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 2vkr_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIDPNYRTSR QVVGEHQGHK VYGPVDPPKV LGIHGTIVGV DFDLCIADGS DATA SEQUENCE CITACPVNVF QWYDTPGHPA SEKKADPINE QACIFCMACV NVCPVAAIDV DATA SEQUENCE KPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.918 174.900 0.031 0.000 0.946 1 G CA 0.000 45.117 45.100 0.028 0.000 0.502 2 I N 2.042 122.628 120.570 0.027 0.000 2.845 2 I HA 0.144 4.314 4.170 0.000 0.000 0.296 2 I C -0.104 176.040 176.117 0.045 0.000 1.216 2 I CA 0.015 61.326 61.300 0.018 0.000 1.438 2 I CB 0.638 38.633 38.000 -0.008 0.000 1.342 2 I HN 0.460 nan 8.210 nan 0.000 0.577 3 D N 9.996 130.431 120.400 0.058 0.000 2.412 3 D HA 0.076 4.717 4.640 0.000 0.000 0.257 3 D C -1.548 174.837 176.300 0.143 0.000 1.217 3 D CA -1.905 52.147 54.000 0.087 0.000 0.897 3 D CB 1.000 41.855 40.800 0.092 0.000 1.132 3 D HN 0.300 nan 8.370 nan 0.000 0.493 4 P HA -0.073 nan 4.420 nan 0.000 0.230 4 P C 0.295 177.615 177.300 0.033 0.000 1.158 4 P CA 0.531 63.684 63.100 0.089 0.000 0.769 4 P CB 0.385 32.111 31.700 0.043 0.000 0.807 5 N N -0.580 118.134 118.700 0.024 0.000 2.238 5 N HA 0.019 4.759 4.740 0.000 0.000 0.222 5 N C 1.377 176.833 175.510 -0.091 0.000 1.133 5 N CA -0.239 52.777 53.050 -0.056 0.000 0.854 5 N CB -0.078 38.392 38.487 -0.028 0.000 1.041 5 N HN 0.262 nan 8.380 nan 0.000 0.510 6 Y N 0.887 121.121 120.300 -0.110 0.000 2.193 6 Y HA -0.130 4.420 4.550 0.000 0.000 0.285 6 Y C 2.031 177.789 175.900 -0.237 0.000 1.166 6 Y CA 1.162 59.168 58.100 -0.156 0.000 1.181 6 Y CB -0.485 37.850 38.460 -0.210 0.000 0.976 6 Y HN -0.131 nan 8.280 nan 0.000 0.520 7 R N 0.224 120.103 120.500 -1.035 0.000 2.105 7 R HA -0.104 4.236 4.340 0.000 0.000 0.239 7 R C 2.141 178.313 176.300 -0.212 0.000 1.135 7 R CA 2.070 57.724 56.100 -0.744 0.000 0.967 7 R CB -0.597 29.261 30.300 -0.737 0.000 0.861 7 R HN 0.681 nan 8.270 nan 0.000 0.442 8 T N -3.148 111.309 114.554 -0.162 0.000 3.040 8 T HA 0.084 4.435 4.350 0.000 0.000 0.250 8 T C 1.549 176.243 174.700 -0.009 0.000 1.058 8 T CA 0.435 62.501 62.100 -0.056 0.000 0.988 8 T CB 0.430 69.263 68.868 -0.059 0.000 0.993 8 T HN 0.190 nan 8.240 nan 0.000 0.519 9 S N -0.113 115.589 115.700 0.002 0.000 2.520 9 S HA 0.392 4.862 4.470 0.000 0.000 0.219 9 S C 0.796 175.443 174.600 0.080 0.000 1.028 9 S CA -0.790 57.432 58.200 0.037 0.000 0.921 9 S CB 0.115 63.335 63.200 0.033 0.000 0.844 9 S HN 0.305 nan 8.310 nan 0.000 0.495 10 R N 1.199 121.778 120.500 0.132 0.000 2.604 10 R HA 0.453 4.793 4.340 0.000 0.000 0.287 10 R C -0.740 175.691 176.300 0.219 0.000 0.970 10 R CA -0.490 55.728 56.100 0.196 0.000 0.946 10 R CB 1.141 31.619 30.300 0.296 0.000 1.127 10 R HN 0.328 nan 8.270 nan 0.000 0.473 11 Q N 0.947 120.833 119.800 0.144 0.000 2.314 11 Q HA 0.158 4.498 4.340 0.000 0.000 0.258 11 Q C -0.549 175.475 176.000 0.040 0.000 0.954 11 Q CA -0.222 55.632 55.803 0.084 0.000 0.890 11 Q CB 1.458 30.221 28.738 0.041 0.000 1.210 11 Q HN 0.300 nan 8.270 nan 0.000 0.410 12 V N 4.830 124.695 119.914 -0.081 0.000 2.421 12 V HA -0.033 4.087 4.120 0.000 0.000 0.271 12 V C 0.968 176.958 176.094 -0.175 0.000 1.031 12 V CA 0.250 62.369 62.300 -0.302 0.000 1.032 12 V CB 0.515 32.108 31.823 -0.385 0.000 1.009 12 V HN 0.785 nan 8.190 nan 0.000 0.477 13 V N 2.347 122.166 119.914 -0.158 0.000 3.650 13 V HA 0.720 4.840 4.120 0.000 0.000 0.271 13 V C 0.800 176.831 176.094 -0.105 0.000 1.281 13 V CA 0.851 63.095 62.300 -0.093 0.000 1.120 13 V CB -0.316 31.477 31.823 -0.051 0.000 0.856 13 V HN 0.968 nan 8.190 nan 0.000 0.443 14 G N 0.581 109.288 108.800 -0.154 0.000 2.320 14 G HA2 0.450 4.410 3.960 0.000 0.000 0.296 14 G HA3 0.450 4.410 3.960 0.000 0.000 0.296 14 G C -1.717 173.081 174.900 -0.169 0.000 1.306 14 G CA -0.198 44.822 45.100 -0.133 0.000 0.836 14 G HN 0.512 nan 8.290 nan 0.000 0.517 15 E N -0.640 119.480 120.200 -0.133 0.000 2.244 15 E HA 0.587 4.938 4.350 0.000 0.000 0.266 15 E C -1.450 175.075 176.600 -0.125 0.000 0.914 15 E CA -0.920 55.390 56.400 -0.150 0.000 0.794 15 E CB 2.686 32.307 29.700 -0.131 0.000 1.210 15 E HN 0.594 nan 8.360 nan 0.000 0.414 16 H N 2.440 121.275 119.070 -0.391 0.000 2.924 16 H HA 0.029 4.586 4.556 0.000 0.000 0.333 16 H C -0.583 174.289 175.328 -0.759 0.000 0.979 16 H CA -0.476 55.292 56.048 -0.466 0.000 1.326 16 H CB 0.822 30.360 29.762 -0.374 0.000 1.600 16 H HN 0.572 nan 8.280 nan 0.000 0.520 17 Q N 3.462 122.864 119.800 -0.665 0.000 2.411 17 Q HA -0.223 4.117 4.340 0.000 0.000 0.305 17 Q C 1.040 176.767 176.000 -0.455 0.000 1.273 17 Q CA 1.401 56.863 55.803 -0.569 0.000 0.895 17 Q CB -1.815 26.495 28.738 -0.714 0.000 1.198 17 Q HN 1.178 nan 8.270 nan 0.000 0.470 18 G N -0.262 108.333 108.800 -0.342 0.000 2.195 18 G HA2 -0.288 3.673 3.960 0.000 0.000 0.246 18 G HA3 -0.288 3.673 3.960 0.000 0.000 0.246 18 G C 0.017 174.844 174.900 -0.122 0.000 0.984 18 G CA 0.390 45.380 45.100 -0.183 0.000 0.633 18 G HN 0.874 nan 8.290 nan 0.000 0.525 19 H N -0.226 118.791 119.070 -0.088 0.000 2.621 19 H HA 0.759 5.315 4.556 0.000 0.000 0.360 19 H C -0.088 175.189 175.328 -0.084 0.000 1.163 19 H CA -0.848 55.169 56.048 -0.051 0.000 1.194 19 H CB 1.421 31.173 29.762 -0.017 0.000 1.649 19 H HN 0.128 nan 8.280 nan 0.000 0.532 20 K N 0.978 121.433 120.400 0.092 0.000 2.258 20 K HA 0.321 4.641 4.320 0.000 0.000 0.264 20 K C -0.596 175.922 176.600 -0.136 0.000 1.007 20 K CA -0.485 55.734 56.287 -0.112 0.000 0.941 20 K CB 1.117 33.462 32.500 -0.258 0.000 0.966 20 K HN 0.274 nan 8.250 nan 0.000 0.480 21 V N 3.159 122.877 119.914 -0.326 0.000 2.448 21 V HA 0.240 4.360 4.120 0.000 0.000 0.295 21 V C -1.199 174.708 176.094 -0.311 0.000 1.025 21 V CA -0.815 61.283 62.300 -0.336 0.000 0.859 21 V CB 0.786 32.336 31.823 -0.454 0.000 0.988 21 V HN 0.558 nan 8.190 nan 0.000 0.431 22 Y N 2.989 123.249 120.300 -0.066 0.000 2.353 22 Y HA 0.639 5.190 4.550 0.000 0.000 0.340 22 Y C 1.021 176.923 175.900 0.003 0.000 0.972 22 Y CA -0.167 57.946 58.100 0.020 0.000 1.157 22 Y CB 1.596 40.147 38.460 0.151 0.000 1.157 22 Y HN 0.760 nan 8.280 nan 0.000 0.495 23 G N 3.795 112.659 108.800 0.107 0.000 2.510 23 G HA2 0.464 4.424 3.960 0.000 0.000 0.280 23 G HA3 0.464 4.424 3.960 0.000 0.000 0.280 23 G C -2.669 172.287 174.900 0.093 0.000 1.386 23 G CA -1.532 43.611 45.100 0.072 0.000 1.047 23 G HN 0.341 nan 8.290 nan 0.000 0.527 24 P HA 0.424 nan 4.420 nan 0.000 0.277 24 P C -0.970 176.365 177.300 0.059 0.000 1.240 24 P CA -0.339 62.792 63.100 0.053 0.000 0.798 24 P CB 1.838 33.566 31.700 0.047 0.000 0.979 25 V N 1.881 121.826 119.914 0.051 0.000 2.638 25 V HA 0.358 4.478 4.120 0.000 0.000 0.306 25 V C -0.655 175.477 176.094 0.064 0.000 1.052 25 V CA -0.153 62.186 62.300 0.066 0.000 0.885 25 V CB 1.872 33.729 31.823 0.057 0.000 0.999 25 V HN 0.596 nan 8.190 nan 0.000 0.424 26 D N 5.362 125.811 120.400 0.081 0.000 2.364 26 D HA 0.447 5.087 4.640 0.000 0.000 0.251 26 D C -2.854 173.498 176.300 0.087 0.000 1.282 26 D CA -1.408 52.635 54.000 0.071 0.000 0.927 26 D CB 2.064 42.898 40.800 0.057 0.000 1.267 26 D HN 0.236 nan 8.370 nan 0.000 0.531 27 P HA 0.173 nan 4.420 nan 0.000 0.269 27 P C -1.873 175.474 177.300 0.078 0.000 1.215 27 P CA -0.954 62.209 63.100 0.105 0.000 0.780 27 P CB 0.477 32.234 31.700 0.096 0.000 0.898 28 P HA 0.115 nan 4.420 nan 0.000 0.261 28 P C 0.455 177.867 177.300 0.186 0.000 1.268 28 P CA 0.650 63.821 63.100 0.119 0.000 0.833 28 P CB 0.481 32.228 31.700 0.078 0.000 1.231 29 K N -0.242 120.238 120.400 0.133 0.000 2.323 29 K HA 0.185 4.506 4.320 0.000 0.000 0.197 29 K C 0.457 177.184 176.600 0.212 0.000 1.043 29 K CA 0.441 56.780 56.287 0.086 0.000 0.997 29 K CB 0.687 33.181 32.500 -0.010 0.000 0.807 29 K HN 0.065 nan 8.250 nan 0.000 0.497 30 V N 2.491 122.537 119.914 0.220 0.000 2.407 30 V HA 0.252 4.372 4.120 0.000 0.000 0.291 30 V C 0.614 176.832 176.094 0.206 0.000 1.018 30 V CA -0.331 62.101 62.300 0.219 0.000 0.842 30 V CB 1.739 33.640 31.823 0.129 0.000 0.996 30 V HN 0.091 nan 8.190 nan 0.000 0.426 31 L N 3.518 124.866 121.223 0.208 0.000 3.039 31 L HA 0.502 4.842 4.340 0.000 0.000 0.269 31 L C 1.243 178.188 176.870 0.125 0.000 1.169 31 L CA 0.529 55.473 54.840 0.173 0.000 0.986 31 L CB 0.514 42.690 42.059 0.195 0.000 1.377 31 L HN 0.930 nan 8.230 nan 0.000 0.575 32 G N 1.695 110.561 108.800 0.110 0.000 2.645 32 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 32 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 32 G C -0.481 174.420 174.900 0.002 0.000 1.322 32 G CA -0.416 44.722 45.100 0.064 0.000 0.898 32 G HN 0.062 nan 8.290 nan 0.000 0.573 33 I N 1.097 121.649 120.570 -0.029 0.000 2.377 33 I HA 0.375 4.546 4.170 0.000 0.000 0.293 33 I C 0.318 176.383 176.117 -0.087 0.000 0.987 33 I CA -0.571 60.646 61.300 -0.138 0.000 1.185 33 I CB 1.548 39.323 38.000 -0.374 0.000 1.341 33 I HN 0.444 nan 8.210 nan 0.000 0.455 34 H N 4.407 123.232 119.070 -0.409 0.000 2.476 34 H HA 0.569 5.125 4.556 0.000 0.000 0.328 34 H C 0.226 175.439 175.328 -0.191 0.000 1.073 34 H CA -0.331 55.525 56.048 -0.320 0.000 1.229 34 H CB 1.808 31.200 29.762 -0.617 0.000 1.432 34 H HN 0.882 nan 8.280 nan 0.000 0.477 35 G N 1.917 110.753 108.800 0.059 0.000 2.629 35 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 35 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 35 G C 0.173 175.260 174.900 0.312 0.000 1.232 35 G CA -0.121 45.029 45.100 0.082 0.000 0.803 35 G HN 0.559 nan 8.290 nan 0.000 0.638 36 T N 0.749 115.467 114.554 0.273 0.000 3.138 36 T HA 0.227 4.578 4.350 0.000 0.000 0.245 36 T C 2.579 177.383 174.700 0.173 0.000 0.982 36 T CA 1.157 63.421 62.100 0.274 0.000 1.134 36 T CB -0.003 69.015 68.868 0.250 0.000 1.032 36 T HN 0.447 nan 8.240 nan 0.000 0.442 37 I N 1.460 122.114 120.570 0.139 0.000 2.202 37 I HA -0.004 4.166 4.170 0.000 0.000 0.242 37 I C 0.212 176.421 176.117 0.153 0.000 1.091 37 I CA 0.945 62.336 61.300 0.152 0.000 1.368 37 I CB 0.130 38.216 38.000 0.143 0.000 1.058 37 I HN 0.009 nan 8.210 nan 0.000 0.410 38 V N 1.386 121.349 119.914 0.083 0.000 2.349 38 V HA 0.524 4.644 4.120 0.000 0.000 0.284 38 V C 0.214 176.353 176.094 0.074 0.000 1.014 38 V CA -0.704 61.632 62.300 0.060 0.000 0.826 38 V CB 0.840 32.605 31.823 -0.096 0.000 1.009 38 V HN 0.243 nan 8.190 nan 0.000 0.431 39 G N 3.431 112.303 108.800 0.120 0.000 2.335 39 G HA2 0.596 4.556 3.960 0.000 0.000 0.316 39 G HA3 0.596 4.556 3.960 0.000 0.000 0.316 39 G C -0.897 173.995 174.900 -0.013 0.000 1.129 39 G CA -0.415 44.681 45.100 -0.007 0.000 0.899 39 G HN 0.521 nan 8.290 nan 0.000 0.448 40 V N 3.028 122.947 119.914 0.009 0.000 2.378 40 V HA 0.218 4.338 4.120 0.000 0.000 0.288 40 V C -0.606 175.540 176.094 0.086 0.000 1.016 40 V CA -0.979 61.388 62.300 0.112 0.000 0.840 40 V CB 1.716 33.713 31.823 0.290 0.000 0.994 40 V HN 0.757 nan 8.190 nan 0.000 0.431 41 D N 4.126 124.560 120.400 0.057 0.000 2.374 41 D HA 0.155 4.795 4.640 0.000 0.000 0.240 41 D C 0.764 177.204 176.300 0.233 0.000 1.229 41 D CA -0.204 53.835 54.000 0.066 0.000 0.895 41 D CB 0.653 41.462 40.800 0.015 0.000 1.046 41 D HN 0.333 nan 8.370 nan 0.000 0.498 42 F N 1.644 121.568 119.950 -0.043 0.000 2.333 42 F HA -0.115 4.412 4.527 0.000 0.000 0.300 42 F C 1.885 177.592 175.800 -0.156 0.000 1.083 42 F CA 0.642 58.565 58.000 -0.128 0.000 1.395 42 F CB -0.160 38.725 39.000 -0.192 0.000 1.056 42 F HN 0.417 nan 8.300 nan 0.000 0.529 43 D N -0.646 119.862 120.400 0.180 0.000 2.347 43 D HA 0.018 4.658 4.640 0.000 0.000 0.213 43 D C 2.291 178.738 176.300 0.244 0.000 0.985 43 D CA 0.542 54.713 54.000 0.286 0.000 0.879 43 D CB 0.252 41.207 40.800 0.258 0.000 0.919 43 D HN 0.304 nan 8.370 nan 0.000 0.526 44 L N -0.072 121.246 121.223 0.157 0.000 2.467 44 L HA 0.139 4.479 4.340 0.000 0.000 0.213 44 L C 1.192 178.118 176.870 0.094 0.000 1.053 44 L CA -0.111 54.796 54.840 0.111 0.000 0.847 44 L CB 0.486 42.589 42.059 0.074 0.000 1.075 44 L HN -0.018 nan 8.230 nan 0.000 0.479 45 C N 2.685 122.036 119.300 0.086 0.000 2.523 45 C HA 0.016 4.476 4.460 0.000 0.000 0.406 45 C C 1.772 176.792 174.990 0.051 0.000 1.449 45 C CA -0.333 58.713 59.018 0.047 0.000 1.588 45 C CB -0.811 26.936 27.740 0.012 0.000 2.514 45 C HN 0.476 nan 8.230 nan 0.000 0.606 46 I N 4.455 125.052 120.570 0.045 0.000 3.927 46 I HA 0.415 4.586 4.170 0.000 0.000 0.332 46 I C 1.024 177.165 176.117 0.040 0.000 1.485 46 I CA 0.411 61.736 61.300 0.040 0.000 1.131 46 I CB -0.514 37.504 38.000 0.030 0.000 1.092 46 I HN 0.969 nan 8.210 nan 0.000 0.410 47 A N 1.806 124.680 122.820 0.090 0.000 2.914 47 A HA -0.311 4.010 4.320 0.000 0.000 0.280 47 A C 0.970 178.699 177.584 0.240 0.000 1.447 47 A CA 1.203 53.368 52.037 0.214 0.000 0.759 47 A CB -2.867 16.119 19.000 -0.024 0.000 1.034 47 A HN 0.785 nan 8.150 nan 0.000 0.529 48 D N -0.770 119.724 120.400 0.157 0.000 2.117 48 D HA 0.243 4.883 4.640 0.000 0.000 0.198 48 D C 1.878 178.275 176.300 0.162 0.000 0.982 48 D CA 2.766 56.830 54.000 0.108 0.000 0.828 48 D CB -0.172 40.648 40.800 0.034 0.000 0.967 48 D HN 1.878 nan 8.370 nan 0.000 0.464 49 G N -0.598 108.288 108.800 0.143 0.000 2.199 49 G HA2 -0.373 3.588 3.960 0.000 0.000 0.254 49 G HA3 -0.373 3.588 3.960 0.000 0.000 0.254 49 G C 1.279 176.111 174.900 -0.113 0.000 0.982 49 G CA 1.066 46.179 45.100 0.021 0.000 0.632 49 G HN 0.405 nan 8.290 nan 0.000 0.529 50 S N -0.078 115.570 115.700 -0.087 0.000 2.374 50 S HA -0.258 4.212 4.470 0.000 0.000 0.227 50 S C 2.888 177.384 174.600 -0.173 0.000 1.037 50 S CA 2.917 61.058 58.200 -0.098 0.000 1.024 50 S CB -0.912 62.244 63.200 -0.073 0.000 0.861 50 S HN 1.574 nan 8.310 nan 0.000 0.456 51 C N 0.786 119.898 119.300 -0.312 0.000 2.429 51 C HA 0.070 4.530 4.460 0.000 0.000 0.277 51 C C 2.349 177.081 174.990 -0.429 0.000 1.262 51 C CA 0.525 59.239 59.018 -0.506 0.000 1.733 51 C CB -1.776 25.338 27.740 -1.043 0.000 2.010 51 C HN 0.619 nan 8.230 nan 0.000 0.483 52 I N 1.509 121.819 120.570 -0.434 0.000 2.353 52 I HA -0.136 4.034 4.170 0.000 0.000 0.248 52 I C 2.742 178.788 176.117 -0.118 0.000 1.119 52 I CA 1.818 62.956 61.300 -0.270 0.000 1.417 52 I CB -0.824 36.879 38.000 -0.496 0.000 1.078 52 I HN 0.363 nan 8.210 nan 0.000 0.421 53 T N 0.508 114.995 114.554 -0.112 0.000 2.985 53 T HA 0.035 4.385 4.350 0.000 0.000 0.266 53 T C 1.856 176.540 174.700 -0.026 0.000 1.076 53 T CA 1.225 63.297 62.100 -0.047 0.000 1.135 53 T CB 0.037 68.889 68.868 -0.027 0.000 0.890 53 T HN 0.444 nan 8.240 nan 0.000 0.480 54 A N -0.084 122.717 122.820 -0.032 0.000 2.044 54 A HA 0.160 4.481 4.320 0.000 0.000 0.213 54 A C 1.430 179.027 177.584 0.023 0.000 1.169 54 A CA -0.143 51.889 52.037 -0.008 0.000 0.724 54 A CB -0.562 18.426 19.000 -0.020 0.000 0.840 54 A HN 0.532 nan 8.150 nan 0.000 0.463 55 C N 2.763 122.101 119.300 0.063 0.000 2.657 55 C HA 0.294 4.754 4.460 0.000 0.000 0.404 55 C C -0.496 174.512 174.990 0.030 0.000 1.369 55 C CA -0.944 58.127 59.018 0.088 0.000 1.665 55 C CB 0.165 28.024 27.740 0.199 0.000 2.453 55 C HN 0.468 nan 8.230 nan 0.000 0.599 56 P HA -0.029 nan 4.420 nan 0.000 0.233 56 P C 0.647 177.934 177.300 -0.023 0.000 1.167 56 P CA 1.164 64.260 63.100 -0.008 0.000 0.770 56 P CB 0.159 31.852 31.700 -0.011 0.000 0.837 57 V N -0.417 119.473 119.914 -0.040 0.000 3.070 57 V HA 0.259 4.379 4.120 0.000 0.000 0.345 57 V C -0.542 175.510 176.094 -0.070 0.000 1.403 57 V CA -0.403 61.861 62.300 -0.060 0.000 1.155 57 V CB -1.810 29.960 31.823 -0.089 0.000 1.140 57 V HN 0.054 nan 8.190 nan 0.000 0.505 58 N N -0.456 118.218 118.700 -0.043 0.000 2.669 58 N HA -0.186 4.554 4.740 0.000 0.000 0.266 58 N C 0.841 176.292 175.510 -0.098 0.000 1.024 58 N CA 0.688 53.718 53.050 -0.034 0.000 0.766 58 N CB -0.862 37.611 38.487 -0.025 0.000 0.898 58 N HN 0.350 nan 8.380 nan 0.000 0.548 59 V N -0.637 119.156 119.914 -0.203 0.000 2.427 59 V HA -0.138 3.983 4.120 0.000 0.000 0.248 59 V C 0.864 176.689 176.094 -0.448 0.000 1.051 59 V CA 1.558 63.598 62.300 -0.435 0.000 1.048 59 V CB -0.292 31.049 31.823 -0.803 0.000 0.666 59 V HN 0.386 nan 8.190 nan 0.000 0.456 60 F N -0.430 119.455 119.950 -0.107 0.000 2.379 60 F HA 0.637 5.164 4.527 0.000 0.000 0.332 60 F C 0.226 175.928 175.800 -0.163 0.000 1.096 60 F CA -0.356 57.562 58.000 -0.138 0.000 1.105 60 F CB 0.952 39.830 39.000 -0.204 0.000 1.189 60 F HN -0.050 nan 8.300 nan 0.000 0.515 61 Q N 1.049 120.883 119.800 0.057 0.000 2.359 61 Q HA 0.310 4.651 4.340 0.000 0.000 0.274 61 Q C -1.615 174.414 176.000 0.048 0.000 1.074 61 Q CA -0.833 54.976 55.803 0.009 0.000 0.810 61 Q CB 1.831 30.621 28.738 0.085 0.000 1.342 61 Q HN 0.670 nan 8.270 nan 0.000 0.427 62 W N 2.376 123.741 121.300 0.108 0.000 2.223 62 W HA 0.140 4.800 4.660 0.000 0.000 0.334 62 W C -0.354 176.260 176.519 0.158 0.000 1.334 62 W CA 0.090 57.481 57.345 0.077 0.000 1.246 62 W CB 0.393 29.871 29.460 0.030 0.000 1.184 62 W HN 0.485 nan 8.180 nan 0.000 0.563 63 Y N 2.948 123.416 120.300 0.280 0.000 2.386 63 Y HA 0.218 4.768 4.550 0.000 0.000 0.334 63 Y C -0.541 175.372 175.900 0.022 0.000 1.002 63 Y CA -1.296 56.887 58.100 0.138 0.000 1.068 63 Y CB 0.975 39.520 38.460 0.140 0.000 1.203 63 Y HN 0.331 nan 8.280 nan 0.000 0.443 64 D N 2.749 122.860 120.400 -0.483 0.000 2.389 64 D HA 0.240 4.880 4.640 0.000 0.000 0.247 64 D C -0.368 175.552 176.300 -0.633 0.000 1.128 64 D CA 0.635 54.364 54.000 -0.451 0.000 0.884 64 D CB 0.981 41.603 40.800 -0.298 0.000 1.194 64 D HN 0.551 nan 8.370 nan 0.000 0.441 65 T N -0.111 114.232 114.554 -0.353 0.000 3.542 65 T HA 0.343 4.693 4.350 0.000 0.000 0.276 65 T C -2.786 171.859 174.700 -0.091 0.000 1.412 65 T CA -1.869 60.096 62.100 -0.224 0.000 1.664 65 T CB 0.761 69.513 68.868 -0.194 0.000 0.863 65 T HN 0.050 nan 8.240 nan 0.000 0.661 66 P HA 0.314 nan 4.420 nan 0.000 0.264 66 P C 1.238 178.536 177.300 -0.003 0.000 1.193 66 P CA 1.042 64.110 63.100 -0.053 0.000 0.763 66 P CB 0.626 32.291 31.700 -0.060 0.000 0.810 67 G N 1.403 110.204 108.800 0.001 0.000 2.241 67 G HA2 -0.242 3.719 3.960 0.000 0.000 0.244 67 G HA3 -0.242 3.719 3.960 0.000 0.000 0.244 67 G C 0.388 175.306 174.900 0.029 0.000 0.998 67 G CA 0.001 45.106 45.100 0.009 0.000 0.621 67 G HN 0.841 nan 8.290 nan 0.000 0.519 68 H N 3.131 122.188 119.070 -0.021 0.000 2.886 68 H HA 0.224 4.780 4.556 0.000 0.000 0.329 68 H C -0.721 174.600 175.328 -0.012 0.000 1.044 68 H CA -0.299 55.748 56.048 -0.003 0.000 1.456 68 H CB 1.649 31.415 29.762 0.006 0.000 1.464 68 H HN 0.174 nan 8.280 nan 0.000 0.573 69 P HA -0.084 nan 4.420 nan 0.000 0.222 69 P C 0.788 177.990 177.300 -0.163 0.000 1.147 69 P CA 1.209 64.143 63.100 -0.277 0.000 0.790 69 P CB 0.224 31.750 31.700 -0.291 0.000 0.780 70 A N -0.480 122.276 122.820 -0.108 0.000 2.044 70 A HA 0.270 4.591 4.320 0.000 0.000 0.213 70 A C 0.974 178.616 177.584 0.097 0.000 1.169 70 A CA 1.033 53.115 52.037 0.075 0.000 0.724 70 A CB -0.184 18.947 19.000 0.217 0.000 0.840 70 A HN 0.407 nan 8.150 nan 0.000 0.463 71 S N -2.315 113.470 115.700 0.143 0.000 2.597 71 S HA 0.325 4.795 4.470 0.000 0.000 0.274 71 S C -0.556 174.044 174.600 0.000 0.000 1.132 71 S CA -0.543 57.673 58.200 0.027 0.000 0.835 71 S CB 0.531 63.725 63.200 -0.010 0.000 1.092 71 S HN 0.027 nan 8.310 nan 0.000 0.457 72 E N 0.408 120.562 120.200 -0.077 0.000 2.489 72 E HA 0.268 4.618 4.350 0.000 0.000 0.193 72 E C -0.141 176.354 176.600 -0.176 0.000 1.057 72 E CA 0.441 56.776 56.400 -0.109 0.000 0.866 72 E CB 0.136 29.764 29.700 -0.120 0.000 0.916 72 E HN 0.450 nan 8.360 nan 0.000 0.500 73 K N 0.187 120.472 120.400 -0.193 0.000 2.532 73 K HA 0.426 4.746 4.320 0.000 0.000 0.265 73 K C -1.076 175.456 176.600 -0.112 0.000 0.948 73 K CA -0.617 55.544 56.287 -0.210 0.000 0.842 73 K CB 1.987 34.245 32.500 -0.403 0.000 1.392 73 K HN -0.246 nan 8.250 nan 0.000 0.436 74 K N 0.203 120.574 120.400 -0.050 0.000 2.508 74 K HA 0.502 4.822 4.320 0.000 0.000 0.260 74 K C -1.533 175.081 176.600 0.023 0.000 0.949 74 K CA -0.604 55.565 56.287 -0.197 0.000 0.834 74 K CB 2.139 34.006 32.500 -1.055 0.000 1.365 74 K HN 0.607 nan 8.250 nan 0.000 0.437 75 A N 1.874 124.665 122.820 -0.048 0.000 2.376 75 A HA 0.184 4.504 4.320 0.000 0.000 0.298 75 A C -0.812 176.870 177.584 0.164 0.000 1.271 75 A CA 0.078 52.063 52.037 -0.086 0.000 0.926 75 A CB -0.409 18.416 19.000 -0.292 0.000 1.141 75 A HN 0.653 nan 8.150 nan 0.000 0.539 76 D N 3.475 124.006 120.400 0.219 0.000 2.232 76 D HA 0.400 5.040 4.640 0.000 0.000 0.242 76 D C -2.165 174.247 176.300 0.187 0.000 1.093 76 D CA -1.751 52.445 54.000 0.327 0.000 0.845 76 D CB 1.391 42.422 40.800 0.385 0.000 1.124 76 D HN 0.248 nan 8.370 nan 0.000 0.467 77 P HA 0.105 nan 4.420 nan 0.000 0.226 77 P C 0.802 177.978 177.300 -0.207 0.000 1.783 77 P CA -0.016 62.955 63.100 -0.216 0.000 0.980 77 P CB -0.125 31.438 31.700 -0.228 0.000 1.967 78 I N 0.951 121.487 120.570 -0.057 0.000 2.676 78 I HA -0.094 4.076 4.170 0.000 0.000 0.259 78 I C 0.554 176.665 176.117 -0.010 0.000 1.194 78 I CA 0.999 62.337 61.300 0.062 0.000 1.473 78 I CB 0.099 38.134 38.000 0.059 0.000 1.096 78 I HN 0.030 nan 8.210 nan 0.000 0.443 79 N N 0.614 119.251 118.700 -0.104 0.000 2.389 79 N HA -0.001 4.739 4.740 0.000 0.000 0.260 79 N C 1.004 176.418 175.510 -0.161 0.000 1.191 79 N CA -0.075 52.908 53.050 -0.112 0.000 0.885 79 N CB 0.355 38.774 38.487 -0.114 0.000 1.162 79 N HN 0.389 nan 8.380 nan 0.000 0.512 80 E N 0.576 120.676 120.200 -0.168 0.000 2.333 80 E HA -0.274 4.076 4.350 0.000 0.000 0.200 80 E C 1.260 177.778 176.600 -0.137 0.000 1.010 80 E CA 1.009 57.295 56.400 -0.190 0.000 0.841 80 E CB -0.073 29.547 29.700 -0.134 0.000 0.757 80 E HN 0.438 nan 8.360 nan 0.000 0.508 81 Q N 0.140 119.887 119.800 -0.089 0.000 2.291 81 Q HA -0.053 4.287 4.340 0.000 0.000 0.206 81 Q C 2.018 177.951 176.000 -0.112 0.000 0.976 81 Q CA 1.277 57.039 55.803 -0.068 0.000 0.875 81 Q CB -0.005 28.710 28.738 -0.038 0.000 0.927 81 Q HN 0.525 nan 8.270 nan 0.000 0.450 82 A N 0.287 123.019 122.820 -0.147 0.000 2.208 82 A HA -0.024 4.296 4.320 0.000 0.000 0.209 82 A C 1.074 178.509 177.584 -0.248 0.000 1.161 82 A CA -0.196 51.745 52.037 -0.161 0.000 0.782 82 A CB -0.368 18.551 19.000 -0.135 0.000 0.816 82 A HN 0.439 nan 8.150 nan 0.000 0.477 83 C N 1.899 120.988 119.300 -0.350 0.000 2.538 83 C HA 0.226 4.687 4.460 0.000 0.000 0.408 83 C C 1.522 176.037 174.990 -0.792 0.000 1.421 83 C CA 0.182 58.879 59.018 -0.534 0.000 1.642 83 C CB -0.718 26.659 27.740 -0.606 0.000 2.553 83 C HN 0.616 nan 8.230 nan 0.000 0.604 84 I N 3.572 123.801 120.570 -0.568 0.000 3.914 84 I HA 0.353 4.523 4.170 0.000 0.000 0.333 84 I C 0.368 176.352 176.117 -0.223 0.000 1.449 84 I CA -0.317 60.740 61.300 -0.405 0.000 1.135 84 I CB -1.616 36.301 38.000 -0.138 0.000 1.073 84 I HN 0.710 nan 8.210 nan 0.000 0.401 85 F N 0.648 120.597 119.950 -0.001 0.000 3.090 85 F HA -0.276 4.251 4.527 0.000 0.000 0.282 85 F C 2.118 177.926 175.800 0.014 0.000 0.923 85 F CA 0.742 58.747 58.000 0.008 0.000 0.977 85 F CB -2.620 36.383 39.000 0.004 0.000 0.954 85 F HN 0.556 nan 8.300 nan 0.000 0.695 86 C N -1.768 117.584 119.300 0.087 0.000 2.432 86 C HA -0.018 4.442 4.460 0.000 0.000 0.282 86 C C 2.136 177.174 174.990 0.081 0.000 1.388 86 C CA 0.594 59.656 59.018 0.073 0.000 1.777 86 C CB -0.123 27.637 27.740 0.034 0.000 1.882 86 C HN 0.734 nan 8.230 nan 0.000 0.520 87 M N -0.693 118.965 119.600 0.098 0.000 2.939 87 M HA -0.237 4.243 4.480 0.000 0.000 0.194 87 M C 1.255 177.598 176.300 0.071 0.000 0.617 87 M CA 1.117 56.475 55.300 0.097 0.000 0.734 87 M CB -2.714 29.939 32.600 0.088 0.000 2.637 87 M HN 0.710 nan 8.290 nan 0.000 0.316 88 A N 0.189 123.046 122.820 0.061 0.000 1.877 88 A HA -0.176 4.145 4.320 0.000 0.000 0.216 88 A C 2.306 179.910 177.584 0.034 0.000 1.186 88 A CA 2.610 54.672 52.037 0.041 0.000 0.620 88 A CB -1.109 17.911 19.000 0.033 0.000 0.822 88 A HN 1.026 nan 8.150 nan 0.000 0.443 89 C N -0.249 119.085 119.300 0.057 0.000 2.398 89 C HA -0.114 4.346 4.460 0.000 0.000 0.276 89 C C 2.586 177.574 174.990 -0.002 0.000 1.222 89 C CA 1.073 60.099 59.018 0.015 0.000 1.746 89 C CB -1.997 25.816 27.740 0.122 0.000 2.039 89 C HN 0.836 nan 8.230 nan 0.000 0.470 90 V N 0.862 120.806 119.914 0.049 0.000 2.392 90 V HA -0.174 3.946 4.120 0.000 0.000 0.249 90 V C 2.210 178.315 176.094 0.020 0.000 1.059 90 V CA 2.589 64.914 62.300 0.041 0.000 1.051 90 V CB -1.088 30.775 31.823 0.066 0.000 0.658 90 V HN 0.641 nan 8.190 nan 0.000 0.455 91 N N 0.871 119.582 118.700 0.018 0.000 2.446 91 N HA 0.012 4.752 4.740 0.000 0.000 0.179 91 N C 1.673 177.183 175.510 -0.001 0.000 1.054 91 N CA 1.644 54.701 53.050 0.011 0.000 0.905 91 N CB 0.748 39.245 38.487 0.016 0.000 0.973 91 N HN 0.725 nan 8.380 nan 0.000 0.448 92 V N -2.111 117.794 119.914 -0.015 0.000 3.565 92 V HA 0.239 4.359 4.120 0.000 0.000 0.260 92 V C 1.174 177.245 176.094 -0.038 0.000 1.231 92 V CA -0.454 61.831 62.300 -0.026 0.000 1.100 92 V CB -0.668 31.133 31.823 -0.036 0.000 0.807 92 V HN 0.086 nan 8.190 nan 0.000 0.454 93 C N 4.725 123.997 119.300 -0.047 0.000 2.648 93 C HA 0.387 4.847 4.460 0.000 0.000 0.415 93 C C 0.248 175.225 174.990 -0.022 0.000 1.366 93 C CA -0.491 58.497 59.018 -0.051 0.000 1.756 93 C CB 0.686 28.391 27.740 -0.059 0.000 2.549 93 C HN 0.548 nan 8.230 nan 0.000 0.597 94 P HA -0.050 nan 4.420 nan 0.000 0.229 94 P C 0.742 178.043 177.300 0.002 0.000 1.160 94 P CA 1.475 64.572 63.100 -0.005 0.000 0.777 94 P CB -0.137 31.561 31.700 -0.002 0.000 0.814 95 V N -5.071 114.845 119.914 0.003 0.000 3.427 95 V HA 0.685 4.805 4.120 0.000 0.000 0.305 95 V C 0.923 177.025 176.094 0.014 0.000 1.412 95 V CA -0.371 61.936 62.300 0.012 0.000 1.086 95 V CB -0.942 30.893 31.823 0.020 0.000 0.964 95 V HN 0.103 nan 8.190 nan 0.000 0.439 96 A N 0.711 123.536 122.820 0.008 0.000 2.610 96 A HA -0.091 4.229 4.320 0.000 0.000 0.299 96 A C 1.433 179.028 177.584 0.018 0.000 1.487 96 A CA 1.048 53.093 52.037 0.014 0.000 0.743 96 A CB -1.587 17.424 19.000 0.018 0.000 1.070 96 A HN 1.931 nan 8.150 nan 0.000 0.439 97 A N -0.642 122.186 122.820 0.014 0.000 2.275 97 A HA 0.550 4.871 4.320 0.000 0.000 0.212 97 A C 0.752 178.349 177.584 0.022 0.000 1.201 97 A CA 0.938 52.988 52.037 0.022 0.000 0.843 97 A CB 0.044 19.063 19.000 0.031 0.000 0.873 97 A HN 0.940 nan 8.150 nan 0.000 0.492 98 I N 0.094 120.680 120.570 0.027 0.000 2.474 98 I HA 0.346 4.516 4.170 0.000 0.000 0.294 98 I C -1.189 174.973 176.117 0.076 0.000 1.005 98 I CA -0.688 60.648 61.300 0.060 0.000 1.113 98 I CB 1.929 39.974 38.000 0.074 0.000 1.289 98 I HN 0.059 nan 8.210 nan 0.000 0.436 99 D N 5.875 126.336 120.400 0.101 0.000 2.788 99 D HA 0.383 5.023 4.640 0.000 0.000 0.247 99 D C -1.731 174.672 176.300 0.171 0.000 1.236 99 D CA -0.230 53.852 54.000 0.136 0.000 0.898 99 D CB 2.814 43.724 40.800 0.182 0.000 1.401 99 D HN 0.175 nan 8.370 nan 0.000 0.549 100 V N 4.435 124.441 119.914 0.154 0.000 2.495 100 V HA 0.529 4.649 4.120 0.000 0.000 0.298 100 V C -0.300 175.883 176.094 0.148 0.000 1.031 100 V CA -0.485 61.924 62.300 0.182 0.000 0.871 100 V CB 1.874 33.830 31.823 0.221 0.000 0.988 100 V HN 0.527 nan 8.190 nan 0.000 0.432 101 K N 6.658 127.144 120.400 0.143 0.000 2.561 101 K HA 0.477 4.797 4.320 0.000 0.000 0.254 101 K C -3.058 173.545 176.600 0.005 0.000 0.942 101 K CA -1.601 54.691 56.287 0.008 0.000 0.818 101 K CB 2.765 35.241 32.500 -0.039 0.000 1.306 101 K HN 0.303 nan 8.250 nan 0.000 0.435 102 P HA -0.062 nan 4.420 nan 0.000 0.275 102 P C -2.473 174.840 177.300 0.022 0.000 1.227 102 P CA -0.339 62.570 63.100 -0.317 0.000 0.808 102 P CB -0.254 31.141 31.700 -0.509 0.000 0.858 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P CA 0.000 63.148 63.100 0.080 0.000 0.800 103 P CB 0.000 31.759 31.700 0.099 0.000 0.726