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_Y 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 0.000 174.916 174.900 0.027 0.000 0.946 22 G CA 0.000 45.116 45.100 0.027 0.000 0.502 23 D N 0.400 120.815 120.400 0.024 0.000 2.427 23 D HA 0.549 5.189 4.640 0.000 0.000 0.226 23 D C 1.312 177.630 176.300 0.030 0.000 1.076 23 D CA 0.220 54.232 54.000 0.020 0.000 0.849 23 D CB 1.478 42.283 40.800 0.009 0.000 1.052 23 D HN 0.530 nan 8.370 nan 0.000 0.515 24 A N 3.839 126.688 122.820 0.047 0.000 1.940 24 A HA -0.117 4.203 4.320 0.000 0.000 0.219 24 A C 2.073 179.694 177.584 0.062 0.000 1.176 24 A CA 1.955 54.047 52.037 0.092 0.000 0.631 24 A CB -0.418 18.640 19.000 0.097 0.000 0.814 24 A HN 0.621 nan 8.150 nan 0.000 0.446 25 A N -0.258 122.574 122.820 0.021 0.000 1.902 25 A HA 0.168 4.488 4.320 0.000 0.000 0.217 25 A C 2.484 180.029 177.584 -0.065 0.000 1.181 25 A CA 2.035 54.060 52.037 -0.020 0.000 0.623 25 A CB -0.936 18.058 19.000 -0.010 0.000 0.818 25 A HN 1.072 nan 8.150 nan 0.000 0.443 26 A N -0.503 122.290 122.820 -0.045 0.000 1.930 26 A HA 0.181 4.501 4.320 0.000 0.000 0.217 26 A C 2.365 179.892 177.584 -0.096 0.000 1.175 26 A CA 1.775 53.778 52.037 -0.056 0.000 0.627 26 A CB -1.283 17.701 19.000 -0.026 0.000 0.815 26 A HN 0.674 nan 8.150 nan 0.000 0.443 27 G N -0.689 108.056 108.800 -0.092 0.000 2.433 27 G HA2 -0.310 3.651 3.960 0.000 0.000 0.216 27 G HA3 -0.310 3.651 3.960 0.000 0.000 0.216 27 G C 1.625 176.231 174.900 -0.489 0.000 1.186 27 G CA 1.123 46.134 45.100 -0.148 0.000 0.779 27 G HN 0.611 nan 8.290 nan 0.000 0.543 28 Q N 0.218 119.574 119.800 -0.740 0.000 2.045 28 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 28 Q C 2.809 178.517 176.000 -0.487 0.000 0.991 28 Q CA 1.891 57.068 55.803 -1.043 0.000 0.851 28 Q CB -0.415 27.967 28.738 -0.593 0.000 0.911 28 Q HN 0.401 nan 8.270 nan 0.000 0.418 29 A N 0.479 123.133 122.820 -0.276 0.000 2.032 29 A HA -0.224 4.096 4.320 0.000 0.000 0.221 29 A C 1.963 179.466 177.584 -0.135 0.000 1.165 29 A CA 1.966 53.907 52.037 -0.160 0.000 0.645 29 A CB -0.387 18.550 19.000 -0.104 0.000 0.807 29 A HN 0.282 nan 8.150 nan 0.000 0.453 30 K N -0.678 119.631 120.400 -0.152 0.000 2.393 30 K HA 0.390 4.710 4.320 0.000 0.000 0.193 30 K C 1.393 177.954 176.600 -0.064 0.000 1.026 30 K CA 0.878 57.115 56.287 -0.084 0.000 1.064 30 K CB -0.182 32.286 32.500 -0.053 0.000 0.833 30 K HN 0.264 nan 8.250 nan 0.000 0.521 31 A N -0.065 122.675 122.820 -0.134 0.000 2.218 31 A HA 0.296 4.616 4.320 0.000 0.000 0.209 31 A C 2.031 179.638 177.584 0.040 0.000 1.168 31 A CA 0.810 52.822 52.037 -0.042 0.000 0.804 31 A CB -0.418 18.445 19.000 -0.228 0.000 0.834 31 A HN 0.305 nan 8.150 nan 0.000 0.482 32 A N -0.297 122.522 122.820 -0.001 0.000 1.908 32 A HA -0.121 4.199 4.320 0.000 0.000 0.218 32 A C 2.221 179.840 177.584 0.057 0.000 1.181 32 A CA 1.855 53.908 52.037 0.027 0.000 0.627 32 A CB -0.978 18.024 19.000 0.004 0.000 0.818 32 A HN 0.884 nan 8.150 nan 0.000 0.445 33 V N -0.402 119.544 119.914 0.054 0.000 2.626 33 V HA -0.238 3.883 4.120 0.000 0.000 0.252 33 V C 2.289 178.436 176.094 0.088 0.000 1.067 33 V CA 2.305 64.638 62.300 0.056 0.000 1.081 33 V CB -0.897 30.951 31.823 0.042 0.000 0.686 33 V HN 0.709 nan 8.190 nan 0.000 0.468 34 C N 0.543 119.930 119.300 0.145 0.000 2.435 34 C HA 0.064 4.524 4.460 0.000 0.000 0.279 34 C C 3.053 178.169 174.990 0.210 0.000 1.321 34 C CA 0.593 59.748 59.018 0.227 0.000 1.752 34 C CB -1.664 26.281 27.740 0.342 0.000 1.959 34 C HN 0.693 nan 8.230 nan 0.000 0.500 35 A N 1.167 124.097 122.820 0.183 0.000 1.978 35 A HA 0.008 4.328 4.320 0.000 0.000 0.220 35 A C 2.398 180.027 177.584 0.075 0.000 1.170 35 A CA 2.023 54.150 52.037 0.151 0.000 0.636 35 A CB -0.839 18.235 19.000 0.123 0.000 0.810 35 A HN 0.606 nan 8.150 nan 0.000 0.448 36 A N -1.411 121.436 122.820 0.045 0.000 1.958 36 A HA -0.226 4.094 4.320 0.000 0.000 0.221 36 A C 2.087 179.648 177.584 -0.039 0.000 1.178 36 A CA 2.056 54.094 52.037 0.002 0.000 0.642 36 A CB -0.899 18.103 19.000 0.004 0.000 0.816 36 A HN 0.695 nan 8.150 nan 0.000 0.453 37 C N -3.415 115.851 119.300 -0.058 0.000 3.364 37 C HA 0.315 4.775 4.460 0.000 0.000 0.340 37 C C 1.652 176.522 174.990 -0.200 0.000 1.336 37 C CA -0.019 58.927 59.018 -0.121 0.000 1.778 37 C CB -0.660 27.008 27.740 -0.122 0.000 2.398 37 C HN 0.692 nan 8.230 nan 0.000 0.667 38 H N 0.666 119.784 119.070 0.079 0.000 2.893 38 H HA 0.357 4.913 4.556 -0.000 0.000 0.270 38 H C 1.163 176.524 175.328 0.055 0.000 1.095 38 H CA 1.177 57.250 56.048 0.042 0.000 1.186 38 H CB 0.662 30.384 29.762 -0.067 0.000 1.562 38 H HN 0.498 nan 8.280 nan 0.000 0.536 39 G N 0.374 109.259 108.800 0.142 0.000 2.675 39 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 39 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 39 G C 0.879 175.871 174.900 0.153 0.000 1.215 39 G CA -0.157 45.010 45.100 0.111 0.000 0.777 39 G HN 0.324 nan 8.290 nan 0.000 0.638 40 A N 0.164 123.051 122.820 0.111 0.000 1.948 40 A HA 0.055 4.375 4.320 0.000 0.000 0.220 40 A C 1.782 179.461 177.584 0.157 0.000 1.177 40 A CA 2.838 54.946 52.037 0.118 0.000 0.636 40 A CB -0.151 18.893 19.000 0.074 0.000 0.815 40 A HN 1.578 nan 8.150 nan 0.000 0.449 41 D N -3.327 117.161 120.400 0.146 0.000 2.571 41 D HA 0.373 5.013 4.640 0.000 0.000 0.239 41 D C 0.912 177.318 176.300 0.175 0.000 1.267 41 D CA 0.793 54.875 54.000 0.137 0.000 0.823 41 D CB -0.214 40.633 40.800 0.078 0.000 1.056 41 D HN 0.529 nan 8.370 nan 0.000 0.494 42 G N 0.715 109.679 108.800 0.274 0.000 2.184 42 G HA2 -0.281 3.679 3.960 0.000 0.000 0.264 42 G HA3 -0.281 3.679 3.960 0.000 0.000 0.264 42 G C 0.006 174.979 174.900 0.121 0.000 0.975 42 G CA -0.129 45.116 45.100 0.241 0.000 0.642 42 G HN 0.384 nan 8.290 nan 0.000 0.536 43 N N 1.198 119.962 118.700 0.107 0.000 2.425 43 N HA 0.637 5.377 4.740 0.000 0.000 0.268 43 N C 0.532 176.091 175.510 0.082 0.000 0.991 43 N CA 0.548 53.646 53.050 0.080 0.000 0.931 43 N CB 1.575 40.096 38.487 0.056 0.000 1.130 43 N HN 0.633 nan 8.380 nan 0.000 0.493 44 A N 1.109 123.985 122.820 0.092 0.000 2.346 44 A HA 0.350 4.670 4.320 0.000 0.000 0.252 44 A C 1.162 178.754 177.584 0.014 0.000 1.089 44 A CA 0.079 52.158 52.037 0.070 0.000 0.797 44 A CB 0.154 19.231 19.000 0.129 0.000 1.047 44 A HN 0.719 nan 8.150 nan 0.000 0.494 45 T N -1.912 112.611 114.554 -0.052 0.000 3.004 45 T HA 0.373 4.723 4.350 0.000 0.000 0.266 45 T C 0.147 174.775 174.700 -0.121 0.000 0.986 45 T CA 0.097 62.156 62.100 -0.068 0.000 0.902 45 T CB -0.433 68.394 68.868 -0.068 0.000 1.118 45 T HN 0.368 nan 8.240 nan 0.000 0.522 46 I N 2.971 123.406 120.570 -0.225 0.000 2.359 46 I HA 0.434 4.604 4.170 0.000 0.000 0.294 46 I C -2.526 173.534 176.117 -0.093 0.000 0.987 46 I CA -2.967 58.154 61.300 -0.299 0.000 1.225 46 I CB 1.625 39.135 38.000 -0.817 0.000 1.366 46 I HN -0.106 nan 8.210 nan 0.000 0.466 47 P HA 0.061 nan 4.420 nan 0.000 0.264 47 P C 0.812 178.223 177.300 0.184 0.000 1.183 47 P CA 0.649 63.790 63.100 0.069 0.000 0.763 47 P CB 0.554 32.279 31.700 0.042 0.000 0.807 48 G N 1.282 110.188 108.800 0.177 0.000 2.195 48 G HA2 -0.245 3.715 3.960 0.000 0.000 0.246 48 G HA3 -0.245 3.715 3.960 0.000 0.000 0.246 48 G C -0.268 174.742 174.900 0.185 0.000 0.984 48 G CA -0.435 44.764 45.100 0.165 0.000 0.633 48 G HN 0.504 nan 8.290 nan 0.000 0.525 49 Y N 2.169 122.470 120.300 0.002 0.000 2.323 49 Y HA 0.532 5.082 4.550 -0.000 0.000 0.331 49 Y C -1.569 174.361 175.900 0.049 0.000 1.092 49 Y CA -2.091 56.007 58.100 -0.003 0.000 1.150 49 Y CB 1.826 40.245 38.460 -0.067 0.000 1.200 49 Y HN 0.033 nan 8.280 nan 0.000 0.472 50 P HA 0.121 nan 4.420 nan 0.000 0.282 50 P C -1.130 176.295 177.300 0.208 0.000 1.249 50 P CA -0.573 62.638 63.100 0.185 0.000 0.806 50 P CB 1.018 32.811 31.700 0.155 0.000 0.984 51 N N 1.754 120.525 118.700 0.118 0.000 2.518 51 N HA 0.107 4.847 4.740 0.000 0.000 0.266 51 N C 0.999 176.510 175.510 0.001 0.000 1.196 51 N CA -0.094 53.001 53.050 0.074 0.000 0.947 51 N CB 0.794 39.313 38.487 0.054 0.000 1.098 51 N HN 0.426 nan 8.380 nan 0.000 0.450 52 L N 0.256 121.428 121.223 -0.084 0.000 2.609 52 L HA 0.198 4.538 4.340 0.000 0.000 0.230 52 L C 0.959 177.814 176.870 -0.025 0.000 1.087 52 L CA -0.055 54.675 54.840 -0.184 0.000 0.874 52 L CB 0.039 41.709 42.059 -0.649 0.000 1.114 52 L HN 0.400 nan 8.230 nan 0.000 0.488 53 K N 1.610 122.034 120.400 0.039 0.000 2.437 53 K HA 0.082 4.402 4.320 0.000 0.000 0.277 53 K C 1.149 177.774 176.600 0.041 0.000 1.073 53 K CA 0.978 57.312 56.287 0.078 0.000 1.105 53 K CB 0.118 32.654 32.500 0.061 0.000 0.881 53 K HN 0.271 nan 8.250 nan 0.000 0.475 54 G N 2.536 111.358 108.800 0.036 0.000 2.168 54 G HA2 -0.328 3.632 3.960 0.000 0.000 0.263 54 G HA3 -0.328 3.632 3.960 0.000 0.000 0.263 54 G C 0.053 174.971 174.900 0.029 0.000 0.977 54 G CA 0.648 45.759 45.100 0.019 0.000 0.659 54 G HN 0.656 nan 8.290 nan 0.000 0.533 55 Q N 0.580 120.408 119.800 0.047 0.000 2.432 55 Q HA 0.390 4.730 4.340 0.000 0.000 0.264 55 Q C 0.640 176.689 176.000 0.081 0.000 1.035 55 Q CA 0.114 55.954 55.803 0.062 0.000 0.908 55 Q CB 0.252 29.047 28.738 0.094 0.000 1.280 55 Q HN 0.515 nan 8.270 nan 0.000 0.455 56 N N 1.637 120.387 118.700 0.083 0.000 2.357 56 N HA -0.132 4.608 4.740 0.000 0.000 0.257 56 N C 0.546 176.133 175.510 0.128 0.000 1.250 56 N CA 0.724 53.829 53.050 0.092 0.000 0.862 56 N CB 0.535 39.073 38.487 0.085 0.000 1.066 56 N HN 0.769 nan 8.380 nan 0.000 0.468 57 E N 2.021 122.273 120.200 0.088 0.000 2.047 57 E HA -0.250 4.100 4.350 0.000 0.000 0.191 57 E C 1.120 177.765 176.600 0.076 0.000 0.987 57 E CA 1.096 57.544 56.400 0.079 0.000 0.799 57 E CB 0.111 29.845 29.700 0.057 0.000 0.752 57 E HN 0.723 nan 8.360 nan 0.000 0.449 58 Q N -0.774 119.073 119.800 0.078 0.000 2.167 58 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 58 Q C 1.880 177.925 176.000 0.075 0.000 0.970 58 Q CA 1.277 57.118 55.803 0.064 0.000 0.855 58 Q CB -0.114 28.661 28.738 0.063 0.000 0.911 58 Q HN 0.413 nan 8.270 nan 0.000 0.438 59 Y N 0.838 121.141 120.300 0.006 0.000 2.263 59 Y HA -0.138 4.412 4.550 0.000 0.000 0.292 59 Y C 1.819 177.722 175.900 0.005 0.000 1.130 59 Y CA 1.002 59.102 58.100 0.000 0.000 1.179 59 Y CB -0.105 38.353 38.460 -0.003 0.000 0.998 59 Y HN -0.013 nan 8.280 nan 0.000 0.532 60 I N -1.073 119.489 120.570 -0.013 0.000 2.179 60 I HA -0.317 3.853 4.170 0.000 0.000 0.242 60 I C 2.219 178.269 176.117 -0.111 0.000 1.088 60 I CA 1.314 62.565 61.300 -0.082 0.000 1.357 60 I CB -0.560 37.460 38.000 0.034 0.000 1.051 60 I HN 0.068 nan 8.210 nan 0.000 0.409 61 V N 0.881 120.762 119.914 -0.055 0.000 2.261 61 V HA -0.296 3.824 4.120 0.000 0.000 0.246 61 V C 2.678 178.716 176.094 -0.093 0.000 1.047 61 V CA 2.332 64.606 62.300 -0.044 0.000 1.015 61 V CB -0.933 30.884 31.823 -0.010 0.000 0.642 61 V HN 0.624 nan 8.190 nan 0.000 0.446 62 S N 1.296 116.916 115.700 -0.134 0.000 2.368 62 S HA -0.211 4.259 4.470 0.000 0.000 0.225 62 S C 2.119 176.563 174.600 -0.259 0.000 1.030 62 S CA 1.773 59.875 58.200 -0.163 0.000 0.999 62 S CB -0.765 62.362 63.200 -0.122 0.000 0.844 62 S HN 0.736 nan 8.310 nan 0.000 0.459 63 S N 2.290 117.718 115.700 -0.454 0.000 2.387 63 S HA 0.077 4.547 4.470 0.000 0.000 0.226 63 S C 1.898 176.400 174.600 -0.163 0.000 1.026 63 S CA 0.922 58.853 58.200 -0.450 0.000 0.972 63 S CB -0.938 61.855 63.200 -0.679 0.000 0.814 63 S HN 0.573 nan 8.310 nan 0.000 0.477 64 I N 1.915 122.448 120.570 -0.060 0.000 2.226 64 I HA -0.170 4.000 4.170 0.000 0.000 0.245 64 I C 2.586 178.742 176.117 0.065 0.000 1.100 64 I CA 1.350 62.706 61.300 0.093 0.000 1.374 64 I CB -0.326 37.697 38.000 0.039 0.000 1.057 64 I HN 0.267 nan 8.210 nan 0.000 0.413 65 K N 0.916 121.303 120.400 -0.022 0.000 2.209 65 K HA -0.095 4.225 4.320 0.000 0.000 0.204 65 K C 2.225 178.792 176.600 -0.054 0.000 1.048 65 K CA 1.221 57.493 56.287 -0.025 0.000 0.940 65 K CB -0.178 32.300 32.500 -0.037 0.000 0.729 65 K HN 0.327 nan 8.250 nan 0.000 0.451 66 A N 0.728 123.465 122.820 -0.138 0.000 1.898 66 A HA -0.158 4.162 4.320 0.000 0.000 0.216 66 A C 1.783 179.246 177.584 -0.202 0.000 1.181 66 A CA 1.166 53.074 52.037 -0.214 0.000 0.620 66 A CB -0.675 18.114 19.000 -0.352 0.000 0.819 66 A HN 0.224 nan 8.150 nan 0.000 0.442 67 Y N 0.054 120.325 120.300 -0.049 0.000 2.165 67 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 67 Y C 2.419 178.303 175.900 -0.027 0.000 1.155 67 Y CA 1.881 59.959 58.100 -0.036 0.000 1.164 67 Y CB -0.355 38.083 38.460 -0.036 0.000 0.978 67 Y HN 0.302 nan 8.280 nan 0.000 0.513 68 K N 0.563 121.041 120.400 0.130 0.000 2.057 68 K HA -0.175 4.145 4.320 0.000 0.000 0.207 68 K C 1.063 177.684 176.600 0.035 0.000 1.049 68 K CA 1.749 58.078 56.287 0.069 0.000 0.931 68 K CB -0.311 32.217 32.500 0.047 0.000 0.714 68 K HN 0.405 nan 8.250 nan 0.000 0.440 69 N N 0.675 119.381 118.700 0.010 0.000 2.515 69 N HA -0.003 4.737 4.740 0.000 0.000 0.191 69 N C -0.738 174.768 175.510 -0.008 0.000 1.182 69 N CA 0.159 53.205 53.050 -0.006 0.000 0.879 69 N CB 0.224 38.697 38.487 -0.023 0.000 0.984 69 N HN 0.117 nan 8.380 nan 0.000 0.453 70 K N -0.290 120.114 120.400 0.008 0.000 3.129 70 K HA -0.229 4.091 4.320 0.000 0.000 0.273 70 K C -0.345 176.244 176.600 -0.019 0.000 1.123 70 K CA 0.615 56.908 56.287 0.010 0.000 0.800 70 K CB -1.444 31.062 32.500 0.010 0.000 1.238 70 K HN 0.508 nan 8.250 nan 0.000 0.492 71 E N 0.302 120.465 120.200 -0.061 0.000 2.474 71 E HA 0.021 4.371 4.350 0.000 0.000 0.194 71 E C 0.081 176.615 176.600 -0.110 0.000 1.041 71 E CA 0.215 56.564 56.400 -0.085 0.000 0.874 71 E CB 0.293 29.929 29.700 -0.107 0.000 0.914 71 E HN 0.228 nan 8.360 nan 0.000 0.498 72 R N 1.110 121.534 120.500 -0.127 0.000 2.337 72 R HA 0.300 4.640 4.340 0.000 0.000 0.319 72 R C -0.716 175.593 176.300 0.015 0.000 0.954 72 R CA -0.242 55.794 56.100 -0.107 0.000 0.840 72 R CB 1.927 32.048 30.300 -0.299 0.000 1.164 72 R HN -0.109 nan 8.270 nan 0.000 0.472 73 S N 1.750 117.458 115.700 0.012 0.000 2.608 73 S HA 0.876 5.346 4.470 0.000 0.000 0.291 73 S C 0.036 174.655 174.600 0.031 0.000 1.146 73 S CA 0.232 58.447 58.200 0.025 0.000 1.043 73 S CB 1.608 64.813 63.200 0.009 0.000 1.037 73 S HN 0.877 nan 8.310 nan 0.000 0.520 74 G N 1.427 110.243 108.800 0.027 0.000 2.355 74 G HA2 0.269 4.229 3.960 0.000 0.000 0.619 74 G HA3 0.269 4.229 3.960 0.000 0.000 0.619 74 G C 0.505 175.413 174.900 0.013 0.000 1.337 74 G CA -0.012 45.100 45.100 0.019 0.000 0.993 74 G HN 1.276 nan 8.290 nan 0.000 0.599 75 G N -0.664 108.137 108.800 0.003 0.000 2.480 75 G HA2 -0.008 3.952 3.960 0.000 0.000 0.216 75 G HA3 -0.008 3.952 3.960 0.000 0.000 0.216 75 G C 1.859 176.741 174.900 -0.029 0.000 1.200 75 G CA 1.447 46.543 45.100 -0.007 0.000 0.782 75 G HN 0.819 nan 8.290 nan 0.000 0.554 76 L N 0.646 121.837 121.223 -0.054 0.000 2.240 76 L HA 0.095 4.435 4.340 0.000 0.000 0.211 76 L C 3.334 180.130 176.870 -0.123 0.000 1.106 76 L CA 0.622 55.385 54.840 -0.129 0.000 0.793 76 L CB -0.263 41.666 42.059 -0.217 0.000 0.927 76 L HN 0.324 nan 8.230 nan 0.000 0.446 77 A N 0.291 123.094 122.820 -0.027 0.000 1.933 77 A HA -0.142 4.178 4.320 0.000 0.000 0.218 77 A C 2.540 180.145 177.584 0.035 0.000 1.175 77 A CA 1.566 53.648 52.037 0.076 0.000 0.628 77 A CB -0.519 18.595 19.000 0.189 0.000 0.814 77 A HN 0.376 nan 8.150 nan 0.000 0.444 78 A N -0.502 122.325 122.820 0.012 0.000 1.933 78 A HA -0.001 4.319 4.320 0.000 0.000 0.218 78 A C 2.187 179.748 177.584 -0.038 0.000 1.175 78 A CA 1.705 53.746 52.037 0.007 0.000 0.628 78 A CB -0.861 18.142 19.000 0.005 0.000 0.814 78 A HN 0.376 nan 8.150 nan 0.000 0.444 79 V N -0.685 119.183 119.914 -0.078 0.000 2.343 79 V HA -0.285 3.835 4.120 0.000 0.000 0.247 79 V C 2.554 178.563 176.094 -0.142 0.000 1.051 79 V CA 2.384 64.626 62.300 -0.098 0.000 1.036 79 V CB -0.595 31.159 31.823 -0.115 0.000 0.654 79 V HN 0.685 nan 8.190 nan 0.000 0.451 80 M N -0.180 119.272 119.600 -0.247 0.000 2.288 80 M HA -0.101 4.379 4.480 0.000 0.000 0.266 80 M C 2.115 178.248 176.300 -0.279 0.000 1.072 80 M CA 1.667 56.733 55.300 -0.391 0.000 1.132 80 M CB -0.656 31.428 32.600 -0.859 0.000 1.386 80 M HN 0.409 nan 8.290 nan 0.000 0.432 81 Q N -0.276 119.455 119.800 -0.115 0.000 2.050 81 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 81 Q C 1.888 177.893 176.000 0.008 0.000 0.980 81 Q CA 2.100 57.931 55.803 0.048 0.000 0.840 81 Q CB -0.288 28.509 28.738 0.099 0.000 0.898 81 Q HN 0.603 nan 8.270 nan 0.000 0.424 82 A N 0.480 123.289 122.820 -0.018 0.000 1.902 82 A HA -0.264 4.056 4.320 0.000 0.000 0.217 82 A C 2.008 179.583 177.584 -0.015 0.000 1.181 82 A CA 1.758 53.788 52.037 -0.011 0.000 0.623 82 A CB -0.767 18.223 19.000 -0.016 0.000 0.818 82 A HN 0.529 nan 8.150 nan 0.000 0.443 83 Q N -0.032 119.747 119.800 -0.036 0.000 2.084 83 Q HA -0.000 4.340 4.340 0.000 0.000 0.202 83 Q C 1.957 177.952 176.000 -0.007 0.000 0.978 83 Q CA 2.156 57.945 55.803 -0.022 0.000 0.844 83 Q CB -0.636 28.083 28.738 -0.031 0.000 0.898 83 Q HN 0.538 nan 8.270 nan 0.000 0.426 84 A N -0.027 122.787 122.820 -0.010 0.000 2.015 84 A HA -0.128 4.192 4.320 0.000 0.000 0.219 84 A C 2.183 179.784 177.584 0.028 0.000 1.163 84 A CA 1.577 53.628 52.037 0.024 0.000 0.646 84 A CB -0.968 18.074 19.000 0.070 0.000 0.806 84 A HN 0.591 nan 8.150 nan 0.000 0.448 85 S N -0.055 115.659 115.700 0.023 0.000 2.440 85 S HA -0.090 4.380 4.470 0.000 0.000 0.238 85 S C 1.410 176.019 174.600 0.015 0.000 1.010 85 S CA 1.497 59.708 58.200 0.019 0.000 0.972 85 S CB -0.574 62.635 63.200 0.015 0.000 0.774 85 S HN 0.495 nan 8.310 nan 0.000 0.501 86 L N 0.426 121.657 121.223 0.013 0.000 2.607 86 L HA 0.436 4.776 4.340 0.000 0.000 0.228 86 L C -0.084 176.794 176.870 0.014 0.000 1.123 86 L CA -0.103 54.744 54.840 0.012 0.000 0.890 86 L CB -0.110 41.955 42.059 0.010 0.000 1.103 86 L HN 0.249 nan 8.230 nan 0.000 0.468 87 L N 0.078 121.312 121.223 0.018 0.000 2.307 87 L HA 0.386 4.726 4.340 0.000 0.000 0.284 87 L C 0.552 177.432 176.870 0.017 0.000 1.023 87 L CA -0.415 54.437 54.840 0.020 0.000 0.810 87 L CB 1.759 43.834 42.059 0.027 0.000 1.231 87 L HN 0.065 nan 8.230 nan 0.000 0.423 88 S N -0.004 115.705 115.700 0.015 0.000 2.632 88 S HA 0.155 4.625 4.470 0.000 0.000 0.267 88 S C 0.576 175.184 174.600 0.013 0.000 1.276 88 S CA -0.692 57.515 58.200 0.012 0.000 0.998 88 S CB 1.446 64.651 63.200 0.009 0.000 0.953 88 S HN 0.599 nan 8.310 nan 0.000 0.547 89 D N 0.990 121.396 120.400 0.011 0.000 2.158 89 D HA -0.113 4.527 4.640 0.000 0.000 0.197 89 D C 1.247 177.555 176.300 0.013 0.000 0.995 89 D CA 1.511 55.517 54.000 0.011 0.000 0.846 89 D CB -0.402 40.403 40.800 0.007 0.000 0.941 89 D HN 0.630 nan 8.370 nan 0.000 0.456 90 D N 0.434 120.841 120.400 0.011 0.000 2.117 90 D HA -0.115 4.525 4.640 0.000 0.000 0.197 90 D C 1.578 177.888 176.300 0.016 0.000 0.987 90 D CA 0.829 54.836 54.000 0.012 0.000 0.829 90 D CB -0.235 40.569 40.800 0.008 0.000 0.961 90 D HN 0.183 nan 8.370 nan 0.000 0.460 91 D N 0.125 120.535 120.400 0.016 0.000 2.097 91 D HA -0.105 4.535 4.640 0.000 0.000 0.195 91 D C 2.319 178.640 176.300 0.035 0.000 0.989 91 D CA 0.495 54.508 54.000 0.021 0.000 0.827 91 D CB -0.265 40.548 40.800 0.021 0.000 0.966 91 D HN 0.281 nan 8.370 nan 0.000 0.456 92 I N 1.280 121.870 120.570 0.033 0.000 2.179 92 I HA -0.259 3.911 4.170 0.000 0.000 0.242 92 I C 2.543 178.688 176.117 0.046 0.000 1.088 92 I CA 1.144 62.468 61.300 0.040 0.000 1.357 92 I CB -0.248 37.768 38.000 0.026 0.000 1.051 92 I HN -0.079 nan 8.210 nan 0.000 0.409 93 A N 0.999 123.840 122.820 0.035 0.000 1.902 93 A HA -0.219 4.101 4.320 0.000 0.000 0.217 93 A C 2.071 179.685 177.584 0.050 0.000 1.181 93 A CA 2.001 54.060 52.037 0.037 0.000 0.623 93 A CB -0.694 18.321 19.000 0.026 0.000 0.818 93 A HN 0.429 nan 8.150 nan 0.000 0.443 94 N N 0.178 118.904 118.700 0.044 0.000 2.084 94 N HA -0.093 4.647 4.740 0.000 0.000 0.190 94 N C 1.680 177.239 175.510 0.082 0.000 1.030 94 N CA 1.421 54.499 53.050 0.047 0.000 0.849 94 N CB -0.562 37.936 38.487 0.019 0.000 1.012 94 N HN 0.496 nan 8.380 nan 0.000 0.423 95 L N 0.882 122.166 121.223 0.101 0.000 2.046 95 L HA -0.122 4.218 4.340 0.000 0.000 0.208 95 L C 2.461 179.490 176.870 0.265 0.000 1.077 95 L CA 1.199 56.156 54.840 0.194 0.000 0.747 95 L CB -0.537 41.647 42.059 0.208 0.000 0.896 95 L HN 0.108 nan 8.230 nan 0.000 0.432 96 A N 0.074 122.997 122.820 0.173 0.000 1.892 96 A HA -0.257 4.063 4.320 0.000 0.000 0.218 96 A C 2.517 180.178 177.584 0.128 0.000 1.188 96 A CA 2.040 54.164 52.037 0.145 0.000 0.631 96 A CB -0.857 18.192 19.000 0.081 0.000 0.822 96 A HN 0.424 nan 8.150 nan 0.000 0.447 97 A N -1.749 121.133 122.820 0.103 0.000 1.933 97 A HA -0.066 4.254 4.320 0.000 0.000 0.218 97 A C 2.130 179.763 177.584 0.083 0.000 1.175 97 A CA 1.706 53.791 52.037 0.079 0.000 0.628 97 A CB -0.722 18.315 19.000 0.062 0.000 0.814 97 A HN 0.783 nan 8.150 nan 0.000 0.444 98 Y N -1.003 119.270 120.300 -0.045 0.000 2.109 98 Y HA -0.209 4.341 4.550 0.000 0.000 0.285 98 Y C 2.166 177.970 175.900 -0.160 0.000 1.131 98 Y CA 1.837 59.849 58.100 -0.146 0.000 1.121 98 Y CB -0.674 37.627 38.460 -0.265 0.000 0.987 98 Y HN 0.322 nan 8.280 nan 0.000 0.495 99 Y N 0.652 120.881 120.300 -0.117 0.000 2.224 99 Y HA -0.221 4.329 4.550 -0.000 0.000 0.289 99 Y C 3.050 178.860 175.900 -0.150 0.000 1.146 99 Y CA 1.832 59.804 58.100 -0.213 0.000 1.182 99 Y CB -0.993 37.437 38.460 -0.050 0.000 0.983 99 Y HN 0.331 nan 8.280 nan 0.000 0.524 100 S N -1.052 114.691 115.700 0.070 0.000 2.419 100 S HA -0.161 4.309 4.470 0.000 0.000 0.233 100 S C 1.891 176.482 174.600 -0.015 0.000 1.016 100 S CA 1.033 59.257 58.200 0.040 0.000 0.974 100 S CB -0.861 62.371 63.200 0.053 0.000 0.786 100 S HN 0.440 nan 8.310 nan 0.000 0.492 101 S N 0.135 115.795 115.700 -0.066 0.000 2.631 101 S HA 0.331 4.801 4.470 0.000 0.000 0.217 101 S C 0.385 174.917 174.600 -0.112 0.000 0.958 101 S CA -0.585 57.571 58.200 -0.073 0.000 0.920 101 S CB -0.492 62.672 63.200 -0.061 0.000 0.776 101 S HN 0.268 nan 8.310 nan 0.000 0.517 102 L N 0.000 121.134 121.223 -0.148 0.000 0.000 102 L HA 0.000 4.340 4.340 0.000 0.000 0.000 102 L CA 0.000 54.741 54.840 -0.165 0.000 0.000 102 L CB 0.000 41.926 42.059 -0.221 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000