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 1hhg_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.299 176.300 -0.001 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.604 32.600 0.007 0.000 1.302 1 I N 2.964 123.518 120.570 -0.028 0.000 2.692 1 I HA 0.129 4.299 4.170 0.000 0.000 0.284 1 I C -0.074 176.082 176.117 0.064 0.000 1.159 1 I CA 0.686 61.973 61.300 -0.021 0.000 1.423 1 I CB 0.888 38.811 38.000 -0.130 0.000 1.380 1 I HN 0.713 nan 8.210 nan 0.000 0.580 2 Q N 6.765 126.630 119.800 0.109 0.000 2.275 2 Q HA 0.441 4.781 4.340 0.000 0.000 0.258 2 Q C -1.265 174.859 176.000 0.206 0.000 0.960 2 Q CA -0.738 55.178 55.803 0.189 0.000 0.801 2 Q CB 2.611 31.425 28.738 0.127 0.000 1.302 2 Q HN 0.571 nan 8.270 nan 0.000 0.433 3 R N 1.151 121.834 120.500 0.304 0.000 2.534 3 R HA 0.476 4.816 4.340 0.000 0.000 0.301 3 R C -0.693 175.750 176.300 0.239 0.000 0.961 3 R CA -0.606 55.635 56.100 0.235 0.000 0.871 3 R CB 2.020 32.452 30.300 0.220 0.000 1.170 3 R HN 0.431 nan 8.270 nan 0.000 0.446 4 T N 4.622 119.271 114.554 0.157 0.000 2.884 4 T HA 0.173 4.523 4.350 0.000 0.000 0.298 4 T C -2.086 172.642 174.700 0.048 0.000 0.998 4 T CA -1.171 60.986 62.100 0.096 0.000 1.124 4 T CB 0.730 69.648 68.868 0.084 0.000 0.931 4 T HN 0.328 nan 8.240 nan 0.000 0.531 5 P HA 0.214 nan 4.420 nan 0.000 0.276 5 P C -0.452 176.864 177.300 0.026 0.000 1.243 5 P CA -0.471 62.631 63.100 0.004 0.000 0.768 5 P CB 0.638 32.202 31.700 -0.226 0.000 0.856 6 K N 3.262 123.703 120.400 0.069 0.000 2.237 6 K HA 0.461 4.781 4.320 0.000 0.000 0.270 6 K C 0.185 176.820 176.600 0.059 0.000 1.015 6 K CA -0.340 55.986 56.287 0.064 0.000 0.949 6 K CB 0.546 33.093 32.500 0.078 0.000 0.976 6 K HN 0.457 nan 8.250 nan 0.000 0.472 7 I N 1.993 122.610 120.570 0.078 0.000 2.533 7 I HA 0.183 4.353 4.170 0.000 0.000 0.290 7 I C -0.729 175.494 176.117 0.176 0.000 1.056 7 I CA -0.681 60.677 61.300 0.097 0.000 1.057 7 I CB 2.084 40.112 38.000 0.046 0.000 1.240 7 I HN 0.414 nan 8.210 nan 0.000 0.423 8 Q N 4.965 124.936 119.800 0.284 0.000 2.292 8 Q HA 0.522 4.862 4.340 0.000 0.000 0.270 8 Q C -1.352 174.905 176.000 0.429 0.000 1.024 8 Q CA -0.634 55.398 55.803 0.382 0.000 0.768 8 Q CB 3.631 32.648 28.738 0.465 0.000 1.250 8 Q HN 0.503 nan 8.270 nan 0.000 0.447 9 V N 4.806 124.925 119.914 0.342 0.000 2.417 9 V HA 0.741 4.862 4.120 0.000 0.000 0.291 9 V C -1.694 174.613 176.094 0.355 0.000 1.024 9 V CA -0.113 62.292 62.300 0.174 0.000 0.861 9 V CB 0.568 32.463 31.823 0.120 0.000 0.985 9 V HN 0.756 nan 8.190 nan 0.000 0.436 10 Y N 2.691 123.056 120.300 0.108 0.000 2.853 10 Y HA 0.866 5.416 4.550 0.000 0.000 0.326 10 Y C -0.319 175.555 175.900 -0.044 0.000 1.384 10 Y CA -0.633 57.579 58.100 0.186 0.000 1.077 10 Y CB 0.807 39.372 38.460 0.176 0.000 1.395 10 Y HN 0.702 nan 8.280 nan 0.000 0.451 11 S N -0.057 115.791 115.700 0.247 0.000 2.689 11 S HA 0.517 4.987 4.470 0.000 0.000 0.306 11 S C 0.488 175.218 174.600 0.217 0.000 1.104 11 S CA -0.668 57.601 58.200 0.114 0.000 0.973 11 S CB 2.413 65.772 63.200 0.265 0.000 1.121 11 S HN 0.974 nan 8.310 nan 0.000 0.523 12 R N 0.062 120.630 120.500 0.114 0.000 2.062 12 R HA 0.044 4.384 4.340 0.000 0.000 0.229 12 R C 0.099 176.332 176.300 -0.112 0.000 1.128 12 R CA 0.947 57.008 56.100 -0.064 0.000 0.960 12 R CB -0.212 29.942 30.300 -0.242 0.000 0.855 12 R HN 0.744 nan 8.270 nan 0.000 0.432 13 H N -0.168 118.996 119.070 0.156 0.000 2.616 13 H HA 0.321 4.877 4.556 0.000 0.000 0.353 13 H C -2.288 173.131 175.328 0.151 0.000 1.170 13 H CA -2.707 53.414 56.048 0.121 0.000 1.212 13 H CB 1.174 30.991 29.762 0.092 0.000 1.653 13 H HN 0.002 nan 8.280 nan 0.000 0.537 14 P HA -0.085 nan 4.420 nan 0.000 0.259 14 P C -0.693 176.729 177.300 0.204 0.000 1.155 14 P CA 0.389 63.611 63.100 0.203 0.000 0.759 14 P CB 0.216 31.999 31.700 0.137 0.000 0.753 15 A N 4.262 127.239 122.820 0.260 0.000 2.395 15 A HA 0.141 4.461 4.320 0.000 0.000 0.286 15 A C 0.243 177.915 177.584 0.146 0.000 1.193 15 A CA 0.007 52.203 52.037 0.265 0.000 0.852 15 A CB -0.255 19.057 19.000 0.519 0.000 1.118 15 A HN 0.502 nan 8.150 nan 0.000 0.524 16 E N 2.897 123.144 120.200 0.079 0.000 2.155 16 E HA 0.166 4.516 4.350 0.000 0.000 0.264 16 E C -0.742 175.869 176.600 0.019 0.000 0.886 16 E CA -0.944 55.480 56.400 0.041 0.000 0.752 16 E CB 1.086 30.796 29.700 0.017 0.000 1.133 16 E HN 0.687 nan 8.360 nan 0.000 0.414 17 N N 1.082 119.801 118.700 0.031 0.000 2.454 17 N HA 0.043 4.783 4.740 0.000 0.000 0.254 17 N C 1.076 176.583 175.510 -0.005 0.000 1.228 17 N CA 1.264 54.329 53.050 0.026 0.000 0.900 17 N CB 1.117 39.630 38.487 0.043 0.000 1.089 17 N HN 0.886 nan 8.380 nan 0.000 0.449 18 G N 0.686 109.473 108.800 -0.021 0.000 2.205 18 G HA2 -0.283 3.677 3.960 0.000 0.000 0.261 18 G HA3 -0.283 3.677 3.960 0.000 0.000 0.261 18 G C -0.089 174.778 174.900 -0.054 0.000 0.980 18 G CA 0.298 45.381 45.100 -0.028 0.000 0.632 18 G HN 0.558 nan 8.290 nan 0.000 0.533 19 K N 0.675 121.028 120.400 -0.080 0.000 2.208 19 K HA 0.614 4.934 4.320 0.000 0.000 0.247 19 K C 0.001 176.510 176.600 -0.151 0.000 0.953 19 K CA -0.547 55.684 56.287 -0.093 0.000 0.837 19 K CB 1.666 34.122 32.500 -0.074 0.000 1.131 19 K HN 0.096 nan 8.250 nan 0.000 0.431 20 S N 1.796 117.421 115.700 -0.125 0.000 2.549 20 S HA 0.089 4.559 4.470 0.000 0.000 0.283 20 S C 0.007 174.552 174.600 -0.090 0.000 1.320 20 S CA -0.193 57.925 58.200 -0.137 0.000 1.058 20 S CB 0.108 63.258 63.200 -0.083 0.000 0.882 20 S HN 0.590 nan 8.310 nan 0.000 0.498 21 N N 0.214 118.847 118.700 -0.112 0.000 3.344 21 N HA 0.517 5.257 4.740 0.000 0.000 0.296 21 N C -2.119 173.521 175.510 0.215 0.000 1.571 21 N CA -0.779 52.354 53.050 0.138 0.000 0.844 21 N CB 0.601 39.086 38.487 -0.003 0.000 1.718 21 N HN 0.365 nan 8.380 nan 0.000 0.589 22 F N 0.724 120.792 119.950 0.198 0.000 2.507 22 F HA 0.489 5.016 4.527 0.000 0.000 0.325 22 F C -0.054 175.741 175.800 -0.008 0.000 1.116 22 F CA -0.764 57.328 58.000 0.153 0.000 0.930 22 F CB 1.481 40.500 39.000 0.033 0.000 1.146 22 F HN 0.251 nan 8.300 nan 0.000 0.447 23 L N 5.586 126.683 121.223 -0.210 0.000 2.312 23 L HA 0.377 4.717 4.340 0.000 0.000 0.287 23 L C -0.493 176.133 176.870 -0.406 0.000 1.091 23 L CA -0.039 54.311 54.840 -0.816 0.000 0.846 23 L CB -0.748 40.458 42.059 -1.422 0.000 1.219 23 L HN 0.410 nan 8.230 nan 0.000 0.439 24 N N 3.574 121.993 118.700 -0.468 0.000 2.508 24 N HA 0.352 5.092 4.740 0.000 0.000 0.285 24 N C -0.997 174.227 175.510 -0.477 0.000 1.144 24 N CA -0.328 52.441 53.050 -0.469 0.000 0.978 24 N CB 1.566 39.546 38.487 -0.845 0.000 1.180 24 N HN 0.596 nan 8.380 nan 0.000 0.484 25 c N 3.338 121.847 118.600 -0.151 0.000 2.789 25 c HA 0.327 4.897 4.570 0.000 0.000 0.324 25 c C -1.151 173.071 174.090 0.220 0.000 1.042 25 c CA -0.820 55.510 56.329 0.001 0.000 1.396 25 c CB -1.458 41.041 42.510 -0.019 0.000 1.870 25 c HN 0.665 nan 8.230 nan 0.000 0.470 26 Y N 6.469 126.877 120.300 0.179 0.000 2.383 26 Y HA 0.569 5.119 4.550 0.000 0.000 0.344 26 Y C 0.059 176.113 175.900 0.257 0.000 0.986 26 Y CA -0.342 57.932 58.100 0.289 0.000 1.175 26 Y CB 1.071 39.770 38.460 0.397 0.000 1.152 26 Y HN 0.647 nan 8.280 nan 0.000 0.511 27 V N 3.627 123.534 119.914 -0.012 0.000 2.483 27 V HA 0.909 5.029 4.120 0.000 0.000 0.295 27 V C -0.432 175.641 176.094 -0.036 0.000 1.035 27 V CA -0.417 61.866 62.300 -0.028 0.000 0.896 27 V CB 0.906 32.680 31.823 -0.081 0.000 0.986 27 V HN 0.830 nan 8.190 nan 0.000 0.447 28 S N 1.399 117.118 115.700 0.033 0.000 2.607 28 S HA 0.875 5.345 4.470 0.000 0.000 0.273 28 S C 0.583 175.278 174.600 0.157 0.000 1.148 28 S CA 0.016 58.230 58.200 0.024 0.000 0.833 28 S CB 1.342 64.411 63.200 -0.218 0.000 1.130 28 S HN 2.557 nan 8.310 nan 0.000 0.470 29 G N 0.158 108.992 108.800 0.058 0.000 2.176 29 G HA2 -0.193 3.767 3.960 0.000 0.000 0.253 29 G HA3 -0.193 3.767 3.960 0.000 0.000 0.253 29 G C -0.138 174.830 174.900 0.114 0.000 0.979 29 G CA 0.319 45.464 45.100 0.075 0.000 0.641 29 G HN 1.580 nan 8.290 nan 0.000 0.530 30 F N 0.012 119.983 119.950 0.034 0.000 2.370 30 F HA 0.898 5.425 4.527 0.000 0.000 0.319 30 F C 0.276 176.221 175.800 0.242 0.000 1.129 30 F CA -1.540 56.465 58.000 0.007 0.000 1.109 30 F CB 0.954 39.743 39.000 -0.351 0.000 1.262 30 F HN 0.199 nan 8.300 nan 0.000 0.534 31 H N 0.558 119.953 119.070 0.541 0.000 3.140 31 H HA 0.270 4.826 4.556 0.000 0.000 0.336 31 H C -3.025 172.603 175.328 0.499 0.000 1.142 31 H CA -1.500 54.848 56.048 0.499 0.000 1.308 31 H CB 2.777 32.678 29.762 0.231 0.000 1.970 31 H HN 0.470 nan 8.280 nan 0.000 0.521 32 P HA -0.005 nan 4.420 nan 0.000 0.272 32 P C 0.690 178.167 177.300 0.295 0.000 1.254 32 P CA 0.072 63.344 63.100 0.286 0.000 0.795 32 P CB 0.894 32.709 31.700 0.191 0.000 1.022 33 S N -0.840 114.824 115.700 -0.061 0.000 2.372 33 S HA -0.180 4.290 4.470 0.000 0.000 0.227 33 S C 0.749 175.366 174.600 0.028 0.000 1.044 33 S CA 1.156 59.136 58.200 -0.367 0.000 1.050 33 S CB -1.202 61.556 63.200 -0.736 0.000 0.901 33 S HN 0.547 nan 8.310 nan 0.000 0.447 34 D N 1.736 122.134 120.400 -0.004 0.000 2.570 34 D HA 0.261 4.901 4.640 0.000 0.000 0.243 34 D C -0.463 175.852 176.300 0.026 0.000 1.171 34 D CA 0.879 54.866 54.000 -0.021 0.000 0.879 34 D CB 0.188 40.950 40.800 -0.063 0.000 1.143 34 D HN 0.329 nan 8.370 nan 0.000 0.511 35 I N 1.632 122.173 120.570 -0.049 0.000 2.842 35 I HA 0.161 4.331 4.170 0.000 0.000 0.297 35 I C -1.307 174.716 176.117 -0.157 0.000 1.380 35 I CA -0.636 60.586 61.300 -0.130 0.000 1.018 35 I CB 2.025 39.719 38.000 -0.509 0.000 1.311 35 I HN 0.128 nan 8.210 nan 0.000 0.439 36 E N 5.676 125.771 120.200 -0.174 0.000 2.187 36 E HA 0.635 4.985 4.350 0.000 0.000 0.268 36 E C -1.574 174.858 176.600 -0.280 0.000 0.896 36 E CA -0.808 55.486 56.400 -0.177 0.000 0.766 36 E CB 2.919 32.546 29.700 -0.121 0.000 1.142 36 E HN 0.267 nan 8.360 nan 0.000 0.408 37 V N 3.254 122.924 119.914 -0.406 0.000 2.612 37 V HA 0.272 4.392 4.120 0.000 0.000 0.301 37 V C -0.875 174.944 176.094 -0.458 0.000 1.059 37 V CA -0.898 61.056 62.300 -0.577 0.000 0.886 37 V CB 2.041 33.165 31.823 -1.165 0.000 1.007 37 V HN 0.663 nan 8.190 nan 0.000 0.426 38 D N 3.912 124.151 120.400 -0.268 0.000 2.342 38 D HA 0.602 5.242 4.640 0.000 0.000 0.243 38 D C -0.722 175.507 176.300 -0.118 0.000 1.019 38 D CA -0.340 53.571 54.000 -0.148 0.000 0.864 38 D CB 3.039 43.787 40.800 -0.086 0.000 1.315 38 D HN 0.301 nan 8.370 nan 0.000 0.468 39 L N 1.970 123.154 121.223 -0.065 0.000 2.295 39 L HA 0.467 4.807 4.340 0.000 0.000 0.285 39 L C -0.422 176.448 176.870 -0.001 0.000 1.035 39 L CA -0.675 54.138 54.840 -0.045 0.000 0.806 39 L CB 1.071 43.096 42.059 -0.056 0.000 1.214 39 L HN 0.120 nan 8.230 nan 0.000 0.426 40 L N 3.737 124.980 121.223 0.032 0.000 2.346 40 L HA 0.548 4.888 4.340 0.000 0.000 0.274 40 L C -0.388 176.533 176.870 0.085 0.000 1.007 40 L CA -0.660 54.205 54.840 0.041 0.000 0.818 40 L CB 1.952 44.021 42.059 0.017 0.000 1.284 40 L HN 0.471 nan 8.230 nan 0.000 0.424 41 K N 3.145 123.562 120.400 0.028 0.000 2.425 41 K HA 0.299 4.619 4.320 0.000 0.000 0.259 41 K C -0.476 176.038 176.600 -0.144 0.000 0.978 41 K CA -0.437 55.776 56.287 -0.124 0.000 0.883 41 K CB 0.538 33.038 32.500 0.001 0.000 1.110 41 K HN 0.644 nan 8.250 nan 0.000 0.436 42 N N 3.562 122.143 118.700 -0.198 0.000 2.738 42 N HA -0.222 4.518 4.740 0.000 0.000 0.249 42 N C 0.595 176.071 175.510 -0.056 0.000 1.047 42 N CA 1.404 54.385 53.050 -0.115 0.000 0.707 42 N CB -1.239 37.182 38.487 -0.109 0.000 0.937 42 N HN 1.115 nan 8.380 nan 0.000 0.545 43 G N -0.243 108.535 108.800 -0.037 0.000 2.990 43 G HA2 -0.414 3.546 3.960 0.000 0.000 0.225 43 G HA3 -0.414 3.546 3.960 0.000 0.000 0.225 43 G C -0.043 174.847 174.900 -0.016 0.000 1.304 43 G CA 0.752 45.840 45.100 -0.020 0.000 0.816 43 G HN 0.697 nan 8.290 nan 0.000 0.528 44 E N 1.556 121.745 120.200 -0.019 0.000 2.467 44 E HA 0.219 4.569 4.350 0.000 0.000 0.264 44 E C 0.538 177.136 176.600 -0.003 0.000 1.020 44 E CA -0.303 56.090 56.400 -0.011 0.000 0.945 44 E CB 0.250 29.943 29.700 -0.012 0.000 0.942 44 E HN 0.468 nan 8.360 nan 0.000 0.449 45 R N 4.773 125.272 120.500 -0.001 0.000 2.221 45 R HA 0.231 4.571 4.340 0.000 0.000 0.327 45 R C -0.315 175.992 176.300 0.011 0.000 1.033 45 R CA -0.515 55.586 56.100 0.001 0.000 0.887 45 R CB 0.442 30.739 30.300 -0.006 0.000 1.057 45 R HN 0.519 nan 8.270 nan 0.000 0.455 46 I N 4.677 125.259 120.570 0.019 0.000 2.471 46 I HA -0.025 4.145 4.170 0.000 0.000 0.286 46 I C 1.145 177.271 176.117 0.015 0.000 1.079 46 I CA 0.337 61.653 61.300 0.026 0.000 1.398 46 I CB 1.278 39.298 38.000 0.034 0.000 1.403 46 I HN 0.690 nan 8.210 nan 0.000 0.530 47 E N 3.770 123.977 120.200 0.013 0.000 2.166 47 E HA -0.001 4.349 4.350 0.000 0.000 0.192 47 E C 0.626 177.229 176.600 0.005 0.000 0.967 47 E CA 0.306 56.712 56.400 0.010 0.000 0.840 47 E CB 0.277 29.981 29.700 0.008 0.000 0.795 47 E HN 0.263 nan 8.360 nan 0.000 0.470 48 K N 2.426 122.825 120.400 -0.002 0.000 2.142 48 K HA 0.196 4.516 4.320 0.000 0.000 0.250 48 K C -1.295 175.287 176.600 -0.030 0.000 1.148 48 K CA -0.234 56.045 56.287 -0.014 0.000 1.040 48 K CB -0.008 32.485 32.500 -0.012 0.000 1.569 48 K HN -0.117 nan 8.250 nan 0.000 0.361 49 V N 3.323 123.219 119.914 -0.030 0.000 2.409 49 V HA 0.274 4.394 4.120 0.000 0.000 0.291 49 V C 0.154 176.154 176.094 -0.156 0.000 1.020 49 V CA -0.923 61.345 62.300 -0.054 0.000 0.848 49 V CB 1.777 33.627 31.823 0.046 0.000 0.990 49 V HN 0.514 nan 8.190 nan 0.000 0.430 50 E N 2.572 122.501 120.200 -0.453 0.000 2.292 50 E HA 0.679 5.029 4.350 0.000 0.000 0.258 50 E C -0.690 175.442 176.600 -0.780 0.000 1.115 50 E CA -0.362 55.637 56.400 -0.669 0.000 0.929 50 E CB 1.085 30.239 29.700 -0.910 0.000 1.161 50 E HN 0.974 nan 8.360 nan 0.000 0.453 51 H N -3.000 115.668 119.070 -0.671 0.000 3.046 51 H HA 0.533 5.089 4.556 0.000 0.000 0.361 51 H C -0.814 174.413 175.328 -0.168 0.000 1.235 51 H CA -0.981 54.706 56.048 -0.602 0.000 1.146 51 H CB 0.595 29.570 29.762 -1.312 0.000 1.859 51 H HN 0.423 nan 8.280 nan 0.000 0.548 52 S N 0.538 116.322 115.700 0.140 0.000 2.633 52 S HA 0.126 4.596 4.470 0.000 0.000 0.257 52 S C -0.310 174.349 174.600 0.098 0.000 1.265 52 S CA -0.644 57.634 58.200 0.129 0.000 0.980 52 S CB 0.325 63.650 63.200 0.207 0.000 1.017 52 S HN 0.681 nan 8.310 nan 0.000 0.577 53 D N 0.841 121.280 120.400 0.065 0.000 2.264 53 D HA 0.269 4.909 4.640 0.000 0.000 0.250 53 D C -0.086 176.238 176.300 0.041 0.000 1.113 53 D CA -0.489 53.538 54.000 0.045 0.000 0.871 53 D CB 0.798 41.605 40.800 0.012 0.000 1.167 53 D HN 0.433 nan 8.370 nan 0.000 0.447 54 L N 2.180 123.429 121.223 0.043 0.000 2.628 54 L HA 0.030 4.370 4.340 0.000 0.000 0.274 54 L C 0.170 177.013 176.870 -0.046 0.000 1.209 54 L CA 0.977 55.819 54.840 0.003 0.000 0.930 54 L CB -0.083 41.967 42.059 -0.015 0.000 1.183 54 L HN 0.285 nan 8.230 nan 0.000 0.492 55 S N 3.934 119.497 115.700 -0.229 0.000 2.740 55 S HA 0.901 5.371 4.470 0.000 0.000 0.300 55 S C -0.974 173.371 174.600 -0.425 0.000 1.147 55 S CA -0.526 57.435 58.200 -0.399 0.000 0.871 55 S CB 0.925 63.828 63.200 -0.495 0.000 1.173 55 S HN 0.512 nan 8.310 nan 0.000 0.510 56 F N -0.714 119.100 119.950 -0.227 0.000 2.664 56 F HA 0.840 5.367 4.527 0.000 0.000 0.317 56 F C -0.135 175.710 175.800 0.074 0.000 1.108 56 F CA -0.979 56.920 58.000 -0.169 0.000 0.957 56 F CB 0.813 39.648 39.000 -0.276 0.000 1.365 56 F HN 0.387 nan 8.300 nan 0.000 0.475 57 S N 0.141 116.027 115.700 0.309 0.000 2.738 57 S HA 0.290 4.760 4.470 0.000 0.000 0.284 57 S C 1.027 175.619 174.600 -0.013 0.000 1.146 57 S CA -0.789 57.512 58.200 0.169 0.000 0.997 57 S CB 1.439 64.707 63.200 0.113 0.000 1.081 57 S HN 0.790 nan 8.310 nan 0.000 0.553 58 K N 1.000 121.328 120.400 -0.121 0.000 2.127 58 K HA -0.200 4.120 4.320 0.000 0.000 0.208 58 K C 0.777 177.094 176.600 -0.471 0.000 1.047 58 K CA 1.905 58.022 56.287 -0.283 0.000 0.927 58 K CB -0.225 32.168 32.500 -0.178 0.000 0.716 58 K HN 0.675 nan 8.250 nan 0.000 0.450 59 D N -1.819 118.415 120.400 -0.277 0.000 2.336 59 D HA -0.093 4.547 4.640 0.000 0.000 0.228 59 D C -0.355 175.883 176.300 -0.104 0.000 1.120 59 D CA -0.130 53.744 54.000 -0.210 0.000 0.839 59 D CB -0.740 40.022 40.800 -0.064 0.000 0.932 59 D HN 0.422 nan 8.370 nan 0.000 0.509 60 W N 0.680 121.930 121.300 -0.082 0.000 3.207 60 W HA -0.293 4.367 4.660 0.000 0.000 0.291 60 W C 0.456 176.767 176.519 -0.347 0.000 1.105 60 W CA 0.447 57.625 57.345 -0.279 0.000 0.612 60 W CB -2.531 26.727 29.460 -0.338 0.000 2.140 60 W HN 0.199 nan 8.180 nan 0.000 1.420 61 S N -0.092 115.582 115.700 -0.043 0.000 2.617 61 S HA 0.711 5.181 4.470 0.000 0.000 0.269 61 S C -0.281 174.110 174.600 -0.348 0.000 1.292 61 S CA -0.761 57.362 58.200 -0.129 0.000 1.010 61 S CB 1.135 64.326 63.200 -0.016 0.000 0.944 61 S HN 0.053 nan 8.310 nan 0.000 0.536 62 F N 0.994 120.647 119.950 -0.495 0.000 2.403 62 F HA 0.614 5.141 4.527 0.000 0.000 0.326 62 F C 0.067 175.320 175.800 -0.911 0.000 1.081 62 F CA -0.776 56.780 58.000 -0.741 0.000 1.041 62 F CB 1.051 39.483 39.000 -0.948 0.000 1.234 62 F HN 0.746 nan 8.300 nan 0.000 0.503 63 Y N -0.494 119.698 120.300 -0.180 0.000 2.581 63 Y HA 0.891 5.441 4.550 0.000 0.000 0.345 63 Y C -1.831 174.193 175.900 0.206 0.000 1.036 63 Y CA -1.850 56.224 58.100 -0.042 0.000 1.042 63 Y CB 1.372 39.791 38.460 -0.068 0.000 1.289 63 Y HN 0.476 nan 8.280 nan 0.000 0.471 64 L N 2.537 124.018 121.223 0.431 0.000 2.506 64 L HA 0.479 4.819 4.340 0.000 0.000 0.257 64 L C -1.798 175.413 176.870 0.569 0.000 0.964 64 L CA -1.027 54.082 54.840 0.449 0.000 0.836 64 L CB 2.721 45.038 42.059 0.431 0.000 1.384 64 L HN 0.733 nan 8.230 nan 0.000 0.410 65 L N 1.783 123.350 121.223 0.574 0.000 2.313 65 L HA 0.594 4.934 4.340 0.000 0.000 0.283 65 L C -1.381 175.797 176.870 0.514 0.000 1.013 65 L CA 0.051 55.252 54.840 0.602 0.000 0.816 65 L CB 1.079 43.417 42.059 0.464 0.000 1.236 65 L HN 0.262 nan 8.230 nan 0.000 0.419 66 Y N 4.891 125.362 120.300 0.286 0.000 2.457 66 Y HA 0.689 5.239 4.550 0.000 0.000 0.333 66 Y C -0.542 175.485 175.900 0.211 0.000 1.119 66 Y CA -0.327 57.879 58.100 0.177 0.000 1.143 66 Y CB 1.647 40.132 38.460 0.042 0.000 1.230 66 Y HN 0.612 nan 8.280 nan 0.000 0.469 67 Y N -1.852 118.546 120.300 0.164 0.000 2.689 67 Y HA 0.760 5.310 4.550 0.000 0.000 0.333 67 Y C -1.014 174.964 175.900 0.131 0.000 1.208 67 Y CA -1.329 56.831 58.100 0.100 0.000 1.055 67 Y CB 1.721 40.245 38.460 0.106 0.000 1.304 67 Y HN 0.543 nan 8.280 nan 0.000 0.455 68 T N 0.500 115.232 114.554 0.296 0.000 2.977 68 T HA 0.266 4.616 4.350 0.000 0.000 0.345 68 T C -1.841 172.794 174.700 -0.107 0.000 1.562 68 T CA -0.804 61.347 62.100 0.085 0.000 1.090 68 T CB 1.329 70.169 68.868 -0.047 0.000 1.383 68 T HN 0.771 nan 8.240 nan 0.000 0.484 69 E N 2.559 122.490 120.200 -0.448 0.000 2.384 69 E HA 0.486 4.836 4.350 0.000 0.000 0.266 69 E C -0.649 175.814 176.600 -0.228 0.000 1.012 69 E CA -0.091 55.826 56.400 -0.805 0.000 0.901 69 E CB 0.510 29.807 29.700 -0.672 0.000 0.967 69 E HN 0.437 nan 8.360 nan 0.000 0.435 70 F N -1.093 118.606 119.950 -0.417 0.000 2.654 70 F HA 0.421 4.948 4.527 0.000 0.000 0.308 70 F C -1.309 174.362 175.800 -0.214 0.000 1.108 70 F CA -1.062 56.755 58.000 -0.305 0.000 0.957 70 F CB 1.373 40.077 39.000 -0.494 0.000 1.309 70 F HN 0.063 nan 8.300 nan 0.000 0.446 71 T N 4.841 119.178 114.554 -0.362 0.000 2.842 71 T HA 0.438 4.788 4.350 0.000 0.000 0.308 71 T C -2.793 171.686 174.700 -0.368 0.000 1.041 71 T CA -1.162 60.694 62.100 -0.406 0.000 0.964 71 T CB 1.103 69.879 68.868 -0.154 0.000 0.972 71 T HN 0.472 nan 8.240 nan 0.000 0.460 72 P HA 0.285 nan 4.420 nan 0.000 0.271 72 P C -0.384 176.982 177.300 0.110 0.000 1.218 72 P CA -0.122 62.950 63.100 -0.047 0.000 0.780 72 P CB 0.867 32.603 31.700 0.060 0.000 0.901 73 T N 0.609 115.309 114.554 0.245 0.000 2.883 73 T HA 0.194 4.544 4.350 0.000 0.000 0.284 73 T C 1.340 176.137 174.700 0.161 0.000 1.041 73 T CA -0.442 61.753 62.100 0.158 0.000 1.007 73 T CB 1.416 70.371 68.868 0.146 0.000 1.220 73 T HN 0.454 nan 8.240 nan 0.000 0.552 74 E N 0.298 120.557 120.200 0.097 0.000 2.190 74 E HA 0.032 4.382 4.350 0.000 0.000 0.191 74 E C 1.316 177.956 176.600 0.067 0.000 0.978 74 E CA 0.406 56.851 56.400 0.074 0.000 0.839 74 E CB 0.101 29.826 29.700 0.042 0.000 0.787 74 E HN 0.165 nan 8.360 nan 0.000 0.473 75 K N 1.097 121.533 120.400 0.060 0.000 2.186 75 K HA 0.054 4.375 4.320 0.000 0.000 0.202 75 K C 0.128 176.750 176.600 0.036 0.000 1.052 75 K CA 0.391 56.701 56.287 0.039 0.000 0.965 75 K CB -0.285 32.230 32.500 0.025 0.000 0.746 75 K HN 0.129 nan 8.250 nan 0.000 0.457 76 D N 2.868 123.304 120.400 0.060 0.000 2.472 76 D HA -0.015 4.625 4.640 0.000 0.000 0.248 76 D C -0.004 176.304 176.300 0.013 0.000 1.174 76 D CA 0.628 54.627 54.000 -0.003 0.000 0.883 76 D CB 0.522 41.356 40.800 0.057 0.000 1.149 76 D HN 0.010 nan 8.370 nan 0.000 0.488 77 E N 2.098 122.228 120.200 -0.118 0.000 2.197 77 E HA 0.271 4.622 4.350 0.000 0.000 0.281 77 E C -0.686 175.807 176.600 -0.179 0.000 0.995 77 E CA -0.499 55.883 56.400 -0.029 0.000 0.808 77 E CB 1.223 30.910 29.700 -0.020 0.000 1.093 77 E HN 0.360 nan 8.360 nan 0.000 0.394 78 Y N 0.120 120.574 120.300 0.257 0.000 2.570 78 Y HA 0.669 5.219 4.550 0.000 0.000 0.345 78 Y C 0.171 176.158 175.900 0.145 0.000 1.014 78 Y CA -0.600 57.597 58.100 0.161 0.000 1.063 78 Y CB 2.278 40.782 38.460 0.073 0.000 1.272 78 Y HN 0.612 nan 8.280 nan 0.000 0.477 79 A N 0.026 122.978 122.820 0.219 0.000 2.536 79 A HA 0.656 4.976 4.320 0.000 0.000 0.293 79 A C -2.026 175.586 177.584 0.047 0.000 1.119 79 A CA -0.722 51.395 52.037 0.133 0.000 0.654 79 A CB 0.960 20.016 19.000 0.094 0.000 1.291 79 A HN 0.793 nan 8.150 nan 0.000 0.439 80 c N 0.400 119.015 118.600 0.025 0.000 2.369 80 c HA 0.823 5.393 4.570 0.000 0.000 0.322 80 c C -0.010 174.056 174.090 -0.040 0.000 1.258 80 c CA -0.422 55.889 56.329 -0.031 0.000 1.487 80 c CB 0.476 42.966 42.510 -0.033 0.000 2.165 80 c HN 0.848 nan 8.230 nan 0.000 0.483 81 R N 4.570 125.027 120.500 -0.072 0.000 2.295 81 R HA 0.782 5.122 4.340 0.000 0.000 0.324 81 R C -1.482 174.746 176.300 -0.119 0.000 0.968 81 R CA -0.268 55.789 56.100 -0.071 0.000 0.837 81 R CB 1.192 31.457 30.300 -0.058 0.000 1.133 81 R HN 0.651 nan 8.270 nan 0.000 0.450 82 V N 3.750 123.597 119.914 -0.112 0.000 2.769 82 V HA 0.482 4.602 4.120 0.000 0.000 0.312 82 V C -0.858 175.171 176.094 -0.108 0.000 1.061 82 V CA -0.932 61.275 62.300 -0.155 0.000 0.931 82 V CB 2.155 33.878 31.823 -0.167 0.000 1.010 82 V HN 0.825 nan 8.190 nan 0.000 0.433 83 N N 1.633 120.265 118.700 -0.113 0.000 2.369 83 N HA 0.481 5.221 4.740 0.000 0.000 0.287 83 N C -1.426 174.077 175.510 -0.013 0.000 1.067 83 N CA -0.495 52.522 53.050 -0.055 0.000 0.888 83 N CB 1.591 40.041 38.487 -0.060 0.000 1.616 83 N HN 0.903 nan 8.380 nan 0.000 0.482 84 H N 1.874 120.882 119.070 -0.103 0.000 3.037 84 H HA 0.212 4.768 4.556 0.000 0.000 0.355 84 H C 0.751 176.058 175.328 -0.034 0.000 1.263 84 H CA -0.430 55.565 56.048 -0.089 0.000 1.129 84 H CB 1.652 31.348 29.762 -0.111 0.000 1.861 84 H HN 0.301 nan 8.280 nan 0.000 0.546 85 V N 1.049 120.774 119.914 -0.316 0.000 2.764 85 V HA -0.226 3.894 4.120 0.000 0.000 0.261 85 V C 1.727 177.809 176.094 -0.020 0.000 1.108 85 V CA 2.427 64.631 62.300 -0.160 0.000 1.129 85 V CB -1.709 29.998 31.823 -0.194 0.000 0.701 85 V HN 0.786 nan 8.190 nan 0.000 0.495 86 T N -2.016 112.594 114.554 0.093 0.000 3.081 86 T HA 0.336 4.686 4.350 0.000 0.000 0.255 86 T C 0.510 175.264 174.700 0.089 0.000 1.113 86 T CA 0.062 62.242 62.100 0.133 0.000 1.082 86 T CB -0.424 68.599 68.868 0.258 0.000 0.939 86 T HN 0.481 nan 8.240 nan 0.000 0.506 87 L N 2.406 123.673 121.223 0.074 0.000 2.282 87 L HA 0.417 4.757 4.340 0.000 0.000 0.288 87 L C 1.400 178.284 176.870 0.023 0.000 1.033 87 L CA -0.793 54.074 54.840 0.045 0.000 0.807 87 L CB 1.683 43.765 42.059 0.038 0.000 1.209 87 L HN 0.120 nan 8.230 nan 0.000 0.423 88 S N 1.429 117.140 115.700 0.019 0.000 2.474 88 S HA -0.064 4.407 4.470 0.000 0.000 0.235 88 S C 0.377 174.979 174.600 0.004 0.000 0.997 88 S CA 0.233 58.439 58.200 0.010 0.000 0.949 88 S CB -0.330 62.877 63.200 0.011 0.000 0.766 88 S HN 0.772 nan 8.310 nan 0.000 0.517 89 Q N -1.077 118.725 119.800 0.003 0.000 2.578 89 Q HA 0.507 4.847 4.340 0.000 0.000 0.284 89 Q C -3.615 172.381 176.000 -0.006 0.000 0.960 89 Q CA -2.324 53.477 55.803 -0.003 0.000 0.809 89 Q CB 0.273 29.010 28.738 -0.002 0.000 1.462 89 Q HN -0.108 nan 8.270 nan 0.000 0.392 90 P HA 0.014 nan 4.420 nan 0.000 0.262 90 P C -1.054 176.234 177.300 -0.019 0.000 1.199 90 P CA -0.022 63.064 63.100 -0.023 0.000 0.763 90 P CB 0.357 32.038 31.700 -0.030 0.000 0.790 91 K N 4.766 125.153 120.400 -0.021 0.000 2.383 91 K HA 0.242 4.562 4.320 0.000 0.000 0.286 91 K C -0.596 175.994 176.600 -0.017 0.000 1.051 91 K CA 0.266 56.545 56.287 -0.014 0.000 0.974 91 K CB -0.403 32.088 32.500 -0.015 0.000 0.968 91 K HN 0.360 nan 8.250 nan 0.000 0.475 92 I N 4.878 125.446 120.570 -0.003 0.000 2.377 92 I HA 0.303 4.473 4.170 0.000 0.000 0.293 92 I C -0.781 175.349 176.117 0.022 0.000 0.987 92 I CA -1.294 60.008 61.300 0.004 0.000 1.185 92 I CB 1.882 39.886 38.000 0.006 0.000 1.341 92 I HN 0.216 nan 8.210 nan 0.000 0.455 93 V N 6.521 126.456 119.914 0.035 0.000 2.444 93 V HA 0.330 4.450 4.120 0.000 0.000 0.294 93 V C 0.011 176.160 176.094 0.091 0.000 1.022 93 V CA -0.936 61.401 62.300 0.062 0.000 0.850 93 V CB 1.755 33.620 31.823 0.071 0.000 0.992 93 V HN 0.657 nan 8.190 nan 0.000 0.426 94 K N 2.651 123.111 120.400 0.100 0.000 2.126 94 K HA 0.273 4.593 4.320 0.000 0.000 0.257 94 K C -0.643 176.088 176.600 0.217 0.000 1.007 94 K CA -0.539 55.832 56.287 0.140 0.000 0.928 94 K CB 1.254 33.812 32.500 0.096 0.000 1.013 94 K HN 0.650 nan 8.250 nan 0.000 0.473 95 W N 3.060 124.410 121.300 0.084 0.000 2.287 95 W HA 0.092 4.752 4.660 0.000 0.000 0.313 95 W C -0.605 175.982 176.519 0.113 0.000 1.267 95 W CA -0.215 57.190 57.345 0.100 0.000 1.201 95 W CB 0.460 29.988 29.460 0.114 0.000 1.196 95 W HN 0.419 nan 8.180 nan 0.000 0.536 96 D N 5.253 125.471 120.400 -0.304 0.000 2.492 96 D HA 0.185 4.825 4.640 0.000 0.000 0.248 96 D C 1.195 177.110 176.300 -0.643 0.000 1.101 96 D CA -0.580 53.182 54.000 -0.397 0.000 0.840 96 D CB 1.398 42.124 40.800 -0.122 0.000 1.209 96 D HN 0.647 nan 8.370 nan 0.000 0.524 97 R N 2.218 122.221 120.500 -0.828 0.000 2.235 97 R HA 0.046 4.386 4.340 0.000 0.000 0.213 97 R C -0.020 176.216 176.300 -0.108 0.000 1.059 97 R CA 0.851 56.614 56.100 -0.561 0.000 0.997 97 R CB 0.115 30.089 30.300 -0.543 0.000 0.884 97 R HN 0.241 nan 8.270 nan 0.000 0.462 98 D N 0.264 120.598 120.400 -0.110 0.000 2.342 98 D HA 0.183 4.823 4.640 0.000 0.000 0.221 98 D C 0.318 176.626 176.300 0.014 0.000 1.101 98 D CA 0.420 54.406 54.000 -0.023 0.000 0.837 98 D CB 0.367 41.144 40.800 -0.038 0.000 0.938 98 D HN 0.289 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.627 119.600 0.044 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.347 55.300 0.078 0.000 0.988 99 M CB 0.000 32.637 32.600 0.062 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411