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 1s7u_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 0.000 176.244 176.117 0.212 0.000 1.063 1 I CA 0.000 61.372 61.300 0.120 0.000 1.566 1 I CB 0.000 38.037 38.000 0.062 0.000 1.214 2 Q N 4.137 124.053 119.800 0.194 0.000 2.261 2 Q HA 0.512 4.856 4.340 0.006 0.000 0.252 2 Q C -1.115 175.027 176.000 0.237 0.000 0.915 2 Q CA -0.667 55.292 55.803 0.261 0.000 0.915 2 Q CB 1.318 30.180 28.738 0.208 0.000 1.204 2 Q HN 0.331 nan 8.270 nan 0.000 0.421 3 K N 1.604 122.184 120.400 0.300 0.000 2.323 3 K HA 0.260 4.584 4.320 0.006 0.000 0.259 3 K C -0.304 176.403 176.600 0.179 0.000 0.947 3 K CA -0.471 55.943 56.287 0.211 0.000 0.819 3 K CB 1.699 34.321 32.500 0.203 0.000 1.109 3 K HN 0.652 nan 8.250 nan 0.000 0.429 4 T N 0.812 115.437 114.554 0.118 0.000 2.884 4 T HA 0.279 4.632 4.350 0.006 0.000 0.298 4 T C -2.142 172.575 174.700 0.027 0.000 0.998 4 T CA -1.777 60.361 62.100 0.064 0.000 1.124 4 T CB 0.534 69.444 68.868 0.069 0.000 0.931 4 T HN 0.256 nan 8.240 nan 0.000 0.531 5 P HA 0.131 nan 4.420 nan 0.000 0.268 5 P C -0.633 176.673 177.300 0.011 0.000 1.204 5 P CA -0.210 62.884 63.100 -0.009 0.000 0.768 5 P CB 0.535 32.111 31.700 -0.207 0.000 0.842 6 Q N 2.622 122.445 119.800 0.038 0.000 2.241 6 Q HA 0.540 4.883 4.340 0.006 0.000 0.254 6 Q C 0.011 176.019 176.000 0.014 0.000 0.917 6 Q CA -0.439 55.377 55.803 0.022 0.000 0.919 6 Q CB 1.610 30.358 28.738 0.017 0.000 1.237 6 Q HN 0.482 nan 8.270 nan 0.000 0.434 7 I N 1.649 122.240 120.570 0.035 0.000 2.498 7 I HA 0.304 4.477 4.170 0.006 0.000 0.290 7 I C -0.255 175.935 176.117 0.122 0.000 1.032 7 I CA -0.557 60.780 61.300 0.061 0.000 1.073 7 I CB 1.942 39.963 38.000 0.035 0.000 1.251 7 I HN 0.283 nan 8.210 nan 0.000 0.426 8 Q N 4.740 124.668 119.800 0.215 0.000 2.375 8 Q HA 0.709 5.053 4.340 0.006 0.000 0.271 8 Q C -1.456 174.789 176.000 0.408 0.000 1.074 8 Q CA -0.896 55.093 55.803 0.310 0.000 0.808 8 Q CB 3.674 32.612 28.738 0.333 0.000 1.327 8 Q HN 0.384 nan 8.270 nan 0.000 0.441 9 V N 3.331 123.484 119.914 0.399 0.000 2.531 9 V HA 0.624 4.747 4.120 0.006 0.000 0.301 9 V C -1.318 175.079 176.094 0.505 0.000 1.034 9 V CA -0.685 61.791 62.300 0.293 0.000 0.865 9 V CB 0.905 32.860 31.823 0.220 0.000 0.995 9 V HN 0.769 nan 8.190 nan 0.000 0.424 10 Y N 1.608 121.997 120.300 0.148 0.000 2.702 10 Y HA 0.733 5.286 4.550 0.005 0.000 0.336 10 Y C -0.395 175.471 175.900 -0.058 0.000 1.203 10 Y CA -1.235 57.000 58.100 0.225 0.000 1.072 10 Y CB 0.853 39.417 38.460 0.174 0.000 1.327 10 Y HN 0.562 nan 8.280 nan 0.000 0.456 11 S N 1.261 117.033 115.700 0.119 0.000 2.617 11 S HA 0.443 4.916 4.470 0.006 0.000 0.283 11 S C 0.818 175.430 174.600 0.020 0.000 1.189 11 S CA -0.456 57.704 58.200 -0.066 0.000 1.036 11 S CB 2.157 65.440 63.200 0.138 0.000 1.014 11 S HN 1.045 nan 8.310 nan 0.000 0.522 12 R N 0.690 121.107 120.500 -0.137 0.000 2.073 12 R HA -0.055 4.288 4.340 0.006 0.000 0.234 12 R C 0.134 176.265 176.300 -0.280 0.000 1.134 12 R CA 1.199 57.140 56.100 -0.266 0.000 0.952 12 R CB -0.179 29.820 30.300 -0.501 0.000 0.850 12 R HN 0.778 nan 8.270 nan 0.000 0.433 13 H N -0.454 118.658 119.070 0.069 0.000 2.651 13 H HA 0.337 4.896 4.556 0.006 0.000 0.353 13 H C -2.313 173.077 175.328 0.104 0.000 1.178 13 H CA -2.914 53.173 56.048 0.065 0.000 1.224 13 H CB 1.076 30.856 29.762 0.030 0.000 1.702 13 H HN 0.016 nan 8.280 nan 0.000 0.550 14 P HA -0.002 nan 4.420 nan 0.000 0.260 14 P C -2.347 175.061 177.300 0.180 0.000 1.185 14 P CA -0.638 62.568 63.100 0.177 0.000 0.763 14 P CB -0.267 31.506 31.700 0.120 0.000 0.776 15 P HA 0.150 nan 4.420 nan 0.000 0.271 15 P C -0.629 176.757 177.300 0.143 0.000 1.220 15 P CA 0.269 63.516 63.100 0.246 0.000 0.768 15 P CB 0.923 32.923 31.700 0.500 0.000 0.848 16 E N 2.114 122.359 120.200 0.075 0.000 2.246 16 E HA 0.253 4.606 4.350 0.006 0.000 0.266 16 E C -0.542 176.066 176.600 0.014 0.000 0.880 16 E CA -0.934 55.491 56.400 0.041 0.000 0.762 16 E CB 1.201 30.911 29.700 0.015 0.000 1.180 16 E HN 0.339 nan 8.360 nan 0.000 0.416 17 N N 1.066 119.785 118.700 0.032 0.000 2.458 17 N HA 0.096 4.839 4.740 0.006 0.000 0.258 17 N C 1.019 176.524 175.510 -0.008 0.000 1.219 17 N CA 1.397 54.460 53.050 0.023 0.000 0.902 17 N CB 1.039 39.552 38.487 0.043 0.000 1.076 17 N HN 0.913 nan 8.380 nan 0.000 0.455 18 G N 1.013 109.796 108.800 -0.028 0.000 2.176 18 G HA2 -0.255 3.708 3.960 0.006 0.000 0.253 18 G HA3 -0.255 3.708 3.960 0.006 0.000 0.253 18 G C 0.059 174.924 174.900 -0.058 0.000 0.979 18 G CA -0.023 45.057 45.100 -0.033 0.000 0.641 18 G HN 0.501 nan 8.290 nan 0.000 0.530 19 K N 1.416 121.765 120.400 -0.086 0.000 2.293 19 K HA 0.423 4.746 4.320 0.006 0.000 0.267 19 K C -2.512 173.993 176.600 -0.158 0.000 1.010 19 K CA -1.910 54.319 56.287 -0.096 0.000 0.875 19 K CB 1.984 34.440 32.500 -0.073 0.000 1.106 19 K HN 0.012 nan 8.250 nan 0.000 0.450 20 P HA -0.042 nan 4.420 nan 0.000 0.266 20 P C -0.338 176.889 177.300 -0.122 0.000 1.186 20 P CA 0.397 63.415 63.100 -0.137 0.000 0.767 20 P CB 0.513 32.174 31.700 -0.064 0.000 0.820 21 N N 1.404 120.031 118.700 -0.123 0.000 3.308 21 N HA 0.414 5.157 4.740 0.006 0.000 0.276 21 N C -1.973 173.644 175.510 0.178 0.000 1.533 21 N CA -0.396 52.663 53.050 0.015 0.000 0.878 21 N CB 1.143 39.545 38.487 -0.141 0.000 1.566 21 N HN 0.039 nan 8.380 nan 0.000 0.546 22 I N 2.055 122.762 120.570 0.228 0.000 2.499 22 I HA 0.363 4.537 4.170 0.006 0.000 0.288 22 I C -0.739 175.295 176.117 -0.138 0.000 1.048 22 I CA -0.639 60.717 61.300 0.093 0.000 1.062 22 I CB 1.615 39.577 38.000 -0.064 0.000 1.238 22 I HN 0.434 nan 8.210 nan 0.000 0.426 23 L N 7.556 128.463 121.223 -0.526 0.000 2.275 23 L HA 0.468 4.811 4.340 0.006 0.000 0.288 23 L C -0.278 176.246 176.870 -0.577 0.000 1.046 23 L CA 0.087 54.331 54.840 -0.994 0.000 0.805 23 L CB 0.576 41.651 42.059 -1.641 0.000 1.193 23 L HN 0.438 nan 8.230 nan 0.000 0.426 24 N N 3.311 121.619 118.700 -0.654 0.000 2.456 24 N HA 0.405 5.149 4.740 0.006 0.000 0.296 24 N C -1.312 173.918 175.510 -0.467 0.000 1.102 24 N CA -0.323 52.379 53.050 -0.581 0.000 0.924 24 N CB 1.823 39.706 38.487 -1.007 0.000 1.186 24 N HN 0.624 nan 8.380 nan 0.000 0.492 25 c N 3.577 122.063 118.600 -0.191 0.000 2.407 25 c HA 0.402 4.975 4.570 0.006 0.000 0.328 25 c C -1.155 173.030 174.090 0.158 0.000 1.137 25 c CA -0.755 55.561 56.329 -0.021 0.000 1.390 25 c CB -1.291 41.197 42.510 -0.037 0.000 1.989 25 c HN 0.652 nan 8.230 nan 0.000 0.432 26 Y N 5.830 126.210 120.300 0.134 0.000 2.385 26 Y HA 0.646 5.199 4.550 0.005 0.000 0.341 26 Y C -0.556 175.459 175.900 0.191 0.000 0.965 26 Y CA -0.598 57.629 58.100 0.211 0.000 1.180 26 Y CB 1.169 39.833 38.460 0.341 0.000 1.139 26 Y HN 0.527 nan 8.280 nan 0.000 0.502 27 V N 6.725 126.657 119.914 0.029 0.000 2.357 27 V HA 0.524 4.647 4.120 0.006 0.000 0.284 27 V C -0.083 176.067 176.094 0.094 0.000 1.018 27 V CA -0.398 61.915 62.300 0.023 0.000 0.841 27 V CB 1.286 33.118 31.823 0.015 0.000 0.991 27 V HN 0.867 nan 8.190 nan 0.000 0.437 28 T N 1.218 115.786 114.554 0.023 0.000 2.907 28 T HA 0.637 4.990 4.350 0.006 0.000 0.290 28 T C -0.170 174.619 174.700 0.150 0.000 1.066 28 T CA -0.625 61.487 62.100 0.019 0.000 1.012 28 T CB 1.807 70.510 68.868 -0.276 0.000 1.184 28 T HN 0.356 nan 8.240 nan 0.000 0.522 29 Q N -0.506 119.320 119.800 0.043 0.000 2.487 29 Q HA -0.110 4.233 4.340 0.006 0.000 0.279 29 Q C -0.727 175.345 176.000 0.120 0.000 1.228 29 Q CA 0.883 56.712 55.803 0.043 0.000 0.873 29 Q CB -2.410 26.351 28.738 0.037 0.000 1.260 29 Q HN 0.731 nan 8.270 nan 0.000 0.471 30 F N -2.131 117.874 119.950 0.092 0.000 2.538 30 F HA 0.857 5.388 4.527 0.006 0.000 0.325 30 F C -0.124 175.859 175.800 0.305 0.000 1.066 30 F CA -1.285 56.732 58.000 0.029 0.000 0.946 30 F CB 1.634 40.453 39.000 -0.301 0.000 1.199 30 F HN 0.072 nan 8.300 nan 0.000 0.473 31 H N 1.396 120.722 119.070 0.428 0.000 3.086 31 H HA 0.471 5.030 4.556 0.005 0.000 0.353 31 H C -3.125 172.513 175.328 0.516 0.000 1.134 31 H CA -1.707 54.624 56.048 0.471 0.000 1.248 31 H CB 2.867 32.810 29.762 0.301 0.000 1.878 31 H HN 0.492 nan 8.280 nan 0.000 0.527 32 P HA 0.168 nan 4.420 nan 0.000 0.277 32 P C -2.286 174.983 177.300 -0.053 0.000 1.271 32 P CA -1.514 61.236 63.100 -0.582 0.000 0.795 32 P CB 0.761 32.205 31.700 -0.427 0.000 1.101 33 P HA -0.115 nan 4.420 nan 0.000 0.226 33 P C 0.730 178.007 177.300 -0.038 0.000 1.153 33 P CA 1.188 63.964 63.100 -0.540 0.000 0.777 33 P CB -0.399 30.441 31.700 -1.433 0.000 0.794 34 H N 1.081 120.080 119.070 -0.118 0.000 2.964 34 H HA 0.285 4.844 4.556 0.005 0.000 0.328 34 H C -0.454 174.849 175.328 -0.043 0.000 1.030 34 H CA 0.550 56.545 56.048 -0.089 0.000 1.445 34 H CB 0.032 29.714 29.762 -0.135 0.000 1.449 34 H HN 0.023 nan 8.280 nan 0.000 0.581 35 I N 4.239 124.427 120.570 -0.637 0.000 2.828 35 I HA 0.137 4.310 4.170 0.006 0.000 0.295 35 I C -1.388 174.457 176.117 -0.454 0.000 1.459 35 I CA -0.524 60.524 61.300 -0.420 0.000 1.015 35 I CB 2.161 39.901 38.000 -0.433 0.000 1.345 35 I HN 0.628 nan 8.210 nan 0.000 0.449 36 E N 6.965 126.989 120.200 -0.294 0.000 2.158 36 E HA 0.604 4.958 4.350 0.006 0.000 0.271 36 E C -1.321 175.184 176.600 -0.158 0.000 0.911 36 E CA -0.616 55.664 56.400 -0.201 0.000 0.767 36 E CB 2.590 32.215 29.700 -0.125 0.000 1.120 36 E HN 0.353 nan 8.360 nan 0.000 0.405 37 I N 2.731 123.219 120.570 -0.135 0.000 2.447 37 I HA 0.206 4.379 4.170 0.006 0.000 0.287 37 I C -0.493 175.573 176.117 -0.085 0.000 1.023 37 I CA -0.545 60.688 61.300 -0.111 0.000 1.083 37 I CB 1.656 39.592 38.000 -0.107 0.000 1.245 37 I HN 0.311 nan 8.210 nan 0.000 0.434 38 Q N 6.602 126.356 119.800 -0.076 0.000 2.365 38 Q HA 0.661 5.004 4.340 0.006 0.000 0.269 38 Q C -1.122 174.840 176.000 -0.063 0.000 1.061 38 Q CA -0.863 54.902 55.803 -0.064 0.000 0.816 38 Q CB 3.291 31.996 28.738 -0.054 0.000 1.325 38 Q HN 0.539 nan 8.270 nan 0.000 0.446 39 M N 2.863 122.429 119.600 -0.057 0.000 2.363 39 M HA 0.536 5.019 4.480 0.006 0.000 0.343 39 M C -0.868 175.420 176.300 -0.020 0.000 1.165 39 M CA -0.561 54.710 55.300 -0.049 0.000 1.046 39 M CB 1.119 33.677 32.600 -0.070 0.000 1.648 39 M HN 0.393 nan 8.290 nan 0.000 0.452 40 L N 2.230 123.453 121.223 -0.001 0.000 2.381 40 L HA 0.598 4.941 4.340 0.006 0.000 0.268 40 L C -0.490 176.387 176.870 0.011 0.000 0.997 40 L CA -0.776 54.063 54.840 -0.002 0.000 0.818 40 L CB 2.209 44.250 42.059 -0.029 0.000 1.310 40 L HN 0.640 nan 8.230 nan 0.000 0.416 41 K N 3.020 123.391 120.400 -0.047 0.000 2.358 41 K HA 0.307 4.631 4.320 0.006 0.000 0.260 41 K C -0.427 176.079 176.600 -0.157 0.000 0.956 41 K CA -0.471 55.674 56.287 -0.235 0.000 0.834 41 K CB 0.784 33.177 32.500 -0.178 0.000 1.102 41 K HN 0.656 nan 8.250 nan 0.000 0.431 42 N N 3.220 121.821 118.700 -0.165 0.000 2.727 42 N HA -0.224 4.519 4.740 0.006 0.000 0.249 42 N C 0.567 176.067 175.510 -0.016 0.000 1.048 42 N CA 1.573 54.583 53.050 -0.067 0.000 0.714 42 N CB -1.324 37.120 38.487 -0.072 0.000 0.959 42 N HN 1.108 nan 8.380 nan 0.000 0.544 43 G N -1.323 107.479 108.800 0.004 0.000 2.241 43 G HA2 -0.348 3.615 3.960 0.006 0.000 0.244 43 G HA3 -0.348 3.615 3.960 0.006 0.000 0.244 43 G C 0.001 174.899 174.900 -0.003 0.000 0.998 43 G CA 0.674 45.784 45.100 0.017 0.000 0.621 43 G HN 0.650 nan 8.290 nan 0.000 0.519 44 K N 1.000 121.392 120.400 -0.013 0.000 2.182 44 K HA 0.524 4.847 4.320 0.006 0.000 0.262 44 K C 0.337 176.929 176.600 -0.012 0.000 0.957 44 K CA -0.828 55.452 56.287 -0.011 0.000 0.842 44 K CB 0.880 33.374 32.500 -0.010 0.000 1.099 44 K HN 0.106 nan 8.250 nan 0.000 0.438 45 K N 4.444 124.837 120.400 -0.012 0.000 2.491 45 K HA -0.002 4.321 4.320 0.006 0.000 0.279 45 K C -0.375 176.222 176.600 -0.004 0.000 1.026 45 K CA 0.111 56.390 56.287 -0.013 0.000 1.070 45 K CB 0.234 32.724 32.500 -0.017 0.000 0.887 45 K HN 0.513 nan 8.250 nan 0.000 0.481 46 I N 8.504 129.074 120.570 0.000 0.000 2.452 46 I HA 0.037 4.211 4.170 0.006 0.000 0.287 46 I C -0.987 175.127 176.117 -0.006 0.000 1.079 46 I CA -1.653 59.654 61.300 0.012 0.000 1.387 46 I CB 1.169 39.187 38.000 0.029 0.000 1.404 46 I HN 0.683 nan 8.210 nan 0.000 0.522 47 P HA -0.132 nan 4.420 nan 0.000 0.217 47 P C 0.526 177.812 177.300 -0.023 0.000 1.151 47 P CA 1.162 64.255 63.100 -0.011 0.000 0.828 47 P CB 0.281 31.979 31.700 -0.004 0.000 0.788 48 K N 0.606 120.991 120.400 -0.025 0.000 2.724 48 K HA 0.328 4.651 4.320 0.006 0.000 0.198 48 K C -1.000 175.555 176.600 -0.074 0.000 1.099 48 K CA -0.397 55.866 56.287 -0.041 0.000 1.025 48 K CB 0.444 32.927 32.500 -0.027 0.000 1.509 48 K HN -0.180 nan 8.250 nan 0.000 0.564 49 V N 3.285 123.145 119.914 -0.090 0.000 2.461 49 V HA 0.119 4.242 4.120 0.006 0.000 0.275 49 V C 0.286 176.266 176.094 -0.190 0.000 1.047 49 V CA -0.528 61.688 62.300 -0.140 0.000 0.955 49 V CB 1.200 32.955 31.823 -0.113 0.000 0.988 49 V HN 0.462 nan 8.190 nan 0.000 0.471 50 E N 4.163 124.157 120.200 -0.344 0.000 2.354 50 E HA 0.407 4.760 4.350 0.006 0.000 0.269 50 E C -0.550 175.879 176.600 -0.285 0.000 1.036 50 E CA -0.461 55.706 56.400 -0.388 0.000 0.876 50 E CB 1.568 30.826 29.700 -0.736 0.000 1.009 50 E HN 0.478 nan 8.360 nan 0.000 0.416 51 M N 1.753 121.273 119.600 -0.133 0.000 2.165 51 M HA 0.127 4.611 4.480 0.006 0.000 0.283 51 M C -0.548 175.758 176.300 0.010 0.000 0.978 51 M CA -0.396 54.876 55.300 -0.046 0.000 0.948 51 M CB 1.578 34.151 32.600 -0.045 0.000 1.599 51 M HN 0.457 nan 8.290 nan 0.000 0.450 52 S N 2.227 117.967 115.700 0.065 0.000 2.596 52 S HA 0.406 4.879 4.470 0.006 0.000 0.260 52 S C -0.230 174.402 174.600 0.053 0.000 1.336 52 S CA -0.608 57.641 58.200 0.080 0.000 0.993 52 S CB 0.404 63.680 63.200 0.126 0.000 0.923 52 S HN 0.670 nan 8.310 nan 0.000 0.567 53 D N 1.144 121.568 120.400 0.041 0.000 2.339 53 D HA 0.091 4.735 4.640 0.006 0.000 0.245 53 D C 0.388 176.695 176.300 0.011 0.000 1.115 53 D CA -0.151 53.864 54.000 0.025 0.000 0.917 53 D CB 0.477 41.290 40.800 0.021 0.000 1.192 53 D HN 0.750 nan 8.370 nan 0.000 0.428 54 M N 1.356 120.970 119.600 0.024 0.000 2.336 54 M HA -0.035 4.448 4.480 0.006 0.000 0.371 54 M C -0.868 175.432 176.300 -0.000 0.000 1.542 54 M CA 0.896 56.222 55.300 0.042 0.000 0.959 54 M CB -0.010 32.632 32.600 0.070 0.000 2.033 54 M HN 0.112 nan 8.290 nan 0.000 0.472 55 S N 5.033 120.637 115.700 -0.160 0.000 2.632 55 S HA 0.886 5.359 4.470 0.006 0.000 0.289 55 S C -1.115 173.311 174.600 -0.290 0.000 1.115 55 S CA -0.716 57.280 58.200 -0.340 0.000 0.889 55 S CB 1.770 64.553 63.200 -0.696 0.000 1.116 55 S HN 0.706 nan 8.310 nan 0.000 0.486 56 F N -0.746 119.061 119.950 -0.238 0.000 2.599 56 F HA 0.868 5.399 4.527 0.005 0.000 0.311 56 F C -0.343 175.479 175.800 0.037 0.000 1.076 56 F CA -0.827 57.036 58.000 -0.228 0.000 0.937 56 F CB 0.732 39.363 39.000 -0.615 0.000 1.282 56 F HN 0.409 nan 8.300 nan 0.000 0.460 57 S N 0.908 116.781 115.700 0.289 0.000 2.693 57 S HA 0.256 4.730 4.470 0.006 0.000 0.276 57 S C 0.882 175.490 174.600 0.013 0.000 1.192 57 S CA -0.578 57.690 58.200 0.113 0.000 0.994 57 S CB 1.374 64.594 63.200 0.033 0.000 1.012 57 S HN 0.824 nan 8.310 nan 0.000 0.550 58 K N 0.584 120.908 120.400 -0.126 0.000 2.442 58 K HA -0.097 4.227 4.320 0.006 0.000 0.198 58 K C 0.394 176.734 176.600 -0.434 0.000 1.042 58 K CA 1.433 57.552 56.287 -0.280 0.000 0.958 58 K CB -0.364 31.998 32.500 -0.231 0.000 0.766 58 K HN 0.566 nan 8.250 nan 0.000 0.474 59 D N -0.673 119.569 120.400 -0.264 0.000 2.336 59 D HA -0.132 4.512 4.640 0.006 0.000 0.229 59 D C -0.114 176.101 176.300 -0.141 0.000 1.061 59 D CA -0.047 53.814 54.000 -0.232 0.000 0.875 59 D CB -0.481 40.271 40.800 -0.079 0.000 0.904 59 D HN 0.580 nan 8.370 nan 0.000 0.525 60 W N -0.166 121.092 121.300 -0.070 0.000 1.277 60 W HA -0.296 4.366 4.660 0.004 0.000 0.236 60 W C 0.538 176.785 176.519 -0.453 0.000 0.973 60 W CA 0.482 57.644 57.345 -0.305 0.000 0.390 60 W CB -2.238 27.012 29.460 -0.350 0.000 1.977 60 W HN 0.185 nan 8.180 nan 0.000 1.223 61 S N 0.990 116.648 115.700 -0.070 0.000 2.585 61 S HA 0.573 5.046 4.470 0.006 0.000 0.273 61 S C -0.253 174.180 174.600 -0.279 0.000 1.339 61 S CA -0.491 57.631 58.200 -0.130 0.000 1.028 61 S CB 0.821 64.010 63.200 -0.018 0.000 0.906 61 S HN 0.071 nan 8.310 nan 0.000 0.528 62 F N 1.383 121.156 119.950 -0.294 0.000 2.378 62 F HA 0.614 5.144 4.527 0.005 0.000 0.325 62 F C 0.189 175.573 175.800 -0.692 0.000 1.097 62 F CA -0.573 57.099 58.000 -0.547 0.000 1.079 62 F CB 0.990 39.486 39.000 -0.840 0.000 1.240 62 F HN 0.784 nan 8.300 nan 0.000 0.519 63 Y N -0.322 119.866 120.300 -0.187 0.000 2.581 63 Y HA 0.821 5.375 4.550 0.005 0.000 0.337 63 Y C -1.822 174.220 175.900 0.236 0.000 1.108 63 Y CA -1.642 56.471 58.100 0.022 0.000 1.033 63 Y CB 1.338 39.778 38.460 -0.033 0.000 1.318 63 Y HN 0.447 nan 8.280 nan 0.000 0.459 64 I N 3.090 123.924 120.570 0.440 0.000 2.827 64 I HA 0.307 4.481 4.170 0.006 0.000 0.298 64 I C -1.831 174.522 176.117 0.392 0.000 1.235 64 I CA -0.882 60.618 61.300 0.334 0.000 1.021 64 I CB 2.606 40.766 38.000 0.267 0.000 1.259 64 I HN 0.690 nan 8.210 nan 0.000 0.427 65 L N 5.377 126.811 121.223 0.352 0.000 2.298 65 L HA 0.735 5.078 4.340 0.006 0.000 0.284 65 L C -0.137 176.846 176.870 0.188 0.000 1.013 65 L CA -0.079 54.956 54.840 0.325 0.000 0.824 65 L CB 1.196 43.436 42.059 0.302 0.000 1.221 65 L HN 0.660 nan 8.230 nan 0.000 0.418 66 A N 5.113 128.005 122.820 0.120 0.000 2.306 66 A HA 0.770 5.093 4.320 0.006 0.000 0.314 66 A C -0.812 176.786 177.584 0.023 0.000 1.164 66 A CA -0.312 51.738 52.037 0.023 0.000 0.822 66 A CB 0.409 19.394 19.000 -0.026 0.000 1.130 66 A HN 0.929 nan 8.150 nan 0.000 0.496 67 H N -0.532 118.482 119.070 -0.095 0.000 3.017 67 H HA 0.809 5.368 4.556 0.005 0.000 0.346 67 H C -1.620 173.630 175.328 -0.129 0.000 1.286 67 H CA -0.064 55.891 56.048 -0.154 0.000 1.120 67 H CB 1.543 31.213 29.762 -0.153 0.000 1.860 67 H HN 0.759 nan 8.280 nan 0.000 0.542 68 T N 0.290 114.818 114.554 -0.044 0.000 2.840 68 T HA 0.194 4.547 4.350 0.006 0.000 0.317 68 T C -1.350 173.367 174.700 0.028 0.000 1.401 68 T CA -0.742 61.326 62.100 -0.053 0.000 1.028 68 T CB 1.747 70.557 68.868 -0.098 0.000 1.317 68 T HN 0.649 nan 8.240 nan 0.000 0.495 69 E N 2.251 122.495 120.200 0.074 0.000 2.373 69 E HA 0.486 4.839 4.350 0.006 0.000 0.267 69 E C -0.662 176.048 176.600 0.183 0.000 1.032 69 E CA -0.067 56.406 56.400 0.122 0.000 0.889 69 E CB 0.670 30.420 29.700 0.082 0.000 0.984 69 E HN 0.487 nan 8.360 nan 0.000 0.425 70 F N -1.657 118.208 119.950 -0.142 0.000 2.693 70 F HA 0.404 4.935 4.527 0.006 0.000 0.309 70 F C -1.356 174.346 175.800 -0.163 0.000 1.129 70 F CA -1.247 56.639 58.000 -0.189 0.000 0.948 70 F CB 1.202 39.927 39.000 -0.458 0.000 1.315 70 F HN 0.051 nan 8.300 nan 0.000 0.447 71 T N 4.384 118.698 114.554 -0.400 0.000 2.864 71 T HA 0.474 4.828 4.350 0.006 0.000 0.310 71 T C -2.831 171.607 174.700 -0.437 0.000 1.040 71 T CA -1.133 60.690 62.100 -0.462 0.000 0.977 71 T CB 1.233 70.005 68.868 -0.160 0.000 0.976 71 T HN 0.464 nan 8.240 nan 0.000 0.459 72 P HA 0.268 nan 4.420 nan 0.000 0.269 72 P C -0.162 177.174 177.300 0.062 0.000 1.209 72 P CA -0.136 62.859 63.100 -0.174 0.000 0.776 72 P CB 0.670 32.323 31.700 -0.077 0.000 0.876 73 T N -2.514 112.176 114.554 0.226 0.000 2.838 73 T HA 0.285 4.638 4.350 0.006 0.000 0.292 73 T C 1.013 175.819 174.700 0.177 0.000 1.113 73 T CA -0.552 61.644 62.100 0.161 0.000 1.008 73 T CB 1.558 70.510 68.868 0.141 0.000 1.259 73 T HN 0.269 nan 8.240 nan 0.000 0.520 74 E N 0.040 120.308 120.200 0.112 0.000 2.153 74 E HA -0.070 4.284 4.350 0.006 0.000 0.194 74 E C 1.680 178.334 176.600 0.090 0.000 0.988 74 E CA 1.921 58.373 56.400 0.086 0.000 0.811 74 E CB -0.333 29.400 29.700 0.054 0.000 0.746 74 E HN 0.712 nan 8.360 nan 0.000 0.466 75 T N -0.026 114.586 114.554 0.097 0.000 3.018 75 T HA 0.072 4.426 4.350 0.006 0.000 0.246 75 T C -0.304 174.442 174.700 0.078 0.000 1.026 75 T CA -0.141 62.001 62.100 0.070 0.000 1.081 75 T CB 0.174 69.072 68.868 0.050 0.000 0.970 75 T HN 0.074 nan 8.240 nan 0.000 0.475 76 D N 2.909 123.378 120.400 0.117 0.000 2.341 76 D HA 0.291 4.934 4.640 0.006 0.000 0.245 76 D C 0.228 176.596 176.300 0.113 0.000 1.106 76 D CA 0.367 54.403 54.000 0.060 0.000 0.905 76 D CB 1.395 42.224 40.800 0.049 0.000 1.202 76 D HN 0.303 nan 8.370 nan 0.000 0.426 77 T N -0.888 113.651 114.554 -0.025 0.000 2.856 77 T HA 0.594 4.947 4.350 0.006 0.000 0.283 77 T C -0.731 173.936 174.700 -0.056 0.000 1.008 77 T CA -0.746 61.424 62.100 0.118 0.000 0.997 77 T CB 0.829 69.767 68.868 0.118 0.000 0.992 77 T HN 0.181 nan 8.240 nan 0.000 0.454 78 Y N 0.562 121.080 120.300 0.364 0.000 2.562 78 Y HA 0.822 5.375 4.550 0.006 0.000 0.343 78 Y C 0.379 176.421 175.900 0.236 0.000 1.025 78 Y CA -0.802 57.442 58.100 0.241 0.000 1.082 78 Y CB 2.341 40.880 38.460 0.130 0.000 1.264 78 Y HN 1.212 nan 8.280 nan 0.000 0.478 79 A N 0.216 123.161 122.820 0.209 0.000 2.586 79 A HA 0.700 5.023 4.320 0.006 0.000 0.290 79 A C -1.967 175.592 177.584 -0.042 0.000 1.086 79 A CA -0.739 51.304 52.037 0.010 0.000 0.665 79 A CB 1.165 20.009 19.000 -0.261 0.000 1.279 79 A HN 0.844 nan 8.150 nan 0.000 0.423 80 c N 0.602 119.145 118.600 -0.095 0.000 2.609 80 c HA 0.863 5.437 4.570 0.006 0.000 0.313 80 c C -0.526 173.500 174.090 -0.106 0.000 1.175 80 c CA -0.443 55.838 56.329 -0.081 0.000 1.434 80 c CB 0.988 43.469 42.510 -0.048 0.000 2.005 80 c HN 0.920 nan 8.230 nan 0.000 0.471 81 R N 4.759 125.203 120.500 -0.093 0.000 2.439 81 R HA 0.754 5.097 4.340 0.006 0.000 0.310 81 R C -1.885 174.367 176.300 -0.080 0.000 0.955 81 R CA -0.312 55.734 56.100 -0.091 0.000 0.853 81 R CB 1.677 31.926 30.300 -0.085 0.000 1.171 81 R HN 0.642 nan 8.270 nan 0.000 0.449 82 V N 4.825 124.693 119.914 -0.077 0.000 2.448 82 V HA 0.380 4.504 4.120 0.006 0.000 0.295 82 V C -0.301 175.756 176.094 -0.062 0.000 1.025 82 V CA -0.758 61.487 62.300 -0.090 0.000 0.859 82 V CB 1.812 33.566 31.823 -0.115 0.000 0.988 82 V HN 0.651 nan 8.190 nan 0.000 0.431 83 K N 4.206 124.569 120.400 -0.060 0.000 2.244 83 K HA 0.550 4.873 4.320 0.006 0.000 0.260 83 K C -1.218 175.391 176.600 0.016 0.000 0.951 83 K CA -0.554 55.721 56.287 -0.020 0.000 0.826 83 K CB 1.002 33.488 32.500 -0.023 0.000 1.108 83 K HN 0.916 nan 8.250 nan 0.000 0.433 84 H N 2.550 121.578 119.070 -0.069 0.000 3.046 84 H HA 0.100 4.659 4.556 0.005 0.000 0.361 84 H C -0.513 174.815 175.328 -0.001 0.000 1.235 84 H CA -0.429 55.586 56.048 -0.056 0.000 1.146 84 H CB 2.110 31.804 29.762 -0.114 0.000 1.859 84 H HN 0.705 nan 8.280 nan 0.000 0.548 85 D N 1.375 121.514 120.400 -0.435 0.000 2.264 85 D HA -0.130 4.513 4.640 0.006 0.000 0.208 85 D C 1.851 178.144 176.300 -0.011 0.000 0.966 85 D CA 1.479 55.363 54.000 -0.194 0.000 0.864 85 D CB 0.080 40.737 40.800 -0.238 0.000 0.933 85 D HN 0.543 nan 8.370 nan 0.000 0.499 86 S N -0.555 115.258 115.700 0.189 0.000 2.474 86 S HA -0.075 4.398 4.470 0.006 0.000 0.235 86 S C 0.956 175.641 174.600 0.143 0.000 0.997 86 S CA 0.321 58.663 58.200 0.236 0.000 0.949 86 S CB -0.219 63.197 63.200 0.359 0.000 0.766 86 S HN 0.145 nan 8.310 nan 0.000 0.517 87 M N 0.432 120.103 119.600 0.118 0.000 2.321 87 M HA 0.637 5.121 4.480 0.006 0.000 0.315 87 M C 1.007 177.332 176.300 0.042 0.000 1.052 87 M CA -0.382 54.961 55.300 0.071 0.000 0.936 87 M CB 2.004 34.644 32.600 0.067 0.000 1.639 87 M HN 0.045 nan 8.290 nan 0.000 0.433 88 A N 1.828 124.667 122.820 0.031 0.000 1.902 88 A HA -0.019 4.305 4.320 0.006 0.000 0.217 88 A C 0.789 178.382 177.584 0.014 0.000 1.181 88 A CA 1.448 53.496 52.037 0.019 0.000 0.623 88 A CB -0.013 18.997 19.000 0.017 0.000 0.818 88 A HN 0.807 nan 8.150 nan 0.000 0.443 89 E N -0.917 119.293 120.200 0.017 0.000 2.320 89 E HA 0.466 4.819 4.350 0.006 0.000 0.264 89 E C -2.803 173.804 176.600 0.011 0.000 0.923 89 E CA -2.386 54.022 56.400 0.012 0.000 0.796 89 E CB 0.568 30.276 29.700 0.013 0.000 1.262 89 E HN 0.033 nan 8.360 nan 0.000 0.428 90 P HA 0.088 nan 4.420 nan 0.000 0.269 90 P C -0.668 176.626 177.300 -0.009 0.000 1.215 90 P CA 0.029 63.124 63.100 -0.007 0.000 0.780 90 P CB 0.536 32.226 31.700 -0.018 0.000 0.898 91 K N 0.868 121.256 120.400 -0.019 0.000 2.274 91 K HA 0.452 4.775 4.320 0.006 0.000 0.262 91 K C -0.949 175.620 176.600 -0.052 0.000 0.961 91 K CA -0.334 55.940 56.287 -0.021 0.000 0.833 91 K CB 0.720 33.212 32.500 -0.012 0.000 1.102 91 K HN 0.316 nan 8.250 nan 0.000 0.436 92 T N 3.081 117.593 114.554 -0.070 0.000 2.797 92 T HA 0.356 4.710 4.350 0.006 0.000 0.279 92 T C -1.199 173.403 174.700 -0.162 0.000 0.991 92 T CA -0.692 61.310 62.100 -0.163 0.000 0.979 92 T CB 1.272 69.997 68.868 -0.238 0.000 0.943 92 T HN 0.450 nan 8.240 nan 0.000 0.444 93 V N 3.598 123.410 119.914 -0.169 0.000 2.680 93 V HA 0.709 4.833 4.120 0.006 0.000 0.309 93 V C -1.811 174.210 176.094 -0.120 0.000 1.052 93 V CA -0.873 61.381 62.300 -0.078 0.000 0.908 93 V CB 1.411 33.262 31.823 0.047 0.000 1.001 93 V HN 0.801 nan 8.190 nan 0.000 0.431 94 Y N 3.860 124.227 120.300 0.111 0.000 2.323 94 Y HA 0.434 4.987 4.550 0.006 0.000 0.331 94 Y C -0.048 175.980 175.900 0.213 0.000 1.092 94 Y CA -0.029 58.160 58.100 0.148 0.000 1.150 94 Y CB 1.300 39.820 38.460 0.099 0.000 1.200 94 Y HN 0.907 nan 8.280 nan 0.000 0.472 95 W N 5.398 126.836 121.300 0.231 0.000 2.322 95 W HA 0.114 4.778 4.660 0.006 0.000 0.328 95 W C -0.587 176.051 176.519 0.197 0.000 1.395 95 W CA -0.321 57.133 57.345 0.182 0.000 1.267 95 W CB 0.226 29.783 29.460 0.161 0.000 1.259 95 W HN 0.407 nan 8.180 nan 0.000 0.560 96 D N 5.979 126.160 120.400 -0.364 0.000 2.425 96 D HA 0.138 4.781 4.640 0.006 0.000 0.240 96 D C 1.357 177.182 176.300 -0.793 0.000 1.080 96 D CA -0.527 53.178 54.000 -0.493 0.000 0.836 96 D CB 1.140 41.848 40.800 -0.153 0.000 1.125 96 D HN 0.664 nan 8.370 nan 0.000 0.525 97 R N 2.360 122.238 120.500 -1.036 0.000 2.189 97 R HA -0.043 4.300 4.340 0.006 0.000 0.223 97 R C -0.123 176.082 176.300 -0.158 0.000 1.092 97 R CA 0.916 56.621 56.100 -0.657 0.000 0.989 97 R CB 0.091 30.054 30.300 -0.561 0.000 0.876 97 R HN 0.156 nan 8.270 nan 0.000 0.457 98 D N 1.152 121.460 120.400 -0.153 0.000 2.325 98 D HA 0.036 4.679 4.640 0.006 0.000 0.225 98 D C 0.499 176.790 176.300 -0.016 0.000 1.096 98 D CA 0.447 54.416 54.000 -0.052 0.000 0.844 98 D CB 0.581 41.347 40.800 -0.055 0.000 0.925 98 D HN 0.236 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.601 119.600 0.002 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 32.615 32.600 0.025 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411