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 3hp3_1_A DATA FIRST_RESID 4 DATA SEQUENCE SLSYRcPcRF FESHVARANV KHLKILNTPN cALQIVARLK NNNRQVcIDP DATA SEQUENCE KLKWIQEYLE KALN 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.633 174.600 0.055 0.000 1.055 4 S CA 0.000 58.246 58.200 0.076 0.000 1.107 4 S CB 0.000 63.294 63.200 0.156 0.000 0.593 5 L N -1.038 120.206 121.223 0.036 0.000 2.351 5 L HA -0.286 4.064 4.340 0.015 0.000 0.457 5 L C 2.229 179.120 176.870 0.035 0.000 1.140 5 L CA 2.055 56.912 54.840 0.027 0.000 3.307 5 L CB -1.726 40.348 42.059 0.026 0.000 0.873 5 L HN 1.282 nan 8.230 nan 0.000 0.811 6 S N -1.017 114.719 115.700 0.061 0.000 2.388 6 S HA -0.042 4.437 4.470 0.015 0.000 0.223 6 S C 0.403 175.073 174.600 0.115 0.000 1.034 6 S CA 0.776 59.021 58.200 0.076 0.000 0.963 6 S CB -0.108 63.138 63.200 0.076 0.000 0.827 6 S HN 0.381 nan 8.310 nan 0.000 0.481 7 Y N 4.408 124.710 120.300 0.004 0.000 2.342 7 Y HA 0.641 5.199 4.550 0.014 0.000 0.334 7 Y C -0.025 175.878 175.900 0.006 0.000 1.067 7 Y CA -1.314 56.789 58.100 0.005 0.000 1.128 7 Y CB 0.978 39.441 38.460 0.005 0.000 1.200 7 Y HN 0.422 nan 8.280 nan 0.000 0.464 8 R N 3.908 123.951 120.500 -0.762 0.000 2.764 8 R HA 0.595 4.944 4.340 0.015 0.000 0.270 8 R C -1.626 174.226 176.300 -0.747 0.000 1.014 8 R CA -0.774 54.952 56.100 -0.623 0.000 0.904 8 R CB 0.362 30.504 30.300 -0.264 0.000 1.236 8 R HN 0.693 nan 8.270 nan 0.000 0.466 9 c N 2.467 120.811 118.600 -0.427 0.000 2.637 9 c HA 0.213 4.792 4.570 0.015 0.000 0.418 9 c C -0.670 173.329 174.090 -0.152 0.000 1.319 9 c CA -0.974 55.212 56.329 -0.239 0.000 1.949 9 c CB 0.572 43.022 42.510 -0.101 0.000 2.639 9 c HN 0.628 nan 8.230 nan 0.000 0.594 10 P HA -0.018 nan 4.420 nan 0.000 0.223 10 P C -0.002 177.272 177.300 -0.044 0.000 1.151 10 P CA 0.854 63.923 63.100 -0.051 0.000 0.787 10 P CB -0.006 31.689 31.700 -0.008 0.000 0.788 11 c N 1.181 119.772 118.600 -0.015 0.000 2.255 11 c HA 0.344 4.923 4.570 0.015 0.000 0.326 11 c C 2.097 176.131 174.090 -0.094 0.000 1.258 11 c CA -0.599 55.720 56.329 -0.017 0.000 1.676 11 c CB 0.201 42.830 42.510 0.197 0.000 2.314 11 c HN 0.222 nan 8.230 nan 0.000 0.509 12 R N 1.480 121.882 120.500 -0.164 0.000 2.090 12 R HA 0.096 4.446 4.340 0.015 0.000 0.228 12 R C 0.141 176.440 176.300 -0.002 0.000 1.110 12 R CA 1.317 57.371 56.100 -0.077 0.000 0.973 12 R CB 0.177 30.474 30.300 -0.004 0.000 0.869 12 R HN 0.842 nan 8.270 nan 0.000 0.440 13 F N -3.942 115.930 119.950 -0.130 0.000 2.877 13 F HA 0.455 4.992 4.527 0.017 0.000 0.319 13 F C -1.317 174.436 175.800 -0.078 0.000 1.174 13 F CA -1.895 55.957 58.000 -0.247 0.000 0.903 13 F CB 0.800 39.722 39.000 -0.130 0.000 1.357 13 F HN -0.360 nan 8.300 nan 0.000 0.472 14 F N 0.755 120.865 119.950 0.267 0.000 2.469 14 F HA 0.487 5.026 4.527 0.020 0.000 0.332 14 F C -0.138 175.808 175.800 0.244 0.000 1.103 14 F CA -0.977 57.095 58.000 0.120 0.000 0.979 14 F CB 1.936 40.974 39.000 0.063 0.000 1.137 14 F HN 0.364 nan 8.300 nan 0.000 0.463 15 E N 0.683 121.094 120.200 0.352 0.000 2.216 15 E HA 0.196 4.555 4.350 0.015 0.000 0.279 15 E C -0.093 176.638 176.600 0.218 0.000 0.997 15 E CA -0.264 56.323 56.400 0.312 0.000 0.817 15 E CB 1.660 31.507 29.700 0.245 0.000 1.096 15 E HN 0.658 nan 8.360 nan 0.000 0.393 16 S N 1.338 117.161 115.700 0.205 0.000 2.603 16 S HA 0.058 4.538 4.470 0.015 0.000 0.232 16 S C 0.590 175.175 174.600 -0.025 0.000 1.016 16 S CA -0.350 57.898 58.200 0.079 0.000 0.976 16 S CB 0.175 63.391 63.200 0.027 0.000 0.921 16 S HN 0.523 nan 8.310 nan 0.000 0.516 17 H N 1.446 120.592 119.070 0.126 0.000 2.539 17 H HA 0.461 5.026 4.556 0.016 0.000 0.293 17 H C -0.812 174.580 175.328 0.107 0.000 1.156 17 H CA -0.013 56.099 56.048 0.106 0.000 1.012 17 H CB 0.618 30.427 29.762 0.078 0.000 1.600 17 H HN 0.212 nan 8.280 nan 0.000 0.538 18 V N 1.307 121.341 119.914 0.200 0.000 2.398 18 V HA 0.484 4.613 4.120 0.015 0.000 0.286 18 V C 0.469 176.668 176.094 0.174 0.000 1.026 18 V CA -0.896 61.513 62.300 0.182 0.000 0.868 18 V CB 1.426 33.374 31.823 0.209 0.000 0.982 18 V HN 0.424 nan 8.190 nan 0.000 0.443 19 A N 4.388 127.189 122.820 -0.031 0.000 2.303 19 A HA 0.537 4.867 4.320 0.015 0.000 0.317 19 A C 1.334 178.528 177.584 -0.650 0.000 1.149 19 A CA -0.484 51.364 52.037 -0.315 0.000 0.822 19 A CB 0.551 19.420 19.000 -0.218 0.000 1.131 19 A HN 0.934 nan 8.150 nan 0.000 0.493 20 R N 1.666 121.281 120.500 -1.475 0.000 2.140 20 R HA -0.245 4.105 4.340 0.015 0.000 0.250 20 R C 1.697 177.594 176.300 -0.672 0.000 1.150 20 R CA 2.236 57.345 56.100 -1.651 0.000 0.966 20 R CB -0.471 28.905 30.300 -1.540 0.000 0.869 20 R HN 0.820 nan 8.270 nan 0.000 0.445 21 A N 0.392 122.946 122.820 -0.443 0.000 2.178 21 A HA -0.138 4.191 4.320 0.015 0.000 0.218 21 A C 1.667 179.150 177.584 -0.168 0.000 1.157 21 A CA 1.536 53.431 52.037 -0.237 0.000 0.689 21 A CB -0.425 18.472 19.000 -0.172 0.000 0.787 21 A HN 0.463 nan 8.150 nan 0.000 0.465 22 N N -0.714 117.876 118.700 -0.183 0.000 2.356 22 N HA 0.025 4.775 4.740 0.015 0.000 0.178 22 N C 0.281 175.755 175.510 -0.060 0.000 1.075 22 N CA 0.823 53.816 53.050 -0.094 0.000 0.889 22 N CB 0.436 38.882 38.487 -0.067 0.000 0.999 22 N HN 0.332 nan 8.380 nan 0.000 0.464 23 V N -0.894 118.968 119.914 -0.086 0.000 2.427 23 V HA 0.441 4.571 4.120 0.015 0.000 0.286 23 V C 1.010 177.100 176.094 -0.006 0.000 1.034 23 V CA -0.598 61.693 62.300 -0.015 0.000 0.893 23 V CB 1.931 33.785 31.823 0.052 0.000 0.982 23 V HN -0.058 nan 8.190 nan 0.000 0.452 24 K N 2.528 122.950 120.400 0.037 0.000 2.242 24 K HA 0.174 4.503 4.320 0.015 0.000 0.200 24 K C 0.466 177.147 176.600 0.135 0.000 1.050 24 K CA 0.330 56.655 56.287 0.063 0.000 0.981 24 K CB 0.169 32.705 32.500 0.060 0.000 0.795 24 K HN 0.950 nan 8.250 nan 0.000 0.477 25 H N -0.789 118.288 119.070 0.012 0.000 3.046 25 H HA 0.325 4.885 4.556 0.006 0.000 0.361 25 H C -1.829 173.506 175.328 0.012 0.000 1.235 25 H CA -0.657 55.402 56.048 0.018 0.000 1.146 25 H CB 1.285 31.056 29.762 0.016 0.000 1.859 25 H HN -0.050 nan 8.280 nan 0.000 0.548 26 L N 3.223 124.156 121.223 -0.482 0.000 2.381 26 L HA 0.485 4.834 4.340 0.015 0.000 0.268 26 L C -0.701 175.974 176.870 -0.325 0.000 0.997 26 L CA -0.616 54.058 54.840 -0.277 0.000 0.818 26 L CB 2.329 44.252 42.059 -0.228 0.000 1.310 26 L HN 0.451 nan 8.230 nan 0.000 0.416 27 K N 2.607 122.952 120.400 -0.091 0.000 2.501 27 K HA 0.586 4.916 4.320 0.015 0.000 0.252 27 K C -1.494 175.092 176.600 -0.024 0.000 0.934 27 K CA -0.414 55.870 56.287 -0.005 0.000 0.797 27 K CB 1.964 34.547 32.500 0.139 0.000 1.270 27 K HN 0.449 nan 8.250 nan 0.000 0.431 28 I N 4.934 125.493 120.570 -0.019 0.000 2.297 28 I HA 0.172 4.351 4.170 0.015 0.000 0.291 28 I C -0.611 175.505 176.117 -0.001 0.000 1.033 28 I CA -0.895 60.388 61.300 -0.028 0.000 1.253 28 I CB 0.791 38.771 38.000 -0.034 0.000 1.396 28 I HN 0.377 nan 8.210 nan 0.000 0.476 29 L N 6.892 128.115 121.223 0.000 0.000 2.360 29 L HA 0.139 4.489 4.340 0.015 0.000 0.276 29 L C 0.469 177.356 176.870 0.028 0.000 1.121 29 L CA 0.342 55.196 54.840 0.023 0.000 0.845 29 L CB -0.008 42.069 42.059 0.029 0.000 1.143 29 L HN 0.454 nan 8.230 nan 0.000 0.452 30 N N 1.766 120.487 118.700 0.034 0.000 3.091 30 N HA 0.159 4.909 4.740 0.015 0.000 0.255 30 N C -0.870 174.672 175.510 0.053 0.000 1.204 30 N CA -0.254 52.818 53.050 0.036 0.000 0.990 30 N CB 0.272 38.772 38.487 0.023 0.000 1.260 30 N HN 0.651 nan 8.380 nan 0.000 0.502 31 T N 0.002 114.607 114.554 0.084 0.000 2.795 31 T HA 0.595 4.955 4.350 0.015 0.000 0.282 31 T C -2.556 172.232 174.700 0.146 0.000 0.980 31 T CA -1.956 60.231 62.100 0.144 0.000 1.012 31 T CB 1.586 70.589 68.868 0.225 0.000 0.936 31 T HN 0.093 nan 8.240 nan 0.000 0.457 32 P HA 0.282 nan 4.420 nan 0.000 0.272 32 P C 0.177 177.574 177.300 0.163 0.000 1.223 32 P CA -0.177 62.962 63.100 0.065 0.000 0.784 32 P CB 0.031 31.694 31.700 -0.061 0.000 0.923 33 N N -2.204 116.561 118.700 0.109 0.000 2.713 33 N HA -0.168 4.581 4.740 0.015 0.000 0.251 33 N C -0.893 174.689 175.510 0.120 0.000 1.117 33 N CA 0.250 53.371 53.050 0.117 0.000 0.770 33 N CB -1.552 37.024 38.487 0.149 0.000 1.137 33 N HN 0.352 nan 8.380 nan 0.000 0.566 34 c N 0.319 118.989 118.600 0.117 0.000 2.507 34 c HA 0.793 5.372 4.570 0.015 0.000 0.319 34 c C 1.167 175.311 174.090 0.090 0.000 1.208 34 c CA -0.744 55.644 56.329 0.098 0.000 1.619 34 c CB 1.109 43.684 42.510 0.108 0.000 2.230 34 c HN 0.457 nan 8.230 nan 0.000 0.492 35 A N 2.706 125.585 122.820 0.098 0.000 2.409 35 A HA 0.382 4.712 4.320 0.015 0.000 0.246 35 A C 0.346 177.997 177.584 0.113 0.000 1.099 35 A CA -0.131 51.973 52.037 0.111 0.000 0.789 35 A CB 0.066 19.156 19.000 0.150 0.000 1.053 35 A HN 0.996 nan 8.150 nan 0.000 0.503 36 L N 0.077 121.344 121.223 0.072 0.000 2.593 36 L HA 0.041 4.391 4.340 0.015 0.000 0.287 36 L C -0.305 176.549 176.870 -0.025 0.000 1.243 36 L CA 1.304 56.150 54.840 0.009 0.000 0.890 36 L CB -0.066 41.973 42.059 -0.033 0.000 1.134 36 L HN 0.806 nan 8.230 nan 0.000 0.502 37 Q N 5.493 125.257 119.800 -0.061 0.000 2.274 37 Q HA 0.518 4.868 4.340 0.015 0.000 0.268 37 Q C -1.045 174.865 176.000 -0.150 0.000 1.015 37 Q CA -0.502 55.234 55.803 -0.112 0.000 0.775 37 Q CB 2.603 31.361 28.738 0.033 0.000 1.256 37 Q HN 0.529 nan 8.270 nan 0.000 0.442 38 I N 2.657 123.070 120.570 -0.263 0.000 2.354 38 I HA 0.460 4.639 4.170 0.015 0.000 0.292 38 I C -0.256 175.771 176.117 -0.151 0.000 0.989 38 I CA -0.897 60.283 61.300 -0.199 0.000 1.188 38 I CB 1.383 39.229 38.000 -0.257 0.000 1.342 38 I HN 0.302 nan 8.210 nan 0.000 0.457 39 V N 5.149 125.017 119.914 -0.077 0.000 2.459 39 V HA 0.739 4.868 4.120 0.015 0.000 0.295 39 V C 0.247 176.338 176.094 -0.005 0.000 1.029 39 V CA -0.523 61.758 62.300 -0.031 0.000 0.874 39 V CB 1.847 33.670 31.823 0.001 0.000 0.985 39 V HN 0.914 nan 8.190 nan 0.000 0.438 40 A N 4.772 127.598 122.820 0.010 0.000 2.365 40 A HA 0.853 5.182 4.320 0.015 0.000 0.318 40 A C -0.446 177.174 177.584 0.060 0.000 1.091 40 A CA -0.803 51.259 52.037 0.041 0.000 0.763 40 A CB 1.213 20.243 19.000 0.051 0.000 1.248 40 A HN 0.820 nan 8.150 nan 0.000 0.442 41 R N 2.123 122.676 120.500 0.088 0.000 2.312 41 R HA 0.664 5.013 4.340 0.015 0.000 0.311 41 R C -0.893 175.440 176.300 0.055 0.000 1.004 41 R CA -0.297 55.844 56.100 0.068 0.000 0.902 41 R CB 0.563 30.908 30.300 0.076 0.000 1.073 41 R HN 0.769 nan 8.270 nan 0.000 0.457 42 L N 2.699 123.945 121.223 0.037 0.000 2.397 42 L HA 0.590 4.939 4.340 0.015 0.000 0.266 42 L C 0.026 176.905 176.870 0.016 0.000 1.040 42 L CA -0.967 53.889 54.840 0.028 0.000 0.800 42 L CB 1.331 43.408 42.059 0.029 0.000 1.324 42 L HN 0.563 nan 8.230 nan 0.000 0.469 43 K N -0.193 120.212 120.400 0.008 0.000 2.444 43 K HA 0.447 4.776 4.320 0.015 0.000 0.252 43 K C 0.240 176.842 176.600 0.003 0.000 0.993 43 K CA 0.358 56.646 56.287 0.002 0.000 0.847 43 K CB 1.464 33.959 32.500 -0.008 0.000 1.340 43 K HN 0.737 nan 8.250 nan 0.000 0.446 44 N N -1.099 117.601 118.700 0.002 0.000 2.366 44 N HA -0.370 4.379 4.740 0.015 0.000 0.211 44 N C 0.949 176.464 175.510 0.008 0.000 1.174 44 N CA 2.821 55.874 53.050 0.004 0.000 2.731 44 N CB -2.032 36.458 38.487 0.005 0.000 0.831 44 N HN 0.767 nan 8.380 nan 0.000 0.452 45 N N -0.604 118.103 118.700 0.012 0.000 2.564 45 N HA 0.285 5.034 4.740 0.015 0.000 0.202 45 N C 0.703 176.220 175.510 0.012 0.000 1.052 45 N CA 1.672 54.730 53.050 0.014 0.000 0.872 45 N CB 0.264 38.763 38.487 0.020 0.000 1.303 45 N HN 1.578 nan 8.380 nan 0.000 0.440 46 N N -1.279 117.428 118.700 0.013 0.000 2.925 46 N HA -0.194 4.556 4.740 0.015 0.000 0.244 46 N C 0.566 176.084 175.510 0.012 0.000 1.000 46 N CA 0.806 53.863 53.050 0.011 0.000 0.895 46 N CB -1.695 36.796 38.487 0.007 0.000 1.119 46 N HN 0.960 nan 8.380 nan 0.000 0.569 47 R N 0.823 121.332 120.500 0.015 0.000 2.611 47 R HA 0.520 4.869 4.340 0.015 0.000 0.243 47 R C 0.457 176.766 176.300 0.015 0.000 1.260 47 R CA 0.811 56.919 56.100 0.013 0.000 1.095 47 R CB -0.135 30.173 30.300 0.013 0.000 1.259 47 R HN 0.375 nan 8.270 nan 0.000 0.575 48 Q N -0.327 119.479 119.800 0.009 0.000 2.316 48 Q HA 0.557 4.906 4.340 0.015 0.000 0.264 48 Q C -1.058 174.940 176.000 -0.003 0.000 0.987 48 Q CA -0.375 55.434 55.803 0.009 0.000 0.852 48 Q CB 2.062 30.802 28.738 0.004 0.000 1.287 48 Q HN 0.807 nan 8.270 nan 0.000 0.448 49 V N -0.234 119.681 119.914 0.002 0.000 2.876 49 V HA 0.674 4.804 4.120 0.015 0.000 0.312 49 V C -0.696 175.386 176.094 -0.020 0.000 1.085 49 V CA -1.122 61.169 62.300 -0.014 0.000 0.945 49 V CB 1.710 33.544 31.823 0.019 0.000 1.017 49 V HN 0.865 nan 8.190 nan 0.000 0.428 50 c N 5.153 123.730 118.600 -0.039 0.000 2.394 50 c HA 0.654 5.233 4.570 0.015 0.000 0.362 50 c C 0.472 174.570 174.090 0.014 0.000 1.268 50 c CA -0.530 55.796 56.329 -0.005 0.000 1.828 50 c CB -1.246 41.321 42.510 0.096 0.000 2.442 50 c HN 0.810 nan 8.230 nan 0.000 0.549 51 I N 0.675 121.193 120.570 -0.086 0.000 2.428 51 I HA 0.365 4.544 4.170 0.015 0.000 0.296 51 I C 0.257 176.234 176.117 -0.232 0.000 0.985 51 I CA -0.226 61.023 61.300 -0.084 0.000 1.260 51 I CB 0.389 38.328 38.000 -0.102 0.000 1.389 51 I HN 0.379 nan 8.210 nan 0.000 0.484 52 D N 6.494 126.851 120.400 -0.071 0.000 2.451 52 D HA 0.057 4.706 4.640 0.015 0.000 0.254 52 D C -1.626 174.523 176.300 -0.252 0.000 1.204 52 D CA -1.447 52.500 54.000 -0.089 0.000 0.896 52 D CB 1.336 42.169 40.800 0.055 0.000 1.136 52 D HN 0.360 nan 8.370 nan 0.000 0.499 53 P HA -0.065 nan 4.420 nan 0.000 0.223 53 P C 0.770 177.941 177.300 -0.215 0.000 1.151 53 P CA 0.996 63.914 63.100 -0.304 0.000 0.787 53 P CB 0.273 31.802 31.700 -0.284 0.000 0.788 54 K N -0.889 119.430 120.400 -0.135 0.000 2.486 54 K HA 0.051 4.380 4.320 0.015 0.000 0.194 54 K C 0.574 177.109 176.600 -0.107 0.000 1.033 54 K CA -0.044 56.190 56.287 -0.088 0.000 1.004 54 K CB -0.379 32.105 32.500 -0.027 0.000 0.798 54 K HN 0.210 nan 8.250 nan 0.000 0.495 55 L N 1.963 123.087 121.223 -0.164 0.000 2.615 55 L HA -0.129 4.220 4.340 0.015 0.000 0.284 55 L C 1.599 178.359 176.870 -0.185 0.000 1.237 55 L CA -0.189 54.544 54.840 -0.179 0.000 0.905 55 L CB 0.258 42.124 42.059 -0.321 0.000 1.149 55 L HN -0.011 nan 8.230 nan 0.000 0.499 56 K N 4.466 124.837 120.400 -0.048 0.000 2.063 56 K HA -0.195 4.134 4.320 0.015 0.000 0.208 56 K C 1.746 178.368 176.600 0.036 0.000 1.048 56 K CA 1.849 58.138 56.287 0.002 0.000 0.928 56 K CB -0.155 32.378 32.500 0.055 0.000 0.713 56 K HN 0.793 nan 8.250 nan 0.000 0.442 57 W N -0.107 121.191 121.300 -0.003 0.000 2.402 57 W HA -0.107 4.559 4.660 0.011 0.000 0.286 57 W C 1.145 177.683 176.519 0.033 0.000 1.221 57 W CA 0.330 57.685 57.345 0.016 0.000 1.257 57 W CB -0.436 29.023 29.460 -0.003 0.000 1.120 57 W HN -0.096 nan 8.180 nan 0.000 0.551 58 I N 1.703 121.726 120.570 -0.913 0.000 2.315 58 I HA -0.252 3.928 4.170 0.015 0.000 0.248 58 I C 2.843 178.782 176.117 -0.297 0.000 1.117 58 I CA 1.487 62.275 61.300 -0.854 0.000 1.404 58 I CB -1.269 36.179 38.000 -0.920 0.000 1.071 58 I HN 0.176 nan 8.210 nan 0.000 0.419 59 Q N 0.933 120.609 119.800 -0.206 0.000 2.002 59 Q HA -0.269 4.080 4.340 0.015 0.000 0.204 59 Q C 2.068 178.055 176.000 -0.021 0.000 0.988 59 Q CA 2.050 57.797 55.803 -0.094 0.000 0.843 59 Q CB 0.060 28.756 28.738 -0.069 0.000 0.908 59 Q HN 0.380 nan 8.270 nan 0.000 0.420 60 E N -0.468 119.748 120.200 0.027 0.000 2.130 60 E HA -0.213 4.147 4.350 0.015 0.000 0.196 60 E C 1.654 178.303 176.600 0.083 0.000 0.998 60 E CA 1.434 57.872 56.400 0.063 0.000 0.806 60 E CB -0.322 29.441 29.700 0.105 0.000 0.738 60 E HN 0.414 nan 8.360 nan 0.000 0.459 61 Y N 0.355 120.657 120.300 0.003 0.000 2.114 61 Y HA -0.188 4.368 4.550 0.010 0.000 0.284 61 Y C 1.909 177.786 175.900 -0.038 0.000 1.143 61 Y CA 1.602 59.709 58.100 0.011 0.000 1.135 61 Y CB -0.112 38.364 38.460 0.026 0.000 0.980 61 Y HN 0.007 nan 8.280 nan 0.000 0.499 62 L N -0.214 121.068 121.223 0.097 0.000 2.191 62 L HA -0.193 4.157 4.340 0.015 0.000 0.212 62 L C 2.270 179.124 176.870 -0.026 0.000 1.103 62 L CA 1.258 56.105 54.840 0.013 0.000 0.769 62 L CB -0.359 41.683 42.059 -0.029 0.000 0.908 62 L HN 0.330 nan 8.230 nan 0.000 0.438 63 E N 0.084 120.270 120.200 -0.024 0.000 2.158 63 E HA -0.126 4.233 4.350 0.015 0.000 0.191 63 E C 1.329 177.903 176.600 -0.044 0.000 0.982 63 E CA 0.446 56.828 56.400 -0.029 0.000 0.823 63 E CB 0.190 29.879 29.700 -0.018 0.000 0.766 63 E HN 0.377 nan 8.360 nan 0.000 0.468 64 K N 0.560 120.920 120.400 -0.067 0.000 2.668 64 K HA 0.045 4.374 4.320 0.015 0.000 0.204 64 K C 0.600 177.138 176.600 -0.104 0.000 1.016 64 K CA -0.053 56.178 56.287 -0.093 0.000 1.131 64 K CB 0.183 32.603 32.500 -0.134 0.000 0.891 64 K HN -0.042 nan 8.250 nan 0.000 0.499 65 A N 1.259 124.033 122.820 -0.077 0.000 2.708 65 A HA 0.305 4.634 4.320 0.015 0.000 0.293 65 A C 0.146 177.704 177.584 -0.043 0.000 1.303 65 A CA -0.375 51.625 52.037 -0.063 0.000 0.949 65 A CB -0.500 18.469 19.000 -0.052 0.000 1.121 65 A HN 0.465 nan 8.150 nan 0.000 0.542 66 L N -2.493 118.706 121.223 -0.040 0.000 1.190 66 L HA -0.104 4.245 4.340 0.015 0.000 0.354 66 L C -1.387 175.469 176.870 -0.024 0.000 0.942 66 L 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