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_G 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 -0.000 0.000 0.244 22 G C 0.000 174.914 174.900 0.024 0.000 0.946 22 G CA 0.000 45.114 45.100 0.024 0.000 0.502 23 D N 0.312 120.724 120.400 0.019 0.000 2.443 23 D HA 0.566 5.206 4.640 -0.000 0.000 0.221 23 D C 1.253 177.564 176.300 0.018 0.000 1.097 23 D CA 0.234 54.242 54.000 0.013 0.000 0.865 23 D CB 1.259 42.060 40.800 0.001 0.000 1.034 23 D HN 0.557 nan 8.370 nan 0.000 0.511 24 A N 3.890 126.732 122.820 0.036 0.000 1.933 24 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 24 A C 2.103 179.696 177.584 0.015 0.000 1.175 24 A CA 1.757 53.838 52.037 0.073 0.000 0.628 24 A CB -0.512 18.549 19.000 0.101 0.000 0.814 24 A HN 0.630 nan 8.150 nan 0.000 0.444 25 A N -0.062 122.750 122.820 -0.013 0.000 1.877 25 A HA 0.142 4.461 4.320 -0.000 0.000 0.216 25 A C 2.511 180.033 177.584 -0.104 0.000 1.186 25 A CA 2.144 54.145 52.037 -0.060 0.000 0.620 25 A CB -1.040 17.939 19.000 -0.035 0.000 0.822 25 A HN 1.077 nan 8.150 nan 0.000 0.443 26 A N -0.629 122.148 122.820 -0.071 0.000 1.969 26 A HA 0.165 4.485 4.320 -0.000 0.000 0.218 26 A C 2.366 179.882 177.584 -0.113 0.000 1.169 26 A CA 1.812 53.803 52.037 -0.077 0.000 0.635 26 A CB -1.265 17.710 19.000 -0.041 0.000 0.810 26 A HN 0.715 nan 8.150 nan 0.000 0.445 27 G N -0.716 108.022 108.800 -0.102 0.000 2.402 27 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 27 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 27 G C 1.602 176.246 174.900 -0.427 0.000 1.162 27 G CA 1.060 46.084 45.100 -0.126 0.000 0.777 27 G HN 0.645 nan 8.290 nan 0.000 0.539 28 Q N 0.277 119.663 119.800 -0.690 0.000 2.096 28 Q HA -0.053 4.287 4.340 -0.000 0.000 0.204 28 Q C 2.738 178.369 176.000 -0.616 0.000 0.982 28 Q CA 1.724 56.773 55.803 -1.258 0.000 0.850 28 Q CB -0.350 27.850 28.738 -0.897 0.000 0.901 28 Q HN 0.388 nan 8.270 nan 0.000 0.422 29 A N 0.933 123.550 122.820 -0.339 0.000 1.877 29 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 29 A C 2.051 179.540 177.584 -0.159 0.000 1.186 29 A CA 1.884 53.803 52.037 -0.197 0.000 0.620 29 A CB -0.553 18.370 19.000 -0.128 0.000 0.822 29 A HN 0.326 nan 8.150 nan 0.000 0.443 30 K N 0.257 120.565 120.400 -0.152 0.000 2.147 30 K HA 0.064 4.384 4.320 -0.000 0.000 0.205 30 K C 1.772 178.338 176.600 -0.056 0.000 1.049 30 K CA 1.363 57.602 56.287 -0.080 0.000 0.936 30 K CB -0.539 31.930 32.500 -0.050 0.000 0.722 30 K HN 0.332 nan 8.250 nan 0.000 0.446 31 A N 0.330 123.075 122.820 -0.126 0.000 2.178 31 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 31 A C 2.191 179.805 177.584 0.050 0.000 1.157 31 A CA 1.521 53.546 52.037 -0.020 0.000 0.689 31 A CB -0.826 18.060 19.000 -0.189 0.000 0.787 31 A HN 0.408 nan 8.150 nan 0.000 0.465 32 A N 0.115 122.930 122.820 -0.009 0.000 1.948 32 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 32 A C 2.188 179.804 177.584 0.053 0.000 1.177 32 A CA 2.078 54.126 52.037 0.017 0.000 0.636 32 A CB -1.141 17.852 19.000 -0.011 0.000 0.815 32 A HN 1.226 nan 8.150 nan 0.000 0.449 33 V N -3.780 116.167 119.914 0.054 0.000 3.380 33 V HA -0.100 4.020 4.120 -0.000 0.000 0.268 33 V C 1.752 177.904 176.094 0.097 0.000 1.168 33 V CA 1.369 63.706 62.300 0.060 0.000 1.156 33 V CB -1.463 30.387 31.823 0.044 0.000 0.785 33 V HN 0.560 nan 8.190 nan 0.000 0.487 34 C N 0.439 119.830 119.300 0.153 0.000 2.735 34 C HA 0.601 5.061 4.460 -0.000 0.000 0.271 34 C C 3.001 178.129 174.990 0.230 0.000 1.281 34 C CA 0.254 59.410 59.018 0.230 0.000 1.719 34 C CB -0.728 27.212 27.740 0.333 0.000 2.024 34 C HN 0.634 nan 8.230 nan 0.000 0.566 35 A N 1.321 124.249 122.820 0.179 0.000 1.969 35 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 35 A C 2.336 179.984 177.584 0.107 0.000 1.169 35 A CA 1.737 53.872 52.037 0.164 0.000 0.635 35 A CB -0.641 18.434 19.000 0.124 0.000 0.810 35 A HN 0.545 nan 8.150 nan 0.000 0.445 36 A N -1.626 121.238 122.820 0.074 0.000 2.067 36 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 36 A C 2.045 179.639 177.584 0.017 0.000 1.158 36 A CA 1.697 53.756 52.037 0.037 0.000 0.661 36 A CB -0.731 18.286 19.000 0.028 0.000 0.801 36 A HN 0.590 nan 8.150 nan 0.000 0.452 37 C N -2.836 116.479 119.300 0.026 0.000 2.563 37 C HA 0.240 4.700 4.460 -0.000 0.000 0.346 37 C C 1.834 176.749 174.990 -0.125 0.000 1.334 37 C CA 0.161 59.172 59.018 -0.013 0.000 1.938 37 C CB -0.699 27.004 27.740 -0.062 0.000 2.445 37 C HN 0.683 nan 8.230 nan 0.000 0.541 38 H N 0.603 119.738 119.070 0.108 0.000 2.652 38 H HA 0.331 4.887 4.556 -0.000 0.000 0.274 38 H C 1.221 176.595 175.328 0.076 0.000 1.021 38 H CA 1.106 57.190 56.048 0.061 0.000 1.187 38 H CB 0.143 29.881 29.762 -0.040 0.000 1.505 38 H HN 0.545 nan 8.280 nan 0.000 0.530 39 G N 0.324 109.222 108.800 0.164 0.000 2.712 39 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 39 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 39 G C 0.943 175.953 174.900 0.182 0.000 1.321 39 G CA -0.122 45.059 45.100 0.136 0.000 0.813 39 G HN 0.369 nan 8.290 nan 0.000 0.599 40 A N 0.227 123.131 122.820 0.140 0.000 1.940 40 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 40 A C 1.917 179.628 177.584 0.211 0.000 1.176 40 A CA 2.584 54.712 52.037 0.152 0.000 0.631 40 A CB -0.320 18.740 19.000 0.100 0.000 0.814 40 A HN 1.507 nan 8.150 nan 0.000 0.446 41 D N -2.780 117.734 120.400 0.191 0.000 2.368 41 D HA 0.331 4.971 4.640 -0.000 0.000 0.218 41 D C 1.057 177.506 176.300 0.249 0.000 1.112 41 D CA 0.627 54.741 54.000 0.189 0.000 0.834 41 D CB -0.576 40.290 40.800 0.109 0.000 0.953 41 D HN 0.759 nan 8.370 nan 0.000 0.505 42 G N 0.846 109.847 108.800 0.335 0.000 2.162 42 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 42 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 42 G C 0.053 175.013 174.900 0.100 0.000 0.976 42 G CA 0.079 45.303 45.100 0.206 0.000 0.655 42 G HN 0.593 nan 8.290 nan 0.000 0.533 43 N N 0.925 119.693 118.700 0.112 0.000 2.420 43 N HA 0.647 5.387 4.740 -0.000 0.000 0.249 43 N C 0.366 175.924 175.510 0.080 0.000 1.033 43 N CA 0.671 53.768 53.050 0.078 0.000 0.944 43 N CB 0.764 39.287 38.487 0.060 0.000 1.113 43 N HN 0.743 nan 8.380 nan 0.000 0.502 44 A N 2.261 125.129 122.820 0.081 0.000 2.264 44 A HA 0.548 4.868 4.320 -0.000 0.000 0.304 44 A C 1.044 178.645 177.584 0.028 0.000 1.100 44 A CA -0.020 52.060 52.037 0.072 0.000 0.839 44 A CB 0.509 19.580 19.000 0.119 0.000 1.121 44 A HN 0.815 nan 8.150 nan 0.000 0.496 45 T N -1.814 112.728 114.554 -0.019 0.000 3.010 45 T HA 0.265 4.615 4.350 -0.000 0.000 0.253 45 T C 0.372 175.017 174.700 -0.093 0.000 0.939 45 T CA 0.043 62.119 62.100 -0.041 0.000 0.910 45 T CB -0.631 68.212 68.868 -0.041 0.000 1.226 45 T HN 0.383 nan 8.240 nan 0.000 0.508 46 I N 3.926 124.377 120.570 -0.197 0.000 2.668 46 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 46 I C -2.296 173.716 176.117 -0.175 0.000 1.168 46 I CA -2.050 59.050 61.300 -0.335 0.000 1.424 46 I CB 0.335 37.822 38.000 -0.854 0.000 1.377 46 I HN 0.049 nan 8.210 nan 0.000 0.560 47 P HA -0.030 nan 4.420 nan 0.000 0.261 47 P C 0.819 178.186 177.300 0.111 0.000 1.173 47 P CA 0.835 63.938 63.100 0.005 0.000 0.760 47 P CB 0.460 32.156 31.700 -0.005 0.000 0.783 48 G N 1.591 110.479 108.800 0.147 0.000 2.217 48 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.246 48 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.246 48 G C -0.183 174.882 174.900 0.276 0.000 0.990 48 G CA -0.444 44.773 45.100 0.195 0.000 0.627 48 G HN 0.512 nan 8.290 nan 0.000 0.522 49 Y N 2.243 122.529 120.300 -0.023 0.000 2.323 49 Y HA 0.520 5.070 4.550 -0.000 0.000 0.331 49 Y C -1.606 174.304 175.900 0.016 0.000 1.092 49 Y CA -2.099 55.974 58.100 -0.044 0.000 1.150 49 Y CB 1.805 40.186 38.460 -0.131 0.000 1.200 49 Y HN 0.044 nan 8.280 nan 0.000 0.472 50 P HA 0.150 nan 4.420 nan 0.000 0.290 50 P C -1.188 176.230 177.300 0.197 0.000 1.275 50 P CA -0.659 62.540 63.100 0.166 0.000 0.841 50 P CB 1.145 32.928 31.700 0.138 0.000 1.042 51 N N 1.626 120.390 118.700 0.107 0.000 2.508 51 N HA 0.116 4.856 4.740 -0.000 0.000 0.264 51 N C 0.969 176.465 175.510 -0.022 0.000 1.216 51 N CA -0.087 52.999 53.050 0.061 0.000 0.943 51 N CB 0.900 39.410 38.487 0.039 0.000 1.113 51 N HN 0.431 nan 8.380 nan 0.000 0.447 52 L N 0.171 121.316 121.223 -0.130 0.000 2.642 52 L HA 0.180 4.520 4.340 -0.000 0.000 0.233 52 L C 0.939 177.729 176.870 -0.133 0.000 1.077 52 L CA -0.020 54.647 54.840 -0.288 0.000 0.879 52 L CB 0.063 41.610 42.059 -0.854 0.000 1.151 52 L HN 0.432 nan 8.230 nan 0.000 0.495 53 K N 1.324 121.704 120.400 -0.035 0.000 2.453 53 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 53 K C 1.107 177.712 176.600 0.009 0.000 1.045 53 K CA 1.021 57.328 56.287 0.033 0.000 1.059 53 K CB 0.281 32.806 32.500 0.042 0.000 0.901 53 K HN 0.245 nan 8.250 nan 0.000 0.475 54 G N 2.368 111.173 108.800 0.007 0.000 2.184 54 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.264 54 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.264 54 G C 0.024 174.930 174.900 0.011 0.000 0.975 54 G CA 0.576 45.677 45.100 0.001 0.000 0.642 54 G HN 0.668 nan 8.290 nan 0.000 0.536 55 Q N 1.132 120.946 119.800 0.022 0.000 2.421 55 Q HA 0.347 4.687 4.340 -0.000 0.000 0.255 55 Q C 0.758 176.799 176.000 0.068 0.000 1.013 55 Q CA -0.196 55.633 55.803 0.043 0.000 0.895 55 Q CB 0.325 29.104 28.738 0.068 0.000 1.271 55 Q HN 0.433 nan 8.270 nan 0.000 0.460 56 N N 2.384 121.130 118.700 0.077 0.000 2.412 56 N HA -0.137 4.603 4.740 -0.000 0.000 0.258 56 N C 0.403 175.987 175.510 0.123 0.000 1.236 56 N CA 0.455 53.557 53.050 0.087 0.000 0.882 56 N CB 0.595 39.129 38.487 0.077 0.000 1.066 56 N HN 0.866 nan 8.380 nan 0.000 0.465 57 E N 2.402 122.652 120.200 0.083 0.000 2.051 57 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 57 E C 1.038 177.682 176.600 0.073 0.000 0.991 57 E CA 1.147 57.591 56.400 0.074 0.000 0.799 57 E CB 0.177 29.909 29.700 0.053 0.000 0.748 57 E HN 0.624 nan 8.360 nan 0.000 0.449 58 Q N -0.586 119.260 119.800 0.075 0.000 2.230 58 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 58 Q C 1.776 177.817 176.000 0.069 0.000 0.963 58 Q CA 0.896 56.734 55.803 0.058 0.000 0.866 58 Q CB -0.341 28.428 28.738 0.052 0.000 0.931 58 Q HN 0.468 nan 8.270 nan 0.000 0.452 59 Y N 1.051 121.353 120.300 0.004 0.000 2.200 59 Y HA -0.167 4.382 4.550 -0.000 0.000 0.290 59 Y C 1.985 177.888 175.900 0.004 0.000 1.137 59 Y CA 1.163 59.263 58.100 -0.000 0.000 1.163 59 Y CB -0.247 38.210 38.460 -0.004 0.000 0.988 59 Y HN -0.003 nan 8.280 nan 0.000 0.518 60 I N -1.115 119.435 120.570 -0.033 0.000 2.208 60 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 60 I C 2.224 178.264 176.117 -0.130 0.000 1.097 60 I CA 1.384 62.620 61.300 -0.105 0.000 1.363 60 I CB -0.658 37.352 38.000 0.017 0.000 1.051 60 I HN 0.094 nan 8.210 nan 0.000 0.413 61 V N 0.906 120.778 119.914 -0.071 0.000 2.261 61 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 61 V C 2.688 178.721 176.094 -0.101 0.000 1.047 61 V CA 2.319 64.587 62.300 -0.053 0.000 1.015 61 V CB -0.835 30.977 31.823 -0.019 0.000 0.642 61 V HN 0.621 nan 8.190 nan 0.000 0.446 62 S N 1.128 116.743 115.700 -0.142 0.000 2.382 62 S HA -0.204 4.266 4.470 -0.000 0.000 0.228 62 S C 2.122 176.579 174.600 -0.240 0.000 1.027 62 S CA 1.751 59.858 58.200 -0.156 0.000 0.991 62 S CB -0.699 62.425 63.200 -0.126 0.000 0.823 62 S HN 0.736 nan 8.310 nan 0.000 0.469 63 S N 2.304 117.757 115.700 -0.411 0.000 2.371 63 S HA 0.079 4.549 4.470 -0.000 0.000 0.224 63 S C 1.911 176.435 174.600 -0.126 0.000 1.029 63 S CA 0.882 58.838 58.200 -0.406 0.000 0.978 63 S CB -0.949 61.846 63.200 -0.675 0.000 0.833 63 S HN 0.567 nan 8.310 nan 0.000 0.466 64 I N 1.921 122.466 120.570 -0.042 0.000 2.226 64 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 64 I C 2.664 178.818 176.117 0.061 0.000 1.100 64 I CA 1.340 62.699 61.300 0.099 0.000 1.374 64 I CB -0.333 37.689 38.000 0.036 0.000 1.057 64 I HN 0.280 nan 8.210 nan 0.000 0.413 65 K N 1.000 121.387 120.400 -0.022 0.000 2.097 65 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 65 K C 2.302 178.866 176.600 -0.060 0.000 1.049 65 K CA 1.406 57.675 56.287 -0.029 0.000 0.933 65 K CB -0.279 32.196 32.500 -0.041 0.000 0.717 65 K HN 0.321 nan 8.250 nan 0.000 0.442 66 A N 0.914 123.650 122.820 -0.140 0.000 1.892 66 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 66 A C 1.911 179.351 177.584 -0.240 0.000 1.188 66 A CA 1.517 53.415 52.037 -0.232 0.000 0.631 66 A CB -0.851 17.929 19.000 -0.368 0.000 0.822 66 A HN 0.292 nan 8.150 nan 0.000 0.447 67 Y N -0.303 119.966 120.300 -0.052 0.000 2.242 67 Y HA -0.131 4.419 4.550 0.000 0.000 0.291 67 Y C 2.393 178.275 175.900 -0.029 0.000 1.137 67 Y CA 1.697 59.774 58.100 -0.038 0.000 1.181 67 Y CB -0.288 38.148 38.460 -0.040 0.000 0.989 67 Y HN 0.317 nan 8.280 nan 0.000 0.527 68 K N 0.250 120.716 120.400 0.111 0.000 2.097 68 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 68 K C 1.144 177.761 176.600 0.028 0.000 1.049 68 K CA 1.618 57.942 56.287 0.061 0.000 0.933 68 K CB -0.064 32.460 32.500 0.040 0.000 0.717 68 K HN 0.199 nan 8.250 nan 0.000 0.442 69 N N 0.981 119.682 118.700 0.001 0.000 2.398 69 N HA -0.005 4.734 4.740 -0.000 0.000 0.188 69 N C -0.574 174.924 175.510 -0.019 0.000 1.122 69 N CA 0.458 53.500 53.050 -0.014 0.000 0.866 69 N CB 0.444 38.912 38.487 -0.031 0.000 0.970 69 N HN 0.167 nan 8.380 nan 0.000 0.462 70 K N -0.205 120.188 120.400 -0.012 0.000 3.160 70 K HA -0.204 4.116 4.320 -0.000 0.000 0.280 70 K C 0.001 176.576 176.600 -0.042 0.000 1.154 70 K CA 0.630 56.911 56.287 -0.008 0.000 0.822 70 K CB -1.412 31.091 32.500 0.005 0.000 1.239 70 K HN 0.368 nan 8.250 nan 0.000 0.489 71 E N 0.297 120.446 120.200 -0.085 0.000 2.502 71 E HA 0.014 4.364 4.350 -0.000 0.000 0.194 71 E C 0.018 176.537 176.600 -0.134 0.000 1.062 71 E CA 0.329 56.669 56.400 -0.098 0.000 0.867 71 E CB 0.270 29.907 29.700 -0.104 0.000 0.888 71 E HN 0.225 nan 8.360 nan 0.000 0.510 72 R N 0.269 120.661 120.500 -0.181 0.000 2.480 72 R HA 0.452 4.792 4.340 -0.000 0.000 0.306 72 R C -0.887 175.391 176.300 -0.036 0.000 0.958 72 R CA -0.312 55.688 56.100 -0.168 0.000 0.861 72 R CB 2.164 32.217 30.300 -0.413 0.000 1.171 72 R HN -0.118 nan 8.270 nan 0.000 0.445 73 S N 1.222 116.921 115.700 -0.001 0.000 2.618 73 S HA 0.815 5.285 4.470 -0.000 0.000 0.277 73 S C -0.880 173.738 174.600 0.030 0.000 1.138 73 S CA 0.130 58.344 58.200 0.024 0.000 0.844 73 S CB 1.881 65.085 63.200 0.006 0.000 1.127 73 S HN 0.952 nan 8.310 nan 0.000 0.474 74 G N 1.003 109.821 108.800 0.030 0.000 2.879 74 G HA2 0.420 4.380 3.960 -0.000 0.000 0.686 74 G HA3 0.420 4.380 3.960 -0.000 0.000 0.686 74 G C 0.918 175.834 174.900 0.027 0.000 1.115 74 G CA 0.160 45.275 45.100 0.024 0.000 0.770 74 G HN 2.292 nan 8.290 nan 0.000 0.601 75 G N 0.456 109.267 108.800 0.019 0.000 2.591 75 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.298 75 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.298 75 G C 1.429 176.332 174.900 0.004 0.000 1.195 75 G CA 0.930 46.039 45.100 0.015 0.000 0.989 75 G HN 1.703 nan 8.290 nan 0.000 0.551 76 L N 1.571 122.788 121.223 -0.010 0.000 2.376 76 L HA 0.145 4.485 4.340 -0.000 0.000 0.219 76 L C 3.348 180.177 176.870 -0.069 0.000 1.133 76 L CA 1.354 56.153 54.840 -0.068 0.000 0.816 76 L CB -0.653 41.328 42.059 -0.131 0.000 0.933 76 L HN 0.723 nan 8.230 nan 0.000 0.449 77 A N 0.364 123.197 122.820 0.022 0.000 2.019 77 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 77 A C 2.549 180.184 177.584 0.084 0.000 1.164 77 A CA 1.555 53.670 52.037 0.130 0.000 0.644 77 A CB -0.393 18.726 19.000 0.199 0.000 0.805 77 A HN 0.395 nan 8.150 nan 0.000 0.449 78 A N -0.519 122.321 122.820 0.033 0.000 1.930 78 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 78 A C 2.179 179.754 177.584 -0.014 0.000 1.175 78 A CA 1.568 53.618 52.037 0.022 0.000 0.627 78 A CB -0.774 18.235 19.000 0.014 0.000 0.815 78 A HN 0.350 nan 8.150 nan 0.000 0.443 79 V N -0.606 119.275 119.914 -0.056 0.000 2.287 79 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 79 V C 2.563 178.578 176.094 -0.131 0.000 1.053 79 V CA 2.422 64.668 62.300 -0.090 0.000 1.027 79 V CB -0.625 31.122 31.823 -0.126 0.000 0.646 79 V HN 0.650 nan 8.190 nan 0.000 0.447 80 M N -0.402 119.062 119.600 -0.225 0.000 2.254 80 M HA -0.096 4.384 4.480 -0.000 0.000 0.265 80 M C 2.108 178.299 176.300 -0.182 0.000 1.066 80 M CA 1.551 56.639 55.300 -0.353 0.000 1.123 80 M CB -0.738 31.341 32.600 -0.868 0.000 1.388 80 M HN 0.311 nan 8.290 nan 0.000 0.425 81 Q N -0.466 119.335 119.800 0.002 0.000 2.096 81 Q HA -0.227 4.113 4.340 -0.000 0.000 0.208 81 Q C 2.041 178.061 176.000 0.034 0.000 0.993 81 Q CA 2.149 58.011 55.803 0.098 0.000 0.862 81 Q CB -0.468 28.330 28.738 0.099 0.000 0.915 81 Q HN 0.695 nan 8.270 nan 0.000 0.416 82 A N 0.441 123.262 122.820 0.002 0.000 1.898 82 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 82 A C 2.020 179.602 177.584 -0.003 0.000 1.181 82 A CA 1.135 53.172 52.037 0.001 0.000 0.620 82 A CB -0.292 18.705 19.000 -0.005 0.000 0.819 82 A HN 0.244 nan 8.150 nan 0.000 0.442 83 Q N -0.429 119.358 119.800 -0.022 0.000 2.119 83 Q HA -0.049 4.291 4.340 -0.000 0.000 0.201 83 Q C 2.371 178.371 176.000 -0.000 0.000 0.972 83 Q CA 1.522 57.317 55.803 -0.014 0.000 0.847 83 Q CB -0.774 27.947 28.738 -0.029 0.000 0.903 83 Q HN 0.649 nan 8.270 nan 0.000 0.433 84 A N 1.324 124.144 122.820 0.000 0.000 1.972 84 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 84 A C 2.334 179.938 177.584 0.034 0.000 1.169 84 A CA 1.870 53.926 52.037 0.032 0.000 0.635 84 A CB -0.584 18.469 19.000 0.088 0.000 0.810 84 A HN 0.475 nan 8.150 nan 0.000 0.446 85 S N 0.016 115.734 115.700 0.029 0.000 2.469 85 S HA -0.053 4.417 4.470 -0.000 0.000 0.238 85 S C 1.593 176.204 174.600 0.018 0.000 0.998 85 S CA 1.310 59.524 58.200 0.024 0.000 0.957 85 S CB -0.665 62.547 63.200 0.020 0.000 0.764 85 S HN 0.481 nan 8.310 nan 0.000 0.514 86 L N 0.237 121.470 121.223 0.017 0.000 2.478 86 L HA 0.296 4.636 4.340 -0.000 0.000 0.223 86 L C 0.424 177.304 176.870 0.016 0.000 1.140 86 L CA 0.238 55.087 54.840 0.015 0.000 0.842 86 L CB -0.397 41.671 42.059 0.015 0.000 0.953 86 L HN 0.278 nan 8.230 nan 0.000 0.452 87 L N -0.425 120.810 121.223 0.020 0.000 2.322 87 L HA 0.322 4.662 4.340 -0.000 0.000 0.279 87 L C 0.599 177.479 176.870 0.017 0.000 1.036 87 L CA -0.454 54.399 54.840 0.021 0.000 0.807 87 L CB 1.682 43.758 42.059 0.028 0.000 1.226 87 L HN 0.034 nan 8.230 nan 0.000 0.433 88 S N -0.382 115.327 115.700 0.014 0.000 2.652 88 S HA 0.186 4.656 4.470 -0.000 0.000 0.270 88 S C 0.498 175.106 174.600 0.012 0.000 1.243 88 S CA -0.792 57.414 58.200 0.011 0.000 0.999 88 S CB 1.392 64.597 63.200 0.008 0.000 0.973 88 S HN 0.595 nan 8.310 nan 0.000 0.544 89 D N 1.141 121.547 120.400 0.009 0.000 2.133 89 D HA -0.136 4.504 4.640 -0.000 0.000 0.195 89 D C 1.302 177.609 176.300 0.011 0.000 0.997 89 D CA 1.621 55.626 54.000 0.009 0.000 0.840 89 D CB -0.480 40.323 40.800 0.006 0.000 0.947 89 D HN 0.616 nan 8.370 nan 0.000 0.452 90 D N 0.769 121.175 120.400 0.010 0.000 2.106 90 D HA -0.138 4.502 4.640 -0.000 0.000 0.191 90 D C 1.616 177.924 176.300 0.014 0.000 0.997 90 D CA 0.964 54.970 54.000 0.010 0.000 0.834 90 D CB -0.358 40.445 40.800 0.006 0.000 0.956 90 D HN 0.210 nan 8.370 nan 0.000 0.448 91 D N 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