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_K 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 0.000 174.912 174.900 0.021 0.000 0.946 22 G CA 0.000 45.112 45.100 0.020 0.000 0.502 23 D N -0.400 120.010 120.400 0.016 0.000 2.278 23 D HA 0.650 5.290 4.640 -0.000 0.000 0.245 23 D C 1.111 177.422 176.300 0.018 0.000 1.052 23 D CA 0.336 54.344 54.000 0.014 0.000 0.834 23 D CB 1.907 42.708 40.800 0.002 0.000 1.194 23 D HN 0.572 nan 8.370 nan 0.000 0.481 24 A N 3.755 126.596 122.820 0.035 0.000 1.877 24 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 24 A C 2.153 179.748 177.584 0.019 0.000 1.186 24 A CA 1.739 53.819 52.037 0.072 0.000 0.620 24 A CB -1.095 17.961 19.000 0.095 0.000 0.822 24 A HN 0.719 nan 8.150 nan 0.000 0.443 25 A N -0.057 122.756 122.820 -0.012 0.000 1.908 25 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 25 A C 2.517 180.037 177.584 -0.107 0.000 1.181 25 A CA 2.274 54.274 52.037 -0.063 0.000 0.627 25 A CB -1.081 17.898 19.000 -0.035 0.000 0.818 25 A HN 1.099 nan 8.150 nan 0.000 0.445 26 A N -0.540 122.237 122.820 -0.072 0.000 1.883 26 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 26 A C 2.431 179.945 177.584 -0.117 0.000 1.186 26 A CA 2.071 54.062 52.037 -0.076 0.000 0.624 26 A CB -1.414 17.562 19.000 -0.040 0.000 0.822 26 A HN 0.762 nan 8.150 nan 0.000 0.444 27 G N -1.080 107.648 108.800 -0.120 0.000 2.402 27 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 27 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 27 G C 1.608 176.212 174.900 -0.494 0.000 1.162 27 G CA 1.039 46.038 45.100 -0.169 0.000 0.777 27 G HN 0.645 nan 8.290 nan 0.000 0.539 28 Q N 0.284 119.601 119.800 -0.805 0.000 2.135 28 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 28 Q C 2.661 178.325 176.000 -0.559 0.000 0.981 28 Q CA 1.651 56.717 55.803 -1.227 0.000 0.856 28 Q CB -0.317 27.899 28.738 -0.871 0.000 0.902 28 Q HN 0.412 nan 8.270 nan 0.000 0.425 29 A N 0.268 122.893 122.820 -0.325 0.000 2.066 29 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 29 A C 1.893 179.391 177.584 -0.143 0.000 1.157 29 A CA 1.412 53.338 52.037 -0.185 0.000 0.670 29 A CB -0.150 18.776 19.000 -0.124 0.000 0.804 29 A HN 0.231 nan 8.150 nan 0.000 0.453 30 K N -0.537 119.771 120.400 -0.153 0.000 2.404 30 K HA 0.373 4.693 4.320 -0.000 0.000 0.194 30 K C 1.272 177.840 176.600 -0.054 0.000 1.023 30 K CA 0.730 56.970 56.287 -0.079 0.000 1.094 30 K CB -0.071 32.398 32.500 -0.052 0.000 0.841 30 K HN 0.290 nan 8.250 nan 0.000 0.523 31 A N -0.218 122.534 122.820 -0.114 0.000 2.275 31 A HA 0.293 4.613 4.320 -0.000 0.000 0.212 31 A C 1.974 179.592 177.584 0.056 0.000 1.201 31 A CA 0.726 52.756 52.037 -0.012 0.000 0.843 31 A CB -0.298 18.634 19.000 -0.115 0.000 0.873 31 A HN 0.298 nan 8.150 nan 0.000 0.492 32 A N -0.038 122.789 122.820 0.012 0.000 1.917 32 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 32 A C 2.099 179.722 177.584 0.065 0.000 1.182 32 A CA 2.169 54.227 52.037 0.035 0.000 0.633 32 A CB -0.789 18.217 19.000 0.010 0.000 0.819 32 A HN 0.447 nan 8.150 nan 0.000 0.448 33 V N -0.814 119.137 119.914 0.063 0.000 2.488 33 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 33 V C 2.595 178.754 176.094 0.107 0.000 1.046 33 V CA 1.571 63.912 62.300 0.068 0.000 1.053 33 V CB -1.343 30.509 31.823 0.048 0.000 0.679 33 V HN 0.714 nan 8.190 nan 0.000 0.458 34 C N 1.191 120.586 119.300 0.157 0.000 2.391 34 C HA -0.231 4.229 4.460 -0.000 0.000 0.276 34 C C 3.072 178.225 174.990 0.273 0.000 1.217 34 C CA 1.056 60.230 59.018 0.259 0.000 1.766 34 C CB -1.566 26.390 27.740 0.361 0.000 2.046 34 C HN 0.618 nan 8.230 nan 0.000 0.475 35 A N 0.195 123.158 122.820 0.238 0.000 2.121 35 A HA 0.243 4.563 4.320 -0.000 0.000 0.218 35 A C 2.304 179.972 177.584 0.141 0.000 1.154 35 A CA 1.618 53.791 52.037 0.226 0.000 0.679 35 A CB -0.567 18.548 19.000 0.192 0.000 0.795 35 A HN 0.608 nan 8.150 nan 0.000 0.458 36 A N -1.380 121.501 122.820 0.101 0.000 1.969 36 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 36 A C 2.126 179.736 177.584 0.044 0.000 1.169 36 A CA 1.725 53.797 52.037 0.059 0.000 0.635 36 A CB -0.774 18.253 19.000 0.045 0.000 0.810 36 A HN 0.580 nan 8.150 nan 0.000 0.445 37 C N -2.509 116.810 119.300 0.031 0.000 2.535 37 C HA 0.210 4.670 4.460 -0.000 0.000 0.310 37 C C 2.088 177.036 174.990 -0.069 0.000 1.344 37 C CA 0.295 59.310 59.018 -0.004 0.000 1.831 37 C CB -0.869 26.794 27.740 -0.129 0.000 2.284 37 C HN 0.668 nan 8.230 nan 0.000 0.523 38 H N 0.562 119.691 119.070 0.099 0.000 2.551 38 H HA 0.308 4.864 4.556 -0.000 0.000 0.271 38 H C 1.259 176.624 175.328 0.061 0.000 0.984 38 H CA 1.191 57.264 56.048 0.042 0.000 1.164 38 H CB 0.096 29.808 29.762 -0.084 0.000 1.437 38 H HN 0.552 nan 8.280 nan 0.000 0.550 39 G N 0.054 108.957 108.800 0.171 0.000 2.719 39 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.686 39 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.686 39 G C 0.818 175.829 174.900 0.186 0.000 1.201 39 G CA -0.169 45.016 45.100 0.141 0.000 0.768 39 G HN 0.358 nan 8.290 nan 0.000 0.629 40 A N 0.327 123.233 122.820 0.144 0.000 2.015 40 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 40 A C 1.819 179.513 177.584 0.183 0.000 1.163 40 A CA 2.330 54.460 52.037 0.156 0.000 0.646 40 A CB -0.183 18.879 19.000 0.104 0.000 0.806 40 A HN 1.432 nan 8.150 nan 0.000 0.448 41 D N -2.742 117.749 120.400 0.151 0.000 2.462 41 D HA 0.307 4.947 4.640 -0.000 0.000 0.221 41 D C 0.996 177.387 176.300 0.152 0.000 1.173 41 D CA 0.550 54.627 54.000 0.128 0.000 0.831 41 D CB -0.534 40.311 40.800 0.075 0.000 1.001 41 D HN 0.673 nan 8.370 nan 0.000 0.499 42 G N 0.692 109.636 108.800 0.240 0.000 2.162 42 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 42 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 42 G C -0.209 174.743 174.900 0.088 0.000 0.976 42 G CA -0.112 45.098 45.100 0.183 0.000 0.655 42 G HN 0.489 nan 8.290 nan 0.000 0.533 43 N N 1.045 119.801 118.700 0.093 0.000 2.426 43 N HA 0.609 5.349 4.740 -0.000 0.000 0.257 43 N C 0.394 175.951 175.510 0.079 0.000 1.002 43 N CA 0.180 53.272 53.050 0.071 0.000 0.942 43 N CB 1.093 39.611 38.487 0.051 0.000 1.112 43 N HN 0.559 nan 8.380 nan 0.000 0.499 44 A N 1.501 124.373 122.820 0.087 0.000 2.286 44 A HA 0.330 4.650 4.320 -0.000 0.000 0.286 44 A C 0.969 178.577 177.584 0.040 0.000 1.097 44 A CA -0.246 51.840 52.037 0.083 0.000 0.821 44 A CB 0.982 20.062 19.000 0.134 0.000 1.076 44 A HN 0.596 nan 8.150 nan 0.000 0.490 45 T N 0.527 115.081 114.554 0.000 0.000 3.043 45 T HA 0.319 4.669 4.350 -0.000 0.000 0.272 45 T C 0.077 174.737 174.700 -0.066 0.000 0.990 45 T CA 0.040 62.126 62.100 -0.023 0.000 0.897 45 T CB -0.508 68.344 68.868 -0.027 0.000 1.111 45 T HN 0.451 nan 8.240 nan 0.000 0.529 46 I N 3.335 123.832 120.570 -0.120 0.000 2.336 46 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 46 I C -2.402 173.645 176.117 -0.117 0.000 0.991 46 I CA -2.788 58.368 61.300 -0.239 0.000 1.227 46 I CB 1.803 39.408 38.000 -0.659 0.000 1.366 46 I HN 0.003 nan 8.210 nan 0.000 0.466 47 P HA 0.070 nan 4.420 nan 0.000 0.263 47 P C 0.762 178.117 177.300 0.090 0.000 1.195 47 P CA 0.685 63.789 63.100 0.007 0.000 0.762 47 P CB 0.553 32.248 31.700 -0.007 0.000 0.799 48 G N 1.806 110.690 108.800 0.141 0.000 2.213 48 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.226 48 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.226 48 G C -0.392 174.679 174.900 0.285 0.000 0.992 48 G CA -0.507 44.707 45.100 0.190 0.000 0.632 48 G HN 0.395 nan 8.290 nan 0.000 0.511 49 Y N 2.638 122.929 120.300 -0.014 0.000 2.326 49 Y HA 0.542 5.092 4.550 0.000 0.000 0.337 49 Y C -1.657 174.257 175.900 0.024 0.000 1.023 49 Y CA -2.939 55.142 58.100 -0.031 0.000 1.143 49 Y CB 1.338 39.739 38.460 -0.098 0.000 1.183 49 Y HN 0.035 nan 8.280 nan 0.000 0.485 50 P HA 0.142 nan 4.420 nan 0.000 0.284 50 P C -0.657 176.764 177.300 0.201 0.000 1.253 50 P CA -0.499 62.701 63.100 0.168 0.000 0.800 50 P CB 1.037 32.824 31.700 0.145 0.000 0.961 51 N N 1.951 120.718 118.700 0.111 0.000 2.479 51 N HA 0.081 4.821 4.740 -0.000 0.000 0.257 51 N C 0.949 176.447 175.510 -0.020 0.000 1.232 51 N CA 0.047 53.133 53.050 0.061 0.000 0.920 51 N CB 0.629 39.140 38.487 0.039 0.000 1.105 51 N HN 0.448 nan 8.380 nan 0.000 0.444 52 L N 0.090 121.241 121.223 -0.120 0.000 2.781 52 L HA 0.196 4.536 4.340 -0.000 0.000 0.245 52 L C 0.850 177.664 176.870 -0.095 0.000 1.118 52 L CA -0.104 54.587 54.840 -0.247 0.000 0.918 52 L CB 0.148 41.748 42.059 -0.764 0.000 1.246 52 L HN 0.414 nan 8.230 nan 0.000 0.526 53 K N 1.561 121.949 120.400 -0.021 0.000 2.453 53 K HA 0.088 4.408 4.320 -0.000 0.000 0.280 53 K C 1.169 177.776 176.600 0.013 0.000 1.045 53 K CA 0.998 57.302 56.287 0.029 0.000 1.059 53 K CB 0.221 32.739 32.500 0.030 0.000 0.901 53 K HN 0.242 nan 8.250 nan 0.000 0.475 54 G N 2.603 111.411 108.800 0.012 0.000 2.180 54 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.263 54 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.263 54 G C 0.054 174.964 174.900 0.017 0.000 0.989 54 G CA 0.789 45.892 45.100 0.006 0.000 0.692 54 G HN 0.688 nan 8.290 nan 0.000 0.526 55 Q N 0.841 120.659 119.800 0.030 0.000 2.432 55 Q HA 0.265 4.605 4.340 -0.000 0.000 0.264 55 Q C 0.787 176.828 176.000 0.070 0.000 1.035 55 Q CA -0.239 55.591 55.803 0.046 0.000 0.908 55 Q CB 0.328 29.110 28.738 0.075 0.000 1.280 55 Q HN 0.390 nan 8.270 nan 0.000 0.455 56 N N 2.536 121.279 118.700 0.073 0.000 2.365 56 N HA -0.156 4.584 4.740 -0.000 0.000 0.265 56 N C 0.430 176.015 175.510 0.126 0.000 1.288 56 N CA 0.626 53.728 53.050 0.087 0.000 0.869 56 N CB 0.511 39.040 38.487 0.070 0.000 1.071 56 N HN 0.862 nan 8.380 nan 0.000 0.480 57 E N 3.299 123.549 120.200 0.084 0.000 2.049 57 E HA -0.270 4.080 4.350 -0.000 0.000 0.198 57 E C 1.205 177.850 176.600 0.075 0.000 1.007 57 E CA 1.541 57.987 56.400 0.076 0.000 0.809 57 E CB 0.117 29.849 29.700 0.054 0.000 0.749 57 E HN 0.715 nan 8.360 nan 0.000 0.450 58 Q N -0.990 118.855 119.800 0.075 0.000 2.224 58 Q HA -0.193 4.147 4.340 -0.000 0.000 0.203 58 Q C 1.906 177.953 176.000 0.077 0.000 0.970 58 Q CA 1.215 57.055 55.803 0.062 0.000 0.865 58 Q CB -0.172 28.599 28.738 0.056 0.000 0.922 58 Q HN 0.449 nan 8.270 nan 0.000 0.445 59 Y N 1.195 121.497 120.300 0.002 0.000 2.220 59 Y HA -0.152 4.398 4.550 -0.000 0.000 0.291 59 Y C 1.809 177.710 175.900 0.001 0.000 1.129 59 Y CA 1.044 59.142 58.100 -0.003 0.000 1.161 59 Y CB -0.103 38.352 38.460 -0.007 0.000 0.997 59 Y HN -0.017 nan 8.280 nan 0.000 0.522 60 I N -1.060 119.492 120.570 -0.031 0.000 2.208 60 I HA -0.325 3.845 4.170 -0.000 0.000 0.245 60 I C 2.221 178.264 176.117 -0.123 0.000 1.097 60 I CA 1.358 62.598 61.300 -0.101 0.000 1.363 60 I CB -0.681 37.336 38.000 0.027 0.000 1.051 60 I HN 0.075 nan 8.210 nan 0.000 0.413 61 V N 1.018 120.894 119.914 -0.063 0.000 2.295 61 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 61 V C 2.678 178.715 176.094 -0.096 0.000 1.049 61 V CA 2.360 64.630 62.300 -0.050 0.000 1.024 61 V CB -0.830 30.985 31.823 -0.014 0.000 0.648 61 V HN 0.618 nan 8.190 nan 0.000 0.447 62 S N 0.918 116.536 115.700 -0.137 0.000 2.402 62 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 62 S C 2.090 176.549 174.600 -0.235 0.000 1.021 62 S CA 1.462 59.574 58.200 -0.147 0.000 0.974 62 S CB -0.560 62.575 63.200 -0.109 0.000 0.800 62 S HN 0.724 nan 8.310 nan 0.000 0.484 63 S N 2.334 117.795 115.700 -0.399 0.000 2.371 63 S HA 0.100 4.570 4.470 -0.000 0.000 0.224 63 S C 1.881 176.382 174.600 -0.166 0.000 1.029 63 S CA 0.770 58.718 58.200 -0.420 0.000 0.978 63 S CB -0.936 61.855 63.200 -0.681 0.000 0.833 63 S HN 0.532 nan 8.310 nan 0.000 0.466 64 I N 1.888 122.424 120.570 -0.057 0.000 2.208 64 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 64 I C 2.699 178.845 176.117 0.047 0.000 1.097 64 I CA 1.487 62.836 61.300 0.082 0.000 1.363 64 I CB -0.317 37.704 38.000 0.035 0.000 1.051 64 I HN 0.267 nan 8.210 nan 0.000 0.413 65 K N 0.742 121.124 120.400 -0.030 0.000 2.147 65 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 65 K C 2.218 178.780 176.600 -0.063 0.000 1.049 65 K CA 1.350 57.617 56.287 -0.033 0.000 0.936 65 K CB -0.211 32.263 32.500 -0.043 0.000 0.722 65 K HN 0.337 nan 8.250 nan 0.000 0.446 66 A N 0.339 123.072 122.820 -0.146 0.000 1.930 66 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 66 A C 1.765 179.211 177.584 -0.229 0.000 1.175 66 A CA 1.235 53.140 52.037 -0.220 0.000 0.627 66 A CB -0.619 18.183 19.000 -0.330 0.000 0.815 66 A HN 0.249 nan 8.150 nan 0.000 0.443 67 Y N -0.134 120.136 120.300 -0.051 0.000 2.163 67 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 67 Y C 2.348 178.231 175.900 -0.028 0.000 1.136 67 Y CA 1.656 59.734 58.100 -0.037 0.000 1.147 67 Y CB -0.438 37.998 38.460 -0.039 0.000 0.987 67 Y HN 0.286 nan 8.280 nan 0.000 0.509 68 K N 0.210 120.686 120.400 0.126 0.000 2.127 68 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 68 K C 1.162 177.782 176.600 0.033 0.000 1.047 68 K CA 1.827 58.152 56.287 0.064 0.000 0.927 68 K CB -0.147 32.376 32.500 0.039 0.000 0.716 68 K HN 0.227 nan 8.250 nan 0.000 0.450 69 N N 0.589 119.294 118.700 0.009 0.000 2.270 69 N HA -0.049 4.691 4.740 -0.000 0.000 0.198 69 N C -0.429 175.075 175.510 -0.011 0.000 1.117 69 N CA 0.264 53.309 53.050 -0.009 0.000 0.845 69 N CB 0.643 39.113 38.487 -0.028 0.000 0.980 69 N HN 0.192 nan 8.380 nan 0.000 0.486 70 K N 1.207 121.610 120.400 0.004 0.000 3.069 70 K HA -0.189 4.131 4.320 -0.000 0.000 0.267 70 K C -0.479 176.106 176.600 -0.025 0.000 1.082 70 K CA 0.778 57.069 56.287 0.007 0.000 0.782 70 K CB -1.227 31.279 32.500 0.011 0.000 1.230 70 K HN 0.381 nan 8.250 nan 0.000 0.488 71 E N -0.052 120.107 120.200 -0.069 0.000 2.474 71 E HA 0.077 4.427 4.350 -0.000 0.000 0.195 71 E C -0.072 176.459 176.600 -0.115 0.000 1.039 71 E CA 0.002 56.352 56.400 -0.083 0.000 0.881 71 E CB 0.372 30.017 29.700 -0.092 0.000 0.970 71 E HN 0.240 nan 8.360 nan 0.000 0.486 72 R N 0.485 120.902 120.500 -0.139 0.000 2.437 72 R HA 0.452 4.792 4.340 -0.000 0.000 0.310 72 R C -0.611 175.687 176.300 -0.004 0.000 0.955 72 R CA -0.235 55.791 56.100 -0.125 0.000 0.851 72 R CB 2.075 32.175 30.300 -0.333 0.000 1.161 72 R HN -0.089 nan 8.270 nan 0.000 0.446 73 S N 0.142 115.846 115.700 0.008 0.000 2.823 73 S HA 0.838 5.308 4.470 -0.000 0.000 0.316 73 S C -0.063 174.559 174.600 0.036 0.000 1.116 73 S CA -0.119 58.099 58.200 0.031 0.000 0.911 73 S CB 1.842 65.052 63.200 0.017 0.000 1.276 73 S HN 0.924 nan 8.310 nan 0.000 0.565 74 G N -0.119 108.701 108.800 0.033 0.000 2.752 74 G HA2 0.265 4.225 3.960 -0.000 0.000 0.234 74 G HA3 0.265 4.225 3.960 -0.000 0.000 0.234 74 G C 0.703 175.627 174.900 0.041 0.000 1.367 74 G CA -0.172 44.946 45.100 0.031 0.000 0.879 74 G HN 1.967 nan 8.290 nan 0.000 0.563 75 G N -1.275 107.548 108.800 0.037 0.000 2.652 75 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.318 75 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.318 75 G C 0.877 175.793 174.900 0.028 0.000 1.295 75 G CA 1.192 46.316 45.100 0.039 0.000 0.999 75 G HN 1.723 nan 8.290 nan 0.000 0.548 76 L N 1.623 122.850 121.223 0.007 0.000 3.141 76 L HA 0.476 4.816 4.340 -0.000 0.000 0.267 76 L C 2.487 179.320 176.870 -0.063 0.000 1.281 76 L CA 0.445 55.260 54.840 -0.041 0.000 1.037 76 L CB 0.216 42.208 42.059 -0.111 0.000 1.407 76 L HN 0.737 nan 8.230 nan 0.000 0.566 77 A N 0.721 123.554 122.820 0.022 0.000 1.948 77 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 77 A C 2.488 180.072 177.584 -0.000 0.000 1.177 77 A CA 2.075 54.164 52.037 0.087 0.000 0.636 77 A CB -0.244 18.868 19.000 0.188 0.000 0.815 77 A HN 0.486 nan 8.150 nan 0.000 0.449 78 A N -0.771 122.044 122.820 -0.007 0.000 2.019 78 A HA 0.035 4.355 4.320 -0.000 0.000 0.219 78 A C 2.132 179.679 177.584 -0.062 0.000 1.164 78 A CA 1.700 53.726 52.037 -0.019 0.000 0.644 78 A CB -0.690 18.307 19.000 -0.005 0.000 0.805 78 A HN 0.429 nan 8.150 nan 0.000 0.449 79 V N -1.152 118.696 119.914 -0.109 0.000 2.548 79 V HA -0.183 3.937 4.120 -0.000 0.000 0.249 79 V C 2.411 178.380 176.094 -0.208 0.000 1.055 79 V CA 2.130 64.338 62.300 -0.152 0.000 1.065 79 V CB -0.416 31.272 31.823 -0.225 0.000 0.681 79 V HN 0.666 nan 8.190 nan 0.000 0.462 80 M N -0.540 118.884 119.600 -0.294 0.000 2.486 80 M HA 0.071 4.551 4.480 -0.000 0.000 0.264 80 M C 1.996 178.104 176.300 -0.320 0.000 1.125 80 M CA 1.357 56.416 55.300 -0.402 0.000 1.144 80 M CB -0.350 31.782 32.600 -0.781 0.000 1.353 80 M HN 0.246 nan 8.290 nan 0.000 0.466 81 Q N -0.065 119.622 119.800 -0.188 0.000 2.112 81 Q HA -0.189 4.151 4.340 -0.000 0.000 0.206 81 Q C 1.849 177.841 176.000 -0.012 0.000 0.987 81 Q CA 2.445 58.235 55.803 -0.022 0.000 0.858 81 Q CB -0.208 28.562 28.738 0.053 0.000 0.905 81 Q HN 0.662 nan 8.270 nan 0.000 0.420 82 A N -0.159 122.642 122.820 -0.032 0.000 1.929 82 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 82 A C 1.958 179.532 177.584 -0.016 0.000 1.176 82 A CA 1.103 53.131 52.037 -0.015 0.000 0.628 82 A CB -0.419 18.572 19.000 -0.015 0.000 0.816 82 A HN 0.368 nan 8.150 nan 0.000 0.444 83 Q N -0.316 119.461 119.800 -0.039 0.000 2.197 83 Q HA -0.198 4.142 4.340 -0.000 0.000 0.207 83 Q C 2.294 178.290 176.000 -0.006 0.000 0.984 83 Q CA 1.749 57.537 55.803 -0.024 0.000 0.869 83 Q CB -0.561 28.151 28.738 -0.042 0.000 0.906 83 Q HN 0.693 nan 8.270 nan 0.000 0.426 84 A N -0.046 122.771 122.820 -0.005 0.000 1.903 84 A HA -0.037 4.283 4.320 -0.000 0.000 0.213 84 A C 2.418 180.024 177.584 0.037 0.000 1.185 84 A CA 1.125 53.184 52.037 0.035 0.000 0.628 84 A CB -0.311 18.750 19.000 0.101 0.000 0.830 84 A HN 0.296 nan 8.150 nan 0.000 0.446 85 S N 0.395 116.114 115.700 0.032 0.000 2.380 85 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 85 S C 1.578 176.188 174.600 0.018 0.000 1.043 85 S CA 1.692 59.907 58.200 0.025 0.000 1.038 85 S CB -0.364 62.848 63.200 0.020 0.000 0.872 85 S HN 0.381 nan 8.310 nan 0.000 0.456 86 L N 0.650 121.882 121.223 0.015 0.000 2.376 86 L HA 0.201 4.541 4.340 -0.000 0.000 0.219 86 L C 0.631 177.509 176.870 0.013 0.000 1.133 86 L CA 0.780 55.627 54.840 0.012 0.000 0.816 86 L CB -1.393 40.672 42.059 0.010 0.000 0.933 86 L HN 0.260 nan 8.230 nan 0.000 0.449 87 L N 0.140 121.373 121.223 0.018 0.000 2.305 87 L HA 0.232 4.572 4.340 -0.000 0.000 0.281 87 L C 0.978 177.858 176.870 0.015 0.000 1.085 87 L CA -0.328 54.523 54.840 0.019 0.000 0.813 87 L CB 0.968 43.042 42.059 0.026 0.000 1.157 87 L HN 0.163 nan 8.230 nan 0.000 0.436 88 S N 0.451 116.158 115.700 0.012 0.000 2.600 88 S HA 0.069 4.539 4.470 -0.000 0.000 0.265 88 S C 0.622 175.229 174.600 0.011 0.000 1.325 88 S CA -0.626 57.580 58.200 0.010 0.000 1.002 88 S CB 1.218 64.422 63.200 0.007 0.000 0.921 88 S HN 0.639 nan 8.310 nan 0.000 0.554 89 D N 0.511 120.916 120.400 0.008 0.000 2.123 89 D HA -0.092 4.547 4.640 -0.000 0.000 0.196 89 D C 1.360 177.666 176.300 0.010 0.000 0.992 89 D CA 1.532 55.536 54.000 0.008 0.000 0.833 89 D CB -0.189 40.614 40.800 0.005 0.000 0.954 89 D HN 0.713 nan 8.370 nan 0.000 0.455 90 D N -0.425 119.980 120.400 0.008 0.000 2.234 90 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 90 D C 1.338 177.645 176.300 0.011 0.000 0.962 90 D CA 0.591 54.596 54.000 0.009 0.000 0.855 90 D CB 0.023 40.825 40.800 0.005 0.000 0.951 90 D HN 0.023 nan 8.370 nan 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