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 1lt5_1_F 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.401 nan 4.420 nan 0.000 0.269 2 P C 0.073 177.380 177.300 0.011 0.000 1.215 2 P CA -0.092 63.016 63.100 0.013 0.000 0.780 2 P CB 0.490 32.205 31.700 0.025 0.000 0.898 3 Q N -0.824 118.979 119.800 0.005 0.000 2.246 3 Q HA 0.153 4.493 4.340 -0.000 0.000 0.222 3 Q C 0.169 176.168 176.000 -0.000 0.000 0.851 3 Q CA 0.379 56.183 55.803 0.002 0.000 0.945 3 Q CB 0.946 29.684 28.738 0.000 0.000 1.122 3 Q HN 0.437 nan 8.270 nan 0.000 0.508 4 T N -0.633 113.921 114.554 -0.001 0.000 2.883 4 T HA 0.312 4.662 4.350 -0.000 0.000 0.301 4 T C 0.383 175.079 174.700 -0.008 0.000 1.158 4 T CA -0.588 61.508 62.100 -0.007 0.000 1.007 4 T CB 1.608 70.470 68.868 -0.010 0.000 1.186 4 T HN 0.148 nan 8.240 nan 0.000 0.499 5 I N 1.841 122.401 120.570 -0.017 0.000 2.361 5 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 5 I C 2.061 178.162 176.117 -0.026 0.000 1.133 5 I CA 1.701 62.986 61.300 -0.026 0.000 1.413 5 I CB 0.098 38.072 38.000 -0.043 0.000 1.073 5 I HN 0.695 nan 8.210 nan 0.000 0.424 6 T N 0.212 114.751 114.554 -0.025 0.000 2.746 6 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 6 T C 1.718 176.411 174.700 -0.011 0.000 1.039 6 T CA 1.775 63.861 62.100 -0.024 0.000 1.142 6 T CB -0.207 68.646 68.868 -0.026 0.000 0.866 6 T HN 0.495 nan 8.240 nan 0.000 0.444 7 E N 0.545 120.742 120.200 -0.005 0.000 2.072 7 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 7 E C 2.219 178.828 176.600 0.016 0.000 0.985 7 E CA 0.716 57.116 56.400 0.000 0.000 0.801 7 E CB -0.193 29.506 29.700 -0.001 0.000 0.750 7 E HN 0.431 nan 8.360 nan 0.000 0.452 8 L N 0.282 121.523 121.223 0.029 0.000 2.046 8 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 8 L C 2.606 179.558 176.870 0.137 0.000 1.077 8 L CA 1.485 56.372 54.840 0.078 0.000 0.747 8 L CB -0.372 41.726 42.059 0.064 0.000 0.896 8 L HN 0.358 nan 8.230 nan 0.000 0.432 9 c N -0.171 118.467 118.600 0.063 0.000 2.425 9 c HA -0.141 4.429 4.570 -0.000 0.000 0.277 9 c C 3.301 177.451 174.090 0.099 0.000 1.280 9 c CA 1.225 57.586 56.329 0.053 0.000 1.744 9 c CB -0.944 41.541 42.510 -0.041 0.000 1.989 9 c HN 0.821 nan 8.230 nan 0.000 0.491 10 S N 0.068 115.796 115.700 0.046 0.000 2.469 10 S HA -0.123 4.347 4.470 -0.000 0.000 0.238 10 S C 1.383 175.986 174.600 0.004 0.000 0.998 10 S CA 1.386 59.600 58.200 0.024 0.000 0.957 10 S CB -0.744 62.457 63.200 0.001 0.000 0.764 10 S HN 0.791 nan 8.310 nan 0.000 0.514 11 E N -0.232 119.954 120.200 -0.024 0.000 2.482 11 E HA 0.073 4.423 4.350 -0.000 0.000 0.196 11 E C -0.630 175.729 176.600 -0.403 0.000 1.047 11 E CA 0.354 56.623 56.400 -0.220 0.000 0.869 11 E CB 0.047 29.546 29.700 -0.335 0.000 0.836 11 E HN 0.682 nan 8.360 nan 0.000 0.520 12 Y N -0.017 120.309 120.300 0.044 0.000 2.549 12 Y HA 0.379 4.929 4.550 0.000 0.000 0.339 12 Y C 0.539 176.499 175.900 0.101 0.000 1.053 12 Y CA -1.103 57.059 58.100 0.103 0.000 1.105 12 Y CB 1.079 39.636 38.460 0.163 0.000 1.258 12 Y HN -0.297 nan 8.280 nan 0.000 0.478 13 R N 0.499 121.177 120.500 0.297 0.000 2.500 13 R HA 0.284 4.624 4.340 -0.000 0.000 0.277 13 R C -0.352 176.119 176.300 0.285 0.000 1.026 13 R CA -0.620 55.606 56.100 0.211 0.000 1.058 13 R CB 0.306 30.699 30.300 0.155 0.000 1.078 13 R HN 0.883 nan 8.270 nan 0.000 0.509 14 N N -1.013 117.813 118.700 0.209 0.000 2.747 14 N HA -0.196 4.543 4.740 -0.000 0.000 0.249 14 N C -0.943 174.715 175.510 0.247 0.000 1.107 14 N CA 1.126 54.314 53.050 0.231 0.000 0.707 14 N CB -0.983 37.664 38.487 0.268 0.000 1.054 14 N HN 0.798 nan 8.380 nan 0.000 0.555 15 T N -2.272 112.366 114.554 0.139 0.000 2.930 15 T HA 0.681 5.030 4.350 -0.000 0.000 0.290 15 T C -0.672 174.038 174.700 0.017 0.000 1.052 15 T CA -0.859 61.248 62.100 0.012 0.000 1.017 15 T CB 2.780 71.576 68.868 -0.120 0.000 1.137 15 T HN 0.287 nan 8.240 nan 0.000 0.511 16 Q N 0.703 120.501 119.800 -0.003 0.000 2.435 16 Q HA 0.575 4.915 4.340 -0.000 0.000 0.282 16 Q C -1.688 174.291 176.000 -0.035 0.000 1.020 16 Q CA -1.221 54.569 55.803 -0.023 0.000 0.820 16 Q CB 1.567 30.288 28.738 -0.028 0.000 1.436 16 Q HN 0.562 nan 8.270 nan 0.000 0.395 17 I N 2.198 122.713 120.570 -0.092 0.000 2.353 17 I HA 0.337 4.507 4.170 -0.000 0.000 0.293 17 I C -0.944 175.084 176.117 -0.148 0.000 0.992 17 I CA -0.572 60.678 61.300 -0.082 0.000 1.268 17 I CB 0.553 38.503 38.000 -0.083 0.000 1.387 17 I HN 0.672 nan 8.210 nan 0.000 0.478 18 Y N 3.486 123.725 120.300 -0.102 0.000 2.341 18 Y HA 0.265 4.815 4.550 0.000 0.000 0.338 18 Y C 0.598 176.426 175.900 -0.120 0.000 0.965 18 Y CA -0.464 57.592 58.100 -0.075 0.000 1.108 18 Y CB 1.860 40.287 38.460 -0.055 0.000 1.180 18 Y HN 0.404 nan 8.280 nan 0.000 0.458 19 T N 5.652 120.217 114.554 0.020 0.000 2.727 19 T HA 0.239 4.589 4.350 -0.000 0.000 0.298 19 T C 1.080 175.750 174.700 -0.049 0.000 0.942 19 T CA -0.221 61.860 62.100 -0.032 0.000 0.997 19 T CB 0.364 69.209 68.868 -0.039 0.000 0.917 19 T HN 0.463 nan 8.240 nan 0.000 0.487 20 I N 2.221 122.706 120.570 -0.142 0.000 2.522 20 I HA 0.103 4.273 4.170 -0.000 0.000 0.240 20 I C 1.401 177.406 176.117 -0.187 0.000 1.078 20 I CA 0.509 61.638 61.300 -0.286 0.000 1.422 20 I CB -0.983 36.658 38.000 -0.598 0.000 1.188 20 I HN 0.627 nan 8.210 nan 0.000 0.442 21 N N 2.720 121.339 118.700 -0.136 0.000 2.714 21 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 21 N C -0.737 174.746 175.510 -0.045 0.000 1.024 21 N CA 0.888 53.897 53.050 -0.067 0.000 0.726 21 N CB -0.828 37.632 38.487 -0.045 0.000 0.908 21 N HN 0.594 nan 8.380 nan 0.000 0.542 22 D N -0.834 119.543 120.400 -0.039 0.000 2.694 22 D HA 0.266 4.906 4.640 -0.000 0.000 0.260 22 D C -0.874 175.527 176.300 0.169 0.000 1.250 22 D CA -0.489 53.542 54.000 0.053 0.000 0.763 22 D CB 0.730 41.569 40.800 0.064 0.000 1.311 22 D HN 0.355 nan 8.370 nan 0.000 0.420 23 K N 0.935 121.458 120.400 0.205 0.000 2.107 23 K HA 0.564 4.883 4.320 -0.000 0.000 0.251 23 K C 0.243 177.077 176.600 0.391 0.000 1.012 23 K CA -0.698 55.731 56.287 0.236 0.000 0.920 23 K CB 0.921 33.484 32.500 0.106 0.000 1.033 23 K HN 0.352 nan 8.250 nan 0.000 0.478 24 I N 2.310 123.054 120.570 0.290 0.000 2.588 24 I HA -0.096 4.074 4.170 -0.000 0.000 0.283 24 I C 1.158 177.358 176.117 0.139 0.000 1.119 24 I CA -0.232 61.095 61.300 0.045 0.000 1.419 24 I CB 0.686 38.745 38.000 0.098 0.000 1.394 24 I HN 0.659 nan 8.210 nan 0.000 0.562 25 L N 5.777 127.007 121.223 0.012 0.000 2.145 25 L HA 0.095 4.435 4.340 -0.000 0.000 0.201 25 L C 0.908 177.864 176.870 0.144 0.000 1.075 25 L CA 1.129 56.031 54.840 0.103 0.000 0.773 25 L CB 0.128 42.225 42.059 0.063 0.000 0.936 25 L HN 0.764 nan 8.230 nan 0.000 0.451 26 S N -2.049 113.641 115.700 -0.018 0.000 2.549 26 S HA 0.463 4.933 4.470 -0.000 0.000 0.280 26 S C -1.256 173.191 174.600 -0.255 0.000 1.109 26 S CA -0.585 57.550 58.200 -0.108 0.000 0.905 26 S CB 1.408 64.553 63.200 -0.093 0.000 1.081 26 S HN 0.170 nan 8.310 nan 0.000 0.477 27 Y N 1.271 121.209 120.300 -0.604 0.000 2.361 27 Y HA 0.636 5.187 4.550 0.002 0.000 0.337 27 Y C -0.992 174.700 175.900 -0.346 0.000 0.965 27 Y CA -0.188 57.581 58.100 -0.551 0.000 1.091 27 Y CB 2.041 39.949 38.460 -0.920 0.000 1.182 27 Y HN 0.843 nan 8.280 nan 0.000 0.450 28 T N 6.472 120.591 114.554 -0.725 0.000 2.824 28 T HA 0.314 4.664 4.350 -0.000 0.000 0.282 28 T C -1.414 172.863 174.700 -0.705 0.000 0.993 28 T CA -0.764 61.013 62.100 -0.539 0.000 0.967 28 T CB 1.343 70.029 68.868 -0.303 0.000 0.960 28 T HN 0.695 nan 8.240 nan 0.000 0.441 29 E N 1.824 121.734 120.200 -0.484 0.000 2.234 29 E HA 0.550 4.900 4.350 -0.000 0.000 0.266 29 E C -1.307 175.201 176.600 -0.153 0.000 0.877 29 E CA -0.568 55.634 56.400 -0.330 0.000 0.758 29 E CB 1.477 31.067 29.700 -0.184 0.000 1.170 29 E HN 0.522 nan 8.360 nan 0.000 0.415 30 S N 4.045 119.675 115.700 -0.116 0.000 2.500 30 S HA 0.402 4.872 4.470 -0.000 0.000 0.301 30 S C 0.153 174.727 174.600 -0.043 0.000 1.092 30 S CA -0.662 57.496 58.200 -0.071 0.000 1.030 30 S CB 0.910 64.067 63.200 -0.071 0.000 1.031 30 S HN 0.675 nan 8.310 nan 0.000 0.483 31 M N 3.591 123.173 119.600 -0.029 0.000 2.412 31 M HA 0.602 5.082 4.480 -0.000 0.000 0.315 31 M C 0.362 176.652 176.300 -0.017 0.000 1.092 31 M CA -0.572 54.717 55.300 -0.018 0.000 0.974 31 M CB 0.326 32.920 32.600 -0.009 0.000 1.437 31 M HN 0.476 nan 8.290 nan 0.000 0.524 32 A N 1.676 124.483 122.820 -0.022 0.000 2.498 32 A HA 0.564 4.884 4.320 -0.000 0.000 0.239 32 A C 0.862 178.436 177.584 -0.016 0.000 1.068 32 A CA 0.140 52.166 52.037 -0.019 0.000 0.766 32 A CB -0.280 18.706 19.000 -0.022 0.000 1.003 32 A HN 0.629 nan 8.150 nan 0.000 0.497 33 G N 0.855 109.648 108.800 -0.012 0.000 2.225 33 G HA2 0.346 4.306 3.960 -0.000 0.000 0.245 33 G HA3 0.346 4.306 3.960 -0.000 0.000 0.245 33 G C 0.570 175.464 174.900 -0.010 0.000 1.249 33 G CA 0.427 45.521 45.100 -0.010 0.000 0.919 33 G HN 1.011 nan 8.290 nan 0.000 0.486 34 K N 0.491 120.886 120.400 -0.008 0.000 3.547 34 K HA -0.154 4.166 4.320 -0.000 0.000 0.309 34 K C 0.745 177.339 176.600 -0.009 0.000 1.324 34 K CA 1.126 57.409 56.287 -0.007 0.000 0.988 34 K CB -0.611 31.884 32.500 -0.007 0.000 1.261 34 K HN 0.468 nan 8.250 nan 0.000 0.444 35 R N 1.171 121.663 120.500 -0.014 0.000 2.698 35 R HA 0.111 4.451 4.340 -0.000 0.000 0.422 35 R C -0.933 175.352 176.300 -0.025 0.000 1.073 35 R CA -0.134 55.954 56.100 -0.020 0.000 1.054 35 R CB 0.528 30.813 30.300 -0.026 0.000 1.373 35 R HN 0.181 nan 8.270 nan 0.000 0.593 36 E N 2.377 122.567 120.200 -0.018 0.000 1.858 36 E HA 0.152 4.501 4.350 -0.000 0.000 0.267 36 E C 0.626 177.212 176.600 -0.023 0.000 1.215 36 E CA 0.221 56.609 56.400 -0.020 0.000 0.952 36 E CB 0.243 29.935 29.700 -0.013 0.000 1.058 36 E HN 0.271 nan 8.360 nan 0.000 0.407 37 M N -1.210 118.367 119.600 -0.039 0.000 2.924 37 M HA 0.685 5.165 4.480 -0.000 0.000 0.271 37 M C -1.296 174.950 176.300 -0.090 0.000 1.280 37 M CA -1.242 54.032 55.300 -0.044 0.000 0.813 37 M CB 1.524 34.104 32.600 -0.033 0.000 1.658 37 M HN -0.048 nan 8.290 nan 0.000 0.467 38 V N 1.471 121.326 119.914 -0.099 0.000 2.789 38 V HA 0.670 4.790 4.120 -0.000 0.000 0.311 38 V C -0.923 175.072 176.094 -0.164 0.000 1.073 38 V CA -0.542 61.637 62.300 -0.202 0.000 0.921 38 V CB 2.317 34.047 31.823 -0.154 0.000 1.009 38 V HN 0.728 nan 8.190 nan 0.000 0.426 39 I N 5.476 125.897 120.570 -0.249 0.000 2.498 39 I HA 0.618 4.788 4.170 -0.000 0.000 0.290 39 I C -0.673 175.319 176.117 -0.208 0.000 1.032 39 I CA -0.627 60.573 61.300 -0.166 0.000 1.073 39 I CB 1.983 39.888 38.000 -0.158 0.000 1.251 39 I HN 0.601 nan 8.210 nan 0.000 0.426 40 I N 2.300 122.796 120.570 -0.124 0.000 2.785 40 I HA 0.858 5.028 4.170 -0.000 0.000 0.302 40 I C -0.405 175.577 176.117 -0.225 0.000 1.069 40 I CA -0.366 60.826 61.300 -0.180 0.000 1.045 40 I CB 2.466 40.383 38.000 -0.140 0.000 1.236 40 I HN 0.608 nan 8.210 nan 0.000 0.429 41 T N 0.446 114.793 114.554 -0.345 0.000 2.896 41 T HA 0.720 5.070 4.350 -0.000 0.000 0.297 41 T C -0.947 173.466 174.700 -0.478 0.000 1.108 41 T CA -0.535 61.386 62.100 -0.298 0.000 1.004 41 T CB 1.744 70.521 68.868 -0.152 0.000 1.159 41 T HN 0.487 nan 8.240 nan 0.000 0.499 42 F N 0.210 120.195 119.950 0.059 0.000 2.613 42 F HA 0.620 5.147 4.527 0.001 0.000 0.342 42 F C 1.811 177.641 175.800 0.051 0.000 1.066 42 F CA -1.407 56.642 58.000 0.082 0.000 1.002 42 F CB 1.754 40.822 39.000 0.113 0.000 1.319 42 F HN 0.627 nan 8.300 nan 0.000 0.495 43 K N 0.185 120.748 120.400 0.270 0.000 2.103 43 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 43 K C 1.888 178.567 176.600 0.132 0.000 1.048 43 K CA 1.746 58.126 56.287 0.155 0.000 0.930 43 K CB -0.209 32.372 32.500 0.135 0.000 0.716 43 K HN 0.718 nan 8.250 nan 0.000 0.444 44 S N -0.985 114.815 115.700 0.166 0.000 2.500 44 S HA -0.054 4.416 4.470 -0.000 0.000 0.239 44 S C 1.451 176.106 174.600 0.092 0.000 0.989 44 S CA 1.106 59.377 58.200 0.119 0.000 0.951 44 S CB -0.235 63.039 63.200 0.124 0.000 0.759 44 S HN 0.544 nan 8.310 nan 0.000 0.523 45 G N 0.014 108.870 108.800 0.094 0.000 2.217 45 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.246 45 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.246 45 G C -0.105 174.783 174.900 -0.020 0.000 0.990 45 G CA 0.160 45.278 45.100 0.030 0.000 0.627 45 G HN 0.585 nan 8.290 nan 0.000 0.522 46 E N 1.496 121.704 120.200 0.014 0.000 2.414 46 E HA 0.548 4.898 4.350 -0.000 0.000 0.263 46 E C 0.273 176.682 176.600 -0.319 0.000 1.000 46 E CA 0.796 57.092 56.400 -0.174 0.000 0.914 46 E CB 0.542 30.242 29.700 -0.000 0.000 0.948 46 E HN 0.244 nan 8.360 nan 0.000 0.444 47 T N 3.675 117.788 114.554 -0.736 0.000 2.861 47 T HA 0.662 5.012 4.350 -0.000 0.000 0.287 47 T C -1.035 173.111 174.700 -0.924 0.000 1.003 47 T CA -0.509 61.240 62.100 -0.586 0.000 0.977 47 T CB 0.368 69.046 68.868 -0.317 0.000 0.996 47 T HN 0.235 nan 8.240 nan 0.000 0.448 48 F N 1.268 121.194 119.950 -0.041 0.000 2.626 48 F HA 0.598 5.124 4.527 -0.001 0.000 0.311 48 F C -0.063 175.720 175.800 -0.029 0.000 1.088 48 F CA -1.112 56.873 58.000 -0.025 0.000 0.949 48 F CB 2.077 41.084 39.000 0.011 0.000 1.322 48 F HN 0.516 nan 8.300 nan 0.000 0.461 49 Q N 0.004 119.921 119.800 0.196 0.000 2.433 49 Q HA 0.854 5.194 4.340 -0.000 0.000 0.279 49 Q C -2.087 173.987 176.000 0.122 0.000 1.105 49 Q CA -1.149 54.714 55.803 0.100 0.000 0.815 49 Q CB 2.645 31.419 28.738 0.060 0.000 1.403 49 Q HN 0.436 nan 8.270 nan 0.000 0.435 50 V N 1.959 121.919 119.914 0.076 0.000 2.347 50 V HA 0.222 4.342 4.120 -0.000 0.000 0.280 50 V C -0.216 175.922 176.094 0.073 0.000 1.021 50 V CA -0.533 61.820 62.300 0.088 0.000 0.847 50 V CB 1.143 32.999 31.823 0.055 0.000 0.990 50 V HN 0.770 nan 8.190 nan 0.000 0.444 51 E N 2.592 122.860 120.200 0.114 0.000 2.408 51 E HA 0.210 4.560 4.350 -0.000 0.000 0.259 51 E C -0.377 176.271 176.600 0.080 0.000 1.110 51 E CA -0.372 56.092 56.400 0.107 0.000 0.929 51 E CB 1.184 30.981 29.700 0.163 0.000 0.971 51 E HN 0.443 nan 8.360 nan 0.000 0.438 52 V N 3.869 123.826 119.914 0.071 0.000 2.740 52 V HA 0.036 4.156 4.120 -0.000 0.000 0.303 52 V C -2.043 174.118 176.094 0.112 0.000 1.054 52 V CA -1.196 61.133 62.300 0.049 0.000 1.106 52 V CB 0.520 32.363 31.823 0.033 0.000 0.957 52 V HN 0.594 nan 8.190 nan 0.000 0.486 53 P HA 0.288 nan 4.420 nan 0.000 0.267 53 P C 0.123 177.549 177.300 0.209 0.000 1.209 53 P CA 0.532 63.683 63.100 0.084 0.000 0.763 53 P CB 0.644 32.326 31.700 -0.030 0.000 0.816 54 G N 0.649 109.683 108.800 0.390 0.000 3.176 54 G HA2 0.364 4.323 3.960 -0.000 0.000 0.272 54 G HA3 0.364 4.323 3.960 -0.000 0.000 0.272 54 G C 0.793 175.703 174.900 0.017 0.000 1.349 54 G CA -0.378 44.775 45.100 0.089 0.000 0.953 54 G HN 0.328 nan 8.290 nan 0.000 0.559 55 S N -0.462 115.209 115.700 -0.049 0.000 2.474 55 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 55 S C 1.887 176.423 174.600 -0.107 0.000 0.997 55 S CA 1.610 59.778 58.200 -0.054 0.000 0.949 55 S CB -0.109 63.062 63.200 -0.048 0.000 0.766 55 S HN 0.689 nan 8.310 nan 0.000 0.517 56 Q N 1.444 121.107 119.800 -0.228 0.000 2.378 56 Q HA -0.011 4.328 4.340 -0.000 0.000 0.205 56 Q C -0.312 175.510 176.000 -0.297 0.000 0.954 56 Q CA 0.752 56.379 55.803 -0.293 0.000 0.901 56 Q CB -0.743 27.750 28.738 -0.410 0.000 0.981 56 Q HN 0.737 nan 8.270 nan 0.000 0.483 57 H N 1.514 120.527 119.070 -0.096 0.000 2.582 57 H HA 0.388 4.945 4.556 0.001 0.000 0.345 57 H C 0.304 175.609 175.328 -0.039 0.000 1.104 57 H CA -0.509 55.492 56.048 -0.078 0.000 1.390 57 H CB 0.980 30.704 29.762 -0.064 0.000 1.461 57 H HN 0.279 nan 8.280 nan 0.000 0.551 58 I N -0.977 119.663 120.570 0.116 0.000 2.677 58 I HA 0.199 4.369 4.170 -0.000 0.000 0.305 58 I C 0.456 176.612 176.117 0.066 0.000 0.988 58 I CA -0.826 60.517 61.300 0.071 0.000 1.260 58 I CB 1.235 39.272 38.000 0.063 0.000 1.410 58 I HN 0.469 nan 8.210 nan 0.000 0.523 59 D N 2.190 122.617 120.400 0.044 0.000 2.149 59 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 59 D C 2.292 178.608 176.300 0.027 0.000 1.001 59 D CA 2.243 56.262 54.000 0.031 0.000 0.849 59 D CB -0.196 40.619 40.800 0.024 0.000 0.939 59 D HN 0.822 nan 8.370 nan 0.000 0.449 60 S N -0.005 115.716 115.700 0.035 0.000 2.465 60 S HA -0.191 4.279 4.470 -0.000 0.000 0.241 60 S C 1.755 176.373 174.600 0.031 0.000 1.000 60 S CA 0.840 59.060 58.200 0.034 0.000 0.964 60 S CB -0.320 62.908 63.200 0.046 0.000 0.763 60 S HN 0.347 nan 8.310 nan 0.000 0.512 61 Q N 0.225 120.044 119.800 0.031 0.000 2.389 61 Q HA 0.110 4.450 4.340 -0.000 0.000 0.204 61 Q C 1.666 177.636 176.000 -0.050 0.000 0.944 61 Q CA 0.431 56.239 55.803 0.009 0.000 0.908 61 Q CB -0.001 28.756 28.738 0.031 0.000 1.002 61 Q HN 0.318 nan 8.270 nan 0.000 0.493 62 K N 1.553 121.927 120.400 -0.043 0.000 2.044 62 K HA -0.193 4.126 4.320 -0.000 0.000 0.210 62 K C 1.901 178.474 176.600 -0.045 0.000 1.049 62 K CA 1.414 57.665 56.287 -0.061 0.000 0.927 62 K CB -0.197 32.285 32.500 -0.030 0.000 0.713 62 K HN 0.089 nan 8.250 nan 0.000 0.443 63 K N 0.502 120.890 120.400 -0.020 0.000 2.228 63 K HA 0.092 4.411 4.320 -0.000 0.000 0.202 63 K C 1.858 178.452 176.600 -0.009 0.000 1.051 63 K CA 1.450 57.730 56.287 -0.011 0.000 0.960 63 K CB -0.187 32.313 32.500 -0.001 0.000 0.743 63 K HN 0.026 nan 8.250 nan 0.000 0.458 64 A N 1.788 124.603 122.820 -0.009 0.000 1.969 64 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 64 A C 2.292 179.871 177.584 -0.008 0.000 1.169 64 A CA 0.958 52.995 52.037 0.001 0.000 0.635 64 A CB -0.445 18.565 19.000 0.016 0.000 0.810 64 A HN 0.294 nan 8.150 nan 0.000 0.445 65 I N -0.268 120.277 120.570 -0.042 0.000 2.179 65 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 65 I C 2.412 178.515 176.117 -0.024 0.000 1.088 65 I CA 1.230 62.496 61.300 -0.057 0.000 1.357 65 I CB -0.315 37.597 38.000 -0.147 0.000 1.051 65 I HN 0.272 nan 8.210 nan 0.000 0.409 66 E N 0.588 120.775 120.200 -0.023 0.000 2.077 66 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 66 E C 2.142 178.748 176.600 0.010 0.000 0.989 66 E CA 1.056 57.453 56.400 -0.004 0.000 0.800 66 E CB -0.449 29.247 29.700 -0.006 0.000 0.746 66 E HN 0.446 nan 8.360 nan 0.000 0.452 67 R N 0.255 120.760 120.500 0.008 0.000 2.081 67 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 67 R C 2.322 178.636 176.300 0.024 0.000 1.131 67 R CA 1.625 57.734 56.100 0.015 0.000 0.960 67 R CB -0.201 30.106 30.300 0.012 0.000 0.856 67 R HN 0.069 nan 8.270 nan 0.000 0.436 68 M N 1.284 120.899 119.600 0.024 0.000 2.117 68 M HA -0.132 4.348 4.480 -0.000 0.000 0.262 68 M C 1.636 177.968 176.300 0.054 0.000 1.065 68 M CA 1.838 57.160 55.300 0.035 0.000 1.114 68 M CB -0.032 32.590 32.600 0.035 0.000 1.361 68 M HN 0.027 nan 8.290 nan 0.000 0.408 69 K N -0.260 120.172 120.400 0.054 0.000 2.097 69 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 69 K C 1.633 178.292 176.600 0.098 0.000 1.049 69 K CA 1.483 57.822 56.287 0.086 0.000 0.933 69 K CB -0.343 32.197 32.500 0.067 0.000 0.717 69 K HN 0.369 nan 8.250 nan 0.000 0.442 70 D N 0.176 120.611 120.400 0.059 0.000 2.117 70 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 70 D C 1.860 178.182 176.300 0.036 0.000 0.987 70 D CA 1.328 55.353 54.000 0.042 0.000 0.829 70 D CB -0.402 40.413 40.800 0.025 0.000 0.961 70 D HN 0.107 nan 8.370 nan 0.000 0.460 71 T N 1.055 115.634 114.554 0.041 0.000 2.746 71 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 71 T C 2.199 176.933 174.700 0.056 0.000 1.039 71 T CA 0.585 62.708 62.100 0.039 0.000 1.142 71 T CB -0.265 68.625 68.868 0.036 0.000 0.866 71 T HN 0.119 nan 8.240 nan 0.000 0.444 72 L N 0.461 121.739 121.223 0.091 0.000 2.046 72 L HA -0.075 4.264 4.340 -0.000 0.000 0.208 72 L C 2.858 179.784 176.870 0.094 0.000 1.077 72 L CA 1.350 56.271 54.840 0.136 0.000 0.747 72 L CB -0.529 41.648 42.059 0.197 0.000 0.896 72 L HN 0.173 nan 8.230 nan 0.000 0.432 73 R N 0.448 120.956 120.500 0.014 0.000 2.073 73 R HA -0.217 4.123 4.340 -0.000 0.000 0.234 73 R C 2.321 178.532 176.300 -0.149 0.000 1.134 73 R CA 1.824 57.742 56.100 -0.303 0.000 0.952 73 R CB -0.285 29.866 30.300 -0.248 0.000 0.850 73 R HN 0.194 nan 8.270 nan 0.000 0.433 74 I N 1.046 121.582 120.570 -0.057 0.000 2.315 74 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 74 I C 2.264 178.369 176.117 -0.020 0.000 1.117 74 I CA 2.015 63.293 61.300 -0.037 0.000 1.404 74 I CB -0.296 37.692 38.000 -0.021 0.000 1.071 74 I HN 0.421 nan 8.210 nan 0.000 0.419 75 T N -2.061 112.502 114.554 0.015 0.000 2.904 75 T HA -0.244 4.106 4.350 -0.000 0.000 0.267 75 T C 2.022 176.739 174.700 0.028 0.000 1.059 75 T CA 1.421 63.538 62.100 0.029 0.000 1.137 75 T CB -0.925 67.982 68.868 0.064 0.000 0.879 75 T HN 0.463 nan 8.240 nan 0.000 0.467 76 Y N 2.214 122.475 120.300 -0.064 0.000 2.089 76 Y HA 0.083 4.631 4.550 -0.003 0.000 0.282 76 Y C 2.090 177.939 175.900 -0.084 0.000 1.139 76 Y CA 1.185 59.240 58.100 -0.076 0.000 1.123 76 Y CB -0.637 37.730 38.460 -0.154 0.000 0.980 76 Y HN 0.167 nan 8.280 nan 0.000 0.493 77 L N -0.114 120.994 121.223 -0.192 0.000 2.079 77 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 77 L C 2.281 179.017 176.870 -0.223 0.000 1.081 77 L CA 2.040 56.735 54.840 -0.242 0.000 0.752 77 L CB -1.039 40.966 42.059 -0.091 0.000 0.896 77 L HN 0.438 nan 8.230 nan 0.000 0.433 78 T N -4.420 110.044 114.554 -0.150 0.000 3.129 78 T HA 0.020 4.370 4.350 -0.000 0.000 0.251 78 T C 0.815 175.448 174.700 -0.111 0.000 1.117 78 T CA -0.046 61.990 62.100 -0.107 0.000 1.034 78 T CB 0.018 68.850 68.868 -0.060 0.000 0.968 78 T HN 0.352 nan 8.240 nan 0.000 0.526 79 E N 0.729 120.830 120.200 -0.164 0.000 2.637 79 E HA -0.152 4.198 4.350 -0.000 0.000 0.265 79 E C -0.910 175.665 176.600 -0.042 0.000 1.073 79 E CA 0.421 56.747 56.400 -0.122 0.000 0.778 79 E CB -1.733 27.902 29.700 -0.108 0.000 1.362 79 E HN 0.587 nan 8.360 nan 0.000 0.413 80 T N 1.010 115.551 114.554 -0.022 0.000 2.884 80 T HA 0.134 4.484 4.350 -0.000 0.000 0.298 80 T C 0.333 175.061 174.700 0.046 0.000 0.998 80 T CA -0.097 62.008 62.100 0.009 0.000 1.124 80 T CB 1.146 70.021 68.868 0.011 0.000 0.931 80 T HN 0.120 nan 8.240 nan 0.000 0.531 81 K N 2.902 123.326 120.400 0.039 0.000 2.379 81 K HA 0.219 4.539 4.320 -0.000 0.000 0.284 81 K C -0.567 176.063 176.600 0.050 0.000 1.044 81 K CA -0.507 55.811 56.287 0.052 0.000 0.974 81 K CB 0.170 32.686 32.500 0.026 0.000 0.962 81 K HN 0.324 nan 8.250 nan 0.000 0.474 82 I N 4.401 125.015 120.570 0.073 0.000 2.365 82 I HA 0.018 4.187 4.170 -0.000 0.000 0.291 82 I C 0.885 176.982 176.117 -0.034 0.000 1.004 82 I CA 0.049 61.373 61.300 0.041 0.000 1.311 82 I CB 1.492 39.556 38.000 0.107 0.000 1.401 82 I HN 0.779 nan 8.210 nan 0.000 0.491 83 D N 4.785 125.162 120.400 -0.038 0.000 2.255 83 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 83 D C 0.117 176.367 176.300 -0.082 0.000 0.997 83 D CA 1.452 55.420 54.000 -0.053 0.000 0.906 83 D CB 0.460 41.238 40.800 -0.036 0.000 1.047 83 D HN 0.440 nan 8.370 nan 0.000 0.458 84 K N -0.520 119.832 120.400 -0.079 0.000 2.443 84 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 84 K C -1.138 175.392 176.600 -0.118 0.000 0.972 84 K CA -0.728 55.503 56.287 -0.093 0.000 0.833 84 K CB 2.665 35.123 32.500 -0.070 0.000 1.317 84 K HN 0.005 nan 8.250 nan 0.000 0.441 85 L N 1.251 122.384 121.223 -0.150 0.000 2.385 85 L HA 0.471 4.811 4.340 -0.000 0.000 0.273 85 L C -0.886 175.880 176.870 -0.173 0.000 0.990 85 L CA -1.060 53.649 54.840 -0.218 0.000 0.821 85 L CB 1.974 43.763 42.059 -0.450 0.000 1.279 85 L HN 0.694 nan 8.230 nan 0.000 0.412 86 c N 5.142 123.621 118.600 -0.201 0.000 2.273 86 c HA 0.796 5.366 4.570 -0.000 0.000 0.328 86 c C 0.029 173.930 174.090 -0.314 0.000 1.275 86 c CA -0.379 55.818 56.329 -0.219 0.000 1.704 86 c CB 0.130 42.490 42.510 -0.249 0.000 2.326 86 c HN 0.613 nan 8.230 nan 0.000 0.517 87 V N 4.380 124.153 119.914 -0.236 0.000 3.007 87 V HA 0.695 4.815 4.120 -0.000 0.000 0.311 87 V C -0.931 175.064 176.094 -0.165 0.000 1.120 87 V CA -0.861 61.315 62.300 -0.207 0.000 0.980 87 V CB 1.684 33.516 31.823 0.015 0.000 1.033 87 V HN 0.918 nan 8.190 nan 0.000 0.429 88 W N 3.515 124.858 121.300 0.071 0.000 2.322 88 W HA 0.355 5.014 4.660 -0.001 0.000 0.307 88 W C 0.518 177.101 176.519 0.106 0.000 1.220 88 W CA -0.088 57.300 57.345 0.071 0.000 1.210 88 W CB 1.352 30.835 29.460 0.038 0.000 1.223 88 W HN 1.020 nan 8.180 nan 0.000 0.511 89 N N 1.268 120.146 118.700 0.297 0.000 2.235 89 N HA -0.134 4.606 4.740 -0.000 0.000 0.209 89 N C 0.312 175.930 175.510 0.180 0.000 1.122 89 N CA 0.012 53.202 53.050 0.233 0.000 0.845 89 N CB -0.502 38.111 38.487 0.210 0.000 1.004 89 N HN 0.272 nan 8.380 nan 0.000 0.499 90 N N 0.197 119.008 118.700 0.185 0.000 2.276 90 N HA 0.050 4.789 4.740 -0.000 0.000 0.212 90 N C -0.548 175.013 175.510 0.085 0.000 1.127 90 N CA 0.009 53.127 53.050 0.114 0.000 0.834 90 N CB 0.368 38.910 38.487 0.092 0.000 1.014 90 N HN -0.011 nan 8.380 nan 0.000 0.491 91 K N -0.362 120.105 120.400 0.111 0.000 2.435 91 K HA 0.441 4.761 4.320 -0.000 0.000 0.251 91 K C -1.051 175.596 176.600 0.078 0.000 0.954 91 K CA -0.422 55.913 56.287 0.080 0.000 0.820 91 K CB 2.084 34.639 32.500 0.092 0.000 1.292 91 K HN -0.134 nan 8.250 nan 0.000 0.436 92 T N 3.081 117.662 114.554 0.045 0.000 2.840 92 T HA 0.442 4.792 4.350 -0.000 0.000 0.287 92 T C -2.406 172.299 174.700 0.007 0.000 0.991 92 T CA -1.325 60.788 62.100 0.023 0.000 0.964 92 T CB 1.544 70.418 68.868 0.010 0.000 0.954 92 T HN 0.256 nan 8.240 nan 0.000 0.438 93 P HA 0.208 nan 4.420 nan 0.000 0.271 93 P C -0.053 177.281 177.300 0.057 0.000 1.244 93 P CA -0.504 62.581 63.100 -0.025 0.000 0.793 93 P CB 0.408 32.067 31.700 -0.069 0.000 0.984 94 N N -0.571 118.179 118.700 0.083 0.000 2.407 94 N HA 0.114 4.854 4.740 -0.000 0.000 0.250 94 N C -0.060 175.632 175.510 0.303 0.000 1.236 94 N CA 0.116 53.306 53.050 0.234 0.000 0.879 94 N CB 0.222 38.906 38.487 0.328 0.000 1.088 94 N HN 0.283 nan 8.380 nan 0.000 0.450 95 S N 2.023 117.910 115.700 0.312 0.000 2.457 95 S HA 0.320 4.790 4.470 -0.000 0.000 0.289 95 S C -0.031 174.752 174.600 0.305 0.000 1.163 95 S CA -0.833 57.571 58.200 0.340 0.000 1.078 95 S CB 0.233 63.682 63.200 0.415 0.000 0.987 95 S HN 0.310 nan 8.310 nan 0.000 0.482 96 I N 4.799 125.488 120.570 0.198 0.000 2.517 96 I HA 0.166 4.336 4.170 -0.000 0.000 0.285 96 I C 1.151 177.263 176.117 -0.009 0.000 1.106 96 I CA -0.216 61.099 61.300 0.025 0.000 1.402 96 I CB 0.948 38.957 38.000 0.015 0.000 1.399 96 I HN 0.840 nan 8.210 nan 0.000 0.535 97 A N 5.518 128.115 122.820 -0.372 0.000 1.963 97 A HA 0.704 5.024 4.320 -0.000 0.000 0.207 97 A C 0.835 178.223 177.584 -0.326 0.000 1.243 97 A CA 0.703 52.336 52.037 -0.673 0.000 0.728 97 A CB 0.302 18.388 19.000 -1.523 0.000 0.895 97 A HN 0.749 nan 8.150 nan 0.000 0.467 98 A N -0.971 121.687 122.820 -0.269 0.000 2.604 98 A HA 0.677 4.997 4.320 -0.000 0.000 0.295 98 A C -1.259 176.248 177.584 -0.128 0.000 1.067 98 A CA -0.250 51.693 52.037 -0.157 0.000 0.683 98 A CB 0.795 19.707 19.000 -0.147 0.000 1.281 98 A HN 0.680 nan 8.150 nan 0.000 0.407 99 I N 1.109 121.632 120.570 -0.077 0.000 2.730 99 I HA 0.734 4.904 4.170 -0.000 0.000 0.298 99 I C -0.449 175.644 176.117 -0.040 0.000 1.089 99 I CA -0.376 60.888 61.300 -0.060 0.000 1.041 99 I CB 2.309 40.293 38.000 -0.026 0.000 1.235 99 I HN 0.931 nan 8.210 nan 0.000 0.423 100 S N 7.242 122.918 115.700 -0.039 0.000 2.536 100 S HA 0.761 5.231 4.470 -0.000 0.000 0.287 100 S C -0.957 173.632 174.600 -0.018 0.000 1.101 100 S CA -0.892 57.292 58.200 -0.027 0.000 0.950 100 S CB 1.999 65.180 63.200 -0.032 0.000 1.056 100 S HN 0.614 nan 8.310 nan 0.000 0.481 101 M N 2.612 122.207 119.600 -0.008 0.000 2.393 101 M HA 0.597 5.077 4.480 -0.000 0.000 0.299 101 M C -0.719 175.578 176.300 -0.005 0.000 1.103 101 M CA -0.575 54.724 55.300 -0.001 0.000 0.910 101 M CB 2.478 35.084 32.600 0.010 0.000 1.659 101 M HN 1.001 nan 8.290 nan 0.000 0.445 102 K N 1.261 121.658 120.400 -0.005 0.000 2.499 102 K HA 0.506 4.826 4.320 -0.000 0.000 0.277 102 K C -0.829 175.768 176.600 -0.005 0.000 1.025 102 K CA -0.921 55.362 56.287 -0.006 0.000 0.900 102 K CB 1.283 33.777 32.500 -0.011 0.000 1.494 102 K HN 0.720 nan 8.250 nan 0.000 0.442 103 N N 0.000 118.697 118.700 -0.005 0.000 1.763 103 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 103 N CA 0.000 53.048 53.050 -0.004 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