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 1djr_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 P HA 0.374 nan 4.420 nan 0.000 0.270 2 P C 0.005 177.311 177.300 0.010 0.000 1.223 2 P CA -0.039 63.070 63.100 0.015 0.000 0.785 2 P CB 0.457 32.173 31.700 0.026 0.000 0.923 3 Q N -0.787 119.016 119.800 0.005 0.000 2.246 3 Q HA 0.127 4.468 4.340 0.002 0.000 0.222 3 Q C 0.193 176.192 176.000 -0.002 0.000 0.851 3 Q CA 0.374 56.178 55.803 0.002 0.000 0.945 3 Q CB 0.660 29.398 28.738 -0.000 0.000 1.122 3 Q HN 0.707 nan 8.270 nan 0.000 0.508 4 T N -3.547 111.006 114.554 -0.002 0.000 2.883 4 T HA 0.387 4.738 4.350 0.002 0.000 0.301 4 T C 0.622 175.316 174.700 -0.010 0.000 1.158 4 T CA -0.788 61.307 62.100 -0.008 0.000 1.007 4 T CB 1.294 70.155 68.868 -0.012 0.000 1.186 4 T HN 0.051 nan 8.240 nan 0.000 0.499 5 I N 0.774 121.332 120.570 -0.020 0.000 2.286 5 I HA -0.150 4.021 4.170 0.002 0.000 0.248 5 I C 2.162 178.261 176.117 -0.030 0.000 1.115 5 I CA 1.696 62.977 61.300 -0.031 0.000 1.392 5 I CB -0.165 37.807 38.000 -0.047 0.000 1.065 5 I HN 0.868 nan 8.210 nan 0.000 0.418 6 T N 0.053 114.591 114.554 -0.027 0.000 2.857 6 T HA -0.207 4.144 4.350 0.002 0.000 0.266 6 T C 1.724 176.418 174.700 -0.010 0.000 1.048 6 T CA 1.498 63.583 62.100 -0.026 0.000 1.139 6 T CB -0.201 68.651 68.868 -0.028 0.000 0.874 6 T HN 0.481 nan 8.240 nan 0.000 0.455 7 E N 0.769 120.966 120.200 -0.005 0.000 2.051 7 E HA -0.130 4.221 4.350 0.002 0.000 0.192 7 E C 2.218 178.832 176.600 0.024 0.000 0.991 7 E CA 0.914 57.317 56.400 0.004 0.000 0.799 7 E CB -0.212 29.489 29.700 0.002 0.000 0.748 7 E HN 0.429 nan 8.360 nan 0.000 0.449 8 L N 0.408 121.652 121.223 0.034 0.000 2.017 8 L HA -0.199 4.143 4.340 0.002 0.000 0.208 8 L C 2.701 179.663 176.870 0.153 0.000 1.073 8 L CA 1.689 56.582 54.840 0.089 0.000 0.745 8 L CB -0.430 41.667 42.059 0.063 0.000 0.894 8 L HN 0.369 nan 8.230 nan 0.000 0.432 9 c N -0.519 118.117 118.600 0.060 0.000 2.413 9 c HA -0.147 4.424 4.570 0.002 0.000 0.277 9 c C 2.970 177.125 174.090 0.108 0.000 1.265 9 c CA 1.458 57.809 56.329 0.036 0.000 1.752 9 c CB -0.871 41.603 42.510 -0.060 0.000 1.998 9 c HN 0.656 nan 8.230 nan 0.000 0.489 10 S N 0.118 115.855 115.700 0.061 0.000 2.547 10 S HA -0.092 4.379 4.470 0.002 0.000 0.235 10 S C 1.429 176.042 174.600 0.022 0.000 0.980 10 S CA 0.762 58.985 58.200 0.038 0.000 0.941 10 S CB -0.424 62.782 63.200 0.009 0.000 0.763 10 S HN 0.718 nan 8.310 nan 0.000 0.532 11 E N -0.355 119.854 120.200 0.016 0.000 2.481 11 E HA 0.024 4.375 4.350 0.002 0.000 0.195 11 E C -0.749 175.629 176.600 -0.370 0.000 1.047 11 E CA 0.428 56.717 56.400 -0.184 0.000 0.867 11 E CB 0.230 29.751 29.700 -0.299 0.000 0.858 11 E HN 0.518 nan 8.360 nan 0.000 0.513 12 Y N 0.024 120.342 120.300 0.031 0.000 2.446 12 Y HA 0.339 4.891 4.550 0.002 0.000 0.345 12 Y C 0.635 176.587 175.900 0.086 0.000 0.984 12 Y CA -1.232 56.920 58.100 0.087 0.000 1.058 12 Y CB 0.958 39.485 38.460 0.112 0.000 1.220 12 Y HN -0.258 nan 8.280 nan 0.000 0.455 13 R N 1.225 121.880 120.500 0.258 0.000 2.546 13 R HA 0.213 4.554 4.340 0.002 0.000 0.266 13 R C 0.151 176.610 176.300 0.265 0.000 1.086 13 R CA -0.488 55.729 56.100 0.195 0.000 1.160 13 R CB 0.233 30.619 30.300 0.144 0.000 1.138 13 R HN 0.857 nan 8.270 nan 0.000 0.567 14 N N -0.245 118.576 118.700 0.202 0.000 2.721 14 N HA -0.174 4.567 4.740 0.002 0.000 0.249 14 N C -0.380 175.275 175.510 0.243 0.000 1.072 14 N CA 1.607 54.790 53.050 0.222 0.000 0.710 14 N CB -1.265 37.381 38.487 0.264 0.000 0.993 14 N HN 0.786 nan 8.380 nan 0.000 0.547 15 T N -2.493 112.138 114.554 0.127 0.000 2.942 15 T HA 0.688 5.039 4.350 0.002 0.000 0.289 15 T C -0.100 174.605 174.700 0.009 0.000 1.044 15 T CA -0.826 61.273 62.100 -0.002 0.000 1.023 15 T CB 3.078 71.846 68.868 -0.168 0.000 1.123 15 T HN 0.303 nan 8.240 nan 0.000 0.512 16 Q N 0.533 120.328 119.800 -0.007 0.000 2.534 16 Q HA 0.550 4.891 4.340 0.002 0.000 0.290 16 Q C -1.627 174.349 176.000 -0.039 0.000 0.991 16 Q CA -1.239 54.547 55.803 -0.029 0.000 0.783 16 Q CB 1.523 30.234 28.738 -0.044 0.000 1.470 16 Q HN 0.551 nan 8.270 nan 0.000 0.406 17 I N 2.198 122.716 120.570 -0.086 0.000 2.342 17 I HA 0.289 4.460 4.170 0.002 0.000 0.291 17 I C -0.869 175.162 176.117 -0.143 0.000 1.010 17 I CA -0.505 60.747 61.300 -0.080 0.000 1.308 17 I CB 0.242 38.192 38.000 -0.082 0.000 1.400 17 I HN 0.626 nan 8.210 nan 0.000 0.488 18 Y N 3.930 124.171 120.300 -0.099 0.000 2.326 18 Y HA 0.222 4.773 4.550 0.002 0.000 0.337 18 Y C 0.875 176.695 175.900 -0.134 0.000 1.023 18 Y CA -0.314 57.733 58.100 -0.088 0.000 1.143 18 Y CB 1.389 39.794 38.460 -0.093 0.000 1.183 18 Y HN 0.398 nan 8.280 nan 0.000 0.485 19 T N 5.783 120.337 114.554 0.000 0.000 2.794 19 T HA 0.205 4.556 4.350 0.002 0.000 0.304 19 T C 1.252 175.920 174.700 -0.055 0.000 0.973 19 T CA -0.224 61.852 62.100 -0.041 0.000 0.972 19 T CB 0.139 68.979 68.868 -0.046 0.000 0.952 19 T HN 0.477 nan 8.240 nan 0.000 0.509 20 I N 2.337 122.823 120.570 -0.140 0.000 2.429 20 I HA 0.036 4.207 4.170 0.002 0.000 0.247 20 I C 1.507 177.510 176.117 -0.189 0.000 1.099 20 I CA 0.536 61.670 61.300 -0.276 0.000 1.422 20 I CB -1.093 36.572 38.000 -0.559 0.000 1.112 20 I HN 0.617 nan 8.210 nan 0.000 0.430 21 N N 2.494 121.117 118.700 -0.127 0.000 2.699 21 N HA -0.233 4.508 4.740 0.002 0.000 0.256 21 N C -0.708 174.776 175.510 -0.043 0.000 0.993 21 N CA 0.847 53.859 53.050 -0.065 0.000 0.759 21 N CB -0.799 37.663 38.487 -0.042 0.000 0.906 21 N HN 0.534 nan 8.380 nan 0.000 0.541 22 D N -1.065 119.310 120.400 -0.041 0.000 2.653 22 D HA 0.288 4.929 4.640 0.002 0.000 0.258 22 D C -0.917 175.480 176.300 0.162 0.000 1.252 22 D CA -0.602 53.428 54.000 0.051 0.000 0.777 22 D CB 0.831 41.668 40.800 0.063 0.000 1.339 22 D HN 0.357 nan 8.370 nan 0.000 0.422 23 K N 1.051 121.566 120.400 0.192 0.000 2.126 23 K HA 0.510 4.831 4.320 0.002 0.000 0.257 23 K C 0.123 176.939 176.600 0.360 0.000 1.007 23 K CA -0.613 55.806 56.287 0.219 0.000 0.928 23 K CB 0.849 33.409 32.500 0.100 0.000 1.013 23 K HN 0.368 nan 8.250 nan 0.000 0.473 24 I N 2.685 123.415 120.570 0.267 0.000 2.648 24 I HA -0.103 4.068 4.170 0.002 0.000 0.284 24 I C 1.156 177.354 176.117 0.134 0.000 1.153 24 I CA -0.298 61.033 61.300 0.051 0.000 1.426 24 I CB 0.664 38.723 38.000 0.098 0.000 1.381 24 I HN 0.673 nan 8.210 nan 0.000 0.571 25 L N 5.795 127.020 121.223 0.003 0.000 2.145 25 L HA 0.106 4.447 4.340 0.002 0.000 0.201 25 L C 0.913 177.858 176.870 0.126 0.000 1.075 25 L CA 1.268 56.162 54.840 0.090 0.000 0.773 25 L CB 0.028 42.115 42.059 0.046 0.000 0.936 25 L HN 0.758 nan 8.230 nan 0.000 0.451 26 S N -1.962 113.715 115.700 -0.039 0.000 2.549 26 S HA 0.461 4.932 4.470 0.002 0.000 0.280 26 S C -1.242 173.205 174.600 -0.254 0.000 1.109 26 S CA -0.604 57.520 58.200 -0.128 0.000 0.905 26 S CB 1.350 64.490 63.200 -0.100 0.000 1.081 26 S HN 0.179 nan 8.310 nan 0.000 0.477 27 Y N 1.458 121.402 120.300 -0.594 0.000 2.376 27 Y HA 0.669 5.219 4.550 0.000 0.000 0.340 27 Y C -0.910 174.795 175.900 -0.326 0.000 0.965 27 Y CA -0.177 57.614 58.100 -0.515 0.000 1.078 27 Y CB 2.158 40.123 38.460 -0.824 0.000 1.193 27 Y HN 0.846 nan 8.280 nan 0.000 0.452 28 T N 6.430 120.557 114.554 -0.712 0.000 2.848 28 T HA 0.317 4.668 4.350 0.002 0.000 0.285 28 T C -1.540 172.764 174.700 -0.660 0.000 0.995 28 T CA -0.794 60.992 62.100 -0.522 0.000 0.970 28 T CB 1.375 70.067 68.868 -0.293 0.000 0.976 28 T HN 0.694 nan 8.240 nan 0.000 0.441 29 E N 1.741 121.683 120.200 -0.430 0.000 2.256 29 E HA 0.565 4.916 4.350 0.002 0.000 0.268 29 E C -1.372 175.148 176.600 -0.133 0.000 0.877 29 E CA -0.568 55.657 56.400 -0.291 0.000 0.757 29 E CB 1.521 31.132 29.700 -0.150 0.000 1.183 29 E HN 0.529 nan 8.360 nan 0.000 0.418 30 S N 4.160 119.799 115.700 -0.103 0.000 2.521 30 S HA 0.379 4.850 4.470 0.002 0.000 0.295 30 S C 0.171 174.748 174.600 -0.038 0.000 1.098 30 S CA -0.673 57.489 58.200 -0.062 0.000 0.999 30 S CB 0.935 64.097 63.200 -0.064 0.000 1.034 30 S HN 0.669 nan 8.310 nan 0.000 0.483 31 M N 3.535 123.120 119.600 -0.024 0.000 2.404 31 M HA 0.585 5.066 4.480 0.002 0.000 0.271 31 M C 0.409 176.700 176.300 -0.014 0.000 1.128 31 M CA -0.571 54.721 55.300 -0.014 0.000 0.982 31 M CB 0.231 32.827 32.600 -0.006 0.000 1.445 31 M HN 0.482 nan 8.290 nan 0.000 0.495 32 A N 1.609 124.418 122.820 -0.018 0.000 2.462 32 A HA 0.599 4.920 4.320 0.002 0.000 0.243 32 A C 0.803 178.379 177.584 -0.014 0.000 1.076 32 A CA 0.004 52.031 52.037 -0.016 0.000 0.773 32 A CB -0.163 18.825 19.000 -0.020 0.000 1.010 32 A HN 0.606 nan 8.150 nan 0.000 0.493 33 G N 1.126 109.920 108.800 -0.011 0.000 2.340 33 G HA2 0.396 4.357 3.960 0.002 0.000 0.245 33 G HA3 0.396 4.357 3.960 0.002 0.000 0.245 33 G C 0.514 175.408 174.900 -0.009 0.000 1.294 33 G CA 0.091 45.186 45.100 -0.009 0.000 0.896 33 G HN 0.923 nan 8.290 nan 0.000 0.522 34 K N 0.579 120.975 120.400 -0.007 0.000 3.547 34 K HA -0.144 4.177 4.320 0.002 0.000 0.309 34 K C 0.692 177.287 176.600 -0.009 0.000 1.324 34 K CA 1.094 57.377 56.287 -0.007 0.000 0.988 34 K CB -0.897 31.598 32.500 -0.008 0.000 1.261 34 K HN 0.597 nan 8.250 nan 0.000 0.444 35 R N 0.937 121.429 120.500 -0.013 0.000 2.734 35 R HA 0.130 4.472 4.340 0.002 0.000 0.395 35 R C -0.729 175.558 176.300 -0.022 0.000 1.096 35 R CA -0.234 55.855 56.100 -0.018 0.000 1.071 35 R CB 0.435 30.720 30.300 -0.024 0.000 1.348 35 R HN 0.163 nan 8.270 nan 0.000 0.600 36 E N 2.500 122.691 120.200 -0.015 0.000 1.865 36 E HA 0.179 4.530 4.350 0.002 0.000 0.269 36 E C 0.590 177.178 176.600 -0.019 0.000 1.177 36 E CA 0.194 56.584 56.400 -0.017 0.000 0.932 36 E CB 0.268 29.962 29.700 -0.009 0.000 1.066 36 E HN 0.280 nan 8.360 nan 0.000 0.405 37 M N -1.255 118.323 119.600 -0.036 0.000 2.773 37 M HA 0.636 5.117 4.480 0.002 0.000 0.270 37 M C -1.490 174.757 176.300 -0.088 0.000 1.238 37 M CA -1.201 54.073 55.300 -0.042 0.000 0.832 37 M CB 1.534 34.114 32.600 -0.033 0.000 1.672 37 M HN -0.042 nan 8.290 nan 0.000 0.480 38 V N 1.781 121.638 119.914 -0.095 0.000 2.604 38 V HA 0.671 4.792 4.120 0.002 0.000 0.305 38 V C -0.852 175.153 176.094 -0.149 0.000 1.043 38 V CA -0.517 61.672 62.300 -0.186 0.000 0.888 38 V CB 2.177 33.910 31.823 -0.150 0.000 0.995 38 V HN 0.740 nan 8.190 nan 0.000 0.429 39 I N 5.564 125.994 120.570 -0.232 0.000 2.498 39 I HA 0.596 4.767 4.170 0.002 0.000 0.290 39 I C -0.545 175.453 176.117 -0.199 0.000 1.032 39 I CA -0.558 60.646 61.300 -0.159 0.000 1.073 39 I CB 1.920 39.833 38.000 -0.146 0.000 1.251 39 I HN 0.586 nan 8.210 nan 0.000 0.426 40 I N 2.308 122.812 120.570 -0.110 0.000 2.646 40 I HA 0.851 5.023 4.170 0.002 0.000 0.299 40 I C -0.292 175.710 176.117 -0.191 0.000 1.036 40 I CA -0.347 60.858 61.300 -0.158 0.000 1.074 40 I CB 2.318 40.244 38.000 -0.122 0.000 1.258 40 I HN 0.603 nan 8.210 nan 0.000 0.430 41 T N 1.092 115.455 114.554 -0.319 0.000 2.906 41 T HA 0.717 5.068 4.350 0.002 0.000 0.295 41 T C -0.969 173.422 174.700 -0.515 0.000 1.075 41 T CA -0.516 61.409 62.100 -0.291 0.000 1.005 41 T CB 1.690 70.473 68.868 -0.141 0.000 1.136 41 T HN 0.470 nan 8.240 nan 0.000 0.498 42 F N 0.769 120.768 119.950 0.082 0.000 2.575 42 F HA 0.521 5.050 4.527 0.002 0.000 0.330 42 F C 1.749 177.586 175.800 0.062 0.000 1.056 42 F CA -1.384 56.672 58.000 0.093 0.000 0.964 42 F CB 1.998 41.070 39.000 0.120 0.000 1.258 42 F HN 0.810 nan 8.300 nan 0.000 0.484 43 K N -1.091 119.459 120.400 0.251 0.000 2.360 43 K HA -0.103 4.219 4.320 0.002 0.000 0.201 43 K C 1.328 178.007 176.600 0.132 0.000 1.046 43 K CA 1.601 57.978 56.287 0.149 0.000 0.945 43 K CB -0.397 32.177 32.500 0.123 0.000 0.750 43 K HN 0.596 nan 8.250 nan 0.000 0.464 44 S N -0.049 115.752 115.700 0.170 0.000 2.507 44 S HA 0.060 4.531 4.470 0.002 0.000 0.235 44 S C 1.638 176.297 174.600 0.098 0.000 0.988 44 S CA 0.517 58.792 58.200 0.125 0.000 0.944 44 S CB -0.425 62.859 63.200 0.141 0.000 0.762 44 S HN 0.688 nan 8.310 nan 0.000 0.526 45 G N 0.598 109.457 108.800 0.099 0.000 2.217 45 G HA2 -0.258 3.703 3.960 0.002 0.000 0.246 45 G HA3 -0.258 3.703 3.960 0.002 0.000 0.246 45 G C -0.207 174.695 174.900 0.003 0.000 0.990 45 G CA 0.110 45.235 45.100 0.041 0.000 0.627 45 G HN 0.619 nan 8.290 nan 0.000 0.522 46 E N 1.147 121.375 120.200 0.047 0.000 2.360 46 E HA 0.473 4.824 4.350 0.002 0.000 0.269 46 E C -0.201 176.282 176.600 -0.195 0.000 1.022 46 E CA 0.579 56.910 56.400 -0.115 0.000 0.887 46 E CB 0.698 30.389 29.700 -0.015 0.000 0.990 46 E HN 0.176 nan 8.360 nan 0.000 0.426 47 T N 3.153 117.342 114.554 -0.608 0.000 2.861 47 T HA 0.550 4.901 4.350 0.002 0.000 0.287 47 T C -1.013 173.176 174.700 -0.853 0.000 1.003 47 T CA -0.613 61.185 62.100 -0.503 0.000 0.977 47 T CB 0.447 69.142 68.868 -0.289 0.000 0.996 47 T HN 0.214 nan 8.240 nan 0.000 0.448 48 F N 1.509 121.442 119.950 -0.029 0.000 2.599 48 F HA 0.561 5.088 4.527 0.001 0.000 0.311 48 F C 0.012 175.800 175.800 -0.019 0.000 1.076 48 F CA -1.106 56.886 58.000 -0.013 0.000 0.937 48 F CB 2.105 41.120 39.000 0.024 0.000 1.282 48 F HN 0.491 nan 8.300 nan 0.000 0.460 49 Q N 0.238 120.152 119.800 0.190 0.000 2.399 49 Q HA 0.826 5.167 4.340 0.002 0.000 0.276 49 Q C -1.890 174.187 176.000 0.129 0.000 1.098 49 Q CA -1.155 54.709 55.803 0.102 0.000 0.827 49 Q CB 2.515 31.290 28.738 0.060 0.000 1.386 49 Q HN 0.423 nan 8.270 nan 0.000 0.443 50 V N 2.093 122.055 119.914 0.079 0.000 2.364 50 V HA 0.176 4.297 4.120 0.002 0.000 0.272 50 V C -0.000 176.134 176.094 0.067 0.000 1.036 50 V CA -0.485 61.864 62.300 0.082 0.000 0.880 50 V CB 0.818 32.671 31.823 0.050 0.000 0.991 50 V HN 0.773 nan 8.190 nan 0.000 0.460 51 E N 2.609 122.873 120.200 0.106 0.000 2.418 51 E HA 0.171 4.523 4.350 0.002 0.000 0.261 51 E C -0.335 176.315 176.600 0.084 0.000 1.070 51 E CA -0.396 56.065 56.400 0.103 0.000 0.931 51 E CB 1.072 30.866 29.700 0.156 0.000 0.954 51 E HN 0.481 nan 8.360 nan 0.000 0.439 52 V N 4.430 124.386 119.914 0.070 0.000 2.617 52 V HA -0.010 4.111 4.120 0.002 0.000 0.304 52 V C -2.003 174.167 176.094 0.127 0.000 1.040 52 V CA -1.002 61.332 62.300 0.057 0.000 1.149 52 V CB 0.088 31.931 31.823 0.034 0.000 0.914 52 V HN 0.608 nan 8.190 nan 0.000 0.487 53 P HA 0.330 nan 4.420 nan 0.000 0.267 53 P C 0.193 177.603 177.300 0.182 0.000 1.205 53 P CA 0.559 63.733 63.100 0.123 0.000 0.765 53 P CB 0.647 32.352 31.700 0.008 0.000 0.828 54 G N 0.404 109.344 108.800 0.234 0.000 2.788 54 G HA2 0.368 4.329 3.960 0.002 0.000 0.293 54 G HA3 0.368 4.329 3.960 0.002 0.000 0.293 54 G C 0.663 175.565 174.900 0.004 0.000 1.392 54 G CA -0.259 44.877 45.100 0.060 0.000 0.810 54 G HN 0.323 nan 8.290 nan 0.000 0.508 55 S N -0.501 115.167 115.700 -0.053 0.000 2.507 55 S HA -0.141 4.330 4.470 0.002 0.000 0.235 55 S C 1.800 176.324 174.600 -0.127 0.000 0.988 55 S CA 1.604 59.767 58.200 -0.062 0.000 0.944 55 S CB -0.089 63.081 63.200 -0.051 0.000 0.762 55 S HN 0.701 nan 8.310 nan 0.000 0.526 56 Q N 1.008 120.656 119.800 -0.253 0.000 2.515 56 Q HA 0.021 4.362 4.340 0.002 0.000 0.212 56 Q C -0.450 175.309 176.000 -0.400 0.000 0.970 56 Q CA 0.751 56.343 55.803 -0.352 0.000 0.941 56 Q CB -0.697 27.749 28.738 -0.486 0.000 0.998 56 Q HN 0.770 nan 8.270 nan 0.000 0.518 57 H N 0.843 119.872 119.070 -0.068 0.000 2.472 57 H HA 0.503 5.061 4.556 0.003 0.000 0.338 57 H C 0.172 175.490 175.328 -0.018 0.000 1.133 57 H CA -0.909 55.111 56.048 -0.047 0.000 1.216 57 H CB 1.559 31.300 29.762 -0.036 0.000 1.497 57 H HN 0.241 nan 8.280 nan 0.000 0.500 58 I N -1.148 119.504 120.570 0.136 0.000 2.797 58 I HA 0.237 4.408 4.170 0.002 0.000 0.310 58 I C 0.374 176.539 176.117 0.080 0.000 0.990 58 I CA -0.742 60.609 61.300 0.085 0.000 1.228 58 I CB 1.132 39.176 38.000 0.074 0.000 1.406 58 I HN 0.476 nan 8.210 nan 0.000 0.534 59 D N 1.651 122.083 120.400 0.055 0.000 2.123 59 D HA -0.180 4.461 4.640 0.002 0.000 0.196 59 D C 2.301 178.623 176.300 0.037 0.000 0.992 59 D CA 2.125 56.150 54.000 0.041 0.000 0.833 59 D CB -0.157 40.661 40.800 0.030 0.000 0.954 59 D HN 0.793 nan 8.370 nan 0.000 0.455 60 S N 0.064 115.790 115.700 0.044 0.000 2.469 60 S HA -0.153 4.318 4.470 0.002 0.000 0.238 60 S C 1.711 176.333 174.600 0.037 0.000 0.998 60 S CA 0.666 58.890 58.200 0.040 0.000 0.957 60 S CB -0.313 62.916 63.200 0.049 0.000 0.764 60 S HN 0.316 nan 8.310 nan 0.000 0.514 61 Q N 0.374 120.200 119.800 0.043 0.000 2.432 61 Q HA 0.093 4.434 4.340 0.002 0.000 0.205 61 Q C 1.533 177.511 176.000 -0.036 0.000 0.945 61 Q CA 0.404 56.218 55.803 0.018 0.000 0.924 61 Q CB 0.031 28.796 28.738 0.044 0.000 1.016 61 Q HN 0.354 nan 8.270 nan 0.000 0.503 62 K N 0.649 121.035 120.400 -0.023 0.000 2.026 62 K HA -0.103 4.218 4.320 0.002 0.000 0.208 62 K C 2.050 178.628 176.600 -0.036 0.000 1.048 62 K CA 0.981 57.242 56.287 -0.044 0.000 0.929 62 K CB -0.559 31.931 32.500 -0.016 0.000 0.713 62 K HN -0.095 nan 8.250 nan 0.000 0.439 63 K N 0.597 120.989 120.400 -0.014 0.000 2.097 63 K HA 0.026 4.348 4.320 0.002 0.000 0.206 63 K C 2.324 178.919 176.600 -0.010 0.000 1.049 63 K CA 1.013 57.295 56.287 -0.008 0.000 0.933 63 K CB -0.774 31.727 32.500 0.002 0.000 0.717 63 K HN 0.431 nan 8.250 nan 0.000 0.442 64 A N 0.547 123.361 122.820 -0.009 0.000 1.969 64 A HA 0.007 4.328 4.320 0.002 0.000 0.218 64 A C 2.186 179.760 177.584 -0.017 0.000 1.169 64 A CA 1.381 53.415 52.037 -0.004 0.000 0.635 64 A CB -0.499 18.507 19.000 0.011 0.000 0.810 64 A HN 0.412 nan 8.150 nan 0.000 0.445 65 I N -0.179 120.360 120.570 -0.053 0.000 2.179 65 I HA -0.231 3.941 4.170 0.002 0.000 0.242 65 I C 2.395 178.493 176.117 -0.032 0.000 1.088 65 I CA 1.288 62.545 61.300 -0.070 0.000 1.357 65 I CB -0.269 37.628 38.000 -0.171 0.000 1.051 65 I HN 0.265 nan 8.210 nan 0.000 0.409 66 E N 0.474 120.658 120.200 -0.026 0.000 2.110 66 E HA -0.234 4.117 4.350 0.002 0.000 0.193 66 E C 2.150 178.755 176.600 0.008 0.000 0.988 66 E CA 0.957 57.353 56.400 -0.006 0.000 0.804 66 E CB -0.414 29.282 29.700 -0.006 0.000 0.745 66 E HN 0.445 nan 8.360 nan 0.000 0.458 67 R N 0.252 120.756 120.500 0.006 0.000 2.081 67 R HA -0.135 4.206 4.340 0.002 0.000 0.235 67 R C 2.334 178.646 176.300 0.020 0.000 1.131 67 R CA 1.660 57.767 56.100 0.012 0.000 0.960 67 R CB -0.202 30.104 30.300 0.009 0.000 0.856 67 R HN 0.070 nan 8.270 nan 0.000 0.436 68 M N 1.269 120.881 119.600 0.019 0.000 2.108 68 M HA -0.145 4.336 4.480 0.002 0.000 0.261 68 M C 1.669 177.998 176.300 0.049 0.000 1.066 68 M CA 1.863 57.181 55.300 0.030 0.000 1.107 68 M CB -0.029 32.588 32.600 0.028 0.000 1.356 68 M HN 0.022 nan 8.290 nan 0.000 0.406 69 K N -0.192 120.238 120.400 0.050 0.000 2.057 69 K HA -0.157 4.164 4.320 0.002 0.000 0.207 69 K C 1.622 178.280 176.600 0.097 0.000 1.049 69 K CA 1.541 57.877 56.287 0.082 0.000 0.931 69 K CB -0.393 32.145 32.500 0.064 0.000 0.714 69 K HN 0.382 nan 8.250 nan 0.000 0.440 70 D N 0.222 120.658 120.400 0.059 0.000 2.104 70 D HA -0.130 4.511 4.640 0.002 0.000 0.194 70 D C 1.879 178.202 176.300 0.039 0.000 0.994 70 D CA 1.392 55.417 54.000 0.043 0.000 0.830 70 D CB -0.527 40.288 40.800 0.025 0.000 0.959 70 D HN 0.121 nan 8.370 nan 0.000 0.452 71 T N 1.120 115.699 114.554 0.041 0.000 2.746 71 T HA -0.073 4.278 4.350 0.002 0.000 0.267 71 T C 2.188 176.924 174.700 0.059 0.000 1.039 71 T CA 0.593 62.716 62.100 0.039 0.000 1.142 71 T CB -0.277 68.612 68.868 0.034 0.000 0.866 71 T HN 0.129 nan 8.240 nan 0.000 0.444 72 L N 0.419 121.699 121.223 0.095 0.000 2.083 72 L HA -0.057 4.284 4.340 0.002 0.000 0.209 72 L C 2.847 179.789 176.870 0.121 0.000 1.083 72 L CA 1.261 56.187 54.840 0.142 0.000 0.752 72 L CB -0.514 41.660 42.059 0.192 0.000 0.899 72 L HN 0.175 nan 8.230 nan 0.000 0.433 73 R N 0.471 120.998 120.500 0.044 0.000 2.073 73 R HA -0.209 4.132 4.340 0.002 0.000 0.234 73 R C 2.311 178.541 176.300 -0.116 0.000 1.134 73 R CA 1.753 57.702 56.100 -0.252 0.000 0.952 73 R CB -0.257 29.896 30.300 -0.245 0.000 0.850 73 R HN 0.186 nan 8.270 nan 0.000 0.433 74 I N 0.854 121.398 120.570 -0.043 0.000 2.394 74 I HA -0.167 4.004 4.170 0.002 0.000 0.251 74 I C 1.648 177.756 176.117 -0.014 0.000 1.136 74 I CA 1.636 62.917 61.300 -0.032 0.000 1.425 74 I CB -0.254 37.734 38.000 -0.020 0.000 1.079 74 I HN 0.175 nan 8.210 nan 0.000 0.425 75 T N -0.174 114.391 114.554 0.020 0.000 2.684 75 T HA -0.265 4.087 4.350 0.002 0.000 0.267 75 T C 1.731 176.454 174.700 0.038 0.000 1.036 75 T CA 2.086 64.209 62.100 0.039 0.000 1.148 75 T CB -0.627 68.287 68.868 0.076 0.000 0.863 75 T HN 0.476 nan 8.240 nan 0.000 0.436 76 Y N 1.805 122.076 120.300 -0.048 0.000 2.097 76 Y HA -0.134 4.417 4.550 0.001 0.000 0.282 76 Y C 2.032 177.889 175.900 -0.073 0.000 1.152 76 Y CA 1.276 59.338 58.100 -0.063 0.000 1.136 76 Y CB -0.620 37.765 38.460 -0.125 0.000 0.975 76 Y HN 0.128 nan 8.280 nan 0.000 0.498 77 L N -0.438 120.664 121.223 -0.201 0.000 2.141 77 L HA -0.168 4.173 4.340 0.002 0.000 0.209 77 L C 2.191 178.934 176.870 -0.211 0.000 1.094 77 L CA 1.825 56.523 54.840 -0.237 0.000 0.763 77 L CB -0.793 41.209 42.059 -0.095 0.000 0.908 77 L HN 0.418 nan 8.230 nan 0.000 0.437 78 T N -4.590 109.877 114.554 -0.146 0.000 3.107 78 T HA 0.075 4.426 4.350 0.002 0.000 0.249 78 T C 0.628 175.264 174.700 -0.107 0.000 1.096 78 T CA -0.213 61.825 62.100 -0.103 0.000 1.012 78 T CB -0.021 68.812 68.868 -0.059 0.000 0.977 78 T HN 0.361 nan 8.240 nan 0.000 0.527 79 E N 0.751 120.856 120.200 -0.157 0.000 2.586 79 E HA -0.148 4.203 4.350 0.002 0.000 0.259 79 E C -0.716 175.860 176.600 -0.040 0.000 1.107 79 E CA 0.420 56.751 56.400 -0.116 0.000 0.754 79 E CB -2.275 27.363 29.700 -0.103 0.000 1.335 79 E HN 0.507 nan 8.360 nan 0.000 0.411 80 T N 1.083 115.625 114.554 -0.020 0.000 2.884 80 T HA 0.167 4.518 4.350 0.002 0.000 0.298 80 T C 0.446 175.170 174.700 0.040 0.000 0.998 80 T CA -0.233 61.871 62.100 0.007 0.000 1.124 80 T CB 0.815 69.688 68.868 0.008 0.000 0.931 80 T HN 0.060 nan 8.240 nan 0.000 0.531 81 K N 3.136 123.556 120.400 0.034 0.000 2.379 81 K HA 0.266 4.587 4.320 0.002 0.000 0.284 81 K C -0.012 176.612 176.600 0.041 0.000 1.044 81 K CA -0.117 56.198 56.287 0.046 0.000 0.974 81 K CB 0.496 33.010 32.500 0.023 0.000 0.962 81 K HN 0.520 nan 8.250 nan 0.000 0.474 82 I N 2.633 123.241 120.570 0.063 0.000 2.474 82 I HA -0.063 4.108 4.170 0.002 0.000 0.287 82 I C 1.123 177.217 176.117 -0.038 0.000 1.048 82 I CA 0.052 61.366 61.300 0.024 0.000 1.383 82 I CB 1.165 39.203 38.000 0.065 0.000 1.412 82 I HN 0.726 nan 8.210 nan 0.000 0.531 83 D N 5.049 125.423 120.400 -0.043 0.000 2.278 83 D HA 0.083 4.724 4.640 0.002 0.000 0.228 83 D C 0.156 176.406 176.300 -0.083 0.000 1.020 83 D CA 1.355 55.321 54.000 -0.055 0.000 0.922 83 D CB 0.484 41.260 40.800 -0.039 0.000 1.051 83 D HN 0.378 nan 8.370 nan 0.000 0.452 84 K N -0.375 119.976 120.400 -0.081 0.000 2.340 84 K HA 0.600 4.921 4.320 0.002 0.000 0.244 84 K C -1.022 175.503 176.600 -0.124 0.000 0.973 84 K CA -0.738 55.491 56.287 -0.097 0.000 0.828 84 K CB 2.602 35.058 32.500 -0.074 0.000 1.226 84 K HN 0.028 nan 8.250 nan 0.000 0.437 85 L N 1.251 122.378 121.223 -0.161 0.000 2.362 85 L HA 0.435 4.776 4.340 0.002 0.000 0.275 85 L C -0.738 176.040 176.870 -0.153 0.000 0.998 85 L CA -1.024 53.688 54.840 -0.214 0.000 0.820 85 L CB 1.887 43.680 42.059 -0.444 0.000 1.270 85 L HN 0.682 nan 8.230 nan 0.000 0.415 86 c N 5.345 123.841 118.600 -0.174 0.000 2.285 86 c HA 0.758 5.329 4.570 0.002 0.000 0.335 86 c C 0.141 174.070 174.090 -0.268 0.000 1.267 86 c CA -0.433 55.777 56.329 -0.199 0.000 1.762 86 c CB -0.138 42.226 42.510 -0.243 0.000 2.365 86 c HN 0.623 nan 8.230 nan 0.000 0.527 87 V N 4.785 124.591 119.914 -0.180 0.000 2.962 87 V HA 0.701 4.822 4.120 0.002 0.000 0.313 87 V C -0.796 175.240 176.094 -0.097 0.000 1.099 87 V CA -0.905 61.334 62.300 -0.101 0.000 0.971 87 V CB 1.670 33.579 31.823 0.143 0.000 1.028 87 V HN 0.913 nan 8.190 nan 0.000 0.430 88 W N 3.314 124.669 121.300 0.092 0.000 2.316 88 W HA 0.347 5.008 4.660 0.001 0.000 0.311 88 W C 0.481 177.071 176.519 0.117 0.000 1.217 88 W CA -0.078 57.319 57.345 0.087 0.000 1.199 88 W CB 1.394 30.887 29.460 0.056 0.000 1.202 88 W HN 1.014 nan 8.180 nan 0.000 0.528 89 N N 1.037 119.927 118.700 0.315 0.000 2.235 89 N HA -0.130 4.611 4.740 0.002 0.000 0.209 89 N C 0.250 175.868 175.510 0.180 0.000 1.122 89 N CA -0.001 53.190 53.050 0.236 0.000 0.845 89 N CB -0.456 38.153 38.487 0.204 0.000 1.004 89 N HN 0.266 nan 8.380 nan 0.000 0.499 90 N N 0.187 118.999 118.700 0.187 0.000 2.279 90 N HA 0.074 4.815 4.740 0.002 0.000 0.226 90 N C -0.631 174.926 175.510 0.079 0.000 1.126 90 N CA -0.062 53.056 53.050 0.113 0.000 0.846 90 N CB 0.346 38.891 38.487 0.095 0.000 1.050 90 N HN -0.033 nan 8.380 nan 0.000 0.502 91 K N -0.182 120.281 120.400 0.106 0.000 2.469 91 K HA 0.451 4.772 4.320 0.002 0.000 0.254 91 K C -1.030 175.611 176.600 0.068 0.000 0.939 91 K CA -0.366 55.965 56.287 0.074 0.000 0.812 91 K CB 2.019 34.571 32.500 0.085 0.000 1.301 91 K HN -0.064 nan 8.250 nan 0.000 0.433 92 T N 3.214 117.788 114.554 0.033 0.000 2.847 92 T HA 0.410 4.761 4.350 0.002 0.000 0.291 92 T C -2.346 172.350 174.700 -0.006 0.000 0.998 92 T CA -1.325 60.780 62.100 0.008 0.000 0.967 92 T CB 1.502 70.369 68.868 -0.002 0.000 0.954 92 T HN 0.263 nan 8.240 nan 0.000 0.441 93 P HA 0.186 nan 4.420 nan 0.000 0.271 93 P C 0.088 177.402 177.300 0.023 0.000 1.233 93 P CA -0.513 62.554 63.100 -0.055 0.000 0.789 93 P CB 0.441 32.082 31.700 -0.099 0.000 0.951 94 N N -0.549 118.170 118.700 0.031 0.000 2.395 94 N HA 0.121 4.862 4.740 0.002 0.000 0.246 94 N C -0.020 175.668 175.510 0.296 0.000 1.246 94 N CA 0.213 53.383 53.050 0.200 0.000 0.879 94 N CB 0.227 38.887 38.487 0.288 0.000 1.098 94 N HN 0.304 nan 8.380 nan 0.000 0.444 95 S N 1.792 117.692 115.700 0.334 0.000 2.451 95 S HA 0.383 4.854 4.470 0.002 0.000 0.301 95 S C -0.236 174.586 174.600 0.369 0.000 1.116 95 S CA -0.840 57.575 58.200 0.359 0.000 1.093 95 S CB 0.368 63.807 63.200 0.398 0.000 1.017 95 S HN 0.320 nan 8.310 nan 0.000 0.482 96 I N 4.626 125.346 120.570 0.251 0.000 2.471 96 I HA 0.246 4.417 4.170 0.002 0.000 0.286 96 I C 1.160 177.319 176.117 0.071 0.000 1.079 96 I CA -0.272 61.078 61.300 0.083 0.000 1.398 96 I CB 1.244 39.272 38.000 0.046 0.000 1.403 96 I HN 0.860 nan 8.210 nan 0.000 0.530 97 A N 5.351 128.002 122.820 -0.282 0.000 2.035 97 A HA 0.697 5.018 4.320 0.002 0.000 0.208 97 A C 0.829 178.247 177.584 -0.275 0.000 1.206 97 A CA 0.715 52.444 52.037 -0.514 0.000 0.773 97 A CB 0.268 18.475 19.000 -1.322 0.000 0.878 97 A HN 0.761 nan 8.150 nan 0.000 0.469 98 A N -1.144 121.538 122.820 -0.231 0.000 2.612 98 A HA 0.688 5.009 4.320 0.002 0.000 0.293 98 A C -1.310 176.202 177.584 -0.119 0.000 1.075 98 A CA -0.260 51.690 52.037 -0.145 0.000 0.680 98 A CB 0.673 19.586 19.000 -0.145 0.000 1.279 98 A HN 0.657 nan 8.150 nan 0.000 0.411 99 I N 0.770 121.295 120.570 -0.076 0.000 2.730 99 I HA 0.735 4.906 4.170 0.002 0.000 0.298 99 I C -0.282 175.807 176.117 -0.046 0.000 1.089 99 I CA -0.297 60.965 61.300 -0.063 0.000 1.041 99 I CB 2.308 40.290 38.000 -0.031 0.000 1.235 99 I HN 0.978 nan 8.210 nan 0.000 0.423 100 S N 7.328 123.000 115.700 -0.046 0.000 2.570 100 S HA 0.837 5.308 4.470 0.002 0.000 0.286 100 S C -0.803 173.782 174.600 -0.024 0.000 1.099 100 S CA -0.837 57.344 58.200 -0.033 0.000 0.913 100 S CB 1.994 65.172 63.200 -0.036 0.000 1.085 100 S HN 0.693 nan 8.310 nan 0.000 0.480 101 M N 1.003 120.594 119.600 -0.015 0.000 2.433 101 M HA 0.678 5.159 4.480 0.002 0.000 0.290 101 M C -1.481 174.814 176.300 -0.009 0.000 1.173 101 M CA -0.777 54.519 55.300 -0.008 0.000 0.905 101 M CB 2.272 34.873 32.600 0.003 0.000 1.692 101 M HN 0.898 nan 8.290 nan 0.000 0.462 102 K N 1.418 121.812 120.400 -0.009 0.000 2.482 102 K HA 0.773 5.094 4.320 0.002 0.000 0.257 102 K C -1.725 174.871 176.600 -0.006 0.000 0.969 102 K CA -0.730 55.552 56.287 -0.009 0.000 0.842 102 K CB 2.742 35.236 32.500 -0.012 0.000 1.359 102 K HN 1.026 nan 8.250 nan 0.000 0.441 103 N N 0.000 118.696 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.741 4.740 0.002 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667