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 1zhb_1_H 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 0.000 176.161 176.117 0.074 0.000 1.063 1 I CA 0.000 61.317 61.300 0.028 0.000 1.566 1 I CB 0.000 38.007 38.000 0.012 0.000 1.214 2 Q N 1.090 120.955 119.800 0.108 0.000 2.356 2 Q HA 0.633 4.973 4.340 -0.000 0.000 0.270 2 Q C -1.036 175.086 176.000 0.204 0.000 1.058 2 Q CA -0.952 54.974 55.803 0.205 0.000 0.802 2 Q CB 2.911 31.768 28.738 0.198 0.000 1.303 2 Q HN 0.136 nan 8.270 nan 0.000 0.444 3 K N 1.514 122.083 120.400 0.280 0.000 2.185 3 K HA 0.359 4.679 4.320 -0.000 0.000 0.269 3 K C -0.386 176.358 176.600 0.239 0.000 0.987 3 K CA -0.547 55.871 56.287 0.217 0.000 0.865 3 K CB 1.907 34.524 32.500 0.194 0.000 1.090 3 K HN 0.718 nan 8.250 nan 0.000 0.450 4 T N 1.708 116.357 114.554 0.159 0.000 2.806 4 T HA 0.329 4.679 4.350 -0.000 0.000 0.290 4 T C -2.361 172.373 174.700 0.057 0.000 0.966 4 T CA -2.110 60.058 62.100 0.113 0.000 1.060 4 T CB 0.757 69.687 68.868 0.104 0.000 0.927 4 T HN 0.255 nan 8.240 nan 0.000 0.485 5 P HA 0.148 nan 4.420 nan 0.000 0.267 5 P C -0.656 176.653 177.300 0.014 0.000 1.205 5 P CA -0.190 62.898 63.100 -0.019 0.000 0.765 5 P CB 0.498 32.040 31.700 -0.265 0.000 0.828 6 Q N 2.628 122.457 119.800 0.048 0.000 2.241 6 Q HA 0.515 4.855 4.340 -0.000 0.000 0.254 6 Q C -0.011 176.003 176.000 0.023 0.000 0.917 6 Q CA -0.410 55.414 55.803 0.034 0.000 0.919 6 Q CB 1.585 30.343 28.738 0.034 0.000 1.237 6 Q HN 0.478 nan 8.270 nan 0.000 0.434 7 I N 1.657 122.253 120.570 0.044 0.000 2.498 7 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 7 I C -0.284 175.913 176.117 0.134 0.000 1.032 7 I CA -0.491 60.849 61.300 0.066 0.000 1.073 7 I CB 1.958 39.979 38.000 0.036 0.000 1.251 7 I HN 0.267 nan 8.210 nan 0.000 0.426 8 Q N 4.992 124.928 119.800 0.227 0.000 2.321 8 Q HA 0.582 4.922 4.340 -0.000 0.000 0.270 8 Q C -1.426 174.814 176.000 0.402 0.000 1.032 8 Q CA -0.762 55.245 55.803 0.340 0.000 0.784 8 Q CB 3.430 32.408 28.738 0.399 0.000 1.264 8 Q HN 0.396 nan 8.270 nan 0.000 0.448 9 V N 4.174 124.293 119.914 0.342 0.000 2.398 9 V HA 0.601 4.721 4.120 -0.000 0.000 0.286 9 V C -1.036 175.301 176.094 0.405 0.000 1.026 9 V CA -0.578 61.849 62.300 0.212 0.000 0.868 9 V CB 0.423 32.335 31.823 0.149 0.000 0.982 9 V HN 0.726 nan 8.190 nan 0.000 0.443 10 Y N 1.645 121.950 120.300 0.009 0.000 2.573 10 Y HA 0.661 5.211 4.550 -0.000 0.000 0.328 10 Y C -0.277 175.529 175.900 -0.158 0.000 1.170 10 Y CA -1.215 56.931 58.100 0.076 0.000 1.078 10 Y CB 0.629 39.165 38.460 0.127 0.000 1.341 10 Y HN 0.580 nan 8.280 nan 0.000 0.459 11 S N 2.073 117.795 115.700 0.037 0.000 2.617 11 S HA 0.396 4.866 4.470 -0.000 0.000 0.269 11 S C 0.900 175.539 174.600 0.064 0.000 1.292 11 S CA -0.270 57.895 58.200 -0.058 0.000 1.010 11 S CB 2.017 65.307 63.200 0.149 0.000 0.944 11 S HN 1.044 nan 8.310 nan 0.000 0.536 12 R N 0.599 121.052 120.500 -0.079 0.000 2.055 12 R HA 0.001 4.341 4.340 -0.000 0.000 0.226 12 R C 0.219 176.375 176.300 -0.241 0.000 1.135 12 R CA 0.895 56.867 56.100 -0.213 0.000 0.959 12 R CB -0.257 29.769 30.300 -0.457 0.000 0.854 12 R HN 0.796 nan 8.270 nan 0.000 0.431 13 H N 0.158 119.271 119.070 0.072 0.000 2.525 13 H HA 0.305 4.861 4.556 -0.000 0.000 0.340 13 H C -2.248 173.141 175.328 0.101 0.000 1.168 13 H CA -2.868 53.218 56.048 0.064 0.000 1.247 13 H CB 0.727 30.507 29.762 0.031 0.000 1.568 13 H HN 0.081 nan 8.280 nan 0.000 0.536 14 P HA -0.022 nan 4.420 nan 0.000 0.258 14 P C -2.268 175.143 177.300 0.184 0.000 1.172 14 P CA -0.546 62.659 63.100 0.175 0.000 0.762 14 P CB -0.332 31.439 31.700 0.119 0.000 0.764 15 P HA 0.120 nan 4.420 nan 0.000 0.271 15 P C -0.507 176.887 177.300 0.157 0.000 1.216 15 P CA 0.358 63.620 63.100 0.270 0.000 0.776 15 P CB 0.963 32.962 31.700 0.499 0.000 0.881 16 E N 2.045 122.307 120.200 0.104 0.000 2.321 16 E HA 0.178 4.528 4.350 -0.000 0.000 0.281 16 E C -0.864 175.758 176.600 0.037 0.000 0.910 16 E CA -0.714 55.721 56.400 0.058 0.000 0.770 16 E CB 1.145 30.864 29.700 0.031 0.000 1.225 16 E HN 0.305 nan 8.360 nan 0.000 0.417 17 N N 1.695 120.422 118.700 0.045 0.000 2.483 17 N HA 0.145 4.885 4.740 -0.000 0.000 0.264 17 N C 0.802 176.319 175.510 0.010 0.000 1.197 17 N CA 1.575 54.650 53.050 0.043 0.000 0.927 17 N CB 1.237 39.757 38.487 0.055 0.000 1.065 17 N HN 0.883 nan 8.380 nan 0.000 0.461 18 G N 1.112 109.907 108.800 -0.007 0.000 2.179 18 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 18 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 18 G C 0.159 175.032 174.900 -0.045 0.000 0.977 18 G CA 0.572 45.660 45.100 -0.020 0.000 0.641 18 G HN 0.670 nan 8.290 nan 0.000 0.533 19 K N 0.973 121.334 120.400 -0.066 0.000 2.235 19 K HA 0.589 4.908 4.320 -0.000 0.000 0.266 19 K C -2.617 173.903 176.600 -0.134 0.000 0.980 19 K CA -2.252 53.989 56.287 -0.076 0.000 0.849 19 K CB 1.878 34.347 32.500 -0.052 0.000 1.098 19 K HN -0.050 nan 8.250 nan 0.000 0.445 20 P HA 0.018 nan 4.420 nan 0.000 0.264 20 P C -0.994 176.241 177.300 -0.109 0.000 1.183 20 P CA 0.083 63.104 63.100 -0.131 0.000 0.763 20 P CB 0.477 32.139 31.700 -0.064 0.000 0.807 21 N N 1.811 120.420 118.700 -0.152 0.000 3.106 21 N HA 0.493 5.233 4.740 -0.000 0.000 0.253 21 N C -1.624 173.950 175.510 0.107 0.000 1.506 21 N CA -0.447 52.595 53.050 -0.014 0.000 0.876 21 N CB 1.132 39.523 38.487 -0.161 0.000 1.452 21 N HN 0.040 nan 8.380 nan 0.000 0.542 22 I N 1.145 121.819 120.570 0.172 0.000 2.646 22 I HA 0.436 4.606 4.170 -0.000 0.000 0.299 22 I C -0.692 175.427 176.117 0.003 0.000 1.036 22 I CA -0.652 60.732 61.300 0.141 0.000 1.074 22 I CB 1.983 39.974 38.000 -0.014 0.000 1.258 22 I HN 0.360 nan 8.210 nan 0.000 0.430 23 L N 6.552 127.574 121.223 -0.335 0.000 2.296 23 L HA 0.561 4.901 4.340 -0.000 0.000 0.286 23 L C -0.883 175.657 176.870 -0.548 0.000 1.023 23 L CA -0.099 54.265 54.840 -0.793 0.000 0.812 23 L CB 0.730 41.886 42.059 -1.506 0.000 1.223 23 L HN 0.484 nan 8.230 nan 0.000 0.421 24 N N 3.478 121.778 118.700 -0.668 0.000 2.430 24 N HA 0.338 5.078 4.740 -0.000 0.000 0.292 24 N C -1.240 173.936 175.510 -0.557 0.000 1.051 24 N CA -0.321 52.352 53.050 -0.628 0.000 0.917 24 N CB 1.887 39.775 38.487 -0.999 0.000 1.164 24 N HN 0.596 nan 8.380 nan 0.000 0.484 25 c N 3.781 122.228 118.600 -0.254 0.000 2.271 25 c HA 0.388 4.958 4.570 -0.000 0.000 0.323 25 c C -0.847 173.310 174.090 0.112 0.000 1.245 25 c CA -0.689 55.589 56.329 -0.085 0.000 1.548 25 c CB -1.463 41.002 42.510 -0.075 0.000 2.214 25 c HN 0.624 nan 8.230 nan 0.000 0.477 26 Y N 6.095 126.441 120.300 0.075 0.000 2.417 26 Y HA 0.586 5.135 4.550 -0.000 0.000 0.336 26 Y C -0.399 175.607 175.900 0.176 0.000 0.961 26 Y CA -0.614 57.598 58.100 0.186 0.000 1.215 26 Y CB 1.001 39.672 38.460 0.352 0.000 1.120 26 Y HN 0.529 nan 8.280 nan 0.000 0.499 27 V N 6.470 126.390 119.914 0.009 0.000 2.370 27 V HA 0.571 4.691 4.120 -0.000 0.000 0.279 27 V C 0.079 176.189 176.094 0.028 0.000 1.029 27 V CA -0.300 61.990 62.300 -0.017 0.000 0.870 27 V CB 1.117 32.923 31.823 -0.028 0.000 0.984 27 V HN 0.846 nan 8.190 nan 0.000 0.451 28 T N 1.180 115.744 114.554 0.017 0.000 2.838 28 T HA 0.618 4.967 4.350 -0.000 0.000 0.292 28 T C -0.137 174.664 174.700 0.168 0.000 1.113 28 T CA -0.558 61.565 62.100 0.039 0.000 1.008 28 T CB 1.839 70.562 68.868 -0.242 0.000 1.259 28 T HN 0.380 nan 8.240 nan 0.000 0.520 29 Q N -0.822 119.013 119.800 0.059 0.000 2.489 29 Q HA -0.118 4.222 4.340 -0.000 0.000 0.259 29 Q C -0.519 175.558 176.000 0.130 0.000 0.934 29 Q CA 1.141 56.980 55.803 0.061 0.000 1.131 29 Q CB -2.445 26.329 28.738 0.061 0.000 1.472 29 Q HN 0.742 nan 8.270 nan 0.000 0.560 30 F N -1.871 118.128 119.950 0.082 0.000 2.497 30 F HA 0.847 5.375 4.527 0.000 0.000 0.331 30 F C 0.010 175.986 175.800 0.295 0.000 1.060 30 F CA -1.058 56.965 58.000 0.037 0.000 0.989 30 F CB 1.341 40.161 39.000 -0.299 0.000 1.245 30 F HN 0.079 nan 8.300 nan 0.000 0.486 31 H N 0.241 119.569 119.070 0.431 0.000 3.151 31 H HA 0.386 4.942 4.556 -0.000 0.000 0.333 31 H C -3.110 172.500 175.328 0.470 0.000 1.093 31 H CA -1.568 54.736 56.048 0.426 0.000 1.342 31 H CB 2.474 32.404 29.762 0.279 0.000 1.983 31 H HN 0.477 nan 8.280 nan 0.000 0.503 32 P HA 0.178 nan 4.420 nan 0.000 0.277 32 P C -2.331 174.950 177.300 -0.032 0.000 1.271 32 P CA -1.607 61.337 63.100 -0.261 0.000 0.795 32 P CB 0.686 32.292 31.700 -0.156 0.000 1.101 33 P HA -0.106 nan 4.420 nan 0.000 0.222 33 P C 0.641 177.945 177.300 0.005 0.000 1.153 33 P CA 1.124 63.943 63.100 -0.469 0.000 0.798 33 P CB -0.400 30.500 31.700 -1.333 0.000 0.796 34 H N 1.016 120.027 119.070 -0.098 0.000 3.125 34 H HA 0.167 4.723 4.556 -0.000 0.000 0.310 34 H C -0.377 174.960 175.328 0.015 0.000 0.980 34 H CA 0.769 56.785 56.048 -0.053 0.000 1.422 34 H CB -0.069 29.638 29.762 -0.092 0.000 1.432 34 H HN 0.045 nan 8.280 nan 0.000 0.577 35 I N 4.647 124.897 120.570 -0.534 0.000 2.785 35 I HA 0.134 4.304 4.170 -0.000 0.000 0.293 35 I C -1.335 174.531 176.117 -0.418 0.000 1.446 35 I CA -0.534 60.540 61.300 -0.376 0.000 1.028 35 I CB 2.090 39.831 38.000 -0.432 0.000 1.349 35 I HN 0.616 nan 8.210 nan 0.000 0.438 36 E N 7.207 127.233 120.200 -0.290 0.000 2.166 36 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 36 E C -1.224 175.277 176.600 -0.164 0.000 0.941 36 E CA -0.615 55.662 56.400 -0.205 0.000 0.784 36 E CB 2.502 32.121 29.700 -0.135 0.000 1.115 36 E HN 0.378 nan 8.360 nan 0.000 0.399 37 I N 2.469 122.953 120.570 -0.142 0.000 2.465 37 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 37 I C -0.355 175.704 176.117 -0.097 0.000 1.014 37 I CA -0.612 60.615 61.300 -0.122 0.000 1.093 37 I CB 1.796 39.725 38.000 -0.118 0.000 1.267 37 I HN 0.344 nan 8.210 nan 0.000 0.431 38 Q N 5.893 125.638 119.800 -0.090 0.000 2.372 38 Q HA 0.632 4.972 4.340 -0.000 0.000 0.273 38 Q C -1.297 174.651 176.000 -0.087 0.000 1.078 38 Q CA -0.834 54.921 55.803 -0.080 0.000 0.806 38 Q CB 3.453 32.150 28.738 -0.069 0.000 1.332 38 Q HN 0.525 nan 8.270 nan 0.000 0.435 39 M N 3.213 122.764 119.600 -0.082 0.000 2.294 39 M HA 0.507 4.987 4.480 -0.000 0.000 0.335 39 M C -1.138 175.130 176.300 -0.053 0.000 1.079 39 M CA -0.554 54.697 55.300 -0.081 0.000 0.982 39 M CB 1.191 33.731 32.600 -0.100 0.000 1.651 39 M HN 0.386 nan 8.290 nan 0.000 0.437 40 L N 2.926 124.120 121.223 -0.048 0.000 2.346 40 L HA 0.584 4.924 4.340 -0.000 0.000 0.276 40 L C -0.304 176.541 176.870 -0.042 0.000 1.006 40 L CA -0.722 54.092 54.840 -0.043 0.000 0.817 40 L CB 2.080 44.100 42.059 -0.064 0.000 1.272 40 L HN 0.625 nan 8.230 nan 0.000 0.421 41 K N 3.582 123.928 120.400 -0.090 0.000 2.425 41 K HA 0.273 4.593 4.320 -0.000 0.000 0.259 41 K C -0.448 176.041 176.600 -0.186 0.000 0.978 41 K CA -0.454 55.667 56.287 -0.275 0.000 0.883 41 K CB 0.603 32.968 32.500 -0.226 0.000 1.110 41 K HN 0.662 nan 8.250 nan 0.000 0.436 42 N N 3.299 121.891 118.700 -0.179 0.000 2.727 42 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 42 N C 0.508 176.007 175.510 -0.018 0.000 1.048 42 N CA 1.435 54.443 53.050 -0.070 0.000 0.714 42 N CB -1.333 37.106 38.487 -0.080 0.000 0.959 42 N HN 1.109 nan 8.380 nan 0.000 0.544 43 G N -1.105 107.699 108.800 0.007 0.000 2.184 43 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.264 43 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.264 43 G C 0.001 174.899 174.900 -0.002 0.000 0.975 43 G CA 1.037 46.150 45.100 0.022 0.000 0.642 43 G HN 0.727 nan 8.290 nan 0.000 0.536 44 K N 0.437 120.825 120.400 -0.020 0.000 2.259 44 K HA 0.555 4.875 4.320 -0.000 0.000 0.252 44 K C 0.317 176.903 176.600 -0.024 0.000 0.936 44 K CA -0.981 55.294 56.287 -0.019 0.000 0.810 44 K CB 1.010 33.500 32.500 -0.017 0.000 1.143 44 K HN 0.073 nan 8.250 nan 0.000 0.427 45 K N 4.396 124.784 120.400 -0.020 0.000 2.451 45 K HA 0.072 4.391 4.320 -0.000 0.000 0.280 45 K C -0.504 176.085 176.600 -0.017 0.000 1.020 45 K CA -0.093 56.180 56.287 -0.024 0.000 1.008 45 K CB 0.329 32.815 32.500 -0.024 0.000 0.917 45 K HN 0.535 nan 8.250 nan 0.000 0.478 46 I N 8.325 128.885 120.570 -0.017 0.000 2.396 46 I HA 0.053 4.223 4.170 -0.000 0.000 0.289 46 I C -1.016 175.091 176.117 -0.017 0.000 1.056 46 I CA -1.743 59.554 61.300 -0.005 0.000 1.365 46 I CB 1.226 39.230 38.000 0.006 0.000 1.407 46 I HN 0.683 nan 8.210 nan 0.000 0.509 47 P HA -0.158 nan 4.420 nan 0.000 0.213 47 P C 0.405 177.689 177.300 -0.027 0.000 1.170 47 P CA 1.259 64.350 63.100 -0.015 0.000 0.893 47 P CB 0.247 31.943 31.700 -0.006 0.000 0.784 48 K N 0.673 121.057 120.400 -0.027 0.000 2.356 48 K HA 0.381 4.701 4.320 -0.000 0.000 0.243 48 K C -1.320 175.236 176.600 -0.073 0.000 1.072 48 K CA -0.483 55.780 56.287 -0.041 0.000 1.014 48 K CB -0.041 32.444 32.500 -0.025 0.000 1.523 48 K HN -0.202 nan 8.250 nan 0.000 0.455 49 V N 4.125 123.982 119.914 -0.095 0.000 2.417 49 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 49 V C -0.216 175.764 176.094 -0.191 0.000 1.024 49 V CA -0.885 61.327 62.300 -0.147 0.000 0.861 49 V CB 1.598 33.348 31.823 -0.122 0.000 0.985 49 V HN 0.593 nan 8.190 nan 0.000 0.436 50 E N 4.312 124.306 120.200 -0.343 0.000 2.283 50 E HA 0.458 4.808 4.350 -0.000 0.000 0.278 50 E C -0.721 175.712 176.600 -0.278 0.000 1.027 50 E CA -0.456 55.716 56.400 -0.381 0.000 0.843 50 E CB 1.950 31.210 29.700 -0.733 0.000 1.062 50 E HN 0.476 nan 8.360 nan 0.000 0.401 51 M N 1.766 121.295 119.600 -0.117 0.000 2.259 51 M HA 0.133 4.613 4.480 -0.000 0.000 0.304 51 M C -0.434 175.880 176.300 0.024 0.000 1.019 51 M CA -0.376 54.903 55.300 -0.035 0.000 0.922 51 M CB 1.754 34.331 32.600 -0.038 0.000 1.600 51 M HN 0.454 nan 8.290 nan 0.000 0.433 52 S N 1.959 117.705 115.700 0.077 0.000 2.593 52 S HA 0.431 4.901 4.470 -0.000 0.000 0.269 52 S C -0.323 174.312 174.600 0.058 0.000 1.334 52 S CA -0.780 57.476 58.200 0.092 0.000 1.015 52 S CB 0.525 63.813 63.200 0.146 0.000 0.912 52 S HN 0.653 nan 8.310 nan 0.000 0.541 53 D N 0.946 121.372 120.400 0.043 0.000 2.354 53 D HA 0.174 4.814 4.640 -0.000 0.000 0.247 53 D C 0.334 176.639 176.300 0.008 0.000 1.138 53 D CA -0.402 53.614 54.000 0.025 0.000 0.958 53 D CB 0.632 41.446 40.800 0.023 0.000 1.144 53 D HN 0.789 nan 8.370 nan 0.000 0.458 54 M N 0.842 120.455 119.600 0.022 0.000 2.327 54 M HA 0.108 4.588 4.480 -0.000 0.000 0.353 54 M C -0.947 175.367 176.300 0.023 0.000 1.539 54 M CA 0.911 56.237 55.300 0.043 0.000 1.039 54 M CB 0.045 32.684 32.600 0.064 0.000 1.967 54 M HN 0.052 nan 8.290 nan 0.000 0.459 55 S N 4.727 120.371 115.700 -0.093 0.000 2.588 55 S HA 0.863 5.333 4.470 -0.000 0.000 0.275 55 S C -1.227 173.193 174.600 -0.299 0.000 1.130 55 S CA -0.770 57.271 58.200 -0.265 0.000 0.855 55 S CB 1.635 64.532 63.200 -0.505 0.000 1.116 55 S HN 0.740 nan 8.310 nan 0.000 0.472 56 F N -0.816 118.963 119.950 -0.285 0.000 2.599 56 F HA 0.882 5.409 4.527 -0.000 0.000 0.311 56 F C -0.284 175.498 175.800 -0.031 0.000 1.076 56 F CA -0.816 56.977 58.000 -0.344 0.000 0.937 56 F CB 0.732 39.207 39.000 -0.875 0.000 1.282 56 F HN 0.427 nan 8.300 nan 0.000 0.460 57 S N 0.818 116.661 115.700 0.237 0.000 2.707 57 S HA 0.249 4.718 4.470 -0.000 0.000 0.276 57 S C 0.946 175.530 174.600 -0.027 0.000 1.179 57 S CA -0.553 57.694 58.200 0.078 0.000 0.992 57 S CB 1.213 64.426 63.200 0.022 0.000 1.030 57 S HN 0.836 nan 8.310 nan 0.000 0.554 58 K N 0.551 120.859 120.400 -0.154 0.000 2.442 58 K HA -0.106 4.214 4.320 -0.000 0.000 0.198 58 K C 0.246 176.575 176.600 -0.452 0.000 1.042 58 K CA 1.495 57.598 56.287 -0.307 0.000 0.958 58 K CB -0.397 31.963 32.500 -0.233 0.000 0.766 58 K HN 0.580 nan 8.250 nan 0.000 0.474 59 D N -0.803 119.437 120.400 -0.267 0.000 2.325 59 D HA -0.093 4.547 4.640 -0.000 0.000 0.225 59 D C -0.193 176.062 176.300 -0.076 0.000 1.096 59 D CA -0.258 53.619 54.000 -0.204 0.000 0.844 59 D CB -0.513 40.254 40.800 -0.054 0.000 0.925 59 D HN 0.534 nan 8.370 nan 0.000 0.513 60 W N -0.032 121.253 121.300 -0.025 0.000 1.446 60 W HA -0.298 4.361 4.660 -0.000 0.000 0.238 60 W C 0.457 176.753 176.519 -0.370 0.000 0.976 60 W CA 0.518 57.721 57.345 -0.238 0.000 0.404 60 W CB -2.314 26.996 29.460 -0.251 0.000 1.980 60 W HN 0.198 nan 8.180 nan 0.000 1.274 61 S N 0.774 116.464 115.700 -0.017 0.000 2.592 61 S HA 0.635 5.105 4.470 -0.000 0.000 0.271 61 S C -0.280 174.156 174.600 -0.273 0.000 1.326 61 S CA -0.624 57.530 58.200 -0.077 0.000 1.024 61 S CB 0.961 64.167 63.200 0.011 0.000 0.921 61 S HN 0.067 nan 8.310 nan 0.000 0.527 62 F N 1.309 121.068 119.950 -0.317 0.000 2.378 62 F HA 0.617 5.144 4.527 0.000 0.000 0.325 62 F C 0.083 175.481 175.800 -0.671 0.000 1.097 62 F CA -0.619 57.050 58.000 -0.552 0.000 1.079 62 F CB 1.056 39.554 39.000 -0.838 0.000 1.240 62 F HN 0.775 nan 8.300 nan 0.000 0.519 63 Y N -0.030 120.188 120.300 -0.137 0.000 2.519 63 Y HA 0.768 5.317 4.550 -0.000 0.000 0.336 63 Y C -1.932 174.111 175.900 0.238 0.000 1.089 63 Y CA -1.650 56.481 58.100 0.051 0.000 1.025 63 Y CB 1.013 39.451 38.460 -0.037 0.000 1.318 63 Y HN 0.355 nan 8.280 nan 0.000 0.452 64 I N 4.074 124.885 120.570 0.401 0.000 2.686 64 I HA 0.395 4.565 4.170 -0.000 0.000 0.295 64 I C -1.541 174.798 176.117 0.370 0.000 1.114 64 I CA -0.853 60.628 61.300 0.302 0.000 1.038 64 I CB 2.294 40.425 38.000 0.219 0.000 1.238 64 I HN 0.740 nan 8.210 nan 0.000 0.420 65 L N 5.562 126.994 121.223 0.348 0.000 2.319 65 L HA 0.779 5.119 4.340 -0.000 0.000 0.281 65 L C -0.292 176.692 176.870 0.189 0.000 1.005 65 L CA -0.118 54.927 54.840 0.340 0.000 0.828 65 L CB 1.264 43.511 42.059 0.314 0.000 1.227 65 L HN 0.678 nan 8.230 nan 0.000 0.415 66 A N 5.011 127.897 122.820 0.110 0.000 2.312 66 A HA 0.780 5.100 4.320 -0.000 0.000 0.326 66 A C -0.908 176.675 177.584 -0.002 0.000 1.172 66 A CA -0.330 51.711 52.037 0.006 0.000 0.821 66 A CB 0.407 19.378 19.000 -0.049 0.000 1.166 66 A HN 0.957 nan 8.150 nan 0.000 0.493 67 H N -0.364 118.642 119.070 -0.106 0.000 3.046 67 H HA 0.784 5.340 4.556 -0.000 0.000 0.361 67 H C -1.776 173.474 175.328 -0.129 0.000 1.235 67 H CA -0.218 55.734 56.048 -0.160 0.000 1.146 67 H CB 1.594 31.265 29.762 -0.150 0.000 1.859 67 H HN 0.658 nan 8.280 nan 0.000 0.548 68 T N 0.883 115.391 114.554 -0.076 0.000 2.923 68 T HA 0.204 4.554 4.350 -0.000 0.000 0.311 68 T C -1.197 173.531 174.700 0.046 0.000 1.183 68 T CA -0.708 61.353 62.100 -0.065 0.000 1.020 68 T CB 1.633 70.437 68.868 -0.107 0.000 1.165 68 T HN 0.658 nan 8.240 nan 0.000 0.482 69 E N 2.874 123.131 120.200 0.094 0.000 2.376 69 E HA 0.461 4.811 4.350 -0.000 0.000 0.266 69 E C -0.685 176.047 176.600 0.220 0.000 1.009 69 E CA -0.057 56.429 56.400 0.143 0.000 0.902 69 E CB 0.482 30.237 29.700 0.092 0.000 0.972 69 E HN 0.465 nan 8.360 nan 0.000 0.439 70 F N -1.156 118.746 119.950 -0.081 0.000 2.693 70 F HA 0.413 4.940 4.527 -0.000 0.000 0.309 70 F C -1.315 174.444 175.800 -0.068 0.000 1.129 70 F CA -1.189 56.761 58.000 -0.084 0.000 0.948 70 F CB 1.334 40.202 39.000 -0.220 0.000 1.315 70 F HN 0.035 nan 8.300 nan 0.000 0.447 71 T N 4.154 118.510 114.554 -0.331 0.000 2.977 71 T HA 0.427 4.777 4.350 -0.000 0.000 0.346 71 T C -2.898 171.630 174.700 -0.286 0.000 1.140 71 T CA -1.143 60.725 62.100 -0.388 0.000 1.040 71 T CB 0.978 69.768 68.868 -0.130 0.000 1.046 71 T HN 0.441 nan 8.240 nan 0.000 0.494 72 P HA 0.189 nan 4.420 nan 0.000 0.271 72 P C 0.227 177.601 177.300 0.123 0.000 1.226 72 P CA -0.182 62.922 63.100 0.007 0.000 0.765 72 P CB 0.448 32.214 31.700 0.109 0.000 0.835 73 T N -0.801 113.887 114.554 0.224 0.000 2.897 73 T HA 0.193 4.543 4.350 -0.000 0.000 0.278 73 T C 1.457 176.267 174.700 0.183 0.000 0.981 73 T CA -0.684 61.512 62.100 0.159 0.000 0.973 73 T CB 0.970 69.915 68.868 0.129 0.000 1.092 73 T HN 0.404 nan 8.240 nan 0.000 0.543 74 E N -0.023 120.248 120.200 0.118 0.000 2.153 74 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 74 E C 1.679 178.340 176.600 0.101 0.000 0.988 74 E CA 1.337 57.796 56.400 0.097 0.000 0.811 74 E CB -0.806 28.930 29.700 0.058 0.000 0.746 74 E HN 0.682 nan 8.360 nan 0.000 0.466 75 T N 0.505 115.121 114.554 0.103 0.000 3.015 75 T HA 0.004 4.353 4.350 -0.000 0.000 0.250 75 T C 0.020 174.778 174.700 0.096 0.000 1.057 75 T CA -0.257 61.891 62.100 0.080 0.000 1.066 75 T CB 0.058 68.958 68.868 0.053 0.000 0.959 75 T HN 0.014 nan 8.240 nan 0.000 0.488 76 D N 3.027 123.515 120.400 0.146 0.000 2.390 76 D HA 0.203 4.843 4.640 -0.000 0.000 0.249 76 D C 0.382 176.776 176.300 0.157 0.000 1.144 76 D CA 0.386 54.442 54.000 0.093 0.000 0.880 76 D CB 1.381 42.254 40.800 0.122 0.000 1.182 76 D HN 0.388 nan 8.370 nan 0.000 0.451 77 T N -0.204 114.368 114.554 0.030 0.000 2.859 77 T HA 0.606 4.956 4.350 -0.000 0.000 0.281 77 T C -0.615 174.098 174.700 0.022 0.000 1.005 77 T CA -0.690 61.519 62.100 0.181 0.000 1.025 77 T CB 0.819 69.795 68.868 0.180 0.000 0.977 77 T HN 0.167 nan 8.240 nan 0.000 0.458 78 Y N 0.406 120.895 120.300 0.316 0.000 2.570 78 Y HA 0.783 5.333 4.550 0.000 0.000 0.345 78 Y C 0.317 176.281 175.900 0.105 0.000 1.014 78 Y CA -0.903 57.291 58.100 0.157 0.000 1.063 78 Y CB 2.385 40.865 38.460 0.033 0.000 1.272 78 Y HN 1.192 nan 8.280 nan 0.000 0.477 79 A N 0.243 123.097 122.820 0.056 0.000 2.602 79 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 79 A C -1.906 175.585 177.584 -0.154 0.000 1.114 79 A CA -0.731 51.191 52.037 -0.193 0.000 0.683 79 A CB 1.192 19.775 19.000 -0.695 0.000 1.281 79 A HN 0.818 nan 8.150 nan 0.000 0.416 80 c N 0.648 119.143 118.600 -0.174 0.000 2.369 80 c HA 0.805 5.375 4.570 -0.000 0.000 0.322 80 c C 0.012 174.021 174.090 -0.136 0.000 1.258 80 c CA -0.452 55.800 56.329 -0.129 0.000 1.487 80 c CB 0.284 42.740 42.510 -0.089 0.000 2.165 80 c HN 0.853 nan 8.230 nan 0.000 0.483 81 R N 4.693 125.123 120.500 -0.117 0.000 2.295 81 R HA 0.731 5.071 4.340 -0.000 0.000 0.324 81 R C -1.551 174.696 176.300 -0.088 0.000 0.968 81 R CA -0.293 55.749 56.100 -0.098 0.000 0.837 81 R CB 1.161 31.410 30.300 -0.085 0.000 1.133 81 R HN 0.645 nan 8.270 nan 0.000 0.450 82 V N 4.963 124.828 119.914 -0.081 0.000 2.448 82 V HA 0.367 4.487 4.120 -0.000 0.000 0.295 82 V C -0.303 175.751 176.094 -0.066 0.000 1.025 82 V CA -0.766 61.475 62.300 -0.098 0.000 0.859 82 V CB 1.759 33.507 31.823 -0.125 0.000 0.988 82 V HN 0.662 nan 8.190 nan 0.000 0.431 83 K N 4.200 124.559 120.400 -0.068 0.000 2.307 83 K HA 0.511 4.830 4.320 -0.000 0.000 0.263 83 K C -1.278 175.329 176.600 0.012 0.000 0.973 83 K CA -0.541 55.730 56.287 -0.026 0.000 0.846 83 K CB 0.943 33.424 32.500 -0.031 0.000 1.100 83 K HN 0.914 nan 8.250 nan 0.000 0.438 84 H N 2.743 121.766 119.070 -0.078 0.000 3.046 84 H HA 0.101 4.657 4.556 -0.000 0.000 0.363 84 H C -0.268 175.058 175.328 -0.003 0.000 1.203 84 H CA -0.401 55.607 56.048 -0.065 0.000 1.169 84 H CB 1.970 31.663 29.762 -0.116 0.000 1.851 84 H HN 0.720 nan 8.280 nan 0.000 0.546 85 D N 1.458 121.531 120.400 -0.545 0.000 2.265 85 D HA -0.140 4.500 4.640 -0.000 0.000 0.208 85 D C 1.659 177.900 176.300 -0.098 0.000 0.977 85 D CA 1.603 55.444 54.000 -0.265 0.000 0.871 85 D CB 0.264 40.904 40.800 -0.268 0.000 0.925 85 D HN 0.519 nan 8.370 nan 0.000 0.485 86 S N -0.276 115.433 115.700 0.014 0.000 2.555 86 S HA -0.030 4.440 4.470 -0.000 0.000 0.230 86 S C 0.942 175.620 174.600 0.129 0.000 0.978 86 S CA 0.114 58.416 58.200 0.170 0.000 0.934 86 S CB -0.143 63.272 63.200 0.358 0.000 0.766 86 S HN 0.126 nan 8.310 nan 0.000 0.533 87 M N 0.510 120.171 119.600 0.102 0.000 2.259 87 M HA 0.624 5.104 4.480 -0.000 0.000 0.304 87 M C 0.944 177.266 176.300 0.036 0.000 1.019 87 M CA -0.443 54.898 55.300 0.069 0.000 0.922 87 M CB 2.043 34.687 32.600 0.074 0.000 1.600 87 M HN 0.024 nan 8.290 nan 0.000 0.433 88 A N 1.555 124.392 122.820 0.028 0.000 1.940 88 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 88 A C 0.796 178.389 177.584 0.015 0.000 1.176 88 A CA 1.565 53.613 52.037 0.017 0.000 0.631 88 A CB -0.037 18.973 19.000 0.017 0.000 0.814 88 A HN 0.782 nan 8.150 nan 0.000 0.446 89 E N -1.025 119.187 120.200 0.020 0.000 2.299 89 E HA 0.477 4.827 4.350 -0.000 0.000 0.265 89 E C -2.915 173.695 176.600 0.017 0.000 0.911 89 E CA -2.482 53.928 56.400 0.017 0.000 0.789 89 E CB 0.926 30.638 29.700 0.019 0.000 1.246 89 E HN 0.014 nan 8.360 nan 0.000 0.427 90 P HA 0.176 nan 4.420 nan 0.000 0.276 90 P C -0.597 176.705 177.300 0.002 0.000 1.235 90 P CA -0.170 62.930 63.100 -0.000 0.000 0.772 90 P CB 0.540 32.234 31.700 -0.011 0.000 0.871 91 K N 1.932 122.330 120.400 -0.004 0.000 2.201 91 K HA 0.393 4.713 4.320 -0.000 0.000 0.278 91 K C -0.658 175.928 176.600 -0.024 0.000 1.027 91 K CA -0.240 56.048 56.287 0.001 0.000 0.909 91 K CB 0.420 32.924 32.500 0.006 0.000 1.062 91 K HN 0.336 nan 8.250 nan 0.000 0.465 92 T N 3.230 117.774 114.554 -0.017 0.000 2.779 92 T HA 0.291 4.641 4.350 -0.000 0.000 0.280 92 T C -1.281 173.377 174.700 -0.070 0.000 0.987 92 T CA -0.728 61.316 62.100 -0.094 0.000 0.966 92 T CB 1.294 70.091 68.868 -0.117 0.000 0.933 92 T HN 0.431 nan 8.240 nan 0.000 0.442 93 V N 4.824 124.665 119.914 -0.122 0.000 2.487 93 V HA 0.623 4.743 4.120 -0.000 0.000 0.298 93 V C -1.621 174.414 176.094 -0.098 0.000 1.028 93 V CA -0.798 61.495 62.300 -0.011 0.000 0.860 93 V CB 0.829 32.684 31.823 0.053 0.000 0.991 93 V HN 0.803 nan 8.190 nan 0.000 0.427 94 Y N 4.816 125.182 120.300 0.110 0.000 2.299 94 Y HA 0.369 4.918 4.550 -0.000 0.000 0.326 94 Y C 0.087 176.124 175.900 0.229 0.000 1.164 94 Y CA 0.031 58.223 58.100 0.154 0.000 1.234 94 Y CB 0.953 39.480 38.460 0.112 0.000 1.219 94 Y HN 0.869 nan 8.280 nan 0.000 0.497 95 W N 5.487 126.893 121.300 0.177 0.000 2.397 95 W HA 0.067 4.727 4.660 -0.000 0.000 0.327 95 W C -0.451 176.174 176.519 0.175 0.000 1.421 95 W CA -0.448 56.984 57.345 0.144 0.000 1.288 95 W CB 0.138 29.666 29.460 0.113 0.000 1.312 95 W HN 0.425 nan 8.180 nan 0.000 0.559 96 D N 6.258 126.614 120.400 -0.073 0.000 2.381 96 D HA 0.131 4.771 4.640 -0.000 0.000 0.235 96 D C 1.363 177.288 176.300 -0.625 0.000 1.068 96 D CA -0.510 53.299 54.000 -0.318 0.000 0.832 96 D CB 1.104 41.856 40.800 -0.081 0.000 1.101 96 D HN 0.665 nan 8.370 nan 0.000 0.515 97 R N 2.282 122.191 120.500 -0.985 0.000 2.341 97 R HA -0.084 4.256 4.340 -0.000 0.000 0.213 97 R C -0.357 175.836 176.300 -0.178 0.000 1.082 97 R CA 1.094 56.768 56.100 -0.709 0.000 1.017 97 R CB 0.153 30.031 30.300 -0.703 0.000 0.860 97 R HN 0.187 nan 8.270 nan 0.000 0.473 98 D N -0.683 119.626 120.400 -0.152 0.000 2.929 98 D HA 0.282 4.922 4.640 -0.000 0.000 0.291 98 D C 0.842 177.137 176.300 -0.010 0.000 1.086 98 D CA 0.630 54.602 54.000 -0.045 0.000 0.971 98 D CB 0.437 41.209 40.800 -0.047 0.000 1.275 98 D HN 0.075 nan 8.370 nan 0.000 0.469 99 M N 0.000 119.585 119.600 -0.025 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.310 55.300 0.017 0.000 0.988 99 M CB 0.000 32.612 32.600 0.019 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411