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 1kir_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYS DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FWSTPRTFGG DATA SEQUENCE GTKLEIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.335 176.300 0.059 0.000 2.045 1 D CA 0.000 54.038 54.000 0.064 0.000 0.868 1 D CB 0.000 40.842 40.800 0.069 0.000 0.688 2 I N 1.150 121.758 120.570 0.063 0.000 2.325 2 I HA 0.283 4.455 4.170 0.003 0.000 0.291 2 I C 0.080 176.234 176.117 0.061 0.000 1.019 2 I CA -0.657 60.629 61.300 -0.024 0.000 1.302 2 I CB 1.081 38.913 38.000 -0.280 0.000 1.401 2 I HN -0.031 nan 8.210 nan 0.000 0.485 3 V N 7.789 127.732 119.914 0.048 0.000 2.617 3 V HA 0.393 4.515 4.120 0.003 0.000 0.298 3 V C 0.119 176.252 176.094 0.065 0.000 1.048 3 V CA -0.589 61.754 62.300 0.071 0.000 0.964 3 V CB 2.008 33.865 31.823 0.056 0.000 1.004 3 V HN 0.468 nan 8.190 nan 0.000 0.466 4 L N 3.372 124.645 121.223 0.083 0.000 2.313 4 L HA 0.488 4.830 4.340 0.003 0.000 0.283 4 L C -0.099 176.822 176.870 0.085 0.000 1.013 4 L CA -0.231 54.654 54.840 0.075 0.000 0.816 4 L CB 1.990 44.087 42.059 0.065 0.000 1.236 4 L HN 0.580 nan 8.230 nan 0.000 0.419 5 T N 2.793 117.396 114.554 0.082 0.000 2.801 5 T HA 0.237 4.589 4.350 0.003 0.000 0.306 5 T C -0.302 174.461 174.700 0.105 0.000 1.020 5 T CA -0.276 61.876 62.100 0.086 0.000 0.948 5 T CB 0.935 69.845 68.868 0.070 0.000 0.962 5 T HN 0.475 nan 8.240 nan 0.000 0.465 6 Q N 2.797 122.669 119.800 0.120 0.000 2.241 6 Q HA 0.600 4.942 4.340 0.003 0.000 0.254 6 Q C -0.637 175.442 176.000 0.131 0.000 0.917 6 Q CA -0.538 55.356 55.803 0.152 0.000 0.919 6 Q CB 0.728 29.570 28.738 0.174 0.000 1.237 6 Q HN 0.766 nan 8.270 nan 0.000 0.434 7 S N 3.424 119.206 115.700 0.137 0.000 2.550 7 S HA 0.723 5.195 4.470 0.003 0.000 0.270 7 S C -2.883 171.770 174.600 0.087 0.000 1.145 7 S CA -1.248 57.010 58.200 0.098 0.000 0.852 7 S CB 2.032 65.276 63.200 0.074 0.000 1.119 7 S HN 0.547 nan 8.310 nan 0.000 0.465 8 P HA 0.482 nan 4.420 nan 0.000 0.284 8 P C 0.698 178.033 177.300 0.059 0.000 1.292 8 P CA -0.513 62.619 63.100 0.053 0.000 0.800 8 P CB 1.036 32.758 31.700 0.036 0.000 1.188 9 A N 0.369 123.221 122.820 0.054 0.000 1.898 9 A HA 0.028 4.350 4.320 0.003 0.000 0.216 9 A C 1.258 178.874 177.584 0.053 0.000 1.181 9 A CA 1.539 53.609 52.037 0.055 0.000 0.620 9 A CB -0.806 18.225 19.000 0.051 0.000 0.819 9 A HN 0.566 nan 8.150 nan 0.000 0.442 10 S N -2.043 113.687 115.700 0.050 0.000 2.599 10 S HA 0.757 5.229 4.470 0.003 0.000 0.287 10 S C -1.175 173.456 174.600 0.050 0.000 1.105 10 S CA -0.432 57.801 58.200 0.056 0.000 0.899 10 S CB 1.578 64.809 63.200 0.052 0.000 1.100 10 S HN 0.316 nan 8.310 nan 0.000 0.482 11 L N 1.702 122.962 121.223 0.061 0.000 2.505 11 L HA 0.474 4.816 4.340 0.003 0.000 0.266 11 L C -1.049 175.870 176.870 0.081 0.000 0.954 11 L CA -0.301 54.569 54.840 0.049 0.000 0.852 11 L CB 2.313 44.385 42.059 0.022 0.000 1.282 11 L HN 0.555 nan 8.230 nan 0.000 0.403 12 S N 2.362 118.104 115.700 0.070 0.000 2.437 12 S HA 0.892 5.364 4.470 0.003 0.000 0.305 12 S C -0.410 174.248 174.600 0.096 0.000 1.109 12 S CA -0.455 57.802 58.200 0.095 0.000 1.099 12 S CB 1.768 65.005 63.200 0.062 0.000 1.004 12 S HN 0.674 nan 8.310 nan 0.000 0.475 13 A N 2.516 125.437 122.820 0.168 0.000 2.609 13 A HA 0.858 5.179 4.320 0.003 0.000 0.291 13 A C -0.661 177.065 177.584 0.237 0.000 1.096 13 A CA -0.765 51.353 52.037 0.134 0.000 0.684 13 A CB 1.306 20.334 19.000 0.046 0.000 1.282 13 A HN 0.603 nan 8.150 nan 0.000 0.412 14 S N -0.520 115.269 115.700 0.148 0.000 2.638 14 S HA 0.576 5.047 4.470 0.003 0.000 0.298 14 S C -0.039 174.651 174.600 0.150 0.000 1.111 14 S CA -0.607 57.695 58.200 0.169 0.000 1.027 14 S CB 1.591 64.839 63.200 0.079 0.000 1.064 14 S HN 0.773 nan 8.310 nan 0.000 0.525 15 V N 2.085 122.112 119.914 0.188 0.000 2.617 15 V HA 0.377 4.498 4.120 0.003 0.000 0.304 15 V C 1.479 177.591 176.094 0.029 0.000 1.040 15 V CA 1.731 64.099 62.300 0.113 0.000 1.149 15 V CB -0.022 31.878 31.823 0.129 0.000 0.914 15 V HN 1.305 nan 8.190 nan 0.000 0.487 16 G N 3.533 112.319 108.800 -0.023 0.000 2.254 16 G HA2 -0.186 3.776 3.960 0.003 0.000 0.225 16 G HA3 -0.186 3.776 3.960 0.003 0.000 0.225 16 G C 0.155 175.019 174.900 -0.059 0.000 1.003 16 G CA 0.124 45.201 45.100 -0.038 0.000 0.622 16 G HN 0.635 nan 8.290 nan 0.000 0.507 17 E N 0.689 120.852 120.200 -0.062 0.000 2.371 17 E HA 0.511 4.862 4.350 0.003 0.000 0.257 17 E C -0.310 176.215 176.600 -0.125 0.000 1.134 17 E CA 0.272 56.627 56.400 -0.076 0.000 0.919 17 E CB 0.692 30.356 29.700 -0.059 0.000 1.025 17 E HN 0.115 nan 8.360 nan 0.000 0.438 18 T N 1.306 115.787 114.554 -0.121 0.000 2.797 18 T HA 0.434 4.785 4.350 0.003 0.000 0.279 18 T C -0.590 174.020 174.700 -0.150 0.000 0.991 18 T CA -0.689 61.319 62.100 -0.153 0.000 0.979 18 T CB 0.961 69.752 68.868 -0.128 0.000 0.943 18 T HN 0.332 nan 8.240 nan 0.000 0.444 19 V N 1.079 120.877 119.914 -0.194 0.000 3.126 19 V HA 0.959 5.081 4.120 0.003 0.000 0.314 19 V C -0.636 175.335 176.094 -0.205 0.000 1.138 19 V CA -0.762 61.431 62.300 -0.179 0.000 1.034 19 V CB 2.293 34.001 31.823 -0.191 0.000 1.075 19 V HN 0.769 nan 8.190 nan 0.000 0.442 20 T N 2.935 117.387 114.554 -0.170 0.000 2.921 20 T HA 0.729 5.081 4.350 0.003 0.000 0.297 20 T C -0.690 173.923 174.700 -0.146 0.000 1.013 20 T CA -0.099 61.899 62.100 -0.169 0.000 0.990 20 T CB 1.234 70.035 68.868 -0.111 0.000 1.023 20 T HN 0.707 nan 8.240 nan 0.000 0.447 21 I N 2.901 123.354 120.570 -0.195 0.000 2.530 21 I HA 0.596 4.768 4.170 0.003 0.000 0.297 21 I C 0.413 176.564 176.117 0.057 0.000 1.011 21 I CA -0.759 60.486 61.300 -0.092 0.000 1.107 21 I CB 2.294 40.180 38.000 -0.190 0.000 1.285 21 I HN 0.691 nan 8.210 nan 0.000 0.436 22 T N 1.318 115.996 114.554 0.207 0.000 2.907 22 T HA 0.651 5.003 4.350 0.003 0.000 0.292 22 T C -0.950 173.976 174.700 0.376 0.000 1.043 22 T CA -0.671 61.614 62.100 0.307 0.000 1.003 22 T CB 1.653 70.618 68.868 0.162 0.000 1.084 22 T HN 0.580 nan 8.240 nan 0.000 0.483 23 c N 1.893 120.719 118.600 0.377 0.000 2.431 23 c HA 0.752 5.324 4.570 0.003 0.000 0.321 23 c C -0.013 174.206 174.090 0.215 0.000 1.202 23 c CA -0.828 55.638 56.329 0.227 0.000 1.398 23 c CB 0.932 43.475 42.510 0.055 0.000 2.047 23 c HN 1.094 nan 8.230 nan 0.000 0.465 24 R N 2.588 123.176 120.500 0.147 0.000 2.338 24 R HA 0.727 5.069 4.340 0.003 0.000 0.317 24 R C -0.349 176.011 176.300 0.101 0.000 0.968 24 R CA -0.101 56.072 56.100 0.121 0.000 0.849 24 R CB 1.021 31.366 30.300 0.075 0.000 1.128 24 R HN 0.849 nan 8.270 nan 0.000 0.448 25 A N 2.352 125.238 122.820 0.109 0.000 2.310 25 A HA 0.235 4.557 4.320 0.003 0.000 0.299 25 A C 0.850 178.444 177.584 0.016 0.000 1.147 25 A CA -0.329 51.739 52.037 0.052 0.000 0.818 25 A CB 1.143 20.170 19.000 0.045 0.000 1.096 25 A HN 0.959 nan 8.150 nan 0.000 0.495 26 S N 1.297 116.996 115.700 -0.003 0.000 2.607 26 S HA 0.373 4.844 4.470 0.003 0.000 0.224 26 S C 0.740 175.327 174.600 -0.022 0.000 0.969 26 S CA 0.543 58.741 58.200 -0.004 0.000 0.927 26 S CB -0.410 62.795 63.200 0.007 0.000 0.772 26 S HN 1.818 nan 8.310 nan 0.000 0.533 27 G N 0.578 109.349 108.800 -0.048 0.000 2.646 27 G HA2 0.402 4.364 3.960 0.003 0.000 0.291 27 G HA3 0.402 4.364 3.960 0.003 0.000 0.291 27 G C -1.732 173.093 174.900 -0.124 0.000 1.445 27 G CA -1.010 44.050 45.100 -0.066 0.000 0.814 27 G HN 0.106 nan 8.290 nan 0.000 0.495 28 N N 0.353 118.936 118.700 -0.196 0.000 2.452 28 N HA 0.084 4.825 4.740 0.003 0.000 0.266 28 N C 1.323 176.510 175.510 -0.539 0.000 1.209 28 N CA -0.337 52.488 53.050 -0.375 0.000 0.929 28 N CB 0.575 38.742 38.487 -0.534 0.000 1.063 28 N HN 0.570 nan 8.380 nan 0.000 0.472 29 I N 0.163 120.511 120.570 -0.370 0.000 3.976 29 I HA 0.216 4.388 4.170 0.003 0.000 0.337 29 I C -0.308 175.752 176.117 -0.094 0.000 1.359 29 I CA -0.316 60.830 61.300 -0.256 0.000 1.098 29 I CB -0.298 37.667 38.000 -0.059 0.000 1.027 29 I HN 0.482 nan 8.210 nan 0.000 0.394 30 H N 2.302 121.200 119.070 -0.287 0.000 2.655 30 H HA -0.199 4.359 4.556 0.003 0.000 0.313 30 H C 0.129 175.462 175.328 0.008 0.000 1.141 30 H CA 0.858 56.812 56.048 -0.157 0.000 1.138 30 H CB -1.673 27.856 29.762 -0.389 0.000 1.446 30 H HN 0.758 nan 8.280 nan 0.000 0.415 31 N N -2.686 116.088 118.700 0.123 0.000 2.909 31 N HA -0.218 4.524 4.740 0.003 0.000 0.242 31 N C -0.629 174.792 175.510 -0.148 0.000 0.975 31 N CA 1.361 54.428 53.050 0.029 0.000 0.921 31 N CB -1.668 36.823 38.487 0.007 0.000 1.112 31 N HN 0.546 nan 8.380 nan 0.000 0.581 32 Y N 0.556 120.920 120.300 0.107 0.000 2.667 32 Y HA 0.467 5.018 4.550 0.003 0.000 0.340 32 Y C 0.339 176.310 175.900 0.118 0.000 1.303 32 Y CA -0.261 57.952 58.100 0.188 0.000 1.769 32 Y CB 0.194 38.887 38.460 0.388 0.000 1.804 32 Y HN 0.142 nan 8.280 nan 0.000 0.451 33 L N 1.573 122.804 121.223 0.013 0.000 2.436 33 L HA 0.924 5.266 4.340 0.003 0.000 0.268 33 L C -0.974 175.854 176.870 -0.069 0.000 0.974 33 L CA -0.532 54.231 54.840 -0.129 0.000 0.826 33 L CB 1.564 43.272 42.059 -0.584 0.000 1.291 33 L HN 0.278 nan 8.230 nan 0.000 0.406 34 A N 3.215 125.994 122.820 -0.067 0.000 2.384 34 A HA 0.862 5.184 4.320 0.003 0.000 0.312 34 A C -2.111 175.281 177.584 -0.320 0.000 1.113 34 A CA -0.466 51.514 52.037 -0.094 0.000 0.779 34 A CB 0.959 19.957 19.000 -0.004 0.000 1.307 34 A HN 0.707 nan 8.150 nan 0.000 0.436 35 W N -0.262 120.912 121.300 -0.210 0.000 2.819 35 W HA 0.673 5.335 4.660 0.004 0.000 0.337 35 W C -1.288 175.024 176.519 -0.345 0.000 1.077 35 W CA -0.002 57.277 57.345 -0.109 0.000 1.226 35 W CB 1.625 31.109 29.460 0.041 0.000 1.419 35 W HN 0.612 nan 8.180 nan 0.000 0.502 36 Y N 0.960 121.568 120.300 0.513 0.000 2.524 36 Y HA 0.421 4.973 4.550 0.003 0.000 0.344 36 Y C -0.066 175.980 175.900 0.244 0.000 1.012 36 Y CA -1.395 56.903 58.100 0.331 0.000 1.068 36 Y CB 2.088 40.728 38.460 0.300 0.000 1.249 36 Y HN 0.308 nan 8.280 nan 0.000 0.468 37 Q N 2.207 122.114 119.800 0.178 0.000 2.309 37 Q HA 0.424 4.766 4.340 0.003 0.000 0.264 37 Q C -1.524 174.464 176.000 -0.020 0.000 1.008 37 Q CA -0.874 54.822 55.803 -0.178 0.000 0.853 37 Q CB 1.902 30.476 28.738 -0.273 0.000 1.314 37 Q HN 0.788 nan 8.270 nan 0.000 0.448 38 Q N 3.320 123.084 119.800 -0.060 0.000 2.290 38 Q HA 0.342 4.684 4.340 0.003 0.000 0.269 38 Q C -1.333 174.662 176.000 -0.007 0.000 1.016 38 Q CA -0.739 55.078 55.803 0.023 0.000 0.754 38 Q CB 1.333 30.145 28.738 0.122 0.000 1.247 38 Q HN 0.469 nan 8.270 nan 0.000 0.451 39 K N 2.279 122.682 120.400 0.006 0.000 2.106 39 K HA 0.228 4.550 4.320 0.003 0.000 0.246 39 K C -0.459 176.159 176.600 0.030 0.000 0.987 39 K CA -0.795 55.506 56.287 0.024 0.000 0.904 39 K CB 0.877 33.398 32.500 0.035 0.000 1.071 39 K HN 0.670 nan 8.250 nan 0.000 0.453 40 Q N 0.213 120.035 119.800 0.038 0.000 2.751 40 Q HA -0.067 4.275 4.340 0.003 0.000 0.338 40 Q C 0.547 176.559 176.000 0.021 0.000 1.085 40 Q CA 1.363 57.185 55.803 0.031 0.000 1.123 40 Q CB -0.483 28.274 28.738 0.031 0.000 0.975 40 Q HN 0.851 nan 8.270 nan 0.000 0.399 41 G N 2.674 111.483 108.800 0.015 0.000 2.305 41 G HA2 -0.309 3.653 3.960 0.003 0.000 0.287 41 G HA3 -0.309 3.653 3.960 0.003 0.000 0.287 41 G C -0.350 174.551 174.900 0.000 0.000 1.036 41 G CA 0.616 45.719 45.100 0.005 0.000 0.887 41 G HN 0.424 nan 8.290 nan 0.000 0.505 42 K N -0.290 120.110 120.400 0.001 0.000 2.352 42 K HA 0.755 5.076 4.320 0.003 0.000 0.240 42 K C 0.489 177.079 176.600 -0.017 0.000 1.017 42 K CA -0.219 56.067 56.287 -0.003 0.000 0.851 42 K CB 1.250 33.755 32.500 0.008 0.000 1.261 42 K HN 0.172 nan 8.250 nan 0.000 0.451 43 S N 1.383 117.070 115.700 -0.022 0.000 2.603 43 S HA 0.420 4.892 4.470 0.003 0.000 0.268 43 S C -2.351 172.229 174.600 -0.033 0.000 1.317 43 S CA -1.155 57.018 58.200 -0.046 0.000 1.012 43 S CB 0.352 63.525 63.200 -0.044 0.000 0.926 43 S HN 0.329 nan 8.310 nan 0.000 0.539 44 P HA 0.162 nan 4.420 nan 0.000 0.269 44 P C -0.780 176.565 177.300 0.075 0.000 1.215 44 P CA -0.218 62.868 63.100 -0.022 0.000 0.780 44 P CB 0.355 31.930 31.700 -0.209 0.000 0.898 45 Q N 1.717 121.635 119.800 0.196 0.000 2.304 45 Q HA 0.382 4.724 4.340 0.003 0.000 0.270 45 Q C -1.253 174.947 176.000 0.333 0.000 1.035 45 Q CA -1.072 54.854 55.803 0.205 0.000 0.781 45 Q CB 1.425 30.219 28.738 0.095 0.000 1.261 45 Q HN 0.288 nan 8.270 nan 0.000 0.444 46 L N 4.476 125.906 121.223 0.345 0.000 2.490 46 L HA 0.071 4.413 4.340 0.003 0.000 0.274 46 L C -0.415 176.478 176.870 0.038 0.000 1.201 46 L CA 0.859 55.802 54.840 0.171 0.000 0.869 46 L CB 0.396 42.554 42.059 0.166 0.000 1.123 46 L HN 0.908 nan 8.230 nan 0.000 0.484 47 L N 4.432 125.633 121.223 -0.036 0.000 2.586 47 L HA 0.341 4.683 4.340 0.003 0.000 0.204 47 L C -0.348 176.507 176.870 -0.025 0.000 1.053 47 L CA -0.037 54.751 54.840 -0.087 0.000 0.856 47 L CB 0.378 42.325 42.059 -0.186 0.000 1.192 47 L HN 0.408 nan 8.230 nan 0.000 0.484 48 V N -0.301 119.637 119.914 0.041 0.000 2.808 48 V HA 0.377 4.499 4.120 0.003 0.000 0.308 48 V C -1.457 174.698 176.094 0.102 0.000 1.099 48 V CA -0.762 61.570 62.300 0.053 0.000 0.920 48 V CB 1.955 33.861 31.823 0.138 0.000 1.014 48 V HN 0.227 nan 8.190 nan 0.000 0.425 49 Y N 0.913 121.204 120.300 -0.014 0.000 2.576 49 Y HA 0.751 5.303 4.550 0.003 0.000 0.346 49 Y C 0.612 176.484 175.900 -0.047 0.000 1.018 49 Y CA -0.862 57.199 58.100 -0.066 0.000 1.050 49 Y CB 1.749 40.134 38.460 -0.125 0.000 1.280 49 Y HN 0.652 nan 8.280 nan 0.000 0.474 50 S N 1.332 117.070 115.700 0.062 0.000 3.682 50 S HA -0.290 4.182 4.470 0.003 0.000 0.354 50 S C 0.797 175.352 174.600 -0.075 0.000 1.034 50 S CA 1.593 59.761 58.200 -0.054 0.000 1.084 50 S CB -1.824 61.363 63.200 -0.021 0.000 0.903 50 S HN 1.462 nan 8.310 nan 0.000 0.470 51 T N -1.351 113.203 114.554 -0.000 0.000 12.380 51 T HA -0.340 4.012 4.350 0.003 0.000 0.415 51 T C 1.144 175.909 174.700 0.109 0.000 1.471 51 T CA 3.191 65.364 62.100 0.122 0.000 2.420 51 T CB -1.924 67.064 68.868 0.201 0.000 2.818 51 T HN 1.501 nan 8.240 nan 0.000 0.798 52 T N -1.550 112.992 114.554 -0.019 0.000 3.004 52 T HA 0.345 4.697 4.350 0.003 0.000 0.266 52 T C 0.439 175.049 174.700 -0.150 0.000 0.986 52 T CA 0.469 62.541 62.100 -0.048 0.000 0.902 52 T CB 0.540 69.385 68.868 -0.037 0.000 1.118 52 T HN 0.433 nan 8.240 nan 0.000 0.522 53 T N 3.567 117.920 114.554 -0.335 0.000 2.749 53 T HA 0.549 4.901 4.350 0.003 0.000 0.295 53 T C 0.034 174.436 174.700 -0.496 0.000 0.936 53 T CA -0.513 61.277 62.100 -0.517 0.000 1.060 53 T CB 0.823 69.157 68.868 -0.890 0.000 0.904 53 T HN 0.273 nan 8.240 nan 0.000 0.500 54 L N 2.752 123.840 121.223 -0.225 0.000 2.397 54 L HA 0.481 4.823 4.340 0.003 0.000 0.271 54 L C 1.065 177.936 176.870 0.003 0.000 1.148 54 L CA -0.766 54.022 54.840 -0.087 0.000 0.825 54 L CB 0.452 42.499 42.059 -0.020 0.000 1.117 54 L HN 0.693 nan 8.230 nan 0.000 0.456 55 A N 2.516 125.387 122.820 0.086 0.000 2.346 55 A HA 0.183 4.505 4.320 0.003 0.000 0.252 55 A C -0.258 177.384 177.584 0.097 0.000 1.089 55 A CA -0.674 51.469 52.037 0.177 0.000 0.797 55 A CB 0.142 19.220 19.000 0.130 0.000 1.047 55 A HN 0.715 nan 8.150 nan 0.000 0.494 56 D N -0.066 120.390 120.400 0.094 0.000 2.423 56 D HA 0.347 4.989 4.640 0.003 0.000 0.238 56 D C 1.389 177.717 176.300 0.047 0.000 1.142 56 D CA 1.762 55.799 54.000 0.062 0.000 0.884 56 D CB 0.576 41.407 40.800 0.052 0.000 1.199 56 D HN 1.099 nan 8.370 nan 0.000 0.438 57 G N 0.661 109.487 108.800 0.042 0.000 2.257 57 G HA2 -0.297 3.665 3.960 0.003 0.000 0.267 57 G HA3 -0.297 3.665 3.960 0.003 0.000 0.267 57 G C 0.432 175.358 174.900 0.044 0.000 0.984 57 G CA 0.343 45.468 45.100 0.040 0.000 0.626 57 G HN 0.511 nan 8.290 nan 0.000 0.540 58 V N 4.251 124.187 119.914 0.036 0.000 2.439 58 V HA 0.358 4.480 4.120 0.003 0.000 0.271 58 V C -0.722 175.427 176.094 0.092 0.000 1.040 58 V CA -0.990 61.326 62.300 0.028 0.000 1.002 58 V CB 0.980 32.779 31.823 -0.039 0.000 1.000 58 V HN 0.335 nan 8.190 nan 0.000 0.477 59 P HA 0.094 nan 4.420 nan 0.000 0.268 59 P C 0.713 178.128 177.300 0.193 0.000 1.208 59 P CA -0.028 63.175 63.100 0.172 0.000 0.777 59 P CB 0.724 32.534 31.700 0.183 0.000 0.875 60 S N 1.496 117.254 115.700 0.097 0.000 2.500 60 S HA -0.150 4.322 4.470 0.003 0.000 0.239 60 S C 1.666 176.282 174.600 0.026 0.000 0.989 60 S CA 0.929 59.164 58.200 0.059 0.000 0.951 60 S CB -0.601 62.611 63.200 0.021 0.000 0.759 60 S HN 0.624 nan 8.310 nan 0.000 0.523 61 R N 0.381 120.874 120.500 -0.012 0.000 2.237 61 R HA 0.036 4.378 4.340 0.003 0.000 0.219 61 R C -0.322 175.816 176.300 -0.270 0.000 1.080 61 R CA 0.637 56.637 56.100 -0.167 0.000 0.995 61 R CB -0.464 29.684 30.300 -0.253 0.000 0.875 61 R HN 0.256 nan 8.270 nan 0.000 0.462 62 F N 1.889 121.793 119.950 -0.078 0.000 2.394 62 F HA 0.296 4.825 4.527 0.003 0.000 0.340 62 F C 0.391 176.126 175.800 -0.109 0.000 1.105 62 F CA -0.367 57.567 58.000 -0.110 0.000 1.124 62 F CB 1.731 40.682 39.000 -0.080 0.000 1.145 62 F HN 0.063 nan 8.300 nan 0.000 0.505 63 S N 1.623 117.343 115.700 0.034 0.000 2.540 63 S HA 0.872 5.344 4.470 0.003 0.000 0.275 63 S C -0.723 173.845 174.600 -0.055 0.000 1.123 63 S CA -0.785 57.407 58.200 -0.015 0.000 0.907 63 S CB 1.618 64.791 63.200 -0.044 0.000 1.081 63 S HN 0.931 nan 8.310 nan 0.000 0.476 64 G N 0.750 109.539 108.800 -0.019 0.000 2.453 64 G HA2 0.772 4.733 3.960 0.003 0.000 0.323 64 G HA3 0.772 4.733 3.960 0.003 0.000 0.323 64 G C -0.572 174.367 174.900 0.065 0.000 1.198 64 G CA -0.435 44.682 45.100 0.027 0.000 0.959 64 G HN 1.670 nan 8.290 nan 0.000 0.482 65 S N -0.771 114.999 115.700 0.117 0.000 2.643 65 S HA 0.954 5.426 4.470 0.003 0.000 0.270 65 S C -0.201 174.466 174.600 0.111 0.000 1.166 65 S CA 0.073 58.322 58.200 0.081 0.000 0.815 65 S CB 1.649 64.855 63.200 0.009 0.000 1.139 65 S HN 2.604 nan 8.310 nan 0.000 0.472 66 G N -0.257 108.526 108.800 -0.028 0.000 2.340 66 G HA2 0.445 4.407 3.960 0.003 0.000 0.527 66 G HA3 0.445 4.407 3.960 0.003 0.000 0.527 66 G C -0.847 173.830 174.900 -0.373 0.000 1.381 66 G CA -0.068 44.849 45.100 -0.305 0.000 1.001 66 G HN 1.479 nan 8.290 nan 0.000 0.626 67 S N -1.586 113.733 115.700 -0.636 0.000 2.587 67 S HA 0.803 5.275 4.470 0.003 0.000 0.269 67 S C 1.131 175.495 174.600 -0.394 0.000 1.154 67 S CA 1.217 59.216 58.200 -0.335 0.000 0.824 67 S CB 1.061 64.160 63.200 -0.169 0.000 1.118 67 S HN 2.846 nan 8.310 nan 0.000 0.462 68 G N 1.948 110.644 108.800 -0.173 0.000 2.952 68 G HA2 -0.387 3.575 3.960 0.003 0.000 0.346 68 G HA3 -0.387 3.575 3.960 0.003 0.000 0.346 68 G C 0.889 175.739 174.900 -0.083 0.000 1.191 68 G CA 2.334 47.328 45.100 -0.178 0.000 0.961 68 G HN 1.797 nan 8.290 nan 0.000 0.588 69 T N -2.821 111.652 114.554 -0.135 0.000 3.058 69 T HA 0.565 4.917 4.350 0.003 0.000 0.278 69 T C 0.425 175.106 174.700 -0.031 0.000 0.974 69 T CA 1.128 63.228 62.100 0.001 0.000 0.893 69 T CB 0.944 69.797 68.868 -0.024 0.000 1.138 69 T HN 0.674 nan 8.240 nan 0.000 0.529 70 Q N 0.634 120.258 119.800 -0.294 0.000 2.333 70 Q HA 0.627 4.968 4.340 0.003 0.000 0.268 70 Q C -2.016 173.695 176.000 -0.481 0.000 1.007 70 Q CA -0.688 54.992 55.803 -0.205 0.000 0.810 70 Q CB 1.091 29.743 28.738 -0.143 0.000 1.264 70 Q HN 0.490 nan 8.270 nan 0.000 0.452 71 Y N 0.601 120.961 120.300 0.099 0.000 2.499 71 Y HA 0.718 5.269 4.550 0.003 0.000 0.347 71 Y C -0.361 175.727 175.900 0.314 0.000 0.987 71 Y CA -0.696 57.515 58.100 0.185 0.000 1.044 71 Y CB 2.807 41.370 38.460 0.171 0.000 1.245 71 Y HN 0.523 nan 8.280 nan 0.000 0.461 72 S N 2.445 118.400 115.700 0.425 0.000 2.541 72 S HA 0.605 5.077 4.470 0.003 0.000 0.280 72 S C -1.969 172.622 174.600 -0.016 0.000 1.112 72 S CA -0.619 57.721 58.200 0.233 0.000 0.925 72 S CB 1.965 65.197 63.200 0.054 0.000 1.067 72 S HN 0.474 nan 8.310 nan 0.000 0.479 73 L N 2.933 123.872 121.223 -0.473 0.000 2.333 73 L HA 0.616 4.957 4.340 0.003 0.000 0.280 73 L C -0.586 176.009 176.870 -0.459 0.000 1.004 73 L CA -0.149 54.219 54.840 -0.787 0.000 0.820 73 L CB 1.133 42.215 42.059 -1.628 0.000 1.247 73 L HN 0.624 nan 8.230 nan 0.000 0.416 74 K N 5.786 126.003 120.400 -0.306 0.000 2.292 74 K HA 0.604 4.926 4.320 0.003 0.000 0.257 74 K C -1.416 175.010 176.600 -0.290 0.000 0.940 74 K CA -0.561 55.573 56.287 -0.254 0.000 0.811 74 K CB 1.145 33.540 32.500 -0.176 0.000 1.120 74 K HN 0.663 nan 8.250 nan 0.000 0.428 75 I N 3.600 123.954 120.570 -0.360 0.000 2.355 75 I HA 0.218 4.389 4.170 0.003 0.000 0.288 75 I C -0.557 175.333 176.117 -0.377 0.000 0.999 75 I CA -0.793 60.200 61.300 -0.513 0.000 1.163 75 I CB 1.681 39.304 38.000 -0.629 0.000 1.316 75 I HN 0.573 nan 8.210 nan 0.000 0.454 76 N N 4.549 123.042 118.700 -0.344 0.000 2.422 76 N HA 0.225 4.967 4.740 0.003 0.000 0.266 76 N C -0.575 174.799 175.510 -0.226 0.000 1.007 76 N CA -0.258 52.651 53.050 -0.235 0.000 0.941 76 N CB 0.983 39.365 38.487 -0.175 0.000 1.115 76 N HN 0.588 nan 8.380 nan 0.000 0.492 77 S N 1.314 116.905 115.700 -0.181 0.000 3.430 77 S HA -0.158 4.314 4.470 0.003 0.000 0.442 77 S C 0.184 174.672 174.600 -0.187 0.000 0.845 77 S CA -0.076 58.035 58.200 -0.148 0.000 1.357 77 S CB -1.385 61.750 63.200 -0.108 0.000 0.925 77 S HN 0.447 nan 8.310 nan 0.000 0.642 78 L N 1.530 122.617 121.223 -0.226 0.000 2.514 78 L HA 0.128 4.470 4.340 0.003 0.000 0.280 78 L C 0.986 177.749 176.870 -0.179 0.000 1.223 78 L CA 0.191 54.856 54.840 -0.290 0.000 0.864 78 L CB 0.106 41.928 42.059 -0.396 0.000 1.118 78 L HN 0.439 nan 8.230 nan 0.000 0.494 79 Q N 2.947 122.655 119.800 -0.153 0.000 2.248 79 Q HA 0.317 4.659 4.340 0.003 0.000 0.263 79 Q C -1.714 174.329 176.000 0.071 0.000 1.007 79 Q CA -2.127 53.666 55.803 -0.017 0.000 0.877 79 Q CB 1.451 30.189 28.738 0.000 0.000 1.315 79 Q HN 0.251 nan 8.270 nan 0.000 0.454 80 P HA -0.200 nan 4.420 nan 0.000 0.217 80 P C 0.770 178.311 177.300 0.401 0.000 1.148 80 P CA 1.402 64.747 63.100 0.408 0.000 0.828 80 P CB 0.344 32.173 31.700 0.215 0.000 0.783 81 E N -1.064 119.271 120.200 0.226 0.000 2.502 81 E HA -0.082 4.270 4.350 0.003 0.000 0.194 81 E C 0.316 177.041 176.600 0.207 0.000 1.062 81 E CA 0.705 57.225 56.400 0.200 0.000 0.867 81 E CB -0.595 29.191 29.700 0.142 0.000 0.888 81 E HN 0.263 nan 8.360 nan 0.000 0.510 82 D N 0.457 120.950 120.400 0.155 0.000 2.348 82 D HA 0.076 4.718 4.640 0.003 0.000 0.211 82 D C -0.123 176.274 176.300 0.161 0.000 0.998 82 D CA 0.077 54.174 54.000 0.161 0.000 0.873 82 D CB -0.198 40.581 40.800 -0.035 0.000 0.925 82 D HN 0.125 nan 8.370 nan 0.000 0.524 83 F N 0.836 120.890 119.950 0.174 0.000 2.484 83 F HA 0.459 4.988 4.527 0.003 0.000 0.360 83 F C 1.586 177.462 175.800 0.125 0.000 1.101 83 F CA 0.484 58.580 58.000 0.159 0.000 1.251 83 F CB 1.111 40.167 39.000 0.094 0.000 1.132 83 F HN -0.047 nan 8.300 nan 0.000 0.570 84 G N 0.891 109.864 108.800 0.288 0.000 2.368 84 G HA2 0.286 4.248 3.960 0.003 0.000 0.269 84 G HA3 0.286 4.248 3.960 0.003 0.000 0.269 84 G C -1.599 173.343 174.900 0.070 0.000 1.291 84 G CA -0.937 44.230 45.100 0.112 0.000 0.903 84 G HN 0.569 nan 8.290 nan 0.000 0.483 85 S N -0.844 114.820 115.700 -0.060 0.000 2.593 85 S HA 0.826 5.298 4.470 0.003 0.000 0.297 85 S C -1.504 172.918 174.600 -0.297 0.000 1.112 85 S CA -0.239 57.917 58.200 -0.072 0.000 1.043 85 S CB 1.185 64.373 63.200 -0.020 0.000 1.054 85 S HN 0.446 nan 8.310 nan 0.000 0.516 86 Y N 0.630 120.840 120.300 -0.151 0.000 2.477 86 Y HA 0.577 5.129 4.550 0.003 0.000 0.347 86 Y C -1.028 174.768 175.900 -0.173 0.000 0.981 86 Y CA -0.752 57.366 58.100 0.031 0.000 1.033 86 Y CB 1.395 39.941 38.460 0.143 0.000 1.245 86 Y HN 0.581 nan 8.280 nan 0.000 0.455 87 Y N 1.034 121.680 120.300 0.576 0.000 2.492 87 Y HA 0.560 5.112 4.550 0.003 0.000 0.346 87 Y C -0.264 175.889 175.900 0.422 0.000 0.997 87 Y CA -1.445 56.943 58.100 0.480 0.000 1.025 87 Y CB 1.634 40.344 38.460 0.417 0.000 1.263 87 Y HN 0.784 nan 8.280 nan 0.000 0.454 88 c N 1.554 120.278 118.600 0.207 0.000 2.397 88 c HA 0.850 5.422 4.570 0.003 0.000 0.343 88 c C -0.653 173.405 174.090 -0.054 0.000 1.188 88 c CA -0.558 55.546 56.329 -0.376 0.000 1.992 88 c CB 1.311 43.189 42.510 -1.054 0.000 2.358 88 c HN 0.922 nan 8.230 nan 0.000 0.518 89 Q N 1.803 121.498 119.800 -0.175 0.000 2.315 89 Q HA 0.391 4.733 4.340 0.003 0.000 0.273 89 Q C -1.134 174.697 176.000 -0.281 0.000 1.053 89 Q CA -0.259 55.314 55.803 -0.383 0.000 0.817 89 Q CB 1.683 30.108 28.738 -0.522 0.000 1.326 89 Q HN 1.061 nan 8.270 nan 0.000 0.423 90 H N 2.081 120.928 119.070 -0.371 0.000 2.483 90 H HA 0.348 4.905 4.556 0.003 0.000 0.338 90 H C -1.134 174.024 175.328 -0.283 0.000 1.152 90 H CA -0.476 55.464 56.048 -0.180 0.000 1.264 90 H CB 0.848 30.548 29.762 -0.105 0.000 1.510 90 H HN 0.623 nan 8.280 nan 0.000 0.530 91 F N 1.707 121.778 119.950 0.201 0.000 2.805 91 F HA 0.144 4.674 4.527 0.004 0.000 0.317 91 F C -0.078 175.843 175.800 0.202 0.000 1.146 91 F CA -0.716 57.364 58.000 0.133 0.000 1.265 91 F CB 0.426 39.520 39.000 0.157 0.000 0.992 91 F HN 0.555 nan 8.300 nan 0.000 0.511 92 W N 2.035 123.547 121.300 0.354 0.000 2.357 92 W HA 0.422 5.083 4.660 0.002 0.000 0.317 92 W C 0.678 177.251 176.519 0.089 0.000 1.101 92 W CA 0.118 57.536 57.345 0.123 0.000 1.380 92 W CB 0.823 30.363 29.460 0.133 0.000 1.266 92 W HN 0.185 nan 8.180 nan 0.000 0.419 93 S N 2.778 118.146 115.700 -0.553 0.000 3.251 93 S HA -0.259 4.213 4.470 0.003 0.000 0.633 93 S C -0.086 174.418 174.600 -0.160 0.000 2.788 93 S CA 1.518 59.460 58.200 -0.430 0.000 3.086 93 S CB -1.172 61.734 63.200 -0.491 0.000 0.327 93 S HN 0.925 nan 8.310 nan 0.000 1.718 94 T N 1.108 115.592 114.554 -0.116 0.000 2.903 94 T HA 0.788 5.140 4.350 0.003 0.000 0.299 94 T C -2.922 171.760 174.700 -0.029 0.000 1.093 94 T CA -0.924 61.129 62.100 -0.079 0.000 1.002 94 T CB 1.620 70.431 68.868 -0.096 0.000 1.127 94 T HN 0.788 nan 8.240 nan 0.000 0.488 95 P HA 0.508 nan 4.420 nan 0.000 0.277 95 P C -0.798 176.419 177.300 -0.138 0.000 1.240 95 P CA -0.683 62.375 63.100 -0.070 0.000 0.798 95 P CB 0.846 32.520 31.700 -0.044 0.000 0.979 96 R N 0.296 120.600 120.500 -0.327 0.000 2.528 96 R HA 0.660 5.002 4.340 0.003 0.000 0.271 96 R C 0.558 176.508 176.300 -0.584 0.000 1.056 96 R CA -0.018 55.649 56.100 -0.722 0.000 1.117 96 R CB 0.662 30.480 30.300 -0.804 0.000 1.085 96 R HN 0.676 nan 8.270 nan 0.000 0.530 97 T N -2.075 112.025 114.554 -0.758 0.000 2.864 97 T HA 0.652 5.003 4.350 0.003 0.000 0.299 97 T C -0.845 173.527 174.700 -0.546 0.000 1.166 97 T CA -0.769 61.109 62.100 -0.371 0.000 1.007 97 T CB 0.943 69.779 68.868 -0.052 0.000 1.219 97 T HN 0.194 nan 8.240 nan 0.000 0.506 98 F N -0.036 119.871 119.950 -0.071 0.000 2.541 98 F HA 0.735 5.264 4.527 0.002 0.000 0.331 98 F C 1.228 177.068 175.800 0.066 0.000 1.057 98 F CA -0.441 57.556 58.000 -0.004 0.000 0.975 98 F CB 1.714 40.707 39.000 -0.012 0.000 1.246 98 F HN 1.028 nan 8.300 nan 0.000 0.484 99 G N -0.197 108.787 108.800 0.308 0.000 2.537 99 G HA2 0.394 4.356 3.960 0.003 0.000 0.273 99 G HA3 0.394 4.356 3.960 0.003 0.000 0.273 99 G C 0.917 176.016 174.900 0.332 0.000 1.189 99 G CA -0.289 44.955 45.100 0.240 0.000 0.881 99 G HN 0.932 nan 8.290 nan 0.000 0.535 100 G N -1.072 107.868 108.800 0.233 0.000 2.559 100 G HA2 0.437 4.399 3.960 0.003 0.000 0.216 100 G HA3 0.437 4.399 3.960 0.003 0.000 0.216 100 G C 1.040 176.071 174.900 0.218 0.000 1.126 100 G CA 1.018 46.251 45.100 0.222 0.000 0.778 100 G HN 1.991 nan 8.290 nan 0.000 0.543 101 G N -2.240 106.636 108.800 0.127 0.000 2.663 101 G HA2 0.213 4.174 3.960 0.003 0.000 0.686 101 G HA3 0.213 4.174 3.960 0.003 0.000 0.686 101 G C -0.630 174.226 174.900 -0.074 0.000 1.246 101 G CA -0.367 44.589 45.100 -0.240 0.000 0.795 101 G HN 0.720 nan 8.290 nan 0.000 0.627 102 T N 1.837 116.332 114.554 -0.099 0.000 2.991 102 T HA 0.546 4.898 4.350 0.003 0.000 0.303 102 T C -0.239 174.503 174.700 0.069 0.000 1.015 102 T CA -0.836 61.287 62.100 0.038 0.000 1.007 102 T CB 1.469 70.398 68.868 0.102 0.000 1.034 102 T HN 0.664 nan 8.240 nan 0.000 0.446 103 K N 2.615 123.061 120.400 0.077 0.000 2.253 103 K HA 0.493 4.815 4.320 0.003 0.000 0.277 103 K C -0.855 175.832 176.600 0.147 0.000 1.053 103 K CA -0.952 55.401 56.287 0.110 0.000 0.892 103 K CB 1.412 33.963 32.500 0.084 0.000 1.102 103 K HN 0.233 nan 8.250 nan 0.000 0.469 104 L N 4.501 125.856 121.223 0.219 0.000 2.277 104 L HA 0.185 4.526 4.340 0.003 0.000 0.284 104 L C -0.255 176.837 176.870 0.371 0.000 1.028 104 L CA -0.040 54.939 54.840 0.233 0.000 0.835 104 L CB 0.380 42.568 42.059 0.215 0.000 1.215 104 L HN 0.625 nan 8.230 nan 0.000 0.425 105 E N 4.020 124.418 120.200 0.331 0.000 2.281 105 E HA 0.446 4.798 4.350 0.003 0.000 0.262 105 E C -0.716 176.066 176.600 0.303 0.000 0.933 105 E CA -1.065 55.516 56.400 0.301 0.000 0.809 105 E CB 1.787 31.555 29.700 0.113 0.000 1.242 105 E HN 0.398 nan 8.360 nan 0.000 0.418 106 I N 1.082 121.560 120.570 -0.152 0.000 2.588 106 I HA 0.150 4.322 4.170 0.003 0.000 0.283 106 I C 0.907 177.005 176.117 -0.032 0.000 1.119 106 I CA -0.016 61.118 61.300 -0.277 0.000 1.419 106 I CB -0.062 37.496 38.000 -0.735 0.000 1.394 106 I HN 0.497 nan 8.210 nan 0.000 0.562 107 K N 0.000 120.433 120.400 0.056 0.000 2.780 107 K HA 0.000 4.322 4.320 0.003 0.000 0.191 107 K CA 0.000 56.310 56.287 0.039 0.000 0.838 107 K CB 0.000 32.536 32.500 0.061 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543