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 3msz_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXKVKIYTRN GCPYCVWAKQ WFEENNIAFD ETIIDDYAQR SKFYDEXNQS DATA SEQUENCE GKVIFPISTV PQIFIDDEHI GGFTELKANA DKILNK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.616 177.584 0.053 0.000 1.274 0 A CA 0.000 52.064 52.037 0.044 0.000 0.836 0 A CB 0.000 19.018 19.000 0.030 0.000 0.831 3 V N 3.373 123.298 119.914 0.019 0.000 2.417 3 V HA 0.487 4.600 4.120 -0.011 0.000 0.291 3 V C -0.522 175.568 176.094 -0.007 0.000 1.024 3 V CA -0.650 61.631 62.300 -0.032 0.000 0.861 3 V CB 1.509 33.178 31.823 -0.256 0.000 0.985 3 V HN 0.694 nan 8.190 nan 0.000 0.436 4 K N 5.417 125.845 120.400 0.047 0.000 2.345 4 K HA 0.766 5.080 4.320 -0.011 0.000 0.255 4 K C -1.055 175.577 176.600 0.054 0.000 0.934 4 K CA -0.494 55.798 56.287 0.009 0.000 0.801 4 K CB 1.502 33.998 32.500 -0.007 0.000 1.137 4 K HN 0.735 nan 8.250 nan 0.000 0.424 5 I N 0.531 121.053 120.570 -0.080 0.000 2.499 5 I HA 0.500 4.664 4.170 -0.011 0.000 0.288 5 I C -1.375 174.659 176.117 -0.139 0.000 1.048 5 I CA -0.956 60.340 61.300 -0.006 0.000 1.062 5 I CB 1.461 39.427 38.000 -0.058 0.000 1.238 5 I HN 0.429 nan 8.210 nan 0.000 0.426 6 Y N 4.212 124.594 120.300 0.135 0.000 2.328 6 Y HA 0.709 5.249 4.550 -0.017 0.000 0.337 6 Y C 0.848 176.752 175.900 0.007 0.000 1.008 6 Y CA -0.198 57.898 58.100 -0.006 0.000 1.129 6 Y CB 1.951 40.358 38.460 -0.088 0.000 1.185 6 Y HN 0.798 nan 8.280 nan 0.000 0.476 7 T N 0.978 115.579 114.554 0.078 0.000 2.778 7 T HA 0.836 5.180 4.350 -0.011 0.000 0.293 7 T C -0.911 173.801 174.700 0.020 0.000 1.144 7 T CA -1.328 60.808 62.100 0.059 0.000 1.010 7 T CB 2.485 71.373 68.868 0.032 0.000 1.325 7 T HN 0.745 nan 8.240 nan 0.000 0.515 8 R N 0.163 120.677 120.500 0.023 0.000 2.808 8 R HA 0.574 4.908 4.340 -0.011 0.000 0.272 8 R C -1.153 175.145 176.300 -0.004 0.000 0.995 8 R CA -1.012 55.093 56.100 0.008 0.000 0.917 8 R CB 1.039 31.354 30.300 0.026 0.000 1.217 8 R HN 0.553 nan 8.270 nan 0.000 0.471 9 N N 0.033 118.728 118.700 -0.009 0.000 2.508 9 N HA 0.177 4.911 4.740 -0.011 0.000 0.264 9 N C 0.660 176.156 175.510 -0.024 0.000 1.216 9 N CA 1.347 54.385 53.050 -0.021 0.000 0.943 9 N CB 1.180 39.657 38.487 -0.016 0.000 1.113 9 N HN 0.948 nan 8.380 nan 0.000 0.447 10 G N 0.303 109.073 108.800 -0.049 0.000 2.148 10 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.254 10 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.254 10 G C 0.080 174.942 174.900 -0.062 0.000 0.981 10 G CA 0.167 45.236 45.100 -0.053 0.000 0.670 10 G HN 0.698 nan 8.290 nan 0.000 0.528 11 C N 1.230 120.482 119.300 -0.081 0.000 2.258 11 C HA 0.667 5.120 4.460 -0.011 0.000 0.321 11 C C -0.162 174.688 174.990 -0.234 0.000 1.168 11 C CA -1.540 57.430 59.018 -0.080 0.000 1.531 11 C CB 0.614 28.354 27.740 -0.000 0.000 2.095 11 C HN 0.219 nan 8.230 nan 0.000 0.449 12 P HA -0.089 nan 4.420 nan 0.000 0.218 12 P C 0.749 177.350 177.300 -1.164 0.000 1.149 12 P CA 1.508 64.109 63.100 -0.832 0.000 0.817 12 P CB -0.018 31.253 31.700 -0.713 0.000 0.785 13 Y N -1.623 118.376 120.300 -0.501 0.000 2.352 13 Y HA -0.201 4.341 4.550 -0.012 0.000 0.292 13 Y C 2.520 178.241 175.900 -0.299 0.000 1.136 13 Y CA 0.545 58.431 58.100 -0.357 0.000 1.227 13 Y CB -1.096 37.342 38.460 -0.037 0.000 0.991 13 Y HN 0.004 nan 8.280 nan 0.000 0.545 14 C N -1.198 118.046 119.300 -0.093 0.000 2.425 14 C HA -0.130 4.323 4.460 -0.011 0.000 0.277 14 C C 2.697 177.599 174.990 -0.147 0.000 1.280 14 C CA 0.811 59.795 59.018 -0.057 0.000 1.744 14 C CB -1.000 26.722 27.740 -0.030 0.000 1.989 14 C HN 0.357 nan 8.230 nan 0.000 0.491 15 V N -0.757 118.943 119.914 -0.358 0.000 2.379 15 V HA -0.217 3.897 4.120 -0.011 0.000 0.245 15 V C 2.082 178.059 176.094 -0.195 0.000 1.044 15 V CA 1.764 63.855 62.300 -0.347 0.000 1.036 15 V CB -0.648 30.840 31.823 -0.559 0.000 0.664 15 V HN 0.735 nan 8.190 nan 0.000 0.453 16 W N 0.073 121.225 121.300 -0.246 0.000 2.363 16 W HA -0.131 4.524 4.660 -0.008 0.000 0.296 16 W C 2.582 179.010 176.519 -0.152 0.000 1.212 16 W CA 0.530 57.643 57.345 -0.386 0.000 1.260 16 W CB -0.400 28.431 29.460 -1.048 0.000 1.131 16 W HN 0.202 nan 8.180 nan 0.000 0.530 17 A N 1.107 124.006 122.820 0.131 0.000 1.873 17 A HA -0.178 4.136 4.320 -0.011 0.000 0.215 17 A C 1.900 179.677 177.584 0.321 0.000 1.186 17 A CA 1.679 53.934 52.037 0.363 0.000 0.616 17 A CB -0.676 18.526 19.000 0.337 0.000 0.823 17 A HN 0.233 nan 8.150 nan 0.000 0.442 18 K N -0.638 119.850 120.400 0.145 0.000 2.026 18 K HA -0.223 4.091 4.320 -0.011 0.000 0.208 18 K C 2.403 179.155 176.600 0.254 0.000 1.048 18 K CA 1.628 57.928 56.287 0.021 0.000 0.929 18 K CB -0.214 32.267 32.500 -0.031 0.000 0.713 18 K HN 0.680 nan 8.250 nan 0.000 0.439 19 Q N 0.058 120.013 119.800 0.259 0.000 2.135 19 Q HA -0.232 4.102 4.340 -0.011 0.000 0.204 19 Q C 1.905 178.068 176.000 0.272 0.000 0.981 19 Q CA 1.685 57.652 55.803 0.273 0.000 0.856 19 Q CB -0.184 28.741 28.738 0.311 0.000 0.902 19 Q HN 0.450 nan 8.270 nan 0.000 0.425 20 W N 0.058 121.434 121.300 0.128 0.000 2.355 20 W HA -0.207 4.445 4.660 -0.013 0.000 0.309 20 W C 1.471 177.966 176.519 -0.041 0.000 1.206 20 W CA 1.657 59.008 57.345 0.011 0.000 1.284 20 W CB -0.417 29.002 29.460 -0.068 0.000 1.145 20 W HN 0.179 nan 8.180 nan 0.000 0.502 21 F N 0.963 121.126 119.950 0.355 0.000 2.102 21 F HA -0.172 4.352 4.527 -0.006 0.000 0.298 21 F C 2.328 178.198 175.800 0.117 0.000 1.105 21 F CA 2.185 60.319 58.000 0.224 0.000 1.239 21 F CB -1.187 38.002 39.000 0.315 0.000 0.991 21 F HN -0.073 nan 8.300 nan 0.000 0.474 22 E N -0.179 120.247 120.200 0.377 0.000 2.077 22 E HA -0.186 4.158 4.350 -0.011 0.000 0.193 22 E C 1.976 178.622 176.600 0.076 0.000 0.989 22 E CA 1.225 57.772 56.400 0.245 0.000 0.800 22 E CB -0.163 29.696 29.700 0.265 0.000 0.746 22 E HN 0.296 nan 8.360 nan 0.000 0.452 23 E N 0.392 120.587 120.200 -0.008 0.000 2.418 23 E HA -0.052 4.292 4.350 -0.011 0.000 0.197 23 E C 0.775 177.267 176.600 -0.180 0.000 1.026 23 E CA 0.482 56.829 56.400 -0.089 0.000 0.862 23 E CB 0.010 29.648 29.700 -0.105 0.000 0.799 23 E HN 0.255 nan 8.360 nan 0.000 0.518 24 N N 0.946 119.496 118.700 -0.251 0.000 2.204 24 N HA -0.025 4.708 4.740 -0.011 0.000 0.219 24 N C -0.184 175.269 175.510 -0.094 0.000 1.151 24 N CA -0.096 52.792 53.050 -0.270 0.000 0.867 24 N CB 0.353 38.487 38.487 -0.588 0.000 1.043 24 N HN 0.002 nan 8.380 nan 0.000 0.516 25 N N 1.074 119.763 118.700 -0.017 0.000 2.727 25 N HA -0.184 4.549 4.740 -0.011 0.000 0.249 25 N C -1.252 174.302 175.510 0.073 0.000 1.048 25 N CA 0.467 53.535 53.050 0.030 0.000 0.714 25 N CB -1.446 37.044 38.487 0.005 0.000 0.959 25 N HN 0.349 nan 8.380 nan 0.000 0.544 26 I N 0.398 121.064 120.570 0.160 0.000 2.355 26 I HA 0.483 4.647 4.170 -0.011 0.000 0.288 26 I C 0.943 177.210 176.117 0.250 0.000 0.999 26 I CA -0.748 60.691 61.300 0.231 0.000 1.163 26 I CB 1.430 39.673 38.000 0.404 0.000 1.316 26 I HN 0.280 nan 8.210 nan 0.000 0.454 27 A N 7.133 130.015 122.820 0.103 0.000 2.366 27 A HA 0.721 5.034 4.320 -0.011 0.000 0.249 27 A C -0.601 176.990 177.584 0.011 0.000 1.084 27 A CA 0.148 52.168 52.037 -0.029 0.000 0.794 27 A CB 0.252 19.202 19.000 -0.083 0.000 1.034 27 A HN 0.672 nan 8.150 nan 0.000 0.491 28 F N -1.209 118.684 119.950 -0.095 0.000 2.668 28 F HA 0.630 5.149 4.527 -0.014 0.000 0.309 28 F C -1.151 174.579 175.800 -0.117 0.000 1.117 28 F CA -1.374 56.525 58.000 -0.170 0.000 0.951 28 F CB 1.272 40.088 39.000 -0.307 0.000 1.323 28 F HN 0.468 nan 8.300 nan 0.000 0.451 29 D N 1.194 121.642 120.400 0.079 0.000 2.280 29 D HA 0.250 4.884 4.640 -0.011 0.000 0.236 29 D C -1.180 175.169 176.300 0.081 0.000 1.082 29 D CA -0.042 53.963 54.000 0.008 0.000 0.834 29 D CB 1.389 42.156 40.800 -0.055 0.000 1.100 29 D HN 0.744 nan 8.370 nan 0.000 0.486 30 E N 2.498 122.756 120.200 0.095 0.000 2.175 30 E HA 0.374 4.718 4.350 -0.011 0.000 0.278 30 E C -1.022 175.529 176.600 -0.082 0.000 0.969 30 E CA -0.660 55.777 56.400 0.061 0.000 0.796 30 E CB 1.057 30.879 29.700 0.204 0.000 1.104 30 E HN 0.334 nan 8.360 nan 0.000 0.395 31 T N 5.435 119.867 114.554 -0.202 0.000 2.772 31 T HA 0.392 4.736 4.350 -0.011 0.000 0.288 31 T C -0.030 174.617 174.700 -0.089 0.000 0.994 31 T CA -0.445 61.554 62.100 -0.167 0.000 0.951 31 T CB 0.235 68.942 68.868 -0.268 0.000 0.933 31 T HN 0.385 nan 8.240 nan 0.000 0.447 32 I N 4.395 124.934 120.570 -0.053 0.000 2.315 32 I HA 0.416 4.579 4.170 -0.011 0.000 0.291 32 I C -0.104 175.979 176.117 -0.057 0.000 1.006 32 I CA -0.509 60.767 61.300 -0.040 0.000 1.265 32 I CB 0.986 38.973 38.000 -0.022 0.000 1.387 32 I HN 0.504 nan 8.210 nan 0.000 0.475 33 I N 6.026 126.549 120.570 -0.078 0.000 2.595 33 I HA 0.171 4.335 4.170 -0.011 0.000 0.275 33 I C 0.132 176.209 176.117 -0.066 0.000 1.092 33 I CA -0.252 60.986 61.300 -0.103 0.000 1.145 33 I CB 1.036 38.908 38.000 -0.214 0.000 1.276 33 I HN 0.527 nan 8.210 nan 0.000 0.497 34 D N 2.514 122.894 120.400 -0.033 0.000 2.137 34 D HA -0.072 4.561 4.640 -0.011 0.000 0.202 34 D C 0.671 176.979 176.300 0.013 0.000 0.970 34 D CA 1.231 55.227 54.000 -0.005 0.000 0.837 34 D CB 0.243 41.044 40.800 0.001 0.000 0.981 34 D HN 0.572 nan 8.370 nan 0.000 0.475 35 D N -0.637 119.767 120.400 0.007 0.000 2.304 35 D HA -0.097 4.537 4.640 -0.011 0.000 0.247 35 D C 1.044 177.380 176.300 0.060 0.000 1.089 35 D CA -0.541 53.486 54.000 0.046 0.000 0.910 35 D CB 1.090 41.916 40.800 0.042 0.000 1.199 35 D HN 0.069 nan 8.370 nan 0.000 0.426 36 Y N 1.993 122.291 120.300 -0.004 0.000 2.165 36 Y HA -0.148 4.396 4.550 -0.010 0.000 0.286 36 Y C 2.469 178.364 175.900 -0.009 0.000 1.155 36 Y CA 2.431 60.535 58.100 0.007 0.000 1.164 36 Y CB -0.383 38.093 38.460 0.027 0.000 0.978 36 Y HN 0.580 nan 8.280 nan 0.000 0.513 37 A N 0.229 123.107 122.820 0.097 0.000 1.883 37 A HA -0.287 4.026 4.320 -0.011 0.000 0.217 37 A C 2.127 179.659 177.584 -0.088 0.000 1.186 37 A CA 2.132 54.173 52.037 0.007 0.000 0.624 37 A CB -0.866 18.169 19.000 0.059 0.000 0.822 37 A HN 0.670 nan 8.150 nan 0.000 0.444 38 Q N -1.147 118.609 119.800 -0.074 0.000 2.124 38 Q HA -0.149 4.185 4.340 -0.011 0.000 0.202 38 Q C 2.421 178.318 176.000 -0.171 0.000 0.977 38 Q CA 1.486 57.233 55.803 -0.093 0.000 0.850 38 Q CB -0.142 28.553 28.738 -0.072 0.000 0.901 38 Q HN 0.611 nan 8.270 nan 0.000 0.429 39 R N 0.088 120.425 120.500 -0.271 0.000 2.075 39 R HA -0.098 4.235 4.340 -0.011 0.000 0.232 39 R C 2.589 178.460 176.300 -0.715 0.000 1.126 39 R CA 1.602 57.396 56.100 -0.510 0.000 0.963 39 R CB -0.044 29.954 30.300 -0.502 0.000 0.858 39 R HN 0.274 nan 8.270 nan 0.000 0.435 40 S N 0.509 115.900 115.700 -0.514 0.000 2.406 40 S HA -0.123 4.341 4.470 -0.011 0.000 0.228 40 S C 1.863 176.364 174.600 -0.165 0.000 1.020 40 S CA 0.884 58.893 58.200 -0.319 0.000 0.965 40 S CB -0.061 62.923 63.200 -0.360 0.000 0.798 40 S HN 0.244 nan 8.310 nan 0.000 0.488 41 K N 0.484 120.794 120.400 -0.150 0.000 2.057 41 K HA -0.073 4.241 4.320 -0.011 0.000 0.206 41 K C 1.955 178.515 176.600 -0.067 0.000 1.050 41 K CA 1.281 57.521 56.287 -0.078 0.000 0.935 41 K CB -0.349 32.120 32.500 -0.051 0.000 0.715 41 K HN 0.398 nan 8.250 nan 0.000 0.439 42 F N 1.058 120.858 119.950 -0.250 0.000 2.095 42 F HA -0.269 4.253 4.527 -0.008 0.000 0.298 42 F C 1.660 177.359 175.800 -0.169 0.000 1.104 42 F CA 1.483 59.328 58.000 -0.259 0.000 1.232 42 F CB -0.452 38.337 39.000 -0.351 0.000 0.987 42 F HN 0.039 nan 8.300 nan 0.000 0.475 43 Y N 0.691 120.859 120.300 -0.219 0.000 2.097 43 Y HA -0.241 4.306 4.550 -0.005 0.000 0.282 43 Y C 2.542 178.271 175.900 -0.284 0.000 1.152 43 Y CA 1.551 59.473 58.100 -0.297 0.000 1.136 43 Y CB -1.588 36.809 38.460 -0.106 0.000 0.975 43 Y HN 0.224 nan 8.280 nan 0.000 0.498 44 D N -0.151 120.232 120.400 -0.028 0.000 2.097 44 D HA -0.120 4.514 4.640 -0.011 0.000 0.195 44 D C 0.683 176.912 176.300 -0.118 0.000 0.989 44 D CA 0.841 54.807 54.000 -0.056 0.000 0.827 44 D CB -0.113 40.666 40.800 -0.036 0.000 0.966 44 D HN 0.390 nan 8.370 nan 0.000 0.456 48 Q N 0.094 119.831 119.800 -0.104 0.000 2.155 48 Q HA 0.262 4.596 4.340 -0.011 0.000 0.220 48 Q C 0.810 176.764 176.000 -0.076 0.000 0.819 48 Q CA 0.138 55.896 55.803 -0.075 0.000 1.032 48 Q CB 0.738 29.438 28.738 -0.062 0.000 1.151 48 Q HN 0.261 nan 8.270 nan 0.000 0.487 49 S N -1.504 114.138 115.700 -0.097 0.000 2.503 49 S HA 0.219 4.682 4.470 -0.011 0.000 0.215 49 S C 1.552 176.115 174.600 -0.062 0.000 1.003 49 S CA 0.512 58.659 58.200 -0.089 0.000 0.910 49 S CB 0.477 63.601 63.200 -0.127 0.000 0.790 49 S HN 0.457 nan 8.310 nan 0.000 0.514 50 G N 1.782 110.549 108.800 -0.054 0.000 2.179 50 G HA2 -0.245 3.709 3.960 -0.011 0.000 0.260 50 G HA3 -0.245 3.709 3.960 -0.011 0.000 0.260 50 G C 0.858 175.749 174.900 -0.014 0.000 0.977 50 G CA 0.483 45.565 45.100 -0.029 0.000 0.641 50 G HN 0.453 nan 8.290 nan 0.000 0.533 51 K N 0.020 120.404 120.400 -0.026 0.000 2.361 51 K HA 0.357 4.670 4.320 -0.011 0.000 0.194 51 K C 1.283 177.930 176.600 0.078 0.000 1.032 51 K CA 0.989 57.297 56.287 0.035 0.000 1.048 51 K CB 0.598 33.105 32.500 0.013 0.000 0.842 51 K HN 0.958 nan 8.250 nan 0.000 0.526 52 V N -0.615 119.265 119.914 -0.056 0.000 2.834 52 V HA 0.395 4.508 4.120 -0.011 0.000 0.313 52 V C 1.137 177.236 176.094 0.009 0.000 1.060 52 V CA -0.860 61.328 62.300 -0.188 0.000 0.989 52 V CB 1.370 32.857 31.823 -0.560 0.000 1.041 52 V HN 0.138 nan 8.190 nan 0.000 0.459 53 I N -0.706 119.960 120.570 0.159 0.000 4.057 53 I HA 0.529 4.693 4.170 -0.011 0.000 0.334 53 I C 0.226 176.430 176.117 0.146 0.000 1.308 53 I CA 0.006 61.357 61.300 0.084 0.000 1.125 53 I CB 0.015 38.051 38.000 0.061 0.000 1.034 53 I HN 0.687 nan 8.210 nan 0.000 0.401 54 F N -0.400 119.624 119.950 0.124 0.000 2.686 54 F HA 0.805 5.327 4.527 -0.009 0.000 0.311 54 F C -3.245 172.570 175.800 0.026 0.000 1.128 54 F CA -2.470 55.558 58.000 0.046 0.000 0.946 54 F CB 0.411 39.419 39.000 0.013 0.000 1.336 54 F HN -0.335 nan 8.300 nan 0.000 0.457 55 P HA 0.316 nan 4.420 nan 0.000 0.282 55 P C -0.552 176.826 177.300 0.130 0.000 1.274 55 P CA 0.043 63.195 63.100 0.087 0.000 0.770 55 P CB 1.189 32.924 31.700 0.059 0.000 0.867 56 I N 0.489 121.029 120.570 -0.051 0.000 2.577 56 I HA 0.545 4.709 4.170 -0.011 0.000 0.300 56 I C 0.480 176.365 176.117 -0.386 0.000 0.990 56 I CA -0.468 60.783 61.300 -0.082 0.000 1.283 56 I CB 1.601 39.521 38.000 -0.133 0.000 1.411 56 I HN 0.328 nan 8.210 nan 0.000 0.515 57 S N 1.312 116.684 115.700 -0.547 0.000 2.927 57 S HA 0.204 4.668 4.470 -0.011 0.000 0.246 57 S C 0.161 174.318 174.600 -0.738 0.000 0.907 57 S CA 0.190 57.806 58.200 -0.973 0.000 1.326 57 S CB -0.552 62.427 63.200 -0.369 0.000 1.216 57 S HN 1.040 nan 8.310 nan 0.000 0.652 58 T N -0.519 113.797 114.554 -0.396 0.000 2.841 58 T HA 0.832 5.175 4.350 -0.011 0.000 0.296 58 T C -0.542 174.311 174.700 0.255 0.000 1.166 58 T CA -0.337 61.783 62.100 0.033 0.000 1.007 58 T CB 1.425 70.322 68.868 0.048 0.000 1.253 58 T HN 0.972 nan 8.240 nan 0.000 0.511 59 V N -1.765 118.325 119.914 0.293 0.000 2.919 59 V HA 0.896 5.009 4.120 -0.011 0.000 0.316 59 V C -2.771 173.449 176.094 0.211 0.000 1.077 59 V CA -2.861 59.609 62.300 0.282 0.000 0.977 59 V CB 1.379 33.353 31.823 0.253 0.000 1.039 59 V HN 0.958 nan 8.190 nan 0.000 0.441 60 P HA 0.344 nan 4.420 nan 0.000 0.276 60 P C -1.366 176.106 177.300 0.288 0.000 1.244 60 P CA -0.142 63.101 63.100 0.239 0.000 0.801 60 P CB 0.854 32.682 31.700 0.212 0.000 1.006 61 Q N 1.507 121.524 119.800 0.363 0.000 2.330 61 Q HA 0.528 4.862 4.340 -0.011 0.000 0.269 61 Q C -0.392 175.831 176.000 0.371 0.000 1.022 61 Q CA -0.480 55.542 55.803 0.365 0.000 0.796 61 Q CB 1.989 31.006 28.738 0.464 0.000 1.271 61 Q HN 0.480 nan 8.270 nan 0.000 0.450 62 I N 2.863 123.525 120.570 0.153 0.000 2.378 62 I HA 0.442 4.606 4.170 -0.011 0.000 0.291 62 I C -0.667 175.432 176.117 -0.030 0.000 0.992 62 I CA -0.599 60.804 61.300 0.171 0.000 1.154 62 I CB 0.952 39.073 38.000 0.202 0.000 1.315 62 I HN 0.368 nan 8.210 nan 0.000 0.448 63 F N 6.425 126.510 119.950 0.226 0.000 2.495 63 F HA 0.619 5.143 4.527 -0.005 0.000 0.327 63 F C -0.051 175.823 175.800 0.122 0.000 1.103 63 F CA -0.686 57.430 58.000 0.193 0.000 0.949 63 F CB 1.616 40.739 39.000 0.205 0.000 1.142 63 F HN 0.139 nan 8.300 nan 0.000 0.457 64 I N 2.948 123.678 120.570 0.267 0.000 2.447 64 I HA 0.234 4.397 4.170 -0.011 0.000 0.287 64 I C -0.809 175.409 176.117 0.169 0.000 1.023 64 I CA -0.758 60.658 61.300 0.193 0.000 1.083 64 I CB 1.659 39.770 38.000 0.184 0.000 1.245 64 I HN 0.605 nan 8.210 nan 0.000 0.434 65 D N 5.030 125.514 120.400 0.139 0.000 2.701 65 D HA -0.217 4.416 4.640 -0.011 0.000 0.235 65 D C 0.157 176.532 176.300 0.124 0.000 1.155 65 D CA 1.305 55.371 54.000 0.110 0.000 0.649 65 D CB -0.667 40.189 40.800 0.092 0.000 1.050 65 D HN 0.795 nan 8.370 nan 0.000 0.425 66 D N -1.827 118.673 120.400 0.166 0.000 2.911 66 D HA -0.177 4.457 4.640 -0.011 0.000 0.199 66 D C 0.023 176.474 176.300 0.252 0.000 1.041 66 D CA 1.095 55.200 54.000 0.175 0.000 1.013 66 D CB -0.701 40.155 40.800 0.093 0.000 1.093 66 D HN 0.539 nan 8.370 nan 0.000 0.431 67 E N 0.643 120.989 120.200 0.244 0.000 2.174 67 E HA 0.167 4.511 4.350 -0.011 0.000 0.282 67 E C 0.088 176.839 176.600 0.252 0.000 0.992 67 E CA -0.558 55.972 56.400 0.217 0.000 0.803 67 E CB 1.008 30.781 29.700 0.122 0.000 1.090 67 E HN 0.183 nan 8.360 nan 0.000 0.396 68 H N 3.103 122.223 119.070 0.084 0.000 3.046 68 H HA -0.013 4.537 4.556 -0.010 0.000 0.303 68 H C 0.441 175.614 175.328 -0.259 0.000 1.002 68 H CA 0.180 56.019 56.048 -0.349 0.000 1.460 68 H CB 0.256 29.817 29.762 -0.335 0.000 1.493 68 H HN 0.450 nan 8.280 nan 0.000 0.559 69 I N 3.982 124.279 120.570 -0.455 0.000 2.628 69 I HA 0.240 4.403 4.170 -0.011 0.000 0.255 69 I C 1.700 177.536 176.117 -0.467 0.000 1.119 69 I CA 1.557 62.653 61.300 -0.340 0.000 1.448 69 I CB -0.411 37.507 38.000 -0.136 0.000 1.133 69 I HN 0.970 nan 8.210 nan 0.000 0.438 70 G N -1.139 107.319 108.800 -0.570 0.000 2.265 70 G HA2 0.211 4.164 3.960 -0.011 0.000 0.246 70 G HA3 0.211 4.164 3.960 -0.011 0.000 0.246 70 G C 0.076 175.022 174.900 0.077 0.000 1.299 70 G CA -0.504 44.495 45.100 -0.168 0.000 1.117 70 G HN 0.528 nan 8.290 nan 0.000 0.485 71 G N -1.374 107.525 108.800 0.165 0.000 2.574 71 G HA2 0.542 4.495 3.960 -0.011 0.000 0.248 71 G HA3 0.542 4.495 3.960 -0.011 0.000 0.248 71 G C 0.902 175.867 174.900 0.108 0.000 1.422 71 G CA 0.551 45.742 45.100 0.150 0.000 1.051 71 G HN 1.010 nan 8.290 nan 0.000 0.560 72 F N 0.031 119.972 119.950 -0.014 0.000 2.146 72 F HA -0.049 4.471 4.527 -0.012 0.000 0.298 72 F C 3.016 178.759 175.800 -0.095 0.000 1.096 72 F CA 2.071 60.063 58.000 -0.014 0.000 1.275 72 F CB -0.038 39.051 39.000 0.148 0.000 1.008 72 F HN 0.352 nan 8.300 nan 0.000 0.480 73 T N 0.283 114.726 114.554 -0.186 0.000 2.665 73 T HA -0.250 4.093 4.350 -0.011 0.000 0.268 73 T C 1.537 176.049 174.700 -0.313 0.000 1.035 73 T CA 2.057 63.990 62.100 -0.277 0.000 1.151 73 T CB -0.317 68.445 68.868 -0.176 0.000 0.862 73 T HN 0.272 nan 8.240 nan 0.000 0.438 74 E N 0.586 120.647 120.200 -0.233 0.000 2.106 74 E HA 0.001 4.345 4.350 -0.011 0.000 0.192 74 E C 1.969 178.390 176.600 -0.298 0.000 0.984 74 E CA 0.314 56.584 56.400 -0.216 0.000 0.806 74 E CB -0.406 29.215 29.700 -0.132 0.000 0.750 74 E HN 0.240 nan 8.360 nan 0.000 0.458 75 L N 0.992 121.990 121.223 -0.375 0.000 1.989 75 L HA -0.206 4.127 4.340 -0.011 0.000 0.211 75 L C 1.666 178.089 176.870 -0.745 0.000 1.071 75 L CA 1.891 56.403 54.840 -0.547 0.000 0.749 75 L CB -0.218 41.488 42.059 -0.588 0.000 0.890 75 L HN -0.086 nan 8.230 nan 0.000 0.431 76 K N -0.043 119.866 120.400 -0.817 0.000 2.097 76 K HA -0.008 4.305 4.320 -0.011 0.000 0.206 76 K C 2.138 178.489 176.600 -0.416 0.000 1.049 76 K CA 1.337 57.201 56.287 -0.704 0.000 0.933 76 K CB -0.928 31.149 32.500 -0.704 0.000 0.717 76 K HN 0.478 nan 8.250 nan 0.000 0.442 77 A N 1.977 124.592 122.820 -0.341 0.000 1.978 77 A HA -0.155 4.159 4.320 -0.011 0.000 0.220 77 A C 1.516 178.989 177.584 -0.185 0.000 1.170 77 A CA 1.531 53.436 52.037 -0.220 0.000 0.636 77 A CB -0.275 18.613 19.000 -0.187 0.000 0.810 77 A HN 0.327 nan 8.150 nan 0.000 0.448 78 N N -0.576 117.987 118.700 -0.228 0.000 2.238 78 N HA 0.281 5.014 4.740 -0.011 0.000 0.222 78 N C 1.400 176.819 175.510 -0.152 0.000 1.133 78 N CA 0.674 53.627 53.050 -0.160 0.000 0.854 78 N CB 0.371 38.774 38.487 -0.140 0.000 1.041 78 N HN 0.450 nan 8.380 nan 0.000 0.510 79 A N 1.518 124.217 122.820 -0.202 0.000 1.892 79 A HA -0.204 4.110 4.320 -0.011 0.000 0.218 79 A C 1.781 179.453 177.584 0.147 0.000 1.188 79 A CA 1.570 53.569 52.037 -0.063 0.000 0.631 79 A CB -0.242 18.770 19.000 0.020 0.000 0.822 79 A HN 0.079 nan 8.150 nan 0.000 0.447 80 D N -0.610 119.833 120.400 0.071 0.000 2.123 80 D HA -0.151 4.482 4.640 -0.011 0.000 0.196 80 D C 1.951 178.299 176.300 0.080 0.000 0.992 80 D CA 1.811 55.858 54.000 0.079 0.000 0.833 80 D CB -0.204 40.619 40.800 0.038 0.000 0.954 80 D HN 0.470 nan 8.370 nan 0.000 0.455 81 K N 0.880 121.313 120.400 0.054 0.000 2.057 81 K HA -0.003 4.311 4.320 -0.011 0.000 0.206 81 K C 2.014 178.671 176.600 0.095 0.000 1.050 81 K CA 0.760 57.081 56.287 0.056 0.000 0.935 81 K CB -0.528 31.989 32.500 0.029 0.000 0.715 81 K HN 0.123 nan 8.250 nan 0.000 0.439 82 I N 0.707 121.353 120.570 0.127 0.000 2.286 82 I HA -0.232 3.932 4.170 -0.011 0.000 0.248 82 I C 1.729 177.995 176.117 0.248 0.000 1.115 82 I CA 1.017 62.442 61.300 0.209 0.000 1.392 82 I CB -0.189 37.971 38.000 0.268 0.000 1.065 82 I HN 0.090 nan 8.210 nan 0.000 0.418 83 L N 0.559 121.928 121.223 0.243 0.000 2.610 83 L HA -0.046 4.287 4.340 -0.011 0.000 0.232 83 L C 1.695 178.627 176.870 0.104 0.000 1.149 83 L CA 0.326 55.264 54.840 0.163 0.000 0.872 83 L CB -0.647 41.491 42.059 0.132 0.000 0.992 83 L HN 0.311 nan 8.230 nan 0.000 0.447 84 N N 0.376 119.136 118.700 0.099 0.000 2.333 84 N HA -0.016 4.718 4.740 -0.011 0.000 0.178 84 N C 0.637 176.191 175.510 0.074 0.000 1.018 84 N CA 0.695 53.788 53.050 0.072 0.000 0.882 84 N CB 0.190 38.713 38.487 0.059 0.000 0.984 84 N HN 0.373 nan 8.380 nan 0.000 0.434 85 K N 0.000 120.457 120.400 0.095 0.000 2.780 85 K HA 0.000 4.314 4.320 -0.011 0.000 0.191 85 K CA 0.000 56.345 56.287 0.097 0.000 0.838 85 K CB 0.000 32.567 32.500 0.112 0.000 1.064 85 K HN 0.000 nan 8.250 nan 0.000 0.543