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_V 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 0.000 174.911 174.900 0.019 0.000 0.946 22 G CA 0.000 45.112 45.100 0.020 0.000 0.502 23 D N 0.120 120.529 120.400 0.014 0.000 2.392 23 D HA 0.572 5.211 4.640 -0.001 0.000 0.228 23 D C 1.164 177.471 176.300 0.012 0.000 1.074 23 D CA 0.166 54.171 54.000 0.009 0.000 0.838 23 D CB 1.516 42.315 40.800 -0.002 0.000 1.067 23 D HN 0.546 nan 8.370 nan 0.000 0.511 24 A N 3.645 126.482 122.820 0.028 0.000 2.015 24 A HA 0.070 4.389 4.320 -0.001 0.000 0.219 24 A C 1.975 179.568 177.584 0.015 0.000 1.163 24 A CA 1.550 53.623 52.037 0.060 0.000 0.646 24 A CB -0.252 18.800 19.000 0.087 0.000 0.806 24 A HN 0.610 nan 8.150 nan 0.000 0.448 25 A N -0.107 122.704 122.820 -0.015 0.000 1.897 25 A HA 0.272 4.592 4.320 -0.001 0.000 0.215 25 A C 2.470 179.994 177.584 -0.100 0.000 1.181 25 A CA 1.669 53.672 52.037 -0.056 0.000 0.620 25 A CB -0.917 18.063 19.000 -0.033 0.000 0.821 25 A HN 0.946 nan 8.150 nan 0.000 0.443 26 A N -0.336 122.442 122.820 -0.070 0.000 1.933 26 A HA 0.122 4.441 4.320 -0.001 0.000 0.218 26 A C 2.371 179.885 177.584 -0.116 0.000 1.175 26 A CA 1.884 53.875 52.037 -0.077 0.000 0.628 26 A CB -1.326 17.649 19.000 -0.043 0.000 0.814 26 A HN 0.704 nan 8.150 nan 0.000 0.444 27 G N -0.902 107.831 108.800 -0.111 0.000 2.422 27 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.218 27 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.218 27 G C 1.603 176.253 174.900 -0.417 0.000 1.146 27 G CA 1.069 46.081 45.100 -0.147 0.000 0.769 27 G HN 0.642 nan 8.290 nan 0.000 0.547 28 Q N 0.146 119.564 119.800 -0.636 0.000 2.084 28 Q HA -0.037 4.302 4.340 -0.001 0.000 0.202 28 Q C 2.758 178.409 176.000 -0.583 0.000 0.978 28 Q CA 1.654 56.780 55.803 -1.127 0.000 0.844 28 Q CB -0.302 27.960 28.738 -0.793 0.000 0.898 28 Q HN 0.407 nan 8.270 nan 0.000 0.426 29 A N 0.672 123.298 122.820 -0.324 0.000 1.898 29 A HA -0.173 4.147 4.320 -0.001 0.000 0.216 29 A C 2.010 179.497 177.584 -0.161 0.000 1.181 29 A CA 1.672 53.590 52.037 -0.197 0.000 0.620 29 A CB -0.448 18.476 19.000 -0.126 0.000 0.819 29 A HN 0.289 nan 8.150 nan 0.000 0.442 30 K N 0.392 120.701 120.400 -0.152 0.000 2.147 30 K HA 0.025 4.345 4.320 -0.001 0.000 0.205 30 K C 1.783 178.344 176.600 -0.065 0.000 1.049 30 K CA 1.416 57.652 56.287 -0.085 0.000 0.936 30 K CB -0.512 31.954 32.500 -0.056 0.000 0.722 30 K HN 0.328 nan 8.250 nan 0.000 0.446 31 A N 0.291 123.025 122.820 -0.142 0.000 2.178 31 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 31 A C 2.193 179.801 177.584 0.040 0.000 1.157 31 A CA 1.523 53.538 52.037 -0.036 0.000 0.689 31 A CB -0.808 18.069 19.000 -0.204 0.000 0.787 31 A HN 0.410 nan 8.150 nan 0.000 0.465 32 A N 0.112 122.918 122.820 -0.022 0.000 1.978 32 A HA -0.058 4.262 4.320 -0.001 0.000 0.220 32 A C 2.158 179.770 177.584 0.047 0.000 1.170 32 A CA 1.879 53.923 52.037 0.013 0.000 0.636 32 A CB -1.092 17.898 19.000 -0.015 0.000 0.810 32 A HN 1.213 nan 8.150 nan 0.000 0.448 33 V N -3.905 116.037 119.914 0.047 0.000 3.305 33 V HA -0.119 4.001 4.120 -0.001 0.000 0.269 33 V C 1.722 177.873 176.094 0.095 0.000 1.157 33 V CA 1.482 63.816 62.300 0.057 0.000 1.157 33 V CB -1.508 30.339 31.823 0.041 0.000 0.772 33 V HN 0.547 nan 8.190 nan 0.000 0.498 34 C N 0.324 119.713 119.300 0.150 0.000 2.912 34 C HA 0.607 5.067 4.460 -0.001 0.000 0.274 34 C C 2.998 178.122 174.990 0.223 0.000 1.248 34 C CA 0.213 59.367 59.018 0.227 0.000 1.694 34 C CB -0.638 27.308 27.740 0.343 0.000 2.024 34 C HN 0.640 nan 8.230 nan 0.000 0.605 35 A N 1.359 124.285 122.820 0.177 0.000 1.972 35 A HA 0.107 4.426 4.320 -0.001 0.000 0.219 35 A C 2.341 179.988 177.584 0.105 0.000 1.169 35 A CA 1.867 54.001 52.037 0.161 0.000 0.635 35 A CB -0.640 18.435 19.000 0.125 0.000 0.810 35 A HN 0.549 nan 8.150 nan 0.000 0.446 36 A N -1.421 121.442 122.820 0.072 0.000 1.972 36 A HA -0.124 4.196 4.320 -0.001 0.000 0.219 36 A C 2.149 179.743 177.584 0.017 0.000 1.169 36 A CA 1.752 53.810 52.037 0.035 0.000 0.635 36 A CB -0.847 18.168 19.000 0.026 0.000 0.810 36 A HN 0.599 nan 8.150 nan 0.000 0.446 37 C N -2.540 116.775 119.300 0.024 0.000 2.558 37 C HA 0.214 4.674 4.460 -0.001 0.000 0.288 37 C C 1.920 176.839 174.990 -0.119 0.000 1.338 37 C CA 0.275 59.287 59.018 -0.011 0.000 1.760 37 C CB -0.846 26.852 27.740 -0.069 0.000 2.159 37 C HN 0.670 nan 8.230 nan 0.000 0.518 38 H N 0.313 119.448 119.070 0.108 0.000 2.652 38 H HA 0.322 4.877 4.556 -0.001 0.000 0.274 38 H C 1.212 176.577 175.328 0.061 0.000 1.021 38 H CA 1.087 57.169 56.048 0.057 0.000 1.187 38 H CB 0.237 29.975 29.762 -0.040 0.000 1.505 38 H HN 0.526 nan 8.280 nan 0.000 0.530 39 G N 0.316 109.211 108.800 0.158 0.000 2.705 39 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.686 39 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.686 39 G C 0.922 175.933 174.900 0.185 0.000 1.285 39 G CA -0.134 45.047 45.100 0.135 0.000 0.800 39 G HN 0.362 nan 8.290 nan 0.000 0.611 40 A N 0.197 123.105 122.820 0.147 0.000 2.019 40 A HA 0.156 4.476 4.320 -0.001 0.000 0.219 40 A C 1.666 179.395 177.584 0.241 0.000 1.164 40 A CA 2.498 54.632 52.037 0.163 0.000 0.644 40 A CB -0.206 18.859 19.000 0.107 0.000 0.805 40 A HN 1.702 nan 8.150 nan 0.000 0.449 41 D N -3.797 116.742 120.400 0.231 0.000 2.720 41 D HA 0.370 5.010 4.640 -0.001 0.000 0.285 41 D C 0.809 177.258 176.300 0.248 0.000 1.359 41 D CA 0.371 54.522 54.000 0.251 0.000 0.818 41 D CB -0.529 40.357 40.800 0.143 0.000 1.108 41 D HN 0.717 nan 8.370 nan 0.000 0.474 42 G N 0.802 109.780 108.800 0.297 0.000 2.176 42 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.253 42 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.253 42 G C -0.014 174.921 174.900 0.058 0.000 0.979 42 G CA -0.132 45.033 45.100 0.108 0.000 0.641 42 G HN 0.528 nan 8.290 nan 0.000 0.530 43 N N 1.238 119.992 118.700 0.091 0.000 2.462 43 N HA 0.622 5.362 4.740 -0.001 0.000 0.242 43 N C 0.424 175.977 175.510 0.072 0.000 1.010 43 N CA 0.662 53.751 53.050 0.065 0.000 0.939 43 N CB 0.963 39.483 38.487 0.055 0.000 1.127 43 N HN 0.626 nan 8.380 nan 0.000 0.509 44 A N 2.178 125.044 122.820 0.077 0.000 2.286 44 A HA 0.445 4.764 4.320 -0.001 0.000 0.286 44 A C 1.156 178.757 177.584 0.028 0.000 1.097 44 A CA -0.199 51.881 52.037 0.072 0.000 0.821 44 A CB 0.481 19.556 19.000 0.124 0.000 1.076 44 A HN 0.720 nan 8.150 nan 0.000 0.490 45 T N -1.363 113.181 114.554 -0.018 0.000 2.966 45 T HA 0.279 4.629 4.350 -0.001 0.000 0.254 45 T C 0.404 175.049 174.700 -0.091 0.000 0.961 45 T CA 0.067 62.142 62.100 -0.041 0.000 0.915 45 T CB -0.549 68.293 68.868 -0.042 0.000 1.186 45 T HN 0.380 nan 8.240 nan 0.000 0.505 46 I N 4.374 124.827 120.570 -0.195 0.000 2.556 46 I HA 0.258 4.428 4.170 -0.001 0.000 0.284 46 I C -2.053 173.956 176.117 -0.180 0.000 1.114 46 I CA -2.294 58.807 61.300 -0.331 0.000 1.418 46 I CB 0.516 38.010 38.000 -0.844 0.000 1.394 46 I HN 0.073 nan 8.210 nan 0.000 0.552 47 P HA 0.004 nan 4.420 nan 0.000 0.265 47 P C 0.793 178.164 177.300 0.119 0.000 1.193 47 P CA 0.538 63.641 63.100 0.006 0.000 0.765 47 P CB 0.688 32.387 31.700 -0.002 0.000 0.823 48 G N 1.669 110.560 108.800 0.153 0.000 2.199 48 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.254 48 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.254 48 G C -0.207 174.860 174.900 0.278 0.000 0.982 48 G CA -0.246 44.974 45.100 0.201 0.000 0.632 48 G HN 0.546 nan 8.290 nan 0.000 0.529 49 Y N 2.122 122.410 120.300 -0.019 0.000 2.320 49 Y HA 0.502 5.052 4.550 -0.001 0.000 0.334 49 Y C -1.647 174.265 175.900 0.021 0.000 1.055 49 Y CA -2.169 55.908 58.100 -0.038 0.000 1.143 49 Y CB 1.719 40.105 38.460 -0.122 0.000 1.193 49 Y HN 0.035 nan 8.280 nan 0.000 0.477 50 P HA 0.173 nan 4.420 nan 0.000 0.286 50 P C -1.397 176.023 177.300 0.200 0.000 1.261 50 P CA -0.668 62.536 63.100 0.172 0.000 0.821 50 P CB 1.160 32.950 31.700 0.149 0.000 1.013 51 N N 1.186 119.948 118.700 0.104 0.000 2.492 51 N HA 0.104 4.843 4.740 -0.001 0.000 0.260 51 N C 0.893 176.378 175.510 -0.041 0.000 1.215 51 N CA -0.282 52.796 53.050 0.047 0.000 0.923 51 N CB 0.561 39.063 38.487 0.025 0.000 1.092 51 N HN 0.381 nan 8.380 nan 0.000 0.448 52 L N 0.648 121.772 121.223 -0.166 0.000 2.701 52 L HA 0.163 4.503 4.340 -0.001 0.000 0.238 52 L C 0.782 177.549 176.870 -0.172 0.000 1.106 52 L CA -0.076 54.574 54.840 -0.317 0.000 0.898 52 L CB -0.027 41.504 42.059 -0.879 0.000 1.188 52 L HN 0.514 nan 8.230 nan 0.000 0.508 53 K N 1.577 121.932 120.400 -0.076 0.000 2.436 53 K HA 0.144 4.464 4.320 -0.001 0.000 0.282 53 K C 1.141 177.737 176.600 -0.006 0.000 1.044 53 K CA 0.935 57.224 56.287 0.003 0.000 1.028 53 K CB 0.336 32.848 32.500 0.019 0.000 0.919 53 K HN 0.214 nan 8.250 nan 0.000 0.474 54 G N 2.506 111.306 108.800 -0.001 0.000 2.166 54 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.260 54 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.260 54 G C 0.019 174.922 174.900 0.005 0.000 0.986 54 G CA 0.734 45.832 45.100 -0.004 0.000 0.683 54 G HN 0.689 nan 8.290 nan 0.000 0.527 55 Q N 0.910 120.720 119.800 0.016 0.000 2.392 55 Q HA 0.294 4.634 4.340 -0.001 0.000 0.262 55 Q C 0.810 176.847 176.000 0.062 0.000 1.003 55 Q CA -0.235 55.587 55.803 0.032 0.000 0.888 55 Q CB 0.355 29.129 28.738 0.060 0.000 1.260 55 Q HN 0.445 nan 8.270 nan 0.000 0.435 56 N N 2.524 121.260 118.700 0.061 0.000 2.412 56 N HA -0.145 4.595 4.740 -0.001 0.000 0.258 56 N C 0.385 175.968 175.510 0.122 0.000 1.236 56 N CA 0.515 53.612 53.050 0.077 0.000 0.882 56 N CB 0.604 39.129 38.487 0.064 0.000 1.066 56 N HN 0.870 nan 8.380 nan 0.000 0.465 57 E N 2.940 123.191 120.200 0.085 0.000 2.077 57 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 57 E C 1.371 178.017 176.600 0.077 0.000 0.989 57 E CA 1.237 57.684 56.400 0.079 0.000 0.800 57 E CB 0.148 29.882 29.700 0.056 0.000 0.746 57 E HN 0.705 nan 8.360 nan 0.000 0.452 58 Q N -0.776 119.071 119.800 0.078 0.000 2.124 58 Q HA -0.205 4.135 4.340 -0.001 0.000 0.202 58 Q C 1.938 177.985 176.000 0.078 0.000 0.977 58 Q CA 1.550 57.392 55.803 0.065 0.000 0.850 58 Q CB -0.225 28.550 28.738 0.062 0.000 0.901 58 Q HN 0.418 nan 8.270 nan 0.000 0.429 59 Y N 0.997 121.301 120.300 0.005 0.000 2.242 59 Y HA -0.177 4.373 4.550 -0.001 0.000 0.291 59 Y C 1.803 177.708 175.900 0.007 0.000 1.137 59 Y CA 1.130 59.230 58.100 0.001 0.000 1.181 59 Y CB -0.068 38.390 38.460 -0.003 0.000 0.989 59 Y HN 0.007 nan 8.280 nan 0.000 0.527 60 I N -1.076 119.505 120.570 0.018 0.000 2.163 60 I HA -0.342 3.828 4.170 -0.001 0.000 0.243 60 I C 2.240 178.303 176.117 -0.090 0.000 1.085 60 I CA 1.407 62.676 61.300 -0.051 0.000 1.347 60 I CB -0.639 37.396 38.000 0.057 0.000 1.044 60 I HN 0.069 nan 8.210 nan 0.000 0.408 61 V N 1.056 120.945 119.914 -0.041 0.000 2.252 61 V HA -0.344 3.775 4.120 -0.001 0.000 0.249 61 V C 2.663 178.706 176.094 -0.085 0.000 1.056 61 V CA 2.500 64.777 62.300 -0.038 0.000 1.022 61 V CB -1.098 30.719 31.823 -0.009 0.000 0.641 61 V HN 0.645 nan 8.190 nan 0.000 0.445 62 S N 1.054 116.673 115.700 -0.134 0.000 2.383 62 S HA -0.184 4.285 4.470 -0.001 0.000 0.227 62 S C 2.078 176.538 174.600 -0.233 0.000 1.026 62 S CA 1.587 59.693 58.200 -0.156 0.000 0.981 62 S CB -0.650 62.471 63.200 -0.132 0.000 0.818 62 S HN 0.748 nan 8.310 nan 0.000 0.472 63 S N 2.276 117.747 115.700 -0.383 0.000 2.387 63 S HA 0.110 4.580 4.470 -0.001 0.000 0.226 63 S C 1.882 176.408 174.600 -0.122 0.000 1.026 63 S CA 0.845 58.817 58.200 -0.381 0.000 0.972 63 S CB -0.907 61.958 63.200 -0.559 0.000 0.814 63 S HN 0.546 nan 8.310 nan 0.000 0.477 64 I N 2.005 122.563 120.570 -0.021 0.000 2.286 64 I HA -0.166 4.004 4.170 -0.001 0.000 0.248 64 I C 2.593 178.757 176.117 0.078 0.000 1.115 64 I CA 1.244 62.616 61.300 0.120 0.000 1.392 64 I CB -0.286 37.748 38.000 0.057 0.000 1.065 64 I HN 0.275 nan 8.210 nan 0.000 0.418 65 K N 0.997 121.391 120.400 -0.010 0.000 2.057 65 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 65 K C 2.319 178.887 176.600 -0.053 0.000 1.049 65 K CA 1.396 57.670 56.287 -0.022 0.000 0.931 65 K CB -0.296 32.181 32.500 -0.038 0.000 0.714 65 K HN 0.293 nan 8.250 nan 0.000 0.440 66 A N 1.032 123.773 122.820 -0.132 0.000 1.917 66 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 66 A C 1.917 179.370 177.584 -0.219 0.000 1.182 66 A CA 1.513 53.422 52.037 -0.212 0.000 0.633 66 A CB -0.784 18.011 19.000 -0.342 0.000 0.819 66 A HN 0.274 nan 8.150 nan 0.000 0.448 67 Y N -0.477 119.793 120.300 -0.050 0.000 2.163 67 Y HA -0.134 4.416 4.550 -0.000 0.000 0.288 67 Y C 2.388 178.271 175.900 -0.027 0.000 1.136 67 Y CA 1.713 59.791 58.100 -0.037 0.000 1.147 67 Y CB -0.436 38.001 38.460 -0.038 0.000 0.987 67 Y HN 0.274 nan 8.280 nan 0.000 0.509 68 K N 0.485 120.961 120.400 0.126 0.000 2.127 68 K HA -0.240 4.080 4.320 -0.001 0.000 0.208 68 K C 0.857 177.476 176.600 0.031 0.000 1.047 68 K CA 2.120 58.445 56.287 0.063 0.000 0.927 68 K CB -0.300 32.224 32.500 0.041 0.000 0.716 68 K HN 0.447 nan 8.250 nan 0.000 0.450 69 N N -0.209 118.495 118.700 0.007 0.000 2.270 69 N HA 0.065 4.805 4.740 -0.001 0.000 0.198 69 N C -0.804 174.700 175.510 -0.011 0.000 1.117 69 N CA -0.023 53.022 53.050 -0.008 0.000 0.845 69 N CB 0.514 38.987 38.487 -0.024 0.000 0.980 69 N HN 0.056 nan 8.380 nan 0.000 0.486 70 K N 0.059 120.458 120.400 -0.002 0.000 3.129 70 K HA -0.239 4.081 4.320 -0.001 0.000 0.273 70 K C -0.268 176.313 176.600 -0.031 0.000 1.123 70 K CA 0.590 56.877 56.287 -0.000 0.000 0.800 70 K CB -1.399 31.107 32.500 0.011 0.000 1.238 70 K HN 0.450 nan 8.250 nan 0.000 0.492 71 E N 0.313 120.471 120.200 -0.070 0.000 2.489 71 E HA 0.010 4.359 4.350 -0.001 0.000 0.193 71 E C 0.035 176.562 176.600 -0.123 0.000 1.057 71 E CA 0.287 56.635 56.400 -0.087 0.000 0.866 71 E CB 0.283 29.929 29.700 -0.090 0.000 0.916 71 E HN 0.234 nan 8.360 nan 0.000 0.500 72 R N 0.497 120.897 120.500 -0.168 0.000 2.437 72 R HA 0.420 4.759 4.340 -0.001 0.000 0.310 72 R C -0.778 175.502 176.300 -0.033 0.000 0.955 72 R CA -0.280 55.721 56.100 -0.163 0.000 0.851 72 R CB 2.100 32.149 30.300 -0.417 0.000 1.161 72 R HN -0.121 nan 8.270 nan 0.000 0.446 73 S N 1.320 117.018 115.700 -0.003 0.000 2.595 73 S HA 0.833 5.303 4.470 -0.001 0.000 0.281 73 S C -0.687 173.931 174.600 0.030 0.000 1.117 73 S CA 0.148 58.362 58.200 0.024 0.000 0.873 73 S CB 1.894 65.099 63.200 0.008 0.000 1.108 73 S HN 0.942 nan 8.310 nan 0.000 0.477 74 G N 0.979 109.798 108.800 0.032 0.000 2.719 74 G HA2 0.434 4.393 3.960 -0.001 0.000 0.686 74 G HA3 0.434 4.393 3.960 -0.001 0.000 0.686 74 G C 0.807 175.724 174.900 0.028 0.000 1.201 74 G CA 0.083 45.198 45.100 0.025 0.000 0.768 74 G HN 2.304 nan 8.290 nan 0.000 0.629 75 G N -0.106 108.706 108.800 0.021 0.000 2.583 75 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.292 75 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.292 75 G C 1.333 176.237 174.900 0.007 0.000 1.203 75 G CA 0.918 46.028 45.100 0.018 0.000 0.987 75 G HN 1.721 nan 8.290 nan 0.000 0.554 76 L N 1.782 123.001 121.223 -0.007 0.000 2.551 76 L HA 0.228 4.568 4.340 -0.001 0.000 0.228 76 L C 3.275 180.102 176.870 -0.070 0.000 1.153 76 L CA 1.254 56.054 54.840 -0.066 0.000 0.851 76 L CB -0.545 41.432 42.059 -0.138 0.000 0.959 76 L HN 0.741 nan 8.230 nan 0.000 0.451 77 A N 0.457 123.292 122.820 0.026 0.000 1.978 77 A HA -0.211 4.109 4.320 -0.001 0.000 0.220 77 A C 2.570 180.194 177.584 0.066 0.000 1.170 77 A CA 1.714 53.831 52.037 0.134 0.000 0.636 77 A CB -0.516 18.606 19.000 0.203 0.000 0.810 77 A HN 0.400 nan 8.150 nan 0.000 0.448 78 A N -0.690 122.145 122.820 0.026 0.000 1.972 78 A HA 0.031 4.350 4.320 -0.001 0.000 0.219 78 A C 2.199 179.769 177.584 -0.023 0.000 1.169 78 A CA 1.675 53.720 52.037 0.014 0.000 0.635 78 A CB -0.739 18.267 19.000 0.011 0.000 0.810 78 A HN 0.361 nan 8.150 nan 0.000 0.446 79 V N -0.836 119.039 119.914 -0.065 0.000 2.307 79 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 79 V C 2.531 178.542 176.094 -0.139 0.000 1.045 79 V CA 2.289 64.532 62.300 -0.096 0.000 1.024 79 V CB -0.514 31.230 31.823 -0.132 0.000 0.651 79 V HN 0.641 nan 8.190 nan 0.000 0.449 80 M N -0.418 119.039 119.600 -0.238 0.000 2.254 80 M HA -0.091 4.389 4.480 -0.001 0.000 0.265 80 M C 2.071 178.239 176.300 -0.219 0.000 1.066 80 M CA 1.513 56.592 55.300 -0.367 0.000 1.123 80 M CB -0.713 31.371 32.600 -0.859 0.000 1.388 80 M HN 0.322 nan 8.290 nan 0.000 0.425 81 Q N -0.444 119.329 119.800 -0.045 0.000 2.062 81 Q HA -0.227 4.112 4.340 -0.001 0.000 0.209 81 Q C 2.076 178.088 176.000 0.020 0.000 0.996 81 Q CA 2.160 58.006 55.803 0.071 0.000 0.859 81 Q CB -0.525 28.264 28.738 0.086 0.000 0.920 81 Q HN 0.681 nan 8.270 nan 0.000 0.415 82 A N 0.768 123.584 122.820 -0.007 0.000 1.877 82 A HA -0.218 4.101 4.320 -0.001 0.000 0.216 82 A C 2.071 179.649 177.584 -0.009 0.000 1.186 82 A CA 1.262 53.296 52.037 -0.005 0.000 0.620 82 A CB -0.421 18.574 19.000 -0.009 0.000 0.822 82 A HN 0.269 nan 8.150 nan 0.000 0.443 83 Q N -0.301 119.482 119.800 -0.028 0.000 2.096 83 Q HA -0.172 4.167 4.340 -0.001 0.000 0.204 83 Q C 2.410 178.407 176.000 -0.005 0.000 0.982 83 Q CA 1.715 57.507 55.803 -0.019 0.000 0.850 83 Q CB -0.882 27.837 28.738 -0.032 0.000 0.901 83 Q HN 0.661 nan 8.270 nan 0.000 0.422 84 A N 1.536 124.351 122.820 -0.008 0.000 1.940 84 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 84 A C 2.342 179.944 177.584 0.031 0.000 1.176 84 A CA 2.065 54.117 52.037 0.025 0.000 0.631 84 A CB -0.650 18.395 19.000 0.076 0.000 0.814 84 A HN 0.501 nan 8.150 nan 0.000 0.446 85 S N -0.092 115.623 115.700 0.026 0.000 2.507 85 S HA -0.006 4.464 4.470 -0.001 0.000 0.235 85 S C 1.565 176.176 174.600 0.017 0.000 0.988 85 S CA 1.173 59.387 58.200 0.023 0.000 0.944 85 S CB -0.659 62.553 63.200 0.020 0.000 0.762 85 S HN 0.483 nan 8.310 nan 0.000 0.526 86 L N 0.180 121.412 121.223 0.016 0.000 2.395 86 L HA 0.261 4.601 4.340 -0.001 0.000 0.218 86 L C 0.597 177.477 176.870 0.015 0.000 1.130 86 L CA 0.330 55.179 54.840 0.014 0.000 0.826 86 L CB -0.460 41.607 42.059 0.014 0.000 0.941 86 L HN 0.281 nan 8.230 nan 0.000 0.451 87 L N 0.037 121.272 121.223 0.020 0.000 2.312 87 L HA 0.258 4.598 4.340 -0.001 0.000 0.281 87 L C 0.698 177.578 176.870 0.017 0.000 1.070 87 L CA -0.379 54.473 54.840 0.021 0.000 0.805 87 L CB 1.494 43.570 42.059 0.029 0.000 1.174 87 L HN 0.084 nan 8.230 nan 0.000 0.434 88 S N 0.054 115.763 115.700 0.014 0.000 2.669 88 S HA 0.180 4.650 4.470 -0.001 0.000 0.270 88 S C 0.543 175.150 174.600 0.013 0.000 1.225 88 S CA -0.800 57.407 58.200 0.011 0.000 0.991 88 S CB 1.388 64.593 63.200 0.008 0.000 0.987 88 S HN 0.591 nan 8.310 nan 0.000 0.552 89 D N 0.942 121.348 120.400 0.010 0.000 2.149 89 D HA -0.100 4.540 4.640 -0.001 0.000 0.198 89 D C 1.172 177.479 176.300 0.011 0.000 0.990 89 D CA 1.424 55.430 54.000 0.010 0.000 0.839 89 D CB -0.402 40.402 40.800 0.006 0.000 0.948 89 D HN 0.613 nan 8.370 nan 0.000 0.460 90 D N 0.682 121.087 120.400 0.009 0.000 2.117 90 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 90 D C 1.600 177.907 176.300 0.011 0.000 0.982 90 D CA 0.729 54.734 54.000 0.009 0.000 0.828 90 D CB -0.286 40.517 40.800 0.005 0.000 0.967 90 D HN 0.139 nan 8.370 nan 0.000 0.464 91 D N 0.436 120.843 120.400 0.012 0.000 2.106 91 D HA -0.134 4.505 4.640 -0.001 0.000 0.191 91 D C 2.308 178.626 176.300 0.028 0.000 0.997 91 D CA 0.609 54.618 54.000 0.016 0.000 0.834 91 D CB -0.341 40.470 40.800 0.018 0.000 0.956 91 D HN 0.262 nan 8.370 nan 0.000 0.448 92 I N 1.214 121.802 120.570 0.030 0.000 2.163 92 I HA -0.295 3.875 4.170 -0.001 0.000 0.243 92 I C 2.546 178.689 176.117 0.042 0.000 1.085 92 I CA 1.237 62.560 61.300 0.039 0.000 1.347 92 I CB -0.301 37.716 38.000 0.027 0.000 1.044 92 I HN -0.069 nan 8.210 nan 0.000 0.408 93 A N 0.908 123.747 122.820 0.031 0.000 1.908 93 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 93 A C 2.034 179.641 177.584 0.038 0.000 1.181 93 A CA 2.374 54.430 52.037 0.031 0.000 0.627 93 A CB -1.085 17.927 19.000 0.021 0.000 0.818 93 A HN 0.544 nan 8.150 nan 0.000 0.445 94 N N -0.357 118.362 118.700 0.031 0.000 2.171 94 N HA -0.027 4.712 4.740 -0.001 0.000 0.184 94 N C 1.644 177.182 175.510 0.046 0.000 1.021 94 N CA 1.147 54.213 53.050 0.026 0.000 0.854 94 N CB -0.252 38.236 38.487 0.002 0.000 0.994 94 N HN 0.412 nan 8.380 nan 0.000 0.426 95 L N 0.865 122.124 121.223 0.061 0.000 2.046 95 L HA -0.145 4.195 4.340 -0.001 0.000 0.208 95 L C 2.578 179.556 176.870 0.180 0.000 1.077 95 L CA 0.985 55.892 54.840 0.111 0.000 0.747 95 L CB -0.504 41.650 42.059 0.158 0.000 0.896 95 L HN 0.215 nan 8.230 nan 0.000 0.432 96 A N -0.058 122.849 122.820 0.145 0.000 1.902 96 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 96 A C 2.529 180.179 177.584 0.111 0.000 1.181 96 A CA 1.725 53.845 52.037 0.139 0.000 0.623 96 A CB -0.750 18.300 19.000 0.084 0.000 0.818 96 A HN 0.404 nan 8.150 nan 0.000 0.443 97 A N -1.380 121.490 122.820 0.084 0.000 1.933 97 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 97 A C 2.137 179.764 177.584 0.072 0.000 1.175 97 A CA 1.777 53.854 52.037 0.066 0.000 0.628 97 A CB -0.766 18.267 19.000 0.054 0.000 0.814 97 A HN 0.764 nan 8.150 nan 0.000 0.444 98 Y N -0.803 119.457 120.300 -0.067 0.000 2.092 98 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 98 Y C 2.192 178.026 175.900 -0.111 0.000 1.126 98 Y CA 1.711 59.719 58.100 -0.153 0.000 1.111 98 Y CB -0.905 37.364 38.460 -0.319 0.000 0.987 98 Y HN 0.332 nan 8.280 nan 0.000 0.489 99 Y N 0.780 120.936 120.300 -0.239 0.000 2.181 99 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 99 Y C 3.107 178.886 175.900 -0.202 0.000 1.146 99 Y CA 1.847 59.748 58.100 -0.333 0.000 1.164 99 Y CB -1.275 37.106 38.460 -0.131 0.000 0.982 99 Y HN 0.327 nan 8.280 nan 0.000 0.515 100 S N -0.746 114.989 115.700 0.059 0.000 2.440 100 S HA -0.200 4.270 4.470 -0.001 0.000 0.238 100 S C 2.008 176.600 174.600 -0.015 0.000 1.010 100 S CA 1.218 59.435 58.200 0.028 0.000 0.972 100 S CB -0.944 62.284 63.200 0.047 0.000 0.774 100 S HN 0.502 nan 8.310 nan 0.000 0.501 101 S N 1.032 116.699 115.700 -0.054 0.000 2.527 101 S HA 0.276 4.746 4.470 -0.001 0.000 0.222 101 S C 0.809 175.368 174.600 -0.069 0.000 0.985 101 S CA -0.410 57.761 58.200 -0.049 0.000 0.921 101 S CB -0.668 62.514 63.200 -0.030 0.000 0.772 101 S HN 0.517 nan 8.310 nan 0.000 0.529 102 L N 0.000 121.153 121.223 -0.117 0.000 0.000 102 L HA 0.000 4.340 4.340 -0.001 0.000 0.000 102 L CA 0.000 54.778 54.840 -0.103 0.000 0.000 102 L CB 0.000 41.965 42.059 -0.156 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000