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 1zhb_1_K 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 0.000 176.172 176.117 0.092 0.000 1.063 1 I CA 0.000 61.319 61.300 0.031 0.000 1.566 1 I CB 0.000 38.020 38.000 0.032 0.000 1.214 2 Q N 2.545 122.420 119.800 0.125 0.000 2.245 2 Q HA 0.605 4.945 4.340 0.000 0.000 0.256 2 Q C -0.726 175.402 176.000 0.213 0.000 0.942 2 Q CA -0.644 55.290 55.803 0.217 0.000 0.896 2 Q CB 2.338 31.187 28.738 0.185 0.000 1.272 2 Q HN 0.082 nan 8.270 nan 0.000 0.442 3 K N 1.390 121.970 120.400 0.300 0.000 2.221 3 K HA 0.351 4.672 4.320 0.000 0.000 0.258 3 K C -0.569 176.186 176.600 0.258 0.000 0.944 3 K CA -0.620 55.807 56.287 0.234 0.000 0.823 3 K CB 2.062 34.688 32.500 0.211 0.000 1.113 3 K HN 0.715 nan 8.250 nan 0.000 0.431 4 T N 1.772 116.428 114.554 0.170 0.000 2.799 4 T HA 0.342 4.692 4.350 0.000 0.000 0.286 4 T C -2.354 172.382 174.700 0.059 0.000 0.973 4 T CA -2.110 60.064 62.100 0.122 0.000 1.035 4 T CB 0.764 69.696 68.868 0.106 0.000 0.932 4 T HN 0.250 nan 8.240 nan 0.000 0.469 5 P HA 0.135 nan 4.420 nan 0.000 0.268 5 P C -0.799 176.503 177.300 0.004 0.000 1.205 5 P CA -0.157 62.928 63.100 -0.025 0.000 0.771 5 P CB 0.478 32.019 31.700 -0.265 0.000 0.858 6 Q N 2.481 122.299 119.800 0.031 0.000 2.307 6 Q HA 0.508 4.848 4.340 0.000 0.000 0.262 6 Q C -0.038 175.962 176.000 0.001 0.000 0.961 6 Q CA -0.447 55.366 55.803 0.016 0.000 0.882 6 Q CB 1.602 30.349 28.738 0.015 0.000 1.264 6 Q HN 0.468 nan 8.270 nan 0.000 0.446 7 I N 1.551 122.134 120.570 0.022 0.000 2.474 7 I HA 0.345 4.515 4.170 0.000 0.000 0.294 7 I C 0.020 176.208 176.117 0.119 0.000 1.005 7 I CA -0.612 60.717 61.300 0.048 0.000 1.113 7 I CB 1.716 39.727 38.000 0.018 0.000 1.289 7 I HN 0.248 nan 8.210 nan 0.000 0.436 8 Q N 4.567 124.497 119.800 0.217 0.000 2.347 8 Q HA 0.643 4.983 4.340 0.000 0.000 0.271 8 Q C -1.541 174.692 176.000 0.388 0.000 1.064 8 Q CA -0.820 55.180 55.803 0.328 0.000 0.800 8 Q CB 3.573 32.554 28.738 0.405 0.000 1.304 8 Q HN 0.410 nan 8.270 nan 0.000 0.438 9 V N 3.642 123.778 119.914 0.370 0.000 2.444 9 V HA 0.606 4.727 4.120 0.000 0.000 0.294 9 V C -1.238 175.114 176.094 0.430 0.000 1.022 9 V CA -0.706 61.735 62.300 0.235 0.000 0.850 9 V CB 0.688 32.617 31.823 0.177 0.000 0.992 9 V HN 0.743 nan 8.190 nan 0.000 0.426 10 Y N 1.614 121.957 120.300 0.072 0.000 2.641 10 Y HA 0.732 5.283 4.550 0.000 0.000 0.333 10 Y C -0.241 175.589 175.900 -0.116 0.000 1.174 10 Y CA -1.262 56.914 58.100 0.128 0.000 1.057 10 Y CB 0.907 39.454 38.460 0.145 0.000 1.322 10 Y HN 0.554 nan 8.280 nan 0.000 0.457 11 S N 1.745 117.503 115.700 0.096 0.000 2.586 11 S HA 0.372 4.842 4.470 0.000 0.000 0.274 11 S C 0.922 175.577 174.600 0.091 0.000 1.281 11 S CA -0.457 57.734 58.200 -0.014 0.000 1.035 11 S CB 2.001 65.303 63.200 0.169 0.000 0.962 11 S HN 1.025 nan 8.310 nan 0.000 0.512 12 R N 0.995 121.450 120.500 -0.075 0.000 2.070 12 R HA -0.070 4.271 4.340 0.000 0.000 0.233 12 R C 0.143 176.268 176.300 -0.293 0.000 1.137 12 R CA 1.190 57.153 56.100 -0.228 0.000 0.945 12 R CB -0.215 29.810 30.300 -0.459 0.000 0.845 12 R HN 0.793 nan 8.270 nan 0.000 0.430 13 H N -0.203 118.915 119.070 0.079 0.000 2.567 13 H HA 0.326 4.883 4.556 0.000 0.000 0.345 13 H C -2.287 173.103 175.328 0.102 0.000 1.169 13 H CA -2.897 53.192 56.048 0.068 0.000 1.227 13 H CB 1.044 30.825 29.762 0.033 0.000 1.607 13 H HN 0.059 nan 8.280 nan 0.000 0.534 14 P HA -0.011 nan 4.420 nan 0.000 0.261 14 P C -2.285 175.126 177.300 0.184 0.000 1.183 14 P CA -0.608 62.600 63.100 0.179 0.000 0.761 14 P CB -0.211 31.564 31.700 0.125 0.000 0.785 15 P HA 0.154 nan 4.420 nan 0.000 0.271 15 P C -0.592 176.800 177.300 0.155 0.000 1.216 15 P CA 0.275 63.529 63.100 0.256 0.000 0.776 15 P CB 0.950 32.959 31.700 0.515 0.000 0.881 16 E N 1.981 122.237 120.200 0.093 0.000 2.294 16 E HA 0.153 4.503 4.350 0.000 0.000 0.272 16 E C -0.798 175.818 176.600 0.026 0.000 0.896 16 E CA -0.676 55.756 56.400 0.054 0.000 0.802 16 E CB 0.905 30.621 29.700 0.027 0.000 1.267 16 E HN 0.322 nan 8.360 nan 0.000 0.406 17 N N 1.751 120.479 118.700 0.047 0.000 2.359 17 N HA 0.038 4.778 4.740 0.000 0.000 0.261 17 N C 0.909 176.421 175.510 0.004 0.000 1.267 17 N CA 1.732 54.804 53.050 0.037 0.000 0.864 17 N CB 1.020 39.539 38.487 0.053 0.000 1.063 17 N HN 0.906 nan 8.380 nan 0.000 0.474 18 G N 1.204 109.994 108.800 -0.018 0.000 2.159 18 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 18 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 18 G C 0.167 175.038 174.900 -0.047 0.000 0.977 18 G CA 0.516 45.601 45.100 -0.026 0.000 0.652 18 G HN 0.667 nan 8.290 nan 0.000 0.531 19 K N 1.063 121.419 120.400 -0.072 0.000 2.307 19 K HA 0.582 4.902 4.320 0.000 0.000 0.263 19 K C -2.524 173.998 176.600 -0.131 0.000 0.973 19 K CA -2.328 53.912 56.287 -0.078 0.000 0.846 19 K CB 1.700 34.167 32.500 -0.054 0.000 1.100 19 K HN -0.053 nan 8.250 nan 0.000 0.438 20 P HA -0.037 nan 4.420 nan 0.000 0.263 20 P C -1.022 176.212 177.300 -0.111 0.000 1.175 20 P CA 0.189 63.217 63.100 -0.121 0.000 0.761 20 P CB 0.483 32.147 31.700 -0.060 0.000 0.794 21 N N 2.024 120.637 118.700 -0.145 0.000 3.204 21 N HA 0.520 5.261 4.740 0.000 0.000 0.285 21 N C -1.567 174.027 175.510 0.140 0.000 1.536 21 N CA -0.588 52.457 53.050 -0.007 0.000 0.832 21 N CB 1.207 39.604 38.487 -0.151 0.000 1.645 21 N HN 0.086 nan 8.380 nan 0.000 0.586 22 I N 1.506 122.191 120.570 0.191 0.000 2.436 22 I HA 0.347 4.517 4.170 0.000 0.000 0.289 22 I C -0.629 175.455 176.117 -0.055 0.000 1.010 22 I CA -0.715 60.657 61.300 0.121 0.000 1.098 22 I CB 2.022 40.029 38.000 0.012 0.000 1.266 22 I HN 0.337 nan 8.210 nan 0.000 0.434 23 L N 7.517 128.506 121.223 -0.391 0.000 2.305 23 L HA 0.460 4.800 4.340 0.000 0.000 0.281 23 L C -0.527 176.023 176.870 -0.534 0.000 1.085 23 L CA 0.179 54.505 54.840 -0.856 0.000 0.813 23 L CB 0.400 41.566 42.059 -1.489 0.000 1.157 23 L HN 0.498 nan 8.230 nan 0.000 0.436 24 N N 3.131 121.439 118.700 -0.653 0.000 2.362 24 N HA 0.366 5.106 4.740 0.000 0.000 0.298 24 N C -1.405 173.775 175.510 -0.550 0.000 1.048 24 N CA -0.332 52.338 53.050 -0.634 0.000 0.858 24 N CB 1.794 39.633 38.487 -1.081 0.000 1.218 24 N HN 0.579 nan 8.380 nan 0.000 0.488 25 c N 3.966 122.415 118.600 -0.252 0.000 2.321 25 c HA 0.399 4.969 4.570 0.000 0.000 0.323 25 c C -0.977 173.182 174.090 0.116 0.000 1.191 25 c CA -0.717 55.564 56.329 -0.080 0.000 1.455 25 c CB -1.428 41.040 42.510 -0.069 0.000 2.083 25 c HN 0.619 nan 8.230 nan 0.000 0.442 26 Y N 5.845 126.193 120.300 0.079 0.000 2.385 26 Y HA 0.627 5.177 4.550 0.000 0.000 0.341 26 Y C -0.489 175.511 175.900 0.166 0.000 0.965 26 Y CA -0.562 57.648 58.100 0.184 0.000 1.180 26 Y CB 1.079 39.743 38.460 0.341 0.000 1.139 26 Y HN 0.503 nan 8.280 nan 0.000 0.502 27 V N 6.660 126.594 119.914 0.032 0.000 2.409 27 V HA 0.574 4.694 4.120 0.000 0.000 0.291 27 V C -0.062 176.075 176.094 0.071 0.000 1.020 27 V CA -0.401 61.892 62.300 -0.012 0.000 0.848 27 V CB 1.357 33.149 31.823 -0.052 0.000 0.990 27 V HN 0.867 nan 8.190 nan 0.000 0.430 28 T N 1.089 115.658 114.554 0.024 0.000 2.864 28 T HA 0.634 4.985 4.350 0.000 0.000 0.289 28 T C -0.115 174.699 174.700 0.190 0.000 1.082 28 T CA -0.558 61.573 62.100 0.052 0.000 1.009 28 T CB 1.818 70.527 68.868 -0.265 0.000 1.234 28 T HN 0.361 nan 8.240 nan 0.000 0.526 29 Q N -0.775 119.073 119.800 0.080 0.000 2.503 29 Q HA -0.112 4.228 4.340 0.000 0.000 0.267 29 Q C -0.573 175.520 176.000 0.156 0.000 1.030 29 Q CA 1.073 56.924 55.803 0.080 0.000 1.041 29 Q CB -2.449 26.327 28.738 0.063 0.000 1.406 29 Q HN 0.728 nan 8.270 nan 0.000 0.524 30 F N -1.922 118.085 119.950 0.096 0.000 2.483 30 F HA 0.851 5.378 4.527 0.000 0.000 0.329 30 F C -0.025 175.962 175.800 0.313 0.000 1.064 30 F CA -1.149 56.884 58.000 0.055 0.000 0.986 30 F CB 1.463 40.283 39.000 -0.301 0.000 1.218 30 F HN 0.076 nan 8.300 nan 0.000 0.484 31 H N 0.598 119.915 119.070 0.411 0.000 3.140 31 H HA 0.382 4.939 4.556 0.000 0.000 0.336 31 H C -3.102 172.465 175.328 0.398 0.000 1.142 31 H CA -1.552 54.718 56.048 0.369 0.000 1.308 31 H CB 2.582 32.495 29.762 0.250 0.000 1.970 31 H HN 0.507 nan 8.280 nan 0.000 0.521 32 P HA 0.122 nan 4.420 nan 0.000 0.275 32 P C -2.294 174.907 177.300 -0.166 0.000 1.266 32 P CA -1.375 61.422 63.100 -0.506 0.000 0.793 32 P CB 0.602 32.130 31.700 -0.286 0.000 1.074 33 P HA -0.088 nan 4.420 nan 0.000 0.237 33 P C 0.590 177.877 177.300 -0.022 0.000 1.178 33 P CA 1.050 63.839 63.100 -0.519 0.000 0.766 33 P CB -0.284 30.608 31.700 -1.347 0.000 0.876 34 H N 1.001 120.025 119.070 -0.076 0.000 2.803 34 H HA 0.390 4.946 4.556 0.000 0.000 0.330 34 H C -0.560 174.791 175.328 0.040 0.000 1.057 34 H CA 0.225 56.248 56.048 -0.042 0.000 1.458 34 H CB 0.268 29.973 29.762 -0.095 0.000 1.470 34 H HN 0.021 nan 8.280 nan 0.000 0.560 35 I N 4.025 124.286 120.570 -0.515 0.000 2.842 35 I HA 0.169 4.340 4.170 0.000 0.000 0.297 35 I C -1.414 174.468 176.117 -0.392 0.000 1.380 35 I CA -0.541 60.573 61.300 -0.310 0.000 1.018 35 I CB 2.327 40.083 38.000 -0.407 0.000 1.311 35 I HN 0.623 nan 8.210 nan 0.000 0.439 36 E N 6.827 126.887 120.200 -0.233 0.000 2.191 36 E HA 0.556 4.906 4.350 0.000 0.000 0.263 36 E C -1.327 175.189 176.600 -0.140 0.000 0.881 36 E CA -0.493 55.806 56.400 -0.169 0.000 0.757 36 E CB 2.413 32.058 29.700 -0.093 0.000 1.147 36 E HN 0.359 nan 8.360 nan 0.000 0.414 37 I N 2.891 123.384 120.570 -0.129 0.000 2.389 37 I HA 0.249 4.419 4.170 0.000 0.000 0.288 37 I C -0.210 175.855 176.117 -0.086 0.000 0.999 37 I CA -0.549 60.683 61.300 -0.113 0.000 1.129 37 I CB 1.480 39.413 38.000 -0.113 0.000 1.288 37 I HN 0.347 nan 8.210 nan 0.000 0.444 38 Q N 6.271 126.025 119.800 -0.077 0.000 2.345 38 Q HA 0.670 5.010 4.340 0.000 0.000 0.268 38 Q C -1.092 174.869 176.000 -0.066 0.000 1.054 38 Q CA -0.873 54.892 55.803 -0.064 0.000 0.835 38 Q CB 3.285 31.992 28.738 -0.052 0.000 1.339 38 Q HN 0.539 nan 8.270 nan 0.000 0.447 39 M N 3.230 122.796 119.600 -0.057 0.000 2.321 39 M HA 0.493 4.973 4.480 0.000 0.000 0.315 39 M C -1.253 175.041 176.300 -0.009 0.000 1.052 39 M CA -0.568 54.702 55.300 -0.049 0.000 0.936 39 M CB 1.484 34.036 32.600 -0.080 0.000 1.639 39 M HN 0.384 nan 8.290 nan 0.000 0.433 40 L N 2.609 123.844 121.223 0.019 0.000 2.346 40 L HA 0.617 4.958 4.340 0.000 0.000 0.276 40 L C -0.339 176.584 176.870 0.089 0.000 1.006 40 L CA -0.797 54.066 54.840 0.039 0.000 0.817 40 L CB 2.014 44.082 42.059 0.016 0.000 1.272 40 L HN 0.634 nan 8.230 nan 0.000 0.421 41 K N 3.224 123.650 120.400 0.043 0.000 2.367 41 K HA 0.273 4.594 4.320 0.000 0.000 0.263 41 K C -0.361 176.176 176.600 -0.104 0.000 1.000 41 K CA -0.454 55.775 56.287 -0.097 0.000 0.891 41 K CB 0.591 33.084 32.500 -0.011 0.000 1.117 41 K HN 0.663 nan 8.250 nan 0.000 0.443 42 N N 3.331 121.947 118.700 -0.140 0.000 2.727 42 N HA -0.222 4.519 4.740 0.000 0.000 0.249 42 N C 0.555 176.065 175.510 0.001 0.000 1.048 42 N CA 1.466 54.481 53.050 -0.058 0.000 0.714 42 N CB -1.239 37.206 38.487 -0.071 0.000 0.959 42 N HN 1.111 nan 8.380 nan 0.000 0.544 43 G N -1.154 107.667 108.800 0.036 0.000 2.225 43 G HA2 -0.378 3.583 3.960 0.000 0.000 0.254 43 G HA3 -0.378 3.583 3.960 0.000 0.000 0.254 43 G C 0.088 175.002 174.900 0.023 0.000 0.988 43 G CA 0.918 46.046 45.100 0.046 0.000 0.625 43 G HN 0.655 nan 8.290 nan 0.000 0.527 44 K N 0.992 121.400 120.400 0.012 0.000 2.143 44 K HA 0.530 4.850 4.320 0.000 0.000 0.272 44 K C 0.580 177.188 176.600 0.012 0.000 1.001 44 K CA -0.737 55.556 56.287 0.010 0.000 0.915 44 K CB 0.626 33.131 32.500 0.008 0.000 1.047 44 K HN 0.133 nan 8.250 nan 0.000 0.458 45 K N 4.315 124.719 120.400 0.007 0.000 2.412 45 K HA 0.069 4.389 4.320 0.000 0.000 0.281 45 K C -0.531 176.075 176.600 0.009 0.000 1.027 45 K CA -0.131 56.158 56.287 0.003 0.000 0.989 45 K CB 0.346 32.843 32.500 -0.006 0.000 0.935 45 K HN 0.530 nan 8.250 nan 0.000 0.475 46 I N 8.331 128.907 120.570 0.010 0.000 2.396 46 I HA 0.048 4.218 4.170 0.000 0.000 0.289 46 I C -1.004 175.109 176.117 -0.006 0.000 1.056 46 I CA -1.661 59.649 61.300 0.015 0.000 1.365 46 I CB 1.203 39.216 38.000 0.022 0.000 1.407 46 I HN 0.686 nan 8.210 nan 0.000 0.509 47 P HA -0.136 nan 4.420 nan 0.000 0.216 47 P C 0.363 177.649 177.300 -0.023 0.000 1.153 47 P CA 1.191 64.285 63.100 -0.010 0.000 0.844 47 P CB 0.286 31.986 31.700 -0.001 0.000 0.787 48 K N 0.623 121.006 120.400 -0.029 0.000 2.478 48 K HA 0.403 4.723 4.320 0.000 0.000 0.236 48 K C -1.446 175.105 176.600 -0.081 0.000 1.021 48 K CA -0.523 55.737 56.287 -0.046 0.000 1.010 48 K CB 0.387 32.867 32.500 -0.033 0.000 1.331 48 K HN -0.240 nan 8.250 nan 0.000 0.470 49 V N 4.117 123.972 119.914 -0.099 0.000 2.417 49 V HA 0.334 4.454 4.120 0.000 0.000 0.291 49 V C -0.278 175.705 176.094 -0.185 0.000 1.024 49 V CA -0.903 61.306 62.300 -0.152 0.000 0.861 49 V CB 1.635 33.385 31.823 -0.122 0.000 0.985 49 V HN 0.613 nan 8.190 nan 0.000 0.436 50 E N 4.055 124.057 120.200 -0.329 0.000 2.283 50 E HA 0.444 4.794 4.350 0.000 0.000 0.278 50 E C -0.683 175.784 176.600 -0.221 0.000 1.027 50 E CA -0.486 55.717 56.400 -0.328 0.000 0.843 50 E CB 1.940 31.276 29.700 -0.607 0.000 1.062 50 E HN 0.466 nan 8.360 nan 0.000 0.401 51 M N 1.621 121.174 119.600 -0.079 0.000 2.383 51 M HA 0.151 4.631 4.480 0.000 0.000 0.325 51 M C -0.310 176.020 176.300 0.049 0.000 1.092 51 M CA -0.407 54.889 55.300 -0.006 0.000 0.961 51 M CB 1.707 34.297 32.600 -0.017 0.000 1.672 51 M HN 0.446 nan 8.290 nan 0.000 0.438 52 S N 1.625 117.380 115.700 0.093 0.000 2.614 52 S HA 0.417 4.887 4.470 0.000 0.000 0.265 52 S C -0.461 174.177 174.600 0.064 0.000 1.303 52 S CA -0.882 57.376 58.200 0.096 0.000 1.000 52 S CB 0.461 63.741 63.200 0.133 0.000 0.935 52 S HN 0.659 nan 8.310 nan 0.000 0.551 53 D N 0.866 121.294 120.400 0.048 0.000 2.283 53 D HA 0.122 4.762 4.640 0.000 0.000 0.248 53 D C 0.318 176.631 176.300 0.021 0.000 1.072 53 D CA -0.317 53.703 54.000 0.034 0.000 0.929 53 D CB 0.723 41.541 40.800 0.030 0.000 1.182 53 D HN 0.728 nan 8.370 nan 0.000 0.433 54 M N 1.456 121.082 119.600 0.043 0.000 2.301 54 M HA -0.102 4.379 4.480 0.000 0.000 0.404 54 M C -0.894 175.426 176.300 0.034 0.000 1.497 54 M CA 1.059 56.406 55.300 0.078 0.000 0.867 54 M CB -0.102 32.568 32.600 0.116 0.000 2.037 54 M HN 0.120 nan 8.290 nan 0.000 0.496 55 S N 5.151 120.786 115.700 -0.109 0.000 2.588 55 S HA 0.844 5.314 4.470 0.000 0.000 0.275 55 S C -1.210 173.155 174.600 -0.391 0.000 1.130 55 S CA -0.746 57.257 58.200 -0.328 0.000 0.855 55 S CB 1.661 64.476 63.200 -0.642 0.000 1.116 55 S HN 0.686 nan 8.310 nan 0.000 0.472 56 F N -0.668 119.048 119.950 -0.390 0.000 2.576 56 F HA 0.857 5.384 4.527 0.000 0.000 0.313 56 F C -0.221 175.545 175.800 -0.056 0.000 1.078 56 F CA -0.761 56.980 58.000 -0.433 0.000 0.921 56 F CB 0.882 39.279 39.000 -1.005 0.000 1.232 56 F HN 0.402 nan 8.300 nan 0.000 0.459 57 S N 1.409 117.234 115.700 0.208 0.000 2.645 57 S HA 0.192 4.662 4.470 0.000 0.000 0.266 57 S C 1.072 175.650 174.600 -0.037 0.000 1.258 57 S CA -0.609 57.627 58.200 0.060 0.000 0.990 57 S CB 1.099 64.306 63.200 0.011 0.000 0.967 57 S HN 0.849 nan 8.310 nan 0.000 0.556 58 K N 0.743 121.048 120.400 -0.158 0.000 2.515 58 K HA -0.101 4.220 4.320 0.000 0.000 0.196 58 K C 0.137 176.485 176.600 -0.420 0.000 1.038 58 K CA 1.378 57.486 56.287 -0.298 0.000 0.967 58 K CB -0.284 32.072 32.500 -0.241 0.000 0.780 58 K HN 0.579 nan 8.250 nan 0.000 0.483 59 D N -0.920 119.327 120.400 -0.254 0.000 2.342 59 D HA -0.077 4.563 4.640 0.000 0.000 0.221 59 D C -0.164 176.105 176.300 -0.051 0.000 1.101 59 D CA -0.357 53.523 54.000 -0.201 0.000 0.837 59 D CB -0.534 40.234 40.800 -0.053 0.000 0.938 59 D HN 0.507 nan 8.370 nan 0.000 0.508 60 W N 0.181 121.497 121.300 0.027 0.000 1.628 60 W HA -0.296 4.364 4.660 0.000 0.000 0.245 60 W C 0.500 176.885 176.519 -0.225 0.000 0.995 60 W CA 0.453 57.723 57.345 -0.124 0.000 0.424 60 W CB -2.224 27.133 29.460 -0.171 0.000 2.004 60 W HN 0.178 nan 8.180 nan 0.000 1.271 61 S N 0.724 116.478 115.700 0.089 0.000 2.592 61 S HA 0.599 5.069 4.470 0.000 0.000 0.271 61 S C -0.292 174.206 174.600 -0.170 0.000 1.326 61 S CA -0.549 57.671 58.200 0.034 0.000 1.024 61 S CB 0.960 64.196 63.200 0.059 0.000 0.921 61 S HN 0.060 nan 8.310 nan 0.000 0.527 62 F N 1.184 120.971 119.950 -0.272 0.000 2.380 62 F HA 0.623 5.150 4.527 0.000 0.000 0.321 62 F C 0.094 175.515 175.800 -0.631 0.000 1.103 62 F CA -0.598 57.091 58.000 -0.519 0.000 1.067 62 F CB 1.109 39.605 39.000 -0.839 0.000 1.265 62 F HN 0.773 nan 8.300 nan 0.000 0.517 63 Y N -0.355 119.845 120.300 -0.167 0.000 2.552 63 Y HA 0.790 5.340 4.550 0.000 0.000 0.337 63 Y C -1.832 174.231 175.900 0.272 0.000 1.094 63 Y CA -1.659 56.484 58.100 0.071 0.000 1.028 63 Y CB 1.103 39.560 38.460 -0.005 0.000 1.321 63 Y HN 0.425 nan 8.280 nan 0.000 0.456 64 I N 3.882 124.732 120.570 0.466 0.000 2.686 64 I HA 0.343 4.514 4.170 0.000 0.000 0.295 64 I C -1.630 174.714 176.117 0.378 0.000 1.114 64 I CA -1.009 60.491 61.300 0.333 0.000 1.038 64 I CB 2.467 40.617 38.000 0.249 0.000 1.238 64 I HN 0.679 nan 8.210 nan 0.000 0.420 65 L N 5.757 127.189 121.223 0.348 0.000 2.287 65 L HA 0.734 5.074 4.340 0.000 0.000 0.287 65 L C -0.140 176.839 176.870 0.183 0.000 1.022 65 L CA -0.035 54.992 54.840 0.313 0.000 0.814 65 L CB 1.214 43.438 42.059 0.276 0.000 1.217 65 L HN 0.675 nan 8.230 nan 0.000 0.420 66 A N 5.185 128.072 122.820 0.113 0.000 2.305 66 A HA 0.737 5.057 4.320 0.000 0.000 0.322 66 A C -0.860 176.736 177.584 0.020 0.000 1.187 66 A CA -0.383 51.669 52.037 0.026 0.000 0.825 66 A CB 0.353 19.332 19.000 -0.035 0.000 1.164 66 A HN 0.925 nan 8.150 nan 0.000 0.498 67 H N -0.169 118.840 119.070 -0.103 0.000 3.008 67 H HA 0.838 5.394 4.556 0.000 0.000 0.354 67 H C -1.562 173.686 175.328 -0.132 0.000 1.252 67 H CA -0.219 55.734 56.048 -0.158 0.000 1.117 67 H CB 1.680 31.353 29.762 -0.149 0.000 1.857 67 H HN 0.675 nan 8.280 nan 0.000 0.547 68 T N 0.199 114.670 114.554 -0.138 0.000 2.853 68 T HA 0.213 4.563 4.350 0.000 0.000 0.311 68 T C -1.266 173.422 174.700 -0.020 0.000 1.307 68 T CA -0.714 61.304 62.100 -0.138 0.000 1.019 68 T CB 1.740 70.514 68.868 -0.155 0.000 1.264 68 T HN 0.662 nan 8.240 nan 0.000 0.497 69 E N 1.841 122.058 120.200 0.028 0.000 2.373 69 E HA 0.499 4.849 4.350 0.000 0.000 0.267 69 E C -0.804 175.888 176.600 0.152 0.000 1.032 69 E CA -0.132 56.323 56.400 0.091 0.000 0.889 69 E CB 0.704 30.442 29.700 0.063 0.000 0.984 69 E HN 0.461 nan 8.360 nan 0.000 0.425 70 F N -1.493 118.368 119.950 -0.148 0.000 2.678 70 F HA 0.360 4.887 4.527 0.000 0.000 0.308 70 F C -1.369 174.356 175.800 -0.124 0.000 1.118 70 F CA -1.144 56.746 58.000 -0.184 0.000 0.959 70 F CB 1.167 39.888 39.000 -0.465 0.000 1.305 70 F HN 0.058 nan 8.300 nan 0.000 0.443 71 T N 4.779 119.163 114.554 -0.284 0.000 2.893 71 T HA 0.452 4.803 4.350 0.000 0.000 0.324 71 T C -2.809 171.723 174.700 -0.281 0.000 1.082 71 T CA -1.139 60.747 62.100 -0.356 0.000 0.983 71 T CB 1.003 69.795 68.868 -0.125 0.000 1.005 71 T HN 0.460 nan 8.240 nan 0.000 0.475 72 P HA 0.226 nan 4.420 nan 0.000 0.271 72 P C 0.049 177.412 177.300 0.105 0.000 1.216 72 P CA -0.180 62.908 63.100 -0.020 0.000 0.776 72 P CB 0.707 32.432 31.700 0.042 0.000 0.881 73 T N -1.738 112.948 114.554 0.219 0.000 2.841 73 T HA 0.268 4.618 4.350 0.000 0.000 0.276 73 T C 1.266 176.067 174.700 0.169 0.000 1.003 73 T CA -0.672 61.516 62.100 0.147 0.000 0.995 73 T CB 1.010 69.948 68.868 0.117 0.000 1.260 73 T HN 0.383 nan 8.240 nan 0.000 0.581 74 E N -0.297 119.966 120.200 0.106 0.000 2.274 74 E HA -0.052 4.298 4.350 0.000 0.000 0.194 74 E C 1.441 178.088 176.600 0.077 0.000 0.996 74 E CA 1.032 57.482 56.400 0.083 0.000 0.840 74 E CB -0.471 29.257 29.700 0.047 0.000 0.772 74 E HN 0.663 nan 8.360 nan 0.000 0.491 75 T N 0.176 114.778 114.554 0.081 0.000 2.964 75 T HA 0.013 4.364 4.350 0.000 0.000 0.249 75 T C -0.047 174.679 174.700 0.044 0.000 1.000 75 T CA -0.349 61.780 62.100 0.048 0.000 0.992 75 T CB 0.191 69.077 68.868 0.030 0.000 1.087 75 T HN -0.035 nan 8.240 nan 0.000 0.489 76 D N 3.495 123.937 120.400 0.071 0.000 2.382 76 D HA 0.137 4.778 4.640 0.000 0.000 0.259 76 D C 0.368 176.651 176.300 -0.028 0.000 1.224 76 D CA 0.472 54.454 54.000 -0.031 0.000 0.894 76 D CB 1.231 42.002 40.800 -0.047 0.000 1.127 76 D HN 0.410 nan 8.370 nan 0.000 0.487 77 T N 0.678 115.172 114.554 -0.099 0.000 2.837 77 T HA 0.499 4.849 4.350 0.000 0.000 0.285 77 T C -0.451 174.209 174.700 -0.067 0.000 0.984 77 T CA -0.616 61.506 62.100 0.036 0.000 1.049 77 T CB 0.608 69.492 68.868 0.026 0.000 0.947 77 T HN 0.134 nan 8.240 nan 0.000 0.472 78 Y N 1.042 121.550 120.300 0.346 0.000 2.485 78 Y HA 0.726 5.277 4.550 0.000 0.000 0.345 78 Y C 0.333 176.387 175.900 0.257 0.000 0.998 78 Y CA -0.895 57.342 58.100 0.229 0.000 1.059 78 Y CB 2.344 40.850 38.460 0.078 0.000 1.234 78 Y HN 1.164 nan 8.280 nan 0.000 0.461 79 A N 0.806 123.762 122.820 0.228 0.000 2.606 79 A HA 0.686 5.006 4.320 0.000 0.000 0.293 79 A C -1.839 175.713 177.584 -0.053 0.000 1.082 79 A CA -0.737 51.300 52.037 -0.000 0.000 0.685 79 A CB 1.212 20.017 19.000 -0.325 0.000 1.284 79 A HN 0.831 nan 8.150 nan 0.000 0.408 80 c N 1.124 119.661 118.600 -0.104 0.000 2.345 80 c HA 0.820 5.390 4.570 0.000 0.000 0.323 80 c C -0.031 173.988 174.090 -0.118 0.000 1.276 80 c CA -0.468 55.805 56.329 -0.094 0.000 1.543 80 c CB 0.317 42.786 42.510 -0.069 0.000 2.211 80 c HN 0.862 nan 8.230 nan 0.000 0.493 81 R N 4.921 125.360 120.500 -0.102 0.000 2.393 81 R HA 0.742 5.082 4.340 0.000 0.000 0.315 81 R C -1.731 174.518 176.300 -0.085 0.000 0.952 81 R CA -0.314 55.727 56.100 -0.097 0.000 0.842 81 R CB 1.380 31.630 30.300 -0.083 0.000 1.163 81 R HN 0.644 nan 8.270 nan 0.000 0.450 82 V N 4.861 124.724 119.914 -0.085 0.000 2.540 82 V HA 0.393 4.514 4.120 0.000 0.000 0.302 82 V C -0.335 175.720 176.094 -0.065 0.000 1.035 82 V CA -0.777 61.464 62.300 -0.098 0.000 0.873 82 V CB 1.863 33.608 31.823 -0.130 0.000 0.992 82 V HN 0.666 nan 8.190 nan 0.000 0.428 83 K N 3.739 124.106 120.400 -0.056 0.000 2.244 83 K HA 0.564 4.885 4.320 0.000 0.000 0.260 83 K C -1.319 175.312 176.600 0.052 0.000 0.951 83 K CA -0.612 55.671 56.287 -0.006 0.000 0.826 83 K CB 1.189 33.684 32.500 -0.008 0.000 1.108 83 K HN 0.905 nan 8.250 nan 0.000 0.433 84 H N 2.345 121.384 119.070 -0.052 0.000 3.085 84 H HA 0.073 4.630 4.556 0.000 0.000 0.356 84 H C -0.472 174.861 175.328 0.009 0.000 1.178 84 H CA -0.441 55.587 56.048 -0.034 0.000 1.214 84 H CB 2.006 31.723 29.762 -0.076 0.000 1.881 84 H HN 0.697 nan 8.280 nan 0.000 0.538 85 D N 1.593 121.738 120.400 -0.425 0.000 2.309 85 D HA -0.121 4.519 4.640 0.000 0.000 0.212 85 D C 1.748 177.991 176.300 -0.095 0.000 0.968 85 D CA 1.403 55.264 54.000 -0.231 0.000 0.882 85 D CB 0.189 40.835 40.800 -0.257 0.000 0.918 85 D HN 0.528 nan 8.370 nan 0.000 0.503 86 S N -0.754 114.958 115.700 0.019 0.000 2.555 86 S HA -0.020 4.450 4.470 0.000 0.000 0.230 86 S C 0.946 175.619 174.600 0.121 0.000 0.978 86 S CA 0.187 58.487 58.200 0.167 0.000 0.934 86 S CB -0.020 63.391 63.200 0.352 0.000 0.766 86 S HN 0.104 nan 8.310 nan 0.000 0.533 87 M N 0.550 120.209 119.600 0.097 0.000 2.321 87 M HA 0.576 5.057 4.480 0.000 0.000 0.315 87 M C 0.892 177.213 176.300 0.034 0.000 1.052 87 M CA -0.425 54.916 55.300 0.067 0.000 0.936 87 M CB 2.126 34.770 32.600 0.074 0.000 1.639 87 M HN 0.103 nan 8.290 nan 0.000 0.433 88 A N 1.709 124.545 122.820 0.027 0.000 1.969 88 A HA 0.041 4.361 4.320 0.000 0.000 0.218 88 A C 0.656 178.248 177.584 0.012 0.000 1.169 88 A CA 1.333 53.379 52.037 0.015 0.000 0.635 88 A CB 0.097 19.105 19.000 0.014 0.000 0.810 88 A HN 0.748 nan 8.150 nan 0.000 0.445 89 E N -0.959 119.251 120.200 0.016 0.000 2.336 89 E HA 0.475 4.825 4.350 0.000 0.000 0.267 89 E C -2.940 173.666 176.600 0.011 0.000 0.906 89 E CA -2.448 53.959 56.400 0.012 0.000 0.781 89 E CB 0.694 30.401 29.700 0.011 0.000 1.261 89 E HN -0.025 nan 8.360 nan 0.000 0.436 90 P HA 0.145 nan 4.420 nan 0.000 0.271 90 P C -0.611 176.681 177.300 -0.013 0.000 1.218 90 P CA -0.120 62.975 63.100 -0.008 0.000 0.780 90 P CB 0.590 32.280 31.700 -0.017 0.000 0.901 91 K N 1.334 121.719 120.400 -0.024 0.000 2.185 91 K HA 0.417 4.737 4.320 0.000 0.000 0.269 91 K C -0.766 175.795 176.600 -0.066 0.000 0.987 91 K CA -0.303 55.965 56.287 -0.032 0.000 0.865 91 K CB 0.521 33.008 32.500 -0.021 0.000 1.090 91 K HN 0.340 nan 8.250 nan 0.000 0.450 92 T N 3.112 117.612 114.554 -0.089 0.000 2.794 92 T HA 0.334 4.685 4.350 0.000 0.000 0.280 92 T C -1.183 173.386 174.700 -0.219 0.000 0.987 92 T CA -0.730 61.257 62.100 -0.189 0.000 0.993 92 T CB 1.279 69.993 68.868 -0.256 0.000 0.939 92 T HN 0.446 nan 8.240 nan 0.000 0.449 93 V N 3.912 123.689 119.914 -0.228 0.000 2.656 93 V HA 0.689 4.809 4.120 0.000 0.000 0.307 93 V C -1.804 174.184 176.094 -0.178 0.000 1.051 93 V CA -0.852 61.364 62.300 -0.141 0.000 0.893 93 V CB 1.271 33.094 31.823 0.000 0.000 0.999 93 V HN 0.793 nan 8.190 nan 0.000 0.426 94 Y N 4.176 124.539 120.300 0.106 0.000 2.334 94 Y HA 0.440 4.990 4.550 0.000 0.000 0.328 94 Y C -0.032 175.998 175.900 0.217 0.000 1.130 94 Y CA -0.101 58.086 58.100 0.146 0.000 1.163 94 Y CB 1.242 39.762 38.460 0.100 0.000 1.207 94 Y HN 0.899 nan 8.280 nan 0.000 0.471 95 W N 5.350 126.791 121.300 0.236 0.000 2.322 95 W HA 0.127 4.788 4.660 0.001 0.000 0.328 95 W C -0.535 176.097 176.519 0.187 0.000 1.395 95 W CA -0.435 57.017 57.345 0.178 0.000 1.267 95 W CB 0.256 29.808 29.460 0.153 0.000 1.259 95 W HN 0.414 nan 8.180 nan 0.000 0.560 96 D N 6.361 126.571 120.400 -0.316 0.000 2.440 96 D HA 0.127 4.767 4.640 0.000 0.000 0.239 96 D C 1.378 177.242 176.300 -0.727 0.000 1.084 96 D CA -0.491 53.239 54.000 -0.449 0.000 0.843 96 D CB 1.077 41.800 40.800 -0.129 0.000 1.097 96 D HN 0.679 nan 8.370 nan 0.000 0.531 97 R N 2.620 122.493 120.500 -1.046 0.000 2.120 97 R HA -0.102 4.238 4.340 0.000 0.000 0.234 97 R C 0.250 176.458 176.300 -0.153 0.000 1.123 97 R CA 0.972 56.667 56.100 -0.674 0.000 0.975 97 R CB -0.060 29.877 30.300 -0.606 0.000 0.866 97 R HN 0.161 nan 8.270 nan 0.000 0.446 98 D N 0.323 120.633 120.400 -0.151 0.000 2.378 98 D HA 0.079 4.719 4.640 0.000 0.000 0.227 98 D C 0.633 176.927 176.300 -0.010 0.000 1.012 98 D CA 0.910 54.880 54.000 -0.050 0.000 0.905 98 D CB 0.182 40.950 40.800 -0.054 0.000 0.895 98 D HN 0.355 nan 8.370 nan 0.000 0.532 99 M N 0.000 119.599 119.600 -0.001 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.335 55.300 0.058 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411