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 1t0n_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 0.000 176.139 176.117 0.037 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 37.985 38.000 -0.024 0.000 1.214 2 Q N 4.574 124.427 119.800 0.088 0.000 2.235 2 Q HA 0.632 4.970 4.340 -0.004 0.000 0.256 2 Q C -0.643 175.474 176.000 0.196 0.000 0.951 2 Q CA -0.890 55.020 55.803 0.179 0.000 0.890 2 Q CB 2.831 31.673 28.738 0.174 0.000 1.279 2 Q HN 0.355 nan 8.270 nan 0.000 0.444 3 K N 1.217 121.791 120.400 0.289 0.000 2.323 3 K HA 0.353 4.671 4.320 -0.004 0.000 0.259 3 K C -0.863 175.879 176.600 0.236 0.000 0.947 3 K CA -0.505 55.919 56.287 0.229 0.000 0.819 3 K CB 1.751 34.384 32.500 0.220 0.000 1.109 3 K HN 0.418 nan 8.250 nan 0.000 0.429 4 T N 5.476 120.128 114.554 0.162 0.000 2.834 4 T HA 0.123 4.471 4.350 -0.004 0.000 0.298 4 T C -2.108 172.635 174.700 0.072 0.000 0.966 4 T CA -1.087 61.085 62.100 0.120 0.000 1.141 4 T CB 0.271 69.197 68.868 0.097 0.000 0.905 4 T HN 0.384 nan 8.240 nan 0.000 0.535 5 P HA 0.087 nan 4.420 nan 0.000 0.268 5 P C -0.700 176.614 177.300 0.024 0.000 1.205 5 P CA -0.446 62.660 63.100 0.011 0.000 0.771 5 P CB 0.693 32.262 31.700 -0.218 0.000 0.858 6 Q N 2.262 122.090 119.800 0.048 0.000 2.256 6 Q HA 0.558 4.896 4.340 -0.004 0.000 0.257 6 Q C -0.005 176.008 176.000 0.021 0.000 0.936 6 Q CA -0.553 55.270 55.803 0.032 0.000 0.903 6 Q CB 1.815 30.570 28.738 0.028 0.000 1.263 6 Q HN 0.486 nan 8.270 nan 0.000 0.440 7 I N 1.500 122.094 120.570 0.041 0.000 2.545 7 I HA 0.335 4.503 4.170 -0.004 0.000 0.292 7 I C -0.265 175.931 176.117 0.131 0.000 1.040 7 I CA -0.612 60.728 61.300 0.066 0.000 1.068 7 I CB 2.021 40.044 38.000 0.038 0.000 1.251 7 I HN 0.257 nan 8.210 nan 0.000 0.424 8 Q N 4.802 124.736 119.800 0.223 0.000 2.323 8 Q HA 0.608 4.946 4.340 -0.004 0.000 0.271 8 Q C -1.512 174.734 176.000 0.411 0.000 1.048 8 Q CA -0.775 55.223 55.803 0.324 0.000 0.792 8 Q CB 3.576 32.537 28.738 0.372 0.000 1.280 8 Q HN 0.385 nan 8.270 nan 0.000 0.441 9 V N 3.863 124.003 119.914 0.378 0.000 2.448 9 V HA 0.633 4.750 4.120 -0.004 0.000 0.295 9 V C -1.086 175.283 176.094 0.459 0.000 1.025 9 V CA -0.641 61.813 62.300 0.256 0.000 0.859 9 V CB 0.636 32.572 31.823 0.189 0.000 0.988 9 V HN 0.757 nan 8.190 nan 0.000 0.431 10 Y N 1.638 122.005 120.300 0.112 0.000 2.641 10 Y HA 0.719 5.267 4.550 -0.003 0.000 0.333 10 Y C -0.266 175.617 175.900 -0.028 0.000 1.174 10 Y CA -1.154 57.066 58.100 0.201 0.000 1.057 10 Y CB 0.977 39.543 38.460 0.176 0.000 1.322 10 Y HN 0.549 nan 8.280 nan 0.000 0.457 11 S N 1.253 117.063 115.700 0.183 0.000 2.610 11 S HA 0.380 4.847 4.470 -0.004 0.000 0.273 11 S C 0.821 175.472 174.600 0.084 0.000 1.274 11 S CA -0.455 57.764 58.200 0.033 0.000 1.023 11 S CB 2.004 65.359 63.200 0.259 0.000 0.962 11 S HN 1.018 nan 8.310 nan 0.000 0.523 12 R N 0.715 121.172 120.500 -0.072 0.000 2.075 12 R HA -0.039 4.298 4.340 -0.004 0.000 0.232 12 R C 0.106 176.221 176.300 -0.308 0.000 1.126 12 R CA 1.135 57.096 56.100 -0.233 0.000 0.963 12 R CB -0.106 29.926 30.300 -0.446 0.000 0.858 12 R HN 0.785 nan 8.270 nan 0.000 0.435 13 H N -0.600 118.522 119.070 0.087 0.000 2.670 13 H HA 0.348 4.902 4.556 -0.004 0.000 0.361 13 H C -2.387 173.010 175.328 0.114 0.000 1.169 13 H CA -2.849 53.245 56.048 0.076 0.000 1.198 13 H CB 1.318 31.101 29.762 0.034 0.000 1.700 13 H HN -0.012 nan 8.280 nan 0.000 0.542 14 P HA -0.016 nan 4.420 nan 0.000 0.264 14 P C -2.327 175.089 177.300 0.192 0.000 1.183 14 P CA -0.615 62.596 63.100 0.186 0.000 0.763 14 P CB -0.120 31.655 31.700 0.126 0.000 0.807 15 P HA 0.139 nan 4.420 nan 0.000 0.276 15 P C -0.767 176.616 177.300 0.138 0.000 1.235 15 P CA 0.218 63.466 63.100 0.246 0.000 0.772 15 P CB 0.965 32.960 31.700 0.492 0.000 0.871 16 E N 2.259 122.502 120.200 0.072 0.000 2.244 16 E HA 0.214 4.562 4.350 -0.004 0.000 0.260 16 E C -0.510 176.099 176.600 0.014 0.000 0.884 16 E CA -0.883 55.540 56.400 0.038 0.000 0.777 16 E CB 1.006 30.713 29.700 0.012 0.000 1.197 16 E HN 0.367 nan 8.360 nan 0.000 0.416 17 N N 1.371 120.093 118.700 0.037 0.000 2.359 17 N HA -0.007 4.731 4.740 -0.004 0.000 0.261 17 N C 1.082 176.591 175.510 -0.001 0.000 1.267 17 N CA 1.544 54.612 53.050 0.031 0.000 0.864 17 N CB 0.934 39.451 38.487 0.049 0.000 1.063 17 N HN 0.950 nan 8.380 nan 0.000 0.474 18 G N 1.111 109.899 108.800 -0.021 0.000 2.195 18 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.246 18 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.246 18 G C 0.190 175.057 174.900 -0.056 0.000 0.984 18 G CA 0.378 45.460 45.100 -0.029 0.000 0.633 18 G HN 0.648 nan 8.290 nan 0.000 0.525 19 K N 1.282 121.632 120.400 -0.084 0.000 2.265 19 K HA 0.566 4.883 4.320 -0.004 0.000 0.267 19 K C -2.557 173.948 176.600 -0.159 0.000 0.994 19 K CA -2.305 53.924 56.287 -0.097 0.000 0.860 19 K CB 1.662 34.118 32.500 -0.074 0.000 1.099 19 K HN -0.045 nan 8.250 nan 0.000 0.448 20 P HA -0.031 nan 4.420 nan 0.000 0.263 20 P C -0.956 176.255 177.300 -0.149 0.000 1.175 20 P CA 0.175 63.186 63.100 -0.147 0.000 0.761 20 P CB 0.511 32.167 31.700 -0.073 0.000 0.794 21 N N 2.070 120.645 118.700 -0.208 0.000 3.418 21 N HA 0.487 5.225 4.740 -0.004 0.000 0.316 21 N C -1.769 173.798 175.510 0.094 0.000 1.601 21 N CA -0.359 52.649 53.050 -0.070 0.000 0.805 21 N CB 1.300 39.641 38.487 -0.243 0.000 1.873 21 N HN 0.013 nan 8.380 nan 0.000 0.615 22 I N 2.114 122.799 120.570 0.192 0.000 2.533 22 I HA 0.380 4.548 4.170 -0.004 0.000 0.290 22 I C -0.763 175.352 176.117 -0.003 0.000 1.056 22 I CA -0.575 60.799 61.300 0.123 0.000 1.057 22 I CB 1.462 39.438 38.000 -0.041 0.000 1.240 22 I HN 0.422 nan 8.210 nan 0.000 0.423 23 L N 7.673 128.705 121.223 -0.319 0.000 2.282 23 L HA 0.516 4.854 4.340 -0.004 0.000 0.288 23 L C -0.391 176.165 176.870 -0.523 0.000 1.033 23 L CA 0.043 54.409 54.840 -0.789 0.000 0.807 23 L CB 0.692 41.812 42.059 -1.565 0.000 1.209 23 L HN 0.437 nan 8.230 nan 0.000 0.423 24 N N 3.303 121.631 118.700 -0.621 0.000 2.417 24 N HA 0.415 5.152 4.740 -0.004 0.000 0.300 24 N C -1.347 173.870 175.510 -0.488 0.000 1.102 24 N CA -0.346 52.361 53.050 -0.572 0.000 0.886 24 N CB 1.933 39.866 38.487 -0.924 0.000 1.203 24 N HN 0.616 nan 8.380 nan 0.000 0.496 25 c N 3.390 121.864 118.600 -0.210 0.000 2.534 25 c HA 0.348 4.915 4.570 -0.004 0.000 0.309 25 c C -0.993 173.176 174.090 0.132 0.000 1.072 25 c CA -0.769 55.532 56.329 -0.047 0.000 1.441 25 c CB -1.568 40.905 42.510 -0.062 0.000 1.906 25 c HN 0.633 nan 8.230 nan 0.000 0.429 26 Y N 5.486 125.848 120.300 0.104 0.000 2.383 26 Y HA 0.615 5.162 4.550 -0.005 0.000 0.344 26 Y C -0.388 175.620 175.900 0.179 0.000 0.986 26 Y CA -0.299 57.920 58.100 0.199 0.000 1.175 26 Y CB 1.016 39.686 38.460 0.349 0.000 1.152 26 Y HN 0.507 nan 8.280 nan 0.000 0.511 27 V N 6.808 126.724 119.914 0.005 0.000 2.409 27 V HA 0.564 4.681 4.120 -0.004 0.000 0.291 27 V C -0.058 176.065 176.094 0.049 0.000 1.020 27 V CA -0.387 61.905 62.300 -0.013 0.000 0.848 27 V CB 1.383 33.190 31.823 -0.026 0.000 0.990 27 V HN 0.887 nan 8.190 nan 0.000 0.430 28 T N 0.850 115.412 114.554 0.014 0.000 2.831 28 T HA 0.512 4.860 4.350 -0.004 0.000 0.287 28 T C -0.258 174.539 174.700 0.161 0.000 1.070 28 T CA -0.613 61.510 62.100 0.038 0.000 1.010 28 T CB 1.843 70.566 68.868 -0.242 0.000 1.264 28 T HN 0.419 nan 8.240 nan 0.000 0.532 29 Q N -0.394 119.437 119.800 0.052 0.000 2.461 29 Q HA -0.155 4.183 4.340 -0.004 0.000 0.273 29 Q C -0.486 175.598 176.000 0.139 0.000 1.163 29 Q CA 0.803 56.645 55.803 0.065 0.000 0.929 29 Q CB -2.503 26.270 28.738 0.058 0.000 1.334 29 Q HN 0.786 nan 8.270 nan 0.000 0.499 30 F N -1.992 117.999 119.950 0.070 0.000 2.523 30 F HA 0.881 5.406 4.527 -0.004 0.000 0.329 30 F C 0.117 176.073 175.800 0.260 0.000 1.061 30 F CA -1.134 56.862 58.000 -0.007 0.000 0.967 30 F CB 1.604 40.364 39.000 -0.400 0.000 1.218 30 F HN 0.039 nan 8.300 nan 0.000 0.480 31 H N 1.067 120.390 119.070 0.420 0.000 3.151 31 H HA 0.277 4.832 4.556 -0.001 0.000 0.333 31 H C -3.137 172.480 175.328 0.481 0.000 1.093 31 H CA -1.461 54.850 56.048 0.437 0.000 1.342 31 H CB 2.889 32.827 29.762 0.294 0.000 1.983 31 H HN 0.515 nan 8.280 nan 0.000 0.503 32 P HA 0.071 nan 4.420 nan 0.000 0.271 32 P C -2.145 175.207 177.300 0.086 0.000 1.244 32 P CA -0.915 62.282 63.100 0.161 0.000 0.793 32 P CB 0.785 32.547 31.700 0.103 0.000 0.984 33 P HA -0.147 nan 4.420 nan 0.000 0.223 33 P C 0.769 178.051 177.300 -0.030 0.000 1.151 33 P CA 1.236 63.970 63.100 -0.610 0.000 0.787 33 P CB -0.302 30.539 31.700 -1.430 0.000 0.788 34 H N 0.853 119.880 119.070 -0.073 0.000 2.975 34 H HA 0.282 4.828 4.556 -0.017 0.000 0.303 34 H C -0.477 174.871 175.328 0.033 0.000 1.023 34 H CA 0.320 56.344 56.048 -0.039 0.000 1.473 34 H CB 0.043 29.760 29.762 -0.075 0.000 1.498 34 H HN 0.048 nan 8.280 nan 0.000 0.549 35 I N 4.394 124.631 120.570 -0.555 0.000 2.918 35 I HA 0.203 4.371 4.170 -0.004 0.000 0.301 35 I C -1.364 174.469 176.117 -0.474 0.000 1.312 35 I CA -0.646 60.378 61.300 -0.460 0.000 1.007 35 I CB 2.427 40.107 38.000 -0.534 0.000 1.281 35 I HN 0.632 nan 8.210 nan 0.000 0.440 36 E N 7.115 127.111 120.200 -0.340 0.000 2.191 36 E HA 0.548 4.895 4.350 -0.004 0.000 0.263 36 E C -1.353 175.140 176.600 -0.177 0.000 0.881 36 E CA -0.550 55.714 56.400 -0.227 0.000 0.757 36 E CB 2.594 32.197 29.700 -0.162 0.000 1.147 36 E HN 0.378 nan 8.360 nan 0.000 0.414 37 I N 2.552 123.033 120.570 -0.149 0.000 2.465 37 I HA 0.261 4.428 4.170 -0.004 0.000 0.291 37 I C -0.277 175.780 176.117 -0.100 0.000 1.014 37 I CA -0.594 60.629 61.300 -0.128 0.000 1.093 37 I CB 1.664 39.589 38.000 -0.126 0.000 1.267 37 I HN 0.325 nan 8.210 nan 0.000 0.431 38 Q N 6.230 125.974 119.800 -0.093 0.000 2.397 38 Q HA 0.671 5.009 4.340 -0.004 0.000 0.275 38 Q C -1.274 174.674 176.000 -0.086 0.000 1.090 38 Q CA -0.936 54.819 55.803 -0.081 0.000 0.809 38 Q CB 3.535 32.231 28.738 -0.069 0.000 1.362 38 Q HN 0.536 nan 8.270 nan 0.000 0.431 39 M N 2.630 122.183 119.600 -0.079 0.000 2.383 39 M HA 0.543 5.021 4.480 -0.004 0.000 0.325 39 M C -1.169 175.101 176.300 -0.050 0.000 1.092 39 M CA -0.609 54.645 55.300 -0.078 0.000 0.961 39 M CB 1.515 34.058 32.600 -0.094 0.000 1.672 39 M HN 0.383 nan 8.290 nan 0.000 0.438 40 L N 2.391 123.586 121.223 -0.046 0.000 2.362 40 L HA 0.622 4.959 4.340 -0.004 0.000 0.271 40 L C -0.489 176.351 176.870 -0.050 0.000 1.002 40 L CA -0.757 54.057 54.840 -0.044 0.000 0.818 40 L CB 2.119 44.137 42.059 -0.067 0.000 1.298 40 L HN 0.614 nan 8.230 nan 0.000 0.420 41 K N 2.847 123.188 120.400 -0.098 0.000 2.394 41 K HA 0.309 4.627 4.320 -0.004 0.000 0.260 41 K C -0.430 176.055 176.600 -0.192 0.000 0.967 41 K CA -0.471 55.641 56.287 -0.291 0.000 0.855 41 K CB 0.708 33.068 32.500 -0.234 0.000 1.101 41 K HN 0.662 nan 8.250 nan 0.000 0.433 42 N N 3.215 121.800 118.700 -0.191 0.000 2.721 42 N HA -0.221 4.517 4.740 -0.004 0.000 0.249 42 N C 0.556 176.056 175.510 -0.018 0.000 1.072 42 N CA 1.546 54.552 53.050 -0.074 0.000 0.710 42 N CB -1.270 37.172 38.487 -0.076 0.000 0.993 42 N HN 1.112 nan 8.380 nan 0.000 0.547 43 G N -1.126 107.676 108.800 0.004 0.000 2.225 43 G HA2 -0.368 3.589 3.960 -0.004 0.000 0.254 43 G HA3 -0.368 3.589 3.960 -0.004 0.000 0.254 43 G C 0.029 174.926 174.900 -0.005 0.000 0.988 43 G CA 0.839 45.952 45.100 0.021 0.000 0.625 43 G HN 0.672 nan 8.290 nan 0.000 0.527 44 K N 1.233 121.620 120.400 -0.022 0.000 2.159 44 K HA 0.543 4.861 4.320 -0.004 0.000 0.266 44 K C 0.487 177.072 176.600 -0.024 0.000 0.975 44 K CA -0.831 55.444 56.287 -0.020 0.000 0.865 44 K CB 0.567 33.057 32.500 -0.017 0.000 1.087 44 K HN 0.167 nan 8.250 nan 0.000 0.446 45 K N 3.565 123.952 120.400 -0.022 0.000 2.489 45 K HA 0.023 4.341 4.320 -0.004 0.000 0.278 45 K C -0.131 176.458 176.600 -0.017 0.000 1.000 45 K CA 0.352 56.624 56.287 -0.025 0.000 1.012 45 K CB 0.319 32.804 32.500 -0.025 0.000 0.903 45 K HN 0.493 nan 8.250 nan 0.000 0.485 46 I N 5.515 126.075 120.570 -0.017 0.000 2.325 46 I HA 0.047 4.215 4.170 -0.004 0.000 0.291 46 I C -1.459 174.648 176.117 -0.017 0.000 1.019 46 I CA -1.969 59.328 61.300 -0.004 0.000 1.302 46 I CB 1.171 39.175 38.000 0.007 0.000 1.401 46 I HN 0.465 nan 8.210 nan 0.000 0.485 47 P HA -0.148 nan 4.420 nan 0.000 0.214 47 P C 0.332 177.615 177.300 -0.028 0.000 1.162 47 P CA 1.025 64.115 63.100 -0.017 0.000 0.879 47 P CB 0.159 31.854 31.700 -0.008 0.000 0.786 48 K N 0.886 121.272 120.400 -0.024 0.000 2.183 48 K HA 0.265 4.583 4.320 -0.004 0.000 0.272 48 K C -1.323 175.235 176.600 -0.070 0.000 1.113 48 K CA -0.115 56.149 56.287 -0.039 0.000 0.949 48 K CB -0.197 32.290 32.500 -0.021 0.000 1.365 48 K HN -0.166 nan 8.250 nan 0.000 0.420 49 V N 4.600 124.455 119.914 -0.098 0.000 2.443 49 V HA 0.206 4.324 4.120 -0.004 0.000 0.293 49 V C -0.368 175.605 176.094 -0.202 0.000 1.021 49 V CA -0.911 61.297 62.300 -0.152 0.000 0.848 49 V CB 1.577 33.327 31.823 -0.121 0.000 0.998 49 V HN 0.693 nan 8.190 nan 0.000 0.424 50 E N 4.859 124.840 120.200 -0.366 0.000 2.313 50 E HA 0.512 4.860 4.350 -0.004 0.000 0.272 50 E C -0.806 175.607 176.600 -0.313 0.000 1.038 50 E CA -0.586 55.578 56.400 -0.393 0.000 0.863 50 E CB 1.280 30.602 29.700 -0.629 0.000 1.060 50 E HN 0.403 nan 8.360 nan 0.000 0.402 51 M N 1.944 121.459 119.600 -0.141 0.000 2.253 51 M HA 0.200 4.677 4.480 -0.004 0.000 0.314 51 M C -0.035 176.276 176.300 0.018 0.000 1.019 51 M CA -0.712 54.559 55.300 -0.047 0.000 0.932 51 M CB 1.501 34.079 32.600 -0.035 0.000 1.606 51 M HN 0.508 nan 8.290 nan 0.000 0.430 52 S N 1.715 117.461 115.700 0.076 0.000 2.624 52 S HA 0.336 4.803 4.470 -0.004 0.000 0.263 52 S C -0.242 174.396 174.600 0.063 0.000 1.287 52 S CA -0.550 57.706 58.200 0.094 0.000 0.990 52 S CB 0.653 63.934 63.200 0.135 0.000 0.950 52 S HN 0.597 nan 8.310 nan 0.000 0.561 53 D N 0.505 120.936 120.400 0.051 0.000 2.368 53 D HA 0.252 4.889 4.640 -0.004 0.000 0.240 53 D C 0.022 176.336 176.300 0.023 0.000 1.169 53 D CA 0.168 54.188 54.000 0.034 0.000 0.906 53 D CB 0.304 41.120 40.800 0.027 0.000 1.187 53 D HN 0.581 nan 8.370 nan 0.000 0.435 54 M N 0.912 120.527 119.600 0.025 0.000 2.314 54 M HA 0.353 4.831 4.480 -0.004 0.000 0.342 54 M C -0.855 175.421 176.300 -0.039 0.000 1.171 54 M CA 0.103 55.411 55.300 0.013 0.000 1.098 54 M CB 0.690 33.338 32.600 0.080 0.000 1.559 54 M HN 0.314 nan 8.290 nan 0.000 0.459 55 S N 2.606 118.150 115.700 -0.261 0.000 2.697 55 S HA 0.826 5.294 4.470 -0.004 0.000 0.289 55 S C -1.386 172.995 174.600 -0.365 0.000 1.149 55 S CA -0.658 57.312 58.200 -0.383 0.000 0.850 55 S CB 1.793 64.574 63.200 -0.698 0.000 1.151 55 S HN 0.640 nan 8.310 nan 0.000 0.491 56 F N -0.165 119.590 119.950 -0.325 0.000 2.601 56 F HA 0.854 5.378 4.527 -0.006 0.000 0.309 56 F C -0.177 175.615 175.800 -0.014 0.000 1.089 56 F CA -0.897 56.908 58.000 -0.323 0.000 0.940 56 F CB 0.782 39.259 39.000 -0.871 0.000 1.273 56 F HN 0.571 nan 8.300 nan 0.000 0.450 57 S N 1.415 117.247 115.700 0.219 0.000 2.719 57 S HA 0.378 4.845 4.470 -0.004 0.000 0.285 57 S C 0.863 175.438 174.600 -0.041 0.000 1.137 57 S CA -0.805 57.424 58.200 0.049 0.000 1.012 57 S CB 1.195 64.400 63.200 0.009 0.000 1.134 57 S HN 0.746 nan 8.310 nan 0.000 0.544 58 K N 1.191 121.488 120.400 -0.173 0.000 2.218 58 K HA -0.148 4.170 4.320 -0.004 0.000 0.205 58 K C 0.945 177.247 176.600 -0.498 0.000 1.046 58 K CA 1.709 57.799 56.287 -0.328 0.000 0.933 58 K CB -0.859 31.493 32.500 -0.246 0.000 0.728 58 K HN 0.861 nan 8.250 nan 0.000 0.454 59 D N -2.392 117.838 120.400 -0.283 0.000 2.319 59 D HA -0.106 4.532 4.640 -0.004 0.000 0.230 59 D C 0.285 176.539 176.300 -0.077 0.000 1.094 59 D CA -0.078 53.782 54.000 -0.234 0.000 0.856 59 D CB -0.494 40.265 40.800 -0.068 0.000 0.915 59 D HN 0.324 nan 8.370 nan 0.000 0.517 60 W N -0.092 121.233 121.300 0.042 0.000 1.446 60 W HA -0.310 4.347 4.660 -0.005 0.000 0.238 60 W C 0.573 176.986 176.519 -0.176 0.000 0.976 60 W CA 0.464 57.755 57.345 -0.090 0.000 0.404 60 W CB -2.206 27.175 29.460 -0.131 0.000 1.980 60 W HN 0.196 nan 8.180 nan 0.000 1.274 61 S N 1.090 116.867 115.700 0.127 0.000 2.576 61 S HA 0.536 5.004 4.470 -0.004 0.000 0.276 61 S C -0.251 174.247 174.600 -0.170 0.000 1.339 61 S CA -0.459 57.772 58.200 0.052 0.000 1.039 61 S CB 0.735 63.977 63.200 0.070 0.000 0.902 61 S HN 0.079 nan 8.310 nan 0.000 0.516 62 F N 1.427 121.169 119.950 -0.346 0.000 2.380 62 F HA 0.627 5.156 4.527 0.004 0.000 0.321 62 F C 0.199 175.617 175.800 -0.636 0.000 1.103 62 F CA -0.690 56.989 58.000 -0.535 0.000 1.067 62 F CB 0.969 39.467 39.000 -0.837 0.000 1.265 62 F HN 0.780 nan 8.300 nan 0.000 0.517 63 Y N 0.248 120.458 120.300 -0.150 0.000 2.571 63 Y HA 0.822 5.371 4.550 -0.002 0.000 0.341 63 Y C -1.583 174.439 175.900 0.204 0.000 1.076 63 Y CA -1.693 56.413 58.100 0.011 0.000 1.029 63 Y CB 1.582 40.008 38.460 -0.057 0.000 1.308 63 Y HN 0.662 nan 8.280 nan 0.000 0.461 64 I N 2.558 123.358 120.570 0.383 0.000 2.908 64 I HA 0.555 4.723 4.170 -0.004 0.000 0.300 64 I C -2.332 173.999 176.117 0.357 0.000 1.385 64 I CA -1.205 60.274 61.300 0.297 0.000 1.004 64 I CB 2.403 40.548 38.000 0.242 0.000 1.309 64 I HN 0.823 nan 8.210 nan 0.000 0.449 65 L N 6.201 127.613 121.223 0.315 0.000 2.349 65 L HA 0.877 5.215 4.340 -0.004 0.000 0.278 65 L C -0.751 176.224 176.870 0.175 0.000 0.996 65 L CA -0.030 54.996 54.840 0.309 0.000 0.825 65 L CB 1.380 43.619 42.059 0.301 0.000 1.243 65 L HN 0.642 nan 8.230 nan 0.000 0.412 66 A N 3.595 126.478 122.820 0.105 0.000 2.325 66 A HA 0.830 5.148 4.320 -0.004 0.000 0.333 66 A C -1.220 176.371 177.584 0.013 0.000 1.155 66 A CA -0.187 51.854 52.037 0.005 0.000 0.814 66 A CB 0.522 19.495 19.000 -0.044 0.000 1.206 66 A HN 1.037 nan 8.150 nan 0.000 0.482 67 H N -1.505 117.506 119.070 -0.097 0.000 3.046 67 H HA 0.826 5.383 4.556 0.000 0.000 0.361 67 H C -0.920 174.332 175.328 -0.127 0.000 1.235 67 H CA -0.122 55.837 56.048 -0.149 0.000 1.146 67 H CB 1.501 31.181 29.762 -0.136 0.000 1.859 67 H HN 0.635 nan 8.280 nan 0.000 0.548 68 T N 0.703 115.237 114.554 -0.033 0.000 2.894 68 T HA 0.299 4.646 4.350 -0.004 0.000 0.309 68 T C -1.262 173.458 174.700 0.033 0.000 1.208 68 T CA -0.827 61.245 62.100 -0.046 0.000 1.016 68 T CB 1.434 70.237 68.868 -0.109 0.000 1.192 68 T HN 0.745 nan 8.240 nan 0.000 0.491 69 E N 2.291 122.541 120.200 0.083 0.000 2.354 69 E HA 0.557 4.904 4.350 -0.004 0.000 0.269 69 E C -0.757 175.961 176.600 0.198 0.000 1.036 69 E CA -0.369 56.109 56.400 0.131 0.000 0.876 69 E CB 0.715 30.468 29.700 0.088 0.000 1.009 69 E HN 0.455 nan 8.360 nan 0.000 0.416 70 F N -1.480 118.390 119.950 -0.133 0.000 2.693 70 F HA 0.442 4.967 4.527 -0.003 0.000 0.309 70 F C -1.305 174.419 175.800 -0.127 0.000 1.129 70 F CA -1.198 56.708 58.000 -0.156 0.000 0.948 70 F CB 1.175 39.940 39.000 -0.393 0.000 1.315 70 F HN 0.087 nan 8.300 nan 0.000 0.447 71 T N 4.365 118.731 114.554 -0.313 0.000 2.893 71 T HA 0.423 4.771 4.350 -0.004 0.000 0.324 71 T C -2.790 171.725 174.700 -0.308 0.000 1.082 71 T CA -1.115 60.753 62.100 -0.386 0.000 0.983 71 T CB 0.957 69.749 68.868 -0.128 0.000 1.005 71 T HN 0.491 nan 8.240 nan 0.000 0.475 72 P HA 0.182 nan 4.420 nan 0.000 0.269 72 P C -0.158 177.209 177.300 0.112 0.000 1.209 72 P CA -0.058 63.022 63.100 -0.034 0.000 0.776 72 P CB 0.667 32.390 31.700 0.039 0.000 0.876 73 T N -2.459 112.244 114.554 0.248 0.000 2.907 73 T HA 0.241 4.589 4.350 -0.004 0.000 0.290 73 T C 1.014 175.827 174.700 0.189 0.000 1.066 73 T CA -0.717 61.485 62.100 0.170 0.000 1.012 73 T CB 1.756 70.713 68.868 0.149 0.000 1.184 73 T HN 0.441 nan 8.240 nan 0.000 0.522 74 E N 0.037 120.310 120.200 0.122 0.000 2.153 74 E HA -0.150 4.197 4.350 -0.004 0.000 0.194 74 E C 1.513 178.176 176.600 0.105 0.000 0.988 74 E CA 1.782 58.242 56.400 0.100 0.000 0.811 74 E CB -0.114 29.623 29.700 0.062 0.000 0.746 74 E HN 0.844 nan 8.360 nan 0.000 0.466 75 T N -2.381 112.239 114.554 0.110 0.000 2.985 75 T HA 0.103 4.451 4.350 -0.004 0.000 0.254 75 T C 0.259 175.024 174.700 0.109 0.000 1.021 75 T CA -0.510 61.645 62.100 0.092 0.000 0.957 75 T CB 0.199 69.101 68.868 0.057 0.000 1.047 75 T HN -0.121 nan 8.240 nan 0.000 0.511 76 D N 3.038 123.534 120.400 0.161 0.000 2.389 76 D HA 0.276 4.914 4.640 -0.004 0.000 0.247 76 D C -0.253 176.142 176.300 0.158 0.000 1.128 76 D CA 0.518 54.587 54.000 0.115 0.000 0.884 76 D CB 1.421 42.318 40.800 0.163 0.000 1.194 76 D HN 0.189 nan 8.370 nan 0.000 0.441 77 T N 2.412 116.963 114.554 -0.005 0.000 2.829 77 T HA 0.414 4.762 4.350 -0.004 0.000 0.282 77 T C -0.482 174.162 174.700 -0.093 0.000 0.990 77 T CA -0.385 61.781 62.100 0.111 0.000 1.028 77 T CB 0.519 69.462 68.868 0.124 0.000 0.951 77 T HN 0.135 nan 8.240 nan 0.000 0.460 78 Y N 0.640 121.130 120.300 0.315 0.000 2.536 78 Y HA 0.723 5.270 4.550 -0.006 0.000 0.347 78 Y C 0.186 176.159 175.900 0.122 0.000 1.000 78 Y CA -0.904 57.287 58.100 0.151 0.000 1.051 78 Y CB 2.071 40.527 38.460 -0.007 0.000 1.259 78 Y HN 0.865 nan 8.280 nan 0.000 0.468 79 A N 0.441 123.304 122.820 0.073 0.000 2.599 79 A HA 0.702 5.019 4.320 -0.004 0.000 0.290 79 A C -1.931 175.567 177.584 -0.143 0.000 1.101 79 A CA -0.737 51.204 52.037 -0.160 0.000 0.674 79 A CB 1.190 19.795 19.000 -0.659 0.000 1.277 79 A HN 0.823 nan 8.150 nan 0.000 0.419 80 c N 0.557 119.057 118.600 -0.167 0.000 2.408 80 c HA 0.857 5.424 4.570 -0.004 0.000 0.321 80 c C -0.133 173.872 174.090 -0.141 0.000 1.245 80 c CA -0.442 55.812 56.329 -0.125 0.000 1.523 80 c CB 0.623 43.084 42.510 -0.082 0.000 2.178 80 c HN 0.922 nan 8.230 nan 0.000 0.488 81 R N 4.580 125.007 120.500 -0.121 0.000 2.437 81 R HA 0.783 5.121 4.340 -0.004 0.000 0.310 81 R C -1.791 174.451 176.300 -0.097 0.000 0.955 81 R CA -0.336 55.700 56.100 -0.107 0.000 0.851 81 R CB 1.433 31.675 30.300 -0.097 0.000 1.161 81 R HN 0.627 nan 8.270 nan 0.000 0.446 82 V N 4.903 124.762 119.914 -0.091 0.000 2.540 82 V HA 0.403 4.521 4.120 -0.004 0.000 0.302 82 V C -0.599 175.446 176.094 -0.081 0.000 1.035 82 V CA -0.847 61.386 62.300 -0.111 0.000 0.873 82 V CB 1.901 33.641 31.823 -0.138 0.000 0.992 82 V HN 0.737 nan 8.190 nan 0.000 0.428 83 K N 4.416 124.763 120.400 -0.088 0.000 2.307 83 K HA 0.590 4.908 4.320 -0.004 0.000 0.263 83 K C -0.948 175.636 176.600 -0.028 0.000 0.973 83 K CA -0.666 55.591 56.287 -0.049 0.000 0.846 83 K CB 1.786 34.255 32.500 -0.053 0.000 1.100 83 K HN 0.791 nan 8.250 nan 0.000 0.438 84 H N 1.826 120.833 119.070 -0.104 0.000 2.996 84 H HA 0.073 4.626 4.556 -0.005 0.000 0.368 84 H C -0.446 174.874 175.328 -0.014 0.000 1.185 84 H CA -0.462 55.529 56.048 -0.094 0.000 1.160 84 H CB 1.946 31.629 29.762 -0.132 0.000 1.820 84 H HN 0.594 nan 8.280 nan 0.000 0.547 85 D N 1.396 121.475 120.400 -0.535 0.000 2.228 85 D HA -0.198 4.440 4.640 -0.004 0.000 0.203 85 D C 1.896 178.119 176.300 -0.127 0.000 0.988 85 D CA 1.827 55.653 54.000 -0.290 0.000 0.864 85 D CB 0.122 40.742 40.800 -0.299 0.000 0.928 85 D HN 0.502 nan 8.370 nan 0.000 0.469 86 S N -0.844 114.844 115.700 -0.020 0.000 2.515 86 S HA -0.019 4.449 4.470 -0.004 0.000 0.231 86 S C 0.758 175.434 174.600 0.128 0.000 0.987 86 S CA 0.156 58.460 58.200 0.173 0.000 0.936 86 S CB -0.239 63.199 63.200 0.397 0.000 0.766 86 S HN 0.127 nan 8.310 nan 0.000 0.528 87 M N 0.543 120.204 119.600 0.102 0.000 2.393 87 M HA 0.596 5.073 4.480 -0.004 0.000 0.316 87 M C 1.108 177.429 176.300 0.036 0.000 1.087 87 M CA -0.357 54.983 55.300 0.068 0.000 0.937 87 M CB 2.041 34.682 32.600 0.069 0.000 1.668 87 M HN 0.092 nan 8.290 nan 0.000 0.438 88 A N 2.057 124.895 122.820 0.029 0.000 1.908 88 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 88 A C 0.471 178.063 177.584 0.014 0.000 1.181 88 A CA 1.734 53.782 52.037 0.018 0.000 0.627 88 A CB -0.416 18.595 19.000 0.018 0.000 0.818 88 A HN 0.841 nan 8.150 nan 0.000 0.445 89 E N -1.852 118.358 120.200 0.017 0.000 2.392 89 E HA 0.618 4.966 4.350 -0.004 0.000 0.269 89 E C -3.110 173.497 176.600 0.011 0.000 0.924 89 E CA -2.936 53.471 56.400 0.012 0.000 0.784 89 E CB -0.368 29.340 29.700 0.014 0.000 1.292 89 E HN -0.079 nan 8.360 nan 0.000 0.447 90 P HA 0.132 nan 4.420 nan 0.000 0.268 90 P C -0.951 176.345 177.300 -0.006 0.000 1.204 90 P CA -0.288 62.806 63.100 -0.009 0.000 0.768 90 P CB 0.417 32.106 31.700 -0.019 0.000 0.842 91 K N 2.169 122.561 120.400 -0.013 0.000 2.211 91 K HA 0.414 4.732 4.320 -0.004 0.000 0.275 91 K C -0.798 175.781 176.600 -0.035 0.000 1.024 91 K CA -0.100 56.182 56.287 -0.008 0.000 0.887 91 K CB 0.239 32.738 32.500 -0.002 0.000 1.084 91 K HN 0.286 nan 8.250 nan 0.000 0.463 92 T N 3.687 118.222 114.554 -0.032 0.000 2.779 92 T HA 0.444 4.792 4.350 -0.004 0.000 0.280 92 T C -1.003 173.629 174.700 -0.112 0.000 0.987 92 T CA -0.679 61.353 62.100 -0.113 0.000 0.966 92 T CB 1.041 69.826 68.868 -0.139 0.000 0.933 92 T HN 0.283 nan 8.240 nan 0.000 0.442 93 V N 4.342 124.160 119.914 -0.160 0.000 2.409 93 V HA 0.398 4.516 4.120 -0.004 0.000 0.291 93 V C -0.935 175.082 176.094 -0.128 0.000 1.020 93 V CA -1.058 61.212 62.300 -0.050 0.000 0.848 93 V CB 0.813 32.652 31.823 0.027 0.000 0.990 93 V HN 0.797 nan 8.190 nan 0.000 0.430 94 Y N 2.316 122.680 120.300 0.106 0.000 2.301 94 Y HA 0.309 4.858 4.550 -0.001 0.000 0.325 94 Y C 0.116 176.149 175.900 0.222 0.000 1.203 94 Y CA -0.075 58.114 58.100 0.148 0.000 1.255 94 Y CB 0.882 39.406 38.460 0.106 0.000 1.232 94 Y HN 0.757 nan 8.280 nan 0.000 0.501 95 W N 4.964 126.385 121.300 0.201 0.000 2.253 95 W HA 0.178 4.837 4.660 -0.002 0.000 0.322 95 W C -0.714 175.912 176.519 0.178 0.000 1.342 95 W CA -0.732 56.706 57.345 0.154 0.000 1.218 95 W CB 0.435 29.969 29.460 0.123 0.000 1.205 95 W HN 0.397 nan 8.180 nan 0.000 0.551 96 D N 5.567 125.809 120.400 -0.264 0.000 2.440 96 D HA 0.202 4.840 4.640 -0.004 0.000 0.239 96 D C 0.993 176.841 176.300 -0.752 0.000 1.084 96 D CA -0.389 53.378 54.000 -0.389 0.000 0.843 96 D CB 1.014 41.743 40.800 -0.117 0.000 1.097 96 D HN 0.580 nan 8.370 nan 0.000 0.531 97 R N 1.881 121.764 120.500 -1.028 0.000 2.261 97 R HA -0.099 4.238 4.340 -0.004 0.000 0.236 97 R C 0.328 176.460 176.300 -0.279 0.000 1.141 97 R CA 1.008 56.595 56.100 -0.855 0.000 1.001 97 R CB 0.243 30.154 30.300 -0.647 0.000 0.866 97 R HN 0.371 nan 8.270 nan 0.000 0.468 98 D N -0.533 119.744 120.400 -0.206 0.000 2.349 98 D HA 0.121 4.759 4.640 -0.004 0.000 0.214 98 D C 0.607 176.888 176.300 -0.032 0.000 1.063 98 D CA 0.626 54.577 54.000 -0.081 0.000 0.847 98 D CB 0.389 41.147 40.800 -0.070 0.000 0.933 98 D HN 0.194 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.322 55.300 0.037 0.000 0.988 99 M CB 0.000 32.621 32.600 0.035 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411