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 2c3g_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHMASGLTIY FKKPDSWGTP HLYYYDTNPK VDEPTWSEAP EMEHYEGDWY DATA SEQUENCE THTIEGVESV RLLFKDRGTN QWPGPGEPGF FRDQDGWFDG EWHVDRPG 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 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.998 174.900 0.163 0.000 0.946 1 G CA 0.000 45.169 45.100 0.114 0.000 0.502 2 H N -0.299 118.767 119.070 -0.008 0.000 5.132 2 H HA 0.060 4.604 4.556 -0.019 0.000 0.703 2 H C -0.581 174.741 175.328 -0.011 0.000 1.871 2 H CA 0.678 56.720 56.048 -0.010 0.000 1.724 2 H CB -1.022 28.735 29.762 -0.009 0.000 3.996 2 H HN 1.172 nan 8.280 nan 0.000 0.609 3 M N 0.883 120.485 119.600 0.004 0.000 2.880 3 M HA 0.750 5.218 4.480 -0.020 0.000 0.269 3 M C -1.180 175.138 176.300 0.030 0.000 1.248 3 M CA -0.780 54.529 55.300 0.015 0.000 0.821 3 M CB 2.153 34.730 32.600 -0.038 0.000 1.650 3 M HN 0.546 nan 8.290 nan 0.000 0.479 4 A N 1.930 124.758 122.820 0.013 0.000 2.395 4 A HA 0.616 4.924 4.320 -0.020 0.000 0.286 4 A C -0.381 177.179 177.584 -0.040 0.000 1.193 4 A CA -0.108 51.928 52.037 -0.001 0.000 0.852 4 A CB -0.332 18.661 19.000 -0.013 0.000 1.118 4 A HN 0.684 nan 8.150 nan 0.000 0.524 5 S N 0.698 116.370 115.700 -0.046 0.000 2.600 5 S HA 0.957 5.415 4.470 -0.020 0.000 0.300 5 S C 0.545 175.096 174.600 -0.082 0.000 1.087 5 S CA 0.171 58.327 58.200 -0.074 0.000 0.965 5 S CB 2.004 65.150 63.200 -0.091 0.000 1.089 5 S HN 1.831 nan 8.310 nan 0.000 0.496 6 G N 0.490 109.230 108.800 -0.101 0.000 2.470 6 G HA2 0.272 4.220 3.960 -0.020 0.000 0.145 6 G HA3 0.272 4.220 3.960 -0.020 0.000 0.145 6 G C -2.477 172.334 174.900 -0.149 0.000 1.223 6 G CA -0.639 44.386 45.100 -0.125 0.000 1.058 6 G HN 0.522 nan 8.290 nan 0.000 0.469 7 L N 1.857 122.963 121.223 -0.194 0.000 2.342 7 L HA 0.667 4.995 4.340 -0.020 0.000 0.276 7 L C 0.264 177.002 176.870 -0.220 0.000 0.997 7 L CA -0.492 54.227 54.840 -0.202 0.000 0.838 7 L CB 1.005 42.921 42.059 -0.239 0.000 1.224 7 L HN 0.566 nan 8.230 nan 0.000 0.416 8 T N 4.888 119.329 114.554 -0.189 0.000 2.806 8 T HA 0.655 4.993 4.350 -0.020 0.000 0.290 8 T C -0.180 174.389 174.700 -0.218 0.000 0.966 8 T CA -0.038 61.906 62.100 -0.260 0.000 1.060 8 T CB 0.833 69.551 68.868 -0.250 0.000 0.927 8 T HN 0.179 nan 8.240 nan 0.000 0.485 9 I N 3.229 123.636 120.570 -0.272 0.000 2.498 9 I HA 0.395 4.553 4.170 -0.020 0.000 0.290 9 I C -1.100 174.865 176.117 -0.254 0.000 1.032 9 I CA -0.662 60.615 61.300 -0.037 0.000 1.073 9 I CB 1.550 39.674 38.000 0.206 0.000 1.251 9 I HN 0.597 nan 8.210 nan 0.000 0.426 10 Y N 5.776 125.970 120.300 -0.177 0.000 2.377 10 Y HA 0.584 5.125 4.550 -0.016 0.000 0.339 10 Y C -0.665 175.404 175.900 0.282 0.000 1.011 10 Y CA -0.683 57.281 58.100 -0.228 0.000 1.093 10 Y CB 1.747 39.490 38.460 -1.195 0.000 1.201 10 Y HN 0.373 nan 8.280 nan 0.000 0.455 11 F N 3.734 123.851 119.950 0.279 0.000 2.493 11 F HA 0.476 4.991 4.527 -0.020 0.000 0.329 11 F C -0.648 175.091 175.800 -0.102 0.000 1.126 11 F CA -1.945 55.986 58.000 -0.116 0.000 0.937 11 F CB 1.379 40.061 39.000 -0.530 0.000 1.146 11 F HN 0.359 nan 8.300 nan 0.000 0.442 12 K N 6.381 126.140 120.400 -1.069 0.000 2.250 12 K HA 0.173 4.481 4.320 -0.020 0.000 0.285 12 K C -0.195 175.472 176.600 -1.554 0.000 1.097 12 K CA -0.349 55.067 56.287 -1.451 0.000 0.913 12 K CB 0.292 31.739 32.500 -1.756 0.000 1.179 12 K HN 0.660 nan 8.250 nan 0.000 0.462 13 K N 5.398 125.072 120.400 -1.210 0.000 2.379 13 K HA 0.165 4.473 4.320 -0.020 0.000 0.284 13 K C -2.320 173.859 176.600 -0.702 0.000 1.044 13 K CA -1.747 53.860 56.287 -1.133 0.000 0.974 13 K CB 0.579 32.747 32.500 -0.553 0.000 0.962 13 K HN 0.316 nan 8.250 nan 0.000 0.474 14 P HA 0.006 nan 4.420 nan 0.000 0.269 14 P C -0.311 176.896 177.300 -0.155 0.000 1.209 14 P CA -0.187 62.672 63.100 -0.402 0.000 0.776 14 P CB 0.597 32.020 31.700 -0.460 0.000 0.876 15 D N 0.327 120.694 120.400 -0.055 0.000 2.269 15 D HA -0.108 4.520 4.640 -0.020 0.000 0.208 15 D C 1.658 178.021 176.300 0.105 0.000 0.963 15 D CA 1.325 55.336 54.000 0.018 0.000 0.864 15 D CB -0.212 40.589 40.800 0.002 0.000 0.936 15 D HN 0.386 nan 8.370 nan 0.000 0.505 16 S N -0.930 114.873 115.700 0.171 0.000 2.481 16 S HA -0.096 4.362 4.470 -0.020 0.000 0.231 16 S C 0.596 175.391 174.600 0.326 0.000 0.996 16 S CA -0.119 58.215 58.200 0.223 0.000 0.942 16 S CB -0.272 63.064 63.200 0.226 0.000 0.768 16 S HN 0.091 nan 8.310 nan 0.000 0.520 17 W N 2.282 123.607 121.300 0.042 0.000 2.251 17 W HA 0.699 5.349 4.660 -0.017 0.000 0.329 17 W C 1.160 177.696 176.519 0.028 0.000 1.234 17 W CA -0.596 56.784 57.345 0.058 0.000 1.228 17 W CB 0.107 29.625 29.460 0.097 0.000 1.135 17 W HN 0.209 nan 8.180 nan 0.000 0.576 18 G N 0.596 109.510 108.800 0.189 0.000 2.508 18 G HA2 0.251 4.199 3.960 -0.020 0.000 0.278 18 G HA3 0.251 4.199 3.960 -0.020 0.000 0.278 18 G C -0.447 174.533 174.900 0.134 0.000 1.389 18 G CA -0.697 44.475 45.100 0.120 0.000 1.050 18 G HN 0.274 nan 8.290 nan 0.000 0.522 19 T N 2.820 117.430 114.554 0.093 0.000 2.819 19 T HA 0.173 4.511 4.350 -0.020 0.000 0.282 19 T C -1.983 172.755 174.700 0.063 0.000 1.013 19 T CA 0.135 62.259 62.100 0.040 0.000 1.159 19 T CB 0.568 69.481 68.868 0.075 0.000 1.007 19 T HN 0.301 nan 8.240 nan 0.000 0.514 20 P HA 0.370 nan 4.420 nan 0.000 0.285 20 P C -0.939 176.321 177.300 -0.068 0.000 1.259 20 P CA -0.480 62.685 63.100 0.110 0.000 0.794 20 P CB 0.740 32.468 31.700 0.047 0.000 0.940 21 H N 0.980 120.123 119.070 0.122 0.000 2.747 21 H HA 0.574 5.119 4.556 -0.020 0.000 0.371 21 H C -0.741 174.627 175.328 0.067 0.000 1.161 21 H CA -0.819 55.251 56.048 0.036 0.000 1.167 21 H CB 1.617 31.332 29.762 -0.079 0.000 1.732 21 H HN 0.225 nan 8.280 nan 0.000 0.544 22 L N 2.992 124.302 121.223 0.145 0.000 2.295 22 L HA 0.292 4.620 4.340 -0.020 0.000 0.281 22 L C -1.561 175.422 176.870 0.188 0.000 1.018 22 L CA -0.645 54.278 54.840 0.138 0.000 0.841 22 L CB -0.014 42.129 42.059 0.139 0.000 1.218 22 L HN 0.570 nan 8.230 nan 0.000 0.424 23 Y N 6.086 126.387 120.300 0.002 0.000 2.320 23 Y HA 0.588 5.126 4.550 -0.020 0.000 0.334 23 Y C -1.206 174.801 175.900 0.178 0.000 1.055 23 Y CA -0.538 57.576 58.100 0.023 0.000 1.143 23 Y CB 0.777 39.225 38.460 -0.021 0.000 1.193 23 Y HN 0.588 nan 8.280 nan 0.000 0.477 24 Y N 5.561 125.493 120.300 -0.614 0.000 2.513 24 Y HA 0.647 5.185 4.550 -0.019 0.000 0.340 24 Y C -1.798 173.858 175.900 -0.407 0.000 1.055 24 Y CA -1.818 56.008 58.100 -0.458 0.000 1.020 24 Y CB 0.518 38.823 38.460 -0.258 0.000 1.301 24 Y HN 0.591 nan 8.280 nan 0.000 0.453 25 Y N -0.977 119.166 120.300 -0.261 0.000 3.071 25 Y HA 0.398 4.936 4.550 -0.019 0.000 0.301 25 Y C -0.244 175.653 175.900 -0.005 0.000 1.657 25 Y CA -1.497 56.499 58.100 -0.174 0.000 1.078 25 Y CB -0.079 38.275 38.460 -0.176 0.000 1.465 25 Y HN 0.764 nan 8.280 nan 0.000 0.496 26 D N 1.685 122.175 120.400 0.150 0.000 5.309 26 D HA -0.175 4.453 4.640 -0.020 0.000 0.182 26 D C -0.402 175.908 176.300 0.018 0.000 1.247 26 D CA 1.177 55.226 54.000 0.081 0.000 0.736 26 D CB -1.128 39.747 40.800 0.124 0.000 1.212 26 D HN 0.789 nan 8.370 nan 0.000 0.637 27 T N -0.453 114.129 114.554 0.047 0.000 2.918 27 T HA 0.319 4.657 4.350 -0.020 0.000 0.302 27 T C 0.129 174.848 174.700 0.032 0.000 1.045 27 T CA -0.893 61.229 62.100 0.037 0.000 1.114 27 T CB 1.756 70.675 68.868 0.085 0.000 0.965 27 T HN 0.414 nan 8.240 nan 0.000 0.540 28 N N 2.481 121.189 118.700 0.013 0.000 2.519 28 N HA 0.398 5.126 4.740 -0.020 0.000 0.291 28 N C -3.128 172.381 175.510 -0.001 0.000 1.107 28 N CA -1.943 51.118 53.050 0.019 0.000 0.904 28 N CB 1.927 40.437 38.487 0.038 0.000 1.500 28 N HN 0.331 nan 8.380 nan 0.000 0.510 29 P HA 0.110 nan 4.420 nan 0.000 0.269 29 P C -0.538 176.776 177.300 0.022 0.000 1.215 29 P CA -0.270 62.838 63.100 0.014 0.000 0.780 29 P CB 0.727 32.434 31.700 0.012 0.000 0.898 30 K N 1.122 121.539 120.400 0.029 0.000 2.412 30 K HA 0.330 4.638 4.320 -0.020 0.000 0.281 30 K C -0.570 176.055 176.600 0.043 0.000 1.027 30 K CA 0.183 56.493 56.287 0.039 0.000 0.989 30 K CB -0.156 32.367 32.500 0.037 0.000 0.935 30 K HN 0.227 nan 8.250 nan 0.000 0.475 31 V N 3.223 123.173 119.914 0.060 0.000 3.147 31 V HA 0.193 4.301 4.120 -0.020 0.000 0.306 31 V C -1.340 174.807 176.094 0.087 0.000 1.209 31 V CA -1.084 61.258 62.300 0.070 0.000 1.023 31 V CB 2.244 34.112 31.823 0.076 0.000 1.059 31 V HN 0.879 nan 8.190 nan 0.000 0.435 32 D N 3.588 124.038 120.400 0.082 0.000 2.586 32 D HA 0.097 4.725 4.640 -0.020 0.000 0.234 32 D C -0.083 176.265 176.300 0.080 0.000 1.132 32 D CA 0.728 54.771 54.000 0.072 0.000 0.860 32 D CB 0.463 41.305 40.800 0.070 0.000 1.159 32 D HN 0.551 nan 8.370 nan 0.000 0.490 33 E N 3.297 123.503 120.200 0.010 0.000 2.179 33 E HA 0.400 4.738 4.350 -0.020 0.000 0.275 33 E C -2.218 174.291 176.600 -0.150 0.000 0.945 33 E CA -1.876 54.445 56.400 -0.132 0.000 0.792 33 E CB 1.415 31.052 29.700 -0.104 0.000 1.125 33 E HN 0.232 nan 8.360 nan 0.000 0.397 34 P HA 0.054 nan 4.420 nan 0.000 0.274 34 P C -0.137 177.216 177.300 0.088 0.000 1.231 34 P CA -0.314 62.720 63.100 -0.110 0.000 0.790 34 P CB 0.665 32.257 31.700 -0.180 0.000 0.951 35 T N 1.625 116.238 114.554 0.099 0.000 2.855 35 T HA -0.069 4.269 4.350 -0.020 0.000 0.314 35 T C 1.168 175.960 174.700 0.152 0.000 1.077 35 T CA -0.130 62.049 62.100 0.131 0.000 1.095 35 T CB 0.129 69.028 68.868 0.051 0.000 0.987 35 T HN 0.536 nan 8.240 nan 0.000 0.546 36 W N 2.100 123.262 121.300 -0.230 0.000 2.350 36 W HA -0.196 4.451 4.660 -0.020 0.000 0.289 36 W C 2.069 178.430 176.519 -0.263 0.000 1.215 36 W CA 1.746 58.783 57.345 -0.513 0.000 1.236 36 W CB -0.229 28.880 29.460 -0.585 0.000 1.130 36 W HN 0.777 nan 8.180 nan 0.000 0.541 37 S N -0.612 115.028 115.700 -0.100 0.000 2.517 37 S HA -0.106 4.352 4.470 -0.020 0.000 0.214 37 S C 1.379 175.885 174.600 -0.157 0.000 0.991 37 S CA 0.742 58.836 58.200 -0.176 0.000 0.906 37 S CB -0.172 62.989 63.200 -0.065 0.000 0.789 37 S HN 0.505 nan 8.310 nan 0.000 0.513 38 E N 1.387 121.539 120.200 -0.079 0.000 2.481 38 E HA 0.464 4.802 4.350 -0.020 0.000 0.198 38 E C 0.540 177.132 176.600 -0.014 0.000 1.027 38 E CA -0.136 56.242 56.400 -0.037 0.000 0.900 38 E CB 0.099 29.798 29.700 -0.002 0.000 0.993 38 E HN 0.538 nan 8.360 nan 0.000 0.482 39 A N 2.696 125.495 122.820 -0.035 0.000 2.598 39 A HA 0.097 4.405 4.320 -0.020 0.000 0.239 39 A C -2.207 175.429 177.584 0.087 0.000 1.032 39 A CA -0.751 51.299 52.037 0.021 0.000 0.760 39 A CB -0.279 18.718 19.000 -0.004 0.000 0.946 39 A HN 0.217 nan 8.150 nan 0.000 0.512 40 P HA 0.090 nan 4.420 nan 0.000 0.268 40 P C 0.050 177.319 177.300 -0.053 0.000 1.205 40 P CA -0.179 62.892 63.100 -0.049 0.000 0.771 40 P CB 0.470 31.958 31.700 -0.352 0.000 0.858 41 E N 2.591 122.754 120.200 -0.062 0.000 2.442 41 E HA 0.001 4.339 4.350 -0.020 0.000 0.262 41 E C -0.371 176.148 176.600 -0.135 0.000 1.004 41 E CA 0.078 56.308 56.400 -0.284 0.000 0.928 41 E CB 0.278 29.878 29.700 -0.168 0.000 0.937 41 E HN 0.382 nan 8.360 nan 0.000 0.446 42 M N 4.634 124.189 119.600 -0.074 0.000 2.094 42 M HA 0.091 4.559 4.480 -0.020 0.000 0.348 42 M C -0.458 176.010 176.300 0.280 0.000 1.267 42 M CA -0.224 55.167 55.300 0.150 0.000 1.125 42 M CB 0.637 33.386 32.600 0.248 0.000 1.527 42 M HN 0.379 nan 8.290 nan 0.000 0.447 43 E N 1.573 121.914 120.200 0.236 0.000 2.437 43 E HA -0.035 4.303 4.350 -0.020 0.000 0.263 43 E C 0.017 176.787 176.600 0.285 0.000 1.030 43 E CA 0.054 56.597 56.400 0.238 0.000 0.934 43 E CB 0.437 30.232 29.700 0.159 0.000 0.943 43 E HN 0.470 nan 8.360 nan 0.000 0.444 44 H N 1.982 121.121 119.070 0.116 0.000 2.848 44 H HA -0.056 4.488 4.556 -0.019 0.000 0.341 44 H C -0.606 174.692 175.328 -0.050 0.000 1.060 44 H CA 0.213 56.120 56.048 -0.235 0.000 1.444 44 H CB 0.473 30.083 29.762 -0.254 0.000 1.446 44 H HN 0.771 nan 8.280 nan 0.000 0.583 45 Y N 3.945 123.763 120.300 -0.802 0.000 2.439 45 Y HA 0.140 4.677 4.550 -0.022 0.000 0.281 45 Y C -0.231 175.317 175.900 -0.586 0.000 1.145 45 Y CA 0.710 58.552 58.100 -0.430 0.000 1.252 45 Y CB 0.800 39.221 38.460 -0.066 0.000 1.271 45 Y HN 0.804 nan 8.280 nan 0.000 0.516 46 E N -0.217 119.532 120.200 -0.751 0.000 2.649 46 E HA 0.429 4.767 4.350 -0.020 0.000 0.308 46 E C 0.024 176.627 176.600 0.004 0.000 1.017 46 E CA 0.097 56.246 56.400 -0.418 0.000 0.848 46 E CB 0.441 29.849 29.700 -0.487 0.000 1.240 46 E HN 0.737 nan 8.360 nan 0.000 0.421 47 G N 4.042 112.914 108.800 0.120 0.000 2.591 47 G HA2 -0.337 3.611 3.960 -0.020 0.000 0.298 47 G HA3 -0.337 3.611 3.960 -0.020 0.000 0.298 47 G C 0.294 175.288 174.900 0.156 0.000 1.195 47 G CA 0.475 45.662 45.100 0.145 0.000 0.989 47 G HN 0.667 nan 8.290 nan 0.000 0.551 48 D N 0.726 121.138 120.400 0.020 0.000 2.328 48 D HA 0.176 4.804 4.640 -0.020 0.000 0.221 48 D C 0.383 176.651 176.300 -0.052 0.000 1.072 48 D CA 0.039 54.033 54.000 -0.009 0.000 0.850 48 D CB -0.059 40.626 40.800 -0.192 0.000 0.922 48 D HN 0.359 nan 8.370 nan 0.000 0.516 49 W N 0.653 121.975 121.300 0.037 0.000 2.287 49 W HA 0.314 4.962 4.660 -0.020 0.000 0.313 49 W C 0.151 176.638 176.519 -0.054 0.000 1.267 49 W CA -0.429 56.971 57.345 0.091 0.000 1.201 49 W CB 0.417 30.040 29.460 0.272 0.000 1.196 49 W HN -0.152 nan 8.180 nan 0.000 0.536 50 Y N 1.013 121.509 120.300 0.327 0.000 2.602 50 Y HA 0.641 5.180 4.550 -0.020 0.000 0.342 50 Y C 0.348 176.349 175.900 0.168 0.000 1.029 50 Y CA -1.017 57.229 58.100 0.243 0.000 1.080 50 Y CB 2.705 41.303 38.460 0.229 0.000 1.284 50 Y HN 0.242 nan 8.280 nan 0.000 0.485 51 T N 0.159 114.823 114.554 0.183 0.000 2.853 51 T HA 0.536 4.874 4.350 -0.020 0.000 0.311 51 T C -2.426 172.258 174.700 -0.027 0.000 1.307 51 T CA -0.519 61.471 62.100 -0.183 0.000 1.019 51 T CB 1.231 69.671 68.868 -0.713 0.000 1.264 51 T HN 0.805 nan 8.240 nan 0.000 0.497 52 H N 0.104 119.025 119.070 -0.249 0.000 3.112 52 H HA 0.522 5.066 4.556 -0.020 0.000 0.347 52 H C -1.462 173.739 175.328 -0.210 0.000 1.188 52 H CA -0.294 55.664 56.048 -0.151 0.000 1.240 52 H CB 1.835 31.583 29.762 -0.024 0.000 1.920 52 H HN 0.594 nan 8.280 nan 0.000 0.535 53 T N 6.162 120.213 114.554 -0.837 0.000 2.756 53 T HA 0.375 4.713 4.350 -0.020 0.000 0.290 53 T C 0.263 174.528 174.700 -0.726 0.000 0.985 53 T CA -0.603 61.130 62.100 -0.611 0.000 0.955 53 T CB 0.151 68.784 68.868 -0.391 0.000 0.930 53 T HN 0.391 nan 8.240 nan 0.000 0.451 54 I N 3.171 123.459 120.570 -0.469 0.000 2.308 54 I HA 0.209 4.367 4.170 -0.020 0.000 0.293 54 I C 0.977 176.945 176.117 -0.248 0.000 1.078 54 I CA -0.409 60.670 61.300 -0.368 0.000 1.292 54 I CB 0.398 38.070 38.000 -0.546 0.000 1.423 54 I HN 0.533 nan 8.210 nan 0.000 0.493 55 E N 4.639 124.741 120.200 -0.163 0.000 2.366 55 E HA 0.239 4.577 4.350 -0.020 0.000 0.266 55 E C 1.112 177.669 176.600 -0.071 0.000 1.051 55 E CA 0.691 57.029 56.400 -0.104 0.000 0.884 55 E CB 0.925 30.589 29.700 -0.061 0.000 1.006 55 E HN 0.881 nan 8.360 nan 0.000 0.417 56 G N 2.271 111.037 108.800 -0.056 0.000 2.205 56 G HA2 -0.267 3.681 3.960 -0.020 0.000 0.261 56 G HA3 -0.267 3.681 3.960 -0.020 0.000 0.261 56 G C 0.105 174.980 174.900 -0.042 0.000 0.980 56 G CA 0.270 45.353 45.100 -0.029 0.000 0.632 56 G HN 0.523 nan 8.290 nan 0.000 0.533 57 V N 1.049 120.915 119.914 -0.079 0.000 2.481 57 V HA 0.594 4.702 4.120 -0.020 0.000 0.286 57 V C 1.154 177.186 176.094 -0.104 0.000 1.042 57 V CA 0.108 62.352 62.300 -0.092 0.000 0.928 57 V CB 1.447 33.183 31.823 -0.144 0.000 0.986 57 V HN 0.340 nan 8.190 nan 0.000 0.462 58 E N 3.390 123.539 120.200 -0.085 0.000 2.307 58 E HA 0.150 4.488 4.350 -0.020 0.000 0.195 58 E C 0.372 176.889 176.600 -0.137 0.000 0.975 58 E CA 0.574 56.919 56.400 -0.093 0.000 0.878 58 E CB 0.686 30.355 29.700 -0.051 0.000 0.845 58 E HN 0.733 nan 8.360 nan 0.000 0.488 59 S N -0.291 115.328 115.700 -0.136 0.000 2.618 59 S HA 0.699 5.157 4.470 -0.020 0.000 0.277 59 S C -0.599 173.873 174.600 -0.214 0.000 1.138 59 S CA -0.781 57.274 58.200 -0.243 0.000 0.844 59 S CB 2.703 65.843 63.200 -0.099 0.000 1.127 59 S HN -0.053 nan 8.310 nan 0.000 0.474 60 V N 0.185 119.893 119.914 -0.343 0.000 3.264 60 V HA 0.636 4.744 4.120 -0.020 0.000 0.294 60 V C -1.522 174.388 176.094 -0.307 0.000 1.429 60 V CA -0.825 61.320 62.300 -0.260 0.000 1.053 60 V CB 2.660 34.316 31.823 -0.279 0.000 1.128 60 V HN 1.003 nan 8.190 nan 0.000 0.452 61 R N 1.854 122.137 120.500 -0.362 0.000 2.480 61 R HA 0.846 5.174 4.340 -0.020 0.000 0.306 61 R C -1.431 174.602 176.300 -0.445 0.000 0.958 61 R CA -0.395 55.422 56.100 -0.472 0.000 0.861 61 R CB 1.661 31.373 30.300 -0.979 0.000 1.171 61 R HN 0.590 nan 8.270 nan 0.000 0.445 62 L N 0.903 122.004 121.223 -0.203 0.000 2.393 62 L HA 0.790 5.118 4.340 -0.020 0.000 0.260 62 L C -1.667 175.139 176.870 -0.106 0.000 1.002 62 L CA -0.899 53.865 54.840 -0.126 0.000 0.818 62 L CB 1.669 43.625 42.059 -0.172 0.000 1.369 62 L HN 0.371 nan 8.230 nan 0.000 0.412 63 L N 1.640 122.826 121.223 -0.061 0.000 2.388 63 L HA 0.662 4.990 4.340 -0.020 0.000 0.264 63 L C -0.951 175.755 176.870 -0.272 0.000 0.998 63 L CA -0.145 54.635 54.840 -0.101 0.000 0.817 63 L CB 2.016 44.254 42.059 0.299 0.000 1.338 63 L HN 0.465 nan 8.230 nan 0.000 0.414 64 F N 1.245 121.228 119.950 0.054 0.000 2.379 64 F HA 0.707 5.223 4.527 -0.020 0.000 0.332 64 F C 0.327 176.254 175.800 0.212 0.000 1.096 64 F CA -0.558 57.419 58.000 -0.038 0.000 1.105 64 F CB 1.140 39.747 39.000 -0.655 0.000 1.189 64 F HN 0.390 nan 8.300 nan 0.000 0.515 65 K N 0.006 120.598 120.400 0.321 0.000 2.556 65 K HA 0.567 4.875 4.320 -0.020 0.000 0.274 65 K C -2.037 174.569 176.600 0.011 0.000 0.966 65 K CA -1.098 55.165 56.287 -0.040 0.000 0.865 65 K CB 2.156 34.388 32.500 -0.446 0.000 1.444 65 K HN 0.484 nan 8.250 nan 0.000 0.433 66 D N -0.084 120.157 120.400 -0.265 0.000 2.549 66 D HA 0.217 4.845 4.640 -0.020 0.000 0.270 66 D C 0.349 176.561 176.300 -0.148 0.000 1.181 66 D CA -0.860 53.111 54.000 -0.049 0.000 1.070 66 D CB 0.862 41.622 40.800 -0.066 0.000 1.154 66 D HN 0.530 nan 8.370 nan 0.000 0.602 67 R N -0.872 119.585 120.500 -0.072 0.000 2.323 67 R HA 0.160 4.488 4.340 -0.020 0.000 0.198 67 R C 0.939 177.154 176.300 -0.141 0.000 0.988 67 R CA 0.364 56.358 56.100 -0.176 0.000 1.041 67 R CB -0.258 30.004 30.300 -0.063 0.000 0.926 67 R HN 0.606 nan 8.270 nan 0.000 0.476 68 G N -1.016 107.704 108.800 -0.133 0.000 3.365 68 G HA2 -0.050 3.898 3.960 -0.020 0.000 0.185 68 G HA3 -0.050 3.898 3.960 -0.020 0.000 0.185 68 G C 0.634 175.463 174.900 -0.117 0.000 1.565 68 G CA 0.436 45.470 45.100 -0.110 0.000 0.984 68 G HN 0.248 nan 8.290 nan 0.000 0.604 69 T N -1.722 112.759 114.554 -0.121 0.000 3.085 69 T HA 0.249 4.587 4.350 -0.020 0.000 0.264 69 T C 0.346 174.955 174.700 -0.150 0.000 1.019 69 T CA -0.392 61.656 62.100 -0.085 0.000 0.910 69 T CB -0.317 68.520 68.868 -0.051 0.000 1.059 69 T HN 0.229 nan 8.240 nan 0.000 0.542 70 N N 2.637 121.132 118.700 -0.341 0.000 2.503 70 N HA 0.502 5.230 4.740 -0.020 0.000 0.267 70 N C -0.331 174.836 175.510 -0.571 0.000 1.214 70 N CA -0.515 52.178 53.050 -0.594 0.000 0.959 70 N CB 0.626 38.326 38.487 -1.312 0.000 1.142 70 N HN 0.676 nan 8.380 nan 0.000 0.455 71 Q N 0.051 119.689 119.800 -0.270 0.000 2.633 71 Q HA 0.453 4.781 4.340 -0.020 0.000 0.289 71 Q C -2.047 174.357 176.000 0.673 0.000 0.940 71 Q CA -1.077 54.838 55.803 0.187 0.000 0.785 71 Q CB 1.596 30.521 28.738 0.311 0.000 1.467 71 Q HN 0.623 nan 8.270 nan 0.000 0.401 72 W N 2.087 123.723 121.300 0.561 0.000 3.089 72 W HA 0.456 5.104 4.660 -0.020 0.000 0.333 72 W C -3.207 173.415 176.519 0.172 0.000 1.053 72 W CA -1.853 55.784 57.345 0.486 0.000 1.257 72 W CB 1.372 31.258 29.460 0.710 0.000 1.281 72 W HN 0.590 nan 8.180 nan 0.000 0.427 73 P HA 0.406 nan 4.420 nan 0.000 0.269 73 P C 0.030 177.490 177.300 0.267 0.000 1.215 73 P CA 1.287 64.577 63.100 0.317 0.000 0.780 73 P CB 0.739 32.484 31.700 0.075 0.000 0.898 74 G N 2.027 110.944 108.800 0.195 0.000 3.251 74 G HA2 -0.054 3.894 3.960 -0.020 0.000 0.680 74 G HA3 -0.054 3.894 3.960 -0.020 0.000 0.680 74 G C -2.979 171.960 174.900 0.065 0.000 1.129 74 G CA -1.043 44.117 45.100 0.101 0.000 0.994 74 G HN 0.361 nan 8.290 nan 0.000 0.450 75 P HA 0.378 nan 4.420 nan 0.000 0.267 75 P C 1.254 178.543 177.300 -0.020 0.000 1.209 75 P CA 1.711 64.805 63.100 -0.010 0.000 0.763 75 P CB 0.983 32.670 31.700 -0.022 0.000 0.816 76 G N 1.852 110.625 108.800 -0.045 0.000 2.194 76 G HA2 -0.164 3.784 3.960 -0.020 0.000 0.236 76 G HA3 -0.164 3.784 3.960 -0.020 0.000 0.236 76 G C 0.021 174.913 174.900 -0.012 0.000 0.987 76 G CA -0.325 44.753 45.100 -0.037 0.000 0.635 76 G HN 0.535 nan 8.290 nan 0.000 0.520 77 E N 1.556 121.760 120.200 0.006 0.000 2.283 77 E HA 0.516 4.854 4.350 -0.020 0.000 0.271 77 E C -1.877 174.741 176.600 0.031 0.000 1.031 77 E CA -1.388 55.029 56.400 0.029 0.000 0.868 77 E CB 1.462 31.188 29.700 0.044 0.000 1.094 77 E HN 0.351 nan 8.360 nan 0.000 0.401 78 P HA 0.211 nan 4.420 nan 0.000 0.278 78 P C 0.182 177.545 177.300 0.106 0.000 1.266 78 P CA -0.495 62.674 63.100 0.115 0.000 0.807 78 P CB 0.550 32.327 31.700 0.128 0.000 1.094 79 G N 0.160 109.099 108.800 0.232 0.000 2.690 79 G HA2 0.164 4.112 3.960 -0.020 0.000 0.239 79 G HA3 0.164 4.112 3.960 -0.020 0.000 0.239 79 G C -0.553 174.355 174.900 0.013 0.000 1.233 79 G CA -0.372 44.785 45.100 0.096 0.000 0.847 79 G HN 0.259 nan 8.290 nan 0.000 0.588 80 F N -0.202 119.783 119.950 0.057 0.000 2.456 80 F HA 0.328 4.844 4.527 -0.018 0.000 0.358 80 F C 0.438 176.205 175.800 -0.055 0.000 1.095 80 F CA -0.836 57.190 58.000 0.045 0.000 1.216 80 F CB 0.909 39.959 39.000 0.084 0.000 1.125 80 F HN 0.324 nan 8.300 nan 0.000 0.549 81 F N 5.418 125.395 119.950 0.045 0.000 2.410 81 F HA 0.582 5.097 4.527 -0.020 0.000 0.348 81 F C -0.198 175.469 175.800 -0.222 0.000 1.106 81 F CA -0.378 57.560 58.000 -0.102 0.000 1.163 81 F CB 0.330 39.285 39.000 -0.075 0.000 1.129 81 F HN 0.375 nan 8.300 nan 0.000 0.516 82 R N 4.586 124.395 120.500 -1.153 0.000 2.680 82 R HA 0.221 4.549 4.340 -0.020 0.000 0.269 82 R C -0.731 174.946 176.300 -1.040 0.000 1.026 82 R CA -0.167 55.319 56.100 -1.024 0.000 0.889 82 R CB 1.875 31.736 30.300 -0.732 0.000 1.241 82 R HN 0.916 nan 8.270 nan 0.000 0.463 83 D N 0.135 120.111 120.400 -0.707 0.000 1.616 83 D HA -0.158 4.470 4.640 -0.020 0.000 0.233 83 D C -0.593 175.543 176.300 -0.274 0.000 0.929 83 D CA 0.854 54.566 54.000 -0.481 0.000 1.134 83 D CB -0.089 40.419 40.800 -0.488 0.000 1.434 83 D HN 0.521 nan 8.370 nan 0.000 0.733 84 Q N 0.737 120.363 119.800 -0.290 0.000 2.479 84 Q HA 0.305 4.633 4.340 -0.020 0.000 0.276 84 Q C -1.683 174.224 176.000 -0.156 0.000 0.989 84 Q CA -0.718 54.980 55.803 -0.175 0.000 0.864 84 Q CB 1.570 30.232 28.738 -0.127 0.000 1.444 84 Q HN 0.052 nan 8.270 nan 0.000 0.388 85 D N 0.567 120.928 120.400 -0.064 0.000 2.368 85 D HA 0.356 4.984 4.640 -0.020 0.000 0.240 85 D C 0.567 176.951 176.300 0.141 0.000 1.169 85 D CA 0.940 54.953 54.000 0.022 0.000 0.906 85 D CB 1.081 41.913 40.800 0.053 0.000 1.187 85 D HN 0.795 nan 8.370 nan 0.000 0.435 86 G N 0.182 109.186 108.800 0.340 0.000 4.782 86 G HA2 0.042 3.990 3.960 -0.020 0.000 0.221 86 G HA3 0.042 3.990 3.960 -0.020 0.000 0.221 86 G C -1.310 173.891 174.900 0.503 0.000 0.706 86 G CA -0.695 44.645 45.100 0.399 0.000 1.108 86 G HN 0.260 nan 8.290 nan 0.000 0.722 87 W N 0.703 122.301 121.300 0.498 0.000 2.362 87 W HA 0.737 5.392 4.660 -0.009 0.000 0.316 87 W C -0.763 175.953 176.519 0.328 0.000 1.024 87 W CA -1.830 55.706 57.345 0.319 0.000 1.270 87 W CB 0.841 30.197 29.460 -0.173 0.000 1.273 87 W HN 0.051 nan 8.180 nan 0.000 0.424 88 F N 5.575 125.600 119.950 0.126 0.000 2.388 88 F HA 0.276 4.792 4.527 -0.019 0.000 0.358 88 F C 0.526 176.179 175.800 -0.246 0.000 1.122 88 F CA -0.919 56.793 58.000 -0.479 0.000 1.056 88 F CB 0.918 39.101 39.000 -1.363 0.000 1.155 88 F HN 0.380 nan 8.300 nan 0.000 0.461 89 D N 2.703 122.648 120.400 -0.759 0.000 2.623 89 D HA 0.333 4.961 4.640 -0.020 0.000 0.252 89 D C 1.180 176.953 176.300 -0.878 0.000 1.294 89 D CA 0.256 53.803 54.000 -0.754 0.000 0.824 89 D CB 0.413 41.026 40.800 -0.313 0.000 1.070 89 D HN 0.805 nan 8.370 nan 0.000 0.487 90 G N -0.308 107.442 108.800 -1.751 0.000 2.284 90 G HA2 -0.221 3.727 3.960 -0.020 0.000 0.216 90 G HA3 -0.221 3.727 3.960 -0.020 0.000 0.216 90 G C 0.008 174.514 174.900 -0.658 0.000 1.009 90 G CA 0.077 44.677 45.100 -0.833 0.000 0.625 90 G HN 0.602 nan 8.290 nan 0.000 0.501 91 E N -0.660 119.109 120.200 -0.719 0.000 2.369 91 E HA 0.639 4.977 4.350 -0.020 0.000 0.270 91 E C -1.183 175.209 176.600 -0.347 0.000 0.909 91 E CA -1.135 55.062 56.400 -0.338 0.000 0.775 91 E CB 0.768 30.365 29.700 -0.172 0.000 1.270 91 E HN 0.240 nan 8.360 nan 0.000 0.445 92 W N 2.926 124.208 121.300 -0.029 0.000 2.287 92 W HA 0.372 5.018 4.660 -0.022 0.000 0.313 92 W C 0.208 176.636 176.519 -0.152 0.000 1.267 92 W CA -0.034 57.351 57.345 0.068 0.000 1.201 92 W CB 0.791 30.294 29.460 0.073 0.000 1.196 92 W HN 0.284 nan 8.180 nan 0.000 0.536 93 H N 2.048 121.354 119.070 0.393 0.000 2.717 93 H HA 0.160 4.703 4.556 -0.021 0.000 0.366 93 H C 0.882 176.382 175.328 0.287 0.000 1.132 93 H CA -0.551 55.630 56.048 0.222 0.000 1.180 93 H CB 2.063 31.860 29.762 0.060 0.000 1.678 93 H HN 0.417 nan 8.280 nan 0.000 0.537 94 V N -0.745 119.333 119.914 0.273 0.000 2.323 94 V HA -0.037 4.071 4.120 -0.020 0.000 0.244 94 V C 0.445 176.650 176.094 0.185 0.000 1.041 94 V CA 1.223 63.661 62.300 0.230 0.000 1.025 94 V CB -0.051 31.840 31.823 0.115 0.000 0.656 94 V HN 0.546 nan 8.190 nan 0.000 0.451 95 D N 0.201 120.567 120.400 -0.057 0.000 2.268 95 D HA 0.327 4.955 4.640 -0.020 0.000 0.249 95 D C -0.101 175.607 176.300 -0.987 0.000 1.008 95 D CA -0.724 53.035 54.000 -0.402 0.000 0.939 95 D CB 1.387 42.013 40.800 -0.291 0.000 1.170 95 D HN 0.221 nan 8.370 nan 0.000 0.468 96 R N 1.030 120.465 120.500 -1.775 0.000 2.494 96 R HA 0.028 4.356 4.340 -0.020 0.000 0.291 96 R C -2.122 173.570 176.300 -1.013 0.000 0.953 96 R CA -0.636 54.238 56.100 -2.043 0.000 1.098 96 R CB -0.092 29.045 30.300 -1.938 0.000 0.911 96 R HN 0.123 nan 8.270 nan 0.000 0.407 97 P HA 0.183 nan 4.420 nan 0.000 0.268 97 P C -0.365 176.710 177.300 -0.375 0.000 1.205 97 P CA 0.274 63.003 63.100 -0.617 0.000 0.771 97 P CB 1.146 32.463 31.700 -0.637 0.000 0.858 98 G N 0.000 108.639 108.800 -0.268 0.000 5.446 98 G HA2 0.000 3.948 3.960 -0.020 0.000 0.244 98 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 98 G CA 0.000 44.991 45.100 -0.182 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925