB 0.259 69.153 68.868 0.043 0.000 1.124 49 T HN 0.530 nan 8.240 nan 0.000 0.396 50 D N 2.024 122.413 120.400 -0.019 0.000 2.181 50 D HA 0.592 5.230 4.640 -0.004 0.000 0.248 50 D C -0.408 175.845 176.300 -0.080 0.000 1.020 50 D CA 0.127 54.096 54.000 -0.051 0.000 0.891 50 D CB 1.694 42.489 40.800 -0.008 0.000 1.187 50 D HN 0.917 nan 8.370 nan 0.000 0.443 51 A N 2.227 124.979 122.820 -0.112 0.000 2.435 51 A HA -0.066 4.252 4.320 -0.004 0.000 0.686 51 A C 0.479 177.859 177.584 -0.340 0.000 0.138 51 A CA 0.003 51.967 52.037 -0.121 0.000 0.025 51 A CB -1.574 17.421 19.000 -0.008 0.000 3.973 51 A HN 0.809 nan 8.150 nan 0.000 0.548 52 N N -0.307 118.308 118.700 -0.142 0.000 3.677 52 N HA -0.253 4.485 4.740 -0.004 0.000 0.233 52 N C 1.129 176.524 175.510 -0.191 0.000 0.197 52 N CA 2.273 55.245 53.050 -0.130 0.000 3.540 52 N CB -1.371 37.054 38.487 -0.104 0.000 1.234 52 N HN 0.965 nan 8.380 nan 0.000 0.250 53 K N 0.728 120.980 120.400 -0.247 0.000 2.037 53 K HA -0.011 4.307 4.320 -0.004 0.000 0.224 53 K C 1.374 177.871 176.600 -0.172 0.000 0.963 53 K CA 1.293 57.452 56.287 -0.212 0.000 1.063 53 K CB -0.836 31.553 32.500 -0.186 0.000 0.779 53 K HN 0.379 nan 8.250 nan 0.000 0.512 54 S N 0.548 116.165 115.700 -0.138 0.000 4.152 54 S HA -0.454 4.014 4.470 -0.004 0.000 0.538 54 S C 1.640 176.178 174.600 -0.102 0.000 1.066 54 S CA 2.948 61.089 58.200 -0.097 0.000 3.499 54 S CB -1.227 61.927 63.200 -0.077 0.000 2.223 54 S HN 0.606 nan 8.310 nan 0.000 0.462 55 K N 0.959 121.298 120.400 -0.101 0.000 2.495 55 K HA -0.290 4.027 4.320 -0.004 0.000 0.209 55 K C 0.918 177.427 176.600 -0.151 0.000 0.969 55 K CA 2.316 58.528 56.287 -0.125 0.000 0.901 55 K CB -1.599 30.810 32.500 -0.152 0.000 1.111 55 K HN 1.726 nan 8.250 nan 0.000 0.506 56 G N 0.463 109.162 108.800 -0.168 0.000 3.488 56 G HA2 -0.130 3.828 3.960 -0.004 0.000 0.612 56 G HA3 -0.130 3.828 3.960 -0.004 0.000 0.612 56 G C 0.116 174.882 174.900 -0.224 0.000 1.622 56 G CA 0.428 45.411 45.100 -0.195 0.000 1.268 56 G HN 1.102 nan 8.290 nan 0.000 0.593 57 I N -1.770 118.635 120.570 -0.275 0.000 4.055 57 I HA 0.883 5.051 4.170 -0.004 0.000 0.229 57 I C -0.603 175.312 176.117 -0.336 0.000 0.785 57 I CA -0.157 60.948 61.300 -0.325 0.000 2.064 57 I CB 1.393 39.153 38.000 -0.400 0.000 1.123 57 I HN 1.711 nan 8.210 nan 0.000 0.399 58 V N 0.967 120.589 119.914 -0.488 0.000 2.839 58 V HA 0.325 4.443 4.120 -0.004 0.000 0.284 58 V C -2.086 173.700 176.094 -0.513 0.000 1.397 58 V CA -0.387 61.703 62.300 -0.350 0.000 0.938 58 V CB 1.389 33.093 31.823 -0.198 0.000 1.112 58 V HN 0.708 nan 8.190 nan 0.000 0.443 59 W N 6.429 127.714 121.300 -0.025 0.000 2.591 59 W HA 0.356 5.015 4.660 -0.001 0.000 0.330 59 W C 0.600 177.124 176.519 0.008 0.000 1.435 59 W CA 0.499 57.861 57.345 0.028 0.000 1.350 59 W CB 0.368 29.872 29.460 0.073 0.000 1.434 59 W HN 0.847 nan 8.180 nan 0.000 0.553 60 N N 1.088 119.974 118.700 0.311 0.000 3.038 60 N HA 0.191 4.928 4.740 -0.004 0.000 0.307 60 N C 0.755 176.204 175.510 -0.102 0.000 1.441 60 N CA -0.438 52.623 53.050 0.018 0.000 0.772 60 N CB 1.125 39.604 38.487 -0.014 0.000 1.651 60 N HN 0.208 nan 8.380 nan 0.000 0.593 61 E N 0.510 120.595 120.200 -0.190 0.000 1.997 61 E HA -0.101 4.247 4.350 -0.004 0.000 0.201 61 E C 0.768 177.357 176.600 -0.018 0.000 1.011 61 E CA 1.680 57.977 56.400 -0.171 0.000 0.847 61 E CB -0.662 28.957 29.700 -0.135 0.000 0.787 61 E HN 0.615 nan 8.360 nan 0.000 0.472 62 N N -0.439 118.267 118.700 0.010 0.000 1.868 62 N HA -0.309 4.429 4.740 -0.004 0.000 0.153 62 N C 1.687 177.278 175.510 0.134 0.000 0.785 62 N CA 2.410 55.500 53.050 0.067 0.000 0.853 62 N CB -1.274 37.247 38.487 0.057 0.000 0.906 62 N HN 0.205 nan 8.380 nan 0.000 1.089 63 T N -0.531 114.144 114.554 0.202 0.000 2.856 63 T HA -0.215 4.133 4.350 -0.004 0.000 0.260 63 T C 1.627 176.558 174.700 0.385 0.000 1.043 63 T CA 1.233 63.560 62.100 0.378 0.000 1.155 63 T CB -0.321 68.806 68.868 0.432 0.000 0.825 63 T HN 0.112 nan 8.240 nan 0.000 0.503 64 L N -0.230 121.145 121.223 0.254 0.000 2.095 64 L HA 0.160 4.498 4.340 -0.004 0.000 0.204 64 L C 2.311 179.199 176.870 0.030 0.000 1.080 64 L CA 1.425 56.315 54.840 0.084 0.000 0.759 64 L CB -0.650 41.447 42.059 0.063 0.000 0.914 64 L HN 0.256 nan 8.230 nan 0.000 0.439 65 M N -0.667 118.955 119.600 0.037 0.000 2.080 65 M HA -0.200 4.277 4.480 -0.004 0.000 0.260 65 M C 2.179 178.437 176.300 -0.071 0.000 1.068 65 M CA 1.452 56.752 55.300 -0.000 0.000 1.109 65 M CB -0.763 31.849 32.600 0.020 0.000 1.342 65 M HN 0.199 nan 8.290 nan 0.000 0.405 66 E N -1.299 118.845 120.200 -0.094 0.000 2.068 66 E HA -0.292 4.056 4.350 -0.004 0.000 0.207 66 E C 2.172 178.180 176.600 -0.986 0.000 1.032 66 E CA 2.056 58.247 56.400 -0.349 0.000 0.839 66 E CB -0.645 29.238 29.700 0.306 0.000 0.758 66 E HN 0.682 nan 8.360 nan 0.000 0.457 67 Y N 0.636 120.414 120.300 -0.871 0.000 2.176 67 Y HA -0.104 4.443 4.550 -0.005 0.000 0.291 67 Y C 2.594 178.356 175.900 -0.231 0.000 1.122 67 Y CA 0.451 58.252 58.100 -0.499 0.000 1.128 67 Y CB -0.090 38.222 38.460 -0.246 0.000 1.005 67 Y HN -0.036 nan 8.280 nan 0.000 0.509 68 L N 0.377 121.540 121.223 -0.101 0.000 2.010 68 L HA -0.365 3.973 4.340 -0.004 0.000 0.219 68 L C 2.515 179.336 176.870 -0.081 0.000 1.077 68 L CA 1.709 56.493 54.840 -0.094 0.000 0.773 68 L CB -0.759 41.273 42.059 -0.044 0.000 0.892 68 L HN 0.402 nan 8.230 nan 0.000 0.436 69 E N 1.347 121.495 120.200 -0.086 0.000 2.059 69 E HA -0.271 4.077 4.350 -0.004 0.000 0.237 69 E C 0.456 177.043 176.600 -0.022 0.000 1.023 69 E CA 2.035 58.409 56.400 -0.045 0.000 0.918 69 E CB -0.184 29.483 29.700 -0.055 0.000 0.824 69 E HN 0.710 nan 8.360 nan 0.000 0.534 70 N N -1.918 116.767 118.700 -0.025 0.000 3.186 70 N HA 0.078 4.816 4.740 -0.004 0.000 0.230 70 N C -2.842 172.696 175.510 0.047 0.000 1.062 70 N CA -0.914 52.143 53.050 0.011 0.000 1.084 70 N CB 1.685 40.178 38.487 0.011 0.000 1.662 70 N HN -0.190 nan 8.380 nan 0.000 0.627 71 P HA 0.026 nan 4.420 nan 0.000 0.244 71 P C -0.470 176.925 177.300 0.158 0.000 1.211 71 P CA 0.745 63.905 63.100 0.100 0.000 0.760 71 P CB -0.062 31.670 31.700 0.054 0.000 0.961 72 K N 1.235 121.709 120.400 0.123 0.000 2.296 72 K HA 0.239 4.557 4.320 -0.004 0.000 0.257 72 K C -0.338 176.337 176.600 0.125 0.000 1.088 72 K CA -0.409 55.942 56.287 0.107 0.000 0.980 72 K CB 0.182 32.719 32.500 0.061 0.000 1.430 72 K HN -0.122 nan 8.250 nan 0.000 0.441 73 K N 2.489 122.980 120.400 0.153 0.000 3.998 73 K HA -0.174 4.144 4.320 -0.004 0.000 0.883 73 K C -1.893 174.886 176.600 0.297 0.000 1.208 73 K CA 0.030 56.417 56.287 0.168 0.000 1.362 73 K CB -0.771 31.812 32.500 0.138 0.000 2.730 73 K HN 0.727 nan 8.250 nan 0.000 0.258 74 Y N 3.304 123.672 120.300 0.113 0.000 2.923 74 Y HA -0.087 4.461 4.550 -0.004 0.000 0.053 74 Y C 0.478 176.483 175.900 0.174 0.000 2.491 74 Y CA 0.511 58.701 58.100 0.149 0.000 1.197 74 Y CB -0.502 38.103 38.460 0.241 0.000 1.926 74 Y HN 0.477 nan 8.280 nan 0.000 0.260 75 I N 1.198 121.800 120.570 0.053 0.000 5.998 75 I HA -0.207 3.961 4.170 -0.004 0.000 0.126 75 I C -2.359 173.853 176.117 0.159 0.000 1.819 75 I CA 0.074 61.411 61.300 0.061 0.000 2.045 75 I CB -1.554 36.479 38.000 0.055 0.000 3.421 75 I HN 0.231 nan 8.210 nan 0.000 0.171 76 P HA 0.207 nan 4.420 nan 0.000 0.261 76 P C 1.198 178.581 177.300 0.139 0.000 1.203 76 P CA 1.745 64.939 63.100 0.155 0.000 0.767 76 P CB 0.715 32.486 31.700 0.118 0.000 0.785 77 G N 1.326 110.222 108.800 0.160 0.000 2.151 77 G HA2 -0.168 3.790 3.960 -0.004 0.000 0.140 77 G HA3 -0.168 3.790 3.960 -0.004 0.000 0.140 77 G C 0.263 175.310 174.900 0.245 0.000 1.020 77 G CA -0.326 44.872 45.100 0.162 0.000 0.688 77 G HN 0.671 nan 8.290 nan 0.000 0.500 78 T N 0.903 115.624 114.554 0.279 0.000 2.928 78 T HA 0.343 4.691 4.350 -0.004 0.000 0.305 78 T C 1.750 176.613 174.700 0.272 0.000 1.035 78 T CA 0.842 63.179 62.100 0.395 0.000 1.145 78 T CB 0.510 69.614 68.868 0.393 0.000 0.963 78 T HN 0.518 nan 8.240 nan 0.000 0.545 79 K N 4.812 125.286 120.400 0.122 0.000 2.551 79 K HA 0.044 4.362 4.320 -0.004 0.000 0.192 79 K C 0.763 177.367 176.600 0.005 0.000 1.027 79 K CA 0.227 56.434 56.287 -0.134 0.000 1.059 79 K CB -0.267 31.986 32.500 -0.412 0.000 0.831 79 K HN 0.684 nan 8.250 nan 0.000 0.508 80 M N 0.717 120.383 119.600 0.110 0.000 2.120 80 M HA 0.235 4.713 4.480 -0.004 0.000 0.354 80 M C -0.674 175.681 176.300 0.092 0.000 1.287 80 M CA -0.622 54.734 55.300 0.093 0.000 1.103 80 M CB 0.863 33.542 32.600 0.133 0.000 1.623 80 M HN -0.139 nan 8.290 nan 0.000 0.471 81 I N 5.784 126.391 120.570 0.061 0.000 2.725 81 I HA 0.082 4.250 4.170 -0.004 0.000 0.296 81 I C -1.268 174.933 176.117 0.140 0.000 1.155 81 I CA 1.042 62.382 61.300 0.068 0.000 1.450 81 I CB -1.166 36.850 38.000 0.027 0.000 1.478 81 I HN 0.646 nan 8.210 nan 0.000 0.642 82 F N 4.867 124.802 119.950 -0.025 0.000 2.551 82 F HA 0.640 5.166 4.527 -0.001 0.000 0.316 82 F C 0.848 176.624 175.800 -0.040 0.000 1.089 82 F CA -0.582 57.391 58.000 -0.045 0.000 0.915 82 F CB 1.499 40.462 39.000 -0.063 0.000 1.186 82 F HN 0.413 nan 8.300 nan 0.000 0.456 83 A N 3.435 125.844 122.820 -0.686 0.000 1.833 83 A HA 0.421 4.739 4.320 -0.004 0.000 0.215 83 A C 1.307 178.605 177.584 -0.476 0.000 1.275 83 A CA 1.510 53.249 52.037 -0.496 0.000 0.602 83 A CB -1.194 17.546 19.000 -0.434 0.000 0.929 83 A HN 0.951 nan 8.150 nan 0.000 0.462 84 G N -2.948 105.501 108.800 -0.586 0.000 2.673 84 G HA2 0.427 4.385 3.960 -0.004 0.000 0.185 84 G HA3 0.427 4.385 3.960 -0.004 0.000 0.185 84 G C 0.058 174.930 174.900 -0.046 0.000 1.731 84 G CA 0.346 45.302 45.100 -0.241 0.000 0.788 84 G HN 0.681 nan 8.290 nan 0.000 0.793 85 I N 0.928 121.485 120.570 -0.021 0.000 5.958 85 I HA -0.123 4.045 4.170 -0.004 0.000 0.126 85 I C -0.494 175.637 176.117 0.023 0.000 1.819 85 I CA 0.546 61.880 61.300 0.057 0.000 2.037 85 I CB -1.237 36.860 38.000 0.161 0.000 3.416 85 I HN 0.652 nan 8.210 nan 0.000 0.169 86 K N 1.463 121.864 120.400 0.002 0.000 3.045 86 K HA 0.473 4.791 4.320 -0.004 0.000 0.211 86 K C -0.033 176.569 176.600 0.004 0.000 1.141 86 K CA -0.535 55.753 56.287 0.002 0.000 1.036 86 K CB 1.282 33.778 32.500 -0.007 0.000 0.851 86 K HN 0.223 nan 8.250 nan 0.000 0.462 87 K N 2.024 122.429 120.400 0.008 0.000 2.426 87 K HA 0.150 4.467 4.320 -0.004 0.000 0.254 87 K C 0.214 176.822 176.600 0.013 0.000 0.936 87 K CA -0.590 55.702 56.287 0.009 0.000 0.801 87 K CB 1.148 33.652 32.500 0.007 0.000 1.139 87 K HN 0.111 nan 8.250 nan 0.000 0.424 88 K N 1.732 122.140 120.400 0.013 0.000 2.007 88 K HA -0.331 3.986 4.320 -0.004 0.000 0.231 88 K C 1.639 178.250 176.600 0.018 0.000 1.044 88 K CA 2.151 58.447 56.287 0.015 0.000 0.996 88 K CB -1.141 31.367 32.500 0.013 0.000 0.738 88 K HN 0.750 nan 8.250 nan 0.000 0.447 89 G N 1.047 109.857 108.800 0.016 0.000 2.839 89 G HA2 -0.387 3.570 3.960 -0.004 0.000 0.221 89 G HA3 -0.387 3.570 3.960 -0.004 0.000 0.221 89 G C 1.397 176.311 174.900 0.023 0.000 1.271 89 G CA 1.707 46.818 45.100 0.018 0.000 0.789 89 G HN 0.621 nan 8.290 nan 0.000 0.659 90 E N -0.456 119.757 120.200 0.022 0.000 2.072 90 E HA -0.051 4.297 4.350 -0.004 0.000 0.191 90 E C 2.569 179.190 176.600 0.034 0.000 0.985 90 E CA 0.782 57.198 56.400 0.027 0.000 0.801 90 E CB -0.044 29.671 29.700 0.025 0.000 0.750 90 E HN 0.405 nan 8.360 nan 0.000 0.452 91 R N 0.968 121.486 120.500 0.030 0.000 2.052 91 R HA -0.148 4.190 4.340 -0.004 0.000 0.224 91 R C 2.608 178.929 176.300 0.034 0.000 1.165 91 R CA 1.500 57.617 56.100 0.028 0.000 0.939 91 R CB -0.248 30.064 30.300 0.020 0.000 0.834 91 R HN 0.131 nan 8.270 nan 0.000 0.435 92 Q N 0.884 120.703 119.800 0.031 0.000 1.992 92 Q HA -0.321 4.017 4.340 -0.004 0.000 0.216 92 Q C 1.324 177.354 176.000 0.050 0.000 1.047 92 Q CA 2.546 58.370 55.803 0.036 0.000 0.899 92 Q CB -0.926 27.830 28.738 0.029 0.000 1.021 92 Q HN 0.419 nan 8.270 nan 0.000 0.421 93 D N 0.272 120.703 120.400 0.051 0.000 2.158 93 D HA -0.154 4.484 4.640 -0.004 0.000 0.197 93 D C 2.118 178.477 176.300 0.099 0.000 0.995 93 D CA 1.085 55.129 54.000 0.073 0.000 0.846 93 D CB -0.117 40.717 40.800 0.056 0.000 0.941 93 D HN 0.220 nan 8.370 nan 0.000 0.456 94 L N 1.192 122.468 121.223 0.089 0.000 1.933 94 L HA -0.204 4.134 4.340 -0.004 0.000 0.220 94 L C 2.748 179.699 176.870 0.134 0.000 1.078 94 L CA 1.261 56.171 54.840 0.117 0.000 0.773 94 L CB -1.330 40.768 42.059 0.065 0.000 0.890 94 L HN -0.058 nan 8.230 nan 0.000 0.434 95 V N 0.305 120.273 119.914 0.090 0.000 2.277 95 V HA -0.413 3.705 4.120 -0.004 0.000 0.255 95 V C 2.777 178.936 176.094 0.108 0.000 1.074 95 V CA 2.175 64.529 62.300 0.091 0.000 1.058 95 V CB -1.361 30.496 31.823 0.057 0.000 0.656 95 V HN 0.642 nan 8.190 nan 0.000 0.449 96 A N -1.797 121.082 122.820 0.098 0.000 1.930 96 A HA -0.242 4.075 4.320 -0.004 0.000 0.217 96 A C 2.077 179.719 177.584 0.097 0.000 1.175 96 A CA 1.873 53.965 52.037 0.091 0.000 0.627 96 A CB -0.754 18.292 19.000 0.076 0.000 0.815 96 A HN 0.663 nan 8.150 nan 0.000 0.443 97 Y N 0.716 121.032 120.300 0.027 0.000 2.030 97 Y HA -0.333 4.208 4.550 -0.015 0.000 0.272 97 Y C 2.125 178.005 175.900 -0.034 0.000 1.185 97 Y CA 2.241 60.340 58.100 -0.002 0.000 1.120 97 Y CB -0.198 38.263 38.460 0.000 0.000 0.955 97 Y HN 0.268 nan 8.280 nan 0.000 0.495 98 L N -0.054 121.144 121.223 -0.042 0.000 1.973 98 L HA -0.233 4.105 4.340 -0.004 0.000 0.208 98 L C 2.526 179.294 176.870 -0.170 0.000 1.073 98 L CA 1.793 56.544 54.840 -0.148 0.000 0.746 98 L CB -0.888 41.148 42.059 -0.038 0.000 0.891 98 L HN 0.124 nan 8.230 nan 0.000 0.433 99 K N -0.132 120.366 120.400 0.164 0.000 2.160 99 K HA -0.232 4.086 4.320 -0.004 0.000 0.206 99 K C 2.401 178.990 176.600 -0.019 0.000 1.047 99 K CA 1.834 58.287 56.287 0.277 0.000 0.930 99 K CB -0.030 32.701 32.500 0.385 0.000 0.720 99 K HN 0.172 nan 8.250 nan 0.000 0.450 100 S N -0.633 114.997 115.700 -0.116 0.000 2.348 100 S HA -0.025 4.443 4.470 -0.004 0.000 0.219 100 S C 1.858 176.282 174.600 -0.294 0.000 1.033 100 S CA 1.017 59.109 58.200 -0.180 0.000 0.974 100 S CB -0.123 62.983 63.200 -0.157 0.000 0.868 100 S HN 0.444 nan 8.310 nan 0.000 0.459 101 A N 0.347 122.861 122.820 -0.509 0.000 1.850 101 A HA 0.089 4.407 4.320 -0.004 0.000 0.212 101 A C 2.373 179.757 177.584 -0.334 0.000 1.208 101 A CA 1.866 53.609 52.037 -0.490 0.000 0.609 101 A CB -1.617 16.916 19.000 -0.779 0.000 0.860 101 A HN 0.518 nan 8.150 nan 0.000 0.448 102 T N 0.864 115.207 114.554 -0.350 0.000 2.569 102 T HA -0.083 4.265 4.350 -0.004 0.000 0.263 102 T C 1.446 176.015 174.700 -0.219 0.000 1.074 102 T CA 1.684 63.606 62.100 -0.297 0.000 1.176 102 T CB -0.533 68.057 68.868 -0.464 0.000 0.863 102 T HN 0.707 nan 8.240 nan 0.000 0.410 103 S N 0.000 115.561 115.700 -0.232 0.000 2.498 103 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 103 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 103 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517