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 1nan_1_P DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.150 176.117 0.055 0.000 1.063 1 I CA 0.000 61.308 61.300 0.013 0.000 1.566 1 I CB 0.000 37.980 38.000 -0.034 0.000 1.214 2 Q N 2.858 122.720 119.800 0.104 0.000 2.394 2 Q HA 0.398 4.698 4.340 -0.067 0.000 0.248 2 Q C -0.130 175.994 176.000 0.207 0.000 0.992 2 Q CA -0.005 55.914 55.803 0.194 0.000 0.888 2 Q CB 1.838 30.680 28.738 0.173 0.000 1.257 2 Q HN 0.277 nan 8.270 nan 0.000 0.462 3 K N 1.595 122.178 120.400 0.305 0.000 2.397 3 K HA 0.339 4.619 4.320 -0.067 0.000 0.253 3 K C -0.729 176.012 176.600 0.235 0.000 0.932 3 K CA -0.539 55.889 56.287 0.236 0.000 0.795 3 K CB 1.968 34.603 32.500 0.225 0.000 1.159 3 K HN 0.466 nan 8.250 nan 0.000 0.424 4 T N 5.262 119.913 114.554 0.161 0.000 2.834 4 T HA 0.148 4.458 4.350 -0.067 0.000 0.298 4 T C -2.214 172.529 174.700 0.071 0.000 0.966 4 T CA -1.040 61.129 62.100 0.115 0.000 1.141 4 T CB 0.464 69.388 68.868 0.093 0.000 0.905 4 T HN 0.295 nan 8.240 nan 0.000 0.535 5 P HA 0.103 nan 4.420 nan 0.000 0.268 5 P C -0.552 176.762 177.300 0.023 0.000 1.205 5 P CA -0.399 62.708 63.100 0.012 0.000 0.771 5 P CB 0.648 32.223 31.700 -0.209 0.000 0.858 6 Q N 2.045 121.871 119.800 0.044 0.000 2.226 6 Q HA 0.632 4.932 4.340 -0.067 0.000 0.256 6 Q C -0.080 175.929 176.000 0.014 0.000 0.962 6 Q CA -0.639 55.180 55.803 0.026 0.000 0.887 6 Q CB 1.888 30.639 28.738 0.022 0.000 1.282 6 Q HN 0.464 nan 8.270 nan 0.000 0.449 7 I N 1.238 121.830 120.570 0.037 0.000 2.607 7 I HA 0.267 4.397 4.170 -0.067 0.000 0.290 7 I C -0.650 175.544 176.117 0.128 0.000 1.129 7 I CA -0.546 60.791 61.300 0.062 0.000 1.042 7 I CB 2.189 40.211 38.000 0.037 0.000 1.242 7 I HN 0.325 nan 8.210 nan 0.000 0.421 8 Q N 4.901 124.836 119.800 0.224 0.000 2.365 8 Q HA 0.738 5.038 4.340 -0.067 0.000 0.269 8 Q C -1.355 174.876 176.000 0.386 0.000 1.061 8 Q CA -0.998 54.995 55.803 0.318 0.000 0.816 8 Q CB 3.601 32.543 28.738 0.341 0.000 1.325 8 Q HN 0.371 nan 8.270 nan 0.000 0.446 9 V N 2.780 122.905 119.914 0.351 0.000 2.540 9 V HA 0.679 4.759 4.120 -0.067 0.000 0.302 9 V C -1.092 175.246 176.094 0.407 0.000 1.035 9 V CA -0.729 61.694 62.300 0.204 0.000 0.873 9 V CB 0.656 32.568 31.823 0.147 0.000 0.992 9 V HN 0.804 nan 8.190 nan 0.000 0.428 10 Y N 1.400 121.730 120.300 0.050 0.000 2.687 10 Y HA 0.666 5.180 4.550 -0.061 0.000 0.338 10 Y C -0.402 175.450 175.900 -0.079 0.000 1.189 10 Y CA -1.035 57.160 58.100 0.158 0.000 1.097 10 Y CB 0.692 39.246 38.460 0.156 0.000 1.342 10 Y HN 0.604 nan 8.280 nan 0.000 0.461 11 S N 1.506 117.271 115.700 0.108 0.000 2.672 11 S HA 0.436 4.866 4.470 -0.067 0.000 0.276 11 S C 0.841 175.488 174.600 0.078 0.000 1.207 11 S CA -0.363 57.822 58.200 -0.025 0.000 1.002 11 S CB 2.085 65.395 63.200 0.184 0.000 0.998 11 S HN 1.051 nan 8.310 nan 0.000 0.542 12 R N 0.418 120.882 120.500 -0.060 0.000 2.075 12 R HA -0.037 4.263 4.340 -0.067 0.000 0.232 12 R C 0.134 176.295 176.300 -0.233 0.000 1.126 12 R CA 1.155 57.143 56.100 -0.186 0.000 0.963 12 R CB -0.165 29.896 30.300 -0.398 0.000 0.858 12 R HN 0.769 nan 8.270 nan 0.000 0.435 13 H N -0.470 118.653 119.070 0.088 0.000 2.670 13 H HA 0.350 4.866 4.556 -0.066 0.000 0.361 13 H C -2.366 173.029 175.328 0.112 0.000 1.169 13 H CA -2.874 53.219 56.048 0.075 0.000 1.198 13 H CB 1.404 31.188 29.762 0.036 0.000 1.700 13 H HN 0.038 nan 8.280 nan 0.000 0.542 14 P HA 0.034 nan 4.420 nan 0.000 0.267 14 P C -2.388 175.024 177.300 0.186 0.000 1.209 14 P CA -0.892 62.320 63.100 0.187 0.000 0.763 14 P CB -0.188 31.589 31.700 0.128 0.000 0.816 15 P HA 0.203 nan 4.420 nan 0.000 0.276 15 P C -0.610 176.775 177.300 0.141 0.000 1.230 15 P CA 0.210 63.457 63.100 0.244 0.000 0.776 15 P CB 0.988 32.972 31.700 0.473 0.000 0.888 16 E N 1.774 122.020 120.200 0.076 0.000 2.290 16 E HA 0.229 4.539 4.350 -0.067 0.000 0.274 16 E C -0.587 176.027 176.600 0.023 0.000 0.889 16 E CA -0.829 55.598 56.400 0.045 0.000 0.760 16 E CB 1.156 30.867 29.700 0.020 0.000 1.206 16 E HN 0.349 nan 8.360 nan 0.000 0.419 17 N N 1.225 119.949 118.700 0.041 0.000 2.412 17 N HA 0.078 4.778 4.740 -0.067 0.000 0.258 17 N C 0.933 176.446 175.510 0.004 0.000 1.236 17 N CA 1.489 54.562 53.050 0.038 0.000 0.882 17 N CB 1.038 39.557 38.487 0.052 0.000 1.066 17 N HN 0.897 nan 8.380 nan 0.000 0.465 18 G N 1.156 109.948 108.800 -0.012 0.000 2.179 18 G HA2 -0.302 3.617 3.960 -0.067 0.000 0.260 18 G HA3 -0.302 3.617 3.960 -0.067 0.000 0.260 18 G C 0.188 175.057 174.900 -0.053 0.000 0.977 18 G CA 0.459 45.544 45.100 -0.024 0.000 0.641 18 G HN 0.647 nan 8.290 nan 0.000 0.533 19 K N 1.144 121.495 120.400 -0.082 0.000 2.339 19 K HA 0.558 4.837 4.320 -0.067 0.000 0.264 19 K C -2.587 173.917 176.600 -0.159 0.000 0.986 19 K CA -2.318 53.912 56.287 -0.096 0.000 0.866 19 K CB 1.710 34.166 32.500 -0.073 0.000 1.103 19 K HN -0.043 nan 8.250 nan 0.000 0.441 20 P HA -0.005 nan 4.420 nan 0.000 0.264 20 P C -1.000 176.206 177.300 -0.157 0.000 1.183 20 P CA 0.098 63.102 63.100 -0.162 0.000 0.763 20 P CB 0.520 32.171 31.700 -0.083 0.000 0.807 21 N N 2.060 120.628 118.700 -0.219 0.000 3.204 21 N HA 0.450 5.149 4.740 -0.067 0.000 0.285 21 N C -1.720 173.848 175.510 0.095 0.000 1.536 21 N CA -0.472 52.529 53.050 -0.082 0.000 0.832 21 N CB 1.383 39.712 38.487 -0.263 0.000 1.645 21 N HN 0.020 nan 8.380 nan 0.000 0.586 22 I N 2.099 122.785 120.570 0.194 0.000 2.433 22 I HA 0.390 4.520 4.170 -0.067 0.000 0.292 22 I C -0.463 175.671 176.117 0.028 0.000 1.001 22 I CA -0.671 60.715 61.300 0.145 0.000 1.119 22 I CB 1.363 39.373 38.000 0.016 0.000 1.289 22 I HN 0.429 nan 8.210 nan 0.000 0.438 23 L N 7.548 128.598 121.223 -0.289 0.000 2.295 23 L HA 0.511 4.811 4.340 -0.067 0.000 0.285 23 L C -0.467 176.077 176.870 -0.542 0.000 1.035 23 L CA 0.010 54.362 54.840 -0.813 0.000 0.806 23 L CB 0.882 41.941 42.059 -1.666 0.000 1.214 23 L HN 0.439 nan 8.230 nan 0.000 0.426 24 N N 3.165 121.473 118.700 -0.654 0.000 2.370 24 N HA 0.435 5.135 4.740 -0.067 0.000 0.303 24 N C -1.461 173.768 175.510 -0.469 0.000 1.103 24 N CA -0.332 52.360 53.050 -0.596 0.000 0.848 24 N CB 1.893 39.730 38.487 -1.083 0.000 1.235 24 N HN 0.639 nan 8.380 nan 0.000 0.496 25 c N 3.459 121.940 118.600 -0.200 0.000 2.356 25 c HA 0.414 4.944 4.570 -0.067 0.000 0.324 25 c C -1.148 173.026 174.090 0.139 0.000 1.167 25 c CA -0.722 55.583 56.329 -0.040 0.000 1.420 25 c CB -1.267 41.210 42.510 -0.054 0.000 2.036 25 c HN 0.641 nan 8.230 nan 0.000 0.435 26 Y N 5.906 126.277 120.300 0.119 0.000 2.353 26 Y HA 0.669 5.177 4.550 -0.071 0.000 0.340 26 Y C -0.553 175.457 175.900 0.184 0.000 0.972 26 Y CA -0.583 57.638 58.100 0.201 0.000 1.157 26 Y CB 1.135 39.792 38.460 0.329 0.000 1.157 26 Y HN 0.523 nan 8.280 nan 0.000 0.495 27 V N 6.497 126.408 119.914 -0.005 0.000 2.495 27 V HA 0.674 4.753 4.120 -0.067 0.000 0.298 27 V C -0.105 176.009 176.094 0.032 0.000 1.031 27 V CA -0.327 61.966 62.300 -0.011 0.000 0.871 27 V CB 1.689 33.504 31.823 -0.014 0.000 0.988 27 V HN 0.893 nan 8.190 nan 0.000 0.432 28 T N 0.627 115.213 114.554 0.054 0.000 2.778 28 T HA 0.489 4.799 4.350 -0.067 0.000 0.293 28 T C -0.366 174.435 174.700 0.168 0.000 1.144 28 T CA -0.653 61.467 62.100 0.032 0.000 1.010 28 T CB 1.710 70.436 68.868 -0.236 0.000 1.325 28 T HN 0.355 nan 8.240 nan 0.000 0.515 29 Q N -0.180 119.653 119.800 0.055 0.000 2.457 29 Q HA -0.153 4.147 4.340 -0.067 0.000 0.283 29 Q C -0.617 175.477 176.000 0.155 0.000 1.234 29 Q CA 0.796 56.642 55.803 0.072 0.000 0.877 29 Q CB -2.177 26.595 28.738 0.057 0.000 1.250 29 Q HN 0.763 nan 8.270 nan 0.000 0.481 30 F N -2.218 117.780 119.950 0.080 0.000 2.561 30 F HA 0.866 5.368 4.527 -0.041 0.000 0.321 30 F C -0.252 175.715 175.800 0.279 0.000 1.065 30 F CA -1.101 56.911 58.000 0.021 0.000 0.934 30 F CB 1.916 40.724 39.000 -0.319 0.000 1.215 30 F HN 0.035 nan 8.300 nan 0.000 0.471 31 H N 1.949 121.270 119.070 0.418 0.000 3.123 31 H HA 0.338 4.855 4.556 -0.065 0.000 0.346 31 H C -3.158 172.466 175.328 0.494 0.000 1.138 31 H CA -1.476 54.837 56.048 0.441 0.000 1.273 31 H CB 3.189 33.134 29.762 0.305 0.000 1.926 31 H HN 0.523 nan 8.280 nan 0.000 0.524 32 P HA 0.142 nan 4.420 nan 0.000 0.277 32 P C -2.254 175.058 177.300 0.020 0.000 1.276 32 P CA -1.097 62.025 63.100 0.036 0.000 0.788 32 P CB 0.836 32.566 31.700 0.048 0.000 1.114 33 P HA -0.087 nan 4.420 nan 0.000 0.231 33 P C 0.709 178.004 177.300 -0.008 0.000 1.168 33 P CA 1.028 63.781 63.100 -0.578 0.000 0.779 33 P CB -0.249 30.613 31.700 -1.397 0.000 0.844 34 H N 0.804 119.831 119.070 -0.071 0.000 2.964 34 H HA 0.281 4.806 4.556 -0.052 0.000 0.328 34 H C -0.450 174.904 175.328 0.045 0.000 1.030 34 H CA 0.436 56.464 56.048 -0.033 0.000 1.445 34 H CB 0.180 29.898 29.762 -0.073 0.000 1.449 34 H HN 0.037 nan 8.280 nan 0.000 0.581 35 I N 4.303 124.535 120.570 -0.564 0.000 2.828 35 I HA 0.147 4.277 4.170 -0.067 0.000 0.295 35 I C -1.461 174.379 176.117 -0.462 0.000 1.459 35 I CA -0.548 60.499 61.300 -0.422 0.000 1.015 35 I CB 2.229 39.926 38.000 -0.504 0.000 1.345 35 I HN 0.632 nan 8.210 nan 0.000 0.449 36 E N 7.477 127.483 120.200 -0.323 0.000 2.176 36 E HA 0.572 4.881 4.350 -0.067 0.000 0.267 36 E C -1.313 175.185 176.600 -0.171 0.000 0.893 36 E CA -0.638 55.631 56.400 -0.219 0.000 0.761 36 E CB 2.583 32.192 29.700 -0.152 0.000 1.133 36 E HN 0.381 nan 8.360 nan 0.000 0.409 37 I N 2.493 122.977 120.570 -0.143 0.000 2.436 37 I HA 0.225 4.355 4.170 -0.067 0.000 0.289 37 I C -0.308 175.752 176.117 -0.094 0.000 1.010 37 I CA -0.623 60.605 61.300 -0.121 0.000 1.098 37 I CB 1.535 39.466 38.000 -0.115 0.000 1.266 37 I HN 0.331 nan 8.210 nan 0.000 0.434 38 Q N 6.092 125.840 119.800 -0.088 0.000 2.345 38 Q HA 0.684 4.984 4.340 -0.067 0.000 0.268 38 Q C -1.065 174.885 176.000 -0.083 0.000 1.054 38 Q CA -0.823 54.934 55.803 -0.077 0.000 0.835 38 Q CB 3.209 31.907 28.738 -0.066 0.000 1.339 38 Q HN 0.546 nan 8.270 nan 0.000 0.447 39 M N 2.485 122.039 119.600 -0.077 0.000 2.472 39 M HA 0.580 5.020 4.480 -0.067 0.000 0.331 39 M C -1.085 175.187 176.300 -0.047 0.000 1.170 39 M CA -0.632 54.623 55.300 -0.075 0.000 1.009 39 M CB 1.277 33.823 32.600 -0.091 0.000 1.672 39 M HN 0.402 nan 8.290 nan 0.000 0.453 40 L N 1.713 122.915 121.223 -0.035 0.000 2.422 40 L HA 0.600 4.900 4.340 -0.067 0.000 0.264 40 L C -0.750 176.100 176.870 -0.032 0.000 0.984 40 L CA -0.777 54.042 54.840 -0.035 0.000 0.819 40 L CB 2.220 44.239 42.059 -0.066 0.000 1.330 40 L HN 0.604 nan 8.230 nan 0.000 0.410 41 K N 2.613 122.961 120.400 -0.087 0.000 2.394 41 K HA 0.368 4.647 4.320 -0.067 0.000 0.260 41 K C -0.402 176.085 176.600 -0.188 0.000 0.967 41 K CA -0.440 55.670 56.287 -0.294 0.000 0.855 41 K CB 0.698 33.051 32.500 -0.246 0.000 1.101 41 K HN 0.661 nan 8.250 nan 0.000 0.433 42 N N 3.480 122.068 118.700 -0.187 0.000 2.714 42 N HA -0.221 4.479 4.740 -0.067 0.000 0.252 42 N C 0.568 176.067 175.510 -0.019 0.000 1.014 42 N CA 1.503 54.511 53.050 -0.070 0.000 0.735 42 N CB -1.391 37.053 38.487 -0.071 0.000 0.924 42 N HN 1.112 nan 8.380 nan 0.000 0.540 43 G N -1.722 107.079 108.800 0.001 0.000 2.212 43 G HA2 -0.382 3.538 3.960 -0.067 0.000 0.266 43 G HA3 -0.382 3.538 3.960 -0.067 0.000 0.266 43 G C 0.087 174.982 174.900 -0.008 0.000 0.978 43 G CA 1.015 46.124 45.100 0.015 0.000 0.632 43 G HN 0.535 nan 8.290 nan 0.000 0.537 44 K N 0.749 121.136 120.400 -0.022 0.000 2.159 44 K HA 0.512 4.792 4.320 -0.067 0.000 0.266 44 K C 0.507 177.094 176.600 -0.022 0.000 0.975 44 K CA -0.711 55.565 56.287 -0.019 0.000 0.865 44 K CB 1.354 33.844 32.500 -0.016 0.000 1.087 44 K HN 0.125 nan 8.250 nan 0.000 0.446 45 K N 2.762 123.150 120.400 -0.020 0.000 2.524 45 K HA 0.017 4.297 4.320 -0.067 0.000 0.279 45 K C -0.253 176.340 176.600 -0.012 0.000 0.993 45 K CA 0.266 56.540 56.287 -0.021 0.000 1.030 45 K CB 0.307 32.794 32.500 -0.022 0.000 0.891 45 K HN 0.506 nan 8.250 nan 0.000 0.488 46 I N 7.308 127.871 120.570 -0.011 0.000 2.371 46 I HA 0.058 4.188 4.170 -0.067 0.000 0.290 46 I C -0.936 175.172 176.117 -0.016 0.000 1.028 46 I CA -1.731 59.569 61.300 0.001 0.000 1.345 46 I CB 1.182 39.189 38.000 0.012 0.000 1.407 46 I HN 0.634 nan 8.210 nan 0.000 0.501 47 P HA -0.125 nan 4.420 nan 0.000 0.212 47 P C -0.268 177.014 177.300 -0.030 0.000 1.180 47 P CA 1.226 64.315 63.100 -0.018 0.000 0.902 47 P CB 0.024 31.718 31.700 -0.009 0.000 0.778 48 K N 0.916 121.297 120.400 -0.031 0.000 2.231 48 K HA 0.488 4.768 4.320 -0.067 0.000 0.275 48 K C -0.827 175.724 176.600 -0.082 0.000 1.105 48 K CA -0.557 55.700 56.287 -0.050 0.000 0.931 48 K CB 1.106 33.582 32.500 -0.040 0.000 1.296 48 K HN -0.164 nan 8.250 nan 0.000 0.446 49 V N 2.608 122.459 119.914 -0.104 0.000 2.448 49 V HA 0.178 4.258 4.120 -0.067 0.000 0.295 49 V C -0.299 175.673 176.094 -0.204 0.000 1.025 49 V CA -0.843 61.363 62.300 -0.156 0.000 0.859 49 V CB 1.526 33.276 31.823 -0.122 0.000 0.988 49 V HN 0.694 nan 8.190 nan 0.000 0.431 50 E N 3.828 123.804 120.200 -0.374 0.000 2.313 50 E HA 0.481 4.791 4.350 -0.067 0.000 0.272 50 E C -0.536 175.920 176.600 -0.240 0.000 1.038 50 E CA -0.279 55.900 56.400 -0.369 0.000 0.863 50 E CB 0.911 30.270 29.700 -0.568 0.000 1.060 50 E HN 0.421 nan 8.360 nan 0.000 0.402 51 M N 2.175 121.727 119.600 -0.079 0.000 2.294 51 M HA 0.244 4.684 4.480 -0.067 0.000 0.335 51 M C -0.000 176.346 176.300 0.078 0.000 1.079 51 M CA -0.640 54.668 55.300 0.014 0.000 0.982 51 M CB 1.314 33.916 32.600 0.004 0.000 1.651 51 M HN 0.628 nan 8.290 nan 0.000 0.437 52 S N 2.065 117.847 115.700 0.137 0.000 2.606 52 S HA 0.219 4.649 4.470 -0.067 0.000 0.257 52 S C -0.010 174.642 174.600 0.086 0.000 1.327 52 S CA -0.503 57.773 58.200 0.126 0.000 0.984 52 S CB 0.592 63.879 63.200 0.145 0.000 0.941 52 S HN 0.625 nan 8.310 nan 0.000 0.576 53 D N 0.734 121.174 120.400 0.066 0.000 2.399 53 D HA 0.101 4.701 4.640 -0.067 0.000 0.241 53 D C -0.026 176.294 176.300 0.032 0.000 1.133 53 D CA 0.343 54.370 54.000 0.044 0.000 0.890 53 D CB 0.469 41.287 40.800 0.030 0.000 1.201 53 D HN 0.579 nan 8.370 nan 0.000 0.432 54 M N 1.242 120.863 119.600 0.035 0.000 2.211 54 M HA 0.129 4.569 4.480 -0.067 0.000 0.356 54 M C -0.549 175.725 176.300 -0.043 0.000 1.216 54 M CA 0.206 55.521 55.300 0.025 0.000 1.134 54 M CB 0.519 33.179 32.600 0.099 0.000 1.564 54 M HN 0.195 nan 8.290 nan 0.000 0.463 55 S N 3.574 119.106 115.700 -0.280 0.000 2.667 55 S HA 0.815 5.245 4.470 -0.067 0.000 0.292 55 S C -1.156 173.188 174.600 -0.427 0.000 1.126 55 S CA -0.723 57.227 58.200 -0.417 0.000 0.881 55 S CB 1.706 64.515 63.200 -0.652 0.000 1.132 55 S HN 0.632 nan 8.310 nan 0.000 0.492 56 F N -0.179 119.571 119.950 -0.334 0.000 2.603 56 F HA 0.899 5.384 4.527 -0.070 0.000 0.317 56 F C -0.148 175.617 175.800 -0.057 0.000 1.066 56 F CA -0.957 56.830 58.000 -0.355 0.000 0.941 56 F CB 0.832 39.339 39.000 -0.822 0.000 1.291 56 F HN 0.608 nan 8.300 nan 0.000 0.472 57 S N 0.794 116.649 115.700 0.258 0.000 2.768 57 S HA 0.446 4.876 4.470 -0.067 0.000 0.300 57 S C 0.599 175.209 174.600 0.017 0.000 1.122 57 S CA -0.886 57.385 58.200 0.117 0.000 0.995 57 S CB 1.492 64.738 63.200 0.077 0.000 1.195 57 S HN 0.712 nan 8.310 nan 0.000 0.547 58 K N 0.911 121.229 120.400 -0.136 0.000 2.209 58 K HA -0.105 4.175 4.320 -0.067 0.000 0.204 58 K C 0.989 177.259 176.600 -0.551 0.000 1.048 58 K CA 1.502 57.595 56.287 -0.323 0.000 0.940 58 K CB -0.580 31.774 32.500 -0.245 0.000 0.729 58 K HN 0.837 nan 8.250 nan 0.000 0.451 59 D N -2.050 118.150 120.400 -0.333 0.000 2.336 59 D HA -0.136 4.464 4.640 -0.067 0.000 0.229 59 D C 0.256 176.443 176.300 -0.187 0.000 1.061 59 D CA 0.005 53.818 54.000 -0.313 0.000 0.875 59 D CB -0.338 40.395 40.800 -0.112 0.000 0.904 59 D HN 0.314 nan 8.370 nan 0.000 0.525 60 W N -0.184 121.103 121.300 -0.022 0.000 0.999 60 W HA -0.290 4.329 4.660 -0.070 0.000 0.229 60 W C 0.513 176.866 176.519 -0.276 0.000 0.956 60 W CA 0.392 57.623 57.345 -0.190 0.000 0.366 60 W CB -2.158 27.182 29.460 -0.199 0.000 1.957 60 W HN 0.181 nan 8.180 nan 0.000 1.176 61 S N 0.988 116.720 115.700 0.054 0.000 2.592 61 S HA 0.628 5.058 4.470 -0.067 0.000 0.271 61 S C -0.331 174.133 174.600 -0.228 0.000 1.326 61 S CA -0.545 57.657 58.200 0.003 0.000 1.024 61 S CB 0.930 64.165 63.200 0.058 0.000 0.921 61 S HN 0.068 nan 8.310 nan 0.000 0.527 62 F N 1.300 121.036 119.950 -0.355 0.000 2.378 62 F HA 0.626 5.115 4.527 -0.064 0.000 0.325 62 F C 0.167 175.597 175.800 -0.616 0.000 1.097 62 F CA -0.628 57.038 58.000 -0.557 0.000 1.079 62 F CB 1.033 39.499 39.000 -0.891 0.000 1.240 62 F HN 0.783 nan 8.300 nan 0.000 0.519 63 Y N 0.190 120.407 120.300 -0.139 0.000 2.597 63 Y HA 0.834 5.342 4.550 -0.070 0.000 0.340 63 Y C -1.638 174.391 175.900 0.215 0.000 1.097 63 Y CA -1.779 56.332 58.100 0.019 0.000 1.037 63 Y CB 1.606 40.040 38.460 -0.043 0.000 1.305 63 Y HN 0.629 nan 8.280 nan 0.000 0.463 64 I N 2.361 123.182 120.570 0.418 0.000 2.828 64 I HA 0.465 4.595 4.170 -0.067 0.000 0.295 64 I C -2.305 174.058 176.117 0.410 0.000 1.459 64 I CA -0.991 60.513 61.300 0.340 0.000 1.015 64 I CB 2.209 40.380 38.000 0.285 0.000 1.345 64 I HN 0.815 nan 8.210 nan 0.000 0.449 65 L N 6.938 128.381 121.223 0.368 0.000 2.305 65 L HA 0.892 5.192 4.340 -0.067 0.000 0.284 65 L C -0.624 176.378 176.870 0.220 0.000 1.013 65 L CA -0.040 55.002 54.840 0.337 0.000 0.819 65 L CB 1.288 43.511 42.059 0.273 0.000 1.227 65 L HN 0.622 nan 8.230 nan 0.000 0.417 66 A N 3.936 126.846 122.820 0.151 0.000 2.312 66 A HA 0.807 5.087 4.320 -0.067 0.000 0.328 66 A C -1.148 176.482 177.584 0.077 0.000 1.158 66 A CA -0.218 51.864 52.037 0.075 0.000 0.821 66 A CB 0.435 19.430 19.000 -0.008 0.000 1.170 66 A HN 1.026 nan 8.150 nan 0.000 0.490 67 H N -1.601 117.412 119.070 -0.095 0.000 3.037 67 H HA 0.840 5.360 4.556 -0.061 0.000 0.355 67 H C -0.826 174.429 175.328 -0.123 0.000 1.263 67 H CA -0.269 55.691 56.048 -0.146 0.000 1.129 67 H CB 1.747 31.426 29.762 -0.140 0.000 1.861 67 H HN 0.638 nan 8.280 nan 0.000 0.546 68 T N 0.534 115.024 114.554 -0.107 0.000 2.932 68 T HA 0.234 4.544 4.350 -0.067 0.000 0.318 68 T C -1.348 173.341 174.700 -0.018 0.000 1.265 68 T CA -0.878 61.157 62.100 -0.109 0.000 1.036 68 T CB 1.468 70.262 68.868 -0.124 0.000 1.209 68 T HN 0.753 nan 8.240 nan 0.000 0.484 69 E N 2.722 122.943 120.200 0.036 0.000 2.344 69 E HA 0.491 4.801 4.350 -0.067 0.000 0.270 69 E C -0.663 176.035 176.600 0.164 0.000 1.021 69 E CA -0.220 56.239 56.400 0.098 0.000 0.887 69 E CB 0.497 30.232 29.700 0.059 0.000 0.997 69 E HN 0.450 nan 8.360 nan 0.000 0.429 70 F N -1.107 118.755 119.950 -0.146 0.000 2.668 70 F HA 0.490 4.985 4.527 -0.054 0.000 0.309 70 F C -1.164 174.560 175.800 -0.126 0.000 1.117 70 F CA -1.261 56.634 58.000 -0.175 0.000 0.951 70 F CB 1.363 40.098 39.000 -0.442 0.000 1.323 70 F HN 0.050 nan 8.300 nan 0.000 0.451 71 T N 4.338 118.694 114.554 -0.331 0.000 2.912 71 T HA 0.432 4.742 4.350 -0.067 0.000 0.326 71 T C -2.803 171.731 174.700 -0.277 0.000 1.080 71 T CA -1.137 60.730 62.100 -0.389 0.000 1.000 71 T CB 1.050 69.840 68.868 -0.129 0.000 1.008 71 T HN 0.445 nan 8.240 nan 0.000 0.473 72 P HA 0.208 nan 4.420 nan 0.000 0.269 72 P C -0.018 177.378 177.300 0.159 0.000 1.209 72 P CA -0.093 63.035 63.100 0.048 0.000 0.776 72 P CB 0.679 32.453 31.700 0.123 0.000 0.876 73 T N -2.030 112.698 114.554 0.290 0.000 2.773 73 T HA 0.292 4.601 4.350 -0.067 0.000 0.278 73 T C 1.129 175.942 174.700 0.189 0.000 1.011 73 T CA -0.480 61.732 62.100 0.186 0.000 1.014 73 T CB 1.207 70.164 68.868 0.149 0.000 1.293 73 T HN 0.227 nan 8.240 nan 0.000 0.554 74 E N 0.416 120.688 120.200 0.120 0.000 2.058 74 E HA -0.125 4.185 4.350 -0.067 0.000 0.194 74 E C 1.947 178.604 176.600 0.096 0.000 0.997 74 E CA 2.607 59.061 56.400 0.089 0.000 0.801 74 E CB -0.368 29.367 29.700 0.058 0.000 0.746 74 E HN 0.862 nan 8.360 nan 0.000 0.450 75 T N -2.545 112.070 114.554 0.101 0.000 2.971 75 T HA 0.135 4.445 4.350 -0.067 0.000 0.252 75 T C 0.164 174.924 174.700 0.099 0.000 1.022 75 T CA -0.343 61.806 62.100 0.081 0.000 0.980 75 T CB 0.079 68.977 68.868 0.050 0.000 1.044 75 T HN -0.130 nan 8.240 nan 0.000 0.501 76 D N 3.388 123.875 120.400 0.144 0.000 2.450 76 D HA 0.191 4.791 4.640 -0.067 0.000 0.247 76 D C -0.192 176.180 176.300 0.119 0.000 1.162 76 D CA 0.675 54.727 54.000 0.088 0.000 0.879 76 D CB 1.139 42.011 40.800 0.120 0.000 1.163 76 D HN 0.236 nan 8.370 nan 0.000 0.472 77 T N 2.827 117.373 114.554 -0.013 0.000 2.837 77 T HA 0.356 4.666 4.350 -0.067 0.000 0.285 77 T C -0.258 174.400 174.700 -0.069 0.000 0.984 77 T CA -0.356 61.808 62.100 0.107 0.000 1.049 77 T CB 0.486 69.435 68.868 0.136 0.000 0.947 77 T HN 0.135 nan 8.240 nan 0.000 0.472 78 Y N 0.806 121.296 120.300 0.317 0.000 2.485 78 Y HA 0.686 5.188 4.550 -0.080 0.000 0.345 78 Y C 0.234 176.205 175.900 0.118 0.000 0.998 78 Y CA -0.862 57.333 58.100 0.159 0.000 1.059 78 Y CB 1.982 40.458 38.460 0.027 0.000 1.234 78 Y HN 0.864 nan 8.280 nan 0.000 0.461 79 A N 0.764 123.623 122.820 0.065 0.000 2.609 79 A HA 0.692 4.972 4.320 -0.067 0.000 0.291 79 A C -1.886 175.607 177.584 -0.152 0.000 1.096 79 A CA -0.726 51.206 52.037 -0.175 0.000 0.684 79 A CB 1.199 19.796 19.000 -0.672 0.000 1.282 79 A HN 0.817 nan 8.150 nan 0.000 0.412 80 c N 0.701 119.197 118.600 -0.173 0.000 2.408 80 c HA 0.854 5.384 4.570 -0.067 0.000 0.321 80 c C -0.092 173.914 174.090 -0.140 0.000 1.245 80 c CA -0.420 55.831 56.329 -0.129 0.000 1.523 80 c CB 0.496 42.954 42.510 -0.086 0.000 2.178 80 c HN 0.908 nan 8.230 nan 0.000 0.488 81 R N 4.308 124.736 120.500 -0.119 0.000 2.494 81 R HA 0.801 5.101 4.340 -0.067 0.000 0.305 81 R C -1.721 174.523 176.300 -0.092 0.000 0.959 81 R CA -0.368 55.670 56.100 -0.103 0.000 0.864 81 R CB 1.628 31.872 30.300 -0.093 0.000 1.159 81 R HN 0.636 nan 8.270 nan 0.000 0.446 82 V N 4.548 124.411 119.914 -0.086 0.000 2.531 82 V HA 0.345 4.425 4.120 -0.067 0.000 0.301 82 V C -0.759 175.289 176.094 -0.076 0.000 1.034 82 V CA -0.784 61.452 62.300 -0.107 0.000 0.865 82 V CB 1.825 33.569 31.823 -0.133 0.000 0.995 82 V HN 0.698 nan 8.190 nan 0.000 0.424 83 K N 4.851 125.203 120.400 -0.081 0.000 2.307 83 K HA 0.598 4.878 4.320 -0.067 0.000 0.263 83 K C -0.939 175.658 176.600 -0.006 0.000 0.973 83 K CA -0.444 55.819 56.287 -0.040 0.000 0.846 83 K CB 0.970 33.443 32.500 -0.046 0.000 1.100 83 K HN 0.899 nan 8.250 nan 0.000 0.438 84 H N 2.548 121.564 119.070 -0.090 0.000 3.012 84 H HA 0.136 4.647 4.556 -0.075 0.000 0.367 84 H C -0.705 174.616 175.328 -0.012 0.000 1.211 84 H CA -0.513 55.489 56.048 -0.077 0.000 1.139 84 H CB 2.124 31.819 29.762 -0.111 0.000 1.838 84 H HN 0.817 nan 8.280 nan 0.000 0.550 85 D N 0.816 120.933 120.400 -0.473 0.000 2.317 85 D HA -0.117 4.483 4.640 -0.067 0.000 0.211 85 D C 1.861 178.113 176.300 -0.079 0.000 0.966 85 D CA 1.206 55.070 54.000 -0.227 0.000 0.876 85 D CB 0.354 41.011 40.800 -0.239 0.000 0.927 85 D HN 0.470 nan 8.370 nan 0.000 0.519 86 S N -0.214 115.510 115.700 0.041 0.000 2.442 86 S HA -0.098 4.332 4.470 -0.067 0.000 0.236 86 S C 0.882 175.553 174.600 0.119 0.000 1.007 86 S CA 0.555 58.859 58.200 0.173 0.000 0.965 86 S CB -0.242 63.172 63.200 0.355 0.000 0.773 86 S HN 0.156 nan 8.310 nan 0.000 0.504 87 M N 0.600 120.263 119.600 0.105 0.000 2.294 87 M HA 0.562 5.002 4.480 -0.067 0.000 0.335 87 M C 1.257 177.582 176.300 0.041 0.000 1.079 87 M CA -0.282 55.062 55.300 0.074 0.000 0.982 87 M CB 1.931 34.578 32.600 0.078 0.000 1.651 87 M HN 0.168 nan 8.290 nan 0.000 0.437 88 A N 2.513 125.353 122.820 0.034 0.000 1.892 88 A HA -0.146 4.134 4.320 -0.067 0.000 0.218 88 A C 0.462 178.058 177.584 0.019 0.000 1.188 88 A CA 1.772 53.822 52.037 0.023 0.000 0.631 88 A CB -0.447 18.567 19.000 0.022 0.000 0.822 88 A HN 0.821 nan 8.150 nan 0.000 0.447 89 E N -1.408 118.805 120.200 0.022 0.000 2.299 89 E HA 0.610 4.920 4.350 -0.067 0.000 0.265 89 E C -3.020 173.590 176.600 0.017 0.000 0.911 89 E CA -3.179 53.231 56.400 0.018 0.000 0.789 89 E CB -0.396 29.316 29.700 0.020 0.000 1.246 89 E HN -0.044 nan 8.360 nan 0.000 0.427 90 P HA 0.067 nan 4.420 nan 0.000 0.264 90 P C -0.897 176.404 177.300 0.001 0.000 1.193 90 P CA -0.090 63.008 63.100 -0.002 0.000 0.763 90 P CB 0.364 32.058 31.700 -0.010 0.000 0.810 91 K N 1.937 122.333 120.400 -0.007 0.000 2.159 91 K HA 0.493 4.773 4.320 -0.067 0.000 0.266 91 K C -0.821 175.765 176.600 -0.023 0.000 0.975 91 K CA -0.262 56.025 56.287 0.000 0.000 0.865 91 K CB 0.725 33.228 32.500 0.006 0.000 1.087 91 K HN 0.280 nan 8.250 nan 0.000 0.446 92 T N 3.191 117.738 114.554 -0.012 0.000 2.792 92 T HA 0.419 4.729 4.350 -0.067 0.000 0.280 92 T C -1.210 173.454 174.700 -0.061 0.000 0.990 92 T CA -0.674 61.372 62.100 -0.089 0.000 0.960 92 T CB 1.230 70.025 68.868 -0.122 0.000 0.939 92 T HN 0.290 nan 8.240 nan 0.000 0.439 93 V N 4.290 124.133 119.914 -0.119 0.000 2.444 93 V HA 0.409 4.489 4.120 -0.067 0.000 0.294 93 V C -1.077 174.990 176.094 -0.046 0.000 1.022 93 V CA -0.997 61.309 62.300 0.009 0.000 0.850 93 V CB 1.010 32.867 31.823 0.056 0.000 0.992 93 V HN 0.825 nan 8.190 nan 0.000 0.426 94 Y N 2.370 122.735 120.300 0.109 0.000 2.308 94 Y HA 0.295 4.820 4.550 -0.041 0.000 0.329 94 Y C 0.168 176.203 175.900 0.225 0.000 1.111 94 Y CA -0.251 57.939 58.100 0.150 0.000 1.179 94 Y CB 0.939 39.463 38.460 0.106 0.000 1.201 94 Y HN 0.742 nan 8.280 nan 0.000 0.483 95 W N 5.473 126.880 121.300 0.178 0.000 2.347 95 W HA 0.020 4.641 4.660 -0.064 0.000 0.333 95 W C -0.474 176.149 176.519 0.174 0.000 1.383 95 W CA -0.197 57.237 57.345 0.149 0.000 1.283 95 W CB 0.160 29.694 29.460 0.123 0.000 1.253 95 W HN 0.418 nan 8.180 nan 0.000 0.563 96 D N 6.005 126.276 120.400 -0.215 0.000 2.471 96 D HA 0.129 4.729 4.640 -0.067 0.000 0.245 96 D C 1.281 177.164 176.300 -0.694 0.000 1.116 96 D CA -0.545 53.210 54.000 -0.409 0.000 0.853 96 D CB 1.044 41.781 40.800 -0.105 0.000 1.123 96 D HN 0.654 nan 8.370 nan 0.000 0.540 97 R N 2.359 122.232 120.500 -1.044 0.000 2.285 97 R HA -0.037 4.263 4.340 -0.067 0.000 0.213 97 R C -0.211 175.998 176.300 -0.153 0.000 1.068 97 R CA 0.898 56.599 56.100 -0.665 0.000 1.004 97 R CB 0.140 30.041 30.300 -0.665 0.000 0.873 97 R HN 0.101 nan 8.270 nan 0.000 0.467 98 D N 0.140 120.452 120.400 -0.146 0.000 2.325 98 D HA 0.194 4.794 4.640 -0.067 0.000 0.225 98 D C 0.242 176.543 176.300 0.000 0.000 1.096 98 D CA 0.494 54.467 54.000 -0.045 0.000 0.844 98 D CB 0.336 41.105 40.800 -0.052 0.000 0.925 98 D HN 0.307 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.619 119.600 0.031 0.000 2.572 99 M HA 0.000 4.440 4.480 -0.067 0.000 0.227 99 M CA 0.000 55.342 55.300 0.070 0.000 0.988 99 M CB 0.000 32.635 32.600 0.058 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411