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 1jqy_1_G 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 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 P HA 0.279 nan 4.420 nan 0.000 0.267 2 P C 0.074 177.379 177.300 0.010 0.000 1.200 2 P CA 0.072 63.181 63.100 0.014 0.000 0.772 2 P CB 0.472 32.188 31.700 0.026 0.000 0.855 3 Q N -0.443 119.359 119.800 0.004 0.000 2.317 3 Q HA 0.098 4.426 4.340 -0.020 0.000 0.220 3 Q C 0.537 176.535 176.000 -0.002 0.000 0.873 3 Q CA 0.531 56.334 55.803 0.001 0.000 0.936 3 Q CB 0.641 29.378 28.738 -0.001 0.000 1.105 3 Q HN 0.743 nan 8.270 nan 0.000 0.520 4 T N -3.592 110.960 114.554 -0.003 0.000 2.838 4 T HA 0.376 4.714 4.350 -0.020 0.000 0.292 4 T C 0.622 175.315 174.700 -0.012 0.000 1.113 4 T CA -0.827 61.268 62.100 -0.009 0.000 1.008 4 T CB 1.119 69.980 68.868 -0.012 0.000 1.259 4 T HN 0.062 nan 8.240 nan 0.000 0.520 5 I N 0.372 120.929 120.570 -0.022 0.000 2.546 5 I HA -0.055 4.103 4.170 -0.020 0.000 0.255 5 I C 1.926 178.024 176.117 -0.031 0.000 1.163 5 I CA 1.346 62.627 61.300 -0.032 0.000 1.457 5 I CB -0.192 37.779 38.000 -0.048 0.000 1.092 5 I HN 0.832 nan 8.210 nan 0.000 0.434 6 T N 0.654 115.192 114.554 -0.027 0.000 2.857 6 T HA -0.106 4.232 4.350 -0.020 0.000 0.266 6 T C 1.578 176.271 174.700 -0.012 0.000 1.048 6 T CA 1.327 63.412 62.100 -0.025 0.000 1.139 6 T CB -0.168 68.683 68.868 -0.027 0.000 0.874 6 T HN 0.477 nan 8.240 nan 0.000 0.455 7 E N 0.852 121.048 120.200 -0.007 0.000 2.204 7 E HA 0.011 4.349 4.350 -0.020 0.000 0.194 7 E C 2.117 178.728 176.600 0.018 0.000 0.989 7 E CA 0.526 56.927 56.400 0.001 0.000 0.824 7 E CB -0.167 29.533 29.700 -0.000 0.000 0.756 7 E HN 0.383 nan 8.360 nan 0.000 0.477 8 L N 0.306 121.547 121.223 0.029 0.000 2.179 8 L HA -0.073 4.254 4.340 -0.020 0.000 0.208 8 L C 2.404 179.356 176.870 0.136 0.000 1.096 8 L CA 0.745 55.633 54.840 0.081 0.000 0.779 8 L CB -0.128 41.969 42.059 0.064 0.000 0.922 8 L HN 0.239 nan 8.230 nan 0.000 0.443 9 c N -0.101 118.527 118.600 0.048 0.000 2.440 9 c HA -0.105 4.453 4.570 -0.020 0.000 0.278 9 c C 3.180 177.322 174.090 0.088 0.000 1.295 9 c CA 1.211 57.553 56.329 0.023 0.000 1.738 9 c CB -0.862 41.613 42.510 -0.058 0.000 1.987 9 c HN 0.791 nan 8.230 nan 0.000 0.492 10 S N -0.274 115.456 115.700 0.051 0.000 2.603 10 S HA 0.025 4.483 4.470 -0.020 0.000 0.220 10 S C 1.309 175.913 174.600 0.007 0.000 0.967 10 S CA 0.812 59.029 58.200 0.028 0.000 0.920 10 S CB -0.703 62.500 63.200 0.005 0.000 0.773 10 S HN 0.784 nan 8.310 nan 0.000 0.529 11 E N -0.266 119.927 120.200 -0.011 0.000 2.427 11 E HA 0.075 4.413 4.350 -0.020 0.000 0.196 11 E C -0.662 175.708 176.600 -0.384 0.000 1.028 11 E CA 0.370 56.651 56.400 -0.199 0.000 0.864 11 E CB 0.057 29.570 29.700 -0.310 0.000 0.813 11 E HN 0.668 nan 8.360 nan 0.000 0.514 12 Y N 0.062 120.367 120.300 0.008 0.000 2.487 12 Y HA 0.402 4.941 4.550 -0.018 0.000 0.337 12 Y C 0.478 176.418 175.900 0.067 0.000 1.076 12 Y CA -1.207 56.926 58.100 0.055 0.000 1.115 12 Y CB 0.935 39.417 38.460 0.035 0.000 1.235 12 Y HN -0.287 nan 8.280 nan 0.000 0.468 13 R N 0.690 121.350 120.500 0.268 0.000 2.500 13 R HA 0.275 4.603 4.340 -0.020 0.000 0.275 13 R C -0.321 176.144 176.300 0.274 0.000 1.051 13 R CA -0.918 55.303 56.100 0.201 0.000 1.088 13 R CB -0.163 30.227 30.300 0.150 0.000 1.063 13 R HN 0.763 nan 8.270 nan 0.000 0.511 14 N N -1.299 117.524 118.700 0.206 0.000 2.727 14 N HA -0.212 4.516 4.740 -0.020 0.000 0.249 14 N C -1.123 174.540 175.510 0.255 0.000 1.048 14 N CA 1.337 54.529 53.050 0.236 0.000 0.714 14 N CB -1.047 37.603 38.487 0.272 0.000 0.959 14 N HN 0.790 nan 8.380 nan 0.000 0.544 15 T N -2.597 112.031 114.554 0.123 0.000 2.916 15 T HA 0.718 5.056 4.350 -0.020 0.000 0.292 15 T C -0.746 173.968 174.700 0.023 0.000 1.064 15 T CA -0.963 61.135 62.100 -0.004 0.000 1.011 15 T CB 2.959 71.726 68.868 -0.169 0.000 1.152 15 T HN 0.317 nan 8.240 nan 0.000 0.510 16 Q N 0.485 120.292 119.800 0.011 0.000 2.527 16 Q HA 0.478 4.806 4.340 -0.020 0.000 0.280 16 Q C -1.794 174.216 176.000 0.017 0.000 0.977 16 Q CA -1.183 54.628 55.803 0.013 0.000 0.837 16 Q CB 1.333 30.085 28.738 0.024 0.000 1.454 16 Q HN 0.569 nan 8.270 nan 0.000 0.387 17 I N 2.271 122.819 120.570 -0.036 0.000 2.395 17 I HA 0.296 4.454 4.170 -0.020 0.000 0.289 17 I C -0.818 175.265 176.117 -0.056 0.000 1.023 17 I CA -0.362 60.916 61.300 -0.037 0.000 1.350 17 I CB 0.035 37.998 38.000 -0.061 0.000 1.409 17 I HN 0.610 nan 8.210 nan 0.000 0.507 18 Y N 3.571 123.811 120.300 -0.099 0.000 2.328 18 Y HA 0.264 4.804 4.550 -0.017 0.000 0.336 18 Y C 0.619 176.443 175.900 -0.127 0.000 0.960 18 Y CA -0.586 57.469 58.100 -0.074 0.000 1.134 18 Y CB 1.737 40.184 38.460 -0.023 0.000 1.166 18 Y HN 0.403 nan 8.280 nan 0.000 0.464 19 T N 5.810 120.365 114.554 0.002 0.000 2.747 19 T HA 0.215 4.552 4.350 -0.020 0.000 0.301 19 T C 1.171 175.834 174.700 -0.062 0.000 0.952 19 T CA -0.167 61.907 62.100 -0.043 0.000 0.983 19 T CB 0.170 69.010 68.868 -0.048 0.000 0.930 19 T HN 0.452 nan 8.240 nan 0.000 0.494 20 I N 2.230 122.714 120.570 -0.143 0.000 2.731 20 I HA 0.082 4.240 4.170 -0.020 0.000 0.260 20 I C 1.371 177.381 176.117 -0.178 0.000 1.138 20 I CA 0.297 61.438 61.300 -0.265 0.000 1.461 20 I CB -1.338 36.294 38.000 -0.613 0.000 1.128 20 I HN 0.611 nan 8.210 nan 0.000 0.438 21 N N 2.907 121.536 118.700 -0.118 0.000 2.678 21 N HA -0.244 4.484 4.740 -0.020 0.000 0.268 21 N C -0.725 174.762 175.510 -0.038 0.000 1.010 21 N CA 0.793 53.807 53.050 -0.060 0.000 0.784 21 N CB -0.730 37.733 38.487 -0.041 0.000 0.905 21 N HN 0.509 nan 8.380 nan 0.000 0.552 22 D N -0.891 119.495 120.400 -0.022 0.000 2.694 22 D HA 0.288 4.916 4.640 -0.020 0.000 0.260 22 D C -1.088 175.321 176.300 0.182 0.000 1.250 22 D CA -0.603 53.437 54.000 0.066 0.000 0.763 22 D CB 0.796 41.645 40.800 0.081 0.000 1.311 22 D HN 0.410 nan 8.370 nan 0.000 0.420 23 K N 0.982 121.507 120.400 0.209 0.000 2.098 23 K HA 0.617 4.924 4.320 -0.020 0.000 0.261 23 K C 0.024 176.815 176.600 0.319 0.000 0.987 23 K CA -0.717 55.690 56.287 0.201 0.000 0.916 23 K CB 1.192 33.738 32.500 0.077 0.000 1.039 23 K HN 0.351 nan 8.250 nan 0.000 0.455 24 I N 3.198 123.906 120.570 0.230 0.000 2.556 24 I HA -0.092 4.066 4.170 -0.020 0.000 0.284 24 I C 1.144 177.334 176.117 0.121 0.000 1.114 24 I CA -0.374 60.950 61.300 0.039 0.000 1.418 24 I CB 0.739 38.792 38.000 0.089 0.000 1.394 24 I HN 0.692 nan 8.210 nan 0.000 0.552 25 L N 6.006 127.233 121.223 0.007 0.000 2.084 25 L HA 0.068 4.396 4.340 -0.020 0.000 0.202 25 L C 0.964 177.921 176.870 0.145 0.000 1.074 25 L CA 1.392 56.287 54.840 0.093 0.000 0.757 25 L CB -0.075 42.011 42.059 0.045 0.000 0.918 25 L HN 0.750 nan 8.230 nan 0.000 0.444 26 S N -1.816 113.880 115.700 -0.006 0.000 2.549 26 S HA 0.477 4.935 4.470 -0.020 0.000 0.280 26 S C -1.163 173.317 174.600 -0.200 0.000 1.109 26 S CA -0.604 57.549 58.200 -0.078 0.000 0.905 26 S CB 1.415 64.568 63.200 -0.078 0.000 1.081 26 S HN 0.229 nan 8.310 nan 0.000 0.477 27 Y N 1.476 121.439 120.300 -0.561 0.000 2.350 27 Y HA 0.669 5.214 4.550 -0.008 0.000 0.338 27 Y C -0.964 174.750 175.900 -0.310 0.000 0.961 27 Y CA -0.264 57.556 58.100 -0.468 0.000 1.100 27 Y CB 1.963 40.016 38.460 -0.678 0.000 1.179 27 Y HN 0.806 nan 8.280 nan 0.000 0.454 28 T N 6.508 120.616 114.554 -0.743 0.000 2.829 28 T HA 0.366 4.704 4.350 -0.020 0.000 0.280 28 T C -1.411 172.853 174.700 -0.726 0.000 0.999 28 T CA -0.767 60.987 62.100 -0.577 0.000 0.983 28 T CB 1.417 70.100 68.868 -0.308 0.000 0.968 28 T HN 0.722 nan 8.240 nan 0.000 0.446 29 E N 1.430 121.329 120.200 -0.501 0.000 2.292 29 E HA 0.559 4.896 4.350 -0.020 0.000 0.272 29 E C -1.451 175.050 176.600 -0.164 0.000 0.881 29 E CA -0.602 55.590 56.400 -0.346 0.000 0.754 29 E CB 1.671 31.240 29.700 -0.219 0.000 1.201 29 E HN 0.545 nan 8.360 nan 0.000 0.425 30 S N 3.812 119.442 115.700 -0.116 0.000 2.538 30 S HA 0.401 4.858 4.470 -0.020 0.000 0.288 30 S C 0.034 174.607 174.600 -0.045 0.000 1.108 30 S CA -0.644 57.512 58.200 -0.074 0.000 0.971 30 S CB 0.929 64.085 63.200 -0.074 0.000 1.041 30 S HN 0.644 nan 8.310 nan 0.000 0.483 31 M N 3.361 122.942 119.600 -0.031 0.000 2.405 31 M HA 0.591 5.059 4.480 -0.020 0.000 0.292 31 M C 0.367 176.656 176.300 -0.018 0.000 1.111 31 M CA -0.569 54.719 55.300 -0.019 0.000 0.979 31 M CB 0.342 32.935 32.600 -0.012 0.000 1.426 31 M HN 0.470 nan 8.290 nan 0.000 0.509 32 A N 1.588 124.394 122.820 -0.023 0.000 2.440 32 A HA 0.624 4.932 4.320 -0.020 0.000 0.251 32 A C 0.857 178.431 177.584 -0.017 0.000 1.089 32 A CA -0.083 51.943 52.037 -0.020 0.000 0.779 32 A CB -0.177 18.810 19.000 -0.023 0.000 1.022 32 A HN 0.601 nan 8.150 nan 0.000 0.492 33 G N 0.685 109.477 108.800 -0.013 0.000 2.225 33 G HA2 0.327 4.274 3.960 -0.020 0.000 0.245 33 G HA3 0.327 4.274 3.960 -0.020 0.000 0.245 33 G C 0.576 175.469 174.900 -0.011 0.000 1.249 33 G CA 0.589 45.683 45.100 -0.011 0.000 0.919 33 G HN 1.054 nan 8.290 nan 0.000 0.486 34 K N -0.182 120.212 120.400 -0.009 0.000 3.553 34 K HA -0.152 4.156 4.320 -0.020 0.000 0.303 34 K C 1.086 177.680 176.600 -0.011 0.000 1.327 34 K CA 1.443 57.725 56.287 -0.008 0.000 0.983 34 K CB -0.474 32.021 32.500 -0.009 0.000 1.275 34 K HN 0.463 nan 8.250 nan 0.000 0.453 35 R N 0.921 121.411 120.500 -0.016 0.000 2.776 35 R HA 0.117 4.444 4.340 -0.020 0.000 0.391 35 R C -1.053 175.231 176.300 -0.027 0.000 1.116 35 R CA -0.144 55.943 56.100 -0.021 0.000 1.056 35 R CB 0.707 30.991 30.300 -0.027 0.000 1.369 35 R HN 0.164 nan 8.270 nan 0.000 0.590 36 E N 2.428 122.617 120.200 -0.019 0.000 1.861 36 E HA 0.186 4.524 4.350 -0.020 0.000 0.263 36 E C 0.552 177.138 176.600 -0.022 0.000 1.137 36 E CA 0.118 56.505 56.400 -0.021 0.000 0.944 36 E CB 0.301 29.993 29.700 -0.014 0.000 1.092 36 E HN 0.286 nan 8.360 nan 0.000 0.420 37 M N -1.430 118.148 119.600 -0.036 0.000 2.813 37 M HA 0.690 5.158 4.480 -0.020 0.000 0.270 37 M C -1.357 174.897 176.300 -0.077 0.000 1.267 37 M CA -1.235 54.042 55.300 -0.039 0.000 0.822 37 M CB 1.612 34.193 32.600 -0.033 0.000 1.671 37 M HN -0.064 nan 8.290 nan 0.000 0.468 38 V N 1.501 121.367 119.914 -0.080 0.000 2.709 38 V HA 0.656 4.764 4.120 -0.020 0.000 0.308 38 V C -1.049 174.966 176.094 -0.131 0.000 1.062 38 V CA -0.505 61.700 62.300 -0.159 0.000 0.901 38 V CB 2.332 34.099 31.823 -0.093 0.000 1.003 38 V HN 0.744 nan 8.190 nan 0.000 0.425 39 I N 5.628 126.070 120.570 -0.213 0.000 2.466 39 I HA 0.586 4.744 4.170 -0.020 0.000 0.289 39 I C -0.553 175.464 176.117 -0.166 0.000 1.026 39 I CA -0.549 60.666 61.300 -0.141 0.000 1.078 39 I CB 1.898 39.814 38.000 -0.141 0.000 1.249 39 I HN 0.591 nan 8.210 nan 0.000 0.429 40 I N 2.570 123.094 120.570 -0.076 0.000 2.693 40 I HA 0.830 4.987 4.170 -0.020 0.000 0.303 40 I C -0.257 175.753 176.117 -0.177 0.000 1.025 40 I CA -0.334 60.891 61.300 -0.125 0.000 1.086 40 I CB 2.310 40.250 38.000 -0.099 0.000 1.268 40 I HN 0.574 nan 8.210 nan 0.000 0.440 41 T N 0.593 114.977 114.554 -0.284 0.000 2.916 41 T HA 0.710 5.048 4.350 -0.020 0.000 0.292 41 T C -0.943 173.448 174.700 -0.516 0.000 1.064 41 T CA -0.542 61.393 62.100 -0.275 0.000 1.011 41 T CB 1.749 70.537 68.868 -0.134 0.000 1.152 41 T HN 0.436 nan 8.240 nan 0.000 0.510 42 F N 0.633 120.631 119.950 0.080 0.000 2.538 42 F HA 0.587 5.104 4.527 -0.018 0.000 0.325 42 F C 1.675 177.512 175.800 0.062 0.000 1.066 42 F CA -1.510 56.546 58.000 0.094 0.000 0.946 42 F CB 2.242 41.320 39.000 0.130 0.000 1.199 42 F HN 0.815 nan 8.300 nan 0.000 0.473 43 K N 0.469 121.036 120.400 0.279 0.000 2.103 43 K HA -0.182 4.125 4.320 -0.020 0.000 0.207 43 K C 1.747 178.432 176.600 0.143 0.000 1.048 43 K CA 2.100 58.484 56.287 0.162 0.000 0.930 43 K CB -0.194 32.391 32.500 0.141 0.000 0.716 43 K HN 0.710 nan 8.250 nan 0.000 0.444 44 S N -1.002 114.802 115.700 0.173 0.000 2.528 44 S HA -0.010 4.448 4.470 -0.020 0.000 0.244 44 S C 1.501 176.163 174.600 0.104 0.000 0.982 44 S CA 1.007 59.282 58.200 0.126 0.000 0.953 44 S CB -0.368 62.908 63.200 0.126 0.000 0.754 44 S HN 0.697 nan 8.310 nan 0.000 0.529 45 G N 0.246 109.107 108.800 0.101 0.000 2.254 45 G HA2 -0.212 3.736 3.960 -0.020 0.000 0.225 45 G HA3 -0.212 3.736 3.960 -0.020 0.000 0.225 45 G C -0.144 174.761 174.900 0.008 0.000 1.003 45 G CA -0.021 45.106 45.100 0.045 0.000 0.622 45 G HN 0.507 nan 8.290 nan 0.000 0.507 46 E N 1.288 121.515 120.200 0.044 0.000 2.442 46 E HA 0.432 4.770 4.350 -0.020 0.000 0.262 46 E C -0.107 176.359 176.600 -0.223 0.000 1.004 46 E CA 0.814 57.137 56.400 -0.128 0.000 0.928 46 E CB 0.822 30.536 29.700 0.022 0.000 0.937 46 E HN 0.249 nan 8.360 nan 0.000 0.446 47 T N 3.160 117.346 114.554 -0.614 0.000 2.928 47 T HA 0.570 4.907 4.350 -0.020 0.000 0.296 47 T C -0.940 173.312 174.700 -0.746 0.000 1.000 47 T CA -0.516 61.291 62.100 -0.488 0.000 0.989 47 T CB 0.307 69.006 68.868 -0.282 0.000 1.005 47 T HN 0.182 nan 8.240 nan 0.000 0.442 48 F N 1.897 121.830 119.950 -0.028 0.000 2.599 48 F HA 0.593 5.107 4.527 -0.022 0.000 0.311 48 F C 0.135 175.924 175.800 -0.019 0.000 1.076 48 F CA -1.077 56.914 58.000 -0.016 0.000 0.937 48 F CB 2.033 41.046 39.000 0.022 0.000 1.282 48 F HN 0.481 nan 8.300 nan 0.000 0.460 49 Q N 0.094 120.006 119.800 0.186 0.000 2.445 49 Q HA 0.863 5.191 4.340 -0.020 0.000 0.281 49 Q C -1.936 174.138 176.000 0.123 0.000 1.101 49 Q CA -1.153 54.712 55.803 0.103 0.000 0.833 49 Q CB 2.510 31.287 28.738 0.064 0.000 1.416 49 Q HN 0.424 nan 8.270 nan 0.000 0.451 50 V N 1.929 121.889 119.914 0.077 0.000 2.328 50 V HA 0.215 4.323 4.120 -0.020 0.000 0.278 50 V C -0.216 175.916 176.094 0.064 0.000 1.021 50 V CA -0.594 61.752 62.300 0.078 0.000 0.838 50 V CB 0.767 32.620 31.823 0.050 0.000 0.999 50 V HN 0.757 nan 8.190 nan 0.000 0.447 51 E N 2.527 122.786 120.200 0.099 0.000 2.425 51 E HA 0.210 4.548 4.350 -0.020 0.000 0.258 51 E C -0.355 176.284 176.600 0.066 0.000 1.151 51 E CA -0.458 55.999 56.400 0.095 0.000 0.958 51 E CB 0.853 30.646 29.700 0.155 0.000 0.968 51 E HN 0.453 nan 8.360 nan 0.000 0.451 52 V N 3.458 123.408 119.914 0.060 0.000 2.585 52 V HA 0.045 4.153 4.120 -0.020 0.000 0.296 52 V C -1.992 174.159 176.094 0.096 0.000 1.035 52 V CA -1.331 60.994 62.300 0.041 0.000 1.084 52 V CB 0.192 32.031 31.823 0.027 0.000 0.953 52 V HN 0.588 nan 8.190 nan 0.000 0.483 53 P HA 0.273 nan 4.420 nan 0.000 0.264 53 P C 0.249 177.664 177.300 0.193 0.000 1.183 53 P CA 0.631 63.776 63.100 0.075 0.000 0.763 53 P CB 0.502 32.193 31.700 -0.016 0.000 0.807 54 G N 0.148 109.149 108.800 0.335 0.000 2.682 54 G HA2 0.356 4.304 3.960 -0.020 0.000 0.303 54 G HA3 0.356 4.304 3.960 -0.020 0.000 0.303 54 G C 0.718 175.640 174.900 0.037 0.000 1.341 54 G CA -0.039 45.119 45.100 0.097 0.000 0.784 54 G HN 0.336 nan 8.290 nan 0.000 0.497 55 S N -0.376 115.306 115.700 -0.029 0.000 2.469 55 S HA -0.176 4.282 4.470 -0.020 0.000 0.238 55 S C 1.874 176.409 174.600 -0.108 0.000 0.998 55 S CA 1.836 60.008 58.200 -0.046 0.000 0.957 55 S CB -0.186 62.989 63.200 -0.042 0.000 0.764 55 S HN 0.747 nan 8.310 nan 0.000 0.514 56 Q N 1.274 120.935 119.800 -0.231 0.000 2.488 56 Q HA -0.035 4.293 4.340 -0.020 0.000 0.211 56 Q C -0.526 175.247 176.000 -0.377 0.000 0.967 56 Q CA 0.862 56.460 55.803 -0.340 0.000 0.926 56 Q CB -0.701 27.752 28.738 -0.474 0.000 0.992 56 Q HN 0.794 nan 8.270 nan 0.000 0.506 57 H N 0.806 119.831 119.070 -0.075 0.000 2.459 57 H HA 0.413 4.954 4.556 -0.025 0.000 0.332 57 H C -0.151 175.166 175.328 -0.018 0.000 1.094 57 H CA -1.105 54.911 56.048 -0.053 0.000 1.224 57 H CB 1.135 30.871 29.762 -0.044 0.000 1.449 57 H HN 0.186 nan 8.280 nan 0.000 0.484 58 I N -1.026 119.620 120.570 0.126 0.000 2.834 58 I HA 0.174 4.332 4.170 -0.020 0.000 0.305 58 I C 0.947 177.107 176.117 0.072 0.000 1.008 58 I CA -0.419 60.929 61.300 0.080 0.000 1.273 58 I CB 0.706 38.748 38.000 0.070 0.000 1.432 58 I HN 0.461 nan 8.210 nan 0.000 0.557 59 D N 1.463 121.892 120.400 0.050 0.000 2.190 59 D HA -0.191 4.436 4.640 -0.020 0.000 0.200 59 D C 2.168 178.488 176.300 0.032 0.000 0.992 59 D CA 2.040 56.062 54.000 0.036 0.000 0.854 59 D CB -0.158 40.658 40.800 0.027 0.000 0.936 59 D HN 0.835 nan 8.370 nan 0.000 0.462 60 S N -0.276 115.449 115.700 0.041 0.000 2.423 60 S HA -0.151 4.307 4.470 -0.020 0.000 0.231 60 S C 1.862 176.485 174.600 0.038 0.000 1.014 60 S CA 0.677 58.901 58.200 0.039 0.000 0.965 60 S CB -0.266 62.963 63.200 0.047 0.000 0.785 60 S HN 0.256 nan 8.310 nan 0.000 0.495 61 Q N 0.681 120.511 119.800 0.049 0.000 2.230 61 Q HA 0.017 4.345 4.340 -0.020 0.000 0.202 61 Q C 1.845 177.826 176.000 -0.031 0.000 0.963 61 Q CA 0.762 56.586 55.803 0.035 0.000 0.866 61 Q CB 0.023 28.814 28.738 0.089 0.000 0.931 61 Q HN 0.447 nan 8.270 nan 0.000 0.452 62 K N 0.890 121.277 120.400 -0.022 0.000 2.032 62 K HA -0.152 4.156 4.320 -0.020 0.000 0.209 62 K C 1.776 178.353 176.600 -0.038 0.000 1.048 62 K CA 1.228 57.485 56.287 -0.049 0.000 0.927 62 K CB -0.220 32.268 32.500 -0.020 0.000 0.712 62 K HN 0.153 nan 8.250 nan 0.000 0.441 63 K N 0.582 120.973 120.400 -0.015 0.000 2.097 63 K HA -0.023 4.285 4.320 -0.020 0.000 0.205 63 K C 2.209 178.803 176.600 -0.010 0.000 1.050 63 K CA 1.044 57.325 56.287 -0.009 0.000 0.938 63 K CB -0.117 32.384 32.500 0.002 0.000 0.718 63 K HN 0.146 nan 8.250 nan 0.000 0.442 64 A N 1.226 124.041 122.820 -0.008 0.000 1.933 64 A HA -0.140 4.168 4.320 -0.020 0.000 0.218 64 A C 2.037 179.613 177.584 -0.013 0.000 1.175 64 A CA 1.218 53.254 52.037 -0.001 0.000 0.628 64 A CB -0.479 18.530 19.000 0.015 0.000 0.814 64 A HN 0.184 nan 8.150 nan 0.000 0.444 65 I N -0.281 120.262 120.570 -0.045 0.000 2.286 65 I HA -0.199 3.959 4.170 -0.020 0.000 0.248 65 I C 2.304 178.402 176.117 -0.030 0.000 1.115 65 I CA 1.149 62.411 61.300 -0.064 0.000 1.392 65 I CB -0.191 37.715 38.000 -0.157 0.000 1.065 65 I HN 0.276 nan 8.210 nan 0.000 0.418 66 E N 0.383 120.569 120.200 -0.024 0.000 2.107 66 E HA -0.204 4.134 4.350 -0.020 0.000 0.191 66 E C 2.115 178.719 176.600 0.007 0.000 0.982 66 E CA 0.734 57.131 56.400 -0.006 0.000 0.809 66 E CB -0.395 29.302 29.700 -0.005 0.000 0.756 66 E HN 0.432 nan 8.360 nan 0.000 0.459 67 R N 0.328 120.830 120.500 0.004 0.000 2.091 67 R HA -0.135 4.193 4.340 -0.020 0.000 0.238 67 R C 2.264 178.574 176.300 0.017 0.000 1.136 67 R CA 1.672 57.778 56.100 0.010 0.000 0.959 67 R CB -0.149 30.155 30.300 0.007 0.000 0.856 67 R HN 0.078 nan 8.270 nan 0.000 0.437 68 M N 0.936 120.546 119.600 0.018 0.000 2.200 68 M HA -0.067 4.401 4.480 -0.020 0.000 0.265 68 M C 1.555 177.885 176.300 0.049 0.000 1.066 68 M CA 1.750 57.067 55.300 0.029 0.000 1.127 68 M CB 0.134 32.750 32.600 0.027 0.000 1.379 68 M HN -0.012 nan 8.290 nan 0.000 0.420 69 K N -0.111 120.320 120.400 0.051 0.000 2.097 69 K HA -0.136 4.172 4.320 -0.020 0.000 0.205 69 K C 1.600 178.254 176.600 0.091 0.000 1.050 69 K CA 1.482 57.822 56.287 0.088 0.000 0.938 69 K CB -0.360 32.187 32.500 0.078 0.000 0.718 69 K HN 0.333 nan 8.250 nan 0.000 0.442 70 D N 0.394 120.825 120.400 0.051 0.000 2.104 70 D HA -0.128 4.500 4.640 -0.020 0.000 0.194 70 D C 1.889 178.201 176.300 0.020 0.000 0.994 70 D CA 1.433 55.450 54.000 0.029 0.000 0.830 70 D CB -0.505 40.305 40.800 0.017 0.000 0.959 70 D HN 0.109 nan 8.370 nan 0.000 0.452 71 T N 0.957 115.527 114.554 0.027 0.000 2.788 71 T HA -0.068 4.270 4.350 -0.020 0.000 0.268 71 T C 2.165 176.886 174.700 0.034 0.000 1.044 71 T CA 0.574 62.689 62.100 0.024 0.000 1.139 71 T CB -0.208 68.675 68.868 0.024 0.000 0.867 71 T HN 0.125 nan 8.240 nan 0.000 0.454 72 L N 0.337 121.600 121.223 0.066 0.000 2.109 72 L HA 0.009 4.337 4.340 -0.020 0.000 0.207 72 L C 2.841 179.723 176.870 0.020 0.000 1.086 72 L CA 1.123 56.025 54.840 0.103 0.000 0.760 72 L CB -0.479 41.694 42.059 0.188 0.000 0.910 72 L HN 0.143 nan 8.230 nan 0.000 0.437 73 R N 0.601 121.044 120.500 -0.095 0.000 2.066 73 R HA -0.197 4.131 4.340 -0.020 0.000 0.232 73 R C 2.324 178.507 176.300 -0.195 0.000 1.131 73 R CA 1.721 57.550 56.100 -0.453 0.000 0.955 73 R CB -0.266 29.772 30.300 -0.435 0.000 0.851 73 R HN 0.207 nan 8.270 nan 0.000 0.432 74 I N 0.885 121.402 120.570 -0.088 0.000 2.394 74 I HA -0.165 3.993 4.170 -0.020 0.000 0.251 74 I C 1.645 177.739 176.117 -0.039 0.000 1.136 74 I CA 1.615 62.882 61.300 -0.056 0.000 1.425 74 I CB -0.142 37.837 38.000 -0.035 0.000 1.079 74 I HN 0.151 nan 8.210 nan 0.000 0.425 75 T N -0.307 114.241 114.554 -0.010 0.000 2.788 75 T HA -0.236 4.102 4.350 -0.020 0.000 0.268 75 T C 1.678 176.378 174.700 0.000 0.000 1.044 75 T CA 1.964 64.070 62.100 0.010 0.000 1.139 75 T CB -0.513 68.385 68.868 0.049 0.000 0.867 75 T HN 0.544 nan 8.240 nan 0.000 0.454 76 Y N 1.814 122.065 120.300 -0.082 0.000 2.133 76 Y HA -0.050 4.492 4.550 -0.014 0.000 0.287 76 Y C 1.935 177.781 175.900 -0.089 0.000 1.134 76 Y CA 1.182 59.230 58.100 -0.087 0.000 1.133 76 Y CB -0.542 37.834 38.460 -0.139 0.000 0.987 76 Y HN 0.097 nan 8.280 nan 0.000 0.502 77 L N -0.039 121.108 121.223 -0.126 0.000 2.131 77 L HA -0.178 4.149 4.340 -0.020 0.000 0.210 77 L C 2.250 178.992 176.870 -0.214 0.000 1.092 77 L CA 1.910 56.636 54.840 -0.190 0.000 0.759 77 L CB -0.900 41.123 42.059 -0.059 0.000 0.903 77 L HN 0.428 nan 8.230 nan 0.000 0.435 78 T N -4.379 110.083 114.554 -0.153 0.000 3.122 78 T HA 0.111 4.449 4.350 -0.020 0.000 0.250 78 T C 0.535 175.159 174.700 -0.126 0.000 1.067 78 T CA -0.275 61.757 62.100 -0.113 0.000 0.966 78 T CB -0.116 68.712 68.868 -0.066 0.000 1.002 78 T HN 0.383 nan 8.240 nan 0.000 0.542 79 E N 0.788 120.873 120.200 -0.192 0.000 2.389 79 E HA -0.141 4.197 4.350 -0.020 0.000 0.243 79 E C -0.692 175.873 176.600 -0.059 0.000 1.154 79 E CA 0.370 56.682 56.400 -0.147 0.000 0.723 79 E CB -2.264 27.360 29.700 -0.126 0.000 1.261 79 E HN 0.537 nan 8.360 nan 0.000 0.390 80 T N 0.800 115.333 114.554 -0.035 0.000 2.913 80 T HA 0.252 4.590 4.350 -0.020 0.000 0.287 80 T C 0.405 175.125 174.700 0.032 0.000 1.008 80 T CA -0.451 61.648 62.100 -0.003 0.000 1.067 80 T CB 1.461 70.327 68.868 -0.003 0.000 0.996 80 T HN 0.124 nan 8.240 nan 0.000 0.513 81 K N 2.771 123.189 120.400 0.029 0.000 2.258 81 K HA 0.340 4.647 4.320 -0.020 0.000 0.284 81 K C -0.468 176.157 176.600 0.041 0.000 1.051 81 K CA -0.397 55.915 56.287 0.043 0.000 0.923 81 K CB 0.321 32.834 32.500 0.022 0.000 1.046 81 K HN 0.518 nan 8.250 nan 0.000 0.474 82 I N 4.407 125.016 120.570 0.065 0.000 2.371 82 I HA -0.029 4.128 4.170 -0.020 0.000 0.290 82 I C 0.904 177.005 176.117 -0.026 0.000 1.028 82 I CA -0.210 61.113 61.300 0.039 0.000 1.345 82 I CB 1.311 39.372 38.000 0.102 0.000 1.407 82 I HN 0.848 nan 8.210 nan 0.000 0.501 83 D N 5.899 126.280 120.400 -0.031 0.000 2.121 83 D HA 0.010 4.638 4.640 -0.020 0.000 0.209 83 D C 0.225 176.481 176.300 -0.073 0.000 0.981 83 D CA 1.590 55.563 54.000 -0.046 0.000 0.875 83 D CB 0.468 41.248 40.800 -0.033 0.000 1.016 83 D HN 0.368 nan 8.370 nan 0.000 0.452 84 K N -0.953 119.404 120.400 -0.073 0.000 2.400 84 K HA 0.650 4.958 4.320 -0.020 0.000 0.246 84 K C -1.096 175.435 176.600 -0.115 0.000 0.995 84 K CA -0.645 55.589 56.287 -0.089 0.000 0.840 84 K CB 2.520 34.978 32.500 -0.069 0.000 1.293 84 K HN 0.028 nan 8.250 nan 0.000 0.445 85 L N 0.760 121.894 121.223 -0.149 0.000 2.365 85 L HA 0.528 4.856 4.340 -0.020 0.000 0.273 85 L C -1.000 175.773 176.870 -0.160 0.000 1.000 85 L CA -1.027 53.684 54.840 -0.216 0.000 0.819 85 L CB 1.985 43.765 42.059 -0.466 0.000 1.284 85 L HN 0.646 nan 8.230 nan 0.000 0.418 86 c N 5.011 123.501 118.600 -0.183 0.000 2.264 86 c HA 0.812 5.370 4.570 -0.020 0.000 0.324 86 c C 0.041 173.979 174.090 -0.253 0.000 1.267 86 c CA -0.446 55.766 56.329 -0.195 0.000 1.618 86 c CB 0.001 42.372 42.510 -0.232 0.000 2.278 86 c HN 0.634 nan 8.230 nan 0.000 0.499 87 V N 4.117 123.939 119.914 -0.153 0.000 3.001 87 V HA 0.713 4.821 4.120 -0.020 0.000 0.314 87 V C -0.782 175.291 176.094 -0.035 0.000 1.099 87 V CA -0.884 61.373 62.300 -0.072 0.000 0.989 87 V CB 1.719 33.598 31.823 0.094 0.000 1.040 87 V HN 0.901 nan 8.190 nan 0.000 0.434 88 W N 3.409 124.755 121.300 0.077 0.000 2.335 88 W HA 0.354 5.003 4.660 -0.019 0.000 0.306 88 W C 0.443 177.025 176.519 0.104 0.000 1.216 88 W CA -0.156 57.235 57.345 0.077 0.000 1.237 88 W CB 1.419 30.908 29.460 0.048 0.000 1.243 88 W HN 1.010 nan 8.180 nan 0.000 0.493 89 N N 1.234 120.120 118.700 0.311 0.000 2.235 89 N HA -0.130 4.597 4.740 -0.020 0.000 0.209 89 N C 0.148 175.765 175.510 0.178 0.000 1.122 89 N CA -0.015 53.175 53.050 0.233 0.000 0.845 89 N CB -0.519 38.095 38.487 0.211 0.000 1.004 89 N HN 0.219 nan 8.380 nan 0.000 0.499 90 N N 0.250 119.058 118.700 0.181 0.000 2.327 90 N HA 0.095 4.822 4.740 -0.020 0.000 0.231 90 N C -0.557 175.000 175.510 0.079 0.000 1.130 90 N CA -0.057 53.057 53.050 0.107 0.000 0.845 90 N CB 0.326 38.859 38.487 0.078 0.000 1.073 90 N HN 0.015 nan 8.380 nan 0.000 0.496 91 K N -0.430 120.031 120.400 0.102 0.000 2.512 91 K HA 0.501 4.808 4.320 -0.020 0.000 0.263 91 K C -1.066 175.574 176.600 0.067 0.000 0.966 91 K CA -0.387 55.942 56.287 0.069 0.000 0.851 91 K CB 1.966 34.512 32.500 0.077 0.000 1.395 91 K HN -0.026 nan 8.250 nan 0.000 0.440 92 T N 2.555 117.132 114.554 0.037 0.000 2.881 92 T HA 0.420 4.758 4.350 -0.020 0.000 0.291 92 T C -2.433 172.269 174.700 0.003 0.000 0.990 92 T CA -1.241 60.869 62.100 0.016 0.000 0.976 92 T CB 1.678 70.549 68.868 0.005 0.000 0.970 92 T HN 0.261 nan 8.240 nan 0.000 0.438 93 P HA 0.280 nan 4.420 nan 0.000 0.273 93 P C -0.060 177.265 177.300 0.040 0.000 1.250 93 P CA -0.712 62.371 63.100 -0.029 0.000 0.793 93 P CB 0.456 32.117 31.700 -0.065 0.000 1.011 94 N N -0.442 118.291 118.700 0.055 0.000 2.395 94 N HA 0.106 4.834 4.740 -0.020 0.000 0.246 94 N C -0.017 175.663 175.510 0.284 0.000 1.246 94 N CA 0.328 53.498 53.050 0.200 0.000 0.879 94 N CB -0.072 38.577 38.487 0.270 0.000 1.098 94 N HN 0.239 nan 8.380 nan 0.000 0.444 95 S N 1.261 117.142 115.700 0.302 0.000 2.462 95 S HA 0.463 4.920 4.470 -0.020 0.000 0.294 95 S C 0.047 174.839 174.600 0.319 0.000 1.144 95 S CA -0.848 57.543 58.200 0.318 0.000 1.088 95 S CB 0.150 63.561 63.200 0.352 0.000 1.009 95 S HN 0.347 nan 8.310 nan 0.000 0.484 96 I N 4.675 125.376 120.570 0.219 0.000 2.533 96 I HA 0.149 4.307 4.170 -0.020 0.000 0.284 96 I C 1.193 177.358 176.117 0.081 0.000 1.109 96 I CA -0.216 61.132 61.300 0.080 0.000 1.412 96 I CB 0.996 39.021 38.000 0.042 0.000 1.396 96 I HN 0.851 nan 8.210 nan 0.000 0.543 97 A N 5.603 128.293 122.820 -0.217 0.000 1.963 97 A HA 0.672 4.980 4.320 -0.020 0.000 0.207 97 A C 0.835 178.247 177.584 -0.285 0.000 1.243 97 A CA 0.735 52.462 52.037 -0.515 0.000 0.728 97 A CB 0.277 18.424 19.000 -1.422 0.000 0.895 97 A HN 0.760 nan 8.150 nan 0.000 0.467 98 A N -1.089 121.590 122.820 -0.234 0.000 2.604 98 A HA 0.688 4.995 4.320 -0.020 0.000 0.295 98 A C -1.233 176.278 177.584 -0.121 0.000 1.067 98 A CA -0.253 51.692 52.037 -0.153 0.000 0.683 98 A CB 0.753 19.661 19.000 -0.152 0.000 1.281 98 A HN 0.697 nan 8.150 nan 0.000 0.407 99 I N 0.826 121.350 120.570 -0.078 0.000 2.828 99 I HA 0.776 4.934 4.170 -0.020 0.000 0.302 99 I C -0.429 175.661 176.117 -0.045 0.000 1.101 99 I CA -0.320 60.944 61.300 -0.061 0.000 1.031 99 I CB 2.337 40.320 38.000 -0.029 0.000 1.231 99 I HN 1.003 nan 8.210 nan 0.000 0.427 100 S N 6.206 121.881 115.700 -0.041 0.000 2.546 100 S HA 0.801 5.258 4.470 -0.020 0.000 0.274 100 S C -1.040 173.548 174.600 -0.021 0.000 1.121 100 S CA -0.864 57.318 58.200 -0.029 0.000 0.887 100 S CB 1.991 65.171 63.200 -0.034 0.000 1.094 100 S HN 0.605 nan 8.310 nan 0.000 0.474 101 M N 2.422 122.014 119.600 -0.012 0.000 2.446 101 M HA 0.610 5.078 4.480 -0.020 0.000 0.294 101 M C -1.037 175.258 176.300 -0.008 0.000 1.158 101 M CA -0.410 54.887 55.300 -0.006 0.000 0.899 101 M CB 2.664 35.266 32.600 0.003 0.000 1.687 101 M HN 0.826 nan 8.290 nan 0.000 0.455 102 K N 3.269 123.664 120.400 -0.008 0.000 2.535 102 K HA 0.472 4.780 4.320 -0.020 0.000 0.251 102 K C -1.034 175.562 176.600 -0.006 0.000 0.942 102 K CA -0.427 55.855 56.287 -0.008 0.000 0.798 102 K CB 1.351 33.844 32.500 -0.011 0.000 1.267 102 K HN 0.986 nan 8.250 nan 0.000 0.434 103 N N 0.000 118.696 118.700 -0.006 0.000 1.763 103 N HA 0.000 4.728 4.740 -0.020 0.000 0.220 103 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 103 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667