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 2z4k_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK AA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.034 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 V N 5.323 125.211 119.914 -0.043 0.000 2.455 2 V HA 0.906 5.026 4.120 0.000 0.000 0.273 2 V C -0.174 175.864 176.094 -0.092 0.000 1.045 2 V CA 1.197 63.434 62.300 -0.104 0.000 0.976 2 V CB 0.830 32.558 31.823 -0.157 0.000 0.993 2 V HN 0.999 nan 8.190 nan 0.000 0.475 3 T N 5.001 119.491 114.554 -0.107 0.000 2.865 3 T HA 0.682 5.032 4.350 0.000 0.000 0.294 3 T C -0.656 173.985 174.700 -0.099 0.000 1.119 3 T CA -0.868 61.185 62.100 -0.079 0.000 1.007 3 T CB 1.680 70.517 68.868 -0.050 0.000 1.225 3 T HN 0.551 nan 8.240 nan 0.000 0.515 4 I N 1.845 122.373 120.570 -0.069 0.000 2.378 4 I HA 0.658 4.828 4.170 0.000 0.000 0.291 4 I C 0.242 176.325 176.117 -0.057 0.000 0.992 4 I CA -1.010 60.251 61.300 -0.065 0.000 1.154 4 I CB 1.439 39.417 38.000 -0.037 0.000 1.315 4 I HN 0.801 nan 8.210 nan 0.000 0.448 5 R N 4.547 125.015 120.500 -0.054 0.000 2.870 5 R HA 0.810 5.150 4.340 0.000 0.000 0.262 5 R C -1.887 174.393 176.300 -0.033 0.000 1.112 5 R CA -1.134 54.935 56.100 -0.053 0.000 0.976 5 R CB 1.052 31.327 30.300 -0.042 0.000 1.261 5 R HN 0.209 nan 8.270 nan 0.000 0.453 6 L N 0.516 121.724 121.223 -0.024 0.000 2.331 6 L HA 0.788 5.128 4.340 0.000 0.000 0.275 6 L C -0.566 176.368 176.870 0.106 0.000 1.022 6 L CA -0.483 54.391 54.840 0.056 0.000 0.812 6 L CB 1.947 44.033 42.059 0.044 0.000 1.257 6 L HN 0.899 nan 8.230 nan 0.000 0.435 7 A N 2.394 125.258 122.820 0.074 0.000 2.343 7 A HA 0.641 4.961 4.320 0.000 0.000 0.308 7 A C -0.369 176.996 177.584 -0.364 0.000 1.092 7 A CA -0.727 51.246 52.037 -0.107 0.000 0.751 7 A CB 0.849 19.732 19.000 -0.195 0.000 1.203 7 A HN 0.682 nan 8.150 nan 0.000 0.452 8 R N 1.530 121.825 120.500 -0.342 0.000 2.522 8 R HA 0.218 4.558 4.340 0.000 0.000 0.284 8 R C -0.315 175.701 176.300 -0.472 0.000 1.032 8 R CA 0.383 56.158 56.100 -0.541 0.000 1.049 8 R CB 0.169 30.240 30.300 -0.380 0.000 0.956 8 R HN 0.907 nan 8.270 nan 0.000 0.422 9 H N 1.924 120.936 119.070 -0.097 0.000 3.734 9 H HA 0.147 4.703 4.556 0.000 0.000 0.253 9 H C 0.782 176.085 175.328 -0.041 0.000 1.072 9 H CA 0.408 56.434 56.048 -0.036 0.000 1.147 9 H CB 0.422 30.180 29.762 -0.007 0.000 1.495 9 H HN 0.769 nan 8.280 nan 0.000 0.588 10 G N 0.972 109.828 108.800 0.094 0.000 2.744 10 G HA2 0.332 4.292 3.960 0.000 0.000 0.257 10 G HA3 0.332 4.292 3.960 0.000 0.000 0.257 10 G C 0.558 175.471 174.900 0.022 0.000 1.244 10 G CA 0.355 45.498 45.100 0.072 0.000 0.916 10 G HN 0.376 nan 8.290 nan 0.000 0.564 11 A N -0.467 122.365 122.820 0.019 0.000 2.296 11 A HA 0.509 4.830 4.320 0.000 0.000 0.276 11 A C 0.964 178.553 177.584 0.008 0.000 1.356 11 A CA -0.256 51.786 52.037 0.009 0.000 0.825 11 A CB 0.158 19.162 19.000 0.007 0.000 1.308 11 A HN 0.613 nan 8.150 nan 0.000 0.515 12 K N -0.033 120.372 120.400 0.008 0.000 2.368 12 K HA 0.121 4.441 4.320 0.000 0.000 0.282 12 K C -0.080 176.529 176.600 0.016 0.000 1.035 12 K CA 0.520 56.813 56.287 0.010 0.000 0.973 12 K CB 0.189 32.695 32.500 0.010 0.000 0.957 12 K HN 0.663 nan 8.250 nan 0.000 0.474 13 K N 1.536 121.948 120.400 0.020 0.000 3.595 13 K HA -0.236 4.085 4.320 0.000 0.000 0.284 13 K C -0.228 176.393 176.600 0.035 0.000 1.150 13 K CA 1.769 58.073 56.287 0.029 0.000 1.056 13 K CB -0.542 31.973 32.500 0.025 0.000 1.354 13 K HN 0.654 nan 8.250 nan 0.000 0.448 14 R N 0.872 121.390 120.500 0.031 0.000 2.860 14 R HA 0.205 4.545 4.340 0.000 0.000 0.282 14 R C -2.497 173.830 176.300 0.045 0.000 1.408 14 R CA -1.515 54.611 56.100 0.042 0.000 1.636 14 R CB 1.105 31.429 30.300 0.040 0.000 1.187 14 R HN 0.126 nan 8.270 nan 0.000 0.611 15 P HA 0.107 nan 4.420 nan 0.000 0.277 15 P C -0.679 176.651 177.300 0.049 0.000 1.276 15 P CA -0.185 62.881 63.100 -0.055 0.000 0.788 15 P CB 0.813 32.388 31.700 -0.208 0.000 1.114 16 F N 0.044 119.865 119.950 -0.215 0.000 3.483 16 F HA 0.301 4.828 4.527 0.000 0.000 0.402 16 F C -1.207 174.579 175.800 -0.023 0.000 1.202 16 F CA -0.738 57.242 58.000 -0.033 0.000 1.337 16 F CB -0.160 38.846 39.000 0.011 0.000 2.157 16 F HN 0.068 nan 8.300 nan 0.000 0.723 17 Y N 2.287 122.711 120.300 0.207 0.000 2.457 17 Y HA 0.373 4.923 4.550 0.000 0.000 0.341 17 Y C 0.557 176.642 175.900 0.310 0.000 1.240 17 Y CA 0.200 58.423 58.100 0.206 0.000 1.437 17 Y CB 0.557 39.136 38.460 0.197 0.000 1.328 17 Y HN 0.536 nan 8.280 nan 0.000 0.588 18 Q N 1.004 121.025 119.800 0.368 0.000 2.292 18 Q HA 0.497 4.838 4.340 0.000 0.000 0.270 18 Q C -1.772 174.334 176.000 0.177 0.000 1.024 18 Q CA -0.627 55.386 55.803 0.350 0.000 0.768 18 Q CB 1.442 30.407 28.738 0.377 0.000 1.250 18 Q HN 0.579 nan 8.270 nan 0.000 0.447 19 V N 4.261 124.271 119.914 0.160 0.000 2.479 19 V HA 0.340 4.460 4.120 0.000 0.000 0.281 19 V C -0.269 175.828 176.094 0.006 0.000 1.031 19 V CA -0.015 62.319 62.300 0.057 0.000 1.038 19 V CB 0.964 32.813 31.823 0.043 0.000 0.981 19 V HN 0.596 nan 8.190 nan 0.000 0.478 20 V N 6.275 126.158 119.914 -0.051 0.000 2.932 20 V HA 0.507 4.627 4.120 0.000 0.000 0.307 20 V C -0.603 175.434 176.094 -0.096 0.000 1.147 20 V CA -0.493 61.738 62.300 -0.114 0.000 0.951 20 V CB 2.689 34.323 31.823 -0.314 0.000 1.031 20 V HN 0.543 nan 8.190 nan 0.000 0.426 21 V N 6.495 126.337 119.914 -0.120 0.000 2.432 21 V HA 0.857 4.977 4.120 0.000 0.000 0.271 21 V C 0.639 176.596 176.094 -0.229 0.000 1.046 21 V CA 0.854 62.999 62.300 -0.257 0.000 0.945 21 V CB 0.455 31.933 31.823 -0.576 0.000 0.992 21 V HN 1.312 nan 8.190 nan 0.000 0.471 22 A N 4.070 126.780 122.820 -0.184 0.000 2.529 22 A HA 0.612 4.932 4.320 0.000 0.000 0.296 22 A C -1.046 176.469 177.584 -0.116 0.000 1.205 22 A CA -0.637 51.339 52.037 -0.101 0.000 0.671 22 A CB 1.282 20.314 19.000 0.054 0.000 1.301 22 A HN 0.636 nan 8.150 nan 0.000 0.450 23 D N 0.317 120.677 120.400 -0.067 0.000 2.264 23 D HA 0.294 4.935 4.640 0.000 0.000 0.250 23 D C 1.547 177.829 176.300 -0.029 0.000 1.113 23 D CA 0.583 54.551 54.000 -0.053 0.000 0.871 23 D CB 1.643 42.421 40.800 -0.037 0.000 1.167 23 D HN 0.564 nan 8.370 nan 0.000 0.447 24 S N 4.924 120.607 115.700 -0.029 0.000 2.368 24 S HA -0.305 4.166 4.470 0.000 0.000 0.226 24 S C 1.683 176.278 174.600 -0.008 0.000 1.044 24 S CA 1.023 59.212 58.200 -0.018 0.000 1.062 24 S CB -0.238 62.951 63.200 -0.018 0.000 0.931 24 S HN 0.571 nan 8.310 nan 0.000 0.440 25 R N 2.266 122.762 120.500 -0.008 0.000 2.261 25 R HA 0.159 4.499 4.340 0.000 0.000 0.236 25 R C 0.259 176.560 176.300 0.002 0.000 1.141 25 R CA 0.753 56.851 56.100 -0.003 0.000 1.001 25 R CB -1.159 29.139 30.300 -0.003 0.000 0.866 25 R HN 0.574 nan 8.270 nan 0.000 0.468 26 N N 0.439 119.141 118.700 0.004 0.000 2.497 26 N HA 0.257 4.997 4.740 0.000 0.000 0.271 26 N C -0.641 174.884 175.510 0.026 0.000 1.142 26 N CA 0.135 53.194 53.050 0.015 0.000 0.965 26 N CB 0.897 39.396 38.487 0.020 0.000 1.077 26 N HN 0.243 nan 8.380 nan 0.000 0.462 27 A N 2.316 125.154 122.820 0.030 0.000 2.555 27 A HA 0.004 4.324 4.320 0.000 0.000 0.233 27 A C 1.139 178.754 177.584 0.051 0.000 1.060 27 A CA -0.149 51.909 52.037 0.035 0.000 0.759 27 A CB 0.304 19.326 19.000 0.036 0.000 0.995 27 A HN 0.885 nan 8.150 nan 0.000 0.506 28 R N 2.442 122.966 120.500 0.041 0.000 2.326 28 R HA -0.214 4.126 4.340 0.000 0.000 0.216 28 R C 0.965 177.304 176.300 0.065 0.000 1.064 28 R CA 2.155 58.280 56.100 0.042 0.000 0.827 28 R CB -1.096 29.222 30.300 0.029 0.000 0.809 28 R HN 0.765 nan 8.270 nan 0.000 0.430 29 N N 1.431 120.167 118.700 0.060 0.000 2.609 29 N HA 0.003 4.743 4.740 0.000 0.000 0.190 29 N C 0.951 176.577 175.510 0.193 0.000 1.157 29 N CA 1.045 54.166 53.050 0.119 0.000 0.918 29 N CB -0.357 38.196 38.487 0.110 0.000 0.978 29 N HN 0.513 nan 8.380 nan 0.000 0.448 30 G N 1.031 109.917 108.800 0.143 0.000 2.447 30 G HA2 -0.009 3.951 3.960 0.000 0.000 0.269 30 G HA3 -0.009 3.951 3.960 0.000 0.000 0.269 30 G C 0.298 175.304 174.900 0.177 0.000 1.455 30 G CA -0.500 44.676 45.100 0.126 0.000 1.061 30 G HN 0.290 nan 8.290 nan 0.000 0.545 31 R N -1.002 119.534 120.500 0.061 0.000 2.784 31 R HA 0.359 4.699 4.340 0.000 0.000 0.266 31 R C -0.681 175.649 176.300 0.051 0.000 1.044 31 R CA 0.207 56.267 56.100 -0.065 0.000 1.151 31 R CB 0.112 30.349 30.300 -0.105 0.000 1.037 31 R HN 0.497 nan 8.270 nan 0.000 0.478 32 F N -0.224 119.726 119.950 -0.000 0.000 2.715 32 F HA 0.425 4.952 4.527 0.000 0.000 0.318 32 F C 0.239 176.020 175.800 -0.032 0.000 1.141 32 F CA -1.211 56.774 58.000 -0.024 0.000 0.950 32 F CB 0.718 39.715 39.000 -0.005 0.000 1.374 32 F HN 0.253 nan 8.300 nan 0.000 0.477 33 I N 0.071 120.756 120.570 0.191 0.000 2.429 33 I HA 0.104 4.274 4.170 0.000 0.000 0.247 33 I C -0.192 176.082 176.117 0.261 0.000 1.099 33 I CA 0.822 62.177 61.300 0.092 0.000 1.422 33 I CB 0.060 37.979 38.000 -0.135 0.000 1.112 33 I HN 0.769 nan 8.210 nan 0.000 0.430 34 E N 0.955 121.358 120.200 0.338 0.000 2.381 34 E HA 0.263 4.613 4.350 0.000 0.000 0.286 34 E C -0.650 176.054 176.600 0.174 0.000 0.960 34 E CA -0.863 55.742 56.400 0.343 0.000 0.793 34 E CB 1.380 31.282 29.700 0.335 0.000 1.225 34 E HN -0.098 nan 8.360 nan 0.000 0.420 35 R N 2.977 123.532 120.500 0.091 0.000 2.248 35 R HA 0.288 4.628 4.340 0.000 0.000 0.337 35 R C -1.363 174.969 176.300 0.053 0.000 1.085 35 R CA -0.265 55.785 56.100 -0.083 0.000 0.934 35 R CB 1.067 31.274 30.300 -0.156 0.000 1.034 35 R HN 0.467 nan 8.270 nan 0.000 0.465 36 V N 5.218 125.170 119.914 0.063 0.000 2.325 36 V HA 0.624 4.744 4.120 0.000 0.000 0.280 36 V C -0.245 175.912 176.094 0.106 0.000 1.016 36 V CA 0.685 63.052 62.300 0.112 0.000 0.818 36 V CB 0.766 32.680 31.823 0.152 0.000 1.019 36 V HN 1.041 nan 8.190 nan 0.000 0.434 37 G N 5.873 114.758 108.800 0.141 0.000 2.733 37 G HA2 0.016 3.976 3.960 0.000 0.000 0.686 37 G HA3 0.016 3.976 3.960 0.000 0.000 0.686 37 G C -1.075 173.968 174.900 0.238 0.000 1.373 37 G CA -0.044 45.147 45.100 0.151 0.000 0.838 37 G HN 2.162 nan 8.290 nan 0.000 0.588 38 F N -0.235 119.793 119.950 0.129 0.000 2.675 38 F HA 0.947 5.475 4.527 0.000 0.000 0.324 38 F C -0.902 175.008 175.800 0.184 0.000 1.106 38 F CA -2.040 56.071 58.000 0.184 0.000 0.970 38 F CB 1.776 40.933 39.000 0.261 0.000 1.385 38 F HN 1.044 nan 8.300 nan 0.000 0.489 39 F N 1.923 121.882 119.950 0.015 0.000 2.631 39 F HA 0.611 5.138 4.527 0.000 0.000 0.308 39 F C -1.951 173.664 175.800 -0.307 0.000 1.097 39 F CA -0.758 57.101 58.000 -0.236 0.000 0.952 39 F CB 2.095 41.010 39.000 -0.141 0.000 1.307 39 F HN 0.818 nan 8.300 nan 0.000 0.450 40 N N 4.678 122.438 118.700 -1.566 0.000 2.572 40 N HA 0.429 5.169 4.740 0.000 0.000 0.287 40 N C -2.876 171.914 175.510 -1.200 0.000 1.136 40 N CA -1.590 50.724 53.050 -1.228 0.000 0.900 40 N CB 2.526 40.546 38.487 -0.779 0.000 1.484 40 N HN 0.289 nan 8.380 nan 0.000 0.526 41 P HA 0.177 nan 4.420 nan 0.000 0.249 41 P C -0.187 177.043 177.300 -0.118 0.000 1.593 41 P CA 0.052 62.995 63.100 -0.261 0.000 0.896 41 P CB 0.253 32.044 31.700 0.151 0.000 1.581 42 I N -0.970 119.501 120.570 -0.165 0.000 3.694 42 I HA 0.269 4.439 4.170 0.000 0.000 0.259 42 I C 1.385 177.465 176.117 -0.063 0.000 1.070 42 I CA 0.386 61.646 61.300 -0.067 0.000 1.833 42 I CB -1.050 36.936 38.000 -0.022 0.000 1.648 42 I HN 0.058 nan 8.210 nan 0.000 0.431 43 A N 1.754 124.538 122.820 -0.060 0.000 6.069 43 A HA -0.207 4.113 4.320 0.000 0.000 0.278 43 A C 0.626 178.205 177.584 -0.007 0.000 2.017 43 A CA 2.075 54.095 52.037 -0.029 0.000 0.717 43 A CB -1.718 17.250 19.000 -0.054 0.000 1.159 43 A HN 1.339 nan 8.150 nan 0.000 0.378 44 S N -2.500 113.199 115.700 -0.002 0.000 2.906 44 S HA 0.416 4.886 4.470 0.000 0.000 0.195 44 S C -0.116 174.486 174.600 0.004 0.000 0.778 44 S CA 1.203 59.405 58.200 0.003 0.000 0.980 44 S CB 0.374 63.579 63.200 0.010 0.000 1.469 44 S HN 2.352 nan 8.310 nan 0.000 0.550 45 E N 2.627 122.827 120.200 0.000 0.000 2.586 45 E HA -0.217 4.133 4.350 0.000 0.000 0.259 45 E C 0.355 176.961 176.600 0.010 0.000 1.107 45 E CA 1.347 57.748 56.400 0.003 0.000 0.754 45 E CB -1.733 27.969 29.700 0.003 0.000 1.335 45 E HN 1.010 nan 8.360 nan 0.000 0.411 46 K N 0.216 120.625 120.400 0.015 0.000 2.743 46 K HA 0.071 4.391 4.320 0.000 0.000 0.219 46 K C 0.487 177.105 176.600 0.030 0.000 1.003 46 K CA 0.648 56.949 56.287 0.024 0.000 1.156 46 K CB 0.234 32.753 32.500 0.032 0.000 0.932 46 K HN -0.027 nan 8.250 nan 0.000 0.490 47 E N -0.723 119.491 120.200 0.023 0.000 3.680 47 E HA -0.245 4.105 4.350 0.000 0.000 0.309 47 E C -0.418 176.204 176.600 0.037 0.000 0.793 47 E CA 1.984 58.399 56.400 0.026 0.000 1.083 47 E CB -0.791 28.925 29.700 0.027 0.000 1.548 47 E HN 0.730 nan 8.360 nan 0.000 0.456 48 E N -2.694 117.535 120.200 0.049 0.000 2.449 48 E HA 0.732 5.082 4.350 0.000 0.000 0.278 48 E C 0.494 177.134 176.600 0.068 0.000 0.992 48 E CA -0.032 56.417 56.400 0.082 0.000 0.807 48 E CB 1.653 31.441 29.700 0.146 0.000 1.350 48 E HN 0.120 nan 8.360 nan 0.000 0.462 49 G N 0.160 109.008 108.800 0.080 0.000 3.987 49 G HA2 0.083 4.044 3.960 0.000 0.000 0.220 49 G HA3 0.083 4.044 3.960 0.000 0.000 0.220 49 G C -0.478 174.247 174.900 -0.292 0.000 0.871 49 G CA 0.242 45.326 45.100 -0.027 0.000 0.881 49 G HN 0.564 nan 8.290 nan 0.000 0.674 50 T N -0.040 114.260 114.554 -0.424 0.000 3.159 50 T HA 0.676 5.026 4.350 0.000 0.000 0.343 50 T C -0.707 173.636 174.700 -0.595 0.000 1.364 50 T CA -0.554 61.164 62.100 -0.636 0.000 1.102 50 T CB 2.812 71.571 68.868 -0.181 0.000 1.263 50 T HN 0.355 nan 8.240 nan 0.000 0.477 51 R N 1.218 121.270 120.500 -0.746 0.000 3.236 51 R HA 0.926 5.266 4.340 0.000 0.000 0.234 51 R C -0.402 175.806 176.300 -0.152 0.000 1.541 51 R CA -0.651 55.257 56.100 -0.320 0.000 1.038 51 R CB 0.587 30.793 30.300 -0.156 0.000 1.587 51 R HN 0.437 nan 8.270 nan 0.000 0.515 52 L N -1.395 119.806 121.223 -0.037 0.000 2.203 52 L HA 0.134 4.474 4.340 0.000 0.000 0.254 52 L C -1.392 175.502 176.870 0.042 0.000 1.162 52 L CA 0.793 55.633 54.840 -0.000 0.000 1.407 52 L CB 0.150 42.199 42.059 -0.017 0.000 2.645 52 L HN 0.736 nan 8.230 nan 0.000 0.525 53 D N 0.721 121.148 120.400 0.045 0.000 2.956 53 D HA -0.205 4.435 4.640 0.000 0.000 0.240 53 D C 1.095 177.430 176.300 0.058 0.000 1.141 53 D CA 0.977 55.012 54.000 0.059 0.000 0.820 53 D CB -0.903 39.946 40.800 0.082 0.000 0.988 53 D HN 0.421 nan 8.370 nan 0.000 0.417 54 L N 0.874 122.122 121.223 0.042 0.000 2.064 54 L HA -0.268 4.072 4.340 0.000 0.000 0.216 54 L C 2.161 179.062 176.870 0.053 0.000 1.077 54 L CA 2.251 57.116 54.840 0.042 0.000 0.766 54 L CB -0.449 41.626 42.059 0.027 0.000 0.890 54 L HN 0.305 nan 8.230 nan 0.000 0.435 55 D N -0.637 119.791 120.400 0.045 0.000 2.103 55 D HA -0.191 4.450 4.640 0.000 0.000 0.190 55 D C 2.392 178.729 176.300 0.060 0.000 0.997 55 D CA 1.184 55.207 54.000 0.039 0.000 0.833 55 D CB -0.053 40.760 40.800 0.022 0.000 0.961 55 D HN 0.102 nan 8.370 nan 0.000 0.447 56 R N 0.301 120.849 120.500 0.079 0.000 2.073 56 R HA -0.053 4.287 4.340 0.000 0.000 0.234 56 R C 2.304 178.729 176.300 0.208 0.000 1.134 56 R CA 0.508 56.684 56.100 0.127 0.000 0.952 56 R CB -0.859 29.531 30.300 0.150 0.000 0.850 56 R HN 0.301 nan 8.270 nan 0.000 0.433 57 I N 0.990 121.665 120.570 0.175 0.000 2.118 57 I HA -0.282 3.888 4.170 0.000 0.000 0.241 57 I C 2.422 178.647 176.117 0.180 0.000 1.070 57 I CA 1.617 63.028 61.300 0.184 0.000 1.327 57 I CB -1.494 36.570 38.000 0.107 0.000 1.034 57 I HN 0.073 nan 8.210 nan 0.000 0.405 58 A N 0.151 123.046 122.820 0.124 0.000 1.859 58 A HA -0.336 3.984 4.320 0.000 0.000 0.217 58 A C 2.280 179.926 177.584 0.104 0.000 1.198 58 A CA 2.421 54.516 52.037 0.096 0.000 0.629 58 A CB -1.279 17.762 19.000 0.068 0.000 0.830 58 A HN 0.564 nan 8.150 nan 0.000 0.446 59 H N -1.662 117.395 119.070 -0.022 0.000 2.272 59 H HA -0.272 4.284 4.556 0.000 0.000 0.289 59 H C 1.867 177.114 175.328 -0.134 0.000 1.100 59 H CA 2.625 58.590 56.048 -0.139 0.000 1.209 59 H CB -0.585 29.012 29.762 -0.276 0.000 1.348 59 H HN 0.693 nan 8.280 nan 0.000 0.481 60 W N -0.410 120.870 121.300 -0.033 0.000 2.378 60 W HA -0.143 4.517 4.660 0.000 0.000 0.313 60 W C 2.820 179.296 176.519 -0.072 0.000 1.197 60 W CA 1.263 58.553 57.345 -0.091 0.000 1.304 60 W CB -0.667 28.794 29.460 0.001 0.000 1.148 60 W HN 0.016 nan 8.180 nan 0.000 0.494 61 V N 0.758 120.802 119.914 0.215 0.000 2.250 61 V HA -0.316 3.804 4.120 0.000 0.000 0.250 61 V C 2.256 178.386 176.094 0.060 0.000 1.060 61 V CA 2.174 64.543 62.300 0.114 0.000 1.030 61 V CB -1.805 30.067 31.823 0.082 0.000 0.643 61 V HN 0.426 nan 8.190 nan 0.000 0.445 62 G N -1.540 107.275 108.800 0.025 0.000 2.625 62 G HA2 -0.162 3.798 3.960 0.000 0.000 0.214 62 G HA3 -0.162 3.798 3.960 0.000 0.000 0.214 62 G C 1.214 176.093 174.900 -0.036 0.000 1.132 62 G CA 0.197 45.293 45.100 -0.007 0.000 0.782 62 G HN 0.603 nan 8.290 nan 0.000 0.538 63 Q N -0.548 119.223 119.800 -0.048 0.000 2.201 63 Q HA 0.336 4.677 4.340 0.000 0.000 0.217 63 Q C 1.437 177.464 176.000 0.046 0.000 0.860 63 Q CA 0.204 55.971 55.803 -0.060 0.000 0.984 63 Q CB 0.705 29.311 28.738 -0.220 0.000 1.095 63 Q HN 0.432 nan 8.270 nan 0.000 0.477 64 G N 0.440 109.273 108.800 0.054 0.000 2.195 64 G HA2 -0.266 3.695 3.960 0.000 0.000 0.224 64 G HA3 -0.266 3.695 3.960 0.000 0.000 0.224 64 G C 0.357 175.302 174.900 0.075 0.000 0.990 64 G CA -0.162 44.975 45.100 0.061 0.000 0.639 64 G HN 0.516 nan 8.290 nan 0.000 0.514 65 A N 0.237 123.129 122.820 0.120 0.000 2.425 65 A HA 0.710 5.030 4.320 0.000 0.000 0.242 65 A C 1.113 178.725 177.584 0.046 0.000 1.077 65 A CA 1.622 53.714 52.037 0.092 0.000 0.781 65 A CB 0.342 19.444 19.000 0.170 0.000 1.020 65 A HN 0.740 nan 8.150 nan 0.000 0.494 66 T N -0.176 114.385 114.554 0.012 0.000 3.160 66 T HA 0.619 4.969 4.350 0.000 0.000 0.251 66 T C -0.404 174.293 174.700 -0.005 0.000 1.088 66 T CA 0.428 62.528 62.100 0.000 0.000 1.119 66 T CB 0.066 68.926 68.868 -0.013 0.000 2.590 66 T HN 1.223 nan 8.240 nan 0.000 0.482 67 I N 0.751 121.307 120.570 -0.022 0.000 2.710 67 I HA 0.237 4.407 4.170 0.000 0.000 0.288 67 I C -0.557 175.532 176.117 -0.047 0.000 1.683 67 I CA -0.274 61.006 61.300 -0.033 0.000 1.107 67 I CB 0.686 38.672 38.000 -0.025 0.000 1.590 67 I HN 0.663 nan 8.210 nan 0.000 0.448 68 S N 4.973 120.636 115.700 -0.061 0.000 2.584 68 S HA 0.236 4.706 4.470 0.000 0.000 0.270 68 S C 0.791 175.339 174.600 -0.086 0.000 1.346 68 S CA 0.385 58.542 58.200 -0.073 0.000 1.018 68 S CB 0.817 63.965 63.200 -0.086 0.000 0.899 68 S HN 0.639 nan 8.310 nan 0.000 0.542 69 D N 1.824 122.173 120.400 -0.085 0.000 2.106 69 D HA -0.157 4.483 4.640 0.000 0.000 0.191 69 D C 1.970 178.195 176.300 -0.124 0.000 0.997 69 D CA 1.577 55.523 54.000 -0.090 0.000 0.834 69 D CB -0.401 40.351 40.800 -0.080 0.000 0.956 69 D HN 0.598 nan 8.370 nan 0.000 0.448 70 R N 1.218 121.620 120.500 -0.162 0.000 2.088 70 R HA -0.125 4.215 4.340 0.000 0.000 0.232 70 R C 2.322 178.463 176.300 -0.265 0.000 1.136 70 R CA 1.406 57.364 56.100 -0.236 0.000 0.926 70 R CB -1.177 28.937 30.300 -0.310 0.000 0.837 70 R HN 0.142 nan 8.270 nan 0.000 0.429 71 V N 0.791 120.553 119.914 -0.252 0.000 2.278 71 V HA -0.278 3.842 4.120 0.000 0.000 0.251 71 V C 2.108 178.106 176.094 -0.160 0.000 1.062 71 V CA 2.604 64.768 62.300 -0.227 0.000 1.038 71 V CB -1.029 30.700 31.823 -0.157 0.000 0.646 71 V HN 0.538 nan 8.190 nan 0.000 0.447 72 A N -0.114 122.633 122.820 -0.121 0.000 1.917 72 A HA -0.184 4.136 4.320 0.000 0.000 0.219 72 A C 2.488 180.018 177.584 -0.090 0.000 1.182 72 A CA 2.774 54.760 52.037 -0.085 0.000 0.633 72 A CB -1.223 17.735 19.000 -0.069 0.000 0.819 72 A HN 1.026 nan 8.150 nan 0.000 0.448 73 A N -0.221 122.529 122.820 -0.115 0.000 1.908 73 A HA -0.086 4.234 4.320 0.000 0.000 0.218 73 A C 2.163 179.682 177.584 -0.107 0.000 1.181 73 A CA 1.560 53.533 52.037 -0.107 0.000 0.627 73 A CB -0.676 18.248 19.000 -0.127 0.000 0.818 73 A HN 0.510 nan 8.150 nan 0.000 0.445 74 L N -0.421 120.712 121.223 -0.150 0.000 2.043 74 L HA -0.247 4.093 4.340 0.000 0.000 0.212 74 L C 2.482 179.307 176.870 -0.076 0.000 1.075 74 L CA 1.563 56.327 54.840 -0.127 0.000 0.752 74 L CB -0.780 41.168 42.059 -0.186 0.000 0.891 74 L HN 0.415 nan 8.230 nan 0.000 0.432 75 I N -0.343 120.184 120.570 -0.071 0.000 2.194 75 I HA -0.298 3.872 4.170 0.000 0.000 0.246 75 I C 2.461 178.558 176.117 -0.034 0.000 1.093 75 I CA 1.286 62.560 61.300 -0.044 0.000 1.355 75 I CB -0.396 37.584 38.000 -0.035 0.000 1.046 75 I HN 0.246 nan 8.210 nan 0.000 0.413 76 K N 0.784 121.161 120.400 -0.038 0.000 2.166 76 K HA 0.006 4.326 4.320 0.000 0.000 0.201 76 K C 1.789 178.373 176.600 -0.028 0.000 1.052 76 K CA 0.794 57.063 56.287 -0.029 0.000 0.969 76 K CB -0.406 32.076 32.500 -0.030 0.000 0.761 76 K HN 0.371 nan 8.250 nan 0.000 0.459 77 E N 0.922 121.101 120.200 -0.034 0.000 2.333 77 E HA -0.117 4.233 4.350 0.000 0.000 0.200 77 E C 0.334 176.923 176.600 -0.019 0.000 1.010 77 E CA 0.423 56.808 56.400 -0.026 0.000 0.841 77 E CB 0.105 29.789 29.700 -0.028 0.000 0.757 77 E HN -0.090 nan 8.360 nan 0.000 0.508 78 V N 2.598 122.500 119.914 -0.021 0.000 2.398 78 V HA 0.092 4.212 4.120 0.000 0.000 0.286 78 V C -0.847 175.239 176.094 -0.013 0.000 1.026 78 V CA -1.060 61.230 62.300 -0.017 0.000 0.868 78 V CB 1.243 33.053 31.823 -0.021 0.000 0.982 78 V HN 0.117 nan 8.190 nan 0.000 0.443 79 N N 5.885 124.579 118.700 -0.009 0.000 2.355 79 N HA -0.082 4.658 4.740 0.000 0.000 0.282 79 N C 0.606 176.113 175.510 -0.005 0.000 1.374 79 N CA 0.411 53.457 53.050 -0.007 0.000 0.929 79 N CB 0.573 39.058 38.487 -0.004 0.000 1.278 79 N HN 0.786 nan 8.380 nan 0.000 0.491 80 K N 2.028 122.425 120.400 -0.006 0.000 2.262 80 K HA 0.086 4.406 4.320 0.000 0.000 0.200 80 K C 1.617 178.217 176.600 0.000 0.000 1.049 80 K CA 0.372 56.657 56.287 -0.003 0.000 0.979 80 K CB 0.135 32.633 32.500 -0.004 0.000 0.773 80 K HN 0.464 nan 8.250 nan 0.000 0.474 81 A N 0.923 123.743 122.820 -0.001 0.000 2.067 81 A HA 0.158 4.478 4.320 0.000 0.000 0.219 81 A C 1.074 178.659 177.584 0.002 0.000 1.158 81 A CA 1.149 53.186 52.037 0.001 0.000 0.661 81 A CB -0.293 18.707 19.000 -0.000 0.000 0.801 81 A HN 0.417 nan 8.150 nan 0.000 0.452 82 A N 0.000 122.821 122.820 0.001 0.000 2.254 82 A HA 0.000 4.320 4.320 0.000 0.000 0.244 82 A CA 0.000 52.039 52.037 0.003 0.000 0.836 82 A CB 0.000 19.001 19.000 0.002 0.000 0.831 82 A HN 0.000 nan 8.150 nan 0.000 0.486