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 1zhb_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.177 176.117 0.099 0.000 1.063 1 I CA 0.000 61.325 61.300 0.043 0.000 1.566 1 I CB 0.000 38.022 38.000 0.036 0.000 1.214 2 Q N 1.133 121.011 119.800 0.129 0.000 2.372 2 Q HA 0.628 4.972 4.340 0.006 0.000 0.273 2 Q C -1.058 175.064 176.000 0.203 0.000 1.078 2 Q CA -0.951 54.990 55.803 0.230 0.000 0.806 2 Q CB 2.924 31.804 28.738 0.237 0.000 1.332 2 Q HN 0.099 nan 8.270 nan 0.000 0.435 3 K N 1.276 121.837 120.400 0.267 0.000 2.182 3 K HA 0.403 4.726 4.320 0.006 0.000 0.262 3 K C -0.554 176.162 176.600 0.194 0.000 0.957 3 K CA -0.645 55.759 56.287 0.195 0.000 0.842 3 K CB 2.057 34.662 32.500 0.175 0.000 1.099 3 K HN 0.689 nan 8.250 nan 0.000 0.438 4 T N 2.475 117.104 114.554 0.125 0.000 2.767 4 T HA 0.319 4.673 4.350 0.006 0.000 0.288 4 T C -2.343 172.382 174.700 0.040 0.000 0.963 4 T CA -2.097 60.050 62.100 0.078 0.000 1.019 4 T CB 0.707 69.623 68.868 0.079 0.000 0.923 4 T HN 0.288 nan 8.240 nan 0.000 0.468 5 P HA 0.189 nan 4.420 nan 0.000 0.271 5 P C -0.822 176.481 177.300 0.005 0.000 1.216 5 P CA -0.367 62.731 63.100 -0.004 0.000 0.776 5 P CB 0.637 32.212 31.700 -0.208 0.000 0.881 6 Q N 2.311 122.130 119.800 0.032 0.000 2.241 6 Q HA 0.554 4.898 4.340 0.006 0.000 0.254 6 Q C 0.053 176.055 176.000 0.003 0.000 0.917 6 Q CA -0.441 55.371 55.803 0.016 0.000 0.919 6 Q CB 1.587 30.334 28.738 0.016 0.000 1.237 6 Q HN 0.477 nan 8.270 nan 0.000 0.434 7 I N 1.354 121.938 120.570 0.023 0.000 2.608 7 I HA 0.374 4.548 4.170 0.006 0.000 0.295 7 I C -0.266 175.920 176.117 0.114 0.000 1.049 7 I CA -0.672 60.657 61.300 0.048 0.000 1.063 7 I CB 2.065 40.078 38.000 0.022 0.000 1.248 7 I HN 0.271 nan 8.210 nan 0.000 0.424 8 Q N 4.395 124.320 119.800 0.208 0.000 2.331 8 Q HA 0.632 4.976 4.340 0.006 0.000 0.272 8 Q C -1.598 174.647 176.000 0.409 0.000 1.062 8 Q CA -0.803 55.184 55.803 0.307 0.000 0.806 8 Q CB 3.698 32.641 28.738 0.342 0.000 1.312 8 Q HN 0.396 nan 8.270 nan 0.000 0.431 9 V N 3.312 123.457 119.914 0.385 0.000 2.487 9 V HA 0.667 4.790 4.120 0.006 0.000 0.298 9 V C -1.182 175.211 176.094 0.498 0.000 1.028 9 V CA -0.690 61.786 62.300 0.294 0.000 0.860 9 V CB 0.783 32.735 31.823 0.216 0.000 0.991 9 V HN 0.767 nan 8.190 nan 0.000 0.427 10 Y N 1.530 121.916 120.300 0.144 0.000 2.662 10 Y HA 0.722 5.276 4.550 0.005 0.000 0.334 10 Y C -0.354 175.523 175.900 -0.039 0.000 1.185 10 Y CA -1.155 57.073 58.100 0.212 0.000 1.074 10 Y CB 0.795 39.356 38.460 0.168 0.000 1.330 10 Y HN 0.598 nan 8.280 nan 0.000 0.458 11 S N 1.405 117.182 115.700 0.129 0.000 2.672 11 S HA 0.463 4.937 4.470 0.006 0.000 0.276 11 S C 0.808 175.426 174.600 0.030 0.000 1.207 11 S CA -0.363 57.809 58.200 -0.046 0.000 1.002 11 S CB 2.117 65.409 63.200 0.152 0.000 0.998 11 S HN 1.051 nan 8.310 nan 0.000 0.542 12 R N 0.425 120.854 120.500 -0.119 0.000 2.062 12 R HA 0.001 4.344 4.340 0.006 0.000 0.229 12 R C 0.230 176.340 176.300 -0.317 0.000 1.128 12 R CA 0.979 56.917 56.100 -0.270 0.000 0.960 12 R CB -0.220 29.775 30.300 -0.509 0.000 0.855 12 R HN 0.792 nan 8.270 nan 0.000 0.432 13 H N -0.282 118.833 119.070 0.076 0.000 2.615 13 H HA 0.346 4.905 4.556 0.006 0.000 0.346 13 H C -2.303 173.089 175.328 0.106 0.000 1.200 13 H CA -2.807 53.283 56.048 0.071 0.000 1.264 13 H CB 0.798 30.583 29.762 0.039 0.000 1.699 13 H HN 0.033 nan 8.280 nan 0.000 0.567 14 P HA 0.016 nan 4.420 nan 0.000 0.264 14 P C -2.304 175.108 177.300 0.187 0.000 1.193 14 P CA -0.672 62.536 63.100 0.180 0.000 0.763 14 P CB -0.121 31.654 31.700 0.126 0.000 0.810 15 P HA 0.271 nan 4.420 nan 0.000 0.278 15 P C -0.797 176.596 177.300 0.156 0.000 1.238 15 P CA -0.066 63.182 63.100 0.247 0.000 0.794 15 P CB 1.152 33.141 31.700 0.480 0.000 0.955 16 E N 1.595 121.854 120.200 0.098 0.000 2.334 16 E HA 0.168 4.521 4.350 0.006 0.000 0.280 16 E C -0.858 175.757 176.600 0.025 0.000 0.899 16 E CA -0.646 55.787 56.400 0.054 0.000 0.813 16 E CB 0.724 30.441 29.700 0.028 0.000 1.318 16 E HN 0.323 nan 8.360 nan 0.000 0.399 17 N N 1.526 120.254 118.700 0.046 0.000 2.357 17 N HA 0.040 4.784 4.740 0.006 0.000 0.257 17 N C 1.070 176.580 175.510 -0.001 0.000 1.250 17 N CA 1.817 54.888 53.050 0.034 0.000 0.862 17 N CB 0.969 39.486 38.487 0.051 0.000 1.066 17 N HN 0.907 nan 8.380 nan 0.000 0.468 18 G N 1.048 109.834 108.800 -0.023 0.000 2.253 18 G HA2 -0.316 3.647 3.960 0.006 0.000 0.251 18 G HA3 -0.316 3.647 3.960 0.006 0.000 0.251 18 G C 0.212 175.080 174.900 -0.053 0.000 0.998 18 G CA 0.637 45.719 45.100 -0.030 0.000 0.621 18 G HN 0.710 nan 8.290 nan 0.000 0.524 19 K N 1.699 122.058 120.400 -0.068 0.000 2.211 19 K HA 0.571 4.895 4.320 0.006 0.000 0.275 19 K C -2.460 174.065 176.600 -0.125 0.000 1.024 19 K CA -2.043 54.200 56.287 -0.074 0.000 0.887 19 K CB 1.484 33.954 32.500 -0.051 0.000 1.084 19 K HN 0.024 nan 8.250 nan 0.000 0.463 20 P HA 0.051 nan 4.420 nan 0.000 0.267 20 P C -0.977 176.263 177.300 -0.099 0.000 1.200 20 P CA -0.111 62.915 63.100 -0.123 0.000 0.772 20 P CB 0.576 32.241 31.700 -0.059 0.000 0.855 21 N N 1.355 119.990 118.700 -0.108 0.000 3.439 21 N HA 0.516 5.260 4.740 0.006 0.000 0.313 21 N C -1.627 173.999 175.510 0.192 0.000 1.598 21 N CA -0.532 52.553 53.050 0.059 0.000 0.830 21 N CB 1.006 39.478 38.487 -0.026 0.000 1.849 21 N HN 0.133 nan 8.380 nan 0.000 0.598 22 I N 1.189 121.891 120.570 0.220 0.000 2.608 22 I HA 0.399 4.573 4.170 0.006 0.000 0.295 22 I C -0.969 175.067 176.117 -0.135 0.000 1.049 22 I CA -0.818 60.542 61.300 0.101 0.000 1.063 22 I CB 2.387 40.382 38.000 -0.009 0.000 1.248 22 I HN 0.328 nan 8.210 nan 0.000 0.424 23 L N 6.717 127.634 121.223 -0.511 0.000 2.296 23 L HA 0.528 4.871 4.340 0.006 0.000 0.286 23 L C -0.784 175.742 176.870 -0.574 0.000 1.023 23 L CA -0.115 54.173 54.840 -0.919 0.000 0.812 23 L CB 0.874 41.937 42.059 -1.660 0.000 1.223 23 L HN 0.463 nan 8.230 nan 0.000 0.421 24 N N 3.496 121.799 118.700 -0.661 0.000 2.430 24 N HA 0.333 5.076 4.740 0.006 0.000 0.292 24 N C -1.231 173.988 175.510 -0.486 0.000 1.051 24 N CA -0.272 52.417 53.050 -0.602 0.000 0.917 24 N CB 1.797 39.662 38.487 -1.036 0.000 1.164 24 N HN 0.611 nan 8.380 nan 0.000 0.484 25 c N 4.373 122.854 118.600 -0.198 0.000 2.291 25 c HA 0.387 4.960 4.570 0.006 0.000 0.322 25 c C -0.862 173.310 174.090 0.136 0.000 1.205 25 c CA -0.738 55.569 56.329 -0.037 0.000 1.495 25 c CB -1.460 41.022 42.510 -0.047 0.000 2.127 25 c HN 0.640 nan 8.230 nan 0.000 0.452 26 Y N 6.229 126.596 120.300 0.112 0.000 2.491 26 Y HA 0.597 5.150 4.550 0.005 0.000 0.334 26 Y C -0.488 175.523 175.900 0.184 0.000 0.969 26 Y CA -0.629 57.593 58.100 0.203 0.000 1.241 26 Y CB 0.899 39.578 38.460 0.366 0.000 1.105 26 Y HN 0.525 nan 8.280 nan 0.000 0.503 27 V N 6.648 126.563 119.914 0.000 0.000 2.370 27 V HA 0.526 4.649 4.120 0.006 0.000 0.279 27 V C 0.162 176.274 176.094 0.030 0.000 1.029 27 V CA -0.224 62.059 62.300 -0.029 0.000 0.870 27 V CB 1.092 32.890 31.823 -0.041 0.000 0.984 27 V HN 0.854 nan 8.190 nan 0.000 0.451 28 T N 1.265 115.819 114.554 -0.001 0.000 2.864 28 T HA 0.609 4.963 4.350 0.006 0.000 0.289 28 T C -0.093 174.718 174.700 0.185 0.000 1.082 28 T CA -0.574 61.554 62.100 0.046 0.000 1.009 28 T CB 1.736 70.463 68.868 -0.235 0.000 1.234 28 T HN 0.364 nan 8.240 nan 0.000 0.526 29 Q N -0.643 119.193 119.800 0.059 0.000 2.494 29 Q HA -0.114 4.230 4.340 0.006 0.000 0.266 29 Q C -0.607 175.467 176.000 0.123 0.000 1.053 29 Q CA 1.103 56.938 55.803 0.053 0.000 1.029 29 Q CB -2.400 26.367 28.738 0.049 0.000 1.423 29 Q HN 0.706 nan 8.270 nan 0.000 0.516 30 F N -2.254 117.746 119.950 0.084 0.000 2.541 30 F HA 0.861 5.392 4.527 0.006 0.000 0.331 30 F C -0.048 175.936 175.800 0.307 0.000 1.057 30 F CA -1.238 56.787 58.000 0.043 0.000 0.975 30 F CB 1.462 40.296 39.000 -0.276 0.000 1.246 30 F HN 0.062 nan 8.300 nan 0.000 0.484 31 H N 0.290 119.612 119.070 0.419 0.000 3.151 31 H HA 0.389 4.948 4.556 0.005 0.000 0.333 31 H C -3.148 172.474 175.328 0.490 0.000 1.093 31 H CA -1.505 54.810 56.048 0.444 0.000 1.342 31 H CB 2.579 32.512 29.762 0.285 0.000 1.983 31 H HN 0.511 nan 8.280 nan 0.000 0.503 32 P HA 0.176 nan 4.420 nan 0.000 0.276 32 P C -2.365 174.928 177.300 -0.012 0.000 1.261 32 P CA -1.619 61.285 63.100 -0.327 0.000 0.800 32 P CB 0.847 32.433 31.700 -0.190 0.000 1.066 33 P HA -0.076 nan 4.420 nan 0.000 0.233 33 P C 0.606 177.890 177.300 -0.027 0.000 1.167 33 P CA 1.022 63.844 63.100 -0.462 0.000 0.770 33 P CB -0.342 30.511 31.700 -1.412 0.000 0.837 34 H N 0.830 119.840 119.070 -0.100 0.000 2.848 34 H HA 0.350 4.909 4.556 0.005 0.000 0.317 34 H C -0.614 174.706 175.328 -0.015 0.000 1.046 34 H CA 0.181 56.187 56.048 -0.071 0.000 1.470 34 H CB 0.179 29.871 29.762 -0.116 0.000 1.483 34 H HN 0.010 nan 8.280 nan 0.000 0.548 35 I N 4.022 124.212 120.570 -0.634 0.000 3.004 35 I HA 0.189 4.363 4.170 0.006 0.000 0.305 35 I C -1.375 174.456 176.117 -0.475 0.000 1.312 35 I CA -0.613 60.406 61.300 -0.468 0.000 0.992 35 I CB 2.522 40.277 38.000 -0.409 0.000 1.282 35 I HN 0.633 nan 8.210 nan 0.000 0.449 36 E N 6.285 126.291 120.200 -0.323 0.000 2.185 36 E HA 0.548 4.901 4.350 0.006 0.000 0.261 36 E C -1.381 175.120 176.600 -0.165 0.000 0.879 36 E CA -0.455 55.819 56.400 -0.210 0.000 0.756 36 E CB 2.276 31.886 29.700 -0.151 0.000 1.152 36 E HN 0.346 nan 8.360 nan 0.000 0.416 37 I N 2.857 123.343 120.570 -0.140 0.000 2.406 37 I HA 0.251 4.425 4.170 0.006 0.000 0.290 37 I C -0.221 175.843 176.117 -0.089 0.000 0.999 37 I CA -0.546 60.684 61.300 -0.117 0.000 1.124 37 I CB 1.529 39.462 38.000 -0.111 0.000 1.289 37 I HN 0.334 nan 8.210 nan 0.000 0.441 38 Q N 6.261 126.013 119.800 -0.080 0.000 2.345 38 Q HA 0.662 5.006 4.340 0.006 0.000 0.268 38 Q C -1.112 174.849 176.000 -0.064 0.000 1.054 38 Q CA -0.882 54.882 55.803 -0.065 0.000 0.835 38 Q CB 3.197 31.902 28.738 -0.055 0.000 1.339 38 Q HN 0.516 nan 8.270 nan 0.000 0.447 39 M N 3.078 122.644 119.600 -0.057 0.000 2.383 39 M HA 0.512 4.996 4.480 0.006 0.000 0.325 39 M C -1.113 175.181 176.300 -0.010 0.000 1.092 39 M CA -0.579 54.691 55.300 -0.049 0.000 0.961 39 M CB 1.316 33.868 32.600 -0.080 0.000 1.672 39 M HN 0.418 nan 8.290 nan 0.000 0.438 40 L N 2.374 123.609 121.223 0.021 0.000 2.346 40 L HA 0.610 4.954 4.340 0.006 0.000 0.276 40 L C -0.345 176.584 176.870 0.099 0.000 1.006 40 L CA -0.774 54.092 54.840 0.042 0.000 0.817 40 L CB 2.166 44.234 42.059 0.015 0.000 1.272 40 L HN 0.656 nan 8.230 nan 0.000 0.421 41 K N 2.712 123.150 120.400 0.063 0.000 2.274 41 K HA 0.282 4.606 4.320 0.006 0.000 0.262 41 K C -0.235 176.318 176.600 -0.079 0.000 0.961 41 K CA -0.557 55.694 56.287 -0.059 0.000 0.833 41 K CB 0.782 33.306 32.500 0.039 0.000 1.102 41 K HN 0.597 nan 8.250 nan 0.000 0.436 42 N N 3.210 121.825 118.700 -0.140 0.000 2.702 42 N HA -0.250 4.493 4.740 0.006 0.000 0.255 42 N C 0.617 176.127 175.510 -0.001 0.000 0.983 42 N CA 1.577 54.592 53.050 -0.059 0.000 0.768 42 N CB -1.167 37.279 38.487 -0.068 0.000 0.918 42 N HN 1.087 nan 8.380 nan 0.000 0.540 43 G N -1.429 107.388 108.800 0.029 0.000 2.299 43 G HA2 -0.376 3.587 3.960 0.006 0.000 0.237 43 G HA3 -0.376 3.587 3.960 0.006 0.000 0.237 43 G C 0.122 175.034 174.900 0.020 0.000 1.027 43 G CA 0.753 45.876 45.100 0.038 0.000 0.619 43 G HN 0.666 nan 8.290 nan 0.000 0.513 44 K N 1.261 121.669 120.400 0.013 0.000 2.143 44 K HA 0.522 4.846 4.320 0.006 0.000 0.272 44 K C 0.558 177.166 176.600 0.013 0.000 1.001 44 K CA -0.687 55.607 56.287 0.011 0.000 0.915 44 K CB 0.642 33.148 32.500 0.011 0.000 1.047 44 K HN 0.155 nan 8.250 nan 0.000 0.458 45 K N 4.332 124.736 120.400 0.006 0.000 2.447 45 K HA 0.020 4.344 4.320 0.006 0.000 0.281 45 K C -0.502 176.104 176.600 0.009 0.000 1.031 45 K CA -0.005 56.283 56.287 0.002 0.000 1.019 45 K CB 0.250 32.746 32.500 -0.007 0.000 0.918 45 K HN 0.510 nan 8.250 nan 0.000 0.476 46 I N 8.475 129.052 120.570 0.012 0.000 2.471 46 I HA 0.038 4.212 4.170 0.006 0.000 0.286 46 I C -1.041 175.073 176.117 -0.006 0.000 1.079 46 I CA -1.661 59.650 61.300 0.018 0.000 1.398 46 I CB 1.190 39.204 38.000 0.025 0.000 1.403 46 I HN 0.689 nan 8.210 nan 0.000 0.530 47 P HA -0.126 nan 4.420 nan 0.000 0.216 47 P C 0.396 177.682 177.300 -0.023 0.000 1.153 47 P CA 1.135 64.229 63.100 -0.010 0.000 0.844 47 P CB 0.260 31.959 31.700 -0.001 0.000 0.787 48 K N 0.767 121.150 120.400 -0.029 0.000 2.432 48 K HA 0.366 4.689 4.320 0.006 0.000 0.226 48 K C -1.295 175.256 176.600 -0.082 0.000 1.057 48 K CA -0.477 55.782 56.287 -0.046 0.000 1.034 48 K CB -0.103 32.377 32.500 -0.034 0.000 1.561 48 K HN -0.223 nan 8.250 nan 0.000 0.492 49 V N 3.494 123.350 119.914 -0.096 0.000 2.435 49 V HA 0.332 4.456 4.120 0.006 0.000 0.290 49 V C 0.011 175.997 176.094 -0.180 0.000 1.030 49 V CA -0.877 61.335 62.300 -0.146 0.000 0.881 49 V CB 1.572 33.325 31.823 -0.117 0.000 0.983 49 V HN 0.556 nan 8.190 nan 0.000 0.445 50 E N 3.599 123.608 120.200 -0.318 0.000 2.313 50 E HA 0.504 4.858 4.350 0.006 0.000 0.272 50 E C -0.813 175.667 176.600 -0.201 0.000 1.038 50 E CA -0.589 55.618 56.400 -0.321 0.000 0.863 50 E CB 1.987 31.316 29.700 -0.618 0.000 1.060 50 E HN 0.483 nan 8.360 nan 0.000 0.402 51 M N 1.736 121.289 119.600 -0.079 0.000 2.151 51 M HA 0.111 4.595 4.480 0.006 0.000 0.290 51 M C -0.426 175.896 176.300 0.038 0.000 0.965 51 M CA -0.316 54.978 55.300 -0.010 0.000 0.930 51 M CB 1.501 34.090 32.600 -0.019 0.000 1.560 51 M HN 0.467 nan 8.290 nan 0.000 0.438 52 S N 2.020 117.772 115.700 0.086 0.000 2.587 52 S HA 0.329 4.802 4.470 0.006 0.000 0.260 52 S C -0.228 174.408 174.600 0.060 0.000 1.353 52 S CA -0.551 57.703 58.200 0.090 0.000 0.995 52 S CB 0.402 63.679 63.200 0.128 0.000 0.912 52 S HN 0.649 nan 8.310 nan 0.000 0.568 53 D N 1.061 121.487 120.400 0.044 0.000 2.304 53 D HA 0.152 4.796 4.640 0.006 0.000 0.247 53 D C 0.363 176.670 176.300 0.011 0.000 1.089 53 D CA -0.289 53.728 54.000 0.028 0.000 0.910 53 D CB 0.703 41.519 40.800 0.025 0.000 1.199 53 D HN 0.798 nan 8.370 nan 0.000 0.426 54 M N 1.220 120.837 119.600 0.028 0.000 2.394 54 M HA -0.029 4.455 4.480 0.006 0.000 0.394 54 M C -0.942 175.377 176.300 0.033 0.000 1.611 54 M CA 0.935 56.265 55.300 0.051 0.000 0.941 54 M CB -0.070 32.562 32.600 0.054 0.000 2.094 54 M HN 0.038 nan 8.290 nan 0.000 0.485 55 S N 5.089 120.731 115.700 -0.096 0.000 2.599 55 S HA 0.869 5.342 4.470 0.006 0.000 0.287 55 S C -1.069 173.417 174.600 -0.189 0.000 1.105 55 S CA -0.757 57.296 58.200 -0.245 0.000 0.899 55 S CB 1.602 64.459 63.200 -0.573 0.000 1.100 55 S HN 0.703 nan 8.310 nan 0.000 0.482 56 F N -0.621 119.215 119.950 -0.190 0.000 2.563 56 F HA 0.858 5.388 4.527 0.005 0.000 0.316 56 F C -0.139 175.658 175.800 -0.005 0.000 1.076 56 F CA -0.780 57.065 58.000 -0.260 0.000 0.921 56 F CB 0.827 39.398 39.000 -0.715 0.000 1.209 56 F HN 0.402 nan 8.300 nan 0.000 0.462 57 S N 1.082 116.915 115.700 0.223 0.000 2.681 57 S HA 0.216 4.690 4.470 0.006 0.000 0.270 57 S C 1.035 175.619 174.600 -0.027 0.000 1.209 57 S CA -0.584 57.664 58.200 0.080 0.000 0.988 57 S CB 1.068 64.282 63.200 0.024 0.000 1.006 57 S HN 0.827 nan 8.310 nan 0.000 0.558 58 K N 0.542 120.858 120.400 -0.141 0.000 2.504 58 K HA -0.069 4.255 4.320 0.006 0.000 0.195 58 K C 0.145 176.500 176.600 -0.407 0.000 1.036 58 K CA 1.259 57.379 56.287 -0.279 0.000 0.984 58 K CB -0.317 32.045 32.500 -0.230 0.000 0.788 58 K HN 0.530 nan 8.250 nan 0.000 0.488 59 D N -0.785 119.466 120.400 -0.248 0.000 2.328 59 D HA -0.096 4.547 4.640 0.006 0.000 0.221 59 D C -0.099 176.149 176.300 -0.087 0.000 1.072 59 D CA -0.257 53.624 54.000 -0.197 0.000 0.850 59 D CB -0.483 40.279 40.800 -0.064 0.000 0.922 59 D HN 0.533 nan 8.370 nan 0.000 0.516 60 W N -0.010 121.283 121.300 -0.012 0.000 1.440 60 W HA -0.291 4.371 4.660 0.004 0.000 0.242 60 W C 0.492 176.820 176.519 -0.318 0.000 0.991 60 W CA 0.445 57.683 57.345 -0.178 0.000 0.407 60 W CB -2.101 27.229 29.460 -0.216 0.000 1.999 60 W HN 0.199 nan 8.180 nan 0.000 1.219 61 S N 0.526 116.217 115.700 -0.014 0.000 2.632 61 S HA 0.717 5.191 4.470 0.006 0.000 0.271 61 S C -0.392 174.045 174.600 -0.272 0.000 1.260 61 S CA -0.633 57.501 58.200 -0.110 0.000 1.010 61 S CB 1.106 64.300 63.200 -0.010 0.000 0.965 61 S HN 0.060 nan 8.310 nan 0.000 0.534 62 F N 1.424 121.191 119.950 -0.305 0.000 2.399 62 F HA 0.616 5.146 4.527 0.005 0.000 0.328 62 F C 0.021 175.379 175.800 -0.736 0.000 1.084 62 F CA -0.616 57.060 58.000 -0.541 0.000 1.053 62 F CB 1.271 39.800 39.000 -0.785 0.000 1.209 62 F HN 0.761 nan 8.300 nan 0.000 0.502 63 Y N 0.408 120.616 120.300 -0.154 0.000 2.588 63 Y HA 0.852 5.406 4.550 0.006 0.000 0.343 63 Y C -1.734 174.318 175.900 0.253 0.000 1.065 63 Y CA -1.771 56.358 58.100 0.050 0.000 1.038 63 Y CB 1.369 39.819 38.460 -0.017 0.000 1.297 63 Y HN 0.381 nan 8.280 nan 0.000 0.467 64 I N 3.071 123.883 120.570 0.404 0.000 2.752 64 I HA 0.332 4.506 4.170 0.006 0.000 0.295 64 I C -1.787 174.541 176.117 0.352 0.000 1.219 64 I CA -0.723 60.754 61.300 0.296 0.000 1.030 64 I CB 2.450 40.594 38.000 0.240 0.000 1.259 64 I HN 0.718 nan 8.210 nan 0.000 0.423 65 L N 5.486 126.909 121.223 0.334 0.000 2.325 65 L HA 0.841 5.184 4.340 0.006 0.000 0.281 65 L C -0.504 176.485 176.870 0.199 0.000 1.004 65 L CA -0.089 54.953 54.840 0.336 0.000 0.823 65 L CB 1.400 43.657 42.059 0.329 0.000 1.236 65 L HN 0.677 nan 8.230 nan 0.000 0.415 66 A N 4.864 127.764 122.820 0.133 0.000 2.330 66 A HA 0.809 5.132 4.320 0.006 0.000 0.327 66 A C -1.109 176.492 177.584 0.028 0.000 1.155 66 A CA -0.416 51.645 52.037 0.040 0.000 0.803 66 A CB 0.591 19.580 19.000 -0.018 0.000 1.208 66 A HN 0.949 nan 8.150 nan 0.000 0.477 67 H N -0.144 118.865 119.070 -0.102 0.000 3.016 67 H HA 0.834 5.394 4.556 0.005 0.000 0.362 67 H C -1.691 173.551 175.328 -0.142 0.000 1.233 67 H CA -0.303 55.647 56.048 -0.163 0.000 1.124 67 H CB 1.742 31.409 29.762 -0.158 0.000 1.850 67 H HN 0.646 nan 8.280 nan 0.000 0.549 68 T N 0.515 114.988 114.554 -0.135 0.000 2.894 68 T HA 0.212 4.565 4.350 0.006 0.000 0.309 68 T C -1.213 173.467 174.700 -0.034 0.000 1.208 68 T CA -0.731 61.285 62.100 -0.140 0.000 1.016 68 T CB 1.624 70.396 68.868 -0.161 0.000 1.192 68 T HN 0.662 nan 8.240 nan 0.000 0.491 69 E N 2.434 122.647 120.200 0.023 0.000 2.384 69 E HA 0.466 4.819 4.350 0.006 0.000 0.266 69 E C -0.719 175.967 176.600 0.143 0.000 1.012 69 E CA -0.095 56.358 56.400 0.087 0.000 0.901 69 E CB 0.552 30.289 29.700 0.061 0.000 0.967 69 E HN 0.461 nan 8.360 nan 0.000 0.435 70 F N -1.408 118.440 119.950 -0.169 0.000 2.678 70 F HA 0.378 4.908 4.527 0.006 0.000 0.308 70 F C -1.399 174.290 175.800 -0.186 0.000 1.118 70 F CA -1.270 56.591 58.000 -0.232 0.000 0.959 70 F CB 1.188 39.873 39.000 -0.524 0.000 1.305 70 F HN 0.060 nan 8.300 nan 0.000 0.443 71 T N 4.838 119.130 114.554 -0.437 0.000 2.893 71 T HA 0.462 4.815 4.350 0.006 0.000 0.324 71 T C -2.794 171.630 174.700 -0.459 0.000 1.082 71 T CA -1.106 60.715 62.100 -0.464 0.000 0.983 71 T CB 1.107 69.876 68.868 -0.165 0.000 1.005 71 T HN 0.467 nan 8.240 nan 0.000 0.475 72 P HA 0.277 nan 4.420 nan 0.000 0.272 72 P C -0.106 177.229 177.300 0.058 0.000 1.223 72 P CA -0.196 62.789 63.100 -0.192 0.000 0.784 72 P CB 0.801 32.431 31.700 -0.117 0.000 0.923 73 T N -2.296 112.390 114.554 0.220 0.000 2.858 73 T HA 0.297 4.650 4.350 0.006 0.000 0.285 73 T C 1.138 175.942 174.700 0.173 0.000 1.052 73 T CA -0.658 61.534 62.100 0.153 0.000 1.009 73 T CB 1.156 70.099 68.868 0.125 0.000 1.241 73 T HN 0.355 nan 8.240 nan 0.000 0.542 74 E N -0.040 120.224 120.200 0.108 0.000 2.274 74 E HA -0.009 4.344 4.350 0.006 0.000 0.194 74 E C 1.390 178.039 176.600 0.081 0.000 0.996 74 E CA 0.953 57.404 56.400 0.084 0.000 0.840 74 E CB -0.628 29.101 29.700 0.049 0.000 0.772 74 E HN 0.645 nan 8.360 nan 0.000 0.491 75 T N 0.490 115.094 114.554 0.083 0.000 2.978 75 T HA 0.039 4.393 4.350 0.006 0.000 0.248 75 T C -0.111 174.617 174.700 0.045 0.000 1.018 75 T CA -0.232 61.899 62.100 0.051 0.000 1.026 75 T CB 0.317 69.206 68.868 0.034 0.000 1.032 75 T HN 0.020 nan 8.240 nan 0.000 0.485 76 D N 3.231 123.674 120.400 0.072 0.000 2.277 76 D HA 0.241 4.885 4.640 0.006 0.000 0.249 76 D C 0.282 176.564 176.300 -0.029 0.000 1.134 76 D CA 0.187 54.170 54.000 -0.028 0.000 0.863 76 D CB 1.428 42.185 40.800 -0.072 0.000 1.143 76 D HN 0.302 nan 8.370 nan 0.000 0.458 77 T N 0.094 114.589 114.554 -0.098 0.000 2.845 77 T HA 0.471 4.825 4.350 0.006 0.000 0.288 77 T C -0.333 174.274 174.700 -0.156 0.000 0.980 77 T CA -0.545 61.575 62.100 0.033 0.000 1.071 77 T CB 0.474 69.391 68.868 0.081 0.000 0.941 77 T HN 0.139 nan 8.240 nan 0.000 0.487 78 Y N 0.909 121.436 120.300 0.377 0.000 2.487 78 Y HA 0.723 5.277 4.550 0.006 0.000 0.337 78 Y C 0.419 176.471 175.900 0.254 0.000 1.076 78 Y CA -0.891 57.357 58.100 0.247 0.000 1.115 78 Y CB 2.175 40.699 38.460 0.107 0.000 1.235 78 Y HN 1.161 nan 8.280 nan 0.000 0.468 79 A N 0.602 123.564 122.820 0.237 0.000 2.610 79 A HA 0.681 5.004 4.320 0.006 0.000 0.291 79 A C -1.908 175.659 177.584 -0.028 0.000 1.086 79 A CA -0.751 51.315 52.037 0.049 0.000 0.677 79 A CB 1.195 20.096 19.000 -0.165 0.000 1.278 79 A HN 0.842 nan 8.150 nan 0.000 0.414 80 c N 0.896 119.444 118.600 -0.087 0.000 2.396 80 c HA 0.839 5.412 4.570 0.006 0.000 0.321 80 c C -0.198 173.826 174.090 -0.110 0.000 1.233 80 c CA -0.454 55.826 56.329 -0.081 0.000 1.440 80 c CB 0.465 42.943 42.510 -0.054 0.000 2.110 80 c HN 0.904 nan 8.230 nan 0.000 0.473 81 R N 5.111 125.553 120.500 -0.098 0.000 2.337 81 R HA 0.715 5.059 4.340 0.006 0.000 0.319 81 R C -1.526 174.720 176.300 -0.089 0.000 0.954 81 R CA -0.304 55.738 56.100 -0.097 0.000 0.840 81 R CB 1.249 31.498 30.300 -0.085 0.000 1.164 81 R HN 0.667 nan 8.270 nan 0.000 0.472 82 V N 4.613 124.472 119.914 -0.091 0.000 2.483 82 V HA 0.403 4.526 4.120 0.006 0.000 0.295 82 V C -0.129 175.916 176.094 -0.082 0.000 1.035 82 V CA -0.654 61.582 62.300 -0.107 0.000 0.896 82 V CB 1.763 33.506 31.823 -0.133 0.000 0.986 82 V HN 0.642 nan 8.190 nan 0.000 0.447 83 K N 3.824 124.171 120.400 -0.088 0.000 2.376 83 K HA 0.500 4.824 4.320 0.006 0.000 0.257 83 K C -1.462 175.123 176.600 -0.025 0.000 0.939 83 K CA -0.574 55.682 56.287 -0.052 0.000 0.809 83 K CB 1.198 33.662 32.500 -0.060 0.000 1.121 83 K HN 0.928 nan 8.250 nan 0.000 0.425 84 H N 2.726 121.733 119.070 -0.104 0.000 3.085 84 H HA 0.080 4.639 4.556 0.005 0.000 0.356 84 H C -0.281 175.036 175.328 -0.019 0.000 1.178 84 H CA -0.362 55.630 56.048 -0.094 0.000 1.214 84 H CB 1.943 31.622 29.762 -0.139 0.000 1.881 84 H HN 0.688 nan 8.280 nan 0.000 0.538 85 D N 1.687 121.824 120.400 -0.439 0.000 2.190 85 D HA -0.156 4.487 4.640 0.006 0.000 0.200 85 D C 1.746 178.043 176.300 -0.004 0.000 0.992 85 D CA 1.874 55.759 54.000 -0.191 0.000 0.854 85 D CB 0.072 40.740 40.800 -0.220 0.000 0.936 85 D HN 0.561 nan 8.370 nan 0.000 0.462 86 S N -0.663 115.148 115.700 0.186 0.000 2.595 86 S HA -0.053 4.420 4.470 0.006 0.000 0.235 86 S C 0.932 175.618 174.600 0.143 0.000 0.974 86 S CA 0.262 58.597 58.200 0.226 0.000 0.942 86 S CB -0.142 63.258 63.200 0.334 0.000 0.766 86 S HN 0.138 nan 8.310 nan 0.000 0.536 87 M N 0.453 120.121 119.600 0.114 0.000 2.259 87 M HA 0.556 5.039 4.480 0.006 0.000 0.304 87 M C 0.921 177.245 176.300 0.040 0.000 1.019 87 M CA -0.399 54.942 55.300 0.069 0.000 0.922 87 M CB 2.145 34.784 32.600 0.065 0.000 1.600 87 M HN 0.086 nan 8.290 nan 0.000 0.433 88 A N 1.940 124.778 122.820 0.031 0.000 1.933 88 A HA -0.014 4.309 4.320 0.006 0.000 0.218 88 A C 0.722 178.314 177.584 0.015 0.000 1.175 88 A CA 1.486 53.535 52.037 0.020 0.000 0.628 88 A CB 0.020 19.031 19.000 0.019 0.000 0.814 88 A HN 0.748 nan 8.150 nan 0.000 0.444 89 E N -0.834 119.376 120.200 0.016 0.000 2.299 89 E HA 0.479 4.832 4.350 0.006 0.000 0.265 89 E C -2.865 173.739 176.600 0.006 0.000 0.911 89 E CA -2.446 53.959 56.400 0.009 0.000 0.789 89 E CB 0.726 30.432 29.700 0.011 0.000 1.246 89 E HN 0.034 nan 8.360 nan 0.000 0.427 90 P HA 0.161 nan 4.420 nan 0.000 0.271 90 P C -0.632 176.656 177.300 -0.020 0.000 1.218 90 P CA -0.149 62.941 63.100 -0.016 0.000 0.780 90 P CB 0.610 32.294 31.700 -0.026 0.000 0.901 91 K N 1.241 121.622 120.400 -0.032 0.000 2.185 91 K HA 0.445 4.768 4.320 0.006 0.000 0.269 91 K C -0.694 175.863 176.600 -0.072 0.000 0.987 91 K CA -0.316 55.949 56.287 -0.037 0.000 0.865 91 K CB 0.625 33.109 32.500 -0.026 0.000 1.090 91 K HN 0.336 nan 8.250 nan 0.000 0.450 92 T N 2.805 117.300 114.554 -0.098 0.000 2.824 92 T HA 0.389 4.743 4.350 0.006 0.000 0.280 92 T C -1.300 173.268 174.700 -0.219 0.000 0.995 92 T CA -0.702 61.276 62.100 -0.203 0.000 1.009 92 T CB 1.311 70.010 68.868 -0.281 0.000 0.955 92 T HN 0.436 nan 8.240 nan 0.000 0.452 93 V N 3.769 123.540 119.914 -0.238 0.000 2.709 93 V HA 0.678 4.801 4.120 0.006 0.000 0.308 93 V C -1.853 174.140 176.094 -0.170 0.000 1.062 93 V CA -0.853 61.363 62.300 -0.140 0.000 0.901 93 V CB 1.288 33.115 31.823 0.007 0.000 1.003 93 V HN 0.802 nan 8.190 nan 0.000 0.425 94 Y N 3.935 124.299 120.300 0.108 0.000 2.320 94 Y HA 0.464 5.017 4.550 0.006 0.000 0.324 94 Y C -0.070 175.958 175.900 0.214 0.000 1.190 94 Y CA -0.009 58.179 58.100 0.146 0.000 1.215 94 Y CB 1.249 39.768 38.460 0.097 0.000 1.221 94 Y HN 0.896 nan 8.280 nan 0.000 0.486 95 W N 4.935 126.384 121.300 0.249 0.000 2.419 95 W HA 0.195 4.859 4.660 0.006 0.000 0.312 95 W C -0.704 175.933 176.519 0.197 0.000 1.323 95 W CA -0.789 56.672 57.345 0.193 0.000 1.293 95 W CB 0.258 29.828 29.460 0.184 0.000 1.324 95 W HN 0.380 nan 8.180 nan 0.000 0.512 96 D N 5.897 126.146 120.400 -0.251 0.000 2.329 96 D HA 0.107 4.751 4.640 0.006 0.000 0.232 96 D C 1.501 177.371 176.300 -0.717 0.000 1.088 96 D CA -0.421 53.311 54.000 -0.446 0.000 0.835 96 D CB 1.060 41.774 40.800 -0.144 0.000 1.078 96 D HN 0.688 nan 8.370 nan 0.000 0.495 97 R N 2.379 122.288 120.500 -0.986 0.000 2.237 97 R HA -0.054 4.290 4.340 0.006 0.000 0.219 97 R C 0.014 176.234 176.300 -0.134 0.000 1.080 97 R CA 0.958 56.711 56.100 -0.579 0.000 0.995 97 R CB 0.044 30.033 30.300 -0.518 0.000 0.875 97 R HN 0.146 nan 8.270 nan 0.000 0.462 98 D N -0.001 120.314 120.400 -0.143 0.000 2.340 98 D HA 0.181 4.825 4.640 0.006 0.000 0.220 98 D C 0.168 176.460 176.300 -0.014 0.000 1.039 98 D CA 0.713 54.684 54.000 -0.049 0.000 0.866 98 D CB 0.322 41.089 40.800 -0.056 0.000 0.913 98 D HN 0.236 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.597 119.600 -0.005 0.000 2.572 99 M HA 0.000 4.483 4.480 0.006 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.616 32.600 0.027 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411