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 1rjz_1_E 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 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 I N 1.703 122.275 120.570 0.004 0.000 2.913 1 I HA 0.536 4.706 4.170 0.000 0.000 0.302 1 I C -0.966 175.194 176.117 0.072 0.000 1.246 1 I CA -0.435 60.870 61.300 0.008 0.000 1.010 1 I CB 2.560 40.528 38.000 -0.054 0.000 1.259 1 I HN 0.657 nan 8.210 nan 0.000 0.434 2 Q N 3.618 123.479 119.800 0.101 0.000 2.268 2 Q HA 0.430 4.770 4.340 0.000 0.000 0.266 2 Q C -1.310 174.807 176.000 0.196 0.000 1.006 2 Q CA -0.828 55.090 55.803 0.191 0.000 0.824 2 Q CB 3.535 32.371 28.738 0.163 0.000 1.306 2 Q HN 0.436 nan 8.270 nan 0.000 0.424 3 K N 1.420 121.980 120.400 0.267 0.000 2.182 3 K HA 0.447 4.767 4.320 0.000 0.000 0.262 3 K C -0.533 176.195 176.600 0.214 0.000 0.957 3 K CA -0.611 55.799 56.287 0.206 0.000 0.842 3 K CB 1.807 34.422 32.500 0.191 0.000 1.099 3 K HN 0.354 nan 8.250 nan 0.000 0.438 4 T N 4.810 119.457 114.554 0.155 0.000 2.814 4 T HA 0.145 4.495 4.350 0.000 0.000 0.297 4 T C -2.360 172.395 174.700 0.092 0.000 0.956 4 T CA -1.243 60.933 62.100 0.126 0.000 1.123 4 T CB 0.463 69.393 68.868 0.103 0.000 0.902 4 T HN 0.251 nan 8.240 nan 0.000 0.528 5 P HA 0.072 nan 4.420 nan 0.000 0.265 5 P C -0.491 176.848 177.300 0.066 0.000 1.193 5 P CA -0.167 62.966 63.100 0.055 0.000 0.765 5 P CB 0.424 32.052 31.700 -0.119 0.000 0.823 6 Q N 2.711 122.563 119.800 0.088 0.000 2.325 6 Q HA 0.477 4.817 4.340 0.000 0.000 0.262 6 Q C -0.040 176.001 176.000 0.067 0.000 0.968 6 Q CA -0.290 55.554 55.803 0.068 0.000 0.877 6 Q CB 1.409 30.183 28.738 0.061 0.000 1.253 6 Q HN 0.445 nan 8.270 nan 0.000 0.448 7 I N 0.979 121.596 120.570 0.079 0.000 2.648 7 I HA 0.443 4.613 4.170 0.000 0.000 0.304 7 I C 0.072 176.287 176.117 0.163 0.000 1.009 7 I CA -0.823 60.540 61.300 0.104 0.000 1.114 7 I CB 1.662 39.705 38.000 0.072 0.000 1.293 7 I HN 0.257 nan 8.210 nan 0.000 0.449 8 Q N 3.248 123.195 119.800 0.246 0.000 2.284 8 Q HA 0.533 4.873 4.340 0.000 0.000 0.269 8 Q C -1.750 174.488 176.000 0.397 0.000 1.026 8 Q CA -0.618 55.390 55.803 0.340 0.000 0.831 8 Q CB 3.582 32.565 28.738 0.408 0.000 1.322 8 Q HN 0.420 nan 8.270 nan 0.000 0.419 9 V N 3.922 124.062 119.914 0.375 0.000 2.407 9 V HA 0.602 4.723 4.120 0.000 0.000 0.291 9 V C -1.272 175.084 176.094 0.437 0.000 1.018 9 V CA -0.633 61.815 62.300 0.247 0.000 0.842 9 V CB 0.620 32.555 31.823 0.187 0.000 0.996 9 V HN 0.723 nan 8.190 nan 0.000 0.426 10 Y N 1.850 122.260 120.300 0.183 0.000 2.624 10 Y HA 0.777 5.327 4.550 0.001 0.000 0.334 10 Y C -0.099 175.862 175.900 0.103 0.000 1.155 10 Y CA -1.169 57.094 58.100 0.272 0.000 1.046 10 Y CB 1.036 39.605 38.460 0.182 0.000 1.316 10 Y HN 0.512 nan 8.280 nan 0.000 0.457 11 S N 1.268 117.113 115.700 0.243 0.000 2.632 11 S HA 0.358 4.829 4.470 0.000 0.000 0.271 11 S C 0.838 175.505 174.600 0.112 0.000 1.260 11 S CA -0.564 57.695 58.200 0.097 0.000 1.010 11 S CB 1.897 65.255 63.200 0.264 0.000 0.965 11 S HN 0.990 nan 8.310 nan 0.000 0.534 12 R N 0.319 120.818 120.500 -0.002 0.000 2.153 12 R HA 0.019 4.359 4.340 0.000 0.000 0.218 12 R C -0.035 176.047 176.300 -0.364 0.000 1.072 12 R CA 0.878 56.881 56.100 -0.161 0.000 0.990 12 R CB -0.004 30.155 30.300 -0.234 0.000 0.889 12 R HN 0.758 nan 8.270 nan 0.000 0.452 13 H N -0.560 118.556 119.070 0.077 0.000 2.865 13 H HA 0.340 4.896 4.556 0.000 0.000 0.372 13 H C -2.512 172.876 175.328 0.101 0.000 1.173 13 H CA -2.604 53.481 56.048 0.063 0.000 1.147 13 H CB 1.826 31.600 29.762 0.020 0.000 1.805 13 H HN -0.047 nan 8.280 nan 0.000 0.553 14 P HA 0.011 nan 4.420 nan 0.000 0.264 14 P C -2.293 175.116 177.300 0.182 0.000 1.193 14 P CA -0.756 62.451 63.100 0.178 0.000 0.763 14 P CB -0.097 31.677 31.700 0.123 0.000 0.810 15 P HA 0.082 nan 4.420 nan 0.000 0.268 15 P C -0.577 176.808 177.300 0.142 0.000 1.205 15 P CA 0.434 63.679 63.100 0.242 0.000 0.771 15 P CB 1.049 33.046 31.700 0.495 0.000 0.858 16 E N 1.845 122.092 120.200 0.079 0.000 2.274 16 E HA 0.192 4.542 4.350 0.000 0.000 0.269 16 E C -0.748 175.871 176.600 0.032 0.000 0.891 16 E CA -0.842 55.587 56.400 0.047 0.000 0.784 16 E CB 1.066 30.774 29.700 0.013 0.000 1.225 16 E HN 0.343 nan 8.360 nan 0.000 0.412 17 N N 1.192 119.925 118.700 0.055 0.000 2.414 17 N HA 0.096 4.836 4.740 0.000 0.000 0.268 17 N C 0.829 176.349 175.510 0.017 0.000 1.286 17 N CA 1.435 54.518 53.050 0.054 0.000 0.896 17 N CB 0.828 39.356 38.487 0.068 0.000 1.093 17 N HN 0.883 nan 8.380 nan 0.000 0.480 18 G N 1.337 110.134 108.800 -0.005 0.000 2.179 18 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 18 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 18 G C 0.168 175.036 174.900 -0.054 0.000 0.990 18 G CA -0.099 44.989 45.100 -0.021 0.000 0.646 18 G HN 0.607 nan 8.290 nan 0.000 0.517 19 K N 1.130 121.480 120.400 -0.084 0.000 2.244 19 K HA 0.580 4.900 4.320 0.000 0.000 0.260 19 K C -2.625 173.864 176.600 -0.185 0.000 0.951 19 K CA -2.297 53.925 56.287 -0.108 0.000 0.826 19 K CB 1.921 34.370 32.500 -0.085 0.000 1.108 19 K HN -0.050 nan 8.250 nan 0.000 0.433 20 P HA 0.052 nan 4.420 nan 0.000 0.266 20 P C -0.928 176.238 177.300 -0.223 0.000 1.195 20 P CA -0.033 62.947 63.100 -0.200 0.000 0.768 20 P CB 0.589 32.218 31.700 -0.119 0.000 0.838 21 N N 1.681 120.202 118.700 -0.299 0.000 3.439 21 N HA 0.454 5.194 4.740 0.000 0.000 0.313 21 N C -1.833 173.662 175.510 -0.025 0.000 1.598 21 N CA -0.321 52.625 53.050 -0.173 0.000 0.830 21 N CB 1.256 39.550 38.487 -0.321 0.000 1.849 21 N HN 0.008 nan 8.380 nan 0.000 0.598 22 I N 2.284 122.929 120.570 0.125 0.000 2.478 22 I HA 0.357 4.527 4.170 0.000 0.000 0.287 22 I C -0.626 175.558 176.117 0.112 0.000 1.042 22 I CA -0.569 60.820 61.300 0.149 0.000 1.067 22 I CB 1.173 39.205 38.000 0.054 0.000 1.233 22 I HN 0.400 nan 8.210 nan 0.000 0.431 23 L N 7.842 129.032 121.223 -0.055 0.000 2.265 23 L HA 0.446 4.786 4.340 0.000 0.000 0.288 23 L C -0.035 176.611 176.870 -0.373 0.000 1.058 23 L CA 0.225 54.743 54.840 -0.537 0.000 0.809 23 L CB 0.251 41.547 42.059 -1.271 0.000 1.179 23 L HN 0.450 nan 8.230 nan 0.000 0.429 24 N N 3.428 121.838 118.700 -0.483 0.000 2.466 24 N HA 0.412 5.152 4.740 0.000 0.000 0.294 24 N C -1.310 173.946 175.510 -0.424 0.000 1.129 24 N CA -0.348 52.421 53.050 -0.469 0.000 0.931 24 N CB 1.940 39.910 38.487 -0.863 0.000 1.193 24 N HN 0.586 nan 8.380 nan 0.000 0.500 25 c N 3.151 121.654 118.600 -0.162 0.000 2.478 25 c HA 0.377 4.947 4.570 0.000 0.000 0.334 25 c C -1.188 173.005 174.090 0.172 0.000 1.106 25 c CA -0.746 55.576 56.329 -0.013 0.000 1.363 25 c CB -1.161 41.330 42.510 -0.031 0.000 1.941 25 c HN 0.679 nan 8.230 nan 0.000 0.436 26 Y N 5.490 125.871 120.300 0.134 0.000 2.335 26 Y HA 0.673 5.224 4.550 0.000 0.000 0.339 26 Y C -0.481 175.532 175.900 0.189 0.000 0.987 26 Y CA -0.455 57.769 58.100 0.207 0.000 1.140 26 Y CB 1.303 39.959 38.460 0.326 0.000 1.173 26 Y HN 0.542 nan 8.280 nan 0.000 0.486 27 V N 6.511 126.428 119.914 0.005 0.000 2.409 27 V HA 0.593 4.714 4.120 0.000 0.000 0.291 27 V C -0.163 175.970 176.094 0.064 0.000 1.020 27 V CA -0.368 61.951 62.300 0.032 0.000 0.848 27 V CB 1.486 33.335 31.823 0.042 0.000 0.990 27 V HN 0.895 nan 8.190 nan 0.000 0.430 28 T N 0.978 115.555 114.554 0.038 0.000 2.838 28 T HA 0.561 4.911 4.350 0.000 0.000 0.292 28 T C -0.394 174.379 174.700 0.123 0.000 1.113 28 T CA -0.548 61.566 62.100 0.023 0.000 1.008 28 T CB 2.010 70.756 68.868 -0.203 0.000 1.259 28 T HN 0.430 nan 8.240 nan 0.000 0.520 29 Q N -0.982 118.833 119.800 0.025 0.000 2.489 29 Q HA -0.138 4.202 4.340 0.000 0.000 0.259 29 Q C -0.404 175.667 176.000 0.118 0.000 0.934 29 Q CA 0.991 56.827 55.803 0.056 0.000 1.131 29 Q CB -2.908 25.872 28.738 0.071 0.000 1.472 29 Q HN 0.842 nan 8.270 nan 0.000 0.560 30 F N -1.596 118.383 119.950 0.049 0.000 2.483 30 F HA 0.885 5.413 4.527 0.000 0.000 0.329 30 F C 0.184 176.119 175.800 0.224 0.000 1.064 30 F CA -1.073 56.900 58.000 -0.046 0.000 0.986 30 F CB 1.629 40.344 39.000 -0.474 0.000 1.218 30 F HN 0.033 nan 8.300 nan 0.000 0.484 31 H N 1.338 120.654 119.070 0.411 0.000 3.151 31 H HA 0.273 4.829 4.556 0.001 0.000 0.333 31 H C -3.120 172.481 175.328 0.455 0.000 1.093 31 H CA -1.485 54.819 56.048 0.428 0.000 1.342 31 H CB 2.873 32.807 29.762 0.287 0.000 1.983 31 H HN 0.522 nan 8.280 nan 0.000 0.503 32 P HA 0.036 nan 4.420 nan 0.000 0.271 32 P C -2.131 175.211 177.300 0.069 0.000 1.238 32 P CA -0.795 62.357 63.100 0.087 0.000 0.794 32 P CB 0.662 32.396 31.700 0.057 0.000 0.959 33 P HA -0.139 nan 4.420 nan 0.000 0.223 33 P C 0.776 178.060 177.300 -0.028 0.000 1.151 33 P CA 1.256 64.022 63.100 -0.557 0.000 0.787 33 P CB -0.265 30.577 31.700 -1.430 0.000 0.788 34 H N 1.096 120.122 119.070 -0.073 0.000 2.886 34 H HA 0.343 4.899 4.556 0.000 0.000 0.329 34 H C -0.483 174.848 175.328 0.005 0.000 1.044 34 H CA 0.362 56.380 56.048 -0.050 0.000 1.456 34 H CB 0.144 29.854 29.762 -0.086 0.000 1.464 34 H HN 0.036 nan 8.280 nan 0.000 0.573 35 I N 4.293 124.478 120.570 -0.643 0.000 2.785 35 I HA 0.142 4.313 4.170 0.000 0.000 0.293 35 I C -1.387 174.457 176.117 -0.455 0.000 1.446 35 I CA -0.540 60.494 61.300 -0.443 0.000 1.028 35 I CB 2.144 39.797 38.000 -0.579 0.000 1.349 35 I HN 0.620 nan 8.210 nan 0.000 0.438 36 E N 7.310 127.340 120.200 -0.284 0.000 2.133 36 E HA 0.556 4.906 4.350 0.000 0.000 0.274 36 E C -1.249 175.260 176.600 -0.152 0.000 0.930 36 E CA -0.492 55.793 56.400 -0.192 0.000 0.770 36 E CB 2.163 31.801 29.700 -0.103 0.000 1.104 36 E HN 0.367 nan 8.360 nan 0.000 0.403 37 I N 2.708 123.196 120.570 -0.137 0.000 2.406 37 I HA 0.240 4.411 4.170 0.000 0.000 0.290 37 I C -0.141 175.921 176.117 -0.090 0.000 0.999 37 I CA -0.665 60.567 61.300 -0.113 0.000 1.124 37 I CB 1.362 39.299 38.000 -0.106 0.000 1.289 37 I HN 0.296 nan 8.210 nan 0.000 0.441 38 Q N 6.572 126.323 119.800 -0.083 0.000 2.353 38 Q HA 0.615 4.955 4.340 0.000 0.000 0.268 38 Q C -1.125 174.825 176.000 -0.082 0.000 1.045 38 Q CA -0.794 54.964 55.803 -0.075 0.000 0.811 38 Q CB 3.385 32.085 28.738 -0.064 0.000 1.305 38 Q HN 0.587 nan 8.270 nan 0.000 0.447 39 M N 3.646 123.198 119.600 -0.081 0.000 2.167 39 M HA 0.429 4.909 4.480 0.000 0.000 0.333 39 M C -1.167 175.094 176.300 -0.065 0.000 1.030 39 M CA -0.558 54.689 55.300 -0.088 0.000 0.963 39 M CB 1.047 33.583 32.600 -0.106 0.000 1.589 39 M HN 0.356 nan 8.290 nan 0.000 0.431 40 L N 3.161 124.342 121.223 -0.070 0.000 2.334 40 L HA 0.611 4.951 4.340 0.000 0.000 0.273 40 L C -0.257 176.577 176.870 -0.061 0.000 1.013 40 L CA -0.620 54.183 54.840 -0.062 0.000 0.816 40 L CB 1.631 43.642 42.059 -0.081 0.000 1.278 40 L HN 0.537 nan 8.230 nan 0.000 0.431 41 K N 2.330 122.673 120.400 -0.094 0.000 2.483 41 K HA 0.316 4.636 4.320 0.000 0.000 0.256 41 K C -0.415 176.065 176.600 -0.201 0.000 0.961 41 K CA -0.396 55.737 56.287 -0.257 0.000 0.873 41 K CB 0.500 32.883 32.500 -0.195 0.000 1.107 41 K HN 0.693 nan 8.250 nan 0.000 0.432 42 N N 3.129 121.705 118.700 -0.206 0.000 2.714 42 N HA -0.230 4.510 4.740 0.000 0.000 0.250 42 N C 0.561 176.054 175.510 -0.028 0.000 1.117 42 N CA 1.474 54.472 53.050 -0.087 0.000 0.719 42 N CB -1.008 37.423 38.487 -0.093 0.000 1.081 42 N HN 1.101 nan 8.380 nan 0.000 0.557 43 G N -0.314 108.472 108.800 -0.024 0.000 2.345 43 G HA2 -0.339 3.622 3.960 0.000 0.000 0.218 43 G HA3 -0.339 3.622 3.960 0.000 0.000 0.218 43 G C -0.016 174.870 174.900 -0.023 0.000 1.058 43 G CA 0.518 45.615 45.100 -0.006 0.000 0.632 43 G HN 0.508 nan 8.290 nan 0.000 0.508 44 K N 1.878 122.260 120.400 -0.030 0.000 2.312 44 K HA 0.382 4.703 4.320 0.000 0.000 0.287 44 K C 0.793 177.375 176.600 -0.031 0.000 1.062 44 K CA -0.479 55.792 56.287 -0.026 0.000 0.934 44 K CB 0.461 32.948 32.500 -0.021 0.000 1.027 44 K HN 0.324 nan 8.250 nan 0.000 0.478 45 K N 4.724 125.107 120.400 -0.028 0.000 2.569 45 K HA -0.085 4.235 4.320 0.000 0.000 0.280 45 K C -0.289 176.298 176.600 -0.023 0.000 0.984 45 K CA 0.259 56.528 56.287 -0.030 0.000 1.064 45 K CB 0.336 32.819 32.500 -0.028 0.000 0.866 45 K HN 0.528 nan 8.250 nan 0.000 0.492 46 I N 6.241 126.796 120.570 -0.024 0.000 2.612 46 I HA 0.087 4.257 4.170 0.000 0.000 0.295 46 I C -1.564 174.541 176.117 -0.020 0.000 1.011 46 I CA -2.129 59.164 61.300 -0.012 0.000 1.326 46 I CB 1.331 39.325 38.000 -0.009 0.000 1.427 46 I HN 0.698 nan 8.210 nan 0.000 0.537 47 P HA -0.039 nan 4.420 nan 0.000 0.207 47 P C -0.144 177.140 177.300 -0.027 0.000 1.208 47 P CA 0.410 63.500 63.100 -0.017 0.000 0.908 47 P CB 0.153 31.849 31.700 -0.007 0.000 0.744 48 K N 1.296 121.682 120.400 -0.023 0.000 2.110 48 K HA 0.235 4.555 4.320 0.000 0.000 0.260 48 K C -1.200 175.363 176.600 -0.062 0.000 1.126 48 K CA -0.062 56.204 56.287 -0.035 0.000 1.005 48 K CB -0.629 31.860 32.500 -0.020 0.000 1.336 48 K HN -0.159 nan 8.250 nan 0.000 0.369 49 V N 4.114 123.976 119.914 -0.085 0.000 2.357 49 V HA 0.208 4.328 4.120 0.000 0.000 0.284 49 V C -0.084 175.903 176.094 -0.177 0.000 1.018 49 V CA -0.794 61.426 62.300 -0.132 0.000 0.841 49 V CB 1.258 33.015 31.823 -0.110 0.000 0.991 49 V HN 0.682 nan 8.190 nan 0.000 0.437 50 E N 4.473 124.486 120.200 -0.311 0.000 2.277 50 E HA 0.530 4.880 4.350 0.000 0.000 0.274 50 E C -0.860 175.516 176.600 -0.373 0.000 1.022 50 E CA -0.675 55.513 56.400 -0.354 0.000 0.853 50 E CB 1.068 30.509 29.700 -0.432 0.000 1.086 50 E HN 0.481 nan 8.360 nan 0.000 0.397 51 M N 2.273 121.778 119.600 -0.158 0.000 2.311 51 M HA 0.222 4.702 4.480 0.000 0.000 0.325 51 M C -0.058 176.277 176.300 0.057 0.000 1.061 51 M CA -0.756 54.517 55.300 -0.045 0.000 0.957 51 M CB 1.444 34.029 32.600 -0.025 0.000 1.646 51 M HN 0.501 nan 8.290 nan 0.000 0.434 52 S N 1.468 117.253 115.700 0.142 0.000 2.600 52 S HA 0.288 4.758 4.470 0.000 0.000 0.265 52 S C -0.040 174.631 174.600 0.119 0.000 1.325 52 S CA -0.682 57.619 58.200 0.169 0.000 1.002 52 S CB 0.926 64.260 63.200 0.222 0.000 0.921 52 S HN 0.627 nan 8.310 nan 0.000 0.554 53 D N 0.441 120.902 120.400 0.101 0.000 2.363 53 D HA 0.110 4.751 4.640 0.000 0.000 0.240 53 D C -0.095 176.251 176.300 0.078 0.000 1.236 53 D CA 0.213 54.258 54.000 0.074 0.000 0.927 53 D CB 0.425 41.261 40.800 0.061 0.000 1.150 53 D HN 0.559 nan 8.370 nan 0.000 0.458 54 M N 0.361 119.998 119.600 0.063 0.000 2.367 54 M HA 0.224 4.704 4.480 0.000 0.000 0.339 54 M C -0.912 175.381 176.300 -0.012 0.000 1.177 54 M CA 0.028 55.360 55.300 0.053 0.000 1.068 54 M CB 1.043 33.707 32.600 0.106 0.000 1.602 54 M HN 0.205 nan 8.290 nan 0.000 0.457 55 S N 2.821 118.365 115.700 -0.260 0.000 2.618 55 S HA 0.768 5.238 4.470 0.000 0.000 0.277 55 S C -1.408 172.804 174.600 -0.647 0.000 1.138 55 S CA -0.709 57.228 58.200 -0.438 0.000 0.844 55 S CB 1.694 64.545 63.200 -0.581 0.000 1.127 55 S HN 0.631 nan 8.310 nan 0.000 0.474 56 F N -0.522 119.095 119.950 -0.556 0.000 2.540 56 F HA 0.853 5.380 4.527 0.000 0.000 0.317 56 F C -0.137 175.548 175.800 -0.192 0.000 1.104 56 F CA -0.777 56.874 58.000 -0.581 0.000 0.913 56 F CB 0.761 39.149 39.000 -1.020 0.000 1.170 56 F HN 0.421 nan 8.300 nan 0.000 0.450 57 S N 2.131 117.924 115.700 0.155 0.000 2.634 57 S HA 0.198 4.669 4.470 0.000 0.000 0.261 57 S C 1.036 175.641 174.600 0.008 0.000 1.271 57 S CA -0.783 57.482 58.200 0.108 0.000 0.985 57 S CB 0.893 64.162 63.200 0.115 0.000 0.968 57 S HN 0.769 nan 8.310 nan 0.000 0.568 58 K N 1.007 121.336 120.400 -0.117 0.000 2.280 58 K HA -0.112 4.208 4.320 0.000 0.000 0.202 58 K C 0.864 177.191 176.600 -0.455 0.000 1.047 58 K CA 1.265 57.384 56.287 -0.280 0.000 0.942 58 K CB -0.181 32.179 32.500 -0.232 0.000 0.739 58 K HN 0.596 nan 8.250 nan 0.000 0.457 59 D N -1.162 119.089 120.400 -0.249 0.000 2.352 59 D HA -0.115 4.525 4.640 0.000 0.000 0.236 59 D C -0.068 176.198 176.300 -0.057 0.000 1.148 59 D CA -0.167 53.700 54.000 -0.223 0.000 0.844 59 D CB -0.519 40.240 40.800 -0.068 0.000 0.933 59 D HN 0.398 nan 8.370 nan 0.000 0.507 60 W N -0.031 121.283 121.300 0.023 0.000 1.134 60 W HA -0.341 4.319 4.660 0.000 0.000 0.226 60 W C 0.951 177.340 176.519 -0.217 0.000 0.941 60 W CA 0.607 57.880 57.345 -0.121 0.000 0.372 60 W CB -2.003 27.367 29.460 -0.150 0.000 1.939 60 W HN 0.222 nan 8.180 nan 0.000 1.337 61 S N 1.215 116.990 115.700 0.124 0.000 2.576 61 S HA 0.435 4.905 4.470 0.000 0.000 0.272 61 S C -0.322 174.127 174.600 -0.252 0.000 1.352 61 S CA -0.269 57.951 58.200 0.033 0.000 1.021 61 S CB 0.588 63.819 63.200 0.050 0.000 0.887 61 S HN 0.089 nan 8.310 nan 0.000 0.542 62 F N 1.129 120.837 119.950 -0.403 0.000 2.440 62 F HA 0.654 5.181 4.527 0.000 0.000 0.328 62 F C 0.037 175.367 175.800 -0.783 0.000 1.070 62 F CA -0.766 56.872 58.000 -0.603 0.000 1.011 62 F CB 1.227 39.779 39.000 -0.748 0.000 1.226 62 F HN 0.764 nan 8.300 nan 0.000 0.491 63 Y N 0.500 120.688 120.300 -0.186 0.000 2.571 63 Y HA 0.820 5.370 4.550 0.000 0.000 0.341 63 Y C -1.637 174.341 175.900 0.130 0.000 1.076 63 Y CA -1.976 56.076 58.100 -0.080 0.000 1.029 63 Y CB 1.374 39.743 38.460 -0.151 0.000 1.308 63 Y HN 0.672 nan 8.280 nan 0.000 0.461 64 I N 2.969 123.782 120.570 0.405 0.000 2.918 64 I HA 0.581 4.751 4.170 0.000 0.000 0.301 64 I C -2.262 174.076 176.117 0.369 0.000 1.312 64 I CA -1.299 60.212 61.300 0.352 0.000 1.007 64 I CB 2.363 40.527 38.000 0.273 0.000 1.281 64 I HN 0.807 nan 8.210 nan 0.000 0.440 65 L N 6.629 128.076 121.223 0.372 0.000 2.319 65 L HA 0.838 5.178 4.340 0.000 0.000 0.281 65 L C -0.801 176.236 176.870 0.279 0.000 1.005 65 L CA -0.132 54.939 54.840 0.384 0.000 0.828 65 L CB 1.203 43.493 42.059 0.385 0.000 1.227 65 L HN 0.620 nan 8.230 nan 0.000 0.415 66 A N 4.042 126.969 122.820 0.178 0.000 2.304 66 A HA 0.791 5.111 4.320 0.000 0.000 0.323 66 A C -1.090 176.512 177.584 0.029 0.000 1.195 66 A CA -0.298 51.758 52.037 0.032 0.000 0.826 66 A CB 0.285 19.268 19.000 -0.028 0.000 1.184 66 A HN 0.984 nan 8.150 nan 0.000 0.496 67 H N -1.066 117.971 119.070 -0.056 0.000 2.977 67 H HA 0.900 5.456 4.556 0.000 0.000 0.350 67 H C -0.503 174.772 175.328 -0.088 0.000 1.238 67 H CA -0.419 55.567 56.048 -0.103 0.000 1.124 67 H CB 1.798 31.508 29.762 -0.087 0.000 1.866 67 H HN 0.586 nan 8.280 nan 0.000 0.550 68 T N -0.534 113.999 114.554 -0.034 0.000 2.821 68 T HA 0.287 4.637 4.350 0.000 0.000 0.306 68 T C -1.413 173.316 174.700 0.048 0.000 1.313 68 T CA -0.896 61.179 62.100 -0.042 0.000 1.012 68 T CB 1.522 70.333 68.868 -0.095 0.000 1.298 68 T HN 0.746 nan 8.240 nan 0.000 0.502 69 E N 1.346 121.589 120.200 0.070 0.000 2.277 69 E HA 0.637 4.987 4.350 0.000 0.000 0.274 69 E C -0.946 175.766 176.600 0.187 0.000 1.022 69 E CA -0.564 55.902 56.400 0.110 0.000 0.853 69 E CB 1.162 30.899 29.700 0.062 0.000 1.086 69 E HN 0.481 nan 8.360 nan 0.000 0.397 70 F N -1.792 118.080 119.950 -0.130 0.000 2.746 70 F HA 0.342 4.870 4.527 0.000 0.000 0.311 70 F C -1.582 174.132 175.800 -0.144 0.000 1.135 70 F CA -0.913 56.994 58.000 -0.155 0.000 0.954 70 F CB 1.166 39.955 39.000 -0.352 0.000 1.276 70 F HN 0.134 nan 8.300 nan 0.000 0.440 71 T N 4.783 119.122 114.554 -0.359 0.000 2.977 71 T HA 0.420 4.770 4.350 0.000 0.000 0.346 71 T C -2.765 171.789 174.700 -0.243 0.000 1.140 71 T CA -1.128 60.720 62.100 -0.420 0.000 1.040 71 T CB 0.984 69.757 68.868 -0.158 0.000 1.046 71 T HN 0.522 nan 8.240 nan 0.000 0.494 72 P HA 0.139 nan 4.420 nan 0.000 0.267 72 P C 0.005 177.414 177.300 0.181 0.000 1.200 72 P CA 0.021 63.187 63.100 0.110 0.000 0.772 72 P CB 0.735 32.534 31.700 0.165 0.000 0.855 73 T N -2.096 112.639 114.554 0.303 0.000 2.773 73 T HA 0.273 4.624 4.350 0.000 0.000 0.278 73 T C 1.060 175.891 174.700 0.219 0.000 1.011 73 T CA -0.451 61.770 62.100 0.202 0.000 1.014 73 T CB 1.429 70.398 68.868 0.168 0.000 1.293 73 T HN 0.341 nan 8.240 nan 0.000 0.554 74 E N -0.015 120.273 120.200 0.147 0.000 2.152 74 E HA -0.039 4.312 4.350 0.000 0.000 0.192 74 E C 1.569 178.245 176.600 0.126 0.000 0.983 74 E CA 1.741 58.215 56.400 0.123 0.000 0.818 74 E CB -0.220 29.527 29.700 0.079 0.000 0.758 74 E HN 0.831 nan 8.360 nan 0.000 0.467 75 T N -2.240 112.389 114.554 0.125 0.000 3.040 75 T HA 0.183 4.533 4.350 0.000 0.000 0.266 75 T C 0.136 174.904 174.700 0.115 0.000 1.005 75 T CA -0.528 61.634 62.100 0.103 0.000 0.906 75 T CB 0.143 69.050 68.868 0.064 0.000 1.082 75 T HN -0.113 nan 8.240 nan 0.000 0.531 76 D N 2.985 123.483 120.400 0.162 0.000 2.414 76 D HA 0.291 4.931 4.640 0.000 0.000 0.242 76 D C -0.241 176.133 176.300 0.124 0.000 1.129 76 D CA 0.612 54.668 54.000 0.095 0.000 0.885 76 D CB 1.391 42.282 40.800 0.152 0.000 1.198 76 D HN 0.174 nan 8.370 nan 0.000 0.437 77 T N 2.356 116.868 114.554 -0.070 0.000 2.823 77 T HA 0.468 4.818 4.350 0.000 0.000 0.279 77 T C -0.609 173.984 174.700 -0.179 0.000 0.998 77 T CA -0.465 61.677 62.100 0.071 0.000 0.994 77 T CB 0.635 69.581 68.868 0.129 0.000 0.960 77 T HN 0.138 nan 8.240 nan 0.000 0.448 78 Y N 0.492 120.934 120.300 0.236 0.000 2.570 78 Y HA 0.779 5.329 4.550 0.000 0.000 0.345 78 Y C 0.161 176.061 175.900 0.000 0.000 1.014 78 Y CA -1.008 57.114 58.100 0.036 0.000 1.063 78 Y CB 2.070 40.422 38.460 -0.180 0.000 1.272 78 Y HN 0.895 nan 8.280 nan 0.000 0.477 79 A N 0.095 122.902 122.820 -0.021 0.000 2.586 79 A HA 0.670 4.991 4.320 0.000 0.000 0.290 79 A C -1.990 175.490 177.584 -0.174 0.000 1.086 79 A CA -0.746 51.151 52.037 -0.233 0.000 0.665 79 A CB 1.093 19.620 19.000 -0.787 0.000 1.279 79 A HN 0.837 nan 8.150 nan 0.000 0.423 80 c N 0.556 119.057 118.600 -0.164 0.000 2.408 80 c HA 0.851 5.421 4.570 0.000 0.000 0.321 80 c C -0.060 173.961 174.090 -0.116 0.000 1.245 80 c CA -0.425 55.835 56.329 -0.114 0.000 1.523 80 c CB 0.709 43.179 42.510 -0.066 0.000 2.178 80 c HN 0.893 nan 8.230 nan 0.000 0.488 81 R N 4.159 124.599 120.500 -0.101 0.000 2.445 81 R HA 0.819 5.159 4.340 0.000 0.000 0.308 81 R C -1.744 174.513 176.300 -0.072 0.000 0.961 81 R CA -0.349 55.701 56.100 -0.083 0.000 0.862 81 R CB 1.555 31.809 30.300 -0.077 0.000 1.144 81 R HN 0.635 nan 8.270 nan 0.000 0.447 82 V N 4.323 124.200 119.914 -0.061 0.000 2.638 82 V HA 0.376 4.496 4.120 0.000 0.000 0.306 82 V C -0.775 175.292 176.094 -0.045 0.000 1.052 82 V CA -0.848 61.407 62.300 -0.076 0.000 0.885 82 V CB 1.968 33.732 31.823 -0.097 0.000 0.999 82 V HN 0.693 nan 8.190 nan 0.000 0.424 83 K N 4.005 124.378 120.400 -0.044 0.000 2.358 83 K HA 0.551 4.871 4.320 0.000 0.000 0.260 83 K C -1.330 175.291 176.600 0.035 0.000 0.956 83 K CA -0.583 55.703 56.287 -0.002 0.000 0.834 83 K CB 1.020 33.517 32.500 -0.006 0.000 1.102 83 K HN 0.938 nan 8.250 nan 0.000 0.431 84 H N 3.674 122.711 119.070 -0.056 0.000 2.865 84 H HA 0.101 4.657 4.556 0.000 0.000 0.362 84 H C -0.121 175.214 175.328 0.012 0.000 1.114 84 H CA -0.405 55.617 56.048 -0.044 0.000 1.208 84 H CB 1.819 31.523 29.762 -0.098 0.000 1.727 84 H HN 0.815 nan 8.280 nan 0.000 0.534 85 D N 1.992 122.114 120.400 -0.463 0.000 2.276 85 D HA -0.220 4.420 4.640 0.000 0.000 0.200 85 D C 1.751 177.982 176.300 -0.116 0.000 1.004 85 D CA 1.994 55.824 54.000 -0.283 0.000 0.898 85 D CB 0.181 40.781 40.800 -0.335 0.000 0.906 85 D HN 0.573 nan 8.370 nan 0.000 0.457 86 S N -0.270 115.435 115.700 0.008 0.000 2.428 86 S HA -0.079 4.391 4.470 0.000 0.000 0.230 86 S C 1.124 175.805 174.600 0.135 0.000 1.014 86 S CA 0.298 58.615 58.200 0.194 0.000 0.957 86 S CB -0.030 63.429 63.200 0.431 0.000 0.784 86 S HN 0.138 nan 8.310 nan 0.000 0.499 87 M N 0.544 120.216 119.600 0.119 0.000 2.436 87 M HA 0.617 5.097 4.480 0.000 0.000 0.331 87 M C 1.210 177.537 176.300 0.045 0.000 1.135 87 M CA -0.263 55.085 55.300 0.079 0.000 0.987 87 M CB 1.862 34.510 32.600 0.080 0.000 1.687 87 M HN 0.116 nan 8.290 nan 0.000 0.445 88 A N 1.393 124.235 122.820 0.036 0.000 1.933 88 A HA -0.018 4.303 4.320 0.000 0.000 0.218 88 A C 0.737 178.333 177.584 0.019 0.000 1.175 88 A CA 1.467 53.518 52.037 0.023 0.000 0.628 88 A CB -0.007 19.006 19.000 0.022 0.000 0.814 88 A HN 0.793 nan 8.150 nan 0.000 0.444 89 E N -1.609 118.606 120.200 0.025 0.000 2.410 89 E HA 0.454 4.804 4.350 0.000 0.000 0.269 89 E C -2.965 173.649 176.600 0.023 0.000 0.937 89 E CA -2.351 54.061 56.400 0.021 0.000 0.793 89 E CB 0.502 30.215 29.700 0.022 0.000 1.314 89 E HN -0.082 nan 8.360 nan 0.000 0.447 90 P HA 0.143 nan 4.420 nan 0.000 0.276 90 P C -0.581 176.726 177.300 0.013 0.000 1.243 90 P CA -0.219 62.887 63.100 0.009 0.000 0.768 90 P CB 0.432 32.131 31.700 -0.001 0.000 0.856 91 K N 2.711 123.117 120.400 0.011 0.000 2.297 91 K HA 0.350 4.670 4.320 0.000 0.000 0.286 91 K C -0.608 175.991 176.600 -0.002 0.000 1.053 91 K CA 0.132 56.429 56.287 0.017 0.000 0.940 91 K CB -0.027 32.486 32.500 0.022 0.000 1.019 91 K HN 0.313 nan 8.250 nan 0.000 0.475 92 T N 3.312 117.872 114.554 0.010 0.000 2.797 92 T HA 0.501 4.851 4.350 0.000 0.000 0.279 92 T C -0.988 173.705 174.700 -0.013 0.000 0.991 92 T CA -0.752 61.321 62.100 -0.046 0.000 0.979 92 T CB 1.299 70.136 68.868 -0.051 0.000 0.943 92 T HN 0.254 nan 8.240 nan 0.000 0.444 93 V N 3.674 123.543 119.914 -0.076 0.000 2.483 93 V HA 0.396 4.516 4.120 0.000 0.000 0.297 93 V C -1.073 174.995 176.094 -0.044 0.000 1.027 93 V CA -1.042 61.276 62.300 0.030 0.000 0.855 93 V CB 1.020 32.883 31.823 0.068 0.000 0.995 93 V HN 0.824 nan 8.190 nan 0.000 0.424 94 Y N 2.174 122.538 120.300 0.106 0.000 2.301 94 Y HA 0.315 4.865 4.550 0.000 0.000 0.325 94 Y C 0.102 176.131 175.900 0.215 0.000 1.203 94 Y CA -0.032 58.155 58.100 0.146 0.000 1.255 94 Y CB 0.980 39.503 38.460 0.106 0.000 1.232 94 Y HN 0.755 nan 8.280 nan 0.000 0.501 95 W N 4.782 126.192 121.300 0.183 0.000 2.304 95 W HA 0.183 4.843 4.660 0.001 0.000 0.313 95 W C -0.805 175.813 176.519 0.165 0.000 1.323 95 W CA -0.697 56.730 57.345 0.136 0.000 1.223 95 W CB 0.429 29.944 29.460 0.091 0.000 1.237 95 W HN 0.366 nan 8.180 nan 0.000 0.535 96 D N 5.964 126.183 120.400 -0.303 0.000 2.453 96 D HA 0.121 4.761 4.640 0.000 0.000 0.238 96 D C 1.389 177.223 176.300 -0.776 0.000 1.088 96 D CA -0.461 53.280 54.000 -0.432 0.000 0.854 96 D CB 1.052 41.769 40.800 -0.139 0.000 1.076 96 D HN 0.687 nan 8.370 nan 0.000 0.533 97 R N 2.159 121.970 120.500 -1.149 0.000 2.241 97 R HA -0.061 4.279 4.340 0.000 0.000 0.224 97 R C -0.126 176.013 176.300 -0.268 0.000 1.101 97 R CA 0.996 56.591 56.100 -0.841 0.000 0.995 97 R CB 0.075 29.930 30.300 -0.742 0.000 0.870 97 R HN 0.124 nan 8.270 nan 0.000 0.463 98 D N 0.264 120.532 120.400 -0.220 0.000 2.370 98 D HA 0.204 4.845 4.640 0.000 0.000 0.230 98 D C 0.283 176.549 176.300 -0.056 0.000 1.143 98 D CA 0.453 54.396 54.000 -0.096 0.000 0.834 98 D CB 0.294 41.045 40.800 -0.081 0.000 0.944 98 D HN 0.321 nan 8.370 nan 0.000 0.504 99 M N 0.000 119.572 119.600 -0.046 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.305 55.300 0.008 0.000 0.988 99 M CB 0.000 32.602 32.600 0.004 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411