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 3ag1_1_F DATA FIRST_RESID 1 DATA SEQUENCE ASGGGVPTDE EQATGLEREV MLAARKGQDP YNILAPKATS GTKEDPNLVP DATA SEQUENCE SITNKRIVGC ICEEDNSTVI WFWLHKGEAQ RCPSCGTHYK LVPHQLAH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 S N -0.881 114.819 115.700 -0.000 0.000 2.590 2 S HA 0.713 5.183 4.470 0.000 0.000 0.286 2 S C -0.322 174.278 174.600 -0.000 0.000 1.147 2 S CA -0.006 58.193 58.200 -0.000 0.000 0.963 2 S CB 0.803 64.003 63.200 -0.000 0.000 1.124 2 S HN 1.951 nan 8.310 nan 0.000 0.458 3 G N 0.693 109.493 108.800 -0.000 0.000 2.548 3 G HA2 0.823 4.783 3.960 0.000 0.000 0.301 3 G HA3 0.823 4.783 3.960 0.000 0.000 0.301 3 G C -0.201 174.698 174.900 -0.001 0.000 1.349 3 G CA -0.056 45.043 45.100 -0.001 0.000 0.792 3 G HN 1.093 nan 8.290 nan 0.000 0.481 4 G N -2.201 106.598 108.800 -0.001 0.000 3.194 4 G HA2 0.617 4.577 3.960 0.000 0.000 0.160 4 G HA3 0.617 4.577 3.960 0.000 0.000 0.160 4 G C 0.993 175.892 174.900 -0.001 0.000 1.267 4 G CA 0.549 45.648 45.100 -0.001 0.000 0.962 4 G HN 2.302 nan 8.290 nan 0.000 0.612 5 G N -2.359 106.440 108.800 -0.001 0.000 2.176 5 G HA2 -0.111 3.849 3.960 0.000 0.000 0.232 5 G HA3 -0.111 3.849 3.960 0.000 0.000 0.232 5 G C -0.008 174.892 174.900 -0.001 0.000 0.986 5 G CA 0.260 45.359 45.100 -0.001 0.000 0.643 5 G HN 1.226 nan 8.290 nan 0.000 0.522 6 V N 3.285 123.198 119.914 -0.002 0.000 2.370 6 V HA 0.523 4.643 4.120 0.000 0.000 0.279 6 V C -0.980 175.113 176.094 -0.002 0.000 1.029 6 V CA -1.380 60.919 62.300 -0.002 0.000 0.870 6 V CB 1.317 33.139 31.823 -0.002 0.000 0.984 6 V HN 0.289 nan 8.190 nan 0.000 0.451 7 P HA 0.261 nan 4.420 nan 0.000 0.272 7 P C -0.084 177.215 177.300 -0.003 0.000 1.230 7 P CA -0.109 62.990 63.100 -0.002 0.000 0.788 7 P CB 0.453 32.152 31.700 -0.003 0.000 0.949 8 T N -2.501 112.052 114.554 -0.002 0.000 2.927 8 T HA 0.215 4.565 4.350 0.000 0.000 0.281 8 T C 0.825 175.523 174.700 -0.003 0.000 0.998 8 T CA -0.614 61.484 62.100 -0.002 0.000 1.019 8 T CB 0.867 69.734 68.868 -0.002 0.000 1.061 8 T HN 0.191 nan 8.240 nan 0.000 0.518 9 D N 0.287 120.685 120.400 -0.003 0.000 2.104 9 D HA -0.120 4.520 4.640 0.000 0.000 0.194 9 D C 1.869 178.167 176.300 -0.004 0.000 0.994 9 D CA 1.562 55.560 54.000 -0.004 0.000 0.830 9 D CB -0.334 40.463 40.800 -0.004 0.000 0.959 9 D HN 0.840 nan 8.370 nan 0.000 0.452 10 E N 1.406 121.604 120.200 -0.002 0.000 2.108 10 E HA -0.245 4.105 4.350 0.000 0.000 0.203 10 E C 1.734 178.334 176.600 -0.002 0.000 1.022 10 E CA 1.700 58.099 56.400 -0.001 0.000 0.823 10 E CB -0.176 29.524 29.700 -0.001 0.000 0.744 10 E HN 0.366 nan 8.360 nan 0.000 0.456 11 E N -0.881 119.318 120.200 -0.002 0.000 2.152 11 E HA -0.129 4.221 4.350 0.000 0.000 0.192 11 E C 1.899 178.497 176.600 -0.003 0.000 0.983 11 E CA 1.191 57.589 56.400 -0.002 0.000 0.818 11 E CB 0.045 29.744 29.700 -0.002 0.000 0.758 11 E HN 0.358 nan 8.360 nan 0.000 0.467 12 Q N -0.413 119.385 119.800 -0.004 0.000 2.210 12 Q HA 0.249 4.589 4.340 0.000 0.000 0.252 12 Q C -0.125 175.871 176.000 -0.007 0.000 0.811 12 Q CA -0.035 55.765 55.803 -0.005 0.000 0.953 12 Q CB 0.798 29.533 28.738 -0.005 0.000 1.136 12 Q HN 0.121 nan 8.270 nan 0.000 0.491 13 A N 0.553 123.369 122.820 -0.008 0.000 2.483 13 A HA 0.395 4.715 4.320 0.000 0.000 0.238 13 A C 0.164 177.741 177.584 -0.012 0.000 1.070 13 A CA 0.725 52.756 52.037 -0.011 0.000 0.770 13 A CB 0.691 19.684 19.000 -0.011 0.000 1.008 13 A HN 0.272 nan 8.150 nan 0.000 0.497 14 T N -0.193 114.351 114.554 -0.016 0.000 2.716 14 T HA 0.626 4.976 4.350 0.000 0.000 0.286 14 T C 0.953 175.637 174.700 -0.026 0.000 1.052 14 T CA 1.015 63.105 62.100 -0.016 0.000 1.024 14 T CB 0.561 69.421 68.868 -0.013 0.000 1.349 14 T HN 2.465 nan 8.240 nan 0.000 0.525 15 G N 1.217 110.002 108.800 -0.025 0.000 2.629 15 G HA2 -0.290 3.670 3.960 0.000 0.000 0.335 15 G HA3 -0.290 3.670 3.960 0.000 0.000 0.335 15 G C 1.025 175.887 174.900 -0.062 0.000 1.347 15 G CA 0.911 45.989 45.100 -0.037 0.000 0.979 15 G HN 0.975 nan 8.290 nan 0.000 0.534 16 L N 0.919 122.079 121.223 -0.105 0.000 2.079 16 L HA -0.012 4.328 4.340 0.000 0.000 0.210 16 L C 2.764 179.536 176.870 -0.163 0.000 1.081 16 L CA 3.085 57.807 54.840 -0.196 0.000 0.752 16 L CB -0.615 41.279 42.059 -0.276 0.000 0.896 16 L HN 0.810 nan 8.230 nan 0.000 0.433 17 E N -0.716 119.423 120.200 -0.101 0.000 2.077 17 E HA -0.299 4.051 4.350 0.000 0.000 0.193 17 E C 2.420 178.993 176.600 -0.046 0.000 0.989 17 E CA 1.206 57.564 56.400 -0.069 0.000 0.800 17 E CB -0.139 29.533 29.700 -0.048 0.000 0.746 17 E HN 0.472 nan 8.360 nan 0.000 0.452 18 R N 0.482 120.961 120.500 -0.036 0.000 2.073 18 R HA -0.150 4.190 4.340 0.000 0.000 0.234 18 R C 2.243 178.542 176.300 -0.003 0.000 1.134 18 R CA 1.785 57.876 56.100 -0.016 0.000 0.952 18 R CB -0.049 30.245 30.300 -0.011 0.000 0.850 18 R HN 0.228 nan 8.270 nan 0.000 0.433 19 E N -0.390 119.806 120.200 -0.007 0.000 2.085 19 E HA -0.190 4.160 4.350 0.000 0.000 0.194 19 E C 1.971 178.619 176.600 0.080 0.000 0.994 19 E CA 1.646 58.074 56.400 0.047 0.000 0.801 19 E CB 0.041 29.786 29.700 0.075 0.000 0.743 19 E HN 0.179 nan 8.360 nan 0.000 0.453 20 V N 1.399 121.329 119.914 0.027 0.000 2.295 20 V HA -0.301 3.819 4.120 0.000 0.000 0.246 20 V C 2.383 178.506 176.094 0.048 0.000 1.049 20 V CA 1.870 64.211 62.300 0.068 0.000 1.024 20 V CB -0.411 31.418 31.823 0.009 0.000 0.648 20 V HN 0.362 nan 8.190 nan 0.000 0.447 21 M N -0.684 118.928 119.600 0.020 0.000 2.080 21 M HA -0.205 4.275 4.480 0.000 0.000 0.260 21 M C 2.108 178.419 176.300 0.019 0.000 1.068 21 M CA 2.064 57.374 55.300 0.015 0.000 1.109 21 M CB -0.165 32.438 32.600 0.005 0.000 1.342 21 M HN 0.270 nan 8.290 nan 0.000 0.405 22 L N -0.302 120.933 121.223 0.020 0.000 2.056 22 L HA -0.127 4.213 4.340 0.000 0.000 0.207 22 L C 2.753 179.633 176.870 0.017 0.000 1.078 22 L CA 1.114 55.963 54.840 0.015 0.000 0.749 22 L CB -1.019 41.047 42.059 0.012 0.000 0.901 22 L HN 0.382 nan 8.230 nan 0.000 0.433 23 A N 0.175 123.015 122.820 0.035 0.000 1.933 23 A HA -0.151 4.169 4.320 0.000 0.000 0.218 23 A C 2.531 180.130 177.584 0.025 0.000 1.175 23 A CA 1.652 53.707 52.037 0.030 0.000 0.628 23 A CB -0.637 18.396 19.000 0.055 0.000 0.814 23 A HN 0.399 nan 8.150 nan 0.000 0.444 24 A N -0.253 122.586 122.820 0.033 0.000 1.933 24 A HA -0.176 4.144 4.320 0.000 0.000 0.218 24 A C 2.233 179.826 177.584 0.015 0.000 1.175 24 A CA 1.718 53.770 52.037 0.025 0.000 0.628 24 A CB -0.482 18.534 19.000 0.026 0.000 0.814 24 A HN 0.573 nan 8.150 nan 0.000 0.444 25 R N 0.048 120.555 120.500 0.012 0.000 2.115 25 R HA -0.068 4.272 4.340 0.000 0.000 0.230 25 R C 1.143 177.445 176.300 0.003 0.000 1.111 25 R CA 1.553 57.657 56.100 0.007 0.000 0.976 25 R CB -0.176 30.127 30.300 0.005 0.000 0.870 25 R HN 0.423 nan 8.270 nan 0.000 0.445 26 K N -0.267 120.134 120.400 0.001 0.000 2.546 26 K HA 0.101 4.421 4.320 0.000 0.000 0.198 26 K C 0.516 177.117 176.600 0.000 0.000 1.028 26 K CA 0.484 56.770 56.287 -0.002 0.000 1.150 26 K CB 0.374 32.868 32.500 -0.009 0.000 0.876 26 K HN 0.448 nan 8.250 nan 0.000 0.508 27 G N 1.811 110.613 108.800 0.004 0.000 2.296 27 G HA2 -0.330 3.630 3.960 0.000 0.000 0.282 27 G HA3 -0.330 3.630 3.960 0.000 0.000 0.282 27 G C -0.270 174.633 174.900 0.005 0.000 1.014 27 G CA 0.430 45.534 45.100 0.006 0.000 0.812 27 G HN 0.409 nan 8.290 nan 0.000 0.508 28 Q N -0.947 118.855 119.800 0.004 0.000 2.215 28 Q HA 0.564 4.904 4.340 0.000 0.000 0.256 28 Q C -0.596 175.408 176.000 0.007 0.000 0.972 28 Q CA -0.655 55.148 55.803 -0.001 0.000 0.889 28 Q CB 1.376 30.107 28.738 -0.011 0.000 1.281 28 Q HN 0.149 nan 8.270 nan 0.000 0.456 29 D N 0.657 121.054 120.400 -0.005 0.000 2.772 29 D HA 0.195 4.835 4.640 0.000 0.000 0.326 29 D C -1.874 174.398 176.300 -0.048 0.000 1.207 29 D CA -1.618 52.384 54.000 0.004 0.000 0.777 29 D CB 0.745 41.552 40.800 0.011 0.000 1.169 29 D HN 0.253 nan 8.370 nan 0.000 0.506 30 P HA -0.113 nan 4.420 nan 0.000 0.225 30 P C 0.422 177.378 177.300 -0.573 0.000 1.148 30 P CA 0.771 63.670 63.100 -0.334 0.000 0.779 30 P CB 0.024 31.468 31.700 -0.426 0.000 0.780 31 Y N -0.512 119.795 120.300 0.013 0.000 2.658 31 Y HA 0.254 4.804 4.550 0.000 0.000 0.276 31 Y C 0.701 176.606 175.900 0.008 0.000 1.167 31 Y CA -0.540 57.566 58.100 0.011 0.000 1.230 31 Y CB -0.559 37.906 38.460 0.008 0.000 1.144 31 Y HN -0.112 nan 8.280 nan 0.000 0.529 32 N N 0.729 119.465 118.700 0.061 0.000 2.740 32 N HA -0.244 4.496 4.740 0.000 0.000 0.248 32 N C 0.694 176.238 175.510 0.057 0.000 1.062 32 N CA 0.834 53.910 53.050 0.043 0.000 0.704 32 N CB -1.221 37.284 38.487 0.030 0.000 0.968 32 N HN 0.505 nan 8.380 nan 0.000 0.547 33 I N -0.267 120.343 120.570 0.067 0.000 2.716 33 I HA -0.044 4.126 4.170 0.000 0.000 0.259 33 I C 1.127 177.266 176.117 0.036 0.000 1.172 33 I CA 0.877 62.210 61.300 0.054 0.000 1.478 33 I CB 0.177 38.214 38.000 0.062 0.000 1.104 33 I HN 0.121 nan 8.210 nan 0.000 0.439 34 L N 0.228 121.469 121.223 0.031 0.000 2.352 34 L HA 0.571 4.911 4.340 0.000 0.000 0.269 34 L C 0.273 177.155 176.870 0.019 0.000 1.034 34 L CA -0.887 53.966 54.840 0.022 0.000 0.806 34 L CB 1.042 43.112 42.059 0.019 0.000 1.244 34 L HN -0.087 nan 8.230 nan 0.000 0.447 35 A N 2.174 125.004 122.820 0.017 0.000 2.409 35 A HA 0.557 4.877 4.320 0.000 0.000 0.262 35 A C -2.098 175.495 177.584 0.016 0.000 1.113 35 A CA -1.075 50.971 52.037 0.015 0.000 0.790 35 A CB -0.607 18.401 19.000 0.013 0.000 1.046 35 A HN 0.502 nan 8.150 nan 0.000 0.496 36 P HA 0.273 nan 4.420 nan 0.000 0.271 36 P C -0.633 176.680 177.300 0.022 0.000 1.216 36 P CA -0.382 62.731 63.100 0.021 0.000 0.776 36 P CB 0.632 32.349 31.700 0.028 0.000 0.881 37 K N 1.754 122.165 120.400 0.017 0.000 2.249 37 K HA 0.493 4.813 4.320 0.000 0.000 0.280 37 K C -0.027 176.581 176.600 0.013 0.000 1.033 37 K CA -0.268 56.027 56.287 0.013 0.000 0.946 37 K CB 0.312 32.816 32.500 0.007 0.000 1.005 37 K HN 0.586 nan 8.250 nan 0.000 0.469 38 A N 2.870 125.696 122.820 0.010 0.000 2.407 38 A HA 0.301 4.621 4.320 0.000 0.000 0.248 38 A C 0.406 177.979 177.584 -0.018 0.000 1.082 38 A CA 0.033 52.069 52.037 -0.002 0.000 0.785 38 A CB -0.183 18.815 19.000 -0.004 0.000 1.020 38 A HN 0.906 nan 8.150 nan 0.000 0.489 39 T N -1.130 113.401 114.554 -0.038 0.000 2.865 39 T HA 0.340 4.690 4.350 0.000 0.000 0.302 39 T C 1.450 176.121 174.700 -0.048 0.000 1.078 39 T CA 0.261 62.337 62.100 -0.041 0.000 0.942 39 T CB 0.146 68.985 68.868 -0.048 0.000 1.387 39 T HN 1.172 nan 8.240 nan 0.000 0.557 40 S N -0.969 114.704 115.700 -0.045 0.000 2.447 40 S HA 0.207 4.677 4.470 0.000 0.000 0.233 40 S C 2.002 176.572 174.600 -0.050 0.000 1.006 40 S CA 0.574 58.750 58.200 -0.040 0.000 0.957 40 S CB -1.313 61.867 63.200 -0.035 0.000 0.773 40 S HN 2.100 nan 8.310 nan 0.000 0.507 41 G N 1.621 110.375 108.800 -0.076 0.000 2.155 41 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 41 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 41 G C 0.267 175.179 174.900 0.020 0.000 0.983 41 G CA 0.625 45.666 45.100 -0.098 0.000 0.676 41 G HN 1.163 nan 8.290 nan 0.000 0.528 42 T N -2.662 111.870 114.554 -0.036 0.000 2.754 42 T HA 0.483 4.833 4.350 0.000 0.000 0.286 42 T C 1.477 175.917 174.700 -0.434 0.000 0.997 42 T CA 0.553 62.591 62.100 -0.103 0.000 0.982 42 T CB 1.435 70.239 68.868 -0.107 0.000 1.027 42 T HN 0.272 nan 8.240 nan 0.000 0.529 43 K N 0.148 120.049 120.400 -0.830 0.000 2.103 43 K HA -0.194 4.126 4.320 0.000 0.000 0.207 43 K C 1.698 178.092 176.600 -0.343 0.000 1.048 43 K CA 1.921 57.687 56.287 -0.868 0.000 0.930 43 K CB -0.140 32.029 32.500 -0.551 0.000 0.716 43 K HN 0.710 nan 8.250 nan 0.000 0.444 44 E N 0.070 120.138 120.200 -0.221 0.000 2.340 44 E HA -0.035 4.315 4.350 0.000 0.000 0.194 44 E C -0.023 176.520 176.600 -0.094 0.000 0.996 44 E CA 0.614 56.941 56.400 -0.122 0.000 0.869 44 E CB 0.285 29.934 29.700 -0.086 0.000 0.835 44 E HN 0.184 nan 8.360 nan 0.000 0.493 45 D N 1.027 121.365 120.400 -0.105 0.000 2.634 45 D HA 0.133 4.773 4.640 0.000 0.000 0.318 45 D C -2.591 173.663 176.300 -0.076 0.000 1.226 45 D CA -2.705 51.251 54.000 -0.073 0.000 0.899 45 D CB 0.499 41.263 40.800 -0.060 0.000 1.025 45 D HN -0.104 nan 8.370 nan 0.000 0.501 46 P HA 0.113 nan 4.420 nan 0.000 0.274 46 P C -0.190 177.073 177.300 -0.062 0.000 1.246 46 P CA -0.465 62.606 63.100 -0.048 0.000 0.795 46 P CB 0.884 32.592 31.700 0.013 0.000 1.006 47 N N 1.154 119.772 118.700 -0.136 0.000 2.497 47 N HA 0.138 4.878 4.740 0.000 0.000 0.268 47 N C -0.438 175.103 175.510 0.052 0.000 1.171 47 N CA -0.133 52.876 53.050 -0.070 0.000 0.948 47 N CB 0.234 38.625 38.487 -0.161 0.000 1.069 47 N HN 0.291 nan 8.380 nan 0.000 0.460 48 L N 2.741 123.997 121.223 0.055 0.000 2.282 48 L HA 0.381 4.721 4.340 0.000 0.000 0.288 48 L C -0.035 176.882 176.870 0.079 0.000 1.033 48 L CA -0.703 54.176 54.840 0.066 0.000 0.807 48 L CB 1.429 43.511 42.059 0.037 0.000 1.209 48 L HN 0.184 nan 8.230 nan 0.000 0.423 49 V N 6.278 126.243 119.914 0.086 0.000 2.326 49 V HA 0.385 4.505 4.120 0.000 0.000 0.281 49 V C -2.051 174.059 176.094 0.028 0.000 1.015 49 V CA -1.533 60.808 62.300 0.068 0.000 0.823 49 V CB 1.688 33.562 31.823 0.086 0.000 1.009 49 V HN 0.626 nan 8.190 nan 0.000 0.436 50 P HA 0.394 nan 4.420 nan 0.000 0.274 50 P C -0.491 176.796 177.300 -0.021 0.000 1.237 50 P CA -0.089 63.007 63.100 -0.006 0.000 0.793 50 P CB 1.208 32.903 31.700 -0.008 0.000 0.977 51 S N 0.251 115.925 115.700 -0.043 0.000 2.565 51 S HA 0.459 4.929 4.470 0.000 0.000 0.269 51 S C 0.309 174.872 174.600 -0.062 0.000 1.153 51 S CA -0.764 57.408 58.200 -0.046 0.000 0.835 51 S CB 0.483 63.656 63.200 -0.046 0.000 1.122 51 S HN 0.398 nan 8.310 nan 0.000 0.462 52 I N 0.812 121.378 120.570 -0.007 0.000 3.956 52 I HA 0.350 4.520 4.170 0.000 0.000 0.333 52 I C 0.682 176.865 176.117 0.109 0.000 1.302 52 I CA -0.059 61.287 61.300 0.078 0.000 1.122 52 I CB -0.164 37.895 38.000 0.098 0.000 1.013 52 I HN 0.631 nan 8.210 nan 0.000 0.405 53 T N -2.735 111.826 114.554 0.011 0.000 2.598 53 T HA 0.386 4.736 4.350 0.000 0.000 0.254 53 T C 0.405 175.073 174.700 -0.054 0.000 0.889 53 T CA -0.616 61.506 62.100 0.036 0.000 1.091 53 T CB 0.933 69.830 68.868 0.048 0.000 1.437 53 T HN -0.023 nan 8.240 nan 0.000 0.542 54 N N 1.139 119.832 118.700 -0.011 0.000 2.268 54 N HA 0.256 4.996 4.740 0.000 0.000 0.204 54 N C -0.517 174.990 175.510 -0.005 0.000 1.124 54 N CA -0.092 52.951 53.050 -0.013 0.000 0.838 54 N CB -0.112 38.394 38.487 0.032 0.000 0.994 54 N HN 0.702 nan 8.380 nan 0.000 0.489 55 K N -1.168 119.222 120.400 -0.018 0.000 2.578 55 K HA 0.545 4.865 4.320 0.000 0.000 0.269 55 K C -1.146 175.553 176.600 0.165 0.000 0.941 55 K CA -0.990 55.279 56.287 -0.029 0.000 0.847 55 K CB 2.425 34.769 32.500 -0.261 0.000 1.397 55 K HN -0.144 nan 8.250 nan 0.000 0.422 56 R N 1.957 122.574 120.500 0.195 0.000 2.668 56 R HA 0.457 4.797 4.340 0.000 0.000 0.272 56 R C -1.364 174.853 176.300 -0.139 0.000 1.019 56 R CA -0.731 55.432 56.100 0.105 0.000 0.894 56 R CB 1.646 31.941 30.300 -0.008 0.000 1.228 56 R HN 0.762 nan 8.270 nan 0.000 0.460 57 I N 3.504 123.772 120.570 -0.503 0.000 2.416 57 I HA 0.182 4.352 4.170 0.000 0.000 0.288 57 I C -0.246 175.581 176.117 -0.482 0.000 1.051 57 I CA -0.448 60.405 61.300 -0.746 0.000 1.375 57 I CB 1.510 38.959 38.000 -0.918 0.000 1.407 57 I HN 0.255 nan 8.210 nan 0.000 0.516 58 V N 5.582 125.088 119.914 -0.680 0.000 2.547 58 V HA 0.587 4.707 4.120 0.000 0.000 0.299 58 V C 0.533 176.208 176.094 -0.698 0.000 1.040 58 V CA -0.519 61.317 62.300 -0.772 0.000 0.913 58 V CB 1.681 32.688 31.823 -1.359 0.000 0.992 58 V HN 0.879 nan 8.190 nan 0.000 0.449 59 G N 2.026 110.500 108.800 -0.542 0.000 2.417 59 G HA2 0.482 4.442 3.960 0.000 0.000 0.320 59 G HA3 0.482 4.442 3.960 0.000 0.000 0.320 59 G C -0.856 173.655 174.900 -0.648 0.000 1.204 59 G CA -0.327 44.206 45.100 -0.945 0.000 0.923 59 G HN 0.827 nan 8.290 nan 0.000 0.466 60 C N 4.583 123.589 119.300 -0.490 0.000 2.281 60 C HA 0.595 5.055 4.460 0.000 0.000 0.325 60 C C 0.401 175.269 174.990 -0.204 0.000 1.282 60 C CA -0.931 57.975 59.018 -0.187 0.000 1.640 60 C CB -0.839 26.937 27.740 0.061 0.000 2.288 60 C HN 0.599 nan 8.230 nan 0.000 0.507 61 I N 7.617 128.103 120.570 -0.140 0.000 2.256 61 I HA 0.141 4.311 4.170 0.000 0.000 0.294 61 I C 1.235 177.326 176.117 -0.043 0.000 1.127 61 I CA -0.247 60.987 61.300 -0.109 0.000 1.247 61 I CB 0.331 38.275 38.000 -0.094 0.000 1.460 61 I HN 0.781 nan 8.210 nan 0.000 0.511 62 C N 3.523 122.801 119.300 -0.037 0.000 2.422 62 C HA -0.057 4.403 4.460 0.000 0.000 0.279 62 C C 1.107 176.093 174.990 -0.007 0.000 1.305 62 C CA 0.603 59.618 59.018 -0.005 0.000 1.757 62 C CB -1.180 26.554 27.740 -0.011 0.000 1.962 62 C HN 0.635 nan 8.230 nan 0.000 0.499 63 E N -0.157 120.034 120.200 -0.016 0.000 2.308 63 E HA 0.208 4.558 4.350 0.000 0.000 0.275 63 E C -0.917 175.674 176.600 -0.016 0.000 0.890 63 E CA -0.423 55.969 56.400 -0.013 0.000 0.754 63 E CB 1.408 31.101 29.700 -0.012 0.000 1.207 63 E HN 0.319 nan 8.360 nan 0.000 0.426 64 E N 2.096 122.289 120.200 -0.012 0.000 2.652 64 E HA -0.170 4.180 4.350 0.000 0.000 0.255 64 E C -0.534 176.059 176.600 -0.012 0.000 0.952 64 E CA 0.810 57.203 56.400 -0.011 0.000 0.947 64 E CB 0.130 29.825 29.700 -0.008 0.000 0.912 64 E HN 0.469 nan 8.360 nan 0.000 0.489 65 D N 1.442 121.834 120.400 -0.013 0.000 2.911 65 D HA -0.192 4.448 4.640 0.000 0.000 0.199 65 D C -0.482 175.810 176.300 -0.013 0.000 1.041 65 D CA 0.718 54.712 54.000 -0.011 0.000 1.013 65 D CB -1.230 39.566 40.800 -0.007 0.000 1.093 65 D HN 0.500 nan 8.370 nan 0.000 0.431 66 N N 0.262 118.950 118.700 -0.019 0.000 2.237 66 N HA 0.030 4.770 4.740 0.000 0.000 0.245 66 N C 1.347 176.845 175.510 -0.020 0.000 1.239 66 N CA 1.173 54.210 53.050 -0.022 0.000 0.842 66 N CB 0.544 39.010 38.487 -0.035 0.000 1.089 66 N HN 0.304 nan 8.380 nan 0.000 0.454 67 S N -1.241 114.452 115.700 -0.012 0.000 2.517 67 S HA 0.095 4.565 4.470 0.000 0.000 0.214 67 S C 0.584 175.183 174.600 -0.001 0.000 0.991 67 S CA -0.062 58.136 58.200 -0.003 0.000 0.906 67 S CB 0.245 63.448 63.200 0.006 0.000 0.789 67 S HN 0.418 nan 8.310 nan 0.000 0.513 68 T N 2.979 117.524 114.554 -0.014 0.000 2.767 68 T HA 0.579 4.929 4.350 0.000 0.000 0.284 68 T C -0.504 174.144 174.700 -0.087 0.000 0.973 68 T CA -0.406 61.685 62.100 -0.014 0.000 0.996 68 T CB 1.568 70.434 68.868 -0.003 0.000 0.927 68 T HN 0.085 nan 8.240 nan 0.000 0.456 69 V N 5.175 124.996 119.914 -0.156 0.000 2.481 69 V HA 0.391 4.511 4.120 0.000 0.000 0.286 69 V C 0.168 175.895 176.094 -0.611 0.000 1.042 69 V CA -0.973 61.041 62.300 -0.477 0.000 0.928 69 V CB 1.199 32.551 31.823 -0.785 0.000 0.986 69 V HN 0.708 nan 8.190 nan 0.000 0.462 70 I N 3.783 124.043 120.570 -0.516 0.000 2.312 70 I HA 0.300 4.470 4.170 0.000 0.000 0.291 70 I C -0.465 175.451 176.117 -0.336 0.000 1.031 70 I CA -0.354 60.796 61.300 -0.250 0.000 1.293 70 I CB 0.781 38.745 38.000 -0.061 0.000 1.403 70 I HN 0.679 nan 8.210 nan 0.000 0.484 71 W N 8.339 129.657 121.300 0.030 0.000 2.520 71 W HA 0.599 5.259 4.660 0.000 0.000 0.323 71 W C -0.328 176.195 176.519 0.007 0.000 1.062 71 W CA -0.599 56.682 57.345 -0.107 0.000 1.215 71 W CB 1.356 30.720 29.460 -0.159 0.000 1.340 71 W HN 0.356 nan 8.180 nan 0.000 0.516 72 F N -0.305 119.642 119.950 -0.005 0.000 2.688 72 F HA 0.502 5.029 4.527 0.000 0.000 0.308 72 F C -1.253 174.475 175.800 -0.121 0.000 1.117 72 F CA -2.529 55.453 58.000 -0.029 0.000 0.976 72 F CB 0.481 39.490 39.000 0.016 0.000 1.291 72 F HN 0.262 nan 8.300 nan 0.000 0.439 73 W N 3.757 125.117 121.300 0.100 0.000 2.308 73 W HA 0.462 5.122 4.660 0.000 0.000 0.324 73 W C -0.420 176.117 176.519 0.029 0.000 1.387 73 W CA -0.255 57.063 57.345 -0.044 0.000 1.250 73 W CB 0.976 30.413 29.460 -0.039 0.000 1.257 73 W HN 0.514 nan 8.180 nan 0.000 0.554 74 L N 6.080 127.372 121.223 0.115 0.000 2.264 74 L HA 0.336 4.676 4.340 0.000 0.000 0.289 74 L C -0.118 176.745 176.870 -0.011 0.000 1.044 74 L CA -0.442 54.488 54.840 0.150 0.000 0.807 74 L CB -0.051 42.058 42.059 0.083 0.000 1.192 74 L HN 0.364 nan 8.230 nan 0.000 0.425 75 H N 3.299 122.484 119.070 0.191 0.000 2.525 75 H HA 0.256 4.812 4.556 0.000 0.000 0.340 75 H C -0.504 174.877 175.328 0.088 0.000 1.168 75 H CA -0.872 55.246 56.048 0.118 0.000 1.247 75 H CB 1.547 31.361 29.762 0.087 0.000 1.568 75 H HN 0.533 nan 8.280 nan 0.000 0.536 76 K N 0.902 121.397 120.400 0.159 0.000 2.489 76 K HA 0.228 4.548 4.320 0.000 0.000 0.278 76 K C 0.324 176.990 176.600 0.110 0.000 1.000 76 K CA 0.820 57.165 56.287 0.097 0.000 1.012 76 K CB 0.148 32.684 32.500 0.059 0.000 0.903 76 K HN 0.938 nan 8.250 nan 0.000 0.485 77 G N 2.406 111.259 108.800 0.088 0.000 2.250 77 G HA2 -0.150 3.810 3.960 0.000 0.000 0.252 77 G HA3 -0.150 3.810 3.960 0.000 0.000 0.252 77 G C -1.202 173.748 174.900 0.084 0.000 1.325 77 G CA -0.593 44.555 45.100 0.080 0.000 1.091 77 G HN 0.698 nan 8.290 nan 0.000 0.476 78 E N 0.475 120.724 120.200 0.081 0.000 2.408 78 E HA 0.511 4.861 4.350 0.000 0.000 0.259 78 E C 0.989 177.660 176.600 0.119 0.000 1.110 78 E CA 0.025 56.476 56.400 0.084 0.000 0.929 78 E CB 0.840 30.582 29.700 0.070 0.000 0.971 78 E HN 1.168 nan 8.360 nan 0.000 0.438 79 A N 3.164 126.062 122.820 0.129 0.000 2.561 79 A HA -0.019 4.301 4.320 0.000 0.000 0.234 79 A C -0.248 177.452 177.584 0.193 0.000 1.055 79 A CA 0.514 52.659 52.037 0.181 0.000 0.756 79 A CB 0.216 19.338 19.000 0.203 0.000 0.986 79 A HN 0.637 nan 8.150 nan 0.000 0.505 80 Q N 0.597 120.527 119.800 0.217 0.000 2.378 80 Q HA 0.648 4.988 4.340 0.000 0.000 0.276 80 Q C -0.634 175.416 176.000 0.083 0.000 1.083 80 Q CA -0.780 55.111 55.803 0.146 0.000 0.856 80 Q CB 1.880 30.730 28.738 0.187 0.000 1.383 80 Q HN 0.777 nan 8.270 nan 0.000 0.458 81 R N -0.260 120.175 120.500 -0.109 0.000 2.778 81 R HA 0.437 4.777 4.340 0.000 0.000 0.277 81 R C -0.848 175.237 176.300 -0.359 0.000 0.977 81 R CA -0.767 55.192 56.100 -0.234 0.000 0.950 81 R CB 1.681 31.769 30.300 -0.352 0.000 1.165 81 R HN 0.679 nan 8.270 nan 0.000 0.474 82 C N 3.803 122.982 119.300 -0.201 0.000 2.634 82 C HA 0.147 4.607 4.460 0.000 0.000 0.418 82 C C -0.985 173.806 174.990 -0.332 0.000 1.373 82 C CA -1.455 57.353 59.018 -0.350 0.000 1.756 82 C CB 0.043 27.843 27.740 0.099 0.000 2.589 82 C HN 0.654 nan 8.230 nan 0.000 0.602 83 P HA -0.077 nan 4.420 nan 0.000 0.225 83 P C 1.408 178.635 177.300 -0.121 0.000 1.148 83 P CA 1.624 64.591 63.100 -0.222 0.000 0.779 83 P CB 0.058 31.649 31.700 -0.180 0.000 0.780 84 S N -0.722 114.922 115.700 -0.093 0.000 2.452 84 S HA -0.040 4.430 4.470 0.000 0.000 0.225 84 S C 1.851 176.425 174.600 -0.043 0.000 1.057 84 S CA 0.924 59.093 58.200 -0.052 0.000 0.949 84 S CB -0.897 62.284 63.200 -0.032 0.000 0.836 84 S HN 0.323 nan 8.310 nan 0.000 0.518 85 C N 0.204 119.483 119.300 -0.034 0.000 3.038 85 C HA 0.748 5.208 4.460 0.000 0.000 0.279 85 C C 1.961 176.925 174.990 -0.043 0.000 1.276 85 C CA 0.062 59.066 59.018 -0.024 0.000 1.697 85 C CB -0.656 27.082 27.740 -0.002 0.000 2.032 85 C HN 0.956 nan 8.230 nan 0.000 0.636 86 G N 1.652 110.404 108.800 -0.081 0.000 2.184 86 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 86 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 86 G C 0.309 175.090 174.900 -0.198 0.000 0.975 86 G CA 1.141 46.157 45.100 -0.140 0.000 0.642 86 G HN 1.314 nan 8.290 nan 0.000 0.536 87 T N -0.742 113.761 114.554 -0.086 0.000 2.900 87 T HA 0.458 4.808 4.350 0.000 0.000 0.307 87 T C 0.403 174.960 174.700 -0.238 0.000 1.065 87 T CA 0.399 62.432 62.100 -0.110 0.000 1.105 87 T CB 0.650 69.464 68.868 -0.090 0.000 0.979 87 T HN 0.408 nan 8.240 nan 0.000 0.544 88 H N 1.181 120.112 119.070 -0.230 0.000 2.467 88 H HA 0.559 5.115 4.556 0.000 0.000 0.331 88 H C -1.032 174.060 175.328 -0.393 0.000 1.120 88 H CA -0.132 55.816 56.048 -0.168 0.000 1.270 88 H CB 0.755 30.462 29.762 -0.092 0.000 1.466 88 H HN 0.643 nan 8.280 nan 0.000 0.504 89 Y N 0.551 120.965 120.300 0.190 0.000 2.492 89 Y HA 0.358 4.908 4.550 0.000 0.000 0.346 89 Y C -0.245 175.742 175.900 0.146 0.000 0.997 89 Y CA -0.923 57.271 58.100 0.157 0.000 1.025 89 Y CB 2.032 40.612 38.460 0.200 0.000 1.263 89 Y HN 0.436 nan 8.280 nan 0.000 0.454 90 K N 2.762 123.303 120.400 0.236 0.000 2.443 90 K HA 0.520 4.840 4.320 0.000 0.000 0.252 90 K C -1.827 174.853 176.600 0.134 0.000 0.933 90 K CA -0.922 55.465 56.287 0.167 0.000 0.792 90 K CB 1.725 34.288 32.500 0.105 0.000 1.185 90 K HN 0.664 nan 8.250 nan 0.000 0.425 91 L N 5.045 126.336 121.223 0.113 0.000 2.360 91 L HA 0.218 4.558 4.340 0.000 0.000 0.276 91 L C -0.623 176.267 176.870 0.034 0.000 1.121 91 L CA -0.119 54.761 54.840 0.066 0.000 0.845 91 L CB 1.199 43.290 42.059 0.054 0.000 1.143 91 L HN 0.394 nan 8.230 nan 0.000 0.452 92 V N 4.506 124.428 119.914 0.014 0.000 2.275 92 V HA 0.571 4.691 4.120 0.000 0.000 0.272 92 V C -2.462 173.602 176.094 -0.051 0.000 1.028 92 V CA -1.976 60.322 62.300 -0.003 0.000 0.810 92 V CB 0.389 32.221 31.823 0.015 0.000 1.043 92 V HN 0.656 nan 8.190 nan 0.000 0.453 93 P HA 0.554 nan 4.420 nan 0.000 0.276 93 P C -0.357 176.853 177.300 -0.149 0.000 1.235 93 P CA 0.614 63.528 63.100 -0.309 0.000 0.772 93 P CB 0.212 31.534 31.700 -0.631 0.000 0.871 94 H N -0.379 118.698 119.070 0.012 0.000 2.909 94 H HA -0.091 4.465 4.556 0.000 0.000 0.223 94 H C 0.106 175.435 175.328 0.002 0.000 1.283 94 H CA -0.768 55.283 56.048 0.004 0.000 1.005 94 H CB -0.569 29.192 29.762 -0.002 0.000 1.722 94 H HN 0.290 nan 8.280 nan 0.000 0.361 95 Q N -0.979 118.934 119.800 0.189 0.000 2.047 95 Q HA -0.266 4.074 4.340 0.000 0.000 0.254 95 Q C 1.303 177.363 176.000 0.099 0.000 2.588 95 Q CA 2.280 58.128 55.803 0.076 0.000 0.727 95 Q CB -1.356 27.407 28.738 0.042 0.000 1.552 95 Q HN 0.720 nan 8.270 nan 0.000 0.510 96 L N -2.709 118.577 121.223 0.106 0.000 3.572 96 L HA -0.321 4.019 4.340 0.000 0.000 0.053 96 L C -0.019 176.885 176.870 0.057 0.000 4.349 96 L CA 2.168 57.025 54.840 0.028 0.000 0.629 96 L CB -1.376 40.650 42.059 -0.055 0.000 3.504 96 L HN 0.899 nan 8.230 nan 0.000 0.812 97 A N -0.171 122.695 122.820 0.077 0.000 2.274 97 A HA 0.516 4.836 4.320 0.000 0.000 0.309 97 A C -0.098 177.592 177.584 0.177 0.000 1.226 97 A CA -0.323 51.789 52.037 0.126 0.000 0.853 97 A CB 0.128 19.201 19.000 0.121 0.000 1.146 97 A HN 0.447 nan 8.150 nan 0.000 0.518 98 H N 0.000 119.082 119.070 0.019 0.000 2.539 98 H HA 0.000 4.556 4.556 0.000 0.000 0.296 98 H CA 0.000 56.055 56.048 0.011 0.000 1.023 98 H CB 0.000 29.769 29.762 0.012 0.000 1.292 98 H HN 0.000 nan 8.280 nan 0.000 0.496