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 2odf_1_A DATA FIRST_RESID 6 DATA SEQUENCE RFFTEAEGKA VGVENAAAKG DVLLVCEHAS ATIPQKYGTL GLSADVLSSH DATA SEQUENCE AAWDPGALAV ARLLSEKFHA TLVYQRFSRL VYDCNRPPES PSAMPVKSEI DATA SEQUENCE YDIPGNFDLD EAERFARTSA LYVPFHDRVS EIIAERQAAG RKVVVVTIHS DATA SEQUENCE FTPVYHGRFR EVEIGILHDN DSRLADAMLA GAEGASLTVR RNDPYGPEDG DATA SEQUENCE VTHTLRLHAL PDGLLNVMIE IRNDLIANEG EQAAIAGFLH ELMGKALSSI DATA SEQUENCE EE 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.263 176.300 -0.062 0.000 0.893 6 R CA 0.000 56.102 56.100 0.004 0.000 0.921 6 R CB 0.000 30.334 30.300 0.057 0.000 0.687 7 F N 0.508 120.326 119.950 -0.219 0.000 2.149 7 F HA 0.315 4.842 4.527 -0.000 0.000 0.294 7 F C 0.147 175.609 175.800 -0.563 0.000 1.095 7 F CA 1.097 58.820 58.000 -0.461 0.000 1.276 7 F CB 0.274 38.871 39.000 -0.672 0.000 1.023 7 F HN 0.163 nan 8.300 nan 0.000 0.480 8 F N 0.105 120.115 119.950 0.101 0.000 2.480 8 F HA 0.337 4.864 4.527 0.000 0.000 0.329 8 F C 0.656 176.464 175.800 0.013 0.000 1.091 8 F CA -1.405 56.608 58.000 0.020 0.000 0.972 8 F CB 0.697 39.736 39.000 0.064 0.000 1.150 8 F HN -0.266 nan 8.300 nan 0.000 0.467 9 T N -1.856 112.822 114.554 0.207 0.000 2.813 9 T HA 0.146 4.496 4.350 -0.000 0.000 0.297 9 T C 1.033 175.823 174.700 0.150 0.000 1.036 9 T CA -0.474 61.706 62.100 0.133 0.000 1.044 9 T CB 0.889 69.815 68.868 0.096 0.000 0.993 9 T HN 0.743 nan 8.240 nan 0.000 0.535 10 E N 1.002 121.262 120.200 0.100 0.000 2.049 10 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 10 E C 2.453 179.099 176.600 0.076 0.000 1.007 10 E CA 1.405 57.854 56.400 0.081 0.000 0.809 10 E CB -0.496 29.238 29.700 0.056 0.000 0.749 10 E HN 0.850 nan 8.360 nan 0.000 0.450 11 A N 0.918 123.782 122.820 0.073 0.000 2.019 11 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 11 A C 1.815 179.450 177.584 0.086 0.000 1.164 11 A CA 1.330 53.406 52.037 0.065 0.000 0.644 11 A CB -0.361 18.672 19.000 0.056 0.000 0.805 11 A HN 0.212 nan 8.150 nan 0.000 0.449 12 E N -1.114 119.169 120.200 0.138 0.000 2.268 12 E HA 0.223 4.573 4.350 -0.000 0.000 0.195 12 E C 1.379 178.079 176.600 0.166 0.000 0.995 12 E CA 0.317 56.849 56.400 0.220 0.000 0.836 12 E CB -0.181 29.742 29.700 0.372 0.000 0.763 12 E HN 0.722 nan 8.360 nan 0.000 0.491 13 G N 1.470 110.312 108.800 0.069 0.000 2.525 13 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.248 13 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.248 13 G C -0.309 174.493 174.900 -0.163 0.000 1.238 13 G CA 0.167 45.257 45.100 -0.017 0.000 0.926 13 G HN 0.267 nan 8.290 nan 0.000 0.574 14 K N 0.152 120.450 120.400 -0.170 0.000 2.156 14 K HA 0.841 5.161 4.320 -0.000 0.000 0.250 14 K C 1.450 177.931 176.600 -0.199 0.000 0.955 14 K CA 0.811 56.944 56.287 -0.257 0.000 0.855 14 K CB 1.433 33.858 32.500 -0.127 0.000 1.101 14 K HN 1.491 nan 8.250 nan 0.000 0.434 15 A N 2.258 124.942 122.820 -0.226 0.000 1.917 15 A HA 0.020 4.340 4.320 -0.000 0.000 0.219 15 A C 0.289 177.915 177.584 0.071 0.000 1.182 15 A CA 1.429 53.522 52.037 0.094 0.000 0.633 15 A CB -0.391 18.708 19.000 0.166 0.000 0.819 15 A HN 0.357 nan 8.150 nan 0.000 0.448 16 V N -0.465 119.430 119.914 -0.033 0.000 2.417 16 V HA 0.600 4.720 4.120 -0.000 0.000 0.291 16 V C 0.506 176.441 176.094 -0.265 0.000 1.024 16 V CA -0.315 61.936 62.300 -0.080 0.000 0.861 16 V CB 1.137 32.935 31.823 -0.041 0.000 0.985 16 V HN 0.416 nan 8.190 nan 0.000 0.436 17 G N 3.036 111.485 108.800 -0.584 0.000 2.371 17 G HA2 0.635 4.595 3.960 -0.000 0.000 0.326 17 G HA3 0.635 4.595 3.960 -0.000 0.000 0.326 17 G C -1.157 173.460 174.900 -0.472 0.000 1.127 17 G CA -0.463 44.154 45.100 -0.805 0.000 0.885 17 G HN 0.572 nan 8.290 nan 0.000 0.477 18 V N 1.876 121.699 119.914 -0.151 0.000 2.623 18 V HA 0.453 4.573 4.120 -0.000 0.000 0.304 18 V C -0.473 175.675 176.094 0.089 0.000 1.054 18 V CA -0.761 61.537 62.300 -0.004 0.000 0.882 18 V CB 1.839 33.634 31.823 -0.047 0.000 1.002 18 V HN 0.857 nan 8.190 nan 0.000 0.424 19 E N 2.998 123.284 120.200 0.144 0.000 2.238 19 E HA 0.476 4.825 4.350 -0.000 0.000 0.267 19 E C -0.243 176.399 176.600 0.070 0.000 0.887 19 E CA -0.798 55.671 56.400 0.115 0.000 0.769 19 E CB 1.362 31.146 29.700 0.140 0.000 1.187 19 E HN 0.633 nan 8.360 nan 0.000 0.416 20 N N 1.083 119.815 118.700 0.053 0.000 2.740 20 N HA -0.251 4.489 4.740 -0.000 0.000 0.248 20 N C 0.443 175.975 175.510 0.036 0.000 1.062 20 N CA 0.698 53.776 53.050 0.047 0.000 0.704 20 N CB -0.983 37.536 38.487 0.054 0.000 0.968 20 N HN 0.682 nan 8.380 nan 0.000 0.547 21 A N -0.065 122.770 122.820 0.025 0.000 1.917 21 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 21 A C 1.894 179.483 177.584 0.008 0.000 1.182 21 A CA 2.070 54.111 52.037 0.008 0.000 0.633 21 A CB -0.487 18.512 19.000 -0.002 0.000 0.819 21 A HN 0.826 nan 8.150 nan 0.000 0.448 22 A N -0.863 121.965 122.820 0.014 0.000 2.476 22 A HA 0.643 4.963 4.320 -0.000 0.000 0.263 22 A C 0.918 178.517 177.584 0.025 0.000 1.342 22 A CA 0.431 52.477 52.037 0.014 0.000 0.926 22 A CB -1.160 17.846 19.000 0.010 0.000 1.019 22 A HN 0.989 nan 8.150 nan 0.000 0.515 23 A N 0.144 122.987 122.820 0.038 0.000 2.483 23 A HA 0.333 4.653 4.320 -0.000 0.000 0.238 23 A C 1.031 178.647 177.584 0.052 0.000 1.070 23 A CA 0.065 52.140 52.037 0.063 0.000 0.770 23 A CB 0.228 19.280 19.000 0.087 0.000 1.008 23 A HN 0.498 nan 8.150 nan 0.000 0.497 24 K N 1.638 122.074 120.400 0.059 0.000 2.400 24 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 24 K C 1.116 177.755 176.600 0.065 0.000 1.033 24 K CA 0.531 56.842 56.287 0.040 0.000 1.021 24 K CB 0.126 32.632 32.500 0.009 0.000 0.808 24 K HN 0.803 nan 8.250 nan 0.000 0.505 25 G N 1.247 110.115 108.800 0.114 0.000 2.483 25 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.248 25 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.248 25 G C -0.026 174.922 174.900 0.080 0.000 1.248 25 G CA -0.464 44.720 45.100 0.139 0.000 0.838 25 G HN 0.017 nan 8.290 nan 0.000 0.566 26 D N 0.103 120.545 120.400 0.069 0.000 2.224 26 D HA -0.092 4.548 4.640 -0.000 0.000 0.205 26 D C 1.463 177.756 176.300 -0.013 0.000 0.965 26 D CA 0.546 54.560 54.000 0.023 0.000 0.852 26 D CB 0.024 40.836 40.800 0.019 0.000 0.947 26 D HN 0.110 nan 8.370 nan 0.000 0.494 27 V N 1.824 121.719 119.914 -0.032 0.000 2.555 27 V HA 0.055 4.175 4.120 -0.000 0.000 0.286 27 V C 0.070 176.126 176.094 -0.063 0.000 1.044 27 V CA -0.482 61.749 62.300 -0.114 0.000 1.026 27 V CB 1.414 33.050 31.823 -0.312 0.000 0.981 27 V HN -0.009 nan 8.190 nan 0.000 0.480 28 L N 7.210 128.392 121.223 -0.069 0.000 2.294 28 L HA 0.533 4.873 4.340 -0.000 0.000 0.283 28 L C -0.490 176.349 176.870 -0.050 0.000 1.015 28 L CA 0.149 54.958 54.840 -0.053 0.000 0.831 28 L CB 0.988 43.009 42.059 -0.064 0.000 1.217 28 L HN 0.502 nan 8.230 nan 0.000 0.420 29 L N 5.630 126.837 121.223 -0.027 0.000 2.326 29 L HA 0.617 4.957 4.340 -0.000 0.000 0.278 29 L C -0.592 176.291 176.870 0.022 0.000 1.092 29 L CA -0.584 54.254 54.840 -0.003 0.000 0.810 29 L CB 1.535 43.603 42.059 0.016 0.000 1.153 29 L HN 0.317 nan 8.230 nan 0.000 0.439 30 V N 2.130 122.073 119.914 0.047 0.000 2.577 30 V HA 0.300 4.420 4.120 -0.000 0.000 0.303 30 V C -0.783 175.384 176.094 0.122 0.000 1.042 30 V CA -0.591 61.770 62.300 0.102 0.000 0.872 30 V CB 1.954 33.831 31.823 0.090 0.000 0.998 30 V HN 0.874 nan 8.190 nan 0.000 0.423 31 C N 4.200 123.604 119.300 0.173 0.000 2.653 31 C HA 0.478 4.938 4.460 -0.000 0.000 0.291 31 C C 1.243 176.242 174.990 0.014 0.000 1.064 31 C CA -0.413 58.626 59.018 0.036 0.000 1.469 31 C CB -0.091 27.674 27.740 0.042 0.000 1.861 31 C HN 1.060 nan 8.230 nan 0.000 0.434 32 E N 0.415 120.512 120.200 -0.172 0.000 2.150 32 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 32 E C 0.557 177.095 176.600 -0.104 0.000 0.985 32 E CA 1.229 57.437 56.400 -0.320 0.000 0.814 32 E CB 0.008 29.533 29.700 -0.292 0.000 0.752 32 E HN 0.851 nan 8.360 nan 0.000 0.466 33 H N -0.937 118.063 119.070 -0.115 0.000 2.524 33 H HA 0.443 4.999 4.556 -0.000 0.000 0.297 33 H C 1.065 176.433 175.328 0.066 0.000 1.115 33 H CA -0.191 55.852 56.048 -0.009 0.000 1.027 33 H CB 0.658 30.411 29.762 -0.015 0.000 1.591 33 H HN 0.148 nan 8.280 nan 0.000 0.543 34 A N 0.504 123.435 122.820 0.186 0.000 1.969 34 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 34 A C 1.325 179.119 177.584 0.349 0.000 1.169 34 A CA 0.920 53.078 52.037 0.202 0.000 0.635 34 A CB 0.259 19.388 19.000 0.216 0.000 0.810 34 A HN 0.311 nan 8.150 nan 0.000 0.445 35 S N -2.665 113.220 115.700 0.307 0.000 2.538 35 S HA 0.587 5.057 4.470 -0.000 0.000 0.288 35 S C 0.238 174.907 174.600 0.114 0.000 1.108 35 S CA 0.012 58.324 58.200 0.186 0.000 0.971 35 S CB 1.777 64.999 63.200 0.036 0.000 1.041 35 S HN 0.779 nan 8.310 nan 0.000 0.483 36 A N 3.032 125.768 122.820 -0.141 0.000 2.275 36 A HA 0.305 4.625 4.320 -0.000 0.000 0.212 36 A C 0.828 178.334 177.584 -0.130 0.000 1.201 36 A CA 0.072 51.971 52.037 -0.228 0.000 0.843 36 A CB -0.547 17.997 19.000 -0.760 0.000 0.873 36 A HN 0.736 nan 8.150 nan 0.000 0.492 37 T N 2.321 116.816 114.554 -0.098 0.000 2.902 37 T HA 0.269 4.619 4.350 -0.000 0.000 0.301 37 T C 0.037 174.863 174.700 0.211 0.000 1.012 37 T CA 0.532 62.627 62.100 -0.007 0.000 1.151 37 T CB 0.336 69.129 68.868 -0.125 0.000 0.946 37 T HN 0.135 nan 8.240 nan 0.000 0.542 38 I N 5.596 126.286 120.570 0.200 0.000 2.336 38 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 38 I C -2.080 174.230 176.117 0.321 0.000 0.991 38 I CA -3.643 57.800 61.300 0.239 0.000 1.227 38 I CB 0.595 38.672 38.000 0.128 0.000 1.366 38 I HN 0.332 nan 8.210 nan 0.000 0.466 39 P HA 0.029 nan 4.420 nan 0.000 0.266 39 P C 0.836 178.206 177.300 0.117 0.000 1.195 39 P CA -0.037 63.194 63.100 0.217 0.000 0.768 39 P CB 0.745 32.428 31.700 -0.029 0.000 0.838 40 Q N 3.301 123.136 119.800 0.059 0.000 2.112 40 Q HA -0.277 4.063 4.340 -0.000 0.000 0.206 40 Q C 1.736 177.673 176.000 -0.104 0.000 0.987 40 Q CA 2.197 58.001 55.803 0.001 0.000 0.858 40 Q CB -0.133 28.607 28.738 0.004 0.000 0.905 40 Q HN 0.476 nan 8.270 nan 0.000 0.420 41 K N -1.209 119.031 120.400 -0.266 0.000 2.211 41 K HA -0.193 4.127 4.320 -0.000 0.000 0.204 41 K C 1.089 177.384 176.600 -0.509 0.000 1.047 41 K CA 1.725 57.739 56.287 -0.455 0.000 0.935 41 K CB -0.329 31.744 32.500 -0.711 0.000 0.728 41 K HN 0.277 nan 8.250 nan 0.000 0.452 42 Y N 1.133 121.345 120.300 -0.146 0.000 2.482 42 Y HA 0.190 4.740 4.550 -0.000 0.000 0.270 42 Y C 1.834 177.702 175.900 -0.052 0.000 1.152 42 Y CA 0.321 58.363 58.100 -0.097 0.000 1.292 42 Y CB 0.106 38.513 38.460 -0.089 0.000 1.070 42 Y HN 0.393 nan 8.280 nan 0.000 0.528 43 G N 0.875 109.705 108.800 0.051 0.000 2.622 43 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.307 43 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.307 43 G C 1.261 176.194 174.900 0.056 0.000 1.226 43 G CA 1.342 46.465 45.100 0.037 0.000 0.997 43 G HN 0.456 nan 8.290 nan 0.000 0.551 44 T N -0.769 113.807 114.554 0.038 0.000 3.107 44 T HA 0.492 4.842 4.350 -0.000 0.000 0.249 44 T C 1.660 176.377 174.700 0.029 0.000 1.096 44 T CA 1.014 63.129 62.100 0.024 0.000 1.012 44 T CB -0.086 68.784 68.868 0.005 0.000 0.977 44 T HN 1.614 nan 8.240 nan 0.000 0.527 45 L N 0.384 121.644 121.223 0.061 0.000 4.312 45 L HA -0.255 4.085 4.340 -0.000 0.000 0.427 45 L C 1.469 178.363 176.870 0.040 0.000 1.149 45 L CA 0.590 55.465 54.840 0.058 0.000 0.978 45 L CB -2.177 39.896 42.059 0.023 0.000 1.963 45 L HN 0.701 nan 8.230 nan 0.000 0.970 46 G N -0.853 107.965 108.800 0.030 0.000 2.143 46 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.248 46 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.248 46 G C 0.084 174.989 174.900 0.008 0.000 0.991 46 G CA 0.514 45.625 45.100 0.019 0.000 0.689 46 G HN 0.342 nan 8.290 nan 0.000 0.522 47 L N 0.917 122.136 121.223 -0.007 0.000 2.334 47 L HA 0.684 5.024 4.340 -0.000 0.000 0.270 47 L C 1.304 178.144 176.870 -0.051 0.000 1.018 47 L CA -0.480 54.338 54.840 -0.037 0.000 0.811 47 L CB 1.723 43.746 42.059 -0.061 0.000 1.271 47 L HN 0.358 nan 8.230 nan 0.000 0.443 48 S N 0.558 116.209 115.700 -0.081 0.000 2.585 48 S HA 0.278 4.748 4.470 -0.000 0.000 0.273 48 S C 1.094 175.644 174.600 -0.083 0.000 1.339 48 S CA -0.104 58.051 58.200 -0.074 0.000 1.028 48 S CB 1.519 64.669 63.200 -0.083 0.000 0.906 48 S HN 0.726 nan 8.310 nan 0.000 0.528 49 A N 1.742 124.528 122.820 -0.058 0.000 1.917 49 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 49 A C 1.772 179.316 177.584 -0.066 0.000 1.182 49 A CA 2.027 54.032 52.037 -0.054 0.000 0.633 49 A CB -1.212 17.767 19.000 -0.036 0.000 0.819 49 A HN 0.896 nan 8.150 nan 0.000 0.448 50 D N -0.452 119.906 120.400 -0.071 0.000 2.097 50 D HA -0.104 4.536 4.640 -0.000 0.000 0.195 50 D C 2.006 178.230 176.300 -0.127 0.000 0.989 50 D CA 1.475 55.431 54.000 -0.074 0.000 0.827 50 D CB -0.458 40.305 40.800 -0.062 0.000 0.966 50 D HN 0.225 nan 8.370 nan 0.000 0.456 51 V N 0.715 120.495 119.914 -0.223 0.000 2.427 51 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 51 V C 2.481 178.469 176.094 -0.177 0.000 1.051 51 V CA 0.942 63.051 62.300 -0.319 0.000 1.048 51 V CB -0.338 31.173 31.823 -0.519 0.000 0.666 51 V HN 0.209 nan 8.190 nan 0.000 0.456 52 L N 0.723 121.869 121.223 -0.129 0.000 2.275 52 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 52 L C 2.223 179.035 176.870 -0.097 0.000 1.119 52 L CA 1.561 56.344 54.840 -0.095 0.000 0.790 52 L CB -0.384 41.628 42.059 -0.078 0.000 0.919 52 L HN 0.533 nan 8.230 nan 0.000 0.443 53 S N -2.135 113.520 115.700 -0.074 0.000 2.577 53 S HA 0.095 4.565 4.470 -0.000 0.000 0.219 53 S C 0.803 175.447 174.600 0.073 0.000 0.962 53 S CA -0.212 57.959 58.200 -0.049 0.000 0.921 53 S CB -0.112 63.067 63.200 -0.034 0.000 0.789 53 S HN 0.356 nan 8.310 nan 0.000 0.497 54 S N 1.188 116.926 115.700 0.062 0.000 2.719 54 S HA 0.361 4.831 4.470 -0.000 0.000 0.285 54 S C 0.939 175.686 174.600 0.244 0.000 1.137 54 S CA -0.108 58.166 58.200 0.124 0.000 1.012 54 S CB 0.084 63.253 63.200 -0.051 0.000 1.134 54 S HN 0.625 nan 8.310 nan 0.000 0.544 55 H N -1.062 118.143 119.070 0.226 0.000 2.560 55 H HA 0.254 4.809 4.556 -0.000 0.000 0.283 55 H C 1.702 177.133 175.328 0.172 0.000 1.028 55 H CA 0.963 57.117 56.048 0.177 0.000 1.221 55 H CB -0.586 29.228 29.762 0.088 0.000 1.363 55 H HN 0.639 nan 8.280 nan 0.000 0.594 56 A N 1.219 123.858 122.820 -0.301 0.000 1.940 56 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 56 A C 2.561 180.154 177.584 0.015 0.000 1.176 56 A CA 1.657 53.619 52.037 -0.125 0.000 0.631 56 A CB -1.062 17.855 19.000 -0.139 0.000 0.814 56 A HN 0.677 nan 8.150 nan 0.000 0.446 57 A N -2.068 120.810 122.820 0.097 0.000 2.132 57 A HA 0.416 4.736 4.320 -0.000 0.000 0.213 57 A C 0.637 178.384 177.584 0.273 0.000 1.154 57 A CA 0.986 53.093 52.037 0.117 0.000 0.753 57 A CB -0.141 18.872 19.000 0.021 0.000 0.826 57 A HN 1.182 nan 8.150 nan 0.000 0.469 58 W N -2.189 119.105 121.300 -0.009 0.000 2.926 58 W HA 0.504 5.164 4.660 -0.000 0.000 0.361 58 W C -2.714 173.850 176.519 0.075 0.000 1.195 58 W CA -1.806 55.554 57.345 0.026 0.000 1.177 58 W CB -0.417 29.063 29.460 0.034 0.000 1.453 58 W HN -0.089 nan 8.180 nan 0.000 0.571 59 D N 3.196 123.541 120.400 -0.092 0.000 2.456 59 D HA 0.376 5.016 4.640 -0.000 0.000 0.219 59 D C -2.252 173.521 176.300 -0.878 0.000 1.126 59 D CA -1.297 52.525 54.000 -0.297 0.000 0.890 59 D CB 0.925 41.697 40.800 -0.047 0.000 1.025 59 D HN -0.191 nan 8.370 nan 0.000 0.511 60 P HA 0.143 nan 4.420 nan 0.000 0.267 60 P C 1.145 178.025 177.300 -0.700 0.000 1.205 60 P CA 0.225 62.432 63.100 -1.488 0.000 0.765 60 P CB 1.035 32.304 31.700 -0.718 0.000 0.828 61 G N 2.650 111.114 108.800 -0.559 0.000 2.268 61 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.240 61 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.240 61 G C 1.203 175.991 174.900 -0.187 0.000 1.010 61 G CA 0.548 45.496 45.100 -0.253 0.000 0.618 61 G HN 0.674 nan 8.290 nan 0.000 0.516 62 A N 0.001 122.685 122.820 -0.227 0.000 1.873 62 A HA 0.351 4.671 4.320 -0.000 0.000 0.215 62 A C 2.366 179.897 177.584 -0.087 0.000 1.186 62 A CA 2.330 54.291 52.037 -0.126 0.000 0.616 62 A CB -0.354 18.571 19.000 -0.125 0.000 0.823 62 A HN 1.302 nan 8.150 nan 0.000 0.442 63 L N -0.273 120.901 121.223 -0.082 0.000 2.083 63 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 63 L C 2.587 179.400 176.870 -0.096 0.000 1.083 63 L CA 2.016 56.798 54.840 -0.097 0.000 0.752 63 L CB -0.749 41.253 42.059 -0.095 0.000 0.899 63 L HN 0.343 nan 8.230 nan 0.000 0.433 64 A N -1.219 121.564 122.820 -0.061 0.000 1.873 64 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 64 A C 2.253 179.813 177.584 -0.040 0.000 1.186 64 A CA 1.871 53.881 52.037 -0.044 0.000 0.616 64 A CB -1.046 17.940 19.000 -0.024 0.000 0.823 64 A HN 0.266 nan 8.150 nan 0.000 0.442 65 V N -0.022 119.870 119.914 -0.036 0.000 2.295 65 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 65 V C 3.073 179.169 176.094 0.003 0.000 1.049 65 V CA 1.947 64.241 62.300 -0.010 0.000 1.024 65 V CB -1.246 30.577 31.823 -0.001 0.000 0.648 65 V HN 0.616 nan 8.190 nan 0.000 0.447 66 A N -0.062 122.750 122.820 -0.013 0.000 1.908 66 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 66 A C 2.362 179.938 177.584 -0.013 0.000 1.181 66 A CA 1.998 54.033 52.037 -0.004 0.000 0.627 66 A CB -0.519 18.467 19.000 -0.023 0.000 0.818 66 A HN 0.527 nan 8.150 nan 0.000 0.445 67 R N -0.616 119.854 120.500 -0.050 0.000 2.081 67 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 67 R C 2.081 178.362 176.300 -0.031 0.000 1.131 67 R CA 1.534 57.603 56.100 -0.052 0.000 0.960 67 R CB -0.535 29.717 30.300 -0.080 0.000 0.856 67 R HN 0.523 nan 8.270 nan 0.000 0.436 68 L N 0.558 121.765 121.223 -0.027 0.000 2.056 68 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 68 L C 2.375 179.225 176.870 -0.033 0.000 1.078 68 L CA 1.147 55.966 54.840 -0.035 0.000 0.749 68 L CB -0.441 41.602 42.059 -0.027 0.000 0.901 68 L HN 0.211 nan 8.230 nan 0.000 0.433 69 L N -0.956 120.287 121.223 0.034 0.000 2.131 69 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 69 L C 2.833 179.787 176.870 0.140 0.000 1.092 69 L CA 1.109 56.033 54.840 0.140 0.000 0.759 69 L CB -0.528 41.669 42.059 0.230 0.000 0.903 69 L HN 0.258 nan 8.230 nan 0.000 0.435 70 S N -0.108 115.627 115.700 0.059 0.000 2.368 70 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 70 S C 1.802 176.381 174.600 -0.034 0.000 1.030 70 S CA 1.566 59.790 58.200 0.040 0.000 0.999 70 S CB -0.022 63.192 63.200 0.024 0.000 0.844 70 S HN 0.475 nan 8.310 nan 0.000 0.459 71 E N 0.652 120.797 120.200 -0.093 0.000 2.028 71 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 71 E C 2.325 178.665 176.600 -0.434 0.000 0.988 71 E CA 1.229 57.514 56.400 -0.191 0.000 0.799 71 E CB -0.089 29.529 29.700 -0.137 0.000 0.755 71 E HN 0.486 nan 8.360 nan 0.000 0.447 72 K N -0.013 120.141 120.400 -0.409 0.000 2.097 72 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 72 K C 1.574 177.720 176.600 -0.758 0.000 1.049 72 K CA 1.044 56.901 56.287 -0.716 0.000 0.933 72 K CB -0.068 31.903 32.500 -0.882 0.000 0.717 72 K HN 0.069 nan 8.250 nan 0.000 0.442 73 F N 0.418 120.211 119.950 -0.261 0.000 2.765 73 F HA 0.089 4.615 4.527 -0.000 0.000 0.302 73 F C -0.066 175.715 175.800 -0.032 0.000 1.111 73 F CA 0.087 58.062 58.000 -0.041 0.000 1.359 73 F CB -0.114 38.921 39.000 0.058 0.000 1.097 73 F HN 0.096 nan 8.300 nan 0.000 0.577 74 H N -0.513 118.637 119.070 0.134 0.000 2.592 74 H HA -0.135 4.420 4.556 -0.000 0.000 0.323 74 H C 0.141 175.531 175.328 0.103 0.000 1.117 74 H CA 0.515 56.615 56.048 0.086 0.000 1.120 74 H CB -1.522 28.276 29.762 0.060 0.000 1.561 74 H HN 0.268 nan 8.280 nan 0.000 0.409 75 A N 1.244 124.152 122.820 0.146 0.000 2.356 75 A HA 0.505 4.825 4.320 -0.000 0.000 0.310 75 A C 0.540 178.166 177.584 0.069 0.000 1.075 75 A CA -0.490 51.614 52.037 0.111 0.000 0.746 75 A CB 1.123 20.190 19.000 0.112 0.000 1.221 75 A HN 0.212 nan 8.150 nan 0.000 0.443 76 T N 1.904 116.487 114.554 0.048 0.000 2.946 76 T HA 0.289 4.639 4.350 -0.000 0.000 0.312 76 T C -0.216 174.503 174.700 0.032 0.000 1.066 76 T CA 0.859 62.979 62.100 0.032 0.000 1.138 76 T CB 0.005 68.877 68.868 0.008 0.000 1.014 76 T HN 0.738 nan 8.240 nan 0.000 0.544 77 L N 4.942 126.198 121.223 0.055 0.000 2.376 77 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 77 L C -1.084 175.869 176.870 0.137 0.000 0.987 77 L CA -0.592 54.301 54.840 0.089 0.000 0.828 77 L CB 1.658 43.776 42.059 0.098 0.000 1.249 77 L HN 0.428 nan 8.230 nan 0.000 0.409 78 V N 6.359 126.335 119.914 0.102 0.000 2.417 78 V HA 0.575 4.695 4.120 -0.000 0.000 0.291 78 V C -0.818 175.442 176.094 0.275 0.000 1.024 78 V CA -0.468 61.873 62.300 0.068 0.000 0.861 78 V CB 1.056 32.781 31.823 -0.164 0.000 0.985 78 V HN 0.767 nan 8.190 nan 0.000 0.436 79 Y N 2.178 122.586 120.300 0.179 0.000 2.562 79 Y HA 0.807 5.357 4.550 -0.000 0.000 0.345 79 Y C -0.682 175.372 175.900 0.256 0.000 1.045 79 Y CA -1.730 56.512 58.100 0.236 0.000 1.028 79 Y CB 1.656 40.172 38.460 0.093 0.000 1.297 79 Y HN 0.489 nan 8.280 nan 0.000 0.463 80 Q N 2.103 121.996 119.800 0.155 0.000 2.279 80 Q HA 0.420 4.760 4.340 -0.000 0.000 0.256 80 Q C -0.020 176.007 176.000 0.046 0.000 0.937 80 Q CA -0.138 55.645 55.803 -0.034 0.000 0.933 80 Q CB 1.276 29.817 28.738 -0.328 0.000 1.189 80 Q HN 0.872 nan 8.270 nan 0.000 0.417 81 R N 2.717 123.183 120.500 -0.056 0.000 2.310 81 R HA 0.204 4.544 4.340 -0.000 0.000 0.202 81 R C -0.405 175.512 176.300 -0.639 0.000 0.933 81 R CA 0.240 56.170 56.100 -0.284 0.000 1.054 81 R CB 0.356 30.390 30.300 -0.444 0.000 0.985 81 R HN 0.411 nan 8.270 nan 0.000 0.489 82 F N -1.222 118.796 119.950 0.114 0.000 2.593 82 F HA 0.275 4.802 4.527 -0.000 0.000 0.320 82 F C 0.541 176.420 175.800 0.131 0.000 1.060 82 F CA -1.200 56.890 58.000 0.150 0.000 0.940 82 F CB 1.432 40.591 39.000 0.266 0.000 1.268 82 F HN -0.298 nan 8.300 nan 0.000 0.475 83 S N 0.947 116.818 115.700 0.284 0.000 2.560 83 S HA 0.096 4.566 4.470 -0.000 0.000 0.284 83 S C 1.460 176.154 174.600 0.156 0.000 1.327 83 S CA -0.510 57.794 58.200 0.173 0.000 1.055 83 S CB 0.476 63.742 63.200 0.109 0.000 0.868 83 S HN 0.751 nan 8.310 nan 0.000 0.506 84 R N 3.979 124.545 120.500 0.110 0.000 2.241 84 R HA -0.054 4.286 4.340 -0.000 0.000 0.224 84 R C 1.621 177.920 176.300 -0.002 0.000 1.101 84 R CA 1.399 57.530 56.100 0.051 0.000 0.995 84 R CB -0.585 29.627 30.300 -0.145 0.000 0.870 84 R HN 0.664 nan 8.270 nan 0.000 0.463 85 L N 0.788 122.011 121.223 -0.001 0.000 2.141 85 L HA -0.104 4.236 4.340 -0.000 0.000 0.209 85 L C 2.263 179.094 176.870 -0.066 0.000 1.094 85 L CA 0.711 55.530 54.840 -0.035 0.000 0.763 85 L CB -0.166 41.877 42.059 -0.028 0.000 0.908 85 L HN 0.055 nan 8.230 nan 0.000 0.437 86 V N -2.037 117.850 119.914 -0.044 0.000 2.379 86 V HA -0.133 3.987 4.120 -0.000 0.000 0.243 86 V C 0.120 176.234 176.094 0.032 0.000 1.035 86 V CA 0.948 63.187 62.300 -0.101 0.000 1.035 86 V CB -0.251 31.500 31.823 -0.120 0.000 0.673 86 V HN 0.302 nan 8.190 nan 0.000 0.457 87 Y N 0.188 120.495 120.300 0.011 0.000 2.358 87 Y HA 0.412 4.962 4.550 -0.000 0.000 0.324 87 Y C -1.116 174.825 175.900 0.069 0.000 1.123 87 Y CA -1.798 56.319 58.100 0.028 0.000 1.067 87 Y CB 1.311 39.803 38.460 0.053 0.000 1.230 87 Y HN 0.083 nan 8.280 nan 0.000 0.429 88 D N 4.757 125.118 120.400 -0.066 0.000 2.374 88 D HA 0.118 4.758 4.640 -0.000 0.000 0.240 88 D C 0.506 177.069 176.300 0.439 0.000 1.229 88 D CA 0.191 54.284 54.000 0.154 0.000 0.895 88 D CB 0.651 41.462 40.800 0.020 0.000 1.046 88 D HN 0.756 nan 8.370 nan 0.000 0.498 89 C N 3.268 122.890 119.300 0.536 0.000 2.466 89 C HA -0.042 4.418 4.460 -0.000 0.000 0.283 89 C C 1.798 177.245 174.990 0.761 0.000 1.472 89 C CA 0.049 59.460 59.018 0.655 0.000 1.765 89 C CB -1.347 26.423 27.740 0.049 0.000 1.724 89 C HN 0.582 nan 8.230 nan 0.000 0.560 90 N N 1.147 120.169 118.700 0.536 0.000 2.322 90 N HA 0.057 4.797 4.740 -0.000 0.000 0.216 90 N C -0.169 175.586 175.510 0.409 0.000 1.144 90 N CA 0.340 53.694 53.050 0.506 0.000 0.830 90 N CB -0.083 38.606 38.487 0.337 0.000 1.034 90 N HN 0.341 nan 8.380 nan 0.000 0.484 91 R N 0.437 121.139 120.500 0.338 0.000 2.673 91 R HA 0.460 4.800 4.340 -0.000 0.000 0.281 91 R C -2.788 173.338 176.300 -0.291 0.000 0.991 91 R CA -1.854 54.188 56.100 -0.097 0.000 0.896 91 R CB 1.629 31.848 30.300 -0.136 0.000 1.201 91 R HN 0.065 nan 8.270 nan 0.000 0.457 92 P HA 0.202 nan 4.420 nan 0.000 0.276 92 P C -1.986 175.130 177.300 -0.307 0.000 1.244 92 P CA -1.339 61.502 63.100 -0.432 0.000 0.801 92 P CB 0.790 32.283 31.700 -0.345 0.000 1.006 93 P HA -0.133 nan 4.420 nan 0.000 0.225 93 P C 1.083 178.321 177.300 -0.103 0.000 1.148 93 P CA 1.384 64.408 63.100 -0.127 0.000 0.779 93 P CB -0.088 31.591 31.700 -0.035 0.000 0.780 94 E N -0.045 120.100 120.200 -0.093 0.000 2.274 94 E HA -0.040 4.310 4.350 -0.000 0.000 0.194 94 E C 0.936 177.479 176.600 -0.096 0.000 0.996 94 E CA 0.358 56.715 56.400 -0.071 0.000 0.840 94 E CB -0.853 28.820 29.700 -0.045 0.000 0.772 94 E HN 0.120 nan 8.360 nan 0.000 0.491 95 S N 2.130 117.745 115.700 -0.141 0.000 2.548 95 S HA 0.157 4.627 4.470 -0.000 0.000 0.277 95 S C -1.765 172.751 174.600 -0.140 0.000 1.315 95 S CA -1.408 56.709 58.200 -0.138 0.000 1.050 95 S CB 1.178 64.275 63.200 -0.171 0.000 0.918 95 S HN -0.214 nan 8.310 nan 0.000 0.497 96 P HA 0.016 nan 4.420 nan 0.000 0.222 96 P C 0.904 178.134 177.300 -0.116 0.000 1.147 96 P CA 0.753 63.794 63.100 -0.098 0.000 0.790 96 P CB 0.111 31.773 31.700 -0.065 0.000 0.780 97 S N -0.966 114.660 115.700 -0.123 0.000 2.562 97 S HA 0.106 4.576 4.470 -0.000 0.000 0.221 97 S C 1.876 176.354 174.600 -0.203 0.000 0.975 97 S CA 0.611 58.736 58.200 -0.125 0.000 0.918 97 S CB -0.559 62.584 63.200 -0.094 0.000 0.772 97 S HN 0.137 nan 8.310 nan 0.000 0.531 98 A N 1.296 123.934 122.820 -0.303 0.000 1.933 98 A HA 0.116 4.436 4.320 -0.000 0.000 0.218 98 A C 1.100 178.305 177.584 -0.632 0.000 1.175 98 A CA 1.049 52.734 52.037 -0.586 0.000 0.628 98 A CB -0.213 18.346 19.000 -0.736 0.000 0.814 98 A HN 0.505 nan 8.150 nan 0.000 0.444 99 M N 0.862 120.234 119.600 -0.381 0.000 1.986 99 M HA 0.257 4.737 4.480 -0.000 0.000 0.247 99 M C -2.918 173.291 176.300 -0.151 0.000 0.851 99 M CA -1.603 53.545 55.300 -0.254 0.000 0.785 99 M CB 2.206 34.686 32.600 -0.199 0.000 1.554 99 M HN 0.014 nan 8.290 nan 0.000 0.361 100 P HA 0.101 nan 4.420 nan 0.000 0.280 100 P C 0.879 178.161 177.300 -0.029 0.000 1.244 100 P CA -0.284 62.775 63.100 -0.069 0.000 0.784 100 P CB 1.396 33.066 31.700 -0.051 0.000 0.913 101 V N 0.565 120.472 119.914 -0.012 0.000 2.871 101 V HA 0.099 4.219 4.120 -0.000 0.000 0.256 101 V C 0.791 176.915 176.094 0.050 0.000 1.082 101 V CA 1.225 63.540 62.300 0.025 0.000 1.105 101 V CB -1.080 30.761 31.823 0.030 0.000 0.713 101 V HN 0.462 nan 8.190 nan 0.000 0.473 102 K N -0.019 120.408 120.400 0.044 0.000 2.502 102 K HA 0.565 4.885 4.320 -0.000 0.000 0.257 102 K C -1.143 175.505 176.600 0.079 0.000 0.938 102 K CA -0.277 56.050 56.287 0.067 0.000 0.819 102 K CB 2.270 34.803 32.500 0.055 0.000 1.333 102 K HN 0.154 nan 8.250 nan 0.000 0.434 103 S N 2.995 118.769 115.700 0.122 0.000 2.601 103 S HA 0.242 4.712 4.470 -0.000 0.000 0.312 103 S C -0.282 174.437 174.600 0.198 0.000 1.107 103 S CA -0.093 58.198 58.200 0.151 0.000 1.129 103 S CB 0.032 63.310 63.200 0.130 0.000 0.982 103 S HN 0.858 nan 8.310 nan 0.000 0.469 104 E N 1.518 121.823 120.200 0.175 0.000 3.130 104 E HA -0.332 4.018 4.350 -0.000 0.000 0.381 104 E C 0.876 177.472 176.600 -0.007 0.000 1.488 104 E CA 1.953 58.437 56.400 0.141 0.000 1.362 104 E CB -1.341 28.477 29.700 0.197 0.000 1.656 104 E HN 0.812 nan 8.360 nan 0.000 0.504 105 I N -1.545 118.910 120.570 -0.191 0.000 3.684 105 I HA 0.106 4.275 4.170 -0.000 0.000 0.304 105 I C 0.350 176.231 176.117 -0.394 0.000 1.278 105 I CA 0.374 61.471 61.300 -0.339 0.000 1.272 105 I CB -0.058 37.673 38.000 -0.447 0.000 1.029 105 I HN 0.128 nan 8.210 nan 0.000 0.458 106 Y N 2.140 122.458 120.300 0.030 0.000 2.353 106 Y HA 0.425 4.975 4.550 -0.000 0.000 0.340 106 Y C 0.147 176.059 175.900 0.020 0.000 0.972 106 Y CA -1.466 56.646 58.100 0.019 0.000 1.157 106 Y CB 0.323 38.790 38.460 0.011 0.000 1.157 106 Y HN 0.058 nan 8.280 nan 0.000 0.495 107 D N 3.126 123.617 120.400 0.151 0.000 2.414 107 D HA 0.185 4.825 4.640 -0.000 0.000 0.242 107 D C -0.619 175.746 176.300 0.108 0.000 1.129 107 D CA 0.225 54.289 54.000 0.107 0.000 0.885 107 D CB 0.623 41.468 40.800 0.075 0.000 1.198 107 D HN 0.466 nan 8.370 nan 0.000 0.437 108 I N 5.340 125.964 120.570 0.090 0.000 2.503 108 I HA 0.203 4.373 4.170 -0.000 0.000 0.277 108 I C -1.708 174.460 176.117 0.085 0.000 1.078 108 I CA -1.812 59.531 61.300 0.071 0.000 1.184 108 I CB 1.648 39.677 38.000 0.049 0.000 1.353 108 I HN 0.360 nan 8.210 nan 0.000 0.490 109 P HA -0.162 nan 4.420 nan 0.000 0.217 109 P C 1.730 179.101 177.300 0.119 0.000 1.148 109 P CA 1.090 64.240 63.100 0.084 0.000 0.828 109 P CB 0.246 31.967 31.700 0.034 0.000 0.783 110 G N -0.898 107.956 108.800 0.091 0.000 2.498 110 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 110 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 110 G C 1.208 176.164 174.900 0.093 0.000 1.119 110 G CA 0.551 45.712 45.100 0.101 0.000 0.766 110 G HN 0.260 nan 8.290 nan 0.000 0.552 111 N N -0.570 118.180 118.700 0.083 0.000 2.214 111 N HA 0.141 4.881 4.740 -0.000 0.000 0.214 111 N C -0.283 175.272 175.510 0.076 0.000 1.132 111 N CA -0.752 52.328 53.050 0.050 0.000 0.856 111 N CB 0.124 38.614 38.487 0.004 0.000 1.020 111 N HN 0.262 nan 8.380 nan 0.000 0.509 112 F N 2.588 122.545 119.950 0.012 0.000 2.571 112 F HA 0.043 4.570 4.527 -0.000 0.000 0.384 112 F C 0.751 176.559 175.800 0.014 0.000 1.058 112 F CA -0.761 57.246 58.000 0.012 0.000 1.200 112 F CB 0.214 39.223 39.000 0.015 0.000 1.077 112 F HN 0.083 nan 8.300 nan 0.000 0.558 113 D N 5.361 125.230 120.400 -0.885 0.000 2.916 113 D HA -0.249 4.390 4.640 -0.000 0.000 0.211 113 D C -0.526 175.537 176.300 -0.395 0.000 1.260 113 D CA 0.585 54.095 54.000 -0.816 0.000 0.711 113 D CB -0.535 39.445 40.800 -1.366 0.000 0.915 113 D HN 0.577 nan 8.370 nan 0.000 0.391 114 L N 1.789 122.893 121.223 -0.197 0.000 2.453 114 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 114 L C 1.281 178.124 176.870 -0.045 0.000 1.182 114 L CA -0.433 54.364 54.840 -0.071 0.000 0.858 114 L CB 0.402 42.446 42.059 -0.024 0.000 1.120 114 L HN 0.362 nan 8.230 nan 0.000 0.474 115 D N 1.187 121.586 120.400 -0.002 0.000 2.398 115 D HA 0.028 4.668 4.640 -0.000 0.000 0.247 115 D C 0.681 177.006 176.300 0.041 0.000 1.227 115 D CA -0.458 53.549 54.000 0.012 0.000 0.980 115 D CB 0.679 41.493 40.800 0.024 0.000 1.106 115 D HN 0.486 nan 8.370 nan 0.000 0.493 116 E N -0.350 119.875 120.200 0.041 0.000 2.110 116 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 116 E C 1.993 178.660 176.600 0.112 0.000 0.988 116 E CA 1.306 57.745 56.400 0.064 0.000 0.804 116 E CB -0.206 29.516 29.700 0.037 0.000 0.745 116 E HN 0.589 nan 8.360 nan 0.000 0.458 117 A N 1.159 124.037 122.820 0.096 0.000 1.933 117 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 117 A C 2.055 179.754 177.584 0.192 0.000 1.175 117 A CA 1.659 53.778 52.037 0.137 0.000 0.628 117 A CB -0.285 18.769 19.000 0.090 0.000 0.814 117 A HN 0.124 nan 8.150 nan 0.000 0.444 118 E N 0.184 120.474 120.200 0.151 0.000 2.072 118 E HA -0.086 4.264 4.350 -0.000 0.000 0.190 118 E C 2.156 178.863 176.600 0.177 0.000 0.982 118 E CA 1.146 57.649 56.400 0.171 0.000 0.803 118 E CB -0.248 29.538 29.700 0.144 0.000 0.755 118 E HN 0.574 nan 8.360 nan 0.000 0.453 119 R N -0.726 119.860 120.500 0.144 0.000 2.091 119 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 119 R C 2.326 178.712 176.300 0.143 0.000 1.136 119 R CA 1.478 57.657 56.100 0.131 0.000 0.959 119 R CB -0.589 29.770 30.300 0.099 0.000 0.856 119 R HN 0.252 nan 8.270 nan 0.000 0.437 120 F N 1.531 121.523 119.950 0.070 0.000 2.102 120 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 120 F C 2.328 178.158 175.800 0.050 0.000 1.105 120 F CA 1.254 59.288 58.000 0.055 0.000 1.239 120 F CB -0.445 38.580 39.000 0.040 0.000 0.991 120 F HN -0.015 nan 8.300 nan 0.000 0.474 121 A N 0.908 123.779 122.820 0.085 0.000 1.892 121 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 121 A C 2.360 179.851 177.584 -0.154 0.000 1.188 121 A CA 2.140 54.202 52.037 0.042 0.000 0.631 121 A CB -0.812 18.356 19.000 0.280 0.000 0.822 121 A HN 0.492 nan 8.150 nan 0.000 0.447 122 R N -1.258 119.259 120.500 0.028 0.000 2.075 122 R HA -0.059 4.280 4.340 -0.000 0.000 0.232 122 R C 2.299 178.489 176.300 -0.183 0.000 1.126 122 R CA 1.674 57.776 56.100 0.004 0.000 0.963 122 R CB -0.795 29.653 30.300 0.247 0.000 0.858 122 R HN 0.533 nan 8.270 nan 0.000 0.435 123 T N 0.322 114.771 114.554 -0.175 0.000 2.720 123 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 123 T C 1.931 176.428 174.700 -0.339 0.000 1.037 123 T CA 1.812 63.746 62.100 -0.276 0.000 1.144 123 T CB -0.225 68.559 68.868 -0.141 0.000 0.864 123 T HN 0.226 nan 8.240 nan 0.000 0.444 124 S N 0.434 115.810 115.700 -0.540 0.000 2.387 124 S HA 0.108 4.578 4.470 -0.000 0.000 0.226 124 S C 2.199 176.585 174.600 -0.356 0.000 1.026 124 S CA 1.032 58.930 58.200 -0.504 0.000 0.972 124 S CB -0.288 62.477 63.200 -0.724 0.000 0.814 124 S HN 0.509 nan 8.310 nan 0.000 0.477 125 A N 0.202 122.727 122.820 -0.492 0.000 1.997 125 A HA 0.418 4.738 4.320 -0.000 0.000 0.212 125 A C 1.951 179.367 177.584 -0.280 0.000 1.178 125 A CA 0.434 52.146 52.037 -0.542 0.000 0.698 125 A CB -0.187 17.946 19.000 -1.445 0.000 0.842 125 A HN 0.523 nan 8.150 nan 0.000 0.458 126 L N -3.172 117.888 121.223 -0.271 0.000 2.433 126 L HA 0.148 4.488 4.340 -0.000 0.000 0.200 126 L C 2.390 179.233 176.870 -0.046 0.000 1.059 126 L CA 0.768 55.572 54.840 -0.059 0.000 0.835 126 L CB -0.457 41.616 42.059 0.023 0.000 1.076 126 L HN 0.465 nan 8.230 nan 0.000 0.481 127 Y N 0.463 120.532 120.300 -0.386 0.000 2.231 127 Y HA -0.073 4.477 4.550 -0.000 0.000 0.294 127 Y C 2.244 178.143 175.900 -0.000 0.000 1.120 127 Y CA 1.390 59.291 58.100 -0.331 0.000 1.141 127 Y CB -0.170 37.704 38.460 -0.976 0.000 1.022 127 Y HN -0.202 nan 8.280 nan 0.000 0.523 128 V N 1.520 121.363 119.914 -0.119 0.000 2.307 128 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 128 V C -0.512 175.530 176.094 -0.087 0.000 1.045 128 V CA 2.168 64.385 62.300 -0.138 0.000 1.024 128 V CB -1.779 30.005 31.823 -0.065 0.000 0.651 128 V HN 0.281 nan 8.190 nan 0.000 0.449 129 P HA -0.190 nan 4.420 nan 0.000 0.215 129 P C 1.707 178.981 177.300 -0.044 0.000 1.153 129 P CA 1.499 64.577 63.100 -0.037 0.000 0.853 129 P CB -0.122 31.573 31.700 -0.010 0.000 0.788 130 F N -0.029 119.815 119.950 -0.176 0.000 2.051 130 F HA -0.237 4.290 4.527 -0.000 0.000 0.296 130 F C 2.435 178.050 175.800 -0.309 0.000 1.122 130 F CA 1.819 59.666 58.000 -0.255 0.000 1.201 130 F CB -0.876 37.944 39.000 -0.299 0.000 0.978 130 F HN 0.010 nan 8.300 nan 0.000 0.472 131 H N -0.434 118.541 119.070 -0.158 0.000 2.423 131 H HA -0.109 4.447 4.556 -0.000 0.000 0.297 131 H C 1.798 177.051 175.328 -0.125 0.000 1.075 131 H CA 1.534 57.494 56.048 -0.147 0.000 1.342 131 H CB -0.492 29.195 29.762 -0.126 0.000 1.395 131 H HN 0.315 nan 8.280 nan 0.000 0.530 132 D N 0.402 120.770 120.400 -0.053 0.000 2.144 132 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 132 D C 2.420 178.652 176.300 -0.113 0.000 0.984 132 D CA 0.774 54.741 54.000 -0.056 0.000 0.834 132 D CB -0.012 40.756 40.800 -0.053 0.000 0.955 132 D HN 0.138 nan 8.370 nan 0.000 0.465 133 R N 0.509 120.893 120.500 -0.193 0.000 2.073 133 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 133 R C 2.056 178.190 176.300 -0.277 0.000 1.120 133 R CA 0.776 56.746 56.100 -0.216 0.000 0.967 133 R CB -0.671 29.483 30.300 -0.243 0.000 0.862 133 R HN 0.005 nan 8.270 nan 0.000 0.436 134 V N 0.123 119.775 119.914 -0.437 0.000 2.287 134 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 134 V C 2.169 178.054 176.094 -0.347 0.000 1.053 134 V CA 2.282 64.264 62.300 -0.529 0.000 1.027 134 V CB -0.673 30.582 31.823 -0.946 0.000 0.646 134 V HN 0.364 nan 8.190 nan 0.000 0.447 135 S N -0.843 114.744 115.700 -0.188 0.000 2.383 135 S HA -0.270 4.200 4.470 -0.000 0.000 0.229 135 S C 2.021 176.591 174.600 -0.050 0.000 1.030 135 S CA 1.853 60.043 58.200 -0.016 0.000 1.002 135 S CB -0.308 62.941 63.200 0.082 0.000 0.829 135 S HN 0.750 nan 8.310 nan 0.000 0.467 136 E N 0.713 120.867 120.200 -0.076 0.000 2.077 136 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 136 E C 1.941 178.501 176.600 -0.066 0.000 0.989 136 E CA 0.984 57.347 56.400 -0.062 0.000 0.800 136 E CB -0.146 29.515 29.700 -0.066 0.000 0.746 136 E HN 0.487 nan 8.360 nan 0.000 0.452 137 I N 0.783 121.296 120.570 -0.095 0.000 2.179 137 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 137 I C 2.391 178.466 176.117 -0.069 0.000 1.088 137 I CA 0.954 62.203 61.300 -0.086 0.000 1.357 137 I CB -0.190 37.742 38.000 -0.113 0.000 1.051 137 I HN 0.201 nan 8.210 nan 0.000 0.409 138 I N 0.759 121.282 120.570 -0.079 0.000 2.163 138 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 138 I C 2.807 178.906 176.117 -0.029 0.000 1.085 138 I CA 1.428 62.697 61.300 -0.051 0.000 1.347 138 I CB -0.519 37.456 38.000 -0.042 0.000 1.044 138 I HN 0.202 nan 8.210 nan 0.000 0.408 139 A N 0.197 123.002 122.820 -0.026 0.000 1.908 139 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 139 A C 2.314 179.887 177.584 -0.019 0.000 1.181 139 A CA 2.074 54.101 52.037 -0.017 0.000 0.627 139 A CB -0.668 18.322 19.000 -0.016 0.000 0.818 139 A HN 0.507 nan 8.150 nan 0.000 0.445 140 E N -0.713 119.472 120.200 -0.025 0.000 2.051 140 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 140 E C 2.277 178.866 176.600 -0.019 0.000 0.991 140 E CA 0.865 57.252 56.400 -0.022 0.000 0.799 140 E CB -0.065 29.619 29.700 -0.027 0.000 0.748 140 E HN 0.350 nan 8.360 nan 0.000 0.449 141 R N 0.483 120.970 120.500 -0.022 0.000 2.103 141 R HA -0.165 4.175 4.340 -0.000 0.000 0.242 141 R C 2.305 178.597 176.300 -0.013 0.000 1.142 141 R CA 1.473 57.563 56.100 -0.017 0.000 0.960 141 R CB -0.695 29.593 30.300 -0.020 0.000 0.858 141 R HN 0.469 nan 8.270 nan 0.000 0.439 142 Q N -0.240 119.553 119.800 -0.013 0.000 2.167 142 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 142 Q C 2.034 178.029 176.000 -0.008 0.000 0.970 142 Q CA 1.333 57.131 55.803 -0.009 0.000 0.855 142 Q CB -0.116 28.617 28.738 -0.008 0.000 0.911 142 Q HN 0.331 nan 8.270 nan 0.000 0.438 143 A N 1.072 123.887 122.820 -0.009 0.000 2.015 143 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 143 A C 2.066 179.645 177.584 -0.007 0.000 1.163 143 A CA 1.389 53.421 52.037 -0.008 0.000 0.646 143 A CB -0.275 18.720 19.000 -0.009 0.000 0.806 143 A HN 0.332 nan 8.150 nan 0.000 0.448 144 A N -1.682 121.134 122.820 -0.007 0.000 2.307 144 A HA 0.440 4.760 4.320 -0.000 0.000 0.218 144 A C 1.653 179.234 177.584 -0.005 0.000 1.228 144 A CA 0.992 53.026 52.037 -0.006 0.000 0.857 144 A CB -0.947 18.049 19.000 -0.006 0.000 0.897 144 A HN 1.792 nan 8.150 nan 0.000 0.495 145 G N -0.238 108.559 108.800 -0.005 0.000 2.153 145 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.252 145 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.252 145 G C 0.267 175.165 174.900 -0.004 0.000 0.994 145 G CA 0.406 45.503 45.100 -0.004 0.000 0.698 145 G HN 0.633 nan 8.290 nan 0.000 0.521 146 R N -0.007 120.491 120.500 -0.004 0.000 2.459 146 R HA 0.422 4.762 4.340 -0.000 0.000 0.281 146 R C 0.688 176.986 176.300 -0.004 0.000 1.050 146 R CA -0.643 55.455 56.100 -0.003 0.000 1.055 146 R CB 0.991 31.290 30.300 -0.002 0.000 1.045 146 R HN 0.259 nan 8.270 nan 0.000 0.495 147 K N 1.761 122.160 120.400 -0.002 0.000 2.401 147 K HA 0.114 4.434 4.320 -0.000 0.000 0.278 147 K C -0.923 175.672 176.600 -0.009 0.000 1.018 147 K CA -0.033 56.252 56.287 -0.005 0.000 0.981 147 K CB 0.658 33.157 32.500 -0.002 0.000 0.933 147 K HN 0.243 nan 8.250 nan 0.000 0.477 148 V N 4.783 124.689 119.914 -0.014 0.000 2.487 148 V HA 0.305 4.425 4.120 -0.000 0.000 0.298 148 V C -0.781 175.297 176.094 -0.027 0.000 1.028 148 V CA -0.965 61.322 62.300 -0.022 0.000 0.860 148 V CB 1.821 33.631 31.823 -0.022 0.000 0.991 148 V HN 0.511 nan 8.190 nan 0.000 0.427 149 V N 5.438 125.326 119.914 -0.042 0.000 2.376 149 V HA 0.390 4.510 4.120 -0.000 0.000 0.287 149 V C -0.160 175.898 176.094 -0.060 0.000 1.015 149 V CA -0.639 61.629 62.300 -0.054 0.000 0.834 149 V CB 1.913 33.687 31.823 -0.082 0.000 1.001 149 V HN 0.619 nan 8.190 nan 0.000 0.428 150 V N 6.111 126.003 119.914 -0.036 0.000 2.385 150 V HA 0.398 4.518 4.120 -0.000 0.000 0.269 150 V C -0.047 176.038 176.094 -0.016 0.000 1.043 150 V CA -0.280 62.007 62.300 -0.022 0.000 0.906 150 V CB 1.481 33.311 31.823 0.011 0.000 0.995 150 V HN 0.606 nan 8.190 nan 0.000 0.467 151 V N 4.607 124.506 119.914 -0.025 0.000 2.443 151 V HA 0.461 4.581 4.120 -0.000 0.000 0.293 151 V C 0.246 176.361 176.094 0.034 0.000 1.021 151 V CA -0.490 61.801 62.300 -0.014 0.000 0.848 151 V CB 2.136 33.910 31.823 -0.083 0.000 0.998 151 V HN 0.969 nan 8.190 nan 0.000 0.424 152 T N 3.787 118.394 114.554 0.089 0.000 2.907 152 T HA 0.756 5.106 4.350 -0.000 0.000 0.284 152 T C -0.627 174.191 174.700 0.196 0.000 1.004 152 T CA -0.644 61.550 62.100 0.156 0.000 1.063 152 T CB 1.438 70.457 68.868 0.251 0.000 0.992 152 T HN 0.269 nan 8.240 nan 0.000 0.483 153 I N 3.127 123.786 120.570 0.148 0.000 2.418 153 I HA 0.448 4.618 4.170 -0.000 0.000 0.287 153 I C -0.533 175.594 176.117 0.018 0.000 1.008 153 I CA -0.595 60.776 61.300 0.118 0.000 1.104 153 I CB 1.130 39.155 38.000 0.042 0.000 1.264 153 I HN 0.826 nan 8.210 nan 0.000 0.438 154 H N 2.340 121.442 119.070 0.054 0.000 2.865 154 H HA 0.689 5.245 4.556 -0.000 0.000 0.372 154 H C -0.210 175.172 175.328 0.091 0.000 1.173 154 H CA -0.584 55.510 56.048 0.076 0.000 1.147 154 H CB 2.151 31.979 29.762 0.109 0.000 1.805 154 H HN 0.595 nan 8.280 nan 0.000 0.553 155 S N 1.015 116.829 115.700 0.189 0.000 2.599 155 S HA 0.794 5.264 4.470 -0.000 0.000 0.294 155 S C -1.157 173.560 174.600 0.195 0.000 1.094 155 S CA -0.872 57.382 58.200 0.089 0.000 0.931 155 S CB 1.383 64.509 63.200 -0.122 0.000 1.093 155 S HN 0.543 nan 8.310 nan 0.000 0.488 156 F N -1.257 118.685 119.950 -0.013 0.000 2.599 156 F HA 0.758 5.285 4.527 -0.000 0.000 0.311 156 F C -0.136 175.596 175.800 -0.113 0.000 1.076 156 F CA -0.949 57.030 58.000 -0.035 0.000 0.937 156 F CB 1.190 40.168 39.000 -0.037 0.000 1.282 156 F HN 0.581 nan 8.300 nan 0.000 0.460 157 T N 2.860 117.399 114.554 -0.026 0.000 2.884 157 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 157 T C -1.689 172.978 174.700 -0.056 0.000 0.998 157 T CA -1.380 60.608 62.100 -0.187 0.000 1.124 157 T CB 0.979 69.569 68.868 -0.463 0.000 0.931 157 T HN 0.552 nan 8.240 nan 0.000 0.531 158 P HA 0.041 nan 4.420 nan 0.000 0.219 158 P C -0.184 177.176 177.300 0.100 0.000 1.150 158 P CA 0.483 63.575 63.100 -0.014 0.000 0.814 158 P CB 0.191 31.955 31.700 0.107 0.000 0.787 159 V N 0.136 120.140 119.914 0.152 0.000 2.417 159 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 159 V C -0.965 175.247 176.094 0.196 0.000 1.024 159 V CA -0.672 61.747 62.300 0.199 0.000 0.861 159 V CB 1.160 33.101 31.823 0.197 0.000 0.985 159 V HN -0.047 nan 8.190 nan 0.000 0.436 160 Y N 3.512 123.820 120.300 0.014 0.000 2.346 160 Y HA 0.434 4.984 4.550 -0.000 0.000 0.332 160 Y C 0.511 176.413 175.900 0.003 0.000 0.985 160 Y CA -0.907 57.150 58.100 -0.071 0.000 1.112 160 Y CB 0.828 39.185 38.460 -0.171 0.000 1.170 160 Y HN 0.900 nan 8.280 nan 0.000 0.447 161 H N 3.809 122.689 119.070 -0.316 0.000 2.604 161 H HA -0.211 4.345 4.556 -0.000 0.000 0.321 161 H C 1.319 176.602 175.328 -0.075 0.000 1.132 161 H CA 0.708 56.606 56.048 -0.250 0.000 1.129 161 H CB -0.949 28.603 29.762 -0.349 0.000 1.526 161 H HN 1.170 nan 8.280 nan 0.000 0.415 162 G N 0.058 108.911 108.800 0.089 0.000 2.162 162 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.260 162 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.260 162 G C 0.167 175.126 174.900 0.099 0.000 0.976 162 G CA 0.402 45.549 45.100 0.078 0.000 0.655 162 G HN 0.500 nan 8.290 nan 0.000 0.533 163 R N -0.529 120.045 120.500 0.123 0.000 2.494 163 R HA 0.552 4.892 4.340 -0.000 0.000 0.305 163 R C -0.877 175.538 176.300 0.192 0.000 0.959 163 R CA -0.943 55.239 56.100 0.137 0.000 0.864 163 R CB 1.520 31.884 30.300 0.106 0.000 1.159 163 R HN 0.171 nan 8.270 nan 0.000 0.446 164 F N 3.073 123.049 119.950 0.044 0.000 2.410 164 F HA 0.287 4.814 4.527 -0.000 0.000 0.348 164 F C 0.234 176.059 175.800 0.042 0.000 1.106 164 F CA -0.648 57.376 58.000 0.042 0.000 1.163 164 F CB 0.757 39.773 39.000 0.026 0.000 1.129 164 F HN 0.246 nan 8.300 nan 0.000 0.516 165 R N 5.851 125.986 120.500 -0.608 0.000 2.196 165 R HA 0.130 4.470 4.340 -0.000 0.000 0.340 165 R C 0.621 176.515 176.300 -0.678 0.000 1.043 165 R CA -0.244 55.585 56.100 -0.452 0.000 0.883 165 R CB 0.809 31.004 30.300 -0.176 0.000 1.078 165 R HN 0.807 nan 8.270 nan 0.000 0.462 166 E N 1.157 121.114 120.200 -0.405 0.000 2.371 166 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 166 E C 0.671 177.187 176.600 -0.140 0.000 1.012 166 E CA 0.203 56.444 56.400 -0.265 0.000 0.860 166 E CB 0.471 30.121 29.700 -0.083 0.000 0.811 166 E HN 0.225 nan 8.360 nan 0.000 0.502 167 V N 1.564 121.414 119.914 -0.106 0.000 2.673 167 V HA -0.096 4.024 4.120 -0.000 0.000 0.303 167 V C 0.657 176.816 176.094 0.109 0.000 1.046 167 V CA 0.807 63.094 62.300 -0.023 0.000 1.126 167 V CB 1.176 32.944 31.823 -0.091 0.000 0.934 167 V HN 0.156 nan 8.190 nan 0.000 0.487 168 E N 4.984 125.232 120.200 0.080 0.000 2.256 168 E HA 0.313 4.663 4.350 -0.000 0.000 0.198 168 E C -0.320 176.349 176.600 0.116 0.000 0.908 168 E CA 0.106 56.532 56.400 0.043 0.000 0.915 168 E CB 0.635 30.300 29.700 -0.058 0.000 0.890 168 E HN 0.541 nan 8.360 nan 0.000 0.484 169 I N 1.374 122.013 120.570 0.115 0.000 2.447 169 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 169 I C 0.067 176.255 176.117 0.118 0.000 1.023 169 I CA -0.443 60.946 61.300 0.149 0.000 1.083 169 I CB 1.381 39.454 38.000 0.121 0.000 1.245 169 I HN -0.050 nan 8.210 nan 0.000 0.434 170 G N 6.932 115.798 108.800 0.111 0.000 2.348 170 G HA2 0.596 4.556 3.960 -0.000 0.000 0.312 170 G HA3 0.596 4.556 3.960 -0.000 0.000 0.312 170 G C -0.415 174.511 174.900 0.043 0.000 1.126 170 G CA -0.328 44.772 45.100 -0.001 0.000 0.865 170 G HN 0.384 nan 8.290 nan 0.000 0.474 171 I N 3.211 123.805 120.570 0.041 0.000 2.337 171 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 171 I C -0.634 175.527 176.117 0.073 0.000 1.041 171 I CA -0.628 60.715 61.300 0.073 0.000 1.199 171 I CB 0.827 38.881 38.000 0.089 0.000 1.370 171 I HN 0.095 nan 8.210 nan 0.000 0.470 172 L N 7.296 128.548 121.223 0.048 0.000 2.334 172 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 172 L C -0.150 176.761 176.870 0.068 0.000 1.036 172 L CA -0.162 54.671 54.840 -0.011 0.000 0.807 172 L CB 1.248 43.273 42.059 -0.056 0.000 1.231 172 L HN 0.697 nan 8.230 nan 0.000 0.438 173 H N -1.541 117.523 119.070 -0.010 0.000 3.014 173 H HA 0.546 5.102 4.556 -0.000 0.000 0.337 173 H C -1.143 174.184 175.328 -0.002 0.000 1.320 173 H CA -0.856 55.190 56.048 -0.003 0.000 1.128 173 H CB 1.086 30.846 29.762 -0.003 0.000 1.862 173 H HN 0.478 nan 8.280 nan 0.000 0.536 174 D N -0.570 119.908 120.400 0.130 0.000 2.384 174 D HA -0.027 4.613 4.640 -0.000 0.000 0.257 174 D C 0.824 177.230 176.300 0.176 0.000 1.226 174 D CA 0.053 54.100 54.000 0.079 0.000 1.129 174 D CB 0.749 41.579 40.800 0.050 0.000 1.197 174 D HN 0.750 nan 8.370 nan 0.000 0.571 175 N N 0.124 118.884 118.700 0.099 0.000 2.571 175 N HA -0.103 4.636 4.740 -0.000 0.000 0.189 175 N C -0.426 175.125 175.510 0.068 0.000 1.154 175 N CA 0.390 53.491 53.050 0.084 0.000 0.907 175 N CB -0.019 38.495 38.487 0.045 0.000 0.977 175 N HN 0.072 nan 8.380 nan 0.000 0.449 176 D N -0.162 120.281 120.400 0.071 0.000 2.441 176 D HA 0.196 4.836 4.640 -0.000 0.000 0.231 176 D C 0.031 176.309 176.300 -0.036 0.000 1.073 176 D CA -0.663 53.347 54.000 0.017 0.000 0.850 176 D CB 1.031 41.838 40.800 0.013 0.000 1.062 176 D HN 0.179 nan 8.370 nan 0.000 0.524 177 S N 3.112 118.719 115.700 -0.154 0.000 2.577 177 S HA 0.129 4.599 4.470 -0.000 0.000 0.219 177 S C 1.498 175.935 174.600 -0.271 0.000 0.962 177 S CA -0.370 57.563 58.200 -0.445 0.000 0.921 177 S CB 0.160 63.030 63.200 -0.550 0.000 0.789 177 S HN 0.376 nan 8.310 nan 0.000 0.497 178 R N 0.457 120.873 120.500 -0.140 0.000 2.070 178 R HA 0.032 4.372 4.340 -0.000 0.000 0.232 178 R C 2.159 178.407 176.300 -0.086 0.000 1.138 178 R CA 1.533 57.576 56.100 -0.094 0.000 0.936 178 R CB -0.694 29.571 30.300 -0.058 0.000 0.839 178 R HN 0.374 nan 8.270 nan 0.000 0.429 179 L N 0.892 122.072 121.223 -0.072 0.000 2.046 179 L HA -0.072 4.268 4.340 -0.000 0.000 0.208 179 L C 2.232 179.069 176.870 -0.056 0.000 1.077 179 L CA 1.918 56.726 54.840 -0.054 0.000 0.747 179 L CB -0.808 41.227 42.059 -0.041 0.000 0.896 179 L HN 0.188 nan 8.230 nan 0.000 0.432 180 A N -0.671 122.101 122.820 -0.079 0.000 1.883 180 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 180 A C 2.018 179.561 177.584 -0.068 0.000 1.186 180 A CA 1.983 53.985 52.037 -0.058 0.000 0.624 180 A CB -0.936 18.007 19.000 -0.094 0.000 0.822 180 A HN 0.523 nan 8.150 nan 0.000 0.444 181 D N 0.043 120.367 120.400 -0.126 0.000 2.104 181 D HA -0.103 4.537 4.640 -0.000 0.000 0.194 181 D C 2.253 178.525 176.300 -0.047 0.000 0.994 181 D CA 1.688 55.637 54.000 -0.085 0.000 0.830 181 D CB -0.538 40.203 40.800 -0.098 0.000 0.959 181 D HN 0.433 nan 8.370 nan 0.000 0.452 182 A N 0.525 123.317 122.820 -0.047 0.000 1.902 182 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 182 A C 2.294 179.863 177.584 -0.025 0.000 1.181 182 A CA 1.529 53.546 52.037 -0.034 0.000 0.623 182 A CB -0.547 18.431 19.000 -0.036 0.000 0.818 182 A HN 0.169 nan 8.150 nan 0.000 0.443 183 M N -0.949 118.639 119.600 -0.020 0.000 2.175 183 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 183 M C 2.076 178.382 176.300 0.011 0.000 1.063 183 M CA 1.150 56.446 55.300 -0.008 0.000 1.119 183 M CB -0.373 32.231 32.600 0.006 0.000 1.377 183 M HN 0.356 nan 8.290 nan 0.000 0.415 184 L N -0.367 120.865 121.223 0.015 0.000 2.093 184 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 184 L C 2.769 179.651 176.870 0.020 0.000 1.085 184 L CA 1.020 55.877 54.840 0.029 0.000 0.755 184 L CB -0.706 41.370 42.059 0.029 0.000 0.904 184 L HN 0.273 nan 8.230 nan 0.000 0.435 185 A N 0.037 122.860 122.820 0.004 0.000 1.930 185 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 185 A C 2.356 179.941 177.584 0.002 0.000 1.175 185 A CA 1.494 53.532 52.037 0.002 0.000 0.627 185 A CB -1.123 17.872 19.000 -0.008 0.000 0.815 185 A HN 0.421 nan 8.150 nan 0.000 0.443 186 G N -0.932 107.864 108.800 -0.006 0.000 2.471 186 G HA2 0.141 4.101 3.960 -0.000 0.000 0.219 186 G HA3 0.141 4.101 3.960 -0.000 0.000 0.219 186 G C 1.322 176.220 174.900 -0.003 0.000 1.125 186 G CA 1.014 46.103 45.100 -0.017 0.000 0.775 186 G HN 0.785 nan 8.290 nan 0.000 0.548 187 A N -0.161 122.676 122.820 0.028 0.000 2.275 187 A HA 0.270 4.590 4.320 -0.000 0.000 0.212 187 A C 1.188 178.822 177.584 0.082 0.000 1.201 187 A CA -0.054 52.034 52.037 0.084 0.000 0.843 187 A CB -0.043 19.035 19.000 0.130 0.000 0.873 187 A HN 0.266 nan 8.150 nan 0.000 0.492 188 E N 0.573 120.802 120.200 0.048 0.000 2.417 188 E HA 0.233 4.583 4.350 -0.000 0.000 0.261 188 E C 1.055 177.683 176.600 0.047 0.000 1.000 188 E CA 1.060 57.485 56.400 0.041 0.000 0.919 188 E CB 0.050 29.766 29.700 0.025 0.000 0.955 188 E HN 0.823 nan 8.360 nan 0.000 0.455 189 G N 2.895 111.724 108.800 0.050 0.000 2.175 189 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.244 189 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.244 189 G C 0.406 175.349 174.900 0.072 0.000 0.982 189 G CA 0.275 45.404 45.100 0.049 0.000 0.641 189 G HN 0.896 nan 8.290 nan 0.000 0.527 190 A N 0.539 123.424 122.820 0.108 0.000 2.386 190 A HA 0.703 5.023 4.320 -0.000 0.000 0.248 190 A C 1.829 179.465 177.584 0.086 0.000 1.082 190 A CA 1.224 53.363 52.037 0.169 0.000 0.789 190 A CB 0.404 19.599 19.000 0.326 0.000 1.025 190 A HN 1.643 nan 8.150 nan 0.000 0.490 191 S N 1.325 117.059 115.700 0.057 0.000 2.447 191 S HA 0.014 4.484 4.470 -0.000 0.000 0.233 191 S C 0.613 175.174 174.600 -0.065 0.000 1.006 191 S CA 0.434 58.630 58.200 -0.008 0.000 0.957 191 S CB -0.706 62.483 63.200 -0.018 0.000 0.773 191 S HN 0.504 nan 8.310 nan 0.000 0.507 192 L N 2.070 123.208 121.223 -0.141 0.000 2.395 192 L HA 0.291 4.631 4.340 -0.000 0.000 0.269 192 L C 0.068 176.899 176.870 -0.065 0.000 1.133 192 L CA -0.470 54.264 54.840 -0.176 0.000 0.812 192 L CB 0.692 42.513 42.059 -0.397 0.000 1.125 192 L HN 0.031 nan 8.230 nan 0.000 0.452 193 T N 2.520 117.045 114.554 -0.048 0.000 2.738 193 T HA 0.299 4.649 4.350 -0.000 0.000 0.293 193 T C -0.102 174.598 174.700 0.001 0.000 0.913 193 T CA -0.273 61.818 62.100 -0.015 0.000 1.103 193 T CB 0.295 69.151 68.868 -0.019 0.000 0.880 193 T HN 0.206 nan 8.240 nan 0.000 0.526 194 V N 6.056 125.985 119.914 0.026 0.000 2.444 194 V HA 0.597 4.717 4.120 -0.000 0.000 0.294 194 V C 0.055 176.169 176.094 0.034 0.000 1.022 194 V CA -0.914 61.418 62.300 0.053 0.000 0.850 194 V CB 1.496 33.383 31.823 0.108 0.000 0.992 194 V HN 0.707 nan 8.190 nan 0.000 0.426 195 R N 2.885 123.395 120.500 0.017 0.000 2.771 195 R HA 0.523 4.863 4.340 -0.000 0.000 0.274 195 R C -0.691 175.605 176.300 -0.007 0.000 0.987 195 R CA -0.992 55.104 56.100 -0.006 0.000 0.908 195 R CB 2.866 33.140 30.300 -0.043 0.000 1.213 195 R HN 0.679 nan 8.270 nan 0.000 0.468 196 R N 1.527 122.030 120.500 0.004 0.000 2.340 196 R HA 0.075 4.415 4.340 -0.000 0.000 0.300 196 R C -0.463 175.810 176.300 -0.045 0.000 1.069 196 R CA 0.208 56.322 56.100 0.024 0.000 0.984 196 R CB 0.121 30.464 30.300 0.072 0.000 1.003 196 R HN 0.729 nan 8.270 nan 0.000 0.459 197 N N 2.630 121.280 118.700 -0.083 0.000 2.686 197 N HA -0.256 4.484 4.740 -0.000 0.000 0.261 197 N C -1.622 173.794 175.510 -0.156 0.000 1.001 197 N CA 1.220 54.183 53.050 -0.144 0.000 0.764 197 N CB -0.419 37.951 38.487 -0.196 0.000 0.898 197 N HN 0.575 nan 8.380 nan 0.000 0.544 198 D N -1.224 119.057 120.400 -0.199 0.000 2.891 198 D HA 0.179 4.819 4.640 -0.000 0.000 0.224 198 D C -2.245 173.780 176.300 -0.458 0.000 1.321 198 D CA -1.663 52.160 54.000 -0.295 0.000 0.929 198 D CB 1.672 42.348 40.800 -0.207 0.000 1.551 198 D HN -0.117 nan 8.370 nan 0.000 0.574 199 P HA 0.100 nan 4.420 nan 0.000 0.245 199 P C -0.533 176.194 177.300 -0.955 0.000 1.206 199 P CA 0.336 62.876 63.100 -0.934 0.000 0.781 199 P CB 0.371 31.235 31.700 -1.393 0.000 0.994 200 Y N -0.831 119.266 120.300 -0.338 0.000 2.581 200 Y HA 0.694 5.244 4.550 -0.000 0.000 0.345 200 Y C 0.845 176.622 175.900 -0.204 0.000 1.036 200 Y CA -0.803 57.151 58.100 -0.244 0.000 1.042 200 Y CB 1.620 39.938 38.460 -0.237 0.000 1.289 200 Y HN -0.166 nan 8.280 nan 0.000 0.471 201 G N -0.050 108.759 108.800 0.015 0.000 2.866 201 G HA2 0.451 4.411 3.960 -0.000 0.000 0.289 201 G HA3 0.451 4.411 3.960 -0.000 0.000 0.289 201 G C -2.478 172.389 174.900 -0.055 0.000 1.396 201 G CA -1.653 43.404 45.100 -0.071 0.000 0.848 201 G HN 0.277 nan 8.290 nan 0.000 0.515 202 P HA -0.077 nan 4.420 nan 0.000 0.221 202 P C 1.036 178.320 177.300 -0.027 0.000 1.145 202 P CA 1.118 64.189 63.100 -0.048 0.000 0.795 202 P CB 0.310 31.977 31.700 -0.054 0.000 0.775 203 E N -0.020 120.163 120.200 -0.028 0.000 2.204 203 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 203 E C 1.055 177.654 176.600 -0.001 0.000 0.990 203 E CA 0.871 57.264 56.400 -0.011 0.000 0.821 203 E CB -0.340 29.354 29.700 -0.009 0.000 0.750 203 E HN 0.404 nan 8.360 nan 0.000 0.477 204 D N -0.725 119.675 120.400 -0.000 0.000 2.339 204 D HA 0.047 4.687 4.640 -0.000 0.000 0.217 204 D C 0.981 177.251 176.300 -0.050 0.000 1.050 204 D CA 0.654 54.649 54.000 -0.007 0.000 0.856 204 D CB 0.854 41.670 40.800 0.026 0.000 0.922 204 D HN 0.276 nan 8.370 nan 0.000 0.518 205 G N 1.610 110.389 108.800 -0.035 0.000 2.147 205 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.244 205 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.244 205 G C 1.059 175.941 174.900 -0.031 0.000 1.005 205 G CA 0.576 45.657 45.100 -0.033 0.000 0.713 205 G HN 0.415 nan 8.290 nan 0.000 0.515 206 V N -2.072 117.811 119.914 -0.052 0.000 3.647 206 V HA 0.444 4.564 4.120 -0.000 0.000 0.279 206 V C 1.663 177.744 176.094 -0.021 0.000 1.314 206 V CA 1.611 63.871 62.300 -0.067 0.000 1.125 206 V CB 0.068 31.791 31.823 -0.166 0.000 0.907 206 V HN 0.934 nan 8.190 nan 0.000 0.434 207 T N -3.998 110.568 114.554 0.021 0.000 3.223 207 T HA 0.179 4.529 4.350 -0.000 0.000 0.259 207 T C 1.278 176.044 174.700 0.110 0.000 1.015 207 T CA 0.429 62.555 62.100 0.044 0.000 0.908 207 T CB -0.525 68.353 68.868 0.016 0.000 1.054 207 T HN 0.536 nan 8.240 nan 0.000 0.567 208 H N 2.574 121.672 119.070 0.047 0.000 2.289 208 H HA -0.089 4.467 4.556 -0.000 0.000 0.296 208 H C 2.050 177.422 175.328 0.073 0.000 1.091 208 H CA 2.547 58.632 56.048 0.061 0.000 1.274 208 H CB -0.709 29.116 29.762 0.105 0.000 1.364 208 H HN 0.336 nan 8.280 nan 0.000 0.490 209 T N 1.292 115.903 114.554 0.096 0.000 2.720 209 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 209 T C 2.337 177.099 174.700 0.102 0.000 1.037 209 T CA 1.549 63.741 62.100 0.153 0.000 1.144 209 T CB -0.368 68.735 68.868 0.391 0.000 0.864 209 T HN 0.240 nan 8.240 nan 0.000 0.444 210 L N 0.304 121.578 121.223 0.085 0.000 2.046 210 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 210 L C 2.882 179.752 176.870 -0.000 0.000 1.077 210 L CA 1.456 56.333 54.840 0.061 0.000 0.747 210 L CB -0.575 41.520 42.059 0.060 0.000 0.896 210 L HN 0.168 nan 8.230 nan 0.000 0.432 211 R N 0.062 120.542 120.500 -0.033 0.000 2.105 211 R HA -0.127 4.213 4.340 -0.000 0.000 0.239 211 R C 2.278 178.482 176.300 -0.160 0.000 1.135 211 R CA 1.153 57.216 56.100 -0.060 0.000 0.967 211 R CB -0.324 29.970 30.300 -0.010 0.000 0.861 211 R HN 0.364 nan 8.270 nan 0.000 0.442 212 L N -0.813 120.208 121.223 -0.336 0.000 2.109 212 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 212 L C 1.968 178.527 176.870 -0.518 0.000 1.086 212 L CA 1.091 55.596 54.840 -0.558 0.000 0.760 212 L CB -0.264 41.186 42.059 -1.014 0.000 0.910 212 L HN 0.332 nan 8.230 nan 0.000 0.437 213 H N -1.880 117.147 119.070 -0.071 0.000 2.800 213 H HA 0.288 4.844 4.556 -0.000 0.000 0.257 213 H C 2.015 177.324 175.328 -0.031 0.000 0.967 213 H CA 0.825 56.845 56.048 -0.046 0.000 1.192 213 H CB 0.546 30.289 29.762 -0.032 0.000 1.441 213 H HN 0.204 nan 8.280 nan 0.000 0.461 214 A N 1.362 124.233 122.820 0.086 0.000 1.887 214 A HA 0.097 4.417 4.320 -0.000 0.000 0.210 214 A C 2.365 179.961 177.584 0.021 0.000 1.221 214 A CA 0.249 52.315 52.037 0.048 0.000 0.635 214 A CB -0.635 18.393 19.000 0.047 0.000 0.881 214 A HN 0.132 nan 8.150 nan 0.000 0.456 215 L N -0.107 121.122 121.223 0.010 0.000 2.046 215 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 215 L C -0.538 176.330 176.870 -0.003 0.000 1.077 215 L CA 1.327 56.169 54.840 0.004 0.000 0.747 215 L CB -1.699 40.362 42.059 0.003 0.000 0.896 215 L HN 0.269 nan 8.230 nan 0.000 0.432 216 P HA -0.101 nan 4.420 nan 0.000 0.226 216 P C 0.548 177.844 177.300 -0.007 0.000 1.153 216 P CA 1.221 64.312 63.100 -0.015 0.000 0.777 216 P CB 0.058 31.740 31.700 -0.031 0.000 0.794 217 D N -2.112 118.288 120.400 -0.000 0.000 2.431 217 D HA 0.193 4.832 4.640 -0.000 0.000 0.213 217 D C 1.244 177.544 176.300 0.001 0.000 1.130 217 D CA 0.311 54.312 54.000 0.001 0.000 0.834 217 D CB 0.092 40.895 40.800 0.006 0.000 0.985 217 D HN 0.043 nan 8.370 nan 0.000 0.504 218 G N 1.460 110.261 108.800 0.001 0.000 2.179 218 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 218 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 218 G C 0.280 175.179 174.900 -0.002 0.000 1.010 218 G CA 0.070 45.170 45.100 -0.001 0.000 0.736 218 G HN 0.321 nan 8.290 nan 0.000 0.513 219 L N 0.071 121.295 121.223 0.001 0.000 2.371 219 L HA 0.464 4.804 4.340 -0.000 0.000 0.272 219 L C 1.475 178.342 176.870 -0.004 0.000 1.124 219 L CA -0.994 53.845 54.840 -0.002 0.000 0.816 219 L CB 0.830 42.891 42.059 0.003 0.000 1.129 219 L HN 0.045 nan 8.230 nan 0.000 0.448 220 L N 4.183 125.399 121.223 -0.013 0.000 2.514 220 L HA 0.085 4.425 4.340 -0.000 0.000 0.280 220 L C 0.186 177.047 176.870 -0.015 0.000 1.223 220 L CA 0.378 55.207 54.840 -0.018 0.000 0.864 220 L CB -0.041 42.002 42.059 -0.028 0.000 1.118 220 L HN 0.822 nan 8.230 nan 0.000 0.494 221 N N 1.963 120.658 118.700 -0.009 0.000 2.859 221 N HA 0.594 5.334 4.740 -0.000 0.000 0.250 221 N C -1.753 173.768 175.510 0.018 0.000 1.341 221 N CA -0.610 52.443 53.050 0.005 0.000 0.881 221 N CB 2.496 40.998 38.487 0.026 0.000 1.516 221 N HN 0.389 nan 8.380 nan 0.000 0.503 222 V N 0.178 120.108 119.914 0.027 0.000 3.225 222 V HA 0.596 4.716 4.120 -0.000 0.000 0.293 222 V C -1.555 174.573 176.094 0.057 0.000 1.405 222 V CA -0.847 61.482 62.300 0.049 0.000 1.038 222 V CB 2.432 34.275 31.823 0.033 0.000 1.123 222 V HN 0.873 nan 8.190 nan 0.000 0.447 223 M N 5.703 125.341 119.600 0.063 0.000 2.243 223 M HA 0.665 5.145 4.480 -0.000 0.000 0.324 223 M C -1.799 174.542 176.300 0.068 0.000 1.031 223 M CA -0.425 54.911 55.300 0.061 0.000 0.949 223 M CB 1.377 33.976 32.600 -0.000 0.000 1.615 223 M HN 0.615 nan 8.290 nan 0.000 0.430 224 I N 4.444 125.081 120.570 0.112 0.000 2.339 224 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 224 I C -0.281 175.940 176.117 0.174 0.000 0.994 224 I CA -0.610 60.766 61.300 0.127 0.000 1.191 224 I CB 1.487 39.563 38.000 0.127 0.000 1.343 224 I HN 0.602 nan 8.210 nan 0.000 0.458 225 E N 7.211 127.517 120.200 0.176 0.000 2.151 225 E HA 0.564 4.914 4.350 -0.000 0.000 0.275 225 E C -0.859 175.969 176.600 0.380 0.000 0.936 225 E CA -0.581 55.997 56.400 0.297 0.000 0.777 225 E CB 2.718 32.525 29.700 0.179 0.000 1.108 225 E HN 0.448 nan 8.360 nan 0.000 0.401 226 I N 2.263 123.005 120.570 0.286 0.000 2.436 226 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 226 I C 0.515 176.342 176.117 -0.482 0.000 1.010 226 I CA -0.801 60.512 61.300 0.022 0.000 1.098 226 I CB 1.934 39.923 38.000 -0.018 0.000 1.266 226 I HN 0.121 nan 8.210 nan 0.000 0.434 227 R N 3.880 123.836 120.500 -0.908 0.000 2.522 227 R HA -0.002 4.338 4.340 -0.000 0.000 0.284 227 R C 1.167 177.082 176.300 -0.641 0.000 1.032 227 R CA -0.012 55.242 56.100 -1.409 0.000 1.049 227 R CB 0.532 30.250 30.300 -0.970 0.000 0.956 227 R HN 0.775 nan 8.270 nan 0.000 0.422 228 N N 3.248 121.626 118.700 -0.536 0.000 2.396 228 N HA -0.208 4.532 4.740 -0.000 0.000 0.180 228 N C 0.793 176.180 175.510 -0.206 0.000 1.028 228 N CA 1.458 54.323 53.050 -0.309 0.000 0.893 228 N CB -0.060 38.273 38.487 -0.257 0.000 0.967 228 N HN 0.703 nan 8.380 nan 0.000 0.440 229 D N 0.859 121.149 120.400 -0.183 0.000 2.263 229 D HA -0.173 4.467 4.640 -0.000 0.000 0.208 229 D C 1.517 177.759 176.300 -0.096 0.000 0.971 229 D CA 0.619 54.558 54.000 -0.101 0.000 0.867 229 D CB -0.326 40.441 40.800 -0.053 0.000 0.929 229 D HN 0.400 nan 8.370 nan 0.000 0.492 230 L N 0.446 121.589 121.223 -0.134 0.000 2.492 230 L HA 0.133 4.473 4.340 -0.000 0.000 0.223 230 L C 1.594 178.409 176.870 -0.092 0.000 1.132 230 L CA 0.356 55.129 54.840 -0.111 0.000 0.850 230 L CB -0.182 41.795 42.059 -0.137 0.000 0.966 230 L HN 0.129 nan 8.230 nan 0.000 0.454 231 I N -4.730 115.779 120.570 -0.102 0.000 3.083 231 I HA 0.419 4.589 4.170 -0.000 0.000 0.336 231 I C 1.075 177.148 176.117 -0.073 0.000 1.497 231 I CA -0.251 61.000 61.300 -0.081 0.000 0.936 231 I CB 0.392 38.337 38.000 -0.090 0.000 1.671 231 I HN -0.128 nan 8.210 nan 0.000 0.535 232 A N 1.810 124.598 122.820 -0.054 0.000 2.132 232 A HA 0.224 4.544 4.320 -0.000 0.000 0.213 232 A C 0.697 178.277 177.584 -0.007 0.000 1.154 232 A CA 0.887 52.905 52.037 -0.032 0.000 0.753 232 A CB -0.347 18.639 19.000 -0.022 0.000 0.826 232 A HN 0.768 nan 8.150 nan 0.000 0.469 233 N N -2.521 116.174 118.700 -0.010 0.000 2.831 233 N HA 0.398 5.138 4.740 -0.000 0.000 0.276 233 N C -0.059 175.449 175.510 -0.004 0.000 1.416 233 N CA -0.497 52.554 53.050 0.001 0.000 0.799 233 N CB 0.364 38.853 38.487 0.003 0.000 1.554 233 N HN -0.135 nan 8.380 nan 0.000 0.541 234 E N -0.583 119.617 120.200 0.000 0.000 2.077 234 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 234 E C 1.757 178.353 176.600 -0.006 0.000 0.989 234 E CA 2.017 58.415 56.400 -0.003 0.000 0.800 234 E CB -0.645 29.054 29.700 -0.001 0.000 0.746 234 E HN 0.730 nan 8.360 nan 0.000 0.452 235 G N 0.491 109.288 108.800 -0.005 0.000 2.402 235 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 235 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 235 G C 1.278 176.174 174.900 -0.007 0.000 1.162 235 G CA 0.763 45.860 45.100 -0.006 0.000 0.777 235 G HN 0.232 nan 8.290 nan 0.000 0.539 236 E N 0.187 120.380 120.200 -0.012 0.000 2.077 236 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 236 E C 2.668 179.258 176.600 -0.016 0.000 0.989 236 E CA 1.037 57.425 56.400 -0.018 0.000 0.800 236 E CB -0.121 29.562 29.700 -0.028 0.000 0.746 236 E HN 0.523 nan 8.360 nan 0.000 0.452 237 Q N 0.416 120.206 119.800 -0.016 0.000 2.061 237 Q HA -0.175 4.165 4.340 -0.000 0.000 0.204 237 Q C 2.272 178.272 176.000 -0.000 0.000 0.984 237 Q CA 1.582 57.377 55.803 -0.013 0.000 0.846 237 Q CB -0.236 28.492 28.738 -0.018 0.000 0.902 237 Q HN 0.263 nan 8.270 nan 0.000 0.421 238 A N 1.063 123.881 122.820 -0.003 0.000 1.902 238 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 238 A C 2.292 179.886 177.584 0.016 0.000 1.181 238 A CA 1.701 53.737 52.037 -0.001 0.000 0.623 238 A CB -0.970 18.025 19.000 -0.009 0.000 0.818 238 A HN 0.414 nan 8.150 nan 0.000 0.443 239 A N 0.054 122.886 122.820 0.019 0.000 1.851 239 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 239 A C 2.040 179.670 177.584 0.077 0.000 1.195 239 A CA 1.716 53.776 52.037 0.037 0.000 0.622 239 A CB -0.572 18.438 19.000 0.016 0.000 0.831 239 A HN 0.396 nan 8.150 nan 0.000 0.444 240 I N 0.010 120.613 120.570 0.056 0.000 2.286 240 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 240 I C 2.926 179.139 176.117 0.160 0.000 1.115 240 I CA 1.443 62.799 61.300 0.093 0.000 1.392 240 I CB -1.531 36.485 38.000 0.027 0.000 1.065 240 I HN 0.387 nan 8.210 nan 0.000 0.418 241 A N 0.819 123.701 122.820 0.102 0.000 1.933 241 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 241 A C 2.502 180.157 177.584 0.119 0.000 1.175 241 A CA 1.853 53.953 52.037 0.104 0.000 0.628 241 A CB -1.246 17.780 19.000 0.044 0.000 0.814 241 A HN 0.428 nan 8.150 nan 0.000 0.444 242 G N -1.347 107.512 108.800 0.098 0.000 2.402 242 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 242 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 242 G C 1.448 176.433 174.900 0.142 0.000 1.162 242 G CA 1.045 46.202 45.100 0.095 0.000 0.777 242 G HN 0.492 nan 8.290 nan 0.000 0.539 243 F N 1.226 121.205 119.950 0.047 0.000 2.091 243 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 243 F C 2.369 178.210 175.800 0.069 0.000 1.103 243 F CA 1.454 59.482 58.000 0.046 0.000 1.228 243 F CB -0.153 38.867 39.000 0.035 0.000 0.984 243 F HN 0.053 nan 8.300 nan 0.000 0.477 244 L N -0.908 120.419 121.223 0.173 0.000 2.156 244 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 244 L C 2.450 179.404 176.870 0.140 0.000 1.095 244 L CA 1.340 56.256 54.840 0.127 0.000 0.770 244 L CB -0.920 41.288 42.059 0.249 0.000 0.914 244 L HN 0.233 nan 8.230 nan 0.000 0.439 245 H N 0.327 119.432 119.070 0.057 0.000 2.353 245 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 245 H C 2.166 177.433 175.328 -0.102 0.000 1.090 245 H CA 1.688 57.688 56.048 -0.081 0.000 1.327 245 H CB 0.237 29.796 29.762 -0.338 0.000 1.383 245 H HN 0.184 nan 8.280 nan 0.000 0.508 246 E N 0.053 120.131 120.200 -0.202 0.000 2.031 246 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 246 E C 2.370 178.814 176.600 -0.259 0.000 0.994 246 E CA 1.141 57.388 56.400 -0.255 0.000 0.800 246 E CB -0.526 29.052 29.700 -0.204 0.000 0.752 246 E HN 0.387 nan 8.360 nan 0.000 0.447 247 L N 0.767 121.794 121.223 -0.326 0.000 1.989 247 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 247 L C 2.536 179.335 176.870 -0.118 0.000 1.071 247 L CA 1.829 56.504 54.840 -0.276 0.000 0.749 247 L CB -0.441 41.379 42.059 -0.399 0.000 0.890 247 L HN 0.120 nan 8.230 nan 0.000 0.431 248 M N -1.588 117.993 119.600 -0.031 0.000 2.200 248 M HA -0.017 4.463 4.480 -0.000 0.000 0.265 248 M C 1.991 178.325 176.300 0.057 0.000 1.066 248 M CA 1.625 56.942 55.300 0.029 0.000 1.127 248 M CB -0.446 32.182 32.600 0.047 0.000 1.379 248 M HN 0.347 nan 8.290 nan 0.000 0.420 249 G N 0.688 109.532 108.800 0.073 0.000 2.446 249 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 249 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 249 G C 1.546 176.421 174.900 -0.042 0.000 1.168 249 G CA 0.892 45.995 45.100 0.005 0.000 0.771 249 G HN 0.433 nan 8.290 nan 0.000 0.551 250 K N 0.565 120.915 120.400 -0.083 0.000 2.097 250 K HA 0.026 4.346 4.320 -0.000 0.000 0.206 250 K C 2.968 179.543 176.600 -0.043 0.000 1.049 250 K CA 0.930 57.178 56.287 -0.065 0.000 0.933 250 K CB -0.232 32.220 32.500 -0.080 0.000 0.717 250 K HN 0.275 nan 8.250 nan 0.000 0.442 251 A N 1.582 124.377 122.820 -0.042 0.000 1.883 251 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 251 A C 2.144 179.713 177.584 -0.026 0.000 1.186 251 A CA 1.330 53.346 52.037 -0.034 0.000 0.624 251 A CB -0.665 18.314 19.000 -0.035 0.000 0.822 251 A HN 0.163 nan 8.150 nan 0.000 0.444 252 L N -0.493 120.719 121.223 -0.018 0.000 2.093 252 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 252 L C 2.829 179.695 176.870 -0.007 0.000 1.085 252 L CA 1.359 56.191 54.840 -0.012 0.000 0.755 252 L CB -0.348 41.712 42.059 0.001 0.000 0.904 252 L HN 0.323 nan 8.230 nan 0.000 0.435 253 S N -0.730 114.966 115.700 -0.007 0.000 2.383 253 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 253 S C 2.185 176.778 174.600 -0.012 0.000 1.026 253 S CA 1.452 59.647 58.200 -0.008 0.000 0.981 253 S CB -0.101 63.092 63.200 -0.012 0.000 0.818 253 S HN 0.367 nan 8.310 nan 0.000 0.472 254 S N 1.555 117.244 115.700 -0.017 0.000 2.382 254 S HA 0.043 4.513 4.470 -0.000 0.000 0.228 254 S C 1.735 176.325 174.600 -0.017 0.000 1.027 254 S CA 0.898 59.088 58.200 -0.018 0.000 0.991 254 S CB -0.334 62.854 63.200 -0.021 0.000 0.823 254 S HN 0.428 nan 8.310 nan 0.000 0.469 255 I N 1.891 122.451 120.570 -0.018 0.000 2.439 255 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 255 I C 2.606 178.714 176.117 -0.014 0.000 1.139 255 I CA 1.091 62.380 61.300 -0.019 0.000 1.438 255 I CB -0.353 37.633 38.000 -0.023 0.000 1.085 255 I HN 0.451 nan 8.210 nan 0.000 0.427 256 E N 1.204 121.397 120.200 -0.011 0.000 2.358 256 E HA -0.058 4.292 4.350 -0.000 0.000 0.195 256 E C 0.544 177.139 176.600 -0.007 0.000 1.010 256 E CA 0.112 56.508 56.400 -0.008 0.000 0.856 256 E CB -0.127 29.570 29.700 -0.004 0.000 0.795 256 E HN 0.523 nan 8.360 nan 0.000 0.504 257 E N 0.000 120.195 120.200 -0.009 0.000 2.725 257 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 257 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 257 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 257 E HN 0.000 nan 8.360 nan 0.000 0.440