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 1yit_1_3 DATA FIRST_RESID 1 DATA SEQUENCE MQMPRRFNTY CPHCNEHQEH EVEKVRSGRQ TGMKWIDRQR ERNSGIGNDG DATA SEQUENCE KFSKVPGGDK PTKKTDLKYR CGECGKAHLR EGWRAGRLEF QE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.648 32.600 0.079 0.000 1.302 2 Q N 1.577 121.370 119.800 -0.011 0.000 2.214 2 Q HA 0.792 5.132 4.340 0.000 0.000 0.251 2 Q C -1.329 174.653 176.000 -0.030 0.000 0.936 2 Q CA -0.353 55.432 55.803 -0.030 0.000 0.894 2 Q CB 2.481 31.218 28.738 -0.003 0.000 1.252 2 Q HN 0.849 nan 8.270 nan 0.000 0.448 3 M N 2.634 122.200 119.600 -0.057 0.000 2.322 3 M HA 0.327 4.807 4.480 0.000 0.000 0.285 3 M C -2.713 173.670 176.300 0.139 0.000 1.119 3 M CA -1.742 53.559 55.300 0.003 0.000 0.953 3 M CB 2.796 35.348 32.600 -0.080 0.000 1.701 3 M HN 0.190 nan 8.290 nan 0.000 0.479 4 P HA 0.062 nan 4.420 nan 0.000 0.267 4 P C -0.468 177.105 177.300 0.456 0.000 1.209 4 P CA 0.141 63.432 63.100 0.319 0.000 0.763 4 P CB 0.960 32.856 31.700 0.327 0.000 0.816 5 R N 4.460 125.177 120.500 0.360 0.000 2.127 5 R HA -0.080 4.260 4.340 0.000 0.000 0.238 5 R C 0.490 176.884 176.300 0.157 0.000 1.134 5 R CA 1.578 57.841 56.100 0.272 0.000 0.975 5 R CB 0.047 30.422 30.300 0.126 0.000 0.865 5 R HN 0.502 nan 8.270 nan 0.000 0.447 6 R N -1.169 119.436 120.500 0.175 0.000 2.725 6 R HA 0.445 4.785 4.340 0.000 0.000 0.277 6 R C -1.383 175.038 176.300 0.202 0.000 0.987 6 R CA -0.652 55.484 56.100 0.060 0.000 0.901 6 R CB 1.994 32.316 30.300 0.037 0.000 1.207 6 R HN 0.098 nan 8.270 nan 0.000 0.463 7 F N -1.901 118.150 119.950 0.167 0.000 2.769 7 F HA 0.406 4.933 4.527 0.000 0.000 0.313 7 F C -1.605 174.305 175.800 0.184 0.000 1.146 7 F CA -1.381 56.713 58.000 0.157 0.000 0.934 7 F CB 0.917 40.007 39.000 0.150 0.000 1.283 7 F HN 0.205 nan 8.300 nan 0.000 0.443 8 N N 1.285 120.262 118.700 0.463 0.000 2.520 8 N HA 0.548 5.288 4.740 0.000 0.000 0.273 8 N C -0.526 175.265 175.510 0.469 0.000 1.155 8 N CA 0.358 53.636 53.050 0.380 0.000 0.967 8 N CB 1.657 40.329 38.487 0.309 0.000 1.092 8 N HN 0.893 nan 8.380 nan 0.000 0.457 9 T N 0.480 115.192 114.554 0.262 0.000 2.770 9 T HA 0.095 4.445 4.350 0.000 0.000 0.323 9 T C -1.595 172.800 174.700 -0.508 0.000 1.683 9 T CA -0.677 61.392 62.100 -0.053 0.000 1.024 9 T CB 0.001 68.971 68.868 0.170 0.000 1.557 9 T HN 0.323 nan 8.240 nan 0.000 0.494 10 Y N 2.035 121.757 120.300 -0.962 0.000 2.620 10 Y HA 0.417 4.967 4.550 0.000 0.000 0.330 10 Y C 0.504 176.160 175.900 -0.407 0.000 1.186 10 Y CA -0.037 57.646 58.100 -0.695 0.000 1.467 10 Y CB 0.227 38.431 38.460 -0.427 0.000 1.262 10 Y HN 0.725 nan 8.280 nan 0.000 0.550 11 C N 10.990 129.847 119.300 -0.738 0.000 2.239 11 C HA 0.388 4.848 4.460 0.000 0.000 0.323 11 C C -0.985 173.480 174.990 -0.875 0.000 1.205 11 C CA -2.372 56.363 59.018 -0.471 0.000 1.584 11 C CB -0.094 27.601 27.740 -0.075 0.000 2.201 11 C HN 0.845 nan 8.230 nan 0.000 0.475 12 P HA -0.182 nan 4.420 nan 0.000 0.222 12 P C 0.906 177.960 177.300 -0.409 0.000 1.142 12 P CA 1.685 64.484 63.100 -0.502 0.000 0.788 12 P CB -0.018 31.405 31.700 -0.461 0.000 0.767 13 H N -0.807 118.164 119.070 -0.165 0.000 2.329 13 H HA 0.067 4.623 4.556 0.000 0.000 0.306 13 H C 2.296 177.565 175.328 -0.098 0.000 1.062 13 H CA 0.966 56.962 56.048 -0.086 0.000 1.364 13 H CB -1.045 28.687 29.762 -0.050 0.000 1.409 13 H HN 0.203 nan 8.280 nan 0.000 0.519 14 C N 0.665 119.947 119.300 -0.030 0.000 2.448 14 C HA 0.007 4.467 4.460 0.000 0.000 0.280 14 C C 1.202 176.143 174.990 -0.083 0.000 1.398 14 C CA 0.088 59.074 59.018 -0.053 0.000 1.774 14 C CB -0.865 26.835 27.740 -0.067 0.000 1.888 14 C HN 0.649 nan 8.230 nan 0.000 0.519 15 N N 1.561 120.137 118.700 -0.207 0.000 2.776 15 N HA -0.151 4.589 4.740 0.000 0.000 0.250 15 N C -0.377 175.140 175.510 0.011 0.000 1.112 15 N CA 1.524 54.524 53.050 -0.082 0.000 0.733 15 N CB -0.993 37.536 38.487 0.071 0.000 1.097 15 N HN 0.904 nan 8.380 nan 0.000 0.558 16 E N -1.515 118.581 120.200 -0.173 0.000 2.390 16 E HA 0.304 4.654 4.350 0.000 0.000 0.280 16 E C -1.253 175.372 176.600 0.041 0.000 0.992 16 E CA -0.823 55.617 56.400 0.066 0.000 0.790 16 E CB 0.644 30.384 29.700 0.066 0.000 1.248 16 E HN 0.083 nan 8.360 nan 0.000 0.447 17 H N 0.944 120.064 119.070 0.083 0.000 3.004 17 H HA 0.266 4.822 4.556 0.000 0.000 0.316 17 H C -0.513 174.869 175.328 0.089 0.000 1.014 17 H CA 0.795 56.914 56.048 0.117 0.000 1.454 17 H CB 0.846 30.698 29.762 0.149 0.000 1.472 17 H HN 0.406 nan 8.280 nan 0.000 0.571 18 Q N 0.883 120.784 119.800 0.167 0.000 2.605 18 Q HA 0.250 4.590 4.340 0.000 0.000 0.296 18 Q C -1.067 175.013 176.000 0.133 0.000 1.056 18 Q CA -0.888 54.963 55.803 0.080 0.000 0.778 18 Q CB 1.679 30.367 28.738 -0.083 0.000 1.497 18 Q HN 0.727 nan 8.270 nan 0.000 0.443 19 E N 0.992 121.208 120.200 0.027 0.000 2.105 19 E HA 0.195 4.545 4.350 0.000 0.000 0.285 19 E C -0.981 175.572 176.600 -0.078 0.000 1.055 19 E CA -0.152 56.273 56.400 0.042 0.000 0.843 19 E CB 0.317 30.029 29.700 0.021 0.000 1.067 19 E HN 0.514 nan 8.360 nan 0.000 0.398 20 H N 2.249 121.221 119.070 -0.164 0.000 2.508 20 H HA 0.304 4.860 4.556 0.000 0.000 0.344 20 H C -0.431 174.734 175.328 -0.272 0.000 1.192 20 H CA -0.564 55.373 56.048 -0.185 0.000 1.290 20 H CB 1.215 30.888 29.762 -0.148 0.000 1.571 20 H HN 0.455 nan 8.280 nan 0.000 0.555 21 E N 1.501 121.662 120.200 -0.066 0.000 2.210 21 E HA 0.360 4.710 4.350 0.000 0.000 0.266 21 E C -1.273 175.251 176.600 -0.128 0.000 0.883 21 E CA -0.802 55.532 56.400 -0.110 0.000 0.761 21 E CB 1.499 31.142 29.700 -0.095 0.000 1.156 21 E HN 0.318 nan 8.360 nan 0.000 0.412 22 V N 3.788 123.622 119.914 -0.133 0.000 2.465 22 V HA 0.389 4.510 4.120 0.000 0.000 0.279 22 V C 0.110 175.999 176.094 -0.342 0.000 1.045 22 V CA -0.347 61.850 62.300 -0.171 0.000 0.938 22 V CB 1.298 33.213 31.823 0.153 0.000 0.986 22 V HN 0.699 nan 8.190 nan 0.000 0.467 23 E N 2.907 122.908 120.200 -0.332 0.000 2.340 23 E HA 0.436 4.786 4.350 0.000 0.000 0.273 23 E C -1.137 175.332 176.600 -0.218 0.000 0.891 23 E CA -0.949 55.233 56.400 -0.363 0.000 0.757 23 E CB 2.056 31.606 29.700 -0.249 0.000 1.231 23 E HN 0.606 nan 8.360 nan 0.000 0.439 24 K N 1.948 122.249 120.400 -0.166 0.000 2.297 24 K HA 0.206 4.526 4.320 0.000 0.000 0.286 24 K C -0.582 175.978 176.600 -0.067 0.000 1.053 24 K CA -0.470 55.791 56.287 -0.043 0.000 0.940 24 K CB 1.279 33.798 32.500 0.033 0.000 1.019 24 K HN 0.265 nan 8.250 nan 0.000 0.475 25 V N 5.221 125.100 119.914 -0.058 0.000 2.441 25 V HA -0.065 4.055 4.120 0.000 0.000 0.279 25 V C 0.747 176.820 176.094 -0.035 0.000 0.990 25 V CA 0.462 62.733 62.300 -0.047 0.000 1.116 25 V CB -0.600 31.202 31.823 -0.035 0.000 0.977 25 V HN 0.615 nan 8.190 nan 0.000 0.470 26 R N 3.577 124.056 120.500 -0.036 0.000 2.298 26 R HA 0.261 4.601 4.340 0.000 0.000 0.310 26 R C 0.429 176.718 176.300 -0.019 0.000 1.068 26 R CA -0.296 55.788 56.100 -0.028 0.000 0.957 26 R CB 0.698 30.979 30.300 -0.031 0.000 1.003 26 R HN 0.710 nan 8.270 nan 0.000 0.454 27 S N 1.565 117.256 115.700 -0.014 0.000 2.544 27 S HA 0.034 4.504 4.470 0.000 0.000 0.290 27 S C 0.697 175.293 174.600 -0.006 0.000 1.276 27 S CA -0.388 57.807 58.200 -0.008 0.000 1.075 27 S CB 0.877 64.073 63.200 -0.005 0.000 0.849 27 S HN 0.724 nan 8.310 nan 0.000 0.494 28 G N 2.354 111.153 108.800 -0.003 0.000 2.539 28 G HA2 0.346 4.306 3.960 0.000 0.000 0.258 28 G HA3 0.346 4.306 3.960 0.000 0.000 0.258 28 G C -0.108 174.792 174.900 0.001 0.000 1.202 28 G CA -0.678 44.421 45.100 -0.001 0.000 0.851 28 G HN 0.632 nan 8.290 nan 0.000 0.556 29 R N -0.143 120.357 120.500 -0.000 0.000 2.500 29 R HA 0.213 4.553 4.340 0.000 0.000 0.275 29 R C 0.207 176.509 176.300 0.004 0.000 1.051 29 R CA -0.367 55.733 56.100 0.001 0.000 1.088 29 R CB 0.745 31.044 30.300 -0.002 0.000 1.063 29 R HN 0.592 nan 8.270 nan 0.000 0.511 30 Q N 0.183 119.985 119.800 0.004 0.000 2.299 30 Q HA 0.075 4.415 4.340 0.000 0.000 0.246 30 Q C 0.958 176.960 176.000 0.004 0.000 0.935 30 Q CA -0.023 55.784 55.803 0.007 0.000 0.887 30 Q CB 1.693 30.436 28.738 0.007 0.000 1.223 30 Q HN 0.765 nan 8.270 nan 0.000 0.439 31 T N -2.229 112.329 114.554 0.007 0.000 3.035 31 T HA 0.107 4.457 4.350 0.000 0.000 0.259 31 T C 1.275 175.974 174.700 -0.002 0.000 1.078 31 T CA 0.571 62.674 62.100 0.004 0.000 1.132 31 T CB -0.028 68.846 68.868 0.010 0.000 0.900 31 T HN 0.952 nan 8.240 nan 0.000 0.480 32 G N 1.373 110.171 108.800 -0.003 0.000 2.153 32 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 32 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 32 G C 0.524 175.413 174.900 -0.020 0.000 0.994 32 G CA 0.575 45.665 45.100 -0.017 0.000 0.698 32 G HN 0.567 nan 8.290 nan 0.000 0.521 33 M N -1.234 118.363 119.600 -0.003 0.000 2.347 33 M HA 0.273 4.753 4.480 0.000 0.000 0.324 33 M C 0.906 177.221 176.300 0.026 0.000 1.028 33 M CA -0.208 55.094 55.300 0.003 0.000 0.988 33 M CB 0.567 33.173 32.600 0.009 0.000 1.528 33 M HN 0.007 nan 8.290 nan 0.000 0.550 34 K N -0.001 120.421 120.400 0.037 0.000 2.149 34 K HA -0.043 4.277 4.320 0.000 0.000 0.245 34 K C 0.390 177.057 176.600 0.111 0.000 1.024 34 K CA 0.023 56.364 56.287 0.090 0.000 0.899 34 K CB 0.253 32.813 32.500 0.100 0.000 1.038 34 K HN 0.190 nan 8.250 nan 0.000 0.496 35 W N 1.748 123.060 121.300 0.019 0.000 2.338 35 W HA -0.231 4.429 4.660 0.000 0.000 0.304 35 W C 1.475 178.016 176.519 0.037 0.000 1.212 35 W CA 1.305 58.664 57.345 0.024 0.000 1.264 35 W CB -0.289 29.189 29.460 0.029 0.000 1.142 35 W HN 0.587 nan 8.180 nan 0.000 0.512 36 I N 1.524 122.043 120.570 -0.084 0.000 2.264 36 I HA -0.308 3.862 4.170 0.000 0.000 0.248 36 I C 1.944 177.878 176.117 -0.305 0.000 1.111 36 I CA 2.147 63.246 61.300 -0.335 0.000 1.382 36 I CB -0.733 37.292 38.000 0.041 0.000 1.060 36 I HN 0.010 nan 8.210 nan 0.000 0.418 37 D N 0.091 120.385 120.400 -0.177 0.000 2.144 37 D HA -0.164 4.476 4.640 0.000 0.000 0.200 37 D C 2.294 178.442 176.300 -0.252 0.000 0.978 37 D CA 1.055 54.952 54.000 -0.172 0.000 0.833 37 D CB -0.152 40.594 40.800 -0.089 0.000 0.961 37 D HN 0.436 nan 8.370 nan 0.000 0.470 38 R N 0.591 120.927 120.500 -0.274 0.000 2.062 38 R HA -0.073 4.267 4.340 0.000 0.000 0.229 38 R C 2.406 178.484 176.300 -0.370 0.000 1.128 38 R CA 0.750 56.693 56.100 -0.263 0.000 0.960 38 R CB -0.278 29.913 30.300 -0.182 0.000 0.855 38 R HN 0.196 nan 8.270 nan 0.000 0.432 39 Q N 1.079 120.538 119.800 -0.569 0.000 2.181 39 Q HA -0.227 4.113 4.340 0.000 0.000 0.205 39 Q C 2.182 177.794 176.000 -0.646 0.000 0.980 39 Q CA 1.541 57.027 55.803 -0.528 0.000 0.862 39 Q CB 0.012 28.326 28.738 -0.708 0.000 0.905 39 Q HN 0.207 nan 8.270 nan 0.000 0.429 40 R N 0.219 120.177 120.500 -0.905 0.000 2.073 40 R HA -0.176 4.164 4.340 0.000 0.000 0.234 40 R C 1.880 177.723 176.300 -0.762 0.000 1.134 40 R CA 1.943 57.184 56.100 -1.432 0.000 0.952 40 R CB -0.049 29.714 30.300 -0.896 0.000 0.850 40 R HN 0.356 nan 8.270 nan 0.000 0.433 41 E N -0.188 119.741 120.200 -0.452 0.000 2.028 41 E HA -0.195 4.155 4.350 0.000 0.000 0.191 41 E C 2.254 178.716 176.600 -0.231 0.000 0.988 41 E CA 0.956 57.189 56.400 -0.278 0.000 0.799 41 E CB -0.135 29.448 29.700 -0.195 0.000 0.755 41 E HN 0.279 nan 8.360 nan 0.000 0.447 42 R N 0.776 121.141 120.500 -0.225 0.000 2.103 42 R HA -0.157 4.183 4.340 0.000 0.000 0.234 42 R C 1.953 178.183 176.300 -0.116 0.000 1.132 42 R CA 1.863 57.878 56.100 -0.142 0.000 0.925 42 R CB -0.207 30.021 30.300 -0.118 0.000 0.842 42 R HN 0.100 nan 8.270 nan 0.000 0.430 43 N N 0.242 118.861 118.700 -0.135 0.000 2.381 43 N HA -0.050 4.690 4.740 0.000 0.000 0.182 43 N C -0.046 175.452 175.510 -0.019 0.000 1.025 43 N CA 0.602 53.638 53.050 -0.024 0.000 0.888 43 N CB 0.047 38.622 38.487 0.147 0.000 0.965 43 N HN 0.018 nan 8.380 nan 0.000 0.438 44 S N -0.270 115.354 115.700 -0.127 0.000 2.505 44 S HA 0.566 5.036 4.470 0.000 0.000 0.276 44 S C 0.797 175.373 174.600 -0.040 0.000 1.274 44 S CA -0.309 57.850 58.200 -0.068 0.000 1.053 44 S CB 1.291 64.409 63.200 -0.137 0.000 0.919 44 S HN 0.426 nan 8.310 nan 0.000 0.490 45 G N 2.067 110.864 108.800 -0.006 0.000 3.039 45 G HA2 0.529 4.489 3.960 0.000 0.000 0.202 45 G HA3 0.529 4.489 3.960 0.000 0.000 0.202 45 G C -0.795 174.105 174.900 0.001 0.000 1.151 45 G CA -0.839 44.257 45.100 -0.007 0.000 0.836 45 G HN 0.608 nan 8.290 nan 0.000 0.598 46 I N 2.021 122.593 120.570 0.003 0.000 2.588 46 I HA 0.423 4.593 4.170 0.000 0.000 0.283 46 I C 1.226 177.349 176.117 0.010 0.000 1.119 46 I CA 1.173 62.475 61.300 0.004 0.000 1.419 46 I CB 0.363 38.364 38.000 0.003 0.000 1.394 46 I HN 1.143 nan 8.210 nan 0.000 0.562 47 G N 5.234 114.040 108.800 0.009 0.000 2.693 47 G HA2 -0.305 3.655 3.960 0.000 0.000 0.226 47 G HA3 -0.305 3.655 3.960 0.000 0.000 0.226 47 G C -0.212 174.699 174.900 0.018 0.000 1.354 47 G CA -0.367 44.740 45.100 0.012 0.000 0.873 47 G HN 0.851 nan 8.290 nan 0.000 0.562 48 N N 0.678 119.389 118.700 0.019 0.000 2.353 48 N HA 0.201 4.941 4.740 0.000 0.000 0.248 48 N C 0.588 176.122 175.510 0.041 0.000 1.240 48 N CA 0.913 53.978 53.050 0.026 0.000 0.862 48 N CB 0.369 38.867 38.487 0.019 0.000 1.086 48 N HN 0.436 nan 8.380 nan 0.000 0.453 49 D N 2.336 122.772 120.400 0.061 0.000 2.424 49 D HA 0.199 4.839 4.640 0.000 0.000 0.220 49 D C 1.277 177.647 176.300 0.116 0.000 1.150 49 D CA 0.573 54.640 54.000 0.112 0.000 0.831 49 D CB -0.332 40.563 40.800 0.158 0.000 0.981 49 D HN 0.745 nan 8.370 nan 0.000 0.500 50 G N 3.036 111.861 108.800 0.041 0.000 2.561 50 G HA2 -0.449 3.511 3.960 0.000 0.000 0.289 50 G HA3 -0.449 3.511 3.960 0.000 0.000 0.289 50 G C 1.188 176.040 174.900 -0.081 0.000 1.169 50 G CA 0.718 45.807 45.100 -0.019 0.000 0.980 50 G HN 0.386 nan 8.290 nan 0.000 0.550 51 K N 0.053 120.318 120.400 -0.225 0.000 2.103 51 K HA 0.059 4.379 4.320 0.000 0.000 0.207 51 K C 2.257 178.673 176.600 -0.307 0.000 1.048 51 K CA 2.346 58.436 56.287 -0.329 0.000 0.930 51 K CB -0.377 31.809 32.500 -0.524 0.000 0.716 51 K HN 0.455 nan 8.250 nan 0.000 0.444 52 F N 1.716 121.653 119.950 -0.023 0.000 2.771 52 F HA 0.041 4.568 4.527 0.000 0.000 0.299 52 F C 1.436 177.222 175.800 -0.023 0.000 1.177 52 F CA 0.112 58.094 58.000 -0.031 0.000 1.450 52 F CB 0.247 39.220 39.000 -0.045 0.000 1.114 52 F HN 0.016 nan 8.300 nan 0.000 0.587 53 S N -1.067 114.688 115.700 0.090 0.000 2.540 53 S HA 0.109 4.579 4.470 0.000 0.000 0.218 53 S C 0.727 175.344 174.600 0.027 0.000 0.977 53 S CA -0.292 57.942 58.200 0.058 0.000 0.918 53 S CB 0.093 63.318 63.200 0.041 0.000 0.806 53 S HN 0.173 nan 8.310 nan 0.000 0.496 54 K N 1.634 122.041 120.400 0.011 0.000 2.102 54 K HA 0.502 4.822 4.320 0.000 0.000 0.244 54 K C -0.256 176.351 176.600 0.011 0.000 1.021 54 K CA -0.458 55.829 56.287 -0.001 0.000 0.913 54 K CB 1.015 33.501 32.500 -0.022 0.000 1.062 54 K HN 0.090 nan 8.250 nan 0.000 0.485 55 V N -1.294 118.624 119.914 0.007 0.000 2.789 55 V HA 0.409 4.529 4.120 0.000 0.000 0.311 55 V C -2.565 173.533 176.094 0.006 0.000 1.073 55 V CA -2.307 59.999 62.300 0.010 0.000 0.921 55 V CB 0.871 32.700 31.823 0.009 0.000 1.009 55 V HN 0.632 nan 8.190 nan 0.000 0.426 56 P HA 0.253 nan 4.420 nan 0.000 0.263 56 P C 0.515 177.817 177.300 0.003 0.000 1.162 56 P CA 1.022 64.126 63.100 0.006 0.000 0.758 56 P CB 0.107 31.812 31.700 0.008 0.000 0.773 57 G N 1.594 110.396 108.800 0.002 0.000 2.616 57 G HA2 0.474 4.434 3.960 0.000 0.000 0.268 57 G HA3 0.474 4.434 3.960 0.000 0.000 0.268 57 G C 0.686 175.587 174.900 0.001 0.000 1.213 57 G CA -0.239 44.862 45.100 0.001 0.000 0.926 57 G HN 0.657 nan 8.290 nan 0.000 0.523 58 G N -1.096 107.705 108.800 0.001 0.000 2.393 58 G HA2 0.372 4.332 3.960 0.000 0.000 0.268 58 G HA3 0.372 4.332 3.960 0.000 0.000 0.268 58 G C -0.370 174.530 174.900 0.000 0.000 1.472 58 G CA -0.090 45.010 45.100 0.001 0.000 1.059 58 G HN 0.537 nan 8.290 nan 0.000 0.555 59 D N -1.370 119.029 120.400 -0.000 0.000 2.523 59 D HA 0.446 5.086 4.640 0.000 0.000 0.236 59 D C -0.635 175.664 176.300 -0.001 0.000 1.094 59 D CA -0.595 53.404 54.000 -0.001 0.000 0.942 59 D CB 2.252 43.050 40.800 -0.003 0.000 1.447 59 D HN 0.081 nan 8.370 nan 0.000 0.479 60 K N 1.325 121.724 120.400 -0.002 0.000 2.118 60 K HA 0.293 4.613 4.320 0.000 0.000 0.267 60 K C -1.378 175.221 176.600 -0.002 0.000 0.991 60 K CA -1.515 54.771 56.287 -0.001 0.000 0.916 60 K CB 0.924 33.424 32.500 -0.000 0.000 1.041 60 K HN 0.047 nan 8.250 nan 0.000 0.455 61 P HA -0.149 nan 4.420 nan 0.000 0.217 61 P C -0.465 176.834 177.300 -0.002 0.000 1.151 61 P CA 1.282 64.382 63.100 0.000 0.000 0.849 61 P CB 0.280 31.982 31.700 0.003 0.000 0.787 62 T N 0.443 114.995 114.554 -0.003 0.000 2.952 62 T HA 0.319 4.669 4.350 0.000 0.000 0.305 62 T C -0.382 174.308 174.700 -0.017 0.000 1.064 62 T CA -0.818 61.277 62.100 -0.009 0.000 1.008 62 T CB 2.325 71.192 68.868 -0.002 0.000 1.078 62 T HN -0.164 nan 8.240 nan 0.000 0.459 63 K N 2.125 122.505 120.400 -0.032 0.000 2.087 63 K HA 0.502 4.822 4.320 0.000 0.000 0.255 63 K C 0.218 176.773 176.600 -0.075 0.000 0.988 63 K CA -0.694 55.566 56.287 -0.044 0.000 0.915 63 K CB 1.647 34.118 32.500 -0.048 0.000 1.043 63 K HN 0.470 nan 8.250 nan 0.000 0.457 64 K N 0.566 120.919 120.400 -0.078 0.000 2.117 64 K HA 0.175 4.495 4.320 0.000 0.000 0.240 64 K C -0.061 176.407 176.600 -0.221 0.000 1.031 64 K CA -0.237 55.975 56.287 -0.125 0.000 0.909 64 K CB 0.481 32.942 32.500 -0.064 0.000 1.097 64 K HN 0.365 nan 8.250 nan 0.000 0.492 65 T N 1.630 115.953 114.554 -0.386 0.000 2.737 65 T HA 0.009 4.359 4.350 0.000 0.000 0.296 65 T C -0.491 174.047 174.700 -0.270 0.000 0.922 65 T CA 0.002 61.799 62.100 -0.506 0.000 1.079 65 T CB 0.145 68.316 68.868 -1.160 0.000 0.892 65 T HN 0.331 nan 8.240 nan 0.000 0.514 66 D N 4.890 125.182 120.400 -0.180 0.000 2.505 66 D HA 0.349 4.989 4.640 0.000 0.000 0.242 66 D C -0.482 175.764 176.300 -0.089 0.000 1.136 66 D CA -0.279 53.664 54.000 -0.094 0.000 0.954 66 D CB -0.071 40.689 40.800 -0.066 0.000 1.002 66 D HN 0.420 nan 8.370 nan 0.000 0.512 67 L N 1.641 122.806 121.223 -0.097 0.000 2.323 67 L HA 0.541 4.881 4.340 0.000 0.000 0.265 67 L C 0.377 177.117 176.870 -0.217 0.000 1.012 67 L CA -1.022 53.711 54.840 -0.177 0.000 0.820 67 L CB 2.238 44.118 42.059 -0.298 0.000 1.334 67 L HN -0.139 nan 8.230 nan 0.000 0.427 68 K N 1.272 121.496 120.400 -0.294 0.000 2.244 68 K HA 0.474 4.794 4.320 0.000 0.000 0.260 68 K C -1.745 174.628 176.600 -0.379 0.000 0.951 68 K CA -0.609 55.550 56.287 -0.213 0.000 0.826 68 K CB 1.756 34.188 32.500 -0.113 0.000 1.108 68 K HN 0.296 nan 8.250 nan 0.000 0.433 69 Y N 2.154 122.344 120.300 -0.184 0.000 2.417 69 Y HA 0.279 4.829 4.550 0.000 0.000 0.336 69 Y C 0.296 176.223 175.900 0.044 0.000 0.961 69 Y CA -0.724 57.278 58.100 -0.164 0.000 1.215 69 Y CB 0.949 39.105 38.460 -0.507 0.000 1.120 69 Y HN 0.191 nan 8.280 nan 0.000 0.499 70 R N 2.107 122.693 120.500 0.143 0.000 2.265 70 R HA 0.318 4.658 4.340 0.000 0.000 0.319 70 R C -0.689 175.620 176.300 0.014 0.000 1.006 70 R CA -0.608 55.554 56.100 0.103 0.000 0.880 70 R CB 1.272 31.568 30.300 -0.007 0.000 1.077 70 R HN 0.736 nan 8.270 nan 0.000 0.454 71 C N 3.469 122.720 119.300 -0.081 0.000 2.566 71 C HA 0.213 4.673 4.460 0.000 0.000 0.393 71 C C 1.996 176.831 174.990 -0.259 0.000 1.309 71 C CA -0.321 58.416 59.018 -0.469 0.000 1.801 71 C CB -0.482 27.062 27.740 -0.328 0.000 2.493 71 C HN 1.011 nan 8.230 nan 0.000 0.575 72 G N 3.606 112.246 108.800 -0.267 0.000 2.448 72 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 72 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 72 G C 1.385 176.219 174.900 -0.110 0.000 1.127 72 G CA 1.236 46.250 45.100 -0.143 0.000 0.766 72 G HN 0.859 nan 8.290 nan 0.000 0.552 73 E N 0.176 120.300 120.200 -0.126 0.000 2.014 73 E HA -0.107 4.243 4.350 0.000 0.000 0.190 73 E C 2.396 178.955 176.600 -0.068 0.000 0.980 73 E CA 1.523 57.874 56.400 -0.082 0.000 0.807 73 E CB -0.636 29.019 29.700 -0.075 0.000 0.770 73 E HN 0.384 nan 8.360 nan 0.000 0.451 74 C N -0.519 118.737 119.300 -0.073 0.000 2.754 74 C HA 0.635 5.095 4.460 0.000 0.000 0.276 74 C C 1.793 176.747 174.990 -0.059 0.000 1.264 74 C CA 0.014 58.998 59.018 -0.056 0.000 1.700 74 C CB -0.846 26.867 27.740 -0.045 0.000 1.885 74 C HN 0.615 nan 8.230 nan 0.000 0.607 75 G N 1.344 110.105 108.800 -0.065 0.000 2.200 75 G HA2 -0.283 3.677 3.960 0.000 0.000 0.267 75 G HA3 -0.283 3.677 3.960 0.000 0.000 0.267 75 G C 0.005 174.883 174.900 -0.037 0.000 0.993 75 G CA 0.721 45.789 45.100 -0.054 0.000 0.701 75 G HN 0.765 nan 8.290 nan 0.000 0.524 76 K N 0.364 120.748 120.400 -0.026 0.000 2.143 76 K HA 0.690 5.010 4.320 0.000 0.000 0.272 76 K C 0.556 177.245 176.600 0.148 0.000 1.001 76 K CA 0.041 56.319 56.287 -0.015 0.000 0.915 76 K CB 1.622 33.999 32.500 -0.204 0.000 1.047 76 K HN 0.355 nan 8.250 nan 0.000 0.458 77 A N 2.493 125.412 122.820 0.164 0.000 2.256 77 A HA 0.497 4.817 4.320 0.000 0.000 0.318 77 A C -0.705 177.132 177.584 0.421 0.000 1.103 77 A CA -0.464 51.725 52.037 0.253 0.000 0.860 77 A CB 0.561 19.631 19.000 0.116 0.000 1.182 77 A HN 0.964 nan 8.150 nan 0.000 0.501 78 H N -0.991 118.244 119.070 0.275 0.000 3.037 78 H HA 0.635 5.191 4.556 0.000 0.000 0.355 78 H C -2.079 173.404 175.328 0.258 0.000 1.263 78 H CA -0.896 55.287 56.048 0.225 0.000 1.129 78 H CB 0.525 30.340 29.762 0.088 0.000 1.861 78 H HN 0.509 nan 8.280 nan 0.000 0.546 79 L N 1.605 122.936 121.223 0.179 0.000 2.352 79 L HA 0.659 4.999 4.340 0.000 0.000 0.269 79 L C 0.386 177.363 176.870 0.178 0.000 1.034 79 L CA -0.858 54.078 54.840 0.161 0.000 0.806 79 L CB 1.578 43.718 42.059 0.134 0.000 1.244 79 L HN 0.534 nan 8.230 nan 0.000 0.447 80 R N 0.030 120.660 120.500 0.216 0.000 2.836 80 R HA 0.342 4.682 4.340 0.000 0.000 0.269 80 R C -1.078 175.339 176.300 0.195 0.000 1.010 80 R CA -1.012 55.189 56.100 0.168 0.000 0.930 80 R CB 2.075 32.416 30.300 0.069 0.000 1.218 80 R HN 0.527 nan 8.270 nan 0.000 0.473 81 E N 0.219 120.521 120.200 0.170 0.000 2.413 81 E HA 0.120 4.470 4.350 0.000 0.000 0.263 81 E C -0.195 176.560 176.600 0.259 0.000 1.015 81 E CA 0.088 56.590 56.400 0.170 0.000 0.916 81 E CB 0.919 30.705 29.700 0.144 0.000 0.947 81 E HN 0.653 nan 8.360 nan 0.000 0.440 82 G N 2.659 111.568 108.800 0.182 0.000 2.531 82 G HA2 0.484 4.444 3.960 0.000 0.000 0.313 82 G HA3 0.484 4.444 3.960 0.000 0.000 0.313 82 G C -1.550 173.495 174.900 0.243 0.000 1.238 82 G CA -0.711 44.456 45.100 0.113 0.000 0.994 82 G HN 0.654 nan 8.290 nan 0.000 0.493 83 W N -0.645 120.677 121.300 0.037 0.000 3.129 83 W HA 0.659 5.319 4.660 0.000 0.000 0.333 83 W C -0.229 176.296 176.519 0.011 0.000 1.141 83 W CA -1.631 55.726 57.345 0.020 0.000 1.224 83 W CB 0.946 30.415 29.460 0.015 0.000 1.393 83 W HN 0.498 nan 8.180 nan 0.000 0.499 84 R N 2.645 123.207 120.500 0.103 0.000 2.494 84 R HA 0.338 4.678 4.340 0.000 0.000 0.291 84 R C -0.254 176.072 176.300 0.043 0.000 0.953 84 R CA 1.081 57.199 56.100 0.030 0.000 1.098 84 R CB 0.125 30.462 30.300 0.062 0.000 0.911 84 R HN 0.658 nan 8.270 nan 0.000 0.407 85 A N 2.071 124.860 122.820 -0.052 0.000 2.509 85 A HA 0.395 4.715 4.320 0.000 0.000 0.282 85 A C 0.835 178.394 177.584 -0.043 0.000 1.054 85 A CA -0.357 51.664 52.037 -0.027 0.000 0.820 85 A CB 1.518 20.460 19.000 -0.097 0.000 1.333 85 A HN 0.771 nan 8.150 nan 0.000 0.409 86 G N 0.988 109.781 108.800 -0.011 0.000 2.469 86 G HA2 -0.002 3.958 3.960 0.000 0.000 0.220 86 G HA3 -0.002 3.958 3.960 0.000 0.000 0.220 86 G C 0.821 175.705 174.900 -0.027 0.000 1.136 86 G CA 1.302 46.393 45.100 -0.015 0.000 0.759 86 G HN 0.802 nan 8.290 nan 0.000 0.562 87 R N -1.504 118.978 120.500 -0.030 0.000 2.643 87 R HA 0.563 4.903 4.340 0.000 0.000 0.269 87 R C -2.353 173.908 176.300 -0.064 0.000 1.037 87 R CA -0.830 55.246 56.100 -0.040 0.000 0.894 87 R CB 1.650 31.937 30.300 -0.023 0.000 1.238 87 R HN 0.110 nan 8.270 nan 0.000 0.459 88 L N 2.365 123.528 121.223 -0.100 0.000 2.439 88 L HA 0.481 4.821 4.340 0.000 0.000 0.270 88 L C -1.516 175.214 176.870 -0.233 0.000 0.972 88 L CA -0.051 54.676 54.840 -0.188 0.000 0.836 88 L CB 2.024 43.921 42.059 -0.271 0.000 1.255 88 L HN 0.645 nan 8.230 nan 0.000 0.404 89 E N 4.580 124.629 120.200 -0.251 0.000 2.234 89 E HA 0.442 4.793 4.350 0.000 0.000 0.266 89 E C -1.437 175.017 176.600 -0.242 0.000 0.877 89 E CA -0.587 55.717 56.400 -0.160 0.000 0.758 89 E CB 1.849 31.532 29.700 -0.029 0.000 1.170 89 E HN 0.333 nan 8.360 nan 0.000 0.415 90 F N 1.378 121.351 119.950 0.039 0.000 2.384 90 F HA 0.170 4.697 4.527 0.000 0.000 0.338 90 F C 0.901 176.732 175.800 0.051 0.000 1.103 90 F CA -0.501 57.532 58.000 0.054 0.000 1.157 90 F CB 0.764 39.790 39.000 0.043 0.000 1.167 90 F HN 0.193 nan 8.300 nan 0.000 0.529 91 Q N 3.358 123.294 119.800 0.227 0.000 2.421 91 Q HA 0.320 4.660 4.340 0.000 0.000 0.242 91 Q C -0.526 175.564 176.000 0.151 0.000 1.024 91 Q CA -0.337 55.556 55.803 0.150 0.000 0.891 91 Q CB 0.946 29.752 28.738 0.112 0.000 1.222 91 Q HN 0.724 nan 8.270 nan 0.000 0.483 92 E N 0.000 120.272 120.200 0.121 0.000 2.725 92 E HA 0.000 4.350 4.350 0.000 0.000 0.291 92 E CA 0.000 56.453 56.400 0.088 0.000 0.976 92 E CB 0.000 29.746 29.700 0.077 0.000 0.812 92 E HN 0.000 nan 8.360 nan 0.000 0.440