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 3dus_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPSS LAVSAGERVT MScKSSRNQK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTINGVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELK 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 0.000 176.307 176.300 0.012 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.807 40.800 0.013 0.000 0.688 2 I N 1.558 122.135 120.570 0.012 0.000 2.752 2 I HA 0.121 4.291 4.170 0.001 0.000 0.289 2 I C 0.202 176.324 176.117 0.008 0.000 1.197 2 I CA 0.128 61.431 61.300 0.005 0.000 1.432 2 I CB 0.648 38.650 38.000 0.003 0.000 1.359 2 I HN 0.046 nan 8.210 nan 0.000 0.571 3 V N 7.836 127.756 119.914 0.010 0.000 2.531 3 V HA 0.355 4.476 4.120 0.001 0.000 0.301 3 V C -0.331 175.777 176.094 0.024 0.000 1.034 3 V CA -0.609 61.704 62.300 0.021 0.000 0.865 3 V CB 1.827 33.665 31.823 0.025 0.000 0.995 3 V HN 0.357 nan 8.190 nan 0.000 0.424 4 L N 4.799 126.038 121.223 0.028 0.000 2.298 4 L HA 0.561 4.902 4.340 0.001 0.000 0.284 4 L C 0.564 177.467 176.870 0.056 0.000 1.013 4 L CA -0.015 54.844 54.840 0.031 0.000 0.824 4 L CB 1.836 43.890 42.059 -0.009 0.000 1.221 4 L HN 0.814 nan 8.230 nan 0.000 0.418 5 T N 0.286 114.880 114.554 0.067 0.000 2.744 5 T HA 0.592 4.942 4.350 0.001 0.000 0.291 5 T C -0.164 174.596 174.700 0.101 0.000 0.957 5 T CA -0.841 61.306 62.100 0.078 0.000 1.002 5 T CB 0.750 69.659 68.868 0.068 0.000 0.919 5 T HN 0.523 nan 8.240 nan 0.000 0.468 6 Q N 1.982 121.848 119.800 0.111 0.000 2.245 6 Q HA 0.630 4.970 4.340 0.001 0.000 0.256 6 Q C -0.602 175.473 176.000 0.124 0.000 0.942 6 Q CA -0.899 54.991 55.803 0.145 0.000 0.896 6 Q CB 2.021 30.858 28.738 0.165 0.000 1.272 6 Q HN 0.770 nan 8.270 nan 0.000 0.442 7 S N 2.073 117.854 115.700 0.135 0.000 2.548 7 S HA 0.644 5.114 4.470 0.001 0.000 0.276 7 S C -2.721 171.934 174.600 0.093 0.000 1.129 7 S CA -1.450 56.809 58.200 0.098 0.000 0.931 7 S CB 1.371 64.619 63.200 0.081 0.000 1.068 7 S HN 0.275 nan 8.310 nan 0.000 0.480 8 P HA 0.424 nan 4.420 nan 0.000 0.279 8 P C 0.415 177.753 177.300 0.064 0.000 1.276 8 P CA -0.549 62.586 63.100 0.059 0.000 0.801 8 P CB 0.516 32.242 31.700 0.042 0.000 1.127 9 S N -1.427 114.305 115.700 0.053 0.000 2.382 9 S HA -0.027 4.443 4.470 0.001 0.000 0.228 9 S C 0.942 175.567 174.600 0.042 0.000 1.027 9 S CA 1.232 59.460 58.200 0.048 0.000 0.991 9 S CB -0.302 62.922 63.200 0.040 0.000 0.823 9 S HN 0.619 nan 8.310 nan 0.000 0.469 10 S N -0.104 115.620 115.700 0.040 0.000 2.533 10 S HA 0.683 5.153 4.470 0.001 0.000 0.271 10 S C -1.277 173.345 174.600 0.036 0.000 1.143 10 S CA -1.041 57.182 58.200 0.039 0.000 0.891 10 S CB 1.011 64.229 63.200 0.030 0.000 1.105 10 S HN 0.400 nan 8.310 nan 0.000 0.468 11 L N 1.725 122.972 121.223 0.039 0.000 2.409 11 L HA 1.111 5.451 4.340 0.001 0.000 0.255 11 L C -0.970 175.917 176.870 0.028 0.000 1.027 11 L CA -1.139 53.718 54.840 0.029 0.000 0.834 11 L CB 1.620 43.692 42.059 0.022 0.000 1.426 11 L HN 0.782 nan 8.230 nan 0.000 0.411 12 A N 1.446 124.277 122.820 0.018 0.000 2.414 12 A HA 0.932 5.252 4.320 0.001 0.000 0.306 12 A C -0.819 176.769 177.584 0.007 0.000 1.054 12 A CA -0.254 51.793 52.037 0.016 0.000 0.724 12 A CB 1.942 20.951 19.000 0.015 0.000 1.267 12 A HN 1.542 nan 8.150 nan 0.000 0.418 13 V N -1.000 118.917 119.914 0.005 0.000 3.178 13 V HA 0.761 4.881 4.120 0.001 0.000 0.302 13 V C 0.020 176.111 176.094 -0.004 0.000 1.262 13 V CA -0.764 61.533 62.300 -0.005 0.000 1.030 13 V CB 1.070 32.883 31.823 -0.017 0.000 1.074 13 V HN 0.931 nan 8.190 nan 0.000 0.438 14 S N 0.933 116.627 115.700 -0.009 0.000 2.626 14 S HA 0.731 5.202 4.470 0.001 0.000 0.257 14 S C 0.500 175.092 174.600 -0.013 0.000 1.288 14 S CA 0.087 58.282 58.200 -0.009 0.000 0.980 14 S CB 0.952 64.146 63.200 -0.010 0.000 0.975 14 S HN 1.701 nan 8.310 nan 0.000 0.577 15 A N -0.326 122.487 122.820 -0.012 0.000 2.363 15 A HA 0.598 4.919 4.320 0.001 0.000 0.270 15 A C 1.315 178.884 177.584 -0.025 0.000 1.121 15 A CA 0.110 52.138 52.037 -0.016 0.000 0.800 15 A CB -0.666 18.329 19.000 -0.009 0.000 1.052 15 A HN 1.618 nan 8.150 nan 0.000 0.493 16 G N 1.620 110.397 108.800 -0.038 0.000 2.313 16 G HA2 -0.201 3.760 3.960 0.001 0.000 0.215 16 G HA3 -0.201 3.760 3.960 0.001 0.000 0.215 16 G C 0.301 175.169 174.900 -0.053 0.000 1.023 16 G CA 0.651 45.725 45.100 -0.043 0.000 0.626 16 G HN 1.203 nan 8.290 nan 0.000 0.503 17 E N 1.116 121.286 120.200 -0.050 0.000 3.196 17 E HA 0.699 5.050 4.350 0.001 0.000 0.268 17 E C 0.629 177.183 176.600 -0.076 0.000 1.430 17 E CA -0.577 55.790 56.400 -0.055 0.000 1.176 17 E CB 0.354 30.028 29.700 -0.043 0.000 1.228 17 E HN 0.556 nan 8.360 nan 0.000 0.730 18 R N -0.591 119.864 120.500 -0.076 0.000 2.803 18 R HA 0.624 4.965 4.340 0.001 0.000 0.276 18 R C -1.294 174.949 176.300 -0.094 0.000 0.978 18 R CA -0.880 55.161 56.100 -0.098 0.000 0.939 18 R CB 1.633 31.879 30.300 -0.089 0.000 1.179 18 R HN 0.542 nan 8.270 nan 0.000 0.472 19 V N -0.810 119.030 119.914 -0.123 0.000 2.841 19 V HA 0.675 4.795 4.120 0.001 0.000 0.310 19 V C -0.856 175.155 176.094 -0.138 0.000 1.090 19 V CA -0.593 61.638 62.300 -0.115 0.000 0.930 19 V CB 2.044 33.798 31.823 -0.115 0.000 1.014 19 V HN 0.757 nan 8.190 nan 0.000 0.425 20 T N 6.232 120.723 114.554 -0.105 0.000 2.893 20 T HA 0.842 5.192 4.350 0.001 0.000 0.291 20 T C -0.428 174.225 174.700 -0.078 0.000 1.028 20 T CA -0.559 61.478 62.100 -0.106 0.000 0.995 20 T CB 1.525 70.353 68.868 -0.067 0.000 1.051 20 T HN 1.168 nan 8.240 nan 0.000 0.470 21 M N -0.048 119.502 119.600 -0.083 0.000 2.421 21 M HA 0.719 5.199 4.480 0.001 0.000 0.287 21 M C -1.204 175.162 176.300 0.111 0.000 1.183 21 M CA -0.828 54.475 55.300 0.005 0.000 0.916 21 M CB 2.154 34.755 32.600 0.000 0.000 1.701 21 M HN 0.336 nan 8.290 nan 0.000 0.470 22 S N 1.149 116.956 115.700 0.178 0.000 2.617 22 S HA 0.660 5.130 4.470 0.001 0.000 0.283 22 S C -1.013 173.793 174.600 0.345 0.000 1.189 22 S CA -0.659 57.684 58.200 0.239 0.000 1.036 22 S CB 1.672 64.963 63.200 0.150 0.000 1.014 22 S HN 0.794 nan 8.310 nan 0.000 0.522 23 c N 3.545 122.365 118.600 0.367 0.000 2.949 23 c HA 0.551 5.122 4.570 0.001 0.000 0.306 23 c C -0.563 173.681 174.090 0.255 0.000 1.045 23 c CA -0.906 55.587 56.329 0.274 0.000 1.414 23 c CB -0.866 41.740 42.510 0.161 0.000 1.854 23 c HN 0.915 nan 8.230 nan 0.000 0.487 24 K N 3.374 123.878 120.400 0.174 0.000 2.258 24 K HA 0.586 4.906 4.320 0.001 0.000 0.284 24 K C -0.160 176.512 176.600 0.121 0.000 1.051 24 K CA 0.374 56.748 56.287 0.144 0.000 0.923 24 K CB 1.062 33.619 32.500 0.095 0.000 1.046 24 K HN 0.583 nan 8.250 nan 0.000 0.474 25 S N 2.741 118.524 115.700 0.138 0.000 2.509 25 S HA 0.256 4.727 4.470 0.001 0.000 0.297 25 S C 0.346 174.976 174.600 0.050 0.000 1.118 25 S CA -0.717 57.537 58.200 0.091 0.000 1.074 25 S CB 1.096 64.371 63.200 0.124 0.000 1.038 25 S HN 0.698 nan 8.310 nan 0.000 0.498 26 S N 3.306 119.020 115.700 0.024 0.000 2.469 26 S HA -0.014 4.456 4.470 0.001 0.000 0.238 26 S C 1.301 175.895 174.600 -0.011 0.000 0.998 26 S CA 1.009 59.214 58.200 0.009 0.000 0.957 26 S CB -0.542 62.662 63.200 0.006 0.000 0.764 26 S HN 0.854 nan 8.310 nan 0.000 0.514 27 R N 1.001 121.527 120.500 0.043 0.000 1.494 27 R HA -0.274 4.067 4.340 0.001 0.000 0.031 27 R C 0.484 176.786 176.300 0.004 0.000 0.955 27 R CA 1.912 58.026 56.100 0.022 0.000 1.936 27 R CB -2.047 28.267 30.300 0.025 0.000 0.238 27 R HN 0.586 nan 8.270 nan 0.000 0.726 28 N N 2.094 120.792 118.700 -0.003 0.000 2.461 28 N HA -0.013 4.727 4.740 0.001 0.000 0.188 28 N C -0.522 174.924 175.510 -0.107 0.000 1.134 28 N CA 0.542 53.549 53.050 -0.072 0.000 0.878 28 N CB 0.193 38.607 38.487 -0.123 0.000 0.972 28 N HN 0.540 nan 8.380 nan 0.000 0.456 29 Q N 0.130 119.907 119.800 -0.039 0.000 2.452 29 Q HA -0.132 4.208 4.340 0.001 0.000 0.318 29 Q C -1.048 174.896 176.000 -0.093 0.000 1.386 29 Q CA 0.789 56.572 55.803 -0.034 0.000 0.872 29 Q CB -0.595 28.118 28.738 -0.041 0.000 1.151 29 Q HN 0.415 nan 8.270 nan 0.000 0.417 30 K N 0.833 121.175 120.400 -0.098 0.000 2.259 30 K HA 0.419 4.739 4.320 0.001 0.000 0.249 30 K C -0.141 176.469 176.600 0.017 0.000 0.942 30 K CA -0.851 55.285 56.287 -0.253 0.000 0.816 30 K CB 1.105 33.166 32.500 -0.732 0.000 1.155 30 K HN 0.078 nan 8.250 nan 0.000 0.428 31 N N 2.273 121.015 118.700 0.070 0.000 2.439 31 N HA 0.138 4.879 4.740 0.001 0.000 0.249 31 N C -0.512 175.122 175.510 0.206 0.000 1.003 31 N CA -0.168 53.045 53.050 0.271 0.000 0.942 31 N CB 0.474 39.221 38.487 0.434 0.000 1.115 31 N HN 0.399 nan 8.380 nan 0.000 0.505 32 Y N 2.197 122.617 120.300 0.201 0.000 3.028 32 Y HA 0.135 4.685 4.550 0.001 0.000 0.381 32 Y C 0.262 176.164 175.900 0.003 0.000 1.139 32 Y CA -0.289 57.920 58.100 0.182 0.000 2.013 32 Y CB -0.016 38.577 38.460 0.220 0.000 2.146 32 Y HN 0.396 nan 8.280 nan 0.000 0.412 33 L N 0.923 122.118 121.223 -0.047 0.000 2.381 33 L HA 0.923 5.263 4.340 0.001 0.000 0.268 33 L C -0.730 176.001 176.870 -0.231 0.000 0.997 33 L CA -0.532 54.110 54.840 -0.329 0.000 0.818 33 L CB 1.491 42.988 42.059 -0.936 0.000 1.310 33 L HN 0.145 nan 8.230 nan 0.000 0.416 34 A N 3.046 125.693 122.820 -0.288 0.000 2.479 34 A HA 0.823 5.143 4.320 0.001 0.000 0.296 34 A C -2.160 175.189 177.584 -0.392 0.000 1.121 34 A CA -0.511 51.382 52.037 -0.240 0.000 0.743 34 A CB 0.944 19.824 19.000 -0.200 0.000 1.323 34 A HN 0.721 nan 8.150 nan 0.000 0.415 35 W N -0.326 120.852 121.300 -0.203 0.000 2.702 35 W HA 0.668 5.329 4.660 0.000 0.000 0.331 35 W C -1.348 175.045 176.519 -0.210 0.000 1.049 35 W CA 0.079 57.393 57.345 -0.052 0.000 1.230 35 W CB 1.654 31.119 29.460 0.009 0.000 1.408 35 W HN 0.593 nan 8.180 nan 0.000 0.492 36 Y N 1.436 122.013 120.300 0.461 0.000 2.446 36 Y HA 0.350 4.900 4.550 0.000 0.000 0.345 36 Y C -0.034 176.058 175.900 0.322 0.000 0.984 36 Y CA -1.285 57.020 58.100 0.341 0.000 1.058 36 Y CB 2.139 40.805 38.460 0.343 0.000 1.220 36 Y HN 0.271 nan 8.280 nan 0.000 0.455 37 Q N 3.071 123.036 119.800 0.275 0.000 2.322 37 Q HA 0.357 4.698 4.340 0.001 0.000 0.265 37 Q C -1.460 174.534 176.000 -0.010 0.000 0.985 37 Q CA -0.800 54.997 55.803 -0.011 0.000 0.849 37 Q CB 1.640 30.358 28.738 -0.034 0.000 1.274 37 Q HN 0.818 nan 8.270 nan 0.000 0.449 38 Q N 4.033 123.769 119.800 -0.107 0.000 2.394 38 Q HA 0.294 4.635 4.340 0.001 0.000 0.261 38 Q C -1.236 174.715 176.000 -0.080 0.000 1.023 38 Q CA -0.434 55.356 55.803 -0.023 0.000 0.720 38 Q CB 1.180 29.981 28.738 0.105 0.000 1.241 38 Q HN 0.508 nan 8.270 nan 0.000 0.483 39 K N 3.161 123.527 120.400 -0.057 0.000 2.319 39 K HA 0.211 4.532 4.320 0.001 0.000 0.265 39 K C -2.375 174.213 176.600 -0.021 0.000 1.000 39 K CA -1.554 54.709 56.287 -0.039 0.000 0.943 39 K CB 0.188 32.681 32.500 -0.012 0.000 0.950 39 K HN 0.379 nan 8.250 nan 0.000 0.485 40 P HA -0.059 nan 4.420 nan 0.000 0.258 40 P C 0.268 177.565 177.300 -0.005 0.000 1.187 40 P CA 0.930 64.026 63.100 -0.006 0.000 0.767 40 P CB 0.232 31.931 31.700 -0.001 0.000 0.770 41 G N 2.117 110.913 108.800 -0.006 0.000 2.147 41 G HA2 -0.233 3.728 3.960 0.001 0.000 0.244 41 G HA3 -0.233 3.728 3.960 0.001 0.000 0.244 41 G C -0.116 174.777 174.900 -0.011 0.000 1.005 41 G CA -0.307 44.788 45.100 -0.009 0.000 0.713 41 G HN 0.563 nan 8.290 nan 0.000 0.515 42 Q N -0.271 119.522 119.800 -0.011 0.000 2.458 42 Q HA 0.652 4.992 4.340 0.001 0.000 0.282 42 Q C 0.285 176.275 176.000 -0.018 0.000 1.106 42 Q CA -0.316 55.480 55.803 -0.011 0.000 0.814 42 Q CB 1.859 30.593 28.738 -0.006 0.000 1.425 42 Q HN 0.613 nan 8.270 nan 0.000 0.437 43 S N 0.422 116.111 115.700 -0.018 0.000 2.580 43 S HA 0.397 4.867 4.470 0.001 0.000 0.274 43 S C -2.342 172.253 174.600 -0.009 0.000 1.329 43 S CA -1.090 57.094 58.200 -0.026 0.000 1.036 43 S CB 0.143 63.329 63.200 -0.023 0.000 0.919 43 S HN 0.262 nan 8.310 nan 0.000 0.515 44 P HA 0.184 nan 4.420 nan 0.000 0.267 44 P C -0.747 176.619 177.300 0.110 0.000 1.200 44 P CA -0.105 63.018 63.100 0.038 0.000 0.772 44 P CB 0.301 31.962 31.700 -0.065 0.000 0.855 45 K N 2.964 123.475 120.400 0.184 0.000 2.507 45 K HA 0.331 4.652 4.320 0.001 0.000 0.252 45 K C -1.009 175.700 176.600 0.181 0.000 0.943 45 K CA -1.012 55.364 56.287 0.148 0.000 0.808 45 K CB 0.950 33.484 32.500 0.056 0.000 1.142 45 K HN 0.230 nan 8.250 nan 0.000 0.426 46 L N 5.210 126.514 121.223 0.136 0.000 2.615 46 L HA -0.002 4.339 4.340 0.001 0.000 0.271 46 L C 0.231 177.034 176.870 -0.111 0.000 1.183 46 L CA 0.372 55.153 54.840 -0.099 0.000 0.933 46 L CB 0.423 42.441 42.059 -0.068 0.000 1.199 46 L HN 0.924 nan 8.230 nan 0.000 0.487 47 L N 6.213 127.335 121.223 -0.168 0.000 2.262 47 L HA 0.449 4.789 4.340 0.001 0.000 0.197 47 L C 0.347 177.166 176.870 -0.085 0.000 1.073 47 L CA 1.032 55.794 54.840 -0.130 0.000 0.800 47 L CB 0.244 42.246 42.059 -0.095 0.000 0.987 47 L HN 0.570 nan 8.230 nan 0.000 0.470 48 I N -1.077 119.469 120.570 -0.039 0.000 2.722 48 I HA 0.266 4.436 4.170 0.001 0.000 0.295 48 I C -1.448 174.657 176.117 -0.019 0.000 1.161 48 I CA -0.971 60.313 61.300 -0.027 0.000 1.032 48 I CB 2.155 40.203 38.000 0.080 0.000 1.244 48 I HN 0.051 nan 8.210 nan 0.000 0.421 49 Y N 1.755 121.976 120.300 -0.132 0.000 2.602 49 Y HA 0.585 5.135 4.550 0.001 0.000 0.342 49 Y C -0.710 175.157 175.900 -0.056 0.000 1.029 49 Y CA -1.614 56.354 58.100 -0.219 0.000 1.080 49 Y CB 0.645 38.827 38.460 -0.464 0.000 1.284 49 Y HN 0.596 nan 8.280 nan 0.000 0.485 50 W N 1.175 122.514 121.300 0.065 0.000 5.538 50 W HA -0.270 4.391 4.660 0.000 0.000 0.377 50 W C 1.131 177.646 176.519 -0.006 0.000 1.406 50 W CA 2.327 59.657 57.345 -0.024 0.000 0.940 50 W CB -2.036 27.416 29.460 -0.013 0.000 2.536 50 W HN 1.589 nan 8.180 nan 0.000 1.504 51 A N -2.431 120.505 122.820 0.192 0.000 2.070 51 A HA -0.394 3.926 4.320 0.001 0.000 0.231 51 A C 1.579 179.320 177.584 0.262 0.000 0.501 51 A CA 3.589 55.776 52.037 0.250 0.000 1.119 51 A CB -1.992 17.266 19.000 0.430 0.000 1.430 51 A HN 1.396 nan 8.150 nan 0.000 0.706 52 S N -2.031 113.765 115.700 0.160 0.000 2.900 52 S HA 0.476 4.946 4.470 0.001 0.000 0.253 52 S C 0.152 174.737 174.600 -0.025 0.000 1.029 52 S CA 0.772 59.025 58.200 0.088 0.000 1.096 52 S CB 0.360 63.621 63.200 0.103 0.000 1.067 52 S HN 0.923 nan 8.310 nan 0.000 0.610 53 T N 3.458 117.910 114.554 -0.171 0.000 2.770 53 T HA 0.401 4.751 4.350 0.001 0.000 0.297 53 T C -0.117 174.254 174.700 -0.547 0.000 0.997 53 T CA -0.486 61.376 62.100 -0.398 0.000 0.949 53 T CB 0.795 69.285 68.868 -0.630 0.000 0.941 53 T HN 0.250 nan 8.240 nan 0.000 0.457 54 R N 2.305 122.650 120.500 -0.259 0.000 2.537 54 R HA 0.168 4.508 4.340 0.001 0.000 0.280 54 R C 0.650 176.880 176.300 -0.117 0.000 1.058 54 R CA -0.429 55.579 56.100 -0.153 0.000 1.057 54 R CB 0.541 30.813 30.300 -0.047 0.000 0.973 54 R HN 0.563 nan 8.270 nan 0.000 0.438 55 E N 1.338 121.533 120.200 -0.008 0.000 2.410 55 E HA 0.003 4.353 4.350 0.001 0.000 0.255 55 E C -0.714 175.919 176.600 0.055 0.000 1.194 55 E CA 0.112 56.587 56.400 0.126 0.000 0.955 55 E CB 0.696 30.449 29.700 0.087 0.000 0.988 55 E HN 0.405 nan 8.360 nan 0.000 0.461 56 S N 1.178 116.911 115.700 0.056 0.000 2.533 56 S HA 0.414 4.885 4.470 0.001 0.000 0.282 56 S C 0.926 175.537 174.600 0.019 0.000 1.304 56 S CA 0.346 58.565 58.200 0.031 0.000 1.063 56 S CB 0.417 63.630 63.200 0.022 0.000 0.881 56 S HN 0.859 nan 8.310 nan 0.000 0.493 57 G N 1.838 110.650 108.800 0.021 0.000 2.234 57 G HA2 -0.253 3.707 3.960 0.001 0.000 0.235 57 G HA3 -0.253 3.707 3.960 0.001 0.000 0.235 57 G C 0.122 175.039 174.900 0.028 0.000 0.997 57 G CA -0.154 44.959 45.100 0.022 0.000 0.623 57 G HN 0.733 nan 8.290 nan 0.000 0.514 58 V N 3.251 123.176 119.914 0.019 0.000 2.521 58 V HA 0.377 4.497 4.120 0.001 0.000 0.286 58 V C -1.127 175.028 176.094 0.101 0.000 1.034 58 V CA -0.863 61.450 62.300 0.023 0.000 1.045 58 V CB 0.881 32.682 31.823 -0.037 0.000 0.974 58 V HN 0.217 nan 8.190 nan 0.000 0.480 59 P HA 0.093 nan 4.420 nan 0.000 0.267 59 P C 0.446 177.864 177.300 0.196 0.000 1.200 59 P CA -0.154 63.063 63.100 0.196 0.000 0.772 59 P CB 0.496 32.343 31.700 0.246 0.000 0.855 60 D N 1.879 122.331 120.400 0.087 0.000 2.310 60 D HA -0.126 4.514 4.640 0.001 0.000 0.212 60 D C 1.705 178.006 176.300 0.003 0.000 0.965 60 D CA 0.791 54.818 54.000 0.046 0.000 0.879 60 D CB -0.006 40.802 40.800 0.014 0.000 0.921 60 D HN 0.535 nan 8.370 nan 0.000 0.510 61 R N 0.112 120.578 120.500 -0.057 0.000 2.237 61 R HA -0.047 4.293 4.340 0.001 0.000 0.219 61 R C 0.429 176.534 176.300 -0.325 0.000 1.080 61 R CA 0.344 56.314 56.100 -0.218 0.000 0.995 61 R CB -0.530 29.577 30.300 -0.322 0.000 0.875 61 R HN -0.001 nan 8.270 nan 0.000 0.462 62 F N 1.689 121.587 119.950 -0.086 0.000 2.410 62 F HA 0.293 4.820 4.527 0.001 0.000 0.348 62 F C 0.130 175.853 175.800 -0.129 0.000 1.106 62 F CA -0.061 57.862 58.000 -0.130 0.000 1.163 62 F CB 1.851 40.789 39.000 -0.104 0.000 1.129 62 F HN -0.178 nan 8.300 nan 0.000 0.516 63 T N 2.233 116.778 114.554 -0.015 0.000 3.011 63 T HA 0.501 4.851 4.350 0.001 0.000 0.303 63 T C -0.088 174.552 174.700 -0.099 0.000 0.997 63 T CA -0.901 61.172 62.100 -0.046 0.000 1.007 63 T CB 1.464 70.300 68.868 -0.054 0.000 1.017 63 T HN 0.814 nan 8.240 nan 0.000 0.443 64 G N 1.909 110.680 108.800 -0.047 0.000 2.348 64 G HA2 0.652 4.613 3.960 0.001 0.000 0.312 64 G HA3 0.652 4.613 3.960 0.001 0.000 0.312 64 G C -0.333 174.632 174.900 0.108 0.000 1.126 64 G CA -0.502 44.606 45.100 0.014 0.000 0.865 64 G HN 0.863 nan 8.290 nan 0.000 0.474 65 S N 0.012 115.818 115.700 0.177 0.000 2.671 65 S HA 0.936 5.406 4.470 0.001 0.000 0.277 65 S C 0.090 174.817 174.600 0.211 0.000 1.165 65 S CA -0.112 58.180 58.200 0.154 0.000 0.822 65 S CB 1.519 64.754 63.200 0.059 0.000 1.150 65 S HN 2.525 nan 8.310 nan 0.000 0.479 66 G N 0.076 108.912 108.800 0.060 0.000 2.746 66 G HA2 0.398 4.359 3.960 0.001 0.000 0.685 66 G HA3 0.398 4.359 3.960 0.001 0.000 0.685 66 G C -0.374 174.316 174.900 -0.349 0.000 1.350 66 G CA 0.005 45.014 45.100 -0.152 0.000 0.837 66 G HN 2.373 nan 8.290 nan 0.000 0.564 67 S N -1.114 114.160 115.700 -0.709 0.000 2.611 67 S HA 0.970 5.441 4.470 0.001 0.000 0.268 67 S C 1.193 175.439 174.600 -0.590 0.000 1.156 67 S CA 0.651 58.481 58.200 -0.616 0.000 0.817 67 S CB 1.319 64.452 63.200 -0.113 0.000 1.122 67 S HN 3.125 nan 8.310 nan 0.000 0.466 68 G N 1.393 110.090 108.800 -0.171 0.000 3.377 68 G HA2 -0.335 3.626 3.960 0.001 0.000 0.304 68 G HA3 -0.335 3.626 3.960 0.001 0.000 0.304 68 G C 0.837 175.752 174.900 0.025 0.000 1.366 68 G CA 1.490 46.559 45.100 -0.052 0.000 1.020 68 G HN 2.276 nan 8.290 nan 0.000 0.621 69 T N -2.411 112.093 114.554 -0.083 0.000 3.043 69 T HA 0.463 4.813 4.350 0.001 0.000 0.272 69 T C -0.221 174.490 174.700 0.018 0.000 0.990 69 T CA 0.954 63.086 62.100 0.053 0.000 0.897 69 T CB 0.752 69.632 68.868 0.020 0.000 1.111 69 T HN 0.445 nan 8.240 nan 0.000 0.529 70 D N 1.270 121.502 120.400 -0.280 0.000 2.469 70 D HA 0.500 5.141 4.640 0.001 0.000 0.251 70 D C -1.321 174.739 176.300 -0.400 0.000 1.173 70 D CA -0.270 53.619 54.000 -0.185 0.000 0.882 70 D CB 1.177 41.900 40.800 -0.128 0.000 1.129 70 D HN 0.237 nan 8.370 nan 0.000 0.549 71 F N 0.429 120.462 119.950 0.139 0.000 2.577 71 F HA 0.563 5.090 4.527 0.001 0.000 0.318 71 F C 0.870 176.854 175.800 0.306 0.000 1.065 71 F CA -0.771 57.364 58.000 0.225 0.000 0.929 71 F CB 2.232 41.398 39.000 0.278 0.000 1.237 71 F HN 0.009 nan 8.300 nan 0.000 0.468 72 T N -0.092 114.734 114.554 0.454 0.000 2.896 72 T HA 0.757 5.108 4.350 0.001 0.000 0.297 72 T C -1.902 172.768 174.700 -0.050 0.000 1.108 72 T CA -0.784 61.463 62.100 0.244 0.000 1.004 72 T CB 1.858 70.775 68.868 0.083 0.000 1.159 72 T HN 0.608 nan 8.240 nan 0.000 0.499 73 L N 1.558 122.507 121.223 -0.456 0.000 2.356 73 L HA 0.737 5.077 4.340 0.001 0.000 0.277 73 L C -0.485 176.127 176.870 -0.430 0.000 0.996 73 L CA 0.032 54.410 54.840 -0.770 0.000 0.822 73 L CB 2.042 43.159 42.059 -1.570 0.000 1.256 73 L HN 0.978 nan 8.230 nan 0.000 0.413 74 T N 6.286 120.654 114.554 -0.311 0.000 2.823 74 T HA 0.608 4.958 4.350 0.001 0.000 0.279 74 T C -0.160 174.376 174.700 -0.274 0.000 0.998 74 T CA -0.107 61.850 62.100 -0.237 0.000 0.994 74 T CB 0.939 69.712 68.868 -0.160 0.000 0.960 74 T HN 0.429 nan 8.240 nan 0.000 0.448 75 I N 3.493 123.883 120.570 -0.301 0.000 2.502 75 I HA 0.279 4.449 4.170 0.001 0.000 0.276 75 I C -0.272 175.665 176.117 -0.301 0.000 1.057 75 I CA -0.804 60.249 61.300 -0.411 0.000 1.163 75 I CB 0.505 38.223 38.000 -0.469 0.000 1.288 75 I HN 0.559 nan 8.210 nan 0.000 0.479 76 N N 5.409 123.951 118.700 -0.264 0.000 2.549 76 N HA 0.367 5.108 4.740 0.001 0.000 0.267 76 N C 0.568 175.973 175.510 -0.174 0.000 1.182 76 N CA 0.082 53.023 53.050 -0.181 0.000 1.019 76 N CB 0.459 38.863 38.487 -0.139 0.000 1.380 76 N HN 0.899 nan 8.380 nan 0.000 0.505 77 G N 0.406 109.112 108.800 -0.157 0.000 3.026 77 G HA2 -0.201 3.760 3.960 0.001 0.000 0.252 77 G HA3 -0.201 3.760 3.960 0.001 0.000 0.252 77 G C -0.193 174.618 174.900 -0.149 0.000 1.070 77 G CA -0.896 44.127 45.100 -0.128 0.000 1.183 77 G HN 0.370 nan 8.290 nan 0.000 0.571 78 V N 2.255 122.086 119.914 -0.138 0.000 2.720 78 V HA 0.120 4.240 4.120 0.001 0.000 0.307 78 V C 0.898 176.948 176.094 -0.073 0.000 1.071 78 V CA 0.452 62.678 62.300 -0.124 0.000 1.199 78 V CB 1.182 32.957 31.823 -0.081 0.000 0.900 78 V HN 0.679 nan 8.190 nan 0.000 0.494 79 Q N 2.601 122.370 119.800 -0.052 0.000 2.257 79 Q HA 0.517 4.858 4.340 0.001 0.000 0.262 79 Q C 1.122 177.139 176.000 0.028 0.000 0.997 79 Q CA -0.098 55.700 55.803 -0.007 0.000 0.873 79 Q CB 1.984 30.727 28.738 0.007 0.000 1.312 79 Q HN 0.777 nan 8.270 nan 0.000 0.450 80 A N 1.839 124.676 122.820 0.028 0.000 1.978 80 A HA -0.222 4.098 4.320 0.001 0.000 0.220 80 A C 1.534 179.152 177.584 0.057 0.000 1.170 80 A CA 1.798 53.857 52.037 0.037 0.000 0.636 80 A CB -0.148 18.868 19.000 0.026 0.000 0.810 80 A HN 0.737 nan 8.150 nan 0.000 0.448 81 E N 0.416 120.658 120.200 0.069 0.000 2.338 81 E HA -0.102 4.248 4.350 0.001 0.000 0.197 81 E C 0.737 177.418 176.600 0.136 0.000 1.007 81 E CA 0.992 57.445 56.400 0.089 0.000 0.849 81 E CB -0.139 29.617 29.700 0.094 0.000 0.774 81 E HN 0.556 nan 8.360 nan 0.000 0.506 82 D N -0.043 120.457 120.400 0.168 0.000 2.363 82 D HA -0.031 4.610 4.640 0.001 0.000 0.226 82 D C 0.326 176.780 176.300 0.257 0.000 1.020 82 D CA 0.100 54.273 54.000 0.288 0.000 0.892 82 D CB -0.086 40.866 40.800 0.253 0.000 0.900 82 D HN 0.197 nan 8.370 nan 0.000 0.531 83 L N 0.984 122.290 121.223 0.139 0.000 2.638 83 L HA 0.237 4.577 4.340 0.001 0.000 0.273 83 L C -0.133 176.757 176.870 0.033 0.000 1.147 83 L CA 0.037 54.933 54.840 0.093 0.000 0.941 83 L CB -0.267 41.826 42.059 0.056 0.000 1.251 83 L HN -0.025 nan 8.230 nan 0.000 0.479 84 A N 3.954 126.763 122.820 -0.018 0.000 2.544 84 A HA 0.575 4.895 4.320 0.001 0.000 0.291 84 A C -1.514 175.887 177.584 -0.305 0.000 1.055 84 A CA -0.590 51.314 52.037 -0.221 0.000 0.651 84 A CB 1.084 19.829 19.000 -0.425 0.000 1.296 84 A HN 0.234 nan 8.150 nan 0.000 0.431 85 V N 1.068 120.789 119.914 -0.321 0.000 2.407 85 V HA 0.437 4.558 4.120 0.001 0.000 0.278 85 V C -1.217 174.589 176.094 -0.480 0.000 1.037 85 V CA -0.043 62.065 62.300 -0.319 0.000 0.900 85 V CB 0.689 32.345 31.823 -0.278 0.000 0.983 85 V HN 0.654 nan 8.190 nan 0.000 0.459 86 Y N 4.489 124.709 120.300 -0.133 0.000 2.342 86 Y HA 0.547 5.098 4.550 0.001 0.000 0.338 86 Y C -0.319 175.621 175.900 0.066 0.000 0.965 86 Y CA -0.540 57.610 58.100 0.084 0.000 1.159 86 Y CB 0.979 39.562 38.460 0.205 0.000 1.157 86 Y HN 0.530 nan 8.280 nan 0.000 0.486 87 Y N 2.229 122.819 120.300 0.484 0.000 2.342 87 Y HA 0.466 5.016 4.550 0.001 0.000 0.334 87 Y C 0.443 176.501 175.900 0.264 0.000 1.067 87 Y CA -1.266 57.060 58.100 0.376 0.000 1.128 87 Y CB 1.046 39.723 38.460 0.362 0.000 1.200 87 Y HN 0.693 nan 8.280 nan 0.000 0.464 88 c N 2.778 121.393 118.600 0.025 0.000 2.370 88 c HA 0.794 5.365 4.570 0.001 0.000 0.354 88 c C -0.501 173.478 174.090 -0.185 0.000 1.218 88 c CA -1.054 54.958 56.329 -0.529 0.000 2.154 88 c CB 0.770 42.720 42.510 -0.933 0.000 2.391 88 c HN 0.927 nan 8.230 nan 0.000 0.540 89 K N 2.588 122.813 120.400 -0.291 0.000 2.535 89 K HA 0.357 4.677 4.320 0.001 0.000 0.250 89 K C -0.991 175.434 176.600 -0.292 0.000 0.948 89 K CA -0.033 56.035 56.287 -0.365 0.000 0.796 89 K CB 1.758 33.880 32.500 -0.631 0.000 1.216 89 K HN 0.987 nan 8.250 nan 0.000 0.432 90 Q N 1.598 121.255 119.800 -0.239 0.000 2.286 90 Q HA 0.235 4.575 4.340 0.001 0.000 0.257 90 Q C -0.103 175.863 176.000 -0.057 0.000 0.941 90 Q CA 0.027 55.762 55.803 -0.114 0.000 0.912 90 Q CB 1.597 30.298 28.738 -0.062 0.000 1.192 90 Q HN 0.502 nan 8.270 nan 0.000 0.410 91 S N 1.579 117.327 115.700 0.079 0.000 2.730 91 S HA 0.059 4.530 4.470 0.001 0.000 0.244 91 S C 0.708 175.400 174.600 0.154 0.000 1.022 91 S CA -0.443 57.829 58.200 0.120 0.000 1.014 91 S CB -0.442 62.865 63.200 0.179 0.000 0.963 91 S HN 0.669 nan 8.310 nan 0.000 0.540 92 Y N 3.166 123.458 120.300 -0.014 0.000 2.081 92 Y HA 0.028 4.579 4.550 0.001 0.000 0.280 92 Y C 0.698 176.453 175.900 -0.241 0.000 1.163 92 Y CA 2.036 59.987 58.100 -0.249 0.000 1.135 92 Y CB -0.132 38.248 38.460 -0.134 0.000 0.970 92 Y HN 0.524 nan 8.280 nan 0.000 0.498 93 N N 0.494 119.189 118.700 -0.008 0.000 2.540 93 N HA 0.324 5.065 4.740 0.001 0.000 0.275 93 N C -0.997 174.498 175.510 -0.025 0.000 1.053 93 N CA 0.000 53.008 53.050 -0.070 0.000 0.876 93 N CB 0.472 38.966 38.487 0.011 0.000 1.284 93 N HN 0.408 nan 8.380 nan 0.000 0.518 94 L N 0.298 121.494 121.223 -0.044 0.000 7.140 94 L HA -0.373 3.968 4.340 0.001 0.000 0.053 94 L C -0.555 176.297 176.870 -0.030 0.000 1.700 94 L CA 0.741 55.565 54.840 -0.027 0.000 1.567 94 L CB -0.790 41.258 42.059 -0.019 0.000 2.821 94 L HN 0.567 nan 8.230 nan 0.000 1.118 95 R N -0.804 119.670 120.500 -0.044 0.000 2.522 95 R HA 0.641 4.981 4.340 0.001 0.000 0.283 95 R C -1.470 174.758 176.300 -0.120 0.000 1.074 95 R CA -0.303 55.732 56.100 -0.109 0.000 0.925 95 R CB 2.174 32.393 30.300 -0.135 0.000 1.205 95 R HN 0.464 nan 8.270 nan 0.000 0.436 96 T N 2.724 117.166 114.554 -0.188 0.000 2.881 96 T HA 0.532 4.883 4.350 0.001 0.000 0.290 96 T C -0.899 173.665 174.700 -0.228 0.000 1.000 96 T CA -0.565 61.463 62.100 -0.119 0.000 0.978 96 T CB 0.801 69.644 68.868 -0.043 0.000 0.997 96 T HN 0.171 nan 8.240 nan 0.000 0.443 97 F N 1.265 121.182 119.950 -0.054 0.000 2.399 97 F HA 0.647 5.174 4.527 0.001 0.000 0.328 97 F C 1.296 177.107 175.800 0.019 0.000 1.084 97 F CA -0.247 57.724 58.000 -0.047 0.000 1.053 97 F CB 1.097 40.014 39.000 -0.138 0.000 1.209 97 F HN 0.714 nan 8.300 nan 0.000 0.502 98 G N 0.208 109.176 108.800 0.280 0.000 2.557 98 G HA2 0.388 4.349 3.960 0.001 0.000 0.292 98 G HA3 0.388 4.349 3.960 0.001 0.000 0.292 98 G C 0.960 176.042 174.900 0.303 0.000 1.237 98 G CA -0.322 44.909 45.100 0.217 0.000 0.978 98 G HN 0.896 nan 8.290 nan 0.000 0.498 99 G N -1.398 107.525 108.800 0.204 0.000 2.598 99 G HA2 0.439 4.399 3.960 0.001 0.000 0.215 99 G HA3 0.439 4.399 3.960 0.001 0.000 0.215 99 G C 1.052 176.048 174.900 0.161 0.000 1.131 99 G CA 1.016 46.227 45.100 0.186 0.000 0.785 99 G HN 1.984 nan 8.290 nan 0.000 0.539 100 G N -1.661 107.201 108.800 0.103 0.000 2.716 100 G HA2 0.041 4.001 3.960 0.001 0.000 0.686 100 G HA3 0.041 4.001 3.960 0.001 0.000 0.686 100 G C -0.455 174.395 174.900 -0.083 0.000 1.337 100 G CA -0.277 44.679 45.100 -0.239 0.000 0.829 100 G HN 0.597 nan 8.290 nan 0.000 0.599 101 T N 1.976 116.514 114.554 -0.026 0.000 2.791 101 T HA 0.476 4.826 4.350 0.001 0.000 0.288 101 T C 0.399 175.148 174.700 0.081 0.000 0.999 101 T CA -0.494 61.652 62.100 0.076 0.000 0.952 101 T CB 1.296 70.264 68.868 0.167 0.000 0.938 101 T HN 0.704 nan 8.240 nan 0.000 0.444 102 K N 4.064 124.488 120.400 0.040 0.000 2.284 102 K HA 0.378 4.698 4.320 0.001 0.000 0.287 102 K C -0.566 176.087 176.600 0.088 0.000 1.081 102 K CA -0.725 55.585 56.287 0.039 0.000 0.910 102 K CB 0.284 32.789 32.500 0.010 0.000 1.088 102 K HN 0.317 nan 8.250 nan 0.000 0.478 103 L N 4.481 125.794 121.223 0.149 0.000 2.276 103 L HA 0.296 4.637 4.340 0.001 0.000 0.286 103 L C -0.877 176.053 176.870 0.099 0.000 1.061 103 L CA 0.297 55.228 54.840 0.152 0.000 0.807 103 L CB 1.124 43.345 42.059 0.270 0.000 1.177 103 L HN 0.650 nan 8.230 nan 0.000 0.429 104 E N 5.937 126.176 120.200 0.065 0.000 2.183 104 E HA 0.448 4.798 4.350 0.001 0.000 0.271 104 E C -1.273 175.350 176.600 0.039 0.000 0.919 104 E CA -0.653 55.774 56.400 0.046 0.000 0.781 104 E CB 2.005 31.724 29.700 0.032 0.000 1.140 104 E HN 0.547 nan 8.360 nan 0.000 0.402 105 L N 3.966 125.210 121.223 0.035 0.000 2.337 105 L HA 0.365 4.705 4.340 0.001 0.000 0.269 105 L C 0.249 177.129 176.870 0.018 0.000 1.018 105 L CA -0.772 54.083 54.840 0.026 0.000 0.876 105 L CB 0.229 42.306 42.059 0.031 0.000 1.236 105 L HN 0.412 nan 8.230 nan 0.000 0.436 106 K N 0.000 120.408 120.400 0.013 0.000 2.780 106 K HA 0.000 4.320 4.320 0.001 0.000 0.191 106 K CA 0.000 56.293 56.287 0.009 0.000 0.838 106 K CB 0.000 32.505 32.500 0.008 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543