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 2fsw_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKISDEECPV RKSXQIFAGK WTLLIIFQIN RRIIRYGELK RAIPGISEKX DATA SEQUENCE LIDELKFLCG KGLIKKKQYP EVPPRVEYSL TPLGEKVLPI IDEIAKFGXE DATA SEQUENCE NL 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.300 176.300 -0.000 0.000 0.893 3 R CA 0.000 56.100 56.100 0.000 0.000 0.921 3 R CB 0.000 30.300 30.300 0.001 0.000 0.687 4 K N 2.676 123.076 120.400 0.000 0.000 2.436 4 K HA 0.122 4.442 4.320 -0.000 0.000 0.282 4 K C 0.315 176.915 176.600 -0.001 0.000 1.044 4 K CA 0.061 56.348 56.287 -0.000 0.000 1.028 4 K CB -0.064 32.437 32.500 0.001 0.000 0.919 4 K HN 0.316 nan 8.250 nan 0.000 0.474 5 I N 0.525 121.095 120.570 -0.001 0.000 2.754 5 I HA 0.023 4.193 4.170 -0.000 0.000 0.285 5 I C -0.009 176.107 176.117 -0.002 0.000 1.166 5 I CA 0.036 61.334 61.300 -0.002 0.000 1.417 5 I CB 1.297 39.295 38.000 -0.003 0.000 1.382 5 I HN 0.305 nan 8.210 nan 0.000 0.588 6 S N 4.697 120.395 115.700 -0.003 0.000 3.919 6 S HA 0.143 4.613 4.470 -0.000 0.000 0.245 6 S C -0.114 174.483 174.600 -0.005 0.000 1.344 6 S CA -0.434 57.764 58.200 -0.004 0.000 0.896 6 S CB -0.867 62.331 63.200 -0.004 0.000 1.557 6 S HN 0.645 nan 8.310 nan 0.000 0.468 7 D N 1.820 122.218 120.400 -0.004 0.000 2.425 7 D HA 0.132 4.772 4.640 -0.000 0.000 0.274 7 D C 1.343 177.640 176.300 -0.006 0.000 1.242 7 D CA -0.494 53.503 54.000 -0.005 0.000 1.060 7 D CB 0.496 41.293 40.800 -0.004 0.000 1.112 7 D HN 0.235 nan 8.370 nan 0.000 0.561 8 E N 0.332 120.528 120.200 -0.006 0.000 2.511 8 E HA -0.074 4.276 4.350 -0.000 0.000 0.196 8 E C 0.652 177.246 176.600 -0.009 0.000 1.066 8 E CA 0.641 57.037 56.400 -0.008 0.000 0.871 8 E CB 0.153 29.849 29.700 -0.007 0.000 0.863 8 E HN 0.371 nan 8.360 nan 0.000 0.520 9 E N -0.072 120.124 120.200 -0.007 0.000 2.490 9 E HA 0.023 4.373 4.350 -0.000 0.000 0.209 9 E C 0.560 177.157 176.600 -0.006 0.000 0.971 9 E CA -0.187 56.209 56.400 -0.007 0.000 0.988 9 E CB -0.262 29.435 29.700 -0.005 0.000 1.029 9 E HN 0.099 nan 8.360 nan 0.000 0.496 10 C N 5.242 124.539 119.300 -0.004 0.000 2.155 10 C HA -0.055 4.405 4.460 -0.000 0.000 0.396 10 C C -0.574 174.415 174.990 -0.002 0.000 1.545 10 C CA -0.862 58.155 59.018 -0.002 0.000 1.442 10 C CB 0.337 28.076 27.740 -0.002 0.000 2.553 10 C HN 0.179 nan 8.230 nan 0.000 0.598 11 P HA -0.091 nan 4.420 nan 0.000 0.218 11 P C 1.581 178.890 177.300 0.015 0.000 1.149 11 P CA 1.504 64.609 63.100 0.008 0.000 0.817 11 P CB -0.039 31.670 31.700 0.015 0.000 0.785 12 V N 0.669 120.594 119.914 0.018 0.000 2.323 12 V HA -0.154 3.966 4.120 -0.000 0.000 0.244 12 V C 2.992 179.095 176.094 0.015 0.000 1.041 12 V CA 1.834 64.151 62.300 0.028 0.000 1.025 12 V CB -1.171 30.665 31.823 0.022 0.000 0.656 12 V HN 0.034 nan 8.190 nan 0.000 0.451 13 R N 0.348 120.849 120.500 0.001 0.000 2.083 13 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 13 R C 2.407 178.692 176.300 -0.025 0.000 1.137 13 R CA 1.644 57.739 56.100 -0.009 0.000 0.951 13 R CB -0.221 30.073 30.300 -0.009 0.000 0.851 13 R HN 0.425 nan 8.270 nan 0.000 0.434 14 K N 0.212 120.594 120.400 -0.030 0.000 2.044 14 K HA -0.073 4.247 4.320 -0.000 0.000 0.210 14 K C 1.049 177.583 176.600 -0.110 0.000 1.049 14 K CA 1.210 57.464 56.287 -0.054 0.000 0.927 14 K CB -0.174 32.299 32.500 -0.044 0.000 0.713 14 K HN 0.126 nan 8.250 nan 0.000 0.443 18 I N 0.079 120.567 120.570 -0.138 0.000 2.494 18 I HA 0.035 4.205 4.170 -0.000 0.000 0.250 18 I C 1.570 177.714 176.117 0.046 0.000 1.112 18 I CA 1.098 62.346 61.300 -0.086 0.000 1.438 18 I CB -0.038 37.627 38.000 -0.558 0.000 1.111 18 I HN -0.036 nan 8.210 nan 0.000 0.431 19 F N 0.698 120.717 119.950 0.115 0.000 2.765 19 F HA 0.244 4.771 4.527 -0.000 0.000 0.302 19 F C 2.421 178.232 175.800 0.018 0.000 1.111 19 F CA 0.036 58.078 58.000 0.070 0.000 1.359 19 F CB -0.158 38.862 39.000 0.034 0.000 1.097 19 F HN -0.043 nan 8.300 nan 0.000 0.577 20 A N 0.904 123.799 122.820 0.125 0.000 2.070 20 A HA 0.037 4.357 4.320 -0.000 0.000 0.220 20 A C 1.862 179.432 177.584 -0.023 0.000 1.159 20 A CA 0.886 52.940 52.037 0.030 0.000 0.656 20 A CB -1.269 17.724 19.000 -0.013 0.000 0.800 20 A HN 0.296 nan 8.150 nan 0.000 0.453 21 G N 0.017 108.804 108.800 -0.022 0.000 2.474 21 G HA2 0.227 4.187 3.960 -0.000 0.000 0.233 21 G HA3 0.227 4.187 3.960 -0.000 0.000 0.233 21 G C 0.892 175.713 174.900 -0.132 0.000 1.278 21 G CA 0.163 45.219 45.100 -0.074 0.000 0.861 21 G HN 0.439 nan 8.290 nan 0.000 0.567 22 K N 0.530 120.754 120.400 -0.292 0.000 2.283 22 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 22 K C 1.311 177.507 176.600 -0.673 0.000 1.048 22 K CA 1.155 57.094 56.287 -0.580 0.000 0.948 22 K CB -0.076 31.913 32.500 -0.852 0.000 0.742 22 K HN 0.759 nan 8.250 nan 0.000 0.458 23 W N 1.194 122.496 121.300 0.003 0.000 2.940 23 W HA 0.174 4.834 4.660 -0.000 0.000 0.297 23 W C 1.815 178.361 176.519 0.046 0.000 1.149 23 W CA -0.137 57.218 57.345 0.018 0.000 1.564 23 W CB 0.091 29.554 29.460 0.005 0.000 1.010 23 W HN -0.112 nan 8.180 nan 0.000 0.578 24 T N 1.944 116.640 114.554 0.238 0.000 2.622 24 T HA -0.223 4.127 4.350 -0.000 0.000 0.266 24 T C 1.791 176.619 174.700 0.212 0.000 1.047 24 T CA 1.393 63.643 62.100 0.250 0.000 1.159 24 T CB -0.622 68.422 68.868 0.294 0.000 0.863 24 T HN 0.049 nan 8.240 nan 0.000 0.422 25 L N 0.135 121.446 121.223 0.147 0.000 2.141 25 L HA -0.020 4.320 4.340 -0.000 0.000 0.209 25 L C 2.462 179.407 176.870 0.125 0.000 1.094 25 L CA 0.379 55.259 54.840 0.066 0.000 0.763 25 L CB -0.512 41.516 42.059 -0.052 0.000 0.908 25 L HN 0.182 nan 8.230 nan 0.000 0.437 26 L N 0.087 121.408 121.223 0.163 0.000 2.042 26 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 26 L C 2.366 179.392 176.870 0.259 0.000 1.076 26 L CA 1.850 56.842 54.840 0.253 0.000 0.749 26 L CB -0.608 41.626 42.059 0.291 0.000 0.893 26 L HN 0.139 nan 8.230 nan 0.000 0.432 27 I N -1.149 119.543 120.570 0.203 0.000 2.179 27 I HA -0.337 3.833 4.170 -0.000 0.000 0.242 27 I C 2.388 178.567 176.117 0.102 0.000 1.088 27 I CA 1.250 62.621 61.300 0.119 0.000 1.357 27 I CB -0.203 37.850 38.000 0.090 0.000 1.051 27 I HN 0.166 nan 8.210 nan 0.000 0.409 28 I N 0.067 120.716 120.570 0.131 0.000 2.163 28 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 28 I C 2.507 178.707 176.117 0.138 0.000 1.085 28 I CA 1.520 62.890 61.300 0.116 0.000 1.347 28 I CB -0.445 37.622 38.000 0.111 0.000 1.044 28 I HN 0.171 nan 8.210 nan 0.000 0.408 29 F N 1.596 121.554 119.950 0.013 0.000 2.120 29 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 29 F C 2.558 178.368 175.800 0.016 0.000 1.095 29 F CA 1.742 59.747 58.000 0.008 0.000 1.249 29 F CB -0.362 38.643 39.000 0.008 0.000 0.995 29 F HN 0.082 nan 8.300 nan 0.000 0.480 30 Q N 0.213 119.943 119.800 -0.117 0.000 2.137 30 Q HA -0.041 4.299 4.340 -0.000 0.000 0.198 30 Q C 2.554 178.469 176.000 -0.141 0.000 0.960 30 Q CA 1.542 57.209 55.803 -0.226 0.000 0.847 30 Q CB -0.354 28.329 28.738 -0.092 0.000 0.915 30 Q HN 0.505 nan 8.270 nan 0.000 0.448 31 I N 0.516 121.056 120.570 -0.050 0.000 2.142 31 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 31 I C 1.434 177.536 176.117 -0.025 0.000 1.078 31 I CA 0.638 61.933 61.300 -0.008 0.000 1.343 31 I CB -0.257 37.768 38.000 0.041 0.000 1.046 31 I HN 0.298 nan 8.210 nan 0.000 0.405 32 N N 0.699 119.384 118.700 -0.025 0.000 1.220 32 N HA -0.299 4.441 4.740 -0.000 0.000 0.114 32 N C 0.607 176.118 175.510 0.001 0.000 0.835 32 N CA 1.782 54.815 53.050 -0.027 0.000 0.863 32 N CB -0.549 37.871 38.487 -0.113 0.000 0.992 32 N HN 0.189 nan 8.380 nan 0.000 0.632 33 R N 1.085 121.582 120.500 -0.005 0.000 2.449 33 R HA 0.099 4.439 4.340 -0.000 0.000 0.262 33 R C 0.275 176.579 176.300 0.006 0.000 1.006 33 R CA 0.029 56.134 56.100 0.009 0.000 1.104 33 R CB 0.153 30.459 30.300 0.011 0.000 1.206 33 R HN 0.383 nan 8.270 nan 0.000 0.538 34 R N -0.359 120.141 120.500 0.001 0.000 3.006 34 R HA 0.526 4.866 4.340 -0.000 0.000 0.235 34 R C -0.473 175.841 176.300 0.023 0.000 1.362 34 R CA -0.741 55.362 56.100 0.005 0.000 1.067 34 R CB 0.273 30.566 30.300 -0.012 0.000 1.396 34 R HN -0.141 nan 8.270 nan 0.000 0.504 35 I N 0.547 121.131 120.570 0.023 0.000 2.377 35 I HA 0.479 4.649 4.170 -0.000 0.000 0.293 35 I C -0.485 175.652 176.117 0.034 0.000 0.987 35 I CA -0.793 60.530 61.300 0.039 0.000 1.185 35 I CB 1.577 39.594 38.000 0.029 0.000 1.341 35 I HN 0.481 nan 8.210 nan 0.000 0.455 36 I N 5.800 126.411 120.570 0.068 0.000 2.569 36 I HA 0.428 4.598 4.170 -0.000 0.000 0.290 36 I C -0.401 175.782 176.117 0.110 0.000 1.088 36 I CA -0.563 60.777 61.300 0.067 0.000 1.047 36 I CB 1.506 39.539 38.000 0.055 0.000 1.237 36 I HN 0.564 nan 8.210 nan 0.000 0.421 37 R N 4.605 125.149 120.500 0.073 0.000 2.582 37 R HA 0.111 4.451 4.340 -0.000 0.000 0.271 37 R C 0.417 176.826 176.300 0.181 0.000 1.078 37 R CA -0.104 56.057 56.100 0.101 0.000 1.127 37 R CB 0.573 30.905 30.300 0.053 0.000 1.038 37 R HN 0.654 nan 8.270 nan 0.000 0.500 38 Y N 2.059 122.446 120.300 0.146 0.000 2.096 38 Y HA -0.299 4.251 4.550 -0.000 0.000 0.278 38 Y C 2.012 177.961 175.900 0.081 0.000 1.192 38 Y CA 2.441 60.651 58.100 0.183 0.000 1.143 38 Y CB -0.474 38.090 38.460 0.173 0.000 0.963 38 Y HN 0.811 nan 8.280 nan 0.000 0.505 39 G N -0.840 108.041 108.800 0.135 0.000 2.408 39 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.217 39 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.217 39 G C 1.533 176.399 174.900 -0.057 0.000 1.150 39 G CA 0.825 45.940 45.100 0.025 0.000 0.776 39 G HN 0.556 nan 8.290 nan 0.000 0.542 40 E N -0.424 119.760 120.200 -0.027 0.000 2.208 40 E HA -0.035 4.315 4.350 -0.000 0.000 0.193 40 E C 2.291 178.847 176.600 -0.074 0.000 0.988 40 E CA 0.377 56.753 56.400 -0.040 0.000 0.828 40 E CB -0.102 29.587 29.700 -0.018 0.000 0.763 40 E HN 0.333 nan 8.360 nan 0.000 0.478 41 L N 1.209 122.373 121.223 -0.098 0.000 2.109 41 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 41 L C 2.160 178.903 176.870 -0.212 0.000 1.086 41 L CA 1.587 56.349 54.840 -0.131 0.000 0.760 41 L CB -0.311 41.683 42.059 -0.108 0.000 0.910 41 L HN -0.074 nan 8.230 nan 0.000 0.437 42 K N -0.302 119.900 120.400 -0.330 0.000 2.057 42 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 42 K C 2.146 178.628 176.600 -0.197 0.000 1.049 42 K CA 1.074 57.154 56.287 -0.346 0.000 0.931 42 K CB 0.001 32.234 32.500 -0.445 0.000 0.714 42 K HN 0.252 nan 8.250 nan 0.000 0.440 43 R N -0.120 120.298 120.500 -0.138 0.000 2.115 43 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 43 R C 2.074 178.335 176.300 -0.065 0.000 1.100 43 R CA 0.953 57.003 56.100 -0.083 0.000 0.980 43 R CB -0.779 29.487 30.300 -0.056 0.000 0.875 43 R HN 0.211 nan 8.270 nan 0.000 0.445 44 A N 0.631 123.408 122.820 -0.072 0.000 2.121 44 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 44 A C 1.005 178.576 177.584 -0.021 0.000 1.154 44 A CA 0.700 52.708 52.037 -0.047 0.000 0.679 44 A CB -0.132 18.833 19.000 -0.060 0.000 0.795 44 A HN 0.176 nan 8.150 nan 0.000 0.458 45 I N 0.741 121.281 120.570 -0.049 0.000 2.668 45 I HA 0.237 4.407 4.170 -0.000 0.000 0.276 45 I C -2.767 173.311 176.117 -0.064 0.000 1.139 45 I CA -2.094 59.195 61.300 -0.019 0.000 1.133 45 I CB 1.692 39.674 38.000 -0.030 0.000 1.327 45 I HN -0.083 nan 8.210 nan 0.000 0.520 46 P HA 0.157 nan 4.420 nan 0.000 0.268 46 P C 1.017 178.313 177.300 -0.007 0.000 1.204 46 P CA 0.584 63.673 63.100 -0.018 0.000 0.768 46 P CB 0.785 32.493 31.700 0.015 0.000 0.842 47 G N 2.532 111.307 108.800 -0.043 0.000 2.175 47 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 47 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 47 G C 0.079 174.900 174.900 -0.131 0.000 0.982 47 G CA -0.305 44.785 45.100 -0.016 0.000 0.641 47 G HN 0.594 nan 8.290 nan 0.000 0.527 48 I N 2.620 122.980 120.570 -0.350 0.000 2.395 48 I HA 0.533 4.703 4.170 -0.000 0.000 0.289 48 I C 1.117 177.030 176.117 -0.340 0.000 1.023 48 I CA -0.022 60.895 61.300 -0.639 0.000 1.350 48 I CB 1.087 38.460 38.000 -1.044 0.000 1.409 48 I HN 0.377 nan 8.210 nan 0.000 0.507 49 S N 5.094 120.637 115.700 -0.261 0.000 2.614 49 S HA 0.130 4.600 4.470 -0.000 0.000 0.265 49 S C 1.014 175.550 174.600 -0.106 0.000 1.303 49 S CA -0.286 57.838 58.200 -0.126 0.000 1.000 49 S CB 1.488 64.653 63.200 -0.059 0.000 0.935 49 S HN 0.827 nan 8.310 nan 0.000 0.551 50 E N 0.989 121.176 120.200 -0.022 0.000 2.097 50 E HA -0.170 4.180 4.350 -0.000 0.000 0.196 50 E C 0.994 177.625 176.600 0.051 0.000 1.000 50 E CA 1.027 57.464 56.400 0.063 0.000 0.804 50 E CB -0.052 29.695 29.700 0.079 0.000 0.740 50 E HN 0.667 nan 8.360 nan 0.000 0.454 54 I N 1.159 121.787 120.570 0.098 0.000 2.233 54 I HA -0.200 3.970 4.170 -0.000 0.000 0.243 54 I C 1.611 177.778 176.117 0.084 0.000 1.093 54 I CA 1.827 63.197 61.300 0.117 0.000 1.380 54 I CB -0.187 37.868 38.000 0.091 0.000 1.067 54 I HN 0.319 nan 8.210 nan 0.000 0.413 55 D N 0.701 121.142 120.400 0.068 0.000 2.123 55 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 55 D C 2.034 178.406 176.300 0.120 0.000 0.992 55 D CA 1.198 55.246 54.000 0.080 0.000 0.833 55 D CB -0.074 40.759 40.800 0.055 0.000 0.954 55 D HN 0.312 nan 8.370 nan 0.000 0.455 56 E N 0.373 120.633 120.200 0.100 0.000 2.072 56 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 56 E C 2.246 178.939 176.600 0.156 0.000 0.985 56 E CA 0.519 57.009 56.400 0.150 0.000 0.801 56 E CB -0.340 29.435 29.700 0.125 0.000 0.750 56 E HN 0.227 nan 8.360 nan 0.000 0.452 57 L N 0.334 121.587 121.223 0.049 0.000 2.042 57 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 57 L C 2.611 179.507 176.870 0.043 0.000 1.076 57 L CA 1.658 56.469 54.840 -0.047 0.000 0.749 57 L CB -0.417 41.547 42.059 -0.158 0.000 0.893 57 L HN 0.132 nan 8.230 nan 0.000 0.432 58 K N -0.134 120.326 120.400 0.101 0.000 2.002 58 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 58 K C 2.183 178.860 176.600 0.130 0.000 1.048 58 K CA 1.671 58.026 56.287 0.114 0.000 0.930 58 K CB -0.272 32.295 32.500 0.113 0.000 0.714 58 K HN 0.067 nan 8.250 nan 0.000 0.438 59 F N 1.620 121.588 119.950 0.029 0.000 2.091 59 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 59 F C 1.679 177.496 175.800 0.029 0.000 1.103 59 F CA 1.626 59.644 58.000 0.028 0.000 1.228 59 F CB -0.258 38.764 39.000 0.036 0.000 0.984 59 F HN -0.002 nan 8.300 nan 0.000 0.477 60 L N -1.142 120.108 121.223 0.045 0.000 2.093 60 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 60 L C 2.668 179.502 176.870 -0.060 0.000 1.085 60 L CA 1.064 55.880 54.840 -0.040 0.000 0.755 60 L CB -0.929 41.172 42.059 0.070 0.000 0.904 60 L HN 0.292 nan 8.230 nan 0.000 0.435 61 C N 0.011 119.306 119.300 -0.008 0.000 2.413 61 C HA -0.134 4.326 4.460 -0.000 0.000 0.276 61 C C 2.932 177.899 174.990 -0.038 0.000 1.236 61 C CA 1.095 60.121 59.018 0.014 0.000 1.735 61 C CB -1.491 26.289 27.740 0.067 0.000 2.031 61 C HN 0.713 nan 8.230 nan 0.000 0.474 62 G N -0.109 108.646 108.800 -0.075 0.000 2.442 62 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.219 62 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.219 62 G C 1.629 176.425 174.900 -0.173 0.000 1.141 62 G CA 0.696 45.732 45.100 -0.108 0.000 0.763 62 G HN 0.452 nan 8.290 nan 0.000 0.554 63 K N 0.395 120.627 120.400 -0.280 0.000 2.487 63 K HA 0.107 4.427 4.320 -0.000 0.000 0.192 63 K C 1.619 178.136 176.600 -0.139 0.000 1.027 63 K CA 0.552 56.671 56.287 -0.281 0.000 1.054 63 K CB -0.094 32.130 32.500 -0.460 0.000 0.824 63 K HN 0.390 nan 8.250 nan 0.000 0.510 64 G N 1.644 110.392 108.800 -0.087 0.000 2.176 64 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.252 64 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.252 64 G C 0.633 175.529 174.900 -0.005 0.000 1.024 64 G CA 0.356 45.436 45.100 -0.033 0.000 0.755 64 G HN 0.335 nan 8.290 nan 0.000 0.507 65 L N -0.534 120.689 121.223 -0.001 0.000 2.408 65 L HA 0.450 4.790 4.340 -0.000 0.000 0.215 65 L C 1.612 178.519 176.870 0.060 0.000 1.081 65 L CA 0.790 55.656 54.840 0.043 0.000 0.840 65 L CB 0.033 42.133 42.059 0.069 0.000 1.002 65 L HN 0.614 nan 8.230 nan 0.000 0.468 66 I N -2.938 117.669 120.570 0.061 0.000 2.828 66 I HA 0.436 4.606 4.170 -0.000 0.000 0.302 66 I C -1.145 175.046 176.117 0.123 0.000 1.101 66 I CA -0.905 60.453 61.300 0.098 0.000 1.031 66 I CB 2.349 40.406 38.000 0.095 0.000 1.231 66 I HN -0.155 nan 8.210 nan 0.000 0.427 67 K N 4.251 124.743 120.400 0.154 0.000 2.206 67 K HA 0.381 4.701 4.320 -0.000 0.000 0.264 67 K C -0.764 175.957 176.600 0.200 0.000 0.967 67 K CA -0.885 55.484 56.287 0.136 0.000 0.844 67 K CB 1.667 34.216 32.500 0.082 0.000 1.099 67 K HN 0.465 nan 8.250 nan 0.000 0.441 68 K N 3.522 124.008 120.400 0.144 0.000 2.156 68 K HA 0.288 4.608 4.320 -0.000 0.000 0.271 68 K C -1.254 175.296 176.600 -0.082 0.000 0.995 68 K CA -0.384 55.899 56.287 -0.007 0.000 0.890 68 K CB 1.369 33.926 32.500 0.096 0.000 1.073 68 K HN 0.579 nan 8.250 nan 0.000 0.454 69 K N 3.684 123.987 120.400 -0.161 0.000 2.578 69 K HA 0.172 4.492 4.320 -0.000 0.000 0.250 69 K C -0.905 175.614 176.600 -0.136 0.000 0.955 69 K CA -0.497 55.707 56.287 -0.138 0.000 0.825 69 K CB 1.363 33.820 32.500 -0.071 0.000 1.151 69 K HN 0.572 nan 8.250 nan 0.000 0.432 70 Q N 2.710 122.393 119.800 -0.196 0.000 2.235 70 Q HA 0.212 4.552 4.340 -0.000 0.000 0.250 70 Q C -1.040 174.802 176.000 -0.264 0.000 0.909 70 Q CA -0.302 55.426 55.803 -0.124 0.000 0.910 70 Q CB 1.323 30.000 28.738 -0.102 0.000 1.223 70 Q HN 0.502 nan 8.270 nan 0.000 0.432 71 Y N 1.894 122.159 120.300 -0.057 0.000 2.555 71 Y HA 0.226 4.776 4.550 -0.000 0.000 0.326 71 Y C -1.789 174.090 175.900 -0.035 0.000 0.984 71 Y CA -2.469 55.606 58.100 -0.041 0.000 1.298 71 Y CB 1.293 39.731 38.460 -0.038 0.000 1.094 71 Y HN 0.397 nan 8.280 nan 0.000 0.500 72 P HA 0.004 nan 4.420 nan 0.000 0.231 72 P C -0.541 176.784 177.300 0.041 0.000 1.756 72 P CA 0.336 63.453 63.100 0.028 0.000 0.990 72 P CB -0.074 31.623 31.700 -0.006 0.000 1.973 73 E N -0.508 119.729 120.200 0.062 0.000 2.450 73 E HA 0.581 4.931 4.350 -0.000 0.000 0.248 73 E C -1.072 175.544 176.600 0.027 0.000 0.930 73 E CA -1.314 55.114 56.400 0.047 0.000 0.854 73 E CB 1.061 30.799 29.700 0.064 0.000 1.355 73 E HN -0.198 nan 8.360 nan 0.000 0.402 74 V N 2.175 122.099 119.914 0.016 0.000 2.378 74 V HA 0.361 4.481 4.120 -0.000 0.000 0.288 74 V C -1.950 174.145 176.094 0.001 0.000 1.016 74 V CA -1.352 60.953 62.300 0.007 0.000 0.840 74 V CB 0.727 32.553 31.823 0.005 0.000 0.994 74 V HN 0.676 nan 8.190 nan 0.000 0.431 75 P HA 0.455 nan 4.420 nan 0.000 0.277 75 P C -2.788 174.515 177.300 0.005 0.000 1.240 75 P CA -1.602 61.499 63.100 0.000 0.000 0.798 75 P CB 0.682 32.381 31.700 -0.002 0.000 0.979 76 P HA 0.277 nan 4.420 nan 0.000 0.274 76 P C -0.581 176.732 177.300 0.021 0.000 1.237 76 P CA -0.223 62.892 63.100 0.025 0.000 0.793 76 P CB 0.788 32.498 31.700 0.016 0.000 0.977 77 R N -0.578 119.950 120.500 0.047 0.000 2.643 77 R HA 0.666 5.006 4.340 -0.000 0.000 0.269 77 R C -1.341 175.000 176.300 0.069 0.000 1.037 77 R CA -1.073 55.047 56.100 0.034 0.000 0.894 77 R CB 0.944 31.234 30.300 -0.018 0.000 1.238 77 R HN 0.178 nan 8.270 nan 0.000 0.459 78 V N -0.621 119.298 119.914 0.009 0.000 2.513 78 V HA 0.598 4.717 4.120 -0.000 0.000 0.299 78 V C -0.262 175.743 176.094 -0.147 0.000 1.035 78 V CA -0.815 61.431 62.300 -0.091 0.000 0.889 78 V CB 1.503 33.204 31.823 -0.203 0.000 0.988 78 V HN 0.836 nan 8.190 nan 0.000 0.440 79 E N 2.050 122.125 120.200 -0.209 0.000 2.256 79 E HA 0.635 4.985 4.350 -0.000 0.000 0.267 79 E C -1.914 174.471 176.600 -0.359 0.000 0.892 79 E CA -0.666 55.633 56.400 -0.168 0.000 0.775 79 E CB 2.647 32.353 29.700 0.010 0.000 1.207 79 E HN 0.737 nan 8.360 nan 0.000 0.420 80 Y N 0.413 120.764 120.300 0.085 0.000 2.446 80 Y HA 0.447 4.997 4.550 -0.000 0.000 0.345 80 Y C 0.230 176.161 175.900 0.052 0.000 0.984 80 Y CA -0.606 57.536 58.100 0.071 0.000 1.058 80 Y CB 2.202 40.705 38.460 0.072 0.000 1.220 80 Y HN 0.500 nan 8.280 nan 0.000 0.455 81 S N 1.841 117.668 115.700 0.212 0.000 2.618 81 S HA 0.736 5.206 4.470 -0.000 0.000 0.277 81 S C -1.456 173.216 174.600 0.120 0.000 1.138 81 S CA -1.082 57.196 58.200 0.131 0.000 0.844 81 S CB 1.051 64.304 63.200 0.088 0.000 1.127 81 S HN 0.575 nan 8.310 nan 0.000 0.474 82 L N 2.415 123.689 121.223 0.085 0.000 2.395 82 L HA 0.409 4.749 4.340 -0.000 0.000 0.269 82 L C 1.198 178.107 176.870 0.064 0.000 1.133 82 L CA -0.636 54.248 54.840 0.075 0.000 0.812 82 L CB 1.063 43.160 42.059 0.063 0.000 1.125 82 L HN 1.006 nan 8.230 nan 0.000 0.452 83 T N -0.927 113.663 114.554 0.061 0.000 2.788 83 T HA 0.191 4.541 4.350 -0.000 0.000 0.287 83 T C -1.879 172.847 174.700 0.044 0.000 1.007 83 T CA -1.555 60.574 62.100 0.048 0.000 1.005 83 T CB 0.887 69.780 68.868 0.041 0.000 1.012 83 T HN 0.360 nan 8.240 nan 0.000 0.530 84 P HA -0.060 nan 4.420 nan 0.000 0.216 84 P C 1.690 179.014 177.300 0.040 0.000 1.150 84 P CA 0.288 63.409 63.100 0.034 0.000 0.837 84 P CB -0.093 31.623 31.700 0.027 0.000 0.786 85 L N 0.101 121.348 121.223 0.040 0.000 1.989 85 L HA -0.079 4.261 4.340 -0.000 0.000 0.211 85 L C 2.355 179.267 176.870 0.070 0.000 1.071 85 L CA 2.535 57.405 54.840 0.050 0.000 0.749 85 L CB -1.745 40.337 42.059 0.039 0.000 0.890 85 L HN -0.013 nan 8.230 nan 0.000 0.431 86 G N -1.123 107.719 108.800 0.071 0.000 2.469 86 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.219 86 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.219 86 G C 1.395 176.337 174.900 0.070 0.000 1.150 86 G CA 0.930 46.081 45.100 0.084 0.000 0.763 86 G HN 0.602 nan 8.290 nan 0.000 0.561 87 E N 0.242 120.476 120.200 0.056 0.000 2.204 87 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 87 E C 2.253 178.878 176.600 0.042 0.000 0.990 87 E CA 0.724 57.152 56.400 0.046 0.000 0.821 87 E CB -0.070 29.654 29.700 0.039 0.000 0.750 87 E HN 0.394 nan 8.360 nan 0.000 0.477 88 K N 0.409 120.839 120.400 0.049 0.000 2.486 88 K HA -0.015 4.305 4.320 -0.000 0.000 0.194 88 K C 1.644 178.268 176.600 0.041 0.000 1.033 88 K CA 0.229 56.543 56.287 0.046 0.000 1.004 88 K CB 0.411 32.945 32.500 0.057 0.000 0.798 88 K HN -0.027 nan 8.250 nan 0.000 0.495 89 V N 1.032 120.967 119.914 0.035 0.000 3.129 89 V HA -0.106 4.014 4.120 -0.000 0.000 0.259 89 V C 1.827 177.879 176.094 -0.071 0.000 1.116 89 V CA 0.944 63.215 62.300 -0.048 0.000 1.127 89 V CB -0.345 31.441 31.823 -0.062 0.000 0.742 89 V HN 0.278 nan 8.190 nan 0.000 0.474 90 L N 0.314 121.534 121.223 -0.006 0.000 2.079 90 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 90 L C -0.004 176.866 176.870 -0.000 0.000 1.081 90 L CA 1.702 56.553 54.840 0.019 0.000 0.752 90 L CB -1.764 40.325 42.059 0.050 0.000 0.896 90 L HN 0.375 nan 8.230 nan 0.000 0.433 91 P HA -0.161 nan 4.420 nan 0.000 0.218 91 P C 1.755 179.030 177.300 -0.041 0.000 1.148 91 P CA 1.400 64.492 63.100 -0.013 0.000 0.822 91 P CB 0.046 31.744 31.700 -0.003 0.000 0.784 92 I N -1.064 119.458 120.570 -0.080 0.000 2.127 92 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 92 I C 2.304 178.340 176.117 -0.135 0.000 1.075 92 I CA 1.578 62.801 61.300 -0.128 0.000 1.334 92 I CB -0.639 37.216 38.000 -0.243 0.000 1.040 92 I HN -0.143 nan 8.210 nan 0.000 0.405 93 I N 0.475 120.961 120.570 -0.141 0.000 2.286 93 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 93 I C 2.026 178.062 176.117 -0.135 0.000 1.115 93 I CA 1.213 62.420 61.300 -0.156 0.000 1.392 93 I CB -0.538 37.404 38.000 -0.097 0.000 1.065 93 I HN 0.237 nan 8.210 nan 0.000 0.418 94 D N 0.859 121.225 120.400 -0.056 0.000 2.123 94 D HA -0.184 4.455 4.640 -0.000 0.000 0.196 94 D C 2.141 178.419 176.300 -0.037 0.000 0.992 94 D CA 1.161 55.144 54.000 -0.029 0.000 0.833 94 D CB -0.219 40.584 40.800 0.004 0.000 0.954 94 D HN 0.348 nan 8.370 nan 0.000 0.455 95 E N 0.135 120.311 120.200 -0.039 0.000 2.106 95 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 95 E C 2.490 179.084 176.600 -0.009 0.000 0.984 95 E CA 0.238 56.628 56.400 -0.017 0.000 0.806 95 E CB -0.067 29.620 29.700 -0.021 0.000 0.750 95 E HN 0.407 nan 8.360 nan 0.000 0.458 96 I N 1.256 121.786 120.570 -0.067 0.000 2.252 96 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 96 I C 2.534 178.625 176.117 -0.044 0.000 1.102 96 I CA 1.034 62.291 61.300 -0.072 0.000 1.385 96 I CB -0.294 37.612 38.000 -0.156 0.000 1.064 96 I HN -0.009 nan 8.210 nan 0.000 0.414 97 A N 0.653 123.400 122.820 -0.122 0.000 1.902 97 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 97 A C 2.392 179.958 177.584 -0.031 0.000 1.181 97 A CA 1.895 53.856 52.037 -0.127 0.000 0.623 97 A CB -0.544 18.353 19.000 -0.172 0.000 0.818 97 A HN 0.348 nan 8.150 nan 0.000 0.443 98 K N -1.404 118.995 120.400 -0.003 0.000 2.032 98 K HA -0.196 4.123 4.320 -0.000 0.000 0.209 98 K C 1.853 178.473 176.600 0.034 0.000 1.048 98 K CA 1.839 58.135 56.287 0.015 0.000 0.927 98 K CB -0.375 32.139 32.500 0.023 0.000 0.712 98 K HN 0.412 nan 8.250 nan 0.000 0.441 99 F N 1.498 121.413 119.950 -0.059 0.000 2.126 99 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 99 F C 1.254 177.023 175.800 -0.052 0.000 1.096 99 F CA 1.311 59.280 58.000 -0.052 0.000 1.255 99 F CB -0.703 38.263 39.000 -0.056 0.000 0.997 99 F HN 0.074 nan 8.300 nan 0.000 0.479 103 N N -0.060 118.422 118.700 -0.363 0.000 2.166 103 N HA 0.270 5.010 4.740 -0.000 0.000 0.213 103 N C -0.081 175.261 175.510 -0.279 0.000 1.222 103 N CA 0.097 52.904 53.050 -0.405 0.000 0.900 103 N CB 1.527 39.544 38.487 -0.784 0.000 1.055 103 N HN -0.090 nan 8.380 nan 0.000 0.515 104 L N 0.000 121.098 121.223 -0.208 0.000 2.949 104 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 104 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 104 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502