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 1hrc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GDVEKGKKIF VQKCAQCHTV EKGGKHKTGP NLHGLFGRKT GQAPGFTYTD DATA SEQUENCE ANKNKGITWK EETLMEYLEN PKKYIPGTKM IFAGIKKKTE REDLIAYLKK DATA SEQUENCE ATNE 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.915 174.900 0.025 0.000 0.946 1 G CA 0.000 45.114 45.100 0.024 0.000 0.502 2 D N 1.417 121.835 120.400 0.031 0.000 2.374 2 D HA 0.260 4.900 4.640 0.001 0.000 0.240 2 D C 1.662 177.990 176.300 0.047 0.000 1.229 2 D CA -0.186 53.831 54.000 0.029 0.000 0.895 2 D CB 1.595 42.407 40.800 0.021 0.000 1.046 2 D HN -0.020 nan 8.370 nan 0.000 0.498 3 V N 4.485 124.430 119.914 0.053 0.000 2.594 3 V HA -0.212 3.908 4.120 0.001 0.000 0.253 3 V C 2.170 178.319 176.094 0.091 0.000 1.069 3 V CA 1.777 64.138 62.300 0.101 0.000 1.082 3 V CB -0.495 31.378 31.823 0.083 0.000 0.680 3 V HN 0.661 nan 8.190 nan 0.000 0.469 4 E N 0.075 120.296 120.200 0.036 0.000 2.318 4 E HA -0.123 4.227 4.350 0.001 0.000 0.193 4 E C 1.938 178.516 176.600 -0.036 0.000 0.998 4 E CA 0.428 56.824 56.400 -0.007 0.000 0.859 4 E CB -0.119 29.579 29.700 -0.003 0.000 0.812 4 E HN 0.498 nan 8.360 nan 0.000 0.492 5 K N 1.016 121.410 120.400 -0.009 0.000 2.103 5 K HA -0.018 4.303 4.320 0.001 0.000 0.204 5 K C 2.231 178.819 176.600 -0.020 0.000 1.052 5 K CA 1.042 57.322 56.287 -0.011 0.000 0.945 5 K CB -0.202 32.302 32.500 0.007 0.000 0.722 5 K HN 0.220 nan 8.250 nan 0.000 0.443 6 G N 1.552 110.354 108.800 0.003 0.000 2.421 6 G HA2 -0.303 3.657 3.960 0.001 0.000 0.216 6 G HA3 -0.303 3.657 3.960 0.001 0.000 0.216 6 G C 1.400 176.205 174.900 -0.159 0.000 1.171 6 G CA 0.856 45.977 45.100 0.036 0.000 0.775 6 G HN 0.217 nan 8.290 nan 0.000 0.543 7 K N 0.337 120.466 120.400 -0.452 0.000 2.063 7 K HA -0.112 4.208 4.320 0.001 0.000 0.208 7 K C 2.457 178.839 176.600 -0.363 0.000 1.048 7 K CA 1.520 57.242 56.287 -0.942 0.000 0.928 7 K CB -0.179 31.883 32.500 -0.730 0.000 0.713 7 K HN 0.240 nan 8.250 nan 0.000 0.442 8 K N 0.563 120.855 120.400 -0.181 0.000 2.026 8 K HA -0.132 4.189 4.320 0.001 0.000 0.208 8 K C 2.088 178.661 176.600 -0.045 0.000 1.048 8 K CA 1.582 57.819 56.287 -0.084 0.000 0.929 8 K CB -0.128 32.342 32.500 -0.051 0.000 0.713 8 K HN 0.147 nan 8.250 nan 0.000 0.439 9 I N 0.379 120.935 120.570 -0.023 0.000 2.208 9 I HA -0.304 3.866 4.170 0.001 0.000 0.245 9 I C 2.192 178.320 176.117 0.019 0.000 1.097 9 I CA 1.233 62.544 61.300 0.018 0.000 1.363 9 I CB -0.305 37.725 38.000 0.050 0.000 1.051 9 I HN 0.148 nan 8.210 nan 0.000 0.413 10 F N 1.091 120.980 119.950 -0.102 0.000 2.046 10 F HA -0.275 4.252 4.527 0.001 0.000 0.297 10 F C 2.489 178.255 175.800 -0.057 0.000 1.123 10 F CA 1.956 59.913 58.000 -0.072 0.000 1.199 10 F CB -0.478 38.497 39.000 -0.042 0.000 0.972 10 F HN -0.245 nan 8.300 nan 0.000 0.474 11 V N 0.526 120.446 119.914 0.010 0.000 2.278 11 V HA -0.411 3.709 4.120 0.001 0.000 0.251 11 V C 2.316 178.343 176.094 -0.111 0.000 1.062 11 V CA 2.558 64.837 62.300 -0.036 0.000 1.038 11 V CB -0.823 31.003 31.823 0.005 0.000 0.646 11 V HN 0.488 nan 8.190 nan 0.000 0.447 12 Q N -1.001 118.750 119.800 -0.082 0.000 2.123 12 Q HA -0.148 4.192 4.340 0.001 0.000 0.199 12 Q C 2.024 177.988 176.000 -0.060 0.000 0.966 12 Q CA 1.270 57.040 55.803 -0.055 0.000 0.845 12 Q CB -0.001 28.724 28.738 -0.022 0.000 0.907 12 Q HN 0.597 nan 8.270 nan 0.000 0.439 13 K N -1.678 118.658 120.400 -0.105 0.000 2.425 13 K HA 0.151 4.471 4.320 0.001 0.000 0.201 13 K C 1.348 177.791 176.600 -0.261 0.000 1.128 13 K CA 0.128 56.378 56.287 -0.061 0.000 1.000 13 K CB 0.981 33.542 32.500 0.102 0.000 0.961 13 K HN 0.096 nan 8.250 nan 0.000 0.555 14 C N -0.263 118.740 119.300 -0.494 0.000 3.123 14 C HA 0.328 4.789 4.460 0.001 0.000 0.399 14 C C 2.460 177.078 174.990 -0.619 0.000 1.320 14 C CA -0.128 58.512 59.018 -0.630 0.000 1.949 14 C CB 0.132 27.332 27.740 -0.900 0.000 2.692 14 C HN 0.426 nan 8.230 nan 0.000 0.623 15 A N 0.917 123.284 122.820 -0.756 0.000 2.084 15 A HA -0.296 4.025 4.320 0.001 0.000 0.221 15 A C 2.179 179.666 177.584 -0.160 0.000 1.161 15 A CA 1.950 53.764 52.037 -0.372 0.000 0.653 15 A CB -0.746 18.136 19.000 -0.197 0.000 0.802 15 A HN 0.747 nan 8.150 nan 0.000 0.457 16 Q N -1.282 118.422 119.800 -0.160 0.000 2.224 16 Q HA -0.140 4.200 4.340 0.001 0.000 0.203 16 Q C 0.947 176.881 176.000 -0.109 0.000 0.970 16 Q CA 1.695 57.440 55.803 -0.098 0.000 0.865 16 Q CB -0.137 28.554 28.738 -0.078 0.000 0.922 16 Q HN 0.712 nan 8.270 nan 0.000 0.445 17 C N -0.081 119.114 119.300 -0.176 0.000 3.785 17 C HA 0.432 4.892 4.460 0.001 0.000 0.312 17 C C -0.203 174.506 174.990 -0.468 0.000 1.566 17 C CA -0.729 58.116 59.018 -0.288 0.000 1.837 17 C CB -0.400 27.136 27.740 -0.339 0.000 2.826 17 C HN 0.356 nan 8.230 nan 0.000 0.667 18 H N -0.351 118.683 119.070 -0.061 0.000 2.980 18 H HA 0.463 5.019 4.556 0.001 0.000 0.367 18 H C -0.892 174.533 175.328 0.162 0.000 1.206 18 H CA 0.068 56.132 56.048 0.026 0.000 1.126 18 H CB 1.989 31.795 29.762 0.074 0.000 1.838 18 H HN -0.053 nan 8.280 nan 0.000 0.552 19 T N 1.204 115.955 114.554 0.328 0.000 2.885 19 T HA 0.288 4.638 4.350 0.001 0.000 0.285 19 T C 1.221 176.053 174.700 0.221 0.000 1.019 19 T CA -0.476 61.782 62.100 0.263 0.000 1.010 19 T CB 1.561 70.531 68.868 0.170 0.000 1.022 19 T HN 0.509 nan 8.240 nan 0.000 0.466 20 V N -0.896 119.096 119.914 0.131 0.000 3.612 20 V HA 0.342 4.462 4.120 0.001 0.000 0.268 20 V C 0.696 176.841 176.094 0.085 0.000 1.365 20 V CA -0.258 62.047 62.300 0.009 0.000 1.044 20 V CB 0.093 31.768 31.823 -0.247 0.000 0.820 20 V HN 0.765 nan 8.190 nan 0.000 0.444 21 E N 1.724 121.977 120.200 0.088 0.000 2.349 21 E HA 0.216 4.566 4.350 0.001 0.000 0.262 21 E C -0.243 176.366 176.600 0.014 0.000 1.088 21 E CA -0.798 55.651 56.400 0.081 0.000 0.899 21 E CB 0.886 30.606 29.700 0.035 0.000 1.044 21 E HN 0.432 nan 8.360 nan 0.000 0.420 22 K N 0.302 120.588 120.400 -0.190 0.000 2.491 22 K HA 0.070 4.390 4.320 0.001 0.000 0.279 22 K C 0.805 177.305 176.600 -0.167 0.000 1.026 22 K CA 1.192 57.228 56.287 -0.418 0.000 1.070 22 K CB -0.377 31.791 32.500 -0.554 0.000 0.887 22 K HN 0.816 nan 8.250 nan 0.000 0.481 23 G N 2.837 111.566 108.800 -0.120 0.000 2.180 23 G HA2 -0.278 3.683 3.960 0.001 0.000 0.263 23 G HA3 -0.278 3.683 3.960 0.001 0.000 0.263 23 G C 0.448 175.318 174.900 -0.050 0.000 0.989 23 G CA 0.304 45.363 45.100 -0.069 0.000 0.692 23 G HN 0.897 nan 8.290 nan 0.000 0.526 24 G N -0.250 108.537 108.800 -0.021 0.000 2.569 24 G HA2 0.542 4.503 3.960 0.001 0.000 0.249 24 G HA3 0.542 4.503 3.960 0.001 0.000 0.249 24 G C 0.496 175.387 174.900 -0.015 0.000 1.216 24 G CA 0.094 45.197 45.100 0.006 0.000 0.845 24 G HN 0.958 nan 8.290 nan 0.000 0.568 25 K N -0.089 120.305 120.400 -0.011 0.000 2.180 25 K HA 0.220 4.541 4.320 0.001 0.000 0.251 25 K C -0.758 175.885 176.600 0.072 0.000 1.014 25 K CA -0.574 55.688 56.287 -0.042 0.000 0.913 25 K CB 0.555 33.052 32.500 -0.004 0.000 1.008 25 K HN 0.405 nan 8.250 nan 0.000 0.490 26 H N 1.421 120.527 119.070 0.060 0.000 2.620 26 H HA 0.242 4.799 4.556 0.001 0.000 0.313 26 H C -0.168 175.192 175.328 0.054 0.000 1.075 26 H CA -0.482 55.604 56.048 0.064 0.000 1.397 26 H CB 1.158 31.034 29.762 0.190 0.000 1.446 26 H HN 0.564 nan 8.280 nan 0.000 0.493 27 K N 1.009 121.478 120.400 0.115 0.000 2.660 27 K HA 0.193 4.514 4.320 0.001 0.000 0.262 27 K C 1.501 178.131 176.600 0.050 0.000 0.981 27 K CA -0.398 55.917 56.287 0.046 0.000 1.532 27 K CB 0.294 32.788 32.500 -0.010 0.000 2.490 27 K HN 0.317 nan 8.250 nan 0.000 0.886 28 T N 0.513 115.055 114.554 -0.020 0.000 2.746 28 T HA -0.057 4.293 4.350 0.001 0.000 0.267 28 T C 0.877 175.583 174.700 0.010 0.000 1.039 28 T CA 1.292 63.401 62.100 0.015 0.000 1.142 28 T CB -0.236 68.612 68.868 -0.033 0.000 0.866 28 T HN 0.570 nan 8.240 nan 0.000 0.444 29 G N 1.935 110.551 108.800 -0.307 0.000 2.471 29 G HA2 0.573 4.533 3.960 0.001 0.000 0.332 29 G HA3 0.573 4.533 3.960 0.001 0.000 0.332 29 G C -2.903 171.532 174.900 -0.774 0.000 1.176 29 G CA -1.660 43.041 45.100 -0.664 0.000 0.949 29 G HN -0.008 nan 8.290 nan 0.000 0.488 30 P HA 0.022 nan 4.420 nan 0.000 0.272 30 P C -0.215 177.031 177.300 -0.091 0.000 1.230 30 P CA -0.557 61.974 63.100 -0.949 0.000 0.788 30 P CB 0.908 31.873 31.700 -1.225 0.000 0.949 31 N N 1.804 120.609 118.700 0.174 0.000 2.479 31 N HA 0.013 4.753 4.740 0.001 0.000 0.257 31 N C 0.414 176.015 175.510 0.152 0.000 1.232 31 N CA 0.071 53.282 53.050 0.269 0.000 0.920 31 N CB 0.327 39.011 38.487 0.327 0.000 1.105 31 N HN 0.339 nan 8.380 nan 0.000 0.444 32 L N 1.532 122.819 121.223 0.107 0.000 2.640 32 L HA 0.117 4.458 4.340 0.001 0.000 0.230 32 L C 0.569 177.454 176.870 0.024 0.000 1.123 32 L CA -0.397 54.446 54.840 0.004 0.000 0.900 32 L CB -0.619 41.379 42.059 -0.101 0.000 1.146 32 L HN 0.620 nan 8.230 nan 0.000 0.484 33 H N 0.772 119.853 119.070 0.018 0.000 3.034 33 H HA 0.198 4.754 4.556 0.001 0.000 0.324 33 H C 1.254 176.603 175.328 0.035 0.000 1.015 33 H CA 1.221 57.274 56.048 0.009 0.000 1.429 33 H CB 0.599 30.369 29.762 0.013 0.000 1.429 33 H HN 0.285 nan 8.280 nan 0.000 0.585 34 G N 3.811 112.444 108.800 -0.279 0.000 2.147 34 G HA2 -0.327 3.633 3.960 0.001 0.000 0.244 34 G HA3 -0.327 3.633 3.960 0.001 0.000 0.244 34 G C 0.972 175.886 174.900 0.023 0.000 1.005 34 G CA 0.459 45.519 45.100 -0.067 0.000 0.713 34 G HN 0.624 nan 8.290 nan 0.000 0.515 35 L N -0.223 121.001 121.223 0.003 0.000 1.970 35 L HA 0.276 4.617 4.340 0.001 0.000 0.212 35 L C 1.662 178.563 176.870 0.051 0.000 1.071 35 L CA 1.556 56.387 54.840 -0.016 0.000 0.751 35 L CB -0.602 41.327 42.059 -0.217 0.000 0.889 35 L HN 0.260 nan 8.230 nan 0.000 0.432 36 F N 0.528 120.467 119.950 -0.018 0.000 2.571 36 F HA 0.316 4.844 4.527 0.001 0.000 0.390 36 F C 1.570 177.388 175.800 0.030 0.000 1.043 36 F CA 1.194 59.203 58.000 0.015 0.000 1.164 36 F CB -0.138 38.833 39.000 -0.049 0.000 1.049 36 F HN 0.335 nan 8.300 nan 0.000 0.552 37 G N 2.616 111.520 108.800 0.173 0.000 2.194 37 G HA2 -0.283 3.677 3.960 0.001 0.000 0.236 37 G HA3 -0.283 3.677 3.960 0.001 0.000 0.236 37 G C 0.350 175.288 174.900 0.062 0.000 0.987 37 G CA -0.205 44.959 45.100 0.106 0.000 0.635 37 G HN 0.636 nan 8.290 nan 0.000 0.520 38 R N 0.664 121.211 120.500 0.078 0.000 2.598 38 R HA 0.585 4.925 4.340 0.001 0.000 0.279 38 R C 0.301 176.595 176.300 -0.010 0.000 0.984 38 R CA -0.811 55.321 56.100 0.052 0.000 0.999 38 R CB 0.562 30.920 30.300 0.096 0.000 1.114 38 R HN -0.002 nan 8.270 nan 0.000 0.493 39 K N 0.985 121.338 120.400 -0.078 0.000 2.120 39 K HA 0.105 4.426 4.320 0.001 0.000 0.245 39 K C -0.143 176.322 176.600 -0.226 0.000 1.024 39 K CA -0.130 56.032 56.287 -0.208 0.000 0.906 39 K CB 0.829 33.224 32.500 -0.174 0.000 1.051 39 K HN 0.791 nan 8.250 nan 0.000 0.491 40 T N -2.368 111.946 114.554 -0.399 0.000 2.930 40 T HA 0.273 4.623 4.350 0.001 0.000 0.306 40 T C 0.963 175.469 174.700 -0.324 0.000 1.045 40 T CA 0.128 62.016 62.100 -0.353 0.000 1.134 40 T CB 0.437 69.008 68.868 -0.495 0.000 0.961 40 T HN 0.753 nan 8.240 nan 0.000 0.545 41 G N 2.419 110.912 108.800 -0.511 0.000 2.295 41 G HA2 -0.197 3.763 3.960 0.001 0.000 0.287 41 G HA3 -0.197 3.763 3.960 0.001 0.000 0.287 41 G C 0.396 174.843 174.900 -0.754 0.000 1.055 41 G CA 0.102 44.405 45.100 -1.328 0.000 0.922 41 G HN 0.757 nan 8.290 nan 0.000 0.503 42 Q N -1.208 118.430 119.800 -0.271 0.000 2.155 42 Q HA 0.479 4.820 4.340 0.001 0.000 0.220 42 Q C 1.056 177.176 176.000 0.201 0.000 0.819 42 Q CA 0.530 56.347 55.803 0.024 0.000 1.032 42 Q CB 0.999 29.741 28.738 0.007 0.000 1.151 42 Q HN 0.988 nan 8.270 nan 0.000 0.487 43 A N 3.330 126.389 122.820 0.399 0.000 2.354 43 A HA 0.455 4.776 4.320 0.001 0.000 0.281 43 A C -2.088 175.716 177.584 0.367 0.000 1.174 43 A CA -1.043 51.202 52.037 0.346 0.000 0.828 43 A CB -0.028 19.112 19.000 0.232 0.000 1.099 43 A HN -0.054 nan 8.150 nan 0.000 0.516 44 P HA 0.301 nan 4.420 nan 0.000 0.271 44 P C 0.870 178.381 177.300 0.352 0.000 1.216 44 P CA 1.217 64.475 63.100 0.264 0.000 0.771 44 P CB 1.103 32.912 31.700 0.182 0.000 0.864 45 G N 1.790 110.764 108.800 0.289 0.000 2.195 45 G HA2 -0.251 3.709 3.960 0.001 0.000 0.246 45 G HA3 -0.251 3.709 3.960 0.001 0.000 0.246 45 G C -0.345 174.780 174.900 0.375 0.000 0.984 45 G CA -0.233 45.047 45.100 0.299 0.000 0.633 45 G HN 0.553 nan 8.290 nan 0.000 0.525 46 F N 2.592 122.597 119.950 0.092 0.000 2.450 46 F HA 0.671 5.199 4.527 0.000 0.000 0.332 46 F C 0.299 175.999 175.800 -0.167 0.000 1.093 46 F CA -0.308 57.564 58.000 -0.212 0.000 1.003 46 F CB 1.890 40.408 39.000 -0.803 0.000 1.151 46 F HN -0.014 nan 8.300 nan 0.000 0.474 47 T N 5.828 119.858 114.554 -0.872 0.000 2.738 47 T HA 0.318 4.668 4.350 0.001 0.000 0.298 47 T C -0.829 173.487 174.700 -0.640 0.000 0.962 47 T CA -0.088 61.712 62.100 -0.499 0.000 0.972 47 T CB -0.202 68.468 68.868 -0.331 0.000 0.928 47 T HN 0.373 nan 8.240 nan 0.000 0.474 48 Y N 1.649 121.889 120.300 -0.101 0.000 2.432 48 Y HA 0.428 4.978 4.550 0.001 0.000 0.322 48 Y C 1.709 177.636 175.900 0.044 0.000 1.246 48 Y CA -0.976 57.188 58.100 0.106 0.000 1.268 48 Y CB 0.757 39.340 38.460 0.205 0.000 1.276 48 Y HN 0.623 nan 8.280 nan 0.000 0.499 49 T N -2.295 112.431 114.554 0.287 0.000 2.856 49 T HA 0.007 4.358 4.350 0.001 0.000 0.306 49 T C 0.617 175.403 174.700 0.142 0.000 1.062 49 T CA -0.583 61.616 62.100 0.164 0.000 1.083 49 T CB 0.634 69.594 68.868 0.154 0.000 0.984 49 T HN 0.580 nan 8.240 nan 0.000 0.542 50 D N 1.146 121.595 120.400 0.082 0.000 2.178 50 D HA -0.050 4.590 4.640 0.001 0.000 0.202 50 D C 2.331 178.652 176.300 0.034 0.000 0.974 50 D CA 1.424 55.453 54.000 0.048 0.000 0.841 50 D CB -0.564 40.252 40.800 0.026 0.000 0.953 50 D HN 0.764 nan 8.370 nan 0.000 0.478 51 A N 0.992 123.842 122.820 0.050 0.000 1.908 51 A HA -0.237 4.083 4.320 0.001 0.000 0.218 51 A C 2.019 179.620 177.584 0.029 0.000 1.181 51 A CA 1.799 53.857 52.037 0.035 0.000 0.627 51 A CB -0.873 18.163 19.000 0.060 0.000 0.818 51 A HN 0.274 nan 8.150 nan 0.000 0.445 52 N N -1.111 117.640 118.700 0.085 0.000 2.216 52 N HA -0.119 4.622 4.740 0.001 0.000 0.183 52 N C 1.875 177.333 175.510 -0.086 0.000 1.017 52 N CA 1.194 54.285 53.050 0.069 0.000 0.861 52 N CB -0.135 38.500 38.487 0.247 0.000 0.986 52 N HN 0.486 nan 8.380 nan 0.000 0.428 53 K N 0.266 120.624 120.400 -0.071 0.000 2.057 53 K HA -0.044 4.276 4.320 0.001 0.000 0.206 53 K C 0.941 177.463 176.600 -0.130 0.000 1.050 53 K CA 1.147 57.349 56.287 -0.142 0.000 0.935 53 K CB 0.118 32.588 32.500 -0.051 0.000 0.715 53 K HN 0.224 nan 8.250 nan 0.000 0.439 54 N N 0.863 119.507 118.700 -0.093 0.000 2.463 54 N HA -0.090 4.650 4.740 0.001 0.000 0.181 54 N C 1.232 176.666 175.510 -0.127 0.000 1.078 54 N CA 0.548 53.543 53.050 -0.093 0.000 0.902 54 N CB 0.092 38.543 38.487 -0.059 0.000 0.970 54 N HN 0.107 nan 8.380 nan 0.000 0.451 55 K N 1.092 121.398 120.400 -0.158 0.000 2.077 55 K HA -0.168 4.153 4.320 0.001 0.000 0.213 55 K C 1.036 177.493 176.600 -0.239 0.000 1.051 55 K CA 1.870 58.025 56.287 -0.219 0.000 0.929 55 K CB -0.692 31.639 32.500 -0.282 0.000 0.715 55 K HN 0.212 nan 8.250 nan 0.000 0.451 56 G N -0.147 108.506 108.800 -0.244 0.000 2.160 56 G HA2 -0.266 3.695 3.960 0.001 0.000 0.251 56 G HA3 -0.266 3.695 3.960 0.001 0.000 0.251 56 G C 0.139 174.898 174.900 -0.236 0.000 1.008 56 G CA 0.508 45.477 45.100 -0.217 0.000 0.724 56 G HN 0.609 nan 8.290 nan 0.000 0.514 57 I N -2.821 117.554 120.570 -0.326 0.000 2.947 57 I HA 0.906 5.077 4.170 0.001 0.000 0.314 57 I C 0.227 176.103 176.117 -0.401 0.000 1.028 57 I CA -1.198 59.914 61.300 -0.313 0.000 1.077 57 I CB 1.559 39.387 38.000 -0.286 0.000 1.274 57 I HN -0.056 nan 8.210 nan 0.000 0.485 58 T N 2.633 117.006 114.554 -0.302 0.000 2.795 58 T HA 0.364 4.714 4.350 0.001 0.000 0.282 58 T C -1.093 173.478 174.700 -0.215 0.000 0.980 58 T CA 0.128 62.089 62.100 -0.232 0.000 1.012 58 T CB 0.248 69.061 68.868 -0.091 0.000 0.936 58 T HN 0.473 nan 8.240 nan 0.000 0.457 59 W N 4.471 125.686 121.300 -0.141 0.000 2.311 59 W HA 0.449 5.110 4.660 0.001 0.000 0.310 59 W C 0.842 177.210 176.519 -0.251 0.000 1.274 59 W CA -0.593 56.607 57.345 -0.242 0.000 1.215 59 W CB 0.578 29.821 29.460 -0.362 0.000 1.227 59 W HN 0.581 nan 8.180 nan 0.000 0.523 60 K N 0.220 120.650 120.400 0.049 0.000 2.507 60 K HA 0.369 4.689 4.320 0.001 0.000 0.284 60 K C 0.170 176.807 176.600 0.061 0.000 1.038 60 K CA -0.855 55.471 56.287 0.065 0.000 0.903 60 K CB 1.242 33.814 32.500 0.120 0.000 1.531 60 K HN 0.370 nan 8.250 nan 0.000 0.430 61 E N 0.511 120.830 120.200 0.199 0.000 2.118 61 E HA -0.191 4.159 4.350 0.001 0.000 0.195 61 E C 1.263 177.915 176.600 0.086 0.000 0.992 61 E CA 1.408 57.905 56.400 0.162 0.000 0.804 61 E CB 0.066 29.870 29.700 0.173 0.000 0.741 61 E HN 0.410 nan 8.360 nan 0.000 0.458 62 E N -0.223 120.024 120.200 0.079 0.000 2.152 62 E HA -0.095 4.256 4.350 0.001 0.000 0.192 62 E C 2.301 178.929 176.600 0.046 0.000 0.983 62 E CA 1.559 57.992 56.400 0.056 0.000 0.818 62 E CB -0.291 29.440 29.700 0.052 0.000 0.758 62 E HN 0.429 nan 8.360 nan 0.000 0.467 63 T N -1.240 113.359 114.554 0.075 0.000 2.942 63 T HA 0.043 4.393 4.350 0.001 0.000 0.265 63 T C 2.189 176.954 174.700 0.109 0.000 1.062 63 T CA 0.363 62.514 62.100 0.083 0.000 1.139 63 T CB -0.323 68.618 68.868 0.121 0.000 0.883 63 T HN 0.028 nan 8.240 nan 0.000 0.468 64 L N -0.131 121.175 121.223 0.139 0.000 2.056 64 L HA -0.011 4.329 4.340 0.001 0.000 0.207 64 L C 3.052 179.950 176.870 0.046 0.000 1.078 64 L CA 1.075 55.945 54.840 0.049 0.000 0.749 64 L CB -0.549 41.429 42.059 -0.134 0.000 0.901 64 L HN 0.211 nan 8.230 nan 0.000 0.433 65 M N -0.473 119.142 119.600 0.025 0.000 2.108 65 M HA -0.270 4.211 4.480 0.001 0.000 0.261 65 M C 2.212 178.502 176.300 -0.017 0.000 1.066 65 M CA 1.855 57.165 55.300 0.016 0.000 1.107 65 M CB -0.887 31.727 32.600 0.023 0.000 1.356 65 M HN 0.334 nan 8.290 nan 0.000 0.406 66 E N -0.706 119.448 120.200 -0.077 0.000 2.072 66 E HA -0.216 4.134 4.350 0.001 0.000 0.190 66 E C 2.071 178.554 176.600 -0.195 0.000 0.982 66 E CA 0.875 57.187 56.400 -0.146 0.000 0.803 66 E CB -0.321 29.256 29.700 -0.205 0.000 0.755 66 E HN 0.472 nan 8.360 nan 0.000 0.453 67 Y N 1.411 121.440 120.300 -0.451 0.000 2.070 67 Y HA -0.242 4.308 4.550 0.000 0.000 0.280 67 Y C 2.010 177.895 175.900 -0.025 0.000 1.148 67 Y CA 2.063 60.016 58.100 -0.246 0.000 1.125 67 Y CB -0.277 38.144 38.460 -0.064 0.000 0.975 67 Y HN 0.026 nan 8.280 nan 0.000 0.492 68 L N 0.547 121.722 121.223 -0.080 0.000 2.261 68 L HA -0.229 4.112 4.340 0.001 0.000 0.216 68 L C 2.489 179.341 176.870 -0.030 0.000 1.114 68 L CA 1.706 56.494 54.840 -0.087 0.000 0.777 68 L CB -0.552 41.519 42.059 0.021 0.000 0.910 68 L HN 0.460 nan 8.230 nan 0.000 0.440 69 E N 0.289 120.465 120.200 -0.040 0.000 2.112 69 E HA -0.153 4.197 4.350 0.001 0.000 0.190 69 E C 0.549 177.124 176.600 -0.041 0.000 0.979 69 E CA 0.568 56.955 56.400 -0.023 0.000 0.814 69 E CB 0.407 30.099 29.700 -0.014 0.000 0.762 69 E HN 0.268 nan 8.360 nan 0.000 0.460 70 N N -0.361 118.308 118.700 -0.052 0.000 2.751 70 N HA 0.104 4.844 4.740 0.001 0.000 0.238 70 N C -2.403 173.089 175.510 -0.030 0.000 1.351 70 N CA -1.462 51.567 53.050 -0.035 0.000 0.751 70 N CB 1.409 39.897 38.487 0.001 0.000 1.342 70 N HN -0.138 nan 8.380 nan 0.000 0.540 71 P HA -0.191 nan 4.420 nan 0.000 0.216 71 P C 0.856 178.213 177.300 0.096 0.000 1.157 71 P CA 1.423 64.397 63.100 -0.211 0.000 0.880 71 P CB 0.436 31.960 31.700 -0.293 0.000 0.791 72 K N -0.098 120.353 120.400 0.085 0.000 2.283 72 K HA -0.099 4.221 4.320 0.001 0.000 0.202 72 K C 1.988 178.662 176.600 0.123 0.000 1.048 72 K CA 1.025 57.379 56.287 0.112 0.000 0.948 72 K CB -0.579 31.965 32.500 0.073 0.000 0.742 72 K HN 0.116 nan 8.250 nan 0.000 0.458 73 K N 0.367 120.842 120.400 0.125 0.000 2.062 73 K HA -0.089 4.231 4.320 0.001 0.000 0.205 73 K C 1.988 178.714 176.600 0.208 0.000 1.051 73 K CA 0.987 57.354 56.287 0.134 0.000 0.941 73 K CB -0.446 32.124 32.500 0.115 0.000 0.719 73 K HN 0.058 nan 8.250 nan 0.000 0.440 74 Y N 0.018 120.394 120.300 0.127 0.000 2.286 74 Y HA 0.235 4.785 4.550 0.000 0.000 0.293 74 Y C 0.229 176.234 175.900 0.177 0.000 1.124 74 Y CA 1.042 59.250 58.100 0.179 0.000 1.178 74 Y CB 0.454 39.105 38.460 0.319 0.000 1.010 74 Y HN -0.081 nan 8.280 nan 0.000 0.536 75 I N 2.067 122.818 120.570 0.302 0.000 2.750 75 I HA 0.254 4.424 4.170 0.001 0.000 0.279 75 I C -2.627 173.586 176.117 0.160 0.000 1.206 75 I CA -2.062 59.359 61.300 0.201 0.000 1.101 75 I CB 1.132 39.322 38.000 0.315 0.000 1.431 75 I HN -0.119 nan 8.210 nan 0.000 0.551 76 P HA 0.113 nan 4.420 nan 0.000 0.264 76 P C 0.981 178.322 177.300 0.069 0.000 1.229 76 P CA 0.735 63.878 63.100 0.071 0.000 0.780 76 P CB 0.546 32.270 31.700 0.040 0.000 0.808 77 G N 1.614 110.461 108.800 0.078 0.000 2.159 77 G HA2 -0.226 3.735 3.960 0.001 0.000 0.227 77 G HA3 -0.226 3.735 3.960 0.001 0.000 0.227 77 G C 0.474 175.438 174.900 0.107 0.000 0.986 77 G CA 0.047 45.193 45.100 0.077 0.000 0.651 77 G HN 0.725 nan 8.290 nan 0.000 0.523 78 T N 0.288 114.927 114.554 0.141 0.000 2.903 78 T HA 0.404 4.754 4.350 0.001 0.000 0.314 78 T C 1.674 176.472 174.700 0.162 0.000 1.078 78 T CA 1.138 63.351 62.100 0.189 0.000 1.114 78 T CB 0.415 69.439 68.868 0.260 0.000 0.987 78 T HN 0.645 nan 8.240 nan 0.000 0.548 79 K N 3.395 123.904 120.400 0.182 0.000 2.372 79 K HA 0.250 4.570 4.320 0.001 0.000 0.200 79 K C 0.788 177.475 176.600 0.145 0.000 1.022 79 K CA -0.256 56.117 56.287 0.143 0.000 1.125 79 K CB 0.081 32.660 32.500 0.132 0.000 0.855 79 K HN 0.545 nan 8.250 nan 0.000 0.524 80 M N 2.753 122.460 119.600 0.177 0.000 2.193 80 M HA 0.181 4.661 4.480 0.001 0.000 0.342 80 M C -1.144 175.250 176.300 0.156 0.000 1.413 80 M CA -0.346 55.056 55.300 0.170 0.000 1.191 80 M CB 0.417 33.153 32.600 0.227 0.000 1.633 80 M HN 0.033 nan 8.290 nan 0.000 0.458 81 I N 7.470 128.122 120.570 0.136 0.000 2.330 81 I HA 0.376 4.547 4.170 0.001 0.000 0.286 81 I C -1.105 175.125 176.117 0.189 0.000 1.025 81 I CA -0.200 61.173 61.300 0.121 0.000 1.197 81 I CB 0.025 38.072 38.000 0.077 0.000 1.358 81 I HN 0.720 nan 8.210 nan 0.000 0.467 82 F N 4.725 124.667 119.950 -0.012 0.000 2.622 82 F HA 0.559 5.086 4.527 0.001 0.000 0.318 82 F C 0.517 176.290 175.800 -0.045 0.000 1.135 82 F CA -0.601 57.380 58.000 -0.031 0.000 1.015 82 F CB 1.785 40.764 39.000 -0.035 0.000 1.275 82 F HN 0.398 nan 8.300 nan 0.000 0.457 83 A N 3.700 126.102 122.820 -0.697 0.000 1.969 83 A HA 0.515 4.835 4.320 0.001 0.000 0.218 83 A C 1.247 178.523 177.584 -0.514 0.000 1.169 83 A CA 1.323 53.058 52.037 -0.503 0.000 0.635 83 A CB -1.153 17.595 19.000 -0.419 0.000 0.810 83 A HN 2.161 nan 8.150 nan 0.000 0.445 84 G N -2.072 106.196 108.800 -0.887 0.000 2.408 84 G HA2 0.118 4.079 3.960 0.001 0.000 0.682 84 G HA3 0.118 4.079 3.960 0.001 0.000 0.682 84 G C -0.848 173.955 174.900 -0.162 0.000 1.303 84 G CA -0.447 44.514 45.100 -0.231 0.000 0.966 84 G HN 0.542 nan 8.290 nan 0.000 0.560 85 I N 1.743 122.337 120.570 0.040 0.000 2.382 85 I HA 0.293 4.463 4.170 0.001 0.000 0.285 85 I C 1.599 177.718 176.117 0.004 0.000 1.007 85 I CA -0.673 60.654 61.300 0.046 0.000 1.142 85 I CB 1.678 39.751 38.000 0.121 0.000 1.289 85 I HN 0.861 nan 8.210 nan 0.000 0.453 86 K N 6.432 126.819 120.400 -0.021 0.000 1.991 86 K HA -0.049 4.271 4.320 0.001 0.000 0.212 86 K C 0.222 176.820 176.600 -0.003 0.000 1.049 86 K CA 0.942 57.218 56.287 -0.019 0.000 0.932 86 K CB -0.073 32.410 32.500 -0.028 0.000 0.717 86 K HN 0.291 nan 8.250 nan 0.000 0.441 87 K N 2.013 122.415 120.400 0.004 0.000 2.412 87 K HA -0.008 4.312 4.320 0.001 0.000 0.281 87 K C 0.734 177.344 176.600 0.018 0.000 1.027 87 K CA 0.166 56.459 56.287 0.010 0.000 0.989 87 K CB 1.409 33.916 32.500 0.011 0.000 0.935 87 K HN 0.233 nan 8.250 nan 0.000 0.475 88 K N 1.874 122.283 120.400 0.017 0.000 2.025 88 K HA -0.167 4.153 4.320 0.001 0.000 0.207 88 K C 1.799 178.415 176.600 0.027 0.000 1.049 88 K CA 2.061 58.361 56.287 0.021 0.000 0.933 88 K CB -0.108 32.403 32.500 0.018 0.000 0.714 88 K HN 0.755 nan 8.250 nan 0.000 0.438 89 T N -1.112 113.456 114.554 0.024 0.000 2.803 89 T HA -0.139 4.212 4.350 0.001 0.000 0.269 89 T C 1.526 176.246 174.700 0.033 0.000 1.052 89 T CA 1.455 63.571 62.100 0.027 0.000 1.136 89 T CB -0.281 68.599 68.868 0.021 0.000 0.864 89 T HN 0.368 nan 8.240 nan 0.000 0.467 90 E N 0.976 121.197 120.200 0.034 0.000 2.072 90 E HA -0.054 4.296 4.350 0.001 0.000 0.191 90 E C 2.673 179.307 176.600 0.057 0.000 0.985 90 E CA 0.744 57.169 56.400 0.043 0.000 0.801 90 E CB -0.135 29.590 29.700 0.041 0.000 0.750 90 E HN 0.525 nan 8.360 nan 0.000 0.452 91 R N 0.926 121.457 120.500 0.053 0.000 2.092 91 R HA -0.122 4.219 4.340 0.001 0.000 0.231 91 R C 2.184 178.522 176.300 0.064 0.000 1.119 91 R CA 1.185 57.321 56.100 0.059 0.000 0.970 91 R CB -0.077 30.252 30.300 0.047 0.000 0.864 91 R HN 0.244 nan 8.270 nan 0.000 0.440 92 E N 0.359 120.592 120.200 0.055 0.000 2.072 92 E HA -0.170 4.181 4.350 0.001 0.000 0.191 92 E C 1.392 178.031 176.600 0.065 0.000 0.985 92 E CA 1.189 57.624 56.400 0.057 0.000 0.801 92 E CB -0.003 29.724 29.700 0.044 0.000 0.750 92 E HN 0.299 nan 8.360 nan 0.000 0.452 93 D N 0.929 121.366 120.400 0.063 0.000 2.084 93 D HA -0.154 4.486 4.640 0.001 0.000 0.194 93 D C 1.956 178.320 176.300 0.106 0.000 0.990 93 D CA 0.633 54.675 54.000 0.069 0.000 0.826 93 D CB -0.398 40.434 40.800 0.052 0.000 0.971 93 D HN 0.027 nan 8.370 nan 0.000 0.453 94 L N 0.774 122.065 121.223 0.114 0.000 2.042 94 L HA -0.136 4.205 4.340 0.001 0.000 0.210 94 L C 2.074 179.047 176.870 0.171 0.000 1.076 94 L CA 1.421 56.361 54.840 0.168 0.000 0.749 94 L CB -0.387 41.761 42.059 0.148 0.000 0.893 94 L HN 0.048 nan 8.230 nan 0.000 0.432 95 I N -0.586 120.065 120.570 0.134 0.000 2.226 95 I HA -0.281 3.890 4.170 0.001 0.000 0.245 95 I C 2.587 178.785 176.117 0.135 0.000 1.100 95 I CA 1.122 62.524 61.300 0.171 0.000 1.374 95 I CB -0.721 37.385 38.000 0.177 0.000 1.057 95 I HN 0.364 nan 8.210 nan 0.000 0.413 96 A N 0.308 123.179 122.820 0.085 0.000 1.933 96 A HA -0.274 4.046 4.320 0.001 0.000 0.218 96 A C 2.305 179.893 177.584 0.006 0.000 1.175 96 A CA 1.556 53.604 52.037 0.018 0.000 0.628 96 A CB -0.966 18.049 19.000 0.026 0.000 0.814 96 A HN 0.553 nan 8.150 nan 0.000 0.444 97 Y N 0.433 120.712 120.300 -0.036 0.000 2.145 97 Y HA -0.145 4.406 4.550 0.001 0.000 0.286 97 Y C 1.897 177.727 175.900 -0.117 0.000 1.145 97 Y CA 1.800 59.856 58.100 -0.072 0.000 1.148 97 Y CB -0.448 37.979 38.460 -0.054 0.000 0.981 97 Y HN 0.193 nan 8.280 nan 0.000 0.507 98 L N 0.519 121.597 121.223 -0.241 0.000 2.042 98 L HA -0.272 4.069 4.340 0.001 0.000 0.210 98 L C 2.678 179.398 176.870 -0.250 0.000 1.076 98 L CA 2.039 56.710 54.840 -0.282 0.000 0.749 98 L CB -0.583 41.501 42.059 0.042 0.000 0.893 98 L HN 0.190 nan 8.230 nan 0.000 0.432 99 K N -0.165 120.031 120.400 -0.340 0.000 2.063 99 K HA -0.232 4.089 4.320 0.001 0.000 0.208 99 K C 2.330 178.606 176.600 -0.539 0.000 1.048 99 K CA 1.290 57.053 56.287 -0.874 0.000 0.928 99 K CB 0.043 31.991 32.500 -0.920 0.000 0.713 99 K HN 0.051 nan 8.250 nan 0.000 0.442 100 K N 0.281 120.435 120.400 -0.410 0.000 1.973 100 K HA -0.090 4.230 4.320 0.001 0.000 0.210 100 K C 1.985 178.377 176.600 -0.347 0.000 1.045 100 K CA 1.568 57.664 56.287 -0.319 0.000 0.937 100 K CB -0.301 32.051 32.500 -0.246 0.000 0.721 100 K HN 0.185 nan 8.250 nan 0.000 0.438 101 A N 0.621 123.127 122.820 -0.523 0.000 1.969 101 A HA -0.108 4.212 4.320 0.001 0.000 0.218 101 A C 2.045 179.415 177.584 -0.357 0.000 1.169 101 A CA 2.268 54.010 52.037 -0.492 0.000 0.635 101 A CB -0.821 17.616 19.000 -0.938 0.000 0.810 101 A HN 0.626 nan 8.150 nan 0.000 0.445 102 T N -1.688 112.634 114.554 -0.387 0.000 3.088 102 T HA -0.046 4.304 4.350 0.001 0.000 0.259 102 T C 1.036 175.366 174.700 -0.615 0.000 1.122 102 T CA 1.077 62.948 62.100 -0.382 0.000 1.095 102 T CB -0.747 67.998 68.868 -0.205 0.000 0.930 102 T HN 0.823 nan 8.240 nan 0.000 0.508 103 N N -0.143 118.301 118.700 -0.426 0.000 2.220 103 N HA 0.305 5.045 4.740 0.001 0.000 0.195 103 N C -0.145 175.294 175.510 -0.117 0.000 1.123 103 N CA -0.497 52.346 53.050 -0.346 0.000 0.874 103 N CB 0.372 38.719 38.487 -0.233 0.000 0.995 103 N HN 0.437 nan 8.380 nan 0.000 0.498 104 E N 0.000 120.175 120.200 -0.041 0.000 2.725 104 E HA 0.000 4.350 4.350 0.001 0.000 0.291 104 E CA 0.000 56.437 56.400 0.061 0.000 0.976 104 E CB 0.000 29.776 29.700 0.126 0.000 0.812 104 E HN 0.000 nan 8.360 nan 0.000 0.440