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 1qwx_1_B DATA FIRST_RESID 2 DATA SEQUENCE YQLQFINLVY DTTKLTHLEQ TNINLFXGNW SNHQLQKSIC IRHGDDTSHN DATA SEQUENCE QYHILFIDTA HQRIKFSSID NEEIIYILDY DDTQHILXQT SSKQGIGTSR DATA SEQUENCE PIVYERL 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.905 175.900 0.009 0.000 1.272 2 Y CA 0.000 58.111 58.100 0.017 0.000 1.940 2 Y CB 0.000 38.469 38.460 0.015 0.000 1.050 3 Q N 1.579 121.460 119.800 0.135 0.000 2.241 3 Q HA 0.598 4.938 4.340 0.000 0.000 0.254 3 Q C -1.402 174.630 176.000 0.053 0.000 0.917 3 Q CA -1.069 54.776 55.803 0.071 0.000 0.919 3 Q CB 2.508 31.267 28.738 0.036 0.000 1.237 3 Q HN 0.434 nan 8.270 nan 0.000 0.434 4 L N 2.613 123.823 121.223 -0.023 0.000 2.325 4 L HA 0.304 4.644 4.340 0.000 0.000 0.281 4 L C -0.995 175.701 176.870 -0.289 0.000 1.004 4 L CA -0.071 54.672 54.840 -0.162 0.000 0.823 4 L CB 1.742 43.654 42.059 -0.244 0.000 1.236 4 L HN 0.594 nan 8.230 nan 0.000 0.415 5 Q N 4.036 123.671 119.800 -0.275 0.000 2.293 5 Q HA 0.440 4.780 4.340 0.000 0.000 0.261 5 Q C -1.622 174.172 176.000 -0.342 0.000 0.960 5 Q CA -0.590 55.082 55.803 -0.217 0.000 0.882 5 Q CB 1.127 29.819 28.738 -0.078 0.000 1.275 5 Q HN 0.637 nan 8.270 nan 0.000 0.445 6 F N 3.893 123.874 119.950 0.052 0.000 2.408 6 F HA 0.431 4.958 4.527 0.001 0.000 0.344 6 F C 0.120 175.945 175.800 0.041 0.000 1.112 6 F CA -0.597 57.432 58.000 0.049 0.000 1.096 6 F CB 1.007 40.052 39.000 0.075 0.000 1.129 6 F HN 0.392 nan 8.300 nan 0.000 0.486 7 I N 4.173 124.807 120.570 0.106 0.000 2.405 7 I HA 0.218 4.388 4.170 0.000 0.000 0.280 7 I C -0.749 175.373 176.117 0.008 0.000 1.027 7 I CA -0.592 60.616 61.300 -0.154 0.000 1.161 7 I CB 0.714 38.397 38.000 -0.529 0.000 1.300 7 I HN 0.490 nan 8.210 nan 0.000 0.463 8 N N 7.918 126.736 118.700 0.196 0.000 2.500 8 N HA 0.360 5.101 4.740 0.000 0.000 0.236 8 N C -0.488 175.131 175.510 0.181 0.000 1.022 8 N CA -0.321 52.828 53.050 0.166 0.000 0.935 8 N CB 1.433 40.017 38.487 0.161 0.000 1.147 8 N HN 0.469 nan 8.380 nan 0.000 0.512 9 L N 1.827 123.112 121.223 0.103 0.000 2.410 9 L HA 0.226 4.566 4.340 0.000 0.000 0.273 9 L C 0.140 177.178 176.870 0.280 0.000 1.144 9 L CA -0.335 54.590 54.840 0.142 0.000 0.863 9 L CB 0.496 42.595 42.059 0.067 0.000 1.140 9 L HN 0.020 nan 8.230 nan 0.000 0.463 10 V N 5.146 125.228 119.914 0.280 0.000 2.384 10 V HA 0.512 4.632 4.120 0.000 0.000 0.287 10 V C -0.713 175.568 176.094 0.313 0.000 1.020 10 V CA -0.503 61.934 62.300 0.229 0.000 0.850 10 V CB 0.925 32.846 31.823 0.163 0.000 0.987 10 V HN 0.664 nan 8.190 nan 0.000 0.436 11 Y N 1.415 121.821 120.300 0.178 0.000 2.604 11 Y HA 0.592 5.143 4.550 0.000 0.000 0.331 11 Y C -1.136 174.865 175.900 0.168 0.000 1.158 11 Y CA -1.585 56.577 58.100 0.103 0.000 1.056 11 Y CB 1.256 39.694 38.460 -0.036 0.000 1.330 11 Y HN 0.484 nan 8.280 nan 0.000 0.457 12 D N 1.517 122.040 120.400 0.205 0.000 2.365 12 D HA 0.140 4.780 4.640 0.000 0.000 0.237 12 D C 0.802 177.217 176.300 0.191 0.000 1.190 12 D CA 0.353 54.427 54.000 0.124 0.000 0.867 12 D CB 1.807 42.663 40.800 0.093 0.000 1.050 12 D HN 0.817 nan 8.370 nan 0.000 0.491 13 T N 1.606 116.255 114.554 0.159 0.000 3.035 13 T HA -0.133 4.217 4.350 0.000 0.000 0.268 13 T C 1.756 176.516 174.700 0.099 0.000 1.109 13 T CA 1.873 64.102 62.100 0.214 0.000 1.119 13 T CB -0.043 68.956 68.868 0.219 0.000 0.900 13 T HN 0.586 nan 8.240 nan 0.000 0.503 14 T N -1.069 113.522 114.554 0.060 0.000 3.098 14 T HA 0.067 4.417 4.350 0.000 0.000 0.266 14 T C 1.576 176.285 174.700 0.014 0.000 1.145 14 T CA 0.506 62.618 62.100 0.020 0.000 1.092 14 T CB -0.142 68.734 68.868 0.012 0.000 0.908 14 T HN 0.172 nan 8.240 nan 0.000 0.526 15 K N 0.553 120.976 120.400 0.038 0.000 2.374 15 K HA 0.408 4.728 4.320 0.000 0.000 0.196 15 K C 0.501 177.107 176.600 0.010 0.000 1.023 15 K CA -0.068 56.235 56.287 0.027 0.000 1.103 15 K CB 0.183 32.711 32.500 0.046 0.000 0.848 15 K HN 0.458 nan 8.250 nan 0.000 0.528 16 L N 1.693 122.917 121.223 0.002 0.000 2.379 16 L HA 0.221 4.561 4.340 0.000 0.000 0.269 16 L C 0.987 177.819 176.870 -0.064 0.000 1.084 16 L CA -0.654 54.168 54.840 -0.030 0.000 0.802 16 L CB 1.150 43.190 42.059 -0.031 0.000 1.175 16 L HN 0.043 nan 8.230 nan 0.000 0.448 17 T N -3.399 111.122 114.554 -0.054 0.000 2.766 17 T HA 0.058 4.409 4.350 0.000 0.000 0.295 17 T C 1.260 175.929 174.700 -0.052 0.000 1.024 17 T CA -0.326 61.749 62.100 -0.042 0.000 1.018 17 T CB 0.571 69.442 68.868 0.006 0.000 1.002 17 T HN 0.479 nan 8.240 nan 0.000 0.532 18 H N 0.077 119.137 119.070 -0.017 0.000 2.352 18 H HA -0.066 4.490 4.556 0.000 0.000 0.299 18 H C 1.983 177.291 175.328 -0.034 0.000 1.097 18 H CA 1.725 57.762 56.048 -0.018 0.000 1.311 18 H CB -0.098 29.655 29.762 -0.015 0.000 1.377 18 H HN 0.417 nan 8.280 nan 0.000 0.504 19 L N 1.563 122.839 121.223 0.088 0.000 2.093 19 L HA -0.107 4.233 4.340 0.000 0.000 0.208 19 L C 2.129 178.976 176.870 -0.038 0.000 1.085 19 L CA 1.436 56.282 54.840 0.009 0.000 0.755 19 L CB -0.337 41.716 42.059 -0.009 0.000 0.904 19 L HN 0.129 nan 8.230 nan 0.000 0.435 20 E N -1.002 119.166 120.200 -0.054 0.000 2.077 20 E HA -0.266 4.084 4.350 0.000 0.000 0.193 20 E C 2.135 178.671 176.600 -0.107 0.000 0.989 20 E CA 1.467 57.805 56.400 -0.104 0.000 0.800 20 E CB -0.113 29.516 29.700 -0.118 0.000 0.746 20 E HN 0.646 nan 8.360 nan 0.000 0.452 21 Q N -0.204 119.556 119.800 -0.067 0.000 2.046 21 Q HA -0.150 4.190 4.340 0.000 0.000 0.200 21 Q C 2.513 178.492 176.000 -0.036 0.000 0.975 21 Q CA 1.848 57.625 55.803 -0.044 0.000 0.836 21 Q CB -0.291 28.441 28.738 -0.011 0.000 0.896 21 Q HN 0.319 nan 8.270 nan 0.000 0.428 22 T N -0.187 114.350 114.554 -0.029 0.000 2.833 22 T HA -0.182 4.168 4.350 0.000 0.000 0.269 22 T C 1.616 176.256 174.700 -0.101 0.000 1.054 22 T CA 1.446 63.515 62.100 -0.052 0.000 1.135 22 T CB -0.267 68.572 68.868 -0.048 0.000 0.869 22 T HN 0.257 nan 8.240 nan 0.000 0.466 23 N N 0.535 119.179 118.700 -0.094 0.000 2.106 23 N HA -0.050 4.690 4.740 0.000 0.000 0.188 23 N C 2.086 177.600 175.510 0.006 0.000 1.029 23 N CA 1.580 54.577 53.050 -0.089 0.000 0.848 23 N CB -0.229 38.220 38.487 -0.063 0.000 1.007 23 N HN 0.508 nan 8.380 nan 0.000 0.423 24 I N 1.493 122.052 120.570 -0.017 0.000 2.226 24 I HA -0.249 3.921 4.170 0.000 0.000 0.245 24 I C 1.570 177.748 176.117 0.102 0.000 1.100 24 I CA 0.866 62.185 61.300 0.032 0.000 1.374 24 I CB -0.353 37.510 38.000 -0.228 0.000 1.057 24 I HN 0.143 nan 8.210 nan 0.000 0.413 25 N N 0.884 119.590 118.700 0.010 0.000 2.364 25 N HA -0.103 4.637 4.740 0.000 0.000 0.183 25 N C 1.850 177.340 175.510 -0.033 0.000 1.022 25 N CA 0.984 54.047 53.050 0.022 0.000 0.883 25 N CB -0.357 38.135 38.487 0.009 0.000 0.965 25 N HN 0.372 nan 8.380 nan 0.000 0.438 26 L N -0.676 120.409 121.223 -0.231 0.000 2.187 26 L HA -0.100 4.240 4.340 0.000 0.000 0.213 26 L C 0.523 177.198 176.870 -0.325 0.000 1.100 26 L CA 0.833 55.361 54.840 -0.520 0.000 0.765 26 L CB -0.332 40.967 42.059 -1.268 0.000 0.904 26 L HN 0.004 nan 8.230 nan 0.000 0.437 30 N N -0.072 118.338 118.700 -0.482 0.000 2.392 30 N HA 0.562 5.302 4.740 0.000 0.000 0.283 30 N C -1.642 173.562 175.510 -0.510 0.000 1.003 30 N CA -0.138 52.728 53.050 -0.305 0.000 0.892 30 N CB 2.017 40.399 38.487 -0.176 0.000 1.193 30 N HN 0.454 nan 8.380 nan 0.000 0.487 31 W N 0.540 121.852 121.300 0.020 0.000 3.032 31 W HA 0.443 5.103 4.660 0.000 0.000 0.335 31 W C -0.042 176.577 176.519 0.168 0.000 1.154 31 W CA -0.646 56.746 57.345 0.079 0.000 1.204 31 W CB 1.489 31.009 29.460 0.100 0.000 1.416 31 W HN 0.376 nan 8.180 nan 0.000 0.521 32 S N 1.387 117.327 115.700 0.399 0.000 2.564 32 S HA 0.573 5.044 4.470 0.000 0.000 0.274 32 S C -1.474 173.164 174.600 0.063 0.000 1.124 32 S CA -0.937 57.440 58.200 0.295 0.000 0.869 32 S CB 2.106 65.380 63.200 0.124 0.000 1.105 32 S HN 0.492 nan 8.310 nan 0.000 0.472 33 N N 0.405 119.052 118.700 -0.088 0.000 2.442 33 N HA 0.256 4.997 4.740 0.000 0.000 0.274 33 N C 0.256 175.681 175.510 -0.142 0.000 1.002 33 N CA -0.355 52.498 53.050 -0.329 0.000 0.910 33 N CB 0.980 39.022 38.487 -0.741 0.000 1.244 33 N HN 0.751 nan 8.380 nan 0.000 0.492 34 H N 2.776 121.857 119.070 0.018 0.000 2.353 34 H HA -0.088 4.469 4.556 0.001 0.000 0.300 34 H C 0.888 176.169 175.328 -0.078 0.000 1.090 34 H CA 1.843 57.935 56.048 0.075 0.000 1.327 34 H CB 0.473 30.288 29.762 0.089 0.000 1.383 34 H HN 0.674 nan 8.280 nan 0.000 0.508 35 Q N 0.114 119.934 119.800 0.034 0.000 2.172 35 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 35 Q C 2.318 178.258 176.000 -0.099 0.000 0.964 35 Q CA 0.734 56.519 55.803 -0.029 0.000 0.855 35 Q CB 0.105 28.829 28.738 -0.023 0.000 0.918 35 Q HN 0.342 nan 8.270 nan 0.000 0.444 36 L N 0.304 121.438 121.223 -0.149 0.000 2.509 36 L HA 0.012 4.352 4.340 0.000 0.000 0.222 36 L C 0.170 176.879 176.870 -0.269 0.000 1.123 36 L CA 0.058 54.804 54.840 -0.157 0.000 0.856 36 L CB -0.008 41.982 42.059 -0.116 0.000 0.985 36 L HN 0.245 nan 8.230 nan 0.000 0.456 37 Q N 0.658 120.147 119.800 -0.518 0.000 2.451 37 Q HA -0.238 4.103 4.340 0.000 0.000 0.305 37 Q C -0.170 175.394 176.000 -0.727 0.000 1.345 37 Q CA 0.730 55.839 55.803 -1.157 0.000 0.854 37 Q CB -1.262 27.055 28.738 -0.701 0.000 1.162 37 Q HN 0.243 nan 8.270 nan 0.000 0.440 38 K N 0.162 120.354 120.400 -0.348 0.000 2.427 38 K HA 0.606 4.926 4.320 0.000 0.000 0.252 38 K C -1.306 175.453 176.600 0.265 0.000 0.931 38 K CA -0.482 55.824 56.287 0.031 0.000 0.793 38 K CB 2.398 34.951 32.500 0.088 0.000 1.211 38 K HN 0.050 nan 8.250 nan 0.000 0.426 39 S N 4.070 119.921 115.700 0.252 0.000 2.568 39 S HA 0.787 5.257 4.470 0.000 0.000 0.293 39 S C -0.900 173.753 174.600 0.088 0.000 1.089 39 S CA -0.927 57.413 58.200 0.233 0.000 0.945 39 S CB 0.367 63.660 63.200 0.155 0.000 1.077 39 S HN 0.579 nan 8.310 nan 0.000 0.485 40 I N 0.934 121.552 120.570 0.079 0.000 2.545 40 I HA 0.683 4.853 4.170 0.000 0.000 0.292 40 I C -0.814 175.325 176.117 0.036 0.000 1.040 40 I CA -0.883 60.393 61.300 -0.039 0.000 1.068 40 I CB 1.497 39.399 38.000 -0.163 0.000 1.251 40 I HN 0.620 nan 8.210 nan 0.000 0.424 41 C N 7.893 127.164 119.300 -0.048 0.000 2.271 41 C HA 0.646 5.106 4.460 0.000 0.000 0.323 41 C C -0.071 174.992 174.990 0.122 0.000 1.245 41 C CA -0.449 58.603 59.018 0.058 0.000 1.548 41 C CB -0.618 27.149 27.740 0.045 0.000 2.214 41 C HN 0.764 nan 8.230 nan 0.000 0.477 42 I N 6.957 127.627 120.570 0.168 0.000 2.321 42 I HA 0.553 4.723 4.170 0.000 0.000 0.291 42 I C 0.330 176.531 176.117 0.140 0.000 0.998 42 I CA -0.131 61.236 61.300 0.112 0.000 1.227 42 I CB 0.705 38.785 38.000 0.133 0.000 1.368 42 I HN 0.635 nan 8.210 nan 0.000 0.466 43 R N 2.988 123.556 120.500 0.114 0.000 2.799 43 R HA 0.377 4.717 4.340 0.000 0.000 0.270 43 R C -0.881 175.520 176.300 0.169 0.000 1.010 43 R CA -1.025 55.159 56.100 0.139 0.000 0.916 43 R CB 2.278 32.654 30.300 0.126 0.000 1.228 43 R HN 0.586 nan 8.270 nan 0.000 0.469 44 H N 0.255 119.352 119.070 0.045 0.000 2.705 44 H HA 0.285 4.841 4.556 0.000 0.000 0.291 44 H C -0.021 175.273 175.328 -0.057 0.000 1.085 44 H CA -0.431 55.609 56.048 -0.012 0.000 1.357 44 H CB 0.795 30.514 29.762 -0.073 0.000 1.419 44 H HN 0.737 nan 8.280 nan 0.000 0.462 45 G N 3.443 112.308 108.800 0.108 0.000 2.574 45 G HA2 0.277 4.237 3.960 0.000 0.000 0.248 45 G HA3 0.277 4.237 3.960 0.000 0.000 0.248 45 G C -0.759 174.068 174.900 -0.122 0.000 1.422 45 G CA -0.246 44.842 45.100 -0.019 0.000 1.051 45 G HN 0.798 nan 8.290 nan 0.000 0.560 46 D N -3.521 116.825 120.400 -0.089 0.000 2.812 46 D HA 0.253 4.893 4.640 0.000 0.000 0.318 46 D C 0.127 176.393 176.300 -0.056 0.000 1.234 46 D CA -0.589 53.350 54.000 -0.103 0.000 0.989 46 D CB 0.306 41.024 40.800 -0.136 0.000 1.442 46 D HN 0.144 nan 8.370 nan 0.000 0.537 47 D N -1.062 119.305 120.400 -0.056 0.000 2.263 47 D HA -0.070 4.571 4.640 0.000 0.000 0.208 47 D C 1.281 177.544 176.300 -0.063 0.000 0.971 47 D CA 1.986 55.961 54.000 -0.041 0.000 0.867 47 D CB -0.073 40.705 40.800 -0.038 0.000 0.929 47 D HN 0.601 nan 8.370 nan 0.000 0.492 48 T N -2.892 111.611 114.554 -0.085 0.000 3.092 48 T HA 0.189 4.539 4.350 0.000 0.000 0.258 48 T C 0.839 175.429 174.700 -0.183 0.000 1.031 48 T CA -0.450 61.576 62.100 -0.124 0.000 0.925 48 T CB 0.405 69.208 68.868 -0.107 0.000 1.036 48 T HN -0.254 nan 8.240 nan 0.000 0.544 49 S N 1.950 117.571 115.700 -0.132 0.000 2.573 49 S HA 0.170 4.640 4.470 0.000 0.000 0.277 49 S C 0.275 174.764 174.600 -0.184 0.000 1.346 49 S CA -0.413 57.715 58.200 -0.119 0.000 1.034 49 S CB 0.166 63.349 63.200 -0.029 0.000 0.879 49 S HN 0.463 nan 8.310 nan 0.000 0.528 50 H N 1.340 120.397 119.070 -0.022 0.000 2.534 50 H HA 0.182 4.739 4.556 0.001 0.000 0.364 50 H C 0.488 175.840 175.328 0.039 0.000 1.328 50 H CA -0.177 55.869 56.048 -0.003 0.000 1.415 50 H CB 0.138 29.890 29.762 -0.016 0.000 1.573 50 H HN 0.730 nan 8.280 nan 0.000 0.601 51 N N 0.364 119.187 118.700 0.204 0.000 2.725 51 N HA -0.205 4.535 4.740 0.000 0.000 0.251 51 N C -0.769 174.875 175.510 0.223 0.000 1.031 51 N CA 0.228 53.410 53.050 0.219 0.000 0.720 51 N CB -0.797 37.891 38.487 0.334 0.000 0.930 51 N HN 0.445 nan 8.380 nan 0.000 0.543 52 Q N 0.276 120.110 119.800 0.058 0.000 2.261 52 Q HA 0.404 4.744 4.340 0.000 0.000 0.252 52 Q C -0.791 175.174 176.000 -0.058 0.000 0.915 52 Q CA 0.014 55.867 55.803 0.082 0.000 0.915 52 Q CB 0.785 29.541 28.738 0.031 0.000 1.204 52 Q HN 0.286 nan 8.270 nan 0.000 0.421 53 Y N 0.058 120.424 120.300 0.110 0.000 2.462 53 Y HA 0.246 4.797 4.550 0.000 0.000 0.346 53 Y C -0.441 175.576 175.900 0.195 0.000 0.976 53 Y CA -0.944 57.255 58.100 0.165 0.000 1.044 53 Y CB 1.553 40.072 38.460 0.098 0.000 1.230 53 Y HN 0.630 nan 8.280 nan 0.000 0.455 54 H N 2.779 122.012 119.070 0.272 0.000 2.458 54 H HA 0.548 5.104 4.556 0.000 0.000 0.330 54 H C -0.905 174.576 175.328 0.254 0.000 1.111 54 H CA -0.571 55.605 56.048 0.212 0.000 1.245 54 H CB 0.715 30.567 29.762 0.150 0.000 1.456 54 H HN 0.623 nan 8.280 nan 0.000 0.488 55 I N 7.059 127.418 120.570 -0.351 0.000 2.371 55 I HA -0.018 4.152 4.170 0.000 0.000 0.290 55 I C 0.734 176.636 176.117 -0.357 0.000 1.028 55 I CA -0.015 61.153 61.300 -0.219 0.000 1.345 55 I CB 1.086 38.950 38.000 -0.226 0.000 1.407 55 I HN 0.662 nan 8.210 nan 0.000 0.501 56 L N 6.258 127.451 121.223 -0.050 0.000 2.298 56 L HA 0.221 4.561 4.340 0.000 0.000 0.209 56 L C -0.076 176.895 176.870 0.168 0.000 1.084 56 L CA 0.646 55.519 54.840 0.055 0.000 0.816 56 L CB 0.187 42.315 42.059 0.114 0.000 0.967 56 L HN 0.450 nan 8.230 nan 0.000 0.460 57 F N -0.032 119.886 119.950 -0.055 0.000 2.622 57 F HA 0.474 5.001 4.527 0.000 0.000 0.318 57 F C -1.392 174.375 175.800 -0.054 0.000 1.135 57 F CA -1.156 56.818 58.000 -0.043 0.000 1.015 57 F CB 1.329 40.315 39.000 -0.024 0.000 1.275 57 F HN -0.273 nan 8.300 nan 0.000 0.457 58 I N 4.926 125.101 120.570 -0.658 0.000 2.359 58 I HA 0.241 4.412 4.170 0.000 0.000 0.284 58 I C -0.844 174.740 176.117 -0.888 0.000 1.018 58 I CA -0.522 60.440 61.300 -0.563 0.000 1.173 58 I CB 1.158 38.941 38.000 -0.362 0.000 1.326 58 I HN 0.393 nan 8.210 nan 0.000 0.462 59 D N 5.067 125.085 120.400 -0.636 0.000 2.468 59 D HA 0.082 4.723 4.640 0.000 0.000 0.218 59 D C 1.334 177.547 176.300 -0.146 0.000 1.155 59 D CA -0.236 53.531 54.000 -0.389 0.000 0.924 59 D CB 1.044 41.896 40.800 0.086 0.000 1.029 59 D HN 0.636 nan 8.370 nan 0.000 0.515 60 T N 0.321 114.768 114.554 -0.179 0.000 3.023 60 T HA 0.039 4.389 4.350 0.000 0.000 0.266 60 T C 1.801 176.437 174.700 -0.108 0.000 1.093 60 T CA 0.622 62.655 62.100 -0.112 0.000 1.129 60 T CB 0.120 68.922 68.868 -0.110 0.000 0.899 60 T HN 0.222 nan 8.240 nan 0.000 0.491 61 A N 1.594 124.315 122.820 -0.166 0.000 1.929 61 A HA -0.045 4.275 4.320 0.000 0.000 0.216 61 A C 1.983 179.311 177.584 -0.426 0.000 1.176 61 A CA 0.968 52.804 52.037 -0.335 0.000 0.628 61 A CB -0.524 18.184 19.000 -0.487 0.000 0.816 61 A HN 0.719 nan 8.150 nan 0.000 0.444 62 H N -1.274 117.833 119.070 0.062 0.000 2.784 62 H HA 0.224 4.780 4.556 0.001 0.000 0.273 62 H C -0.478 174.917 175.328 0.111 0.000 1.112 62 H CA 0.292 56.391 56.048 0.084 0.000 1.162 62 H CB 0.082 29.901 29.762 0.095 0.000 1.586 62 H HN 0.639 nan 8.280 nan 0.000 0.548 63 Q N 1.150 121.047 119.800 0.162 0.000 2.454 63 Q HA -0.194 4.146 4.340 0.000 0.000 0.341 63 Q C -0.543 175.671 176.000 0.357 0.000 1.437 63 Q CA 0.604 56.518 55.803 0.186 0.000 0.935 63 Q CB -0.999 27.828 28.738 0.148 0.000 1.164 63 Q HN 0.496 nan 8.270 nan 0.000 0.373 64 R N 0.546 121.209 120.500 0.272 0.000 2.808 64 R HA 0.829 5.169 4.340 0.000 0.000 0.272 64 R C -0.205 176.096 176.300 0.001 0.000 0.995 64 R CA -0.940 55.276 56.100 0.193 0.000 0.917 64 R CB 1.656 32.046 30.300 0.149 0.000 1.217 64 R HN 0.346 nan 8.270 nan 0.000 0.471 65 I N -2.085 118.340 120.570 -0.242 0.000 2.785 65 I HA 0.615 4.785 4.170 0.000 0.000 0.302 65 I C -1.164 174.904 176.117 -0.082 0.000 1.069 65 I CA -1.096 60.092 61.300 -0.186 0.000 1.045 65 I CB 2.484 40.317 38.000 -0.280 0.000 1.236 65 I HN 0.346 nan 8.210 nan 0.000 0.429 66 K N 4.462 124.886 120.400 0.040 0.000 2.371 66 K HA 0.766 5.086 4.320 0.000 0.000 0.251 66 K C -1.514 175.161 176.600 0.125 0.000 0.934 66 K CA -0.549 55.732 56.287 -0.010 0.000 0.798 66 K CB 2.551 35.078 32.500 0.044 0.000 1.204 66 K HN 0.687 nan 8.250 nan 0.000 0.427 67 F N -1.783 118.198 119.950 0.052 0.000 2.713 67 F HA 0.609 5.136 4.527 0.000 0.000 0.311 67 F C -1.095 174.875 175.800 0.284 0.000 1.141 67 F CA -1.001 57.073 58.000 0.122 0.000 0.939 67 F CB 1.292 40.343 39.000 0.086 0.000 1.325 67 F HN 0.451 nan 8.300 nan 0.000 0.453 68 S N 0.028 116.069 115.700 0.569 0.000 2.569 68 S HA 0.653 5.124 4.470 0.000 0.000 0.280 68 S C -0.835 174.050 174.600 0.474 0.000 1.111 68 S CA -0.678 57.818 58.200 0.494 0.000 0.887 68 S CB 1.361 64.703 63.200 0.237 0.000 1.095 68 S HN 1.141 nan 8.310 nan 0.000 0.476 69 S N 0.642 116.490 115.700 0.246 0.000 2.560 69 S HA 0.132 4.602 4.470 0.000 0.000 0.284 69 S C 1.498 176.040 174.600 -0.096 0.000 1.327 69 S CA -0.379 57.619 58.200 -0.336 0.000 1.055 69 S CB -0.531 62.471 63.200 -0.331 0.000 0.868 69 S HN 0.953 nan 8.310 nan 0.000 0.506 70 I N 1.080 121.570 120.570 -0.133 0.000 2.567 70 I HA -0.025 4.145 4.170 0.000 0.000 0.257 70 I C 0.873 176.965 176.117 -0.042 0.000 1.184 70 I CA 1.321 62.597 61.300 -0.040 0.000 1.451 70 I CB -0.255 37.728 38.000 -0.027 0.000 1.089 70 I HN 0.436 nan 8.210 nan 0.000 0.441 71 D N 1.026 121.389 120.400 -0.062 0.000 2.349 71 D HA 0.023 4.663 4.640 0.000 0.000 0.215 71 D C 0.085 176.381 176.300 -0.007 0.000 1.016 71 D CA 0.634 54.616 54.000 -0.029 0.000 0.870 71 D CB -0.099 40.685 40.800 -0.026 0.000 0.917 71 D HN 0.394 nan 8.370 nan 0.000 0.524 72 N N 0.717 119.418 118.700 0.002 0.000 2.793 72 N HA -0.044 4.696 4.740 0.000 0.000 0.251 72 N C 0.483 176.013 175.510 0.034 0.000 1.308 72 N CA -0.141 52.922 53.050 0.022 0.000 0.781 72 N CB 0.909 39.420 38.487 0.039 0.000 1.439 72 N HN -0.056 nan 8.380 nan 0.000 0.562 73 E N 0.644 120.857 120.200 0.023 0.000 2.418 73 E HA -0.153 4.198 4.350 0.000 0.000 0.197 73 E C 0.703 177.309 176.600 0.011 0.000 1.026 73 E CA 0.764 57.183 56.400 0.030 0.000 0.862 73 E CB 0.282 29.994 29.700 0.020 0.000 0.799 73 E HN 0.450 nan 8.360 nan 0.000 0.518 74 E N 1.346 121.544 120.200 -0.004 0.000 2.107 74 E HA 0.010 4.361 4.350 0.000 0.000 0.191 74 E C 0.385 176.947 176.600 -0.064 0.000 0.982 74 E CA 0.634 57.018 56.400 -0.027 0.000 0.809 74 E CB 0.088 29.774 29.700 -0.023 0.000 0.756 74 E HN 0.347 nan 8.360 nan 0.000 0.459 75 I N 1.950 122.472 120.570 -0.079 0.000 2.342 75 I HA 0.224 4.395 4.170 0.000 0.000 0.291 75 I C -0.153 175.780 176.117 -0.306 0.000 1.010 75 I CA -0.413 60.762 61.300 -0.209 0.000 1.308 75 I CB 1.105 38.979 38.000 -0.209 0.000 1.400 75 I HN -0.022 nan 8.210 nan 0.000 0.488 76 I N 6.609 126.946 120.570 -0.388 0.000 2.377 76 I HA 0.297 4.467 4.170 0.000 0.000 0.293 76 I C -0.946 174.787 176.117 -0.639 0.000 0.987 76 I CA -0.697 60.382 61.300 -0.369 0.000 1.185 76 I CB 1.238 39.114 38.000 -0.206 0.000 1.341 76 I HN 0.362 nan 8.210 nan 0.000 0.455 77 Y N 6.130 126.187 120.300 -0.405 0.000 2.330 77 Y HA 0.556 5.107 4.550 0.000 0.000 0.336 77 Y C -0.221 175.248 175.900 -0.719 0.000 1.036 77 Y CA -0.704 57.015 58.100 -0.634 0.000 1.125 77 Y CB 1.296 39.149 38.460 -1.012 0.000 1.194 77 Y HN 0.316 nan 8.280 nan 0.000 0.469 78 I N 4.428 124.804 120.570 -0.324 0.000 2.406 78 I HA 0.362 4.532 4.170 0.000 0.000 0.290 78 I C -0.883 175.110 176.117 -0.207 0.000 0.999 78 I CA -0.352 60.800 61.300 -0.247 0.000 1.124 78 I CB 1.281 39.200 38.000 -0.134 0.000 1.289 78 I HN 0.384 nan 8.210 nan 0.000 0.441 79 L N 5.435 126.507 121.223 -0.252 0.000 2.322 79 L HA 0.544 4.885 4.340 0.000 0.000 0.281 79 L C -0.966 175.846 176.870 -0.095 0.000 1.014 79 L CA -0.720 53.976 54.840 -0.241 0.000 0.815 79 L CB 1.385 43.119 42.059 -0.542 0.000 1.247 79 L HN 0.500 nan 8.230 nan 0.000 0.421 80 D N 2.137 122.619 120.400 0.135 0.000 2.308 80 D HA 0.182 4.822 4.640 0.000 0.000 0.242 80 D C -0.757 175.789 176.300 0.410 0.000 1.059 80 D CA -0.353 53.804 54.000 0.262 0.000 0.830 80 D CB 2.189 43.070 40.800 0.135 0.000 1.161 80 D HN 0.230 nan 8.370 nan 0.000 0.494 81 Y N 1.919 122.413 120.300 0.322 0.000 2.425 81 Y HA 0.014 4.564 4.550 0.001 0.000 0.331 81 Y C 0.947 176.880 175.900 0.056 0.000 1.157 81 Y CA 0.536 58.671 58.100 0.059 0.000 1.372 81 Y CB 1.027 39.413 38.460 -0.124 0.000 1.253 81 Y HN 0.338 nan 8.280 nan 0.000 0.536 82 D N 1.398 121.519 120.400 -0.464 0.000 3.161 82 D HA 0.050 4.690 4.640 0.000 0.000 0.287 82 D C -0.608 175.364 176.300 -0.546 0.000 1.343 82 D CA 1.166 54.972 54.000 -0.324 0.000 1.070 82 D CB 0.195 40.908 40.800 -0.145 0.000 1.188 82 D HN 0.695 nan 8.370 nan 0.000 0.409 83 D N -2.425 117.583 120.400 -0.653 0.000 2.812 83 D HA 0.147 4.787 4.640 0.000 0.000 0.318 83 D C 0.859 176.959 176.300 -0.333 0.000 1.234 83 D CA 0.238 53.965 54.000 -0.455 0.000 0.989 83 D CB 0.274 41.038 40.800 -0.060 0.000 1.442 83 D HN 0.003 nan 8.370 nan 0.000 0.537 84 T N -3.057 111.532 114.554 0.058 0.000 2.897 84 T HA -0.164 4.187 4.350 0.000 0.000 0.271 84 T C 0.955 175.757 174.700 0.170 0.000 1.084 84 T CA 1.140 63.363 62.100 0.206 0.000 1.123 84 T CB -0.260 68.697 68.868 0.149 0.000 0.865 84 T HN 0.329 nan 8.240 nan 0.000 0.496 85 Q N 0.253 120.112 119.800 0.099 0.000 2.247 85 Q HA 0.249 4.589 4.340 0.000 0.000 0.211 85 Q C -0.510 175.352 176.000 -0.229 0.000 0.861 85 Q CA 0.281 56.044 55.803 -0.067 0.000 0.949 85 Q CB 0.546 29.175 28.738 -0.182 0.000 1.115 85 Q HN 0.772 nan 8.270 nan 0.000 0.507 86 H N -0.095 119.110 119.070 0.225 0.000 2.856 86 H HA 0.551 5.107 4.556 0.000 0.000 0.355 86 H C -0.404 174.863 175.328 -0.100 0.000 1.079 86 H CA -0.684 55.444 56.048 0.133 0.000 1.240 86 H CB 1.730 31.508 29.762 0.026 0.000 1.701 86 H HN 0.034 nan 8.280 nan 0.000 0.527 87 I N 0.008 120.548 120.570 -0.050 0.000 3.042 87 I HA 0.707 4.877 4.170 0.000 0.000 0.310 87 I C -1.417 174.721 176.117 0.035 0.000 1.117 87 I CA -1.231 59.992 61.300 -0.129 0.000 1.003 87 I CB 1.819 39.574 38.000 -0.409 0.000 1.228 87 I HN 0.264 nan 8.210 nan 0.000 0.443 91 T N -2.093 112.414 114.554 -0.078 0.000 2.863 91 T HA 0.840 5.190 4.350 0.000 0.000 0.285 91 T C -0.425 174.174 174.700 -0.169 0.000 1.009 91 T CA -0.538 61.451 62.100 -0.184 0.000 0.989 91 T CB 2.046 70.810 68.868 -0.174 0.000 1.004 91 T HN 0.425 nan 8.240 nan 0.000 0.455 92 S N 0.941 116.509 115.700 -0.219 0.000 2.971 92 S HA 0.937 5.407 4.470 0.000 0.000 0.320 92 S C -1.060 173.436 174.600 -0.173 0.000 1.111 92 S CA -0.235 57.869 58.200 -0.159 0.000 0.870 92 S CB 1.147 64.266 63.200 -0.135 0.000 1.331 92 S HN 1.536 nan 8.310 nan 0.000 0.635 93 S N 0.065 115.689 115.700 -0.127 0.000 2.570 93 S HA 0.488 4.958 4.470 0.000 0.000 0.270 93 S C -0.010 174.542 174.600 -0.081 0.000 1.149 93 S CA -0.672 57.463 58.200 -0.109 0.000 0.837 93 S CB 1.558 64.706 63.200 -0.087 0.000 1.124 93 S HN 0.724 nan 8.310 nan 0.000 0.465 94 K N 0.241 120.603 120.400 -0.065 0.000 2.103 94 K HA 0.108 4.428 4.320 0.000 0.000 0.204 94 K C 1.336 177.911 176.600 -0.041 0.000 1.052 94 K CA 1.569 57.828 56.287 -0.047 0.000 0.945 94 K CB -0.060 32.421 32.500 -0.031 0.000 0.722 94 K HN 0.707 nan 8.250 nan 0.000 0.443 95 Q N -1.158 118.618 119.800 -0.040 0.000 2.103 95 Q HA 0.209 4.549 4.340 0.000 0.000 0.219 95 Q C 0.139 176.119 176.000 -0.033 0.000 0.784 95 Q CA -0.173 55.610 55.803 -0.033 0.000 1.014 95 Q CB 1.804 30.527 28.738 -0.025 0.000 1.183 95 Q HN 0.264 nan 8.270 nan 0.000 0.469 96 G N 0.609 109.385 108.800 -0.040 0.000 2.532 96 G HA2 0.513 4.473 3.960 0.000 0.000 0.291 96 G HA3 0.513 4.473 3.960 0.000 0.000 0.291 96 G C -0.346 174.531 174.900 -0.039 0.000 1.349 96 G CA -0.398 44.679 45.100 -0.038 0.000 1.038 96 G HN 0.012 nan 8.290 nan 0.000 0.518 97 I N 0.774 121.323 120.570 -0.036 0.000 2.404 97 I HA 0.622 4.792 4.170 0.000 0.000 0.293 97 I C 0.780 176.874 176.117 -0.038 0.000 0.992 97 I CA 0.115 61.394 61.300 -0.034 0.000 1.149 97 I CB 0.075 38.058 38.000 -0.027 0.000 1.315 97 I HN 1.098 nan 8.210 nan 0.000 0.446 98 G N 4.595 113.370 108.800 -0.041 0.000 2.662 98 G HA2 -0.039 3.922 3.960 0.000 0.000 0.686 98 G HA3 -0.039 3.922 3.960 0.000 0.000 0.686 98 G C -0.756 174.113 174.900 -0.052 0.000 1.271 98 G CA -0.944 44.131 45.100 -0.041 0.000 0.816 98 G HN 0.664 nan 8.290 nan 0.000 0.608 99 T N 0.591 115.116 114.554 -0.049 0.000 2.916 99 T HA 0.736 5.086 4.350 0.000 0.000 0.298 99 T C 0.589 175.262 174.700 -0.044 0.000 1.031 99 T CA 0.243 62.308 62.100 -0.058 0.000 0.993 99 T CB 1.499 70.331 68.868 -0.060 0.000 1.045 99 T HN 1.789 nan 8.240 nan 0.000 0.454 100 S N 2.987 118.660 115.700 -0.044 0.000 2.614 100 S HA 0.474 4.944 4.470 0.000 0.000 0.265 100 S C 0.181 174.771 174.600 -0.017 0.000 1.303 100 S CA -0.819 57.365 58.200 -0.026 0.000 1.000 100 S CB 0.444 63.633 63.200 -0.018 0.000 0.935 100 S HN 0.614 nan 8.310 nan 0.000 0.551 101 R N 1.338 121.834 120.500 -0.007 0.000 2.543 101 R HA 0.334 4.675 4.340 0.000 0.000 0.277 101 R C -2.356 173.950 176.300 0.011 0.000 1.074 101 R CA -1.422 54.677 56.100 -0.002 0.000 1.076 101 R CB -0.332 29.967 30.300 -0.001 0.000 0.993 101 R HN 0.514 nan 8.270 nan 0.000 0.459 102 P HA 0.048 nan 4.420 nan 0.000 0.268 102 P C -0.528 176.798 177.300 0.043 0.000 1.205 102 P CA 0.386 63.506 63.100 0.032 0.000 0.771 102 P CB 0.543 32.259 31.700 0.027 0.000 0.858 103 I N 2.364 122.983 120.570 0.082 0.000 2.433 103 I HA 0.222 4.392 4.170 0.000 0.000 0.292 103 I C -0.048 176.133 176.117 0.106 0.000 1.001 103 I CA -1.260 60.081 61.300 0.068 0.000 1.119 103 I CB 2.063 40.121 38.000 0.097 0.000 1.289 103 I HN -0.023 nan 8.210 nan 0.000 0.438 104 V N 6.887 126.812 119.914 0.018 0.000 2.530 104 V HA 0.152 4.273 4.120 0.000 0.000 0.282 104 V C -0.709 175.364 176.094 -0.035 0.000 1.048 104 V CA -0.054 62.286 62.300 0.067 0.000 0.997 104 V CB 0.500 32.365 31.823 0.070 0.000 0.987 104 V HN 0.413 nan 8.190 nan 0.000 0.477 105 Y N 2.623 122.976 120.300 0.088 0.000 2.364 105 Y HA 0.459 5.009 4.550 0.001 0.000 0.340 105 Y C 0.326 176.368 175.900 0.238 0.000 0.975 105 Y CA -0.517 57.664 58.100 0.135 0.000 1.089 105 Y CB 1.715 40.240 38.460 0.109 0.000 1.192 105 Y HN 0.602 nan 8.280 nan 0.000 0.454 106 E N 3.009 123.386 120.200 0.294 0.000 2.231 106 E HA 0.291 4.642 4.350 0.000 0.000 0.277 106 E C -0.571 176.130 176.600 0.169 0.000 0.999 106 E CA -1.007 55.474 56.400 0.134 0.000 0.827 106 E CB 0.983 30.677 29.700 -0.009 0.000 1.101 106 E HN 0.553 nan 8.360 nan 0.000 0.393 107 R N 4.194 124.681 120.500 -0.023 0.000 2.449 107 R HA 0.123 4.464 4.340 0.000 0.000 0.296 107 R C -0.276 175.850 176.300 -0.291 0.000 1.047 107 R CA -0.043 55.800 56.100 -0.428 0.000 1.018 107 R CB 0.263 30.177 30.300 -0.644 0.000 0.962 107 R HN 0.499 nan 8.270 nan 0.000 0.428 108 L N 0.000 121.035 121.223 -0.313 0.000 2.949 108 L HA 0.000 4.340 4.340 0.000 0.000 0.249 108 L CA 0.000 54.710 54.840 -0.216 0.000 0.813 108 L CB 0.000 41.957 42.059 -0.169 0.000 0.961 108 L HN 0.000 nan 8.230 nan 0.000 0.502