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 3a67_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAT LSVTPGNSVS LScRASQSIG DNLHWYQQKS HESPRLLIKY DATA SEQUENCE ASQSISGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPYTFGG DATA SEQUENCE GTKLEIK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.272 176.300 -0.047 0.000 2.045 1 D CA 0.000 53.961 54.000 -0.065 0.000 0.868 1 D CB 0.000 40.741 40.800 -0.098 0.000 0.688 2 I N 1.048 121.586 120.570 -0.054 0.000 2.471 2 I HA 0.150 4.321 4.170 0.001 0.000 0.286 2 I C 0.142 176.233 176.117 -0.044 0.000 1.079 2 I CA -0.309 60.967 61.300 -0.040 0.000 1.398 2 I CB 0.708 38.682 38.000 -0.043 0.000 1.403 2 I HN -0.034 nan 8.210 nan 0.000 0.530 3 V N 8.044 127.944 119.914 -0.024 0.000 2.439 3 V HA 0.354 4.475 4.120 0.001 0.000 0.282 3 V C 0.149 176.239 176.094 -0.008 0.000 1.039 3 V CA -0.553 61.739 62.300 -0.014 0.000 0.913 3 V CB 1.533 33.356 31.823 -0.000 0.000 0.983 3 V HN 0.457 nan 8.190 nan 0.000 0.460 4 L N 4.438 125.656 121.223 -0.008 0.000 2.313 4 L HA 0.553 4.893 4.340 0.001 0.000 0.283 4 L C -0.004 176.885 176.870 0.032 0.000 1.013 4 L CA -0.190 54.646 54.840 -0.006 0.000 0.816 4 L CB 1.881 43.908 42.059 -0.052 0.000 1.236 4 L HN 0.570 nan 8.230 nan 0.000 0.419 5 T N 2.725 117.307 114.554 0.047 0.000 2.770 5 T HA 0.374 4.725 4.350 0.001 0.000 0.283 5 T C -0.345 174.406 174.700 0.085 0.000 0.988 5 T CA -0.538 61.599 62.100 0.063 0.000 0.957 5 T CB 1.439 70.341 68.868 0.057 0.000 0.930 5 T HN 0.479 nan 8.240 nan 0.000 0.443 6 Q N 1.828 121.686 119.800 0.097 0.000 2.235 6 Q HA 0.715 5.056 4.340 0.001 0.000 0.256 6 Q C -0.435 175.628 176.000 0.105 0.000 0.951 6 Q CA -0.795 55.084 55.803 0.127 0.000 0.890 6 Q CB 1.764 30.588 28.738 0.144 0.000 1.279 6 Q HN 0.811 nan 8.270 nan 0.000 0.444 7 S N 0.871 116.640 115.700 0.115 0.000 2.537 7 S HA 0.657 5.128 4.470 0.001 0.000 0.270 7 S C -2.882 171.762 174.600 0.075 0.000 1.142 7 S CA -1.308 56.940 58.200 0.081 0.000 0.870 7 S CB 2.002 65.242 63.200 0.066 0.000 1.112 7 S HN 0.354 nan 8.310 nan 0.000 0.466 8 P HA 0.388 nan 4.420 nan 0.000 0.277 8 P C 0.780 178.107 177.300 0.044 0.000 1.271 8 P CA -0.392 62.733 63.100 0.041 0.000 0.795 8 P CB 0.765 32.482 31.700 0.028 0.000 1.101 9 A N 0.828 123.670 122.820 0.037 0.000 1.969 9 A HA 0.042 4.363 4.320 0.001 0.000 0.218 9 A C 1.114 178.714 177.584 0.027 0.000 1.169 9 A CA 1.852 53.908 52.037 0.032 0.000 0.635 9 A CB -1.172 17.845 19.000 0.029 0.000 0.810 9 A HN 0.742 nan 8.150 nan 0.000 0.445 10 T N -3.282 111.288 114.554 0.027 0.000 2.909 10 T HA 0.620 4.971 4.350 0.001 0.000 0.299 10 T C -1.031 173.686 174.700 0.029 0.000 1.073 10 T CA -0.563 61.554 62.100 0.028 0.000 0.999 10 T CB 1.557 70.436 68.868 0.019 0.000 1.098 10 T HN 0.468 nan 8.240 nan 0.000 0.477 11 L N 2.549 123.795 121.223 0.039 0.000 2.528 11 L HA 0.607 4.947 4.340 0.001 0.000 0.267 11 L C -0.569 176.332 176.870 0.052 0.000 0.961 11 L CA -0.553 54.308 54.840 0.036 0.000 0.866 11 L CB 1.913 43.987 42.059 0.027 0.000 1.248 11 L HN 1.051 nan 8.230 nan 0.000 0.404 12 S N 3.957 119.677 115.700 0.033 0.000 2.480 12 S HA 0.761 5.232 4.470 0.001 0.000 0.286 12 S C -0.673 173.958 174.600 0.052 0.000 1.180 12 S CA -0.637 57.580 58.200 0.029 0.000 1.075 12 S CB 1.992 65.187 63.200 -0.009 0.000 0.996 12 S HN 0.504 nan 8.310 nan 0.000 0.487 13 V N 2.164 122.143 119.914 0.110 0.000 3.049 13 V HA 0.649 4.769 4.120 0.001 0.000 0.309 13 V C -0.629 175.565 176.094 0.167 0.000 1.148 13 V CA -0.459 61.913 62.300 0.120 0.000 0.990 13 V CB 2.501 34.393 31.823 0.115 0.000 1.039 13 V HN 1.066 nan 8.190 nan 0.000 0.430 14 T N 6.627 121.246 114.554 0.107 0.000 2.806 14 T HA 0.450 4.801 4.350 0.001 0.000 0.290 14 T C -2.732 172.039 174.700 0.117 0.000 0.966 14 T CA -0.861 61.305 62.100 0.110 0.000 1.060 14 T CB 1.346 70.245 68.868 0.051 0.000 0.927 14 T HN 0.590 nan 8.240 nan 0.000 0.485 15 P HA 0.164 nan 4.420 nan 0.000 0.263 15 P C 1.059 178.368 177.300 0.016 0.000 1.175 15 P CA 1.077 64.223 63.100 0.077 0.000 0.761 15 P CB 0.287 32.051 31.700 0.105 0.000 0.794 16 G N 1.953 110.734 108.800 -0.031 0.000 2.284 16 G HA2 -0.190 3.771 3.960 0.001 0.000 0.216 16 G HA3 -0.190 3.771 3.960 0.001 0.000 0.216 16 G C 0.341 175.213 174.900 -0.047 0.000 1.009 16 G CA -0.460 44.617 45.100 -0.038 0.000 0.625 16 G HN 0.534 nan 8.290 nan 0.000 0.501 17 N N 0.987 119.665 118.700 -0.036 0.000 2.493 17 N HA 0.613 5.354 4.740 0.001 0.000 0.275 17 N C -0.106 175.359 175.510 -0.074 0.000 1.186 17 N CA 0.285 53.310 53.050 -0.042 0.000 0.978 17 N CB 1.377 39.853 38.487 -0.018 0.000 1.184 17 N HN 0.289 nan 8.380 nan 0.000 0.487 18 S N -0.202 115.451 115.700 -0.079 0.000 2.651 18 S HA 0.697 5.167 4.470 0.001 0.000 0.291 18 S C 0.016 174.554 174.600 -0.103 0.000 1.141 18 S CA -0.783 57.351 58.200 -0.111 0.000 1.027 18 S CB 1.458 64.594 63.200 -0.107 0.000 1.043 18 S HN 0.415 nan 8.310 nan 0.000 0.530 19 V N -0.973 118.859 119.914 -0.137 0.000 3.159 19 V HA 0.919 5.040 4.120 0.001 0.000 0.308 19 V C -0.763 175.238 176.094 -0.155 0.000 1.190 19 V CA -0.684 61.540 62.300 -0.126 0.000 1.037 19 V CB 1.935 33.682 31.823 -0.126 0.000 1.060 19 V HN 0.697 nan 8.190 nan 0.000 0.437 20 S N 2.297 117.918 115.700 -0.130 0.000 2.571 20 S HA 0.786 5.257 4.470 0.001 0.000 0.284 20 S C -0.844 173.682 174.600 -0.123 0.000 1.128 20 S CA -0.605 57.511 58.200 -0.140 0.000 0.970 20 S CB 1.291 64.436 63.200 -0.090 0.000 1.039 20 S HN 0.761 nan 8.310 nan 0.000 0.485 21 L N 2.159 123.275 121.223 -0.178 0.000 2.329 21 L HA 0.666 5.007 4.340 0.001 0.000 0.279 21 L C 0.217 177.114 176.870 0.046 0.000 1.014 21 L CA -0.660 54.124 54.840 -0.093 0.000 0.814 21 L CB 1.851 43.804 42.059 -0.176 0.000 1.257 21 L HN 0.574 nan 8.230 nan 0.000 0.424 22 S N 1.603 117.403 115.700 0.167 0.000 2.565 22 S HA 0.585 5.055 4.470 0.001 0.000 0.290 22 S C -0.873 173.949 174.600 0.370 0.000 1.150 22 S CA -0.445 57.910 58.200 0.259 0.000 1.058 22 S CB 1.434 64.723 63.200 0.148 0.000 1.032 22 S HN 0.756 nan 8.310 nan 0.000 0.510 23 c N 5.566 124.402 118.600 0.392 0.000 2.599 23 c HA 0.806 5.377 4.570 0.001 0.000 0.354 23 c C -0.973 173.269 174.090 0.252 0.000 1.092 23 c CA -0.668 55.811 56.329 0.250 0.000 1.280 23 c CB 0.098 42.632 42.510 0.040 0.000 1.829 23 c HN 1.102 nan 8.230 nan 0.000 0.454 24 R N 4.674 125.275 120.500 0.168 0.000 2.562 24 R HA 0.892 5.232 4.340 0.001 0.000 0.298 24 R C -0.667 175.705 176.300 0.120 0.000 0.961 24 R CA -0.176 56.024 56.100 0.166 0.000 0.881 24 R CB 1.268 31.633 30.300 0.108 0.000 1.159 24 R HN 0.874 nan 8.270 nan 0.000 0.450 25 A N 1.632 124.540 122.820 0.146 0.000 2.312 25 A HA 0.404 4.725 4.320 0.001 0.000 0.328 25 A C 0.790 178.411 177.584 0.063 0.000 1.158 25 A CA -0.388 51.699 52.037 0.084 0.000 0.821 25 A CB 1.106 20.167 19.000 0.102 0.000 1.170 25 A HN 1.026 nan 8.150 nan 0.000 0.490 26 S N 0.701 116.421 115.700 0.034 0.000 2.474 26 S HA -0.024 4.447 4.470 0.001 0.000 0.235 26 S C 0.580 175.197 174.600 0.029 0.000 0.997 26 S CA 1.142 59.358 58.200 0.027 0.000 0.949 26 S CB -0.532 62.676 63.200 0.014 0.000 0.766 26 S HN 0.942 nan 8.310 nan 0.000 0.517 27 Q N -0.417 119.404 119.800 0.035 0.000 2.534 27 Q HA 0.600 4.941 4.340 0.001 0.000 0.290 27 Q C -1.011 175.023 176.000 0.057 0.000 0.991 27 Q CA -0.913 54.913 55.803 0.037 0.000 0.783 27 Q CB 1.097 29.851 28.738 0.027 0.000 1.470 27 Q HN -0.018 nan 8.270 nan 0.000 0.406 28 S N 0.604 116.338 115.700 0.056 0.000 2.537 28 S HA 0.205 4.676 4.470 0.001 0.000 0.286 28 S C 0.566 175.217 174.600 0.086 0.000 1.299 28 S CA -0.234 58.012 58.200 0.078 0.000 1.067 28 S CB -0.191 63.043 63.200 0.056 0.000 0.864 28 S HN 0.602 nan 8.310 nan 0.000 0.494 29 I N 2.344 122.993 120.570 0.132 0.000 3.966 29 I HA 0.495 4.665 4.170 0.001 0.000 0.324 29 I C 1.035 177.228 176.117 0.126 0.000 1.517 29 I CA -0.290 61.065 61.300 0.090 0.000 1.117 29 I CB -0.442 37.560 38.000 0.004 0.000 1.190 29 I HN 0.837 nan 8.210 nan 0.000 0.466 30 G N 3.754 112.652 108.800 0.163 0.000 2.602 30 G HA2 -0.417 3.544 3.960 0.001 0.000 0.310 30 G HA3 -0.417 3.544 3.960 0.001 0.000 0.310 30 G C 0.449 175.503 174.900 0.255 0.000 1.183 30 G CA 0.966 46.160 45.100 0.156 0.000 0.979 30 G HN 0.724 nan 8.290 nan 0.000 0.545 31 D N 0.807 121.327 120.400 0.199 0.000 2.440 31 D HA 0.099 4.740 4.640 0.001 0.000 0.216 31 D C 0.566 176.956 176.300 0.150 0.000 1.150 31 D CA -0.053 54.096 54.000 0.248 0.000 0.832 31 D CB -0.546 40.373 40.800 0.199 0.000 0.992 31 D HN 0.330 nan 8.370 nan 0.000 0.502 32 N N 1.415 120.141 118.700 0.043 0.000 3.243 32 N HA 0.076 4.817 4.740 0.001 0.000 0.310 32 N C -0.598 174.530 175.510 -0.637 0.000 1.313 32 N CA 0.028 53.005 53.050 -0.121 0.000 1.204 32 N CB 0.669 39.171 38.487 0.025 0.000 1.483 32 N HN 0.312 nan 8.380 nan 0.000 0.553 33 L N 1.778 122.453 121.223 -0.913 0.000 2.409 33 L HA 0.392 4.733 4.340 0.001 0.000 0.272 33 L C -1.013 175.178 176.870 -1.132 0.000 0.980 33 L CA -0.411 53.746 54.840 -1.139 0.000 0.826 33 L CB 1.537 42.684 42.059 -1.519 0.000 1.268 33 L HN 0.276 nan 8.230 nan 0.000 0.407 34 H N 2.864 121.616 119.070 -0.531 0.000 2.621 34 H HA 0.366 4.923 4.556 0.002 0.000 0.360 34 H C -1.497 173.587 175.328 -0.407 0.000 1.163 34 H CA -0.429 55.381 56.048 -0.396 0.000 1.194 34 H CB 1.502 31.045 29.762 -0.366 0.000 1.649 34 H HN 0.580 nan 8.280 nan 0.000 0.532 35 W N 1.327 122.595 121.300 -0.052 0.000 2.587 35 W HA 0.414 5.074 4.660 0.001 0.000 0.324 35 W C -0.859 175.591 176.519 -0.114 0.000 1.040 35 W CA -0.506 56.852 57.345 0.021 0.000 1.222 35 W CB 1.071 30.555 29.460 0.040 0.000 1.381 35 W HN 0.414 nan 8.180 nan 0.000 0.483 36 Y N 1.374 121.910 120.300 0.393 0.000 2.485 36 Y HA 0.359 4.910 4.550 0.001 0.000 0.345 36 Y C 0.005 176.009 175.900 0.174 0.000 0.998 36 Y CA -1.189 57.059 58.100 0.245 0.000 1.059 36 Y CB 2.284 40.893 38.460 0.247 0.000 1.234 36 Y HN 0.293 nan 8.280 nan 0.000 0.461 37 Q N 2.728 122.610 119.800 0.135 0.000 2.337 37 Q HA 0.453 4.794 4.340 0.001 0.000 0.266 37 Q C -1.635 174.329 176.000 -0.061 0.000 1.023 37 Q CA -0.883 54.779 55.803 -0.235 0.000 0.829 37 Q CB 2.034 30.554 28.738 -0.363 0.000 1.306 37 Q HN 0.796 nan 8.270 nan 0.000 0.449 38 Q N 3.151 122.890 119.800 -0.101 0.000 2.263 38 Q HA 0.389 4.729 4.340 0.001 0.000 0.266 38 Q C -1.701 174.277 176.000 -0.036 0.000 1.002 38 Q CA -0.541 55.265 55.803 0.004 0.000 0.790 38 Q CB 1.697 30.514 28.738 0.132 0.000 1.272 38 Q HN 0.532 nan 8.270 nan 0.000 0.435 39 K N 1.341 121.723 120.400 -0.031 0.000 2.166 39 K HA 0.494 4.815 4.320 0.001 0.000 0.245 39 K C -0.463 176.100 176.600 -0.062 0.000 0.967 39 K CA -0.831 55.439 56.287 -0.028 0.000 0.863 39 K CB 1.659 34.160 32.500 0.002 0.000 1.107 39 K HN 0.529 nan 8.250 nan 0.000 0.436 40 S N 2.341 117.964 115.700 -0.129 0.000 2.558 40 S HA -0.047 4.424 4.470 0.001 0.000 0.293 40 S C 0.037 174.430 174.600 -0.346 0.000 1.292 40 S CA 0.130 58.109 58.200 -0.368 0.000 1.063 40 S CB -0.156 62.712 63.200 -0.553 0.000 0.831 40 S HN 0.782 nan 8.310 nan 0.000 0.499 41 H N -0.545 118.529 119.070 0.007 0.000 2.899 41 H HA -0.131 4.426 4.556 0.002 0.000 0.282 41 H C -0.153 175.175 175.328 0.000 0.000 1.198 41 H CA 1.273 57.322 56.048 0.002 0.000 1.140 41 H CB -1.948 27.818 29.762 0.006 0.000 1.317 41 H HN 0.724 nan 8.280 nan 0.000 0.375 42 E N 0.093 120.320 120.200 0.044 0.000 2.383 42 E HA 0.466 4.816 4.350 0.001 0.000 0.275 42 E C -0.160 176.439 176.600 -0.003 0.000 0.918 42 E CA -0.418 56.000 56.400 0.029 0.000 0.764 42 E CB 1.981 31.699 29.700 0.030 0.000 1.252 42 E HN 0.222 nan 8.360 nan 0.000 0.449 43 S N 0.869 116.567 115.700 -0.003 0.000 2.617 43 S HA 0.450 4.921 4.470 0.001 0.000 0.269 43 S C -2.384 172.209 174.600 -0.012 0.000 1.292 43 S CA -1.206 56.979 58.200 -0.025 0.000 1.010 43 S CB 0.446 63.637 63.200 -0.016 0.000 0.944 43 S HN 0.167 nan 8.310 nan 0.000 0.536 44 P HA 0.266 nan 4.420 nan 0.000 0.269 44 P C -0.635 176.767 177.300 0.170 0.000 1.215 44 P CA -0.258 62.864 63.100 0.037 0.000 0.780 44 P CB 0.373 31.980 31.700 -0.155 0.000 0.898 45 R N 2.563 123.211 120.500 0.247 0.000 2.513 45 R HA 0.415 4.756 4.340 0.001 0.000 0.301 45 R C -1.169 175.194 176.300 0.104 0.000 0.968 45 R CA -1.042 55.154 56.100 0.160 0.000 0.872 45 R CB 0.702 31.021 30.300 0.032 0.000 1.177 45 R HN 0.332 nan 8.270 nan 0.000 0.444 46 L N 5.848 127.032 121.223 -0.065 0.000 2.418 46 L HA 0.155 4.496 4.340 0.001 0.000 0.274 46 L C -0.049 176.661 176.870 -0.268 0.000 1.135 46 L CA 0.580 55.131 54.840 -0.481 0.000 0.870 46 L CB 0.780 42.582 42.059 -0.428 0.000 1.154 46 L HN 0.850 nan 8.230 nan 0.000 0.462 47 L N 5.390 126.458 121.223 -0.258 0.000 2.362 47 L HA 0.310 4.651 4.340 0.001 0.000 0.204 47 L C -0.010 176.809 176.870 -0.085 0.000 1.060 47 L CA 0.092 54.811 54.840 -0.201 0.000 0.827 47 L CB 0.113 42.005 42.059 -0.278 0.000 1.027 47 L HN 0.439 nan 8.230 nan 0.000 0.474 48 I N 0.859 121.424 120.570 -0.009 0.000 2.656 48 I HA 0.254 4.425 4.170 0.001 0.000 0.292 48 I C -0.770 175.394 176.117 0.079 0.000 1.144 48 I CA -0.470 60.883 61.300 0.087 0.000 1.038 48 I CB 2.097 40.228 38.000 0.217 0.000 1.244 48 I HN 0.147 nan 8.210 nan 0.000 0.420 49 K N 4.193 124.643 120.400 0.084 0.000 2.267 49 K HA 0.551 4.872 4.320 0.001 0.000 0.246 49 K C -1.135 175.581 176.600 0.193 0.000 0.954 49 K CA -0.603 55.742 56.287 0.097 0.000 0.824 49 K CB 1.487 33.956 32.500 -0.052 0.000 1.167 49 K HN 0.340 nan 8.250 nan 0.000 0.431 50 Y N 1.067 121.521 120.300 0.255 0.000 3.037 50 Y HA -0.332 4.219 4.550 0.001 0.000 0.204 50 Y C 1.080 177.016 175.900 0.060 0.000 1.275 50 Y CA 1.063 59.199 58.100 0.061 0.000 1.066 50 Y CB -2.433 36.090 38.460 0.104 0.000 1.305 50 Y HN 1.073 nan 8.280 nan 0.000 0.499 51 A N -1.459 121.430 122.820 0.116 0.000 2.617 51 A HA -0.394 3.927 4.320 0.001 0.000 0.236 51 A C 1.724 179.485 177.584 0.295 0.000 0.514 51 A CA 2.993 55.186 52.037 0.260 0.000 1.126 51 A CB -2.016 17.217 19.000 0.388 0.000 1.393 51 A HN 1.735 nan 8.150 nan 0.000 0.693 52 S N -1.673 114.164 115.700 0.229 0.000 2.820 52 S HA 0.357 4.828 4.470 0.001 0.000 0.265 52 S C 0.088 174.773 174.600 0.143 0.000 1.043 52 S CA 0.464 58.769 58.200 0.175 0.000 1.245 52 S CB 0.028 63.314 63.200 0.142 0.000 1.187 52 S HN 0.730 nan 8.310 nan 0.000 0.673 53 Q N 2.362 122.261 119.800 0.165 0.000 2.296 53 Q HA 0.460 4.801 4.340 0.001 0.000 0.262 53 Q C -0.484 175.581 176.000 0.108 0.000 0.981 53 Q CA -0.090 55.796 55.803 0.138 0.000 0.905 53 Q CB 0.977 29.823 28.738 0.180 0.000 1.186 53 Q HN 0.310 nan 8.270 nan 0.000 0.399 54 S N 2.407 118.156 115.700 0.083 0.000 2.585 54 S HA 0.288 4.759 4.470 0.001 0.000 0.273 54 S C 0.099 174.729 174.600 0.051 0.000 1.339 54 S CA -0.347 57.892 58.200 0.065 0.000 1.028 54 S CB 0.513 63.747 63.200 0.057 0.000 0.906 54 S HN 0.381 nan 8.310 nan 0.000 0.528 55 I N 1.922 122.512 120.570 0.034 0.000 2.406 55 I HA 0.247 4.418 4.170 0.001 0.000 0.290 55 I C 0.590 176.718 176.117 0.019 0.000 0.999 55 I CA -0.435 60.874 61.300 0.015 0.000 1.124 55 I CB 1.494 39.483 38.000 -0.019 0.000 1.289 55 I HN 0.560 nan 8.210 nan 0.000 0.441 56 S N 4.057 119.768 115.700 0.019 0.000 2.546 56 S HA 0.335 4.806 4.470 0.001 0.000 0.290 56 S C 1.169 175.780 174.600 0.018 0.000 1.290 56 S CA 1.053 59.266 58.200 0.021 0.000 1.069 56 S CB 0.128 63.339 63.200 0.019 0.000 0.846 56 S HN 1.142 nan 8.310 nan 0.000 0.495 57 G N 3.860 112.675 108.800 0.024 0.000 2.176 57 G HA2 -0.180 3.781 3.960 0.001 0.000 0.232 57 G HA3 -0.180 3.781 3.960 0.001 0.000 0.232 57 G C 0.029 174.948 174.900 0.033 0.000 0.986 57 G CA 0.060 45.175 45.100 0.025 0.000 0.643 57 G HN 0.640 nan 8.290 nan 0.000 0.522 58 I N 1.671 122.264 120.570 0.039 0.000 2.428 58 I HA 0.392 4.563 4.170 0.001 0.000 0.296 58 I C -1.724 174.471 176.117 0.130 0.000 0.985 58 I CA -2.923 58.413 61.300 0.061 0.000 1.260 58 I CB 0.731 38.742 38.000 0.017 0.000 1.389 58 I HN -0.153 nan 8.210 nan 0.000 0.484 59 P HA 0.122 nan 4.420 nan 0.000 0.266 59 P C 0.687 178.097 177.300 0.183 0.000 1.195 59 P CA 0.113 63.327 63.100 0.191 0.000 0.768 59 P CB 0.562 32.395 31.700 0.221 0.000 0.838 60 S N 2.036 117.781 115.700 0.075 0.000 2.469 60 S HA -0.155 4.316 4.470 0.001 0.000 0.238 60 S C 1.557 176.154 174.600 -0.004 0.000 0.998 60 S CA 0.865 59.092 58.200 0.044 0.000 0.957 60 S CB -0.466 62.743 63.200 0.015 0.000 0.764 60 S HN 0.572 nan 8.310 nan 0.000 0.514 61 R N 0.252 120.698 120.500 -0.090 0.000 2.285 61 R HA 0.031 4.371 4.340 0.001 0.000 0.213 61 R C -0.412 175.693 176.300 -0.326 0.000 1.068 61 R CA 0.620 56.577 56.100 -0.239 0.000 1.004 61 R CB -0.508 29.578 30.300 -0.356 0.000 0.873 61 R HN 0.233 nan 8.270 nan 0.000 0.467 62 F N 2.066 121.977 119.950 -0.065 0.000 2.411 62 F HA 0.293 4.821 4.527 0.001 0.000 0.350 62 F C 0.407 176.159 175.800 -0.080 0.000 1.114 62 F CA -0.344 57.604 58.000 -0.088 0.000 1.135 62 F CB 1.621 40.589 39.000 -0.053 0.000 1.120 62 F HN 0.067 nan 8.300 nan 0.000 0.495 63 S N 1.482 117.216 115.700 0.057 0.000 2.546 63 S HA 0.919 5.390 4.470 0.001 0.000 0.274 63 S C -0.670 173.909 174.600 -0.034 0.000 1.121 63 S CA -0.850 57.362 58.200 0.019 0.000 0.887 63 S CB 1.748 64.943 63.200 -0.008 0.000 1.094 63 S HN 0.895 nan 8.310 nan 0.000 0.474 64 G N 0.436 109.247 108.800 0.019 0.000 2.481 64 G HA2 0.772 4.733 3.960 0.001 0.000 0.315 64 G HA3 0.772 4.733 3.960 0.001 0.000 0.315 64 G C -0.712 174.258 174.900 0.116 0.000 1.231 64 G CA -0.522 44.606 45.100 0.046 0.000 0.968 64 G HN 1.596 nan 8.290 nan 0.000 0.482 65 S N -0.977 114.820 115.700 0.162 0.000 2.625 65 S HA 0.952 5.423 4.470 0.001 0.000 0.271 65 S C -0.055 174.645 174.600 0.168 0.000 1.161 65 S CA 0.031 58.313 58.200 0.136 0.000 0.820 65 S CB 1.630 64.862 63.200 0.054 0.000 1.137 65 S HN 2.665 nan 8.310 nan 0.000 0.470 66 G N -0.035 108.788 108.800 0.037 0.000 2.479 66 G HA2 0.456 4.417 3.960 0.001 0.000 0.686 66 G HA3 0.456 4.417 3.960 0.001 0.000 0.686 66 G C -0.535 174.181 174.900 -0.306 0.000 1.295 66 G CA 0.134 45.113 45.100 -0.202 0.000 0.922 66 G HN 2.469 nan 8.290 nan 0.000 0.582 67 S N -1.296 113.980 115.700 -0.707 0.000 2.595 67 S HA 0.931 5.402 4.470 0.001 0.000 0.270 67 S C 1.141 175.460 174.600 -0.467 0.000 1.145 67 S CA 0.709 58.671 58.200 -0.396 0.000 0.825 67 S CB 1.212 64.358 63.200 -0.089 0.000 1.107 67 S HN 3.147 nan 8.310 nan 0.000 0.461 68 G N 1.577 110.344 108.800 -0.055 0.000 3.274 68 G HA2 -0.350 3.610 3.960 0.001 0.000 0.313 68 G HA3 -0.350 3.610 3.960 0.001 0.000 0.313 68 G C 0.938 175.895 174.900 0.096 0.000 1.295 68 G CA 1.657 46.761 45.100 0.008 0.000 1.004 68 G HN 2.307 nan 8.290 nan 0.000 0.614 69 T N -2.434 112.097 114.554 -0.038 0.000 2.975 69 T HA 0.448 4.798 4.350 0.001 0.000 0.261 69 T C -0.066 174.659 174.700 0.041 0.000 0.984 69 T CA 1.090 63.249 62.100 0.099 0.000 0.911 69 T CB 0.737 69.637 68.868 0.055 0.000 1.127 69 T HN 0.418 nan 8.240 nan 0.000 0.514 70 D N 1.146 121.365 120.400 -0.301 0.000 2.408 70 D HA 0.633 5.274 4.640 0.001 0.000 0.243 70 D C -1.241 174.737 176.300 -0.537 0.000 1.075 70 D CA -0.347 53.518 54.000 -0.225 0.000 0.832 70 D CB 1.129 41.845 40.800 -0.140 0.000 1.162 70 D HN 0.236 nan 8.370 nan 0.000 0.515 71 F N 0.165 120.186 119.950 0.119 0.000 2.588 71 F HA 0.609 5.137 4.527 0.001 0.000 0.314 71 F C 0.422 176.410 175.800 0.313 0.000 1.069 71 F CA -0.658 57.468 58.000 0.209 0.000 0.931 71 F CB 2.339 41.472 39.000 0.222 0.000 1.260 71 F HN -0.084 nan 8.300 nan 0.000 0.465 72 T N 2.564 117.393 114.554 0.458 0.000 2.933 72 T HA 0.558 4.908 4.350 0.001 0.000 0.305 72 T C -1.819 172.828 174.700 -0.089 0.000 1.092 72 T CA -0.500 61.725 62.100 0.210 0.000 1.008 72 T CB 2.017 70.921 68.868 0.059 0.000 1.102 72 T HN 0.483 nan 8.240 nan 0.000 0.469 73 L N 2.467 123.328 121.223 -0.602 0.000 2.313 73 L HA 0.774 5.115 4.340 0.001 0.000 0.283 73 L C -0.586 175.997 176.870 -0.479 0.000 1.013 73 L CA 0.095 54.376 54.840 -0.932 0.000 0.816 73 L CB 1.489 42.449 42.059 -1.832 0.000 1.236 73 L HN 0.609 nan 8.230 nan 0.000 0.419 74 S N 5.697 121.217 115.700 -0.300 0.000 2.501 74 S HA 0.714 5.185 4.470 0.001 0.000 0.301 74 S C -0.524 173.936 174.600 -0.233 0.000 1.096 74 S CA -0.438 57.626 58.200 -0.226 0.000 1.063 74 S CB 1.323 64.431 63.200 -0.152 0.000 1.042 74 S HN 0.519 nan 8.310 nan 0.000 0.494 75 I N 2.701 123.100 120.570 -0.284 0.000 2.439 75 I HA 0.318 4.489 4.170 0.001 0.000 0.283 75 I C -0.153 175.775 176.117 -0.315 0.000 1.023 75 I CA -0.359 60.693 61.300 -0.414 0.000 1.100 75 I CB 1.391 39.093 38.000 -0.497 0.000 1.238 75 I HN 0.579 nan 8.210 nan 0.000 0.445 76 N N 4.470 122.995 118.700 -0.292 0.000 2.415 76 N HA 0.119 4.860 4.740 0.001 0.000 0.246 76 N C -0.151 175.234 175.510 -0.208 0.000 1.078 76 N CA 0.175 53.102 53.050 -0.204 0.000 0.942 76 N CB 0.499 38.894 38.487 -0.154 0.000 1.140 76 N HN 0.670 nan 8.380 nan 0.000 0.501 77 S N 2.278 117.873 115.700 -0.175 0.000 3.823 77 S HA -0.145 4.326 4.470 0.001 0.000 0.560 77 S C -0.277 174.203 174.600 -0.199 0.000 0.724 77 S CA -0.380 57.729 58.200 -0.152 0.000 1.394 77 S CB -1.189 61.938 63.200 -0.122 0.000 0.856 77 S HN 0.409 nan 8.310 nan 0.000 0.768 78 V N 4.784 124.572 119.914 -0.210 0.000 2.694 78 V HA 0.157 4.278 4.120 0.001 0.000 0.306 78 V C 0.941 176.885 176.094 -0.249 0.000 1.054 78 V CA 0.480 62.617 62.300 -0.273 0.000 1.161 78 V CB 0.690 32.357 31.823 -0.260 0.000 0.916 78 V HN 0.645 nan 8.190 nan 0.000 0.490 79 E N 2.276 122.299 120.200 -0.295 0.000 2.249 79 E HA 0.295 4.645 4.350 0.001 0.000 0.263 79 E C 1.216 177.614 176.600 -0.337 0.000 0.950 79 E CA 0.149 56.420 56.400 -0.215 0.000 0.827 79 E CB 1.573 31.193 29.700 -0.134 0.000 1.220 79 E HN 0.827 nan 8.360 nan 0.000 0.411 80 T N -1.801 112.670 114.554 -0.138 0.000 2.803 80 T HA -0.226 4.124 4.350 0.001 0.000 0.269 80 T C 1.246 175.928 174.700 -0.031 0.000 1.052 80 T CA 1.724 63.822 62.100 -0.002 0.000 1.136 80 T CB -0.181 68.795 68.868 0.179 0.000 0.864 80 T HN 0.636 nan 8.240 nan 0.000 0.467 81 E N 1.128 121.307 120.200 -0.034 0.000 2.478 81 E HA -0.105 4.246 4.350 0.001 0.000 0.198 81 E C 0.880 177.493 176.600 0.022 0.000 1.046 81 E CA 0.858 57.274 56.400 0.027 0.000 0.870 81 E CB -0.228 29.498 29.700 0.044 0.000 0.818 81 E HN 0.456 nan 8.360 nan 0.000 0.527 82 D N 0.343 120.672 120.400 -0.119 0.000 2.350 82 D HA 0.040 4.681 4.640 0.001 0.000 0.213 82 D C -0.310 176.022 176.300 0.053 0.000 1.031 82 D CA 0.135 54.145 54.000 0.017 0.000 0.861 82 D CB -0.070 40.683 40.800 -0.078 0.000 0.926 82 D HN 0.114 nan 8.370 nan 0.000 0.520 83 F N 1.189 121.241 119.950 0.170 0.000 2.538 83 F HA 0.444 4.971 4.527 0.001 0.000 0.371 83 F C 1.576 177.442 175.800 0.109 0.000 1.087 83 F CA 0.249 58.336 58.000 0.146 0.000 1.250 83 F CB 0.764 39.813 39.000 0.083 0.000 1.110 83 F HN -0.046 nan 8.300 nan 0.000 0.570 84 G N 2.641 111.624 108.800 0.304 0.000 2.351 84 G HA2 0.252 4.213 3.960 0.001 0.000 0.279 84 G HA3 0.252 4.213 3.960 0.001 0.000 0.279 84 G C -1.538 173.380 174.900 0.030 0.000 1.297 84 G CA -1.179 43.979 45.100 0.096 0.000 0.886 84 G HN 0.215 nan 8.290 nan 0.000 0.493 85 M N 0.047 119.570 119.600 -0.129 0.000 2.367 85 M HA 0.603 5.084 4.480 0.001 0.000 0.339 85 M C -1.292 174.722 176.300 -0.477 0.000 1.177 85 M CA -0.479 54.689 55.300 -0.220 0.000 1.068 85 M CB 0.988 33.471 32.600 -0.196 0.000 1.602 85 M HN 0.499 nan 8.290 nan 0.000 0.457 86 Y N 1.671 121.812 120.300 -0.265 0.000 2.361 86 Y HA 0.565 5.116 4.550 0.001 0.000 0.337 86 Y C -0.975 174.818 175.900 -0.179 0.000 0.965 86 Y CA -0.468 57.608 58.100 -0.040 0.000 1.091 86 Y CB 1.543 40.062 38.460 0.099 0.000 1.182 86 Y HN 0.452 nan 8.280 nan 0.000 0.450 87 F N 2.149 122.341 119.950 0.403 0.000 2.551 87 F HA 0.646 5.174 4.527 0.001 0.000 0.316 87 F C -0.079 175.870 175.800 0.249 0.000 1.089 87 F CA -1.216 56.967 58.000 0.305 0.000 0.915 87 F CB 1.337 40.460 39.000 0.205 0.000 1.186 87 F HN 0.523 nan 8.300 nan 0.000 0.456 88 c N 1.342 120.009 118.600 0.112 0.000 2.397 88 c HA 0.840 5.411 4.570 0.001 0.000 0.343 88 c C -0.670 173.335 174.090 -0.142 0.000 1.188 88 c CA -0.627 55.434 56.329 -0.446 0.000 1.992 88 c CB 1.428 43.293 42.510 -1.075 0.000 2.358 88 c HN 0.877 nan 8.230 nan 0.000 0.518 89 Q N 1.474 121.092 119.800 -0.303 0.000 2.315 89 Q HA 0.475 4.816 4.340 0.001 0.000 0.273 89 Q C -1.554 174.173 176.000 -0.455 0.000 1.053 89 Q CA -0.049 55.506 55.803 -0.414 0.000 0.817 89 Q CB 2.348 30.771 28.738 -0.524 0.000 1.326 89 Q HN 0.977 nan 8.270 nan 0.000 0.423 90 Q N 0.657 120.192 119.800 -0.441 0.000 2.274 90 Q HA 0.537 4.878 4.340 0.001 0.000 0.260 90 Q C -0.369 175.413 176.000 -0.363 0.000 0.974 90 Q CA -0.387 55.170 55.803 -0.410 0.000 0.876 90 Q CB 1.867 30.419 28.738 -0.310 0.000 1.297 90 Q HN 0.533 nan 8.270 nan 0.000 0.446 91 S N 0.594 116.099 115.700 -0.325 0.000 2.749 91 S HA 0.139 4.610 4.470 0.001 0.000 0.246 91 S C 0.585 175.186 174.600 0.003 0.000 1.023 91 S CA -0.064 57.887 58.200 -0.415 0.000 1.012 91 S CB -0.219 62.712 63.200 -0.449 0.000 0.942 91 S HN 0.696 nan 8.310 nan 0.000 0.531 92 N N 2.051 120.761 118.700 0.016 0.000 2.142 92 N HA 0.039 4.780 4.740 0.001 0.000 0.186 92 N C -0.134 175.466 175.510 0.151 0.000 1.023 92 N CA 1.112 54.212 53.050 0.083 0.000 0.852 92 N CB 0.209 38.716 38.487 0.034 0.000 0.998 92 N HN 0.383 nan 8.380 nan 0.000 0.424 93 S N -1.488 114.315 115.700 0.172 0.000 2.549 93 S HA 0.231 4.702 4.470 0.001 0.000 0.280 93 S C -1.785 172.965 174.600 0.250 0.000 1.109 93 S CA -0.816 57.499 58.200 0.191 0.000 0.905 93 S CB 1.348 64.604 63.200 0.094 0.000 1.081 93 S HN 0.244 nan 8.310 nan 0.000 0.477 94 W N 5.226 126.555 121.300 0.047 0.000 2.365 94 W HA 0.393 5.054 4.660 0.002 0.000 0.316 94 W C -2.436 174.058 176.519 -0.040 0.000 1.164 94 W CA -1.726 55.582 57.345 -0.062 0.000 1.204 94 W CB 0.714 30.090 29.460 -0.141 0.000 1.213 94 W HN 0.469 nan 8.180 nan 0.000 0.539 95 P HA 0.112 nan 4.420 nan 0.000 0.279 95 P C -1.064 175.754 177.300 -0.804 0.000 1.239 95 P CA 0.000 62.047 63.100 -1.755 0.000 0.789 95 P CB 0.921 31.845 31.700 -1.294 0.000 0.933 96 Y N 0.984 120.755 120.300 -0.881 0.000 2.597 96 Y HA 0.259 4.810 4.550 0.001 0.000 0.336 96 Y C 1.577 177.201 175.900 -0.459 0.000 1.216 96 Y CA -0.194 57.651 58.100 -0.425 0.000 1.463 96 Y CB -0.105 38.203 38.460 -0.254 0.000 1.303 96 Y HN 0.391 nan 8.280 nan 0.000 0.576 97 T N -0.147 114.260 114.554 -0.244 0.000 2.906 97 T HA 0.772 5.123 4.350 0.001 0.000 0.295 97 T C -1.050 173.448 174.700 -0.337 0.000 1.061 97 T CA -0.925 61.039 62.100 -0.227 0.000 1.000 97 T CB 1.482 70.268 68.868 -0.137 0.000 1.103 97 T HN 0.193 nan 8.240 nan 0.000 0.486 98 F N 0.192 120.089 119.950 -0.088 0.000 2.507 98 F HA 0.704 5.232 4.527 0.001 0.000 0.327 98 F C 1.195 176.987 175.800 -0.013 0.000 1.068 98 F CA -0.531 57.429 58.000 -0.068 0.000 0.965 98 F CB 1.787 40.718 39.000 -0.116 0.000 1.192 98 F HN 1.012 nan 8.300 nan 0.000 0.476 99 G N 0.079 109.025 108.800 0.244 0.000 2.599 99 G HA2 0.383 4.343 3.960 0.001 0.000 0.264 99 G HA3 0.383 4.343 3.960 0.001 0.000 0.264 99 G C 0.954 176.027 174.900 0.290 0.000 1.200 99 G CA -0.276 44.933 45.100 0.181 0.000 0.896 99 G HN 0.929 nan 8.290 nan 0.000 0.536 100 G N -1.269 107.654 108.800 0.204 0.000 2.598 100 G HA2 0.449 4.410 3.960 0.001 0.000 0.215 100 G HA3 0.449 4.410 3.960 0.001 0.000 0.215 100 G C 1.024 176.063 174.900 0.232 0.000 1.131 100 G CA 0.990 46.217 45.100 0.211 0.000 0.785 100 G HN 1.986 nan 8.290 nan 0.000 0.539 101 G N -1.943 106.937 108.800 0.133 0.000 2.692 101 G HA2 0.129 4.090 3.960 0.001 0.000 0.686 101 G HA3 0.129 4.090 3.960 0.001 0.000 0.686 101 G C -0.570 174.245 174.900 -0.143 0.000 1.243 101 G CA -0.344 44.581 45.100 -0.291 0.000 0.782 101 G HN 0.607 nan 8.290 nan 0.000 0.625 102 T N 1.707 116.173 114.554 -0.147 0.000 2.841 102 T HA 0.543 4.894 4.350 0.001 0.000 0.285 102 T C 0.139 174.849 174.700 0.017 0.000 0.991 102 T CA -0.589 61.510 62.100 -0.001 0.000 0.966 102 T CB 1.651 70.570 68.868 0.085 0.000 0.962 102 T HN 0.705 nan 8.240 nan 0.000 0.438 103 K N 3.418 123.835 120.400 0.029 0.000 2.248 103 K HA 0.491 4.812 4.320 0.001 0.000 0.281 103 K C -0.962 175.715 176.600 0.127 0.000 1.054 103 K CA -0.762 55.564 56.287 0.065 0.000 0.903 103 K CB 0.552 33.070 32.500 0.030 0.000 1.077 103 K HN 0.330 nan 8.250 nan 0.000 0.474 104 L N 4.693 126.055 121.223 0.232 0.000 2.265 104 L HA 0.336 4.676 4.340 0.001 0.000 0.289 104 L C -1.038 176.048 176.870 0.360 0.000 1.033 104 L CA 0.319 55.330 54.840 0.284 0.000 0.814 104 L CB 1.037 43.304 42.059 0.347 0.000 1.203 104 L HN 0.695 nan 8.230 nan 0.000 0.423 105 E N 4.188 124.509 120.200 0.202 0.000 2.336 105 E HA 0.401 4.752 4.350 0.001 0.000 0.267 105 E C -0.944 175.414 176.600 -0.403 0.000 0.906 105 E CA -1.049 55.285 56.400 -0.110 0.000 0.781 105 E CB 2.878 32.511 29.700 -0.112 0.000 1.261 105 E HN 0.596 nan 8.360 nan 0.000 0.436 106 I N 1.635 121.554 120.570 -1.085 0.000 2.529 106 I HA 0.109 4.280 4.170 0.001 0.000 0.284 106 I C 0.031 175.977 176.117 -0.286 0.000 1.082 106 I CA 0.124 60.925 61.300 -0.832 0.000 1.406 106 I CB 0.389 37.850 38.000 -0.898 0.000 1.405 106 I HN 0.423 nan 8.210 nan 0.000 0.548 107 K N 0.000 120.335 120.400 -0.109 0.000 2.780 107 K HA 0.000 4.321 4.320 0.001 0.000 0.191 107 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 107 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543