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 1n3n_1_B 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 0.000 176.166 176.117 0.081 0.000 1.063 1 I CA 0.000 61.319 61.300 0.032 0.000 1.566 1 I CB 0.000 37.997 38.000 -0.004 0.000 1.214 2 Q N 4.135 123.999 119.800 0.106 0.000 3.017 2 Q HA 0.664 5.004 4.340 0.001 0.000 0.299 2 Q C -1.539 174.569 176.000 0.181 0.000 1.046 2 Q CA -1.150 54.772 55.803 0.197 0.000 0.821 2 Q CB 2.398 31.250 28.738 0.189 0.000 1.481 2 Q HN 0.353 nan 8.270 nan 0.000 0.494 3 K N 0.884 121.440 120.400 0.260 0.000 2.651 3 K HA 0.240 4.560 4.320 0.001 0.000 0.259 3 K C -1.595 175.118 176.600 0.188 0.000 1.017 3 K CA -0.296 56.108 56.287 0.195 0.000 0.897 3 K CB 2.101 34.710 32.500 0.182 0.000 1.262 3 K HN 0.512 nan 8.250 nan 0.000 0.460 4 T N 5.354 119.988 114.554 0.132 0.000 2.831 4 T HA 0.058 4.409 4.350 0.001 0.000 0.291 4 T C -2.104 172.631 174.700 0.059 0.000 0.981 4 T CA -0.591 61.564 62.100 0.092 0.000 1.174 4 T CB -0.047 68.867 68.868 0.076 0.000 0.929 4 T HN 0.273 nan 8.240 nan 0.000 0.532 5 P HA 0.048 nan 4.420 nan 0.000 0.265 5 P C -0.608 176.700 177.300 0.014 0.000 1.193 5 P CA -0.347 62.748 63.100 -0.009 0.000 0.765 5 P CB 0.600 32.161 31.700 -0.230 0.000 0.823 6 Q N 2.940 122.766 119.800 0.043 0.000 2.331 6 Q HA 0.440 4.781 4.340 0.001 0.000 0.257 6 Q C 0.297 176.314 176.000 0.029 0.000 0.957 6 Q CA -0.336 55.489 55.803 0.036 0.000 0.923 6 Q CB 0.970 29.731 28.738 0.039 0.000 1.212 6 Q HN 0.487 nan 8.270 nan 0.000 0.443 7 I N 1.350 121.946 120.570 0.043 0.000 2.577 7 I HA 0.363 4.534 4.170 0.001 0.000 0.305 7 I C 0.275 176.472 176.117 0.134 0.000 0.986 7 I CA -0.661 60.678 61.300 0.064 0.000 1.189 7 I CB 1.288 39.308 38.000 0.033 0.000 1.355 7 I HN 0.264 nan 8.210 nan 0.000 0.476 8 Q N 3.627 123.554 119.800 0.210 0.000 2.284 8 Q HA 0.520 4.861 4.340 0.001 0.000 0.269 8 Q C -1.742 174.459 176.000 0.334 0.000 1.026 8 Q CA -0.568 55.424 55.803 0.315 0.000 0.831 8 Q CB 3.473 32.467 28.738 0.425 0.000 1.322 8 Q HN 0.410 nan 8.270 nan 0.000 0.419 9 V N 3.620 123.724 119.914 0.317 0.000 2.604 9 V HA 0.695 4.815 4.120 0.001 0.000 0.305 9 V C -1.203 175.093 176.094 0.338 0.000 1.043 9 V CA -0.612 61.782 62.300 0.157 0.000 0.888 9 V CB 1.206 33.116 31.823 0.145 0.000 0.995 9 V HN 0.762 nan 8.190 nan 0.000 0.429 10 Y N 1.031 121.344 120.300 0.021 0.000 2.662 10 Y HA 0.689 5.239 4.550 0.001 0.000 0.334 10 Y C -0.307 175.494 175.900 -0.165 0.000 1.185 10 Y CA -1.234 56.922 58.100 0.093 0.000 1.074 10 Y CB 0.718 39.245 38.460 0.111 0.000 1.330 10 Y HN 0.588 nan 8.280 nan 0.000 0.458 11 S N 1.333 117.074 115.700 0.068 0.000 2.610 11 S HA 0.415 4.886 4.470 0.001 0.000 0.273 11 S C 0.901 175.517 174.600 0.027 0.000 1.274 11 S CA -0.307 57.851 58.200 -0.070 0.000 1.023 11 S CB 2.116 65.437 63.200 0.202 0.000 0.962 11 S HN 1.050 nan 8.310 nan 0.000 0.523 12 R N 1.045 121.474 120.500 -0.119 0.000 2.075 12 R HA -0.060 4.281 4.340 0.001 0.000 0.230 12 R C 0.327 176.461 176.300 -0.277 0.000 1.140 12 R CA 1.192 57.139 56.100 -0.254 0.000 0.928 12 R CB -0.373 29.623 30.300 -0.507 0.000 0.834 12 R HN 0.818 nan 8.270 nan 0.000 0.429 13 H N 0.066 119.184 119.070 0.079 0.000 2.508 13 H HA 0.301 4.857 4.556 0.001 0.000 0.344 13 H C -2.187 173.209 175.328 0.114 0.000 1.192 13 H CA -2.770 53.324 56.048 0.076 0.000 1.290 13 H CB 0.426 30.217 29.762 0.049 0.000 1.571 13 H HN 0.140 nan 8.280 nan 0.000 0.555 14 P HA -0.028 nan 4.420 nan 0.000 0.261 14 P C -2.266 175.154 177.300 0.199 0.000 1.183 14 P CA -0.522 62.690 63.100 0.186 0.000 0.761 14 P CB -0.164 31.614 31.700 0.130 0.000 0.785 15 P HA 0.064 nan 4.420 nan 0.000 0.271 15 P C -0.592 176.800 177.300 0.153 0.000 1.220 15 P CA 0.364 63.624 63.100 0.267 0.000 0.768 15 P CB 0.877 32.872 31.700 0.491 0.000 0.848 16 E N 3.367 123.621 120.200 0.091 0.000 2.502 16 E HA 0.118 4.468 4.350 0.001 0.000 0.261 16 E C -0.612 176.001 176.600 0.023 0.000 0.974 16 E CA -0.652 55.778 56.400 0.051 0.000 0.795 16 E CB 0.434 30.152 29.700 0.031 0.000 1.385 16 E HN 0.324 nan 8.360 nan 0.000 0.400 17 N N 2.483 121.207 118.700 0.040 0.000 2.223 17 N HA -0.103 4.637 4.740 0.001 0.000 0.271 17 N C 0.894 176.406 175.510 0.002 0.000 1.315 17 N CA 1.962 55.029 53.050 0.028 0.000 0.835 17 N CB 0.984 39.496 38.487 0.042 0.000 1.066 17 N HN 0.952 nan 8.380 nan 0.000 0.486 18 G N 1.752 110.540 108.800 -0.020 0.000 2.349 18 G HA2 -0.263 3.698 3.960 0.001 0.000 0.213 18 G HA3 -0.263 3.698 3.960 0.001 0.000 0.213 18 G C 0.200 175.076 174.900 -0.041 0.000 1.044 18 G CA 0.091 45.178 45.100 -0.021 0.000 0.633 18 G HN 0.628 nan 8.290 nan 0.000 0.506 19 K N 1.974 122.345 120.400 -0.050 0.000 2.174 19 K HA 0.568 4.889 4.320 0.001 0.000 0.275 19 K C -2.231 174.309 176.600 -0.099 0.000 1.015 19 K CA -1.835 54.419 56.287 -0.055 0.000 0.933 19 K CB 1.464 33.943 32.500 -0.034 0.000 1.025 19 K HN 0.098 nan 8.250 nan 0.000 0.463 20 P HA 0.113 nan 4.420 nan 0.000 0.274 20 P C -0.734 176.530 177.300 -0.062 0.000 1.264 20 P CA -0.300 62.747 63.100 -0.088 0.000 0.795 20 P CB 0.524 32.207 31.700 -0.029 0.000 1.064 21 N N -1.224 117.477 118.700 0.001 0.000 3.352 21 N HA 0.228 4.968 4.740 0.001 0.000 0.325 21 N C -2.124 173.529 175.510 0.239 0.000 1.375 21 N CA -0.210 52.926 53.050 0.144 0.000 0.842 21 N CB 0.461 39.000 38.487 0.087 0.000 1.810 21 N HN 0.048 nan 8.380 nan 0.000 0.418 22 I N 2.002 122.708 120.570 0.226 0.000 2.619 22 I HA 0.413 4.584 4.170 0.001 0.000 0.292 22 I C -0.775 175.169 176.117 -0.287 0.000 1.100 22 I CA -0.513 60.803 61.300 0.026 0.000 1.043 22 I CB 1.660 39.614 38.000 -0.076 0.000 1.239 22 I HN 0.495 nan 8.210 nan 0.000 0.420 23 L N 7.179 127.986 121.223 -0.692 0.000 2.298 23 L HA 0.508 4.848 4.340 0.001 0.000 0.284 23 L C -0.564 175.899 176.870 -0.678 0.000 1.013 23 L CA -0.028 54.142 54.840 -1.118 0.000 0.824 23 L CB 0.638 41.586 42.059 -1.852 0.000 1.221 23 L HN 0.414 nan 8.230 nan 0.000 0.418 24 N N 3.610 121.878 118.700 -0.719 0.000 2.473 24 N HA 0.323 5.064 4.740 0.001 0.000 0.291 24 N C -1.186 173.979 175.510 -0.576 0.000 1.083 24 N CA -0.322 52.354 53.050 -0.623 0.000 0.951 24 N CB 1.844 39.790 38.487 -0.902 0.000 1.164 24 N HN 0.598 nan 8.380 nan 0.000 0.480 25 c N 4.010 122.454 118.600 -0.260 0.000 2.294 25 c HA 0.342 4.913 4.570 0.001 0.000 0.319 25 c C -0.728 173.417 174.090 0.092 0.000 1.164 25 c CA -0.769 55.497 56.329 -0.104 0.000 1.497 25 c CB -1.682 40.780 42.510 -0.081 0.000 2.061 25 c HN 0.625 nan 8.230 nan 0.000 0.438 26 Y N 6.254 126.584 120.300 0.050 0.000 2.518 26 Y HA 0.540 5.091 4.550 0.001 0.000 0.344 26 Y C -0.192 175.806 175.900 0.164 0.000 0.982 26 Y CA -0.355 57.844 58.100 0.166 0.000 1.234 26 Y CB 0.662 39.312 38.460 0.317 0.000 1.114 26 Y HN 0.539 nan 8.280 nan 0.000 0.515 27 V N 6.415 126.347 119.914 0.030 0.000 2.407 27 V HA 0.578 4.699 4.120 0.001 0.000 0.278 27 V C 0.235 176.341 176.094 0.020 0.000 1.037 27 V CA -0.060 62.227 62.300 -0.023 0.000 0.900 27 V CB 0.963 32.745 31.823 -0.067 0.000 0.983 27 V HN 0.852 nan 8.190 nan 0.000 0.459 28 T N 1.146 115.723 114.554 0.039 0.000 2.754 28 T HA 0.557 4.907 4.350 0.001 0.000 0.296 28 T C -0.069 174.761 174.700 0.217 0.000 1.205 28 T CA -0.379 61.782 62.100 0.102 0.000 1.009 28 T CB 1.702 70.418 68.868 -0.254 0.000 1.368 28 T HN 0.417 nan 8.240 nan 0.000 0.509 29 Q N -0.929 118.935 119.800 0.106 0.000 2.406 29 Q HA -0.135 4.206 4.340 0.001 0.000 0.236 29 Q C -0.311 175.789 176.000 0.167 0.000 0.799 29 Q CA 1.465 57.325 55.803 0.094 0.000 1.286 29 Q CB -2.435 26.350 28.738 0.079 0.000 1.615 29 Q HN 0.730 nan 8.270 nan 0.000 0.621 30 F N -1.539 118.451 119.950 0.066 0.000 2.411 30 F HA 0.818 5.345 4.527 0.001 0.000 0.324 30 F C 0.141 176.110 175.800 0.281 0.000 1.086 30 F CA -0.633 57.385 58.000 0.030 0.000 1.028 30 F CB 1.071 39.915 39.000 -0.260 0.000 1.284 30 F HN 0.118 nan 8.300 nan 0.000 0.501 31 H N -0.471 118.854 119.070 0.424 0.000 3.041 31 H HA 0.265 4.821 4.556 0.001 0.000 0.293 31 H C -3.119 172.469 175.328 0.432 0.000 1.166 31 H CA -1.335 54.959 56.048 0.410 0.000 1.529 31 H CB 1.888 31.818 29.762 0.281 0.000 2.050 31 H HN 0.553 nan 8.280 nan 0.000 0.505 32 P HA 0.044 nan 4.420 nan 0.000 0.272 32 P C -2.267 174.992 177.300 -0.067 0.000 1.248 32 P CA -1.037 61.859 63.100 -0.340 0.000 0.799 32 P CB 0.476 32.075 31.700 -0.168 0.000 0.997 33 P HA -0.070 nan 4.420 nan 0.000 0.223 33 P C 0.652 178.000 177.300 0.080 0.000 1.151 33 P CA 1.044 63.851 63.100 -0.487 0.000 0.787 33 P CB -0.395 30.603 31.700 -1.170 0.000 0.788 34 H N 0.210 119.248 119.070 -0.053 0.000 2.929 34 H HA 0.295 4.851 4.556 0.001 0.000 0.317 34 H C -0.440 174.938 175.328 0.084 0.000 1.031 34 H CA -0.186 55.854 56.048 -0.014 0.000 1.466 34 H CB -0.033 29.686 29.762 -0.072 0.000 1.482 34 H HN -0.015 nan 8.280 nan 0.000 0.561 35 I N 4.552 125.233 120.570 0.184 0.000 2.787 35 I HA 0.169 4.339 4.170 0.001 0.000 0.294 35 I C -1.458 174.618 176.117 -0.068 0.000 1.365 35 I CA -0.617 60.648 61.300 -0.060 0.000 1.029 35 I CB 2.201 40.010 38.000 -0.318 0.000 1.313 35 I HN 0.680 nan 8.210 nan 0.000 0.431 36 E N 7.611 127.735 120.200 -0.128 0.000 2.171 36 E HA 0.574 4.924 4.350 0.001 0.000 0.271 36 E C -1.214 175.331 176.600 -0.092 0.000 0.916 36 E CA -0.703 55.648 56.400 -0.080 0.000 0.774 36 E CB 2.905 32.554 29.700 -0.086 0.000 1.128 36 E HN 0.409 nan 8.360 nan 0.000 0.403 37 I N 2.674 123.204 120.570 -0.068 0.000 2.497 37 I HA 0.137 4.307 4.170 0.001 0.000 0.284 37 I C -0.600 175.481 176.117 -0.060 0.000 1.060 37 I CA -0.354 60.902 61.300 -0.073 0.000 1.071 37 I CB 1.663 39.620 38.000 -0.071 0.000 1.216 37 I HN 0.314 nan 8.210 nan 0.000 0.442 38 Q N 6.219 125.982 119.800 -0.063 0.000 2.274 38 Q HA 0.641 4.981 4.340 0.001 0.000 0.260 38 Q C -0.879 175.082 176.000 -0.066 0.000 0.974 38 Q CA -0.695 55.073 55.803 -0.057 0.000 0.876 38 Q CB 3.097 31.805 28.738 -0.049 0.000 1.297 38 Q HN 0.527 nan 8.270 nan 0.000 0.446 39 M N 3.184 122.746 119.600 -0.063 0.000 2.336 39 M HA 0.480 4.960 4.480 0.001 0.000 0.342 39 M C -1.098 175.184 176.300 -0.030 0.000 1.128 39 M CA -0.530 54.730 55.300 -0.066 0.000 1.016 39 M CB 1.152 33.695 32.600 -0.095 0.000 1.665 39 M HN 0.403 nan 8.290 nan 0.000 0.445 40 L N 2.478 123.693 121.223 -0.013 0.000 2.333 40 L HA 0.639 4.979 4.340 0.001 0.000 0.269 40 L C -0.378 176.535 176.870 0.071 0.000 1.010 40 L CA -0.871 53.975 54.840 0.011 0.000 0.818 40 L CB 1.927 43.965 42.059 -0.034 0.000 1.306 40 L HN 0.603 nan 8.230 nan 0.000 0.430 41 K N 2.491 122.896 120.400 0.009 0.000 2.616 41 K HA 0.272 4.593 4.320 0.001 0.000 0.241 41 K C -0.751 175.771 176.600 -0.131 0.000 0.961 41 K CA -0.429 55.771 56.287 -0.146 0.000 0.942 41 K CB 0.550 33.028 32.500 -0.037 0.000 1.153 41 K HN 0.702 nan 8.250 nan 0.000 0.452 42 N N 3.111 121.723 118.700 -0.146 0.000 2.758 42 N HA -0.204 4.536 4.740 0.001 0.000 0.248 42 N C 0.562 176.067 175.510 -0.008 0.000 1.076 42 N CA 1.476 54.492 53.050 -0.058 0.000 0.696 42 N CB -1.259 37.188 38.487 -0.067 0.000 0.979 42 N HN 1.115 nan 8.380 nan 0.000 0.550 43 G N -0.717 108.089 108.800 0.010 0.000 2.320 43 G HA2 -0.392 3.568 3.960 0.001 0.000 0.242 43 G HA3 -0.392 3.568 3.960 0.001 0.000 0.242 43 G C 0.041 174.943 174.900 0.002 0.000 1.033 43 G CA 0.992 46.103 45.100 0.019 0.000 0.620 43 G HN 0.805 nan 8.290 nan 0.000 0.517 44 K N 1.172 121.570 120.400 -0.004 0.000 2.144 44 K HA 0.593 4.913 4.320 0.001 0.000 0.270 44 K C 0.092 176.690 176.600 -0.002 0.000 1.005 44 K CA -0.613 55.673 56.287 -0.002 0.000 0.932 44 K CB 1.647 34.148 32.500 0.000 0.000 1.021 44 K HN 0.238 nan 8.250 nan 0.000 0.462 45 K N 3.821 124.219 120.400 -0.004 0.000 2.350 45 K HA 0.120 4.441 4.320 0.001 0.000 0.279 45 K C -0.471 176.130 176.600 0.001 0.000 1.027 45 K CA -0.423 55.860 56.287 -0.007 0.000 0.969 45 K CB 0.468 32.960 32.500 -0.013 0.000 0.954 45 K HN 0.608 nan 8.250 nan 0.000 0.474 46 I N 8.008 128.580 120.570 0.002 0.000 2.352 46 I HA 0.102 4.272 4.170 0.001 0.000 0.290 46 I C -1.026 175.084 176.117 -0.012 0.000 1.036 46 I CA -1.981 59.325 61.300 0.009 0.000 1.336 46 I CB 1.233 39.241 38.000 0.013 0.000 1.407 46 I HN 0.720 nan 8.210 nan 0.000 0.497 47 P HA -0.147 nan 4.420 nan 0.000 0.202 47 P C 0.086 177.368 177.300 -0.029 0.000 1.171 47 P CA 1.028 64.119 63.100 -0.015 0.000 0.925 47 P CB 0.166 31.863 31.700 -0.005 0.000 0.760 48 K N 0.625 121.007 120.400 -0.029 0.000 2.095 48 K HA 0.280 4.600 4.320 0.001 0.000 0.258 48 K C -0.595 175.956 176.600 -0.083 0.000 1.120 48 K CA -0.119 56.141 56.287 -0.046 0.000 1.026 48 K CB -0.178 32.302 32.500 -0.034 0.000 1.256 48 K HN 0.007 nan 8.250 nan 0.000 0.360 49 V N 3.998 123.852 119.914 -0.099 0.000 2.370 49 V HA 0.088 4.209 4.120 0.001 0.000 0.283 49 V C 0.149 176.125 176.094 -0.197 0.000 1.023 49 V CA -0.930 61.276 62.300 -0.157 0.000 0.857 49 V CB 1.478 33.227 31.823 -0.123 0.000 0.985 49 V HN 0.531 nan 8.190 nan 0.000 0.443 50 E N 4.173 124.153 120.200 -0.366 0.000 2.324 50 E HA 0.293 4.643 4.350 0.001 0.000 0.271 50 E C -0.552 175.916 176.600 -0.219 0.000 1.028 50 E CA -0.236 55.944 56.400 -0.365 0.000 0.890 50 E CB 1.280 30.522 29.700 -0.763 0.000 1.004 50 E HN 0.461 nan 8.360 nan 0.000 0.431 51 M N 2.260 121.818 119.600 -0.070 0.000 2.181 51 M HA 0.119 4.600 4.480 0.001 0.000 0.323 51 M C -0.011 176.328 176.300 0.064 0.000 1.004 51 M CA -0.418 54.887 55.300 0.008 0.000 0.941 51 M CB 1.411 34.014 32.600 0.004 0.000 1.579 51 M HN 0.461 nan 8.290 nan 0.000 0.427 52 S N 2.529 118.300 115.700 0.119 0.000 2.612 52 S HA 0.282 4.753 4.470 0.001 0.000 0.253 52 S C -0.236 174.418 174.600 0.090 0.000 1.346 52 S CA -0.430 57.847 58.200 0.128 0.000 0.976 52 S CB 0.344 63.655 63.200 0.186 0.000 0.949 52 S HN 0.674 nan 8.310 nan 0.000 0.584 53 D N 0.844 121.287 120.400 0.072 0.000 2.193 53 D HA 0.153 4.793 4.640 0.001 0.000 0.249 53 D C 0.162 176.478 176.300 0.026 0.000 1.034 53 D CA -0.361 53.666 54.000 0.046 0.000 0.902 53 D CB 1.076 41.898 40.800 0.037 0.000 1.182 53 D HN 0.718 nan 8.370 nan 0.000 0.436 54 M N 1.701 121.325 119.600 0.040 0.000 2.366 54 M HA -0.126 4.354 4.480 0.001 0.000 0.414 54 M C -0.806 175.512 176.300 0.031 0.000 1.578 54 M CA 1.110 56.447 55.300 0.062 0.000 0.892 54 M CB -0.161 32.487 32.600 0.079 0.000 2.082 54 M HN 0.174 nan 8.290 nan 0.000 0.498 55 S N 4.836 120.469 115.700 -0.112 0.000 2.651 55 S HA 0.922 5.393 4.470 0.001 0.000 0.279 55 S C -1.211 173.192 174.600 -0.328 0.000 1.148 55 S CA -0.695 57.312 58.200 -0.322 0.000 0.837 55 S CB 1.920 64.724 63.200 -0.660 0.000 1.138 55 S HN 0.710 nan 8.310 nan 0.000 0.478 56 F N -0.979 118.761 119.950 -0.350 0.000 2.668 56 F HA 0.876 5.403 4.527 0.000 0.000 0.309 56 F C -0.682 175.068 175.800 -0.084 0.000 1.117 56 F CA -0.768 57.007 58.000 -0.375 0.000 0.951 56 F CB 0.704 39.177 39.000 -0.880 0.000 1.323 56 F HN 0.447 nan 8.300 nan 0.000 0.451 57 S N 0.860 116.693 115.700 0.222 0.000 2.739 57 S HA 0.405 4.876 4.470 0.001 0.000 0.306 57 S C 0.621 175.207 174.600 -0.024 0.000 1.115 57 S CA -1.023 57.216 58.200 0.065 0.000 0.985 57 S CB 1.818 65.046 63.200 0.047 0.000 1.133 57 S HN 0.749 nan 8.310 nan 0.000 0.541 58 K N 1.422 121.720 120.400 -0.169 0.000 2.127 58 K HA -0.207 4.113 4.320 0.001 0.000 0.212 58 K C 1.042 177.336 176.600 -0.510 0.000 1.050 58 K CA 1.939 58.017 56.287 -0.348 0.000 0.929 58 K CB -0.373 31.979 32.500 -0.245 0.000 0.715 58 K HN 0.702 nan 8.250 nan 0.000 0.457 59 D N -0.894 119.344 120.400 -0.270 0.000 2.332 59 D HA -0.145 4.495 4.640 0.001 0.000 0.244 59 D C -0.353 175.903 176.300 -0.073 0.000 1.136 59 D CA 0.087 53.958 54.000 -0.215 0.000 0.884 59 D CB -0.725 40.036 40.800 -0.065 0.000 0.906 59 D HN 0.474 nan 8.370 nan 0.000 0.520 60 W N 0.379 121.653 121.300 -0.042 0.000 2.869 60 W HA -0.270 4.390 4.660 0.000 0.000 0.285 60 W C 0.147 176.437 176.519 -0.382 0.000 1.098 60 W CA 0.335 57.531 57.345 -0.248 0.000 0.571 60 W CB -2.497 26.820 29.460 -0.237 0.000 2.131 60 W HN 0.217 nan 8.180 nan 0.000 1.367 61 S N -0.197 115.471 115.700 -0.054 0.000 2.565 61 S HA 0.789 5.259 4.470 0.001 0.000 0.290 61 S C -0.237 174.153 174.600 -0.350 0.000 1.150 61 S CA -1.029 57.087 58.200 -0.141 0.000 1.058 61 S CB 1.384 64.578 63.200 -0.010 0.000 1.032 61 S HN 0.057 nan 8.310 nan 0.000 0.510 62 F N 1.180 120.942 119.950 -0.313 0.000 2.368 62 F HA 0.610 5.137 4.527 0.000 0.000 0.308 62 F C 0.126 175.480 175.800 -0.743 0.000 1.198 62 F CA -0.409 57.240 58.000 -0.584 0.000 1.130 62 F CB 0.628 39.135 39.000 -0.823 0.000 1.300 62 F HN 0.802 nan 8.300 nan 0.000 0.537 63 Y N -1.009 119.160 120.300 -0.218 0.000 2.465 63 Y HA 0.703 5.253 4.550 0.001 0.000 0.323 63 Y C -1.961 174.105 175.900 0.276 0.000 1.191 63 Y CA -1.952 56.199 58.100 0.085 0.000 1.082 63 Y CB 0.333 38.769 38.460 -0.040 0.000 1.334 63 Y HN 0.466 nan 8.280 nan 0.000 0.449 64 I N 4.074 124.954 120.570 0.517 0.000 2.689 64 I HA 0.508 4.679 4.170 0.001 0.000 0.299 64 I C -1.494 174.862 176.117 0.398 0.000 1.059 64 I CA -1.258 60.264 61.300 0.371 0.000 1.055 64 I CB 2.402 40.568 38.000 0.276 0.000 1.243 64 I HN 0.665 nan 8.210 nan 0.000 0.425 65 L N 5.386 126.830 121.223 0.369 0.000 2.401 65 L HA 0.700 5.041 4.340 0.001 0.000 0.263 65 L C -0.318 176.688 176.870 0.226 0.000 1.004 65 L CA -0.184 54.874 54.840 0.362 0.000 0.881 65 L CB 0.945 43.225 42.059 0.367 0.000 1.219 65 L HN 0.637 nan 8.230 nan 0.000 0.441 66 A N 3.801 126.703 122.820 0.136 0.000 2.327 66 A HA 0.734 5.054 4.320 0.001 0.000 0.283 66 A C -0.747 176.847 177.584 0.017 0.000 1.127 66 A CA 0.084 52.142 52.037 0.034 0.000 0.810 66 A CB 0.123 19.109 19.000 -0.023 0.000 1.066 66 A HN 1.019 nan 8.150 nan 0.000 0.492 67 H N -1.329 117.681 119.070 -0.100 0.000 2.990 67 H HA 0.869 5.425 4.556 0.001 0.000 0.336 67 H C -0.720 174.517 175.328 -0.152 0.000 1.306 67 H CA -0.092 55.852 56.048 -0.173 0.000 1.118 67 H CB 1.558 31.221 29.762 -0.167 0.000 1.856 67 H HN 0.753 nan 8.280 nan 0.000 0.538 68 T N -0.319 114.153 114.554 -0.136 0.000 2.827 68 T HA 0.257 4.607 4.350 0.001 0.000 0.328 68 T C -1.420 173.249 174.700 -0.053 0.000 1.598 68 T CA -0.838 61.184 62.100 -0.130 0.000 1.043 68 T CB 1.368 70.138 68.868 -0.164 0.000 1.447 68 T HN 0.781 nan 8.240 nan 0.000 0.491 69 E N 1.442 121.657 120.200 0.025 0.000 2.374 69 E HA 0.617 4.967 4.350 0.001 0.000 0.260 69 E C -0.652 176.059 176.600 0.185 0.000 1.101 69 E CA -0.374 56.089 56.400 0.105 0.000 0.907 69 E CB 0.675 30.424 29.700 0.081 0.000 1.014 69 E HN 0.484 nan 8.360 nan 0.000 0.427 70 F N -2.152 117.711 119.950 -0.145 0.000 2.799 70 F HA 0.375 4.902 4.527 0.001 0.000 0.316 70 F C -1.720 173.998 175.800 -0.137 0.000 1.155 70 F CA -1.110 56.780 58.000 -0.184 0.000 0.916 70 F CB 0.896 39.606 39.000 -0.482 0.000 1.294 70 F HN 0.169 nan 8.300 nan 0.000 0.447 71 T N 4.183 118.479 114.554 -0.430 0.000 2.892 71 T HA 0.481 4.831 4.350 0.001 0.000 0.311 71 T C -2.892 171.554 174.700 -0.423 0.000 1.033 71 T CA -1.101 60.710 62.100 -0.481 0.000 0.991 71 T CB 1.507 70.278 68.868 -0.161 0.000 0.981 71 T HN 0.557 nan 8.240 nan 0.000 0.457 72 P HA 0.264 nan 4.420 nan 0.000 0.268 72 P C -0.345 177.007 177.300 0.086 0.000 1.208 72 P CA 0.011 63.064 63.100 -0.079 0.000 0.777 72 P CB 0.678 32.431 31.700 0.089 0.000 0.875 73 T N -2.402 112.281 114.554 0.214 0.000 2.769 73 T HA 0.262 4.612 4.350 0.001 0.000 0.306 73 T C 0.820 175.602 174.700 0.137 0.000 1.400 73 T CA -0.728 61.451 62.100 0.132 0.000 1.007 73 T CB 1.254 70.187 68.868 0.110 0.000 1.392 73 T HN 0.287 nan 8.240 nan 0.000 0.500 74 E N 0.387 120.636 120.200 0.081 0.000 2.072 74 E HA -0.065 4.285 4.350 0.001 0.000 0.191 74 E C 1.876 178.514 176.600 0.062 0.000 0.985 74 E CA 1.700 58.135 56.400 0.058 0.000 0.801 74 E CB -0.342 29.377 29.700 0.032 0.000 0.750 74 E HN 0.728 nan 8.360 nan 0.000 0.452 75 T N 1.573 116.161 114.554 0.058 0.000 2.595 75 T HA -0.127 4.224 4.350 0.001 0.000 0.264 75 T C 0.648 175.375 174.700 0.045 0.000 1.058 75 T CA 1.058 63.184 62.100 0.043 0.000 1.166 75 T CB -0.432 68.458 68.868 0.036 0.000 0.863 75 T HN 0.092 nan 8.240 nan 0.000 0.415 76 D N 2.341 122.778 120.400 0.062 0.000 2.458 76 D HA 0.175 4.816 4.640 0.001 0.000 0.243 76 D C 0.211 176.521 176.300 0.017 0.000 1.146 76 D CA 0.594 54.587 54.000 -0.013 0.000 0.877 76 D CB 0.810 41.600 40.800 -0.016 0.000 1.176 76 D HN 0.301 nan 8.370 nan 0.000 0.461 77 T N 1.847 116.337 114.554 -0.107 0.000 2.792 77 T HA 0.465 4.815 4.350 0.001 0.000 0.280 77 T C -1.077 173.563 174.700 -0.100 0.000 0.990 77 T CA -0.633 61.499 62.100 0.055 0.000 0.960 77 T CB 0.310 69.243 68.868 0.109 0.000 0.939 77 T HN 0.151 nan 8.240 nan 0.000 0.439 78 Y N 2.309 122.822 120.300 0.354 0.000 2.446 78 Y HA 0.791 5.341 4.550 0.001 0.000 0.338 78 Y C 0.520 176.517 175.900 0.162 0.000 1.055 78 Y CA -0.579 57.661 58.100 0.233 0.000 1.101 78 Y CB 2.292 40.887 38.460 0.225 0.000 1.221 78 Y HN 1.070 nan 8.280 nan 0.000 0.460 79 A N 0.603 123.501 122.820 0.128 0.000 2.581 79 A HA 0.722 5.042 4.320 0.001 0.000 0.290 79 A C -1.889 175.625 177.584 -0.117 0.000 1.119 79 A CA -0.738 51.235 52.037 -0.106 0.000 0.670 79 A CB 1.212 19.882 19.000 -0.550 0.000 1.280 79 A HN 0.813 nan 8.150 nan 0.000 0.425 80 c N 0.430 118.935 118.600 -0.159 0.000 2.431 80 c HA 0.840 5.410 4.570 0.001 0.000 0.321 80 c C -0.228 173.786 174.090 -0.126 0.000 1.202 80 c CA -0.443 55.816 56.329 -0.116 0.000 1.398 80 c CB 0.610 43.071 42.510 -0.081 0.000 2.047 80 c HN 0.949 nan 8.230 nan 0.000 0.465 81 R N 4.403 124.840 120.500 -0.105 0.000 2.445 81 R HA 0.806 5.146 4.340 0.001 0.000 0.308 81 R C -1.731 174.522 176.300 -0.078 0.000 0.961 81 R CA -0.368 55.678 56.100 -0.091 0.000 0.862 81 R CB 1.522 31.774 30.300 -0.079 0.000 1.144 81 R HN 0.620 nan 8.270 nan 0.000 0.447 82 V N 4.994 124.863 119.914 -0.075 0.000 2.444 82 V HA 0.328 4.448 4.120 0.001 0.000 0.294 82 V C -0.369 175.680 176.094 -0.074 0.000 1.022 82 V CA -0.745 61.500 62.300 -0.091 0.000 0.850 82 V CB 1.545 33.300 31.823 -0.113 0.000 0.992 82 V HN 0.722 nan 8.190 nan 0.000 0.426 83 K N 3.836 124.189 120.400 -0.080 0.000 2.123 83 K HA 0.718 5.039 4.320 0.001 0.000 0.259 83 K C -1.082 175.488 176.600 -0.050 0.000 0.960 83 K CA -0.468 55.779 56.287 -0.067 0.000 0.872 83 K CB 1.284 33.733 32.500 -0.085 0.000 1.079 83 K HN 0.906 nan 8.250 nan 0.000 0.440 84 H N 0.822 119.793 119.070 -0.165 0.000 3.043 84 H HA 0.092 4.648 4.556 0.001 0.000 0.317 84 H C -0.445 174.815 175.328 -0.113 0.000 1.321 84 H CA -0.472 55.468 56.048 -0.181 0.000 1.243 84 H CB 1.222 30.877 29.762 -0.178 0.000 1.924 84 H HN 0.749 nan 8.280 nan 0.000 0.527 85 D N 1.314 121.232 120.400 -0.802 0.000 2.144 85 D HA -0.156 4.485 4.640 0.001 0.000 0.199 85 D C 1.752 177.943 176.300 -0.181 0.000 0.984 85 D CA 1.880 55.620 54.000 -0.433 0.000 0.834 85 D CB -0.133 40.415 40.800 -0.419 0.000 0.955 85 D HN 0.520 nan 8.370 nan 0.000 0.465 86 S N -0.431 115.258 115.700 -0.018 0.000 2.537 86 S HA -0.080 4.391 4.470 0.001 0.000 0.240 86 S C 0.921 175.598 174.600 0.128 0.000 0.981 86 S CA 0.318 58.629 58.200 0.185 0.000 0.948 86 S CB -0.238 63.185 63.200 0.372 0.000 0.759 86 S HN 0.135 nan 8.310 nan 0.000 0.531 87 M N -0.119 119.535 119.600 0.091 0.000 2.464 87 M HA 0.635 5.115 4.480 0.001 0.000 0.308 87 M C 0.822 177.130 176.300 0.012 0.000 1.127 87 M CA -0.363 54.969 55.300 0.053 0.000 0.913 87 M CB 2.151 34.787 32.600 0.060 0.000 1.689 87 M HN 0.013 nan 8.290 nan 0.000 0.445 88 A N 0.986 123.812 122.820 0.010 0.000 1.935 88 A HA 0.143 4.464 4.320 0.001 0.000 0.214 88 A C 0.573 178.153 177.584 -0.006 0.000 1.178 88 A CA 1.368 53.404 52.037 -0.002 0.000 0.640 88 A CB 0.123 19.125 19.000 0.003 0.000 0.825 88 A HN 0.765 nan 8.150 nan 0.000 0.447 89 E N -0.983 119.218 120.200 0.001 0.000 2.312 89 E HA 0.559 4.909 4.350 0.001 0.000 0.267 89 E C -2.797 173.802 176.600 -0.001 0.000 0.894 89 E CA -2.361 54.038 56.400 -0.001 0.000 0.773 89 E CB 1.464 31.168 29.700 0.006 0.000 1.241 89 E HN 0.013 nan 8.360 nan 0.000 0.432 90 P HA 0.091 nan 4.420 nan 0.000 0.270 90 P C -1.250 176.047 177.300 -0.006 0.000 1.227 90 P CA 0.022 63.114 63.100 -0.014 0.000 0.788 90 P CB 0.407 32.094 31.700 -0.021 0.000 0.926 91 K N 0.438 120.830 120.400 -0.015 0.000 2.345 91 K HA 0.534 4.854 4.320 0.001 0.000 0.255 91 K C -1.198 175.387 176.600 -0.024 0.000 0.934 91 K CA -0.373 55.911 56.287 -0.005 0.000 0.801 91 K CB 1.018 33.517 32.500 -0.001 0.000 1.137 91 K HN 0.309 nan 8.250 nan 0.000 0.424 92 T N 2.666 117.210 114.554 -0.016 0.000 2.824 92 T HA 0.427 4.777 4.350 0.001 0.000 0.282 92 T C -1.333 173.324 174.700 -0.072 0.000 0.993 92 T CA -0.764 61.282 62.100 -0.090 0.000 0.967 92 T CB 1.399 70.186 68.868 -0.134 0.000 0.960 92 T HN 0.440 nan 8.240 nan 0.000 0.441 93 V N 2.573 122.413 119.914 -0.123 0.000 2.656 93 V HA 0.734 4.854 4.120 0.001 0.000 0.307 93 V C -1.789 174.256 176.094 -0.082 0.000 1.051 93 V CA -0.895 61.407 62.300 0.002 0.000 0.893 93 V CB 1.134 32.999 31.823 0.071 0.000 0.999 93 V HN 0.778 nan 8.190 nan 0.000 0.426 94 Y N 3.875 124.243 120.300 0.114 0.000 2.320 94 Y HA 0.515 5.066 4.550 0.001 0.000 0.324 94 Y C 0.197 176.234 175.900 0.229 0.000 1.190 94 Y CA -0.151 58.044 58.100 0.159 0.000 1.215 94 Y CB 0.916 39.444 38.460 0.114 0.000 1.221 94 Y HN 0.924 nan 8.280 nan 0.000 0.486 95 W N 3.703 125.134 121.300 0.219 0.000 2.137 95 W HA 0.274 4.934 4.660 0.001 0.000 0.344 95 W C -0.694 175.941 176.519 0.194 0.000 1.286 95 W CA -0.288 57.165 57.345 0.178 0.000 1.240 95 W CB 0.507 30.077 29.460 0.184 0.000 1.141 95 W HN 0.477 nan 8.180 nan 0.000 0.579 96 D N 4.105 124.247 120.400 -0.430 0.000 2.365 96 D HA 0.082 4.723 4.640 0.001 0.000 0.235 96 D C 1.219 177.166 176.300 -0.587 0.000 1.368 96 D CA -0.469 53.250 54.000 -0.470 0.000 1.001 96 D CB 0.860 41.601 40.800 -0.098 0.000 1.364 96 D HN 0.621 nan 8.370 nan 0.000 0.577 97 R N 1.984 121.938 120.500 -0.909 0.000 2.211 97 R HA -0.141 4.199 4.340 0.001 0.000 0.240 97 R C -0.043 176.209 176.300 -0.080 0.000 1.144 97 R CA 1.210 57.070 56.100 -0.401 0.000 0.992 97 R CB 0.001 30.077 30.300 -0.373 0.000 0.869 97 R HN 0.142 nan 8.270 nan 0.000 0.462 98 D N -0.037 120.303 120.400 -0.099 0.000 2.333 98 D HA 0.093 4.733 4.640 0.001 0.000 0.208 98 D C 0.740 177.050 176.300 0.017 0.000 0.984 98 D CA 0.625 54.612 54.000 -0.023 0.000 0.873 98 D CB 0.216 40.995 40.800 -0.035 0.000 0.935 98 D HN 0.210 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.619 119.600 0.032 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.343 55.300 0.072 0.000 0.988 99 M CB 0.000 32.648 32.600 0.080 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411