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 1s7x_1_K 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 0.000 176.139 176.117 0.036 0.000 1.063 1 I CA 0.000 61.290 61.300 -0.016 0.000 1.566 1 I CB 0.000 37.994 38.000 -0.011 0.000 1.214 2 Q N 2.976 122.839 119.800 0.105 0.000 2.286 2 Q HA 0.384 4.724 4.340 0.000 0.000 0.257 2 Q C -1.291 174.818 176.000 0.181 0.000 0.941 2 Q CA -0.413 55.511 55.803 0.202 0.000 0.912 2 Q CB 1.027 29.875 28.738 0.183 0.000 1.192 2 Q HN 0.257 nan 8.270 nan 0.000 0.410 3 K N 1.954 122.508 120.400 0.257 0.000 2.307 3 K HA 0.231 4.551 4.320 0.000 0.000 0.263 3 K C -0.256 176.441 176.600 0.160 0.000 0.973 3 K CA -0.423 55.976 56.287 0.187 0.000 0.846 3 K CB 1.516 34.133 32.500 0.194 0.000 1.100 3 K HN 0.622 nan 8.250 nan 0.000 0.438 4 T N 0.891 115.502 114.554 0.095 0.000 2.832 4 T HA 0.274 4.624 4.350 0.000 0.000 0.296 4 T C -2.193 172.502 174.700 -0.008 0.000 0.968 4 T CA -1.845 60.272 62.100 0.028 0.000 1.107 4 T CB 0.545 69.440 68.868 0.046 0.000 0.916 4 T HN 0.240 nan 8.240 nan 0.000 0.517 5 P HA 0.115 nan 4.420 nan 0.000 0.267 5 P C -0.420 176.875 177.300 -0.008 0.000 1.209 5 P CA -0.147 62.926 63.100 -0.046 0.000 0.763 5 P CB 0.469 31.994 31.700 -0.293 0.000 0.816 6 Q N 2.845 122.666 119.800 0.035 0.000 2.261 6 Q HA 0.476 4.816 4.340 0.000 0.000 0.252 6 Q C 0.053 176.052 176.000 -0.002 0.000 0.915 6 Q CA -0.260 55.549 55.803 0.011 0.000 0.915 6 Q CB 1.349 30.089 28.738 0.004 0.000 1.204 6 Q HN 0.480 nan 8.270 nan 0.000 0.421 7 I N 1.745 122.323 120.570 0.014 0.000 2.533 7 I HA 0.283 4.454 4.170 0.000 0.000 0.290 7 I C -0.339 175.833 176.117 0.092 0.000 1.056 7 I CA -0.522 60.800 61.300 0.037 0.000 1.057 7 I CB 1.968 39.977 38.000 0.014 0.000 1.240 7 I HN 0.281 nan 8.210 nan 0.000 0.423 8 Q N 5.126 125.031 119.800 0.175 0.000 2.304 8 Q HA 0.611 4.951 4.340 0.000 0.000 0.270 8 Q C -1.454 174.780 176.000 0.389 0.000 1.035 8 Q CA -0.822 55.145 55.803 0.272 0.000 0.781 8 Q CB 3.579 32.486 28.738 0.283 0.000 1.261 8 Q HN 0.397 nan 8.270 nan 0.000 0.444 9 V N 3.900 124.028 119.914 0.357 0.000 2.409 9 V HA 0.576 4.696 4.120 0.000 0.000 0.291 9 V C -1.117 175.252 176.094 0.459 0.000 1.020 9 V CA -0.690 61.773 62.300 0.272 0.000 0.848 9 V CB 0.329 32.261 31.823 0.182 0.000 0.990 9 V HN 0.718 nan 8.190 nan 0.000 0.430 10 Y N 1.814 122.173 120.300 0.098 0.000 2.592 10 Y HA 0.750 5.300 4.550 0.000 0.000 0.334 10 Y C -0.227 175.663 175.900 -0.017 0.000 1.136 10 Y CA -1.375 56.838 58.100 0.189 0.000 1.042 10 Y CB 0.987 39.553 38.460 0.177 0.000 1.325 10 Y HN 0.545 nan 8.280 nan 0.000 0.457 11 S N 1.989 117.781 115.700 0.153 0.000 2.586 11 S HA 0.344 4.814 4.470 0.000 0.000 0.274 11 S C 0.955 175.585 174.600 0.050 0.000 1.281 11 S CA -0.428 57.775 58.200 0.005 0.000 1.035 11 S CB 1.896 65.233 63.200 0.227 0.000 0.962 11 S HN 1.047 nan 8.310 nan 0.000 0.512 12 R N 1.119 121.555 120.500 -0.107 0.000 2.081 12 R HA -0.072 4.268 4.340 0.000 0.000 0.235 12 R C 0.188 176.349 176.300 -0.232 0.000 1.131 12 R CA 1.179 57.152 56.100 -0.211 0.000 0.960 12 R CB -0.174 29.880 30.300 -0.410 0.000 0.856 12 R HN 0.792 nan 8.270 nan 0.000 0.436 13 H N -0.418 118.694 119.070 0.070 0.000 2.615 13 H HA 0.353 4.909 4.556 0.000 0.000 0.346 13 H C -2.289 173.107 175.328 0.113 0.000 1.200 13 H CA -2.828 53.261 56.048 0.069 0.000 1.264 13 H CB 0.954 30.735 29.762 0.031 0.000 1.699 13 H HN 0.033 nan 8.280 nan 0.000 0.567 14 P HA 0.048 nan 4.420 nan 0.000 0.267 14 P C -2.359 175.058 177.300 0.195 0.000 1.209 14 P CA -0.882 62.332 63.100 0.190 0.000 0.763 14 P CB -0.173 31.604 31.700 0.128 0.000 0.816 15 P HA 0.235 nan 4.420 nan 0.000 0.281 15 P C -0.649 176.752 177.300 0.167 0.000 1.252 15 P CA 0.107 63.376 63.100 0.282 0.000 0.778 15 P CB 1.177 33.201 31.700 0.540 0.000 0.895 16 E N 2.045 122.308 120.200 0.105 0.000 2.290 16 E HA 0.233 4.583 4.350 0.000 0.000 0.274 16 E C -0.539 176.081 176.600 0.034 0.000 0.889 16 E CA -0.860 55.575 56.400 0.059 0.000 0.760 16 E CB 1.436 31.152 29.700 0.026 0.000 1.206 16 E HN 0.397 nan 8.360 nan 0.000 0.419 17 N N 0.741 119.470 118.700 0.049 0.000 2.454 17 N HA 0.098 4.838 4.740 0.000 0.000 0.254 17 N C 0.977 176.491 175.510 0.007 0.000 1.228 17 N CA 1.326 54.401 53.050 0.041 0.000 0.900 17 N CB 1.091 39.614 38.487 0.060 0.000 1.089 17 N HN 0.897 nan 8.380 nan 0.000 0.449 18 G N 0.653 109.449 108.800 -0.008 0.000 2.162 18 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 18 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 18 G C 0.101 174.973 174.900 -0.046 0.000 0.976 18 G CA 0.243 45.331 45.100 -0.019 0.000 0.655 18 G HN 0.560 nan 8.290 nan 0.000 0.533 19 K N 0.801 121.154 120.400 -0.078 0.000 2.463 19 K HA 0.448 4.768 4.320 0.000 0.000 0.255 19 K C -2.736 173.774 176.600 -0.151 0.000 0.942 19 K CA -2.133 54.100 56.287 -0.089 0.000 0.814 19 K CB 2.449 34.912 32.500 -0.062 0.000 1.122 19 K HN -0.059 nan 8.250 nan 0.000 0.425 20 P HA 0.042 nan 4.420 nan 0.000 0.265 20 P C -0.833 176.387 177.300 -0.134 0.000 1.193 20 P CA -0.000 63.013 63.100 -0.146 0.000 0.765 20 P CB 0.550 32.204 31.700 -0.076 0.000 0.823 21 N N 1.922 120.507 118.700 -0.192 0.000 2.972 21 N HA 0.479 5.219 4.740 0.000 0.000 0.262 21 N C -1.624 173.913 175.510 0.046 0.000 1.478 21 N CA -0.521 52.484 53.050 -0.075 0.000 0.841 21 N CB 1.607 39.948 38.487 -0.244 0.000 1.512 21 N HN 0.121 nan 8.380 nan 0.000 0.548 22 I N 2.149 122.783 120.570 0.106 0.000 2.436 22 I HA 0.307 4.477 4.170 0.000 0.000 0.289 22 I C -0.653 175.454 176.117 -0.017 0.000 1.010 22 I CA -0.809 60.541 61.300 0.083 0.000 1.098 22 I CB 1.984 39.980 38.000 -0.006 0.000 1.266 22 I HN 0.337 nan 8.210 nan 0.000 0.434 23 L N 7.679 128.787 121.223 -0.193 0.000 2.275 23 L HA 0.438 4.778 4.340 0.000 0.000 0.288 23 L C -0.327 176.269 176.870 -0.457 0.000 1.046 23 L CA 0.041 54.517 54.840 -0.608 0.000 0.805 23 L CB 0.616 41.921 42.059 -1.256 0.000 1.193 23 L HN 0.457 nan 8.230 nan 0.000 0.426 24 N N 3.351 121.701 118.700 -0.584 0.000 2.443 24 N HA 0.325 5.066 4.740 0.000 0.000 0.295 24 N C -1.259 173.997 175.510 -0.422 0.000 1.076 24 N CA -0.311 52.408 53.050 -0.553 0.000 0.919 24 N CB 1.756 39.634 38.487 -1.016 0.000 1.176 24 N HN 0.592 nan 8.380 nan 0.000 0.487 25 c N 4.068 122.571 118.600 -0.162 0.000 2.291 25 c HA 0.398 4.969 4.570 0.000 0.000 0.322 25 c C -0.918 173.280 174.090 0.180 0.000 1.205 25 c CA -0.711 55.619 56.329 0.002 0.000 1.495 25 c CB -1.474 41.022 42.510 -0.024 0.000 2.127 25 c HN 0.615 nan 8.230 nan 0.000 0.452 26 Y N 5.787 126.180 120.300 0.155 0.000 2.353 26 Y HA 0.653 5.204 4.550 0.000 0.000 0.340 26 Y C -0.617 175.403 175.900 0.200 0.000 0.972 26 Y CA -0.707 57.526 58.100 0.221 0.000 1.157 26 Y CB 1.235 39.903 38.460 0.346 0.000 1.157 26 Y HN 0.498 nan 8.280 nan 0.000 0.495 27 V N 6.594 126.527 119.914 0.032 0.000 2.407 27 V HA 0.546 4.666 4.120 0.000 0.000 0.291 27 V C -0.175 175.989 176.094 0.117 0.000 1.018 27 V CA -0.467 61.854 62.300 0.035 0.000 0.842 27 V CB 1.386 33.241 31.823 0.053 0.000 0.996 27 V HN 0.871 nan 8.190 nan 0.000 0.426 28 T N 1.035 115.602 114.554 0.021 0.000 2.907 28 T HA 0.660 5.010 4.350 0.000 0.000 0.290 28 T C -0.089 174.691 174.700 0.134 0.000 1.066 28 T CA -0.609 61.490 62.100 -0.002 0.000 1.012 28 T CB 1.921 70.615 68.868 -0.290 0.000 1.184 28 T HN 0.455 nan 8.240 nan 0.000 0.522 29 Q N -0.650 119.167 119.800 0.029 0.000 2.503 29 Q HA -0.125 4.215 4.340 0.000 0.000 0.267 29 Q C -0.709 175.372 176.000 0.135 0.000 1.030 29 Q CA 1.008 56.844 55.803 0.055 0.000 1.041 29 Q CB -2.261 26.507 28.738 0.050 0.000 1.406 29 Q HN 0.725 nan 8.270 nan 0.000 0.524 30 F N -2.045 117.975 119.950 0.116 0.000 2.507 30 F HA 0.851 5.379 4.527 0.000 0.000 0.327 30 F C -0.119 175.867 175.800 0.310 0.000 1.068 30 F CA -1.110 56.924 58.000 0.058 0.000 0.965 30 F CB 1.442 40.307 39.000 -0.225 0.000 1.192 30 F HN 0.069 nan 8.300 nan 0.000 0.476 31 H N 1.175 120.508 119.070 0.440 0.000 3.085 31 H HA 0.433 4.990 4.556 0.000 0.000 0.356 31 H C -3.007 172.588 175.328 0.445 0.000 1.178 31 H CA -1.861 54.440 56.048 0.422 0.000 1.214 31 H CB 2.834 32.772 29.762 0.292 0.000 1.881 31 H HN 0.491 nan 8.280 nan 0.000 0.538 32 P HA 0.124 nan 4.420 nan 0.000 0.277 32 P C -2.302 174.915 177.300 -0.139 0.000 1.276 32 P CA -1.398 61.498 63.100 -0.341 0.000 0.788 32 P CB 0.496 32.079 31.700 -0.196 0.000 1.114 33 P HA -0.088 nan 4.420 nan 0.000 0.229 33 P C 0.620 177.902 177.300 -0.029 0.000 1.160 33 P CA 1.042 63.823 63.100 -0.532 0.000 0.777 33 P CB -0.355 30.540 31.700 -1.342 0.000 0.814 34 H N 0.714 119.706 119.070 -0.131 0.000 3.046 34 H HA 0.269 4.825 4.556 0.000 0.000 0.303 34 H C -0.450 174.849 175.328 -0.048 0.000 1.002 34 H CA 0.325 56.320 56.048 -0.089 0.000 1.460 34 H CB 0.020 29.710 29.762 -0.120 0.000 1.493 34 H HN 0.041 nan 8.280 nan 0.000 0.559 35 I N 4.153 124.451 120.570 -0.454 0.000 3.004 35 I HA 0.202 4.372 4.170 0.000 0.000 0.305 35 I C -1.359 174.516 176.117 -0.403 0.000 1.312 35 I CA -0.654 60.413 61.300 -0.387 0.000 0.992 35 I CB 2.590 40.343 38.000 -0.412 0.000 1.282 35 I HN 0.636 nan 8.210 nan 0.000 0.449 36 E N 6.068 126.089 120.200 -0.297 0.000 2.244 36 E HA 0.551 4.901 4.350 0.000 0.000 0.260 36 E C -1.461 175.046 176.600 -0.156 0.000 0.884 36 E CA -0.428 55.847 56.400 -0.207 0.000 0.777 36 E CB 2.475 32.069 29.700 -0.176 0.000 1.197 36 E HN 0.340 nan 8.360 nan 0.000 0.416 37 I N 2.808 123.303 120.570 -0.126 0.000 2.530 37 I HA 0.366 4.536 4.170 0.000 0.000 0.297 37 I C -0.491 175.578 176.117 -0.080 0.000 1.011 37 I CA -0.763 60.475 61.300 -0.103 0.000 1.107 37 I CB 1.824 39.771 38.000 -0.089 0.000 1.285 37 I HN 0.459 nan 8.210 nan 0.000 0.436 38 Q N 6.188 125.942 119.800 -0.076 0.000 2.352 38 Q HA 0.534 4.874 4.340 0.000 0.000 0.270 38 Q C -2.163 173.797 176.000 -0.067 0.000 1.006 38 Q CA -0.901 54.863 55.803 -0.065 0.000 0.880 38 Q CB 2.299 31.003 28.738 -0.057 0.000 1.392 38 Q HN 0.613 nan 8.270 nan 0.000 0.401 39 M N 3.759 123.322 119.600 -0.062 0.000 2.238 39 M HA 0.484 4.964 4.480 0.000 0.000 0.350 39 M C -0.917 175.366 176.300 -0.027 0.000 1.138 39 M CA -0.631 54.634 55.300 -0.058 0.000 1.040 39 M CB 1.327 33.879 32.600 -0.079 0.000 1.639 39 M HN 0.562 nan 8.290 nan 0.000 0.451 40 L N 3.018 124.229 121.223 -0.020 0.000 2.325 40 L HA 0.579 4.919 4.340 0.000 0.000 0.278 40 L C -0.147 176.721 176.870 -0.003 0.000 1.023 40 L CA -0.703 54.128 54.840 -0.014 0.000 0.811 40 L CB 1.457 43.495 42.059 -0.035 0.000 1.249 40 L HN 0.615 nan 8.230 nan 0.000 0.431 41 K N 3.378 123.740 120.400 -0.063 0.000 2.425 41 K HA 0.254 4.574 4.320 0.000 0.000 0.259 41 K C -0.437 176.047 176.600 -0.195 0.000 0.978 41 K CA -0.462 55.656 56.287 -0.281 0.000 0.883 41 K CB 0.630 33.004 32.500 -0.211 0.000 1.110 41 K HN 0.691 nan 8.250 nan 0.000 0.436 42 N N 3.195 121.778 118.700 -0.195 0.000 2.721 42 N HA -0.218 4.522 4.740 0.000 0.000 0.249 42 N C 0.522 176.022 175.510 -0.017 0.000 1.072 42 N CA 1.479 54.482 53.050 -0.078 0.000 0.710 42 N CB -1.305 37.132 38.487 -0.085 0.000 0.993 42 N HN 1.105 nan 8.380 nan 0.000 0.547 43 G N -1.183 107.623 108.800 0.009 0.000 2.176 43 G HA2 -0.339 3.622 3.960 0.000 0.000 0.253 43 G HA3 -0.339 3.622 3.960 0.000 0.000 0.253 43 G C -0.044 174.857 174.900 0.002 0.000 0.979 43 G CA 0.765 45.880 45.100 0.026 0.000 0.641 43 G HN 0.608 nan 8.290 nan 0.000 0.530 44 K N 0.492 120.884 120.400 -0.013 0.000 2.259 44 K HA 0.502 4.822 4.320 0.000 0.000 0.252 44 K C 0.178 176.769 176.600 -0.014 0.000 0.936 44 K CA -0.902 55.378 56.287 -0.012 0.000 0.810 44 K CB 1.085 33.578 32.500 -0.011 0.000 1.143 44 K HN 0.075 nan 8.250 nan 0.000 0.427 45 K N 3.960 124.353 120.400 -0.012 0.000 2.472 45 K HA 0.045 4.366 4.320 0.000 0.000 0.280 45 K C -0.338 176.258 176.600 -0.006 0.000 1.028 45 K CA 0.091 56.370 56.287 -0.014 0.000 1.045 45 K CB 0.275 32.766 32.500 -0.016 0.000 0.902 45 K HN 0.490 nan 8.250 nan 0.000 0.478 46 I N 8.385 128.953 120.570 -0.004 0.000 2.396 46 I HA 0.047 4.217 4.170 0.000 0.000 0.289 46 I C -1.006 175.105 176.117 -0.010 0.000 1.056 46 I CA -1.694 59.610 61.300 0.007 0.000 1.365 46 I CB 1.192 39.203 38.000 0.019 0.000 1.407 46 I HN 0.668 nan 8.210 nan 0.000 0.509 47 P HA -0.110 nan 4.420 nan 0.000 0.215 47 P C 0.292 177.577 177.300 -0.025 0.000 1.157 47 P CA 1.128 64.220 63.100 -0.013 0.000 0.859 47 P CB 0.269 31.965 31.700 -0.006 0.000 0.786 48 K N 0.615 121.000 120.400 -0.025 0.000 2.206 48 K HA 0.389 4.709 4.320 0.000 0.000 0.268 48 K C -1.124 175.430 176.600 -0.077 0.000 1.111 48 K CA -0.268 55.993 56.287 -0.043 0.000 0.955 48 K CB 0.480 32.962 32.500 -0.030 0.000 1.406 48 K HN -0.151 nan 8.250 nan 0.000 0.427 49 V N 4.496 124.352 119.914 -0.096 0.000 2.380 49 V HA 0.130 4.250 4.120 0.000 0.000 0.286 49 V C -0.323 175.666 176.094 -0.176 0.000 1.015 49 V CA -0.974 61.243 62.300 -0.139 0.000 0.834 49 V CB 1.410 33.173 31.823 -0.100 0.000 1.009 49 V HN 0.595 nan 8.190 nan 0.000 0.428 50 E N 4.049 124.057 120.200 -0.319 0.000 2.373 50 E HA 0.390 4.740 4.350 0.000 0.000 0.267 50 E C -0.513 175.966 176.600 -0.203 0.000 1.032 50 E CA -0.285 55.913 56.400 -0.337 0.000 0.889 50 E CB 1.613 30.902 29.700 -0.684 0.000 0.984 50 E HN 0.490 nan 8.360 nan 0.000 0.425 51 M N 1.785 121.347 119.600 -0.065 0.000 2.213 51 M HA 0.134 4.614 4.480 0.000 0.000 0.286 51 M C -0.531 175.805 176.300 0.060 0.000 1.008 51 M CA -0.368 54.939 55.300 0.012 0.000 0.937 51 M CB 1.710 34.309 32.600 -0.002 0.000 1.600 51 M HN 0.457 nan 8.290 nan 0.000 0.450 52 S N 2.310 118.075 115.700 0.108 0.000 2.624 52 S HA 0.462 4.932 4.470 0.000 0.000 0.263 52 S C -0.268 174.380 174.600 0.081 0.000 1.287 52 S CA -0.678 57.587 58.200 0.107 0.000 0.990 52 S CB 0.482 63.768 63.200 0.143 0.000 0.950 52 S HN 0.683 nan 8.310 nan 0.000 0.561 53 D N 1.251 121.688 120.400 0.061 0.000 2.344 53 D HA 0.249 4.889 4.640 0.000 0.000 0.244 53 D C 0.342 176.663 176.300 0.034 0.000 1.134 53 D CA -0.090 53.937 54.000 0.045 0.000 0.930 53 D CB 0.551 41.370 40.800 0.031 0.000 1.175 53 D HN 0.768 nan 8.370 nan 0.000 0.437 54 M N -0.316 119.313 119.600 0.048 0.000 2.217 54 M HA 0.324 4.804 4.480 0.000 0.000 0.352 54 M C -0.434 175.867 176.300 0.001 0.000 1.376 54 M CA 0.424 55.762 55.300 0.063 0.000 1.107 54 M CB 0.544 33.213 32.600 0.116 0.000 1.723 54 M HN -0.083 nan 8.290 nan 0.000 0.461 55 S N 2.877 118.455 115.700 -0.204 0.000 2.671 55 S HA 0.922 5.392 4.470 0.000 0.000 0.299 55 S C -0.928 173.438 174.600 -0.390 0.000 1.116 55 S CA -0.868 57.104 58.200 -0.380 0.000 0.912 55 S CB 1.442 64.263 63.200 -0.632 0.000 1.130 55 S HN 0.725 nan 8.310 nan 0.000 0.501 56 F N -0.880 118.863 119.950 -0.345 0.000 2.588 56 F HA 0.871 5.398 4.527 0.000 0.000 0.314 56 F C -0.280 175.498 175.800 -0.037 0.000 1.069 56 F CA -0.892 56.901 58.000 -0.346 0.000 0.931 56 F CB 0.672 39.225 39.000 -0.744 0.000 1.260 56 F HN 0.426 nan 8.300 nan 0.000 0.465 57 S N 1.164 117.031 115.700 0.278 0.000 2.713 57 S HA 0.250 4.720 4.470 0.000 0.000 0.277 57 S C 1.046 175.657 174.600 0.018 0.000 1.168 57 S CA -0.620 57.664 58.200 0.140 0.000 0.994 57 S CB 1.162 64.410 63.200 0.080 0.000 1.054 57 S HN 0.830 nan 8.310 nan 0.000 0.555 58 K N 0.680 121.004 120.400 -0.125 0.000 2.362 58 K HA -0.118 4.202 4.320 0.000 0.000 0.200 58 K C 0.208 176.514 176.600 -0.489 0.000 1.046 58 K CA 1.626 57.730 56.287 -0.306 0.000 0.952 58 K CB -0.495 31.868 32.500 -0.228 0.000 0.753 58 K HN 0.642 nan 8.250 nan 0.000 0.466 59 D N -1.183 119.048 120.400 -0.282 0.000 2.328 59 D HA -0.096 4.544 4.640 0.000 0.000 0.226 59 D C -0.025 176.224 176.300 -0.085 0.000 1.066 59 D CA -0.084 53.786 54.000 -0.217 0.000 0.861 59 D CB -0.416 40.348 40.800 -0.059 0.000 0.912 59 D HN 0.524 nan 8.370 nan 0.000 0.521 60 W N -0.282 120.995 121.300 -0.039 0.000 1.273 60 W HA -0.285 4.375 4.660 0.000 0.000 0.240 60 W C 0.316 176.611 176.519 -0.373 0.000 0.987 60 W CA 0.390 57.593 57.345 -0.236 0.000 0.393 60 W CB -2.200 27.122 29.460 -0.231 0.000 1.994 60 W HN 0.174 nan 8.180 nan 0.000 1.170 61 S N 0.695 116.388 115.700 -0.012 0.000 2.601 61 S HA 0.692 5.162 4.470 0.000 0.000 0.271 61 S C -0.351 174.116 174.600 -0.222 0.000 1.305 61 S CA -0.598 57.564 58.200 -0.063 0.000 1.022 61 S CB 1.101 64.319 63.200 0.030 0.000 0.940 61 S HN 0.065 nan 8.310 nan 0.000 0.525 62 F N 1.179 120.976 119.950 -0.256 0.000 2.403 62 F HA 0.659 5.186 4.527 0.000 0.000 0.326 62 F C 0.128 175.564 175.800 -0.606 0.000 1.081 62 F CA -0.597 57.115 58.000 -0.480 0.000 1.041 62 F CB 1.166 39.693 39.000 -0.787 0.000 1.234 62 F HN 0.808 nan 8.300 nan 0.000 0.503 63 Y N -0.593 119.622 120.300 -0.141 0.000 2.638 63 Y HA 0.826 5.376 4.550 0.000 0.000 0.335 63 Y C -1.846 174.219 175.900 0.274 0.000 1.155 63 Y CA -1.673 56.460 58.100 0.055 0.000 1.046 63 Y CB 1.487 39.972 38.460 0.042 0.000 1.303 63 Y HN 0.477 nan 8.280 nan 0.000 0.460 64 I N 2.687 123.583 120.570 0.542 0.000 2.753 64 I HA 0.254 4.424 4.170 0.000 0.000 0.291 64 I C -1.999 174.399 176.117 0.469 0.000 1.425 64 I CA -0.689 60.859 61.300 0.413 0.000 1.039 64 I CB 2.522 40.723 38.000 0.335 0.000 1.349 64 I HN 0.709 nan 8.210 nan 0.000 0.430 65 L N 6.569 128.028 121.223 0.392 0.000 2.298 65 L HA 0.783 5.123 4.340 0.000 0.000 0.284 65 L C -0.260 176.742 176.870 0.220 0.000 1.013 65 L CA -0.024 55.015 54.840 0.331 0.000 0.824 65 L CB 1.281 43.483 42.059 0.238 0.000 1.221 65 L HN 0.630 nan 8.230 nan 0.000 0.418 66 A N 5.128 128.042 122.820 0.157 0.000 2.305 66 A HA 0.758 5.079 4.320 0.000 0.000 0.322 66 A C -0.917 176.705 177.584 0.063 0.000 1.187 66 A CA -0.384 51.696 52.037 0.072 0.000 0.825 66 A CB 0.353 19.357 19.000 0.007 0.000 1.164 66 A HN 0.909 nan 8.150 nan 0.000 0.498 67 H N -0.164 118.855 119.070 -0.085 0.000 3.016 67 H HA 0.821 5.378 4.556 0.000 0.000 0.362 67 H C -1.659 173.600 175.328 -0.114 0.000 1.233 67 H CA -0.370 55.595 56.048 -0.137 0.000 1.124 67 H CB 1.667 31.346 29.762 -0.138 0.000 1.850 67 H HN 0.600 nan 8.280 nan 0.000 0.549 68 T N 0.589 115.070 114.554 -0.121 0.000 2.923 68 T HA 0.233 4.583 4.350 0.000 0.000 0.311 68 T C -1.076 173.617 174.700 -0.012 0.000 1.183 68 T CA -0.632 61.393 62.100 -0.126 0.000 1.020 68 T CB 1.909 70.694 68.868 -0.139 0.000 1.165 68 T HN 0.685 nan 8.240 nan 0.000 0.482 69 E N 1.893 122.112 120.200 0.032 0.000 2.373 69 E HA 0.540 4.890 4.350 0.000 0.000 0.267 69 E C -0.764 175.934 176.600 0.164 0.000 1.032 69 E CA -0.157 56.297 56.400 0.090 0.000 0.889 69 E CB 0.610 30.343 29.700 0.055 0.000 0.984 69 E HN 0.447 nan 8.360 nan 0.000 0.425 70 F N -1.067 118.806 119.950 -0.129 0.000 2.719 70 F HA 0.414 4.941 4.527 0.000 0.000 0.309 70 F C -1.462 174.277 175.800 -0.102 0.000 1.138 70 F CA -0.937 56.977 58.000 -0.143 0.000 0.943 70 F CB 1.334 40.126 39.000 -0.348 0.000 1.304 70 F HN 0.106 nan 8.300 nan 0.000 0.445 71 T N 4.144 118.462 114.554 -0.394 0.000 2.934 71 T HA 0.471 4.821 4.350 0.000 0.000 0.328 71 T C -2.861 171.658 174.700 -0.303 0.000 1.068 71 T CA -1.185 60.654 62.100 -0.435 0.000 1.018 71 T CB 1.190 69.967 68.868 -0.150 0.000 1.009 71 T HN 0.429 nan 8.240 nan 0.000 0.471 72 P HA 0.247 nan 4.420 nan 0.000 0.269 72 P C -0.182 177.215 177.300 0.161 0.000 1.209 72 P CA -0.173 62.975 63.100 0.080 0.000 0.776 72 P CB 0.422 32.245 31.700 0.205 0.000 0.876 73 T N -2.204 112.520 114.554 0.283 0.000 2.907 73 T HA 0.327 4.677 4.350 0.000 0.000 0.292 73 T C 1.017 175.833 174.700 0.193 0.000 1.043 73 T CA -0.694 61.518 62.100 0.186 0.000 1.003 73 T CB 1.439 70.399 68.868 0.153 0.000 1.084 73 T HN 0.149 nan 8.240 nan 0.000 0.483 74 E N 0.622 120.897 120.200 0.124 0.000 2.172 74 E HA -0.222 4.128 4.350 0.000 0.000 0.213 74 E C 1.885 178.544 176.600 0.099 0.000 1.051 74 E CA 2.488 58.945 56.400 0.094 0.000 0.860 74 E CB -0.395 29.342 29.700 0.061 0.000 0.755 74 E HN 0.789 nan 8.360 nan 0.000 0.462 75 T N -0.543 114.071 114.554 0.099 0.000 3.034 75 T HA -0.011 4.339 4.350 0.000 0.000 0.248 75 T C -0.101 174.646 174.700 0.079 0.000 1.040 75 T CA -0.213 61.930 62.100 0.071 0.000 1.107 75 T CB 0.041 68.937 68.868 0.047 0.000 0.932 75 T HN -0.021 nan 8.240 nan 0.000 0.474 76 D N 3.294 123.764 120.400 0.116 0.000 2.458 76 D HA 0.159 4.799 4.640 0.000 0.000 0.243 76 D C 0.427 176.798 176.300 0.119 0.000 1.146 76 D CA 0.533 54.569 54.000 0.059 0.000 0.877 76 D CB 1.316 42.177 40.800 0.102 0.000 1.176 76 D HN 0.481 nan 8.370 nan 0.000 0.461 77 T N -0.154 114.391 114.554 -0.015 0.000 2.940 77 T HA 0.641 4.991 4.350 0.000 0.000 0.288 77 T C -0.702 173.966 174.700 -0.053 0.000 1.033 77 T CA -0.746 61.437 62.100 0.138 0.000 1.033 77 T CB 1.069 70.017 68.868 0.133 0.000 1.079 77 T HN 0.222 nan 8.240 nan 0.000 0.496 78 Y N -0.243 120.237 120.300 0.300 0.000 2.457 78 Y HA 0.695 5.245 4.550 0.000 0.000 0.343 78 Y C 0.174 176.149 175.900 0.125 0.000 0.994 78 Y CA -0.965 57.216 58.100 0.136 0.000 1.031 78 Y CB 2.292 40.712 38.460 -0.066 0.000 1.246 78 Y HN 1.180 nan 8.280 nan 0.000 0.449 79 A N 0.988 123.861 122.820 0.088 0.000 2.435 79 A HA 0.812 5.132 4.320 0.000 0.000 0.296 79 A C -1.529 175.986 177.584 -0.116 0.000 1.147 79 A CA -0.763 51.180 52.037 -0.157 0.000 0.775 79 A CB 1.436 20.108 19.000 -0.546 0.000 1.340 79 A HN 0.846 nan 8.150 nan 0.000 0.427 80 c N 0.495 119.005 118.600 -0.151 0.000 2.396 80 c HA 0.785 5.355 4.570 0.000 0.000 0.321 80 c C -0.186 173.827 174.090 -0.129 0.000 1.233 80 c CA -0.526 55.737 56.329 -0.110 0.000 1.440 80 c CB 0.323 42.792 42.510 -0.069 0.000 2.110 80 c HN 0.865 nan 8.230 nan 0.000 0.473 81 R N 5.038 125.472 120.500 -0.111 0.000 2.288 81 R HA 0.688 5.028 4.340 0.000 0.000 0.326 81 R C -1.505 174.740 176.300 -0.093 0.000 0.959 81 R CA -0.288 55.750 56.100 -0.104 0.000 0.834 81 R CB 1.122 31.367 30.300 -0.091 0.000 1.157 81 R HN 0.663 nan 8.270 nan 0.000 0.470 82 V N 4.929 124.787 119.914 -0.093 0.000 2.398 82 V HA 0.357 4.477 4.120 0.000 0.000 0.286 82 V C -0.034 176.008 176.094 -0.086 0.000 1.026 82 V CA -0.663 61.571 62.300 -0.111 0.000 0.868 82 V CB 1.619 33.364 31.823 -0.130 0.000 0.982 82 V HN 0.628 nan 8.190 nan 0.000 0.443 83 K N 4.138 124.481 120.400 -0.095 0.000 2.358 83 K HA 0.487 4.808 4.320 0.000 0.000 0.260 83 K C -1.276 175.296 176.600 -0.047 0.000 0.956 83 K CA -0.558 55.689 56.287 -0.066 0.000 0.834 83 K CB 0.912 33.364 32.500 -0.080 0.000 1.102 83 K HN 0.877 nan 8.250 nan 0.000 0.431 84 H N 2.770 121.767 119.070 -0.122 0.000 3.086 84 H HA 0.078 4.634 4.556 0.000 0.000 0.353 84 H C -0.281 175.023 175.328 -0.039 0.000 1.134 84 H CA -0.388 55.593 56.048 -0.112 0.000 1.248 84 H CB 1.785 31.458 29.762 -0.148 0.000 1.878 84 H HN 0.659 nan 8.280 nan 0.000 0.527 85 D N 1.942 122.096 120.400 -0.410 0.000 2.265 85 D HA -0.163 4.477 4.640 0.000 0.000 0.208 85 D C 1.846 178.139 176.300 -0.012 0.000 0.977 85 D CA 1.641 55.533 54.000 -0.180 0.000 0.871 85 D CB 0.077 40.755 40.800 -0.203 0.000 0.925 85 D HN 0.572 nan 8.370 nan 0.000 0.485 86 S N -0.478 115.324 115.700 0.170 0.000 2.442 86 S HA -0.110 4.360 4.470 0.000 0.000 0.236 86 S C 0.985 175.668 174.600 0.139 0.000 1.007 86 S CA 0.424 58.765 58.200 0.235 0.000 0.965 86 S CB -0.143 63.281 63.200 0.373 0.000 0.773 86 S HN 0.126 nan 8.310 nan 0.000 0.504 87 M N 0.378 120.048 119.600 0.118 0.000 2.383 87 M HA 0.642 5.122 4.480 0.000 0.000 0.325 87 M C 0.985 177.306 176.300 0.036 0.000 1.092 87 M CA -0.240 55.098 55.300 0.064 0.000 0.961 87 M CB 2.086 34.719 32.600 0.054 0.000 1.672 87 M HN 0.061 nan 8.290 nan 0.000 0.438 88 A N 1.312 124.148 122.820 0.026 0.000 1.898 88 A HA 0.043 4.364 4.320 0.000 0.000 0.216 88 A C 0.846 178.436 177.584 0.010 0.000 1.181 88 A CA 1.331 53.377 52.037 0.015 0.000 0.620 88 A CB 0.032 19.041 19.000 0.015 0.000 0.819 88 A HN 0.734 nan 8.150 nan 0.000 0.442 89 E N -0.631 119.576 120.200 0.011 0.000 2.249 89 E HA 0.469 4.819 4.350 0.000 0.000 0.263 89 E C -2.748 173.853 176.600 0.003 0.000 0.950 89 E CA -2.460 53.944 56.400 0.006 0.000 0.827 89 E CB 0.387 30.092 29.700 0.008 0.000 1.220 89 E HN 0.036 nan 8.360 nan 0.000 0.411 90 P HA 0.113 nan 4.420 nan 0.000 0.268 90 P C -0.585 176.705 177.300 -0.016 0.000 1.205 90 P CA 0.035 63.125 63.100 -0.018 0.000 0.771 90 P CB 0.486 32.169 31.700 -0.027 0.000 0.858 91 K N 1.440 121.824 120.400 -0.025 0.000 2.130 91 K HA 0.522 4.842 4.320 0.000 0.000 0.268 91 K C -0.904 175.663 176.600 -0.054 0.000 0.983 91 K CA -0.310 55.962 56.287 -0.025 0.000 0.893 91 K CB 0.672 33.160 32.500 -0.020 0.000 1.066 91 K HN 0.330 nan 8.250 nan 0.000 0.450 92 T N 2.954 117.471 114.554 -0.062 0.000 2.841 92 T HA 0.313 4.663 4.350 0.000 0.000 0.285 92 T C -1.557 173.045 174.700 -0.163 0.000 0.991 92 T CA -0.759 61.248 62.100 -0.155 0.000 0.966 92 T CB 1.379 70.128 68.868 -0.198 0.000 0.962 92 T HN 0.453 nan 8.240 nan 0.000 0.438 93 V N 4.354 124.157 119.914 -0.185 0.000 2.540 93 V HA 0.687 4.807 4.120 0.000 0.000 0.302 93 V C -1.630 174.378 176.094 -0.144 0.000 1.035 93 V CA -0.725 61.529 62.300 -0.078 0.000 0.873 93 V CB 0.995 32.833 31.823 0.026 0.000 0.992 93 V HN 0.813 nan 8.190 nan 0.000 0.428 94 Y N 4.455 124.817 120.300 0.104 0.000 2.301 94 Y HA 0.396 4.947 4.550 0.000 0.000 0.325 94 Y C 0.021 176.051 175.900 0.217 0.000 1.203 94 Y CA 0.121 58.307 58.100 0.143 0.000 1.255 94 Y CB 1.059 39.578 38.460 0.099 0.000 1.232 94 Y HN 0.873 nan 8.280 nan 0.000 0.501 95 W N 4.828 126.250 121.300 0.203 0.000 2.368 95 W HA 0.128 4.788 4.660 0.000 0.000 0.316 95 W C -0.599 176.019 176.519 0.165 0.000 1.375 95 W CA -0.757 56.675 57.345 0.146 0.000 1.261 95 W CB 0.237 29.762 29.460 0.109 0.000 1.298 95 W HN 0.381 nan 8.180 nan 0.000 0.539 96 D N 6.017 126.340 120.400 -0.128 0.000 2.412 96 D HA 0.110 4.750 4.640 0.000 0.000 0.224 96 D C 1.517 177.406 176.300 -0.685 0.000 1.093 96 D CA -0.360 53.453 54.000 -0.312 0.000 0.850 96 D CB 0.885 41.636 40.800 -0.080 0.000 1.046 96 D HN 0.653 nan 8.370 nan 0.000 0.507 97 R N 2.272 122.136 120.500 -1.061 0.000 2.152 97 R HA -0.047 4.293 4.340 0.000 0.000 0.232 97 R C -0.092 176.036 176.300 -0.287 0.000 1.117 97 R CA 0.321 55.791 56.100 -1.050 0.000 0.981 97 R CB -0.171 29.493 30.300 -1.060 0.000 0.870 97 R HN 0.220 nan 8.270 nan 0.000 0.451 98 D N 2.119 122.393 120.400 -0.210 0.000 2.400 98 D HA 0.059 4.700 4.640 0.000 0.000 0.238 98 D C 0.959 177.248 176.300 -0.019 0.000 1.157 98 D CA 0.891 54.847 54.000 -0.073 0.000 0.889 98 D CB 0.576 41.338 40.800 -0.064 0.000 1.199 98 D HN 0.159 nan 8.370 nan 0.000 0.436 99 M N 0.000 119.617 119.600 0.029 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.335 55.300 0.058 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411