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 1bqh_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 0.000 176.102 176.117 -0.025 0.000 1.063 1 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 1 I CB 0.000 37.920 38.000 -0.134 0.000 1.214 2 Q N 4.028 123.878 119.800 0.084 0.000 3.068 2 Q HA 0.414 4.754 4.340 -0.000 0.000 0.209 2 Q C -1.642 174.482 176.000 0.207 0.000 0.802 2 Q CA -0.506 55.428 55.803 0.219 0.000 0.848 2 Q CB 1.520 30.366 28.738 0.181 0.000 1.459 2 Q HN 0.620 nan 8.270 nan 0.000 0.455 3 K N 1.091 121.631 120.400 0.234 0.000 2.098 3 K HA 0.393 4.713 4.320 -0.000 0.000 0.257 3 K C -0.104 176.571 176.600 0.125 0.000 0.999 3 K CA -0.444 55.936 56.287 0.156 0.000 0.924 3 K CB 1.587 34.171 32.500 0.139 0.000 1.028 3 K HN 0.338 nan 8.250 nan 0.000 0.466 4 T N 2.607 117.209 114.554 0.080 0.000 2.845 4 T HA 0.284 4.634 4.350 -0.000 0.000 0.288 4 T C -2.467 172.240 174.700 0.011 0.000 0.980 4 T CA -2.369 59.752 62.100 0.034 0.000 1.071 4 T CB 0.661 69.564 68.868 0.059 0.000 0.941 4 T HN 0.230 nan 8.240 nan 0.000 0.487 5 P HA 0.061 nan 4.420 nan 0.000 0.264 5 P C -0.695 176.615 177.300 0.018 0.000 1.179 5 P CA 0.125 63.212 63.100 -0.021 0.000 0.763 5 P CB 0.337 31.945 31.700 -0.154 0.000 0.806 6 Q N 2.524 122.349 119.800 0.041 0.000 2.721 6 Q HA 0.284 4.624 4.340 -0.000 0.000 0.257 6 Q C -0.089 175.927 176.000 0.026 0.000 1.070 6 Q CA -0.736 55.087 55.803 0.033 0.000 0.910 6 Q CB 0.080 28.837 28.738 0.033 0.000 1.163 6 Q HN 0.387 nan 8.270 nan 0.000 0.501 7 I N 1.126 121.714 120.570 0.030 0.000 2.754 7 I HA 0.002 4.172 4.170 -0.000 0.000 0.285 7 I C 0.581 176.766 176.117 0.114 0.000 1.166 7 I CA 0.600 61.931 61.300 0.053 0.000 1.417 7 I CB 0.291 38.314 38.000 0.039 0.000 1.382 7 I HN 0.255 nan 8.210 nan 0.000 0.588 8 Q N 3.893 123.807 119.800 0.190 0.000 2.406 8 Q HA 0.461 4.801 4.340 -0.000 0.000 0.244 8 Q C -1.915 174.337 176.000 0.420 0.000 0.884 8 Q CA -0.397 55.579 55.803 0.289 0.000 0.813 8 Q CB 1.884 30.807 28.738 0.308 0.000 1.368 8 Q HN 0.504 nan 8.270 nan 0.000 0.439 9 V N 4.951 125.081 119.914 0.360 0.000 2.407 9 V HA 0.630 4.750 4.120 -0.000 0.000 0.278 9 V C -0.754 175.643 176.094 0.504 0.000 1.037 9 V CA -0.334 62.135 62.300 0.281 0.000 0.900 9 V CB 0.229 32.185 31.823 0.222 0.000 0.983 9 V HN 0.693 nan 8.190 nan 0.000 0.459 10 Y N 1.529 121.869 120.300 0.067 0.000 2.713 10 Y HA 0.741 5.291 4.550 -0.000 0.000 0.335 10 Y C -0.317 175.474 175.900 -0.181 0.000 1.222 10 Y CA -1.358 56.819 58.100 0.128 0.000 1.061 10 Y CB 0.956 39.512 38.460 0.160 0.000 1.314 10 Y HN 0.557 nan 8.280 nan 0.000 0.453 11 S N 0.997 116.715 115.700 0.030 0.000 2.578 11 S HA 0.451 4.921 4.470 -0.000 0.000 0.283 11 S C 0.794 175.395 174.600 0.001 0.000 1.195 11 S CA -0.490 57.641 58.200 -0.115 0.000 1.050 11 S CB 2.178 65.432 63.200 0.091 0.000 1.012 11 S HN 1.021 nan 8.310 nan 0.000 0.511 12 R N 1.073 121.480 120.500 -0.154 0.000 2.088 12 R HA -0.093 4.247 4.340 -0.000 0.000 0.232 12 R C 0.351 176.450 176.300 -0.335 0.000 1.136 12 R CA 1.510 57.419 56.100 -0.318 0.000 0.926 12 R CB -0.326 29.622 30.300 -0.587 0.000 0.837 12 R HN 0.820 nan 8.270 nan 0.000 0.429 13 H N -0.146 118.964 119.070 0.067 0.000 2.559 13 H HA 0.291 4.847 4.556 -0.000 0.000 0.343 13 H C -2.234 173.152 175.328 0.097 0.000 1.209 13 H CA -2.704 53.382 56.048 0.064 0.000 1.287 13 H CB 0.564 30.345 29.762 0.032 0.000 1.650 13 H HN 0.184 nan 8.280 nan 0.000 0.567 14 P HA -0.007 nan 4.420 nan 0.000 0.260 14 P C -2.381 175.026 177.300 0.178 0.000 1.185 14 P CA -0.740 62.465 63.100 0.174 0.000 0.763 14 P CB -0.497 31.277 31.700 0.123 0.000 0.776 15 P HA 0.076 nan 4.420 nan 0.000 0.266 15 P C -0.316 177.071 177.300 0.145 0.000 1.195 15 P CA 0.634 63.883 63.100 0.249 0.000 0.768 15 P CB 0.820 32.810 31.700 0.483 0.000 0.838 16 E N 2.174 122.421 120.200 0.079 0.000 2.334 16 E HA 0.146 4.496 4.350 -0.000 0.000 0.280 16 E C -0.840 175.766 176.600 0.010 0.000 0.899 16 E CA -0.688 55.738 56.400 0.043 0.000 0.813 16 E CB 0.693 30.406 29.700 0.021 0.000 1.318 16 E HN 0.278 nan 8.360 nan 0.000 0.399 17 N N 1.645 120.367 118.700 0.036 0.000 2.293 17 N HA 0.050 4.790 4.740 -0.000 0.000 0.253 17 N C 1.024 176.532 175.510 -0.004 0.000 1.248 17 N CA 1.910 54.976 53.050 0.026 0.000 0.845 17 N CB 0.783 39.298 38.487 0.047 0.000 1.073 17 N HN 0.878 nan 8.380 nan 0.000 0.464 18 G N 0.861 109.648 108.800 -0.020 0.000 2.184 18 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.264 18 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.264 18 G C 0.203 175.073 174.900 -0.050 0.000 0.975 18 G CA 0.583 45.667 45.100 -0.026 0.000 0.642 18 G HN 0.655 nan 8.290 nan 0.000 0.536 19 K N 1.519 121.871 120.400 -0.079 0.000 2.339 19 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 19 K C -2.375 174.131 176.600 -0.157 0.000 0.986 19 K CA -2.390 53.843 56.287 -0.090 0.000 0.866 19 K CB 1.945 34.406 32.500 -0.064 0.000 1.103 19 K HN -0.002 nan 8.250 nan 0.000 0.441 20 P HA -0.037 nan 4.420 nan 0.000 0.262 20 P C -1.132 176.088 177.300 -0.133 0.000 1.199 20 P CA 0.148 63.158 63.100 -0.150 0.000 0.763 20 P CB 0.622 32.279 31.700 -0.071 0.000 0.790 21 N N 2.903 121.468 118.700 -0.225 0.000 3.038 21 N HA 0.508 5.248 4.740 -0.000 0.000 0.307 21 N C -1.168 174.457 175.510 0.191 0.000 1.441 21 N CA -0.803 52.228 53.050 -0.032 0.000 0.772 21 N CB 1.740 40.154 38.487 -0.120 0.000 1.651 21 N HN 0.199 nan 8.380 nan 0.000 0.593 22 I N 2.151 122.871 120.570 0.249 0.000 2.447 22 I HA 0.265 4.435 4.170 -0.000 0.000 0.287 22 I C -0.689 175.356 176.117 -0.119 0.000 1.023 22 I CA -0.797 60.587 61.300 0.140 0.000 1.083 22 I CB 2.035 40.045 38.000 0.018 0.000 1.245 22 I HN 0.312 nan 8.210 nan 0.000 0.434 23 L N 7.983 128.905 121.223 -0.501 0.000 2.281 23 L HA 0.395 4.734 4.340 -0.000 0.000 0.285 23 L C -0.280 176.254 176.870 -0.561 0.000 1.074 23 L CA 0.145 54.419 54.840 -0.944 0.000 0.817 23 L CB 0.266 41.397 42.059 -1.547 0.000 1.168 23 L HN 0.477 nan 8.230 nan 0.000 0.434 24 N N 3.596 121.891 118.700 -0.674 0.000 2.443 24 N HA 0.318 5.058 4.740 -0.000 0.000 0.295 24 N C -1.197 173.975 175.510 -0.563 0.000 1.076 24 N CA -0.325 52.367 53.050 -0.598 0.000 0.919 24 N CB 1.817 39.778 38.487 -0.877 0.000 1.176 24 N HN 0.573 nan 8.380 nan 0.000 0.487 25 c N 3.990 122.463 118.600 -0.212 0.000 2.335 25 c HA 0.344 4.913 4.570 -0.000 0.000 0.318 25 c C -0.856 173.323 174.090 0.149 0.000 1.150 25 c CA -0.766 55.538 56.329 -0.043 0.000 1.466 25 c CB -1.553 40.927 42.510 -0.050 0.000 2.024 25 c HN 0.640 nan 8.230 nan 0.000 0.429 26 Y N 5.998 126.380 120.300 0.137 0.000 2.518 26 Y HA 0.560 5.110 4.550 -0.000 0.000 0.344 26 Y C -0.220 175.796 175.900 0.193 0.000 0.982 26 Y CA -0.344 57.887 58.100 0.218 0.000 1.234 26 Y CB 0.784 39.461 38.460 0.361 0.000 1.114 26 Y HN 0.535 nan 8.280 nan 0.000 0.515 27 V N 6.668 126.554 119.914 -0.046 0.000 2.407 27 V HA 0.543 4.663 4.120 -0.000 0.000 0.278 27 V C 0.176 176.258 176.094 -0.020 0.000 1.037 27 V CA -0.227 62.030 62.300 -0.072 0.000 0.900 27 V CB 1.096 32.848 31.823 -0.117 0.000 0.983 27 V HN 0.860 nan 8.190 nan 0.000 0.459 28 T N 1.129 115.688 114.554 0.008 0.000 2.804 28 T HA 0.584 4.934 4.350 -0.000 0.000 0.290 28 T C -0.181 174.640 174.700 0.203 0.000 1.099 28 T CA -0.735 61.413 62.100 0.082 0.000 1.011 28 T CB 1.430 70.191 68.868 -0.178 0.000 1.291 28 T HN 0.359 nan 8.240 nan 0.000 0.523 29 Q N -0.041 119.814 119.800 0.093 0.000 2.451 29 Q HA -0.124 4.215 4.340 -0.000 0.000 0.305 29 Q C -0.906 175.180 176.000 0.143 0.000 1.345 29 Q CA 0.840 56.690 55.803 0.078 0.000 0.854 29 Q CB -2.285 26.490 28.738 0.063 0.000 1.162 29 Q HN 0.661 nan 8.270 nan 0.000 0.440 30 F N -2.252 117.728 119.950 0.051 0.000 2.551 30 F HA 0.879 5.406 4.527 -0.000 0.000 0.316 30 F C -0.467 175.457 175.800 0.206 0.000 1.089 30 F CA -1.044 56.921 58.000 -0.057 0.000 0.915 30 F CB 1.839 40.638 39.000 -0.334 0.000 1.186 30 F HN 0.045 nan 8.300 nan 0.000 0.456 31 H N 2.074 121.334 119.070 0.317 0.000 3.029 31 H HA 0.438 4.994 4.556 -0.000 0.000 0.358 31 H C -3.077 172.600 175.328 0.582 0.000 1.129 31 H CA -1.798 54.505 56.048 0.427 0.000 1.230 31 H CB 3.325 33.246 29.762 0.265 0.000 1.827 31 H HN 0.426 nan 8.280 nan 0.000 0.530 32 P HA 0.136 nan 4.420 nan 0.000 0.286 32 P C -2.029 175.256 177.300 -0.024 0.000 1.293 32 P CA -1.149 62.046 63.100 0.159 0.000 0.770 32 P CB 0.413 32.254 31.700 0.235 0.000 1.206 33 P HA -0.135 nan 4.420 nan 0.000 0.230 33 P C -0.008 177.080 177.300 -0.354 0.000 1.158 33 P CA 1.304 63.835 63.100 -0.948 0.000 0.769 33 P CB -0.338 30.403 31.700 -1.598 0.000 0.807 34 H N 0.743 119.748 119.070 -0.110 0.000 3.160 34 H HA 0.268 4.824 4.556 -0.000 0.000 0.257 34 H C 0.402 175.700 175.328 -0.049 0.000 1.140 34 H CA 0.199 56.189 56.048 -0.096 0.000 1.492 34 H CB 0.133 29.811 29.762 -0.139 0.000 1.529 34 H HN 0.208 nan 8.280 nan 0.000 0.490 35 I N 2.424 123.020 120.570 0.044 0.000 2.934 35 I HA 0.217 4.387 4.170 -0.000 0.000 0.306 35 I C -0.826 175.253 176.117 -0.063 0.000 1.110 35 I CA -1.017 60.266 61.300 -0.028 0.000 1.019 35 I CB 2.785 40.597 38.000 -0.313 0.000 1.227 35 I HN 0.371 nan 8.210 nan 0.000 0.434 36 E N 6.741 126.897 120.200 -0.073 0.000 2.220 36 E HA 0.494 4.844 4.350 -0.000 0.000 0.256 36 E C -1.847 174.705 176.600 -0.080 0.000 0.881 36 E CA -0.277 56.085 56.400 -0.063 0.000 0.766 36 E CB 1.034 30.709 29.700 -0.042 0.000 1.187 36 E HN 0.450 nan 8.360 nan 0.000 0.419 37 I N 3.894 124.415 120.570 -0.083 0.000 2.404 37 I HA 0.387 4.557 4.170 -0.000 0.000 0.293 37 I C -0.070 176.007 176.117 -0.067 0.000 0.992 37 I CA -0.743 60.508 61.300 -0.082 0.000 1.149 37 I CB 1.733 39.680 38.000 -0.088 0.000 1.315 37 I HN 0.450 nan 8.210 nan 0.000 0.446 38 Q N 6.439 126.199 119.800 -0.066 0.000 2.372 38 Q HA 0.628 4.968 4.340 -0.000 0.000 0.273 38 Q C -1.328 174.630 176.000 -0.070 0.000 1.078 38 Q CA -0.826 54.939 55.803 -0.062 0.000 0.806 38 Q CB 3.499 32.205 28.738 -0.054 0.000 1.332 38 Q HN 0.553 nan 8.270 nan 0.000 0.435 39 M N 3.477 123.036 119.600 -0.068 0.000 2.190 39 M HA 0.455 4.935 4.480 -0.000 0.000 0.312 39 M C -1.377 174.892 176.300 -0.051 0.000 0.990 39 M CA -0.715 54.543 55.300 -0.070 0.000 0.927 39 M CB 1.177 33.728 32.600 -0.081 0.000 1.571 39 M HN 0.331 nan 8.290 nan 0.000 0.427 40 L N 3.195 124.380 121.223 -0.063 0.000 2.334 40 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 40 L C -0.160 176.666 176.870 -0.074 0.000 1.014 40 L CA -0.459 54.342 54.840 -0.065 0.000 0.815 40 L CB 1.560 43.564 42.059 -0.091 0.000 1.268 40 L HN 0.566 nan 8.230 nan 0.000 0.428 41 K N 3.096 123.433 120.400 -0.105 0.000 2.404 41 K HA 0.332 4.652 4.320 -0.000 0.000 0.257 41 K C -0.664 175.805 176.600 -0.219 0.000 1.026 41 K CA -0.349 55.762 56.287 -0.294 0.000 0.951 41 K CB 0.278 32.642 32.500 -0.225 0.000 1.203 41 K HN 0.681 nan 8.250 nan 0.000 0.446 42 N N 3.296 121.876 118.700 -0.199 0.000 2.780 42 N HA -0.159 4.581 4.740 -0.000 0.000 0.247 42 N C 0.471 175.963 175.510 -0.031 0.000 1.076 42 N CA 1.288 54.290 53.050 -0.080 0.000 0.688 42 N CB -1.546 36.889 38.487 -0.086 0.000 0.957 42 N HN 1.073 nan 8.380 nan 0.000 0.551 43 G N -1.022 107.766 108.800 -0.021 0.000 2.196 43 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.268 43 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.268 43 G C 0.086 174.972 174.900 -0.024 0.000 0.975 43 G CA 1.164 46.260 45.100 -0.007 0.000 0.648 43 G HN 0.673 nan 8.290 nan 0.000 0.538 44 K N 0.285 120.662 120.400 -0.039 0.000 2.221 44 K HA 0.524 4.844 4.320 -0.000 0.000 0.258 44 K C 0.487 177.066 176.600 -0.035 0.000 0.944 44 K CA -0.902 55.366 56.287 -0.031 0.000 0.823 44 K CB 0.954 33.438 32.500 -0.026 0.000 1.113 44 K HN 0.170 nan 8.250 nan 0.000 0.431 45 K N 4.054 124.437 120.400 -0.028 0.000 2.436 45 K HA 0.071 4.391 4.320 -0.000 0.000 0.275 45 K C -0.326 176.262 176.600 -0.020 0.000 0.999 45 K CA -0.128 56.142 56.287 -0.029 0.000 0.980 45 K CB 0.452 32.935 32.500 -0.028 0.000 0.919 45 K HN 0.384 nan 8.250 nan 0.000 0.484 46 I N 7.411 127.969 120.570 -0.019 0.000 2.342 46 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 46 I C -1.407 174.698 176.117 -0.020 0.000 1.010 46 I CA -2.504 58.792 61.300 -0.007 0.000 1.308 46 I CB 0.891 38.891 38.000 0.000 0.000 1.400 46 I HN 0.749 nan 8.210 nan 0.000 0.488 47 P HA -0.120 nan 4.420 nan 0.000 0.210 47 P C 0.570 177.851 177.300 -0.031 0.000 1.192 47 P CA 0.770 63.858 63.100 -0.020 0.000 0.913 47 P CB 0.311 32.004 31.700 -0.011 0.000 0.774 48 K N 1.167 121.551 120.400 -0.027 0.000 2.054 48 K HA 0.226 4.546 4.320 -0.000 0.000 0.242 48 K C -0.951 175.604 176.600 -0.075 0.000 1.157 48 K CA -0.049 56.213 56.287 -0.042 0.000 1.079 48 K CB -0.688 31.796 32.500 -0.026 0.000 1.331 48 K HN -0.101 nan 8.250 nan 0.000 0.317 49 V N 3.644 123.501 119.914 -0.095 0.000 2.350 49 V HA 0.156 4.276 4.120 -0.000 0.000 0.285 49 V C -0.399 175.583 176.094 -0.188 0.000 1.014 49 V CA -0.906 61.307 62.300 -0.145 0.000 0.831 49 V CB 1.439 33.196 31.823 -0.112 0.000 1.000 49 V HN 0.556 nan 8.190 nan 0.000 0.433 50 E N 4.490 124.489 120.200 -0.334 0.000 2.313 50 E HA 0.480 4.830 4.350 -0.000 0.000 0.276 50 E C -0.416 176.029 176.600 -0.259 0.000 1.031 50 E CA -0.094 56.099 56.400 -0.345 0.000 0.857 50 E CB 0.884 30.247 29.700 -0.563 0.000 1.040 50 E HN 0.407 nan 8.360 nan 0.000 0.408 51 M N 2.317 121.852 119.600 -0.108 0.000 2.134 51 M HA 0.226 4.706 4.480 -0.000 0.000 0.310 51 M C -0.300 176.018 176.300 0.029 0.000 0.966 51 M CA -0.702 54.582 55.300 -0.027 0.000 0.922 51 M CB 1.288 33.873 32.600 -0.025 0.000 1.537 51 M HN 0.573 nan 8.290 nan 0.000 0.424 52 S N 1.958 117.710 115.700 0.087 0.000 2.589 52 S HA 0.208 4.678 4.470 -0.000 0.000 0.265 52 S C 0.014 174.655 174.600 0.067 0.000 1.342 52 S CA -0.463 57.796 58.200 0.100 0.000 1.005 52 S CB 0.751 64.035 63.200 0.140 0.000 0.909 52 S HN 0.631 nan 8.310 nan 0.000 0.555 53 D N 1.413 121.845 120.400 0.054 0.000 2.425 53 D HA 0.055 4.695 4.640 -0.000 0.000 0.247 53 D C 0.199 176.510 176.300 0.019 0.000 1.147 53 D CA 0.371 54.391 54.000 0.032 0.000 0.879 53 D CB 0.578 41.394 40.800 0.027 0.000 1.179 53 D HN 0.611 nan 8.370 nan 0.000 0.456 54 M N 2.053 121.663 119.600 0.017 0.000 2.240 54 M HA 0.121 4.601 4.480 -0.000 0.000 0.333 54 M C -0.302 175.978 176.300 -0.034 0.000 1.110 54 M CA 0.384 55.687 55.300 0.005 0.000 1.173 54 M CB 0.567 33.193 32.600 0.043 0.000 1.458 54 M HN 0.438 nan 8.290 nan 0.000 0.458 55 S N 2.619 118.214 115.700 -0.175 0.000 2.727 55 S HA 0.822 5.292 4.470 -0.000 0.000 0.278 55 S C -1.128 173.332 174.600 -0.233 0.000 1.186 55 S CA -0.990 57.086 58.200 -0.208 0.000 0.836 55 S CB 1.449 64.413 63.200 -0.393 0.000 1.186 55 S HN 0.855 nan 8.310 nan 0.000 0.499 56 F N -0.595 119.207 119.950 -0.246 0.000 2.662 56 F HA 0.899 5.426 4.527 -0.000 0.000 0.312 56 F C -0.346 175.514 175.800 0.099 0.000 1.113 56 F CA -0.749 57.151 58.000 -0.165 0.000 0.951 56 F CB 0.999 39.557 39.000 -0.735 0.000 1.344 56 F HN 0.855 nan 8.300 nan 0.000 0.462 57 S N 0.248 116.068 115.700 0.200 0.000 2.730 57 S HA 0.327 4.797 4.470 -0.000 0.000 0.284 57 S C 0.777 175.287 174.600 -0.150 0.000 1.153 57 S CA -0.488 57.695 58.200 -0.030 0.000 0.995 57 S CB 1.551 64.705 63.200 -0.076 0.000 1.058 57 S HN 0.994 nan 8.310 nan 0.000 0.552 58 K N 0.610 120.847 120.400 -0.272 0.000 2.360 58 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 58 K C 0.573 176.748 176.600 -0.709 0.000 1.046 58 K CA 1.691 57.699 56.287 -0.465 0.000 0.940 58 K CB -0.437 31.864 32.500 -0.332 0.000 0.748 58 K HN 0.774 nan 8.250 nan 0.000 0.465 59 D N -1.642 118.496 120.400 -0.437 0.000 2.336 59 D HA -0.083 4.557 4.640 -0.000 0.000 0.228 59 D C -0.211 175.954 176.300 -0.225 0.000 1.120 59 D CA -0.113 53.654 54.000 -0.389 0.000 0.839 59 D CB -0.506 40.208 40.800 -0.143 0.000 0.932 59 D HN 0.432 nan 8.370 nan 0.000 0.509 60 W N 0.894 122.231 121.300 0.063 0.000 2.076 60 W HA -0.304 4.356 4.660 -0.000 0.000 0.252 60 W C 0.534 176.959 176.519 -0.157 0.000 1.003 60 W CA 0.512 57.834 57.345 -0.039 0.000 0.468 60 W CB -2.338 27.080 29.460 -0.069 0.000 2.014 60 W HN 0.135 nan 8.180 nan 0.000 1.377 61 S N 0.644 116.396 115.700 0.087 0.000 2.580 61 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 61 S C -0.278 174.189 174.600 -0.221 0.000 1.329 61 S CA -0.741 57.465 58.200 0.009 0.000 1.036 61 S CB 0.992 64.218 63.200 0.044 0.000 0.919 61 S HN 0.061 nan 8.310 nan 0.000 0.515 62 F N 1.123 120.826 119.950 -0.410 0.000 2.370 62 F HA 0.578 5.105 4.527 -0.000 0.000 0.319 62 F C 0.086 175.528 175.800 -0.596 0.000 1.129 62 F CA -0.600 57.054 58.000 -0.576 0.000 1.109 62 F CB 0.914 39.353 39.000 -0.934 0.000 1.262 62 F HN 0.765 nan 8.300 nan 0.000 0.534 63 Y N 0.888 121.154 120.300 -0.057 0.000 2.442 63 Y HA 0.727 5.276 4.550 -0.000 0.000 0.330 63 Y C -1.737 174.334 175.900 0.284 0.000 1.100 63 Y CA -1.511 56.661 58.100 0.120 0.000 1.034 63 Y CB 0.812 39.292 38.460 0.034 0.000 1.285 63 Y HN 0.645 nan 8.280 nan 0.000 0.440 64 I N 4.527 125.328 120.570 0.385 0.000 2.994 64 I HA 0.642 4.812 4.170 -0.000 0.000 0.306 64 I C -2.101 174.232 176.117 0.359 0.000 1.195 64 I CA -1.516 59.959 61.300 0.292 0.000 1.001 64 I CB 2.459 40.598 38.000 0.232 0.000 1.244 64 I HN 0.805 nan 8.210 nan 0.000 0.437 65 L N 6.022 127.436 121.223 0.319 0.000 2.343 65 L HA 0.790 5.130 4.340 -0.000 0.000 0.278 65 L C -0.685 176.308 176.870 0.204 0.000 0.996 65 L CA -0.074 54.959 54.840 0.321 0.000 0.831 65 L CB 1.271 43.507 42.059 0.295 0.000 1.232 65 L HN 0.636 nan 8.230 nan 0.000 0.413 66 A N 4.725 127.626 122.820 0.136 0.000 2.325 66 A HA 0.853 5.173 4.320 -0.000 0.000 0.333 66 A C -1.037 176.576 177.584 0.048 0.000 1.155 66 A CA -0.298 51.766 52.037 0.045 0.000 0.814 66 A CB 0.563 19.552 19.000 -0.018 0.000 1.206 66 A HN 0.948 nan 8.150 nan 0.000 0.482 67 H N -0.617 118.392 119.070 -0.103 0.000 3.068 67 H HA 0.747 5.303 4.556 -0.000 0.000 0.342 67 H C -1.792 173.458 175.328 -0.130 0.000 1.284 67 H CA -0.029 55.921 56.048 -0.164 0.000 1.181 67 H CB 1.291 30.950 29.762 -0.172 0.000 1.898 67 H HN 0.763 nan 8.280 nan 0.000 0.540 68 T N 0.825 115.310 114.554 -0.115 0.000 2.932 68 T HA 0.247 4.597 4.350 -0.000 0.000 0.318 68 T C -1.023 173.673 174.700 -0.007 0.000 1.265 68 T CA -0.640 61.401 62.100 -0.098 0.000 1.036 68 T CB 1.742 70.548 68.868 -0.103 0.000 1.209 68 T HN 0.687 nan 8.240 nan 0.000 0.484 69 E N 1.937 122.172 120.200 0.058 0.000 2.418 69 E HA 0.469 4.819 4.350 -0.000 0.000 0.261 69 E C -0.601 176.128 176.600 0.214 0.000 1.070 69 E CA 0.102 56.578 56.400 0.127 0.000 0.931 69 E CB 0.387 30.138 29.700 0.085 0.000 0.954 69 E HN 0.479 nan 8.360 nan 0.000 0.439 70 F N -1.922 117.961 119.950 -0.111 0.000 2.725 70 F HA 0.343 4.870 4.527 -0.000 0.000 0.309 70 F C -1.497 174.230 175.800 -0.122 0.000 1.132 70 F CA -1.062 56.855 58.000 -0.137 0.000 0.957 70 F CB 1.046 39.833 39.000 -0.356 0.000 1.286 70 F HN 0.111 nan 8.300 nan 0.000 0.440 71 T N 4.785 119.145 114.554 -0.324 0.000 2.893 71 T HA 0.468 4.818 4.350 -0.000 0.000 0.324 71 T C -2.814 171.692 174.700 -0.324 0.000 1.082 71 T CA -1.154 60.718 62.100 -0.380 0.000 0.983 71 T CB 1.100 69.902 68.868 -0.110 0.000 1.005 71 T HN 0.476 nan 8.240 nan 0.000 0.475 72 P HA 0.261 nan 4.420 nan 0.000 0.271 72 P C 0.018 177.369 177.300 0.086 0.000 1.216 72 P CA -0.139 62.894 63.100 -0.111 0.000 0.776 72 P CB 0.965 32.606 31.700 -0.098 0.000 0.881 73 T N -1.347 113.347 114.554 0.233 0.000 2.598 73 T HA 0.352 4.702 4.350 -0.000 0.000 0.254 73 T C 0.853 175.660 174.700 0.177 0.000 0.889 73 T CA -0.481 61.716 62.100 0.163 0.000 1.091 73 T CB 0.913 69.869 68.868 0.147 0.000 1.437 73 T HN 0.451 nan 8.240 nan 0.000 0.542 74 E N -0.453 119.824 120.200 0.127 0.000 2.511 74 E HA 0.161 4.511 4.350 -0.000 0.000 0.209 74 E C 1.245 177.905 176.600 0.100 0.000 0.986 74 E CA 0.370 56.833 56.400 0.105 0.000 0.974 74 E CB 0.143 29.883 29.700 0.066 0.000 1.030 74 E HN 0.713 nan 8.360 nan 0.000 0.490 75 T N -2.553 112.066 114.554 0.109 0.000 2.959 75 T HA 0.102 4.452 4.350 -0.000 0.000 0.254 75 T C 0.413 175.174 174.700 0.102 0.000 1.003 75 T CA -0.422 61.731 62.100 0.087 0.000 0.950 75 T CB 0.021 68.924 68.868 0.059 0.000 1.090 75 T HN -0.130 nan 8.240 nan 0.000 0.503 76 D N 3.761 124.246 120.400 0.141 0.000 2.382 76 D HA 0.312 4.952 4.640 -0.000 0.000 0.245 76 D C 0.170 176.557 176.300 0.145 0.000 1.120 76 D CA 0.619 54.675 54.000 0.093 0.000 0.890 76 D CB 1.467 42.337 40.800 0.117 0.000 1.201 76 D HN 0.507 nan 8.370 nan 0.000 0.433 77 T N -0.231 114.328 114.554 0.009 0.000 2.812 77 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 77 T C -0.676 174.019 174.700 -0.008 0.000 0.990 77 T CA -0.795 61.405 62.100 0.166 0.000 0.960 77 T CB 0.446 69.458 68.868 0.241 0.000 0.948 77 T HN 0.126 nan 8.240 nan 0.000 0.438 78 Y N 1.452 121.917 120.300 0.275 0.000 2.446 78 Y HA 0.799 5.349 4.550 -0.000 0.000 0.338 78 Y C 0.492 176.395 175.900 0.003 0.000 1.055 78 Y CA -0.745 57.424 58.100 0.115 0.000 1.101 78 Y CB 2.121 40.629 38.460 0.079 0.000 1.221 78 Y HN 1.163 nan 8.280 nan 0.000 0.460 79 A N 0.421 123.214 122.820 -0.045 0.000 2.533 79 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 79 A C -1.827 175.665 177.584 -0.153 0.000 1.228 79 A CA -0.713 51.172 52.037 -0.254 0.000 0.689 79 A CB 1.331 19.816 19.000 -0.858 0.000 1.303 79 A HN 0.789 nan 8.150 nan 0.000 0.444 80 c N 0.705 119.216 118.600 -0.148 0.000 2.571 80 c HA 0.665 5.235 4.570 -0.000 0.000 0.343 80 c C -0.187 173.852 174.090 -0.084 0.000 1.082 80 c CA -0.475 55.798 56.329 -0.093 0.000 1.339 80 c CB -0.287 42.192 42.510 -0.052 0.000 1.893 80 c HN 0.835 nan 8.230 nan 0.000 0.445 81 R N 4.336 124.786 120.500 -0.084 0.000 2.308 81 R HA 0.719 5.058 4.340 -0.000 0.000 0.305 81 R C -1.271 174.996 176.300 -0.054 0.000 1.053 81 R CA -0.116 55.947 56.100 -0.061 0.000 0.957 81 R CB 1.011 31.277 30.300 -0.056 0.000 1.022 81 R HN 0.606 nan 8.270 nan 0.000 0.461 82 V N 5.159 125.047 119.914 -0.044 0.000 2.531 82 V HA 0.301 4.421 4.120 -0.000 0.000 0.301 82 V C -0.502 175.575 176.094 -0.028 0.000 1.034 82 V CA -0.798 61.467 62.300 -0.057 0.000 0.865 82 V CB 1.829 33.602 31.823 -0.084 0.000 0.995 82 V HN 0.687 nan 8.190 nan 0.000 0.424 83 K N 3.720 124.104 120.400 -0.026 0.000 2.235 83 K HA 0.642 4.962 4.320 -0.000 0.000 0.266 83 K C -1.463 175.166 176.600 0.047 0.000 0.980 83 K CA -0.532 55.757 56.287 0.003 0.000 0.849 83 K CB 1.117 33.607 32.500 -0.016 0.000 1.098 83 K HN 0.930 nan 8.250 nan 0.000 0.445 84 H N 2.080 121.129 119.070 -0.035 0.000 3.029 84 H HA 0.137 4.693 4.556 -0.000 0.000 0.358 84 H C -0.032 175.311 175.328 0.024 0.000 1.129 84 H CA -0.483 55.560 56.048 -0.008 0.000 1.230 84 H CB 1.459 31.212 29.762 -0.014 0.000 1.827 84 H HN 0.699 nan 8.280 nan 0.000 0.530 85 D N 1.979 122.204 120.400 -0.292 0.000 2.280 85 D HA -0.192 4.448 4.640 -0.000 0.000 0.206 85 D C 1.702 178.042 176.300 0.067 0.000 0.988 85 D CA 1.766 55.700 54.000 -0.112 0.000 0.886 85 D CB 0.005 40.704 40.800 -0.169 0.000 0.914 85 D HN 0.543 nan 8.370 nan 0.000 0.473 86 S N -0.811 115.059 115.700 0.283 0.000 2.496 86 S HA 0.012 4.482 4.470 -0.000 0.000 0.224 86 S C 1.004 175.698 174.600 0.156 0.000 0.996 86 S CA -0.028 58.325 58.200 0.255 0.000 0.927 86 S CB 0.025 63.430 63.200 0.341 0.000 0.774 86 S HN 0.097 nan 8.310 nan 0.000 0.524 87 M N 1.030 120.717 119.600 0.144 0.000 2.268 87 M HA 0.581 5.061 4.480 -0.000 0.000 0.344 87 M C 1.175 177.511 176.300 0.059 0.000 1.106 87 M CA -0.362 54.991 55.300 0.089 0.000 1.010 87 M CB 1.880 34.530 32.600 0.083 0.000 1.649 87 M HN 0.151 nan 8.290 nan 0.000 0.443 88 A N 2.902 125.749 122.820 0.045 0.000 1.908 88 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 88 A C 0.549 178.148 177.584 0.025 0.000 1.181 88 A CA 1.465 53.520 52.037 0.030 0.000 0.627 88 A CB -0.084 18.932 19.000 0.026 0.000 0.818 88 A HN 0.846 nan 8.150 nan 0.000 0.445 89 E N -0.636 119.581 120.200 0.028 0.000 2.312 89 E HA 0.410 4.760 4.350 -0.000 0.000 0.267 89 E C -2.822 173.794 176.600 0.027 0.000 0.894 89 E CA -2.613 53.801 56.400 0.023 0.000 0.773 89 E CB 1.589 31.302 29.700 0.023 0.000 1.241 89 E HN 0.107 nan 8.360 nan 0.000 0.432 90 P HA -0.024 nan 4.420 nan 0.000 0.263 90 P C -0.887 176.426 177.300 0.020 0.000 1.195 90 P CA 0.141 63.250 63.100 0.016 0.000 0.762 90 P CB 0.526 32.228 31.700 0.004 0.000 0.799 91 K N 2.157 122.569 120.400 0.020 0.000 2.298 91 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 91 K C -0.370 176.241 176.600 0.018 0.000 1.032 91 K CA -0.047 56.256 56.287 0.027 0.000 0.958 91 K CB 0.422 32.938 32.500 0.027 0.000 0.978 91 K HN 0.355 nan 8.250 nan 0.000 0.472 92 T N 3.038 117.616 114.554 0.040 0.000 2.841 92 T HA 0.352 4.702 4.350 -0.000 0.000 0.285 92 T C -1.351 173.393 174.700 0.074 0.000 0.991 92 T CA -0.798 61.314 62.100 0.020 0.000 0.966 92 T CB 1.201 70.089 68.868 0.033 0.000 0.962 92 T HN 0.446 nan 8.240 nan 0.000 0.438 93 V N 2.028 121.958 119.914 0.027 0.000 2.656 93 V HA 0.751 4.870 4.120 -0.000 0.000 0.307 93 V C -1.647 174.494 176.094 0.078 0.000 1.051 93 V CA -0.937 61.438 62.300 0.125 0.000 0.893 93 V CB 1.138 33.028 31.823 0.111 0.000 0.999 93 V HN 0.738 nan 8.190 nan 0.000 0.426 94 Y N 3.377 123.740 120.300 0.105 0.000 2.320 94 Y HA 0.499 5.049 4.550 -0.000 0.000 0.324 94 Y C 0.077 176.103 175.900 0.209 0.000 1.190 94 Y CA -0.278 57.912 58.100 0.150 0.000 1.215 94 Y CB 1.243 39.769 38.460 0.109 0.000 1.221 94 Y HN 0.951 nan 8.280 nan 0.000 0.486 95 W N 4.633 126.048 121.300 0.192 0.000 2.251 95 W HA 0.163 4.823 4.660 -0.000 0.000 0.327 95 W C -0.560 176.061 176.519 0.170 0.000 1.361 95 W CA -0.502 56.931 57.345 0.145 0.000 1.234 95 W CB 0.423 29.942 29.460 0.097 0.000 1.212 95 W HN 0.398 nan 8.180 nan 0.000 0.557 96 D N 6.018 126.188 120.400 -0.384 0.000 2.461 96 D HA 0.111 4.751 4.640 -0.000 0.000 0.240 96 D C 1.409 177.228 176.300 -0.801 0.000 1.094 96 D CA -0.338 53.370 54.000 -0.487 0.000 0.868 96 D CB 0.723 41.434 40.800 -0.149 0.000 1.062 96 D HN 0.685 nan 8.370 nan 0.000 0.530 97 R N 2.599 122.379 120.500 -1.200 0.000 2.153 97 R HA -0.191 4.148 4.340 -0.000 0.000 0.252 97 R C 0.277 176.437 176.300 -0.234 0.000 1.158 97 R CA 1.803 57.394 56.100 -0.848 0.000 0.975 97 R CB 0.283 30.206 30.300 -0.629 0.000 0.871 97 R HN 0.356 nan 8.270 nan 0.000 0.450 98 D N -0.866 119.421 120.400 -0.188 0.000 2.350 98 D HA 0.063 4.703 4.640 -0.000 0.000 0.213 98 D C 0.496 176.776 176.300 -0.033 0.000 1.031 98 D CA 0.244 54.203 54.000 -0.068 0.000 0.861 98 D CB 0.317 41.079 40.800 -0.062 0.000 0.926 98 D HN 0.083 nan 8.370 nan 0.000 0.520 99 M N 0.000 119.572 119.600 -0.047 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.304 55.300 0.006 0.000 0.988 99 M CB 0.000 32.623 32.600 0.039 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411