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 1g7i_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPAS LSASVGETVT ITcRASGNIH NYLAWYQQKQ GKSPQLLVYY DATA SEQUENCE TTTLADGVPS RFSGSGSGTQ YSLKINSLQP EDFGSYYcQH FFSTPRTFGG 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 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.028 54.000 0.047 0.000 0.868 1 D CB 0.000 40.831 40.800 0.052 0.000 0.688 2 I N 1.141 121.724 120.570 0.022 0.000 2.371 2 I HA 0.281 4.453 4.170 0.003 0.000 0.290 2 I C -0.065 176.030 176.117 -0.036 0.000 1.028 2 I CA -0.577 60.674 61.300 -0.082 0.000 1.345 2 I CB 1.103 38.911 38.000 -0.319 0.000 1.407 2 I HN -0.020 nan 8.210 nan 0.000 0.501 3 V N 7.684 127.585 119.914 -0.021 0.000 2.547 3 V HA 0.418 4.539 4.120 0.003 0.000 0.299 3 V C 0.044 176.145 176.094 0.013 0.000 1.040 3 V CA -0.680 61.633 62.300 0.022 0.000 0.913 3 V CB 1.952 33.793 31.823 0.031 0.000 0.992 3 V HN 0.463 nan 8.190 nan 0.000 0.449 4 L N 3.405 124.657 121.223 0.049 0.000 2.296 4 L HA 0.532 4.874 4.340 0.003 0.000 0.286 4 L C -0.003 176.911 176.870 0.073 0.000 1.023 4 L CA -0.205 54.665 54.840 0.050 0.000 0.812 4 L CB 1.882 43.974 42.059 0.055 0.000 1.223 4 L HN 0.601 nan 8.230 nan 0.000 0.421 5 T N 2.702 117.298 114.554 0.071 0.000 2.770 5 T HA 0.248 4.599 4.350 0.003 0.000 0.297 5 T C -0.363 174.399 174.700 0.104 0.000 0.997 5 T CA -0.347 61.801 62.100 0.081 0.000 0.949 5 T CB 1.096 70.002 68.868 0.064 0.000 0.941 5 T HN 0.477 nan 8.240 nan 0.000 0.457 6 Q N 2.388 122.261 119.800 0.122 0.000 2.290 6 Q HA 0.605 4.947 4.340 0.003 0.000 0.259 6 Q C -0.916 175.164 176.000 0.132 0.000 0.941 6 Q CA -0.399 55.498 55.803 0.157 0.000 0.912 6 Q CB 0.962 29.813 28.738 0.188 0.000 1.244 6 Q HN 0.581 nan 8.270 nan 0.000 0.441 7 S N 4.280 120.059 115.700 0.132 0.000 2.541 7 S HA 0.687 5.159 4.470 0.003 0.000 0.280 7 S C -2.664 171.987 174.600 0.086 0.000 1.112 7 S CA -1.356 56.901 58.200 0.094 0.000 0.925 7 S CB 1.622 64.864 63.200 0.068 0.000 1.067 7 S HN 0.583 nan 8.310 nan 0.000 0.479 8 P HA 0.383 nan 4.420 nan 0.000 0.281 8 P C 0.046 177.381 177.300 0.058 0.000 1.281 8 P CA -0.421 62.710 63.100 0.051 0.000 0.811 8 P CB 1.003 32.723 31.700 0.034 0.000 1.154 9 A N 0.721 123.572 122.820 0.052 0.000 1.968 9 A HA 0.060 4.382 4.320 0.003 0.000 0.217 9 A C 1.128 178.741 177.584 0.047 0.000 1.169 9 A CA 1.548 53.617 52.037 0.052 0.000 0.638 9 A CB -0.844 18.185 19.000 0.049 0.000 0.812 9 A HN 0.728 nan 8.150 nan 0.000 0.446 10 S N -2.154 113.572 115.700 0.045 0.000 2.588 10 S HA 0.779 5.251 4.470 0.003 0.000 0.275 10 S C -1.142 173.484 174.600 0.043 0.000 1.130 10 S CA -0.728 57.501 58.200 0.048 0.000 0.855 10 S CB 1.487 64.712 63.200 0.041 0.000 1.116 10 S HN 0.270 nan 8.310 nan 0.000 0.472 11 L N 1.231 122.486 121.223 0.054 0.000 2.493 11 L HA 0.643 4.985 4.340 0.003 0.000 0.265 11 L C -0.839 176.074 176.870 0.072 0.000 0.954 11 L CA -0.394 54.473 54.840 0.046 0.000 0.844 11 L CB 2.491 44.566 42.059 0.028 0.000 1.302 11 L HN 0.824 nan 8.230 nan 0.000 0.405 12 S N 1.970 117.705 115.700 0.058 0.000 2.498 12 S HA 0.919 5.390 4.470 0.003 0.000 0.317 12 S C -0.729 173.917 174.600 0.078 0.000 1.090 12 S CA -0.186 58.055 58.200 0.068 0.000 1.089 12 S CB 1.352 64.572 63.200 0.035 0.000 0.997 12 S HN 0.710 nan 8.310 nan 0.000 0.470 13 A N 3.327 126.232 122.820 0.142 0.000 2.602 13 A HA 0.865 5.187 4.320 0.003 0.000 0.290 13 A C -0.853 176.861 177.584 0.216 0.000 1.114 13 A CA -0.718 51.398 52.037 0.132 0.000 0.683 13 A CB 1.451 20.502 19.000 0.086 0.000 1.281 13 A HN 0.647 nan 8.150 nan 0.000 0.416 14 S N -0.555 115.236 115.700 0.152 0.000 2.578 14 S HA 0.575 5.047 4.470 0.003 0.000 0.301 14 S C -0.095 174.605 174.600 0.167 0.000 1.091 14 S CA -0.599 57.706 58.200 0.175 0.000 1.032 14 S CB 1.638 64.886 63.200 0.080 0.000 1.064 14 S HN 0.818 nan 8.310 nan 0.000 0.508 15 V N 2.186 122.226 119.914 0.210 0.000 2.720 15 V HA 0.313 4.435 4.120 0.003 0.000 0.307 15 V C 1.504 177.613 176.094 0.025 0.000 1.071 15 V CA 2.036 64.399 62.300 0.105 0.000 1.199 15 V CB 0.057 31.955 31.823 0.125 0.000 0.900 15 V HN 1.322 nan 8.190 nan 0.000 0.494 16 G N 3.598 112.379 108.800 -0.031 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 0.143 175.009 174.900 -0.056 0.000 1.003 16 G CA 0.171 45.247 45.100 -0.040 0.000 0.622 16 G HN 0.642 nan 8.290 nan 0.000 0.507 17 E N 0.565 120.733 120.200 -0.053 0.000 2.345 17 E HA 0.558 4.910 4.350 0.003 0.000 0.259 17 E C -0.330 176.204 176.600 -0.110 0.000 1.117 17 E CA 0.185 56.547 56.400 -0.062 0.000 0.913 17 E CB 0.756 30.436 29.700 -0.035 0.000 1.057 17 E HN 0.111 nan 8.360 nan 0.000 0.432 18 T N 1.196 115.686 114.554 -0.108 0.000 2.792 18 T HA 0.420 4.772 4.350 0.003 0.000 0.280 18 T C -0.637 173.980 174.700 -0.138 0.000 0.990 18 T CA -0.728 61.286 62.100 -0.143 0.000 0.960 18 T CB 0.897 69.690 68.868 -0.124 0.000 0.939 18 T HN 0.317 nan 8.240 nan 0.000 0.439 19 V N 1.085 120.889 119.914 -0.183 0.000 3.046 19 V HA 0.959 5.081 4.120 0.003 0.000 0.316 19 V C -0.380 175.597 176.094 -0.195 0.000 1.104 19 V CA -0.713 61.485 62.300 -0.170 0.000 1.006 19 V CB 2.132 33.848 31.823 -0.178 0.000 1.058 19 V HN 0.782 nan 8.190 nan 0.000 0.440 20 T N 3.152 117.611 114.554 -0.159 0.000 2.916 20 T HA 0.733 5.084 4.350 0.003 0.000 0.298 20 T C -0.725 173.897 174.700 -0.130 0.000 1.031 20 T CA -0.181 61.824 62.100 -0.158 0.000 0.993 20 T CB 1.391 70.195 68.868 -0.105 0.000 1.045 20 T HN 0.702 nan 8.240 nan 0.000 0.454 21 I N 2.751 123.227 120.570 -0.156 0.000 2.545 21 I HA 0.501 4.673 4.170 0.003 0.000 0.292 21 I C 0.420 176.592 176.117 0.093 0.000 1.040 21 I CA -0.847 60.425 61.300 -0.047 0.000 1.068 21 I CB 2.381 40.324 38.000 -0.094 0.000 1.251 21 I HN 0.685 nan 8.210 nan 0.000 0.424 22 T N 1.391 116.055 114.554 0.184 0.000 2.940 22 T HA 0.657 5.009 4.350 0.003 0.000 0.288 22 T C -0.775 174.129 174.700 0.340 0.000 1.033 22 T CA -0.646 61.609 62.100 0.258 0.000 1.033 22 T CB 1.705 70.658 68.868 0.142 0.000 1.079 22 T HN 0.608 nan 8.240 nan 0.000 0.496 23 c N 2.183 120.991 118.600 0.347 0.000 2.505 23 c HA 0.625 5.197 4.570 0.003 0.000 0.342 23 c C -0.150 174.072 174.090 0.219 0.000 1.121 23 c CA -0.779 55.687 56.329 0.229 0.000 1.306 23 c CB 0.764 43.318 42.510 0.074 0.000 1.897 23 c HN 0.925 nan 8.230 nan 0.000 0.446 24 R N 2.255 122.842 120.500 0.144 0.000 2.637 24 R HA 0.791 5.133 4.340 0.003 0.000 0.291 24 R C -0.419 175.931 176.300 0.083 0.000 0.963 24 R CA -0.324 55.847 56.100 0.118 0.000 0.901 24 R CB 1.974 32.312 30.300 0.063 0.000 1.160 24 R HN 0.748 nan 8.270 nan 0.000 0.457 25 A N 0.910 123.776 122.820 0.076 0.000 2.312 25 A HA 0.267 4.588 4.320 0.003 0.000 0.326 25 A C 1.042 178.614 177.584 -0.020 0.000 1.172 25 A CA -0.605 51.434 52.037 0.005 0.000 0.821 25 A CB 1.060 20.043 19.000 -0.028 0.000 1.166 25 A HN 0.868 nan 8.150 nan 0.000 0.493 26 S N 1.322 117.000 115.700 -0.036 0.000 2.474 26 S HA 0.261 4.733 4.470 0.003 0.000 0.235 26 S C 0.842 175.419 174.600 -0.039 0.000 0.997 26 S CA 0.687 58.871 58.200 -0.027 0.000 0.949 26 S CB -0.282 62.909 63.200 -0.016 0.000 0.766 26 S HN 1.651 nan 8.310 nan 0.000 0.517 27 G N 0.554 109.314 108.800 -0.068 0.000 2.690 27 G HA2 0.451 4.413 3.960 0.003 0.000 0.291 27 G HA3 0.451 4.413 3.960 0.003 0.000 0.291 27 G C -1.475 173.346 174.900 -0.131 0.000 1.403 27 G CA -0.966 44.090 45.100 -0.074 0.000 0.864 27 G HN 0.084 nan 8.290 nan 0.000 0.480 28 N N 0.295 118.881 118.700 -0.190 0.000 2.411 28 N HA 0.008 4.750 4.740 0.003 0.000 0.265 28 N C 1.298 176.488 175.510 -0.532 0.000 1.266 28 N CA -0.094 52.722 53.050 -0.390 0.000 0.889 28 N CB 0.484 38.637 38.487 -0.557 0.000 1.069 28 N HN 0.525 nan 8.380 nan 0.000 0.476 29 I N 0.234 120.577 120.570 -0.379 0.000 3.976 29 I HA 0.201 4.373 4.170 0.003 0.000 0.337 29 I C -0.165 175.904 176.117 -0.079 0.000 1.359 29 I CA -0.392 60.767 61.300 -0.235 0.000 1.098 29 I CB -0.253 37.729 38.000 -0.030 0.000 1.027 29 I HN 0.441 nan 8.210 nan 0.000 0.394 30 H N 2.434 121.410 119.070 -0.158 0.000 2.594 30 H HA -0.224 4.334 4.556 0.002 0.000 0.316 30 H C 0.238 175.609 175.328 0.072 0.000 1.107 30 H CA 1.028 57.075 56.048 -0.000 0.000 1.133 30 H CB -1.665 28.094 29.762 -0.006 0.000 1.459 30 H HN 0.805 nan 8.280 nan 0.000 0.411 31 N N -2.970 115.759 118.700 0.050 0.000 2.984 31 N HA -0.217 4.525 4.740 0.003 0.000 0.227 31 N C -0.580 174.621 175.510 -0.515 0.000 0.903 31 N CA 1.252 54.106 53.050 -0.326 0.000 0.995 31 N CB -1.438 36.560 38.487 -0.815 0.000 1.065 31 N HN 0.507 nan 8.380 nan 0.000 0.585 32 Y N 0.769 121.090 120.300 0.035 0.000 2.623 32 Y HA 0.428 4.979 4.550 0.003 0.000 0.341 32 Y C 0.130 176.079 175.900 0.082 0.000 1.292 32 Y CA -0.196 58.030 58.100 0.211 0.000 1.840 32 Y CB 0.122 38.848 38.460 0.443 0.000 1.865 32 Y HN 0.135 nan 8.280 nan 0.000 0.440 33 L N 1.548 122.726 121.223 -0.075 0.000 2.410 33 L HA 0.917 5.259 4.340 0.003 0.000 0.270 33 L C -0.818 175.982 176.870 -0.118 0.000 0.983 33 L CA -0.519 54.191 54.840 -0.217 0.000 0.822 33 L CB 1.465 43.074 42.059 -0.750 0.000 1.285 33 L HN 0.269 nan 8.230 nan 0.000 0.409 34 A N 3.271 126.040 122.820 -0.085 0.000 2.386 34 A HA 0.876 5.198 4.320 0.003 0.000 0.308 34 A C -2.061 175.333 177.584 -0.316 0.000 1.128 34 A CA -0.496 51.493 52.037 -0.079 0.000 0.789 34 A CB 0.950 19.978 19.000 0.047 0.000 1.325 34 A HN 0.720 nan 8.150 nan 0.000 0.437 35 W N -0.702 120.464 121.300 -0.223 0.000 2.844 35 W HA 0.682 5.344 4.660 0.004 0.000 0.340 35 W C -1.321 174.977 176.519 -0.368 0.000 1.093 35 W CA -0.009 57.270 57.345 -0.111 0.000 1.212 35 W CB 1.695 31.178 29.460 0.038 0.000 1.422 35 W HN 0.627 nan 8.180 nan 0.000 0.515 36 Y N 0.817 121.424 120.300 0.511 0.000 2.545 36 Y HA 0.438 4.989 4.550 0.003 0.000 0.348 36 Y C -0.204 175.819 175.900 0.206 0.000 1.002 36 Y CA -1.379 56.912 58.100 0.318 0.000 1.039 36 Y CB 2.282 40.928 38.460 0.310 0.000 1.271 36 Y HN 0.298 nan 8.280 nan 0.000 0.467 37 Q N 2.266 122.146 119.800 0.134 0.000 2.353 37 Q HA 0.444 4.786 4.340 0.003 0.000 0.268 37 Q C -1.687 174.271 176.000 -0.069 0.000 1.045 37 Q CA -0.900 54.738 55.803 -0.275 0.000 0.811 37 Q CB 2.303 30.809 28.738 -0.388 0.000 1.305 37 Q HN 0.816 nan 8.270 nan 0.000 0.447 38 Q N 3.316 123.060 119.800 -0.094 0.000 2.274 38 Q HA 0.351 4.693 4.340 0.003 0.000 0.268 38 Q C -1.324 174.672 176.000 -0.006 0.000 1.015 38 Q CA -0.828 54.986 55.803 0.019 0.000 0.775 38 Q CB 1.369 30.187 28.738 0.132 0.000 1.256 38 Q HN 0.426 nan 8.270 nan 0.000 0.442 39 K N 2.081 122.487 120.400 0.009 0.000 2.090 39 K HA 0.190 4.512 4.320 0.003 0.000 0.249 39 K C -0.386 176.237 176.600 0.039 0.000 0.995 39 K CA -0.587 55.718 56.287 0.031 0.000 0.914 39 K CB 0.859 33.382 32.500 0.038 0.000 1.057 39 K HN 0.691 nan 8.250 nan 0.000 0.462 40 Q N 0.138 119.966 119.800 0.046 0.000 2.247 40 Q HA 0.070 4.412 4.340 0.003 0.000 0.288 40 Q C 0.466 176.483 176.000 0.028 0.000 1.079 40 Q CA 1.316 57.142 55.803 0.039 0.000 0.932 40 Q CB -0.130 28.632 28.738 0.040 0.000 1.133 40 Q HN 0.823 nan 8.270 nan 0.000 0.377 41 G N 3.061 111.873 108.800 0.021 0.000 2.143 41 G HA2 -0.215 3.746 3.960 0.003 0.000 0.248 41 G HA3 -0.215 3.746 3.960 0.003 0.000 0.248 41 G C -0.313 174.592 174.900 0.009 0.000 0.991 41 G CA 0.241 45.348 45.100 0.012 0.000 0.689 41 G HN 0.490 nan 8.290 nan 0.000 0.522 42 K N -0.157 120.249 120.400 0.011 0.000 2.395 42 K HA 0.709 5.030 4.320 0.003 0.000 0.245 42 K C 0.180 176.778 176.600 -0.003 0.000 1.017 42 K CA -0.554 55.737 56.287 0.007 0.000 0.852 42 K CB 1.516 34.025 32.500 0.016 0.000 1.311 42 K HN 0.123 nan 8.250 nan 0.000 0.452 43 S N 1.802 117.498 115.700 -0.007 0.000 2.617 43 S HA 0.402 4.874 4.470 0.003 0.000 0.269 43 S C -2.298 172.299 174.600 -0.006 0.000 1.292 43 S CA -1.015 57.171 58.200 -0.024 0.000 1.010 43 S CB 0.529 63.716 63.200 -0.022 0.000 0.944 43 S HN 0.293 nan 8.310 nan 0.000 0.536 44 P HA 0.191 nan 4.420 nan 0.000 0.269 44 P C -0.810 176.556 177.300 0.110 0.000 1.215 44 P CA -0.127 62.994 63.100 0.035 0.000 0.780 44 P CB 0.366 32.006 31.700 -0.100 0.000 0.898 45 Q N 0.847 120.765 119.800 0.197 0.000 2.356 45 Q HA 0.412 4.754 4.340 0.003 0.000 0.270 45 Q C -0.921 175.256 176.000 0.294 0.000 1.058 45 Q CA -1.193 54.725 55.803 0.191 0.000 0.802 45 Q CB 2.174 30.961 28.738 0.082 0.000 1.303 45 Q HN 0.294 nan 8.270 nan 0.000 0.444 46 L N 3.037 124.430 121.223 0.283 0.000 2.455 46 L HA 0.053 4.394 4.340 0.003 0.000 0.272 46 L C -0.306 176.578 176.870 0.023 0.000 1.174 46 L CA 0.896 55.814 54.840 0.131 0.000 0.869 46 L CB 0.221 42.363 42.059 0.138 0.000 1.130 46 L HN 0.808 nan 8.230 nan 0.000 0.474 47 L N 4.368 125.564 121.223 -0.045 0.000 2.515 47 L HA 0.330 4.672 4.340 0.003 0.000 0.202 47 L C -0.385 176.463 176.870 -0.037 0.000 1.056 47 L CA 0.043 54.827 54.840 -0.094 0.000 0.847 47 L CB 0.545 42.511 42.059 -0.155 0.000 1.131 47 L HN 0.409 nan 8.230 nan 0.000 0.484 48 V N -0.582 119.355 119.914 0.038 0.000 2.841 48 V HA 0.384 4.506 4.120 0.003 0.000 0.310 48 V C -1.344 174.824 176.094 0.122 0.000 1.090 48 V CA -0.770 61.569 62.300 0.066 0.000 0.930 48 V CB 1.826 33.749 31.823 0.166 0.000 1.014 48 V HN 0.231 nan 8.190 nan 0.000 0.425 49 Y N 1.272 121.592 120.300 0.034 0.000 2.609 49 Y HA 0.732 5.283 4.550 0.003 0.000 0.342 49 Y C -0.298 175.648 175.900 0.077 0.000 1.058 49 Y CA -2.232 55.871 58.100 0.004 0.000 1.055 49 Y CB 0.779 39.209 38.460 -0.050 0.000 1.292 49 Y HN 0.561 nan 8.280 nan 0.000 0.476 50 Y N 2.232 122.591 120.300 0.098 0.000 3.054 50 Y HA -0.330 4.222 4.550 0.003 0.000 0.210 50 Y C 1.023 176.883 175.900 -0.068 0.000 1.212 50 Y CA 1.646 59.721 58.100 -0.042 0.000 1.118 50 Y CB -1.667 36.781 38.460 -0.020 0.000 1.292 50 Y HN 1.081 nan 8.280 nan 0.000 0.533 51 T N -2.978 111.486 114.554 -0.150 0.000 12.655 51 T HA -0.377 3.974 4.350 0.003 0.000 0.417 51 T C 1.027 175.756 174.700 0.048 0.000 1.457 51 T CA 3.216 65.298 62.100 -0.030 0.000 2.398 51 T CB -1.384 67.439 68.868 -0.075 0.000 2.819 51 T HN 1.010 nan 8.240 nan 0.000 0.750 52 T N -1.050 113.477 114.554 -0.045 0.000 3.003 52 T HA 0.332 4.683 4.350 0.003 0.000 0.261 52 T C 0.521 175.151 174.700 -0.117 0.000 1.003 52 T CA 0.596 62.670 62.100 -0.044 0.000 0.917 52 T CB 0.380 69.228 68.868 -0.032 0.000 1.084 52 T HN 0.494 nan 8.240 nan 0.000 0.522 53 T N 4.050 118.445 114.554 -0.265 0.000 2.761 53 T HA 0.549 4.901 4.350 0.003 0.000 0.296 53 T C -0.310 174.156 174.700 -0.390 0.000 0.934 53 T CA -0.582 61.263 62.100 -0.425 0.000 1.091 53 T CB 0.743 69.095 68.868 -0.860 0.000 0.896 53 T HN 0.049 nan 8.240 nan 0.000 0.515 54 L N 3.129 124.242 121.223 -0.184 0.000 2.397 54 L HA 0.489 4.831 4.340 0.003 0.000 0.271 54 L C 0.909 177.764 176.870 -0.026 0.000 1.148 54 L CA -0.059 54.730 54.840 -0.084 0.000 0.825 54 L CB 0.030 42.074 42.059 -0.026 0.000 1.117 54 L HN 0.813 nan 8.230 nan 0.000 0.456 55 A N 2.091 124.937 122.820 0.043 0.000 2.346 55 A HA 0.260 4.581 4.320 0.003 0.000 0.252 55 A C -0.201 177.429 177.584 0.076 0.000 1.089 55 A CA -0.645 51.476 52.037 0.139 0.000 0.797 55 A CB -0.059 19.011 19.000 0.117 0.000 1.047 55 A HN 0.710 nan 8.150 nan 0.000 0.494 56 D N 0.275 120.726 120.400 0.086 0.000 2.487 56 D HA 0.377 5.018 4.640 0.003 0.000 0.243 56 D C 1.287 177.609 176.300 0.037 0.000 1.154 56 D CA 1.998 56.031 54.000 0.056 0.000 0.876 56 D CB 0.550 41.381 40.800 0.051 0.000 1.161 56 D HN 1.104 nan 8.370 nan 0.000 0.478 57 G N 1.232 110.051 108.800 0.032 0.000 2.199 57 G HA2 -0.261 3.701 3.960 0.003 0.000 0.254 57 G HA3 -0.261 3.701 3.960 0.003 0.000 0.254 57 G C 0.343 175.257 174.900 0.024 0.000 0.982 57 G CA 0.070 45.187 45.100 0.028 0.000 0.632 57 G HN 0.525 nan 8.290 nan 0.000 0.529 58 V N 3.939 123.859 119.914 0.010 0.000 2.488 58 V HA 0.398 4.520 4.120 0.003 0.000 0.277 58 V C -0.921 175.214 176.094 0.068 0.000 1.046 58 V CA -1.105 61.186 62.300 -0.015 0.000 0.986 58 V CB 1.121 32.884 31.823 -0.101 0.000 0.989 58 V HN 0.305 nan 8.190 nan 0.000 0.475 59 P HA 0.047 nan 4.420 nan 0.000 0.265 59 P C 0.853 178.283 177.300 0.216 0.000 1.193 59 P CA 0.029 63.242 63.100 0.187 0.000 0.765 59 P CB 0.772 32.606 31.700 0.225 0.000 0.823 60 S N 3.154 118.918 115.700 0.107 0.000 2.537 60 S HA -0.194 4.278 4.470 0.003 0.000 0.240 60 S C 1.563 176.189 174.600 0.042 0.000 0.981 60 S CA 0.509 58.752 58.200 0.072 0.000 0.948 60 S CB -0.787 62.431 63.200 0.029 0.000 0.759 60 S HN 0.618 nan 8.310 nan 0.000 0.531 61 R N -0.121 120.383 120.500 0.007 0.000 2.241 61 R HA 0.099 4.441 4.340 0.003 0.000 0.224 61 R C -0.287 175.879 176.300 -0.224 0.000 1.101 61 R CA 0.463 56.477 56.100 -0.144 0.000 0.995 61 R CB -0.634 29.518 30.300 -0.246 0.000 0.870 61 R HN 0.417 nan 8.270 nan 0.000 0.463 62 F N 1.957 121.857 119.950 -0.083 0.000 2.396 62 F HA 0.270 4.799 4.527 0.003 0.000 0.343 62 F C 0.440 176.172 175.800 -0.113 0.000 1.104 62 F CA -0.259 57.673 58.000 -0.113 0.000 1.161 62 F CB 1.656 40.606 39.000 -0.082 0.000 1.146 62 F HN 0.060 nan 8.300 nan 0.000 0.522 63 S N 1.732 117.450 115.700 0.030 0.000 2.572 63 S HA 0.813 5.285 4.470 0.003 0.000 0.274 63 S C -0.737 173.821 174.600 -0.070 0.000 1.150 63 S CA -0.798 57.390 58.200 -0.020 0.000 0.944 63 S CB 1.439 64.615 63.200 -0.040 0.000 1.071 63 S HN 0.932 nan 8.310 nan 0.000 0.479 64 G N 1.190 109.966 108.800 -0.040 0.000 2.420 64 G HA2 0.685 4.646 3.960 0.003 0.000 0.331 64 G HA3 0.685 4.646 3.960 0.003 0.000 0.331 64 G C -0.838 174.090 174.900 0.046 0.000 1.168 64 G CA -0.702 44.393 45.100 -0.008 0.000 0.936 64 G HN 0.851 nan 8.290 nan 0.000 0.479 65 S N -1.437 114.321 115.700 0.097 0.000 2.651 65 S HA 0.978 5.449 4.470 0.003 0.000 0.279 65 S C 0.040 174.714 174.600 0.124 0.000 1.148 65 S CA 0.103 58.346 58.200 0.072 0.000 0.837 65 S CB 2.068 65.269 63.200 0.003 0.000 1.138 65 S HN 2.016 nan 8.310 nan 0.000 0.478 66 G N 0.580 109.373 108.800 -0.011 0.000 2.351 66 G HA2 0.448 4.409 3.960 0.003 0.000 0.353 66 G HA3 0.448 4.409 3.960 0.003 0.000 0.353 66 G C -1.094 173.595 174.900 -0.351 0.000 1.358 66 G CA -0.024 44.913 45.100 -0.271 0.000 0.995 66 G HN 1.711 nan 8.290 nan 0.000 0.611 67 S N -1.415 113.842 115.700 -0.738 0.000 2.611 67 S HA 0.864 5.335 4.470 0.003 0.000 0.270 67 S C 1.107 175.426 174.600 -0.468 0.000 1.131 67 S CA 0.680 58.646 58.200 -0.390 0.000 0.826 67 S CB 1.114 64.199 63.200 -0.190 0.000 1.095 67 S HN 3.031 nan 8.310 nan 0.000 0.461 68 G N 1.876 110.544 108.800 -0.221 0.000 2.686 68 G HA2 -0.382 3.580 3.960 0.003 0.000 0.329 68 G HA3 -0.382 3.580 3.960 0.003 0.000 0.329 68 G C 0.952 175.762 174.900 -0.151 0.000 1.187 68 G CA 1.988 46.951 45.100 -0.228 0.000 0.965 68 G HN 2.330 nan 8.290 nan 0.000 0.549 69 T N -0.835 113.612 114.554 -0.179 0.000 3.054 69 T HA 0.462 4.814 4.350 0.003 0.000 0.255 69 T C 0.705 175.358 174.700 -0.078 0.000 1.035 69 T CA 1.133 63.199 62.100 -0.057 0.000 0.941 69 T CB 0.215 69.042 68.868 -0.067 0.000 1.026 69 T HN 1.098 nan 8.240 nan 0.000 0.533 70 Q N 0.198 119.771 119.800 -0.378 0.000 2.340 70 Q HA 0.686 5.028 4.340 0.003 0.000 0.268 70 Q C -1.835 173.779 176.000 -0.643 0.000 1.031 70 Q CA -1.103 54.520 55.803 -0.301 0.000 0.804 70 Q CB 1.656 30.288 28.738 -0.176 0.000 1.286 70 Q HN 0.388 nan 8.270 nan 0.000 0.448 71 Y N 0.118 120.460 120.300 0.070 0.000 2.588 71 Y HA 0.664 5.215 4.550 0.002 0.000 0.343 71 Y C -0.401 175.656 175.900 0.261 0.000 1.065 71 Y CA -0.685 57.504 58.100 0.149 0.000 1.038 71 Y CB 2.829 41.388 38.460 0.164 0.000 1.297 71 Y HN 0.883 nan 8.280 nan 0.000 0.467 72 S N 1.038 116.998 115.700 0.435 0.000 2.550 72 S HA 0.714 5.186 4.470 0.003 0.000 0.270 72 S C -2.235 172.358 174.600 -0.011 0.000 1.145 72 S CA -0.789 57.569 58.200 0.263 0.000 0.852 72 S CB 2.001 65.248 63.200 0.078 0.000 1.119 72 S HN 0.645 nan 8.310 nan 0.000 0.465 73 L N 1.461 122.398 121.223 -0.476 0.000 2.313 73 L HA 0.723 5.064 4.340 0.003 0.000 0.283 73 L C -0.576 176.026 176.870 -0.447 0.000 1.013 73 L CA -0.255 54.105 54.840 -0.800 0.000 0.816 73 L CB 1.415 42.483 42.059 -1.651 0.000 1.236 73 L HN 0.916 nan 8.230 nan 0.000 0.419 74 K N 5.739 125.954 120.400 -0.307 0.000 2.292 74 K HA 0.586 4.908 4.320 0.003 0.000 0.257 74 K C -1.435 174.989 176.600 -0.294 0.000 0.940 74 K CA -0.571 55.563 56.287 -0.255 0.000 0.811 74 K CB 1.194 33.588 32.500 -0.176 0.000 1.120 74 K HN 0.694 nan 8.250 nan 0.000 0.428 75 I N 4.143 124.490 120.570 -0.373 0.000 2.359 75 I HA 0.198 4.370 4.170 0.003 0.000 0.284 75 I C -0.353 175.522 176.117 -0.403 0.000 1.018 75 I CA -0.907 60.062 61.300 -0.551 0.000 1.173 75 I CB 1.247 38.841 38.000 -0.677 0.000 1.326 75 I HN 0.436 nan 8.210 nan 0.000 0.462 76 N N 4.286 122.776 118.700 -0.351 0.000 2.458 76 N HA 0.017 4.758 4.740 0.003 0.000 0.270 76 N C 0.355 175.722 175.510 -0.239 0.000 1.102 76 N CA 0.207 53.113 53.050 -0.239 0.000 0.967 76 N CB 1.506 39.888 38.487 -0.175 0.000 1.078 76 N HN 0.642 nan 8.380 nan 0.000 0.471 77 S N 1.331 116.920 115.700 -0.186 0.000 3.436 77 S HA -0.194 4.277 4.470 0.003 0.000 0.393 77 S C 0.265 174.744 174.600 -0.201 0.000 0.914 77 S CA -0.211 57.896 58.200 -0.154 0.000 1.317 77 S CB -1.542 61.595 63.200 -0.105 0.000 0.920 77 S HN 0.504 nan 8.310 nan 0.000 0.564 78 L N 1.328 122.399 121.223 -0.254 0.000 2.492 78 L HA 0.554 4.896 4.340 0.003 0.000 0.280 78 L C 0.536 177.258 176.870 -0.248 0.000 1.240 78 L CA 0.378 55.019 54.840 -0.331 0.000 0.831 78 L CB 0.478 42.287 42.059 -0.418 0.000 1.100 78 L HN 0.398 nan 8.230 nan 0.000 0.505 79 Q N 1.362 121.011 119.800 -0.251 0.000 2.445 79 Q HA 0.420 4.762 4.340 0.003 0.000 0.281 79 Q C -1.972 173.966 176.000 -0.105 0.000 1.101 79 Q CA -1.993 53.739 55.803 -0.118 0.000 0.833 79 Q CB 1.237 29.944 28.738 -0.052 0.000 1.416 79 Q HN 0.368 nan 8.270 nan 0.000 0.451 80 P HA -0.254 nan 4.420 nan 0.000 0.218 80 P C 0.935 178.384 177.300 0.247 0.000 1.154 80 P CA 1.806 65.072 63.100 0.278 0.000 0.872 80 P CB 0.274 32.089 31.700 0.191 0.000 0.790 81 E N -0.929 119.346 120.200 0.125 0.000 2.516 81 E HA -0.149 4.203 4.350 0.003 0.000 0.199 81 E C 0.577 177.252 176.600 0.124 0.000 1.069 81 E CA 0.999 57.475 56.400 0.127 0.000 0.876 81 E CB -0.796 28.967 29.700 0.105 0.000 0.843 81 E HN 0.282 nan 8.360 nan 0.000 0.530 82 D N 0.455 120.869 120.400 0.023 0.000 2.305 82 D HA 0.058 4.700 4.640 0.003 0.000 0.206 82 D C 0.027 176.379 176.300 0.087 0.000 0.974 82 D CA 0.093 54.140 54.000 0.077 0.000 0.871 82 D CB -0.265 40.458 40.800 -0.129 0.000 0.947 82 D HN 0.150 nan 8.370 nan 0.000 0.516 83 F N 0.805 120.860 119.950 0.176 0.000 2.578 83 F HA 0.380 4.909 4.527 0.003 0.000 0.376 83 F C 1.665 177.547 175.800 0.137 0.000 1.085 83 F CA 0.729 58.822 58.000 0.155 0.000 1.260 83 F CB 0.766 39.820 39.000 0.090 0.000 1.095 83 F HN -0.016 nan 8.300 nan 0.000 0.573 84 G N 1.319 110.323 108.800 0.339 0.000 2.339 84 G HA2 0.211 4.172 3.960 0.003 0.000 0.275 84 G HA3 0.211 4.172 3.960 0.003 0.000 0.275 84 G C -1.545 173.442 174.900 0.146 0.000 1.323 84 G CA -1.021 44.181 45.100 0.169 0.000 0.927 84 G HN 0.579 nan 8.290 nan 0.000 0.486 85 S N -0.815 114.882 115.700 -0.005 0.000 2.608 85 S HA 0.826 5.298 4.470 0.003 0.000 0.291 85 S C -1.431 173.012 174.600 -0.261 0.000 1.146 85 S CA -0.230 57.945 58.200 -0.042 0.000 1.043 85 S CB 1.236 64.398 63.200 -0.063 0.000 1.037 85 S HN 0.486 nan 8.310 nan 0.000 0.520 86 Y N 0.380 120.598 120.300 -0.137 0.000 2.442 86 Y HA 0.561 5.112 4.550 0.003 0.000 0.344 86 Y C -1.054 174.804 175.900 -0.070 0.000 0.976 86 Y CA -0.814 57.322 58.100 0.059 0.000 1.040 86 Y CB 1.336 39.891 38.460 0.158 0.000 1.228 86 Y HN 0.588 nan 8.280 nan 0.000 0.451 87 Y N 1.124 121.758 120.300 0.557 0.000 2.492 87 Y HA 0.558 5.110 4.550 0.002 0.000 0.346 87 Y C -0.151 176.022 175.900 0.455 0.000 0.997 87 Y CA -1.424 56.957 58.100 0.469 0.000 1.025 87 Y CB 1.582 40.265 38.460 0.371 0.000 1.263 87 Y HN 0.792 nan 8.280 nan 0.000 0.454 88 c N 1.457 120.201 118.600 0.239 0.000 2.364 88 c HA 0.846 5.418 4.570 0.003 0.000 0.356 88 c C -0.555 173.535 174.090 0.000 0.000 1.201 88 c CA -0.547 55.558 56.329 -0.374 0.000 2.227 88 c CB 1.257 43.096 42.510 -1.118 0.000 2.387 88 c HN 0.925 nan 8.230 nan 0.000 0.546 89 Q N 1.524 121.252 119.800 -0.120 0.000 2.309 89 Q HA 0.367 4.708 4.340 0.003 0.000 0.273 89 Q C -1.214 174.667 176.000 -0.199 0.000 1.040 89 Q CA -0.266 55.368 55.803 -0.282 0.000 0.834 89 Q CB 1.643 30.096 28.738 -0.475 0.000 1.345 89 Q HN 1.068 nan 8.270 nan 0.000 0.414 90 H N 2.256 121.133 119.070 -0.321 0.000 2.483 90 H HA 0.372 4.930 4.556 0.003 0.000 0.338 90 H C -1.187 174.028 175.328 -0.189 0.000 1.152 90 H CA -0.484 55.489 56.048 -0.126 0.000 1.264 90 H CB 0.889 30.597 29.762 -0.090 0.000 1.510 90 H HN 0.682 nan 8.280 nan 0.000 0.530 91 F N 1.913 121.910 119.950 0.079 0.000 2.810 91 F HA 0.186 4.715 4.527 0.004 0.000 0.353 91 F C -0.525 175.323 175.800 0.079 0.000 1.227 91 F CA -0.581 57.411 58.000 -0.013 0.000 1.210 91 F CB 0.399 39.448 39.000 0.082 0.000 1.039 91 F HN 0.319 nan 8.300 nan 0.000 0.509 92 F N 1.482 121.647 119.950 0.357 0.000 2.375 92 F HA 0.501 5.029 4.527 0.002 0.000 0.362 92 F C 0.939 176.822 175.800 0.138 0.000 1.129 92 F CA -0.081 58.037 58.000 0.196 0.000 1.154 92 F CB -0.079 39.091 39.000 0.283 0.000 1.205 92 F HN 0.126 nan 8.300 nan 0.000 0.513 93 S N 3.327 118.733 115.700 -0.490 0.000 3.251 93 S HA -0.196 4.276 4.470 0.003 0.000 0.633 93 S C -0.230 174.283 174.600 -0.146 0.000 2.788 93 S CA 0.865 58.853 58.200 -0.353 0.000 3.086 93 S CB -1.448 61.519 63.200 -0.388 0.000 0.327 93 S HN 1.334 nan 8.310 nan 0.000 1.718 94 T N 0.836 115.330 114.554 -0.100 0.000 2.903 94 T HA 0.790 5.142 4.350 0.003 0.000 0.299 94 T C -3.122 171.565 174.700 -0.022 0.000 1.093 94 T CA -1.160 60.893 62.100 -0.079 0.000 1.002 94 T CB 1.346 70.160 68.868 -0.091 0.000 1.127 94 T HN 0.666 nan 8.240 nan 0.000 0.488 95 P HA 0.635 nan 4.420 nan 0.000 0.276 95 P C -0.608 176.614 177.300 -0.131 0.000 1.244 95 P CA -0.824 62.236 63.100 -0.066 0.000 0.801 95 P CB 0.511 32.189 31.700 -0.036 0.000 1.006 96 R N 0.140 120.449 120.500 -0.317 0.000 2.532 96 R HA 0.750 5.092 4.340 0.003 0.000 0.272 96 R C 0.247 176.272 176.300 -0.458 0.000 1.032 96 R CA -0.188 55.494 56.100 -0.696 0.000 1.089 96 R CB 0.618 30.407 30.300 -0.851 0.000 1.098 96 R HN 0.675 nan 8.270 nan 0.000 0.526 97 T N -2.081 112.172 114.554 -0.500 0.000 2.864 97 T HA 0.654 5.006 4.350 0.003 0.000 0.299 97 T C -0.820 173.704 174.700 -0.295 0.000 1.166 97 T CA -0.761 61.237 62.100 -0.171 0.000 1.007 97 T CB 0.934 69.854 68.868 0.086 0.000 1.219 97 T HN 0.192 nan 8.240 nan 0.000 0.506 98 F N 0.100 120.027 119.950 -0.038 0.000 2.523 98 F HA 0.725 5.254 4.527 0.002 0.000 0.329 98 F C 1.293 177.134 175.800 0.069 0.000 1.061 98 F CA -0.448 57.552 58.000 0.001 0.000 0.967 98 F CB 1.599 40.576 39.000 -0.040 0.000 1.218 98 F HN 1.025 nan 8.300 nan 0.000 0.480 99 G N -0.145 108.846 108.800 0.319 0.000 2.599 99 G HA2 0.378 4.340 3.960 0.003 0.000 0.264 99 G HA3 0.378 4.340 3.960 0.003 0.000 0.264 99 G C 0.951 176.045 174.900 0.323 0.000 1.200 99 G CA -0.284 44.959 45.100 0.239 0.000 0.896 99 G HN 0.937 nan 8.290 nan 0.000 0.536 100 G N -1.196 107.745 108.800 0.235 0.000 2.625 100 G HA2 0.444 4.406 3.960 0.003 0.000 0.214 100 G HA3 0.444 4.406 3.960 0.003 0.000 0.214 100 G C 1.042 176.086 174.900 0.241 0.000 1.132 100 G CA 1.002 46.236 45.100 0.223 0.000 0.782 100 G HN 1.984 nan 8.290 nan 0.000 0.538 101 G N -2.032 106.879 108.800 0.185 0.000 2.705 101 G HA2 0.177 4.139 3.960 0.003 0.000 0.686 101 G HA3 0.177 4.139 3.960 0.003 0.000 0.686 101 G C -0.575 174.271 174.900 -0.090 0.000 1.285 101 G CA -0.349 44.608 45.100 -0.239 0.000 0.800 101 G HN 0.730 nan 8.290 nan 0.000 0.611 102 T N 1.360 115.839 114.554 -0.125 0.000 2.991 102 T HA 0.518 4.869 4.350 0.003 0.000 0.303 102 T C -0.113 174.618 174.700 0.051 0.000 1.015 102 T CA -0.686 61.428 62.100 0.023 0.000 1.007 102 T CB 1.827 70.749 68.868 0.091 0.000 1.034 102 T HN 0.687 nan 8.240 nan 0.000 0.446 103 K N 3.125 123.564 120.400 0.064 0.000 2.264 103 K HA 0.465 4.786 4.320 0.003 0.000 0.277 103 K C -0.781 175.904 176.600 0.143 0.000 1.067 103 K CA -0.799 55.548 56.287 0.100 0.000 0.900 103 K CB 0.444 32.987 32.500 0.072 0.000 1.124 103 K HN 0.325 nan 8.250 nan 0.000 0.469 104 L N 4.728 126.087 121.223 0.227 0.000 2.260 104 L HA 0.291 4.633 4.340 0.003 0.000 0.289 104 L C -0.955 176.130 176.870 0.358 0.000 1.057 104 L CA 0.382 55.372 54.840 0.251 0.000 0.811 104 L CB 0.805 43.012 42.059 0.247 0.000 1.184 104 L HN 0.618 nan 8.230 nan 0.000 0.429 105 E N 4.747 125.116 120.200 0.281 0.000 2.277 105 E HA 0.455 4.806 4.350 0.003 0.000 0.266 105 E C -0.756 175.848 176.600 0.008 0.000 0.901 105 E CA -0.925 55.560 56.400 0.140 0.000 0.782 105 E CB 2.198 31.924 29.700 0.044 0.000 1.228 105 E HN 0.529 nan 8.360 nan 0.000 0.424 106 I N 2.368 122.648 120.570 -0.482 0.000 2.618 106 I HA 0.012 4.184 4.170 0.003 0.000 0.284 106 I C 0.858 176.859 176.117 -0.194 0.000 1.146 106 I CA 0.204 61.130 61.300 -0.623 0.000 1.425 106 I CB 0.216 37.764 38.000 -0.753 0.000 1.383 106 I HN 0.370 nan 8.210 nan 0.000 0.562 107 K N 0.000 120.354 120.400 -0.077 0.000 2.780 107 K HA 0.000 4.322 4.320 0.003 0.000 0.191 107 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 107 K CB 0.000 32.506 32.500 0.010 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543