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_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.029 176.117 -0.147 0.000 1.063 1 I CA 0.000 61.211 61.300 -0.149 0.000 1.566 1 I CB 0.000 37.930 38.000 -0.116 0.000 1.214 2 Q N 3.443 123.226 119.800 -0.028 0.000 2.235 2 Q HA 0.636 4.975 4.340 -0.002 0.000 0.256 2 Q C -0.977 175.074 176.000 0.084 0.000 0.951 2 Q CA -0.113 55.725 55.803 0.059 0.000 0.890 2 Q CB 2.643 31.430 28.738 0.082 0.000 1.279 2 Q HN 0.290 nan 8.270 nan 0.000 0.444 3 K N 0.753 121.249 120.400 0.159 0.000 2.498 3 K HA 0.357 4.676 4.320 -0.002 0.000 0.254 3 K C -0.884 175.815 176.600 0.165 0.000 0.933 3 K CA -0.565 55.807 56.287 0.142 0.000 0.806 3 K CB 2.362 34.946 32.500 0.141 0.000 1.301 3 K HN 0.421 nan 8.250 nan 0.000 0.432 4 T N 3.174 117.799 114.554 0.118 0.000 2.806 4 T HA 0.330 4.679 4.350 -0.002 0.000 0.290 4 T C -2.484 172.258 174.700 0.071 0.000 0.966 4 T CA -1.871 60.290 62.100 0.101 0.000 1.060 4 T CB 0.762 69.681 68.868 0.085 0.000 0.927 4 T HN 0.168 nan 8.240 nan 0.000 0.485 5 P HA 0.114 nan 4.420 nan 0.000 0.268 5 P C -0.872 176.447 177.300 0.032 0.000 1.208 5 P CA -0.098 63.014 63.100 0.021 0.000 0.777 5 P CB 0.381 32.010 31.700 -0.119 0.000 0.875 6 Q N 1.939 121.762 119.800 0.037 0.000 2.309 6 Q HA 0.473 4.812 4.340 -0.002 0.000 0.270 6 Q C -0.365 175.643 176.000 0.014 0.000 1.023 6 Q CA -0.314 55.505 55.803 0.026 0.000 0.758 6 Q CB 1.681 30.431 28.738 0.019 0.000 1.247 6 Q HN 0.429 nan 8.270 nan 0.000 0.455 7 I N 1.036 121.628 120.570 0.036 0.000 2.607 7 I HA 0.438 4.607 4.170 -0.002 0.000 0.305 7 I C 0.012 176.204 176.117 0.125 0.000 0.995 7 I CA -0.764 60.573 61.300 0.062 0.000 1.148 7 I CB 1.575 39.602 38.000 0.045 0.000 1.323 7 I HN 0.270 nan 8.210 nan 0.000 0.461 8 Q N 3.846 123.770 119.800 0.206 0.000 2.275 8 Q HA 0.415 4.754 4.340 -0.002 0.000 0.258 8 Q C -1.627 174.609 176.000 0.393 0.000 0.960 8 Q CA -0.543 55.456 55.803 0.327 0.000 0.801 8 Q CB 3.184 32.159 28.738 0.394 0.000 1.302 8 Q HN 0.408 nan 8.270 nan 0.000 0.433 9 V N 4.409 124.520 119.914 0.328 0.000 2.311 9 V HA 0.476 4.595 4.120 -0.002 0.000 0.275 9 V C -0.938 175.373 176.094 0.362 0.000 1.022 9 V CA -0.441 61.971 62.300 0.187 0.000 0.830 9 V CB -0.455 31.474 31.823 0.176 0.000 1.012 9 V HN 0.644 nan 8.190 nan 0.000 0.452 10 Y N 2.123 122.464 120.300 0.069 0.000 2.715 10 Y HA 0.863 5.412 4.550 -0.001 0.000 0.331 10 Y C -0.045 175.774 175.900 -0.135 0.000 1.197 10 Y CA -1.496 56.672 58.100 0.114 0.000 1.079 10 Y CB 1.342 39.882 38.460 0.134 0.000 1.298 10 Y HN 0.428 nan 8.280 nan 0.000 0.477 11 S N 0.315 116.094 115.700 0.132 0.000 2.537 11 S HA 0.438 4.907 4.470 -0.002 0.000 0.301 11 S C 0.660 175.303 174.600 0.072 0.000 1.092 11 S CA -0.624 57.569 58.200 -0.013 0.000 1.048 11 S CB 2.195 65.494 63.200 0.166 0.000 1.053 11 S HN 1.012 nan 8.310 nan 0.000 0.501 12 R N 1.297 121.736 120.500 -0.102 0.000 2.088 12 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 12 R C 0.279 176.402 176.300 -0.295 0.000 1.136 12 R CA 1.518 57.452 56.100 -0.277 0.000 0.926 12 R CB -0.349 29.608 30.300 -0.572 0.000 0.837 12 R HN 0.821 nan 8.270 nan 0.000 0.429 13 H N 0.290 119.407 119.070 0.078 0.000 2.525 13 H HA 0.303 4.857 4.556 -0.002 0.000 0.340 13 H C -2.200 173.189 175.328 0.102 0.000 1.168 13 H CA -2.882 53.208 56.048 0.069 0.000 1.247 13 H CB 0.633 30.418 29.762 0.039 0.000 1.568 13 H HN 0.200 nan 8.280 nan 0.000 0.536 14 P HA -0.053 nan 4.420 nan 0.000 0.263 14 P C -2.360 175.049 177.300 0.181 0.000 1.168 14 P CA -0.561 62.640 63.100 0.169 0.000 0.759 14 P CB -0.439 31.332 31.700 0.118 0.000 0.782 15 P HA 0.160 nan 4.420 nan 0.000 0.271 15 P C -0.510 176.874 177.300 0.141 0.000 1.218 15 P CA 0.381 63.631 63.100 0.250 0.000 0.780 15 P CB 0.790 32.727 31.700 0.395 0.000 0.901 16 E N 1.689 121.945 120.200 0.093 0.000 2.539 16 E HA 0.110 4.459 4.350 -0.002 0.000 0.332 16 E C -0.871 175.736 176.600 0.011 0.000 0.910 16 E CA -0.559 55.869 56.400 0.046 0.000 0.785 16 E CB 0.416 30.131 29.700 0.026 0.000 1.406 16 E HN 0.301 nan 8.360 nan 0.000 0.391 17 N N 2.020 120.740 118.700 0.034 0.000 2.293 17 N HA 0.045 4.784 4.740 -0.002 0.000 0.253 17 N C 1.090 176.596 175.510 -0.007 0.000 1.248 17 N CA 2.029 55.092 53.050 0.022 0.000 0.845 17 N CB 1.108 39.623 38.487 0.047 0.000 1.073 17 N HN 0.930 nan 8.380 nan 0.000 0.464 18 G N 1.236 110.021 108.800 -0.026 0.000 2.299 18 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.237 18 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.237 18 G C 0.254 175.122 174.900 -0.053 0.000 1.027 18 G CA 0.548 45.632 45.100 -0.028 0.000 0.619 18 G HN 0.668 nan 8.290 nan 0.000 0.513 19 K N 2.618 122.976 120.400 -0.070 0.000 2.201 19 K HA 0.516 4.835 4.320 -0.002 0.000 0.278 19 K C -2.186 174.332 176.600 -0.138 0.000 1.027 19 K CA -1.992 54.248 56.287 -0.078 0.000 0.909 19 K CB 1.485 33.952 32.500 -0.054 0.000 1.062 19 K HN 0.122 nan 8.250 nan 0.000 0.465 20 P HA 0.020 nan 4.420 nan 0.000 0.268 20 P C -1.158 176.075 177.300 -0.112 0.000 1.204 20 P CA -0.024 62.998 63.100 -0.130 0.000 0.768 20 P CB 0.768 32.434 31.700 -0.058 0.000 0.842 21 N N 2.147 120.750 118.700 -0.161 0.000 3.344 21 N HA 0.450 5.189 4.740 -0.002 0.000 0.296 21 N C -1.458 174.162 175.510 0.183 0.000 1.571 21 N CA -0.632 52.420 53.050 0.003 0.000 0.844 21 N CB 1.592 40.027 38.487 -0.087 0.000 1.718 21 N HN 0.213 nan 8.380 nan 0.000 0.589 22 I N 2.055 122.771 120.570 0.244 0.000 2.436 22 I HA 0.304 4.473 4.170 -0.002 0.000 0.289 22 I C -0.703 175.359 176.117 -0.092 0.000 1.010 22 I CA -0.844 60.543 61.300 0.144 0.000 1.098 22 I CB 2.109 40.118 38.000 0.016 0.000 1.266 22 I HN 0.341 nan 8.210 nan 0.000 0.434 23 L N 7.943 128.877 121.223 -0.481 0.000 2.257 23 L HA 0.441 4.780 4.340 -0.002 0.000 0.290 23 L C -0.250 176.282 176.870 -0.564 0.000 1.044 23 L CA -0.003 54.260 54.840 -0.961 0.000 0.810 23 L CB 0.280 41.377 42.059 -1.603 0.000 1.193 23 L HN 0.465 nan 8.230 nan 0.000 0.425 24 N N 3.553 121.869 118.700 -0.641 0.000 2.476 24 N HA 0.392 5.131 4.740 -0.002 0.000 0.275 24 N C -0.996 174.154 175.510 -0.599 0.000 1.190 24 N CA -0.354 52.312 53.050 -0.640 0.000 0.977 24 N CB 1.532 39.373 38.487 -1.076 0.000 1.200 24 N HN 0.642 nan 8.380 nan 0.000 0.515 25 c N 2.522 120.934 118.600 -0.312 0.000 3.296 25 c HA 0.241 4.810 4.570 -0.002 0.000 0.317 25 c C -1.228 172.921 174.090 0.098 0.000 1.040 25 c CA -0.755 55.510 56.329 -0.107 0.000 1.352 25 c CB -1.509 40.948 42.510 -0.089 0.000 1.797 25 c HN 0.636 nan 8.230 nan 0.000 0.552 26 Y N 5.023 125.374 120.300 0.084 0.000 2.556 26 Y HA 0.550 5.099 4.550 -0.002 0.000 0.352 26 Y C -0.085 175.920 175.900 0.176 0.000 1.006 26 Y CA -0.044 58.175 58.100 0.197 0.000 1.277 26 Y CB 0.686 39.364 38.460 0.362 0.000 1.136 26 Y HN 0.500 nan 8.280 nan 0.000 0.523 27 V N 6.709 126.621 119.914 -0.004 0.000 2.407 27 V HA 0.528 4.647 4.120 -0.002 0.000 0.278 27 V C 0.187 176.273 176.094 -0.014 0.000 1.037 27 V CA -0.195 62.069 62.300 -0.061 0.000 0.900 27 V CB 1.182 32.931 31.823 -0.123 0.000 0.983 27 V HN 0.853 nan 8.190 nan 0.000 0.459 28 T N 1.226 115.782 114.554 0.004 0.000 2.804 28 T HA 0.576 4.925 4.350 -0.002 0.000 0.290 28 T C -0.213 174.606 174.700 0.198 0.000 1.099 28 T CA -0.630 61.527 62.100 0.095 0.000 1.011 28 T CB 1.622 70.358 68.868 -0.220 0.000 1.291 28 T HN 0.326 nan 8.240 nan 0.000 0.523 29 Q N -0.461 119.411 119.800 0.121 0.000 2.475 29 Q HA -0.116 4.223 4.340 -0.002 0.000 0.280 29 Q C -0.712 175.374 176.000 0.144 0.000 1.234 29 Q CA 1.034 56.893 55.803 0.093 0.000 0.873 29 Q CB -2.354 26.424 28.738 0.066 0.000 1.256 29 Q HN 0.700 nan 8.270 nan 0.000 0.475 30 F N -2.086 117.894 119.950 0.050 0.000 2.508 30 F HA 0.867 5.392 4.527 -0.002 0.000 0.325 30 F C -0.268 175.647 175.800 0.193 0.000 1.090 30 F CA -1.035 56.927 58.000 -0.063 0.000 0.945 30 F CB 1.821 40.587 39.000 -0.391 0.000 1.156 30 F HN 0.046 nan 8.300 nan 0.000 0.463 31 H N 2.778 121.990 119.070 0.237 0.000 3.087 31 H HA 0.409 4.964 4.556 -0.002 0.000 0.348 31 H C -3.155 172.371 175.328 0.330 0.000 1.092 31 H CA -1.942 54.261 56.048 0.258 0.000 1.285 31 H CB 2.998 32.870 29.762 0.185 0.000 1.875 31 H HN 0.453 nan 8.280 nan 0.000 0.512 32 P HA 0.118 nan 4.420 nan 0.000 0.274 32 P C -2.085 175.013 177.300 -0.338 0.000 1.264 32 P CA -1.113 61.789 63.100 -0.328 0.000 0.795 32 P CB 0.250 31.666 31.700 -0.472 0.000 1.064 33 P HA -0.122 nan 4.420 nan 0.000 0.222 33 P C 0.121 177.337 177.300 -0.141 0.000 1.147 33 P CA 1.318 63.944 63.100 -0.789 0.000 0.790 33 P CB -0.537 30.432 31.700 -1.219 0.000 0.780 34 H N 0.758 119.826 119.070 -0.004 0.000 3.191 34 H HA 0.198 4.753 4.556 -0.002 0.000 0.261 34 H C 0.552 175.928 175.328 0.080 0.000 1.013 34 H CA 0.246 56.291 56.048 -0.004 0.000 1.457 34 H CB -0.576 29.144 29.762 -0.070 0.000 1.535 34 H HN 0.203 nan 8.280 nan 0.000 0.518 35 I N 2.317 122.949 120.570 0.104 0.000 2.802 35 I HA 0.202 4.371 4.170 -0.002 0.000 0.298 35 I C -0.845 175.242 176.117 -0.052 0.000 1.176 35 I CA -0.964 60.327 61.300 -0.015 0.000 1.025 35 I CB 2.808 40.579 38.000 -0.381 0.000 1.243 35 I HN 0.452 nan 8.210 nan 0.000 0.424 36 E N 7.214 127.378 120.200 -0.060 0.000 2.185 36 E HA 0.527 4.876 4.350 -0.002 0.000 0.261 36 E C -1.828 174.727 176.600 -0.076 0.000 0.879 36 E CA -0.341 56.026 56.400 -0.055 0.000 0.756 36 E CB 1.243 30.922 29.700 -0.035 0.000 1.152 36 E HN 0.470 nan 8.360 nan 0.000 0.416 37 I N 4.468 124.990 120.570 -0.079 0.000 2.382 37 I HA 0.290 4.459 4.170 -0.002 0.000 0.285 37 I C -0.143 175.932 176.117 -0.069 0.000 1.007 37 I CA -0.623 60.628 61.300 -0.081 0.000 1.142 37 I CB 1.566 39.513 38.000 -0.088 0.000 1.289 37 I HN 0.487 nan 8.210 nan 0.000 0.453 38 Q N 6.391 126.150 119.800 -0.068 0.000 2.301 38 Q HA 0.682 5.021 4.340 -0.002 0.000 0.267 38 Q C -0.998 174.955 176.000 -0.078 0.000 1.035 38 Q CA -0.873 54.890 55.803 -0.067 0.000 0.856 38 Q CB 3.127 31.829 28.738 -0.060 0.000 1.337 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 M N 3.343 122.897 119.600 -0.078 0.000 2.142 39 M HA 0.409 4.888 4.480 -0.002 0.000 0.299 39 M C -1.518 174.740 176.300 -0.069 0.000 0.960 39 M CA -0.754 54.496 55.300 -0.083 0.000 0.920 39 M CB 1.160 33.704 32.600 -0.093 0.000 1.541 39 M HN 0.322 nan 8.290 nan 0.000 0.429 40 L N 2.952 124.123 121.223 -0.086 0.000 2.342 40 L HA 0.625 4.964 4.340 -0.002 0.000 0.271 40 L C -0.232 176.547 176.870 -0.152 0.000 1.008 40 L CA -0.443 54.337 54.840 -0.100 0.000 0.818 40 L CB 1.537 43.528 42.059 -0.112 0.000 1.296 40 L HN 0.560 nan 8.230 nan 0.000 0.427 41 K N 2.275 122.559 120.400 -0.192 0.000 2.425 41 K HA 0.369 4.688 4.320 -0.002 0.000 0.259 41 K C -0.597 175.851 176.600 -0.253 0.000 0.978 41 K CA -0.443 55.601 56.287 -0.406 0.000 0.883 41 K CB 0.479 32.781 32.500 -0.331 0.000 1.110 41 K HN 0.645 nan 8.250 nan 0.000 0.436 42 N N 3.297 121.855 118.700 -0.236 0.000 2.740 42 N HA -0.223 4.516 4.740 -0.002 0.000 0.248 42 N C 0.558 176.038 175.510 -0.050 0.000 1.062 42 N CA 1.541 54.533 53.050 -0.096 0.000 0.704 42 N CB -1.382 37.056 38.487 -0.081 0.000 0.968 42 N HN 1.092 nan 8.380 nan 0.000 0.547 43 G N -1.061 107.710 108.800 -0.048 0.000 2.812 43 G HA2 -0.398 3.561 3.960 -0.002 0.000 0.219 43 G HA3 -0.398 3.561 3.960 -0.002 0.000 0.219 43 G C 0.126 175.000 174.900 -0.044 0.000 1.275 43 G CA 0.542 45.626 45.100 -0.027 0.000 0.769 43 G HN 0.639 nan 8.290 nan 0.000 0.527 44 K N 2.420 122.792 120.400 -0.047 0.000 2.382 44 K HA 0.340 4.659 4.320 -0.002 0.000 0.275 44 K C 1.050 177.618 176.600 -0.052 0.000 1.009 44 K CA 0.122 56.384 56.287 -0.042 0.000 0.970 44 K CB 0.312 32.792 32.500 -0.034 0.000 0.934 44 K HN 0.635 nan 8.250 nan 0.000 0.479 45 K N 3.791 124.166 120.400 -0.042 0.000 2.258 45 K HA 0.152 4.471 4.320 -0.002 0.000 0.264 45 K C -0.254 176.325 176.600 -0.036 0.000 1.007 45 K CA -0.324 55.937 56.287 -0.044 0.000 0.941 45 K CB 0.552 33.029 32.500 -0.039 0.000 0.966 45 K HN 0.403 nan 8.250 nan 0.000 0.480 46 I N 3.557 124.106 120.570 -0.034 0.000 2.440 46 I HA 0.116 4.285 4.170 -0.002 0.000 0.294 46 I C -1.105 174.996 176.117 -0.027 0.000 0.995 46 I CA -2.320 58.968 61.300 -0.020 0.000 1.306 46 I CB 1.341 39.336 38.000 -0.009 0.000 1.407 46 I HN 0.759 nan 8.210 nan 0.000 0.501 47 P HA -0.058 nan 4.420 nan 0.000 0.200 47 P C -0.193 177.086 177.300 -0.035 0.000 1.186 47 P CA 0.832 63.918 63.100 -0.024 0.000 0.896 47 P CB 0.088 31.780 31.700 -0.014 0.000 0.729 48 K N 0.693 121.073 120.400 -0.033 0.000 2.079 48 K HA 0.281 4.600 4.320 -0.002 0.000 0.255 48 K C -0.643 175.906 176.600 -0.085 0.000 1.114 48 K CA -0.062 56.195 56.287 -0.049 0.000 1.056 48 K CB -0.266 32.213 32.500 -0.035 0.000 1.176 48 K HN -0.038 nan 8.250 nan 0.000 0.353 49 V N 3.391 123.243 119.914 -0.104 0.000 2.284 49 V HA 0.085 4.204 4.120 -0.002 0.000 0.274 49 V C -0.162 175.815 176.094 -0.195 0.000 1.023 49 V CA -0.803 61.401 62.300 -0.159 0.000 0.808 49 V CB 0.970 32.720 31.823 -0.122 0.000 1.035 49 V HN 0.578 nan 8.190 nan 0.000 0.445 50 E N 3.450 123.459 120.200 -0.319 0.000 2.373 50 E HA 0.416 4.765 4.350 -0.002 0.000 0.267 50 E C -0.300 176.152 176.600 -0.246 0.000 1.032 50 E CA 0.270 56.501 56.400 -0.282 0.000 0.889 50 E CB 1.132 30.640 29.700 -0.320 0.000 0.984 50 E HN 0.607 nan 8.360 nan 0.000 0.425 51 M N 2.456 122.007 119.600 -0.081 0.000 2.197 51 M HA 0.266 4.745 4.480 -0.002 0.000 0.301 51 M C -0.717 175.618 176.300 0.058 0.000 0.987 51 M CA -0.551 54.747 55.300 -0.003 0.000 0.921 51 M CB 1.322 33.917 32.600 -0.008 0.000 1.569 51 M HN 0.600 nan 8.290 nan 0.000 0.431 52 S N 2.828 118.597 115.700 0.116 0.000 2.566 52 S HA 0.143 4.611 4.470 -0.002 0.000 0.280 52 S C -0.176 174.483 174.600 0.098 0.000 1.343 52 S CA -0.380 57.893 58.200 0.122 0.000 1.036 52 S CB 0.375 63.669 63.200 0.156 0.000 0.866 52 S HN 0.700 nan 8.310 nan 0.000 0.526 53 D N 1.173 121.622 120.400 0.080 0.000 2.368 53 D HA 0.127 4.766 4.640 -0.002 0.000 0.240 53 D C 0.221 176.562 176.300 0.069 0.000 1.169 53 D CA 0.143 54.181 54.000 0.064 0.000 0.906 53 D CB 0.377 41.207 40.800 0.049 0.000 1.187 53 D HN 0.699 nan 8.370 nan 0.000 0.435 54 M N 1.076 120.714 119.600 0.062 0.000 2.250 54 M HA 0.236 4.715 4.480 -0.002 0.000 0.344 54 M C -0.701 175.590 176.300 -0.016 0.000 1.150 54 M CA 0.104 55.441 55.300 0.060 0.000 1.147 54 M CB 0.488 33.153 32.600 0.109 0.000 1.498 54 M HN 0.427 nan 8.290 nan 0.000 0.461 55 S N 4.226 119.798 115.700 -0.215 0.000 2.563 55 S HA 0.476 4.945 4.470 -0.002 0.000 0.279 55 S C -0.850 173.266 174.600 -0.806 0.000 1.155 55 S CA -1.089 56.863 58.200 -0.413 0.000 0.928 55 S CB 0.565 63.514 63.200 -0.418 0.000 1.107 55 S HN 0.708 nan 8.310 nan 0.000 0.462 56 F N 1.565 121.214 119.950 -0.502 0.000 2.321 56 F HA 0.928 5.454 4.527 -0.002 0.000 0.318 56 F C 0.238 175.985 175.800 -0.088 0.000 1.129 56 F CA -0.594 57.093 58.000 -0.521 0.000 1.074 56 F CB 0.262 38.641 39.000 -1.035 0.000 1.432 56 F HN 0.759 nan 8.300 nan 0.000 0.502 57 S N -1.143 114.663 115.700 0.178 0.000 2.677 57 S HA 0.327 4.796 4.470 -0.002 0.000 0.304 57 S C 0.424 174.977 174.600 -0.078 0.000 1.108 57 S CA -0.927 57.300 58.200 0.045 0.000 0.944 57 S CB 1.753 64.982 63.200 0.049 0.000 1.127 57 S HN 0.837 nan 8.310 nan 0.000 0.511 58 K N 0.792 121.059 120.400 -0.222 0.000 2.293 58 K HA -0.203 4.116 4.320 -0.002 0.000 0.204 58 K C 0.826 177.030 176.600 -0.660 0.000 1.045 58 K CA 1.980 58.010 56.287 -0.429 0.000 0.933 58 K CB -0.323 32.004 32.500 -0.289 0.000 0.736 58 K HN 0.756 nan 8.250 nan 0.000 0.463 59 D N -1.935 118.231 120.400 -0.390 0.000 2.325 59 D HA -0.099 4.540 4.640 -0.002 0.000 0.225 59 D C -0.212 175.986 176.300 -0.170 0.000 1.096 59 D CA -0.059 53.752 54.000 -0.317 0.000 0.844 59 D CB -0.560 40.175 40.800 -0.108 0.000 0.925 59 D HN 0.468 nan 8.370 nan 0.000 0.513 60 W N 0.637 121.951 121.300 0.024 0.000 2.062 60 W HA -0.287 4.372 4.660 -0.001 0.000 0.257 60 W C 0.359 176.756 176.519 -0.203 0.000 1.024 60 W CA 0.413 57.682 57.345 -0.125 0.000 0.471 60 W CB -2.372 27.001 29.460 -0.145 0.000 2.039 60 W HN 0.176 nan 8.180 nan 0.000 1.321 61 S N 0.327 116.063 115.700 0.060 0.000 2.586 61 S HA 0.712 5.181 4.470 -0.002 0.000 0.274 61 S C -0.305 174.190 174.600 -0.175 0.000 1.281 61 S CA -0.825 57.373 58.200 -0.004 0.000 1.035 61 S CB 1.203 64.432 63.200 0.048 0.000 0.962 61 S HN 0.056 nan 8.310 nan 0.000 0.512 62 F N 1.165 120.900 119.950 -0.358 0.000 2.380 62 F HA 0.645 5.171 4.527 -0.002 0.000 0.321 62 F C 0.150 175.635 175.800 -0.525 0.000 1.103 62 F CA -0.557 57.091 58.000 -0.588 0.000 1.067 62 F CB 0.919 39.264 39.000 -1.090 0.000 1.265 62 F HN 0.795 nan 8.300 nan 0.000 0.517 63 Y N -0.093 120.218 120.300 0.018 0.000 2.624 63 Y HA 0.793 5.343 4.550 -0.001 0.000 0.334 63 Y C -1.665 174.458 175.900 0.373 0.000 1.155 63 Y CA -1.868 56.375 58.100 0.239 0.000 1.046 63 Y CB 1.467 39.960 38.460 0.055 0.000 1.316 63 Y HN 0.654 nan 8.280 nan 0.000 0.457 64 I N 2.515 123.408 120.570 0.538 0.000 2.771 64 I HA 0.466 4.635 4.170 -0.002 0.000 0.291 64 I C -2.318 174.046 176.117 0.413 0.000 1.527 64 I CA -0.917 60.627 61.300 0.406 0.000 1.024 64 I CB 2.016 40.189 38.000 0.288 0.000 1.388 64 I HN 0.846 nan 8.210 nan 0.000 0.447 65 L N 7.212 128.667 121.223 0.386 0.000 2.325 65 L HA 0.941 5.280 4.340 -0.002 0.000 0.278 65 L C -0.793 176.193 176.870 0.193 0.000 1.023 65 L CA -0.026 55.012 54.840 0.330 0.000 0.811 65 L CB 1.570 43.786 42.059 0.261 0.000 1.249 65 L HN 0.650 nan 8.230 nan 0.000 0.431 66 A N 4.197 127.092 122.820 0.125 0.000 2.359 66 A HA 0.741 5.060 4.320 -0.002 0.000 0.303 66 A C -1.181 176.414 177.584 0.017 0.000 1.066 66 A CA -0.546 51.522 52.037 0.051 0.000 0.730 66 A CB 0.653 19.644 19.000 -0.015 0.000 1.211 66 A HN 0.931 nan 8.150 nan 0.000 0.439 67 H N -0.127 118.876 119.070 -0.111 0.000 2.906 67 H HA 0.913 5.468 4.556 -0.001 0.000 0.337 67 H C -1.154 174.095 175.328 -0.131 0.000 1.257 67 H CA -0.462 55.485 56.048 -0.169 0.000 1.192 67 H CB 1.879 31.541 29.762 -0.166 0.000 1.912 67 H HN 0.758 nan 8.280 nan 0.000 0.573 68 T N -0.135 114.344 114.554 -0.127 0.000 3.128 68 T HA 0.166 4.515 4.350 -0.002 0.000 0.363 68 T C -1.507 173.186 174.700 -0.011 0.000 1.610 68 T CA -0.697 61.327 62.100 -0.126 0.000 1.126 68 T CB 1.165 69.957 68.868 -0.127 0.000 1.416 68 T HN 0.704 nan 8.240 nan 0.000 0.480 69 E N 2.635 122.868 120.200 0.054 0.000 2.413 69 E HA 0.500 4.849 4.350 -0.002 0.000 0.263 69 E C -0.471 176.251 176.600 0.204 0.000 1.015 69 E CA -0.035 56.441 56.400 0.125 0.000 0.916 69 E CB 0.421 30.173 29.700 0.086 0.000 0.947 69 E HN 0.454 nan 8.360 nan 0.000 0.440 70 F N -1.513 118.368 119.950 -0.116 0.000 2.693 70 F HA 0.461 4.987 4.527 -0.002 0.000 0.309 70 F C -1.394 174.321 175.800 -0.140 0.000 1.129 70 F CA -1.193 56.722 58.000 -0.142 0.000 0.948 70 F CB 1.203 39.963 39.000 -0.400 0.000 1.315 70 F HN 0.104 nan 8.300 nan 0.000 0.447 71 T N 4.075 118.393 114.554 -0.393 0.000 2.864 71 T HA 0.448 4.797 4.350 -0.002 0.000 0.310 71 T C -2.899 171.552 174.700 -0.416 0.000 1.040 71 T CA -1.179 60.639 62.100 -0.469 0.000 0.977 71 T CB 1.246 70.020 68.868 -0.157 0.000 0.976 71 T HN 0.478 nan 8.240 nan 0.000 0.459 72 P HA 0.202 nan 4.420 nan 0.000 0.265 72 P C -0.446 176.897 177.300 0.072 0.000 1.193 72 P CA 0.048 63.055 63.100 -0.154 0.000 0.765 72 P CB 0.564 32.227 31.700 -0.063 0.000 0.823 73 T N 1.060 115.752 114.554 0.230 0.000 2.887 73 T HA 0.224 4.573 4.350 -0.002 0.000 0.292 73 T C 1.021 175.834 174.700 0.188 0.000 1.087 73 T CA -0.557 61.647 62.100 0.174 0.000 1.009 73 T CB 1.526 70.501 68.868 0.178 0.000 1.203 73 T HN 0.410 nan 8.240 nan 0.000 0.518 74 E N -0.403 119.870 120.200 0.122 0.000 2.489 74 E HA 0.052 4.401 4.350 -0.002 0.000 0.193 74 E C 0.807 177.465 176.600 0.096 0.000 1.057 74 E CA 0.259 56.717 56.400 0.097 0.000 0.866 74 E CB -0.198 29.537 29.700 0.058 0.000 0.916 74 E HN 0.655 nan 8.360 nan 0.000 0.500 75 T N -2.820 111.805 114.554 0.118 0.000 3.087 75 T HA 0.126 4.475 4.350 -0.002 0.000 0.283 75 T C -0.030 174.747 174.700 0.128 0.000 0.956 75 T CA -0.564 61.596 62.100 0.101 0.000 0.894 75 T CB 0.233 69.142 68.868 0.069 0.000 1.160 75 T HN -0.126 nan 8.240 nan 0.000 0.532 76 D N 3.644 124.162 120.400 0.197 0.000 2.256 76 D HA 0.424 5.063 4.640 -0.002 0.000 0.250 76 D C 0.155 176.618 176.300 0.272 0.000 1.093 76 D CA 0.178 54.299 54.000 0.202 0.000 0.882 76 D CB 1.724 42.702 40.800 0.297 0.000 1.185 76 D HN 0.382 nan 8.370 nan 0.000 0.437 77 T N -0.233 114.389 114.554 0.112 0.000 2.867 77 T HA 0.605 4.954 4.350 -0.002 0.000 0.282 77 T C -0.567 174.124 174.700 -0.014 0.000 1.000 77 T CA -0.680 61.547 62.100 0.213 0.000 1.042 77 T CB 0.818 69.832 68.868 0.243 0.000 0.973 77 T HN 0.178 nan 8.240 nan 0.000 0.465 78 Y N 0.245 120.739 120.300 0.323 0.000 2.457 78 Y HA 0.687 5.236 4.550 -0.001 0.000 0.343 78 Y C 0.121 176.037 175.900 0.026 0.000 0.994 78 Y CA -0.827 57.361 58.100 0.146 0.000 1.031 78 Y CB 2.354 40.886 38.460 0.120 0.000 1.246 78 Y HN 1.191 nan 8.280 nan 0.000 0.449 79 A N 0.811 123.583 122.820 -0.080 0.000 2.588 79 A HA 0.753 5.072 4.320 -0.002 0.000 0.290 79 A C -1.895 175.579 177.584 -0.183 0.000 1.136 79 A CA -0.718 51.139 52.037 -0.299 0.000 0.681 79 A CB 1.378 19.792 19.000 -0.975 0.000 1.282 79 A HN 0.766 nan 8.150 nan 0.000 0.421 80 c N 0.773 119.278 118.600 -0.159 0.000 2.407 80 c HA 0.659 5.228 4.570 -0.002 0.000 0.328 80 c C 0.090 174.122 174.090 -0.096 0.000 1.137 80 c CA -0.439 55.826 56.329 -0.106 0.000 1.390 80 c CB -0.300 42.169 42.510 -0.069 0.000 1.989 80 c HN 0.789 nan 8.230 nan 0.000 0.432 81 R N 4.586 125.030 120.500 -0.094 0.000 2.248 81 R HA 0.532 4.871 4.340 -0.002 0.000 0.337 81 R C -0.859 175.407 176.300 -0.055 0.000 1.106 81 R CA -0.074 55.985 56.100 -0.068 0.000 0.959 81 R CB 0.473 30.734 30.300 -0.064 0.000 1.075 81 R HN 0.644 nan 8.270 nan 0.000 0.480 82 V N 5.070 124.956 119.914 -0.047 0.000 2.394 82 V HA 0.278 4.397 4.120 -0.002 0.000 0.282 82 V C 0.029 176.107 176.094 -0.027 0.000 1.031 82 V CA -0.556 61.710 62.300 -0.056 0.000 0.881 82 V CB 1.513 33.290 31.823 -0.077 0.000 0.982 82 V HN 0.616 nan 8.190 nan 0.000 0.451 83 K N 3.441 123.827 120.400 -0.023 0.000 2.244 83 K HA 0.642 4.961 4.320 -0.002 0.000 0.260 83 K C -1.343 175.296 176.600 0.065 0.000 0.951 83 K CA -0.649 55.646 56.287 0.013 0.000 0.826 83 K CB 1.189 33.686 32.500 -0.006 0.000 1.108 83 K HN 0.920 nan 8.250 nan 0.000 0.433 84 H N 1.697 120.748 119.070 -0.031 0.000 3.038 84 H HA 0.162 4.717 4.556 -0.001 0.000 0.362 84 H C -0.076 175.272 175.328 0.033 0.000 1.167 84 H CA -0.513 55.532 56.048 -0.006 0.000 1.197 84 H CB 1.546 31.296 29.762 -0.020 0.000 1.840 84 H HN 0.701 nan 8.280 nan 0.000 0.540 85 D N 1.746 121.854 120.400 -0.486 0.000 2.203 85 D HA -0.178 4.461 4.640 -0.002 0.000 0.199 85 D C 1.505 177.764 176.300 -0.068 0.000 0.997 85 D CA 1.904 55.755 54.000 -0.249 0.000 0.863 85 D CB -0.151 40.500 40.800 -0.249 0.000 0.928 85 D HN 0.514 nan 8.370 nan 0.000 0.458 86 S N -0.823 114.920 115.700 0.073 0.000 2.650 86 S HA 0.088 4.557 4.470 -0.002 0.000 0.219 86 S C 0.858 175.555 174.600 0.160 0.000 0.960 86 S CA -0.171 58.142 58.200 0.187 0.000 0.925 86 S CB -0.145 63.245 63.200 0.316 0.000 0.775 86 S HN 0.094 nan 8.310 nan 0.000 0.525 87 M N 1.373 121.055 119.600 0.138 0.000 2.125 87 M HA 0.489 4.968 4.480 -0.002 0.000 0.321 87 M C 1.113 177.449 176.300 0.059 0.000 0.983 87 M CA -0.467 54.893 55.300 0.100 0.000 0.934 87 M CB 1.833 34.500 32.600 0.111 0.000 1.542 87 M HN 0.233 nan 8.290 nan 0.000 0.424 88 A N 3.073 125.922 122.820 0.048 0.000 1.948 88 A HA -0.073 4.246 4.320 -0.002 0.000 0.220 88 A C 0.612 178.212 177.584 0.028 0.000 1.177 88 A CA 1.509 53.566 52.037 0.033 0.000 0.636 88 A CB 0.015 19.034 19.000 0.030 0.000 0.815 88 A HN 0.764 nan 8.150 nan 0.000 0.449 89 E N -0.297 119.923 120.200 0.033 0.000 2.272 89 E HA 0.341 4.690 4.350 -0.002 0.000 0.269 89 E C -2.970 173.650 176.600 0.032 0.000 0.877 89 E CA -2.426 53.990 56.400 0.028 0.000 0.755 89 E CB 1.210 30.927 29.700 0.028 0.000 1.192 89 E HN 0.092 nan 8.360 nan 0.000 0.422 90 P HA -0.014 nan 4.420 nan 0.000 0.258 90 P C -0.227 177.086 177.300 0.023 0.000 1.214 90 P CA 0.141 63.254 63.100 0.021 0.000 0.872 90 P CB 0.132 31.837 31.700 0.009 0.000 0.890 91 K N 2.798 123.215 120.400 0.028 0.000 2.447 91 K HA 0.126 4.445 4.320 -0.002 0.000 0.281 91 K C -0.336 176.277 176.600 0.021 0.000 1.031 91 K CA 0.213 56.519 56.287 0.033 0.000 1.019 91 K CB 0.081 32.603 32.500 0.036 0.000 0.918 91 K HN 0.276 nan 8.250 nan 0.000 0.476 92 T N 4.197 118.773 114.554 0.036 0.000 2.821 92 T HA 0.159 4.508 4.350 -0.002 0.000 0.307 92 T C -0.940 173.790 174.700 0.050 0.000 1.034 92 T CA -0.647 61.457 62.100 0.007 0.000 0.953 92 T CB 0.945 69.820 68.868 0.011 0.000 0.968 92 T HN 0.437 nan 8.240 nan 0.000 0.462 93 V N 5.381 125.305 119.914 0.018 0.000 2.481 93 V HA 0.591 4.710 4.120 -0.002 0.000 0.286 93 V C -1.256 174.869 176.094 0.051 0.000 1.042 93 V CA -0.547 61.810 62.300 0.095 0.000 0.928 93 V CB 0.590 32.467 31.823 0.090 0.000 0.986 93 V HN 0.747 nan 8.190 nan 0.000 0.462 94 Y N 4.708 125.071 120.300 0.104 0.000 2.376 94 Y HA 0.402 4.951 4.550 -0.002 0.000 0.325 94 Y C -0.103 175.927 175.900 0.217 0.000 1.199 94 Y CA -0.011 58.178 58.100 0.150 0.000 1.206 94 Y CB 1.190 39.716 38.460 0.111 0.000 1.229 94 Y HN 0.865 nan 8.280 nan 0.000 0.480 95 W N 4.422 125.853 121.300 0.218 0.000 2.304 95 W HA 0.255 4.913 4.660 -0.002 0.000 0.313 95 W C -0.918 175.709 176.519 0.179 0.000 1.323 95 W CA -0.799 56.640 57.345 0.157 0.000 1.223 95 W CB 0.475 30.003 29.460 0.114 0.000 1.237 95 W HN 0.364 nan 8.180 nan 0.000 0.535 96 D N 5.665 125.918 120.400 -0.245 0.000 2.462 96 D HA 0.164 4.803 4.640 -0.002 0.000 0.245 96 D C 1.335 177.294 176.300 -0.569 0.000 1.122 96 D CA -0.421 53.350 54.000 -0.381 0.000 0.864 96 D CB 0.963 41.701 40.800 -0.103 0.000 1.098 96 D HN 0.634 nan 8.370 nan 0.000 0.541 97 R N 2.295 122.280 120.500 -0.859 0.000 2.189 97 R HA -0.202 4.137 4.340 -0.002 0.000 0.252 97 R C 0.207 176.413 176.300 -0.157 0.000 1.134 97 R CA 1.907 57.678 56.100 -0.550 0.000 0.954 97 R CB 0.092 30.151 30.300 -0.401 0.000 0.890 97 R HN 0.417 nan 8.270 nan 0.000 0.443 98 D N -0.042 120.281 120.400 -0.129 0.000 2.494 98 D HA 0.026 4.665 4.640 -0.002 0.000 0.249 98 D C 0.099 176.393 176.300 -0.009 0.000 1.223 98 D CA 0.649 54.623 54.000 -0.044 0.000 0.865 98 D CB 0.145 40.918 40.800 -0.046 0.000 0.974 98 D HN 0.194 nan 8.370 nan 0.000 0.491 99 M N 0.000 119.615 119.600 0.025 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 99 M CA 0.000 55.333 55.300 0.055 0.000 0.988 99 M CB 0.000 32.641 32.600 0.068 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411