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 3cch_1_E 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 61.333 61.300 0.054 0.000 1.566 1 I CB 0.000 38.023 38.000 0.038 0.000 1.214 2 Q N 5.486 125.366 119.800 0.133 0.000 2.359 2 Q HA 0.717 5.058 4.340 0.002 0.000 0.275 2 Q C -1.343 174.791 176.000 0.223 0.000 1.082 2 Q CA -1.254 54.685 55.803 0.227 0.000 0.849 2 Q CB 2.468 31.335 28.738 0.216 0.000 1.377 2 Q HN 0.413 nan 8.270 nan 0.000 0.452 3 K N 0.934 121.515 120.400 0.302 0.000 2.244 3 K HA 0.383 4.704 4.320 0.002 0.000 0.260 3 K C -0.906 175.821 176.600 0.212 0.000 0.951 3 K CA -0.580 55.838 56.287 0.218 0.000 0.826 3 K CB 1.844 34.456 32.500 0.188 0.000 1.108 3 K HN 0.467 nan 8.250 nan 0.000 0.433 4 T N 5.357 119.996 114.554 0.141 0.000 2.737 4 T HA 0.151 4.502 4.350 0.002 0.000 0.296 4 T C -2.193 172.544 174.700 0.062 0.000 0.922 4 T CA -1.339 60.819 62.100 0.096 0.000 1.079 4 T CB 0.271 69.188 68.868 0.082 0.000 0.892 4 T HN 0.349 nan 8.240 nan 0.000 0.514 5 P HA 0.065 nan 4.420 nan 0.000 0.265 5 P C -0.447 176.874 177.300 0.035 0.000 1.193 5 P CA -0.344 62.780 63.100 0.040 0.000 0.765 5 P CB 0.580 32.173 31.700 -0.177 0.000 0.823 6 Q N 2.330 122.166 119.800 0.059 0.000 2.235 6 Q HA 0.508 4.848 4.340 0.002 0.000 0.250 6 Q C 0.054 176.070 176.000 0.026 0.000 0.909 6 Q CA -0.345 55.479 55.803 0.036 0.000 0.910 6 Q CB 1.290 30.046 28.738 0.030 0.000 1.223 6 Q HN 0.458 nan 8.270 nan 0.000 0.432 7 I N 1.595 122.191 120.570 0.043 0.000 2.545 7 I HA 0.295 4.466 4.170 0.002 0.000 0.292 7 I C -0.258 175.934 176.117 0.126 0.000 1.040 7 I CA -0.492 60.845 61.300 0.061 0.000 1.068 7 I CB 1.966 39.984 38.000 0.030 0.000 1.251 7 I HN 0.298 nan 8.210 nan 0.000 0.424 8 Q N 4.570 124.498 119.800 0.212 0.000 2.375 8 Q HA 0.721 5.062 4.340 0.002 0.000 0.271 8 Q C -1.538 174.648 176.000 0.310 0.000 1.074 8 Q CA -0.903 55.085 55.803 0.308 0.000 0.808 8 Q CB 3.626 32.620 28.738 0.427 0.000 1.327 8 Q HN 0.365 nan 8.270 nan 0.000 0.441 9 V N 3.097 123.195 119.914 0.307 0.000 2.531 9 V HA 0.658 4.779 4.120 0.002 0.000 0.301 9 V C -1.287 175.023 176.094 0.360 0.000 1.034 9 V CA -0.661 61.736 62.300 0.162 0.000 0.865 9 V CB 0.963 32.875 31.823 0.149 0.000 0.995 9 V HN 0.786 nan 8.190 nan 0.000 0.424 10 Y N 1.546 121.922 120.300 0.127 0.000 2.732 10 Y HA 0.707 5.258 4.550 0.002 0.000 0.342 10 Y C -0.393 175.469 175.900 -0.065 0.000 1.203 10 Y CA -1.093 57.130 58.100 0.206 0.000 1.092 10 Y CB 0.849 39.411 38.460 0.170 0.000 1.345 10 Y HN 0.573 nan 8.280 nan 0.000 0.458 11 S N 1.194 116.996 115.700 0.172 0.000 2.654 11 S HA 0.443 4.913 4.470 0.002 0.000 0.283 11 S C 0.816 175.512 174.600 0.160 0.000 1.180 11 S CA -0.366 57.841 58.200 0.012 0.000 1.021 11 S CB 2.147 65.461 63.200 0.189 0.000 1.018 11 S HN 1.059 nan 8.310 nan 0.000 0.532 12 R N 0.762 121.276 120.500 0.023 0.000 2.070 12 R HA -0.055 4.286 4.340 0.002 0.000 0.233 12 R C -0.040 176.141 176.300 -0.199 0.000 1.137 12 R CA 1.315 57.346 56.100 -0.115 0.000 0.945 12 R CB -0.424 29.708 30.300 -0.279 0.000 0.845 12 R HN 0.854 nan 8.270 nan 0.000 0.430 13 H N -0.285 118.851 119.070 0.109 0.000 2.525 13 H HA 0.343 4.900 4.556 0.001 0.000 0.340 13 H C -2.313 173.091 175.328 0.128 0.000 1.168 13 H CA -2.413 53.691 56.048 0.093 0.000 1.247 13 H CB 1.054 30.852 29.762 0.060 0.000 1.568 13 H HN 0.112 nan 8.280 nan 0.000 0.536 14 P HA -0.031 nan 4.420 nan 0.000 0.262 14 P C -2.413 175.011 177.300 0.207 0.000 1.182 14 P CA -0.735 62.482 63.100 0.196 0.000 0.761 14 P CB -0.151 31.631 31.700 0.137 0.000 0.795 15 P HA 0.136 nan 4.420 nan 0.000 0.271 15 P C -0.601 176.798 177.300 0.165 0.000 1.216 15 P CA 0.326 63.594 63.100 0.279 0.000 0.776 15 P CB 1.052 33.062 31.700 0.516 0.000 0.881 16 E N 2.094 122.354 120.200 0.101 0.000 2.343 16 E HA 0.169 4.520 4.350 0.002 0.000 0.260 16 E C -0.643 175.976 176.600 0.032 0.000 0.908 16 E CA -0.814 55.621 56.400 0.059 0.000 0.814 16 E CB 1.066 30.785 29.700 0.030 0.000 1.302 16 E HN 0.370 nan 8.360 nan 0.000 0.408 17 N N 0.919 119.652 118.700 0.055 0.000 2.217 17 N HA -0.063 4.678 4.740 0.002 0.000 0.268 17 N C 1.189 176.703 175.510 0.007 0.000 1.290 17 N CA 1.811 54.887 53.050 0.043 0.000 0.831 17 N CB 0.626 39.148 38.487 0.057 0.000 1.057 17 N HN 0.947 nan 8.380 nan 0.000 0.481 18 G N 0.888 109.678 108.800 -0.016 0.000 2.217 18 G HA2 -0.258 3.703 3.960 0.002 0.000 0.246 18 G HA3 -0.258 3.703 3.960 0.002 0.000 0.246 18 G C -0.197 174.668 174.900 -0.057 0.000 0.990 18 G CA 0.056 45.139 45.100 -0.029 0.000 0.627 18 G HN 0.475 nan 8.290 nan 0.000 0.522 19 K N 1.625 121.978 120.400 -0.080 0.000 2.240 19 K HA 0.568 4.889 4.320 0.002 0.000 0.271 19 K C -2.512 173.992 176.600 -0.160 0.000 1.018 19 K CA -2.628 53.603 56.287 -0.093 0.000 0.874 19 K CB 1.450 33.911 32.500 -0.065 0.000 1.098 19 K HN 0.111 nan 8.250 nan 0.000 0.458 20 P HA 0.117 nan 4.420 nan 0.000 0.267 20 P C -0.170 177.055 177.300 -0.125 0.000 1.200 20 P CA 0.043 63.050 63.100 -0.154 0.000 0.772 20 P CB 0.616 32.269 31.700 -0.079 0.000 0.855 21 N N 1.424 120.058 118.700 -0.110 0.000 3.364 21 N HA 0.423 5.164 4.740 0.002 0.000 0.294 21 N C -1.856 173.806 175.510 0.253 0.000 1.562 21 N CA -0.389 52.704 53.050 0.071 0.000 0.862 21 N CB 1.163 39.650 38.487 -0.000 0.000 1.691 21 N HN 0.006 nan 8.380 nan 0.000 0.572 22 I N 1.848 122.603 120.570 0.308 0.000 2.509 22 I HA 0.433 4.604 4.170 0.002 0.000 0.293 22 I C -0.569 175.488 176.117 -0.101 0.000 1.020 22 I CA -0.681 60.714 61.300 0.158 0.000 1.088 22 I CB 1.279 39.327 38.000 0.079 0.000 1.267 22 I HN 0.435 nan 8.210 nan 0.000 0.430 23 L N 7.005 127.904 121.223 -0.539 0.000 2.296 23 L HA 0.504 4.845 4.340 0.002 0.000 0.286 23 L C -0.428 176.092 176.870 -0.583 0.000 1.023 23 L CA 0.010 54.247 54.840 -1.006 0.000 0.812 23 L CB 0.719 41.725 42.059 -1.755 0.000 1.223 23 L HN 0.443 nan 8.230 nan 0.000 0.421 24 N N 3.419 121.727 118.700 -0.652 0.000 2.405 24 N HA 0.381 5.122 4.740 0.002 0.000 0.299 24 N C -1.276 173.888 175.510 -0.576 0.000 1.075 24 N CA -0.346 52.347 53.050 -0.595 0.000 0.884 24 N CB 1.906 39.873 38.487 -0.867 0.000 1.194 24 N HN 0.624 nan 8.380 nan 0.000 0.491 25 c N 3.632 122.067 118.600 -0.274 0.000 2.316 25 c HA 0.432 5.003 4.570 0.002 0.000 0.324 25 c C -1.037 173.107 174.090 0.090 0.000 1.226 25 c CA -0.718 55.545 56.329 -0.110 0.000 1.450 25 c CB -1.397 41.064 42.510 -0.082 0.000 2.123 25 c HN 0.633 nan 8.230 nan 0.000 0.454 26 Y N 5.707 126.025 120.300 0.029 0.000 2.331 26 Y HA 0.685 5.236 4.550 0.001 0.000 0.338 26 Y C -0.579 175.416 175.900 0.159 0.000 0.976 26 Y CA -0.713 57.474 58.100 0.145 0.000 1.137 26 Y CB 1.398 40.018 38.460 0.267 0.000 1.172 26 Y HN 0.557 nan 8.280 nan 0.000 0.478 27 V N 6.001 125.905 119.914 -0.016 0.000 2.487 27 V HA 0.663 4.784 4.120 0.002 0.000 0.298 27 V C -0.229 175.896 176.094 0.050 0.000 1.028 27 V CA -0.513 61.784 62.300 -0.006 0.000 0.860 27 V CB 1.568 33.403 31.823 0.020 0.000 0.991 27 V HN 0.869 nan 8.190 nan 0.000 0.427 28 T N 0.548 115.125 114.554 0.039 0.000 2.865 28 T HA 0.570 4.921 4.350 0.002 0.000 0.294 28 T C -0.404 174.365 174.700 0.115 0.000 1.119 28 T CA -0.597 61.510 62.100 0.012 0.000 1.007 28 T CB 2.042 70.756 68.868 -0.257 0.000 1.225 28 T HN 0.572 nan 8.240 nan 0.000 0.515 29 Q N -0.280 119.504 119.800 -0.027 0.000 2.502 29 Q HA -0.141 4.200 4.340 0.002 0.000 0.273 29 Q C -0.732 175.313 176.000 0.075 0.000 1.127 29 Q CA 0.760 56.564 55.803 0.003 0.000 0.952 29 Q CB -2.536 26.221 28.738 0.031 0.000 1.333 29 Q HN 0.800 nan 8.270 nan 0.000 0.494 30 F N -1.953 118.049 119.950 0.086 0.000 2.575 30 F HA 0.893 5.421 4.527 0.001 0.000 0.330 30 F C 0.021 175.997 175.800 0.294 0.000 1.056 30 F CA -1.177 56.837 58.000 0.023 0.000 0.964 30 F CB 1.659 40.450 39.000 -0.349 0.000 1.258 30 F HN 0.052 nan 8.300 nan 0.000 0.484 31 H N 1.008 120.352 119.070 0.457 0.000 3.151 31 H HA 0.319 4.876 4.556 0.002 0.000 0.333 31 H C -3.323 172.302 175.328 0.496 0.000 1.093 31 H CA -1.446 54.886 56.048 0.472 0.000 1.342 31 H CB 3.052 32.994 29.762 0.301 0.000 1.983 31 H HN 0.510 nan 8.280 nan 0.000 0.503 32 P HA 0.267 nan 4.420 nan 0.000 0.279 32 P C -2.391 174.894 177.300 -0.025 0.000 1.276 32 P CA -1.594 61.260 63.100 -0.411 0.000 0.801 32 P CB 0.933 32.453 31.700 -0.300 0.000 1.127 33 P HA -0.049 nan 4.420 nan 0.000 0.229 33 P C 0.359 177.633 177.300 -0.042 0.000 1.160 33 P CA 1.081 63.900 63.100 -0.468 0.000 0.777 33 P CB -0.507 30.363 31.700 -1.382 0.000 0.814 34 H N 0.699 119.708 119.070 -0.103 0.000 2.848 34 H HA 0.449 5.005 4.556 0.001 0.000 0.317 34 H C -0.367 174.967 175.328 0.010 0.000 1.046 34 H CA 0.141 56.151 56.048 -0.064 0.000 1.470 34 H CB -0.288 29.411 29.762 -0.105 0.000 1.483 34 H HN -0.062 nan 8.280 nan 0.000 0.548 35 I N 3.555 123.724 120.570 -0.669 0.000 2.908 35 I HA 0.257 4.428 4.170 0.002 0.000 0.300 35 I C -1.570 174.266 176.117 -0.469 0.000 1.385 35 I CA -0.670 60.324 61.300 -0.512 0.000 1.004 35 I CB 2.006 39.714 38.000 -0.486 0.000 1.309 35 I HN 0.741 nan 8.210 nan 0.000 0.449 36 E N 6.267 126.265 120.200 -0.336 0.000 2.218 36 E HA 0.614 4.965 4.350 0.002 0.000 0.263 36 E C -1.690 174.814 176.600 -0.161 0.000 0.879 36 E CA -0.525 55.750 56.400 -0.209 0.000 0.762 36 E CB 1.722 31.332 29.700 -0.149 0.000 1.166 36 E HN 0.437 nan 8.360 nan 0.000 0.415 37 I N 3.402 123.896 120.570 -0.127 0.000 2.465 37 I HA 0.312 4.483 4.170 0.002 0.000 0.291 37 I C -0.467 175.602 176.117 -0.079 0.000 1.014 37 I CA -0.621 60.614 61.300 -0.108 0.000 1.093 37 I CB 1.936 39.875 38.000 -0.102 0.000 1.267 37 I HN 0.403 nan 8.210 nan 0.000 0.431 38 Q N 6.287 126.042 119.800 -0.075 0.000 2.375 38 Q HA 0.647 4.988 4.340 0.002 0.000 0.271 38 Q C -1.290 174.670 176.000 -0.067 0.000 1.074 38 Q CA -0.854 54.911 55.803 -0.063 0.000 0.808 38 Q CB 3.307 32.013 28.738 -0.053 0.000 1.327 38 Q HN 0.535 nan 8.270 nan 0.000 0.441 39 M N 2.893 122.457 119.600 -0.061 0.000 2.300 39 M HA 0.509 4.990 4.480 0.002 0.000 0.348 39 M C -0.906 175.381 176.300 -0.022 0.000 1.151 39 M CA -0.526 54.739 55.300 -0.057 0.000 1.046 39 M CB 1.144 33.694 32.600 -0.083 0.000 1.647 39 M HN 0.338 nan 8.290 nan 0.000 0.451 40 L N 2.699 123.921 121.223 -0.003 0.000 2.346 40 L HA 0.573 4.914 4.340 0.002 0.000 0.276 40 L C -0.372 176.532 176.870 0.057 0.000 1.006 40 L CA -0.748 54.099 54.840 0.011 0.000 0.817 40 L CB 1.982 44.025 42.059 -0.025 0.000 1.272 40 L HN 0.673 nan 8.230 nan 0.000 0.421 41 K N 3.543 123.955 120.400 0.020 0.000 2.307 41 K HA 0.256 4.577 4.320 0.002 0.000 0.263 41 K C -0.197 176.333 176.600 -0.117 0.000 0.973 41 K CA -0.504 55.717 56.287 -0.110 0.000 0.846 41 K CB 0.714 33.208 32.500 -0.011 0.000 1.100 41 K HN 0.578 nan 8.250 nan 0.000 0.438 42 N N 3.318 121.915 118.700 -0.170 0.000 2.707 42 N HA -0.231 4.510 4.740 0.002 0.000 0.253 42 N C 0.585 176.090 175.510 -0.008 0.000 0.998 42 N CA 1.539 54.548 53.050 -0.069 0.000 0.751 42 N CB -1.195 37.247 38.487 -0.075 0.000 0.920 42 N HN 1.102 nan 8.380 nan 0.000 0.539 43 G N -1.604 107.208 108.800 0.020 0.000 2.234 43 G HA2 -0.370 3.591 3.960 0.002 0.000 0.260 43 G HA3 -0.370 3.591 3.960 0.002 0.000 0.260 43 G C 0.127 175.031 174.900 0.007 0.000 0.987 43 G CA 0.923 46.040 45.100 0.028 0.000 0.625 43 G HN 0.523 nan 8.290 nan 0.000 0.532 44 K N 0.805 121.203 120.400 -0.003 0.000 2.185 44 K HA 0.439 4.760 4.320 0.002 0.000 0.269 44 K C 0.450 177.050 176.600 0.000 0.000 0.987 44 K CA -0.753 55.533 56.287 -0.001 0.000 0.865 44 K CB 1.160 33.660 32.500 -0.000 0.000 1.090 44 K HN 0.083 nan 8.250 nan 0.000 0.450 45 K N 3.524 123.922 120.400 -0.003 0.000 2.473 45 K HA -0.050 4.271 4.320 0.002 0.000 0.277 45 K C -0.254 176.347 176.600 0.002 0.000 1.052 45 K CA 0.408 56.692 56.287 -0.006 0.000 1.114 45 K CB 0.143 32.636 32.500 -0.011 0.000 0.869 45 K HN 0.510 nan 8.250 nan 0.000 0.481 46 I N 7.993 128.566 120.570 0.004 0.000 2.471 46 I HA 0.088 4.259 4.170 0.002 0.000 0.286 46 I C -1.587 174.524 176.117 -0.010 0.000 1.079 46 I CA -1.826 59.480 61.300 0.011 0.000 1.398 46 I CB 0.731 38.744 38.000 0.022 0.000 1.403 46 I HN 0.488 nan 8.210 nan 0.000 0.530 47 P HA 0.166 nan 4.420 nan 0.000 0.278 47 P C -1.117 176.168 177.300 -0.026 0.000 1.258 47 P CA -0.503 62.588 63.100 -0.015 0.000 0.811 47 P CB 0.734 32.430 31.700 -0.007 0.000 1.063 48 K N -0.955 119.424 120.400 -0.035 0.000 4.854 48 K HA -0.057 4.263 4.320 0.002 0.000 0.338 48 K C -1.029 175.522 176.600 -0.083 0.000 1.013 48 K CA 0.370 56.627 56.287 -0.050 0.000 1.072 48 K CB -2.456 30.022 32.500 -0.038 0.000 1.642 48 K HN 0.302 nan 8.250 nan 0.000 0.426 49 V N 3.017 122.872 119.914 -0.097 0.000 2.376 49 V HA 0.130 4.250 4.120 0.002 0.000 0.287 49 V C 0.588 176.574 176.094 -0.180 0.000 1.015 49 V CA -0.820 61.391 62.300 -0.148 0.000 0.834 49 V CB 1.768 33.524 31.823 -0.111 0.000 1.001 49 V HN 0.275 nan 8.190 nan 0.000 0.428 50 E N 3.967 123.966 120.200 -0.334 0.000 2.414 50 E HA 0.205 4.556 4.350 0.002 0.000 0.263 50 E C -0.468 176.046 176.600 -0.144 0.000 1.000 50 E CA 0.043 56.248 56.400 -0.325 0.000 0.914 50 E CB 1.147 30.382 29.700 -0.775 0.000 0.948 50 E HN 0.514 nan 8.360 nan 0.000 0.444 51 M N 2.185 121.783 119.600 -0.004 0.000 2.165 51 M HA 0.118 4.599 4.480 0.002 0.000 0.283 51 M C -0.397 175.958 176.300 0.093 0.000 0.978 51 M CA -0.326 55.005 55.300 0.052 0.000 0.948 51 M CB 1.497 34.106 32.600 0.015 0.000 1.599 51 M HN 0.430 nan 8.290 nan 0.000 0.450 52 S N 2.401 118.180 115.700 0.132 0.000 2.606 52 S HA 0.399 4.870 4.470 0.002 0.000 0.257 52 S C -0.169 174.477 174.600 0.077 0.000 1.327 52 S CA -0.564 57.704 58.200 0.113 0.000 0.984 52 S CB 0.409 63.689 63.200 0.134 0.000 0.941 52 S HN 0.689 nan 8.310 nan 0.000 0.576 53 D N 0.693 121.126 120.400 0.056 0.000 2.344 53 D HA 0.109 4.750 4.640 0.002 0.000 0.244 53 D C 0.292 176.601 176.300 0.015 0.000 1.134 53 D CA -0.228 53.793 54.000 0.036 0.000 0.930 53 D CB 0.448 41.266 40.800 0.029 0.000 1.175 53 D HN 0.713 nan 8.370 nan 0.000 0.437 54 M N 1.177 120.793 119.600 0.026 0.000 2.290 54 M HA -0.032 4.449 4.480 0.002 0.000 0.356 54 M C -0.687 175.618 176.300 0.009 0.000 1.448 54 M CA 0.982 56.306 55.300 0.040 0.000 0.993 54 M CB 0.024 32.660 32.600 0.060 0.000 1.934 54 M HN 0.084 nan 8.290 nan 0.000 0.461 55 S N 4.778 120.404 115.700 -0.123 0.000 2.569 55 S HA 0.822 5.293 4.470 0.002 0.000 0.280 55 S C -1.184 173.273 174.600 -0.239 0.000 1.111 55 S CA -0.713 57.300 58.200 -0.312 0.000 0.887 55 S CB 1.540 64.281 63.200 -0.764 0.000 1.095 55 S HN 0.658 nan 8.310 nan 0.000 0.476 56 F N -0.316 119.506 119.950 -0.213 0.000 2.611 56 F HA 0.894 5.422 4.527 0.002 0.000 0.324 56 F C -0.132 175.668 175.800 0.000 0.000 1.061 56 F CA -0.812 57.016 58.000 -0.287 0.000 0.954 56 F CB 0.784 39.306 39.000 -0.797 0.000 1.301 56 F HN 0.387 nan 8.300 nan 0.000 0.482 57 S N 0.495 116.360 115.700 0.275 0.000 2.722 57 S HA 0.312 4.783 4.470 0.002 0.000 0.292 57 S C 0.708 175.318 174.600 0.017 0.000 1.135 57 S CA -0.801 57.465 58.200 0.110 0.000 1.003 57 S CB 1.696 64.922 63.200 0.044 0.000 1.067 57 S HN 0.715 nan 8.310 nan 0.000 0.546 58 K N 0.990 121.318 120.400 -0.119 0.000 2.360 58 K HA -0.122 4.199 4.320 0.002 0.000 0.201 58 K C 0.650 177.014 176.600 -0.393 0.000 1.046 58 K CA 1.389 57.523 56.287 -0.254 0.000 0.940 58 K CB -0.105 32.276 32.500 -0.198 0.000 0.748 58 K HN 0.565 nan 8.250 nan 0.000 0.465 59 D N -2.049 118.204 120.400 -0.244 0.000 2.395 59 D HA -0.057 4.584 4.640 0.002 0.000 0.226 59 D C -0.331 175.901 176.300 -0.113 0.000 1.146 59 D CA -0.366 53.489 54.000 -0.243 0.000 0.830 59 D CB -0.534 40.210 40.800 -0.094 0.000 0.958 59 D HN 0.366 nan 8.370 nan 0.000 0.501 60 W N -1.184 120.086 121.300 -0.050 0.000 1.628 60 W HA -0.287 4.374 4.660 0.001 0.000 0.245 60 W C 0.601 176.861 176.519 -0.432 0.000 0.995 60 W CA 0.233 57.399 57.345 -0.298 0.000 0.424 60 W CB -1.927 27.350 29.460 -0.304 0.000 2.004 60 W HN 0.053 nan 8.180 nan 0.000 1.271 61 S N 0.256 115.926 115.700 -0.049 0.000 2.585 61 S HA 0.528 4.999 4.470 0.002 0.000 0.273 61 S C -0.175 174.251 174.600 -0.290 0.000 1.339 61 S CA -0.359 57.775 58.200 -0.111 0.000 1.028 61 S CB 0.329 63.510 63.200 -0.031 0.000 0.906 61 S HN 0.064 nan 8.310 nan 0.000 0.528 62 F N 2.969 122.758 119.950 -0.269 0.000 2.432 62 F HA 0.597 5.125 4.527 0.001 0.000 0.329 62 F C -0.021 175.314 175.800 -0.774 0.000 1.076 62 F CA -0.535 57.167 58.000 -0.497 0.000 1.018 62 F CB 1.259 39.888 39.000 -0.619 0.000 1.201 62 F HN 0.619 nan 8.300 nan 0.000 0.489 63 Y N 0.256 120.434 120.300 -0.203 0.000 2.609 63 Y HA 0.825 5.376 4.550 0.001 0.000 0.336 63 Y C -1.961 174.058 175.900 0.197 0.000 1.129 63 Y CA -1.692 56.384 58.100 -0.040 0.000 1.040 63 Y CB 1.294 39.696 38.460 -0.096 0.000 1.310 63 Y HN 0.371 nan 8.280 nan 0.000 0.460 64 I N 3.160 123.968 120.570 0.397 0.000 2.827 64 I HA 0.338 4.509 4.170 0.002 0.000 0.298 64 I C -1.688 174.680 176.117 0.417 0.000 1.235 64 I CA -0.742 60.751 61.300 0.322 0.000 1.021 64 I CB 2.318 40.469 38.000 0.251 0.000 1.259 64 I HN 0.721 nan 8.210 nan 0.000 0.427 65 L N 5.028 126.481 121.223 0.382 0.000 2.296 65 L HA 0.833 5.174 4.340 0.002 0.000 0.286 65 L C -0.303 176.700 176.870 0.221 0.000 1.023 65 L CA -0.094 54.951 54.840 0.342 0.000 0.812 65 L CB 1.323 43.536 42.059 0.257 0.000 1.223 65 L HN 0.706 nan 8.230 nan 0.000 0.421 66 A N 4.712 127.627 122.820 0.158 0.000 2.337 66 A HA 0.829 5.150 4.320 0.002 0.000 0.329 66 A C -1.179 176.459 177.584 0.091 0.000 1.146 66 A CA -0.410 51.684 52.037 0.095 0.000 0.800 66 A CB 0.647 19.652 19.000 0.009 0.000 1.220 66 A HN 0.948 nan 8.150 nan 0.000 0.472 67 H N -0.305 118.707 119.070 -0.097 0.000 3.046 67 H HA 0.805 5.361 4.556 0.001 0.000 0.361 67 H C -1.732 173.519 175.328 -0.128 0.000 1.235 67 H CA -0.359 55.597 56.048 -0.154 0.000 1.146 67 H CB 1.427 31.106 29.762 -0.139 0.000 1.859 67 H HN 0.602 nan 8.280 nan 0.000 0.548 68 T N 0.566 114.989 114.554 -0.218 0.000 2.883 68 T HA 0.254 4.605 4.350 0.002 0.000 0.301 68 T C -0.856 173.790 174.700 -0.091 0.000 1.158 68 T CA -0.625 61.355 62.100 -0.200 0.000 1.007 68 T CB 2.220 70.987 68.868 -0.169 0.000 1.186 68 T HN 0.692 nan 8.240 nan 0.000 0.499 69 E N 1.380 121.568 120.200 -0.021 0.000 2.398 69 E HA 0.512 4.863 4.350 0.002 0.000 0.263 69 E C -0.794 175.898 176.600 0.153 0.000 1.046 69 E CA 0.048 56.490 56.400 0.069 0.000 0.908 69 E CB 0.383 30.109 29.700 0.043 0.000 0.963 69 E HN 0.422 nan 8.360 nan 0.000 0.431 70 F N -0.535 119.318 119.950 -0.160 0.000 2.770 70 F HA 0.397 4.924 4.527 0.001 0.000 0.313 70 F C -1.664 174.024 175.800 -0.186 0.000 1.154 70 F CA -1.080 56.789 58.000 -0.219 0.000 0.923 70 F CB 1.055 39.758 39.000 -0.495 0.000 1.301 70 F HN 0.151 nan 8.300 nan 0.000 0.449 71 T N 4.440 118.651 114.554 -0.570 0.000 2.864 71 T HA 0.480 4.831 4.350 0.002 0.000 0.310 71 T C -2.883 171.506 174.700 -0.519 0.000 1.040 71 T CA -1.160 60.603 62.100 -0.561 0.000 0.977 71 T CB 1.274 70.028 68.868 -0.189 0.000 0.976 71 T HN 0.467 nan 8.240 nan 0.000 0.459 72 P HA 0.255 nan 4.420 nan 0.000 0.268 72 P C -0.112 177.239 177.300 0.086 0.000 1.205 72 P CA -0.108 62.919 63.100 -0.121 0.000 0.771 72 P CB 0.688 32.429 31.700 0.068 0.000 0.858 73 T N -2.256 112.441 114.554 0.239 0.000 2.831 73 T HA 0.293 4.644 4.350 0.002 0.000 0.287 73 T C 0.887 175.690 174.700 0.170 0.000 1.070 73 T CA -0.594 61.601 62.100 0.158 0.000 1.010 73 T CB 1.596 70.542 68.868 0.130 0.000 1.264 73 T HN 0.359 nan 8.240 nan 0.000 0.532 74 E N -0.198 120.066 120.200 0.107 0.000 2.216 74 E HA -0.044 4.307 4.350 0.002 0.000 0.192 74 E C 1.552 178.200 176.600 0.079 0.000 0.988 74 E CA 1.373 57.823 56.400 0.084 0.000 0.834 74 E CB 0.047 29.777 29.700 0.051 0.000 0.772 74 E HN 0.829 nan 8.360 nan 0.000 0.479 75 T N -2.307 112.294 114.554 0.077 0.000 3.010 75 T HA 0.125 4.475 4.350 0.002 0.000 0.257 75 T C 0.295 175.025 174.700 0.051 0.000 1.020 75 T CA -0.504 61.629 62.100 0.054 0.000 0.938 75 T CB 0.251 69.138 68.868 0.032 0.000 1.049 75 T HN -0.149 nan 8.240 nan 0.000 0.522 76 D N 3.729 124.176 120.400 0.079 0.000 2.308 76 D HA 0.314 4.955 4.640 0.002 0.000 0.251 76 D C 0.308 176.611 176.300 0.006 0.000 1.127 76 D CA 0.358 54.351 54.000 -0.012 0.000 0.876 76 D CB 1.741 42.531 40.800 -0.018 0.000 1.176 76 D HN 0.497 nan 8.370 nan 0.000 0.446 77 T N -0.111 114.381 114.554 -0.103 0.000 2.895 77 T HA 0.597 4.948 4.350 0.002 0.000 0.283 77 T C -0.669 173.955 174.700 -0.125 0.000 1.014 77 T CA -0.650 61.486 62.100 0.060 0.000 1.037 77 T CB 0.861 69.807 68.868 0.129 0.000 1.006 77 T HN 0.192 nan 8.240 nan 0.000 0.468 78 Y N 0.420 120.941 120.300 0.367 0.000 2.462 78 Y HA 0.729 5.280 4.550 0.001 0.000 0.346 78 Y C 0.274 176.280 175.900 0.176 0.000 0.976 78 Y CA -0.895 57.337 58.100 0.220 0.000 1.044 78 Y CB 2.455 40.984 38.460 0.115 0.000 1.230 78 Y HN 1.184 nan 8.280 nan 0.000 0.455 79 A N 0.886 123.793 122.820 0.145 0.000 2.594 79 A HA 0.710 5.031 4.320 0.002 0.000 0.291 79 A C -1.834 175.692 177.584 -0.097 0.000 1.105 79 A CA -0.726 51.261 52.037 -0.083 0.000 0.694 79 A CB 1.273 20.023 19.000 -0.417 0.000 1.291 79 A HN 0.824 nan 8.150 nan 0.000 0.410 80 c N 0.834 119.351 118.600 -0.138 0.000 2.379 80 c HA 0.840 5.411 4.570 0.002 0.000 0.323 80 c C -0.041 173.971 174.090 -0.129 0.000 1.262 80 c CA -0.405 55.859 56.329 -0.109 0.000 1.581 80 c CB 0.383 42.847 42.510 -0.076 0.000 2.221 80 c HN 0.866 nan 8.230 nan 0.000 0.497 81 R N 4.314 124.750 120.500 -0.108 0.000 2.480 81 R HA 0.785 5.125 4.340 0.002 0.000 0.306 81 R C -1.678 174.568 176.300 -0.091 0.000 0.958 81 R CA -0.364 55.676 56.100 -0.101 0.000 0.861 81 R CB 1.663 31.909 30.300 -0.090 0.000 1.171 81 R HN 0.638 nan 8.270 nan 0.000 0.445 82 V N 4.371 124.231 119.914 -0.090 0.000 2.540 82 V HA 0.423 4.543 4.120 0.002 0.000 0.302 82 V C -0.561 175.484 176.094 -0.082 0.000 1.035 82 V CA -0.901 61.334 62.300 -0.108 0.000 0.873 82 V CB 1.995 33.735 31.823 -0.138 0.000 0.992 82 V HN 0.707 nan 8.190 nan 0.000 0.428 83 K N 3.919 124.267 120.400 -0.087 0.000 2.221 83 K HA 0.651 4.972 4.320 0.002 0.000 0.258 83 K C -0.998 175.578 176.600 -0.039 0.000 0.944 83 K CA -0.731 55.524 56.287 -0.053 0.000 0.823 83 K CB 1.652 34.120 32.500 -0.053 0.000 1.113 83 K HN 0.823 nan 8.250 nan 0.000 0.431 84 H N 1.649 120.647 119.070 -0.121 0.000 3.094 84 H HA 0.046 4.602 4.556 0.001 0.000 0.346 84 H C -0.480 174.825 175.328 -0.038 0.000 1.238 84 H CA -0.396 55.578 56.048 -0.123 0.000 1.209 84 H CB 1.947 31.604 29.762 -0.175 0.000 1.911 84 H HN 0.595 nan 8.280 nan 0.000 0.540 85 D N 1.753 121.818 120.400 -0.559 0.000 2.271 85 D HA -0.155 4.486 4.640 0.002 0.000 0.207 85 D C 1.803 178.056 176.300 -0.078 0.000 0.983 85 D CA 1.880 55.724 54.000 -0.261 0.000 0.878 85 D CB 0.054 40.694 40.800 -0.267 0.000 0.920 85 D HN 0.534 nan 8.370 nan 0.000 0.479 86 S N -1.130 114.611 115.700 0.069 0.000 2.607 86 S HA 0.036 4.507 4.470 0.002 0.000 0.224 86 S C 0.782 175.455 174.600 0.122 0.000 0.969 86 S CA -0.025 58.280 58.200 0.175 0.000 0.927 86 S CB -0.089 63.308 63.200 0.329 0.000 0.772 86 S HN 0.094 nan 8.310 nan 0.000 0.533 87 M N 0.637 120.293 119.600 0.094 0.000 2.263 87 M HA 0.596 5.077 4.480 0.002 0.000 0.295 87 M C 0.964 177.284 176.300 0.034 0.000 1.028 87 M CA -0.453 54.884 55.300 0.063 0.000 0.921 87 M CB 2.115 34.752 32.600 0.063 0.000 1.601 87 M HN 0.056 nan 8.290 nan 0.000 0.440 88 A N 2.532 125.369 122.820 0.027 0.000 1.842 88 A HA -0.093 4.228 4.320 0.002 0.000 0.217 88 A C 0.622 178.214 177.584 0.014 0.000 1.206 88 A CA 1.624 53.671 52.037 0.017 0.000 0.630 88 A CB -0.304 18.706 19.000 0.018 0.000 0.839 88 A HN 0.816 nan 8.150 nan 0.000 0.447 89 E N -0.180 120.029 120.200 0.016 0.000 2.283 89 E HA 0.474 4.825 4.350 0.002 0.000 0.271 89 E C -2.503 174.102 176.600 0.008 0.000 1.031 89 E CA -2.077 54.329 56.400 0.011 0.000 0.868 89 E CB 0.353 30.061 29.700 0.014 0.000 1.094 89 E HN 0.226 nan 8.360 nan 0.000 0.401 90 P HA -0.001 nan 4.420 nan 0.000 0.268 90 P C -1.057 176.237 177.300 -0.010 0.000 1.208 90 P CA 0.052 63.145 63.100 -0.012 0.000 0.777 90 P CB 0.441 32.130 31.700 -0.019 0.000 0.875 91 K N 0.999 121.386 120.400 -0.022 0.000 2.221 91 K HA 0.496 4.817 4.320 0.002 0.000 0.258 91 K C -0.929 175.642 176.600 -0.049 0.000 0.944 91 K CA -0.399 55.877 56.287 -0.019 0.000 0.823 91 K CB 0.891 33.384 32.500 -0.011 0.000 1.113 91 K HN 0.305 nan 8.250 nan 0.000 0.431 92 T N 2.757 117.278 114.554 -0.055 0.000 2.797 92 T HA 0.408 4.759 4.350 0.002 0.000 0.279 92 T C -1.162 173.441 174.700 -0.161 0.000 0.991 92 T CA -0.603 61.404 62.100 -0.154 0.000 0.979 92 T CB 1.326 70.062 68.868 -0.220 0.000 0.943 92 T HN 0.278 nan 8.240 nan 0.000 0.444 93 V N 3.916 123.709 119.914 -0.202 0.000 2.540 93 V HA 0.432 4.553 4.120 0.002 0.000 0.302 93 V C -1.215 174.792 176.094 -0.144 0.000 1.035 93 V CA -1.005 61.246 62.300 -0.082 0.000 0.873 93 V CB 1.391 33.226 31.823 0.019 0.000 0.992 93 V HN 0.819 nan 8.190 nan 0.000 0.428 94 Y N 2.343 122.709 120.300 0.109 0.000 2.320 94 Y HA 0.332 4.883 4.550 0.002 0.000 0.334 94 Y C 0.162 176.192 175.900 0.217 0.000 1.055 94 Y CA -0.207 57.983 58.100 0.150 0.000 1.143 94 Y CB 1.016 39.538 38.460 0.102 0.000 1.193 94 Y HN 0.784 nan 8.280 nan 0.000 0.477 95 W N 5.421 126.843 121.300 0.204 0.000 2.377 95 W HA 0.053 4.715 4.660 0.003 0.000 0.341 95 W C -0.460 176.177 176.519 0.197 0.000 1.240 95 W CA 0.075 57.523 57.345 0.171 0.000 1.311 95 W CB 0.339 29.905 29.460 0.176 0.000 1.175 95 W HN 0.483 nan 8.180 nan 0.000 0.571 96 D N 5.567 125.744 120.400 -0.372 0.000 2.386 96 D HA 0.101 4.742 4.640 0.002 0.000 0.247 96 D C 1.187 177.086 176.300 -0.668 0.000 1.336 96 D CA -0.580 53.139 54.000 -0.469 0.000 0.976 96 D CB 0.747 41.473 40.800 -0.124 0.000 1.257 96 D HN 0.634 nan 8.370 nan 0.000 0.570 97 R N 1.890 121.746 120.500 -1.073 0.000 2.417 97 R HA -0.096 4.245 4.340 0.002 0.000 0.220 97 R C -0.328 175.883 176.300 -0.148 0.000 1.128 97 R CA 1.069 56.806 56.100 -0.604 0.000 1.048 97 R CB 0.082 30.047 30.300 -0.558 0.000 0.835 97 R HN 0.073 nan 8.270 nan 0.000 0.483 98 D N -0.426 119.889 120.400 -0.142 0.000 2.389 98 D HA 0.150 4.791 4.640 0.002 0.000 0.206 98 D C 0.447 176.746 176.300 -0.001 0.000 1.055 98 D CA 0.439 54.413 54.000 -0.044 0.000 0.856 98 D CB 0.328 41.098 40.800 -0.051 0.000 0.957 98 D HN 0.154 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.607 119.600 0.012 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.333 55.300 0.054 0.000 0.988 99 M CB 0.000 32.636 32.600 0.060 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411