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 2ve6_1_K DATA FIRST_RESID 1 DATA SEQUENCE MQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHASMAEP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.381 176.300 0.136 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 Q N 1.598 121.481 119.800 0.140 0.000 2.309 2 Q HA 0.568 4.908 4.340 -0.000 0.000 0.273 2 Q C -1.347 174.775 176.000 0.203 0.000 1.040 2 Q CA -0.840 55.089 55.803 0.210 0.000 0.834 2 Q CB 3.772 32.607 28.738 0.163 0.000 1.345 2 Q HN 0.455 nan 8.270 nan 0.000 0.414 3 K N 1.535 122.103 120.400 0.280 0.000 2.345 3 K HA 0.371 4.690 4.320 -0.000 0.000 0.255 3 K C -0.715 176.022 176.600 0.227 0.000 0.934 3 K CA -0.544 55.878 56.287 0.225 0.000 0.801 3 K CB 1.914 34.545 32.500 0.219 0.000 1.137 3 K HN 0.681 nan 8.250 nan 0.000 0.424 4 T N 1.044 115.693 114.554 0.158 0.000 2.814 4 T HA 0.234 4.583 4.350 -0.000 0.000 0.297 4 T C -2.364 172.391 174.700 0.091 0.000 0.956 4 T CA -1.702 60.466 62.100 0.115 0.000 1.123 4 T CB 0.478 69.400 68.868 0.089 0.000 0.902 4 T HN 0.178 nan 8.240 nan 0.000 0.528 5 P HA 0.093 nan 4.420 nan 0.000 0.267 5 P C -0.426 176.908 177.300 0.057 0.000 1.200 5 P CA -0.122 62.997 63.100 0.031 0.000 0.772 5 P CB 0.335 31.899 31.700 -0.227 0.000 0.855 6 Q N 2.481 122.342 119.800 0.102 0.000 2.394 6 Q HA 0.414 4.753 4.340 -0.000 0.000 0.259 6 Q C -0.097 175.958 176.000 0.091 0.000 1.021 6 Q CA -0.250 55.606 55.803 0.089 0.000 0.805 6 Q CB 1.007 29.805 28.738 0.100 0.000 1.226 6 Q HN 0.468 nan 8.270 nan 0.000 0.476 7 I N 1.859 122.472 120.570 0.072 0.000 2.440 7 I HA 0.256 4.425 4.170 -0.000 0.000 0.294 7 I C 0.212 176.413 176.117 0.140 0.000 0.995 7 I CA -0.411 60.939 61.300 0.084 0.000 1.306 7 I CB 0.969 38.992 38.000 0.037 0.000 1.407 7 I HN 0.290 nan 8.210 nan 0.000 0.501 8 Q N 5.064 124.992 119.800 0.213 0.000 2.295 8 Q HA 0.433 4.772 4.340 -0.000 0.000 0.259 8 Q C -1.472 174.757 176.000 0.381 0.000 0.966 8 Q CA -0.557 55.419 55.803 0.289 0.000 0.763 8 Q CB 3.000 31.924 28.738 0.309 0.000 1.283 8 Q HN 0.414 nan 8.270 nan 0.000 0.445 9 V N 3.962 124.070 119.914 0.322 0.000 2.394 9 V HA 0.603 4.723 4.120 -0.000 0.000 0.282 9 V C -0.811 175.546 176.094 0.440 0.000 1.031 9 V CA -0.501 61.950 62.300 0.252 0.000 0.881 9 V CB -0.006 31.945 31.823 0.215 0.000 0.982 9 V HN 0.703 nan 8.190 nan 0.000 0.451 10 Y N 1.741 122.094 120.300 0.087 0.000 2.641 10 Y HA 0.738 5.288 4.550 -0.000 0.000 0.333 10 Y C -0.276 175.567 175.900 -0.095 0.000 1.174 10 Y CA -1.246 56.937 58.100 0.137 0.000 1.057 10 Y CB 0.943 39.484 38.460 0.135 0.000 1.322 10 Y HN 0.563 nan 8.280 nan 0.000 0.457 11 S N 1.569 117.337 115.700 0.115 0.000 2.646 11 S HA 0.459 4.929 4.470 -0.000 0.000 0.276 11 S C 0.793 175.462 174.600 0.114 0.000 1.222 11 S CA -0.436 57.761 58.200 -0.007 0.000 1.014 11 S CB 2.158 65.457 63.200 0.165 0.000 0.991 11 S HN 1.041 nan 8.310 nan 0.000 0.533 12 R N 0.614 121.128 120.500 0.022 0.000 2.064 12 R HA -0.015 4.324 4.340 -0.000 0.000 0.228 12 R C 0.309 176.527 176.300 -0.137 0.000 1.144 12 R CA 1.021 57.077 56.100 -0.072 0.000 0.932 12 R CB -0.380 29.823 30.300 -0.161 0.000 0.833 12 R HN 0.787 nan 8.270 nan 0.000 0.429 13 H N 0.213 119.330 119.070 0.078 0.000 2.496 13 H HA 0.294 4.850 4.556 -0.001 0.000 0.342 13 H C -2.147 173.242 175.328 0.101 0.000 1.170 13 H CA -2.394 53.694 56.048 0.068 0.000 1.274 13 H CB 0.908 30.690 29.762 0.034 0.000 1.538 13 H HN 0.170 nan 8.280 nan 0.000 0.542 14 P HA -0.020 nan 4.420 nan 0.000 0.264 14 P C -2.306 175.102 177.300 0.179 0.000 1.183 14 P CA -0.636 62.569 63.100 0.175 0.000 0.763 14 P CB -0.243 31.531 31.700 0.124 0.000 0.807 15 P HA 0.187 nan 4.420 nan 0.000 0.276 15 P C -0.678 176.705 177.300 0.139 0.000 1.243 15 P CA 0.257 63.503 63.100 0.243 0.000 0.768 15 P CB 0.956 32.878 31.700 0.370 0.000 0.856 16 E N 2.126 122.379 120.200 0.089 0.000 2.263 16 E HA 0.234 4.584 4.350 -0.000 0.000 0.268 16 E C -0.638 175.977 176.600 0.025 0.000 0.884 16 E CA -0.893 55.535 56.400 0.046 0.000 0.766 16 E CB 1.287 30.997 29.700 0.017 0.000 1.196 16 E HN 0.356 nan 8.360 nan 0.000 0.416 17 N N 1.347 120.070 118.700 0.038 0.000 2.452 17 N HA 0.143 4.882 4.740 -0.000 0.000 0.266 17 N C 0.890 176.402 175.510 0.002 0.000 1.209 17 N CA 1.218 54.288 53.050 0.033 0.000 0.929 17 N CB 1.249 39.765 38.487 0.048 0.000 1.063 17 N HN 0.916 nan 8.380 nan 0.000 0.472 18 G N 1.583 110.371 108.800 -0.019 0.000 2.308 18 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 18 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 18 G C 0.015 174.878 174.900 -0.062 0.000 1.032 18 G CA -0.284 44.799 45.100 -0.030 0.000 0.623 18 G HN 0.454 nan 8.290 nan 0.000 0.506 19 K N 2.356 122.709 120.400 -0.079 0.000 2.298 19 K HA 0.427 4.747 4.320 -0.000 0.000 0.280 19 K C -2.335 174.164 176.600 -0.169 0.000 1.032 19 K CA -1.622 54.605 56.287 -0.100 0.000 0.958 19 K CB 1.475 33.926 32.500 -0.082 0.000 0.978 19 K HN 0.284 nan 8.250 nan 0.000 0.472 20 P HA 0.173 nan 4.420 nan 0.000 0.276 20 P C -0.469 176.717 177.300 -0.189 0.000 1.230 20 P CA -0.178 62.811 63.100 -0.184 0.000 0.776 20 P CB 0.886 32.525 31.700 -0.102 0.000 0.888 21 N N 1.892 120.426 118.700 -0.278 0.000 3.316 21 N HA 0.535 5.274 4.740 -0.000 0.000 0.300 21 N C -1.423 174.123 175.510 0.059 0.000 1.567 21 N CA -0.709 52.266 53.050 -0.125 0.000 0.821 21 N CB 1.233 39.613 38.487 -0.178 0.000 1.748 21 N HN 0.223 nan 8.380 nan 0.000 0.603 22 I N 1.440 122.138 120.570 0.214 0.000 2.545 22 I HA 0.361 4.530 4.170 -0.000 0.000 0.292 22 I C -0.962 175.189 176.117 0.058 0.000 1.040 22 I CA -0.925 60.503 61.300 0.212 0.000 1.068 22 I CB 2.303 40.357 38.000 0.090 0.000 1.251 22 I HN 0.294 nan 8.210 nan 0.000 0.424 23 L N 7.076 128.118 121.223 -0.302 0.000 2.265 23 L HA 0.486 4.825 4.340 -0.000 0.000 0.289 23 L C -0.604 175.968 176.870 -0.497 0.000 1.033 23 L CA -0.090 54.284 54.840 -0.776 0.000 0.814 23 L CB 0.525 41.668 42.059 -1.528 0.000 1.203 23 L HN 0.455 nan 8.230 nan 0.000 0.423 24 N N 3.788 122.143 118.700 -0.576 0.000 2.456 24 N HA 0.296 5.036 4.740 -0.000 0.000 0.288 24 N C -1.096 174.112 175.510 -0.503 0.000 1.059 24 N CA -0.249 52.475 53.050 -0.542 0.000 0.946 24 N CB 1.716 39.706 38.487 -0.828 0.000 1.150 24 N HN 0.613 nan 8.380 nan 0.000 0.479 25 c N 4.211 122.689 118.600 -0.202 0.000 2.335 25 c HA 0.345 4.915 4.570 -0.000 0.000 0.318 25 c C -0.725 173.433 174.090 0.114 0.000 1.150 25 c CA -0.766 55.534 56.329 -0.048 0.000 1.466 25 c CB -1.622 40.858 42.510 -0.051 0.000 2.024 25 c HN 0.675 nan 8.230 nan 0.000 0.429 26 Y N 6.117 126.480 120.300 0.104 0.000 2.700 26 Y HA 0.527 5.077 4.550 -0.000 0.000 0.333 26 Y C -0.026 175.990 175.900 0.194 0.000 1.036 26 Y CA -0.265 57.953 58.100 0.197 0.000 1.287 26 Y CB 0.503 39.165 38.460 0.336 0.000 1.132 26 Y HN 0.537 nan 8.280 nan 0.000 0.510 27 V N 5.115 125.003 119.914 -0.044 0.000 2.583 27 V HA 0.413 4.533 4.120 -0.000 0.000 0.287 27 V C 0.354 176.463 176.094 0.025 0.000 1.051 27 V CA 0.067 62.367 62.300 -0.001 0.000 1.010 27 V CB 1.220 33.022 31.823 -0.035 0.000 0.988 27 V HN 0.778 nan 8.190 nan 0.000 0.478 28 T N 2.990 117.638 114.554 0.155 0.000 2.821 28 T HA 0.416 4.765 4.350 -0.000 0.000 0.306 28 T C -1.050 173.800 174.700 0.249 0.000 1.313 28 T CA -0.381 61.809 62.100 0.150 0.000 1.012 28 T CB 1.451 70.295 68.868 -0.040 0.000 1.298 28 T HN 0.797 nan 8.240 nan 0.000 0.502 29 Q N 1.028 120.896 119.800 0.114 0.000 2.459 29 Q HA -0.141 4.199 4.340 -0.000 0.000 0.314 29 Q C -1.149 174.968 176.000 0.195 0.000 1.432 29 Q CA 0.790 56.657 55.803 0.105 0.000 0.823 29 Q CB -2.073 26.729 28.738 0.106 0.000 1.124 29 Q HN 0.546 nan 8.270 nan 0.000 0.392 30 F N -2.597 117.428 119.950 0.124 0.000 2.626 30 F HA 0.871 5.397 4.527 -0.000 0.000 0.311 30 F C -0.551 175.443 175.800 0.324 0.000 1.088 30 F CA -1.179 56.871 58.000 0.083 0.000 0.949 30 F CB 1.851 40.711 39.000 -0.233 0.000 1.322 30 F HN 0.097 nan 8.300 nan 0.000 0.461 31 H N 1.571 120.913 119.070 0.453 0.000 3.129 31 H HA 0.377 4.933 4.556 -0.000 0.000 0.342 31 H C -3.321 172.291 175.328 0.473 0.000 1.092 31 H CA -1.619 54.707 56.048 0.463 0.000 1.310 31 H CB 3.159 33.108 29.762 0.313 0.000 1.932 31 H HN 0.580 nan 8.280 nan 0.000 0.507 32 P HA 0.142 nan 4.420 nan 0.000 0.273 32 P C -2.242 175.040 177.300 -0.029 0.000 1.250 32 P CA -1.128 61.740 63.100 -0.386 0.000 0.793 32 P CB 0.811 32.364 31.700 -0.245 0.000 1.011 33 P HA -0.091 nan 4.420 nan 0.000 0.222 33 P C 0.544 177.797 177.300 -0.078 0.000 1.153 33 P CA 1.089 63.808 63.100 -0.636 0.000 0.798 33 P CB -0.379 30.410 31.700 -1.518 0.000 0.796 34 H N 0.591 119.575 119.070 -0.143 0.000 3.107 34 H HA 0.326 4.882 4.556 -0.001 0.000 0.301 34 H C -0.166 175.162 175.328 -0.000 0.000 0.981 34 H CA 0.668 56.666 56.048 -0.084 0.000 1.443 34 H CB -0.448 29.243 29.762 -0.119 0.000 1.479 34 H HN -0.007 nan 8.280 nan 0.000 0.564 35 I N 3.696 124.007 120.570 -0.431 0.000 2.882 35 I HA 0.204 4.374 4.170 -0.000 0.000 0.298 35 I C -1.521 174.394 176.117 -0.337 0.000 1.462 35 I CA -0.715 60.417 61.300 -0.279 0.000 1.000 35 I CB 1.947 39.789 38.000 -0.264 0.000 1.340 35 I HN 0.720 nan 8.210 nan 0.000 0.462 36 E N 5.948 126.006 120.200 -0.237 0.000 2.155 36 E HA 0.526 4.875 4.350 -0.000 0.000 0.264 36 E C -1.677 174.835 176.600 -0.147 0.000 0.886 36 E CA -0.635 55.657 56.400 -0.180 0.000 0.752 36 E CB 1.475 31.093 29.700 -0.136 0.000 1.133 36 E HN 0.392 nan 8.360 nan 0.000 0.414 37 I N 3.373 123.864 120.570 -0.131 0.000 2.460 37 I HA 0.312 4.482 4.170 -0.000 0.000 0.298 37 I C -0.422 175.642 176.117 -0.089 0.000 0.989 37 I CA -0.220 61.013 61.300 -0.112 0.000 1.173 37 I CB 1.846 39.785 38.000 -0.102 0.000 1.338 37 I HN 0.525 nan 8.210 nan 0.000 0.456 38 Q N 5.920 125.671 119.800 -0.082 0.000 2.281 38 Q HA 0.538 4.877 4.340 -0.000 0.000 0.263 38 Q C -1.730 174.231 176.000 -0.067 0.000 0.989 38 Q CA -0.595 55.166 55.803 -0.069 0.000 0.852 38 Q CB 1.820 30.520 28.738 -0.064 0.000 1.337 38 Q HN 0.550 nan 8.270 nan 0.000 0.418 39 M N 4.195 123.760 119.600 -0.059 0.000 2.363 39 M HA 0.521 5.001 4.480 -0.000 0.000 0.343 39 M C -0.886 175.397 176.300 -0.028 0.000 1.165 39 M CA -0.560 54.711 55.300 -0.049 0.000 1.046 39 M CB 1.115 33.679 32.600 -0.060 0.000 1.648 39 M HN 0.457 nan 8.290 nan 0.000 0.452 40 L N 2.355 123.569 121.223 -0.014 0.000 2.381 40 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 40 L C -0.413 176.433 176.870 -0.039 0.000 0.997 40 L CA -0.756 54.072 54.840 -0.020 0.000 0.818 40 L CB 2.280 44.322 42.059 -0.028 0.000 1.310 40 L HN 0.638 nan 8.230 nan 0.000 0.416 41 K N 2.951 123.290 120.400 -0.101 0.000 2.449 41 K HA 0.295 4.614 4.320 -0.000 0.000 0.257 41 K C -0.550 175.936 176.600 -0.190 0.000 0.989 41 K CA -0.447 55.666 56.287 -0.291 0.000 0.916 41 K CB 0.529 32.885 32.500 -0.240 0.000 1.136 41 K HN 0.650 nan 8.250 nan 0.000 0.439 42 N N 3.098 121.691 118.700 -0.179 0.000 2.735 42 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 42 N C 0.398 175.898 175.510 -0.018 0.000 1.083 42 N CA 1.500 54.506 53.050 -0.073 0.000 0.703 42 N CB -1.549 36.890 38.487 -0.080 0.000 1.005 42 N HN 1.052 nan 8.380 nan 0.000 0.550 43 G N -1.316 107.490 108.800 0.011 0.000 2.143 43 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.248 43 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.248 43 G C -0.076 174.823 174.900 -0.002 0.000 0.991 43 G CA 0.803 45.917 45.100 0.022 0.000 0.689 43 G HN 0.800 nan 8.290 nan 0.000 0.522 44 K N 0.311 120.699 120.400 -0.020 0.000 2.371 44 K HA 0.579 4.899 4.320 -0.000 0.000 0.251 44 K C 0.481 177.067 176.600 -0.024 0.000 0.934 44 K CA -1.047 55.228 56.287 -0.020 0.000 0.798 44 K CB 1.147 33.635 32.500 -0.020 0.000 1.204 44 K HN 0.098 nan 8.250 nan 0.000 0.427 45 K N 2.793 123.181 120.400 -0.020 0.000 2.469 45 K HA 0.048 4.368 4.320 -0.000 0.000 0.274 45 K C -0.007 176.584 176.600 -0.014 0.000 0.983 45 K CA 0.259 56.533 56.287 -0.020 0.000 0.974 45 K CB 0.339 32.827 32.500 -0.021 0.000 0.913 45 K HN 0.463 nan 8.250 nan 0.000 0.493 46 I N 4.663 125.227 120.570 -0.011 0.000 2.428 46 I HA 0.042 4.212 4.170 -0.000 0.000 0.289 46 I C -0.878 175.234 176.117 -0.007 0.000 1.019 46 I CA -1.860 59.442 61.300 0.003 0.000 1.351 46 I CB 1.319 39.330 38.000 0.018 0.000 1.412 46 I HN 0.629 nan 8.210 nan 0.000 0.513 47 P HA -0.125 nan 4.420 nan 0.000 0.213 47 P C -0.530 176.759 177.300 -0.017 0.000 1.170 47 P CA 1.392 64.488 63.100 -0.007 0.000 0.893 47 P CB 0.042 31.743 31.700 0.002 0.000 0.784 48 K N 0.690 121.078 120.400 -0.020 0.000 2.323 48 K HA 0.562 4.882 4.320 -0.000 0.000 0.259 48 K C -0.853 175.709 176.600 -0.065 0.000 0.947 48 K CA -1.050 55.214 56.287 -0.038 0.000 0.819 48 K CB 2.462 34.944 32.500 -0.029 0.000 1.109 48 K HN -0.114 nan 8.250 nan 0.000 0.429 49 V N -0.831 119.027 119.914 -0.094 0.000 2.462 49 V HA 0.359 4.479 4.120 -0.000 0.000 0.288 49 V C -0.823 175.149 176.094 -0.203 0.000 1.020 49 V CA -0.905 61.305 62.300 -0.150 0.000 0.857 49 V CB 1.149 32.903 31.823 -0.115 0.000 1.013 49 V HN 0.828 nan 8.190 nan 0.000 0.431 50 E N 5.669 125.650 120.200 -0.365 0.000 2.259 50 E HA 0.557 4.907 4.350 -0.000 0.000 0.281 50 E C -0.640 175.753 176.600 -0.344 0.000 1.037 50 E CA -0.198 55.981 56.400 -0.368 0.000 0.854 50 E CB 1.505 30.947 29.700 -0.430 0.000 1.051 50 E HN 0.703 nan 8.360 nan 0.000 0.409 51 M N 2.103 121.647 119.600 -0.094 0.000 2.311 51 M HA 0.228 4.708 4.480 -0.000 0.000 0.325 51 M C -0.025 176.327 176.300 0.087 0.000 1.061 51 M CA -0.851 54.459 55.300 0.017 0.000 0.957 51 M CB 1.936 34.533 32.600 -0.004 0.000 1.646 51 M HN 0.473 nan 8.290 nan 0.000 0.434 52 S N 1.184 116.974 115.700 0.150 0.000 2.585 52 S HA 0.224 4.694 4.470 -0.000 0.000 0.273 52 S C -0.292 174.360 174.600 0.087 0.000 1.339 52 S CA -0.781 57.498 58.200 0.131 0.000 1.028 52 S CB 0.686 63.981 63.200 0.158 0.000 0.906 52 S HN 0.581 nan 8.310 nan 0.000 0.528 53 D N 1.205 121.645 120.400 0.067 0.000 2.362 53 D HA 0.102 4.742 4.640 -0.000 0.000 0.242 53 D C 0.063 176.379 176.300 0.025 0.000 1.132 53 D CA 0.108 54.134 54.000 0.043 0.000 0.907 53 D CB 0.540 41.363 40.800 0.039 0.000 1.195 53 D HN 0.641 nan 8.370 nan 0.000 0.429 54 M N 1.331 120.940 119.600 0.016 0.000 2.200 54 M HA 0.117 4.597 4.480 -0.000 0.000 0.355 54 M C -0.487 175.797 176.300 -0.027 0.000 1.283 54 M CA 0.346 55.641 55.300 -0.009 0.000 1.124 54 M CB 0.334 32.950 32.600 0.028 0.000 1.625 54 M HN 0.203 nan 8.290 nan 0.000 0.463 55 S N 3.836 119.377 115.700 -0.265 0.000 2.810 55 S HA 0.835 5.305 4.470 -0.000 0.000 0.315 55 S C -1.174 173.210 174.600 -0.360 0.000 1.138 55 S CA -0.695 57.326 58.200 -0.299 0.000 0.889 55 S CB 1.605 64.527 63.200 -0.462 0.000 1.236 55 S HN 0.668 nan 8.310 nan 0.000 0.548 56 F N -0.863 118.875 119.950 -0.354 0.000 2.588 56 F HA 0.842 5.369 4.527 -0.001 0.000 0.310 56 F C -0.247 175.572 175.800 0.031 0.000 1.082 56 F CA -0.825 57.008 58.000 -0.279 0.000 0.929 56 F CB 0.856 39.479 39.000 -0.629 0.000 1.254 56 F HN 0.410 nan 8.300 nan 0.000 0.455 57 S N 1.165 116.965 115.700 0.167 0.000 2.652 57 S HA 0.265 4.735 4.470 -0.000 0.000 0.267 57 S C 0.841 175.344 174.600 -0.162 0.000 1.201 57 S CA -0.869 57.333 58.200 0.004 0.000 0.996 57 S CB 1.012 64.218 63.200 0.010 0.000 1.054 57 S HN 0.741 nan 8.310 nan 0.000 0.561 58 K N 1.010 121.276 120.400 -0.223 0.000 2.515 58 K HA -0.069 4.251 4.320 -0.000 0.000 0.196 58 K C 0.506 176.838 176.600 -0.447 0.000 1.038 58 K CA 1.004 57.083 56.287 -0.346 0.000 0.967 58 K CB -0.135 32.211 32.500 -0.256 0.000 0.780 58 K HN 0.527 nan 8.250 nan 0.000 0.483 59 D N -1.405 118.829 120.400 -0.276 0.000 2.395 59 D HA -0.070 4.570 4.640 -0.000 0.000 0.226 59 D C -0.316 175.940 176.300 -0.073 0.000 1.146 59 D CA -0.411 53.460 54.000 -0.216 0.000 0.830 59 D CB -0.507 40.255 40.800 -0.064 0.000 0.958 59 D HN 0.306 nan 8.370 nan 0.000 0.501 60 W N 0.425 121.764 121.300 0.064 0.000 2.323 60 W HA -0.287 4.373 4.660 -0.001 0.000 0.261 60 W C 0.343 176.738 176.519 -0.206 0.000 1.029 60 W CA 0.469 57.791 57.345 -0.038 0.000 0.499 60 W CB -2.317 27.066 29.460 -0.128 0.000 2.045 60 W HN 0.231 nan 8.180 nan 0.000 1.374 61 S N 0.538 116.271 115.700 0.056 0.000 2.537 61 S HA 0.662 5.132 4.470 -0.000 0.000 0.275 61 S C -0.226 174.283 174.600 -0.151 0.000 1.272 61 S CA -0.835 57.345 58.200 -0.034 0.000 1.050 61 S CB 0.874 64.093 63.200 0.032 0.000 0.961 61 S HN 0.065 nan 8.310 nan 0.000 0.496 62 F N 2.277 122.082 119.950 -0.243 0.000 2.380 62 F HA 0.546 5.073 4.527 -0.000 0.000 0.325 62 F C 0.316 175.757 175.800 -0.597 0.000 1.136 62 F CA -0.330 57.398 58.000 -0.453 0.000 1.171 62 F CB 0.692 39.282 39.000 -0.682 0.000 1.230 62 F HN 0.785 nan 8.300 nan 0.000 0.554 63 Y N 0.510 120.725 120.300 -0.142 0.000 2.609 63 Y HA 0.806 5.356 4.550 -0.000 0.000 0.336 63 Y C -1.663 174.263 175.900 0.044 0.000 1.129 63 Y CA -1.895 56.146 58.100 -0.098 0.000 1.040 63 Y CB 1.394 39.749 38.460 -0.175 0.000 1.310 63 Y HN 0.631 nan 8.280 nan 0.000 0.460 64 I N 2.505 123.183 120.570 0.179 0.000 2.842 64 I HA 0.542 4.712 4.170 -0.000 0.000 0.297 64 I C -2.315 173.885 176.117 0.138 0.000 1.380 64 I CA -1.165 60.226 61.300 0.151 0.000 1.018 64 I CB 2.272 40.361 38.000 0.148 0.000 1.311 64 I HN 0.809 nan 8.210 nan 0.000 0.439 65 L N 6.761 128.121 121.223 0.229 0.000 2.319 65 L HA 0.844 5.183 4.340 -0.000 0.000 0.281 65 L C -0.632 176.358 176.870 0.200 0.000 1.005 65 L CA -0.085 54.923 54.840 0.280 0.000 0.828 65 L CB 1.265 43.550 42.059 0.378 0.000 1.227 65 L HN 0.634 nan 8.230 nan 0.000 0.415 66 A N 4.946 127.843 122.820 0.128 0.000 2.305 66 A HA 0.782 5.101 4.320 -0.000 0.000 0.322 66 A C -0.892 176.731 177.584 0.066 0.000 1.187 66 A CA -0.384 51.688 52.037 0.059 0.000 0.825 66 A CB 0.396 19.385 19.000 -0.018 0.000 1.164 66 A HN 0.906 nan 8.150 nan 0.000 0.498 67 H N -0.339 118.693 119.070 -0.064 0.000 2.985 67 H HA 0.860 5.416 4.556 -0.000 0.000 0.360 67 H C -1.435 173.844 175.328 -0.082 0.000 1.221 67 H CA -0.273 55.713 56.048 -0.104 0.000 1.121 67 H CB 1.711 31.421 29.762 -0.087 0.000 1.854 67 H HN 0.707 nan 8.280 nan 0.000 0.551 68 T N 0.297 114.822 114.554 -0.048 0.000 2.957 68 T HA 0.163 4.513 4.350 -0.000 0.000 0.336 68 T C -1.405 173.324 174.700 0.049 0.000 1.462 68 T CA -0.735 61.331 62.100 -0.057 0.000 1.073 68 T CB 1.648 70.467 68.868 -0.081 0.000 1.319 68 T HN 0.613 nan 8.240 nan 0.000 0.485 69 E N 2.532 122.781 120.200 0.082 0.000 2.360 69 E HA 0.479 4.829 4.350 -0.000 0.000 0.269 69 E C -0.535 176.189 176.600 0.206 0.000 1.022 69 E CA 0.149 56.626 56.400 0.128 0.000 0.887 69 E CB 0.664 30.411 29.700 0.078 0.000 0.990 69 E HN 0.520 nan 8.360 nan 0.000 0.426 70 F N -1.400 118.491 119.950 -0.099 0.000 2.719 70 F HA 0.409 4.936 4.527 -0.001 0.000 0.309 70 F C -1.325 174.405 175.800 -0.117 0.000 1.138 70 F CA -1.022 56.903 58.000 -0.125 0.000 0.943 70 F CB 1.180 39.982 39.000 -0.329 0.000 1.304 70 F HN 0.025 nan 8.300 nan 0.000 0.445 71 T N 3.922 118.243 114.554 -0.388 0.000 2.791 71 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 71 T C -2.874 171.625 174.700 -0.336 0.000 0.999 71 T CA -1.229 60.597 62.100 -0.457 0.000 0.952 71 T CB 1.418 70.196 68.868 -0.149 0.000 0.938 71 T HN 0.418 nan 8.240 nan 0.000 0.444 72 P HA 0.421 nan 4.420 nan 0.000 0.278 72 P C -0.195 177.193 177.300 0.147 0.000 1.238 72 P CA -0.347 62.786 63.100 0.056 0.000 0.794 72 P CB 0.708 32.525 31.700 0.195 0.000 0.955 73 T N -2.409 112.306 114.554 0.269 0.000 2.804 73 T HA 0.333 4.682 4.350 -0.000 0.000 0.290 73 T C 0.910 175.718 174.700 0.180 0.000 1.099 73 T CA -0.663 61.545 62.100 0.180 0.000 1.011 73 T CB 1.202 70.165 68.868 0.157 0.000 1.291 73 T HN 0.185 nan 8.240 nan 0.000 0.523 74 E N 0.713 120.981 120.200 0.114 0.000 2.031 74 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 74 E C 2.341 178.994 176.600 0.088 0.000 0.994 74 E CA 2.265 58.715 56.400 0.084 0.000 0.800 74 E CB -0.681 29.050 29.700 0.052 0.000 0.752 74 E HN 0.910 nan 8.360 nan 0.000 0.447 75 T N -0.542 114.065 114.554 0.088 0.000 2.809 75 T HA -0.073 4.276 4.350 -0.000 0.000 0.260 75 T C 0.654 175.408 174.700 0.091 0.000 1.039 75 T CA 0.311 62.452 62.100 0.068 0.000 1.141 75 T CB -0.422 68.475 68.868 0.048 0.000 0.869 75 T HN -0.183 nan 8.240 nan 0.000 0.437 76 D N 3.350 123.835 120.400 0.141 0.000 2.472 76 D HA 0.230 4.870 4.640 -0.000 0.000 0.248 76 D C 0.193 176.622 176.300 0.215 0.000 1.174 76 D CA 0.577 54.655 54.000 0.130 0.000 0.883 76 D CB 0.682 41.603 40.800 0.201 0.000 1.149 76 D HN 0.574 nan 8.370 nan 0.000 0.488 77 T N 0.461 115.068 114.554 0.089 0.000 2.756 77 T HA 0.432 4.782 4.350 -0.000 0.000 0.290 77 T C -0.439 174.363 174.700 0.170 0.000 0.985 77 T CA -0.819 61.396 62.100 0.191 0.000 0.955 77 T CB 0.181 69.093 68.868 0.073 0.000 0.930 77 T HN 0.082 nan 8.240 nan 0.000 0.451 78 Y N 1.869 122.370 120.300 0.336 0.000 2.334 78 Y HA 0.672 5.222 4.550 -0.000 0.000 0.328 78 Y C 0.585 176.635 175.900 0.251 0.000 1.130 78 Y CA -0.659 57.576 58.100 0.225 0.000 1.163 78 Y CB 1.589 40.092 38.460 0.073 0.000 1.207 78 Y HN 1.075 nan 8.280 nan 0.000 0.471 79 A N 1.069 124.022 122.820 0.221 0.000 2.486 79 A HA 0.762 5.082 4.320 -0.000 0.000 0.289 79 A C -1.616 175.949 177.584 -0.032 0.000 1.176 79 A CA -0.702 51.355 52.037 0.033 0.000 0.757 79 A CB 1.392 20.253 19.000 -0.231 0.000 1.337 79 A HN 0.811 nan 8.150 nan 0.000 0.423 80 c N 0.794 119.336 118.600 -0.097 0.000 2.571 80 c HA 0.703 5.273 4.570 -0.000 0.000 0.343 80 c C -0.221 173.802 174.090 -0.111 0.000 1.082 80 c CA -0.461 55.818 56.329 -0.084 0.000 1.339 80 c CB -0.444 42.034 42.510 -0.055 0.000 1.893 80 c HN 0.903 nan 8.230 nan 0.000 0.445 81 R N 4.154 124.588 120.500 -0.109 0.000 2.312 81 R HA 0.784 5.124 4.340 -0.000 0.000 0.311 81 R C -1.205 175.038 176.300 -0.094 0.000 1.004 81 R CA -0.208 55.828 56.100 -0.107 0.000 0.902 81 R CB 1.140 31.382 30.300 -0.097 0.000 1.073 81 R HN 0.619 nan 8.270 nan 0.000 0.457 82 V N 4.731 124.588 119.914 -0.094 0.000 2.531 82 V HA 0.338 4.457 4.120 -0.000 0.000 0.301 82 V C -0.579 175.464 176.094 -0.085 0.000 1.034 82 V CA -0.838 61.395 62.300 -0.111 0.000 0.865 82 V CB 1.723 33.459 31.823 -0.145 0.000 0.995 82 V HN 0.695 nan 8.190 nan 0.000 0.424 83 K N 4.354 124.706 120.400 -0.080 0.000 2.235 83 K HA 0.542 4.861 4.320 -0.000 0.000 0.266 83 K C -1.208 175.392 176.600 0.000 0.000 0.980 83 K CA -0.503 55.761 56.287 -0.039 0.000 0.849 83 K CB 1.024 33.498 32.500 -0.043 0.000 1.098 83 K HN 0.955 nan 8.250 nan 0.000 0.445 84 H N 1.943 120.956 119.070 -0.095 0.000 2.980 84 H HA 0.300 4.856 4.556 -0.000 0.000 0.367 84 H C -0.114 175.203 175.328 -0.017 0.000 1.206 84 H CA -0.055 55.945 56.048 -0.081 0.000 1.126 84 H CB 2.484 32.171 29.762 -0.125 0.000 1.838 84 H HN 0.710 nan 8.280 nan 0.000 0.552 85 A N 2.263 124.782 122.820 -0.502 0.000 2.121 85 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 85 A C 2.230 179.751 177.584 -0.105 0.000 1.154 85 A CA 1.649 53.526 52.037 -0.265 0.000 0.679 85 A CB -0.379 18.450 19.000 -0.286 0.000 0.795 85 A HN 0.586 nan 8.150 nan 0.000 0.458 86 S N -0.837 114.878 115.700 0.026 0.000 2.345 86 S HA -0.006 4.464 4.470 -0.000 0.000 0.220 86 S C 1.000 175.667 174.600 0.110 0.000 1.031 86 S CA 0.864 59.170 58.200 0.178 0.000 0.996 86 S CB -0.376 63.054 63.200 0.385 0.000 0.882 86 S HN 0.504 nan 8.310 nan 0.000 0.445 87 M N 0.295 119.961 119.600 0.110 0.000 2.202 87 M HA 0.400 4.880 4.480 -0.000 0.000 0.316 87 M C 1.239 177.560 176.300 0.035 0.000 1.138 87 M CA 0.301 55.639 55.300 0.064 0.000 1.151 87 M CB 0.784 33.416 32.600 0.054 0.000 1.422 87 M HN 0.225 nan 8.290 nan 0.000 0.471 88 A N 0.864 123.700 122.820 0.027 0.000 1.970 88 A HA 0.015 4.334 4.320 -0.000 0.000 0.216 88 A C 0.439 178.029 177.584 0.010 0.000 1.170 88 A CA 1.161 53.208 52.037 0.015 0.000 0.645 88 A CB -0.455 18.555 19.000 0.015 0.000 0.816 88 A HN 0.835 nan 8.150 nan 0.000 0.447 89 E N -0.927 119.280 120.200 0.011 0.000 2.416 89 E HA 0.586 4.936 4.350 -0.000 0.000 0.273 89 E C -3.143 173.458 176.600 0.002 0.000 0.935 89 E CA -2.674 53.728 56.400 0.005 0.000 0.784 89 E CB 0.659 30.363 29.700 0.005 0.000 1.301 89 E HN -0.088 nan 8.360 nan 0.000 0.454 90 P HA 0.070 nan 4.420 nan 0.000 0.268 90 P C -1.211 176.075 177.300 -0.024 0.000 1.204 90 P CA -0.183 62.904 63.100 -0.021 0.000 0.768 90 P CB 0.471 32.153 31.700 -0.030 0.000 0.842 91 K N 2.353 122.733 120.400 -0.032 0.000 2.281 91 K HA 0.314 4.634 4.320 -0.000 0.000 0.272 91 K C -0.669 175.889 176.600 -0.069 0.000 1.048 91 K CA -0.329 55.938 56.287 -0.034 0.000 0.898 91 K CB 0.381 32.870 32.500 -0.019 0.000 1.128 91 K HN 0.356 nan 8.250 nan 0.000 0.460 92 T N 2.672 117.167 114.554 -0.098 0.000 2.856 92 T HA 0.261 4.611 4.350 -0.000 0.000 0.292 92 T C -0.539 174.026 174.700 -0.225 0.000 0.980 92 T CA -0.550 61.428 62.100 -0.204 0.000 1.091 92 T CB 1.250 69.936 68.868 -0.303 0.000 0.936 92 T HN 0.266 nan 8.240 nan 0.000 0.503 93 V N 3.933 123.701 119.914 -0.243 0.000 2.443 93 V HA 0.323 4.442 4.120 -0.000 0.000 0.293 93 V C -0.944 175.068 176.094 -0.137 0.000 1.021 93 V CA -1.093 61.132 62.300 -0.125 0.000 0.848 93 V CB 0.611 32.429 31.823 -0.008 0.000 0.998 93 V HN 0.815 nan 8.190 nan 0.000 0.424 94 Y N 2.303 122.662 120.300 0.099 0.000 2.304 94 Y HA 0.270 4.820 4.550 -0.001 0.000 0.327 94 Y C 0.249 176.272 175.900 0.204 0.000 1.209 94 Y CA -0.042 58.141 58.100 0.138 0.000 1.299 94 Y CB 0.776 39.293 38.460 0.096 0.000 1.249 94 Y HN 0.754 nan 8.280 nan 0.000 0.519 95 W N 4.736 126.169 121.300 0.221 0.000 2.251 95 W HA 0.121 4.781 4.660 -0.000 0.000 0.327 95 W C -0.649 175.962 176.519 0.153 0.000 1.361 95 W CA -0.820 56.612 57.345 0.146 0.000 1.234 95 W CB 0.366 29.886 29.460 0.099 0.000 1.212 95 W HN 0.394 nan 8.180 nan 0.000 0.557 96 D N 6.153 126.422 120.400 -0.219 0.000 2.473 96 D HA 0.115 4.755 4.640 -0.000 0.000 0.226 96 D C 1.505 177.393 176.300 -0.686 0.000 1.089 96 D CA -0.346 53.428 54.000 -0.376 0.000 0.883 96 D CB 0.721 41.465 40.800 -0.093 0.000 1.029 96 D HN 0.643 nan 8.370 nan 0.000 0.517 97 R N 2.410 122.239 120.500 -1.118 0.000 2.092 97 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 97 R C 0.939 177.071 176.300 -0.281 0.000 1.119 97 R CA 0.783 56.363 56.100 -0.868 0.000 0.970 97 R CB -0.152 29.536 30.300 -1.020 0.000 0.864 97 R HN 0.149 nan 8.270 nan 0.000 0.440 98 D N 0.675 120.931 120.400 -0.239 0.000 2.312 98 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 98 D C 0.831 177.093 176.300 -0.064 0.000 0.964 98 D CA 0.246 54.179 54.000 -0.112 0.000 0.877 98 D CB -0.074 40.666 40.800 -0.099 0.000 0.924 98 D HN 0.090 nan 8.370 nan 0.000 0.515 99 M N 0.000 119.559 119.600 -0.068 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 99 M CB 0.000 32.608 32.600 0.014 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411