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 1sh0_1_A DATA FIRST_RESID 6 DATA SEQUENCE GTYCGAPILG PGSAPKLSTK TKFWRSSTAP LPPGTYEPAY LGGKDPRVKG DATA SEQUENCE GPSLQQVMRD QLKPFTEPRG KPPKPSVLEA AKKTIINVLE QTIDPPDKWS DATA SEQUENCE FAQACASLDK TTSSGHPHHM RKNDCWNGES FTGKLADQAS KANLMFEEGK DATA SEQUENCE NMTPVYTGAL KDELVKTDKI YGKIKKRLLW GSDLATMIRC ARAFGGLMDE DATA SEQUENCE LKTHCVTLPI RVGMNMNEDG PIIFERHSRY RYHYDADYSR WDSTQQRAVL DATA SEQUENCE AAALEIMVKF SSEPHLAQVV AEDLLSPSVV DVGDFTISIN EGLPSGVPCT DATA SEQUENCE SQWNSIAHWL LTLCALSEVT NLSPDIIQAN SLFSFYGDDE IVSTDIKLDP DATA SEQUENCE EKLTAKLKEY GLKPTRPDKT EGPLVISEDL NGLTFLRRTV TRDPAGWFGK DATA SEQUENCE LEQSSILRQM YWTRGPNHED PSETMIPHSQ RPIQLMSLLG EAALHGPAFY DATA SEQUENCE SKISKLVIAE LKEGGMDFYV PRQEPMFRWM RFSDLSTWEG DRNLAPSFVN DATA SEQUENCE ED 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.951 3.960 -0.016 0.000 0.244 6 G C 0.000 174.829 174.900 -0.119 0.000 0.946 6 G CA 0.000 45.029 45.100 -0.119 0.000 0.502 7 T N -0.290 114.208 114.554 -0.094 0.000 2.888 7 T HA 0.680 5.021 4.350 -0.016 0.000 0.284 7 T C -1.671 173.023 174.700 -0.009 0.000 1.017 7 T CA -0.658 61.414 62.100 -0.048 0.000 1.022 7 T CB 1.794 70.644 68.868 -0.030 0.000 1.013 7 T HN 0.322 nan 8.240 nan 0.000 0.465 8 Y N 3.099 123.331 120.300 -0.115 0.000 2.315 8 Y HA 0.372 4.911 4.550 -0.018 0.000 0.324 8 Y C 0.360 176.249 175.900 -0.019 0.000 1.062 8 Y CA -0.766 57.291 58.100 -0.071 0.000 1.159 8 Y CB 0.437 38.850 38.460 -0.077 0.000 1.145 8 Y HN 0.969 nan 8.280 nan 0.000 0.442 9 C N 4.331 123.449 119.300 -0.303 0.000 4.268 9 C HA -0.142 4.308 4.460 -0.016 0.000 0.299 9 C C 1.639 176.605 174.990 -0.039 0.000 1.429 9 C CA 1.453 60.359 59.018 -0.187 0.000 2.018 9 C CB -2.164 25.473 27.740 -0.173 0.000 1.277 9 C HN 1.838 nan 8.230 nan 0.000 0.767 10 G N -1.587 107.196 108.800 -0.027 0.000 2.179 10 G HA2 0.175 4.126 3.960 -0.016 0.000 0.260 10 G HA3 0.175 4.126 3.960 -0.016 0.000 0.260 10 G C -0.063 174.856 174.900 0.031 0.000 0.977 10 G CA 0.577 45.679 45.100 0.003 0.000 0.641 10 G HN 2.348 nan 8.290 nan 0.000 0.533 11 A N 0.225 123.078 122.820 0.055 0.000 2.337 11 A HA 0.861 5.172 4.320 -0.016 0.000 0.329 11 A C -2.446 175.167 177.584 0.048 0.000 1.146 11 A CA -1.655 50.423 52.037 0.069 0.000 0.800 11 A CB 1.557 20.619 19.000 0.104 0.000 1.220 11 A HN 0.065 nan 8.150 nan 0.000 0.472 12 P HA 0.207 nan 4.420 nan 0.000 0.268 12 P C -0.638 176.650 177.300 -0.020 0.000 1.204 12 P CA 0.301 63.399 63.100 -0.002 0.000 0.768 12 P CB 0.331 32.033 31.700 0.004 0.000 0.842 13 I N 3.515 124.039 120.570 -0.077 0.000 2.395 13 I HA 0.086 4.247 4.170 -0.016 0.000 0.289 13 I C 1.408 177.487 176.117 -0.063 0.000 1.023 13 I CA -0.033 61.191 61.300 -0.126 0.000 1.350 13 I CB 0.635 38.436 38.000 -0.331 0.000 1.409 13 I HN 0.294 nan 8.210 nan 0.000 0.507 14 L N 5.440 126.648 121.223 -0.025 0.000 2.575 14 L HA 0.480 4.810 4.340 -0.016 0.000 0.228 14 L C 0.954 177.831 176.870 0.012 0.000 1.075 14 L CA -0.002 54.836 54.840 -0.004 0.000 0.867 14 L CB -0.037 42.024 42.059 0.003 0.000 1.097 14 L HN 0.841 nan 8.230 nan 0.000 0.485 15 G N -0.720 108.104 108.800 0.040 0.000 2.323 15 G HA2 0.251 4.202 3.960 -0.016 0.000 0.291 15 G HA3 0.251 4.202 3.960 -0.016 0.000 0.291 15 G C -3.180 171.812 174.900 0.153 0.000 1.278 15 G CA -0.675 44.471 45.100 0.077 0.000 0.860 15 G HN -0.325 nan 8.290 nan 0.000 0.504 16 P HA 0.470 nan 4.420 nan 0.000 0.276 16 P C 0.471 177.759 177.300 -0.020 0.000 1.252 16 P CA 0.104 63.227 63.100 0.038 0.000 0.802 16 P CB 0.951 32.649 31.700 -0.004 0.000 1.035 17 G N -0.306 108.430 108.800 -0.107 0.000 2.503 17 G HA2 0.350 4.301 3.960 -0.016 0.000 0.257 17 G HA3 0.350 4.301 3.960 -0.016 0.000 0.257 17 G C 0.311 175.175 174.900 -0.059 0.000 1.214 17 G CA -0.234 44.808 45.100 -0.097 0.000 0.839 17 G HN 0.406 nan 8.290 nan 0.000 0.559 18 S N -0.367 115.321 115.700 -0.020 0.000 2.684 18 S HA 0.396 4.856 4.470 -0.016 0.000 0.268 18 S C 1.110 175.702 174.600 -0.014 0.000 1.075 18 S CA 0.274 58.486 58.200 0.021 0.000 1.184 18 S CB 0.380 63.646 63.200 0.110 0.000 1.129 18 S HN 1.038 nan 8.310 nan 0.000 0.630 19 A N 3.536 126.304 122.820 -0.088 0.000 2.425 19 A HA 0.547 4.858 4.320 -0.016 0.000 0.242 19 A C -2.175 175.230 177.584 -0.299 0.000 1.077 19 A CA -0.908 50.926 52.037 -0.340 0.000 0.781 19 A CB -0.510 18.347 19.000 -0.239 0.000 1.020 19 A HN 0.184 nan 8.150 nan 0.000 0.494 20 P HA 0.048 nan 4.420 nan 0.000 0.269 20 P C -0.283 176.927 177.300 -0.150 0.000 1.211 20 P CA -0.189 62.788 63.100 -0.206 0.000 0.781 20 P CB 0.332 31.923 31.700 -0.182 0.000 0.877 21 K N 1.301 121.637 120.400 -0.105 0.000 2.485 21 K HA 0.023 4.333 4.320 -0.016 0.000 0.277 21 K C 0.038 176.589 176.600 -0.081 0.000 0.990 21 K CA -0.482 55.752 56.287 -0.088 0.000 0.994 21 K CB 0.036 32.494 32.500 -0.070 0.000 0.906 21 K HN 0.218 nan 8.250 nan 0.000 0.488 22 L N 2.918 124.095 121.223 -0.077 0.000 2.514 22 L HA -0.033 4.298 4.340 -0.016 0.000 0.280 22 L C 0.704 177.535 176.870 -0.066 0.000 1.223 22 L CA 0.827 55.626 54.840 -0.068 0.000 0.864 22 L CB 0.625 42.647 42.059 -0.062 0.000 1.118 22 L HN 0.649 nan 8.230 nan 0.000 0.494 23 S N 1.109 116.775 115.700 -0.056 0.000 2.549 23 S HA 0.115 4.575 4.470 -0.016 0.000 0.286 23 S C 0.971 175.520 174.600 -0.084 0.000 1.314 23 S CA 0.116 58.282 58.200 -0.055 0.000 1.062 23 S CB 0.215 63.395 63.200 -0.034 0.000 0.865 23 S HN 0.778 nan 8.310 nan 0.000 0.498 24 T N 1.930 116.427 114.554 -0.095 0.000 3.176 24 T HA 0.382 4.723 4.350 -0.016 0.000 0.263 24 T C 0.157 174.769 174.700 -0.146 0.000 1.021 24 T CA -0.367 61.649 62.100 -0.140 0.000 0.905 24 T CB -0.090 68.697 68.868 -0.135 0.000 1.057 24 T HN 0.459 nan 8.240 nan 0.000 0.558 25 K N 0.704 121.039 120.400 -0.108 0.000 2.295 25 K HA 0.671 4.981 4.320 -0.016 0.000 0.239 25 K C -0.788 175.756 176.600 -0.093 0.000 0.991 25 K CA -0.726 55.496 56.287 -0.108 0.000 0.845 25 K CB 2.157 34.631 32.500 -0.043 0.000 1.197 25 K HN 0.104 nan 8.250 nan 0.000 0.441 26 T N -0.164 114.319 114.554 -0.117 0.000 2.916 26 T HA 0.222 4.562 4.350 -0.016 0.000 0.292 26 T C 0.130 174.875 174.700 0.076 0.000 1.055 26 T CA -0.730 61.356 62.100 -0.023 0.000 1.009 26 T CB 1.054 69.888 68.868 -0.055 0.000 1.118 26 T HN 0.697 nan 8.240 nan 0.000 0.497 27 K N 2.110 122.559 120.400 0.081 0.000 2.374 27 K HA 0.191 4.502 4.320 -0.016 0.000 0.196 27 K C -0.651 175.966 176.600 0.030 0.000 1.023 27 K CA -0.203 56.116 56.287 0.054 0.000 1.103 27 K CB 0.038 32.479 32.500 -0.097 0.000 0.848 27 K HN 0.382 nan 8.250 nan 0.000 0.528 28 F N 1.339 121.398 119.950 0.183 0.000 2.408 28 F HA 0.350 4.866 4.527 -0.017 0.000 0.344 28 F C -0.379 175.657 175.800 0.393 0.000 1.112 28 F CA -0.667 57.499 58.000 0.277 0.000 1.096 28 F CB 0.615 39.644 39.000 0.049 0.000 1.129 28 F HN -0.036 nan 8.300 nan 0.000 0.486 29 W N 2.714 124.379 121.300 0.608 0.000 2.844 29 W HA 0.581 5.233 4.660 -0.014 0.000 0.340 29 W C -0.349 176.455 176.519 0.475 0.000 1.093 29 W CA -1.107 56.531 57.345 0.489 0.000 1.212 29 W CB 0.800 30.335 29.460 0.125 0.000 1.422 29 W HN 0.121 nan 8.180 nan 0.000 0.515 30 R N 0.965 121.723 120.500 0.430 0.000 2.623 30 R HA 0.040 4.370 4.340 -0.016 0.000 0.271 30 R C 1.300 177.661 176.300 0.101 0.000 1.043 30 R CA 0.502 56.580 56.100 -0.036 0.000 1.083 30 R CB 0.726 30.945 30.300 -0.136 0.000 0.974 30 R HN 0.727 nan 8.270 nan 0.000 0.436 31 S N -0.289 115.415 115.700 0.008 0.000 2.478 31 S HA -0.002 4.459 4.470 -0.016 0.000 0.222 31 S C 0.800 175.399 174.600 -0.002 0.000 1.008 31 S CA 0.421 58.638 58.200 0.028 0.000 0.928 31 S CB 0.145 63.348 63.200 0.005 0.000 0.781 31 S HN 0.689 nan 8.310 nan 0.000 0.518 32 S N 0.227 115.920 115.700 -0.012 0.000 2.727 32 S HA 0.437 4.898 4.470 -0.016 0.000 0.278 32 S C 0.368 174.970 174.600 0.004 0.000 1.186 32 S CA 0.014 58.211 58.200 -0.004 0.000 0.836 32 S CB 0.612 63.800 63.200 -0.019 0.000 1.186 32 S HN 0.374 nan 8.310 nan 0.000 0.499 33 T N -1.278 113.282 114.554 0.010 0.000 3.129 33 T HA 0.502 4.842 4.350 -0.016 0.000 0.251 33 T C 0.869 175.578 174.700 0.015 0.000 1.117 33 T CA 0.298 62.406 62.100 0.013 0.000 1.034 33 T CB -0.797 68.081 68.868 0.017 0.000 0.968 33 T HN 1.265 nan 8.240 nan 0.000 0.526 34 A N 2.977 125.815 122.820 0.031 0.000 2.561 34 A HA 0.438 4.748 4.320 -0.016 0.000 0.234 34 A C -2.025 175.587 177.584 0.048 0.000 1.055 34 A CA -1.028 51.047 52.037 0.062 0.000 0.756 34 A CB -0.447 18.625 19.000 0.121 0.000 0.986 34 A HN 0.333 nan 8.150 nan 0.000 0.505 35 P HA 0.156 nan 4.420 nan 0.000 0.265 35 P C -0.541 176.671 177.300 -0.147 0.000 1.193 35 P CA -0.161 62.913 63.100 -0.043 0.000 0.765 35 P CB 0.316 31.997 31.700 -0.032 0.000 0.823 36 L N 6.970 128.072 121.223 -0.203 0.000 2.325 36 L HA 0.344 4.674 4.340 -0.016 0.000 0.284 36 L C -2.174 174.522 176.870 -0.290 0.000 1.089 36 L CA -1.935 52.683 54.840 -0.369 0.000 0.836 36 L CB -0.136 41.794 42.059 -0.215 0.000 1.184 36 L HN 0.274 nan 8.230 nan 0.000 0.444 37 P HA 0.158 nan 4.420 nan 0.000 0.267 37 P C -2.477 174.757 177.300 -0.110 0.000 1.205 37 P CA -0.823 62.156 63.100 -0.203 0.000 0.765 37 P CB -0.169 31.412 31.700 -0.199 0.000 0.828 38 P HA -0.042 nan 4.420 nan 0.000 0.263 38 P C 1.160 178.464 177.300 0.007 0.000 1.168 38 P CA 1.588 64.672 63.100 -0.027 0.000 0.759 38 P CB 0.096 31.781 31.700 -0.025 0.000 0.782 39 G N 1.512 110.335 108.800 0.039 0.000 2.268 39 G HA2 -0.248 3.703 3.960 -0.016 0.000 0.240 39 G HA3 -0.248 3.703 3.960 -0.016 0.000 0.240 39 G C 0.374 175.372 174.900 0.164 0.000 1.010 39 G CA 0.256 45.410 45.100 0.089 0.000 0.618 39 G HN 0.642 nan 8.290 nan 0.000 0.516 40 T N 2.451 117.085 114.554 0.133 0.000 2.934 40 T HA 0.359 4.699 4.350 -0.016 0.000 0.306 40 T C 0.373 175.289 174.700 0.362 0.000 1.042 40 T CA 0.055 62.279 62.100 0.207 0.000 1.145 40 T CB 0.513 69.452 68.868 0.119 0.000 0.982 40 T HN 0.196 nan 8.240 nan 0.000 0.544 41 Y N 2.435 122.805 120.300 0.117 0.000 2.578 41 Y HA 0.166 4.707 4.550 -0.015 0.000 0.339 41 Y C 1.298 177.176 175.900 -0.036 0.000 1.231 41 Y CA -0.483 57.628 58.100 0.018 0.000 1.461 41 Y CB 0.138 38.566 38.460 -0.053 0.000 1.323 41 Y HN 0.633 nan 8.280 nan 0.000 0.590 42 E N 3.470 123.615 120.200 -0.091 0.000 2.359 42 E HA 0.405 4.746 4.350 -0.016 0.000 0.266 42 E C -2.757 173.468 176.600 -0.624 0.000 0.920 42 E CA -2.493 53.667 56.400 -0.400 0.000 0.788 42 E CB 1.519 31.200 29.700 -0.031 0.000 1.279 42 E HN 0.253 nan 8.360 nan 0.000 0.438 43 P HA -0.022 nan 4.420 nan 0.000 0.266 43 P C -0.864 176.226 177.300 -0.351 0.000 1.195 43 P CA 0.204 62.938 63.100 -0.611 0.000 0.768 43 P CB 0.413 31.829 31.700 -0.474 0.000 0.838 44 A N 3.756 126.416 122.820 -0.266 0.000 2.547 44 A HA -0.006 4.304 4.320 -0.016 0.000 0.233 44 A C -0.111 177.411 177.584 -0.104 0.000 1.067 44 A CA -0.025 51.917 52.037 -0.158 0.000 0.763 44 A CB -0.673 18.265 19.000 -0.104 0.000 1.007 44 A HN 0.565 nan 8.150 nan 0.000 0.506 45 Y N 1.233 121.413 120.300 -0.199 0.000 2.969 45 Y HA 0.023 4.563 4.550 -0.016 0.000 0.339 45 Y C 0.741 176.557 175.900 -0.140 0.000 1.272 45 Y CA 0.775 58.766 58.100 -0.182 0.000 1.577 45 Y CB 0.195 38.555 38.460 -0.166 0.000 1.234 45 Y HN 0.470 nan 8.280 nan 0.000 0.590 46 L N 5.830 126.650 121.223 -0.673 0.000 2.640 46 L HA 0.343 4.674 4.340 -0.016 0.000 0.230 46 L C 1.250 177.695 176.870 -0.709 0.000 1.123 46 L CA 0.383 54.894 54.840 -0.549 0.000 0.900 46 L CB -0.703 41.138 42.059 -0.363 0.000 1.146 46 L HN 1.048 nan 8.230 nan 0.000 0.484 47 G N -0.142 107.798 108.800 -1.434 0.000 2.447 47 G HA2 -0.179 3.772 3.960 -0.016 0.000 0.220 47 G HA3 -0.179 3.772 3.960 -0.016 0.000 0.220 47 G C 0.554 175.172 174.900 -0.469 0.000 1.261 47 G CA -0.434 44.148 45.100 -0.864 0.000 1.000 47 G HN 0.073 nan 8.290 nan 0.000 0.515 48 G N -0.380 108.334 108.800 -0.142 0.000 2.527 48 G HA2 0.056 4.007 3.960 -0.016 0.000 0.219 48 G HA3 0.056 4.007 3.960 -0.016 0.000 0.219 48 G C 1.262 176.133 174.900 -0.048 0.000 1.117 48 G CA 1.678 46.762 45.100 -0.026 0.000 0.759 48 G HN 0.665 nan 8.290 nan 0.000 0.556 49 K N 0.017 120.352 120.400 -0.109 0.000 2.374 49 K HA 0.065 4.375 4.320 -0.016 0.000 0.202 49 K C -0.038 176.500 176.600 -0.103 0.000 1.040 49 K CA -0.449 55.787 56.287 -0.085 0.000 1.085 49 K CB 0.569 33.019 32.500 -0.083 0.000 0.873 49 K HN 0.086 nan 8.250 nan 0.000 0.539 50 D N 3.572 123.872 120.400 -0.167 0.000 2.570 50 D HA -0.057 4.574 4.640 -0.016 0.000 0.243 50 D C -1.444 174.827 176.300 -0.049 0.000 1.171 50 D CA -0.833 53.075 54.000 -0.154 0.000 0.879 50 D CB 1.151 41.818 40.800 -0.222 0.000 1.143 50 D HN 0.043 nan 8.370 nan 0.000 0.511 51 P HA -0.086 nan 4.420 nan 0.000 0.230 51 P C 0.817 178.144 177.300 0.044 0.000 1.158 51 P CA 0.692 63.794 63.100 0.003 0.000 0.769 51 P CB 0.292 31.992 31.700 0.001 0.000 0.807 52 R N -0.762 119.767 120.500 0.048 0.000 2.246 52 R HA 0.182 4.512 4.340 -0.016 0.000 0.199 52 R C 0.294 176.660 176.300 0.110 0.000 0.984 52 R CA 0.347 56.515 56.100 0.113 0.000 1.015 52 R CB 0.257 30.597 30.300 0.066 0.000 0.930 52 R HN 0.054 nan 8.270 nan 0.000 0.475 53 V N 1.569 121.533 119.914 0.082 0.000 2.577 53 V HA 0.203 4.314 4.120 -0.016 0.000 0.303 53 V C -0.668 175.476 176.094 0.083 0.000 1.042 53 V CA -1.079 61.273 62.300 0.086 0.000 0.872 53 V CB 2.141 34.026 31.823 0.103 0.000 0.998 53 V HN 0.047 nan 8.190 nan 0.000 0.423 54 K N 3.195 123.631 120.400 0.060 0.000 2.284 54 K HA 0.503 4.814 4.320 -0.016 0.000 0.287 54 K C 0.993 177.617 176.600 0.040 0.000 1.081 54 K CA 0.379 56.693 56.287 0.045 0.000 0.910 54 K CB 1.014 33.535 32.500 0.036 0.000 1.088 54 K HN 1.147 nan 8.250 nan 0.000 0.478 55 G N 2.726 111.553 108.800 0.045 0.000 2.246 55 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.273 55 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.273 55 G C 0.494 175.422 174.900 0.047 0.000 1.055 55 G CA -0.054 45.069 45.100 0.039 0.000 0.851 55 G HN 0.814 nan 8.290 nan 0.000 0.500 56 G N 0.033 108.887 108.800 0.089 0.000 2.611 56 G HA2 0.637 4.588 3.960 -0.016 0.000 0.273 56 G HA3 0.637 4.588 3.960 -0.016 0.000 0.273 56 G C -1.050 173.915 174.900 0.109 0.000 1.305 56 G CA -0.199 44.943 45.100 0.070 0.000 1.010 56 G HN 0.399 nan 8.290 nan 0.000 0.509 57 P HA 0.195 nan 4.420 nan 0.000 0.274 57 P C 0.292 177.692 177.300 0.166 0.000 1.237 57 P CA -0.342 62.801 63.100 0.072 0.000 0.793 57 P CB 0.990 32.689 31.700 -0.001 0.000 0.977 58 S N 1.077 116.831 115.700 0.092 0.000 2.576 58 S HA 0.065 4.525 4.470 -0.016 0.000 0.272 58 S C 1.527 176.183 174.600 0.093 0.000 1.352 58 S CA -0.497 57.744 58.200 0.069 0.000 1.021 58 S CB -0.130 63.088 63.200 0.030 0.000 0.887 58 S HN 0.373 nan 8.310 nan 0.000 0.542 59 L N 0.958 122.209 121.223 0.046 0.000 2.265 59 L HA -0.145 4.185 4.340 -0.016 0.000 0.215 59 L C 2.728 179.617 176.870 0.032 0.000 1.117 59 L CA 1.054 55.919 54.840 0.041 0.000 0.782 59 L CB -0.639 41.405 42.059 -0.025 0.000 0.914 59 L HN 0.701 nan 8.230 nan 0.000 0.441 60 Q N -0.401 119.414 119.800 0.025 0.000 2.084 60 Q HA -0.262 4.068 4.340 -0.016 0.000 0.202 60 Q C 2.176 178.220 176.000 0.073 0.000 0.978 60 Q CA 1.557 57.384 55.803 0.041 0.000 0.844 60 Q CB -0.242 28.516 28.738 0.033 0.000 0.898 60 Q HN 0.322 nan 8.270 nan 0.000 0.426 61 Q N 0.130 119.965 119.800 0.059 0.000 2.119 61 Q HA -0.093 4.238 4.340 -0.016 0.000 0.201 61 Q C 1.823 177.838 176.000 0.026 0.000 0.972 61 Q CA 1.375 57.202 55.803 0.039 0.000 0.847 61 Q CB -0.200 28.553 28.738 0.026 0.000 0.903 61 Q HN 0.264 nan 8.270 nan 0.000 0.433 62 V N 0.712 120.651 119.914 0.043 0.000 2.343 62 V HA -0.259 3.851 4.120 -0.016 0.000 0.247 62 V C 2.388 178.498 176.094 0.026 0.000 1.051 62 V CA 2.012 64.333 62.300 0.035 0.000 1.036 62 V CB -0.654 31.221 31.823 0.088 0.000 0.654 62 V HN 0.542 nan 8.190 nan 0.000 0.451 63 M N -0.423 119.195 119.600 0.029 0.000 2.117 63 M HA -0.202 4.268 4.480 -0.016 0.000 0.262 63 M C 2.420 178.737 176.300 0.028 0.000 1.065 63 M CA 1.785 57.094 55.300 0.016 0.000 1.114 63 M CB -0.205 32.395 32.600 0.001 0.000 1.361 63 M HN 0.134 nan 8.290 nan 0.000 0.408 64 R N 0.475 121.000 120.500 0.042 0.000 2.112 64 R HA -0.210 4.121 4.340 -0.016 0.000 0.242 64 R C 1.650 177.940 176.300 -0.018 0.000 1.137 64 R CA 2.236 58.335 56.100 -0.002 0.000 0.944 64 R CB -0.599 29.662 30.300 -0.064 0.000 0.857 64 R HN 0.490 nan 8.270 nan 0.000 0.435 65 D N -0.009 120.385 120.400 -0.010 0.000 2.182 65 D HA -0.162 4.469 4.640 -0.016 0.000 0.201 65 D C 1.959 178.279 176.300 0.034 0.000 0.986 65 D CA 1.008 55.006 54.000 -0.004 0.000 0.847 65 D CB -0.130 40.663 40.800 -0.012 0.000 0.942 65 D HN 0.240 nan 8.370 nan 0.000 0.467 66 Q N -0.114 119.720 119.800 0.057 0.000 2.230 66 Q HA 0.035 4.365 4.340 -0.016 0.000 0.202 66 Q C 2.526 178.659 176.000 0.221 0.000 0.963 66 Q CA 0.305 56.181 55.803 0.122 0.000 0.866 66 Q CB -0.029 28.772 28.738 0.105 0.000 0.931 66 Q HN 0.397 nan 8.270 nan 0.000 0.452 67 L N 0.202 121.511 121.223 0.143 0.000 2.156 67 L HA -0.129 4.202 4.340 -0.016 0.000 0.208 67 L C 2.291 179.303 176.870 0.235 0.000 1.095 67 L CA 0.895 55.843 54.840 0.181 0.000 0.770 67 L CB -0.264 41.839 42.059 0.073 0.000 0.914 67 L HN 0.092 nan 8.230 nan 0.000 0.439 68 K N 0.041 120.514 120.400 0.122 0.000 2.063 68 K HA -0.180 4.131 4.320 -0.016 0.000 0.208 68 K C -0.397 176.252 176.600 0.082 0.000 1.048 68 K CA 1.620 57.951 56.287 0.073 0.000 0.928 68 K CB -1.139 31.370 32.500 0.014 0.000 0.713 68 K HN 0.239 nan 8.250 nan 0.000 0.442 69 P HA -0.166 nan 4.420 nan 0.000 0.216 69 P C 0.761 178.018 177.300 -0.072 0.000 1.150 69 P CA 1.280 64.359 63.100 -0.035 0.000 0.843 69 P CB -0.014 31.626 31.700 -0.100 0.000 0.787 70 F N -1.835 118.135 119.950 0.033 0.000 2.546 70 F HA -0.050 4.468 4.527 -0.015 0.000 0.298 70 F C 2.189 178.004 175.800 0.026 0.000 1.120 70 F CA 1.218 59.244 58.000 0.043 0.000 1.456 70 F CB -0.806 38.277 39.000 0.138 0.000 1.088 70 F HN -0.071 nan 8.300 nan 0.000 0.572 71 T N -1.646 113.011 114.554 0.172 0.000 2.990 71 T HA 0.078 4.419 4.350 -0.016 0.000 0.250 71 T C 0.605 175.329 174.700 0.039 0.000 1.041 71 T CA -0.019 62.142 62.100 0.102 0.000 1.010 71 T CB 0.003 68.925 68.868 0.091 0.000 1.003 71 T HN 0.041 nan 8.240 nan 0.000 0.499 72 E N 1.845 122.054 120.200 0.013 0.000 2.392 72 E HA 0.231 4.572 4.350 -0.016 0.000 0.256 72 E C -2.418 174.167 176.600 -0.025 0.000 1.145 72 E CA -1.744 54.647 56.400 -0.014 0.000 0.929 72 E CB 0.446 30.127 29.700 -0.031 0.000 0.998 72 E HN 0.109 nan 8.360 nan 0.000 0.442 73 P HA -0.014 nan 4.420 nan 0.000 0.265 73 P C -0.804 176.466 177.300 -0.051 0.000 1.187 73 P CA 0.258 63.339 63.100 -0.033 0.000 0.766 73 P CB 0.544 32.227 31.700 -0.029 0.000 0.820 74 R N 1.116 121.584 120.500 -0.053 0.000 2.577 74 R HA 0.549 4.879 4.340 -0.016 0.000 0.269 74 R C 1.138 177.400 176.300 -0.064 0.000 1.084 74 R CA 0.205 56.260 56.100 -0.075 0.000 1.163 74 R CB -0.038 30.215 30.300 -0.077 0.000 1.100 74 R HN 0.633 nan 8.270 nan 0.000 0.547 75 G N 0.647 109.403 108.800 -0.074 0.000 2.588 75 G HA2 0.110 4.060 3.960 -0.016 0.000 0.278 75 G HA3 0.110 4.060 3.960 -0.016 0.000 0.278 75 G C -0.865 174.018 174.900 -0.027 0.000 1.307 75 G CA -0.425 44.651 45.100 -0.040 0.000 1.016 75 G HN 0.459 nan 8.290 nan 0.000 0.503 76 K N 0.886 121.295 120.400 0.015 0.000 2.249 76 K HA 0.297 4.608 4.320 -0.016 0.000 0.280 76 K C -2.096 174.498 176.600 -0.011 0.000 1.033 76 K CA -1.543 54.753 56.287 0.016 0.000 0.946 76 K CB 1.144 33.673 32.500 0.050 0.000 1.005 76 K HN 0.166 nan 8.250 nan 0.000 0.469 77 P HA 0.169 nan 4.420 nan 0.000 0.274 77 P C -2.638 174.552 177.300 -0.184 0.000 1.231 77 P CA -1.489 61.505 63.100 -0.177 0.000 0.790 77 P CB 0.042 31.663 31.700 -0.131 0.000 0.951 78 P HA 0.048 nan 4.420 nan 0.000 0.267 78 P C -0.031 177.231 177.300 -0.063 0.000 1.200 78 P CA -0.065 62.892 63.100 -0.238 0.000 0.772 78 P CB 0.190 31.652 31.700 -0.397 0.000 0.855 79 K N 4.862 125.280 120.400 0.029 0.000 2.397 79 K HA -0.154 4.156 4.320 -0.016 0.000 0.263 79 K C -1.515 175.081 176.600 -0.007 0.000 1.143 79 K CA -0.270 56.030 56.287 0.022 0.000 1.207 79 K CB -0.227 32.301 32.500 0.047 0.000 0.804 79 K HN 0.283 nan 8.250 nan 0.000 0.494 80 P HA -0.210 nan 4.420 nan 0.000 0.217 80 P C 1.067 178.358 177.300 -0.016 0.000 1.151 80 P CA 1.150 64.236 63.100 -0.023 0.000 0.849 80 P CB 0.178 31.867 31.700 -0.018 0.000 0.787 81 S N -0.917 114.780 115.700 -0.005 0.000 2.368 81 S HA -0.130 4.331 4.470 -0.016 0.000 0.225 81 S C 1.807 176.409 174.600 0.003 0.000 1.030 81 S CA 1.575 59.775 58.200 0.001 0.000 0.999 81 S CB -1.077 62.128 63.200 0.008 0.000 0.844 81 S HN 0.065 nan 8.310 nan 0.000 0.459 82 V N -0.056 119.864 119.914 0.010 0.000 2.591 82 V HA 0.045 4.156 4.120 -0.016 0.000 0.249 82 V C 2.119 178.212 176.094 -0.002 0.000 1.053 82 V CA 1.370 63.681 62.300 0.019 0.000 1.068 82 V CB -0.807 31.044 31.823 0.046 0.000 0.689 82 V HN 0.421 nan 8.190 nan 0.000 0.462 83 L N 1.006 122.213 121.223 -0.028 0.000 2.046 83 L HA -0.035 4.296 4.340 -0.016 0.000 0.208 83 L C 2.514 179.357 176.870 -0.045 0.000 1.077 83 L CA 2.535 57.342 54.840 -0.055 0.000 0.747 83 L CB -0.887 41.122 42.059 -0.082 0.000 0.896 83 L HN 0.504 nan 8.230 nan 0.000 0.432 84 E N 0.042 120.223 120.200 -0.032 0.000 2.058 84 E HA -0.194 4.147 4.350 -0.016 0.000 0.194 84 E C 2.106 178.692 176.600 -0.023 0.000 0.997 84 E CA 1.755 58.139 56.400 -0.027 0.000 0.801 84 E CB -0.483 29.206 29.700 -0.019 0.000 0.746 84 E HN 0.539 nan 8.360 nan 0.000 0.450 85 A N 0.646 123.459 122.820 -0.012 0.000 1.930 85 A HA -0.001 4.310 4.320 -0.016 0.000 0.217 85 A C 2.430 180.007 177.584 -0.012 0.000 1.175 85 A CA 2.092 54.127 52.037 -0.003 0.000 0.627 85 A CB -0.964 18.044 19.000 0.013 0.000 0.815 85 A HN 0.377 nan 8.150 nan 0.000 0.443 86 A N 0.110 122.919 122.820 -0.019 0.000 1.902 86 A HA -0.171 4.140 4.320 -0.016 0.000 0.217 86 A C 2.110 179.625 177.584 -0.114 0.000 1.181 86 A CA 2.101 54.112 52.037 -0.042 0.000 0.623 86 A CB -0.487 18.494 19.000 -0.031 0.000 0.818 86 A HN 0.590 nan 8.150 nan 0.000 0.443 87 K N -0.255 120.086 120.400 -0.100 0.000 2.032 87 K HA -0.233 4.078 4.320 -0.016 0.000 0.209 87 K C 2.055 178.599 176.600 -0.092 0.000 1.048 87 K CA 2.007 58.227 56.287 -0.111 0.000 0.927 87 K CB -0.189 32.270 32.500 -0.068 0.000 0.712 87 K HN 0.259 nan 8.250 nan 0.000 0.441 88 K N 0.011 120.379 120.400 -0.053 0.000 2.063 88 K HA -0.091 4.220 4.320 -0.016 0.000 0.208 88 K C 1.974 178.555 176.600 -0.032 0.000 1.048 88 K CA 2.127 58.397 56.287 -0.028 0.000 0.928 88 K CB -0.384 32.109 32.500 -0.012 0.000 0.713 88 K HN 0.215 nan 8.250 nan 0.000 0.442 89 T N 0.767 115.293 114.554 -0.046 0.000 2.720 89 T HA -0.115 4.225 4.350 -0.016 0.000 0.268 89 T C 1.756 176.396 174.700 -0.101 0.000 1.037 89 T CA 1.543 63.624 62.100 -0.031 0.000 1.144 89 T CB -0.205 68.668 68.868 0.009 0.000 0.864 89 T HN 0.137 nan 8.240 nan 0.000 0.444 90 I N 0.373 120.769 120.570 -0.290 0.000 2.202 90 I HA -0.112 4.049 4.170 -0.016 0.000 0.242 90 I C 2.237 178.195 176.117 -0.264 0.000 1.091 90 I CA 1.190 62.137 61.300 -0.588 0.000 1.368 90 I CB -0.368 37.044 38.000 -0.979 0.000 1.058 90 I HN 0.196 nan 8.210 nan 0.000 0.410 91 I N 0.968 121.493 120.570 -0.074 0.000 2.145 91 I HA -0.387 3.773 4.170 -0.016 0.000 0.244 91 I C 2.095 178.318 176.117 0.177 0.000 1.075 91 I CA 2.026 63.436 61.300 0.183 0.000 1.332 91 I CB -0.638 37.460 38.000 0.163 0.000 1.033 91 I HN 0.338 nan 8.210 nan 0.000 0.410 92 N N -0.115 118.630 118.700 0.074 0.000 2.120 92 N HA -0.152 4.578 4.740 -0.016 0.000 0.188 92 N C 1.865 177.416 175.510 0.068 0.000 1.024 92 N CA 1.120 54.215 53.050 0.075 0.000 0.852 92 N CB -0.030 38.487 38.487 0.049 0.000 1.003 92 N HN 0.090 nan 8.380 nan 0.000 0.424 93 V N 1.724 121.673 119.914 0.057 0.000 2.295 93 V HA -0.200 3.910 4.120 -0.016 0.000 0.246 93 V C 2.178 178.292 176.094 0.033 0.000 1.049 93 V CA 1.449 63.805 62.300 0.094 0.000 1.024 93 V CB -0.530 31.446 31.823 0.255 0.000 0.648 93 V HN 0.308 nan 8.190 nan 0.000 0.447 94 L N -0.499 120.687 121.223 -0.061 0.000 2.083 94 L HA -0.194 4.137 4.340 -0.016 0.000 0.209 94 L C 2.516 179.275 176.870 -0.185 0.000 1.083 94 L CA 1.586 56.244 54.840 -0.304 0.000 0.752 94 L CB -0.608 40.920 42.059 -0.886 0.000 0.899 94 L HN 0.381 nan 8.230 nan 0.000 0.433 95 E N -0.188 120.072 120.200 0.099 0.000 2.204 95 E HA -0.229 4.111 4.350 -0.016 0.000 0.195 95 E C 1.902 178.565 176.600 0.105 0.000 0.990 95 E CA 0.962 57.515 56.400 0.255 0.000 0.821 95 E CB 0.132 29.970 29.700 0.230 0.000 0.750 95 E HN 0.549 nan 8.360 nan 0.000 0.477 96 Q N -1.297 118.528 119.800 0.042 0.000 2.282 96 Q HA 0.069 4.399 4.340 -0.016 0.000 0.206 96 Q C 1.031 177.008 176.000 -0.038 0.000 0.878 96 Q CA 0.465 56.277 55.803 0.014 0.000 0.944 96 Q CB 1.066 29.817 28.738 0.022 0.000 1.100 96 Q HN 0.129 nan 8.270 nan 0.000 0.509 97 T N 0.349 114.843 114.554 -0.100 0.000 3.151 97 T HA 0.198 4.539 4.350 -0.016 0.000 0.239 97 T C 0.818 175.249 174.700 -0.448 0.000 0.979 97 T CA -0.065 61.889 62.100 -0.243 0.000 1.194 97 T CB 0.302 69.025 68.868 -0.242 0.000 0.982 97 T HN 0.242 nan 8.240 nan 0.000 0.428 98 I N 0.806 121.171 120.570 -0.342 0.000 2.488 98 I HA 0.641 4.802 4.170 -0.016 0.000 0.299 98 I C -1.178 174.936 176.117 -0.006 0.000 0.984 98 I CA -0.987 60.156 61.300 -0.262 0.000 1.250 98 I CB 1.056 38.970 38.000 -0.143 0.000 1.389 98 I HN -0.141 nan 8.210 nan 0.000 0.488 99 D N 5.280 125.740 120.400 0.099 0.000 2.348 99 D HA 0.375 5.006 4.640 -0.016 0.000 0.249 99 D C -2.425 173.965 176.300 0.150 0.000 1.110 99 D CA -1.398 52.677 54.000 0.126 0.000 0.967 99 D CB 0.691 41.574 40.800 0.138 0.000 1.139 99 D HN 0.424 nan 8.370 nan 0.000 0.466 100 P HA 0.131 nan 4.420 nan 0.000 0.263 100 P C -2.398 174.982 177.300 0.135 0.000 1.195 100 P CA -0.610 62.575 63.100 0.142 0.000 0.762 100 P CB -0.139 31.625 31.700 0.105 0.000 0.799 101 P HA 0.114 nan 4.420 nan 0.000 0.272 101 P C -0.439 176.937 177.300 0.126 0.000 1.223 101 P CA -0.054 63.121 63.100 0.125 0.000 0.784 101 P CB 0.458 32.216 31.700 0.097 0.000 0.923 102 D N 1.318 121.811 120.400 0.156 0.000 2.399 102 D HA 0.071 4.702 4.640 -0.016 0.000 0.241 102 D C 0.342 176.774 176.300 0.220 0.000 1.133 102 D CA 0.206 54.320 54.000 0.190 0.000 0.890 102 D CB 0.580 41.521 40.800 0.234 0.000 1.201 102 D HN 0.225 nan 8.370 nan 0.000 0.432 103 K N 0.598 121.128 120.400 0.216 0.000 2.355 103 K HA 0.112 4.422 4.320 -0.016 0.000 0.270 103 K C -0.453 176.403 176.600 0.427 0.000 1.003 103 K CA -0.167 56.265 56.287 0.243 0.000 0.957 103 K CB 0.625 33.242 32.500 0.195 0.000 0.939 103 K HN 0.292 nan 8.250 nan 0.000 0.482 104 W N 1.653 122.978 121.300 0.042 0.000 2.475 104 W HA 0.210 4.860 4.660 -0.016 0.000 0.317 104 W C 0.299 176.838 176.519 0.033 0.000 1.046 104 W CA -0.984 56.374 57.345 0.021 0.000 1.215 104 W CB 1.076 30.526 29.460 -0.017 0.000 1.335 104 W HN 0.610 nan 8.180 nan 0.000 0.471 105 S N 2.129 117.944 115.700 0.192 0.000 2.634 105 S HA 0.154 4.615 4.470 -0.016 0.000 0.261 105 S C 0.876 175.592 174.600 0.194 0.000 1.271 105 S CA -0.324 57.978 58.200 0.171 0.000 0.985 105 S CB 0.533 63.798 63.200 0.107 0.000 0.968 105 S HN 0.392 nan 8.310 nan 0.000 0.568 106 F N 1.545 121.539 119.950 0.073 0.000 2.126 106 F HA -0.004 4.513 4.527 -0.016 0.000 0.299 106 F C 2.449 178.294 175.800 0.075 0.000 1.096 106 F CA 1.423 59.470 58.000 0.078 0.000 1.255 106 F CB -1.245 37.807 39.000 0.087 0.000 0.997 106 F HN 0.729 nan 8.300 nan 0.000 0.479 107 A N 0.036 122.816 122.820 -0.066 0.000 1.908 107 A HA -0.256 4.055 4.320 -0.016 0.000 0.218 107 A C 2.168 179.638 177.584 -0.190 0.000 1.181 107 A CA 1.980 53.911 52.037 -0.178 0.000 0.627 107 A CB -0.889 18.067 19.000 -0.073 0.000 0.818 107 A HN 0.608 nan 8.150 nan 0.000 0.445 108 Q N -0.766 118.922 119.800 -0.187 0.000 2.046 108 Q HA -0.048 4.283 4.340 -0.016 0.000 0.200 108 Q C 2.488 178.286 176.000 -0.338 0.000 0.975 108 Q CA 1.261 56.842 55.803 -0.370 0.000 0.836 108 Q CB -0.409 27.984 28.738 -0.575 0.000 0.896 108 Q HN 0.672 nan 8.270 nan 0.000 0.428 109 A N 0.554 123.335 122.820 -0.064 0.000 1.892 109 A HA -0.241 4.069 4.320 -0.016 0.000 0.218 109 A C 2.355 179.951 177.584 0.021 0.000 1.188 109 A CA 1.605 53.721 52.037 0.132 0.000 0.631 109 A CB -1.127 17.980 19.000 0.178 0.000 0.822 109 A HN 0.517 nan 8.150 nan 0.000 0.447 110 C N -1.165 118.070 119.300 -0.108 0.000 2.432 110 C HA 0.070 4.521 4.460 -0.016 0.000 0.277 110 C C 3.338 178.211 174.990 -0.195 0.000 1.249 110 C CA 0.723 59.692 59.018 -0.082 0.000 1.725 110 C CB -1.420 26.195 27.740 -0.207 0.000 2.028 110 C HN 0.716 nan 8.230 nan 0.000 0.477 111 A N 1.116 123.871 122.820 -0.109 0.000 1.940 111 A HA -0.194 4.116 4.320 -0.016 0.000 0.219 111 A C 2.276 179.751 177.584 -0.181 0.000 1.176 111 A CA 2.421 54.401 52.037 -0.095 0.000 0.631 111 A CB -0.804 18.149 19.000 -0.078 0.000 0.814 111 A HN 0.729 nan 8.150 nan 0.000 0.446 112 S N -0.819 114.793 115.700 -0.148 0.000 2.489 112 S HA 0.194 4.654 4.470 -0.016 0.000 0.228 112 S C 0.629 175.226 174.600 -0.006 0.000 0.995 112 S CA -0.177 57.990 58.200 -0.056 0.000 0.934 112 S CB -0.628 62.608 63.200 0.059 0.000 0.771 112 S HN 0.375 nan 8.310 nan 0.000 0.522 113 L N 2.489 123.679 121.223 -0.056 0.000 2.397 113 L HA 0.317 4.647 4.340 -0.016 0.000 0.271 113 L C 0.297 177.106 176.870 -0.102 0.000 1.148 113 L CA -0.583 54.243 54.840 -0.023 0.000 0.825 113 L CB 0.228 42.316 42.059 0.048 0.000 1.117 113 L HN 0.131 nan 8.230 nan 0.000 0.456 114 D N 2.864 123.243 120.400 -0.034 0.000 2.389 114 D HA -0.035 4.595 4.640 -0.016 0.000 0.263 114 D C 0.658 176.914 176.300 -0.073 0.000 1.255 114 D CA 0.098 54.073 54.000 -0.043 0.000 0.914 114 D CB 0.920 41.728 40.800 0.015 0.000 1.116 114 D HN 0.286 nan 8.370 nan 0.000 0.502 115 K N 1.934 122.246 120.400 -0.147 0.000 2.418 115 K HA -0.032 4.279 4.320 -0.016 0.000 0.195 115 K C 1.743 178.314 176.600 -0.048 0.000 1.035 115 K CA 0.542 56.731 56.287 -0.163 0.000 1.003 115 K CB -0.404 31.899 32.500 -0.329 0.000 0.793 115 K HN 0.571 nan 8.250 nan 0.000 0.494 116 T N -1.465 113.076 114.554 -0.022 0.000 3.085 116 T HA -0.024 4.317 4.350 -0.016 0.000 0.263 116 T C 1.095 175.813 174.700 0.029 0.000 1.127 116 T CA 0.378 62.484 62.100 0.010 0.000 1.103 116 T CB -0.350 68.525 68.868 0.012 0.000 0.921 116 T HN 0.222 nan 8.240 nan 0.000 0.510 117 T N -0.515 114.059 114.554 0.033 0.000 2.937 117 T HA 0.600 4.940 4.350 -0.016 0.000 0.283 117 T C 0.080 174.815 174.700 0.059 0.000 1.012 117 T CA -0.769 61.362 62.100 0.052 0.000 0.997 117 T CB 1.503 70.408 68.868 0.062 0.000 1.136 117 T HN 0.109 nan 8.240 nan 0.000 0.551 118 S N -0.033 115.711 115.700 0.074 0.000 2.585 118 S HA 0.225 4.685 4.470 -0.016 0.000 0.273 118 S C 1.511 176.145 174.600 0.056 0.000 1.339 118 S CA -0.174 58.077 58.200 0.084 0.000 1.028 118 S CB 0.184 63.460 63.200 0.125 0.000 0.906 118 S HN 0.930 nan 8.310 nan 0.000 0.528 119 S N 3.348 119.064 115.700 0.027 0.000 2.607 119 S HA 0.311 4.772 4.470 -0.016 0.000 0.224 119 S C 1.335 175.893 174.600 -0.071 0.000 0.969 119 S CA 0.269 58.445 58.200 -0.041 0.000 0.927 119 S CB -1.335 61.822 63.200 -0.072 0.000 0.772 119 S HN 1.695 nan 8.310 nan 0.000 0.533 120 G N 1.652 110.434 108.800 -0.029 0.000 2.601 120 G HA2 -0.331 3.619 3.960 -0.016 0.000 0.261 120 G HA3 -0.331 3.619 3.960 -0.016 0.000 0.261 120 G C -0.231 174.326 174.900 -0.572 0.000 1.289 120 G CA 0.235 45.286 45.100 -0.081 0.000 0.920 120 G HN 0.993 nan 8.290 nan 0.000 0.571 121 H N 2.534 121.295 119.070 -0.516 0.000 3.001 121 H HA 0.365 4.911 4.556 -0.017 0.000 0.334 121 H C -0.798 174.280 175.328 -0.416 0.000 1.034 121 H CA -0.035 55.699 56.048 -0.524 0.000 1.420 121 H CB 1.295 30.950 29.762 -0.180 0.000 1.405 121 H HN 0.264 nan 8.280 nan 0.000 0.593 122 P HA 0.062 nan 4.420 nan 0.000 0.264 122 P C 0.194 177.079 177.300 -0.691 0.000 1.259 122 P CA 0.820 63.240 63.100 -1.133 0.000 0.841 122 P CB 0.471 31.439 31.700 -1.220 0.000 1.232 123 H N -1.399 117.436 119.070 -0.393 0.000 2.520 123 H HA 0.117 4.663 4.556 -0.016 0.000 0.279 123 H C 0.170 175.463 175.328 -0.058 0.000 0.990 123 H CA 0.140 56.085 56.048 -0.170 0.000 1.288 123 H CB -0.452 29.231 29.762 -0.130 0.000 1.446 123 H HN 0.139 nan 8.280 nan 0.000 0.538 124 H N -0.465 118.640 119.070 0.058 0.000 2.626 124 H HA -0.161 4.388 4.556 -0.012 0.000 0.317 124 H C -0.445 174.915 175.328 0.054 0.000 1.140 124 H CA 0.788 56.863 56.048 0.046 0.000 1.134 124 H CB -1.957 27.824 29.762 0.032 0.000 1.486 124 H HN 0.447 nan 8.280 nan 0.000 0.417 125 M N 0.346 120.017 119.600 0.118 0.000 2.336 125 M HA 0.265 4.736 4.480 -0.016 0.000 0.342 125 M C 1.048 177.397 176.300 0.083 0.000 1.128 125 M CA -0.464 54.893 55.300 0.095 0.000 1.016 125 M CB 2.307 34.950 32.600 0.072 0.000 1.665 125 M HN 0.111 nan 8.290 nan 0.000 0.445 126 R N 2.671 123.220 120.500 0.083 0.000 2.502 126 R HA -0.024 4.307 4.340 -0.016 0.000 0.292 126 R C 0.484 176.841 176.300 0.095 0.000 0.998 126 R CA 0.671 56.818 56.100 0.078 0.000 1.056 126 R CB 0.487 30.829 30.300 0.070 0.000 0.939 126 R HN 0.771 nan 8.270 nan 0.000 0.411 127 K N 2.942 123.399 120.400 0.095 0.000 2.074 127 K HA -0.244 4.066 4.320 -0.016 0.000 0.209 127 K C 1.574 178.297 176.600 0.205 0.000 1.048 127 K CA 2.002 58.393 56.287 0.173 0.000 0.926 127 K CB -0.113 32.486 32.500 0.166 0.000 0.713 127 K HN 0.534 nan 8.250 nan 0.000 0.444 128 N N 1.379 120.139 118.700 0.100 0.000 2.272 128 N HA -0.149 4.582 4.740 -0.016 0.000 0.185 128 N C 0.876 176.500 175.510 0.190 0.000 1.014 128 N CA 1.311 54.434 53.050 0.120 0.000 0.870 128 N CB -0.101 38.426 38.487 0.066 0.000 0.975 128 N HN 0.112 nan 8.380 nan 0.000 0.433 129 D N -1.311 119.182 120.400 0.154 0.000 2.310 129 D HA -0.004 4.627 4.640 -0.016 0.000 0.212 129 D C 0.206 176.602 176.300 0.160 0.000 0.965 129 D CA 0.690 54.770 54.000 0.133 0.000 0.879 129 D CB -0.074 40.785 40.800 0.098 0.000 0.921 129 D HN 0.302 nan 8.370 nan 0.000 0.510 130 C N 0.637 120.082 119.300 0.241 0.000 2.814 130 C HA 0.297 4.748 4.460 -0.016 0.000 0.242 130 C C -0.541 174.700 174.990 0.418 0.000 1.704 130 C CA -1.205 57.974 59.018 0.269 0.000 1.608 130 C CB -0.335 27.545 27.740 0.233 0.000 2.939 130 C HN 0.294 nan 8.230 nan 0.000 0.512 131 W N 3.162 124.497 121.300 0.058 0.000 2.830 131 W HA 0.271 4.921 4.660 -0.016 0.000 0.335 131 W C -0.301 176.177 176.519 -0.068 0.000 1.043 131 W CA -0.425 56.884 57.345 -0.060 0.000 1.239 131 W CB 1.286 30.682 29.460 -0.107 0.000 1.378 131 W HN 0.491 nan 8.180 nan 0.000 0.456 132 N N 3.355 121.715 118.700 -0.566 0.000 2.336 132 N HA 0.173 4.903 4.740 -0.016 0.000 0.189 132 N C 1.145 176.247 175.510 -0.680 0.000 1.113 132 N CA 0.935 53.694 53.050 -0.485 0.000 0.858 132 N CB 0.495 38.789 38.487 -0.322 0.000 0.970 132 N HN 0.772 nan 8.380 nan 0.000 0.471 133 G N -0.577 107.410 108.800 -1.355 0.000 2.238 133 G HA2 -0.254 3.697 3.960 -0.016 0.000 0.217 133 G HA3 -0.254 3.697 3.960 -0.016 0.000 0.217 133 G C 0.644 175.001 174.900 -0.906 0.000 0.996 133 G CA 0.300 44.867 45.100 -0.889 0.000 0.632 133 G HN 0.403 nan 8.290 nan 0.000 0.503 134 E N -0.662 118.847 120.200 -1.153 0.000 2.502 134 E HA 0.284 4.624 4.350 -0.016 0.000 0.206 134 E C 0.121 176.207 176.600 -0.857 0.000 0.821 134 E CA 0.806 56.758 56.400 -0.747 0.000 1.354 134 E CB 0.910 30.374 29.700 -0.394 0.000 1.336 134 E HN 0.369 nan 8.360 nan 0.000 0.675 135 S N -0.181 114.931 115.700 -0.979 0.000 2.595 135 S HA 0.495 4.955 4.470 -0.016 0.000 0.281 135 S C -0.645 173.707 174.600 -0.413 0.000 1.117 135 S CA -0.695 57.198 58.200 -0.510 0.000 0.873 135 S CB 1.188 64.284 63.200 -0.174 0.000 1.108 135 S HN 0.039 nan 8.310 nan 0.000 0.477 136 F N 1.038 121.106 119.950 0.197 0.000 2.485 136 F HA 0.302 4.820 4.527 -0.015 0.000 0.327 136 F C 2.017 177.883 175.800 0.110 0.000 1.203 136 F CA 0.157 58.318 58.000 0.268 0.000 1.295 136 F CB 0.612 39.773 39.000 0.267 0.000 1.191 136 F HN 0.666 nan 8.300 nan 0.000 0.588 137 T N -0.702 114.031 114.554 0.299 0.000 3.085 137 T HA 0.336 4.676 4.350 -0.016 0.000 0.241 137 T C 1.067 175.823 174.700 0.094 0.000 0.988 137 T CA 0.786 62.967 62.100 0.134 0.000 1.117 137 T CB -0.304 68.616 68.868 0.087 0.000 0.978 137 T HN 0.697 nan 8.240 nan 0.000 0.454 138 G N 0.527 109.374 108.800 0.079 0.000 2.844 138 G HA2 0.273 4.223 3.960 -0.016 0.000 0.204 138 G HA3 0.273 4.223 3.960 -0.016 0.000 0.204 138 G C 0.897 175.785 174.900 -0.020 0.000 1.815 138 G CA -0.010 45.102 45.100 0.019 0.000 0.739 138 G HN 0.272 nan 8.290 nan 0.000 0.807 139 K N 0.081 120.413 120.400 -0.114 0.000 2.152 139 K HA 0.095 4.405 4.320 -0.016 0.000 0.206 139 K C 2.423 178.911 176.600 -0.185 0.000 1.048 139 K CA 0.780 56.907 56.287 -0.265 0.000 0.933 139 K CB -0.221 31.886 32.500 -0.656 0.000 0.721 139 K HN 0.168 nan 8.250 nan 0.000 0.447 140 L N -0.010 121.157 121.223 -0.094 0.000 2.179 140 L HA -0.065 4.265 4.340 -0.016 0.000 0.208 140 L C 2.541 179.428 176.870 0.028 0.000 1.096 140 L CA 0.671 55.470 54.840 -0.068 0.000 0.779 140 L CB -0.583 41.435 42.059 -0.068 0.000 0.922 140 L HN 0.179 nan 8.230 nan 0.000 0.443 141 A N 0.307 123.222 122.820 0.158 0.000 1.908 141 A HA -0.241 4.070 4.320 -0.016 0.000 0.218 141 A C 1.886 179.563 177.584 0.155 0.000 1.181 141 A CA 2.007 54.186 52.037 0.237 0.000 0.627 141 A CB -0.467 18.652 19.000 0.197 0.000 0.818 141 A HN 0.350 nan 8.150 nan 0.000 0.445 142 D N -0.893 119.553 120.400 0.077 0.000 2.097 142 D HA -0.191 4.440 4.640 -0.016 0.000 0.195 142 D C 2.091 178.422 176.300 0.051 0.000 0.989 142 D CA 1.719 55.750 54.000 0.051 0.000 0.827 142 D CB -0.507 40.312 40.800 0.032 0.000 0.966 142 D HN 0.728 nan 8.370 nan 0.000 0.456 143 Q N 0.508 120.340 119.800 0.053 0.000 2.050 143 Q HA -0.139 4.191 4.340 -0.016 0.000 0.202 143 Q C 2.068 178.090 176.000 0.037 0.000 0.980 143 Q CA 1.774 57.601 55.803 0.039 0.000 0.840 143 Q CB -0.091 28.669 28.738 0.037 0.000 0.898 143 Q HN 0.189 nan 8.270 nan 0.000 0.424 144 A N 0.076 122.935 122.820 0.067 0.000 1.902 144 A HA -0.170 4.140 4.320 -0.016 0.000 0.217 144 A C 2.254 179.958 177.584 0.200 0.000 1.181 144 A CA 1.834 53.994 52.037 0.204 0.000 0.623 144 A CB -0.666 18.555 19.000 0.368 0.000 0.818 144 A HN 0.463 nan 8.150 nan 0.000 0.443 145 S N -0.396 115.351 115.700 0.078 0.000 2.368 145 S HA -0.142 4.318 4.470 -0.016 0.000 0.224 145 S C 1.983 176.500 174.600 -0.139 0.000 1.029 145 S CA 1.688 59.771 58.200 -0.195 0.000 0.988 145 S CB -0.245 62.886 63.200 -0.115 0.000 0.838 145 S HN 0.641 nan 8.310 nan 0.000 0.462 146 K N 2.055 122.430 120.400 -0.042 0.000 2.032 146 K HA -0.041 4.270 4.320 -0.016 0.000 0.209 146 K C 2.083 178.677 176.600 -0.010 0.000 1.048 146 K CA 1.415 57.687 56.287 -0.024 0.000 0.927 146 K CB -0.606 31.892 32.500 -0.002 0.000 0.712 146 K HN 0.259 nan 8.250 nan 0.000 0.441 147 A N 0.674 123.504 122.820 0.016 0.000 1.902 147 A HA -0.232 4.079 4.320 -0.016 0.000 0.217 147 A C 2.035 179.662 177.584 0.072 0.000 1.181 147 A CA 2.083 54.149 52.037 0.048 0.000 0.623 147 A CB -1.000 18.039 19.000 0.065 0.000 0.818 147 A HN 0.562 nan 8.150 nan 0.000 0.443 148 N N 0.133 118.844 118.700 0.019 0.000 2.058 148 N HA -0.116 4.614 4.740 -0.016 0.000 0.191 148 N C 1.575 177.110 175.510 0.041 0.000 1.037 148 N CA 1.898 54.948 53.050 -0.001 0.000 0.848 148 N CB -0.375 37.867 38.487 -0.408 0.000 1.021 148 N HN 0.469 nan 8.380 nan 0.000 0.422 149 L N -0.406 120.790 121.223 -0.044 0.000 2.083 149 L HA -0.131 4.200 4.340 -0.016 0.000 0.209 149 L C 2.291 179.165 176.870 0.006 0.000 1.083 149 L CA 0.755 55.580 54.840 -0.024 0.000 0.752 149 L CB -0.499 41.528 42.059 -0.052 0.000 0.899 149 L HN 0.302 nan 8.230 nan 0.000 0.433 150 M N -0.695 118.919 119.600 0.023 0.000 2.149 150 M HA -0.230 4.240 4.480 -0.016 0.000 0.261 150 M C 2.385 178.702 176.300 0.030 0.000 1.064 150 M CA 1.788 57.100 55.300 0.020 0.000 1.102 150 M CB -1.148 31.470 32.600 0.029 0.000 1.369 150 M HN 0.204 nan 8.290 nan 0.000 0.408 151 F N 1.707 121.628 119.950 -0.049 0.000 2.075 151 F HA -0.188 4.330 4.527 -0.016 0.000 0.297 151 F C 2.170 177.922 175.800 -0.081 0.000 1.113 151 F CA 1.811 59.772 58.000 -0.065 0.000 1.218 151 F CB -0.336 38.639 39.000 -0.042 0.000 0.984 151 F HN 0.226 nan 8.300 nan 0.000 0.472 152 E N -0.171 119.970 120.200 -0.098 0.000 2.153 152 E HA -0.219 4.121 4.350 -0.016 0.000 0.194 152 E C 1.772 178.238 176.600 -0.223 0.000 0.988 152 E CA 1.504 57.791 56.400 -0.189 0.000 0.811 152 E CB -0.248 29.457 29.700 0.009 0.000 0.746 152 E HN 0.607 nan 8.360 nan 0.000 0.466 153 E N -0.452 119.656 120.200 -0.153 0.000 2.489 153 E HA 0.065 4.405 4.350 -0.016 0.000 0.193 153 E C 0.531 177.045 176.600 -0.144 0.000 1.057 153 E CA 0.152 56.483 56.400 -0.116 0.000 0.866 153 E CB 0.542 30.203 29.700 -0.065 0.000 0.916 153 E HN 0.308 nan 8.360 nan 0.000 0.500 154 G N 2.447 111.106 108.800 -0.236 0.000 2.295 154 G HA2 -0.326 3.625 3.960 -0.016 0.000 0.287 154 G HA3 -0.326 3.625 3.960 -0.016 0.000 0.287 154 G C -0.200 174.627 174.900 -0.121 0.000 1.055 154 G CA 0.480 45.446 45.100 -0.224 0.000 0.922 154 G HN 0.122 nan 8.290 nan 0.000 0.503 155 K N -0.275 120.072 120.400 -0.088 0.000 2.164 155 K HA 0.360 4.671 4.320 -0.016 0.000 0.258 155 K C 0.306 176.891 176.600 -0.025 0.000 0.951 155 K CA -0.859 55.401 56.287 -0.046 0.000 0.844 155 K CB 0.908 33.388 32.500 -0.033 0.000 1.099 155 K HN 0.288 nan 8.250 nan 0.000 0.435 156 N N 1.887 120.578 118.700 -0.015 0.000 2.518 156 N HA 0.226 4.957 4.740 -0.016 0.000 0.266 156 N C -0.681 174.833 175.510 0.007 0.000 1.196 156 N CA 0.427 53.476 53.050 -0.001 0.000 0.947 156 N CB 0.574 39.061 38.487 0.001 0.000 1.098 156 N HN 0.244 nan 8.380 nan 0.000 0.450 157 M N 0.567 120.176 119.600 0.014 0.000 2.446 157 M HA 0.265 4.736 4.480 -0.016 0.000 0.294 157 M C -0.981 175.326 176.300 0.013 0.000 1.158 157 M CA -0.727 54.582 55.300 0.014 0.000 0.899 157 M CB 2.318 34.929 32.600 0.018 0.000 1.687 157 M HN 0.366 nan 8.290 nan 0.000 0.455 158 T N 3.316 117.875 114.554 0.008 0.000 2.729 158 T HA 0.369 4.710 4.350 -0.016 0.000 0.296 158 T C -2.414 172.270 174.700 -0.027 0.000 0.928 158 T CA -1.064 61.038 62.100 0.004 0.000 1.045 158 T CB 0.081 68.953 68.868 0.006 0.000 0.902 158 T HN 0.288 nan 8.240 nan 0.000 0.500 159 P HA 0.243 nan 4.420 nan 0.000 0.268 159 P C -1.017 176.152 177.300 -0.218 0.000 1.205 159 P CA -0.372 62.617 63.100 -0.184 0.000 0.771 159 P CB 0.506 32.054 31.700 -0.252 0.000 0.858 160 V N 4.216 123.962 119.914 -0.279 0.000 2.409 160 V HA 0.272 4.382 4.120 -0.016 0.000 0.290 160 V C -0.553 175.422 176.094 -0.199 0.000 1.017 160 V CA -0.607 61.560 62.300 -0.221 0.000 0.841 160 V CB 0.256 31.865 31.823 -0.355 0.000 1.003 160 V HN 0.401 nan 8.190 nan 0.000 0.426 161 Y N 1.716 122.068 120.300 0.086 0.000 2.307 161 Y HA 0.534 5.073 4.550 -0.017 0.000 0.324 161 Y C 1.057 176.996 175.900 0.065 0.000 1.238 161 Y CA -0.365 57.818 58.100 0.138 0.000 1.280 161 Y CB 1.326 39.961 38.460 0.292 0.000 1.248 161 Y HN 0.474 nan 8.280 nan 0.000 0.508 162 T N 1.987 116.686 114.554 0.241 0.000 2.809 162 T HA 0.383 4.723 4.350 -0.016 0.000 0.296 162 T C 0.275 174.987 174.700 0.020 0.000 1.015 162 T CA -0.876 61.301 62.100 0.130 0.000 0.954 162 T CB 0.601 69.594 68.868 0.209 0.000 0.950 162 T HN 0.933 nan 8.240 nan 0.000 0.450 163 G N 2.160 110.890 108.800 -0.116 0.000 2.340 163 G HA2 0.526 4.476 3.960 -0.016 0.000 0.245 163 G HA3 0.526 4.476 3.960 -0.016 0.000 0.245 163 G C -0.251 174.575 174.900 -0.123 0.000 1.294 163 G CA -0.287 44.674 45.100 -0.232 0.000 0.896 163 G HN 0.960 nan 8.290 nan 0.000 0.522 164 A N 1.855 124.612 122.820 -0.105 0.000 2.569 164 A HA 0.834 5.144 4.320 -0.016 0.000 0.290 164 A C -0.871 176.693 177.584 -0.034 0.000 1.136 164 A CA -0.730 51.281 52.037 -0.044 0.000 0.710 164 A CB 1.355 20.360 19.000 0.008 0.000 1.303 164 A HN 0.707 nan 8.150 nan 0.000 0.413 165 L N 0.741 121.957 121.223 -0.012 0.000 2.365 165 L HA 0.504 4.834 4.340 -0.016 0.000 0.273 165 L C 0.025 176.909 176.870 0.023 0.000 1.000 165 L CA -0.675 54.167 54.840 0.004 0.000 0.819 165 L CB 2.074 44.131 42.059 -0.004 0.000 1.284 165 L HN 0.816 nan 8.230 nan 0.000 0.418 166 K N 1.953 122.377 120.400 0.040 0.000 2.316 166 K HA 0.077 4.388 4.320 -0.016 0.000 0.289 166 K C -0.511 176.120 176.600 0.051 0.000 1.070 166 K CA -0.455 55.867 56.287 0.059 0.000 0.928 166 K CB 0.626 33.172 32.500 0.076 0.000 1.039 166 K HN 0.429 nan 8.250 nan 0.000 0.480 167 D N 5.064 125.512 120.400 0.080 0.000 2.352 167 D HA 0.039 4.669 4.640 -0.016 0.000 0.245 167 D C -0.884 175.546 176.300 0.218 0.000 1.224 167 D CA 0.121 54.191 54.000 0.117 0.000 0.879 167 D CB 0.410 41.292 40.800 0.137 0.000 1.057 167 D HN 0.655 nan 8.370 nan 0.000 0.491 168 E N 2.345 122.573 120.200 0.048 0.000 2.437 168 E HA 0.321 4.662 4.350 -0.016 0.000 0.280 168 E C -1.030 175.301 176.600 -0.450 0.000 1.044 168 E CA -1.007 55.339 56.400 -0.089 0.000 0.826 168 E CB 0.444 30.151 29.700 0.011 0.000 1.358 168 E HN 0.238 nan 8.360 nan 0.000 0.459 169 L N 1.430 122.288 121.223 -0.607 0.000 2.380 169 L HA 0.502 4.833 4.340 -0.016 0.000 0.273 169 L C 0.085 176.836 176.870 -0.199 0.000 1.138 169 L CA -0.588 53.942 54.840 -0.517 0.000 0.832 169 L CB 0.936 42.719 42.059 -0.460 0.000 1.124 169 L HN 0.517 nan 8.230 nan 0.000 0.454 170 V N -0.150 119.572 119.914 -0.319 0.000 3.130 170 V HA 0.496 4.607 4.120 -0.016 0.000 0.310 170 V C -0.579 174.946 176.094 -0.948 0.000 1.158 170 V CA -1.405 60.565 62.300 -0.550 0.000 1.029 170 V CB 1.772 33.389 31.823 -0.343 0.000 1.057 170 V HN 0.753 nan 8.190 nan 0.000 0.436 171 K N 0.247 119.881 120.400 -1.277 0.000 2.485 171 K HA 0.152 4.463 4.320 -0.016 0.000 0.277 171 K C 1.182 177.598 176.600 -0.307 0.000 0.990 171 K CA 0.485 56.281 56.287 -0.818 0.000 0.994 171 K CB 0.394 32.608 32.500 -0.478 0.000 0.906 171 K HN 0.983 nan 8.250 nan 0.000 0.488 172 T N -1.752 112.751 114.554 -0.085 0.000 2.849 172 T HA -0.215 4.126 4.350 -0.016 0.000 0.270 172 T C 1.373 176.142 174.700 0.115 0.000 1.066 172 T CA 1.594 63.756 62.100 0.104 0.000 1.130 172 T CB -0.268 68.727 68.868 0.211 0.000 0.864 172 T HN 0.756 nan 8.240 nan 0.000 0.481 173 D N 1.395 121.805 120.400 0.018 0.000 2.264 173 D HA -0.030 4.601 4.640 -0.016 0.000 0.208 173 D C 1.968 178.230 176.300 -0.063 0.000 0.966 173 D CA 0.784 54.785 54.000 0.002 0.000 0.864 173 D CB -0.166 40.623 40.800 -0.017 0.000 0.933 173 D HN 0.456 nan 8.370 nan 0.000 0.499 174 K N -0.770 119.560 120.400 -0.116 0.000 2.525 174 K HA 0.075 4.386 4.320 -0.016 0.000 0.192 174 K C 1.205 177.689 176.600 -0.193 0.000 1.029 174 K CA 0.348 56.547 56.287 -0.148 0.000 1.029 174 K CB 0.509 32.914 32.500 -0.158 0.000 0.814 174 K HN 0.298 nan 8.250 nan 0.000 0.503 175 I N -1.695 118.733 120.570 -0.236 0.000 3.132 175 I HA -0.080 4.080 4.170 -0.016 0.000 0.255 175 I C 1.073 176.915 176.117 -0.459 0.000 1.118 175 I CA 0.360 61.406 61.300 -0.424 0.000 1.463 175 I CB 0.171 37.755 38.000 -0.693 0.000 1.356 175 I HN -0.028 nan 8.210 nan 0.000 0.463 176 Y N 0.841 121.096 120.300 -0.074 0.000 2.482 176 Y HA 0.354 4.896 4.550 -0.014 0.000 0.270 176 Y C 1.630 177.487 175.900 -0.071 0.000 1.152 176 Y CA 0.158 58.221 58.100 -0.061 0.000 1.292 176 Y CB -0.327 38.112 38.460 -0.034 0.000 1.070 176 Y HN 0.056 nan 8.280 nan 0.000 0.528 177 G N 0.033 108.845 108.800 0.020 0.000 3.434 177 G HA2 0.176 4.127 3.960 -0.016 0.000 0.197 177 G HA3 0.176 4.127 3.960 -0.016 0.000 0.197 177 G C -0.781 174.075 174.900 -0.074 0.000 1.559 177 G CA -0.649 44.442 45.100 -0.016 0.000 0.852 177 G HN -0.050 nan 8.290 nan 0.000 0.682 178 K N 1.026 121.382 120.400 -0.074 0.000 2.315 178 K HA 0.284 4.594 4.320 -0.016 0.000 0.291 178 K C -0.043 176.477 176.600 -0.132 0.000 1.074 178 K CA -0.100 56.130 56.287 -0.095 0.000 0.936 178 K CB -0.498 31.961 32.500 -0.068 0.000 1.049 178 K HN 0.202 nan 8.250 nan 0.000 0.471 179 I N 5.149 125.602 120.570 -0.196 0.000 2.598 179 I HA 0.011 4.172 4.170 -0.016 0.000 0.284 179 I C 0.302 176.323 176.117 -0.159 0.000 1.140 179 I CA 0.567 61.714 61.300 -0.256 0.000 1.420 179 I CB 0.407 38.108 38.000 -0.498 0.000 1.387 179 I HN 0.517 nan 8.210 nan 0.000 0.553 180 K N 6.421 126.750 120.400 -0.119 0.000 2.464 180 K HA 0.629 4.940 4.320 -0.016 0.000 0.253 180 K C -1.028 175.549 176.600 -0.038 0.000 0.933 180 K CA -1.094 55.154 56.287 -0.064 0.000 0.801 180 K CB 2.811 35.277 32.500 -0.056 0.000 1.271 180 K HN 0.364 nan 8.250 nan 0.000 0.430 181 K N 1.881 122.278 120.400 -0.004 0.000 2.525 181 K HA 0.303 4.613 4.320 -0.016 0.000 0.254 181 K C -1.066 175.549 176.600 0.025 0.000 0.934 181 K CA -0.737 55.555 56.287 0.009 0.000 0.802 181 K CB 1.707 34.226 32.500 0.032 0.000 1.295 181 K HN 0.470 nan 8.250 nan 0.000 0.433 182 R N 2.384 122.904 120.500 0.034 0.000 2.438 182 R HA 0.163 4.494 4.340 -0.016 0.000 0.287 182 R C -0.223 176.123 176.300 0.077 0.000 1.077 182 R CA -0.717 55.424 56.100 0.068 0.000 1.034 182 R CB 0.433 30.780 30.300 0.078 0.000 0.993 182 R HN 0.367 nan 8.270 nan 0.000 0.459 183 L N 4.321 125.610 121.223 0.110 0.000 2.331 183 L HA 0.300 4.630 4.340 -0.016 0.000 0.278 183 L C -0.985 175.961 176.870 0.127 0.000 1.106 183 L CA 0.301 55.180 54.840 0.065 0.000 0.824 183 L CB 0.611 42.698 42.059 0.047 0.000 1.142 183 L HN 0.440 nan 8.230 nan 0.000 0.443 184 L N 4.697 125.950 121.223 0.051 0.000 2.346 184 L HA 0.409 4.739 4.340 -0.016 0.000 0.274 184 L C -1.302 175.612 176.870 0.074 0.000 1.007 184 L CA -0.509 54.424 54.840 0.156 0.000 0.818 184 L CB 1.716 43.852 42.059 0.129 0.000 1.284 184 L HN 0.653 nan 8.230 nan 0.000 0.424 185 W N 1.816 123.132 121.300 0.026 0.000 2.347 185 W HA 0.478 5.131 4.660 -0.011 0.000 0.321 185 W C 0.627 177.258 176.519 0.187 0.000 0.971 185 W CA -0.882 56.488 57.345 0.041 0.000 1.508 185 W CB 1.176 30.547 29.460 -0.149 0.000 1.299 185 W HN 0.460 nan 8.180 nan 0.000 0.399 186 G N 2.443 111.437 108.800 0.324 0.000 2.356 186 G HA2 0.343 4.294 3.960 -0.016 0.000 0.273 186 G HA3 0.343 4.294 3.960 -0.016 0.000 0.273 186 G C 0.438 175.535 174.900 0.327 0.000 1.213 186 G CA -0.357 44.911 45.100 0.280 0.000 0.955 186 G HN 0.350 nan 8.290 nan 0.000 0.454 187 S N 2.110 117.989 115.700 0.297 0.000 2.634 187 S HA 0.374 4.835 4.470 -0.016 0.000 0.261 187 S C 0.214 174.830 174.600 0.027 0.000 1.271 187 S CA -0.688 57.585 58.200 0.121 0.000 0.985 187 S CB 1.339 64.606 63.200 0.111 0.000 0.968 187 S HN 0.740 nan 8.310 nan 0.000 0.568 188 D N -0.067 120.289 120.400 -0.072 0.000 2.294 188 D HA 0.117 4.747 4.640 -0.016 0.000 0.250 188 D C 1.132 177.401 176.300 -0.051 0.000 1.058 188 D CA -0.796 53.171 54.000 -0.055 0.000 0.950 188 D CB 1.133 41.903 40.800 -0.049 0.000 1.158 188 D HN 0.417 nan 8.370 nan 0.000 0.453 189 L N 2.214 123.392 121.223 -0.075 0.000 2.042 189 L HA -0.146 4.185 4.340 -0.016 0.000 0.210 189 L C 2.397 179.235 176.870 -0.054 0.000 1.076 189 L CA 2.485 57.266 54.840 -0.097 0.000 0.749 189 L CB -1.023 40.922 42.059 -0.190 0.000 0.893 189 L HN 0.673 nan 8.230 nan 0.000 0.432 190 A N -1.664 121.132 122.820 -0.040 0.000 1.883 190 A HA -0.240 4.070 4.320 -0.016 0.000 0.217 190 A C 2.289 179.879 177.584 0.010 0.000 1.186 190 A CA 2.464 54.500 52.037 -0.003 0.000 0.624 190 A CB -1.280 17.718 19.000 -0.003 0.000 0.822 190 A HN 0.517 nan 8.150 nan 0.000 0.444 191 T N 0.111 114.658 114.554 -0.013 0.000 2.788 191 T HA -0.152 4.188 4.350 -0.016 0.000 0.268 191 T C 1.928 176.648 174.700 0.033 0.000 1.044 191 T CA 1.813 63.912 62.100 -0.002 0.000 1.139 191 T CB -0.344 68.488 68.868 -0.061 0.000 0.867 191 T HN 0.471 nan 8.240 nan 0.000 0.454 192 M N 0.611 120.232 119.600 0.034 0.000 2.065 192 M HA -0.051 4.419 4.480 -0.016 0.000 0.259 192 M C 2.418 178.761 176.300 0.070 0.000 1.069 192 M CA 1.670 57.008 55.300 0.063 0.000 1.110 192 M CB -0.666 31.967 32.600 0.054 0.000 1.328 192 M HN 0.358 nan 8.290 nan 0.000 0.405 193 I N -0.705 119.907 120.570 0.069 0.000 2.315 193 I HA -0.161 4.000 4.170 -0.016 0.000 0.248 193 I C 2.265 178.382 176.117 -0.001 0.000 1.117 193 I CA 1.580 62.935 61.300 0.092 0.000 1.404 193 I CB -0.402 37.714 38.000 0.194 0.000 1.071 193 I HN 0.062 nan 8.210 nan 0.000 0.419 194 R N 0.166 120.662 120.500 -0.007 0.000 2.081 194 R HA -0.118 4.212 4.340 -0.016 0.000 0.235 194 R C 2.365 178.583 176.300 -0.136 0.000 1.131 194 R CA 2.011 58.070 56.100 -0.067 0.000 0.960 194 R CB -0.806 29.525 30.300 0.051 0.000 0.856 194 R HN 0.506 nan 8.270 nan 0.000 0.436 195 C N -0.328 118.961 119.300 -0.018 0.000 2.446 195 C HA -0.020 4.430 4.460 -0.016 0.000 0.277 195 C C 2.861 177.837 174.990 -0.024 0.000 1.275 195 C CA 0.636 59.685 59.018 0.051 0.000 1.727 195 C CB -0.902 26.932 27.740 0.157 0.000 2.010 195 C HN 0.611 nan 8.230 nan 0.000 0.486 196 A N 0.640 123.452 122.820 -0.013 0.000 1.877 196 A HA -0.191 4.120 4.320 -0.016 0.000 0.216 196 A C 2.289 179.791 177.584 -0.136 0.000 1.186 196 A CA 1.423 53.469 52.037 0.014 0.000 0.620 196 A CB -0.538 18.599 19.000 0.228 0.000 0.822 196 A HN 0.635 nan 8.150 nan 0.000 0.443 197 R N -0.762 119.584 120.500 -0.256 0.000 2.092 197 R HA -0.065 4.265 4.340 -0.016 0.000 0.231 197 R C 2.495 178.424 176.300 -0.619 0.000 1.119 197 R CA 1.178 56.967 56.100 -0.519 0.000 0.970 197 R CB -0.454 29.170 30.300 -1.127 0.000 0.864 197 R HN 0.535 nan 8.270 nan 0.000 0.440 198 A N 0.225 122.661 122.820 -0.640 0.000 1.873 198 A HA -0.100 4.211 4.320 -0.016 0.000 0.215 198 A C 1.371 178.532 177.584 -0.705 0.000 1.186 198 A CA 1.278 52.943 52.037 -0.621 0.000 0.616 198 A CB -0.141 18.292 19.000 -0.945 0.000 0.823 198 A HN 0.255 nan 8.150 nan 0.000 0.442 199 F N -1.407 118.399 119.950 -0.239 0.000 2.767 199 F HA 0.277 4.794 4.527 -0.016 0.000 0.323 199 F C 2.254 177.782 175.800 -0.454 0.000 1.091 199 F CA -0.399 57.448 58.000 -0.255 0.000 1.192 199 F CB -0.619 38.278 39.000 -0.171 0.000 1.056 199 F HN 0.215 nan 8.300 nan 0.000 0.571 200 G N 0.871 109.264 108.800 -0.680 0.000 2.529 200 G HA2 -0.274 3.677 3.960 -0.016 0.000 0.219 200 G HA3 -0.274 3.677 3.960 -0.016 0.000 0.219 200 G C 2.048 176.123 174.900 -1.376 0.000 1.177 200 G CA 1.235 45.389 45.100 -1.577 0.000 0.773 200 G HN 0.468 nan 8.290 nan 0.000 0.573 201 G N 0.383 108.415 108.800 -1.280 0.000 2.422 201 G HA2 -0.086 3.865 3.960 -0.016 0.000 0.218 201 G HA3 -0.086 3.865 3.960 -0.016 0.000 0.218 201 G C 1.748 176.573 174.900 -0.125 0.000 1.146 201 G CA 1.048 45.891 45.100 -0.427 0.000 0.769 201 G HN 0.425 nan 8.290 nan 0.000 0.547 202 L N 0.448 121.603 121.223 -0.114 0.000 2.017 202 L HA 0.019 4.350 4.340 -0.016 0.000 0.208 202 L C 2.686 179.563 176.870 0.012 0.000 1.073 202 L CA 1.602 56.455 54.840 0.023 0.000 0.745 202 L CB -0.395 41.732 42.059 0.113 0.000 0.894 202 L HN 0.082 nan 8.230 nan 0.000 0.432 203 M N -0.750 118.825 119.600 -0.042 0.000 2.108 203 M HA -0.210 4.261 4.480 -0.016 0.000 0.261 203 M C 2.010 178.332 176.300 0.036 0.000 1.066 203 M CA 1.494 56.788 55.300 -0.011 0.000 1.107 203 M CB -1.576 31.007 32.600 -0.030 0.000 1.356 203 M HN 0.256 nan 8.290 nan 0.000 0.406 204 D N 0.210 120.645 120.400 0.060 0.000 2.104 204 D HA -0.180 4.450 4.640 -0.016 0.000 0.194 204 D C 2.012 178.371 176.300 0.097 0.000 0.994 204 D CA 1.445 55.522 54.000 0.127 0.000 0.830 204 D CB -0.182 40.755 40.800 0.230 0.000 0.959 204 D HN 0.373 nan 8.370 nan 0.000 0.452 205 E N 0.398 120.659 120.200 0.102 0.000 2.077 205 E HA -0.098 4.243 4.350 -0.016 0.000 0.193 205 E C 2.249 178.945 176.600 0.160 0.000 0.989 205 E CA 0.692 57.172 56.400 0.133 0.000 0.800 205 E CB -0.377 29.415 29.700 0.153 0.000 0.746 205 E HN 0.241 nan 8.360 nan 0.000 0.452 206 L N 0.372 121.661 121.223 0.110 0.000 2.012 206 L HA -0.242 4.088 4.340 -0.016 0.000 0.210 206 L C 2.468 179.387 176.870 0.081 0.000 1.073 206 L CA 2.080 56.978 54.840 0.097 0.000 0.748 206 L CB -0.675 41.414 42.059 0.051 0.000 0.891 206 L HN 0.209 nan 8.230 nan 0.000 0.431 207 K N -0.946 119.485 120.400 0.051 0.000 2.148 207 K HA -0.098 4.213 4.320 -0.016 0.000 0.204 207 K C 1.714 178.312 176.600 -0.004 0.000 1.050 207 K CA 1.619 57.924 56.287 0.031 0.000 0.942 207 K CB -0.945 31.579 32.500 0.041 0.000 0.724 207 K HN -0.026 nan 8.250 nan 0.000 0.446 208 T N 0.665 115.192 114.554 -0.044 0.000 2.803 208 T HA -0.123 4.217 4.350 -0.016 0.000 0.269 208 T C 0.745 175.252 174.700 -0.322 0.000 1.052 208 T CA 1.351 63.335 62.100 -0.193 0.000 1.136 208 T CB -0.329 68.377 68.868 -0.270 0.000 0.864 208 T HN 0.409 nan 8.240 nan 0.000 0.467 209 H N -0.314 118.759 119.070 0.005 0.000 2.505 209 H HA 0.212 4.758 4.556 -0.016 0.000 0.286 209 H C 2.117 177.427 175.328 -0.029 0.000 1.072 209 H CA -0.126 55.916 56.048 -0.011 0.000 1.141 209 H CB -0.480 29.276 29.762 -0.010 0.000 1.550 209 H HN 0.543 nan 8.280 nan 0.000 0.547 210 C N -1.091 118.233 119.300 0.040 0.000 2.437 210 C HA 0.007 4.457 4.460 -0.016 0.000 0.283 210 C C 2.301 177.277 174.990 -0.024 0.000 1.424 210 C CA -0.082 58.942 59.018 0.009 0.000 1.782 210 C CB -1.378 26.372 27.740 0.016 0.000 1.833 210 C HN 0.192 nan 8.230 nan 0.000 0.532 211 V N 2.469 122.367 119.914 -0.026 0.000 2.719 211 V HA -0.089 4.021 4.120 -0.016 0.000 0.252 211 V C 2.886 178.935 176.094 -0.076 0.000 1.065 211 V CA 2.402 64.668 62.300 -0.058 0.000 1.086 211 V CB -0.804 30.988 31.823 -0.051 0.000 0.700 211 V HN 0.869 nan 8.190 nan 0.000 0.467 212 T N -3.202 111.325 114.554 -0.044 0.000 3.023 212 T HA 0.273 4.614 4.350 -0.016 0.000 0.249 212 T C 0.673 175.303 174.700 -0.118 0.000 1.050 212 T CA -0.029 62.029 62.100 -0.070 0.000 1.088 212 T CB -0.102 68.754 68.868 -0.019 0.000 0.946 212 T HN 0.209 nan 8.240 nan 0.000 0.480 213 L N 1.946 123.110 121.223 -0.099 0.000 2.418 213 L HA 0.327 4.657 4.340 -0.016 0.000 0.265 213 L C -1.499 175.187 176.870 -0.308 0.000 1.143 213 L CA -2.316 52.419 54.840 -0.174 0.000 0.809 213 L CB 1.097 43.109 42.059 -0.078 0.000 1.124 213 L HN -0.060 nan 8.230 nan 0.000 0.456 214 P HA -0.066 nan 4.420 nan 0.000 0.220 214 P C 0.153 177.248 177.300 -0.341 0.000 1.148 214 P CA 1.039 63.762 63.100 -0.628 0.000 0.803 214 P CB 0.136 31.167 31.700 -1.115 0.000 0.782 215 I N 0.581 121.017 120.570 -0.223 0.000 2.389 215 I HA 0.059 4.220 4.170 -0.016 0.000 0.295 215 I C 1.370 177.463 176.117 -0.040 0.000 1.117 215 I CA -0.094 61.182 61.300 -0.039 0.000 1.317 215 I CB 0.385 38.403 38.000 0.029 0.000 1.431 215 I HN -0.211 nan 8.210 nan 0.000 0.521 216 R N 4.118 124.632 120.500 0.024 0.000 2.310 216 R HA 0.140 4.470 4.340 -0.016 0.000 0.202 216 R C 0.161 176.515 176.300 0.090 0.000 0.933 216 R CA -0.060 56.108 56.100 0.114 0.000 1.054 216 R CB -0.585 29.930 30.300 0.357 0.000 0.985 216 R HN 0.357 nan 8.270 nan 0.000 0.489 217 V N 1.088 120.893 119.914 -0.182 0.000 2.584 217 V HA 0.119 4.230 4.120 -0.016 0.000 0.303 217 V C 1.581 177.665 176.094 -0.016 0.000 1.035 217 V CA 1.434 63.524 62.300 -0.350 0.000 1.172 217 V CB 0.396 31.947 31.823 -0.455 0.000 0.896 217 V HN 0.726 nan 8.190 nan 0.000 0.486 218 G N 3.695 112.572 108.800 0.129 0.000 2.195 218 G HA2 -0.225 3.726 3.960 -0.016 0.000 0.224 218 G HA3 -0.225 3.726 3.960 -0.016 0.000 0.224 218 G C 0.168 175.135 174.900 0.112 0.000 0.990 218 G CA 0.060 45.229 45.100 0.114 0.000 0.639 218 G HN 0.958 nan 8.290 nan 0.000 0.514 219 M N 0.342 120.026 119.600 0.139 0.000 2.252 219 M HA 0.458 4.929 4.480 -0.016 0.000 0.333 219 M C 0.040 176.385 176.300 0.074 0.000 1.111 219 M CA 0.018 55.372 55.300 0.091 0.000 1.140 219 M CB 0.583 33.243 32.600 0.101 0.000 1.538 219 M HN 0.103 nan 8.290 nan 0.000 0.448 220 N N 3.345 122.064 118.700 0.032 0.000 2.426 220 N HA 0.135 4.865 4.740 -0.016 0.000 0.257 220 N C 0.117 175.619 175.510 -0.014 0.000 1.002 220 N CA -0.332 52.731 53.050 0.022 0.000 0.942 220 N CB 1.379 39.877 38.487 0.018 0.000 1.112 220 N HN 0.937 nan 8.380 nan 0.000 0.499 221 M N 4.682 124.277 119.600 -0.009 0.000 2.073 221 M HA -0.152 4.318 4.480 -0.016 0.000 0.258 221 M C 1.136 177.396 176.300 -0.066 0.000 1.070 221 M CA 1.954 57.236 55.300 -0.029 0.000 1.103 221 M CB -0.770 31.825 32.600 -0.009 0.000 1.321 221 M HN 0.582 nan 8.290 nan 0.000 0.405 222 N N -0.306 118.333 118.700 -0.101 0.000 2.120 222 N HA -0.130 4.601 4.740 -0.016 0.000 0.188 222 N C 1.647 177.087 175.510 -0.116 0.000 1.024 222 N CA 1.693 54.654 53.050 -0.147 0.000 0.852 222 N CB -0.068 38.277 38.487 -0.236 0.000 1.003 222 N HN 0.516 nan 8.380 nan 0.000 0.424 223 E N -0.417 119.730 120.200 -0.088 0.000 2.051 223 E HA -0.067 4.274 4.350 -0.016 0.000 0.189 223 E C 0.720 177.275 176.600 -0.076 0.000 0.979 223 E CA 1.047 57.402 56.400 -0.075 0.000 0.803 223 E CB 0.173 29.843 29.700 -0.050 0.000 0.761 223 E HN 0.348 nan 8.360 nan 0.000 0.451 224 D N -0.836 119.509 120.400 -0.091 0.000 2.301 224 D HA 0.017 4.647 4.640 -0.016 0.000 0.206 224 D C 1.850 178.012 176.300 -0.229 0.000 0.979 224 D CA 0.767 54.693 54.000 -0.123 0.000 0.874 224 D CB -0.397 40.343 40.800 -0.100 0.000 0.968 224 D HN 0.212 nan 8.370 nan 0.000 0.510 225 G N 2.445 111.073 108.800 -0.287 0.000 2.529 225 G HA2 -0.248 3.703 3.960 -0.016 0.000 0.219 225 G HA3 -0.248 3.703 3.960 -0.016 0.000 0.219 225 G C -0.711 173.929 174.900 -0.432 0.000 1.177 225 G CA 0.782 45.519 45.100 -0.605 0.000 0.773 225 G HN 0.288 nan 8.290 nan 0.000 0.573 226 P HA -0.104 nan 4.420 nan 0.000 0.216 226 P C 1.841 179.173 177.300 0.052 0.000 1.157 226 P CA 1.033 64.205 63.100 0.119 0.000 0.880 226 P CB -0.092 31.669 31.700 0.101 0.000 0.791 227 I N -1.841 118.698 120.570 -0.052 0.000 2.233 227 I HA -0.174 3.987 4.170 -0.016 0.000 0.243 227 I C 2.325 178.368 176.117 -0.122 0.000 1.093 227 I CA 1.163 62.426 61.300 -0.062 0.000 1.380 227 I CB -0.581 37.380 38.000 -0.064 0.000 1.067 227 I HN -0.168 nan 8.210 nan 0.000 0.413 228 I N 0.156 120.587 120.570 -0.233 0.000 2.127 228 I HA -0.311 3.849 4.170 -0.016 0.000 0.241 228 I C 2.328 178.385 176.117 -0.100 0.000 1.075 228 I CA 1.611 62.762 61.300 -0.248 0.000 1.334 228 I CB -0.392 37.371 38.000 -0.395 0.000 1.040 228 I HN 0.074 nan 8.210 nan 0.000 0.405 229 F N 0.675 120.567 119.950 -0.096 0.000 2.134 229 F HA -0.184 4.333 4.527 -0.016 0.000 0.299 229 F C 2.622 178.084 175.800 -0.562 0.000 1.097 229 F CA 1.120 58.966 58.000 -0.257 0.000 1.264 229 F CB -1.197 37.708 39.000 -0.159 0.000 1.001 229 F HN 0.127 nan 8.300 nan 0.000 0.479 230 E N 0.933 120.969 120.200 -0.274 0.000 2.070 230 E HA -0.266 4.075 4.350 -0.016 0.000 0.197 230 E C 2.426 178.874 176.600 -0.253 0.000 1.004 230 E CA 1.294 57.460 56.400 -0.390 0.000 0.805 230 E CB -0.205 29.500 29.700 0.008 0.000 0.744 230 E HN 0.232 nan 8.360 nan 0.000 0.451 231 R N -0.329 120.086 120.500 -0.143 0.000 2.081 231 R HA -0.130 4.200 4.340 -0.016 0.000 0.235 231 R C 2.593 178.845 176.300 -0.080 0.000 1.131 231 R CA 1.647 57.684 56.100 -0.106 0.000 0.960 231 R CB -0.398 29.820 30.300 -0.136 0.000 0.856 231 R HN 0.340 nan 8.270 nan 0.000 0.436 232 H N -0.641 118.339 119.070 -0.150 0.000 2.352 232 H HA -0.096 4.451 4.556 -0.016 0.000 0.299 232 H C 2.102 177.418 175.328 -0.020 0.000 1.097 232 H CA 1.921 57.901 56.048 -0.114 0.000 1.311 232 H CB -0.273 29.358 29.762 -0.220 0.000 1.377 232 H HN 0.380 nan 8.280 nan 0.000 0.504 233 S N 1.023 116.594 115.700 -0.215 0.000 2.465 233 S HA -0.123 4.337 4.470 -0.016 0.000 0.241 233 S C 1.953 176.556 174.600 0.004 0.000 1.000 233 S CA 0.709 58.750 58.200 -0.265 0.000 0.964 233 S CB -0.224 62.558 63.200 -0.696 0.000 0.763 233 S HN 0.359 nan 8.310 nan 0.000 0.512 234 R N -0.640 119.864 120.500 0.005 0.000 2.189 234 R HA 0.129 4.460 4.340 -0.016 0.000 0.218 234 R C -0.102 176.060 176.300 -0.230 0.000 1.074 234 R CA 0.573 56.603 56.100 -0.117 0.000 0.991 234 R CB -0.134 30.030 30.300 -0.227 0.000 0.883 234 R HN 0.489 nan 8.270 nan 0.000 0.457 235 Y N -0.185 120.077 120.300 -0.064 0.000 2.354 235 Y HA 0.181 4.722 4.550 -0.015 0.000 0.322 235 Y C 1.616 177.376 175.900 -0.232 0.000 1.253 235 Y CA -0.644 57.371 58.100 -0.141 0.000 1.272 235 Y CB 0.630 38.988 38.460 -0.170 0.000 1.255 235 Y HN -0.271 nan 8.280 nan 0.000 0.500 236 R N 0.228 120.601 120.500 -0.212 0.000 2.075 236 R HA 0.010 4.340 4.340 -0.016 0.000 0.226 236 R C -0.797 175.095 176.300 -0.681 0.000 1.114 236 R CA 0.963 56.772 56.100 -0.485 0.000 0.972 236 R CB 0.102 29.957 30.300 -0.742 0.000 0.869 236 R HN 0.632 nan 8.270 nan 0.000 0.437 237 Y N 0.083 120.191 120.300 -0.320 0.000 2.393 237 Y HA 0.408 4.949 4.550 -0.016 0.000 0.341 237 Y C -0.374 175.208 175.900 -0.530 0.000 0.988 237 Y CA -0.891 57.036 58.100 -0.288 0.000 1.078 237 Y CB 1.619 40.050 38.460 -0.048 0.000 1.203 237 Y HN 0.008 nan 8.280 nan 0.000 0.453 238 H N 2.878 122.096 119.070 0.247 0.000 2.771 238 H HA 0.366 4.912 4.556 -0.016 0.000 0.361 238 H C -1.483 173.957 175.328 0.188 0.000 1.108 238 H CA -0.934 55.188 56.048 0.123 0.000 1.201 238 H CB 2.318 32.095 29.762 0.024 0.000 1.681 238 H HN 0.789 nan 8.280 nan 0.000 0.534 239 Y N 0.035 120.439 120.300 0.173 0.000 2.581 239 Y HA 0.402 4.942 4.550 -0.016 0.000 0.345 239 Y C -0.705 175.246 175.900 0.086 0.000 1.036 239 Y CA -1.215 56.951 58.100 0.111 0.000 1.042 239 Y CB 1.795 40.312 38.460 0.094 0.000 1.289 239 Y HN 0.478 nan 8.280 nan 0.000 0.471 240 D N 1.324 121.854 120.400 0.217 0.000 3.007 240 D HA 0.289 4.920 4.640 -0.016 0.000 0.363 240 D C -0.197 176.181 176.300 0.130 0.000 1.474 240 D CA -0.177 53.887 54.000 0.107 0.000 0.767 240 D CB -0.046 40.765 40.800 0.019 0.000 1.227 240 D HN 0.968 nan 8.370 nan 0.000 0.471 241 A N 1.505 124.437 122.820 0.186 0.000 2.624 241 A HA 0.224 4.534 4.320 -0.016 0.000 0.231 241 A C 0.062 177.559 177.584 -0.144 0.000 1.034 241 A CA 0.561 52.565 52.037 -0.056 0.000 0.754 241 A CB 0.042 18.898 19.000 -0.239 0.000 0.953 241 A HN 0.449 nan 8.150 nan 0.000 0.509 242 D N 1.365 121.670 120.400 -0.158 0.000 2.349 242 D HA 0.455 5.086 4.640 -0.016 0.000 0.232 242 D C -0.929 175.296 176.300 -0.124 0.000 1.071 242 D CA -0.347 53.610 54.000 -0.071 0.000 0.832 242 D CB 0.187 40.995 40.800 0.013 0.000 1.086 242 D HN 0.368 nan 8.370 nan 0.000 0.504 243 Y N 0.750 121.154 120.300 0.172 0.000 2.359 243 Y HA 0.303 4.844 4.550 -0.016 0.000 0.330 243 Y C 1.075 177.068 175.900 0.155 0.000 1.143 243 Y CA -0.367 57.852 58.100 0.198 0.000 1.318 243 Y CB 1.033 39.727 38.460 0.388 0.000 1.234 243 Y HN 0.213 nan 8.280 nan 0.000 0.522 244 S N 3.625 119.466 115.700 0.234 0.000 2.537 244 S HA 0.341 4.801 4.470 -0.016 0.000 0.275 244 S C 0.043 174.724 174.600 0.134 0.000 1.272 244 S CA -1.043 57.245 58.200 0.147 0.000 1.050 244 S CB 0.577 63.824 63.200 0.077 0.000 0.961 244 S HN 0.707 nan 8.310 nan 0.000 0.496 245 R N 0.743 121.310 120.500 0.111 0.000 3.333 245 R HA -0.190 4.140 4.340 -0.016 0.000 0.256 245 R C 0.789 177.109 176.300 0.032 0.000 1.010 245 R CA 0.513 56.642 56.100 0.049 0.000 0.680 245 R CB -1.710 28.570 30.300 -0.033 0.000 1.102 245 R HN 0.894 nan 8.270 nan 0.000 0.440 246 W N 1.701 122.967 121.300 -0.057 0.000 2.302 246 W HA -0.282 4.368 4.660 -0.017 0.000 0.320 246 W C 1.105 177.502 176.519 -0.204 0.000 1.241 246 W CA 2.361 59.632 57.345 -0.122 0.000 1.264 246 W CB -0.281 29.123 29.460 -0.092 0.000 1.154 246 W HN 0.283 nan 8.180 nan 0.000 0.483 247 D N 0.039 120.476 120.400 0.063 0.000 2.123 247 D HA -0.201 4.429 4.640 -0.016 0.000 0.196 247 D C 2.449 178.509 176.300 -0.400 0.000 0.992 247 D CA 2.633 56.586 54.000 -0.078 0.000 0.833 247 D CB -0.805 40.056 40.800 0.102 0.000 0.954 247 D HN 0.232 nan 8.370 nan 0.000 0.455 248 S N -0.501 114.814 115.700 -0.642 0.000 2.481 248 S HA -0.094 4.367 4.470 -0.016 0.000 0.231 248 S C 1.781 175.976 174.600 -0.675 0.000 0.996 248 S CA 1.414 58.884 58.200 -1.216 0.000 0.942 248 S CB -0.543 61.943 63.200 -1.190 0.000 0.768 248 S HN 0.329 nan 8.310 nan 0.000 0.520 249 T N -1.975 112.269 114.554 -0.518 0.000 3.086 249 T HA 0.221 4.561 4.350 -0.016 0.000 0.250 249 T C 0.537 174.942 174.700 -0.492 0.000 1.074 249 T CA -0.377 61.459 62.100 -0.439 0.000 0.988 249 T CB -0.157 68.473 68.868 -0.397 0.000 0.988 249 T HN 0.156 nan 8.240 nan 0.000 0.530 250 Q N 2.143 121.607 119.800 -0.561 0.000 2.364 250 Q HA 0.273 4.603 4.340 -0.016 0.000 0.267 250 Q C -0.167 175.629 176.000 -0.340 0.000 0.999 250 Q CA 0.455 55.942 55.803 -0.527 0.000 0.886 250 Q CB 0.585 29.007 28.738 -0.526 0.000 1.243 250 Q HN 0.613 nan 8.270 nan 0.000 0.415 251 Q N 1.954 121.575 119.800 -0.298 0.000 2.257 251 Q HA 0.259 4.589 4.340 -0.016 0.000 0.255 251 Q C 0.928 176.839 176.000 -0.148 0.000 0.920 251 Q CA -0.729 54.956 55.803 -0.196 0.000 0.927 251 Q CB 1.388 30.013 28.738 -0.187 0.000 1.229 251 Q HN 0.303 nan 8.270 nan 0.000 0.433 252 R N 1.304 121.751 120.500 -0.087 0.000 2.120 252 R HA -0.144 4.186 4.340 -0.016 0.000 0.234 252 R C 1.781 178.076 176.300 -0.007 0.000 1.123 252 R CA 1.335 57.420 56.100 -0.024 0.000 0.975 252 R CB -0.640 29.664 30.300 0.007 0.000 0.866 252 R HN 0.761 nan 8.270 nan 0.000 0.446 253 A N 0.655 123.450 122.820 -0.040 0.000 1.908 253 A HA -0.126 4.185 4.320 -0.016 0.000 0.218 253 A C 2.460 180.015 177.584 -0.049 0.000 1.181 253 A CA 1.666 53.678 52.037 -0.041 0.000 0.627 253 A CB -0.517 18.446 19.000 -0.062 0.000 0.818 253 A HN 0.111 nan 8.150 nan 0.000 0.445 254 V N 0.033 119.894 119.914 -0.090 0.000 2.379 254 V HA -0.204 3.907 4.120 -0.016 0.000 0.245 254 V C 2.507 178.592 176.094 -0.015 0.000 1.044 254 V CA 1.756 63.995 62.300 -0.101 0.000 1.036 254 V CB -0.742 30.966 31.823 -0.191 0.000 0.664 254 V HN 0.564 nan 8.190 nan 0.000 0.453 255 L N 0.242 121.473 121.223 0.014 0.000 2.191 255 L HA -0.140 4.190 4.340 -0.016 0.000 0.212 255 L C 2.692 179.771 176.870 0.348 0.000 1.103 255 L CA 1.332 56.305 54.840 0.221 0.000 0.769 255 L CB -0.810 41.324 42.059 0.124 0.000 0.908 255 L HN 0.362 nan 8.230 nan 0.000 0.438 256 A N 0.276 123.193 122.820 0.161 0.000 1.898 256 A HA -0.140 4.171 4.320 -0.016 0.000 0.216 256 A C 2.582 180.199 177.584 0.055 0.000 1.181 256 A CA 1.649 53.743 52.037 0.095 0.000 0.620 256 A CB -0.648 18.381 19.000 0.048 0.000 0.819 256 A HN 0.376 nan 8.150 nan 0.000 0.442 257 A N -0.130 122.713 122.820 0.037 0.000 1.902 257 A HA 0.152 4.462 4.320 -0.016 0.000 0.217 257 A C 2.492 180.091 177.584 0.025 0.000 1.181 257 A CA 2.111 54.153 52.037 0.009 0.000 0.623 257 A CB -0.978 18.009 19.000 -0.022 0.000 0.818 257 A HN 1.043 nan 8.150 nan 0.000 0.443 258 A N -0.493 122.377 122.820 0.084 0.000 1.902 258 A HA -0.014 4.296 4.320 -0.016 0.000 0.217 258 A C 2.177 179.775 177.584 0.023 0.000 1.181 258 A CA 1.425 53.534 52.037 0.120 0.000 0.623 258 A CB -0.553 18.627 19.000 0.300 0.000 0.818 258 A HN 0.465 nan 8.150 nan 0.000 0.443 259 L N -0.779 120.411 121.223 -0.054 0.000 2.093 259 L HA -0.190 4.141 4.340 -0.016 0.000 0.208 259 L C 2.670 179.479 176.870 -0.101 0.000 1.085 259 L CA 1.715 56.389 54.840 -0.277 0.000 0.755 259 L CB -0.309 41.542 42.059 -0.346 0.000 0.904 259 L HN 0.626 nan 8.230 nan 0.000 0.435 260 E N 0.658 120.840 120.200 -0.029 0.000 2.077 260 E HA -0.246 4.095 4.350 -0.016 0.000 0.193 260 E C 2.272 178.888 176.600 0.027 0.000 0.989 260 E CA 1.304 57.705 56.400 0.001 0.000 0.800 260 E CB -0.035 29.663 29.700 -0.003 0.000 0.746 260 E HN 0.487 nan 8.360 nan 0.000 0.452 261 I N 0.472 121.066 120.570 0.040 0.000 2.163 261 I HA -0.326 3.834 4.170 -0.016 0.000 0.243 261 I C 2.684 178.925 176.117 0.207 0.000 1.085 261 I CA 1.207 62.583 61.300 0.128 0.000 1.347 261 I CB -0.224 37.822 38.000 0.076 0.000 1.044 261 I HN 0.229 nan 8.210 nan 0.000 0.408 262 M N -0.233 119.410 119.600 0.071 0.000 2.108 262 M HA -0.204 4.266 4.480 -0.016 0.000 0.261 262 M C 2.343 178.803 176.300 0.266 0.000 1.066 262 M CA 1.607 56.938 55.300 0.052 0.000 1.107 262 M CB -0.338 32.039 32.600 -0.371 0.000 1.356 262 M HN 0.091 nan 8.290 nan 0.000 0.406 263 V N 0.201 120.256 119.914 0.234 0.000 2.295 263 V HA -0.291 3.820 4.120 -0.016 0.000 0.246 263 V C 2.258 178.415 176.094 0.106 0.000 1.049 263 V CA 1.913 64.352 62.300 0.230 0.000 1.024 263 V CB -0.692 31.208 31.823 0.128 0.000 0.648 263 V HN 0.457 nan 8.190 nan 0.000 0.447 264 K N -0.539 119.878 120.400 0.028 0.000 2.113 264 K HA -0.183 4.128 4.320 -0.016 0.000 0.208 264 K C 1.563 177.991 176.600 -0.287 0.000 1.047 264 K CA 1.940 58.128 56.287 -0.166 0.000 0.928 264 K CB -0.166 32.168 32.500 -0.276 0.000 0.716 264 K HN 0.462 nan 8.250 nan 0.000 0.446 265 F N 0.628 120.612 119.950 0.057 0.000 2.664 265 F HA 0.127 4.644 4.527 -0.016 0.000 0.303 265 F C 0.746 176.592 175.800 0.077 0.000 1.092 265 F CA -0.480 57.555 58.000 0.058 0.000 1.305 265 F CB 0.308 39.338 39.000 0.050 0.000 1.054 265 F HN -0.073 nan 8.300 nan 0.000 0.565 266 S N -0.656 115.167 115.700 0.205 0.000 2.614 266 S HA 0.112 4.573 4.470 -0.016 0.000 0.265 266 S C 1.545 176.197 174.600 0.087 0.000 1.303 266 S CA -0.056 58.231 58.200 0.146 0.000 1.000 266 S CB 1.330 64.584 63.200 0.091 0.000 0.935 266 S HN 0.259 nan 8.310 nan 0.000 0.551 267 S N 0.490 116.227 115.700 0.061 0.000 2.402 267 S HA -0.057 4.403 4.470 -0.016 0.000 0.229 267 S C 0.199 174.854 174.600 0.091 0.000 1.021 267 S CA 0.777 59.024 58.200 0.078 0.000 0.974 267 S CB -0.661 62.587 63.200 0.081 0.000 0.800 267 S HN 0.825 nan 8.310 nan 0.000 0.484 268 E N 1.483 121.729 120.200 0.076 0.000 3.037 268 E HA 0.376 4.716 4.350 -0.016 0.000 0.220 268 E C -2.340 174.281 176.600 0.036 0.000 1.142 268 E CA -2.058 54.396 56.400 0.091 0.000 0.888 268 E CB 1.664 31.365 29.700 0.002 0.000 1.329 268 E HN 0.178 nan 8.360 nan 0.000 0.409 269 P HA -0.288 nan 4.420 nan 0.000 0.216 269 P C 1.243 178.570 177.300 0.046 0.000 1.157 269 P CA 1.445 64.580 63.100 0.059 0.000 0.880 269 P CB 0.057 31.785 31.700 0.047 0.000 0.791 270 H N -0.853 118.167 119.070 -0.084 0.000 2.421 270 H HA -0.051 4.495 4.556 -0.015 0.000 0.298 270 H C 1.750 176.991 175.328 -0.146 0.000 1.087 270 H CA 1.229 57.217 56.048 -0.100 0.000 1.330 270 H CB -1.457 28.248 29.762 -0.095 0.000 1.388 270 H HN 0.191 nan 8.280 nan 0.000 0.526 271 L N 0.114 120.927 121.223 -0.683 0.000 2.202 271 L HA 0.204 4.535 4.340 -0.016 0.000 0.205 271 L C 3.014 179.662 176.870 -0.370 0.000 1.083 271 L CA 0.651 55.078 54.840 -0.689 0.000 0.790 271 L CB -0.390 40.969 42.059 -1.167 0.000 0.942 271 L HN 0.312 nan 8.230 nan 0.000 0.452 272 A N -0.071 122.600 122.820 -0.247 0.000 1.969 272 A HA -0.242 4.068 4.320 -0.016 0.000 0.218 272 A C 2.208 179.708 177.584 -0.140 0.000 1.169 272 A CA 1.517 53.393 52.037 -0.268 0.000 0.635 272 A CB -0.413 18.333 19.000 -0.423 0.000 0.810 272 A HN 0.368 nan 8.150 nan 0.000 0.445 273 Q N 0.248 120.000 119.800 -0.080 0.000 2.112 273 Q HA -0.151 4.179 4.340 -0.016 0.000 0.206 273 Q C 1.809 177.792 176.000 -0.028 0.000 0.987 273 Q CA 2.398 58.186 55.803 -0.025 0.000 0.858 273 Q CB -0.693 28.031 28.738 -0.023 0.000 0.905 273 Q HN 0.373 nan 8.270 nan 0.000 0.420 274 V N -0.719 119.156 119.914 -0.065 0.000 2.307 274 V HA -0.227 3.883 4.120 -0.016 0.000 0.245 274 V C 2.300 178.388 176.094 -0.011 0.000 1.045 274 V CA 1.574 63.846 62.300 -0.047 0.000 1.024 274 V CB -0.672 31.101 31.823 -0.084 0.000 0.651 274 V HN 0.261 nan 8.190 nan 0.000 0.449 275 V N 0.564 120.474 119.914 -0.007 0.000 2.287 275 V HA -0.281 3.829 4.120 -0.016 0.000 0.248 275 V C 2.773 178.904 176.094 0.063 0.000 1.053 275 V CA 2.073 64.394 62.300 0.035 0.000 1.027 275 V CB -1.328 30.500 31.823 0.007 0.000 0.646 275 V HN 0.553 nan 8.190 nan 0.000 0.447 276 A N -0.431 122.436 122.820 0.079 0.000 1.917 276 A HA -0.309 4.002 4.320 -0.016 0.000 0.219 276 A C 2.199 179.783 177.584 0.001 0.000 1.182 276 A CA 2.236 54.297 52.037 0.041 0.000 0.633 276 A CB -0.583 18.453 19.000 0.061 0.000 0.819 276 A HN 0.624 nan 8.150 nan 0.000 0.448 277 E N -0.383 119.827 120.200 0.017 0.000 2.058 277 E HA -0.202 4.139 4.350 -0.016 0.000 0.194 277 E C 1.481 178.105 176.600 0.040 0.000 0.997 277 E CA 1.329 57.742 56.400 0.022 0.000 0.801 277 E CB -0.146 29.562 29.700 0.014 0.000 0.746 277 E HN 0.557 nan 8.360 nan 0.000 0.450 278 D N 0.225 120.651 120.400 0.043 0.000 2.178 278 D HA -0.106 4.525 4.640 -0.016 0.000 0.202 278 D C 1.965 178.322 176.300 0.096 0.000 0.974 278 D CA 0.666 54.701 54.000 0.059 0.000 0.841 278 D CB -0.044 40.784 40.800 0.047 0.000 0.953 278 D HN 0.197 nan 8.370 nan 0.000 0.478 279 L N 0.015 121.294 121.223 0.093 0.000 2.156 279 L HA -0.059 4.272 4.340 -0.016 0.000 0.208 279 L C 2.376 179.372 176.870 0.209 0.000 1.095 279 L CA 0.514 55.448 54.840 0.155 0.000 0.770 279 L CB -0.146 41.928 42.059 0.025 0.000 0.914 279 L HN 0.017 nan 8.230 nan 0.000 0.439 280 L N -1.170 120.137 121.223 0.140 0.000 2.270 280 L HA 0.005 4.336 4.340 -0.016 0.000 0.210 280 L C 1.340 178.283 176.870 0.121 0.000 1.104 280 L CA -0.056 54.879 54.840 0.158 0.000 0.804 280 L CB -0.009 42.113 42.059 0.106 0.000 0.937 280 L HN 0.078 nan 8.230 nan 0.000 0.450 281 S N 0.158 115.920 115.700 0.104 0.000 2.563 281 S HA 0.068 4.528 4.470 -0.016 0.000 0.284 281 S C -2.107 172.557 174.600 0.107 0.000 1.331 281 S CA -0.972 57.281 58.200 0.089 0.000 1.047 281 S CB 0.289 63.536 63.200 0.078 0.000 0.859 281 S HN -0.020 nan 8.310 nan 0.000 0.514 282 P HA -0.017 nan 4.420 nan 0.000 0.259 282 P C -0.837 176.547 177.300 0.140 0.000 1.163 282 P CA 0.388 63.547 63.100 0.098 0.000 0.760 282 P CB 0.168 31.914 31.700 0.077 0.000 0.762 283 S N 2.098 117.900 115.700 0.171 0.000 2.499 283 S HA 0.199 4.660 4.470 -0.016 0.000 0.275 283 S C 0.222 175.003 174.600 0.301 0.000 1.257 283 S CA -0.663 57.712 58.200 0.293 0.000 1.050 283 S CB 0.391 63.719 63.200 0.213 0.000 0.937 283 S HN 0.145 nan 8.310 nan 0.000 0.490 284 V N 4.656 124.756 119.914 0.311 0.000 2.408 284 V HA 0.337 4.448 4.120 -0.016 0.000 0.267 284 V C 0.079 176.331 176.094 0.263 0.000 1.047 284 V CA -0.298 62.117 62.300 0.191 0.000 0.937 284 V CB 1.019 32.884 31.823 0.070 0.000 0.999 284 V HN 0.635 nan 8.190 nan 0.000 0.472 285 V N 4.917 124.919 119.914 0.146 0.000 2.577 285 V HA 0.474 4.585 4.120 -0.016 0.000 0.303 285 V C -0.722 175.350 176.094 -0.037 0.000 1.042 285 V CA -0.593 61.746 62.300 0.065 0.000 0.872 285 V CB 2.076 33.816 31.823 -0.139 0.000 0.998 285 V HN 0.910 nan 8.190 nan 0.000 0.423 286 D N 4.714 125.093 120.400 -0.036 0.000 2.339 286 D HA 0.197 4.827 4.640 -0.016 0.000 0.241 286 D C 0.609 176.843 176.300 -0.110 0.000 1.183 286 D CA 0.044 54.007 54.000 -0.062 0.000 0.859 286 D CB 1.785 42.574 40.800 -0.018 0.000 1.067 286 D HN 0.581 nan 8.370 nan 0.000 0.484 287 V N 2.067 121.896 119.914 -0.142 0.000 3.099 287 V HA 0.472 4.583 4.120 -0.016 0.000 0.356 287 V C 1.364 177.365 176.094 -0.154 0.000 1.364 287 V CA 0.347 62.556 62.300 -0.151 0.000 1.229 287 V CB -0.043 31.704 31.823 -0.126 0.000 1.227 287 V HN 0.715 nan 8.190 nan 0.000 0.493 288 G N 0.791 109.496 108.800 -0.158 0.000 5.229 288 G HA2 -0.422 3.528 3.960 -0.016 0.000 0.250 288 G HA3 -0.422 3.528 3.960 -0.016 0.000 0.250 288 G C 0.881 175.627 174.900 -0.256 0.000 1.380 288 G CA 0.789 45.787 45.100 -0.170 0.000 0.933 288 G HN 0.437 nan 8.290 nan 0.000 0.731 289 D N 0.325 120.538 120.400 -0.312 0.000 2.106 289 D HA 0.016 4.647 4.640 -0.016 0.000 0.191 289 D C 0.755 176.468 176.300 -0.979 0.000 0.997 289 D CA 1.677 55.340 54.000 -0.560 0.000 0.834 289 D CB -0.011 40.554 40.800 -0.391 0.000 0.956 289 D HN 0.328 nan 8.370 nan 0.000 0.448 290 F N -1.513 118.195 119.950 -0.402 0.000 2.685 290 F HA 0.240 4.765 4.527 -0.004 0.000 0.315 290 F C 0.054 175.703 175.800 -0.253 0.000 1.126 290 F CA -0.865 56.943 58.000 -0.319 0.000 0.950 290 F CB 1.754 40.517 39.000 -0.394 0.000 1.360 290 F HN -0.519 nan 8.300 nan 0.000 0.469 291 T N 3.457 118.046 114.554 0.057 0.000 2.767 291 T HA 0.711 5.051 4.350 -0.016 0.000 0.288 291 T C -0.403 174.298 174.700 0.003 0.000 0.963 291 T CA -0.321 61.777 62.100 -0.002 0.000 1.019 291 T CB 0.218 69.079 68.868 -0.012 0.000 0.923 291 T HN 0.504 nan 8.240 nan 0.000 0.468 292 I N -0.378 120.186 120.570 -0.010 0.000 3.206 292 I HA 0.853 5.014 4.170 -0.016 0.000 0.313 292 I C -0.370 175.772 176.117 0.041 0.000 1.103 292 I CA -1.020 60.285 61.300 0.010 0.000 0.985 292 I CB 2.334 40.350 38.000 0.027 0.000 1.240 292 I HN 0.401 nan 8.210 nan 0.000 0.464 293 S N 2.694 118.427 115.700 0.055 0.000 2.498 293 S HA 0.645 5.106 4.470 -0.016 0.000 0.317 293 S C -0.694 173.967 174.600 0.101 0.000 1.090 293 S CA -0.639 57.609 58.200 0.080 0.000 1.089 293 S CB 0.642 63.877 63.200 0.059 0.000 0.997 293 S HN 0.425 nan 8.310 nan 0.000 0.470 294 I N 5.795 126.450 120.570 0.141 0.000 2.390 294 I HA 0.258 4.418 4.170 -0.016 0.000 0.283 294 I C 0.557 176.751 176.117 0.130 0.000 1.016 294 I CA -0.592 60.806 61.300 0.162 0.000 1.151 294 I CB 1.062 39.219 38.000 0.262 0.000 1.293 294 I HN 0.724 nan 8.210 nan 0.000 0.458 295 N N 4.105 122.866 118.700 0.102 0.000 2.398 295 N HA 0.028 4.759 4.740 -0.016 0.000 0.188 295 N C 0.280 175.826 175.510 0.059 0.000 1.122 295 N CA 0.374 53.469 53.050 0.074 0.000 0.866 295 N CB 0.550 39.071 38.487 0.056 0.000 0.970 295 N HN 0.427 nan 8.380 nan 0.000 0.462 296 E N -0.750 119.499 120.200 0.082 0.000 2.423 296 E HA 0.590 4.931 4.350 -0.016 0.000 0.269 296 E C 0.319 176.977 176.600 0.096 0.000 0.948 296 E CA -0.280 56.151 56.400 0.052 0.000 0.802 296 E CB 1.992 31.708 29.700 0.026 0.000 1.339 296 E HN 0.207 nan 8.360 nan 0.000 0.445 297 G N 0.131 108.922 108.800 -0.016 0.000 2.828 297 G HA2 -0.234 3.716 3.960 -0.016 0.000 0.463 297 G HA3 -0.234 3.716 3.960 -0.016 0.000 0.463 297 G C -1.050 173.754 174.900 -0.160 0.000 1.394 297 G CA -0.175 44.887 45.100 -0.064 0.000 0.862 297 G HN 0.399 nan 8.290 nan 0.000 0.540 298 L N 1.453 122.538 121.223 -0.231 0.000 2.282 298 L HA 0.669 4.999 4.340 -0.016 0.000 0.288 298 L C -1.925 174.612 176.870 -0.555 0.000 1.033 298 L CA -2.089 52.478 54.840 -0.454 0.000 0.807 298 L CB 1.761 43.520 42.059 -0.501 0.000 1.209 298 L HN 0.342 nan 8.230 nan 0.000 0.423 299 P HA 0.131 nan 4.420 nan 0.000 0.263 299 P C -0.887 175.751 177.300 -1.103 0.000 1.601 299 P CA -0.234 61.756 63.100 -1.850 0.000 1.161 299 P CB 0.033 30.759 31.700 -1.622 0.000 1.730 300 S N 2.172 117.394 115.700 -0.797 0.000 2.611 300 S HA 0.328 4.788 4.470 -0.016 0.000 0.317 300 S C 1.616 176.313 174.600 0.162 0.000 1.208 300 S CA 0.470 58.625 58.200 -0.075 0.000 1.217 300 S CB -0.640 62.672 63.200 0.187 0.000 1.085 300 S HN 0.731 nan 8.310 nan 0.000 0.529 301 G N 1.635 110.520 108.800 0.142 0.000 2.480 301 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.193 301 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.193 301 G C 0.118 175.176 174.900 0.264 0.000 1.004 301 G CA -0.309 44.931 45.100 0.234 0.000 0.696 301 G HN 0.793 nan 8.290 nan 0.000 0.478 302 V N 3.246 123.311 119.914 0.252 0.000 2.752 302 V HA 0.353 4.464 4.120 -0.016 0.000 0.306 302 V C -1.341 174.914 176.094 0.269 0.000 1.099 302 V CA -0.222 62.289 62.300 0.352 0.000 1.240 302 V CB 0.971 33.002 31.823 0.348 0.000 0.887 302 V HN 0.222 nan 8.190 nan 0.000 0.499 303 P HA 0.167 nan 4.420 nan 0.000 0.268 303 P C 0.503 177.916 177.300 0.189 0.000 1.208 303 P CA 0.060 63.274 63.100 0.191 0.000 0.777 303 P CB 0.158 31.958 31.700 0.167 0.000 0.875 304 C N -0.372 119.013 119.300 0.142 0.000 4.265 304 C HA -0.168 4.283 4.460 -0.016 0.000 0.287 304 C C 2.304 177.403 174.990 0.181 0.000 1.451 304 C CA 1.248 60.331 59.018 0.110 0.000 1.966 304 C CB -3.421 24.322 27.740 0.006 0.000 1.302 304 C HN 0.702 nan 8.230 nan 0.000 0.794 305 T N 1.548 116.213 114.554 0.184 0.000 2.592 305 T HA -0.302 4.038 4.350 -0.016 0.000 0.267 305 T C 1.843 176.605 174.700 0.102 0.000 1.060 305 T CA 2.789 64.978 62.100 0.149 0.000 1.167 305 T CB -0.270 68.665 68.868 0.112 0.000 0.863 305 T HN 1.038 nan 8.240 nan 0.000 0.431 306 S N 1.189 116.931 115.700 0.071 0.000 2.368 306 S HA -0.169 4.292 4.470 -0.016 0.000 0.225 306 S C 2.065 176.643 174.600 -0.036 0.000 1.030 306 S CA 1.204 59.403 58.200 -0.003 0.000 0.999 306 S CB -0.514 62.649 63.200 -0.061 0.000 0.844 306 S HN 0.495 nan 8.310 nan 0.000 0.459 307 Q N -0.043 119.756 119.800 -0.001 0.000 2.083 307 Q HA 0.068 4.398 4.340 -0.016 0.000 0.198 307 Q C 1.771 177.845 176.000 0.123 0.000 0.969 307 Q CA 1.271 57.085 55.803 0.018 0.000 0.838 307 Q CB -0.535 28.202 28.738 -0.002 0.000 0.900 307 Q HN 0.748 nan 8.270 nan 0.000 0.436 308 W N 1.961 123.210 121.300 -0.084 0.000 2.333 308 W HA -0.172 4.478 4.660 -0.016 0.000 0.316 308 W C 1.651 178.162 176.519 -0.013 0.000 1.215 308 W CA 1.674 58.969 57.345 -0.084 0.000 1.278 308 W CB -0.863 28.528 29.460 -0.114 0.000 1.154 308 W HN 0.152 nan 8.180 nan 0.000 0.486 309 N N -0.019 118.719 118.700 0.063 0.000 2.104 309 N HA -0.164 4.567 4.740 -0.016 0.000 0.190 309 N C 1.907 177.456 175.510 0.065 0.000 1.024 309 N CA 2.229 55.278 53.050 -0.001 0.000 0.853 309 N CB -0.658 37.822 38.487 -0.011 0.000 1.008 309 N HN 0.070 nan 8.380 nan 0.000 0.424 310 S N 0.228 115.958 115.700 0.051 0.000 2.382 310 S HA -0.013 4.447 4.470 -0.016 0.000 0.228 310 S C 2.045 176.719 174.600 0.123 0.000 1.027 310 S CA 0.672 58.903 58.200 0.053 0.000 0.991 310 S CB -0.093 63.140 63.200 0.054 0.000 0.823 310 S HN 0.333 nan 8.310 nan 0.000 0.469 311 I N 1.664 122.354 120.570 0.199 0.000 2.286 311 I HA -0.137 4.024 4.170 -0.016 0.000 0.245 311 I C 2.692 178.905 176.117 0.160 0.000 1.104 311 I CA 0.912 62.366 61.300 0.255 0.000 1.397 311 I CB -0.493 37.632 38.000 0.208 0.000 1.072 311 I HN 0.250 nan 8.210 nan 0.000 0.417 312 A N 0.050 122.952 122.820 0.137 0.000 1.908 312 A HA -0.318 3.992 4.320 -0.016 0.000 0.218 312 A C 2.208 179.850 177.584 0.096 0.000 1.181 312 A CA 2.099 54.183 52.037 0.078 0.000 0.627 312 A CB -1.197 17.817 19.000 0.023 0.000 0.818 312 A HN 0.532 nan 8.150 nan 0.000 0.445 313 H N -2.947 116.114 119.070 -0.015 0.000 2.353 313 H HA -0.208 4.339 4.556 -0.016 0.000 0.300 313 H C 1.938 176.897 175.328 -0.615 0.000 1.090 313 H CA 1.455 57.342 56.048 -0.268 0.000 1.327 313 H CB -0.152 29.200 29.762 -0.684 0.000 1.383 313 H HN 0.690 nan 8.280 nan 0.000 0.508 314 W N 1.522 122.420 121.300 -0.670 0.000 2.335 314 W HA -0.212 4.439 4.660 -0.016 0.000 0.311 314 W C 1.905 178.330 176.519 -0.156 0.000 1.213 314 W CA 1.329 58.424 57.345 -0.417 0.000 1.274 314 W CB -0.908 28.536 29.460 -0.027 0.000 1.148 314 W HN 0.265 nan 8.180 nan 0.000 0.498 315 L N -0.160 121.093 121.223 0.050 0.000 1.989 315 L HA -0.282 4.048 4.340 -0.016 0.000 0.211 315 L C 2.697 179.560 176.870 -0.011 0.000 1.071 315 L CA 1.542 56.359 54.840 -0.040 0.000 0.749 315 L CB -1.146 40.869 42.059 -0.073 0.000 0.890 315 L HN -0.088 nan 8.230 nan 0.000 0.431 316 L N -1.089 120.126 121.223 -0.015 0.000 2.083 316 L HA -0.216 4.115 4.340 -0.016 0.000 0.209 316 L C 2.572 179.550 176.870 0.180 0.000 1.083 316 L CA 1.468 56.319 54.840 0.018 0.000 0.752 316 L CB -0.756 41.290 42.059 -0.022 0.000 0.899 316 L HN 0.290 nan 8.230 nan 0.000 0.433 317 T N -0.072 114.570 114.554 0.146 0.000 2.770 317 T HA -0.114 4.226 4.350 -0.016 0.000 0.263 317 T C 1.981 176.775 174.700 0.156 0.000 1.039 317 T CA 0.993 63.194 62.100 0.169 0.000 1.142 317 T CB -0.191 68.718 68.868 0.069 0.000 0.868 317 T HN 0.156 nan 8.240 nan 0.000 0.435 318 L N 0.496 121.803 121.223 0.139 0.000 2.012 318 L HA -0.178 4.153 4.340 -0.016 0.000 0.210 318 L C 2.917 179.900 176.870 0.188 0.000 1.073 318 L CA 1.199 56.169 54.840 0.217 0.000 0.748 318 L CB -0.620 41.568 42.059 0.214 0.000 0.891 318 L HN 0.405 nan 8.230 nan 0.000 0.431 319 C N -0.685 118.708 119.300 0.156 0.000 2.432 319 C HA -0.176 4.275 4.460 -0.016 0.000 0.277 319 C C 3.114 178.268 174.990 0.273 0.000 1.249 319 C CA 0.720 59.839 59.018 0.170 0.000 1.725 319 C CB -1.073 26.711 27.740 0.072 0.000 2.028 319 C HN 0.648 nan 8.230 nan 0.000 0.477 320 A N 0.341 123.372 122.820 0.351 0.000 1.877 320 A HA -0.126 4.184 4.320 -0.016 0.000 0.216 320 A C 2.109 179.774 177.584 0.136 0.000 1.186 320 A CA 1.612 53.775 52.037 0.210 0.000 0.620 320 A CB -0.688 18.403 19.000 0.151 0.000 0.822 320 A HN 0.619 nan 8.150 nan 0.000 0.443 321 L N -0.672 120.661 121.223 0.183 0.000 2.093 321 L HA -0.147 4.184 4.340 -0.016 0.000 0.208 321 L C 2.912 179.866 176.870 0.141 0.000 1.085 321 L CA 1.429 56.374 54.840 0.175 0.000 0.755 321 L CB -0.495 41.718 42.059 0.258 0.000 0.904 321 L HN 0.523 nan 8.230 nan 0.000 0.435 322 S N -0.176 115.614 115.700 0.149 0.000 2.368 322 S HA -0.210 4.251 4.470 -0.016 0.000 0.225 322 S C 1.872 176.526 174.600 0.090 0.000 1.030 322 S CA 1.439 59.709 58.200 0.118 0.000 0.999 322 S CB -0.098 63.172 63.200 0.116 0.000 0.844 322 S HN 0.425 nan 8.310 nan 0.000 0.459 323 E N 0.158 120.415 120.200 0.096 0.000 2.150 323 E HA -0.083 4.257 4.350 -0.016 0.000 0.193 323 E C 2.125 178.746 176.600 0.035 0.000 0.985 323 E CA 1.500 57.942 56.400 0.070 0.000 0.814 323 E CB -0.114 29.641 29.700 0.092 0.000 0.752 323 E HN 0.673 nan 8.360 nan 0.000 0.466 324 V N -1.131 118.799 119.914 0.027 0.000 3.235 324 V HA 0.005 4.116 4.120 -0.016 0.000 0.259 324 V C 2.018 178.118 176.094 0.011 0.000 1.133 324 V CA 1.461 63.763 62.300 0.002 0.000 1.128 324 V CB -0.162 31.648 31.823 -0.022 0.000 0.757 324 V HN 0.194 nan 8.190 nan 0.000 0.469 325 T N -3.535 111.038 114.554 0.032 0.000 3.022 325 T HA 0.162 4.502 4.350 -0.016 0.000 0.250 325 T C 1.107 175.827 174.700 0.034 0.000 1.060 325 T CA 0.490 62.609 62.100 0.032 0.000 1.013 325 T CB -0.529 68.369 68.868 0.050 0.000 0.982 325 T HN 0.541 nan 8.240 nan 0.000 0.508 326 N N 0.721 119.443 118.700 0.037 0.000 2.721 326 N HA -0.136 4.594 4.740 -0.016 0.000 0.249 326 N C -0.930 174.605 175.510 0.043 0.000 1.072 326 N CA 0.380 53.452 53.050 0.037 0.000 0.710 326 N CB -2.053 36.450 38.487 0.026 0.000 0.993 326 N HN 0.693 nan 8.380 nan 0.000 0.547 327 L N 0.076 121.332 121.223 0.056 0.000 2.342 327 L HA 0.492 4.823 4.340 -0.016 0.000 0.271 327 L C 0.842 177.754 176.870 0.070 0.000 1.008 327 L CA -0.922 53.954 54.840 0.061 0.000 0.818 327 L CB 1.733 43.833 42.059 0.069 0.000 1.296 327 L HN 0.272 nan 8.230 nan 0.000 0.427 328 S N 0.982 116.720 115.700 0.064 0.000 2.568 328 S HA 0.154 4.614 4.470 -0.016 0.000 0.282 328 S C -1.940 172.713 174.600 0.088 0.000 1.338 328 S CA -0.869 57.370 58.200 0.066 0.000 1.045 328 S CB 0.734 63.966 63.200 0.053 0.000 0.873 328 S HN 0.435 nan 8.310 nan 0.000 0.516 329 P HA -0.107 nan 4.420 nan 0.000 0.217 329 P C 0.725 178.101 177.300 0.126 0.000 1.148 329 P CA 1.247 64.421 63.100 0.123 0.000 0.828 329 P CB -0.022 31.733 31.700 0.092 0.000 0.783 330 D N -0.984 119.470 120.400 0.090 0.000 2.117 330 D HA -0.102 4.529 4.640 -0.016 0.000 0.197 330 D C 1.933 178.284 176.300 0.084 0.000 0.987 330 D CA 0.998 55.047 54.000 0.082 0.000 0.829 330 D CB -0.584 40.250 40.800 0.058 0.000 0.961 330 D HN 0.202 nan 8.370 nan 0.000 0.460 331 I N 0.585 121.204 120.570 0.081 0.000 2.353 331 I HA -0.183 3.978 4.170 -0.016 0.000 0.248 331 I C 2.100 178.274 176.117 0.095 0.000 1.119 331 I CA 0.304 61.650 61.300 0.077 0.000 1.417 331 I CB -0.000 38.041 38.000 0.068 0.000 1.078 331 I HN -0.020 nan 8.210 nan 0.000 0.421 332 I N 0.581 121.227 120.570 0.127 0.000 2.099 332 I HA -0.313 3.848 4.170 -0.016 0.000 0.239 332 I C 2.635 178.831 176.117 0.131 0.000 1.066 332 I CA 1.707 63.108 61.300 0.168 0.000 1.324 332 I CB -1.360 36.791 38.000 0.252 0.000 1.037 332 I HN 0.297 nan 8.210 nan 0.000 0.401 333 Q N 1.220 121.117 119.800 0.162 0.000 2.096 333 Q HA -0.137 4.194 4.340 -0.016 0.000 0.204 333 Q C 2.166 178.164 176.000 -0.004 0.000 0.982 333 Q CA 2.391 58.253 55.803 0.099 0.000 0.850 333 Q CB -0.414 28.445 28.738 0.202 0.000 0.901 333 Q HN 0.494 nan 8.270 nan 0.000 0.422 334 A N -0.185 122.660 122.820 0.043 0.000 2.121 334 A HA -0.083 4.227 4.320 -0.016 0.000 0.218 334 A C 1.282 178.899 177.584 0.055 0.000 1.154 334 A CA 1.393 53.454 52.037 0.039 0.000 0.679 334 A CB -0.147 18.882 19.000 0.047 0.000 0.795 334 A HN 0.463 nan 8.150 nan 0.000 0.458 335 N N -0.509 118.226 118.700 0.057 0.000 2.238 335 N HA 0.155 4.885 4.740 -0.016 0.000 0.235 335 N C -0.834 174.747 175.510 0.119 0.000 1.209 335 N CA 0.185 53.312 53.050 0.129 0.000 0.879 335 N CB 0.911 39.464 38.487 0.109 0.000 1.136 335 N HN 0.263 nan 8.380 nan 0.000 0.517 336 S N 0.479 116.073 115.700 -0.176 0.000 2.661 336 S HA 0.622 5.083 4.470 -0.016 0.000 0.285 336 S C -1.133 172.748 174.600 -1.200 0.000 1.138 336 S CA -0.570 57.236 58.200 -0.658 0.000 0.855 336 S CB 2.626 65.484 63.200 -0.569 0.000 1.136 336 S HN 0.097 nan 8.310 nan 0.000 0.484 337 L N 1.912 122.255 121.223 -1.466 0.000 2.438 337 L HA 0.706 5.036 4.340 -0.016 0.000 0.270 337 L C -2.089 174.170 176.870 -1.020 0.000 0.972 337 L CA -0.256 53.807 54.840 -1.296 0.000 0.831 337 L CB 0.958 42.225 42.059 -1.320 0.000 1.273 337 L HN 0.567 nan 8.230 nan 0.000 0.405 338 F N 1.872 121.423 119.950 -0.666 0.000 2.492 338 F HA 0.720 5.238 4.527 -0.015 0.000 0.327 338 F C 0.343 175.644 175.800 -0.831 0.000 1.079 338 F CA -0.937 56.595 58.000 -0.780 0.000 0.967 338 F CB 2.228 40.609 39.000 -1.033 0.000 1.169 338 F HN 0.297 nan 8.300 nan 0.000 0.472 339 S N 2.274 117.564 115.700 -0.684 0.000 2.605 339 S HA 0.755 5.215 4.470 -0.016 0.000 0.308 339 S C -1.437 172.649 174.600 -0.857 0.000 1.113 339 S CA -0.462 57.285 58.200 -0.756 0.000 1.049 339 S CB 0.559 63.206 63.200 -0.922 0.000 1.001 339 S HN 0.314 nan 8.310 nan 0.000 0.480 340 F N 2.019 121.908 119.950 -0.101 0.000 2.551 340 F HA 0.529 5.047 4.527 -0.016 0.000 0.316 340 F C -0.599 175.349 175.800 0.246 0.000 1.089 340 F CA -1.081 56.905 58.000 -0.023 0.000 0.915 340 F CB 1.233 40.051 39.000 -0.304 0.000 1.186 340 F HN 0.531 nan 8.300 nan 0.000 0.456 341 Y N 1.849 122.324 120.300 0.292 0.000 2.541 341 Y HA 0.512 5.052 4.550 -0.016 0.000 0.350 341 Y C 0.399 176.287 175.900 -0.021 0.000 1.075 341 Y CA -0.246 57.904 58.100 0.083 0.000 1.302 341 Y CB 0.854 39.246 38.460 -0.113 0.000 1.094 341 Y HN 0.879 nan 8.280 nan 0.000 0.579 342 G N 3.877 112.710 108.800 0.054 0.000 2.565 342 G HA2 -0.433 3.517 3.960 -0.016 0.000 0.295 342 G HA3 -0.433 3.517 3.960 -0.016 0.000 0.295 342 G C 0.877 175.588 174.900 -0.314 0.000 1.165 342 G CA 0.809 45.861 45.100 -0.080 0.000 0.977 342 G HN 0.681 nan 8.290 nan 0.000 0.546 343 D N 1.329 121.410 120.400 -0.532 0.000 2.317 343 D HA 0.082 4.712 4.640 -0.016 0.000 0.211 343 D C 0.671 176.914 176.300 -0.096 0.000 0.966 343 D CA 1.095 54.572 54.000 -0.871 0.000 0.876 343 D CB -0.289 40.164 40.800 -0.579 0.000 0.927 343 D HN 0.377 nan 8.370 nan 0.000 0.519 344 D N 1.065 121.499 120.400 0.055 0.000 2.350 344 D HA 0.158 4.789 4.640 -0.016 0.000 0.249 344 D C -0.054 176.475 176.300 0.381 0.000 1.119 344 D CA 0.029 54.138 54.000 0.182 0.000 0.886 344 D CB 0.880 41.662 40.800 -0.031 0.000 1.195 344 D HN 0.475 nan 8.370 nan 0.000 0.437 345 E N 2.159 122.608 120.200 0.416 0.000 2.383 345 E HA 0.597 4.937 4.350 -0.016 0.000 0.275 345 E C -1.051 175.615 176.600 0.110 0.000 0.918 345 E CA -0.885 55.689 56.400 0.290 0.000 0.764 345 E CB 1.385 31.289 29.700 0.340 0.000 1.252 345 E HN 0.291 nan 8.360 nan 0.000 0.449 346 I N 1.960 122.387 120.570 -0.238 0.000 2.499 346 I HA 0.318 4.478 4.170 -0.016 0.000 0.288 346 I C -1.123 174.803 176.117 -0.318 0.000 1.048 346 I CA -1.247 59.847 61.300 -0.342 0.000 1.062 346 I CB 2.195 39.816 38.000 -0.631 0.000 1.238 346 I HN 0.377 nan 8.210 nan 0.000 0.426 347 V N 5.010 124.711 119.914 -0.355 0.000 2.384 347 V HA 0.431 4.541 4.120 -0.016 0.000 0.287 347 V C -0.094 175.904 176.094 -0.161 0.000 1.020 347 V CA -0.319 61.813 62.300 -0.281 0.000 0.850 347 V CB 1.683 33.106 31.823 -0.667 0.000 0.987 347 V HN 0.751 nan 8.190 nan 0.000 0.436 348 S N 3.077 118.747 115.700 -0.050 0.000 2.482 348 S HA 0.812 5.273 4.470 -0.016 0.000 0.303 348 S C -0.224 174.224 174.600 -0.254 0.000 1.091 348 S CA -0.561 57.589 58.200 -0.085 0.000 1.057 348 S CB 2.024 65.281 63.200 0.095 0.000 1.031 348 S HN 0.830 nan 8.310 nan 0.000 0.485 349 T N 0.362 114.872 114.554 -0.072 0.000 2.853 349 T HA 0.333 4.673 4.350 -0.016 0.000 0.311 349 T C -0.838 174.015 174.700 0.255 0.000 1.307 349 T CA -0.549 61.593 62.100 0.071 0.000 1.019 349 T CB 1.470 70.422 68.868 0.139 0.000 1.264 349 T HN 0.424 nan 8.240 nan 0.000 0.497 350 D N 1.542 122.119 120.400 0.294 0.000 2.350 350 D HA 0.247 4.878 4.640 -0.016 0.000 0.213 350 D C 0.541 177.030 176.300 0.315 0.000 1.031 350 D CA 0.357 54.498 54.000 0.234 0.000 0.861 350 D CB 0.274 41.153 40.800 0.132 0.000 0.926 350 D HN 0.513 nan 8.370 nan 0.000 0.520 351 I N 1.501 122.233 120.570 0.270 0.000 2.416 351 I HA 0.029 4.190 4.170 -0.016 0.000 0.288 351 I C 0.894 177.045 176.117 0.057 0.000 1.051 351 I CA -0.346 61.057 61.300 0.171 0.000 1.375 351 I CB 0.928 39.002 38.000 0.123 0.000 1.407 351 I HN -0.432 nan 8.210 nan 0.000 0.516 352 K N 6.978 127.358 120.400 -0.033 0.000 2.436 352 K HA 0.283 4.594 4.320 -0.016 0.000 0.282 352 K C -0.881 175.582 176.600 -0.229 0.000 1.044 352 K CA 0.038 56.128 56.287 -0.328 0.000 1.028 352 K CB 0.383 32.794 32.500 -0.147 0.000 0.919 352 K HN 0.485 nan 8.250 nan 0.000 0.474 353 L N 2.671 123.707 121.223 -0.312 0.000 2.334 353 L HA 0.289 4.620 4.340 -0.016 0.000 0.273 353 L C 0.114 176.893 176.870 -0.152 0.000 1.013 353 L CA -0.848 53.897 54.840 -0.158 0.000 0.816 353 L CB 1.560 43.559 42.059 -0.100 0.000 1.278 353 L HN 0.607 nan 8.230 nan 0.000 0.431 354 D N 2.658 122.996 120.400 -0.103 0.000 2.313 354 D HA 0.196 4.827 4.640 -0.016 0.000 0.239 354 D C -1.946 174.294 176.300 -0.101 0.000 1.142 354 D CA -1.612 52.334 54.000 -0.091 0.000 0.847 354 D CB 2.293 43.054 40.800 -0.066 0.000 1.082 354 D HN 0.216 nan 8.370 nan 0.000 0.480 355 P HA -0.101 nan 4.420 nan 0.000 0.216 355 P C 0.919 178.155 177.300 -0.107 0.000 1.153 355 P CA 1.012 64.042 63.100 -0.117 0.000 0.848 355 P CB 0.433 32.081 31.700 -0.087 0.000 0.787 356 E N 0.156 120.308 120.200 -0.081 0.000 2.072 356 E HA -0.156 4.184 4.350 -0.016 0.000 0.191 356 E C 1.934 178.488 176.600 -0.077 0.000 0.985 356 E CA 1.082 57.440 56.400 -0.071 0.000 0.801 356 E CB -0.346 29.322 29.700 -0.053 0.000 0.750 356 E HN 0.328 nan 8.360 nan 0.000 0.452 357 K N 0.631 120.986 120.400 -0.076 0.000 2.057 357 K HA -0.137 4.174 4.320 -0.016 0.000 0.206 357 K C 2.183 178.723 176.600 -0.101 0.000 1.050 357 K CA 0.676 56.917 56.287 -0.078 0.000 0.935 357 K CB -0.149 32.313 32.500 -0.063 0.000 0.715 357 K HN -0.013 nan 8.250 nan 0.000 0.439 358 L N 1.263 122.418 121.223 -0.113 0.000 2.017 358 L HA -0.187 4.144 4.340 -0.016 0.000 0.208 358 L C 1.961 178.743 176.870 -0.146 0.000 1.073 358 L CA 1.967 56.725 54.840 -0.138 0.000 0.745 358 L CB -0.873 41.075 42.059 -0.185 0.000 0.894 358 L HN 0.139 nan 8.230 nan 0.000 0.432 359 T N 0.040 114.512 114.554 -0.138 0.000 2.635 359 T HA -0.257 4.083 4.350 -0.016 0.000 0.267 359 T C 1.876 176.515 174.700 -0.101 0.000 1.040 359 T CA 1.760 63.795 62.100 -0.108 0.000 1.156 359 T CB -0.694 68.117 68.868 -0.094 0.000 0.863 359 T HN 0.546 nan 8.240 nan 0.000 0.430 360 A N 1.283 124.040 122.820 -0.104 0.000 1.933 360 A HA -0.101 4.210 4.320 -0.016 0.000 0.218 360 A C 2.186 179.673 177.584 -0.161 0.000 1.175 360 A CA 1.998 53.971 52.037 -0.106 0.000 0.628 360 A CB -0.485 18.464 19.000 -0.085 0.000 0.814 360 A HN 0.355 nan 8.150 nan 0.000 0.444 361 K N 0.252 120.524 120.400 -0.214 0.000 2.026 361 K HA -0.003 4.307 4.320 -0.016 0.000 0.208 361 K C 1.706 177.923 176.600 -0.639 0.000 1.048 361 K CA 1.506 57.560 56.287 -0.388 0.000 0.929 361 K CB -0.702 31.590 32.500 -0.346 0.000 0.713 361 K HN 0.450 nan 8.250 nan 0.000 0.439 362 L N 0.539 121.526 121.223 -0.394 0.000 2.079 362 L HA -0.190 4.141 4.340 -0.016 0.000 0.210 362 L C 2.332 179.125 176.870 -0.129 0.000 1.081 362 L CA 1.556 56.252 54.840 -0.239 0.000 0.752 362 L CB -0.375 41.715 42.059 0.052 0.000 0.896 362 L HN 0.158 nan 8.230 nan 0.000 0.433 363 K N -0.226 120.110 120.400 -0.107 0.000 2.097 363 K HA -0.209 4.102 4.320 -0.016 0.000 0.205 363 K C 2.044 178.605 176.600 -0.065 0.000 1.050 363 K CA 1.156 57.407 56.287 -0.061 0.000 0.938 363 K CB -0.120 32.349 32.500 -0.052 0.000 0.718 363 K HN 0.311 nan 8.250 nan 0.000 0.442 364 E N 0.267 120.400 120.200 -0.112 0.000 2.153 364 E HA -0.193 4.148 4.350 -0.016 0.000 0.194 364 E C 1.187 177.836 176.600 0.082 0.000 0.988 364 E CA 1.025 57.396 56.400 -0.048 0.000 0.811 364 E CB 0.082 29.732 29.700 -0.082 0.000 0.746 364 E HN 0.309 nan 8.360 nan 0.000 0.466 365 Y N -0.476 119.776 120.300 -0.079 0.000 2.616 365 Y HA 0.109 4.650 4.550 -0.016 0.000 0.296 365 Y C 1.876 177.677 175.900 -0.164 0.000 1.154 365 Y CA 0.867 58.894 58.100 -0.121 0.000 1.325 365 Y CB -0.187 38.191 38.460 -0.138 0.000 1.007 365 Y HN 0.267 nan 8.280 nan 0.000 0.542 366 G N -0.264 108.540 108.800 0.006 0.000 2.176 366 G HA2 -0.269 3.681 3.960 -0.016 0.000 0.253 366 G HA3 -0.269 3.681 3.960 -0.016 0.000 0.253 366 G C 0.193 175.018 174.900 -0.124 0.000 0.979 366 G CA 0.134 45.187 45.100 -0.077 0.000 0.641 366 G HN 0.270 nan 8.290 nan 0.000 0.530 367 L N 0.046 121.207 121.223 -0.104 0.000 2.453 367 L HA 0.449 4.779 4.340 -0.016 0.000 0.261 367 L C 0.804 177.701 176.870 0.046 0.000 1.179 367 L CA -0.168 54.610 54.840 -0.104 0.000 0.813 367 L CB 0.562 42.554 42.059 -0.112 0.000 1.110 367 L HN -0.043 nan 8.230 nan 0.000 0.466 368 K N 2.511 123.001 120.400 0.151 0.000 2.682 368 K HA 0.314 4.625 4.320 -0.016 0.000 0.189 368 K C -2.511 174.196 176.600 0.178 0.000 1.062 368 K CA -1.565 54.798 56.287 0.127 0.000 0.997 368 K CB 0.858 33.395 32.500 0.060 0.000 1.405 368 K HN 0.285 nan 8.250 nan 0.000 0.588 369 P HA -0.002 nan 4.420 nan 0.000 0.271 369 P C -0.261 176.992 177.300 -0.080 0.000 1.218 369 P CA 0.185 63.225 63.100 -0.100 0.000 0.780 369 P CB 0.799 32.445 31.700 -0.089 0.000 0.901 370 T N -0.405 114.078 114.554 -0.119 0.000 2.893 370 T HA 0.571 4.911 4.350 -0.016 0.000 0.293 370 T C -0.181 174.483 174.700 -0.060 0.000 1.027 370 T CA -1.130 60.933 62.100 -0.061 0.000 0.988 370 T CB 1.848 70.699 68.868 -0.028 0.000 1.043 370 T HN 0.442 nan 8.240 nan 0.000 0.461 371 R N 1.942 122.420 120.500 -0.037 0.000 2.490 371 R HA 0.458 4.789 4.340 -0.016 0.000 0.278 371 R C -2.576 173.716 176.300 -0.012 0.000 1.069 371 R CA -1.402 54.683 56.100 -0.024 0.000 1.080 371 R CB -0.372 29.916 30.300 -0.020 0.000 1.030 371 R HN 0.333 nan 8.270 nan 0.000 0.491 372 P HA -0.023 nan 4.420 nan 0.000 0.243 372 P C -1.111 176.190 177.300 0.002 0.000 1.134 372 P CA 0.587 63.687 63.100 0.001 0.000 1.109 372 P CB -0.198 31.506 31.700 0.005 0.000 1.140 373 D N 1.975 122.377 120.400 0.003 0.000 2.924 373 D HA -0.225 4.406 4.640 -0.016 0.000 0.212 373 D C 0.558 176.860 176.300 0.003 0.000 1.221 373 D CA 1.329 55.332 54.000 0.005 0.000 0.596 373 D CB -0.586 40.221 40.800 0.011 0.000 1.012 373 D HN 0.353 nan 8.370 nan 0.000 0.398 374 K N 0.253 120.653 120.400 -0.000 0.000 3.239 374 K HA 0.115 4.425 4.320 -0.016 0.000 0.204 374 K C -0.636 175.961 176.600 -0.005 0.000 1.126 374 K CA -0.407 55.880 56.287 -0.001 0.000 0.948 374 K CB 0.406 32.906 32.500 -0.000 0.000 0.818 374 K HN 0.088 nan 8.250 nan 0.000 0.480 375 T N -0.815 113.736 114.554 -0.005 0.000 2.867 375 T HA 0.097 4.437 4.350 -0.016 0.000 0.297 375 T C 0.513 175.207 174.700 -0.010 0.000 0.989 375 T CA -0.144 61.951 62.100 -0.009 0.000 1.159 375 T CB 1.487 70.350 68.868 -0.007 0.000 0.928 375 T HN 0.452 nan 8.240 nan 0.000 0.538 376 E N 1.534 121.726 120.200 -0.014 0.000 1.872 376 E HA 0.225 4.566 4.350 -0.016 0.000 0.230 376 E C 0.930 177.518 176.600 -0.019 0.000 1.070 376 E CA 0.674 57.066 56.400 -0.015 0.000 1.469 376 E CB -0.215 29.478 29.700 -0.012 0.000 4.011 376 E HN 0.763 nan 8.360 nan 0.000 0.938 377 G N -0.030 108.756 108.800 -0.023 0.000 3.551 377 G HA2 0.429 4.379 3.960 -0.016 0.000 0.174 377 G HA3 0.429 4.379 3.960 -0.016 0.000 0.174 377 G C -2.375 172.503 174.900 -0.037 0.000 1.280 377 G CA -0.190 44.893 45.100 -0.029 0.000 1.236 377 G HN 0.047 nan 8.290 nan 0.000 0.731 378 P HA 0.409 nan 4.420 nan 0.000 0.278 378 P C 0.280 177.545 177.300 -0.057 0.000 1.238 378 P CA -0.614 62.453 63.100 -0.055 0.000 0.794 378 P CB 1.062 32.731 31.700 -0.052 0.000 0.955 379 L N 0.651 121.824 121.223 -0.083 0.000 2.482 379 L HA 0.340 4.670 4.340 -0.016 0.000 0.273 379 L C -0.610 176.227 176.870 -0.055 0.000 1.228 379 L CA -0.517 54.274 54.840 -0.082 0.000 0.827 379 L CB 0.230 42.200 42.059 -0.148 0.000 1.099 379 L HN -0.003 nan 8.230 nan 0.000 0.494 380 V N 4.194 124.105 119.914 -0.005 0.000 2.370 380 V HA 0.371 4.481 4.120 -0.016 0.000 0.279 380 V C 0.396 176.543 176.094 0.088 0.000 1.029 380 V CA -0.231 62.088 62.300 0.030 0.000 0.870 380 V CB 1.221 33.067 31.823 0.038 0.000 0.984 380 V HN 0.591 nan 8.190 nan 0.000 0.451 381 I N 4.005 124.627 120.570 0.086 0.000 2.315 381 I HA 0.342 4.502 4.170 -0.016 0.000 0.291 381 I C 0.535 176.762 176.117 0.182 0.000 1.006 381 I CA 0.511 61.910 61.300 0.165 0.000 1.265 381 I CB 1.613 39.678 38.000 0.110 0.000 1.387 381 I HN 0.631 nan 8.210 nan 0.000 0.475 382 S N 3.993 119.831 115.700 0.231 0.000 2.651 382 S HA 0.375 4.835 4.470 -0.016 0.000 0.291 382 S C 0.435 175.206 174.600 0.285 0.000 1.141 382 S CA -0.548 57.783 58.200 0.218 0.000 1.027 382 S CB 1.078 64.386 63.200 0.179 0.000 1.043 382 S HN 0.663 nan 8.310 nan 0.000 0.530 383 E N 1.060 121.395 120.200 0.225 0.000 2.499 383 E HA 0.195 4.535 4.350 -0.016 0.000 0.199 383 E C -1.133 175.597 176.600 0.217 0.000 1.016 383 E CA -0.033 56.474 56.400 0.177 0.000 0.933 383 E CB 0.504 30.248 29.700 0.074 0.000 1.050 383 E HN 0.395 nan 8.360 nan 0.000 0.462 384 D N 0.711 121.253 120.400 0.238 0.000 2.855 384 D HA 0.070 4.700 4.640 -0.016 0.000 0.241 384 D C 0.099 176.386 176.300 -0.023 0.000 1.277 384 D CA -0.540 53.536 54.000 0.125 0.000 0.918 384 D CB 1.868 42.720 40.800 0.088 0.000 1.462 384 D HN -0.036 nan 8.370 nan 0.000 0.559 385 L N 3.869 124.931 121.223 -0.268 0.000 2.217 385 L HA 0.159 4.489 4.340 -0.016 0.000 0.211 385 L C 0.452 177.227 176.870 -0.159 0.000 1.107 385 L CA 0.899 55.425 54.840 -0.525 0.000 0.783 385 L CB -0.435 41.133 42.059 -0.817 0.000 0.919 385 L HN 0.400 nan 8.230 nan 0.000 0.442 386 N N 0.878 119.615 118.700 0.062 0.000 2.365 386 N HA 0.111 4.841 4.740 -0.016 0.000 0.265 386 N C 1.100 176.572 175.510 -0.063 0.000 1.288 386 N CA 1.271 54.331 53.050 0.016 0.000 0.869 386 N CB 0.480 38.964 38.487 -0.006 0.000 1.071 386 N HN 0.502 nan 8.380 nan 0.000 0.480 387 G N 1.231 109.964 108.800 -0.112 0.000 2.259 387 G HA2 -0.253 3.698 3.960 -0.016 0.000 0.217 387 G HA3 -0.253 3.698 3.960 -0.016 0.000 0.217 387 G C 0.067 174.900 174.900 -0.113 0.000 1.001 387 G CA -0.442 44.598 45.100 -0.099 0.000 0.627 387 G HN 0.438 nan 8.290 nan 0.000 0.501 388 L N 2.184 123.317 121.223 -0.150 0.000 2.467 388 L HA 0.592 4.923 4.340 -0.016 0.000 0.270 388 L C 1.256 178.014 176.870 -0.188 0.000 1.205 388 L CA 1.219 55.966 54.840 -0.156 0.000 0.828 388 L CB 1.169 43.104 42.059 -0.206 0.000 1.101 388 L HN 0.517 nan 8.230 nan 0.000 0.479 389 T N -0.558 113.930 114.554 -0.110 0.000 2.887 389 T HA 0.717 5.057 4.350 -0.016 0.000 0.288 389 T C -0.925 173.813 174.700 0.063 0.000 1.021 389 T CA -0.629 61.432 62.100 -0.066 0.000 1.000 389 T CB 1.397 70.242 68.868 -0.040 0.000 1.034 389 T HN 0.275 nan 8.240 nan 0.000 0.467 390 F N 3.512 123.389 119.950 -0.122 0.000 2.604 390 F HA 0.499 5.017 4.527 -0.015 0.000 0.316 390 F C -0.101 175.689 175.800 -0.016 0.000 1.136 390 F CA -1.692 56.280 58.000 -0.047 0.000 0.989 390 F CB 1.228 40.230 39.000 0.003 0.000 1.258 390 F HN 0.796 nan 8.300 nan 0.000 0.451 391 L N 6.193 127.085 121.223 -0.552 0.000 3.737 391 L HA -0.367 3.964 4.340 -0.016 0.000 0.418 391 L C 0.831 177.587 176.870 -0.190 0.000 1.216 391 L CA 1.090 55.660 54.840 -0.449 0.000 0.915 391 L CB -1.395 40.364 42.059 -0.501 0.000 1.834 391 L HN 0.900 nan 8.230 nan 0.000 0.943 392 R N -2.980 117.447 120.500 -0.121 0.000 3.963 392 R HA -0.173 4.157 4.340 -0.016 0.000 0.394 392 R C 0.257 176.539 176.300 -0.031 0.000 1.131 392 R CA 1.261 57.326 56.100 -0.059 0.000 1.059 392 R CB -0.803 29.468 30.300 -0.048 0.000 1.614 392 R HN 0.361 nan 8.270 nan 0.000 0.546 393 R N 0.224 120.709 120.500 -0.024 0.000 2.460 393 R HA 0.340 4.670 4.340 -0.016 0.000 0.303 393 R C -0.381 175.864 176.300 -0.092 0.000 0.968 393 R CA -0.264 55.821 56.100 -0.024 0.000 0.889 393 R CB 1.414 31.738 30.300 0.040 0.000 1.123 393 R HN -0.061 nan 8.270 nan 0.000 0.455 394 T N 2.483 116.954 114.554 -0.138 0.000 2.761 394 T HA 0.189 4.529 4.350 -0.016 0.000 0.296 394 T C -0.051 174.444 174.700 -0.343 0.000 0.934 394 T CA -0.509 61.468 62.100 -0.205 0.000 1.091 394 T CB 0.681 69.446 68.868 -0.171 0.000 0.896 394 T HN 0.156 nan 8.240 nan 0.000 0.515 395 V N 5.371 125.027 119.914 -0.430 0.000 2.479 395 V HA 0.254 4.365 4.120 -0.016 0.000 0.281 395 V C 0.651 176.532 176.094 -0.355 0.000 1.031 395 V CA 0.035 61.989 62.300 -0.578 0.000 1.038 395 V CB 0.305 31.651 31.823 -0.794 0.000 0.981 395 V HN 0.990 nan 8.190 nan 0.000 0.478 396 T N 5.130 119.410 114.554 -0.456 0.000 2.893 396 T HA 0.591 4.932 4.350 -0.016 0.000 0.293 396 T C -0.481 173.904 174.700 -0.526 0.000 1.027 396 T CA -0.778 60.991 62.100 -0.551 0.000 0.988 396 T CB 1.985 70.283 68.868 -0.951 0.000 1.043 396 T HN 0.597 nan 8.240 nan 0.000 0.461 397 R N 2.633 122.754 120.500 -0.631 0.000 2.393 397 R HA 0.625 4.956 4.340 -0.016 0.000 0.310 397 R C -0.929 175.185 176.300 -0.310 0.000 0.968 397 R CA -0.599 54.968 56.100 -0.889 0.000 0.867 397 R CB 0.464 29.832 30.300 -1.552 0.000 1.124 397 R HN 0.851 nan 8.270 nan 0.000 0.450 398 D N 3.238 123.581 120.400 -0.096 0.000 2.758 398 D HA 0.433 5.064 4.640 -0.016 0.000 0.279 398 D C -1.969 174.315 176.300 -0.026 0.000 1.111 398 D CA -1.784 52.222 54.000 0.011 0.000 1.109 398 D CB 0.391 41.300 40.800 0.182 0.000 1.428 398 D HN 0.274 nan 8.370 nan 0.000 0.586 399 P HA 0.012 nan 4.420 nan 0.000 0.218 399 P C 0.998 178.318 177.300 0.033 0.000 1.148 399 P CA 2.358 65.467 63.100 0.015 0.000 0.822 399 P CB 0.008 31.727 31.700 0.033 0.000 0.784 400 A N -1.747 121.123 122.820 0.085 0.000 2.132 400 A HA 0.488 4.798 4.320 -0.016 0.000 0.213 400 A C 1.224 178.864 177.584 0.093 0.000 1.154 400 A CA 1.286 53.390 52.037 0.112 0.000 0.753 400 A CB -0.472 18.706 19.000 0.298 0.000 0.826 400 A HN 0.349 nan 8.150 nan 0.000 0.469 401 G N -2.641 106.198 108.800 0.065 0.000 2.332 401 G HA2 0.220 4.171 3.960 -0.016 0.000 0.265 401 G HA3 0.220 4.171 3.960 -0.016 0.000 0.265 401 G C -1.585 173.367 174.900 0.088 0.000 1.329 401 G CA -0.660 44.492 45.100 0.088 0.000 0.949 401 G HN 0.304 nan 8.290 nan 0.000 0.476 402 W N 0.479 121.922 121.300 0.237 0.000 2.449 402 W HA 0.766 5.416 4.660 -0.016 0.000 0.331 402 W C 0.120 176.897 176.519 0.429 0.000 1.119 402 W CA -0.044 57.469 57.345 0.280 0.000 1.240 402 W CB 1.426 31.014 29.460 0.213 0.000 1.251 402 W HN 0.669 nan 8.180 nan 0.000 0.576 403 F N -0.051 120.126 119.950 0.378 0.000 2.741 403 F HA 0.787 5.304 4.527 -0.016 0.000 0.311 403 F C -0.500 175.458 175.800 0.263 0.000 1.149 403 F CA -2.307 55.858 58.000 0.276 0.000 0.930 403 F CB 0.504 39.531 39.000 0.044 0.000 1.312 403 F HN 0.457 nan 8.300 nan 0.000 0.450 404 G N 1.411 110.370 108.800 0.265 0.000 2.368 404 G HA2 0.580 4.531 3.960 -0.016 0.000 0.320 404 G HA3 0.580 4.531 3.960 -0.016 0.000 0.320 404 G C -1.676 173.223 174.900 -0.002 0.000 1.158 404 G CA -1.129 44.002 45.100 0.051 0.000 0.912 404 G HN 0.852 nan 8.290 nan 0.000 0.456 405 K N 2.149 122.446 120.400 -0.171 0.000 2.235 405 K HA 0.568 4.879 4.320 -0.016 0.000 0.266 405 K C -0.542 176.035 176.600 -0.039 0.000 0.980 405 K CA -1.021 55.190 56.287 -0.126 0.000 0.849 405 K CB 2.390 34.658 32.500 -0.388 0.000 1.098 405 K HN 0.300 nan 8.250 nan 0.000 0.445 406 L N 2.366 123.640 121.223 0.084 0.000 2.455 406 L HA 0.062 4.393 4.340 -0.016 0.000 0.272 406 L C -0.065 176.914 176.870 0.182 0.000 1.174 406 L CA 0.490 55.400 54.840 0.117 0.000 0.869 406 L CB 0.231 42.366 42.059 0.126 0.000 1.130 406 L HN 0.681 nan 8.230 nan 0.000 0.474 407 E N 3.014 123.256 120.200 0.070 0.000 2.608 407 E HA -0.132 4.209 4.350 -0.016 0.000 0.259 407 E C 0.790 177.351 176.600 -0.065 0.000 0.951 407 E CA 0.602 57.008 56.400 0.010 0.000 0.945 407 E CB 0.491 30.177 29.700 -0.025 0.000 0.916 407 E HN 0.695 nan 8.360 nan 0.000 0.477 408 Q N 1.443 121.079 119.800 -0.273 0.000 2.152 408 Q HA -0.242 4.089 4.340 -0.016 0.000 0.206 408 Q C 2.174 178.132 176.000 -0.069 0.000 0.985 408 Q CA 1.824 57.345 55.803 -0.469 0.000 0.863 408 Q CB -0.110 28.123 28.738 -0.841 0.000 0.904 408 Q HN 0.658 nan 8.270 nan 0.000 0.422 409 S N -0.366 115.290 115.700 -0.073 0.000 2.402 409 S HA -0.102 4.359 4.470 -0.016 0.000 0.229 409 S C 2.036 176.609 174.600 -0.044 0.000 1.021 409 S CA 1.310 59.477 58.200 -0.055 0.000 0.974 409 S CB -0.145 62.977 63.200 -0.130 0.000 0.800 409 S HN 0.157 nan 8.310 nan 0.000 0.484 410 S N 1.873 117.558 115.700 -0.025 0.000 2.368 410 S HA 0.154 4.615 4.470 -0.016 0.000 0.224 410 S C 1.764 176.420 174.600 0.093 0.000 1.029 410 S CA 1.246 59.456 58.200 0.016 0.000 0.988 410 S CB -0.485 62.730 63.200 0.025 0.000 0.838 410 S HN 0.537 nan 8.310 nan 0.000 0.462 411 I N 1.361 122.010 120.570 0.132 0.000 2.179 411 I HA -0.169 3.992 4.170 -0.016 0.000 0.242 411 I C 2.167 178.387 176.117 0.172 0.000 1.088 411 I CA 1.077 62.493 61.300 0.193 0.000 1.357 411 I CB -0.343 37.846 38.000 0.315 0.000 1.051 411 I HN 0.225 nan 8.210 nan 0.000 0.409 412 L N 0.153 121.496 121.223 0.200 0.000 2.046 412 L HA -0.235 4.096 4.340 -0.016 0.000 0.208 412 L C 2.814 179.833 176.870 0.247 0.000 1.077 412 L CA 1.432 56.390 54.840 0.197 0.000 0.747 412 L CB -0.496 41.706 42.059 0.238 0.000 0.896 412 L HN 0.187 nan 8.230 nan 0.000 0.432 413 R N -0.274 120.359 120.500 0.221 0.000 2.113 413 R HA -0.238 4.092 4.340 -0.016 0.000 0.244 413 R C 2.202 178.727 176.300 0.376 0.000 1.142 413 R CA 1.777 58.063 56.100 0.310 0.000 0.953 413 R CB -0.216 30.183 30.300 0.166 0.000 0.860 413 R HN 0.470 nan 8.270 nan 0.000 0.438 414 Q N -0.746 119.203 119.800 0.249 0.000 2.488 414 Q HA -0.044 4.287 4.340 -0.016 0.000 0.211 414 Q C 1.698 177.772 176.000 0.123 0.000 0.967 414 Q CA 0.500 56.439 55.803 0.228 0.000 0.926 414 Q CB 0.219 29.066 28.738 0.183 0.000 0.992 414 Q HN 0.296 nan 8.270 nan 0.000 0.506 415 M N -1.213 118.396 119.600 0.014 0.000 2.236 415 M HA -0.083 4.387 4.480 -0.016 0.000 0.266 415 M C 1.042 177.137 176.300 -0.342 0.000 1.070 415 M CA 1.576 56.729 55.300 -0.245 0.000 1.137 415 M CB -0.396 31.897 32.600 -0.511 0.000 1.378 415 M HN 0.241 nan 8.290 nan 0.000 0.426 416 Y N -2.732 117.554 120.300 -0.022 0.000 2.509 416 Y HA 0.049 4.589 4.550 -0.016 0.000 0.270 416 Y C 0.174 175.841 175.900 -0.390 0.000 1.103 416 Y CA -0.323 57.635 58.100 -0.236 0.000 1.278 416 Y CB 0.104 38.365 38.460 -0.332 0.000 1.087 416 Y HN 0.090 nan 8.280 nan 0.000 0.542 417 W N -0.618 120.845 121.300 0.271 0.000 2.666 417 W HA 0.580 5.231 4.660 -0.016 0.000 0.334 417 W C -0.105 176.586 176.519 0.286 0.000 1.051 417 W CA -0.777 56.752 57.345 0.306 0.000 1.224 417 W CB 1.800 31.454 29.460 0.323 0.000 1.405 417 W HN -0.478 nan 8.180 nan 0.000 0.513 418 T N 1.752 116.637 114.554 0.552 0.000 2.883 418 T HA 0.565 4.906 4.350 -0.016 0.000 0.301 418 T C -0.600 174.274 174.700 0.290 0.000 1.158 418 T CA -0.812 61.487 62.100 0.332 0.000 1.007 418 T CB 1.066 70.034 68.868 0.167 0.000 1.186 418 T HN 0.410 nan 8.240 nan 0.000 0.499 419 R N 0.718 121.262 120.500 0.073 0.000 2.500 419 R HA 0.721 5.052 4.340 -0.016 0.000 0.275 419 R C 0.489 176.765 176.300 -0.041 0.000 1.051 419 R CA -0.218 55.841 56.100 -0.069 0.000 1.088 419 R CB 1.253 31.438 30.300 -0.192 0.000 1.063 419 R HN 0.821 nan 8.270 nan 0.000 0.511 420 G N 1.153 109.974 108.800 0.035 0.000 2.578 420 G HA2 0.361 4.312 3.960 -0.016 0.000 0.302 420 G HA3 0.361 4.312 3.960 -0.016 0.000 0.302 420 G C -2.835 172.136 174.900 0.118 0.000 1.243 420 G CA -0.729 44.324 45.100 -0.078 0.000 0.843 420 G HN 0.424 nan 8.290 nan 0.000 0.486 421 P HA 0.259 nan 4.420 nan 0.000 0.276 421 P C -0.803 176.747 177.300 0.417 0.000 1.261 421 P CA -0.613 62.614 63.100 0.211 0.000 0.800 421 P CB 0.636 32.409 31.700 0.122 0.000 1.066 422 N N 0.914 119.775 118.700 0.268 0.000 2.497 422 N HA 0.119 4.850 4.740 -0.016 0.000 0.268 422 N C 0.362 176.055 175.510 0.305 0.000 1.171 422 N CA 0.326 53.520 53.050 0.240 0.000 0.948 422 N CB -0.174 38.389 38.487 0.126 0.000 1.069 422 N HN 0.685 nan 8.380 nan 0.000 0.460 423 H N -2.098 116.946 119.070 -0.044 0.000 2.933 423 H HA 0.415 4.963 4.556 -0.015 0.000 0.310 423 H C -0.587 174.621 175.328 -0.199 0.000 1.351 423 H CA -0.813 55.152 56.048 -0.139 0.000 1.137 423 H CB 1.399 30.954 29.762 -0.345 0.000 1.853 423 H HN 0.315 nan 8.280 nan 0.000 0.539 424 E N -0.681 119.307 120.200 -0.353 0.000 2.562 424 E HA 0.039 4.380 4.350 -0.016 0.000 0.214 424 E C -0.642 175.733 176.600 -0.374 0.000 0.979 424 E CA 0.080 56.274 56.400 -0.344 0.000 1.002 424 E CB 0.836 30.439 29.700 -0.162 0.000 1.048 424 E HN 0.383 nan 8.360 nan 0.000 0.488 425 D N 0.845 120.961 120.400 -0.473 0.000 2.438 425 D HA 0.154 4.785 4.640 -0.016 0.000 0.257 425 D C -2.149 174.026 176.300 -0.209 0.000 1.148 425 D CA -2.381 51.483 54.000 -0.227 0.000 0.902 425 D CB 1.415 42.197 40.800 -0.030 0.000 1.062 425 D HN -0.183 nan 8.370 nan 0.000 0.518 426 P HA -0.078 nan 4.420 nan 0.000 0.228 426 P C 1.137 178.630 177.300 0.322 0.000 1.151 426 P CA 0.651 63.810 63.100 0.098 0.000 0.770 426 P CB 0.204 31.948 31.700 0.072 0.000 0.786 427 S N -2.228 113.592 115.700 0.199 0.000 2.562 427 S HA 0.005 4.466 4.470 -0.016 0.000 0.221 427 S C 0.883 175.591 174.600 0.181 0.000 0.975 427 S CA 0.025 58.333 58.200 0.180 0.000 0.918 427 S CB -0.621 62.655 63.200 0.127 0.000 0.772 427 S HN -0.014 nan 8.310 nan 0.000 0.531 428 E N 2.908 123.251 120.200 0.238 0.000 2.343 428 E HA 0.368 4.709 4.350 -0.016 0.000 0.269 428 E C -0.054 176.806 176.600 0.433 0.000 1.047 428 E CA -0.013 56.574 56.400 0.311 0.000 0.874 428 E CB 1.107 31.018 29.700 0.353 0.000 1.033 428 E HN 0.434 nan 8.360 nan 0.000 0.409 429 T N 1.524 116.287 114.554 0.348 0.000 2.875 429 T HA 0.462 4.803 4.350 -0.016 0.000 0.284 429 T C 0.273 175.093 174.700 0.201 0.000 0.995 429 T CA -0.998 61.264 62.100 0.270 0.000 1.060 429 T CB 0.880 69.820 68.868 0.119 0.000 0.967 429 T HN 0.397 nan 8.240 nan 0.000 0.476 430 M N 3.657 123.306 119.600 0.082 0.000 2.240 430 M HA 0.425 4.896 4.480 -0.016 0.000 0.333 430 M C -0.095 176.091 176.300 -0.190 0.000 1.110 430 M CA -1.642 53.480 55.300 -0.297 0.000 1.173 430 M CB -0.233 32.208 32.600 -0.265 0.000 1.458 430 M HN 0.750 nan 8.290 nan 0.000 0.458 431 I N 1.681 122.100 120.570 -0.252 0.000 2.945 431 I HA 0.482 4.643 4.170 -0.016 0.000 0.292 431 I C -2.068 174.003 176.117 -0.078 0.000 1.093 431 I CA -2.070 59.150 61.300 -0.133 0.000 1.336 431 I CB -0.284 37.637 38.000 -0.133 0.000 1.435 431 I HN 0.496 nan 8.210 nan 0.000 0.593 432 P HA 0.066 nan 4.420 nan 0.000 0.263 432 P C -1.000 176.308 177.300 0.013 0.000 1.195 432 P CA 0.620 63.711 63.100 -0.016 0.000 0.762 432 P CB 0.142 31.828 31.700 -0.023 0.000 0.799 433 H N 1.485 120.507 119.070 -0.080 0.000 2.806 433 H HA 0.159 4.706 4.556 -0.015 0.000 0.367 433 H C 1.024 176.312 175.328 -0.068 0.000 1.136 433 H CA -0.224 55.776 56.048 -0.080 0.000 1.178 433 H CB 2.187 31.891 29.762 -0.098 0.000 1.718 433 H HN 0.365 nan 8.280 nan 0.000 0.540 434 S N 2.960 118.440 115.700 -0.367 0.000 2.400 434 S HA -0.207 4.254 4.470 -0.016 0.000 0.232 434 S C 1.566 176.155 174.600 -0.018 0.000 1.025 434 S CA 1.509 59.600 58.200 -0.181 0.000 0.993 434 S CB 0.078 63.136 63.200 -0.235 0.000 0.808 434 S HN 0.588 nan 8.310 nan 0.000 0.478 435 Q N 1.212 121.137 119.800 0.209 0.000 2.224 435 Q HA 0.147 4.477 4.340 -0.016 0.000 0.203 435 Q C 2.158 178.199 176.000 0.069 0.000 0.970 435 Q CA 1.266 57.163 55.803 0.157 0.000 0.865 435 Q CB -0.388 28.469 28.738 0.198 0.000 0.922 435 Q HN 0.604 nan 8.270 nan 0.000 0.445 436 R N 0.199 120.752 120.500 0.088 0.000 2.073 436 R HA -0.061 4.269 4.340 -0.016 0.000 0.234 436 R C -0.982 175.293 176.300 -0.042 0.000 1.134 436 R CA 1.619 57.729 56.100 0.016 0.000 0.952 436 R CB -1.396 28.917 30.300 0.022 0.000 0.850 436 R HN 0.255 nan 8.270 nan 0.000 0.433 437 P HA -0.085 nan 4.420 nan 0.000 0.219 437 P C 0.952 178.134 177.300 -0.197 0.000 1.146 437 P CA 1.267 64.253 63.100 -0.190 0.000 0.808 437 P CB -0.013 31.510 31.700 -0.295 0.000 0.779 438 I N -0.820 119.669 120.570 -0.135 0.000 2.233 438 I HA -0.233 3.927 4.170 -0.016 0.000 0.243 438 I C 2.730 178.804 176.117 -0.072 0.000 1.093 438 I CA 1.395 62.630 61.300 -0.108 0.000 1.380 438 I CB -0.570 37.383 38.000 -0.079 0.000 1.067 438 I HN -0.039 nan 8.210 nan 0.000 0.413 439 Q N 0.576 120.350 119.800 -0.043 0.000 2.084 439 Q HA -0.232 4.099 4.340 -0.016 0.000 0.202 439 Q C 2.283 178.286 176.000 0.004 0.000 0.978 439 Q CA 1.570 57.367 55.803 -0.011 0.000 0.844 439 Q CB 0.054 28.800 28.738 0.013 0.000 0.898 439 Q HN 0.311 nan 8.270 nan 0.000 0.426 440 L N 0.326 121.537 121.223 -0.020 0.000 2.046 440 L HA -0.172 4.158 4.340 -0.016 0.000 0.208 440 L C 2.412 179.288 176.870 0.011 0.000 1.077 440 L CA 1.675 56.504 54.840 -0.019 0.000 0.747 440 L CB -1.044 40.981 42.059 -0.056 0.000 0.896 440 L HN 0.416 nan 8.230 nan 0.000 0.432 441 M N -0.529 119.070 119.600 -0.001 0.000 2.080 441 M HA -0.205 4.266 4.480 -0.016 0.000 0.260 441 M C 2.593 178.987 176.300 0.156 0.000 1.068 441 M CA 2.197 57.543 55.300 0.076 0.000 1.109 441 M CB -0.569 32.058 32.600 0.045 0.000 1.342 441 M HN 0.349 nan 8.290 nan 0.000 0.405 442 S N -0.373 115.379 115.700 0.087 0.000 2.402 442 S HA -0.113 4.348 4.470 -0.016 0.000 0.229 442 S C 1.951 176.749 174.600 0.331 0.000 1.021 442 S CA 1.293 59.571 58.200 0.129 0.000 0.974 442 S CB -0.974 62.102 63.200 -0.207 0.000 0.800 442 S HN 0.625 nan 8.310 nan 0.000 0.484 443 L N 0.473 121.825 121.223 0.214 0.000 2.093 443 L HA 0.033 4.363 4.340 -0.016 0.000 0.208 443 L C 2.659 179.665 176.870 0.227 0.000 1.085 443 L CA 0.980 55.950 54.840 0.216 0.000 0.755 443 L CB -0.523 41.610 42.059 0.123 0.000 0.904 443 L HN 0.325 nan 8.230 nan 0.000 0.435 444 L N -0.493 120.844 121.223 0.190 0.000 2.046 444 L HA -0.160 4.170 4.340 -0.016 0.000 0.208 444 L C 2.646 179.788 176.870 0.453 0.000 1.077 444 L CA 1.390 56.358 54.840 0.214 0.000 0.747 444 L CB -1.028 41.122 42.059 0.153 0.000 0.896 444 L HN 0.332 nan 8.230 nan 0.000 0.432 445 G N -0.581 108.501 108.800 0.470 0.000 2.446 445 G HA2 -0.251 3.700 3.960 -0.016 0.000 0.217 445 G HA3 -0.251 3.700 3.960 -0.016 0.000 0.217 445 G C 1.428 176.562 174.900 0.389 0.000 1.168 445 G CA 0.538 45.946 45.100 0.514 0.000 0.771 445 G HN 0.320 nan 8.290 nan 0.000 0.551 446 E N 0.865 121.293 120.200 0.379 0.000 2.072 446 E HA -0.067 4.274 4.350 -0.016 0.000 0.191 446 E C 2.934 179.800 176.600 0.444 0.000 0.985 446 E CA 1.001 57.580 56.400 0.297 0.000 0.801 446 E CB -0.461 29.411 29.700 0.285 0.000 0.750 446 E HN 0.396 nan 8.360 nan 0.000 0.452 447 A N 1.598 124.725 122.820 0.511 0.000 1.969 447 A HA -0.022 4.289 4.320 -0.016 0.000 0.218 447 A C 2.416 180.443 177.584 0.739 0.000 1.169 447 A CA 1.598 54.047 52.037 0.686 0.000 0.635 447 A CB -0.441 18.782 19.000 0.371 0.000 0.810 447 A HN 0.251 nan 8.150 nan 0.000 0.445 448 A N -0.219 122.986 122.820 0.642 0.000 2.024 448 A HA -0.035 4.276 4.320 -0.016 0.000 0.220 448 A C 1.979 179.790 177.584 0.378 0.000 1.164 448 A CA 1.353 53.635 52.037 0.409 0.000 0.643 448 A CB -0.526 18.613 19.000 0.231 0.000 0.806 448 A HN 0.490 nan 8.150 nan 0.000 0.451 449 L N -0.785 120.648 121.223 0.348 0.000 2.478 449 L HA -0.009 4.321 4.340 -0.016 0.000 0.223 449 L C 1.314 178.301 176.870 0.194 0.000 1.140 449 L CA 0.114 55.113 54.840 0.264 0.000 0.842 449 L CB -0.507 41.648 42.059 0.160 0.000 0.953 449 L HN 0.490 nan 8.230 nan 0.000 0.452 450 H N -0.593 118.651 119.070 0.289 0.000 2.584 450 H HA 0.235 4.782 4.556 -0.016 0.000 0.299 450 H C 0.422 175.872 175.328 0.202 0.000 1.548 450 H CA -0.126 56.045 56.048 0.204 0.000 1.544 450 H CB 0.301 30.135 29.762 0.121 0.000 1.732 450 H HN 0.019 nan 8.280 nan 0.000 0.813 451 G N 0.098 109.090 108.800 0.321 0.000 2.630 451 G HA2 -0.010 3.940 3.960 -0.016 0.000 0.236 451 G HA3 -0.010 3.940 3.960 -0.016 0.000 0.236 451 G C -1.645 173.393 174.900 0.229 0.000 1.248 451 G CA -0.762 44.464 45.100 0.210 0.000 0.844 451 G HN 0.364 nan 8.290 nan 0.000 0.588 452 P HA -0.075 nan 4.420 nan 0.000 0.220 452 P C 1.940 179.346 177.300 0.176 0.000 1.148 452 P CA 1.661 64.837 63.100 0.127 0.000 0.803 452 P CB 0.208 31.932 31.700 0.039 0.000 0.782 453 A N -0.915 121.999 122.820 0.158 0.000 1.855 453 A HA -0.195 4.115 4.320 -0.016 0.000 0.215 453 A C 2.081 179.770 177.584 0.175 0.000 1.191 453 A CA 1.324 53.446 52.037 0.141 0.000 0.613 453 A CB -1.784 17.291 19.000 0.125 0.000 0.829 453 A HN 0.146 nan 8.150 nan 0.000 0.442 454 F N -1.120 118.889 119.950 0.098 0.000 2.186 454 F HA -0.143 4.374 4.527 -0.016 0.000 0.299 454 F C 2.075 177.934 175.800 0.099 0.000 1.090 454 F CA 1.542 59.584 58.000 0.070 0.000 1.307 454 F CB -0.463 38.564 39.000 0.044 0.000 1.019 454 F HN 0.381 nan 8.300 nan 0.000 0.489 455 Y N -0.148 120.195 120.300 0.072 0.000 2.224 455 Y HA -0.222 4.319 4.550 -0.016 0.000 0.289 455 Y C 2.842 178.683 175.900 -0.098 0.000 1.146 455 Y CA 1.870 59.965 58.100 -0.008 0.000 1.182 455 Y CB -0.846 37.663 38.460 0.083 0.000 0.983 455 Y HN 0.140 nan 8.280 nan 0.000 0.524 456 S N -0.371 115.329 115.700 0.000 0.000 2.383 456 S HA -0.202 4.258 4.470 -0.016 0.000 0.227 456 S C 2.175 176.667 174.600 -0.180 0.000 1.026 456 S CA 1.517 59.671 58.200 -0.077 0.000 0.981 456 S CB -0.398 62.806 63.200 0.007 0.000 0.818 456 S HN 0.549 nan 8.310 nan 0.000 0.472 457 K N 0.432 120.705 120.400 -0.212 0.000 2.002 457 K HA -0.063 4.248 4.320 -0.016 0.000 0.209 457 K C 1.929 178.315 176.600 -0.355 0.000 1.048 457 K CA 1.669 57.804 56.287 -0.252 0.000 0.930 457 K CB -0.236 32.109 32.500 -0.257 0.000 0.714 457 K HN 0.324 nan 8.250 nan 0.000 0.438 458 I N 1.350 121.594 120.570 -0.544 0.000 2.226 458 I HA -0.210 3.951 4.170 -0.016 0.000 0.245 458 I C 2.240 178.121 176.117 -0.393 0.000 1.100 458 I CA 1.213 62.215 61.300 -0.496 0.000 1.374 458 I CB -1.367 36.291 38.000 -0.569 0.000 1.057 458 I HN 0.144 nan 8.210 nan 0.000 0.413 459 S N 1.033 116.460 115.700 -0.455 0.000 2.365 459 S HA -0.229 4.231 4.470 -0.016 0.000 0.225 459 S C 1.963 176.423 174.600 -0.234 0.000 1.039 459 S CA 1.542 59.519 58.200 -0.372 0.000 1.033 459 S CB -0.254 62.711 63.200 -0.392 0.000 0.887 459 S HN 0.444 nan 8.310 nan 0.000 0.447 460 K N 0.797 121.076 120.400 -0.201 0.000 2.063 460 K HA -0.020 4.291 4.320 -0.016 0.000 0.208 460 K C 2.031 178.548 176.600 -0.139 0.000 1.048 460 K CA 1.068 57.270 56.287 -0.141 0.000 0.928 460 K CB -0.355 32.079 32.500 -0.111 0.000 0.713 460 K HN 0.288 nan 8.250 nan 0.000 0.442 461 L N 0.266 121.382 121.223 -0.178 0.000 2.027 461 L HA -0.179 4.152 4.340 -0.016 0.000 0.206 461 L C 2.316 179.077 176.870 -0.182 0.000 1.074 461 L CA 0.810 55.532 54.840 -0.197 0.000 0.745 461 L CB -0.570 41.317 42.059 -0.288 0.000 0.898 461 L HN -0.022 nan 8.230 nan 0.000 0.433 462 V N 0.461 120.266 119.914 -0.182 0.000 2.231 462 V HA -0.353 3.758 4.120 -0.016 0.000 0.248 462 V C 2.356 178.394 176.094 -0.093 0.000 1.054 462 V CA 2.397 64.615 62.300 -0.137 0.000 1.015 462 V CB -0.392 31.350 31.823 -0.136 0.000 0.638 462 V HN 0.409 nan 8.190 nan 0.000 0.444 463 I N 0.180 120.695 120.570 -0.091 0.000 2.226 463 I HA -0.221 3.940 4.170 -0.016 0.000 0.245 463 I C 2.381 178.469 176.117 -0.048 0.000 1.100 463 I CA 1.942 63.208 61.300 -0.057 0.000 1.374 463 I CB -0.393 37.568 38.000 -0.065 0.000 1.057 463 I HN 0.218 nan 8.210 nan 0.000 0.413 464 A N 0.052 122.834 122.820 -0.063 0.000 1.933 464 A HA -0.276 4.034 4.320 -0.016 0.000 0.218 464 A C 2.359 179.915 177.584 -0.047 0.000 1.175 464 A CA 1.956 53.963 52.037 -0.050 0.000 0.628 464 A CB -0.857 18.112 19.000 -0.052 0.000 0.814 464 A HN 0.668 nan 8.150 nan 0.000 0.444 465 E N -0.064 120.096 120.200 -0.067 0.000 2.031 465 E HA -0.167 4.173 4.350 -0.016 0.000 0.193 465 E C 1.927 178.506 176.600 -0.035 0.000 0.994 465 E CA 1.296 57.660 56.400 -0.059 0.000 0.800 465 E CB -0.220 29.428 29.700 -0.086 0.000 0.752 465 E HN 0.617 nan 8.360 nan 0.000 0.447 466 L N 0.644 121.850 121.223 -0.029 0.000 2.156 466 L HA -0.114 4.217 4.340 -0.016 0.000 0.208 466 L C 2.780 179.652 176.870 0.004 0.000 1.095 466 L CA 1.002 55.838 54.840 -0.006 0.000 0.770 466 L CB -0.388 41.678 42.059 0.012 0.000 0.914 466 L HN 0.137 nan 8.230 nan 0.000 0.439 467 K N 0.777 121.176 120.400 -0.001 0.000 2.063 467 K HA -0.266 4.045 4.320 -0.016 0.000 0.208 467 K C 2.045 178.643 176.600 -0.003 0.000 1.048 467 K CA 1.736 58.023 56.287 -0.000 0.000 0.928 467 K CB 0.002 32.497 32.500 -0.007 0.000 0.713 467 K HN 0.268 nan 8.250 nan 0.000 0.442 468 E N -0.774 119.421 120.200 -0.008 0.000 2.110 468 E HA -0.124 4.217 4.350 -0.016 0.000 0.193 468 E C 1.517 178.115 176.600 -0.005 0.000 0.988 468 E CA 1.200 57.596 56.400 -0.006 0.000 0.804 468 E CB -0.120 29.575 29.700 -0.009 0.000 0.745 468 E HN 0.496 nan 8.360 nan 0.000 0.458 469 G N -0.783 108.013 108.800 -0.006 0.000 2.985 469 G HA2 0.164 4.115 3.960 -0.016 0.000 0.209 469 G HA3 0.164 4.115 3.960 -0.016 0.000 0.209 469 G C 0.911 175.809 174.900 -0.002 0.000 1.165 469 G CA 0.227 45.323 45.100 -0.007 0.000 0.776 469 G HN 0.471 nan 8.290 nan 0.000 0.541 470 G N -0.599 108.203 108.800 0.003 0.000 2.132 470 G HA2 -0.250 3.701 3.960 -0.016 0.000 0.228 470 G HA3 -0.250 3.701 3.960 -0.016 0.000 0.228 470 G C 0.059 174.969 174.900 0.018 0.000 1.000 470 G CA 0.307 45.411 45.100 0.007 0.000 0.693 470 G HN 0.506 nan 8.290 nan 0.000 0.515 471 M N 1.054 120.670 119.600 0.028 0.000 2.321 471 M HA 0.488 4.959 4.480 -0.016 0.000 0.315 471 M C -1.355 174.988 176.300 0.072 0.000 1.052 471 M CA -0.672 54.663 55.300 0.059 0.000 0.936 471 M CB 1.229 33.871 32.600 0.070 0.000 1.639 471 M HN 0.138 nan 8.290 nan 0.000 0.433 472 D N 4.183 124.633 120.400 0.083 0.000 2.551 472 D HA 0.260 4.890 4.640 -0.016 0.000 0.294 472 D C -0.901 175.458 176.300 0.098 0.000 1.201 472 D CA -0.181 53.860 54.000 0.069 0.000 0.941 472 D CB -0.022 40.794 40.800 0.027 0.000 0.995 472 D HN 0.227 nan 8.370 nan 0.000 0.502 473 F N 1.365 121.324 119.950 0.016 0.000 2.389 473 F HA 0.283 4.801 4.527 -0.015 0.000 0.337 473 F C 0.180 176.016 175.800 0.060 0.000 1.112 473 F CA -0.970 57.057 58.000 0.044 0.000 1.192 473 F CB 0.658 39.679 39.000 0.034 0.000 1.185 473 F HN 0.180 nan 8.300 nan 0.000 0.552 474 Y N 4.776 124.905 120.300 -0.285 0.000 2.496 474 Y HA 0.343 4.884 4.550 -0.016 0.000 0.334 474 Y C -0.538 175.409 175.900 0.077 0.000 1.080 474 Y CA -0.404 57.609 58.100 -0.144 0.000 1.355 474 Y CB 0.388 38.670 38.460 -0.296 0.000 1.193 474 Y HN 0.250 nan 8.280 nan 0.000 0.523 475 V N 9.919 129.611 119.914 -0.370 0.000 2.408 475 V HA 0.195 4.306 4.120 -0.016 0.000 0.267 475 V C -1.956 173.857 176.094 -0.470 0.000 1.047 475 V CA -1.814 60.331 62.300 -0.258 0.000 0.937 475 V CB 0.450 32.141 31.823 -0.219 0.000 0.999 475 V HN 0.734 nan 8.190 nan 0.000 0.472 476 P HA 0.150 nan 4.420 nan 0.000 0.268 476 P C 0.184 177.471 177.300 -0.022 0.000 1.204 476 P CA -0.164 62.836 63.100 -0.165 0.000 0.768 476 P CB 0.437 31.957 31.700 -0.301 0.000 0.842 477 R N 2.196 122.659 120.500 -0.061 0.000 2.756 477 R HA -0.079 4.251 4.340 -0.016 0.000 0.264 477 R C 1.793 178.026 176.300 -0.113 0.000 1.026 477 R CA 0.274 56.367 56.100 -0.013 0.000 1.121 477 R CB 0.250 30.537 30.300 -0.020 0.000 0.999 477 R HN 0.590 nan 8.270 nan 0.000 0.449 478 Q N 1.713 121.328 119.800 -0.309 0.000 2.096 478 Q HA -0.203 4.128 4.340 -0.016 0.000 0.204 478 Q C 1.246 177.095 176.000 -0.251 0.000 0.982 478 Q CA 1.922 57.282 55.803 -0.739 0.000 0.850 478 Q CB -0.084 28.220 28.738 -0.722 0.000 0.901 478 Q HN 0.626 nan 8.270 nan 0.000 0.422 479 E N 0.445 120.586 120.200 -0.098 0.000 2.023 479 E HA -0.141 4.200 4.350 -0.016 0.000 0.196 479 E C -0.526 176.173 176.600 0.165 0.000 1.003 479 E CA 1.653 58.074 56.400 0.036 0.000 0.809 479 E CB -1.000 28.716 29.700 0.027 0.000 0.755 479 E HN 0.431 nan 8.360 nan 0.000 0.449 480 P HA -0.190 nan 4.420 nan 0.000 0.215 480 P C 1.465 179.027 177.300 0.436 0.000 1.157 480 P CA 1.308 64.578 63.100 0.283 0.000 0.874 480 P CB -0.087 31.705 31.700 0.154 0.000 0.790 481 M N -1.541 118.261 119.600 0.337 0.000 2.080 481 M HA -0.147 4.323 4.480 -0.016 0.000 0.260 481 M C 1.976 178.465 176.300 0.314 0.000 1.068 481 M CA 1.775 57.346 55.300 0.452 0.000 1.109 481 M CB -1.487 31.291 32.600 0.296 0.000 1.342 481 M HN -0.180 nan 8.290 nan 0.000 0.405 482 F N 0.474 120.430 119.950 0.010 0.000 2.095 482 F HA -0.243 4.275 4.527 -0.016 0.000 0.298 482 F C 2.243 177.903 175.800 -0.232 0.000 1.104 482 F CA 1.982 59.908 58.000 -0.123 0.000 1.232 482 F CB -0.354 38.558 39.000 -0.147 0.000 0.987 482 F HN 0.105 nan 8.300 nan 0.000 0.475 483 R N -0.417 120.107 120.500 0.039 0.000 2.092 483 R HA -0.228 4.102 4.340 -0.016 0.000 0.231 483 R C 2.366 178.632 176.300 -0.057 0.000 1.119 483 R CA 1.638 57.709 56.100 -0.048 0.000 0.970 483 R CB -1.131 29.392 30.300 0.372 0.000 0.864 483 R HN 0.617 nan 8.270 nan 0.000 0.440 484 W N 1.060 122.343 121.300 -0.028 0.000 2.379 484 W HA -0.203 4.448 4.660 -0.016 0.000 0.307 484 W C 1.494 177.925 176.519 -0.146 0.000 1.200 484 W CA 0.900 58.218 57.345 -0.045 0.000 1.297 484 W CB -0.042 29.419 29.460 0.002 0.000 1.140 484 W HN 0.022 nan 8.180 nan 0.000 0.507 485 M N 0.863 120.249 119.600 -0.358 0.000 2.108 485 M HA -0.183 4.288 4.480 -0.016 0.000 0.261 485 M C 2.052 177.937 176.300 -0.692 0.000 1.066 485 M CA 1.661 56.641 55.300 -0.532 0.000 1.107 485 M CB -1.349 31.062 32.600 -0.314 0.000 1.356 485 M HN -0.023 nan 8.290 nan 0.000 0.406 486 R N -0.636 119.310 120.500 -0.923 0.000 2.064 486 R HA 0.067 4.397 4.340 -0.016 0.000 0.221 486 R C 1.814 177.704 176.300 -0.684 0.000 1.136 486 R CA 1.098 56.571 56.100 -1.045 0.000 0.980 486 R CB -0.611 28.621 30.300 -1.779 0.000 0.876 486 R HN 0.345 nan 8.270 nan 0.000 0.437 487 F N 0.428 120.208 119.950 -0.283 0.000 2.695 487 F HA 0.319 4.836 4.527 -0.015 0.000 0.303 487 F C 0.678 176.393 175.800 -0.141 0.000 1.091 487 F CA -0.748 57.152 58.000 -0.167 0.000 1.300 487 F CB -0.222 38.727 39.000 -0.085 0.000 1.071 487 F HN -0.192 nan 8.300 nan 0.000 0.578 488 S N 0.749 116.350 115.700 -0.167 0.000 3.641 488 S HA -0.242 4.219 4.470 -0.016 0.000 0.346 488 S C -0.104 174.635 174.600 0.232 0.000 1.074 488 S CA 0.875 58.966 58.200 -0.181 0.000 1.026 488 S CB -1.486 61.604 63.200 -0.184 0.000 0.908 488 S HN 0.603 nan 8.310 nan 0.000 0.479 489 D N -0.115 120.474 120.400 0.316 0.000 2.175 489 D HA 0.583 5.213 4.640 -0.016 0.000 0.248 489 D C 0.627 177.153 176.300 0.377 0.000 1.047 489 D CA -0.476 53.724 54.000 0.333 0.000 0.883 489 D CB 0.693 41.702 40.800 0.348 0.000 1.180 489 D HN 0.224 nan 8.370 nan 0.000 0.438 490 L N 2.236 123.612 121.223 0.255 0.000 3.259 490 L HA 0.080 4.411 4.340 -0.016 0.000 0.292 490 L C 1.850 178.845 176.870 0.207 0.000 1.219 490 L CA -0.037 54.918 54.840 0.192 0.000 1.035 490 L CB 0.279 42.323 42.059 -0.026 0.000 1.424 490 L HN 0.417 nan 8.230 nan 0.000 0.603 491 S N -0.953 114.858 115.700 0.184 0.000 2.420 491 S HA -0.194 4.266 4.470 -0.016 0.000 0.237 491 S C 1.758 176.450 174.600 0.153 0.000 1.023 491 S CA 1.862 60.148 58.200 0.144 0.000 0.991 491 S CB -0.656 62.615 63.200 0.117 0.000 0.792 491 S HN 0.550 nan 8.310 nan 0.000 0.488 492 T N -4.198 110.476 114.554 0.199 0.000 3.023 492 T HA 0.156 4.496 4.350 -0.016 0.000 0.253 492 T C 0.392 175.206 174.700 0.190 0.000 1.038 492 T CA -0.694 61.507 62.100 0.167 0.000 0.962 492 T CB -0.411 68.549 68.868 0.154 0.000 1.018 492 T HN 0.521 nan 8.240 nan 0.000 0.521 493 W N 2.977 124.311 121.300 0.056 0.000 2.293 493 W HA 0.166 4.817 4.660 -0.016 0.000 0.342 493 W C -0.708 175.818 176.519 0.011 0.000 1.274 493 W CA 0.381 57.748 57.345 0.036 0.000 1.290 493 W CB 0.255 29.706 29.460 -0.016 0.000 1.176 493 W HN 0.306 nan 8.180 nan 0.000 0.570 494 E N 3.139 123.083 120.200 -0.426 0.000 2.134 494 E HA 0.451 4.791 4.350 -0.016 0.000 0.278 494 E C 0.555 176.987 176.600 -0.280 0.000 0.959 494 E CA 0.284 56.503 56.400 -0.303 0.000 0.783 494 E CB 1.051 30.542 29.700 -0.349 0.000 1.095 494 E HN 0.713 nan 8.360 nan 0.000 0.399 495 G N 3.787 112.522 108.800 -0.109 0.000 2.642 495 G HA2 -0.283 3.668 3.960 -0.016 0.000 0.231 495 G HA3 -0.283 3.668 3.960 -0.016 0.000 0.231 495 G C -0.420 174.558 174.900 0.130 0.000 1.338 495 G CA -0.451 44.617 45.100 -0.052 0.000 0.883 495 G HN 0.660 nan 8.290 nan 0.000 0.570 496 D N 0.672 121.136 120.400 0.107 0.000 2.536 496 D HA 0.090 4.721 4.640 -0.016 0.000 0.260 496 D C 1.935 178.353 176.300 0.196 0.000 1.270 496 D CA 0.270 54.345 54.000 0.125 0.000 0.934 496 D CB 0.263 41.120 40.800 0.095 0.000 1.129 496 D HN 0.493 nan 8.370 nan 0.000 0.533 497 R N 2.944 123.475 120.500 0.051 0.000 2.189 497 R HA -0.055 4.275 4.340 -0.016 0.000 0.223 497 R C 1.405 177.472 176.300 -0.388 0.000 1.092 497 R CA 0.454 56.400 56.100 -0.257 0.000 0.989 497 R CB 0.034 30.185 30.300 -0.248 0.000 0.876 497 R HN 0.475 nan 8.270 nan 0.000 0.457 498 N N 0.926 119.521 118.700 -0.176 0.000 2.430 498 N HA -0.143 4.588 4.740 -0.016 0.000 0.186 498 N C 1.428 176.855 175.510 -0.139 0.000 1.032 498 N CA 0.992 53.949 53.050 -0.155 0.000 0.893 498 N CB 0.028 38.477 38.487 -0.064 0.000 0.957 498 N HN 0.276 nan 8.380 nan 0.000 0.442 499 L N 0.468 121.660 121.223 -0.052 0.000 2.554 499 L HA 0.141 4.472 4.340 -0.016 0.000 0.226 499 L C 0.910 177.770 176.870 -0.017 0.000 1.137 499 L CA -0.309 54.571 54.840 0.067 0.000 0.863 499 L CB -0.151 42.103 42.059 0.325 0.000 0.985 499 L HN -0.032 nan 8.230 nan 0.000 0.451 500 A N 1.440 123.981 122.820 -0.466 0.000 2.477 500 A HA 0.344 4.655 4.320 -0.016 0.000 0.246 500 A C -2.109 175.267 177.584 -0.348 0.000 1.078 500 A CA -0.985 50.528 52.037 -0.873 0.000 0.770 500 A CB -0.447 17.131 19.000 -2.371 0.000 1.011 500 A HN -0.049 nan 8.150 nan 0.000 0.494 501 P HA 0.215 nan 4.420 nan 0.000 0.275 501 P C -0.286 177.138 177.300 0.206 0.000 1.227 501 P CA -0.015 63.127 63.100 0.070 0.000 0.781 501 P CB 1.198 32.940 31.700 0.069 0.000 0.906 502 S N 1.964 117.608 115.700 -0.093 0.000 2.621 502 S HA 0.763 5.224 4.470 -0.016 0.000 0.302 502 S C -0.963 173.410 174.600 -0.377 0.000 1.093 502 S CA -0.618 57.573 58.200 -0.015 0.000 1.017 502 S CB 0.782 64.025 63.200 0.072 0.000 1.077 502 S HN 0.215 nan 8.310 nan 0.000 0.517 503 F N 0.943 120.929 119.950 0.061 0.000 2.529 503 F HA 0.524 5.042 4.527 -0.016 0.000 0.320 503 F C 0.265 176.083 175.800 0.030 0.000 1.118 503 F CA -1.008 57.017 58.000 0.042 0.000 0.915 503 F CB 2.090 41.103 39.000 0.022 0.000 1.161 503 F HN 0.665 nan 8.300 nan 0.000 0.445 504 V N 0.149 120.166 119.914 0.173 0.000 3.083 504 V HA 0.497 4.608 4.120 -0.016 0.000 0.306 504 V C 0.249 176.415 176.094 0.119 0.000 1.077 504 V CA -0.966 61.404 62.300 0.116 0.000 1.073 504 V CB 0.561 32.432 31.823 0.080 0.000 1.081 504 V HN 0.668 nan 8.190 nan 0.000 0.474 505 N N 1.523 120.279 118.700 0.093 0.000 2.255 505 N HA 0.088 4.819 4.740 -0.016 0.000 0.253 505 N C 0.452 176.022 175.510 0.099 0.000 1.313 505 N CA 0.614 53.718 53.050 0.090 0.000 0.912 505 N CB -0.279 38.258 38.487 0.082 0.000 1.145 505 N HN 1.088 nan 8.380 nan 0.000 0.511 506 E N -1.458 118.816 120.200 0.123 0.000 2.165 506 E HA -0.307 4.033 4.350 -0.016 0.000 0.203 506 E C -1.114 175.504 176.600 0.030 0.000 1.335 506 E CA 0.607 57.108 56.400 0.169 0.000 0.708 506 E CB -2.200 27.663 29.700 0.270 0.000 1.105 506 E HN 0.530 nan 8.360 nan 0.000 0.346 507 D N 0.000 120.396 120.400 -0.007 0.000 6.856 507 D HA 0.000 4.631 4.640 -0.016 0.000 0.175 507 D CA 0.000 53.977 54.000 -0.038 0.000 0.868 507 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 507 D HN 0.000 nan 8.370 nan 0.000 0.683