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 3gml_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP 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 0.000 176.201 176.117 0.140 0.000 1.063 1 I CA 0.000 61.334 61.300 0.056 0.000 1.566 1 I CB 0.000 38.015 38.000 0.025 0.000 1.214 2 Q N 5.309 125.215 119.800 0.176 0.000 2.373 2 Q HA 0.409 4.733 4.340 -0.026 0.000 0.255 2 Q C -1.035 175.105 176.000 0.233 0.000 0.980 2 Q CA -0.142 55.819 55.803 0.264 0.000 0.882 2 Q CB 0.854 29.722 28.738 0.216 0.000 1.249 2 Q HN 0.365 nan 8.270 nan 0.000 0.438 3 K N 1.392 121.973 120.400 0.302 0.000 2.378 3 K HA 0.356 4.660 4.320 -0.026 0.000 0.252 3 K C -0.941 175.768 176.600 0.182 0.000 0.931 3 K CA -0.597 55.815 56.287 0.208 0.000 0.794 3 K CB 1.934 34.548 32.500 0.190 0.000 1.181 3 K HN 0.453 nan 8.250 nan 0.000 0.425 4 T N 4.551 119.177 114.554 0.120 0.000 2.851 4 T HA 0.179 4.513 4.350 -0.026 0.000 0.298 4 T C -2.138 172.580 174.700 0.030 0.000 0.977 4 T CA -1.170 60.971 62.100 0.069 0.000 1.126 4 T CB 0.448 69.359 68.868 0.072 0.000 0.916 4 T HN 0.354 nan 8.240 nan 0.000 0.529 5 P HA 0.153 nan 4.420 nan 0.000 0.275 5 P C -0.785 176.526 177.300 0.019 0.000 1.228 5 P CA -0.531 62.566 63.100 -0.005 0.000 0.786 5 P CB 0.690 32.266 31.700 -0.206 0.000 0.927 6 Q N 1.891 121.722 119.800 0.051 0.000 2.274 6 Q HA 0.616 4.940 4.340 -0.026 0.000 0.260 6 Q C -1.354 174.663 176.000 0.027 0.000 0.974 6 Q CA -0.697 55.127 55.803 0.036 0.000 0.876 6 Q CB 0.930 29.690 28.738 0.036 0.000 1.297 6 Q HN 0.362 nan 8.270 nan 0.000 0.446 7 I N 3.097 123.694 120.570 0.044 0.000 2.478 7 I HA 0.305 4.460 4.170 -0.026 0.000 0.287 7 I C -0.923 175.265 176.117 0.118 0.000 1.042 7 I CA -0.577 60.761 61.300 0.062 0.000 1.067 7 I CB 2.154 40.176 38.000 0.036 0.000 1.233 7 I HN 0.643 nan 8.210 nan 0.000 0.431 8 Q N 4.995 124.912 119.800 0.195 0.000 2.353 8 Q HA 0.750 5.074 4.340 -0.026 0.000 0.268 8 Q C -1.358 174.865 176.000 0.372 0.000 1.045 8 Q CA -0.881 55.090 55.803 0.279 0.000 0.811 8 Q CB 3.593 32.508 28.738 0.294 0.000 1.305 8 Q HN 0.384 nan 8.270 nan 0.000 0.447 9 V N 2.983 123.117 119.914 0.366 0.000 2.588 9 V HA 0.647 4.751 4.120 -0.026 0.000 0.304 9 V C -1.309 175.046 176.094 0.435 0.000 1.042 9 V CA -0.805 61.653 62.300 0.264 0.000 0.877 9 V CB 0.900 32.837 31.823 0.189 0.000 0.996 9 V HN 0.760 nan 8.190 nan 0.000 0.425 10 Y N 1.053 121.390 120.300 0.062 0.000 2.641 10 Y HA 0.776 5.310 4.550 -0.027 0.000 0.333 10 Y C -0.479 175.390 175.900 -0.051 0.000 1.174 10 Y CA -1.246 56.920 58.100 0.109 0.000 1.057 10 Y CB 0.949 39.462 38.460 0.088 0.000 1.322 10 Y HN 0.387 nan 8.280 nan 0.000 0.457 11 S N 1.207 117.003 115.700 0.161 0.000 2.617 11 S HA 0.390 4.844 4.470 -0.026 0.000 0.283 11 S C 0.807 175.434 174.600 0.045 0.000 1.189 11 S CA -0.848 57.369 58.200 0.029 0.000 1.036 11 S CB 1.762 65.115 63.200 0.256 0.000 1.014 11 S HN 0.794 nan 8.310 nan 0.000 0.522 12 R N 0.969 121.427 120.500 -0.070 0.000 2.093 12 R HA 0.053 4.378 4.340 -0.026 0.000 0.224 12 R C 0.212 176.314 176.300 -0.330 0.000 1.101 12 R CA 1.579 57.541 56.100 -0.230 0.000 0.979 12 R CB -0.168 29.904 30.300 -0.380 0.000 0.877 12 R HN 0.719 nan 8.270 nan 0.000 0.441 13 H N -1.004 118.114 119.070 0.079 0.000 2.797 13 H HA 0.399 4.939 4.556 -0.026 0.000 0.362 13 H C -2.341 173.044 175.328 0.096 0.000 1.183 13 H CA -2.742 53.346 56.048 0.066 0.000 1.197 13 H CB 1.147 30.929 29.762 0.034 0.000 1.835 13 H HN -0.082 nan 8.280 nan 0.000 0.567 14 P HA 0.028 nan 4.420 nan 0.000 0.264 14 P C -2.450 174.953 177.300 0.172 0.000 1.193 14 P CA -0.917 62.283 63.100 0.167 0.000 0.763 14 P CB -0.335 31.434 31.700 0.115 0.000 0.810 15 P HA 0.167 nan 4.420 nan 0.000 0.276 15 P C -0.445 176.937 177.300 0.136 0.000 1.264 15 P CA 0.349 63.588 63.100 0.232 0.000 0.769 15 P CB 0.562 32.574 31.700 0.520 0.000 0.840 16 E N 3.381 123.612 120.200 0.052 0.000 2.199 16 E HA 0.210 4.545 4.350 -0.026 0.000 0.265 16 E C -0.391 176.211 176.600 0.003 0.000 0.882 16 E CA -0.849 55.570 56.400 0.031 0.000 0.759 16 E CB 0.892 30.597 29.700 0.010 0.000 1.148 16 E HN 0.287 nan 8.360 nan 0.000 0.412 17 N N 1.921 120.637 118.700 0.026 0.000 2.454 17 N HA 0.058 4.783 4.740 -0.026 0.000 0.254 17 N C 0.882 176.385 175.510 -0.012 0.000 1.228 17 N CA 1.486 54.548 53.050 0.020 0.000 0.900 17 N CB 1.117 39.628 38.487 0.041 0.000 1.089 17 N HN 0.898 nan 8.380 nan 0.000 0.449 18 G N 0.901 109.684 108.800 -0.028 0.000 2.212 18 G HA2 -0.320 3.624 3.960 -0.026 0.000 0.266 18 G HA3 -0.320 3.624 3.960 -0.026 0.000 0.266 18 G C 0.264 175.126 174.900 -0.063 0.000 0.978 18 G CA 0.634 45.713 45.100 -0.035 0.000 0.632 18 G HN 0.634 nan 8.290 nan 0.000 0.537 19 K N 1.421 121.766 120.400 -0.092 0.000 2.240 19 K HA 0.537 4.841 4.320 -0.026 0.000 0.271 19 K C -2.460 174.045 176.600 -0.158 0.000 1.018 19 K CA -2.263 53.963 56.287 -0.102 0.000 0.874 19 K CB 1.430 33.881 32.500 -0.081 0.000 1.098 19 K HN -0.021 nan 8.250 nan 0.000 0.458 20 P HA 0.032 nan 4.420 nan 0.000 0.266 20 P C -0.944 176.280 177.300 -0.128 0.000 1.195 20 P CA 0.007 63.027 63.100 -0.134 0.000 0.768 20 P CB 0.599 32.255 31.700 -0.073 0.000 0.838 21 N N 1.801 120.429 118.700 -0.120 0.000 3.344 21 N HA 0.496 5.221 4.740 -0.026 0.000 0.296 21 N C -1.729 173.925 175.510 0.239 0.000 1.571 21 N CA -0.524 52.555 53.050 0.048 0.000 0.844 21 N CB 1.107 39.511 38.487 -0.137 0.000 1.718 21 N HN 0.105 nan 8.380 nan 0.000 0.589 22 I N 1.529 122.288 120.570 0.315 0.000 2.499 22 I HA 0.368 4.522 4.170 -0.026 0.000 0.288 22 I C -0.980 175.085 176.117 -0.086 0.000 1.048 22 I CA -0.793 60.595 61.300 0.146 0.000 1.062 22 I CB 2.267 40.296 38.000 0.050 0.000 1.238 22 I HN 0.318 nan 8.210 nan 0.000 0.426 23 L N 7.196 128.125 121.223 -0.489 0.000 2.307 23 L HA 0.549 4.873 4.340 -0.026 0.000 0.284 23 L C -0.666 175.863 176.870 -0.568 0.000 1.023 23 L CA -0.071 54.203 54.840 -0.944 0.000 0.810 23 L CB 1.013 42.026 42.059 -1.743 0.000 1.231 23 L HN 0.474 nan 8.230 nan 0.000 0.423 24 N N 3.141 121.456 118.700 -0.643 0.000 2.405 24 N HA 0.411 5.136 4.740 -0.026 0.000 0.299 24 N C -1.342 173.858 175.510 -0.517 0.000 1.075 24 N CA -0.333 52.357 53.050 -0.599 0.000 0.884 24 N CB 1.909 39.755 38.487 -1.069 0.000 1.194 24 N HN 0.613 nan 8.380 nan 0.000 0.491 25 c N 3.462 121.925 118.600 -0.227 0.000 2.344 25 c HA 0.428 4.982 4.570 -0.026 0.000 0.326 25 c C -1.043 173.132 174.090 0.142 0.000 1.201 25 c CA -0.765 55.536 56.329 -0.046 0.000 1.410 25 c CB -1.313 41.163 42.510 -0.056 0.000 2.070 25 c HN 0.663 nan 8.230 nan 0.000 0.445 26 Y N 5.608 125.982 120.300 0.124 0.000 2.335 26 Y HA 0.676 5.211 4.550 -0.025 0.000 0.339 26 Y C -0.578 175.431 175.900 0.182 0.000 0.987 26 Y CA -0.529 57.690 58.100 0.198 0.000 1.140 26 Y CB 1.283 39.942 38.460 0.331 0.000 1.173 26 Y HN 0.535 nan 8.280 nan 0.000 0.486 27 V N 6.615 126.505 119.914 -0.039 0.000 2.448 27 V HA 0.615 4.719 4.120 -0.026 0.000 0.295 27 V C -0.226 175.900 176.094 0.054 0.000 1.025 27 V CA -0.337 61.956 62.300 -0.012 0.000 0.859 27 V CB 1.567 33.391 31.823 0.002 0.000 0.988 27 V HN 0.916 nan 8.190 nan 0.000 0.431 28 T N 0.916 115.509 114.554 0.065 0.000 2.838 28 T HA 0.560 4.894 4.350 -0.026 0.000 0.292 28 T C -0.317 174.495 174.700 0.187 0.000 1.113 28 T CA -0.583 61.549 62.100 0.054 0.000 1.008 28 T CB 1.979 70.717 68.868 -0.216 0.000 1.259 28 T HN 0.379 nan 8.240 nan 0.000 0.520 29 Q N -0.741 119.093 119.800 0.058 0.000 2.489 29 Q HA -0.135 4.189 4.340 -0.026 0.000 0.259 29 Q C -0.517 175.552 176.000 0.116 0.000 0.934 29 Q CA 0.869 56.707 55.803 0.059 0.000 1.131 29 Q CB -2.462 26.313 28.738 0.062 0.000 1.472 29 Q HN 0.815 nan 8.270 nan 0.000 0.560 30 F N -1.152 118.846 119.950 0.081 0.000 2.470 30 F HA 0.820 5.326 4.527 -0.035 0.000 0.329 30 F C 0.038 176.012 175.800 0.289 0.000 1.072 30 F CA -1.310 56.698 58.000 0.012 0.000 0.989 30 F CB 1.363 40.164 39.000 -0.330 0.000 1.193 30 F HN 0.059 nan 8.300 nan 0.000 0.481 31 H N 1.289 120.582 119.070 0.372 0.000 3.086 31 H HA 0.444 4.988 4.556 -0.020 0.000 0.353 31 H C -3.167 172.445 175.328 0.474 0.000 1.134 31 H CA -1.744 54.565 56.048 0.435 0.000 1.248 31 H CB 2.825 32.767 29.762 0.300 0.000 1.878 31 H HN 0.526 nan 8.280 nan 0.000 0.527 32 P HA 0.148 nan 4.420 nan 0.000 0.275 32 P C -2.313 174.933 177.300 -0.091 0.000 1.266 32 P CA -1.409 61.401 63.100 -0.485 0.000 0.793 32 P CB 0.977 32.452 31.700 -0.375 0.000 1.074 33 P HA -0.094 nan 4.420 nan 0.000 0.229 33 P C 0.727 178.016 177.300 -0.018 0.000 1.160 33 P CA 1.076 63.846 63.100 -0.549 0.000 0.777 33 P CB -0.312 30.604 31.700 -1.307 0.000 0.814 34 H N 0.886 119.888 119.070 -0.113 0.000 2.929 34 H HA 0.292 4.838 4.556 -0.016 0.000 0.317 34 H C -0.458 174.851 175.328 -0.031 0.000 1.031 34 H CA 0.390 56.389 56.048 -0.081 0.000 1.466 34 H CB 0.110 29.798 29.762 -0.123 0.000 1.482 34 H HN 0.034 nan 8.280 nan 0.000 0.561 35 I N 4.149 124.360 120.570 -0.598 0.000 3.004 35 I HA 0.204 4.358 4.170 -0.026 0.000 0.305 35 I C -1.367 174.484 176.117 -0.443 0.000 1.312 35 I CA -0.647 60.396 61.300 -0.428 0.000 0.992 35 I CB 2.474 40.200 38.000 -0.456 0.000 1.282 35 I HN 0.621 nan 8.210 nan 0.000 0.449 36 E N 6.411 126.432 120.200 -0.298 0.000 2.187 36 E HA 0.610 4.944 4.350 -0.026 0.000 0.268 36 E C -1.378 175.124 176.600 -0.163 0.000 0.896 36 E CA -0.625 55.651 56.400 -0.206 0.000 0.766 36 E CB 2.811 32.424 29.700 -0.144 0.000 1.142 36 E HN 0.362 nan 8.360 nan 0.000 0.408 37 I N 2.279 122.770 120.570 -0.132 0.000 2.533 37 I HA 0.249 4.403 4.170 -0.026 0.000 0.290 37 I C -0.522 175.543 176.117 -0.086 0.000 1.056 37 I CA -0.574 60.659 61.300 -0.111 0.000 1.057 37 I CB 1.977 39.914 38.000 -0.105 0.000 1.240 37 I HN 0.340 nan 8.210 nan 0.000 0.423 38 Q N 5.718 125.470 119.800 -0.080 0.000 2.394 38 Q HA 0.673 4.998 4.340 -0.026 0.000 0.273 38 Q C -1.241 174.712 176.000 -0.079 0.000 1.089 38 Q CA -0.863 54.897 55.803 -0.071 0.000 0.812 38 Q CB 3.440 32.141 28.738 -0.061 0.000 1.353 38 Q HN 0.528 nan 8.270 nan 0.000 0.438 39 M N 2.501 122.056 119.600 -0.075 0.000 2.436 39 M HA 0.530 4.995 4.480 -0.026 0.000 0.331 39 M C -1.110 175.158 176.300 -0.054 0.000 1.135 39 M CA -0.570 54.683 55.300 -0.079 0.000 0.987 39 M CB 1.378 33.922 32.600 -0.093 0.000 1.687 39 M HN 0.329 nan 8.290 nan 0.000 0.445 40 L N 2.305 123.494 121.223 -0.057 0.000 2.362 40 L HA 0.608 4.932 4.340 -0.026 0.000 0.271 40 L C -0.543 176.306 176.870 -0.035 0.000 1.002 40 L CA -0.806 54.000 54.840 -0.056 0.000 0.818 40 L CB 2.140 44.134 42.059 -0.109 0.000 1.298 40 L HN 0.634 nan 8.230 nan 0.000 0.420 41 K N 3.199 123.564 120.400 -0.059 0.000 2.358 41 K HA 0.297 4.601 4.320 -0.026 0.000 0.260 41 K C -0.315 176.194 176.600 -0.151 0.000 0.956 41 K CA -0.484 55.679 56.287 -0.207 0.000 0.834 41 K CB 0.792 33.232 32.500 -0.100 0.000 1.102 41 K HN 0.632 nan 8.250 nan 0.000 0.431 42 N N 3.225 121.824 118.700 -0.169 0.000 2.710 42 N HA -0.228 4.497 4.740 -0.026 0.000 0.249 42 N C 0.536 176.051 175.510 0.008 0.000 1.059 42 N CA 1.531 54.552 53.050 -0.048 0.000 0.720 42 N CB -1.272 37.183 38.487 -0.054 0.000 0.983 42 N HN 1.114 nan 8.380 nan 0.000 0.544 43 G N -1.646 107.172 108.800 0.029 0.000 2.179 43 G HA2 -0.363 3.581 3.960 -0.026 0.000 0.260 43 G HA3 -0.363 3.581 3.960 -0.026 0.000 0.260 43 G C 0.040 174.945 174.900 0.008 0.000 0.977 43 G CA 0.956 46.084 45.100 0.046 0.000 0.641 43 G HN 0.535 nan 8.290 nan 0.000 0.533 44 K N 0.432 120.827 120.400 -0.010 0.000 2.164 44 K HA 0.511 4.815 4.320 -0.026 0.000 0.258 44 K C 0.343 176.933 176.600 -0.018 0.000 0.951 44 K CA -0.799 55.482 56.287 -0.011 0.000 0.844 44 K CB 1.652 34.147 32.500 -0.008 0.000 1.099 44 K HN 0.160 nan 8.250 nan 0.000 0.435 45 K N 3.549 123.939 120.400 -0.017 0.000 2.447 45 K HA 0.052 4.356 4.320 -0.026 0.000 0.281 45 K C -0.580 176.011 176.600 -0.014 0.000 1.031 45 K CA 0.016 56.290 56.287 -0.022 0.000 1.019 45 K CB 0.264 32.751 32.500 -0.022 0.000 0.918 45 K HN 0.507 nan 8.250 nan 0.000 0.476 46 I N 8.489 129.050 120.570 -0.014 0.000 2.371 46 I HA 0.082 4.237 4.170 -0.026 0.000 0.290 46 I C -1.005 175.101 176.117 -0.019 0.000 1.028 46 I CA -1.957 59.341 61.300 -0.004 0.000 1.345 46 I CB 1.436 39.441 38.000 0.009 0.000 1.407 46 I HN 0.697 nan 8.210 nan 0.000 0.501 47 P HA -0.155 nan 4.420 nan 0.000 0.214 47 P C 0.745 178.026 177.300 -0.032 0.000 1.162 47 P CA 1.398 64.487 63.100 -0.019 0.000 0.879 47 P CB 0.202 31.895 31.700 -0.011 0.000 0.786 48 K N -0.048 120.330 120.400 -0.036 0.000 2.596 48 K HA 0.201 4.505 4.320 -0.026 0.000 0.211 48 K C -0.106 176.438 176.600 -0.093 0.000 1.046 48 K CA -0.342 55.913 56.287 -0.053 0.000 1.202 48 K CB -0.069 32.407 32.500 -0.040 0.000 0.925 48 K HN -0.051 nan 8.250 nan 0.000 0.486 49 V N 2.343 122.195 119.914 -0.103 0.000 2.673 49 V HA -0.056 4.048 4.120 -0.026 0.000 0.303 49 V C 0.663 176.644 176.094 -0.188 0.000 1.046 49 V CA 0.347 62.551 62.300 -0.160 0.000 1.126 49 V CB 0.542 32.290 31.823 -0.125 0.000 0.934 49 V HN 0.244 nan 8.190 nan 0.000 0.487 50 E N 4.642 124.643 120.200 -0.332 0.000 2.204 50 E HA 0.545 4.879 4.350 -0.026 0.000 0.276 50 E C -0.627 175.872 176.600 -0.168 0.000 0.974 50 E CA -0.517 55.721 56.400 -0.270 0.000 0.815 50 E CB 1.881 31.347 29.700 -0.389 0.000 1.119 50 E HN 0.495 nan 8.360 nan 0.000 0.393 51 M N 0.941 120.523 119.600 -0.030 0.000 2.535 51 M HA 0.272 4.736 4.480 -0.026 0.000 0.314 51 M C 0.382 176.740 176.300 0.096 0.000 1.153 51 M CA -0.885 54.442 55.300 0.044 0.000 0.924 51 M CB 1.749 34.365 32.600 0.026 0.000 1.710 51 M HN 0.432 nan 8.290 nan 0.000 0.451 52 S N 0.355 116.138 115.700 0.137 0.000 2.624 52 S HA 0.308 4.762 4.470 -0.026 0.000 0.263 52 S C -0.292 174.372 174.600 0.106 0.000 1.287 52 S CA -0.693 57.586 58.200 0.133 0.000 0.990 52 S CB 0.665 63.971 63.200 0.176 0.000 0.950 52 S HN 0.590 nan 8.310 nan 0.000 0.561 53 D N 0.909 121.360 120.400 0.086 0.000 2.382 53 D HA 0.134 4.759 4.640 -0.026 0.000 0.245 53 D C 0.180 176.520 176.300 0.066 0.000 1.120 53 D CA 0.106 54.145 54.000 0.065 0.000 0.890 53 D CB 0.469 41.295 40.800 0.044 0.000 1.201 53 D HN 0.586 nan 8.370 nan 0.000 0.433 54 M N 1.397 121.040 119.600 0.072 0.000 2.252 54 M HA 0.056 4.521 4.480 -0.026 0.000 0.333 54 M C 0.291 176.581 176.300 -0.017 0.000 1.111 54 M CA 0.827 56.170 55.300 0.072 0.000 1.140 54 M CB 0.530 33.213 32.600 0.139 0.000 1.538 54 M HN 0.311 nan 8.290 nan 0.000 0.448 55 S N 2.661 118.222 115.700 -0.231 0.000 2.776 55 S HA 0.867 5.322 4.470 -0.026 0.000 0.292 55 S C -1.650 172.597 174.600 -0.588 0.000 1.187 55 S CA -0.806 57.127 58.200 -0.445 0.000 0.834 55 S CB 1.250 64.069 63.200 -0.635 0.000 1.199 55 S HN 0.612 nan 8.310 nan 0.000 0.514 56 F N -0.404 119.201 119.950 -0.576 0.000 2.626 56 F HA 0.869 5.382 4.527 -0.025 0.000 0.311 56 F C -0.340 175.365 175.800 -0.158 0.000 1.088 56 F CA -0.817 56.891 58.000 -0.488 0.000 0.949 56 F CB 1.001 39.581 39.000 -0.700 0.000 1.322 56 F HN 0.389 nan 8.300 nan 0.000 0.461 57 S N 0.825 116.660 115.700 0.226 0.000 2.713 57 S HA 0.293 4.748 4.470 -0.026 0.000 0.277 57 S C 1.033 175.600 174.600 -0.055 0.000 1.168 57 S CA -0.797 57.485 58.200 0.136 0.000 0.994 57 S CB 1.476 64.740 63.200 0.107 0.000 1.054 57 S HN 0.825 nan 8.310 nan 0.000 0.555 58 K N 0.928 121.243 120.400 -0.141 0.000 2.113 58 K HA -0.203 4.102 4.320 -0.026 0.000 0.208 58 K C 0.899 177.263 176.600 -0.393 0.000 1.047 58 K CA 1.933 58.048 56.287 -0.286 0.000 0.928 58 K CB -0.290 32.105 32.500 -0.174 0.000 0.716 58 K HN 0.681 nan 8.250 nan 0.000 0.446 59 D N -1.994 118.289 120.400 -0.195 0.000 2.324 59 D HA -0.126 4.498 4.640 -0.026 0.000 0.235 59 D C -0.171 176.148 176.300 0.032 0.000 1.095 59 D CA 0.154 54.105 54.000 -0.081 0.000 0.871 59 D CB -0.505 40.300 40.800 0.008 0.000 0.906 59 D HN 0.470 nan 8.370 nan 0.000 0.522 60 W N -0.100 121.153 121.300 -0.079 0.000 1.628 60 W HA -0.291 4.354 4.660 -0.025 0.000 0.245 60 W C 0.488 176.727 176.519 -0.467 0.000 0.995 60 W CA 0.593 57.745 57.345 -0.321 0.000 0.424 60 W CB -2.421 26.821 29.460 -0.364 0.000 2.004 60 W HN 0.209 nan 8.180 nan 0.000 1.271 61 S N 0.392 116.034 115.700 -0.097 0.000 2.617 61 S HA 0.674 5.128 4.470 -0.026 0.000 0.269 61 S C -0.255 174.167 174.600 -0.298 0.000 1.292 61 S CA -0.673 57.434 58.200 -0.154 0.000 1.010 61 S CB 1.101 64.286 63.200 -0.025 0.000 0.944 61 S HN 0.057 nan 8.310 nan 0.000 0.536 62 F N 1.306 121.048 119.950 -0.347 0.000 2.378 62 F HA 0.608 5.123 4.527 -0.019 0.000 0.325 62 F C 0.145 175.580 175.800 -0.608 0.000 1.097 62 F CA -0.456 57.213 58.000 -0.552 0.000 1.079 62 F CB 1.079 39.499 39.000 -0.967 0.000 1.240 62 F HN 0.779 nan 8.300 nan 0.000 0.519 63 Y N 0.513 120.754 120.300 -0.098 0.000 2.625 63 Y HA 0.828 5.366 4.550 -0.020 0.000 0.338 63 Y C -1.655 174.389 175.900 0.241 0.000 1.123 63 Y CA -2.003 56.124 58.100 0.045 0.000 1.046 63 Y CB 1.439 39.877 38.460 -0.036 0.000 1.299 63 Y HN 0.615 nan 8.280 nan 0.000 0.464 64 I N 2.066 122.942 120.570 0.510 0.000 2.842 64 I HA 0.519 4.673 4.170 -0.026 0.000 0.297 64 I C -2.329 174.042 176.117 0.424 0.000 1.380 64 I CA -1.060 60.489 61.300 0.414 0.000 1.018 64 I CB 2.213 40.398 38.000 0.307 0.000 1.311 64 I HN 0.824 nan 8.210 nan 0.000 0.439 65 L N 6.885 128.342 121.223 0.391 0.000 2.313 65 L HA 0.908 5.232 4.340 -0.026 0.000 0.283 65 L C -0.678 176.319 176.870 0.211 0.000 1.013 65 L CA -0.006 55.043 54.840 0.350 0.000 0.816 65 L CB 1.379 43.617 42.059 0.300 0.000 1.236 65 L HN 0.653 nan 8.230 nan 0.000 0.419 66 A N 4.453 127.356 122.820 0.138 0.000 2.340 66 A HA 0.855 5.159 4.320 -0.026 0.000 0.331 66 A C -1.143 176.469 177.584 0.047 0.000 1.140 66 A CA -0.378 51.691 52.037 0.053 0.000 0.801 66 A CB 0.714 19.705 19.000 -0.015 0.000 1.234 66 A HN 0.954 nan 8.150 nan 0.000 0.469 67 H N -0.637 118.374 119.070 -0.097 0.000 3.046 67 H HA 0.788 5.328 4.556 -0.027 0.000 0.361 67 H C -1.777 173.474 175.328 -0.129 0.000 1.235 67 H CA -0.211 55.743 56.048 -0.156 0.000 1.146 67 H CB 1.451 31.122 29.762 -0.151 0.000 1.859 67 H HN 0.683 nan 8.280 nan 0.000 0.548 68 T N 0.774 115.237 114.554 -0.150 0.000 2.923 68 T HA 0.244 4.579 4.350 -0.026 0.000 0.311 68 T C -1.066 173.611 174.700 -0.039 0.000 1.183 68 T CA -0.666 61.347 62.100 -0.145 0.000 1.020 68 T CB 1.643 70.426 68.868 -0.142 0.000 1.165 68 T HN 0.671 nan 8.240 nan 0.000 0.482 69 E N 2.243 122.455 120.200 0.020 0.000 2.392 69 E HA 0.463 4.797 4.350 -0.026 0.000 0.264 69 E C -0.665 176.018 176.600 0.138 0.000 1.024 69 E CA -0.049 56.402 56.400 0.086 0.000 0.903 69 E CB 0.458 30.193 29.700 0.058 0.000 0.963 69 E HN 0.451 nan 8.360 nan 0.000 0.432 70 F N -1.460 118.389 119.950 -0.168 0.000 2.693 70 F HA 0.457 4.969 4.527 -0.025 0.000 0.309 70 F C -1.338 174.349 175.800 -0.189 0.000 1.129 70 F CA -1.179 56.677 58.000 -0.240 0.000 0.948 70 F CB 1.278 39.914 39.000 -0.607 0.000 1.315 70 F HN 0.093 nan 8.300 nan 0.000 0.447 71 T N 4.229 118.563 114.554 -0.367 0.000 2.864 71 T HA 0.478 4.813 4.350 -0.026 0.000 0.310 71 T C -2.895 171.580 174.700 -0.374 0.000 1.040 71 T CA -1.169 60.674 62.100 -0.428 0.000 0.977 71 T CB 1.299 70.080 68.868 -0.145 0.000 0.976 71 T HN 0.409 nan 8.240 nan 0.000 0.459 72 P HA 0.357 nan 4.420 nan 0.000 0.271 72 P C -0.140 177.203 177.300 0.072 0.000 1.218 72 P CA -0.103 62.928 63.100 -0.114 0.000 0.780 72 P CB 0.759 32.444 31.700 -0.026 0.000 0.901 73 T N -2.137 112.549 114.554 0.219 0.000 2.762 73 T HA 0.303 4.638 4.350 -0.026 0.000 0.301 73 T C 0.025 174.832 174.700 0.179 0.000 1.299 73 T CA -0.663 61.527 62.100 0.149 0.000 1.005 73 T CB 1.230 70.164 68.868 0.109 0.000 1.377 73 T HN 0.157 nan 8.240 nan 0.000 0.504 74 E N 0.981 121.251 120.200 0.116 0.000 2.394 74 E HA 0.185 4.520 4.350 -0.026 0.000 0.191 74 E C 0.959 177.608 176.600 0.081 0.000 1.044 74 E CA 0.273 56.733 56.400 0.100 0.000 0.939 74 E CB 0.214 29.953 29.700 0.066 0.000 1.089 74 E HN 0.836 nan 8.360 nan 0.000 0.456 75 T N -3.159 111.448 114.554 0.088 0.000 3.091 75 T HA 0.211 4.546 4.350 -0.026 0.000 0.277 75 T C 0.176 174.913 174.700 0.061 0.000 0.996 75 T CA -0.504 61.634 62.100 0.062 0.000 0.897 75 T CB 0.688 69.583 68.868 0.044 0.000 1.109 75 T HN -0.202 nan 8.240 nan 0.000 0.534 76 D N 2.562 123.023 120.400 0.103 0.000 2.619 76 D HA 0.445 5.069 4.640 -0.026 0.000 0.241 76 D C -0.249 176.076 176.300 0.043 0.000 1.087 76 D CA -0.186 53.827 54.000 0.022 0.000 0.851 76 D CB 2.428 43.237 40.800 0.016 0.000 1.474 76 D HN 0.383 nan 8.370 nan 0.000 0.478 77 T N -1.209 113.299 114.554 -0.076 0.000 2.945 77 T HA 0.693 5.027 4.350 -0.026 0.000 0.286 77 T C -0.730 173.821 174.700 -0.249 0.000 1.025 77 T CA -0.511 61.638 62.100 0.081 0.000 1.039 77 T CB 1.140 70.144 68.868 0.228 0.000 1.068 77 T HN 0.267 nan 8.240 nan 0.000 0.497 78 Y N -0.433 120.093 120.300 0.378 0.000 2.492 78 Y HA 0.702 5.235 4.550 -0.027 0.000 0.346 78 Y C 0.148 176.063 175.900 0.024 0.000 0.997 78 Y CA -0.894 57.298 58.100 0.153 0.000 1.025 78 Y CB 2.465 40.957 38.460 0.053 0.000 1.263 78 Y HN 1.213 nan 8.280 nan 0.000 0.454 79 A N 0.764 123.544 122.820 -0.067 0.000 2.602 79 A HA 0.756 5.060 4.320 -0.026 0.000 0.290 79 A C -1.901 175.568 177.584 -0.192 0.000 1.114 79 A CA -0.749 51.096 52.037 -0.319 0.000 0.683 79 A CB 1.382 19.755 19.000 -1.045 0.000 1.281 79 A HN 0.818 nan 8.150 nan 0.000 0.416 80 c N 0.556 119.049 118.600 -0.178 0.000 2.396 80 c HA 0.844 5.398 4.570 -0.026 0.000 0.321 80 c C -0.177 173.846 174.090 -0.112 0.000 1.233 80 c CA -0.402 55.857 56.329 -0.117 0.000 1.440 80 c CB 0.328 42.796 42.510 -0.070 0.000 2.110 80 c HN 0.927 nan 8.230 nan 0.000 0.473 81 R N 4.331 124.771 120.500 -0.101 0.000 2.599 81 R HA 0.863 5.187 4.340 -0.026 0.000 0.295 81 R C -1.769 174.485 176.300 -0.076 0.000 0.963 81 R CA -0.379 55.673 56.100 -0.080 0.000 0.883 81 R CB 1.704 31.960 30.300 -0.073 0.000 1.171 81 R HN 0.602 nan 8.270 nan 0.000 0.450 82 V N 4.278 124.150 119.914 -0.070 0.000 2.638 82 V HA 0.406 4.511 4.120 -0.026 0.000 0.306 82 V C -0.797 175.258 176.094 -0.066 0.000 1.052 82 V CA -0.908 61.336 62.300 -0.093 0.000 0.885 82 V CB 2.098 33.850 31.823 -0.118 0.000 0.999 82 V HN 0.742 nan 8.190 nan 0.000 0.424 83 K N 4.196 124.552 120.400 -0.073 0.000 2.244 83 K HA 0.619 4.924 4.320 -0.026 0.000 0.260 83 K C -1.001 175.588 176.600 -0.018 0.000 0.951 83 K CA -0.706 55.558 56.287 -0.038 0.000 0.826 83 K CB 1.780 34.254 32.500 -0.043 0.000 1.108 83 K HN 0.792 nan 8.250 nan 0.000 0.433 84 H N 0.498 119.513 119.070 -0.092 0.000 3.046 84 H HA 0.221 4.762 4.556 -0.025 0.000 0.361 84 H C -0.165 175.152 175.328 -0.018 0.000 1.235 84 H CA -0.194 55.802 56.048 -0.087 0.000 1.146 84 H CB 2.270 31.956 29.762 -0.126 0.000 1.859 84 H HN 0.653 nan 8.280 nan 0.000 0.548 85 A N 2.245 124.739 122.820 -0.544 0.000 2.070 85 A HA -0.146 4.158 4.320 -0.026 0.000 0.220 85 A C 2.082 179.627 177.584 -0.064 0.000 1.159 85 A CA 1.713 53.606 52.037 -0.240 0.000 0.656 85 A CB -0.606 18.244 19.000 -0.251 0.000 0.800 85 A HN 0.670 nan 8.150 nan 0.000 0.453 86 S N -1.250 114.510 115.700 0.099 0.000 2.507 86 S HA 0.154 4.608 4.470 -0.026 0.000 0.235 86 S C 0.658 175.344 174.600 0.143 0.000 0.988 86 S CA 0.450 58.784 58.200 0.222 0.000 0.944 86 S CB -0.374 63.065 63.200 0.398 0.000 0.762 86 S HN 0.476 nan 8.310 nan 0.000 0.526 87 M N 0.154 119.822 119.600 0.114 0.000 2.464 87 M HA 0.595 5.060 4.480 -0.026 0.000 0.308 87 M C 0.811 177.137 176.300 0.043 0.000 1.127 87 M CA -0.369 54.976 55.300 0.074 0.000 0.913 87 M CB 2.170 34.815 32.600 0.074 0.000 1.689 87 M HN 0.082 nan 8.290 nan 0.000 0.445 88 A N 1.251 124.091 122.820 0.034 0.000 2.016 88 A HA 0.083 4.387 4.320 -0.026 0.000 0.217 88 A C 0.509 178.104 177.584 0.018 0.000 1.162 88 A CA 1.100 53.151 52.037 0.022 0.000 0.662 88 A CB 0.128 19.140 19.000 0.020 0.000 0.812 88 A HN 0.759 nan 8.150 nan 0.000 0.450 89 E N -0.514 119.699 120.200 0.021 0.000 2.336 89 E HA 0.454 4.789 4.350 -0.026 0.000 0.267 89 E C -2.958 173.653 176.600 0.018 0.000 0.906 89 E CA -2.421 53.989 56.400 0.018 0.000 0.781 89 E CB 0.529 30.241 29.700 0.020 0.000 1.261 89 E HN -0.028 nan 8.360 nan 0.000 0.436 90 P HA 0.072 nan 4.420 nan 0.000 0.269 90 P C -0.515 176.792 177.300 0.012 0.000 1.209 90 P CA 0.052 63.155 63.100 0.005 0.000 0.776 90 P CB 0.616 32.314 31.700 -0.003 0.000 0.876 91 K N 1.657 122.059 120.400 0.005 0.000 2.206 91 K HA 0.458 4.762 4.320 -0.026 0.000 0.264 91 K C -1.017 175.586 176.600 0.005 0.000 0.967 91 K CA -0.342 55.954 56.287 0.015 0.000 0.844 91 K CB 0.793 33.301 32.500 0.013 0.000 1.099 91 K HN 0.347 nan 8.250 nan 0.000 0.441 92 T N 2.638 117.209 114.554 0.027 0.000 2.807 92 T HA 0.353 4.687 4.350 -0.026 0.000 0.279 92 T C -1.082 173.642 174.700 0.040 0.000 0.993 92 T CA -0.592 61.508 62.100 0.001 0.000 0.970 92 T CB 1.579 70.457 68.868 0.017 0.000 0.950 92 T HN 0.289 nan 8.240 nan 0.000 0.441 93 V N 3.866 123.774 119.914 -0.009 0.000 2.444 93 V HA 0.382 4.487 4.120 -0.026 0.000 0.294 93 V C -1.082 175.025 176.094 0.021 0.000 1.022 93 V CA -0.940 61.400 62.300 0.067 0.000 0.850 93 V CB 0.999 32.869 31.823 0.078 0.000 0.992 93 V HN 0.804 nan 8.190 nan 0.000 0.426 94 Y N 2.721 123.087 120.300 0.111 0.000 2.309 94 Y HA 0.256 4.791 4.550 -0.025 0.000 0.327 94 Y C 0.210 176.250 175.900 0.233 0.000 1.172 94 Y CA -0.106 58.091 58.100 0.160 0.000 1.280 94 Y CB 0.744 39.276 38.460 0.120 0.000 1.234 94 Y HN 0.757 nan 8.280 nan 0.000 0.512 95 W N 5.603 127.008 121.300 0.174 0.000 2.295 95 W HA 0.014 4.658 4.660 -0.026 0.000 0.335 95 W C 0.828 177.465 176.519 0.197 0.000 1.351 95 W CA -0.780 56.660 57.345 0.158 0.000 1.273 95 W CB 0.431 29.983 29.460 0.155 0.000 1.214 95 W HN 0.659 nan 8.180 nan 0.000 0.563 96 D N 4.290 124.554 120.400 -0.228 0.000 2.328 96 D HA -0.055 4.569 4.640 -0.026 0.000 0.226 96 D C 0.846 176.797 176.300 -0.580 0.000 1.066 96 D CA 0.195 54.030 54.000 -0.274 0.000 0.861 96 D CB -0.098 40.628 40.800 -0.124 0.000 0.912 96 D HN 0.694 nan 8.370 nan 0.000 0.521 97 R N -1.362 118.292 120.500 -1.411 0.000 3.728 97 R HA -0.142 4.183 4.340 -0.026 0.000 0.478 97 R C -0.151 175.569 176.300 -0.967 0.000 0.932 97 R CA 1.408 56.505 56.100 -1.670 0.000 1.317 97 R CB -1.841 28.061 30.300 -0.663 0.000 1.987 97 R HN 0.228 nan 8.270 nan 0.000 0.509 98 D N -0.381 119.663 120.400 -0.593 0.000 2.602 98 D HA 0.220 4.844 4.640 -0.026 0.000 0.284 98 D C 1.005 177.363 176.300 0.097 0.000 1.065 98 D CA 0.333 54.251 54.000 -0.136 0.000 0.923 98 D CB 0.126 40.866 40.800 -0.100 0.000 1.373 98 D HN 0.059 nan 8.370 nan 0.000 0.492 99 M N 0.000 119.691 119.600 0.151 0.000 2.572 99 M HA 0.000 4.464 4.480 -0.026 0.000 0.227 99 M CA 0.000 55.492 55.300 0.319 0.000 0.988 99 M CB 0.000 32.786 32.600 0.309 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411