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 2cx4_1_E DATA FIRST_RESID 3 DATA SEQUENCE GLVELGEKAP DFTLPNQDFE PVNLYEVLKR GRPAVLIFFP AAFSPVCTKE DATA SEQUENCE LCTFRDKXAQ LEKANAEVLA ISVDSPWCLK KFKDENRLAF NLLSDYNREV DATA SEQUENCE IKLYNVYHED LKGLKXVAKR AVFIVKPDGT VAYKWVTDNP LNEPDYDEVV DATA SEQUENCE REANKIAGEL V 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.875 174.900 -0.042 0.000 0.946 3 G CA 0.000 45.071 45.100 -0.048 0.000 0.502 4 L N -1.051 120.144 121.223 -0.048 0.000 2.422 4 L HA 0.670 5.010 4.340 0.000 0.000 0.263 4 L C -0.680 176.157 176.870 -0.055 0.000 1.372 4 L CA -1.058 53.757 54.840 -0.042 0.000 0.857 4 L CB 0.746 42.784 42.059 -0.035 0.000 1.024 4 L HN -0.115 nan 8.230 nan 0.000 0.507 5 V N -0.530 119.362 119.914 -0.036 0.000 2.502 5 V HA 0.430 4.550 4.120 0.000 0.000 0.261 5 V C 0.282 176.398 176.094 0.037 0.000 0.996 5 V CA -0.208 62.075 62.300 -0.029 0.000 1.095 5 V CB 0.823 32.621 31.823 -0.042 0.000 1.325 5 V HN 0.570 nan 8.190 nan 0.000 0.574 6 E N 1.216 121.427 120.200 0.018 0.000 2.374 6 E HA 0.371 4.721 4.350 0.000 0.000 0.260 6 E C 0.738 177.368 176.600 0.049 0.000 1.101 6 E CA -0.346 56.070 56.400 0.026 0.000 0.907 6 E CB 1.041 30.747 29.700 0.009 0.000 1.014 6 E HN 0.478 nan 8.360 nan 0.000 0.427 7 L N 2.358 123.609 121.223 0.047 0.000 2.869 7 L HA 0.136 4.476 4.340 0.000 0.000 0.259 7 L C 1.089 177.991 176.870 0.053 0.000 1.162 7 L CA 0.741 55.620 54.840 0.065 0.000 0.975 7 L CB -0.536 41.554 42.059 0.051 0.000 1.217 7 L HN 0.646 nan 8.230 nan 0.000 0.418 8 G N -1.351 107.474 108.800 0.041 0.000 2.578 8 G HA2 0.087 4.047 3.960 0.000 0.000 0.184 8 G HA3 0.087 4.047 3.960 0.000 0.000 0.184 8 G C 0.286 175.201 174.900 0.025 0.000 1.289 8 G CA -0.317 44.801 45.100 0.030 0.000 0.847 8 G HN 0.297 nan 8.290 nan 0.000 0.880 9 E N 1.216 121.431 120.200 0.025 0.000 2.343 9 E HA 0.322 4.672 4.350 0.000 0.000 0.269 9 E C -0.458 176.157 176.600 0.025 0.000 1.047 9 E CA -0.223 56.186 56.400 0.015 0.000 0.874 9 E CB 1.307 31.007 29.700 0.001 0.000 1.033 9 E HN 0.023 nan 8.360 nan 0.000 0.409 10 K N 1.325 121.738 120.400 0.022 0.000 2.339 10 K HA 0.219 4.539 4.320 0.000 0.000 0.286 10 K C -0.265 176.374 176.600 0.065 0.000 1.050 10 K CA -0.396 55.913 56.287 0.036 0.000 0.956 10 K CB 0.991 33.497 32.500 0.010 0.000 0.990 10 K HN 0.540 nan 8.250 nan 0.000 0.475 11 A N 5.768 128.651 122.820 0.105 0.000 2.584 11 A HA 0.056 4.376 4.320 0.000 0.000 0.239 11 A C -2.097 175.605 177.584 0.198 0.000 1.043 11 A CA -0.754 51.357 52.037 0.124 0.000 0.756 11 A CB -0.575 18.582 19.000 0.262 0.000 0.963 11 A HN 0.428 nan 8.150 nan 0.000 0.511 12 P HA 0.067 nan 4.420 nan 0.000 0.266 12 P C -0.333 177.093 177.300 0.211 0.000 1.195 12 P CA 0.024 63.167 63.100 0.073 0.000 0.768 12 P CB 0.517 32.144 31.700 -0.121 0.000 0.838 13 D N 1.872 122.245 120.400 -0.045 0.000 2.313 13 D HA 0.466 5.106 4.640 0.000 0.000 0.247 13 D C -0.604 175.666 176.300 -0.051 0.000 1.094 13 D CA 0.157 53.858 54.000 -0.498 0.000 0.925 13 D CB 0.154 40.262 40.800 -1.152 0.000 1.188 13 D HN 0.252 nan 8.370 nan 0.000 0.430 14 F N -1.443 118.370 119.950 -0.227 0.000 2.858 14 F HA 0.616 5.143 4.527 0.000 0.000 0.319 14 F C -1.676 174.060 175.800 -0.107 0.000 1.166 14 F CA -0.827 57.109 58.000 -0.107 0.000 0.899 14 F CB 1.227 40.216 39.000 -0.019 0.000 1.332 14 F HN 0.124 nan 8.300 nan 0.000 0.461 15 T N 2.454 117.058 114.554 0.083 0.000 3.172 15 T HA 0.683 5.033 4.350 0.000 0.000 0.320 15 T C -1.288 173.502 174.700 0.150 0.000 1.085 15 T CA -0.502 61.579 62.100 -0.032 0.000 1.052 15 T CB 1.532 70.360 68.868 -0.067 0.000 1.107 15 T HN 0.759 nan 8.240 nan 0.000 0.458 16 L N 2.962 124.268 121.223 0.138 0.000 2.350 16 L HA 0.599 4.939 4.340 0.000 0.000 0.260 16 L C -2.610 174.254 176.870 -0.009 0.000 1.015 16 L CA -2.860 52.031 54.840 0.085 0.000 0.821 16 L CB 2.650 44.774 42.059 0.108 0.000 1.370 16 L HN 0.334 nan 8.230 nan 0.000 0.416 17 P HA 0.104 nan 4.420 nan 0.000 0.271 17 P C -0.871 176.298 177.300 -0.218 0.000 1.220 17 P CA 0.057 63.051 63.100 -0.177 0.000 0.768 17 P CB 0.473 31.972 31.700 -0.334 0.000 0.848 18 N N 1.369 119.960 118.700 -0.181 0.000 2.328 18 N HA -0.018 4.722 4.740 0.000 0.000 0.277 18 N C 0.964 176.318 175.510 -0.260 0.000 1.286 18 N CA -0.483 52.478 53.050 -0.149 0.000 0.949 18 N CB 0.432 38.873 38.487 -0.076 0.000 1.136 18 N HN 0.314 nan 8.380 nan 0.000 0.550 19 Q N -0.013 119.688 119.800 -0.165 0.000 2.488 19 Q HA 0.041 4.381 4.340 0.000 0.000 0.211 19 Q C -0.423 175.482 176.000 -0.159 0.000 0.967 19 Q CA 0.960 56.658 55.803 -0.175 0.000 0.926 19 Q CB 0.287 28.987 28.738 -0.063 0.000 0.992 19 Q HN 0.426 nan 8.270 nan 0.000 0.506 20 D N -1.221 119.123 120.400 -0.094 0.000 2.501 20 D HA 0.154 4.794 4.640 0.000 0.000 0.224 20 D C -0.447 175.958 176.300 0.174 0.000 1.202 20 D CA -0.258 53.775 54.000 0.055 0.000 0.829 20 D CB 0.310 41.136 40.800 0.043 0.000 1.023 20 D HN 0.081 nan 8.370 nan 0.000 0.499 21 F N 0.798 120.644 119.950 -0.174 0.000 2.935 21 F HA -0.245 4.282 4.527 0.000 0.000 0.317 21 F C 0.525 176.262 175.800 -0.106 0.000 0.699 21 F CA 0.414 58.310 58.000 -0.174 0.000 1.127 21 F CB -1.944 36.932 39.000 -0.208 0.000 1.491 21 F HN -0.057 nan 8.300 nan 0.000 0.337 22 E N 1.865 122.095 120.200 0.050 0.000 2.265 22 E HA 0.190 4.540 4.350 0.000 0.000 0.272 22 E C -2.107 174.490 176.600 -0.004 0.000 1.067 22 E CA -1.616 54.799 56.400 0.024 0.000 0.900 22 E CB 0.487 30.194 29.700 0.011 0.000 1.017 22 E HN -0.089 nan 8.360 nan 0.000 0.431 23 P HA -0.064 nan 4.420 nan 0.000 0.263 23 P C -1.175 176.102 177.300 -0.037 0.000 1.195 23 P CA 0.209 63.298 63.100 -0.018 0.000 0.762 23 P CB 0.572 32.265 31.700 -0.012 0.000 0.799 24 V N 4.439 124.320 119.914 -0.055 0.000 2.443 24 V HA 0.317 4.437 4.120 0.000 0.000 0.293 24 V C 0.146 176.128 176.094 -0.187 0.000 1.021 24 V CA -0.687 61.560 62.300 -0.087 0.000 0.848 24 V CB 1.633 33.421 31.823 -0.058 0.000 0.998 24 V HN 0.548 nan 8.190 nan 0.000 0.424 25 N N 3.126 121.691 118.700 -0.226 0.000 2.489 25 N HA 0.276 5.016 4.740 0.000 0.000 0.284 25 N C 0.630 175.868 175.510 -0.453 0.000 1.158 25 N CA -0.600 52.218 53.050 -0.388 0.000 0.965 25 N CB 2.136 40.475 38.487 -0.246 0.000 1.195 25 N HN 0.543 nan 8.380 nan 0.000 0.506 26 L N 3.383 124.187 121.223 -0.699 0.000 2.044 26 L HA 0.019 4.359 4.340 0.000 0.000 0.205 26 L C 1.919 178.798 176.870 0.014 0.000 1.075 26 L CA 1.445 56.043 54.840 -0.403 0.000 0.747 26 L CB -1.057 40.761 42.059 -0.402 0.000 0.903 26 L HN 0.656 nan 8.230 nan 0.000 0.435 27 Y N 0.391 120.598 120.300 -0.156 0.000 2.256 27 Y HA -0.294 4.256 4.550 0.000 0.000 0.288 27 Y C 2.495 178.353 175.900 -0.070 0.000 1.155 27 Y CA 0.763 58.816 58.100 -0.079 0.000 1.203 27 Y CB -0.285 38.141 38.460 -0.058 0.000 0.980 27 Y HN 0.486 nan 8.280 nan 0.000 0.530 28 E N 0.240 120.481 120.200 0.068 0.000 2.153 28 E HA -0.143 4.207 4.350 0.000 0.000 0.194 28 E C 1.846 178.452 176.600 0.009 0.000 0.988 28 E CA 1.615 58.027 56.400 0.019 0.000 0.811 28 E CB -0.629 29.059 29.700 -0.021 0.000 0.746 28 E HN 0.219 nan 8.360 nan 0.000 0.466 29 V N 1.302 121.218 119.914 0.002 0.000 2.407 29 V HA -0.141 3.979 4.120 0.000 0.000 0.245 29 V C 2.414 178.519 176.094 0.018 0.000 1.041 29 V CA 1.193 63.495 62.300 0.004 0.000 1.040 29 V CB -0.468 31.351 31.823 -0.006 0.000 0.671 29 V HN 0.282 nan 8.190 nan 0.000 0.455 30 L N 0.243 121.488 121.223 0.036 0.000 2.275 30 L HA -0.130 4.210 4.340 0.000 0.000 0.215 30 L C 2.502 179.372 176.870 -0.001 0.000 1.119 30 L CA 1.365 56.219 54.840 0.023 0.000 0.790 30 L CB -0.582 41.491 42.059 0.024 0.000 0.919 30 L HN 0.337 nan 8.230 nan 0.000 0.443 31 K N 1.009 121.411 120.400 0.003 0.000 2.283 31 K HA -0.130 4.190 4.320 0.000 0.000 0.202 31 K C 1.857 178.455 176.600 -0.004 0.000 1.048 31 K CA 0.882 57.165 56.287 -0.006 0.000 0.948 31 K CB 0.121 32.624 32.500 0.005 0.000 0.742 31 K HN 0.297 nan 8.250 nan 0.000 0.458 32 R N -0.533 119.967 120.500 0.001 0.000 2.323 32 R HA 0.036 4.377 4.340 0.000 0.000 0.198 32 R C 1.011 177.312 176.300 0.001 0.000 0.988 32 R CA 0.533 56.634 56.100 0.002 0.000 1.041 32 R CB 0.045 30.347 30.300 0.004 0.000 0.926 32 R HN 0.384 nan 8.270 nan 0.000 0.476 33 G N 1.718 110.517 108.800 -0.001 0.000 2.203 33 G HA2 -0.363 3.597 3.960 0.000 0.000 0.263 33 G HA3 -0.363 3.597 3.960 0.000 0.000 0.263 33 G C 0.018 174.921 174.900 0.005 0.000 1.012 33 G CA 0.281 45.381 45.100 -0.001 0.000 0.749 33 G HN 0.336 nan 8.290 nan 0.000 0.512 34 R N 0.155 120.660 120.500 0.008 0.000 2.486 34 R HA 0.479 4.819 4.340 0.000 0.000 0.286 34 R C -2.586 173.725 176.300 0.018 0.000 0.999 34 R CA -2.093 54.014 56.100 0.011 0.000 0.993 34 R CB 1.227 31.533 30.300 0.010 0.000 1.084 34 R HN -0.020 nan 8.270 nan 0.000 0.487 35 P HA 0.120 nan 4.420 nan 0.000 0.279 35 P C -1.260 176.056 177.300 0.027 0.000 1.318 35 P CA -0.028 63.087 63.100 0.025 0.000 0.819 35 P CB 1.241 32.951 31.700 0.016 0.000 0.927 36 A N 3.651 126.501 122.820 0.049 0.000 2.371 36 A HA 0.428 4.748 4.320 0.000 0.000 0.257 36 A C -0.112 177.510 177.584 0.062 0.000 1.089 36 A CA -0.182 51.889 52.037 0.056 0.000 0.794 36 A CB 0.410 19.464 19.000 0.090 0.000 1.029 36 A HN 0.350 nan 8.150 nan 0.000 0.488 37 V N 4.198 124.127 119.914 0.025 0.000 2.327 37 V HA 0.205 4.325 4.120 0.000 0.000 0.272 37 V C -0.231 175.877 176.094 0.024 0.000 1.019 37 V CA -0.145 62.156 62.300 0.002 0.000 0.814 37 V CB 0.450 32.191 31.823 -0.138 0.000 1.040 37 V HN 0.740 nan 8.190 nan 0.000 0.440 38 L N 5.321 126.645 121.223 0.168 0.000 2.416 38 L HA 0.498 4.838 4.340 0.000 0.000 0.272 38 L C -0.358 176.673 176.870 0.267 0.000 1.161 38 L CA 0.198 55.155 54.840 0.195 0.000 0.845 38 L CB 0.755 42.987 42.059 0.289 0.000 1.119 38 L HN 0.453 nan 8.230 nan 0.000 0.464 39 I N 3.104 123.762 120.570 0.147 0.000 2.500 39 I HA 0.320 4.490 4.170 0.000 0.000 0.286 39 I C -0.831 175.453 176.117 0.279 0.000 1.063 39 I CA -0.305 61.140 61.300 0.242 0.000 1.062 39 I CB 1.578 39.590 38.000 0.021 0.000 1.223 39 I HN 0.299 nan 8.210 nan 0.000 0.435 40 F N 6.504 126.616 119.950 0.270 0.000 2.432 40 F HA 0.704 5.231 4.527 0.000 0.000 0.329 40 F C -0.082 175.954 175.800 0.394 0.000 1.076 40 F CA -0.850 57.288 58.000 0.231 0.000 1.018 40 F CB 1.564 40.624 39.000 0.099 0.000 1.201 40 F HN 0.261 nan 8.300 nan 0.000 0.489 41 F N -0.143 119.959 119.950 0.253 0.000 2.641 41 F HA 0.589 5.117 4.527 0.000 0.000 0.308 41 F C -2.832 173.060 175.800 0.154 0.000 1.105 41 F CA -2.371 55.753 58.000 0.206 0.000 0.964 41 F CB 0.962 40.084 39.000 0.204 0.000 1.294 41 F HN 0.137 nan 8.300 nan 0.000 0.442 42 P HA 0.002 nan 4.420 nan 0.000 0.208 42 P C -0.438 176.850 177.300 -0.020 0.000 1.189 42 P CA 2.471 65.628 63.100 0.095 0.000 0.931 42 P CB 0.093 31.882 31.700 0.148 0.000 0.783 43 A N -2.132 120.741 122.820 0.088 0.000 2.459 43 A HA 0.679 4.999 4.320 0.000 0.000 0.296 43 A C -0.804 176.810 177.584 0.051 0.000 1.039 43 A CA -0.467 51.582 52.037 0.019 0.000 0.698 43 A CB 1.006 20.014 19.000 0.014 0.000 1.261 43 A HN 0.205 nan 8.150 nan 0.000 0.405 44 A N 0.868 123.619 122.820 -0.115 0.000 2.483 44 A HA 0.584 4.904 4.320 0.000 0.000 0.238 44 A C 0.303 177.502 177.584 -0.642 0.000 1.070 44 A CA 0.810 52.338 52.037 -0.849 0.000 0.770 44 A CB -0.873 17.423 19.000 -1.173 0.000 1.008 44 A HN 1.846 nan 8.150 nan 0.000 0.497 45 F N -0.145 119.358 119.950 -0.744 0.000 2.926 45 F HA -0.188 4.339 4.527 0.000 0.000 0.288 45 F C 0.950 176.728 175.800 -0.036 0.000 0.756 45 F CA 0.738 58.630 58.000 -0.181 0.000 1.292 45 F CB -1.636 37.309 39.000 -0.092 0.000 1.482 45 F HN 0.629 nan 8.300 nan 0.000 0.400 46 S N 0.148 115.895 115.700 0.079 0.000 2.585 46 S HA 0.446 4.916 4.470 0.000 0.000 0.277 46 S C -1.004 173.683 174.600 0.145 0.000 1.241 46 S CA -1.273 56.997 58.200 0.117 0.000 1.041 46 S CB 1.632 64.900 63.200 0.113 0.000 0.987 46 S HN -0.148 nan 8.310 nan 0.000 0.512 47 P HA -0.134 nan 4.420 nan 0.000 0.212 47 P C 1.454 178.832 177.300 0.130 0.000 1.178 47 P CA 1.089 64.262 63.100 0.120 0.000 0.915 47 P CB -0.027 31.729 31.700 0.093 0.000 0.788 48 V N -0.792 119.200 119.914 0.129 0.000 2.307 48 V HA -0.251 3.869 4.120 0.000 0.000 0.245 48 V C 2.603 178.803 176.094 0.177 0.000 1.045 48 V CA 1.980 64.367 62.300 0.145 0.000 1.024 48 V CB -1.581 30.328 31.823 0.145 0.000 0.651 48 V HN 0.202 nan 8.190 nan 0.000 0.449 49 C N 0.073 119.489 119.300 0.194 0.000 2.403 49 C HA -0.189 4.271 4.460 0.000 0.000 0.277 49 C C 2.987 178.103 174.990 0.209 0.000 1.248 49 C CA 1.800 60.947 59.018 0.216 0.000 1.762 49 C CB -1.385 26.520 27.740 0.276 0.000 2.014 49 C HN 0.642 nan 8.230 nan 0.000 0.486 50 T N 0.205 114.907 114.554 0.246 0.000 2.737 50 T HA -0.180 4.170 4.350 0.000 0.000 0.265 50 T C 1.926 176.725 174.700 0.165 0.000 1.038 50 T CA 1.445 63.729 62.100 0.307 0.000 1.144 50 T CB -0.223 68.833 68.868 0.313 0.000 0.866 50 T HN 0.622 nan 8.240 nan 0.000 0.434 51 K N 1.052 121.536 120.400 0.141 0.000 2.057 51 K HA -0.159 4.161 4.320 0.000 0.000 0.207 51 K C 2.347 179.006 176.600 0.100 0.000 1.049 51 K CA 1.510 57.854 56.287 0.094 0.000 0.931 51 K CB -0.094 32.462 32.500 0.092 0.000 0.714 51 K HN 0.412 nan 8.250 nan 0.000 0.440 52 E N 0.665 120.972 120.200 0.179 0.000 2.038 52 E HA -0.212 4.138 4.350 0.000 0.000 0.195 52 E C 1.996 178.758 176.600 0.270 0.000 1.000 52 E CA 1.403 57.974 56.400 0.285 0.000 0.803 52 E CB -0.072 29.817 29.700 0.316 0.000 0.750 52 E HN 0.354 nan 8.360 nan 0.000 0.448 53 L N 0.116 121.452 121.223 0.188 0.000 2.217 53 L HA -0.141 4.199 4.340 0.000 0.000 0.211 53 L C 2.628 179.606 176.870 0.180 0.000 1.107 53 L CA 0.365 55.337 54.840 0.220 0.000 0.783 53 L CB -0.234 41.862 42.059 0.062 0.000 0.919 53 L HN 0.379 nan 8.230 nan 0.000 0.442 54 C N -0.598 118.733 119.300 0.050 0.000 2.464 54 C HA -0.077 4.383 4.460 0.000 0.000 0.278 54 C C 2.888 177.845 174.990 -0.054 0.000 1.375 54 C CA 1.025 60.039 59.018 -0.007 0.000 1.761 54 C CB -0.480 27.245 27.740 -0.026 0.000 1.944 54 C HN 0.500 nan 8.230 nan 0.000 0.509 55 T N 0.013 114.478 114.554 -0.148 0.000 2.851 55 T HA -0.032 4.318 4.350 0.000 0.000 0.262 55 T C 1.484 175.924 174.700 -0.434 0.000 1.043 55 T CA 1.170 63.004 62.100 -0.444 0.000 1.140 55 T CB -0.308 68.006 68.868 -0.924 0.000 0.872 55 T HN 0.473 nan 8.240 nan 0.000 0.446 56 F N 1.422 121.259 119.950 -0.188 0.000 2.146 56 F HA 0.011 4.539 4.527 0.000 0.000 0.298 56 F C 2.759 178.548 175.800 -0.018 0.000 1.096 56 F CA 0.790 58.743 58.000 -0.078 0.000 1.275 56 F CB -0.050 38.913 39.000 -0.062 0.000 1.008 56 F HN -0.063 nan 8.300 nan 0.000 0.480 57 R N 0.748 121.439 120.500 0.319 0.000 2.103 57 R HA -0.195 4.145 4.340 0.000 0.000 0.242 57 R C 0.840 177.214 176.300 0.124 0.000 1.142 57 R CA 1.963 58.251 56.100 0.313 0.000 0.960 57 R CB -0.571 29.868 30.300 0.232 0.000 0.858 57 R HN 0.190 nan 8.270 nan 0.000 0.439 58 D N 0.951 121.371 120.400 0.034 0.000 2.355 58 D HA 0.030 4.670 4.640 0.000 0.000 0.253 58 D C -0.144 176.145 176.300 -0.018 0.000 1.187 58 D CA 0.786 54.776 54.000 -0.017 0.000 0.900 58 D CB 0.250 41.008 40.800 -0.069 0.000 0.915 58 D HN 0.294 nan 8.370 nan 0.000 0.516 62 Q N -0.368 119.443 119.800 0.019 0.000 2.423 62 Q HA 0.395 4.735 4.340 0.000 0.000 0.231 62 Q C 1.395 177.407 176.000 0.020 0.000 0.894 62 Q CA 0.524 56.337 55.803 0.017 0.000 0.938 62 Q CB 0.314 29.062 28.738 0.016 0.000 1.079 62 Q HN 0.552 nan 8.270 nan 0.000 0.552 63 L N 1.143 122.382 121.223 0.027 0.000 2.554 63 L HA -0.034 4.306 4.340 0.000 0.000 0.226 63 L C 1.671 178.548 176.870 0.011 0.000 1.137 63 L CA 0.350 55.201 54.840 0.018 0.000 0.863 63 L CB 0.238 42.308 42.059 0.018 0.000 0.985 63 L HN 0.167 nan 8.230 nan 0.000 0.451 64 E N 0.294 120.503 120.200 0.015 0.000 2.170 64 E HA -0.111 4.239 4.350 0.000 0.000 0.191 64 E C 1.937 178.542 176.600 0.009 0.000 0.981 64 E CA 0.656 57.064 56.400 0.013 0.000 0.830 64 E CB 0.106 29.815 29.700 0.015 0.000 0.775 64 E HN 0.500 nan 8.360 nan 0.000 0.470 65 K N 1.060 121.465 120.400 0.008 0.000 2.057 65 K HA -0.003 4.317 4.320 0.000 0.000 0.207 65 K C 2.103 178.706 176.600 0.005 0.000 1.049 65 K CA 1.316 57.606 56.287 0.006 0.000 0.931 65 K CB -0.135 32.369 32.500 0.005 0.000 0.714 65 K HN 0.000 nan 8.250 nan 0.000 0.440 66 A N 1.731 124.553 122.820 0.004 0.000 2.119 66 A HA -0.118 4.202 4.320 0.000 0.000 0.216 66 A C 0.740 178.324 177.584 0.001 0.000 1.152 66 A CA 0.738 52.776 52.037 0.001 0.000 0.708 66 A CB -0.591 18.407 19.000 -0.002 0.000 0.805 66 A HN 0.531 nan 8.150 nan 0.000 0.460 67 N N -1.952 116.749 118.700 0.003 0.000 2.725 67 N HA -0.169 4.571 4.740 0.000 0.000 0.251 67 N C -0.167 175.343 175.510 0.000 0.000 1.031 67 N CA 0.711 53.763 53.050 0.003 0.000 0.720 67 N CB -1.420 37.070 38.487 0.005 0.000 0.930 67 N HN 0.715 nan 8.380 nan 0.000 0.543 68 A N 0.384 123.200 122.820 -0.007 0.000 2.328 68 A HA 0.396 4.716 4.320 0.000 0.000 0.284 68 A C 0.272 177.842 177.584 -0.023 0.000 1.160 68 A CA -0.399 51.628 52.037 -0.017 0.000 0.818 68 A CB 0.536 19.515 19.000 -0.034 0.000 1.087 68 A HN 0.315 nan 8.150 nan 0.000 0.504 69 E N 1.927 122.118 120.200 -0.014 0.000 2.129 69 E HA 0.266 4.616 4.350 0.000 0.000 0.283 69 E C -0.729 175.847 176.600 -0.040 0.000 1.080 69 E CA 0.009 56.403 56.400 -0.010 0.000 0.867 69 E CB 1.143 30.848 29.700 0.008 0.000 1.056 69 E HN 0.371 nan 8.360 nan 0.000 0.404 70 V N 5.682 125.556 119.914 -0.068 0.000 2.432 70 V HA 0.243 4.363 4.120 0.000 0.000 0.275 70 V C 0.495 176.548 176.094 -0.069 0.000 1.043 70 V CA -0.389 61.809 62.300 -0.169 0.000 0.925 70 V CB 0.821 32.419 31.823 -0.374 0.000 0.985 70 V HN 0.501 nan 8.190 nan 0.000 0.466 71 L N 4.981 126.162 121.223 -0.071 0.000 2.529 71 L HA 0.531 4.871 4.340 0.000 0.000 0.246 71 L C 0.558 177.419 176.870 -0.015 0.000 1.394 71 L CA -0.368 54.476 54.840 0.006 0.000 0.906 71 L CB 1.112 43.193 42.059 0.037 0.000 1.170 71 L HN 0.729 nan 8.230 nan 0.000 0.501 72 A N 2.979 125.824 122.820 0.042 0.000 2.488 72 A HA 0.546 4.866 4.320 0.000 0.000 0.249 72 A C -0.243 177.465 177.584 0.208 0.000 1.083 72 A CA 0.145 52.267 52.037 0.141 0.000 0.768 72 A CB 0.144 19.282 19.000 0.230 0.000 1.017 72 A HN 0.684 nan 8.150 nan 0.000 0.496 73 I N 0.002 120.624 120.570 0.087 0.000 2.865 73 I HA 0.890 5.060 4.170 0.000 0.000 0.302 73 I C -0.396 175.451 176.117 -0.451 0.000 1.140 73 I CA -0.373 60.819 61.300 -0.179 0.000 1.021 73 I CB 2.302 39.986 38.000 -0.527 0.000 1.233 73 I HN 0.568 nan 8.210 nan 0.000 0.427 74 S N 1.978 117.376 115.700 -0.503 0.000 2.757 74 S HA 0.492 4.962 4.470 0.000 0.000 0.285 74 S C -0.159 174.246 174.600 -0.325 0.000 1.196 74 S CA 0.011 57.808 58.200 -0.672 0.000 0.856 74 S CB 1.456 63.877 63.200 -1.297 0.000 1.212 74 S HN 1.249 nan 8.310 nan 0.000 0.516 75 V N -0.050 119.710 119.914 -0.258 0.000 3.444 75 V HA 0.472 4.592 4.120 0.000 0.000 0.308 75 V C -0.147 175.901 176.094 -0.075 0.000 1.371 75 V CA -0.195 62.019 62.300 -0.143 0.000 1.141 75 V CB -0.597 31.132 31.823 -0.157 0.000 1.037 75 V HN 0.548 nan 8.190 nan 0.000 0.433 76 D N 2.344 122.717 120.400 -0.044 0.000 2.358 76 D HA 0.276 4.916 4.640 0.000 0.000 0.244 76 D C 0.657 177.126 176.300 0.281 0.000 1.163 76 D CA 0.662 54.720 54.000 0.097 0.000 0.945 76 D CB 1.749 42.575 40.800 0.043 0.000 1.152 76 D HN 0.566 nan 8.370 nan 0.000 0.451 77 S N 0.236 116.194 115.700 0.431 0.000 2.585 77 S HA 0.145 4.615 4.470 0.000 0.000 0.273 77 S C -1.918 172.658 174.600 -0.040 0.000 1.339 77 S CA -0.972 57.352 58.200 0.207 0.000 1.028 77 S CB 1.548 64.999 63.200 0.418 0.000 0.906 77 S HN 0.101 nan 8.310 nan 0.000 0.528 78 P HA -0.079 nan 4.420 nan 0.000 0.218 78 P C 1.103 178.236 177.300 -0.278 0.000 1.148 78 P CA 1.143 63.879 63.100 -0.606 0.000 0.822 78 P CB -0.025 30.769 31.700 -1.509 0.000 0.784 79 W N -1.366 119.935 121.300 0.002 0.000 2.388 79 W HA -0.111 4.549 4.660 0.000 0.000 0.294 79 W C 2.535 179.143 176.519 0.148 0.000 1.212 79 W CA 0.471 57.884 57.345 0.114 0.000 1.271 79 W CB -1.638 27.906 29.460 0.141 0.000 1.126 79 W HN 0.076 nan 8.180 nan 0.000 0.535 80 C N 0.535 120.074 119.300 0.397 0.000 2.453 80 C HA -0.122 4.338 4.460 0.000 0.000 0.277 80 C C 2.792 177.980 174.990 0.329 0.000 1.262 80 C CA 0.863 60.117 59.018 0.393 0.000 1.718 80 C CB -1.221 26.719 27.740 0.333 0.000 2.031 80 C HN 0.187 nan 8.230 nan 0.000 0.480 81 L N 0.964 122.309 121.223 0.205 0.000 2.017 81 L HA -0.121 4.219 4.340 0.000 0.000 0.208 81 L C 2.727 179.705 176.870 0.180 0.000 1.073 81 L CA 1.874 56.835 54.840 0.203 0.000 0.745 81 L CB -0.853 41.279 42.059 0.122 0.000 0.894 81 L HN 0.258 nan 8.230 nan 0.000 0.432 82 K N 1.048 121.526 120.400 0.130 0.000 2.044 82 K HA -0.258 4.062 4.320 0.000 0.000 0.210 82 K C 2.066 178.758 176.600 0.154 0.000 1.049 82 K CA 1.800 58.151 56.287 0.105 0.000 0.927 82 K CB -0.216 32.351 32.500 0.113 0.000 0.713 82 K HN -0.057 nan 8.250 nan 0.000 0.443 83 K N -0.601 119.959 120.400 0.266 0.000 2.057 83 K HA -0.074 4.246 4.320 0.000 0.000 0.206 83 K C 1.990 178.832 176.600 0.403 0.000 1.050 83 K CA 1.316 57.806 56.287 0.338 0.000 0.935 83 K CB -0.669 32.100 32.500 0.449 0.000 0.715 83 K HN 0.177 nan 8.250 nan 0.000 0.439 84 F N 1.760 121.798 119.950 0.147 0.000 2.134 84 F HA -0.111 4.416 4.527 0.000 0.000 0.299 84 F C 2.008 177.726 175.800 -0.135 0.000 1.097 84 F CA 1.862 59.715 58.000 -0.246 0.000 1.264 84 F CB -0.405 38.191 39.000 -0.673 0.000 1.001 84 F HN 0.072 nan 8.300 nan 0.000 0.479 85 K N -0.162 120.134 120.400 -0.173 0.000 2.057 85 K HA -0.164 4.156 4.320 0.000 0.000 0.206 85 K C 1.608 178.072 176.600 -0.226 0.000 1.050 85 K CA 1.938 58.033 56.287 -0.320 0.000 0.935 85 K CB -0.293 32.083 32.500 -0.207 0.000 0.715 85 K HN 0.141 nan 8.250 nan 0.000 0.439 86 D N 0.493 120.848 120.400 -0.076 0.000 2.183 86 D HA -0.113 4.527 4.640 0.000 0.000 0.203 86 D C 1.727 178.018 176.300 -0.016 0.000 0.969 86 D CA 0.863 54.842 54.000 -0.036 0.000 0.842 86 D CB 0.044 40.860 40.800 0.027 0.000 0.957 86 D HN 0.327 nan 8.370 nan 0.000 0.484 87 E N 0.840 121.064 120.200 0.040 0.000 2.007 87 E HA -0.063 4.287 4.350 0.000 0.000 0.194 87 E C 0.798 177.393 176.600 -0.008 0.000 0.999 87 E CA 1.048 57.500 56.400 0.088 0.000 0.811 87 E CB 0.011 29.880 29.700 0.282 0.000 0.762 87 E HN 0.105 nan 8.360 nan 0.000 0.450 88 N N 1.459 120.087 118.700 -0.121 0.000 2.375 88 N HA -0.015 4.725 4.740 0.000 0.000 0.220 88 N C -0.576 174.798 175.510 -0.227 0.000 1.170 88 N CA 0.464 53.404 53.050 -0.183 0.000 0.833 88 N CB -0.049 38.250 38.487 -0.313 0.000 1.069 88 N HN 0.255 nan 8.380 nan 0.000 0.479 89 R N -0.020 120.367 120.500 -0.188 0.000 3.013 89 R HA -0.193 4.147 4.340 0.000 0.000 0.232 89 R C -0.779 175.344 176.300 -0.296 0.000 0.854 89 R CA 0.459 56.443 56.100 -0.193 0.000 0.580 89 R CB -2.458 27.772 30.300 -0.116 0.000 1.030 89 R HN 0.302 nan 8.270 nan 0.000 0.489 90 L N 1.088 122.015 121.223 -0.492 0.000 2.638 90 L HA 0.131 4.471 4.340 0.000 0.000 0.273 90 L C 1.493 177.825 176.870 -0.896 0.000 1.147 90 L CA 0.388 54.681 54.840 -0.911 0.000 0.941 90 L CB 0.554 41.809 42.059 -1.339 0.000 1.251 90 L HN 0.460 nan 8.230 nan 0.000 0.479 91 A N 5.916 128.431 122.820 -0.509 0.000 2.626 91 A HA 0.315 4.635 4.320 0.000 0.000 0.238 91 A C -0.009 177.567 177.584 -0.014 0.000 1.641 91 A CA 0.085 52.015 52.037 -0.178 0.000 1.449 91 A CB -1.222 17.786 19.000 0.014 0.000 0.888 91 A HN 0.663 nan 8.150 nan 0.000 0.628 92 F N -3.622 116.293 119.950 -0.058 0.000 2.817 92 F HA 0.384 4.911 4.527 0.000 0.000 0.317 92 F C -0.755 175.015 175.800 -0.049 0.000 1.168 92 F CA -1.694 56.275 58.000 -0.052 0.000 0.911 92 F CB 0.485 39.449 39.000 -0.061 0.000 1.337 92 F HN -0.044 nan 8.300 nan 0.000 0.464 93 N N 0.427 119.271 118.700 0.240 0.000 2.520 93 N HA 0.536 5.276 4.740 0.000 0.000 0.273 93 N C -1.643 173.976 175.510 0.182 0.000 1.155 93 N CA -0.405 52.722 53.050 0.129 0.000 0.967 93 N CB 0.837 39.372 38.487 0.079 0.000 1.092 93 N HN 0.380 nan 8.380 nan 0.000 0.457 94 L N 3.028 124.311 121.223 0.101 0.000 2.354 94 L HA 0.564 4.904 4.340 0.000 0.000 0.269 94 L C -1.048 175.846 176.870 0.041 0.000 1.005 94 L CA -0.605 54.311 54.840 0.126 0.000 0.819 94 L CB 1.843 43.988 42.059 0.143 0.000 1.311 94 L HN 0.400 nan 8.230 nan 0.000 0.423 95 L N 0.889 122.125 121.223 0.021 0.000 2.388 95 L HA 0.631 4.971 4.340 0.000 0.000 0.264 95 L C -0.170 176.643 176.870 -0.096 0.000 0.998 95 L CA -0.305 54.504 54.840 -0.052 0.000 0.817 95 L CB 2.154 44.193 42.059 -0.033 0.000 1.338 95 L HN 0.494 nan 8.230 nan 0.000 0.414 96 S N 0.208 115.829 115.700 -0.131 0.000 2.422 96 S HA 0.325 4.795 4.470 0.000 0.000 0.308 96 S C -0.301 174.258 174.600 -0.068 0.000 1.097 96 S CA -0.406 57.729 58.200 -0.108 0.000 1.099 96 S CB 0.346 63.440 63.200 -0.176 0.000 0.976 96 S HN 0.629 nan 8.310 nan 0.000 0.471 97 D N 4.178 124.539 120.400 -0.065 0.000 2.895 97 D HA 0.165 4.805 4.640 0.000 0.000 0.258 97 D C 0.824 177.135 176.300 0.019 0.000 1.311 97 D CA -0.462 53.507 54.000 -0.052 0.000 0.843 97 D CB -0.369 40.357 40.800 -0.123 0.000 1.055 97 D HN 0.677 nan 8.370 nan 0.000 0.486 98 Y N 1.131 121.379 120.300 -0.087 0.000 2.062 98 Y HA -0.319 4.231 4.550 0.000 0.000 0.273 98 Y C 1.485 177.364 175.900 -0.035 0.000 1.206 98 Y CA 1.886 59.956 58.100 -0.049 0.000 1.125 98 Y CB -0.226 38.219 38.460 -0.025 0.000 0.951 98 Y HN 0.221 nan 8.280 nan 0.000 0.501 99 N N 0.924 119.705 118.700 0.134 0.000 2.567 99 N HA -0.069 4.671 4.740 0.000 0.000 0.195 99 N C -0.085 175.415 175.510 -0.017 0.000 1.242 99 N CA 0.626 53.708 53.050 0.054 0.000 0.884 99 N CB -0.255 38.271 38.487 0.065 0.000 1.007 99 N HN 0.200 nan 8.380 nan 0.000 0.450 100 R N 0.020 120.491 120.500 -0.048 0.000 3.591 100 R HA -0.226 4.114 4.340 0.000 0.000 0.268 100 R C 0.383 176.636 176.300 -0.078 0.000 1.102 100 R CA 0.608 56.658 56.100 -0.083 0.000 0.732 100 R CB -2.551 27.672 30.300 -0.129 0.000 1.117 100 R HN 0.583 nan 8.270 nan 0.000 0.472 101 E N -0.324 119.852 120.200 -0.039 0.000 2.102 101 E HA -0.002 4.348 4.350 0.000 0.000 0.190 101 E C 1.770 178.366 176.600 -0.008 0.000 0.971 101 E CA 1.038 57.424 56.400 -0.023 0.000 0.821 101 E CB 0.137 29.840 29.700 0.005 0.000 0.777 101 E HN 0.143 nan 8.360 nan 0.000 0.460 102 V N 2.667 122.564 119.914 -0.028 0.000 2.488 102 V HA -0.188 3.932 4.120 0.000 0.000 0.246 102 V C 2.459 178.594 176.094 0.068 0.000 1.046 102 V CA 1.438 63.708 62.300 -0.051 0.000 1.053 102 V CB -0.600 31.020 31.823 -0.338 0.000 0.679 102 V HN 0.353 nan 8.190 nan 0.000 0.458 103 I N -0.983 119.649 120.570 0.102 0.000 2.264 103 I HA -0.262 3.908 4.170 0.000 0.000 0.248 103 I C 2.332 178.600 176.117 0.252 0.000 1.111 103 I CA 1.857 63.276 61.300 0.197 0.000 1.382 103 I CB -0.706 37.413 38.000 0.198 0.000 1.060 103 I HN 0.198 nan 8.210 nan 0.000 0.418 104 K N 1.061 121.524 120.400 0.105 0.000 2.057 104 K HA -0.108 4.213 4.320 0.000 0.000 0.206 104 K C 2.182 178.882 176.600 0.168 0.000 1.050 104 K CA 1.538 57.892 56.287 0.111 0.000 0.935 104 K CB -0.401 32.032 32.500 -0.111 0.000 0.715 104 K HN 0.272 nan 8.250 nan 0.000 0.439 105 L N -0.023 121.275 121.223 0.125 0.000 2.265 105 L HA -0.149 4.191 4.340 0.000 0.000 0.215 105 L C 1.178 178.070 176.870 0.037 0.000 1.117 105 L CA 1.699 56.598 54.840 0.098 0.000 0.782 105 L CB -0.120 42.032 42.059 0.154 0.000 0.914 105 L HN 0.129 nan 8.230 nan 0.000 0.441 106 Y N -0.968 119.272 120.300 -0.100 0.000 2.481 106 Y HA 0.238 4.788 4.550 0.000 0.000 0.247 106 Y C 1.301 177.101 175.900 -0.168 0.000 1.151 106 Y CA -0.195 57.772 58.100 -0.222 0.000 1.238 106 Y CB -0.186 37.974 38.460 -0.501 0.000 1.179 106 Y HN 0.359 nan 8.280 nan 0.000 0.524 107 N N 0.147 118.878 118.700 0.051 0.000 2.714 107 N HA -0.173 4.567 4.740 0.000 0.000 0.250 107 N C -1.136 174.161 175.510 -0.355 0.000 1.117 107 N CA 0.936 53.921 53.050 -0.109 0.000 0.719 107 N CB -1.174 37.239 38.487 -0.123 0.000 1.081 107 N HN 0.064 nan 8.380 nan 0.000 0.557 108 V N -0.468 119.303 119.914 -0.239 0.000 2.250 108 V HA 0.758 4.878 4.120 0.000 0.000 0.268 108 V C -0.515 175.469 176.094 -0.184 0.000 1.043 108 V CA -0.533 61.563 62.300 -0.341 0.000 0.814 108 V CB -0.282 31.280 31.823 -0.434 0.000 1.072 108 V HN 0.343 nan 8.190 nan 0.000 0.451 109 Y N 0.795 120.950 120.300 -0.242 0.000 2.521 109 Y HA 0.586 5.136 4.550 0.000 0.000 0.326 109 Y C -0.978 174.775 175.900 -0.244 0.000 1.176 109 Y CA -1.294 56.689 58.100 -0.196 0.000 1.079 109 Y CB 0.952 39.356 38.460 -0.093 0.000 1.341 109 Y HN 0.465 nan 8.280 nan 0.000 0.456 110 H N 3.347 122.499 119.070 0.137 0.000 2.761 110 H HA 0.181 4.737 4.556 0.000 0.000 0.284 110 H C 0.540 175.944 175.328 0.127 0.000 1.105 110 H CA 0.130 56.224 56.048 0.076 0.000 1.352 110 H CB 1.750 31.528 29.762 0.027 0.000 1.423 110 H HN 1.059 nan 8.280 nan 0.000 0.464 111 E N 1.749 122.098 120.200 0.247 0.000 2.333 111 E HA -0.159 4.191 4.350 0.000 0.000 0.200 111 E C -0.167 176.496 176.600 0.105 0.000 1.010 111 E CA 0.913 57.416 56.400 0.171 0.000 0.841 111 E CB 0.448 30.231 29.700 0.139 0.000 0.757 111 E HN 0.570 nan 8.360 nan 0.000 0.508 112 D N -0.530 119.940 120.400 0.116 0.000 2.614 112 D HA 0.084 4.724 4.640 0.000 0.000 0.203 112 D C -2.013 174.307 176.300 0.033 0.000 1.312 112 D CA -0.470 53.565 54.000 0.059 0.000 0.889 112 D CB 0.878 41.700 40.800 0.036 0.000 1.615 112 D HN -0.013 nan 8.370 nan 0.000 0.567 113 L N 3.846 125.070 121.223 0.002 0.000 2.372 113 L HA 0.453 4.793 4.340 0.000 0.000 0.274 113 L C 0.321 177.164 176.870 -0.044 0.000 0.988 113 L CA -0.170 54.627 54.840 -0.070 0.000 0.833 113 L CB 1.131 43.116 42.059 -0.124 0.000 1.236 113 L HN 0.492 nan 8.230 nan 0.000 0.410 114 K N 4.606 124.979 120.400 -0.045 0.000 3.078 114 K HA -0.257 4.063 4.320 0.000 0.000 0.261 114 K C 0.992 177.583 176.600 -0.014 0.000 0.947 114 K CA 0.792 57.063 56.287 -0.026 0.000 0.702 114 K CB -1.613 30.874 32.500 -0.022 0.000 1.318 114 K HN 1.301 nan 8.250 nan 0.000 0.473 115 G N -0.374 108.419 108.800 -0.011 0.000 2.284 115 G HA2 -0.329 3.631 3.960 0.000 0.000 0.247 115 G HA3 -0.329 3.631 3.960 0.000 0.000 0.247 115 G C 0.204 175.100 174.900 -0.006 0.000 1.012 115 G CA 0.324 45.420 45.100 -0.006 0.000 0.618 115 G HN 0.267 nan 8.290 nan 0.000 0.521 116 L N 1.770 122.989 121.223 -0.008 0.000 2.369 116 L HA 0.357 4.697 4.340 0.000 0.000 0.279 116 L C 1.044 177.913 176.870 -0.002 0.000 1.108 116 L CA -0.205 54.629 54.840 -0.010 0.000 0.852 116 L CB 0.567 42.619 42.059 -0.012 0.000 1.169 116 L HN 0.163 nan 8.230 nan 0.000 0.452 120 A N 0.941 123.818 122.820 0.096 0.000 2.302 120 A HA 0.713 5.033 4.320 0.000 0.000 0.285 120 A C -0.157 177.520 177.584 0.155 0.000 1.105 120 A CA -0.368 51.741 52.037 0.119 0.000 0.816 120 A CB 0.475 19.520 19.000 0.075 0.000 1.067 120 A HN 0.727 nan 8.150 nan 0.000 0.489 121 K N 1.185 121.593 120.400 0.013 0.000 2.172 121 K HA 0.226 4.546 4.320 0.000 0.000 0.276 121 K C -0.063 176.549 176.600 0.021 0.000 1.013 121 K CA -0.532 55.686 56.287 -0.115 0.000 0.913 121 K CB 1.386 33.622 32.500 -0.439 0.000 1.055 121 K HN 0.695 nan 8.250 nan 0.000 0.461 122 R N 2.028 122.568 120.500 0.068 0.000 2.399 122 R HA 0.117 4.457 4.340 0.000 0.000 0.324 122 R C -0.870 175.349 176.300 -0.134 0.000 1.030 122 R CA 0.169 56.340 56.100 0.119 0.000 0.984 122 R CB 0.159 30.563 30.300 0.174 0.000 0.961 122 R HN 0.721 nan 8.270 nan 0.000 0.433 123 A N 3.225 126.115 122.820 0.117 0.000 2.564 123 A HA 0.744 5.064 4.320 0.000 0.000 0.288 123 A C -1.466 176.375 177.584 0.429 0.000 1.164 123 A CA -0.641 51.419 52.037 0.038 0.000 0.712 123 A CB 2.129 21.070 19.000 -0.098 0.000 1.303 123 A HN 0.420 nan 8.150 nan 0.000 0.418 124 V N 0.168 120.281 119.914 0.332 0.000 2.752 124 V HA 0.579 4.699 4.120 0.000 0.000 0.302 124 V C -1.676 174.538 176.094 0.200 0.000 1.133 124 V CA -0.273 62.276 62.300 0.415 0.000 0.919 124 V CB 1.460 33.560 31.823 0.463 0.000 1.026 124 V HN 0.755 nan 8.190 nan 0.000 0.429 125 F N 3.799 123.956 119.950 0.346 0.000 2.611 125 F HA 0.721 5.248 4.527 0.000 0.000 0.324 125 F C -0.034 175.925 175.800 0.264 0.000 1.061 125 F CA -1.072 57.134 58.000 0.343 0.000 0.954 125 F CB 2.015 41.209 39.000 0.323 0.000 1.301 125 F HN 0.193 nan 8.300 nan 0.000 0.482 126 I N 2.560 123.404 120.570 0.458 0.000 2.448 126 I HA 0.316 4.486 4.170 0.000 0.000 0.281 126 I C -1.290 174.980 176.117 0.255 0.000 1.027 126 I CA -0.664 60.793 61.300 0.262 0.000 1.111 126 I CB 1.592 39.685 38.000 0.155 0.000 1.236 126 I HN 0.164 nan 8.210 nan 0.000 0.452 127 V N 7.370 127.416 119.914 0.220 0.000 2.348 127 V HA 0.223 4.343 4.120 0.000 0.000 0.270 127 V C 0.375 176.542 176.094 0.122 0.000 1.037 127 V CA -0.745 61.667 62.300 0.187 0.000 0.872 127 V CB 1.144 33.093 31.823 0.210 0.000 1.002 127 V HN 0.649 nan 8.190 nan 0.000 0.464 128 K N 5.062 125.522 120.400 0.099 0.000 2.185 128 K HA 0.382 4.702 4.320 0.000 0.000 0.271 128 K C -2.114 174.511 176.600 0.042 0.000 1.013 128 K CA -1.564 54.761 56.287 0.063 0.000 0.943 128 K CB 0.499 33.033 32.500 0.056 0.000 0.998 128 K HN 0.155 nan 8.250 nan 0.000 0.468 129 P HA -0.325 nan 4.420 nan 0.000 0.222 129 P C 0.829 178.121 177.300 -0.014 0.000 1.155 129 P CA 2.019 65.124 63.100 0.007 0.000 0.890 129 P CB -0.062 31.641 31.700 0.005 0.000 0.790 130 D N -1.902 118.492 120.400 -0.011 0.000 2.309 130 D HA -0.104 4.536 4.640 0.000 0.000 0.212 130 D C 1.578 177.845 176.300 -0.054 0.000 0.968 130 D CA 1.626 55.608 54.000 -0.030 0.000 0.882 130 D CB -0.697 40.094 40.800 -0.014 0.000 0.918 130 D HN 0.333 nan 8.370 nan 0.000 0.503 131 G N -0.036 108.745 108.800 -0.031 0.000 2.284 131 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 131 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 131 G C 0.604 175.519 174.900 0.025 0.000 1.009 131 G CA 0.459 45.535 45.100 -0.039 0.000 0.625 131 G HN 0.752 nan 8.290 nan 0.000 0.501 132 T N -0.117 114.453 114.554 0.027 0.000 2.813 132 T HA 0.613 4.963 4.350 0.000 0.000 0.297 132 T C 0.659 175.414 174.700 0.091 0.000 1.036 132 T CA -0.014 62.116 62.100 0.051 0.000 1.044 132 T CB 2.207 71.097 68.868 0.036 0.000 0.993 132 T HN 0.914 nan 8.240 nan 0.000 0.535 133 V N 1.104 121.085 119.914 0.111 0.000 2.834 133 V HA 0.587 4.707 4.120 0.000 0.000 0.301 133 V C 1.088 177.272 176.094 0.150 0.000 1.066 133 V CA -0.030 62.371 62.300 0.169 0.000 1.052 133 V CB 0.841 32.787 31.823 0.205 0.000 1.021 133 V HN 1.214 nan 8.190 nan 0.000 0.480 134 A N 2.605 125.539 122.820 0.190 0.000 2.474 134 A HA 0.472 4.792 4.320 0.000 0.000 0.221 134 A C -0.067 177.662 177.584 0.240 0.000 1.298 134 A CA 0.160 52.300 52.037 0.171 0.000 1.008 134 A CB 0.400 19.487 19.000 0.145 0.000 1.217 134 A HN 0.794 nan 8.150 nan 0.000 0.553 135 Y N -0.362 120.003 120.300 0.108 0.000 2.609 135 Y HA 0.600 5.150 4.550 0.000 0.000 0.336 135 Y C -1.084 174.852 175.900 0.059 0.000 1.129 135 Y CA -0.887 57.258 58.100 0.075 0.000 1.040 135 Y CB 1.340 39.840 38.460 0.067 0.000 1.310 135 Y HN 0.106 nan 8.280 nan 0.000 0.460 136 K N 3.198 123.331 120.400 -0.445 0.000 2.578 136 K HA 0.452 4.772 4.320 0.000 0.000 0.269 136 K C -2.719 173.606 176.600 -0.460 0.000 0.941 136 K CA -0.548 55.465 56.287 -0.458 0.000 0.847 136 K CB 1.877 34.190 32.500 -0.311 0.000 1.397 136 K HN 0.690 nan 8.250 nan 0.000 0.422 137 W N 4.091 125.016 121.300 -0.624 0.000 3.775 137 W HA 0.471 5.132 4.660 0.000 0.000 0.315 137 W C -2.348 173.971 176.519 -0.333 0.000 1.169 137 W CA -0.298 56.821 57.345 -0.377 0.000 1.266 137 W CB 1.237 30.590 29.460 -0.178 0.000 1.269 137 W HN 0.252 nan 8.180 nan 0.000 0.471 138 V N 5.215 124.627 119.914 -0.838 0.000 2.623 138 V HA 0.620 4.740 4.120 0.000 0.000 0.304 138 V C -0.350 175.247 176.094 -0.828 0.000 1.054 138 V CA -0.737 61.075 62.300 -0.814 0.000 0.882 138 V CB 2.094 33.635 31.823 -0.471 0.000 1.002 138 V HN 0.469 nan 8.190 nan 0.000 0.424 139 T N 1.489 115.547 114.554 -0.827 0.000 2.797 139 T HA 0.336 4.686 4.350 0.000 0.000 0.279 139 T C 0.393 174.953 174.700 -0.234 0.000 0.991 139 T CA -0.553 61.258 62.100 -0.482 0.000 0.979 139 T CB 1.927 70.546 68.868 -0.414 0.000 0.943 139 T HN 0.617 nan 8.240 nan 0.000 0.444 140 D N 1.939 122.266 120.400 -0.122 0.000 2.363 140 D HA -0.031 4.609 4.640 0.000 0.000 0.226 140 D C 0.355 176.763 176.300 0.180 0.000 1.020 140 D CA 0.550 54.560 54.000 0.017 0.000 0.892 140 D CB 0.344 41.128 40.800 -0.026 0.000 0.900 140 D HN 0.514 nan 8.370 nan 0.000 0.531 141 N N 0.651 119.401 118.700 0.084 0.000 2.581 141 N HA 0.069 4.809 4.740 0.000 0.000 0.279 141 N C -2.428 173.119 175.510 0.062 0.000 1.124 141 N CA -1.342 51.739 53.050 0.052 0.000 0.833 141 N CB 2.216 40.720 38.487 0.029 0.000 1.338 141 N HN -0.229 nan 8.380 nan 0.000 0.533 142 P HA -0.061 nan 4.420 nan 0.000 0.240 142 P C 1.147 178.520 177.300 0.122 0.000 1.186 142 P CA 0.333 63.499 63.100 0.111 0.000 0.755 142 P CB 0.461 32.216 31.700 0.092 0.000 0.870 143 L N -1.260 120.022 121.223 0.098 0.000 2.341 143 L HA 0.065 4.405 4.340 0.000 0.000 0.214 143 L C 1.020 177.974 176.870 0.141 0.000 1.115 143 L CA 0.292 55.194 54.840 0.104 0.000 0.820 143 L CB -0.325 41.776 42.059 0.070 0.000 0.944 143 L HN -0.034 nan 8.230 nan 0.000 0.452 144 N N 1.097 119.907 118.700 0.183 0.000 2.530 144 N HA 0.140 4.880 4.740 0.000 0.000 0.273 144 N C -0.456 175.267 175.510 0.355 0.000 1.173 144 N CA 0.185 53.384 53.050 0.248 0.000 0.967 144 N CB 1.047 39.725 38.487 0.319 0.000 1.109 144 N HN 0.144 nan 8.380 nan 0.000 0.453 145 E N 1.201 121.511 120.200 0.183 0.000 2.222 145 E HA 0.418 4.768 4.350 0.000 0.000 0.267 145 E C -2.092 174.233 176.600 -0.458 0.000 0.963 145 E CA -1.615 54.799 56.400 0.024 0.000 0.837 145 E CB 1.400 31.087 29.700 -0.022 0.000 1.183 145 E HN 0.398 nan 8.360 nan 0.000 0.403 146 P HA 0.064 nan 4.420 nan 0.000 0.279 146 P C -0.842 175.825 177.300 -1.056 0.000 1.252 146 P CA -0.381 61.898 63.100 -1.367 0.000 0.811 146 P CB 0.733 31.817 31.700 -1.027 0.000 1.035 147 D N 1.021 120.973 120.400 -0.746 0.000 2.435 147 D HA 0.027 4.667 4.640 0.000 0.000 0.230 147 D C 0.876 176.932 176.300 -0.406 0.000 1.215 147 D CA -0.229 53.486 54.000 -0.475 0.000 0.947 147 D CB -0.389 40.252 40.800 -0.264 0.000 1.048 147 D HN 0.188 nan 8.370 nan 0.000 0.512 148 Y N 1.648 121.747 120.300 -0.335 0.000 2.102 148 Y HA -0.260 4.291 4.550 0.000 0.000 0.280 148 Y C 2.085 177.886 175.900 -0.166 0.000 1.178 148 Y CA 1.313 59.165 58.100 -0.415 0.000 1.146 148 Y CB -0.162 37.900 38.460 -0.665 0.000 0.968 148 Y HN 0.367 nan 8.280 nan 0.000 0.504 149 D N -0.032 120.374 120.400 0.009 0.000 2.117 149 D HA -0.189 4.451 4.640 0.000 0.000 0.197 149 D C 2.006 178.286 176.300 -0.032 0.000 0.987 149 D CA 1.451 55.449 54.000 -0.004 0.000 0.829 149 D CB -0.418 40.376 40.800 -0.010 0.000 0.961 149 D HN 0.548 nan 8.370 nan 0.000 0.460 150 E N 0.847 121.009 120.200 -0.063 0.000 2.058 150 E HA -0.161 4.189 4.350 0.000 0.000 0.194 150 E C 2.106 178.603 176.600 -0.172 0.000 0.997 150 E CA 1.008 57.369 56.400 -0.065 0.000 0.801 150 E CB 0.127 29.813 29.700 -0.025 0.000 0.746 150 E HN -0.027 nan 8.360 nan 0.000 0.450 151 V N 0.601 120.375 119.914 -0.234 0.000 2.216 151 V HA -0.287 3.833 4.120 0.000 0.000 0.242 151 V C 2.498 178.489 176.094 -0.171 0.000 1.042 151 V CA 1.771 63.853 62.300 -0.364 0.000 0.991 151 V CB -0.678 31.086 31.823 -0.099 0.000 0.633 151 V HN 0.252 nan 8.190 nan 0.000 0.449 152 V N 0.457 120.373 119.914 0.003 0.000 2.311 152 V HA -0.402 3.718 4.120 0.000 0.000 0.256 152 V C 2.550 178.631 176.094 -0.023 0.000 1.077 152 V CA 2.777 65.090 62.300 0.022 0.000 1.067 152 V CB -1.010 30.860 31.823 0.078 0.000 0.659 152 V HN 0.559 nan 8.190 nan 0.000 0.451 153 R N -0.123 120.356 120.500 -0.035 0.000 2.070 153 R HA -0.178 4.162 4.340 0.000 0.000 0.233 153 R C 2.362 178.640 176.300 -0.036 0.000 1.137 153 R CA 1.784 57.867 56.100 -0.028 0.000 0.945 153 R CB -0.282 30.005 30.300 -0.021 0.000 0.845 153 R HN 0.509 nan 8.270 nan 0.000 0.430 154 E N 0.214 120.369 120.200 -0.074 0.000 2.160 154 E HA -0.184 4.166 4.350 0.000 0.000 0.195 154 E C 1.768 178.342 176.600 -0.044 0.000 0.991 154 E CA 1.328 57.693 56.400 -0.058 0.000 0.810 154 E CB -0.110 29.510 29.700 -0.133 0.000 0.742 154 E HN 0.511 nan 8.360 nan 0.000 0.466 155 A N 1.265 124.046 122.820 -0.065 0.000 1.930 155 A HA -0.102 4.218 4.320 0.000 0.000 0.215 155 A C 1.999 179.573 177.584 -0.016 0.000 1.176 155 A CA 0.887 52.901 52.037 -0.038 0.000 0.632 155 A CB -0.226 18.744 19.000 -0.049 0.000 0.819 155 A HN 0.113 nan 8.150 nan 0.000 0.445 156 N N -0.077 118.614 118.700 -0.014 0.000 2.216 156 N HA -0.073 4.667 4.740 0.000 0.000 0.183 156 N C 1.596 177.106 175.510 0.000 0.000 1.017 156 N CA 1.131 54.178 53.050 -0.004 0.000 0.861 156 N CB -0.125 38.361 38.487 -0.002 0.000 0.986 156 N HN 0.523 nan 8.380 nan 0.000 0.428 157 K N 0.717 121.118 120.400 0.001 0.000 2.026 157 K HA -0.002 4.318 4.320 0.000 0.000 0.208 157 K C 2.091 178.697 176.600 0.011 0.000 1.048 157 K CA 0.855 57.146 56.287 0.007 0.000 0.929 157 K CB -0.068 32.439 32.500 0.012 0.000 0.713 157 K HN 0.120 nan 8.250 nan 0.000 0.439 158 I N 1.116 121.693 120.570 0.013 0.000 2.264 158 I HA -0.297 3.873 4.170 0.000 0.000 0.248 158 I C 2.450 178.575 176.117 0.013 0.000 1.111 158 I CA 1.150 62.461 61.300 0.017 0.000 1.382 158 I CB -0.341 37.672 38.000 0.022 0.000 1.060 158 I HN 0.177 nan 8.210 nan 0.000 0.418 159 A N 0.653 123.478 122.820 0.008 0.000 1.930 159 A HA -0.075 4.245 4.320 0.000 0.000 0.217 159 A C 2.410 179.998 177.584 0.007 0.000 1.175 159 A CA 1.728 53.769 52.037 0.007 0.000 0.627 159 A CB -1.230 17.772 19.000 0.004 0.000 0.815 159 A HN 0.459 nan 8.150 nan 0.000 0.443 160 G N -0.760 108.044 108.800 0.007 0.000 2.464 160 G HA2 -0.071 3.889 3.960 0.000 0.000 0.217 160 G HA3 -0.071 3.889 3.960 0.000 0.000 0.217 160 G C 1.370 176.274 174.900 0.007 0.000 1.138 160 G CA 0.783 45.886 45.100 0.006 0.000 0.793 160 G HN 0.642 nan 8.290 nan 0.000 0.539 161 E N -0.445 119.761 120.200 0.009 0.000 2.250 161 E HA 0.079 4.429 4.350 0.000 0.000 0.192 161 E C 1.797 178.403 176.600 0.009 0.000 0.986 161 E CA -0.092 56.314 56.400 0.010 0.000 0.849 161 E CB 0.087 29.795 29.700 0.014 0.000 0.797 161 E HN 0.228 nan 8.360 nan 0.000 0.482 162 L N 0.706 121.935 121.223 0.009 0.000 2.610 162 L HA 0.015 4.356 4.340 0.000 0.000 0.232 162 L C 0.519 177.392 176.870 0.006 0.000 1.149 162 L CA 0.769 55.614 54.840 0.008 0.000 0.872 162 L CB 0.086 42.151 42.059 0.009 0.000 0.992 162 L HN -0.140 nan 8.230 nan 0.000 0.447 163 V N 0.000 119.917 119.914 0.005 0.000 2.409 163 V HA 0.000 4.120 4.120 0.000 0.000 0.244 163 V CA 0.000 62.303 62.300 0.004 0.000 1.235 163 V CB 0.000 31.825 31.823 0.004 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556