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 2qj9_1_C DATA FIRST_RESID 32 DATA SEQUENCE TLPFLKcYcS GHcPDDAINN TcITNGHcFA IIEEDDQGET TLASGcMKYE DATA SEQUENCE GSDFQcRDTP IPHQRRSIEc cRTNLcNQYL QPTLPP 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 32 T HA 0.000 nan 4.350 nan 0.000 0.228 32 T C 0.000 174.743 174.700 0.071 0.000 1.109 32 T CA 0.000 62.123 62.100 0.038 0.000 1.349 32 T CB 0.000 68.870 68.868 0.003 0.000 0.612 33 L N 2.682 123.950 121.223 0.074 0.000 2.467 33 L HA 0.426 4.767 4.340 0.002 0.000 0.270 33 L C -1.639 175.317 176.870 0.143 0.000 1.205 33 L CA -1.841 53.051 54.840 0.088 0.000 0.828 33 L CB 0.234 42.336 42.059 0.071 0.000 1.101 33 L HN 0.560 nan 8.230 nan 0.000 0.479 34 P HA -0.073 nan 4.420 nan 0.000 0.265 34 P C -0.383 176.973 177.300 0.093 0.000 1.193 34 P CA 0.349 63.465 63.100 0.027 0.000 0.765 34 P CB 0.328 32.021 31.700 -0.011 0.000 0.823 35 F N 0.985 120.921 119.950 -0.023 0.000 2.975 35 F HA 0.424 4.952 4.527 0.002 0.000 0.366 35 F C -0.717 175.072 175.800 -0.020 0.000 1.071 35 F CA -0.640 57.344 58.000 -0.026 0.000 1.102 35 F CB -0.001 38.974 39.000 -0.042 0.000 1.176 35 F HN 0.054 nan 8.300 nan 0.000 0.545 36 L N 2.596 123.441 121.223 -0.630 0.000 2.346 36 L HA 0.572 4.913 4.340 0.002 0.000 0.276 36 L C -0.621 176.112 176.870 -0.228 0.000 1.006 36 L CA -0.794 53.765 54.840 -0.468 0.000 0.817 36 L CB 1.766 43.369 42.059 -0.761 0.000 1.272 36 L HN 0.171 nan 8.230 nan 0.000 0.421 37 K N 4.438 124.772 120.400 -0.111 0.000 2.274 37 K HA 0.652 4.974 4.320 0.002 0.000 0.262 37 K C -1.670 174.906 176.600 -0.040 0.000 0.961 37 K CA -0.471 55.779 56.287 -0.061 0.000 0.833 37 K CB 1.051 33.536 32.500 -0.024 0.000 1.102 37 K HN 0.779 nan 8.250 nan 0.000 0.436 38 c N 2.695 121.271 118.600 -0.041 0.000 2.848 38 c HA 0.401 4.973 4.570 0.002 0.000 0.317 38 c C -0.790 173.297 174.090 -0.004 0.000 1.260 38 c CA -1.073 55.245 56.329 -0.019 0.000 1.656 38 c CB 0.879 43.360 42.510 -0.048 0.000 2.174 38 c HN 0.907 nan 8.230 nan 0.000 0.479 39 Y N 0.989 121.225 120.300 -0.107 0.000 2.354 39 Y HA 0.604 5.156 4.550 0.002 0.000 0.322 39 Y C 0.397 176.210 175.900 -0.144 0.000 1.253 39 Y CA -0.136 57.899 58.100 -0.109 0.000 1.272 39 Y CB 0.793 39.188 38.460 -0.108 0.000 1.255 39 Y HN 0.986 nan 8.280 nan 0.000 0.500 40 c N 2.013 120.198 118.600 -0.693 0.000 3.090 40 c HA 0.881 5.452 4.570 0.002 0.000 0.305 40 c C -0.757 173.097 174.090 -0.393 0.000 1.292 40 c CA -0.930 55.173 56.329 -0.378 0.000 1.482 40 c CB 1.177 43.534 42.510 -0.254 0.000 1.897 40 c HN 0.888 nan 8.230 nan 0.000 0.469 41 S N -0.083 115.560 115.700 -0.095 0.000 2.590 41 S HA 0.575 5.046 4.470 0.002 0.000 0.286 41 S C 0.486 175.091 174.600 0.009 0.000 1.147 41 S CA 0.932 59.133 58.200 0.000 0.000 0.963 41 S CB 0.656 63.968 63.200 0.187 0.000 1.124 41 S HN 3.039 nan 8.310 nan 0.000 0.458 42 G N 4.080 112.847 108.800 -0.054 0.000 2.458 42 G HA2 -0.252 3.710 3.960 0.002 0.000 0.237 42 G HA3 -0.252 3.710 3.960 0.002 0.000 0.237 42 G C 0.432 175.163 174.900 -0.281 0.000 1.113 42 G CA 0.646 45.651 45.100 -0.160 0.000 0.655 42 G HN 0.814 nan 8.290 nan 0.000 0.513 43 H N 0.192 119.273 119.070 0.018 0.000 2.486 43 H HA 0.351 4.908 4.556 0.002 0.000 0.284 43 H C 0.935 176.261 175.328 -0.003 0.000 1.103 43 H CA 0.023 56.100 56.048 0.049 0.000 1.089 43 H CB -0.148 29.712 29.762 0.163 0.000 1.603 43 H HN 0.443 nan 8.280 nan 0.000 0.557 44 c N 4.142 122.751 118.600 0.015 0.000 2.657 44 c HA 0.090 4.661 4.570 0.002 0.000 0.420 44 c C -1.148 172.938 174.090 -0.005 0.000 1.323 44 c CA -0.784 55.525 56.329 -0.033 0.000 1.894 44 c CB 0.510 42.967 42.510 -0.089 0.000 2.681 44 c HN 0.399 nan 8.230 nan 0.000 0.613 45 P HA 0.178 nan 4.420 nan 0.000 0.274 45 P C 0.122 177.411 177.300 -0.018 0.000 1.231 45 P CA -0.032 63.067 63.100 -0.003 0.000 0.790 45 P CB 0.565 32.262 31.700 -0.004 0.000 0.951 46 D N 0.224 120.617 120.400 -0.011 0.000 2.265 46 D HA -0.148 4.493 4.640 0.002 0.000 0.208 46 D C 0.789 177.076 176.300 -0.022 0.000 0.977 46 D CA 1.352 55.342 54.000 -0.017 0.000 0.871 46 D CB -0.260 40.534 40.800 -0.010 0.000 0.925 46 D HN 0.528 nan 8.370 nan 0.000 0.485 47 D N -0.647 119.741 120.400 -0.020 0.000 2.491 47 D HA 0.200 4.841 4.640 0.002 0.000 0.228 47 D C 0.162 176.442 176.300 -0.033 0.000 1.183 47 D CA -0.420 53.566 54.000 -0.022 0.000 0.827 47 D CB -0.596 40.195 40.800 -0.015 0.000 0.989 47 D HN -0.026 nan 8.370 nan 0.000 0.494 48 A N 0.363 123.155 122.820 -0.047 0.000 2.483 48 A HA 0.361 4.682 4.320 0.002 0.000 0.238 48 A C -0.007 177.538 177.584 -0.066 0.000 1.070 48 A CA -0.139 51.857 52.037 -0.069 0.000 0.770 48 A CB 0.044 18.983 19.000 -0.102 0.000 1.008 48 A HN 0.308 nan 8.150 nan 0.000 0.497 49 I N 2.398 122.927 120.570 -0.069 0.000 2.328 49 I HA 0.227 4.398 4.170 0.002 0.000 0.287 49 I C 0.100 176.176 176.117 -0.069 0.000 1.012 49 I CA 0.037 61.303 61.300 -0.056 0.000 1.195 49 I CB 0.757 38.734 38.000 -0.039 0.000 1.350 49 I HN 0.676 nan 8.210 nan 0.000 0.464 50 N N 5.719 124.381 118.700 -0.062 0.000 2.714 50 N HA -0.256 4.485 4.740 0.002 0.000 0.252 50 N C -0.322 175.113 175.510 -0.126 0.000 1.014 50 N CA 0.612 53.625 53.050 -0.063 0.000 0.735 50 N CB -1.033 37.437 38.487 -0.030 0.000 0.924 50 N HN 0.697 nan 8.380 nan 0.000 0.540 51 N N -1.875 116.715 118.700 -0.183 0.000 2.738 51 N HA -0.201 4.540 4.740 0.002 0.000 0.249 51 N C -0.304 174.932 175.510 -0.456 0.000 1.047 51 N CA 1.664 54.499 53.050 -0.358 0.000 0.707 51 N CB -1.264 36.951 38.487 -0.454 0.000 0.937 51 N HN 0.798 nan 8.380 nan 0.000 0.545 52 T N -2.884 111.522 114.554 -0.247 0.000 2.906 52 T HA 0.802 5.153 4.350 0.002 0.000 0.295 52 T C 0.333 174.954 174.700 -0.132 0.000 1.075 52 T CA -0.458 61.530 62.100 -0.187 0.000 1.005 52 T CB 2.738 71.551 68.868 -0.091 0.000 1.136 52 T HN 0.396 nan 8.240 nan 0.000 0.498 53 c N 1.493 120.029 118.600 -0.107 0.000 3.080 53 c HA 0.939 5.511 4.570 0.002 0.000 0.307 53 c C -0.298 173.754 174.090 -0.063 0.000 1.311 53 c CA -1.309 54.975 56.329 -0.075 0.000 1.533 53 c CB 0.294 42.763 42.510 -0.069 0.000 1.970 53 c HN 1.267 nan 8.230 nan 0.000 0.467 54 I N -0.348 120.190 120.570 -0.053 0.000 2.846 54 I HA 0.903 5.075 4.170 0.002 0.000 0.307 54 I C -0.374 175.698 176.117 -0.074 0.000 1.053 54 I CA -0.230 61.028 61.300 -0.070 0.000 1.050 54 I CB 2.134 40.101 38.000 -0.055 0.000 1.239 54 I HN 0.943 nan 8.210 nan 0.000 0.439 55 T N 1.245 115.715 114.554 -0.139 0.000 2.802 55 T HA 0.270 4.621 4.350 0.002 0.000 0.311 55 T C -0.375 174.158 174.700 -0.278 0.000 1.405 55 T CA -0.492 61.530 62.100 -0.130 0.000 1.016 55 T CB 1.519 70.348 68.868 -0.065 0.000 1.352 55 T HN 0.920 nan 8.240 nan 0.000 0.498 56 N N 0.493 119.106 118.700 -0.144 0.000 2.236 56 N HA 0.270 5.011 4.740 0.002 0.000 0.196 56 N C 0.955 176.415 175.510 -0.083 0.000 1.114 56 N CA 0.590 53.567 53.050 -0.122 0.000 0.859 56 N CB 0.382 38.930 38.487 0.102 0.000 0.982 56 N HN 0.616 nan 8.380 nan 0.000 0.493 57 G N -0.526 108.226 108.800 -0.081 0.000 2.727 57 G HA2 0.270 4.231 3.960 0.002 0.000 0.212 57 G HA3 0.270 4.231 3.960 0.002 0.000 0.212 57 G C -0.499 174.201 174.900 -0.335 0.000 2.076 57 G CA -0.305 44.800 45.100 0.009 0.000 0.744 57 G HN 0.347 nan 8.290 nan 0.000 0.775 58 H N -1.337 117.788 119.070 0.092 0.000 2.851 58 H HA 0.360 4.917 4.556 0.002 0.000 0.372 58 H C -0.876 174.520 175.328 0.112 0.000 1.158 58 H CA -0.933 55.173 56.048 0.097 0.000 1.159 58 H CB 1.622 31.463 29.762 0.131 0.000 1.757 58 H HN 0.354 nan 8.280 nan 0.000 0.546 59 c N 2.713 121.428 118.600 0.192 0.000 2.652 59 c HA 0.367 4.938 4.570 0.002 0.000 0.412 59 c C 0.247 174.491 174.090 0.257 0.000 1.294 59 c CA -0.254 56.159 56.329 0.139 0.000 2.127 59 c CB -1.489 41.066 42.510 0.074 0.000 2.691 59 c HN 0.651 nan 8.230 nan 0.000 0.615 60 F N 0.116 120.106 119.950 0.066 0.000 2.662 60 F HA 0.847 5.375 4.527 0.002 0.000 0.312 60 F C -0.537 175.294 175.800 0.053 0.000 1.113 60 F CA -1.094 56.933 58.000 0.046 0.000 0.951 60 F CB 1.024 40.029 39.000 0.008 0.000 1.344 60 F HN 0.715 nan 8.300 nan 0.000 0.462 61 A N 2.439 125.449 122.820 0.317 0.000 2.486 61 A HA 0.831 5.152 4.320 0.002 0.000 0.300 61 A C -1.984 175.774 177.584 0.290 0.000 1.048 61 A CA -0.734 51.434 52.037 0.219 0.000 0.696 61 A CB 1.583 20.642 19.000 0.100 0.000 1.278 61 A HN 1.229 nan 8.150 nan 0.000 0.405 62 I N 1.935 122.664 120.570 0.265 0.000 2.686 62 I HA 0.699 4.870 4.170 0.002 0.000 0.295 62 I C -1.555 174.646 176.117 0.140 0.000 1.114 62 I CA -1.075 60.340 61.300 0.191 0.000 1.038 62 I CB 1.608 39.730 38.000 0.204 0.000 1.238 62 I HN 0.770 nan 8.210 nan 0.000 0.420 63 I N 7.000 127.627 120.570 0.096 0.000 2.474 63 I HA 0.517 4.689 4.170 0.002 0.000 0.294 63 I C -1.342 174.815 176.117 0.067 0.000 1.005 63 I CA -0.036 61.310 61.300 0.076 0.000 1.113 63 I CB 1.350 39.383 38.000 0.056 0.000 1.289 63 I HN 0.711 nan 8.210 nan 0.000 0.436 64 E N 5.771 126.009 120.200 0.064 0.000 2.343 64 E HA 0.320 4.671 4.350 0.002 0.000 0.278 64 E C -1.679 174.947 176.600 0.044 0.000 0.910 64 E CA -0.923 55.509 56.400 0.054 0.000 0.757 64 E CB 2.080 31.818 29.700 0.063 0.000 1.218 64 E HN 0.571 nan 8.360 nan 0.000 0.435 65 E N 2.837 123.059 120.200 0.037 0.000 2.156 65 E HA 0.121 4.472 4.350 0.002 0.000 0.279 65 E C -0.582 176.035 176.600 0.030 0.000 0.965 65 E CA -0.544 55.874 56.400 0.031 0.000 0.789 65 E CB 0.896 30.612 29.700 0.026 0.000 1.098 65 E HN 0.581 nan 8.360 nan 0.000 0.397 66 D N 2.863 123.278 120.400 0.025 0.000 2.169 66 D HA -0.143 4.498 4.640 0.002 0.000 0.253 66 D C 0.634 176.945 176.300 0.018 0.000 1.257 66 D CA 0.334 54.346 54.000 0.021 0.000 0.976 66 D CB 0.397 41.206 40.800 0.015 0.000 1.195 66 D HN 0.483 nan 8.370 nan 0.000 0.534 67 D N -2.288 118.119 120.400 0.012 0.000 2.369 67 D HA -0.071 4.570 4.640 0.002 0.000 0.211 67 D C 1.024 177.329 176.300 0.008 0.000 1.077 67 D CA 0.069 54.075 54.000 0.010 0.000 0.842 67 D CB -0.147 40.656 40.800 0.004 0.000 0.947 67 D HN 0.298 nan 8.370 nan 0.000 0.509 68 Q N 0.239 120.043 119.800 0.007 0.000 2.360 68 Q HA 0.220 4.561 4.340 0.002 0.000 0.202 68 Q C 1.210 177.215 176.000 0.008 0.000 0.915 68 Q CA 0.654 56.461 55.803 0.006 0.000 0.943 68 Q CB 1.104 29.845 28.738 0.005 0.000 1.064 68 Q HN 0.530 nan 8.270 nan 0.000 0.511 69 G N 0.742 109.549 108.800 0.011 0.000 2.234 69 G HA2 -0.228 3.734 3.960 0.002 0.000 0.235 69 G HA3 -0.228 3.734 3.960 0.002 0.000 0.235 69 G C 0.241 175.149 174.900 0.013 0.000 0.997 69 G CA -0.064 45.043 45.100 0.012 0.000 0.623 69 G HN 0.328 nan 8.290 nan 0.000 0.514 70 E N 0.369 120.577 120.200 0.013 0.000 2.369 70 E HA 0.543 4.894 4.350 0.002 0.000 0.255 70 E C -0.336 176.274 176.600 0.018 0.000 1.172 70 E CA 0.364 56.772 56.400 0.013 0.000 0.932 70 E CB 0.911 30.618 29.700 0.011 0.000 1.040 70 E HN 0.126 nan 8.360 nan 0.000 0.454 71 T N 0.413 114.979 114.554 0.019 0.000 2.909 71 T HA 0.423 4.774 4.350 0.002 0.000 0.299 71 T C -0.749 173.967 174.700 0.026 0.000 1.073 71 T CA -0.692 61.422 62.100 0.024 0.000 0.999 71 T CB 1.660 70.542 68.868 0.024 0.000 1.098 71 T HN 0.614 nan 8.240 nan 0.000 0.477 72 T N 0.819 115.394 114.554 0.035 0.000 2.906 72 T HA 0.771 5.122 4.350 0.002 0.000 0.295 72 T C -1.507 173.226 174.700 0.054 0.000 1.075 72 T CA -0.901 61.222 62.100 0.039 0.000 1.005 72 T CB 1.381 70.271 68.868 0.037 0.000 1.136 72 T HN 0.300 nan 8.240 nan 0.000 0.498 73 L N 1.731 122.987 121.223 0.055 0.000 2.346 73 L HA 0.892 5.233 4.340 0.002 0.000 0.276 73 L C -0.085 176.844 176.870 0.097 0.000 1.006 73 L CA -0.532 54.352 54.840 0.072 0.000 0.817 73 L CB 1.150 43.238 42.059 0.048 0.000 1.272 73 L HN 1.220 nan 8.230 nan 0.000 0.421 74 A N 2.720 125.630 122.820 0.149 0.000 2.527 74 A HA 0.941 5.262 4.320 0.002 0.000 0.293 74 A C -0.813 176.887 177.584 0.195 0.000 1.117 74 A CA -0.152 52.008 52.037 0.205 0.000 0.723 74 A CB 2.011 21.212 19.000 0.334 0.000 1.313 74 A HN 0.789 nan 8.150 nan 0.000 0.411 75 S N -0.866 114.899 115.700 0.108 0.000 2.588 75 S HA 0.962 5.433 4.470 0.002 0.000 0.269 75 S C -0.142 174.128 174.600 -0.550 0.000 1.157 75 S CA 0.072 58.126 58.200 -0.243 0.000 0.824 75 S CB 1.164 64.334 63.200 -0.051 0.000 1.126 75 S HN 2.658 nan 8.310 nan 0.000 0.464 76 G N -0.611 107.486 108.800 -1.172 0.000 2.399 76 G HA2 0.423 4.384 3.960 0.002 0.000 0.256 76 G HA3 0.423 4.384 3.960 0.002 0.000 0.256 76 G C -1.625 172.890 174.900 -0.641 0.000 1.236 76 G CA 0.014 44.658 45.100 -0.760 0.000 0.914 76 G HN 1.182 nan 8.290 nan 0.000 0.482 77 c N 0.631 119.150 118.600 -0.136 0.000 2.382 77 c HA 0.856 5.428 4.570 0.002 0.000 0.327 77 c C 0.252 174.544 174.090 0.336 0.000 1.250 77 c CA -0.257 56.136 56.329 0.108 0.000 1.707 77 c CB 0.519 43.051 42.510 0.038 0.000 2.272 77 c HN 0.735 nan 8.230 nan 0.000 0.506 78 M N 3.464 123.266 119.600 0.336 0.000 2.190 78 M HA 0.374 4.855 4.480 0.002 0.000 0.312 78 M C -0.366 176.055 176.300 0.201 0.000 0.990 78 M CA -0.386 55.063 55.300 0.248 0.000 0.927 78 M CB 0.955 33.682 32.600 0.213 0.000 1.571 78 M HN 0.729 nan 8.290 nan 0.000 0.427 79 K N 2.334 122.824 120.400 0.149 0.000 2.469 79 K HA -0.075 4.246 4.320 0.002 0.000 0.274 79 K C 0.363 177.098 176.600 0.226 0.000 0.983 79 K CA 0.305 56.685 56.287 0.155 0.000 0.974 79 K CB 0.583 33.152 32.500 0.115 0.000 0.913 79 K HN 0.652 nan 8.250 nan 0.000 0.493 80 Y N 2.577 122.946 120.300 0.115 0.000 2.128 80 Y HA -0.197 4.354 4.550 0.002 0.000 0.284 80 Y C 0.523 176.499 175.900 0.126 0.000 1.154 80 Y CA 1.648 59.837 58.100 0.149 0.000 1.149 80 Y CB -0.038 38.485 38.460 0.105 0.000 0.976 80 Y HN 0.674 nan 8.280 nan 0.000 0.505 81 E N -0.200 120.042 120.200 0.071 0.000 2.366 81 E HA 0.222 4.573 4.350 0.002 0.000 0.266 81 E C 0.985 177.582 176.600 -0.006 0.000 1.015 81 E CA 0.782 57.169 56.400 -0.022 0.000 0.906 81 E CB -0.163 29.578 29.700 0.069 0.000 0.979 81 E HN 0.663 nan 8.360 nan 0.000 0.443 82 G N 3.096 111.882 108.800 -0.022 0.000 2.179 82 G HA2 -0.389 3.572 3.960 0.002 0.000 0.260 82 G HA3 -0.389 3.572 3.960 0.002 0.000 0.260 82 G C 0.977 175.887 174.900 0.017 0.000 0.977 82 G CA 0.850 46.032 45.100 0.136 0.000 0.641 82 G HN 0.734 nan 8.290 nan 0.000 0.533 83 S N 0.991 116.616 115.700 -0.126 0.000 2.399 83 S HA -0.102 4.369 4.470 0.002 0.000 0.231 83 S C 1.883 176.327 174.600 -0.259 0.000 1.022 83 S CA 1.916 60.022 58.200 -0.157 0.000 0.983 83 S CB -0.339 62.812 63.200 -0.083 0.000 0.803 83 S HN 0.596 nan 8.310 nan 0.000 0.480 84 D N 1.574 121.763 120.400 -0.351 0.000 2.144 84 D HA -0.093 4.548 4.640 0.002 0.000 0.199 84 D C 1.397 177.501 176.300 -0.327 0.000 0.984 84 D CA 0.808 54.581 54.000 -0.378 0.000 0.834 84 D CB -0.986 39.557 40.800 -0.428 0.000 0.955 84 D HN 0.508 nan 8.370 nan 0.000 0.465 85 F N 0.951 120.826 119.950 -0.125 0.000 2.216 85 F HA -0.046 4.482 4.527 0.002 0.000 0.300 85 F C 2.590 178.316 175.800 -0.123 0.000 1.085 85 F CA 1.002 58.938 58.000 -0.107 0.000 1.326 85 F CB -0.539 38.405 39.000 -0.093 0.000 1.027 85 F HN -0.017 nan 8.300 nan 0.000 0.497 86 Q N -1.493 118.319 119.800 0.019 0.000 2.204 86 Q HA -0.065 4.276 4.340 0.002 0.000 0.198 86 Q C 2.240 178.153 176.000 -0.144 0.000 0.946 86 Q CA 1.240 56.994 55.803 -0.083 0.000 0.859 86 Q CB -0.293 28.360 28.738 -0.141 0.000 0.946 86 Q HN 0.394 nan 8.270 nan 0.000 0.474 87 c N 0.775 119.272 118.600 -0.171 0.000 2.495 87 c HA 0.096 4.668 4.570 0.002 0.000 0.275 87 c C 1.118 175.143 174.090 -0.109 0.000 1.392 87 c CA -0.199 56.029 56.329 -0.168 0.000 1.766 87 c CB -0.602 41.759 42.510 -0.248 0.000 1.933 87 c HN 0.280 nan 8.230 nan 0.000 0.519 88 R N 2.047 122.490 120.500 -0.095 0.000 2.490 88 R HA 0.214 4.556 4.340 0.002 0.000 0.278 88 R C -0.826 175.450 176.300 -0.040 0.000 1.069 88 R CA 0.087 56.151 56.100 -0.061 0.000 1.080 88 R CB 0.427 30.691 30.300 -0.061 0.000 1.030 88 R HN 0.356 nan 8.270 nan 0.000 0.491 89 D N 2.805 123.188 120.400 -0.028 0.000 2.485 89 D HA 0.048 4.689 4.640 0.002 0.000 0.221 89 D C 0.251 176.542 176.300 -0.016 0.000 1.112 89 D CA -0.000 53.987 54.000 -0.021 0.000 0.911 89 D CB 1.246 42.037 40.800 -0.015 0.000 1.019 89 D HN 0.523 nan 8.370 nan 0.000 0.516 90 T N 0.665 115.209 114.554 -0.016 0.000 2.908 90 T HA 0.174 4.526 4.350 0.002 0.000 0.325 90 T C -2.134 172.556 174.700 -0.018 0.000 1.092 90 T CA -0.925 61.165 62.100 -0.016 0.000 1.125 90 T CB 0.789 69.644 68.868 -0.021 0.000 1.016 90 T HN 0.109 nan 8.240 nan 0.000 0.550 91 P HA 0.488 nan 4.420 nan 0.000 0.293 91 P C 0.323 177.606 177.300 -0.029 0.000 1.291 91 P CA -1.017 62.072 63.100 -0.019 0.000 0.867 91 P CB 0.278 31.968 31.700 -0.016 0.000 1.074 92 I N -1.305 119.251 120.570 -0.025 0.000 6.347 92 I HA -0.206 3.965 4.170 0.002 0.000 0.126 92 I C -1.676 174.403 176.117 -0.063 0.000 1.576 92 I CA -0.637 60.643 61.300 -0.033 0.000 2.463 92 I CB -2.124 35.857 38.000 -0.032 0.000 2.990 92 I HN 0.298 nan 8.210 nan 0.000 0.281 93 P HA 0.000 nan 4.420 nan 0.000 0.271 93 P C 1.035 178.307 177.300 -0.048 0.000 1.244 93 P CA 0.176 63.233 63.100 -0.071 0.000 0.793 93 P CB 0.266 31.955 31.700 -0.019 0.000 0.984 94 H N -0.835 118.234 119.070 -0.002 0.000 2.561 94 H HA -0.027 4.530 4.556 0.002 0.000 0.289 94 H C 0.532 175.862 175.328 0.003 0.000 1.054 94 H CA 1.195 57.243 56.048 0.000 0.000 1.210 94 H CB 0.201 29.963 29.762 -0.000 0.000 1.353 94 H HN 0.444 nan 8.280 nan 0.000 0.601 95 Q N -0.788 119.070 119.800 0.098 0.000 2.633 95 Q HA 0.331 4.672 4.340 0.002 0.000 0.289 95 Q C -0.661 175.361 176.000 0.038 0.000 0.940 95 Q CA -0.852 54.989 55.803 0.064 0.000 0.785 95 Q CB 2.075 30.851 28.738 0.064 0.000 1.467 95 Q HN 0.132 nan 8.270 nan 0.000 0.401 96 R N 1.200 121.720 120.500 0.032 0.000 2.298 96 R HA 0.477 4.818 4.340 0.002 0.000 0.310 96 R C -0.483 175.833 176.300 0.028 0.000 1.068 96 R CA -0.119 55.996 56.100 0.025 0.000 0.957 96 R CB 0.471 30.785 30.300 0.022 0.000 1.003 96 R HN 0.475 nan 8.270 nan 0.000 0.454 97 R N -0.371 120.143 120.500 0.024 0.000 2.707 97 R HA 0.591 4.932 4.340 0.002 0.000 0.272 97 R C -1.390 174.923 176.300 0.022 0.000 1.011 97 R CA -0.881 55.236 56.100 0.028 0.000 0.893 97 R CB 1.981 32.298 30.300 0.030 0.000 1.233 97 R HN 0.442 nan 8.270 nan 0.000 0.464 98 S N 2.291 118.008 115.700 0.030 0.000 2.614 98 S HA 0.568 5.039 4.470 0.002 0.000 0.288 98 S C -1.074 173.548 174.600 0.037 0.000 1.137 98 S CA -0.810 57.405 58.200 0.025 0.000 0.992 98 S CB 1.026 64.242 63.200 0.027 0.000 1.026 98 S HN 0.620 nan 8.310 nan 0.000 0.486 99 I N 3.420 124.003 120.570 0.021 0.000 2.530 99 I HA 0.625 4.796 4.170 0.002 0.000 0.297 99 I C -0.903 175.235 176.117 0.035 0.000 1.011 99 I CA -0.486 60.832 61.300 0.030 0.000 1.107 99 I CB 1.660 39.636 38.000 -0.040 0.000 1.285 99 I HN 0.720 nan 8.210 nan 0.000 0.436 100 E N 5.435 125.683 120.200 0.081 0.000 2.343 100 E HA 0.524 4.876 4.350 0.002 0.000 0.270 100 E C -1.680 174.991 176.600 0.118 0.000 0.895 100 E CA -0.698 55.747 56.400 0.075 0.000 0.767 100 E CB 2.440 32.185 29.700 0.074 0.000 1.248 100 E HN 0.519 nan 8.360 nan 0.000 0.440 101 c N 1.244 119.899 118.600 0.091 0.000 2.802 101 c HA 0.801 5.372 4.570 0.002 0.000 0.307 101 c C -0.451 173.731 174.090 0.153 0.000 1.222 101 c CA -0.669 55.740 56.329 0.134 0.000 1.580 101 c CB 0.127 42.655 42.510 0.030 0.000 2.119 101 c HN 0.958 nan 8.230 nan 0.000 0.479 102 c N 1.035 119.759 118.600 0.206 0.000 3.318 102 c HA 0.712 5.283 4.570 0.002 0.000 0.322 102 c C -0.131 174.077 174.090 0.197 0.000 1.398 102 c CA -0.691 55.752 56.329 0.190 0.000 1.339 102 c CB 1.665 44.258 42.510 0.139 0.000 1.668 102 c HN 0.907 nan 8.230 nan 0.000 0.462 103 R N 0.612 121.203 120.500 0.151 0.000 2.629 103 R HA 0.283 4.625 4.340 0.002 0.000 0.386 103 R C 0.210 176.568 176.300 0.097 0.000 1.071 103 R CA 0.325 56.484 56.100 0.098 0.000 1.104 103 R CB 0.688 31.050 30.300 0.104 0.000 1.370 103 R HN 1.022 nan 8.270 nan 0.000 0.574 104 T N -2.849 111.761 114.554 0.093 0.000 2.942 104 T HA 0.310 4.661 4.350 0.002 0.000 0.289 104 T C 0.247 174.995 174.700 0.081 0.000 1.044 104 T CA -0.688 61.468 62.100 0.092 0.000 1.023 104 T CB 2.070 70.989 68.868 0.086 0.000 1.123 104 T HN -0.047 nan 8.240 nan 0.000 0.512 105 N N 1.208 119.956 118.700 0.079 0.000 2.411 105 N HA 0.035 4.776 4.740 0.002 0.000 0.261 105 N C 0.654 176.210 175.510 0.076 0.000 1.248 105 N CA 0.029 53.116 53.050 0.062 0.000 0.885 105 N CB -0.105 38.420 38.487 0.062 0.000 1.062 105 N HN 0.749 nan 8.380 nan 0.000 0.471 106 L N 1.964 123.219 121.223 0.053 0.000 4.668 106 L HA -0.443 3.899 4.340 0.002 0.000 0.439 106 L C 2.176 179.086 176.870 0.067 0.000 1.120 106 L CA 0.506 55.374 54.840 0.048 0.000 0.961 106 L CB -2.718 39.358 42.059 0.028 0.000 1.918 106 L HN 0.754 nan 8.230 nan 0.000 0.926 107 c N 0.563 119.244 118.600 0.135 0.000 2.391 107 c HA -0.239 4.333 4.570 0.002 0.000 0.276 107 c C 2.410 176.600 174.090 0.166 0.000 1.191 107 c CA 1.424 57.886 56.329 0.221 0.000 1.808 107 c CB -1.359 41.250 42.510 0.165 0.000 2.095 107 c HN 0.893 nan 8.230 nan 0.000 0.478 108 N N 2.397 121.145 118.700 0.080 0.000 2.626 108 N HA -0.162 4.579 4.740 0.002 0.000 0.193 108 N C 1.541 177.020 175.510 -0.053 0.000 1.213 108 N CA 1.446 54.520 53.050 0.040 0.000 0.914 108 N CB -1.012 37.489 38.487 0.023 0.000 0.994 108 N HN 0.952 nan 8.380 nan 0.000 0.447 109 Q N -0.974 118.737 119.800 -0.149 0.000 2.331 109 Q HA -0.058 4.283 4.340 0.002 0.000 0.203 109 Q C 0.682 176.468 176.000 -0.357 0.000 0.944 109 Q CA 0.582 56.170 55.803 -0.359 0.000 0.892 109 Q CB -0.304 28.125 28.738 -0.516 0.000 0.983 109 Q HN 0.354 nan 8.270 nan 0.000 0.482 110 Y N 1.050 121.323 120.300 -0.044 0.000 2.476 110 Y HA 0.259 4.811 4.550 0.002 0.000 0.283 110 Y C 0.815 176.705 175.900 -0.016 0.000 1.109 110 Y CA -0.264 57.820 58.100 -0.027 0.000 1.246 110 Y CB 0.383 38.837 38.460 -0.011 0.000 1.068 110 Y HN -0.019 nan 8.280 nan 0.000 0.552 111 L N 1.458 122.759 121.223 0.130 0.000 2.485 111 L HA 0.077 4.419 4.340 0.002 0.000 0.275 111 L C -0.059 176.841 176.870 0.051 0.000 1.207 111 L CA 0.579 55.472 54.840 0.089 0.000 0.855 111 L CB 0.335 42.448 42.059 0.089 0.000 1.114 111 L HN 0.158 nan 8.230 nan 0.000 0.485 112 Q N 3.420 123.251 119.800 0.052 0.000 2.961 112 Q HA 0.328 4.670 4.340 0.002 0.000 0.223 112 Q C -2.485 173.540 176.000 0.041 0.000 0.859 112 Q CA -1.313 54.513 55.803 0.038 0.000 0.771 112 Q CB 1.795 30.549 28.738 0.027 0.000 1.389 112 Q HN 0.317 nan 8.270 nan 0.000 0.460 113 P HA 0.221 nan 4.420 nan 0.000 0.274 113 P C -0.951 176.370 177.300 0.036 0.000 1.246 113 P CA -0.257 62.870 63.100 0.045 0.000 0.795 113 P CB 0.910 32.643 31.700 0.055 0.000 1.006 114 T N -1.113 113.458 114.554 0.030 0.000 2.848 114 T HA 0.452 4.804 4.350 0.002 0.000 0.285 114 T C -0.152 174.562 174.700 0.023 0.000 0.995 114 T CA -0.970 61.145 62.100 0.025 0.000 0.970 114 T CB 0.486 69.367 68.868 0.020 0.000 0.976 114 T HN 0.011 nan 8.240 nan 0.000 0.441 115 L N 4.455 125.691 121.223 0.022 0.000 2.559 115 L HA 0.261 4.603 4.340 0.002 0.000 0.282 115 L C -1.614 175.266 176.870 0.016 0.000 1.232 115 L CA -1.180 53.672 54.840 0.020 0.000 0.885 115 L CB -0.531 41.540 42.059 0.020 0.000 1.131 115 L HN 0.579 nan 8.230 nan 0.000 0.498 116 P HA 0.085 nan 4.420 nan 0.000 0.263 116 P C -2.211 175.095 177.300 0.009 0.000 1.195 116 P CA -0.865 62.241 63.100 0.010 0.000 0.762 116 P CB -0.465 31.240 31.700 0.008 0.000 0.799 117 P HA 0.000 nan 4.420 nan 0.000 0.216 117 P CA 0.000 63.105 63.100 0.008 0.000 0.800 117 P CB 0.000 31.704 31.700 0.006 0.000 0.726