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 3ljn_1_A DATA FIRST_RESID 12 DATA SEQUENCE SDDENXEKIH VAARKGQTDE VRRLIETGVS PTIQNRFGCT ALHLACKFGC DATA SEQUENCE VDTAKYLASV GEVHSLWHGQ KPIHLAVXAN KTDLVVALVE GAKERGQXPE DATA SEQUENCE SLLNECDERE VNEIGSHVKH CKGQTALHWC VGLGPEYLEX IKILVQLGAS DATA SEQUENCE PTAKDKADET PLXRAXEFRN REALDLXXDT VPSKSSLRLD YANKQGNSHL DATA SEQUENCE HWAILINWED VAXRFVEXGI DVNXEDNEHT VPLYLSVRAA XVLLTKELLQ DATA SEQUENCE KTDVFLIQAC PYHNGTTVLP DRVVWLDFVP AAADPSKQEV LQLLQEKLDE DATA SEQUENCE VVRS 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.587 174.600 -0.022 0.000 1.055 12 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 12 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 13 D N 1.670 122.057 120.400 -0.023 0.000 2.117 13 D HA -0.022 4.623 4.640 0.009 0.000 0.198 13 D C 0.878 177.154 176.300 -0.039 0.000 0.982 13 D CA 1.276 55.261 54.000 -0.025 0.000 0.828 13 D CB -0.353 40.434 40.800 -0.022 0.000 0.967 13 D HN 0.448 nan 8.370 nan 0.000 0.464 14 D N 0.627 120.999 120.400 -0.047 0.000 2.269 14 D HA -0.109 4.537 4.640 0.009 0.000 0.208 14 D C 1.762 178.019 176.300 -0.071 0.000 0.963 14 D CA 0.432 54.390 54.000 -0.069 0.000 0.864 14 D CB -0.058 40.703 40.800 -0.065 0.000 0.936 14 D HN 0.368 nan 8.370 nan 0.000 0.505 15 E N 0.101 120.271 120.200 -0.050 0.000 2.347 15 E HA -0.064 4.292 4.350 0.009 0.000 0.196 15 E C 0.624 177.199 176.600 -0.041 0.000 1.008 15 E CA 0.218 56.592 56.400 -0.043 0.000 0.852 15 E CB 0.367 30.049 29.700 -0.029 0.000 0.783 15 E HN 0.077 nan 8.360 nan 0.000 0.505 19 K N 1.236 121.619 120.400 -0.028 0.000 2.057 19 K HA 0.095 4.420 4.320 0.009 0.000 0.206 19 K C 2.249 178.866 176.600 0.029 0.000 1.050 19 K CA 1.255 57.541 56.287 -0.002 0.000 0.935 19 K CB 0.203 32.701 32.500 -0.003 0.000 0.715 19 K HN 0.095 nan 8.250 nan 0.000 0.439 20 I N 0.705 121.310 120.570 0.059 0.000 2.286 20 I HA -0.266 3.909 4.170 0.009 0.000 0.245 20 I C 2.173 178.372 176.117 0.136 0.000 1.104 20 I CA 1.321 62.679 61.300 0.096 0.000 1.397 20 I CB -0.025 38.045 38.000 0.115 0.000 1.072 20 I HN 0.299 nan 8.210 nan 0.000 0.417 21 H N -0.523 118.528 119.070 -0.033 0.000 2.353 21 H HA -0.151 4.410 4.556 0.009 0.000 0.300 21 H C 2.369 177.656 175.328 -0.068 0.000 1.090 21 H CA 1.600 57.618 56.048 -0.050 0.000 1.327 21 H CB 0.090 29.814 29.762 -0.063 0.000 1.383 21 H HN 0.246 nan 8.280 nan 0.000 0.508 22 V N 1.089 121.046 119.914 0.071 0.000 2.295 22 V HA -0.279 3.846 4.120 0.009 0.000 0.246 22 V C 2.763 178.833 176.094 -0.040 0.000 1.049 22 V CA 1.680 63.973 62.300 -0.011 0.000 1.024 22 V CB -0.830 30.985 31.823 -0.012 0.000 0.648 22 V HN 0.496 nan 8.190 nan 0.000 0.447 23 A N -0.224 122.588 122.820 -0.013 0.000 1.898 23 A HA -0.063 4.263 4.320 0.009 0.000 0.216 23 A C 2.430 179.998 177.584 -0.028 0.000 1.181 23 A CA 1.938 53.963 52.037 -0.019 0.000 0.620 23 A CB -0.780 18.220 19.000 -0.001 0.000 0.819 23 A HN 0.562 nan 8.150 nan 0.000 0.442 24 A N -0.308 122.499 122.820 -0.021 0.000 1.883 24 A HA -0.210 4.115 4.320 0.009 0.000 0.217 24 A C 2.273 179.818 177.584 -0.065 0.000 1.186 24 A CA 1.770 53.791 52.037 -0.026 0.000 0.624 24 A CB -0.572 18.403 19.000 -0.041 0.000 0.822 24 A HN 0.512 nan 8.150 nan 0.000 0.444 25 R N -0.097 120.317 120.500 -0.143 0.000 2.105 25 R HA -0.135 4.210 4.340 0.009 0.000 0.239 25 R C 1.378 177.497 176.300 -0.302 0.000 1.135 25 R CA 1.853 57.742 56.100 -0.351 0.000 0.967 25 R CB -0.171 29.851 30.300 -0.463 0.000 0.861 25 R HN 0.525 nan 8.270 nan 0.000 0.442 26 K N -1.112 119.189 120.400 -0.165 0.000 2.404 26 K HA 0.119 4.444 4.320 0.009 0.000 0.194 26 K C 0.510 177.083 176.600 -0.045 0.000 1.023 26 K CA 0.496 56.721 56.287 -0.104 0.000 1.094 26 K CB 0.744 33.197 32.500 -0.079 0.000 0.841 26 K HN 0.384 nan 8.250 nan 0.000 0.523 27 G N 2.425 111.209 108.800 -0.027 0.000 2.272 27 G HA2 -0.301 3.664 3.960 0.009 0.000 0.280 27 G HA3 -0.301 3.664 3.960 0.009 0.000 0.280 27 G C -0.388 174.508 174.900 -0.007 0.000 1.067 27 G CA -0.059 45.041 45.100 0.001 0.000 0.902 27 G HN 0.408 nan 8.290 nan 0.000 0.500 28 Q N 0.176 119.967 119.800 -0.014 0.000 2.771 28 Q HA 0.321 4.666 4.340 0.009 0.000 0.239 28 Q C 1.700 177.687 176.000 -0.022 0.000 1.231 28 Q CA 0.189 55.981 55.803 -0.019 0.000 1.056 28 Q CB 0.276 29.001 28.738 -0.022 0.000 1.284 28 Q HN 0.476 nan 8.270 nan 0.000 0.558 29 T N -0.493 114.044 114.554 -0.028 0.000 2.708 29 T HA -0.196 4.159 4.350 0.009 0.000 0.266 29 T C 1.337 175.969 174.700 -0.113 0.000 1.037 29 T CA 1.185 63.251 62.100 -0.057 0.000 1.146 29 T CB -0.060 68.769 68.868 -0.065 0.000 0.865 29 T HN 0.463 nan 8.240 nan 0.000 0.435 30 D N 1.236 121.581 120.400 -0.092 0.000 2.230 30 D HA -0.198 4.447 4.640 0.009 0.000 0.189 30 D C 2.175 178.429 176.300 -0.077 0.000 1.006 30 D CA 1.801 55.748 54.000 -0.089 0.000 0.853 30 D CB -0.287 40.478 40.800 -0.057 0.000 0.959 30 D HN 0.348 nan 8.370 nan 0.000 0.449 31 E N -0.479 119.692 120.200 -0.049 0.000 2.152 31 E HA -0.040 4.315 4.350 0.009 0.000 0.192 31 E C 2.158 178.747 176.600 -0.019 0.000 0.983 31 E CA 0.348 56.730 56.400 -0.030 0.000 0.818 31 E CB -0.210 29.478 29.700 -0.021 0.000 0.758 31 E HN 0.180 nan 8.360 nan 0.000 0.467 32 V N 0.962 120.867 119.914 -0.015 0.000 2.307 32 V HA -0.199 3.926 4.120 0.009 0.000 0.245 32 V C 2.393 178.505 176.094 0.030 0.000 1.045 32 V CA 1.694 64.011 62.300 0.027 0.000 1.024 32 V CB -0.378 31.484 31.823 0.065 0.000 0.651 32 V HN 0.243 nan 8.190 nan 0.000 0.449 33 R N -0.161 120.285 120.500 -0.090 0.000 2.083 33 R HA -0.181 4.164 4.340 0.009 0.000 0.237 33 R C 2.394 178.666 176.300 -0.047 0.000 1.137 33 R CA 1.625 57.624 56.100 -0.168 0.000 0.951 33 R CB -0.689 29.399 30.300 -0.352 0.000 0.851 33 R HN 0.427 nan 8.270 nan 0.000 0.434 34 R N 0.788 121.259 120.500 -0.048 0.000 2.083 34 R HA -0.101 4.245 4.340 0.009 0.000 0.237 34 R C 2.468 178.770 176.300 0.003 0.000 1.137 34 R CA 1.322 57.408 56.100 -0.023 0.000 0.951 34 R CB -0.291 29.994 30.300 -0.026 0.000 0.851 34 R HN 0.150 nan 8.270 nan 0.000 0.434 35 L N 0.147 121.379 121.223 0.014 0.000 2.083 35 L HA -0.177 4.168 4.340 0.009 0.000 0.209 35 L C 2.312 179.207 176.870 0.041 0.000 1.083 35 L CA 1.207 56.062 54.840 0.026 0.000 0.752 35 L CB -0.224 41.854 42.059 0.032 0.000 0.899 35 L HN 0.221 nan 8.230 nan 0.000 0.433 36 I N -0.754 119.855 120.570 0.066 0.000 2.286 36 I HA -0.220 3.956 4.170 0.009 0.000 0.245 36 I C 2.379 178.538 176.117 0.069 0.000 1.104 36 I CA 1.027 62.378 61.300 0.086 0.000 1.397 36 I CB -0.221 37.876 38.000 0.162 0.000 1.072 36 I HN 0.209 nan 8.210 nan 0.000 0.417 37 E N 0.362 120.598 120.200 0.059 0.000 2.085 37 E HA -0.247 4.109 4.350 0.009 0.000 0.194 37 E C 1.966 178.582 176.600 0.027 0.000 0.994 37 E CA 2.027 58.451 56.400 0.040 0.000 0.801 37 E CB -0.155 29.557 29.700 0.021 0.000 0.743 37 E HN 0.546 nan 8.360 nan 0.000 0.453 38 T N -2.952 111.615 114.554 0.022 0.000 3.160 38 T HA 0.189 4.544 4.350 0.009 0.000 0.257 38 T C 1.260 175.971 174.700 0.018 0.000 1.147 38 T CA 0.462 62.571 62.100 0.016 0.000 1.064 38 T CB 0.401 69.275 68.868 0.010 0.000 0.949 38 T HN 0.293 nan 8.240 nan 0.000 0.526 39 G N 0.334 109.149 108.800 0.025 0.000 2.134 39 G HA2 -0.177 3.788 3.960 0.009 0.000 0.209 39 G HA3 -0.177 3.788 3.960 0.009 0.000 0.209 39 G C -0.100 174.813 174.900 0.023 0.000 0.993 39 G CA -0.278 44.836 45.100 0.023 0.000 0.669 39 G HN 0.661 nan 8.290 nan 0.000 0.519 40 V N 1.720 121.650 119.914 0.028 0.000 2.470 40 V HA 0.492 4.617 4.120 0.009 0.000 0.276 40 V C 1.378 177.494 176.094 0.036 0.000 1.040 40 V CA 0.508 62.826 62.300 0.029 0.000 1.008 40 V CB 1.334 33.177 31.823 0.033 0.000 0.990 40 V HN 0.808 nan 8.190 nan 0.000 0.477 41 S N 7.287 123.006 115.700 0.031 0.000 2.537 41 S HA 0.165 4.640 4.470 0.009 0.000 0.286 41 S C -1.024 173.599 174.600 0.038 0.000 1.299 41 S CA -0.840 57.379 58.200 0.032 0.000 1.067 41 S CB 0.994 64.212 63.200 0.029 0.000 0.864 41 S HN 0.624 nan 8.310 nan 0.000 0.494 42 P HA -0.059 nan 4.420 nan 0.000 0.216 42 P C 1.010 178.322 177.300 0.021 0.000 1.150 42 P CA 1.320 64.432 63.100 0.019 0.000 0.837 42 P CB -0.308 31.379 31.700 -0.023 0.000 0.786 43 T N -3.349 111.219 114.554 0.024 0.000 3.330 43 T HA 0.228 4.583 4.350 0.009 0.000 0.249 43 T C 0.504 175.245 174.700 0.068 0.000 0.980 43 T CA -0.454 61.667 62.100 0.034 0.000 0.920 43 T CB -1.224 67.665 68.868 0.036 0.000 1.065 43 T HN 0.011 nan 8.240 nan 0.000 0.588 44 I N 2.850 123.471 120.570 0.086 0.000 2.496 44 I HA 0.218 4.393 4.170 0.009 0.000 0.285 44 I C 0.160 176.376 176.117 0.165 0.000 1.080 44 I CA -0.606 60.752 61.300 0.096 0.000 1.404 44 I CB 0.717 38.761 38.000 0.073 0.000 1.403 44 I HN 0.451 nan 8.210 nan 0.000 0.539 45 Q N 5.929 125.788 119.800 0.098 0.000 2.241 45 Q HA 0.452 4.797 4.340 0.009 0.000 0.262 45 Q C -1.124 174.891 176.000 0.024 0.000 1.014 45 Q CA -1.087 54.774 55.803 0.097 0.000 0.885 45 Q CB 1.409 30.180 28.738 0.055 0.000 1.311 45 Q HN 0.671 nan 8.270 nan 0.000 0.461 46 N N -0.331 118.384 118.700 0.024 0.000 2.518 46 N HA 0.158 4.903 4.740 0.009 0.000 0.284 46 N C 0.577 176.021 175.510 -0.110 0.000 1.230 46 N CA -0.965 52.048 53.050 -0.061 0.000 0.941 46 N CB 0.808 39.283 38.487 -0.020 0.000 1.219 46 N HN 0.797 nan 8.380 nan 0.000 0.560 47 R N -0.639 119.714 120.500 -0.244 0.000 2.211 47 R HA -0.099 4.246 4.340 0.009 0.000 0.240 47 R C 0.095 176.137 176.300 -0.431 0.000 1.144 47 R CA 1.390 57.261 56.100 -0.383 0.000 0.992 47 R CB -0.859 29.125 30.300 -0.525 0.000 0.869 47 R HN 0.530 nan 8.270 nan 0.000 0.462 48 F N 0.727 120.660 119.950 -0.028 0.000 2.660 48 F HA 0.385 4.917 4.527 0.009 0.000 0.302 48 F C 1.490 177.261 175.800 -0.048 0.000 1.103 48 F CA 0.217 58.214 58.000 -0.004 0.000 1.340 48 F CB 0.630 39.654 39.000 0.040 0.000 1.048 48 F HN 0.252 nan 8.300 nan 0.000 0.551 49 G N 0.454 109.274 108.800 0.033 0.000 2.168 49 G HA2 -0.352 3.613 3.960 0.009 0.000 0.257 49 G HA3 -0.352 3.613 3.960 0.009 0.000 0.257 49 G C 0.297 175.097 174.900 -0.167 0.000 0.997 49 G CA 0.107 45.205 45.100 -0.003 0.000 0.708 49 G HN 0.499 nan 8.290 nan 0.000 0.520 50 C N 1.532 120.609 119.300 -0.371 0.000 2.536 50 C HA 0.847 5.313 4.460 0.009 0.000 0.396 50 C C 1.203 176.044 174.990 -0.249 0.000 1.279 50 C CA 0.826 59.413 59.018 -0.719 0.000 2.148 50 C CB 0.310 27.263 27.740 -1.313 0.000 2.584 50 C HN 1.168 nan 8.230 nan 0.000 0.579 51 T N 2.143 116.620 114.554 -0.128 0.000 2.864 51 T HA 0.623 4.978 4.350 0.009 0.000 0.289 51 T C 0.860 175.346 174.700 -0.357 0.000 1.082 51 T CA -0.022 61.981 62.100 -0.162 0.000 1.009 51 T CB 1.314 70.221 68.868 0.064 0.000 1.234 51 T HN 1.146 nan 8.240 nan 0.000 0.526 52 A N 0.384 122.982 122.820 -0.371 0.000 1.917 52 A HA 0.000 4.325 4.320 0.009 0.000 0.219 52 A C 2.140 179.651 177.584 -0.123 0.000 1.182 52 A CA 1.890 53.767 52.037 -0.267 0.000 0.633 52 A CB -1.140 17.793 19.000 -0.112 0.000 0.819 52 A HN 0.795 nan 8.150 nan 0.000 0.448 53 L N -0.687 120.476 121.223 -0.099 0.000 2.056 53 L HA -0.103 4.242 4.340 0.009 0.000 0.207 53 L C 2.204 179.047 176.870 -0.045 0.000 1.078 53 L CA 2.426 57.214 54.840 -0.088 0.000 0.749 53 L CB -1.159 40.810 42.059 -0.151 0.000 0.901 53 L HN 0.575 nan 8.230 nan 0.000 0.433 54 H N -1.045 118.017 119.070 -0.015 0.000 2.321 54 H HA -0.230 4.332 4.556 0.009 0.000 0.295 54 H C 2.215 177.624 175.328 0.135 0.000 1.102 54 H CA 2.400 58.502 56.048 0.089 0.000 1.266 54 H CB -0.281 29.533 29.762 0.087 0.000 1.363 54 H HN 0.282 nan 8.280 nan 0.000 0.492 55 L N -0.397 120.922 121.223 0.160 0.000 2.093 55 L HA -0.129 4.216 4.340 0.009 0.000 0.208 55 L C 2.704 179.742 176.870 0.280 0.000 1.085 55 L CA 0.792 55.765 54.840 0.222 0.000 0.755 55 L CB -0.359 41.712 42.059 0.019 0.000 0.904 55 L HN 0.357 nan 8.230 nan 0.000 0.435 56 A N -0.888 122.015 122.820 0.138 0.000 1.883 56 A HA -0.253 4.072 4.320 0.009 0.000 0.217 56 A C 2.358 180.032 177.584 0.151 0.000 1.186 56 A CA 2.006 54.119 52.037 0.128 0.000 0.624 56 A CB -1.253 17.784 19.000 0.061 0.000 0.822 56 A HN 0.555 nan 8.150 nan 0.000 0.444 57 C N -0.876 118.498 119.300 0.124 0.000 2.435 57 C HA -0.003 4.462 4.460 0.009 0.000 0.279 57 C C 2.627 177.677 174.990 0.100 0.000 1.321 57 C CA 1.188 60.264 59.018 0.096 0.000 1.752 57 C CB -1.028 26.755 27.740 0.071 0.000 1.959 57 C HN 0.724 nan 8.230 nan 0.000 0.500 58 K N -0.099 120.391 120.400 0.150 0.000 2.155 58 K HA -0.053 4.272 4.320 0.009 0.000 0.203 58 K C 0.978 177.488 176.600 -0.149 0.000 1.052 58 K CA 1.412 57.704 56.287 0.008 0.000 0.948 58 K CB -0.133 32.403 32.500 0.059 0.000 0.728 58 K HN 0.466 nan 8.250 nan 0.000 0.448 59 F N -0.236 119.755 119.950 0.069 0.000 2.664 59 F HA 0.250 4.782 4.527 0.009 0.000 0.303 59 F C 1.264 177.084 175.800 0.033 0.000 1.092 59 F CA 0.410 58.439 58.000 0.049 0.000 1.305 59 F CB 1.248 40.278 39.000 0.049 0.000 1.054 59 F HN 0.323 nan 8.300 nan 0.000 0.565 60 G N -0.426 108.461 108.800 0.145 0.000 3.076 60 G HA2 -0.301 3.664 3.960 0.009 0.000 0.256 60 G HA3 -0.301 3.664 3.960 0.009 0.000 0.256 60 G C 0.411 175.367 174.900 0.093 0.000 1.589 60 G CA -0.437 44.720 45.100 0.094 0.000 1.044 60 G HN 0.246 nan 8.290 nan 0.000 0.563 61 C N -0.091 119.262 119.300 0.089 0.000 3.899 61 C HA -0.091 4.374 4.460 0.009 0.000 0.297 61 C C 2.368 177.391 174.990 0.056 0.000 1.371 61 C CA 0.377 59.438 59.018 0.071 0.000 2.088 61 C CB -2.872 24.918 27.740 0.084 0.000 1.346 61 C HN 1.280 nan 8.230 nan 0.000 0.658 62 V N 0.862 120.802 119.914 0.044 0.000 2.282 62 V HA -0.256 3.869 4.120 0.009 0.000 0.249 62 V C 2.293 178.411 176.094 0.039 0.000 1.057 62 V CA 2.639 64.961 62.300 0.035 0.000 1.032 62 V CB -0.127 31.712 31.823 0.026 0.000 0.645 62 V HN 0.696 nan 8.190 nan 0.000 0.447 63 D N -0.733 119.691 120.400 0.040 0.000 2.123 63 D HA -0.103 4.542 4.640 0.009 0.000 0.200 63 D C 2.243 178.589 176.300 0.076 0.000 0.976 63 D CA 1.718 55.745 54.000 0.047 0.000 0.831 63 D CB -0.515 40.302 40.800 0.028 0.000 0.974 63 D HN 0.403 nan 8.370 nan 0.000 0.469 64 T N 1.255 115.850 114.554 0.069 0.000 2.720 64 T HA -0.145 4.210 4.350 0.009 0.000 0.268 64 T C 2.056 176.820 174.700 0.107 0.000 1.037 64 T CA 1.575 63.734 62.100 0.098 0.000 1.144 64 T CB -0.247 68.660 68.868 0.065 0.000 0.864 64 T HN 0.197 nan 8.240 nan 0.000 0.444 65 A N 1.641 124.501 122.820 0.066 0.000 1.855 65 A HA -0.095 4.230 4.320 0.009 0.000 0.215 65 A C 2.215 179.813 177.584 0.024 0.000 1.191 65 A CA 2.052 54.110 52.037 0.035 0.000 0.613 65 A CB -0.636 18.380 19.000 0.027 0.000 0.829 65 A HN 0.494 nan 8.150 nan 0.000 0.442 66 K N -1.665 118.761 120.400 0.042 0.000 2.059 66 K HA -0.264 4.061 4.320 0.009 0.000 0.212 66 K C 1.929 178.562 176.600 0.055 0.000 1.050 66 K CA 2.190 58.501 56.287 0.040 0.000 0.927 66 K CB -0.492 32.041 32.500 0.054 0.000 0.714 66 K HN 0.512 nan 8.250 nan 0.000 0.447 67 Y N 1.154 121.447 120.300 -0.011 0.000 2.070 67 Y HA -0.185 4.370 4.550 0.009 0.000 0.279 67 Y C 1.804 177.694 175.900 -0.016 0.000 1.134 67 Y CA 1.801 59.894 58.100 -0.012 0.000 1.113 67 Y CB -0.485 37.970 38.460 -0.009 0.000 0.981 67 Y HN 0.027 nan 8.280 nan 0.000 0.487 68 L N -0.087 121.035 121.223 -0.168 0.000 2.127 68 L HA -0.255 4.090 4.340 0.009 0.000 0.211 68 L C 2.697 179.424 176.870 -0.239 0.000 1.089 68 L CA 1.178 55.867 54.840 -0.253 0.000 0.757 68 L CB -0.931 41.083 42.059 -0.074 0.000 0.899 68 L HN 0.388 nan 8.230 nan 0.000 0.434 69 A N -0.246 122.476 122.820 -0.163 0.000 2.019 69 A HA -0.207 4.118 4.320 0.009 0.000 0.219 69 A C 2.472 179.963 177.584 -0.154 0.000 1.164 69 A CA 1.889 53.844 52.037 -0.136 0.000 0.644 69 A CB -0.530 18.417 19.000 -0.088 0.000 0.805 69 A HN 0.534 nan 8.150 nan 0.000 0.449 70 S N -1.474 114.104 115.700 -0.205 0.000 2.496 70 S HA 0.071 4.547 4.470 0.009 0.000 0.224 70 S C 1.345 175.816 174.600 -0.215 0.000 0.996 70 S CA 1.032 59.123 58.200 -0.182 0.000 0.927 70 S CB 0.069 63.177 63.200 -0.153 0.000 0.774 70 S HN 0.199 nan 8.310 nan 0.000 0.524 71 V N 0.483 120.213 119.914 -0.306 0.000 3.523 71 V HA 0.456 4.581 4.120 0.009 0.000 0.255 71 V C 1.049 177.055 176.094 -0.148 0.000 1.226 71 V CA 0.765 62.912 62.300 -0.254 0.000 1.092 71 V CB 0.495 32.087 31.823 -0.385 0.000 0.817 71 V HN 0.656 nan 8.190 nan 0.000 0.458 72 G N 0.076 108.788 108.800 -0.146 0.000 2.734 72 G HA2 0.437 4.402 3.960 0.009 0.000 0.293 72 G HA3 0.437 4.402 3.960 0.009 0.000 0.293 72 G C -1.239 173.587 174.900 -0.124 0.000 1.422 72 G CA -0.395 44.644 45.100 -0.102 0.000 1.177 72 G HN 0.078 nan 8.290 nan 0.000 0.565 73 E N 1.910 122.032 120.200 -0.129 0.000 2.265 73 E HA 0.303 4.658 4.350 0.009 0.000 0.272 73 E C 0.116 176.521 176.600 -0.325 0.000 1.067 73 E CA -0.382 55.877 56.400 -0.235 0.000 0.900 73 E CB 0.951 30.495 29.700 -0.259 0.000 1.017 73 E HN 0.193 nan 8.360 nan 0.000 0.431 74 V N 6.413 126.159 119.914 -0.280 0.000 2.479 74 V HA -0.031 4.094 4.120 0.009 0.000 0.281 74 V C 0.461 176.404 176.094 -0.252 0.000 1.031 74 V CA 0.167 62.347 62.300 -0.200 0.000 1.038 74 V CB 0.582 32.287 31.823 -0.196 0.000 0.981 74 V HN 0.739 nan 8.190 nan 0.000 0.478 75 H N 3.045 122.147 119.070 0.052 0.000 2.472 75 H HA 0.308 4.869 4.556 0.008 0.000 0.287 75 H C 0.558 175.944 175.328 0.096 0.000 1.112 75 H CA 0.159 56.247 56.048 0.066 0.000 1.021 75 H CB 0.681 30.470 29.762 0.046 0.000 1.635 75 H HN 0.714 nan 8.280 nan 0.000 0.559 76 S N 0.016 115.848 115.700 0.221 0.000 2.627 76 S HA 0.687 5.162 4.470 0.009 0.000 0.283 76 S C -0.657 174.112 174.600 0.281 0.000 1.127 76 S CA -0.901 57.430 58.200 0.218 0.000 0.863 76 S CB 2.433 65.742 63.200 0.183 0.000 1.121 76 S HN 0.095 nan 8.310 nan 0.000 0.479 77 L N 1.129 122.482 121.223 0.217 0.000 2.346 77 L HA 0.654 4.999 4.340 0.009 0.000 0.274 77 L C -1.411 175.557 176.870 0.163 0.000 1.007 77 L CA -0.489 54.489 54.840 0.230 0.000 0.818 77 L CB 1.754 43.919 42.059 0.175 0.000 1.284 77 L HN 0.832 nan 8.230 nan 0.000 0.424 78 W N 3.551 124.754 121.300 -0.161 0.000 2.475 78 W HA 0.405 5.070 4.660 0.009 0.000 0.320 78 W C 0.033 176.456 176.519 -0.161 0.000 1.022 78 W CA -0.618 56.534 57.345 -0.321 0.000 1.240 78 W CB 0.143 29.229 29.460 -0.622 0.000 1.328 78 W HN 0.557 nan 8.180 nan 0.000 0.439 79 H N 3.703 122.723 119.070 -0.083 0.000 2.655 79 H HA -0.184 4.377 4.556 0.008 0.000 0.313 79 H C 1.502 176.767 175.328 -0.105 0.000 1.141 79 H CA 1.832 57.769 56.048 -0.186 0.000 1.138 79 H CB -1.392 28.098 29.762 -0.454 0.000 1.446 79 H HN 1.147 nan 8.280 nan 0.000 0.415 80 G N -0.375 108.471 108.800 0.077 0.000 2.162 80 G HA2 -0.301 3.664 3.960 0.009 0.000 0.260 80 G HA3 -0.301 3.664 3.960 0.009 0.000 0.260 80 G C 0.116 175.041 174.900 0.043 0.000 0.976 80 G CA 0.638 45.774 45.100 0.060 0.000 0.655 80 G HN 0.610 nan 8.290 nan 0.000 0.533 81 Q N -0.972 118.880 119.800 0.087 0.000 2.387 81 Q HA 0.706 5.051 4.340 0.009 0.000 0.273 81 Q C -0.508 175.730 176.000 0.396 0.000 1.089 81 Q CA -0.953 54.935 55.803 0.141 0.000 0.824 81 Q CB 1.940 30.707 28.738 0.049 0.000 1.367 81 Q HN 0.076 nan 8.270 nan 0.000 0.443 82 K N 0.873 121.589 120.400 0.528 0.000 2.156 82 K HA 0.348 4.674 4.320 0.009 0.000 0.250 82 K C -2.065 174.657 176.600 0.204 0.000 0.955 82 K CA -2.222 54.292 56.287 0.377 0.000 0.855 82 K CB 1.080 33.742 32.500 0.271 0.000 1.101 82 K HN 0.126 nan 8.250 nan 0.000 0.434 83 P HA -0.180 nan 4.420 nan 0.000 0.218 83 P C 0.913 178.192 177.300 -0.035 0.000 1.146 83 P CA 0.707 63.754 63.100 -0.088 0.000 0.813 83 P CB 0.101 31.649 31.700 -0.254 0.000 0.778 84 I N -0.703 119.807 120.570 -0.100 0.000 2.226 84 I HA -0.243 3.933 4.170 0.009 0.000 0.245 84 I C 1.909 177.972 176.117 -0.091 0.000 1.100 84 I CA 1.737 62.960 61.300 -0.129 0.000 1.374 84 I CB -1.075 36.795 38.000 -0.217 0.000 1.057 84 I HN 0.023 nan 8.210 nan 0.000 0.413 85 H N -0.164 118.919 119.070 0.022 0.000 2.387 85 H HA -0.070 4.491 4.556 0.008 0.000 0.299 85 H C 2.155 177.449 175.328 -0.057 0.000 1.090 85 H CA 1.922 57.962 56.048 -0.012 0.000 1.332 85 H CB -0.241 29.511 29.762 -0.016 0.000 1.386 85 H HN 0.313 nan 8.280 nan 0.000 0.516 86 L N -0.186 121.101 121.223 0.107 0.000 2.156 86 L HA -0.048 4.298 4.340 0.009 0.000 0.208 86 L C 2.689 179.575 176.870 0.027 0.000 1.095 86 L CA 0.606 55.472 54.840 0.043 0.000 0.770 86 L CB -0.329 41.794 42.059 0.107 0.000 0.914 86 L HN 0.326 nan 8.230 nan 0.000 0.439 87 A N -0.259 122.581 122.820 0.034 0.000 1.969 87 A HA -0.007 4.319 4.320 0.009 0.000 0.218 87 A C 1.409 179.014 177.584 0.035 0.000 1.169 87 A CA 0.680 52.732 52.037 0.025 0.000 0.635 87 A CB -0.499 18.509 19.000 0.013 0.000 0.810 87 A HN 0.119 nan 8.150 nan 0.000 0.445 91 N N -0.518 118.171 118.700 -0.017 0.000 2.725 91 N HA -0.166 4.579 4.740 0.009 0.000 0.249 91 N C -0.523 174.918 175.510 -0.115 0.000 1.103 91 N CA 1.620 54.577 53.050 -0.155 0.000 0.707 91 N CB -1.263 36.938 38.487 -0.477 0.000 1.043 91 N HN 0.664 nan 8.380 nan 0.000 0.553 92 K N -0.231 120.137 120.400 -0.053 0.000 2.316 92 K HA 0.232 4.557 4.320 0.009 0.000 0.267 92 K C 1.374 177.962 176.600 -0.020 0.000 1.025 92 K CA 0.184 56.449 56.287 -0.037 0.000 0.896 92 K CB 0.767 33.254 32.500 -0.022 0.000 1.124 92 K HN 0.350 nan 8.250 nan 0.000 0.451 93 T N -1.001 113.540 114.554 -0.022 0.000 2.904 93 T HA -0.133 4.222 4.350 0.009 0.000 0.267 93 T C 1.200 175.897 174.700 -0.004 0.000 1.059 93 T CA 1.435 63.529 62.100 -0.011 0.000 1.137 93 T CB -0.173 68.687 68.868 -0.013 0.000 0.879 93 T HN 0.587 nan 8.240 nan 0.000 0.467 94 D N 1.885 122.282 120.400 -0.004 0.000 2.178 94 D HA -0.080 4.565 4.640 0.009 0.000 0.201 94 D C 1.932 178.235 176.300 0.005 0.000 0.980 94 D CA 0.506 54.506 54.000 0.001 0.000 0.842 94 D CB -0.777 40.025 40.800 0.002 0.000 0.948 94 D HN 0.401 nan 8.370 nan 0.000 0.472 95 L N 0.405 121.632 121.223 0.006 0.000 2.201 95 L HA -0.036 4.309 4.340 0.009 0.000 0.212 95 L C 1.952 178.825 176.870 0.005 0.000 1.105 95 L CA 1.129 55.975 54.840 0.010 0.000 0.775 95 L CB -0.147 41.922 42.059 0.015 0.000 0.913 95 L HN 0.004 nan 8.230 nan 0.000 0.440 96 V N -1.611 118.305 119.914 0.003 0.000 2.488 96 V HA -0.171 3.954 4.120 0.009 0.000 0.246 96 V C 2.410 178.502 176.094 -0.003 0.000 1.046 96 V CA 1.314 63.614 62.300 -0.000 0.000 1.053 96 V CB -0.146 31.681 31.823 0.006 0.000 0.679 96 V HN 0.305 nan 8.190 nan 0.000 0.458 97 V N 0.545 120.458 119.914 -0.001 0.000 2.307 97 V HA -0.227 3.898 4.120 0.009 0.000 0.245 97 V C 2.774 178.867 176.094 -0.002 0.000 1.045 97 V CA 1.857 64.156 62.300 -0.002 0.000 1.024 97 V CB -1.306 30.517 31.823 0.000 0.000 0.651 97 V HN 0.524 nan 8.190 nan 0.000 0.449 98 A N 0.103 122.924 122.820 0.002 0.000 1.881 98 A HA -0.322 4.003 4.320 0.009 0.000 0.219 98 A C 2.243 179.825 177.584 -0.004 0.000 1.215 98 A CA 2.655 54.695 52.037 0.004 0.000 0.648 98 A CB -0.903 18.104 19.000 0.012 0.000 0.832 98 A HN 0.453 nan 8.150 nan 0.000 0.455 99 L N -0.642 120.575 121.223 -0.011 0.000 2.043 99 L HA -0.173 4.172 4.340 0.009 0.000 0.212 99 L C 2.517 179.368 176.870 -0.032 0.000 1.075 99 L CA 1.894 56.719 54.840 -0.026 0.000 0.752 99 L CB -0.248 41.793 42.059 -0.030 0.000 0.891 99 L HN 0.223 nan 8.230 nan 0.000 0.432 100 V N -0.723 119.177 119.914 -0.023 0.000 2.358 100 V HA -0.257 3.869 4.120 0.009 0.000 0.246 100 V C 2.346 178.428 176.094 -0.020 0.000 1.047 100 V CA 1.963 64.249 62.300 -0.023 0.000 1.035 100 V CB -0.450 31.363 31.823 -0.015 0.000 0.658 100 V HN 0.497 nan 8.190 nan 0.000 0.452 101 E N 0.174 120.366 120.200 -0.013 0.000 2.106 101 E HA -0.103 4.252 4.350 0.009 0.000 0.192 101 E C 2.303 178.895 176.600 -0.013 0.000 0.984 101 E CA 1.023 57.418 56.400 -0.009 0.000 0.806 101 E CB -0.470 29.229 29.700 -0.001 0.000 0.750 101 E HN 0.639 nan 8.360 nan 0.000 0.458 102 G N 1.574 110.363 108.800 -0.019 0.000 2.491 102 G HA2 -0.321 3.644 3.960 0.009 0.000 0.218 102 G HA3 -0.321 3.644 3.960 0.009 0.000 0.218 102 G C 1.697 176.568 174.900 -0.049 0.000 1.180 102 G CA 1.039 46.118 45.100 -0.035 0.000 0.774 102 G HN 0.362 nan 8.290 nan 0.000 0.562 103 A N 0.184 122.975 122.820 -0.048 0.000 1.968 103 A HA 0.105 4.430 4.320 0.009 0.000 0.217 103 A C 2.303 179.866 177.584 -0.035 0.000 1.169 103 A CA 1.724 53.731 52.037 -0.050 0.000 0.638 103 A CB -0.261 18.708 19.000 -0.052 0.000 0.812 103 A HN 0.310 nan 8.150 nan 0.000 0.446 104 K N -0.083 120.302 120.400 -0.025 0.000 2.009 104 K HA -0.191 4.134 4.320 0.009 0.000 0.210 104 K C 1.885 178.476 176.600 -0.015 0.000 1.049 104 K CA 1.727 58.004 56.287 -0.016 0.000 0.929 104 K CB -0.303 32.191 32.500 -0.011 0.000 0.714 104 K HN 0.622 nan 8.250 nan 0.000 0.440 105 E N 0.156 120.346 120.200 -0.016 0.000 2.114 105 E HA -0.252 4.103 4.350 0.009 0.000 0.199 105 E C 2.105 178.695 176.600 -0.018 0.000 1.008 105 E CA 1.242 57.635 56.400 -0.013 0.000 0.810 105 E CB -0.119 29.574 29.700 -0.011 0.000 0.739 105 E HN 0.226 nan 8.360 nan 0.000 0.456 106 R N -0.617 119.865 120.500 -0.029 0.000 2.236 106 R HA -0.078 4.267 4.340 0.009 0.000 0.208 106 R C 1.304 177.592 176.300 -0.020 0.000 1.036 106 R CA 1.235 57.315 56.100 -0.033 0.000 1.001 106 R CB 0.263 30.532 30.300 -0.052 0.000 0.896 106 R HN 0.270 nan 8.270 nan 0.000 0.464 107 G N -0.299 108.491 108.800 -0.016 0.000 2.284 107 G HA2 -0.280 3.685 3.960 0.009 0.000 0.201 107 G HA3 -0.280 3.685 3.960 0.009 0.000 0.201 107 G C -0.030 174.866 174.900 -0.007 0.000 0.998 107 G CA 0.124 45.219 45.100 -0.008 0.000 0.651 107 G HN 0.456 nan 8.290 nan 0.000 0.489 111 E N 0.797 120.999 120.200 0.003 0.000 2.023 111 E HA -0.182 4.173 4.350 0.009 0.000 0.196 111 E C 1.937 178.546 176.600 0.016 0.000 1.003 111 E CA 1.866 58.273 56.400 0.012 0.000 0.809 111 E CB -0.561 29.149 29.700 0.015 0.000 0.755 111 E HN 0.324 nan 8.360 nan 0.000 0.449 112 S N 0.067 115.776 115.700 0.015 0.000 2.368 112 S HA -0.219 4.256 4.470 0.009 0.000 0.226 112 S C 1.923 176.528 174.600 0.009 0.000 1.044 112 S CA 1.450 59.660 58.200 0.018 0.000 1.062 112 S CB -0.302 62.908 63.200 0.016 0.000 0.931 112 S HN 0.221 nan 8.310 nan 0.000 0.440 113 L N 1.261 122.479 121.223 -0.008 0.000 2.005 113 L HA 0.189 4.535 4.340 0.009 0.000 0.207 113 L C 2.235 179.083 176.870 -0.037 0.000 1.072 113 L CA 1.720 56.542 54.840 -0.029 0.000 0.744 113 L CB -0.638 41.397 42.059 -0.040 0.000 0.895 113 L HN 0.402 nan 8.230 nan 0.000 0.433 114 L N -0.086 121.123 121.223 -0.024 0.000 2.362 114 L HA -0.100 4.245 4.340 0.009 0.000 0.219 114 L C 1.007 177.877 176.870 -0.000 0.000 1.134 114 L CA 0.444 55.270 54.840 -0.023 0.000 0.807 114 L CB -0.495 41.559 42.059 -0.008 0.000 0.927 114 L HN 0.406 nan 8.230 nan 0.000 0.447 115 N N -0.708 118.005 118.700 0.021 0.000 2.235 115 N HA 0.050 4.795 4.740 0.009 0.000 0.209 115 N C 0.163 175.723 175.510 0.084 0.000 1.122 115 N CA 0.094 53.178 53.050 0.058 0.000 0.845 115 N CB 0.293 38.817 38.487 0.062 0.000 1.004 115 N HN 0.240 nan 8.380 nan 0.000 0.499 116 E N 0.510 120.745 120.200 0.059 0.000 2.437 116 E HA -0.028 4.327 4.350 0.009 0.000 0.263 116 E C -0.269 176.472 176.600 0.234 0.000 1.030 116 E CA 0.305 56.767 56.400 0.103 0.000 0.934 116 E CB 1.442 31.168 29.700 0.044 0.000 0.943 116 E HN 0.062 nan 8.360 nan 0.000 0.444 117 C N 3.465 122.913 119.300 0.247 0.000 2.355 117 C HA 0.190 4.655 4.460 0.009 0.000 0.332 117 C C 0.058 175.191 174.990 0.238 0.000 1.255 117 C CA -0.752 58.423 59.018 0.262 0.000 1.792 117 C CB 0.154 27.977 27.740 0.139 0.000 2.300 117 C HN 0.739 nan 8.230 nan 0.000 0.515 118 D N 2.571 123.010 120.400 0.066 0.000 2.414 118 D HA 0.199 4.845 4.640 0.009 0.000 0.251 118 D C -0.405 175.891 176.300 -0.007 0.000 1.252 118 D CA -0.135 53.781 54.000 -0.140 0.000 0.999 118 D CB 0.460 40.953 40.800 -0.511 0.000 1.093 118 D HN 0.652 nan 8.370 nan 0.000 0.515 119 E N -0.690 119.511 120.200 0.001 0.000 4.052 119 E HA 0.174 4.529 4.350 0.009 0.000 0.219 119 E C -0.460 176.153 176.600 0.022 0.000 1.166 119 E CA -0.414 56.000 56.400 0.022 0.000 1.338 119 E CB 0.757 30.485 29.700 0.046 0.000 1.212 119 E HN 0.316 nan 8.360 nan 0.000 0.432 120 R N 1.592 122.104 120.500 0.020 0.000 2.371 120 R HA 0.260 4.605 4.340 0.009 0.000 0.312 120 R C -0.370 175.950 176.300 0.033 0.000 0.980 120 R CA -0.036 56.090 56.100 0.042 0.000 0.867 120 R CB 0.713 31.058 30.300 0.075 0.000 1.163 120 R HN 0.309 nan 8.270 nan 0.000 0.492 121 E N 2.522 122.733 120.200 0.018 0.000 2.360 121 E HA 0.373 4.728 4.350 0.009 0.000 0.269 121 E C -0.914 175.695 176.600 0.016 0.000 1.022 121 E CA -0.183 56.213 56.400 -0.005 0.000 0.887 121 E CB 1.487 31.210 29.700 0.038 0.000 0.990 121 E HN 0.364 nan 8.360 nan 0.000 0.426 122 V N 2.065 121.963 119.914 -0.026 0.000 3.159 122 V HA 0.524 4.649 4.120 0.009 0.000 0.308 122 V C -0.463 175.653 176.094 0.037 0.000 1.190 122 V CA -0.716 61.592 62.300 0.014 0.000 1.037 122 V CB 2.627 34.452 31.823 0.003 0.000 1.060 122 V HN 0.911 nan 8.190 nan 0.000 0.437 123 N N 1.475 120.208 118.700 0.055 0.000 2.475 123 N HA 0.555 5.300 4.740 0.009 0.000 0.272 123 N C -0.620 174.919 175.510 0.047 0.000 1.482 123 N CA 0.612 53.708 53.050 0.076 0.000 0.863 123 N CB 1.234 39.770 38.487 0.082 0.000 1.400 123 N HN 0.842 nan 8.380 nan 0.000 0.489 124 E N 0.816 121.031 120.200 0.026 0.000 4.242 124 E HA 0.132 4.487 4.350 0.009 0.000 0.393 124 E C -1.674 174.922 176.600 -0.007 0.000 1.061 124 E CA -0.511 55.894 56.400 0.008 0.000 0.783 124 E CB -0.872 28.831 29.700 0.006 0.000 1.241 124 E HN 0.247 nan 8.360 nan 0.000 0.546 125 I N 3.271 123.806 120.570 -0.057 0.000 2.361 125 I HA 0.563 4.738 4.170 0.009 0.000 0.282 125 I C 1.644 177.710 176.117 -0.085 0.000 1.075 125 I CA 0.751 61.993 61.300 -0.098 0.000 1.205 125 I CB 0.786 38.668 38.000 -0.197 0.000 1.406 125 I HN 1.286 nan 8.210 nan 0.000 0.481 126 G N 4.424 113.228 108.800 0.005 0.000 3.274 126 G HA2 -0.397 3.569 3.960 0.009 0.000 0.313 126 G HA3 -0.397 3.569 3.960 0.009 0.000 0.313 126 G C 0.917 175.724 174.900 -0.155 0.000 1.295 126 G CA 0.786 45.855 45.100 -0.053 0.000 1.004 126 G HN 0.511 nan 8.290 nan 0.000 0.614 127 S N 0.682 116.181 115.700 -0.335 0.000 2.539 127 S HA 0.434 4.909 4.470 0.009 0.000 0.221 127 S C 0.752 174.990 174.600 -0.603 0.000 0.987 127 S CA 0.819 58.742 58.200 -0.462 0.000 0.929 127 S CB 0.024 62.896 63.200 -0.547 0.000 0.832 127 S HN 0.749 nan 8.310 nan 0.000 0.492 128 H N -0.923 117.975 119.070 -0.287 0.000 2.713 128 H HA 0.607 5.169 4.556 0.009 0.000 0.340 128 H C -0.753 174.487 175.328 -0.146 0.000 1.271 128 H CA -0.872 54.999 56.048 -0.295 0.000 1.306 128 H CB 1.518 30.830 29.762 -0.750 0.000 1.839 128 H HN -0.043 nan 8.280 nan 0.000 0.627 129 V N 1.292 121.271 119.914 0.109 0.000 2.260 129 V HA 0.241 4.366 4.120 0.009 0.000 0.263 129 V C -0.400 175.777 176.094 0.138 0.000 1.036 129 V CA -0.548 61.806 62.300 0.089 0.000 0.874 129 V CB -0.003 31.862 31.823 0.070 0.000 1.116 129 V HN 0.525 nan 8.190 nan 0.000 0.454 130 K N 2.031 122.516 120.400 0.140 0.000 2.324 130 K HA 0.547 4.872 4.320 0.009 0.000 0.253 130 K C -0.704 175.951 176.600 0.092 0.000 0.932 130 K CA -0.814 55.563 56.287 0.149 0.000 0.799 130 K CB 1.730 34.367 32.500 0.229 0.000 1.154 130 K HN 0.702 nan 8.250 nan 0.000 0.425 131 H N 2.696 121.771 119.070 0.008 0.000 2.620 131 H HA 0.386 4.947 4.556 0.008 0.000 0.313 131 H C -1.469 173.830 175.328 -0.047 0.000 1.075 131 H CA -0.086 55.952 56.048 -0.017 0.000 1.397 131 H CB 0.881 30.636 29.762 -0.011 0.000 1.446 131 H HN 0.574 nan 8.280 nan 0.000 0.493 132 C N 4.586 123.486 119.300 -0.668 0.000 2.891 132 C HA 0.672 5.137 4.460 0.009 0.000 0.342 132 C C 0.445 175.148 174.990 -0.479 0.000 1.126 132 C CA 0.150 58.829 59.018 -0.565 0.000 1.322 132 C CB 0.158 27.671 27.740 -0.378 0.000 1.763 132 C HN 1.038 nan 8.230 nan 0.000 0.491 133 K N 1.952 122.133 120.400 -0.365 0.000 2.373 133 K HA 0.664 4.989 4.320 0.009 0.000 0.202 133 K C 0.552 177.089 176.600 -0.105 0.000 1.025 133 K CA 0.657 56.833 56.287 -0.186 0.000 1.115 133 K CB 0.368 32.802 32.500 -0.109 0.000 0.858 133 K HN 2.041 nan 8.250 nan 0.000 0.525 134 G N -0.209 108.512 108.800 -0.131 0.000 2.318 134 G HA2 0.444 4.410 3.960 0.009 0.000 0.306 134 G HA3 0.444 4.410 3.960 0.009 0.000 0.306 134 G C -1.714 173.111 174.900 -0.125 0.000 1.696 134 G CA -0.429 44.624 45.100 -0.078 0.000 0.905 134 G HN 0.167 nan 8.290 nan 0.000 0.700 135 Q N 0.065 119.840 119.800 -0.042 0.000 2.386 135 Q HA 0.601 4.946 4.340 0.009 0.000 0.274 135 Q C 0.153 176.308 176.000 0.259 0.000 1.011 135 Q CA -0.798 54.972 55.803 -0.054 0.000 0.867 135 Q CB 2.611 31.236 28.738 -0.189 0.000 1.409 135 Q HN 0.950 nan 8.270 nan 0.000 0.395 136 T N -1.403 113.420 114.554 0.448 0.000 2.828 136 T HA 0.454 4.809 4.350 0.009 0.000 0.290 136 T C 1.041 176.086 174.700 0.575 0.000 1.019 136 T CA 0.191 62.596 62.100 0.507 0.000 1.031 136 T CB 1.225 70.311 68.868 0.364 0.000 1.001 136 T HN 0.660 nan 8.240 nan 0.000 0.531 137 A N 0.841 123.960 122.820 0.498 0.000 2.066 137 A HA 0.108 4.433 4.320 0.009 0.000 0.218 137 A C 2.058 179.837 177.584 0.327 0.000 1.157 137 A CA 0.643 52.961 52.037 0.468 0.000 0.670 137 A CB -0.820 18.343 19.000 0.271 0.000 0.804 137 A HN 0.740 nan 8.150 nan 0.000 0.453 138 L N -0.692 120.648 121.223 0.194 0.000 2.141 138 L HA -0.070 4.275 4.340 0.009 0.000 0.209 138 L C 2.114 179.021 176.870 0.062 0.000 1.094 138 L CA 1.996 56.887 54.840 0.084 0.000 0.763 138 L CB -0.825 41.222 42.059 -0.020 0.000 0.908 138 L HN 0.562 nan 8.230 nan 0.000 0.437 139 H N -2.623 116.511 119.070 0.107 0.000 2.293 139 H HA -0.200 4.361 4.556 0.009 0.000 0.300 139 H C 1.796 177.135 175.328 0.018 0.000 1.082 139 H CA 2.555 58.607 56.048 0.007 0.000 1.308 139 H CB -0.397 29.299 29.762 -0.110 0.000 1.375 139 H HN 0.334 nan 8.280 nan 0.000 0.495 140 W N 0.489 121.897 121.300 0.179 0.000 2.304 140 W HA -0.298 4.368 4.660 0.009 0.000 0.328 140 W C 2.782 179.296 176.519 -0.009 0.000 1.242 140 W CA 1.316 58.698 57.345 0.062 0.000 1.243 140 W CB -1.105 28.365 29.460 0.017 0.000 1.170 140 W HN 0.169 nan 8.180 nan 0.000 0.460 141 C N -0.554 118.900 119.300 0.256 0.000 2.369 141 C HA -0.286 4.179 4.460 0.009 0.000 0.273 141 C C 2.646 177.719 174.990 0.138 0.000 1.172 141 C CA 1.200 60.298 59.018 0.135 0.000 1.791 141 C CB -1.634 26.225 27.740 0.199 0.000 2.086 141 C HN 0.253 nan 8.230 nan 0.000 0.459 142 V N 0.791 120.801 119.914 0.160 0.000 2.490 142 V HA -0.116 4.009 4.120 0.009 0.000 0.250 142 V C 2.502 178.736 176.094 0.233 0.000 1.061 142 V CA 2.391 64.795 62.300 0.174 0.000 1.064 142 V CB -1.159 30.747 31.823 0.139 0.000 0.670 142 V HN 0.717 nan 8.190 nan 0.000 0.461 143 G N -1.066 107.867 108.800 0.221 0.000 2.551 143 G HA2 -0.030 3.935 3.960 0.009 0.000 0.216 143 G HA3 -0.030 3.935 3.960 0.009 0.000 0.216 143 G C 1.237 176.172 174.900 0.058 0.000 1.137 143 G CA -0.010 45.177 45.100 0.145 0.000 0.798 143 G HN 0.495 nan 8.290 nan 0.000 0.536 144 L N 1.080 122.313 121.223 0.016 0.000 2.645 144 L HA 0.310 4.655 4.340 0.009 0.000 0.234 144 L C 1.493 178.386 176.870 0.038 0.000 1.165 144 L CA 0.118 54.907 54.840 -0.085 0.000 0.944 144 L CB -0.786 40.988 42.059 -0.474 0.000 1.149 144 L HN 0.352 nan 8.230 nan 0.000 0.446 145 G N 1.254 110.114 108.800 0.100 0.000 2.741 145 G HA2 -0.229 3.736 3.960 0.009 0.000 0.222 145 G HA3 -0.229 3.736 3.960 0.009 0.000 0.222 145 G C -2.028 172.979 174.900 0.179 0.000 1.364 145 G CA -0.249 44.929 45.100 0.130 0.000 0.866 145 G HN 0.153 nan 8.290 nan 0.000 0.555 146 P HA 0.154 nan 4.420 nan 0.000 0.236 146 P C 1.468 178.838 177.300 0.118 0.000 1.177 146 P CA 2.052 65.226 63.100 0.123 0.000 0.773 146 P CB -0.236 31.513 31.700 0.082 0.000 0.878 147 E N -0.089 120.198 120.200 0.145 0.000 2.267 147 E HA -0.195 4.160 4.350 0.009 0.000 0.197 147 E C 1.048 177.622 176.600 -0.044 0.000 0.998 147 E CA 1.066 57.500 56.400 0.057 0.000 0.830 147 E CB -1.664 28.076 29.700 0.067 0.000 0.751 147 E HN 0.474 nan 8.360 nan 0.000 0.491 148 Y N -0.506 119.820 120.300 0.043 0.000 2.571 148 Y HA 0.287 4.842 4.550 0.008 0.000 0.275 148 Y C 1.910 177.841 175.900 0.052 0.000 1.179 148 Y CA -0.544 57.587 58.100 0.051 0.000 1.242 148 Y CB 0.707 39.211 38.460 0.074 0.000 1.126 148 Y HN 0.119 nan 8.280 nan 0.000 0.524 149 L N 0.149 121.457 121.223 0.141 0.000 2.056 149 L HA -0.141 4.204 4.340 0.009 0.000 0.207 149 L C 1.520 178.428 176.870 0.063 0.000 1.078 149 L CA 1.457 56.356 54.840 0.099 0.000 0.749 149 L CB -0.591 41.510 42.059 0.071 0.000 0.901 149 L HN 0.367 nan 8.230 nan 0.000 0.433 153 K N 1.870 122.293 120.400 0.039 0.000 2.009 153 K HA -0.145 4.180 4.320 0.009 0.000 0.210 153 K C 1.917 178.527 176.600 0.017 0.000 1.049 153 K CA 2.163 58.463 56.287 0.021 0.000 0.929 153 K CB -0.021 32.487 32.500 0.015 0.000 0.714 153 K HN 0.150 nan 8.250 nan 0.000 0.440 154 I N 1.341 121.922 120.570 0.019 0.000 2.226 154 I HA -0.245 3.930 4.170 0.009 0.000 0.245 154 I C 2.052 178.179 176.117 0.016 0.000 1.100 154 I CA 1.230 62.538 61.300 0.014 0.000 1.374 154 I CB -0.296 37.712 38.000 0.012 0.000 1.057 154 I HN 0.225 nan 8.210 nan 0.000 0.413 155 L N -0.824 120.416 121.223 0.027 0.000 2.083 155 L HA -0.212 4.133 4.340 0.009 0.000 0.209 155 L C 2.419 179.299 176.870 0.016 0.000 1.083 155 L CA 0.928 55.783 54.840 0.026 0.000 0.752 155 L CB -0.481 41.603 42.059 0.042 0.000 0.899 155 L HN 0.089 nan 8.230 nan 0.000 0.433 156 V N -0.999 118.923 119.914 0.015 0.000 2.488 156 V HA -0.228 3.897 4.120 0.009 0.000 0.246 156 V C 2.297 178.392 176.094 0.001 0.000 1.046 156 V CA 1.272 63.575 62.300 0.006 0.000 1.053 156 V CB -0.390 31.436 31.823 0.004 0.000 0.679 156 V HN 0.451 nan 8.190 nan 0.000 0.458 157 Q N -0.259 119.542 119.800 0.001 0.000 2.124 157 Q HA -0.116 4.229 4.340 0.009 0.000 0.202 157 Q C 2.222 178.221 176.000 -0.001 0.000 0.977 157 Q CA 1.420 57.222 55.803 -0.002 0.000 0.850 157 Q CB -0.179 28.558 28.738 -0.001 0.000 0.901 157 Q HN 0.541 nan 8.270 nan 0.000 0.429 158 L N -1.542 119.681 121.223 0.001 0.000 2.291 158 L HA -0.016 4.329 4.340 0.009 0.000 0.214 158 L C 1.259 178.128 176.870 -0.001 0.000 1.120 158 L CA 0.892 55.732 54.840 -0.000 0.000 0.799 158 L CB 0.055 42.115 42.059 0.001 0.000 0.925 158 L HN 0.508 nan 8.230 nan 0.000 0.446 159 G N -1.062 107.738 108.800 0.000 0.000 2.198 159 G HA2 -0.120 3.845 3.960 0.009 0.000 0.156 159 G HA3 -0.120 3.845 3.960 0.009 0.000 0.156 159 G C 0.256 175.158 174.900 0.004 0.000 1.012 159 G CA -0.253 44.848 45.100 0.000 0.000 0.692 159 G HN 0.370 nan 8.290 nan 0.000 0.492 160 A N 0.613 123.437 122.820 0.006 0.000 2.492 160 A HA 0.669 4.995 4.320 0.009 0.000 0.254 160 A C 0.811 178.397 177.584 0.004 0.000 1.091 160 A CA 1.042 53.085 52.037 0.009 0.000 0.768 160 A CB 0.619 19.627 19.000 0.013 0.000 1.028 160 A HN 1.473 nan 8.150 nan 0.000 0.498 161 S N 3.215 118.920 115.700 0.008 0.000 2.465 161 S HA 0.438 4.913 4.470 0.009 0.000 0.279 161 S C -1.767 172.829 174.600 -0.008 0.000 1.201 161 S CA -1.397 56.807 58.200 0.006 0.000 1.053 161 S CB 0.577 63.794 63.200 0.029 0.000 0.953 161 S HN 0.470 nan 8.310 nan 0.000 0.488 162 P HA 0.035 nan 4.420 nan 0.000 0.239 162 P C 0.641 177.942 177.300 0.001 0.000 1.184 162 P CA 0.707 63.794 63.100 -0.022 0.000 0.760 162 P CB -0.009 31.680 31.700 -0.018 0.000 0.884 163 T N -4.763 109.812 114.554 0.034 0.000 3.252 163 T HA 0.549 4.904 4.350 0.009 0.000 0.286 163 T C 0.598 175.430 174.700 0.221 0.000 1.013 163 T CA -0.605 61.576 62.100 0.135 0.000 0.914 163 T CB -0.388 68.528 68.868 0.079 0.000 1.131 163 T HN -0.024 nan 8.240 nan 0.000 0.529 164 A N 1.754 124.641 122.820 0.112 0.000 2.498 164 A HA 0.419 4.744 4.320 0.009 0.000 0.239 164 A C 0.322 178.008 177.584 0.170 0.000 1.068 164 A CA -0.139 51.980 52.037 0.135 0.000 0.766 164 A CB 0.206 19.245 19.000 0.065 0.000 1.003 164 A HN 0.535 nan 8.150 nan 0.000 0.497 165 K N 1.594 122.078 120.400 0.140 0.000 2.211 165 K HA 0.224 4.549 4.320 0.009 0.000 0.275 165 K C -0.333 176.336 176.600 0.115 0.000 1.024 165 K CA -0.610 55.720 56.287 0.071 0.000 0.887 165 K CB 0.974 33.395 32.500 -0.131 0.000 1.084 165 K HN 0.915 nan 8.250 nan 0.000 0.463 166 D N 2.033 122.466 120.400 0.055 0.000 2.398 166 D HA -0.001 4.644 4.640 0.009 0.000 0.264 166 D C 0.287 176.521 176.300 -0.110 0.000 1.263 166 D CA -0.095 53.819 54.000 -0.143 0.000 1.037 166 D CB 0.615 41.075 40.800 -0.568 0.000 1.101 166 D HN 0.241 nan 8.370 nan 0.000 0.551 167 K N -1.210 119.116 120.400 -0.123 0.000 2.505 167 K HA 0.210 4.535 4.320 0.009 0.000 0.192 167 K C 0.462 177.009 176.600 -0.089 0.000 1.025 167 K CA 0.343 56.579 56.287 -0.085 0.000 1.086 167 K CB 0.196 32.657 32.500 -0.065 0.000 0.840 167 K HN 0.449 nan 8.250 nan 0.000 0.514 168 A N 0.982 123.733 122.820 -0.115 0.000 2.594 168 A HA 0.139 4.465 4.320 0.009 0.000 0.287 168 A C -0.551 176.983 177.584 -0.083 0.000 1.227 168 A CA -0.281 51.704 52.037 -0.088 0.000 0.952 168 A CB 0.127 19.071 19.000 -0.094 0.000 1.161 168 A HN 0.289 nan 8.150 nan 0.000 0.524 169 D N 0.288 120.630 120.400 -0.096 0.000 2.811 169 D HA -0.157 4.488 4.640 0.009 0.000 0.231 169 D C -0.085 176.160 176.300 -0.092 0.000 1.157 169 D CA 1.615 55.552 54.000 -0.106 0.000 0.716 169 D CB -1.126 39.612 40.800 -0.104 0.000 1.077 169 D HN 0.755 nan 8.370 nan 0.000 0.428 170 E N -0.411 119.737 120.200 -0.087 0.000 2.191 170 E HA 0.543 4.898 4.350 0.009 0.000 0.274 170 E C 0.521 177.159 176.600 0.063 0.000 0.948 170 E CA -0.663 55.685 56.400 -0.088 0.000 0.802 170 E CB 1.210 30.820 29.700 -0.149 0.000 1.137 170 E HN 0.219 nan 8.360 nan 0.000 0.397 171 T N -0.676 113.890 114.554 0.021 0.000 2.912 171 T HA 0.301 4.656 4.350 0.009 0.000 0.280 171 T C -2.017 172.675 174.700 -0.013 0.000 0.989 171 T CA -1.941 60.222 62.100 0.104 0.000 0.995 171 T CB 1.353 70.334 68.868 0.188 0.000 1.077 171 T HN 0.092 nan 8.240 nan 0.000 0.531 172 P HA 0.075 nan 4.420 nan 0.000 0.218 172 P C 0.771 178.013 177.300 -0.098 0.000 1.149 172 P CA 0.612 63.563 63.100 -0.249 0.000 0.817 172 P CB -0.085 31.438 31.700 -0.294 0.000 0.785 179 F N 3.302 123.128 119.950 -0.207 0.000 2.795 179 F HA 0.291 4.823 4.527 0.009 0.000 0.303 179 F C 0.234 175.955 175.800 -0.132 0.000 1.186 179 F CA 0.090 57.883 58.000 -0.345 0.000 1.415 179 F CB 0.011 38.629 39.000 -0.636 0.000 1.106 179 F HN -0.027 nan 8.300 nan 0.000 0.558 180 R N 1.184 121.707 120.500 0.038 0.000 3.184 180 R HA -0.262 4.084 4.340 0.009 0.000 0.242 180 R C -0.557 175.956 176.300 0.354 0.000 0.907 180 R CA 0.340 56.512 56.100 0.119 0.000 0.618 180 R CB -2.101 28.268 30.300 0.115 0.000 1.016 180 R HN 0.277 nan 8.270 nan 0.000 0.469 181 N N 1.033 119.940 118.700 0.346 0.000 2.589 181 N HA 0.118 4.863 4.740 0.009 0.000 0.232 181 N C 0.928 176.643 175.510 0.341 0.000 1.015 181 N CA -0.416 52.822 53.050 0.313 0.000 0.931 181 N CB 0.681 39.321 38.487 0.255 0.000 1.150 181 N HN 0.189 nan 8.380 nan 0.000 0.512 182 R N 2.025 122.689 120.500 0.273 0.000 2.057 182 R HA -0.007 4.338 4.340 0.009 0.000 0.229 182 R C 0.987 177.301 176.300 0.023 0.000 1.136 182 R CA 1.039 57.170 56.100 0.051 0.000 0.952 182 R CB 0.088 30.262 30.300 -0.211 0.000 0.848 182 R HN 0.656 nan 8.270 nan 0.000 0.430 183 E N 0.080 120.301 120.200 0.035 0.000 2.136 183 E HA -0.254 4.101 4.350 0.009 0.000 0.202 183 E C 1.844 178.471 176.600 0.045 0.000 1.019 183 E CA 1.568 57.984 56.400 0.028 0.000 0.819 183 E CB -0.101 29.625 29.700 0.043 0.000 0.739 183 E HN 0.352 nan 8.360 nan 0.000 0.458 184 A N 1.120 123.990 122.820 0.084 0.000 1.898 184 A HA -0.150 4.175 4.320 0.009 0.000 0.216 184 A C 2.185 179.811 177.584 0.071 0.000 1.181 184 A CA 1.081 53.171 52.037 0.089 0.000 0.620 184 A CB -0.579 18.495 19.000 0.123 0.000 0.819 184 A HN 0.281 nan 8.150 nan 0.000 0.442 185 L N -0.626 120.651 121.223 0.090 0.000 2.056 185 L HA -0.168 4.178 4.340 0.009 0.000 0.207 185 L C 1.835 178.709 176.870 0.007 0.000 1.078 185 L CA 2.084 56.974 54.840 0.083 0.000 0.749 185 L CB -0.368 41.802 42.059 0.184 0.000 0.901 185 L HN 0.301 nan 8.230 nan 0.000 0.433 186 D N 0.096 120.479 120.400 -0.029 0.000 2.084 186 D HA -0.106 4.539 4.640 0.009 0.000 0.196 186 D C 1.240 177.515 176.300 -0.042 0.000 0.985 186 D CA 0.643 54.605 54.000 -0.063 0.000 0.826 186 D CB -0.436 40.316 40.800 -0.080 0.000 0.978 186 D HN 0.157 nan 8.370 nan 0.000 0.456 191 T N 0.799 115.337 114.554 -0.028 0.000 2.985 191 T HA 0.031 4.386 4.350 0.009 0.000 0.266 191 T C 1.156 175.844 174.700 -0.020 0.000 1.076 191 T CA 0.373 62.461 62.100 -0.019 0.000 1.135 191 T CB 0.328 69.190 68.868 -0.010 0.000 0.890 191 T HN 0.030 nan 8.240 nan 0.000 0.480 192 V N 5.361 125.260 119.914 -0.025 0.000 2.475 192 V HA 0.020 4.146 4.120 0.009 0.000 0.292 192 V C -0.743 175.336 176.094 -0.025 0.000 1.003 192 V CA -1.375 60.910 62.300 -0.025 0.000 1.120 192 V CB 1.062 32.865 31.823 -0.033 0.000 0.937 192 V HN 0.227 nan 8.190 nan 0.000 0.476 193 P HA -0.079 nan 4.420 nan 0.000 0.214 193 P C 1.596 178.883 177.300 -0.022 0.000 1.162 193 P CA 2.157 65.246 63.100 -0.019 0.000 0.879 193 P CB 0.183 31.874 31.700 -0.015 0.000 0.786 194 S N 0.195 115.881 115.700 -0.023 0.000 2.331 194 S HA 0.216 4.691 4.470 0.009 0.000 0.208 194 S C 1.869 176.451 174.600 -0.030 0.000 1.032 194 S CA 3.469 61.654 58.200 -0.025 0.000 0.991 194 S CB -1.048 62.137 63.200 -0.025 0.000 0.980 194 S HN 0.290 nan 8.310 nan 0.000 0.433 195 K N -1.317 119.062 120.400 -0.036 0.000 3.556 195 K HA -0.124 4.201 4.320 0.009 0.000 0.272 195 K C 1.360 177.937 176.600 -0.039 0.000 1.243 195 K CA 2.218 58.480 56.287 -0.041 0.000 0.981 195 K CB -2.772 29.702 32.500 -0.042 0.000 1.319 195 K HN 1.418 nan 8.250 nan 0.000 0.505 196 S N 0.036 115.715 115.700 -0.035 0.000 2.730 196 S HA 0.289 4.764 4.470 0.009 0.000 0.244 196 S C 1.349 175.925 174.600 -0.041 0.000 1.022 196 S CA 1.106 59.284 58.200 -0.036 0.000 1.014 196 S CB -0.012 63.171 63.200 -0.028 0.000 0.963 196 S HN 1.288 nan 8.310 nan 0.000 0.540 197 S N 0.755 116.430 115.700 -0.042 0.000 2.556 197 S HA 0.416 4.891 4.470 0.009 0.000 0.216 197 S C 0.303 174.865 174.600 -0.063 0.000 0.970 197 S CA -0.477 57.697 58.200 -0.044 0.000 0.912 197 S CB -0.329 62.852 63.200 -0.031 0.000 0.790 197 S HN 0.447 nan 8.310 nan 0.000 0.504 198 L N 2.339 123.517 121.223 -0.075 0.000 2.326 198 L HA 0.481 4.826 4.340 0.009 0.000 0.278 198 L C 0.450 177.225 176.870 -0.157 0.000 1.092 198 L CA -0.744 54.034 54.840 -0.102 0.000 0.810 198 L CB 0.613 42.617 42.059 -0.091 0.000 1.153 198 L HN -0.018 nan 8.230 nan 0.000 0.439 199 R N 4.665 125.015 120.500 -0.250 0.000 2.755 199 R HA 0.253 4.598 4.340 0.009 0.000 0.268 199 R C 0.341 176.449 176.300 -0.320 0.000 1.295 199 R CA -0.131 55.706 56.100 -0.437 0.000 1.379 199 R CB 0.109 29.798 30.300 -1.019 0.000 1.170 199 R HN 0.685 nan 8.270 nan 0.000 0.584 200 L N 1.089 122.209 121.223 -0.172 0.000 2.645 200 L HA -0.031 4.314 4.340 0.009 0.000 0.235 200 L C 1.127 178.009 176.870 0.021 0.000 1.150 200 L CA 0.435 55.231 54.840 -0.072 0.000 0.911 200 L CB -0.150 41.871 42.059 -0.063 0.000 1.077 200 L HN 0.324 nan 8.230 nan 0.000 0.438 201 D N -1.974 118.407 120.400 -0.032 0.000 2.350 201 D HA -0.113 4.532 4.640 0.009 0.000 0.213 201 D C 0.511 176.917 176.300 0.176 0.000 1.031 201 D CA -0.113 53.913 54.000 0.042 0.000 0.861 201 D CB 0.042 40.846 40.800 0.006 0.000 0.926 201 D HN 0.036 nan 8.370 nan 0.000 0.520 202 Y N 1.613 121.967 120.300 0.089 0.000 2.425 202 Y HA 0.474 5.029 4.550 0.009 0.000 0.331 202 Y C 0.805 176.720 175.900 0.025 0.000 1.157 202 Y CA -1.702 56.437 58.100 0.065 0.000 1.372 202 Y CB 0.790 39.303 38.460 0.087 0.000 1.253 202 Y HN 0.031 nan 8.280 nan 0.000 0.536 203 A N 3.741 126.647 122.820 0.143 0.000 2.435 203 A HA 0.594 4.919 4.320 0.009 0.000 0.304 203 A C -0.160 177.426 177.584 0.004 0.000 1.064 203 A CA -1.018 51.050 52.037 0.052 0.000 0.727 203 A CB 0.978 20.013 19.000 0.058 0.000 1.284 203 A HN 0.774 nan 8.150 nan 0.000 0.415 204 N N 1.067 119.773 118.700 0.010 0.000 2.328 204 N HA 0.324 5.069 4.740 0.009 0.000 0.277 204 N C 1.056 176.563 175.510 -0.005 0.000 1.286 204 N CA 0.380 53.435 53.050 0.009 0.000 0.949 204 N CB 0.005 38.547 38.487 0.091 0.000 1.136 204 N HN 0.718 nan 8.380 nan 0.000 0.550 205 K N -1.128 119.268 120.400 -0.007 0.000 2.211 205 K HA -0.156 4.170 4.320 0.009 0.000 0.204 205 K C 1.618 178.203 176.600 -0.024 0.000 1.047 205 K CA 1.943 58.219 56.287 -0.018 0.000 0.935 205 K CB -1.070 31.421 32.500 -0.015 0.000 0.728 205 K HN 0.774 nan 8.250 nan 0.000 0.452 206 Q N -1.442 118.341 119.800 -0.028 0.000 2.204 206 Q HA 0.375 4.720 4.340 0.009 0.000 0.209 206 Q C 1.086 177.041 176.000 -0.075 0.000 0.861 206 Q CA 0.403 56.174 55.803 -0.053 0.000 0.971 206 Q CB 0.437 29.132 28.738 -0.071 0.000 1.095 206 Q HN 0.638 nan 8.270 nan 0.000 0.486 207 G N 0.475 109.243 108.800 -0.054 0.000 2.168 207 G HA2 -0.282 3.683 3.960 0.009 0.000 0.263 207 G HA3 -0.282 3.683 3.960 0.009 0.000 0.263 207 G C -0.173 174.674 174.900 -0.088 0.000 0.977 207 G CA -0.162 44.900 45.100 -0.064 0.000 0.659 207 G HN 0.324 nan 8.290 nan 0.000 0.533 208 N N 1.135 119.794 118.700 -0.069 0.000 2.497 208 N HA 0.426 5.171 4.740 0.009 0.000 0.268 208 N C 0.903 176.507 175.510 0.156 0.000 1.171 208 N CA 0.779 53.817 53.050 -0.020 0.000 0.948 208 N CB 1.366 39.866 38.487 0.021 0.000 1.069 208 N HN 0.687 nan 8.380 nan 0.000 0.460 209 S N 1.749 117.639 115.700 0.318 0.000 2.671 209 S HA 0.216 4.691 4.470 0.009 0.000 0.272 209 S C 1.021 175.673 174.600 0.087 0.000 1.174 209 S CA -0.219 58.090 58.200 0.183 0.000 1.004 209 S CB 0.507 63.822 63.200 0.192 0.000 1.077 209 S HN 0.579 nan 8.310 nan 0.000 0.553 210 H N -0.473 118.525 119.070 -0.120 0.000 2.389 210 H HA 0.080 4.641 4.556 0.008 0.000 0.299 210 H C 1.728 176.830 175.328 -0.377 0.000 1.081 210 H CA 1.409 57.236 56.048 -0.370 0.000 1.345 210 H CB -0.293 28.968 29.762 -0.836 0.000 1.393 210 H HN 0.377 nan 8.280 nan 0.000 0.520 211 L N 0.138 121.208 121.223 -0.254 0.000 2.093 211 L HA -0.169 4.176 4.340 0.009 0.000 0.208 211 L C 2.034 178.877 176.870 -0.045 0.000 1.085 211 L CA 1.705 56.449 54.840 -0.159 0.000 0.755 211 L CB -0.560 41.392 42.059 -0.179 0.000 0.904 211 L HN 0.380 nan 8.230 nan 0.000 0.435 212 H N -1.685 117.413 119.070 0.047 0.000 2.290 212 H HA -0.162 4.400 4.556 0.010 0.000 0.298 212 H C 0.419 175.778 175.328 0.051 0.000 1.087 212 H CA 1.424 57.497 56.048 0.042 0.000 1.291 212 H CB -0.602 29.167 29.762 0.012 0.000 1.369 212 H HN 0.308 nan 8.280 nan 0.000 0.492 213 W N -0.398 120.922 121.300 0.032 0.000 1.979 213 W HA 0.249 4.913 4.660 0.007 0.000 0.359 213 W C 1.614 178.129 176.519 -0.007 0.000 1.354 213 W CA 1.385 58.710 57.345 -0.032 0.000 1.359 213 W CB 0.147 29.551 29.460 -0.094 0.000 1.248 213 W HN 0.437 nan 8.180 nan 0.000 0.641 214 A N -0.818 122.163 122.820 0.267 0.000 1.347 214 A HA -0.369 3.957 4.320 0.009 0.000 0.220 214 A C 1.430 179.110 177.584 0.160 0.000 0.455 214 A CA 1.689 53.873 52.037 0.245 0.000 1.100 214 A CB -1.990 17.226 19.000 0.359 0.000 1.467 214 A HN 0.607 nan 8.150 nan 0.000 0.721 215 I N 0.447 121.109 120.570 0.154 0.000 2.142 215 I HA -0.246 3.930 4.170 0.009 0.000 0.240 215 I C 2.502 178.700 176.117 0.135 0.000 1.078 215 I CA 2.018 63.406 61.300 0.147 0.000 1.343 215 I CB -0.437 37.661 38.000 0.164 0.000 1.046 215 I HN 0.566 nan 8.210 nan 0.000 0.405 216 L N 0.411 121.696 121.223 0.104 0.000 2.127 216 L HA -0.208 4.137 4.340 0.009 0.000 0.211 216 L C 2.384 179.257 176.870 0.004 0.000 1.089 216 L CA 1.380 56.274 54.840 0.090 0.000 0.757 216 L CB -0.395 41.606 42.059 -0.096 0.000 0.899 216 L HN 0.281 nan 8.230 nan 0.000 0.434 217 I N -0.636 119.861 120.570 -0.121 0.000 3.059 217 I HA -0.102 4.073 4.170 0.009 0.000 0.270 217 I C 0.675 176.548 176.117 -0.406 0.000 1.238 217 I CA 0.152 61.280 61.300 -0.286 0.000 1.478 217 I CB -0.084 37.654 38.000 -0.437 0.000 1.097 217 I HN 0.407 nan 8.210 nan 0.000 0.455 218 N N 0.405 118.837 118.700 -0.446 0.000 2.783 218 N HA -0.208 4.537 4.740 0.009 0.000 0.247 218 N C -1.212 174.337 175.510 0.064 0.000 1.089 218 N CA 0.326 53.053 53.050 -0.538 0.000 0.690 218 N CB -1.310 36.496 38.487 -1.135 0.000 0.991 218 N HN 0.280 nan 8.380 nan 0.000 0.552 219 W N 1.388 122.630 121.300 -0.097 0.000 2.147 219 W HA 0.418 5.083 4.660 0.008 0.000 0.325 219 W C 1.482 178.013 176.519 0.020 0.000 0.855 219 W CA -0.845 56.491 57.345 -0.015 0.000 1.642 219 W CB -0.370 29.118 29.460 0.046 0.000 1.750 219 W HN 0.267 nan 8.180 nan 0.000 0.359 220 E N 0.883 121.186 120.200 0.172 0.000 2.077 220 E HA -0.243 4.113 4.350 0.009 0.000 0.193 220 E C 1.439 178.099 176.600 0.100 0.000 0.989 220 E CA 2.105 58.581 56.400 0.125 0.000 0.800 220 E CB 0.437 30.190 29.700 0.089 0.000 0.746 220 E HN 0.299 nan 8.360 nan 0.000 0.452 221 D N -0.258 120.169 120.400 0.045 0.000 2.183 221 D HA -0.127 4.519 4.640 0.009 0.000 0.203 221 D C 1.948 178.240 176.300 -0.014 0.000 0.969 221 D CA 0.589 54.587 54.000 -0.003 0.000 0.842 221 D CB -0.429 40.337 40.800 -0.057 0.000 0.957 221 D HN 0.134 nan 8.370 nan 0.000 0.484 222 V N 0.776 120.697 119.914 0.012 0.000 2.548 222 V HA 0.016 4.141 4.120 0.009 0.000 0.249 222 V C 1.742 177.898 176.094 0.104 0.000 1.055 222 V CA 0.866 63.165 62.300 -0.001 0.000 1.065 222 V CB -0.878 31.020 31.823 0.124 0.000 0.681 222 V HN 0.435 nan 8.190 nan 0.000 0.462 226 F N 1.571 121.525 119.950 0.005 0.000 2.146 226 F HA -0.112 4.419 4.527 0.007 0.000 0.298 226 F C 2.488 178.284 175.800 -0.007 0.000 1.096 226 F CA 1.402 59.400 58.000 -0.003 0.000 1.275 226 F CB -0.471 38.543 39.000 0.023 0.000 1.008 226 F HN -0.227 nan 8.300 nan 0.000 0.480 227 V N -0.383 119.641 119.914 0.183 0.000 2.332 227 V HA -0.232 3.893 4.120 0.009 0.000 0.248 227 V C 1.138 177.267 176.094 0.057 0.000 1.055 227 V CA 1.431 63.791 62.300 0.099 0.000 1.038 227 V CB -0.551 31.317 31.823 0.076 0.000 0.651 227 V HN 0.253 nan 8.190 nan 0.000 0.450 231 I N 0.797 121.396 120.570 0.048 0.000 2.754 231 I HA 0.255 4.430 4.170 0.009 0.000 0.285 231 I C 0.002 176.130 176.117 0.018 0.000 1.166 231 I CA -0.325 60.998 61.300 0.038 0.000 1.417 231 I CB 0.891 38.927 38.000 0.060 0.000 1.382 231 I HN 0.122 nan 8.210 nan 0.000 0.588 232 D N 5.485 125.889 120.400 0.008 0.000 2.383 232 D HA 0.022 4.667 4.640 0.009 0.000 0.252 232 D C 0.765 177.057 176.300 -0.013 0.000 1.166 232 D CA -0.143 53.858 54.000 0.002 0.000 0.879 232 D CB 1.265 42.068 40.800 0.005 0.000 1.164 232 D HN 0.321 nan 8.370 nan 0.000 0.462 233 V N 1.088 120.993 119.914 -0.016 0.000 3.647 233 V HA 0.279 4.404 4.120 0.009 0.000 0.279 233 V C 0.252 176.317 176.094 -0.049 0.000 1.314 233 V CA -0.193 62.082 62.300 -0.041 0.000 1.125 233 V CB -0.594 31.215 31.823 -0.024 0.000 0.907 233 V HN 0.273 nan 8.190 nan 0.000 0.434 237 D N 2.715 123.021 120.400 -0.157 0.000 2.314 237 D HA 0.016 4.661 4.640 0.009 0.000 0.252 237 D C 0.428 176.642 176.300 -0.143 0.000 1.295 237 D CA -0.125 53.732 54.000 -0.239 0.000 0.995 237 D CB 0.290 40.844 40.800 -0.410 0.000 1.125 237 D HN 0.430 nan 8.370 nan 0.000 0.537 238 N N -0.687 117.945 118.700 -0.114 0.000 2.223 238 N HA -0.113 4.632 4.740 0.009 0.000 0.185 238 N C 0.679 176.191 175.510 0.003 0.000 1.016 238 N CA 0.872 53.881 53.050 -0.069 0.000 0.863 238 N CB -0.175 38.284 38.487 -0.048 0.000 0.983 238 N HN 0.540 nan 8.380 nan 0.000 0.429 239 E N 0.036 120.250 120.200 0.024 0.000 2.359 239 E HA 0.054 4.409 4.350 0.009 0.000 0.187 239 E C -0.532 176.218 176.600 0.251 0.000 1.081 239 E CA -0.073 56.401 56.400 0.124 0.000 0.929 239 E CB -0.302 29.426 29.700 0.047 0.000 1.086 239 E HN 0.403 nan 8.360 nan 0.000 0.462 240 H N -1.306 117.772 119.070 0.014 0.000 2.958 240 H HA -0.136 4.424 4.556 0.008 0.000 0.274 240 H C -0.269 175.138 175.328 0.130 0.000 1.184 240 H CA 0.760 56.845 56.048 0.061 0.000 1.143 240 H CB -1.762 28.036 29.762 0.060 0.000 1.297 240 H HN 0.122 nan 8.280 nan 0.000 0.356 241 T N 1.468 116.126 114.554 0.173 0.000 2.806 241 T HA 0.446 4.801 4.350 0.009 0.000 0.290 241 T C 0.408 175.204 174.700 0.160 0.000 0.966 241 T CA -0.439 61.806 62.100 0.242 0.000 1.060 241 T CB 2.057 71.039 68.868 0.190 0.000 0.927 241 T HN 0.046 nan 8.240 nan 0.000 0.485 242 V N 7.500 127.363 119.914 -0.084 0.000 2.513 242 V HA 0.268 4.394 4.120 0.009 0.000 0.299 242 V C -1.533 174.441 176.094 -0.199 0.000 1.035 242 V CA -1.999 60.181 62.300 -0.200 0.000 0.889 242 V CB 1.931 33.437 31.823 -0.529 0.000 0.988 242 V HN 0.654 nan 8.190 nan 0.000 0.440 243 P HA -0.228 nan 4.420 nan 0.000 0.218 243 P C 1.752 179.014 177.300 -0.064 0.000 1.152 243 P CA 1.168 64.149 63.100 -0.198 0.000 0.857 243 P CB 0.157 31.682 31.700 -0.291 0.000 0.787 244 L N -1.270 119.885 121.223 -0.114 0.000 2.034 244 L HA -0.249 4.096 4.340 0.009 0.000 0.217 244 L C 2.192 179.154 176.870 0.154 0.000 1.077 244 L CA 2.067 56.902 54.840 -0.009 0.000 0.769 244 L CB -1.703 40.329 42.059 -0.046 0.000 0.890 244 L HN -0.017 nan 8.230 nan 0.000 0.435 245 Y N -0.508 119.880 120.300 0.147 0.000 2.145 245 Y HA -0.184 4.371 4.550 0.008 0.000 0.286 245 Y C 2.559 178.581 175.900 0.204 0.000 1.145 245 Y CA 1.112 59.346 58.100 0.223 0.000 1.148 245 Y CB -1.234 37.332 38.460 0.177 0.000 0.981 245 Y HN 0.165 nan 8.280 nan 0.000 0.507 246 L N -1.116 120.285 121.223 0.297 0.000 2.131 246 L HA -0.197 4.148 4.340 0.009 0.000 0.210 246 L C 2.653 179.649 176.870 0.210 0.000 1.092 246 L CA 1.564 56.542 54.840 0.230 0.000 0.759 246 L CB -0.666 41.519 42.059 0.210 0.000 0.903 246 L HN 0.198 nan 8.230 nan 0.000 0.435 247 S N -0.293 115.517 115.700 0.184 0.000 2.355 247 S HA -0.132 4.343 4.470 0.009 0.000 0.222 247 S C 2.009 176.730 174.600 0.201 0.000 1.031 247 S CA 1.115 59.422 58.200 0.178 0.000 0.993 247 S CB -0.084 63.198 63.200 0.136 0.000 0.859 247 S HN 0.157 nan 8.310 nan 0.000 0.453 248 V N 2.674 122.709 119.914 0.201 0.000 2.233 248 V HA -0.184 3.942 4.120 0.009 0.000 0.247 248 V C 2.741 178.945 176.094 0.184 0.000 1.050 248 V CA 2.099 64.510 62.300 0.184 0.000 1.010 248 V CB -0.702 31.219 31.823 0.163 0.000 0.637 248 V HN 0.459 nan 8.190 nan 0.000 0.444 249 R N -0.029 120.524 120.500 0.087 0.000 2.159 249 R HA -0.092 4.253 4.340 0.009 0.000 0.237 249 R C 2.044 178.494 176.300 0.251 0.000 1.131 249 R CA 1.390 57.510 56.100 0.034 0.000 0.982 249 R CB -0.494 29.796 30.300 -0.017 0.000 0.868 249 R HN 0.544 nan 8.270 nan 0.000 0.453 250 A N 0.764 123.746 122.820 0.271 0.000 2.238 250 A HA 0.396 4.721 4.320 0.009 0.000 0.208 250 A C 0.655 178.446 177.584 0.346 0.000 1.177 250 A CA 0.615 52.865 52.037 0.354 0.000 0.804 250 A CB -0.116 19.184 19.000 0.501 0.000 0.823 250 A HN 0.389 nan 8.150 nan 0.000 0.482 254 L N 0.223 121.482 121.223 0.061 0.000 2.012 254 L HA -0.188 4.157 4.340 0.009 0.000 0.210 254 L C 2.496 179.401 176.870 0.059 0.000 1.073 254 L CA 2.390 57.261 54.840 0.052 0.000 0.748 254 L CB -0.522 41.563 42.059 0.042 0.000 0.891 254 L HN 0.432 nan 8.230 nan 0.000 0.431 255 L N -0.204 121.062 121.223 0.072 0.000 2.042 255 L HA -0.214 4.132 4.340 0.009 0.000 0.210 255 L C 2.524 179.440 176.870 0.077 0.000 1.076 255 L CA 2.017 56.903 54.840 0.077 0.000 0.749 255 L CB -0.537 41.579 42.059 0.095 0.000 0.893 255 L HN 0.176 nan 8.230 nan 0.000 0.432 256 T N -0.372 114.235 114.554 0.088 0.000 2.788 256 T HA -0.193 4.162 4.350 0.009 0.000 0.268 256 T C 2.141 176.886 174.700 0.075 0.000 1.044 256 T CA 1.847 64.002 62.100 0.092 0.000 1.139 256 T CB -0.481 68.453 68.868 0.110 0.000 0.867 256 T HN 0.539 nan 8.240 nan 0.000 0.454 257 K N 1.830 122.270 120.400 0.065 0.000 2.152 257 K HA -0.121 4.204 4.320 0.009 0.000 0.206 257 K C 2.038 178.666 176.600 0.047 0.000 1.048 257 K CA 1.402 57.721 56.287 0.053 0.000 0.933 257 K CB -0.638 31.889 32.500 0.045 0.000 0.721 257 K HN 0.430 nan 8.250 nan 0.000 0.447 258 E N -0.190 120.038 120.200 0.048 0.000 2.230 258 E HA 0.094 4.449 4.350 0.009 0.000 0.192 258 E C 2.086 178.710 176.600 0.041 0.000 0.987 258 E CA 0.604 57.029 56.400 0.041 0.000 0.841 258 E CB 0.103 29.827 29.700 0.041 0.000 0.783 258 E HN 0.569 nan 8.360 nan 0.000 0.481 259 L N 0.339 121.591 121.223 0.047 0.000 2.162 259 L HA -0.043 4.302 4.340 0.009 0.000 0.205 259 L C 2.443 179.339 176.870 0.044 0.000 1.086 259 L CA 0.337 55.201 54.840 0.040 0.000 0.778 259 L CB -0.261 41.821 42.059 0.040 0.000 0.928 259 L HN 0.073 nan 8.230 nan 0.000 0.446 260 L N -0.596 120.661 121.223 0.056 0.000 1.990 260 L HA -0.298 4.047 4.340 0.009 0.000 0.213 260 L C 2.719 179.616 176.870 0.045 0.000 1.072 260 L CA 1.522 56.397 54.840 0.057 0.000 0.755 260 L CB -0.647 41.449 42.059 0.061 0.000 0.889 260 L HN 0.317 nan 8.230 nan 0.000 0.432 261 Q N 0.073 119.897 119.800 0.039 0.000 2.062 261 Q HA -0.290 4.055 4.340 0.009 0.000 0.209 261 Q C 2.100 178.118 176.000 0.031 0.000 0.996 261 Q CA 2.110 57.932 55.803 0.033 0.000 0.859 261 Q CB -0.075 28.680 28.738 0.029 0.000 0.920 261 Q HN 0.513 nan 8.270 nan 0.000 0.415 262 K N -0.802 119.616 120.400 0.029 0.000 2.352 262 K HA 0.109 4.434 4.320 0.009 0.000 0.194 262 K C 0.375 176.990 176.600 0.025 0.000 1.038 262 K CA 0.143 56.445 56.287 0.025 0.000 1.023 262 K CB 0.621 33.134 32.500 0.021 0.000 0.840 262 K HN -0.013 nan 8.250 nan 0.000 0.519 263 T N 2.219 116.790 114.554 0.028 0.000 2.870 263 T HA -0.034 4.321 4.350 0.009 0.000 0.300 263 T C -0.106 174.623 174.700 0.048 0.000 0.989 263 T CA -0.179 61.938 62.100 0.027 0.000 1.139 263 T CB 0.717 69.597 68.868 0.020 0.000 0.920 263 T HN 0.130 nan 8.240 nan 0.000 0.537 264 D N 1.994 122.428 120.400 0.056 0.000 2.419 264 D HA -0.034 4.611 4.640 0.009 0.000 0.236 264 D C 1.108 177.477 176.300 0.116 0.000 1.165 264 D CA -0.072 53.977 54.000 0.082 0.000 0.882 264 D CB 1.045 41.898 40.800 0.089 0.000 1.201 264 D HN 0.178 nan 8.370 nan 0.000 0.443 265 V N 4.225 124.214 119.914 0.125 0.000 2.488 265 V HA -0.193 3.932 4.120 0.009 0.000 0.246 265 V C 2.030 178.213 176.094 0.149 0.000 1.046 265 V CA 1.090 63.460 62.300 0.116 0.000 1.053 265 V CB -0.650 31.228 31.823 0.091 0.000 0.679 265 V HN 0.617 nan 8.190 nan 0.000 0.458 266 F N 0.432 120.410 119.950 0.046 0.000 2.147 266 F HA -0.271 4.260 4.527 0.007 0.000 0.301 266 F C 1.921 177.767 175.800 0.076 0.000 1.084 266 F CA 1.930 59.962 58.000 0.053 0.000 1.268 266 F CB -0.103 38.922 39.000 0.042 0.000 1.009 266 F HN 0.089 nan 8.300 nan 0.000 0.486 267 L N -0.337 121.034 121.223 0.246 0.000 2.156 267 L HA -0.155 4.191 4.340 0.009 0.000 0.208 267 L C 2.354 179.317 176.870 0.155 0.000 1.095 267 L CA 0.801 55.754 54.840 0.187 0.000 0.770 267 L CB -0.483 41.685 42.059 0.183 0.000 0.914 267 L HN 0.186 nan 8.230 nan 0.000 0.439 268 I N -0.716 119.936 120.570 0.136 0.000 2.202 268 I HA -0.305 3.870 4.170 0.009 0.000 0.242 268 I C 2.577 178.800 176.117 0.178 0.000 1.091 268 I CA 1.297 62.701 61.300 0.173 0.000 1.368 268 I CB -0.303 37.769 38.000 0.120 0.000 1.058 268 I HN 0.323 nan 8.210 nan 0.000 0.410 269 Q N 0.460 120.290 119.800 0.049 0.000 2.181 269 Q HA -0.169 4.176 4.340 0.009 0.000 0.205 269 Q C 1.955 177.930 176.000 -0.042 0.000 0.980 269 Q CA 1.626 57.444 55.803 0.024 0.000 0.862 269 Q CB -0.084 28.600 28.738 -0.090 0.000 0.905 269 Q HN 0.574 nan 8.270 nan 0.000 0.429 270 A N -0.552 122.151 122.820 -0.195 0.000 2.307 270 A HA 0.055 4.380 4.320 0.009 0.000 0.218 270 A C 0.469 177.903 177.584 -0.250 0.000 1.228 270 A CA -0.348 51.534 52.037 -0.257 0.000 0.857 270 A CB -0.287 18.498 19.000 -0.358 0.000 0.897 270 A HN 0.430 nan 8.150 nan 0.000 0.495 271 C N 1.695 120.859 119.300 -0.228 0.000 2.642 271 C HA 0.343 4.808 4.460 0.009 0.000 0.420 271 C C -0.946 173.558 174.990 -0.810 0.000 1.349 271 C CA -0.823 57.898 59.018 -0.496 0.000 1.821 271 C CB 0.435 28.081 27.740 -0.157 0.000 2.637 271 C HN 0.479 nan 8.230 nan 0.000 0.605 272 P HA 0.117 nan 4.420 nan 0.000 0.262 272 P C -0.144 176.763 177.300 -0.655 0.000 1.304 272 P CA 0.559 63.197 63.100 -0.770 0.000 0.859 272 P CB -0.111 31.167 31.700 -0.703 0.000 1.310 273 Y N 0.352 120.423 120.300 -0.380 0.000 2.461 273 Y HA 0.161 4.715 4.550 0.007 0.000 0.277 273 Y C 1.085 176.922 175.900 -0.105 0.000 1.182 273 Y CA -0.738 57.228 58.100 -0.224 0.000 1.276 273 Y CB -1.001 37.353 38.460 -0.178 0.000 1.087 273 Y HN 0.264 nan 8.280 nan 0.000 0.519 274 H N -3.251 115.807 119.070 -0.021 0.000 2.946 274 H HA 0.423 4.984 4.556 0.010 0.000 0.365 274 H C -0.206 175.091 175.328 -0.051 0.000 1.197 274 H CA -1.408 54.628 56.048 -0.019 0.000 1.131 274 H CB 0.512 30.269 29.762 -0.008 0.000 1.849 274 H HN -0.128 nan 8.280 nan 0.000 0.555 275 N N 0.299 119.082 118.700 0.140 0.000 2.376 275 N HA 0.191 4.936 4.740 0.009 0.000 0.249 275 N C 0.905 176.482 175.510 0.111 0.000 1.140 275 N CA 0.066 53.151 53.050 0.058 0.000 0.870 275 N CB 0.082 38.587 38.487 0.029 0.000 1.124 275 N HN 1.228 nan 8.380 nan 0.000 0.505 276 G N -1.372 107.607 108.800 0.297 0.000 2.199 276 G HA2 -0.337 3.628 3.960 0.009 0.000 0.254 276 G HA3 -0.337 3.628 3.960 0.009 0.000 0.254 276 G C 0.596 175.531 174.900 0.059 0.000 0.982 276 G CA 0.887 46.099 45.100 0.187 0.000 0.632 276 G HN 0.692 nan 8.290 nan 0.000 0.529 277 T N -2.174 112.408 114.554 0.046 0.000 3.555 277 T HA 0.279 4.635 4.350 0.009 0.000 0.290 277 T C 0.469 175.152 174.700 -0.028 0.000 0.893 277 T CA 1.876 63.959 62.100 -0.027 0.000 1.029 277 T CB 0.189 69.054 68.868 -0.004 0.000 1.188 277 T HN 0.613 nan 8.240 nan 0.000 0.526 278 T N 2.323 116.891 114.554 0.024 0.000 2.856 278 T HA 0.716 5.071 4.350 0.009 0.000 0.283 278 T C -0.583 174.166 174.700 0.082 0.000 1.008 278 T CA -0.440 61.679 62.100 0.031 0.000 0.997 278 T CB 2.032 70.917 68.868 0.029 0.000 0.992 278 T HN 0.150 nan 8.240 nan 0.000 0.454 279 V N 3.809 123.767 119.914 0.074 0.000 2.555 279 V HA 0.287 4.412 4.120 0.009 0.000 0.286 279 V C -0.107 176.031 176.094 0.074 0.000 1.044 279 V CA -0.398 61.968 62.300 0.110 0.000 1.026 279 V CB 0.476 32.356 31.823 0.095 0.000 0.981 279 V HN 0.663 nan 8.190 nan 0.000 0.480 280 L N 7.522 128.787 121.223 0.069 0.000 2.324 280 L HA 0.358 4.703 4.340 0.009 0.000 0.274 280 L C -1.658 175.212 176.870 0.000 0.000 1.012 280 L CA -1.413 53.447 54.840 0.033 0.000 0.859 280 L CB 1.808 43.882 42.059 0.025 0.000 1.224 280 L HN 0.451 nan 8.230 nan 0.000 0.429 281 P HA -0.118 nan 4.420 nan 0.000 0.222 281 P C 0.617 177.879 177.300 -0.064 0.000 1.147 281 P CA 0.928 64.019 63.100 -0.016 0.000 0.790 281 P CB 0.245 31.997 31.700 0.088 0.000 0.780 282 D N -0.299 120.083 120.400 -0.030 0.000 2.218 282 D HA -0.109 4.536 4.640 0.009 0.000 0.204 282 D C 1.676 177.925 176.300 -0.084 0.000 0.976 282 D CA 0.793 54.770 54.000 -0.039 0.000 0.853 282 D CB -0.429 40.362 40.800 -0.014 0.000 0.939 282 D HN 0.270 nan 8.370 nan 0.000 0.481 283 R N 0.514 120.967 120.500 -0.079 0.000 2.339 283 R HA 0.061 4.406 4.340 0.009 0.000 0.199 283 R C 0.111 176.318 176.300 -0.154 0.000 1.018 283 R CA 0.079 56.151 56.100 -0.046 0.000 1.036 283 R CB 0.338 30.671 30.300 0.056 0.000 0.899 283 R HN 0.029 nan 8.270 nan 0.000 0.473 284 V N 1.564 121.208 119.914 -0.450 0.000 2.407 284 V HA 0.135 4.261 4.120 0.009 0.000 0.278 284 V C 0.312 175.931 176.094 -0.793 0.000 1.037 284 V CA -0.528 61.209 62.300 -0.937 0.000 0.900 284 V CB 1.973 32.924 31.823 -1.452 0.000 0.983 284 V HN -0.166 nan 8.190 nan 0.000 0.459 285 V N 4.730 124.288 119.914 -0.593 0.000 2.184 285 V HA 0.219 4.344 4.120 0.009 0.000 0.262 285 V C -0.138 175.774 176.094 -0.304 0.000 1.209 285 V CA -0.764 61.337 62.300 -0.332 0.000 1.070 285 V CB -0.650 31.085 31.823 -0.146 0.000 1.244 285 V HN 0.880 nan 8.190 nan 0.000 0.477 286 W N 3.277 124.484 121.300 -0.155 0.000 2.293 286 W HA 0.240 4.903 4.660 0.006 0.000 0.342 286 W C 0.620 177.004 176.519 -0.226 0.000 1.274 286 W CA -0.483 56.751 57.345 -0.185 0.000 1.290 286 W CB 0.159 29.515 29.460 -0.174 0.000 1.176 286 W HN 0.319 nan 8.180 nan 0.000 0.570 287 L N 2.753 123.929 121.223 -0.078 0.000 2.466 287 L HA 0.048 4.393 4.340 0.009 0.000 0.257 287 L C 1.107 177.682 176.870 -0.490 0.000 1.189 287 L CA -0.621 54.015 54.840 -0.339 0.000 0.813 287 L CB 0.353 42.095 42.059 -0.529 0.000 1.118 287 L HN 0.452 nan 8.230 nan 0.000 0.471 288 D N 0.676 120.861 120.400 -0.358 0.000 2.144 288 D HA -0.168 4.477 4.640 0.009 0.000 0.200 288 D C 1.670 177.889 176.300 -0.135 0.000 0.978 288 D CA 1.379 55.281 54.000 -0.164 0.000 0.833 288 D CB -0.161 40.624 40.800 -0.025 0.000 0.961 288 D HN 0.581 nan 8.370 nan 0.000 0.470 289 F N 0.226 120.200 119.950 0.039 0.000 2.722 289 F HA 0.083 4.614 4.527 0.007 0.000 0.298 289 F C 0.458 176.273 175.800 0.025 0.000 1.175 289 F CA -0.258 57.764 58.000 0.036 0.000 1.462 289 F CB -1.024 38.005 39.000 0.048 0.000 1.111 289 F HN -0.320 nan 8.300 nan 0.000 0.592 290 V N 2.505 122.213 119.914 -0.343 0.000 2.465 290 V HA 0.289 4.414 4.120 0.009 0.000 0.279 290 V C -1.995 173.998 176.094 -0.168 0.000 1.045 290 V CA -2.111 60.064 62.300 -0.208 0.000 0.938 290 V CB 0.721 32.371 31.823 -0.288 0.000 0.986 290 V HN -0.095 nan 8.190 nan 0.000 0.467 291 P HA 0.158 nan 4.420 nan 0.000 0.267 291 P C 0.525 177.712 177.300 -0.188 0.000 1.205 291 P CA -0.017 63.004 63.100 -0.132 0.000 0.765 291 P CB 0.897 32.528 31.700 -0.115 0.000 0.828 292 A N 3.146 125.896 122.820 -0.117 0.000 2.066 292 A HA 0.168 4.493 4.320 0.009 0.000 0.218 292 A C 1.342 178.867 177.584 -0.099 0.000 1.157 292 A CA 1.425 53.405 52.037 -0.095 0.000 0.670 292 A CB -0.784 18.194 19.000 -0.037 0.000 0.804 292 A HN 0.609 nan 8.150 nan 0.000 0.453 293 A N 0.041 122.802 122.820 -0.099 0.000 2.645 293 A HA 0.685 5.011 4.320 0.009 0.000 0.245 293 A C 0.948 178.459 177.584 -0.121 0.000 1.758 293 A CA 0.216 52.203 52.037 -0.084 0.000 0.850 293 A CB -0.734 18.229 19.000 -0.061 0.000 1.656 293 A HN 1.173 nan 8.150 nan 0.000 0.641 294 A N -1.351 121.411 122.820 -0.096 0.000 2.286 294 A HA 0.598 4.923 4.320 0.009 0.000 0.286 294 A C -0.694 176.816 177.584 -0.124 0.000 1.097 294 A CA 0.081 52.053 52.037 -0.108 0.000 0.821 294 A CB 0.428 19.389 19.000 -0.065 0.000 1.076 294 A HN 0.753 nan 8.150 nan 0.000 0.490 295 D N -0.495 119.821 120.400 -0.140 0.000 2.787 295 D HA 0.411 5.057 4.640 0.009 0.000 0.215 295 D C -2.410 173.823 176.300 -0.112 0.000 1.246 295 D CA -0.528 53.392 54.000 -0.133 0.000 0.798 295 D CB 1.789 42.474 40.800 -0.192 0.000 1.649 295 D HN 0.108 nan 8.370 nan 0.000 0.507 296 P HA -0.039 nan 4.420 nan 0.000 0.221 296 P C 0.792 178.065 177.300 -0.045 0.000 1.150 296 P CA 0.692 63.764 63.100 -0.046 0.000 0.800 296 P CB 0.307 31.992 31.700 -0.026 0.000 0.787 297 S N -0.265 115.398 115.700 -0.061 0.000 2.402 297 S HA -0.097 4.378 4.470 0.009 0.000 0.229 297 S C 1.704 176.257 174.600 -0.078 0.000 1.021 297 S CA 1.111 59.284 58.200 -0.044 0.000 0.974 297 S CB -0.499 62.678 63.200 -0.038 0.000 0.800 297 S HN 0.265 nan 8.310 nan 0.000 0.484 298 K N 1.077 121.351 120.400 -0.210 0.000 2.025 298 K HA -0.007 4.318 4.320 0.009 0.000 0.207 298 K C 2.589 179.170 176.600 -0.031 0.000 1.049 298 K CA 0.935 57.020 56.287 -0.337 0.000 0.933 298 K CB -0.118 31.987 32.500 -0.658 0.000 0.714 298 K HN 0.208 nan 8.250 nan 0.000 0.438 299 Q N 0.838 120.618 119.800 -0.033 0.000 2.002 299 Q HA -0.246 4.099 4.340 0.009 0.000 0.204 299 Q C 2.149 178.180 176.000 0.052 0.000 0.988 299 Q CA 1.652 57.470 55.803 0.024 0.000 0.843 299 Q CB -0.209 28.530 28.738 0.002 0.000 0.908 299 Q HN 0.387 nan 8.270 nan 0.000 0.420 300 E N -0.102 120.119 120.200 0.035 0.000 2.033 300 E HA -0.204 4.151 4.350 0.009 0.000 0.199 300 E C 2.037 178.682 176.600 0.075 0.000 1.011 300 E CA 2.291 58.719 56.400 0.047 0.000 0.815 300 E CB -0.061 29.660 29.700 0.035 0.000 0.755 300 E HN 0.277 nan 8.360 nan 0.000 0.451 301 V N -0.524 119.452 119.914 0.102 0.000 2.453 301 V HA -0.252 3.873 4.120 0.009 0.000 0.252 301 V C 2.217 178.393 176.094 0.136 0.000 1.068 301 V CA 1.741 64.121 62.300 0.134 0.000 1.070 301 V CB -0.737 31.199 31.823 0.188 0.000 0.664 301 V HN 0.243 nan 8.190 nan 0.000 0.461 302 L N -0.718 120.593 121.223 0.146 0.000 2.270 302 L HA 0.000 4.345 4.340 0.009 0.000 0.210 302 L C 2.812 179.736 176.870 0.089 0.000 1.104 302 L CA 1.454 56.369 54.840 0.124 0.000 0.804 302 L CB -0.485 41.660 42.059 0.143 0.000 0.937 302 L HN 0.356 nan 8.230 nan 0.000 0.450 303 Q N 0.472 120.318 119.800 0.077 0.000 2.079 303 Q HA -0.156 4.189 4.340 0.009 0.000 0.200 303 Q C 2.353 178.384 176.000 0.052 0.000 0.974 303 Q CA 1.305 57.141 55.803 0.055 0.000 0.840 303 Q CB 0.084 28.849 28.738 0.045 0.000 0.898 303 Q HN 0.482 nan 8.270 nan 0.000 0.430 304 L N 0.120 121.379 121.223 0.061 0.000 2.046 304 L HA -0.201 4.144 4.340 0.009 0.000 0.208 304 L C 2.394 179.301 176.870 0.061 0.000 1.077 304 L CA 0.625 55.501 54.840 0.058 0.000 0.747 304 L CB -0.485 41.615 42.059 0.068 0.000 0.896 304 L HN 0.344 nan 8.230 nan 0.000 0.432 305 L N -0.094 121.177 121.223 0.080 0.000 2.131 305 L HA -0.227 4.118 4.340 0.009 0.000 0.210 305 L C 2.469 179.368 176.870 0.048 0.000 1.092 305 L CA 1.640 56.532 54.840 0.087 0.000 0.759 305 L CB -0.536 41.601 42.059 0.129 0.000 0.903 305 L HN 0.213 nan 8.230 nan 0.000 0.435 306 Q N -0.002 119.821 119.800 0.039 0.000 2.046 306 Q HA -0.191 4.154 4.340 0.009 0.000 0.200 306 Q C 2.079 178.077 176.000 -0.003 0.000 0.975 306 Q CA 2.007 57.816 55.803 0.010 0.000 0.836 306 Q CB -0.168 28.582 28.738 0.020 0.000 0.896 306 Q HN 0.620 nan 8.270 nan 0.000 0.428 307 E N -0.167 120.040 120.200 0.012 0.000 2.065 307 E HA -0.270 4.086 4.350 0.009 0.000 0.201 307 E C 1.915 178.517 176.600 0.004 0.000 1.016 307 E CA 1.571 57.977 56.400 0.009 0.000 0.818 307 E CB -0.124 29.587 29.700 0.019 0.000 0.749 307 E HN 0.064 nan 8.360 nan 0.000 0.453 308 K N 0.756 121.163 120.400 0.011 0.000 2.097 308 K HA -0.114 4.211 4.320 0.009 0.000 0.205 308 K C 1.932 178.522 176.600 -0.016 0.000 1.050 308 K CA 0.516 56.809 56.287 0.010 0.000 0.938 308 K CB -0.281 32.237 32.500 0.032 0.000 0.718 308 K HN 0.019 nan 8.250 nan 0.000 0.442 309 L N 0.954 122.149 121.223 -0.048 0.000 2.046 309 L HA -0.163 4.182 4.340 0.009 0.000 0.208 309 L C 1.376 178.191 176.870 -0.093 0.000 1.077 309 L CA 1.935 56.701 54.840 -0.122 0.000 0.747 309 L CB -0.478 41.438 42.059 -0.239 0.000 0.896 309 L HN 0.228 nan 8.230 nan 0.000 0.432 310 D N -0.522 119.842 120.400 -0.060 0.000 2.117 310 D HA -0.214 4.432 4.640 0.009 0.000 0.197 310 D C 2.024 178.308 176.300 -0.026 0.000 0.987 310 D CA 1.410 55.385 54.000 -0.040 0.000 0.829 310 D CB 0.070 40.855 40.800 -0.024 0.000 0.961 310 D HN 0.501 nan 8.370 nan 0.000 0.460 311 E N 0.195 120.385 120.200 -0.016 0.000 2.038 311 E HA -0.140 4.215 4.350 0.009 0.000 0.195 311 E C 2.296 178.892 176.600 -0.007 0.000 1.000 311 E CA 0.821 57.218 56.400 -0.006 0.000 0.803 311 E CB 0.153 29.854 29.700 0.002 0.000 0.750 311 E HN 0.025 nan 8.360 nan 0.000 0.448 312 V N 0.259 120.166 119.914 -0.012 0.000 2.358 312 V HA -0.200 3.925 4.120 0.009 0.000 0.246 312 V C 2.240 178.326 176.094 -0.013 0.000 1.047 312 V CA 1.266 63.562 62.300 -0.006 0.000 1.035 312 V CB -0.297 31.523 31.823 -0.005 0.000 0.658 312 V HN 0.194 nan 8.190 nan 0.000 0.452 313 V N 0.165 120.060 119.914 -0.031 0.000 2.469 313 V HA -0.277 3.848 4.120 0.009 0.000 0.251 313 V C 2.641 178.727 176.094 -0.015 0.000 1.064 313 V CA 2.049 64.331 62.300 -0.031 0.000 1.066 313 V CB -0.575 31.219 31.823 -0.050 0.000 0.667 313 V HN 0.503 nan 8.190 nan 0.000 0.461 314 R N -0.096 120.397 120.500 -0.011 0.000 2.237 314 R HA -0.022 4.323 4.340 0.009 0.000 0.219 314 R C 1.173 177.473 176.300 0.001 0.000 1.080 314 R CA 0.730 56.827 56.100 -0.004 0.000 0.995 314 R CB -0.161 30.137 30.300 -0.003 0.000 0.875 314 R HN 0.545 nan 8.270 nan 0.000 0.462 315 S N 0.000 115.703 115.700 0.004 0.000 2.498 315 S HA 0.000 4.475 4.470 0.009 0.000 0.327 315 S CA 0.000 58.206 58.200 0.010 0.000 1.107 315 S CB 0.000 63.209 63.200 0.015 0.000 0.593 315 S HN 0.000 nan 8.310 nan 0.000 0.517