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 3jtn_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIIYQFHSFE DIIQLSESLQ RIGITGGTVY HYDGQYFLSL EDLGSHTAEG DATA SEQUENCE VVAVLAEYGN PTTLTIYRLQ EYGKLIMDGN AVETIQTHF 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.362 176.300 0.104 0.000 2.045 2 D CA 0.000 54.047 54.000 0.077 0.000 0.868 2 D CB 0.000 40.837 40.800 0.062 0.000 0.688 3 I N 1.669 122.315 120.570 0.128 0.000 2.378 3 I HA 0.521 4.691 4.170 0.001 0.000 0.291 3 I C -0.392 175.864 176.117 0.232 0.000 0.992 3 I CA -0.646 60.761 61.300 0.178 0.000 1.154 3 I CB 1.573 39.661 38.000 0.146 0.000 1.315 3 I HN -0.224 nan 8.210 nan 0.000 0.448 4 I N 6.283 127.033 120.570 0.300 0.000 2.548 4 I HA 0.356 4.526 4.170 0.001 0.000 0.287 4 I C -1.280 175.099 176.117 0.437 0.000 1.103 4 I CA -0.535 60.975 61.300 0.350 0.000 1.049 4 I CB 2.116 40.260 38.000 0.240 0.000 1.232 4 I HN 0.470 nan 8.210 nan 0.000 0.429 5 Y N 4.462 124.881 120.300 0.198 0.000 2.429 5 Y HA 0.377 4.928 4.550 0.001 0.000 0.342 5 Y C 0.121 175.954 175.900 -0.111 0.000 1.004 5 Y CA -0.783 57.286 58.100 -0.052 0.000 1.075 5 Y CB 2.186 40.471 38.460 -0.291 0.000 1.214 5 Y HN 0.509 nan 8.280 nan 0.000 0.455 6 Q N 1.953 121.585 119.800 -0.280 0.000 2.221 6 Q HA 0.585 4.926 4.340 0.001 0.000 0.242 6 Q C -1.867 173.747 176.000 -0.644 0.000 0.940 6 Q CA -0.561 54.946 55.803 -0.493 0.000 0.896 6 Q CB 1.713 30.171 28.738 -0.466 0.000 1.226 6 Q HN 0.532 nan 8.270 nan 0.000 0.463 7 F N -0.329 119.524 119.950 -0.163 0.000 2.565 7 F HA 0.203 4.730 4.527 0.000 0.000 0.313 7 F C 0.815 176.643 175.800 0.046 0.000 1.091 7 F CA -0.894 57.113 58.000 0.011 0.000 0.915 7 F CB 1.587 40.609 39.000 0.036 0.000 1.208 7 F HN 0.849 nan 8.300 nan 0.000 0.453 8 H N 1.213 120.387 119.070 0.174 0.000 2.293 8 H HA -0.007 4.549 4.556 0.001 0.000 0.300 8 H C 0.403 175.838 175.328 0.178 0.000 1.082 8 H CA 1.746 57.867 56.048 0.122 0.000 1.308 8 H CB 0.246 30.066 29.762 0.096 0.000 1.375 8 H HN 0.443 nan 8.280 nan 0.000 0.495 9 S N -2.142 113.595 115.700 0.062 0.000 2.627 9 S HA 0.165 4.636 4.470 0.001 0.000 0.283 9 S C 0.499 175.151 174.600 0.087 0.000 1.127 9 S CA -0.444 57.783 58.200 0.045 0.000 0.863 9 S CB 0.608 63.783 63.200 -0.042 0.000 1.121 9 S HN 0.238 nan 8.310 nan 0.000 0.479 10 F N 1.286 121.143 119.950 -0.155 0.000 2.333 10 F HA 0.004 4.531 4.527 0.001 0.000 0.300 10 F C 2.080 177.658 175.800 -0.370 0.000 1.083 10 F CA 1.684 59.364 58.000 -0.533 0.000 1.395 10 F CB -0.233 38.205 39.000 -0.937 0.000 1.056 10 F HN 0.832 nan 8.300 nan 0.000 0.529 11 E N -0.165 119.954 120.200 -0.135 0.000 2.153 11 E HA -0.213 4.138 4.350 0.001 0.000 0.194 11 E C 1.684 178.153 176.600 -0.218 0.000 0.988 11 E CA 1.210 57.512 56.400 -0.162 0.000 0.811 11 E CB -0.186 29.511 29.700 -0.005 0.000 0.746 11 E HN 0.470 nan 8.360 nan 0.000 0.466 12 D N 0.454 120.786 120.400 -0.113 0.000 2.219 12 D HA -0.112 4.528 4.640 0.001 0.000 0.205 12 D C 1.874 177.969 176.300 -0.341 0.000 0.970 12 D CA 0.790 54.797 54.000 0.012 0.000 0.851 12 D CB 0.059 41.044 40.800 0.308 0.000 0.943 12 D HN 0.273 nan 8.370 nan 0.000 0.488 13 I N 0.389 120.513 120.570 -0.743 0.000 2.500 13 I HA -0.132 4.038 4.170 0.001 0.000 0.252 13 I C 2.351 177.919 176.117 -0.915 0.000 1.142 13 I CA 0.399 61.049 61.300 -1.082 0.000 1.451 13 I CB 0.022 37.209 38.000 -1.355 0.000 1.093 13 I HN -0.087 nan 8.210 nan 0.000 0.430 14 I N 0.594 120.627 120.570 -0.896 0.000 2.202 14 I HA -0.296 3.874 4.170 0.001 0.000 0.242 14 I C 2.634 178.439 176.117 -0.520 0.000 1.091 14 I CA 1.493 62.334 61.300 -0.765 0.000 1.368 14 I CB -0.252 37.249 38.000 -0.830 0.000 1.058 14 I HN 0.262 nan 8.210 nan 0.000 0.410 15 Q N 0.115 119.664 119.800 -0.418 0.000 2.020 15 Q HA -0.253 4.088 4.340 0.001 0.000 0.202 15 Q C 2.294 177.879 176.000 -0.692 0.000 0.982 15 Q CA 1.645 57.257 55.803 -0.318 0.000 0.838 15 Q CB -0.371 28.347 28.738 -0.034 0.000 0.899 15 Q HN 0.366 nan 8.270 nan 0.000 0.423 16 L N 0.819 121.337 121.223 -1.176 0.000 2.034 16 L HA -0.275 4.066 4.340 0.001 0.000 0.217 16 L C 2.075 178.544 176.870 -0.668 0.000 1.077 16 L CA 2.067 56.088 54.840 -1.365 0.000 0.769 16 L CB -0.761 40.773 42.059 -0.876 0.000 0.890 16 L HN 0.044 nan 8.230 nan 0.000 0.435 17 S N -0.632 114.757 115.700 -0.519 0.000 2.387 17 S HA -0.255 4.216 4.470 0.001 0.000 0.230 17 S C 1.826 176.289 174.600 -0.228 0.000 1.035 17 S CA 1.385 59.385 58.200 -0.334 0.000 1.014 17 S CB -0.469 62.538 63.200 -0.321 0.000 0.836 17 S HN 0.646 nan 8.310 nan 0.000 0.466 18 E N 1.703 121.767 120.200 -0.227 0.000 2.077 18 E HA -0.068 4.283 4.350 0.001 0.000 0.193 18 E C 2.039 178.579 176.600 -0.100 0.000 0.989 18 E CA 1.552 57.879 56.400 -0.122 0.000 0.800 18 E CB -0.487 29.163 29.700 -0.083 0.000 0.746 18 E HN 0.368 nan 8.360 nan 0.000 0.452 19 S N -0.002 115.612 115.700 -0.143 0.000 2.357 19 S HA 0.001 4.472 4.470 0.001 0.000 0.221 19 S C 1.924 176.479 174.600 -0.075 0.000 1.031 19 S CA 0.935 59.094 58.200 -0.068 0.000 0.982 19 S CB -0.267 62.930 63.200 -0.006 0.000 0.853 19 S HN 0.261 nan 8.310 nan 0.000 0.458 20 L N 1.490 122.642 121.223 -0.119 0.000 2.042 20 L HA -0.194 4.147 4.340 0.001 0.000 0.210 20 L C 2.850 179.696 176.870 -0.040 0.000 1.076 20 L CA 1.564 56.356 54.840 -0.080 0.000 0.749 20 L CB -0.686 41.311 42.059 -0.104 0.000 0.893 20 L HN 0.423 nan 8.230 nan 0.000 0.432 21 Q N 0.318 120.086 119.800 -0.053 0.000 2.124 21 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 21 Q C 2.418 178.416 176.000 -0.003 0.000 0.977 21 Q CA 1.391 57.179 55.803 -0.025 0.000 0.850 21 Q CB -0.016 28.703 28.738 -0.032 0.000 0.901 21 Q HN 0.318 nan 8.270 nan 0.000 0.429 22 R N 0.736 121.231 120.500 -0.010 0.000 2.091 22 R HA -0.147 4.194 4.340 0.001 0.000 0.238 22 R C 2.066 178.387 176.300 0.035 0.000 1.136 22 R CA 1.691 57.795 56.100 0.007 0.000 0.959 22 R CB -0.388 29.911 30.300 -0.000 0.000 0.856 22 R HN 0.558 nan 8.270 nan 0.000 0.437 23 I N -2.696 117.897 120.570 0.040 0.000 3.826 23 I HA 0.292 4.462 4.170 0.001 0.000 0.319 23 I C 0.566 176.833 176.117 0.251 0.000 1.394 23 I CA 0.582 61.966 61.300 0.140 0.000 1.197 23 I CB 0.135 38.093 38.000 -0.071 0.000 1.096 23 I HN 0.273 nan 8.210 nan 0.000 0.409 24 G N 2.213 111.080 108.800 0.112 0.000 2.155 24 G HA2 -0.236 3.724 3.960 0.001 0.000 0.257 24 G HA3 -0.236 3.724 3.960 0.001 0.000 0.257 24 G C 0.012 174.947 174.900 0.058 0.000 0.983 24 G CA 0.125 45.267 45.100 0.069 0.000 0.676 24 G HN 0.407 nan 8.290 nan 0.000 0.528 25 I N 2.061 122.672 120.570 0.068 0.000 2.269 25 I HA 0.321 4.491 4.170 0.001 0.000 0.293 25 I C 1.230 177.352 176.117 0.008 0.000 1.106 25 I CA -0.075 61.252 61.300 0.045 0.000 1.248 25 I CB 0.213 38.243 38.000 0.051 0.000 1.444 25 I HN -0.015 nan 8.210 nan 0.000 0.497 26 T N 3.778 118.335 114.554 0.005 0.000 3.105 26 T HA 0.220 4.570 4.350 0.001 0.000 0.253 26 T C 1.279 175.974 174.700 -0.008 0.000 1.047 26 T CA 0.171 62.267 62.100 -0.006 0.000 0.944 26 T CB 0.547 69.414 68.868 -0.002 0.000 1.016 26 T HN 0.709 nan 8.240 nan 0.000 0.544 27 G N 0.610 109.408 108.800 -0.003 0.000 3.434 27 G HA2 0.590 4.550 3.960 0.001 0.000 0.192 27 G HA3 0.590 4.550 3.960 0.001 0.000 0.192 27 G C 0.344 175.239 174.900 -0.010 0.000 1.704 27 G CA 0.071 45.170 45.100 -0.001 0.000 0.936 27 G HN 0.676 nan 8.290 nan 0.000 0.623 28 G N -2.460 106.343 108.800 0.004 0.000 2.785 28 G HA2 0.276 4.236 3.960 0.001 0.000 0.686 28 G HA3 0.276 4.236 3.960 0.001 0.000 0.686 28 G C -0.532 174.362 174.900 -0.011 0.000 1.155 28 G CA -0.056 45.048 45.100 0.006 0.000 0.760 28 G HN 0.974 nan 8.290 nan 0.000 0.624 29 T N 1.624 116.176 114.554 -0.003 0.000 2.815 29 T HA 0.549 4.899 4.350 0.001 0.000 0.289 29 T C 0.327 174.944 174.700 -0.137 0.000 1.000 29 T CA -0.431 61.601 62.100 -0.112 0.000 0.958 29 T CB 1.671 70.447 68.868 -0.153 0.000 0.944 29 T HN 0.902 nan 8.240 nan 0.000 0.442 30 V N 5.051 124.883 119.914 -0.137 0.000 2.432 30 V HA 0.430 4.551 4.120 0.001 0.000 0.275 30 V C -0.851 175.215 176.094 -0.046 0.000 1.043 30 V CA -0.596 61.724 62.300 0.034 0.000 0.925 30 V CB 0.260 32.173 31.823 0.150 0.000 0.985 30 V HN 0.758 nan 8.190 nan 0.000 0.466 31 Y N 2.636 123.158 120.300 0.371 0.000 2.487 31 Y HA 0.571 5.121 4.550 0.000 0.000 0.337 31 Y C 0.031 176.222 175.900 0.485 0.000 1.076 31 Y CA -0.794 57.516 58.100 0.351 0.000 1.115 31 Y CB 1.556 40.157 38.460 0.235 0.000 1.235 31 Y HN 0.700 nan 8.280 nan 0.000 0.468 32 H N 1.995 121.315 119.070 0.416 0.000 2.539 32 H HA 0.440 4.996 4.556 0.000 0.000 0.332 32 H C -2.043 173.467 175.328 0.303 0.000 1.031 32 H CA -0.884 55.276 56.048 0.186 0.000 1.206 32 H CB 0.651 30.348 29.762 -0.108 0.000 1.446 32 H HN 0.603 nan 8.280 nan 0.000 0.496 33 Y N 4.043 124.221 120.300 -0.203 0.000 2.441 33 Y HA 0.244 4.795 4.550 0.001 0.000 0.334 33 Y C -0.487 175.338 175.900 -0.125 0.000 1.061 33 Y CA -1.054 56.971 58.100 -0.125 0.000 1.032 33 Y CB 1.324 39.696 38.460 -0.148 0.000 1.266 33 Y HN 0.917 nan 8.280 nan 0.000 0.441 34 D N 4.448 124.376 120.400 -0.786 0.000 2.723 34 D HA -0.155 4.485 4.640 0.001 0.000 0.236 34 D C 1.022 177.135 176.300 -0.313 0.000 1.138 34 D CA 2.463 56.115 54.000 -0.580 0.000 0.676 34 D CB -1.104 39.319 40.800 -0.628 0.000 1.069 34 D HN 1.561 nan 8.370 nan 0.000 0.430 35 G N -0.696 107.875 108.800 -0.383 0.000 2.168 35 G HA2 -0.351 3.610 3.960 0.001 0.000 0.257 35 G HA3 -0.351 3.610 3.960 0.001 0.000 0.257 35 G C 0.208 174.995 174.900 -0.188 0.000 0.997 35 G CA 0.805 45.791 45.100 -0.190 0.000 0.708 35 G HN 0.609 nan 8.290 nan 0.000 0.520 36 Q N -1.551 118.031 119.800 -0.364 0.000 2.451 36 Q HA 0.608 4.948 4.340 0.001 0.000 0.281 36 Q C -1.070 174.766 176.000 -0.275 0.000 1.099 36 Q CA -0.960 54.703 55.803 -0.233 0.000 0.806 36 Q CB 1.645 30.230 28.738 -0.255 0.000 1.419 36 Q HN 0.245 nan 8.270 nan 0.000 0.427 37 Y N 0.450 120.779 120.300 0.048 0.000 2.334 37 Y HA 0.437 4.987 4.550 0.001 0.000 0.328 37 Y C -0.518 175.402 175.900 0.032 0.000 1.130 37 Y CA -0.040 58.203 58.100 0.237 0.000 1.163 37 Y CB 0.808 39.453 38.460 0.308 0.000 1.207 37 Y HN 0.396 nan 8.280 nan 0.000 0.471 38 F N 2.928 123.212 119.950 0.555 0.000 2.551 38 F HA 0.542 5.069 4.527 0.000 0.000 0.316 38 F C -0.910 175.199 175.800 0.514 0.000 1.089 38 F CA -1.061 57.264 58.000 0.541 0.000 0.915 38 F CB 1.655 40.889 39.000 0.391 0.000 1.186 38 F HN 0.204 nan 8.300 nan 0.000 0.456 39 L N 2.173 123.835 121.223 0.733 0.000 2.346 39 L HA 0.713 5.053 4.340 0.001 0.000 0.276 39 L C -0.488 176.651 176.870 0.448 0.000 1.006 39 L CA -0.089 55.032 54.840 0.468 0.000 0.817 39 L CB 1.800 44.056 42.059 0.329 0.000 1.272 39 L HN 0.559 nan 8.230 nan 0.000 0.421 40 S N 5.394 121.295 115.700 0.335 0.000 2.473 40 S HA 0.775 5.245 4.470 0.001 0.000 0.307 40 S C -1.058 173.652 174.600 0.184 0.000 1.094 40 S CA -0.645 57.729 58.200 0.291 0.000 1.070 40 S CB 0.678 64.094 63.200 0.360 0.000 1.019 40 S HN 0.624 nan 8.310 nan 0.000 0.480 41 L N 4.167 125.483 121.223 0.154 0.000 2.362 41 L HA 0.562 4.903 4.340 0.001 0.000 0.271 41 L C 0.817 177.743 176.870 0.094 0.000 1.002 41 L CA -0.505 54.395 54.840 0.101 0.000 0.818 41 L CB 2.101 44.207 42.059 0.078 0.000 1.298 41 L HN 0.956 nan 8.230 nan 0.000 0.420 42 E N -0.307 119.938 120.200 0.074 0.000 2.354 42 E HA 0.075 4.425 4.350 0.001 0.000 0.203 42 E C -0.178 176.453 176.600 0.052 0.000 0.841 42 E CA -0.339 56.100 56.400 0.066 0.000 1.046 42 E CB 0.541 30.279 29.700 0.062 0.000 1.040 42 E HN 0.405 nan 8.360 nan 0.000 0.504 43 D N 0.516 120.943 120.400 0.045 0.000 2.280 43 D HA 0.212 4.852 4.640 0.001 0.000 0.236 43 D C -0.309 176.018 176.300 0.045 0.000 1.082 43 D CA -0.561 53.462 54.000 0.037 0.000 0.834 43 D CB 1.768 42.584 40.800 0.026 0.000 1.100 43 D HN 0.127 nan 8.370 nan 0.000 0.486 44 L N 3.369 124.622 121.223 0.050 0.000 2.685 44 L HA 0.339 4.679 4.340 0.001 0.000 0.233 44 L C 1.731 178.647 176.870 0.078 0.000 1.173 44 L CA 0.135 55.024 54.840 0.081 0.000 0.961 44 L CB -0.212 41.901 42.059 0.089 0.000 1.217 44 L HN 0.716 nan 8.230 nan 0.000 0.478 45 G N 0.722 109.533 108.800 0.018 0.000 2.634 45 G HA2 -0.422 3.539 3.960 0.001 0.000 0.309 45 G HA3 -0.422 3.539 3.960 0.001 0.000 0.309 45 G C 1.020 175.836 174.900 -0.140 0.000 1.265 45 G CA 0.639 45.702 45.100 -0.061 0.000 0.998 45 G HN 0.463 nan 8.290 nan 0.000 0.551 46 S N 0.557 116.054 115.700 -0.338 0.000 2.603 46 S HA 0.223 4.694 4.470 0.001 0.000 0.220 46 S C 0.798 175.221 174.600 -0.295 0.000 0.967 46 S CA 0.892 58.903 58.200 -0.315 0.000 0.920 46 S CB -0.147 62.846 63.200 -0.345 0.000 0.773 46 S HN 0.773 nan 8.310 nan 0.000 0.529 47 H N 0.857 119.930 119.070 0.005 0.000 2.508 47 H HA 0.505 5.061 4.556 0.001 0.000 0.344 47 H C 0.384 175.717 175.328 0.008 0.000 1.192 47 H CA -0.348 55.703 56.048 0.006 0.000 1.290 47 H CB 0.923 30.687 29.762 0.003 0.000 1.571 47 H HN 0.109 nan 8.280 nan 0.000 0.555 48 T N -0.670 113.978 114.554 0.157 0.000 2.810 48 T HA 0.398 4.748 4.350 0.001 0.000 0.277 48 T C 1.334 176.079 174.700 0.075 0.000 0.973 48 T CA 0.200 62.352 62.100 0.086 0.000 0.949 48 T CB 0.670 69.577 68.868 0.064 0.000 1.075 48 T HN 0.651 nan 8.240 nan 0.000 0.537 49 A N 0.849 123.701 122.820 0.054 0.000 1.898 49 A HA 0.071 4.392 4.320 0.001 0.000 0.214 49 A C 2.021 179.626 177.584 0.035 0.000 1.183 49 A CA 1.479 53.545 52.037 0.048 0.000 0.622 49 A CB -0.787 18.243 19.000 0.050 0.000 0.824 49 A HN 0.852 nan 8.150 nan 0.000 0.444 50 E N 0.244 120.464 120.200 0.034 0.000 2.085 50 E HA -0.071 4.280 4.350 0.001 0.000 0.194 50 E C 2.037 178.641 176.600 0.006 0.000 0.994 50 E CA 1.231 57.646 56.400 0.025 0.000 0.801 50 E CB -0.739 28.976 29.700 0.025 0.000 0.743 50 E HN 0.541 nan 8.360 nan 0.000 0.453 51 G N 0.455 109.259 108.800 0.006 0.000 2.480 51 G HA2 -0.256 3.704 3.960 0.001 0.000 0.216 51 G HA3 -0.256 3.704 3.960 0.001 0.000 0.216 51 G C 1.748 176.606 174.900 -0.069 0.000 1.200 51 G CA 1.177 46.259 45.100 -0.031 0.000 0.782 51 G HN 0.217 nan 8.290 nan 0.000 0.554 52 V N 0.258 120.142 119.914 -0.050 0.000 2.358 52 V HA -0.132 3.988 4.120 0.001 0.000 0.246 52 V C 3.001 179.036 176.094 -0.097 0.000 1.047 52 V CA 1.275 63.534 62.300 -0.069 0.000 1.035 52 V CB -0.410 31.401 31.823 -0.018 0.000 0.658 52 V HN 0.219 nan 8.190 nan 0.000 0.452 53 V N 0.438 120.304 119.914 -0.081 0.000 2.287 53 V HA -0.315 3.805 4.120 0.001 0.000 0.248 53 V C 2.783 178.804 176.094 -0.123 0.000 1.053 53 V CA 2.193 64.410 62.300 -0.138 0.000 1.027 53 V CB -1.135 30.692 31.823 0.005 0.000 0.646 53 V HN 0.567 nan 8.190 nan 0.000 0.447 54 A N 0.199 122.991 122.820 -0.047 0.000 1.903 54 A HA -0.242 4.079 4.320 0.001 0.000 0.219 54 A C 2.450 180.011 177.584 -0.037 0.000 1.191 54 A CA 2.776 54.797 52.037 -0.026 0.000 0.638 54 A CB -0.940 18.048 19.000 -0.020 0.000 0.823 54 A HN 0.763 nan 8.150 nan 0.000 0.451 55 V N -1.604 118.282 119.914 -0.047 0.000 2.548 55 V HA -0.112 4.008 4.120 0.001 0.000 0.249 55 V C 2.169 178.296 176.094 0.054 0.000 1.055 55 V CA 1.826 64.132 62.300 0.011 0.000 1.065 55 V CB -0.671 31.160 31.823 0.013 0.000 0.681 55 V HN 0.480 nan 8.190 nan 0.000 0.462 56 L N 0.691 121.846 121.223 -0.113 0.000 2.042 56 L HA -0.107 4.233 4.340 0.001 0.000 0.210 56 L C 3.022 179.794 176.870 -0.164 0.000 1.076 56 L CA 1.874 56.557 54.840 -0.262 0.000 0.749 56 L CB -0.880 40.633 42.059 -0.911 0.000 0.893 56 L HN 0.493 nan 8.230 nan 0.000 0.432 57 A N -0.367 122.394 122.820 -0.098 0.000 2.070 57 A HA -0.203 4.117 4.320 0.001 0.000 0.220 57 A C 2.048 179.674 177.584 0.070 0.000 1.159 57 A CA 1.374 53.518 52.037 0.178 0.000 0.656 57 A CB -0.364 18.735 19.000 0.166 0.000 0.800 57 A HN 0.471 nan 8.150 nan 0.000 0.453 58 E N -1.881 118.310 120.200 -0.015 0.000 2.204 58 E HA -0.167 4.184 4.350 0.001 0.000 0.194 58 E C 1.088 177.502 176.600 -0.310 0.000 0.989 58 E CA 1.348 57.622 56.400 -0.210 0.000 0.824 58 E CB -0.150 29.331 29.700 -0.364 0.000 0.756 58 E HN 0.878 nan 8.360 nan 0.000 0.477 59 Y N -1.129 119.237 120.300 0.111 0.000 2.535 59 Y HA 0.304 4.855 4.550 0.001 0.000 0.264 59 Y C 1.092 177.158 175.900 0.278 0.000 1.087 59 Y CA 0.135 58.361 58.100 0.209 0.000 1.285 59 Y CB 1.229 39.844 38.460 0.258 0.000 1.200 59 Y HN -0.048 nan 8.280 nan 0.000 0.514 60 G N -0.840 108.095 108.800 0.225 0.000 2.866 60 G HA2 0.398 4.358 3.960 0.001 0.000 0.289 60 G HA3 0.398 4.358 3.960 0.001 0.000 0.289 60 G C -1.466 173.418 174.900 -0.026 0.000 1.396 60 G CA -0.912 44.046 45.100 -0.235 0.000 0.848 60 G HN -0.092 nan 8.290 nan 0.000 0.515 61 N N 0.286 118.817 118.700 -0.281 0.000 2.292 61 N HA 0.492 5.233 4.740 0.001 0.000 0.303 61 N C -2.829 172.174 175.510 -0.845 0.000 1.140 61 N CA -1.066 51.765 53.050 -0.364 0.000 0.788 61 N CB 2.765 41.122 38.487 -0.217 0.000 1.361 61 N HN 0.120 nan 8.380 nan 0.000 0.489 62 P HA 0.049 nan 4.420 nan 0.000 0.270 62 P C -0.304 176.749 177.300 -0.412 0.000 1.227 62 P CA 0.124 62.661 63.100 -0.939 0.000 0.788 62 P CB 0.546 31.953 31.700 -0.488 0.000 0.926 63 T N -1.666 112.757 114.554 -0.218 0.000 2.909 63 T HA 0.405 4.755 4.350 0.001 0.000 0.299 63 T C 0.861 175.551 174.700 -0.018 0.000 1.073 63 T CA -0.237 61.850 62.100 -0.022 0.000 0.999 63 T CB 0.596 69.584 68.868 0.200 0.000 1.098 63 T HN 0.459 nan 8.240 nan 0.000 0.477 64 T N 2.202 116.753 114.554 -0.004 0.000 3.129 64 T HA 0.254 4.604 4.350 0.001 0.000 0.251 64 T C 0.926 175.607 174.700 -0.032 0.000 1.117 64 T CA -0.178 61.912 62.100 -0.018 0.000 1.034 64 T CB -0.346 68.512 68.868 -0.016 0.000 0.968 64 T HN 0.336 nan 8.240 nan 0.000 0.526 65 L N 3.650 124.845 121.223 -0.046 0.000 2.503 65 L HA 0.255 4.595 4.340 0.001 0.000 0.287 65 L C 1.202 177.998 176.870 -0.124 0.000 1.252 65 L CA 0.641 55.395 54.840 -0.143 0.000 0.835 65 L CB 0.284 42.154 42.059 -0.316 0.000 1.099 65 L HN 0.485 nan 8.230 nan 0.000 0.516 66 T N -0.824 113.642 114.554 -0.147 0.000 2.943 66 T HA 0.351 4.701 4.350 0.001 0.000 0.284 66 T C 1.005 175.610 174.700 -0.158 0.000 1.015 66 T CA -0.648 61.400 62.100 -0.087 0.000 1.042 66 T CB 0.846 69.709 68.868 -0.008 0.000 1.055 66 T HN 0.435 nan 8.240 nan 0.000 0.500 67 I N 0.686 121.200 120.570 -0.094 0.000 2.493 67 I HA 0.017 4.187 4.170 0.001 0.000 0.254 67 I C 1.920 177.924 176.117 -0.187 0.000 1.160 67 I CA 0.968 62.169 61.300 -0.165 0.000 1.445 67 I CB -0.670 37.313 38.000 -0.028 0.000 1.086 67 I HN 0.824 nan 8.210 nan 0.000 0.433 68 Y N 1.166 121.370 120.300 -0.160 0.000 2.114 68 Y HA -0.312 4.239 4.550 0.001 0.000 0.284 68 Y C 2.708 178.535 175.900 -0.121 0.000 1.143 68 Y CA 2.162 60.194 58.100 -0.113 0.000 1.135 68 Y CB -0.394 38.034 38.460 -0.054 0.000 0.980 68 Y HN 0.074 nan 8.280 nan 0.000 0.499 69 R N 0.537 120.974 120.500 -0.105 0.000 2.091 69 R HA -0.159 4.182 4.340 0.001 0.000 0.238 69 R C 2.172 178.165 176.300 -0.512 0.000 1.136 69 R CA 2.005 57.955 56.100 -0.249 0.000 0.959 69 R CB -0.821 29.264 30.300 -0.359 0.000 0.856 69 R HN 0.548 nan 8.270 nan 0.000 0.437 70 L N 0.384 121.209 121.223 -0.663 0.000 2.156 70 L HA -0.136 4.205 4.340 0.001 0.000 0.208 70 L C 2.536 178.958 176.870 -0.747 0.000 1.095 70 L CA 1.566 55.880 54.840 -0.877 0.000 0.770 70 L CB -0.498 40.852 42.059 -1.182 0.000 0.914 70 L HN 0.444 nan 8.230 nan 0.000 0.439 71 Q N -0.323 119.117 119.800 -0.599 0.000 2.302 71 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 71 Q C 1.744 177.552 176.000 -0.319 0.000 0.936 71 Q CA 1.141 56.750 55.803 -0.324 0.000 0.886 71 Q CB 0.023 28.650 28.738 -0.184 0.000 0.986 71 Q HN 0.301 nan 8.270 nan 0.000 0.487 72 E N -0.109 119.766 120.200 -0.542 0.000 2.340 72 E HA -0.013 4.337 4.350 0.001 0.000 0.194 72 E C 0.273 176.376 176.600 -0.830 0.000 0.996 72 E CA 0.711 56.655 56.400 -0.761 0.000 0.869 72 E CB 0.217 29.200 29.700 -1.195 0.000 0.835 72 E HN 0.546 nan 8.360 nan 0.000 0.493 73 Y N -1.838 118.305 120.300 -0.262 0.000 2.448 73 Y HA 0.466 5.016 4.550 0.000 0.000 0.257 73 Y C 1.044 176.973 175.900 0.048 0.000 1.089 73 Y CA -0.143 57.900 58.100 -0.096 0.000 1.245 73 Y CB 0.860 39.275 38.460 -0.074 0.000 1.282 73 Y HN 0.029 nan 8.280 nan 0.000 0.529 74 G N 0.517 109.354 108.800 0.060 0.000 2.511 74 G HA2 0.444 4.404 3.960 0.001 0.000 0.316 74 G HA3 0.444 4.404 3.960 0.001 0.000 0.316 74 G C -1.172 173.858 174.900 0.217 0.000 1.210 74 G CA -0.630 44.589 45.100 0.198 0.000 0.969 74 G HN -0.107 nan 8.290 nan 0.000 0.492 75 K N -0.186 120.392 120.400 0.297 0.000 2.211 75 K HA 0.420 4.740 4.320 0.001 0.000 0.275 75 K C -0.719 176.068 176.600 0.312 0.000 1.024 75 K CA -0.756 55.689 56.287 0.262 0.000 0.887 75 K CB 1.148 33.794 32.500 0.243 0.000 1.084 75 K HN 0.244 nan 8.250 nan 0.000 0.463 76 L N 7.097 128.451 121.223 0.219 0.000 2.325 76 L HA 0.213 4.553 4.340 0.001 0.000 0.284 76 L C 0.237 177.143 176.870 0.059 0.000 1.089 76 L CA 0.298 55.202 54.840 0.107 0.000 0.836 76 L CB 0.191 42.293 42.059 0.072 0.000 1.184 76 L HN 0.771 nan 8.230 nan 0.000 0.444 77 I N 4.248 124.849 120.570 0.052 0.000 2.556 77 I HA 0.129 4.300 4.170 0.001 0.000 0.251 77 I C 0.486 176.617 176.117 0.025 0.000 1.105 77 I CA 0.928 62.274 61.300 0.077 0.000 1.436 77 I CB -0.555 37.559 38.000 0.189 0.000 1.139 77 I HN 0.535 nan 8.210 nan 0.000 0.438 78 M N 0.684 120.272 119.600 -0.021 0.000 2.183 78 M HA 0.251 4.731 4.480 0.001 0.000 0.277 78 M C -1.358 174.887 176.300 -0.091 0.000 0.995 78 M CA -0.434 54.850 55.300 -0.027 0.000 0.969 78 M CB 2.778 35.386 32.600 0.014 0.000 1.659 78 M HN -0.153 nan 8.290 nan 0.000 0.462 79 D N 1.900 122.262 120.400 -0.064 0.000 2.412 79 D HA 0.541 5.182 4.640 0.001 0.000 0.224 79 D C 1.172 177.454 176.300 -0.030 0.000 1.093 79 D CA 1.075 55.034 54.000 -0.068 0.000 0.850 79 D CB 0.902 41.679 40.800 -0.037 0.000 1.046 79 D HN 0.855 nan 8.370 nan 0.000 0.507 80 G N 4.407 113.191 108.800 -0.028 0.000 2.189 80 G HA2 -0.344 3.616 3.960 0.001 0.000 0.267 80 G HA3 -0.344 3.616 3.960 0.001 0.000 0.267 80 G C 0.601 175.499 174.900 -0.002 0.000 0.975 80 G CA 0.680 45.777 45.100 -0.004 0.000 0.644 80 G HN 0.722 nan 8.290 nan 0.000 0.537 81 N N -0.489 118.208 118.700 -0.005 0.000 2.377 81 N HA 0.605 5.346 4.740 0.001 0.000 0.259 81 N C 1.511 177.022 175.510 0.002 0.000 1.332 81 N CA 1.155 54.206 53.050 0.002 0.000 0.877 81 N CB -0.187 38.307 38.487 0.011 0.000 1.299 81 N HN 0.693 nan 8.380 nan 0.000 0.501 82 A N 0.714 123.525 122.820 -0.014 0.000 1.869 82 A HA -0.172 4.148 4.320 0.001 0.000 0.218 82 A C 1.972 179.529 177.584 -0.045 0.000 1.203 82 A CA 2.413 54.433 52.037 -0.027 0.000 0.638 82 A CB -0.968 17.997 19.000 -0.058 0.000 0.831 82 A HN 0.123 nan 8.150 nan 0.000 0.450 83 V N 0.709 120.586 119.914 -0.061 0.000 2.427 83 V HA -0.258 3.862 4.120 0.001 0.000 0.248 83 V C 2.584 178.658 176.094 -0.033 0.000 1.051 83 V CA 2.469 64.721 62.300 -0.080 0.000 1.048 83 V CB -0.893 30.884 31.823 -0.078 0.000 0.666 83 V HN 0.946 nan 8.190 nan 0.000 0.456 84 E N -0.242 119.954 120.200 -0.007 0.000 2.158 84 E HA -0.157 4.194 4.350 0.001 0.000 0.191 84 E C 1.994 178.621 176.600 0.045 0.000 0.982 84 E CA 1.616 58.022 56.400 0.010 0.000 0.823 84 E CB -0.521 29.182 29.700 0.005 0.000 0.766 84 E HN 0.446 nan 8.360 nan 0.000 0.468 85 T N 1.159 115.755 114.554 0.070 0.000 2.708 85 T HA -0.084 4.267 4.350 0.001 0.000 0.266 85 T C 1.827 176.698 174.700 0.285 0.000 1.037 85 T CA 1.520 63.715 62.100 0.158 0.000 1.146 85 T CB -0.208 68.742 68.868 0.135 0.000 0.865 85 T HN 0.171 nan 8.240 nan 0.000 0.435 86 I N 0.848 121.521 120.570 0.172 0.000 2.163 86 I HA -0.156 4.014 4.170 0.001 0.000 0.240 86 I C 2.804 179.088 176.117 0.278 0.000 1.081 86 I CA 1.071 62.481 61.300 0.183 0.000 1.353 86 I CB -0.353 37.570 38.000 -0.128 0.000 1.054 86 I HN 0.153 nan 8.210 nan 0.000 0.407 87 Q N -0.283 119.584 119.800 0.112 0.000 2.291 87 Q HA -0.179 4.161 4.340 0.001 0.000 0.206 87 Q C 2.016 178.075 176.000 0.099 0.000 0.976 87 Q CA 1.401 57.261 55.803 0.095 0.000 0.875 87 Q CB -0.703 28.047 28.738 0.021 0.000 0.927 87 Q HN 0.353 nan 8.270 nan 0.000 0.450 88 T N -0.305 114.292 114.554 0.072 0.000 3.194 88 T HA -0.033 4.318 4.350 0.001 0.000 0.251 88 T C 0.794 175.346 174.700 -0.247 0.000 1.132 88 T CA 0.397 62.449 62.100 -0.080 0.000 1.028 88 T CB 0.048 68.840 68.868 -0.127 0.000 0.976 88 T HN 0.331 nan 8.240 nan 0.000 0.535 89 H N -1.648 117.488 119.070 0.110 0.000 2.824 89 H HA 0.285 4.841 4.556 0.001 0.000 0.238 89 H C 0.070 175.293 175.328 -0.175 0.000 0.931 89 H CA 0.045 56.072 56.048 -0.035 0.000 1.090 89 H CB 0.551 30.293 29.762 -0.033 0.000 1.433 89 H HN 0.309 nan 8.280 nan 0.000 0.437 90 F N 0.000 120.013 119.950 0.105 0.000 2.286 90 F HA 0.000 4.527 4.527 0.000 0.000 0.279 90 F CA 0.000 58.029 58.000 0.048 0.000 1.383 90 F CB 0.000 39.018 39.000 0.030 0.000 1.145 90 F HN 0.000 nan 8.300 nan 0.000 0.574