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 1cd1_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 0.000 176.149 176.117 0.054 0.000 1.063 1 I CA 0.000 61.234 61.300 -0.110 0.000 1.566 1 I CB 0.000 37.978 38.000 -0.036 0.000 1.214 2 Q N 3.189 123.036 119.800 0.078 0.000 2.271 2 Q HA 0.657 4.994 4.340 -0.004 0.000 0.268 2 Q C -1.543 174.567 176.000 0.183 0.000 1.021 2 Q CA -0.541 55.370 55.803 0.180 0.000 0.802 2 Q CB 3.223 32.037 28.738 0.127 0.000 1.282 2 Q HN 0.312 nan 8.270 nan 0.000 0.431 3 K N 1.244 121.816 120.400 0.286 0.000 2.501 3 K HA 0.408 4.726 4.320 -0.004 0.000 0.252 3 K C -0.815 175.957 176.600 0.286 0.000 0.934 3 K CA -0.634 55.793 56.287 0.235 0.000 0.797 3 K CB 2.334 34.951 32.500 0.195 0.000 1.270 3 K HN 0.811 nan 8.250 nan 0.000 0.431 4 T N 0.302 114.979 114.554 0.204 0.000 2.814 4 T HA 0.263 4.611 4.350 -0.004 0.000 0.297 4 T C -1.990 172.768 174.700 0.098 0.000 0.956 4 T CA -1.512 60.691 62.100 0.172 0.000 1.123 4 T CB 0.318 69.267 68.868 0.134 0.000 0.902 4 T HN 0.259 nan 8.240 nan 0.000 0.528 5 P HA 0.058 nan 4.420 nan 0.000 0.267 5 P C -0.254 177.059 177.300 0.020 0.000 1.209 5 P CA -0.289 62.818 63.100 0.012 0.000 0.763 5 P CB 0.685 32.264 31.700 -0.202 0.000 0.816 6 Q N 4.376 124.198 119.800 0.037 0.000 2.288 6 Q HA 0.273 4.610 4.340 -0.004 0.000 0.254 6 Q C -1.112 174.881 176.000 -0.011 0.000 0.932 6 Q CA -0.105 55.704 55.803 0.010 0.000 0.902 6 Q CB 0.577 29.308 28.738 -0.010 0.000 1.203 6 Q HN 0.447 nan 8.270 nan 0.000 0.415 7 I N 2.744 123.318 120.570 0.008 0.000 2.530 7 I HA 0.350 4.517 4.170 -0.004 0.000 0.297 7 I C -0.353 175.809 176.117 0.074 0.000 1.011 7 I CA -0.749 60.565 61.300 0.023 0.000 1.107 7 I CB 2.099 40.111 38.000 0.021 0.000 1.285 7 I HN 0.588 nan 8.210 nan 0.000 0.436 8 Q N 4.689 124.573 119.800 0.140 0.000 2.263 8 Q HA 0.481 4.818 4.340 -0.004 0.000 0.266 8 Q C -1.556 174.631 176.000 0.312 0.000 1.002 8 Q CA -0.565 55.393 55.803 0.259 0.000 0.790 8 Q CB 3.460 32.402 28.738 0.339 0.000 1.272 8 Q HN 0.384 nan 8.270 nan 0.000 0.435 9 V N 3.838 123.916 119.914 0.274 0.000 2.483 9 V HA 0.663 4.781 4.120 -0.004 0.000 0.295 9 V C -1.009 175.307 176.094 0.370 0.000 1.035 9 V CA -0.495 61.895 62.300 0.149 0.000 0.896 9 V CB 0.746 32.688 31.823 0.197 0.000 0.986 9 V HN 0.733 nan 8.190 nan 0.000 0.447 10 Y N 1.283 121.652 120.300 0.115 0.000 2.662 10 Y HA 0.712 5.259 4.550 -0.005 0.000 0.334 10 Y C -0.402 175.460 175.900 -0.064 0.000 1.185 10 Y CA -1.029 57.160 58.100 0.147 0.000 1.074 10 Y CB 0.777 39.310 38.460 0.123 0.000 1.330 10 Y HN 0.375 nan 8.280 nan 0.000 0.458 11 S N 0.960 116.774 115.700 0.190 0.000 2.694 11 S HA 0.490 4.957 4.470 -0.004 0.000 0.278 11 S C 0.656 175.309 174.600 0.088 0.000 1.152 11 S CA -0.908 57.297 58.200 0.007 0.000 1.010 11 S CB 1.337 64.681 63.200 0.239 0.000 1.104 11 S HN 0.746 nan 8.310 nan 0.000 0.547 12 R N -0.467 120.000 120.500 -0.055 0.000 2.221 12 R HA 0.176 4.513 4.340 -0.004 0.000 0.195 12 R C -0.380 175.925 176.300 0.008 0.000 0.956 12 R CA 0.594 56.623 56.100 -0.118 0.000 1.064 12 R CB 0.198 30.261 30.300 -0.395 0.000 1.049 12 R HN 0.607 nan 8.270 nan 0.000 0.534 13 H N -0.258 118.868 119.070 0.094 0.000 2.834 13 H HA 0.350 4.904 4.556 -0.004 0.000 0.369 13 H C -2.432 172.957 175.328 0.102 0.000 1.174 13 H CA -2.941 53.150 56.048 0.072 0.000 1.165 13 H CB 1.097 30.883 29.762 0.040 0.000 1.820 13 H HN -0.050 nan 8.280 nan 0.000 0.558 14 P HA 0.056 nan 4.420 nan 0.000 0.267 14 P C -2.528 174.876 177.300 0.174 0.000 1.209 14 P CA -0.936 62.271 63.100 0.179 0.000 0.763 14 P CB 0.140 31.910 31.700 0.117 0.000 0.816 15 P HA 0.190 nan 4.420 nan 0.000 0.271 15 P C -0.487 176.884 177.300 0.119 0.000 1.218 15 P CA 0.267 63.473 63.100 0.176 0.000 0.780 15 P CB 1.141 33.080 31.700 0.399 0.000 0.901 16 E N 1.920 122.149 120.200 0.049 0.000 2.307 16 E HA 0.148 4.496 4.350 -0.004 0.000 0.280 16 E C -0.878 175.726 176.600 0.007 0.000 0.900 16 E CA -0.703 55.719 56.400 0.038 0.000 0.790 16 E CB 0.769 30.485 29.700 0.026 0.000 1.261 16 E HN 0.231 nan 8.360 nan 0.000 0.405 17 N N 2.434 121.150 118.700 0.026 0.000 2.236 17 N HA 0.020 4.758 4.740 -0.004 0.000 0.274 17 N C 0.898 176.404 175.510 -0.006 0.000 1.339 17 N CA 1.966 55.027 53.050 0.017 0.000 0.845 17 N CB 0.702 39.212 38.487 0.038 0.000 1.091 17 N HN 0.893 nan 8.380 nan 0.000 0.489 18 G N 1.560 110.342 108.800 -0.031 0.000 2.284 18 G HA2 -0.261 3.696 3.960 -0.004 0.000 0.230 18 G HA3 -0.261 3.696 3.960 -0.004 0.000 0.230 18 G C -0.255 174.610 174.900 -0.059 0.000 1.021 18 G CA -0.199 44.879 45.100 -0.036 0.000 0.619 18 G HN 0.486 nan 8.290 nan 0.000 0.510 19 K N 2.047 122.406 120.400 -0.069 0.000 2.312 19 K HA 0.487 4.804 4.320 -0.004 0.000 0.287 19 K C -2.444 174.080 176.600 -0.128 0.000 1.062 19 K CA -2.244 54.000 56.287 -0.071 0.000 0.934 19 K CB 0.828 33.306 32.500 -0.037 0.000 1.027 19 K HN 0.153 nan 8.250 nan 0.000 0.478 20 P HA -0.033 nan 4.420 nan 0.000 0.266 20 P C -0.062 177.172 177.300 -0.108 0.000 1.186 20 P CA 0.470 63.498 63.100 -0.121 0.000 0.767 20 P CB 0.507 32.182 31.700 -0.042 0.000 0.820 21 N N 0.945 119.537 118.700 -0.180 0.000 3.378 21 N HA 0.484 5.221 4.740 -0.004 0.000 0.294 21 N C -1.725 173.808 175.510 0.038 0.000 1.544 21 N CA -0.326 52.655 53.050 -0.115 0.000 0.872 21 N CB 0.954 39.297 38.487 -0.240 0.000 1.670 21 N HN 0.040 nan 8.380 nan 0.000 0.551 22 I N 1.472 122.073 120.570 0.051 0.000 2.499 22 I HA 0.372 4.540 4.170 -0.004 0.000 0.288 22 I C -0.809 175.179 176.117 -0.215 0.000 1.048 22 I CA -0.452 60.846 61.300 -0.002 0.000 1.062 22 I CB 1.940 39.854 38.000 -0.144 0.000 1.238 22 I HN 0.336 nan 8.210 nan 0.000 0.426 23 L N 7.626 128.532 121.223 -0.529 0.000 2.272 23 L HA 0.543 4.880 4.340 -0.004 0.000 0.289 23 L C -0.627 175.904 176.870 -0.565 0.000 1.032 23 L CA 0.067 54.290 54.840 -1.029 0.000 0.810 23 L CB 0.361 41.422 42.059 -1.662 0.000 1.205 23 L HN 0.497 nan 8.230 nan 0.000 0.422 24 N N 3.908 122.225 118.700 -0.639 0.000 2.430 24 N HA 0.334 5.072 4.740 -0.004 0.000 0.292 24 N C -1.258 173.835 175.510 -0.695 0.000 1.051 24 N CA -0.336 52.333 53.050 -0.634 0.000 0.917 24 N CB 1.888 39.819 38.487 -0.927 0.000 1.164 24 N HN 0.577 nan 8.380 nan 0.000 0.484 25 c N 3.985 122.386 118.600 -0.332 0.000 2.344 25 c HA 0.372 4.940 4.570 -0.004 0.000 0.326 25 c C -1.034 173.106 174.090 0.083 0.000 1.201 25 c CA -0.722 55.519 56.329 -0.147 0.000 1.410 25 c CB -1.133 41.319 42.510 -0.098 0.000 2.070 25 c HN 0.666 nan 8.230 nan 0.000 0.445 26 Y N 6.646 126.970 120.300 0.040 0.000 2.491 26 Y HA 0.598 5.146 4.550 -0.004 0.000 0.334 26 Y C -0.334 175.662 175.900 0.160 0.000 0.969 26 Y CA -0.708 57.490 58.100 0.164 0.000 1.241 26 Y CB 0.853 39.511 38.460 0.330 0.000 1.105 26 Y HN 0.562 nan 8.280 nan 0.000 0.503 27 V N 6.364 126.390 119.914 0.186 0.000 2.607 27 V HA 0.664 4.782 4.120 -0.004 0.000 0.289 27 V C 0.080 176.227 176.094 0.090 0.000 1.053 27 V CA -0.119 62.211 62.300 0.050 0.000 0.996 27 V CB 1.292 33.107 31.823 -0.014 0.000 0.995 27 V HN 0.875 nan 8.190 nan 0.000 0.476 28 T N 2.005 116.620 114.554 0.102 0.000 2.731 28 T HA 0.441 4.788 4.350 -0.004 0.000 0.300 28 T C -0.123 174.709 174.700 0.220 0.000 1.283 28 T CA -0.624 61.562 62.100 0.144 0.000 1.005 28 T CB 1.455 70.192 68.868 -0.218 0.000 1.420 28 T HN 0.416 nan 8.240 nan 0.000 0.503 29 Q N -0.834 119.041 119.800 0.124 0.000 2.264 29 Q HA -0.178 4.160 4.340 -0.004 0.000 0.207 29 Q C -0.135 175.946 176.000 0.135 0.000 0.702 29 Q CA 1.427 57.291 55.803 0.101 0.000 1.411 29 Q CB -1.809 26.977 28.738 0.079 0.000 1.717 29 Q HN 0.638 nan 8.270 nan 0.000 0.683 30 F N -1.354 118.637 119.950 0.069 0.000 2.368 30 F HA 0.774 5.297 4.527 -0.008 0.000 0.315 30 F C 0.290 176.223 175.800 0.221 0.000 1.145 30 F CA -0.535 57.447 58.000 -0.029 0.000 1.095 30 F CB 0.930 39.637 39.000 -0.490 0.000 1.286 30 F HN 0.060 nan 8.300 nan 0.000 0.530 31 H N 0.105 119.329 119.070 0.256 0.000 3.141 31 H HA 0.273 4.823 4.556 -0.010 0.000 0.309 31 H C -3.224 172.325 175.328 0.369 0.000 1.083 31 H CA -1.498 54.685 56.048 0.225 0.000 1.466 31 H CB 2.244 32.119 29.762 0.189 0.000 2.095 31 H HN 0.385 nan 8.280 nan 0.000 0.467 32 P HA 0.095 nan 4.420 nan 0.000 0.271 32 P C -2.301 174.823 177.300 -0.292 0.000 1.244 32 P CA -1.032 61.895 63.100 -0.289 0.000 0.793 32 P CB 0.415 32.082 31.700 -0.056 0.000 0.984 33 P HA 0.042 nan 4.420 nan 0.000 0.243 33 P C -0.744 176.267 177.300 -0.483 0.000 1.668 33 P CA 0.712 63.219 63.100 -0.987 0.000 0.898 33 P CB -0.266 30.386 31.700 -1.748 0.000 1.637 34 H N 0.791 119.898 119.070 0.062 0.000 2.791 34 H HA 0.447 4.998 4.556 -0.009 0.000 0.272 34 H C -0.247 175.121 175.328 0.066 0.000 1.188 34 H CA -0.560 55.502 56.048 0.024 0.000 1.436 34 H CB 1.368 31.106 29.762 -0.041 0.000 1.467 34 H HN 0.232 nan 8.280 nan 0.000 0.500 35 I N 1.331 121.960 120.570 0.098 0.000 2.802 35 I HA 0.328 4.496 4.170 -0.004 0.000 0.298 35 I C -1.155 174.928 176.117 -0.057 0.000 1.176 35 I CA -0.860 60.424 61.300 -0.027 0.000 1.025 35 I CB 2.973 40.743 38.000 -0.384 0.000 1.243 35 I HN 0.199 nan 8.210 nan 0.000 0.424 36 E N 6.680 126.847 120.200 -0.054 0.000 2.129 36 E HA 0.537 4.884 4.350 -0.004 0.000 0.268 36 E C -1.236 175.323 176.600 -0.068 0.000 0.900 36 E CA -0.386 55.985 56.400 -0.048 0.000 0.755 36 E CB 1.285 30.967 29.700 -0.031 0.000 1.117 36 E HN 0.468 nan 8.360 nan 0.000 0.410 37 I N 3.122 123.650 120.570 -0.070 0.000 2.428 37 I HA 0.371 4.538 4.170 -0.004 0.000 0.296 37 I C 0.001 176.081 176.117 -0.062 0.000 0.985 37 I CA -0.692 60.564 61.300 -0.074 0.000 1.260 37 I CB 1.577 39.536 38.000 -0.067 0.000 1.389 37 I HN 0.366 nan 8.210 nan 0.000 0.484 38 Q N 5.805 125.565 119.800 -0.065 0.000 2.289 38 Q HA 0.537 4.875 4.340 -0.004 0.000 0.270 38 Q C -1.551 174.406 176.000 -0.073 0.000 1.038 38 Q CA -0.612 55.154 55.803 -0.061 0.000 0.812 38 Q CB 2.454 31.160 28.738 -0.053 0.000 1.300 38 Q HN 0.590 nan 8.270 nan 0.000 0.427 39 M N 4.075 123.633 119.600 -0.071 0.000 2.294 39 M HA 0.475 4.953 4.480 -0.004 0.000 0.335 39 M C -1.232 175.033 176.300 -0.057 0.000 1.079 39 M CA -0.573 54.681 55.300 -0.076 0.000 0.982 39 M CB 1.280 33.827 32.600 -0.088 0.000 1.651 39 M HN 0.439 nan 8.290 nan 0.000 0.437 40 L N 3.406 124.586 121.223 -0.071 0.000 2.322 40 L HA 0.552 4.890 4.340 -0.004 0.000 0.281 40 L C -0.327 176.498 176.870 -0.074 0.000 1.014 40 L CA -0.645 54.152 54.840 -0.071 0.000 0.815 40 L CB 1.842 43.836 42.059 -0.109 0.000 1.247 40 L HN 0.591 nan 8.230 nan 0.000 0.421 41 K N 3.200 123.541 120.400 -0.099 0.000 2.394 41 K HA 0.292 4.610 4.320 -0.004 0.000 0.260 41 K C -0.070 176.408 176.600 -0.202 0.000 0.967 41 K CA -0.454 55.665 56.287 -0.280 0.000 0.855 41 K CB 0.665 33.047 32.500 -0.197 0.000 1.101 41 K HN 0.598 nan 8.250 nan 0.000 0.433 42 N N 3.252 121.834 118.700 -0.196 0.000 2.710 42 N HA -0.267 4.470 4.740 -0.004 0.000 0.249 42 N C 0.554 176.054 175.510 -0.017 0.000 1.059 42 N CA 1.618 54.625 53.050 -0.072 0.000 0.720 42 N CB -0.784 37.651 38.487 -0.086 0.000 0.983 42 N HN 1.063 nan 8.380 nan 0.000 0.544 43 G N -1.866 106.930 108.800 -0.006 0.000 2.279 43 G HA2 -0.329 3.628 3.960 -0.004 0.000 0.223 43 G HA3 -0.329 3.628 3.960 -0.004 0.000 0.223 43 G C -0.023 174.870 174.900 -0.011 0.000 1.015 43 G CA 0.358 45.464 45.100 0.010 0.000 0.621 43 G HN 0.545 nan 8.290 nan 0.000 0.506 44 K N 1.162 121.546 120.400 -0.027 0.000 2.118 44 K HA 0.693 5.011 4.320 -0.004 0.000 0.264 44 K C 0.084 176.665 176.600 -0.032 0.000 1.000 44 K CA -0.551 55.721 56.287 -0.025 0.000 0.929 44 K CB 1.376 33.862 32.500 -0.024 0.000 1.021 44 K HN 0.190 nan 8.250 nan 0.000 0.463 45 K N 1.241 121.625 120.400 -0.025 0.000 2.118 45 K HA 0.287 4.604 4.320 -0.004 0.000 0.264 45 K C -0.228 176.361 176.600 -0.018 0.000 1.000 45 K CA -0.489 55.781 56.287 -0.028 0.000 0.929 45 K CB 0.710 33.194 32.500 -0.027 0.000 1.021 45 K HN 0.401 nan 8.250 nan 0.000 0.463 46 I N 4.490 125.051 120.570 -0.014 0.000 2.395 46 I HA 0.074 4.241 4.170 -0.004 0.000 0.289 46 I C -0.970 175.138 176.117 -0.016 0.000 1.023 46 I CA -1.731 59.570 61.300 0.001 0.000 1.350 46 I CB 1.176 39.186 38.000 0.016 0.000 1.409 46 I HN 0.615 nan 8.210 nan 0.000 0.507 47 P HA -0.176 nan 4.420 nan 0.000 0.210 47 P C 0.305 177.588 177.300 -0.029 0.000 1.189 47 P CA 1.280 64.370 63.100 -0.017 0.000 0.920 47 P CB 0.253 31.948 31.700 -0.009 0.000 0.782 48 K N 0.928 121.310 120.400 -0.029 0.000 2.281 48 K HA 0.405 4.723 4.320 -0.004 0.000 0.272 48 K C -1.305 175.249 176.600 -0.077 0.000 1.048 48 K CA -0.595 55.664 56.287 -0.047 0.000 0.898 48 K CB 0.876 33.355 32.500 -0.035 0.000 1.128 48 K HN -0.117 nan 8.250 nan 0.000 0.460 49 V N 3.469 123.318 119.914 -0.108 0.000 2.531 49 V HA 0.235 4.353 4.120 -0.004 0.000 0.301 49 V C -0.338 175.612 176.094 -0.240 0.000 1.034 49 V CA -0.979 61.213 62.300 -0.180 0.000 0.865 49 V CB 1.843 33.582 31.823 -0.140 0.000 0.995 49 V HN 0.637 nan 8.190 nan 0.000 0.424 50 E N 3.831 123.751 120.200 -0.467 0.000 2.283 50 E HA 0.602 4.949 4.350 -0.004 0.000 0.278 50 E C -0.696 175.671 176.600 -0.389 0.000 1.027 50 E CA -0.021 56.099 56.400 -0.468 0.000 0.843 50 E CB 1.219 30.523 29.700 -0.660 0.000 1.062 50 E HN 0.573 nan 8.360 nan 0.000 0.401 51 M N 2.071 121.594 119.600 -0.127 0.000 2.465 51 M HA 0.328 4.806 4.480 -0.004 0.000 0.316 51 M C -0.027 176.307 176.300 0.058 0.000 1.121 51 M CA -0.859 54.434 55.300 -0.012 0.000 0.934 51 M CB 2.053 34.651 32.600 -0.004 0.000 1.692 51 M HN 0.626 nan 8.290 nan 0.000 0.444 52 S N 0.497 116.264 115.700 0.112 0.000 2.640 52 S HA 0.318 4.786 4.470 -0.004 0.000 0.262 52 S C -0.386 174.267 174.600 0.089 0.000 1.232 52 S CA -0.797 57.471 58.200 0.112 0.000 0.988 52 S CB 0.555 63.835 63.200 0.135 0.000 1.034 52 S HN 0.634 nan 8.310 nan 0.000 0.569 53 D N 0.777 121.221 120.400 0.074 0.000 2.255 53 D HA 0.185 4.822 4.640 -0.004 0.000 0.249 53 D C -0.242 176.087 176.300 0.049 0.000 1.078 53 D CA -0.126 53.907 54.000 0.056 0.000 0.896 53 D CB 1.141 41.963 40.800 0.036 0.000 1.194 53 D HN 0.558 nan 8.370 nan 0.000 0.429 54 M N 1.759 121.397 119.600 0.063 0.000 2.219 54 M HA 0.082 4.559 4.480 -0.004 0.000 0.353 54 M C -0.713 175.575 176.300 -0.021 0.000 1.304 54 M CA 0.679 56.022 55.300 0.071 0.000 1.115 54 M CB 0.228 32.927 32.600 0.164 0.000 1.664 54 M HN 0.217 nan 8.290 nan 0.000 0.459 55 S N 3.912 119.455 115.700 -0.261 0.000 2.720 55 S HA 0.825 5.293 4.470 -0.004 0.000 0.287 55 S C -1.288 172.906 174.600 -0.676 0.000 1.168 55 S CA -0.763 57.160 58.200 -0.463 0.000 0.832 55 S CB 1.581 64.450 63.200 -0.551 0.000 1.166 55 S HN 0.688 nan 8.310 nan 0.000 0.493 56 F N -0.665 118.938 119.950 -0.579 0.000 2.576 56 F HA 0.868 5.395 4.527 0.001 0.000 0.313 56 F C -0.165 175.527 175.800 -0.180 0.000 1.078 56 F CA -0.897 56.773 58.000 -0.550 0.000 0.921 56 F CB 0.694 39.162 39.000 -0.887 0.000 1.232 56 F HN 0.435 nan 8.300 nan 0.000 0.459 57 S N 0.813 116.611 115.700 0.164 0.000 2.661 57 S HA 0.218 4.686 4.470 -0.004 0.000 0.265 57 S C 0.799 175.358 174.600 -0.069 0.000 1.225 57 S CA -0.712 57.541 58.200 0.087 0.000 0.986 57 S CB 0.962 64.214 63.200 0.088 0.000 1.008 57 S HN 0.690 nan 8.310 nan 0.000 0.565 58 K N 1.150 121.445 120.400 -0.176 0.000 2.486 58 K HA -0.011 4.306 4.320 -0.004 0.000 0.194 58 K C 0.641 177.010 176.600 -0.385 0.000 1.033 58 K CA 0.728 56.792 56.287 -0.371 0.000 1.004 58 K CB -0.599 31.740 32.500 -0.269 0.000 0.798 58 K HN 0.735 nan 8.250 nan 0.000 0.495 59 D N -2.743 117.565 120.400 -0.154 0.000 2.358 59 D HA -0.028 4.609 4.640 -0.004 0.000 0.224 59 D C -0.160 176.218 176.300 0.129 0.000 1.123 59 D CA -0.233 53.766 54.000 -0.002 0.000 0.833 59 D CB -0.245 40.570 40.800 0.025 0.000 0.946 59 D HN 0.191 nan 8.370 nan 0.000 0.505 60 W N 0.163 121.472 121.300 0.014 0.000 2.929 60 W HA -0.345 4.317 4.660 0.004 0.000 0.272 60 W C 0.588 177.007 176.519 -0.166 0.000 1.040 60 W CA 0.642 57.927 57.345 -0.100 0.000 0.569 60 W CB -2.492 26.864 29.460 -0.174 0.000 2.058 60 W HN 0.231 nan 8.180 nan 0.000 1.477 61 S N 0.239 116.005 115.700 0.112 0.000 2.593 61 S HA 0.579 5.047 4.470 -0.004 0.000 0.269 61 S C -0.075 174.444 174.600 -0.135 0.000 1.334 61 S CA -0.657 57.588 58.200 0.075 0.000 1.015 61 S CB 1.028 64.284 63.200 0.092 0.000 0.912 61 S HN 0.038 nan 8.310 nan 0.000 0.541 62 F N 0.691 120.456 119.950 -0.310 0.000 2.410 62 F HA 0.682 5.207 4.527 -0.004 0.000 0.324 62 F C 0.152 175.800 175.800 -0.253 0.000 1.093 62 F CA -0.652 57.085 58.000 -0.438 0.000 1.028 62 F CB 0.850 39.268 39.000 -0.971 0.000 1.309 62 F HN 0.808 nan 8.300 nan 0.000 0.499 63 Y N -0.276 120.116 120.300 0.154 0.000 2.624 63 Y HA 0.768 5.317 4.550 -0.002 0.000 0.334 63 Y C -1.785 174.361 175.900 0.410 0.000 1.155 63 Y CA -1.978 56.312 58.100 0.317 0.000 1.046 63 Y CB 1.219 39.839 38.460 0.267 0.000 1.316 63 Y HN 0.670 nan 8.280 nan 0.000 0.457 64 I N 2.450 123.430 120.570 0.684 0.000 2.882 64 I HA 0.570 4.737 4.170 -0.004 0.000 0.298 64 I C -2.346 174.058 176.117 0.477 0.000 1.462 64 I CA -1.053 60.533 61.300 0.477 0.000 1.000 64 I CB 2.280 40.475 38.000 0.325 0.000 1.340 64 I HN 0.875 nan 8.210 nan 0.000 0.462 65 L N 6.787 128.193 121.223 0.304 0.000 2.388 65 L HA 0.865 5.203 4.340 -0.004 0.000 0.267 65 L C -0.789 176.186 176.870 0.174 0.000 0.995 65 L CA -0.010 54.965 54.840 0.225 0.000 0.864 65 L CB 1.155 43.281 42.059 0.111 0.000 1.216 65 L HN 0.612 nan 8.230 nan 0.000 0.430 66 A N 3.738 126.620 122.820 0.104 0.000 2.327 66 A HA 0.764 5.082 4.320 -0.004 0.000 0.283 66 A C -0.783 176.798 177.584 -0.006 0.000 1.127 66 A CA 0.205 52.242 52.037 0.000 0.000 0.810 66 A CB 0.103 19.082 19.000 -0.034 0.000 1.066 66 A HN 1.089 nan 8.150 nan 0.000 0.492 67 H N -1.455 117.556 119.070 -0.099 0.000 3.003 67 H HA 0.818 5.371 4.556 -0.004 0.000 0.327 67 H C -0.730 174.521 175.328 -0.129 0.000 1.353 67 H CA 0.016 55.970 56.048 -0.157 0.000 1.142 67 H CB 1.129 30.795 29.762 -0.160 0.000 1.864 67 H HN 0.733 nan 8.280 nan 0.000 0.529 68 T N -0.107 114.417 114.554 -0.051 0.000 2.731 68 T HA 0.323 4.670 4.350 -0.004 0.000 0.300 68 T C -1.582 173.133 174.700 0.025 0.000 1.283 68 T CA -0.819 61.244 62.100 -0.063 0.000 1.005 68 T CB 1.285 70.097 68.868 -0.092 0.000 1.420 68 T HN 0.838 nan 8.240 nan 0.000 0.503 69 E N 2.362 122.586 120.200 0.039 0.000 2.174 69 E HA 0.549 4.896 4.350 -0.004 0.000 0.282 69 E C -1.026 175.642 176.600 0.114 0.000 0.992 69 E CA -0.591 55.851 56.400 0.070 0.000 0.803 69 E CB 1.104 30.831 29.700 0.046 0.000 1.090 69 E HN 0.529 nan 8.360 nan 0.000 0.396 70 F N -0.325 119.504 119.950 -0.201 0.000 2.643 70 F HA 0.714 5.239 4.527 -0.003 0.000 0.314 70 F C -1.398 174.230 175.800 -0.286 0.000 1.096 70 F CA -1.328 56.487 58.000 -0.308 0.000 0.953 70 F CB 2.152 40.782 39.000 -0.617 0.000 1.345 70 F HN 0.225 nan 8.300 nan 0.000 0.468 71 T N 4.210 118.363 114.554 -0.669 0.000 2.881 71 T HA 0.514 4.862 4.350 -0.004 0.000 0.291 71 T C -3.012 171.326 174.700 -0.605 0.000 0.990 71 T CA -1.731 59.969 62.100 -0.666 0.000 0.976 71 T CB 1.284 70.007 68.868 -0.242 0.000 0.970 71 T HN 0.553 nan 8.240 nan 0.000 0.438 72 P HA 0.291 nan 4.420 nan 0.000 0.271 72 P C -0.722 176.593 177.300 0.026 0.000 1.226 72 P CA -0.097 62.888 63.100 -0.192 0.000 0.765 72 P CB 0.657 32.313 31.700 -0.073 0.000 0.835 73 T N 2.342 117.005 114.554 0.180 0.000 2.893 73 T HA 0.126 4.473 4.350 -0.004 0.000 0.293 73 T C 1.325 176.124 174.700 0.165 0.000 1.027 73 T CA -0.490 61.701 62.100 0.151 0.000 0.988 73 T CB 1.512 70.466 68.868 0.144 0.000 1.043 73 T HN 0.388 nan 8.240 nan 0.000 0.461 74 E N 1.278 121.545 120.200 0.111 0.000 2.265 74 E HA -0.127 4.220 4.350 -0.004 0.000 0.196 74 E C 1.305 177.959 176.600 0.090 0.000 0.996 74 E CA 1.430 57.886 56.400 0.093 0.000 0.832 74 E CB -0.399 29.338 29.700 0.061 0.000 0.756 74 E HN 0.709 nan 8.360 nan 0.000 0.491 75 T N -2.041 112.567 114.554 0.090 0.000 3.129 75 T HA 0.190 4.538 4.350 -0.004 0.000 0.267 75 T C -0.134 174.616 174.700 0.083 0.000 1.018 75 T CA -0.630 61.514 62.100 0.074 0.000 0.903 75 T CB 0.267 69.165 68.868 0.050 0.000 1.067 75 T HN -0.153 nan 8.240 nan 0.000 0.549 76 D N 2.910 123.394 120.400 0.139 0.000 2.391 76 D HA 0.377 5.015 4.640 -0.004 0.000 0.245 76 D C -0.274 176.141 176.300 0.193 0.000 1.069 76 D CA -0.096 53.973 54.000 0.116 0.000 0.831 76 D CB 2.202 43.089 40.800 0.145 0.000 1.204 76 D HN 0.430 nan 8.370 nan 0.000 0.503 77 T N -0.330 114.230 114.554 0.009 0.000 2.824 77 T HA 0.646 4.993 4.350 -0.004 0.000 0.280 77 T C -0.599 174.047 174.700 -0.089 0.000 0.995 77 T CA -0.539 61.652 62.100 0.151 0.000 1.009 77 T CB 0.912 69.895 68.868 0.191 0.000 0.955 77 T HN 0.148 nan 8.240 nan 0.000 0.452 78 Y N 0.501 120.987 120.300 0.309 0.000 2.536 78 Y HA 0.776 5.323 4.550 -0.005 0.000 0.347 78 Y C 0.231 176.163 175.900 0.052 0.000 1.000 78 Y CA -0.989 57.196 58.100 0.141 0.000 1.051 78 Y CB 2.388 40.890 38.460 0.070 0.000 1.259 78 Y HN 1.191 nan 8.280 nan 0.000 0.468 79 A N 0.330 123.141 122.820 -0.015 0.000 2.609 79 A HA 0.675 4.993 4.320 -0.004 0.000 0.291 79 A C -1.905 175.571 177.584 -0.179 0.000 1.096 79 A CA -0.743 51.166 52.037 -0.213 0.000 0.684 79 A CB 1.192 19.700 19.000 -0.820 0.000 1.282 79 A HN 0.829 nan 8.150 nan 0.000 0.412 80 c N 1.108 119.609 118.600 -0.166 0.000 2.301 80 c HA 0.753 5.320 4.570 -0.004 0.000 0.323 80 c C 0.144 174.163 174.090 -0.118 0.000 1.265 80 c CA -0.468 55.788 56.329 -0.121 0.000 1.503 80 c CB -0.182 42.280 42.510 -0.079 0.000 2.195 80 c HN 0.831 nan 8.230 nan 0.000 0.477 81 R N 4.720 125.155 120.500 -0.108 0.000 2.312 81 R HA 0.758 5.096 4.340 -0.004 0.000 0.311 81 R C -1.433 174.829 176.300 -0.063 0.000 1.004 81 R CA -0.279 55.774 56.100 -0.078 0.000 0.902 81 R CB 1.277 31.534 30.300 -0.071 0.000 1.073 81 R HN 0.635 nan 8.270 nan 0.000 0.457 82 V N 4.326 124.210 119.914 -0.050 0.000 2.735 82 V HA 0.392 4.509 4.120 -0.004 0.000 0.310 82 V C -0.670 175.406 176.094 -0.031 0.000 1.061 82 V CA -0.799 61.464 62.300 -0.062 0.000 0.913 82 V CB 2.146 33.920 31.823 -0.082 0.000 1.005 82 V HN 0.718 nan 8.190 nan 0.000 0.428 83 K N 2.465 122.846 120.400 -0.032 0.000 2.413 83 K HA 0.660 4.978 4.320 -0.004 0.000 0.257 83 K C -1.557 175.069 176.600 0.043 0.000 0.946 83 K CA -0.697 55.592 56.287 0.002 0.000 0.823 83 K CB 1.320 33.812 32.500 -0.012 0.000 1.109 83 K HN 0.869 nan 8.250 nan 0.000 0.427 84 H N 1.346 120.382 119.070 -0.056 0.000 2.894 84 H HA 0.185 4.740 4.556 -0.002 0.000 0.367 84 H C 0.019 175.349 175.328 0.004 0.000 1.144 84 H CA -0.471 55.551 56.048 -0.043 0.000 1.180 84 H CB 1.676 31.403 29.762 -0.059 0.000 1.758 84 H HN 0.610 nan 8.280 nan 0.000 0.541 85 D N 1.453 121.555 120.400 -0.496 0.000 2.149 85 D HA -0.173 4.464 4.640 -0.004 0.000 0.194 85 D C 1.323 177.519 176.300 -0.174 0.000 1.001 85 D CA 1.727 55.543 54.000 -0.307 0.000 0.849 85 D CB 0.006 40.612 40.800 -0.324 0.000 0.939 85 D HN 0.369 nan 8.370 nan 0.000 0.449 86 S N -1.046 114.551 115.700 -0.172 0.000 2.786 86 S HA 0.127 4.595 4.470 -0.004 0.000 0.223 86 S C 0.334 175.000 174.600 0.111 0.000 0.956 86 S CA -0.065 58.175 58.200 0.068 0.000 0.961 86 S CB -0.257 63.091 63.200 0.247 0.000 0.784 86 S HN 0.116 nan 8.310 nan 0.000 0.519 87 M N 0.669 120.315 119.600 0.077 0.000 2.053 87 M HA 0.375 4.852 4.480 -0.004 0.000 0.297 87 M C 1.007 177.328 176.300 0.036 0.000 0.921 87 M CA -0.434 54.909 55.300 0.071 0.000 0.918 87 M CB 1.731 34.385 32.600 0.090 0.000 1.499 87 M HN 0.107 nan 8.290 nan 0.000 0.422 88 A N 3.220 126.057 122.820 0.029 0.000 1.985 88 A HA -0.178 4.139 4.320 -0.004 0.000 0.223 88 A C 0.583 178.176 177.584 0.015 0.000 1.189 88 A CA 1.935 53.982 52.037 0.017 0.000 0.658 88 A CB -0.405 18.607 19.000 0.019 0.000 0.820 88 A HN 0.835 nan 8.150 nan 0.000 0.464 89 E N -2.219 117.994 120.200 0.022 0.000 2.412 89 E HA 0.520 4.868 4.350 -0.004 0.000 0.279 89 E C -3.178 173.437 176.600 0.026 0.000 0.984 89 E CA -2.717 53.695 56.400 0.020 0.000 0.788 89 E CB 0.401 30.113 29.700 0.020 0.000 1.277 89 E HN -0.093 nan 8.360 nan 0.000 0.455 90 P HA -0.067 nan 4.420 nan 0.000 0.260 90 P C -1.032 176.284 177.300 0.026 0.000 1.172 90 P CA 0.361 63.472 63.100 0.018 0.000 0.760 90 P CB 0.388 32.093 31.700 0.010 0.000 0.773 91 K N 2.571 122.984 120.400 0.022 0.000 2.234 91 K HA 0.354 4.672 4.320 -0.004 0.000 0.277 91 K C -0.814 175.797 176.600 0.019 0.000 1.038 91 K CA -0.284 56.021 56.287 0.031 0.000 0.888 91 K CB 0.583 33.101 32.500 0.031 0.000 1.091 91 K HN 0.329 nan 8.250 nan 0.000 0.467 92 T N 3.343 117.925 114.554 0.046 0.000 2.791 92 T HA 0.211 4.558 4.350 -0.004 0.000 0.288 92 T C -0.780 173.974 174.700 0.090 0.000 0.999 92 T CA -0.735 61.373 62.100 0.013 0.000 0.952 92 T CB 1.139 70.020 68.868 0.022 0.000 0.938 92 T HN 0.446 nan 8.240 nan 0.000 0.444 93 V N 3.866 123.796 119.914 0.025 0.000 2.483 93 V HA 0.729 4.847 4.120 -0.004 0.000 0.295 93 V C -1.403 174.712 176.094 0.034 0.000 1.035 93 V CA -0.609 61.764 62.300 0.120 0.000 0.896 93 V CB 0.773 32.654 31.823 0.097 0.000 0.986 93 V HN 0.723 nan 8.190 nan 0.000 0.447 94 Y N 3.919 124.271 120.300 0.087 0.000 2.480 94 Y HA 0.577 5.125 4.550 -0.004 0.000 0.323 94 Y C -0.111 175.899 175.900 0.183 0.000 1.267 94 Y CA -0.443 57.736 58.100 0.132 0.000 1.336 94 Y CB 1.104 39.622 38.460 0.096 0.000 1.361 94 Y HN 0.905 nan 8.280 nan 0.000 0.518 95 W N 3.254 124.654 121.300 0.166 0.000 2.438 95 W HA 0.375 5.033 4.660 -0.005 0.000 0.324 95 W C -1.154 175.460 176.519 0.159 0.000 1.119 95 W CA -0.934 56.485 57.345 0.123 0.000 1.221 95 W CB 0.760 30.264 29.460 0.074 0.000 1.253 95 W HN 0.537 nan 8.180 nan 0.000 0.555 96 D N 4.336 124.228 120.400 -0.846 0.000 2.163 96 D HA 0.175 4.812 4.640 -0.004 0.000 0.248 96 D C 0.363 175.806 176.300 -1.428 0.000 1.035 96 D CA -0.820 52.724 54.000 -0.761 0.000 0.872 96 D CB 1.298 41.872 40.800 -0.376 0.000 1.183 96 D HN 0.593 nan 8.370 nan 0.000 0.445 97 R N 0.874 120.798 120.500 -0.959 0.000 2.808 97 R HA -0.048 4.290 4.340 -0.004 0.000 0.215 97 R C -0.624 175.498 176.300 -0.297 0.000 1.569 97 R CA 0.425 56.109 56.100 -0.693 0.000 1.396 97 R CB -0.104 30.060 30.300 -0.226 0.000 1.048 97 R HN 0.418 nan 8.270 nan 0.000 0.501 98 D N -1.040 119.187 120.400 -0.287 0.000 2.760 98 D HA 0.036 4.673 4.640 -0.004 0.000 0.285 98 D C 0.804 177.165 176.300 0.101 0.000 1.178 98 D CA 0.189 54.163 54.000 -0.044 0.000 1.031 98 D CB -0.078 40.682 40.800 -0.065 0.000 1.544 98 D HN 0.124 nan 8.370 nan 0.000 0.468 99 M N 0.000 119.670 119.600 0.116 0.000 2.572 99 M HA 0.000 4.477 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.483 55.300 0.306 0.000 0.988 99 M CB 0.000 32.781 32.600 0.302 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411