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_H 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 0.023 0.000 0.946 22 G CA 0.000 45.114 45.100 0.023 0.000 0.502 23 D N 0.122 120.534 120.400 0.019 0.000 2.414 23 D HA 0.571 5.211 4.640 -0.000 0.000 0.232 23 D C 1.171 177.483 176.300 0.021 0.000 1.070 23 D CA 0.166 54.174 54.000 0.014 0.000 0.839 23 D CB 1.499 42.301 40.800 0.002 0.000 1.079 23 D HN 0.542 nan 8.370 nan 0.000 0.521 24 A N 3.760 126.603 122.820 0.039 0.000 1.969 24 A HA 0.036 4.356 4.320 -0.000 0.000 0.218 24 A C 2.035 179.646 177.584 0.044 0.000 1.169 24 A CA 1.635 53.721 52.037 0.082 0.000 0.635 24 A CB -0.359 18.701 19.000 0.100 0.000 0.810 24 A HN 0.623 nan 8.150 nan 0.000 0.445 25 A N 0.008 122.831 122.820 0.006 0.000 1.873 25 A HA 0.181 4.500 4.320 -0.000 0.000 0.215 25 A C 2.496 180.026 177.584 -0.089 0.000 1.186 25 A CA 1.954 53.967 52.037 -0.040 0.000 0.616 25 A CB -1.004 17.982 19.000 -0.023 0.000 0.823 25 A HN 1.028 nan 8.150 nan 0.000 0.442 26 A N -0.495 122.288 122.820 -0.062 0.000 1.933 26 A HA 0.131 4.451 4.320 -0.000 0.000 0.218 26 A C 2.368 179.882 177.584 -0.116 0.000 1.175 26 A CA 1.869 53.862 52.037 -0.073 0.000 0.628 26 A CB -1.301 17.675 19.000 -0.039 0.000 0.814 26 A HN 0.717 nan 8.150 nan 0.000 0.444 27 G N -0.852 107.882 108.800 -0.111 0.000 2.418 27 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 27 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 27 G C 1.603 176.219 174.900 -0.473 0.000 1.158 27 G CA 1.063 46.074 45.100 -0.150 0.000 0.771 27 G HN 0.636 nan 8.290 nan 0.000 0.545 28 Q N 0.158 119.534 119.800 -0.707 0.000 2.096 28 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 28 Q C 2.763 178.409 176.000 -0.590 0.000 0.982 28 Q CA 1.634 56.732 55.803 -1.175 0.000 0.850 28 Q CB -0.309 27.998 28.738 -0.718 0.000 0.901 28 Q HN 0.409 nan 8.270 nan 0.000 0.422 29 A N 0.645 123.267 122.820 -0.330 0.000 1.898 29 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 29 A C 2.021 179.509 177.584 -0.160 0.000 1.181 29 A CA 1.728 53.648 52.037 -0.194 0.000 0.620 29 A CB -0.411 18.514 19.000 -0.125 0.000 0.819 29 A HN 0.234 nan 8.150 nan 0.000 0.442 30 K N 0.186 120.492 120.400 -0.158 0.000 2.288 30 K HA 0.151 4.471 4.320 -0.000 0.000 0.201 30 K C 1.590 178.150 176.600 -0.067 0.000 1.048 30 K CA 1.077 57.312 56.287 -0.087 0.000 0.956 30 K CB -0.439 32.027 32.500 -0.058 0.000 0.746 30 K HN 0.339 nan 8.250 nan 0.000 0.461 31 A N -0.125 122.609 122.820 -0.143 0.000 2.239 31 A HA 0.163 4.483 4.320 -0.000 0.000 0.209 31 A C 2.043 179.640 177.584 0.022 0.000 1.171 31 A CA 1.074 53.084 52.037 -0.044 0.000 0.768 31 A CB -0.612 18.264 19.000 -0.206 0.000 0.790 31 A HN 0.327 nan 8.150 nan 0.000 0.478 32 A N -0.548 122.259 122.820 -0.021 0.000 1.883 32 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 32 A C 2.190 179.802 177.584 0.047 0.000 1.186 32 A CA 1.815 53.856 52.037 0.006 0.000 0.624 32 A CB -0.910 18.082 19.000 -0.014 0.000 0.822 32 A HN 0.692 nan 8.150 nan 0.000 0.444 33 V N -0.502 119.441 119.914 0.048 0.000 2.809 33 V HA -0.208 3.912 4.120 -0.000 0.000 0.256 33 V C 2.269 178.422 176.094 0.099 0.000 1.080 33 V CA 2.022 64.357 62.300 0.058 0.000 1.102 33 V CB -0.741 31.107 31.823 0.042 0.000 0.705 33 V HN 0.725 nan 8.190 nan 0.000 0.475 34 C N 0.225 119.615 119.300 0.150 0.000 2.446 34 C HA 0.104 4.564 4.460 -0.000 0.000 0.279 34 C C 2.950 178.093 174.990 0.256 0.000 1.366 34 C CA 0.462 59.627 59.018 0.245 0.000 1.763 34 C CB -1.501 26.446 27.740 0.345 0.000 1.929 34 C HN 0.660 nan 8.230 nan 0.000 0.509 35 A N 1.005 123.946 122.820 0.202 0.000 2.019 35 A HA 0.131 4.451 4.320 -0.000 0.000 0.219 35 A C 2.358 180.017 177.584 0.126 0.000 1.164 35 A CA 1.726 53.876 52.037 0.188 0.000 0.644 35 A CB -0.658 18.426 19.000 0.139 0.000 0.805 35 A HN 0.567 nan 8.150 nan 0.000 0.449 36 A N -1.611 121.264 122.820 0.093 0.000 2.019 36 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 36 A C 2.054 179.665 177.584 0.045 0.000 1.164 36 A CA 1.778 53.848 52.037 0.056 0.000 0.644 36 A CB -0.729 18.298 19.000 0.045 0.000 0.805 36 A HN 0.601 nan 8.150 nan 0.000 0.449 37 C N -3.132 116.196 119.300 0.047 0.000 2.800 37 C HA 0.255 4.715 4.460 -0.000 0.000 0.379 37 C C 1.940 176.877 174.990 -0.089 0.000 1.304 37 C CA 0.147 59.174 59.018 0.015 0.000 1.960 37 C CB -0.687 27.013 27.740 -0.066 0.000 2.599 37 C HN 0.684 nan 8.230 nan 0.000 0.578 38 H N 0.686 119.833 119.070 0.129 0.000 2.586 38 H HA 0.316 4.872 4.556 -0.000 0.000 0.273 38 H C 1.228 176.618 175.328 0.103 0.000 0.997 38 H CA 1.193 57.292 56.048 0.085 0.000 1.177 38 H CB 0.238 29.989 29.762 -0.018 0.000 1.471 38 H HN 0.543 nan 8.280 nan 0.000 0.538 39 G N 0.274 109.189 108.800 0.191 0.000 2.721 39 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.686 39 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.686 39 G C 0.903 175.930 174.900 0.210 0.000 1.236 39 G CA -0.116 45.079 45.100 0.159 0.000 0.786 39 G HN 0.372 nan 8.290 nan 0.000 0.616 40 A N 0.730 123.646 122.820 0.161 0.000 1.940 40 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 40 A C 2.134 179.854 177.584 0.225 0.000 1.176 40 A CA 2.441 54.584 52.037 0.177 0.000 0.631 40 A CB -0.353 18.717 19.000 0.116 0.000 0.814 40 A HN 1.305 nan 8.150 nan 0.000 0.446 41 D N -1.942 118.565 120.400 0.177 0.000 2.347 41 D HA 0.167 4.807 4.640 -0.000 0.000 0.213 41 D C 1.275 177.688 176.300 0.190 0.000 0.985 41 D CA 1.056 55.144 54.000 0.147 0.000 0.879 41 D CB -0.632 40.227 40.800 0.098 0.000 0.919 41 D HN 0.854 nan 8.370 nan 0.000 0.526 42 G N 0.674 109.646 108.800 0.286 0.000 2.159 42 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.256 42 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.256 42 G C -0.210 174.763 174.900 0.122 0.000 0.977 42 G CA 0.004 45.257 45.100 0.255 0.000 0.652 42 G HN 0.488 nan 8.290 nan 0.000 0.531 43 N N 1.004 119.773 118.700 0.116 0.000 2.437 43 N HA 0.598 5.338 4.740 -0.000 0.000 0.259 43 N C 0.398 175.960 175.510 0.087 0.000 0.983 43 N CA 0.075 53.175 53.050 0.082 0.000 0.937 43 N CB 1.030 39.552 38.487 0.059 0.000 1.122 43 N HN 0.524 nan 8.380 nan 0.000 0.499 44 A N 1.213 124.089 122.820 0.093 0.000 2.371 44 A HA 0.234 4.554 4.320 -0.000 0.000 0.257 44 A C 1.190 178.792 177.584 0.030 0.000 1.089 44 A CA -0.229 51.855 52.037 0.080 0.000 0.794 44 A CB 0.306 19.380 19.000 0.123 0.000 1.029 44 A HN 0.742 nan 8.150 nan 0.000 0.488 45 T N -0.614 113.933 114.554 -0.013 0.000 2.985 45 T HA 0.303 4.653 4.350 -0.000 0.000 0.254 45 T C 0.233 174.883 174.700 -0.084 0.000 1.021 45 T CA 0.123 62.203 62.100 -0.034 0.000 0.957 45 T CB -0.459 68.390 68.868 -0.031 0.000 1.047 45 T HN 0.312 nan 8.240 nan 0.000 0.511 46 I N 4.244 124.721 120.570 -0.155 0.000 2.395 46 I HA 0.349 4.519 4.170 -0.000 0.000 0.289 46 I C -2.081 173.925 176.117 -0.184 0.000 1.023 46 I CA -2.483 58.645 61.300 -0.288 0.000 1.350 46 I CB 0.803 38.370 38.000 -0.721 0.000 1.409 46 I HN 0.021 nan 8.210 nan 0.000 0.507 47 P HA 0.091 nan 4.420 nan 0.000 0.266 47 P C 0.797 178.102 177.300 0.008 0.000 1.195 47 P CA 0.402 63.474 63.100 -0.047 0.000 0.768 47 P CB 0.762 32.438 31.700 -0.039 0.000 0.838 48 G N 1.045 109.898 108.800 0.087 0.000 2.225 48 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 48 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 48 G C -0.310 174.771 174.900 0.302 0.000 0.988 48 G CA -0.205 44.996 45.100 0.169 0.000 0.625 48 G HN 0.448 nan 8.290 nan 0.000 0.527 49 Y N 2.335 122.623 120.300 -0.020 0.000 2.334 49 Y HA 0.563 5.113 4.550 -0.000 0.000 0.328 49 Y C -1.500 174.407 175.900 0.012 0.000 1.130 49 Y CA -2.949 55.130 58.100 -0.034 0.000 1.163 49 Y CB 1.092 39.488 38.460 -0.107 0.000 1.207 49 Y HN 0.038 nan 8.280 nan 0.000 0.471 50 P HA 0.167 nan 4.420 nan 0.000 0.279 50 P C -1.090 176.319 177.300 0.181 0.000 1.239 50 P CA -0.411 62.781 63.100 0.154 0.000 0.789 50 P CB 1.062 32.850 31.700 0.147 0.000 0.933 51 N N 1.255 120.019 118.700 0.107 0.000 2.530 51 N HA 0.173 4.913 4.740 -0.000 0.000 0.273 51 N C 0.905 176.420 175.510 0.007 0.000 1.173 51 N CA -0.498 52.595 53.050 0.072 0.000 0.967 51 N CB 0.805 39.319 38.487 0.045 0.000 1.109 51 N HN 0.382 nan 8.380 nan 0.000 0.453 52 L N 0.644 121.814 121.223 -0.088 0.000 2.672 52 L HA 0.187 4.526 4.340 -0.000 0.000 0.236 52 L C 0.757 177.579 176.870 -0.080 0.000 1.092 52 L CA -0.069 54.643 54.840 -0.213 0.000 0.887 52 L CB 0.019 41.642 42.059 -0.725 0.000 1.168 52 L HN 0.496 nan 8.230 nan 0.000 0.502 53 K N 1.746 122.146 120.400 -0.001 0.000 2.437 53 K HA 0.048 4.368 4.320 -0.000 0.000 0.277 53 K C 1.127 177.740 176.600 0.021 0.000 1.073 53 K CA 1.007 57.322 56.287 0.047 0.000 1.105 53 K CB 0.104 32.630 32.500 0.044 0.000 0.881 53 K HN 0.289 nan 8.250 nan 0.000 0.475 54 G N 2.542 111.353 108.800 0.019 0.000 2.155 54 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 54 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 54 G C 0.046 174.955 174.900 0.016 0.000 0.983 54 G CA 0.650 45.755 45.100 0.008 0.000 0.676 54 G HN 0.652 nan 8.290 nan 0.000 0.528 55 Q N 0.905 120.723 119.800 0.030 0.000 2.421 55 Q HA 0.298 4.638 4.340 -0.000 0.000 0.255 55 Q C 0.810 176.848 176.000 0.064 0.000 1.013 55 Q CA -0.216 55.610 55.803 0.040 0.000 0.895 55 Q CB 0.315 29.097 28.738 0.072 0.000 1.271 55 Q HN 0.442 nan 8.270 nan 0.000 0.460 56 N N 2.177 120.914 118.700 0.061 0.000 2.412 56 N HA -0.135 4.604 4.740 -0.000 0.000 0.258 56 N C 0.382 175.967 175.510 0.125 0.000 1.236 56 N CA 0.447 53.544 53.050 0.078 0.000 0.882 56 N CB 0.578 39.104 38.487 0.065 0.000 1.066 56 N HN 0.834 nan 8.380 nan 0.000 0.465 57 E N 2.721 122.973 120.200 0.087 0.000 2.047 57 E HA -0.279 4.071 4.350 -0.000 0.000 0.191 57 E C 1.638 178.285 176.600 0.079 0.000 0.987 57 E CA 1.164 57.612 56.400 0.080 0.000 0.799 57 E CB 0.004 29.738 29.700 0.056 0.000 0.752 57 E HN 0.777 nan 8.360 nan 0.000 0.449 58 Q N -0.609 119.237 119.800 0.076 0.000 2.124 58 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 58 Q C 2.000 178.044 176.000 0.073 0.000 0.977 58 Q CA 1.694 57.535 55.803 0.062 0.000 0.850 58 Q CB -0.299 28.474 28.738 0.058 0.000 0.901 58 Q HN 0.431 nan 8.270 nan 0.000 0.429 59 Y N 0.658 120.959 120.300 0.001 0.000 2.181 59 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 59 Y C 1.728 177.628 175.900 -0.001 0.000 1.146 59 Y CA 1.684 59.781 58.100 -0.005 0.000 1.164 59 Y CB -0.133 38.322 38.460 -0.008 0.000 0.982 59 Y HN 0.127 nan 8.280 nan 0.000 0.515 60 I N -1.095 119.490 120.570 0.025 0.000 2.163 60 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 60 I C 2.249 178.303 176.117 -0.104 0.000 1.085 60 I CA 1.400 62.663 61.300 -0.062 0.000 1.347 60 I CB -0.704 37.329 38.000 0.056 0.000 1.044 60 I HN 0.089 nan 8.210 nan 0.000 0.408 61 V N 1.135 121.021 119.914 -0.048 0.000 2.252 61 V HA -0.322 3.798 4.120 -0.000 0.000 0.249 61 V C 2.679 178.717 176.094 -0.094 0.000 1.056 61 V CA 2.495 64.771 62.300 -0.041 0.000 1.022 61 V CB -0.941 30.875 31.823 -0.011 0.000 0.641 61 V HN 0.632 nan 8.190 nan 0.000 0.445 62 S N -0.920 114.695 115.700 -0.141 0.000 2.402 62 S HA -0.156 4.313 4.470 -0.000 0.000 0.229 62 S C 2.030 176.477 174.600 -0.255 0.000 1.021 62 S CA 1.546 59.648 58.200 -0.162 0.000 0.974 62 S CB -0.373 62.749 63.200 -0.131 0.000 0.800 62 S HN 0.475 nan 8.310 nan 0.000 0.484 63 S N 1.850 117.303 115.700 -0.412 0.000 2.368 63 S HA 0.164 4.633 4.470 -0.000 0.000 0.224 63 S C 1.771 176.245 174.600 -0.210 0.000 1.029 63 S CA 1.266 59.191 58.200 -0.460 0.000 0.988 63 S CB -0.464 62.360 63.200 -0.627 0.000 0.838 63 S HN 0.527 nan 8.310 nan 0.000 0.462 64 I N 1.360 121.896 120.570 -0.056 0.000 2.252 64 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 64 I C 2.305 178.458 176.117 0.060 0.000 1.102 64 I CA 1.096 62.465 61.300 0.115 0.000 1.385 64 I CB -0.287 37.747 38.000 0.057 0.000 1.064 64 I HN 0.208 nan 8.210 nan 0.000 0.414 65 K N 1.003 121.388 120.400 -0.024 0.000 2.103 65 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 65 K C 2.248 178.809 176.600 -0.064 0.000 1.048 65 K CA 1.581 57.847 56.287 -0.034 0.000 0.930 65 K CB -0.282 32.191 32.500 -0.045 0.000 0.716 65 K HN 0.334 nan 8.250 nan 0.000 0.444 66 A N 0.736 123.464 122.820 -0.153 0.000 1.902 66 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 66 A C 1.877 179.343 177.584 -0.196 0.000 1.181 66 A CA 1.287 53.195 52.037 -0.214 0.000 0.623 66 A CB -0.722 18.068 19.000 -0.351 0.000 0.818 66 A HN 0.245 nan 8.150 nan 0.000 0.443 67 Y N 0.066 120.332 120.300 -0.056 0.000 2.145 67 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 67 Y C 2.393 178.275 175.900 -0.031 0.000 1.145 67 Y CA 1.790 59.865 58.100 -0.041 0.000 1.148 67 Y CB -0.394 38.040 38.460 -0.043 0.000 0.981 67 Y HN 0.345 nan 8.280 nan 0.000 0.507 68 K N 0.567 121.041 120.400 0.123 0.000 2.103 68 K HA -0.193 4.126 4.320 -0.000 0.000 0.207 68 K C 0.779 177.400 176.600 0.034 0.000 1.048 68 K CA 1.909 58.236 56.287 0.066 0.000 0.930 68 K CB -0.317 32.209 32.500 0.043 0.000 0.716 68 K HN 0.419 nan 8.250 nan 0.000 0.444 69 N N 0.377 119.084 118.700 0.011 0.000 2.314 69 N HA 0.060 4.800 4.740 -0.000 0.000 0.200 69 N C -0.788 174.720 175.510 -0.003 0.000 1.135 69 N CA -0.018 53.031 53.050 -0.003 0.000 0.835 69 N CB 0.430 38.905 38.487 -0.019 0.000 0.989 69 N HN 0.098 nan 8.380 nan 0.000 0.478 70 K N -0.096 120.311 120.400 0.013 0.000 3.160 70 K HA -0.242 4.078 4.320 -0.000 0.000 0.280 70 K C -0.232 176.361 176.600 -0.012 0.000 1.154 70 K CA 0.625 56.922 56.287 0.017 0.000 0.822 70 K CB -1.296 31.215 32.500 0.020 0.000 1.239 70 K HN 0.492 nan 8.250 nan 0.000 0.489 71 E N 0.305 120.476 120.200 -0.049 0.000 2.478 71 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 71 E C 0.107 176.643 176.600 -0.107 0.000 1.045 71 E CA 0.316 56.672 56.400 -0.073 0.000 0.868 71 E CB 0.274 29.924 29.700 -0.084 0.000 0.885 71 E HN 0.262 nan 8.360 nan 0.000 0.505 72 R N 0.522 120.939 120.500 -0.138 0.000 2.494 72 R HA 0.452 4.791 4.340 -0.000 0.000 0.305 72 R C -0.685 175.631 176.300 0.027 0.000 0.959 72 R CA -0.289 55.743 56.100 -0.113 0.000 0.864 72 R CB 2.151 32.244 30.300 -0.344 0.000 1.159 72 R HN -0.139 nan 8.270 nan 0.000 0.446 73 S N 1.145 116.868 115.700 0.037 0.000 2.556 73 S HA 0.795 5.265 4.470 -0.000 0.000 0.271 73 S C -0.954 173.673 174.600 0.046 0.000 1.135 73 S CA 0.149 58.380 58.200 0.051 0.000 0.858 73 S CB 1.939 65.154 63.200 0.026 0.000 1.114 73 S HN 0.984 nan 8.310 nan 0.000 0.468 74 G N 1.204 110.029 108.800 0.041 0.000 2.788 74 G HA2 0.451 4.410 3.960 -0.000 0.000 0.686 74 G HA3 0.451 4.410 3.960 -0.000 0.000 0.686 74 G C 0.833 175.752 174.900 0.030 0.000 1.147 74 G CA 0.183 45.301 45.100 0.030 0.000 0.755 74 G HN 2.344 nan 8.290 nan 0.000 0.634 75 G N 0.050 108.862 108.800 0.020 0.000 2.574 75 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.286 75 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.286 75 G C 1.387 176.288 174.900 0.002 0.000 1.212 75 G CA 0.877 45.986 45.100 0.016 0.000 0.979 75 G HN 1.721 nan 8.290 nan 0.000 0.557 76 L N 1.548 122.764 121.223 -0.012 0.000 2.456 76 L HA 0.138 4.478 4.340 -0.000 0.000 0.224 76 L C 3.314 180.134 176.870 -0.083 0.000 1.148 76 L CA 1.382 56.180 54.840 -0.070 0.000 0.825 76 L CB -0.619 41.368 42.059 -0.120 0.000 0.937 76 L HN 0.740 nan 8.230 nan 0.000 0.450 77 A N 0.318 123.144 122.820 0.009 0.000 1.972 77 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 77 A C 2.595 180.187 177.584 0.013 0.000 1.169 77 A CA 1.549 53.638 52.037 0.087 0.000 0.635 77 A CB -0.475 18.657 19.000 0.220 0.000 0.810 77 A HN 0.394 nan 8.150 nan 0.000 0.446 78 A N -0.671 122.148 122.820 -0.001 0.000 1.908 78 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 78 A C 2.315 179.873 177.584 -0.043 0.000 1.181 78 A CA 1.817 53.851 52.037 -0.005 0.000 0.627 78 A CB -1.036 17.963 19.000 -0.002 0.000 0.818 78 A HN 0.783 nan 8.150 nan 0.000 0.445 79 V N -0.455 119.409 119.914 -0.084 0.000 2.427 79 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 79 V C 2.339 178.344 176.094 -0.149 0.000 1.051 79 V CA 2.141 64.381 62.300 -0.100 0.000 1.048 79 V CB -0.434 31.326 31.823 -0.105 0.000 0.666 79 V HN 0.520 nan 8.190 nan 0.000 0.456 80 M N -0.785 118.653 119.600 -0.269 0.000 2.229 80 M HA -0.135 4.345 4.480 -0.000 0.000 0.264 80 M C 2.113 178.275 176.300 -0.231 0.000 1.063 80 M CA 1.522 56.558 55.300 -0.440 0.000 1.114 80 M CB -1.153 30.719 32.600 -1.214 0.000 1.387 80 M HN 0.485 nan 8.290 nan 0.000 0.420 81 Q N -0.269 119.492 119.800 -0.065 0.000 2.061 81 Q HA -0.163 4.177 4.340 -0.000 0.000 0.204 81 Q C 2.198 178.205 176.000 0.012 0.000 0.984 81 Q CA 1.986 57.821 55.803 0.054 0.000 0.846 81 Q CB -0.325 28.452 28.738 0.066 0.000 0.902 81 Q HN 0.571 nan 8.270 nan 0.000 0.421 82 A N 0.906 123.715 122.820 -0.017 0.000 1.858 82 A HA -0.237 4.082 4.320 -0.000 0.000 0.216 82 A C 2.100 179.674 177.584 -0.017 0.000 1.190 82 A CA 1.337 53.365 52.037 -0.014 0.000 0.617 82 A CB -0.540 18.449 19.000 -0.018 0.000 0.827 82 A HN 0.247 nan 8.150 nan 0.000 0.443 83 Q N -0.508 119.269 119.800 -0.039 0.000 2.077 83 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 83 Q C 2.416 178.409 176.000 -0.011 0.000 0.989 83 Q CA 1.900 57.686 55.803 -0.029 0.000 0.853 83 Q CB -0.825 27.882 28.738 -0.051 0.000 0.907 83 Q HN 0.668 nan 8.270 nan 0.000 0.418 84 A N 0.152 122.966 122.820 -0.011 0.000 1.969 84 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 84 A C 2.374 179.976 177.584 0.029 0.000 1.169 84 A CA 1.537 53.591 52.037 0.029 0.000 0.635 84 A CB -0.326 18.730 19.000 0.092 0.000 0.810 84 A HN 0.302 nan 8.150 nan 0.000 0.445 85 S N -0.301 115.413 115.700 0.023 0.000 2.481 85 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 85 S C 1.500 176.107 174.600 0.013 0.000 0.996 85 S CA 0.715 58.926 58.200 0.019 0.000 0.942 85 S CB -0.299 62.911 63.200 0.016 0.000 0.768 85 S HN 0.526 nan 8.310 nan 0.000 0.520 86 L N 0.818 122.047 121.223 0.011 0.000 2.478 86 L HA 0.159 4.499 4.340 -0.000 0.000 0.223 86 L C 0.090 176.966 176.870 0.011 0.000 1.140 86 L CA 0.449 55.295 54.840 0.009 0.000 0.842 86 L CB -0.149 41.915 42.059 0.008 0.000 0.953 86 L HN 0.195 nan 8.230 nan 0.000 0.452 87 L N -0.592 120.640 121.223 0.015 0.000 2.309 87 L HA 0.319 4.659 4.340 -0.000 0.000 0.282 87 L C 0.619 177.497 176.870 0.014 0.000 1.036 87 L CA -0.501 54.349 54.840 0.016 0.000 0.806 87 L CB 1.653 43.726 42.059 0.024 0.000 1.220 87 L HN 0.032 nan 8.230 nan 0.000 0.429 88 S N -0.160 115.547 115.700 0.011 0.000 2.614 88 S HA 0.117 4.587 4.470 -0.000 0.000 0.265 88 S C 0.579 175.185 174.600 0.010 0.000 1.303 88 S CA -0.672 57.533 58.200 0.009 0.000 1.000 88 S CB 1.278 64.482 63.200 0.006 0.000 0.935 88 S HN 0.609 nan 8.310 nan 0.000 0.551 89 D N 0.885 121.290 120.400 0.008 0.000 2.158 89 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 89 D C 1.276 177.582 176.300 0.010 0.000 0.995 89 D CA 1.455 55.459 54.000 0.008 0.000 0.846 89 D CB -0.342 40.461 40.800 0.005 0.000 0.941 89 D HN 0.608 nan 8.370 nan 0.000 0.456 90 D N 0.347 120.752 120.400 0.008 0.000 2.117 90 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 90 D C 1.576 177.883 176.300 0.011 0.000 0.982 90 D CA 0.750 54.755 54.000 0.008 0.000 0.828 90 D CB -0.212 40.590 40.800 0.004 0.000 0.967 90 D HN 0.167 nan 8.370 nan 0.000 0.464 91 D N 0.429 120.835 120.400 0.011 0.000 2.104 91 D HA -0.110 4.530 4.640 -0.000 0.000 0.194 91 D C 2.326 178.643 176.300 0.028 0.000 0.994 91 D CA 0.476 54.484 54.000 0.014 0.000 0.830 91 D CB -0.292 40.516 40.800 0.014 0.000 0.959 91 D HN 0.280 nan 8.370 nan 0.000 0.452 92 I N 1.234 121.821 120.570 0.028 0.000 2.163 92 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 92 I C 2.526 178.668 176.117 0.042 0.000 1.085 92 I CA 1.247 62.569 61.300 0.036 0.000 1.347 92 I CB -0.315 37.700 38.000 0.025 0.000 1.044 92 I HN -0.070 nan 8.210 nan 0.000 0.408 93 A N 0.949 123.788 122.820 0.031 0.000 1.933 93 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 93 A C 2.067 179.677 177.584 0.044 0.000 1.175 93 A CA 1.996 54.053 52.037 0.033 0.000 0.628 93 A CB -0.636 18.377 19.000 0.022 0.000 0.814 93 A HN 0.427 nan 8.150 nan 0.000 0.444 94 N N 0.004 118.726 118.700 0.037 0.000 2.171 94 N HA -0.042 4.698 4.740 -0.000 0.000 0.184 94 N C 1.645 177.192 175.510 0.061 0.000 1.021 94 N CA 1.188 54.258 53.050 0.035 0.000 0.854 94 N CB -0.504 37.989 38.487 0.009 0.000 0.994 94 N HN 0.478 nan 8.380 nan 0.000 0.426 95 L N 0.766 122.035 121.223 0.077 0.000 2.046 95 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 95 L C 2.368 179.371 176.870 0.222 0.000 1.077 95 L CA 1.192 56.118 54.840 0.144 0.000 0.747 95 L CB -0.447 41.717 42.059 0.175 0.000 0.896 95 L HN 0.111 nan 8.230 nan 0.000 0.432 96 A N -0.140 122.777 122.820 0.162 0.000 1.902 96 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 96 A C 2.516 180.173 177.584 0.121 0.000 1.181 96 A CA 1.776 53.901 52.037 0.147 0.000 0.623 96 A CB -0.778 18.275 19.000 0.088 0.000 0.818 96 A HN 0.408 nan 8.150 nan 0.000 0.443 97 A N -1.448 121.428 122.820 0.093 0.000 1.933 97 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 97 A C 2.137 179.766 177.584 0.075 0.000 1.175 97 A CA 1.733 53.812 52.037 0.071 0.000 0.628 97 A CB -0.777 18.259 19.000 0.059 0.000 0.814 97 A HN 0.762 nan 8.150 nan 0.000 0.444 98 Y N -0.796 119.471 120.300 -0.055 0.000 2.092 98 Y HA -0.234 4.316 4.550 0.000 0.000 0.282 98 Y C 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