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_A 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 4.109 3.960 0.248 0.000 0.244 22 G C 0.000 174.913 174.900 0.022 0.000 0.946 22 G CA 0.000 45.114 45.100 0.022 0.000 0.502 23 D N 0.497 120.908 120.400 0.018 0.000 2.441 23 D HA 0.564 5.353 4.640 0.248 0.000 0.231 23 D C 1.219 177.529 176.300 0.017 0.000 1.073 23 D CA 0.160 54.167 54.000 0.012 0.000 0.850 23 D CB 1.441 42.241 40.800 0.000 0.000 1.062 23 D HN 0.548 nan 8.370 nan 0.000 0.524 24 A N 3.739 126.581 122.820 0.037 0.000 1.978 24 A HA -0.020 4.449 4.320 0.248 0.000 0.220 24 A C 2.036 179.634 177.584 0.024 0.000 1.170 24 A CA 1.824 53.908 52.037 0.079 0.000 0.636 24 A CB -0.402 18.663 19.000 0.108 0.000 0.810 24 A HN 0.631 nan 8.150 nan 0.000 0.448 25 A N -0.213 122.601 122.820 -0.011 0.000 1.897 25 A HA 0.242 4.711 4.320 0.248 0.000 0.215 25 A C 2.491 180.009 177.584 -0.110 0.000 1.181 25 A CA 1.773 53.773 52.037 -0.061 0.000 0.620 25 A CB -0.956 18.024 19.000 -0.034 0.000 0.821 25 A HN 1.012 nan 8.150 nan 0.000 0.443 26 A N -0.286 122.489 122.820 -0.075 0.000 1.902 26 A HA 0.091 4.560 4.320 0.248 0.000 0.217 26 A C 2.404 179.915 177.584 -0.122 0.000 1.181 26 A CA 1.978 53.967 52.037 -0.079 0.000 0.623 26 A CB -1.411 17.564 19.000 -0.042 0.000 0.818 26 A HN 0.720 nan 8.150 nan 0.000 0.443 27 G N -0.918 107.810 108.800 -0.120 0.000 2.440 27 G HA2 -0.307 3.801 3.960 0.248 0.000 0.218 27 G HA3 -0.307 3.801 3.960 0.248 0.000 0.218 27 G C 1.631 176.222 174.900 -0.515 0.000 1.154 27 G CA 1.138 46.139 45.100 -0.164 0.000 0.767 27 G HN 0.639 nan 8.290 nan 0.000 0.552 28 Q N 0.167 119.483 119.800 -0.806 0.000 2.096 28 Q HA -0.063 4.426 4.340 0.248 0.000 0.204 28 Q C 2.811 178.472 176.000 -0.565 0.000 0.982 28 Q CA 1.634 56.707 55.803 -1.216 0.000 0.850 28 Q CB -0.346 27.905 28.738 -0.812 0.000 0.901 28 Q HN 0.411 nan 8.270 nan 0.000 0.422 29 A N 0.643 123.269 122.820 -0.325 0.000 1.940 29 A HA -0.203 4.266 4.320 0.248 0.000 0.219 29 A C 1.979 179.474 177.584 -0.148 0.000 1.176 29 A CA 1.859 53.785 52.037 -0.185 0.000 0.631 29 A CB -0.364 18.562 19.000 -0.123 0.000 0.814 29 A HN 0.263 nan 8.150 nan 0.000 0.446 30 K N -0.415 119.893 120.400 -0.153 0.000 2.426 30 K HA 0.325 4.793 4.320 0.248 0.000 0.193 30 K C 1.355 177.930 176.600 -0.042 0.000 1.028 30 K CA 0.877 57.120 56.287 -0.074 0.000 1.047 30 K CB -0.193 32.279 32.500 -0.047 0.000 0.821 30 K HN 0.294 nan 8.250 nan 0.000 0.513 31 A N -0.182 122.578 122.820 -0.100 0.000 2.251 31 A HA 0.316 4.784 4.320 0.248 0.000 0.209 31 A C 1.962 179.589 177.584 0.072 0.000 1.187 31 A CA 0.738 52.786 52.037 0.019 0.000 0.823 31 A CB -0.406 18.541 19.000 -0.089 0.000 0.846 31 A HN 0.311 nan 8.150 nan 0.000 0.486 32 A N -0.257 122.570 122.820 0.012 0.000 1.892 32 A HA -0.132 4.337 4.320 0.248 0.000 0.218 32 A C 2.244 179.867 177.584 0.064 0.000 1.188 32 A CA 1.920 53.976 52.037 0.031 0.000 0.631 32 A CB -1.043 17.960 19.000 0.004 0.000 0.822 32 A HN 0.907 nan 8.150 nan 0.000 0.447 33 V N -0.285 119.667 119.914 0.062 0.000 2.490 33 V HA -0.262 4.007 4.120 0.248 0.000 0.250 33 V C 2.358 178.516 176.094 0.106 0.000 1.061 33 V CA 2.492 64.832 62.300 0.067 0.000 1.064 33 V CB -0.829 31.025 31.823 0.051 0.000 0.670 33 V HN 0.711 nan 8.190 nan 0.000 0.461 34 C N 0.565 119.965 119.300 0.168 0.000 2.450 34 C HA 0.138 4.746 4.460 0.248 0.000 0.279 34 C C 3.037 178.184 174.990 0.262 0.000 1.335 34 C CA 0.475 59.649 59.018 0.260 0.000 1.749 34 C CB -1.641 26.329 27.740 0.382 0.000 1.963 34 C HN 0.684 nan 8.230 nan 0.000 0.501 35 A N 1.049 124.009 122.820 0.232 0.000 2.019 35 A HA 0.090 4.559 4.320 0.248 0.000 0.219 35 A C 2.351 180.008 177.584 0.121 0.000 1.164 35 A CA 1.808 53.967 52.037 0.205 0.000 0.644 35 A CB -0.689 18.414 19.000 0.172 0.000 0.805 35 A HN 0.591 nan 8.150 nan 0.000 0.449 36 A N -1.724 121.146 122.820 0.084 0.000 2.070 36 A HA -0.105 4.364 4.320 0.248 0.000 0.220 36 A C 2.013 179.608 177.584 0.019 0.000 1.159 36 A CA 1.765 53.827 52.037 0.042 0.000 0.656 36 A CB -0.714 18.306 19.000 0.033 0.000 0.800 36 A HN 0.612 nan 8.150 nan 0.000 0.453 37 C N -3.109 116.193 119.300 0.004 0.000 3.123 37 C HA 0.265 4.873 4.460 0.248 0.000 0.399 37 C C 1.781 176.680 174.990 -0.153 0.000 1.320 37 C CA 0.026 59.018 59.018 -0.045 0.000 1.949 37 C CB -0.645 27.033 27.740 -0.104 0.000 2.692 37 C HN 0.683 nan 8.230 nan 0.000 0.623 38 H N 0.830 119.962 119.070 0.105 0.000 2.586 38 H HA 0.328 5.032 4.556 0.247 0.000 0.273 38 H C 1.263 176.632 175.328 0.069 0.000 0.997 38 H CA 1.164 57.242 56.048 0.050 0.000 1.177 38 H CB 0.150 29.867 29.762 -0.076 0.000 1.471 38 H HN 0.533 nan 8.280 nan 0.000 0.538 39 G N 0.315 109.209 108.800 0.157 0.000 2.716 39 G HA2 -0.143 3.966 3.960 0.248 0.000 0.686 39 G HA3 -0.143 3.966 3.960 0.248 0.000 0.686 39 G C 0.940 175.946 174.900 0.177 0.000 1.337 39 G CA -0.113 45.066 45.100 0.131 0.000 0.829 39 G HN 0.382 nan 8.290 nan 0.000 0.599 40 A N 0.422 123.324 122.820 0.135 0.000 1.978 40 A HA 0.066 4.535 4.320 0.248 0.000 0.220 40 A C 1.910 179.599 177.584 0.174 0.000 1.170 40 A CA 2.502 54.627 52.037 0.147 0.000 0.636 40 A CB -0.250 18.808 19.000 0.097 0.000 0.810 40 A HN 1.516 nan 8.150 nan 0.000 0.448 41 D N -3.090 117.397 120.400 0.145 0.000 2.402 41 D HA 0.320 5.108 4.640 0.248 0.000 0.216 41 D C 1.067 177.452 176.300 0.142 0.000 1.128 41 D CA 0.645 54.718 54.000 0.121 0.000 0.833 41 D CB -0.545 40.300 40.800 0.074 0.000 0.971 41 D HN 0.713 nan 8.370 nan 0.000 0.503 42 G N 0.470 109.401 108.800 0.219 0.000 2.184 42 G HA2 -0.289 3.820 3.960 0.248 0.000 0.264 42 G HA3 -0.289 3.820 3.960 0.248 0.000 0.264 42 G C -0.129 174.826 174.900 0.092 0.000 0.975 42 G CA -0.159 45.057 45.100 0.193 0.000 0.642 42 G HN 0.386 nan 8.290 nan 0.000 0.536 43 N N 1.226 119.981 118.700 0.092 0.000 2.419 43 N HA 0.628 5.517 4.740 0.248 0.000 0.264 43 N C 0.472 176.030 175.510 0.079 0.000 1.031 43 N CA 0.633 53.725 53.050 0.071 0.000 0.951 43 N CB 1.505 40.022 38.487 0.050 0.000 1.101 43 N HN 0.655 nan 8.380 nan 0.000 0.488 44 A N 1.113 123.986 122.820 0.089 0.000 2.304 44 A HA 0.442 4.911 4.320 0.248 0.000 0.271 44 A C 1.056 178.660 177.584 0.033 0.000 1.091 44 A CA -0.202 51.885 52.037 0.083 0.000 0.812 44 A CB 0.246 19.331 19.000 0.140 0.000 1.056 44 A HN 0.705 nan 8.150 nan 0.000 0.489 45 T N -1.267 113.276 114.554 -0.017 0.000 3.016 45 T HA 0.325 4.824 4.350 0.248 0.000 0.271 45 T C 0.230 174.869 174.700 -0.102 0.000 0.968 45 T CA 0.062 62.137 62.100 -0.043 0.000 0.891 45 T CB -0.475 68.370 68.868 -0.039 0.000 1.149 45 T HN 0.385 nan 8.240 nan 0.000 0.524 46 I N 3.456 123.906 120.570 -0.199 0.000 2.371 46 I HA 0.343 4.662 4.170 0.248 0.000 0.290 46 I C -2.343 173.663 176.117 -0.185 0.000 1.028 46 I CA -2.651 58.442 61.300 -0.344 0.000 1.345 46 I CB 0.910 38.361 38.000 -0.915 0.000 1.407 46 I HN -0.070 nan 8.210 nan 0.000 0.501 47 P HA 0.064 nan 4.420 nan 0.000 0.266 47 P C 0.842 178.185 177.300 0.072 0.000 1.195 47 P CA 0.511 63.605 63.100 -0.010 0.000 0.768 47 P CB 0.695 32.386 31.700 -0.015 0.000 0.838 48 G N 0.826 109.698 108.800 0.120 0.000 2.234 48 G HA2 -0.253 3.856 3.960 0.248 0.000 0.260 48 G HA3 -0.253 3.856 3.960 0.248 0.000 0.260 48 G C -0.245 174.831 174.900 0.292 0.000 0.987 48 G CA -0.192 45.019 45.100 0.185 0.000 0.625 48 G HN 0.417 nan 8.290 nan 0.000 0.532 49 Y N 2.127 122.423 120.300 -0.007 0.000 2.352 49 Y HA 0.583 5.284 4.550 0.253 0.000 0.326 49 Y C -1.576 174.343 175.900 0.033 0.000 1.166 49 Y CA -2.779 55.313 58.100 -0.013 0.000 1.182 49 Y CB 1.348 39.761 38.460 -0.078 0.000 1.216 49 Y HN 0.035 nan 8.280 nan 0.000 0.474 50 P HA 0.213 nan 4.420 nan 0.000 0.290 50 P C -0.909 176.503 177.300 0.186 0.000 1.275 50 P CA -0.598 62.601 63.100 0.165 0.000 0.841 50 P CB 1.176 32.958 31.700 0.136 0.000 1.042 51 N N 1.846 120.607 118.700 0.102 0.000 2.518 51 N HA 0.120 5.009 4.740 0.248 0.000 0.266 51 N C 0.996 176.495 175.510 -0.017 0.000 1.196 51 N CA -0.096 52.989 53.050 0.058 0.000 0.947 51 N CB 0.896 39.406 38.487 0.038 0.000 1.098 51 N HN 0.424 nan 8.380 nan 0.000 0.450 52 L N 0.338 121.493 121.223 -0.113 0.000 2.609 52 L HA 0.192 4.681 4.340 0.248 0.000 0.230 52 L C 1.002 177.830 176.870 -0.070 0.000 1.087 52 L CA -0.045 54.662 54.840 -0.221 0.000 0.874 52 L CB 0.067 41.699 42.059 -0.711 0.000 1.114 52 L HN 0.404 nan 8.230 nan 0.000 0.488 53 K N 1.581 121.979 120.400 -0.004 0.000 2.437 53 K HA 0.078 4.547 4.320 0.248 0.000 0.277 53 K C 1.109 177.721 176.600 0.021 0.000 1.073 53 K CA 1.003 57.316 56.287 0.043 0.000 1.105 53 K CB 0.149 32.671 32.500 0.037 0.000 0.881 53 K HN 0.271 nan 8.250 nan 0.000 0.475 54 G N 2.532 111.345 108.800 0.021 0.000 2.184 54 G HA2 -0.318 3.791 3.960 0.248 0.000 0.264 54 G HA3 -0.318 3.791 3.960 0.248 0.000 0.264 54 G C 0.056 174.967 174.900 0.017 0.000 0.975 54 G CA 0.589 45.695 45.100 0.010 0.000 0.642 54 G HN 0.665 nan 8.290 nan 0.000 0.536 55 Q N 1.080 120.898 119.800 0.030 0.000 2.432 55 Q HA 0.269 4.758 4.340 0.248 0.000 0.264 55 Q C 0.802 176.842 176.000 0.067 0.000 1.035 55 Q CA -0.083 55.746 55.803 0.043 0.000 0.908 55 Q CB 0.278 29.061 28.738 0.075 0.000 1.280 55 Q HN 0.412 nan 8.270 nan 0.000 0.455 56 N N 2.490 121.229 118.700 0.065 0.000 2.294 56 N HA -0.165 4.724 4.740 0.248 0.000 0.263 56 N C 0.430 176.016 175.510 0.126 0.000 1.281 56 N CA 0.602 53.703 53.050 0.084 0.000 0.846 56 N CB 0.511 39.042 38.487 0.074 0.000 1.061 56 N HN 0.853 nan 8.380 nan 0.000 0.478 57 E N 2.692 122.943 120.200 0.086 0.000 2.031 57 E HA -0.299 4.200 4.350 0.248 0.000 0.193 57 E C 1.310 177.956 176.600 0.077 0.000 0.994 57 E CA 1.232 57.679 56.400 0.079 0.000 0.800 57 E CB 0.022 29.756 29.700 0.056 0.000 0.752 57 E HN 0.637 nan 8.360 nan 0.000 0.447 58 Q N -0.229 119.615 119.800 0.074 0.000 2.170 58 Q HA -0.213 4.275 4.340 0.248 0.000 0.203 58 Q C 1.763 177.803 176.000 0.068 0.000 0.976 58 Q CA 1.693 57.531 55.803 0.059 0.000 0.858 58 Q CB -0.630 28.141 28.738 0.056 0.000 0.907 58 Q HN 0.518 nan 8.270 nan 0.000 0.433 59 Y N -0.190 120.111 120.300 0.001 0.000 2.242 59 Y HA -0.095 4.459 4.550 0.007 0.000 0.291 59 Y C 1.711 177.610 175.900 -0.002 0.000 1.137 59 Y CA 1.543 59.639 58.100 -0.006 0.000 1.181 59 Y CB -0.096 38.358 38.460 -0.010 0.000 0.989 59 Y HN 0.142 nan 8.280 nan 0.000 0.527 60 I N -1.161 119.399 120.570 -0.017 0.000 2.179 60 I HA -0.305 4.014 4.170 0.248 0.000 0.242 60 I C 2.227 178.280 176.117 -0.107 0.000 1.088 60 I CA 1.223 62.477 61.300 -0.077 0.000 1.357 60 I CB -0.635 37.393 38.000 0.047 0.000 1.051 60 I HN 0.071 nan 8.210 nan 0.000 0.409 61 V N 1.204 121.087 119.914 -0.052 0.000 2.252 61 V HA -0.337 3.932 4.120 0.248 0.000 0.249 61 V C 2.689 178.722 176.094 -0.102 0.000 1.056 61 V CA 2.536 64.808 62.300 -0.048 0.000 1.022 61 V CB -1.021 30.794 31.823 -0.014 0.000 0.641 61 V HN 0.629 nan 8.190 nan 0.000 0.445 62 S N 0.862 116.469 115.700 -0.155 0.000 2.383 62 S HA -0.181 4.437 4.470 0.248 0.000 0.227 62 S C 2.123 176.566 174.600 -0.262 0.000 1.026 62 S CA 1.534 59.631 58.200 -0.172 0.000 0.981 62 S CB -0.638 62.473 63.200 -0.148 0.000 0.818 62 S HN 0.754 nan 8.310 nan 0.000 0.472 63 S N 2.430 117.874 115.700 -0.427 0.000 2.368 63 S HA 0.051 4.669 4.470 0.248 0.000 0.224 63 S C 1.912 176.383 174.600 -0.214 0.000 1.029 63 S CA 0.973 58.896 58.200 -0.462 0.000 0.988 63 S CB -0.954 61.825 63.200 -0.702 0.000 0.838 63 S HN 0.565 nan 8.310 nan 0.000 0.462 64 I N 1.780 122.315 120.570 -0.058 0.000 2.315 64 I HA -0.135 4.183 4.170 0.248 0.000 0.248 64 I C 2.658 178.804 176.117 0.049 0.000 1.117 64 I CA 1.235 62.599 61.300 0.107 0.000 1.404 64 I CB -0.308 37.730 38.000 0.063 0.000 1.071 64 I HN 0.275 nan 8.210 nan 0.000 0.419 65 K N 1.037 121.417 120.400 -0.032 0.000 2.103 65 K HA -0.156 4.312 4.320 0.248 0.000 0.207 65 K C 2.277 178.838 176.600 -0.065 0.000 1.048 65 K CA 1.442 57.708 56.287 -0.036 0.000 0.930 65 K CB -0.261 32.212 32.500 -0.046 0.000 0.716 65 K HN 0.321 nan 8.250 nan 0.000 0.444 66 A N 0.776 123.504 122.820 -0.154 0.000 1.883 66 A HA -0.191 4.278 4.320 0.248 0.000 0.217 66 A C 1.881 179.351 177.584 -0.189 0.000 1.186 66 A CA 1.412 53.316 52.037 -0.222 0.000 0.624 66 A CB -0.805 17.968 19.000 -0.378 0.000 0.822 66 A HN 0.261 nan 8.150 nan 0.000 0.444 67 Y N -0.151 120.118 120.300 -0.052 0.000 2.181 67 Y HA -0.162 4.512 4.550 0.207 0.000 0.288 67 Y C 2.378 178.261 175.900 -0.028 0.000 1.146 67 Y CA 1.708 59.785 58.100 -0.038 0.000 1.164 67 Y CB -0.383 38.053 38.460 -0.040 0.000 0.982 67 Y HN 0.309 nan 8.280 nan 0.000 0.515 68 K N 0.098 120.569 120.400 0.118 0.000 2.147 68 K HA -0.158 4.311 4.320 0.248 0.000 0.205 68 K C 1.000 177.620 176.600 0.033 0.000 1.049 68 K CA 1.529 57.854 56.287 0.062 0.000 0.936 68 K CB -0.049 32.475 32.500 0.040 0.000 0.722 68 K HN 0.215 nan 8.250 nan 0.000 0.446 69 N N 0.919 119.626 118.700 0.011 0.000 2.270 69 N HA 0.018 4.906 4.740 0.248 0.000 0.198 69 N C -0.722 174.786 175.510 -0.003 0.000 1.117 69 N CA 0.308 53.356 53.050 -0.004 0.000 0.845 69 N CB 0.588 39.061 38.487 -0.023 0.000 0.980 69 N HN 0.125 nan 8.380 nan 0.000 0.486 70 K N 0.300 120.708 120.400 0.014 0.000 3.035 70 K HA -0.209 4.260 4.320 0.248 0.000 0.262 70 K C 0.058 176.651 176.600 -0.012 0.000 1.024 70 K CA 0.574 56.873 56.287 0.019 0.000 0.748 70 K CB -1.240 31.273 32.500 0.023 0.000 1.247 70 K HN 0.401 nan 8.250 nan 0.000 0.482 71 E N 0.177 120.346 120.200 -0.052 0.000 2.479 71 E HA 0.026 4.525 4.350 0.248 0.000 0.193 71 E C 0.037 176.574 176.600 -0.105 0.000 1.049 71 E CA 0.193 56.550 56.400 -0.071 0.000 0.870 71 E CB 0.345 29.993 29.700 -0.086 0.000 0.944 71 E HN 0.245 nan 8.360 nan 0.000 0.492 72 R N 0.372 120.795 120.500 -0.128 0.000 2.534 72 R HA 0.456 4.945 4.340 0.248 0.000 0.301 72 R C -0.798 175.522 176.300 0.034 0.000 0.961 72 R CA -0.264 55.769 56.100 -0.111 0.000 0.871 72 R CB 2.207 32.288 30.300 -0.365 0.000 1.170 72 R HN -0.136 nan 8.270 nan 0.000 0.446 73 S N 0.948 116.673 115.700 0.041 0.000 2.607 73 S HA 0.804 5.423 4.470 0.248 0.000 0.273 73 S C -1.039 173.589 174.600 0.046 0.000 1.148 73 S CA 0.172 58.404 58.200 0.052 0.000 0.833 73 S CB 1.897 65.113 63.200 0.027 0.000 1.130 73 S HN 0.961 nan 8.310 nan 0.000 0.470 74 G N 0.977 109.800 108.800 0.039 0.000 2.719 74 G HA2 0.432 4.541 3.960 0.248 0.000 0.686 74 G HA3 0.432 4.541 3.960 0.248 0.000 0.686 74 G C 0.856 175.772 174.900 0.028 0.000 1.201 74 G CA 0.128 45.245 45.100 0.028 0.000 0.768 74 G HN 2.254 nan 8.290 nan 0.000 0.629 75 G N 0.102 108.912 108.800 0.017 0.000 2.596 75 G HA2 -0.183 3.926 3.960 0.248 0.000 0.295 75 G HA3 -0.183 3.926 3.960 0.248 0.000 0.295 75 G C 1.419 176.316 174.900 -0.005 0.000 1.240 75 G CA 0.917 46.024 45.100 0.011 0.000 0.985 75 G HN 1.720 nan 8.290 nan 0.000 0.555 76 L N 1.368 122.578 121.223 -0.021 0.000 2.362 76 L HA 0.094 4.582 4.340 0.248 0.000 0.219 76 L C 3.348 180.160 176.870 -0.096 0.000 1.134 76 L CA 1.397 56.184 54.840 -0.088 0.000 0.807 76 L CB -0.650 41.316 42.059 -0.154 0.000 0.927 76 L HN 0.746 nan 8.230 nan 0.000 0.447 77 A N 0.321 123.144 122.820 0.003 0.000 2.024 77 A HA -0.176 4.292 4.320 0.248 0.000 0.220 77 A C 2.568 180.155 177.584 0.005 0.000 1.164 77 A CA 1.578 53.661 52.037 0.077 0.000 0.643 77 A CB -0.453 18.682 19.000 0.224 0.000 0.806 77 A HN 0.409 nan 8.150 nan 0.000 0.451 78 A N -0.445 122.369 122.820 -0.010 0.000 1.933 78 A HA 0.005 4.474 4.320 0.248 0.000 0.218 78 A C 2.202 179.756 177.584 -0.051 0.000 1.175 78 A CA 1.754 53.784 52.037 -0.012 0.000 0.628 78 A CB -0.823 18.172 19.000 -0.007 0.000 0.814 78 A HN 0.390 nan 8.150 nan 0.000 0.444 79 V N -0.434 119.423 119.914 -0.094 0.000 2.261 79 V HA -0.272 3.997 4.120 0.248 0.000 0.246 79 V C 2.617 178.606 176.094 -0.175 0.000 1.047 79 V CA 2.005 64.232 62.300 -0.122 0.000 1.015 79 V CB -0.647 31.078 31.823 -0.162 0.000 0.642 79 V HN 0.491 nan 8.190 nan 0.000 0.446 80 M N -0.606 118.808 119.600 -0.310 0.000 2.319 80 M HA -0.111 4.518 4.480 0.248 0.000 0.265 80 M C 2.246 178.378 176.300 -0.279 0.000 1.068 80 M CA 1.340 56.348 55.300 -0.487 0.000 1.118 80 M CB -1.131 30.708 32.600 -1.268 0.000 1.395 80 M HN 0.454 nan 8.290 nan 0.000 0.435 81 Q N -0.274 119.469 119.800 -0.096 0.000 2.096 81 Q HA -0.204 4.285 4.340 0.248 0.000 0.208 81 Q C 2.138 178.140 176.000 0.002 0.000 0.993 81 Q CA 2.128 57.952 55.803 0.035 0.000 0.862 81 Q CB -0.388 28.386 28.738 0.059 0.000 0.915 81 Q HN 0.580 nan 8.270 nan 0.000 0.416 82 A N 0.858 123.662 122.820 -0.025 0.000 1.877 82 A HA -0.232 4.237 4.320 0.248 0.000 0.216 82 A C 2.088 179.661 177.584 -0.019 0.000 1.186 82 A CA 1.337 53.363 52.037 -0.018 0.000 0.620 82 A CB -0.475 18.511 19.000 -0.023 0.000 0.822 82 A HN 0.263 nan 8.150 nan 0.000 0.443 83 Q N -0.578 119.197 119.800 -0.042 0.000 2.084 83 Q HA -0.148 4.341 4.340 0.248 0.000 0.202 83 Q C 2.434 178.430 176.000 -0.006 0.000 0.978 83 Q CA 1.698 57.485 55.803 -0.027 0.000 0.844 83 Q CB -0.714 27.996 28.738 -0.046 0.000 0.898 83 Q HN 0.666 nan 8.270 nan 0.000 0.426 84 A N 0.455 123.273 122.820 -0.004 0.000 1.930 84 A HA -0.110 4.359 4.320 0.248 0.000 0.217 84 A C 2.348 179.951 177.584 0.031 0.000 1.175 84 A CA 1.546 53.603 52.037 0.034 0.000 0.627 84 A CB -0.413 18.642 19.000 0.091 0.000 0.815 84 A HN 0.312 nan 8.150 nan 0.000 0.443 85 S N -0.214 115.500 115.700 0.024 0.000 2.500 85 S HA -0.021 4.597 4.470 0.248 0.000 0.239 85 S C 1.373 175.982 174.600 0.015 0.000 0.989 85 S CA 1.009 59.221 58.200 0.019 0.000 0.951 85 S CB -0.331 62.878 63.200 0.015 0.000 0.759 85 S HN 0.531 nan 8.310 nan 0.000 0.523 86 L N 0.375 121.606 121.223 0.014 0.000 2.567 86 L HA 0.276 4.765 4.340 0.248 0.000 0.225 86 L C -0.066 176.813 176.870 0.015 0.000 1.119 86 L CA 0.247 55.095 54.840 0.012 0.000 0.871 86 L CB -0.051 42.015 42.059 0.011 0.000 1.036 86 L HN 0.173 nan 8.230 nan 0.000 0.459 87 L N 0.034 121.268 121.223 0.019 0.000 2.296 87 L HA 0.343 4.831 4.340 0.248 0.000 0.286 87 L C 0.600 177.481 176.870 0.018 0.000 1.023 87 L CA -0.454 54.399 54.840 0.021 0.000 0.812 87 L CB 1.658 43.735 42.059 0.030 0.000 1.223 87 L HN 0.046 nan 8.230 nan 0.000 0.421 88 S N 0.136 115.844 115.700 0.014 0.000 2.614 88 S HA 0.120 4.739 4.470 0.248 0.000 0.265 88 S C 0.586 175.193 174.600 0.013 0.000 1.303 88 S CA -0.667 57.540 58.200 0.011 0.000 1.000 88 S CB 1.195 64.399 63.200 0.008 0.000 0.935 88 S HN 0.599 nan 8.310 nan 0.000 0.551 89 D N 0.886 121.292 120.400 0.010 0.000 2.149 89 D HA -0.088 4.701 4.640 0.248 0.000 0.198 89 D C 1.247 177.554 176.300 0.011 0.000 0.990 89 D CA 1.351 55.357 54.000 0.010 0.000 0.839 89 D CB -0.427 40.377 40.800 0.006 0.000 0.948 89 D HN 0.612 nan 8.370 nan 0.000 0.460 90 D N 0.579 120.985 120.400 0.010 0.000 2.117 90 D HA -0.116 4.673 4.640 0.248 0.000 0.197 90 D C 1.555 177.862 176.300 0.013 0.000 0.987 90 D CA 0.797 54.803 54.000 0.010 0.000 0.829 90 D CB -0.243 40.560 40.800 0.005 0.000 0.961 90 D HN 0.152 nan 8.370 nan 0.000 0.460 91 D N 0.201 120.609 120.400 0.014 0.000 2.123 91 D HA -0.111 4.678 4.640 0.248 0.000 0.196 91 D C 2.281 178.601 176.300 0.033 0.000 0.992 91 D CA 0.492 54.503 54.000 0.018 0.000 0.833 91 D CB -0.245 40.566 40.800 0.019 0.000 0.954 91 D HN 0.282 nan 8.370 nan 0.000 0.455 92 I N 1.066 121.656 120.570 0.034 0.000 2.226 92 I HA -0.246 4.073 4.170 0.248 0.000 0.245 92 I C 2.482 178.626 176.117 0.046 0.000 1.100 92 I CA 0.990 62.316 61.300 0.043 0.000 1.374 92 I CB -0.193 37.824 38.000 0.028 0.000 1.057 92 I HN -0.077 nan 8.210 nan 0.000 0.413 93 A N 0.919 123.758 122.820 0.033 0.000 1.933 93 A HA -0.210 4.259 4.320 0.248 0.000 0.218 93 A C 2.056 179.666 177.584 0.043 0.000 1.175 93 A CA 1.928 53.985 52.037 0.033 0.000 0.628 93 A CB -0.594 18.419 19.000 0.022 0.000 0.814 93 A HN 0.409 nan 8.150 nan 0.000 0.444 94 N N 0.081 118.804 118.700 0.038 0.000 2.135 94 N HA -0.035 4.853 4.740 0.248 0.000 0.186 94 N C 1.672 177.222 175.510 0.067 0.000 1.027 94 N CA 1.229 54.300 53.050 0.036 0.000 0.849 94 N CB -0.551 37.941 38.487 0.009 0.000 1.002 94 N HN 0.471 nan 8.380 nan 0.000 0.425 95 L N 0.853 122.126 121.223 0.085 0.000 2.043 95 L HA -0.178 4.311 4.340 0.248 0.000 0.212 95 L C 2.346 179.350 176.870 0.222 0.000 1.075 95 L CA 1.435 56.372 54.840 0.162 0.000 0.752 95 L CB -0.486 41.690 42.059 0.196 0.000 0.891 95 L HN 0.132 nan 8.230 nan 0.000 0.432 96 A N -0.367 122.547 122.820 0.158 0.000 1.930 96 A HA -0.086 4.383 4.320 0.248 0.000 0.217 96 A C 2.518 180.171 177.584 0.115 0.000 1.175 96 A CA 1.497 53.620 52.037 0.144 0.000 0.627 96 A CB -0.629 18.422 19.000 0.085 0.000 0.815 96 A HN 0.394 nan 8.150 nan 0.000 0.443 97 A N -1.303 121.573 122.820 0.093 0.000 1.898 97 A HA -0.060 4.409 4.320 0.248 0.000 0.216 97 A C 2.127 179.756 177.584 0.076 0.000 1.181 97 A CA 1.647 53.727 52.037 0.072 0.000 0.620 97 A CB -0.765 18.270 19.000 0.058 0.000 0.819 97 A HN 0.709 nan 8.150 nan 0.000 0.442 98 Y N -0.732 119.528 120.300 -0.066 0.000 2.089 98 Y HA -0.233 4.467 4.550 0.250 0.000 0.282 98 Y C 2.191 177.994 175.900 -0.162 0.000 1.139 98 Y CA 1.762 59.764 58.100 -0.163 0.000 1.123 98 Y CB -0.870 37.408 38.460 -0.303 0.000 0.980 98 Y HN 0.344 nan 8.280 nan 0.000 0.493 99 Y N 0.672 120.850 120.300 -0.204 0.000 2.145 99 Y HA -0.233 4.482 4.550 0.275 0.000 0.286 99 Y C 3.105 178.892 175.900 -0.187 0.000 1.145 99 Y CA 1.985 59.906 58.100 -0.298 0.000 1.148 99 Y CB -1.194 37.192 38.460 -0.124 0.000 0.981 99 Y HN 0.315 nan 8.280 nan 0.000 0.507 100 S N -0.858 114.877 115.700 0.057 0.000 2.419 100 S HA -0.200 4.419 4.470 0.248 0.000 0.235 100 S C 2.010 176.601 174.600 -0.015 0.000 1.019 100 S CA 1.193 59.411 58.200 0.031 0.000 0.982 100 S CB -0.950 62.279 63.200 0.047 0.000 0.789 100 S HN 0.495 nan 8.310 nan 0.000 0.490 101 S N 0.890 116.555 115.700 -0.059 0.000 2.527 101 S HA 0.270 4.889 4.470 0.248 0.000 0.222 101 S C 0.784 175.335 174.600 -0.081 0.000 0.985 101 S CA -0.445 57.722 58.200 -0.055 0.000 0.921 101 S CB -0.675 62.503 63.200 -0.037 0.000 0.772 101 S HN 0.497 nan 8.310 nan 0.000 0.529 102 L N 0.000 121.143 121.223 -0.133 0.000 0.000 102 L HA 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