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 1nan_1_I 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 0.000 176.124 176.117 0.013 0.000 1.063 1 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 1 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 2 Q N 4.491 124.333 119.800 0.071 0.000 2.227 2 Q HA 0.667 5.007 4.340 0.001 0.000 0.245 2 Q C -0.658 175.449 176.000 0.178 0.000 0.926 2 Q CA -0.968 54.928 55.803 0.156 0.000 0.895 2 Q CB 2.275 31.104 28.738 0.152 0.000 1.230 2 Q HN 0.333 nan 8.270 nan 0.000 0.450 3 K N 1.365 121.928 120.400 0.271 0.000 2.378 3 K HA 0.382 4.702 4.320 0.001 0.000 0.252 3 K C -0.917 175.819 176.600 0.226 0.000 0.931 3 K CA -0.567 55.852 56.287 0.221 0.000 0.794 3 K CB 2.236 34.870 32.500 0.222 0.000 1.181 3 K HN 0.508 nan 8.250 nan 0.000 0.425 4 T N 4.245 118.888 114.554 0.149 0.000 2.832 4 T HA 0.237 4.588 4.350 0.001 0.000 0.296 4 T C -2.412 172.323 174.700 0.058 0.000 0.968 4 T CA -1.324 60.837 62.100 0.103 0.000 1.107 4 T CB 0.820 69.740 68.868 0.088 0.000 0.916 4 T HN 0.185 nan 8.240 nan 0.000 0.517 5 P HA 0.132 nan 4.420 nan 0.000 0.268 5 P C -0.382 176.931 177.300 0.021 0.000 1.204 5 P CA -0.295 62.796 63.100 -0.015 0.000 0.768 5 P CB 0.475 32.057 31.700 -0.197 0.000 0.842 6 Q N 2.165 121.994 119.800 0.048 0.000 2.235 6 Q HA 0.603 4.943 4.340 0.001 0.000 0.256 6 Q C -0.215 175.803 176.000 0.029 0.000 0.951 6 Q CA -0.432 55.393 55.803 0.036 0.000 0.890 6 Q CB 1.795 30.552 28.738 0.033 0.000 1.279 6 Q HN 0.401 nan 8.270 nan 0.000 0.444 7 I N 1.138 121.738 120.570 0.051 0.000 2.656 7 I HA 0.293 4.463 4.170 0.001 0.000 0.292 7 I C -0.519 175.682 176.117 0.139 0.000 1.144 7 I CA -0.524 60.821 61.300 0.076 0.000 1.038 7 I CB 2.289 40.315 38.000 0.044 0.000 1.244 7 I HN 0.311 nan 8.210 nan 0.000 0.420 8 Q N 4.490 124.432 119.800 0.235 0.000 2.394 8 Q HA 0.784 5.124 4.340 0.001 0.000 0.273 8 Q C -1.520 174.706 176.000 0.377 0.000 1.089 8 Q CA -1.063 54.933 55.803 0.322 0.000 0.812 8 Q CB 3.592 32.553 28.738 0.373 0.000 1.353 8 Q HN 0.372 nan 8.270 nan 0.000 0.438 9 V N 2.491 122.625 119.914 0.366 0.000 2.525 9 V HA 0.606 4.726 4.120 0.001 0.000 0.299 9 V C -1.281 175.042 176.094 0.381 0.000 1.034 9 V CA -0.776 61.642 62.300 0.197 0.000 0.863 9 V CB 0.626 32.543 31.823 0.156 0.000 0.999 9 V HN 0.783 nan 8.190 nan 0.000 0.423 10 Y N 1.640 121.975 120.300 0.058 0.000 2.641 10 Y HA 0.779 5.330 4.550 0.001 0.000 0.333 10 Y C -0.193 175.664 175.900 -0.072 0.000 1.174 10 Y CA -1.132 57.058 58.100 0.150 0.000 1.057 10 Y CB 1.057 39.604 38.460 0.145 0.000 1.322 10 Y HN 0.540 nan 8.280 nan 0.000 0.457 11 S N 1.192 116.972 115.700 0.132 0.000 2.646 11 S HA 0.409 4.880 4.470 0.001 0.000 0.276 11 S C 0.835 175.479 174.600 0.074 0.000 1.222 11 S CA -0.546 57.653 58.200 -0.001 0.000 1.014 11 S CB 2.115 65.437 63.200 0.204 0.000 0.991 11 S HN 0.994 nan 8.310 nan 0.000 0.533 12 R N 0.527 120.985 120.500 -0.070 0.000 2.066 12 R HA -0.048 4.292 4.340 0.001 0.000 0.232 12 R C 0.180 176.347 176.300 -0.222 0.000 1.131 12 R CA 1.181 57.163 56.100 -0.197 0.000 0.955 12 R CB -0.168 29.883 30.300 -0.414 0.000 0.851 12 R HN 0.768 nan 8.270 nan 0.000 0.432 13 H N -0.504 118.616 119.070 0.082 0.000 2.651 13 H HA 0.331 4.888 4.556 0.000 0.000 0.353 13 H C -2.296 173.098 175.328 0.109 0.000 1.178 13 H CA -2.854 53.238 56.048 0.072 0.000 1.224 13 H CB 0.935 30.719 29.762 0.035 0.000 1.702 13 H HN 0.017 nan 8.280 nan 0.000 0.550 14 P HA -0.008 nan 4.420 nan 0.000 0.260 14 P C -2.330 175.079 177.300 0.181 0.000 1.185 14 P CA -0.645 62.563 63.100 0.179 0.000 0.763 14 P CB -0.352 31.420 31.700 0.119 0.000 0.776 15 P HA 0.053 nan 4.420 nan 0.000 0.266 15 P C -0.463 176.919 177.300 0.137 0.000 1.215 15 P CA 0.604 63.850 63.100 0.244 0.000 0.763 15 P CB 0.770 32.716 31.700 0.409 0.000 0.806 16 E N 2.525 122.771 120.200 0.077 0.000 2.218 16 E HA 0.219 4.569 4.350 0.001 0.000 0.263 16 E C -0.426 176.189 176.600 0.024 0.000 0.879 16 E CA -0.905 55.520 56.400 0.042 0.000 0.762 16 E CB 1.135 30.843 29.700 0.014 0.000 1.166 16 E HN 0.349 nan 8.360 nan 0.000 0.415 17 N N 1.127 119.852 118.700 0.042 0.000 2.454 17 N HA 0.055 4.795 4.740 0.001 0.000 0.260 17 N C 0.956 176.471 175.510 0.010 0.000 1.218 17 N CA 1.225 54.300 53.050 0.041 0.000 0.904 17 N CB 1.041 39.561 38.487 0.056 0.000 1.065 17 N HN 0.903 nan 8.380 nan 0.000 0.462 18 G N 1.170 109.966 108.800 -0.006 0.000 2.159 18 G HA2 -0.298 3.663 3.960 0.001 0.000 0.256 18 G HA3 -0.298 3.663 3.960 0.001 0.000 0.256 18 G C 0.163 175.035 174.900 -0.046 0.000 0.977 18 G CA 0.440 45.529 45.100 -0.019 0.000 0.652 18 G HN 0.652 nan 8.290 nan 0.000 0.531 19 K N 1.042 121.398 120.400 -0.073 0.000 2.339 19 K HA 0.542 4.862 4.320 0.001 0.000 0.264 19 K C -2.558 173.958 176.600 -0.140 0.000 0.986 19 K CA -2.280 53.958 56.287 -0.082 0.000 0.866 19 K CB 1.709 34.174 32.500 -0.060 0.000 1.103 19 K HN -0.058 nan 8.250 nan 0.000 0.441 20 P HA -0.043 nan 4.420 nan 0.000 0.263 20 P C -0.897 176.324 177.300 -0.131 0.000 1.168 20 P CA 0.267 63.287 63.100 -0.134 0.000 0.759 20 P CB 0.463 32.125 31.700 -0.063 0.000 0.782 21 N N 1.900 120.485 118.700 -0.192 0.000 3.344 21 N HA 0.467 5.207 4.740 0.001 0.000 0.296 21 N C -1.746 173.803 175.510 0.066 0.000 1.571 21 N CA -0.448 52.553 53.050 -0.081 0.000 0.844 21 N CB 1.398 39.725 38.487 -0.265 0.000 1.718 21 N HN 0.041 nan 8.380 nan 0.000 0.589 22 I N 2.270 122.929 120.570 0.148 0.000 2.447 22 I HA 0.334 4.504 4.170 0.001 0.000 0.287 22 I C -0.648 175.476 176.117 0.012 0.000 1.023 22 I CA -0.658 60.710 61.300 0.113 0.000 1.083 22 I CB 1.551 39.542 38.000 -0.014 0.000 1.245 22 I HN 0.398 nan 8.210 nan 0.000 0.434 23 L N 7.914 128.971 121.223 -0.277 0.000 2.276 23 L HA 0.458 4.798 4.340 0.001 0.000 0.286 23 L C -0.254 176.297 176.870 -0.533 0.000 1.061 23 L CA 0.137 54.494 54.840 -0.805 0.000 0.807 23 L CB 0.499 41.555 42.059 -1.672 0.000 1.177 23 L HN 0.442 nan 8.230 nan 0.000 0.429 24 N N 3.431 121.755 118.700 -0.628 0.000 2.417 24 N HA 0.421 5.162 4.740 0.001 0.000 0.300 24 N C -1.332 173.875 175.510 -0.505 0.000 1.102 24 N CA -0.347 52.356 53.050 -0.578 0.000 0.886 24 N CB 1.846 39.746 38.487 -0.979 0.000 1.203 24 N HN 0.626 nan 8.380 nan 0.000 0.496 25 c N 3.219 121.684 118.600 -0.225 0.000 2.407 25 c HA 0.404 4.975 4.570 0.001 0.000 0.328 25 c C -1.243 172.927 174.090 0.133 0.000 1.137 25 c CA -0.736 55.557 56.329 -0.060 0.000 1.390 25 c CB -1.240 41.227 42.510 -0.072 0.000 1.989 25 c HN 0.654 nan 8.230 nan 0.000 0.432 26 Y N 5.783 126.141 120.300 0.098 0.000 2.353 26 Y HA 0.684 5.234 4.550 0.001 0.000 0.340 26 Y C -0.586 175.420 175.900 0.177 0.000 0.972 26 Y CA -0.656 57.557 58.100 0.189 0.000 1.157 26 Y CB 1.332 39.989 38.460 0.329 0.000 1.157 26 Y HN 0.538 nan 8.280 nan 0.000 0.495 27 V N 6.345 126.249 119.914 -0.017 0.000 2.444 27 V HA 0.592 4.713 4.120 0.001 0.000 0.294 27 V C -0.133 176.002 176.094 0.069 0.000 1.022 27 V CA -0.516 61.784 62.300 -0.001 0.000 0.850 27 V CB 1.377 33.189 31.823 -0.018 0.000 0.992 27 V HN 0.870 nan 8.190 nan 0.000 0.426 28 T N 0.820 115.389 114.554 0.025 0.000 2.888 28 T HA 0.567 4.918 4.350 0.001 0.000 0.288 28 T C -0.198 174.593 174.700 0.152 0.000 1.063 28 T CA -0.572 61.531 62.100 0.006 0.000 1.010 28 T CB 1.857 70.584 68.868 -0.236 0.000 1.214 28 T HN 0.428 nan 8.240 nan 0.000 0.533 29 Q N -0.986 118.841 119.800 0.044 0.000 2.481 29 Q HA -0.151 4.189 4.340 0.001 0.000 0.258 29 Q C -0.408 175.677 176.000 0.143 0.000 0.961 29 Q CA 0.934 56.777 55.803 0.067 0.000 1.121 29 Q CB -2.747 26.029 28.738 0.062 0.000 1.503 29 Q HN 0.836 nan 8.270 nan 0.000 0.544 30 F N -1.596 118.405 119.950 0.086 0.000 2.470 30 F HA 0.864 5.391 4.527 0.000 0.000 0.329 30 F C 0.103 176.081 175.800 0.297 0.000 1.072 30 F CA -1.032 56.988 58.000 0.034 0.000 0.989 30 F CB 1.640 40.453 39.000 -0.311 0.000 1.193 30 F HN 0.017 nan 8.300 nan 0.000 0.481 31 H N 2.051 121.387 119.070 0.442 0.000 3.129 31 H HA 0.334 4.891 4.556 0.001 0.000 0.342 31 H C -3.056 172.533 175.328 0.436 0.000 1.092 31 H CA -1.589 54.722 56.048 0.439 0.000 1.310 31 H CB 3.105 33.049 29.762 0.302 0.000 1.932 31 H HN 0.504 nan 8.280 nan 0.000 0.507 32 P HA 0.127 nan 4.420 nan 0.000 0.274 32 P C -2.173 175.141 177.300 0.023 0.000 1.260 32 P CA -1.111 62.087 63.100 0.163 0.000 0.793 32 P CB 0.785 32.547 31.700 0.104 0.000 1.048 33 P HA -0.133 nan 4.420 nan 0.000 0.223 33 P C 0.768 178.034 177.300 -0.056 0.000 1.151 33 P CA 1.281 63.972 63.100 -0.681 0.000 0.787 33 P CB -0.343 30.583 31.700 -1.290 0.000 0.788 34 H N 0.583 119.598 119.070 -0.091 0.000 2.886 34 H HA 0.309 4.865 4.556 0.001 0.000 0.329 34 H C -0.374 174.958 175.328 0.007 0.000 1.044 34 H CA 0.332 56.347 56.048 -0.055 0.000 1.456 34 H CB 0.142 29.852 29.762 -0.086 0.000 1.464 34 H HN 0.020 nan 8.280 nan 0.000 0.573 35 I N 4.257 124.465 120.570 -0.603 0.000 2.787 35 I HA 0.152 4.322 4.170 0.001 0.000 0.294 35 I C -1.512 174.313 176.117 -0.487 0.000 1.365 35 I CA -0.520 60.519 61.300 -0.435 0.000 1.029 35 I CB 2.287 39.959 38.000 -0.546 0.000 1.313 35 I HN 0.614 nan 8.210 nan 0.000 0.431 36 E N 6.889 126.888 120.200 -0.334 0.000 2.199 36 E HA 0.622 4.972 4.350 0.001 0.000 0.265 36 E C -1.372 175.121 176.600 -0.177 0.000 0.882 36 E CA -0.400 55.860 56.400 -0.234 0.000 0.759 36 E CB 2.544 32.147 29.700 -0.162 0.000 1.148 36 E HN 0.372 nan 8.360 nan 0.000 0.412 37 I N 2.907 123.386 120.570 -0.152 0.000 2.447 37 I HA 0.240 4.410 4.170 0.001 0.000 0.287 37 I C -0.502 175.555 176.117 -0.101 0.000 1.023 37 I CA -0.526 60.697 61.300 -0.128 0.000 1.083 37 I CB 1.504 39.428 38.000 -0.126 0.000 1.245 37 I HN 0.335 nan 8.210 nan 0.000 0.434 38 Q N 6.351 126.095 119.800 -0.093 0.000 2.377 38 Q HA 0.684 5.025 4.340 0.001 0.000 0.271 38 Q C -1.180 174.767 176.000 -0.088 0.000 1.077 38 Q CA -0.954 54.800 55.803 -0.081 0.000 0.820 38 Q CB 3.331 32.028 28.738 -0.068 0.000 1.347 38 Q HN 0.535 nan 8.270 nan 0.000 0.444 39 M N 2.471 122.021 119.600 -0.084 0.000 2.336 39 M HA 0.497 4.977 4.480 0.001 0.000 0.342 39 M C -1.062 175.206 176.300 -0.054 0.000 1.128 39 M CA -0.457 54.792 55.300 -0.085 0.000 1.016 39 M CB 1.288 33.822 32.600 -0.109 0.000 1.665 39 M HN 0.341 nan 8.290 nan 0.000 0.445 40 L N 2.610 123.805 121.223 -0.046 0.000 2.346 40 L HA 0.604 4.944 4.340 0.001 0.000 0.274 40 L C -0.448 176.415 176.870 -0.012 0.000 1.007 40 L CA -0.788 54.031 54.840 -0.035 0.000 0.818 40 L CB 1.959 43.980 42.059 -0.065 0.000 1.284 40 L HN 0.609 nan 8.230 nan 0.000 0.424 41 K N 3.258 123.629 120.400 -0.048 0.000 2.425 41 K HA 0.290 4.610 4.320 0.001 0.000 0.259 41 K C -0.448 176.059 176.600 -0.155 0.000 0.978 41 K CA -0.448 55.723 56.287 -0.193 0.000 0.883 41 K CB 0.614 33.042 32.500 -0.120 0.000 1.110 41 K HN 0.635 nan 8.250 nan 0.000 0.436 42 N N 3.420 122.019 118.700 -0.168 0.000 2.727 42 N HA -0.209 4.532 4.740 0.001 0.000 0.249 42 N C 0.561 176.064 175.510 -0.011 0.000 1.048 42 N CA 1.498 54.509 53.050 -0.065 0.000 0.714 42 N CB -1.248 37.197 38.487 -0.070 0.000 0.959 42 N HN 1.124 nan 8.380 nan 0.000 0.544 43 G N -1.218 107.590 108.800 0.012 0.000 2.245 43 G HA2 -0.375 3.585 3.960 0.001 0.000 0.264 43 G HA3 -0.375 3.585 3.960 0.001 0.000 0.264 43 G C 0.130 175.029 174.900 -0.001 0.000 0.985 43 G CA 0.976 46.090 45.100 0.024 0.000 0.625 43 G HN 0.561 nan 8.290 nan 0.000 0.536 44 K N 0.847 121.238 120.400 -0.015 0.000 2.159 44 K HA 0.426 4.746 4.320 0.001 0.000 0.266 44 K C 0.559 177.148 176.600 -0.018 0.000 0.975 44 K CA -0.766 55.512 56.287 -0.014 0.000 0.865 44 K CB 0.774 33.267 32.500 -0.012 0.000 1.087 44 K HN 0.134 nan 8.250 nan 0.000 0.446 45 K N 4.490 124.880 120.400 -0.018 0.000 2.491 45 K HA -0.015 4.305 4.320 0.001 0.000 0.279 45 K C -0.484 176.108 176.600 -0.014 0.000 1.026 45 K CA 0.284 56.558 56.287 -0.021 0.000 1.070 45 K CB 0.268 32.755 32.500 -0.022 0.000 0.887 45 K HN 0.521 nan 8.250 nan 0.000 0.481 46 I N 8.328 128.889 120.570 -0.015 0.000 2.342 46 I HA 0.109 4.279 4.170 0.001 0.000 0.291 46 I C -1.191 174.913 176.117 -0.021 0.000 1.010 46 I CA -1.953 59.344 61.300 -0.005 0.000 1.308 46 I CB 1.472 39.474 38.000 0.003 0.000 1.400 46 I HN 0.641 nan 8.210 nan 0.000 0.488 47 P HA -0.063 nan 4.420 nan 0.000 0.220 47 P C 0.477 177.757 177.300 -0.033 0.000 1.154 47 P CA 0.713 63.799 63.100 -0.023 0.000 0.830 47 P CB 0.296 31.987 31.700 -0.014 0.000 0.803 48 K N 1.143 121.524 120.400 -0.032 0.000 2.187 48 K HA 0.334 4.654 4.320 0.001 0.000 0.242 48 K C -1.141 175.411 176.600 -0.080 0.000 1.179 48 K CA -0.190 56.069 56.287 -0.046 0.000 1.097 48 K CB -0.251 32.232 32.500 -0.028 0.000 1.634 48 K HN -0.143 nan 8.250 nan 0.000 0.335 49 V N 3.430 123.283 119.914 -0.102 0.000 2.444 49 V HA 0.214 4.335 4.120 0.001 0.000 0.294 49 V C -0.578 175.397 176.094 -0.198 0.000 1.022 49 V CA -0.895 61.310 62.300 -0.157 0.000 0.850 49 V CB 1.825 33.570 31.823 -0.130 0.000 0.992 49 V HN 0.607 nan 8.190 nan 0.000 0.426 50 E N 4.687 124.677 120.200 -0.350 0.000 2.277 50 E HA 0.593 4.944 4.350 0.001 0.000 0.274 50 E C -0.670 175.755 176.600 -0.292 0.000 1.022 50 E CA -0.489 55.699 56.400 -0.352 0.000 0.853 50 E CB 1.309 30.721 29.700 -0.479 0.000 1.086 50 E HN 0.433 nan 8.360 nan 0.000 0.397 51 M N 1.961 121.502 119.600 -0.099 0.000 2.253 51 M HA 0.251 4.731 4.480 0.001 0.000 0.314 51 M C -0.087 176.261 176.300 0.080 0.000 1.019 51 M CA -0.729 54.573 55.300 0.004 0.000 0.932 51 M CB 1.624 34.220 32.600 -0.007 0.000 1.606 51 M HN 0.642 nan 8.290 nan 0.000 0.430 52 S N 2.000 117.787 115.700 0.145 0.000 2.617 52 S HA 0.212 4.682 4.470 0.001 0.000 0.255 52 S C -0.069 174.581 174.600 0.084 0.000 1.318 52 S CA -0.327 57.951 58.200 0.129 0.000 0.978 52 S CB 0.600 63.887 63.200 0.144 0.000 0.961 52 S HN 0.618 nan 8.310 nan 0.000 0.582 53 D N 0.467 120.906 120.400 0.064 0.000 2.344 53 D HA 0.202 4.842 4.640 0.001 0.000 0.244 53 D C -0.074 176.245 176.300 0.031 0.000 1.134 53 D CA -0.065 53.961 54.000 0.043 0.000 0.930 53 D CB 0.599 41.417 40.800 0.029 0.000 1.175 53 D HN 0.619 nan 8.370 nan 0.000 0.437 54 M N 0.876 120.497 119.600 0.035 0.000 2.216 54 M HA 0.167 4.647 4.480 0.001 0.000 0.356 54 M C -0.578 175.689 176.300 -0.055 0.000 1.205 54 M CA 0.193 55.510 55.300 0.028 0.000 1.122 54 M CB 0.481 33.152 32.600 0.117 0.000 1.571 54 M HN 0.184 nan 8.290 nan 0.000 0.464 55 S N 3.671 119.180 115.700 -0.319 0.000 2.677 55 S HA 0.810 5.280 4.470 0.001 0.000 0.304 55 S C -1.084 173.224 174.600 -0.486 0.000 1.108 55 S CA -0.735 57.169 58.200 -0.492 0.000 0.944 55 S CB 1.552 64.293 63.200 -0.766 0.000 1.127 55 S HN 0.617 nan 8.310 nan 0.000 0.511 56 F N -0.269 119.440 119.950 -0.402 0.000 2.593 56 F HA 0.901 5.428 4.527 0.001 0.000 0.320 56 F C -0.003 175.755 175.800 -0.071 0.000 1.060 56 F CA -0.947 56.800 58.000 -0.422 0.000 0.940 56 F CB 0.856 39.299 39.000 -0.927 0.000 1.268 56 F HN 0.613 nan 8.300 nan 0.000 0.475 57 S N 0.649 116.489 115.700 0.232 0.000 2.776 57 S HA 0.398 4.869 4.470 0.001 0.000 0.306 57 S C 0.753 175.342 174.600 -0.017 0.000 1.114 57 S CA -0.479 57.774 58.200 0.089 0.000 0.973 57 S CB 1.352 64.581 63.200 0.048 0.000 1.250 57 S HN 0.818 nan 8.310 nan 0.000 0.549 58 K N 1.133 121.449 120.400 -0.140 0.000 2.211 58 K HA -0.149 4.171 4.320 0.001 0.000 0.204 58 K C 1.002 177.312 176.600 -0.482 0.000 1.047 58 K CA 2.051 58.164 56.287 -0.291 0.000 0.935 58 K CB -0.682 31.691 32.500 -0.212 0.000 0.728 58 K HN 0.772 nan 8.250 nan 0.000 0.452 59 D N -2.744 117.476 120.400 -0.300 0.000 2.328 59 D HA -0.054 4.586 4.640 0.001 0.000 0.221 59 D C -0.029 176.195 176.300 -0.126 0.000 1.072 59 D CA -0.004 53.828 54.000 -0.280 0.000 0.850 59 D CB -0.416 40.334 40.800 -0.083 0.000 0.922 59 D HN 0.479 nan 8.370 nan 0.000 0.516 60 W N -0.284 121.027 121.300 0.019 0.000 1.128 60 W HA -0.288 4.373 4.660 0.000 0.000 0.234 60 W C 0.405 176.820 176.519 -0.175 0.000 0.970 60 W CA 0.316 57.587 57.345 -0.124 0.000 0.378 60 W CB -2.079 27.300 29.460 -0.134 0.000 1.973 60 W HN 0.181 nan 8.180 nan 0.000 1.173 61 S N 0.952 116.730 115.700 0.130 0.000 2.592 61 S HA 0.607 5.077 4.470 0.001 0.000 0.271 61 S C -0.295 174.189 174.600 -0.195 0.000 1.326 61 S CA -0.474 57.760 58.200 0.057 0.000 1.024 61 S CB 0.854 64.101 63.200 0.078 0.000 0.921 61 S HN 0.073 nan 8.310 nan 0.000 0.527 62 F N 1.465 121.209 119.950 -0.342 0.000 2.378 62 F HA 0.613 5.140 4.527 0.001 0.000 0.325 62 F C 0.117 175.500 175.800 -0.695 0.000 1.097 62 F CA -0.601 57.043 58.000 -0.594 0.000 1.079 62 F CB 1.105 39.519 39.000 -0.976 0.000 1.240 62 F HN 0.771 nan 8.300 nan 0.000 0.519 63 Y N 0.658 120.825 120.300 -0.223 0.000 2.552 63 Y HA 0.795 5.346 4.550 0.001 0.000 0.337 63 Y C -1.665 174.337 175.900 0.170 0.000 1.094 63 Y CA -1.642 56.432 58.100 -0.044 0.000 1.028 63 Y CB 1.375 39.770 38.460 -0.109 0.000 1.321 63 Y HN 0.646 nan 8.280 nan 0.000 0.456 64 I N 3.098 123.885 120.570 0.361 0.000 3.006 64 I HA 0.612 4.783 4.170 0.001 0.000 0.306 64 I C -2.245 174.087 176.117 0.359 0.000 1.250 64 I CA -1.314 60.162 61.300 0.293 0.000 0.996 64 I CB 2.360 40.518 38.000 0.264 0.000 1.261 64 I HN 0.817 nan 8.210 nan 0.000 0.442 65 L N 6.225 127.649 121.223 0.336 0.000 2.333 65 L HA 0.880 5.220 4.340 0.001 0.000 0.280 65 L C -0.760 176.247 176.870 0.228 0.000 1.004 65 L CA -0.102 54.940 54.840 0.336 0.000 0.820 65 L CB 1.318 43.557 42.059 0.300 0.000 1.247 65 L HN 0.655 nan 8.230 nan 0.000 0.416 66 A N 3.802 126.716 122.820 0.156 0.000 2.324 66 A HA 0.829 5.149 4.320 0.001 0.000 0.330 66 A C -1.205 176.424 177.584 0.075 0.000 1.165 66 A CA -0.262 51.818 52.037 0.072 0.000 0.813 66 A CB 0.487 19.475 19.000 -0.021 0.000 1.197 66 A HN 1.015 nan 8.150 nan 0.000 0.484 67 H N -1.628 117.378 119.070 -0.107 0.000 3.037 67 H HA 0.847 5.403 4.556 0.000 0.000 0.355 67 H C -0.797 174.448 175.328 -0.137 0.000 1.263 67 H CA -0.446 55.505 56.048 -0.161 0.000 1.129 67 H CB 1.803 31.478 29.762 -0.145 0.000 1.861 67 H HN 0.593 nan 8.280 nan 0.000 0.546 68 T N 0.444 114.923 114.554 -0.125 0.000 2.923 68 T HA 0.204 4.554 4.350 0.001 0.000 0.311 68 T C -1.198 173.486 174.700 -0.027 0.000 1.183 68 T CA -0.834 61.189 62.100 -0.128 0.000 1.020 68 T CB 1.549 70.324 68.868 -0.155 0.000 1.165 68 T HN 0.714 nan 8.240 nan 0.000 0.482 69 E N 2.435 122.651 120.200 0.027 0.000 2.384 69 E HA 0.483 4.833 4.350 0.001 0.000 0.266 69 E C -0.695 176.011 176.600 0.175 0.000 1.012 69 E CA 0.002 56.457 56.400 0.092 0.000 0.901 69 E CB 0.578 30.311 29.700 0.056 0.000 0.967 69 E HN 0.454 nan 8.360 nan 0.000 0.435 70 F N -1.228 118.643 119.950 -0.131 0.000 2.741 70 F HA 0.422 4.950 4.527 0.001 0.000 0.311 70 F C -1.420 174.315 175.800 -0.109 0.000 1.149 70 F CA -1.111 56.803 58.000 -0.143 0.000 0.930 70 F CB 1.279 40.069 39.000 -0.351 0.000 1.312 70 F HN 0.067 nan 8.300 nan 0.000 0.450 71 T N 4.031 118.354 114.554 -0.385 0.000 2.934 71 T HA 0.447 4.797 4.350 0.001 0.000 0.328 71 T C -2.876 171.664 174.700 -0.267 0.000 1.068 71 T CA -1.074 60.776 62.100 -0.417 0.000 1.018 71 T CB 1.257 70.043 68.868 -0.136 0.000 1.009 71 T HN 0.485 nan 8.240 nan 0.000 0.471 72 P HA 0.258 nan 4.420 nan 0.000 0.269 72 P C -0.099 177.293 177.300 0.153 0.000 1.215 72 P CA -0.063 63.091 63.100 0.091 0.000 0.780 72 P CB 0.702 32.514 31.700 0.186 0.000 0.898 73 T N -3.041 111.668 114.554 0.259 0.000 2.804 73 T HA 0.246 4.597 4.350 0.001 0.000 0.290 73 T C 0.946 175.749 174.700 0.173 0.000 1.099 73 T CA -0.647 61.551 62.100 0.163 0.000 1.011 73 T CB 1.471 70.422 68.868 0.137 0.000 1.291 73 T HN 0.374 nan 8.240 nan 0.000 0.523 74 E N -0.096 120.170 120.200 0.110 0.000 2.204 74 E HA -0.108 4.242 4.350 0.001 0.000 0.194 74 E C 1.460 178.113 176.600 0.089 0.000 0.989 74 E CA 1.742 58.193 56.400 0.086 0.000 0.824 74 E CB -0.043 29.688 29.700 0.052 0.000 0.756 74 E HN 0.821 nan 8.360 nan 0.000 0.477 75 T N -2.460 112.152 114.554 0.096 0.000 2.975 75 T HA 0.098 4.448 4.350 0.001 0.000 0.257 75 T C 0.290 175.040 174.700 0.083 0.000 1.003 75 T CA -0.533 61.611 62.100 0.073 0.000 0.932 75 T CB 0.245 69.139 68.868 0.044 0.000 1.087 75 T HN -0.149 nan 8.240 nan 0.000 0.512 76 D N 2.997 123.472 120.400 0.125 0.000 2.424 76 D HA 0.256 4.897 4.640 0.001 0.000 0.244 76 D C -0.261 176.077 176.300 0.063 0.000 1.134 76 D CA 0.589 54.618 54.000 0.049 0.000 0.881 76 D CB 1.350 42.186 40.800 0.061 0.000 1.191 76 D HN 0.157 nan 8.370 nan 0.000 0.445 77 T N 2.434 116.943 114.554 -0.075 0.000 2.829 77 T HA 0.392 4.742 4.350 0.001 0.000 0.282 77 T C -0.491 174.152 174.700 -0.095 0.000 0.990 77 T CA -0.345 61.794 62.100 0.065 0.000 1.028 77 T CB 0.429 69.363 68.868 0.110 0.000 0.951 77 T HN 0.130 nan 8.240 nan 0.000 0.460 78 Y N 0.804 121.303 120.300 0.331 0.000 2.524 78 Y HA 0.719 5.270 4.550 0.000 0.000 0.344 78 Y C 0.211 176.188 175.900 0.128 0.000 1.012 78 Y CA -0.888 57.319 58.100 0.178 0.000 1.068 78 Y CB 2.057 40.558 38.460 0.068 0.000 1.249 78 Y HN 0.827 nan 8.280 nan 0.000 0.468 79 A N 0.575 123.443 122.820 0.079 0.000 2.610 79 A HA 0.684 5.004 4.320 0.001 0.000 0.291 79 A C -1.957 175.535 177.584 -0.154 0.000 1.086 79 A CA -0.740 51.187 52.037 -0.183 0.000 0.677 79 A CB 1.178 19.773 19.000 -0.675 0.000 1.278 79 A HN 0.841 nan 8.150 nan 0.000 0.414 80 c N 0.664 119.158 118.600 -0.177 0.000 2.441 80 c HA 0.878 5.448 4.570 0.001 0.000 0.318 80 c C -0.213 173.793 174.090 -0.140 0.000 1.222 80 c CA -0.424 55.826 56.329 -0.132 0.000 1.474 80 c CB 0.775 43.230 42.510 -0.092 0.000 2.125 80 c HN 0.977 nan 8.230 nan 0.000 0.479 81 R N 4.171 124.599 120.500 -0.120 0.000 2.494 81 R HA 0.822 5.163 4.340 0.001 0.000 0.305 81 R C -1.720 174.524 176.300 -0.093 0.000 0.959 81 R CA -0.357 55.680 56.100 -0.104 0.000 0.864 81 R CB 1.618 31.862 30.300 -0.093 0.000 1.159 81 R HN 0.645 nan 8.270 nan 0.000 0.446 82 V N 4.574 124.437 119.914 -0.085 0.000 2.531 82 V HA 0.418 4.539 4.120 0.001 0.000 0.301 82 V C -0.722 175.329 176.094 -0.071 0.000 1.034 82 V CA -0.900 61.337 62.300 -0.104 0.000 0.865 82 V CB 1.919 33.663 31.823 -0.131 0.000 0.995 82 V HN 0.748 nan 8.190 nan 0.000 0.424 83 K N 4.028 124.383 120.400 -0.074 0.000 2.221 83 K HA 0.690 5.010 4.320 0.001 0.000 0.258 83 K C -0.936 175.666 176.600 0.002 0.000 0.944 83 K CA -0.778 55.490 56.287 -0.032 0.000 0.823 83 K CB 1.891 34.368 32.500 -0.039 0.000 1.113 83 K HN 0.799 nan 8.250 nan 0.000 0.431 84 H N 1.582 120.602 119.070 -0.084 0.000 3.123 84 H HA 0.007 4.563 4.556 0.001 0.000 0.346 84 H C -0.412 174.912 175.328 -0.007 0.000 1.138 84 H CA -0.312 55.693 56.048 -0.072 0.000 1.273 84 H CB 1.917 31.615 29.762 -0.107 0.000 1.926 84 H HN 0.674 nan 8.280 nan 0.000 0.524 85 D N 1.693 121.807 120.400 -0.477 0.000 2.157 85 D HA -0.226 4.415 4.640 0.001 0.000 0.191 85 D C 1.994 178.250 176.300 -0.073 0.000 1.004 85 D CA 2.719 56.569 54.000 -0.250 0.000 0.854 85 D CB 0.143 40.786 40.800 -0.262 0.000 0.936 85 D HN 0.580 nan 8.370 nan 0.000 0.446 86 S N -1.027 114.703 115.700 0.051 0.000 2.520 86 S HA -0.158 4.312 4.470 0.001 0.000 0.249 86 S C 0.662 175.346 174.600 0.140 0.000 0.983 86 S CA 0.521 58.839 58.200 0.197 0.000 0.958 86 S CB -0.487 62.933 63.200 0.367 0.000 0.750 86 S HN 0.223 nan 8.310 nan 0.000 0.527 87 M N -0.490 119.176 119.600 0.110 0.000 2.518 87 M HA 0.667 5.147 4.480 0.001 0.000 0.300 87 M C 0.970 177.295 176.300 0.043 0.000 1.175 87 M CA -0.346 54.998 55.300 0.075 0.000 0.890 87 M CB 1.997 34.643 32.600 0.077 0.000 1.710 87 M HN -0.038 nan 8.290 nan 0.000 0.453 88 A N 1.515 124.356 122.820 0.034 0.000 1.877 88 A HA -0.014 4.307 4.320 0.001 0.000 0.216 88 A C 0.471 178.067 177.584 0.020 0.000 1.186 88 A CA 1.401 53.452 52.037 0.022 0.000 0.620 88 A CB -0.245 18.768 19.000 0.021 0.000 0.822 88 A HN 0.863 nan 8.150 nan 0.000 0.443 89 E N -0.541 119.673 120.200 0.023 0.000 2.221 89 E HA 0.499 4.850 4.350 0.001 0.000 0.268 89 E C -2.762 173.849 176.600 0.018 0.000 0.933 89 E CA -2.454 53.958 56.400 0.019 0.000 0.809 89 E CB 0.630 30.342 29.700 0.021 0.000 1.190 89 E HN 0.063 nan 8.360 nan 0.000 0.406 90 P HA -0.010 nan 4.420 nan 0.000 0.265 90 P C -1.080 176.222 177.300 0.003 0.000 1.193 90 P CA 0.005 63.105 63.100 -0.000 0.000 0.765 90 P CB 0.402 32.096 31.700 -0.009 0.000 0.823 91 K N 1.882 122.279 120.400 -0.005 0.000 2.307 91 K HA 0.420 4.741 4.320 0.001 0.000 0.263 91 K C -0.844 175.743 176.600 -0.022 0.000 0.973 91 K CA -0.326 55.962 56.287 0.002 0.000 0.846 91 K CB 0.626 33.130 32.500 0.006 0.000 1.100 91 K HN 0.310 nan 8.250 nan 0.000 0.438 92 T N 2.949 117.494 114.554 -0.015 0.000 2.829 92 T HA 0.418 4.768 4.350 0.001 0.000 0.282 92 T C -0.963 173.692 174.700 -0.074 0.000 0.990 92 T CA -0.633 61.411 62.100 -0.093 0.000 1.028 92 T CB 1.346 70.145 68.868 -0.114 0.000 0.951 92 T HN 0.280 nan 8.240 nan 0.000 0.460 93 V N 3.603 123.429 119.914 -0.147 0.000 2.531 93 V HA 0.423 4.544 4.120 0.001 0.000 0.301 93 V C -1.206 174.828 176.094 -0.100 0.000 1.034 93 V CA -1.017 61.271 62.300 -0.019 0.000 0.865 93 V CB 1.363 33.209 31.823 0.038 0.000 0.995 93 V HN 0.816 nan 8.190 nan 0.000 0.424 94 Y N 1.900 122.266 120.300 0.110 0.000 2.352 94 Y HA 0.379 4.930 4.550 0.001 0.000 0.326 94 Y C -0.036 175.998 175.900 0.224 0.000 1.166 94 Y CA -0.198 57.991 58.100 0.148 0.000 1.182 94 Y CB 1.240 39.762 38.460 0.102 0.000 1.216 94 Y HN 0.749 nan 8.280 nan 0.000 0.474 95 W N 5.070 126.488 121.300 0.197 0.000 2.368 95 W HA 0.140 4.801 4.660 0.001 0.000 0.316 95 W C -0.682 175.943 176.519 0.177 0.000 1.375 95 W CA -0.666 56.771 57.345 0.154 0.000 1.261 95 W CB 0.241 29.777 29.460 0.126 0.000 1.298 95 W HN 0.373 nan 8.180 nan 0.000 0.539 96 D N 5.897 126.189 120.400 -0.179 0.000 2.414 96 D HA 0.183 4.824 4.640 0.001 0.000 0.232 96 D C 1.246 177.196 176.300 -0.583 0.000 1.070 96 D CA -0.338 53.458 54.000 -0.339 0.000 0.839 96 D CB 1.031 41.786 40.800 -0.075 0.000 1.079 96 D HN 0.571 nan 8.370 nan 0.000 0.521 97 R N 2.170 122.167 120.500 -0.838 0.000 2.170 97 R HA -0.120 4.221 4.340 0.001 0.000 0.242 97 R C 0.057 176.260 176.300 -0.161 0.000 1.145 97 R CA 0.978 56.726 56.100 -0.588 0.000 0.984 97 R CB 0.110 30.122 30.300 -0.482 0.000 0.869 97 R HN 0.386 nan 8.270 nan 0.000 0.455 98 D N -0.326 119.998 120.400 -0.126 0.000 2.368 98 D HA 0.178 4.818 4.640 0.001 0.000 0.218 98 D C 0.722 177.023 176.300 0.002 0.000 1.112 98 D CA 0.406 54.384 54.000 -0.037 0.000 0.834 98 D CB 0.397 41.173 40.800 -0.039 0.000 0.953 98 D HN 0.178 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.616 119.600 0.026 0.000 2.572 99 M HA 0.000 4.480 4.480 0.001 0.000 0.227 99 M CA 0.000 55.341 55.300 0.068 0.000 0.988 99 M CB 0.000 32.638 32.600 0.063 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411