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 1yn7_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQKTPQIQV YSRHPPENGK PNILNcYVTQ FHPPHIEIQM LKNGKKIPKV DATA SEQUENCE EMSDMSFSKD WSFYILAHTE FTPTETDTYA cRVKHDSMAE PKTVYWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.338 176.300 0.064 0.000 1.140 0 M CA 0.000 55.324 55.300 0.040 0.000 0.988 0 M CB 0.000 32.616 32.600 0.026 0.000 1.302 1 I N 3.245 123.858 120.570 0.072 0.000 2.872 1 I HA 0.367 4.537 4.170 0.000 0.000 0.287 1 I C -0.195 176.036 176.117 0.189 0.000 1.197 1 I CA 0.660 62.014 61.300 0.089 0.000 1.390 1 I CB -1.398 36.629 38.000 0.045 0.000 1.400 1 I HN 0.722 nan 8.210 nan 0.000 0.544 2 Q N 5.936 125.839 119.800 0.171 0.000 2.345 2 Q HA 0.549 4.889 4.340 0.000 0.000 0.275 2 Q C -0.978 175.153 176.000 0.219 0.000 1.063 2 Q CA -0.951 54.995 55.803 0.239 0.000 0.819 2 Q CB 3.364 32.209 28.738 0.179 0.000 1.356 2 Q HN 0.468 nan 8.270 nan 0.000 0.418 3 K N 1.389 121.965 120.400 0.293 0.000 2.507 3 K HA 0.390 4.711 4.320 0.000 0.000 0.252 3 K C -1.133 175.589 176.600 0.205 0.000 0.943 3 K CA -0.511 55.906 56.287 0.217 0.000 0.808 3 K CB 2.137 34.756 32.500 0.199 0.000 1.142 3 K HN 0.457 nan 8.250 nan 0.000 0.426 4 T N 4.926 119.563 114.554 0.139 0.000 2.916 4 T HA 0.124 4.475 4.350 0.000 0.000 0.303 4 T C -2.081 172.649 174.700 0.049 0.000 1.025 4 T CA -0.918 61.234 62.100 0.088 0.000 1.142 4 T CB 0.255 69.170 68.868 0.078 0.000 0.947 4 T HN 0.355 nan 8.240 nan 0.000 0.544 5 P HA 0.186 nan 4.420 nan 0.000 0.279 5 P C -0.682 176.639 177.300 0.035 0.000 1.239 5 P CA -0.544 62.574 63.100 0.030 0.000 0.789 5 P CB 0.843 32.447 31.700 -0.160 0.000 0.933 6 Q N 1.571 121.410 119.800 0.064 0.000 2.230 6 Q HA 0.570 4.910 4.340 0.000 0.000 0.248 6 Q C -0.307 175.717 176.000 0.040 0.000 0.915 6 Q CA -0.577 55.253 55.803 0.046 0.000 0.900 6 Q CB 1.228 29.992 28.738 0.043 0.000 1.229 6 Q HN 0.454 nan 8.270 nan 0.000 0.439 7 I N 1.640 122.242 120.570 0.052 0.000 2.582 7 I HA 0.307 4.477 4.170 0.000 0.000 0.292 7 I C -0.723 175.471 176.117 0.129 0.000 1.066 7 I CA -0.598 60.745 61.300 0.072 0.000 1.053 7 I CB 2.114 40.140 38.000 0.043 0.000 1.241 7 I HN 0.413 nan 8.210 nan 0.000 0.421 8 Q N 4.639 124.566 119.800 0.212 0.000 2.323 8 Q HA 0.620 4.960 4.340 0.000 0.000 0.271 8 Q C -1.568 174.680 176.000 0.413 0.000 1.048 8 Q CA -0.738 55.246 55.803 0.302 0.000 0.792 8 Q CB 3.561 32.485 28.738 0.310 0.000 1.280 8 Q HN 0.398 nan 8.270 nan 0.000 0.441 9 V N 4.225 124.378 119.914 0.399 0.000 2.444 9 V HA 0.593 4.713 4.120 0.000 0.000 0.294 9 V C -1.216 175.182 176.094 0.506 0.000 1.022 9 V CA -0.642 61.838 62.300 0.301 0.000 0.850 9 V CB 0.599 32.561 31.823 0.233 0.000 0.992 9 V HN 0.724 nan 8.190 nan 0.000 0.426 10 Y N 1.740 122.099 120.300 0.098 0.000 2.677 10 Y HA 0.752 5.299 4.550 -0.005 0.000 0.334 10 Y C -0.235 175.596 175.900 -0.115 0.000 1.196 10 Y CA -1.364 56.833 58.100 0.161 0.000 1.059 10 Y CB 0.885 39.448 38.460 0.172 0.000 1.315 10 Y HN 0.545 nan 8.280 nan 0.000 0.455 11 S N 1.198 116.920 115.700 0.037 0.000 2.610 11 S HA 0.405 4.875 4.470 0.000 0.000 0.273 11 S C 0.846 175.438 174.600 -0.013 0.000 1.274 11 S CA -0.401 57.745 58.200 -0.090 0.000 1.023 11 S CB 2.008 65.302 63.200 0.156 0.000 0.962 11 S HN 1.018 nan 8.310 nan 0.000 0.523 12 R N 0.728 121.117 120.500 -0.185 0.000 2.073 12 R HA 0.005 4.346 4.340 0.000 0.000 0.229 12 R C -0.037 176.115 176.300 -0.245 0.000 1.120 12 R CA 1.058 56.982 56.100 -0.295 0.000 0.967 12 R CB -0.212 29.728 30.300 -0.600 0.000 0.862 12 R HN 0.875 nan 8.270 nan 0.000 0.436 13 H N -0.586 118.525 119.070 0.068 0.000 2.616 13 H HA 0.374 4.925 4.556 -0.009 0.000 0.353 13 H C -2.385 173.003 175.328 0.100 0.000 1.170 13 H CA -2.727 53.359 56.048 0.063 0.000 1.212 13 H CB 1.306 31.084 29.762 0.026 0.000 1.653 13 H HN 0.025 nan 8.280 nan 0.000 0.537 14 P HA -0.021 nan 4.420 nan 0.000 0.264 14 P C -2.490 174.921 177.300 0.185 0.000 1.183 14 P CA -0.681 62.528 63.100 0.182 0.000 0.763 14 P CB -0.008 31.766 31.700 0.124 0.000 0.807 15 P HA 0.197 nan 4.420 nan 0.000 0.282 15 P C -0.706 176.678 177.300 0.140 0.000 1.262 15 P CA 0.276 63.520 63.100 0.241 0.000 0.773 15 P CB 0.660 32.650 31.700 0.483 0.000 0.879 16 E N 2.558 122.801 120.200 0.072 0.000 2.279 16 E HA 0.168 4.519 4.350 0.000 0.000 0.252 16 E C -0.615 175.994 176.600 0.016 0.000 0.894 16 E CA -0.610 55.815 56.400 0.041 0.000 0.785 16 E CB 1.133 30.843 29.700 0.017 0.000 1.237 16 E HN 0.461 nan 8.360 nan 0.000 0.418 17 N N 0.997 119.722 118.700 0.042 0.000 2.294 17 N HA -0.046 4.695 4.740 0.000 0.000 0.263 17 N C 1.044 176.557 175.510 0.006 0.000 1.281 17 N CA 1.130 54.202 53.050 0.037 0.000 0.846 17 N CB 0.345 38.866 38.487 0.056 0.000 1.061 17 N HN 0.859 nan 8.380 nan 0.000 0.478 18 G N 1.788 110.580 108.800 -0.015 0.000 2.217 18 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 18 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 18 G C -0.130 174.741 174.900 -0.048 0.000 0.990 18 G CA -0.155 44.932 45.100 -0.022 0.000 0.627 18 G HN 0.524 nan 8.290 nan 0.000 0.522 19 K N 1.517 121.874 120.400 -0.072 0.000 2.265 19 K HA 0.476 4.796 4.320 0.000 0.000 0.267 19 K C -2.599 173.915 176.600 -0.143 0.000 0.994 19 K CA -2.011 54.226 56.287 -0.082 0.000 0.860 19 K CB 1.967 34.433 32.500 -0.057 0.000 1.099 19 K HN -0.009 nan 8.250 nan 0.000 0.448 20 P HA -0.092 nan 4.420 nan 0.000 0.266 20 P C -0.541 176.676 177.300 -0.137 0.000 1.186 20 P CA 0.364 63.379 63.100 -0.141 0.000 0.767 20 P CB 0.489 32.150 31.700 -0.064 0.000 0.820 21 N N 1.426 120.014 118.700 -0.188 0.000 3.449 21 N HA 0.469 5.209 4.740 0.000 0.000 0.312 21 N C -1.737 173.828 175.510 0.091 0.000 1.582 21 N CA -0.419 52.598 53.050 -0.054 0.000 0.850 21 N CB 1.036 39.388 38.487 -0.226 0.000 1.822 21 N HN 0.120 nan 8.380 nan 0.000 0.577 22 I N 1.797 122.465 120.570 0.163 0.000 2.534 22 I HA 0.322 4.492 4.170 0.000 0.000 0.288 22 I C -0.932 175.096 176.117 -0.147 0.000 1.077 22 I CA -0.770 60.573 61.300 0.071 0.000 1.051 22 I CB 2.329 40.265 38.000 -0.107 0.000 1.234 22 I HN 0.329 nan 8.210 nan 0.000 0.425 23 L N 7.362 128.250 121.223 -0.558 0.000 2.289 23 L HA 0.516 4.857 4.340 0.000 0.000 0.285 23 L C -0.570 175.929 176.870 -0.617 0.000 1.049 23 L CA 0.086 54.290 54.840 -1.059 0.000 0.804 23 L CB 0.759 41.767 42.059 -1.751 0.000 1.195 23 L HN 0.471 nan 8.230 nan 0.000 0.428 24 N N 3.328 121.609 118.700 -0.698 0.000 2.361 24 N HA 0.386 5.126 4.740 0.000 0.000 0.302 24 N C -1.377 173.850 175.510 -0.471 0.000 1.074 24 N CA -0.306 52.385 53.050 -0.600 0.000 0.850 24 N CB 1.873 39.757 38.487 -1.005 0.000 1.228 24 N HN 0.638 nan 8.380 nan 0.000 0.491 25 c N 4.014 122.509 118.600 -0.175 0.000 2.437 25 c HA 0.367 4.937 4.570 0.000 0.000 0.307 25 c C -0.971 173.217 174.090 0.163 0.000 1.093 25 c CA -0.753 55.568 56.329 -0.013 0.000 1.463 25 c CB -1.600 40.884 42.510 -0.043 0.000 1.926 25 c HN 0.630 nan 8.230 nan 0.000 0.420 26 Y N 5.480 125.867 120.300 0.144 0.000 2.425 26 Y HA 0.594 5.149 4.550 0.008 0.000 0.347 26 Y C -0.284 175.727 175.900 0.186 0.000 0.976 26 Y CA -0.283 57.941 58.100 0.207 0.000 1.190 26 Y CB 0.988 39.639 38.460 0.319 0.000 1.136 26 Y HN 0.513 nan 8.280 nan 0.000 0.517 27 V N 6.757 126.646 119.914 -0.042 0.000 2.370 27 V HA 0.556 4.677 4.120 0.000 0.000 0.283 27 V C 0.034 176.149 176.094 0.035 0.000 1.023 27 V CA -0.311 61.983 62.300 -0.010 0.000 0.857 27 V CB 1.277 33.096 31.823 -0.007 0.000 0.985 27 V HN 0.883 nan 8.190 nan 0.000 0.443 28 T N 0.981 115.559 114.554 0.040 0.000 2.804 28 T HA 0.496 4.846 4.350 0.000 0.000 0.290 28 T C -0.237 174.554 174.700 0.153 0.000 1.099 28 T CA -0.609 61.513 62.100 0.037 0.000 1.011 28 T CB 1.841 70.590 68.868 -0.199 0.000 1.291 28 T HN 0.401 nan 8.240 nan 0.000 0.523 29 Q N -0.548 119.271 119.800 0.031 0.000 2.480 29 Q HA -0.156 4.184 4.340 0.000 0.000 0.265 29 Q C -0.421 175.640 176.000 0.101 0.000 1.072 29 Q CA 0.898 56.724 55.803 0.039 0.000 1.018 29 Q CB -2.526 26.244 28.738 0.054 0.000 1.433 29 Q HN 0.795 nan 8.270 nan 0.000 0.513 30 F N -1.519 118.472 119.950 0.069 0.000 2.541 30 F HA 0.829 5.356 4.527 -0.001 0.000 0.331 30 F C 0.020 176.004 175.800 0.306 0.000 1.057 30 F CA -1.369 56.641 58.000 0.016 0.000 0.975 30 F CB 1.435 40.228 39.000 -0.344 0.000 1.246 30 F HN 0.048 nan 8.300 nan 0.000 0.484 31 H N 0.004 119.364 119.070 0.483 0.000 3.140 31 H HA 0.422 4.978 4.556 -0.000 0.000 0.336 31 H C -3.189 172.454 175.328 0.525 0.000 1.142 31 H CA -1.593 54.762 56.048 0.511 0.000 1.308 31 H CB 2.392 32.341 29.762 0.312 0.000 1.970 31 H HN 0.413 nan 8.280 nan 0.000 0.521 32 P HA 0.038 nan 4.420 nan 0.000 0.271 32 P C -2.072 175.216 177.300 -0.019 0.000 1.244 32 P CA -1.011 61.788 63.100 -0.501 0.000 0.793 32 P CB 0.530 32.047 31.700 -0.305 0.000 0.984 33 P HA -0.148 nan 4.420 nan 0.000 0.219 33 P C 0.322 177.619 177.300 -0.005 0.000 1.150 33 P CA 1.271 64.116 63.100 -0.425 0.000 0.814 33 P CB -0.327 30.683 31.700 -1.151 0.000 0.787 34 H N 0.614 119.613 119.070 -0.118 0.000 3.070 34 H HA 0.318 4.875 4.556 0.001 0.000 0.313 34 H C -0.167 175.135 175.328 -0.042 0.000 0.997 34 H CA 0.636 56.630 56.048 -0.090 0.000 1.438 34 H CB -0.517 29.167 29.762 -0.130 0.000 1.455 34 H HN 0.008 nan 8.280 nan 0.000 0.575 35 I N 3.851 124.049 120.570 -0.621 0.000 2.908 35 I HA 0.261 4.431 4.170 0.000 0.000 0.300 35 I C -1.409 174.429 176.117 -0.465 0.000 1.385 35 I CA -0.620 60.404 61.300 -0.460 0.000 1.004 35 I CB 1.873 39.599 38.000 -0.458 0.000 1.309 35 I HN 0.689 nan 8.210 nan 0.000 0.449 36 E N 6.897 126.904 120.200 -0.321 0.000 2.191 36 E HA 0.568 4.918 4.350 0.000 0.000 0.263 36 E C -1.362 175.138 176.600 -0.166 0.000 0.881 36 E CA -0.523 55.746 56.400 -0.218 0.000 0.757 36 E CB 2.575 32.182 29.700 -0.154 0.000 1.147 36 E HN 0.365 nan 8.360 nan 0.000 0.414 37 I N 2.311 122.796 120.570 -0.142 0.000 2.530 37 I HA 0.310 4.480 4.170 0.000 0.000 0.297 37 I C -0.357 175.702 176.117 -0.096 0.000 1.011 37 I CA -0.632 60.596 61.300 -0.120 0.000 1.107 37 I CB 1.812 39.743 38.000 -0.115 0.000 1.285 37 I HN 0.357 nan 8.210 nan 0.000 0.436 38 Q N 5.702 125.449 119.800 -0.088 0.000 2.389 38 Q HA 0.645 4.985 4.340 0.000 0.000 0.277 38 Q C -1.405 174.547 176.000 -0.081 0.000 1.082 38 Q CA -0.776 54.980 55.803 -0.078 0.000 0.810 38 Q CB 3.459 32.157 28.738 -0.067 0.000 1.374 38 Q HN 0.527 nan 8.270 nan 0.000 0.422 39 M N 2.743 122.298 119.600 -0.075 0.000 2.383 39 M HA 0.577 5.057 4.480 0.000 0.000 0.325 39 M C -1.201 175.071 176.300 -0.046 0.000 1.092 39 M CA -0.563 54.693 55.300 -0.074 0.000 0.961 39 M CB 1.479 34.024 32.600 -0.093 0.000 1.672 39 M HN 0.374 nan 8.290 nan 0.000 0.438 40 L N 2.067 123.267 121.223 -0.038 0.000 2.370 40 L HA 0.649 4.990 4.340 0.000 0.000 0.266 40 L C -0.598 176.265 176.870 -0.011 0.000 1.002 40 L CA -0.832 53.991 54.840 -0.028 0.000 0.818 40 L CB 2.245 44.266 42.059 -0.063 0.000 1.325 40 L HN 0.604 nan 8.230 nan 0.000 0.418 41 K N 2.291 122.659 120.400 -0.054 0.000 2.450 41 K HA 0.321 4.641 4.320 0.000 0.000 0.257 41 K C -0.532 175.973 176.600 -0.158 0.000 0.953 41 K CA -0.474 55.677 56.287 -0.228 0.000 0.844 41 K CB 0.738 33.166 32.500 -0.120 0.000 1.103 41 K HN 0.667 nan 8.250 nan 0.000 0.429 42 N N 3.171 121.771 118.700 -0.165 0.000 2.721 42 N HA -0.212 4.528 4.740 0.000 0.000 0.249 42 N C 0.480 175.986 175.510 -0.007 0.000 1.072 42 N CA 1.543 54.560 53.050 -0.055 0.000 0.710 42 N CB -1.350 37.101 38.487 -0.061 0.000 0.993 42 N HN 1.113 nan 8.380 nan 0.000 0.547 43 G N -0.943 107.861 108.800 0.008 0.000 2.148 43 G HA2 -0.372 3.588 3.960 0.000 0.000 0.254 43 G HA3 -0.372 3.588 3.960 0.000 0.000 0.254 43 G C -0.040 174.857 174.900 -0.006 0.000 0.981 43 G CA 0.946 46.053 45.100 0.013 0.000 0.670 43 G HN 0.730 nan 8.290 nan 0.000 0.528 44 K N 0.686 121.076 120.400 -0.017 0.000 2.292 44 K HA 0.510 4.830 4.320 0.000 0.000 0.257 44 K C 0.456 177.048 176.600 -0.014 0.000 0.940 44 K CA -0.955 55.324 56.287 -0.013 0.000 0.811 44 K CB 0.768 33.263 32.500 -0.009 0.000 1.120 44 K HN 0.115 nan 8.250 nan 0.000 0.428 45 K N 3.728 124.119 120.400 -0.015 0.000 2.489 45 K HA 0.051 4.371 4.320 0.000 0.000 0.278 45 K C -0.059 176.538 176.600 -0.006 0.000 1.000 45 K CA 0.301 56.578 56.287 -0.017 0.000 1.012 45 K CB 0.327 32.815 32.500 -0.021 0.000 0.903 45 K HN 0.487 nan 8.250 nan 0.000 0.485 46 I N 5.905 126.473 120.570 -0.002 0.000 2.365 46 I HA 0.160 4.330 4.170 0.000 0.000 0.291 46 I C -1.534 174.582 176.117 -0.002 0.000 1.004 46 I CA -2.195 59.114 61.300 0.015 0.000 1.311 46 I CB 0.919 38.939 38.000 0.034 0.000 1.401 46 I HN 0.460 nan 8.210 nan 0.000 0.491 47 P HA 0.100 nan 4.420 nan 0.000 0.274 47 P C -0.781 176.513 177.300 -0.010 0.000 1.246 47 P CA -0.458 62.639 63.100 -0.004 0.000 0.795 47 P CB 0.544 32.246 31.700 0.003 0.000 1.006 48 K N -1.361 119.028 120.400 -0.019 0.000 3.156 48 K HA -0.103 4.217 4.320 0.000 0.000 0.266 48 K C -0.270 176.301 176.600 -0.049 0.000 0.966 48 K CA 0.127 56.398 56.287 -0.026 0.000 0.719 48 K CB -2.089 30.405 32.500 -0.009 0.000 1.333 48 K HN 0.237 nan 8.250 nan 0.000 0.468 49 V N 1.487 121.359 119.914 -0.070 0.000 2.583 49 V HA 0.056 4.177 4.120 0.000 0.000 0.287 49 V C 0.856 176.847 176.094 -0.173 0.000 1.051 49 V CA 0.039 62.268 62.300 -0.118 0.000 1.010 49 V CB 1.275 33.032 31.823 -0.109 0.000 0.988 49 V HN 0.208 nan 8.190 nan 0.000 0.478 50 E N 5.033 125.042 120.200 -0.318 0.000 2.191 50 E HA 0.545 4.895 4.350 0.000 0.000 0.274 50 E C -0.938 175.379 176.600 -0.472 0.000 0.948 50 E CA -0.740 55.424 56.400 -0.393 0.000 0.802 50 E CB 1.732 31.171 29.700 -0.434 0.000 1.137 50 E HN 0.456 nan 8.360 nan 0.000 0.397 51 M N 1.789 121.251 119.600 -0.230 0.000 2.383 51 M HA 0.256 4.736 4.480 0.000 0.000 0.325 51 M C 0.205 176.496 176.300 -0.016 0.000 1.092 51 M CA -0.759 54.471 55.300 -0.116 0.000 0.961 51 M CB 1.491 34.053 32.600 -0.063 0.000 1.672 51 M HN 0.555 nan 8.290 nan 0.000 0.438 52 S N 1.460 117.205 115.700 0.074 0.000 2.640 52 S HA 0.349 4.819 4.470 0.000 0.000 0.262 52 S C -0.162 174.492 174.600 0.089 0.000 1.232 52 S CA -0.579 57.697 58.200 0.126 0.000 0.988 52 S CB 0.809 64.124 63.200 0.192 0.000 1.034 52 S HN 0.626 nan 8.310 nan 0.000 0.569 53 D N 0.345 120.797 120.400 0.087 0.000 2.312 53 D HA 0.250 4.890 4.640 0.000 0.000 0.248 53 D C -0.075 176.263 176.300 0.064 0.000 1.086 53 D CA -0.245 53.793 54.000 0.063 0.000 0.948 53 D CB 1.053 41.883 40.800 0.051 0.000 1.162 53 D HN 0.579 nan 8.370 nan 0.000 0.446 54 M N 0.700 120.329 119.600 0.049 0.000 2.228 54 M HA 0.189 4.669 4.480 0.000 0.000 0.326 54 M C -0.478 175.802 176.300 -0.035 0.000 1.122 54 M CA 0.534 55.853 55.300 0.032 0.000 1.161 54 M CB 0.550 33.188 32.600 0.063 0.000 1.437 54 M HN 0.267 nan 8.290 nan 0.000 0.465 55 S N 1.626 117.191 115.700 -0.225 0.000 2.688 55 S HA 0.774 5.245 4.470 0.000 0.000 0.275 55 S C -1.514 172.833 174.600 -0.421 0.000 1.175 55 S CA -0.755 57.223 58.200 -0.371 0.000 0.818 55 S CB 1.590 64.417 63.200 -0.622 0.000 1.157 55 S HN 0.678 nan 8.310 nan 0.000 0.482 56 F N -0.739 118.965 119.950 -0.409 0.000 2.626 56 F HA 0.898 5.427 4.527 0.002 0.000 0.311 56 F C -0.309 175.466 175.800 -0.042 0.000 1.088 56 F CA -0.787 56.999 58.000 -0.358 0.000 0.949 56 F CB 0.784 39.399 39.000 -0.641 0.000 1.322 56 F HN 0.433 nan 8.300 nan 0.000 0.461 57 S N 0.918 116.782 115.700 0.274 0.000 2.686 57 S HA 0.258 4.728 4.470 0.000 0.000 0.270 57 S C 0.902 175.503 174.600 0.001 0.000 1.194 57 S CA -0.635 57.654 58.200 0.149 0.000 0.990 57 S CB 1.272 64.537 63.200 0.108 0.000 1.029 57 S HN 0.711 nan 8.310 nan 0.000 0.560 58 K N 1.574 121.902 120.400 -0.120 0.000 2.211 58 K HA -0.120 4.200 4.320 0.000 0.000 0.204 58 K C 1.027 177.374 176.600 -0.421 0.000 1.047 58 K CA 1.543 57.670 56.287 -0.266 0.000 0.935 58 K CB -0.414 31.969 32.500 -0.195 0.000 0.728 58 K HN 0.650 nan 8.250 nan 0.000 0.452 59 D N -2.715 117.538 120.400 -0.244 0.000 2.328 59 D HA -0.080 4.560 4.640 0.000 0.000 0.226 59 D C 0.073 176.319 176.300 -0.090 0.000 1.066 59 D CA 0.001 53.876 54.000 -0.207 0.000 0.861 59 D CB -0.392 40.374 40.800 -0.056 0.000 0.912 59 D HN 0.399 nan 8.370 nan 0.000 0.521 60 W N -0.193 121.086 121.300 -0.036 0.000 1.131 60 W HA -0.303 4.359 4.660 0.002 0.000 0.231 60 W C 0.483 176.718 176.519 -0.473 0.000 0.958 60 W CA 0.468 57.650 57.345 -0.271 0.000 0.376 60 W CB -2.180 27.077 29.460 -0.337 0.000 1.959 60 W HN 0.176 nan 8.180 nan 0.000 1.226 61 S N 1.385 117.042 115.700 -0.072 0.000 2.562 61 S HA 0.480 4.950 4.470 0.000 0.000 0.281 61 S C -0.196 174.227 174.600 -0.294 0.000 1.333 61 S CA -0.417 57.688 58.200 -0.159 0.000 1.052 61 S CB 0.586 63.763 63.200 -0.038 0.000 0.884 61 S HN 0.088 nan 8.310 nan 0.000 0.506 62 F N 1.651 121.408 119.950 -0.321 0.000 2.370 62 F HA 0.596 5.123 4.527 -0.001 0.000 0.319 62 F C 0.313 175.675 175.800 -0.730 0.000 1.129 62 F CA -0.586 57.094 58.000 -0.533 0.000 1.109 62 F CB 0.757 39.345 39.000 -0.687 0.000 1.262 62 F HN 0.786 nan 8.300 nan 0.000 0.534 63 Y N 0.193 120.399 120.300 -0.158 0.000 2.609 63 Y HA 0.799 5.349 4.550 0.001 0.000 0.336 63 Y C -1.620 174.396 175.900 0.193 0.000 1.129 63 Y CA -1.726 56.363 58.100 -0.019 0.000 1.040 63 Y CB 1.537 39.937 38.460 -0.099 0.000 1.310 63 Y HN 0.657 nan 8.280 nan 0.000 0.460 64 I N 2.658 123.489 120.570 0.436 0.000 2.908 64 I HA 0.568 4.738 4.170 0.000 0.000 0.300 64 I C -2.344 173.991 176.117 0.363 0.000 1.385 64 I CA -1.217 60.294 61.300 0.352 0.000 1.004 64 I CB 2.355 40.516 38.000 0.268 0.000 1.309 64 I HN 0.817 nan 8.210 nan 0.000 0.449 65 L N 6.671 128.106 121.223 0.354 0.000 2.325 65 L HA 0.871 5.211 4.340 0.000 0.000 0.281 65 L C -0.732 176.260 176.870 0.203 0.000 1.004 65 L CA -0.062 54.992 54.840 0.357 0.000 0.823 65 L CB 1.317 43.607 42.059 0.385 0.000 1.236 65 L HN 0.656 nan 8.230 nan 0.000 0.415 66 A N 3.729 126.617 122.820 0.113 0.000 2.324 66 A HA 0.847 5.167 4.320 0.000 0.000 0.330 66 A C -1.277 176.288 177.584 -0.033 0.000 1.165 66 A CA -0.228 51.788 52.037 -0.035 0.000 0.813 66 A CB 0.512 19.474 19.000 -0.064 0.000 1.197 66 A HN 1.024 nan 8.150 nan 0.000 0.484 67 H N -1.554 117.461 119.070 -0.093 0.000 3.064 67 H HA 0.844 5.404 4.556 0.007 0.000 0.352 67 H C -0.781 174.471 175.328 -0.128 0.000 1.260 67 H CA -0.126 55.830 56.048 -0.154 0.000 1.160 67 H CB 1.403 31.076 29.762 -0.149 0.000 1.879 67 H HN 0.663 nan 8.280 nan 0.000 0.544 68 T N 0.125 114.660 114.554 -0.032 0.000 2.821 68 T HA 0.305 4.655 4.350 0.000 0.000 0.306 68 T C -1.256 173.450 174.700 0.009 0.000 1.313 68 T CA -0.848 61.238 62.100 -0.023 0.000 1.012 68 T CB 1.547 70.373 68.868 -0.070 0.000 1.298 68 T HN 0.743 nan 8.240 nan 0.000 0.502 69 E N 1.198 121.434 120.200 0.059 0.000 2.366 69 E HA 0.575 4.926 4.350 0.000 0.000 0.266 69 E C -0.814 175.896 176.600 0.184 0.000 1.051 69 E CA -0.337 56.127 56.400 0.106 0.000 0.884 69 E CB 0.727 30.469 29.700 0.071 0.000 1.006 69 E HN 0.440 nan 8.360 nan 0.000 0.417 70 F N -1.666 118.189 119.950 -0.159 0.000 2.741 70 F HA 0.464 4.989 4.527 -0.004 0.000 0.311 70 F C -1.502 174.179 175.800 -0.199 0.000 1.149 70 F CA -1.117 56.760 58.000 -0.206 0.000 0.930 70 F CB 1.113 39.826 39.000 -0.477 0.000 1.312 70 F HN 0.129 nan 8.300 nan 0.000 0.450 71 T N 3.924 118.199 114.554 -0.464 0.000 2.864 71 T HA 0.489 4.839 4.350 0.000 0.000 0.299 71 T C -2.949 171.487 174.700 -0.440 0.000 1.011 71 T CA -1.141 60.658 62.100 -0.503 0.000 0.975 71 T CB 1.599 70.370 68.868 -0.162 0.000 0.962 71 T HN 0.513 nan 8.240 nan 0.000 0.448 72 P HA 0.295 nan 4.420 nan 0.000 0.271 72 P C -0.205 177.159 177.300 0.106 0.000 1.218 72 P CA -0.125 62.914 63.100 -0.101 0.000 0.780 72 P CB 0.944 32.645 31.700 0.003 0.000 0.901 73 T N -1.688 113.025 114.554 0.266 0.000 2.669 73 T HA 0.318 4.668 4.350 0.000 0.000 0.283 73 T C 0.941 175.750 174.700 0.182 0.000 1.019 73 T CA -0.595 61.612 62.100 0.178 0.000 1.039 73 T CB 1.229 70.191 68.868 0.157 0.000 1.374 73 T HN 0.295 nan 8.240 nan 0.000 0.523 74 E N 0.088 120.358 120.200 0.117 0.000 2.170 74 E HA 0.013 4.363 4.350 0.000 0.000 0.191 74 E C 1.903 178.555 176.600 0.087 0.000 0.981 74 E CA 1.411 57.865 56.400 0.089 0.000 0.830 74 E CB -0.042 29.692 29.700 0.056 0.000 0.775 74 E HN 0.842 nan 8.360 nan 0.000 0.470 75 T N -1.520 113.088 114.554 0.088 0.000 3.000 75 T HA 0.025 4.375 4.350 0.000 0.000 0.248 75 T C 0.596 175.338 174.700 0.070 0.000 1.034 75 T CA -0.333 61.807 62.100 0.066 0.000 1.060 75 T CB 0.092 68.986 68.868 0.042 0.000 0.983 75 T HN -0.197 nan 8.240 nan 0.000 0.482 76 D N 3.625 124.085 120.400 0.099 0.000 2.382 76 D HA 0.293 4.934 4.640 0.000 0.000 0.245 76 D C 0.465 176.781 176.300 0.027 0.000 1.120 76 D CA 0.421 54.434 54.000 0.020 0.000 0.890 76 D CB 1.519 42.327 40.800 0.013 0.000 1.201 76 D HN 0.561 nan 8.370 nan 0.000 0.433 77 T N -0.670 113.823 114.554 -0.102 0.000 2.925 77 T HA 0.626 4.977 4.350 0.000 0.000 0.285 77 T C -0.743 173.836 174.700 -0.202 0.000 1.021 77 T CA -0.694 61.439 62.100 0.055 0.000 1.042 77 T CB 0.852 69.815 68.868 0.159 0.000 1.037 77 T HN 0.225 nan 8.240 nan 0.000 0.481 78 Y N 0.004 120.527 120.300 0.372 0.000 2.442 78 Y HA 0.731 5.284 4.550 0.004 0.000 0.344 78 Y C 0.227 176.225 175.900 0.163 0.000 0.976 78 Y CA -0.885 57.346 58.100 0.219 0.000 1.040 78 Y CB 2.361 40.904 38.460 0.139 0.000 1.228 78 Y HN 1.210 nan 8.280 nan 0.000 0.451 79 A N 0.785 123.648 122.820 0.071 0.000 2.583 79 A HA 0.794 5.114 4.320 0.000 0.000 0.289 79 A C -1.805 175.709 177.584 -0.118 0.000 1.151 79 A CA -0.779 51.172 52.037 -0.144 0.000 0.695 79 A CB 1.446 20.073 19.000 -0.620 0.000 1.290 79 A HN 0.836 nan 8.150 nan 0.000 0.419 80 c N 0.445 118.960 118.600 -0.141 0.000 2.397 80 c HA 0.802 5.372 4.570 0.000 0.000 0.325 80 c C -0.264 173.755 174.090 -0.118 0.000 1.201 80 c CA -0.451 55.815 56.329 -0.105 0.000 1.377 80 c CB 0.365 42.837 42.510 -0.064 0.000 2.038 80 c HN 0.899 nan 8.230 nan 0.000 0.457 81 R N 4.540 124.975 120.500 -0.108 0.000 2.387 81 R HA 0.788 5.129 4.340 0.000 0.000 0.314 81 R C -1.506 174.743 176.300 -0.086 0.000 0.958 81 R CA -0.329 55.713 56.100 -0.096 0.000 0.846 81 R CB 1.397 31.644 30.300 -0.089 0.000 1.147 81 R HN 0.643 nan 8.270 nan 0.000 0.447 82 V N 4.763 124.629 119.914 -0.079 0.000 2.448 82 V HA 0.340 4.460 4.120 0.000 0.000 0.295 82 V C -0.493 175.560 176.094 -0.069 0.000 1.025 82 V CA -0.775 61.468 62.300 -0.095 0.000 0.859 82 V CB 1.683 33.435 31.823 -0.118 0.000 0.988 82 V HN 0.687 nan 8.190 nan 0.000 0.431 83 K N 4.676 125.029 120.400 -0.078 0.000 2.339 83 K HA 0.495 4.816 4.320 0.000 0.000 0.264 83 K C -1.063 175.519 176.600 -0.030 0.000 0.986 83 K CA -0.502 55.758 56.287 -0.046 0.000 0.866 83 K CB 0.729 33.198 32.500 -0.052 0.000 1.103 83 K HN 0.928 nan 8.250 nan 0.000 0.441 84 H N 2.344 121.349 119.070 -0.108 0.000 2.894 84 H HA 0.144 4.701 4.556 0.001 0.000 0.367 84 H C 0.130 175.440 175.328 -0.030 0.000 1.144 84 H CA 0.492 56.477 56.048 -0.104 0.000 1.180 84 H CB 2.176 31.849 29.762 -0.150 0.000 1.758 84 H HN 0.879 nan 8.280 nan 0.000 0.541 85 D N 1.604 121.728 120.400 -0.461 0.000 2.354 85 D HA -0.166 4.474 4.640 0.000 0.000 0.216 85 D C 1.630 177.880 176.300 -0.083 0.000 0.970 85 D CA 1.530 55.388 54.000 -0.236 0.000 0.905 85 D CB -0.161 40.488 40.800 -0.251 0.000 0.903 85 D HN 0.509 nan 8.370 nan 0.000 0.508 86 S N -1.729 114.012 115.700 0.069 0.000 2.562 86 S HA 0.263 4.733 4.470 0.000 0.000 0.221 86 S C 0.712 175.396 174.600 0.140 0.000 0.975 86 S CA -0.071 58.253 58.200 0.207 0.000 0.918 86 S CB -0.257 63.192 63.200 0.414 0.000 0.772 86 S HN 0.567 nan 8.310 nan 0.000 0.531 87 M N 0.432 120.095 119.600 0.106 0.000 2.464 87 M HA 0.592 5.072 4.480 0.000 0.000 0.308 87 M C 0.971 177.293 176.300 0.036 0.000 1.127 87 M CA -0.452 54.889 55.300 0.067 0.000 0.913 87 M CB 2.074 34.714 32.600 0.066 0.000 1.689 87 M HN 0.075 nan 8.290 nan 0.000 0.445 88 A N 1.493 124.331 122.820 0.029 0.000 1.972 88 A HA -0.053 4.267 4.320 0.000 0.000 0.219 88 A C 0.645 178.237 177.584 0.012 0.000 1.169 88 A CA 1.555 53.602 52.037 0.017 0.000 0.635 88 A CB -0.181 18.830 19.000 0.017 0.000 0.810 88 A HN 0.814 nan 8.150 nan 0.000 0.446 89 E N -1.147 119.062 120.200 0.015 0.000 2.413 89 E HA 0.496 4.846 4.350 0.000 0.000 0.277 89 E C -3.393 173.212 176.600 0.008 0.000 0.958 89 E CA -2.669 53.737 56.400 0.009 0.000 0.779 89 E CB -0.148 29.558 29.700 0.010 0.000 1.278 89 E HN -0.078 nan 8.360 nan 0.000 0.456 90 P HA 0.062 nan 4.420 nan 0.000 0.265 90 P C -0.669 176.626 177.300 -0.007 0.000 1.187 90 P CA 0.250 63.344 63.100 -0.011 0.000 0.766 90 P CB 0.417 32.105 31.700 -0.020 0.000 0.820 91 K N 1.927 122.318 120.400 -0.014 0.000 2.235 91 K HA 0.389 4.709 4.320 0.000 0.000 0.266 91 K C -0.878 175.703 176.600 -0.032 0.000 0.980 91 K CA -0.348 55.934 56.287 -0.009 0.000 0.849 91 K CB 0.695 33.194 32.500 -0.001 0.000 1.098 91 K HN 0.319 nan 8.250 nan 0.000 0.445 92 T N 3.270 117.805 114.554 -0.032 0.000 2.758 92 T HA 0.308 4.659 4.350 0.000 0.000 0.285 92 T C -0.889 173.754 174.700 -0.094 0.000 0.981 92 T CA -0.564 61.476 62.100 -0.100 0.000 0.965 92 T CB 1.171 69.962 68.868 -0.130 0.000 0.927 92 T HN 0.274 nan 8.240 nan 0.000 0.448 93 V N 4.558 124.399 119.914 -0.122 0.000 2.448 93 V HA 0.407 4.528 4.120 0.000 0.000 0.295 93 V C -0.838 175.198 176.094 -0.096 0.000 1.025 93 V CA -1.027 61.256 62.300 -0.028 0.000 0.859 93 V CB 0.879 32.725 31.823 0.038 0.000 0.988 93 V HN 0.779 nan 8.190 nan 0.000 0.431 94 Y N 2.310 122.672 120.300 0.102 0.000 2.301 94 Y HA 0.298 4.848 4.550 -0.000 0.000 0.325 94 Y C 0.107 176.133 175.900 0.211 0.000 1.203 94 Y CA -0.073 58.113 58.100 0.144 0.000 1.255 94 Y CB 0.849 39.369 38.460 0.100 0.000 1.232 94 Y HN 0.769 nan 8.280 nan 0.000 0.501 95 W N 4.914 126.345 121.300 0.218 0.000 2.266 95 W HA 0.215 4.874 4.660 -0.002 0.000 0.317 95 W C -0.817 175.819 176.519 0.195 0.000 1.310 95 W CA -0.770 56.678 57.345 0.171 0.000 1.207 95 W CB 0.465 30.010 29.460 0.142 0.000 1.199 95 W HN 0.394 nan 8.180 nan 0.000 0.544 96 D N 6.120 126.312 120.400 -0.347 0.000 2.471 96 D HA 0.130 4.770 4.640 0.000 0.000 0.245 96 D C 1.374 177.249 176.300 -0.708 0.000 1.116 96 D CA -0.517 53.212 54.000 -0.452 0.000 0.853 96 D CB 1.082 41.801 40.800 -0.135 0.000 1.123 96 D HN 0.694 nan 8.370 nan 0.000 0.540 97 R N 2.296 122.180 120.500 -1.028 0.000 2.249 97 R HA -0.083 4.258 4.340 0.000 0.000 0.230 97 R C -0.099 176.105 176.300 -0.159 0.000 1.121 97 R CA 0.954 56.685 56.100 -0.615 0.000 0.997 97 R CB 0.052 30.028 30.300 -0.540 0.000 0.867 97 R HN 0.145 nan 8.270 nan 0.000 0.465 98 D N -0.043 120.264 120.400 -0.155 0.000 2.340 98 D HA 0.118 4.759 4.640 0.000 0.000 0.220 98 D C 0.400 176.691 176.300 -0.016 0.000 1.039 98 D CA 0.557 54.523 54.000 -0.055 0.000 0.866 98 D CB 0.292 41.058 40.800 -0.057 0.000 0.913 98 D HN 0.215 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.599 119.600 -0.002 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.326 55.300 0.043 0.000 0.988 99 M CB 0.000 32.627 32.600 0.045 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411