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 1ltt_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 0.000 177.594 177.584 0.016 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.012 19.000 0.021 0.000 0.831 2 P HA 0.227 nan 4.420 nan 0.000 0.268 2 P C -0.159 177.148 177.300 0.013 0.000 1.208 2 P CA 0.353 63.464 63.100 0.018 0.000 0.777 2 P CB 0.886 32.604 31.700 0.030 0.000 0.875 3 Q N -0.474 119.331 119.800 0.008 0.000 2.280 3 Q HA 0.098 4.438 4.340 -0.001 0.000 0.228 3 Q C 0.199 176.200 176.000 0.001 0.000 0.857 3 Q CA 0.317 56.123 55.803 0.004 0.000 0.939 3 Q CB 0.534 29.273 28.738 0.002 0.000 1.114 3 Q HN 0.773 nan 8.270 nan 0.000 0.514 4 T N -3.984 110.570 114.554 0.000 0.000 2.864 4 T HA 0.312 4.662 4.350 -0.001 0.000 0.299 4 T C 0.623 175.319 174.700 -0.007 0.000 1.166 4 T CA -0.798 61.298 62.100 -0.005 0.000 1.007 4 T CB 0.646 69.509 68.868 -0.008 0.000 1.219 4 T HN 0.107 nan 8.240 nan 0.000 0.506 5 I N 0.713 121.274 120.570 -0.016 0.000 2.286 5 I HA -0.149 4.021 4.170 -0.001 0.000 0.248 5 I C 2.178 178.280 176.117 -0.024 0.000 1.115 5 I CA 1.663 62.947 61.300 -0.026 0.000 1.392 5 I CB -0.264 37.710 38.000 -0.042 0.000 1.065 5 I HN 0.867 nan 8.210 nan 0.000 0.418 6 T N 0.248 114.789 114.554 -0.022 0.000 2.720 6 T HA -0.268 4.081 4.350 -0.001 0.000 0.268 6 T C 1.728 176.425 174.700 -0.005 0.000 1.037 6 T CA 1.855 63.943 62.100 -0.020 0.000 1.144 6 T CB -0.287 68.569 68.868 -0.021 0.000 0.864 6 T HN 0.502 nan 8.240 nan 0.000 0.444 7 E N 0.507 120.706 120.200 -0.000 0.000 2.077 7 E HA -0.098 4.252 4.350 -0.001 0.000 0.193 7 E C 2.188 178.804 176.600 0.026 0.000 0.989 7 E CA 0.775 57.179 56.400 0.008 0.000 0.800 7 E CB -0.181 29.522 29.700 0.005 0.000 0.746 7 E HN 0.445 nan 8.360 nan 0.000 0.452 8 L N 0.120 121.366 121.223 0.039 0.000 2.072 8 L HA -0.139 4.201 4.340 -0.001 0.000 0.205 8 L C 2.612 179.571 176.870 0.148 0.000 1.079 8 L CA 1.074 55.969 54.840 0.092 0.000 0.752 8 L CB -0.316 41.785 42.059 0.070 0.000 0.906 8 L HN 0.357 nan 8.230 nan 0.000 0.436 9 c N -0.264 118.376 118.600 0.067 0.000 2.413 9 c HA -0.175 4.394 4.570 -0.001 0.000 0.276 9 c C 3.010 177.173 174.090 0.123 0.000 1.248 9 c CA 1.555 57.918 56.329 0.056 0.000 1.742 9 c CB -0.799 41.691 42.510 -0.032 0.000 2.017 9 c HN 0.655 nan 8.230 nan 0.000 0.481 10 S N 0.228 115.967 115.700 0.064 0.000 2.493 10 S HA -0.155 4.315 4.470 -0.001 0.000 0.243 10 S C 1.434 176.045 174.600 0.018 0.000 0.991 10 S CA 1.168 59.391 58.200 0.038 0.000 0.957 10 S CB -0.466 62.741 63.200 0.011 0.000 0.756 10 S HN 0.738 nan 8.310 nan 0.000 0.521 11 E N -0.588 119.610 120.200 -0.003 0.000 2.435 11 E HA 0.032 4.381 4.350 -0.001 0.000 0.195 11 E C -0.522 175.841 176.600 -0.395 0.000 1.029 11 E CA 0.433 56.706 56.400 -0.212 0.000 0.865 11 E CB 0.180 29.672 29.700 -0.345 0.000 0.833 11 E HN 0.535 nan 8.360 nan 0.000 0.510 12 Y N 0.312 120.648 120.300 0.061 0.000 2.528 12 Y HA 0.365 4.914 4.550 -0.001 0.000 0.335 12 Y C 0.533 176.505 175.900 0.120 0.000 1.093 12 Y CA -1.117 57.059 58.100 0.127 0.000 1.134 12 Y CB 0.972 39.557 38.460 0.208 0.000 1.253 12 Y HN -0.275 nan 8.280 nan 0.000 0.478 13 R N 1.165 121.837 120.500 0.287 0.000 2.486 13 R HA 0.318 4.658 4.340 -0.001 0.000 0.286 13 R C -0.443 176.033 176.300 0.294 0.000 0.999 13 R CA -0.687 55.539 56.100 0.209 0.000 0.993 13 R CB 0.553 30.937 30.300 0.141 0.000 1.084 13 R HN 0.817 nan 8.270 nan 0.000 0.487 14 N N -0.464 118.366 118.700 0.218 0.000 2.815 14 N HA -0.144 4.595 4.740 -0.001 0.000 0.249 14 N C -0.669 175.000 175.510 0.264 0.000 1.114 14 N CA 1.612 54.804 53.050 0.237 0.000 0.717 14 N CB -1.361 37.288 38.487 0.269 0.000 1.074 14 N HN 0.889 nan 8.380 nan 0.000 0.555 15 T N -2.430 112.221 114.554 0.161 0.000 2.942 15 T HA 0.703 5.052 4.350 -0.001 0.000 0.289 15 T C -0.239 174.476 174.700 0.025 0.000 1.044 15 T CA -0.689 61.429 62.100 0.030 0.000 1.023 15 T CB 3.349 72.170 68.868 -0.078 0.000 1.123 15 T HN 0.276 nan 8.240 nan 0.000 0.512 16 Q N 0.679 120.476 119.800 -0.005 0.000 2.527 16 Q HA 0.448 4.788 4.340 -0.001 0.000 0.280 16 Q C -1.961 174.017 176.000 -0.036 0.000 0.977 16 Q CA -0.961 54.828 55.803 -0.023 0.000 0.837 16 Q CB 2.079 30.814 28.738 -0.006 0.000 1.454 16 Q HN 0.686 nan 8.270 nan 0.000 0.387 17 I N 2.942 123.459 120.570 -0.088 0.000 2.385 17 I HA 0.316 4.486 4.170 -0.001 0.000 0.294 17 I C -0.945 175.082 176.117 -0.149 0.000 0.988 17 I CA -0.405 60.851 61.300 -0.073 0.000 1.265 17 I CB 0.806 38.761 38.000 -0.074 0.000 1.388 17 I HN 0.655 nan 8.210 nan 0.000 0.480 18 Y N 3.341 123.588 120.300 -0.089 0.000 2.328 18 Y HA 0.238 4.787 4.550 -0.000 0.000 0.337 18 Y C 0.642 176.475 175.900 -0.112 0.000 0.966 18 Y CA -0.477 57.580 58.100 -0.072 0.000 1.136 18 Y CB 1.751 40.173 38.460 -0.064 0.000 1.170 18 Y HN 0.387 nan 8.280 nan 0.000 0.470 19 T N 5.813 120.379 114.554 0.021 0.000 2.782 19 T HA 0.185 4.535 4.350 -0.001 0.000 0.298 19 T C 1.305 175.982 174.700 -0.039 0.000 0.944 19 T CA -0.126 61.960 62.100 -0.024 0.000 1.001 19 T CB 0.110 68.959 68.868 -0.032 0.000 0.932 19 T HN 0.490 nan 8.240 nan 0.000 0.524 20 I N 2.720 123.217 120.570 -0.121 0.000 2.296 20 I HA 0.006 4.176 4.170 -0.001 0.000 0.242 20 I C 1.644 177.666 176.117 -0.160 0.000 1.087 20 I CA 0.813 61.964 61.300 -0.249 0.000 1.393 20 I CB -0.979 36.690 38.000 -0.552 0.000 1.093 20 I HN 0.812 nan 8.210 nan 0.000 0.421 21 N N 2.083 120.716 118.700 -0.112 0.000 2.705 21 N HA -0.226 4.514 4.740 -0.001 0.000 0.255 21 N C -0.680 174.812 175.510 -0.030 0.000 1.008 21 N CA 0.467 53.485 53.050 -0.053 0.000 0.742 21 N CB -0.467 38.000 38.487 -0.034 0.000 0.906 21 N HN 0.459 nan 8.380 nan 0.000 0.541 22 D N -0.356 120.033 120.400 -0.018 0.000 2.648 22 D HA 0.233 4.873 4.640 -0.001 0.000 0.244 22 D C -0.909 175.496 176.300 0.175 0.000 1.244 22 D CA -0.647 53.393 54.000 0.067 0.000 0.772 22 D CB 1.115 41.965 40.800 0.084 0.000 1.379 22 D HN 0.300 nan 8.370 nan 0.000 0.428 23 K N 0.989 121.500 120.400 0.185 0.000 2.118 23 K HA 0.440 4.760 4.320 -0.001 0.000 0.240 23 K C 0.004 176.811 176.600 0.344 0.000 1.035 23 K CA -0.539 55.876 56.287 0.214 0.000 0.899 23 K CB 0.643 33.201 32.500 0.096 0.000 1.085 23 K HN 0.412 nan 8.250 nan 0.000 0.498 24 I N 1.761 122.471 120.570 0.232 0.000 2.474 24 I HA -0.031 4.139 4.170 -0.001 0.000 0.287 24 I C 1.167 177.376 176.117 0.154 0.000 1.048 24 I CA -0.478 60.851 61.300 0.048 0.000 1.383 24 I CB 1.127 39.188 38.000 0.100 0.000 1.412 24 I HN 0.622 nan 8.210 nan 0.000 0.531 25 L N 5.538 126.790 121.223 0.049 0.000 2.127 25 L HA 0.109 4.448 4.340 -0.001 0.000 0.203 25 L C 0.839 177.804 176.870 0.158 0.000 1.080 25 L CA 1.246 56.156 54.840 0.117 0.000 0.768 25 L CB 0.031 42.129 42.059 0.064 0.000 0.924 25 L HN 0.791 nan 8.230 nan 0.000 0.444 26 S N -2.435 113.261 115.700 -0.007 0.000 2.607 26 S HA 0.474 4.944 4.470 -0.001 0.000 0.273 26 S C -1.342 173.078 174.600 -0.300 0.000 1.148 26 S CA -0.637 57.480 58.200 -0.139 0.000 0.833 26 S CB 1.344 64.489 63.200 -0.091 0.000 1.130 26 S HN 0.150 nan 8.310 nan 0.000 0.470 27 Y N 0.617 120.545 120.300 -0.619 0.000 2.373 27 Y HA 0.657 5.207 4.550 -0.001 0.000 0.336 27 Y C -1.114 174.592 175.900 -0.323 0.000 0.979 27 Y CA -0.154 57.626 58.100 -0.534 0.000 1.080 27 Y CB 2.192 40.131 38.460 -0.868 0.000 1.190 27 Y HN 0.889 nan 8.280 nan 0.000 0.446 28 T N 6.286 120.414 114.554 -0.710 0.000 2.861 28 T HA 0.344 4.694 4.350 -0.001 0.000 0.287 28 T C -1.523 172.759 174.700 -0.697 0.000 1.003 28 T CA -0.781 61.013 62.100 -0.509 0.000 0.977 28 T CB 1.487 70.181 68.868 -0.289 0.000 0.996 28 T HN 0.678 nan 8.240 nan 0.000 0.448 29 E N 1.601 121.519 120.200 -0.471 0.000 2.256 29 E HA 0.564 4.914 4.350 -0.001 0.000 0.268 29 E C -1.437 175.069 176.600 -0.157 0.000 0.877 29 E CA -0.558 55.639 56.400 -0.337 0.000 0.757 29 E CB 1.649 31.226 29.700 -0.206 0.000 1.183 29 E HN 0.533 nan 8.360 nan 0.000 0.418 30 S N 3.923 119.555 115.700 -0.115 0.000 2.521 30 S HA 0.416 4.886 4.470 -0.001 0.000 0.295 30 S C 0.075 174.649 174.600 -0.044 0.000 1.098 30 S CA -0.638 57.519 58.200 -0.072 0.000 0.999 30 S CB 0.931 64.088 63.200 -0.072 0.000 1.034 30 S HN 0.654 nan 8.310 nan 0.000 0.483 31 M N 3.337 122.919 119.600 -0.029 0.000 2.412 31 M HA 0.591 5.071 4.480 -0.001 0.000 0.315 31 M C 0.374 176.664 176.300 -0.016 0.000 1.092 31 M CA -0.601 54.688 55.300 -0.018 0.000 0.974 31 M CB 0.323 32.917 32.600 -0.009 0.000 1.437 31 M HN 0.479 nan 8.290 nan 0.000 0.524 32 A N 1.852 124.659 122.820 -0.021 0.000 2.520 32 A HA 0.543 4.863 4.320 -0.001 0.000 0.245 32 A C 0.907 178.482 177.584 -0.015 0.000 1.072 32 A CA 0.189 52.215 52.037 -0.018 0.000 0.761 32 A CB -0.340 18.647 19.000 -0.022 0.000 1.004 32 A HN 0.640 nan 8.150 nan 0.000 0.499 33 G N 1.113 109.906 108.800 -0.011 0.000 2.265 33 G HA2 0.328 4.288 3.960 -0.001 0.000 0.240 33 G HA3 0.328 4.288 3.960 -0.001 0.000 0.240 33 G C 0.592 175.487 174.900 -0.009 0.000 1.270 33 G CA 0.476 45.571 45.100 -0.009 0.000 0.901 33 G HN 1.061 nan 8.290 nan 0.000 0.507 34 K N -0.082 120.314 120.400 -0.007 0.000 3.547 34 K HA -0.158 4.162 4.320 -0.001 0.000 0.309 34 K C 1.032 177.627 176.600 -0.007 0.000 1.324 34 K CA 1.426 57.710 56.287 -0.005 0.000 0.988 34 K CB -0.556 31.941 32.500 -0.007 0.000 1.261 34 K HN 0.420 nan 8.250 nan 0.000 0.444 35 R N 1.204 121.697 120.500 -0.012 0.000 2.776 35 R HA 0.126 4.466 4.340 -0.001 0.000 0.391 35 R C -1.060 175.226 176.300 -0.022 0.000 1.116 35 R CA -0.107 55.982 56.100 -0.018 0.000 1.056 35 R CB 0.573 30.859 30.300 -0.024 0.000 1.369 35 R HN 0.207 nan 8.270 nan 0.000 0.590 36 E N 2.275 122.465 120.200 -0.016 0.000 1.893 36 E HA 0.222 4.572 4.350 -0.001 0.000 0.269 36 E C 0.561 177.149 176.600 -0.020 0.000 1.129 36 E CA 0.080 56.468 56.400 -0.019 0.000 0.904 36 E CB 0.476 30.170 29.700 -0.011 0.000 1.077 36 E HN 0.266 nan 8.360 nan 0.000 0.407 37 M N -1.069 118.509 119.600 -0.037 0.000 2.813 37 M HA 0.682 5.162 4.480 -0.001 0.000 0.270 37 M C -1.415 174.833 176.300 -0.086 0.000 1.267 37 M CA -1.212 54.064 55.300 -0.040 0.000 0.822 37 M CB 1.558 34.141 32.600 -0.029 0.000 1.671 37 M HN -0.002 nan 8.290 nan 0.000 0.468 38 V N 1.531 121.388 119.914 -0.095 0.000 2.735 38 V HA 0.662 4.782 4.120 -0.001 0.000 0.310 38 V C -0.967 175.029 176.094 -0.163 0.000 1.061 38 V CA -0.537 61.648 62.300 -0.192 0.000 0.913 38 V CB 2.318 34.063 31.823 -0.129 0.000 1.005 38 V HN 0.728 nan 8.190 nan 0.000 0.428 39 I N 5.714 126.137 120.570 -0.244 0.000 2.498 39 I HA 0.609 4.779 4.170 -0.001 0.000 0.290 39 I C -0.602 175.398 176.117 -0.195 0.000 1.032 39 I CA -0.619 60.584 61.300 -0.162 0.000 1.073 39 I CB 1.922 39.831 38.000 -0.150 0.000 1.251 39 I HN 0.581 nan 8.210 nan 0.000 0.426 40 I N 2.290 122.789 120.570 -0.118 0.000 2.689 40 I HA 0.807 4.976 4.170 -0.001 0.000 0.299 40 I C -0.388 175.597 176.117 -0.220 0.000 1.059 40 I CA -0.361 60.830 61.300 -0.182 0.000 1.055 40 I CB 2.408 40.310 38.000 -0.165 0.000 1.243 40 I HN 0.579 nan 8.210 nan 0.000 0.425 41 T N 0.808 115.178 114.554 -0.308 0.000 2.907 41 T HA 0.709 5.059 4.350 -0.001 0.000 0.292 41 T C -0.855 173.608 174.700 -0.396 0.000 1.043 41 T CA -0.517 61.430 62.100 -0.255 0.000 1.003 41 T CB 1.693 70.486 68.868 -0.124 0.000 1.084 41 T HN 0.444 nan 8.240 nan 0.000 0.483 42 F N 0.811 120.797 119.950 0.059 0.000 2.541 42 F HA 0.506 5.033 4.527 -0.000 0.000 0.331 42 F C 1.790 177.620 175.800 0.049 0.000 1.057 42 F CA -1.428 56.618 58.000 0.076 0.000 0.975 42 F CB 2.019 41.080 39.000 0.101 0.000 1.246 42 F HN 0.801 nan 8.300 nan 0.000 0.484 43 K N -1.052 119.496 120.400 0.246 0.000 2.362 43 K HA -0.101 4.218 4.320 -0.001 0.000 0.200 43 K C 1.426 178.101 176.600 0.124 0.000 1.046 43 K CA 1.607 57.979 56.287 0.141 0.000 0.952 43 K CB -0.371 32.197 32.500 0.113 0.000 0.753 43 K HN 0.594 nan 8.250 nan 0.000 0.466 44 S N -0.173 115.619 115.700 0.153 0.000 2.500 44 S HA 0.042 4.511 4.470 -0.001 0.000 0.239 44 S C 1.627 176.280 174.600 0.088 0.000 0.989 44 S CA 0.679 58.944 58.200 0.108 0.000 0.951 44 S CB -0.409 62.853 63.200 0.104 0.000 0.759 44 S HN 0.710 nan 8.310 nan 0.000 0.523 45 G N 0.413 109.268 108.800 0.091 0.000 2.254 45 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.225 45 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.225 45 G C -0.175 174.725 174.900 -0.001 0.000 1.003 45 G CA -0.054 45.069 45.100 0.038 0.000 0.622 45 G HN 0.522 nan 8.290 nan 0.000 0.507 46 E N 1.473 121.686 120.200 0.023 0.000 2.413 46 E HA 0.431 4.780 4.350 -0.001 0.000 0.263 46 E C -0.079 176.397 176.600 -0.207 0.000 1.015 46 E CA 0.765 57.078 56.400 -0.145 0.000 0.916 46 E CB 0.829 30.484 29.700 -0.076 0.000 0.947 46 E HN 0.282 nan 8.360 nan 0.000 0.440 47 T N 2.710 116.955 114.554 -0.514 0.000 2.876 47 T HA 0.646 4.996 4.350 -0.001 0.000 0.289 47 T C -0.678 173.630 174.700 -0.653 0.000 1.014 47 T CA -0.508 61.362 62.100 -0.383 0.000 0.986 47 T CB 0.501 69.223 68.868 -0.243 0.000 1.021 47 T HN 0.223 nan 8.240 nan 0.000 0.458 48 F N 1.062 120.992 119.950 -0.035 0.000 2.643 48 F HA 0.589 5.116 4.527 -0.000 0.000 0.314 48 F C -0.132 175.652 175.800 -0.026 0.000 1.096 48 F CA -1.091 56.898 58.000 -0.018 0.000 0.953 48 F CB 2.105 41.110 39.000 0.009 0.000 1.345 48 F HN 0.525 nan 8.300 nan 0.000 0.468 49 Q N -0.088 119.834 119.800 0.203 0.000 2.484 49 Q HA 0.851 5.190 4.340 -0.001 0.000 0.285 49 Q C -2.087 173.981 176.000 0.114 0.000 1.097 49 Q CA -1.168 54.694 55.803 0.099 0.000 0.802 49 Q CB 2.633 31.407 28.738 0.060 0.000 1.444 49 Q HN 0.405 nan 8.270 nan 0.000 0.429 50 V N 1.713 121.667 119.914 0.068 0.000 2.370 50 V HA 0.224 4.344 4.120 -0.001 0.000 0.283 50 V C -0.181 175.953 176.094 0.067 0.000 1.023 50 V CA -0.595 61.752 62.300 0.078 0.000 0.857 50 V CB 1.152 33.002 31.823 0.046 0.000 0.985 50 V HN 0.752 nan 8.190 nan 0.000 0.443 51 E N 2.550 122.815 120.200 0.109 0.000 2.415 51 E HA 0.174 4.524 4.350 -0.001 0.000 0.262 51 E C -0.356 176.297 176.600 0.088 0.000 1.038 51 E CA -0.357 56.109 56.400 0.110 0.000 0.921 51 E CB 1.163 30.968 29.700 0.174 0.000 0.950 51 E HN 0.474 nan 8.360 nan 0.000 0.438 52 V N 4.583 124.539 119.914 0.070 0.000 2.694 52 V HA -0.022 4.097 4.120 -0.001 0.000 0.306 52 V C -1.963 174.199 176.094 0.113 0.000 1.054 52 V CA -0.927 61.405 62.300 0.054 0.000 1.161 52 V CB 0.076 31.919 31.823 0.034 0.000 0.916 52 V HN 0.623 nan 8.190 nan 0.000 0.490 53 P HA 0.394 nan 4.420 nan 0.000 0.266 53 P C 0.177 177.597 177.300 0.200 0.000 1.195 53 P CA 0.545 63.726 63.100 0.134 0.000 0.768 53 P CB 0.628 32.331 31.700 0.006 0.000 0.838 54 G N -0.120 108.877 108.800 0.329 0.000 2.550 54 G HA2 0.263 4.223 3.960 -0.001 0.000 0.293 54 G HA3 0.263 4.223 3.960 -0.001 0.000 0.293 54 G C 0.527 175.426 174.900 -0.002 0.000 1.402 54 G CA -0.453 44.695 45.100 0.081 0.000 0.784 54 G HN 0.225 nan 8.290 nan 0.000 0.482 55 S N 0.359 116.024 115.700 -0.058 0.000 2.419 55 S HA -0.176 4.294 4.470 -0.001 0.000 0.235 55 S C 2.172 176.690 174.600 -0.137 0.000 1.019 55 S CA 1.812 59.971 58.200 -0.070 0.000 0.982 55 S CB -0.148 63.016 63.200 -0.061 0.000 0.789 55 S HN 0.755 nan 8.310 nan 0.000 0.490 56 Q N 1.474 121.104 119.800 -0.284 0.000 2.515 56 Q HA -0.034 4.306 4.340 -0.001 0.000 0.212 56 Q C -0.608 175.148 176.000 -0.405 0.000 0.970 56 Q CA 0.826 56.408 55.803 -0.369 0.000 0.941 56 Q CB -0.620 27.830 28.738 -0.480 0.000 0.998 56 Q HN 0.665 nan 8.270 nan 0.000 0.518 57 H N 1.066 120.091 119.070 -0.075 0.000 2.481 57 H HA 0.463 5.019 4.556 -0.001 0.000 0.333 57 H C 0.208 175.522 175.328 -0.024 0.000 1.066 57 H CA -0.958 55.059 56.048 -0.053 0.000 1.209 57 H CB 1.437 31.176 29.762 -0.038 0.000 1.445 57 H HN 0.228 nan 8.280 nan 0.000 0.488 58 I N -0.809 119.832 120.570 0.118 0.000 3.021 58 I HA 0.170 4.339 4.170 -0.001 0.000 0.303 58 I C 0.598 176.759 176.117 0.073 0.000 1.044 58 I CA -0.618 60.727 61.300 0.075 0.000 1.266 58 I CB 0.993 39.032 38.000 0.066 0.000 1.447 58 I HN 0.511 nan 8.210 nan 0.000 0.593 59 D N 1.598 122.028 120.400 0.050 0.000 2.182 59 D HA -0.152 4.488 4.640 -0.001 0.000 0.201 59 D C 2.235 178.554 176.300 0.031 0.000 0.986 59 D CA 1.950 55.972 54.000 0.037 0.000 0.847 59 D CB 0.065 40.882 40.800 0.028 0.000 0.942 59 D HN 0.781 nan 8.370 nan 0.000 0.467 60 S N -0.145 115.579 115.700 0.039 0.000 2.481 60 S HA -0.092 4.377 4.470 -0.001 0.000 0.231 60 S C 1.740 176.359 174.600 0.031 0.000 0.996 60 S CA 0.431 58.652 58.200 0.035 0.000 0.942 60 S CB -0.121 63.105 63.200 0.043 0.000 0.768 60 S HN 0.275 nan 8.310 nan 0.000 0.520 61 Q N 0.760 120.582 119.800 0.036 0.000 2.389 61 Q HA 0.142 4.481 4.340 -0.001 0.000 0.204 61 Q C 1.859 177.828 176.000 -0.052 0.000 0.944 61 Q CA 0.544 56.353 55.803 0.012 0.000 0.908 61 Q CB -0.018 28.742 28.738 0.036 0.000 1.002 61 Q HN 0.578 nan 8.270 nan 0.000 0.493 62 K N 1.044 121.420 120.400 -0.040 0.000 2.025 62 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 62 K C 2.016 178.592 176.600 -0.041 0.000 1.049 62 K CA 1.469 57.719 56.287 -0.060 0.000 0.933 62 K CB -0.012 32.473 32.500 -0.026 0.000 0.714 62 K HN 0.122 nan 8.250 nan 0.000 0.438 63 K N 0.499 120.889 120.400 -0.017 0.000 2.209 63 K HA -0.025 4.295 4.320 -0.001 0.000 0.204 63 K C 2.025 178.619 176.600 -0.011 0.000 1.048 63 K CA 1.396 57.677 56.287 -0.010 0.000 0.940 63 K CB -0.099 32.401 32.500 -0.000 0.000 0.729 63 K HN 0.039 nan 8.250 nan 0.000 0.451 64 A N 1.734 124.546 122.820 -0.012 0.000 1.968 64 A HA 0.040 4.359 4.320 -0.001 0.000 0.217 64 A C 2.101 179.674 177.584 -0.018 0.000 1.169 64 A CA 0.730 52.763 52.037 -0.007 0.000 0.638 64 A CB -0.438 18.566 19.000 0.006 0.000 0.812 64 A HN 0.297 nan 8.150 nan 0.000 0.446 65 I N -0.197 120.342 120.570 -0.051 0.000 2.286 65 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 65 I C 2.334 178.435 176.117 -0.027 0.000 1.115 65 I CA 1.113 62.376 61.300 -0.061 0.000 1.392 65 I CB -0.224 37.688 38.000 -0.146 0.000 1.065 65 I HN 0.271 nan 8.210 nan 0.000 0.418 66 E N 0.561 120.747 120.200 -0.023 0.000 2.072 66 E HA -0.216 4.134 4.350 -0.001 0.000 0.191 66 E C 2.132 178.736 176.600 0.006 0.000 0.985 66 E CA 0.887 57.284 56.400 -0.005 0.000 0.801 66 E CB -0.412 29.284 29.700 -0.006 0.000 0.750 66 E HN 0.433 nan 8.360 nan 0.000 0.452 67 R N 0.416 120.919 120.500 0.004 0.000 2.083 67 R HA -0.164 4.176 4.340 -0.001 0.000 0.237 67 R C 2.315 178.624 176.300 0.015 0.000 1.137 67 R CA 1.897 58.002 56.100 0.009 0.000 0.951 67 R CB -0.238 30.066 30.300 0.006 0.000 0.851 67 R HN 0.069 nan 8.270 nan 0.000 0.434 68 M N 1.118 120.727 119.600 0.015 0.000 2.159 68 M HA -0.110 4.369 4.480 -0.001 0.000 0.263 68 M C 1.586 177.913 176.300 0.044 0.000 1.063 68 M CA 1.801 57.115 55.300 0.024 0.000 1.110 68 M CB 0.032 32.645 32.600 0.020 0.000 1.374 68 M HN 0.042 nan 8.290 nan 0.000 0.411 69 K N -0.321 120.107 120.400 0.047 0.000 2.217 69 K HA -0.114 4.206 4.320 -0.001 0.000 0.202 69 K C 1.433 178.086 176.600 0.089 0.000 1.051 69 K CA 1.263 57.599 56.287 0.081 0.000 0.952 69 K CB -0.166 32.374 32.500 0.067 0.000 0.736 69 K HN 0.376 nan 8.250 nan 0.000 0.453 70 D N 0.045 120.475 120.400 0.050 0.000 2.123 70 D HA -0.094 4.546 4.640 -0.001 0.000 0.200 70 D C 1.803 178.117 176.300 0.025 0.000 0.976 70 D CA 1.254 55.274 54.000 0.033 0.000 0.831 70 D CB -0.376 40.435 40.800 0.019 0.000 0.974 70 D HN 0.081 nan 8.370 nan 0.000 0.469 71 T N 1.259 115.831 114.554 0.029 0.000 2.720 71 T HA -0.088 4.262 4.350 -0.001 0.000 0.268 71 T C 2.217 176.940 174.700 0.039 0.000 1.037 71 T CA 0.702 62.818 62.100 0.026 0.000 1.144 71 T CB -0.284 68.599 68.868 0.025 0.000 0.864 71 T HN 0.114 nan 8.240 nan 0.000 0.444 72 L N 0.328 121.592 121.223 0.070 0.000 2.156 72 L HA 0.034 4.374 4.340 -0.001 0.000 0.208 72 L C 2.840 179.742 176.870 0.054 0.000 1.095 72 L CA 1.009 55.912 54.840 0.105 0.000 0.770 72 L CB -0.446 41.709 42.059 0.160 0.000 0.914 72 L HN 0.149 nan 8.230 nan 0.000 0.439 73 R N 0.749 121.232 120.500 -0.029 0.000 2.081 73 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 73 R C 2.308 178.507 176.300 -0.168 0.000 1.131 73 R CA 1.571 57.463 56.100 -0.346 0.000 0.960 73 R CB -0.196 29.943 30.300 -0.268 0.000 0.856 73 R HN 0.335 nan 8.270 nan 0.000 0.436 74 I N 0.471 121.000 120.570 -0.068 0.000 2.617 74 I HA -0.142 4.027 4.170 -0.001 0.000 0.256 74 I C 1.161 177.259 176.117 -0.032 0.000 1.167 74 I CA 1.110 62.381 61.300 -0.049 0.000 1.469 74 I CB 0.082 38.064 38.000 -0.030 0.000 1.098 74 I HN 0.235 nan 8.210 nan 0.000 0.436 75 T N 0.179 114.733 114.554 0.001 0.000 2.867 75 T HA -0.229 4.121 4.350 -0.001 0.000 0.268 75 T C 1.518 176.227 174.700 0.016 0.000 1.057 75 T CA 1.551 63.662 62.100 0.019 0.000 1.136 75 T CB -0.349 68.552 68.868 0.056 0.000 0.874 75 T HN 0.485 nan 8.240 nan 0.000 0.466 76 Y N 1.768 122.018 120.300 -0.082 0.000 2.153 76 Y HA 0.066 4.615 4.550 -0.001 0.000 0.289 76 Y C 1.942 177.785 175.900 -0.095 0.000 1.127 76 Y CA 0.961 59.007 58.100 -0.091 0.000 1.131 76 Y CB -0.572 37.788 38.460 -0.167 0.000 0.995 76 Y HN 0.070 nan 8.280 nan 0.000 0.505 77 L N -0.033 121.066 121.223 -0.208 0.000 2.127 77 L HA -0.203 4.137 4.340 -0.001 0.000 0.211 77 L C 2.243 178.978 176.870 -0.225 0.000 1.089 77 L CA 1.964 56.651 54.840 -0.256 0.000 0.757 77 L CB -1.005 40.991 42.059 -0.104 0.000 0.899 77 L HN 0.415 nan 8.230 nan 0.000 0.434 78 T N -4.286 110.176 114.554 -0.154 0.000 3.129 78 T HA 0.046 4.396 4.350 -0.001 0.000 0.251 78 T C 0.642 175.271 174.700 -0.118 0.000 1.117 78 T CA -0.107 61.926 62.100 -0.112 0.000 1.034 78 T CB -0.130 68.699 68.868 -0.066 0.000 0.968 78 T HN 0.385 nan 8.240 nan 0.000 0.526 79 E N 0.890 120.988 120.200 -0.171 0.000 2.476 79 E HA -0.144 4.206 4.350 -0.001 0.000 0.251 79 E C -0.786 175.786 176.600 -0.047 0.000 1.130 79 E CA 0.388 56.712 56.400 -0.128 0.000 0.736 79 E CB -2.178 27.451 29.700 -0.119 0.000 1.298 79 E HN 0.538 nan 8.360 nan 0.000 0.400 80 T N 0.848 115.387 114.554 -0.025 0.000 2.869 80 T HA 0.238 4.587 4.350 -0.001 0.000 0.295 80 T C 0.363 175.085 174.700 0.038 0.000 0.987 80 T CA -0.470 61.631 62.100 0.002 0.000 1.109 80 T CB 0.971 69.840 68.868 0.003 0.000 0.932 80 T HN -0.010 nan 8.240 nan 0.000 0.518 81 K N 2.747 123.168 120.400 0.035 0.000 2.368 81 K HA 0.297 4.617 4.320 -0.001 0.000 0.282 81 K C -0.149 176.480 176.600 0.049 0.000 1.035 81 K CA 0.016 56.333 56.287 0.050 0.000 0.973 81 K CB 0.147 32.663 32.500 0.027 0.000 0.957 81 K HN 0.476 nan 8.250 nan 0.000 0.474 82 I N 2.754 123.367 120.570 0.071 0.000 2.396 82 I HA 0.048 4.217 4.170 -0.001 0.000 0.292 82 I C 0.934 177.040 176.117 -0.017 0.000 0.999 82 I CA -0.224 61.102 61.300 0.043 0.000 1.310 82 I CB 1.655 39.716 38.000 0.102 0.000 1.404 82 I HN 0.733 nan 8.210 nan 0.000 0.496 83 D N 5.117 125.501 120.400 -0.026 0.000 2.165 83 D HA 0.062 4.702 4.640 -0.001 0.000 0.213 83 D C 0.216 176.477 176.300 -0.064 0.000 0.983 83 D CA 1.559 55.535 54.000 -0.040 0.000 0.881 83 D CB 0.510 41.293 40.800 -0.028 0.000 1.028 83 D HN 0.400 nan 8.370 nan 0.000 0.457 84 K N -0.766 119.596 120.400 -0.064 0.000 2.444 84 K HA 0.642 4.961 4.320 -0.001 0.000 0.252 84 K C -1.168 175.372 176.600 -0.100 0.000 0.993 84 K CA -0.780 55.463 56.287 -0.074 0.000 0.847 84 K CB 2.603 35.069 32.500 -0.056 0.000 1.340 84 K HN 0.004 nan 8.250 nan 0.000 0.446 85 L N 0.934 122.086 121.223 -0.119 0.000 2.431 85 L HA 0.459 4.799 4.340 -0.001 0.000 0.266 85 L C -1.133 175.648 176.870 -0.150 0.000 0.978 85 L CA -1.008 53.719 54.840 -0.189 0.000 0.822 85 L CB 2.089 43.917 42.059 -0.385 0.000 1.310 85 L HN 0.689 nan 8.230 nan 0.000 0.409 86 c N 4.606 123.092 118.600 -0.189 0.000 2.295 86 c HA 0.837 5.407 4.570 -0.001 0.000 0.331 86 c C -0.065 173.846 174.090 -0.298 0.000 1.280 86 c CA -0.387 55.818 56.329 -0.207 0.000 1.746 86 c CB 0.333 42.699 42.510 -0.240 0.000 2.328 86 c HN 0.595 nan 8.230 nan 0.000 0.521 87 V N 4.132 123.916 119.914 -0.217 0.000 2.876 87 V HA 0.676 4.795 4.120 -0.001 0.000 0.312 87 V C -0.881 175.134 176.094 -0.132 0.000 1.085 87 V CA -0.844 61.362 62.300 -0.157 0.000 0.945 87 V CB 1.648 33.513 31.823 0.071 0.000 1.017 87 V HN 0.925 nan 8.190 nan 0.000 0.428 88 W N 3.962 125.312 121.300 0.084 0.000 2.388 88 W HA 0.326 4.985 4.660 -0.001 0.000 0.308 88 W C 0.611 177.201 176.519 0.117 0.000 1.263 88 W CA -0.163 57.233 57.345 0.084 0.000 1.286 88 W CB 1.181 30.674 29.460 0.055 0.000 1.294 88 W HN 1.023 nan 8.180 nan 0.000 0.493 89 N N 1.320 120.201 118.700 0.302 0.000 2.314 89 N HA -0.145 4.594 4.740 -0.001 0.000 0.200 89 N C 0.228 175.848 175.510 0.183 0.000 1.135 89 N CA 0.072 53.264 53.050 0.238 0.000 0.835 89 N CB -0.507 38.104 38.487 0.206 0.000 0.989 89 N HN 0.223 nan 8.380 nan 0.000 0.478 90 N N -0.155 118.656 118.700 0.186 0.000 2.455 90 N HA 0.162 4.901 4.740 -0.001 0.000 0.258 90 N C -0.825 174.739 175.510 0.091 0.000 1.158 90 N CA -0.151 52.968 53.050 0.115 0.000 0.893 90 N CB 0.213 38.755 38.487 0.092 0.000 1.173 90 N HN 0.020 nan 8.380 nan 0.000 0.503 91 K N -0.946 119.522 120.400 0.113 0.000 2.523 91 K HA 0.504 4.824 4.320 -0.001 0.000 0.257 91 K C -1.472 175.178 176.600 0.083 0.000 0.932 91 K CA -0.336 56.005 56.287 0.089 0.000 0.812 91 K CB 2.000 34.571 32.500 0.119 0.000 1.326 91 K HN -0.013 nan 8.250 nan 0.000 0.433 92 T N 3.702 118.285 114.554 0.048 0.000 2.812 92 T HA 0.491 4.841 4.350 -0.001 0.000 0.282 92 T C -2.427 172.281 174.700 0.012 0.000 0.990 92 T CA -1.410 60.706 62.100 0.026 0.000 0.960 92 T CB 1.360 70.235 68.868 0.011 0.000 0.948 92 T HN 0.351 nan 8.240 nan 0.000 0.438 93 P HA 0.124 nan 4.420 nan 0.000 0.270 93 P C 0.069 177.404 177.300 0.059 0.000 1.227 93 P CA -0.361 62.725 63.100 -0.024 0.000 0.788 93 P CB 0.374 32.039 31.700 -0.058 0.000 0.926 94 N N -0.430 118.323 118.700 0.088 0.000 2.441 94 N HA 0.187 4.926 4.740 -0.001 0.000 0.251 94 N C -0.078 175.630 175.510 0.329 0.000 1.242 94 N CA -0.046 53.155 53.050 0.251 0.000 0.898 94 N CB 0.266 38.969 38.487 0.360 0.000 1.100 94 N HN 0.454 nan 8.380 nan 0.000 0.443 95 S N 1.338 117.237 115.700 0.332 0.000 2.509 95 S HA 0.427 4.896 4.470 -0.001 0.000 0.297 95 S C -0.069 174.696 174.600 0.273 0.000 1.118 95 S CA -0.948 57.446 58.200 0.323 0.000 1.074 95 S CB 0.836 64.241 63.200 0.343 0.000 1.038 95 S HN 0.352 nan 8.310 nan 0.000 0.498 96 I N 2.713 123.370 120.570 0.144 0.000 2.598 96 I HA 0.208 4.377 4.170 -0.001 0.000 0.284 96 I C 1.235 177.316 176.117 -0.061 0.000 1.140 96 I CA -0.051 61.230 61.300 -0.032 0.000 1.420 96 I CB 0.761 38.744 38.000 -0.029 0.000 1.387 96 I HN 0.964 nan 8.210 nan 0.000 0.553 97 A N 5.293 127.884 122.820 -0.382 0.000 2.108 97 A HA 0.739 5.059 4.320 -0.001 0.000 0.206 97 A C 0.760 178.153 177.584 -0.319 0.000 1.212 97 A CA 0.692 52.364 52.037 -0.609 0.000 0.843 97 A CB 0.324 18.452 19.000 -1.454 0.000 0.902 97 A HN 0.782 nan 8.150 nan 0.000 0.477 98 A N -0.950 121.719 122.820 -0.253 0.000 2.605 98 A HA 0.669 4.989 4.320 -0.001 0.000 0.294 98 A C -1.337 176.168 177.584 -0.132 0.000 1.062 98 A CA -0.213 51.727 52.037 -0.162 0.000 0.682 98 A CB 0.589 19.490 19.000 -0.164 0.000 1.278 98 A HN 0.722 nan 8.150 nan 0.000 0.410 99 I N 0.795 121.316 120.570 -0.083 0.000 2.865 99 I HA 0.777 4.947 4.170 -0.001 0.000 0.302 99 I C -0.450 175.640 176.117 -0.045 0.000 1.140 99 I CA -0.302 60.960 61.300 -0.064 0.000 1.021 99 I CB 2.346 40.327 38.000 -0.032 0.000 1.233 99 I HN 1.047 nan 8.210 nan 0.000 0.427 100 S N 6.918 122.595 115.700 -0.038 0.000 2.546 100 S HA 0.795 5.265 4.470 -0.001 0.000 0.274 100 S C -0.972 173.618 174.600 -0.017 0.000 1.121 100 S CA -0.904 57.280 58.200 -0.026 0.000 0.887 100 S CB 1.961 65.143 63.200 -0.030 0.000 1.094 100 S HN 0.622 nan 8.310 nan 0.000 0.474 101 M N 1.369 120.963 119.600 -0.009 0.000 2.501 101 M HA 0.622 5.101 4.480 -0.001 0.000 0.293 101 M C -1.096 175.200 176.300 -0.006 0.000 1.192 101 M CA -0.745 54.553 55.300 -0.003 0.000 0.886 101 M CB 2.477 35.081 32.600 0.006 0.000 1.710 101 M HN 0.791 nan 8.290 nan 0.000 0.457 102 K N 1.326 121.723 120.400 -0.005 0.000 2.427 102 K HA 0.513 4.832 4.320 -0.001 0.000 0.252 102 K C -1.412 175.185 176.600 -0.004 0.000 0.931 102 K CA -0.521 55.762 56.287 -0.006 0.000 0.793 102 K CB 2.037 34.532 32.500 -0.009 0.000 1.211 102 K HN 0.724 nan 8.250 nan 0.000 0.426 103 N N 0.000 118.698 118.700 -0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 103 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667