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 2gyc_1_R DATA FIRST_RESID 7 DATA SEQUENCE LLKVLRAPHV SEKASTAMEK SNTIVLKVAK DATKAEIKAA VQKLFEVEVE DATA SEQUENCE VVNTLVVKGK VKRHGQRIGR RSDWKKAYVT LKEGQNLDFV GG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.866 176.870 -0.007 0.000 1.165 7 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 7 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 8 L N 1.965 123.172 121.223 -0.027 0.000 2.937 8 L HA -0.123 4.217 4.340 -0.000 0.000 0.294 8 L C 0.836 177.694 176.870 -0.020 0.000 1.059 8 L CA 0.794 55.619 54.840 -0.024 0.000 1.117 8 L CB -0.539 41.488 42.059 -0.054 0.000 1.526 8 L HN 0.648 nan 8.230 nan 0.000 0.437 9 K N 1.487 121.881 120.400 -0.010 0.000 2.574 9 K HA 0.220 4.540 4.320 -0.000 0.000 0.215 9 K C -0.348 176.238 176.600 -0.023 0.000 1.485 9 K CA 0.020 56.296 56.287 -0.018 0.000 1.006 9 K CB 1.457 33.950 32.500 -0.011 0.000 1.254 9 K HN 0.281 nan 8.250 nan 0.000 0.580 10 V N 3.507 123.415 119.914 -0.009 0.000 2.454 10 V HA 0.352 4.472 4.120 -0.000 0.000 0.267 10 V C -1.604 174.491 176.094 0.001 0.000 0.993 10 V CA -0.841 61.450 62.300 -0.013 0.000 0.836 10 V CB 0.876 32.701 31.823 0.003 0.000 1.055 10 V HN 0.192 nan 8.190 nan 0.000 0.452 11 L N 2.141 123.352 121.223 -0.020 0.000 3.077 11 L HA 0.733 5.073 4.340 -0.000 0.000 0.254 11 L C -0.708 176.147 176.870 -0.024 0.000 0.959 11 L CA -0.649 54.193 54.840 0.004 0.000 1.030 11 L CB 1.236 43.331 42.059 0.060 0.000 1.679 11 L HN 0.120 nan 8.230 nan 0.000 0.468 12 R N 1.798 122.287 120.500 -0.017 0.000 2.702 12 R HA 0.861 5.201 4.340 -0.000 0.000 0.166 12 R C 0.083 176.400 176.300 0.029 0.000 1.402 12 R CA -0.410 55.675 56.100 -0.026 0.000 1.077 12 R CB -0.244 30.031 30.300 -0.043 0.000 1.947 12 R HN 0.982 nan 8.270 nan 0.000 0.494 13 A N 2.457 125.302 122.820 0.041 0.000 2.565 13 A HA 0.129 4.449 4.320 -0.000 0.000 0.237 13 A C -1.571 176.061 177.584 0.079 0.000 1.053 13 A CA -0.636 51.431 52.037 0.050 0.000 0.755 13 A CB -0.356 18.668 19.000 0.040 0.000 0.980 13 A HN 0.275 nan 8.150 nan 0.000 0.506 14 P HA -0.123 nan 4.420 nan 0.000 0.214 14 P C 0.345 177.823 177.300 0.296 0.000 1.163 14 P CA 2.393 65.629 63.100 0.226 0.000 0.889 14 P CB 0.011 31.910 31.700 0.333 0.000 0.790 15 H N -6.008 113.060 119.070 -0.004 0.000 2.886 15 H HA 0.416 4.972 4.556 -0.000 0.000 0.259 15 H C -0.969 174.358 175.328 -0.001 0.000 1.492 15 H CA -0.695 55.340 56.048 -0.022 0.000 1.163 15 H CB -0.277 29.457 29.762 -0.047 0.000 1.872 15 H HN -0.277 nan 8.280 nan 0.000 0.631 16 V N -0.388 119.515 119.914 -0.018 0.000 3.271 16 V HA 0.437 4.557 4.120 -0.000 0.000 0.305 16 V C 0.955 177.039 176.094 -0.017 0.000 1.303 16 V CA -0.226 62.032 62.300 -0.070 0.000 1.038 16 V CB 1.039 32.859 31.823 -0.005 0.000 1.197 16 V HN 0.892 nan 8.190 nan 0.000 0.478 17 S N -0.184 115.515 115.700 -0.002 0.000 2.136 17 S HA 0.105 4.575 4.470 -0.000 0.000 0.205 17 S C 0.099 174.729 174.600 0.049 0.000 1.346 17 S CA -0.277 57.937 58.200 0.024 0.000 1.084 17 S CB -0.196 63.011 63.200 0.011 0.000 0.767 17 S HN 0.712 nan 8.310 nan 0.000 0.423 18 E N 2.310 122.532 120.200 0.036 0.000 2.311 18 E HA 0.071 4.421 4.350 -0.000 0.000 0.247 18 E C 0.470 177.093 176.600 0.037 0.000 1.215 18 E CA 0.548 56.969 56.400 0.036 0.000 0.957 18 E CB 0.090 29.806 29.700 0.026 0.000 1.020 18 E HN 0.568 nan 8.360 nan 0.000 0.461 19 K N 1.188 121.615 120.400 0.044 0.000 2.190 19 K HA -0.017 4.303 4.320 -0.000 0.000 0.173 19 K C 0.696 177.325 176.600 0.047 0.000 2.581 19 K CA 0.560 56.875 56.287 0.046 0.000 1.287 19 K CB -0.870 31.657 32.500 0.045 0.000 2.848 19 K HN 0.201 nan 8.250 nan 0.000 0.385 20 A N 1.123 123.975 122.820 0.053 0.000 2.308 20 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 20 A C 1.455 179.061 177.584 0.037 0.000 1.216 20 A CA 0.929 52.985 52.037 0.031 0.000 0.864 20 A CB 0.028 19.068 19.000 0.067 0.000 0.902 20 A HN 0.449 nan 8.150 nan 0.000 0.499 21 S N -1.940 113.803 115.700 0.072 0.000 2.475 21 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 21 S C 1.828 176.437 174.600 0.014 0.000 1.042 21 S CA 1.252 59.490 58.200 0.064 0.000 0.935 21 S CB -0.804 62.456 63.200 0.101 0.000 0.801 21 S HN 0.353 nan 8.310 nan 0.000 0.509 22 T N 2.024 116.590 114.554 0.019 0.000 2.849 22 T HA 0.184 4.533 4.350 -0.000 0.000 0.270 22 T C 0.746 175.444 174.700 -0.002 0.000 1.066 22 T CA 1.136 63.243 62.100 0.013 0.000 1.130 22 T CB -0.821 68.061 68.868 0.022 0.000 0.864 22 T HN 0.657 nan 8.240 nan 0.000 0.481 23 A N -0.354 122.456 122.820 -0.016 0.000 2.247 23 A HA 0.714 5.034 4.320 -0.000 0.000 0.313 23 A C 1.184 178.719 177.584 -0.080 0.000 1.109 23 A CA -0.026 51.989 52.037 -0.036 0.000 0.890 23 A CB 0.360 19.340 19.000 -0.033 0.000 1.239 23 A HN 0.546 nan 8.150 nan 0.000 0.506 24 M N -2.133 117.410 119.600 -0.096 0.000 2.868 24 M HA -0.355 4.125 4.480 -0.000 0.000 0.169 24 M C 1.438 177.684 176.300 -0.091 0.000 0.664 24 M CA 1.928 57.150 55.300 -0.130 0.000 0.646 24 M CB -2.037 30.434 32.600 -0.215 0.000 2.344 24 M HN 1.008 nan 8.290 nan 0.000 0.274 25 E N 1.531 121.694 120.200 -0.061 0.000 2.002 25 E HA -0.221 4.129 4.350 -0.000 0.000 0.205 25 E C 1.443 178.024 176.600 -0.030 0.000 1.020 25 E CA 2.005 58.384 56.400 -0.036 0.000 0.856 25 E CB -0.134 29.555 29.700 -0.018 0.000 0.788 25 E HN 0.588 nan 8.360 nan 0.000 0.477 26 K N -0.337 120.048 120.400 -0.025 0.000 2.511 26 K HA 0.288 4.608 4.320 -0.000 0.000 0.206 26 K C -0.145 176.441 176.600 -0.023 0.000 1.333 26 K CA 0.137 56.412 56.287 -0.020 0.000 0.957 26 K CB 1.207 33.700 32.500 -0.011 0.000 1.172 26 K HN -0.055 nan 8.250 nan 0.000 0.547 27 S N 2.547 118.233 115.700 -0.023 0.000 2.455 27 S HA 0.141 4.610 4.470 -0.000 0.000 0.278 27 S C -0.330 174.251 174.600 -0.032 0.000 1.216 27 S CA -0.460 57.728 58.200 -0.021 0.000 1.055 27 S CB -0.159 63.034 63.200 -0.012 0.000 0.939 27 S HN 0.204 nan 8.310 nan 0.000 0.494 28 N N 3.483 122.164 118.700 -0.031 0.000 2.328 28 N HA 0.009 4.748 4.740 -0.000 0.000 0.290 28 N C -0.536 174.947 175.510 -0.044 0.000 1.355 28 N CA 0.316 53.340 53.050 -0.043 0.000 1.009 28 N CB 0.031 38.498 38.487 -0.034 0.000 1.426 28 N HN 0.422 nan 8.380 nan 0.000 0.488 29 T N 1.698 116.212 114.554 -0.067 0.000 2.886 29 T HA 0.407 4.757 4.350 -0.000 0.000 0.330 29 T C -1.125 173.496 174.700 -0.133 0.000 1.488 29 T CA -0.633 61.427 62.100 -0.066 0.000 1.054 29 T CB 1.604 70.462 68.868 -0.016 0.000 1.348 29 T HN 0.047 nan 8.240 nan 0.000 0.489 30 I N 2.056 122.526 120.570 -0.167 0.000 2.656 30 I HA 0.561 4.731 4.170 -0.000 0.000 0.292 30 I C -0.617 175.328 176.117 -0.287 0.000 1.144 30 I CA -0.850 60.295 61.300 -0.257 0.000 1.038 30 I CB 2.105 39.907 38.000 -0.331 0.000 1.244 30 I HN 0.409 nan 8.210 nan 0.000 0.420 31 V N 6.356 126.084 119.914 -0.311 0.000 2.667 31 V HA 0.679 4.799 4.120 -0.000 0.000 0.308 31 V C -0.306 175.670 176.094 -0.197 0.000 1.048 31 V CA -0.717 61.389 62.300 -0.322 0.000 0.928 31 V CB 2.695 34.346 31.823 -0.287 0.000 1.004 31 V HN 0.598 nan 8.190 nan 0.000 0.444 32 L N 3.306 124.440 121.223 -0.148 0.000 2.847 32 L HA 0.364 4.704 4.340 -0.000 0.000 0.261 32 L C -0.574 176.291 176.870 -0.008 0.000 0.926 32 L CA -0.539 54.277 54.840 -0.040 0.000 1.010 32 L CB 1.671 43.705 42.059 -0.041 0.000 1.538 32 L HN 0.636 nan 8.230 nan 0.000 0.465 33 K N 3.046 123.469 120.400 0.038 0.000 2.319 33 K HA 0.537 4.857 4.320 -0.000 0.000 0.265 33 K C -0.483 176.155 176.600 0.063 0.000 1.000 33 K CA -0.176 56.156 56.287 0.075 0.000 0.943 33 K CB 1.277 33.849 32.500 0.119 0.000 0.950 33 K HN 0.382 nan 8.250 nan 0.000 0.485 34 V N -2.365 117.601 119.914 0.086 0.000 3.216 34 V HA 0.695 4.815 4.120 -0.000 0.000 0.302 34 V C -0.443 175.688 176.094 0.063 0.000 1.286 34 V CA -1.331 60.997 62.300 0.047 0.000 1.048 34 V CB 1.413 33.266 31.823 0.050 0.000 1.081 34 V HN 0.901 nan 8.190 nan 0.000 0.442 35 A N 2.188 125.005 122.820 -0.004 0.000 2.455 35 A HA 0.437 4.757 4.320 -0.000 0.000 0.244 35 A C 1.326 178.986 177.584 0.126 0.000 1.099 35 A CA 0.561 52.606 52.037 0.013 0.000 0.786 35 A CB 0.100 19.077 19.000 -0.038 0.000 1.051 35 A HN 1.260 nan 8.150 nan 0.000 0.508 36 K N 0.681 121.190 120.400 0.183 0.000 2.098 36 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 36 K C 0.801 177.460 176.600 0.098 0.000 1.051 36 K CA 1.588 57.974 56.287 0.164 0.000 0.957 36 K CB -0.764 31.853 32.500 0.195 0.000 0.738 36 K HN 0.784 nan 8.250 nan 0.000 0.447 37 D N 1.682 122.129 120.400 0.079 0.000 2.411 37 D HA -0.088 4.552 4.640 -0.000 0.000 0.226 37 D C 0.045 176.370 176.300 0.043 0.000 0.988 37 D CA 0.408 54.440 54.000 0.052 0.000 0.938 37 D CB -0.232 40.592 40.800 0.039 0.000 0.883 37 D HN 0.245 nan 8.370 nan 0.000 0.525 38 A N 0.914 123.763 122.820 0.048 0.000 2.410 38 A HA 0.301 4.620 4.320 -0.000 0.000 0.292 38 A C 0.891 178.500 177.584 0.042 0.000 1.232 38 A CA -0.178 51.884 52.037 0.041 0.000 0.893 38 A CB 0.441 19.468 19.000 0.044 0.000 1.131 38 A HN 0.186 nan 8.150 nan 0.000 0.530 39 T N 1.556 116.130 114.554 0.034 0.000 5.079 39 T HA 0.152 4.502 4.350 -0.000 0.000 0.289 39 T C 1.259 175.978 174.700 0.031 0.000 0.923 39 T CA 1.035 63.153 62.100 0.031 0.000 1.458 39 T CB 0.022 68.905 68.868 0.025 0.000 1.841 39 T HN 0.485 nan 8.240 nan 0.000 0.357 40 K N 0.057 120.472 120.400 0.025 0.000 2.360 40 K HA 0.558 4.878 4.320 -0.000 0.000 0.196 40 K C 1.837 178.450 176.600 0.022 0.000 1.049 40 K CA 0.614 56.916 56.287 0.024 0.000 1.049 40 K CB -0.233 32.279 32.500 0.020 0.000 0.881 40 K HN 0.412 nan 8.250 nan 0.000 0.542 41 A N 1.812 124.645 122.820 0.021 0.000 1.883 41 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 41 A C 1.412 179.009 177.584 0.022 0.000 1.186 41 A CA 1.686 53.735 52.037 0.019 0.000 0.624 41 A CB -0.347 18.663 19.000 0.017 0.000 0.822 41 A HN 0.356 nan 8.150 nan 0.000 0.444 42 E N -1.560 118.654 120.200 0.024 0.000 3.552 42 E HA 0.288 4.638 4.350 -0.000 0.000 0.264 42 E C 0.511 177.131 176.600 0.033 0.000 1.170 42 E CA -0.200 56.217 56.400 0.028 0.000 1.313 42 E CB -0.120 29.596 29.700 0.027 0.000 1.522 42 E HN 0.446 nan 8.360 nan 0.000 0.653 43 I N -0.621 119.974 120.570 0.040 0.000 5.742 43 I HA -0.331 3.838 4.170 -0.000 0.000 0.228 43 I C 0.881 177.020 176.117 0.036 0.000 1.807 43 I CA 1.980 63.305 61.300 0.042 0.000 1.937 43 I CB -2.356 35.667 38.000 0.037 0.000 3.356 43 I HN 0.921 nan 8.210 nan 0.000 0.226 44 K N -0.582 119.842 120.400 0.040 0.000 2.596 44 K HA 0.588 4.907 4.320 -0.000 0.000 0.202 44 K C 0.488 177.112 176.600 0.041 0.000 1.638 44 K CA 0.487 56.795 56.287 0.035 0.000 1.022 44 K CB 0.673 33.188 32.500 0.025 0.000 1.382 44 K HN 0.219 nan 8.250 nan 0.000 0.622 45 A N 1.030 123.876 122.820 0.042 0.000 3.365 45 A HA 0.807 5.127 4.320 -0.000 0.000 0.258 45 A C 0.331 177.939 177.584 0.040 0.000 0.964 45 A CA 0.131 52.190 52.037 0.037 0.000 0.988 45 A CB 0.710 19.726 19.000 0.026 0.000 1.193 45 A HN 0.426 nan 8.150 nan 0.000 0.508 46 A N -0.844 122.012 122.820 0.060 0.000 2.431 46 A HA 0.421 4.740 4.320 -0.000 0.000 0.149 46 A C 0.309 177.966 177.584 0.121 0.000 1.903 46 A CA 0.881 52.955 52.037 0.062 0.000 1.329 46 A CB -0.632 18.401 19.000 0.055 0.000 1.467 46 A HN 1.757 nan 8.150 nan 0.000 0.352 47 V N -2.789 117.233 119.914 0.180 0.000 3.155 47 V HA 0.775 4.895 4.120 -0.000 0.000 0.313 47 V C 0.831 177.066 176.094 0.234 0.000 1.162 47 V CA 0.462 62.988 62.300 0.377 0.000 1.048 47 V CB 1.231 33.211 31.823 0.261 0.000 1.092 47 V HN 1.048 nan 8.190 nan 0.000 0.447 48 Q N -0.877 119.082 119.800 0.265 0.000 2.281 48 Q HA -0.312 4.027 4.340 -0.000 0.000 0.148 48 Q C 1.439 177.512 176.000 0.121 0.000 1.069 48 Q CA 1.921 57.807 55.803 0.138 0.000 1.297 48 Q CB -0.911 27.867 28.738 0.067 0.000 1.268 48 Q HN 0.880 nan 8.270 nan 0.000 0.952 49 K N 0.594 121.064 120.400 0.116 0.000 1.967 49 K HA -0.030 4.290 4.320 -0.000 0.000 0.212 49 K C 1.728 178.361 176.600 0.055 0.000 1.044 49 K CA 2.064 58.390 56.287 0.065 0.000 0.942 49 K CB -0.212 32.313 32.500 0.042 0.000 0.726 49 K HN 0.362 nan 8.250 nan 0.000 0.440 50 L N -0.394 120.849 121.223 0.033 0.000 2.693 50 L HA 0.178 4.517 4.340 -0.000 0.000 0.235 50 L C 1.345 178.228 176.870 0.022 0.000 1.127 50 L CA 0.058 54.898 54.840 0.000 0.000 0.914 50 L CB -0.104 41.918 42.059 -0.061 0.000 1.193 50 L HN -0.027 nan 8.230 nan 0.000 0.502 51 F N 0.996 120.962 119.950 0.027 0.000 2.773 51 F HA -0.042 4.485 4.527 -0.000 0.000 0.299 51 F C 1.062 176.873 175.800 0.019 0.000 1.204 51 F CA 0.161 58.172 58.000 0.019 0.000 1.454 51 F CB -0.467 38.519 39.000 -0.025 0.000 1.117 51 F HN 0.122 nan 8.300 nan 0.000 0.590 52 E N 0.080 120.393 120.200 0.188 0.000 2.271 52 E HA -0.191 4.159 4.350 -0.000 0.000 0.223 52 E C -0.948 175.713 176.600 0.101 0.000 1.223 52 E CA 0.692 57.167 56.400 0.126 0.000 0.704 52 E CB -1.196 28.584 29.700 0.133 0.000 1.194 52 E HN 0.108 nan 8.360 nan 0.000 0.375 53 V N 0.034 120.003 119.914 0.091 0.000 3.088 53 V HA 0.322 4.442 4.120 -0.000 0.000 0.272 53 V C -1.321 174.795 176.094 0.036 0.000 1.611 53 V CA -0.250 62.076 62.300 0.045 0.000 0.990 53 V CB 1.935 33.764 31.823 0.009 0.000 1.234 53 V HN 0.302 nan 8.190 nan 0.000 0.453 54 E N 3.535 123.745 120.200 0.017 0.000 2.216 54 E HA 0.730 5.079 4.350 -0.000 0.000 0.279 54 E C -0.971 175.628 176.600 -0.002 0.000 0.997 54 E CA -0.504 55.905 56.400 0.014 0.000 0.817 54 E CB 1.972 31.680 29.700 0.012 0.000 1.096 54 E HN 1.048 nan 8.360 nan 0.000 0.393 55 V N 0.812 120.725 119.914 -0.001 0.000 2.823 55 V HA 0.554 4.674 4.120 -0.000 0.000 0.312 55 V C -0.532 175.561 176.094 -0.002 0.000 1.072 55 V CA -0.958 61.335 62.300 -0.011 0.000 0.937 55 V CB 1.701 33.509 31.823 -0.024 0.000 1.013 55 V HN 0.837 nan 8.190 nan 0.000 0.430 56 E N 2.671 122.855 120.200 -0.027 0.000 2.248 56 E HA 0.540 4.890 4.350 -0.000 0.000 0.272 56 E C -0.113 176.481 176.600 -0.011 0.000 1.008 56 E CA -0.552 55.838 56.400 -0.016 0.000 0.856 56 E CB 1.906 31.595 29.700 -0.017 0.000 1.120 56 E HN 1.996 nan 8.360 nan 0.000 0.397 57 V N 1.342 121.255 119.914 -0.003 0.000 5.861 57 V HA -0.161 3.959 4.120 -0.000 0.000 0.214 57 V C -0.293 175.804 176.094 0.005 0.000 0.740 57 V CA 0.343 62.643 62.300 -0.000 0.000 0.753 57 V CB -1.808 30.013 31.823 -0.003 0.000 0.817 57 V HN 0.336 nan 8.190 nan 0.000 0.410 58 V N 4.951 124.869 119.914 0.007 0.000 2.546 58 V HA 0.518 4.638 4.120 -0.000 0.000 0.284 58 V C 0.401 176.507 176.094 0.021 0.000 1.050 58 V CA -0.128 62.180 62.300 0.013 0.000 0.981 58 V CB 1.459 33.288 31.823 0.010 0.000 0.990 58 V HN 1.032 nan 8.190 nan 0.000 0.474 59 N N 1.701 120.423 118.700 0.037 0.000 2.461 59 N HA 0.494 5.234 4.740 -0.000 0.000 0.284 59 N C -0.563 174.986 175.510 0.064 0.000 1.049 59 N CA -0.570 52.507 53.050 0.045 0.000 0.889 59 N CB 1.932 40.445 38.487 0.044 0.000 1.365 59 N HN 0.789 nan 8.380 nan 0.000 0.499 60 T N 0.578 115.163 114.554 0.051 0.000 2.963 60 T HA 0.408 4.758 4.350 -0.000 0.000 0.343 60 T C -0.169 174.567 174.700 0.060 0.000 1.146 60 T CA -0.818 61.316 62.100 0.057 0.000 1.016 60 T CB 0.034 68.928 68.868 0.044 0.000 1.046 60 T HN 0.064 nan 8.240 nan 0.000 0.496 61 L N 3.168 124.439 121.223 0.080 0.000 2.466 61 L HA 0.672 5.012 4.340 -0.000 0.000 0.257 61 L C 0.363 177.276 176.870 0.073 0.000 1.189 61 L CA -0.576 54.308 54.840 0.074 0.000 0.813 61 L CB 0.945 43.061 42.059 0.094 0.000 1.118 61 L HN 0.497 nan 8.230 nan 0.000 0.471 62 V N 0.804 120.755 119.914 0.062 0.000 3.114 62 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 62 V C -0.422 175.704 176.094 0.053 0.000 1.168 62 V CA -0.677 61.661 62.300 0.064 0.000 1.015 62 V CB 2.932 34.787 31.823 0.054 0.000 1.050 62 V HN 0.550 nan 8.190 nan 0.000 0.433 63 V N 1.950 121.896 119.914 0.054 0.000 3.282 63 V HA 0.904 5.024 4.120 -0.000 0.000 0.295 63 V C -2.094 174.013 176.094 0.020 0.000 1.451 63 V CA -0.511 61.806 62.300 0.030 0.000 1.062 63 V CB 2.457 34.292 31.823 0.019 0.000 1.128 63 V HN 1.144 nan 8.190 nan 0.000 0.456 64 K N 2.333 122.731 120.400 -0.002 0.000 2.636 64 K HA 0.498 4.817 4.320 -0.000 0.000 0.268 64 K C -0.350 176.236 176.600 -0.023 0.000 0.958 64 K CA 0.147 56.426 56.287 -0.013 0.000 0.875 64 K CB 0.914 33.420 32.500 0.009 0.000 1.382 64 K HN 1.165 nan 8.250 nan 0.000 0.405 65 G N 1.377 110.153 108.800 -0.039 0.000 2.873 65 G HA2 0.464 4.424 3.960 -0.000 0.000 0.170 65 G HA3 0.464 4.424 3.960 -0.000 0.000 0.170 65 G C -0.828 174.061 174.900 -0.018 0.000 1.608 65 G CA 0.199 45.279 45.100 -0.033 0.000 1.084 65 G HN 0.748 nan 8.290 nan 0.000 0.563 66 K N -2.722 117.670 120.400 -0.014 0.000 2.615 66 K HA 0.447 4.767 4.320 -0.000 0.000 0.291 66 K C 0.050 176.649 176.600 -0.000 0.000 1.017 66 K CA -0.574 55.710 56.287 -0.005 0.000 0.882 66 K CB 1.105 33.604 32.500 -0.002 0.000 1.522 66 K HN 0.285 nan 8.250 nan 0.000 0.412 67 V N 1.992 121.908 119.914 0.004 0.000 4.036 67 V HA 0.185 4.305 4.120 -0.000 0.000 0.279 67 V C 1.033 177.140 176.094 0.021 0.000 0.989 67 V CA 0.162 62.468 62.300 0.010 0.000 1.003 67 V CB 0.037 31.865 31.823 0.009 0.000 1.209 67 V HN 0.945 nan 8.190 nan 0.000 0.447 68 K N -0.660 119.759 120.400 0.031 0.000 2.376 68 K HA -0.277 4.043 4.320 -0.000 0.000 0.463 68 K C 1.243 177.899 176.600 0.093 0.000 1.822 68 K CA 1.739 58.054 56.287 0.046 0.000 0.723 68 K CB -1.047 31.470 32.500 0.028 0.000 1.223 68 K HN 0.881 nan 8.250 nan 0.000 0.631 69 R N -0.675 119.875 120.500 0.084 0.000 3.621 69 R HA -0.234 4.106 4.340 -0.000 0.000 0.410 69 R C -0.178 176.174 176.300 0.086 0.000 0.541 69 R CA 2.452 58.623 56.100 0.118 0.000 1.518 69 R CB -1.114 29.320 30.300 0.224 0.000 2.022 69 R HN 0.657 nan 8.270 nan 0.000 0.356 70 H N -2.427 116.639 119.070 -0.007 0.000 2.960 70 H HA 0.586 5.142 4.556 -0.000 0.000 0.303 70 H C -0.209 175.117 175.328 -0.004 0.000 1.412 70 H CA 0.091 56.135 56.048 -0.006 0.000 1.227 70 H CB 1.508 31.267 29.762 -0.005 0.000 1.912 70 H HN 0.223 nan 8.280 nan 0.000 0.583 71 G N 0.790 109.669 108.800 0.133 0.000 2.468 71 G HA2 0.448 4.408 3.960 -0.000 0.000 0.320 71 G HA3 0.448 4.408 3.960 -0.000 0.000 0.320 71 G C -1.132 173.806 174.900 0.065 0.000 1.137 71 G CA -0.443 44.697 45.100 0.067 0.000 0.984 71 G HN 0.698 nan 8.290 nan 0.000 0.462 72 Q N 0.913 120.742 119.800 0.048 0.000 2.779 72 Q HA -0.132 4.208 4.340 -0.000 0.000 0.160 72 Q C 0.108 176.125 176.000 0.028 0.000 1.477 72 Q CA 1.393 57.215 55.803 0.032 0.000 0.547 72 Q CB -0.623 28.129 28.738 0.024 0.000 0.695 72 Q HN 1.442 nan 8.270 nan 0.000 0.316 73 R N 1.992 122.501 120.500 0.014 0.000 3.431 73 R HA 0.547 4.887 4.340 -0.000 0.000 0.267 73 R C -1.308 174.983 176.300 -0.015 0.000 0.910 73 R CA -0.285 55.811 56.100 -0.008 0.000 0.782 73 R CB -0.187 30.095 30.300 -0.031 0.000 1.663 73 R HN 0.228 nan 8.270 nan 0.000 0.451 74 I N 1.737 122.287 120.570 -0.033 0.000 2.523 74 I HA 0.360 4.530 4.170 -0.000 0.000 0.281 74 I C 0.972 177.065 176.117 -0.041 0.000 1.126 74 I CA -0.018 61.266 61.300 -0.027 0.000 1.187 74 I CB -0.054 37.933 38.000 -0.021 0.000 1.478 74 I HN 0.981 nan 8.210 nan 0.000 0.522 75 G N 5.263 114.043 108.800 -0.033 0.000 2.394 75 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.215 75 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.215 75 G C 0.829 175.717 174.900 -0.020 0.000 1.165 75 G CA -0.330 44.748 45.100 -0.035 0.000 0.784 75 G HN 0.667 nan 8.290 nan 0.000 0.535 76 R N 0.538 121.033 120.500 -0.008 0.000 2.839 76 R HA 0.028 4.368 4.340 -0.000 0.000 0.261 76 R C -0.263 176.035 176.300 -0.004 0.000 0.824 76 R CA 0.550 56.648 56.100 -0.003 0.000 1.091 76 R CB -0.277 30.024 30.300 0.002 0.000 0.908 76 R HN 0.406 nan 8.270 nan 0.000 0.408 77 R N 1.369 121.867 120.500 -0.003 0.000 2.766 77 R HA 0.554 4.894 4.340 -0.000 0.000 0.270 77 R C -1.535 174.766 176.300 0.001 0.000 1.035 77 R CA -0.942 55.156 56.100 -0.003 0.000 0.911 77 R CB 0.768 31.054 30.300 -0.023 0.000 1.243 77 R HN 0.716 nan 8.270 nan 0.000 0.460 78 S N -0.641 115.064 115.700 0.008 0.000 2.511 78 S HA 0.380 4.850 4.470 -0.000 0.000 0.233 78 S C -0.964 173.648 174.600 0.019 0.000 1.104 78 S CA -1.025 57.187 58.200 0.019 0.000 1.129 78 S CB 0.611 63.840 63.200 0.049 0.000 1.159 78 S HN 0.476 nan 8.310 nan 0.000 0.451 79 D N 1.885 122.244 120.400 -0.069 0.000 2.232 79 D HA 0.328 4.968 4.640 -0.000 0.000 0.242 79 D C 0.103 176.395 176.300 -0.014 0.000 1.330 79 D CA 0.430 54.300 54.000 -0.216 0.000 0.954 79 D CB 0.349 40.974 40.800 -0.291 0.000 1.202 79 D HN 0.743 nan 8.370 nan 0.000 0.530 80 W N -1.064 120.245 121.300 0.015 0.000 3.107 80 W HA 0.599 5.259 4.660 -0.000 0.000 0.331 80 W C -1.175 175.357 176.519 0.020 0.000 1.204 80 W CA -1.291 56.065 57.345 0.017 0.000 1.184 80 W CB 0.819 30.288 29.460 0.015 0.000 1.421 80 W HN 0.025 nan 8.180 nan 0.000 0.544 81 K N 2.615 123.142 120.400 0.211 0.000 2.541 81 K HA 0.392 4.711 4.320 -0.000 0.000 0.250 81 K C -0.402 176.281 176.600 0.138 0.000 0.950 81 K CA -0.825 55.563 56.287 0.168 0.000 0.805 81 K CB 1.080 33.647 32.500 0.112 0.000 1.166 81 K HN 0.495 nan 8.250 nan 0.000 0.430 82 K N 1.801 122.283 120.400 0.136 0.000 2.393 82 K HA 0.400 4.720 4.320 -0.000 0.000 0.264 82 K C -0.535 176.118 176.600 0.089 0.000 0.979 82 K CA 0.184 56.523 56.287 0.086 0.000 0.893 82 K CB 0.132 32.662 32.500 0.049 0.000 0.967 82 K HN 0.523 nan 8.250 nan 0.000 0.521 83 A N 0.488 123.337 122.820 0.048 0.000 2.486 83 A HA 0.515 4.835 4.320 -0.000 0.000 0.300 83 A C -1.679 175.933 177.584 0.047 0.000 1.048 83 A CA -0.913 51.185 52.037 0.102 0.000 0.696 83 A CB 0.694 19.739 19.000 0.075 0.000 1.278 83 A HN 0.528 nan 8.150 nan 0.000 0.405 84 Y N 0.721 121.011 120.300 -0.016 0.000 2.393 84 Y HA 0.408 4.958 4.550 -0.000 0.000 0.338 84 Y C 0.525 176.397 175.900 -0.048 0.000 1.029 84 Y CA 0.058 58.138 58.100 -0.034 0.000 1.239 84 Y CB 1.602 40.046 38.460 -0.027 0.000 1.170 84 Y HN 0.454 nan 8.280 nan 0.000 0.515 85 V N 5.937 125.850 119.914 -0.000 0.000 2.327 85 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 85 V C -0.030 176.028 176.094 -0.061 0.000 1.019 85 V CA -0.459 61.818 62.300 -0.039 0.000 0.814 85 V CB 0.222 31.981 31.823 -0.107 0.000 1.040 85 V HN 0.913 nan 8.190 nan 0.000 0.440 86 T N 4.678 119.223 114.554 -0.015 0.000 2.726 86 T HA 0.638 4.988 4.350 -0.000 0.000 0.294 86 T C -0.445 174.225 174.700 -0.050 0.000 1.013 86 T CA -0.410 61.675 62.100 -0.026 0.000 0.996 86 T CB 1.141 70.009 68.868 0.000 0.000 1.016 86 T HN 0.423 nan 8.240 nan 0.000 0.529 87 L N 0.646 121.840 121.223 -0.049 0.000 2.381 87 L HA 0.508 4.848 4.340 -0.000 0.000 0.274 87 L C 0.245 177.096 176.870 -0.031 0.000 0.988 87 L CA -0.793 54.017 54.840 -0.049 0.000 0.824 87 L CB 1.685 43.704 42.059 -0.066 0.000 1.263 87 L HN 0.762 nan 8.230 nan 0.000 0.410 88 K N 1.108 121.490 120.400 -0.029 0.000 2.397 88 K HA 0.003 4.323 4.320 -0.000 0.000 0.265 88 K C 0.131 176.720 176.600 -0.019 0.000 0.982 88 K CA -0.298 55.978 56.287 -0.018 0.000 0.931 88 K CB 0.584 33.078 32.500 -0.010 0.000 0.943 88 K HN 0.625 nan 8.250 nan 0.000 0.501 89 E N 1.368 121.560 120.200 -0.014 0.000 2.562 89 E HA -0.015 4.335 4.350 -0.000 0.000 0.241 89 E C -0.095 176.499 176.600 -0.009 0.000 1.136 89 E CA 0.985 57.378 56.400 -0.012 0.000 0.952 89 E CB -0.264 29.431 29.700 -0.008 0.000 0.975 89 E HN 0.684 nan 8.360 nan 0.000 0.494 90 G N 3.387 112.180 108.800 -0.012 0.000 3.504 90 G HA2 0.124 4.084 3.960 -0.000 0.000 0.157 90 G HA3 0.124 4.084 3.960 -0.000 0.000 0.157 90 G C -0.862 174.035 174.900 -0.005 0.000 1.245 90 G CA -0.155 44.943 45.100 -0.005 0.000 1.410 90 G HN 0.467 nan 8.290 nan 0.000 0.731 91 Q N 0.887 120.683 119.800 -0.006 0.000 2.372 91 Q HA 0.491 4.831 4.340 -0.000 0.000 0.273 91 Q C -1.241 174.742 176.000 -0.029 0.000 1.078 91 Q CA -0.698 55.102 55.803 -0.004 0.000 0.806 91 Q CB 1.430 30.180 28.738 0.021 0.000 1.332 91 Q HN 0.573 nan 8.270 nan 0.000 0.435 92 N N 5.486 124.160 118.700 -0.043 0.000 2.549 92 N HA 0.126 4.866 4.740 -0.000 0.000 0.267 92 N C 0.280 175.712 175.510 -0.130 0.000 1.182 92 N CA -0.203 52.788 53.050 -0.098 0.000 1.019 92 N CB 0.134 38.564 38.487 -0.096 0.000 1.380 92 N HN 0.734 nan 8.380 nan 0.000 0.505 93 L N -1.774 119.368 121.223 -0.136 0.000 4.044 93 L HA -0.393 3.946 4.340 -0.000 0.000 0.452 93 L C 0.128 176.986 176.870 -0.019 0.000 1.107 93 L CA 1.839 56.624 54.840 -0.092 0.000 0.957 93 L CB -2.852 39.028 42.059 -0.298 0.000 1.850 93 L HN 0.785 nan 8.230 nan 0.000 1.040 94 D N -1.261 119.189 120.400 0.083 0.000 2.884 94 D HA -0.284 4.356 4.640 -0.000 0.000 0.186 94 D C 0.606 177.106 176.300 0.333 0.000 1.520 94 D CA 2.794 56.939 54.000 0.242 0.000 1.997 94 D CB -1.196 39.847 40.800 0.405 0.000 1.362 94 D HN 0.711 nan 8.370 nan 0.000 0.474 95 F N -0.872 119.113 119.950 0.058 0.000 2.270 95 F HA 0.594 5.121 4.527 -0.000 0.000 0.188 95 F C 0.665 176.485 175.800 0.032 0.000 1.376 95 F CA -0.348 57.678 58.000 0.044 0.000 1.212 95 F CB -0.640 38.391 39.000 0.052 0.000 1.917 95 F HN -0.192 nan 8.300 nan 0.000 0.156 96 V N 2.436 122.359 119.914 0.014 0.000 3.393 96 V HA 0.202 4.322 4.120 -0.000 0.000 0.277 96 V C 0.419 176.442 176.094 -0.117 0.000 1.257 96 V CA 1.215 63.476 62.300 -0.066 0.000 1.316 96 V CB -2.048 29.634 31.823 -0.235 0.000 0.755 96 V HN 1.416 nan 8.190 nan 0.000 0.370 97 G N 3.285 112.061 108.800 -0.039 0.000 2.404 97 G HA2 0.566 4.526 3.960 -0.000 0.000 0.253 97 G HA3 0.566 4.526 3.960 -0.000 0.000 0.253 97 G C -0.020 174.874 174.900 -0.010 0.000 1.253 97 G CA 0.002 45.068 45.100 -0.057 0.000 0.917 97 G HN 1.171 nan 8.290 nan 0.000 0.480 98 G N 0.000 108.793 108.800 -0.012 0.000 5.446 98 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 98 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 98 G CA 0.000 45.102 45.100 0.003 0.000 0.502 98 G HN 0.000 nan 8.290 nan 0.000 0.925