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 1ddv_1_A DATA FIRST_RESID 6 DATA SEQUENCE IFSTRAHVFQ IDPNTKKNWV PTSKHAVTVS YFYDSTRNVY RIISLDGSKA DATA SEQUENCE IINSTITPNM TFTKTSQKFG QWADSRANTV YGLGFSSEHH LSKFAEKFQE DATA SEQUENCE FKEA 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.300 176.117 0.306 0.000 1.063 6 I CA 0.000 61.354 61.300 0.090 0.000 1.566 6 I CB 0.000 38.101 38.000 0.168 0.000 1.214 7 F N 1.415 121.493 119.950 0.213 0.000 2.630 7 F HA 0.766 5.299 4.527 0.009 0.000 0.325 7 F C -1.327 174.650 175.800 0.296 0.000 1.184 7 F CA 0.007 58.165 58.000 0.264 0.000 1.011 7 F CB 2.066 41.262 39.000 0.328 0.000 1.268 7 F HN 0.606 nan 8.300 nan 0.000 0.480 8 S N 3.479 118.908 115.700 -0.451 0.000 2.568 8 S HA 0.855 5.329 4.470 0.007 0.000 0.302 8 S C -0.695 173.635 174.600 -0.451 0.000 1.082 8 S CA -0.621 57.413 58.200 -0.276 0.000 1.009 8 S CB 2.139 65.272 63.200 -0.110 0.000 1.069 8 S HN 0.813 nan 8.310 nan 0.000 0.500 9 T N 0.975 115.451 114.554 -0.131 0.000 2.711 9 T HA 0.505 4.859 4.350 0.007 0.000 0.302 9 T C -1.813 172.874 174.700 -0.021 0.000 1.373 9 T CA -0.758 61.310 62.100 -0.053 0.000 1.000 9 T CB 0.983 69.975 68.868 0.208 0.000 1.483 9 T HN 0.393 nan 8.240 nan 0.000 0.499 10 R N 0.644 121.114 120.500 -0.049 0.000 2.664 10 R HA 0.907 5.251 4.340 0.007 0.000 0.286 10 R C -0.833 175.378 176.300 -0.148 0.000 0.967 10 R CA -0.619 55.431 56.100 -0.082 0.000 0.933 10 R CB 1.446 31.705 30.300 -0.067 0.000 1.146 10 R HN 0.880 nan 8.270 nan 0.000 0.468 11 A N 1.459 124.153 122.820 -0.210 0.000 2.590 11 A HA 0.418 4.742 4.320 0.007 0.000 0.294 11 A C -1.748 175.719 177.584 -0.194 0.000 1.046 11 A CA -0.808 51.033 52.037 -0.327 0.000 0.684 11 A CB 0.890 19.403 19.000 -0.811 0.000 1.279 11 A HN 0.743 nan 8.150 nan 0.000 0.415 12 H N -0.115 118.825 119.070 -0.217 0.000 2.580 12 H HA 0.525 5.081 4.556 0.001 0.000 0.322 12 H C 0.003 175.153 175.328 -0.298 0.000 1.082 12 H CA 0.104 56.015 56.048 -0.229 0.000 1.383 12 H CB 1.311 31.002 29.762 -0.117 0.000 1.450 12 H HN 0.427 nan 8.280 nan 0.000 0.505 13 V N 4.927 124.623 119.914 -0.363 0.000 2.532 13 V HA 0.388 4.513 4.120 0.007 0.000 0.295 13 V C -0.463 175.322 176.094 -0.516 0.000 1.041 13 V CA -0.425 61.711 62.300 -0.273 0.000 0.926 13 V CB 0.601 32.322 31.823 -0.169 0.000 0.992 13 V HN 0.542 nan 8.190 nan 0.000 0.457 14 F N 1.417 121.439 119.950 0.121 0.000 2.643 14 F HA 0.649 5.180 4.527 0.006 0.000 0.314 14 F C -0.026 175.967 175.800 0.322 0.000 1.096 14 F CA -0.761 57.378 58.000 0.232 0.000 0.953 14 F CB 2.043 41.229 39.000 0.309 0.000 1.345 14 F HN 0.297 nan 8.300 nan 0.000 0.468 15 Q N 1.083 121.207 119.800 0.539 0.000 2.372 15 Q HA 0.504 4.848 4.340 0.007 0.000 0.273 15 Q C -1.318 174.809 176.000 0.213 0.000 1.078 15 Q CA -1.199 54.775 55.803 0.286 0.000 0.806 15 Q CB 3.582 32.350 28.738 0.050 0.000 1.332 15 Q HN 0.582 nan 8.270 nan 0.000 0.435 16 I N 2.858 123.357 120.570 -0.119 0.000 2.754 16 I HA -0.077 4.097 4.170 0.007 0.000 0.285 16 I C -0.032 175.941 176.117 -0.240 0.000 1.166 16 I CA 0.256 61.266 61.300 -0.483 0.000 1.417 16 I CB 0.527 38.147 38.000 -0.633 0.000 1.382 16 I HN 0.546 nan 8.210 nan 0.000 0.588 17 D N 8.518 128.779 120.400 -0.232 0.000 2.425 17 D HA 0.016 4.661 4.640 0.007 0.000 0.247 17 D C -2.027 174.192 176.300 -0.135 0.000 1.147 17 D CA -1.218 52.703 54.000 -0.132 0.000 0.879 17 D CB 1.101 41.835 40.800 -0.110 0.000 1.179 17 D HN 0.368 nan 8.370 nan 0.000 0.456 18 P HA -0.181 nan 4.420 nan 0.000 0.218 18 P C 0.811 178.065 177.300 -0.077 0.000 1.149 18 P CA 0.834 63.882 63.100 -0.087 0.000 0.817 18 P CB 0.376 32.038 31.700 -0.064 0.000 0.785 19 N N 0.051 118.709 118.700 -0.069 0.000 2.080 19 N HA -0.083 4.661 4.740 0.007 0.000 0.189 19 N C 1.867 177.337 175.510 -0.067 0.000 1.036 19 N CA 2.432 55.447 53.050 -0.059 0.000 0.846 19 N CB -1.127 37.331 38.487 -0.049 0.000 1.015 19 N HN 0.335 nan 8.380 nan 0.000 0.423 20 T N -2.582 111.921 114.554 -0.084 0.000 3.023 20 T HA 0.224 4.579 4.350 0.007 0.000 0.253 20 T C 0.323 174.950 174.700 -0.121 0.000 1.038 20 T CA -0.258 61.788 62.100 -0.090 0.000 0.962 20 T CB 0.286 69.103 68.868 -0.085 0.000 1.018 20 T HN 0.068 nan 8.240 nan 0.000 0.521 21 K N 1.110 121.418 120.400 -0.154 0.000 3.156 21 K HA -0.222 4.103 4.320 0.007 0.000 0.266 21 K C 0.546 176.993 176.600 -0.255 0.000 0.966 21 K CA 0.738 56.898 56.287 -0.211 0.000 0.719 21 K CB -0.869 31.534 32.500 -0.162 0.000 1.333 21 K HN 0.507 nan 8.250 nan 0.000 0.468 22 K N -0.555 119.680 120.400 -0.276 0.000 2.567 22 K HA 0.082 4.406 4.320 0.007 0.000 0.199 22 K C 0.273 176.640 176.600 -0.388 0.000 1.412 22 K CA -0.215 55.904 56.287 -0.278 0.000 1.020 22 K CB 0.390 32.792 32.500 -0.162 0.000 1.487 22 K HN 0.148 nan 8.250 nan 0.000 0.531 23 N N 0.402 118.907 118.700 -0.326 0.000 2.508 23 N HA 0.132 4.877 4.740 0.007 0.000 0.285 23 N C -0.907 174.379 175.510 -0.374 0.000 1.144 23 N CA -0.062 52.821 53.050 -0.277 0.000 0.978 23 N CB 0.605 39.022 38.487 -0.117 0.000 1.180 23 N HN 0.012 nan 8.380 nan 0.000 0.484 24 W N 0.263 121.528 121.300 -0.058 0.000 2.390 24 W HA 0.441 5.106 4.660 0.009 0.000 0.312 24 W C -0.279 176.299 176.519 0.099 0.000 1.123 24 W CA -0.719 56.620 57.345 -0.011 0.000 1.202 24 W CB 0.991 30.330 29.460 -0.202 0.000 1.251 24 W HN -0.020 nan 8.180 nan 0.000 0.511 25 V N 5.843 126.016 119.914 0.431 0.000 2.384 25 V HA 0.320 4.444 4.120 0.007 0.000 0.287 25 V C -1.785 174.559 176.094 0.415 0.000 1.020 25 V CA -2.420 60.074 62.300 0.325 0.000 0.850 25 V CB 1.366 33.283 31.823 0.158 0.000 0.987 25 V HN 0.295 nan 8.190 nan 0.000 0.436 26 P HA 0.114 nan 4.420 nan 0.000 0.267 26 P C 0.389 177.624 177.300 -0.108 0.000 1.209 26 P CA 0.251 63.316 63.100 -0.057 0.000 0.763 26 P CB 1.185 32.860 31.700 -0.041 0.000 0.816 27 T N 0.604 115.031 114.554 -0.212 0.000 3.031 27 T HA 0.026 4.380 4.350 0.007 0.000 0.254 27 T C 1.059 175.643 174.700 -0.193 0.000 1.060 27 T CA 0.765 62.791 62.100 -0.123 0.000 1.135 27 T CB -0.004 68.833 68.868 -0.052 0.000 0.896 27 T HN 0.627 nan 8.240 nan 0.000 0.472 28 S N 0.409 115.917 115.700 -0.321 0.000 2.664 28 S HA 0.533 5.007 4.470 0.007 0.000 0.304 28 S C 0.315 174.665 174.600 -0.415 0.000 1.099 28 S CA -0.943 57.016 58.200 -0.402 0.000 1.003 28 S CB 1.723 64.630 63.200 -0.489 0.000 1.092 28 S HN -0.149 nan 8.310 nan 0.000 0.525 29 K N 0.485 120.576 120.400 -0.515 0.000 2.374 29 K HA 0.209 4.533 4.320 0.007 0.000 0.196 29 K C -0.216 176.248 176.600 -0.226 0.000 1.023 29 K CA 0.494 56.611 56.287 -0.284 0.000 1.103 29 K CB -0.357 32.069 32.500 -0.123 0.000 0.848 29 K HN 0.960 nan 8.250 nan 0.000 0.528 30 H N -3.461 115.472 119.070 -0.228 0.000 2.883 30 H HA 0.570 5.133 4.556 0.012 0.000 0.277 30 H C -1.048 173.811 175.328 -0.782 0.000 1.451 30 H CA -0.983 54.853 56.048 -0.353 0.000 1.157 30 H CB 0.174 29.832 29.762 -0.174 0.000 1.851 30 H HN -0.096 nan 8.280 nan 0.000 0.566 31 A N 0.450 122.872 122.820 -0.663 0.000 2.445 31 A HA 0.575 4.900 4.320 0.007 0.000 0.242 31 A C 0.227 177.735 177.584 -0.127 0.000 1.075 31 A CA 0.290 52.001 52.037 -0.542 0.000 0.777 31 A CB -0.260 18.623 19.000 -0.194 0.000 1.013 31 A HN 1.285 nan 8.150 nan 0.000 0.493 32 V N -0.940 118.873 119.914 -0.167 0.000 3.078 32 V HA 0.745 4.870 4.120 0.007 0.000 0.311 32 V C -0.038 176.005 176.094 -0.085 0.000 1.138 32 V CA -0.741 61.511 62.300 -0.079 0.000 1.007 32 V CB 1.298 33.050 31.823 -0.117 0.000 1.045 32 V HN 0.810 nan 8.190 nan 0.000 0.432 33 T N 2.146 116.668 114.554 -0.054 0.000 2.901 33 T HA 0.557 4.911 4.350 0.007 0.000 0.301 33 T C -0.224 174.453 174.700 -0.039 0.000 1.012 33 T CA -0.028 62.044 62.100 -0.047 0.000 1.135 33 T CB 1.005 69.851 68.868 -0.036 0.000 0.936 33 T HN 0.767 nan 8.240 nan 0.000 0.539 34 V N 3.309 123.216 119.914 -0.011 0.000 2.531 34 V HA 0.551 4.675 4.120 0.007 0.000 0.301 34 V C -0.285 175.873 176.094 0.106 0.000 1.034 34 V CA -0.743 61.577 62.300 0.033 0.000 0.865 34 V CB 2.098 33.936 31.823 0.024 0.000 0.995 34 V HN 0.989 nan 8.190 nan 0.000 0.424 35 S N 3.176 118.925 115.700 0.081 0.000 2.542 35 S HA 0.731 5.205 4.470 0.007 0.000 0.293 35 S C -1.347 173.320 174.600 0.112 0.000 1.089 35 S CA -0.619 57.666 58.200 0.141 0.000 0.961 35 S CB 1.577 64.851 63.200 0.123 0.000 1.062 35 S HN 0.530 nan 8.310 nan 0.000 0.483 36 Y N 1.435 121.882 120.300 0.245 0.000 2.326 36 Y HA 0.596 5.151 4.550 0.007 0.000 0.337 36 Y C -0.535 175.426 175.900 0.100 0.000 1.023 36 Y CA -0.352 57.825 58.100 0.128 0.000 1.143 36 Y CB 0.867 39.411 38.460 0.140 0.000 1.183 36 Y HN 0.651 nan 8.280 nan 0.000 0.485 37 F N 4.110 124.091 119.950 0.052 0.000 2.561 37 F HA 0.346 4.878 4.527 0.007 0.000 0.313 37 F C -1.612 174.185 175.800 -0.005 0.000 1.126 37 F CA -1.378 56.626 58.000 0.007 0.000 0.918 37 F CB 0.953 39.952 39.000 -0.002 0.000 1.199 37 F HN 0.404 nan 8.300 nan 0.000 0.444 38 Y N 5.706 125.571 120.300 -0.726 0.000 2.404 38 Y HA 0.263 4.817 4.550 0.007 0.000 0.344 38 Y C -0.225 175.404 175.900 -0.452 0.000 0.995 38 Y CA -0.463 57.280 58.100 -0.596 0.000 1.201 38 Y CB 0.348 38.416 38.460 -0.654 0.000 1.151 38 Y HN 0.520 nan 8.280 nan 0.000 0.517 39 D N 3.964 124.019 120.400 -0.575 0.000 2.393 39 D HA 0.024 4.669 4.640 0.007 0.000 0.232 39 D C 0.938 176.900 176.300 -0.564 0.000 1.192 39 D CA 0.213 54.049 54.000 -0.273 0.000 0.882 39 D CB 0.804 41.521 40.800 -0.137 0.000 1.038 39 D HN 0.675 nan 8.370 nan 0.000 0.499 40 S N 1.571 117.076 115.700 -0.325 0.000 2.500 40 S HA -0.180 4.295 4.470 0.007 0.000 0.239 40 S C 1.642 176.155 174.600 -0.145 0.000 0.989 40 S CA 1.354 59.424 58.200 -0.215 0.000 0.951 40 S CB -0.468 62.725 63.200 -0.010 0.000 0.759 40 S HN 0.523 nan 8.310 nan 0.000 0.523 41 T N -1.292 113.186 114.554 -0.128 0.000 3.054 41 T HA 0.258 4.613 4.350 0.007 0.000 0.259 41 T C 1.697 176.335 174.700 -0.103 0.000 1.092 41 T CA -0.138 61.912 62.100 -0.083 0.000 1.121 41 T CB -0.029 68.808 68.868 -0.051 0.000 0.912 41 T HN 0.276 nan 8.240 nan 0.000 0.489 42 R N 0.757 121.159 120.500 -0.165 0.000 2.446 42 R HA 0.283 4.627 4.340 0.007 0.000 0.254 42 R C 0.032 176.209 176.300 -0.204 0.000 0.918 42 R CA -0.059 55.952 56.100 -0.147 0.000 1.069 42 R CB -0.191 30.038 30.300 -0.119 0.000 1.194 42 R HN 0.352 nan 8.270 nan 0.000 0.534 43 N N 1.103 119.589 118.700 -0.356 0.000 2.725 43 N HA -0.137 4.607 4.740 0.007 0.000 0.251 43 N C -0.322 174.966 175.510 -0.370 0.000 1.031 43 N CA 1.260 54.070 53.050 -0.399 0.000 0.720 43 N CB -1.496 36.934 38.487 -0.096 0.000 0.930 43 N HN 0.233 nan 8.380 nan 0.000 0.543 44 V N -3.708 115.873 119.914 -0.556 0.000 3.114 44 V HA 0.692 4.816 4.120 0.007 0.000 0.308 44 V C -0.338 175.515 176.094 -0.402 0.000 1.168 44 V CA -1.191 60.928 62.300 -0.302 0.000 1.015 44 V CB 1.800 33.557 31.823 -0.110 0.000 1.050 44 V HN 0.052 nan 8.190 nan 0.000 0.433 45 Y N 1.620 121.915 120.300 -0.008 0.000 2.299 45 Y HA 0.786 5.340 4.550 0.007 0.000 0.326 45 Y C 0.825 176.713 175.900 -0.020 0.000 1.164 45 Y CA -0.261 57.834 58.100 -0.009 0.000 1.234 45 Y CB 1.316 39.774 38.460 -0.003 0.000 1.219 45 Y HN 0.575 nan 8.280 nan 0.000 0.497 46 R N 2.846 123.432 120.500 0.144 0.000 2.795 46 R HA 0.661 5.006 4.340 0.007 0.000 0.275 46 R C -1.584 174.757 176.300 0.068 0.000 0.981 46 R CA -1.036 55.122 56.100 0.096 0.000 0.917 46 R CB 2.395 32.745 30.300 0.082 0.000 1.202 46 R HN 0.610 nan 8.270 nan 0.000 0.469 47 I N 3.995 124.567 120.570 0.003 0.000 2.389 47 I HA 0.445 4.619 4.170 0.007 0.000 0.288 47 I C -0.106 176.010 176.117 -0.001 0.000 0.999 47 I CA -0.724 60.520 61.300 -0.094 0.000 1.129 47 I CB 1.396 39.284 38.000 -0.187 0.000 1.288 47 I HN 0.490 nan 8.210 nan 0.000 0.444 48 I N 2.295 122.859 120.570 -0.009 0.000 2.828 48 I HA 0.781 4.955 4.170 0.007 0.000 0.302 48 I C -0.655 175.447 176.117 -0.025 0.000 1.101 48 I CA -0.556 60.734 61.300 -0.017 0.000 1.031 48 I CB 2.366 40.345 38.000 -0.035 0.000 1.231 48 I HN 0.458 nan 8.210 nan 0.000 0.427 49 S N 4.747 120.423 115.700 -0.041 0.000 2.668 49 S HA 0.631 5.105 4.470 0.007 0.000 0.277 49 S C -1.515 173.055 174.600 -0.050 0.000 1.170 49 S CA -0.488 57.683 58.200 -0.048 0.000 0.994 49 S CB 1.426 64.589 63.200 -0.062 0.000 1.051 49 S HN 0.674 nan 8.310 nan 0.000 0.484 50 L N 4.046 125.240 121.223 -0.048 0.000 2.329 50 L HA 0.815 5.159 4.340 0.007 0.000 0.279 50 L C -1.131 175.716 176.870 -0.037 0.000 1.014 50 L CA 0.016 54.830 54.840 -0.042 0.000 0.814 50 L CB 1.831 43.863 42.059 -0.045 0.000 1.257 50 L HN 0.705 nan 8.230 nan 0.000 0.424 51 D N 3.743 124.122 120.400 -0.034 0.000 2.402 51 D HA 0.567 5.211 4.640 0.007 0.000 0.252 51 D C 0.389 176.680 176.300 -0.015 0.000 1.294 51 D CA 0.854 54.840 54.000 -0.024 0.000 0.948 51 D CB 1.005 41.770 40.800 -0.060 0.000 1.202 51 D HN 0.889 nan 8.370 nan 0.000 0.561 52 G N 2.950 111.747 108.800 -0.005 0.000 2.536 52 G HA2 -0.299 3.665 3.960 0.007 0.000 0.280 52 G HA3 -0.299 3.665 3.960 0.007 0.000 0.280 52 G C 0.889 175.781 174.900 -0.013 0.000 1.152 52 G CA 0.517 45.614 45.100 -0.006 0.000 0.970 52 G HN 1.122 nan 8.290 nan 0.000 0.549 53 S N 0.370 116.063 115.700 -0.012 0.000 2.597 53 S HA 0.420 4.895 4.470 0.007 0.000 0.224 53 S C 0.596 175.188 174.600 -0.013 0.000 0.955 53 S CA 0.874 59.066 58.200 -0.013 0.000 0.933 53 S CB 0.178 63.371 63.200 -0.011 0.000 0.788 53 S HN 0.672 nan 8.310 nan 0.000 0.488 54 K N 1.526 121.917 120.400 -0.015 0.000 2.182 54 K HA 0.638 4.963 4.320 0.007 0.000 0.262 54 K C -0.926 175.665 176.600 -0.016 0.000 0.957 54 K CA -0.472 55.807 56.287 -0.013 0.000 0.842 54 K CB 1.811 34.302 32.500 -0.015 0.000 1.099 54 K HN 0.184 nan 8.250 nan 0.000 0.438 55 A N 4.306 127.122 122.820 -0.006 0.000 2.736 55 A HA 0.200 4.525 4.320 0.007 0.000 0.335 55 A C 0.979 178.569 177.584 0.011 0.000 1.446 55 A CA -0.578 51.456 52.037 -0.006 0.000 1.028 55 A CB -0.852 18.147 19.000 -0.001 0.000 1.154 55 A HN 0.946 nan 8.150 nan 0.000 0.507 56 I N -0.794 119.774 120.570 -0.003 0.000 2.830 56 I HA 0.226 4.400 4.170 0.007 0.000 0.263 56 I C 0.007 176.146 176.117 0.036 0.000 1.230 56 I CA 0.895 62.208 61.300 0.021 0.000 1.480 56 I CB -0.160 37.828 38.000 -0.019 0.000 1.095 56 I HN 0.355 nan 8.210 nan 0.000 0.455 57 I N 1.297 121.837 120.570 -0.052 0.000 2.607 57 I HA 0.297 4.471 4.170 0.007 0.000 0.290 57 I C -0.882 175.197 176.117 -0.064 0.000 1.129 57 I CA -0.422 60.749 61.300 -0.215 0.000 1.042 57 I CB 2.079 39.882 38.000 -0.328 0.000 1.242 57 I HN 0.074 nan 8.210 nan 0.000 0.421 58 N N 3.534 122.242 118.700 0.013 0.000 2.700 58 N HA 0.135 4.879 4.740 0.007 0.000 0.242 58 N C -1.350 174.247 175.510 0.146 0.000 1.541 58 N CA -0.022 53.069 53.050 0.069 0.000 0.764 58 N CB 0.872 39.402 38.487 0.073 0.000 1.319 58 N HN 0.518 nan 8.380 nan 0.000 0.518 59 S N 0.695 116.500 115.700 0.176 0.000 2.442 59 S HA 0.380 4.855 4.470 0.007 0.000 0.297 59 S C -0.222 174.502 174.600 0.207 0.000 1.131 59 S CA -0.090 58.291 58.200 0.302 0.000 1.092 59 S CB 1.152 64.707 63.200 0.591 0.000 0.998 59 S HN 0.254 nan 8.310 nan 0.000 0.478 60 T N 5.910 120.579 114.554 0.192 0.000 2.771 60 T HA 0.386 4.740 4.350 0.007 0.000 0.291 60 T C 0.209 174.991 174.700 0.136 0.000 0.954 60 T CA -0.293 61.884 62.100 0.129 0.000 1.045 60 T CB 0.184 69.113 68.868 0.102 0.000 0.917 60 T HN 0.585 nan 8.240 nan 0.000 0.484 61 I N 3.610 124.228 120.570 0.081 0.000 2.517 61 I HA 0.126 4.301 4.170 0.007 0.000 0.285 61 I C 0.837 177.005 176.117 0.086 0.000 1.106 61 I CA 0.095 61.410 61.300 0.025 0.000 1.402 61 I CB 0.433 38.370 38.000 -0.106 0.000 1.399 61 I HN 0.486 nan 8.210 nan 0.000 0.535 62 T N 8.178 122.801 114.554 0.116 0.000 2.888 62 T HA 0.270 4.624 4.350 0.007 0.000 0.284 62 T C -1.343 173.429 174.700 0.120 0.000 1.017 62 T CA -1.197 60.977 62.100 0.122 0.000 1.022 62 T CB 1.912 70.864 68.868 0.140 0.000 1.013 62 T HN 0.454 nan 8.240 nan 0.000 0.465 63 P HA -0.110 nan 4.420 nan 0.000 0.223 63 P C 0.565 177.931 177.300 0.110 0.000 1.144 63 P CA 1.055 64.210 63.100 0.092 0.000 0.783 63 P CB 0.105 31.849 31.700 0.074 0.000 0.771 64 N N -1.365 117.410 118.700 0.124 0.000 2.279 64 N HA 0.116 4.860 4.740 0.007 0.000 0.226 64 N C 0.153 175.769 175.510 0.177 0.000 1.126 64 N CA -0.239 52.889 53.050 0.129 0.000 0.846 64 N CB -0.616 37.935 38.487 0.106 0.000 1.050 64 N HN 0.136 nan 8.380 nan 0.000 0.502 65 M N -0.076 119.665 119.600 0.234 0.000 2.423 65 M HA 0.379 4.863 4.480 0.007 0.000 0.335 65 M C -0.624 175.913 176.300 0.396 0.000 1.177 65 M CA -0.176 55.332 55.300 0.346 0.000 1.038 65 M CB 1.914 34.773 32.600 0.432 0.000 1.641 65 M HN -0.071 nan 8.290 nan 0.000 0.455 66 T N 1.732 116.496 114.554 0.351 0.000 2.912 66 T HA 0.512 4.866 4.350 0.007 0.000 0.299 66 T C -1.686 173.011 174.700 -0.004 0.000 1.052 66 T CA -0.488 61.727 62.100 0.191 0.000 0.996 66 T CB 1.296 70.239 68.868 0.125 0.000 1.070 66 T HN 0.410 nan 8.240 nan 0.000 0.465 67 F N 2.601 122.251 119.950 -0.500 0.000 2.411 67 F HA 0.566 5.097 4.527 0.006 0.000 0.352 67 F C -0.014 175.675 175.800 -0.185 0.000 1.123 67 F CA -0.303 57.349 58.000 -0.580 0.000 1.044 67 F CB 1.138 39.423 39.000 -1.193 0.000 1.135 67 F HN 0.389 nan 8.300 nan 0.000 0.461 68 T N 6.220 120.393 114.554 -0.634 0.000 2.771 68 T HA 0.279 4.633 4.350 0.007 0.000 0.281 68 T C -0.439 173.941 174.700 -0.535 0.000 0.982 68 T CA -0.841 61.028 62.100 -0.386 0.000 0.978 68 T CB 0.885 69.646 68.868 -0.177 0.000 0.930 68 T HN 0.437 nan 8.240 nan 0.000 0.447 69 K N 3.040 123.307 120.400 -0.222 0.000 2.150 69 K HA 0.179 4.503 4.320 0.007 0.000 0.261 69 K C 1.049 177.630 176.600 -0.033 0.000 1.127 69 K CA -0.246 55.987 56.287 -0.089 0.000 0.989 69 K CB 0.229 32.759 32.500 0.050 0.000 1.475 69 K HN 0.540 nan 8.250 nan 0.000 0.391 70 T N -0.095 114.444 114.554 -0.025 0.000 2.759 70 T HA -0.154 4.200 4.350 0.007 0.000 0.269 70 T C 1.143 175.899 174.700 0.094 0.000 1.042 70 T CA 1.487 63.633 62.100 0.076 0.000 1.140 70 T CB 0.033 69.026 68.868 0.208 0.000 0.864 70 T HN 0.677 nan 8.240 nan 0.000 0.455 71 S N -0.817 114.954 115.700 0.119 0.000 2.880 71 S HA 0.352 4.826 4.470 0.007 0.000 0.308 71 S C 0.788 175.447 174.600 0.099 0.000 1.195 71 S CA -0.703 57.554 58.200 0.096 0.000 0.866 71 S CB 1.551 64.803 63.200 0.087 0.000 1.254 71 S HN 0.126 nan 8.310 nan 0.000 0.571 72 Q N 0.560 120.410 119.800 0.085 0.000 2.124 72 Q HA 0.030 4.375 4.340 0.007 0.000 0.202 72 Q C 0.595 176.668 176.000 0.122 0.000 0.977 72 Q CA 1.349 57.202 55.803 0.083 0.000 0.850 72 Q CB -0.137 28.641 28.738 0.065 0.000 0.901 72 Q HN 0.648 nan 8.270 nan 0.000 0.429 73 K N -1.007 119.498 120.400 0.175 0.000 2.619 73 K HA 0.183 4.507 4.320 0.007 0.000 0.201 73 K C -1.206 175.648 176.600 0.423 0.000 1.090 73 K CA -0.309 56.141 56.287 0.273 0.000 1.063 73 K CB 0.947 33.588 32.500 0.235 0.000 0.810 73 K HN -0.012 nan 8.250 nan 0.000 0.506 74 F N 0.517 120.556 119.950 0.148 0.000 2.557 74 F HA 0.579 5.109 4.527 0.005 0.000 0.316 74 F C -0.378 175.468 175.800 0.077 0.000 1.141 74 F CA -0.647 57.404 58.000 0.086 0.000 0.922 74 F CB 1.837 40.761 39.000 -0.127 0.000 1.194 74 F HN -0.016 nan 8.300 nan 0.000 0.443 75 G N 4.276 112.852 108.800 -0.372 0.000 2.569 75 G HA2 0.650 4.614 3.960 0.007 0.000 0.300 75 G HA3 0.650 4.614 3.960 0.007 0.000 0.300 75 G C -2.118 172.334 174.900 -0.747 0.000 1.269 75 G CA -0.761 44.058 45.100 -0.467 0.000 0.959 75 G HN 0.784 nan 8.290 nan 0.000 0.478 76 Q N -1.228 118.110 119.800 -0.771 0.000 2.522 76 Q HA 0.646 4.990 4.340 0.007 0.000 0.285 76 Q C -1.962 174.058 176.000 0.033 0.000 0.982 76 Q CA -1.234 54.417 55.803 -0.252 0.000 0.805 76 Q CB 2.317 30.985 28.738 -0.117 0.000 1.457 76 Q HN 0.983 nan 8.270 nan 0.000 0.394 77 W N 0.200 121.550 121.300 0.083 0.000 3.372 77 W HA 0.826 5.489 4.660 0.005 0.000 0.315 77 W C -1.888 174.784 176.519 0.255 0.000 1.223 77 W CA -0.785 56.659 57.345 0.166 0.000 1.202 77 W CB 0.953 30.601 29.460 0.313 0.000 1.367 77 W HN 0.844 nan 8.180 nan 0.000 0.531 78 A N 3.013 126.003 122.820 0.284 0.000 2.354 78 A HA 0.467 4.792 4.320 0.007 0.000 0.269 78 A C -0.841 176.915 177.584 0.286 0.000 1.109 78 A CA -0.147 51.978 52.037 0.147 0.000 0.800 78 A CB 0.786 19.862 19.000 0.127 0.000 1.045 78 A HN 0.624 nan 8.150 nan 0.000 0.489 79 D N 1.675 122.172 120.400 0.160 0.000 2.389 79 D HA 0.229 4.874 4.640 0.007 0.000 0.256 79 D C 1.178 177.562 176.300 0.141 0.000 1.239 79 D CA 0.280 54.443 54.000 0.272 0.000 0.925 79 D CB 1.195 42.224 40.800 0.382 0.000 1.145 79 D HN 0.432 nan 8.370 nan 0.000 0.542 80 S N 3.625 119.411 115.700 0.143 0.000 2.399 80 S HA -0.150 4.325 4.470 0.007 0.000 0.231 80 S C 1.705 176.355 174.600 0.082 0.000 1.022 80 S CA 0.518 58.772 58.200 0.089 0.000 0.983 80 S CB 0.023 63.276 63.200 0.089 0.000 0.803 80 S HN 0.456 nan 8.310 nan 0.000 0.480 81 R N 1.466 122.035 120.500 0.115 0.000 2.075 81 R HA 0.109 4.453 4.340 0.007 0.000 0.232 81 R C 2.544 178.897 176.300 0.089 0.000 1.126 81 R CA 1.345 57.505 56.100 0.101 0.000 0.963 81 R CB -0.679 29.695 30.300 0.122 0.000 0.858 81 R HN 0.577 nan 8.270 nan 0.000 0.435 82 A N 1.063 123.949 122.820 0.110 0.000 2.208 82 A HA -0.067 4.257 4.320 0.007 0.000 0.209 82 A C 0.588 178.172 177.584 0.000 0.000 1.161 82 A CA 0.383 52.468 52.037 0.081 0.000 0.782 82 A CB -0.271 18.822 19.000 0.156 0.000 0.816 82 A HN 0.506 nan 8.150 nan 0.000 0.477 83 N N -1.397 117.301 118.700 -0.004 0.000 2.740 83 N HA -0.146 4.599 4.740 0.007 0.000 0.248 83 N C -0.147 175.306 175.510 -0.096 0.000 1.062 83 N CA 1.327 54.357 53.050 -0.034 0.000 0.704 83 N CB -1.579 36.895 38.487 -0.021 0.000 0.968 83 N HN 0.603 nan 8.380 nan 0.000 0.547 84 T N -2.371 112.087 114.554 -0.160 0.000 2.648 84 T HA 0.694 5.049 4.350 0.007 0.000 0.304 84 T C -1.755 172.745 174.700 -0.333 0.000 1.312 84 T CA 0.008 61.945 62.100 -0.271 0.000 1.023 84 T CB 1.181 69.813 68.868 -0.393 0.000 1.612 84 T HN 0.022 nan 8.240 nan 0.000 0.487 85 V N 2.141 121.825 119.914 -0.382 0.000 2.577 85 V HA 0.515 4.639 4.120 0.007 0.000 0.303 85 V C -1.345 174.561 176.094 -0.313 0.000 1.042 85 V CA -0.832 61.292 62.300 -0.293 0.000 0.872 85 V CB 1.328 33.080 31.823 -0.120 0.000 0.998 85 V HN 0.845 nan 8.190 nan 0.000 0.423 86 Y N 1.974 122.049 120.300 -0.375 0.000 2.320 86 Y HA 0.703 5.257 4.550 0.007 0.000 0.324 86 Y C 0.930 176.670 175.900 -0.267 0.000 1.190 86 Y CA -0.187 57.651 58.100 -0.437 0.000 1.215 86 Y CB 1.894 39.666 38.460 -1.147 0.000 1.221 86 Y HN 0.707 nan 8.280 nan 0.000 0.486 87 G N 3.281 112.111 108.800 0.050 0.000 2.643 87 G HA2 0.664 4.628 3.960 0.007 0.000 0.305 87 G HA3 0.664 4.628 3.960 0.007 0.000 0.305 87 G C -1.770 172.974 174.900 -0.259 0.000 1.387 87 G CA -0.732 44.079 45.100 -0.481 0.000 0.982 87 G HN 0.524 nan 8.290 nan 0.000 0.501 88 L N 1.860 122.772 121.223 -0.518 0.000 2.356 88 L HA 0.659 5.004 4.340 0.007 0.000 0.277 88 L C 0.583 177.330 176.870 -0.205 0.000 0.996 88 L CA -0.948 53.738 54.840 -0.257 0.000 0.822 88 L CB 2.420 44.287 42.059 -0.319 0.000 1.256 88 L HN 0.632 nan 8.230 nan 0.000 0.413 89 G N 2.349 111.193 108.800 0.073 0.000 2.335 89 G HA2 0.630 4.594 3.960 0.007 0.000 0.316 89 G HA3 0.630 4.594 3.960 0.007 0.000 0.316 89 G C -1.050 173.818 174.900 -0.053 0.000 1.129 89 G CA -0.177 45.071 45.100 0.246 0.000 0.899 89 G HN 0.236 nan 8.290 nan 0.000 0.448 90 F N 0.659 120.722 119.950 0.188 0.000 2.509 90 F HA 0.362 4.894 4.527 0.008 0.000 0.334 90 F C 1.779 177.691 175.800 0.186 0.000 1.060 90 F CA -0.588 57.523 58.000 0.186 0.000 0.997 90 F CB 2.120 41.248 39.000 0.212 0.000 1.271 90 F HN 0.487 nan 8.300 nan 0.000 0.488 91 S N -1.034 114.922 115.700 0.426 0.000 2.489 91 S HA 0.107 4.581 4.470 0.007 0.000 0.228 91 S C 0.317 175.103 174.600 0.310 0.000 0.995 91 S CA 0.550 58.943 58.200 0.323 0.000 0.934 91 S CB -0.570 62.823 63.200 0.321 0.000 0.771 91 S HN 0.649 nan 8.310 nan 0.000 0.522 92 S N -0.580 115.345 115.700 0.374 0.000 2.588 92 S HA 0.448 4.922 4.470 0.007 0.000 0.269 92 S C 0.107 174.817 174.600 0.183 0.000 1.157 92 S CA -0.579 57.751 58.200 0.217 0.000 0.824 92 S CB 1.372 64.639 63.200 0.111 0.000 1.126 92 S HN 0.137 nan 8.310 nan 0.000 0.464 93 E N -0.106 120.160 120.200 0.110 0.000 2.274 93 E HA -0.167 4.188 4.350 0.007 0.000 0.194 93 E C 1.515 178.127 176.600 0.020 0.000 0.996 93 E CA 1.122 57.561 56.400 0.066 0.000 0.840 93 E CB -0.239 29.495 29.700 0.058 0.000 0.772 93 E HN 0.797 nan 8.360 nan 0.000 0.491 94 H N 0.092 119.115 119.070 -0.079 0.000 2.321 94 H HA -0.146 4.414 4.556 0.006 0.000 0.300 94 H C 1.862 177.123 175.328 -0.112 0.000 1.087 94 H CA 2.350 58.319 56.048 -0.132 0.000 1.319 94 H CB -0.054 29.571 29.762 -0.227 0.000 1.379 94 H HN 0.252 nan 8.280 nan 0.000 0.501 95 H N -0.528 118.559 119.070 0.028 0.000 2.389 95 H HA -0.099 4.461 4.556 0.006 0.000 0.299 95 H C 2.358 177.416 175.328 -0.450 0.000 1.081 95 H CA 1.250 57.282 56.048 -0.027 0.000 1.345 95 H CB -0.503 29.423 29.762 0.274 0.000 1.393 95 H HN 0.373 nan 8.280 nan 0.000 0.520 96 L N 0.666 121.566 121.223 -0.538 0.000 2.046 96 L HA -0.119 4.225 4.340 0.007 0.000 0.208 96 L C 2.203 178.866 176.870 -0.345 0.000 1.077 96 L CA 1.453 55.765 54.840 -0.880 0.000 0.747 96 L CB -0.589 41.270 42.059 -0.334 0.000 0.896 96 L HN -0.012 nan 8.230 nan 0.000 0.432 97 S N 0.235 115.805 115.700 -0.218 0.000 2.355 97 S HA -0.196 4.278 4.470 0.007 0.000 0.222 97 S C 1.745 176.218 174.600 -0.212 0.000 1.031 97 S CA 1.633 59.734 58.200 -0.165 0.000 0.993 97 S CB -0.344 62.762 63.200 -0.156 0.000 0.859 97 S HN 0.703 nan 8.310 nan 0.000 0.453 98 K N 0.557 120.809 120.400 -0.246 0.000 2.148 98 K HA -0.026 4.298 4.320 0.007 0.000 0.204 98 K C 1.813 178.244 176.600 -0.283 0.000 1.050 98 K CA 1.166 57.296 56.287 -0.262 0.000 0.942 98 K CB -0.493 31.917 32.500 -0.150 0.000 0.724 98 K HN 0.293 nan 8.250 nan 0.000 0.446 99 F N 2.222 122.028 119.950 -0.240 0.000 2.113 99 F HA -0.043 4.489 4.527 0.009 0.000 0.297 99 F C 2.433 178.001 175.800 -0.387 0.000 1.103 99 F CA 1.429 59.342 58.000 -0.145 0.000 1.248 99 F CB -0.376 38.591 39.000 -0.055 0.000 0.999 99 F HN 0.115 nan 8.300 nan 0.000 0.475 100 A N 0.041 122.668 122.820 -0.323 0.000 1.902 100 A HA -0.208 4.117 4.320 0.007 0.000 0.217 100 A C 2.085 179.474 177.584 -0.325 0.000 1.181 100 A CA 1.927 53.732 52.037 -0.386 0.000 0.623 100 A CB -0.860 18.163 19.000 0.039 0.000 0.818 100 A HN 0.561 nan 8.150 nan 0.000 0.443 101 E N -0.300 119.692 120.200 -0.346 0.000 2.106 101 E HA -0.155 4.200 4.350 0.007 0.000 0.192 101 E C 1.832 178.075 176.600 -0.595 0.000 0.984 101 E CA 0.997 57.169 56.400 -0.380 0.000 0.806 101 E CB -0.070 29.422 29.700 -0.347 0.000 0.750 101 E HN 0.354 nan 8.360 nan 0.000 0.458 102 K N 0.500 120.389 120.400 -0.851 0.000 2.103 102 K HA -0.099 4.226 4.320 0.007 0.000 0.204 102 K C 1.865 177.681 176.600 -1.308 0.000 1.052 102 K CA 0.706 56.181 56.287 -1.354 0.000 0.945 102 K CB -0.521 30.976 32.500 -1.672 0.000 0.722 102 K HN 0.141 nan 8.250 nan 0.000 0.443 103 F N 2.376 121.694 119.950 -1.053 0.000 2.095 103 F HA -0.311 4.220 4.527 0.006 0.000 0.298 103 F C 2.729 178.262 175.800 -0.444 0.000 1.104 103 F CA 1.833 59.456 58.000 -0.628 0.000 1.232 103 F CB 0.006 38.700 39.000 -0.511 0.000 0.987 103 F HN 0.054 nan 8.300 nan 0.000 0.475 104 Q N 0.684 120.405 119.800 -0.130 0.000 2.119 104 Q HA -0.213 4.131 4.340 0.007 0.000 0.201 104 Q C 2.108 177.931 176.000 -0.295 0.000 0.972 104 Q CA 1.991 57.724 55.803 -0.118 0.000 0.847 104 Q CB -0.383 28.293 28.738 -0.103 0.000 0.903 104 Q HN 0.636 nan 8.270 nan 0.000 0.433 105 E N -0.888 118.999 120.200 -0.521 0.000 2.031 105 E HA -0.180 4.174 4.350 0.007 0.000 0.193 105 E C 1.529 177.779 176.600 -0.582 0.000 0.994 105 E CA 1.312 57.349 56.400 -0.605 0.000 0.800 105 E CB -0.339 28.834 29.700 -0.879 0.000 0.752 105 E HN 0.544 nan 8.360 nan 0.000 0.447 106 F N 0.627 120.199 119.950 -0.631 0.000 2.407 106 F HA -0.016 4.515 4.527 0.006 0.000 0.299 106 F C 2.515 177.868 175.800 -0.744 0.000 1.097 106 F CA 0.473 57.943 58.000 -0.884 0.000 1.422 106 F CB 0.064 38.543 39.000 -0.868 0.000 1.067 106 F HN 0.038 nan 8.300 nan 0.000 0.539 107 K N 1.305 121.513 120.400 -0.320 0.000 2.076 107 K HA -0.125 4.199 4.320 0.007 0.000 0.204 107 K C 1.364 177.893 176.600 -0.118 0.000 1.051 107 K CA 1.157 57.336 56.287 -0.181 0.000 0.949 107 K CB -0.104 32.341 32.500 -0.092 0.000 0.726 107 K HN 0.229 nan 8.250 nan 0.000 0.443 108 E N 0.441 120.554 120.200 -0.146 0.000 2.510 108 E HA -0.054 4.300 4.350 0.007 0.000 0.202 108 E C 0.008 176.559 176.600 -0.081 0.000 1.072 108 E CA 0.099 56.440 56.400 -0.099 0.000 0.883 108 E CB 0.291 29.919 29.700 -0.121 0.000 0.818 108 E HN 0.302 nan 8.360 nan 0.000 0.548 109 A N 0.000 122.761 122.820 -0.098 0.000 2.254 109 A HA 0.000 4.324 4.320 0.007 0.000 0.244 109 A CA 0.000 52.042 52.037 0.009 0.000 0.836 109 A CB 0.000 18.972 19.000 -0.047 0.000 0.831 109 A HN 0.000 nan 8.150 nan 0.000 0.486