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 1sys_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.146 176.117 0.049 0.000 1.063 1 I CA 0.000 61.304 61.300 0.007 0.000 1.566 1 I CB 0.000 38.009 38.000 0.015 0.000 1.214 2 Q N 2.833 122.687 119.800 0.091 0.000 2.377 2 Q HA 0.632 4.973 4.340 0.001 0.000 0.271 2 Q C -0.891 175.223 176.000 0.190 0.000 1.077 2 Q CA -0.866 55.045 55.803 0.180 0.000 0.820 2 Q CB 2.914 31.755 28.738 0.172 0.000 1.347 2 Q HN 0.020 nan 8.270 nan 0.000 0.444 3 R N 0.993 121.660 120.500 0.279 0.000 2.534 3 R HA 0.389 4.729 4.340 0.001 0.000 0.301 3 R C -0.502 175.929 176.300 0.219 0.000 0.961 3 R CA -0.640 55.591 56.100 0.218 0.000 0.871 3 R CB 1.997 32.418 30.300 0.202 0.000 1.170 3 R HN 0.554 nan 8.270 nan 0.000 0.446 4 T N 4.121 118.763 114.554 0.148 0.000 2.884 4 T HA 0.272 4.623 4.350 0.001 0.000 0.298 4 T C -2.084 172.650 174.700 0.056 0.000 0.998 4 T CA -1.514 60.642 62.100 0.092 0.000 1.124 4 T CB 0.648 69.569 68.868 0.088 0.000 0.931 4 T HN 0.315 nan 8.240 nan 0.000 0.531 5 P HA 0.263 nan 4.420 nan 0.000 0.276 5 P C -0.904 176.421 177.300 0.042 0.000 1.230 5 P CA -0.419 62.707 63.100 0.044 0.000 0.776 5 P CB 0.689 32.258 31.700 -0.218 0.000 0.888 6 K N 2.994 123.442 120.400 0.080 0.000 2.143 6 K HA 0.545 4.865 4.320 0.001 0.000 0.272 6 K C 0.061 176.692 176.600 0.052 0.000 1.001 6 K CA -0.591 55.731 56.287 0.058 0.000 0.915 6 K CB 0.800 33.336 32.500 0.060 0.000 1.047 6 K HN 0.449 nan 8.250 nan 0.000 0.458 7 I N 1.861 122.471 120.570 0.066 0.000 2.545 7 I HA 0.265 4.435 4.170 0.001 0.000 0.292 7 I C -0.631 175.583 176.117 0.161 0.000 1.040 7 I CA -0.794 60.562 61.300 0.092 0.000 1.068 7 I CB 2.049 40.081 38.000 0.054 0.000 1.251 7 I HN 0.404 nan 8.210 nan 0.000 0.424 8 Q N 4.506 124.460 119.800 0.257 0.000 2.305 8 Q HA 0.605 4.946 4.340 0.001 0.000 0.271 8 Q C -1.589 174.680 176.000 0.448 0.000 1.046 8 Q CA -0.752 55.270 55.803 0.365 0.000 0.798 8 Q CB 3.610 32.608 28.738 0.434 0.000 1.286 8 Q HN 0.413 nan 8.270 nan 0.000 0.435 9 V N 3.664 123.833 119.914 0.426 0.000 2.495 9 V HA 0.665 4.786 4.120 0.001 0.000 0.298 9 V C -1.017 175.426 176.094 0.580 0.000 1.031 9 V CA -0.602 61.896 62.300 0.331 0.000 0.871 9 V CB 0.582 32.578 31.823 0.289 0.000 0.988 9 V HN 0.773 nan 8.190 nan 0.000 0.432 10 Y N 1.445 121.906 120.300 0.267 0.000 2.818 10 Y HA 0.771 5.322 4.550 0.001 0.000 0.341 10 Y C -0.386 175.606 175.900 0.153 0.000 1.283 10 Y CA -1.262 57.076 58.100 0.396 0.000 1.075 10 Y CB 0.888 39.512 38.460 0.273 0.000 1.370 10 Y HN 0.549 nan 8.280 nan 0.000 0.448 11 S N 0.300 116.247 115.700 0.412 0.000 2.578 11 S HA 0.488 4.959 4.470 0.001 0.000 0.301 11 S C 0.610 175.356 174.600 0.242 0.000 1.091 11 S CA -0.619 57.709 58.200 0.213 0.000 1.032 11 S CB 2.370 65.789 63.200 0.364 0.000 1.064 11 S HN 1.003 nan 8.310 nan 0.000 0.508 12 R N 0.519 121.079 120.500 0.099 0.000 2.081 12 R HA -0.043 4.298 4.340 0.001 0.000 0.235 12 R C 0.086 176.244 176.300 -0.237 0.000 1.131 12 R CA 1.233 57.258 56.100 -0.125 0.000 0.960 12 R CB -0.141 29.959 30.300 -0.333 0.000 0.856 12 R HN 0.775 nan 8.270 nan 0.000 0.436 13 H N -0.741 118.437 119.070 0.180 0.000 2.710 13 H HA 0.360 4.916 4.556 0.000 0.000 0.361 13 H C -2.356 173.076 175.328 0.174 0.000 1.175 13 H CA -2.790 53.343 56.048 0.141 0.000 1.206 13 H CB 1.211 31.038 29.762 0.109 0.000 1.750 13 H HN 0.002 nan 8.280 nan 0.000 0.553 14 P HA 0.030 nan 4.420 nan 0.000 0.265 14 P C -0.440 176.997 177.300 0.228 0.000 1.193 14 P CA 0.023 63.255 63.100 0.220 0.000 0.765 14 P CB 0.354 32.143 31.700 0.148 0.000 0.823 15 A N 3.032 126.017 122.820 0.275 0.000 2.520 15 A HA 0.151 4.472 4.320 0.001 0.000 0.235 15 A C 0.316 177.994 177.584 0.157 0.000 1.065 15 A CA 0.538 52.748 52.037 0.289 0.000 0.764 15 A CB -0.269 18.974 19.000 0.406 0.000 1.002 15 A HN 0.622 nan 8.150 nan 0.000 0.502 16 E N 2.060 122.325 120.200 0.107 0.000 2.499 16 E HA 0.053 4.404 4.350 0.001 0.000 0.327 16 E C -1.166 175.446 176.600 0.020 0.000 0.929 16 E CA -0.612 55.820 56.400 0.054 0.000 0.788 16 E CB 0.402 30.120 29.700 0.030 0.000 1.452 16 E HN 0.854 nan 8.360 nan 0.000 0.387 17 N N 1.713 120.438 118.700 0.042 0.000 2.292 17 N HA -0.057 4.684 4.740 0.001 0.000 0.258 17 N C 1.056 176.565 175.510 -0.002 0.000 1.261 17 N CA 1.957 55.025 53.050 0.030 0.000 0.845 17 N CB 0.991 39.507 38.487 0.050 0.000 1.064 17 N HN 0.933 nan 8.380 nan 0.000 0.471 18 G N 1.322 110.108 108.800 -0.024 0.000 2.299 18 G HA2 -0.312 3.649 3.960 0.001 0.000 0.237 18 G HA3 -0.312 3.649 3.960 0.001 0.000 0.237 18 G C 0.221 175.086 174.900 -0.058 0.000 1.027 18 G CA 0.450 45.532 45.100 -0.031 0.000 0.619 18 G HN 0.657 nan 8.290 nan 0.000 0.513 19 K N 1.463 121.820 120.400 -0.071 0.000 2.172 19 K HA 0.603 4.923 4.320 0.001 0.000 0.276 19 K C 0.644 177.152 176.600 -0.152 0.000 1.013 19 K CA 0.189 56.426 56.287 -0.084 0.000 0.913 19 K CB 1.033 33.499 32.500 -0.057 0.000 1.055 19 K HN 0.174 nan 8.250 nan 0.000 0.461 20 S N 2.733 118.351 115.700 -0.137 0.000 2.579 20 S HA 0.148 4.619 4.470 0.001 0.000 0.275 20 S C -0.351 174.151 174.600 -0.163 0.000 1.345 20 S CA -0.271 57.816 58.200 -0.189 0.000 1.031 20 S CB 0.305 63.434 63.200 -0.117 0.000 0.892 20 S HN 0.824 nan 8.310 nan 0.000 0.529 21 N N 0.602 119.154 118.700 -0.246 0.000 3.449 21 N HA 0.421 5.161 4.740 0.001 0.000 0.312 21 N C -2.138 173.426 175.510 0.089 0.000 1.557 21 N CA -0.424 52.633 53.050 0.011 0.000 0.864 21 N CB 0.651 39.069 38.487 -0.114 0.000 1.799 21 N HN 0.514 nan 8.380 nan 0.000 0.554 22 F N 1.123 121.239 119.950 0.277 0.000 2.547 22 F HA 0.485 5.012 4.527 0.001 0.000 0.316 22 F C -0.182 175.653 175.800 0.059 0.000 1.121 22 F CA -0.675 57.460 58.000 0.226 0.000 0.911 22 F CB 1.591 40.640 39.000 0.081 0.000 1.179 22 F HN 0.219 nan 8.300 nan 0.000 0.443 23 L N 5.442 126.514 121.223 -0.252 0.000 2.264 23 L HA 0.533 4.874 4.340 0.001 0.000 0.289 23 L C -0.955 175.692 176.870 -0.372 0.000 1.044 23 L CA -0.174 54.197 54.840 -0.781 0.000 0.807 23 L CB 0.152 41.297 42.059 -1.523 0.000 1.192 23 L HN 0.447 nan 8.230 nan 0.000 0.425 24 N N 3.765 122.201 118.700 -0.439 0.000 2.319 24 N HA 0.458 5.199 4.740 0.001 0.000 0.305 24 N C -1.430 173.849 175.510 -0.384 0.000 1.103 24 N CA -0.369 52.451 53.050 -0.383 0.000 0.815 24 N CB 1.938 40.034 38.487 -0.651 0.000 1.288 24 N HN 0.614 nan 8.380 nan 0.000 0.493 25 c N 2.954 121.509 118.600 -0.075 0.000 2.407 25 c HA 0.398 4.969 4.570 0.001 0.000 0.328 25 c C -1.175 173.080 174.090 0.275 0.000 1.137 25 c CA -0.756 55.612 56.329 0.064 0.000 1.390 25 c CB -1.282 41.253 42.510 0.042 0.000 1.989 25 c HN 0.679 nan 8.230 nan 0.000 0.432 26 Y N 6.805 127.232 120.300 0.212 0.000 2.385 26 Y HA 0.553 5.104 4.550 0.001 0.000 0.341 26 Y C 0.039 176.104 175.900 0.275 0.000 0.965 26 Y CA -0.563 57.718 58.100 0.302 0.000 1.180 26 Y CB 1.110 39.806 38.460 0.393 0.000 1.139 26 Y HN 0.672 nan 8.280 nan 0.000 0.502 27 V N 3.788 123.716 119.914 0.022 0.000 2.472 27 V HA 0.947 5.068 4.120 0.001 0.000 0.290 27 V C -0.454 175.651 176.094 0.019 0.000 1.037 27 V CA -0.113 62.195 62.300 0.014 0.000 0.908 27 V CB 0.848 32.680 31.823 0.015 0.000 0.985 27 V HN 0.843 nan 8.190 nan 0.000 0.454 28 S N 1.743 117.489 115.700 0.077 0.000 2.643 28 S HA 0.815 5.285 4.470 0.001 0.000 0.270 28 S C 0.594 175.276 174.600 0.136 0.000 1.166 28 S CA -0.041 58.186 58.200 0.044 0.000 0.815 28 S CB 1.037 64.063 63.200 -0.290 0.000 1.139 28 S HN 2.606 nan 8.310 nan 0.000 0.472 29 G N 0.359 109.167 108.800 0.013 0.000 2.179 29 G HA2 -0.189 3.771 3.960 0.001 0.000 0.257 29 G HA3 -0.189 3.771 3.960 0.001 0.000 0.257 29 G C -0.234 174.730 174.900 0.105 0.000 1.010 29 G CA 0.757 45.882 45.100 0.043 0.000 0.736 29 G HN 1.644 nan 8.290 nan 0.000 0.513 30 F N -1.384 118.610 119.950 0.073 0.000 2.497 30 F HA 0.925 5.452 4.527 0.000 0.000 0.331 30 F C 0.059 176.014 175.800 0.259 0.000 1.060 30 F CA -1.881 56.128 58.000 0.016 0.000 0.989 30 F CB 1.574 40.391 39.000 -0.304 0.000 1.245 30 F HN 0.202 nan 8.300 nan 0.000 0.486 31 H N 1.047 120.366 119.070 0.415 0.000 3.151 31 H HA 0.272 4.828 4.556 0.001 0.000 0.333 31 H C -3.047 172.563 175.328 0.469 0.000 1.093 31 H CA -1.317 55.001 56.048 0.451 0.000 1.342 31 H CB 2.927 32.842 29.762 0.254 0.000 1.983 31 H HN 0.506 nan 8.280 nan 0.000 0.503 32 P HA 0.004 nan 4.420 nan 0.000 0.288 32 P C 0.729 178.137 177.300 0.181 0.000 1.291 32 P CA 0.096 63.291 63.100 0.160 0.000 0.766 32 P CB 0.822 32.583 31.700 0.103 0.000 1.242 33 S N -2.416 113.120 115.700 -0.273 0.000 2.414 33 S HA -0.044 4.426 4.470 0.001 0.000 0.227 33 S C 0.599 175.193 174.600 -0.010 0.000 1.022 33 S CA 0.399 58.345 58.200 -0.423 0.000 0.958 33 S CB -1.013 61.500 63.200 -1.145 0.000 0.797 33 S HN 0.331 nan 8.310 nan 0.000 0.493 34 D N 1.702 122.081 120.400 -0.035 0.000 2.487 34 D HA 0.424 5.064 4.640 0.001 0.000 0.243 34 D C -0.434 175.879 176.300 0.022 0.000 1.154 34 D CA 0.703 54.686 54.000 -0.028 0.000 0.876 34 D CB 0.440 41.202 40.800 -0.063 0.000 1.161 34 D HN 0.453 nan 8.370 nan 0.000 0.478 35 I N 1.069 121.609 120.570 -0.049 0.000 2.882 35 I HA 0.197 4.367 4.170 0.001 0.000 0.298 35 I C -1.537 174.496 176.117 -0.140 0.000 1.462 35 I CA -0.673 60.550 61.300 -0.128 0.000 1.000 35 I CB 2.124 39.873 38.000 -0.419 0.000 1.340 35 I HN 0.145 nan 8.210 nan 0.000 0.462 36 E N 5.552 125.651 120.200 -0.169 0.000 2.191 36 E HA 0.668 5.019 4.350 0.001 0.000 0.263 36 E C -1.963 174.468 176.600 -0.282 0.000 0.881 36 E CA -0.607 55.691 56.400 -0.170 0.000 0.757 36 E CB 2.034 31.670 29.700 -0.107 0.000 1.147 36 E HN 0.393 nan 8.360 nan 0.000 0.414 37 V N 4.283 123.932 119.914 -0.441 0.000 2.638 37 V HA 0.451 4.571 4.120 0.001 0.000 0.306 37 V C -0.764 175.084 176.094 -0.411 0.000 1.052 37 V CA -0.916 61.017 62.300 -0.611 0.000 0.885 37 V CB 2.036 33.078 31.823 -1.301 0.000 0.999 37 V HN 0.712 nan 8.190 nan 0.000 0.424 38 D N 3.615 123.872 120.400 -0.237 0.000 2.738 38 D HA 0.565 5.206 4.640 0.001 0.000 0.237 38 D C -0.900 175.352 176.300 -0.080 0.000 1.123 38 D CA -0.345 53.589 54.000 -0.109 0.000 0.856 38 D CB 3.024 43.782 40.800 -0.069 0.000 1.552 38 D HN 0.311 nan 8.370 nan 0.000 0.480 39 L N 1.951 123.152 121.223 -0.037 0.000 2.272 39 L HA 0.438 4.778 4.340 0.001 0.000 0.289 39 L C -0.279 176.590 176.870 -0.001 0.000 1.032 39 L CA -0.632 54.191 54.840 -0.030 0.000 0.810 39 L CB 0.964 42.992 42.059 -0.050 0.000 1.205 39 L HN 0.126 nan 8.230 nan 0.000 0.422 40 L N 4.303 125.535 121.223 0.017 0.000 2.307 40 L HA 0.475 4.815 4.340 0.001 0.000 0.284 40 L C -0.050 176.825 176.870 0.009 0.000 1.023 40 L CA -0.486 54.361 54.840 0.011 0.000 0.810 40 L CB 1.715 43.771 42.059 -0.006 0.000 1.231 40 L HN 0.514 nan 8.230 nan 0.000 0.423 41 K N 4.240 124.606 120.400 -0.056 0.000 2.404 41 K HA 0.243 4.564 4.320 0.001 0.000 0.257 41 K C -0.205 176.259 176.600 -0.226 0.000 1.026 41 K CA -0.376 55.750 56.287 -0.267 0.000 0.951 41 K CB 0.358 32.788 32.500 -0.117 0.000 1.203 41 K HN 0.637 nan 8.250 nan 0.000 0.446 42 N N 3.199 121.743 118.700 -0.260 0.000 2.725 42 N HA -0.210 4.530 4.740 0.001 0.000 0.249 42 N C 0.451 175.912 175.510 -0.081 0.000 1.103 42 N CA 1.369 54.332 53.050 -0.146 0.000 0.707 42 N CB -1.055 37.354 38.487 -0.130 0.000 1.043 42 N HN 1.078 nan 8.380 nan 0.000 0.553 43 G N -1.285 107.475 108.800 -0.067 0.000 2.176 43 G HA2 -0.270 3.690 3.960 0.001 0.000 0.232 43 G HA3 -0.270 3.690 3.960 0.001 0.000 0.232 43 G C -0.334 174.547 174.900 -0.032 0.000 0.986 43 G CA 0.404 45.481 45.100 -0.038 0.000 0.643 43 G HN 0.377 nan 8.290 nan 0.000 0.522 44 E N 0.277 120.455 120.200 -0.037 0.000 2.183 44 E HA 0.411 4.761 4.350 0.001 0.000 0.271 44 E C 0.385 176.975 176.600 -0.016 0.000 0.919 44 E CA -1.034 55.352 56.400 -0.024 0.000 0.781 44 E CB 1.362 31.048 29.700 -0.022 0.000 1.140 44 E HN 0.427 nan 8.360 nan 0.000 0.402 45 R N 3.654 124.146 120.500 -0.013 0.000 2.483 45 R HA 0.046 4.386 4.340 0.001 0.000 0.329 45 R C 0.002 176.301 176.300 -0.001 0.000 0.961 45 R CA -0.032 56.063 56.100 -0.009 0.000 1.041 45 R CB -0.309 29.985 30.300 -0.010 0.000 0.930 45 R HN 0.495 nan 8.270 nan 0.000 0.413 46 I N 4.418 124.991 120.570 0.005 0.000 2.618 46 I HA -0.047 4.123 4.170 0.001 0.000 0.284 46 I C 0.759 176.878 176.117 0.002 0.000 1.146 46 I CA 0.570 61.877 61.300 0.011 0.000 1.425 46 I CB 0.723 38.734 38.000 0.017 0.000 1.383 46 I HN 0.578 nan 8.210 nan 0.000 0.562 47 E N 5.857 126.057 120.200 0.001 0.000 2.318 47 E HA 0.236 4.586 4.350 0.001 0.000 0.265 47 E C -0.547 176.045 176.600 -0.013 0.000 1.069 47 E CA -0.781 55.617 56.400 -0.003 0.000 0.893 47 E CB 0.664 30.362 29.700 -0.003 0.000 1.076 47 E HN 0.334 nan 8.360 nan 0.000 0.414 48 K N -0.231 120.160 120.400 -0.016 0.000 3.939 48 K HA -0.148 4.173 4.320 0.001 0.000 0.281 48 K C -1.380 175.183 176.600 -0.062 0.000 0.981 48 K CA -0.129 56.138 56.287 -0.035 0.000 0.833 48 K CB -1.372 31.108 32.500 -0.032 0.000 1.501 48 K HN 0.137 nan 8.250 nan 0.000 0.445 49 V N 1.702 121.582 119.914 -0.057 0.000 2.417 49 V HA 0.189 4.309 4.120 0.001 0.000 0.291 49 V C 0.581 176.573 176.094 -0.169 0.000 1.024 49 V CA -0.626 61.617 62.300 -0.096 0.000 0.861 49 V CB 1.700 33.527 31.823 0.006 0.000 0.985 49 V HN 0.336 nan 8.190 nan 0.000 0.436 50 E N 3.221 123.164 120.200 -0.428 0.000 2.292 50 E HA 0.681 5.032 4.350 0.001 0.000 0.258 50 E C -0.998 175.233 176.600 -0.614 0.000 1.115 50 E CA -0.629 55.421 56.400 -0.584 0.000 0.929 50 E CB 1.293 30.551 29.700 -0.737 0.000 1.161 50 E HN 0.959 nan 8.360 nan 0.000 0.453 51 H N -2.640 116.193 119.070 -0.394 0.000 3.079 51 H HA 0.333 4.890 4.556 0.001 0.000 0.356 51 H C -0.981 174.338 175.328 -0.015 0.000 1.221 51 H CA -1.015 54.852 56.048 -0.303 0.000 1.185 51 H CB 0.500 29.679 29.762 -0.971 0.000 1.882 51 H HN 0.431 nan 8.280 nan 0.000 0.543 52 S N 1.070 116.917 115.700 0.246 0.000 2.596 52 S HA 0.132 4.603 4.470 0.001 0.000 0.260 52 S C -0.292 174.426 174.600 0.197 0.000 1.336 52 S CA -0.612 57.694 58.200 0.177 0.000 0.993 52 S CB 0.372 63.674 63.200 0.171 0.000 0.923 52 S HN 0.673 nan 8.310 nan 0.000 0.567 53 D N 0.995 121.458 120.400 0.105 0.000 2.390 53 D HA 0.209 4.850 4.640 0.001 0.000 0.249 53 D C 0.125 176.460 176.300 0.059 0.000 1.144 53 D CA -0.329 53.724 54.000 0.088 0.000 0.880 53 D CB 0.407 41.232 40.800 0.042 0.000 1.182 53 D HN 0.490 nan 8.370 nan 0.000 0.451 54 L N 2.220 123.484 121.223 0.069 0.000 2.578 54 L HA 0.070 4.411 4.340 0.001 0.000 0.279 54 L C 0.253 177.124 176.870 0.001 0.000 1.227 54 L CA 1.095 55.957 54.840 0.038 0.000 0.900 54 L CB 0.252 42.341 42.059 0.050 0.000 1.144 54 L HN 0.328 nan 8.230 nan 0.000 0.496 55 S N 3.446 119.050 115.700 -0.159 0.000 2.776 55 S HA 0.875 5.345 4.470 0.001 0.000 0.292 55 S C -1.239 173.182 174.600 -0.299 0.000 1.187 55 S CA -0.368 57.650 58.200 -0.304 0.000 0.834 55 S CB 0.862 63.757 63.200 -0.508 0.000 1.199 55 S HN 0.590 nan 8.310 nan 0.000 0.514 56 F N -0.642 119.165 119.950 -0.237 0.000 2.662 56 F HA 0.826 5.354 4.527 0.001 0.000 0.312 56 F C -0.174 175.688 175.800 0.104 0.000 1.113 56 F CA -0.935 56.976 58.000 -0.149 0.000 0.951 56 F CB 0.872 39.591 39.000 -0.469 0.000 1.344 56 F HN 0.396 nan 8.300 nan 0.000 0.462 57 S N 0.366 116.248 115.700 0.303 0.000 2.671 57 S HA 0.293 4.764 4.470 0.001 0.000 0.272 57 S C 0.890 175.470 174.600 -0.034 0.000 1.174 57 S CA -0.893 57.370 58.200 0.105 0.000 1.004 57 S CB 1.002 64.228 63.200 0.044 0.000 1.077 57 S HN 0.684 nan 8.310 nan 0.000 0.553 58 K N 0.831 121.145 120.400 -0.143 0.000 2.280 58 K HA -0.115 4.205 4.320 0.001 0.000 0.202 58 K C 0.631 176.974 176.600 -0.428 0.000 1.047 58 K CA 1.339 57.449 56.287 -0.295 0.000 0.942 58 K CB -0.268 32.111 32.500 -0.203 0.000 0.739 58 K HN 0.594 nan 8.250 nan 0.000 0.457 59 D N -1.570 118.691 120.400 -0.233 0.000 2.325 59 D HA -0.096 4.544 4.640 0.001 0.000 0.225 59 D C -0.137 176.158 176.300 -0.007 0.000 1.096 59 D CA -0.226 53.693 54.000 -0.135 0.000 0.844 59 D CB -0.449 40.339 40.800 -0.020 0.000 0.925 59 D HN 0.314 nan 8.370 nan 0.000 0.513 60 W N 0.135 121.413 121.300 -0.036 0.000 2.062 60 W HA -0.291 4.370 4.660 0.000 0.000 0.257 60 W C 0.326 176.655 176.519 -0.317 0.000 1.024 60 W CA 0.504 57.714 57.345 -0.225 0.000 0.471 60 W CB -2.421 26.871 29.460 -0.280 0.000 2.039 60 W HN 0.204 nan 8.180 nan 0.000 1.321 61 S N 0.775 116.485 115.700 0.017 0.000 2.565 61 S HA 0.578 5.049 4.470 0.001 0.000 0.276 61 S C -0.133 174.335 174.600 -0.219 0.000 1.326 61 S CA -0.654 57.521 58.200 -0.043 0.000 1.045 61 S CB 0.739 63.949 63.200 0.017 0.000 0.918 61 S HN 0.070 nan 8.310 nan 0.000 0.505 62 F N 1.909 121.672 119.950 -0.312 0.000 2.380 62 F HA 0.546 5.073 4.527 0.000 0.000 0.325 62 F C 0.242 175.624 175.800 -0.696 0.000 1.136 62 F CA -0.483 57.206 58.000 -0.518 0.000 1.171 62 F CB 0.709 39.273 39.000 -0.727 0.000 1.230 62 F HN 0.768 nan 8.300 nan 0.000 0.554 63 Y N -0.205 120.023 120.300 -0.122 0.000 2.482 63 Y HA 0.781 5.331 4.550 0.001 0.000 0.334 63 Y C -2.096 173.952 175.900 0.247 0.000 1.091 63 Y CA -1.639 56.465 58.100 0.006 0.000 1.027 63 Y CB 0.800 39.239 38.460 -0.034 0.000 1.306 63 Y HN 0.489 nan 8.280 nan 0.000 0.446 64 L N 3.851 125.356 121.223 0.469 0.000 2.376 64 L HA 0.647 4.987 4.340 0.001 0.000 0.258 64 L C -1.660 175.553 176.870 0.572 0.000 1.013 64 L CA -1.334 53.775 54.840 0.447 0.000 0.822 64 L CB 2.644 44.952 42.059 0.414 0.000 1.388 64 L HN 0.758 nan 8.230 nan 0.000 0.413 65 L N 1.330 122.855 121.223 0.504 0.000 2.372 65 L HA 0.517 4.857 4.340 0.001 0.000 0.274 65 L C -1.559 175.585 176.870 0.456 0.000 0.988 65 L CA -0.012 55.149 54.840 0.534 0.000 0.833 65 L CB 1.127 43.431 42.059 0.407 0.000 1.236 65 L HN 0.235 nan 8.230 nan 0.000 0.410 66 Y N 5.653 126.137 120.300 0.307 0.000 2.328 66 Y HA 0.601 5.152 4.550 0.002 0.000 0.337 66 Y C -0.599 175.434 175.900 0.220 0.000 1.008 66 Y CA -0.255 57.979 58.100 0.223 0.000 1.129 66 Y CB 1.192 39.706 38.460 0.089 0.000 1.185 66 Y HN 0.574 nan 8.280 nan 0.000 0.476 67 Y N -0.400 119.970 120.300 0.117 0.000 2.534 67 Y HA 0.792 5.342 4.550 0.000 0.000 0.345 67 Y C -0.862 175.083 175.900 0.075 0.000 1.031 67 Y CA -1.503 56.637 58.100 0.065 0.000 1.022 67 Y CB 1.747 40.261 38.460 0.089 0.000 1.292 67 Y HN 0.479 nan 8.280 nan 0.000 0.459 68 T N 1.359 115.946 114.554 0.054 0.000 2.916 68 T HA 0.309 4.659 4.350 0.001 0.000 0.305 68 T C -1.499 173.114 174.700 -0.145 0.000 1.119 68 T CA -0.639 61.419 62.100 -0.070 0.000 1.008 68 T CB 1.608 70.395 68.868 -0.136 0.000 1.129 68 T HN 0.911 nan 8.240 nan 0.000 0.480 69 E N 2.507 122.518 120.200 -0.316 0.000 2.366 69 E HA 0.574 4.925 4.350 0.001 0.000 0.266 69 E C -0.896 175.613 176.600 -0.152 0.000 1.051 69 E CA -0.506 55.511 56.400 -0.639 0.000 0.884 69 E CB 0.459 29.724 29.700 -0.725 0.000 1.006 69 E HN 0.466 nan 8.360 nan 0.000 0.417 70 F N -0.325 119.357 119.950 -0.447 0.000 2.770 70 F HA 0.416 4.943 4.527 0.000 0.000 0.313 70 F C -1.705 173.954 175.800 -0.236 0.000 1.154 70 F CA -1.163 56.652 58.000 -0.308 0.000 0.923 70 F CB 1.137 39.883 39.000 -0.423 0.000 1.301 70 F HN 0.151 nan 8.300 nan 0.000 0.449 71 T N 4.189 118.483 114.554 -0.433 0.000 2.864 71 T HA 0.497 4.847 4.350 0.001 0.000 0.310 71 T C -2.763 171.723 174.700 -0.356 0.000 1.040 71 T CA -1.041 60.784 62.100 -0.458 0.000 0.977 71 T CB 1.339 70.096 68.868 -0.186 0.000 0.976 71 T HN 0.539 nan 8.240 nan 0.000 0.459 72 P HA 0.375 nan 4.420 nan 0.000 0.274 72 P C -0.282 177.070 177.300 0.087 0.000 1.246 72 P CA -0.209 62.862 63.100 -0.049 0.000 0.795 72 P CB 0.950 32.649 31.700 -0.003 0.000 1.006 73 T N -3.410 111.271 114.554 0.213 0.000 2.696 73 T HA 0.227 4.577 4.350 0.001 0.000 0.291 73 T C 0.637 175.439 174.700 0.170 0.000 1.095 73 T CA -0.547 61.641 62.100 0.147 0.000 1.026 73 T CB 1.453 70.391 68.868 0.117 0.000 1.390 73 T HN 0.355 nan 8.240 nan 0.000 0.513 74 E N 0.096 120.364 120.200 0.112 0.000 2.435 74 E HA 0.011 4.361 4.350 0.001 0.000 0.195 74 E C 1.491 178.144 176.600 0.089 0.000 1.029 74 E CA 0.631 57.088 56.400 0.096 0.000 0.865 74 E CB 0.142 29.879 29.700 0.061 0.000 0.833 74 E HN 0.743 nan 8.360 nan 0.000 0.510 75 K N -0.433 120.019 120.400 0.086 0.000 2.214 75 K HA 0.101 4.421 4.320 0.001 0.000 0.201 75 K C 0.468 177.104 176.600 0.060 0.000 1.049 75 K CA -0.113 56.211 56.287 0.062 0.000 0.978 75 K CB 0.026 32.551 32.500 0.042 0.000 0.842 75 K HN -0.177 nan 8.250 nan 0.000 0.474 76 D N 2.663 123.112 120.400 0.082 0.000 2.443 76 D HA 0.072 4.713 4.640 0.001 0.000 0.239 76 D C -0.528 175.786 176.300 0.023 0.000 1.136 76 D CA 0.607 54.613 54.000 0.010 0.000 0.879 76 D CB 0.963 41.797 40.800 0.057 0.000 1.195 76 D HN 0.209 nan 8.370 nan 0.000 0.443 77 E N 1.105 121.208 120.200 -0.161 0.000 2.222 77 E HA 0.360 4.711 4.350 0.001 0.000 0.267 77 E C -0.936 175.503 176.600 -0.269 0.000 0.884 77 E CA -0.703 55.676 56.400 -0.037 0.000 0.764 77 E CB 1.617 31.321 29.700 0.007 0.000 1.169 77 E HN 0.335 nan 8.360 nan 0.000 0.413 78 Y N 0.386 120.813 120.300 0.211 0.000 2.524 78 Y HA 0.728 5.278 4.550 0.001 0.000 0.344 78 Y C 0.095 176.070 175.900 0.125 0.000 1.012 78 Y CA -0.707 57.453 58.100 0.100 0.000 1.068 78 Y CB 2.293 40.723 38.460 -0.050 0.000 1.249 78 Y HN 0.616 nan 8.280 nan 0.000 0.468 79 A N 0.443 123.375 122.820 0.187 0.000 2.602 79 A HA 0.684 5.005 4.320 0.001 0.000 0.290 79 A C -1.893 175.729 177.584 0.062 0.000 1.114 79 A CA -0.744 51.372 52.037 0.132 0.000 0.683 79 A CB 1.127 20.180 19.000 0.088 0.000 1.281 79 A HN 0.830 nan 8.150 nan 0.000 0.416 80 c N 0.461 119.087 118.600 0.045 0.000 2.417 80 c HA 0.845 5.416 4.570 0.001 0.000 0.324 80 c C 0.002 174.077 174.090 -0.025 0.000 1.240 80 c CA -0.462 55.863 56.329 -0.007 0.000 1.632 80 c CB 0.606 43.114 42.510 -0.003 0.000 2.241 80 c HN 0.888 nan 8.230 nan 0.000 0.499 81 R N 4.573 125.036 120.500 -0.062 0.000 2.310 81 R HA 0.740 5.081 4.340 0.001 0.000 0.324 81 R C -1.580 174.651 176.300 -0.115 0.000 0.955 81 R CA -0.287 55.772 56.100 -0.067 0.000 0.830 81 R CB 1.157 31.423 30.300 -0.056 0.000 1.154 81 R HN 0.669 nan 8.270 nan 0.000 0.458 82 V N 4.296 124.147 119.914 -0.105 0.000 2.555 82 V HA 0.465 4.586 4.120 0.001 0.000 0.302 82 V C -0.473 175.560 176.094 -0.103 0.000 1.038 82 V CA -0.967 61.246 62.300 -0.144 0.000 0.887 82 V CB 1.856 33.588 31.823 -0.153 0.000 0.991 82 V HN 0.737 nan 8.190 nan 0.000 0.434 83 N N 2.085 120.718 118.700 -0.113 0.000 2.225 83 N HA 0.507 5.247 4.740 0.001 0.000 0.298 83 N C -1.508 173.988 175.510 -0.023 0.000 1.076 83 N CA -0.405 52.609 53.050 -0.061 0.000 0.792 83 N CB 2.182 40.630 38.487 -0.065 0.000 1.498 83 N HN 0.969 nan 8.380 nan 0.000 0.474 84 H N 1.382 120.381 119.070 -0.117 0.000 3.017 84 H HA 0.175 4.731 4.556 0.001 0.000 0.346 84 H C -0.042 175.254 175.328 -0.053 0.000 1.286 84 H CA -0.470 55.510 56.048 -0.113 0.000 1.120 84 H CB 1.858 31.538 29.762 -0.136 0.000 1.860 84 H HN 0.239 nan 8.280 nan 0.000 0.542 85 V N 2.593 122.106 119.914 -0.669 0.000 2.828 85 V HA -0.191 3.930 4.120 0.001 0.000 0.260 85 V C 1.866 177.862 176.094 -0.163 0.000 1.101 85 V CA 2.859 64.933 62.300 -0.377 0.000 1.123 85 V CB -0.648 30.938 31.823 -0.395 0.000 0.704 85 V HN 0.856 nan 8.190 nan 0.000 0.493 86 T N -2.598 111.947 114.554 -0.014 0.000 3.144 86 T HA 0.292 4.643 4.350 0.001 0.000 0.249 86 T C 0.290 175.050 174.700 0.099 0.000 1.089 86 T CA -0.072 62.108 62.100 0.133 0.000 0.989 86 T CB -0.235 68.809 68.868 0.294 0.000 0.992 86 T HN 0.315 nan 8.240 nan 0.000 0.540 87 L N 2.153 123.415 121.223 0.065 0.000 2.349 87 L HA 0.416 4.757 4.340 0.001 0.000 0.278 87 L C 1.447 178.322 176.870 0.009 0.000 0.996 87 L CA -0.760 54.104 54.840 0.039 0.000 0.825 87 L CB 2.042 44.125 42.059 0.040 0.000 1.243 87 L HN 0.182 nan 8.230 nan 0.000 0.412 88 S N 1.950 117.654 115.700 0.007 0.000 2.368 88 S HA -0.051 4.419 4.470 0.001 0.000 0.224 88 S C 0.582 175.178 174.600 -0.006 0.000 1.029 88 S CA 0.499 58.698 58.200 -0.002 0.000 0.988 88 S CB -0.046 63.155 63.200 0.001 0.000 0.838 88 S HN 0.703 nan 8.310 nan 0.000 0.462 89 Q N 1.274 121.072 119.800 -0.004 0.000 2.394 89 Q HA 0.548 4.889 4.340 0.001 0.000 0.273 89 Q C -3.078 172.916 176.000 -0.010 0.000 1.089 89 Q CA -2.667 53.131 55.803 -0.008 0.000 0.812 89 Q CB 1.565 30.300 28.738 -0.005 0.000 1.353 89 Q HN 0.111 nan 8.270 nan 0.000 0.438 90 P HA -0.061 nan 4.420 nan 0.000 0.264 90 P C -0.999 176.289 177.300 -0.019 0.000 1.193 90 P CA 0.202 63.286 63.100 -0.025 0.000 0.763 90 P CB 0.487 32.167 31.700 -0.032 0.000 0.810 91 K N 3.488 123.875 120.400 -0.021 0.000 2.130 91 K HA 0.490 4.811 4.320 0.001 0.000 0.268 91 K C -0.695 175.897 176.600 -0.013 0.000 0.983 91 K CA -0.541 55.739 56.287 -0.011 0.000 0.893 91 K CB 0.510 33.005 32.500 -0.007 0.000 1.066 91 K HN 0.398 nan 8.250 nan 0.000 0.450 92 I N 3.877 124.447 120.570 0.001 0.000 2.436 92 I HA 0.250 4.420 4.170 0.001 0.000 0.289 92 I C -0.980 175.154 176.117 0.029 0.000 1.010 92 I CA -1.197 60.108 61.300 0.008 0.000 1.098 92 I CB 2.131 40.136 38.000 0.008 0.000 1.266 92 I HN 0.258 nan 8.210 nan 0.000 0.434 93 V N 6.448 126.389 119.914 0.044 0.000 2.378 93 V HA 0.295 4.415 4.120 0.001 0.000 0.288 93 V C 0.036 176.194 176.094 0.108 0.000 1.016 93 V CA -0.923 61.422 62.300 0.074 0.000 0.840 93 V CB 1.524 33.400 31.823 0.087 0.000 0.994 93 V HN 0.634 nan 8.190 nan 0.000 0.431 94 K N 3.603 124.069 120.400 0.109 0.000 2.298 94 K HA 0.153 4.473 4.320 0.001 0.000 0.280 94 K C -0.274 176.462 176.600 0.226 0.000 1.032 94 K CA -0.415 55.961 56.287 0.149 0.000 0.958 94 K CB 1.034 33.596 32.500 0.103 0.000 0.978 94 K HN 0.654 nan 8.250 nan 0.000 0.472 95 W N 3.557 124.913 121.300 0.093 0.000 2.148 95 W HA -0.019 4.642 4.660 0.001 0.000 0.347 95 W C -0.234 176.354 176.519 0.115 0.000 1.288 95 W CA 0.465 57.877 57.345 0.112 0.000 1.252 95 W CB 0.442 29.985 29.460 0.138 0.000 1.156 95 W HN 0.478 nan 8.180 nan 0.000 0.580 96 D N 4.540 124.621 120.400 -0.531 0.000 2.616 96 D HA 0.109 4.749 4.640 0.001 0.000 0.238 96 D C 0.848 176.655 176.300 -0.821 0.000 1.354 96 D CA -0.536 53.129 54.000 -0.558 0.000 0.970 96 D CB 1.119 41.804 40.800 -0.191 0.000 1.369 96 D HN 0.651 nan 8.370 nan 0.000 0.585 97 R N 1.652 121.527 120.500 -1.042 0.000 2.395 97 R HA 0.018 4.359 4.340 0.001 0.000 0.203 97 R C -0.507 175.662 176.300 -0.218 0.000 1.076 97 R CA 0.712 56.416 56.100 -0.659 0.000 1.059 97 R CB 0.075 30.048 30.300 -0.545 0.000 0.860 97 R HN 0.091 nan 8.270 nan 0.000 0.476 98 D N 0.047 120.335 120.400 -0.187 0.000 2.650 98 D HA 0.239 4.880 4.640 0.001 0.000 0.265 98 D C -0.087 176.188 176.300 -0.042 0.000 1.339 98 D CA 0.015 53.969 54.000 -0.078 0.000 0.816 98 D CB 0.594 41.349 40.800 -0.074 0.000 1.091 98 D HN 0.118 nan 8.370 nan 0.000 0.483 99 M N 0.000 119.587 119.600 -0.021 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.313 55.300 0.022 0.000 0.988 99 M CB 0.000 32.614 32.600 0.023 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411