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 1c16_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 0.000 176.066 176.117 -0.085 0.000 1.063 1 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 1 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 2 Q N 1.429 121.232 119.800 0.004 0.000 2.421 2 Q HA 0.655 4.995 4.340 -0.000 0.000 0.280 2 Q C -1.207 174.893 176.000 0.166 0.000 1.085 2 Q CA -0.719 55.148 55.803 0.107 0.000 0.807 2 Q CB 2.874 31.659 28.738 0.078 0.000 1.405 2 Q HN 0.091 nan 8.270 nan 0.000 0.419 3 R N 0.480 121.162 120.500 0.303 0.000 2.515 3 R HA 0.314 4.654 4.340 -0.000 0.000 0.291 3 R C -0.954 175.582 176.300 0.393 0.000 1.046 3 R CA -0.449 55.828 56.100 0.295 0.000 0.914 3 R CB 2.246 32.716 30.300 0.284 0.000 1.191 3 R HN 0.604 nan 8.270 nan 0.000 0.435 4 T N 3.456 118.186 114.554 0.294 0.000 2.926 4 T HA 0.254 4.604 4.350 -0.000 0.000 0.307 4 T C -1.974 172.894 174.700 0.281 0.000 1.059 4 T CA -1.249 61.039 62.100 0.312 0.000 1.122 4 T CB 0.617 69.600 68.868 0.192 0.000 0.972 4 T HN 0.299 nan 8.240 nan 0.000 0.545 5 P HA 0.295 nan 4.420 nan 0.000 0.275 5 P C -1.022 176.360 177.300 0.137 0.000 1.228 5 P CA -0.492 62.721 63.100 0.189 0.000 0.786 5 P CB 0.717 32.360 31.700 -0.096 0.000 0.927 6 K N 2.567 123.058 120.400 0.152 0.000 2.159 6 K HA 0.560 4.880 4.320 -0.000 0.000 0.266 6 K C 0.024 176.688 176.600 0.108 0.000 0.975 6 K CA -0.679 55.681 56.287 0.121 0.000 0.865 6 K CB 1.118 33.694 32.500 0.126 0.000 1.087 6 K HN 0.444 nan 8.250 nan 0.000 0.446 7 I N 1.672 122.308 120.570 0.110 0.000 2.693 7 I HA 0.324 4.494 4.170 -0.000 0.000 0.303 7 I C -0.428 175.802 176.117 0.188 0.000 1.025 7 I CA -0.914 60.459 61.300 0.123 0.000 1.086 7 I CB 1.927 39.976 38.000 0.082 0.000 1.268 7 I HN 0.407 nan 8.210 nan 0.000 0.440 8 Q N 3.504 123.458 119.800 0.256 0.000 2.281 8 Q HA 0.492 4.831 4.340 -0.000 0.000 0.263 8 Q C -1.743 174.457 176.000 0.333 0.000 0.989 8 Q CA -0.563 55.447 55.803 0.344 0.000 0.852 8 Q CB 3.510 32.523 28.738 0.459 0.000 1.337 8 Q HN 0.404 nan 8.270 nan 0.000 0.418 9 V N 3.794 123.886 119.914 0.297 0.000 2.495 9 V HA 0.688 4.808 4.120 -0.000 0.000 0.298 9 V C -1.030 175.219 176.094 0.259 0.000 1.031 9 V CA -0.534 61.839 62.300 0.121 0.000 0.871 9 V CB 0.793 32.698 31.823 0.136 0.000 0.988 9 V HN 0.761 nan 8.190 nan 0.000 0.432 10 Y N 1.452 121.746 120.300 -0.010 0.000 2.750 10 Y HA 0.751 5.301 4.550 -0.000 0.000 0.335 10 Y C -0.378 175.427 175.900 -0.159 0.000 1.252 10 Y CA -1.239 56.893 58.100 0.054 0.000 1.064 10 Y CB 1.002 39.534 38.460 0.119 0.000 1.321 10 Y HN 0.527 nan 8.280 nan 0.000 0.451 11 S N 0.294 116.118 115.700 0.207 0.000 2.565 11 S HA 0.471 4.941 4.470 -0.000 0.000 0.290 11 S C 0.645 175.383 174.600 0.231 0.000 1.150 11 S CA -0.528 57.723 58.200 0.085 0.000 1.058 11 S CB 2.296 65.692 63.200 0.327 0.000 1.032 11 S HN 0.977 nan 8.310 nan 0.000 0.510 12 R N 1.106 121.703 120.500 0.161 0.000 2.082 12 R HA -0.084 4.256 4.340 -0.000 0.000 0.234 12 R C -0.070 176.178 176.300 -0.086 0.000 1.136 12 R CA 1.778 57.906 56.100 0.046 0.000 0.935 12 R CB -0.425 29.928 30.300 0.087 0.000 0.842 12 R HN 0.867 nan 8.270 nan 0.000 0.430 13 H N -1.187 117.999 119.070 0.193 0.000 2.651 13 H HA 0.385 4.941 4.556 -0.000 0.000 0.353 13 H C -2.334 173.110 175.328 0.194 0.000 1.178 13 H CA -2.564 53.581 56.048 0.162 0.000 1.224 13 H CB 0.827 30.676 29.762 0.144 0.000 1.702 13 H HN 0.018 nan 8.280 nan 0.000 0.550 14 P HA 0.011 nan 4.420 nan 0.000 0.260 14 P C -0.760 176.688 177.300 0.248 0.000 1.172 14 P CA 0.229 63.464 63.100 0.225 0.000 0.760 14 P CB 0.195 31.989 31.700 0.156 0.000 0.773 15 A N 3.742 126.738 122.820 0.294 0.000 2.545 15 A HA 0.113 4.433 4.320 -0.000 0.000 0.253 15 A C 0.399 178.083 177.584 0.167 0.000 1.074 15 A CA 0.566 52.790 52.037 0.312 0.000 0.760 15 A CB -0.556 18.672 19.000 0.379 0.000 1.005 15 A HN 0.602 nan 8.150 nan 0.000 0.506 16 E N 3.365 123.640 120.200 0.127 0.000 2.378 16 E HA 0.137 4.487 4.350 -0.000 0.000 0.282 16 E C -0.844 175.769 176.600 0.022 0.000 0.910 16 E CA -0.734 55.703 56.400 0.062 0.000 0.816 16 E CB 0.583 30.315 29.700 0.054 0.000 1.359 16 E HN 0.818 nan 8.360 nan 0.000 0.397 17 N N 2.170 120.878 118.700 0.013 0.000 2.292 17 N HA -0.028 4.712 4.740 -0.000 0.000 0.242 17 N C 1.109 176.603 175.510 -0.027 0.000 1.243 17 N CA 1.846 54.889 53.050 -0.012 0.000 0.851 17 N CB 0.761 39.247 38.487 -0.001 0.000 1.093 17 N HN 0.937 nan 8.380 nan 0.000 0.450 18 G N 0.562 109.334 108.800 -0.046 0.000 2.257 18 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 18 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 18 G C -0.034 174.835 174.900 -0.052 0.000 0.984 18 G CA 0.593 45.667 45.100 -0.043 0.000 0.626 18 G HN 0.590 nan 8.290 nan 0.000 0.540 19 K N 0.850 121.215 120.400 -0.058 0.000 2.182 19 K HA 0.560 4.880 4.320 -0.000 0.000 0.262 19 K C 0.436 176.985 176.600 -0.085 0.000 0.957 19 K CA -0.085 56.169 56.287 -0.055 0.000 0.842 19 K CB 1.804 34.286 32.500 -0.030 0.000 1.099 19 K HN 0.172 nan 8.250 nan 0.000 0.438 20 S N 2.297 117.950 115.700 -0.079 0.000 2.563 20 S HA 0.035 4.505 4.470 -0.000 0.000 0.284 20 S C -0.080 174.495 174.600 -0.042 0.000 1.331 20 S CA 0.140 58.284 58.200 -0.093 0.000 1.047 20 S CB 0.183 63.334 63.200 -0.083 0.000 0.859 20 S HN 0.711 nan 8.310 nan 0.000 0.514 21 N N 1.055 119.755 118.700 -0.000 0.000 3.517 21 N HA 0.465 5.204 4.740 -0.000 0.000 0.329 21 N C -2.122 173.509 175.510 0.202 0.000 1.569 21 N CA -0.425 52.776 53.050 0.252 0.000 0.852 21 N CB 0.748 39.473 38.487 0.397 0.000 1.955 21 N HN 0.566 nan 8.380 nan 0.000 0.555 22 F N 1.074 121.195 119.950 0.285 0.000 2.573 22 F HA 0.442 4.969 4.527 -0.000 0.000 0.316 22 F C -0.377 175.098 175.800 -0.541 0.000 1.148 22 F CA -0.658 57.313 58.000 -0.049 0.000 0.940 22 F CB 1.639 40.650 39.000 0.019 0.000 1.214 22 F HN 0.220 nan 8.300 nan 0.000 0.448 23 L N 4.339 125.033 121.223 -0.880 0.000 2.276 23 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 23 L C -0.880 175.656 176.870 -0.557 0.000 1.061 23 L CA -0.050 54.088 54.840 -1.170 0.000 0.807 23 L CB 0.638 41.738 42.059 -1.599 0.000 1.177 23 L HN 0.584 nan 8.230 nan 0.000 0.429 24 N N 3.703 122.039 118.700 -0.607 0.000 2.321 24 N HA 0.549 5.289 4.740 -0.000 0.000 0.299 24 N C -1.663 173.545 175.510 -0.503 0.000 1.048 24 N CA -0.665 52.074 53.050 -0.518 0.000 0.836 24 N CB 1.727 39.708 38.487 -0.843 0.000 1.269 24 N HN 0.580 nan 8.380 nan 0.000 0.486 25 c N 3.240 121.738 118.600 -0.170 0.000 2.364 25 c HA 0.482 5.051 4.570 -0.000 0.000 0.324 25 c C -1.449 172.759 174.090 0.197 0.000 1.234 25 c CA -0.607 55.709 56.329 -0.022 0.000 1.417 25 c CB -0.679 41.834 42.510 0.006 0.000 2.101 25 c HN 0.785 nan 8.230 nan 0.000 0.466 26 Y N 5.697 126.058 120.300 0.102 0.000 2.328 26 Y HA 0.681 5.231 4.550 0.000 0.000 0.333 26 Y C -0.696 175.347 175.900 0.240 0.000 0.958 26 Y CA -0.592 57.639 58.100 0.218 0.000 1.167 26 Y CB 1.374 40.016 38.460 0.303 0.000 1.151 26 Y HN 0.545 nan 8.280 nan 0.000 0.470 27 V N 5.932 125.777 119.914 -0.115 0.000 2.459 27 V HA 0.789 4.909 4.120 -0.000 0.000 0.295 27 V C -0.460 175.627 176.094 -0.012 0.000 1.029 27 V CA -0.311 61.965 62.300 -0.040 0.000 0.874 27 V CB 1.117 32.949 31.823 0.016 0.000 0.985 27 V HN 0.859 nan 8.190 nan 0.000 0.438 28 S N 1.743 117.525 115.700 0.136 0.000 2.688 28 S HA 0.762 5.232 4.470 -0.000 0.000 0.275 28 S C 0.660 175.400 174.600 0.233 0.000 1.175 28 S CA 0.029 58.321 58.200 0.153 0.000 0.818 28 S CB 1.355 64.499 63.200 -0.093 0.000 1.157 28 S HN 2.230 nan 8.310 nan 0.000 0.482 29 G N 0.290 109.150 108.800 0.099 0.000 2.200 29 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.268 29 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.268 29 G C -0.103 174.903 174.900 0.177 0.000 0.986 29 G CA 1.049 46.214 45.100 0.108 0.000 0.677 29 G HN 1.679 nan 8.290 nan 0.000 0.532 30 F N -1.239 118.793 119.950 0.135 0.000 2.399 30 F HA 0.832 5.359 4.527 -0.000 0.000 0.328 30 F C 0.832 176.788 175.800 0.261 0.000 1.084 30 F CA -1.039 57.038 58.000 0.128 0.000 1.053 30 F CB 0.772 39.708 39.000 -0.107 0.000 1.209 30 F HN 0.036 nan 8.300 nan 0.000 0.502 31 H N 1.536 120.857 119.070 0.419 0.000 2.396 31 H HA 0.335 4.891 4.556 -0.000 0.000 0.330 31 H C -2.030 173.571 175.328 0.455 0.000 1.271 31 H CA -0.129 56.167 56.048 0.413 0.000 1.927 31 H CB -0.520 29.427 29.762 0.308 0.000 1.537 31 H HN 0.353 nan 8.280 nan 0.000 0.627 32 P HA -0.112 nan 4.420 nan 0.000 0.247 32 P C 0.766 178.133 177.300 0.112 0.000 1.115 32 P CA 1.011 64.328 63.100 0.362 0.000 0.799 32 P CB 0.065 32.001 31.700 0.393 0.000 0.721 33 S N 1.845 117.283 115.700 -0.436 0.000 2.400 33 S HA -0.270 4.200 4.470 -0.000 0.000 0.234 33 S C 0.810 175.349 174.600 -0.102 0.000 1.049 33 S CA 1.233 59.040 58.200 -0.654 0.000 1.039 33 S CB -0.981 61.656 63.200 -0.939 0.000 0.856 33 S HN 0.461 nan 8.310 nan 0.000 0.465 34 D N 1.002 121.388 120.400 -0.024 0.000 2.472 34 D HA 0.450 5.089 4.640 -0.000 0.000 0.248 34 D C -0.567 175.771 176.300 0.063 0.000 1.174 34 D CA 0.499 54.517 54.000 0.031 0.000 0.883 34 D CB 0.099 40.926 40.800 0.045 0.000 1.149 34 D HN 0.463 nan 8.370 nan 0.000 0.488 35 I N 2.159 122.716 120.570 -0.022 0.000 2.842 35 I HA 0.247 4.417 4.170 -0.000 0.000 0.297 35 I C -1.544 174.500 176.117 -0.122 0.000 1.380 35 I CA -0.736 60.480 61.300 -0.139 0.000 1.018 35 I CB 1.928 39.629 38.000 -0.499 0.000 1.311 35 I HN 0.288 nan 8.210 nan 0.000 0.439 36 E N 5.624 125.730 120.200 -0.157 0.000 2.165 36 E HA 0.605 4.955 4.350 -0.000 0.000 0.266 36 E C -1.919 174.501 176.600 -0.300 0.000 0.889 36 E CA -0.591 55.698 56.400 -0.185 0.000 0.756 36 E CB 2.028 31.654 29.700 -0.124 0.000 1.131 36 E HN 0.381 nan 8.360 nan 0.000 0.411 37 V N 4.808 124.422 119.914 -0.500 0.000 2.531 37 V HA 0.403 4.523 4.120 -0.000 0.000 0.301 37 V C -0.697 175.037 176.094 -0.601 0.000 1.034 37 V CA -0.812 61.075 62.300 -0.688 0.000 0.865 37 V CB 1.996 33.041 31.823 -1.296 0.000 0.995 37 V HN 0.703 nan 8.190 nan 0.000 0.424 38 D N 3.724 123.910 120.400 -0.357 0.000 2.671 38 D HA 0.574 5.214 4.640 -0.000 0.000 0.232 38 D C -0.852 175.356 176.300 -0.154 0.000 1.114 38 D CA -0.349 53.514 54.000 -0.227 0.000 0.858 38 D CB 2.966 43.678 40.800 -0.147 0.000 1.544 38 D HN 0.272 nan 8.370 nan 0.000 0.471 39 L N 1.432 122.593 121.223 -0.103 0.000 2.322 39 L HA 0.547 4.887 4.340 -0.000 0.000 0.279 39 L C -0.473 176.400 176.870 0.006 0.000 1.036 39 L CA -0.761 54.050 54.840 -0.049 0.000 0.807 39 L CB 1.232 43.257 42.059 -0.057 0.000 1.226 39 L HN 0.133 nan 8.230 nan 0.000 0.433 40 L N 3.437 124.695 121.223 0.059 0.000 2.381 40 L HA 0.477 4.817 4.340 -0.000 0.000 0.274 40 L C -0.447 176.493 176.870 0.116 0.000 0.988 40 L CA -0.561 54.319 54.840 0.066 0.000 0.824 40 L CB 2.116 44.193 42.059 0.030 0.000 1.263 40 L HN 0.492 nan 8.230 nan 0.000 0.410 41 K N 3.862 124.297 120.400 0.058 0.000 2.334 41 K HA 0.284 4.604 4.320 -0.000 0.000 0.265 41 K C -0.176 176.333 176.600 -0.153 0.000 1.039 41 K CA -0.316 55.890 56.287 -0.135 0.000 0.920 41 K CB 0.474 32.973 32.500 -0.000 0.000 1.160 41 K HN 0.669 nan 8.250 nan 0.000 0.451 42 N N 3.058 121.640 118.700 -0.196 0.000 2.828 42 N HA -0.206 4.534 4.740 -0.000 0.000 0.248 42 N C 0.526 176.004 175.510 -0.054 0.000 1.044 42 N CA 1.588 54.570 53.050 -0.113 0.000 0.851 42 N CB -1.338 37.085 38.487 -0.106 0.000 1.136 42 N HN 1.030 nan 8.380 nan 0.000 0.572 43 G N -1.096 107.683 108.800 -0.035 0.000 2.184 43 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.206 43 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.206 43 G C -0.408 174.484 174.900 -0.012 0.000 0.995 43 G CA 0.189 45.280 45.100 -0.015 0.000 0.651 43 G HN 0.463 nan 8.290 nan 0.000 0.511 44 E N 0.547 120.740 120.200 -0.012 0.000 2.151 44 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 44 E C 0.446 177.047 176.600 0.001 0.000 0.936 44 E CA -0.922 55.474 56.400 -0.007 0.000 0.777 44 E CB 1.340 31.036 29.700 -0.007 0.000 1.108 44 E HN 0.275 nan 8.360 nan 0.000 0.401 45 R N 3.928 124.422 120.500 -0.010 0.000 2.549 45 R HA -0.043 4.296 4.340 -0.000 0.000 0.336 45 R C -0.108 176.188 176.300 -0.006 0.000 0.891 45 R CA 0.149 56.238 56.100 -0.017 0.000 1.102 45 R CB -0.124 30.158 30.300 -0.030 0.000 0.899 45 R HN 0.500 nan 8.270 nan 0.000 0.407 46 I N 5.038 125.610 120.570 0.003 0.000 2.648 46 I HA -0.108 4.062 4.170 -0.000 0.000 0.284 46 I C 1.513 177.627 176.117 -0.005 0.000 1.153 46 I CA 0.045 61.355 61.300 0.017 0.000 1.426 46 I CB 0.907 38.928 38.000 0.035 0.000 1.381 46 I HN 0.723 nan 8.210 nan 0.000 0.571 47 E N 4.760 124.962 120.200 0.003 0.000 1.964 47 E HA -0.217 4.133 4.350 -0.000 0.000 0.209 47 E C 0.823 177.412 176.600 -0.017 0.000 0.988 47 E CA 1.115 57.511 56.400 -0.006 0.000 0.875 47 E CB -0.091 29.610 29.700 0.002 0.000 0.813 47 E HN 0.462 nan 8.360 nan 0.000 0.533 48 K N 1.764 122.155 120.400 -0.016 0.000 2.294 48 K HA 0.143 4.463 4.320 -0.000 0.000 0.288 48 K C -1.544 175.024 176.600 -0.054 0.000 1.072 48 K CA -0.037 56.233 56.287 -0.028 0.000 0.960 48 K CB 0.197 32.686 32.500 -0.017 0.000 1.043 48 K HN -0.038 nan 8.250 nan 0.000 0.455 49 V N 4.777 124.649 119.914 -0.070 0.000 2.577 49 V HA 0.269 4.389 4.120 -0.000 0.000 0.303 49 V C -0.661 175.350 176.094 -0.138 0.000 1.042 49 V CA -0.879 61.356 62.300 -0.109 0.000 0.872 49 V CB 1.775 33.562 31.823 -0.061 0.000 0.998 49 V HN 0.796 nan 8.190 nan 0.000 0.423 50 E N 3.760 123.759 120.200 -0.335 0.000 2.249 50 E HA 0.708 5.058 4.350 -0.000 0.000 0.263 50 E C -1.267 175.123 176.600 -0.350 0.000 0.950 50 E CA -0.838 55.375 56.400 -0.311 0.000 0.827 50 E CB 2.252 31.714 29.700 -0.397 0.000 1.220 50 E HN 0.886 nan 8.360 nan 0.000 0.411 51 H N -1.765 117.118 119.070 -0.313 0.000 2.949 51 H HA 0.435 4.991 4.556 0.000 0.000 0.356 51 H C -0.655 174.641 175.328 -0.054 0.000 1.212 51 H CA -1.303 54.546 56.048 -0.331 0.000 1.136 51 H CB 0.420 29.535 29.762 -1.078 0.000 1.869 51 H HN 0.495 nan 8.280 nan 0.000 0.556 52 S N 0.205 115.842 115.700 -0.105 0.000 2.634 52 S HA 0.163 4.633 4.470 -0.000 0.000 0.261 52 S C -0.194 174.203 174.600 -0.339 0.000 1.271 52 S CA -0.767 57.348 58.200 -0.141 0.000 0.985 52 S CB 0.472 63.654 63.200 -0.031 0.000 0.968 52 S HN 0.596 nan 8.310 nan 0.000 0.568 53 D N 0.844 121.106 120.400 -0.230 0.000 2.304 53 D HA 0.238 4.878 4.640 -0.000 0.000 0.250 53 D C 0.190 176.378 176.300 -0.187 0.000 1.107 53 D CA -0.381 53.484 54.000 -0.225 0.000 0.885 53 D CB 0.767 41.478 40.800 -0.148 0.000 1.192 53 D HN 0.452 nan 8.370 nan 0.000 0.436 54 L N 2.076 123.214 121.223 -0.141 0.000 2.573 54 L HA 0.079 4.419 4.340 -0.000 0.000 0.290 54 L C 0.120 176.909 176.870 -0.134 0.000 1.247 54 L CA 1.086 55.876 54.840 -0.083 0.000 0.876 54 L CB 0.367 42.432 42.059 0.010 0.000 1.123 54 L HN 0.355 nan 8.230 nan 0.000 0.505 55 S N 3.045 118.589 115.700 -0.260 0.000 2.611 55 S HA 0.778 5.248 4.470 -0.000 0.000 0.268 55 S C -1.325 172.969 174.600 -0.510 0.000 1.156 55 S CA -0.467 57.455 58.200 -0.463 0.000 0.817 55 S CB 0.658 63.464 63.200 -0.656 0.000 1.122 55 S HN 0.690 nan 8.310 nan 0.000 0.466 56 F N 0.299 120.072 119.950 -0.294 0.000 2.588 56 F HA 0.883 5.410 4.527 -0.000 0.000 0.314 56 F C -0.006 175.830 175.800 0.061 0.000 1.069 56 F CA -0.839 57.023 58.000 -0.229 0.000 0.931 56 F CB 0.936 39.600 39.000 -0.561 0.000 1.260 56 F HN 0.422 nan 8.300 nan 0.000 0.465 57 S N 1.262 117.144 115.700 0.303 0.000 2.652 57 S HA 0.283 4.753 4.470 -0.000 0.000 0.267 57 S C 1.022 175.614 174.600 -0.013 0.000 1.201 57 S CA -0.824 57.439 58.200 0.105 0.000 0.996 57 S CB 0.825 64.034 63.200 0.015 0.000 1.054 57 S HN 0.733 nan 8.310 nan 0.000 0.561 58 K N 1.346 121.669 120.400 -0.128 0.000 2.044 58 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 58 K C 1.283 177.629 176.600 -0.424 0.000 1.049 58 K CA 1.735 57.860 56.287 -0.270 0.000 0.927 58 K CB -0.436 31.955 32.500 -0.183 0.000 0.713 58 K HN 0.700 nan 8.250 nan 0.000 0.443 59 D N -0.871 119.397 120.400 -0.221 0.000 2.352 59 D HA -0.169 4.471 4.640 -0.000 0.000 0.232 59 D C -0.135 176.165 176.300 -0.001 0.000 1.055 59 D CA 0.198 54.118 54.000 -0.132 0.000 0.891 59 D CB -0.497 40.299 40.800 -0.007 0.000 0.897 59 D HN 0.510 nan 8.370 nan 0.000 0.529 60 W N 0.055 121.311 121.300 -0.072 0.000 1.828 60 W HA -0.288 4.372 4.660 -0.000 0.000 0.253 60 W C 0.493 176.792 176.519 -0.366 0.000 1.019 60 W CA 0.412 57.590 57.345 -0.278 0.000 0.447 60 W CB -2.331 26.985 29.460 -0.240 0.000 2.033 60 W HN 0.195 nan 8.180 nan 0.000 1.268 61 S N 0.568 116.269 115.700 0.002 0.000 2.592 61 S HA 0.634 5.103 4.470 -0.000 0.000 0.271 61 S C -0.057 174.357 174.600 -0.310 0.000 1.326 61 S CA -0.584 57.560 58.200 -0.094 0.000 1.024 61 S CB 0.995 64.215 63.200 0.033 0.000 0.921 61 S HN 0.071 nan 8.310 nan 0.000 0.527 62 F N 0.494 120.182 119.950 -0.436 0.000 2.364 62 F HA 0.671 5.198 4.527 -0.000 0.000 0.316 62 F C 0.023 175.525 175.800 -0.498 0.000 1.133 62 F CA -0.692 56.985 58.000 -0.539 0.000 1.051 62 F CB 0.694 39.198 39.000 -0.828 0.000 1.342 62 F HN 0.808 nan 8.300 nan 0.000 0.507 63 Y N -1.164 119.072 120.300 -0.107 0.000 2.457 63 Y HA 0.691 5.241 4.550 -0.000 0.000 0.322 63 Y C -2.310 173.670 175.900 0.134 0.000 1.218 63 Y CA -1.748 56.358 58.100 0.010 0.000 1.116 63 Y CB 0.364 38.779 38.460 -0.075 0.000 1.335 63 Y HN 0.476 nan 8.280 nan 0.000 0.452 64 L N 3.865 125.249 121.223 0.268 0.000 2.359 64 L HA 0.699 5.039 4.340 -0.000 0.000 0.256 64 L C -1.595 175.437 176.870 0.270 0.000 1.026 64 L CA -1.357 53.599 54.840 0.194 0.000 0.828 64 L CB 2.563 44.734 42.059 0.187 0.000 1.406 64 L HN 0.741 nan 8.230 nan 0.000 0.413 65 L N 1.236 122.594 121.223 0.224 0.000 2.372 65 L HA 0.504 4.844 4.340 -0.000 0.000 0.273 65 L C -1.488 175.516 176.870 0.224 0.000 0.989 65 L CA 0.056 55.101 54.840 0.343 0.000 0.841 65 L CB 0.954 43.205 42.059 0.320 0.000 1.225 65 L HN 0.252 nan 8.230 nan 0.000 0.414 66 Y N 5.323 125.779 120.300 0.260 0.000 2.323 66 Y HA 0.599 5.149 4.550 0.000 0.000 0.331 66 Y C -0.382 175.629 175.900 0.184 0.000 1.092 66 Y CA 0.113 58.322 58.100 0.183 0.000 1.150 66 Y CB 1.228 39.707 38.460 0.031 0.000 1.200 66 Y HN 0.615 nan 8.280 nan 0.000 0.472 67 Y N -0.866 119.492 120.300 0.097 0.000 2.655 67 Y HA 0.798 5.348 4.550 -0.000 0.000 0.336 67 Y C -0.976 174.951 175.900 0.045 0.000 1.154 67 Y CA -1.555 56.550 58.100 0.009 0.000 1.055 67 Y CB 1.692 40.150 38.460 -0.004 0.000 1.295 67 Y HN 0.502 nan 8.280 nan 0.000 0.465 68 T N 0.301 114.906 114.554 0.084 0.000 2.942 68 T HA 0.271 4.621 4.350 -0.000 0.000 0.327 68 T C -1.871 172.819 174.700 -0.016 0.000 1.360 68 T CA -0.656 61.440 62.100 -0.006 0.000 1.055 68 T CB 1.571 70.372 68.868 -0.112 0.000 1.261 68 T HN 0.941 nan 8.240 nan 0.000 0.485 69 E N 3.337 123.458 120.200 -0.131 0.000 2.290 69 E HA 0.522 4.872 4.350 -0.000 0.000 0.277 69 E C -0.731 175.761 176.600 -0.181 0.000 1.035 69 E CA -0.545 55.523 56.400 -0.553 0.000 0.873 69 E CB 0.322 29.699 29.700 -0.537 0.000 1.029 69 E HN 0.432 nan 8.360 nan 0.000 0.419 70 F N 1.083 120.779 119.950 -0.424 0.000 2.715 70 F HA 0.603 5.130 4.527 -0.000 0.000 0.318 70 F C -1.454 174.219 175.800 -0.212 0.000 1.141 70 F CA -1.547 56.284 58.000 -0.283 0.000 0.950 70 F CB 1.049 39.825 39.000 -0.372 0.000 1.374 70 F HN 0.217 nan 8.300 nan 0.000 0.477 71 T N 1.084 115.363 114.554 -0.459 0.000 3.038 71 T HA 0.520 4.870 4.350 -0.000 0.000 0.344 71 T C -2.919 171.477 174.700 -0.508 0.000 1.054 71 T CA -1.331 60.475 62.100 -0.489 0.000 1.092 71 T CB 0.930 69.680 68.868 -0.197 0.000 1.031 71 T HN 0.677 nan 8.240 nan 0.000 0.482 72 P HA 0.356 nan 4.420 nan 0.000 0.270 72 P C -0.200 177.079 177.300 -0.035 0.000 1.223 72 P CA 0.065 63.014 63.100 -0.253 0.000 0.785 72 P CB 0.865 32.489 31.700 -0.127 0.000 0.923 73 T N -3.162 111.444 114.554 0.086 0.000 2.883 73 T HA 0.234 4.584 4.350 -0.000 0.000 0.301 73 T C 0.851 175.586 174.700 0.058 0.000 1.158 73 T CA -0.740 61.389 62.100 0.049 0.000 1.007 73 T CB 1.377 70.269 68.868 0.040 0.000 1.186 73 T HN 0.239 nan 8.240 nan 0.000 0.499 74 E N 0.539 120.754 120.200 0.026 0.000 2.393 74 E HA -0.107 4.243 4.350 -0.000 0.000 0.201 74 E C 1.232 177.839 176.600 0.011 0.000 1.025 74 E CA 1.178 57.584 56.400 0.011 0.000 0.856 74 E CB 0.065 29.766 29.700 0.001 0.000 0.771 74 E HN 0.662 nan 8.360 nan 0.000 0.526 75 K N -0.045 120.366 120.400 0.020 0.000 2.266 75 K HA 0.050 4.370 4.320 -0.000 0.000 0.209 75 K C 0.381 176.984 176.600 0.005 0.000 1.065 75 K CA -0.261 56.030 56.287 0.007 0.000 0.946 75 K CB 0.217 32.717 32.500 -0.001 0.000 1.069 75 K HN -0.056 nan 8.250 nan 0.000 0.472 76 D N 3.197 123.602 120.400 0.008 0.000 2.581 76 D HA -0.091 4.549 4.640 -0.000 0.000 0.238 76 D C -0.380 175.874 176.300 -0.078 0.000 1.145 76 D CA 1.002 54.959 54.000 -0.071 0.000 0.866 76 D CB 0.532 41.309 40.800 -0.038 0.000 1.151 76 D HN 0.178 nan 8.370 nan 0.000 0.500 77 E N 2.039 122.133 120.200 -0.176 0.000 2.166 77 E HA 0.293 4.642 4.350 -0.000 0.000 0.275 77 E C -1.195 175.304 176.600 -0.168 0.000 0.941 77 E CA -0.639 55.735 56.400 -0.043 0.000 0.784 77 E CB 0.758 30.455 29.700 -0.004 0.000 1.115 77 E HN 0.274 nan 8.360 nan 0.000 0.399 78 Y N 1.584 122.090 120.300 0.343 0.000 2.509 78 Y HA 0.753 5.303 4.550 -0.000 0.000 0.341 78 Y C 0.176 176.223 175.900 0.245 0.000 1.038 78 Y CA -0.600 57.671 58.100 0.284 0.000 1.089 78 Y CB 2.330 40.977 38.460 0.312 0.000 1.241 78 Y HN 0.622 nan 8.280 nan 0.000 0.468 79 A N 0.497 123.486 122.820 0.282 0.000 2.588 79 A HA 0.728 5.048 4.320 -0.000 0.000 0.290 79 A C -1.849 175.790 177.584 0.093 0.000 1.136 79 A CA -0.744 51.402 52.037 0.182 0.000 0.681 79 A CB 1.202 20.278 19.000 0.127 0.000 1.282 79 A HN 0.836 nan 8.150 nan 0.000 0.421 80 c N 0.335 118.968 118.600 0.055 0.000 2.498 80 c HA 0.851 5.421 4.570 -0.000 0.000 0.316 80 c C -0.217 173.859 174.090 -0.023 0.000 1.209 80 c CA -0.495 55.830 56.329 -0.007 0.000 1.518 80 c CB 0.901 43.401 42.510 -0.018 0.000 2.147 80 c HN 0.903 nan 8.230 nan 0.000 0.483 81 R N 4.595 125.054 120.500 -0.068 0.000 2.360 81 R HA 0.713 5.053 4.340 -0.000 0.000 0.318 81 R C -1.656 174.569 176.300 -0.125 0.000 0.950 81 R CA -0.297 55.759 56.100 -0.074 0.000 0.837 81 R CB 1.237 31.496 30.300 -0.067 0.000 1.165 81 R HN 0.673 nan 8.270 nan 0.000 0.458 82 V N 4.273 124.125 119.914 -0.104 0.000 2.459 82 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 82 V C -0.468 175.567 176.094 -0.099 0.000 1.029 82 V CA -0.911 61.305 62.300 -0.140 0.000 0.874 82 V CB 1.631 33.375 31.823 -0.131 0.000 0.985 82 V HN 0.717 nan 8.190 nan 0.000 0.438 83 N N 2.672 121.305 118.700 -0.112 0.000 2.354 83 N HA 0.496 5.236 4.740 -0.000 0.000 0.287 83 N C -1.114 174.399 175.510 0.004 0.000 1.016 83 N CA -0.438 52.581 53.050 -0.052 0.000 0.871 83 N CB 1.234 39.685 38.487 -0.060 0.000 1.299 83 N HN 0.923 nan 8.380 nan 0.000 0.482 84 H N 2.218 121.232 119.070 -0.094 0.000 3.046 84 H HA 0.232 4.788 4.556 0.000 0.000 0.361 84 H C 0.131 175.443 175.328 -0.027 0.000 1.235 84 H CA -0.797 55.204 56.048 -0.079 0.000 1.146 84 H CB 1.531 31.231 29.762 -0.103 0.000 1.859 84 H HN 0.238 nan 8.280 nan 0.000 0.548 85 V N 1.989 121.636 119.914 -0.445 0.000 2.453 85 V HA -0.256 3.864 4.120 -0.000 0.000 0.252 85 V C 2.328 178.230 176.094 -0.320 0.000 1.068 85 V CA 2.566 64.653 62.300 -0.355 0.000 1.070 85 V CB -0.881 30.753 31.823 -0.315 0.000 0.664 85 V HN 0.895 nan 8.190 nan 0.000 0.461 86 T N -2.370 111.907 114.554 -0.461 0.000 3.160 86 T HA 0.178 4.528 4.350 -0.000 0.000 0.257 86 T C 0.411 175.090 174.700 -0.036 0.000 1.147 86 T CA 0.244 62.256 62.100 -0.146 0.000 1.064 86 T CB -0.452 68.418 68.868 0.002 0.000 0.949 86 T HN 0.303 nan 8.240 nan 0.000 0.526 87 L N 1.147 122.347 121.223 -0.038 0.000 2.309 87 L HA 0.416 4.756 4.340 -0.000 0.000 0.282 87 L C 1.193 178.056 176.870 -0.012 0.000 1.036 87 L CA -0.806 54.034 54.840 -0.000 0.000 0.806 87 L CB 1.733 43.804 42.059 0.020 0.000 1.220 87 L HN 0.041 nan 8.230 nan 0.000 0.429 88 S N 1.240 116.939 115.700 -0.002 0.000 2.387 88 S HA -0.087 4.383 4.470 -0.000 0.000 0.226 88 S C 0.286 174.883 174.600 -0.006 0.000 1.026 88 S CA 0.829 59.026 58.200 -0.005 0.000 0.972 88 S CB -0.054 63.147 63.200 0.001 0.000 0.814 88 S HN 0.765 nan 8.310 nan 0.000 0.477 89 Q N -0.282 119.516 119.800 -0.002 0.000 2.418 89 Q HA 0.561 4.901 4.340 -0.000 0.000 0.282 89 Q C -3.447 172.552 176.000 -0.003 0.000 1.044 89 Q CA -2.322 53.479 55.803 -0.004 0.000 0.813 89 Q CB 0.666 29.403 28.738 -0.002 0.000 1.428 89 Q HN -0.160 nan 8.270 nan 0.000 0.402 90 P HA -0.080 nan 4.420 nan 0.000 0.269 90 P C -1.259 176.038 177.300 -0.006 0.000 1.200 90 P CA 0.073 63.165 63.100 -0.014 0.000 0.779 90 P CB 0.422 32.109 31.700 -0.022 0.000 0.841 91 K N 2.187 122.582 120.400 -0.009 0.000 2.324 91 K HA 0.576 4.896 4.320 -0.000 0.000 0.253 91 K C -1.119 175.480 176.600 -0.002 0.000 0.932 91 K CA -0.556 55.732 56.287 0.002 0.000 0.799 91 K CB 0.794 33.301 32.500 0.012 0.000 1.154 91 K HN 0.350 nan 8.250 nan 0.000 0.425 92 I N 4.026 124.603 120.570 0.012 0.000 2.498 92 I HA 0.320 4.490 4.170 -0.000 0.000 0.290 92 I C -0.948 175.194 176.117 0.041 0.000 1.032 92 I CA -1.239 60.072 61.300 0.019 0.000 1.073 92 I CB 2.149 40.160 38.000 0.018 0.000 1.251 92 I HN 0.256 nan 8.210 nan 0.000 0.426 93 V N 5.992 125.940 119.914 0.057 0.000 2.487 93 V HA 0.341 4.461 4.120 -0.000 0.000 0.298 93 V C 0.024 176.190 176.094 0.120 0.000 1.028 93 V CA -0.952 61.399 62.300 0.086 0.000 0.860 93 V CB 1.892 33.775 31.823 0.099 0.000 0.991 93 V HN 0.629 nan 8.190 nan 0.000 0.427 94 K N 2.918 123.396 120.400 0.130 0.000 2.270 94 K HA 0.177 4.497 4.320 -0.000 0.000 0.276 94 K C -0.404 176.356 176.600 0.266 0.000 1.023 94 K CA -0.426 55.965 56.287 0.173 0.000 0.955 94 K CB 1.036 33.610 32.500 0.123 0.000 0.975 94 K HN 0.672 nan 8.250 nan 0.000 0.471 95 W N 3.384 124.753 121.300 0.115 0.000 2.137 95 W HA 0.047 4.707 4.660 -0.001 0.000 0.344 95 W C -0.361 176.236 176.519 0.130 0.000 1.286 95 W CA 0.106 57.532 57.345 0.135 0.000 1.240 95 W CB 0.436 30.008 29.460 0.186 0.000 1.141 95 W HN 0.465 nan 8.180 nan 0.000 0.579 96 D N 3.803 124.111 120.400 -0.154 0.000 2.763 96 D HA 0.203 4.843 4.640 -0.000 0.000 0.235 96 D C 0.352 176.350 176.300 -0.505 0.000 1.334 96 D CA -0.500 53.303 54.000 -0.328 0.000 0.950 96 D CB 1.198 41.973 40.800 -0.041 0.000 1.433 96 D HN 0.565 nan 8.370 nan 0.000 0.580 97 R N 1.704 121.787 120.500 -0.695 0.000 2.357 97 R HA 0.039 4.379 4.340 -0.000 0.000 0.202 97 R C 0.228 176.474 176.300 -0.090 0.000 1.047 97 R CA 0.759 56.613 56.100 -0.411 0.000 1.034 97 R CB 0.421 30.462 30.300 -0.433 0.000 0.875 97 R HN 0.363 nan 8.270 nan 0.000 0.473 98 D N -0.985 119.376 120.400 -0.064 0.000 2.498 98 D HA 0.079 4.719 4.640 -0.000 0.000 0.223 98 D C 0.475 176.795 176.300 0.034 0.000 1.125 98 D CA 0.175 54.172 54.000 -0.004 0.000 0.835 98 D CB 0.604 41.390 40.800 -0.022 0.000 1.086 98 D HN 0.120 nan 8.370 nan 0.000 0.510 99 M N 0.000 119.634 119.600 0.057 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.351 55.300 0.084 0.000 0.988 99 M CB 0.000 32.645 32.600 0.075 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411