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 3kps_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 0.000 176.127 176.117 0.016 0.000 1.063 1 I CA 0.000 61.261 61.300 -0.066 0.000 1.566 1 I CB 0.000 37.923 38.000 -0.128 0.000 1.214 2 Q N 3.158 123.001 119.800 0.072 0.000 2.292 2 Q HA 0.641 4.981 4.340 0.001 0.000 0.270 2 Q C -1.366 174.741 176.000 0.177 0.000 1.024 2 Q CA -0.894 55.013 55.803 0.174 0.000 0.768 2 Q CB 2.814 31.636 28.738 0.140 0.000 1.250 2 Q HN 0.517 nan 8.270 nan 0.000 0.447 3 R N 1.375 122.037 120.500 0.270 0.000 2.439 3 R HA 0.337 4.677 4.340 0.001 0.000 0.310 3 R C -0.275 176.162 176.300 0.228 0.000 0.955 3 R CA -0.581 55.648 56.100 0.214 0.000 0.853 3 R CB 2.147 32.556 30.300 0.182 0.000 1.171 3 R HN 0.515 nan 8.270 nan 0.000 0.449 4 T N 3.786 118.432 114.554 0.154 0.000 2.926 4 T HA 0.186 4.537 4.350 0.001 0.000 0.307 4 T C -2.051 172.671 174.700 0.036 0.000 1.059 4 T CA -1.115 61.043 62.100 0.096 0.000 1.122 4 T CB 0.549 69.468 68.868 0.085 0.000 0.972 4 T HN 0.304 nan 8.240 nan 0.000 0.545 5 P HA 0.345 nan 4.420 nan 0.000 0.279 5 P C -0.965 176.331 177.300 -0.006 0.000 1.239 5 P CA -0.529 62.534 63.100 -0.061 0.000 0.789 5 P CB 0.632 32.124 31.700 -0.347 0.000 0.933 6 K N 2.448 122.874 120.400 0.044 0.000 2.143 6 K HA 0.582 4.903 4.320 0.001 0.000 0.272 6 K C -0.122 176.487 176.600 0.015 0.000 1.001 6 K CA -0.556 55.752 56.287 0.036 0.000 0.915 6 K CB 0.772 33.306 32.500 0.057 0.000 1.047 6 K HN 0.438 nan 8.250 nan 0.000 0.458 7 I N 1.925 122.518 120.570 0.038 0.000 2.582 7 I HA 0.261 4.431 4.170 0.001 0.000 0.292 7 I C -0.699 175.503 176.117 0.141 0.000 1.066 7 I CA -0.753 60.581 61.300 0.058 0.000 1.053 7 I CB 2.138 40.149 38.000 0.018 0.000 1.241 7 I HN 0.402 nan 8.210 nan 0.000 0.421 8 Q N 4.606 124.549 119.800 0.240 0.000 2.289 8 Q HA 0.633 4.974 4.340 0.001 0.000 0.270 8 Q C -1.632 174.612 176.000 0.407 0.000 1.038 8 Q CA -0.811 55.200 55.803 0.348 0.000 0.812 8 Q CB 3.668 32.666 28.738 0.433 0.000 1.300 8 Q HN 0.431 nan 8.270 nan 0.000 0.427 9 V N 3.102 123.241 119.914 0.375 0.000 2.444 9 V HA 0.635 4.755 4.120 0.001 0.000 0.294 9 V C -1.124 175.258 176.094 0.479 0.000 1.022 9 V CA -0.784 61.683 62.300 0.279 0.000 0.850 9 V CB 0.496 32.460 31.823 0.235 0.000 0.992 9 V HN 0.746 nan 8.190 nan 0.000 0.426 10 Y N 1.528 121.981 120.300 0.255 0.000 2.656 10 Y HA 0.805 5.355 4.550 0.001 0.000 0.334 10 Y C -0.109 175.890 175.900 0.164 0.000 1.179 10 Y CA -1.229 57.065 58.100 0.323 0.000 1.050 10 Y CB 1.042 39.618 38.460 0.195 0.000 1.308 10 Y HN 0.590 nan 8.280 nan 0.000 0.456 11 S N 1.124 117.072 115.700 0.414 0.000 2.632 11 S HA 0.414 4.884 4.470 0.001 0.000 0.271 11 S C 0.846 175.575 174.600 0.216 0.000 1.260 11 S CA -0.457 57.877 58.200 0.222 0.000 1.010 11 S CB 2.001 65.448 63.200 0.412 0.000 0.965 11 S HN 1.011 nan 8.310 nan 0.000 0.534 12 R N 0.579 121.127 120.500 0.079 0.000 2.057 12 R HA -0.013 4.328 4.340 0.001 0.000 0.229 12 R C 0.148 176.302 176.300 -0.244 0.000 1.136 12 R CA 0.992 57.014 56.100 -0.129 0.000 0.952 12 R CB -0.241 29.849 30.300 -0.350 0.000 0.848 12 R HN 0.798 nan 8.270 nan 0.000 0.430 13 H N 0.059 119.224 119.070 0.158 0.000 2.533 13 H HA 0.312 4.868 4.556 0.001 0.000 0.343 13 H C -2.305 173.112 175.328 0.148 0.000 1.160 13 H CA -2.889 53.231 56.048 0.120 0.000 1.218 13 H CB 1.017 30.832 29.762 0.088 0.000 1.566 13 H HN 0.057 nan 8.280 nan 0.000 0.522 14 P HA -0.033 nan 4.420 nan 0.000 0.256 14 P C -0.307 177.114 177.300 0.202 0.000 1.173 14 P CA 0.095 63.312 63.100 0.194 0.000 0.768 14 P CB -0.046 31.735 31.700 0.134 0.000 0.758 15 A N 3.882 126.858 122.820 0.260 0.000 2.583 15 A HA -0.055 4.265 4.320 0.001 0.000 0.249 15 A C 0.496 178.176 177.584 0.159 0.000 1.035 15 A CA 0.692 52.895 52.037 0.278 0.000 0.777 15 A CB -0.505 18.771 19.000 0.460 0.000 0.942 15 A HN 0.579 nan 8.150 nan 0.000 0.516 16 E N 2.799 123.057 120.200 0.097 0.000 2.283 16 E HA 0.142 4.492 4.350 0.001 0.000 0.258 16 E C -1.039 175.574 176.600 0.022 0.000 0.893 16 E CA -0.813 55.620 56.400 0.055 0.000 0.798 16 E CB 0.656 30.377 29.700 0.036 0.000 1.242 16 E HN 0.754 nan 8.360 nan 0.000 0.414 17 N N 1.774 120.497 118.700 0.039 0.000 2.365 17 N HA 0.029 4.769 4.740 0.001 0.000 0.265 17 N C 0.959 176.469 175.510 0.000 0.000 1.288 17 N CA 1.760 54.827 53.050 0.028 0.000 0.869 17 N CB 0.896 39.412 38.487 0.049 0.000 1.071 17 N HN 0.898 nan 8.380 nan 0.000 0.480 18 G N 1.664 110.450 108.800 -0.022 0.000 2.268 18 G HA2 -0.295 3.665 3.960 0.001 0.000 0.240 18 G HA3 -0.295 3.665 3.960 0.001 0.000 0.240 18 G C 0.272 175.142 174.900 -0.050 0.000 1.010 18 G CA 0.341 45.424 45.100 -0.028 0.000 0.618 18 G HN 0.657 nan 8.290 nan 0.000 0.516 19 K N 1.672 122.038 120.400 -0.057 0.000 2.258 19 K HA 0.552 4.873 4.320 0.001 0.000 0.284 19 K C 0.855 177.385 176.600 -0.115 0.000 1.051 19 K CA 0.343 56.593 56.287 -0.063 0.000 0.923 19 K CB 0.871 33.349 32.500 -0.037 0.000 1.046 19 K HN 0.231 nan 8.250 nan 0.000 0.474 20 S N 3.294 118.932 115.700 -0.103 0.000 2.587 20 S HA 0.110 4.581 4.470 0.001 0.000 0.260 20 S C -0.134 174.416 174.600 -0.083 0.000 1.353 20 S CA -0.067 58.052 58.200 -0.135 0.000 0.995 20 S CB 0.324 63.474 63.200 -0.084 0.000 0.912 20 S HN 0.922 nan 8.310 nan 0.000 0.568 21 N N -0.527 118.126 118.700 -0.078 0.000 3.411 21 N HA 0.312 5.052 4.740 0.001 0.000 0.312 21 N C -2.264 173.365 175.510 0.199 0.000 1.454 21 N CA -0.407 52.725 53.050 0.137 0.000 0.863 21 N CB 0.271 38.735 38.487 -0.039 0.000 1.747 21 N HN 0.506 nan 8.380 nan 0.000 0.474 22 F N 1.185 121.270 119.950 0.226 0.000 2.547 22 F HA 0.522 5.049 4.527 0.001 0.000 0.316 22 F C -0.134 175.644 175.800 -0.036 0.000 1.121 22 F CA -0.612 57.474 58.000 0.143 0.000 0.911 22 F CB 1.564 40.566 39.000 0.003 0.000 1.179 22 F HN 0.258 nan 8.300 nan 0.000 0.443 23 L N 4.849 125.864 121.223 -0.347 0.000 2.282 23 L HA 0.560 4.901 4.340 0.001 0.000 0.288 23 L C -0.924 175.680 176.870 -0.443 0.000 1.033 23 L CA -0.106 54.183 54.840 -0.919 0.000 0.807 23 L CB 0.467 41.394 42.059 -1.887 0.000 1.209 23 L HN 0.446 nan 8.230 nan 0.000 0.423 24 N N 3.495 121.897 118.700 -0.497 0.000 2.362 24 N HA 0.417 5.157 4.740 0.001 0.000 0.298 24 N C -1.449 173.845 175.510 -0.359 0.000 1.048 24 N CA -0.316 52.479 53.050 -0.425 0.000 0.858 24 N CB 1.832 39.828 38.487 -0.819 0.000 1.218 24 N HN 0.597 nan 8.380 nan 0.000 0.488 25 c N 3.137 121.700 118.600 -0.062 0.000 2.319 25 c HA 0.454 5.024 4.570 0.001 0.000 0.323 25 c C -1.030 173.225 174.090 0.275 0.000 1.277 25 c CA -0.670 55.697 56.329 0.063 0.000 1.517 25 c CB -0.986 41.542 42.510 0.030 0.000 2.206 25 c HN 0.667 nan 8.230 nan 0.000 0.486 26 Y N 6.617 127.036 120.300 0.198 0.000 2.402 26 Y HA 0.554 5.104 4.550 0.001 0.000 0.332 26 Y C -0.117 175.929 175.900 0.243 0.000 0.960 26 Y CA -0.749 57.526 58.100 0.292 0.000 1.228 26 Y CB 1.063 39.772 38.460 0.414 0.000 1.120 26 Y HN 0.621 nan 8.280 nan 0.000 0.491 27 V N 3.482 123.377 119.914 -0.031 0.000 2.427 27 V HA 0.913 5.033 4.120 0.001 0.000 0.286 27 V C -0.327 175.759 176.094 -0.012 0.000 1.034 27 V CA -0.289 61.959 62.300 -0.088 0.000 0.893 27 V CB 0.656 32.355 31.823 -0.207 0.000 0.982 27 V HN 0.778 nan 8.190 nan 0.000 0.452 28 S N 1.784 117.522 115.700 0.062 0.000 2.638 28 S HA 0.829 5.300 4.470 0.001 0.000 0.274 28 S C 0.663 175.426 174.600 0.271 0.000 1.157 28 S CA -0.176 58.107 58.200 0.138 0.000 0.826 28 S CB 1.173 64.243 63.200 -0.216 0.000 1.139 28 S HN 2.503 nan 8.310 nan 0.000 0.474 29 G N 0.423 109.313 108.800 0.150 0.000 2.258 29 G HA2 -0.218 3.743 3.960 0.001 0.000 0.274 29 G HA3 -0.218 3.743 3.960 0.001 0.000 0.274 29 G C -0.215 174.779 174.900 0.156 0.000 1.021 29 G CA 0.915 46.081 45.100 0.111 0.000 0.798 29 G HN 1.507 nan 8.290 nan 0.000 0.507 30 F N -1.606 118.402 119.950 0.096 0.000 2.497 30 F HA 0.917 5.445 4.527 0.001 0.000 0.331 30 F C 0.053 176.039 175.800 0.309 0.000 1.060 30 F CA -1.747 56.288 58.000 0.060 0.000 0.989 30 F CB 1.616 40.486 39.000 -0.216 0.000 1.245 30 F HN 0.205 nan 8.300 nan 0.000 0.486 31 H N 1.039 120.347 119.070 0.396 0.000 3.151 31 H HA 0.287 4.844 4.556 0.001 0.000 0.333 31 H C -3.139 172.473 175.328 0.473 0.000 1.093 31 H CA -1.323 54.981 56.048 0.427 0.000 1.342 31 H CB 2.956 32.843 29.762 0.209 0.000 1.983 31 H HN 0.516 nan 8.280 nan 0.000 0.503 32 P HA 0.050 nan 4.420 nan 0.000 0.289 32 P C 0.822 178.153 177.300 0.052 0.000 1.299 32 P CA -0.025 63.030 63.100 -0.074 0.000 0.766 32 P CB 0.906 32.589 31.700 -0.028 0.000 1.226 33 S N -1.600 113.889 115.700 -0.352 0.000 2.382 33 S HA -0.120 4.351 4.470 0.001 0.000 0.228 33 S C 0.487 175.041 174.600 -0.076 0.000 1.027 33 S CA 0.820 58.635 58.200 -0.642 0.000 0.991 33 S CB -1.344 61.256 63.200 -0.999 0.000 0.823 33 S HN 0.366 nan 8.310 nan 0.000 0.469 34 D N 1.427 121.793 120.400 -0.057 0.000 2.525 34 D HA 0.436 5.077 4.640 0.001 0.000 0.235 34 D C -0.510 175.831 176.300 0.068 0.000 1.137 34 D CA 0.748 54.735 54.000 -0.022 0.000 0.868 34 D CB 0.427 41.186 40.800 -0.068 0.000 1.180 34 D HN 0.459 nan 8.370 nan 0.000 0.465 35 I N 1.284 121.854 120.570 0.000 0.000 2.667 35 I HA 0.054 4.225 4.170 0.001 0.000 0.288 35 I C -1.170 174.874 176.117 -0.121 0.000 1.267 35 I CA -0.684 60.578 61.300 -0.063 0.000 1.055 35 I CB 1.568 39.414 38.000 -0.256 0.000 1.294 35 I HN 0.172 nan 8.210 nan 0.000 0.429 36 E N 7.176 127.302 120.200 -0.124 0.000 2.052 36 E HA 0.464 4.814 4.350 0.001 0.000 0.283 36 E C -1.790 174.667 176.600 -0.239 0.000 1.071 36 E CA -0.273 56.040 56.400 -0.144 0.000 0.851 36 E CB 1.024 30.666 29.700 -0.097 0.000 1.066 36 E HN 0.344 nan 8.360 nan 0.000 0.396 37 V N 5.694 125.378 119.914 -0.383 0.000 2.444 37 V HA 0.343 4.463 4.120 0.001 0.000 0.294 37 V C -0.587 175.218 176.094 -0.482 0.000 1.022 37 V CA -0.862 61.088 62.300 -0.583 0.000 0.850 37 V CB 1.739 32.833 31.823 -1.215 0.000 0.992 37 V HN 0.756 nan 8.190 nan 0.000 0.426 38 D N 4.521 124.751 120.400 -0.283 0.000 2.481 38 D HA 0.529 5.170 4.640 0.001 0.000 0.244 38 D C -0.708 175.520 176.300 -0.120 0.000 1.057 38 D CA -0.368 53.536 54.000 -0.160 0.000 0.848 38 D CB 3.023 43.766 40.800 -0.096 0.000 1.388 38 D HN 0.309 nan 8.370 nan 0.000 0.475 39 L N 2.366 123.547 121.223 -0.070 0.000 2.275 39 L HA 0.444 4.785 4.340 0.001 0.000 0.288 39 L C -0.070 176.791 176.870 -0.015 0.000 1.046 39 L CA -0.568 54.244 54.840 -0.047 0.000 0.805 39 L CB 0.925 42.951 42.059 -0.055 0.000 1.193 39 L HN 0.150 nan 8.230 nan 0.000 0.426 40 L N 3.911 125.139 121.223 0.009 0.000 2.330 40 L HA 0.584 4.924 4.340 0.001 0.000 0.271 40 L C -0.193 176.701 176.870 0.041 0.000 1.013 40 L CA -0.673 54.177 54.840 0.016 0.000 0.816 40 L CB 2.012 44.073 42.059 0.004 0.000 1.287 40 L HN 0.514 nan 8.230 nan 0.000 0.435 41 K N 2.473 122.861 120.400 -0.020 0.000 2.545 41 K HA 0.251 4.572 4.320 0.001 0.000 0.252 41 K C -0.474 176.037 176.600 -0.148 0.000 0.948 41 K CA -0.481 55.713 56.287 -0.155 0.000 0.827 41 K CB 0.889 33.324 32.500 -0.108 0.000 1.128 41 K HN 0.691 nan 8.250 nan 0.000 0.429 42 N N 2.948 121.540 118.700 -0.180 0.000 2.678 42 N HA -0.272 4.469 4.740 0.001 0.000 0.249 42 N C 0.626 176.102 175.510 -0.057 0.000 1.119 42 N CA 1.607 54.594 53.050 -0.105 0.000 0.718 42 N CB -0.851 37.575 38.487 -0.101 0.000 1.060 42 N HN 1.118 nan 8.380 nan 0.000 0.552 43 G N -0.480 108.294 108.800 -0.045 0.000 2.345 43 G HA2 -0.304 3.656 3.960 0.001 0.000 0.218 43 G HA3 -0.304 3.656 3.960 0.001 0.000 0.218 43 G C -0.257 174.628 174.900 -0.024 0.000 1.058 43 G CA 0.216 45.300 45.100 -0.027 0.000 0.632 43 G HN 0.434 nan 8.290 nan 0.000 0.508 44 E N 2.019 122.202 120.200 -0.027 0.000 2.480 44 E HA 0.170 4.521 4.350 0.001 0.000 0.258 44 E C 0.684 177.277 176.600 -0.012 0.000 0.984 44 E CA -0.145 56.244 56.400 -0.018 0.000 0.930 44 E CB 0.772 30.462 29.700 -0.017 0.000 0.936 44 E HN 0.627 nan 8.360 nan 0.000 0.466 45 R N 3.809 124.302 120.500 -0.011 0.000 2.370 45 R HA 0.153 4.493 4.340 0.001 0.000 0.309 45 R C -0.088 176.210 176.300 -0.002 0.000 1.059 45 R CA -0.334 55.760 56.100 -0.010 0.000 0.981 45 R CB 0.155 30.447 30.300 -0.014 0.000 0.972 45 R HN 0.451 nan 8.270 nan 0.000 0.437 46 I N 4.008 124.580 120.570 0.003 0.000 2.441 46 I HA 0.100 4.271 4.170 0.001 0.000 0.287 46 I C 0.220 176.339 176.117 0.003 0.000 1.049 46 I CA -0.203 61.102 61.300 0.008 0.000 1.381 46 I CB 1.261 39.271 38.000 0.017 0.000 1.409 46 I HN 0.567 nan 8.210 nan 0.000 0.523 47 E N 4.358 124.559 120.200 0.002 0.000 2.267 47 E HA 0.381 4.732 4.350 0.001 0.000 0.258 47 E C -0.678 175.917 176.600 -0.008 0.000 1.074 47 E CA -0.887 55.513 56.400 -0.000 0.000 0.915 47 E CB 0.472 30.172 29.700 -0.000 0.000 1.186 47 E HN 0.286 nan 8.360 nan 0.000 0.439 48 K N -0.793 119.599 120.400 -0.014 0.000 3.419 48 K HA -0.142 4.179 4.320 0.001 0.000 0.272 48 K C -1.231 175.340 176.600 -0.048 0.000 0.973 48 K CA 0.008 56.278 56.287 -0.029 0.000 0.749 48 K CB -1.750 30.737 32.500 -0.022 0.000 1.403 48 K HN 0.134 nan 8.250 nan 0.000 0.456 49 V N 1.228 121.112 119.914 -0.049 0.000 2.417 49 V HA 0.218 4.339 4.120 0.001 0.000 0.291 49 V C 0.547 176.543 176.094 -0.163 0.000 1.024 49 V CA -0.573 61.682 62.300 -0.076 0.000 0.861 49 V CB 1.728 33.561 31.823 0.017 0.000 0.985 49 V HN 0.265 nan 8.190 nan 0.000 0.436 50 E N 2.764 122.713 120.200 -0.419 0.000 2.239 50 E HA 0.691 5.042 4.350 0.001 0.000 0.261 50 E C -1.133 174.994 176.600 -0.788 0.000 1.016 50 E CA -0.711 55.304 56.400 -0.641 0.000 0.882 50 E CB 1.787 31.023 29.700 -0.774 0.000 1.190 50 E HN 0.962 nan 8.360 nan 0.000 0.415 51 H N -2.370 116.321 119.070 -0.631 0.000 2.980 51 H HA 0.440 4.997 4.556 0.001 0.000 0.367 51 H C -0.776 174.430 175.328 -0.202 0.000 1.206 51 H CA -1.066 54.603 56.048 -0.632 0.000 1.126 51 H CB 0.759 29.769 29.762 -1.253 0.000 1.838 51 H HN 0.422 nan 8.280 nan 0.000 0.552 52 S N 0.781 116.577 115.700 0.160 0.000 2.617 52 S HA 0.138 4.609 4.470 0.001 0.000 0.259 52 S C -0.227 174.506 174.600 0.223 0.000 1.301 52 S CA -0.699 57.620 58.200 0.199 0.000 0.984 52 S CB 0.443 63.789 63.200 0.244 0.000 0.954 52 S HN 0.709 nan 8.310 nan 0.000 0.572 53 D N 0.542 121.027 120.400 0.141 0.000 2.302 53 D HA 0.228 4.869 4.640 0.001 0.000 0.248 53 D C 0.042 176.391 176.300 0.082 0.000 1.094 53 D CA -0.412 53.658 54.000 0.116 0.000 0.897 53 D CB 0.860 41.699 40.800 0.065 0.000 1.200 53 D HN 0.382 nan 8.370 nan 0.000 0.429 54 L N 1.915 123.177 121.223 0.065 0.000 2.559 54 L HA 0.044 4.385 4.340 0.001 0.000 0.282 54 L C 0.233 177.099 176.870 -0.006 0.000 1.232 54 L CA 1.094 55.955 54.840 0.036 0.000 0.885 54 L CB 0.336 42.407 42.059 0.021 0.000 1.131 54 L HN 0.341 nan 8.230 nan 0.000 0.498 55 S N 3.559 119.181 115.700 -0.129 0.000 2.672 55 S HA 0.858 5.328 4.470 0.001 0.000 0.271 55 S C -1.335 172.992 174.600 -0.454 0.000 1.171 55 S CA -0.400 57.551 58.200 -0.415 0.000 0.817 55 S CB 0.814 63.651 63.200 -0.604 0.000 1.150 55 S HN 0.578 nan 8.310 nan 0.000 0.478 56 F N -0.474 119.253 119.950 -0.372 0.000 2.668 56 F HA 0.794 5.321 4.527 0.001 0.000 0.309 56 F C -0.212 175.615 175.800 0.045 0.000 1.117 56 F CA -0.963 56.898 58.000 -0.231 0.000 0.951 56 F CB 0.861 39.654 39.000 -0.346 0.000 1.323 56 F HN 0.431 nan 8.300 nan 0.000 0.451 57 S N 0.815 116.717 115.700 0.336 0.000 2.652 57 S HA 0.209 4.679 4.470 0.001 0.000 0.267 57 S C 1.174 175.801 174.600 0.045 0.000 1.201 57 S CA -0.528 57.793 58.200 0.201 0.000 0.996 57 S CB 1.023 64.305 63.200 0.136 0.000 1.054 57 S HN 0.858 nan 8.310 nan 0.000 0.561 58 K N 0.937 121.299 120.400 -0.065 0.000 2.074 58 K HA -0.206 4.115 4.320 0.001 0.000 0.209 58 K C 0.355 176.700 176.600 -0.424 0.000 1.048 58 K CA 1.991 58.149 56.287 -0.215 0.000 0.926 58 K CB -0.458 31.951 32.500 -0.152 0.000 0.713 58 K HN 0.713 nan 8.250 nan 0.000 0.444 59 D N -1.898 118.332 120.400 -0.284 0.000 2.538 59 D HA -0.019 4.622 4.640 0.001 0.000 0.234 59 D C -0.424 175.760 176.300 -0.195 0.000 1.191 59 D CA -0.263 53.559 54.000 -0.297 0.000 0.828 59 D CB -0.878 39.856 40.800 -0.110 0.000 0.981 59 D HN 0.493 nan 8.370 nan 0.000 0.490 60 W N -0.280 120.933 121.300 -0.145 0.000 2.323 60 W HA -0.317 4.343 4.660 0.001 0.000 0.261 60 W C 0.281 176.509 176.519 -0.484 0.000 1.029 60 W CA 0.501 57.599 57.345 -0.413 0.000 0.499 60 W CB -2.303 26.893 29.460 -0.440 0.000 2.045 60 W HN 0.240 nan 8.180 nan 0.000 1.374 61 S N 0.630 116.275 115.700 -0.092 0.000 2.565 61 S HA 0.591 5.061 4.470 0.001 0.000 0.274 61 S C -0.273 174.174 174.600 -0.255 0.000 1.309 61 S CA -0.768 57.338 58.200 -0.157 0.000 1.043 61 S CB 0.800 63.987 63.200 -0.022 0.000 0.939 61 S HN 0.055 nan 8.310 nan 0.000 0.504 62 F N 1.914 121.665 119.950 -0.331 0.000 2.382 62 F HA 0.492 5.020 4.527 0.001 0.000 0.331 62 F C 0.251 175.748 175.800 -0.506 0.000 1.121 62 F CA -0.580 57.102 58.000 -0.529 0.000 1.183 62 F CB 0.606 39.078 39.000 -0.880 0.000 1.207 62 F HN 0.730 nan 8.300 nan 0.000 0.555 63 Y N 0.345 120.692 120.300 0.078 0.000 2.457 63 Y HA 0.826 5.377 4.550 0.001 0.000 0.343 63 Y C -1.916 174.172 175.900 0.313 0.000 0.994 63 Y CA -1.828 56.381 58.100 0.181 0.000 1.031 63 Y CB 0.947 39.479 38.460 0.121 0.000 1.246 63 Y HN 0.476 nan 8.280 nan 0.000 0.449 64 L N 4.137 125.682 121.223 0.538 0.000 2.393 64 L HA 0.602 4.942 4.340 0.001 0.000 0.260 64 L C -1.543 175.654 176.870 0.544 0.000 1.002 64 L CA -1.225 53.893 54.840 0.463 0.000 0.818 64 L CB 2.604 44.910 42.059 0.412 0.000 1.369 64 L HN 0.768 nan 8.230 nan 0.000 0.412 65 L N 1.658 123.167 121.223 0.477 0.000 2.341 65 L HA 0.547 4.888 4.340 0.001 0.000 0.278 65 L C -1.574 175.502 176.870 0.343 0.000 1.005 65 L CA -0.004 55.136 54.840 0.501 0.000 0.818 65 L CB 1.303 43.631 42.059 0.449 0.000 1.259 65 L HN 0.271 nan 8.230 nan 0.000 0.418 66 Y N 5.447 125.896 120.300 0.248 0.000 2.335 66 Y HA 0.599 5.150 4.550 0.001 0.000 0.338 66 Y C -0.641 175.331 175.900 0.120 0.000 0.977 66 Y CA -0.256 57.914 58.100 0.117 0.000 1.114 66 Y CB 1.286 39.766 38.460 0.034 0.000 1.182 66 Y HN 0.603 nan 8.280 nan 0.000 0.463 67 Y N -0.470 119.897 120.300 0.112 0.000 2.638 67 Y HA 0.899 5.450 4.550 0.001 0.000 0.339 67 Y C -0.629 175.301 175.900 0.049 0.000 1.084 67 Y CA -1.479 56.657 58.100 0.059 0.000 1.068 67 Y CB 2.001 40.536 38.460 0.124 0.000 1.294 67 Y HN 0.478 nan 8.280 nan 0.000 0.480 68 T N 0.167 114.810 114.554 0.148 0.000 2.893 68 T HA 0.253 4.604 4.350 0.001 0.000 0.337 68 T C -1.805 172.803 174.700 -0.153 0.000 1.587 68 T CA -0.830 61.268 62.100 -0.003 0.000 1.066 68 T CB 1.217 70.039 68.868 -0.076 0.000 1.414 68 T HN 0.808 nan 8.240 nan 0.000 0.488 69 E N 2.127 122.122 120.200 -0.342 0.000 2.392 69 E HA 0.521 4.872 4.350 0.001 0.000 0.264 69 E C -0.616 175.917 176.600 -0.111 0.000 1.024 69 E CA -0.143 55.943 56.400 -0.523 0.000 0.903 69 E CB 0.485 29.875 29.700 -0.516 0.000 0.963 69 E HN 0.428 nan 8.360 nan 0.000 0.432 70 F N -1.347 118.377 119.950 -0.377 0.000 2.693 70 F HA 0.488 5.015 4.527 0.001 0.000 0.309 70 F C -1.416 174.226 175.800 -0.263 0.000 1.129 70 F CA -1.192 56.623 58.000 -0.308 0.000 0.948 70 F CB 1.168 39.884 39.000 -0.473 0.000 1.315 70 F HN 0.120 nan 8.300 nan 0.000 0.447 71 T N 3.657 117.935 114.554 -0.459 0.000 2.864 71 T HA 0.573 4.923 4.350 0.001 0.000 0.299 71 T C -2.872 171.585 174.700 -0.406 0.000 1.011 71 T CA -1.135 60.673 62.100 -0.488 0.000 0.975 71 T CB 1.519 70.268 68.868 -0.200 0.000 0.962 71 T HN 0.416 nan 8.240 nan 0.000 0.448 72 P HA 0.433 nan 4.420 nan 0.000 0.274 72 P C 0.053 177.399 177.300 0.076 0.000 1.237 72 P CA -0.353 62.677 63.100 -0.118 0.000 0.793 72 P CB 0.668 32.346 31.700 -0.038 0.000 0.977 73 T N -2.674 112.010 114.554 0.216 0.000 2.645 73 T HA 0.397 4.747 4.350 0.001 0.000 0.273 73 T C 0.641 175.439 174.700 0.165 0.000 0.960 73 T CA -0.328 61.859 62.100 0.145 0.000 1.051 73 T CB 1.049 69.986 68.868 0.115 0.000 1.366 73 T HN 0.153 nan 8.240 nan 0.000 0.536 74 E N -0.272 119.992 120.200 0.108 0.000 2.340 74 E HA 0.169 4.520 4.350 0.001 0.000 0.194 74 E C 1.719 178.369 176.600 0.083 0.000 0.996 74 E CA 0.496 56.950 56.400 0.090 0.000 0.869 74 E CB 0.031 29.765 29.700 0.056 0.000 0.835 74 E HN 0.475 nan 8.360 nan 0.000 0.493 75 K N 0.518 120.964 120.400 0.076 0.000 2.116 75 K HA 0.033 4.354 4.320 0.001 0.000 0.203 75 K C -0.168 176.459 176.600 0.045 0.000 1.052 75 K CA 0.542 56.859 56.287 0.049 0.000 0.952 75 K CB -0.117 32.404 32.500 0.034 0.000 0.729 75 K HN 0.064 nan 8.250 nan 0.000 0.446 76 D N 2.359 122.803 120.400 0.073 0.000 2.280 76 D HA 0.147 4.787 4.640 0.001 0.000 0.243 76 D C -0.376 175.918 176.300 -0.009 0.000 1.129 76 D CA -0.017 53.966 54.000 -0.029 0.000 0.848 76 D CB 1.092 41.836 40.800 -0.093 0.000 1.107 76 D HN -0.006 nan 8.370 nan 0.000 0.471 77 E N 1.749 121.895 120.200 -0.091 0.000 2.194 77 E HA 0.210 4.561 4.350 0.001 0.000 0.284 77 E C -0.675 175.852 176.600 -0.121 0.000 1.035 77 E CA -0.377 56.028 56.400 0.009 0.000 0.836 77 E CB 0.854 30.566 29.700 0.019 0.000 1.070 77 E HN 0.346 nan 8.360 nan 0.000 0.401 78 Y N 0.974 121.446 120.300 0.286 0.000 2.446 78 Y HA 0.631 5.182 4.550 0.001 0.000 0.338 78 Y C 0.285 176.299 175.900 0.191 0.000 1.055 78 Y CA -0.639 57.581 58.100 0.200 0.000 1.101 78 Y CB 2.057 40.608 38.460 0.152 0.000 1.221 78 Y HN 0.548 nan 8.280 nan 0.000 0.460 79 A N 0.706 123.662 122.820 0.227 0.000 2.602 79 A HA 0.678 4.999 4.320 0.001 0.000 0.290 79 A C -1.867 175.758 177.584 0.067 0.000 1.114 79 A CA -0.721 51.404 52.037 0.146 0.000 0.683 79 A CB 1.097 20.154 19.000 0.095 0.000 1.281 79 A HN 0.789 nan 8.150 nan 0.000 0.416 80 c N 0.492 119.118 118.600 0.044 0.000 2.322 80 c HA 0.795 5.366 4.570 0.001 0.000 0.324 80 c C 0.210 174.282 174.090 -0.030 0.000 1.284 80 c CA -0.448 55.874 56.329 -0.012 0.000 1.606 80 c CB 0.308 42.810 42.510 -0.013 0.000 2.251 80 c HN 0.853 nan 8.230 nan 0.000 0.502 81 R N 4.560 125.022 120.500 -0.064 0.000 2.246 81 R HA 0.691 5.032 4.340 0.001 0.000 0.332 81 R C -1.544 174.686 176.300 -0.116 0.000 0.974 81 R CA -0.210 55.847 56.100 -0.071 0.000 0.837 81 R CB 0.764 31.028 30.300 -0.059 0.000 1.145 81 R HN 0.625 nan 8.270 nan 0.000 0.467 82 V N 4.752 124.602 119.914 -0.105 0.000 2.448 82 V HA 0.407 4.527 4.120 0.001 0.000 0.295 82 V C -0.581 175.455 176.094 -0.096 0.000 1.025 82 V CA -0.942 61.274 62.300 -0.140 0.000 0.859 82 V CB 1.608 33.337 31.823 -0.156 0.000 0.988 82 V HN 0.737 nan 8.190 nan 0.000 0.431 83 N N 2.612 121.253 118.700 -0.097 0.000 2.238 83 N HA 0.511 5.252 4.740 0.001 0.000 0.302 83 N C -1.385 174.124 175.510 -0.003 0.000 1.072 83 N CA -0.437 52.586 53.050 -0.046 0.000 0.792 83 N CB 1.863 40.321 38.487 -0.049 0.000 1.425 83 N HN 0.909 nan 8.380 nan 0.000 0.478 84 H N 1.900 120.913 119.070 -0.095 0.000 3.046 84 H HA 0.160 4.717 4.556 0.001 0.000 0.361 84 H C 0.312 175.622 175.328 -0.030 0.000 1.235 84 H CA -0.483 55.518 56.048 -0.079 0.000 1.146 84 H CB 1.874 31.575 29.762 -0.102 0.000 1.859 84 H HN 0.278 nan 8.280 nan 0.000 0.548 85 V N 3.239 122.824 119.914 -0.549 0.000 2.278 85 V HA -0.276 3.844 4.120 0.001 0.000 0.251 85 V C 2.135 178.180 176.094 -0.083 0.000 1.062 85 V CA 3.483 65.611 62.300 -0.287 0.000 1.038 85 V CB -0.780 30.863 31.823 -0.300 0.000 0.646 85 V HN 0.947 nan 8.190 nan 0.000 0.447 86 T N -1.480 113.115 114.554 0.069 0.000 3.007 86 T HA 0.054 4.404 4.350 0.001 0.000 0.270 86 T C 0.690 175.470 174.700 0.132 0.000 1.107 86 T CA 0.692 62.902 62.100 0.184 0.000 1.118 86 T CB -0.647 68.413 68.868 0.321 0.000 0.889 86 T HN 0.444 nan 8.240 nan 0.000 0.506 87 L N 1.978 123.273 121.223 0.120 0.000 2.334 87 L HA 0.402 4.742 4.340 0.001 0.000 0.277 87 L C 1.345 178.233 176.870 0.030 0.000 1.075 87 L CA -0.661 54.218 54.840 0.065 0.000 0.804 87 L CB 1.604 43.696 42.059 0.055 0.000 1.174 87 L HN 0.151 nan 8.230 nan 0.000 0.438 88 S N 0.381 116.093 115.700 0.021 0.000 2.517 88 S HA 0.173 4.644 4.470 0.001 0.000 0.214 88 S C 0.354 174.956 174.600 0.003 0.000 0.991 88 S CA -0.307 57.899 58.200 0.009 0.000 0.906 88 S CB 0.212 63.418 63.200 0.010 0.000 0.789 88 S HN 0.696 nan 8.310 nan 0.000 0.513 89 Q N 1.716 121.518 119.800 0.004 0.000 2.305 89 Q HA 0.458 4.798 4.340 0.001 0.000 0.271 89 Q C -3.033 172.964 176.000 -0.006 0.000 1.046 89 Q CA -2.467 53.335 55.803 -0.002 0.000 0.798 89 Q CB 2.066 30.804 28.738 -0.000 0.000 1.286 89 Q HN 0.076 nan 8.270 nan 0.000 0.435 90 P HA -0.133 nan 4.420 nan 0.000 0.263 90 P C -0.995 176.294 177.300 -0.018 0.000 1.168 90 P CA 0.443 63.529 63.100 -0.022 0.000 0.759 90 P CB 0.570 32.254 31.700 -0.026 0.000 0.782 91 K N 3.403 123.788 120.400 -0.025 0.000 2.235 91 K HA 0.491 4.811 4.320 0.001 0.000 0.266 91 K C -0.621 175.967 176.600 -0.019 0.000 0.980 91 K CA -0.647 55.630 56.287 -0.017 0.000 0.849 91 K CB 0.548 33.039 32.500 -0.016 0.000 1.098 91 K HN 0.389 nan 8.250 nan 0.000 0.445 92 I N 4.974 125.541 120.570 -0.005 0.000 2.382 92 I HA 0.228 4.399 4.170 0.001 0.000 0.286 92 I C -0.770 175.361 176.117 0.022 0.000 1.002 92 I CA -1.159 60.143 61.300 0.004 0.000 1.135 92 I CB 1.840 39.843 38.000 0.005 0.000 1.288 92 I HN 0.244 nan 8.210 nan 0.000 0.448 93 V N 6.623 126.558 119.914 0.034 0.000 2.394 93 V HA 0.324 4.445 4.120 0.001 0.000 0.282 93 V C 0.281 176.430 176.094 0.092 0.000 1.031 93 V CA -0.941 61.395 62.300 0.061 0.000 0.881 93 V CB 1.281 33.148 31.823 0.072 0.000 0.982 93 V HN 0.626 nan 8.190 nan 0.000 0.451 94 K N 3.160 123.618 120.400 0.098 0.000 2.185 94 K HA 0.222 4.543 4.320 0.001 0.000 0.271 94 K C -0.606 176.116 176.600 0.203 0.000 1.013 94 K CA -0.429 55.942 56.287 0.140 0.000 0.943 94 K CB 1.343 33.900 32.500 0.094 0.000 0.998 94 K HN 0.736 nan 8.250 nan 0.000 0.468 95 W N 3.784 125.143 121.300 0.098 0.000 2.316 95 W HA 0.109 4.770 4.660 0.001 0.000 0.311 95 W C -0.683 175.914 176.519 0.130 0.000 1.217 95 W CA -0.160 57.252 57.345 0.113 0.000 1.199 95 W CB 0.658 30.189 29.460 0.118 0.000 1.202 95 W HN 0.443 nan 8.180 nan 0.000 0.528 96 D N 5.490 125.512 120.400 -0.631 0.000 2.492 96 D HA 0.182 4.822 4.640 0.001 0.000 0.248 96 D C 1.323 177.114 176.300 -0.848 0.000 1.101 96 D CA -0.606 52.978 54.000 -0.692 0.000 0.840 96 D CB 1.476 42.121 40.800 -0.258 0.000 1.209 96 D HN 0.685 nan 8.370 nan 0.000 0.524 97 R N 2.279 122.224 120.500 -0.925 0.000 2.211 97 R HA -0.095 4.245 4.340 0.001 0.000 0.240 97 R C -0.236 175.991 176.300 -0.121 0.000 1.144 97 R CA 0.951 56.799 56.100 -0.420 0.000 0.992 97 R CB -0.027 30.117 30.300 -0.261 0.000 0.869 97 R HN 0.281 nan 8.270 nan 0.000 0.462 98 D N -0.142 120.175 120.400 -0.138 0.000 2.368 98 D HA 0.223 4.863 4.640 0.001 0.000 0.218 98 D C 0.490 176.778 176.300 -0.020 0.000 1.112 98 D CA 0.332 54.302 54.000 -0.050 0.000 0.834 98 D CB 0.427 41.194 40.800 -0.054 0.000 0.953 98 D HN 0.190 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.595 119.600 -0.008 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.322 55.300 0.036 0.000 0.988 99 M CB 0.000 32.613 32.600 0.022 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411