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 1u58_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP KTVYWDRD 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 0.000 176.185 176.117 0.113 0.000 1.063 1 I CA 0.000 61.312 61.300 0.019 0.000 1.566 1 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 2 Q N 5.219 125.095 119.800 0.127 0.000 2.325 2 Q HA 0.500 4.839 4.340 -0.000 0.000 0.270 2 Q C -1.125 175.000 176.000 0.207 0.000 1.020 2 Q CA -0.647 55.281 55.803 0.209 0.000 0.785 2 Q CB 3.073 31.907 28.738 0.158 0.000 1.259 2 Q HN 0.456 nan 8.270 nan 0.000 0.452 3 K N 1.479 122.050 120.400 0.284 0.000 2.463 3 K HA 0.361 4.681 4.320 -0.000 0.000 0.255 3 K C -0.617 176.083 176.600 0.167 0.000 0.942 3 K CA -0.359 56.047 56.287 0.198 0.000 0.814 3 K CB 1.220 33.836 32.500 0.193 0.000 1.122 3 K HN 0.627 nan 8.250 nan 0.000 0.425 4 T N 2.236 116.860 114.554 0.117 0.000 2.884 4 T HA 0.343 4.693 4.350 -0.000 0.000 0.298 4 T C -2.140 172.583 174.700 0.038 0.000 0.998 4 T CA -1.498 60.644 62.100 0.070 0.000 1.124 4 T CB 0.804 69.717 68.868 0.075 0.000 0.931 4 T HN 0.375 nan 8.240 nan 0.000 0.531 5 P HA 0.146 nan 4.420 nan 0.000 0.271 5 P C -0.685 176.636 177.300 0.034 0.000 1.218 5 P CA -0.452 62.663 63.100 0.024 0.000 0.780 5 P CB 0.672 32.271 31.700 -0.167 0.000 0.901 6 Q N 1.793 121.630 119.800 0.062 0.000 2.230 6 Q HA 0.556 4.895 4.340 -0.000 0.000 0.253 6 Q C -1.074 174.947 176.000 0.036 0.000 0.919 6 Q CA -0.654 55.175 55.803 0.042 0.000 0.908 6 Q CB 0.656 29.416 28.738 0.036 0.000 1.245 6 Q HN 0.396 nan 8.270 nan 0.000 0.437 7 I N 3.292 123.889 120.570 0.046 0.000 2.478 7 I HA 0.294 4.463 4.170 -0.000 0.000 0.287 7 I C -0.948 175.237 176.117 0.112 0.000 1.042 7 I CA -0.623 60.712 61.300 0.059 0.000 1.067 7 I CB 2.097 40.112 38.000 0.024 0.000 1.233 7 I HN 0.579 nan 8.210 nan 0.000 0.431 8 Q N 5.317 125.228 119.800 0.185 0.000 2.340 8 Q HA 0.674 5.014 4.340 -0.000 0.000 0.268 8 Q C -1.315 174.880 176.000 0.324 0.000 1.031 8 Q CA -0.842 55.129 55.803 0.279 0.000 0.804 8 Q CB 3.568 32.520 28.738 0.355 0.000 1.286 8 Q HN 0.397 nan 8.270 nan 0.000 0.448 9 V N 3.640 123.729 119.914 0.292 0.000 2.487 9 V HA 0.646 4.766 4.120 -0.000 0.000 0.298 9 V C -1.077 175.146 176.094 0.215 0.000 1.028 9 V CA -0.729 61.636 62.300 0.108 0.000 0.860 9 V CB 0.493 32.371 31.823 0.092 0.000 0.991 9 V HN 0.769 nan 8.190 nan 0.000 0.427 10 Y N 1.628 121.852 120.300 -0.126 0.000 2.677 10 Y HA 0.758 5.307 4.550 -0.000 0.000 0.334 10 Y C -0.311 175.423 175.900 -0.277 0.000 1.196 10 Y CA -1.109 56.935 58.100 -0.093 0.000 1.059 10 Y CB 0.959 39.441 38.460 0.038 0.000 1.315 10 Y HN 0.556 nan 8.280 nan 0.000 0.455 11 S N 1.127 116.788 115.700 -0.066 0.000 2.690 11 S HA 0.449 4.918 4.470 -0.000 0.000 0.291 11 S C 0.820 175.466 174.600 0.076 0.000 1.138 11 S CA -0.567 57.576 58.200 -0.096 0.000 1.013 11 S CB 2.145 65.383 63.200 0.064 0.000 1.053 11 S HN 1.023 nan 8.310 nan 0.000 0.539 12 R N 0.259 120.776 120.500 0.028 0.000 2.073 12 R HA -0.049 4.291 4.340 -0.000 0.000 0.234 12 R C -0.162 176.038 176.300 -0.167 0.000 1.134 12 R CA 1.385 57.471 56.100 -0.023 0.000 0.952 12 R CB -0.260 30.053 30.300 0.022 0.000 0.850 12 R HN 0.826 nan 8.270 nan 0.000 0.433 13 H N -1.159 117.955 119.070 0.074 0.000 2.834 13 H HA 0.385 4.941 4.556 -0.001 0.000 0.369 13 H C -2.432 172.965 175.328 0.115 0.000 1.174 13 H CA -2.253 53.838 56.048 0.072 0.000 1.165 13 H CB 1.854 31.638 29.762 0.037 0.000 1.820 13 H HN 0.041 nan 8.280 nan 0.000 0.558 14 P HA -0.000 nan 4.420 nan 0.000 0.264 14 P C -2.519 174.906 177.300 0.208 0.000 1.183 14 P CA -0.866 62.359 63.100 0.209 0.000 0.763 14 P CB -0.193 31.596 31.700 0.148 0.000 0.807 15 P HA 0.181 nan 4.420 nan 0.000 0.276 15 P C -0.714 176.655 177.300 0.116 0.000 1.235 15 P CA 0.138 63.378 63.100 0.233 0.000 0.772 15 P CB 0.873 32.840 31.700 0.445 0.000 0.871 16 E N 2.184 122.414 120.200 0.050 0.000 2.191 16 E HA 0.233 4.583 4.350 -0.000 0.000 0.263 16 E C -0.379 176.221 176.600 0.001 0.000 0.881 16 E CA -0.941 55.474 56.400 0.024 0.000 0.757 16 E CB 0.941 30.645 29.700 0.006 0.000 1.147 16 E HN 0.339 nan 8.360 nan 0.000 0.414 17 N N 1.600 120.310 118.700 0.018 0.000 2.294 17 N HA -0.040 4.699 4.740 -0.000 0.000 0.263 17 N C 1.051 176.557 175.510 -0.007 0.000 1.281 17 N CA 1.500 54.559 53.050 0.015 0.000 0.846 17 N CB 0.773 39.277 38.487 0.028 0.000 1.061 17 N HN 0.954 nan 8.380 nan 0.000 0.478 18 G N 0.972 109.761 108.800 -0.019 0.000 2.179 18 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.260 18 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.260 18 G C 0.177 175.048 174.900 -0.049 0.000 0.977 18 G CA 0.647 45.731 45.100 -0.026 0.000 0.641 18 G HN 0.684 nan 8.290 nan 0.000 0.533 19 K N 1.023 121.378 120.400 -0.075 0.000 2.221 19 K HA 0.613 4.933 4.320 -0.000 0.000 0.258 19 K C -2.525 173.990 176.600 -0.141 0.000 0.944 19 K CA -2.360 53.875 56.287 -0.088 0.000 0.823 19 K CB 2.002 34.458 32.500 -0.073 0.000 1.113 19 K HN -0.034 nan 8.250 nan 0.000 0.431 20 P HA 0.119 nan 4.420 nan 0.000 0.269 20 P C -1.080 176.134 177.300 -0.144 0.000 1.209 20 P CA -0.201 62.820 63.100 -0.133 0.000 0.776 20 P CB 0.586 32.245 31.700 -0.069 0.000 0.876 21 N N 1.178 119.779 118.700 -0.164 0.000 3.179 21 N HA 0.451 5.190 4.740 -0.000 0.000 0.250 21 N C -1.779 173.810 175.510 0.132 0.000 1.507 21 N CA -0.491 52.516 53.050 -0.072 0.000 0.883 21 N CB 1.229 39.572 38.487 -0.240 0.000 1.435 21 N HN 0.143 nan 8.380 nan 0.000 0.532 22 I N 1.552 122.257 120.570 0.224 0.000 2.545 22 I HA 0.396 4.566 4.170 -0.000 0.000 0.292 22 I C -0.803 175.317 176.117 0.005 0.000 1.040 22 I CA -0.896 60.503 61.300 0.165 0.000 1.068 22 I CB 2.221 40.236 38.000 0.025 0.000 1.251 22 I HN 0.334 nan 8.210 nan 0.000 0.424 23 L N 7.044 128.020 121.223 -0.412 0.000 2.317 23 L HA 0.537 4.876 4.340 -0.000 0.000 0.281 23 L C -0.760 175.753 176.870 -0.594 0.000 1.024 23 L CA -0.044 54.259 54.840 -0.896 0.000 0.810 23 L CB 1.118 42.157 42.059 -1.701 0.000 1.240 23 L HN 0.492 nan 8.230 nan 0.000 0.427 24 N N 3.243 121.520 118.700 -0.705 0.000 2.269 24 N HA 0.390 5.130 4.740 -0.000 0.000 0.304 24 N C -1.584 173.589 175.510 -0.560 0.000 1.072 24 N CA -0.358 52.317 53.050 -0.624 0.000 0.802 24 N CB 2.114 39.964 38.487 -1.062 0.000 1.348 24 N HN 0.607 nan 8.380 nan 0.000 0.484 25 c N 3.840 122.292 118.600 -0.247 0.000 2.335 25 c HA 0.412 4.981 4.570 -0.000 0.000 0.318 25 c C -0.983 173.182 174.090 0.125 0.000 1.150 25 c CA -0.676 55.603 56.329 -0.082 0.000 1.466 25 c CB -1.468 40.990 42.510 -0.087 0.000 2.024 25 c HN 0.642 nan 8.230 nan 0.000 0.429 26 Y N 5.520 125.866 120.300 0.077 0.000 2.353 26 Y HA 0.660 5.209 4.550 -0.000 0.000 0.340 26 Y C -0.496 175.509 175.900 0.176 0.000 0.972 26 Y CA -0.579 57.630 58.100 0.181 0.000 1.157 26 Y CB 1.279 39.932 38.460 0.321 0.000 1.157 26 Y HN 0.529 nan 8.280 nan 0.000 0.495 27 V N 6.451 126.387 119.914 0.037 0.000 2.448 27 V HA 0.640 4.760 4.120 -0.000 0.000 0.295 27 V C -0.214 175.948 176.094 0.113 0.000 1.025 27 V CA -0.390 61.931 62.300 0.034 0.000 0.859 27 V CB 1.605 33.435 31.823 0.013 0.000 0.988 27 V HN 0.888 nan 8.190 nan 0.000 0.431 28 T N 0.808 115.433 114.554 0.118 0.000 2.812 28 T HA 0.543 4.893 4.350 -0.000 0.000 0.294 28 T C -0.357 174.472 174.700 0.215 0.000 1.159 28 T CA -0.602 61.558 62.100 0.100 0.000 1.008 28 T CB 2.010 70.765 68.868 -0.189 0.000 1.289 28 T HN 0.438 nan 8.240 nan 0.000 0.514 29 Q N -0.574 119.272 119.800 0.077 0.000 2.503 29 Q HA -0.139 4.201 4.340 -0.000 0.000 0.267 29 Q C -0.512 175.565 176.000 0.129 0.000 1.030 29 Q CA 0.850 56.692 55.803 0.065 0.000 1.041 29 Q CB -2.432 26.343 28.738 0.063 0.000 1.406 29 Q HN 0.804 nan 8.270 nan 0.000 0.524 30 F N -1.638 118.352 119.950 0.067 0.000 2.509 30 F HA 0.887 5.414 4.527 -0.000 0.000 0.334 30 F C 0.200 176.167 175.800 0.278 0.000 1.060 30 F CA -1.095 56.906 58.000 0.001 0.000 0.997 30 F CB 1.313 40.105 39.000 -0.346 0.000 1.271 30 F HN 0.031 nan 8.300 nan 0.000 0.488 31 H N 0.501 119.794 119.070 0.371 0.000 3.140 31 H HA 0.290 4.845 4.556 -0.000 0.000 0.336 31 H C -3.140 172.490 175.328 0.503 0.000 1.142 31 H CA -1.364 54.959 56.048 0.459 0.000 1.308 31 H CB 2.978 32.909 29.762 0.283 0.000 1.970 31 H HN 0.486 nan 8.280 nan 0.000 0.521 32 P HA 0.158 nan 4.420 nan 0.000 0.277 32 P C -2.254 175.140 177.300 0.155 0.000 1.276 32 P CA -1.125 62.107 63.100 0.219 0.000 0.788 32 P CB 0.939 32.732 31.700 0.155 0.000 1.114 33 P HA -0.069 nan 4.420 nan 0.000 0.231 33 P C 0.510 177.790 177.300 -0.033 0.000 1.168 33 P CA 1.008 63.752 63.100 -0.593 0.000 0.779 33 P CB -0.329 30.474 31.700 -1.496 0.000 0.844 34 H N 0.810 119.840 119.070 -0.068 0.000 2.886 34 H HA 0.427 4.982 4.556 -0.000 0.000 0.329 34 H C -0.324 175.007 175.328 0.005 0.000 1.044 34 H CA 0.414 56.434 56.048 -0.048 0.000 1.456 34 H CB -0.231 29.482 29.762 -0.081 0.000 1.464 34 H HN -0.027 nan 8.280 nan 0.000 0.573 35 I N 3.530 123.721 120.570 -0.631 0.000 2.882 35 I HA 0.242 4.412 4.170 -0.000 0.000 0.298 35 I C -1.509 174.319 176.117 -0.481 0.000 1.462 35 I CA -0.535 60.468 61.300 -0.494 0.000 1.000 35 I CB 1.834 39.535 38.000 -0.497 0.000 1.340 35 I HN 0.716 nan 8.210 nan 0.000 0.462 36 E N 6.615 126.608 120.200 -0.344 0.000 2.210 36 E HA 0.629 4.979 4.350 -0.000 0.000 0.266 36 E C -1.397 175.099 176.600 -0.174 0.000 0.883 36 E CA -0.635 55.631 56.400 -0.224 0.000 0.761 36 E CB 2.874 32.479 29.700 -0.159 0.000 1.156 36 E HN 0.358 nan 8.360 nan 0.000 0.412 37 I N 2.473 122.960 120.570 -0.139 0.000 2.499 37 I HA 0.231 4.401 4.170 -0.000 0.000 0.288 37 I C -0.838 175.223 176.117 -0.094 0.000 1.048 37 I CA -0.658 60.571 61.300 -0.120 0.000 1.062 37 I CB 2.064 39.996 38.000 -0.114 0.000 1.238 37 I HN 0.371 nan 8.210 nan 0.000 0.426 38 Q N 6.150 125.898 119.800 -0.087 0.000 2.356 38 Q HA 0.638 4.978 4.340 -0.000 0.000 0.270 38 Q C -1.361 174.593 176.000 -0.077 0.000 1.058 38 Q CA -0.457 55.302 55.803 -0.074 0.000 0.802 38 Q CB 2.311 31.011 28.738 -0.064 0.000 1.303 38 Q HN 0.553 nan 8.270 nan 0.000 0.444 39 M N 3.635 123.193 119.600 -0.071 0.000 2.423 39 M HA 0.522 5.002 4.480 -0.000 0.000 0.335 39 M C -0.995 175.284 176.300 -0.034 0.000 1.177 39 M CA -0.574 54.685 55.300 -0.067 0.000 1.038 39 M CB 1.129 33.675 32.600 -0.090 0.000 1.641 39 M HN 0.457 nan 8.290 nan 0.000 0.455 40 L N 2.114 123.328 121.223 -0.014 0.000 2.381 40 L HA 0.631 4.970 4.340 -0.000 0.000 0.268 40 L C -0.500 176.379 176.870 0.015 0.000 0.997 40 L CA -0.823 54.013 54.840 -0.008 0.000 0.818 40 L CB 2.116 44.152 42.059 -0.039 0.000 1.310 40 L HN 0.594 nan 8.230 nan 0.000 0.416 41 K N 2.725 123.095 120.400 -0.050 0.000 2.426 41 K HA 0.285 4.605 4.320 -0.000 0.000 0.254 41 K C -0.656 175.843 176.600 -0.168 0.000 0.936 41 K CA -0.539 55.602 56.287 -0.242 0.000 0.801 41 K CB 1.184 33.576 32.500 -0.180 0.000 1.139 41 K HN 0.677 nan 8.250 nan 0.000 0.424 42 N N 2.707 121.296 118.700 -0.185 0.000 2.714 42 N HA -0.227 4.513 4.740 -0.000 0.000 0.252 42 N C 0.593 176.090 175.510 -0.021 0.000 1.014 42 N CA 1.555 54.560 53.050 -0.076 0.000 0.735 42 N CB -1.258 37.182 38.487 -0.078 0.000 0.924 42 N HN 1.097 nan 8.380 nan 0.000 0.540 43 G N -1.414 107.391 108.800 0.008 0.000 2.184 43 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.264 43 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.264 43 G C 0.096 174.999 174.900 0.004 0.000 0.975 43 G CA 1.086 46.201 45.100 0.024 0.000 0.642 43 G HN 0.699 nan 8.290 nan 0.000 0.536 44 K N 0.847 121.241 120.400 -0.010 0.000 2.203 44 K HA 0.536 4.855 4.320 -0.000 0.000 0.251 44 K C 0.802 177.396 176.600 -0.012 0.000 0.944 44 K CA -0.838 55.443 56.287 -0.009 0.000 0.829 44 K CB 0.796 33.291 32.500 -0.008 0.000 1.125 44 K HN 0.303 nan 8.250 nan 0.000 0.430 45 K N 3.825 124.218 120.400 -0.011 0.000 2.448 45 K HA 0.097 4.417 4.320 -0.000 0.000 0.278 45 K C -0.499 176.098 176.600 -0.004 0.000 1.009 45 K CA -0.033 56.245 56.287 -0.013 0.000 0.995 45 K CB 0.358 32.847 32.500 -0.018 0.000 0.917 45 K HN 0.431 nan 8.250 nan 0.000 0.481 46 I N 5.161 125.730 120.570 -0.003 0.000 2.371 46 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 46 I C -1.245 174.869 176.117 -0.005 0.000 1.028 46 I CA -2.229 59.078 61.300 0.011 0.000 1.345 46 I CB 1.411 39.425 38.000 0.022 0.000 1.407 46 I HN 0.706 nan 8.210 nan 0.000 0.501 47 P HA -0.027 nan 4.420 nan 0.000 0.221 47 P C -0.059 177.231 177.300 -0.016 0.000 1.155 47 P CA 0.986 64.082 63.100 -0.007 0.000 0.812 47 P CB 0.280 31.981 31.700 0.001 0.000 0.801 48 K N 0.587 120.979 120.400 -0.013 0.000 2.354 48 K HA 0.456 4.775 4.320 -0.000 0.000 0.257 48 K C -1.082 175.486 176.600 -0.054 0.000 1.062 48 K CA -0.415 55.856 56.287 -0.026 0.000 0.971 48 K CB 1.553 34.047 32.500 -0.011 0.000 1.305 48 K HN -0.180 nan 8.250 nan 0.000 0.449 49 V N 2.908 122.772 119.914 -0.082 0.000 2.487 49 V HA 0.209 4.328 4.120 -0.000 0.000 0.298 49 V C -0.323 175.658 176.094 -0.188 0.000 1.028 49 V CA -0.919 61.300 62.300 -0.135 0.000 0.860 49 V CB 1.787 33.540 31.823 -0.116 0.000 0.991 49 V HN 0.650 nan 8.190 nan 0.000 0.427 50 E N 4.928 124.923 120.200 -0.342 0.000 2.197 50 E HA 0.520 4.870 4.350 -0.000 0.000 0.281 50 E C -0.819 175.516 176.600 -0.442 0.000 0.995 50 E CA -0.640 55.509 56.400 -0.419 0.000 0.808 50 E CB 1.371 30.735 29.700 -0.559 0.000 1.093 50 E HN 0.439 nan 8.360 nan 0.000 0.394 51 M N 2.043 121.523 119.600 -0.199 0.000 2.268 51 M HA 0.216 4.696 4.480 -0.000 0.000 0.344 51 M C 0.223 176.529 176.300 0.011 0.000 1.106 51 M CA -0.722 54.530 55.300 -0.079 0.000 1.010 51 M CB 1.199 33.775 32.600 -0.040 0.000 1.649 51 M HN 0.502 nan 8.290 nan 0.000 0.443 52 S N 1.748 117.508 115.700 0.101 0.000 2.596 52 S HA 0.176 4.646 4.470 -0.000 0.000 0.260 52 S C -0.013 174.635 174.600 0.081 0.000 1.336 52 S CA -0.567 57.709 58.200 0.127 0.000 0.993 52 S CB 0.541 63.850 63.200 0.182 0.000 0.923 52 S HN 0.640 nan 8.310 nan 0.000 0.567 53 D N 0.973 121.412 120.400 0.063 0.000 2.449 53 D HA 0.008 4.648 4.640 -0.000 0.000 0.236 53 D C 0.050 176.362 176.300 0.020 0.000 1.149 53 D CA 0.629 54.649 54.000 0.034 0.000 0.878 53 D CB 0.320 41.130 40.800 0.017 0.000 1.198 53 D HN 0.602 nan 8.370 nan 0.000 0.446 54 M N 1.520 121.125 119.600 0.008 0.000 2.216 54 M HA 0.183 4.663 4.480 -0.000 0.000 0.356 54 M C -0.117 176.122 176.300 -0.100 0.000 1.205 54 M CA 0.217 55.507 55.300 -0.017 0.000 1.122 54 M CB 1.069 33.699 32.600 0.051 0.000 1.571 54 M HN 0.261 nan 8.290 nan 0.000 0.464 55 S N 2.942 118.426 115.700 -0.361 0.000 2.840 55 S HA 0.895 5.365 4.470 -0.000 0.000 0.307 55 S C -1.647 172.707 174.600 -0.411 0.000 1.180 55 S CA -0.684 57.251 58.200 -0.441 0.000 0.846 55 S CB 1.327 64.141 63.200 -0.643 0.000 1.233 55 S HN 0.634 nan 8.310 nan 0.000 0.548 56 F N -0.333 119.404 119.950 -0.356 0.000 2.631 56 F HA 0.851 5.378 4.527 -0.000 0.000 0.308 56 F C -0.353 175.445 175.800 -0.003 0.000 1.097 56 F CA -0.812 57.009 58.000 -0.299 0.000 0.952 56 F CB 0.857 39.423 39.000 -0.724 0.000 1.307 56 F HN 0.381 nan 8.300 nan 0.000 0.450 57 S N 0.841 116.719 115.700 0.297 0.000 2.694 57 S HA 0.280 4.749 4.470 -0.000 0.000 0.278 57 S C 1.086 175.665 174.600 -0.034 0.000 1.152 57 S CA -0.427 57.841 58.200 0.114 0.000 1.010 57 S CB 1.153 64.364 63.200 0.017 0.000 1.104 57 S HN 0.852 nan 8.310 nan 0.000 0.547 58 K N 0.879 121.186 120.400 -0.155 0.000 2.211 58 K HA -0.125 4.195 4.320 -0.000 0.000 0.203 58 K C 0.585 176.887 176.600 -0.495 0.000 1.050 58 K CA 1.752 57.847 56.287 -0.320 0.000 0.945 58 K CB -0.469 31.896 32.500 -0.225 0.000 0.732 58 K HN 0.587 nan 8.250 nan 0.000 0.451 59 D N -0.595 119.634 120.400 -0.286 0.000 2.324 59 D HA -0.144 4.496 4.640 -0.000 0.000 0.235 59 D C -0.244 175.991 176.300 -0.107 0.000 1.095 59 D CA 0.053 53.928 54.000 -0.208 0.000 0.871 59 D CB -0.566 40.197 40.800 -0.061 0.000 0.906 59 D HN 0.592 nan 8.370 nan 0.000 0.522 60 W N -0.209 121.047 121.300 -0.073 0.000 1.628 60 W HA -0.289 4.371 4.660 -0.000 0.000 0.245 60 W C 0.414 176.703 176.519 -0.383 0.000 0.995 60 W CA 0.494 57.661 57.345 -0.296 0.000 0.424 60 W CB -2.469 26.799 29.460 -0.320 0.000 2.004 60 W HN 0.212 nan 8.180 nan 0.000 1.271 61 S N 0.741 116.421 115.700 -0.033 0.000 2.580 61 S HA 0.617 5.087 4.470 -0.000 0.000 0.274 61 S C -0.203 174.220 174.600 -0.295 0.000 1.329 61 S CA -0.627 57.523 58.200 -0.082 0.000 1.036 61 S CB 0.920 64.124 63.200 0.006 0.000 0.919 61 S HN 0.065 nan 8.310 nan 0.000 0.515 62 F N 1.628 121.355 119.950 -0.372 0.000 2.370 62 F HA 0.600 5.127 4.527 -0.000 0.000 0.324 62 F C 0.209 175.627 175.800 -0.637 0.000 1.116 62 F CA -0.487 57.148 58.000 -0.608 0.000 1.123 62 F CB 0.893 39.263 39.000 -1.050 0.000 1.238 62 F HN 0.780 nan 8.300 nan 0.000 0.536 63 Y N 0.347 120.567 120.300 -0.134 0.000 2.581 63 Y HA 0.792 5.342 4.550 -0.001 0.000 0.337 63 Y C -1.657 174.365 175.900 0.203 0.000 1.108 63 Y CA -1.727 56.378 58.100 0.009 0.000 1.033 63 Y CB 1.350 39.747 38.460 -0.105 0.000 1.318 63 Y HN 0.646 nan 8.280 nan 0.000 0.459 64 I N 2.705 123.513 120.570 0.395 0.000 2.908 64 I HA 0.570 4.740 4.170 -0.000 0.000 0.300 64 I C -2.264 174.106 176.117 0.423 0.000 1.385 64 I CA -1.225 60.279 61.300 0.341 0.000 1.004 64 I CB 2.355 40.509 38.000 0.258 0.000 1.309 64 I HN 0.832 nan 8.210 nan 0.000 0.449 65 L N 6.216 127.678 121.223 0.398 0.000 2.341 65 L HA 0.889 5.228 4.340 -0.000 0.000 0.278 65 L C -0.698 176.304 176.870 0.221 0.000 1.005 65 L CA -0.031 55.038 54.840 0.382 0.000 0.818 65 L CB 1.500 43.758 42.059 0.333 0.000 1.259 65 L HN 0.646 nan 8.230 nan 0.000 0.418 66 A N 3.392 126.291 122.820 0.131 0.000 2.324 66 A HA 0.834 5.153 4.320 -0.000 0.000 0.330 66 A C -1.279 176.307 177.584 0.004 0.000 1.165 66 A CA -0.229 51.808 52.037 -0.000 0.000 0.813 66 A CB 0.509 19.481 19.000 -0.048 0.000 1.197 66 A HN 1.028 nan 8.150 nan 0.000 0.484 67 H N -1.641 117.371 119.070 -0.097 0.000 3.042 67 H HA 0.836 5.392 4.556 -0.000 0.000 0.346 67 H C -0.849 174.401 175.328 -0.130 0.000 1.294 67 H CA -0.250 55.705 56.048 -0.155 0.000 1.141 67 H CB 1.613 31.288 29.762 -0.144 0.000 1.872 67 H HN 0.615 nan 8.280 nan 0.000 0.541 68 T N 0.495 115.023 114.554 -0.044 0.000 3.041 68 T HA 0.228 4.577 4.350 -0.000 0.000 0.321 68 T C -1.246 173.466 174.700 0.021 0.000 1.184 68 T CA -0.829 61.244 62.100 -0.045 0.000 1.050 68 T CB 1.268 70.076 68.868 -0.099 0.000 1.159 68 T HN 0.723 nan 8.240 nan 0.000 0.469 69 E N 2.908 123.160 120.200 0.088 0.000 2.414 69 E HA 0.451 4.801 4.350 -0.000 0.000 0.263 69 E C -0.598 176.143 176.600 0.236 0.000 1.000 69 E CA 0.080 56.566 56.400 0.144 0.000 0.914 69 E CB 0.426 30.181 29.700 0.092 0.000 0.948 69 E HN 0.467 nan 8.360 nan 0.000 0.444 70 F N -1.293 118.615 119.950 -0.071 0.000 2.693 70 F HA 0.407 4.933 4.527 -0.001 0.000 0.309 70 F C -1.295 174.483 175.800 -0.037 0.000 1.129 70 F CA -1.224 56.740 58.000 -0.061 0.000 0.948 70 F CB 1.231 40.135 39.000 -0.160 0.000 1.315 70 F HN 0.052 nan 8.300 nan 0.000 0.447 71 T N 4.559 118.983 114.554 -0.216 0.000 2.912 71 T HA 0.465 4.815 4.350 -0.000 0.000 0.326 71 T C -2.772 171.809 174.700 -0.199 0.000 1.080 71 T CA -1.059 60.859 62.100 -0.302 0.000 1.000 71 T CB 1.160 69.970 68.868 -0.098 0.000 1.008 71 T HN 0.504 nan 8.240 nan 0.000 0.473 72 P HA 0.312 nan 4.420 nan 0.000 0.274 72 P C -0.152 177.215 177.300 0.111 0.000 1.231 72 P CA -0.223 62.925 63.100 0.080 0.000 0.790 72 P CB 0.844 32.626 31.700 0.137 0.000 0.951 73 T N -3.158 111.510 114.554 0.189 0.000 2.858 73 T HA 0.230 4.579 4.350 -0.000 0.000 0.285 73 T C 1.036 175.807 174.700 0.119 0.000 1.052 73 T CA -0.641 61.527 62.100 0.114 0.000 1.009 73 T CB 1.484 70.409 68.868 0.095 0.000 1.241 73 T HN 0.482 nan 8.240 nan 0.000 0.542 74 E N 0.010 120.253 120.200 0.072 0.000 2.150 74 E HA -0.151 4.198 4.350 -0.000 0.000 0.193 74 E C 1.560 178.191 176.600 0.052 0.000 0.985 74 E CA 1.820 58.251 56.400 0.052 0.000 0.814 74 E CB -0.262 29.456 29.700 0.030 0.000 0.752 74 E HN 0.841 nan 8.360 nan 0.000 0.466 75 T N -1.728 112.859 114.554 0.055 0.000 3.022 75 T HA 0.072 4.422 4.350 -0.000 0.000 0.250 75 T C 0.355 175.083 174.700 0.046 0.000 1.060 75 T CA -0.373 61.749 62.100 0.038 0.000 1.013 75 T CB 0.090 68.971 68.868 0.022 0.000 0.982 75 T HN -0.102 nan 8.240 nan 0.000 0.508 76 D N 3.991 124.443 120.400 0.087 0.000 2.417 76 D HA 0.232 4.872 4.640 -0.000 0.000 0.250 76 D C 0.511 176.851 176.300 0.067 0.000 1.166 76 D CA 0.526 54.554 54.000 0.048 0.000 0.881 76 D CB 1.316 42.204 40.800 0.146 0.000 1.164 76 D HN 0.530 nan 8.370 nan 0.000 0.467 77 T N 0.050 114.570 114.554 -0.058 0.000 2.895 77 T HA 0.642 4.992 4.350 -0.000 0.000 0.283 77 T C -0.612 174.046 174.700 -0.069 0.000 1.014 77 T CA -0.697 61.444 62.100 0.068 0.000 1.037 77 T CB 0.939 69.864 68.868 0.096 0.000 1.006 77 T HN 0.199 nan 8.240 nan 0.000 0.468 78 Y N 0.045 120.550 120.300 0.343 0.000 2.512 78 Y HA 0.742 5.292 4.550 -0.000 0.000 0.348 78 Y C 0.206 176.224 175.900 0.196 0.000 0.990 78 Y CA -0.926 57.322 58.100 0.248 0.000 1.033 78 Y CB 2.469 41.069 38.460 0.232 0.000 1.259 78 Y HN 1.205 nan 8.280 nan 0.000 0.461 79 A N 0.538 123.449 122.820 0.152 0.000 2.588 79 A HA 0.757 5.077 4.320 -0.000 0.000 0.290 79 A C -1.876 175.646 177.584 -0.104 0.000 1.136 79 A CA -0.758 51.224 52.037 -0.092 0.000 0.681 79 A CB 1.329 20.014 19.000 -0.525 0.000 1.282 79 A HN 0.841 nan 8.150 nan 0.000 0.421 80 c N 0.440 118.952 118.600 -0.148 0.000 2.441 80 c HA 0.853 5.423 4.570 -0.000 0.000 0.318 80 c C -0.216 173.794 174.090 -0.134 0.000 1.222 80 c CA -0.446 55.813 56.329 -0.117 0.000 1.474 80 c CB 0.609 43.068 42.510 -0.085 0.000 2.125 80 c HN 0.931 nan 8.230 nan 0.000 0.479 81 R N 4.483 124.914 120.500 -0.115 0.000 2.534 81 R HA 0.831 5.171 4.340 -0.000 0.000 0.301 81 R C -1.856 174.388 176.300 -0.093 0.000 0.961 81 R CA -0.357 55.680 56.100 -0.105 0.000 0.871 81 R CB 1.607 31.850 30.300 -0.096 0.000 1.170 81 R HN 0.624 nan 8.270 nan 0.000 0.446 82 V N 4.434 124.295 119.914 -0.088 0.000 2.638 82 V HA 0.403 4.522 4.120 -0.000 0.000 0.306 82 V C -0.793 175.251 176.094 -0.082 0.000 1.052 82 V CA -0.825 61.412 62.300 -0.106 0.000 0.885 82 V CB 1.927 33.675 31.823 -0.125 0.000 0.999 82 V HN 0.716 nan 8.190 nan 0.000 0.424 83 K N 4.324 124.668 120.400 -0.094 0.000 2.376 83 K HA 0.579 4.899 4.320 -0.000 0.000 0.257 83 K C -1.409 175.158 176.600 -0.056 0.000 0.939 83 K CA -0.561 55.690 56.287 -0.060 0.000 0.809 83 K CB 1.290 33.753 32.500 -0.061 0.000 1.121 83 K HN 0.949 nan 8.250 nan 0.000 0.425 84 H N 2.462 121.464 119.070 -0.113 0.000 2.996 84 H HA 0.283 4.839 4.556 -0.000 0.000 0.368 84 H C -0.170 175.148 175.328 -0.017 0.000 1.185 84 H CA 0.163 56.148 56.048 -0.105 0.000 1.160 84 H CB 2.478 32.155 29.762 -0.142 0.000 1.820 84 H HN 0.711 nan 8.280 nan 0.000 0.547 85 A N 2.561 125.059 122.820 -0.538 0.000 2.076 85 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 85 A C 2.140 179.681 177.584 -0.072 0.000 1.160 85 A CA 1.931 53.823 52.037 -0.241 0.000 0.653 85 A CB -0.666 18.192 19.000 -0.235 0.000 0.801 85 A HN 0.705 nan 8.150 nan 0.000 0.455 86 S N -1.110 114.642 115.700 0.086 0.000 2.474 86 S HA 0.104 4.573 4.470 -0.000 0.000 0.235 86 S C 0.721 175.407 174.600 0.143 0.000 0.997 86 S CA 0.562 58.892 58.200 0.218 0.000 0.949 86 S CB -0.413 63.018 63.200 0.385 0.000 0.766 86 S HN 0.494 nan 8.310 nan 0.000 0.517 87 M N 0.500 120.171 119.600 0.118 0.000 2.383 87 M HA 0.591 5.071 4.480 -0.000 0.000 0.325 87 M C 1.093 177.417 176.300 0.041 0.000 1.092 87 M CA -0.322 55.022 55.300 0.075 0.000 0.961 87 M CB 2.018 34.661 32.600 0.072 0.000 1.672 87 M HN 0.112 nan 8.290 nan 0.000 0.438 88 A N 2.371 125.211 122.820 0.033 0.000 1.933 88 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 88 A C 0.627 178.220 177.584 0.016 0.000 1.175 88 A CA 1.360 53.410 52.037 0.021 0.000 0.628 88 A CB -0.025 18.987 19.000 0.021 0.000 0.814 88 A HN 0.835 nan 8.150 nan 0.000 0.444 89 E N -0.779 119.432 120.200 0.018 0.000 2.336 89 E HA 0.428 4.778 4.350 -0.000 0.000 0.267 89 E C -2.824 173.782 176.600 0.010 0.000 0.906 89 E CA -2.556 53.851 56.400 0.012 0.000 0.781 89 E CB 1.109 30.818 29.700 0.015 0.000 1.261 89 E HN 0.020 nan 8.360 nan 0.000 0.436 90 P HA -0.001 nan 4.420 nan 0.000 0.267 90 P C -0.863 176.433 177.300 -0.007 0.000 1.200 90 P CA -0.009 63.084 63.100 -0.011 0.000 0.772 90 P CB 0.427 32.114 31.700 -0.022 0.000 0.855 91 K N 1.606 121.996 120.400 -0.016 0.000 2.213 91 K HA 0.434 4.754 4.320 -0.000 0.000 0.270 91 K C -0.817 175.758 176.600 -0.041 0.000 1.002 91 K CA -0.154 56.125 56.287 -0.013 0.000 0.868 91 K CB 0.381 32.878 32.500 -0.006 0.000 1.093 91 K HN 0.297 nan 8.250 nan 0.000 0.454 92 T N 3.400 117.928 114.554 -0.043 0.000 2.794 92 T HA 0.447 4.796 4.350 -0.000 0.000 0.280 92 T C -1.040 173.581 174.700 -0.132 0.000 0.987 92 T CA -0.656 61.364 62.100 -0.134 0.000 0.993 92 T CB 1.137 69.900 68.868 -0.176 0.000 0.939 92 T HN 0.280 nan 8.240 nan 0.000 0.449 93 V N 4.266 124.077 119.914 -0.171 0.000 2.444 93 V HA 0.391 4.510 4.120 -0.000 0.000 0.294 93 V C -1.033 174.991 176.094 -0.116 0.000 1.022 93 V CA -0.983 61.287 62.300 -0.049 0.000 0.850 93 V CB 0.925 32.764 31.823 0.027 0.000 0.992 93 V HN 0.803 nan 8.190 nan 0.000 0.426 94 Y N 2.560 122.927 120.300 0.112 0.000 2.299 94 Y HA 0.308 4.858 4.550 -0.000 0.000 0.326 94 Y C 0.111 176.148 175.900 0.229 0.000 1.164 94 Y CA -0.144 58.048 58.100 0.154 0.000 1.234 94 Y CB 0.927 39.450 38.460 0.105 0.000 1.219 94 Y HN 0.756 nan 8.280 nan 0.000 0.497 95 W N 5.409 126.838 121.300 0.215 0.000 2.308 95 W HA 0.108 4.768 4.660 -0.000 0.000 0.324 95 W C -0.526 176.100 176.519 0.178 0.000 1.387 95 W CA -0.822 56.620 57.345 0.162 0.000 1.250 95 W CB 0.274 29.812 29.460 0.131 0.000 1.257 95 W HN 0.417 nan 8.180 nan 0.000 0.554 96 D N 5.886 126.309 120.400 0.037 0.000 2.412 96 D HA 0.149 4.789 4.640 -0.000 0.000 0.224 96 D C 1.166 177.204 176.300 -0.438 0.000 1.093 96 D CA -0.267 53.631 54.000 -0.169 0.000 0.850 96 D CB 0.768 41.581 40.800 0.023 0.000 1.046 96 D HN 0.558 nan 8.370 nan 0.000 0.507 97 R N 2.302 122.344 120.500 -0.763 0.000 2.417 97 R HA -0.128 4.212 4.340 -0.000 0.000 0.220 97 R C 0.049 176.244 176.300 -0.175 0.000 1.128 97 R CA 0.935 56.588 56.100 -0.746 0.000 1.048 97 R CB 0.207 30.149 30.300 -0.597 0.000 0.835 97 R HN 0.522 nan 8.270 nan 0.000 0.483 98 D N 0.000 120.348 120.400 -0.087 0.000 6.856 98 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 98 D CA 0.000 54.001 54.000 0.001 0.000 0.868 98 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683