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 1ir0_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKYTIVDKET CIACGACGAA APDIYDYDED GIAYVTLDDN QGIVEVPDIL DATA SEQUENCE IDDMMDAFEG CPTDSIKVAD EPFDGDPNKF E 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.176 177.300 -0.206 0.000 1.155 1 P CA 0.000 63.007 63.100 -0.155 0.000 0.800 1 P CB 0.000 31.630 31.700 -0.117 0.000 0.726 2 K N 1.182 121.384 120.400 -0.330 0.000 2.259 2 K HA 0.639 4.957 4.320 -0.003 0.000 0.252 2 K C -1.008 175.298 176.600 -0.489 0.000 0.936 2 K CA -0.431 55.702 56.287 -0.257 0.000 0.810 2 K CB 1.896 34.305 32.500 -0.153 0.000 1.143 2 K HN 0.521 nan 8.250 nan 0.000 0.427 3 Y N -0.702 119.647 120.300 0.083 0.000 2.536 3 Y HA 0.498 5.048 4.550 0.000 0.000 0.347 3 Y C 0.566 176.661 175.900 0.327 0.000 1.000 3 Y CA -0.691 57.529 58.100 0.202 0.000 1.051 3 Y CB 2.585 41.213 38.460 0.279 0.000 1.259 3 Y HN 0.503 nan 8.280 nan 0.000 0.468 4 T N 2.826 117.603 114.554 0.372 0.000 2.883 4 T HA 0.789 5.137 4.350 -0.003 0.000 0.301 4 T C -1.843 172.850 174.700 -0.013 0.000 1.158 4 T CA -0.488 61.730 62.100 0.196 0.000 1.007 4 T CB 1.212 70.180 68.868 0.168 0.000 1.186 4 T HN 0.668 nan 8.240 nan 0.000 0.499 5 I N 2.041 122.508 120.570 -0.171 0.000 2.947 5 I HA 0.622 4.790 4.170 -0.003 0.000 0.301 5 I C -1.642 174.423 176.117 -0.087 0.000 1.453 5 I CA -0.854 60.317 61.300 -0.215 0.000 0.984 5 I CB 2.049 39.706 38.000 -0.571 0.000 1.333 5 I HN 0.476 nan 8.210 nan 0.000 0.475 6 V N 4.093 124.006 119.914 -0.002 0.000 2.435 6 V HA 0.306 4.424 4.120 -0.003 0.000 0.290 6 V C -0.447 175.645 176.094 -0.002 0.000 1.030 6 V CA -0.453 61.863 62.300 0.027 0.000 0.881 6 V CB 1.482 33.359 31.823 0.089 0.000 0.983 6 V HN 0.602 nan 8.190 nan 0.000 0.445 7 D N 4.745 125.143 120.400 -0.004 0.000 2.344 7 D HA 0.112 4.750 4.640 -0.003 0.000 0.253 7 D C 1.104 177.416 176.300 0.020 0.000 1.255 7 D CA -0.252 53.751 54.000 0.005 0.000 0.894 7 D CB 1.052 41.859 40.800 0.011 0.000 1.067 7 D HN 0.370 nan 8.370 nan 0.000 0.492 8 K N 3.099 123.514 120.400 0.026 0.000 2.283 8 K HA -0.155 4.164 4.320 -0.003 0.000 0.202 8 K C 1.493 178.108 176.600 0.025 0.000 1.048 8 K CA 0.484 56.791 56.287 0.034 0.000 0.948 8 K CB 0.178 32.697 32.500 0.031 0.000 0.742 8 K HN 0.591 nan 8.250 nan 0.000 0.458 9 E N 1.012 121.223 120.200 0.018 0.000 2.152 9 E HA -0.114 4.234 4.350 -0.003 0.000 0.192 9 E C 1.316 177.924 176.600 0.013 0.000 0.983 9 E CA 1.474 57.882 56.400 0.014 0.000 0.818 9 E CB 0.265 29.971 29.700 0.011 0.000 0.758 9 E HN 0.377 nan 8.360 nan 0.000 0.467 10 T N -2.057 112.505 114.554 0.013 0.000 3.022 10 T HA 0.099 4.447 4.350 -0.003 0.000 0.250 10 T C 0.992 175.697 174.700 0.008 0.000 1.060 10 T CA -0.145 61.959 62.100 0.008 0.000 1.013 10 T CB -0.423 68.448 68.868 0.005 0.000 0.982 10 T HN 0.168 nan 8.240 nan 0.000 0.508 11 C N 3.474 122.784 119.300 0.017 0.000 2.596 11 C HA 0.403 4.861 4.460 -0.003 0.000 0.414 11 C C 1.743 176.746 174.990 0.023 0.000 1.396 11 C CA -0.807 58.226 59.018 0.024 0.000 1.698 11 C CB -1.388 26.382 27.740 0.050 0.000 2.572 11 C HN 0.708 nan 8.230 nan 0.000 0.604 12 I N 4.187 124.766 120.570 0.015 0.000 3.941 12 I HA 0.411 4.579 4.170 -0.003 0.000 0.335 12 I C 1.081 177.203 176.117 0.007 0.000 1.402 12 I CA 0.359 61.663 61.300 0.008 0.000 1.112 12 I CB -0.604 37.394 38.000 -0.004 0.000 1.043 12 I HN 0.907 nan 8.210 nan 0.000 0.395 13 A N 1.851 124.689 122.820 0.031 0.000 2.362 13 A HA -0.253 4.065 4.320 -0.003 0.000 0.290 13 A C 1.229 178.789 177.584 -0.040 0.000 1.441 13 A CA 0.907 52.954 52.037 0.017 0.000 0.743 13 A CB -2.305 16.694 19.000 -0.002 0.000 1.125 13 A HN 1.070 nan 8.150 nan 0.000 0.378 14 C N -1.493 117.799 119.300 -0.012 0.000 2.799 14 C HA 0.591 5.049 4.460 -0.003 0.000 0.267 14 C C 2.206 177.176 174.990 -0.033 0.000 1.257 14 C CA 0.637 59.639 59.018 -0.027 0.000 1.702 14 C CB -0.586 27.146 27.740 -0.013 0.000 1.934 14 C HN 2.688 nan 8.230 nan 0.000 0.594 15 G N 0.585 109.369 108.800 -0.027 0.000 2.199 15 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.254 15 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.254 15 G C 1.225 176.193 174.900 0.113 0.000 0.982 15 G CA 0.732 45.831 45.100 -0.002 0.000 0.632 15 G HN 1.305 nan 8.290 nan 0.000 0.529 16 A N 0.096 122.962 122.820 0.076 0.000 1.897 16 A HA 0.146 4.465 4.320 -0.003 0.000 0.215 16 A C 2.823 180.432 177.584 0.041 0.000 1.181 16 A CA 2.596 54.657 52.037 0.039 0.000 0.620 16 A CB -1.115 17.882 19.000 -0.006 0.000 0.821 16 A HN 1.679 nan 8.150 nan 0.000 0.443 17 C N -1.602 117.710 119.300 0.019 0.000 2.457 17 C HA 0.253 4.712 4.460 -0.003 0.000 0.278 17 C C 2.683 177.691 174.990 0.031 0.000 1.309 17 C CA 0.334 59.297 59.018 -0.091 0.000 1.735 17 C CB -1.585 25.928 27.740 -0.379 0.000 1.992 17 C HN 0.503 nan 8.230 nan 0.000 0.493 18 G N 0.812 109.665 108.800 0.089 0.000 2.422 18 G HA2 0.136 4.094 3.960 -0.003 0.000 0.218 18 G HA3 0.136 4.094 3.960 -0.003 0.000 0.218 18 G C 1.920 176.884 174.900 0.107 0.000 1.140 18 G CA 1.047 46.185 45.100 0.063 0.000 0.775 18 G HN 0.804 nan 8.290 nan 0.000 0.545 19 A N 1.020 123.912 122.820 0.120 0.000 1.897 19 A HA 0.393 4.711 4.320 -0.003 0.000 0.215 19 A C 2.750 180.370 177.584 0.060 0.000 1.181 19 A CA 1.972 54.057 52.037 0.081 0.000 0.620 19 A CB -0.593 18.448 19.000 0.067 0.000 0.821 19 A HN 0.654 nan 8.150 nan 0.000 0.443 20 A N -1.057 121.798 122.820 0.058 0.000 1.929 20 A HA 0.469 4.787 4.320 -0.003 0.000 0.216 20 A C 1.369 178.999 177.584 0.077 0.000 1.176 20 A CA 1.553 53.623 52.037 0.055 0.000 0.628 20 A CB -0.311 18.713 19.000 0.041 0.000 0.816 20 A HN 1.399 nan 8.150 nan 0.000 0.444 21 A N -0.985 121.903 122.820 0.113 0.000 3.422 21 A HA 0.548 4.866 4.320 -0.003 0.000 0.271 21 A C -1.857 175.776 177.584 0.082 0.000 1.104 21 A CA -0.474 51.638 52.037 0.126 0.000 0.899 21 A CB 0.400 19.546 19.000 0.244 0.000 1.309 21 A HN 0.143 nan 8.150 nan 0.000 0.580 22 P HA -0.120 nan 4.420 nan 0.000 0.225 22 P C 0.234 177.491 177.300 -0.071 0.000 1.148 22 P CA 1.049 64.139 63.100 -0.016 0.000 0.779 22 P CB 0.256 31.959 31.700 0.005 0.000 0.780 23 D N -0.837 119.520 120.400 -0.073 0.000 2.349 23 D HA 0.121 4.759 4.640 -0.003 0.000 0.224 23 D C 1.717 177.904 176.300 -0.189 0.000 1.029 23 D CA 0.463 54.399 54.000 -0.107 0.000 0.879 23 D CB 0.437 41.194 40.800 -0.072 0.000 0.906 23 D HN 0.342 nan 8.370 nan 0.000 0.528 24 I N -1.434 118.969 120.570 -0.278 0.000 3.873 24 I HA 0.013 4.181 4.170 -0.003 0.000 0.284 24 I C -0.156 175.485 176.117 -0.794 0.000 1.186 24 I CA 0.079 61.038 61.300 -0.569 0.000 1.362 24 I CB 0.558 38.103 38.000 -0.758 0.000 1.432 24 I HN -0.221 nan 8.210 nan 0.000 0.454 25 Y N 0.999 121.148 120.300 -0.252 0.000 2.393 25 Y HA 0.565 5.113 4.550 -0.004 0.000 0.341 25 Y C -0.528 175.058 175.900 -0.524 0.000 0.988 25 Y CA -0.766 57.106 58.100 -0.381 0.000 1.078 25 Y CB 1.646 39.938 38.460 -0.280 0.000 1.203 25 Y HN -0.067 nan 8.280 nan 0.000 0.453 26 D N -0.081 119.935 120.400 -0.639 0.000 2.867 26 D HA 0.484 5.122 4.640 -0.003 0.000 0.308 26 D C -1.890 173.975 176.300 -0.726 0.000 1.202 26 D CA -0.649 52.936 54.000 -0.692 0.000 1.035 26 D CB 1.387 41.983 40.800 -0.339 0.000 1.427 26 D HN 0.356 nan 8.370 nan 0.000 0.570 27 Y N 0.182 120.609 120.300 0.211 0.000 2.376 27 Y HA 0.314 4.862 4.550 -0.003 0.000 0.340 27 Y C 0.008 176.107 175.900 0.332 0.000 0.965 27 Y CA -1.119 57.143 58.100 0.271 0.000 1.078 27 Y CB 1.382 39.922 38.460 0.134 0.000 1.193 27 Y HN 0.294 nan 8.280 nan 0.000 0.452 28 D N 0.377 120.989 120.400 0.354 0.000 2.398 28 D HA 0.044 4.682 4.640 -0.003 0.000 0.264 28 D C 0.556 176.896 176.300 0.067 0.000 1.263 28 D CA -0.285 53.737 54.000 0.036 0.000 1.037 28 D CB 0.619 41.323 40.800 -0.161 0.000 1.101 28 D HN 0.541 nan 8.370 nan 0.000 0.551 29 E N -0.738 119.458 120.200 -0.007 0.000 2.204 29 E HA -0.103 4.245 4.350 -0.003 0.000 0.195 29 E C 1.034 177.648 176.600 0.025 0.000 0.990 29 E CA 1.229 57.637 56.400 0.012 0.000 0.821 29 E CB -0.263 29.429 29.700 -0.014 0.000 0.750 29 E HN 0.416 nan 8.360 nan 0.000 0.477 30 D N -0.757 119.657 120.400 0.025 0.000 2.347 30 D HA 0.065 4.703 4.640 -0.003 0.000 0.213 30 D C 1.132 177.459 176.300 0.045 0.000 0.985 30 D CA 0.983 54.999 54.000 0.027 0.000 0.879 30 D CB 0.568 41.380 40.800 0.020 0.000 0.919 30 D HN 0.353 nan 8.370 nan 0.000 0.526 31 G N 0.764 109.616 108.800 0.086 0.000 2.176 31 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.232 31 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.232 31 G C 0.231 175.236 174.900 0.175 0.000 0.986 31 G CA -0.357 44.803 45.100 0.101 0.000 0.643 31 G HN 0.192 nan 8.290 nan 0.000 0.522 32 I N 1.644 122.329 120.570 0.191 0.000 2.472 32 I HA 0.644 4.812 4.170 -0.003 0.000 0.290 32 I C 1.205 177.520 176.117 0.329 0.000 1.016 32 I CA -0.766 60.660 61.300 0.211 0.000 1.348 32 I CB 0.791 38.863 38.000 0.119 0.000 1.417 32 I HN 0.357 nan 8.210 nan 0.000 0.521 33 A N 6.749 129.763 122.820 0.323 0.000 2.425 33 A HA 0.446 4.764 4.320 -0.003 0.000 0.242 33 A C -0.667 177.072 177.584 0.258 0.000 1.077 33 A CA 0.228 52.399 52.037 0.224 0.000 0.781 33 A CB 0.097 19.173 19.000 0.127 0.000 1.020 33 A HN 0.749 nan 8.150 nan 0.000 0.494 34 Y N -1.752 118.558 120.300 0.017 0.000 2.656 34 Y HA 0.550 5.098 4.550 -0.003 0.000 0.334 34 Y C -1.170 174.745 175.900 0.025 0.000 1.179 34 Y CA -1.548 56.572 58.100 0.032 0.000 1.050 34 Y CB 0.505 38.970 38.460 0.008 0.000 1.308 34 Y HN 0.405 nan 8.280 nan 0.000 0.456 35 V N 2.782 122.644 119.914 -0.087 0.000 2.408 35 V HA 0.163 4.281 4.120 -0.003 0.000 0.267 35 V C 1.110 177.028 176.094 -0.293 0.000 1.047 35 V CA 0.463 62.593 62.300 -0.284 0.000 0.937 35 V CB 0.740 32.471 31.823 -0.153 0.000 0.999 35 V HN 1.087 nan 8.190 nan 0.000 0.472 36 T N 2.379 116.646 114.554 -0.480 0.000 2.995 36 T HA -0.045 4.304 4.350 -0.003 0.000 0.269 36 T C 1.611 176.253 174.700 -0.096 0.000 1.091 36 T CA 0.763 62.704 62.100 -0.265 0.000 1.128 36 T CB -0.225 68.468 68.868 -0.292 0.000 0.891 36 T HN 0.427 nan 8.240 nan 0.000 0.492 37 L N 1.825 122.968 121.223 -0.134 0.000 2.127 37 L HA -0.037 4.301 4.340 -0.003 0.000 0.211 37 L C 1.365 178.231 176.870 -0.007 0.000 1.089 37 L CA 1.747 56.543 54.840 -0.074 0.000 0.757 37 L CB -0.459 41.547 42.059 -0.088 0.000 0.899 37 L HN 0.550 nan 8.230 nan 0.000 0.434 38 D N -4.447 115.966 120.400 0.022 0.000 2.704 38 D HA 0.031 4.670 4.640 -0.003 0.000 0.291 38 D C 0.067 176.418 176.300 0.084 0.000 1.610 38 D CA -0.365 53.670 54.000 0.058 0.000 0.807 38 D CB -0.535 40.311 40.800 0.076 0.000 1.233 38 D HN -0.056 nan 8.370 nan 0.000 0.445 39 D N 1.334 121.813 120.400 0.131 0.000 2.686 39 D HA -0.278 4.360 4.640 -0.003 0.000 0.235 39 D C 0.029 176.427 176.300 0.162 0.000 1.160 39 D CA 1.407 55.522 54.000 0.191 0.000 0.645 39 D CB -1.533 39.321 40.800 0.089 0.000 1.039 39 D HN 0.437 nan 8.370 nan 0.000 0.423 40 N N -1.122 117.681 118.700 0.172 0.000 2.776 40 N HA -0.221 4.517 4.740 -0.003 0.000 0.250 40 N C 0.487 176.038 175.510 0.068 0.000 1.112 40 N CA 1.297 54.419 53.050 0.120 0.000 0.733 40 N CB -0.433 38.148 38.487 0.156 0.000 1.097 40 N HN 0.409 nan 8.380 nan 0.000 0.558 41 Q N -0.714 119.131 119.800 0.075 0.000 2.384 41 Q HA 0.265 4.604 4.340 -0.003 0.000 0.207 41 Q C 1.292 177.362 176.000 0.117 0.000 0.904 41 Q CA 0.932 56.780 55.803 0.075 0.000 0.933 41 Q CB 0.091 28.869 28.738 0.067 0.000 1.077 41 Q HN 0.549 nan 8.270 nan 0.000 0.522 42 G N 2.628 111.515 108.800 0.145 0.000 2.295 42 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.287 42 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.287 42 G C 0.634 175.705 174.900 0.285 0.000 1.055 42 G CA 0.813 46.094 45.100 0.301 0.000 0.922 42 G HN 0.537 nan 8.290 nan 0.000 0.503 43 I N -4.528 116.184 120.570 0.235 0.000 4.526 43 I HA 0.469 4.638 4.170 -0.003 0.000 0.330 43 I C 0.261 176.574 176.117 0.326 0.000 1.323 43 I CA -0.379 61.023 61.300 0.170 0.000 1.218 43 I CB 0.720 38.767 38.000 0.080 0.000 1.233 43 I HN -0.049 nan 8.210 nan 0.000 0.430 44 V N 3.092 123.190 119.914 0.306 0.000 2.394 44 V HA 0.211 4.329 4.120 -0.003 0.000 0.282 44 V C 0.309 176.463 176.094 0.100 0.000 1.031 44 V CA -0.407 62.009 62.300 0.193 0.000 0.881 44 V CB 1.399 33.271 31.823 0.080 0.000 0.982 44 V HN 0.313 nan 8.190 nan 0.000 0.451 45 E N 3.865 124.025 120.200 -0.066 0.000 2.465 45 E HA 0.083 4.432 4.350 -0.003 0.000 0.260 45 E C -0.527 175.930 176.600 -0.239 0.000 0.980 45 E CA -0.386 55.765 56.400 -0.414 0.000 0.927 45 E CB 0.958 30.473 29.700 -0.309 0.000 0.934 45 E HN 0.502 nan 8.360 nan 0.000 0.459 46 V N 7.380 127.136 119.914 -0.262 0.000 2.529 46 V HA 0.062 4.181 4.120 -0.003 0.000 0.292 46 V C -1.907 174.109 176.094 -0.131 0.000 1.028 46 V CA -1.141 61.063 62.300 -0.159 0.000 1.074 46 V CB 0.510 32.250 31.823 -0.138 0.000 0.958 46 V HN 0.786 nan 8.190 nan 0.000 0.481 47 P HA 0.054 nan 4.420 nan 0.000 0.266 47 P C 0.493 177.751 177.300 -0.070 0.000 1.195 47 P CA -0.048 63.006 63.100 -0.077 0.000 0.768 47 P CB 0.507 32.169 31.700 -0.064 0.000 0.838 48 D N 2.111 122.474 120.400 -0.061 0.000 2.157 48 D HA -0.200 4.438 4.640 -0.003 0.000 0.191 48 D C 1.613 177.888 176.300 -0.042 0.000 1.004 48 D CA 1.581 55.550 54.000 -0.051 0.000 0.854 48 D CB -0.511 40.264 40.800 -0.042 0.000 0.936 48 D HN 0.528 nan 8.370 nan 0.000 0.446 49 I N -2.169 118.379 120.570 -0.037 0.000 3.001 49 I HA -0.052 4.117 4.170 -0.003 0.000 0.268 49 I C 1.568 177.668 176.117 -0.029 0.000 1.267 49 I CA 0.802 62.085 61.300 -0.029 0.000 1.472 49 I CB -0.233 37.752 38.000 -0.025 0.000 1.089 49 I HN -0.074 nan 8.210 nan 0.000 0.468 50 L N 0.340 121.539 121.223 -0.039 0.000 2.640 50 L HA 0.164 4.502 4.340 -0.003 0.000 0.230 50 L C 2.269 179.122 176.870 -0.028 0.000 1.123 50 L CA -0.221 54.596 54.840 -0.037 0.000 0.900 50 L CB -0.010 42.013 42.059 -0.060 0.000 1.146 50 L HN 0.202 nan 8.230 nan 0.000 0.484 51 I N 0.610 121.160 120.570 -0.032 0.000 2.208 51 I HA -0.276 3.892 4.170 -0.003 0.000 0.245 51 I C 2.008 178.122 176.117 -0.005 0.000 1.097 51 I CA 1.597 62.880 61.300 -0.028 0.000 1.363 51 I CB -0.624 37.351 38.000 -0.041 0.000 1.051 51 I HN 0.300 nan 8.210 nan 0.000 0.413 52 D N 0.861 121.261 120.400 -0.000 0.000 2.144 52 D HA -0.163 4.476 4.640 -0.003 0.000 0.200 52 D C 1.767 178.087 176.300 0.034 0.000 0.978 52 D CA 1.092 55.101 54.000 0.014 0.000 0.833 52 D CB -0.227 40.579 40.800 0.009 0.000 0.961 52 D HN 0.279 nan 8.370 nan 0.000 0.470 53 D N 0.106 120.527 120.400 0.034 0.000 2.117 53 D HA -0.134 4.504 4.640 -0.003 0.000 0.197 53 D C 2.022 178.387 176.300 0.108 0.000 0.987 53 D CA 0.420 54.455 54.000 0.059 0.000 0.829 53 D CB -0.317 40.510 40.800 0.045 0.000 0.961 53 D HN 0.208 nan 8.370 nan 0.000 0.460 54 M N -0.232 119.430 119.600 0.103 0.000 2.080 54 M HA -0.206 4.272 4.480 -0.003 0.000 0.260 54 M C 1.699 178.101 176.300 0.169 0.000 1.068 54 M CA 1.300 56.704 55.300 0.172 0.000 1.109 54 M CB 0.036 32.689 32.600 0.089 0.000 1.342 54 M HN -0.069 nan 8.290 nan 0.000 0.405 55 M N 0.373 120.035 119.600 0.103 0.000 2.108 55 M HA -0.206 4.272 4.480 -0.003 0.000 0.261 55 M C 1.580 177.974 176.300 0.157 0.000 1.066 55 M CA 1.695 57.070 55.300 0.125 0.000 1.107 55 M CB -1.783 30.859 32.600 0.071 0.000 1.356 55 M HN 0.257 nan 8.290 nan 0.000 0.406 56 D N 0.660 121.123 120.400 0.105 0.000 2.104 56 D HA -0.094 4.544 4.640 -0.003 0.000 0.194 56 D C 2.041 178.382 176.300 0.067 0.000 0.994 56 D CA 1.822 55.868 54.000 0.077 0.000 0.830 56 D CB -0.271 40.563 40.800 0.057 0.000 0.959 56 D HN 0.363 nan 8.370 nan 0.000 0.452 57 A N 0.291 123.159 122.820 0.079 0.000 1.898 57 A HA -0.144 4.174 4.320 -0.003 0.000 0.216 57 A C 2.103 179.673 177.584 -0.023 0.000 1.181 57 A CA 0.927 52.950 52.037 -0.023 0.000 0.620 57 A CB -0.931 18.012 19.000 -0.095 0.000 0.819 57 A HN 0.229 nan 8.150 nan 0.000 0.442 58 F N 1.814 121.726 119.950 -0.064 0.000 2.075 58 F HA -0.224 4.301 4.527 -0.004 0.000 0.297 58 F C 2.454 178.233 175.800 -0.034 0.000 1.113 58 F CA 2.245 60.220 58.000 -0.043 0.000 1.218 58 F CB -0.405 38.605 39.000 0.016 0.000 0.984 58 F HN 0.529 nan 8.300 nan 0.000 0.472 59 E N -0.856 119.350 120.200 0.011 0.000 2.150 59 E HA -0.080 4.269 4.350 -0.003 0.000 0.193 59 E C 2.240 178.768 176.600 -0.121 0.000 0.985 59 E CA 1.111 57.451 56.400 -0.099 0.000 0.814 59 E CB -1.077 28.634 29.700 0.019 0.000 0.752 59 E HN 0.454 nan 8.360 nan 0.000 0.466 60 G N 1.060 109.812 108.800 -0.079 0.000 2.920 60 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.208 60 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.208 60 G C 0.277 175.117 174.900 -0.099 0.000 1.159 60 G CA 0.031 45.088 45.100 -0.072 0.000 0.784 60 G HN 0.378 nan 8.290 nan 0.000 0.535 61 C N 2.810 122.021 119.300 -0.148 0.000 2.555 61 C HA 0.403 4.862 4.460 -0.003 0.000 0.385 61 C C 0.129 175.041 174.990 -0.130 0.000 1.296 61 C CA -1.780 57.151 59.018 -0.145 0.000 1.757 61 C CB 1.153 28.783 27.740 -0.184 0.000 2.445 61 C HN 0.286 nan 8.230 nan 0.000 0.571 62 P HA -0.065 nan 4.420 nan 0.000 0.219 62 P C 1.092 178.349 177.300 -0.072 0.000 1.150 62 P CA 1.908 64.964 63.100 -0.073 0.000 0.814 62 P CB -0.148 31.523 31.700 -0.049 0.000 0.787 63 T N -4.854 109.660 114.554 -0.067 0.000 3.086 63 T HA 0.129 4.477 4.350 -0.003 0.000 0.250 63 T C 0.241 174.904 174.700 -0.063 0.000 1.074 63 T CA -0.052 62.017 62.100 -0.052 0.000 0.988 63 T CB -0.742 68.106 68.868 -0.033 0.000 0.988 63 T HN -0.087 nan 8.240 nan 0.000 0.530 64 D N 0.755 121.091 120.400 -0.108 0.000 2.945 64 D HA -0.148 4.490 4.640 -0.003 0.000 0.225 64 D C 1.033 177.296 176.300 -0.061 0.000 1.158 64 D CA 0.985 54.906 54.000 -0.132 0.000 0.805 64 D CB -1.948 38.789 40.800 -0.106 0.000 1.098 64 D HN 0.482 nan 8.370 nan 0.000 0.426 65 S N -0.730 114.938 115.700 -0.052 0.000 2.428 65 S HA 0.012 4.481 4.470 -0.003 0.000 0.230 65 S C 1.246 175.844 174.600 -0.003 0.000 1.014 65 S CA 0.195 58.384 58.200 -0.018 0.000 0.957 65 S CB 0.406 63.595 63.200 -0.018 0.000 0.784 65 S HN 0.435 nan 8.310 nan 0.000 0.499 66 I N 2.912 123.469 120.570 -0.022 0.000 2.471 66 I HA 0.108 4.277 4.170 -0.003 0.000 0.286 66 I C -0.066 176.199 176.117 0.245 0.000 1.079 66 I CA -0.159 61.173 61.300 0.054 0.000 1.398 66 I CB 0.507 38.482 38.000 -0.043 0.000 1.403 66 I HN -0.052 nan 8.210 nan 0.000 0.530 67 K N 6.122 126.650 120.400 0.213 0.000 2.156 67 K HA 0.709 5.027 4.320 -0.003 0.000 0.254 67 K C -0.831 175.958 176.600 0.315 0.000 0.950 67 K CA -0.776 55.706 56.287 0.325 0.000 0.849 67 K CB 2.611 35.205 32.500 0.156 0.000 1.100 67 K HN 0.245 nan 8.250 nan 0.000 0.434 68 V N 0.651 120.740 119.914 0.291 0.000 2.709 68 V HA 0.796 4.914 4.120 -0.003 0.000 0.308 68 V C -0.729 175.461 176.094 0.160 0.000 1.062 68 V CA -0.828 61.535 62.300 0.106 0.000 0.901 68 V CB 1.802 33.373 31.823 -0.421 0.000 1.003 68 V HN 0.967 nan 8.190 nan 0.000 0.425 69 A N 2.338 125.246 122.820 0.147 0.000 2.602 69 A HA 0.665 4.983 4.320 -0.003 0.000 0.290 69 A C -0.328 177.212 177.584 -0.073 0.000 1.114 69 A CA -0.485 51.450 52.037 -0.169 0.000 0.683 69 A CB 1.541 20.155 19.000 -0.643 0.000 1.281 69 A HN 0.727 nan 8.150 nan 0.000 0.416 70 D N 0.251 120.549 120.400 -0.171 0.000 2.325 70 D HA 0.105 4.743 4.640 -0.003 0.000 0.225 70 D C -0.137 176.194 176.300 0.052 0.000 1.096 70 D CA 0.721 54.695 54.000 -0.044 0.000 0.844 70 D CB 0.767 41.507 40.800 -0.099 0.000 0.925 70 D HN 0.592 nan 8.370 nan 0.000 0.513 71 E N 1.243 121.428 120.200 -0.024 0.000 2.308 71 E HA 0.298 4.646 4.350 -0.003 0.000 0.275 71 E C -2.872 173.497 176.600 -0.386 0.000 0.890 71 E CA -2.320 53.995 56.400 -0.143 0.000 0.754 71 E CB 2.652 32.259 29.700 -0.155 0.000 1.207 71 E HN -0.265 nan 8.360 nan 0.000 0.426 72 P HA 0.055 nan 4.420 nan 0.000 0.269 72 P C -0.295 176.823 177.300 -0.303 0.000 1.209 72 P CA 0.184 62.827 63.100 -0.762 0.000 0.776 72 P CB 0.299 31.623 31.700 -0.626 0.000 0.876 73 F N -0.211 119.706 119.950 -0.056 0.000 2.473 73 F HA 0.029 4.553 4.527 -0.004 0.000 0.294 73 F C 1.141 176.896 175.800 -0.077 0.000 1.103 73 F CA 0.538 58.521 58.000 -0.028 0.000 1.442 73 F CB -0.580 38.445 39.000 0.041 0.000 1.097 73 F HN 0.264 nan 8.300 nan 0.000 0.547 74 D N 0.744 121.207 120.400 0.105 0.000 2.704 74 D HA -0.171 4.467 4.640 -0.003 0.000 0.232 74 D C 1.250 177.581 176.300 0.052 0.000 1.183 74 D CA 1.100 55.126 54.000 0.043 0.000 0.647 74 D CB -1.075 39.718 40.800 -0.012 0.000 1.013 74 D HN 0.650 nan 8.370 nan 0.000 0.415 75 G N 0.407 109.256 108.800 0.082 0.000 2.195 75 G HA2 -0.291 3.667 3.960 -0.003 0.000 0.246 75 G HA3 -0.291 3.667 3.960 -0.003 0.000 0.246 75 G C -0.035 174.892 174.900 0.045 0.000 0.984 75 G CA 0.241 45.372 45.100 0.051 0.000 0.633 75 G HN 0.672 nan 8.290 nan 0.000 0.525 76 D N 0.506 120.949 120.400 0.071 0.000 2.460 76 D HA 0.578 5.216 4.640 -0.003 0.000 0.232 76 D C -1.089 175.274 176.300 0.104 0.000 1.079 76 D CA -2.273 51.756 54.000 0.048 0.000 0.864 76 D CB 1.557 42.356 40.800 -0.001 0.000 1.048 76 D HN 0.065 nan 8.370 nan 0.000 0.523 77 P HA 0.003 nan 4.420 nan 0.000 0.225 77 P C -0.158 177.204 177.300 0.104 0.000 1.148 77 P CA 0.813 63.901 63.100 -0.019 0.000 0.779 77 P CB 0.206 31.875 31.700 -0.051 0.000 0.780 78 N N -1.086 117.659 118.700 0.074 0.000 2.273 78 N HA 0.090 4.828 4.740 -0.003 0.000 0.231 78 N C 1.265 176.758 175.510 -0.028 0.000 1.134 78 N CA -0.252 52.833 53.050 0.058 0.000 0.856 78 N CB -0.041 38.464 38.487 0.030 0.000 1.068 78 N HN 0.030 nan 8.380 nan 0.000 0.510 79 K N 0.545 120.866 120.400 -0.133 0.000 2.152 79 K HA -0.081 4.237 4.320 -0.003 0.000 0.206 79 K C 0.112 176.298 176.600 -0.689 0.000 1.048 79 K CA 1.396 57.363 56.287 -0.533 0.000 0.933 79 K CB -0.001 31.949 32.500 -0.918 0.000 0.721 79 K HN 0.234 nan 8.250 nan 0.000 0.447 80 F N 0.979 120.990 119.950 0.101 0.000 2.653 80 F HA 0.190 4.717 4.527 -0.000 0.000 0.304 80 F C 0.271 176.120 175.800 0.080 0.000 1.092 80 F CA -0.760 57.278 58.000 0.063 0.000 1.279 80 F CB 0.416 39.443 39.000 0.044 0.000 1.044 80 F HN -0.053 nan 8.300 nan 0.000 0.564 81 E N 0.000 120.291 120.200 0.152 0.000 0.000 81 E HA 0.000 4.348 4.350 -0.003 0.000 0.000 81 E CA 0.000 56.474 56.400 0.124 0.000 0.000 81 E CB 0.000 29.769 29.700 0.115 0.000 0.000 81 E HN 0.000 nan 8.360 nan 0.000 0.000