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 3dv6_1_A 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 0.000 176.313 176.300 0.021 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 1.992 122.577 120.570 0.024 0.000 2.396 2 I HA 0.279 4.447 4.170 -0.004 0.000 0.289 2 I C 0.113 176.244 176.117 0.024 0.000 1.056 2 I CA -0.600 60.713 61.300 0.022 0.000 1.365 2 I CB 1.219 39.235 38.000 0.026 0.000 1.407 2 I HN 0.026 nan 8.210 nan 0.000 0.509 3 V N 8.150 128.080 119.914 0.027 0.000 2.370 3 V HA 0.341 4.458 4.120 -0.004 0.000 0.283 3 V C 0.026 176.145 176.094 0.043 0.000 1.023 3 V CA -0.532 61.789 62.300 0.035 0.000 0.857 3 V CB 1.525 33.368 31.823 0.034 0.000 0.985 3 V HN 0.450 nan 8.190 nan 0.000 0.443 4 L N 5.291 126.543 121.223 0.049 0.000 2.282 4 L HA 0.607 4.944 4.340 -0.004 0.000 0.288 4 L C 0.478 177.391 176.870 0.071 0.000 1.033 4 L CA -0.146 54.728 54.840 0.057 0.000 0.807 4 L CB 1.791 43.872 42.059 0.038 0.000 1.209 4 L HN 0.762 nan 8.230 nan 0.000 0.423 5 T N -0.055 114.544 114.554 0.075 0.000 2.779 5 T HA 0.550 4.898 4.350 -0.004 0.000 0.280 5 T C -0.408 174.350 174.700 0.096 0.000 0.987 5 T CA -0.890 61.257 62.100 0.079 0.000 0.966 5 T CB 1.381 70.289 68.868 0.066 0.000 0.933 5 T HN 0.527 nan 8.240 nan 0.000 0.442 6 Q N 1.641 121.503 119.800 0.103 0.000 2.274 6 Q HA 0.680 5.017 4.340 -0.004 0.000 0.260 6 Q C -0.822 175.247 176.000 0.114 0.000 0.974 6 Q CA -0.860 55.022 55.803 0.131 0.000 0.876 6 Q CB 2.166 30.991 28.738 0.143 0.000 1.297 6 Q HN 0.757 nan 8.270 nan 0.000 0.446 7 S N 1.918 117.694 115.700 0.127 0.000 2.548 7 S HA 0.606 5.073 4.470 -0.004 0.000 0.276 7 S C -2.621 172.035 174.600 0.092 0.000 1.129 7 S CA -1.383 56.873 58.200 0.093 0.000 0.931 7 S CB 1.356 64.602 63.200 0.077 0.000 1.068 7 S HN 0.361 nan 8.310 nan 0.000 0.480 8 P HA 0.350 nan 4.420 nan 0.000 0.279 8 P C 0.335 177.669 177.300 0.057 0.000 1.282 8 P CA -0.380 62.751 63.100 0.053 0.000 0.788 8 P CB 0.481 32.203 31.700 0.036 0.000 1.139 9 S N -1.349 114.379 115.700 0.046 0.000 2.383 9 S HA -0.010 4.457 4.470 -0.004 0.000 0.227 9 S C 1.064 175.686 174.600 0.037 0.000 1.026 9 S CA 1.148 59.373 58.200 0.042 0.000 0.981 9 S CB -0.276 62.945 63.200 0.035 0.000 0.818 9 S HN 0.706 nan 8.310 nan 0.000 0.472 10 S N -0.270 115.451 115.700 0.036 0.000 2.537 10 S HA 0.689 5.156 4.470 -0.004 0.000 0.271 10 S C -1.538 173.080 174.600 0.030 0.000 1.148 10 S CA -1.023 57.197 58.200 0.034 0.000 0.868 10 S CB 0.956 64.172 63.200 0.028 0.000 1.115 10 S HN 0.393 nan 8.310 nan 0.000 0.461 11 L N 0.947 122.188 121.223 0.030 0.000 2.568 11 L HA 1.077 5.415 4.340 -0.004 0.000 0.257 11 L C -1.193 175.688 176.870 0.018 0.000 1.024 11 L CA -1.203 53.648 54.840 0.018 0.000 0.854 11 L CB 1.449 43.512 42.059 0.008 0.000 1.460 11 L HN 0.854 nan 8.230 nan 0.000 0.409 12 A N 1.478 124.304 122.820 0.009 0.000 2.398 12 A HA 0.893 5.210 4.320 -0.004 0.000 0.301 12 A C -0.787 176.796 177.584 -0.001 0.000 1.041 12 A CA -0.344 51.698 52.037 0.009 0.000 0.711 12 A CB 1.804 20.810 19.000 0.010 0.000 1.240 12 A HN 1.322 nan 8.150 nan 0.000 0.420 13 V N -0.702 119.210 119.914 -0.004 0.000 3.130 13 V HA 0.823 4.940 4.120 -0.004 0.000 0.310 13 V C 0.135 176.223 176.094 -0.011 0.000 1.158 13 V CA -0.831 61.461 62.300 -0.014 0.000 1.029 13 V CB 1.387 33.193 31.823 -0.029 0.000 1.057 13 V HN 0.766 nan 8.190 nan 0.000 0.436 14 S N 0.918 116.608 115.700 -0.015 0.000 2.632 14 S HA 0.739 5.206 4.470 -0.004 0.000 0.271 14 S C 0.483 175.071 174.600 -0.020 0.000 1.260 14 S CA 0.085 58.277 58.200 -0.013 0.000 1.010 14 S CB 1.396 64.588 63.200 -0.014 0.000 0.965 14 S HN 1.532 nan 8.310 nan 0.000 0.534 15 A N 0.746 123.557 122.820 -0.016 0.000 2.540 15 A HA 0.491 4.809 4.320 -0.004 0.000 0.239 15 A C 1.469 179.035 177.584 -0.031 0.000 1.061 15 A CA 0.459 52.483 52.037 -0.021 0.000 0.758 15 A CB -0.999 17.993 19.000 -0.013 0.000 0.991 15 A HN 1.669 nan 8.150 nan 0.000 0.502 16 G N 1.008 109.781 108.800 -0.044 0.000 2.254 16 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.225 16 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.225 16 G C 0.231 175.095 174.900 -0.059 0.000 1.003 16 G CA 0.437 45.508 45.100 -0.049 0.000 0.622 16 G HN 1.332 nan 8.290 nan 0.000 0.507 17 E N 0.429 120.595 120.200 -0.058 0.000 2.322 17 E HA 0.648 4.996 4.350 -0.004 0.000 0.257 17 E C 0.091 176.640 176.600 -0.086 0.000 1.155 17 E CA -0.954 55.409 56.400 -0.062 0.000 0.936 17 E CB 1.195 30.866 29.700 -0.049 0.000 1.130 17 E HN 0.353 nan 8.360 nan 0.000 0.465 18 R N 0.581 121.030 120.500 -0.084 0.000 2.407 18 R HA 0.381 4.718 4.340 -0.004 0.000 0.303 18 R C -0.829 175.409 176.300 -0.103 0.000 0.981 18 R CA -0.622 55.414 56.100 -0.105 0.000 0.905 18 R CB 1.284 31.529 30.300 -0.091 0.000 1.099 18 R HN 0.514 nan 8.270 nan 0.000 0.459 19 V N -0.022 119.811 119.914 -0.135 0.000 2.823 19 V HA 0.689 4.807 4.120 -0.004 0.000 0.312 19 V C -0.579 175.425 176.094 -0.150 0.000 1.072 19 V CA -0.676 61.548 62.300 -0.127 0.000 0.937 19 V CB 2.043 33.786 31.823 -0.133 0.000 1.013 19 V HN 0.735 nan 8.190 nan 0.000 0.430 20 T N 5.425 119.909 114.554 -0.117 0.000 2.900 20 T HA 0.840 5.187 4.350 -0.004 0.000 0.295 20 T C -0.564 174.084 174.700 -0.086 0.000 1.044 20 T CA -0.554 61.477 62.100 -0.116 0.000 0.995 20 T CB 1.536 70.360 68.868 -0.075 0.000 1.072 20 T HN 1.134 nan 8.240 nan 0.000 0.473 21 M N -0.046 119.504 119.600 -0.083 0.000 2.520 21 M HA 0.760 5.238 4.480 -0.004 0.000 0.280 21 M C -1.326 175.054 176.300 0.133 0.000 1.232 21 M CA -0.823 54.485 55.300 0.012 0.000 0.892 21 M CB 2.222 34.825 32.600 0.005 0.000 1.728 21 M HN 0.330 nan 8.290 nan 0.000 0.475 22 S N 1.011 116.838 115.700 0.211 0.000 2.509 22 S HA 0.678 5.145 4.470 -0.004 0.000 0.297 22 S C -1.378 173.435 174.600 0.355 0.000 1.118 22 S CA -0.640 57.723 58.200 0.272 0.000 1.074 22 S CB 1.665 64.960 63.200 0.159 0.000 1.038 22 S HN 0.758 nan 8.310 nan 0.000 0.498 23 c N 4.185 123.021 118.600 0.392 0.000 2.322 23 c HA 0.722 5.289 4.570 -0.004 0.000 0.324 23 c C -0.613 173.622 174.090 0.241 0.000 1.249 23 c CA -0.794 55.684 56.329 0.249 0.000 1.453 23 c CB -0.132 42.409 42.510 0.052 0.000 2.145 23 c HN 0.882 nan 8.230 nan 0.000 0.466 24 K N 3.758 124.253 120.400 0.159 0.000 2.307 24 K HA 0.592 4.909 4.320 -0.004 0.000 0.263 24 K C -0.394 176.274 176.600 0.114 0.000 0.973 24 K CA 0.136 56.497 56.287 0.123 0.000 0.846 24 K CB 1.403 33.950 32.500 0.078 0.000 1.100 24 K HN 0.668 nan 8.250 nan 0.000 0.438 25 S N 2.594 118.370 115.700 0.127 0.000 2.489 25 S HA 0.243 4.711 4.470 -0.004 0.000 0.291 25 S C 0.498 175.126 174.600 0.046 0.000 1.151 25 S CA -0.563 57.700 58.200 0.104 0.000 1.082 25 S CB 1.149 64.456 63.200 0.178 0.000 1.019 25 S HN 0.696 nan 8.310 nan 0.000 0.492 26 S N 3.155 118.873 115.700 0.030 0.000 2.442 26 S HA -0.002 4.465 4.470 -0.004 0.000 0.236 26 S C 1.415 176.009 174.600 -0.010 0.000 1.007 26 S CA 1.202 59.409 58.200 0.011 0.000 0.965 26 S CB -0.429 62.779 63.200 0.013 0.000 0.773 26 S HN 0.863 nan 8.310 nan 0.000 0.504 27 R N -0.116 120.386 120.500 0.004 0.000 1.329 27 R HA -0.194 4.144 4.340 -0.004 0.000 0.061 27 R C 0.407 176.703 176.300 -0.006 0.000 0.944 27 R CA 1.678 57.773 56.100 -0.008 0.000 1.966 27 R CB -1.723 28.563 30.300 -0.024 0.000 0.321 27 R HN 0.632 nan 8.270 nan 0.000 0.719 28 N N 0.547 119.247 118.700 -0.001 0.000 2.177 28 N HA 0.030 4.768 4.740 -0.004 0.000 0.218 28 N C -0.613 174.865 175.510 -0.053 0.000 1.182 28 N CA -0.009 53.017 53.050 -0.040 0.000 0.882 28 N CB 0.873 39.313 38.487 -0.077 0.000 1.052 28 N HN 0.218 nan 8.380 nan 0.000 0.519 29 Q N 0.485 120.284 119.800 -0.001 0.000 2.453 29 Q HA -0.138 4.200 4.340 -0.004 0.000 0.294 29 Q C -0.943 175.055 176.000 -0.003 0.000 1.295 29 Q CA 1.176 56.986 55.803 0.011 0.000 0.853 29 Q CB -1.327 27.408 28.738 -0.005 0.000 1.193 29 Q HN 0.590 nan 8.270 nan 0.000 0.461 30 K N 0.960 121.374 120.400 0.023 0.000 2.203 30 K HA 0.434 4.752 4.320 -0.004 0.000 0.251 30 K C 0.253 176.981 176.600 0.214 0.000 0.944 30 K CA -0.832 55.430 56.287 -0.041 0.000 0.829 30 K CB 1.184 33.449 32.500 -0.392 0.000 1.125 30 K HN 0.012 nan 8.250 nan 0.000 0.430 31 N N 1.994 120.823 118.700 0.216 0.000 2.419 31 N HA 0.140 4.878 4.740 -0.004 0.000 0.264 31 N C -0.610 175.082 175.510 0.303 0.000 1.031 31 N CA -0.135 53.129 53.050 0.357 0.000 0.951 31 N CB 0.597 39.350 38.487 0.443 0.000 1.101 31 N HN 0.419 nan 8.380 nan 0.000 0.488 32 Y N 2.424 122.836 120.300 0.186 0.000 2.830 32 Y HA 0.252 4.800 4.550 -0.004 0.000 0.371 32 Y C 0.122 176.017 175.900 -0.008 0.000 1.246 32 Y CA -0.413 57.791 58.100 0.174 0.000 1.890 32 Y CB 0.270 38.885 38.460 0.258 0.000 1.995 32 Y HN 0.368 nan 8.280 nan 0.000 0.430 33 L N 1.251 122.413 121.223 -0.101 0.000 2.431 33 L HA 0.946 5.284 4.340 -0.004 0.000 0.266 33 L C -1.202 175.507 176.870 -0.269 0.000 0.978 33 L CA -0.522 54.096 54.840 -0.369 0.000 0.822 33 L CB 1.612 43.035 42.059 -1.059 0.000 1.310 33 L HN 0.175 nan 8.230 nan 0.000 0.409 34 A N 3.201 125.850 122.820 -0.285 0.000 2.435 34 A HA 0.776 5.094 4.320 -0.004 0.000 0.304 34 A C -2.203 175.170 177.584 -0.351 0.000 1.064 34 A CA -0.448 51.445 52.037 -0.239 0.000 0.727 34 A CB 0.922 19.795 19.000 -0.211 0.000 1.284 34 A HN 0.716 nan 8.150 nan 0.000 0.415 35 W N 0.263 121.435 121.300 -0.213 0.000 2.606 35 W HA 0.678 5.335 4.660 -0.004 0.000 0.332 35 W C -1.062 175.293 176.519 -0.275 0.000 1.052 35 W CA 0.135 57.442 57.345 -0.063 0.000 1.223 35 W CB 1.378 30.852 29.460 0.022 0.000 1.383 35 W HN 0.596 nan 8.180 nan 0.000 0.524 36 Y N 1.098 121.658 120.300 0.434 0.000 2.462 36 Y HA 0.342 4.891 4.550 -0.002 0.000 0.346 36 Y C -0.079 175.948 175.900 0.212 0.000 0.976 36 Y CA -1.382 56.888 58.100 0.283 0.000 1.044 36 Y CB 2.056 40.680 38.460 0.273 0.000 1.230 36 Y HN 0.281 nan 8.280 nan 0.000 0.455 37 Q N 2.991 122.884 119.800 0.156 0.000 2.333 37 Q HA 0.314 4.652 4.340 -0.004 0.000 0.265 37 Q C -1.418 174.522 176.000 -0.100 0.000 0.989 37 Q CA -0.797 54.886 55.803 -0.200 0.000 0.842 37 Q CB 1.612 30.206 28.738 -0.240 0.000 1.262 37 Q HN 0.817 nan 8.270 nan 0.000 0.451 38 Q N 4.396 124.112 119.800 -0.140 0.000 2.456 38 Q HA 0.278 4.615 4.340 -0.004 0.000 0.252 38 Q C -1.119 174.827 176.000 -0.089 0.000 1.042 38 Q CA -0.450 55.325 55.803 -0.048 0.000 0.766 38 Q CB 0.976 29.750 28.738 0.059 0.000 1.196 38 Q HN 0.488 nan 8.270 nan 0.000 0.504 39 K N 3.707 124.063 120.400 -0.072 0.000 2.414 39 K HA 0.148 4.465 4.320 -0.004 0.000 0.272 39 K C -2.360 174.225 176.600 -0.024 0.000 0.993 39 K CA -1.380 54.881 56.287 -0.044 0.000 0.964 39 K CB 0.095 32.584 32.500 -0.018 0.000 0.925 39 K HN 0.406 nan 8.250 nan 0.000 0.487 40 P HA -0.092 nan 4.420 nan 0.000 0.262 40 P C 0.475 177.771 177.300 -0.006 0.000 1.182 40 P CA 0.914 64.010 63.100 -0.005 0.000 0.761 40 P CB 0.418 32.119 31.700 0.002 0.000 0.795 41 G N 1.670 110.465 108.800 -0.008 0.000 2.166 41 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.260 41 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.260 41 G C 0.001 174.892 174.900 -0.015 0.000 0.986 41 G CA -0.008 45.086 45.100 -0.011 0.000 0.683 41 G HN 0.598 nan 8.290 nan 0.000 0.527 42 Q N -0.341 119.448 119.800 -0.018 0.000 2.445 42 Q HA 0.637 4.975 4.340 -0.004 0.000 0.281 42 Q C 0.349 176.331 176.000 -0.030 0.000 1.101 42 Q CA -0.260 55.530 55.803 -0.020 0.000 0.833 42 Q CB 1.770 30.499 28.738 -0.015 0.000 1.416 42 Q HN 0.556 nan 8.270 nan 0.000 0.451 43 S N 0.325 116.007 115.700 -0.031 0.000 2.580 43 S HA 0.418 4.885 4.470 -0.004 0.000 0.274 43 S C -2.370 172.210 174.600 -0.034 0.000 1.329 43 S CA -1.095 57.079 58.200 -0.043 0.000 1.036 43 S CB 0.275 63.453 63.200 -0.036 0.000 0.919 43 S HN 0.253 nan 8.310 nan 0.000 0.515 44 P HA 0.246 nan 4.420 nan 0.000 0.270 44 P C -0.773 176.564 177.300 0.062 0.000 1.223 44 P CA -0.309 62.787 63.100 -0.008 0.000 0.785 44 P CB 0.361 31.999 31.700 -0.103 0.000 0.923 45 K N 2.179 122.654 120.400 0.124 0.000 2.471 45 K HA 0.369 4.687 4.320 -0.004 0.000 0.252 45 K C -1.161 175.542 176.600 0.170 0.000 0.938 45 K CA -0.973 55.381 56.287 0.111 0.000 0.796 45 K CB 1.040 33.554 32.500 0.023 0.000 1.161 45 K HN 0.244 nan 8.250 nan 0.000 0.425 46 L N 5.085 126.395 121.223 0.144 0.000 2.462 46 L HA 0.083 4.421 4.340 -0.004 0.000 0.272 46 L C 0.036 176.844 176.870 -0.104 0.000 1.166 46 L CA 0.337 55.144 54.840 -0.057 0.000 0.880 46 L CB 0.602 42.629 42.059 -0.054 0.000 1.142 46 L HN 0.884 nan 8.230 nan 0.000 0.473 47 L N 5.712 126.840 121.223 -0.158 0.000 2.347 47 L HA 0.410 4.748 4.340 -0.004 0.000 0.196 47 L C 0.286 177.092 176.870 -0.107 0.000 1.072 47 L CA 0.905 55.647 54.840 -0.163 0.000 0.817 47 L CB 0.169 42.130 42.059 -0.164 0.000 1.029 47 L HN 0.531 nan 8.230 nan 0.000 0.478 48 I N -1.283 119.255 120.570 -0.053 0.000 2.656 48 I HA 0.247 4.415 4.170 -0.004 0.000 0.292 48 I C -1.351 174.749 176.117 -0.028 0.000 1.144 48 I CA -0.960 60.315 61.300 -0.043 0.000 1.038 48 I CB 2.173 40.212 38.000 0.066 0.000 1.244 48 I HN 0.002 nan 8.210 nan 0.000 0.420 49 Y N 2.041 122.246 120.300 -0.159 0.000 2.659 49 Y HA 0.583 5.131 4.550 -0.004 0.000 0.333 49 Y C -0.625 175.225 175.900 -0.083 0.000 1.064 49 Y CA -1.641 56.311 58.100 -0.246 0.000 1.141 49 Y CB 0.503 38.662 38.460 -0.501 0.000 1.316 49 Y HN 0.572 nan 8.280 nan 0.000 0.509 50 W N 0.999 122.323 121.300 0.040 0.000 5.950 50 W HA -0.262 4.396 4.660 -0.004 0.000 0.383 50 W C 1.121 177.621 176.519 -0.031 0.000 1.418 50 W CA 2.238 59.555 57.345 -0.046 0.000 0.994 50 W CB -2.114 27.335 29.460 -0.018 0.000 2.552 50 W HN 1.518 nan 8.180 nan 0.000 1.551 51 A N -2.469 120.441 122.820 0.150 0.000 2.617 51 A HA -0.419 3.899 4.320 -0.004 0.000 0.236 51 A C 1.745 179.457 177.584 0.213 0.000 0.551 51 A CA 3.985 56.130 52.037 0.180 0.000 1.144 51 A CB -2.007 17.181 19.000 0.312 0.000 1.384 51 A HN 1.422 nan 8.150 nan 0.000 0.694 52 S N -2.625 113.153 115.700 0.130 0.000 2.649 52 S HA 0.375 4.843 4.470 -0.004 0.000 0.246 52 S C 0.413 174.987 174.600 -0.043 0.000 1.057 52 S CA 1.022 59.264 58.200 0.071 0.000 1.051 52 S CB 0.065 63.320 63.200 0.091 0.000 1.018 52 S HN 0.952 nan 8.310 nan 0.000 0.569 53 T N 3.930 118.383 114.554 -0.170 0.000 2.738 53 T HA 0.318 4.666 4.350 -0.004 0.000 0.293 53 T C 0.035 174.434 174.700 -0.502 0.000 0.913 53 T CA -0.170 61.688 62.100 -0.403 0.000 1.103 53 T CB 0.370 68.795 68.868 -0.737 0.000 0.880 53 T HN 0.281 nan 8.240 nan 0.000 0.526 54 R N 2.358 122.700 120.500 -0.263 0.000 2.590 54 R HA 0.144 4.481 4.340 -0.004 0.000 0.274 54 R C 0.559 176.759 176.300 -0.166 0.000 1.061 54 R CA -0.437 55.563 56.100 -0.167 0.000 1.081 54 R CB 0.491 30.756 30.300 -0.059 0.000 0.984 54 R HN 0.567 nan 8.270 nan 0.000 0.448 55 E N 1.440 121.603 120.200 -0.061 0.000 2.366 55 E HA 0.031 4.379 4.350 -0.004 0.000 0.266 55 E C -0.800 175.817 176.600 0.029 0.000 1.051 55 E CA -0.094 56.349 56.400 0.073 0.000 0.884 55 E CB 0.817 30.556 29.700 0.065 0.000 1.006 55 E HN 0.431 nan 8.360 nan 0.000 0.417 56 S N 2.624 118.352 115.700 0.046 0.000 2.593 56 S HA 0.303 4.771 4.470 -0.004 0.000 0.300 56 S C 1.190 175.797 174.600 0.011 0.000 1.267 56 S CA 0.513 58.727 58.200 0.023 0.000 1.065 56 S CB 0.075 63.286 63.200 0.017 0.000 0.807 56 S HN 0.992 nan 8.310 nan 0.000 0.499 57 G N 1.425 110.233 108.800 0.014 0.000 2.253 57 G HA2 -0.269 3.689 3.960 -0.004 0.000 0.251 57 G HA3 -0.269 3.689 3.960 -0.004 0.000 0.251 57 G C 0.144 175.056 174.900 0.021 0.000 0.998 57 G CA -0.014 45.095 45.100 0.015 0.000 0.621 57 G HN 0.802 nan 8.290 nan 0.000 0.524 58 V N 3.112 123.033 119.914 0.011 0.000 2.555 58 V HA 0.406 4.524 4.120 -0.004 0.000 0.286 58 V C -1.139 175.013 176.094 0.097 0.000 1.044 58 V CA -1.072 61.236 62.300 0.014 0.000 1.026 58 V CB 1.071 32.855 31.823 -0.064 0.000 0.981 58 V HN 0.195 nan 8.190 nan 0.000 0.480 59 P HA 0.113 nan 4.420 nan 0.000 0.267 59 P C 0.005 177.421 177.300 0.193 0.000 1.200 59 P CA -0.130 63.086 63.100 0.192 0.000 0.772 59 P CB 0.454 32.295 31.700 0.235 0.000 0.855 60 D N 0.724 121.175 120.400 0.085 0.000 2.350 60 D HA -0.134 4.503 4.640 -0.004 0.000 0.216 60 D C 1.666 177.969 176.300 0.004 0.000 0.968 60 D CA 0.616 54.644 54.000 0.046 0.000 0.894 60 D CB -0.318 40.490 40.800 0.014 0.000 0.909 60 D HN 0.479 nan 8.370 nan 0.000 0.520 61 R N 0.353 120.823 120.500 -0.050 0.000 2.235 61 R HA -0.021 4.316 4.340 -0.004 0.000 0.213 61 R C -0.150 175.945 176.300 -0.340 0.000 1.059 61 R CA 0.384 56.355 56.100 -0.214 0.000 0.997 61 R CB -0.436 29.681 30.300 -0.305 0.000 0.884 61 R HN 0.052 nan 8.270 nan 0.000 0.462 62 F N 1.698 121.599 119.950 -0.082 0.000 2.411 62 F HA 0.305 4.830 4.527 -0.003 0.000 0.355 62 F C -0.002 175.722 175.800 -0.126 0.000 1.117 62 F CA -0.291 57.635 58.000 -0.124 0.000 1.139 62 F CB 1.869 40.812 39.000 -0.096 0.000 1.120 62 F HN -0.170 nan 8.300 nan 0.000 0.493 63 T N 2.340 116.885 114.554 -0.016 0.000 2.881 63 T HA 0.544 4.892 4.350 -0.004 0.000 0.291 63 T C 0.106 174.749 174.700 -0.095 0.000 0.990 63 T CA -0.894 61.181 62.100 -0.042 0.000 0.976 63 T CB 1.493 70.330 68.868 -0.052 0.000 0.970 63 T HN 0.787 nan 8.240 nan 0.000 0.438 64 G N 1.789 110.558 108.800 -0.051 0.000 2.377 64 G HA2 0.629 4.586 3.960 -0.004 0.000 0.299 64 G HA3 0.629 4.586 3.960 -0.004 0.000 0.299 64 G C -0.387 174.565 174.900 0.087 0.000 1.150 64 G CA -0.528 44.569 45.100 -0.005 0.000 0.847 64 G HN 0.899 nan 8.290 nan 0.000 0.501 65 S N -0.105 115.692 115.700 0.162 0.000 2.596 65 S HA 0.947 5.415 4.470 -0.004 0.000 0.270 65 S C -0.062 174.696 174.600 0.263 0.000 1.155 65 S CA 0.022 58.322 58.200 0.167 0.000 0.827 65 S CB 1.710 64.957 63.200 0.078 0.000 1.130 65 S HN 2.546 nan 8.310 nan 0.000 0.467 66 G N 0.098 109.006 108.800 0.181 0.000 2.384 66 G HA2 0.460 4.418 3.960 -0.004 0.000 0.668 66 G HA3 0.460 4.418 3.960 -0.004 0.000 0.668 66 G C -0.524 174.399 174.900 0.038 0.000 1.280 66 G CA 0.231 45.374 45.100 0.072 0.000 0.992 66 G HN 2.524 nan 8.290 nan 0.000 0.512 67 S N -1.833 113.640 115.700 -0.378 0.000 2.627 67 S HA 0.875 5.342 4.470 -0.004 0.000 0.268 67 S C 1.232 175.533 174.600 -0.498 0.000 1.130 67 S CA 0.712 58.773 58.200 -0.232 0.000 0.819 67 S CB 1.107 64.295 63.200 -0.020 0.000 1.100 67 S HN 3.149 nan 8.310 nan 0.000 0.465 68 G N 1.601 110.299 108.800 -0.169 0.000 2.846 68 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.317 68 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.317 68 G C 0.903 175.693 174.900 -0.182 0.000 1.210 68 G CA 1.772 46.789 45.100 -0.139 0.000 0.972 68 G HN 2.344 nan 8.290 nan 0.000 0.567 69 T N -2.105 112.285 114.554 -0.273 0.000 3.043 69 T HA 0.499 4.847 4.350 -0.004 0.000 0.272 69 T C -0.044 174.510 174.700 -0.244 0.000 0.990 69 T CA 1.032 63.041 62.100 -0.151 0.000 0.897 69 T CB 0.689 69.515 68.868 -0.071 0.000 1.111 69 T HN 0.445 nan 8.240 nan 0.000 0.529 70 D N 0.773 120.850 120.400 -0.538 0.000 2.471 70 D HA 0.615 5.253 4.640 -0.004 0.000 0.245 70 D C -1.272 174.697 176.300 -0.551 0.000 1.116 70 D CA -0.295 53.489 54.000 -0.360 0.000 0.853 70 D CB 1.060 41.745 40.800 -0.191 0.000 1.123 70 D HN 0.245 nan 8.370 nan 0.000 0.540 71 F N 0.536 120.565 119.950 0.133 0.000 2.593 71 F HA 0.703 5.228 4.527 -0.003 0.000 0.320 71 F C 0.382 176.383 175.800 0.336 0.000 1.060 71 F CA -0.797 57.338 58.000 0.225 0.000 0.940 71 F CB 2.382 41.520 39.000 0.230 0.000 1.268 71 F HN 0.095 nan 8.300 nan 0.000 0.475 72 T N 0.155 115.059 114.554 0.582 0.000 2.923 72 T HA 0.664 5.012 4.350 -0.004 0.000 0.311 72 T C -1.874 172.828 174.700 0.004 0.000 1.183 72 T CA -0.748 61.553 62.100 0.335 0.000 1.020 72 T CB 1.815 70.760 68.868 0.129 0.000 1.165 72 T HN 0.581 nan 8.240 nan 0.000 0.482 73 L N 1.831 122.743 121.223 -0.519 0.000 2.325 73 L HA 0.759 5.097 4.340 -0.004 0.000 0.281 73 L C -0.629 175.952 176.870 -0.483 0.000 1.004 73 L CA 0.035 54.325 54.840 -0.916 0.000 0.823 73 L CB 1.869 42.789 42.059 -1.899 0.000 1.236 73 L HN 0.966 nan 8.230 nan 0.000 0.415 74 T N 6.355 120.708 114.554 -0.335 0.000 2.823 74 T HA 0.617 4.965 4.350 -0.004 0.000 0.279 74 T C -0.192 174.339 174.700 -0.282 0.000 0.998 74 T CA -0.067 61.883 62.100 -0.251 0.000 0.994 74 T CB 1.023 69.791 68.868 -0.165 0.000 0.960 74 T HN 0.444 nan 8.240 nan 0.000 0.448 75 I N 3.551 123.930 120.570 -0.318 0.000 2.405 75 I HA 0.288 4.455 4.170 -0.004 0.000 0.280 75 I C -0.343 175.586 176.117 -0.314 0.000 1.027 75 I CA -0.819 60.223 61.300 -0.431 0.000 1.161 75 I CB 0.668 38.355 38.000 -0.522 0.000 1.300 75 I HN 0.513 nan 8.210 nan 0.000 0.463 76 N N 5.619 124.153 118.700 -0.277 0.000 2.448 76 N HA 0.462 5.200 4.740 -0.004 0.000 0.250 76 N C 0.453 175.850 175.510 -0.188 0.000 1.136 76 N CA 0.021 52.957 53.050 -0.190 0.000 0.953 76 N CB 0.930 39.332 38.487 -0.141 0.000 1.251 76 N HN 0.881 nan 8.380 nan 0.000 0.502 77 G N 0.674 109.376 108.800 -0.164 0.000 2.970 77 G HA2 -0.204 3.753 3.960 -0.004 0.000 0.249 77 G HA3 -0.204 3.753 3.960 -0.004 0.000 0.249 77 G C -0.231 174.576 174.900 -0.154 0.000 1.113 77 G CA -0.821 44.199 45.100 -0.134 0.000 1.119 77 G HN 0.424 nan 8.290 nan 0.000 0.552 78 V N 2.075 121.900 119.914 -0.148 0.000 2.617 78 V HA 0.135 4.252 4.120 -0.004 0.000 0.304 78 V C 0.866 176.913 176.094 -0.078 0.000 1.040 78 V CA 0.404 62.623 62.300 -0.135 0.000 1.149 78 V CB 1.108 32.873 31.823 -0.097 0.000 0.914 78 V HN 0.660 nan 8.190 nan 0.000 0.487 79 Q N 3.036 122.803 119.800 -0.056 0.000 2.241 79 Q HA 0.541 4.878 4.340 -0.004 0.000 0.262 79 Q C 1.205 177.218 176.000 0.022 0.000 1.014 79 Q CA -0.099 55.697 55.803 -0.011 0.000 0.885 79 Q CB 1.757 30.497 28.738 0.003 0.000 1.311 79 Q HN 0.724 nan 8.270 nan 0.000 0.461 80 A N 1.303 124.138 122.820 0.025 0.000 1.940 80 A HA -0.234 4.084 4.320 -0.004 0.000 0.219 80 A C 1.664 179.283 177.584 0.058 0.000 1.176 80 A CA 1.910 53.968 52.037 0.035 0.000 0.631 80 A CB -0.280 18.735 19.000 0.026 0.000 0.814 80 A HN 0.775 nan 8.150 nan 0.000 0.446 81 E N 0.531 120.771 120.200 0.067 0.000 2.219 81 E HA -0.167 4.180 4.350 -0.004 0.000 0.198 81 E C 0.965 177.649 176.600 0.139 0.000 0.998 81 E CA 1.330 57.784 56.400 0.090 0.000 0.818 81 E CB -0.185 29.573 29.700 0.097 0.000 0.741 81 E HN 0.586 nan 8.360 nan 0.000 0.477 82 D N -0.164 120.339 120.400 0.173 0.000 2.363 82 D HA -0.026 4.612 4.640 -0.004 0.000 0.220 82 D C 0.386 176.859 176.300 0.289 0.000 0.994 82 D CA 0.075 54.256 54.000 0.302 0.000 0.890 82 D CB -0.100 40.850 40.800 0.251 0.000 0.906 82 D HN 0.191 nan 8.370 nan 0.000 0.530 83 L N 0.839 122.159 121.223 0.162 0.000 2.615 83 L HA 0.234 4.572 4.340 -0.004 0.000 0.271 83 L C -0.034 176.883 176.870 0.079 0.000 1.183 83 L CA 0.173 55.089 54.840 0.126 0.000 0.933 83 L CB -0.090 42.012 42.059 0.073 0.000 1.199 83 L HN 0.011 nan 8.230 nan 0.000 0.487 84 A N 3.673 126.535 122.820 0.070 0.000 2.452 84 A HA 0.518 4.835 4.320 -0.004 0.000 0.294 84 A C -1.533 175.980 177.584 -0.118 0.000 1.010 84 A CA -0.636 51.337 52.037 -0.107 0.000 0.613 84 A CB 0.605 19.395 19.000 -0.350 0.000 1.363 84 A HN 0.273 nan 8.150 nan 0.000 0.463 85 V N 0.841 120.639 119.914 -0.192 0.000 2.465 85 V HA 0.455 4.572 4.120 -0.004 0.000 0.279 85 V C -1.099 174.774 176.094 -0.369 0.000 1.045 85 V CA 0.017 62.191 62.300 -0.209 0.000 0.938 85 V CB 0.832 32.501 31.823 -0.258 0.000 0.986 85 V HN 0.657 nan 8.190 nan 0.000 0.467 86 Y N 4.201 124.438 120.300 -0.104 0.000 2.342 86 Y HA 0.535 5.083 4.550 -0.003 0.000 0.338 86 Y C -0.357 175.583 175.900 0.067 0.000 0.965 86 Y CA -0.497 57.666 58.100 0.104 0.000 1.159 86 Y CB 1.000 39.598 38.460 0.230 0.000 1.157 86 Y HN 0.527 nan 8.280 nan 0.000 0.486 87 Y N 2.288 122.839 120.300 0.418 0.000 2.342 87 Y HA 0.459 5.007 4.550 -0.003 0.000 0.334 87 Y C 0.510 176.588 175.900 0.296 0.000 1.067 87 Y CA -1.255 57.048 58.100 0.337 0.000 1.128 87 Y CB 0.948 39.564 38.460 0.260 0.000 1.200 87 Y HN 0.666 nan 8.280 nan 0.000 0.464 88 c N 2.378 121.025 118.600 0.077 0.000 2.364 88 c HA 0.807 5.375 4.570 -0.004 0.000 0.356 88 c C -0.482 173.587 174.090 -0.034 0.000 1.201 88 c CA -1.167 54.907 56.329 -0.425 0.000 2.227 88 c CB 0.910 42.822 42.510 -0.997 0.000 2.387 88 c HN 0.914 nan 8.230 nan 0.000 0.546 89 K N 2.069 122.389 120.400 -0.134 0.000 2.553 89 K HA 0.357 4.675 4.320 -0.004 0.000 0.250 89 K C -1.013 175.470 176.600 -0.195 0.000 0.953 89 K CA -0.020 56.161 56.287 -0.176 0.000 0.800 89 K CB 1.782 34.114 32.500 -0.281 0.000 1.243 89 K HN 0.992 nan 8.250 nan 0.000 0.435 90 Q N 1.371 121.072 119.800 -0.164 0.000 2.288 90 Q HA 0.260 4.598 4.340 -0.004 0.000 0.254 90 Q C -0.174 175.814 176.000 -0.020 0.000 0.932 90 Q CA -0.063 55.700 55.803 -0.068 0.000 0.902 90 Q CB 1.523 30.254 28.738 -0.012 0.000 1.203 90 Q HN 0.483 nan 8.270 nan 0.000 0.415 91 S N 1.132 116.899 115.700 0.112 0.000 2.855 91 S HA 0.094 4.561 4.470 -0.004 0.000 0.249 91 S C 0.360 175.139 174.600 0.298 0.000 1.033 91 S CA -0.534 57.763 58.200 0.161 0.000 1.038 91 S CB -0.383 62.911 63.200 0.158 0.000 0.960 91 S HN 0.673 nan 8.310 nan 0.000 0.548 92 Y N 2.732 123.100 120.300 0.113 0.000 2.200 92 Y HA 0.213 4.760 4.550 -0.004 0.000 0.290 92 Y C 0.574 176.417 175.900 -0.094 0.000 1.137 92 Y CA 1.506 59.569 58.100 -0.061 0.000 1.163 92 Y CB 0.141 38.576 38.460 -0.041 0.000 0.988 92 Y HN 0.476 nan 8.280 nan 0.000 0.518 93 N N 0.464 119.217 118.700 0.087 0.000 2.558 93 N HA 0.260 4.998 4.740 -0.004 0.000 0.285 93 N C -0.700 174.816 175.510 0.010 0.000 1.112 93 N CA -0.055 52.999 53.050 0.007 0.000 0.857 93 N CB 0.604 39.134 38.487 0.071 0.000 1.376 93 N HN 0.382 nan 8.380 nan 0.000 0.526 94 L N 0.524 121.738 121.223 -0.014 0.000 6.780 94 L HA -0.394 3.944 4.340 -0.004 0.000 0.053 94 L C -0.340 176.512 176.870 -0.029 0.000 1.778 94 L CA 1.091 55.919 54.840 -0.019 0.000 1.657 94 L CB -0.724 41.324 42.059 -0.019 0.000 2.738 94 L HN 0.571 nan 8.230 nan 0.000 1.065 95 R N -1.114 119.346 120.500 -0.067 0.000 2.651 95 R HA 0.680 5.018 4.340 -0.004 0.000 0.278 95 R C -1.442 174.751 176.300 -0.179 0.000 1.010 95 R CA -0.368 55.641 56.100 -0.150 0.000 0.896 95 R CB 2.209 32.367 30.300 -0.237 0.000 1.211 95 R HN 0.459 nan 8.270 nan 0.000 0.456 96 T N 2.215 116.631 114.554 -0.230 0.000 2.928 96 T HA 0.493 4.841 4.350 -0.004 0.000 0.296 96 T C -1.006 173.548 174.700 -0.243 0.000 1.000 96 T CA -0.607 61.393 62.100 -0.166 0.000 0.989 96 T CB 0.671 69.510 68.868 -0.048 0.000 1.005 96 T HN 0.178 nan 8.240 nan 0.000 0.442 97 F N 1.630 121.560 119.950 -0.034 0.000 2.375 97 F HA 0.596 5.120 4.527 -0.005 0.000 0.333 97 F C 1.447 177.275 175.800 0.047 0.000 1.104 97 F CA -0.189 57.802 58.000 -0.015 0.000 1.149 97 F CB 0.766 39.702 39.000 -0.107 0.000 1.190 97 F HN 0.726 nan 8.300 nan 0.000 0.533 98 G N 0.640 109.615 108.800 0.293 0.000 2.611 98 G HA2 0.343 4.301 3.960 -0.004 0.000 0.273 98 G HA3 0.343 4.301 3.960 -0.004 0.000 0.273 98 G C 1.053 176.140 174.900 0.312 0.000 1.305 98 G CA -0.234 45.000 45.100 0.224 0.000 1.010 98 G HN 0.903 nan 8.290 nan 0.000 0.509 99 G N -1.620 107.307 108.800 0.212 0.000 2.572 99 G HA2 0.467 4.425 3.960 -0.004 0.000 0.216 99 G HA3 0.467 4.425 3.960 -0.004 0.000 0.216 99 G C 0.937 175.932 174.900 0.159 0.000 1.133 99 G CA 0.974 46.191 45.100 0.196 0.000 0.791 99 G HN 1.996 nan 8.290 nan 0.000 0.538 100 G N -1.826 106.996 108.800 0.037 0.000 2.784 100 G HA2 0.156 4.113 3.960 -0.004 0.000 0.686 100 G HA3 0.156 4.113 3.960 -0.004 0.000 0.686 100 G C -0.633 174.202 174.900 -0.108 0.000 1.156 100 G CA -0.384 44.507 45.100 -0.348 0.000 0.757 100 G HN 0.500 nan 8.290 nan 0.000 0.642 101 T N 2.065 116.589 114.554 -0.051 0.000 2.791 101 T HA 0.505 4.853 4.350 -0.004 0.000 0.288 101 T C 0.364 175.108 174.700 0.073 0.000 0.999 101 T CA -0.497 61.640 62.100 0.063 0.000 0.952 101 T CB 1.376 70.337 68.868 0.155 0.000 0.938 101 T HN 0.709 nan 8.240 nan 0.000 0.444 102 K N 3.638 124.064 120.400 0.043 0.000 2.276 102 K HA 0.439 4.757 4.320 -0.004 0.000 0.285 102 K C -0.775 175.885 176.600 0.100 0.000 1.062 102 K CA -0.729 55.592 56.287 0.057 0.000 0.918 102 K CB 0.384 32.898 32.500 0.023 0.000 1.055 102 K HN 0.317 nan 8.250 nan 0.000 0.477 103 L N 4.523 125.844 121.223 0.164 0.000 2.280 103 L HA 0.343 4.681 4.340 -0.004 0.000 0.287 103 L C -1.040 175.895 176.870 0.109 0.000 1.023 103 L CA 0.138 55.069 54.840 0.151 0.000 0.819 103 L CB 1.191 43.401 42.059 0.251 0.000 1.212 103 L HN 0.689 nan 8.230 nan 0.000 0.420 104 E N 4.684 124.923 120.200 0.065 0.000 2.222 104 E HA 0.698 5.045 4.350 -0.004 0.000 0.272 104 E C -1.346 175.276 176.600 0.037 0.000 0.982 104 E CA -0.670 55.758 56.400 0.047 0.000 0.842 104 E CB 1.803 31.522 29.700 0.032 0.000 1.144 104 E HN 0.547 nan 8.360 nan 0.000 0.397 105 L N 1.087 122.329 121.223 0.032 0.000 2.381 105 L HA 0.585 4.923 4.340 -0.004 0.000 0.268 105 L C -0.301 176.577 176.870 0.015 0.000 0.997 105 L CA -1.033 53.819 54.840 0.020 0.000 0.818 105 L CB 1.204 43.276 42.059 0.022 0.000 1.310 105 L HN 0.420 nan 8.230 nan 0.000 0.416 106 K N 0.000 120.405 120.400 0.008 0.000 2.780 106 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 106 K CA 0.000 56.291 56.287 0.006 0.000 0.838 106 K CB 0.000 32.503 32.500 0.005 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543