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 1gqm_1_L DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHY 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.672 174.700 -0.047 0.000 1.109 1 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 K N -0.155 120.214 120.400 -0.051 0.000 2.009 2 K HA 0.107 4.427 4.320 -0.000 0.000 0.210 2 K C 2.154 178.680 176.600 -0.123 0.000 1.049 2 K CA 1.623 57.833 56.287 -0.129 0.000 0.929 2 K CB -0.451 32.027 32.500 -0.037 0.000 0.714 2 K HN 0.474 nan 8.250 nan 0.000 0.440 3 L N 1.464 122.706 121.223 0.030 0.000 2.042 3 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 3 L C 2.078 178.991 176.870 0.071 0.000 1.076 3 L CA 1.691 56.596 54.840 0.107 0.000 0.749 3 L CB -0.297 41.813 42.059 0.086 0.000 0.893 3 L HN 0.357 nan 8.230 nan 0.000 0.432 4 E N -0.576 119.640 120.200 0.025 0.000 2.204 4 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 4 E C 1.793 178.403 176.600 0.017 0.000 0.989 4 E CA 0.945 57.362 56.400 0.029 0.000 0.824 4 E CB -0.090 29.622 29.700 0.019 0.000 0.756 4 E HN 0.662 nan 8.360 nan 0.000 0.477 5 E N 0.614 120.786 120.200 -0.047 0.000 2.072 5 E HA -0.144 4.206 4.350 -0.000 0.000 0.190 5 E C 2.077 178.661 176.600 -0.027 0.000 0.982 5 E CA 0.730 57.083 56.400 -0.079 0.000 0.803 5 E CB -0.149 29.420 29.700 -0.218 0.000 0.755 5 E HN 0.394 nan 8.360 nan 0.000 0.453 6 H N 0.955 120.051 119.070 0.043 0.000 2.353 6 H HA -0.065 4.491 4.556 -0.000 0.000 0.300 6 H C 2.404 177.769 175.328 0.061 0.000 1.090 6 H CA 0.907 56.985 56.048 0.049 0.000 1.327 6 H CB -0.295 29.491 29.762 0.040 0.000 1.383 6 H HN 0.109 nan 8.280 nan 0.000 0.508 7 L N 0.478 121.809 121.223 0.179 0.000 1.970 7 L HA -0.178 4.161 4.340 -0.000 0.000 0.212 7 L C 2.637 179.588 176.870 0.136 0.000 1.071 7 L CA 1.456 56.380 54.840 0.141 0.000 0.751 7 L CB -0.459 41.666 42.059 0.111 0.000 0.889 7 L HN 0.238 nan 8.230 nan 0.000 0.432 8 E N -0.062 120.198 120.200 0.101 0.000 2.130 8 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 8 E C 2.114 178.777 176.600 0.104 0.000 0.998 8 E CA 1.120 57.571 56.400 0.085 0.000 0.806 8 E CB -0.210 29.523 29.700 0.055 0.000 0.738 8 E HN 0.543 nan 8.360 nan 0.000 0.459 9 G N 1.290 110.161 108.800 0.119 0.000 2.514 9 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.217 9 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.217 9 G C 1.548 176.548 174.900 0.168 0.000 1.198 9 G CA 1.165 46.347 45.100 0.137 0.000 0.780 9 G HN 0.238 nan 8.290 nan 0.000 0.565 10 I N 0.204 120.889 120.570 0.192 0.000 2.194 10 I HA -0.205 3.964 4.170 -0.000 0.000 0.246 10 I C 2.818 179.122 176.117 0.312 0.000 1.093 10 I CA 0.707 62.157 61.300 0.251 0.000 1.355 10 I CB -0.251 37.880 38.000 0.219 0.000 1.046 10 I HN 0.060 nan 8.210 nan 0.000 0.413 11 V N 1.030 121.082 119.914 0.230 0.000 2.427 11 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 11 V C 2.146 178.246 176.094 0.010 0.000 1.051 11 V CA 1.865 64.228 62.300 0.105 0.000 1.048 11 V CB -0.757 31.050 31.823 -0.026 0.000 0.666 11 V HN 0.461 nan 8.190 nan 0.000 0.456 12 N N 0.167 118.917 118.700 0.082 0.000 2.120 12 N HA -0.076 4.663 4.740 -0.000 0.000 0.188 12 N C 1.776 177.358 175.510 0.120 0.000 1.024 12 N CA 1.488 54.593 53.050 0.090 0.000 0.852 12 N CB -0.299 38.242 38.487 0.090 0.000 1.003 12 N HN 0.407 nan 8.380 nan 0.000 0.424 13 I N 0.325 121.007 120.570 0.186 0.000 2.361 13 I HA -0.243 3.926 4.170 -0.000 0.000 0.251 13 I C 2.067 178.378 176.117 0.324 0.000 1.133 13 I CA 0.619 62.079 61.300 0.268 0.000 1.413 13 I CB -0.183 37.998 38.000 0.302 0.000 1.073 13 I HN -0.022 nan 8.210 nan 0.000 0.424 14 F N 1.967 121.939 119.950 0.036 0.000 2.069 14 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 14 F C 2.453 178.226 175.800 -0.046 0.000 1.113 14 F CA 1.933 59.820 58.000 -0.189 0.000 1.214 14 F CB -0.996 37.800 39.000 -0.341 0.000 0.978 14 F HN 0.151 nan 8.300 nan 0.000 0.474 15 H N -0.958 118.000 119.070 -0.187 0.000 2.491 15 H HA -0.126 4.429 4.556 -0.000 0.000 0.290 15 H C 2.165 177.401 175.328 -0.153 0.000 1.050 15 H CA 0.806 56.676 56.048 -0.296 0.000 1.309 15 H CB -0.160 29.490 29.762 -0.187 0.000 1.392 15 H HN 0.485 nan 8.280 nan 0.000 0.554 16 Q N 0.578 120.408 119.800 0.049 0.000 2.135 16 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 16 Q C 0.930 176.824 176.000 -0.177 0.000 0.981 16 Q CA 1.711 57.475 55.803 -0.066 0.000 0.856 16 Q CB -0.012 28.685 28.738 -0.067 0.000 0.902 16 Q HN 0.596 nan 8.270 nan 0.000 0.425 17 Y N -0.470 119.799 120.300 -0.053 0.000 2.503 17 Y HA 0.115 4.665 4.550 -0.000 0.000 0.277 17 Y C 2.650 178.502 175.900 -0.080 0.000 1.102 17 Y CA 0.613 58.686 58.100 -0.044 0.000 1.261 17 Y CB 0.338 38.794 38.460 -0.007 0.000 1.096 17 Y HN 0.319 nan 8.280 nan 0.000 0.546 18 S N -1.123 114.549 115.700 -0.045 0.000 2.453 18 S HA -0.094 4.376 4.470 -0.000 0.000 0.231 18 S C 1.753 176.349 174.600 -0.008 0.000 1.005 18 S CA 0.990 59.110 58.200 -0.134 0.000 0.949 18 S CB -0.516 62.385 63.200 -0.499 0.000 0.774 18 S HN 0.219 nan 8.310 nan 0.000 0.510 19 V N 1.651 121.554 119.914 -0.018 0.000 3.650 19 V HA 0.234 4.353 4.120 -0.000 0.000 0.271 19 V C 2.179 178.287 176.094 0.023 0.000 1.281 19 V CA 0.075 62.388 62.300 0.023 0.000 1.120 19 V CB -0.577 31.160 31.823 -0.144 0.000 0.856 19 V HN 0.425 nan 8.190 nan 0.000 0.443 20 R N 0.983 121.488 120.500 0.008 0.000 2.117 20 R HA -0.042 4.298 4.340 -0.000 0.000 0.243 20 R C 0.272 176.595 176.300 0.039 0.000 1.143 20 R CA 1.035 57.138 56.100 0.004 0.000 0.968 20 R CB -0.077 30.227 30.300 0.006 0.000 0.863 20 R HN 0.429 nan 8.270 nan 0.000 0.444 21 K N -1.435 119.010 120.400 0.075 0.000 2.555 21 K HA 0.362 4.682 4.320 -0.000 0.000 0.279 21 K C 0.062 176.717 176.600 0.091 0.000 0.986 21 K CA -0.099 56.233 56.287 0.076 0.000 0.880 21 K CB 2.193 34.721 32.500 0.047 0.000 1.474 21 K HN 0.147 nan 8.250 nan 0.000 0.433 22 G N 0.882 109.712 108.800 0.049 0.000 2.581 22 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.291 22 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.291 22 G C -0.389 174.455 174.900 -0.094 0.000 1.277 22 G CA 0.169 45.259 45.100 -0.016 0.000 0.959 22 G HN 0.772 nan 8.290 nan 0.000 0.554 23 H N 0.116 119.116 119.070 -0.117 0.000 3.001 23 H HA 0.263 4.819 4.556 -0.000 0.000 0.334 23 H C 1.417 176.695 175.328 -0.084 0.000 1.034 23 H CA 0.626 56.523 56.048 -0.252 0.000 1.420 23 H CB 0.194 29.868 29.762 -0.147 0.000 1.405 23 H HN 0.356 nan 8.280 nan 0.000 0.593 24 F N 1.154 121.143 119.950 0.065 0.000 2.113 24 F HA -0.147 4.379 4.527 -0.000 0.000 0.297 24 F C 2.010 177.767 175.800 -0.071 0.000 1.103 24 F CA 1.243 59.221 58.000 -0.037 0.000 1.248 24 F CB -0.964 37.989 39.000 -0.079 0.000 0.999 24 F HN 0.669 nan 8.300 nan 0.000 0.475 25 D N -0.639 119.841 120.400 0.134 0.000 2.357 25 D HA -0.091 4.549 4.640 -0.000 0.000 0.216 25 D C 0.805 177.208 176.300 0.171 0.000 0.973 25 D CA 1.335 55.407 54.000 0.119 0.000 0.912 25 D CB -0.602 40.262 40.800 0.106 0.000 0.900 25 D HN 0.341 nan 8.370 nan 0.000 0.501 26 T N -2.218 112.413 114.554 0.128 0.000 2.952 26 T HA 0.459 4.809 4.350 -0.000 0.000 0.305 26 T C -0.970 173.828 174.700 0.164 0.000 1.064 26 T CA -1.088 61.131 62.100 0.197 0.000 1.008 26 T CB 1.354 70.316 68.868 0.157 0.000 1.078 26 T HN 0.029 nan 8.240 nan 0.000 0.459 27 L N 4.035 125.403 121.223 0.241 0.000 2.275 27 L HA 0.502 4.842 4.340 -0.000 0.000 0.288 27 L C 0.972 177.982 176.870 0.233 0.000 1.046 27 L CA -0.815 54.157 54.840 0.220 0.000 0.805 27 L CB 1.690 43.924 42.059 0.292 0.000 1.193 27 L HN 1.023 nan 8.230 nan 0.000 0.426 28 S N 2.142 117.937 115.700 0.158 0.000 2.601 28 S HA 0.152 4.622 4.470 -0.000 0.000 0.271 28 S C 0.918 175.519 174.600 0.002 0.000 1.305 28 S CA -0.718 57.547 58.200 0.109 0.000 1.022 28 S CB 1.914 65.146 63.200 0.053 0.000 0.940 28 S HN 0.706 nan 8.310 nan 0.000 0.525 29 K N 1.978 122.212 120.400 -0.276 0.000 2.077 29 K HA -0.171 4.148 4.320 -0.000 0.000 0.213 29 K C 2.070 178.478 176.600 -0.320 0.000 1.051 29 K CA 2.045 57.846 56.287 -0.809 0.000 0.929 29 K CB -1.254 30.575 32.500 -1.117 0.000 0.715 29 K HN 0.836 nan 8.250 nan 0.000 0.451 30 G N 0.504 109.200 108.800 -0.173 0.000 2.459 30 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.217 30 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.217 30 G C 1.162 176.058 174.900 -0.008 0.000 1.183 30 G CA 1.139 46.195 45.100 -0.074 0.000 0.776 30 G HN 0.495 nan 8.290 nan 0.000 0.552 31 E N -0.220 119.998 120.200 0.030 0.000 2.049 31 E HA -0.174 4.176 4.350 -0.000 0.000 0.198 31 E C 2.430 179.076 176.600 0.076 0.000 1.007 31 E CA 1.100 57.560 56.400 0.100 0.000 0.809 31 E CB -0.259 29.513 29.700 0.120 0.000 0.749 31 E HN 0.337 nan 8.360 nan 0.000 0.450 32 L N 1.677 122.934 121.223 0.056 0.000 2.046 32 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 32 L C 2.322 179.192 176.870 -0.001 0.000 1.077 32 L CA 1.789 56.662 54.840 0.054 0.000 0.747 32 L CB -0.252 41.908 42.059 0.170 0.000 0.896 32 L HN -0.045 nan 8.230 nan 0.000 0.432 33 K N -0.875 119.515 120.400 -0.017 0.000 2.063 33 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 33 K C 2.131 178.729 176.600 -0.003 0.000 1.048 33 K CA 1.920 58.198 56.287 -0.015 0.000 0.928 33 K CB -0.195 32.282 32.500 -0.038 0.000 0.713 33 K HN 0.490 nan 8.250 nan 0.000 0.442 34 Q N 0.190 120.009 119.800 0.032 0.000 2.364 34 Q HA -0.119 4.221 4.340 -0.000 0.000 0.209 34 Q C 1.937 177.917 176.000 -0.034 0.000 0.977 34 Q CA 0.971 56.844 55.803 0.116 0.000 0.885 34 Q CB 0.136 29.017 28.738 0.239 0.000 0.941 34 Q HN 0.419 nan 8.270 nan 0.000 0.464 35 L N -1.097 119.862 121.223 -0.439 0.000 2.435 35 L HA 0.027 4.367 4.340 -0.000 0.000 0.195 35 L C 1.829 178.509 176.870 -0.318 0.000 1.072 35 L CA 0.248 54.537 54.840 -0.918 0.000 0.833 35 L CB 0.049 41.655 42.059 -0.754 0.000 1.081 35 L HN 0.169 nan 8.230 nan 0.000 0.485 36 L N 0.038 121.180 121.223 -0.134 0.000 1.961 36 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 36 L C 2.771 179.628 176.870 -0.021 0.000 1.072 36 L CA 2.275 57.093 54.840 -0.037 0.000 0.749 36 L CB -0.814 41.249 42.059 0.007 0.000 0.889 36 L HN 0.486 nan 8.230 nan 0.000 0.432 37 T N -2.358 112.189 114.554 -0.012 0.000 2.720 37 T HA -0.279 4.070 4.350 -0.000 0.000 0.268 37 T C 1.856 176.570 174.700 0.023 0.000 1.037 37 T CA 1.623 63.730 62.100 0.011 0.000 1.144 37 T CB -0.192 68.689 68.868 0.022 0.000 0.864 37 T HN 0.125 nan 8.240 nan 0.000 0.444 38 K N 0.699 121.114 120.400 0.025 0.000 1.965 38 K HA -0.050 4.270 4.320 -0.000 0.000 0.214 38 K C 2.512 179.151 176.600 0.065 0.000 1.046 38 K CA 1.755 58.097 56.287 0.093 0.000 0.944 38 K CB 0.046 32.705 32.500 0.265 0.000 0.726 38 K HN 0.342 nan 8.250 nan 0.000 0.441 39 E N -0.465 119.752 120.200 0.028 0.000 2.476 39 E HA 0.008 4.358 4.350 -0.000 0.000 0.199 39 E C 0.515 177.140 176.600 0.041 0.000 1.021 39 E CA 0.216 56.652 56.400 0.060 0.000 0.907 39 E CB 0.651 30.397 29.700 0.077 0.000 0.974 39 E HN 0.132 nan 8.360 nan 0.000 0.489 40 L N 0.459 121.696 121.223 0.023 0.000 2.818 40 L HA 0.290 4.630 4.340 -0.000 0.000 0.243 40 L C 1.687 178.570 176.870 0.021 0.000 1.185 40 L CA 0.023 54.876 54.840 0.021 0.000 0.988 40 L CB -0.137 41.930 42.059 0.013 0.000 1.292 40 L HN -0.061 nan 8.230 nan 0.000 0.519 41 A N -0.034 122.802 122.820 0.026 0.000 1.986 41 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 41 A C 1.657 179.255 177.584 0.024 0.000 1.171 41 A CA 1.796 53.848 52.037 0.025 0.000 0.640 41 A CB -0.331 18.687 19.000 0.030 0.000 0.811 41 A HN 0.552 nan 8.150 nan 0.000 0.451 42 N N -1.208 117.507 118.700 0.024 0.000 2.238 42 N HA 0.068 4.808 4.740 -0.000 0.000 0.222 42 N C 0.363 175.887 175.510 0.024 0.000 1.133 42 N CA 0.830 53.894 53.050 0.023 0.000 0.854 42 N CB 0.694 39.195 38.487 0.022 0.000 1.041 42 N HN 0.510 nan 8.380 nan 0.000 0.510 43 T N -0.291 114.276 114.554 0.023 0.000 3.114 43 T HA 0.317 4.666 4.350 -0.000 0.000 0.240 43 T C 1.029 175.742 174.700 0.021 0.000 0.983 43 T CA 0.241 62.355 62.100 0.022 0.000 1.151 43 T CB 0.866 69.742 68.868 0.013 0.000 0.974 43 T HN -0.004 nan 8.240 nan 0.000 0.442 44 I N 2.478 123.056 120.570 0.014 0.000 2.437 44 I HA 0.396 4.566 4.170 -0.000 0.000 0.298 44 I C 0.033 176.160 176.117 0.017 0.000 0.984 44 I CA -1.225 60.082 61.300 0.011 0.000 1.214 44 I CB 1.402 39.404 38.000 0.003 0.000 1.365 44 I HN 0.113 nan 8.210 nan 0.000 0.469 45 K N 5.156 125.567 120.400 0.018 0.000 2.350 45 K HA 0.116 4.436 4.320 -0.000 0.000 0.279 45 K C 0.149 176.759 176.600 0.016 0.000 1.027 45 K CA 0.137 56.436 56.287 0.020 0.000 0.969 45 K CB 0.220 32.733 32.500 0.023 0.000 0.954 45 K HN 0.811 nan 8.250 nan 0.000 0.474 46 N N 1.926 120.636 118.700 0.016 0.000 2.741 46 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 46 N C 0.467 175.986 175.510 0.015 0.000 1.112 46 N CA 0.575 53.634 53.050 0.015 0.000 0.750 46 N CB -1.092 37.403 38.487 0.014 0.000 1.119 46 N HN 0.668 nan 8.380 nan 0.000 0.561 47 I N 0.940 121.519 120.570 0.016 0.000 2.761 47 I HA -0.243 3.927 4.170 -0.000 0.000 0.266 47 I C 1.706 177.833 176.117 0.017 0.000 1.239 47 I CA 1.571 62.881 61.300 0.017 0.000 1.451 47 I CB 0.038 38.048 38.000 0.016 0.000 1.096 47 I HN 0.171 nan 8.210 nan 0.000 0.465 48 K N 0.117 120.527 120.400 0.016 0.000 2.365 48 K HA -0.031 4.289 4.320 -0.000 0.000 0.199 48 K C -0.029 176.580 176.600 0.014 0.000 1.045 48 K CA 0.373 56.669 56.287 0.015 0.000 0.962 48 K CB -0.206 32.303 32.500 0.015 0.000 0.759 48 K HN 0.329 nan 8.250 nan 0.000 0.469 49 D N 2.100 122.509 120.400 0.014 0.000 2.295 49 D HA -0.025 4.615 4.640 -0.000 0.000 0.248 49 D C 1.154 177.462 176.300 0.014 0.000 1.154 49 D CA -0.058 53.950 54.000 0.014 0.000 0.857 49 D CB 1.372 42.180 40.800 0.014 0.000 1.117 49 D HN -0.048 nan 8.370 nan 0.000 0.468 50 K N 2.623 123.030 120.400 0.012 0.000 2.071 50 K HA -0.315 4.005 4.320 -0.000 0.000 0.217 50 K C 1.493 178.103 176.600 0.017 0.000 1.054 50 K CA 1.916 58.210 56.287 0.010 0.000 0.937 50 K CB -1.231 31.274 32.500 0.008 0.000 0.719 50 K HN 0.337 nan 8.250 nan 0.000 0.454 51 A N 1.355 124.186 122.820 0.018 0.000 1.908 51 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 51 A C 2.635 180.236 177.584 0.028 0.000 1.181 51 A CA 1.887 53.937 52.037 0.023 0.000 0.627 51 A CB -0.758 18.253 19.000 0.018 0.000 0.818 51 A HN 0.175 nan 8.150 nan 0.000 0.445 52 V N 0.129 120.058 119.914 0.025 0.000 2.307 52 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 52 V C 2.408 178.526 176.094 0.041 0.000 1.045 52 V CA 2.095 64.411 62.300 0.027 0.000 1.024 52 V CB -0.491 31.344 31.823 0.021 0.000 0.651 52 V HN 0.606 nan 8.190 nan 0.000 0.449 53 I N -0.052 120.542 120.570 0.040 0.000 2.208 53 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 53 I C 2.211 178.386 176.117 0.097 0.000 1.097 53 I CA 2.091 63.423 61.300 0.055 0.000 1.363 53 I CB -0.449 37.567 38.000 0.027 0.000 1.051 53 I HN 0.344 nan 8.210 nan 0.000 0.413 54 D N 0.515 120.965 120.400 0.084 0.000 2.097 54 D HA -0.220 4.419 4.640 -0.000 0.000 0.197 54 D C 2.113 178.505 176.300 0.153 0.000 0.984 54 D CA 1.178 55.259 54.000 0.135 0.000 0.826 54 D CB -0.005 40.849 40.800 0.090 0.000 0.973 54 D HN 0.312 nan 8.370 nan 0.000 0.460 55 E N 0.045 120.298 120.200 0.088 0.000 2.065 55 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 55 E C 2.141 178.776 176.600 0.060 0.000 1.016 55 E CA 1.361 57.797 56.400 0.059 0.000 0.818 55 E CB -0.245 29.475 29.700 0.034 0.000 0.749 55 E HN 0.358 nan 8.360 nan 0.000 0.453 56 I N 0.141 120.754 120.570 0.072 0.000 2.286 56 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 56 I C 2.285 178.460 176.117 0.096 0.000 1.115 56 I CA 0.830 62.168 61.300 0.062 0.000 1.392 56 I CB -0.318 37.718 38.000 0.060 0.000 1.065 56 I HN 0.213 nan 8.210 nan 0.000 0.418 57 F N 1.889 121.848 119.950 0.015 0.000 2.069 57 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 57 F C 2.640 178.451 175.800 0.019 0.000 1.113 57 F CA 1.712 59.726 58.000 0.025 0.000 1.214 57 F CB -0.384 38.633 39.000 0.028 0.000 0.978 57 F HN 0.029 nan 8.300 nan 0.000 0.474 58 Q N 0.260 120.033 119.800 -0.045 0.000 2.234 58 Q HA -0.098 4.242 4.340 -0.000 0.000 0.206 58 Q C 2.447 178.355 176.000 -0.154 0.000 0.980 58 Q CA 1.373 57.094 55.803 -0.137 0.000 0.869 58 Q CB -1.268 27.474 28.738 0.008 0.000 0.912 58 Q HN 0.598 nan 8.270 nan 0.000 0.436 59 G N -0.095 108.643 108.800 -0.104 0.000 2.494 59 G HA2 -0.040 3.919 3.960 -0.000 0.000 0.216 59 G HA3 -0.040 3.919 3.960 -0.000 0.000 0.216 59 G C 1.506 176.335 174.900 -0.119 0.000 1.140 59 G CA -0.026 45.019 45.100 -0.091 0.000 0.801 59 G HN 0.224 nan 8.290 nan 0.000 0.536 60 L N 0.209 121.340 121.223 -0.153 0.000 2.095 60 L HA 0.096 4.436 4.340 -0.000 0.000 0.204 60 L C 1.192 177.948 176.870 -0.189 0.000 1.080 60 L CA 0.484 55.236 54.840 -0.146 0.000 0.759 60 L CB -0.110 41.890 42.059 -0.099 0.000 0.914 60 L HN 0.082 nan 8.230 nan 0.000 0.439 61 D N 0.758 120.965 120.400 -0.321 0.000 2.671 61 D HA 0.132 4.772 4.640 -0.000 0.000 0.228 61 D C 1.281 177.480 176.300 -0.169 0.000 1.102 61 D CA 0.337 54.166 54.000 -0.285 0.000 1.044 61 D CB 0.782 41.301 40.800 -0.468 0.000 1.113 61 D HN 0.181 nan 8.370 nan 0.000 0.480 62 A N 3.242 125.992 122.820 -0.117 0.000 1.917 62 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 62 A C 1.757 179.304 177.584 -0.062 0.000 1.182 62 A CA 1.584 53.571 52.037 -0.082 0.000 0.633 62 A CB -0.466 18.493 19.000 -0.068 0.000 0.819 62 A HN 0.620 nan 8.150 nan 0.000 0.448 63 N N -1.170 117.498 118.700 -0.053 0.000 2.313 63 N HA 0.050 4.790 4.740 -0.000 0.000 0.207 63 N C -0.213 175.279 175.510 -0.030 0.000 1.141 63 N CA 0.338 53.367 53.050 -0.035 0.000 0.830 63 N CB -0.040 38.434 38.487 -0.023 0.000 1.008 63 N HN 0.263 nan 8.380 nan 0.000 0.481 64 Q N 0.645 120.418 119.800 -0.046 0.000 2.435 64 Q HA -0.171 4.169 4.340 -0.000 0.000 0.312 64 Q C -0.603 175.395 176.000 -0.003 0.000 1.333 64 Q CA 1.364 57.149 55.803 -0.030 0.000 0.883 64 Q CB -1.912 26.816 28.738 -0.017 0.000 1.170 64 Q HN 0.878 nan 8.270 nan 0.000 0.443 65 D N -1.354 119.047 120.400 0.001 0.000 2.462 65 D HA 0.109 4.749 4.640 -0.000 0.000 0.221 65 D C 0.132 176.472 176.300 0.067 0.000 1.173 65 D CA -0.104 53.912 54.000 0.028 0.000 0.831 65 D CB 0.474 41.284 40.800 0.017 0.000 1.001 65 D HN 0.121 nan 8.370 nan 0.000 0.499 66 E N -0.460 119.793 120.200 0.088 0.000 3.170 66 E HA -0.177 4.173 4.350 -0.000 0.000 0.284 66 E C -0.511 176.257 176.600 0.279 0.000 0.967 66 E CA 0.804 57.334 56.400 0.216 0.000 0.919 66 E CB -1.373 28.436 29.700 0.182 0.000 1.469 66 E HN 0.570 nan 8.360 nan 0.000 0.444 67 Q N -0.534 119.366 119.800 0.167 0.000 2.397 67 Q HA 0.578 4.918 4.340 -0.000 0.000 0.275 67 Q C -0.205 175.872 176.000 0.128 0.000 1.090 67 Q CA -0.717 55.195 55.803 0.182 0.000 0.809 67 Q CB 2.704 31.514 28.738 0.120 0.000 1.362 67 Q HN -0.035 nan 8.270 nan 0.000 0.431 68 V N 2.942 122.977 119.914 0.201 0.000 2.304 68 V HA 0.156 4.275 4.120 -0.000 0.000 0.278 68 V C -0.263 175.970 176.094 0.232 0.000 1.018 68 V CA -0.797 61.595 62.300 0.154 0.000 0.814 68 V CB 1.054 32.994 31.823 0.196 0.000 1.021 68 V HN 0.736 nan 8.190 nan 0.000 0.440 69 D N 2.714 123.223 120.400 0.182 0.000 2.447 69 D HA 0.143 4.782 4.640 -0.000 0.000 0.265 69 D C 1.043 177.484 176.300 0.236 0.000 1.250 69 D CA -0.625 53.537 54.000 0.270 0.000 1.046 69 D CB 0.673 41.581 40.800 0.180 0.000 1.095 69 D HN 0.188 nan 8.370 nan 0.000 0.555 70 F N -0.002 120.017 119.950 0.114 0.000 2.102 70 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 70 F C 2.293 178.068 175.800 -0.042 0.000 1.105 70 F CA 1.568 59.505 58.000 -0.106 0.000 1.239 70 F CB -0.317 38.713 39.000 0.049 0.000 0.991 70 F HN 0.163 nan 8.300 nan 0.000 0.474 71 Q N 0.500 120.289 119.800 -0.019 0.000 2.077 71 Q HA -0.248 4.092 4.340 -0.000 0.000 0.206 71 Q C 2.149 178.040 176.000 -0.181 0.000 0.989 71 Q CA 2.064 57.787 55.803 -0.133 0.000 0.853 71 Q CB -0.782 27.938 28.738 -0.031 0.000 0.907 71 Q HN 0.582 nan 8.270 nan 0.000 0.418 72 E N -0.150 119.993 120.200 -0.096 0.000 2.118 72 E HA -0.174 4.176 4.350 -0.000 0.000 0.195 72 E C 1.730 178.262 176.600 -0.113 0.000 0.992 72 E CA 0.750 57.097 56.400 -0.087 0.000 0.804 72 E CB -0.277 29.402 29.700 -0.034 0.000 0.741 72 E HN 0.321 nan 8.360 nan 0.000 0.458 73 F N 1.136 120.858 119.950 -0.381 0.000 2.186 73 F HA -0.173 4.353 4.527 -0.000 0.000 0.299 73 F C 2.035 177.552 175.800 -0.471 0.000 1.090 73 F CA 0.847 58.566 58.000 -0.468 0.000 1.307 73 F CB 0.065 38.583 39.000 -0.804 0.000 1.019 73 F HN -0.081 nan 8.300 nan 0.000 0.489 74 I N -0.130 120.048 120.570 -0.653 0.000 2.185 74 I HA -0.407 3.763 4.170 -0.000 0.000 0.246 74 I C 2.415 178.263 176.117 -0.448 0.000 1.088 74 I CA 1.597 62.527 61.300 -0.616 0.000 1.347 74 I CB -0.774 36.944 38.000 -0.471 0.000 1.041 74 I HN 0.092 nan 8.210 nan 0.000 0.415 75 S N 0.741 116.248 115.700 -0.322 0.000 2.387 75 S HA -0.231 4.239 4.470 -0.000 0.000 0.230 75 S C 1.911 176.355 174.600 -0.261 0.000 1.035 75 S CA 1.533 59.590 58.200 -0.239 0.000 1.014 75 S CB -0.505 62.593 63.200 -0.170 0.000 0.836 75 S HN 0.327 nan 8.310 nan 0.000 0.466 76 L N 1.855 122.881 121.223 -0.328 0.000 2.012 76 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 76 L C 2.204 178.866 176.870 -0.347 0.000 1.073 76 L CA 1.563 56.221 54.840 -0.302 0.000 0.748 76 L CB -0.700 41.174 42.059 -0.309 0.000 0.891 76 L HN 0.146 nan 8.230 nan 0.000 0.431 77 V N 0.005 119.608 119.914 -0.518 0.000 2.332 77 V HA -0.320 3.799 4.120 -0.000 0.000 0.248 77 V C 2.783 178.731 176.094 -0.244 0.000 1.055 77 V CA 1.678 63.742 62.300 -0.393 0.000 1.038 77 V CB -1.467 30.097 31.823 -0.433 0.000 0.651 77 V HN 0.616 nan 8.190 nan 0.000 0.450 78 A N -0.082 122.597 122.820 -0.235 0.000 1.902 78 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 78 A C 2.181 179.682 177.584 -0.140 0.000 1.181 78 A CA 1.911 53.847 52.037 -0.168 0.000 0.623 78 A CB -0.526 18.380 19.000 -0.157 0.000 0.818 78 A HN 0.520 nan 8.150 nan 0.000 0.443 79 I N -0.267 120.217 120.570 -0.143 0.000 2.142 79 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 79 I C 3.023 179.081 176.117 -0.098 0.000 1.078 79 I CA 1.137 62.368 61.300 -0.115 0.000 1.343 79 I CB -0.486 37.451 38.000 -0.106 0.000 1.046 79 I HN 0.362 nan 8.210 nan 0.000 0.405 80 A N 0.902 123.659 122.820 -0.106 0.000 1.865 80 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 80 A C 2.262 179.813 177.584 -0.055 0.000 1.191 80 A CA 1.635 53.627 52.037 -0.075 0.000 0.623 80 A CB -1.025 17.922 19.000 -0.087 0.000 0.826 80 A HN 0.364 nan 8.150 nan 0.000 0.444 81 L N 0.007 121.186 121.223 -0.074 0.000 2.021 81 L HA -0.236 4.104 4.340 -0.000 0.000 0.215 81 L C 2.278 179.138 176.870 -0.016 0.000 1.074 81 L CA 2.708 57.517 54.840 -0.051 0.000 0.760 81 L CB -0.928 41.082 42.059 -0.082 0.000 0.889 81 L HN 0.528 nan 8.230 nan 0.000 0.433 82 K N -1.306 119.066 120.400 -0.047 0.000 2.026 82 K HA -0.141 4.179 4.320 -0.000 0.000 0.208 82 K C 2.023 178.627 176.600 0.007 0.000 1.048 82 K CA 1.456 57.720 56.287 -0.038 0.000 0.929 82 K CB -0.262 32.182 32.500 -0.094 0.000 0.713 82 K HN 0.433 nan 8.250 nan 0.000 0.439 83 A N 0.803 123.612 122.820 -0.018 0.000 1.902 83 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 83 A C 2.315 179.959 177.584 0.102 0.000 1.181 83 A CA 1.917 53.967 52.037 0.022 0.000 0.623 83 A CB -0.918 18.083 19.000 0.002 0.000 0.818 83 A HN 0.457 nan 8.150 nan 0.000 0.443 84 A N -1.351 121.511 122.820 0.069 0.000 1.972 84 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 84 A C 2.119 179.761 177.584 0.097 0.000 1.169 84 A CA 1.752 53.828 52.037 0.065 0.000 0.635 84 A CB -0.892 18.127 19.000 0.033 0.000 0.810 84 A HN 0.782 nan 8.150 nan 0.000 0.446 85 H N -2.312 116.780 119.070 0.037 0.000 2.462 85 H HA -0.056 4.500 4.556 -0.001 0.000 0.292 85 H C 0.784 176.178 175.328 0.109 0.000 1.049 85 H CA 1.011 57.087 56.048 0.047 0.000 1.334 85 H CB -0.167 29.611 29.762 0.026 0.000 1.404 85 H HN 0.526 nan 8.280 nan 0.000 0.544 86 Y N 0.000 120.289 120.300 -0.019 0.000 2.660 86 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 86 Y CA 0.000 58.066 58.100 -0.057 0.000 1.940 86 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 86 Y HN 0.000 nan 8.280 nan 0.000 0.758