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 2aq3_1_A DATA FIRST_RESID 2 DATA SEQUENCE AAVTQSPRNK VAVTGEKVTL ScQQTNNHNN MYWYRQDTGH GLRLIHYSYG DATA SEQUENCE AGSTEKGDIP DGXYKASRPS QEQFSLILES ATPSQTSVYF cASGGGGTLY DATA SEQUENCE XXXXXXFGAG TRLSVL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.607 177.584 0.039 0.000 1.274 2 A CA 0.000 52.066 52.037 0.048 0.000 0.836 2 A CB 0.000 19.034 19.000 0.056 0.000 0.831 3 A N 1.492 124.339 122.820 0.045 0.000 2.430 3 A HA 0.580 4.840 4.320 -0.099 0.000 0.243 3 A C 0.094 177.689 177.584 0.017 0.000 1.254 3 A CA 0.371 52.413 52.037 0.008 0.000 0.914 3 A CB 0.237 19.221 19.000 -0.027 0.000 0.998 3 A HN 1.402 nan 8.150 nan 0.000 0.515 4 V N 0.838 120.795 119.914 0.071 0.000 2.488 4 V HA 0.385 4.446 4.120 -0.099 0.000 0.293 4 V C -0.717 175.423 176.094 0.076 0.000 1.027 4 V CA -0.210 62.133 62.300 0.070 0.000 0.862 4 V CB 1.711 33.592 31.823 0.098 0.000 1.008 4 V HN 0.245 nan 8.190 nan 0.000 0.428 5 T N 5.959 120.550 114.554 0.061 0.000 2.792 5 T HA 0.544 4.835 4.350 -0.099 0.000 0.280 5 T C -0.321 174.430 174.700 0.085 0.000 0.990 5 T CA -0.413 61.730 62.100 0.071 0.000 0.960 5 T CB 1.427 70.331 68.868 0.060 0.000 0.939 5 T HN 0.682 nan 8.240 nan 0.000 0.439 6 Q N 1.264 121.125 119.800 0.101 0.000 2.576 6 Q HA 0.831 5.112 4.340 -0.099 0.000 0.249 6 Q C -0.619 175.456 176.000 0.125 0.000 1.041 6 Q CA -1.155 54.740 55.803 0.154 0.000 0.928 6 Q CB 1.858 30.698 28.738 0.170 0.000 1.302 6 Q HN 0.599 nan 8.270 nan 0.000 0.504 7 S N 0.667 116.449 115.700 0.137 0.000 2.551 7 S HA 0.110 4.520 4.470 -0.099 0.000 0.333 7 S C -2.884 171.749 174.600 0.054 0.000 0.664 7 S CA -0.929 57.325 58.200 0.089 0.000 0.708 7 S CB 0.467 63.719 63.200 0.086 0.000 1.040 7 S HN 0.404 nan 8.310 nan 0.000 0.544 8 P HA 0.326 nan 4.420 nan 0.000 0.272 8 P C 0.269 177.591 177.300 0.036 0.000 1.254 8 P CA -0.359 62.753 63.100 0.020 0.000 0.795 8 P CB 0.480 32.181 31.700 0.000 0.000 1.022 9 R N -0.513 120.006 120.500 0.033 0.000 2.290 9 R HA 0.221 4.502 4.340 -0.099 0.000 0.197 9 R C 0.446 176.765 176.300 0.032 0.000 0.913 9 R CA 0.321 56.443 56.100 0.036 0.000 1.040 9 R CB -0.024 30.298 30.300 0.036 0.000 0.992 9 R HN 0.505 nan 8.270 nan 0.000 0.500 10 N N 0.750 119.467 118.700 0.027 0.000 2.600 10 N HA 0.129 4.809 4.740 -0.099 0.000 0.272 10 N C -1.758 173.765 175.510 0.021 0.000 1.095 10 N CA -0.180 52.888 53.050 0.029 0.000 0.993 10 N CB 2.345 40.848 38.487 0.027 0.000 1.603 10 N HN -0.097 nan 8.380 nan 0.000 0.526 11 K N 1.941 122.355 120.400 0.023 0.000 2.435 11 K HA 0.617 4.877 4.320 -0.099 0.000 0.251 11 K C -1.402 175.207 176.600 0.015 0.000 0.954 11 K CA -0.600 55.692 56.287 0.008 0.000 0.820 11 K CB 2.272 34.762 32.500 -0.015 0.000 1.292 11 K HN 0.216 nan 8.250 nan 0.000 0.436 12 V N 1.455 121.374 119.914 0.008 0.000 2.656 12 V HA 0.760 4.820 4.120 -0.099 0.000 0.307 12 V C -0.793 175.303 176.094 0.003 0.000 1.051 12 V CA -0.792 61.516 62.300 0.012 0.000 0.893 12 V CB 1.502 33.332 31.823 0.011 0.000 0.999 12 V HN 0.927 nan 8.190 nan 0.000 0.426 13 A N 3.523 126.346 122.820 0.005 0.000 2.556 13 A HA 0.937 5.197 4.320 -0.099 0.000 0.294 13 A C -1.105 176.479 177.584 -0.000 0.000 1.091 13 A CA -0.621 51.414 52.037 -0.004 0.000 0.704 13 A CB 2.024 21.018 19.000 -0.010 0.000 1.300 13 A HN 0.705 nan 8.150 nan 0.000 0.406 14 V N 0.693 120.603 119.914 -0.007 0.000 2.532 14 V HA 0.440 4.501 4.120 -0.099 0.000 0.295 14 V C 0.743 176.831 176.094 -0.011 0.000 1.041 14 V CA -0.599 61.697 62.300 -0.006 0.000 0.926 14 V CB 1.415 33.233 31.823 -0.008 0.000 0.992 14 V HN 0.941 nan 8.190 nan 0.000 0.457 15 T N 3.415 117.964 114.554 -0.009 0.000 2.903 15 T HA 0.311 4.602 4.350 -0.099 0.000 0.299 15 T C 1.276 175.964 174.700 -0.020 0.000 1.041 15 T CA 1.548 63.639 62.100 -0.014 0.000 1.138 15 T CB 0.115 68.977 68.868 -0.011 0.000 1.040 15 T HN 1.608 nan 8.240 nan 0.000 0.524 16 G N 2.477 111.260 108.800 -0.029 0.000 2.195 16 G HA2 -0.221 3.679 3.960 -0.099 0.000 0.246 16 G HA3 -0.221 3.679 3.960 -0.099 0.000 0.246 16 G C 0.053 174.931 174.900 -0.036 0.000 0.984 16 G CA 0.352 45.433 45.100 -0.032 0.000 0.633 16 G HN 0.973 nan 8.290 nan 0.000 0.525 17 E N 0.223 120.402 120.200 -0.036 0.000 2.292 17 E HA 0.665 4.956 4.350 -0.099 0.000 0.258 17 E C -0.089 176.479 176.600 -0.053 0.000 1.115 17 E CA -0.853 55.524 56.400 -0.040 0.000 0.929 17 E CB 1.001 30.680 29.700 -0.034 0.000 1.161 17 E HN 0.236 nan 8.360 nan 0.000 0.453 18 K N 1.613 121.978 120.400 -0.057 0.000 2.450 18 K HA 0.358 4.618 4.320 -0.099 0.000 0.257 18 K C -1.845 174.707 176.600 -0.080 0.000 0.953 18 K CA -0.724 55.520 56.287 -0.071 0.000 0.844 18 K CB 1.589 34.050 32.500 -0.066 0.000 1.103 18 K HN 0.438 nan 8.250 nan 0.000 0.429 19 V N 2.987 122.841 119.914 -0.100 0.000 2.604 19 V HA 0.427 4.488 4.120 -0.099 0.000 0.305 19 V C -0.653 175.338 176.094 -0.172 0.000 1.043 19 V CA -0.691 61.537 62.300 -0.119 0.000 0.888 19 V CB 2.129 33.883 31.823 -0.115 0.000 0.995 19 V HN 0.842 nan 8.190 nan 0.000 0.429 20 T N 5.958 120.400 114.554 -0.187 0.000 2.892 20 T HA 0.542 4.832 4.350 -0.099 0.000 0.311 20 T C -0.495 174.040 174.700 -0.275 0.000 1.033 20 T CA -0.327 61.630 62.100 -0.239 0.000 0.991 20 T CB 0.573 69.337 68.868 -0.173 0.000 0.981 20 T HN 0.359 nan 8.240 nan 0.000 0.457 21 L N 2.415 123.372 121.223 -0.442 0.000 2.292 21 L HA 0.572 4.852 4.340 -0.099 0.000 0.284 21 L C 0.622 177.272 176.870 -0.367 0.000 1.065 21 L CA -0.606 53.964 54.840 -0.450 0.000 0.806 21 L CB 1.184 42.767 42.059 -0.792 0.000 1.175 21 L HN 0.518 nan 8.230 nan 0.000 0.431 22 S N 1.299 116.977 115.700 -0.037 0.000 2.690 22 S HA 0.656 5.067 4.470 -0.099 0.000 0.291 22 S C -0.740 174.100 174.600 0.401 0.000 1.138 22 S CA -0.524 57.758 58.200 0.138 0.000 1.013 22 S CB 1.969 65.220 63.200 0.086 0.000 1.053 22 S HN 0.783 nan 8.310 nan 0.000 0.539 23 c N 2.601 121.413 118.600 0.354 0.000 3.178 23 c HA 0.476 4.986 4.570 -0.099 0.000 0.428 23 c C -2.202 171.994 174.090 0.176 0.000 0.967 23 c CA -0.469 56.028 56.329 0.281 0.000 1.205 23 c CB 0.559 43.240 42.510 0.284 0.000 1.584 23 c HN 0.807 nan 8.230 nan 0.000 0.591 24 Q N 3.907 123.771 119.800 0.106 0.000 2.347 24 Q HA 0.503 4.783 4.340 -0.099 0.000 0.271 24 Q C -1.065 174.957 176.000 0.037 0.000 1.064 24 Q CA -0.183 55.662 55.803 0.070 0.000 0.800 24 Q CB 2.449 31.219 28.738 0.054 0.000 1.304 24 Q HN 0.906 nan 8.270 nan 0.000 0.438 25 Q N -0.479 119.326 119.800 0.009 0.000 2.377 25 Q HA 0.597 4.878 4.340 -0.099 0.000 0.271 25 Q C -0.064 175.889 176.000 -0.079 0.000 1.077 25 Q CA -0.567 55.217 55.803 -0.032 0.000 0.820 25 Q CB 1.741 30.455 28.738 -0.040 0.000 1.347 25 Q HN 0.633 nan 8.270 nan 0.000 0.444 26 T N -0.876 113.606 114.554 -0.119 0.000 2.985 26 T HA 0.145 4.436 4.350 -0.099 0.000 0.254 26 T C 0.445 175.021 174.700 -0.208 0.000 1.021 26 T CA 0.680 62.709 62.100 -0.118 0.000 0.957 26 T CB -0.200 68.623 68.868 -0.075 0.000 1.047 26 T HN 0.709 nan 8.240 nan 0.000 0.511 27 N N 2.702 121.189 118.700 -0.355 0.000 2.062 27 N HA 0.040 4.720 4.740 -0.099 0.000 0.191 27 N C 0.145 175.314 175.510 -0.568 0.000 1.042 27 N CA 1.119 53.816 53.050 -0.589 0.000 0.845 27 N CB -0.218 37.571 38.487 -1.164 0.000 1.024 27 N HN 0.496 nan 8.380 nan 0.000 0.424 28 N N -1.281 117.074 118.700 -0.576 0.000 4.264 28 N HA -0.112 4.568 4.740 -0.099 0.000 0.269 28 N C -1.661 173.728 175.510 -0.202 0.000 1.047 28 N CA -0.141 52.722 53.050 -0.312 0.000 0.677 28 N CB -1.200 37.187 38.487 -0.167 0.000 1.439 28 N HN 0.382 nan 8.380 nan 0.000 0.632 29 H N 0.096 119.131 119.070 -0.059 0.000 2.459 29 H HA 0.308 4.804 4.556 -0.099 0.000 0.332 29 H C 1.043 176.347 175.328 -0.040 0.000 1.094 29 H CA -1.058 54.963 56.048 -0.045 0.000 1.224 29 H CB 0.966 30.708 29.762 -0.034 0.000 1.449 29 H HN 0.124 nan 8.280 nan 0.000 0.484 30 N N 1.932 120.688 118.700 0.094 0.000 2.103 30 N HA -0.251 4.429 4.740 -0.099 0.000 0.200 30 N C -0.148 175.368 175.510 0.010 0.000 1.016 30 N CA 1.497 54.571 53.050 0.040 0.000 0.890 30 N CB -0.444 38.060 38.487 0.028 0.000 1.075 30 N HN 0.608 nan 8.380 nan 0.000 0.506 31 N N -0.123 118.599 118.700 0.036 0.000 2.498 31 N HA 0.461 5.142 4.740 -0.099 0.000 0.287 31 N C -0.340 175.050 175.510 -0.201 0.000 1.097 31 N CA 0.041 53.063 53.050 -0.047 0.000 0.973 31 N CB 1.364 39.888 38.487 0.062 0.000 1.153 31 N HN 0.084 nan 8.380 nan 0.000 0.472 32 M N 1.248 120.525 119.600 -0.539 0.000 2.721 32 M HA 0.408 4.829 4.480 -0.099 0.000 0.271 32 M C -1.790 174.048 176.300 -0.771 0.000 1.259 32 M CA -0.599 54.441 55.300 -0.434 0.000 0.835 32 M CB 2.123 34.563 32.600 -0.267 0.000 1.689 32 M HN 0.460 nan 8.290 nan 0.000 0.470 33 Y N -0.964 119.350 120.300 0.022 0.000 2.534 33 Y HA 0.505 4.996 4.550 -0.097 0.000 0.345 33 Y C -1.609 174.303 175.900 0.021 0.000 1.031 33 Y CA -0.511 57.628 58.100 0.065 0.000 1.022 33 Y CB 1.856 40.273 38.460 -0.071 0.000 1.292 33 Y HN 0.606 nan 8.280 nan 0.000 0.459 34 W N 2.538 123.942 121.300 0.173 0.000 2.600 34 W HA 0.639 5.237 4.660 -0.104 0.000 0.325 34 W C -1.453 175.022 176.519 -0.072 0.000 1.034 34 W CA -0.662 56.752 57.345 0.116 0.000 1.226 34 W CB 1.261 30.757 29.460 0.060 0.000 1.379 34 W HN 0.355 nan 8.180 nan 0.000 0.466 35 Y N 1.146 121.745 120.300 0.498 0.000 2.630 35 Y HA 0.708 5.199 4.550 -0.099 0.000 0.337 35 Y C 0.172 176.240 175.900 0.281 0.000 1.051 35 Y CA -1.774 56.530 58.100 0.339 0.000 1.121 35 Y CB 1.393 40.048 38.460 0.324 0.000 1.299 35 Y HN 0.271 nan 8.280 nan 0.000 0.498 36 R N -0.115 120.514 120.500 0.215 0.000 2.787 36 R HA 0.629 4.910 4.340 -0.099 0.000 0.271 36 R C -1.311 175.030 176.300 0.068 0.000 0.993 36 R CA -1.291 54.775 56.100 -0.056 0.000 0.993 36 R CB 0.931 30.966 30.300 -0.442 0.000 1.155 36 R HN 0.402 nan 8.270 nan 0.000 0.486 37 Q N 0.772 120.607 119.800 0.059 0.000 2.261 37 Q HA 0.281 4.561 4.340 -0.099 0.000 0.252 37 Q C -1.291 174.738 176.000 0.047 0.000 0.915 37 Q CA 0.280 56.135 55.803 0.086 0.000 0.915 37 Q CB 1.075 29.916 28.738 0.171 0.000 1.204 37 Q HN 0.549 nan 8.270 nan 0.000 0.421 38 D N 2.713 123.161 120.400 0.080 0.000 2.491 38 D HA 0.080 4.661 4.640 -0.099 0.000 0.232 38 D C -1.171 175.216 176.300 0.144 0.000 1.334 38 D CA -0.167 53.902 54.000 0.115 0.000 0.909 38 D CB 0.826 41.715 40.800 0.149 0.000 1.513 38 D HN 0.568 nan 8.370 nan 0.000 0.514 39 T N 1.153 115.746 114.554 0.064 0.000 1.852 39 T HA 0.097 4.388 4.350 -0.099 0.000 0.699 39 T C 1.280 175.931 174.700 -0.082 0.000 0.995 39 T CA 1.808 63.913 62.100 0.008 0.000 3.772 39 T CB -0.366 68.511 68.868 0.014 0.000 1.553 39 T HN 0.895 nan 8.240 nan 0.000 0.307 40 G N 2.626 111.336 108.800 -0.149 0.000 2.144 40 G HA2 -0.193 3.707 3.960 -0.099 0.000 0.218 40 G HA3 -0.193 3.707 3.960 -0.099 0.000 0.218 40 G C -0.282 174.301 174.900 -0.529 0.000 0.988 40 G CA -0.034 44.873 45.100 -0.321 0.000 0.659 40 G HN 0.987 nan 8.290 nan 0.000 0.522 41 H N -0.048 119.022 119.070 0.000 0.000 2.840 41 H HA 0.559 5.110 4.556 -0.009 0.000 0.340 41 H C 0.925 176.249 175.328 -0.008 0.000 1.004 41 H CA -0.255 55.796 56.048 0.005 0.000 1.288 41 H CB 1.124 30.897 29.762 0.018 0.000 1.607 41 H HN 0.483 nan 8.280 nan 0.000 0.522 42 G N 1.628 110.490 108.800 0.103 0.000 2.794 42 G HA2 0.044 3.944 3.960 -0.099 0.000 0.249 42 G HA3 0.044 3.944 3.960 -0.099 0.000 0.249 42 G C 0.384 175.304 174.900 0.033 0.000 1.236 42 G CA -0.695 44.422 45.100 0.027 0.000 0.880 42 G HN 0.619 nan 8.290 nan 0.000 0.586 43 L N 0.392 121.589 121.223 -0.043 0.000 2.700 43 L HA -0.004 4.277 4.340 -0.099 0.000 0.276 43 L C 1.222 178.156 176.870 0.107 0.000 1.200 43 L CA 0.437 55.263 54.840 -0.023 0.000 0.951 43 L CB 0.055 41.976 42.059 -0.231 0.000 1.226 43 L HN 0.455 nan 8.230 nan 0.000 0.489 44 R N 3.315 123.920 120.500 0.175 0.000 2.312 44 R HA 0.354 4.635 4.340 -0.099 0.000 0.311 44 R C -0.630 175.863 176.300 0.323 0.000 1.004 44 R CA -0.990 55.234 56.100 0.206 0.000 0.902 44 R CB 1.426 31.771 30.300 0.076 0.000 1.073 44 R HN 0.367 nan 8.270 nan 0.000 0.457 45 L N 4.703 126.081 121.223 0.259 0.000 2.313 45 L HA 0.177 4.457 4.340 -0.099 0.000 0.282 45 L C 0.517 177.402 176.870 0.025 0.000 1.092 45 L CA 0.586 55.453 54.840 0.045 0.000 0.831 45 L CB 0.688 42.757 42.059 0.017 0.000 1.159 45 L HN 0.716 nan 8.230 nan 0.000 0.442 46 I N 3.584 124.152 120.570 -0.004 0.000 2.522 46 I HA 0.086 4.196 4.170 -0.099 0.000 0.240 46 I C 0.306 176.310 176.117 -0.188 0.000 1.078 46 I CA 0.167 61.430 61.300 -0.061 0.000 1.422 46 I CB -0.072 37.850 38.000 -0.129 0.000 1.188 46 I HN 0.504 nan 8.210 nan 0.000 0.442 47 H N -0.697 118.461 119.070 0.147 0.000 2.894 47 H HA 0.372 4.869 4.556 -0.098 0.000 0.367 47 H C -1.445 174.065 175.328 0.304 0.000 1.144 47 H CA -0.602 55.542 56.048 0.159 0.000 1.180 47 H CB 2.167 32.011 29.762 0.137 0.000 1.758 47 H HN -0.001 nan 8.280 nan 0.000 0.541 48 Y N -0.265 120.137 120.300 0.169 0.000 2.730 48 Y HA 0.718 5.208 4.550 -0.100 0.000 0.325 48 Y C -0.247 175.413 175.900 -0.400 0.000 1.132 48 Y CA -1.370 56.645 58.100 -0.142 0.000 1.206 48 Y CB 1.117 39.401 38.460 -0.293 0.000 1.390 48 Y HN 0.424 nan 8.280 nan 0.000 0.555 49 S N -0.819 114.459 115.700 -0.703 0.000 2.543 49 S HA 0.443 4.854 4.470 -0.099 0.000 0.271 49 S C -1.671 172.719 174.600 -0.351 0.000 1.148 49 S CA -0.536 57.280 58.200 -0.640 0.000 0.914 49 S CB 0.551 63.216 63.200 -0.891 0.000 1.096 49 S HN 0.597 nan 8.310 nan 0.000 0.471 50 Y N 2.432 122.617 120.300 -0.191 0.000 2.584 50 Y HA 0.541 5.032 4.550 -0.099 0.000 0.254 50 Y C 1.141 176.981 175.900 -0.099 0.000 1.177 50 Y CA 0.002 58.035 58.100 -0.111 0.000 1.216 50 Y CB 0.827 39.276 38.460 -0.019 0.000 1.172 50 Y HN 0.910 nan 8.280 nan 0.000 0.529 51 G N -0.950 107.860 108.800 0.016 0.000 2.325 51 G HA2 0.449 4.350 3.960 -0.099 0.000 0.297 51 G HA3 0.449 4.350 3.960 -0.099 0.000 0.297 51 G C -1.333 173.550 174.900 -0.028 0.000 1.448 51 G CA -0.520 44.579 45.100 -0.001 0.000 0.838 51 G HN 0.181 nan 8.290 nan 0.000 0.579 52 A N -0.699 122.113 122.820 -0.013 0.000 2.567 52 A HA 0.575 4.835 4.320 -0.099 0.000 0.240 52 A C 1.728 179.311 177.584 -0.002 0.000 1.053 52 A CA 2.165 54.200 52.037 -0.002 0.000 0.755 52 A CB -0.185 18.818 19.000 0.005 0.000 0.978 52 A HN 2.900 nan 8.150 nan 0.000 0.507 53 G N 0.628 109.429 108.800 0.002 0.000 2.284 53 G HA2 -0.109 3.791 3.960 -0.099 0.000 0.216 53 G HA3 -0.109 3.791 3.960 -0.099 0.000 0.216 53 G C 0.585 175.478 174.900 -0.010 0.000 1.009 53 G CA 0.740 45.840 45.100 -0.001 0.000 0.625 53 G HN 2.167 nan 8.290 nan 0.000 0.501 54 S N 0.418 116.103 115.700 -0.025 0.000 2.503 54 S HA 0.833 5.243 4.470 -0.099 0.000 0.301 54 S C -0.124 174.422 174.600 -0.089 0.000 1.087 54 S CA 1.095 59.264 58.200 -0.052 0.000 1.042 54 S CB 2.095 65.269 63.200 -0.043 0.000 1.043 54 S HN 1.712 nan 8.310 nan 0.000 0.489 55 T N 0.904 115.392 114.554 -0.110 0.000 2.864 55 T HA 0.743 5.033 4.350 -0.099 0.000 0.299 55 T C -1.562 172.982 174.700 -0.260 0.000 1.166 55 T CA -0.812 61.193 62.100 -0.159 0.000 1.007 55 T CB 1.875 70.746 68.868 0.005 0.000 1.219 55 T HN 0.543 nan 8.240 nan 0.000 0.506 56 E N 0.501 120.393 120.200 -0.514 0.000 2.392 56 E HA 0.444 4.734 4.350 -0.099 0.000 0.269 56 E C -0.940 175.482 176.600 -0.296 0.000 0.924 56 E CA -0.996 55.092 56.400 -0.522 0.000 0.784 56 E CB 2.198 31.247 29.700 -1.086 0.000 1.292 56 E HN 0.648 nan 8.360 nan 0.000 0.447 57 K N 0.465 120.796 120.400 -0.116 0.000 2.412 57 K HA 0.302 4.563 4.320 -0.099 0.000 0.281 57 K C 0.777 177.334 176.600 -0.072 0.000 1.027 57 K CA 0.053 56.235 56.287 -0.175 0.000 0.989 57 K CB 0.533 32.990 32.500 -0.072 0.000 0.935 57 K HN 0.569 nan 8.250 nan 0.000 0.475 58 G N 1.410 110.123 108.800 -0.145 0.000 2.580 58 G HA2 -0.069 3.831 3.960 -0.099 0.000 0.225 58 G HA3 -0.069 3.831 3.960 -0.099 0.000 0.225 58 G C 0.100 175.017 174.900 0.029 0.000 1.521 58 G CA -0.244 44.893 45.100 0.062 0.000 1.068 58 G HN 0.648 nan 8.290 nan 0.000 0.564 59 D N -0.366 120.054 120.400 0.033 0.000 2.354 59 D HA 0.038 4.619 4.640 -0.099 0.000 0.209 59 D C 1.061 177.371 176.300 0.017 0.000 1.015 59 D CA 0.578 54.597 54.000 0.030 0.000 0.867 59 D CB 0.537 41.363 40.800 0.043 0.000 0.933 59 D HN 0.401 nan 8.370 nan 0.000 0.520 60 I N -2.084 118.491 120.570 0.008 0.000 2.926 60 I HA 0.293 4.404 4.170 -0.099 0.000 0.295 60 I C -2.648 173.507 176.117 0.062 0.000 1.463 60 I CA -1.675 59.651 61.300 0.043 0.000 0.892 60 I CB 2.029 40.062 38.000 0.055 0.000 1.874 60 I HN -0.360 nan 8.210 nan 0.000 0.620 61 P HA 0.149 nan 4.420 nan 0.000 0.258 61 P C -0.342 177.096 177.300 0.230 0.000 1.416 61 P CA 0.443 63.510 63.100 -0.056 0.000 0.927 61 P CB 0.315 31.800 31.700 -0.359 0.000 1.444 62 D N 0.701 121.236 120.400 0.225 0.000 2.303 62 D HA 0.412 4.992 4.640 -0.099 0.000 0.236 62 D C 0.687 176.978 176.300 -0.014 0.000 1.068 62 D CA 0.404 54.467 54.000 0.105 0.000 0.830 62 D CB 1.343 42.182 40.800 0.065 0.000 1.109 62 D HN 0.156 nan 8.370 nan 0.000 0.496 66 K N 1.308 121.694 120.400 -0.023 0.000 2.258 66 K HA 0.994 5.254 4.320 -0.099 0.000 0.236 66 K C -0.952 175.424 176.600 -0.373 0.000 1.008 66 K CA -0.924 55.230 56.287 -0.222 0.000 0.869 66 K CB 2.150 34.554 32.500 -0.159 0.000 1.171 66 K HN 0.708 nan 8.250 nan 0.000 0.447 67 A N 0.081 122.634 122.820 -0.445 0.000 2.569 67 A HA 0.682 4.942 4.320 -0.099 0.000 0.290 67 A C -1.535 175.914 177.584 -0.226 0.000 1.136 67 A CA -0.590 51.200 52.037 -0.411 0.000 0.710 67 A CB 1.924 20.643 19.000 -0.469 0.000 1.303 67 A HN 0.443 nan 8.150 nan 0.000 0.413 68 S N -0.315 115.282 115.700 -0.173 0.000 2.689 68 S HA 0.540 4.950 4.470 -0.099 0.000 0.274 68 S C -1.113 173.592 174.600 0.176 0.000 1.176 68 S CA -0.498 57.708 58.200 0.010 0.000 1.014 68 S CB 1.033 64.201 63.200 -0.054 0.000 1.071 68 S HN 0.990 nan 8.310 nan 0.000 0.478 69 R N 5.829 126.446 120.500 0.195 0.000 2.346 69 R HA 0.510 4.791 4.340 -0.099 0.000 0.309 69 R C -1.927 174.427 176.300 0.090 0.000 1.119 69 R CA -1.805 54.413 56.100 0.197 0.000 1.112 69 R CB 0.798 31.169 30.300 0.118 0.000 1.132 69 R HN 0.455 nan 8.270 nan 0.000 0.538 70 P HA 0.055 nan 4.420 nan 0.000 0.224 70 P C -0.534 176.786 177.300 0.033 0.000 1.159 70 P CA 0.413 63.538 63.100 0.041 0.000 0.824 70 P CB 0.512 32.231 31.700 0.031 0.000 0.833 71 S N -1.422 114.303 115.700 0.043 0.000 2.689 71 S HA 0.321 4.732 4.470 -0.099 0.000 0.306 71 S C 1.136 175.749 174.600 0.022 0.000 1.104 71 S CA -0.537 57.679 58.200 0.027 0.000 0.973 71 S CB 1.534 64.747 63.200 0.021 0.000 1.121 71 S HN -0.255 nan 8.310 nan 0.000 0.523 72 Q N 1.184 120.987 119.800 0.005 0.000 2.197 72 Q HA -0.208 4.073 4.340 -0.099 0.000 0.211 72 Q C 1.807 177.803 176.000 -0.007 0.000 0.993 72 Q CA 2.422 58.220 55.803 -0.008 0.000 0.883 72 Q CB -0.243 28.482 28.738 -0.021 0.000 0.916 72 Q HN 0.854 nan 8.270 nan 0.000 0.418 73 E N -1.521 118.683 120.200 0.007 0.000 2.431 73 E HA 0.025 4.316 4.350 -0.099 0.000 0.200 73 E C -0.031 176.607 176.600 0.063 0.000 0.995 73 E CA 0.122 56.530 56.400 0.014 0.000 0.915 73 E CB 0.230 29.930 29.700 -0.000 0.000 0.930 73 E HN 0.152 nan 8.360 nan 0.000 0.496 74 Q N 0.298 120.153 119.800 0.091 0.000 2.282 74 Q HA 0.484 4.765 4.340 -0.099 0.000 0.260 74 Q C -1.627 174.530 176.000 0.262 0.000 0.964 74 Q CA -0.725 55.170 55.803 0.153 0.000 0.880 74 Q CB 1.474 30.282 28.738 0.117 0.000 1.286 74 Q HN 0.136 nan 8.270 nan 0.000 0.445 75 F N 0.955 120.985 119.950 0.133 0.000 2.653 75 F HA 0.384 4.850 4.527 -0.101 0.000 0.327 75 F C -1.131 174.910 175.800 0.402 0.000 1.195 75 F CA -0.742 57.377 58.000 0.198 0.000 0.993 75 F CB 1.470 40.580 39.000 0.184 0.000 1.259 75 F HN 0.272 nan 8.300 nan 0.000 0.478 76 S N 6.085 121.730 115.700 -0.092 0.000 2.451 76 S HA 0.604 5.015 4.470 -0.099 0.000 0.301 76 S C -0.786 173.339 174.600 -0.793 0.000 1.116 76 S CA -0.593 57.425 58.200 -0.304 0.000 1.093 76 S CB 1.720 64.782 63.200 -0.230 0.000 1.017 76 S HN 0.595 nan 8.310 nan 0.000 0.482 77 L N 3.300 123.681 121.223 -1.404 0.000 2.464 77 L HA 0.512 4.793 4.340 -0.099 0.000 0.264 77 L C -0.665 175.810 176.870 -0.660 0.000 1.199 77 L CA 0.284 54.454 54.840 -1.117 0.000 0.818 77 L CB 0.126 41.423 42.059 -1.271 0.000 1.102 77 L HN 0.605 nan 8.230 nan 0.000 0.473 78 I N 4.079 124.418 120.570 -0.385 0.000 2.607 78 I HA 0.302 4.413 4.170 -0.099 0.000 0.290 78 I C -1.411 174.636 176.117 -0.116 0.000 1.129 78 I CA -0.649 60.505 61.300 -0.244 0.000 1.042 78 I CB 1.910 39.786 38.000 -0.207 0.000 1.242 78 I HN 0.261 nan 8.210 nan 0.000 0.421 79 L N 6.230 127.381 121.223 -0.119 0.000 2.343 79 L HA 0.362 4.642 4.340 -0.099 0.000 0.278 79 L C 1.136 177.939 176.870 -0.112 0.000 0.996 79 L CA -0.114 54.666 54.840 -0.100 0.000 0.831 79 L CB 1.334 43.340 42.059 -0.089 0.000 1.232 79 L HN 0.631 nan 8.230 nan 0.000 0.413 80 E N 0.319 120.451 120.200 -0.113 0.000 2.201 80 E HA 0.063 4.353 4.350 -0.099 0.000 0.193 80 E C 0.342 176.894 176.600 -0.080 0.000 0.957 80 E CA 0.262 56.607 56.400 -0.091 0.000 0.858 80 E CB 0.571 30.222 29.700 -0.081 0.000 0.816 80 E HN 0.329 nan 8.360 nan 0.000 0.475 81 S N 0.776 116.424 115.700 -0.087 0.000 2.622 81 S HA 0.580 4.990 4.470 -0.099 0.000 0.283 81 S C -0.412 174.139 174.600 -0.081 0.000 1.197 81 S CA -0.308 57.849 58.200 -0.073 0.000 1.146 81 S CB 0.462 63.625 63.200 -0.062 0.000 1.007 81 S HN 0.459 nan 8.310 nan 0.000 0.478 82 A N 3.694 126.471 122.820 -0.071 0.000 2.531 82 A HA 0.528 4.789 4.320 -0.099 0.000 0.236 82 A C 0.888 178.443 177.584 -0.049 0.000 1.062 82 A CA 0.282 52.280 52.037 -0.064 0.000 0.760 82 A CB -0.073 18.902 19.000 -0.043 0.000 0.995 82 A HN 0.945 nan 8.150 nan 0.000 0.501 83 T N -0.936 113.591 114.554 -0.045 0.000 2.883 83 T HA 0.662 4.953 4.350 -0.099 0.000 0.284 83 T C -2.388 172.313 174.700 0.002 0.000 1.041 83 T CA -1.580 60.504 62.100 -0.026 0.000 1.007 83 T CB 1.530 70.376 68.868 -0.037 0.000 1.220 83 T HN 0.219 nan 8.240 nan 0.000 0.552 84 P HA 0.066 nan 4.420 nan 0.000 0.221 84 P C 1.532 178.856 177.300 0.041 0.000 1.150 84 P CA 0.667 63.782 63.100 0.026 0.000 0.800 84 P CB -0.070 31.642 31.700 0.020 0.000 0.787 85 S N -0.225 115.495 115.700 0.035 0.000 2.442 85 S HA -0.157 4.253 4.470 -0.099 0.000 0.236 85 S C 1.579 176.233 174.600 0.090 0.000 1.007 85 S CA 1.050 59.281 58.200 0.052 0.000 0.965 85 S CB -0.741 62.479 63.200 0.034 0.000 0.773 85 S HN 0.408 nan 8.310 nan 0.000 0.504 86 Q N 0.980 120.841 119.800 0.102 0.000 2.360 86 Q HA 0.094 4.374 4.340 -0.099 0.000 0.202 86 Q C -0.176 176.010 176.000 0.312 0.000 0.915 86 Q CA 0.150 56.085 55.803 0.221 0.000 0.943 86 Q CB -0.068 28.742 28.738 0.119 0.000 1.064 86 Q HN 0.380 nan 8.270 nan 0.000 0.511 87 T N 0.935 115.602 114.554 0.188 0.000 2.916 87 T HA 0.286 4.576 4.350 -0.099 0.000 0.303 87 T C 0.148 174.931 174.700 0.139 0.000 1.025 87 T CA -0.011 62.191 62.100 0.171 0.000 1.142 87 T CB 1.128 70.055 68.868 0.099 0.000 0.947 87 T HN 0.180 nan 8.240 nan 0.000 0.544 88 S N 1.469 117.241 115.700 0.121 0.000 2.653 88 S HA 0.372 4.783 4.470 -0.099 0.000 0.264 88 S C -1.833 172.745 174.600 -0.036 0.000 1.070 88 S CA -0.919 57.255 58.200 -0.043 0.000 0.885 88 S CB 0.200 63.222 63.200 -0.296 0.000 1.157 88 S HN 0.632 nan 8.310 nan 0.000 0.479 89 V N 1.954 121.804 119.914 -0.106 0.000 2.435 89 V HA 0.643 4.703 4.120 -0.099 0.000 0.290 89 V C -1.342 174.658 176.094 -0.157 0.000 1.030 89 V CA -0.440 61.831 62.300 -0.050 0.000 0.881 89 V CB 0.707 32.553 31.823 0.038 0.000 0.983 89 V HN 0.753 nan 8.190 nan 0.000 0.445 90 Y N 3.306 123.549 120.300 -0.094 0.000 2.331 90 Y HA 0.649 5.146 4.550 -0.087 0.000 0.334 90 Y C -0.570 175.321 175.900 -0.014 0.000 0.960 90 Y CA -0.594 57.589 58.100 0.139 0.000 1.130 90 Y CB 1.919 40.538 38.460 0.266 0.000 1.164 90 Y HN 0.553 nan 8.280 nan 0.000 0.458 91 F N 2.624 122.879 119.950 0.510 0.000 2.388 91 F HA 0.399 4.866 4.527 -0.101 0.000 0.358 91 F C 0.565 176.471 175.800 0.177 0.000 1.122 91 F CA -0.658 57.571 58.000 0.382 0.000 1.056 91 F CB 0.635 39.872 39.000 0.394 0.000 1.155 91 F HN 0.494 nan 8.300 nan 0.000 0.461 92 c N 3.027 121.514 118.600 -0.189 0.000 2.640 92 c HA 0.841 5.352 4.570 -0.099 0.000 0.330 92 c C 0.161 174.183 174.090 -0.113 0.000 1.416 92 c CA 0.094 56.008 56.329 -0.691 0.000 2.396 92 c CB 0.084 42.205 42.510 -0.648 0.000 2.330 92 c HN 0.993 nan 8.230 nan 0.000 0.704 93 A N 1.874 124.614 122.820 -0.133 0.000 2.590 93 A HA 0.531 4.791 4.320 -0.099 0.000 0.309 93 A C -0.502 177.121 177.584 0.064 0.000 1.039 93 A CA 0.279 52.211 52.037 -0.175 0.000 0.824 93 A CB 0.168 18.931 19.000 -0.395 0.000 1.247 93 A HN 1.636 nan 8.150 nan 0.000 0.394 94 S N 1.203 116.972 115.700 0.114 0.000 2.758 94 S HA 0.986 5.397 4.470 -0.099 0.000 0.292 94 S C 0.234 175.009 174.600 0.292 0.000 1.131 94 S CA 0.082 58.409 58.200 0.212 0.000 0.997 94 S CB 1.840 65.178 63.200 0.229 0.000 1.111 94 S HN 2.614 nan 8.310 nan 0.000 0.552 95 G N -1.528 107.430 108.800 0.263 0.000 2.473 95 G HA2 0.519 4.419 3.960 -0.099 0.000 0.298 95 G HA3 0.519 4.419 3.960 -0.099 0.000 0.298 95 G C -0.642 174.191 174.900 -0.113 0.000 1.575 95 G CA -0.228 44.952 45.100 0.133 0.000 0.846 95 G HN 1.386 nan 8.290 nan 0.000 0.585 96 G N -0.158 108.552 108.800 -0.150 0.000 3.191 96 G HA2 0.768 4.668 3.960 -0.099 0.000 0.309 96 G HA3 0.768 4.668 3.960 -0.099 0.000 0.309 96 G C 0.675 175.526 174.900 -0.082 0.000 1.596 96 G CA 1.264 46.232 45.100 -0.220 0.000 0.955 96 G HN 2.272 nan 8.290 nan 0.000 0.508 97 G N 1.286 110.058 108.800 -0.048 0.000 2.596 97 G HA2 0.056 3.957 3.960 -0.099 0.000 0.258 97 G HA3 0.056 3.957 3.960 -0.099 0.000 0.258 97 G C 1.309 176.189 174.900 -0.034 0.000 1.207 97 G CA 0.502 45.580 45.100 -0.036 0.000 0.954 97 G HN 1.633 nan 8.290 nan 0.000 0.551 98 G N 0.424 109.201 108.800 -0.038 0.000 3.042 98 G HA2 0.428 4.328 3.960 -0.099 0.000 0.212 98 G HA3 0.428 4.328 3.960 -0.099 0.000 0.212 98 G C 0.703 175.562 174.900 -0.069 0.000 1.166 98 G CA 1.609 46.680 45.100 -0.048 0.000 0.767 98 G HN 1.184 nan 8.290 nan 0.000 0.546 99 T N 1.197 115.705 114.554 -0.076 0.000 2.856 99 T HA 0.573 4.863 4.350 -0.099 0.000 0.292 99 T C -0.240 174.384 174.700 -0.127 0.000 0.980 99 T CA -0.157 61.858 62.100 -0.142 0.000 1.091 99 T CB 2.179 70.954 68.868 -0.154 0.000 0.936 99 T HN -0.061 nan 8.240 nan 0.000 0.503 100 L N 2.588 123.705 121.223 -0.177 0.000 2.334 100 L HA 0.614 4.895 4.340 -0.099 0.000 0.276 100 L C -0.813 175.945 176.870 -0.186 0.000 1.014 100 L CA -0.984 53.755 54.840 -0.168 0.000 0.815 100 L CB 1.263 43.158 42.059 -0.274 0.000 1.268 100 L HN 0.653 nan 8.230 nan 0.000 0.428 109 G N 0.125 109.157 108.800 0.385 0.000 2.510 109 G HA2 0.559 4.460 3.960 -0.099 0.000 0.280 109 G HA3 0.559 4.460 3.960 -0.099 0.000 0.280 109 G C 0.406 175.531 174.900 0.375 0.000 1.386 109 G CA -0.177 45.086 45.100 0.272 0.000 1.047 109 G HN 0.987 nan 8.290 nan 0.000 0.527 110 A N -1.972 120.992 122.820 0.239 0.000 2.195 110 A HA 0.608 4.869 4.320 -0.099 0.000 0.210 110 A C 1.138 178.769 177.584 0.079 0.000 1.165 110 A CA 1.214 53.389 52.037 0.230 0.000 0.806 110 A CB -0.394 18.693 19.000 0.146 0.000 0.847 110 A HN 2.375 nan 8.150 nan 0.000 0.482 111 G N -2.195 106.508 108.800 -0.162 0.000 2.528 111 G HA2 0.287 4.188 3.960 -0.099 0.000 0.681 111 G HA3 0.287 4.188 3.960 -0.099 0.000 0.681 111 G C -0.742 174.025 174.900 -0.221 0.000 1.340 111 G CA -0.310 44.413 45.100 -0.628 0.000 0.855 111 G HN 0.404 nan 8.290 nan 0.000 0.649 112 T N 2.288 116.756 114.554 -0.144 0.000 2.864 112 T HA 0.479 4.770 4.350 -0.099 0.000 0.299 112 T C 0.475 175.235 174.700 0.099 0.000 1.011 112 T CA -0.596 61.532 62.100 0.047 0.000 0.975 112 T CB 1.143 70.094 68.868 0.138 0.000 0.962 112 T HN 0.654 nan 8.240 nan 0.000 0.448 113 R N 2.998 123.535 120.500 0.063 0.000 2.491 113 R HA 0.512 4.792 4.340 -0.099 0.000 0.283 113 R C -1.101 175.270 176.300 0.118 0.000 1.072 113 R CA -0.410 55.743 56.100 0.088 0.000 1.048 113 R CB 0.442 30.776 30.300 0.057 0.000 0.983 113 R HN 0.434 nan 8.270 nan 0.000 0.450 114 L N 1.855 123.178 121.223 0.165 0.000 2.455 114 L HA 0.392 4.673 4.340 -0.099 0.000 0.264 114 L C -1.505 175.447 176.870 0.136 0.000 0.968 114 L CA -0.025 54.907 54.840 0.153 0.000 0.827 114 L CB 2.603 44.807 42.059 0.242 0.000 1.317 114 L HN 0.511 nan 8.230 nan 0.000 0.407 115 S N 3.297 119.049 115.700 0.086 0.000 2.672 115 S HA 0.638 5.048 4.470 -0.099 0.000 0.291 115 S C -1.137 173.494 174.600 0.052 0.000 1.145 115 S CA -0.518 57.724 58.200 0.069 0.000 1.013 115 S CB 1.810 65.040 63.200 0.050 0.000 1.017 115 S HN 0.361 nan 8.310 nan 0.000 0.487 116 V N 5.240 125.186 119.914 0.054 0.000 2.275 116 V HA 0.333 4.394 4.120 -0.099 0.000 0.272 116 V C 0.210 176.319 176.094 0.026 0.000 1.028 116 V CA -0.458 61.864 62.300 0.037 0.000 0.810 116 V CB 0.332 32.180 31.823 0.041 0.000 1.043 116 V HN 0.772 nan 8.190 nan 0.000 0.453 117 L N 0.000 121.234 121.223 0.018 0.000 2.949 117 L HA 0.000 4.280 4.340 -0.099 0.000 0.249 117 L CA 0.000 54.848 54.840 0.014 0.000 0.813 117 L CB 0.000 42.065 42.059 0.011 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502