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 3izs_1_g DATA FIRST_RESID 1 DATA SEQUENCE MAGLKDVVTR EYTINLHKRL HGVSFKKRAP RAVKEIKKFA KLHMGTDDVR DATA SEQUENCE LAPELNQAIW KRGVKGVEYR LRLRISRKRN EEEDAKNPLF SYVEPVLVAS DATA SEQUENCE AKGLQTVVVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 A N 3.507 126.313 122.820 -0.025 0.000 2.748 2 A HA 0.592 4.912 4.320 0.000 0.000 0.705 2 A C 0.667 178.231 177.584 -0.033 0.000 1.002 2 A CA 1.003 53.025 52.037 -0.025 0.000 2.322 2 A CB -0.713 18.274 19.000 -0.021 0.000 1.310 2 A HN 1.574 nan 8.150 nan 0.000 0.751 3 G N -4.132 104.649 108.800 -0.032 0.000 2.633 3 G HA2 0.479 4.439 3.960 0.000 0.000 0.299 3 G HA3 0.479 4.439 3.960 0.000 0.000 0.299 3 G C -0.218 174.665 174.900 -0.028 0.000 1.501 3 G CA -0.082 44.996 45.100 -0.036 0.000 0.887 3 G HN 0.927 nan 8.290 nan 0.000 0.561 4 L N -0.270 120.935 121.223 -0.030 0.000 2.349 4 L HA 0.226 4.566 4.340 0.000 0.000 0.220 4 L C 0.919 177.779 176.870 -0.016 0.000 1.130 4 L CA 1.493 56.319 54.840 -0.024 0.000 0.791 4 L CB -0.086 41.959 42.059 -0.024 0.000 0.918 4 L HN 0.426 nan 8.230 nan 0.000 0.444 5 K N 0.748 121.139 120.400 -0.014 0.000 2.687 5 K HA 0.297 4.617 4.320 0.000 0.000 0.249 5 K C -1.261 175.333 176.600 -0.010 0.000 0.994 5 K CA -0.548 55.733 56.287 -0.011 0.000 0.913 5 K CB 0.328 32.824 32.500 -0.007 0.000 1.202 5 K HN 0.183 nan 8.250 nan 0.000 0.460 6 D N 0.110 120.503 120.400 -0.011 0.000 9.948 6 D HA -0.231 4.409 4.640 0.000 0.000 0.354 6 D C -0.552 175.742 176.300 -0.012 0.000 2.964 6 D CA 0.733 54.728 54.000 -0.010 0.000 2.324 6 D CB -0.227 40.569 40.800 -0.006 0.000 1.175 6 D HN 0.389 nan 8.370 nan 0.000 1.063 7 V N 0.146 120.054 119.914 -0.010 0.000 2.715 7 V HA 0.478 4.598 4.120 0.000 0.000 0.299 7 V C 0.479 176.570 176.094 -0.005 0.000 1.054 7 V CA 0.596 62.890 62.300 -0.009 0.000 1.077 7 V CB 0.987 32.806 31.823 -0.006 0.000 0.972 7 V HN 0.651 nan 8.190 nan 0.000 0.484 8 V N 2.714 122.625 119.914 -0.004 0.000 3.096 8 V HA 0.819 4.939 4.120 0.000 0.000 0.310 8 V C -0.391 175.707 176.094 0.006 0.000 1.438 8 V CA 0.001 62.303 62.300 0.003 0.000 1.042 8 V CB 1.242 33.067 31.823 0.003 0.000 1.069 8 V HN 1.118 nan 8.190 nan 0.000 0.470 9 T N -0.221 114.342 114.554 0.015 0.000 2.888 9 T HA 0.771 5.121 4.350 0.000 0.000 0.288 9 T C -1.094 173.626 174.700 0.033 0.000 1.063 9 T CA -0.678 61.436 62.100 0.023 0.000 1.010 9 T CB 1.984 70.867 68.868 0.024 0.000 1.214 9 T HN 0.969 nan 8.240 nan 0.000 0.533 10 R N 1.445 121.973 120.500 0.045 0.000 2.668 10 R HA 0.399 4.739 4.340 0.000 0.000 0.272 10 R C -1.419 174.915 176.300 0.057 0.000 1.019 10 R CA -0.628 55.508 56.100 0.061 0.000 0.894 10 R CB 2.208 32.570 30.300 0.104 0.000 1.228 10 R HN 0.789 nan 8.270 nan 0.000 0.460 11 E N 1.505 121.737 120.200 0.053 0.000 2.175 11 E HA 0.303 4.653 4.350 0.000 0.000 0.278 11 E C -1.424 175.230 176.600 0.089 0.000 0.969 11 E CA -0.386 56.044 56.400 0.049 0.000 0.796 11 E CB 1.640 31.350 29.700 0.017 0.000 1.104 11 E HN 0.399 nan 8.360 nan 0.000 0.395 12 Y N 1.412 121.653 120.300 -0.099 0.000 2.512 12 Y HA 0.346 4.896 4.550 0.000 0.000 0.348 12 Y C -0.825 175.013 175.900 -0.103 0.000 0.990 12 Y CA -0.837 57.175 58.100 -0.147 0.000 1.033 12 Y CB 1.976 40.316 38.460 -0.200 0.000 1.259 12 Y HN 0.361 nan 8.280 nan 0.000 0.461 13 T N 6.277 120.651 114.554 -0.301 0.000 2.767 13 T HA 0.471 4.821 4.350 0.000 0.000 0.284 13 T C -0.436 173.996 174.700 -0.446 0.000 0.973 13 T CA -0.402 61.521 62.100 -0.295 0.000 0.996 13 T CB 0.546 69.251 68.868 -0.270 0.000 0.927 13 T HN 0.384 nan 8.240 nan 0.000 0.456 14 I N 3.919 124.362 120.570 -0.212 0.000 2.321 14 I HA 0.246 4.416 4.170 0.000 0.000 0.291 14 I C 0.002 176.018 176.117 -0.169 0.000 0.998 14 I CA -0.908 60.320 61.300 -0.121 0.000 1.227 14 I CB 0.967 38.931 38.000 -0.060 0.000 1.368 14 I HN 0.489 nan 8.210 nan 0.000 0.466 15 N N 7.653 126.289 118.700 -0.106 0.000 2.408 15 N HA 0.204 4.944 4.740 0.000 0.000 0.257 15 N C 0.807 176.253 175.510 -0.105 0.000 1.064 15 N CA -0.178 52.874 53.050 0.005 0.000 0.952 15 N CB 1.978 40.565 38.487 0.167 0.000 1.093 15 N HN 0.579 nan 8.380 nan 0.000 0.490 16 L N 1.766 122.900 121.223 -0.150 0.000 2.313 16 L HA -0.085 4.255 4.340 0.000 0.000 0.214 16 L C 1.444 178.221 176.870 -0.156 0.000 1.119 16 L CA 0.776 55.480 54.840 -0.227 0.000 0.809 16 L CB -0.255 41.656 42.059 -0.246 0.000 0.933 16 L HN 0.561 nan 8.230 nan 0.000 0.449 17 H N -0.073 118.930 119.070 -0.111 0.000 2.319 17 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 17 H C 2.229 177.335 175.328 -0.369 0.000 1.092 17 H CA 1.331 57.353 56.048 -0.043 0.000 1.302 17 H CB 0.040 29.866 29.762 0.106 0.000 1.373 17 H HN 0.052 nan 8.280 nan 0.000 0.497 18 K N 0.541 120.756 120.400 -0.309 0.000 1.985 18 K HA -0.040 4.280 4.320 0.000 0.000 0.210 18 K C 2.189 178.382 176.600 -0.679 0.000 1.047 18 K CA 1.034 56.900 56.287 -0.701 0.000 0.932 18 K CB -0.066 32.308 32.500 -0.210 0.000 0.716 18 K HN 0.276 nan 8.250 nan 0.000 0.439 19 R N 1.012 121.304 120.500 -0.348 0.000 2.115 19 R HA -0.022 4.318 4.340 0.000 0.000 0.226 19 R C 2.467 178.645 176.300 -0.204 0.000 1.100 19 R CA 0.546 56.505 56.100 -0.235 0.000 0.980 19 R CB -1.048 29.130 30.300 -0.202 0.000 0.875 19 R HN 0.223 nan 8.270 nan 0.000 0.445 20 L N 1.433 122.521 121.223 -0.224 0.000 1.994 20 L HA -0.233 4.107 4.340 0.000 0.000 0.208 20 L C 2.637 179.478 176.870 -0.048 0.000 1.071 20 L CA 2.067 56.816 54.840 -0.151 0.000 0.745 20 L CB -0.397 41.562 42.059 -0.168 0.000 0.892 20 L HN 0.303 nan 8.230 nan 0.000 0.431 21 H N -1.674 117.376 119.070 -0.033 0.000 2.423 21 H HA 0.050 4.606 4.556 -0.000 0.000 0.297 21 H C 1.990 177.324 175.328 0.011 0.000 1.075 21 H CA 1.005 57.051 56.048 -0.002 0.000 1.342 21 H CB -1.355 28.424 29.762 0.028 0.000 1.395 21 H HN 0.289 nan 8.280 nan 0.000 0.530 22 G N 1.572 110.481 108.800 0.182 0.000 2.440 22 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 22 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 22 G C 0.572 175.520 174.900 0.079 0.000 1.154 22 G CA 1.383 46.567 45.100 0.141 0.000 0.767 22 G HN 0.370 nan 8.290 nan 0.000 0.552 23 V N 0.087 120.026 119.914 0.041 0.000 3.133 23 V HA 0.430 4.550 4.120 0.000 0.000 0.305 23 V C 1.113 177.237 176.094 0.049 0.000 1.084 23 V CA -0.849 61.469 62.300 0.029 0.000 1.089 23 V CB 1.268 33.090 31.823 -0.001 0.000 1.073 23 V HN 0.200 nan 8.190 nan 0.000 0.477 24 S N -0.127 115.607 115.700 0.056 0.000 2.572 24 S HA 0.101 4.571 4.470 0.000 0.000 0.267 24 S C 0.779 175.458 174.600 0.132 0.000 1.361 24 S CA -0.131 58.125 58.200 0.094 0.000 1.009 24 S CB -0.100 63.148 63.200 0.079 0.000 0.888 24 S HN 0.574 nan 8.310 nan 0.000 0.553 25 F N 2.474 122.429 119.950 0.007 0.000 2.134 25 F HA -0.087 4.440 4.527 0.000 0.000 0.299 25 F C 2.264 178.068 175.800 0.006 0.000 1.097 25 F CA 2.173 60.173 58.000 0.002 0.000 1.264 25 F CB -0.277 38.722 39.000 -0.002 0.000 1.001 25 F HN 0.731 nan 8.300 nan 0.000 0.479 26 K N -0.066 120.464 120.400 0.217 0.000 2.057 26 K HA -0.208 4.112 4.320 0.000 0.000 0.207 26 K C 1.979 178.638 176.600 0.099 0.000 1.049 26 K CA 1.801 58.180 56.287 0.154 0.000 0.931 26 K CB -0.534 32.031 32.500 0.109 0.000 0.714 26 K HN 0.122 nan 8.250 nan 0.000 0.440 27 K N 0.729 121.168 120.400 0.064 0.000 2.432 27 K HA 0.052 4.372 4.320 0.000 0.000 0.196 27 K C 2.002 178.595 176.600 -0.012 0.000 1.038 27 K CA 0.263 56.570 56.287 0.033 0.000 0.986 27 K CB 0.109 32.621 32.500 0.021 0.000 0.782 27 K HN 0.132 nan 8.250 nan 0.000 0.485 28 R N -0.028 120.444 120.500 -0.047 0.000 2.103 28 R HA -0.185 4.155 4.340 0.000 0.000 0.242 28 R C 2.203 178.401 176.300 -0.169 0.000 1.142 28 R CA 1.649 57.673 56.100 -0.126 0.000 0.960 28 R CB -0.303 29.874 30.300 -0.205 0.000 0.858 28 R HN 0.182 nan 8.270 nan 0.000 0.439 29 A N 1.088 123.804 122.820 -0.173 0.000 1.902 29 A HA -0.077 4.243 4.320 0.000 0.000 0.217 29 A C -0.470 176.855 177.584 -0.432 0.000 1.181 29 A CA 1.114 52.942 52.037 -0.348 0.000 0.623 29 A CB -1.262 17.497 19.000 -0.402 0.000 0.818 29 A HN 0.201 nan 8.150 nan 0.000 0.443 30 P HA -0.102 nan 4.420 nan 0.000 0.219 30 P C 1.367 178.589 177.300 -0.131 0.000 1.150 30 P CA 0.823 63.838 63.100 -0.141 0.000 0.814 30 P CB -0.064 31.632 31.700 -0.007 0.000 0.787 31 R N -0.300 120.125 120.500 -0.125 0.000 2.092 31 R HA 0.047 4.387 4.340 0.000 0.000 0.231 31 R C 2.156 178.359 176.300 -0.161 0.000 1.119 31 R CA 1.448 57.476 56.100 -0.121 0.000 0.970 31 R CB -1.744 28.494 30.300 -0.104 0.000 0.864 31 R HN 0.137 nan 8.270 nan 0.000 0.440 32 A N 1.179 123.875 122.820 -0.207 0.000 1.902 32 A HA -0.148 4.172 4.320 0.000 0.000 0.217 32 A C 2.372 179.822 177.584 -0.222 0.000 1.181 32 A CA 2.061 53.958 52.037 -0.234 0.000 0.623 32 A CB -0.777 18.060 19.000 -0.271 0.000 0.818 32 A HN 0.176 nan 8.150 nan 0.000 0.443 33 V N -1.632 118.144 119.914 -0.230 0.000 2.343 33 V HA -0.268 3.852 4.120 0.000 0.000 0.247 33 V C 2.072 178.094 176.094 -0.122 0.000 1.051 33 V CA 2.319 64.510 62.300 -0.183 0.000 1.036 33 V CB -1.065 30.642 31.823 -0.193 0.000 0.654 33 V HN 0.520 nan 8.190 nan 0.000 0.451 34 K N 1.305 121.637 120.400 -0.112 0.000 2.057 34 K HA -0.165 4.155 4.320 0.000 0.000 0.206 34 K C 2.271 178.826 176.600 -0.075 0.000 1.050 34 K CA 1.863 58.106 56.287 -0.073 0.000 0.935 34 K CB -0.311 32.155 32.500 -0.057 0.000 0.715 34 K HN 0.867 nan 8.250 nan 0.000 0.439 35 E N 1.247 121.368 120.200 -0.132 0.000 2.077 35 E HA -0.188 4.162 4.350 0.000 0.000 0.193 35 E C 2.030 178.518 176.600 -0.186 0.000 0.989 35 E CA 1.120 57.401 56.400 -0.198 0.000 0.800 35 E CB -0.460 29.041 29.700 -0.331 0.000 0.746 35 E HN 0.238 nan 8.360 nan 0.000 0.452 36 I N 1.126 121.602 120.570 -0.156 0.000 2.226 36 I HA -0.244 3.926 4.170 0.000 0.000 0.245 36 I C 2.595 178.725 176.117 0.021 0.000 1.100 36 I CA 1.271 62.526 61.300 -0.074 0.000 1.374 36 I CB -0.175 37.773 38.000 -0.088 0.000 1.057 36 I HN 0.065 nan 8.210 nan 0.000 0.413 37 K N 1.460 121.863 120.400 0.004 0.000 2.032 37 K HA -0.239 4.081 4.320 0.000 0.000 0.209 37 K C 2.077 178.725 176.600 0.079 0.000 1.048 37 K CA 1.662 57.969 56.287 0.033 0.000 0.927 37 K CB -0.214 32.292 32.500 0.010 0.000 0.712 37 K HN 0.094 nan 8.250 nan 0.000 0.441 38 K N -0.940 119.523 120.400 0.105 0.000 2.026 38 K HA -0.111 4.210 4.320 0.000 0.000 0.208 38 K C 2.077 178.854 176.600 0.296 0.000 1.048 38 K CA 1.585 57.973 56.287 0.168 0.000 0.929 38 K CB -0.250 32.352 32.500 0.170 0.000 0.713 38 K HN 0.170 nan 8.250 nan 0.000 0.439 39 F N 0.465 120.455 119.950 0.066 0.000 2.163 39 F HA -0.140 4.387 4.527 0.000 0.000 0.297 39 F C 2.451 178.336 175.800 0.141 0.000 1.094 39 F CA 0.477 58.560 58.000 0.140 0.000 1.290 39 F CB -0.074 39.046 39.000 0.199 0.000 1.017 39 F HN 0.184 nan 8.300 nan 0.000 0.483 40 A N 0.127 123.116 122.820 0.281 0.000 1.902 40 A HA -0.267 4.053 4.320 0.000 0.000 0.217 40 A C 2.084 179.702 177.584 0.056 0.000 1.181 40 A CA 1.964 54.081 52.037 0.133 0.000 0.623 40 A CB -0.747 18.317 19.000 0.106 0.000 0.818 40 A HN 0.360 nan 8.150 nan 0.000 0.443 41 K N -0.246 120.191 120.400 0.061 0.000 2.032 41 K HA -0.125 4.195 4.320 0.000 0.000 0.209 41 K C 1.884 178.478 176.600 -0.010 0.000 1.048 41 K CA 1.623 57.922 56.287 0.020 0.000 0.927 41 K CB -0.350 32.173 32.500 0.038 0.000 0.712 41 K HN 0.480 nan 8.250 nan 0.000 0.441 42 L N -0.285 120.941 121.223 0.005 0.000 1.994 42 L HA -0.195 4.145 4.340 0.000 0.000 0.208 42 L C 2.786 179.606 176.870 -0.083 0.000 1.071 42 L CA 1.765 56.585 54.840 -0.033 0.000 0.745 42 L CB -0.781 41.253 42.059 -0.042 0.000 0.892 42 L HN 0.388 nan 8.230 nan 0.000 0.431 43 H N -0.229 118.741 119.070 -0.167 0.000 2.321 43 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 43 H C 2.198 177.394 175.328 -0.220 0.000 1.087 43 H CA 1.722 57.601 56.048 -0.282 0.000 1.319 43 H CB 0.104 29.480 29.762 -0.644 0.000 1.379 43 H HN 0.037 nan 8.280 nan 0.000 0.501 44 M N -0.606 118.739 119.600 -0.424 0.000 2.175 44 M HA 0.108 4.588 4.480 0.000 0.000 0.264 44 M C 1.856 178.018 176.300 -0.231 0.000 1.063 44 M CA 1.422 56.515 55.300 -0.344 0.000 1.119 44 M CB -1.178 31.304 32.600 -0.197 0.000 1.377 44 M HN 0.626 nan 8.290 nan 0.000 0.415 45 G N 1.144 109.848 108.800 -0.159 0.000 2.131 45 G HA2 -0.190 3.770 3.960 0.000 0.000 0.223 45 G HA3 -0.190 3.770 3.960 0.000 0.000 0.223 45 G C 0.305 175.161 174.900 -0.073 0.000 0.990 45 G CA 0.554 45.589 45.100 -0.108 0.000 0.671 45 G HN 0.708 nan 8.290 nan 0.000 0.521 46 T N -2.891 111.625 114.554 -0.064 0.000 2.863 46 T HA 0.627 4.977 4.350 0.000 0.000 0.285 46 T C 0.571 175.255 174.700 -0.027 0.000 1.009 46 T CA 0.366 62.440 62.100 -0.044 0.000 0.989 46 T CB 2.431 71.273 68.868 -0.043 0.000 1.004 46 T HN -0.077 nan 8.240 nan 0.000 0.455 47 D N 1.219 121.608 120.400 -0.018 0.000 2.123 47 D HA -0.070 4.570 4.640 0.000 0.000 0.200 47 D C 0.356 176.653 176.300 -0.005 0.000 0.976 47 D CA 0.870 54.864 54.000 -0.009 0.000 0.831 47 D CB -0.022 40.773 40.800 -0.008 0.000 0.974 47 D HN 0.713 nan 8.370 nan 0.000 0.469 48 D N 0.347 120.742 120.400 -0.007 0.000 2.325 48 D HA 0.136 4.776 4.640 0.000 0.000 0.251 48 D C -0.924 175.375 176.300 -0.003 0.000 1.196 48 D CA -0.087 53.911 54.000 -0.004 0.000 0.866 48 D CB 0.920 41.717 40.800 -0.005 0.000 1.101 48 D HN -0.189 nan 8.370 nan 0.000 0.476 49 V N 5.051 124.967 119.914 0.003 0.000 2.735 49 V HA 0.489 4.609 4.120 0.000 0.000 0.310 49 V C -0.011 176.087 176.094 0.008 0.000 1.061 49 V CA -0.845 61.459 62.300 0.006 0.000 0.913 49 V CB 2.268 34.099 31.823 0.013 0.000 1.005 49 V HN 0.438 nan 8.190 nan 0.000 0.428 50 R N 3.436 123.941 120.500 0.008 0.000 2.534 50 R HA 0.770 5.110 4.340 0.000 0.000 0.301 50 R C -1.487 174.820 176.300 0.012 0.000 0.961 50 R CA -0.703 55.403 56.100 0.010 0.000 0.871 50 R CB 2.237 32.543 30.300 0.009 0.000 1.170 50 R HN 0.522 nan 8.270 nan 0.000 0.446 51 L N 1.602 122.831 121.223 0.011 0.000 2.381 51 L HA 0.715 5.055 4.340 0.000 0.000 0.268 51 L C -0.813 176.063 176.870 0.010 0.000 0.997 51 L CA -0.409 54.435 54.840 0.007 0.000 0.818 51 L CB 2.051 44.108 42.059 -0.002 0.000 1.310 51 L HN 0.818 nan 8.230 nan 0.000 0.416 52 A N 5.465 128.291 122.820 0.011 0.000 2.322 52 A HA 0.617 4.937 4.320 0.000 0.000 0.269 52 A C -1.894 175.703 177.584 0.021 0.000 1.094 52 A CA -1.039 51.009 52.037 0.018 0.000 0.807 52 A CB -0.056 18.956 19.000 0.021 0.000 1.047 52 A HN 0.729 nan 8.150 nan 0.000 0.487 53 P HA -0.123 nan 4.420 nan 0.000 0.223 53 P C 0.687 178.021 177.300 0.057 0.000 1.151 53 P CA 0.960 64.091 63.100 0.052 0.000 0.787 53 P CB 0.252 31.986 31.700 0.057 0.000 0.788 54 E N 0.163 120.389 120.200 0.044 0.000 2.110 54 E HA -0.088 4.262 4.350 0.000 0.000 0.193 54 E C 2.244 178.862 176.600 0.030 0.000 0.988 54 E CA 0.671 57.097 56.400 0.043 0.000 0.804 54 E CB -0.912 28.811 29.700 0.039 0.000 0.745 54 E HN 0.346 nan 8.360 nan 0.000 0.458 55 L N 1.342 122.572 121.223 0.011 0.000 2.056 55 L HA -0.130 4.210 4.340 0.000 0.000 0.207 55 L C 2.458 179.294 176.870 -0.058 0.000 1.078 55 L CA 0.917 55.746 54.840 -0.019 0.000 0.749 55 L CB -0.305 41.741 42.059 -0.023 0.000 0.901 55 L HN 0.197 nan 8.230 nan 0.000 0.433 56 N N -0.318 118.349 118.700 -0.055 0.000 2.166 56 N HA -0.287 4.453 4.740 0.000 0.000 0.186 56 N C 1.912 177.395 175.510 -0.045 0.000 1.019 56 N CA 1.369 54.348 53.050 -0.119 0.000 0.856 56 N CB 0.146 38.632 38.487 -0.002 0.000 0.993 56 N HN 0.297 nan 8.380 nan 0.000 0.426 57 Q N 0.882 120.739 119.800 0.096 0.000 2.119 57 Q HA 0.004 4.344 4.340 0.000 0.000 0.201 57 Q C 1.872 177.938 176.000 0.110 0.000 0.972 57 Q CA 1.734 57.640 55.803 0.170 0.000 0.847 57 Q CB -0.366 28.445 28.738 0.122 0.000 0.903 57 Q HN 0.413 nan 8.270 nan 0.000 0.433 58 A N 0.353 123.193 122.820 0.034 0.000 1.908 58 A HA -0.166 4.154 4.320 0.000 0.000 0.218 58 A C 2.127 179.699 177.584 -0.019 0.000 1.181 58 A CA 1.598 53.643 52.037 0.014 0.000 0.627 58 A CB -0.757 18.237 19.000 -0.010 0.000 0.818 58 A HN 0.499 nan 8.150 nan 0.000 0.445 59 I N -2.391 118.114 120.570 -0.108 0.000 2.252 59 I HA -0.282 3.888 4.170 0.000 0.000 0.245 59 I C 2.370 178.381 176.117 -0.176 0.000 1.102 59 I CA 1.274 62.437 61.300 -0.229 0.000 1.385 59 I CB -0.309 37.443 38.000 -0.414 0.000 1.064 59 I HN 0.565 nan 8.210 nan 0.000 0.414 60 W N 0.997 122.282 121.300 -0.025 0.000 2.519 60 W HA -0.094 4.566 4.660 -0.000 0.000 0.266 60 W C 2.531 179.042 176.519 -0.015 0.000 1.253 60 W CA 0.101 57.434 57.345 -0.019 0.000 1.274 60 W CB -0.134 29.319 29.460 -0.011 0.000 1.114 60 W HN 0.010 nan 8.180 nan 0.000 0.596 61 K N 0.853 121.383 120.400 0.218 0.000 2.034 61 K HA -0.250 4.070 4.320 0.000 0.000 0.214 61 K C 2.189 178.851 176.600 0.104 0.000 1.051 61 K CA 1.493 57.861 56.287 0.135 0.000 0.931 61 K CB -0.069 32.484 32.500 0.088 0.000 0.715 61 K HN -0.034 nan 8.250 nan 0.000 0.446 62 R N -0.402 120.148 120.500 0.082 0.000 2.092 62 R HA 0.034 4.374 4.340 0.000 0.000 0.231 62 R C 1.030 177.376 176.300 0.077 0.000 1.119 62 R CA 1.204 57.337 56.100 0.055 0.000 0.970 62 R CB -0.188 30.116 30.300 0.007 0.000 0.864 62 R HN 0.430 nan 8.270 nan 0.000 0.440 63 G N -1.564 107.317 108.800 0.135 0.000 2.338 63 G HA2 0.276 4.236 3.960 0.000 0.000 0.295 63 G HA3 0.276 4.236 3.960 0.000 0.000 0.295 63 G C -0.269 174.809 174.900 0.297 0.000 1.461 63 G CA -0.551 44.642 45.100 0.156 0.000 0.817 63 G HN -0.074 nan 8.290 nan 0.000 0.556 64 V N 0.041 120.122 119.914 0.278 0.000 4.144 64 V HA 0.059 4.179 4.120 0.000 0.000 0.277 64 V C 1.668 177.850 176.094 0.146 0.000 0.930 64 V CA 1.175 63.647 62.300 0.287 0.000 0.946 64 V CB -0.266 31.684 31.823 0.212 0.000 1.191 64 V HN 0.931 nan 8.190 nan 0.000 0.434 65 K N 1.293 121.766 120.400 0.121 0.000 3.477 65 K HA 0.352 4.672 4.320 0.000 0.000 0.279 65 K C 0.126 176.565 176.600 -0.267 0.000 0.686 65 K CA 0.999 57.308 56.287 0.036 0.000 0.960 65 K CB -1.477 31.156 32.500 0.221 0.000 1.008 65 K HN 1.099 nan 8.250 nan 0.000 0.368 66 G N -1.530 107.092 108.800 -0.296 0.000 2.433 66 G HA2 0.340 4.300 3.960 0.000 0.000 0.306 66 G HA3 0.340 4.300 3.960 0.000 0.000 0.306 66 G C -0.388 174.355 174.900 -0.262 0.000 1.627 66 G CA -0.704 44.099 45.100 -0.495 0.000 0.893 66 G HN -0.027 nan 8.290 nan 0.000 0.648 67 V N 0.507 120.274 119.914 -0.246 0.000 3.097 67 V HA 0.608 4.728 4.120 0.000 0.000 0.223 67 V C 0.479 176.474 176.094 -0.166 0.000 1.199 67 V CA 1.109 63.309 62.300 -0.167 0.000 1.260 67 V CB 0.952 32.672 31.823 -0.171 0.000 1.155 67 V HN 0.730 nan 8.190 nan 0.000 0.509 68 E N -2.540 117.539 120.200 -0.202 0.000 2.388 68 E HA 0.401 4.751 4.350 0.000 0.000 0.280 68 E C -0.390 176.087 176.600 -0.205 0.000 1.019 68 E CA -0.546 55.757 56.400 -0.162 0.000 0.806 68 E CB 1.158 30.797 29.700 -0.101 0.000 1.246 68 E HN 0.155 nan 8.360 nan 0.000 0.443 69 Y N 1.142 121.285 120.300 -0.261 0.000 2.145 69 Y HA 0.047 4.597 4.550 0.000 0.000 0.286 69 Y C 1.050 176.592 175.900 -0.598 0.000 1.145 69 Y CA 1.337 59.135 58.100 -0.503 0.000 1.148 69 Y CB 0.406 38.617 38.460 -0.415 0.000 0.981 69 Y HN 0.136 nan 8.280 nan 0.000 0.507 70 R N -0.812 119.596 120.500 -0.154 0.000 2.739 70 R HA 0.620 4.960 4.340 0.000 0.000 0.271 70 R C -2.020 174.199 176.300 -0.134 0.000 1.010 70 R CA -0.808 55.199 56.100 -0.154 0.000 0.897 70 R CB 2.107 32.337 30.300 -0.117 0.000 1.236 70 R HN -0.088 nan 8.270 nan 0.000 0.466 71 L N 1.050 122.187 121.223 -0.143 0.000 2.464 71 L HA 0.522 4.862 4.340 0.000 0.000 0.266 71 L C -0.862 175.936 176.870 -0.119 0.000 0.965 71 L CA -0.985 53.779 54.840 -0.127 0.000 0.833 71 L CB 1.900 43.886 42.059 -0.122 0.000 1.296 71 L HN 0.388 nan 8.230 nan 0.000 0.405 72 R N 2.775 123.205 120.500 -0.116 0.000 2.438 72 R HA 0.513 4.853 4.340 0.000 0.000 0.287 72 R C -1.304 174.966 176.300 -0.051 0.000 1.077 72 R CA -0.328 55.708 56.100 -0.107 0.000 1.034 72 R CB 0.959 31.183 30.300 -0.125 0.000 0.993 72 R HN 0.407 nan 8.270 nan 0.000 0.459 73 L N 2.751 123.963 121.223 -0.018 0.000 2.401 73 L HA 0.470 4.810 4.340 0.000 0.000 0.266 73 L C -0.532 176.358 176.870 0.034 0.000 0.991 73 L CA -0.667 54.185 54.840 0.021 0.000 0.818 73 L CB 1.761 43.861 42.059 0.069 0.000 1.321 73 L HN 0.448 nan 8.230 nan 0.000 0.413 74 R N 3.884 124.406 120.500 0.036 0.000 2.229 74 R HA 0.637 4.977 4.340 0.000 0.000 0.328 74 R C -1.258 175.068 176.300 0.043 0.000 1.009 74 R CA -0.067 56.057 56.100 0.040 0.000 0.864 74 R CB 0.652 30.973 30.300 0.036 0.000 1.085 74 R HN 0.660 nan 8.270 nan 0.000 0.453 75 I N 3.252 123.851 120.570 0.048 0.000 2.439 75 I HA 0.360 4.530 4.170 0.000 0.000 0.285 75 I C -1.108 175.028 176.117 0.032 0.000 1.021 75 I CA -0.196 61.130 61.300 0.044 0.000 1.091 75 I CB 1.636 39.671 38.000 0.058 0.000 1.242 75 I HN 0.636 nan 8.210 nan 0.000 0.439 76 S N 6.856 122.567 115.700 0.019 0.000 2.593 76 S HA 0.789 5.259 4.470 0.000 0.000 0.297 76 S C -0.890 173.709 174.600 -0.002 0.000 1.112 76 S CA -0.679 57.527 58.200 0.010 0.000 1.043 76 S CB 0.993 64.199 63.200 0.010 0.000 1.054 76 S HN 0.750 nan 8.310 nan 0.000 0.516 77 R N 2.046 122.540 120.500 -0.010 0.000 2.585 77 R HA 0.538 4.878 4.340 0.000 0.000 0.288 77 R C -1.395 174.894 176.300 -0.019 0.000 1.194 77 R CA -0.885 55.202 56.100 -0.021 0.000 1.006 77 R CB 0.718 30.993 30.300 -0.041 0.000 1.229 77 R HN 0.483 nan 8.270 nan 0.000 0.412 78 K N 2.754 123.145 120.400 -0.015 0.000 2.477 78 K HA 0.662 4.982 4.320 0.000 0.000 0.255 78 K C -1.205 175.387 176.600 -0.013 0.000 0.952 78 K CA -0.793 55.486 56.287 -0.012 0.000 0.826 78 K CB 1.738 34.234 32.500 -0.006 0.000 1.331 78 K HN 0.769 nan 8.250 nan 0.000 0.437 79 R N 0.434 120.927 120.500 -0.012 0.000 5.540 79 R HA -0.127 4.213 4.340 0.000 0.000 0.196 79 R C 0.500 176.793 176.300 -0.013 0.000 0.842 79 R CA 0.281 56.375 56.100 -0.011 0.000 1.129 79 R CB -0.938 29.357 30.300 -0.008 0.000 1.369 79 R HN 1.054 nan 8.270 nan 0.000 0.595 80 N N 1.321 120.014 118.700 -0.011 0.000 2.244 80 N HA -0.189 4.551 4.740 0.000 0.000 0.183 80 N C 1.241 176.744 175.510 -0.011 0.000 1.016 80 N CA 1.764 54.807 53.050 -0.011 0.000 0.866 80 N CB 0.016 38.498 38.487 -0.009 0.000 0.980 80 N HN 0.554 nan 8.380 nan 0.000 0.430 81 E N 1.115 121.308 120.200 -0.010 0.000 2.204 81 E HA -0.140 4.210 4.350 0.000 0.000 0.194 81 E C -0.349 176.244 176.600 -0.013 0.000 0.989 81 E CA 0.381 56.775 56.400 -0.010 0.000 0.824 81 E CB -0.309 29.387 29.700 -0.008 0.000 0.756 81 E HN 0.410 nan 8.360 nan 0.000 0.477 82 E N 0.649 120.840 120.200 -0.017 0.000 2.442 82 E HA -0.218 4.132 4.350 0.000 0.000 0.177 82 E C -1.192 175.397 176.600 -0.019 0.000 1.505 82 E CA 0.634 57.021 56.400 -0.022 0.000 0.662 82 E CB -1.122 28.563 29.700 -0.026 0.000 1.117 82 E HN 0.547 nan 8.360 nan 0.000 0.375 83 E N 1.292 121.482 120.200 -0.016 0.000 2.221 83 E HA 0.564 4.914 4.350 0.000 0.000 0.268 83 E C -0.607 175.984 176.600 -0.015 0.000 0.933 83 E CA -1.027 55.365 56.400 -0.013 0.000 0.809 83 E CB 1.662 31.358 29.700 -0.007 0.000 1.190 83 E HN 0.132 nan 8.360 nan 0.000 0.406 84 D N 0.753 121.146 120.400 -0.012 0.000 2.168 84 D HA 0.497 5.137 4.640 0.000 0.000 0.246 84 D C -1.496 174.804 176.300 0.000 0.000 1.050 84 D CA -0.417 53.578 54.000 -0.009 0.000 0.857 84 D CB 1.535 42.331 40.800 -0.008 0.000 1.169 84 D HN 0.618 nan 8.370 nan 0.000 0.453 85 A N 3.410 126.233 122.820 0.004 0.000 2.343 85 A HA 0.702 5.022 4.320 0.000 0.000 0.316 85 A C -0.652 176.942 177.584 0.015 0.000 1.104 85 A CA -0.723 51.319 52.037 0.009 0.000 0.768 85 A CB 1.062 20.067 19.000 0.009 0.000 1.213 85 A HN 0.535 nan 8.150 nan 0.000 0.456 86 K N 1.449 121.860 120.400 0.018 0.000 2.443 86 K HA 0.574 4.894 4.320 0.000 0.000 0.251 86 K C -1.025 175.588 176.600 0.021 0.000 0.972 86 K CA -0.903 55.398 56.287 0.023 0.000 0.833 86 K CB 2.649 35.165 32.500 0.026 0.000 1.317 86 K HN 0.980 nan 8.250 nan 0.000 0.441 87 N N 0.001 118.715 118.700 0.024 0.000 3.106 87 N HA 0.426 5.166 4.740 0.000 0.000 0.253 87 N C -3.322 172.203 175.510 0.026 0.000 1.506 87 N CA -1.470 51.595 53.050 0.024 0.000 0.876 87 N CB 2.066 40.568 38.487 0.026 0.000 1.452 87 N HN 0.147 nan 8.380 nan 0.000 0.542 88 P HA 0.430 nan 4.420 nan 0.000 0.279 88 P C -0.677 176.651 177.300 0.045 0.000 1.276 88 P CA -0.448 62.669 63.100 0.030 0.000 0.801 88 P CB 1.527 33.249 31.700 0.036 0.000 1.127 89 L N -0.754 120.498 121.223 0.047 0.000 2.277 89 L HA 0.521 4.861 4.340 0.000 0.000 0.254 89 L C -0.343 176.599 176.870 0.120 0.000 1.044 89 L CA -1.126 53.761 54.840 0.079 0.000 0.842 89 L CB 1.803 43.895 42.059 0.055 0.000 1.422 89 L HN 0.224 nan 8.230 nan 0.000 0.422 90 F N 0.378 120.338 119.950 0.017 0.000 2.397 90 F HA 0.669 5.196 4.527 0.000 0.000 0.331 90 F C -0.193 175.621 175.800 0.023 0.000 1.090 90 F CA 0.090 58.103 58.000 0.022 0.000 1.065 90 F CB 1.530 40.545 39.000 0.026 0.000 1.184 90 F HN 0.300 nan 8.300 nan 0.000 0.499 91 S N 3.709 119.201 115.700 -0.346 0.000 2.862 91 S HA 0.006 4.476 4.470 0.000 0.000 0.291 91 S C -0.390 174.060 174.600 -0.251 0.000 0.772 91 S CA -0.937 57.187 58.200 -0.127 0.000 0.762 91 S CB -0.412 62.789 63.200 0.001 0.000 0.963 91 S HN 0.787 nan 8.310 nan 0.000 0.537 92 Y N 4.349 124.494 120.300 -0.257 0.000 2.122 92 Y HA 0.186 4.736 4.550 -0.000 0.000 0.249 92 Y C 1.089 176.935 175.900 -0.089 0.000 1.070 92 Y CA 2.858 60.862 58.100 -0.160 0.000 1.059 92 Y CB -0.010 38.391 38.460 -0.099 0.000 0.988 92 Y HN 0.847 nan 8.280 nan 0.000 0.480 93 V N -1.859 118.107 119.914 0.087 0.000 3.221 93 V HA 0.542 4.662 4.120 0.000 0.000 0.299 93 V C -1.706 174.442 176.094 0.090 0.000 1.594 93 V CA -0.346 61.971 62.300 0.029 0.000 1.036 93 V CB 1.622 33.421 31.823 -0.040 0.000 1.107 93 V HN 0.431 nan 8.190 nan 0.000 0.476 94 E N 0.885 121.118 120.200 0.054 0.000 3.349 94 E HA 0.308 4.658 4.350 0.000 0.000 0.381 94 E C -2.677 173.943 176.600 0.032 0.000 1.019 94 E CA -0.501 55.930 56.400 0.051 0.000 0.717 94 E CB 1.852 31.590 29.700 0.063 0.000 1.362 94 E HN 0.546 nan 8.360 nan 0.000 0.458 95 P HA -0.109 nan 4.420 nan 0.000 0.215 95 P C 0.691 178.000 177.300 0.014 0.000 1.157 95 P CA 1.176 64.283 63.100 0.012 0.000 0.874 95 P CB -0.098 31.610 31.700 0.013 0.000 0.790 96 V N -0.907 119.020 119.914 0.020 0.000 2.387 96 V HA 0.136 4.256 4.120 0.000 0.000 0.260 96 V C 1.109 177.218 176.094 0.026 0.000 1.054 96 V CA -0.033 62.281 62.300 0.022 0.000 0.967 96 V CB 0.179 32.015 31.823 0.022 0.000 1.036 96 V HN -0.044 nan 8.190 nan 0.000 0.481 97 L N 4.895 126.134 121.223 0.026 0.000 2.202 97 L HA 0.073 4.413 4.340 0.000 0.000 0.205 97 L C 2.201 179.089 176.870 0.028 0.000 1.083 97 L CA 1.703 56.561 54.840 0.030 0.000 0.790 97 L CB 0.231 42.309 42.059 0.032 0.000 0.942 97 L HN 0.641 nan 8.230 nan 0.000 0.452 98 V N 0.909 120.840 119.914 0.028 0.000 2.332 98 V HA -0.259 3.861 4.120 0.000 0.000 0.248 98 V C 2.989 179.096 176.094 0.021 0.000 1.055 98 V CA 1.602 63.917 62.300 0.025 0.000 1.038 98 V CB -1.310 30.528 31.823 0.026 0.000 0.651 98 V HN 0.523 nan 8.190 nan 0.000 0.450 99 A N -0.731 122.101 122.820 0.020 0.000 1.902 99 A HA -0.238 4.082 4.320 0.000 0.000 0.217 99 A C 2.545 180.140 177.584 0.018 0.000 1.181 99 A CA 2.294 54.342 52.037 0.018 0.000 0.623 99 A CB -0.821 18.189 19.000 0.017 0.000 0.818 99 A HN 0.452 nan 8.150 nan 0.000 0.443 100 S N -0.808 114.905 115.700 0.022 0.000 2.368 100 S HA -0.008 4.462 4.470 0.000 0.000 0.225 100 S C 2.214 176.827 174.600 0.022 0.000 1.030 100 S CA 1.344 59.557 58.200 0.023 0.000 0.999 100 S CB -0.419 62.798 63.200 0.029 0.000 0.844 100 S HN 0.775 nan 8.310 nan 0.000 0.459 101 A N 1.261 124.095 122.820 0.022 0.000 1.877 101 A HA -0.122 4.198 4.320 0.000 0.000 0.216 101 A C 2.038 179.632 177.584 0.016 0.000 1.186 101 A CA 1.717 53.766 52.037 0.021 0.000 0.620 101 A CB -0.509 18.504 19.000 0.022 0.000 0.822 101 A HN 0.555 nan 8.150 nan 0.000 0.443 102 K N -0.666 119.743 120.400 0.014 0.000 2.057 102 K HA -0.067 4.253 4.320 0.000 0.000 0.207 102 K C 2.090 178.697 176.600 0.011 0.000 1.049 102 K CA 1.175 57.469 56.287 0.011 0.000 0.931 102 K CB -0.459 32.047 32.500 0.010 0.000 0.714 102 K HN 0.456 nan 8.250 nan 0.000 0.440 103 G N 1.538 110.346 108.800 0.013 0.000 2.408 103 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 103 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 103 G C 1.346 176.254 174.900 0.012 0.000 1.150 103 G CA 0.204 45.311 45.100 0.012 0.000 0.776 103 G HN 0.125 nan 8.290 nan 0.000 0.542 104 L N 0.239 121.470 121.223 0.014 0.000 2.093 104 L HA -0.005 4.335 4.340 0.000 0.000 0.208 104 L C 2.664 179.541 176.870 0.012 0.000 1.085 104 L CA 2.184 57.032 54.840 0.014 0.000 0.755 104 L CB -0.629 41.441 42.059 0.017 0.000 0.904 104 L HN 0.276 nan 8.230 nan 0.000 0.435 105 Q N 0.017 119.824 119.800 0.011 0.000 2.084 105 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 105 Q C 2.054 178.058 176.000 0.007 0.000 0.978 105 Q CA 2.848 58.657 55.803 0.009 0.000 0.844 105 Q CB -0.429 28.314 28.738 0.008 0.000 0.898 105 Q HN 0.655 nan 8.270 nan 0.000 0.426 106 T N 0.226 114.784 114.554 0.007 0.000 2.788 106 T HA 0.097 4.447 4.350 0.000 0.000 0.268 106 T C 1.416 176.120 174.700 0.006 0.000 1.044 106 T CA 1.894 63.998 62.100 0.006 0.000 1.139 106 T CB -1.318 nan 68.868 nan 0.000 0.867 106 T HN 0.354 nan 8.240 nan 0.000 0.454 107 V N 0.955 120.874 119.914 0.007 0.000 4.184 107 V HA 0.294 4.414 4.120 0.000 0.000 0.282 107 V C 2.707 178.804 176.094 0.006 0.000 0.867 107 V CA 2.935 65.240 62.300 0.007 0.000 0.934 107 V CB -0.929 nan 31.823 nan 0.000 1.139 107 V HN 0.664 nan 8.190 nan 0.000 0.428 108 V N -0.970 118.948 119.914 0.007 0.000 2.575 108 V HA 0.521 4.641 4.120 0.000 0.000 0.242 108 V C 1.590 177.687 176.094 0.005 0.000 1.045 108 V CA 1.868 64.172 62.300 0.006 0.000 1.065 108 V CB -0.800 nan 31.823 nan 0.000 0.717 108 V HN 1.886 nan 8.190 nan 0.000 0.467 109 V N 0.813 120.730 119.914 0.005 0.000 2.740 109 V HA 0.547 4.667 4.120 0.000 0.000 0.303 109 V C 0.699 176.796 176.094 0.004 0.000 1.054 109 V CA 0.941 63.244 62.300 0.004 0.000 1.106 109 V CB -0.861 nan 31.823 nan 0.000 0.957 109 V HN 1.982 nan 8.190 nan 0.000 0.486 110 E N 0.000 120.202 120.200 0.003 0.000 2.725 110 E HA 0.000 4.350 4.350 0.000 0.000 0.291 110 E CA 0.000 56.402 56.400 0.003 0.000 0.976 110 E CB 0.000 nan 29.700 nan 0.000 0.812 110 E HN 0.000 nan 8.360 nan 0.000 0.440