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 1t07_1_A DATA FIRST_RESID -1 DATA SEQUENCE GHXSRTVXCR KYHEELPGLD RPPYPGAKGE DIYNNVSRKA WDEWQKHQTX DATA SEQUENCE LINERRLNXX NAEDRKFLQQ EXDKFLSGED Y 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 -1 G C 0.000 174.658 174.900 -0.403 0.000 0.946 -1 G CA 0.000 44.849 45.100 -0.418 0.000 0.502 3 R N 1.918 122.423 120.500 0.008 0.000 2.438 3 R HA 0.590 4.940 4.340 0.016 0.000 0.287 3 R C -0.085 176.196 176.300 -0.031 0.000 1.077 3 R CA 0.387 56.478 56.100 -0.016 0.000 1.034 3 R CB 0.483 30.771 30.300 -0.020 0.000 0.993 3 R HN 0.790 nan 8.270 nan 0.000 0.459 4 T N 0.423 114.950 114.554 -0.045 0.000 2.901 4 T HA 0.622 4.982 4.350 0.016 0.000 0.293 4 T C -0.106 174.549 174.700 -0.076 0.000 1.084 4 T CA -0.538 61.535 62.100 -0.045 0.000 1.008 4 T CB 1.745 70.600 68.868 -0.021 0.000 1.170 4 T HN 0.525 nan 8.240 nan 0.000 0.509 8 R N 3.050 123.459 120.500 -0.152 0.000 2.115 8 R HA -0.101 4.249 4.340 0.016 0.000 0.230 8 R C 2.042 178.178 176.300 -0.273 0.000 1.111 8 R CA 2.161 58.114 56.100 -0.245 0.000 0.976 8 R CB -0.071 30.124 30.300 -0.175 0.000 0.870 8 R HN 0.808 nan 8.270 nan 0.000 0.445 9 K N -0.652 119.608 120.400 -0.232 0.000 2.007 9 K HA -0.144 4.185 4.320 0.016 0.000 0.206 9 K C 1.174 177.640 176.600 -0.224 0.000 1.047 9 K CA 1.327 57.412 56.287 -0.336 0.000 0.937 9 K CB -0.052 32.073 32.500 -0.625 0.000 0.718 9 K HN 0.187 nan 8.250 nan 0.000 0.438 10 Y N 0.112 120.448 120.300 0.060 0.000 2.490 10 Y HA 0.087 4.646 4.550 0.014 0.000 0.281 10 Y C -0.240 175.779 175.900 0.198 0.000 1.174 10 Y CA 0.386 58.550 58.100 0.107 0.000 1.295 10 Y CB -0.249 38.241 38.460 0.051 0.000 1.062 10 Y HN 0.245 nan 8.280 nan 0.000 0.522 11 H N 0.550 119.666 119.070 0.077 0.000 2.713 11 H HA -0.195 4.371 4.556 0.017 0.000 0.311 11 H C -0.231 175.130 175.328 0.054 0.000 1.175 11 H CA 0.759 56.834 56.048 0.045 0.000 1.143 11 H CB -1.649 28.130 29.762 0.028 0.000 1.434 11 H HN 0.641 nan 8.280 nan 0.000 0.418 12 E N -0.989 119.295 120.200 0.141 0.000 2.401 12 E HA 0.317 4.677 4.350 0.016 0.000 0.280 12 E C -0.769 175.867 176.600 0.060 0.000 1.039 12 E CA -1.283 55.172 56.400 0.091 0.000 0.814 12 E CB 1.472 31.225 29.700 0.088 0.000 1.275 12 E HN 0.369 nan 8.360 nan 0.000 0.448 13 E N 2.708 122.927 120.200 0.032 0.000 2.290 13 E HA 0.462 4.822 4.350 0.016 0.000 0.277 13 E C -0.711 175.901 176.600 0.021 0.000 1.035 13 E CA -0.397 56.012 56.400 0.016 0.000 0.873 13 E CB 0.766 30.467 29.700 0.002 0.000 1.029 13 E HN 0.407 nan 8.360 nan 0.000 0.419 14 L N 3.099 124.337 121.223 0.024 0.000 2.409 14 L HA 0.483 4.833 4.340 0.016 0.000 0.255 14 L C -2.470 174.413 176.870 0.021 0.000 1.027 14 L CA -3.165 51.694 54.840 0.031 0.000 0.834 14 L CB 2.443 44.543 42.059 0.067 0.000 1.426 14 L HN 0.442 nan 8.230 nan 0.000 0.411 15 P HA 0.065 nan 4.420 nan 0.000 0.264 15 P C -0.387 176.923 177.300 0.016 0.000 1.193 15 P CA 0.139 63.253 63.100 0.024 0.000 0.763 15 P CB 0.591 32.317 31.700 0.043 0.000 0.810 16 G N 2.812 111.599 108.800 -0.023 0.000 2.531 16 G HA2 0.509 4.479 3.960 0.016 0.000 0.313 16 G HA3 0.509 4.479 3.960 0.016 0.000 0.313 16 G C -0.609 174.271 174.900 -0.032 0.000 1.238 16 G CA -0.843 44.219 45.100 -0.064 0.000 0.994 16 G HN 0.373 nan 8.290 nan 0.000 0.493 17 L N 0.283 121.475 121.223 -0.052 0.000 2.452 17 L HA 0.116 4.466 4.340 0.016 0.000 0.267 17 L C 1.010 177.937 176.870 0.095 0.000 1.188 17 L CA -0.552 54.299 54.840 0.019 0.000 0.821 17 L CB 0.767 42.809 42.059 -0.028 0.000 1.102 17 L HN 0.552 nan 8.230 nan 0.000 0.470 18 D N 1.205 121.666 120.400 0.100 0.000 2.224 18 D HA -0.044 4.606 4.640 0.016 0.000 0.205 18 D C 0.569 176.970 176.300 0.169 0.000 0.965 18 D CA 1.026 55.097 54.000 0.118 0.000 0.852 18 D CB 0.329 41.167 40.800 0.064 0.000 0.947 18 D HN 0.528 nan 8.370 nan 0.000 0.494 19 R N -0.513 120.057 120.500 0.116 0.000 2.712 19 R HA 0.465 4.815 4.340 0.016 0.000 0.272 19 R C -3.307 172.906 176.300 -0.146 0.000 1.032 19 R CA -1.465 54.572 56.100 -0.106 0.000 0.874 19 R CB 0.492 30.713 30.300 -0.132 0.000 1.256 19 R HN -0.337 nan 8.270 nan 0.000 0.468 20 P HA 0.099 nan 4.420 nan 0.000 0.269 20 P C -1.845 175.266 177.300 -0.314 0.000 1.209 20 P CA -1.108 61.799 63.100 -0.323 0.000 0.776 20 P CB 0.451 31.941 31.700 -0.351 0.000 0.876 21 P HA -0.073 nan 4.420 nan 0.000 0.223 21 P C -0.521 176.662 177.300 -0.195 0.000 1.151 21 P CA 1.570 64.433 63.100 -0.395 0.000 0.787 21 P CB -0.042 31.267 31.700 -0.651 0.000 0.788 22 Y N -3.792 116.490 120.300 -0.031 0.000 2.741 22 Y HA 0.613 5.175 4.550 0.021 0.000 0.339 22 Y C -3.009 172.869 175.900 -0.038 0.000 1.226 22 Y CA -3.326 54.768 58.100 -0.009 0.000 1.072 22 Y CB -0.715 37.764 38.460 0.032 0.000 1.331 22 Y HN -0.342 nan 8.280 nan 0.000 0.453 23 P HA 0.512 nan 4.420 nan 0.000 0.274 23 P C 0.131 177.510 177.300 0.132 0.000 1.237 23 P CA 0.829 63.986 63.100 0.095 0.000 0.793 23 P CB 1.227 32.961 31.700 0.057 0.000 0.977 24 G N -0.153 108.687 108.800 0.066 0.000 2.541 24 G HA2 0.113 4.083 3.960 0.016 0.000 0.686 24 G HA3 0.113 4.083 3.960 0.016 0.000 0.686 24 G C 0.659 175.592 174.900 0.055 0.000 1.286 24 G CA -0.031 45.108 45.100 0.065 0.000 0.894 24 G HN 0.500 nan 8.290 nan 0.000 0.575 25 A N 0.004 122.850 122.820 0.043 0.000 1.883 25 A HA -0.023 4.306 4.320 0.016 0.000 0.217 25 A C 2.337 179.944 177.584 0.038 0.000 1.186 25 A CA 2.750 54.805 52.037 0.030 0.000 0.624 25 A CB -0.454 18.559 19.000 0.022 0.000 0.822 25 A HN 0.949 nan 8.150 nan 0.000 0.444 26 K N -0.452 119.997 120.400 0.081 0.000 2.026 26 K HA -0.040 4.290 4.320 0.016 0.000 0.208 26 K C 2.006 178.641 176.600 0.058 0.000 1.048 26 K CA 1.415 57.764 56.287 0.104 0.000 0.929 26 K CB -0.916 31.702 32.500 0.196 0.000 0.713 26 K HN 0.410 nan 8.250 nan 0.000 0.439 27 G N 0.054 108.904 108.800 0.085 0.000 2.432 27 G HA2 -0.281 3.689 3.960 0.016 0.000 0.219 27 G HA3 -0.281 3.689 3.960 0.016 0.000 0.219 27 G C 1.498 176.285 174.900 -0.188 0.000 1.135 27 G CA 0.865 45.819 45.100 -0.243 0.000 0.767 27 G HN 0.415 nan 8.290 nan 0.000 0.550 28 E N 0.020 120.178 120.200 -0.069 0.000 2.107 28 E HA -0.099 4.261 4.350 0.016 0.000 0.191 28 E C 2.027 178.626 176.600 -0.003 0.000 0.982 28 E CA 0.952 57.339 56.400 -0.023 0.000 0.809 28 E CB -0.037 29.658 29.700 -0.009 0.000 0.756 28 E HN 0.433 nan 8.360 nan 0.000 0.459 29 D N 0.181 120.560 120.400 -0.034 0.000 2.097 29 D HA -0.168 4.482 4.640 0.016 0.000 0.195 29 D C 1.840 178.084 176.300 -0.093 0.000 0.989 29 D CA 1.275 55.246 54.000 -0.048 0.000 0.827 29 D CB -0.066 40.711 40.800 -0.040 0.000 0.966 29 D HN 0.192 nan 8.370 nan 0.000 0.456 30 I N -0.475 120.000 120.570 -0.158 0.000 2.179 30 I HA -0.249 3.931 4.170 0.016 0.000 0.242 30 I C 2.094 178.076 176.117 -0.225 0.000 1.088 30 I CA 1.060 62.200 61.300 -0.267 0.000 1.357 30 I CB -0.465 37.200 38.000 -0.560 0.000 1.051 30 I HN 0.145 nan 8.210 nan 0.000 0.409 31 Y N 2.221 122.337 120.300 -0.307 0.000 2.165 31 Y HA -0.273 4.285 4.550 0.013 0.000 0.286 31 Y C 2.319 178.128 175.900 -0.153 0.000 1.155 31 Y CA 1.765 59.723 58.100 -0.237 0.000 1.164 31 Y CB -0.316 38.022 38.460 -0.204 0.000 0.978 31 Y HN 0.201 nan 8.280 nan 0.000 0.513 32 N N 0.004 118.610 118.700 -0.157 0.000 2.333 32 N HA -0.067 4.683 4.740 0.016 0.000 0.178 32 N C 0.447 175.848 175.510 -0.182 0.000 1.018 32 N CA 1.458 54.383 53.050 -0.209 0.000 0.882 32 N CB -0.237 38.208 38.487 -0.070 0.000 0.984 32 N HN 0.575 nan 8.380 nan 0.000 0.434 33 N N -0.888 117.725 118.700 -0.146 0.000 2.143 33 N HA 0.163 4.913 4.740 0.016 0.000 0.222 33 N C -1.059 174.386 175.510 -0.108 0.000 1.264 33 N CA -0.051 52.927 53.050 -0.121 0.000 0.897 33 N CB 1.756 40.182 38.487 -0.101 0.000 1.092 33 N HN -0.176 nan 8.380 nan 0.000 0.516 34 V N 1.537 121.384 119.914 -0.112 0.000 2.531 34 V HA 0.353 4.483 4.120 0.016 0.000 0.301 34 V C 0.151 176.235 176.094 -0.017 0.000 1.034 34 V CA -1.028 61.240 62.300 -0.053 0.000 0.865 34 V CB 1.596 33.397 31.823 -0.038 0.000 0.995 34 V HN 0.270 nan 8.190 nan 0.000 0.424 35 S N 4.963 120.701 115.700 0.063 0.000 2.584 35 S HA 0.212 4.692 4.470 0.016 0.000 0.270 35 S C 1.182 175.887 174.600 0.176 0.000 1.346 35 S CA -0.114 58.151 58.200 0.108 0.000 1.018 35 S CB 0.912 64.225 63.200 0.189 0.000 0.899 35 S HN 0.778 nan 8.310 nan 0.000 0.542 36 R N 1.195 121.786 120.500 0.151 0.000 2.096 36 R HA -0.131 4.219 4.340 0.016 0.000 0.235 36 R C 2.277 178.741 176.300 0.272 0.000 1.127 36 R CA 1.714 57.938 56.100 0.208 0.000 0.968 36 R CB -0.400 29.985 30.300 0.143 0.000 0.861 36 R HN 0.865 nan 8.270 nan 0.000 0.440 37 K N 0.063 120.608 120.400 0.242 0.000 2.032 37 K HA -0.148 4.182 4.320 0.016 0.000 0.209 37 K C 1.942 178.792 176.600 0.417 0.000 1.048 37 K CA 1.600 58.048 56.287 0.269 0.000 0.927 37 K CB -0.233 32.384 32.500 0.195 0.000 0.712 37 K HN 0.248 nan 8.250 nan 0.000 0.441 38 A N 1.294 124.419 122.820 0.507 0.000 1.902 38 A HA -0.211 4.119 4.320 0.016 0.000 0.217 38 A C 2.073 179.964 177.584 0.513 0.000 1.181 38 A CA 1.360 53.674 52.037 0.460 0.000 0.623 38 A CB -1.218 17.893 19.000 0.184 0.000 0.818 38 A HN 0.766 nan 8.150 nan 0.000 0.443 39 W N 0.791 122.226 121.300 0.226 0.000 2.358 39 W HA -0.183 4.487 4.660 0.018 0.000 0.303 39 W C 1.176 177.815 176.519 0.201 0.000 1.208 39 W CA 1.653 59.126 57.345 0.213 0.000 1.274 39 W CB -0.079 29.461 29.460 0.133 0.000 1.138 39 W HN 0.395 nan 8.180 nan 0.000 0.515 40 D N 0.311 120.845 120.400 0.224 0.000 2.117 40 D HA -0.181 4.469 4.640 0.016 0.000 0.198 40 D C 1.961 178.262 176.300 0.001 0.000 0.982 40 D CA 1.346 55.374 54.000 0.046 0.000 0.828 40 D CB -0.528 40.337 40.800 0.108 0.000 0.967 40 D HN 0.134 nan 8.370 nan 0.000 0.464 41 E N 0.130 120.424 120.200 0.156 0.000 2.110 41 E HA -0.139 4.221 4.350 0.016 0.000 0.193 41 E C 1.958 178.520 176.600 -0.063 0.000 0.988 41 E CA 0.323 56.834 56.400 0.184 0.000 0.804 41 E CB -0.408 29.573 29.700 0.467 0.000 0.745 41 E HN 0.554 nan 8.360 nan 0.000 0.458 42 W N 1.558 122.664 121.300 -0.322 0.000 2.358 42 W HA -0.207 4.461 4.660 0.014 0.000 0.303 42 W C 1.497 177.661 176.519 -0.593 0.000 1.208 42 W CA 0.996 57.832 57.345 -0.849 0.000 1.274 42 W CB 0.128 29.214 29.460 -0.623 0.000 1.138 42 W HN 0.048 nan 8.180 nan 0.000 0.515 43 Q N 0.978 120.274 119.800 -0.840 0.000 2.096 43 Q HA -0.199 4.151 4.340 0.016 0.000 0.204 43 Q C 2.047 177.670 176.000 -0.628 0.000 0.982 43 Q CA 1.785 57.094 55.803 -0.824 0.000 0.850 43 Q CB -0.666 27.748 28.738 -0.539 0.000 0.901 43 Q HN 0.467 nan 8.270 nan 0.000 0.422 44 K N -0.324 119.827 120.400 -0.415 0.000 2.057 44 K HA -0.176 4.153 4.320 0.016 0.000 0.206 44 K C 2.073 178.487 176.600 -0.310 0.000 1.050 44 K CA 1.281 57.407 56.287 -0.269 0.000 0.935 44 K CB -0.290 32.141 32.500 -0.116 0.000 0.715 44 K HN 0.239 nan 8.250 nan 0.000 0.439 45 H N 1.361 120.117 119.070 -0.525 0.000 2.389 45 H HA -0.087 4.479 4.556 0.016 0.000 0.299 45 H C 2.203 177.143 175.328 -0.647 0.000 1.081 45 H CA 1.737 57.488 56.048 -0.495 0.000 1.345 45 H CB 0.111 29.530 29.762 -0.573 0.000 1.393 45 H HN 0.202 nan 8.280 nan 0.000 0.520 46 Q N -0.068 119.048 119.800 -1.141 0.000 2.084 46 Q HA -0.078 4.272 4.340 0.016 0.000 0.202 46 Q C 0.465 176.133 176.000 -0.552 0.000 0.978 46 Q CA 1.338 56.507 55.803 -1.058 0.000 0.844 46 Q CB 0.062 27.993 28.738 -1.346 0.000 0.898 46 Q HN 0.404 nan 8.270 nan 0.000 0.426 50 I N 1.321 121.839 120.570 -0.086 0.000 2.226 50 I HA -0.229 3.951 4.170 0.016 0.000 0.245 50 I C 2.018 178.100 176.117 -0.059 0.000 1.100 50 I CA 1.528 62.794 61.300 -0.057 0.000 1.374 50 I CB -0.188 37.763 38.000 -0.082 0.000 1.057 50 I HN 0.385 nan 8.210 nan 0.000 0.413 51 N N 0.540 119.196 118.700 -0.074 0.000 2.171 51 N HA -0.130 4.619 4.740 0.016 0.000 0.184 51 N C 1.719 177.199 175.510 -0.049 0.000 1.021 51 N CA 1.077 54.091 53.050 -0.059 0.000 0.854 51 N CB -0.239 38.211 38.487 -0.062 0.000 0.994 51 N HN 0.345 nan 8.380 nan 0.000 0.426 52 E N 0.661 120.832 120.200 -0.049 0.000 2.208 52 E HA -0.037 4.323 4.350 0.016 0.000 0.193 52 E C 1.146 177.719 176.600 -0.045 0.000 0.988 52 E CA 0.643 57.021 56.400 -0.038 0.000 0.828 52 E CB 0.063 29.748 29.700 -0.026 0.000 0.763 52 E HN 0.399 nan 8.360 nan 0.000 0.478 53 R N 0.212 120.678 120.500 -0.057 0.000 2.397 53 R HA 0.174 4.524 4.340 0.016 0.000 0.241 53 R C -0.217 176.036 176.300 -0.078 0.000 0.914 53 R CA -0.311 55.736 56.100 -0.089 0.000 1.071 53 R CB 0.618 30.824 30.300 -0.157 0.000 1.116 53 R HN -0.121 nan 8.270 nan 0.000 0.524 54 R N 0.927 121.394 120.500 -0.055 0.000 3.267 54 R HA -0.159 4.191 4.340 0.016 0.000 0.254 54 R C -0.764 175.512 176.300 -0.041 0.000 0.993 54 R CA 0.580 56.653 56.100 -0.045 0.000 0.670 54 R CB -2.780 27.495 30.300 -0.043 0.000 1.125 54 R HN 0.275 nan 8.270 nan 0.000 0.434 55 L N 0.366 121.570 121.223 -0.032 0.000 2.375 55 L HA 0.404 4.754 4.340 0.016 0.000 0.271 55 L C 1.112 177.978 176.870 -0.007 0.000 1.107 55 L CA -0.580 54.253 54.840 -0.013 0.000 0.806 55 L CB 0.921 42.993 42.059 0.022 0.000 1.146 55 L HN 0.153 nan 8.230 nan 0.000 0.447 60 A N 2.956 125.792 122.820 0.027 0.000 1.908 60 A HA -0.140 4.190 4.320 0.016 0.000 0.218 60 A C 1.584 179.198 177.584 0.051 0.000 1.181 60 A CA 1.391 53.448 52.037 0.034 0.000 0.627 60 A CB -0.208 18.808 19.000 0.026 0.000 0.818 60 A HN 0.741 nan 8.150 nan 0.000 0.445 61 E N 0.501 120.730 120.200 0.049 0.000 2.072 61 E HA -0.154 4.206 4.350 0.016 0.000 0.191 61 E C 1.525 178.189 176.600 0.107 0.000 0.985 61 E CA 1.314 57.754 56.400 0.067 0.000 0.801 61 E CB -0.510 29.215 29.700 0.041 0.000 0.750 61 E HN 0.585 nan 8.360 nan 0.000 0.452 62 D N 0.447 120.898 120.400 0.086 0.000 2.117 62 D HA -0.106 4.544 4.640 0.016 0.000 0.197 62 D C 2.032 178.440 176.300 0.181 0.000 0.987 62 D CA 0.780 54.855 54.000 0.125 0.000 0.829 62 D CB -0.181 40.660 40.800 0.068 0.000 0.961 62 D HN 0.118 nan 8.370 nan 0.000 0.460 63 R N 0.528 121.099 120.500 0.118 0.000 2.075 63 R HA -0.070 4.280 4.340 0.016 0.000 0.232 63 R C 2.230 178.599 176.300 0.115 0.000 1.126 63 R CA 0.903 57.067 56.100 0.106 0.000 0.963 63 R CB -0.136 30.202 30.300 0.064 0.000 0.858 63 R HN 0.150 nan 8.270 nan 0.000 0.435 64 K N 0.526 120.995 120.400 0.115 0.000 2.032 64 K HA -0.194 4.136 4.320 0.016 0.000 0.209 64 K C 1.942 178.624 176.600 0.137 0.000 1.048 64 K CA 1.504 57.854 56.287 0.105 0.000 0.927 64 K CB -0.243 32.316 32.500 0.099 0.000 0.712 64 K HN 0.062 nan 8.250 nan 0.000 0.441 65 F N 1.522 121.509 119.950 0.061 0.000 2.095 65 F HA -0.220 4.317 4.527 0.017 0.000 0.298 65 F C 1.718 177.592 175.800 0.122 0.000 1.104 65 F CA 1.489 59.538 58.000 0.081 0.000 1.232 65 F CB -0.124 38.917 39.000 0.068 0.000 0.987 65 F HN -0.017 nan 8.300 nan 0.000 0.475 66 L N 0.013 121.269 121.223 0.056 0.000 2.083 66 L HA -0.217 4.133 4.340 0.016 0.000 0.209 66 L C 2.511 179.399 176.870 0.031 0.000 1.083 66 L CA 1.530 56.400 54.840 0.049 0.000 0.752 66 L CB -0.809 41.373 42.059 0.205 0.000 0.899 66 L HN 0.270 nan 8.230 nan 0.000 0.433 67 Q N 0.379 120.191 119.800 0.019 0.000 2.124 67 Q HA -0.234 4.116 4.340 0.016 0.000 0.202 67 Q C 2.125 178.070 176.000 -0.091 0.000 0.977 67 Q CA 1.710 57.499 55.803 -0.023 0.000 0.850 67 Q CB -0.097 28.646 28.738 0.009 0.000 0.901 67 Q HN 0.477 nan 8.270 nan 0.000 0.429 68 Q N -0.063 119.684 119.800 -0.088 0.000 2.079 68 Q HA -0.085 4.265 4.340 0.016 0.000 0.200 68 Q C 0.421 176.351 176.000 -0.116 0.000 0.974 68 Q CA 0.785 56.536 55.803 -0.085 0.000 0.840 68 Q CB -0.024 28.683 28.738 -0.052 0.000 0.898 68 Q HN 0.349 nan 8.270 nan 0.000 0.430 72 K N 0.467 120.857 120.400 -0.015 0.000 2.057 72 K HA -0.020 4.310 4.320 0.016 0.000 0.207 72 K C 1.988 178.671 176.600 0.139 0.000 1.049 72 K CA 0.974 57.325 56.287 0.106 0.000 0.931 72 K CB -0.112 32.524 32.500 0.227 0.000 0.714 72 K HN 0.039 nan 8.250 nan 0.000 0.440 73 F N 1.480 121.330 119.950 -0.167 0.000 2.161 73 F HA -0.141 4.395 4.527 0.015 0.000 0.300 73 F C 1.479 177.116 175.800 -0.272 0.000 1.089 73 F CA 1.357 59.093 58.000 -0.440 0.000 1.282 73 F CB 0.145 38.708 39.000 -0.729 0.000 1.010 73 F HN -0.100 nan 8.300 nan 0.000 0.485 74 L N -0.396 120.782 121.223 -0.075 0.000 2.700 74 L HA 0.115 4.465 4.340 0.016 0.000 0.234 74 L C 2.008 178.815 176.870 -0.105 0.000 1.156 74 L CA 0.488 55.275 54.840 -0.089 0.000 0.946 74 L CB -0.401 41.647 42.059 -0.019 0.000 1.216 74 L HN 0.133 nan 8.230 nan 0.000 0.493 75 S N -0.754 114.893 115.700 -0.088 0.000 2.461 75 S HA 0.077 4.557 4.470 0.016 0.000 0.228 75 S C 1.628 176.191 174.600 -0.061 0.000 1.005 75 S CA 0.845 59.008 58.200 -0.062 0.000 0.942 75 S CB 0.335 63.518 63.200 -0.028 0.000 0.776 75 S HN 0.512 nan 8.310 nan 0.000 0.514 76 G N 0.477 109.242 108.800 -0.059 0.000 2.255 76 G HA2 -0.162 3.808 3.960 0.016 0.000 0.196 76 G HA3 -0.162 3.808 3.960 0.016 0.000 0.196 76 G C -0.178 174.808 174.900 0.144 0.000 0.998 76 G CA -0.070 45.042 45.100 0.021 0.000 0.656 76 G HN 0.588 nan 8.290 nan 0.000 0.490 77 E N 0.675 120.899 120.200 0.039 0.000 2.342 77 E HA 0.448 4.808 4.350 0.016 0.000 0.257 77 E C -0.965 175.634 176.600 -0.002 0.000 1.150 77 E CA -0.757 55.659 56.400 0.025 0.000 0.926 77 E CB 0.690 30.399 29.700 0.015 0.000 1.074 77 E HN 0.082 nan 8.360 nan 0.000 0.449 78 D N 0.921 121.312 120.400 -0.015 0.000 2.339 78 D HA 0.051 4.701 4.640 0.016 0.000 0.256 78 D C -0.637 175.658 176.300 -0.008 0.000 1.214 78 D CA 0.152 54.137 54.000 -0.025 0.000 0.877 78 D CB -0.006 40.775 40.800 -0.033 0.000 1.111 78 D HN 0.260 nan 8.370 nan 0.000 0.478 79 Y N 0.000 120.204 120.300 -0.160 0.000 0.000 79 Y HA 0.000 4.561 4.550 0.018 0.000 0.000 79 Y CA 0.000 58.017 58.100 -0.138 0.000 0.000 79 Y CB 0.000 38.283 38.460 -0.295 0.000 0.000 79 Y HN 0.000 nan 8.280 nan 0.000 0.000