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 1eei_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.697 174.700 -0.005 0.000 1.109 1 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 1 T CB 0.000 68.868 68.868 0.001 0.000 0.612 2 P HA 0.197 nan 4.420 nan 0.000 0.266 2 P C 0.094 177.392 177.300 -0.003 0.000 1.195 2 P CA -0.088 63.010 63.100 -0.005 0.000 0.768 2 P CB 1.086 32.788 31.700 0.003 0.000 0.838 3 Q N 0.923 120.719 119.800 -0.007 0.000 2.384 3 Q HA 0.077 4.417 4.340 -0.000 0.000 0.207 3 Q C 0.677 176.672 176.000 -0.008 0.000 0.904 3 Q CA 0.458 56.257 55.803 -0.007 0.000 0.933 3 Q CB 0.380 29.113 28.738 -0.008 0.000 1.077 3 Q HN 0.678 nan 8.270 nan 0.000 0.522 4 N N -1.054 117.640 118.700 -0.011 0.000 2.732 4 N HA 0.170 4.909 4.740 -0.000 0.000 0.259 4 N C 0.302 175.801 175.510 -0.018 0.000 1.402 4 N CA -0.454 52.587 53.050 -0.015 0.000 0.829 4 N CB 1.173 39.650 38.487 -0.017 0.000 1.495 4 N HN -0.112 nan 8.380 nan 0.000 0.511 5 I N 0.562 121.116 120.570 -0.026 0.000 2.361 5 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 5 I C 1.608 177.700 176.117 -0.042 0.000 1.133 5 I CA 1.641 62.918 61.300 -0.038 0.000 1.413 5 I CB -0.039 37.931 38.000 -0.050 0.000 1.073 5 I HN 0.623 nan 8.210 nan 0.000 0.424 6 T N 0.642 115.173 114.554 -0.037 0.000 2.737 6 T HA -0.163 4.187 4.350 -0.000 0.000 0.265 6 T C 1.450 176.133 174.700 -0.029 0.000 1.038 6 T CA 1.713 63.791 62.100 -0.038 0.000 1.144 6 T CB -0.306 68.541 68.868 -0.034 0.000 0.866 6 T HN 0.406 nan 8.240 nan 0.000 0.434 7 D N 0.930 121.317 120.400 -0.023 0.000 2.178 7 D HA -0.011 4.629 4.640 -0.000 0.000 0.202 7 D C 2.037 178.331 176.300 -0.010 0.000 0.974 7 D CA 0.445 54.434 54.000 -0.020 0.000 0.841 7 D CB -0.404 40.385 40.800 -0.019 0.000 0.953 7 D HN 0.267 nan 8.370 nan 0.000 0.478 8 L N 0.020 121.244 121.223 0.002 0.000 2.027 8 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 8 L C 2.488 179.412 176.870 0.090 0.000 1.074 8 L CA 1.251 56.117 54.840 0.043 0.000 0.745 8 L CB -0.256 41.823 42.059 0.033 0.000 0.898 8 L HN 0.081 nan 8.230 nan 0.000 0.433 9 c N 0.102 118.712 118.600 0.016 0.000 2.413 9 c HA -0.172 4.398 4.570 -0.000 0.000 0.276 9 c C 3.025 177.142 174.090 0.044 0.000 1.236 9 c CA 0.960 57.282 56.329 -0.012 0.000 1.735 9 c CB -1.097 41.363 42.510 -0.084 0.000 2.031 9 c HN 0.694 nan 8.230 nan 0.000 0.474 10 A N -0.432 122.389 122.820 0.002 0.000 2.178 10 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 10 A C 1.882 179.431 177.584 -0.058 0.000 1.157 10 A CA 1.379 53.404 52.037 -0.021 0.000 0.689 10 A CB -0.625 18.356 19.000 -0.033 0.000 0.787 10 A HN 0.818 nan 8.150 nan 0.000 0.465 11 E N -1.687 118.472 120.200 -0.068 0.000 2.511 11 E HA 0.003 4.353 4.350 -0.000 0.000 0.196 11 E C -0.784 175.485 176.600 -0.552 0.000 1.066 11 E CA 0.188 56.412 56.400 -0.293 0.000 0.871 11 E CB 0.009 29.495 29.700 -0.357 0.000 0.863 11 E HN 0.780 nan 8.360 nan 0.000 0.520 12 Y N -1.088 119.133 120.300 -0.132 0.000 2.602 12 Y HA 0.321 4.871 4.550 -0.000 0.000 0.342 12 Y C 0.170 176.002 175.900 -0.112 0.000 1.029 12 Y CA -1.041 56.995 58.100 -0.108 0.000 1.080 12 Y CB 0.992 39.453 38.460 0.002 0.000 1.284 12 Y HN -0.114 nan 8.280 nan 0.000 0.485 13 H N 0.487 119.706 119.070 0.248 0.000 2.508 13 H HA 0.227 4.783 4.556 -0.000 0.000 0.358 13 H C -0.097 175.357 175.328 0.210 0.000 1.212 13 H CA -0.223 55.926 56.048 0.168 0.000 1.356 13 H CB 0.442 30.285 29.762 0.134 0.000 1.525 13 H HN 0.592 nan 8.280 nan 0.000 0.578 14 N N 0.322 119.194 118.700 0.287 0.000 2.721 14 N HA -0.180 4.559 4.740 -0.000 0.000 0.249 14 N C -0.517 175.088 175.510 0.157 0.000 1.072 14 N CA 1.283 54.459 53.050 0.209 0.000 0.710 14 N CB -1.419 37.210 38.487 0.236 0.000 0.993 14 N HN 0.753 nan 8.380 nan 0.000 0.547 15 T N -2.435 112.156 114.554 0.063 0.000 2.927 15 T HA 0.715 5.064 4.350 -0.000 0.000 0.286 15 T C -0.175 174.486 174.700 -0.065 0.000 1.040 15 T CA -0.747 61.308 62.100 -0.076 0.000 1.010 15 T CB 3.110 71.864 68.868 -0.190 0.000 1.177 15 T HN 0.342 nan 8.240 nan 0.000 0.546 16 Q N 0.150 119.890 119.800 -0.099 0.000 2.617 16 Q HA 0.438 4.777 4.340 -0.000 0.000 0.270 16 Q C -1.934 174.005 176.000 -0.102 0.000 0.967 16 Q CA -1.103 54.642 55.803 -0.097 0.000 0.887 16 Q CB 1.090 29.762 28.738 -0.109 0.000 1.516 16 Q HN 0.596 nan 8.270 nan 0.000 0.395 17 I N 2.256 122.755 120.570 -0.119 0.000 2.472 17 I HA 0.331 4.501 4.170 -0.000 0.000 0.290 17 I C -0.513 175.514 176.117 -0.150 0.000 1.016 17 I CA -0.315 60.928 61.300 -0.096 0.000 1.348 17 I CB 0.843 38.794 38.000 -0.082 0.000 1.417 17 I HN 0.710 nan 8.210 nan 0.000 0.521 18 H N 2.683 121.718 119.070 -0.058 0.000 2.539 18 H HA 0.337 4.893 4.556 -0.000 0.000 0.332 18 H C -0.393 174.870 175.328 -0.109 0.000 1.031 18 H CA -0.283 55.747 56.048 -0.031 0.000 1.206 18 H CB 1.388 31.165 29.762 0.025 0.000 1.446 18 H HN 0.418 nan 8.280 nan 0.000 0.496 19 T N 5.551 120.112 114.554 0.012 0.000 2.743 19 T HA 0.128 4.478 4.350 -0.000 0.000 0.293 19 T C 0.835 175.487 174.700 -0.080 0.000 0.945 19 T CA -0.564 61.509 62.100 -0.046 0.000 1.030 19 T CB 0.699 69.546 68.868 -0.035 0.000 0.912 19 T HN 0.354 nan 8.240 nan 0.000 0.483 20 L N 2.616 123.740 121.223 -0.165 0.000 2.526 20 L HA 0.299 4.639 4.340 -0.000 0.000 0.210 20 L C 0.961 177.758 176.870 -0.121 0.000 1.048 20 L CA 0.533 55.224 54.840 -0.248 0.000 0.852 20 L CB -1.477 40.189 42.059 -0.655 0.000 1.128 20 L HN 0.731 nan 8.230 nan 0.000 0.482 21 N N 1.599 120.251 118.700 -0.079 0.000 2.686 21 N HA -0.222 4.518 4.740 -0.000 0.000 0.261 21 N C -0.630 174.897 175.510 0.027 0.000 1.001 21 N CA 0.712 53.753 53.050 -0.015 0.000 0.764 21 N CB -0.592 37.889 38.487 -0.010 0.000 0.898 21 N HN 0.407 nan 8.380 nan 0.000 0.544 22 D N -0.659 119.784 120.400 0.071 0.000 2.653 22 D HA 0.228 4.868 4.640 -0.000 0.000 0.258 22 D C -1.081 175.405 176.300 0.311 0.000 1.252 22 D CA -0.813 53.292 54.000 0.174 0.000 0.777 22 D CB 1.040 41.965 40.800 0.207 0.000 1.339 22 D HN 0.209 nan 8.370 nan 0.000 0.422 23 K N 0.907 121.478 120.400 0.285 0.000 2.138 23 K HA 0.496 4.816 4.320 -0.000 0.000 0.251 23 K C 0.128 176.918 176.600 0.316 0.000 1.015 23 K CA -0.610 55.833 56.287 0.259 0.000 0.917 23 K CB 0.802 33.380 32.500 0.131 0.000 1.021 23 K HN 0.371 nan 8.250 nan 0.000 0.485 24 I N 2.516 123.172 120.570 0.143 0.000 2.556 24 I HA -0.042 4.127 4.170 -0.000 0.000 0.284 24 I C 0.801 176.953 176.117 0.058 0.000 1.114 24 I CA -0.196 60.988 61.300 -0.194 0.000 1.418 24 I CB 0.317 38.311 38.000 -0.010 0.000 1.394 24 I HN 0.704 nan 8.210 nan 0.000 0.552 25 F N 5.515 125.354 119.950 -0.185 0.000 2.219 25 F HA -0.009 4.518 4.527 -0.000 0.000 0.294 25 F C 1.242 177.088 175.800 0.076 0.000 1.086 25 F CA 0.518 58.527 58.000 0.015 0.000 1.330 25 F CB 0.304 39.302 39.000 -0.004 0.000 1.047 25 F HN 0.509 nan 8.300 nan 0.000 0.495 26 S N -1.342 114.270 115.700 -0.148 0.000 2.546 26 S HA 0.440 4.910 4.470 -0.000 0.000 0.274 26 S C -1.609 172.742 174.600 -0.416 0.000 1.121 26 S CA -0.589 57.402 58.200 -0.348 0.000 0.887 26 S CB 1.691 64.769 63.200 -0.203 0.000 1.094 26 S HN 0.224 nan 8.310 nan 0.000 0.474 27 Y N 1.120 120.947 120.300 -0.790 0.000 2.391 27 Y HA 0.670 5.220 4.550 -0.000 0.000 0.341 27 Y C -0.956 174.723 175.900 -0.368 0.000 0.965 27 Y CA -0.127 57.603 58.100 -0.617 0.000 1.067 27 Y CB 2.251 40.155 38.460 -0.927 0.000 1.199 27 Y HN 0.895 nan 8.280 nan 0.000 0.450 28 T N 6.440 120.400 114.554 -0.992 0.000 2.881 28 T HA 0.415 4.765 4.350 -0.000 0.000 0.290 28 T C -1.457 172.816 174.700 -0.712 0.000 1.000 28 T CA -0.893 60.827 62.100 -0.633 0.000 0.978 28 T CB 1.432 70.096 68.868 -0.339 0.000 0.997 28 T HN 0.710 nan 8.240 nan 0.000 0.443 29 E N 0.736 120.696 120.200 -0.400 0.000 2.340 29 E HA 0.736 5.086 4.350 -0.000 0.000 0.273 29 E C -1.224 175.316 176.600 -0.100 0.000 0.891 29 E CA -0.934 55.335 56.400 -0.217 0.000 0.757 29 E CB 2.105 31.767 29.700 -0.062 0.000 1.231 29 E HN 0.420 nan 8.360 nan 0.000 0.439 30 S N 1.787 117.447 115.700 -0.066 0.000 2.536 30 S HA 0.401 4.870 4.470 -0.000 0.000 0.287 30 S C -0.089 174.501 174.600 -0.018 0.000 1.101 30 S CA -0.809 57.367 58.200 -0.040 0.000 0.950 30 S CB 1.051 64.224 63.200 -0.044 0.000 1.056 30 S HN 0.642 nan 8.310 nan 0.000 0.481 31 L N 2.549 123.765 121.223 -0.011 0.000 2.766 31 L HA 0.713 5.052 4.340 -0.000 0.000 0.242 31 L C 0.825 177.693 176.870 -0.004 0.000 1.136 31 L CA -0.129 54.709 54.840 -0.003 0.000 0.933 31 L CB -0.626 41.434 42.059 0.002 0.000 1.241 31 L HN 0.596 nan 8.230 nan 0.000 0.522 32 A N 1.266 124.081 122.820 -0.009 0.000 2.520 32 A HA 0.496 4.816 4.320 -0.000 0.000 0.245 32 A C 1.099 178.679 177.584 -0.005 0.000 1.072 32 A CA 0.273 52.305 52.037 -0.008 0.000 0.761 32 A CB -0.586 18.407 19.000 -0.011 0.000 1.004 32 A HN 0.475 nan 8.150 nan 0.000 0.499 33 G N 1.510 110.308 108.800 -0.004 0.000 2.138 33 G HA2 0.268 4.228 3.960 -0.000 0.000 0.244 33 G HA3 0.268 4.228 3.960 -0.000 0.000 0.244 33 G C 0.629 175.528 174.900 -0.002 0.000 1.166 33 G CA 0.566 45.664 45.100 -0.002 0.000 0.902 33 G HN 1.059 nan 8.290 nan 0.000 0.460 34 K N 0.437 120.837 120.400 0.000 0.000 3.472 34 K HA -0.167 4.153 4.320 -0.000 0.000 0.315 34 K C 0.866 177.466 176.600 0.000 0.000 1.320 34 K CA 1.242 57.530 56.287 0.001 0.000 0.962 34 K CB -0.558 31.941 32.500 -0.001 0.000 1.251 34 K HN 0.468 nan 8.250 nan 0.000 0.443 35 R N 1.029 121.528 120.500 -0.002 0.000 2.668 35 R HA 0.095 4.435 4.340 -0.000 0.000 0.435 35 R C -0.947 175.349 176.300 -0.007 0.000 1.059 35 R CA -0.107 55.990 56.100 -0.006 0.000 1.073 35 R CB 0.557 30.850 30.300 -0.012 0.000 1.401 35 R HN 0.185 nan 8.270 nan 0.000 0.590 36 E N 2.278 122.478 120.200 -0.000 0.000 1.791 36 E HA 0.132 4.482 4.350 -0.000 0.000 0.263 36 E C 0.549 177.151 176.600 0.003 0.000 1.213 36 E CA 0.210 56.610 56.400 0.001 0.000 0.991 36 E CB 0.149 29.852 29.700 0.006 0.000 1.068 36 E HN 0.277 nan 8.360 nan 0.000 0.417 37 M N -0.728 118.867 119.600 -0.009 0.000 2.843 37 M HA 0.874 5.353 4.480 -0.000 0.000 0.273 37 M C -1.402 174.870 176.300 -0.047 0.000 1.286 37 M CA -1.349 53.945 55.300 -0.010 0.000 0.807 37 M CB 1.840 34.438 32.600 -0.004 0.000 1.684 37 M HN 0.099 nan 8.290 nan 0.000 0.458 38 A N 1.143 123.931 122.820 -0.052 0.000 2.435 38 A HA 0.935 5.255 4.320 -0.000 0.000 0.304 38 A C -1.347 176.160 177.584 -0.130 0.000 1.064 38 A CA -0.763 51.183 52.037 -0.153 0.000 0.727 38 A CB 1.441 20.393 19.000 -0.079 0.000 1.284 38 A HN 0.823 nan 8.150 nan 0.000 0.415 39 I N 2.449 122.876 120.570 -0.238 0.000 2.533 39 I HA 0.518 4.688 4.170 -0.000 0.000 0.290 39 I C -0.636 175.367 176.117 -0.190 0.000 1.056 39 I CA -0.562 60.654 61.300 -0.140 0.000 1.057 39 I CB 1.998 39.921 38.000 -0.128 0.000 1.240 39 I HN 0.746 nan 8.210 nan 0.000 0.423 40 I N 2.083 122.626 120.570 -0.046 0.000 2.892 40 I HA 0.868 5.038 4.170 -0.000 0.000 0.306 40 I C -0.412 175.698 176.117 -0.012 0.000 1.078 40 I CA -0.437 60.828 61.300 -0.060 0.000 1.032 40 I CB 2.468 40.478 38.000 0.016 0.000 1.229 40 I HN 0.597 nan 8.210 nan 0.000 0.435 41 T N -0.123 114.374 114.554 -0.096 0.000 2.883 41 T HA 0.713 5.063 4.350 -0.000 0.000 0.296 41 T C -1.059 173.545 174.700 -0.160 0.000 1.117 41 T CA -0.552 61.546 62.100 -0.004 0.000 1.006 41 T CB 1.777 70.689 68.868 0.073 0.000 1.191 41 T HN 0.477 nan 8.240 nan 0.000 0.508 42 F N 0.328 120.395 119.950 0.195 0.000 2.598 42 F HA 0.615 5.142 4.527 -0.000 0.000 0.327 42 F C 1.747 177.561 175.800 0.024 0.000 1.057 42 F CA -1.353 56.769 58.000 0.204 0.000 0.957 42 F CB 2.110 41.223 39.000 0.188 0.000 1.278 42 F HN 0.741 nan 8.300 nan 0.000 0.484 43 K N 0.774 121.264 120.400 0.150 0.000 2.173 43 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 43 K C 1.387 177.912 176.600 -0.127 0.000 1.046 43 K CA 2.079 58.248 56.287 -0.196 0.000 0.929 43 K CB -0.154 32.335 32.500 -0.019 0.000 0.720 43 K HN 0.709 nan 8.250 nan 0.000 0.453 44 N N -0.703 118.016 118.700 0.031 0.000 2.521 44 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 44 N C 1.001 176.504 175.510 -0.011 0.000 1.146 44 N CA 1.163 54.220 53.050 0.011 0.000 0.893 44 N CB 0.287 38.803 38.487 0.048 0.000 0.975 44 N HN 0.356 nan 8.380 nan 0.000 0.451 45 G N -1.262 107.524 108.800 -0.023 0.000 2.217 45 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.246 45 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.246 45 G C 0.275 175.141 174.900 -0.056 0.000 0.990 45 G CA 0.164 45.234 45.100 -0.050 0.000 0.627 45 G HN 0.840 nan 8.290 nan 0.000 0.522 46 A N 0.557 123.372 122.820 -0.007 0.000 2.548 46 A HA 0.551 4.871 4.320 -0.000 0.000 0.247 46 A C 0.634 178.037 177.584 -0.302 0.000 1.067 46 A CA 1.657 53.584 52.037 -0.183 0.000 0.757 46 A CB 0.172 19.168 19.000 -0.007 0.000 0.996 46 A HN 0.859 nan 8.150 nan 0.000 0.504 47 T N 2.809 116.957 114.554 -0.676 0.000 2.807 47 T HA 0.676 5.026 4.350 -0.000 0.000 0.279 47 T C -0.877 173.331 174.700 -0.821 0.000 0.993 47 T CA 0.080 61.877 62.100 -0.503 0.000 0.970 47 T CB 0.466 69.169 68.868 -0.275 0.000 0.950 47 T HN 0.399 nan 8.240 nan 0.000 0.441 48 F N 1.349 121.325 119.950 0.044 0.000 2.613 48 F HA 0.601 5.128 4.527 0.000 0.000 0.314 48 F C 0.037 175.870 175.800 0.054 0.000 1.075 48 F CA -1.158 56.882 58.000 0.067 0.000 0.945 48 F CB 2.048 41.115 39.000 0.111 0.000 1.310 48 F HN 0.498 nan 8.300 nan 0.000 0.467 49 Q N -0.147 119.816 119.800 0.273 0.000 2.484 49 Q HA 0.847 5.187 4.340 -0.000 0.000 0.285 49 Q C -2.114 173.993 176.000 0.178 0.000 1.097 49 Q CA -1.133 54.767 55.803 0.162 0.000 0.802 49 Q CB 2.588 31.395 28.738 0.114 0.000 1.444 49 Q HN 0.434 nan 8.270 nan 0.000 0.429 50 V N 2.104 122.091 119.914 0.121 0.000 2.313 50 V HA 0.208 4.328 4.120 -0.000 0.000 0.278 50 V C -0.204 175.951 176.094 0.101 0.000 1.017 50 V CA -0.575 61.798 62.300 0.122 0.000 0.823 50 V CB 0.910 32.788 31.823 0.091 0.000 1.010 50 V HN 0.771 nan 8.190 nan 0.000 0.443 51 E N 2.515 122.796 120.200 0.135 0.000 2.459 51 E HA 0.095 4.444 4.350 -0.000 0.000 0.264 51 E C -0.281 176.385 176.600 0.110 0.000 1.055 51 E CA -0.184 56.292 56.400 0.128 0.000 0.957 51 E CB 0.985 30.793 29.700 0.180 0.000 0.952 51 E HN 0.442 nan 8.360 nan 0.000 0.448 52 V N 4.433 124.403 119.914 0.093 0.000 2.655 52 V HA 0.039 4.159 4.120 -0.000 0.000 0.300 52 V C -1.999 174.180 176.094 0.141 0.000 1.044 52 V CA -1.295 61.049 62.300 0.072 0.000 1.095 52 V CB 0.464 32.314 31.823 0.044 0.000 0.952 52 V HN 0.605 nan 8.190 nan 0.000 0.485 53 P HA 0.302 nan 4.420 nan 0.000 0.265 53 P C 0.195 177.630 177.300 0.224 0.000 1.193 53 P CA 0.603 63.783 63.100 0.133 0.000 0.765 53 P CB 0.557 32.266 31.700 0.015 0.000 0.823 54 G N 0.288 109.330 108.800 0.403 0.000 2.749 54 G HA2 0.357 4.317 3.960 -0.000 0.000 0.300 54 G HA3 0.357 4.317 3.960 -0.000 0.000 0.300 54 G C 0.666 175.574 174.900 0.015 0.000 1.352 54 G CA -0.172 44.980 45.100 0.087 0.000 0.789 54 G HN 0.326 nan 8.290 nan 0.000 0.509 55 S N -0.411 115.256 115.700 -0.055 0.000 2.474 55 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 55 S C 1.872 176.404 174.600 -0.114 0.000 0.997 55 S CA 1.695 59.860 58.200 -0.057 0.000 0.949 55 S CB -0.106 63.065 63.200 -0.047 0.000 0.766 55 S HN 0.695 nan 8.310 nan 0.000 0.517 56 Q N 1.211 120.858 119.800 -0.254 0.000 2.378 56 Q HA 0.009 4.349 4.340 -0.000 0.000 0.205 56 Q C -0.208 175.604 176.000 -0.313 0.000 0.954 56 Q CA 0.829 56.432 55.803 -0.334 0.000 0.901 56 Q CB -0.744 27.694 28.738 -0.501 0.000 0.981 56 Q HN 0.776 nan 8.270 nan 0.000 0.483 57 H N 1.021 120.038 119.070 -0.088 0.000 2.483 57 H HA 0.542 5.098 4.556 -0.000 0.000 0.338 57 H C 0.143 175.457 175.328 -0.023 0.000 1.152 57 H CA -0.869 55.141 56.048 -0.063 0.000 1.264 57 H CB 1.438 31.168 29.762 -0.054 0.000 1.510 57 H HN 0.231 nan 8.280 nan 0.000 0.530 58 I N -1.363 119.289 120.570 0.137 0.000 2.607 58 I HA 0.280 4.450 4.170 -0.000 0.000 0.305 58 I C 0.178 176.337 176.117 0.070 0.000 0.995 58 I CA -0.894 60.456 61.300 0.084 0.000 1.148 58 I CB 1.747 39.793 38.000 0.076 0.000 1.323 58 I HN 0.477 nan 8.210 nan 0.000 0.461 59 D N 2.450 122.879 120.400 0.049 0.000 2.170 59 D HA -0.234 4.406 4.640 -0.000 0.000 0.193 59 D C 2.254 178.571 176.300 0.028 0.000 1.004 59 D CA 2.288 56.309 54.000 0.034 0.000 0.860 59 D CB -0.197 40.620 40.800 0.027 0.000 0.931 59 D HN 0.816 nan 8.370 nan 0.000 0.448 60 S N -0.188 115.534 115.700 0.036 0.000 2.469 60 S HA -0.168 4.301 4.470 -0.000 0.000 0.238 60 S C 1.704 176.322 174.600 0.029 0.000 0.998 60 S CA 0.775 58.996 58.200 0.034 0.000 0.957 60 S CB -0.261 62.966 63.200 0.045 0.000 0.764 60 S HN 0.347 nan 8.310 nan 0.000 0.514 61 Q N 0.684 120.501 119.800 0.027 0.000 2.354 61 Q HA 0.127 4.467 4.340 -0.000 0.000 0.203 61 Q C 1.928 177.892 176.000 -0.061 0.000 0.933 61 Q CA 0.437 56.239 55.803 -0.003 0.000 0.901 61 Q CB -0.043 28.701 28.738 0.009 0.000 1.007 61 Q HN 0.624 nan 8.270 nan 0.000 0.495 62 K N 1.240 121.612 120.400 -0.046 0.000 2.001 62 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 62 K C 1.931 178.506 176.600 -0.042 0.000 1.050 62 K CA 1.425 57.679 56.287 -0.056 0.000 0.934 62 K CB -0.099 32.388 32.500 -0.022 0.000 0.718 62 K HN 0.054 nan 8.250 nan 0.000 0.443 63 K N 0.303 120.692 120.400 -0.018 0.000 2.097 63 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 63 K C 2.213 178.808 176.600 -0.009 0.000 1.049 63 K CA 1.134 57.416 56.287 -0.009 0.000 0.933 63 K CB -0.119 32.382 32.500 0.000 0.000 0.717 63 K HN 0.186 nan 8.250 nan 0.000 0.442 64 A N 1.268 124.082 122.820 -0.011 0.000 1.969 64 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 64 A C 2.024 179.602 177.584 -0.011 0.000 1.169 64 A CA 1.068 53.103 52.037 -0.003 0.000 0.635 64 A CB -0.455 18.550 19.000 0.008 0.000 0.810 64 A HN 0.166 nan 8.150 nan 0.000 0.445 65 I N -0.329 120.215 120.570 -0.044 0.000 2.252 65 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 65 I C 2.280 178.389 176.117 -0.014 0.000 1.102 65 I CA 1.123 62.391 61.300 -0.053 0.000 1.385 65 I CB -0.281 37.636 38.000 -0.138 0.000 1.064 65 I HN 0.276 nan 8.210 nan 0.000 0.414 66 E N 0.525 120.717 120.200 -0.012 0.000 2.107 66 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 66 E C 2.105 178.714 176.600 0.015 0.000 0.982 66 E CA 0.800 57.203 56.400 0.005 0.000 0.809 66 E CB -0.352 29.349 29.700 0.002 0.000 0.756 66 E HN 0.454 nan 8.360 nan 0.000 0.459 67 R N 0.309 120.816 120.500 0.011 0.000 2.075 67 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 67 R C 2.266 178.579 176.300 0.022 0.000 1.126 67 R CA 1.416 57.524 56.100 0.014 0.000 0.963 67 R CB -0.181 30.125 30.300 0.010 0.000 0.858 67 R HN 0.048 nan 8.270 nan 0.000 0.435 68 M N 1.231 120.848 119.600 0.028 0.000 2.159 68 M HA -0.110 4.370 4.480 -0.000 0.000 0.263 68 M C 1.589 177.928 176.300 0.066 0.000 1.063 68 M CA 1.812 57.138 55.300 0.043 0.000 1.110 68 M CB 0.050 32.679 32.600 0.049 0.000 1.374 68 M HN 0.037 nan 8.290 nan 0.000 0.411 69 K N -0.283 120.160 120.400 0.071 0.000 2.097 69 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 69 K C 1.626 178.274 176.600 0.081 0.000 1.050 69 K CA 1.422 57.776 56.287 0.112 0.000 0.938 69 K CB -0.322 32.242 32.500 0.106 0.000 0.718 69 K HN 0.357 nan 8.250 nan 0.000 0.442 70 D N 0.354 120.778 120.400 0.040 0.000 2.104 70 D HA -0.130 4.510 4.640 -0.000 0.000 0.194 70 D C 1.879 178.175 176.300 -0.007 0.000 0.994 70 D CA 1.386 55.390 54.000 0.007 0.000 0.830 70 D CB -0.454 40.349 40.800 0.006 0.000 0.959 70 D HN 0.113 nan 8.370 nan 0.000 0.452 71 T N 1.276 115.838 114.554 0.013 0.000 2.684 71 T HA -0.088 4.262 4.350 -0.000 0.000 0.267 71 T C 2.204 176.914 174.700 0.017 0.000 1.036 71 T CA 0.650 62.759 62.100 0.014 0.000 1.148 71 T CB -0.282 68.601 68.868 0.025 0.000 0.863 71 T HN 0.130 nan 8.240 nan 0.000 0.436 72 L N 0.446 121.698 121.223 0.048 0.000 2.093 72 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 72 L C 2.841 179.667 176.870 -0.074 0.000 1.085 72 L CA 1.293 56.181 54.840 0.080 0.000 0.755 72 L CB -0.552 41.637 42.059 0.216 0.000 0.904 72 L HN 0.189 nan 8.230 nan 0.000 0.435 73 R N 0.548 120.877 120.500 -0.285 0.000 2.073 73 R HA -0.214 4.126 4.340 -0.000 0.000 0.234 73 R C 2.320 178.476 176.300 -0.241 0.000 1.134 73 R CA 1.790 57.518 56.100 -0.620 0.000 0.952 73 R CB -0.272 29.729 30.300 -0.498 0.000 0.850 73 R HN 0.188 nan 8.270 nan 0.000 0.433 74 I N 1.019 121.511 120.570 -0.129 0.000 2.353 74 I HA -0.076 4.094 4.170 -0.000 0.000 0.248 74 I C 2.108 178.192 176.117 -0.056 0.000 1.119 74 I CA 1.434 62.686 61.300 -0.079 0.000 1.417 74 I CB -0.365 37.602 38.000 -0.053 0.000 1.078 74 I HN 0.310 nan 8.210 nan 0.000 0.421 75 A N -0.176 122.630 122.820 -0.023 0.000 1.883 75 A HA -0.312 4.008 4.320 -0.000 0.000 0.217 75 A C 2.405 179.991 177.584 0.003 0.000 1.186 75 A CA 2.163 54.205 52.037 0.008 0.000 0.624 75 A CB -1.443 17.589 19.000 0.053 0.000 0.822 75 A HN 0.607 nan 8.150 nan 0.000 0.444 76 Y N 0.540 120.782 120.300 -0.097 0.000 2.070 76 Y HA -0.191 4.359 4.550 -0.000 0.000 0.280 76 Y C 1.968 177.807 175.900 -0.102 0.000 1.148 76 Y CA 2.015 60.054 58.100 -0.103 0.000 1.125 76 Y CB -0.547 37.821 38.460 -0.154 0.000 0.975 76 Y HN 0.197 nan 8.280 nan 0.000 0.492 77 L N -0.186 120.858 121.223 -0.297 0.000 2.191 77 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 77 L C 2.147 178.855 176.870 -0.269 0.000 1.103 77 L CA 1.896 56.529 54.840 -0.344 0.000 0.769 77 L CB -0.805 41.172 42.059 -0.137 0.000 0.908 77 L HN 0.460 nan 8.230 nan 0.000 0.438 78 T N -4.902 109.542 114.554 -0.183 0.000 3.086 78 T HA 0.093 4.443 4.350 -0.000 0.000 0.250 78 T C 0.656 175.283 174.700 -0.122 0.000 1.074 78 T CA -0.206 61.818 62.100 -0.127 0.000 0.988 78 T CB 0.073 68.896 68.868 -0.075 0.000 0.988 78 T HN 0.352 nan 8.240 nan 0.000 0.530 79 E N 0.376 120.475 120.200 -0.169 0.000 2.586 79 E HA -0.182 4.167 4.350 -0.000 0.000 0.259 79 E C 0.327 176.910 176.600 -0.029 0.000 1.107 79 E CA 0.057 56.390 56.400 -0.112 0.000 0.754 79 E CB -2.086 27.552 29.700 -0.104 0.000 1.335 79 E HN 0.855 nan 8.360 nan 0.000 0.411 80 A N 1.548 124.359 122.820 -0.016 0.000 2.540 80 A HA 0.101 4.421 4.320 -0.000 0.000 0.239 80 A C 0.549 178.169 177.584 0.059 0.000 1.061 80 A CA 0.387 52.434 52.037 0.017 0.000 0.758 80 A CB 0.408 19.417 19.000 0.016 0.000 0.991 80 A HN 0.240 nan 8.150 nan 0.000 0.502 81 K N 2.625 123.059 120.400 0.057 0.000 2.379 81 K HA 0.360 4.680 4.320 -0.000 0.000 0.284 81 K C -0.944 175.708 176.600 0.087 0.000 1.044 81 K CA -0.255 56.081 56.287 0.082 0.000 0.974 81 K CB 0.387 32.920 32.500 0.054 0.000 0.962 81 K HN 0.403 nan 8.250 nan 0.000 0.474 82 V N 5.162 125.157 119.914 0.134 0.000 2.383 82 V HA 0.039 4.159 4.120 -0.000 0.000 0.275 82 V C 1.275 177.380 176.094 0.019 0.000 1.036 82 V CA -0.271 62.091 62.300 0.103 0.000 0.889 82 V CB 1.184 33.137 31.823 0.217 0.000 0.985 82 V HN 0.984 nan 8.190 nan 0.000 0.459 83 E N 4.718 124.914 120.200 -0.007 0.000 2.011 83 E HA 0.027 4.376 4.350 -0.000 0.000 0.191 83 E C 0.311 176.868 176.600 -0.073 0.000 0.979 83 E CA 0.877 57.257 56.400 -0.033 0.000 0.822 83 E CB 0.395 30.082 29.700 -0.023 0.000 0.782 83 E HN 0.653 nan 8.360 nan 0.000 0.459 84 K N -0.384 119.971 120.400 -0.075 0.000 2.480 84 K HA 0.555 4.875 4.320 -0.000 0.000 0.258 84 K C -1.199 175.326 176.600 -0.126 0.000 0.990 84 K CA -0.653 55.572 56.287 -0.102 0.000 0.857 84 K CB 2.236 34.692 32.500 -0.073 0.000 1.384 84 K HN 0.031 nan 8.250 nan 0.000 0.446 85 L N 1.021 122.147 121.223 -0.162 0.000 2.410 85 L HA 0.453 4.792 4.340 -0.000 0.000 0.270 85 L C -1.029 175.756 176.870 -0.142 0.000 0.983 85 L CA -1.019 53.699 54.840 -0.204 0.000 0.822 85 L CB 2.006 43.807 42.059 -0.429 0.000 1.285 85 L HN 0.699 nan 8.230 nan 0.000 0.409 86 c N 5.114 123.619 118.600 -0.158 0.000 2.307 86 c HA 0.818 5.388 4.570 -0.000 0.000 0.340 86 c C 0.174 174.129 174.090 -0.225 0.000 1.275 86 c CA -0.337 55.883 56.329 -0.180 0.000 1.811 86 c CB 0.188 42.559 42.510 -0.232 0.000 2.372 86 c HN 0.623 nan 8.230 nan 0.000 0.531 87 V N 3.912 123.732 119.914 -0.156 0.000 3.102 87 V HA 0.711 4.831 4.120 -0.000 0.000 0.312 87 V C -0.965 175.024 176.094 -0.175 0.000 1.135 87 V CA -0.910 61.334 62.300 -0.095 0.000 1.022 87 V CB 1.753 33.695 31.823 0.198 0.000 1.056 87 V HN 0.923 nan 8.190 nan 0.000 0.436 88 W N 3.034 124.328 121.300 -0.010 0.000 2.331 88 W HA 0.365 5.025 4.660 -0.000 0.000 0.306 88 W C 0.433 176.850 176.519 -0.170 0.000 1.162 88 W CA -0.219 57.095 57.345 -0.052 0.000 1.232 88 W CB 1.604 31.055 29.460 -0.015 0.000 1.235 88 W HN 1.003 nan 8.180 nan 0.000 0.479 89 N N 1.216 119.858 118.700 -0.096 0.000 2.370 89 N HA -0.150 4.590 4.740 -0.000 0.000 0.198 89 N C 0.314 175.791 175.510 -0.054 0.000 1.156 89 N CA 0.165 52.947 53.050 -0.447 0.000 0.839 89 N CB -0.437 37.832 38.487 -0.364 0.000 0.989 89 N HN 0.256 nan 8.380 nan 0.000 0.468 90 N N 0.024 118.768 118.700 0.073 0.000 2.279 90 N HA 0.068 4.808 4.740 -0.000 0.000 0.226 90 N C -0.609 174.957 175.510 0.092 0.000 1.126 90 N CA -0.096 53.007 53.050 0.089 0.000 0.846 90 N CB 0.389 38.922 38.487 0.076 0.000 1.050 90 N HN -0.018 nan 8.380 nan 0.000 0.502 91 K N -0.254 120.233 120.400 0.144 0.000 2.477 91 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 91 K C -1.036 175.700 176.600 0.225 0.000 0.952 91 K CA -0.385 55.987 56.287 0.142 0.000 0.826 91 K CB 2.039 34.614 32.500 0.125 0.000 1.331 91 K HN -0.073 nan 8.250 nan 0.000 0.437 92 T N 3.034 117.673 114.554 0.141 0.000 2.847 92 T HA 0.414 4.764 4.350 -0.000 0.000 0.291 92 T C -2.337 172.395 174.700 0.055 0.000 0.998 92 T CA -1.241 60.920 62.100 0.102 0.000 0.967 92 T CB 1.589 70.489 68.868 0.053 0.000 0.954 92 T HN 0.256 nan 8.240 nan 0.000 0.441 93 P HA 0.199 nan 4.420 nan 0.000 0.273 93 P C -0.113 177.303 177.300 0.194 0.000 1.250 93 P CA -0.532 62.580 63.100 0.020 0.000 0.793 93 P CB 0.325 32.008 31.700 -0.028 0.000 1.011 94 H N -0.442 118.684 119.070 0.094 0.000 3.034 94 H HA 0.243 4.799 4.556 -0.000 0.000 0.324 94 H C 0.204 175.721 175.328 0.316 0.000 1.015 94 H CA -0.679 55.515 56.048 0.242 0.000 1.429 94 H CB 0.449 30.410 29.762 0.332 0.000 1.429 94 H HN 0.415 nan 8.280 nan 0.000 0.585 95 A N 5.410 128.484 122.820 0.423 0.000 2.309 95 A HA 0.251 4.571 4.320 -0.000 0.000 0.290 95 A C 0.289 178.139 177.584 0.443 0.000 1.206 95 A CA -0.609 51.677 52.037 0.415 0.000 0.850 95 A CB -0.107 19.137 19.000 0.405 0.000 1.118 95 A HN 0.669 nan 8.150 nan 0.000 0.523 96 I N 2.379 123.138 120.570 0.316 0.000 2.618 96 I HA 0.129 4.298 4.170 -0.000 0.000 0.284 96 I C 1.325 177.523 176.117 0.136 0.000 1.146 96 I CA 0.311 61.701 61.300 0.150 0.000 1.425 96 I CB 1.270 39.330 38.000 0.100 0.000 1.383 96 I HN 0.771 nan 8.210 nan 0.000 0.562 97 A N 5.222 127.917 122.820 -0.209 0.000 2.055 97 A HA 0.734 5.054 4.320 -0.000 0.000 0.205 97 A C 0.767 178.203 177.584 -0.248 0.000 1.235 97 A CA 0.709 52.457 52.037 -0.482 0.000 0.822 97 A CB 0.316 18.530 19.000 -1.310 0.000 0.903 97 A HN 0.778 nan 8.150 nan 0.000 0.473 98 A N -1.044 121.656 122.820 -0.201 0.000 2.610 98 A HA 0.692 5.012 4.320 -0.000 0.000 0.291 98 A C -1.406 176.120 177.584 -0.097 0.000 1.086 98 A CA -0.225 51.738 52.037 -0.125 0.000 0.677 98 A CB 0.660 19.577 19.000 -0.137 0.000 1.278 98 A HN 0.711 nan 8.150 nan 0.000 0.414 99 I N 0.792 121.326 120.570 -0.060 0.000 2.722 99 I HA 0.681 4.851 4.170 -0.000 0.000 0.295 99 I C -0.579 175.519 176.117 -0.032 0.000 1.161 99 I CA -0.342 60.930 61.300 -0.046 0.000 1.032 99 I CB 2.321 40.314 38.000 -0.011 0.000 1.244 99 I HN 0.922 nan 8.210 nan 0.000 0.421 100 S N 7.128 122.809 115.700 -0.032 0.000 2.521 100 S HA 0.750 5.220 4.470 -0.000 0.000 0.295 100 S C -0.896 173.699 174.600 -0.008 0.000 1.098 100 S CA -0.853 57.334 58.200 -0.021 0.000 0.999 100 S CB 1.840 65.022 63.200 -0.030 0.000 1.034 100 S HN 0.615 nan 8.310 nan 0.000 0.483 101 M N 2.495 122.095 119.600 0.001 0.000 2.326 101 M HA 0.751 5.231 4.480 -0.000 0.000 0.306 101 M C -0.688 175.615 176.300 0.006 0.000 1.054 101 M CA -0.489 54.818 55.300 0.012 0.000 0.922 101 M CB 2.377 34.989 32.600 0.020 0.000 1.632 101 M HN 0.985 nan 8.290 nan 0.000 0.436 102 A N 2.501 125.326 122.820 0.008 0.000 2.549 102 A HA 0.681 5.000 4.320 -0.000 0.000 0.297 102 A C -0.611 176.979 177.584 0.009 0.000 1.061 102 A CA -0.978 51.062 52.037 0.005 0.000 0.690 102 A CB 1.195 20.195 19.000 -0.001 0.000 1.287 102 A HN 0.889 nan 8.150 nan 0.000 0.402 103 N N 0.000 118.704 118.700 0.007 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.055 53.050 0.009 0.000 0.885 103 N CB 0.000 38.490 38.487 0.005 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667