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 2zzs_1_C DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS L 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 22 G C 0.000 174.915 174.900 0.025 0.000 0.946 22 G CA 0.000 45.114 45.100 0.024 0.000 0.502 23 D N -0.151 120.262 120.400 0.022 0.000 2.414 23 D HA 0.603 5.243 4.640 -0.001 0.000 0.232 23 D C 1.176 177.492 176.300 0.026 0.000 1.070 23 D CA 0.258 54.268 54.000 0.018 0.000 0.839 23 D CB 1.396 42.199 40.800 0.006 0.000 1.079 23 D HN 0.593 nan 8.370 nan 0.000 0.521 24 A N 3.912 126.759 122.820 0.044 0.000 1.940 24 A HA -0.017 4.303 4.320 -0.001 0.000 0.219 24 A C 2.078 179.694 177.584 0.053 0.000 1.176 24 A CA 1.915 54.005 52.037 0.088 0.000 0.631 24 A CB -0.635 18.424 19.000 0.098 0.000 0.814 24 A HN 0.661 nan 8.150 nan 0.000 0.446 25 A N -0.199 122.626 122.820 0.009 0.000 1.873 25 A HA 0.196 4.515 4.320 -0.001 0.000 0.215 25 A C 2.509 180.040 177.584 -0.088 0.000 1.186 25 A CA 1.984 53.999 52.037 -0.038 0.000 0.616 25 A CB -1.027 17.959 19.000 -0.023 0.000 0.823 25 A HN 1.077 nan 8.150 nan 0.000 0.442 26 A N -0.465 122.319 122.820 -0.059 0.000 1.933 26 A HA 0.118 4.438 4.320 -0.001 0.000 0.218 26 A C 2.363 179.881 177.584 -0.110 0.000 1.175 26 A CA 1.908 53.904 52.037 -0.069 0.000 0.628 26 A CB -1.297 17.681 19.000 -0.036 0.000 0.814 26 A HN 0.707 nan 8.150 nan 0.000 0.444 27 G N -1.174 107.563 108.800 -0.105 0.000 2.418 27 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 27 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 27 G C 1.624 176.227 174.900 -0.496 0.000 1.158 27 G CA 0.998 46.011 45.100 -0.146 0.000 0.771 27 G HN 0.470 nan 8.290 nan 0.000 0.545 28 Q N 0.752 120.118 119.800 -0.722 0.000 2.096 28 Q HA -0.115 4.225 4.340 -0.001 0.000 0.204 28 Q C 2.812 178.474 176.000 -0.563 0.000 0.982 28 Q CA 1.867 57.002 55.803 -1.112 0.000 0.850 28 Q CB -0.516 27.821 28.738 -0.669 0.000 0.901 28 Q HN 0.384 nan 8.270 nan 0.000 0.422 29 A N 0.666 123.296 122.820 -0.315 0.000 1.902 29 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 29 A C 2.093 179.584 177.584 -0.156 0.000 1.181 29 A CA 1.941 53.866 52.037 -0.186 0.000 0.623 29 A CB -0.414 18.514 19.000 -0.120 0.000 0.818 29 A HN 0.294 nan 8.150 nan 0.000 0.443 30 K N 0.143 120.449 120.400 -0.156 0.000 2.288 30 K HA 0.154 4.474 4.320 -0.001 0.000 0.201 30 K C 1.649 178.205 176.600 -0.073 0.000 1.048 30 K CA 1.154 57.388 56.287 -0.088 0.000 0.956 30 K CB -0.417 32.049 32.500 -0.057 0.000 0.746 30 K HN 0.317 nan 8.250 nan 0.000 0.461 31 A N 0.150 122.877 122.820 -0.155 0.000 2.239 31 A HA 0.120 4.439 4.320 -0.001 0.000 0.209 31 A C 2.097 179.689 177.584 0.013 0.000 1.171 31 A CA 1.163 53.166 52.037 -0.058 0.000 0.768 31 A CB -0.706 18.150 19.000 -0.240 0.000 0.790 31 A HN 0.370 nan 8.150 nan 0.000 0.478 32 A N -0.392 122.410 122.820 -0.031 0.000 1.892 32 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 32 A C 2.259 179.868 177.584 0.041 0.000 1.188 32 A CA 1.949 53.987 52.037 0.002 0.000 0.631 32 A CB -1.092 17.898 19.000 -0.016 0.000 0.822 32 A HN 0.871 nan 8.150 nan 0.000 0.447 33 V N -0.422 119.516 119.914 0.040 0.000 2.626 33 V HA -0.237 3.883 4.120 -0.001 0.000 0.252 33 V C 2.301 178.445 176.094 0.084 0.000 1.067 33 V CA 2.276 64.605 62.300 0.049 0.000 1.081 33 V CB -0.823 31.020 31.823 0.033 0.000 0.686 33 V HN 0.716 nan 8.190 nan 0.000 0.468 34 C N 0.311 119.692 119.300 0.135 0.000 2.446 34 C HA 0.126 4.586 4.460 -0.001 0.000 0.279 34 C C 3.005 178.128 174.990 0.222 0.000 1.366 34 C CA 0.456 59.603 59.018 0.215 0.000 1.763 34 C CB -1.544 26.387 27.740 0.318 0.000 1.929 34 C HN 0.683 nan 8.230 nan 0.000 0.509 35 A N 1.233 124.165 122.820 0.186 0.000 1.940 35 A HA 0.035 4.355 4.320 -0.001 0.000 0.219 35 A C 2.406 180.065 177.584 0.124 0.000 1.176 35 A CA 1.980 54.121 52.037 0.174 0.000 0.631 35 A CB -0.842 18.237 19.000 0.132 0.000 0.814 35 A HN 0.579 nan 8.150 nan 0.000 0.446 36 A N -1.353 121.521 122.820 0.090 0.000 1.948 36 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 36 A C 2.169 179.795 177.584 0.070 0.000 1.177 36 A CA 1.994 54.070 52.037 0.065 0.000 0.636 36 A CB -0.917 18.113 19.000 0.048 0.000 0.815 36 A HN 0.645 nan 8.150 nan 0.000 0.449 37 C N -3.202 116.129 119.300 0.052 0.000 2.689 37 C HA 0.249 4.708 4.460 -0.001 0.000 0.336 37 C C 2.036 177.004 174.990 -0.037 0.000 1.304 37 C CA 0.205 59.244 59.018 0.035 0.000 1.860 37 C CB -0.806 26.816 27.740 -0.197 0.000 2.405 37 C HN 0.680 nan 8.230 nan 0.000 0.557 38 H N 0.711 119.844 119.070 0.105 0.000 2.586 38 H HA 0.321 4.877 4.556 -0.000 0.000 0.273 38 H C 1.285 176.666 175.328 0.089 0.000 0.997 38 H CA 1.227 57.315 56.048 0.067 0.000 1.177 38 H CB 0.247 29.986 29.762 -0.038 0.000 1.471 38 H HN 0.557 nan 8.280 nan 0.000 0.538 39 G N 0.150 109.064 108.800 0.190 0.000 2.690 39 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.686 39 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.686 39 G C 0.961 175.972 174.900 0.185 0.000 1.277 39 G CA -0.040 45.152 45.100 0.153 0.000 0.799 39 G HN 0.374 nan 8.290 nan 0.000 0.613 40 A N 0.192 123.097 122.820 0.143 0.000 1.894 40 A HA -0.107 4.213 4.320 -0.001 0.000 0.220 40 A C 1.746 179.454 177.584 0.206 0.000 1.237 40 A CA 2.916 55.041 52.037 0.147 0.000 0.660 40 A CB -0.322 18.738 19.000 0.101 0.000 0.835 40 A HN 0.914 nan 8.150 nan 0.000 0.461 41 D N -2.331 118.183 120.400 0.190 0.000 2.559 41 D HA 0.404 5.044 4.640 -0.001 0.000 0.234 41 D C 0.999 177.469 176.300 0.283 0.000 1.226 41 D CA 0.967 55.091 54.000 0.206 0.000 0.830 41 D CB 0.076 40.940 40.800 0.106 0.000 1.028 41 D HN 0.687 nan 8.370 nan 0.000 0.492 42 G N 1.053 110.064 108.800 0.352 0.000 2.162 42 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.260 42 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.260 42 G C 0.275 175.246 174.900 0.117 0.000 0.976 42 G CA -0.427 44.807 45.100 0.223 0.000 0.655 42 G HN 0.248 nan 8.290 nan 0.000 0.533 43 N N 1.647 120.420 118.700 0.122 0.000 2.508 43 N HA 0.532 5.271 4.740 -0.001 0.000 0.253 43 N C 0.627 176.193 175.510 0.093 0.000 1.145 43 N CA 0.836 53.938 53.050 0.086 0.000 0.973 43 N CB 0.915 39.444 38.487 0.069 0.000 1.305 43 N HN 0.742 nan 8.380 nan 0.000 0.506 44 A N 1.278 124.159 122.820 0.101 0.000 2.407 44 A HA 0.304 4.624 4.320 -0.001 0.000 0.248 44 A C 1.312 178.934 177.584 0.062 0.000 1.082 44 A CA -0.175 51.926 52.037 0.108 0.000 0.785 44 A CB 0.270 19.361 19.000 0.153 0.000 1.020 44 A HN 0.617 nan 8.150 nan 0.000 0.489 45 T N -0.302 114.274 114.554 0.037 0.000 2.971 45 T HA 0.265 4.615 4.350 -0.001 0.000 0.252 45 T C 0.409 175.083 174.700 -0.044 0.000 1.022 45 T CA 0.153 62.254 62.100 0.002 0.000 0.980 45 T CB -0.385 68.483 68.868 -0.001 0.000 1.044 45 T HN 0.386 nan 8.240 nan 0.000 0.501 46 I N 3.823 124.340 120.570 -0.089 0.000 2.436 46 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 46 I C -2.372 173.621 176.117 -0.208 0.000 1.083 46 I CA -2.449 58.708 61.300 -0.238 0.000 1.372 46 I CB 0.708 38.383 38.000 -0.542 0.000 1.408 46 I HN 0.002 nan 8.210 nan 0.000 0.516 47 P HA 0.083 nan 4.420 nan 0.000 0.265 47 P C 0.840 178.090 177.300 -0.083 0.000 1.193 47 P CA 0.504 63.553 63.100 -0.085 0.000 0.765 47 P CB 0.734 32.395 31.700 -0.064 0.000 0.823 48 G N 0.980 109.792 108.800 0.021 0.000 2.234 48 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.235 48 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.235 48 G C -0.340 174.737 174.900 0.295 0.000 0.997 48 G CA -0.393 44.775 45.100 0.113 0.000 0.623 48 G HN 0.407 nan 8.290 nan 0.000 0.514 49 Y N 2.254 122.543 120.300 -0.017 0.000 2.361 49 Y HA 0.608 5.158 4.550 -0.000 0.000 0.332 49 Y C -1.693 174.223 175.900 0.025 0.000 1.101 49 Y CA -3.159 54.920 58.100 -0.035 0.000 1.137 49 Y CB 1.491 39.881 38.460 -0.117 0.000 1.207 49 Y HN 0.047 nan 8.280 nan 0.000 0.463 50 P HA 0.198 nan 4.420 nan 0.000 0.284 50 P C -0.687 176.736 177.300 0.205 0.000 1.258 50 P CA -0.528 62.683 63.100 0.186 0.000 0.824 50 P CB 1.192 32.988 31.700 0.161 0.000 1.038 51 N N 1.494 120.260 118.700 0.110 0.000 2.530 51 N HA 0.129 4.869 4.740 -0.001 0.000 0.273 51 N C 0.940 176.438 175.510 -0.020 0.000 1.173 51 N CA -0.103 52.985 53.050 0.064 0.000 0.967 51 N CB 0.908 39.420 38.487 0.042 0.000 1.109 51 N HN 0.420 nan 8.380 nan 0.000 0.453 52 L N 0.475 121.621 121.223 -0.128 0.000 2.701 52 L HA 0.206 4.546 4.340 -0.001 0.000 0.238 52 L C 0.909 177.710 176.870 -0.116 0.000 1.106 52 L CA -0.020 54.663 54.840 -0.261 0.000 0.898 52 L CB 0.100 41.695 42.059 -0.772 0.000 1.188 52 L HN 0.365 nan 8.230 nan 0.000 0.508 53 K N 1.248 121.634 120.400 -0.024 0.000 2.436 53 K HA 0.209 4.529 4.320 -0.001 0.000 0.282 53 K C 1.113 177.722 176.600 0.015 0.000 1.044 53 K CA 0.986 57.299 56.287 0.043 0.000 1.028 53 K CB 0.330 32.857 32.500 0.045 0.000 0.919 53 K HN 0.214 nan 8.250 nan 0.000 0.474 54 G N 2.359 111.167 108.800 0.013 0.000 2.179 54 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 54 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 54 G C 0.025 174.930 174.900 0.008 0.000 0.977 54 G CA 0.471 45.572 45.100 0.000 0.000 0.641 54 G HN 0.639 nan 8.290 nan 0.000 0.533 55 Q N 1.206 121.018 119.800 0.020 0.000 2.421 55 Q HA 0.354 4.694 4.340 -0.001 0.000 0.255 55 Q C 0.753 176.788 176.000 0.058 0.000 1.013 55 Q CA -0.163 55.658 55.803 0.031 0.000 0.895 55 Q CB 0.319 29.091 28.738 0.056 0.000 1.271 55 Q HN 0.437 nan 8.270 nan 0.000 0.460 56 N N 2.318 121.053 118.700 0.058 0.000 2.412 56 N HA -0.132 4.608 4.740 -0.001 0.000 0.258 56 N C 0.368 175.949 175.510 0.120 0.000 1.236 56 N CA 0.429 53.523 53.050 0.073 0.000 0.882 56 N CB 0.603 39.124 38.487 0.056 0.000 1.066 56 N HN 0.857 nan 8.380 nan 0.000 0.465 57 E N 2.903 123.153 120.200 0.083 0.000 2.051 57 E HA -0.259 4.090 4.350 -0.001 0.000 0.192 57 E C 1.203 177.851 176.600 0.079 0.000 0.991 57 E CA 1.475 57.923 56.400 0.079 0.000 0.799 57 E CB 0.174 29.907 29.700 0.055 0.000 0.748 57 E HN 0.676 nan 8.360 nan 0.000 0.449 58 Q N -0.754 119.094 119.800 0.079 0.000 2.167 58 Q HA -0.166 4.174 4.340 -0.001 0.000 0.202 58 Q C 1.726 177.775 176.000 0.082 0.000 0.970 58 Q CA 1.516 57.359 55.803 0.066 0.000 0.855 58 Q CB -0.363 28.411 28.738 0.060 0.000 0.911 58 Q HN 0.444 nan 8.270 nan 0.000 0.438 59 Y N 0.331 120.632 120.300 0.002 0.000 2.263 59 Y HA -0.117 4.433 4.550 -0.001 0.000 0.292 59 Y C 1.596 177.496 175.900 0.001 0.000 1.130 59 Y CA 1.016 59.114 58.100 -0.004 0.000 1.179 59 Y CB 0.004 38.460 38.460 -0.007 0.000 0.998 59 Y HN 0.035 nan 8.280 nan 0.000 0.532 60 I N -1.010 119.581 120.570 0.035 0.000 2.163 60 I HA -0.337 3.833 4.170 -0.001 0.000 0.243 60 I C 2.235 178.292 176.117 -0.100 0.000 1.085 60 I CA 1.401 62.673 61.300 -0.048 0.000 1.347 60 I CB -0.608 37.422 38.000 0.051 0.000 1.044 60 I HN 0.078 nan 8.210 nan 0.000 0.408 61 V N 0.881 120.766 119.914 -0.048 0.000 2.255 61 V HA -0.303 3.817 4.120 -0.001 0.000 0.247 61 V C 2.667 178.706 176.094 -0.091 0.000 1.051 61 V CA 2.382 64.657 62.300 -0.041 0.000 1.018 61 V CB -0.917 30.899 31.823 -0.011 0.000 0.641 61 V HN 0.633 nan 8.190 nan 0.000 0.445 62 S N 0.996 116.614 115.700 -0.137 0.000 2.383 62 S HA -0.192 4.278 4.470 -0.001 0.000 0.227 62 S C 2.159 176.613 174.600 -0.244 0.000 1.026 62 S CA 1.625 59.730 58.200 -0.157 0.000 0.981 62 S CB -0.694 62.427 63.200 -0.132 0.000 0.818 62 S HN 0.737 nan 8.310 nan 0.000 0.472 63 S N 2.381 117.836 115.700 -0.408 0.000 2.368 63 S HA 0.029 4.498 4.470 -0.001 0.000 0.224 63 S C 1.916 176.415 174.600 -0.168 0.000 1.029 63 S CA 1.033 58.974 58.200 -0.433 0.000 0.988 63 S CB -0.964 61.827 63.200 -0.682 0.000 0.838 63 S HN 0.583 nan 8.310 nan 0.000 0.462 64 I N 1.659 122.202 120.570 -0.044 0.000 2.252 64 I HA -0.128 4.041 4.170 -0.001 0.000 0.245 64 I C 2.705 178.856 176.117 0.058 0.000 1.102 64 I CA 1.264 62.627 61.300 0.105 0.000 1.385 64 I CB -0.308 37.720 38.000 0.047 0.000 1.064 64 I HN 0.268 nan 8.210 nan 0.000 0.414 65 K N 0.976 121.361 120.400 -0.025 0.000 2.147 65 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 65 K C 2.257 178.821 176.600 -0.060 0.000 1.049 65 K CA 1.367 57.636 56.287 -0.030 0.000 0.936 65 K CB -0.211 32.263 32.500 -0.043 0.000 0.722 65 K HN 0.322 nan 8.250 nan 0.000 0.446 66 A N 0.625 123.359 122.820 -0.143 0.000 1.902 66 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 66 A C 1.819 179.269 177.584 -0.223 0.000 1.181 66 A CA 1.286 53.189 52.037 -0.224 0.000 0.623 66 A CB -0.713 18.074 19.000 -0.354 0.000 0.818 66 A HN 0.251 nan 8.150 nan 0.000 0.443 67 Y N -0.089 120.177 120.300 -0.056 0.000 2.181 67 Y HA -0.172 4.378 4.550 -0.001 0.000 0.288 67 Y C 2.386 178.266 175.900 -0.032 0.000 1.146 67 Y CA 1.760 59.835 58.100 -0.042 0.000 1.164 67 Y CB -0.369 38.065 38.460 -0.044 0.000 0.982 67 Y HN 0.302 nan 8.280 nan 0.000 0.515 68 K N 0.524 120.992 120.400 0.114 0.000 2.103 68 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 68 K C 0.944 177.560 176.600 0.027 0.000 1.048 68 K CA 1.894 58.216 56.287 0.058 0.000 0.930 68 K CB -0.266 32.255 32.500 0.037 0.000 0.716 68 K HN 0.436 nan 8.250 nan 0.000 0.444 69 N N 0.062 118.765 118.700 0.004 0.000 2.336 69 N HA 0.050 4.789 4.740 -0.001 0.000 0.189 69 N C -0.729 174.774 175.510 -0.010 0.000 1.113 69 N CA 0.002 53.047 53.050 -0.009 0.000 0.858 69 N CB 0.438 38.910 38.487 -0.025 0.000 0.970 69 N HN 0.075 nan 8.380 nan 0.000 0.471 70 K N -0.022 120.378 120.400 0.000 0.000 3.160 70 K HA -0.234 4.085 4.320 -0.001 0.000 0.280 70 K C -0.238 176.344 176.600 -0.029 0.000 1.154 70 K CA 0.629 56.918 56.287 0.003 0.000 0.822 70 K CB -1.405 31.103 32.500 0.013 0.000 1.239 70 K HN 0.474 nan 8.250 nan 0.000 0.489 71 E N 0.422 120.582 120.200 -0.067 0.000 2.481 71 E HA -0.013 4.337 4.350 -0.001 0.000 0.195 71 E C 0.162 176.689 176.600 -0.123 0.000 1.047 71 E CA 0.383 56.731 56.400 -0.086 0.000 0.867 71 E CB 0.223 29.868 29.700 -0.093 0.000 0.858 71 E HN 0.260 nan 8.360 nan 0.000 0.513 72 R N 0.416 120.814 120.500 -0.169 0.000 2.437 72 R HA 0.452 4.792 4.340 -0.001 0.000 0.310 72 R C -0.791 175.501 176.300 -0.013 0.000 0.955 72 R CA -0.224 55.781 56.100 -0.158 0.000 0.851 72 R CB 2.119 32.159 30.300 -0.432 0.000 1.161 72 R HN -0.138 nan 8.270 nan 0.000 0.446 73 S N 0.216 115.926 115.700 0.016 0.000 2.618 73 S HA 0.895 5.365 4.470 -0.001 0.000 0.277 73 S C -0.716 173.910 174.600 0.043 0.000 1.138 73 S CA -0.286 57.938 58.200 0.039 0.000 0.844 73 S CB 2.363 65.574 63.200 0.018 0.000 1.127 73 S HN 0.950 nan 8.310 nan 0.000 0.474 74 G N -0.041 108.784 108.800 0.041 0.000 2.515 74 G HA2 0.413 4.373 3.960 -0.001 0.000 0.686 74 G HA3 0.413 4.373 3.960 -0.001 0.000 0.686 74 G C 0.628 175.552 174.900 0.040 0.000 1.274 74 G CA -0.093 45.029 45.100 0.035 0.000 0.874 74 G HN 1.510 nan 8.290 nan 0.000 0.631 75 G N -0.263 108.557 108.800 0.033 0.000 3.903 75 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.260 75 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.260 75 G C 1.761 176.681 174.900 0.034 0.000 0.882 75 G CA 2.410 47.530 45.100 0.034 0.000 0.749 75 G HN 1.759 nan 8.290 nan 0.000 1.415 76 L N 1.443 122.691 121.223 0.042 0.000 2.156 76 L HA 0.316 4.656 4.340 -0.001 0.000 0.208 76 L C 3.303 180.178 176.870 0.007 0.000 1.095 76 L CA 2.322 57.177 54.840 0.025 0.000 0.770 76 L CB -0.900 41.187 42.059 0.046 0.000 0.914 76 L HN 0.538 nan 8.230 nan 0.000 0.439 77 A N -0.415 122.453 122.820 0.081 0.000 1.948 77 A HA -0.258 4.062 4.320 -0.001 0.000 0.220 77 A C 2.461 180.094 177.584 0.082 0.000 1.177 77 A CA 1.971 54.117 52.037 0.181 0.000 0.636 77 A CB -1.098 18.033 19.000 0.219 0.000 0.815 77 A HN 0.517 nan 8.150 nan 0.000 0.449 78 A N -0.603 122.242 122.820 0.042 0.000 1.972 78 A HA 0.006 4.326 4.320 -0.001 0.000 0.219 78 A C 2.201 179.764 177.584 -0.034 0.000 1.169 78 A CA 1.752 53.799 52.037 0.017 0.000 0.635 78 A CB -0.915 18.096 19.000 0.017 0.000 0.810 78 A HN 0.458 nan 8.150 nan 0.000 0.446 79 V N -0.820 119.050 119.914 -0.075 0.000 2.287 79 V HA -0.302 3.818 4.120 -0.001 0.000 0.248 79 V C 2.532 178.510 176.094 -0.194 0.000 1.053 79 V CA 2.446 64.668 62.300 -0.130 0.000 1.027 79 V CB -0.644 31.067 31.823 -0.186 0.000 0.646 79 V HN 0.652 nan 8.190 nan 0.000 0.447 80 M N -0.663 118.754 119.600 -0.306 0.000 2.388 80 M HA -0.017 4.463 4.480 -0.001 0.000 0.265 80 M C 2.063 178.184 176.300 -0.298 0.000 1.088 80 M CA 1.392 56.413 55.300 -0.466 0.000 1.134 80 M CB -0.594 31.378 32.600 -1.046 0.000 1.384 80 M HN 0.296 nan 8.290 nan 0.000 0.447 81 Q N -0.333 119.400 119.800 -0.112 0.000 2.096 81 Q HA -0.225 4.114 4.340 -0.001 0.000 0.208 81 Q C 2.054 178.052 176.000 -0.004 0.000 0.993 81 Q CA 2.100 57.924 55.803 0.035 0.000 0.862 81 Q CB -0.467 28.312 28.738 0.068 0.000 0.915 81 Q HN 0.685 nan 8.270 nan 0.000 0.416 82 A N 0.704 123.504 122.820 -0.032 0.000 1.902 82 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 82 A C 2.042 179.610 177.584 -0.028 0.000 1.181 82 A CA 1.335 53.357 52.037 -0.025 0.000 0.623 82 A CB -0.379 18.604 19.000 -0.029 0.000 0.818 82 A HN 0.272 nan 8.150 nan 0.000 0.443 83 Q N -0.540 119.229 119.800 -0.053 0.000 2.079 83 Q HA -0.053 4.287 4.340 -0.001 0.000 0.200 83 Q C 2.403 178.392 176.000 -0.019 0.000 0.974 83 Q CA 1.567 57.346 55.803 -0.040 0.000 0.840 83 Q CB -0.788 27.913 28.738 -0.063 0.000 0.898 83 Q HN 0.655 nan 8.270 nan 0.000 0.430 84 A N 0.623 123.431 122.820 -0.019 0.000 1.930 84 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 84 A C 2.418 180.017 177.584 0.025 0.000 1.175 84 A CA 1.552 53.601 52.037 0.021 0.000 0.627 84 A CB -0.471 18.577 19.000 0.081 0.000 0.815 84 A HN 0.297 nan 8.150 nan 0.000 0.443 85 S N -0.179 115.533 115.700 0.020 0.000 2.440 85 S HA -0.060 4.409 4.470 -0.001 0.000 0.238 85 S C 1.460 176.067 174.600 0.011 0.000 1.010 85 S CA 1.152 59.362 58.200 0.017 0.000 0.972 85 S CB -0.376 62.832 63.200 0.013 0.000 0.774 85 S HN 0.536 nan 8.310 nan 0.000 0.501 86 L N 0.691 121.919 121.223 0.008 0.000 2.599 86 L HA 0.219 4.559 4.340 -0.001 0.000 0.230 86 L C 0.021 176.896 176.870 0.009 0.000 1.141 86 L CA 0.247 55.091 54.840 0.007 0.000 0.877 86 L CB -0.223 41.838 42.059 0.004 0.000 1.009 86 L HN 0.172 nan 8.230 nan 0.000 0.447 87 L N -0.187 121.044 121.223 0.013 0.000 2.307 87 L HA 0.334 4.673 4.340 -0.001 0.000 0.284 87 L C 0.640 177.517 176.870 0.013 0.000 1.023 87 L CA -0.436 54.413 54.840 0.015 0.000 0.810 87 L CB 1.771 43.843 42.059 0.022 0.000 1.231 87 L HN 0.068 nan 8.230 nan 0.000 0.423 88 S N 0.105 115.811 115.700 0.010 0.000 2.645 88 S HA 0.146 4.616 4.470 -0.001 0.000 0.266 88 S C 0.524 175.130 174.600 0.010 0.000 1.258 88 S CA -0.682 57.523 58.200 0.008 0.000 0.990 88 S CB 1.309 64.512 63.200 0.005 0.000 0.967 88 S HN 0.590 nan 8.310 nan 0.000 0.556 89 D N 0.826 121.231 120.400 0.008 0.000 2.117 89 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 89 D C 1.335 177.641 176.300 0.010 0.000 0.987 89 D CA 1.387 55.392 54.000 0.008 0.000 0.829 89 D CB -0.493 40.310 40.800 0.005 0.000 0.961 89 D HN 0.606 nan 8.370 nan 0.000 0.460 90 D N 0.605 121.010 120.400 0.008 0.000 2.104 90 D HA -0.127 4.512 4.640 -0.001 0.000 0.194 90 D C 1.566 177.873 176.300 0.012 0.000 0.994 90 D CA 0.866 54.872 54.000 0.009 0.000 0.830 90 D CB -0.256 40.547 40.800 0.005 0.000 0.959 90 D HN 0.142 nan 8.370 nan 0.000 0.452 91 D N 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94 N CB -0.269 38.225 38.487 0.012 0.000 0.998 94 N HN 0.404 nan 8.380 nan 0.000 0.424 95 L N 0.860 122.137 121.223 0.091 0.000 2.046 95 L HA -0.148 4.191 4.340 -0.001 0.000 0.208 95 L C 2.593 179.615 176.870 0.252 0.000 1.077 95 L CA 0.930 55.875 54.840 0.176 0.000 0.747 95 L CB -0.537 41.639 42.059 0.194 0.000 0.896 95 L HN 0.216 nan 8.230 nan 0.000 0.432 96 A N 0.059 122.981 122.820 0.171 0.000 1.908 96 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 96 A C 2.526 180.185 177.584 0.126 0.000 1.181 96 A CA 1.929 54.056 52.037 0.150 0.000 0.627 96 A CB -0.796 18.256 19.000 0.086 0.000 0.818 96 A HN 0.417 nan 8.150 nan 0.000 0.445 97 A N -1.529 121.351 122.820 0.100 0.000 1.933 97 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 97 A C 2.129 179.760 177.584 0.079 0.000 1.175 97 A CA 1.736 53.818 52.037 0.075 0.000 0.628 97 A CB -0.768 18.270 19.000 0.064 0.000 0.814 97 A HN 0.761 nan 8.150 nan 0.000 0.444 98 Y N -0.699 119.574 120.300 -0.046 0.000 2.060 98 Y HA -0.242 4.308 4.550 -0.001 0.000 0.276 98 Y C 2.212 178.038 175.900 -0.123 0.000 1.127 98 Y CA 1.813 59.829 58.100 -0.141 0.000 1.104 98 Y CB -1.008 37.281 38.460 -0.286 0.000 0.983 98 Y HN 0.335 nan 8.280 nan 0.000 0.483 99 Y N 0.881 121.021 120.300 -0.268 0.000 2.165 99 Y HA -0.271 4.279 4.550 -0.001 0.000 0.286 99 Y C 3.107 178.881 175.900 -0.210 0.000 1.155 99 Y CA 2.099 59.996 58.100 -0.338 0.000 1.164 99 Y CB -1.245 37.147 38.460 -0.114 0.000 0.978 99 Y HN 0.343 nan 8.280 nan 0.000 0.513 100 S N -0.913 114.817 115.700 0.050 0.000 2.419 100 S HA -0.190 4.279 4.470 -0.001 0.000 0.233 100 S C 1.997 176.584 174.600 -0.023 0.000 1.016 100 S CA 1.125 59.340 58.200 0.025 0.000 0.974 100 S CB -0.925 62.301 63.200 0.044 0.000 0.786 100 S HN 0.497 nan 8.310 nan 0.000 0.492 101 S N 0.935 116.595 115.700 -0.067 0.000 2.562 101 S HA 0.285 4.755 4.470 -0.001 0.000 0.221 101 S C 0.759 175.305 174.600 -0.089 0.000 0.975 101 S CA -0.477 57.685 58.200 -0.064 0.000 0.918 101 S CB -0.659 62.511 63.200 -0.051 0.000 0.772 101 S HN 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