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_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 0.000 176.222 176.117 0.175 0.000 1.063 1 I CA 0.000 61.354 61.300 0.090 0.000 1.566 1 I CB 0.000 38.048 38.000 0.081 0.000 1.214 2 Q N 1.299 121.204 119.800 0.176 0.000 2.375 2 Q HA 0.620 4.960 4.340 0.000 0.000 0.271 2 Q C -0.976 175.153 176.000 0.216 0.000 1.074 2 Q CA -0.902 55.057 55.803 0.260 0.000 0.808 2 Q CB 2.817 31.700 28.738 0.243 0.000 1.327 2 Q HN 0.131 nan 8.270 nan 0.000 0.441 3 K N 1.320 121.881 120.400 0.268 0.000 2.182 3 K HA 0.393 4.713 4.320 0.000 0.000 0.262 3 K C -0.373 176.316 176.600 0.147 0.000 0.957 3 K CA -0.586 55.813 56.287 0.186 0.000 0.842 3 K CB 1.915 34.523 32.500 0.181 0.000 1.099 3 K HN 0.696 nan 8.250 nan 0.000 0.438 4 T N 1.742 116.342 114.554 0.076 0.000 2.799 4 T HA 0.350 4.700 4.350 0.000 0.000 0.286 4 T C -2.420 172.268 174.700 -0.020 0.000 0.973 4 T CA -2.176 59.920 62.100 -0.005 0.000 1.035 4 T CB 0.828 69.708 68.868 0.020 0.000 0.932 4 T HN 0.269 nan 8.240 nan 0.000 0.469 5 P HA 0.190 nan 4.420 nan 0.000 0.271 5 P C -0.698 176.590 177.300 -0.021 0.000 1.216 5 P CA -0.338 62.731 63.100 -0.050 0.000 0.771 5 P CB 0.599 32.129 31.700 -0.282 0.000 0.864 6 Q N 2.447 122.261 119.800 0.023 0.000 2.235 6 Q HA 0.520 4.860 4.340 0.000 0.000 0.250 6 Q C 0.021 176.017 176.000 -0.007 0.000 0.909 6 Q CA -0.381 55.426 55.803 0.005 0.000 0.910 6 Q CB 1.522 30.264 28.738 0.006 0.000 1.223 6 Q HN 0.483 nan 8.270 nan 0.000 0.432 7 I N 1.616 122.194 120.570 0.013 0.000 2.498 7 I HA 0.313 4.483 4.170 0.000 0.000 0.290 7 I C -0.285 175.897 176.117 0.108 0.000 1.032 7 I CA -0.588 60.735 61.300 0.038 0.000 1.073 7 I CB 1.924 39.930 38.000 0.010 0.000 1.251 7 I HN 0.269 nan 8.210 nan 0.000 0.426 8 Q N 4.872 124.795 119.800 0.206 0.000 2.337 8 Q HA 0.612 4.952 4.340 0.000 0.000 0.270 8 Q C -1.392 174.847 176.000 0.399 0.000 1.043 8 Q CA -0.849 55.145 55.803 0.319 0.000 0.794 8 Q CB 3.642 32.602 28.738 0.370 0.000 1.281 8 Q HN 0.411 nan 8.270 nan 0.000 0.446 9 V N 4.004 124.133 119.914 0.358 0.000 2.350 9 V HA 0.511 4.631 4.120 0.000 0.000 0.285 9 V C -1.123 175.221 176.094 0.416 0.000 1.014 9 V CA -0.650 61.796 62.300 0.243 0.000 0.831 9 V CB -0.008 31.929 31.823 0.189 0.000 1.000 9 V HN 0.689 nan 8.190 nan 0.000 0.433 10 Y N 1.992 122.347 120.300 0.092 0.000 2.625 10 Y HA 0.829 5.379 4.550 0.000 0.000 0.338 10 Y C -0.072 175.787 175.900 -0.069 0.000 1.123 10 Y CA -1.327 56.865 58.100 0.153 0.000 1.046 10 Y CB 1.139 39.685 38.460 0.144 0.000 1.299 10 Y HN 0.513 nan 8.280 nan 0.000 0.464 11 S N 0.951 116.731 115.700 0.133 0.000 2.687 11 S HA 0.457 4.927 4.470 0.000 0.000 0.283 11 S C 0.735 175.386 174.600 0.085 0.000 1.170 11 S CA -0.542 57.658 58.200 0.000 0.000 1.008 11 S CB 2.106 65.432 63.200 0.209 0.000 1.026 11 S HN 1.005 nan 8.310 nan 0.000 0.541 12 R N 0.198 120.666 120.500 -0.054 0.000 2.062 12 R HA 0.045 4.385 4.340 0.000 0.000 0.226 12 R C 0.176 176.304 176.300 -0.287 0.000 1.125 12 R CA 0.773 56.745 56.100 -0.213 0.000 0.966 12 R CB -0.195 29.850 30.300 -0.424 0.000 0.861 12 R HN 0.769 nan 8.270 nan 0.000 0.433 13 H N 0.031 119.152 119.070 0.085 0.000 2.544 13 H HA 0.326 4.882 4.556 0.000 0.000 0.342 13 H C -2.284 173.108 175.328 0.107 0.000 1.185 13 H CA -2.834 53.258 56.048 0.072 0.000 1.264 13 H CB 0.872 30.657 29.762 0.039 0.000 1.607 13 H HN 0.043 nan 8.280 nan 0.000 0.550 14 P HA 0.028 nan 4.420 nan 0.000 0.262 14 P C -2.277 175.133 177.300 0.183 0.000 1.199 14 P CA -0.784 62.422 63.100 0.176 0.000 0.763 14 P CB -0.262 31.511 31.700 0.121 0.000 0.790 15 P HA 0.134 nan 4.420 nan 0.000 0.269 15 P C -0.550 176.841 177.300 0.152 0.000 1.215 15 P CA 0.322 63.578 63.100 0.259 0.000 0.780 15 P CB 0.910 32.906 31.700 0.492 0.000 0.898 16 E N 1.318 121.575 120.200 0.095 0.000 2.349 16 E HA 0.157 4.507 4.350 0.000 0.000 0.290 16 E C -0.898 175.715 176.600 0.022 0.000 0.901 16 E CA -0.648 55.782 56.400 0.050 0.000 0.800 16 E CB 0.768 30.482 29.700 0.023 0.000 1.303 16 E HN 0.310 nan 8.360 nan 0.000 0.397 17 N N 1.676 120.402 118.700 0.043 0.000 2.411 17 N HA 0.095 4.835 4.740 0.000 0.000 0.261 17 N C 0.962 176.476 175.510 0.006 0.000 1.248 17 N CA 1.704 54.777 53.050 0.039 0.000 0.885 17 N CB 1.148 39.668 38.487 0.056 0.000 1.062 17 N HN 0.903 nan 8.380 nan 0.000 0.471 18 G N 1.330 110.122 108.800 -0.014 0.000 2.225 18 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 18 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 18 G C 0.232 175.102 174.900 -0.050 0.000 0.988 18 G CA 0.444 45.530 45.100 -0.023 0.000 0.625 18 G HN 0.654 nan 8.290 nan 0.000 0.527 19 K N 1.534 121.891 120.400 -0.071 0.000 2.211 19 K HA 0.569 4.889 4.320 0.000 0.000 0.275 19 K C -2.509 174.009 176.600 -0.137 0.000 1.024 19 K CA -2.210 54.029 56.287 -0.080 0.000 0.887 19 K CB 1.458 33.924 32.500 -0.058 0.000 1.084 19 K HN -0.025 nan 8.250 nan 0.000 0.463 20 P HA 0.019 nan 4.420 nan 0.000 0.262 20 P C -1.063 176.167 177.300 -0.116 0.000 1.182 20 P CA 0.050 63.075 63.100 -0.126 0.000 0.761 20 P CB 0.551 32.215 31.700 -0.059 0.000 0.795 21 N N 2.443 121.034 118.700 -0.181 0.000 3.204 21 N HA 0.531 5.271 4.740 0.000 0.000 0.285 21 N C -1.560 174.029 175.510 0.132 0.000 1.536 21 N CA -0.637 52.383 53.050 -0.050 0.000 0.832 21 N CB 1.343 39.686 38.487 -0.239 0.000 1.645 21 N HN 0.108 nan 8.380 nan 0.000 0.586 22 I N 1.599 122.310 120.570 0.236 0.000 2.499 22 I HA 0.335 4.505 4.170 0.000 0.000 0.288 22 I C -0.884 175.236 176.117 0.006 0.000 1.048 22 I CA -0.788 60.626 61.300 0.190 0.000 1.062 22 I CB 2.239 40.270 38.000 0.053 0.000 1.238 22 I HN 0.324 nan 8.210 nan 0.000 0.426 23 L N 7.626 128.614 121.223 -0.393 0.000 2.264 23 L HA 0.486 4.826 4.340 0.000 0.000 0.289 23 L C -0.536 176.000 176.870 -0.558 0.000 1.044 23 L CA -0.005 54.285 54.840 -0.915 0.000 0.807 23 L CB 0.499 41.479 42.059 -1.798 0.000 1.192 23 L HN 0.465 nan 8.230 nan 0.000 0.425 24 N N 3.589 121.912 118.700 -0.628 0.000 2.473 24 N HA 0.322 5.062 4.740 0.000 0.000 0.291 24 N C -1.146 174.045 175.510 -0.532 0.000 1.083 24 N CA -0.293 52.400 53.050 -0.596 0.000 0.951 24 N CB 1.658 39.532 38.487 -1.023 0.000 1.164 24 N HN 0.605 nan 8.380 nan 0.000 0.480 25 c N 4.063 122.524 118.600 -0.232 0.000 2.316 25 c HA 0.426 4.996 4.570 0.000 0.000 0.324 25 c C -1.062 173.106 174.090 0.130 0.000 1.226 25 c CA -0.731 55.561 56.329 -0.062 0.000 1.450 25 c CB -1.295 41.183 42.510 -0.054 0.000 2.123 25 c HN 0.642 nan 8.230 nan 0.000 0.454 26 Y N 5.960 126.318 120.300 0.096 0.000 2.356 26 Y HA 0.651 5.201 4.550 0.000 0.000 0.334 26 Y C -0.672 175.337 175.900 0.183 0.000 0.958 26 Y CA -0.745 57.473 58.100 0.196 0.000 1.196 26 Y CB 1.213 39.890 38.460 0.362 0.000 1.137 26 Y HN 0.521 nan 8.280 nan 0.000 0.485 27 V N 6.603 126.530 119.914 0.021 0.000 2.384 27 V HA 0.598 4.718 4.120 0.000 0.000 0.287 27 V C -0.063 176.087 176.094 0.094 0.000 1.020 27 V CA -0.321 61.979 62.300 0.001 0.000 0.850 27 V CB 1.323 33.138 31.823 -0.012 0.000 0.987 27 V HN 0.869 nan 8.190 nan 0.000 0.436 28 T N 1.133 115.717 114.554 0.050 0.000 2.864 28 T HA 0.637 4.987 4.350 0.000 0.000 0.289 28 T C -0.174 174.659 174.700 0.222 0.000 1.082 28 T CA -0.606 61.545 62.100 0.085 0.000 1.009 28 T CB 1.837 70.556 68.868 -0.247 0.000 1.234 28 T HN 0.439 nan 8.240 nan 0.000 0.526 29 Q N -0.517 119.343 119.800 0.098 0.000 2.502 29 Q HA -0.111 4.229 4.340 0.000 0.000 0.273 29 Q C -0.789 175.310 176.000 0.164 0.000 1.127 29 Q CA 1.007 56.860 55.803 0.084 0.000 0.952 29 Q CB -2.384 26.393 28.738 0.064 0.000 1.333 29 Q HN 0.720 nan 8.270 nan 0.000 0.494 30 F N -2.148 117.873 119.950 0.118 0.000 2.579 30 F HA 0.871 5.399 4.527 0.000 0.000 0.324 30 F C -0.224 175.784 175.800 0.347 0.000 1.058 30 F CA -1.255 56.792 58.000 0.079 0.000 0.944 30 F CB 1.576 40.458 39.000 -0.198 0.000 1.245 30 F HN 0.076 nan 8.300 nan 0.000 0.477 31 H N 0.899 120.238 119.070 0.448 0.000 3.086 31 H HA 0.490 5.046 4.556 0.000 0.000 0.353 31 H C -3.169 172.440 175.328 0.469 0.000 1.134 31 H CA -1.675 54.638 56.048 0.441 0.000 1.248 31 H CB 2.831 32.770 29.762 0.295 0.000 1.878 31 H HN 0.490 nan 8.280 nan 0.000 0.527 32 P HA 0.182 nan 4.420 nan 0.000 0.277 32 P C -2.307 174.885 177.300 -0.180 0.000 1.271 32 P CA -1.635 61.057 63.100 -0.680 0.000 0.795 32 P CB 0.625 32.039 31.700 -0.475 0.000 1.101 33 P HA -0.084 nan 4.420 nan 0.000 0.233 33 P C 0.549 177.832 177.300 -0.029 0.000 1.167 33 P CA 1.055 63.845 63.100 -0.517 0.000 0.770 33 P CB -0.320 30.594 31.700 -1.310 0.000 0.837 34 H N 0.695 119.670 119.070 -0.159 0.000 2.899 34 H HA 0.336 4.892 4.556 0.000 0.000 0.303 34 H C -0.572 174.684 175.328 -0.119 0.000 1.042 34 H CA 0.123 56.092 56.048 -0.132 0.000 1.479 34 H CB 0.132 29.791 29.762 -0.173 0.000 1.493 34 H HN 0.023 nan 8.280 nan 0.000 0.534 35 I N 4.472 124.746 120.570 -0.493 0.000 2.841 35 I HA 0.166 4.336 4.170 0.000 0.000 0.298 35 I C -1.328 174.533 176.117 -0.426 0.000 1.304 35 I CA -0.591 60.469 61.300 -0.400 0.000 1.019 35 I CB 2.435 40.218 38.000 -0.361 0.000 1.282 35 I HN 0.632 nan 8.210 nan 0.000 0.432 36 E N 7.120 127.126 120.200 -0.324 0.000 2.165 36 E HA 0.564 4.914 4.350 0.000 0.000 0.266 36 E C -1.276 175.225 176.600 -0.164 0.000 0.889 36 E CA -0.515 55.751 56.400 -0.223 0.000 0.756 36 E CB 2.486 32.077 29.700 -0.182 0.000 1.131 36 E HN 0.370 nan 8.360 nan 0.000 0.411 37 I N 2.769 123.261 120.570 -0.130 0.000 2.418 37 I HA 0.231 4.401 4.170 0.000 0.000 0.287 37 I C -0.270 175.797 176.117 -0.082 0.000 1.008 37 I CA -0.542 60.694 61.300 -0.107 0.000 1.104 37 I CB 1.618 39.562 38.000 -0.093 0.000 1.264 37 I HN 0.347 nan 8.210 nan 0.000 0.438 38 Q N 6.242 125.996 119.800 -0.077 0.000 2.345 38 Q HA 0.672 5.012 4.340 0.000 0.000 0.268 38 Q C -1.134 174.828 176.000 -0.064 0.000 1.054 38 Q CA -0.901 54.864 55.803 -0.065 0.000 0.835 38 Q CB 3.212 31.915 28.738 -0.058 0.000 1.339 38 Q HN 0.520 nan 8.270 nan 0.000 0.447 39 M N 3.168 122.734 119.600 -0.057 0.000 2.321 39 M HA 0.514 4.994 4.480 0.000 0.000 0.315 39 M C -1.196 175.091 176.300 -0.022 0.000 1.052 39 M CA -0.576 54.693 55.300 -0.051 0.000 0.936 39 M CB 1.420 33.974 32.600 -0.076 0.000 1.639 39 M HN 0.401 nan 8.290 nan 0.000 0.433 40 L N 2.411 123.634 121.223 -0.000 0.000 2.362 40 L HA 0.637 4.977 4.340 0.000 0.000 0.271 40 L C -0.439 176.440 176.870 0.016 0.000 1.002 40 L CA -0.747 54.097 54.840 0.007 0.000 0.818 40 L CB 2.374 44.432 42.059 -0.000 0.000 1.298 40 L HN 0.630 nan 8.230 nan 0.000 0.420 41 K N 2.475 122.854 120.400 -0.036 0.000 2.413 41 K HA 0.309 4.629 4.320 0.000 0.000 0.257 41 K C -0.403 176.114 176.600 -0.138 0.000 0.946 41 K CA -0.525 55.649 56.287 -0.188 0.000 0.823 41 K CB 0.842 33.246 32.500 -0.160 0.000 1.109 41 K HN 0.651 nan 8.250 nan 0.000 0.427 42 N N 3.024 121.629 118.700 -0.158 0.000 2.710 42 N HA -0.233 4.507 4.740 0.000 0.000 0.249 42 N C 0.512 176.010 175.510 -0.019 0.000 1.059 42 N CA 1.587 54.594 53.050 -0.071 0.000 0.720 42 N CB -1.219 37.221 38.487 -0.077 0.000 0.983 42 N HN 1.103 nan 8.380 nan 0.000 0.544 43 G N -1.360 107.444 108.800 0.007 0.000 2.176 43 G HA2 -0.353 3.607 3.960 0.000 0.000 0.253 43 G HA3 -0.353 3.607 3.960 0.000 0.000 0.253 43 G C 0.006 174.909 174.900 0.005 0.000 0.979 43 G CA 0.753 45.867 45.100 0.024 0.000 0.641 43 G HN 0.592 nan 8.290 nan 0.000 0.530 44 K N 0.571 120.966 120.400 -0.008 0.000 2.244 44 K HA 0.470 4.790 4.320 0.000 0.000 0.260 44 K C 0.333 176.928 176.600 -0.008 0.000 0.951 44 K CA -0.844 55.438 56.287 -0.008 0.000 0.826 44 K CB 0.830 33.324 32.500 -0.010 0.000 1.108 44 K HN 0.089 nan 8.250 nan 0.000 0.433 45 K N 5.108 125.503 120.400 -0.008 0.000 2.419 45 K HA 0.059 4.379 4.320 0.000 0.000 0.282 45 K C -0.387 176.209 176.600 -0.007 0.000 1.056 45 K CA -0.076 56.204 56.287 -0.012 0.000 1.035 45 K CB 0.196 32.687 32.500 -0.016 0.000 0.921 45 K HN 0.541 nan 8.250 nan 0.000 0.472 46 I N 8.727 129.295 120.570 -0.004 0.000 2.598 46 I HA -0.020 4.150 4.170 0.000 0.000 0.284 46 I C -0.939 175.171 176.117 -0.011 0.000 1.140 46 I CA -1.433 59.870 61.300 0.005 0.000 1.420 46 I CB 0.925 38.933 38.000 0.013 0.000 1.387 46 I HN 0.669 nan 8.210 nan 0.000 0.553 47 P HA -0.157 nan 4.420 nan 0.000 0.213 47 P C 0.363 177.648 177.300 -0.025 0.000 1.170 47 P CA 1.244 64.336 63.100 -0.013 0.000 0.893 47 P CB 0.220 31.916 31.700 -0.005 0.000 0.784 48 K N 0.815 121.198 120.400 -0.028 0.000 2.296 48 K HA 0.385 4.705 4.320 0.000 0.000 0.257 48 K C -1.328 175.225 176.600 -0.079 0.000 1.088 48 K CA -0.489 55.771 56.287 -0.045 0.000 0.980 48 K CB -0.014 32.467 32.500 -0.033 0.000 1.430 48 K HN -0.205 nan 8.250 nan 0.000 0.441 49 V N 4.342 124.199 119.914 -0.095 0.000 2.417 49 V HA 0.313 4.433 4.120 0.000 0.000 0.291 49 V C -0.271 175.717 176.094 -0.177 0.000 1.024 49 V CA -0.927 61.286 62.300 -0.145 0.000 0.861 49 V CB 1.647 33.404 31.823 -0.110 0.000 0.985 49 V HN 0.634 nan 8.190 nan 0.000 0.436 50 E N 4.048 124.053 120.200 -0.325 0.000 2.313 50 E HA 0.432 4.782 4.350 0.000 0.000 0.276 50 E C -0.725 175.782 176.600 -0.156 0.000 1.031 50 E CA -0.468 55.743 56.400 -0.316 0.000 0.857 50 E CB 1.854 31.137 29.700 -0.694 0.000 1.040 50 E HN 0.468 nan 8.360 nan 0.000 0.408 51 M N 1.926 121.506 119.600 -0.034 0.000 2.197 51 M HA 0.124 4.604 4.480 0.000 0.000 0.301 51 M C -0.454 175.892 176.300 0.077 0.000 0.987 51 M CA -0.392 54.926 55.300 0.031 0.000 0.921 51 M CB 1.598 34.205 32.600 0.010 0.000 1.569 51 M HN 0.430 nan 8.290 nan 0.000 0.431 52 S N 2.209 117.981 115.700 0.120 0.000 2.603 52 S HA 0.425 4.895 4.470 0.000 0.000 0.268 52 S C -0.283 174.370 174.600 0.088 0.000 1.317 52 S CA -0.802 57.468 58.200 0.117 0.000 1.012 52 S CB 0.510 63.801 63.200 0.151 0.000 0.926 52 S HN 0.656 nan 8.310 nan 0.000 0.539 53 D N 1.320 121.761 120.400 0.069 0.000 2.357 53 D HA 0.131 4.771 4.640 0.000 0.000 0.242 53 D C 0.488 176.813 176.300 0.042 0.000 1.153 53 D CA -0.208 53.824 54.000 0.054 0.000 0.918 53 D CB 0.441 41.270 40.800 0.047 0.000 1.181 53 D HN 0.809 nan 8.370 nan 0.000 0.435 54 M N 0.631 120.263 119.600 0.054 0.000 2.248 54 M HA 0.081 4.561 4.480 0.000 0.000 0.343 54 M C -0.887 175.440 176.300 0.046 0.000 1.243 54 M CA 0.913 56.257 55.300 0.072 0.000 1.025 54 M CB 0.197 32.850 32.600 0.088 0.000 1.759 54 M HN 0.093 nan 8.290 nan 0.000 0.452 55 S N 4.387 120.051 115.700 -0.059 0.000 2.579 55 S HA 0.845 5.315 4.470 0.000 0.000 0.272 55 S C -1.258 173.220 174.600 -0.203 0.000 1.141 55 S CA -0.795 57.259 58.200 -0.243 0.000 0.843 55 S CB 1.639 64.424 63.200 -0.691 0.000 1.122 55 S HN 0.748 nan 8.310 nan 0.000 0.468 56 F N -0.796 118.991 119.950 -0.271 0.000 2.588 56 F HA 0.875 5.402 4.527 0.000 0.000 0.310 56 F C -0.214 175.590 175.800 0.008 0.000 1.082 56 F CA -0.793 57.040 58.000 -0.278 0.000 0.929 56 F CB 0.800 39.370 39.000 -0.715 0.000 1.254 56 F HN 0.422 nan 8.300 nan 0.000 0.455 57 S N 1.009 116.807 115.700 0.164 0.000 2.655 57 S HA 0.211 4.681 4.470 0.000 0.000 0.265 57 S C 1.006 175.525 174.600 -0.134 0.000 1.240 57 S CA -0.532 57.671 58.200 0.006 0.000 0.986 57 S CB 1.031 64.228 63.200 -0.005 0.000 0.985 57 S HN 0.827 nan 8.310 nan 0.000 0.562 58 K N 0.533 120.804 120.400 -0.215 0.000 2.515 58 K HA -0.077 4.243 4.320 0.000 0.000 0.196 58 K C 0.172 176.515 176.600 -0.427 0.000 1.038 58 K CA 1.286 57.369 56.287 -0.339 0.000 0.967 58 K CB -0.341 31.999 32.500 -0.267 0.000 0.780 58 K HN 0.551 nan 8.250 nan 0.000 0.483 59 D N -0.731 119.512 120.400 -0.261 0.000 2.325 59 D HA -0.086 4.554 4.640 0.000 0.000 0.225 59 D C -0.181 176.079 176.300 -0.067 0.000 1.096 59 D CA -0.341 53.534 54.000 -0.209 0.000 0.844 59 D CB -0.507 40.253 40.800 -0.066 0.000 0.925 59 D HN 0.531 nan 8.370 nan 0.000 0.513 60 W N -0.076 121.249 121.300 0.041 0.000 1.277 60 W HA -0.293 4.367 4.660 0.000 0.000 0.236 60 W C 0.469 176.827 176.519 -0.268 0.000 0.973 60 W CA 0.424 57.712 57.345 -0.095 0.000 0.390 60 W CB -2.166 27.192 29.460 -0.170 0.000 1.977 60 W HN 0.205 nan 8.180 nan 0.000 1.223 61 S N 0.876 116.592 115.700 0.027 0.000 2.580 61 S HA 0.634 5.104 4.470 0.000 0.000 0.274 61 S C -0.263 174.222 174.600 -0.191 0.000 1.329 61 S CA -0.611 57.563 58.200 -0.044 0.000 1.036 61 S CB 0.879 64.093 63.200 0.024 0.000 0.919 61 S HN 0.074 nan 8.310 nan 0.000 0.515 62 F N 1.643 121.448 119.950 -0.241 0.000 2.378 62 F HA 0.601 5.128 4.527 0.000 0.000 0.325 62 F C 0.149 175.557 175.800 -0.652 0.000 1.097 62 F CA -0.552 57.163 58.000 -0.475 0.000 1.079 62 F CB 1.002 39.579 39.000 -0.705 0.000 1.240 62 F HN 0.775 nan 8.300 nan 0.000 0.519 63 Y N -0.127 120.093 120.300 -0.134 0.000 2.552 63 Y HA 0.783 5.333 4.550 0.000 0.000 0.337 63 Y C -1.885 174.184 175.900 0.280 0.000 1.094 63 Y CA -1.682 56.467 58.100 0.082 0.000 1.028 63 Y CB 1.130 39.603 38.460 0.022 0.000 1.321 63 Y HN 0.345 nan 8.280 nan 0.000 0.456 64 I N 3.858 124.721 120.570 0.489 0.000 2.619 64 I HA 0.349 4.519 4.170 0.000 0.000 0.292 64 I C -1.554 174.810 176.117 0.411 0.000 1.100 64 I CA -0.767 60.752 61.300 0.365 0.000 1.043 64 I CB 2.246 40.423 38.000 0.295 0.000 1.239 64 I HN 0.737 nan 8.210 nan 0.000 0.420 65 L N 6.094 127.549 121.223 0.386 0.000 2.287 65 L HA 0.810 5.150 4.340 0.000 0.000 0.287 65 L C -0.311 176.691 176.870 0.221 0.000 1.022 65 L CA -0.053 55.002 54.840 0.358 0.000 0.814 65 L CB 1.295 43.537 42.059 0.304 0.000 1.217 65 L HN 0.684 nan 8.230 nan 0.000 0.420 66 A N 4.969 127.881 122.820 0.154 0.000 2.337 66 A HA 0.821 5.141 4.320 0.000 0.000 0.329 66 A C -1.081 176.537 177.584 0.058 0.000 1.146 66 A CA -0.391 51.689 52.037 0.072 0.000 0.800 66 A CB 0.639 19.643 19.000 0.007 0.000 1.220 66 A HN 0.970 nan 8.150 nan 0.000 0.472 67 H N -0.322 118.695 119.070 -0.088 0.000 3.037 67 H HA 0.813 5.369 4.556 0.000 0.000 0.355 67 H C -1.799 173.458 175.328 -0.119 0.000 1.263 67 H CA -0.201 55.760 56.048 -0.145 0.000 1.129 67 H CB 1.560 31.240 29.762 -0.137 0.000 1.861 67 H HN 0.685 nan 8.280 nan 0.000 0.546 68 T N 0.552 115.021 114.554 -0.142 0.000 2.853 68 T HA 0.224 4.574 4.350 0.000 0.000 0.311 68 T C -1.252 173.450 174.700 0.003 0.000 1.307 68 T CA -0.707 61.309 62.100 -0.141 0.000 1.019 68 T CB 1.677 70.462 68.868 -0.139 0.000 1.264 68 T HN 0.667 nan 8.240 nan 0.000 0.497 69 E N 2.033 122.262 120.200 0.048 0.000 2.373 69 E HA 0.503 4.853 4.350 0.000 0.000 0.267 69 E C -0.724 175.995 176.600 0.199 0.000 1.032 69 E CA -0.182 56.290 56.400 0.120 0.000 0.889 69 E CB 0.615 30.361 29.700 0.077 0.000 0.984 69 E HN 0.453 nan 8.360 nan 0.000 0.425 70 F N -1.557 118.326 119.950 -0.111 0.000 2.719 70 F HA 0.413 4.940 4.527 0.000 0.000 0.309 70 F C -1.506 174.217 175.800 -0.129 0.000 1.138 70 F CA -1.106 56.806 58.000 -0.145 0.000 0.943 70 F CB 1.304 40.090 39.000 -0.357 0.000 1.304 70 F HN 0.098 nan 8.300 nan 0.000 0.445 71 T N 4.136 118.462 114.554 -0.380 0.000 2.934 71 T HA 0.456 4.806 4.350 0.000 0.000 0.328 71 T C -2.900 171.588 174.700 -0.353 0.000 1.068 71 T CA -1.115 60.724 62.100 -0.436 0.000 1.018 71 T CB 1.234 70.013 68.868 -0.148 0.000 1.009 71 T HN 0.469 nan 8.240 nan 0.000 0.471 72 P HA 0.232 nan 4.420 nan 0.000 0.269 72 P C 0.002 177.372 177.300 0.117 0.000 1.209 72 P CA -0.137 62.931 63.100 -0.055 0.000 0.776 72 P CB 0.583 32.325 31.700 0.070 0.000 0.876 73 T N -2.138 112.576 114.554 0.266 0.000 2.927 73 T HA 0.276 4.626 4.350 0.000 0.000 0.286 73 T C 1.262 176.084 174.700 0.203 0.000 1.040 73 T CA -0.699 61.510 62.100 0.182 0.000 1.010 73 T CB 1.257 70.215 68.868 0.149 0.000 1.177 73 T HN 0.397 nan 8.240 nan 0.000 0.546 74 E N 0.016 120.292 120.200 0.126 0.000 2.204 74 E HA -0.097 4.253 4.350 0.000 0.000 0.194 74 E C 1.589 178.249 176.600 0.100 0.000 0.989 74 E CA 1.238 57.696 56.400 0.097 0.000 0.824 74 E CB -0.699 29.033 29.700 0.054 0.000 0.756 74 E HN 0.660 nan 8.360 nan 0.000 0.477 75 T N 0.532 115.148 114.554 0.103 0.000 3.023 75 T HA 0.001 4.351 4.350 0.000 0.000 0.249 75 T C 0.015 174.762 174.700 0.077 0.000 1.050 75 T CA -0.155 61.987 62.100 0.071 0.000 1.088 75 T CB 0.084 68.980 68.868 0.046 0.000 0.946 75 T HN 0.021 nan 8.240 nan 0.000 0.480 76 D N 3.021 123.494 120.400 0.121 0.000 2.348 76 D HA 0.204 4.844 4.640 0.000 0.000 0.253 76 D C 0.337 176.679 176.300 0.070 0.000 1.161 76 D CA 0.263 54.281 54.000 0.029 0.000 0.876 76 D CB 1.387 42.181 40.800 -0.011 0.000 1.160 76 D HN 0.365 nan 8.370 nan 0.000 0.459 77 T N 0.289 114.821 114.554 -0.037 0.000 2.837 77 T HA 0.519 4.869 4.350 0.000 0.000 0.285 77 T C -0.591 174.077 174.700 -0.053 0.000 0.984 77 T CA -0.567 61.592 62.100 0.098 0.000 1.049 77 T CB 0.523 69.443 68.868 0.086 0.000 0.947 77 T HN 0.159 nan 8.240 nan 0.000 0.472 78 Y N 1.011 121.511 120.300 0.333 0.000 2.446 78 Y HA 0.709 5.260 4.550 0.000 0.000 0.345 78 Y C 0.301 176.340 175.900 0.230 0.000 0.984 78 Y CA -0.909 57.317 58.100 0.210 0.000 1.058 78 Y CB 2.336 40.841 38.460 0.075 0.000 1.220 78 Y HN 1.161 nan 8.280 nan 0.000 0.455 79 A N 1.146 124.098 122.820 0.220 0.000 2.587 79 A HA 0.712 5.032 4.320 0.000 0.000 0.293 79 A C -1.735 175.831 177.584 -0.029 0.000 1.087 79 A CA -0.745 51.325 52.037 0.056 0.000 0.692 79 A CB 1.246 20.181 19.000 -0.108 0.000 1.291 79 A HN 0.847 nan 8.150 nan 0.000 0.407 80 c N 1.024 119.576 118.600 -0.081 0.000 2.417 80 c HA 0.878 5.448 4.570 0.000 0.000 0.324 80 c C -0.118 173.904 174.090 -0.112 0.000 1.240 80 c CA -0.445 55.835 56.329 -0.082 0.000 1.632 80 c CB 0.699 43.173 42.510 -0.060 0.000 2.241 80 c HN 0.899 nan 8.230 nan 0.000 0.499 81 R N 4.599 125.040 120.500 -0.098 0.000 2.483 81 R HA 0.712 5.052 4.340 0.000 0.000 0.303 81 R C -1.844 174.400 176.300 -0.092 0.000 0.987 81 R CA -0.316 55.724 56.100 -0.100 0.000 0.881 81 R CB 1.516 31.763 30.300 -0.089 0.000 1.177 81 R HN 0.656 nan 8.270 nan 0.000 0.451 82 V N 4.438 124.295 119.914 -0.096 0.000 2.495 82 V HA 0.443 4.563 4.120 0.000 0.000 0.298 82 V C -0.285 175.754 176.094 -0.091 0.000 1.031 82 V CA -0.787 61.447 62.300 -0.111 0.000 0.871 82 V CB 1.849 33.590 31.823 -0.137 0.000 0.988 82 V HN 0.632 nan 8.190 nan 0.000 0.432 83 K N 3.531 123.873 120.400 -0.096 0.000 2.270 83 K HA 0.569 4.889 4.320 0.000 0.000 0.255 83 K C -1.409 175.164 176.600 -0.045 0.000 0.936 83 K CA -0.607 55.640 56.287 -0.066 0.000 0.809 83 K CB 1.313 33.767 32.500 -0.077 0.000 1.131 83 K HN 0.923 nan 8.250 nan 0.000 0.427 84 H N 2.174 121.169 119.070 -0.126 0.000 3.064 84 H HA 0.086 4.642 4.556 0.000 0.000 0.352 84 H C -0.426 174.873 175.328 -0.048 0.000 1.260 84 H CA -0.384 55.592 56.048 -0.120 0.000 1.160 84 H CB 2.078 31.747 29.762 -0.155 0.000 1.879 84 H HN 0.696 nan 8.280 nan 0.000 0.544 85 D N 1.213 121.405 120.400 -0.348 0.000 2.218 85 D HA -0.142 4.498 4.640 0.000 0.000 0.204 85 D C 1.841 178.186 176.300 0.075 0.000 0.976 85 D CA 1.698 55.626 54.000 -0.120 0.000 0.853 85 D CB 0.069 40.763 40.800 -0.176 0.000 0.939 85 D HN 0.542 nan 8.370 nan 0.000 0.481 86 S N -0.471 115.420 115.700 0.319 0.000 2.474 86 S HA -0.070 4.400 4.470 0.000 0.000 0.235 86 S C 1.004 175.686 174.600 0.137 0.000 0.997 86 S CA 0.292 58.642 58.200 0.249 0.000 0.949 86 S CB -0.180 63.194 63.200 0.289 0.000 0.766 86 S HN 0.131 nan 8.310 nan 0.000 0.517 87 M N 0.840 120.511 119.600 0.119 0.000 2.181 87 M HA 0.602 5.082 4.480 0.000 0.000 0.323 87 M C 1.116 177.440 176.300 0.039 0.000 1.004 87 M CA -0.313 55.023 55.300 0.061 0.000 0.941 87 M CB 1.915 34.541 32.600 0.043 0.000 1.579 87 M HN 0.096 nan 8.290 nan 0.000 0.427 88 A N 2.303 125.140 122.820 0.029 0.000 1.927 88 A HA -0.080 4.240 4.320 0.000 0.000 0.220 88 A C 0.823 178.414 177.584 0.011 0.000 1.185 88 A CA 1.642 53.690 52.037 0.018 0.000 0.639 88 A CB -0.071 18.939 19.000 0.017 0.000 0.820 88 A HN 0.784 nan 8.150 nan 0.000 0.451 89 E N -1.096 119.109 120.200 0.009 0.000 2.299 89 E HA 0.491 4.841 4.350 0.000 0.000 0.265 89 E C -2.818 173.780 176.600 -0.004 0.000 0.911 89 E CA -2.429 53.972 56.400 0.002 0.000 0.789 89 E CB 0.736 30.438 29.700 0.002 0.000 1.246 89 E HN 0.057 nan 8.360 nan 0.000 0.427 90 P HA 0.124 nan 4.420 nan 0.000 0.269 90 P C -0.640 176.641 177.300 -0.032 0.000 1.215 90 P CA -0.088 62.996 63.100 -0.027 0.000 0.780 90 P CB 0.571 32.250 31.700 -0.036 0.000 0.898 91 K N 0.787 121.159 120.400 -0.046 0.000 2.244 91 K HA 0.465 4.785 4.320 0.000 0.000 0.260 91 K C -0.835 175.713 176.600 -0.086 0.000 0.951 91 K CA -0.343 55.912 56.287 -0.053 0.000 0.826 91 K CB 0.744 33.217 32.500 -0.044 0.000 1.108 91 K HN 0.317 nan 8.250 nan 0.000 0.433 92 T N 2.697 117.182 114.554 -0.115 0.000 2.859 92 T HA 0.422 4.772 4.350 0.000 0.000 0.281 92 T C -1.349 173.194 174.700 -0.262 0.000 1.005 92 T CA -0.692 61.278 62.100 -0.217 0.000 1.025 92 T CB 1.395 70.087 68.868 -0.294 0.000 0.977 92 T HN 0.439 nan 8.240 nan 0.000 0.458 93 V N 3.767 123.510 119.914 -0.286 0.000 2.686 93 V HA 0.645 4.765 4.120 0.000 0.000 0.306 93 V C -1.911 174.058 176.094 -0.208 0.000 1.065 93 V CA -0.865 61.312 62.300 -0.205 0.000 0.894 93 V CB 1.292 33.098 31.823 -0.028 0.000 1.004 93 V HN 0.809 nan 8.190 nan 0.000 0.424 94 Y N 4.266 124.631 120.300 0.108 0.000 2.301 94 Y HA 0.460 5.010 4.550 0.000 0.000 0.325 94 Y C 0.069 176.105 175.900 0.227 0.000 1.203 94 Y CA 0.028 58.219 58.100 0.152 0.000 1.255 94 Y CB 0.997 39.523 38.460 0.109 0.000 1.232 94 Y HN 0.884 nan 8.280 nan 0.000 0.501 95 W N 4.605 126.048 121.300 0.238 0.000 2.210 95 W HA 0.212 4.872 4.660 0.000 0.000 0.330 95 W C -0.739 175.889 176.519 0.181 0.000 1.334 95 W CA -0.542 56.907 57.345 0.174 0.000 1.227 95 W CB 0.448 30.002 29.460 0.157 0.000 1.178 95 W HN 0.420 nan 8.180 nan 0.000 0.560 96 D N 5.720 125.981 120.400 -0.231 0.000 2.505 96 D HA 0.142 4.782 4.640 0.000 0.000 0.250 96 D C 1.293 177.193 176.300 -0.667 0.000 1.164 96 D CA -0.516 53.239 54.000 -0.408 0.000 0.870 96 D CB 1.201 41.938 40.800 -0.105 0.000 1.160 96 D HN 0.665 nan 8.370 nan 0.000 0.549 97 R N 2.479 122.392 120.500 -0.979 0.000 2.120 97 R HA -0.094 4.246 4.340 0.000 0.000 0.234 97 R C 0.195 176.396 176.300 -0.166 0.000 1.123 97 R CA 1.033 56.750 56.100 -0.638 0.000 0.975 97 R CB -0.079 29.866 30.300 -0.592 0.000 0.866 97 R HN 0.134 nan 8.270 nan 0.000 0.446 98 D N 0.286 120.590 120.400 -0.160 0.000 2.371 98 D HA 0.064 4.704 4.640 0.000 0.000 0.221 98 D C 0.531 176.823 176.300 -0.014 0.000 0.986 98 D CA 1.029 54.994 54.000 -0.058 0.000 0.899 98 D CB 0.150 40.913 40.800 -0.060 0.000 0.902 98 D HN 0.336 nan 8.370 nan 0.000 0.530 99 M N 0.000 119.599 119.600 -0.002 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.332 55.300 0.053 0.000 0.988 99 M CB 0.000 32.626 32.600 0.044 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411