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 1ddh_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 Q N 1.279 121.173 119.800 0.156 0.000 2.605 2 Q HA 0.477 4.816 4.340 -0.001 0.000 0.228 2 Q C -1.434 174.706 176.000 0.233 0.000 0.805 2 Q CA -0.281 55.677 55.803 0.258 0.000 0.894 2 Q CB 1.820 30.650 28.738 0.154 0.000 1.469 2 Q HN 0.678 nan 8.270 nan 0.000 0.445 3 K N 0.985 121.557 120.400 0.287 0.000 2.098 3 K HA 0.637 4.956 4.320 -0.001 0.000 0.261 3 K C -0.196 176.564 176.600 0.267 0.000 0.987 3 K CA -0.182 56.246 56.287 0.235 0.000 0.916 3 K CB 0.925 nan 32.500 nan 0.000 1.039 3 K HN 0.544 nan 8.250 nan 0.000 0.455 4 T N 3.643 118.317 114.554 0.200 0.000 2.817 4 T HA 0.382 4.731 4.350 -0.001 0.000 0.293 4 T C -2.253 172.525 174.700 0.130 0.000 0.964 4 T CA -1.276 60.930 62.100 0.178 0.000 1.085 4 T CB 1.062 70.008 68.868 0.130 0.000 0.921 4 T HN 0.591 nan 8.240 nan 0.000 0.502 5 P HA 0.260 nan 4.420 nan 0.000 0.271 5 P C -0.626 176.633 177.300 -0.068 0.000 1.226 5 P CA -0.135 62.923 63.100 -0.070 0.000 0.765 5 P CB 0.230 31.727 31.700 -0.338 0.000 0.835 6 Q N 4.772 124.532 119.800 -0.066 0.000 2.456 6 Q HA 0.383 4.722 4.340 -0.001 0.000 0.234 6 Q C 0.330 176.285 176.000 -0.075 0.000 1.061 6 Q CA -0.555 55.225 55.803 -0.038 0.000 0.896 6 Q CB -0.532 nan 28.738 nan 0.000 1.233 6 Q HN 0.510 nan 8.270 nan 0.000 0.506 7 I N 1.014 121.550 120.570 -0.056 0.000 2.882 7 I HA 0.220 4.390 4.170 -0.001 0.000 0.286 7 I C 0.570 176.725 176.117 0.063 0.000 1.139 7 I CA -0.199 61.081 61.300 -0.033 0.000 1.379 7 I CB 1.100 39.084 38.000 -0.028 0.000 1.410 7 I HN 0.634 nan 8.210 nan 0.000 0.594 8 Q N 4.330 124.216 119.800 0.145 0.000 2.334 8 Q HA 0.351 4.690 4.340 -0.001 0.000 0.249 8 Q C -1.596 174.619 176.000 0.358 0.000 0.909 8 Q CA -0.484 55.484 55.803 0.276 0.000 0.823 8 Q CB 2.669 31.625 28.738 0.364 0.000 1.353 8 Q HN 0.391 nan 8.270 nan 0.000 0.433 9 V N 4.375 124.466 119.914 0.294 0.000 2.294 9 V HA 0.407 4.527 4.120 -0.001 0.000 0.272 9 V C -0.766 175.552 176.094 0.373 0.000 1.027 9 V CA -0.406 62.010 62.300 0.194 0.000 0.823 9 V CB -0.705 31.189 31.823 0.119 0.000 1.030 9 V HN 0.646 nan 8.190 nan 0.000 0.457 10 Y N 2.050 122.405 120.300 0.092 0.000 2.857 10 Y HA 0.899 5.449 4.550 0.001 0.000 0.318 10 Y C -0.053 175.855 175.900 0.013 0.000 1.313 10 Y CA -1.604 56.609 58.100 0.188 0.000 1.117 10 Y CB 1.113 39.676 38.460 0.173 0.000 1.344 10 Y HN 0.266 nan 8.280 nan 0.000 0.525 11 S N 0.136 116.042 115.700 0.343 0.000 2.536 11 S HA 0.421 4.891 4.470 -0.001 0.000 0.298 11 S C 0.458 175.202 174.600 0.240 0.000 1.083 11 S CA -1.054 57.239 58.200 0.155 0.000 0.995 11 S CB 2.077 65.479 63.200 0.336 0.000 1.058 11 S HN 0.754 nan 8.310 nan 0.000 0.488 12 R N 0.656 121.219 120.500 0.104 0.000 2.148 12 R HA 0.016 4.356 4.340 -0.001 0.000 0.227 12 R C -0.152 176.407 176.300 0.431 0.000 1.103 12 R CA 1.180 57.395 56.100 0.192 0.000 0.983 12 R CB 0.068 30.393 30.300 0.042 0.000 0.874 12 R HN 0.737 nan 8.270 nan 0.000 0.451 13 H N -0.991 118.133 119.070 0.089 0.000 2.821 13 H HA 0.310 4.866 4.556 -0.001 0.000 0.373 13 H C -2.487 172.906 175.328 0.109 0.000 1.165 13 H CA -2.925 53.165 56.048 0.070 0.000 1.154 13 H CB 2.076 31.852 29.762 0.023 0.000 1.765 13 H HN -0.053 nan 8.280 nan 0.000 0.549 14 P HA -0.028 nan 4.420 nan 0.000 0.262 14 P C -2.329 175.074 177.300 0.171 0.000 1.199 14 P CA -0.722 62.479 63.100 0.168 0.000 0.763 14 P CB -0.095 31.664 31.700 0.098 0.000 0.790 15 P HA -0.012 nan 4.420 nan 0.000 0.262 15 P C -0.589 176.779 177.300 0.113 0.000 1.182 15 P CA 0.713 63.948 63.100 0.225 0.000 0.761 15 P CB 0.823 32.728 31.700 0.341 0.000 0.795 16 E N 2.138 122.379 120.200 0.068 0.000 2.317 16 E HA 0.162 4.512 4.350 -0.001 0.000 0.270 16 E C -0.709 175.900 176.600 0.014 0.000 0.899 16 E CA -0.857 55.563 56.400 0.034 0.000 0.814 16 E CB 0.948 30.661 29.700 0.021 0.000 1.296 16 E HN 0.350 nan 8.360 nan 0.000 0.404 17 N N 1.532 120.249 118.700 0.028 0.000 2.374 17 N HA 0.001 4.741 4.740 -0.001 0.000 0.269 17 N C 1.042 176.554 175.510 0.004 0.000 1.310 17 N CA 1.627 54.693 53.050 0.027 0.000 0.877 17 N CB 0.818 39.328 38.487 0.037 0.000 1.096 17 N HN 0.960 nan 8.380 nan 0.000 0.484 18 G N -0.259 108.531 108.800 -0.017 0.000 2.279 18 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.223 18 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.223 18 G C 0.324 175.193 174.900 -0.052 0.000 1.015 18 G CA 0.356 45.441 45.100 -0.024 0.000 0.621 18 G HN 0.872 nan 8.290 nan 0.000 0.506 19 K N 1.731 122.093 120.400 -0.062 0.000 2.273 19 K HA 0.726 5.045 4.320 -0.001 0.000 0.287 19 K C -1.494 175.014 176.600 -0.153 0.000 1.089 19 K CA -0.860 55.383 56.287 -0.073 0.000 0.909 19 K CB -0.184 nan 32.500 nan 0.000 1.123 19 K HN 0.347 nan 8.250 nan 0.000 0.473 20 P HA -0.004 nan 4.420 nan 0.000 0.271 20 P C -0.217 176.894 177.300 -0.316 0.000 1.212 20 P CA -0.122 62.837 63.100 -0.235 0.000 0.788 20 P CB 0.432 32.049 31.700 -0.138 0.000 0.865 21 N N -0.321 118.128 118.700 -0.418 0.000 3.427 21 N HA 0.380 5.120 4.740 -0.001 0.000 0.313 21 N C -1.759 173.593 175.510 -0.263 0.000 1.491 21 N CA -0.338 52.445 53.050 -0.444 0.000 0.870 21 N CB 0.616 38.780 38.487 -0.538 0.000 1.763 21 N HN 0.114 nan 8.380 nan 0.000 0.502 22 I N 1.548 122.025 120.570 -0.156 0.000 2.582 22 I HA 0.442 4.611 4.170 -0.001 0.000 0.292 22 I C -0.674 175.455 176.117 0.019 0.000 1.066 22 I CA -0.481 60.809 61.300 -0.018 0.000 1.053 22 I CB 2.579 40.497 38.000 -0.136 0.000 1.241 22 I HN 0.313 nan 8.210 nan 0.000 0.421 23 L N 6.133 127.266 121.223 -0.151 0.000 2.298 23 L HA 0.556 4.895 4.340 -0.001 0.000 0.284 23 L C -1.188 175.427 176.870 -0.424 0.000 1.013 23 L CA -0.520 53.986 54.840 -0.557 0.000 0.824 23 L CB 0.822 42.197 42.059 -1.141 0.000 1.221 23 L HN 0.595 nan 8.230 nan 0.000 0.418 24 N N 3.108 121.463 118.700 -0.576 0.000 2.443 24 N HA 0.281 5.020 4.740 -0.001 0.000 0.295 24 N C -0.588 174.611 175.510 -0.518 0.000 1.076 24 N CA -0.383 52.325 53.050 -0.571 0.000 0.919 24 N CB 1.928 39.870 38.487 -0.908 0.000 1.176 24 N HN 0.530 nan 8.380 nan 0.000 0.487 25 c N 3.526 121.998 118.600 -0.214 0.000 2.624 25 c HA 0.277 4.847 4.570 -0.001 0.000 0.263 25 c C -0.247 173.876 174.090 0.056 0.000 1.587 25 c CA -0.775 55.505 56.329 -0.083 0.000 1.718 25 c CB -2.287 40.163 42.510 -0.101 0.000 3.050 25 c HN 0.652 nan 8.230 nan 0.000 0.517 26 Y N 2.197 122.515 120.300 0.029 0.000 2.847 26 Y HA 0.231 4.780 4.550 -0.001 0.000 0.370 26 Y C 0.035 175.978 175.900 0.071 0.000 1.335 26 Y CA 1.069 59.247 58.100 0.129 0.000 1.693 26 Y CB 0.118 38.761 38.460 0.306 0.000 1.209 26 Y HN 0.331 nan 8.280 nan 0.000 0.517 27 V N 7.139 126.888 119.914 -0.276 0.000 2.472 27 V HA 0.566 4.685 4.120 -0.001 0.000 0.290 27 V C 0.282 176.047 176.094 -0.548 0.000 1.037 27 V CA 0.098 62.138 62.300 -0.435 0.000 0.908 27 V CB 1.613 33.109 31.823 -0.546 0.000 0.985 27 V HN 0.900 nan 8.190 nan 0.000 0.454 28 T N 1.326 115.632 114.554 -0.414 0.000 2.618 28 T HA 0.314 4.663 4.350 -0.001 0.000 0.286 28 T C -0.116 174.670 174.700 0.143 0.000 1.027 28 T CA -0.285 61.738 62.100 -0.128 0.000 1.063 28 T CB 1.593 70.281 68.868 -0.299 0.000 1.440 28 T HN 0.479 nan 8.240 nan 0.000 0.505 29 Q N 0.133 120.072 119.800 0.231 0.000 2.370 29 Q HA -0.158 4.182 4.340 -0.001 0.000 0.266 29 Q C -0.619 175.577 176.000 0.326 0.000 1.094 29 Q CA 0.909 56.855 55.803 0.239 0.000 0.972 29 Q CB -1.939 26.878 28.738 0.132 0.000 1.413 29 Q HN 0.597 nan 8.270 nan 0.000 0.536 30 F N -1.458 118.529 119.950 0.062 0.000 2.522 30 F HA 0.781 5.307 4.527 -0.001 0.000 0.324 30 F C -0.473 175.404 175.800 0.129 0.000 1.077 30 F CA -1.704 56.275 58.000 -0.035 0.000 0.944 30 F CB 1.474 40.244 39.000 -0.384 0.000 1.175 30 F HN 0.037 nan 8.300 nan 0.000 0.468 31 H N 3.382 122.414 119.070 -0.062 0.000 2.974 31 H HA 0.437 4.993 4.556 -0.001 0.000 0.366 31 H C -3.310 172.154 175.328 0.227 0.000 1.155 31 H CA -1.985 54.039 56.048 -0.040 0.000 1.186 31 H CB 3.272 33.082 29.762 0.079 0.000 1.799 31 H HN 0.538 nan 8.280 nan 0.000 0.541 32 P HA 0.118 nan 4.420 nan 0.000 0.275 32 P C -2.204 174.581 177.300 -0.858 0.000 1.266 32 P CA -1.167 61.229 63.100 -1.173 0.000 0.793 32 P CB 0.549 31.870 31.700 -0.632 0.000 1.074 33 P HA -0.110 nan 4.420 nan 0.000 0.236 33 P C 0.284 177.132 177.300 -0.754 0.000 1.172 33 P CA 1.250 63.481 63.100 -1.447 0.000 0.759 33 P CB -0.201 30.473 31.700 -1.710 0.000 0.843 34 H N 0.249 119.117 119.070 -0.335 0.000 2.511 34 H HA 0.513 5.068 4.556 -0.001 0.000 0.346 34 H C 0.393 175.814 175.328 0.155 0.000 1.128 34 H CA -0.088 55.898 56.048 -0.103 0.000 1.342 34 H CB 1.810 31.498 29.762 -0.123 0.000 1.470 34 H HN 0.075 nan 8.280 nan 0.000 0.546 35 I N 0.995 121.744 120.570 0.300 0.000 2.836 35 I HA 0.121 4.290 4.170 -0.001 0.000 0.298 35 I C -1.494 174.725 176.117 0.170 0.000 1.600 35 I CA -0.453 61.058 61.300 0.352 0.000 0.972 35 I CB 2.505 40.822 38.000 0.528 0.000 1.385 35 I HN 0.603 nan 8.210 nan 0.000 0.520 36 E N 6.096 126.361 120.200 0.109 0.000 2.241 36 E HA 0.575 4.924 4.350 -0.001 0.000 0.263 36 E C -1.438 175.165 176.600 0.006 0.000 0.882 36 E CA -0.545 55.883 56.400 0.046 0.000 0.769 36 E CB 2.801 32.522 29.700 0.034 0.000 1.185 36 E HN 0.358 nan 8.360 nan 0.000 0.415 37 I N 2.576 123.136 120.570 -0.017 0.000 2.418 37 I HA 0.260 4.429 4.170 -0.001 0.000 0.287 37 I C -0.559 175.525 176.117 -0.055 0.000 1.008 37 I CA -0.541 60.730 61.300 -0.048 0.000 1.104 37 I CB 1.838 39.799 38.000 -0.065 0.000 1.264 37 I HN 0.349 nan 8.210 nan 0.000 0.438 38 Q N 6.230 125.991 119.800 -0.065 0.000 2.330 38 Q HA 0.548 4.888 4.340 -0.001 0.000 0.269 38 Q C -1.119 174.826 176.000 -0.092 0.000 1.022 38 Q CA -0.703 55.057 55.803 -0.070 0.000 0.796 38 Q CB 2.244 30.946 28.738 -0.060 0.000 1.271 38 Q HN 0.537 nan 8.270 nan 0.000 0.450 39 M N 4.932 124.475 119.600 -0.095 0.000 2.080 39 M HA 0.360 4.840 4.480 -0.001 0.000 0.350 39 M C -1.127 175.115 176.300 -0.097 0.000 1.173 39 M CA -0.333 54.901 55.300 -0.110 0.000 1.052 39 M CB 0.449 32.976 32.600 -0.123 0.000 1.577 39 M HN 0.464 nan 8.290 nan 0.000 0.455 40 L N 3.688 124.840 121.223 -0.118 0.000 2.317 40 L HA 0.555 4.895 4.340 -0.001 0.000 0.281 40 L C 0.061 176.825 176.870 -0.175 0.000 1.024 40 L CA -0.620 54.142 54.840 -0.129 0.000 0.810 40 L CB 1.514 43.486 42.059 -0.146 0.000 1.240 40 L HN 0.591 nan 8.230 nan 0.000 0.427 41 K N 3.643 123.915 120.400 -0.213 0.000 2.521 41 K HA 0.284 4.604 4.320 -0.001 0.000 0.248 41 K C -0.703 175.723 176.600 -0.290 0.000 0.978 41 K CA -0.445 55.580 56.287 -0.437 0.000 0.947 41 K CB 0.483 32.717 32.500 -0.443 0.000 1.165 41 K HN 0.652 nan 8.250 nan 0.000 0.445 42 N N 3.295 121.852 118.700 -0.238 0.000 2.771 42 N HA -0.169 4.570 4.740 -0.001 0.000 0.249 42 N C 0.561 176.039 175.510 -0.052 0.000 1.069 42 N CA 1.421 54.411 53.050 -0.100 0.000 0.688 42 N CB -1.409 37.020 38.487 -0.097 0.000 0.928 42 N HN 1.084 nan 8.380 nan 0.000 0.551 43 G N -1.230 107.547 108.800 -0.039 0.000 2.550 43 G HA2 -0.413 3.547 3.960 -0.001 0.000 0.233 43 G HA3 -0.413 3.547 3.960 -0.001 0.000 0.233 43 G C 0.326 175.198 174.900 -0.046 0.000 1.170 43 G CA 0.982 46.068 45.100 -0.023 0.000 0.693 43 G HN 0.539 nan 8.290 nan 0.000 0.512 44 K N 1.585 121.953 120.400 -0.054 0.000 2.180 44 K HA 0.567 4.887 4.320 -0.001 0.000 0.251 44 K C 0.738 177.299 176.600 -0.064 0.000 1.014 44 K CA 0.368 56.625 56.287 -0.050 0.000 0.913 44 K CB 0.415 32.889 32.500 -0.043 0.000 1.008 44 K HN 0.631 nan 8.250 nan 0.000 0.490 45 K N 1.744 122.113 120.400 -0.051 0.000 2.118 45 K HA 0.276 4.595 4.320 -0.001 0.000 0.264 45 K C 0.136 176.709 176.600 -0.045 0.000 1.000 45 K CA -0.311 55.945 56.287 -0.053 0.000 0.929 45 K CB 0.063 nan 32.500 nan 0.000 1.021 45 K HN 0.549 nan 8.250 nan 0.000 0.463 46 I N 3.818 124.361 120.570 -0.045 0.000 2.301 46 I HA 0.160 4.329 4.170 -0.001 0.000 0.292 46 I C -1.533 174.568 176.117 -0.027 0.000 1.046 46 I CA -1.876 59.408 61.300 -0.027 0.000 1.282 46 I CB 1.660 39.648 38.000 -0.020 0.000 1.409 46 I HN 0.633 nan 8.210 nan 0.000 0.484 47 P HA -0.229 nan 4.420 nan 0.000 0.209 47 P C 0.836 178.121 177.300 -0.024 0.000 1.167 47 P CA 1.434 64.523 63.100 -0.017 0.000 0.941 47 P CB 0.108 31.803 31.700 -0.008 0.000 0.787 48 K N 0.574 120.962 120.400 -0.020 0.000 2.989 48 K HA 0.170 4.490 4.320 -0.001 0.000 0.264 48 K C 0.193 176.760 176.600 -0.055 0.000 1.228 48 K CA 0.106 56.376 56.287 -0.029 0.000 1.186 48 K CB -1.723 nan 32.500 nan 0.000 1.409 48 K HN 0.028 nan 8.250 nan 0.000 0.271 49 V N 2.977 122.851 119.914 -0.067 0.000 2.278 49 V HA -0.022 4.097 4.120 -0.001 0.000 0.235 49 V C 0.404 176.406 176.094 -0.154 0.000 1.281 49 V CA -0.226 62.014 62.300 -0.101 0.000 1.351 49 V CB -1.272 30.499 31.823 -0.086 0.000 1.411 49 V HN 0.682 nan 8.190 nan 0.000 0.491 50 E N 4.277 124.348 120.200 -0.216 0.000 2.383 50 E HA 0.213 4.562 4.350 -0.001 0.000 0.257 50 E C -0.172 176.079 176.600 -0.583 0.000 1.079 50 E CA 0.217 56.407 56.400 -0.350 0.000 0.934 50 E CB 0.583 30.077 29.700 -0.343 0.000 0.978 50 E HN 0.587 nan 8.360 nan 0.000 0.462 51 M N 1.430 120.833 119.600 -0.328 0.000 2.644 51 M HA 0.384 4.863 4.480 -0.001 0.000 0.316 51 M C -0.291 175.966 176.300 -0.072 0.000 1.200 51 M CA -0.377 54.799 55.300 -0.207 0.000 0.944 51 M CB 2.022 34.573 32.600 -0.082 0.000 1.691 51 M HN 0.320 nan 8.290 nan 0.000 0.471 52 S N 0.111 115.856 115.700 0.075 0.000 2.587 52 S HA 0.636 5.106 4.470 -0.001 0.000 0.269 52 S C -1.459 173.248 174.600 0.178 0.000 1.154 52 S CA -0.793 57.503 58.200 0.160 0.000 0.824 52 S CB 1.949 65.320 63.200 0.285 0.000 1.118 52 S HN 0.954 nan 8.310 nan 0.000 0.462 53 D N 0.037 120.534 120.400 0.160 0.000 4.673 53 D HA -0.087 4.552 4.640 -0.001 0.000 0.143 53 D C -0.624 175.731 176.300 0.092 0.000 0.792 53 D CA 0.663 54.762 54.000 0.165 0.000 0.969 53 D CB -0.563 40.406 40.800 0.281 0.000 0.641 53 D HN 0.880 nan 8.370 nan 0.000 0.622 54 M N -0.375 119.254 119.600 0.050 0.000 3.868 54 M HA -0.021 4.458 4.480 -0.001 0.000 0.162 54 M C -1.553 174.728 176.300 -0.031 0.000 1.486 54 M CA 0.474 55.802 55.300 0.046 0.000 1.040 54 M CB -1.652 30.994 32.600 0.078 0.000 1.353 54 M HN 0.479 nan 8.290 nan 0.000 0.368 55 S N 1.192 116.740 115.700 -0.253 0.000 3.003 55 S HA 1.000 5.470 4.470 -0.001 0.000 0.313 55 S C -1.162 173.204 174.600 -0.389 0.000 1.230 55 S CA -0.407 57.603 58.200 -0.317 0.000 0.977 55 S CB 1.680 64.586 63.200 -0.489 0.000 1.340 55 S HN 0.984 nan 8.310 nan 0.000 0.608 56 F N -1.237 118.405 119.950 -0.514 0.000 2.686 56 F HA 0.931 5.457 4.527 -0.001 0.000 0.311 56 F C -0.149 175.725 175.800 0.122 0.000 1.128 56 F CA -0.972 56.870 58.000 -0.263 0.000 0.946 56 F CB 0.623 39.254 39.000 -0.615 0.000 1.336 56 F HN 0.737 nan 8.300 nan 0.000 0.457 57 S N 0.836 116.742 115.700 0.344 0.000 2.686 57 S HA 0.454 4.924 4.470 -0.001 0.000 0.270 57 S C 0.970 175.556 174.600 -0.024 0.000 1.194 57 S CA -0.273 58.013 58.200 0.143 0.000 0.990 57 S CB 0.537 nan 63.200 nan 0.000 1.029 57 S HN 0.813 nan 8.310 nan 0.000 0.560 58 K N 0.847 121.167 120.400 -0.132 0.000 2.063 58 K HA -0.114 4.206 4.320 -0.001 0.000 0.208 58 K C 0.906 177.236 176.600 -0.450 0.000 1.048 58 K CA 1.887 57.999 56.287 -0.292 0.000 0.928 58 K CB -0.076 32.301 32.500 -0.205 0.000 0.713 58 K HN 0.791 nan 8.250 nan 0.000 0.442 59 D N -1.924 118.340 120.400 -0.227 0.000 2.400 59 D HA -0.099 4.540 4.640 -0.001 0.000 0.243 59 D C -0.108 176.191 176.300 -0.002 0.000 1.184 59 D CA 0.075 53.968 54.000 -0.179 0.000 0.853 59 D CB -0.582 40.208 40.800 -0.016 0.000 0.944 59 D HN 0.451 nan 8.370 nan 0.000 0.501 60 W N 0.336 121.714 121.300 0.130 0.000 1.134 60 W HA -0.322 4.338 4.660 -0.000 0.000 0.226 60 W C 0.617 177.124 176.519 -0.021 0.000 0.941 60 W CA 0.739 58.121 57.345 0.062 0.000 0.372 60 W CB -2.242 27.159 29.460 -0.098 0.000 1.939 60 W HN 0.166 nan 8.180 nan 0.000 1.337 61 S N 1.950 117.811 115.700 0.267 0.000 2.998 61 S HA 0.116 4.586 4.470 -0.001 0.000 0.348 61 S C -0.026 174.746 174.600 0.288 0.000 1.210 61 S CA -0.100 58.260 58.200 0.266 0.000 1.118 61 S CB -0.309 63.031 63.200 0.232 0.000 0.832 61 S HN 0.100 nan 8.310 nan 0.000 0.516 62 F N 2.630 122.672 119.950 0.153 0.000 2.587 62 F HA 0.406 4.933 4.527 -0.001 0.000 0.327 62 F C 0.664 176.723 175.800 0.432 0.000 1.232 62 F CA 0.365 58.427 58.000 0.103 0.000 1.353 62 F CB 0.287 39.037 39.000 -0.417 0.000 1.156 62 F HN 0.794 nan 8.300 nan 0.000 0.599 63 Y N 0.288 120.936 120.300 0.579 0.000 2.604 63 Y HA 0.728 5.278 4.550 -0.000 0.000 0.331 63 Y C -1.641 174.494 175.900 0.391 0.000 1.158 63 Y CA -1.981 56.391 58.100 0.453 0.000 1.056 63 Y CB 0.956 39.528 38.460 0.186 0.000 1.330 63 Y HN 0.678 nan 8.280 nan 0.000 0.457 64 I N 3.124 123.959 120.570 0.441 0.000 3.021 64 I HA 0.677 4.846 4.170 -0.001 0.000 0.305 64 I C -2.372 173.908 176.117 0.272 0.000 1.434 64 I CA -1.315 60.172 61.300 0.311 0.000 0.969 64 I CB 2.494 40.635 38.000 0.236 0.000 1.328 64 I HN 1.026 nan 8.210 nan 0.000 0.486 65 L N 5.185 126.569 121.223 0.268 0.000 2.470 65 L HA 0.874 5.213 4.340 -0.001 0.000 0.268 65 L C -1.139 175.827 176.870 0.160 0.000 0.964 65 L CA -0.197 54.801 54.840 0.263 0.000 0.839 65 L CB 1.662 43.962 42.059 0.401 0.000 1.276 65 L HN 0.778 nan 8.230 nan 0.000 0.403 66 A N 2.662 125.519 122.820 0.062 0.000 2.282 66 A HA 0.811 5.130 4.320 -0.001 0.000 0.319 66 A C -1.206 176.369 177.584 -0.016 0.000 1.121 66 A CA -0.134 51.880 52.037 -0.038 0.000 0.836 66 A CB 0.555 19.505 19.000 -0.084 0.000 1.146 66 A HN 1.062 nan 8.150 nan 0.000 0.494 67 H N -1.679 117.339 119.070 -0.087 0.000 3.278 67 H HA 0.557 5.112 4.556 -0.001 0.000 0.326 67 H C -1.048 174.219 175.328 -0.102 0.000 1.113 67 H CA 0.042 56.015 56.048 -0.125 0.000 1.553 67 H CB 0.239 29.939 29.762 -0.104 0.000 1.997 67 H HN 0.511 nan 8.280 nan 0.000 0.456 68 T N 2.682 117.191 114.554 -0.074 0.000 2.859 68 T HA 0.266 4.615 4.350 -0.001 0.000 0.281 68 T C -0.362 174.360 174.700 0.037 0.000 1.005 68 T CA -0.845 61.232 62.100 -0.039 0.000 1.025 68 T CB 0.801 69.634 68.868 -0.058 0.000 0.977 68 T HN 0.692 nan 8.240 nan 0.000 0.458 69 E N 3.622 123.860 120.200 0.064 0.000 2.360 69 E HA 0.419 4.769 4.350 -0.001 0.000 0.269 69 E C -0.510 176.173 176.600 0.139 0.000 1.022 69 E CA -0.132 56.309 56.400 0.068 0.000 0.887 69 E CB 0.602 30.317 29.700 0.026 0.000 0.990 69 E HN 0.534 nan 8.360 nan 0.000 0.426 70 F N -0.711 119.130 119.950 -0.182 0.000 3.016 70 F HA 0.676 5.202 4.527 -0.001 0.000 0.324 70 F C -1.241 174.438 175.800 -0.202 0.000 1.196 70 F CA -0.982 56.895 58.000 -0.205 0.000 0.929 70 F CB 1.658 40.416 39.000 -0.404 0.000 1.440 70 F HN 0.151 nan 8.300 nan 0.000 0.505 71 T N 2.069 116.184 114.554 -0.731 0.000 3.172 71 T HA 0.527 4.877 4.350 -0.001 0.000 0.320 71 T C -3.004 171.421 174.700 -0.460 0.000 1.085 71 T CA -0.851 60.853 62.100 -0.659 0.000 1.052 71 T CB 2.221 70.959 68.868 -0.218 0.000 1.107 71 T HN 0.404 nan 8.240 nan 0.000 0.458 72 P HA 0.711 nan 4.420 nan 0.000 0.276 72 P C -0.709 176.673 177.300 0.136 0.000 1.261 72 P CA -0.261 62.897 63.100 0.096 0.000 0.800 72 P CB 0.888 32.742 31.700 0.257 0.000 1.066 73 T N -2.337 112.359 114.554 0.237 0.000 2.718 73 T HA 0.437 4.786 4.350 -0.001 0.000 0.306 73 T C 0.936 175.741 174.700 0.175 0.000 1.485 73 T CA -0.262 61.939 62.100 0.168 0.000 0.997 73 T CB 0.723 69.695 68.868 0.175 0.000 1.504 73 T HN 0.231 nan 8.240 nan 0.000 0.497 74 E N 0.475 120.744 120.200 0.116 0.000 2.046 74 E HA -0.089 4.260 4.350 -0.001 0.000 0.190 74 E C 2.211 178.878 176.600 0.110 0.000 0.982 74 E CA 2.082 58.535 56.400 0.089 0.000 0.800 74 E CB -1.351 nan 29.700 nan 0.000 0.756 74 E HN 0.829 nan 8.360 nan 0.000 0.449 75 T N -0.569 114.053 114.554 0.113 0.000 2.643 75 T HA -0.087 4.263 4.350 -0.001 0.000 0.256 75 T C 0.760 175.550 174.700 0.151 0.000 1.061 75 T CA 0.567 62.732 62.100 0.108 0.000 1.163 75 T CB -0.749 68.166 68.868 0.078 0.000 0.865 75 T HN 0.288 nan 8.240 nan 0.000 0.407 76 D N 3.297 123.808 120.400 0.185 0.000 3.061 76 D HA 0.027 4.666 4.640 -0.001 0.000 0.226 76 D C -0.299 176.156 176.300 0.258 0.000 1.168 76 D CA 0.701 54.815 54.000 0.190 0.000 0.822 76 D CB 0.019 41.021 40.800 0.336 0.000 1.152 76 D HN 0.463 nan 8.370 nan 0.000 0.555 77 T N 3.050 117.656 114.554 0.087 0.000 2.771 77 T HA 0.319 4.668 4.350 -0.001 0.000 0.291 77 T C -0.043 174.665 174.700 0.013 0.000 0.954 77 T CA -0.426 61.790 62.100 0.193 0.000 1.045 77 T CB 0.377 69.362 68.868 0.196 0.000 0.917 77 T HN 0.114 nan 8.240 nan 0.000 0.484 78 Y N 1.175 121.623 120.300 0.246 0.000 2.429 78 Y HA 0.703 5.252 4.550 -0.001 0.000 0.342 78 Y C 0.303 176.218 175.900 0.025 0.000 1.004 78 Y CA -0.966 57.167 58.100 0.056 0.000 1.075 78 Y CB 1.826 40.195 38.460 -0.152 0.000 1.214 78 Y HN 0.899 nan 8.280 nan 0.000 0.455 79 A N 0.672 123.459 122.820 -0.055 0.000 2.588 79 A HA 0.728 5.047 4.320 -0.001 0.000 0.290 79 A C -1.838 175.625 177.584 -0.201 0.000 1.136 79 A CA -0.752 51.151 52.037 -0.222 0.000 0.681 79 A CB 1.302 19.847 19.000 -0.759 0.000 1.282 79 A HN 0.847 nan 8.150 nan 0.000 0.421 80 c N 0.825 119.312 118.600 -0.189 0.000 2.442 80 c HA 0.733 5.303 4.570 -0.001 0.000 0.335 80 c C -0.140 173.873 174.090 -0.130 0.000 1.134 80 c CA -0.458 55.783 56.329 -0.145 0.000 1.344 80 c CB -0.208 42.231 42.510 -0.118 0.000 1.956 80 c HN 0.882 nan 8.230 nan 0.000 0.438 81 R N 4.600 125.027 120.500 -0.122 0.000 2.234 81 R HA 0.653 4.993 4.340 -0.001 0.000 0.324 81 R C -1.118 175.144 176.300 -0.063 0.000 1.054 81 R CA -0.134 55.912 56.100 -0.089 0.000 0.912 81 R CB 0.863 31.113 30.300 -0.084 0.000 1.030 81 R HN 0.667 nan 8.270 nan 0.000 0.455 82 V N 5.850 125.735 119.914 -0.048 0.000 2.409 82 V HA 0.304 4.424 4.120 -0.001 0.000 0.291 82 V C -0.521 175.578 176.094 0.009 0.000 1.020 82 V CA -0.725 61.553 62.300 -0.038 0.000 0.848 82 V CB 1.737 33.513 31.823 -0.078 0.000 0.990 82 V HN 0.736 nan 8.190 nan 0.000 0.430 83 K N 5.018 125.438 120.400 0.034 0.000 2.307 83 K HA 0.582 4.902 4.320 -0.001 0.000 0.263 83 K C -0.782 175.902 176.600 0.139 0.000 0.973 83 K CA -0.641 55.682 56.287 0.060 0.000 0.846 83 K CB 1.783 34.300 32.500 0.029 0.000 1.100 83 K HN 0.784 nan 8.250 nan 0.000 0.438 84 H N 0.910 120.002 119.070 0.037 0.000 2.980 84 H HA 0.274 4.830 4.556 -0.001 0.000 0.367 84 H C 0.195 175.554 175.328 0.051 0.000 1.206 84 H CA -0.124 55.969 56.048 0.076 0.000 1.126 84 H CB 2.274 32.124 29.762 0.147 0.000 1.838 84 H HN 0.590 nan 8.280 nan 0.000 0.552 85 A N 1.999 124.320 122.820 -0.832 0.000 1.859 85 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 85 A C 2.295 179.702 177.584 -0.296 0.000 1.198 85 A CA 2.716 54.433 52.037 -0.534 0.000 0.629 85 A CB -1.211 17.464 19.000 -0.542 0.000 0.830 85 A HN 0.792 nan 8.150 nan 0.000 0.446 86 S N -0.180 115.371 115.700 -0.248 0.000 2.441 86 S HA -0.114 4.355 4.470 -0.001 0.000 0.242 86 S C 0.886 175.547 174.600 0.102 0.000 1.018 86 S CA 1.344 59.603 58.200 0.099 0.000 0.988 86 S CB -0.868 62.536 63.200 0.340 0.000 0.778 86 S HN 0.614 nan 8.310 nan 0.000 0.498 87 M N -0.378 119.280 119.600 0.096 0.000 2.578 87 M HA 0.782 5.261 4.480 -0.001 0.000 0.321 87 M C 0.958 177.276 176.300 0.030 0.000 1.182 87 M CA -0.440 54.905 55.300 0.075 0.000 0.965 87 M CB 1.713 34.375 32.600 0.104 0.000 1.694 87 M HN -0.036 nan 8.290 nan 0.000 0.461 88 A N 0.626 123.462 122.820 0.026 0.000 2.067 88 A HA 0.052 4.372 4.320 -0.001 0.000 0.217 88 A C 0.573 178.163 177.584 0.010 0.000 1.156 88 A CA 1.012 53.056 52.037 0.011 0.000 0.683 88 A CB -0.105 18.903 19.000 0.013 0.000 0.808 88 A HN 0.864 nan 8.150 nan 0.000 0.455 89 E N -0.362 119.851 120.200 0.021 0.000 2.392 89 E HA 0.342 4.692 4.350 -0.001 0.000 0.279 89 E C -3.387 173.228 176.600 0.026 0.000 0.964 89 E CA -2.393 54.018 56.400 0.019 0.000 0.777 89 E CB 0.555 30.266 29.700 0.018 0.000 1.249 89 E HN 0.001 nan 8.360 nan 0.000 0.449 90 P HA 0.052 nan 4.420 nan 0.000 0.260 90 P C -0.441 176.870 177.300 0.018 0.000 1.207 90 P CA 0.149 63.260 63.100 0.019 0.000 0.780 90 P CB 0.405 32.109 31.700 0.006 0.000 0.789 91 K N 2.565 122.978 120.400 0.023 0.000 2.276 91 K HA 0.246 4.565 4.320 -0.001 0.000 0.283 91 K C -0.085 176.516 176.600 0.001 0.000 1.044 91 K CA -0.257 56.044 56.287 0.023 0.000 0.944 91 K CB 0.513 33.031 32.500 0.030 0.000 1.012 91 K HN 0.289 nan 8.250 nan 0.000 0.472 92 T N 2.896 117.453 114.554 0.005 0.000 2.824 92 T HA 0.417 4.767 4.350 -0.001 0.000 0.280 92 T C -1.191 173.493 174.700 -0.026 0.000 0.995 92 T CA -0.670 61.399 62.100 -0.052 0.000 1.009 92 T CB 0.841 69.661 68.868 -0.080 0.000 0.955 92 T HN 0.255 nan 8.240 nan 0.000 0.452 93 V N 6.351 126.217 119.914 -0.080 0.000 2.483 93 V HA 0.430 4.550 4.120 -0.001 0.000 0.297 93 V C -0.906 175.164 176.094 -0.039 0.000 1.027 93 V CA -0.949 61.360 62.300 0.014 0.000 0.855 93 V CB 1.084 32.932 31.823 0.042 0.000 0.995 93 V HN 0.868 nan 8.190 nan 0.000 0.424 94 Y N 2.208 122.563 120.300 0.092 0.000 2.300 94 Y HA 0.332 4.882 4.550 -0.001 0.000 0.328 94 Y C 0.103 176.135 175.900 0.221 0.000 1.270 94 Y CA 0.019 58.200 58.100 0.135 0.000 1.352 94 Y CB 0.771 39.294 38.460 0.104 0.000 1.286 94 Y HN 0.712 nan 8.280 nan 0.000 0.536 95 W N 3.388 124.802 121.300 0.190 0.000 2.287 95 W HA 0.302 4.961 4.660 -0.001 0.000 0.313 95 W C -1.005 175.606 176.519 0.153 0.000 1.267 95 W CA -1.053 56.372 57.345 0.132 0.000 1.201 95 W CB 0.641 30.158 29.460 0.094 0.000 1.196 95 W HN 0.444 nan 8.180 nan 0.000 0.536 96 D N 5.283 125.629 120.400 -0.090 0.000 2.336 96 D HA 0.218 4.857 4.640 -0.001 0.000 0.248 96 D C 0.926 177.015 176.300 -0.351 0.000 1.326 96 D CA -0.427 53.431 54.000 -0.237 0.000 0.973 96 D CB 0.982 41.762 40.800 -0.034 0.000 1.255 96 D HN 0.514 nan 8.370 nan 0.000 0.558 97 R N 1.984 122.092 120.500 -0.654 0.000 2.075 97 R HA -0.019 4.321 4.340 -0.001 0.000 0.230 97 R C -0.029 176.181 176.300 -0.150 0.000 1.140 97 R CA 0.452 56.317 56.100 -0.393 0.000 0.928 97 R CB -0.586 29.442 30.300 -0.452 0.000 0.834 97 R HN 0.381 nan 8.270 nan 0.000 0.429 98 D N 2.057 122.365 120.400 -0.153 0.000 2.419 98 D HA -0.003 4.637 4.640 -0.001 0.000 0.281 98 D C 0.186 176.459 176.300 -0.046 0.000 1.398 98 D CA 1.212 55.164 54.000 -0.079 0.000 1.047 98 D CB 0.290 41.044 40.800 -0.076 0.000 1.115 98 D HN 0.222 nan 8.370 nan 0.000 0.540 99 M N 0.000 119.587 119.600 -0.022 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 99 M CB 0.000 32.606 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411