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 1djr_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 0.000 177.592 177.584 0.013 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 0.424 nan 4.420 nan 0.000 0.272 2 P C 0.124 177.430 177.300 0.010 0.000 1.230 2 P CA -0.157 62.952 63.100 0.014 0.000 0.788 2 P CB 0.535 32.250 31.700 0.025 0.000 0.949 3 Q N -0.638 119.165 119.800 0.004 0.000 2.378 3 Q HA 0.107 4.392 4.340 -0.092 0.000 0.216 3 Q C 0.292 176.291 176.000 -0.002 0.000 0.892 3 Q CA 0.565 56.368 55.803 0.001 0.000 0.931 3 Q CB 0.550 29.287 28.738 -0.001 0.000 1.086 3 Q HN 0.714 nan 8.270 nan 0.000 0.528 4 T N -3.794 110.758 114.554 -0.003 0.000 2.864 4 T HA 0.355 4.649 4.350 -0.092 0.000 0.299 4 T C 0.609 175.303 174.700 -0.011 0.000 1.166 4 T CA -0.794 61.300 62.100 -0.009 0.000 1.007 4 T CB 1.068 69.928 68.868 -0.013 0.000 1.219 4 T HN 0.045 nan 8.240 nan 0.000 0.506 5 I N 0.656 121.213 120.570 -0.022 0.000 2.286 5 I HA -0.145 3.970 4.170 -0.092 0.000 0.248 5 I C 2.141 178.238 176.117 -0.033 0.000 1.115 5 I CA 1.664 62.944 61.300 -0.033 0.000 1.392 5 I CB -0.171 37.799 38.000 -0.050 0.000 1.065 5 I HN 0.865 nan 8.210 nan 0.000 0.418 6 T N 0.089 114.625 114.554 -0.030 0.000 2.812 6 T HA -0.209 4.086 4.350 -0.092 0.000 0.264 6 T C 1.701 176.394 174.700 -0.012 0.000 1.042 6 T CA 1.492 63.575 62.100 -0.029 0.000 1.140 6 T CB -0.188 68.661 68.868 -0.030 0.000 0.870 6 T HN 0.479 nan 8.240 nan 0.000 0.445 7 E N 0.806 121.002 120.200 -0.007 0.000 2.058 7 E HA -0.155 4.140 4.350 -0.092 0.000 0.194 7 E C 2.215 178.827 176.600 0.020 0.000 0.997 7 E CA 1.040 57.441 56.400 0.002 0.000 0.801 7 E CB -0.248 29.452 29.700 0.000 0.000 0.746 7 E HN 0.429 nan 8.360 nan 0.000 0.450 8 L N 0.429 121.671 121.223 0.033 0.000 1.989 8 L HA -0.215 4.070 4.340 -0.092 0.000 0.211 8 L C 2.714 179.673 176.870 0.150 0.000 1.071 8 L CA 1.813 56.704 54.840 0.086 0.000 0.749 8 L CB -0.462 41.635 42.059 0.063 0.000 0.890 8 L HN 0.395 nan 8.230 nan 0.000 0.431 9 c N -0.502 118.135 118.600 0.062 0.000 2.413 9 c HA -0.152 4.362 4.570 -0.092 0.000 0.277 9 c C 2.970 177.125 174.090 0.108 0.000 1.265 9 c CA 1.486 57.841 56.329 0.043 0.000 1.752 9 c CB -0.895 41.581 42.510 -0.057 0.000 1.998 9 c HN 0.667 nan 8.230 nan 0.000 0.489 10 S N 0.163 115.897 115.700 0.057 0.000 2.515 10 S HA -0.090 4.325 4.470 -0.092 0.000 0.231 10 S C 1.403 176.014 174.600 0.018 0.000 0.987 10 S CA 0.735 58.955 58.200 0.033 0.000 0.936 10 S CB -0.415 62.788 63.200 0.005 0.000 0.766 10 S HN 0.723 nan 8.310 nan 0.000 0.528 11 E N -0.287 119.914 120.200 0.002 0.000 2.478 11 E HA -0.007 4.288 4.350 -0.092 0.000 0.198 11 E C -0.665 175.708 176.600 -0.379 0.000 1.046 11 E CA 0.530 56.806 56.400 -0.206 0.000 0.870 11 E CB 0.149 29.646 29.700 -0.339 0.000 0.818 11 E HN 0.538 nan 8.360 nan 0.000 0.527 12 Y N -0.555 119.765 120.300 0.033 0.000 2.468 12 Y HA 0.271 4.768 4.550 -0.088 0.000 0.342 12 Y C 0.512 176.465 175.900 0.088 0.000 1.021 12 Y CA -1.024 57.129 58.100 0.088 0.000 1.079 12 Y CB 1.254 39.778 38.460 0.107 0.000 1.226 12 Y HN -0.333 nan 8.280 nan 0.000 0.460 13 R N 0.901 121.561 120.500 0.267 0.000 2.615 13 R HA 0.180 4.464 4.340 -0.092 0.000 0.270 13 R C 0.102 176.570 176.300 0.281 0.000 1.081 13 R CA -0.663 55.559 56.100 0.203 0.000 1.154 13 R CB -0.175 30.215 30.300 0.150 0.000 1.063 13 R HN 0.966 nan 8.270 nan 0.000 0.519 14 N N -1.215 117.609 118.700 0.207 0.000 2.754 14 N HA -0.161 4.523 4.740 -0.092 0.000 0.248 14 N C -0.273 175.389 175.510 0.253 0.000 1.093 14 N CA 1.606 54.795 53.050 0.233 0.000 0.699 14 N CB -1.625 37.023 38.487 0.268 0.000 1.016 14 N HN 0.909 nan 8.380 nan 0.000 0.552 15 T N -2.447 112.186 114.554 0.131 0.000 2.930 15 T HA 0.718 5.012 4.350 -0.092 0.000 0.290 15 T C -0.181 174.525 174.700 0.010 0.000 1.052 15 T CA -0.808 61.294 62.100 0.004 0.000 1.017 15 T CB 3.128 71.909 68.868 -0.144 0.000 1.137 15 T HN 0.311 nan 8.240 nan 0.000 0.511 16 Q N 0.619 120.411 119.800 -0.013 0.000 2.482 16 Q HA 0.557 4.841 4.340 -0.092 0.000 0.286 16 Q C -1.635 174.335 176.000 -0.052 0.000 1.007 16 Q CA -1.238 54.542 55.803 -0.039 0.000 0.801 16 Q CB 1.540 30.242 28.738 -0.061 0.000 1.455 16 Q HN 0.573 nan 8.270 nan 0.000 0.398 17 I N 2.246 122.754 120.570 -0.102 0.000 2.342 17 I HA 0.291 4.405 4.170 -0.092 0.000 0.291 17 I C -0.857 175.160 176.117 -0.167 0.000 1.010 17 I CA -0.506 60.736 61.300 -0.096 0.000 1.308 17 I CB 0.241 38.186 38.000 -0.092 0.000 1.400 17 I HN 0.638 nan 8.210 nan 0.000 0.488 18 Y N 3.821 124.058 120.300 -0.105 0.000 2.330 18 Y HA 0.239 4.733 4.550 -0.093 0.000 0.336 18 Y C 0.812 176.630 175.900 -0.136 0.000 1.036 18 Y CA -0.342 57.704 58.100 -0.089 0.000 1.125 18 Y CB 1.507 39.922 38.460 -0.075 0.000 1.194 18 Y HN 0.400 nan 8.280 nan 0.000 0.469 19 T N 5.619 120.173 114.554 -0.000 0.000 2.762 19 T HA 0.235 4.529 4.350 -0.092 0.000 0.303 19 T C 1.033 175.697 174.700 -0.060 0.000 0.977 19 T CA -0.271 61.802 62.100 -0.044 0.000 0.961 19 T CB 0.308 69.148 68.868 -0.046 0.000 0.944 19 T HN 0.462 nan 8.240 nan 0.000 0.481 20 I N 2.384 122.866 120.570 -0.146 0.000 2.512 20 I HA 0.098 4.212 4.170 -0.092 0.000 0.247 20 I C 1.444 177.457 176.117 -0.174 0.000 1.094 20 I CA 0.444 61.579 61.300 -0.275 0.000 1.427 20 I CB -1.173 36.480 38.000 -0.579 0.000 1.149 20 I HN 0.640 nan 8.210 nan 0.000 0.438 21 N N 2.479 121.108 118.700 -0.118 0.000 2.714 21 N HA -0.227 4.457 4.740 -0.092 0.000 0.252 21 N C -0.709 174.783 175.510 -0.030 0.000 1.014 21 N CA 0.850 53.866 53.050 -0.057 0.000 0.735 21 N CB -0.805 37.660 38.487 -0.038 0.000 0.924 21 N HN 0.535 nan 8.380 nan 0.000 0.540 22 D N -1.070 119.317 120.400 -0.022 0.000 2.653 22 D HA 0.291 4.875 4.640 -0.092 0.000 0.258 22 D C -0.938 175.465 176.300 0.172 0.000 1.252 22 D CA -0.565 53.476 54.000 0.068 0.000 0.777 22 D CB 0.811 41.672 40.800 0.101 0.000 1.339 22 D HN 0.359 nan 8.370 nan 0.000 0.422 23 K N 0.991 121.509 120.400 0.197 0.000 2.168 23 K HA 0.501 4.765 4.320 -0.092 0.000 0.258 23 K C 0.171 176.986 176.600 0.357 0.000 1.010 23 K CA -0.608 55.810 56.287 0.220 0.000 0.929 23 K CB 0.843 33.401 32.500 0.096 0.000 0.998 23 K HN 0.364 nan 8.250 nan 0.000 0.479 24 I N 2.863 123.587 120.570 0.257 0.000 2.618 24 I HA -0.123 3.991 4.170 -0.092 0.000 0.284 24 I C 1.242 177.417 176.117 0.098 0.000 1.146 24 I CA -0.282 61.024 61.300 0.010 0.000 1.425 24 I CB 0.567 38.616 38.000 0.082 0.000 1.383 24 I HN 0.676 nan 8.210 nan 0.000 0.562 25 L N 6.054 127.262 121.223 -0.024 0.000 2.068 25 L HA 0.058 4.343 4.340 -0.092 0.000 0.204 25 L C 0.965 177.908 176.870 0.122 0.000 1.076 25 L CA 1.390 56.273 54.840 0.071 0.000 0.753 25 L CB -0.046 42.034 42.059 0.034 0.000 0.910 25 L HN 0.758 nan 8.230 nan 0.000 0.439 26 S N -2.006 113.681 115.700 -0.022 0.000 2.549 26 S HA 0.455 4.870 4.470 -0.092 0.000 0.280 26 S C -1.237 173.231 174.600 -0.220 0.000 1.109 26 S CA -0.615 57.525 58.200 -0.099 0.000 0.905 26 S CB 1.314 64.457 63.200 -0.095 0.000 1.081 26 S HN 0.193 nan 8.310 nan 0.000 0.477 27 Y N 1.585 121.548 120.300 -0.560 0.000 2.350 27 Y HA 0.662 5.154 4.550 -0.097 0.000 0.338 27 Y C -0.920 174.783 175.900 -0.329 0.000 0.961 27 Y CA -0.164 57.636 58.100 -0.500 0.000 1.100 27 Y CB 2.106 40.078 38.460 -0.813 0.000 1.179 27 Y HN 0.844 nan 8.280 nan 0.000 0.454 28 T N 6.507 120.627 114.554 -0.723 0.000 2.881 28 T HA 0.315 4.609 4.350 -0.092 0.000 0.290 28 T C -1.534 172.756 174.700 -0.684 0.000 1.000 28 T CA -0.811 60.967 62.100 -0.537 0.000 0.978 28 T CB 1.431 70.122 68.868 -0.295 0.000 0.997 28 T HN 0.696 nan 8.240 nan 0.000 0.443 29 E N 1.733 121.649 120.200 -0.474 0.000 2.256 29 E HA 0.572 4.866 4.350 -0.092 0.000 0.268 29 E C -1.405 175.106 176.600 -0.148 0.000 0.877 29 E CA -0.577 55.632 56.400 -0.317 0.000 0.757 29 E CB 1.635 31.221 29.700 -0.190 0.000 1.183 29 E HN 0.525 nan 8.360 nan 0.000 0.418 30 S N 4.029 119.663 115.700 -0.109 0.000 2.521 30 S HA 0.382 4.797 4.470 -0.092 0.000 0.295 30 S C 0.185 174.760 174.600 -0.041 0.000 1.098 30 S CA -0.655 57.504 58.200 -0.067 0.000 0.999 30 S CB 0.915 64.075 63.200 -0.068 0.000 1.034 30 S HN 0.660 nan 8.310 nan 0.000 0.483 31 M N 3.472 123.055 119.600 -0.028 0.000 2.405 31 M HA 0.578 5.003 4.480 -0.092 0.000 0.292 31 M C 0.444 176.734 176.300 -0.016 0.000 1.111 31 M CA -0.563 54.727 55.300 -0.017 0.000 0.979 31 M CB 0.217 32.811 32.600 -0.009 0.000 1.426 31 M HN 0.478 nan 8.290 nan 0.000 0.509 32 A N 1.753 124.561 122.820 -0.021 0.000 2.477 32 A HA 0.573 4.837 4.320 -0.092 0.000 0.246 32 A C 0.835 178.410 177.584 -0.016 0.000 1.078 32 A CA 0.088 52.114 52.037 -0.018 0.000 0.770 32 A CB -0.237 18.749 19.000 -0.022 0.000 1.011 32 A HN 0.607 nan 8.150 nan 0.000 0.494 33 G N 1.028 109.821 108.800 -0.012 0.000 2.380 33 G HA2 0.392 4.297 3.960 -0.092 0.000 0.242 33 G HA3 0.392 4.297 3.960 -0.092 0.000 0.242 33 G C 0.555 175.449 174.900 -0.011 0.000 1.298 33 G CA 0.117 45.211 45.100 -0.010 0.000 0.878 33 G HN 0.923 nan 8.290 nan 0.000 0.542 34 K N 0.174 120.568 120.400 -0.009 0.000 3.547 34 K HA -0.147 4.118 4.320 -0.092 0.000 0.309 34 K C 0.775 177.369 176.600 -0.010 0.000 1.324 34 K CA 1.270 57.552 56.287 -0.008 0.000 0.988 34 K CB -0.823 31.672 32.500 -0.009 0.000 1.261 34 K HN 0.600 nan 8.250 nan 0.000 0.444 35 R N 1.047 121.538 120.500 -0.014 0.000 2.772 35 R HA 0.144 4.428 4.340 -0.092 0.000 0.358 35 R C -0.737 175.548 176.300 -0.024 0.000 1.143 35 R CA -0.237 55.852 56.100 -0.019 0.000 1.153 35 R CB 0.433 30.718 30.300 -0.026 0.000 1.329 35 R HN 0.146 nan 8.270 nan 0.000 0.615 36 E N 2.469 122.659 120.200 -0.017 0.000 1.814 36 E HA 0.182 4.477 4.350 -0.092 0.000 0.264 36 E C 0.552 177.139 176.600 -0.022 0.000 1.179 36 E CA 0.152 56.541 56.400 -0.019 0.000 0.972 36 E CB 0.296 29.989 29.700 -0.013 0.000 1.077 36 E HN 0.296 nan 8.360 nan 0.000 0.417 37 M N -1.268 118.310 119.600 -0.037 0.000 2.721 37 M HA 0.652 5.076 4.480 -0.092 0.000 0.271 37 M C -1.460 174.791 176.300 -0.082 0.000 1.259 37 M CA -1.211 54.065 55.300 -0.040 0.000 0.835 37 M CB 1.611 34.193 32.600 -0.031 0.000 1.689 37 M HN -0.055 nan 8.290 nan 0.000 0.470 38 V N 1.948 121.810 119.914 -0.086 0.000 2.604 38 V HA 0.654 4.719 4.120 -0.092 0.000 0.305 38 V C -0.773 175.237 176.094 -0.139 0.000 1.043 38 V CA -0.529 61.667 62.300 -0.172 0.000 0.888 38 V CB 2.134 33.880 31.823 -0.129 0.000 0.995 38 V HN 0.749 nan 8.190 nan 0.000 0.429 39 I N 5.619 126.058 120.570 -0.218 0.000 2.465 39 I HA 0.601 4.716 4.170 -0.092 0.000 0.291 39 I C -0.474 175.536 176.117 -0.179 0.000 1.014 39 I CA -0.546 60.664 61.300 -0.149 0.000 1.093 39 I CB 1.834 39.748 38.000 -0.144 0.000 1.267 39 I HN 0.589 nan 8.210 nan 0.000 0.431 40 I N 2.301 122.817 120.570 -0.089 0.000 2.740 40 I HA 0.862 4.977 4.170 -0.092 0.000 0.303 40 I C -0.271 175.736 176.117 -0.184 0.000 1.044 40 I CA -0.368 60.845 61.300 -0.145 0.000 1.064 40 I CB 2.364 40.305 38.000 -0.098 0.000 1.249 40 I HN 0.607 nan 8.210 nan 0.000 0.433 41 T N 0.691 115.051 114.554 -0.324 0.000 2.901 41 T HA 0.725 5.019 4.350 -0.092 0.000 0.293 41 T C -0.997 173.392 174.700 -0.519 0.000 1.084 41 T CA -0.540 61.390 62.100 -0.284 0.000 1.008 41 T CB 1.716 70.498 68.868 -0.143 0.000 1.170 41 T HN 0.483 nan 8.240 nan 0.000 0.509 42 F N 0.533 120.524 119.950 0.068 0.000 2.598 42 F HA 0.516 4.986 4.527 -0.095 0.000 0.327 42 F C 1.695 177.527 175.800 0.053 0.000 1.057 42 F CA -1.395 56.656 58.000 0.084 0.000 0.957 42 F CB 2.102 41.171 39.000 0.115 0.000 1.278 42 F HN 0.799 nan 8.300 nan 0.000 0.484 43 K N -1.151 119.400 120.400 0.252 0.000 2.280 43 K HA -0.107 4.157 4.320 -0.092 0.000 0.202 43 K C 1.406 178.082 176.600 0.127 0.000 1.047 43 K CA 1.679 58.052 56.287 0.144 0.000 0.942 43 K CB -0.424 32.145 32.500 0.116 0.000 0.739 43 K HN 0.586 nan 8.250 nan 0.000 0.457 44 S N -0.041 115.756 115.700 0.163 0.000 2.474 44 S HA 0.071 4.485 4.470 -0.092 0.000 0.235 44 S C 1.662 176.317 174.600 0.091 0.000 0.997 44 S CA 0.524 58.794 58.200 0.116 0.000 0.949 44 S CB -0.324 62.952 63.200 0.126 0.000 0.766 44 S HN 0.685 nan 8.310 nan 0.000 0.517 45 G N 0.524 109.380 108.800 0.094 0.000 2.213 45 G HA2 -0.217 3.687 3.960 -0.092 0.000 0.226 45 G HA3 -0.217 3.687 3.960 -0.092 0.000 0.226 45 G C -0.258 174.638 174.900 -0.005 0.000 0.992 45 G CA -0.066 45.056 45.100 0.037 0.000 0.632 45 G HN 0.588 nan 8.290 nan 0.000 0.511 46 E N 1.202 121.413 120.200 0.018 0.000 2.360 46 E HA 0.499 4.794 4.350 -0.092 0.000 0.269 46 E C -0.295 176.166 176.600 -0.231 0.000 1.022 46 E CA 0.501 56.813 56.400 -0.147 0.000 0.887 46 E CB 0.837 30.509 29.700 -0.047 0.000 0.990 46 E HN 0.152 nan 8.360 nan 0.000 0.426 47 T N 3.186 117.358 114.554 -0.637 0.000 2.861 47 T HA 0.551 4.846 4.350 -0.092 0.000 0.287 47 T C -1.049 173.133 174.700 -0.862 0.000 1.003 47 T CA -0.632 61.159 62.100 -0.515 0.000 0.977 47 T CB 0.451 69.146 68.868 -0.289 0.000 0.996 47 T HN 0.219 nan 8.240 nan 0.000 0.448 48 F N 1.445 121.385 119.950 -0.016 0.000 2.599 48 F HA 0.573 5.043 4.527 -0.095 0.000 0.311 48 F C 0.034 175.828 175.800 -0.009 0.000 1.076 48 F CA -1.158 56.840 58.000 -0.003 0.000 0.937 48 F CB 2.017 41.039 39.000 0.036 0.000 1.282 48 F HN 0.480 nan 8.300 nan 0.000 0.460 49 Q N 0.190 120.107 119.800 0.196 0.000 2.399 49 Q HA 0.827 5.112 4.340 -0.092 0.000 0.276 49 Q C -1.830 174.249 176.000 0.131 0.000 1.098 49 Q CA -1.166 54.702 55.803 0.109 0.000 0.827 49 Q CB 2.504 31.281 28.738 0.066 0.000 1.386 49 Q HN 0.433 nan 8.270 nan 0.000 0.443 50 V N 2.008 121.974 119.914 0.085 0.000 2.383 50 V HA 0.173 4.238 4.120 -0.092 0.000 0.275 50 V C 0.039 176.176 176.094 0.071 0.000 1.036 50 V CA -0.491 61.863 62.300 0.090 0.000 0.889 50 V CB 0.872 32.730 31.823 0.059 0.000 0.985 50 V HN 0.772 nan 8.190 nan 0.000 0.459 51 E N 2.546 122.811 120.200 0.108 0.000 2.418 51 E HA 0.174 4.469 4.350 -0.092 0.000 0.261 51 E C -0.364 176.282 176.600 0.076 0.000 1.070 51 E CA -0.412 56.050 56.400 0.103 0.000 0.931 51 E CB 1.074 30.869 29.700 0.158 0.000 0.954 51 E HN 0.491 nan 8.360 nan 0.000 0.439 52 V N 4.492 124.444 119.914 0.062 0.000 2.617 52 V HA -0.015 4.049 4.120 -0.092 0.000 0.304 52 V C -1.948 174.208 176.094 0.104 0.000 1.040 52 V CA -0.937 61.392 62.300 0.048 0.000 1.149 52 V CB -0.016 31.825 31.823 0.030 0.000 0.914 52 V HN 0.613 nan 8.190 nan 0.000 0.487 53 P HA 0.458 nan 4.420 nan 0.000 0.269 53 P C 0.171 177.564 177.300 0.154 0.000 1.209 53 P CA 0.340 63.478 63.100 0.063 0.000 0.776 53 P CB 0.817 32.494 31.700 -0.038 0.000 0.876 54 G N -0.435 108.525 108.800 0.267 0.000 2.548 54 G HA2 0.336 4.240 3.960 -0.092 0.000 0.301 54 G HA3 0.336 4.240 3.960 -0.092 0.000 0.301 54 G C 0.539 175.466 174.900 0.046 0.000 1.349 54 G CA -0.067 45.096 45.100 0.105 0.000 0.792 54 G HN 0.345 nan 8.290 nan 0.000 0.481 55 S N -0.505 115.181 115.700 -0.024 0.000 2.507 55 S HA -0.151 4.263 4.470 -0.092 0.000 0.235 55 S C 1.872 176.415 174.600 -0.095 0.000 0.988 55 S CA 1.774 59.951 58.200 -0.039 0.000 0.944 55 S CB -0.112 63.066 63.200 -0.037 0.000 0.762 55 S HN 0.771 nan 8.310 nan 0.000 0.526 56 Q N 1.082 120.754 119.800 -0.213 0.000 2.378 56 Q HA -0.008 4.276 4.340 -0.092 0.000 0.205 56 Q C -0.262 175.535 176.000 -0.339 0.000 0.954 56 Q CA 0.769 56.384 55.803 -0.314 0.000 0.901 56 Q CB -0.734 27.742 28.738 -0.435 0.000 0.981 56 Q HN 0.762 nan 8.270 nan 0.000 0.483 57 H N 1.272 120.296 119.070 -0.077 0.000 2.511 57 H HA 0.431 4.996 4.556 0.015 0.000 0.346 57 H C 0.358 175.673 175.328 -0.022 0.000 1.128 57 H CA -0.550 55.466 56.048 -0.053 0.000 1.342 57 H CB 1.147 30.883 29.762 -0.043 0.000 1.470 57 H HN 0.281 nan 8.280 nan 0.000 0.546 58 I N -1.254 119.392 120.570 0.127 0.000 2.918 58 I HA 0.259 4.374 4.170 -0.092 0.000 0.316 58 I C 0.320 176.481 176.117 0.072 0.000 1.001 58 I CA -0.858 60.489 61.300 0.079 0.000 1.142 58 I CB 1.320 39.362 38.000 0.069 0.000 1.356 58 I HN 0.441 nan 8.210 nan 0.000 0.524 59 D N 1.440 121.870 120.400 0.050 0.000 2.144 59 D HA -0.162 4.423 4.640 -0.092 0.000 0.199 59 D C 2.261 178.582 176.300 0.035 0.000 0.984 59 D CA 2.035 56.058 54.000 0.037 0.000 0.834 59 D CB -0.103 40.714 40.800 0.029 0.000 0.955 59 D HN 0.771 nan 8.370 nan 0.000 0.465 60 S N -0.064 115.662 115.700 0.044 0.000 2.507 60 S HA -0.121 4.293 4.470 -0.092 0.000 0.235 60 S C 1.658 176.284 174.600 0.042 0.000 0.988 60 S CA 0.566 58.791 58.200 0.042 0.000 0.944 60 S CB -0.233 62.998 63.200 0.051 0.000 0.762 60 S HN 0.306 nan 8.310 nan 0.000 0.526 61 Q N 0.493 120.322 119.800 0.048 0.000 2.424 61 Q HA 0.175 4.459 4.340 -0.092 0.000 0.204 61 Q C 1.902 177.887 176.000 -0.026 0.000 0.933 61 Q CA 0.332 56.153 55.803 0.030 0.000 0.929 61 Q CB -0.059 28.718 28.738 0.066 0.000 1.037 61 Q HN 0.559 nan 8.270 nan 0.000 0.511 62 K N 1.366 121.755 120.400 -0.018 0.000 2.009 62 K HA -0.166 4.099 4.320 -0.092 0.000 0.210 62 K C 1.816 178.396 176.600 -0.033 0.000 1.049 62 K CA 1.365 57.629 56.287 -0.039 0.000 0.929 62 K CB 0.175 32.666 32.500 -0.015 0.000 0.714 62 K HN -0.010 nan 8.250 nan 0.000 0.440 63 K N -0.376 120.017 120.400 -0.011 0.000 2.097 63 K HA -0.100 4.165 4.320 -0.092 0.000 0.206 63 K C 2.056 178.653 176.600 -0.005 0.000 1.049 63 K CA 1.159 57.443 56.287 -0.005 0.000 0.933 63 K CB -0.063 32.439 32.500 0.004 0.000 0.717 63 K HN 0.170 nan 8.250 nan 0.000 0.442 64 A N 1.219 124.037 122.820 -0.003 0.000 1.969 64 A HA -0.096 4.168 4.320 -0.092 0.000 0.218 64 A C 2.046 179.626 177.584 -0.005 0.000 1.169 64 A CA 1.038 53.078 52.037 0.005 0.000 0.635 64 A CB -0.447 18.566 19.000 0.021 0.000 0.810 64 A HN 0.154 nan 8.150 nan 0.000 0.445 65 I N -0.196 120.352 120.570 -0.037 0.000 2.226 65 I HA -0.211 3.903 4.170 -0.092 0.000 0.245 65 I C 2.317 178.418 176.117 -0.027 0.000 1.100 65 I CA 1.196 62.462 61.300 -0.058 0.000 1.374 65 I CB -0.234 37.670 38.000 -0.160 0.000 1.057 65 I HN 0.257 nan 8.210 nan 0.000 0.413 66 E N 0.455 120.641 120.200 -0.023 0.000 2.106 66 E HA -0.215 4.080 4.350 -0.092 0.000 0.192 66 E C 2.138 178.743 176.600 0.010 0.000 0.984 66 E CA 0.841 57.238 56.400 -0.005 0.000 0.806 66 E CB -0.379 29.318 29.700 -0.006 0.000 0.750 66 E HN 0.448 nan 8.360 nan 0.000 0.458 67 R N 0.250 120.755 120.500 0.009 0.000 2.075 67 R HA -0.106 4.179 4.340 -0.092 0.000 0.232 67 R C 2.301 178.615 176.300 0.024 0.000 1.126 67 R CA 1.453 57.562 56.100 0.015 0.000 0.963 67 R CB -0.163 30.144 30.300 0.013 0.000 0.858 67 R HN 0.063 nan 8.270 nan 0.000 0.435 68 M N 1.294 120.909 119.600 0.025 0.000 2.117 68 M HA -0.136 4.289 4.480 -0.092 0.000 0.262 68 M C 1.659 177.992 176.300 0.055 0.000 1.065 68 M CA 1.834 57.156 55.300 0.036 0.000 1.114 68 M CB -0.024 32.598 32.600 0.036 0.000 1.361 68 M HN 0.003 nan 8.290 nan 0.000 0.408 69 K N -0.129 120.304 120.400 0.055 0.000 2.057 69 K HA -0.167 4.097 4.320 -0.092 0.000 0.207 69 K C 1.651 178.310 176.600 0.099 0.000 1.049 69 K CA 1.589 57.928 56.287 0.087 0.000 0.931 69 K CB -0.429 32.111 32.500 0.066 0.000 0.714 69 K HN 0.383 nan 8.250 nan 0.000 0.440 70 D N 0.220 120.656 120.400 0.060 0.000 2.104 70 D HA -0.139 4.445 4.640 -0.092 0.000 0.194 70 D C 1.901 178.222 176.300 0.035 0.000 0.994 70 D CA 1.427 55.452 54.000 0.042 0.000 0.830 70 D CB -0.529 40.286 40.800 0.025 0.000 0.959 70 D HN 0.130 nan 8.370 nan 0.000 0.452 71 T N 1.110 115.688 114.554 0.040 0.000 2.746 71 T HA -0.072 4.222 4.350 -0.092 0.000 0.267 71 T C 2.202 176.934 174.700 0.054 0.000 1.039 71 T CA 0.577 62.699 62.100 0.037 0.000 1.142 71 T CB -0.287 68.602 68.868 0.035 0.000 0.866 71 T HN 0.122 nan 8.240 nan 0.000 0.444 72 L N 0.486 121.765 121.223 0.092 0.000 2.083 72 L HA -0.088 4.197 4.340 -0.092 0.000 0.209 72 L C 2.844 179.771 176.870 0.095 0.000 1.083 72 L CA 1.352 56.275 54.840 0.139 0.000 0.752 72 L CB -0.537 41.644 42.059 0.204 0.000 0.899 72 L HN 0.187 nan 8.230 nan 0.000 0.433 73 R N 0.507 121.013 120.500 0.010 0.000 2.080 73 R HA -0.223 4.061 4.340 -0.092 0.000 0.236 73 R C 2.317 178.516 176.300 -0.168 0.000 1.137 73 R CA 1.920 57.823 56.100 -0.328 0.000 0.943 73 R CB -0.303 29.837 30.300 -0.267 0.000 0.846 73 R HN 0.202 nan 8.270 nan 0.000 0.431 74 I N 0.801 121.331 120.570 -0.067 0.000 2.439 74 I HA -0.166 3.949 4.170 -0.092 0.000 0.251 74 I C 1.689 177.790 176.117 -0.027 0.000 1.139 74 I CA 1.633 62.906 61.300 -0.046 0.000 1.438 74 I CB -0.199 37.784 38.000 -0.028 0.000 1.085 74 I HN 0.183 nan 8.210 nan 0.000 0.427 75 T N -0.218 114.340 114.554 0.006 0.000 2.746 75 T HA -0.256 4.038 4.350 -0.092 0.000 0.267 75 T C 1.716 176.427 174.700 0.018 0.000 1.039 75 T CA 2.046 64.161 62.100 0.025 0.000 1.142 75 T CB -0.596 68.311 68.868 0.065 0.000 0.866 75 T HN 0.494 nan 8.240 nan 0.000 0.444 76 Y N 1.865 122.125 120.300 -0.067 0.000 2.097 76 Y HA -0.128 4.366 4.550 -0.093 0.000 0.282 76 Y C 2.024 177.873 175.900 -0.086 0.000 1.152 76 Y CA 1.285 59.338 58.100 -0.079 0.000 1.136 76 Y CB -0.612 37.764 38.460 -0.141 0.000 0.975 76 Y HN 0.116 nan 8.280 nan 0.000 0.498 77 L N -0.286 120.826 121.223 -0.186 0.000 2.131 77 L HA -0.188 4.097 4.340 -0.092 0.000 0.210 77 L C 2.177 178.918 176.870 -0.216 0.000 1.092 77 L CA 1.897 56.605 54.840 -0.221 0.000 0.759 77 L CB -0.868 41.141 42.059 -0.082 0.000 0.903 77 L HN 0.442 nan 8.230 nan 0.000 0.435 78 T N -4.587 109.873 114.554 -0.157 0.000 3.086 78 T HA 0.096 4.391 4.350 -0.092 0.000 0.250 78 T C 0.605 175.236 174.700 -0.115 0.000 1.074 78 T CA -0.247 61.786 62.100 -0.111 0.000 0.988 78 T CB -0.030 68.799 68.868 -0.064 0.000 0.988 78 T HN 0.356 nan 8.240 nan 0.000 0.530 79 E N 0.776 120.871 120.200 -0.175 0.000 2.476 79 E HA -0.148 4.146 4.350 -0.092 0.000 0.251 79 E C -0.708 175.861 176.600 -0.051 0.000 1.130 79 E CA 0.407 56.726 56.400 -0.135 0.000 0.736 79 E CB -2.170 27.456 29.700 -0.123 0.000 1.298 79 E HN 0.510 nan 8.360 nan 0.000 0.400 80 T N 0.967 115.502 114.554 -0.030 0.000 2.884 80 T HA 0.144 4.438 4.350 -0.092 0.000 0.298 80 T C 0.382 175.105 174.700 0.039 0.000 0.998 80 T CA -0.256 61.846 62.100 0.003 0.000 1.124 80 T CB 1.090 69.960 68.868 0.003 0.000 0.931 80 T HN 0.109 nan 8.240 nan 0.000 0.531 81 K N 3.610 124.031 120.400 0.035 0.000 2.322 81 K HA 0.280 4.544 4.320 -0.092 0.000 0.283 81 K C -0.342 176.287 176.600 0.049 0.000 1.042 81 K CA -0.320 55.997 56.287 0.050 0.000 0.958 81 K CB 0.342 32.858 32.500 0.026 0.000 0.984 81 K HN 0.536 nan 8.250 nan 0.000 0.473 82 I N 3.977 124.588 120.570 0.069 0.000 2.365 82 I HA -0.021 4.094 4.170 -0.092 0.000 0.291 82 I C 1.027 177.125 176.117 -0.032 0.000 1.004 82 I CA -0.323 60.997 61.300 0.033 0.000 1.311 82 I CB 1.392 39.443 38.000 0.085 0.000 1.401 82 I HN 0.816 nan 8.210 nan 0.000 0.491 83 D N 5.635 126.012 120.400 -0.038 0.000 2.178 83 D HA 0.052 4.637 4.640 -0.092 0.000 0.217 83 D C 0.259 176.509 176.300 -0.083 0.000 0.992 83 D CA 1.502 55.470 54.000 -0.053 0.000 0.895 83 D CB 0.482 41.260 40.800 -0.037 0.000 1.031 83 D HN 0.399 nan 8.370 nan 0.000 0.453 84 K N -0.566 119.785 120.400 -0.082 0.000 2.395 84 K HA 0.610 4.875 4.320 -0.092 0.000 0.247 84 K C -0.940 175.584 176.600 -0.127 0.000 0.973 84 K CA -0.706 55.521 56.287 -0.100 0.000 0.828 84 K CB 2.697 35.151 32.500 -0.077 0.000 1.272 84 K HN 0.027 nan 8.250 nan 0.000 0.439 85 L N 1.190 122.314 121.223 -0.164 0.000 2.362 85 L HA 0.448 4.732 4.340 -0.092 0.000 0.275 85 L C -0.820 175.948 176.870 -0.171 0.000 0.998 85 L CA -1.047 53.660 54.840 -0.221 0.000 0.820 85 L CB 1.940 43.728 42.059 -0.451 0.000 1.270 85 L HN 0.692 nan 8.230 nan 0.000 0.415 86 c N 5.196 123.682 118.600 -0.191 0.000 2.285 86 c HA 0.734 5.249 4.570 -0.092 0.000 0.335 86 c C 0.148 174.064 174.090 -0.289 0.000 1.267 86 c CA -0.438 55.761 56.329 -0.218 0.000 1.762 86 c CB -0.074 42.283 42.510 -0.255 0.000 2.365 86 c HN 0.601 nan 8.230 nan 0.000 0.527 87 V N 4.914 124.706 119.914 -0.203 0.000 2.914 87 V HA 0.688 4.753 4.120 -0.092 0.000 0.314 87 V C -0.775 175.244 176.094 -0.125 0.000 1.084 87 V CA -0.890 61.333 62.300 -0.129 0.000 0.963 87 V CB 1.651 33.539 31.823 0.108 0.000 1.025 87 V HN 0.916 nan 8.190 nan 0.000 0.432 88 W N 3.630 124.978 121.300 0.079 0.000 2.311 88 W HA 0.326 4.924 4.660 -0.103 0.000 0.310 88 W C 0.570 177.155 176.519 0.110 0.000 1.274 88 W CA -0.077 57.314 57.345 0.078 0.000 1.215 88 W CB 1.243 30.730 29.460 0.045 0.000 1.227 88 W HN 1.021 nan 8.180 nan 0.000 0.523 89 N N 1.171 120.058 118.700 0.311 0.000 2.270 89 N HA -0.141 4.543 4.740 -0.092 0.000 0.198 89 N C 0.311 175.928 175.510 0.179 0.000 1.117 89 N CA 0.078 53.268 53.050 0.233 0.000 0.845 89 N CB -0.427 38.181 38.487 0.201 0.000 0.980 89 N HN 0.264 nan 8.380 nan 0.000 0.486 90 N N 0.243 119.054 118.700 0.185 0.000 2.279 90 N HA 0.066 4.751 4.740 -0.092 0.000 0.226 90 N C -0.661 174.895 175.510 0.077 0.000 1.126 90 N CA -0.065 53.051 53.050 0.109 0.000 0.846 90 N CB 0.324 38.862 38.487 0.085 0.000 1.050 90 N HN -0.027 nan 8.380 nan 0.000 0.502 91 K N -0.225 120.237 120.400 0.103 0.000 2.477 91 K HA 0.457 4.721 4.320 -0.092 0.000 0.255 91 K C -0.998 175.646 176.600 0.072 0.000 0.952 91 K CA -0.385 55.946 56.287 0.074 0.000 0.826 91 K CB 1.952 34.503 32.500 0.084 0.000 1.331 91 K HN -0.081 nan 8.250 nan 0.000 0.437 92 T N 3.206 117.784 114.554 0.039 0.000 2.840 92 T HA 0.403 4.697 4.350 -0.092 0.000 0.287 92 T C -2.341 172.360 174.700 0.001 0.000 0.991 92 T CA -1.293 60.816 62.100 0.016 0.000 0.964 92 T CB 1.525 70.395 68.868 0.004 0.000 0.954 92 T HN 0.321 nan 8.240 nan 0.000 0.438 93 P HA 0.149 nan 4.420 nan 0.000 0.271 93 P C 0.040 177.365 177.300 0.043 0.000 1.233 93 P CA -0.453 62.624 63.100 -0.038 0.000 0.789 93 P CB 0.467 32.112 31.700 -0.091 0.000 0.951 94 N N -0.531 118.200 118.700 0.052 0.000 2.395 94 N HA 0.078 4.763 4.740 -0.092 0.000 0.246 94 N C 0.091 175.784 175.510 0.305 0.000 1.246 94 N CA 0.235 53.416 53.050 0.218 0.000 0.879 94 N CB 0.213 38.878 38.487 0.296 0.000 1.098 94 N HN 0.334 nan 8.380 nan 0.000 0.444 95 S N 1.948 117.845 115.700 0.329 0.000 2.462 95 S HA 0.356 4.771 4.470 -0.092 0.000 0.294 95 S C -0.172 174.641 174.600 0.356 0.000 1.144 95 S CA -0.843 57.571 58.200 0.356 0.000 1.088 95 S CB 0.311 63.744 63.200 0.389 0.000 1.009 95 S HN 0.316 nan 8.310 nan 0.000 0.484 96 I N 4.801 125.519 120.570 0.246 0.000 2.471 96 I HA 0.232 4.347 4.170 -0.092 0.000 0.286 96 I C 1.169 177.322 176.117 0.060 0.000 1.079 96 I CA -0.276 61.068 61.300 0.073 0.000 1.398 96 I CB 1.164 39.192 38.000 0.046 0.000 1.403 96 I HN 0.857 nan 8.210 nan 0.000 0.530 97 A N 5.419 128.051 122.820 -0.314 0.000 1.973 97 A HA 0.694 4.958 4.320 -0.092 0.000 0.210 97 A C 0.866 178.280 177.584 -0.283 0.000 1.200 97 A CA 0.779 52.475 52.037 -0.568 0.000 0.707 97 A CB 0.243 18.387 19.000 -1.427 0.000 0.862 97 A HN 0.761 nan 8.150 nan 0.000 0.461 98 A N -1.237 121.439 122.820 -0.239 0.000 2.612 98 A HA 0.689 4.954 4.320 -0.092 0.000 0.293 98 A C -1.330 176.182 177.584 -0.121 0.000 1.075 98 A CA -0.242 51.706 52.037 -0.148 0.000 0.680 98 A CB 0.685 19.596 19.000 -0.148 0.000 1.279 98 A HN 0.686 nan 8.150 nan 0.000 0.411 99 I N 0.780 121.304 120.570 -0.076 0.000 2.769 99 I HA 0.701 4.816 4.170 -0.092 0.000 0.298 99 I C -0.432 175.660 176.117 -0.043 0.000 1.128 99 I CA -0.284 60.980 61.300 -0.060 0.000 1.031 99 I CB 2.317 40.303 38.000 -0.023 0.000 1.235 99 I HN 0.954 nan 8.210 nan 0.000 0.423 100 S N 6.986 122.661 115.700 -0.042 0.000 2.536 100 S HA 0.765 5.180 4.470 -0.092 0.000 0.287 100 S C -0.932 173.657 174.600 -0.019 0.000 1.101 100 S CA -0.871 57.312 58.200 -0.029 0.000 0.950 100 S CB 1.920 65.100 63.200 -0.034 0.000 1.056 100 S HN 0.606 nan 8.310 nan 0.000 0.481 101 M N 2.278 121.873 119.600 -0.009 0.000 2.464 101 M HA 0.606 5.031 4.480 -0.092 0.000 0.308 101 M C -0.751 175.546 176.300 -0.005 0.000 1.127 101 M CA -0.444 54.855 55.300 -0.001 0.000 0.913 101 M CB 2.530 35.135 32.600 0.010 0.000 1.689 101 M HN 0.859 nan 8.290 nan 0.000 0.445 102 K N 1.797 122.194 120.400 -0.005 0.000 2.569 102 K HA 0.370 4.634 4.320 -0.092 0.000 0.259 102 K C -1.513 175.085 176.600 -0.004 0.000 0.932 102 K CA -0.699 55.584 56.287 -0.006 0.000 0.833 102 K CB 1.760 34.254 32.500 -0.011 0.000 1.340 102 K HN 0.655 nan 8.250 nan 0.000 0.429 103 N N 0.000 118.698 118.700 -0.003 0.000 1.763 103 N HA 0.000 4.685 4.740 -0.092 0.000 0.220 103 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667