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 1hsb_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.144 176.117 0.045 0.000 1.063 1 I CA 0.000 61.280 61.300 -0.033 0.000 1.566 1 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 2 Q N 1.837 121.693 119.800 0.093 0.000 2.377 2 Q HA 0.821 5.161 4.340 0.000 0.000 0.271 2 Q C -1.280 174.835 176.000 0.192 0.000 1.077 2 Q CA -1.085 54.826 55.803 0.181 0.000 0.820 2 Q CB 3.091 31.916 28.738 0.145 0.000 1.347 2 Q HN 0.518 nan 8.270 nan 0.000 0.444 3 R N 0.600 121.271 120.500 0.284 0.000 2.548 3 R HA 0.355 4.695 4.340 0.000 0.000 0.280 3 R C -0.999 175.452 176.300 0.252 0.000 1.061 3 R CA -0.634 55.602 56.100 0.227 0.000 0.915 3 R CB 2.301 32.728 30.300 0.211 0.000 1.210 3 R HN 0.486 nan 8.270 nan 0.000 0.442 4 T N 3.613 118.268 114.554 0.169 0.000 2.907 4 T HA 0.269 4.620 4.350 0.000 0.000 0.298 4 T C -2.119 172.613 174.700 0.054 0.000 1.017 4 T CA -1.555 60.611 62.100 0.112 0.000 1.118 4 T CB 0.665 69.587 68.868 0.090 0.000 0.948 4 T HN 0.304 nan 8.240 nan 0.000 0.531 5 P HA 0.195 nan 4.420 nan 0.000 0.271 5 P C -0.739 176.557 177.300 -0.006 0.000 1.216 5 P CA -0.249 62.821 63.100 -0.049 0.000 0.771 5 P CB 0.552 32.068 31.700 -0.308 0.000 0.864 6 K N 2.931 123.354 120.400 0.039 0.000 2.185 6 K HA 0.478 4.798 4.320 0.000 0.000 0.271 6 K C 0.105 176.713 176.600 0.013 0.000 1.013 6 K CA -0.392 55.915 56.287 0.033 0.000 0.943 6 K CB 0.509 33.041 32.500 0.053 0.000 0.998 6 K HN 0.456 nan 8.250 nan 0.000 0.468 7 I N 2.315 122.908 120.570 0.039 0.000 2.499 7 I HA 0.177 4.347 4.170 0.000 0.000 0.288 7 I C -0.726 175.473 176.117 0.136 0.000 1.048 7 I CA -0.666 60.671 61.300 0.063 0.000 1.062 7 I CB 1.978 39.997 38.000 0.032 0.000 1.238 7 I HN 0.406 nan 8.210 nan 0.000 0.426 8 Q N 5.374 125.317 119.800 0.237 0.000 2.330 8 Q HA 0.623 4.963 4.340 0.000 0.000 0.269 8 Q C -1.318 174.956 176.000 0.455 0.000 1.022 8 Q CA -0.841 55.146 55.803 0.307 0.000 0.796 8 Q CB 3.514 32.417 28.738 0.275 0.000 1.271 8 Q HN 0.392 nan 8.270 nan 0.000 0.450 9 V N 3.778 123.942 119.914 0.416 0.000 2.459 9 V HA 0.627 4.747 4.120 0.000 0.000 0.295 9 V C -0.995 175.438 176.094 0.565 0.000 1.029 9 V CA -0.672 61.844 62.300 0.360 0.000 0.874 9 V CB 0.429 32.414 31.823 0.270 0.000 0.985 9 V HN 0.749 nan 8.190 nan 0.000 0.438 10 Y N 1.418 121.817 120.300 0.165 0.000 2.662 10 Y HA 0.697 5.247 4.550 0.000 0.000 0.334 10 Y C -0.364 175.549 175.900 0.021 0.000 1.185 10 Y CA -1.395 56.855 58.100 0.249 0.000 1.074 10 Y CB 0.691 39.266 38.460 0.191 0.000 1.330 10 Y HN 0.566 nan 8.280 nan 0.000 0.458 11 S N 1.498 117.322 115.700 0.207 0.000 2.610 11 S HA 0.415 4.885 4.470 0.000 0.000 0.273 11 S C 0.897 175.551 174.600 0.091 0.000 1.274 11 S CA -0.486 57.745 58.200 0.051 0.000 1.023 11 S CB 2.097 65.479 63.200 0.304 0.000 0.962 11 S HN 1.008 nan 8.310 nan 0.000 0.523 12 R N 0.757 121.236 120.500 -0.036 0.000 2.073 12 R HA -0.075 4.265 4.340 0.000 0.000 0.234 12 R C 0.188 176.325 176.300 -0.272 0.000 1.134 12 R CA 1.243 57.230 56.100 -0.187 0.000 0.952 12 R CB -0.185 29.912 30.300 -0.338 0.000 0.850 12 R HN 0.769 nan 8.270 nan 0.000 0.433 13 H N -0.364 118.818 119.070 0.186 0.000 2.595 13 H HA 0.312 4.868 4.556 0.000 0.000 0.346 13 H C -2.251 173.170 175.328 0.156 0.000 1.181 13 H CA -2.764 53.371 56.048 0.145 0.000 1.242 13 H CB 0.743 30.576 29.762 0.118 0.000 1.652 13 H HN 0.024 nan 8.280 nan 0.000 0.548 14 P HA -0.033 nan 4.420 nan 0.000 0.259 14 P C -0.711 176.705 177.300 0.193 0.000 1.163 14 P CA 0.314 63.529 63.100 0.191 0.000 0.760 14 P CB 0.159 31.939 31.700 0.135 0.000 0.762 15 A N 3.958 126.914 122.820 0.227 0.000 2.366 15 A HA 0.311 4.631 4.320 0.000 0.000 0.272 15 A C 0.084 177.744 177.584 0.127 0.000 1.135 15 A CA -0.132 52.038 52.037 0.222 0.000 0.804 15 A CB 0.131 19.404 19.000 0.455 0.000 1.064 15 A HN 0.545 nan 8.150 nan 0.000 0.499 16 E N 2.277 122.515 120.200 0.063 0.000 2.260 16 E HA 0.177 4.527 4.350 0.000 0.000 0.266 16 E C -1.069 175.532 176.600 0.002 0.000 0.887 16 E CA -1.010 55.409 56.400 0.031 0.000 0.777 16 E CB 1.332 31.040 29.700 0.013 0.000 1.205 16 E HN 0.715 nan 8.360 nan 0.000 0.414 17 N N 1.059 119.770 118.700 0.018 0.000 2.407 17 N HA 0.042 4.782 4.740 0.000 0.000 0.250 17 N C 1.143 176.641 175.510 -0.021 0.000 1.236 17 N CA 1.532 54.586 53.050 0.008 0.000 0.879 17 N CB 0.962 39.466 38.487 0.030 0.000 1.088 17 N HN 0.917 nan 8.380 nan 0.000 0.450 18 G N 1.013 109.788 108.800 -0.042 0.000 2.267 18 G HA2 -0.300 3.660 3.960 0.000 0.000 0.257 18 G HA3 -0.300 3.660 3.960 0.000 0.000 0.257 18 G C -0.115 174.739 174.900 -0.077 0.000 0.998 18 G CA 0.214 45.286 45.100 -0.048 0.000 0.620 18 G HN 0.558 nan 8.290 nan 0.000 0.529 19 K N 1.250 121.592 120.400 -0.097 0.000 2.185 19 K HA 0.541 4.861 4.320 0.000 0.000 0.269 19 K C 0.494 176.980 176.600 -0.189 0.000 0.987 19 K CA 0.104 56.323 56.287 -0.112 0.000 0.865 19 K CB 1.845 34.298 32.500 -0.078 0.000 1.090 19 K HN 0.268 nan 8.250 nan 0.000 0.450 20 S N 2.863 118.455 115.700 -0.180 0.000 2.558 20 S HA 0.000 4.470 4.470 0.000 0.000 0.288 20 S C 0.014 174.471 174.600 -0.239 0.000 1.318 20 S CA 0.169 58.225 58.200 -0.240 0.000 1.056 20 S CB 0.191 63.279 63.200 -0.185 0.000 0.853 20 S HN 0.755 nan 8.310 nan 0.000 0.505 21 N N 1.586 120.089 118.700 -0.329 0.000 3.449 21 N HA 0.488 5.228 4.740 0.000 0.000 0.312 21 N C -2.158 173.200 175.510 -0.253 0.000 1.582 21 N CA -0.608 52.355 53.050 -0.146 0.000 0.850 21 N CB 0.583 38.995 38.487 -0.124 0.000 1.822 21 N HN 0.569 nan 8.380 nan 0.000 0.577 22 F N 0.824 120.915 119.950 0.235 0.000 2.547 22 F HA 0.506 5.033 4.527 0.000 0.000 0.316 22 F C -0.244 175.471 175.800 -0.142 0.000 1.121 22 F CA -0.736 57.328 58.000 0.106 0.000 0.911 22 F CB 1.720 40.723 39.000 0.004 0.000 1.179 22 F HN 0.225 nan 8.300 nan 0.000 0.443 23 L N 4.630 125.605 121.223 -0.414 0.000 2.275 23 L HA 0.530 4.870 4.340 0.000 0.000 0.288 23 L C -0.872 175.735 176.870 -0.439 0.000 1.046 23 L CA -0.144 54.138 54.840 -0.930 0.000 0.805 23 L CB 0.325 41.421 42.059 -1.606 0.000 1.193 23 L HN 0.458 nan 8.230 nan 0.000 0.426 24 N N 3.518 121.900 118.700 -0.531 0.000 2.361 24 N HA 0.411 5.151 4.740 0.000 0.000 0.302 24 N C -1.411 173.909 175.510 -0.318 0.000 1.074 24 N CA -0.338 52.446 53.050 -0.443 0.000 0.850 24 N CB 1.823 39.759 38.487 -0.917 0.000 1.228 24 N HN 0.588 nan 8.380 nan 0.000 0.491 25 c N 3.511 122.100 118.600 -0.018 0.000 2.356 25 c HA 0.387 4.957 4.570 0.000 0.000 0.324 25 c C -1.020 173.266 174.090 0.326 0.000 1.167 25 c CA -0.758 55.648 56.329 0.128 0.000 1.420 25 c CB -1.365 41.186 42.510 0.068 0.000 2.036 25 c HN 0.665 nan 8.230 nan 0.000 0.435 26 Y N 6.869 127.331 120.300 0.271 0.000 2.454 26 Y HA 0.536 5.086 4.550 0.000 0.000 0.345 26 Y C 0.054 176.105 175.900 0.251 0.000 0.970 26 Y CA -0.567 57.718 58.100 0.309 0.000 1.204 26 Y CB 0.927 39.611 38.460 0.373 0.000 1.122 26 Y HN 0.634 nan 8.280 nan 0.000 0.514 27 V N 3.836 123.735 119.914 -0.024 0.000 2.427 27 V HA 0.910 5.030 4.120 0.000 0.000 0.286 27 V C -0.272 175.800 176.094 -0.035 0.000 1.034 27 V CA -0.153 62.090 62.300 -0.095 0.000 0.893 27 V CB 0.722 32.420 31.823 -0.207 0.000 0.982 27 V HN 0.800 nan 8.190 nan 0.000 0.452 28 S N 1.997 117.713 115.700 0.027 0.000 2.705 28 S HA 0.847 5.317 4.470 0.000 0.000 0.280 28 S C 0.743 175.510 174.600 0.279 0.000 1.174 28 S CA -0.005 58.284 58.200 0.148 0.000 0.823 28 S CB 1.112 64.193 63.200 -0.199 0.000 1.162 28 S HN 2.593 nan 8.310 nan 0.000 0.487 29 G N 0.245 109.155 108.800 0.184 0.000 2.168 29 G HA2 -0.198 3.762 3.960 0.000 0.000 0.257 29 G HA3 -0.198 3.762 3.960 0.000 0.000 0.257 29 G C -0.209 174.811 174.900 0.200 0.000 0.997 29 G CA 0.840 46.029 45.100 0.148 0.000 0.708 29 G HN 1.613 nan 8.290 nan 0.000 0.520 30 F N -0.935 119.057 119.950 0.069 0.000 2.470 30 F HA 0.907 5.434 4.527 0.000 0.000 0.329 30 F C 0.009 175.949 175.800 0.233 0.000 1.072 30 F CA -2.338 55.682 58.000 0.034 0.000 0.989 30 F CB 1.436 40.286 39.000 -0.250 0.000 1.193 30 F HN 0.153 nan 8.300 nan 0.000 0.481 31 H N 1.597 120.907 119.070 0.399 0.000 3.087 31 H HA 0.330 4.886 4.556 0.000 0.000 0.348 31 H C -3.003 172.593 175.328 0.448 0.000 1.092 31 H CA -1.582 54.697 56.048 0.384 0.000 1.285 31 H CB 3.170 33.032 29.762 0.166 0.000 1.875 31 H HN 0.498 nan 8.280 nan 0.000 0.512 32 P HA -0.020 nan 4.420 nan 0.000 0.272 32 P C 0.656 178.094 177.300 0.231 0.000 1.254 32 P CA -0.027 63.199 63.100 0.211 0.000 0.795 32 P CB 0.901 32.689 31.700 0.146 0.000 1.022 33 S N -1.958 113.632 115.700 -0.182 0.000 2.481 33 S HA -0.050 4.420 4.470 0.000 0.000 0.231 33 S C 0.546 175.157 174.600 0.017 0.000 0.996 33 S CA 0.426 58.356 58.200 -0.450 0.000 0.942 33 S CB -0.727 61.752 63.200 -1.202 0.000 0.768 33 S HN 0.382 nan 8.310 nan 0.000 0.520 34 D N 1.474 121.899 120.400 0.041 0.000 2.351 34 D HA 0.580 5.220 4.640 0.000 0.000 0.251 34 D C -0.395 175.984 176.300 0.131 0.000 1.137 34 D CA 0.180 54.204 54.000 0.040 0.000 0.879 34 D CB 1.236 42.027 40.800 -0.015 0.000 1.181 34 D HN 0.371 nan 8.370 nan 0.000 0.448 35 I N 0.451 121.052 120.570 0.052 0.000 2.984 35 I HA 0.202 4.372 4.170 0.000 0.000 0.303 35 I C -1.668 174.394 176.117 -0.092 0.000 1.381 35 I CA -0.632 60.659 61.300 -0.016 0.000 0.988 35 I CB 2.455 40.302 38.000 -0.254 0.000 1.307 35 I HN 0.144 nan 8.210 nan 0.000 0.460 36 E N 4.907 125.024 120.200 -0.139 0.000 2.218 36 E HA 0.628 4.978 4.350 0.000 0.000 0.263 36 E C -2.060 174.382 176.600 -0.263 0.000 0.879 36 E CA -0.594 55.714 56.400 -0.153 0.000 0.762 36 E CB 2.148 31.791 29.700 -0.094 0.000 1.166 36 E HN 0.399 nan 8.360 nan 0.000 0.415 37 V N 4.460 124.125 119.914 -0.416 0.000 2.531 37 V HA 0.410 4.530 4.120 0.000 0.000 0.301 37 V C -0.789 175.040 176.094 -0.443 0.000 1.034 37 V CA -0.854 61.089 62.300 -0.594 0.000 0.865 37 V CB 1.963 33.006 31.823 -1.300 0.000 0.995 37 V HN 0.698 nan 8.190 nan 0.000 0.424 38 D N 3.839 124.080 120.400 -0.265 0.000 2.619 38 D HA 0.579 5.219 4.640 0.000 0.000 0.241 38 D C -0.771 175.467 176.300 -0.102 0.000 1.087 38 D CA -0.304 53.610 54.000 -0.142 0.000 0.851 38 D CB 2.849 43.596 40.800 -0.089 0.000 1.474 38 D HN 0.302 nan 8.370 nan 0.000 0.478 39 L N 1.928 123.118 121.223 -0.055 0.000 2.307 39 L HA 0.517 4.857 4.340 0.000 0.000 0.282 39 L C -0.301 176.574 176.870 0.008 0.000 1.051 39 L CA -0.707 54.116 54.840 -0.029 0.000 0.804 39 L CB 1.124 43.159 42.059 -0.041 0.000 1.197 39 L HN 0.129 nan 8.230 nan 0.000 0.431 40 L N 3.529 124.774 121.223 0.037 0.000 2.365 40 L HA 0.543 4.883 4.340 0.000 0.000 0.273 40 L C -0.439 176.458 176.870 0.044 0.000 1.000 40 L CA -0.652 54.208 54.840 0.033 0.000 0.819 40 L CB 2.172 44.238 42.059 0.011 0.000 1.284 40 L HN 0.513 nan 8.230 nan 0.000 0.418 41 K N 3.454 123.836 120.400 -0.030 0.000 2.394 41 K HA 0.301 4.621 4.320 0.000 0.000 0.260 41 K C -0.489 176.005 176.600 -0.176 0.000 0.967 41 K CA -0.493 55.651 56.287 -0.237 0.000 0.855 41 K CB 0.736 33.143 32.500 -0.155 0.000 1.101 41 K HN 0.653 nan 8.250 nan 0.000 0.433 42 N N 3.433 122.012 118.700 -0.202 0.000 2.725 42 N HA -0.226 4.514 4.740 0.000 0.000 0.251 42 N C 0.633 176.106 175.510 -0.062 0.000 1.031 42 N CA 1.413 54.398 53.050 -0.110 0.000 0.720 42 N CB -1.429 37.000 38.487 -0.096 0.000 0.930 42 N HN 1.115 nan 8.380 nan 0.000 0.543 43 G N -1.529 107.243 108.800 -0.047 0.000 2.377 43 G HA2 -0.394 3.566 3.960 0.000 0.000 0.250 43 G HA3 -0.394 3.566 3.960 0.000 0.000 0.250 43 G C 0.130 175.016 174.900 -0.022 0.000 1.039 43 G CA 1.053 46.138 45.100 -0.026 0.000 0.625 43 G HN 0.545 nan 8.290 nan 0.000 0.526 44 E N 0.335 120.519 120.200 -0.026 0.000 2.319 44 E HA 0.611 4.961 4.350 0.000 0.000 0.268 44 E C 0.729 177.324 176.600 -0.008 0.000 1.050 44 E CA -0.705 55.686 56.400 -0.015 0.000 0.878 44 E CB 0.466 30.159 29.700 -0.012 0.000 1.066 44 E HN 0.345 nan 8.360 nan 0.000 0.406 45 R N 2.503 123.000 120.500 -0.005 0.000 2.401 45 R HA 0.175 4.515 4.340 0.000 0.000 0.299 45 R C -0.190 176.115 176.300 0.009 0.000 1.064 45 R CA -0.194 55.905 56.100 -0.002 0.000 1.000 45 R CB 0.173 30.468 30.300 -0.007 0.000 0.973 45 R HN 0.528 nan 8.270 nan 0.000 0.438 46 I N 3.868 124.449 120.570 0.019 0.000 2.575 46 I HA -0.063 4.107 4.170 0.000 0.000 0.285 46 I C 1.519 177.646 176.117 0.015 0.000 1.085 46 I CA 0.069 61.386 61.300 0.029 0.000 1.403 46 I CB 1.112 39.138 38.000 0.043 0.000 1.409 46 I HN 0.660 nan 8.210 nan 0.000 0.557 47 E N 3.892 124.102 120.200 0.016 0.000 2.045 47 E HA -0.051 4.299 4.350 0.000 0.000 0.190 47 E C 0.779 177.381 176.600 0.003 0.000 0.968 47 E CA 0.759 57.165 56.400 0.009 0.000 0.813 47 E CB 0.148 29.854 29.700 0.010 0.000 0.780 47 E HN 0.402 nan 8.360 nan 0.000 0.455 48 K N 2.140 122.540 120.400 -0.001 0.000 2.363 48 K HA 0.218 4.538 4.320 0.000 0.000 0.240 48 K C -0.991 175.584 176.600 -0.042 0.000 1.169 48 K CA -0.120 56.157 56.287 -0.017 0.000 1.131 48 K CB 0.276 32.770 32.500 -0.010 0.000 1.771 48 K HN -0.166 nan 8.250 nan 0.000 0.380 49 V N 2.441 122.331 119.914 -0.040 0.000 2.509 49 V HA 0.217 4.337 4.120 0.000 0.000 0.284 49 V C 0.056 176.057 176.094 -0.155 0.000 1.047 49 V CA -0.564 61.691 62.300 -0.075 0.000 0.952 49 V CB 1.508 33.341 31.823 0.016 0.000 0.988 49 V HN 0.601 nan 8.190 nan 0.000 0.469 50 E N 2.369 122.314 120.200 -0.424 0.000 2.222 50 E HA 0.666 5.016 4.350 0.000 0.000 0.267 50 E C -1.064 175.098 176.600 -0.730 0.000 0.963 50 E CA -0.578 55.422 56.400 -0.666 0.000 0.837 50 E CB 1.531 30.624 29.700 -1.012 0.000 1.183 50 E HN 0.958 nan 8.360 nan 0.000 0.403 51 H N -1.136 117.657 119.070 -0.462 0.000 2.980 51 H HA 0.554 5.110 4.556 0.000 0.000 0.367 51 H C -0.772 174.510 175.328 -0.076 0.000 1.206 51 H CA -0.922 54.876 56.048 -0.417 0.000 1.126 51 H CB 0.707 29.806 29.762 -1.105 0.000 1.838 51 H HN 0.400 nan 8.280 nan 0.000 0.552 52 S N 0.390 116.212 115.700 0.204 0.000 2.606 52 S HA 0.100 4.570 4.470 0.000 0.000 0.257 52 S C -0.246 174.466 174.600 0.186 0.000 1.327 52 S CA -0.649 57.654 58.200 0.172 0.000 0.984 52 S CB 0.328 63.638 63.200 0.184 0.000 0.941 52 S HN 0.684 nan 8.310 nan 0.000 0.576 53 D N 0.879 121.348 120.400 0.114 0.000 2.308 53 D HA 0.217 4.857 4.640 0.000 0.000 0.251 53 D C 0.042 176.375 176.300 0.056 0.000 1.127 53 D CA -0.331 53.721 54.000 0.087 0.000 0.876 53 D CB 0.810 41.640 40.800 0.050 0.000 1.176 53 D HN 0.484 nan 8.370 nan 0.000 0.446 54 L N 2.411 123.655 121.223 0.035 0.000 2.601 54 L HA 0.028 4.368 4.340 0.000 0.000 0.277 54 L C 0.209 177.069 176.870 -0.017 0.000 1.219 54 L CA 1.093 55.926 54.840 -0.013 0.000 0.915 54 L CB 0.303 42.328 42.059 -0.057 0.000 1.160 54 L HN 0.271 nan 8.230 nan 0.000 0.494 55 S N 3.644 119.240 115.700 -0.173 0.000 2.720 55 S HA 0.880 5.350 4.470 0.000 0.000 0.287 55 S C -1.125 173.253 174.600 -0.370 0.000 1.168 55 S CA -0.437 57.575 58.200 -0.313 0.000 0.832 55 S CB 0.918 63.853 63.200 -0.441 0.000 1.166 55 S HN 0.566 nan 8.310 nan 0.000 0.493 56 F N -0.691 119.045 119.950 -0.357 0.000 2.662 56 F HA 0.846 5.373 4.527 0.000 0.000 0.312 56 F C -0.179 175.621 175.800 -0.000 0.000 1.113 56 F CA -0.918 56.928 58.000 -0.256 0.000 0.951 56 F CB 0.874 39.682 39.000 -0.320 0.000 1.344 56 F HN 0.404 nan 8.300 nan 0.000 0.462 57 S N 0.264 116.116 115.700 0.254 0.000 2.694 57 S HA 0.258 4.728 4.470 0.000 0.000 0.278 57 S C 0.909 175.497 174.600 -0.020 0.000 1.152 57 S CA -0.573 57.715 58.200 0.148 0.000 1.010 57 S CB 1.276 64.557 63.200 0.135 0.000 1.104 57 S HN 0.736 nan 8.310 nan 0.000 0.547 58 K N 1.682 122.015 120.400 -0.112 0.000 2.147 58 K HA -0.120 4.200 4.320 0.000 0.000 0.205 58 K C 0.875 177.206 176.600 -0.449 0.000 1.049 58 K CA 1.690 57.813 56.287 -0.274 0.000 0.936 58 K CB -0.420 31.969 32.500 -0.185 0.000 0.722 58 K HN 0.633 nan 8.250 nan 0.000 0.446 59 D N -2.012 118.241 120.400 -0.244 0.000 2.319 59 D HA -0.086 4.554 4.640 0.000 0.000 0.230 59 D C -0.266 175.979 176.300 -0.091 0.000 1.094 59 D CA -0.132 53.755 54.000 -0.188 0.000 0.856 59 D CB -0.690 40.084 40.800 -0.043 0.000 0.915 59 D HN 0.408 nan 8.370 nan 0.000 0.517 60 W N 0.387 121.651 121.300 -0.060 0.000 2.560 60 W HA -0.269 4.391 4.660 0.000 0.000 0.279 60 W C 0.195 176.511 176.519 -0.339 0.000 1.090 60 W CA 0.423 57.618 57.345 -0.250 0.000 0.535 60 W CB -2.573 26.674 29.460 -0.355 0.000 2.121 60 W HN 0.214 nan 8.180 nan 0.000 1.314 61 S N 0.326 116.011 115.700 -0.025 0.000 2.537 61 S HA 0.668 5.138 4.470 0.000 0.000 0.275 61 S C -0.070 174.387 174.600 -0.238 0.000 1.272 61 S CA -0.827 57.315 58.200 -0.098 0.000 1.050 61 S CB 0.894 64.112 63.200 0.030 0.000 0.961 61 S HN 0.067 nan 8.310 nan 0.000 0.496 62 F N 1.997 121.709 119.950 -0.397 0.000 2.403 62 F HA 0.520 5.047 4.527 0.000 0.000 0.320 62 F C 0.332 175.802 175.800 -0.552 0.000 1.176 62 F CA -0.474 57.145 58.000 -0.634 0.000 1.206 62 F CB 0.517 38.861 39.000 -1.094 0.000 1.235 62 F HN 0.764 nan 8.300 nan 0.000 0.565 63 Y N -0.784 119.524 120.300 0.014 0.000 2.544 63 Y HA 0.825 5.375 4.550 0.000 0.000 0.342 63 Y C -2.024 174.039 175.900 0.271 0.000 1.062 63 Y CA -1.976 56.216 58.100 0.153 0.000 1.023 63 Y CB 1.088 39.596 38.460 0.080 0.000 1.308 63 Y HN 0.464 nan 8.280 nan 0.000 0.457 64 L N 3.543 125.073 121.223 0.513 0.000 2.445 64 L HA 0.515 4.855 4.340 0.000 0.000 0.262 64 L C -1.650 175.507 176.870 0.478 0.000 0.974 64 L CA -1.048 54.034 54.840 0.405 0.000 0.822 64 L CB 2.568 44.821 42.059 0.324 0.000 1.339 64 L HN 0.736 nan 8.230 nan 0.000 0.409 65 L N 2.482 123.954 121.223 0.414 0.000 2.287 65 L HA 0.529 4.869 4.340 0.000 0.000 0.287 65 L C -1.279 175.773 176.870 0.303 0.000 1.022 65 L CA 0.078 55.182 54.840 0.440 0.000 0.814 65 L CB 0.800 43.062 42.059 0.339 0.000 1.217 65 L HN 0.261 nan 8.230 nan 0.000 0.420 66 Y N 5.350 125.819 120.300 0.282 0.000 2.361 66 Y HA 0.624 5.174 4.550 0.000 0.000 0.332 66 Y C -0.603 175.403 175.900 0.176 0.000 1.101 66 Y CA -0.146 58.061 58.100 0.179 0.000 1.137 66 Y CB 1.412 39.911 38.460 0.065 0.000 1.207 66 Y HN 0.577 nan 8.280 nan 0.000 0.463 67 Y N -1.083 119.272 120.300 0.091 0.000 2.581 67 Y HA 0.771 5.321 4.550 0.000 0.000 0.337 67 Y C -0.911 175.015 175.900 0.043 0.000 1.108 67 Y CA -1.450 56.654 58.100 0.007 0.000 1.033 67 Y CB 1.656 40.095 38.460 -0.036 0.000 1.318 67 Y HN 0.520 nan 8.280 nan 0.000 0.459 68 T N 0.704 115.336 114.554 0.130 0.000 2.889 68 T HA 0.255 4.605 4.350 0.000 0.000 0.315 68 T C -1.630 173.170 174.700 0.167 0.000 1.291 68 T CA -0.708 61.456 62.100 0.105 0.000 1.028 68 T CB 1.718 70.577 68.868 -0.015 0.000 1.235 68 T HN 0.905 nan 8.240 nan 0.000 0.491 69 E N 2.170 122.445 120.200 0.124 0.000 2.392 69 E HA 0.470 4.820 4.350 0.000 0.000 0.264 69 E C -0.820 175.766 176.600 -0.023 0.000 1.024 69 E CA -0.200 56.096 56.400 -0.175 0.000 0.903 69 E CB 0.325 29.912 29.700 -0.189 0.000 0.963 69 E HN 0.418 nan 8.360 nan 0.000 0.432 70 F N 0.324 120.053 119.950 -0.368 0.000 2.711 70 F HA 0.496 5.023 4.527 0.000 0.000 0.313 70 F C -1.459 174.167 175.800 -0.290 0.000 1.141 70 F CA -1.259 56.548 58.000 -0.321 0.000 0.941 70 F CB 1.285 39.966 39.000 -0.531 0.000 1.349 70 F HN 0.124 nan 8.300 nan 0.000 0.464 71 T N 3.640 117.901 114.554 -0.487 0.000 2.815 71 T HA 0.531 4.881 4.350 0.000 0.000 0.289 71 T C -2.854 171.500 174.700 -0.578 0.000 1.000 71 T CA -1.236 60.533 62.100 -0.553 0.000 0.958 71 T CB 1.491 70.231 68.868 -0.214 0.000 0.944 71 T HN 0.379 nan 8.240 nan 0.000 0.442 72 P HA 0.253 nan 4.420 nan 0.000 0.267 72 P C -0.169 177.159 177.300 0.045 0.000 1.200 72 P CA -0.104 62.889 63.100 -0.180 0.000 0.772 72 P CB 0.475 32.180 31.700 0.008 0.000 0.855 73 T N -2.385 112.292 114.554 0.205 0.000 2.812 73 T HA 0.338 4.688 4.350 0.000 0.000 0.294 73 T C 0.796 175.582 174.700 0.143 0.000 1.159 73 T CA -0.637 61.544 62.100 0.135 0.000 1.008 73 T CB 1.443 70.385 68.868 0.123 0.000 1.289 73 T HN 0.223 nan 8.240 nan 0.000 0.514 74 E N 0.049 120.301 120.200 0.086 0.000 2.107 74 E HA 0.014 4.364 4.350 0.000 0.000 0.191 74 E C 1.644 178.284 176.600 0.067 0.000 0.982 74 E CA 0.932 57.371 56.400 0.065 0.000 0.809 74 E CB 0.071 29.795 29.700 0.039 0.000 0.756 74 E HN 0.544 nan 8.360 nan 0.000 0.459 75 K N 0.227 120.665 120.400 0.064 0.000 2.354 75 K HA 0.067 4.387 4.320 0.000 0.000 0.194 75 K C -0.211 176.416 176.600 0.044 0.000 1.045 75 K CA -0.031 56.284 56.287 0.046 0.000 1.026 75 K CB 0.586 33.102 32.500 0.027 0.000 0.866 75 K HN 0.032 nan 8.250 nan 0.000 0.530 76 D N 2.785 123.225 120.400 0.067 0.000 2.389 76 D HA 0.026 4.666 4.640 0.000 0.000 0.247 76 D C -0.308 175.993 176.300 0.001 0.000 1.128 76 D CA 0.608 54.599 54.000 -0.016 0.000 0.884 76 D CB 0.968 41.736 40.800 -0.053 0.000 1.194 76 D HN 0.094 nan 8.370 nan 0.000 0.441 77 E N 1.615 121.740 120.200 -0.126 0.000 2.166 77 E HA 0.317 4.667 4.350 0.000 0.000 0.275 77 E C -0.822 175.701 176.600 -0.128 0.000 0.941 77 E CA -0.569 55.828 56.400 -0.005 0.000 0.784 77 E CB 1.260 30.963 29.700 0.005 0.000 1.115 77 E HN 0.347 nan 8.360 nan 0.000 0.399 78 Y N 0.751 121.221 120.300 0.283 0.000 2.509 78 Y HA 0.699 5.249 4.550 0.000 0.000 0.341 78 Y C 0.159 176.180 175.900 0.202 0.000 1.038 78 Y CA -0.682 57.543 58.100 0.209 0.000 1.089 78 Y CB 2.234 40.802 38.460 0.179 0.000 1.241 78 Y HN 0.617 nan 8.280 nan 0.000 0.468 79 A N 0.469 123.438 122.820 0.248 0.000 2.599 79 A HA 0.691 5.011 4.320 0.000 0.000 0.290 79 A C -1.929 175.702 177.584 0.078 0.000 1.101 79 A CA -0.736 51.395 52.037 0.157 0.000 0.674 79 A CB 1.137 20.195 19.000 0.096 0.000 1.277 79 A HN 0.822 nan 8.150 nan 0.000 0.419 80 c N 0.728 119.359 118.600 0.052 0.000 2.441 80 c HA 0.853 5.423 4.570 0.000 0.000 0.318 80 c C -0.359 173.716 174.090 -0.025 0.000 1.222 80 c CA -0.473 55.853 56.329 -0.006 0.000 1.474 80 c CB 0.788 43.296 42.510 -0.002 0.000 2.125 80 c HN 0.845 nan 8.230 nan 0.000 0.479 81 R N 4.830 125.291 120.500 -0.065 0.000 2.439 81 R HA 0.746 5.086 4.340 0.000 0.000 0.310 81 R C -1.854 174.375 176.300 -0.119 0.000 0.955 81 R CA -0.274 55.785 56.100 -0.069 0.000 0.853 81 R CB 1.635 31.902 30.300 -0.056 0.000 1.171 81 R HN 0.659 nan 8.270 nan 0.000 0.449 82 V N 4.325 124.172 119.914 -0.111 0.000 2.588 82 V HA 0.400 4.520 4.120 0.000 0.000 0.304 82 V C -0.588 175.443 176.094 -0.104 0.000 1.042 82 V CA -0.938 61.270 62.300 -0.153 0.000 0.877 82 V CB 1.994 33.716 31.823 -0.168 0.000 0.996 82 V HN 0.687 nan 8.190 nan 0.000 0.425 83 N N 2.433 121.072 118.700 -0.101 0.000 2.238 83 N HA 0.550 5.290 4.740 0.000 0.000 0.302 83 N C -1.350 174.167 175.510 0.011 0.000 1.072 83 N CA -0.430 52.595 53.050 -0.042 0.000 0.792 83 N CB 1.813 40.274 38.487 -0.044 0.000 1.425 83 N HN 0.924 nan 8.380 nan 0.000 0.478 84 H N 1.608 120.629 119.070 -0.082 0.000 3.042 84 H HA 0.170 4.727 4.556 0.000 0.000 0.346 84 H C 0.085 175.402 175.328 -0.018 0.000 1.294 84 H CA -0.507 55.504 56.048 -0.063 0.000 1.141 84 H CB 1.715 31.428 29.762 -0.080 0.000 1.872 84 H HN 0.254 nan 8.280 nan 0.000 0.541 85 V N 2.710 122.358 119.914 -0.443 0.000 2.453 85 V HA -0.252 3.868 4.120 0.000 0.000 0.252 85 V C 2.144 178.189 176.094 -0.081 0.000 1.068 85 V CA 3.136 65.290 62.300 -0.244 0.000 1.070 85 V CB -0.624 31.025 31.823 -0.290 0.000 0.664 85 V HN 0.906 nan 8.190 nan 0.000 0.461 86 T N -2.356 112.219 114.554 0.035 0.000 3.160 86 T HA 0.164 4.514 4.350 0.000 0.000 0.257 86 T C 0.477 175.235 174.700 0.096 0.000 1.147 86 T CA 0.175 62.350 62.100 0.125 0.000 1.064 86 T CB -0.391 68.626 68.868 0.248 0.000 0.949 86 T HN 0.356 nan 8.240 nan 0.000 0.526 87 L N 2.094 123.364 121.223 0.079 0.000 2.296 87 L HA 0.397 4.737 4.340 0.000 0.000 0.286 87 L C 1.406 178.290 176.870 0.023 0.000 1.023 87 L CA -0.762 54.108 54.840 0.050 0.000 0.812 87 L CB 1.876 43.965 42.059 0.049 0.000 1.223 87 L HN 0.148 nan 8.230 nan 0.000 0.421 88 S N 1.032 116.743 115.700 0.018 0.000 2.428 88 S HA -0.039 4.431 4.470 0.000 0.000 0.230 88 S C 0.497 175.099 174.600 0.003 0.000 1.014 88 S CA 0.143 58.348 58.200 0.008 0.000 0.957 88 S CB -0.136 63.069 63.200 0.008 0.000 0.784 88 S HN 0.719 nan 8.310 nan 0.000 0.499 89 Q N 0.354 120.156 119.800 0.004 0.000 2.495 89 Q HA 0.571 4.912 4.340 0.000 0.000 0.287 89 Q C -3.546 172.452 176.000 -0.004 0.000 1.078 89 Q CA -2.613 53.189 55.803 -0.002 0.000 0.793 89 Q CB 0.570 29.307 28.738 -0.001 0.000 1.459 89 Q HN -0.047 nan 8.270 nan 0.000 0.422 90 P HA 0.077 nan 4.420 nan 0.000 0.267 90 P C -1.016 176.274 177.300 -0.016 0.000 1.200 90 P CA 0.054 63.142 63.100 -0.020 0.000 0.772 90 P CB 0.394 32.077 31.700 -0.028 0.000 0.855 91 K N 2.851 123.237 120.400 -0.022 0.000 2.234 91 K HA 0.431 4.751 4.320 0.000 0.000 0.277 91 K C -0.648 175.942 176.600 -0.016 0.000 1.038 91 K CA -0.322 55.956 56.287 -0.015 0.000 0.888 91 K CB 0.112 32.601 32.500 -0.018 0.000 1.091 91 K HN 0.380 nan 8.250 nan 0.000 0.467 92 I N 4.705 125.274 120.570 -0.003 0.000 2.354 92 I HA 0.257 4.427 4.170 0.000 0.000 0.292 92 I C -0.768 175.363 176.117 0.023 0.000 0.989 92 I CA -1.141 60.162 61.300 0.005 0.000 1.188 92 I CB 1.829 39.834 38.000 0.007 0.000 1.342 92 I HN 0.253 nan 8.210 nan 0.000 0.457 93 V N 6.953 126.890 119.914 0.038 0.000 2.409 93 V HA 0.248 4.368 4.120 0.000 0.000 0.291 93 V C -0.022 176.132 176.094 0.099 0.000 1.020 93 V CA -0.894 61.444 62.300 0.064 0.000 0.848 93 V CB 1.760 33.624 31.823 0.069 0.000 0.990 93 V HN 0.715 nan 8.190 nan 0.000 0.430 94 K N 3.430 123.892 120.400 0.104 0.000 2.249 94 K HA 0.267 4.587 4.320 0.000 0.000 0.280 94 K C -0.487 176.239 176.600 0.209 0.000 1.033 94 K CA -0.530 55.844 56.287 0.144 0.000 0.946 94 K CB 1.162 33.718 32.500 0.093 0.000 1.005 94 K HN 0.582 nan 8.250 nan 0.000 0.469 95 W N 4.495 125.855 121.300 0.099 0.000 2.381 95 W HA 0.068 4.728 4.660 0.000 0.000 0.321 95 W C -0.795 175.799 176.519 0.126 0.000 1.407 95 W CA 0.120 57.534 57.345 0.116 0.000 1.274 95 W CB 0.448 29.984 29.460 0.126 0.000 1.310 95 W HN 0.664 nan 8.180 nan 0.000 0.551 96 D N 5.933 126.121 120.400 -0.352 0.000 2.344 96 D HA 0.143 4.783 4.640 0.000 0.000 0.239 96 D C 1.316 177.205 176.300 -0.684 0.000 1.064 96 D CA -0.536 53.182 54.000 -0.471 0.000 0.829 96 D CB 1.226 41.925 40.800 -0.168 0.000 1.129 96 D HN 0.682 nan 8.370 nan 0.000 0.506 97 R N 2.314 122.295 120.500 -0.864 0.000 2.280 97 R HA -0.009 4.331 4.340 0.000 0.000 0.207 97 R C -0.099 176.146 176.300 -0.093 0.000 1.043 97 R CA 0.718 56.549 56.100 -0.448 0.000 1.006 97 R CB 0.145 30.195 30.300 -0.418 0.000 0.885 97 R HN 0.173 nan 8.270 nan 0.000 0.467 98 D N 0.339 120.673 120.400 -0.109 0.000 2.340 98 D HA 0.137 4.777 4.640 0.000 0.000 0.220 98 D C 0.573 176.878 176.300 0.007 0.000 1.039 98 D CA 0.704 54.686 54.000 -0.030 0.000 0.866 98 D CB 0.287 41.062 40.800 -0.041 0.000 0.913 98 D HN 0.323 nan 8.370 nan 0.000 0.523 99 M N 0.000 119.618 119.600 0.029 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.334 55.300 0.057 0.000 0.988 99 M CB 0.000 32.622 32.600 0.037 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411