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 2aib_1_B DATA FIRST_RESID 1 DATA SEQUENCE TAcTATQQTA AYKTLVSILS ESSFSQcSKD SGYSMLTATA LPTNAQYKLM DATA SEQUENCE cASTAcNTMI KKIVALNPPD cDLTVPTSGL VLDVYTYANG FSSKcASL 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 0.000 174.714 174.700 0.024 0.000 1.109 1 T CA 0.000 62.112 62.100 0.019 0.000 1.349 1 T CB 0.000 68.873 68.868 0.008 0.000 0.612 2 A N 1.372 124.205 122.820 0.021 0.000 2.498 2 A HA 0.475 4.795 4.320 -0.001 0.000 0.239 2 A C 0.865 178.453 177.584 0.008 0.000 1.068 2 A CA -0.252 51.798 52.037 0.022 0.000 0.766 2 A CB -0.257 18.754 19.000 0.019 0.000 1.003 2 A HN 1.068 nan 8.150 nan 0.000 0.497 3 c N 2.336 120.940 118.600 0.005 0.000 2.611 3 c HA 0.366 4.936 4.570 -0.001 0.000 0.416 3 c C 1.731 175.802 174.090 -0.032 0.000 1.366 3 c CA 0.253 56.570 56.329 -0.019 0.000 1.761 3 c CB -1.042 41.448 42.510 -0.032 0.000 2.619 3 c HN 0.986 nan 8.230 nan 0.000 0.606 4 T N 0.897 115.427 114.554 -0.040 0.000 2.766 4 T HA 0.367 4.717 4.350 -0.001 0.000 0.295 4 T C 1.161 175.822 174.700 -0.065 0.000 1.024 4 T CA -0.018 62.057 62.100 -0.042 0.000 1.018 4 T CB 0.794 69.639 68.868 -0.037 0.000 1.002 4 T HN 0.818 nan 8.240 nan 0.000 0.532 5 A N 1.081 123.867 122.820 -0.057 0.000 1.933 5 A HA -0.024 4.296 4.320 -0.001 0.000 0.218 5 A C 2.506 180.035 177.584 -0.091 0.000 1.175 5 A CA 2.064 54.056 52.037 -0.075 0.000 0.628 5 A CB -1.717 17.255 19.000 -0.047 0.000 0.814 5 A HN 0.932 nan 8.150 nan 0.000 0.444 6 T N -0.051 114.462 114.554 -0.068 0.000 2.746 6 T HA -0.169 4.180 4.350 -0.001 0.000 0.267 6 T C 2.063 176.713 174.700 -0.084 0.000 1.039 6 T CA 1.743 63.804 62.100 -0.065 0.000 1.142 6 T CB -0.242 68.599 68.868 -0.045 0.000 0.866 6 T HN 0.638 nan 8.240 nan 0.000 0.444 7 Q N 0.551 120.300 119.800 -0.085 0.000 2.119 7 Q HA -0.137 4.202 4.340 -0.001 0.000 0.201 7 Q C 2.496 178.406 176.000 -0.150 0.000 0.972 7 Q CA 1.189 56.938 55.803 -0.091 0.000 0.847 7 Q CB -0.163 28.533 28.738 -0.070 0.000 0.903 7 Q HN 0.580 nan 8.270 nan 0.000 0.433 8 Q N 0.076 119.745 119.800 -0.218 0.000 2.061 8 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 8 Q C 2.099 177.739 176.000 -0.599 0.000 0.984 8 Q CA 1.854 57.386 55.803 -0.451 0.000 0.846 8 Q CB -0.160 28.309 28.738 -0.448 0.000 0.902 8 Q HN 0.272 nan 8.270 nan 0.000 0.421 9 T N -0.420 113.926 114.554 -0.346 0.000 2.746 9 T HA -0.120 4.229 4.350 -0.001 0.000 0.267 9 T C 1.674 176.306 174.700 -0.113 0.000 1.039 9 T CA 1.560 63.535 62.100 -0.208 0.000 1.142 9 T CB -0.359 68.451 68.868 -0.097 0.000 0.866 9 T HN 0.479 nan 8.240 nan 0.000 0.444 10 A N 0.843 123.605 122.820 -0.096 0.000 1.933 10 A HA 0.238 4.558 4.320 -0.001 0.000 0.218 10 A C 2.675 180.247 177.584 -0.020 0.000 1.175 10 A CA 1.984 53.995 52.037 -0.043 0.000 0.628 10 A CB -1.176 17.800 19.000 -0.040 0.000 0.814 10 A HN 0.646 nan 8.150 nan 0.000 0.444 11 A N -1.110 121.679 122.820 -0.051 0.000 1.873 11 A HA -0.036 4.284 4.320 -0.001 0.000 0.215 11 A C 2.090 179.760 177.584 0.143 0.000 1.186 11 A CA 1.501 53.553 52.037 0.025 0.000 0.616 11 A CB -0.770 18.232 19.000 0.004 0.000 0.823 11 A HN 0.526 nan 8.150 nan 0.000 0.442 12 Y N 0.546 120.844 120.300 -0.004 0.000 2.181 12 Y HA -0.144 4.406 4.550 -0.000 0.000 0.288 12 Y C 2.288 178.176 175.900 -0.020 0.000 1.146 12 Y CA 1.094 59.186 58.100 -0.013 0.000 1.164 12 Y CB -0.793 37.661 38.460 -0.011 0.000 0.982 12 Y HN 0.341 nan 8.280 nan 0.000 0.515 13 K N -0.490 119.997 120.400 0.145 0.000 2.097 13 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 13 K C 2.107 178.732 176.600 0.041 0.000 1.049 13 K CA 1.971 58.298 56.287 0.068 0.000 0.933 13 K CB -0.381 32.144 32.500 0.041 0.000 0.717 13 K HN 0.483 nan 8.250 nan 0.000 0.442 14 T N -0.787 113.792 114.554 0.043 0.000 2.894 14 T HA 0.023 4.373 4.350 -0.001 0.000 0.258 14 T C 1.942 176.649 174.700 0.012 0.000 1.043 14 T CA 0.385 62.499 62.100 0.024 0.000 1.141 14 T CB -0.224 68.659 68.868 0.025 0.000 0.873 14 T HN 0.052 nan 8.240 nan 0.000 0.449 15 L N 1.033 122.274 121.223 0.030 0.000 2.395 15 L HA 0.164 4.504 4.340 -0.001 0.000 0.218 15 L C 2.790 179.617 176.870 -0.072 0.000 1.130 15 L CA 0.259 55.095 54.840 -0.007 0.000 0.826 15 L CB -0.414 41.667 42.059 0.037 0.000 0.941 15 L HN 0.196 nan 8.230 nan 0.000 0.451 16 V N 0.061 119.943 119.914 -0.054 0.000 2.568 16 V HA -0.294 3.825 4.120 -0.001 0.000 0.253 16 V C 2.622 178.641 176.094 -0.126 0.000 1.072 16 V CA 2.127 64.367 62.300 -0.100 0.000 1.084 16 V CB -0.180 31.607 31.823 -0.059 0.000 0.676 16 V HN 0.725 nan 8.190 nan 0.000 0.469 17 S N -0.058 115.586 115.700 -0.094 0.000 2.402 17 S HA -0.252 4.217 4.470 -0.001 0.000 0.233 17 S C 1.920 176.430 174.600 -0.149 0.000 1.030 17 S CA 1.881 60.025 58.200 -0.093 0.000 1.003 17 S CB -0.811 62.355 63.200 -0.057 0.000 0.813 17 S HN 0.547 nan 8.310 nan 0.000 0.477 18 I N 1.885 122.320 120.570 -0.225 0.000 2.454 18 I HA -0.033 4.136 4.170 -0.001 0.000 0.254 18 I C 2.058 177.823 176.117 -0.586 0.000 1.156 18 I CA 0.856 61.942 61.300 -0.357 0.000 1.433 18 I CB -0.360 37.398 38.000 -0.403 0.000 1.082 18 I HN 0.337 nan 8.210 nan 0.000 0.432 19 L N -0.835 120.067 121.223 -0.535 0.000 2.191 19 L HA -0.167 4.173 4.340 -0.001 0.000 0.212 19 L C 2.004 178.792 176.870 -0.138 0.000 1.103 19 L CA 1.052 55.627 54.840 -0.442 0.000 0.769 19 L CB -0.693 41.226 42.059 -0.234 0.000 0.908 19 L HN 0.134 nan 8.230 nan 0.000 0.438 20 S N -1.538 114.097 115.700 -0.108 0.000 2.575 20 S HA 0.064 4.534 4.470 -0.001 0.000 0.215 20 S C 0.523 175.124 174.600 0.002 0.000 0.966 20 S CA -0.036 58.146 58.200 -0.030 0.000 0.911 20 S CB -0.005 63.175 63.200 -0.034 0.000 0.780 20 S HN 0.253 nan 8.310 nan 0.000 0.514 21 E N 1.976 122.181 120.200 0.008 0.000 2.289 21 E HA 0.146 4.495 4.350 -0.001 0.000 0.278 21 E C 1.021 177.683 176.600 0.103 0.000 1.032 21 E CA -0.085 56.345 56.400 0.050 0.000 0.854 21 E CB 1.309 31.038 29.700 0.048 0.000 1.046 21 E HN 0.338 nan 8.360 nan 0.000 0.409 22 S N 2.045 117.785 115.700 0.067 0.000 2.383 22 S HA -0.232 4.237 4.470 -0.001 0.000 0.229 22 S C 1.878 176.520 174.600 0.070 0.000 1.030 22 S CA 1.600 59.837 58.200 0.061 0.000 1.002 22 S CB -0.293 62.929 63.200 0.036 0.000 0.829 22 S HN 0.504 nan 8.310 nan 0.000 0.467 23 S N 1.304 117.048 115.700 0.074 0.000 2.399 23 S HA -0.091 4.379 4.470 -0.001 0.000 0.231 23 S C 1.565 176.220 174.600 0.092 0.000 1.022 23 S CA 0.889 59.127 58.200 0.063 0.000 0.983 23 S CB -1.019 62.212 63.200 0.051 0.000 0.803 23 S HN 0.522 nan 8.310 nan 0.000 0.480 24 F N 2.680 122.618 119.950 -0.020 0.000 2.075 24 F HA -0.047 4.480 4.527 -0.000 0.000 0.297 24 F C 2.812 178.602 175.800 -0.018 0.000 1.113 24 F CA 1.543 59.530 58.000 -0.022 0.000 1.218 24 F CB -0.925 38.062 39.000 -0.023 0.000 0.984 24 F HN 0.326 nan 8.300 nan 0.000 0.472 25 S N -0.490 115.235 115.700 0.042 0.000 2.356 25 S HA -0.284 4.186 4.470 -0.001 0.000 0.223 25 S C 2.085 176.628 174.600 -0.095 0.000 1.032 25 S CA 1.608 59.771 58.200 -0.062 0.000 1.005 25 S CB -0.565 62.658 63.200 0.038 0.000 0.867 25 S HN 0.581 nan 8.310 nan 0.000 0.449 26 Q N 0.449 120.223 119.800 -0.043 0.000 2.167 26 Q HA -0.040 4.299 4.340 -0.001 0.000 0.202 26 Q C 2.358 178.324 176.000 -0.057 0.000 0.970 26 Q CA 1.727 57.508 55.803 -0.037 0.000 0.855 26 Q CB -1.133 27.600 28.738 -0.008 0.000 0.911 26 Q HN 0.683 nan 8.270 nan 0.000 0.438 27 c N -0.757 117.794 118.600 -0.081 0.000 2.429 27 c HA -0.091 4.479 4.570 -0.001 0.000 0.277 27 c C 2.686 176.716 174.090 -0.099 0.000 1.262 27 c CA 1.435 57.715 56.329 -0.080 0.000 1.733 27 c CB -1.113 41.341 42.510 -0.093 0.000 2.010 27 c HN 0.589 nan 8.230 nan 0.000 0.483 28 S N 0.206 115.796 115.700 -0.184 0.000 2.382 28 S HA -0.138 4.331 4.470 -0.001 0.000 0.228 28 S C 1.840 176.382 174.600 -0.095 0.000 1.027 28 S CA 1.435 59.535 58.200 -0.166 0.000 0.991 28 S CB -0.260 62.773 63.200 -0.277 0.000 0.823 28 S HN 0.701 nan 8.310 nan 0.000 0.469 29 K N 0.936 121.286 120.400 -0.084 0.000 2.057 29 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 29 K C 1.533 178.115 176.600 -0.030 0.000 1.049 29 K CA 1.437 57.694 56.287 -0.050 0.000 0.931 29 K CB -0.181 32.294 32.500 -0.041 0.000 0.714 29 K HN 0.212 nan 8.250 nan 0.000 0.440 30 D N 0.025 120.410 120.400 -0.025 0.000 2.183 30 D HA -0.090 4.550 4.640 -0.001 0.000 0.203 30 D C 1.943 178.244 176.300 0.001 0.000 0.969 30 D CA 1.445 55.441 54.000 -0.007 0.000 0.842 30 D CB 0.049 40.850 40.800 0.002 0.000 0.957 30 D HN 0.215 nan 8.370 nan 0.000 0.484 31 S N -1.550 114.151 115.700 0.001 0.000 2.502 31 S HA 0.291 4.761 4.470 -0.001 0.000 0.215 31 S C 1.811 176.425 174.600 0.023 0.000 1.009 31 S CA 0.624 58.833 58.200 0.015 0.000 0.908 31 S CB 0.724 63.937 63.200 0.022 0.000 0.801 31 S HN 0.241 nan 8.310 nan 0.000 0.505 32 G N 0.648 109.453 108.800 0.009 0.000 2.155 32 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.257 32 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.257 32 G C -0.203 174.713 174.900 0.027 0.000 0.983 32 G CA 0.547 45.648 45.100 0.003 0.000 0.676 32 G HN 0.740 nan 8.290 nan 0.000 0.528 33 Y N 1.507 121.743 120.300 -0.107 0.000 2.367 33 Y HA 0.604 5.154 4.550 -0.001 0.000 0.342 33 Y C 0.487 176.300 175.900 -0.144 0.000 0.979 33 Y CA -0.747 57.278 58.100 -0.124 0.000 1.161 33 Y CB 1.483 39.853 38.460 -0.149 0.000 1.155 33 Y HN 0.188 nan 8.280 nan 0.000 0.503 34 S N 6.857 122.232 115.700 -0.542 0.000 2.473 34 S HA 0.171 4.641 4.470 -0.001 0.000 0.312 34 S C 0.927 175.181 174.600 -0.577 0.000 1.087 34 S CA -0.664 57.274 58.200 -0.437 0.000 1.077 34 S CB 0.020 63.049 63.200 -0.285 0.000 1.065 34 S HN 0.949 nan 8.310 nan 0.000 0.510 35 M N 4.477 123.797 119.600 -0.466 0.000 2.149 35 M HA 0.004 4.484 4.480 -0.001 0.000 0.261 35 M C 1.606 177.828 176.300 -0.131 0.000 1.064 35 M CA 1.755 56.885 55.300 -0.284 0.000 1.102 35 M CB -0.356 32.223 32.600 -0.035 0.000 1.369 35 M HN 0.630 nan 8.290 nan 0.000 0.408 36 L N -1.236 119.945 121.223 -0.070 0.000 2.313 36 L HA -0.059 4.281 4.340 -0.001 0.000 0.214 36 L C 1.962 178.788 176.870 -0.073 0.000 1.119 36 L CA 1.375 56.212 54.840 -0.006 0.000 0.809 36 L CB -0.770 41.318 42.059 0.048 0.000 0.933 36 L HN 0.459 nan 8.230 nan 0.000 0.449 37 T N -4.051 110.422 114.554 -0.135 0.000 3.010 37 T HA 0.356 4.706 4.350 -0.001 0.000 0.257 37 T C 0.807 175.417 174.700 -0.149 0.000 1.020 37 T CA 0.088 62.115 62.100 -0.120 0.000 0.938 37 T CB 0.186 68.990 68.868 -0.107 0.000 1.049 37 T HN 0.101 nan 8.240 nan 0.000 0.522 38 A N 2.308 124.982 122.820 -0.244 0.000 2.511 38 A HA 0.469 4.789 4.320 -0.001 0.000 0.242 38 A C 1.403 178.932 177.584 -0.093 0.000 1.069 38 A CA 0.307 52.197 52.037 -0.245 0.000 0.763 38 A CB 0.041 18.704 19.000 -0.561 0.000 1.001 38 A HN 0.547 nan 8.150 nan 0.000 0.498 39 T N -0.923 113.606 114.554 -0.042 0.000 3.054 39 T HA 0.569 4.919 4.350 -0.001 0.000 0.255 39 T C 0.363 175.077 174.700 0.023 0.000 1.035 39 T CA 0.484 62.580 62.100 -0.007 0.000 0.941 39 T CB -0.111 68.752 68.868 -0.009 0.000 1.026 39 T HN 1.402 nan 8.240 nan 0.000 0.533 40 A N 0.876 123.729 122.820 0.054 0.000 2.479 40 A HA 0.783 5.103 4.320 -0.001 0.000 0.296 40 A C -0.380 177.285 177.584 0.136 0.000 1.121 40 A CA -1.020 51.062 52.037 0.075 0.000 0.743 40 A CB 1.027 20.067 19.000 0.067 0.000 1.323 40 A HN 0.360 nan 8.150 nan 0.000 0.415 41 L N 0.935 122.191 121.223 0.054 0.000 2.479 41 L HA 0.203 4.543 4.340 -0.001 0.000 0.270 41 L C -1.912 174.858 176.870 -0.166 0.000 1.236 41 L CA -1.307 53.506 54.840 -0.044 0.000 0.823 41 L CB 0.003 42.038 42.059 -0.042 0.000 1.098 41 L HN 0.435 nan 8.230 nan 0.000 0.500 42 P HA 0.017 nan 4.420 nan 0.000 0.267 42 P C -0.431 176.651 177.300 -0.363 0.000 1.200 42 P CA -0.231 62.345 63.100 -0.873 0.000 0.772 42 P CB 0.396 31.134 31.700 -1.603 0.000 0.855 43 T N -1.106 113.348 114.554 -0.167 0.000 2.726 43 T HA 0.080 4.429 4.350 -0.001 0.000 0.294 43 T C 1.317 176.061 174.700 0.072 0.000 1.013 43 T CA -0.353 61.742 62.100 -0.008 0.000 0.996 43 T CB 0.250 69.124 68.868 0.010 0.000 1.016 43 T HN 0.278 nan 8.240 nan 0.000 0.529 44 N N 0.394 119.165 118.700 0.119 0.000 2.104 44 N HA -0.175 4.565 4.740 -0.001 0.000 0.190 44 N C 2.175 177.744 175.510 0.098 0.000 1.024 44 N CA 1.502 54.635 53.050 0.139 0.000 0.853 44 N CB -0.518 38.012 38.487 0.072 0.000 1.008 44 N HN 0.801 nan 8.380 nan 0.000 0.424 45 A N 1.098 123.947 122.820 0.049 0.000 1.902 45 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 45 A C 2.116 179.712 177.584 0.020 0.000 1.181 45 A CA 1.218 53.274 52.037 0.031 0.000 0.623 45 A CB -0.533 18.478 19.000 0.020 0.000 0.818 45 A HN 0.386 nan 8.150 nan 0.000 0.443 46 Q N -1.767 118.022 119.800 -0.019 0.000 2.119 46 Q HA -0.169 4.170 4.340 -0.001 0.000 0.201 46 Q C 1.860 177.806 176.000 -0.090 0.000 0.972 46 Q CA 1.717 57.472 55.803 -0.079 0.000 0.847 46 Q CB -0.310 28.326 28.738 -0.170 0.000 0.903 46 Q HN 0.855 nan 8.270 nan 0.000 0.433 47 Y N 0.855 121.122 120.300 -0.056 0.000 2.224 47 Y HA -0.241 4.308 4.550 -0.000 0.000 0.289 47 Y C 2.484 178.363 175.900 -0.035 0.000 1.146 47 Y CA 1.223 59.296 58.100 -0.046 0.000 1.182 47 Y CB 0.097 38.515 38.460 -0.069 0.000 0.983 47 Y HN 0.024 nan 8.280 nan 0.000 0.524 48 K N 0.636 121.111 120.400 0.125 0.000 2.063 48 K HA -0.203 4.117 4.320 -0.001 0.000 0.208 48 K C 1.775 178.408 176.600 0.056 0.000 1.048 48 K CA 1.524 57.847 56.287 0.061 0.000 0.928 48 K CB -0.328 32.195 32.500 0.038 0.000 0.713 48 K HN 0.314 nan 8.250 nan 0.000 0.442 49 L N 0.348 121.602 121.223 0.051 0.000 2.056 49 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 49 L C 2.786 179.702 176.870 0.075 0.000 1.078 49 L CA 1.225 56.093 54.840 0.046 0.000 0.749 49 L CB -0.323 41.752 42.059 0.028 0.000 0.901 49 L HN 0.324 nan 8.230 nan 0.000 0.433 50 M N -0.771 118.891 119.600 0.104 0.000 2.086 50 M HA -0.260 4.220 4.480 -0.001 0.000 0.261 50 M C 2.426 178.907 176.300 0.302 0.000 1.067 50 M CA 1.823 57.239 55.300 0.194 0.000 1.116 50 M CB -0.185 32.557 32.600 0.237 0.000 1.348 50 M HN 0.368 nan 8.290 nan 0.000 0.407 51 c N 0.117 118.848 118.600 0.218 0.000 2.422 51 c HA -0.031 4.539 4.570 -0.001 0.000 0.279 51 c C 2.619 176.768 174.090 0.099 0.000 1.305 51 c CA 1.043 57.428 56.329 0.094 0.000 1.757 51 c CB -1.483 40.973 42.510 -0.090 0.000 1.962 51 c HN 0.692 nan 8.230 nan 0.000 0.499 52 A N -0.558 122.311 122.820 0.082 0.000 2.275 52 A HA 0.229 4.548 4.320 -0.001 0.000 0.212 52 A C 1.105 178.729 177.584 0.067 0.000 1.201 52 A CA 0.437 52.510 52.037 0.059 0.000 0.843 52 A CB -0.149 18.873 19.000 0.036 0.000 0.873 52 A HN 0.441 nan 8.150 nan 0.000 0.492 53 S N 0.272 116.027 115.700 0.091 0.000 2.438 53 S HA 0.300 4.769 4.470 -0.001 0.000 0.293 53 S C 1.507 176.150 174.600 0.072 0.000 1.141 53 S CA 0.237 58.479 58.200 0.069 0.000 1.080 53 S CB 0.694 63.932 63.200 0.063 0.000 0.978 53 S HN 0.567 nan 8.310 nan 0.000 0.479 54 T N 3.553 118.138 114.554 0.051 0.000 2.788 54 T HA -0.082 4.267 4.350 -0.001 0.000 0.268 54 T C 1.992 176.715 174.700 0.037 0.000 1.044 54 T CA 1.157 63.285 62.100 0.047 0.000 1.139 54 T CB -0.709 68.179 68.868 0.034 0.000 0.867 54 T HN 0.730 nan 8.240 nan 0.000 0.454 55 A N 0.850 123.687 122.820 0.028 0.000 1.877 55 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 55 A C 2.797 180.386 177.584 0.007 0.000 1.186 55 A CA 1.594 53.641 52.037 0.017 0.000 0.620 55 A CB -1.462 17.543 19.000 0.008 0.000 0.822 55 A HN 0.714 nan 8.150 nan 0.000 0.443 56 c N -0.233 118.373 118.600 0.010 0.000 2.425 56 c HA -0.080 4.490 4.570 -0.001 0.000 0.277 56 c C 2.669 176.706 174.090 -0.088 0.000 1.280 56 c CA 0.946 57.256 56.329 -0.031 0.000 1.744 56 c CB -1.580 40.944 42.510 0.022 0.000 1.989 56 c HN 0.630 nan 8.230 nan 0.000 0.491 57 N N 0.616 119.327 118.700 0.018 0.000 2.120 57 N HA -0.124 4.616 4.740 -0.001 0.000 0.188 57 N C 1.701 177.203 175.510 -0.012 0.000 1.024 57 N CA 1.772 54.846 53.050 0.040 0.000 0.852 57 N CB -0.419 38.150 38.487 0.137 0.000 1.003 57 N HN 0.505 nan 8.380 nan 0.000 0.424 58 T N 2.125 116.681 114.554 0.004 0.000 2.746 58 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 58 T C 1.935 176.629 174.700 -0.010 0.000 1.039 58 T CA 0.898 63.000 62.100 0.004 0.000 1.142 58 T CB -0.135 68.743 68.868 0.016 0.000 0.866 58 T HN 0.253 nan 8.240 nan 0.000 0.444 59 M N 0.672 120.262 119.600 -0.016 0.000 2.080 59 M HA -0.112 4.368 4.480 -0.001 0.000 0.260 59 M C 1.924 178.196 176.300 -0.047 0.000 1.068 59 M CA 1.720 57.022 55.300 0.003 0.000 1.109 59 M CB -0.285 32.334 32.600 0.032 0.000 1.342 59 M HN 0.132 nan 8.290 nan 0.000 0.405 60 I N 0.820 121.297 120.570 -0.156 0.000 2.163 60 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 60 I C 2.221 178.287 176.117 -0.085 0.000 1.085 60 I CA 1.449 62.628 61.300 -0.203 0.000 1.347 60 I CB -1.401 36.312 38.000 -0.478 0.000 1.044 60 I HN 0.272 nan 8.210 nan 0.000 0.408 61 K N 1.184 121.554 120.400 -0.050 0.000 2.063 61 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 61 K C 1.930 178.525 176.600 -0.008 0.000 1.048 61 K CA 1.134 57.413 56.287 -0.014 0.000 0.928 61 K CB -0.486 32.016 32.500 0.002 0.000 0.713 61 K HN 0.261 nan 8.250 nan 0.000 0.442 62 K N 0.511 120.907 120.400 -0.007 0.000 2.097 62 K HA -0.013 4.307 4.320 -0.001 0.000 0.206 62 K C 2.311 178.909 176.600 -0.003 0.000 1.049 62 K CA 0.961 57.247 56.287 -0.001 0.000 0.933 62 K CB -0.332 32.170 32.500 0.002 0.000 0.717 62 K HN 0.201 nan 8.250 nan 0.000 0.442 63 I N 0.656 121.223 120.570 -0.005 0.000 2.202 63 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 63 I C 2.304 178.431 176.117 0.016 0.000 1.091 63 I CA 0.731 62.033 61.300 0.005 0.000 1.368 63 I CB -0.351 37.654 38.000 0.009 0.000 1.058 63 I HN -0.185 nan 8.210 nan 0.000 0.410 64 V N 1.264 121.178 119.914 0.001 0.000 2.324 64 V HA -0.350 3.770 4.120 -0.001 0.000 0.250 64 V C 2.689 178.798 176.094 0.025 0.000 1.060 64 V CA 2.119 64.419 62.300 0.001 0.000 1.042 64 V CB -1.061 30.749 31.823 -0.022 0.000 0.650 64 V HN 0.532 nan 8.190 nan 0.000 0.450 65 A N -0.600 122.231 122.820 0.019 0.000 2.015 65 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 65 A C 2.073 179.676 177.584 0.031 0.000 1.163 65 A CA 1.330 53.382 52.037 0.024 0.000 0.646 65 A CB -0.466 18.543 19.000 0.015 0.000 0.806 65 A HN 0.555 nan 8.150 nan 0.000 0.448 66 L N -1.116 120.126 121.223 0.032 0.000 2.552 66 L HA -0.013 4.327 4.340 -0.001 0.000 0.227 66 L C 0.759 177.663 176.870 0.057 0.000 1.146 66 L CA 0.406 55.267 54.840 0.034 0.000 0.858 66 L CB -0.577 41.495 42.059 0.022 0.000 0.969 66 L HN 0.547 nan 8.230 nan 0.000 0.451 67 N N -0.120 118.630 118.700 0.085 0.000 2.708 67 N HA -0.109 4.631 4.740 -0.001 0.000 0.255 67 N C -2.175 173.414 175.510 0.132 0.000 1.046 67 N CA 0.014 53.139 53.050 0.124 0.000 0.715 67 N CB -0.517 38.018 38.487 0.081 0.000 0.895 67 N HN 0.178 nan 8.380 nan 0.000 0.545 68 P HA 0.206 nan 4.420 nan 0.000 0.269 68 P C -2.594 174.799 177.300 0.155 0.000 1.215 68 P CA -0.732 62.461 63.100 0.155 0.000 0.780 68 P CB 0.156 31.962 31.700 0.176 0.000 0.898 69 P HA 0.080 nan 4.420 nan 0.000 0.274 69 P C -0.323 176.974 177.300 -0.005 0.000 1.231 69 P CA 0.046 63.138 63.100 -0.013 0.000 0.790 69 P CB 0.441 32.131 31.700 -0.018 0.000 0.951 70 D N 1.879 122.186 120.400 -0.155 0.000 2.563 70 D HA 0.256 4.896 4.640 -0.001 0.000 0.222 70 D C -0.594 175.687 176.300 -0.032 0.000 1.145 70 D CA -0.159 53.764 54.000 -0.127 0.000 1.001 70 D CB -1.048 39.523 40.800 -0.382 0.000 1.049 70 D HN 0.399 nan 8.370 nan 0.000 0.515 71 c N 0.422 119.042 118.600 0.033 0.000 3.312 71 c HA 0.505 5.075 4.570 -0.001 0.000 0.332 71 c C -0.802 173.333 174.090 0.075 0.000 1.340 71 c CA -1.158 55.193 56.329 0.036 0.000 1.265 71 c CB 1.112 43.626 42.510 0.007 0.000 1.563 71 c HN 0.202 nan 8.230 nan 0.000 0.471 72 D N 1.822 122.265 120.400 0.073 0.000 2.344 72 D HA 0.457 5.097 4.640 -0.001 0.000 0.253 72 D C -0.337 176.011 176.300 0.080 0.000 1.255 72 D CA 0.407 54.463 54.000 0.094 0.000 0.894 72 D CB 1.089 41.941 40.800 0.086 0.000 1.067 72 D HN 0.602 nan 8.370 nan 0.000 0.492 73 L N 2.588 123.872 121.223 0.101 0.000 2.307 73 L HA 0.309 4.648 4.340 -0.001 0.000 0.282 73 L C -0.003 176.940 176.870 0.122 0.000 1.051 73 L CA -0.171 54.732 54.840 0.105 0.000 0.804 73 L CB 1.472 43.611 42.059 0.133 0.000 1.197 73 L HN 0.160 nan 8.230 nan 0.000 0.431 74 T N 4.349 118.985 114.554 0.136 0.000 2.749 74 T HA 0.307 4.657 4.350 -0.001 0.000 0.295 74 T C -0.090 174.725 174.700 0.191 0.000 0.936 74 T CA -0.391 61.793 62.100 0.140 0.000 1.060 74 T CB 0.689 69.633 68.868 0.125 0.000 0.904 74 T HN 0.371 nan 8.240 nan 0.000 0.500 75 V N 8.171 128.149 119.914 0.106 0.000 2.479 75 V HA 0.109 4.229 4.120 -0.001 0.000 0.281 75 V C -0.910 175.173 176.094 -0.017 0.000 1.031 75 V CA -1.169 61.155 62.300 0.041 0.000 1.038 75 V CB 0.893 32.730 31.823 0.023 0.000 0.981 75 V HN 0.758 nan 8.190 nan 0.000 0.478 76 P HA -0.027 nan 4.420 nan 0.000 0.236 76 P C 1.162 178.399 177.300 -0.105 0.000 1.177 76 P CA 0.767 63.786 63.100 -0.136 0.000 0.773 76 P CB 0.178 31.653 31.700 -0.374 0.000 0.878 77 T N -3.750 110.741 114.554 -0.104 0.000 3.065 77 T HA 0.080 4.430 4.350 -0.001 0.000 0.252 77 T C 1.595 176.266 174.700 -0.048 0.000 1.099 77 T CA 0.997 63.054 62.100 -0.071 0.000 1.063 77 T CB -0.445 68.381 68.868 -0.070 0.000 0.948 77 T HN 0.221 nan 8.240 nan 0.000 0.506 78 S N -0.705 114.973 115.700 -0.037 0.000 2.692 78 S HA 0.518 4.987 4.470 -0.001 0.000 0.269 78 S C 1.854 176.447 174.600 -0.012 0.000 1.080 78 S CA 0.535 58.718 58.200 -0.030 0.000 1.058 78 S CB -0.030 63.146 63.200 -0.039 0.000 0.982 78 S HN 1.121 nan 8.310 nan 0.000 0.534 79 G N 1.380 110.181 108.800 0.002 0.000 2.176 79 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.253 79 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.253 79 G C -0.054 174.861 174.900 0.025 0.000 0.979 79 G CA 0.185 45.296 45.100 0.019 0.000 0.641 79 G HN 0.841 nan 8.290 nan 0.000 0.530 80 L N 1.537 122.772 121.223 0.020 0.000 2.490 80 L HA 0.553 4.892 4.340 -0.001 0.000 0.274 80 L C 0.410 177.305 176.870 0.043 0.000 1.201 80 L CA -0.015 54.841 54.840 0.026 0.000 0.869 80 L CB 1.224 43.296 42.059 0.021 0.000 1.123 80 L HN 0.143 nan 8.230 nan 0.000 0.484 81 V N 7.075 127.016 119.914 0.046 0.000 2.384 81 V HA 0.558 4.678 4.120 -0.001 0.000 0.287 81 V C -0.117 176.019 176.094 0.070 0.000 1.020 81 V CA -0.485 61.853 62.300 0.064 0.000 0.850 81 V CB 1.079 32.940 31.823 0.064 0.000 0.987 81 V HN 0.813 nan 8.190 nan 0.000 0.436 82 L N 1.298 122.577 121.223 0.093 0.000 2.582 82 L HA 0.724 5.064 4.340 -0.001 0.000 0.257 82 L C -1.190 175.808 176.870 0.213 0.000 0.974 82 L CA -0.736 54.188 54.840 0.139 0.000 0.851 82 L CB 2.473 44.511 42.059 -0.035 0.000 1.424 82 L HN 0.427 nan 8.230 nan 0.000 0.412 83 D N 1.852 122.452 120.400 0.333 0.000 2.402 83 D HA 0.218 4.857 4.640 -0.001 0.000 0.235 83 D C 0.955 177.467 176.300 0.353 0.000 1.226 83 D CA -0.114 54.056 54.000 0.283 0.000 0.918 83 D CB 1.681 42.614 40.800 0.221 0.000 1.043 83 D HN 0.485 nan 8.370 nan 0.000 0.506 84 V N 4.656 124.731 119.914 0.268 0.000 2.407 84 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 84 V C 1.952 178.187 176.094 0.235 0.000 1.055 84 V CA 1.375 63.822 62.300 0.244 0.000 1.049 84 V CB -0.970 30.960 31.823 0.178 0.000 0.662 84 V HN 0.620 nan 8.190 nan 0.000 0.455 85 Y N 1.746 122.113 120.300 0.111 0.000 2.097 85 Y HA -0.316 4.234 4.550 -0.001 0.000 0.282 85 Y C 2.708 178.650 175.900 0.071 0.000 1.152 85 Y CA 2.537 60.683 58.100 0.076 0.000 1.136 85 Y CB -0.645 37.845 38.460 0.050 0.000 0.975 85 Y HN 0.240 nan 8.280 nan 0.000 0.498 86 T N -0.320 114.333 114.554 0.165 0.000 2.708 86 T HA -0.221 4.129 4.350 -0.001 0.000 0.266 86 T C 1.528 176.165 174.700 -0.105 0.000 1.037 86 T CA 1.955 64.041 62.100 -0.023 0.000 1.146 86 T CB -0.714 68.124 68.868 -0.052 0.000 0.865 86 T HN 0.393 nan 8.240 nan 0.000 0.435 87 Y N 1.282 121.616 120.300 0.056 0.000 2.200 87 Y HA 0.099 4.649 4.550 -0.000 0.000 0.290 87 Y C 2.735 178.683 175.900 0.080 0.000 1.137 87 Y CA 0.731 58.881 58.100 0.084 0.000 1.163 87 Y CB -0.685 37.846 38.460 0.118 0.000 0.988 87 Y HN 0.188 nan 8.280 nan 0.000 0.518 88 A N 0.213 123.137 122.820 0.173 0.000 1.898 88 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 88 A C 2.012 179.612 177.584 0.027 0.000 1.181 88 A CA 1.720 53.806 52.037 0.081 0.000 0.620 88 A CB -0.642 18.374 19.000 0.027 0.000 0.819 88 A HN 0.452 nan 8.150 nan 0.000 0.442 89 N N -0.076 118.557 118.700 -0.111 0.000 2.459 89 N HA -0.086 4.653 4.740 -0.001 0.000 0.181 89 N C 1.542 177.019 175.510 -0.056 0.000 1.046 89 N CA 1.088 54.047 53.050 -0.151 0.000 0.904 89 N CB -0.165 38.081 38.487 -0.401 0.000 0.964 89 N HN 0.505 nan 8.380 nan 0.000 0.444 90 G N -0.641 108.148 108.800 -0.018 0.000 2.985 90 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.209 90 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.209 90 G C 1.090 176.031 174.900 0.068 0.000 1.165 90 G CA -0.413 44.681 45.100 -0.010 0.000 0.776 90 G HN 0.163 nan 8.290 nan 0.000 0.541 91 F N 2.193 122.139 119.950 -0.007 0.000 2.102 91 F HA -0.111 4.416 4.527 -0.001 0.000 0.298 91 F C 2.710 178.504 175.800 -0.011 0.000 1.105 91 F CA 1.878 59.891 58.000 0.022 0.000 1.239 91 F CB -0.137 38.898 39.000 0.058 0.000 0.991 91 F HN 0.154 nan 8.300 nan 0.000 0.474 92 S N -0.433 115.295 115.700 0.046 0.000 2.368 92 S HA -0.191 4.279 4.470 -0.001 0.000 0.225 92 S C 2.180 176.693 174.600 -0.145 0.000 1.030 92 S CA 1.498 59.652 58.200 -0.077 0.000 0.999 92 S CB -0.543 62.669 63.200 0.018 0.000 0.844 92 S HN 0.418 nan 8.310 nan 0.000 0.459 93 S N 1.127 116.764 115.700 -0.105 0.000 2.383 93 S HA -0.054 4.416 4.470 -0.001 0.000 0.227 93 S C 1.862 176.361 174.600 -0.168 0.000 1.026 93 S CA 1.220 59.351 58.200 -0.115 0.000 0.981 93 S CB -0.227 62.924 63.200 -0.082 0.000 0.818 93 S HN 0.388 nan 8.310 nan 0.000 0.472 94 K N 1.686 121.956 120.400 -0.217 0.000 2.009 94 K HA -0.051 4.268 4.320 -0.001 0.000 0.210 94 K C 2.040 178.419 176.600 -0.368 0.000 1.049 94 K CA 1.777 57.880 56.287 -0.307 0.000 0.929 94 K CB -1.122 31.159 32.500 -0.366 0.000 0.714 94 K HN 0.358 nan 8.250 nan 0.000 0.440 95 c N 0.268 118.599 118.600 -0.449 0.000 2.413 95 c HA -0.003 4.567 4.570 -0.001 0.000 0.277 95 c C 2.722 176.675 174.090 -0.228 0.000 1.265 95 c CA 0.833 56.930 56.329 -0.387 0.000 1.752 95 c CB -1.330 40.887 42.510 -0.489 0.000 1.998 95 c HN 0.625 nan 8.230 nan 0.000 0.489 96 A N 0.922 123.629 122.820 -0.188 0.000 2.015 96 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 96 A C 2.223 179.740 177.584 -0.111 0.000 1.163 96 A CA 1.985 53.948 52.037 -0.123 0.000 0.646 96 A CB -0.587 18.354 19.000 -0.098 0.000 0.806 96 A HN 0.715 nan 8.150 nan 0.000 0.448 97 S N -0.849 114.770 115.700 -0.136 0.000 2.558 97 S HA 0.277 4.747 4.470 -0.001 0.000 0.217 97 S C 0.750 175.286 174.600 -0.107 0.000 0.975 97 S CA -0.350 57.782 58.200 -0.114 0.000 0.912 97 S CB -0.591 62.533 63.200 -0.126 0.000 0.776 97 S HN 0.387 nan 8.310 nan 0.000 0.526 98 L N 0.000 121.151 121.223 -0.119 0.000 2.949 98 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 98 L CA 0.000 54.785 54.840 -0.092 0.000 0.813 98 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 98 L HN 0.000 nan 8.230 nan 0.000 0.502