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 2dt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTGMFSLGR TYLFRVPEGE ELLTYIKNFC KKEGIETAII NGIGTLKNPK DATA SEQUENCE IGYFLEEKKE YKVIPLKGSY ELISLIGNVS LKDGEPFVHA HVSLGNEEGI DATA SEQUENCE VFGGHLVEGE VFVAEIFLQE LKGEKIERKP TKYGLALWEE LKL 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 V N 3.505 123.412 119.914 -0.012 0.000 2.508 2 V HA 0.286 4.406 4.120 -0.000 0.000 0.281 2 V C 1.238 177.309 176.094 -0.040 0.000 1.041 2 V CA 0.876 63.164 62.300 -0.018 0.000 1.016 2 V CB 0.790 32.626 31.823 0.022 0.000 0.984 2 V HN 1.048 nan 8.190 nan 0.000 0.478 3 T N 0.124 114.624 114.554 -0.091 0.000 2.969 3 T HA 0.268 4.618 4.350 -0.000 0.000 0.250 3 T C 1.483 176.117 174.700 -0.110 0.000 1.021 3 T CA 0.820 62.860 62.100 -0.101 0.000 1.003 3 T CB 0.480 69.267 68.868 -0.135 0.000 1.040 3 T HN 1.460 nan 8.240 nan 0.000 0.492 4 G N 1.781 110.487 108.800 -0.157 0.000 2.189 4 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.267 4 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.267 4 G C -0.036 174.747 174.900 -0.195 0.000 0.975 4 G CA 0.552 45.608 45.100 -0.075 0.000 0.644 4 G HN 0.801 nan 8.290 nan 0.000 0.537 5 M N 0.078 119.412 119.600 -0.443 0.000 2.238 5 M HA 0.766 5.246 4.480 -0.000 0.000 0.350 5 M C -0.871 175.004 176.300 -0.710 0.000 1.138 5 M CA -0.669 54.427 55.300 -0.341 0.000 1.040 5 M CB 0.602 33.093 32.600 -0.182 0.000 1.639 5 M HN 0.017 nan 8.290 nan 0.000 0.451 6 F N 1.028 120.964 119.950 -0.024 0.000 2.629 6 F HA 0.554 5.081 4.527 -0.000 0.000 0.316 6 F C 0.104 175.898 175.800 -0.009 0.000 1.081 6 F CA -0.715 57.270 58.000 -0.024 0.000 0.954 6 F CB 2.168 41.147 39.000 -0.035 0.000 1.337 6 F HN 0.612 nan 8.300 nan 0.000 0.474 7 S N 0.862 116.675 115.700 0.188 0.000 2.654 7 S HA 0.724 5.194 4.470 -0.000 0.000 0.283 7 S C -0.820 173.849 174.600 0.115 0.000 1.180 7 S CA -0.842 57.426 58.200 0.114 0.000 1.021 7 S CB 1.046 64.288 63.200 0.070 0.000 1.018 7 S HN 0.557 nan 8.310 nan 0.000 0.532 8 L N 2.682 123.953 121.223 0.081 0.000 2.315 8 L HA 0.452 4.792 4.340 -0.000 0.000 0.283 8 L C 1.247 178.146 176.870 0.049 0.000 1.089 8 L CA -0.319 54.561 54.840 0.067 0.000 0.833 8 L CB 0.249 42.346 42.059 0.064 0.000 1.170 8 L HN 1.040 nan 8.230 nan 0.000 0.442 9 G N 3.743 112.570 108.800 0.045 0.000 2.783 9 G HA2 0.320 4.280 3.960 -0.000 0.000 0.182 9 G HA3 0.320 4.280 3.960 -0.000 0.000 0.182 9 G C 0.005 174.912 174.900 0.012 0.000 1.516 9 G CA -0.728 44.393 45.100 0.034 0.000 1.079 9 G HN 0.521 nan 8.290 nan 0.000 0.573 10 R N -0.561 119.946 120.500 0.011 0.000 2.643 10 R HA 0.398 4.738 4.340 -0.000 0.000 0.270 10 R C -0.544 175.676 176.300 -0.133 0.000 1.061 10 R CA 0.401 56.443 56.100 -0.097 0.000 1.107 10 R CB 0.489 30.735 30.300 -0.089 0.000 0.999 10 R HN 0.327 nan 8.270 nan 0.000 0.460 11 T N 2.515 116.874 114.554 -0.325 0.000 2.841 11 T HA 0.494 4.844 4.350 -0.000 0.000 0.283 11 T C -1.182 173.299 174.700 -0.365 0.000 1.000 11 T CA -0.622 61.349 62.100 -0.216 0.000 0.977 11 T CB 0.711 69.556 68.868 -0.038 0.000 0.979 11 T HN 0.355 nan 8.240 nan 0.000 0.446 12 Y N 1.369 121.642 120.300 -0.045 0.000 2.553 12 Y HA 0.758 5.308 4.550 -0.000 0.000 0.347 12 Y C -0.816 175.091 175.900 0.011 0.000 1.019 12 Y CA -1.389 56.774 58.100 0.106 0.000 1.032 12 Y CB 1.873 40.530 38.460 0.328 0.000 1.284 12 Y HN 0.458 nan 8.280 nan 0.000 0.466 13 L N 4.620 126.006 121.223 0.272 0.000 2.516 13 L HA 0.742 5.082 4.340 -0.000 0.000 0.267 13 L C -1.828 175.106 176.870 0.107 0.000 0.957 13 L CA -0.826 54.053 54.840 0.065 0.000 0.860 13 L CB 1.074 43.226 42.059 0.155 0.000 1.265 13 L HN 0.537 nan 8.230 nan 0.000 0.403 14 F N 1.911 121.880 119.950 0.032 0.000 2.693 14 F HA 0.664 5.191 4.527 -0.000 0.000 0.309 14 F C -0.964 174.802 175.800 -0.057 0.000 1.129 14 F CA -1.159 56.840 58.000 -0.002 0.000 0.948 14 F CB 1.323 40.319 39.000 -0.006 0.000 1.315 14 F HN 0.499 nan 8.300 nan 0.000 0.447 15 R N 1.812 122.421 120.500 0.181 0.000 2.265 15 R HA 0.719 5.059 4.340 -0.000 0.000 0.319 15 R C -1.572 174.745 176.300 0.028 0.000 1.006 15 R CA -0.668 55.459 56.100 0.045 0.000 0.880 15 R CB 1.476 31.767 30.300 -0.016 0.000 1.077 15 R HN 0.732 nan 8.270 nan 0.000 0.454 16 V N 7.357 127.198 119.914 -0.122 0.000 2.555 16 V HA 0.209 4.328 4.120 -0.000 0.000 0.286 16 V C -1.894 174.020 176.094 -0.300 0.000 1.044 16 V CA -1.638 60.391 62.300 -0.451 0.000 1.026 16 V CB 1.083 32.561 31.823 -0.575 0.000 0.981 16 V HN 0.830 nan 8.190 nan 0.000 0.480 17 P HA 0.023 nan 4.420 nan 0.000 0.266 17 P C 0.052 177.283 177.300 -0.116 0.000 1.195 17 P CA -0.056 62.968 63.100 -0.127 0.000 0.768 17 P CB 0.390 32.063 31.700 -0.045 0.000 0.838 18 E N 2.009 122.151 120.200 -0.097 0.000 2.502 18 E HA 0.063 4.413 4.350 -0.000 0.000 0.261 18 E C 1.107 177.706 176.600 -0.001 0.000 0.974 18 E CA 1.020 57.388 56.400 -0.053 0.000 0.936 18 E CB -0.468 29.203 29.700 -0.049 0.000 0.926 18 E HN 0.768 nan 8.360 nan 0.000 0.459 19 G N 3.509 112.326 108.800 0.029 0.000 2.195 19 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 19 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 19 G C 0.137 175.053 174.900 0.027 0.000 0.984 19 G CA 0.238 45.359 45.100 0.036 0.000 0.633 19 G HN 0.591 nan 8.290 nan 0.000 0.525 20 E N 0.796 121.003 120.200 0.012 0.000 2.392 20 E HA 0.292 4.641 4.350 -0.000 0.000 0.259 20 E C 0.064 176.681 176.600 0.029 0.000 1.108 20 E CA -0.284 56.137 56.400 0.036 0.000 0.916 20 E CB 0.802 30.522 29.700 0.032 0.000 0.989 20 E HN 0.354 nan 8.360 nan 0.000 0.432 21 E N 2.413 122.642 120.200 0.048 0.000 2.167 21 E HA 0.006 4.356 4.350 -0.000 0.000 0.284 21 E C 0.746 177.374 176.600 0.047 0.000 1.016 21 E CA -0.387 56.030 56.400 0.029 0.000 0.817 21 E CB 1.078 30.790 29.700 0.020 0.000 1.080 21 E HN 0.325 nan 8.360 nan 0.000 0.397 22 L N 5.878 127.111 121.223 0.017 0.000 2.013 22 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 22 L C 1.973 178.879 176.870 0.061 0.000 1.073 22 L CA 1.887 56.744 54.840 0.027 0.000 0.753 22 L CB -0.505 41.547 42.059 -0.012 0.000 0.890 22 L HN 0.719 nan 8.230 nan 0.000 0.432 23 L N -1.558 119.669 121.223 0.007 0.000 2.046 23 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 23 L C 2.338 179.212 176.870 0.008 0.000 1.077 23 L CA 1.725 56.554 54.840 -0.018 0.000 0.747 23 L CB -1.106 40.904 42.059 -0.083 0.000 0.896 23 L HN 0.283 nan 8.230 nan 0.000 0.432 24 T N -1.207 113.363 114.554 0.026 0.000 2.708 24 T HA -0.276 4.074 4.350 -0.000 0.000 0.266 24 T C 1.707 176.447 174.700 0.068 0.000 1.037 24 T CA 1.673 63.794 62.100 0.034 0.000 1.146 24 T CB -0.414 68.477 68.868 0.037 0.000 0.865 24 T HN 0.348 nan 8.240 nan 0.000 0.435 25 Y N 1.358 121.655 120.300 -0.006 0.000 2.181 25 Y HA -0.091 4.459 4.550 -0.000 0.000 0.288 25 Y C 2.042 177.956 175.900 0.022 0.000 1.146 25 Y CA 1.114 59.215 58.100 0.003 0.000 1.164 25 Y CB -0.365 38.096 38.460 0.000 0.000 0.982 25 Y HN 0.156 nan 8.280 nan 0.000 0.515 26 I N 0.439 121.143 120.570 0.224 0.000 2.252 26 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 26 I C 2.548 178.708 176.117 0.070 0.000 1.102 26 I CA 1.689 63.085 61.300 0.161 0.000 1.385 26 I CB -0.445 37.643 38.000 0.146 0.000 1.064 26 I HN 0.177 nan 8.210 nan 0.000 0.414 27 K N 1.121 121.533 120.400 0.020 0.000 2.032 27 K HA -0.227 4.093 4.320 -0.000 0.000 0.209 27 K C 1.954 178.528 176.600 -0.043 0.000 1.048 27 K CA 1.857 58.140 56.287 -0.007 0.000 0.927 27 K CB -0.053 32.435 32.500 -0.021 0.000 0.712 27 K HN 0.231 nan 8.250 nan 0.000 0.441 28 N N 0.300 118.947 118.700 -0.089 0.000 2.188 28 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 28 N C 1.578 176.957 175.510 -0.218 0.000 1.018 28 N CA 1.104 54.066 53.050 -0.147 0.000 0.858 28 N CB -0.424 37.965 38.487 -0.164 0.000 0.989 28 N HN 0.229 nan 8.380 nan 0.000 0.426 29 F N 1.603 121.277 119.950 -0.460 0.000 2.069 29 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 29 F C 2.304 177.907 175.800 -0.328 0.000 1.113 29 F CA 1.396 59.092 58.000 -0.507 0.000 1.214 29 F CB -0.523 38.083 39.000 -0.657 0.000 0.978 29 F HN 0.005 nan 8.300 nan 0.000 0.474 30 C N 1.065 120.278 119.300 -0.145 0.000 2.425 30 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 30 C C 2.670 177.532 174.990 -0.214 0.000 1.280 30 C CA 1.184 60.090 59.018 -0.186 0.000 1.744 30 C CB -1.158 26.579 27.740 -0.004 0.000 1.989 30 C HN 0.477 nan 8.230 nan 0.000 0.491 31 K N 1.014 121.316 120.400 -0.163 0.000 2.057 31 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 31 K C 2.119 178.612 176.600 -0.179 0.000 1.049 31 K CA 1.450 57.657 56.287 -0.134 0.000 0.931 31 K CB -0.210 32.233 32.500 -0.095 0.000 0.714 31 K HN 0.231 nan 8.250 nan 0.000 0.440 32 K N 1.608 121.856 120.400 -0.253 0.000 2.057 32 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 32 K C 1.661 178.088 176.600 -0.289 0.000 1.049 32 K CA 1.562 57.692 56.287 -0.262 0.000 0.931 32 K CB 0.014 32.328 32.500 -0.311 0.000 0.714 32 K HN 0.032 nan 8.250 nan 0.000 0.440 33 E N -0.603 119.338 120.200 -0.431 0.000 2.481 33 E HA 0.063 4.413 4.350 -0.000 0.000 0.195 33 E C 0.573 177.055 176.600 -0.196 0.000 1.047 33 E CA 0.798 56.978 56.400 -0.367 0.000 0.867 33 E CB -0.018 29.309 29.700 -0.622 0.000 0.858 33 E HN 0.521 nan 8.360 nan 0.000 0.513 34 G N 2.144 110.843 108.800 -0.168 0.000 2.246 34 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.273 34 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.273 34 G C 0.166 175.025 174.900 -0.068 0.000 1.055 34 G CA 0.217 45.260 45.100 -0.094 0.000 0.851 34 G HN 0.238 nan 8.290 nan 0.000 0.500 35 I N -0.173 120.344 120.570 -0.090 0.000 2.365 35 I HA 0.299 4.469 4.170 -0.000 0.000 0.291 35 I C 1.244 177.351 176.117 -0.017 0.000 1.004 35 I CA -0.486 60.791 61.300 -0.038 0.000 1.311 35 I CB 1.233 39.213 38.000 -0.033 0.000 1.401 35 I HN 0.210 nan 8.210 nan 0.000 0.491 36 E N 2.811 123.009 120.200 -0.004 0.000 2.290 36 E HA 0.118 4.468 4.350 -0.000 0.000 0.199 36 E C -0.182 176.417 176.600 -0.002 0.000 0.912 36 E CA 0.557 56.961 56.400 0.006 0.000 0.924 36 E CB 0.768 30.470 29.700 0.003 0.000 0.901 36 E HN 0.569 nan 8.360 nan 0.000 0.487 37 T N 0.909 115.438 114.554 -0.042 0.000 2.848 37 T HA 0.702 5.052 4.350 -0.000 0.000 0.285 37 T C -0.855 173.787 174.700 -0.097 0.000 0.995 37 T CA -0.543 61.489 62.100 -0.113 0.000 0.970 37 T CB 1.911 70.614 68.868 -0.275 0.000 0.976 37 T HN 0.171 nan 8.240 nan 0.000 0.441 38 A N 2.325 125.104 122.820 -0.069 0.000 2.564 38 A HA 0.867 5.187 4.320 -0.000 0.000 0.291 38 A C -1.835 175.744 177.584 -0.008 0.000 1.102 38 A CA -0.929 51.086 52.037 -0.035 0.000 0.660 38 A CB 0.874 19.888 19.000 0.023 0.000 1.283 38 A HN 0.935 nan 8.150 nan 0.000 0.430 39 I N -0.938 119.632 120.570 -0.000 0.000 2.646 39 I HA 0.879 5.049 4.170 -0.000 0.000 0.299 39 I C -0.491 175.643 176.117 0.029 0.000 1.036 39 I CA -0.765 60.562 61.300 0.045 0.000 1.074 39 I CB 1.793 39.838 38.000 0.074 0.000 1.258 39 I HN 0.778 nan 8.210 nan 0.000 0.430 40 I N 1.892 122.497 120.570 0.058 0.000 2.828 40 I HA 0.835 5.005 4.170 -0.000 0.000 0.302 40 I C -1.464 174.707 176.117 0.091 0.000 1.101 40 I CA -0.747 60.579 61.300 0.043 0.000 1.031 40 I CB 2.319 40.328 38.000 0.015 0.000 1.231 40 I HN 0.902 nan 8.210 nan 0.000 0.427 41 N N 2.376 121.141 118.700 0.109 0.000 2.484 41 N HA 0.884 5.624 4.740 -0.000 0.000 0.269 41 N C -1.001 174.532 175.510 0.038 0.000 1.237 41 N CA -0.289 52.814 53.050 0.087 0.000 0.838 41 N CB 2.244 40.792 38.487 0.103 0.000 1.593 41 N HN 1.190 nan 8.380 nan 0.000 0.485 42 G N -0.555 108.246 108.800 0.002 0.000 2.441 42 G HA2 0.584 4.544 3.960 -0.000 0.000 0.294 42 G HA3 0.584 4.544 3.960 -0.000 0.000 0.294 42 G C -1.512 173.374 174.900 -0.024 0.000 1.393 42 G CA -0.502 44.579 45.100 -0.032 0.000 0.796 42 G HN 1.082 nan 8.290 nan 0.000 0.494 43 I N -2.941 117.608 120.570 -0.035 0.000 3.279 43 I HA 1.022 5.192 4.170 -0.000 0.000 0.315 43 I C 0.410 176.514 176.117 -0.021 0.000 1.187 43 I CA -0.538 60.752 61.300 -0.018 0.000 0.953 43 I CB 1.968 39.959 38.000 -0.015 0.000 1.279 43 I HN 1.818 nan 8.210 nan 0.000 0.465 44 G N 1.209 110.011 108.800 0.004 0.000 2.470 44 G HA2 0.323 4.283 3.960 -0.000 0.000 0.145 44 G HA3 0.323 4.283 3.960 -0.000 0.000 0.145 44 G C -1.150 173.788 174.900 0.063 0.000 1.223 44 G CA -0.077 45.032 45.100 0.014 0.000 1.058 44 G HN 0.804 nan 8.290 nan 0.000 0.469 45 T N 0.774 115.388 114.554 0.100 0.000 3.032 45 T HA 0.638 4.988 4.350 -0.000 0.000 0.312 45 T C -0.607 174.188 174.700 0.158 0.000 1.078 45 T CA -0.351 61.844 62.100 0.159 0.000 1.028 45 T CB 1.358 70.387 68.868 0.268 0.000 1.091 45 T HN 0.568 nan 8.240 nan 0.000 0.457 46 L N 2.587 123.885 121.223 0.125 0.000 2.330 46 L HA 0.646 4.986 4.340 -0.000 0.000 0.271 46 L C 0.029 176.959 176.870 0.100 0.000 1.013 46 L CA -1.076 53.821 54.840 0.095 0.000 0.816 46 L CB 1.769 43.853 42.059 0.040 0.000 1.287 46 L HN 0.335 nan 8.230 nan 0.000 0.435 47 K N 1.904 122.345 120.400 0.068 0.000 2.221 47 K HA 0.322 4.641 4.320 -0.000 0.000 0.258 47 K C -0.557 176.056 176.600 0.023 0.000 0.944 47 K CA -0.778 55.536 56.287 0.044 0.000 0.823 47 K CB 1.239 33.748 32.500 0.016 0.000 1.113 47 K HN 0.556 nan 8.250 nan 0.000 0.431 48 N N 1.385 120.102 118.700 0.029 0.000 2.714 48 N HA -0.126 4.613 4.740 -0.000 0.000 0.252 48 N C -2.529 172.945 175.510 -0.061 0.000 1.014 48 N CA 0.453 53.496 53.050 -0.012 0.000 0.735 48 N CB -1.419 37.059 38.487 -0.015 0.000 0.924 48 N HN 0.491 nan 8.380 nan 0.000 0.540 49 P HA 0.103 nan 4.420 nan 0.000 0.271 49 P C -0.117 177.076 177.300 -0.179 0.000 1.216 49 P CA 0.383 63.395 63.100 -0.148 0.000 0.776 49 P CB 0.906 32.493 31.700 -0.189 0.000 0.881 50 K N 3.191 123.499 120.400 -0.153 0.000 2.235 50 K HA 0.541 4.861 4.320 -0.000 0.000 0.266 50 K C 0.282 176.773 176.600 -0.180 0.000 0.980 50 K CA -0.771 55.428 56.287 -0.147 0.000 0.849 50 K CB 1.270 33.705 32.500 -0.109 0.000 1.098 50 K HN 0.496 nan 8.250 nan 0.000 0.445 51 I N -1.815 118.664 120.570 -0.153 0.000 2.797 51 I HA 0.752 4.921 4.170 -0.000 0.000 0.307 51 I C -0.084 175.993 176.117 -0.066 0.000 1.033 51 I CA -1.025 60.185 61.300 -0.149 0.000 1.071 51 I CB 2.169 40.111 38.000 -0.098 0.000 1.255 51 I HN 0.538 nan 8.210 nan 0.000 0.445 52 G N 2.154 110.927 108.800 -0.044 0.000 2.542 52 G HA2 0.552 4.512 3.960 -0.000 0.000 0.311 52 G HA3 0.552 4.512 3.960 -0.000 0.000 0.311 52 G C -2.289 172.847 174.900 0.393 0.000 1.298 52 G CA -0.521 44.674 45.100 0.160 0.000 0.973 52 G HN 0.690 nan 8.290 nan 0.000 0.487 53 Y N 2.469 122.992 120.300 0.371 0.000 2.331 53 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 53 Y C -1.012 175.101 175.900 0.355 0.000 0.960 53 Y CA -1.583 56.717 58.100 0.335 0.000 1.130 53 Y CB 1.410 39.977 38.460 0.178 0.000 1.164 53 Y HN 0.478 nan 8.280 nan 0.000 0.458 54 F N 6.895 126.632 119.950 -0.354 0.000 2.456 54 F HA 0.392 4.918 4.527 -0.000 0.000 0.358 54 F C -0.952 174.592 175.800 -0.426 0.000 1.095 54 F CA -0.406 57.258 58.000 -0.560 0.000 1.216 54 F CB 0.513 39.075 39.000 -0.731 0.000 1.125 54 F HN 0.450 nan 8.300 nan 0.000 0.549 55 L N 7.017 127.761 121.223 -0.799 0.000 2.283 55 L HA 0.228 4.567 4.340 -0.000 0.000 0.281 55 L C 1.213 177.654 176.870 -0.714 0.000 1.033 55 L CA -0.219 54.327 54.840 -0.491 0.000 0.848 55 L CB 1.207 43.114 42.059 -0.254 0.000 1.226 55 L HN 0.748 nan 8.230 nan 0.000 0.429 56 E N 2.130 122.102 120.200 -0.380 0.000 2.077 56 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 56 E C 1.274 177.797 176.600 -0.130 0.000 0.989 56 E CA 1.529 57.828 56.400 -0.168 0.000 0.800 56 E CB 0.369 30.083 29.700 0.024 0.000 0.746 56 E HN 0.714 nan 8.360 nan 0.000 0.452 57 E N 0.102 120.235 120.200 -0.111 0.000 2.150 57 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 57 E C 1.828 178.370 176.600 -0.096 0.000 0.985 57 E CA 0.890 57.248 56.400 -0.069 0.000 0.814 57 E CB 0.113 29.788 29.700 -0.042 0.000 0.752 57 E HN 0.145 nan 8.360 nan 0.000 0.466 58 K N 0.413 120.714 120.400 -0.165 0.000 2.426 58 K HA 0.062 4.382 4.320 -0.000 0.000 0.193 58 K C 0.053 176.536 176.600 -0.195 0.000 1.028 58 K CA 0.123 56.316 56.287 -0.157 0.000 1.047 58 K CB 0.336 32.744 32.500 -0.154 0.000 0.821 58 K HN -0.025 nan 8.250 nan 0.000 0.513 59 K N 1.811 122.032 120.400 -0.297 0.000 3.077 59 K HA -0.229 4.091 4.320 -0.000 0.000 0.264 59 K C -0.460 176.005 176.600 -0.224 0.000 1.008 59 K CA 1.175 57.338 56.287 -0.207 0.000 0.740 59 K CB -1.577 30.927 32.500 0.008 0.000 1.273 59 K HN 0.609 nan 8.250 nan 0.000 0.477 60 E N -1.324 118.531 120.200 -0.574 0.000 2.437 60 E HA 0.359 4.708 4.350 -0.000 0.000 0.280 60 E C -1.208 175.145 176.600 -0.412 0.000 1.044 60 E CA -1.145 55.102 56.400 -0.255 0.000 0.826 60 E CB 0.766 30.433 29.700 -0.054 0.000 1.358 60 E HN 0.050 nan 8.360 nan 0.000 0.459 61 Y N 1.015 121.351 120.300 0.061 0.000 2.299 61 Y HA 0.253 4.803 4.550 -0.000 0.000 0.326 61 Y C 0.591 176.538 175.900 0.078 0.000 1.164 61 Y CA -0.289 57.887 58.100 0.126 0.000 1.234 61 Y CB 1.414 40.024 38.460 0.250 0.000 1.219 61 Y HN 0.399 nan 8.280 nan 0.000 0.497 62 K N 2.799 123.370 120.400 0.284 0.000 2.258 62 K HA 0.465 4.785 4.320 -0.000 0.000 0.284 62 K C -1.514 175.222 176.600 0.226 0.000 1.051 62 K CA -0.334 56.077 56.287 0.207 0.000 0.923 62 K CB 0.505 33.128 32.500 0.204 0.000 1.046 62 K HN 0.502 nan 8.250 nan 0.000 0.474 63 V N 6.860 126.860 119.914 0.144 0.000 2.370 63 V HA 0.334 4.453 4.120 -0.000 0.000 0.279 63 V C -0.027 176.096 176.094 0.050 0.000 1.029 63 V CA -0.713 61.642 62.300 0.092 0.000 0.870 63 V CB 1.200 33.061 31.823 0.063 0.000 0.984 63 V HN 0.692 nan 8.190 nan 0.000 0.451 64 I N 7.841 128.426 120.570 0.025 0.000 2.359 64 I HA 0.353 4.523 4.170 -0.000 0.000 0.284 64 I C -2.351 173.730 176.117 -0.060 0.000 1.018 64 I CA -1.861 59.435 61.300 -0.007 0.000 1.173 64 I CB 2.085 40.090 38.000 0.009 0.000 1.326 64 I HN 0.426 nan 8.210 nan 0.000 0.462 65 P HA 0.318 nan 4.420 nan 0.000 0.291 65 P C -0.593 176.637 177.300 -0.116 0.000 1.340 65 P CA -0.198 62.852 63.100 -0.082 0.000 0.799 65 P CB 0.810 32.480 31.700 -0.049 0.000 0.917 66 L N 3.621 124.733 121.223 -0.185 0.000 2.439 66 L HA 0.487 4.827 4.340 -0.000 0.000 0.259 66 L C 1.062 177.881 176.870 -0.084 0.000 1.129 66 L CA -0.614 54.090 54.840 -0.227 0.000 0.803 66 L CB 0.635 42.343 42.059 -0.584 0.000 1.161 66 L HN 0.194 nan 8.230 nan 0.000 0.462 67 K N 0.681 121.100 120.400 0.031 0.000 2.371 67 K HA 0.660 4.980 4.320 -0.000 0.000 0.251 67 K C -0.128 176.544 176.600 0.119 0.000 0.934 67 K CA -0.279 56.040 56.287 0.052 0.000 0.798 67 K CB 2.129 34.633 32.500 0.007 0.000 1.204 67 K HN 0.817 nan 8.250 nan 0.000 0.427 68 G N 1.225 110.056 108.800 0.053 0.000 2.681 68 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 68 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 68 G C -0.775 174.150 174.900 0.041 0.000 1.353 68 G CA -0.849 44.249 45.100 -0.003 0.000 0.872 68 G HN 0.449 nan 8.290 nan 0.000 0.557 69 S N 0.091 115.746 115.700 -0.075 0.000 2.523 69 S HA 0.619 5.088 4.470 -0.000 0.000 0.275 69 S C -0.807 173.726 174.600 -0.111 0.000 1.281 69 S CA 0.034 58.196 58.200 -0.064 0.000 1.050 69 S CB 0.786 63.884 63.200 -0.170 0.000 0.937 69 S HN 0.526 nan 8.310 nan 0.000 0.492 70 Y N 1.161 121.435 120.300 -0.043 0.000 2.409 70 Y HA 0.285 4.835 4.550 -0.000 0.000 0.343 70 Y C 0.459 176.366 175.900 0.012 0.000 0.973 70 Y CA -1.014 57.077 58.100 -0.016 0.000 1.064 70 Y CB 0.997 39.444 38.460 -0.022 0.000 1.207 70 Y HN 0.491 nan 8.280 nan 0.000 0.452 71 E N 3.639 123.921 120.200 0.138 0.000 2.366 71 E HA 0.014 4.364 4.350 -0.000 0.000 0.266 71 E C -0.457 176.219 176.600 0.128 0.000 1.015 71 E CA -0.030 56.436 56.400 0.111 0.000 0.906 71 E CB 1.046 30.790 29.700 0.074 0.000 0.979 71 E HN 0.577 nan 8.360 nan 0.000 0.443 72 L N 5.822 127.102 121.223 0.094 0.000 2.356 72 L HA 0.128 4.468 4.340 -0.000 0.000 0.282 72 L C 1.109 178.009 176.870 0.050 0.000 1.132 72 L CA -0.073 54.807 54.840 0.067 0.000 0.923 72 L CB -0.009 42.076 42.059 0.043 0.000 1.278 72 L HN 0.597 nan 8.230 nan 0.000 0.436 73 I N 1.837 122.442 120.570 0.059 0.000 2.406 73 I HA -0.106 4.064 4.170 -0.000 0.000 0.249 73 I C 0.819 176.954 176.117 0.030 0.000 1.122 73 I CA 0.670 61.998 61.300 0.045 0.000 1.431 73 I CB 0.091 38.124 38.000 0.056 0.000 1.087 73 I HN 0.653 nan 8.210 nan 0.000 0.424 74 S N 0.263 115.982 115.700 0.032 0.000 2.536 74 S HA 0.641 5.111 4.470 -0.000 0.000 0.271 74 S C -1.018 173.596 174.600 0.023 0.000 1.134 74 S CA -0.817 57.398 58.200 0.024 0.000 0.897 74 S CB 2.293 65.509 63.200 0.026 0.000 1.094 74 S HN 0.132 nan 8.310 nan 0.000 0.473 75 L N 3.091 124.322 121.223 0.015 0.000 2.409 75 L HA 0.808 5.148 4.340 -0.000 0.000 0.272 75 L C -1.856 175.026 176.870 0.020 0.000 0.980 75 L CA -0.786 54.062 54.840 0.013 0.000 0.826 75 L CB 1.235 43.291 42.059 -0.004 0.000 1.268 75 L HN 0.890 nan 8.230 nan 0.000 0.407 76 I N 4.700 125.286 120.570 0.027 0.000 2.569 76 I HA 0.843 5.013 4.170 -0.000 0.000 0.290 76 I C 0.080 176.209 176.117 0.020 0.000 1.088 76 I CA -0.418 60.898 61.300 0.027 0.000 1.047 76 I CB 2.064 40.074 38.000 0.016 0.000 1.237 76 I HN 0.785 nan 8.210 nan 0.000 0.421 77 G N 4.268 113.089 108.800 0.035 0.000 2.428 77 G HA2 0.479 4.439 3.960 -0.000 0.000 0.305 77 G HA3 0.479 4.439 3.960 -0.000 0.000 0.305 77 G C -2.234 172.724 174.900 0.097 0.000 1.260 77 G CA -0.602 44.522 45.100 0.040 0.000 0.853 77 G HN 0.755 nan 8.290 nan 0.000 0.480 78 N N -2.229 116.559 118.700 0.146 0.000 2.708 78 N HA 0.640 5.380 4.740 -0.000 0.000 0.257 78 N C -1.587 174.051 175.510 0.213 0.000 1.373 78 N CA -0.749 52.421 53.050 0.201 0.000 0.843 78 N CB 2.113 40.807 38.487 0.345 0.000 1.503 78 N HN 0.599 nan 8.380 nan 0.000 0.504 79 V N 0.114 120.136 119.914 0.180 0.000 2.495 79 V HA 0.891 5.011 4.120 -0.000 0.000 0.298 79 V C -0.516 175.690 176.094 0.187 0.000 1.031 79 V CA -0.446 61.957 62.300 0.171 0.000 0.871 79 V CB 0.951 32.836 31.823 0.103 0.000 0.988 79 V HN 1.066 nan 8.190 nan 0.000 0.432 80 S N 3.799 119.658 115.700 0.265 0.000 2.565 80 S HA 0.675 5.144 4.470 -0.000 0.000 0.269 80 S C -1.135 173.605 174.600 0.234 0.000 1.153 80 S CA -0.815 57.519 58.200 0.223 0.000 0.835 80 S CB 1.623 65.041 63.200 0.363 0.000 1.122 80 S HN 0.760 nan 8.310 nan 0.000 0.462 81 L N 1.667 122.976 121.223 0.142 0.000 2.499 81 L HA 0.528 4.867 4.340 -0.000 0.000 0.273 81 L C 0.005 176.949 176.870 0.122 0.000 1.195 81 L CA 1.086 55.998 54.840 0.120 0.000 0.882 81 L CB 0.085 42.185 42.059 0.068 0.000 1.133 81 L HN 0.874 nan 8.230 nan 0.000 0.483 82 K N 4.040 124.494 120.400 0.091 0.000 2.565 82 K HA 0.241 4.561 4.320 -0.000 0.000 0.249 82 K C -0.914 175.683 176.600 -0.005 0.000 0.958 82 K CA -0.534 55.739 56.287 -0.022 0.000 0.806 82 K CB 0.995 33.341 32.500 -0.256 0.000 1.194 82 K HN 0.728 nan 8.250 nan 0.000 0.434 83 D N 3.358 123.748 120.400 -0.017 0.000 2.701 83 D HA -0.211 4.429 4.640 -0.000 0.000 0.235 83 D C 0.664 176.976 176.300 0.019 0.000 1.155 83 D CA 1.962 55.960 54.000 -0.003 0.000 0.649 83 D CB -1.122 39.670 40.800 -0.012 0.000 1.050 83 D HN 1.109 nan 8.370 nan 0.000 0.425 84 G N -1.213 107.603 108.800 0.027 0.000 2.175 84 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.244 84 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.244 84 G C -0.000 174.923 174.900 0.038 0.000 0.982 84 G CA 0.432 45.549 45.100 0.029 0.000 0.641 84 G HN 0.409 nan 8.290 nan 0.000 0.527 85 E N 0.482 120.718 120.200 0.060 0.000 2.343 85 E HA 0.456 4.806 4.350 -0.000 0.000 0.270 85 E C -2.772 173.897 176.600 0.115 0.000 0.895 85 E CA -1.862 54.582 56.400 0.073 0.000 0.767 85 E CB 2.552 32.301 29.700 0.081 0.000 1.248 85 E HN 0.112 nan 8.360 nan 0.000 0.440 86 P HA 0.132 nan 4.420 nan 0.000 0.268 86 P C -0.721 176.700 177.300 0.202 0.000 1.204 86 P CA 0.089 63.265 63.100 0.127 0.000 0.768 86 P CB 0.210 31.948 31.700 0.063 0.000 0.842 87 F N 3.653 123.650 119.950 0.079 0.000 2.547 87 F HA 0.378 4.905 4.527 -0.000 0.000 0.316 87 F C -1.130 174.748 175.800 0.130 0.000 1.121 87 F CA -0.930 57.126 58.000 0.093 0.000 0.911 87 F CB 1.636 40.690 39.000 0.090 0.000 1.179 87 F HN 0.001 nan 8.300 nan 0.000 0.443 88 V N 5.384 125.000 119.914 -0.496 0.000 2.394 88 V HA 0.303 4.423 4.120 -0.000 0.000 0.282 88 V C -1.005 174.937 176.094 -0.253 0.000 1.031 88 V CA -0.547 61.614 62.300 -0.231 0.000 0.881 88 V CB 0.988 32.720 31.823 -0.153 0.000 0.982 88 V HN 0.736 nan 8.190 nan 0.000 0.451 89 H N 3.506 122.555 119.070 -0.035 0.000 2.727 89 H HA 0.816 5.372 4.556 -0.000 0.000 0.330 89 H C -0.434 174.975 175.328 0.135 0.000 0.986 89 H CA 0.064 56.171 56.048 0.098 0.000 1.251 89 H CB 1.468 31.356 29.762 0.209 0.000 1.493 89 H HN 0.920 nan 8.280 nan 0.000 0.515 90 A N 4.844 127.616 122.820 -0.082 0.000 2.556 90 A HA 0.521 4.841 4.320 -0.000 0.000 0.294 90 A C -1.430 176.154 177.584 -0.000 0.000 1.091 90 A CA -0.700 51.300 52.037 -0.061 0.000 0.704 90 A CB 1.460 20.445 19.000 -0.026 0.000 1.300 90 A HN 0.836 nan 8.150 nan 0.000 0.406 91 H N -0.334 118.654 119.070 -0.136 0.000 2.569 91 H HA 0.654 5.210 4.556 -0.000 0.000 0.357 91 H C -0.786 174.512 175.328 -0.050 0.000 1.153 91 H CA -0.624 55.382 56.048 -0.071 0.000 1.193 91 H CB 2.153 31.889 29.762 -0.044 0.000 1.602 91 H HN 0.737 nan 8.280 nan 0.000 0.523 92 V N -0.215 119.726 119.914 0.046 0.000 2.962 92 V HA 0.623 4.743 4.120 -0.000 0.000 0.313 92 V C -0.177 175.945 176.094 0.047 0.000 1.099 92 V CA -0.962 61.352 62.300 0.024 0.000 0.971 92 V CB 1.794 33.600 31.823 -0.029 0.000 1.028 92 V HN 0.821 nan 8.190 nan 0.000 0.430 93 S N 3.325 119.058 115.700 0.054 0.000 2.502 93 S HA 0.862 5.332 4.470 -0.000 0.000 0.304 93 S C -0.951 173.701 174.600 0.087 0.000 1.097 93 S CA -0.705 57.538 58.200 0.073 0.000 1.045 93 S CB 1.207 64.447 63.200 0.068 0.000 1.019 93 S HN 0.859 nan 8.310 nan 0.000 0.481 94 L N 2.658 123.961 121.223 0.133 0.000 2.385 94 L HA 0.731 5.071 4.340 -0.000 0.000 0.273 94 L C 0.447 177.532 176.870 0.357 0.000 0.990 94 L CA -0.839 54.124 54.840 0.204 0.000 0.821 94 L CB 2.224 44.333 42.059 0.083 0.000 1.279 94 L HN 0.949 nan 8.230 nan 0.000 0.412 95 G N 1.564 110.552 108.800 0.314 0.000 2.343 95 G HA2 0.366 4.326 3.960 -0.000 0.000 0.319 95 G HA3 0.366 4.326 3.960 -0.000 0.000 0.319 95 G C -0.619 174.384 174.900 0.172 0.000 1.126 95 G CA -0.520 44.729 45.100 0.249 0.000 0.889 95 G HN 0.807 nan 8.290 nan 0.000 0.457 96 N N 0.032 118.807 118.700 0.126 0.000 2.448 96 N HA 0.173 4.913 4.740 -0.000 0.000 0.274 96 N C 1.190 176.632 175.510 -0.113 0.000 1.239 96 N CA -0.257 52.685 53.050 -0.181 0.000 0.982 96 N CB 1.097 39.529 38.487 -0.092 0.000 1.199 96 N HN 0.552 nan 8.380 nan 0.000 0.576 97 E N -0.813 119.288 120.200 -0.165 0.000 2.333 97 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 97 E C 0.270 176.842 176.600 -0.047 0.000 1.007 97 E CA 0.970 57.308 56.400 -0.104 0.000 0.845 97 E CB -0.068 29.561 29.700 -0.118 0.000 0.766 97 E HN 0.555 nan 8.360 nan 0.000 0.507 98 E N 0.144 120.332 120.200 -0.020 0.000 2.474 98 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 98 E C 1.051 177.657 176.600 0.010 0.000 1.039 98 E CA 0.508 56.908 56.400 -0.000 0.000 0.881 98 E CB 0.926 30.633 29.700 0.012 0.000 0.970 98 E HN 0.484 nan 8.360 nan 0.000 0.486 99 G N 1.520 110.330 108.800 0.018 0.000 2.143 99 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.249 99 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.249 99 G C 0.301 175.224 174.900 0.038 0.000 0.981 99 G CA 0.015 45.131 45.100 0.027 0.000 0.665 99 G HN 0.169 nan 8.290 nan 0.000 0.528 100 I N 0.729 121.333 120.570 0.057 0.000 2.519 100 I HA 0.452 4.622 4.170 -0.000 0.000 0.287 100 I C 0.866 177.027 176.117 0.072 0.000 1.047 100 I CA -1.097 60.216 61.300 0.022 0.000 1.381 100 I CB 1.300 39.297 38.000 -0.006 0.000 1.417 100 I HN -0.107 nan 8.210 nan 0.000 0.540 101 V N 6.499 126.384 119.914 -0.049 0.000 2.459 101 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 101 V C -0.268 175.739 176.094 -0.145 0.000 1.029 101 V CA -0.484 61.836 62.300 0.034 0.000 0.874 101 V CB 1.409 33.247 31.823 0.026 0.000 0.985 101 V HN 0.386 nan 8.190 nan 0.000 0.438 102 F N 1.929 121.924 119.950 0.075 0.000 2.541 102 F HA 0.968 5.495 4.527 -0.000 0.000 0.331 102 F C 0.785 176.585 175.800 -0.001 0.000 1.057 102 F CA -0.250 57.764 58.000 0.025 0.000 0.975 102 F CB 2.283 41.271 39.000 -0.020 0.000 1.246 102 F HN 0.717 nan 8.300 nan 0.000 0.484 103 G N -0.796 108.112 108.800 0.181 0.000 2.322 103 G HA2 0.566 4.525 3.960 -0.000 0.000 0.295 103 G HA3 0.566 4.525 3.960 -0.000 0.000 0.295 103 G C -1.022 173.942 174.900 0.106 0.000 1.369 103 G CA 0.016 45.179 45.100 0.105 0.000 0.821 103 G HN 1.266 nan 8.290 nan 0.000 0.536 104 G N -1.738 107.107 108.800 0.074 0.000 2.367 104 G HA2 0.466 4.426 3.960 -0.000 0.000 0.272 104 G HA3 0.466 4.426 3.960 -0.000 0.000 0.272 104 G C -0.817 173.981 174.900 -0.171 0.000 1.271 104 G CA -0.081 45.065 45.100 0.076 0.000 0.893 104 G HN 1.371 nan 8.290 nan 0.000 0.485 105 H N 0.104 118.875 119.070 -0.499 0.000 2.848 105 H HA 0.344 4.900 4.556 -0.000 0.000 0.341 105 H C -0.521 174.558 175.328 -0.413 0.000 1.060 105 H CA -0.175 55.389 56.048 -0.808 0.000 1.444 105 H CB 1.199 30.574 29.762 -0.644 0.000 1.446 105 H HN 0.409 nan 8.280 nan 0.000 0.583 106 L N 6.562 127.350 121.223 -0.725 0.000 2.315 106 L HA 0.015 4.355 4.340 -0.000 0.000 0.283 106 L C 0.219 176.566 176.870 -0.872 0.000 1.089 106 L CA 0.064 54.552 54.840 -0.587 0.000 0.833 106 L CB 0.713 42.587 42.059 -0.309 0.000 1.170 106 L HN 0.589 nan 8.230 nan 0.000 0.442 107 V N 4.113 123.651 119.914 -0.627 0.000 2.426 107 V HA 0.125 4.245 4.120 -0.000 0.000 0.242 107 V C 0.512 176.465 176.094 -0.234 0.000 1.036 107 V CA 1.289 63.328 62.300 -0.436 0.000 1.044 107 V CB -0.518 31.144 31.823 -0.267 0.000 0.688 107 V HN 0.942 nan 8.190 nan 0.000 0.462 108 E N -1.313 118.773 120.200 -0.189 0.000 2.396 108 E HA 0.592 4.942 4.350 -0.000 0.000 0.280 108 E C -0.699 175.837 176.600 -0.105 0.000 1.065 108 E CA -0.541 55.788 56.400 -0.119 0.000 0.831 108 E CB 1.786 31.440 29.700 -0.075 0.000 1.272 108 E HN 0.167 nan 8.360 nan 0.000 0.443 109 G N 0.913 109.671 108.800 -0.070 0.000 2.750 109 G HA2 0.309 4.269 3.960 -0.000 0.000 0.298 109 G HA3 0.309 4.269 3.960 -0.000 0.000 0.298 109 G C -1.685 173.202 174.900 -0.021 0.000 1.412 109 G CA -0.767 44.301 45.100 -0.053 0.000 1.078 109 G HN 0.567 nan 8.290 nan 0.000 0.573 110 E N 1.736 121.933 120.200 -0.005 0.000 2.259 110 E HA 0.389 4.738 4.350 -0.000 0.000 0.281 110 E C -0.057 176.565 176.600 0.037 0.000 1.037 110 E CA -0.486 55.924 56.400 0.017 0.000 0.854 110 E CB 1.199 30.913 29.700 0.023 0.000 1.051 110 E HN 0.197 nan 8.360 nan 0.000 0.409 111 V N 6.586 126.517 119.914 0.028 0.000 2.508 111 V HA -0.023 4.097 4.120 -0.000 0.000 0.281 111 V C 0.534 176.689 176.094 0.103 0.000 1.041 111 V CA 0.120 62.440 62.300 0.032 0.000 1.016 111 V CB 0.692 32.488 31.823 -0.045 0.000 0.984 111 V HN 0.741 nan 8.190 nan 0.000 0.478 112 F N 5.940 125.873 119.950 -0.028 0.000 2.298 112 F HA 0.361 4.888 4.527 -0.000 0.000 0.282 112 F C 0.615 176.396 175.800 -0.032 0.000 1.045 112 F CA 0.776 58.762 58.000 -0.023 0.000 1.280 112 F CB 0.528 39.520 39.000 -0.013 0.000 1.114 112 F HN 0.249 nan 8.300 nan 0.000 0.546 113 V N 0.951 120.778 119.914 -0.144 0.000 2.709 113 V HA 0.783 4.903 4.120 -0.000 0.000 0.308 113 V C -0.985 175.054 176.094 -0.092 0.000 1.062 113 V CA -0.468 61.702 62.300 -0.216 0.000 0.901 113 V CB 1.068 32.751 31.823 -0.233 0.000 1.003 113 V HN 0.404 nan 8.190 nan 0.000 0.425 114 A N 3.620 126.372 122.820 -0.114 0.000 2.429 114 A HA 0.765 5.084 4.320 -0.000 0.000 0.289 114 A C -0.835 176.676 177.584 -0.122 0.000 1.043 114 A CA -0.561 51.417 52.037 -0.098 0.000 0.722 114 A CB 1.178 20.119 19.000 -0.099 0.000 1.243 114 A HN 0.809 nan 8.150 nan 0.000 0.415 115 E N 2.739 122.868 120.200 -0.119 0.000 2.101 115 E HA 0.414 4.764 4.350 -0.000 0.000 0.260 115 E C -0.849 175.630 176.600 -0.201 0.000 0.897 115 E CA -0.490 55.822 56.400 -0.146 0.000 0.744 115 E CB 1.347 30.991 29.700 -0.094 0.000 1.140 115 E HN 0.504 nan 8.360 nan 0.000 0.419 116 I N 3.007 123.337 120.570 -0.399 0.000 2.412 116 I HA 0.342 4.512 4.170 -0.000 0.000 0.296 116 I C -0.361 175.404 176.117 -0.587 0.000 0.987 116 I CA -0.905 60.098 61.300 -0.495 0.000 1.180 116 I CB 0.738 38.355 38.000 -0.637 0.000 1.340 116 I HN 0.452 nan 8.210 nan 0.000 0.455 117 F N 7.196 126.914 119.950 -0.386 0.000 2.436 117 F HA 0.675 5.202 4.527 -0.000 0.000 0.340 117 F C -1.156 174.560 175.800 -0.141 0.000 1.113 117 F CA -0.628 57.229 58.000 -0.238 0.000 1.022 117 F CB 1.349 40.277 39.000 -0.119 0.000 1.128 117 F HN 0.365 nan 8.300 nan 0.000 0.466 118 L N 5.987 126.719 121.223 -0.819 0.000 2.438 118 L HA 0.458 4.797 4.340 -0.000 0.000 0.270 118 L C -1.676 174.871 176.870 -0.537 0.000 0.972 118 L CA -0.615 53.944 54.840 -0.470 0.000 0.831 118 L CB 1.667 43.669 42.059 -0.096 0.000 1.273 118 L HN 0.711 nan 8.230 nan 0.000 0.405 119 Q N 3.963 123.531 119.800 -0.387 0.000 2.339 119 Q HA 0.294 4.634 4.340 -0.000 0.000 0.268 119 Q C -0.933 175.052 176.000 -0.025 0.000 1.027 119 Q CA -0.306 55.381 55.803 -0.193 0.000 0.759 119 Q CB 1.497 30.182 28.738 -0.089 0.000 1.244 119 Q HN 0.626 nan 8.270 nan 0.000 0.464 120 E N 4.105 124.338 120.200 0.054 0.000 2.373 120 E HA 0.292 4.642 4.350 -0.000 0.000 0.267 120 E C -1.024 175.578 176.600 0.003 0.000 1.032 120 E CA -0.201 56.229 56.400 0.051 0.000 0.889 120 E CB 0.623 30.393 29.700 0.116 0.000 0.984 120 E HN 0.674 nan 8.360 nan 0.000 0.425 121 L N 3.912 125.099 121.223 -0.060 0.000 2.365 121 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 121 L C -0.338 176.519 176.870 -0.022 0.000 1.000 121 L CA -1.070 53.721 54.840 -0.082 0.000 0.819 121 L CB 1.765 43.614 42.059 -0.350 0.000 1.284 121 L HN 0.404 nan 8.230 nan 0.000 0.418 122 K N 2.091 122.568 120.400 0.130 0.000 2.324 122 K HA 0.863 5.182 4.320 -0.000 0.000 0.253 122 K C -0.079 176.701 176.600 0.299 0.000 0.932 122 K CA -0.462 55.922 56.287 0.160 0.000 0.799 122 K CB 2.528 35.085 32.500 0.094 0.000 1.154 122 K HN 0.869 nan 8.250 nan 0.000 0.425 123 G N 1.259 110.219 108.800 0.266 0.000 2.491 123 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.183 123 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.183 123 G C -1.171 173.792 174.900 0.105 0.000 1.221 123 G CA -0.634 44.553 45.100 0.145 0.000 0.996 123 G HN 0.590 nan 8.290 nan 0.000 0.474 124 E N 0.844 121.016 120.200 -0.046 0.000 2.409 124 E HA 0.347 4.697 4.350 -0.000 0.000 0.257 124 E C -0.266 176.394 176.600 0.100 0.000 1.150 124 E CA -0.140 56.242 56.400 -0.029 0.000 0.942 124 E CB 0.737 30.346 29.700 -0.153 0.000 0.979 124 E HN 0.414 nan 8.360 nan 0.000 0.447 125 K N 0.905 121.333 120.400 0.048 0.000 2.414 125 K HA 0.216 4.536 4.320 -0.000 0.000 0.272 125 K C -0.172 176.455 176.600 0.046 0.000 0.993 125 K CA 0.205 56.522 56.287 0.049 0.000 0.964 125 K CB 0.395 32.912 32.500 0.027 0.000 0.925 125 K HN 0.507 nan 8.250 nan 0.000 0.487 126 I N 2.357 122.919 120.570 -0.013 0.000 2.642 126 I HA 0.095 4.264 4.170 -0.000 0.000 0.273 126 I C -1.409 174.617 176.117 -0.151 0.000 1.208 126 I CA -0.105 61.090 61.300 -0.175 0.000 1.037 126 I CB 0.763 38.528 38.000 -0.393 0.000 1.253 126 I HN 0.661 nan 8.210 nan 0.000 0.504 127 E N 6.286 126.516 120.200 0.049 0.000 2.199 127 E HA 0.493 4.843 4.350 -0.000 0.000 0.269 127 E C -0.841 175.944 176.600 0.309 0.000 0.899 127 E CA -0.891 55.604 56.400 0.157 0.000 0.772 127 E CB 1.588 31.340 29.700 0.086 0.000 1.155 127 E HN 0.492 nan 8.360 nan 0.000 0.408 128 R N 3.478 124.141 120.500 0.272 0.000 2.267 128 R HA 0.272 4.612 4.340 -0.000 0.000 0.319 128 R C -0.358 175.945 176.300 0.004 0.000 1.067 128 R CA 0.092 56.263 56.100 0.118 0.000 0.936 128 R CB 0.805 31.070 30.300 -0.059 0.000 1.006 128 R HN 0.345 nan 8.270 nan 0.000 0.452 129 K N 3.459 123.859 120.400 0.001 0.000 2.395 129 K HA 0.420 4.740 4.320 -0.000 0.000 0.247 129 K C -2.582 173.991 176.600 -0.046 0.000 0.973 129 K CA -2.250 54.024 56.287 -0.022 0.000 0.828 129 K CB 1.926 34.432 32.500 0.009 0.000 1.272 129 K HN 0.226 nan 8.250 nan 0.000 0.439 130 P HA -0.044 nan 4.420 nan 0.000 0.267 130 P C -0.647 176.626 177.300 -0.045 0.000 1.200 130 P CA 0.077 63.147 63.100 -0.051 0.000 0.772 130 P CB 0.527 32.201 31.700 -0.043 0.000 0.855 131 T N -2.212 112.313 114.554 -0.048 0.000 2.865 131 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 131 T C 0.974 175.592 174.700 -0.137 0.000 1.119 131 T CA -0.917 61.131 62.100 -0.087 0.000 1.007 131 T CB 1.505 70.359 68.868 -0.024 0.000 1.225 131 T HN 0.373 nan 8.240 nan 0.000 0.515 132 K N -0.063 120.165 120.400 -0.287 0.000 2.209 132 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 132 K C 1.223 177.702 176.600 -0.202 0.000 1.048 132 K CA 1.504 57.626 56.287 -0.274 0.000 0.940 132 K CB -0.826 31.456 32.500 -0.364 0.000 0.729 132 K HN 0.715 nan 8.250 nan 0.000 0.451 133 Y N 1.019 121.313 120.300 -0.010 0.000 2.509 133 Y HA 0.080 4.630 4.550 -0.000 0.000 0.293 133 Y C 1.709 177.663 175.900 0.090 0.000 1.133 133 Y CA 0.450 58.565 58.100 0.025 0.000 1.283 133 Y CB -0.166 38.275 38.460 -0.031 0.000 1.001 133 Y HN 0.378 nan 8.280 nan 0.000 0.555 134 G N 0.444 109.332 108.800 0.147 0.000 2.143 134 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.249 134 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.249 134 G C -0.260 174.682 174.900 0.071 0.000 0.981 134 G CA 0.016 45.198 45.100 0.137 0.000 0.665 134 G HN 0.271 nan 8.290 nan 0.000 0.528 135 L N 0.279 121.479 121.223 -0.038 0.000 2.334 135 L HA 0.789 5.129 4.340 -0.000 0.000 0.276 135 L C 0.713 177.491 176.870 -0.153 0.000 1.014 135 L CA -0.703 54.007 54.840 -0.218 0.000 0.815 135 L CB 2.059 43.875 42.059 -0.405 0.000 1.268 135 L HN 0.243 nan 8.230 nan 0.000 0.428 136 A N 4.829 127.518 122.820 -0.218 0.000 2.279 136 A HA 0.724 5.043 4.320 -0.000 0.000 0.306 136 A C -0.562 176.870 177.584 -0.254 0.000 1.300 136 A CA -0.212 51.697 52.037 -0.214 0.000 0.925 136 A CB -0.054 18.770 19.000 -0.292 0.000 1.152 136 A HN 0.616 nan 8.150 nan 0.000 0.544 137 L N 1.495 122.617 121.223 -0.168 0.000 2.333 137 L HA 0.541 4.880 4.340 -0.000 0.000 0.263 137 L C -0.372 176.482 176.870 -0.026 0.000 1.014 137 L CA -1.114 53.595 54.840 -0.219 0.000 0.820 137 L CB 1.323 43.296 42.059 -0.144 0.000 1.352 137 L HN 0.706 nan 8.230 nan 0.000 0.421 138 W N 0.624 121.928 121.300 0.007 0.000 2.093 138 W HA 0.203 4.863 4.660 -0.000 0.000 0.352 138 W C 0.598 177.136 176.519 0.032 0.000 1.294 138 W CA -0.571 56.790 57.345 0.027 0.000 1.290 138 W CB 0.090 29.581 29.460 0.051 0.000 1.149 138 W HN 0.510 nan 8.180 nan 0.000 0.606 139 E N 1.691 122.063 120.200 0.287 0.000 2.344 139 E HA 0.015 4.365 4.350 -0.000 0.000 0.270 139 E C 0.409 177.126 176.600 0.195 0.000 1.021 139 E CA -0.182 56.323 56.400 0.174 0.000 0.887 139 E CB 0.625 30.395 29.700 0.117 0.000 0.997 139 E HN 0.427 nan 8.360 nan 0.000 0.429 140 E N 3.601 123.890 120.200 0.149 0.000 2.409 140 E HA 0.040 4.390 4.350 -0.000 0.000 0.257 140 E C -0.599 176.069 176.600 0.114 0.000 1.150 140 E CA -0.588 55.896 56.400 0.140 0.000 0.942 140 E CB 0.679 30.440 29.700 0.101 0.000 0.979 140 E HN 0.286 nan 8.360 nan 0.000 0.447 141 L N 2.158 123.447 121.223 0.111 0.000 2.272 141 L HA 0.304 4.644 4.340 -0.000 0.000 0.284 141 L C -0.718 176.188 176.870 0.060 0.000 1.045 141 L CA -0.454 54.434 54.840 0.079 0.000 0.842 141 L CB 0.439 42.548 42.059 0.084 0.000 1.224 141 L HN 0.512 nan 8.230 nan 0.000 0.430 142 K N 4.663 125.091 120.400 0.046 0.000 2.248 142 K HA 0.499 4.819 4.320 -0.000 0.000 0.281 142 K C -0.568 176.049 176.600 0.028 0.000 1.054 142 K CA -0.311 55.998 56.287 0.037 0.000 0.903 142 K CB 0.562 33.083 32.500 0.034 0.000 1.077 142 K HN 0.676 nan 8.250 nan 0.000 0.474 143 L N 0.000 121.238 121.223 0.026 0.000 2.949 143 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 143 L CA 0.000 54.852 54.840 0.020 0.000 0.813 143 L CB 0.000 42.071 42.059 0.020 0.000 0.961 143 L HN 0.000 nan 8.230 nan 0.000 0.502