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 2qbe_1_T DATA FIRST_RESID 1 DATA SEQUENCE MIREERLLKV LRAPHVSEKA STAMEKSNTI VLKVAKDATK AEIKAAVQKL DATA SEQUENCE FEVEVEVVNT LVVKGKVKRH GQRIGRRSDW KKAYVTLKEG QNL 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N -0.193 120.377 120.570 0.001 0.000 2.628 2 I HA 0.228 4.398 4.170 -0.000 0.000 0.255 2 I C 0.457 176.573 176.117 -0.001 0.000 1.119 2 I CA 0.780 62.080 61.300 -0.000 0.000 1.448 2 I CB -0.805 37.194 38.000 -0.001 0.000 1.133 2 I HN 0.603 nan 8.210 nan 0.000 0.438 3 R N 2.270 122.770 120.500 -0.001 0.000 2.500 3 R HA 0.432 4.772 4.340 -0.000 0.000 0.299 3 R C -0.639 175.661 176.300 -0.001 0.000 1.038 3 R CA -0.568 55.531 56.100 -0.002 0.000 0.903 3 R CB 1.431 31.729 30.300 -0.004 0.000 1.177 3 R HN 0.002 nan 8.270 nan 0.000 0.455 4 E N 2.484 122.684 120.200 0.001 0.000 2.467 4 E HA -0.113 4.237 4.350 -0.000 0.000 0.264 4 E C 0.979 177.581 176.600 0.002 0.000 1.020 4 E CA 0.386 56.788 56.400 0.002 0.000 0.945 4 E CB 0.829 30.531 29.700 0.003 0.000 0.942 4 E HN 0.690 nan 8.360 nan 0.000 0.449 5 E N 3.680 123.882 120.200 0.004 0.000 2.265 5 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 5 E C 1.455 178.058 176.600 0.006 0.000 0.996 5 E CA 0.502 56.905 56.400 0.005 0.000 0.832 5 E CB 0.100 29.806 29.700 0.009 0.000 0.756 5 E HN 0.230 nan 8.360 nan 0.000 0.491 6 R N 0.617 121.121 120.500 0.006 0.000 2.113 6 R HA -0.055 4.285 4.340 -0.000 0.000 0.244 6 R C 1.109 177.413 176.300 0.005 0.000 1.142 6 R CA 0.962 57.065 56.100 0.006 0.000 0.953 6 R CB -0.454 29.849 30.300 0.005 0.000 0.860 6 R HN 0.319 nan 8.270 nan 0.000 0.438 7 L N 1.705 122.930 121.223 0.003 0.000 2.701 7 L HA 0.230 4.570 4.340 -0.000 0.000 0.237 7 L C -0.376 176.493 176.870 -0.001 0.000 1.204 7 L CA 0.202 55.043 54.840 0.002 0.000 1.109 7 L CB 0.178 42.238 42.059 0.002 0.000 1.409 7 L HN 0.149 nan 8.230 nan 0.000 0.428 8 L N 2.623 123.845 121.223 -0.001 0.000 3.431 8 L HA 0.166 4.506 4.340 -0.000 0.000 0.316 8 L C 1.246 178.110 176.870 -0.011 0.000 1.305 8 L CA -0.061 54.774 54.840 -0.009 0.000 0.995 8 L CB 0.218 42.272 42.059 -0.008 0.000 1.411 8 L HN 0.277 nan 8.230 nan 0.000 0.610 9 K N -0.421 119.977 120.400 -0.003 0.000 2.469 9 K HA 0.113 4.433 4.320 -0.000 0.000 0.201 9 K C 1.154 177.751 176.600 -0.005 0.000 1.028 9 K CA 0.128 56.416 56.287 0.002 0.000 1.170 9 K CB -0.462 32.044 32.500 0.011 0.000 0.874 9 K HN 0.120 nan 8.250 nan 0.000 0.507 10 V N 1.208 121.112 119.914 -0.016 0.000 2.250 10 V HA -0.240 3.880 4.120 -0.000 0.000 0.253 10 V C 1.266 177.350 176.094 -0.017 0.000 1.065 10 V CA 1.295 63.585 62.300 -0.016 0.000 1.039 10 V CB -0.671 31.135 31.823 -0.028 0.000 0.647 10 V HN 0.352 nan 8.190 nan 0.000 0.446 11 L N 1.545 122.739 121.223 -0.049 0.000 2.638 11 L HA 0.090 4.430 4.340 -0.000 0.000 0.273 11 L C 1.491 178.365 176.870 0.007 0.000 1.147 11 L CA 0.966 55.777 54.840 -0.049 0.000 0.941 11 L CB -0.876 41.093 42.059 -0.150 0.000 1.251 11 L HN 0.344 nan 8.230 nan 0.000 0.479 12 R N 2.191 122.706 120.500 0.024 0.000 2.237 12 R HA 0.419 4.759 4.340 -0.000 0.000 0.195 12 R C 0.157 176.474 176.300 0.028 0.000 0.956 12 R CA 0.572 56.687 56.100 0.026 0.000 1.029 12 R CB 0.753 31.066 30.300 0.021 0.000 0.972 12 R HN 0.752 nan 8.270 nan 0.000 0.493 13 A N 1.311 124.157 122.820 0.044 0.000 2.585 13 A HA 0.295 4.614 4.320 -0.000 0.000 0.299 13 A C -2.840 174.793 177.584 0.081 0.000 1.047 13 A CA -1.115 50.950 52.037 0.046 0.000 0.723 13 A CB 1.385 20.380 19.000 -0.008 0.000 1.275 13 A HN -0.144 nan 8.150 nan 0.000 0.408 14 P HA 0.163 nan 4.420 nan 0.000 0.274 14 P C 0.229 177.583 177.300 0.089 0.000 1.470 14 P CA 0.328 63.492 63.100 0.106 0.000 1.001 14 P CB 0.477 32.233 31.700 0.094 0.000 1.332 15 H N 4.472 123.547 119.070 0.009 0.000 2.387 15 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 15 H C 0.558 175.880 175.328 -0.009 0.000 1.090 15 H CA 0.759 56.805 56.048 -0.003 0.000 1.332 15 H CB -0.827 28.972 29.762 0.062 0.000 1.386 15 H HN 0.032 nan 8.280 nan 0.000 0.516 16 V N 1.668 121.529 119.914 -0.088 0.000 5.782 16 V HA -0.258 3.862 4.120 -0.000 0.000 0.131 16 V C -0.006 175.930 176.094 -0.263 0.000 0.762 16 V CA 1.444 63.656 62.300 -0.147 0.000 0.505 16 V CB -1.731 30.051 31.823 -0.068 0.000 0.300 16 V HN 0.477 nan 8.190 nan 0.000 0.352 17 S N 1.829 117.285 115.700 -0.407 0.000 2.536 17 S HA 0.652 5.122 4.470 -0.000 0.000 0.271 17 S C -0.488 173.998 174.600 -0.190 0.000 1.134 17 S CA -0.500 57.490 58.200 -0.349 0.000 0.897 17 S CB 2.178 65.057 63.200 -0.534 0.000 1.094 17 S HN 1.025 nan 8.310 nan 0.000 0.473 18 E N 1.225 121.367 120.200 -0.096 0.000 8.710 18 E HA -0.189 4.161 4.350 -0.000 0.000 0.468 18 E C -0.639 175.953 176.600 -0.013 0.000 1.162 18 E CA 0.393 56.774 56.400 -0.031 0.000 2.026 18 E CB -0.095 29.610 29.700 0.008 0.000 1.008 18 E HN 0.630 nan 8.360 nan 0.000 0.263 19 K N 1.319 121.721 120.400 0.005 0.000 3.414 19 K HA 0.211 4.531 4.320 -0.000 0.000 0.297 19 K C 0.375 176.992 176.600 0.028 0.000 0.885 19 K CA 0.878 57.172 56.287 0.012 0.000 1.051 19 K CB -0.774 31.735 32.500 0.014 0.000 1.158 19 K HN 0.442 nan 8.250 nan 0.000 0.365 20 A N -0.713 122.126 122.820 0.032 0.000 1.730 20 A HA -0.024 4.296 4.320 -0.000 0.000 0.160 20 A C 1.664 179.281 177.584 0.054 0.000 1.746 20 A CA 0.399 52.474 52.037 0.064 0.000 1.283 20 A CB -0.517 18.543 19.000 0.099 0.000 0.995 20 A HN 0.404 nan 8.150 nan 0.000 0.764 21 S N 0.696 116.410 115.700 0.024 0.000 2.359 21 S HA -0.240 4.230 4.470 -0.000 0.000 0.223 21 S C 2.124 176.699 174.600 -0.043 0.000 1.039 21 S CA 2.896 61.065 58.200 -0.052 0.000 1.042 21 S CB -1.490 61.654 63.200 -0.093 0.000 0.915 21 S HN 1.205 nan 8.310 nan 0.000 0.439 22 T N 0.457 114.987 114.554 -0.041 0.000 2.812 22 T HA 0.204 4.554 4.350 -0.000 0.000 0.264 22 T C 2.020 176.716 174.700 -0.007 0.000 1.042 22 T CA 1.343 63.425 62.100 -0.030 0.000 1.140 22 T CB -0.986 67.858 68.868 -0.039 0.000 0.870 22 T HN 0.626 nan 8.240 nan 0.000 0.445 23 A N 0.804 123.626 122.820 0.003 0.000 2.076 23 A HA 0.175 4.495 4.320 -0.000 0.000 0.220 23 A C 2.443 180.042 177.584 0.025 0.000 1.160 23 A CA 1.492 53.538 52.037 0.015 0.000 0.653 23 A CB -0.696 18.317 19.000 0.021 0.000 0.801 23 A HN 0.595 nan 8.150 nan 0.000 0.455 24 M N -2.002 117.618 119.600 0.033 0.000 2.534 24 M HA 0.035 4.515 4.480 -0.000 0.000 0.263 24 M C 1.986 178.307 176.300 0.036 0.000 1.152 24 M CA 0.851 56.181 55.300 0.050 0.000 1.145 24 M CB 0.102 32.757 32.600 0.092 0.000 1.333 24 M HN 0.673 nan 8.290 nan 0.000 0.477 25 E N 0.515 120.724 120.200 0.015 0.000 2.072 25 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 25 E C 1.605 178.212 176.600 0.011 0.000 0.982 25 E CA 0.909 57.314 56.400 0.007 0.000 0.803 25 E CB 0.317 30.011 29.700 -0.011 0.000 0.755 25 E HN 0.129 nan 8.360 nan 0.000 0.453 26 K N 0.362 120.767 120.400 0.008 0.000 2.281 26 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 26 K C 2.127 178.735 176.600 0.013 0.000 1.046 26 K CA 1.071 57.362 56.287 0.008 0.000 0.938 26 K CB -0.201 32.302 32.500 0.005 0.000 0.737 26 K HN 0.069 nan 8.250 nan 0.000 0.458 27 S N 0.641 116.353 115.700 0.019 0.000 2.441 27 S HA -0.024 4.446 4.470 -0.000 0.000 0.224 27 S C 0.359 174.975 174.600 0.027 0.000 1.043 27 S CA 0.471 58.685 58.200 0.023 0.000 0.948 27 S CB 0.021 63.238 63.200 0.029 0.000 0.810 27 S HN 0.518 nan 8.310 nan 0.000 0.504 28 N N -0.451 118.268 118.700 0.031 0.000 4.001 28 N HA 0.110 4.850 4.740 -0.000 0.000 0.234 28 N C -0.811 174.724 175.510 0.043 0.000 1.314 28 N CA 0.199 53.270 53.050 0.035 0.000 0.781 28 N CB -0.224 38.286 38.487 0.039 0.000 1.509 28 N HN 0.621 nan 8.380 nan 0.000 0.421 29 T N -1.749 112.834 114.554 0.047 0.000 0.541 29 T HA -0.163 4.187 4.350 -0.000 0.000 0.774 29 T C -0.604 174.111 174.700 0.025 0.000 0.992 29 T CA 0.287 62.419 62.100 0.053 0.000 4.077 29 T CB -1.060 67.862 68.868 0.091 0.000 2.303 29 T HN 1.403 nan 8.240 nan 0.000 0.398 30 I N 2.684 123.264 120.570 0.016 0.000 2.571 30 I HA 0.673 4.843 4.170 -0.000 0.000 0.289 30 I C 0.085 176.173 176.117 -0.050 0.000 1.115 30 I CA -0.967 60.329 61.300 -0.006 0.000 1.045 30 I CB 1.675 39.707 38.000 0.054 0.000 1.238 30 I HN 1.089 nan 8.210 nan 0.000 0.424 31 V N 6.652 126.489 119.914 -0.129 0.000 2.743 31 V HA 0.851 4.971 4.120 -0.000 0.000 0.301 31 V C -0.772 175.343 176.094 0.035 0.000 1.057 31 V CA -0.334 61.867 62.300 -0.164 0.000 1.006 31 V CB 1.489 33.085 31.823 -0.378 0.000 1.024 31 V HN 0.826 nan 8.190 nan 0.000 0.473 32 L N 0.010 121.289 121.223 0.093 0.000 2.735 32 L HA 0.502 4.842 4.340 -0.000 0.000 0.258 32 L C -0.617 176.349 176.870 0.159 0.000 0.920 32 L CA -1.041 53.887 54.840 0.147 0.000 0.958 32 L CB 1.596 43.720 42.059 0.107 0.000 1.499 32 L HN 0.865 nan 8.230 nan 0.000 0.441 33 K N 2.317 122.822 120.400 0.174 0.000 2.491 33 K HA 0.320 4.640 4.320 -0.000 0.000 0.279 33 K C -0.250 176.430 176.600 0.133 0.000 1.026 33 K CA 0.271 56.680 56.287 0.204 0.000 1.070 33 K CB 0.624 33.135 32.500 0.018 0.000 0.887 33 K HN 0.731 nan 8.250 nan 0.000 0.481 34 V N 2.673 122.677 119.914 0.149 0.000 2.320 34 V HA 0.507 4.627 4.120 -0.000 0.000 0.257 34 V C 0.529 176.670 176.094 0.077 0.000 0.996 34 V CA -0.142 62.206 62.300 0.080 0.000 0.928 34 V CB -0.483 31.370 31.823 0.049 0.000 1.169 34 V HN 1.108 nan 8.190 nan 0.000 0.475 35 A N 2.166 125.033 122.820 0.077 0.000 5.236 35 A HA -0.290 4.030 4.320 -0.000 0.000 0.326 35 A C 1.575 179.213 177.584 0.089 0.000 1.825 35 A CA 2.203 54.280 52.037 0.068 0.000 0.710 35 A CB -1.603 17.421 19.000 0.039 0.000 1.383 35 A HN 0.928 nan 8.150 nan 0.000 0.386 36 K N -2.901 117.534 120.400 0.059 0.000 2.503 36 K HA 0.040 4.360 4.320 -0.000 0.000 0.153 36 K C 1.024 177.639 176.600 0.026 0.000 1.954 36 K CA 0.981 57.298 56.287 0.050 0.000 1.268 36 K CB -0.424 32.108 32.500 0.054 0.000 2.075 36 K HN 0.532 nan 8.250 nan 0.000 0.552 37 D N 1.642 122.055 120.400 0.022 0.000 2.084 37 D HA 0.072 4.712 4.640 -0.000 0.000 0.199 37 D C 1.326 177.631 176.300 0.008 0.000 0.981 37 D CA 1.583 55.590 54.000 0.012 0.000 0.841 37 D CB -0.318 40.488 40.800 0.010 0.000 0.997 37 D HN 0.373 nan 8.370 nan 0.000 0.454 38 A N -0.606 122.219 122.820 0.009 0.000 5.868 38 A HA -0.278 4.042 4.320 -0.000 0.000 0.338 38 A C 1.234 178.818 177.584 -0.001 0.000 1.815 38 A CA 2.902 54.941 52.037 0.004 0.000 0.862 38 A CB -1.347 17.657 19.000 0.008 0.000 1.325 38 A HN 0.507 nan 8.150 nan 0.000 0.427 39 T N -2.493 112.059 114.554 -0.003 0.000 5.064 39 T HA 0.144 4.494 4.350 -0.000 0.000 0.311 39 T C 0.553 175.249 174.700 -0.006 0.000 0.969 39 T CA 1.375 63.472 62.100 -0.005 0.000 0.490 39 T CB -0.937 67.927 68.868 -0.006 0.000 0.752 39 T HN 1.826 nan 8.240 nan 0.000 0.497 40 K N -0.336 120.061 120.400 -0.005 0.000 3.577 40 K HA -0.314 4.006 4.320 -0.000 0.000 0.300 40 K C 1.088 177.684 176.600 -0.006 0.000 1.235 40 K CA 1.750 58.035 56.287 -0.003 0.000 1.028 40 K CB -1.562 30.936 32.500 -0.003 0.000 1.306 40 K HN 0.568 nan 8.250 nan 0.000 0.432 41 A N 0.510 123.326 122.820 -0.008 0.000 2.085 41 A HA 0.009 4.329 4.320 -0.000 0.000 0.208 41 A C 1.575 179.152 177.584 -0.012 0.000 1.191 41 A CA 0.796 52.829 52.037 -0.008 0.000 0.799 41 A CB -0.032 18.964 19.000 -0.006 0.000 0.877 41 A HN 0.623 nan 8.150 nan 0.000 0.473 42 E N -0.470 119.721 120.200 -0.014 0.000 2.389 42 E HA 0.144 4.494 4.350 -0.000 0.000 0.199 42 E C 1.652 178.233 176.600 -0.032 0.000 0.978 42 E CA 0.188 56.576 56.400 -0.019 0.000 0.912 42 E CB -0.192 29.500 29.700 -0.015 0.000 0.907 42 E HN 0.485 nan 8.360 nan 0.000 0.494 43 I N 1.300 121.852 120.570 -0.030 0.000 2.546 43 I HA -0.178 3.992 4.170 -0.000 0.000 0.255 43 I C 2.440 178.522 176.117 -0.059 0.000 1.163 43 I CA 0.980 62.253 61.300 -0.046 0.000 1.457 43 I CB 0.064 38.049 38.000 -0.025 0.000 1.092 43 I HN 0.080 nan 8.210 nan 0.000 0.434 44 K N 1.176 121.553 120.400 -0.037 0.000 2.005 44 K HA -0.070 4.250 4.320 -0.000 0.000 0.206 44 K C 1.990 178.567 176.600 -0.038 0.000 1.044 44 K CA 1.217 57.485 56.287 -0.032 0.000 0.942 44 K CB -0.185 32.307 32.500 -0.014 0.000 0.727 44 K HN 0.267 nan 8.250 nan 0.000 0.439 45 A N 0.759 123.561 122.820 -0.030 0.000 2.225 45 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 45 A C 2.007 179.567 177.584 -0.041 0.000 1.164 45 A CA 1.512 53.534 52.037 -0.025 0.000 0.710 45 A CB -0.549 18.442 19.000 -0.016 0.000 0.780 45 A HN 0.519 nan 8.150 nan 0.000 0.473 46 A N -0.536 122.241 122.820 -0.072 0.000 1.861 46 A HA 0.100 4.420 4.320 -0.000 0.000 0.212 46 A C 1.984 179.459 177.584 -0.182 0.000 1.199 46 A CA 1.407 53.373 52.037 -0.118 0.000 0.613 46 A CB -0.713 18.199 19.000 -0.147 0.000 0.846 46 A HN 0.478 nan 8.150 nan 0.000 0.446 47 V N 0.599 120.388 119.914 -0.209 0.000 2.913 47 V HA -0.191 3.929 4.120 -0.000 0.000 0.260 47 V C 2.414 178.492 176.094 -0.027 0.000 1.098 47 V CA 1.486 63.654 62.300 -0.220 0.000 1.121 47 V CB -0.932 30.803 31.823 -0.147 0.000 0.714 47 V HN 0.474 nan 8.190 nan 0.000 0.487 48 Q N 0.495 120.282 119.800 -0.021 0.000 1.922 48 Q HA -0.063 4.277 4.340 -0.000 0.000 0.201 48 Q C 2.270 178.292 176.000 0.036 0.000 0.979 48 Q CA 1.156 56.968 55.803 0.016 0.000 0.841 48 Q CB -0.496 28.244 28.738 0.004 0.000 0.903 48 Q HN 0.471 nan 8.270 nan 0.000 0.431 49 K N 0.563 120.976 120.400 0.022 0.000 1.969 49 K HA -0.097 4.223 4.320 -0.000 0.000 0.223 49 K C 1.412 178.057 176.600 0.075 0.000 1.048 49 K CA 0.715 57.024 56.287 0.037 0.000 0.983 49 K CB -0.862 31.651 32.500 0.022 0.000 0.738 49 K HN 0.133 nan 8.250 nan 0.000 0.446 50 L N 0.266 121.544 121.223 0.091 0.000 2.474 50 L HA 0.037 4.377 4.340 -0.000 0.000 0.259 50 L C 1.642 178.737 176.870 0.374 0.000 1.232 50 L CA 0.685 55.653 54.840 0.212 0.000 0.821 50 L CB -0.986 41.212 42.059 0.233 0.000 1.108 50 L HN 0.530 nan 8.230 nan 0.000 0.495 51 F N -1.859 118.095 119.950 0.005 0.000 2.586 51 F HA -0.381 4.146 4.527 -0.000 0.000 0.638 51 F C 0.932 176.735 175.800 0.005 0.000 0.493 51 F CA 1.279 59.282 58.000 0.005 0.000 0.761 51 F CB -0.712 38.292 39.000 0.007 0.000 1.635 51 F HN 0.706 nan 8.300 nan 0.000 0.259 52 E N -0.140 120.186 120.200 0.209 0.000 2.414 52 E HA -0.050 4.300 4.350 -0.000 0.000 0.173 52 E C -1.045 175.614 176.600 0.098 0.000 1.551 52 E CA 0.417 56.884 56.400 0.111 0.000 0.661 52 E CB -1.251 28.493 29.700 0.072 0.000 1.108 52 E HN 0.289 nan 8.360 nan 0.000 0.365 53 V N 0.234 120.210 119.914 0.102 0.000 3.160 53 V HA 0.218 4.338 4.120 -0.000 0.000 0.310 53 V C 1.342 177.469 176.094 0.056 0.000 1.181 53 V CA -1.031 61.318 62.300 0.082 0.000 1.047 53 V CB 1.916 33.806 31.823 0.112 0.000 1.068 53 V HN 0.144 nan 8.190 nan 0.000 0.441 54 E N 0.449 120.676 120.200 0.045 0.000 2.001 54 E HA -0.042 4.308 4.350 -0.000 0.000 0.195 54 E C 0.337 176.955 176.600 0.030 0.000 1.002 54 E CA 1.519 57.939 56.400 0.033 0.000 0.819 54 E CB -0.100 29.617 29.700 0.029 0.000 0.769 54 E HN 0.661 nan 8.360 nan 0.000 0.454 55 V N 2.241 122.175 119.914 0.034 0.000 4.190 55 V HA -0.220 3.900 4.120 -0.000 0.000 0.437 55 V C 1.066 177.174 176.094 0.023 0.000 0.680 55 V CA 1.124 63.442 62.300 0.029 0.000 1.799 55 V CB -0.958 30.877 31.823 0.020 0.000 2.188 55 V HN 0.433 nan 8.190 nan 0.000 0.488 56 E N 2.994 123.210 120.200 0.025 0.000 2.011 56 E HA -0.013 4.337 4.350 -0.000 0.000 0.191 56 E C 1.146 177.758 176.600 0.019 0.000 0.980 56 E CA 1.667 58.079 56.400 0.021 0.000 0.814 56 E CB 0.571 30.285 29.700 0.022 0.000 0.775 56 E HN 0.591 nan 8.360 nan 0.000 0.454 57 V N -0.620 119.308 119.914 0.024 0.000 3.770 57 V HA 0.580 4.700 4.120 -0.000 0.000 0.288 57 V C -0.937 175.174 176.094 0.029 0.000 1.291 57 V CA -0.184 62.130 62.300 0.022 0.000 0.948 57 V CB 1.878 33.713 31.823 0.021 0.000 1.269 57 V HN 0.201 nan 8.190 nan 0.000 0.469 58 V N 2.296 122.228 119.914 0.031 0.000 2.882 58 V HA 0.443 4.563 4.120 -0.000 0.000 0.259 58 V C -2.170 173.946 176.094 0.036 0.000 1.667 58 V CA -0.748 61.578 62.300 0.044 0.000 0.886 58 V CB 1.817 33.657 31.823 0.028 0.000 1.198 58 V HN 0.943 nan 8.190 nan 0.000 0.473 59 N N 4.324 123.058 118.700 0.057 0.000 2.407 59 N HA 0.605 5.345 4.740 -0.000 0.000 0.277 59 N C -0.190 175.338 175.510 0.030 0.000 0.995 59 N CA 0.016 53.072 53.050 0.010 0.000 0.903 59 N CB 2.189 40.645 38.487 -0.051 0.000 1.218 59 N HN 0.958 nan 8.380 nan 0.000 0.487 60 T N -0.745 113.811 114.554 0.003 0.000 2.936 60 T HA 0.820 5.170 4.350 -0.000 0.000 0.282 60 T C -0.194 174.478 174.700 -0.047 0.000 1.003 60 T CA -0.679 61.427 62.100 0.010 0.000 1.005 60 T CB 1.139 70.010 68.868 0.006 0.000 1.097 60 T HN 0.422 nan 8.240 nan 0.000 0.532 61 L N -0.474 120.713 121.223 -0.060 0.000 2.592 61 L HA 0.731 5.071 4.340 -0.000 0.000 0.258 61 L C -1.330 175.434 176.870 -0.177 0.000 0.926 61 L CA -1.090 53.679 54.840 -0.119 0.000 0.885 61 L CB 1.212 43.182 42.059 -0.149 0.000 1.380 61 L HN 0.548 nan 8.230 nan 0.000 0.415 62 V N 2.710 122.515 119.914 -0.182 0.000 2.732 62 V HA 0.619 4.739 4.120 -0.000 0.000 0.297 62 V C -0.001 175.880 176.094 -0.354 0.000 1.060 62 V CA -0.505 61.652 62.300 -0.239 0.000 1.038 62 V CB 1.562 33.297 31.823 -0.148 0.000 1.003 62 V HN 0.620 nan 8.190 nan 0.000 0.481 63 V N 4.575 124.156 119.914 -0.555 0.000 2.376 63 V HA 0.307 4.427 4.120 -0.000 0.000 0.287 63 V C 0.704 176.592 176.094 -0.344 0.000 1.015 63 V CA -0.788 61.141 62.300 -0.618 0.000 0.834 63 V CB 1.081 32.116 31.823 -1.314 0.000 1.001 63 V HN 0.849 nan 8.190 nan 0.000 0.428 64 K N 3.315 123.613 120.400 -0.170 0.000 2.006 64 K HA -0.011 4.309 4.320 -0.000 0.000 0.233 64 K C 0.927 177.535 176.600 0.014 0.000 0.974 64 K CA 1.857 58.108 56.287 -0.061 0.000 1.058 64 K CB -0.515 31.965 32.500 -0.035 0.000 0.697 64 K HN 1.304 nan 8.250 nan 0.000 0.518 65 G N -0.268 108.567 108.800 0.058 0.000 2.873 65 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.507 65 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.507 65 G C -0.984 173.965 174.900 0.081 0.000 1.440 65 G CA -0.769 44.403 45.100 0.120 0.000 1.016 65 G HN 0.074 nan 8.290 nan 0.000 0.615 66 K N -0.326 120.126 120.400 0.087 0.000 2.229 66 K HA 0.498 4.818 4.320 -0.000 0.000 0.250 66 K C 0.121 176.751 176.600 0.050 0.000 1.016 66 K CA -0.059 56.265 56.287 0.062 0.000 0.866 66 K CB 1.590 34.127 32.500 0.063 0.000 1.028 66 K HN 1.294 nan 8.250 nan 0.000 0.514 67 V N 1.216 121.155 119.914 0.041 0.000 2.737 67 V HA 0.242 4.362 4.120 -0.000 0.000 0.298 67 V C -1.264 174.851 176.094 0.035 0.000 1.163 67 V CA -0.448 61.874 62.300 0.037 0.000 0.925 67 V CB 1.643 33.485 31.823 0.032 0.000 1.037 67 V HN 0.871 nan 8.190 nan 0.000 0.433 68 K N 4.230 124.653 120.400 0.039 0.000 4.110 68 K HA 0.768 5.088 4.320 -0.000 0.000 0.278 68 K C 0.072 176.705 176.600 0.054 0.000 1.347 68 K CA -0.153 56.159 56.287 0.042 0.000 1.625 68 K CB -0.220 32.304 32.500 0.041 0.000 2.825 68 K HN 0.822 nan 8.250 nan 0.000 0.700 69 R N 1.168 121.712 120.500 0.073 0.000 1.324 69 R HA -0.120 4.220 4.340 -0.000 0.000 0.434 69 R C -1.152 175.247 176.300 0.166 0.000 1.325 69 R CA 0.673 56.850 56.100 0.129 0.000 1.172 69 R CB -1.441 28.930 30.300 0.118 0.000 3.276 69 R HN 0.797 nan 8.270 nan 0.000 0.517 70 H N 2.762 121.837 119.070 0.007 0.000 2.505 70 H HA 0.603 5.159 4.556 -0.000 0.000 0.355 70 H C 1.214 176.546 175.328 0.006 0.000 1.179 70 H CA 0.270 56.322 56.048 0.006 0.000 1.343 70 H CB 0.378 30.143 29.762 0.005 0.000 1.501 70 H HN 1.273 nan 8.280 nan 0.000 0.569 71 G N 1.975 110.692 108.800 -0.139 0.000 2.614 71 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.303 71 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.303 71 G C 0.733 175.544 174.900 -0.148 0.000 1.270 71 G CA 1.120 46.100 45.100 -0.200 0.000 0.988 71 G HN 0.924 nan 8.290 nan 0.000 0.551 72 Q N 0.188 119.892 119.800 -0.160 0.000 2.360 72 Q HA 0.275 4.615 4.340 -0.000 0.000 0.202 72 Q C 0.993 176.940 176.000 -0.090 0.000 0.915 72 Q CA 0.087 55.832 55.803 -0.096 0.000 0.943 72 Q CB 0.407 29.101 28.738 -0.074 0.000 1.064 72 Q HN 0.400 nan 8.270 nan 0.000 0.511 73 R N 0.853 121.272 120.500 -0.136 0.000 2.536 73 R HA 0.505 4.845 4.340 -0.000 0.000 0.279 73 R C -0.724 175.566 176.300 -0.016 0.000 1.001 73 R CA -0.882 55.175 56.100 -0.071 0.000 1.027 73 R CB 1.294 31.548 30.300 -0.077 0.000 1.096 73 R HN 0.099 nan 8.270 nan 0.000 0.502 74 I N -0.846 119.732 120.570 0.014 0.000 2.693 74 I HA 0.560 4.730 4.170 -0.000 0.000 0.303 74 I C -0.385 175.760 176.117 0.046 0.000 1.025 74 I CA -0.386 60.931 61.300 0.030 0.000 1.086 74 I CB 2.278 40.289 38.000 0.018 0.000 1.268 74 I HN 0.643 nan 8.210 nan 0.000 0.440 75 G N 5.802 114.632 108.800 0.049 0.000 2.782 75 G HA2 0.463 4.423 3.960 -0.000 0.000 0.280 75 G HA3 0.463 4.423 3.960 -0.000 0.000 0.280 75 G C -0.943 173.981 174.900 0.040 0.000 1.526 75 G CA -0.631 44.498 45.100 0.048 0.000 1.083 75 G HN 0.477 nan 8.290 nan 0.000 0.552 76 R N 1.149 121.671 120.500 0.036 0.000 2.536 76 R HA 0.536 4.876 4.340 -0.000 0.000 0.279 76 R C 0.206 176.531 176.300 0.041 0.000 1.001 76 R CA -0.646 55.477 56.100 0.038 0.000 1.027 76 R CB 1.872 32.193 30.300 0.034 0.000 1.096 76 R HN 0.474 nan 8.270 nan 0.000 0.502 77 R N -0.015 120.516 120.500 0.052 0.000 2.700 77 R HA 0.351 4.691 4.340 -0.000 0.000 0.253 77 R C -0.107 176.239 176.300 0.077 0.000 1.091 77 R CA -0.551 55.586 56.100 0.061 0.000 1.104 77 R CB 1.422 31.767 30.300 0.075 0.000 1.202 77 R HN 0.521 nan 8.270 nan 0.000 0.532 78 S N 0.415 116.170 115.700 0.091 0.000 2.652 78 S HA 0.189 4.659 4.470 -0.000 0.000 0.270 78 S C -0.584 174.142 174.600 0.209 0.000 1.243 78 S CA -0.782 57.486 58.200 0.113 0.000 0.999 78 S CB 0.872 64.126 63.200 0.089 0.000 0.973 78 S HN 0.384 nan 8.310 nan 0.000 0.544 79 D N 0.660 121.174 120.400 0.190 0.000 2.478 79 D HA 0.656 5.296 4.640 -0.000 0.000 0.263 79 D C -0.282 176.236 176.300 0.363 0.000 1.153 79 D CA -0.215 53.907 54.000 0.203 0.000 1.038 79 D CB 0.529 41.355 40.800 0.044 0.000 1.120 79 D HN 0.626 nan 8.370 nan 0.000 0.564 80 W N -1.730 119.559 121.300 -0.018 0.000 3.173 80 W HA 0.399 5.059 4.660 -0.000 0.000 0.313 80 W C -1.131 175.374 176.519 -0.024 0.000 1.228 80 W CA -0.830 56.501 57.345 -0.022 0.000 1.185 80 W CB 0.269 29.711 29.460 -0.030 0.000 1.390 80 W HN 0.148 nan 8.180 nan 0.000 0.568 81 K N 1.433 121.904 120.400 0.119 0.000 2.090 81 K HA 0.462 4.782 4.320 -0.000 0.000 0.250 81 K C -0.704 175.925 176.600 0.048 0.000 1.004 81 K CA -0.622 55.659 56.287 -0.009 0.000 0.919 81 K CB 1.430 33.952 32.500 0.038 0.000 1.045 81 K HN 0.421 nan 8.250 nan 0.000 0.471 82 K N 0.817 121.213 120.400 -0.007 0.000 2.376 82 K HA 0.318 4.638 4.320 -0.000 0.000 0.257 82 K C 0.009 176.718 176.600 0.181 0.000 0.939 82 K CA -0.390 55.958 56.287 0.102 0.000 0.809 82 K CB 1.640 34.188 32.500 0.080 0.000 1.121 82 K HN 0.696 nan 8.250 nan 0.000 0.425 83 A N 3.395 126.309 122.820 0.157 0.000 1.848 83 A HA -0.101 4.219 4.320 -0.000 0.000 0.211 83 A C -0.221 177.495 177.584 0.219 0.000 1.225 83 A CA 1.319 53.430 52.037 0.123 0.000 0.637 83 A CB -0.857 18.178 19.000 0.058 0.000 0.867 83 A HN 0.940 nan 8.150 nan 0.000 0.463 84 Y N -2.262 118.070 120.300 0.052 0.000 3.038 84 Y HA -0.172 4.378 4.550 -0.000 0.000 0.176 84 Y C 1.156 177.072 175.900 0.026 0.000 1.628 84 Y CA 0.042 58.167 58.100 0.041 0.000 1.020 84 Y CB -2.109 36.366 38.460 0.025 0.000 1.423 84 Y HN 0.100 nan 8.280 nan 0.000 0.418 85 V N -0.429 119.548 119.914 0.106 0.000 2.244 85 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 85 V C 1.298 177.435 176.094 0.072 0.000 1.042 85 V CA 1.869 64.212 62.300 0.071 0.000 1.006 85 V CB -0.604 31.241 31.823 0.036 0.000 0.641 85 V HN 1.110 nan 8.190 nan 0.000 0.446 86 T N -0.280 114.317 114.554 0.073 0.000 0.709 86 T HA -0.162 4.188 4.350 -0.000 0.000 0.756 86 T C -1.051 173.678 174.700 0.049 0.000 0.989 86 T CA 0.266 62.404 62.100 0.065 0.000 3.990 86 T CB -1.984 66.926 68.868 0.070 0.000 2.255 86 T HN 0.415 nan 8.240 nan 0.000 0.391 87 L N 3.721 124.972 121.223 0.046 0.000 2.334 87 L HA 0.707 5.047 4.340 -0.000 0.000 0.273 87 L C 1.662 178.553 176.870 0.034 0.000 1.013 87 L CA -1.508 53.357 54.840 0.041 0.000 0.816 87 L CB 1.001 43.090 42.059 0.049 0.000 1.278 87 L HN 0.411 nan 8.230 nan 0.000 0.431 88 K N 1.350 121.767 120.400 0.030 0.000 1.994 88 K HA -0.127 4.193 4.320 -0.000 0.000 0.229 88 K C 0.797 177.411 176.600 0.024 0.000 1.007 88 K CA 1.620 57.922 56.287 0.024 0.000 1.072 88 K CB 0.007 32.520 32.500 0.021 0.000 0.735 88 K HN 0.678 nan 8.250 nan 0.000 0.461 89 E N -1.240 118.973 120.200 0.022 0.000 2.601 89 E HA 0.134 4.484 4.350 -0.000 0.000 0.219 89 E C 1.494 178.107 176.600 0.021 0.000 0.964 89 E CA 0.207 56.619 56.400 0.020 0.000 1.050 89 E CB 0.488 30.198 29.700 0.016 0.000 1.068 89 E HN 0.527 nan 8.360 nan 0.000 0.496 90 G N 1.375 110.191 108.800 0.026 0.000 2.625 90 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 90 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 90 G C 0.713 175.630 174.900 0.029 0.000 1.132 90 G CA -0.103 45.015 45.100 0.029 0.000 0.782 90 G HN 0.172 nan 8.290 nan 0.000 0.538 91 Q N 0.708 120.525 119.800 0.029 0.000 2.385 91 Q HA 0.039 4.379 4.340 -0.000 0.000 0.273 91 Q C 0.268 176.278 176.000 0.017 0.000 1.281 91 Q CA 0.341 56.160 55.803 0.027 0.000 0.952 91 Q CB -0.222 28.531 28.738 0.026 0.000 1.419 91 Q HN 0.625 nan 8.270 nan 0.000 0.472 92 N N 0.807 119.516 118.700 0.014 0.000 3.251 92 N HA 0.209 4.949 4.740 -0.000 0.000 0.227 92 N C -0.318 175.189 175.510 -0.005 0.000 1.084 92 N CA -0.465 52.587 53.050 0.003 0.000 1.167 92 N CB 0.550 39.038 38.487 0.001 0.000 1.548 92 N HN 0.159 nan 8.380 nan 0.000 0.592 93 L N 0.000 121.214 121.223 -0.014 0.000 2.949 93 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 93 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 93 L CB 0.000 42.029 42.059 -0.050 0.000 0.961 93 L HN 0.000 nan 8.230 nan 0.000 0.502