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 1n59_1_D 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 0.000 176.098 176.117 -0.032 0.000 1.063 1 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 1 I CB 0.000 37.936 38.000 -0.107 0.000 1.214 2 Q N 3.027 122.852 119.800 0.042 0.000 2.397 2 Q HA 0.646 4.986 4.340 -0.001 0.000 0.275 2 Q C -1.678 174.413 176.000 0.151 0.000 1.090 2 Q CA -1.136 54.749 55.803 0.137 0.000 0.809 2 Q CB 3.312 32.132 28.738 0.136 0.000 1.362 2 Q HN 0.553 nan 8.270 nan 0.000 0.431 3 K N 1.336 121.870 120.400 0.224 0.000 2.513 3 K HA 0.405 4.724 4.320 -0.001 0.000 0.251 3 K C -1.152 175.510 176.600 0.104 0.000 0.939 3 K CA -0.597 55.782 56.287 0.153 0.000 0.793 3 K CB 2.331 34.922 32.500 0.152 0.000 1.241 3 K HN 0.444 nan 8.250 nan 0.000 0.431 4 T N 4.491 119.069 114.554 0.040 0.000 2.907 4 T HA 0.187 4.536 4.350 -0.001 0.000 0.298 4 T C -1.982 172.655 174.700 -0.104 0.000 1.017 4 T CA -1.050 61.019 62.100 -0.051 0.000 1.118 4 T CB 0.508 69.373 68.868 -0.004 0.000 0.948 4 T HN 0.368 nan 8.240 nan 0.000 0.531 5 P HA 0.084 nan 4.420 nan 0.000 0.272 5 P C -0.880 176.352 177.300 -0.114 0.000 1.254 5 P CA -0.338 62.663 63.100 -0.164 0.000 0.795 5 P CB 0.604 32.118 31.700 -0.310 0.000 1.022 6 Q N 0.675 120.405 119.800 -0.116 0.000 2.533 6 Q HA 0.394 4.734 4.340 -0.001 0.000 0.251 6 Q C -0.490 175.463 176.000 -0.077 0.000 0.966 6 Q CA -0.328 55.423 55.803 -0.086 0.000 0.714 6 Q CB 0.955 29.637 28.738 -0.094 0.000 1.284 6 Q HN 0.462 nan 8.270 nan 0.000 0.478 7 I N 2.564 123.105 120.570 -0.049 0.000 2.311 7 I HA 0.076 4.245 4.170 -0.001 0.000 0.297 7 I C 0.334 176.484 176.117 0.055 0.000 1.131 7 I CA 0.087 61.377 61.300 -0.016 0.000 1.289 7 I CB 0.161 38.139 38.000 -0.036 0.000 1.446 7 I HN 0.215 nan 8.210 nan 0.000 0.524 8 Q N 5.183 125.057 119.800 0.124 0.000 2.241 8 Q HA 0.628 4.967 4.340 -0.001 0.000 0.254 8 Q C -0.891 175.307 176.000 0.330 0.000 0.917 8 Q CA -0.731 55.189 55.803 0.195 0.000 0.919 8 Q CB 2.822 31.659 28.738 0.166 0.000 1.237 8 Q HN 0.438 nan 8.270 nan 0.000 0.434 9 V N 3.064 123.184 119.914 0.343 0.000 2.604 9 V HA 0.671 4.790 4.120 -0.001 0.000 0.305 9 V C -1.056 175.373 176.094 0.559 0.000 1.043 9 V CA -0.869 61.647 62.300 0.360 0.000 0.888 9 V CB 0.722 32.682 31.823 0.228 0.000 0.995 9 V HN 0.778 nan 8.190 nan 0.000 0.429 10 Y N 0.935 121.286 120.300 0.085 0.000 2.687 10 Y HA 0.732 5.281 4.550 -0.001 0.000 0.338 10 Y C -0.404 175.485 175.900 -0.018 0.000 1.189 10 Y CA -1.267 56.921 58.100 0.147 0.000 1.097 10 Y CB 0.584 39.128 38.460 0.140 0.000 1.342 10 Y HN 0.660 nan 8.280 nan 0.000 0.461 11 S N 1.191 116.990 115.700 0.166 0.000 2.745 11 S HA 0.567 5.036 4.470 -0.001 0.000 0.292 11 S C 0.679 175.297 174.600 0.030 0.000 1.133 11 S CA -0.778 57.434 58.200 0.020 0.000 0.998 11 S CB 2.179 65.510 63.200 0.219 0.000 1.087 11 S HN 0.850 nan 8.310 nan 0.000 0.551 12 R N 0.485 120.935 120.500 -0.084 0.000 2.062 12 R HA 0.115 4.455 4.340 -0.001 0.000 0.226 12 R C -0.005 176.105 176.300 -0.317 0.000 1.125 12 R CA 1.329 57.276 56.100 -0.254 0.000 0.966 12 R CB -0.826 29.216 30.300 -0.429 0.000 0.861 12 R HN 0.793 nan 8.270 nan 0.000 0.433 13 H N -0.513 118.598 119.070 0.069 0.000 2.621 13 H HA 0.402 4.957 4.556 -0.001 0.000 0.360 13 H C -2.208 173.187 175.328 0.111 0.000 1.163 13 H CA -2.784 53.304 56.048 0.065 0.000 1.194 13 H CB 1.219 30.997 29.762 0.025 0.000 1.649 13 H HN -0.081 nan 8.280 nan 0.000 0.532 14 P HA 0.056 nan 4.420 nan 0.000 0.264 14 P C -2.426 174.988 177.300 0.188 0.000 1.193 14 P CA -0.879 62.333 63.100 0.186 0.000 0.763 14 P CB -0.206 31.567 31.700 0.122 0.000 0.810 15 P HA 0.116 nan 4.420 nan 0.000 0.267 15 P C -0.722 176.650 177.300 0.120 0.000 1.205 15 P CA 0.458 63.705 63.100 0.246 0.000 0.765 15 P CB 0.557 32.484 31.700 0.378 0.000 0.828 16 E N 2.122 122.365 120.200 0.072 0.000 2.281 16 E HA 0.210 4.559 4.350 -0.001 0.000 0.266 16 E C -0.882 175.724 176.600 0.011 0.000 0.893 16 E CA -0.859 55.560 56.400 0.031 0.000 0.798 16 E CB 0.959 30.664 29.700 0.008 0.000 1.245 16 E HN 0.354 nan 8.360 nan 0.000 0.410 17 N N 1.035 119.752 118.700 0.028 0.000 2.292 17 N HA 0.104 4.843 4.740 -0.001 0.000 0.258 17 N C 1.131 176.639 175.510 -0.002 0.000 1.261 17 N CA 1.836 54.901 53.050 0.026 0.000 0.845 17 N CB 0.320 38.830 38.487 0.038 0.000 1.064 17 N HN 0.857 nan 8.380 nan 0.000 0.471 18 G N 0.478 109.269 108.800 -0.014 0.000 2.168 18 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.263 18 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.263 18 G C 0.087 174.956 174.900 -0.052 0.000 0.977 18 G CA 0.410 45.494 45.100 -0.025 0.000 0.659 18 G HN 0.637 nan 8.290 nan 0.000 0.533 19 K N 0.857 121.209 120.400 -0.079 0.000 2.274 19 K HA 0.555 4.874 4.320 -0.001 0.000 0.262 19 K C -2.496 174.011 176.600 -0.155 0.000 0.961 19 K CA -2.363 53.866 56.287 -0.095 0.000 0.833 19 K CB 1.905 34.358 32.500 -0.079 0.000 1.102 19 K HN -0.047 nan 8.250 nan 0.000 0.436 20 P HA 0.073 nan 4.420 nan 0.000 0.267 20 P C -0.920 176.293 177.300 -0.144 0.000 1.200 20 P CA -0.082 62.927 63.100 -0.152 0.000 0.772 20 P CB 0.592 32.247 31.700 -0.074 0.000 0.855 21 N N 1.036 119.615 118.700 -0.201 0.000 3.449 21 N HA 0.498 5.238 4.740 -0.001 0.000 0.312 21 N C -1.799 173.730 175.510 0.032 0.000 1.582 21 N CA -0.474 52.520 53.050 -0.093 0.000 0.850 21 N CB 0.942 39.255 38.487 -0.289 0.000 1.822 21 N HN 0.128 nan 8.380 nan 0.000 0.577 22 I N 1.383 122.028 120.570 0.124 0.000 2.619 22 I HA 0.379 4.548 4.170 -0.001 0.000 0.292 22 I C -1.022 175.115 176.117 0.033 0.000 1.100 22 I CA -0.874 60.492 61.300 0.111 0.000 1.043 22 I CB 2.370 40.343 38.000 -0.045 0.000 1.239 22 I HN 0.327 nan 8.210 nan 0.000 0.420 23 L N 6.796 127.868 121.223 -0.253 0.000 2.309 23 L HA 0.548 4.887 4.340 -0.001 0.000 0.282 23 L C -0.766 175.829 176.870 -0.458 0.000 1.036 23 L CA 0.050 54.463 54.840 -0.712 0.000 0.806 23 L CB 0.978 42.244 42.059 -1.323 0.000 1.220 23 L HN 0.494 nan 8.230 nan 0.000 0.429 24 N N 3.489 121.874 118.700 -0.524 0.000 2.284 24 N HA 0.358 5.097 4.740 -0.001 0.000 0.300 24 N C -1.556 173.739 175.510 -0.358 0.000 1.047 24 N CA -0.326 52.425 53.050 -0.498 0.000 0.821 24 N CB 2.006 39.916 38.487 -0.962 0.000 1.337 24 N HN 0.627 nan 8.380 nan 0.000 0.482 25 c N 4.442 122.960 118.600 -0.136 0.000 2.362 25 c HA 0.358 4.927 4.570 -0.001 0.000 0.309 25 c C -0.799 173.396 174.090 0.175 0.000 1.110 25 c CA -0.708 55.631 56.329 0.016 0.000 1.485 25 c CB -1.591 40.900 42.510 -0.032 0.000 1.949 25 c HN 0.603 nan 8.230 nan 0.000 0.419 26 Y N 4.967 125.356 120.300 0.148 0.000 2.365 26 Y HA 0.572 5.122 4.550 -0.001 0.000 0.340 26 Y C -0.192 175.773 175.900 0.108 0.000 1.016 26 Y CA -0.261 57.946 58.100 0.178 0.000 1.196 26 Y CB 1.196 39.842 38.460 0.311 0.000 1.167 26 Y HN 0.503 nan 8.280 nan 0.000 0.509 27 V N 6.658 126.552 119.914 -0.032 0.000 2.357 27 V HA 0.511 4.631 4.120 -0.001 0.000 0.284 27 V C -0.054 175.906 176.094 -0.222 0.000 1.018 27 V CA -0.452 61.764 62.300 -0.139 0.000 0.841 27 V CB 1.261 32.989 31.823 -0.159 0.000 0.991 27 V HN 0.884 nan 8.190 nan 0.000 0.437 28 T N 0.918 115.283 114.554 -0.316 0.000 2.887 28 T HA 0.563 4.912 4.350 -0.001 0.000 0.292 28 T C -0.315 174.153 174.700 -0.386 0.000 1.087 28 T CA -0.670 61.063 62.100 -0.611 0.000 1.009 28 T CB 1.822 70.046 68.868 -1.074 0.000 1.203 28 T HN 0.643 nan 8.240 nan 0.000 0.518 29 Q N -0.001 119.376 119.800 -0.705 0.000 2.468 29 Q HA -0.166 4.173 4.340 -0.001 0.000 0.289 29 Q C -0.877 175.106 176.000 -0.028 0.000 1.299 29 Q CA 0.528 56.152 55.803 -0.297 0.000 0.838 29 Q CB -2.433 26.188 28.738 -0.195 0.000 1.195 29 Q HN 0.727 nan 8.270 nan 0.000 0.456 30 F N -2.113 117.797 119.950 -0.067 0.000 2.538 30 F HA 0.895 5.422 4.527 -0.001 0.000 0.325 30 F C -0.205 175.756 175.800 0.268 0.000 1.066 30 F CA -1.219 56.774 58.000 -0.013 0.000 0.946 30 F CB 1.639 40.500 39.000 -0.232 0.000 1.199 30 F HN 0.043 nan 8.300 nan 0.000 0.473 31 H N 1.900 121.222 119.070 0.421 0.000 3.087 31 H HA 0.376 4.932 4.556 -0.001 0.000 0.348 31 H C -3.025 172.579 175.328 0.460 0.000 1.092 31 H CA -1.759 54.542 56.048 0.423 0.000 1.285 31 H CB 3.180 33.113 29.762 0.285 0.000 1.875 31 H HN 0.510 nan 8.280 nan 0.000 0.512 32 P HA 0.126 nan 4.420 nan 0.000 0.274 32 P C -2.153 175.251 177.300 0.173 0.000 1.260 32 P CA -1.123 62.235 63.100 0.430 0.000 0.793 32 P CB 0.916 32.749 31.700 0.221 0.000 1.048 33 P HA -0.106 nan 4.420 nan 0.000 0.226 33 P C 0.495 177.789 177.300 -0.010 0.000 1.153 33 P CA 1.139 63.833 63.100 -0.676 0.000 0.777 33 P CB -0.346 30.554 31.700 -1.333 0.000 0.794 34 H N 0.816 119.857 119.070 -0.048 0.000 3.026 34 H HA 0.399 4.954 4.556 -0.001 0.000 0.289 34 H C -0.272 175.061 175.328 0.008 0.000 1.022 34 H CA 0.290 56.322 56.048 -0.028 0.000 1.477 34 H CB -0.661 29.064 29.762 -0.060 0.000 1.510 34 H HN 0.008 nan 8.280 nan 0.000 0.535 35 I N 3.650 123.941 120.570 -0.464 0.000 2.841 35 I HA 0.275 4.445 4.170 -0.001 0.000 0.298 35 I C -1.459 174.400 176.117 -0.430 0.000 1.304 35 I CA -0.777 60.274 61.300 -0.416 0.000 1.019 35 I CB 1.912 39.615 38.000 -0.494 0.000 1.282 35 I HN 0.702 nan 8.210 nan 0.000 0.432 36 E N 7.193 127.199 120.200 -0.323 0.000 2.176 36 E HA 0.603 4.952 4.350 -0.001 0.000 0.267 36 E C -1.724 174.769 176.600 -0.177 0.000 0.893 36 E CA -0.607 55.657 56.400 -0.225 0.000 0.761 36 E CB 1.445 31.043 29.700 -0.170 0.000 1.133 36 E HN 0.534 nan 8.360 nan 0.000 0.409 37 I N 4.051 124.533 120.570 -0.148 0.000 2.439 37 I HA 0.262 4.432 4.170 -0.001 0.000 0.285 37 I C -0.439 175.617 176.117 -0.102 0.000 1.021 37 I CA -0.567 60.656 61.300 -0.129 0.000 1.091 37 I CB 1.770 39.693 38.000 -0.129 0.000 1.242 37 I HN 0.448 nan 8.210 nan 0.000 0.439 38 Q N 6.065 125.807 119.800 -0.097 0.000 2.345 38 Q HA 0.664 5.004 4.340 -0.001 0.000 0.268 38 Q C -1.008 174.937 176.000 -0.092 0.000 1.054 38 Q CA -0.859 54.892 55.803 -0.086 0.000 0.835 38 Q CB 3.255 31.948 28.738 -0.075 0.000 1.339 38 Q HN 0.550 nan 8.270 nan 0.000 0.447 39 M N 2.914 122.462 119.600 -0.087 0.000 2.238 39 M HA 0.457 4.936 4.480 -0.001 0.000 0.350 39 M C -1.035 175.220 176.300 -0.075 0.000 1.138 39 M CA -0.493 54.754 55.300 -0.089 0.000 1.040 39 M CB 0.996 33.535 32.600 -0.100 0.000 1.639 39 M HN 0.365 nan 8.290 nan 0.000 0.451 40 L N 2.961 124.136 121.223 -0.080 0.000 2.334 40 L HA 0.611 4.950 4.340 -0.001 0.000 0.276 40 L C -0.318 176.477 176.870 -0.125 0.000 1.014 40 L CA -0.725 54.063 54.840 -0.087 0.000 0.815 40 L CB 1.778 43.780 42.059 -0.094 0.000 1.268 40 L HN 0.618 nan 8.230 nan 0.000 0.428 41 K N 3.165 123.459 120.400 -0.176 0.000 2.502 41 K HA 0.292 4.612 4.320 -0.001 0.000 0.254 41 K C -0.557 175.900 176.600 -0.239 0.000 0.947 41 K CA -0.515 55.539 56.287 -0.388 0.000 0.834 41 K CB 0.832 33.123 32.500 -0.348 0.000 1.112 41 K HN 0.676 nan 8.250 nan 0.000 0.427 42 N N 3.195 121.756 118.700 -0.231 0.000 2.727 42 N HA -0.218 4.521 4.740 -0.001 0.000 0.249 42 N C 0.578 176.058 175.510 -0.051 0.000 1.048 42 N CA 1.455 54.444 53.050 -0.102 0.000 0.714 42 N CB -1.338 37.096 38.487 -0.087 0.000 0.959 42 N HN 1.126 nan 8.380 nan 0.000 0.544 43 G N -1.119 107.659 108.800 -0.037 0.000 2.220 43 G HA2 -0.399 3.561 3.960 -0.001 0.000 0.269 43 G HA3 -0.399 3.561 3.960 -0.001 0.000 0.269 43 G C 0.146 175.026 174.900 -0.033 0.000 0.977 43 G CA 1.151 46.242 45.100 -0.015 0.000 0.634 43 G HN 0.643 nan 8.290 nan 0.000 0.539 44 K N 0.652 121.022 120.400 -0.050 0.000 2.098 44 K HA 0.503 4.822 4.320 -0.001 0.000 0.261 44 K C 0.485 177.054 176.600 -0.052 0.000 0.987 44 K CA -0.730 55.530 56.287 -0.044 0.000 0.916 44 K CB 0.636 33.112 32.500 -0.039 0.000 1.039 44 K HN 0.134 nan 8.250 nan 0.000 0.455 45 K N 3.829 124.204 120.400 -0.042 0.000 2.270 45 K HA 0.180 4.500 4.320 -0.001 0.000 0.276 45 K C -0.527 176.051 176.600 -0.036 0.000 1.023 45 K CA -0.335 55.926 56.287 -0.044 0.000 0.955 45 K CB 0.543 33.019 32.500 -0.040 0.000 0.975 45 K HN 0.505 nan 8.250 nan 0.000 0.471 46 I N 7.208 127.756 120.570 -0.036 0.000 2.342 46 I HA 0.122 4.291 4.170 -0.001 0.000 0.291 46 I C -1.146 174.954 176.117 -0.027 0.000 1.010 46 I CA -1.938 59.349 61.300 -0.021 0.000 1.308 46 I CB 1.420 39.414 38.000 -0.011 0.000 1.400 46 I HN 0.678 nan 8.210 nan 0.000 0.488 47 P HA -0.151 nan 4.420 nan 0.000 0.213 47 P C 0.505 177.790 177.300 -0.026 0.000 1.169 47 P CA 0.832 63.920 63.100 -0.020 0.000 0.885 47 P CB 0.094 31.788 31.700 -0.010 0.000 0.779 48 K N 1.916 122.305 120.400 -0.018 0.000 2.095 48 K HA 0.192 4.511 4.320 -0.001 0.000 0.258 48 K C -1.230 175.339 176.600 -0.050 0.000 1.120 48 K CA 0.198 56.470 56.287 -0.025 0.000 1.026 48 K CB -0.708 31.789 32.500 -0.006 0.000 1.256 48 K HN -0.092 nan 8.250 nan 0.000 0.360 49 V N 4.040 123.908 119.914 -0.077 0.000 2.577 49 V HA 0.246 4.366 4.120 -0.001 0.000 0.303 49 V C -0.676 175.314 176.094 -0.173 0.000 1.042 49 V CA -0.914 61.309 62.300 -0.129 0.000 0.872 49 V CB 1.925 33.677 31.823 -0.117 0.000 0.998 49 V HN 0.623 nan 8.190 nan 0.000 0.423 50 E N 5.085 125.097 120.200 -0.315 0.000 2.175 50 E HA 0.578 4.928 4.350 -0.001 0.000 0.278 50 E C -0.942 175.410 176.600 -0.414 0.000 0.969 50 E CA -0.760 55.416 56.400 -0.373 0.000 0.796 50 E CB 1.582 31.006 29.700 -0.460 0.000 1.104 50 E HN 0.409 nan 8.360 nan 0.000 0.395 51 M N 2.317 121.807 119.600 -0.183 0.000 2.238 51 M HA 0.420 4.899 4.480 -0.001 0.000 0.350 51 M C -0.222 176.081 176.300 0.005 0.000 1.138 51 M CA -0.491 54.764 55.300 -0.075 0.000 1.040 51 M CB 0.691 33.276 32.600 -0.026 0.000 1.639 51 M HN 0.685 nan 8.290 nan 0.000 0.451 52 S N 0.332 116.084 115.700 0.087 0.000 2.661 52 S HA 0.566 5.035 4.470 -0.001 0.000 0.268 52 S C -0.998 173.695 174.600 0.155 0.000 1.162 52 S CA -0.959 57.319 58.200 0.129 0.000 0.817 52 S CB 1.260 64.575 63.200 0.191 0.000 1.141 52 S HN 0.717 nan 8.310 nan 0.000 0.477 53 D N -0.286 120.184 120.400 0.117 0.000 2.723 53 D HA -0.150 4.489 4.640 -0.001 0.000 0.236 53 D C -0.095 176.291 176.300 0.145 0.000 1.138 53 D CA 1.298 55.364 54.000 0.110 0.000 0.676 53 D CB -1.315 39.555 40.800 0.116 0.000 1.069 53 D HN 0.714 nan 8.370 nan 0.000 0.430 54 M N 0.623 120.293 119.600 0.117 0.000 2.226 54 M HA 0.355 4.834 4.480 -0.001 0.000 0.324 54 M C 0.269 176.575 176.300 0.010 0.000 1.112 54 M CA 0.469 55.849 55.300 0.134 0.000 1.176 54 M CB 0.732 33.417 32.600 0.143 0.000 1.430 54 M HN 0.278 nan 8.290 nan 0.000 0.462 55 S N 2.207 117.898 115.700 -0.016 0.000 2.656 55 S HA 0.637 5.106 4.470 -0.001 0.000 0.265 55 S C -1.465 173.001 174.600 -0.223 0.000 1.110 55 S CA -1.018 57.003 58.200 -0.298 0.000 0.821 55 S CB 0.781 63.837 63.200 -0.240 0.000 1.099 55 S HN 0.652 nan 8.310 nan 0.000 0.471 56 F N 1.282 121.126 119.950 -0.176 0.000 2.671 56 F HA 0.897 5.424 4.527 -0.001 0.000 0.373 56 F C 0.929 176.516 175.800 -0.355 0.000 1.122 56 F CA -0.505 57.337 58.000 -0.262 0.000 1.082 56 F CB 0.965 39.817 39.000 -0.247 0.000 1.399 56 F HN 0.938 nan 8.300 nan 0.000 0.509 57 S N -1.113 114.529 115.700 -0.097 0.000 2.726 57 S HA 0.427 4.897 4.470 -0.001 0.000 0.308 57 S C 0.471 174.850 174.600 -0.368 0.000 1.115 57 S CA -0.911 57.154 58.200 -0.225 0.000 0.965 57 S CB 1.878 65.035 63.200 -0.071 0.000 1.145 57 S HN 0.633 nan 8.310 nan 0.000 0.532 58 K N 0.101 120.294 120.400 -0.346 0.000 2.360 58 K HA -0.122 4.198 4.320 -0.001 0.000 0.201 58 K C 1.126 177.398 176.600 -0.546 0.000 1.046 58 K CA 1.267 57.274 56.287 -0.468 0.000 0.945 58 K CB -0.130 32.211 32.500 -0.266 0.000 0.750 58 K HN 0.690 nan 8.250 nan 0.000 0.464 59 D N -0.997 119.210 120.400 -0.321 0.000 2.323 59 D HA -0.141 4.499 4.640 -0.001 0.000 0.209 59 D C -0.205 176.084 176.300 -0.019 0.000 0.973 59 D CA 0.534 54.452 54.000 -0.136 0.000 0.874 59 D CB 0.207 41.001 40.800 -0.010 0.000 0.930 59 D HN 0.335 nan 8.370 nan 0.000 0.521 60 W N 0.736 122.007 121.300 -0.048 0.000 2.279 60 W HA -0.249 4.411 4.660 -0.001 0.000 0.275 60 W C 0.243 176.614 176.519 -0.248 0.000 1.083 60 W CA 0.282 57.519 57.345 -0.180 0.000 0.504 60 W CB -2.398 26.979 29.460 -0.138 0.000 2.112 60 W HN 0.045 nan 8.180 nan 0.000 1.261 61 S N 0.130 115.866 115.700 0.059 0.000 2.586 61 S HA 0.700 5.170 4.470 -0.001 0.000 0.274 61 S C -0.262 174.250 174.600 -0.148 0.000 1.281 61 S CA -0.842 57.355 58.200 -0.005 0.000 1.035 61 S CB 1.018 64.275 63.200 0.095 0.000 0.962 61 S HN 0.056 nan 8.310 nan 0.000 0.512 62 F N 1.163 120.891 119.950 -0.369 0.000 2.389 62 F HA 0.471 4.998 4.527 -0.001 0.000 0.337 62 F C -0.095 175.465 175.800 -0.400 0.000 1.112 62 F CA -0.332 57.384 58.000 -0.475 0.000 1.192 62 F CB 0.455 38.820 39.000 -1.058 0.000 1.185 62 F HN 0.507 nan 8.300 nan 0.000 0.552 63 Y N 2.887 123.152 120.300 -0.058 0.000 2.421 63 Y HA 0.644 5.194 4.550 -0.001 0.000 0.339 63 Y C -0.403 175.604 175.900 0.178 0.000 0.996 63 Y CA -1.236 56.873 58.100 0.015 0.000 1.046 63 Y CB 1.880 40.323 38.460 -0.027 0.000 1.226 63 Y HN 0.442 nan 8.280 nan 0.000 0.445 64 I N 3.817 124.600 120.570 0.355 0.000 2.827 64 I HA 0.517 4.686 4.170 -0.001 0.000 0.298 64 I C -2.035 174.294 176.117 0.354 0.000 1.235 64 I CA -1.153 60.356 61.300 0.348 0.000 1.021 64 I CB 2.255 40.447 38.000 0.319 0.000 1.259 64 I HN 0.570 nan 8.210 nan 0.000 0.427 65 L N 6.509 127.949 121.223 0.362 0.000 2.334 65 L HA 0.916 5.255 4.340 -0.001 0.000 0.273 65 L C -0.963 176.014 176.870 0.179 0.000 1.013 65 L CA -0.142 54.913 54.840 0.358 0.000 0.816 65 L CB 1.737 43.992 42.059 0.327 0.000 1.278 65 L HN 0.642 nan 8.230 nan 0.000 0.431 66 A N 2.407 125.291 122.820 0.107 0.000 2.359 66 A HA 0.767 5.086 4.320 -0.001 0.000 0.303 66 A C -1.461 176.086 177.584 -0.062 0.000 1.066 66 A CA -0.392 51.614 52.037 -0.051 0.000 0.730 66 A CB 0.622 19.581 19.000 -0.068 0.000 1.211 66 A HN 1.004 nan 8.150 nan 0.000 0.439 67 H N -0.779 118.237 119.070 -0.091 0.000 2.931 67 H HA 0.939 5.495 4.556 -0.001 0.000 0.331 67 H C -0.422 174.832 175.328 -0.123 0.000 1.273 67 H CA -0.398 55.563 56.048 -0.144 0.000 1.171 67 H CB 1.914 31.588 29.762 -0.146 0.000 1.898 67 H HN 0.674 nan 8.280 nan 0.000 0.562 68 T N -0.643 113.912 114.554 0.002 0.000 3.003 68 T HA 0.221 4.570 4.350 -0.001 0.000 0.354 68 T C -1.480 173.241 174.700 0.036 0.000 1.651 68 T CA -0.825 61.265 62.100 -0.018 0.000 1.103 68 T CB 1.269 70.086 68.868 -0.086 0.000 1.450 68 T HN 0.761 nan 8.240 nan 0.000 0.484 69 E N 1.946 122.192 120.200 0.077 0.000 2.366 69 E HA 0.619 4.969 4.350 -0.001 0.000 0.266 69 E C -0.529 176.196 176.600 0.208 0.000 1.051 69 E CA -0.156 56.316 56.400 0.119 0.000 0.884 69 E CB 0.622 30.366 29.700 0.072 0.000 1.006 69 E HN 0.482 nan 8.360 nan 0.000 0.417 70 F N -1.534 118.352 119.950 -0.107 0.000 2.770 70 F HA 0.436 4.962 4.527 -0.001 0.000 0.313 70 F C -1.528 174.206 175.800 -0.111 0.000 1.154 70 F CA -0.987 56.939 58.000 -0.123 0.000 0.923 70 F CB 1.136 39.973 39.000 -0.272 0.000 1.301 70 F HN 0.145 nan 8.300 nan 0.000 0.449 71 T N 4.208 118.561 114.554 -0.334 0.000 2.934 71 T HA 0.448 4.797 4.350 -0.001 0.000 0.328 71 T C -2.813 171.737 174.700 -0.251 0.000 1.068 71 T CA -1.089 60.773 62.100 -0.398 0.000 1.018 71 T CB 1.221 70.012 68.868 -0.128 0.000 1.009 71 T HN 0.511 nan 8.240 nan 0.000 0.471 72 P HA 0.233 nan 4.420 nan 0.000 0.268 72 P C -0.398 176.998 177.300 0.162 0.000 1.208 72 P CA -0.016 63.136 63.100 0.087 0.000 0.777 72 P CB 0.700 32.511 31.700 0.185 0.000 0.875 73 T N 0.559 115.283 114.554 0.285 0.000 2.865 73 T HA 0.149 4.498 4.350 -0.001 0.000 0.294 73 T C 0.924 175.740 174.700 0.194 0.000 1.119 73 T CA -0.159 62.059 62.100 0.196 0.000 1.007 73 T CB 2.016 71.001 68.868 0.195 0.000 1.225 73 T HN 0.306 nan 8.240 nan 0.000 0.515 74 E N 0.618 120.892 120.200 0.123 0.000 2.158 74 E HA -0.066 4.284 4.350 -0.001 0.000 0.191 74 E C 2.123 178.783 176.600 0.099 0.000 0.982 74 E CA 1.882 58.339 56.400 0.096 0.000 0.823 74 E CB -0.061 29.673 29.700 0.058 0.000 0.766 74 E HN 0.735 nan 8.360 nan 0.000 0.468 75 T N -1.972 112.643 114.554 0.102 0.000 2.976 75 T HA 0.003 4.352 4.350 -0.001 0.000 0.257 75 T C 0.590 175.355 174.700 0.109 0.000 1.051 75 T CA 0.116 62.266 62.100 0.084 0.000 1.141 75 T CB -0.304 68.601 68.868 0.061 0.000 0.881 75 T HN -0.114 nan 8.240 nan 0.000 0.461 76 D N 2.504 122.999 120.400 0.159 0.000 2.506 76 D HA 0.180 4.820 4.640 -0.001 0.000 0.234 76 D C -0.453 175.969 176.300 0.203 0.000 1.143 76 D CA 0.819 54.911 54.000 0.154 0.000 0.871 76 D CB 0.806 41.777 40.800 0.285 0.000 1.190 76 D HN 0.277 nan 8.370 nan 0.000 0.459 77 T N 2.412 116.966 114.554 0.000 0.000 2.840 77 T HA 0.350 4.699 4.350 -0.001 0.000 0.287 77 T C -0.699 173.938 174.700 -0.105 0.000 0.991 77 T CA -0.517 61.650 62.100 0.111 0.000 0.964 77 T CB 0.412 69.345 68.868 0.108 0.000 0.954 77 T HN 0.094 nan 8.240 nan 0.000 0.438 78 Y N 1.398 121.865 120.300 0.278 0.000 2.409 78 Y HA 0.772 5.321 4.550 -0.001 0.000 0.339 78 Y C 0.352 176.312 175.900 0.099 0.000 1.033 78 Y CA -0.856 57.305 58.100 0.101 0.000 1.094 78 Y CB 1.782 40.168 38.460 -0.124 0.000 1.210 78 Y HN 0.832 nan 8.280 nan 0.000 0.456 79 A N 0.729 123.584 122.820 0.058 0.000 2.609 79 A HA 0.684 5.003 4.320 -0.001 0.000 0.291 79 A C -1.878 175.624 177.584 -0.137 0.000 1.096 79 A CA -0.744 51.231 52.037 -0.103 0.000 0.684 79 A CB 1.194 19.960 19.000 -0.390 0.000 1.282 79 A HN 0.812 nan 8.150 nan 0.000 0.412 80 c N 0.875 119.373 118.600 -0.171 0.000 2.340 80 c HA 0.806 5.376 4.570 -0.001 0.000 0.323 80 c C -0.072 173.922 174.090 -0.161 0.000 1.260 80 c CA -0.429 55.819 56.329 -0.135 0.000 1.464 80 c CB 0.183 42.643 42.510 -0.083 0.000 2.156 80 c HN 0.854 nan 8.230 nan 0.000 0.476 81 R N 4.763 125.178 120.500 -0.142 0.000 2.343 81 R HA 0.770 5.110 4.340 -0.001 0.000 0.320 81 R C -1.602 174.631 176.300 -0.112 0.000 0.956 81 R CA -0.317 55.706 56.100 -0.128 0.000 0.836 81 R CB 1.393 31.623 30.300 -0.116 0.000 1.151 81 R HN 0.630 nan 8.270 nan 0.000 0.450 82 V N 4.623 124.472 119.914 -0.108 0.000 2.540 82 V HA 0.368 4.488 4.120 -0.001 0.000 0.302 82 V C -0.547 175.491 176.094 -0.093 0.000 1.035 82 V CA -0.784 61.441 62.300 -0.124 0.000 0.873 82 V CB 1.948 33.677 31.823 -0.157 0.000 0.992 82 V HN 0.679 nan 8.190 nan 0.000 0.428 83 K N 4.232 124.574 120.400 -0.097 0.000 2.358 83 K HA 0.548 4.867 4.320 -0.001 0.000 0.260 83 K C -1.114 175.467 176.600 -0.032 0.000 0.956 83 K CA -0.550 55.702 56.287 -0.058 0.000 0.834 83 K CB 0.781 33.240 32.500 -0.068 0.000 1.102 83 K HN 0.923 nan 8.250 nan 0.000 0.431 84 H N 2.023 121.029 119.070 -0.107 0.000 3.046 84 H HA 0.055 4.610 4.556 -0.001 0.000 0.361 84 H C -0.866 174.452 175.328 -0.018 0.000 1.235 84 H CA -0.406 55.587 56.048 -0.093 0.000 1.146 84 H CB 2.219 31.903 29.762 -0.131 0.000 1.859 84 H HN 0.762 nan 8.280 nan 0.000 0.548 85 D N 1.617 121.638 120.400 -0.631 0.000 2.358 85 D HA -0.074 4.565 4.640 -0.001 0.000 0.241 85 D C 0.848 177.060 176.300 -0.146 0.000 1.094 85 D CA 1.126 54.925 54.000 -0.334 0.000 0.907 85 D CB 0.131 40.747 40.800 -0.307 0.000 0.893 85 D HN 0.398 nan 8.370 nan 0.000 0.528 86 S N -1.529 114.242 115.700 0.117 0.000 2.603 86 S HA 0.288 4.757 4.470 -0.001 0.000 0.232 86 S C 0.366 175.059 174.600 0.155 0.000 1.016 86 S CA -0.703 57.623 58.200 0.211 0.000 0.976 86 S CB -0.071 63.343 63.200 0.357 0.000 0.921 86 S HN 0.098 nan 8.310 nan 0.000 0.516 87 M N 1.453 121.131 119.600 0.130 0.000 2.259 87 M HA 0.580 5.060 4.480 -0.001 0.000 0.304 87 M C 0.603 176.928 176.300 0.042 0.000 1.019 87 M CA -0.539 54.805 55.300 0.073 0.000 0.922 87 M CB 2.115 34.753 32.600 0.063 0.000 1.600 87 M HN 0.140 nan 8.290 nan 0.000 0.433 88 A N 2.349 125.186 122.820 0.029 0.000 2.206 88 A HA 0.098 4.417 4.320 -0.001 0.000 0.211 88 A C 0.390 177.983 177.584 0.014 0.000 1.158 88 A CA 0.955 53.003 52.037 0.018 0.000 0.761 88 A CB 0.015 19.024 19.000 0.015 0.000 0.801 88 A HN 0.821 nan 8.150 nan 0.000 0.473 89 E N -0.161 120.048 120.200 0.016 0.000 2.275 89 E HA 0.341 4.690 4.350 -0.001 0.000 0.270 89 E C -2.882 173.722 176.600 0.007 0.000 0.882 89 E CA -2.367 54.040 56.400 0.011 0.000 0.758 89 E CB 1.556 31.264 29.700 0.013 0.000 1.195 89 E HN -0.044 nan 8.360 nan 0.000 0.419 90 P HA -0.080 nan 4.420 nan 0.000 0.258 90 P C -0.871 176.420 177.300 -0.016 0.000 1.187 90 P CA 0.489 63.580 63.100 -0.016 0.000 0.767 90 P CB 0.245 31.931 31.700 -0.023 0.000 0.770 91 K N 2.890 123.275 120.400 -0.024 0.000 2.258 91 K HA 0.314 4.634 4.320 -0.001 0.000 0.284 91 K C -0.482 176.087 176.600 -0.052 0.000 1.051 91 K CA -0.197 56.076 56.287 -0.022 0.000 0.923 91 K CB 0.465 32.953 32.500 -0.021 0.000 1.046 91 K HN 0.303 nan 8.250 nan 0.000 0.474 92 T N 2.659 117.182 114.554 -0.052 0.000 2.855 92 T HA 0.398 4.747 4.350 -0.001 0.000 0.281 92 T C -1.071 173.547 174.700 -0.136 0.000 1.007 92 T CA -0.608 61.404 62.100 -0.146 0.000 1.009 92 T CB 1.581 70.315 68.868 -0.223 0.000 0.983 92 T HN 0.288 nan 8.240 nan 0.000 0.455 93 V N 3.336 123.129 119.914 -0.202 0.000 2.531 93 V HA 0.456 4.575 4.120 -0.001 0.000 0.301 93 V C -1.219 174.803 176.094 -0.120 0.000 1.034 93 V CA -0.917 61.347 62.300 -0.059 0.000 0.865 93 V CB 1.323 33.153 31.823 0.011 0.000 0.995 93 V HN 0.794 nan 8.190 nan 0.000 0.424 94 Y N 1.972 122.332 120.300 0.099 0.000 2.392 94 Y HA 0.441 4.991 4.550 -0.001 0.000 0.323 94 Y C -0.108 175.931 175.900 0.232 0.000 1.291 94 Y CA -0.468 57.719 58.100 0.145 0.000 1.345 94 Y CB 0.801 39.326 38.460 0.108 0.000 1.320 94 Y HN 0.706 nan 8.280 nan 0.000 0.518 95 W N 2.910 124.350 121.300 0.234 0.000 2.322 95 W HA 0.265 4.924 4.660 -0.001 0.000 0.307 95 W C -0.832 175.789 176.519 0.170 0.000 1.220 95 W CA -1.129 56.319 57.345 0.171 0.000 1.210 95 W CB 0.638 30.189 29.460 0.152 0.000 1.223 95 W HN 0.345 nan 8.180 nan 0.000 0.511 96 D N 5.760 126.072 120.400 -0.147 0.000 2.477 96 D HA 0.172 4.811 4.640 -0.001 0.000 0.239 96 D C 1.154 177.146 176.300 -0.513 0.000 1.102 96 D CA -0.222 53.617 54.000 -0.267 0.000 0.901 96 D CB 0.635 41.400 40.800 -0.057 0.000 1.026 96 D HN 0.559 nan 8.370 nan 0.000 0.515 97 R N 1.310 121.314 120.500 -0.827 0.000 2.211 97 R HA -0.101 4.239 4.340 -0.001 0.000 0.240 97 R C 0.297 176.439 176.300 -0.263 0.000 1.144 97 R CA 0.977 56.662 56.100 -0.692 0.000 0.992 97 R CB 0.235 30.157 30.300 -0.630 0.000 0.869 97 R HN 0.281 nan 8.270 nan 0.000 0.462 98 D N -0.248 120.035 120.400 -0.194 0.000 2.363 98 D HA 0.050 4.689 4.640 -0.001 0.000 0.214 98 D C 0.651 176.921 176.300 -0.051 0.000 1.093 98 D CA 0.015 53.959 54.000 -0.093 0.000 0.837 98 D CB 0.184 40.936 40.800 -0.079 0.000 0.948 98 D HN 0.196 nan 8.370 nan 0.000 0.507 99 M N 0.000 119.574 119.600 -0.043 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 99 M CB 0.000 32.615 32.600 0.026 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411