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 1s7r_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 0.000 176.126 176.117 0.014 0.000 1.063 1 I CA 0.000 61.272 61.300 -0.047 0.000 1.566 1 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 2 Q N 3.603 123.438 119.800 0.058 0.000 2.345 2 Q HA 0.673 5.012 4.340 -0.000 0.000 0.268 2 Q C -1.536 174.554 176.000 0.151 0.000 1.054 2 Q CA -1.073 54.812 55.803 0.137 0.000 0.835 2 Q CB 3.031 31.829 28.738 0.099 0.000 1.339 2 Q HN 0.569 nan 8.270 nan 0.000 0.447 3 K N 1.165 121.713 120.400 0.246 0.000 2.501 3 K HA 0.418 4.738 4.320 -0.000 0.000 0.252 3 K C -1.239 175.487 176.600 0.211 0.000 0.934 3 K CA -0.671 55.732 56.287 0.193 0.000 0.797 3 K CB 2.229 34.835 32.500 0.177 0.000 1.270 3 K HN 0.423 nan 8.250 nan 0.000 0.431 4 T N 3.502 118.132 114.554 0.128 0.000 2.856 4 T HA 0.234 4.584 4.350 -0.000 0.000 0.292 4 T C -2.418 172.281 174.700 -0.001 0.000 0.980 4 T CA -1.438 60.712 62.100 0.085 0.000 1.091 4 T CB 0.668 69.574 68.868 0.063 0.000 0.936 4 T HN 0.223 nan 8.240 nan 0.000 0.503 5 P HA 0.058 nan 4.420 nan 0.000 0.264 5 P C -0.503 176.723 177.300 -0.123 0.000 1.183 5 P CA -0.136 62.854 63.100 -0.183 0.000 0.763 5 P CB 0.375 31.882 31.700 -0.321 0.000 0.807 6 Q N 3.074 122.788 119.800 -0.142 0.000 2.398 6 Q HA 0.384 4.724 4.340 -0.000 0.000 0.251 6 Q C -0.164 175.765 176.000 -0.118 0.000 0.999 6 Q CA -0.131 55.610 55.803 -0.104 0.000 0.874 6 Q CB 0.963 29.642 28.738 -0.099 0.000 1.215 6 Q HN 0.477 nan 8.270 nan 0.000 0.470 7 I N 2.712 123.238 120.570 -0.073 0.000 2.312 7 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 7 I C 0.078 176.219 176.117 0.040 0.000 1.008 7 I CA -0.513 60.758 61.300 -0.048 0.000 1.226 7 I CB 0.875 38.831 38.000 -0.074 0.000 1.371 7 I HN 0.278 nan 8.210 nan 0.000 0.468 8 Q N 5.631 125.507 119.800 0.126 0.000 2.331 8 Q HA 0.586 4.926 4.340 -0.000 0.000 0.267 8 Q C -1.135 175.062 176.000 0.327 0.000 1.006 8 Q CA -0.788 55.152 55.803 0.228 0.000 0.818 8 Q CB 3.271 32.160 28.738 0.251 0.000 1.276 8 Q HN 0.442 nan 8.270 nan 0.000 0.450 9 V N 3.663 123.759 119.914 0.303 0.000 2.357 9 V HA 0.560 4.680 4.120 -0.000 0.000 0.284 9 V C -1.071 175.258 176.094 0.391 0.000 1.018 9 V CA -0.795 61.643 62.300 0.231 0.000 0.841 9 V CB -0.025 31.895 31.823 0.163 0.000 0.991 9 V HN 0.738 nan 8.190 nan 0.000 0.437 10 Y N 1.959 122.284 120.300 0.041 0.000 2.480 10 Y HA 0.730 5.280 4.550 -0.000 0.000 0.329 10 Y C -0.127 175.743 175.900 -0.050 0.000 1.127 10 Y CA -1.083 57.084 58.100 0.112 0.000 1.037 10 Y CB 1.012 39.537 38.460 0.107 0.000 1.320 10 Y HN 0.557 nan 8.280 nan 0.000 0.446 11 S N 2.870 118.678 115.700 0.180 0.000 2.601 11 S HA 0.343 4.813 4.470 -0.000 0.000 0.271 11 S C 0.959 175.626 174.600 0.111 0.000 1.305 11 S CA -0.817 57.414 58.200 0.051 0.000 1.022 11 S CB 1.861 65.227 63.200 0.275 0.000 0.940 11 S HN 0.873 nan 8.310 nan 0.000 0.525 12 R N 0.905 121.393 120.500 -0.020 0.000 2.073 12 R HA -0.007 4.332 4.340 -0.000 0.000 0.234 12 R C 0.199 176.367 176.300 -0.220 0.000 1.134 12 R CA 1.544 57.550 56.100 -0.156 0.000 0.952 12 R CB -0.835 29.283 30.300 -0.304 0.000 0.850 12 R HN 0.806 nan 8.270 nan 0.000 0.433 13 H N -0.866 118.267 119.070 0.105 0.000 2.651 13 H HA 0.402 4.958 4.556 -0.000 0.000 0.353 13 H C -2.127 173.289 175.328 0.147 0.000 1.178 13 H CA -2.729 53.378 56.048 0.097 0.000 1.224 13 H CB 0.891 30.689 29.762 0.059 0.000 1.702 13 H HN -0.069 nan 8.280 nan 0.000 0.550 14 P HA 0.080 nan 4.420 nan 0.000 0.267 14 P C -2.424 175.005 177.300 0.214 0.000 1.205 14 P CA -0.890 62.337 63.100 0.213 0.000 0.765 14 P CB -0.165 31.617 31.700 0.137 0.000 0.828 15 P HA 0.169 nan 4.420 nan 0.000 0.271 15 P C -0.714 176.669 177.300 0.138 0.000 1.216 15 P CA 0.298 63.561 63.100 0.272 0.000 0.776 15 P CB 0.673 32.598 31.700 0.375 0.000 0.881 16 E N 1.723 121.977 120.200 0.089 0.000 2.313 16 E HA 0.189 4.538 4.350 -0.000 0.000 0.280 16 E C -0.979 175.632 176.600 0.018 0.000 0.898 16 E CA -0.789 55.635 56.400 0.040 0.000 0.803 16 E CB 1.109 30.818 29.700 0.015 0.000 1.286 16 E HN 0.392 nan 8.360 nan 0.000 0.401 17 N N 0.722 119.439 118.700 0.029 0.000 2.412 17 N HA 0.183 4.922 4.740 -0.000 0.000 0.254 17 N C 1.175 176.682 175.510 -0.004 0.000 1.232 17 N CA 1.624 54.689 53.050 0.025 0.000 0.880 17 N CB 0.426 38.934 38.487 0.035 0.000 1.076 17 N HN 0.846 nan 8.380 nan 0.000 0.458 18 G N 0.451 109.239 108.800 -0.019 0.000 2.205 18 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.261 18 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.261 18 G C -0.100 174.769 174.900 -0.052 0.000 0.980 18 G CA 0.124 45.207 45.100 -0.029 0.000 0.632 18 G HN 0.528 nan 8.290 nan 0.000 0.533 19 K N 1.277 121.634 120.400 -0.072 0.000 2.156 19 K HA 0.473 4.793 4.320 -0.000 0.000 0.271 19 K C -2.541 173.977 176.600 -0.136 0.000 0.995 19 K CA -1.875 54.363 56.287 -0.082 0.000 0.890 19 K CB 1.717 34.179 32.500 -0.064 0.000 1.073 19 K HN 0.025 nan 8.250 nan 0.000 0.454 20 P HA 0.120 nan 4.420 nan 0.000 0.272 20 P C -0.767 176.466 177.300 -0.111 0.000 1.223 20 P CA -0.229 62.794 63.100 -0.127 0.000 0.784 20 P CB 0.592 32.258 31.700 -0.055 0.000 0.923 21 N N 0.855 119.461 118.700 -0.158 0.000 2.927 21 N HA 0.366 5.105 4.740 -0.000 0.000 0.248 21 N C -1.721 173.850 175.510 0.102 0.000 1.443 21 N CA -0.401 52.625 53.050 -0.040 0.000 0.870 21 N CB 1.175 39.558 38.487 -0.174 0.000 1.444 21 N HN 0.004 nan 8.380 nan 0.000 0.519 22 I N 1.740 122.385 120.570 0.125 0.000 2.392 22 I HA 0.411 4.581 4.170 -0.000 0.000 0.295 22 I C 0.034 176.137 176.117 -0.023 0.000 0.985 22 I CA -0.755 60.596 61.300 0.084 0.000 1.221 22 I CB 0.749 38.727 38.000 -0.038 0.000 1.366 22 I HN 0.412 nan 8.210 nan 0.000 0.467 23 L N 7.149 128.197 121.223 -0.293 0.000 2.295 23 L HA 0.486 4.826 4.340 -0.000 0.000 0.285 23 L C -0.333 176.216 176.870 -0.534 0.000 1.035 23 L CA 0.095 54.453 54.840 -0.803 0.000 0.806 23 L CB 0.539 41.836 42.059 -1.270 0.000 1.214 23 L HN 0.475 nan 8.230 nan 0.000 0.426 24 N N 3.349 121.657 118.700 -0.654 0.000 2.361 24 N HA 0.395 5.134 4.740 -0.000 0.000 0.302 24 N C -1.475 173.729 175.510 -0.509 0.000 1.074 24 N CA -0.310 52.341 53.050 -0.665 0.000 0.850 24 N CB 1.997 39.690 38.487 -1.323 0.000 1.228 24 N HN 0.625 nan 8.380 nan 0.000 0.491 25 c N 4.181 122.624 118.600 -0.262 0.000 2.534 25 c HA 0.357 4.927 4.570 -0.000 0.000 0.309 25 c C -0.938 173.199 174.090 0.078 0.000 1.072 25 c CA -0.732 55.544 56.329 -0.089 0.000 1.441 25 c CB -1.490 40.962 42.510 -0.097 0.000 1.906 25 c HN 0.623 nan 8.230 nan 0.000 0.429 26 Y N 4.549 124.877 120.300 0.047 0.000 2.336 26 Y HA 0.613 5.163 4.550 -0.001 0.000 0.335 26 Y C -0.255 175.665 175.900 0.035 0.000 1.046 26 Y CA -0.245 57.926 58.100 0.117 0.000 1.198 26 Y CB 1.324 39.967 38.460 0.305 0.000 1.182 26 Y HN 0.485 nan 8.280 nan 0.000 0.502 27 V N 6.714 126.503 119.914 -0.208 0.000 2.376 27 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 27 V C -0.245 175.568 176.094 -0.468 0.000 1.015 27 V CA -0.416 61.679 62.300 -0.342 0.000 0.834 27 V CB 1.450 33.029 31.823 -0.406 0.000 1.001 27 V HN 0.914 nan 8.190 nan 0.000 0.428 28 T N 0.996 115.259 114.554 -0.485 0.000 2.888 28 T HA 0.565 4.915 4.350 -0.000 0.000 0.288 28 T C -0.339 174.104 174.700 -0.428 0.000 1.063 28 T CA -0.761 60.890 62.100 -0.749 0.000 1.010 28 T CB 1.682 69.854 68.868 -1.160 0.000 1.214 28 T HN 0.641 nan 8.240 nan 0.000 0.533 29 Q N 0.207 119.606 119.800 -0.669 0.000 2.443 29 Q HA -0.175 4.164 4.340 -0.000 0.000 0.337 29 Q C -0.870 175.182 176.000 0.087 0.000 1.401 29 Q CA 0.349 56.059 55.803 -0.155 0.000 0.943 29 Q CB -2.347 26.328 28.738 -0.105 0.000 1.177 29 Q HN 0.699 nan 8.270 nan 0.000 0.394 30 F N -2.114 117.809 119.950 -0.045 0.000 2.577 30 F HA 0.886 5.413 4.527 -0.000 0.000 0.318 30 F C -0.517 175.404 175.800 0.202 0.000 1.065 30 F CA -1.349 56.610 58.000 -0.069 0.000 0.929 30 F CB 1.914 40.670 39.000 -0.406 0.000 1.237 30 F HN 0.133 nan 8.300 nan 0.000 0.468 31 H N 2.087 121.231 119.070 0.123 0.000 3.151 31 H HA 0.329 4.885 4.556 -0.000 0.000 0.333 31 H C -3.301 172.228 175.328 0.336 0.000 1.093 31 H CA -1.412 54.731 56.048 0.159 0.000 1.342 31 H CB 3.053 32.917 29.762 0.169 0.000 1.983 31 H HN 0.570 nan 8.280 nan 0.000 0.503 32 P HA 0.163 nan 4.420 nan 0.000 0.275 32 P C -2.255 174.839 177.300 -0.344 0.000 1.266 32 P CA -1.136 61.783 63.100 -0.302 0.000 0.793 32 P CB 0.853 32.484 31.700 -0.115 0.000 1.074 33 P HA -0.086 nan 4.420 nan 0.000 0.222 33 P C 0.576 177.813 177.300 -0.104 0.000 1.153 33 P CA 1.208 63.733 63.100 -0.958 0.000 0.798 33 P CB -0.482 30.321 31.700 -1.494 0.000 0.796 34 H N 0.798 119.809 119.070 -0.099 0.000 3.107 34 H HA 0.330 4.886 4.556 -0.000 0.000 0.301 34 H C -0.220 175.205 175.328 0.163 0.000 0.981 34 H CA 0.447 56.501 56.048 0.010 0.000 1.443 34 H CB -0.604 29.137 29.762 -0.034 0.000 1.479 34 H HN -0.009 nan 8.280 nan 0.000 0.564 35 I N 3.845 124.253 120.570 -0.269 0.000 2.842 35 I HA 0.239 4.409 4.170 -0.000 0.000 0.297 35 I C -1.405 174.527 176.117 -0.308 0.000 1.380 35 I CA -0.696 60.473 61.300 -0.219 0.000 1.018 35 I CB 1.857 39.766 38.000 -0.151 0.000 1.311 35 I HN 0.682 nan 8.210 nan 0.000 0.439 36 E N 6.988 127.033 120.200 -0.258 0.000 2.165 36 E HA 0.585 4.935 4.350 -0.000 0.000 0.266 36 E C -1.646 174.859 176.600 -0.158 0.000 0.889 36 E CA -0.624 55.664 56.400 -0.186 0.000 0.756 36 E CB 1.657 31.266 29.700 -0.153 0.000 1.131 36 E HN 0.472 nan 8.360 nan 0.000 0.411 37 I N 4.204 124.695 120.570 -0.131 0.000 2.439 37 I HA 0.209 4.379 4.170 -0.000 0.000 0.283 37 I C -0.579 175.479 176.117 -0.097 0.000 1.023 37 I CA -0.391 60.832 61.300 -0.128 0.000 1.100 37 I CB 1.661 39.581 38.000 -0.134 0.000 1.238 37 I HN 0.359 nan 8.210 nan 0.000 0.445 38 Q N 6.758 126.501 119.800 -0.095 0.000 2.331 38 Q HA 0.608 4.948 4.340 -0.000 0.000 0.267 38 Q C -0.891 175.056 176.000 -0.087 0.000 1.006 38 Q CA -0.761 54.994 55.803 -0.081 0.000 0.818 38 Q CB 3.072 31.768 28.738 -0.069 0.000 1.276 38 Q HN 0.563 nan 8.270 nan 0.000 0.450 39 M N 2.982 122.533 119.600 -0.081 0.000 2.274 39 M HA 0.458 4.938 4.480 -0.000 0.000 0.344 39 M C -0.643 175.623 176.300 -0.056 0.000 1.161 39 M CA -0.157 55.096 55.300 -0.078 0.000 1.126 39 M CB 0.730 33.278 32.600 -0.088 0.000 1.522 39 M HN 0.373 nan 8.290 nan 0.000 0.461 40 L N 2.175 123.370 121.223 -0.047 0.000 2.401 40 L HA 0.595 4.935 4.340 -0.000 0.000 0.266 40 L C -0.565 176.257 176.870 -0.080 0.000 0.991 40 L CA -0.778 54.030 54.840 -0.052 0.000 0.818 40 L CB 2.203 44.226 42.059 -0.059 0.000 1.321 40 L HN 0.605 nan 8.230 nan 0.000 0.413 41 K N 2.829 123.141 120.400 -0.145 0.000 2.413 41 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 41 K C -0.561 175.906 176.600 -0.221 0.000 0.946 41 K CA -0.485 55.581 56.287 -0.368 0.000 0.823 41 K CB 0.903 33.183 32.500 -0.366 0.000 1.109 41 K HN 0.675 nan 8.250 nan 0.000 0.427 42 N N 3.104 121.678 118.700 -0.211 0.000 2.727 42 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 42 N C 0.534 176.022 175.510 -0.037 0.000 1.048 42 N CA 1.465 54.462 53.050 -0.088 0.000 0.714 42 N CB -1.347 37.092 38.487 -0.080 0.000 0.959 42 N HN 1.120 nan 8.380 nan 0.000 0.544 43 G N -1.274 107.518 108.800 -0.013 0.000 2.189 43 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.267 43 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.267 43 G C 0.185 175.076 174.900 -0.015 0.000 0.975 43 G CA 1.215 46.321 45.100 0.009 0.000 0.644 43 G HN 0.663 nan 8.290 nan 0.000 0.537 44 K N 0.268 120.647 120.400 -0.035 0.000 2.106 44 K HA 0.555 4.875 4.320 -0.000 0.000 0.246 44 K C 0.347 176.925 176.600 -0.037 0.000 0.987 44 K CA -0.815 55.453 56.287 -0.032 0.000 0.904 44 K CB 0.673 33.154 32.500 -0.032 0.000 1.071 44 K HN 0.067 nan 8.250 nan 0.000 0.453 45 K N 3.457 123.840 120.400 -0.029 0.000 2.234 45 K HA 0.179 4.499 4.320 -0.000 0.000 0.282 45 K C -0.439 176.146 176.600 -0.024 0.000 1.039 45 K CA -0.569 55.700 56.287 -0.031 0.000 0.928 45 K CB 0.563 33.046 32.500 -0.029 0.000 1.039 45 K HN 0.453 nan 8.250 nan 0.000 0.470 46 I N 7.530 128.086 120.570 -0.024 0.000 2.371 46 I HA 0.091 4.261 4.170 -0.000 0.000 0.290 46 I C -1.161 174.944 176.117 -0.021 0.000 1.028 46 I CA -2.132 59.161 61.300 -0.011 0.000 1.345 46 I CB 0.811 38.811 38.000 0.000 0.000 1.407 46 I HN 0.618 nan 8.210 nan 0.000 0.501 47 P HA -0.106 nan 4.420 nan 0.000 0.215 47 P C 0.684 177.968 177.300 -0.028 0.000 1.157 47 P CA 0.722 63.811 63.100 -0.019 0.000 0.856 47 P CB 0.315 32.008 31.700 -0.011 0.000 0.786 48 K N 1.794 122.179 120.400 -0.025 0.000 2.243 48 K HA 0.198 4.518 4.320 -0.000 0.000 0.232 48 K C -1.101 175.457 176.600 -0.071 0.000 1.237 48 K CA 0.014 56.279 56.287 -0.037 0.000 1.161 48 K CB -0.720 31.768 32.500 -0.019 0.000 1.505 48 K HN -0.093 nan 8.250 nan 0.000 0.271 49 V N 3.928 123.789 119.914 -0.088 0.000 2.378 49 V HA 0.188 4.308 4.120 -0.000 0.000 0.288 49 V C -0.385 175.605 176.094 -0.172 0.000 1.016 49 V CA -0.878 61.339 62.300 -0.138 0.000 0.840 49 V CB 1.521 33.278 31.823 -0.111 0.000 0.994 49 V HN 0.524 nan 8.190 nan 0.000 0.431 50 E N 5.516 125.528 120.200 -0.313 0.000 2.289 50 E HA 0.430 4.780 4.350 -0.000 0.000 0.278 50 E C -0.648 175.793 176.600 -0.265 0.000 1.032 50 E CA -0.478 55.720 56.400 -0.337 0.000 0.854 50 E CB 0.999 30.368 29.700 -0.552 0.000 1.046 50 E HN 0.417 nan 8.360 nan 0.000 0.409 51 M N 2.276 121.826 119.600 -0.083 0.000 2.300 51 M HA 0.368 4.847 4.480 -0.000 0.000 0.348 51 M C -0.060 176.294 176.300 0.090 0.000 1.151 51 M CA -0.394 54.919 55.300 0.020 0.000 1.046 51 M CB 1.022 33.643 32.600 0.035 0.000 1.647 51 M HN 0.692 nan 8.290 nan 0.000 0.451 52 S N 0.252 116.046 115.700 0.158 0.000 2.661 52 S HA 0.529 4.998 4.470 -0.000 0.000 0.268 52 S C -0.955 173.749 174.600 0.174 0.000 1.162 52 S CA -0.841 57.456 58.200 0.162 0.000 0.817 52 S CB 1.310 64.625 63.200 0.193 0.000 1.141 52 S HN 0.759 nan 8.310 nan 0.000 0.477 53 D N -0.271 120.210 120.400 0.134 0.000 2.772 53 D HA -0.146 4.494 4.640 -0.000 0.000 0.233 53 D C -0.197 176.221 176.300 0.198 0.000 1.143 53 D CA 1.193 55.277 54.000 0.140 0.000 0.700 53 D CB -1.207 39.678 40.800 0.141 0.000 1.076 53 D HN 0.655 nan 8.370 nan 0.000 0.430 54 M N 0.921 120.623 119.600 0.170 0.000 2.228 54 M HA 0.270 4.750 4.480 -0.000 0.000 0.351 54 M C 0.146 176.500 176.300 0.090 0.000 1.233 54 M CA 0.590 56.013 55.300 0.205 0.000 1.129 54 M CB 0.449 33.181 32.600 0.220 0.000 1.604 54 M HN 0.287 nan 8.290 nan 0.000 0.457 55 S N 3.082 118.840 115.700 0.097 0.000 2.636 55 S HA 0.735 5.205 4.470 -0.000 0.000 0.266 55 S C -1.303 173.248 174.600 -0.082 0.000 1.147 55 S CA -1.046 57.033 58.200 -0.201 0.000 0.815 55 S CB 1.132 64.204 63.200 -0.213 0.000 1.119 55 S HN 0.596 nan 8.310 nan 0.000 0.470 56 F N 0.681 120.529 119.950 -0.171 0.000 2.639 56 F HA 0.905 5.431 4.527 -0.001 0.000 0.339 56 F C 0.565 176.179 175.800 -0.310 0.000 1.071 56 F CA -1.022 56.842 58.000 -0.226 0.000 0.994 56 F CB 0.896 39.766 39.000 -0.216 0.000 1.341 56 F HN 0.844 nan 8.300 nan 0.000 0.498 57 S N -0.909 114.758 115.700 -0.054 0.000 2.739 57 S HA 0.453 4.923 4.470 -0.000 0.000 0.306 57 S C 0.544 174.940 174.600 -0.341 0.000 1.115 57 S CA -1.032 57.045 58.200 -0.205 0.000 0.985 57 S CB 1.961 65.106 63.200 -0.092 0.000 1.133 57 S HN 0.596 nan 8.310 nan 0.000 0.541 58 K N 0.674 120.859 120.400 -0.358 0.000 2.127 58 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 58 K C 1.556 177.808 176.600 -0.580 0.000 1.047 58 K CA 1.744 57.729 56.287 -0.502 0.000 0.927 58 K CB -0.356 31.975 32.500 -0.281 0.000 0.716 58 K HN 0.688 nan 8.250 nan 0.000 0.450 59 D N -0.752 119.489 120.400 -0.265 0.000 2.158 59 D HA -0.227 4.413 4.640 -0.000 0.000 0.197 59 D C 0.213 176.549 176.300 0.060 0.000 0.995 59 D CA 1.323 55.277 54.000 -0.075 0.000 0.846 59 D CB 0.113 40.931 40.800 0.030 0.000 0.941 59 D HN 0.440 nan 8.370 nan 0.000 0.456 60 W N -0.448 120.862 121.300 0.016 0.000 1.119 60 W HA -0.240 4.420 4.660 -0.000 0.000 0.243 60 W C 0.486 176.953 176.519 -0.087 0.000 1.001 60 W CA 0.301 57.603 57.345 -0.071 0.000 0.385 60 W CB -2.189 27.213 29.460 -0.096 0.000 2.011 60 W HN 0.042 nan 8.180 nan 0.000 1.078 61 S N 0.575 116.418 115.700 0.239 0.000 2.593 61 S HA 0.565 5.035 4.470 -0.000 0.000 0.269 61 S C -0.302 174.412 174.600 0.190 0.000 1.334 61 S CA -0.398 57.956 58.200 0.256 0.000 1.015 61 S CB 0.900 64.245 63.200 0.241 0.000 0.912 61 S HN 0.054 nan 8.310 nan 0.000 0.541 62 F N 0.746 120.635 119.950 -0.101 0.000 2.377 62 F HA 0.548 5.075 4.527 -0.000 0.000 0.328 62 F C -0.255 175.628 175.800 0.137 0.000 1.094 62 F CA -0.523 57.376 58.000 -0.169 0.000 1.093 62 F CB 0.832 39.230 39.000 -1.003 0.000 1.214 62 F HN 0.499 nan 8.300 nan 0.000 0.518 63 Y N 3.325 123.785 120.300 0.267 0.000 2.386 63 Y HA 0.591 5.141 4.550 -0.000 0.000 0.334 63 Y C -0.532 175.531 175.900 0.273 0.000 1.002 63 Y CA -1.012 57.201 58.100 0.189 0.000 1.068 63 Y CB 1.654 40.148 38.460 0.057 0.000 1.203 63 Y HN 0.324 nan 8.280 nan 0.000 0.443 64 I N 3.939 124.717 120.570 0.348 0.000 2.994 64 I HA 0.467 4.636 4.170 -0.000 0.000 0.306 64 I C -1.898 174.402 176.117 0.306 0.000 1.195 64 I CA -1.077 60.422 61.300 0.331 0.000 1.001 64 I CB 2.708 40.901 38.000 0.322 0.000 1.244 64 I HN 0.581 nan 8.210 nan 0.000 0.437 65 L N 5.383 126.794 121.223 0.314 0.000 2.381 65 L HA 0.828 5.168 4.340 -0.000 0.000 0.274 65 L C -0.857 176.131 176.870 0.196 0.000 0.988 65 L CA -0.078 54.958 54.840 0.326 0.000 0.824 65 L CB 1.542 43.789 42.059 0.312 0.000 1.263 65 L HN 0.627 nan 8.230 nan 0.000 0.410 66 A N 3.395 126.286 122.820 0.119 0.000 2.317 66 A HA 0.833 5.153 4.320 -0.000 0.000 0.327 66 A C -1.250 176.358 177.584 0.039 0.000 1.178 66 A CA -0.189 51.862 52.037 0.025 0.000 0.817 66 A CB 0.470 19.445 19.000 -0.042 0.000 1.189 66 A HN 1.063 nan 8.150 nan 0.000 0.489 67 H N -1.365 117.644 119.070 -0.101 0.000 3.046 67 H HA 0.840 5.396 4.556 -0.000 0.000 0.361 67 H C -0.826 174.434 175.328 -0.114 0.000 1.235 67 H CA -0.178 55.779 56.048 -0.152 0.000 1.146 67 H CB 1.636 31.304 29.762 -0.156 0.000 1.859 67 H HN 0.643 nan 8.280 nan 0.000 0.548 68 T N 0.441 114.934 114.554 -0.101 0.000 2.868 68 T HA 0.295 4.645 4.350 -0.000 0.000 0.306 68 T C -1.110 173.599 174.700 0.015 0.000 1.224 68 T CA -0.816 61.230 62.100 -0.089 0.000 1.012 68 T CB 1.604 70.415 68.868 -0.095 0.000 1.221 68 T HN 0.762 nan 8.240 nan 0.000 0.499 69 E N 1.461 121.692 120.200 0.052 0.000 2.390 69 E HA 0.557 4.906 4.350 -0.000 0.000 0.261 69 E C -0.754 175.952 176.600 0.176 0.000 1.076 69 E CA -0.230 56.231 56.400 0.102 0.000 0.905 69 E CB 0.618 30.355 29.700 0.062 0.000 0.984 69 E HN 0.457 nan 8.360 nan 0.000 0.427 70 F N -1.572 118.310 119.950 -0.113 0.000 2.703 70 F HA 0.441 4.968 4.527 -0.000 0.000 0.308 70 F C -1.462 174.273 175.800 -0.109 0.000 1.126 70 F CA -0.943 56.978 58.000 -0.131 0.000 0.959 70 F CB 1.234 40.035 39.000 -0.332 0.000 1.297 70 F HN 0.138 nan 8.300 nan 0.000 0.441 71 T N 4.051 118.395 114.554 -0.350 0.000 2.864 71 T HA 0.497 4.847 4.350 -0.000 0.000 0.310 71 T C -2.792 171.735 174.700 -0.288 0.000 1.040 71 T CA -1.172 60.681 62.100 -0.411 0.000 0.977 71 T CB 1.249 70.031 68.868 -0.144 0.000 0.976 71 T HN 0.385 nan 8.240 nan 0.000 0.459 72 P HA 0.281 nan 4.420 nan 0.000 0.267 72 P C -0.343 177.029 177.300 0.121 0.000 1.201 72 P CA 0.026 63.131 63.100 0.008 0.000 0.775 72 P CB 0.517 32.251 31.700 0.056 0.000 0.854 73 T N 0.766 115.465 114.554 0.243 0.000 2.894 73 T HA 0.122 4.472 4.350 -0.000 0.000 0.309 73 T C 0.802 175.611 174.700 0.181 0.000 1.208 73 T CA -0.222 61.981 62.100 0.173 0.000 1.016 73 T CB 1.806 70.776 68.868 0.169 0.000 1.192 73 T HN 0.243 nan 8.240 nan 0.000 0.491 74 E N 0.888 121.156 120.200 0.115 0.000 2.110 74 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 74 E C 2.224 178.882 176.600 0.097 0.000 0.988 74 E CA 2.222 58.676 56.400 0.091 0.000 0.804 74 E CB 0.025 29.758 29.700 0.053 0.000 0.745 74 E HN 0.733 nan 8.360 nan 0.000 0.458 75 T N -1.775 112.836 114.554 0.095 0.000 2.978 75 T HA -0.026 4.323 4.350 -0.000 0.000 0.262 75 T C 0.414 175.175 174.700 0.101 0.000 1.063 75 T CA 0.214 62.361 62.100 0.077 0.000 1.140 75 T CB -0.214 68.685 68.868 0.052 0.000 0.886 75 T HN -0.146 nan 8.240 nan 0.000 0.470 76 D N 2.641 123.131 120.400 0.152 0.000 2.450 76 D HA 0.230 4.870 4.640 -0.000 0.000 0.247 76 D C -0.376 176.057 176.300 0.223 0.000 1.162 76 D CA 0.637 54.725 54.000 0.148 0.000 0.879 76 D CB 1.031 41.987 40.800 0.260 0.000 1.163 76 D HN 0.262 nan 8.370 nan 0.000 0.472 77 T N 2.890 117.480 114.554 0.060 0.000 2.794 77 T HA 0.378 4.728 4.350 -0.000 0.000 0.280 77 T C -0.481 174.235 174.700 0.026 0.000 0.987 77 T CA -0.426 61.776 62.100 0.171 0.000 0.993 77 T CB 0.403 69.348 68.868 0.128 0.000 0.939 77 T HN 0.098 nan 8.240 nan 0.000 0.449 78 Y N 1.067 121.549 120.300 0.303 0.000 2.509 78 Y HA 0.749 5.299 4.550 -0.000 0.000 0.341 78 Y C 0.308 176.300 175.900 0.154 0.000 1.038 78 Y CA -0.940 57.251 58.100 0.152 0.000 1.089 78 Y CB 1.832 40.270 38.460 -0.036 0.000 1.241 78 Y HN 0.823 nan 8.280 nan 0.000 0.468 79 A N 0.410 123.308 122.820 0.129 0.000 2.602 79 A HA 0.724 5.044 4.320 -0.000 0.000 0.290 79 A C -1.893 175.625 177.584 -0.110 0.000 1.114 79 A CA -0.721 51.282 52.037 -0.058 0.000 0.683 79 A CB 1.267 20.097 19.000 -0.283 0.000 1.281 79 A HN 0.799 nan 8.150 nan 0.000 0.416 80 c N 0.528 119.027 118.600 -0.169 0.000 2.397 80 c HA 0.801 5.371 4.570 -0.000 0.000 0.325 80 c C -0.150 173.837 174.090 -0.173 0.000 1.201 80 c CA -0.410 55.832 56.329 -0.145 0.000 1.377 80 c CB 0.415 42.857 42.510 -0.113 0.000 2.038 80 c HN 0.865 nan 8.230 nan 0.000 0.457 81 R N 4.320 124.731 120.500 -0.148 0.000 2.387 81 R HA 0.785 5.125 4.340 -0.000 0.000 0.314 81 R C -1.513 174.714 176.300 -0.123 0.000 0.958 81 R CA -0.313 55.706 56.100 -0.135 0.000 0.846 81 R CB 1.442 31.673 30.300 -0.115 0.000 1.147 81 R HN 0.613 nan 8.270 nan 0.000 0.447 82 V N 4.865 124.705 119.914 -0.124 0.000 2.540 82 V HA 0.372 4.491 4.120 -0.000 0.000 0.302 82 V C -0.616 175.418 176.094 -0.100 0.000 1.035 82 V CA -0.822 61.394 62.300 -0.140 0.000 0.873 82 V CB 2.034 33.742 31.823 -0.192 0.000 0.992 82 V HN 0.727 nan 8.190 nan 0.000 0.428 83 K N 4.549 124.892 120.400 -0.095 0.000 2.206 83 K HA 0.592 4.911 4.320 -0.000 0.000 0.264 83 K C -0.713 175.882 176.600 -0.008 0.000 0.967 83 K CA -0.611 55.644 56.287 -0.052 0.000 0.844 83 K CB 1.619 34.081 32.500 -0.063 0.000 1.099 83 K HN 0.795 nan 8.250 nan 0.000 0.441 84 H N 1.016 120.034 119.070 -0.087 0.000 2.966 84 H HA 0.151 4.707 4.556 -0.000 0.000 0.330 84 H C -0.592 174.735 175.328 -0.001 0.000 1.292 84 H CA -0.571 55.445 56.048 -0.053 0.000 1.127 84 H CB 2.361 32.097 29.762 -0.043 0.000 1.863 84 H HN 0.550 nan 8.280 nan 0.000 0.543 85 D N 0.365 120.387 120.400 -0.631 0.000 2.355 85 D HA -0.052 4.588 4.640 -0.000 0.000 0.218 85 D C 1.391 177.580 176.300 -0.184 0.000 1.004 85 D CA 0.825 54.634 54.000 -0.318 0.000 0.880 85 D CB 0.201 40.837 40.800 -0.273 0.000 0.911 85 D HN 0.427 nan 8.370 nan 0.000 0.528 86 S N -0.764 114.871 115.700 -0.109 0.000 2.660 86 S HA 0.191 4.661 4.470 -0.000 0.000 0.227 86 S C 0.620 175.274 174.600 0.090 0.000 0.948 86 S CA -0.379 57.873 58.200 0.087 0.000 0.948 86 S CB -0.169 63.191 63.200 0.267 0.000 0.779 86 S HN 0.002 nan 8.310 nan 0.000 0.487 87 M N 1.113 120.745 119.600 0.055 0.000 2.204 87 M HA 0.533 5.012 4.480 -0.000 0.000 0.293 87 M C 1.039 177.350 176.300 0.019 0.000 0.994 87 M CA -0.551 54.776 55.300 0.043 0.000 0.925 87 M CB 2.020 34.649 32.600 0.047 0.000 1.577 87 M HN 0.136 nan 8.290 nan 0.000 0.439 88 A N 3.319 126.149 122.820 0.017 0.000 1.912 88 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 88 A C 0.667 178.256 177.584 0.007 0.000 1.309 88 A CA 1.820 53.863 52.037 0.011 0.000 0.726 88 A CB -0.260 18.747 19.000 0.012 0.000 0.840 88 A HN 0.819 nan 8.150 nan 0.000 0.473 89 E N -0.943 119.262 120.200 0.008 0.000 2.243 89 E HA 0.518 4.868 4.350 -0.000 0.000 0.260 89 E C -2.710 173.889 176.600 -0.002 0.000 0.985 89 E CA -2.254 54.148 56.400 0.003 0.000 0.858 89 E CB 0.785 30.488 29.700 0.006 0.000 1.210 89 E HN 0.159 nan 8.360 nan 0.000 0.411 90 P HA 0.003 nan 4.420 nan 0.000 0.262 90 P C -1.224 176.059 177.300 -0.029 0.000 1.199 90 P CA 0.291 63.376 63.100 -0.025 0.000 0.763 90 P CB 0.323 32.005 31.700 -0.030 0.000 0.790 91 K N 2.543 122.919 120.400 -0.040 0.000 2.183 91 K HA 0.397 4.716 4.320 -0.000 0.000 0.274 91 K C -0.762 175.790 176.600 -0.081 0.000 1.009 91 K CA -0.335 55.927 56.287 -0.042 0.000 0.888 91 K CB 0.589 33.068 32.500 -0.035 0.000 1.078 91 K HN 0.334 nan 8.250 nan 0.000 0.459 92 T N 2.886 117.380 114.554 -0.100 0.000 2.786 92 T HA 0.277 4.626 4.350 -0.000 0.000 0.283 92 T C -0.707 173.819 174.700 -0.289 0.000 0.992 92 T CA -0.702 61.266 62.100 -0.220 0.000 0.954 92 T CB 1.367 70.069 68.868 -0.276 0.000 0.934 92 T HN 0.239 nan 8.240 nan 0.000 0.440 93 V N 4.405 124.158 119.914 -0.268 0.000 2.370 93 V HA 0.354 4.473 4.120 -0.000 0.000 0.279 93 V C -0.697 175.264 176.094 -0.221 0.000 1.029 93 V CA -0.930 61.272 62.300 -0.164 0.000 0.870 93 V CB 0.181 31.983 31.823 -0.034 0.000 0.984 93 V HN 0.783 nan 8.190 nan 0.000 0.451 94 Y N 2.686 123.040 120.300 0.090 0.000 2.304 94 Y HA 0.283 4.832 4.550 -0.000 0.000 0.327 94 Y C 0.117 176.144 175.900 0.211 0.000 1.209 94 Y CA -0.144 58.036 58.100 0.134 0.000 1.299 94 Y CB 0.689 39.206 38.460 0.094 0.000 1.249 94 Y HN 0.727 nan 8.280 nan 0.000 0.519 95 W N 4.050 125.465 121.300 0.191 0.000 2.272 95 W HA 0.253 4.912 4.660 -0.001 0.000 0.318 95 W C -0.873 175.734 176.519 0.146 0.000 1.255 95 W CA -1.026 56.395 57.345 0.128 0.000 1.200 95 W CB 0.684 30.197 29.460 0.088 0.000 1.170 95 W HN 0.419 nan 8.180 nan 0.000 0.549 96 D N 5.136 125.359 120.400 -0.295 0.000 2.446 96 D HA 0.230 4.870 4.640 -0.000 0.000 0.251 96 D C 0.963 176.913 176.300 -0.583 0.000 1.137 96 D CA -0.351 53.433 54.000 -0.359 0.000 0.890 96 D CB 0.756 41.499 40.800 -0.094 0.000 1.071 96 D HN 0.520 nan 8.370 nan 0.000 0.528 97 R N 1.533 121.538 120.500 -0.825 0.000 2.127 97 R HA -0.084 4.255 4.340 -0.000 0.000 0.238 97 R C 0.860 177.012 176.300 -0.246 0.000 1.134 97 R CA 1.270 56.981 56.100 -0.647 0.000 0.975 97 R CB 0.189 30.157 30.300 -0.554 0.000 0.865 97 R HN 0.376 nan 8.270 nan 0.000 0.447 98 D N 0.399 120.684 120.400 -0.193 0.000 2.183 98 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 98 D C 1.168 177.435 176.300 -0.054 0.000 0.969 98 D CA 0.421 54.364 54.000 -0.095 0.000 0.842 98 D CB -0.126 40.626 40.800 -0.080 0.000 0.957 98 D HN 0.164 nan 8.370 nan 0.000 0.484 99 M N 0.000 119.568 119.600 -0.054 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 99 M CB 0.000 32.606 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411