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 1tdj_1_A DATA FIRST_RESID 5 DATA SEQUENCE QPLSGAPEGA EYLRAVLRAP VYEAAQVTPL QKMEKLSSRL DNVILVKRED DATA SEQUENCE RQPVHSFKLR GAYAMMAGLT EEQKAHGVIT ASAGNHAQGV AFSSARLGVK DATA SEQUENCE ALIVMPTATA DIKVDAVRGF GGEVLLHGAN FDEAKAKAIE LSQQQGFTWV DATA SEQUENCE PPFDHPMVIA GQGTLALELL QQDAHLDRVF VPVGGGGLAA GVAVLIKQLM DATA SEQUENCE PQIKVIAVEA EDSACLKAAL DAGHPVDLPR VGLFAEGVAV KRIGDETFRL DATA SEQUENCE CQEYLDDIIT VDSDAICAAM KDLFEDVRAV AEPSGALALA GMKKYIALHN DATA SEQUENCE IRGERLAHIL SGANVNFHGL RYVSERCELG EQREALLAVT IPEEKGSFLK DATA SEQUENCE FCQLLGGRSV TEFNYRFADA KNACIFVGVR LSRGLEERKE ILQMLNDGGY DATA SEQUENCE SVVDLSDDEM AKLHVRYMVG GRPSHPLQER LYSFEFPESP GALLRFLNTL DATA SEQUENCE GTYWNISLFH YRSHGTDYGR VLAAFEXXXX XXXXXXXXXX XXYDCHDETN DATA SEQUENCE NPAFRFFLAG 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.061 176.000 0.101 0.000 1.003 5 Q CA 0.000 55.860 55.803 0.096 0.000 1.022 5 Q CB 0.000 28.777 28.738 0.065 0.000 1.108 6 P HA -0.013 nan 4.420 nan 0.000 0.131 6 P C -0.213 177.098 177.300 0.020 0.000 1.013 6 P CA 1.277 64.393 63.100 0.026 0.000 1.080 6 P CB -0.499 31.206 31.700 0.008 0.000 1.587 7 L N -1.233 120.010 121.223 0.034 0.000 4.293 7 L HA 0.019 4.350 4.340 -0.014 0.000 0.441 7 L C 1.463 178.326 176.870 -0.012 0.000 0.914 7 L CA 0.100 54.938 54.840 -0.004 0.000 1.791 7 L CB -0.650 41.425 42.059 0.028 0.000 2.207 7 L HN -0.204 nan 8.230 nan 0.000 0.614 8 S N 0.946 116.640 115.700 -0.011 0.000 2.831 8 S HA -0.047 4.414 4.470 -0.014 0.000 0.264 8 S C 0.938 175.517 174.600 -0.035 0.000 1.008 8 S CA 1.128 59.288 58.200 -0.066 0.000 1.027 8 S CB -0.687 62.460 63.200 -0.087 0.000 0.793 8 S HN 0.560 nan 8.310 nan 0.000 0.550 9 G N -0.294 108.493 108.800 -0.021 0.000 3.244 9 G HA2 0.621 4.572 3.960 -0.014 0.000 0.197 9 G HA3 0.621 4.572 3.960 -0.014 0.000 0.197 9 G C -0.389 174.518 174.900 0.013 0.000 1.531 9 G CA 0.148 45.243 45.100 -0.008 0.000 0.747 9 G HN 0.470 nan 8.290 nan 0.000 0.763 10 A N 0.987 123.808 122.820 0.001 0.000 3.253 10 A HA 0.699 5.010 4.320 -0.014 0.000 0.290 10 A C -2.446 175.132 177.584 -0.010 0.000 0.950 10 A CA -0.914 51.139 52.037 0.027 0.000 0.986 10 A CB -0.000 19.017 19.000 0.029 0.000 1.104 10 A HN 0.271 nan 8.150 nan 0.000 0.481 11 P HA -0.033 nan 4.420 nan 0.000 0.268 11 P C -0.089 177.157 177.300 -0.090 0.000 1.171 11 P CA 0.865 63.797 63.100 -0.278 0.000 0.761 11 P CB 0.597 31.723 31.700 -0.957 0.000 0.786 12 E N 0.997 121.148 120.200 -0.081 0.000 2.214 12 E HA 0.263 4.605 4.350 -0.014 0.000 0.274 12 E C 1.647 178.286 176.600 0.066 0.000 0.977 12 E CA -0.327 56.092 56.400 0.032 0.000 0.827 12 E CB 1.192 30.903 29.700 0.018 0.000 1.130 12 E HN 0.513 nan 8.360 nan 0.000 0.394 13 G N 2.983 111.877 108.800 0.157 0.000 2.900 13 G HA2 -0.447 3.505 3.960 -0.014 0.000 0.250 13 G HA3 -0.447 3.505 3.960 -0.014 0.000 0.250 13 G C 1.329 176.276 174.900 0.078 0.000 1.141 13 G CA 2.428 47.609 45.100 0.134 0.000 0.756 13 G HN 0.626 nan 8.290 nan 0.000 0.767 14 A N 0.518 123.361 122.820 0.038 0.000 1.884 14 A HA -0.180 4.132 4.320 -0.014 0.000 0.219 14 A C 2.186 179.772 177.584 0.002 0.000 1.197 14 A CA 2.566 54.613 52.037 0.017 0.000 0.637 14 A CB -0.832 18.172 19.000 0.008 0.000 0.827 14 A HN 0.675 nan 8.150 nan 0.000 0.450 15 E N -1.459 118.716 120.200 -0.040 0.000 2.164 15 E HA -0.310 4.031 4.350 -0.014 0.000 0.206 15 E C 1.862 178.394 176.600 -0.113 0.000 1.032 15 E CA 1.906 58.243 56.400 -0.106 0.000 0.832 15 E CB -0.528 29.070 29.700 -0.169 0.000 0.742 15 E HN 0.770 nan 8.360 nan 0.000 0.460 16 Y N 0.690 120.982 120.300 -0.013 0.000 2.097 16 Y HA -0.207 4.334 4.550 -0.015 0.000 0.282 16 Y C 2.366 178.247 175.900 -0.032 0.000 1.152 16 Y CA 1.064 59.149 58.100 -0.026 0.000 1.136 16 Y CB -0.738 37.690 38.460 -0.054 0.000 0.975 16 Y HN 0.042 nan 8.280 nan 0.000 0.498 17 L N -0.062 121.227 121.223 0.111 0.000 1.978 17 L HA -0.349 3.982 4.340 -0.014 0.000 0.218 17 L C 2.901 179.798 176.870 0.045 0.000 1.075 17 L CA 1.984 56.855 54.840 0.051 0.000 0.767 17 L CB -0.458 41.612 42.059 0.018 0.000 0.890 17 L HN 0.175 nan 8.230 nan 0.000 0.434 18 R N 0.047 120.564 120.500 0.029 0.000 2.134 18 R HA -0.272 4.059 4.340 -0.014 0.000 0.248 18 R C 1.971 178.292 176.300 0.035 0.000 1.143 18 R CA 2.122 58.234 56.100 0.020 0.000 0.957 18 R CB -0.572 29.727 30.300 -0.001 0.000 0.867 18 R HN 0.519 nan 8.270 nan 0.000 0.441 19 A N 0.257 123.106 122.820 0.048 0.000 2.015 19 A HA -0.039 4.273 4.320 -0.014 0.000 0.219 19 A C 2.391 180.027 177.584 0.085 0.000 1.163 19 A CA 1.320 53.397 52.037 0.066 0.000 0.646 19 A CB -0.293 18.759 19.000 0.086 0.000 0.806 19 A HN 0.242 nan 8.150 nan 0.000 0.448 20 V N -0.041 119.928 119.914 0.092 0.000 2.270 20 V HA -0.213 3.898 4.120 -0.014 0.000 0.245 20 V C 2.533 178.668 176.094 0.069 0.000 1.043 20 V CA 1.885 64.230 62.300 0.075 0.000 1.014 20 V CB -0.605 31.252 31.823 0.056 0.000 0.645 20 V HN 0.582 nan 8.190 nan 0.000 0.447 21 L N -0.745 120.513 121.223 0.059 0.000 2.141 21 L HA -0.146 4.186 4.340 -0.014 0.000 0.209 21 L C 2.621 179.531 176.870 0.066 0.000 1.094 21 L CA 1.483 56.358 54.840 0.059 0.000 0.763 21 L CB -0.381 41.701 42.059 0.038 0.000 0.908 21 L HN 0.220 nan 8.230 nan 0.000 0.437 22 R N -0.130 120.405 120.500 0.057 0.000 2.240 22 R HA 0.150 4.481 4.340 -0.014 0.000 0.203 22 R C 0.797 177.138 176.300 0.067 0.000 1.011 22 R CA 0.198 56.331 56.100 0.055 0.000 1.007 22 R CB 0.093 30.416 30.300 0.038 0.000 0.911 22 R HN 0.206 nan 8.270 nan 0.000 0.468 23 A N 1.933 124.797 122.820 0.075 0.000 2.488 23 A HA 0.179 4.490 4.320 -0.014 0.000 0.249 23 A C -1.869 175.782 177.584 0.111 0.000 1.083 23 A CA -0.981 51.103 52.037 0.078 0.000 0.768 23 A CB 0.074 19.115 19.000 0.068 0.000 1.017 23 A HN 0.056 nan 8.150 nan 0.000 0.496 24 P HA 0.074 nan 4.420 nan 0.000 0.254 24 P C 1.190 178.641 177.300 0.253 0.000 1.631 24 P CA 0.135 63.365 63.100 0.215 0.000 0.861 24 P CB -0.600 31.254 31.700 0.256 0.000 1.663 25 V N -3.152 116.800 119.914 0.063 0.000 2.332 25 V HA -0.294 3.817 4.120 -0.014 0.000 0.248 25 V C 1.697 177.544 176.094 -0.412 0.000 1.055 25 V CA 1.472 63.650 62.300 -0.203 0.000 1.038 25 V CB -2.148 29.474 31.823 -0.336 0.000 0.651 25 V HN 0.073 nan 8.190 nan 0.000 0.450 26 Y N 1.669 121.944 120.300 -0.042 0.000 2.497 26 Y HA -0.009 4.538 4.550 -0.006 0.000 0.292 26 Y C 2.548 178.374 175.900 -0.124 0.000 1.137 26 Y CA 1.290 59.343 58.100 -0.078 0.000 1.285 26 Y CB -0.827 37.612 38.460 -0.035 0.000 0.991 26 Y HN 0.355 nan 8.280 nan 0.000 0.556 27 E N 0.012 120.183 120.200 -0.048 0.000 2.160 27 E HA -0.200 4.141 4.350 -0.014 0.000 0.195 27 E C 2.069 178.517 176.600 -0.253 0.000 0.991 27 E CA 1.193 57.538 56.400 -0.092 0.000 0.810 27 E CB -0.123 29.590 29.700 0.022 0.000 0.742 27 E HN 0.556 nan 8.360 nan 0.000 0.466 28 A N 0.638 123.136 122.820 -0.536 0.000 1.988 28 A HA 0.507 4.819 4.320 -0.014 0.000 0.198 28 A C 1.175 178.643 177.584 -0.194 0.000 1.507 28 A CA 0.357 52.176 52.037 -0.364 0.000 0.901 28 A CB 0.161 18.793 19.000 -0.614 0.000 1.007 28 A HN 0.201 nan 8.150 nan 0.000 0.502 29 A N 0.187 122.828 122.820 -0.298 0.000 2.246 29 A HA 0.626 4.937 4.320 -0.014 0.000 0.291 29 A C -0.355 177.189 177.584 -0.065 0.000 1.103 29 A CA -0.378 51.524 52.037 -0.224 0.000 0.844 29 A CB 0.278 19.097 19.000 -0.301 0.000 1.136 29 A HN 0.493 nan 8.150 nan 0.000 0.500 30 Q N -0.075 119.728 119.800 0.005 0.000 2.397 30 Q HA 0.538 4.869 4.340 -0.014 0.000 0.275 30 Q C -1.270 174.841 176.000 0.186 0.000 1.090 30 Q CA -0.943 54.945 55.803 0.141 0.000 0.809 30 Q CB 1.465 30.234 28.738 0.052 0.000 1.362 30 Q HN 0.350 nan 8.270 nan 0.000 0.431 31 V N 1.643 121.699 119.914 0.238 0.000 2.740 31 V HA 0.132 4.243 4.120 -0.014 0.000 0.303 31 V C 0.228 176.366 176.094 0.075 0.000 1.054 31 V CA 0.574 62.976 62.300 0.170 0.000 1.106 31 V CB 1.138 32.994 31.823 0.055 0.000 0.957 31 V HN 0.794 nan 8.190 nan 0.000 0.486 32 T N 6.951 121.537 114.554 0.052 0.000 2.855 32 T HA 0.450 4.791 4.350 -0.014 0.000 0.281 32 T C -2.549 172.155 174.700 0.007 0.000 1.007 32 T CA -1.107 61.007 62.100 0.024 0.000 1.009 32 T CB 1.874 70.756 68.868 0.023 0.000 0.983 32 T HN 0.490 nan 8.240 nan 0.000 0.455 33 P HA 0.217 nan 4.420 nan 0.000 0.269 33 P C -0.870 176.419 177.300 -0.019 0.000 1.215 33 P CA -0.427 62.668 63.100 -0.009 0.000 0.780 33 P CB 0.515 32.209 31.700 -0.010 0.000 0.898 34 L N 2.444 123.653 121.223 -0.024 0.000 2.433 34 L HA 0.286 4.617 4.340 -0.014 0.000 0.256 34 L C 0.025 176.875 176.870 -0.032 0.000 1.063 34 L CA -0.276 54.542 54.840 -0.037 0.000 0.922 34 L CB 0.362 42.399 42.059 -0.037 0.000 1.238 34 L HN 0.342 nan 8.230 nan 0.000 0.466 35 Q N 2.456 122.234 119.800 -0.036 0.000 2.215 35 Q HA 0.428 4.759 4.340 -0.014 0.000 0.256 35 Q C -0.961 175.026 176.000 -0.023 0.000 0.972 35 Q CA -1.054 54.735 55.803 -0.024 0.000 0.889 35 Q CB 2.066 30.793 28.738 -0.018 0.000 1.281 35 Q HN 0.505 nan 8.270 nan 0.000 0.456 36 K N 1.650 122.045 120.400 -0.009 0.000 2.143 36 K HA 0.348 4.659 4.320 -0.014 0.000 0.272 36 K C -0.724 175.883 176.600 0.011 0.000 1.001 36 K CA -0.427 55.861 56.287 0.003 0.000 0.915 36 K CB 1.035 33.540 32.500 0.008 0.000 1.047 36 K HN 0.670 nan 8.250 nan 0.000 0.458 37 M N 4.343 123.960 119.600 0.027 0.000 2.135 37 M HA 0.082 4.553 4.480 -0.014 0.000 0.345 37 M C 0.591 176.909 176.300 0.028 0.000 1.340 37 M CA -0.329 54.993 55.300 0.036 0.000 1.162 37 M CB 1.267 33.906 32.600 0.065 0.000 1.570 37 M HN 0.738 nan 8.290 nan 0.000 0.454 38 E N 2.462 122.674 120.200 0.020 0.000 2.046 38 E HA -0.110 4.231 4.350 -0.014 0.000 0.190 38 E C 1.383 177.995 176.600 0.019 0.000 0.982 38 E CA 1.375 57.785 56.400 0.017 0.000 0.800 38 E CB 0.121 29.827 29.700 0.010 0.000 0.756 38 E HN 0.637 nan 8.360 nan 0.000 0.449 39 K N 0.715 121.127 120.400 0.021 0.000 1.973 39 K HA -0.149 4.162 4.320 -0.014 0.000 0.212 39 K C 2.353 178.966 176.600 0.023 0.000 1.047 39 K CA 0.979 57.279 56.287 0.022 0.000 0.937 39 K CB -0.405 32.110 32.500 0.025 0.000 0.721 39 K HN -0.036 nan 8.250 nan 0.000 0.440 40 L N 1.323 122.562 121.223 0.027 0.000 2.012 40 L HA -0.217 4.115 4.340 -0.014 0.000 0.210 40 L C 2.294 179.180 176.870 0.026 0.000 1.073 40 L CA 1.667 56.522 54.840 0.025 0.000 0.748 40 L CB -0.426 41.651 42.059 0.030 0.000 0.891 40 L HN 0.086 nan 8.230 nan 0.000 0.431 41 S N -1.544 114.175 115.700 0.031 0.000 2.383 41 S HA -0.228 4.234 4.470 -0.014 0.000 0.229 41 S C 2.140 176.756 174.600 0.026 0.000 1.030 41 S CA 1.526 59.746 58.200 0.033 0.000 1.002 41 S CB -0.366 62.854 63.200 0.033 0.000 0.829 41 S HN 0.603 nan 8.310 nan 0.000 0.467 42 S N 0.181 115.894 115.700 0.022 0.000 2.436 42 S HA 0.094 4.556 4.470 -0.014 0.000 0.228 42 S C 1.822 176.432 174.600 0.016 0.000 1.014 42 S CA 0.465 58.676 58.200 0.018 0.000 0.950 42 S CB -0.009 63.200 63.200 0.015 0.000 0.784 42 S HN 0.376 nan 8.310 nan 0.000 0.504 43 R N 0.195 120.705 120.500 0.017 0.000 2.078 43 R HA 0.169 4.500 4.340 -0.014 0.000 0.224 43 R C 0.724 177.032 176.300 0.014 0.000 1.149 43 R CA 1.018 57.127 56.100 0.014 0.000 0.916 43 R CB -0.359 29.949 30.300 0.013 0.000 0.821 43 R HN 0.340 nan 8.270 nan 0.000 0.434 44 L N 0.331 121.563 121.223 0.016 0.000 2.470 44 L HA 0.061 4.392 4.340 -0.014 0.000 0.243 44 L C 0.370 177.254 176.870 0.024 0.000 1.227 44 L CA 0.072 54.923 54.840 0.018 0.000 0.824 44 L CB 0.157 42.227 42.059 0.019 0.000 1.175 44 L HN 0.289 nan 8.230 nan 0.000 0.503 45 D N 0.826 121.243 120.400 0.029 0.000 2.551 45 D HA 0.298 4.929 4.640 -0.014 0.000 0.294 45 D C -1.146 175.177 176.300 0.039 0.000 1.201 45 D CA -0.038 53.980 54.000 0.030 0.000 0.941 45 D CB 0.189 41.004 40.800 0.024 0.000 0.995 45 D HN 0.563 nan 8.370 nan 0.000 0.502 46 N N -0.008 118.718 118.700 0.043 0.000 2.927 46 N HA 0.209 4.941 4.740 -0.014 0.000 0.248 46 N C -1.042 174.498 175.510 0.051 0.000 1.443 46 N CA -0.704 52.378 53.050 0.053 0.000 0.870 46 N CB 2.005 40.536 38.487 0.075 0.000 1.444 46 N HN -0.152 nan 8.380 nan 0.000 0.519 47 V N 2.082 122.029 119.914 0.055 0.000 2.406 47 V HA 0.376 4.487 4.120 -0.014 0.000 0.272 47 V C -0.001 176.134 176.094 0.068 0.000 1.043 47 V CA -0.254 62.077 62.300 0.051 0.000 0.915 47 V CB 0.569 32.417 31.823 0.042 0.000 0.988 47 V HN 0.453 nan 8.190 nan 0.000 0.466 48 I N 6.802 127.411 120.570 0.065 0.000 2.389 48 I HA 0.530 4.692 4.170 -0.014 0.000 0.288 48 I C -0.568 175.584 176.117 0.059 0.000 0.999 48 I CA -0.329 61.023 61.300 0.087 0.000 1.129 48 I CB 1.569 39.625 38.000 0.093 0.000 1.288 48 I HN 0.425 nan 8.210 nan 0.000 0.444 49 L N 6.507 127.748 121.223 0.030 0.000 2.370 49 L HA 0.659 4.990 4.340 -0.014 0.000 0.266 49 L C -0.321 176.409 176.870 -0.234 0.000 1.002 49 L CA -0.904 53.907 54.840 -0.048 0.000 0.818 49 L CB 2.415 44.453 42.059 -0.035 0.000 1.325 49 L HN 0.330 nan 8.230 nan 0.000 0.418 50 V N 1.724 121.482 119.914 -0.260 0.000 2.555 50 V HA 0.543 4.654 4.120 -0.014 0.000 0.302 50 V C -0.548 175.402 176.094 -0.239 0.000 1.038 50 V CA -0.698 61.319 62.300 -0.473 0.000 0.887 50 V CB 1.884 33.526 31.823 -0.301 0.000 0.991 50 V HN 0.760 nan 8.190 nan 0.000 0.434 51 K N 5.154 125.406 120.400 -0.246 0.000 2.206 51 K HA 0.391 4.702 4.320 -0.014 0.000 0.268 51 K C 0.553 177.122 176.600 -0.052 0.000 1.111 51 K CA 0.050 56.269 56.287 -0.115 0.000 0.955 51 K CB 0.066 32.509 32.500 -0.095 0.000 1.406 51 K HN 0.681 nan 8.250 nan 0.000 0.427 52 R N 2.560 123.040 120.500 -0.034 0.000 4.750 52 R HA -0.087 4.245 4.340 -0.014 0.000 0.163 52 R C 0.286 176.601 176.300 0.025 0.000 2.099 52 R CA 0.149 56.250 56.100 0.001 0.000 1.621 52 R CB -0.257 30.042 30.300 -0.002 0.000 1.341 52 R HN 0.599 nan 8.270 nan 0.000 0.819 53 E N 0.736 120.963 120.200 0.044 0.000 2.472 53 E HA -0.159 4.182 4.350 -0.014 0.000 0.200 53 E C 0.691 177.341 176.600 0.082 0.000 1.046 53 E CA 1.045 57.490 56.400 0.075 0.000 0.871 53 E CB 0.131 29.909 29.700 0.129 0.000 0.806 53 E HN 0.492 nan 8.360 nan 0.000 0.533 54 D N -0.954 119.494 120.400 0.080 0.000 2.378 54 D HA -0.131 4.500 4.640 -0.014 0.000 0.227 54 D C 1.418 177.781 176.300 0.105 0.000 1.012 54 D CA 0.240 54.298 54.000 0.097 0.000 0.905 54 D CB 0.035 40.886 40.800 0.086 0.000 0.895 54 D HN 0.079 nan 8.370 nan 0.000 0.532 55 R N -0.081 120.451 120.500 0.054 0.000 2.312 55 R HA 0.056 4.387 4.340 -0.014 0.000 0.205 55 R C 0.828 177.111 176.300 -0.028 0.000 0.904 55 R CA -0.106 56.014 56.100 0.033 0.000 1.052 55 R CB 0.295 30.609 30.300 0.024 0.000 1.014 55 R HN 0.106 nan 8.270 nan 0.000 0.503 56 Q N 0.493 120.248 119.800 -0.074 0.000 2.614 56 Q HA -0.004 4.327 4.340 -0.014 0.000 0.244 56 Q C -1.793 174.015 176.000 -0.320 0.000 1.097 56 Q CA -0.862 54.827 55.803 -0.190 0.000 0.986 56 Q CB 0.046 28.660 28.738 -0.208 0.000 1.308 56 Q HN 0.047 nan 8.270 nan 0.000 0.546 57 P HA 0.043 nan 4.420 nan 0.000 0.249 57 P C 0.516 177.327 177.300 -0.815 0.000 1.229 57 P CA 0.459 63.206 63.100 -0.588 0.000 0.788 57 P CB 0.398 31.727 31.700 -0.619 0.000 1.072 58 V N -0.830 118.572 119.914 -0.854 0.000 3.078 58 V HA 0.137 4.248 4.120 -0.014 0.000 0.344 58 V C 0.355 176.231 176.094 -0.362 0.000 1.409 58 V CA -0.202 61.632 62.300 -0.777 0.000 1.146 58 V CB -1.499 29.705 31.823 -1.033 0.000 1.126 58 V HN 0.217 nan 8.190 nan 0.000 0.513 59 H N 0.001 118.993 119.070 -0.130 0.000 3.056 59 H HA -0.193 4.354 4.556 -0.015 0.000 0.281 59 H C 0.824 176.113 175.328 -0.065 0.000 1.097 59 H CA 0.815 56.826 56.048 -0.062 0.000 1.182 59 H CB -1.287 28.474 29.762 -0.002 0.000 1.312 59 H HN 0.713 nan 8.280 nan 0.000 0.338 60 S N -1.383 114.287 115.700 -0.049 0.000 2.880 60 S HA 0.483 4.944 4.470 -0.014 0.000 0.308 60 S C 0.670 175.229 174.600 -0.068 0.000 1.195 60 S CA -0.534 57.641 58.200 -0.042 0.000 0.866 60 S CB 0.520 63.621 63.200 -0.166 0.000 1.254 60 S HN 0.159 nan 8.310 nan 0.000 0.571 61 F N 0.694 120.620 119.950 -0.040 0.000 2.473 61 F HA 0.461 4.978 4.527 -0.017 0.000 0.294 61 F C 1.904 177.672 175.800 -0.053 0.000 1.103 61 F CA 0.191 58.159 58.000 -0.053 0.000 1.442 61 F CB -0.581 38.401 39.000 -0.029 0.000 1.097 61 F HN 0.393 nan 8.300 nan 0.000 0.547 62 K N 1.195 121.084 120.400 -0.852 0.000 2.227 62 K HA -0.267 4.044 4.320 -0.014 0.000 0.208 62 K C 1.993 178.508 176.600 -0.142 0.000 1.045 62 K CA 1.748 57.776 56.287 -0.430 0.000 0.931 62 K CB -0.977 31.327 32.500 -0.328 0.000 0.721 62 K HN 0.370 nan 8.250 nan 0.000 0.469 63 L N 1.993 123.106 121.223 -0.184 0.000 2.081 63 L HA -0.231 4.100 4.340 -0.014 0.000 0.212 63 L C 2.263 179.111 176.870 -0.038 0.000 1.080 63 L CA 1.639 56.387 54.840 -0.153 0.000 0.754 63 L CB -0.436 41.451 42.059 -0.287 0.000 0.893 63 L HN 0.134 nan 8.230 nan 0.000 0.433 64 R N -0.594 119.896 120.500 -0.016 0.000 2.113 64 R HA -0.163 4.168 4.340 -0.014 0.000 0.231 64 R C 2.185 178.529 176.300 0.074 0.000 1.129 64 R CA 1.618 57.725 56.100 0.012 0.000 0.915 64 R CB -1.567 28.758 30.300 0.041 0.000 0.837 64 R HN 0.529 nan 8.270 nan 0.000 0.430 65 G N 0.629 109.490 108.800 0.101 0.000 2.422 65 G HA2 -0.201 3.750 3.960 -0.014 0.000 0.218 65 G HA3 -0.201 3.750 3.960 -0.014 0.000 0.218 65 G C 1.606 176.541 174.900 0.057 0.000 1.146 65 G CA 0.801 45.960 45.100 0.098 0.000 0.769 65 G HN 0.453 nan 8.290 nan 0.000 0.547 66 A N -0.221 122.630 122.820 0.051 0.000 1.930 66 A HA 0.038 4.349 4.320 -0.014 0.000 0.217 66 A C 2.186 179.764 177.584 -0.010 0.000 1.175 66 A CA 1.479 53.511 52.037 -0.008 0.000 0.627 66 A CB -0.592 18.360 19.000 -0.080 0.000 0.815 66 A HN 0.393 nan 8.150 nan 0.000 0.443 67 Y N 0.558 120.824 120.300 -0.057 0.000 2.181 67 Y HA -0.094 4.451 4.550 -0.009 0.000 0.288 67 Y C 2.708 178.582 175.900 -0.042 0.000 1.146 67 Y CA 1.122 59.195 58.100 -0.046 0.000 1.164 67 Y CB -0.469 37.965 38.460 -0.044 0.000 0.982 67 Y HN 0.326 nan 8.280 nan 0.000 0.515 68 A N 0.421 123.268 122.820 0.044 0.000 1.845 68 A HA -0.255 4.057 4.320 -0.014 0.000 0.215 68 A C 2.404 179.924 177.584 -0.107 0.000 1.195 68 A CA 2.080 54.106 52.037 -0.018 0.000 0.616 68 A CB -1.112 17.909 19.000 0.036 0.000 0.832 68 A HN 0.648 nan 8.150 nan 0.000 0.443 69 M N -0.727 118.806 119.600 -0.111 0.000 2.073 69 M HA -0.211 4.260 4.480 -0.014 0.000 0.258 69 M C 2.118 178.315 176.300 -0.172 0.000 1.070 69 M CA 2.638 57.831 55.300 -0.178 0.000 1.103 69 M CB -0.371 32.046 32.600 -0.305 0.000 1.321 69 M HN 0.386 nan 8.290 nan 0.000 0.405 70 M N -0.174 119.311 119.600 -0.192 0.000 2.296 70 M HA -0.042 4.430 4.480 -0.014 0.000 0.265 70 M C 2.182 178.332 176.300 -0.251 0.000 1.064 70 M CA 1.438 56.622 55.300 -0.193 0.000 1.109 70 M CB -0.428 32.056 32.600 -0.193 0.000 1.396 70 M HN 0.607 nan 8.290 nan 0.000 0.430 71 A N -0.269 122.323 122.820 -0.380 0.000 2.132 71 A HA 0.210 4.521 4.320 -0.014 0.000 0.213 71 A C 1.929 179.393 177.584 -0.200 0.000 1.154 71 A CA 1.058 52.852 52.037 -0.405 0.000 0.753 71 A CB -0.559 17.953 19.000 -0.813 0.000 0.826 71 A HN 0.511 nan 8.150 nan 0.000 0.469 72 G N -1.091 107.622 108.800 -0.146 0.000 3.502 72 G HA2 0.379 4.330 3.960 -0.014 0.000 0.267 72 G HA3 0.379 4.330 3.960 -0.014 0.000 0.267 72 G C 0.963 175.836 174.900 -0.045 0.000 1.090 72 G CA -0.054 45.002 45.100 -0.074 0.000 0.795 72 G HN 0.333 nan 8.290 nan 0.000 0.535 73 L N 0.299 121.489 121.223 -0.056 0.000 2.189 73 L HA 0.008 4.339 4.340 -0.014 0.000 0.199 73 L C 3.129 179.986 176.870 -0.021 0.000 1.074 73 L CA 1.495 56.320 54.840 -0.026 0.000 0.783 73 L CB -0.629 41.412 42.059 -0.030 0.000 0.955 73 L HN 0.287 nan 8.230 nan 0.000 0.460 74 T N -2.260 112.271 114.554 -0.037 0.000 2.848 74 T HA -0.311 4.030 4.350 -0.014 0.000 0.269 74 T C 1.513 176.197 174.700 -0.026 0.000 1.081 74 T CA 1.509 63.592 62.100 -0.029 0.000 1.125 74 T CB -0.517 68.328 68.868 -0.038 0.000 0.848 74 T HN 0.383 nan 8.240 nan 0.000 0.503 75 E N 1.709 121.894 120.200 -0.025 0.000 2.273 75 E HA -0.179 4.162 4.350 -0.014 0.000 0.198 75 E C 0.768 177.357 176.600 -0.020 0.000 1.002 75 E CA 0.813 57.201 56.400 -0.020 0.000 0.828 75 E CB 0.027 29.718 29.700 -0.014 0.000 0.747 75 E HN 0.711 nan 8.360 nan 0.000 0.491 76 E N 0.676 120.866 120.200 -0.016 0.000 2.133 76 E HA 0.079 4.421 4.350 -0.014 0.000 0.274 76 E C -1.082 175.506 176.600 -0.020 0.000 0.930 76 E CA -0.483 55.908 56.400 -0.015 0.000 0.770 76 E CB 0.885 30.584 29.700 -0.002 0.000 1.104 76 E HN 0.131 nan 8.360 nan 0.000 0.403 77 Q N 4.205 123.980 119.800 -0.042 0.000 2.489 77 Q HA 0.060 4.392 4.340 -0.014 0.000 0.231 77 Q C 0.012 176.011 176.000 -0.002 0.000 1.273 77 Q CA 0.253 56.024 55.803 -0.053 0.000 0.898 77 Q CB 0.150 28.789 28.738 -0.165 0.000 1.545 77 Q HN 0.226 nan 8.270 nan 0.000 0.538 78 K N 1.280 121.698 120.400 0.029 0.000 3.365 78 K HA 0.437 4.748 4.320 -0.014 0.000 0.187 78 K C -0.597 176.029 176.600 0.042 0.000 1.062 78 K CA 0.056 56.367 56.287 0.040 0.000 0.882 78 K CB 0.330 32.844 32.500 0.025 0.000 0.750 78 K HN 0.461 nan 8.250 nan 0.000 0.479 79 A N -0.074 122.786 122.820 0.067 0.000 2.010 79 A HA 0.036 4.347 4.320 -0.014 0.000 0.193 79 A C 1.562 179.191 177.584 0.075 0.000 1.659 79 A CA -0.069 52.000 52.037 0.052 0.000 1.175 79 A CB -0.425 18.596 19.000 0.035 0.000 1.301 79 A HN 0.568 nan 8.150 nan 0.000 0.448 80 H N 0.660 119.715 119.070 -0.024 0.000 2.353 80 H HA -0.123 4.424 4.556 -0.015 0.000 0.300 80 H C 2.052 177.351 175.328 -0.048 0.000 1.090 80 H CA 1.994 58.025 56.048 -0.029 0.000 1.327 80 H CB -0.089 29.656 29.762 -0.028 0.000 1.383 80 H HN 0.432 nan 8.280 nan 0.000 0.508 81 G N 0.326 109.172 108.800 0.077 0.000 2.808 81 G HA2 0.101 4.052 3.960 -0.014 0.000 0.211 81 G HA3 0.101 4.052 3.960 -0.014 0.000 0.211 81 G C 0.392 175.235 174.900 -0.096 0.000 1.364 81 G CA 2.519 47.599 45.100 -0.034 0.000 0.824 81 G HN 0.600 nan 8.290 nan 0.000 0.630 82 V N -3.104 116.798 119.914 -0.020 0.000 2.891 82 V HA 0.354 4.466 4.120 -0.014 0.000 0.290 82 V C -1.187 174.999 176.094 0.152 0.000 1.978 82 V CA -0.749 61.592 62.300 0.068 0.000 0.893 82 V CB 0.256 32.134 31.823 0.091 0.000 1.266 82 V HN 1.355 nan 8.190 nan 0.000 0.382 83 I N -2.224 118.494 120.570 0.248 0.000 3.006 83 I HA 0.984 5.145 4.170 -0.014 0.000 0.306 83 I C -0.632 175.562 176.117 0.129 0.000 1.250 83 I CA -0.459 60.946 61.300 0.175 0.000 0.996 83 I CB 2.237 40.263 38.000 0.044 0.000 1.261 83 I HN 1.177 nan 8.210 nan 0.000 0.442 84 T N 1.859 116.431 114.554 0.031 0.000 2.932 84 T HA 0.871 5.212 4.350 -0.014 0.000 0.318 84 T C -1.156 173.397 174.700 -0.246 0.000 1.265 84 T CA 0.169 62.211 62.100 -0.095 0.000 1.036 84 T CB 1.704 70.539 68.868 -0.056 0.000 1.209 84 T HN 1.279 nan 8.240 nan 0.000 0.484 85 A N 1.975 124.625 122.820 -0.284 0.000 2.681 85 A HA 0.986 5.298 4.320 -0.014 0.000 0.278 85 A C -1.153 176.372 177.584 -0.099 0.000 1.272 85 A CA -0.702 51.024 52.037 -0.518 0.000 0.750 85 A CB 1.262 20.025 19.000 -0.396 0.000 1.351 85 A HN 1.206 nan 8.150 nan 0.000 0.514 86 S N -1.144 114.613 115.700 0.096 0.000 2.720 86 S HA 0.803 5.264 4.470 -0.014 0.000 0.278 86 S C -0.302 174.614 174.600 0.527 0.000 1.172 86 S CA 0.112 58.513 58.200 0.336 0.000 1.019 86 S CB 0.911 64.320 63.200 0.348 0.000 1.049 86 S HN 2.252 nan 8.310 nan 0.000 0.483 87 A N 2.279 125.316 122.820 0.363 0.000 4.989 87 A HA 0.955 5.266 4.320 -0.014 0.000 0.238 87 A C 0.323 177.963 177.584 0.093 0.000 0.962 87 A CA -0.048 52.105 52.037 0.193 0.000 0.608 87 A CB -0.258 18.856 19.000 0.190 0.000 1.893 87 A HN 1.408 nan 8.150 nan 0.000 0.923 88 G N -1.080 107.747 108.800 0.044 0.000 2.625 88 G HA2 0.252 4.203 3.960 -0.014 0.000 0.215 88 G HA3 0.252 4.203 3.960 -0.014 0.000 0.215 88 G C 0.709 175.635 174.900 0.043 0.000 1.465 88 G CA 1.330 46.450 45.100 0.032 0.000 0.567 88 G HN 0.706 nan 8.290 nan 0.000 1.088 89 N N -0.648 118.071 118.700 0.031 0.000 2.348 89 N HA 0.090 4.821 4.740 -0.014 0.000 0.183 89 N C 1.506 177.021 175.510 0.007 0.000 1.094 89 N CA 0.864 53.924 53.050 0.017 0.000 0.885 89 N CB 0.184 38.660 38.487 -0.017 0.000 1.065 89 N HN 0.454 nan 8.380 nan 0.000 0.472 90 H N -1.209 117.814 119.070 -0.079 0.000 2.654 90 H HA 0.456 5.003 4.556 -0.015 0.000 0.264 90 H C 1.566 176.851 175.328 -0.070 0.000 0.954 90 H CA 0.807 56.795 56.048 -0.099 0.000 1.199 90 H CB 0.181 29.900 29.762 -0.072 0.000 1.446 90 H HN 0.146 nan 8.280 nan 0.000 0.516 91 A N 0.393 123.193 122.820 -0.033 0.000 2.066 91 A HA -0.100 4.211 4.320 -0.014 0.000 0.218 91 A C 2.112 179.652 177.584 -0.072 0.000 1.157 91 A CA 1.199 53.189 52.037 -0.079 0.000 0.670 91 A CB -0.304 18.717 19.000 0.035 0.000 0.804 91 A HN 0.609 nan 8.150 nan 0.000 0.453 92 Q N -0.775 119.000 119.800 -0.041 0.000 2.049 92 Q HA -0.055 4.276 4.340 -0.014 0.000 0.198 92 Q C 2.279 178.156 176.000 -0.205 0.000 0.971 92 Q CA 1.087 56.879 55.803 -0.017 0.000 0.833 92 Q CB -0.410 28.352 28.738 0.039 0.000 0.896 92 Q HN 0.661 nan 8.270 nan 0.000 0.434 93 G N 0.215 108.857 108.800 -0.264 0.000 2.476 93 G HA2 -0.257 3.694 3.960 -0.014 0.000 0.218 93 G HA3 -0.257 3.694 3.960 -0.014 0.000 0.218 93 G C 1.472 176.258 174.900 -0.189 0.000 1.164 93 G CA 1.150 46.085 45.100 -0.275 0.000 0.768 93 G HN 0.225 nan 8.290 nan 0.000 0.560 94 V N 1.559 121.308 119.914 -0.276 0.000 2.307 94 V HA -0.102 4.009 4.120 -0.014 0.000 0.245 94 V C 3.323 179.368 176.094 -0.082 0.000 1.045 94 V CA 1.948 64.123 62.300 -0.208 0.000 1.024 94 V CB -1.017 30.617 31.823 -0.316 0.000 0.651 94 V HN 0.510 nan 8.190 nan 0.000 0.449 95 A N -0.036 122.755 122.820 -0.048 0.000 1.849 95 A HA -0.316 3.996 4.320 -0.014 0.000 0.217 95 A C 2.144 179.773 177.584 0.075 0.000 1.202 95 A CA 2.424 54.488 52.037 0.045 0.000 0.629 95 A CB -1.010 18.084 19.000 0.158 0.000 0.834 95 A HN 0.501 nan 8.150 nan 0.000 0.447 96 F N 1.163 121.035 119.950 -0.131 0.000 2.115 96 F HA -0.236 4.280 4.527 -0.018 0.000 0.300 96 F C 2.692 178.449 175.800 -0.072 0.000 1.092 96 F CA 2.123 60.022 58.000 -0.169 0.000 1.245 96 F CB -0.215 38.505 39.000 -0.466 0.000 0.995 96 F HN 0.214 nan 8.300 nan 0.000 0.481 97 S N -0.333 115.463 115.700 0.160 0.000 2.355 97 S HA -0.195 4.266 4.470 -0.014 0.000 0.222 97 S C 2.202 176.835 174.600 0.055 0.000 1.031 97 S CA 1.385 59.694 58.200 0.181 0.000 0.993 97 S CB -0.611 62.680 63.200 0.151 0.000 0.859 97 S HN 0.595 nan 8.310 nan 0.000 0.453 98 S N 2.528 118.229 115.700 0.002 0.000 2.383 98 S HA -0.065 4.397 4.470 -0.014 0.000 0.229 98 S C 2.062 176.646 174.600 -0.027 0.000 1.030 98 S CA 0.973 59.164 58.200 -0.015 0.000 1.002 98 S CB -0.679 62.512 63.200 -0.015 0.000 0.829 98 S HN 0.537 nan 8.310 nan 0.000 0.467 99 A N 1.979 124.762 122.820 -0.061 0.000 1.898 99 A HA 0.064 4.375 4.320 -0.014 0.000 0.216 99 A C 2.305 179.829 177.584 -0.100 0.000 1.181 99 A CA 1.427 53.410 52.037 -0.089 0.000 0.620 99 A CB -0.610 18.316 19.000 -0.123 0.000 0.819 99 A HN 0.441 nan 8.150 nan 0.000 0.442 100 R N -0.453 119.970 120.500 -0.129 0.000 2.096 100 R HA 0.017 4.349 4.340 -0.014 0.000 0.235 100 R C 1.423 177.736 176.300 0.022 0.000 1.127 100 R CA 1.279 57.333 56.100 -0.076 0.000 0.968 100 R CB -0.374 29.880 30.300 -0.076 0.000 0.861 100 R HN 0.532 nan 8.270 nan 0.000 0.440 101 L N -0.807 120.440 121.223 0.039 0.000 2.592 101 L HA 0.312 4.643 4.340 -0.014 0.000 0.227 101 L C 0.997 177.868 176.870 0.001 0.000 1.127 101 L CA 0.255 55.108 54.840 0.021 0.000 0.884 101 L CB 0.168 42.212 42.059 -0.025 0.000 1.065 101 L HN 0.349 nan 8.230 nan 0.000 0.457 102 G N 1.478 110.274 108.800 -0.007 0.000 2.341 102 G HA2 -0.240 3.712 3.960 -0.014 0.000 0.292 102 G HA3 -0.240 3.712 3.960 -0.014 0.000 0.292 102 G C 0.095 174.995 174.900 0.001 0.000 1.021 102 G CA 0.458 45.554 45.100 -0.006 0.000 0.905 102 G HN 0.259 nan 8.290 nan 0.000 0.508 103 V N -2.583 117.330 119.914 -0.001 0.000 2.409 103 V HA 0.569 4.681 4.120 -0.014 0.000 0.291 103 V C 0.524 176.627 176.094 0.015 0.000 1.020 103 V CA -1.918 60.387 62.300 0.008 0.000 0.848 103 V CB 1.617 33.440 31.823 -0.001 0.000 0.990 103 V HN 0.283 nan 8.190 nan 0.000 0.430 104 K N 3.187 123.605 120.400 0.031 0.000 2.416 104 K HA 0.582 4.893 4.320 -0.014 0.000 0.283 104 K C 0.153 176.796 176.600 0.072 0.000 1.037 104 K CA 0.320 56.636 56.287 0.049 0.000 0.995 104 K CB 1.098 33.637 32.500 0.064 0.000 0.938 104 K HN 0.988 nan 8.250 nan 0.000 0.475 105 A N 3.545 126.386 122.820 0.035 0.000 2.356 105 A HA 0.691 5.002 4.320 -0.014 0.000 0.323 105 A C -1.411 176.150 177.584 -0.038 0.000 1.119 105 A CA -0.810 51.231 52.037 0.008 0.000 0.790 105 A CB 1.092 20.078 19.000 -0.023 0.000 1.273 105 A HN 0.638 nan 8.150 nan 0.000 0.452 106 L N 1.668 122.826 121.223 -0.108 0.000 2.409 106 L HA 0.736 5.067 4.340 -0.014 0.000 0.272 106 L C -1.577 175.204 176.870 -0.148 0.000 0.980 106 L CA -0.230 54.506 54.840 -0.174 0.000 0.826 106 L CB 1.523 43.362 42.059 -0.368 0.000 1.268 106 L HN 0.605 nan 8.230 nan 0.000 0.407 107 I N 5.674 126.191 120.570 -0.089 0.000 2.355 107 I HA 0.402 4.563 4.170 -0.014 0.000 0.288 107 I C -0.654 175.459 176.117 -0.006 0.000 0.999 107 I CA -0.650 60.626 61.300 -0.041 0.000 1.163 107 I CB 1.731 39.726 38.000 -0.008 0.000 1.316 107 I HN 0.313 nan 8.210 nan 0.000 0.454 108 V N 6.906 126.835 119.914 0.025 0.000 2.439 108 V HA 0.551 4.662 4.120 -0.014 0.000 0.282 108 V C 0.143 176.323 176.094 0.144 0.000 1.039 108 V CA -0.521 61.817 62.300 0.062 0.000 0.913 108 V CB 1.115 32.966 31.823 0.045 0.000 0.983 108 V HN 0.651 nan 8.190 nan 0.000 0.460 109 M N 4.693 124.379 119.600 0.142 0.000 2.619 109 M HA 0.567 5.038 4.480 -0.014 0.000 0.297 109 M C -2.793 173.610 176.300 0.172 0.000 1.229 109 M CA -2.008 53.410 55.300 0.198 0.000 0.860 109 M CB 2.320 35.008 32.600 0.147 0.000 1.741 109 M HN 0.262 nan 8.290 nan 0.000 0.462 110 P HA -0.023 nan 4.420 nan 0.000 0.272 110 P C 0.501 177.851 177.300 0.083 0.000 1.239 110 P CA 0.297 63.481 63.100 0.140 0.000 0.807 110 P CB 0.188 31.985 31.700 0.163 0.000 0.951 111 T N -2.383 112.194 114.554 0.039 0.000 2.942 111 T HA 0.098 4.439 4.350 -0.014 0.000 0.265 111 T C 0.949 175.663 174.700 0.024 0.000 1.062 111 T CA 0.887 62.997 62.100 0.017 0.000 1.139 111 T CB -0.227 68.626 68.868 -0.024 0.000 0.883 111 T HN 0.475 nan 8.240 nan 0.000 0.468 112 A N 1.258 124.094 122.820 0.028 0.000 3.064 112 A HA 0.617 4.929 4.320 -0.014 0.000 0.339 112 A C 1.101 178.705 177.584 0.033 0.000 1.078 112 A CA -0.660 51.392 52.037 0.024 0.000 0.869 112 A CB 0.121 19.129 19.000 0.014 0.000 1.067 112 A HN 0.216 nan 8.150 nan 0.000 0.480 113 T N 0.807 115.386 114.554 0.041 0.000 2.673 113 T HA 0.445 4.786 4.350 -0.014 0.000 0.248 113 T C 0.809 175.529 174.700 0.033 0.000 1.080 113 T CA 1.377 63.505 62.100 0.046 0.000 1.203 113 T CB -0.034 68.870 68.868 0.060 0.000 0.893 113 T HN 1.772 nan 8.240 nan 0.000 0.404 114 A N 0.576 123.414 122.820 0.030 0.000 1.164 114 A HA 0.339 4.651 4.320 -0.014 0.000 0.207 114 A C 0.339 177.937 177.584 0.024 0.000 0.935 114 A CA -0.322 51.730 52.037 0.025 0.000 0.636 114 A CB -0.441 18.573 19.000 0.024 0.000 0.522 114 A HN 0.173 nan 8.150 nan 0.000 0.322 115 D N 1.045 121.457 120.400 0.019 0.000 2.569 115 D HA -0.264 4.367 4.640 -0.014 0.000 0.191 115 D C 1.802 178.110 176.300 0.013 0.000 1.042 115 D CA 2.283 56.292 54.000 0.015 0.000 0.873 115 D CB -0.012 40.795 40.800 0.012 0.000 0.946 115 D HN 0.803 nan 8.370 nan 0.000 0.467 116 I N 0.397 120.977 120.570 0.016 0.000 2.113 116 I HA -0.356 3.805 4.170 -0.014 0.000 0.242 116 I C 1.985 178.111 176.117 0.015 0.000 1.057 116 I CA 1.739 63.047 61.300 0.014 0.000 1.314 116 I CB -0.023 37.990 38.000 0.022 0.000 1.022 116 I HN 0.090 nan 8.210 nan 0.000 0.408 117 K N -0.231 120.185 120.400 0.026 0.000 2.217 117 K HA -0.050 4.262 4.320 -0.014 0.000 0.202 117 K C 1.849 178.473 176.600 0.040 0.000 1.051 117 K CA 0.942 57.252 56.287 0.038 0.000 0.952 117 K CB 0.037 32.561 32.500 0.040 0.000 0.736 117 K HN 0.315 nan 8.250 nan 0.000 0.453 118 V N 1.913 121.845 119.914 0.030 0.000 2.788 118 V HA -0.137 3.975 4.120 -0.014 0.000 0.251 118 V C 1.327 177.429 176.094 0.015 0.000 1.068 118 V CA 1.587 63.904 62.300 0.029 0.000 1.090 118 V CB -0.176 31.663 31.823 0.027 0.000 0.710 118 V HN 0.215 nan 8.190 nan 0.000 0.467 119 D N 0.239 120.639 120.400 -0.001 0.000 2.271 119 D HA 0.071 4.702 4.640 -0.014 0.000 0.206 119 D C 2.181 178.444 176.300 -0.062 0.000 0.967 119 D CA 1.199 55.184 54.000 -0.025 0.000 0.867 119 D CB 0.116 40.899 40.800 -0.029 0.000 0.960 119 D HN 0.408 nan 8.370 nan 0.000 0.509 120 A N 0.875 123.664 122.820 -0.052 0.000 1.873 120 A HA -0.111 4.200 4.320 -0.014 0.000 0.215 120 A C 2.478 180.022 177.584 -0.067 0.000 1.186 120 A CA 1.057 53.021 52.037 -0.121 0.000 0.616 120 A CB -0.764 18.237 19.000 0.001 0.000 0.823 120 A HN 0.096 nan 8.150 nan 0.000 0.442 121 V N -0.194 119.761 119.914 0.069 0.000 2.223 121 V HA -0.282 3.829 4.120 -0.014 0.000 0.244 121 V C 2.589 178.730 176.094 0.078 0.000 1.045 121 V CA 2.367 64.749 62.300 0.138 0.000 1.000 121 V CB -0.824 31.059 31.823 0.100 0.000 0.635 121 V HN 0.558 nan 8.190 nan 0.000 0.445 122 R N -0.166 120.351 120.500 0.028 0.000 2.140 122 R HA -0.221 4.110 4.340 -0.014 0.000 0.250 122 R C 2.260 178.552 176.300 -0.012 0.000 1.150 122 R CA 1.783 57.889 56.100 0.009 0.000 0.966 122 R CB -1.019 29.277 30.300 -0.005 0.000 0.869 122 R HN 0.661 nan 8.270 nan 0.000 0.445 123 G N 0.466 109.221 108.800 -0.075 0.000 2.701 123 G HA2 -0.298 3.654 3.960 -0.014 0.000 0.215 123 G HA3 -0.298 3.654 3.960 -0.014 0.000 0.215 123 G C 0.965 175.815 174.900 -0.083 0.000 1.297 123 G CA 1.090 46.094 45.100 -0.161 0.000 0.807 123 G HN 0.207 nan 8.290 nan 0.000 0.608 124 F N 1.569 121.549 119.950 0.049 0.000 2.101 124 F HA -0.066 4.452 4.527 -0.016 0.000 0.298 124 F C 2.249 178.049 175.800 -0.000 0.000 1.076 124 F CA 1.712 59.757 58.000 0.075 0.000 1.248 124 F CB -0.624 38.463 39.000 0.145 0.000 0.999 124 F HN 0.516 nan 8.300 nan 0.000 0.488 125 G N -2.884 106.023 108.800 0.179 0.000 2.445 125 G HA2 0.337 4.288 3.960 -0.014 0.000 0.104 125 G HA3 0.337 4.288 3.960 -0.014 0.000 0.104 125 G C 0.422 175.354 174.900 0.053 0.000 0.958 125 G CA 0.005 45.147 45.100 0.070 0.000 1.324 125 G HN 0.561 nan 8.290 nan 0.000 0.549 126 G N 0.681 109.510 108.800 0.047 0.000 2.987 126 G HA2 0.128 4.079 3.960 -0.014 0.000 0.271 126 G HA3 0.128 4.079 3.960 -0.014 0.000 0.271 126 G C -0.182 174.728 174.900 0.016 0.000 0.332 126 G CA 1.096 46.211 45.100 0.026 0.000 1.198 126 G HN 0.667 nan 8.290 nan 0.000 0.223 127 E N -0.173 120.026 120.200 -0.002 0.000 2.229 127 E HA 0.429 4.770 4.350 -0.014 0.000 0.283 127 E C 0.721 177.309 176.600 -0.020 0.000 1.030 127 E CA -0.419 55.975 56.400 -0.010 0.000 0.836 127 E CB 1.426 31.116 29.700 -0.016 0.000 1.068 127 E HN 0.655 nan 8.360 nan 0.000 0.401 128 V N 1.354 121.264 119.914 -0.006 0.000 2.850 128 V HA 0.631 4.742 4.120 -0.014 0.000 0.315 128 V C -0.722 175.370 176.094 -0.004 0.000 1.064 128 V CA -1.195 61.103 62.300 -0.002 0.000 0.979 128 V CB 1.489 33.324 31.823 0.021 0.000 1.039 128 V HN 0.478 nan 8.190 nan 0.000 0.452 129 L N 3.211 124.433 121.223 -0.001 0.000 2.404 129 L HA 0.593 4.924 4.340 -0.014 0.000 0.272 129 L C -0.723 176.180 176.870 0.055 0.000 0.980 129 L CA -0.421 54.425 54.840 0.009 0.000 0.836 129 L CB 1.554 43.591 42.059 -0.037 0.000 1.238 129 L HN 0.629 nan 8.230 nan 0.000 0.408 130 L N 6.115 127.384 121.223 0.077 0.000 2.437 130 L HA 0.306 4.637 4.340 -0.014 0.000 0.243 130 L C -0.390 176.573 176.870 0.155 0.000 1.346 130 L CA 0.239 55.136 54.840 0.096 0.000 1.233 130 L CB -1.258 40.840 42.059 0.065 0.000 1.436 130 L HN 0.519 nan 8.230 nan 0.000 0.416 131 H N 0.528 119.606 119.070 0.014 0.000 2.708 131 H HA 0.733 5.280 4.556 -0.015 0.000 0.320 131 H C -0.133 175.196 175.328 0.002 0.000 0.991 131 H CA 0.167 56.218 56.048 0.006 0.000 1.243 131 H CB 1.257 31.017 29.762 -0.003 0.000 1.446 131 H HN 0.468 nan 8.280 nan 0.000 0.502 132 G N 2.275 110.995 108.800 -0.134 0.000 2.435 132 G HA2 0.472 4.423 3.960 -0.014 0.000 0.228 132 G HA3 0.472 4.423 3.960 -0.014 0.000 0.228 132 G C -0.839 174.001 174.900 -0.100 0.000 1.198 132 G CA 0.006 45.049 45.100 -0.095 0.000 0.948 132 G HN 0.964 nan 8.290 nan 0.000 0.487 133 A N -1.329 121.476 122.820 -0.025 0.000 2.571 133 A HA 0.374 4.686 4.320 -0.014 0.000 0.194 133 A C 0.176 177.779 177.584 0.030 0.000 1.772 133 A CA 1.001 53.031 52.037 -0.011 0.000 1.517 133 A CB -0.400 18.578 19.000 -0.038 0.000 1.337 133 A HN 0.827 nan 8.150 nan 0.000 0.362 134 N N -1.752 116.970 118.700 0.037 0.000 2.483 134 N HA 0.640 5.371 4.740 -0.014 0.000 0.285 134 N C 0.309 175.901 175.510 0.137 0.000 1.210 134 N CA -0.426 52.672 53.050 0.080 0.000 0.931 134 N CB 0.858 39.374 38.487 0.048 0.000 1.220 134 N HN 0.171 nan 8.380 nan 0.000 0.542 135 F N 0.878 120.849 119.950 0.035 0.000 2.094 135 F HA -0.005 4.514 4.527 -0.014 0.000 0.291 135 F C 1.528 177.364 175.800 0.059 0.000 1.109 135 F CA 1.510 59.542 58.000 0.053 0.000 1.221 135 F CB -0.316 38.721 39.000 0.060 0.000 1.014 135 F HN 0.522 nan 8.300 nan 0.000 0.473 136 D N 0.296 120.642 120.400 -0.089 0.000 2.244 136 D HA -0.295 4.337 4.640 -0.014 0.000 0.197 136 D C 1.964 178.145 176.300 -0.198 0.000 1.006 136 D CA 1.829 55.728 54.000 -0.170 0.000 0.888 136 D CB -0.569 40.216 40.800 -0.026 0.000 0.912 136 D HN 0.553 nan 8.370 nan 0.000 0.452 137 E N 0.323 120.450 120.200 -0.121 0.000 2.106 137 E HA -0.075 4.267 4.350 -0.014 0.000 0.192 137 E C 2.180 178.744 176.600 -0.061 0.000 0.984 137 E CA 0.699 57.058 56.400 -0.069 0.000 0.806 137 E CB 0.061 29.740 29.700 -0.035 0.000 0.750 137 E HN 0.245 nan 8.360 nan 0.000 0.458 138 A N 1.399 124.131 122.820 -0.146 0.000 1.897 138 A HA -0.173 4.138 4.320 -0.014 0.000 0.215 138 A C 2.015 179.501 177.584 -0.163 0.000 1.181 138 A CA 1.438 53.421 52.037 -0.091 0.000 0.620 138 A CB -0.281 18.665 19.000 -0.090 0.000 0.821 138 A HN 0.078 nan 8.150 nan 0.000 0.443 139 K N -0.147 120.021 120.400 -0.387 0.000 2.288 139 K HA 0.063 4.375 4.320 -0.014 0.000 0.201 139 K C 1.933 178.416 176.600 -0.196 0.000 1.048 139 K CA 1.010 57.132 56.287 -0.274 0.000 0.956 139 K CB -0.266 31.967 32.500 -0.444 0.000 0.746 139 K HN 0.322 nan 8.250 nan 0.000 0.461 140 A N 1.292 124.016 122.820 -0.160 0.000 1.930 140 A HA -0.141 4.171 4.320 -0.014 0.000 0.217 140 A C 1.982 179.518 177.584 -0.080 0.000 1.175 140 A CA 1.469 53.435 52.037 -0.117 0.000 0.627 140 A CB -0.342 18.614 19.000 -0.075 0.000 0.815 140 A HN 0.195 nan 8.150 nan 0.000 0.443 141 K N 0.287 120.656 120.400 -0.052 0.000 1.984 141 K HA 0.063 4.374 4.320 -0.014 0.000 0.209 141 K C 2.138 178.710 176.600 -0.048 0.000 1.046 141 K CA 1.606 57.849 56.287 -0.074 0.000 0.934 141 K CB -0.918 31.508 32.500 -0.124 0.000 0.717 141 K HN 0.296 nan 8.250 nan 0.000 0.438 142 A N 0.897 123.717 122.820 0.001 0.000 1.870 142 A HA -0.241 4.071 4.320 -0.014 0.000 0.219 142 A C 2.364 180.010 177.584 0.104 0.000 1.224 142 A CA 2.463 54.569 52.037 0.115 0.000 0.650 142 A CB -1.119 18.115 19.000 0.390 0.000 0.836 142 A HN 0.361 nan 8.150 nan 0.000 0.454 143 I N -0.440 120.108 120.570 -0.037 0.000 2.315 143 I HA -0.298 3.863 4.170 -0.014 0.000 0.251 143 I C 2.392 178.488 176.117 -0.035 0.000 1.125 143 I CA 1.923 63.147 61.300 -0.127 0.000 1.392 143 I CB -0.287 37.514 38.000 -0.331 0.000 1.065 143 I HN 0.631 nan 8.210 nan 0.000 0.424 144 E N 1.198 121.381 120.200 -0.029 0.000 1.997 144 E HA -0.240 4.101 4.350 -0.014 0.000 0.201 144 E C 2.261 178.891 176.600 0.050 0.000 1.011 144 E CA 1.623 58.019 56.400 -0.006 0.000 0.847 144 E CB -0.328 29.356 29.700 -0.026 0.000 0.787 144 E HN 0.326 nan 8.360 nan 0.000 0.472 145 L N 0.785 122.049 121.223 0.070 0.000 2.151 145 L HA -0.341 3.990 4.340 -0.014 0.000 0.219 145 L C 2.622 179.695 176.870 0.338 0.000 1.083 145 L CA 1.289 56.239 54.840 0.184 0.000 0.782 145 L CB -0.675 41.444 42.059 0.099 0.000 0.891 145 L HN 0.247 nan 8.230 nan 0.000 0.439 146 S N -0.671 115.196 115.700 0.278 0.000 2.502 146 S HA -0.278 4.184 4.470 -0.014 0.000 0.219 146 S C 1.702 176.394 174.600 0.153 0.000 1.064 146 S CA 1.649 60.017 58.200 0.280 0.000 1.173 146 S CB -0.343 62.968 63.200 0.184 0.000 1.118 146 S HN 0.457 nan 8.310 nan 0.000 0.406 147 Q N 0.632 120.485 119.800 0.088 0.000 2.129 147 Q HA -0.358 3.973 4.340 -0.014 0.000 0.218 147 Q C 2.295 178.316 176.000 0.035 0.000 1.040 147 Q CA 2.517 58.346 55.803 0.043 0.000 0.913 147 Q CB -0.627 28.121 28.738 0.017 0.000 1.030 147 Q HN 0.682 nan 8.270 nan 0.000 0.419 148 Q N 0.177 120.007 119.800 0.051 0.000 1.969 148 Q HA -0.109 4.222 4.340 -0.014 0.000 0.198 148 Q C 2.036 178.039 176.000 0.006 0.000 0.978 148 Q CA 1.051 56.873 55.803 0.032 0.000 0.830 148 Q CB -0.142 28.619 28.738 0.038 0.000 0.896 148 Q HN 0.372 nan 8.270 nan 0.000 0.431 149 Q N -0.168 119.648 119.800 0.027 0.000 2.472 149 Q HA 0.060 4.392 4.340 -0.014 0.000 0.208 149 Q C 0.816 176.597 176.000 -0.366 0.000 0.958 149 Q CA 0.886 56.591 55.803 -0.163 0.000 0.932 149 Q CB 0.646 29.297 28.738 -0.144 0.000 1.007 149 Q HN 0.697 nan 8.270 nan 0.000 0.508 150 G N 1.234 109.925 108.800 -0.182 0.000 2.143 150 G HA2 -0.266 3.685 3.960 -0.014 0.000 0.248 150 G HA3 -0.266 3.685 3.960 -0.014 0.000 0.248 150 G C -0.121 174.670 174.900 -0.183 0.000 0.991 150 G CA -0.146 44.861 45.100 -0.155 0.000 0.689 150 G HN 0.263 nan 8.290 nan 0.000 0.522 151 F N 1.037 121.016 119.950 0.048 0.000 2.545 151 F HA 0.428 4.946 4.527 -0.015 0.000 0.348 151 F C 1.405 177.260 175.800 0.092 0.000 1.163 151 F CA 0.665 58.700 58.000 0.059 0.000 1.331 151 F CB 0.586 39.623 39.000 0.062 0.000 1.138 151 F HN -0.025 nan 8.300 nan 0.000 0.602 152 T N 2.970 117.689 114.554 0.274 0.000 2.733 152 T HA 0.023 4.365 4.350 -0.014 0.000 0.294 152 T C -0.433 174.410 174.700 0.237 0.000 0.956 152 T CA -0.551 61.679 62.100 0.216 0.000 0.987 152 T CB 0.256 69.203 68.868 0.132 0.000 0.920 152 T HN 0.504 nan 8.240 nan 0.000 0.470 153 W N 4.721 126.086 121.300 0.108 0.000 2.264 153 W HA 0.324 4.977 4.660 -0.013 0.000 0.331 153 W C -1.354 175.228 176.519 0.106 0.000 1.364 153 W CA -0.314 57.088 57.345 0.096 0.000 1.253 153 W CB 0.438 29.943 29.460 0.075 0.000 1.215 153 W HN 0.276 nan 8.180 nan 0.000 0.561 154 V N 9.069 128.630 119.914 -0.588 0.000 2.325 154 V HA 0.159 4.270 4.120 -0.014 0.000 0.280 154 V C -1.905 173.875 176.094 -0.523 0.000 1.016 154 V CA -1.893 60.169 62.300 -0.396 0.000 0.818 154 V CB 1.165 32.838 31.823 -0.250 0.000 1.019 154 V HN 0.388 nan 8.190 nan 0.000 0.434 155 P HA 0.174 nan 4.420 nan 0.000 0.268 155 P C -1.999 175.222 177.300 -0.131 0.000 1.204 155 P CA -1.310 61.744 63.100 -0.076 0.000 0.768 155 P CB 0.514 32.297 31.700 0.139 0.000 0.842 156 P HA -0.083 nan 4.420 nan 0.000 0.221 156 P C 0.609 177.897 177.300 -0.020 0.000 1.150 156 P CA 1.487 64.131 63.100 -0.759 0.000 0.800 156 P CB -0.127 31.209 31.700 -0.606 0.000 0.787 157 F N -3.272 116.685 119.950 0.013 0.000 2.072 157 F HA 0.386 4.904 4.527 -0.015 0.000 0.284 157 F C 0.314 176.382 175.800 0.446 0.000 0.941 157 F CA -0.507 57.627 58.000 0.224 0.000 1.151 157 F CB -0.844 38.298 39.000 0.237 0.000 1.308 157 F HN -0.392 nan 8.300 nan 0.000 0.677 158 D N 2.242 122.335 120.400 -0.511 0.000 2.483 158 D HA 0.024 4.656 4.640 -0.014 0.000 0.261 158 D C -1.036 175.493 176.300 0.382 0.000 1.318 158 D CA 1.279 55.307 54.000 0.046 0.000 1.201 158 D CB -0.759 39.891 40.800 -0.249 0.000 1.127 158 D HN 0.612 nan 8.370 nan 0.000 0.519 159 H N 0.663 120.002 119.070 0.449 0.000 3.159 159 H HA 0.107 4.654 4.556 -0.014 0.000 0.313 159 H C -2.065 173.413 175.328 0.251 0.000 1.071 159 H CA -1.038 55.176 56.048 0.275 0.000 1.451 159 H CB 1.705 31.584 29.762 0.195 0.000 2.075 159 H HN -0.000 nan 8.280 nan 0.000 0.443 160 P HA -0.239 nan 4.420 nan 0.000 0.216 160 P C 1.568 179.179 177.300 0.519 0.000 1.153 160 P CA 1.381 64.793 63.100 0.520 0.000 0.858 160 P CB 0.241 32.133 31.700 0.321 0.000 0.789 161 M N -0.998 118.927 119.600 0.541 0.000 2.099 161 M HA -0.076 4.395 4.480 -0.014 0.000 0.262 161 M C 2.226 178.607 176.300 0.135 0.000 1.067 161 M CA 1.237 56.677 55.300 0.233 0.000 1.124 161 M CB -1.733 30.875 32.600 0.013 0.000 1.353 161 M HN -0.191 nan 8.290 nan 0.000 0.410 162 V N 0.605 120.584 119.914 0.109 0.000 2.295 162 V HA -0.271 3.840 4.120 -0.014 0.000 0.246 162 V C 2.390 178.573 176.094 0.149 0.000 1.049 162 V CA 1.580 63.947 62.300 0.111 0.000 1.024 162 V CB -0.624 31.293 31.823 0.156 0.000 0.648 162 V HN 0.340 nan 8.190 nan 0.000 0.447 163 I N 0.680 121.342 120.570 0.154 0.000 2.099 163 I HA -0.284 3.877 4.170 -0.014 0.000 0.239 163 I C 2.730 178.826 176.117 -0.036 0.000 1.066 163 I CA 1.772 63.068 61.300 -0.007 0.000 1.324 163 I CB -0.801 37.078 38.000 -0.202 0.000 1.037 163 I HN 0.267 nan 8.210 nan 0.000 0.401 164 A N 1.008 123.875 122.820 0.080 0.000 1.927 164 A HA -0.225 4.087 4.320 -0.014 0.000 0.220 164 A C 2.443 180.063 177.584 0.060 0.000 1.185 164 A CA 2.250 54.360 52.037 0.121 0.000 0.639 164 A CB -1.670 17.497 19.000 0.278 0.000 0.820 164 A HN 0.523 nan 8.150 nan 0.000 0.451 165 G N -1.297 107.544 108.800 0.068 0.000 2.448 165 G HA2 -0.176 3.775 3.960 -0.014 0.000 0.219 165 G HA3 -0.176 3.775 3.960 -0.014 0.000 0.219 165 G C 1.503 176.423 174.900 0.033 0.000 1.127 165 G CA 0.945 46.074 45.100 0.049 0.000 0.766 165 G HN 0.575 nan 8.290 nan 0.000 0.552 166 Q N 0.433 120.258 119.800 0.040 0.000 2.137 166 Q HA -0.007 4.324 4.340 -0.014 0.000 0.198 166 Q C 2.773 178.741 176.000 -0.052 0.000 0.960 166 Q CA 1.093 56.909 55.803 0.021 0.000 0.847 166 Q CB -0.857 27.901 28.738 0.033 0.000 0.915 166 Q HN 0.429 nan 8.270 nan 0.000 0.448 167 G N 0.940 109.700 108.800 -0.067 0.000 2.499 167 G HA2 -0.288 3.664 3.960 -0.014 0.000 0.221 167 G HA3 -0.288 3.664 3.960 -0.014 0.000 0.221 167 G C 1.448 176.319 174.900 -0.049 0.000 1.109 167 G CA 1.419 46.468 45.100 -0.086 0.000 0.749 167 G HN 0.301 nan 8.290 nan 0.000 0.568 168 T N 0.569 115.109 114.554 -0.023 0.000 2.685 168 T HA -0.201 4.140 4.350 -0.014 0.000 0.268 168 T C 2.203 176.911 174.700 0.014 0.000 1.034 168 T CA 1.328 63.431 62.100 0.004 0.000 1.149 168 T CB -0.200 68.643 68.868 -0.041 0.000 0.860 168 T HN 0.282 nan 8.240 nan 0.000 0.449 169 L N 0.252 121.460 121.223 -0.025 0.000 2.012 169 L HA -0.130 4.201 4.340 -0.014 0.000 0.210 169 L C 2.724 179.571 176.870 -0.039 0.000 1.073 169 L CA 1.697 56.517 54.840 -0.033 0.000 0.748 169 L CB -0.592 41.412 42.059 -0.091 0.000 0.891 169 L HN 0.294 nan 8.230 nan 0.000 0.431 170 A N -0.062 122.720 122.820 -0.062 0.000 1.865 170 A HA -0.261 4.050 4.320 -0.014 0.000 0.217 170 A C 2.259 179.816 177.584 -0.045 0.000 1.191 170 A CA 1.908 53.903 52.037 -0.070 0.000 0.623 170 A CB -1.080 17.863 19.000 -0.094 0.000 0.826 170 A HN 0.514 nan 8.150 nan 0.000 0.444 171 L N -0.105 121.103 121.223 -0.025 0.000 1.991 171 L HA -0.317 4.015 4.340 -0.014 0.000 0.221 171 L C 2.634 179.507 176.870 0.005 0.000 1.079 171 L CA 2.804 57.643 54.840 -0.002 0.000 0.778 171 L CB -0.884 41.194 42.059 0.033 0.000 0.893 171 L HN 0.621 nan 8.230 nan 0.000 0.437 172 E N -0.423 119.794 120.200 0.029 0.000 2.021 172 E HA -0.314 4.027 4.350 -0.014 0.000 0.200 172 E C 2.058 178.652 176.600 -0.011 0.000 1.015 172 E CA 1.340 57.754 56.400 0.023 0.000 0.824 172 E CB -0.424 29.306 29.700 0.051 0.000 0.762 172 E HN 0.281 nan 8.360 nan 0.000 0.454 173 L N 1.502 122.711 121.223 -0.023 0.000 2.017 173 L HA -0.280 4.052 4.340 -0.014 0.000 0.234 173 L C 2.349 179.194 176.870 -0.042 0.000 1.097 173 L CA 1.817 56.633 54.840 -0.038 0.000 0.816 173 L CB -0.884 41.143 42.059 -0.054 0.000 0.914 173 L HN 0.219 nan 8.230 nan 0.000 0.444 174 L N -1.518 119.675 121.223 -0.049 0.000 2.081 174 L HA -0.296 4.035 4.340 -0.014 0.000 0.212 174 L C 2.523 179.359 176.870 -0.056 0.000 1.080 174 L CA 1.719 56.523 54.840 -0.060 0.000 0.754 174 L CB -0.540 41.482 42.059 -0.062 0.000 0.893 174 L HN 0.509 nan 8.230 nan 0.000 0.433 175 Q N -0.844 118.931 119.800 -0.041 0.000 2.389 175 Q HA -0.131 4.200 4.340 -0.014 0.000 0.204 175 Q C 2.095 178.076 176.000 -0.031 0.000 0.944 175 Q CA 0.639 56.419 55.803 -0.038 0.000 0.908 175 Q CB 0.288 29.007 28.738 -0.032 0.000 1.002 175 Q HN 0.516 nan 8.270 nan 0.000 0.493 176 Q N -0.568 119.215 119.800 -0.027 0.000 2.354 176 Q HA -0.003 4.329 4.340 -0.014 0.000 0.203 176 Q C -0.307 175.688 176.000 -0.009 0.000 0.933 176 Q CA 0.493 56.285 55.803 -0.018 0.000 0.901 176 Q CB 0.843 29.570 28.738 -0.018 0.000 1.007 176 Q HN 0.048 nan 8.270 nan 0.000 0.495 177 D N -1.400 118.989 120.400 -0.017 0.000 2.296 177 D HA 0.153 4.784 4.640 -0.014 0.000 0.224 177 D C -0.782 175.489 176.300 -0.048 0.000 1.324 177 D CA -0.003 53.998 54.000 0.003 0.000 0.940 177 D CB 0.946 41.757 40.800 0.019 0.000 1.492 177 D HN 0.033 nan 8.370 nan 0.000 0.531 178 A N 2.545 125.287 122.820 -0.130 0.000 2.238 178 A HA -0.037 4.274 4.320 -0.014 0.000 0.208 178 A C 1.007 178.361 177.584 -0.384 0.000 1.177 178 A CA 0.468 52.352 52.037 -0.254 0.000 0.804 178 A CB -0.162 18.680 19.000 -0.265 0.000 0.823 178 A HN 0.548 nan 8.150 nan 0.000 0.482 179 H N -0.171 118.893 119.070 -0.010 0.000 2.567 179 H HA 0.264 4.810 4.556 -0.016 0.000 0.294 179 H C -0.201 175.125 175.328 -0.003 0.000 1.050 179 H CA -0.094 55.951 56.048 -0.006 0.000 1.168 179 H CB -0.254 29.507 29.762 -0.002 0.000 1.422 179 H HN 0.348 nan 8.280 nan 0.000 0.562 180 L N 0.904 122.138 121.223 0.019 0.000 2.426 180 L HA -0.001 4.331 4.340 -0.014 0.000 0.271 180 L C 1.216 178.091 176.870 0.008 0.000 1.169 180 L CA 0.115 54.964 54.840 0.015 0.000 0.836 180 L CB 0.877 42.924 42.059 -0.019 0.000 1.112 180 L HN 0.160 nan 8.230 nan 0.000 0.465 181 D N 1.398 121.809 120.400 0.019 0.000 2.566 181 D HA 0.131 4.762 4.640 -0.014 0.000 0.253 181 D C 0.332 176.612 176.300 -0.032 0.000 0.992 181 D CA 0.696 54.703 54.000 0.011 0.000 0.940 181 D CB 0.643 41.471 40.800 0.046 0.000 1.095 181 D HN 0.458 nan 8.370 nan 0.000 0.480 182 R N 0.521 120.997 120.500 -0.040 0.000 2.725 182 R HA 0.655 4.986 4.340 -0.014 0.000 0.277 182 R C -1.105 175.085 176.300 -0.184 0.000 0.987 182 R CA -0.703 55.292 56.100 -0.175 0.000 0.901 182 R CB 2.972 33.133 30.300 -0.230 0.000 1.207 182 R HN -0.199 nan 8.270 nan 0.000 0.463 183 V N 2.617 122.315 119.914 -0.360 0.000 2.588 183 V HA 0.484 4.596 4.120 -0.014 0.000 0.304 183 V C -1.049 174.761 176.094 -0.474 0.000 1.042 183 V CA -0.787 61.360 62.300 -0.254 0.000 0.877 183 V CB 1.613 33.336 31.823 -0.167 0.000 0.996 183 V HN 0.520 nan 8.190 nan 0.000 0.425 184 F N 3.296 123.213 119.950 -0.055 0.000 2.420 184 F HA 0.694 5.212 4.527 -0.016 0.000 0.342 184 F C 0.088 175.861 175.800 -0.044 0.000 1.113 184 F CA -0.782 57.179 58.000 -0.064 0.000 1.059 184 F CB 1.893 40.869 39.000 -0.041 0.000 1.128 184 F HN 0.256 nan 8.300 nan 0.000 0.475 185 V N 5.707 125.655 119.914 0.056 0.000 2.531 185 V HA 0.552 4.663 4.120 -0.014 0.000 0.301 185 V C -2.353 173.747 176.094 0.011 0.000 1.034 185 V CA -2.604 59.693 62.300 -0.005 0.000 0.865 185 V CB 2.336 34.111 31.823 -0.080 0.000 0.995 185 V HN 0.432 nan 8.190 nan 0.000 0.424 186 P HA 0.239 nan 4.420 nan 0.000 0.271 186 P C -1.083 176.217 177.300 0.001 0.000 1.218 186 P CA 0.047 63.158 63.100 0.018 0.000 0.780 186 P CB 0.956 32.679 31.700 0.037 0.000 0.901 187 V N 2.753 122.671 119.914 0.007 0.000 2.340 187 V HA 0.397 4.509 4.120 -0.014 0.000 0.277 187 V C 1.072 177.140 176.094 -0.043 0.000 1.017 187 V CA -0.048 62.243 62.300 -0.014 0.000 0.820 187 V CB 0.836 32.656 31.823 -0.005 0.000 1.028 187 V HN 0.762 nan 8.190 nan 0.000 0.436 188 G N 3.302 112.051 108.800 -0.087 0.000 2.618 188 G HA2 0.260 4.211 3.960 -0.014 0.000 0.222 188 G HA3 0.260 4.211 3.960 -0.014 0.000 0.222 188 G C 1.279 175.951 174.900 -0.379 0.000 1.520 188 G CA 0.844 45.849 45.100 -0.158 0.000 0.930 188 G HN 0.766 nan 8.290 nan 0.000 0.547 189 G N -1.114 107.171 108.800 -0.858 0.000 2.595 189 G HA2 0.383 4.334 3.960 -0.014 0.000 0.213 189 G HA3 0.383 4.334 3.960 -0.014 0.000 0.213 189 G C 1.110 175.342 174.900 -1.113 0.000 1.141 189 G CA 0.939 44.780 45.100 -2.099 0.000 0.806 189 G HN 1.789 nan 8.290 nan 0.000 0.530 190 G N -1.102 107.490 108.800 -0.347 0.000 2.175 190 G HA2 -0.040 3.912 3.960 -0.014 0.000 0.182 190 G HA3 -0.040 3.912 3.960 -0.014 0.000 0.182 190 G C 1.242 176.416 174.900 0.457 0.000 1.003 190 G CA 0.653 45.922 45.100 0.282 0.000 0.666 190 G HN 0.887 nan 8.290 nan 0.000 0.506 191 G N 0.921 110.081 108.800 0.600 0.000 2.545 191 G HA2 -0.010 3.941 3.960 -0.014 0.000 0.217 191 G HA3 -0.010 3.941 3.960 -0.014 0.000 0.217 191 G C 1.780 176.736 174.900 0.093 0.000 1.218 191 G CA 1.775 47.152 45.100 0.462 0.000 0.787 191 G HN 1.044 nan 8.290 nan 0.000 0.571 192 L N 1.534 122.808 121.223 0.084 0.000 2.043 192 L HA 0.021 4.352 4.340 -0.014 0.000 0.212 192 L C 3.018 179.798 176.870 -0.151 0.000 1.075 192 L CA 2.427 57.187 54.840 -0.133 0.000 0.752 192 L CB -0.887 40.989 42.059 -0.305 0.000 0.891 192 L HN 0.276 nan 8.230 nan 0.000 0.432 193 A N -0.987 121.776 122.820 -0.095 0.000 1.929 193 A HA 0.077 4.388 4.320 -0.014 0.000 0.216 193 A C 2.427 179.935 177.584 -0.126 0.000 1.176 193 A CA 1.398 53.374 52.037 -0.102 0.000 0.628 193 A CB -0.981 17.986 19.000 -0.055 0.000 0.816 193 A HN 0.560 nan 8.150 nan 0.000 0.444 194 A N -0.207 122.522 122.820 -0.151 0.000 1.858 194 A HA 0.087 4.398 4.320 -0.014 0.000 0.216 194 A C 2.406 179.811 177.584 -0.298 0.000 1.190 194 A CA 1.977 53.862 52.037 -0.253 0.000 0.617 194 A CB -1.419 17.297 19.000 -0.473 0.000 0.827 194 A HN 0.723 nan 8.150 nan 0.000 0.443 195 G N -0.898 107.734 108.800 -0.280 0.000 2.422 195 G HA2 -0.039 3.912 3.960 -0.014 0.000 0.218 195 G HA3 -0.039 3.912 3.960 -0.014 0.000 0.218 195 G C 1.457 176.225 174.900 -0.220 0.000 1.140 195 G CA 1.162 46.098 45.100 -0.272 0.000 0.775 195 G HN 0.324 nan 8.290 nan 0.000 0.545 196 V N 1.337 121.137 119.914 -0.191 0.000 2.358 196 V HA -0.070 4.042 4.120 -0.014 0.000 0.246 196 V C 3.243 179.231 176.094 -0.176 0.000 1.047 196 V CA 1.869 64.067 62.300 -0.170 0.000 1.035 196 V CB -0.720 31.007 31.823 -0.161 0.000 0.658 196 V HN 0.475 nan 8.190 nan 0.000 0.452 197 A N 0.456 123.169 122.820 -0.178 0.000 1.828 197 A HA -0.165 4.146 4.320 -0.014 0.000 0.215 197 A C 2.371 179.773 177.584 -0.304 0.000 1.203 197 A CA 2.291 54.226 52.037 -0.170 0.000 0.614 197 A CB -0.994 17.958 19.000 -0.079 0.000 0.844 197 A HN 0.306 nan 8.150 nan 0.000 0.445 198 V N 0.203 119.839 119.914 -0.462 0.000 2.242 198 V HA -0.345 3.766 4.120 -0.014 0.000 0.257 198 V C 2.414 178.262 176.094 -0.409 0.000 1.073 198 V CA 2.279 64.164 62.300 -0.691 0.000 1.058 198 V CB -1.347 30.160 31.823 -0.527 0.000 0.664 198 V HN 0.524 nan 8.190 nan 0.000 0.451 199 L N -0.247 120.819 121.223 -0.262 0.000 1.924 199 L HA -0.164 4.168 4.340 -0.014 0.000 0.222 199 L C 2.392 179.170 176.870 -0.153 0.000 1.081 199 L CA 2.020 56.760 54.840 -0.167 0.000 0.780 199 L CB -1.187 40.798 42.059 -0.124 0.000 0.891 199 L HN 0.208 nan 8.230 nan 0.000 0.434 200 I N -0.259 120.226 120.570 -0.140 0.000 2.147 200 I HA -0.396 3.765 4.170 -0.014 0.000 0.245 200 I C 2.414 178.460 176.117 -0.118 0.000 1.059 200 I CA 1.602 62.831 61.300 -0.117 0.000 1.320 200 I CB -1.038 36.890 38.000 -0.120 0.000 1.021 200 I HN 0.358 nan 8.210 nan 0.000 0.415 201 K N 0.556 120.861 120.400 -0.159 0.000 2.152 201 K HA -0.164 4.147 4.320 -0.014 0.000 0.206 201 K C 2.056 178.595 176.600 -0.102 0.000 1.048 201 K CA 1.124 57.335 56.287 -0.126 0.000 0.933 201 K CB -0.412 32.000 32.500 -0.146 0.000 0.721 201 K HN 0.466 nan 8.250 nan 0.000 0.447 202 Q N -0.079 119.640 119.800 -0.136 0.000 1.994 202 Q HA -0.030 4.301 4.340 -0.014 0.000 0.198 202 Q C 2.217 178.184 176.000 -0.055 0.000 0.976 202 Q CA 0.891 56.644 55.803 -0.084 0.000 0.828 202 Q CB -0.442 28.244 28.738 -0.087 0.000 0.894 202 Q HN 0.123 nan 8.270 nan 0.000 0.432 203 L N -0.102 121.083 121.223 -0.063 0.000 1.925 203 L HA -0.068 4.264 4.340 -0.014 0.000 0.215 203 L C 1.215 178.054 176.870 -0.051 0.000 1.082 203 L CA 1.634 56.443 54.840 -0.052 0.000 0.764 203 L CB -0.368 41.657 42.059 -0.057 0.000 0.887 203 L HN 0.167 nan 8.230 nan 0.000 0.432 204 M N -0.451 119.113 119.600 -0.060 0.000 2.065 204 M HA 0.202 4.674 4.480 -0.014 0.000 0.332 204 M C -1.671 174.599 176.300 -0.050 0.000 0.988 204 M CA -1.563 53.704 55.300 -0.055 0.000 0.944 204 M CB 1.754 34.316 32.600 -0.064 0.000 1.357 204 M HN -0.094 nan 8.290 nan 0.000 0.388 205 P HA -0.222 nan 4.420 nan 0.000 0.216 205 P C 0.852 178.137 177.300 -0.025 0.000 1.157 205 P CA 1.501 64.587 63.100 -0.023 0.000 0.880 205 P CB 0.058 31.753 31.700 -0.008 0.000 0.791 206 Q N -1.078 118.707 119.800 -0.025 0.000 2.508 206 Q HA -0.062 4.270 4.340 -0.014 0.000 0.214 206 Q C 0.568 176.547 176.000 -0.036 0.000 0.979 206 Q CA 0.508 56.298 55.803 -0.023 0.000 0.911 206 Q CB -0.357 28.373 28.738 -0.015 0.000 0.969 206 Q HN 0.333 nan 8.270 nan 0.000 0.504 207 I N 1.792 122.331 120.570 -0.051 0.000 2.471 207 I HA 0.085 4.247 4.170 -0.014 0.000 0.286 207 I C 0.242 176.304 176.117 -0.091 0.000 1.079 207 I CA -0.068 61.189 61.300 -0.072 0.000 1.398 207 I CB 0.522 38.472 38.000 -0.083 0.000 1.403 207 I HN -0.181 nan 8.210 nan 0.000 0.530 208 K N 4.555 124.883 120.400 -0.119 0.000 2.276 208 K HA 0.409 4.721 4.320 -0.014 0.000 0.283 208 K C -0.746 175.698 176.600 -0.260 0.000 1.044 208 K CA -0.165 56.021 56.287 -0.169 0.000 0.944 208 K CB 1.221 33.618 32.500 -0.171 0.000 1.012 208 K HN 0.375 nan 8.250 nan 0.000 0.472 209 V N 5.692 125.461 119.914 -0.243 0.000 2.357 209 V HA 0.306 4.417 4.120 -0.014 0.000 0.281 209 V C -0.732 175.187 176.094 -0.292 0.000 1.015 209 V CA -0.755 61.381 62.300 -0.273 0.000 0.827 209 V CB 0.807 32.526 31.823 -0.173 0.000 1.018 209 V HN 0.595 nan 8.190 nan 0.000 0.432 210 I N 4.389 124.675 120.570 -0.474 0.000 2.315 210 I HA 0.608 4.769 4.170 -0.014 0.000 0.291 210 I C 0.894 176.895 176.117 -0.192 0.000 1.006 210 I CA 0.297 61.354 61.300 -0.405 0.000 1.265 210 I CB 1.533 39.080 38.000 -0.755 0.000 1.387 210 I HN 0.641 nan 8.210 nan 0.000 0.475 211 A N 6.164 128.931 122.820 -0.090 0.000 2.332 211 A HA 0.733 5.044 4.320 -0.014 0.000 0.258 211 A C -0.368 177.235 177.584 0.032 0.000 1.087 211 A CA -0.356 51.667 52.037 -0.023 0.000 0.802 211 A CB 0.692 19.686 19.000 -0.009 0.000 1.042 211 A HN 0.475 nan 8.150 nan 0.000 0.489 212 V N 2.317 122.264 119.914 0.055 0.000 2.524 212 V HA 0.396 4.508 4.120 -0.014 0.000 0.297 212 V C -0.232 175.894 176.094 0.053 0.000 1.035 212 V CA -0.425 61.922 62.300 0.078 0.000 0.867 212 V CB 1.274 33.160 31.823 0.106 0.000 1.004 212 V HN 1.098 nan 8.190 nan 0.000 0.426 213 E N 4.221 124.453 120.200 0.052 0.000 2.281 213 E HA 0.851 5.192 4.350 -0.014 0.000 0.262 213 E C -0.295 176.335 176.600 0.049 0.000 0.933 213 E CA -1.016 55.410 56.400 0.043 0.000 0.809 213 E CB 2.276 31.994 29.700 0.029 0.000 1.242 213 E HN 0.683 nan 8.360 nan 0.000 0.418 214 A N 1.775 124.625 122.820 0.049 0.000 2.522 214 A HA -0.011 4.300 4.320 -0.014 0.000 0.256 214 A C 0.986 178.602 177.584 0.053 0.000 1.086 214 A CA 0.185 52.259 52.037 0.061 0.000 0.763 214 A CB 0.023 19.067 19.000 0.073 0.000 1.024 214 A HN 0.942 nan 8.150 nan 0.000 0.502 215 E N 1.666 121.898 120.200 0.053 0.000 2.136 215 E HA -0.264 4.077 4.350 -0.014 0.000 0.202 215 E C 0.760 177.383 176.600 0.039 0.000 1.019 215 E CA 1.994 58.420 56.400 0.043 0.000 0.819 215 E CB 0.038 29.760 29.700 0.037 0.000 0.739 215 E HN 0.903 nan 8.360 nan 0.000 0.458 216 D N -1.373 119.052 120.400 0.042 0.000 2.340 216 D HA -0.008 4.624 4.640 -0.014 0.000 0.220 216 D C 0.799 177.123 176.300 0.040 0.000 1.039 216 D CA 0.214 54.237 54.000 0.038 0.000 0.866 216 D CB 0.567 41.388 40.800 0.036 0.000 0.913 216 D HN -0.096 nan 8.370 nan 0.000 0.523 217 S N -0.051 115.673 115.700 0.041 0.000 2.941 217 S HA 0.305 4.767 4.470 -0.014 0.000 0.251 217 S C 0.566 175.181 174.600 0.025 0.000 1.029 217 S CA -0.500 57.719 58.200 0.032 0.000 1.062 217 S CB 0.779 63.998 63.200 0.033 0.000 0.977 217 S HN 0.348 nan 8.310 nan 0.000 0.552 218 A N 0.538 123.376 122.820 0.030 0.000 3.004 218 A HA 0.148 4.459 4.320 -0.014 0.000 0.252 218 A C 1.693 179.294 177.584 0.028 0.000 1.802 218 A CA -0.060 51.995 52.037 0.030 0.000 1.424 218 A CB -1.618 17.404 19.000 0.037 0.000 1.005 218 A HN 0.631 nan 8.150 nan 0.000 0.631 219 C N -0.479 118.832 119.300 0.018 0.000 2.349 219 C HA -0.212 4.239 4.460 -0.014 0.000 0.274 219 C C 2.431 177.439 174.990 0.030 0.000 1.178 219 C CA 1.763 60.791 59.018 0.017 0.000 1.769 219 C CB -1.036 26.696 27.740 -0.013 0.000 2.047 219 C HN 0.813 nan 8.230 nan 0.000 0.448 220 L N 1.215 122.455 121.223 0.028 0.000 1.950 220 L HA -0.056 4.275 4.340 -0.014 0.000 0.210 220 L C 2.476 179.374 176.870 0.046 0.000 1.079 220 L CA 2.466 57.331 54.840 0.042 0.000 0.754 220 L CB -1.117 40.965 42.059 0.038 0.000 0.889 220 L HN 0.272 nan 8.230 nan 0.000 0.433 221 K N 0.007 120.433 120.400 0.043 0.000 2.148 221 K HA -0.280 4.031 4.320 -0.014 0.000 0.213 221 K C 1.824 178.452 176.600 0.047 0.000 1.050 221 K CA 2.280 58.595 56.287 0.046 0.000 0.932 221 K CB -0.889 31.639 32.500 0.047 0.000 0.717 221 K HN 0.477 nan 8.250 nan 0.000 0.462 222 A N -0.204 122.644 122.820 0.046 0.000 1.930 222 A HA 0.063 4.374 4.320 -0.014 0.000 0.217 222 A C 2.355 179.974 177.584 0.058 0.000 1.175 222 A CA 1.971 54.036 52.037 0.047 0.000 0.627 222 A CB -0.883 18.142 19.000 0.041 0.000 0.815 222 A HN 0.491 nan 8.150 nan 0.000 0.443 223 A N -0.962 121.898 122.820 0.066 0.000 1.970 223 A HA 0.159 4.470 4.320 -0.014 0.000 0.216 223 A C 1.972 179.606 177.584 0.082 0.000 1.170 223 A CA 1.246 53.336 52.037 0.088 0.000 0.645 223 A CB -0.447 18.610 19.000 0.094 0.000 0.816 223 A HN 0.376 nan 8.150 nan 0.000 0.447 224 L N 0.670 121.931 121.223 0.064 0.000 1.990 224 L HA -0.212 4.119 4.340 -0.014 0.000 0.213 224 L C 1.739 178.638 176.870 0.050 0.000 1.072 224 L CA 2.261 57.132 54.840 0.051 0.000 0.755 224 L CB -1.059 41.027 42.059 0.046 0.000 0.889 224 L HN 0.374 nan 8.230 nan 0.000 0.432 225 D N -1.043 119.388 120.400 0.052 0.000 2.218 225 D HA -0.108 4.523 4.640 -0.014 0.000 0.204 225 D C 1.963 178.298 176.300 0.059 0.000 0.976 225 D CA 1.385 55.415 54.000 0.049 0.000 0.853 225 D CB 0.159 40.986 40.800 0.045 0.000 0.939 225 D HN 0.435 nan 8.370 nan 0.000 0.481 226 A N -0.452 122.416 122.820 0.080 0.000 2.115 226 A HA 0.426 4.737 4.320 -0.014 0.000 0.211 226 A C 1.643 179.303 177.584 0.126 0.000 1.169 226 A CA 0.942 53.047 52.037 0.114 0.000 0.787 226 A CB 0.105 19.195 19.000 0.149 0.000 0.858 226 A HN 0.193 nan 8.150 nan 0.000 0.474 227 G N -0.521 108.332 108.800 0.088 0.000 2.256 227 G HA2 -0.195 3.756 3.960 -0.014 0.000 0.272 227 G HA3 -0.195 3.756 3.960 -0.014 0.000 0.272 227 G C -0.233 174.673 174.900 0.009 0.000 1.076 227 G CA 0.507 45.627 45.100 0.033 0.000 0.882 227 G HN 0.830 nan 8.290 nan 0.000 0.497 228 H N -0.738 118.352 119.070 0.034 0.000 3.235 228 H HA 0.284 4.831 4.556 -0.015 0.000 0.324 228 H C -2.662 172.691 175.328 0.041 0.000 1.059 228 H CA -1.304 54.766 56.048 0.036 0.000 1.497 228 H CB 2.303 32.082 29.762 0.028 0.000 1.986 228 H HN 0.065 nan 8.280 nan 0.000 0.444 229 P HA -0.069 nan 4.420 nan 0.000 0.259 229 P C -0.351 177.028 177.300 0.131 0.000 1.163 229 P CA 0.378 63.571 63.100 0.155 0.000 0.760 229 P CB 0.604 32.386 31.700 0.136 0.000 0.762 230 V N 4.585 124.549 119.914 0.084 0.000 2.588 230 V HA 0.193 4.304 4.120 -0.014 0.000 0.304 230 V C -0.107 176.007 176.094 0.032 0.000 1.042 230 V CA -0.623 61.699 62.300 0.037 0.000 0.877 230 V CB 2.106 33.951 31.823 0.036 0.000 0.996 230 V HN 0.368 nan 8.190 nan 0.000 0.425 231 D N 3.878 124.288 120.400 0.017 0.000 2.389 231 D HA 0.365 4.997 4.640 -0.014 0.000 0.247 231 D C -0.158 176.156 176.300 0.022 0.000 1.128 231 D CA 0.086 54.101 54.000 0.024 0.000 0.884 231 D CB 0.860 41.672 40.800 0.019 0.000 1.194 231 D HN 0.288 nan 8.370 nan 0.000 0.441 232 L N 3.993 125.234 121.223 0.029 0.000 2.312 232 L HA 0.222 4.553 4.340 -0.014 0.000 0.281 232 L C -0.848 176.037 176.870 0.024 0.000 1.070 232 L CA -1.520 53.336 54.840 0.026 0.000 0.805 232 L CB 1.368 43.445 42.059 0.030 0.000 1.174 232 L HN 0.355 nan 8.230 nan 0.000 0.434 233 P HA -0.117 nan 4.420 nan 0.000 0.214 233 P C 0.067 177.379 177.300 0.021 0.000 1.163 233 P CA 1.371 64.482 63.100 0.018 0.000 0.889 233 P CB 0.318 32.026 31.700 0.014 0.000 0.790 234 R N -1.484 119.029 120.500 0.022 0.000 2.807 234 R HA 0.674 5.006 4.340 -0.014 0.000 0.276 234 R C -1.360 174.955 176.300 0.026 0.000 0.979 234 R CA -0.836 55.278 56.100 0.023 0.000 0.928 234 R CB 2.742 33.053 30.300 0.018 0.000 1.191 234 R HN -0.224 nan 8.270 nan 0.000 0.471 235 V N 1.908 121.839 119.914 0.028 0.000 2.482 235 V HA 0.415 4.527 4.120 -0.014 0.000 0.295 235 V C 0.407 176.521 176.094 0.033 0.000 1.026 235 V CA -0.626 61.693 62.300 0.031 0.000 0.856 235 V CB 1.803 33.645 31.823 0.032 0.000 1.001 235 V HN 0.963 nan 8.190 nan 0.000 0.424 236 G N 4.419 113.243 108.800 0.039 0.000 2.945 236 G HA2 0.227 4.178 3.960 -0.014 0.000 0.248 236 G HA3 0.227 4.178 3.960 -0.014 0.000 0.248 236 G C -0.088 174.850 174.900 0.064 0.000 1.250 236 G CA 0.110 45.241 45.100 0.051 0.000 0.886 236 G HN 0.756 nan 8.290 nan 0.000 0.609 237 L N 0.117 121.394 121.223 0.090 0.000 2.928 237 L HA 0.254 4.586 4.340 -0.014 0.000 0.318 237 L C 0.115 177.095 176.870 0.182 0.000 1.305 237 L CA -0.390 54.508 54.840 0.096 0.000 0.756 237 L CB 0.233 42.322 42.059 0.049 0.000 1.155 237 L HN 0.541 nan 8.230 nan 0.000 0.561 238 F N 1.628 121.583 119.950 0.009 0.000 2.387 238 F HA 0.431 4.950 4.527 -0.013 0.000 0.278 238 F C 1.698 177.515 175.800 0.029 0.000 1.010 238 F CA 0.384 58.402 58.000 0.029 0.000 1.236 238 F CB 0.212 39.249 39.000 0.060 0.000 1.137 238 F HN 0.058 nan 8.300 nan 0.000 0.604 239 A N 1.652 124.552 122.820 0.134 0.000 2.906 239 A HA 0.150 4.461 4.320 -0.014 0.000 0.289 239 A C 1.395 178.990 177.584 0.018 0.000 1.675 239 A CA -0.037 51.999 52.037 -0.001 0.000 1.372 239 A CB -0.979 18.055 19.000 0.055 0.000 1.091 239 A HN 0.600 nan 8.150 nan 0.000 0.579 240 E N 2.140 122.332 120.200 -0.014 0.000 2.012 240 E HA -0.200 4.141 4.350 -0.014 0.000 0.197 240 E C 2.131 178.718 176.600 -0.022 0.000 1.007 240 E CA 1.387 57.778 56.400 -0.015 0.000 0.816 240 E CB -0.124 29.559 29.700 -0.028 0.000 0.762 240 E HN 0.762 nan 8.360 nan 0.000 0.451 241 G N 0.046 108.832 108.800 -0.022 0.000 2.527 241 G HA2 -0.188 3.764 3.960 -0.014 0.000 0.219 241 G HA3 -0.188 3.764 3.960 -0.014 0.000 0.219 241 G C 1.316 176.215 174.900 -0.002 0.000 1.117 241 G CA 0.590 45.682 45.100 -0.014 0.000 0.759 241 G HN 0.169 nan 8.290 nan 0.000 0.556 242 V N 0.390 120.305 119.914 0.001 0.000 3.621 242 V HA 0.383 4.494 4.120 -0.014 0.000 0.285 242 V C 1.669 177.756 176.094 -0.012 0.000 1.346 242 V CA 0.337 62.634 62.300 -0.004 0.000 1.104 242 V CB 0.324 32.158 31.823 0.017 0.000 0.913 242 V HN 0.381 nan 8.190 nan 0.000 0.432 243 A N 1.152 123.968 122.820 -0.007 0.000 3.026 243 A HA 0.466 4.778 4.320 -0.014 0.000 0.272 243 A C 0.039 177.622 177.584 -0.003 0.000 1.782 243 A CA 0.162 52.199 52.037 0.000 0.000 1.451 243 A CB -0.675 18.328 19.000 0.004 0.000 1.081 243 A HN 0.213 nan 8.150 nan 0.000 0.611 244 V N 2.815 122.721 119.914 -0.013 0.000 2.547 244 V HA 0.261 4.373 4.120 -0.014 0.000 0.299 244 V C 1.333 177.441 176.094 0.024 0.000 1.040 244 V CA -0.518 61.785 62.300 0.005 0.000 0.913 244 V CB 1.761 33.532 31.823 -0.088 0.000 0.992 244 V HN 0.913 nan 8.190 nan 0.000 0.449 245 K N 4.482 124.918 120.400 0.060 0.000 2.020 245 K HA 0.108 4.419 4.320 -0.014 0.000 0.206 245 K C 0.891 177.523 176.600 0.053 0.000 1.038 245 K CA 0.436 56.756 56.287 0.055 0.000 0.947 245 K CB 0.326 32.864 32.500 0.063 0.000 0.744 245 K HN 0.506 nan 8.250 nan 0.000 0.442 246 R N 1.802 122.346 120.500 0.073 0.000 2.343 246 R HA 0.217 4.548 4.340 -0.014 0.000 0.320 246 R C 0.317 176.669 176.300 0.086 0.000 0.956 246 R CA -0.634 55.509 56.100 0.072 0.000 0.836 246 R CB 0.669 31.011 30.300 0.071 0.000 1.151 246 R HN 0.356 nan 8.270 nan 0.000 0.450 247 I N 2.183 122.786 120.570 0.055 0.000 3.613 247 I HA 0.071 4.232 4.170 -0.014 0.000 0.261 247 I C 1.222 177.387 176.117 0.080 0.000 1.336 247 I CA 0.518 61.829 61.300 0.019 0.000 1.258 247 I CB -0.070 37.966 38.000 0.061 0.000 1.378 247 I HN 0.683 nan 8.210 nan 0.000 0.658 248 G N 0.269 109.054 108.800 -0.024 0.000 2.190 248 G HA2 0.087 4.038 3.960 -0.014 0.000 0.295 248 G HA3 0.087 4.038 3.960 -0.014 0.000 0.295 248 G C -0.137 174.762 174.900 -0.001 0.000 1.507 248 G CA 1.191 46.114 45.100 -0.295 0.000 1.034 248 G HN 0.924 nan 8.290 nan 0.000 0.483 249 D N -3.140 117.384 120.400 0.206 0.000 3.719 249 D HA 0.176 4.807 4.640 -0.014 0.000 0.236 249 D C 1.602 178.113 176.300 0.353 0.000 1.496 249 D CA -0.232 53.911 54.000 0.238 0.000 1.057 249 D CB -0.056 40.849 40.800 0.174 0.000 1.296 249 D HN 0.225 nan 8.370 nan 0.000 0.627 250 E N -0.441 119.917 120.200 0.264 0.000 2.026 250 E HA -0.214 4.127 4.350 -0.014 0.000 0.206 250 E C 1.696 178.455 176.600 0.266 0.000 1.028 250 E CA 3.367 59.892 56.400 0.209 0.000 0.845 250 E CB -0.439 29.356 29.700 0.159 0.000 0.772 250 E HN 0.533 nan 8.360 nan 0.000 0.462 251 T N -1.546 113.218 114.554 0.350 0.000 2.848 251 T HA -0.202 4.139 4.350 -0.014 0.000 0.269 251 T C 1.415 176.058 174.700 -0.096 0.000 1.081 251 T CA 1.572 63.778 62.100 0.176 0.000 1.125 251 T CB -0.389 68.576 68.868 0.161 0.000 0.848 251 T HN 0.066 nan 8.240 nan 0.000 0.503 252 F N 0.441 120.468 119.950 0.129 0.000 2.403 252 F HA 0.456 4.974 4.527 -0.015 0.000 0.263 252 F C 2.738 178.586 175.800 0.079 0.000 1.020 252 F CA -0.612 57.456 58.000 0.113 0.000 1.091 252 F CB -0.798 38.296 39.000 0.157 0.000 1.141 252 F HN -0.205 nan 8.300 nan 0.000 0.633 253 R N 1.302 121.993 120.500 0.318 0.000 2.159 253 R HA -0.255 4.076 4.340 -0.014 0.000 0.249 253 R C 2.303 178.659 176.300 0.093 0.000 1.136 253 R CA 2.387 58.583 56.100 0.160 0.000 0.951 253 R CB -1.296 29.079 30.300 0.125 0.000 0.876 253 R HN 0.449 nan 8.270 nan 0.000 0.440 254 L N 0.355 121.638 121.223 0.099 0.000 1.965 254 L HA -0.295 4.036 4.340 -0.014 0.000 0.226 254 L C 2.513 179.397 176.870 0.023 0.000 1.083 254 L CA 2.571 57.443 54.840 0.054 0.000 0.790 254 L CB -1.196 40.897 42.059 0.056 0.000 0.898 254 L HN 0.176 nan 8.230 nan 0.000 0.439 255 C N -0.141 119.187 119.300 0.047 0.000 2.410 255 C HA -0.105 4.346 4.460 -0.014 0.000 0.281 255 C C 2.317 177.372 174.990 0.109 0.000 1.318 255 C CA 0.442 59.519 59.018 0.097 0.000 1.776 255 C CB -1.366 26.356 27.740 -0.030 0.000 1.942 255 C HN 0.661 nan 8.230 nan 0.000 0.508 256 Q N 0.935 120.758 119.800 0.038 0.000 2.408 256 Q HA -0.002 4.330 4.340 -0.014 0.000 0.214 256 Q C 1.174 177.161 176.000 -0.022 0.000 0.957 256 Q CA 0.717 56.537 55.803 0.028 0.000 0.965 256 Q CB -0.554 28.206 28.738 0.036 0.000 0.991 256 Q HN 0.596 nan 8.270 nan 0.000 0.505 257 E N -1.403 118.720 120.200 -0.129 0.000 2.463 257 E HA 0.050 4.391 4.350 -0.014 0.000 0.193 257 E C 0.070 176.429 176.600 -0.401 0.000 1.041 257 E CA 0.082 56.308 56.400 -0.291 0.000 0.879 257 E CB 0.192 29.658 29.700 -0.391 0.000 0.997 257 E HN 0.388 nan 8.360 nan 0.000 0.478 258 Y N -1.049 119.227 120.300 -0.040 0.000 2.527 258 Y HA 0.272 4.814 4.550 -0.013 0.000 0.247 258 Y C 0.460 176.321 175.900 -0.064 0.000 1.138 258 Y CA -0.750 57.319 58.100 -0.051 0.000 1.228 258 Y CB 0.604 39.026 38.460 -0.063 0.000 1.252 258 Y HN -0.062 nan 8.280 nan 0.000 0.531 259 L N 1.445 122.712 121.223 0.074 0.000 2.380 259 L HA 0.124 4.455 4.340 -0.014 0.000 0.273 259 L C 0.997 177.857 176.870 -0.017 0.000 1.138 259 L CA 0.625 55.470 54.840 0.008 0.000 0.832 259 L CB 0.605 42.664 42.059 0.001 0.000 1.124 259 L HN 0.166 nan 8.230 nan 0.000 0.454 260 D N 1.922 122.289 120.400 -0.055 0.000 2.305 260 D HA 0.031 4.662 4.640 -0.014 0.000 0.206 260 D C -0.062 176.215 176.300 -0.038 0.000 0.974 260 D CA 0.668 54.636 54.000 -0.053 0.000 0.871 260 D CB 0.619 41.371 40.800 -0.080 0.000 0.947 260 D HN 0.524 nan 8.370 nan 0.000 0.516 261 D N -0.828 119.538 120.400 -0.056 0.000 2.769 261 D HA 0.320 4.951 4.640 -0.014 0.000 0.309 261 D C -1.773 174.517 176.300 -0.016 0.000 1.315 261 D CA -0.646 53.350 54.000 -0.008 0.000 0.780 261 D CB 1.599 42.411 40.800 0.020 0.000 1.312 261 D HN -0.053 nan 8.370 nan 0.000 0.437 262 I N 0.410 121.008 120.570 0.047 0.000 2.913 262 I HA 0.732 4.893 4.170 -0.014 0.000 0.302 262 I C -1.840 174.342 176.117 0.108 0.000 1.246 262 I CA -0.479 60.853 61.300 0.053 0.000 1.010 262 I CB 1.914 39.943 38.000 0.048 0.000 1.259 262 I HN 0.472 nan 8.210 nan 0.000 0.434 263 I N 4.930 125.563 120.570 0.105 0.000 2.743 263 I HA 0.396 4.557 4.170 -0.014 0.000 0.292 263 I C -0.784 175.394 176.117 0.101 0.000 1.343 263 I CA -0.112 61.272 61.300 0.139 0.000 1.038 263 I CB 2.456 40.587 38.000 0.218 0.000 1.311 263 I HN 0.867 nan 8.210 nan 0.000 0.426 264 T N 3.607 118.215 114.554 0.090 0.000 2.937 264 T HA 0.888 5.229 4.350 -0.014 0.000 0.283 264 T C -0.719 174.019 174.700 0.064 0.000 1.012 264 T CA -0.618 61.523 62.100 0.069 0.000 0.997 264 T CB 2.230 71.133 68.868 0.059 0.000 1.136 264 T HN 0.417 nan 8.240 nan 0.000 0.551 265 V N 0.638 120.585 119.914 0.054 0.000 3.307 265 V HA 0.423 4.534 4.120 -0.014 0.000 0.283 265 V C -1.866 174.256 176.094 0.047 0.000 1.618 265 V CA -0.831 61.497 62.300 0.046 0.000 1.052 265 V CB 2.418 34.267 31.823 0.042 0.000 1.200 265 V HN 1.298 nan 8.190 nan 0.000 0.468 266 D N 0.804 121.227 120.400 0.038 0.000 2.269 266 D HA 0.369 5.000 4.640 -0.014 0.000 0.244 266 D C 0.853 177.181 176.300 0.047 0.000 0.992 266 D CA 0.019 54.039 54.000 0.034 0.000 0.894 266 D CB 1.952 42.758 40.800 0.010 0.000 1.248 266 D HN 0.331 nan 8.370 nan 0.000 0.468 267 S N 1.150 116.873 115.700 0.039 0.000 2.409 267 S HA -0.259 4.202 4.470 -0.014 0.000 0.237 267 S C 1.043 175.649 174.600 0.010 0.000 1.060 267 S CA 1.874 60.089 58.200 0.023 0.000 1.052 267 S CB -0.292 62.755 63.200 -0.254 0.000 0.871 267 S HN 0.592 nan 8.310 nan 0.000 0.465 268 D N 1.026 121.402 120.400 -0.039 0.000 2.144 268 D HA 0.092 4.723 4.640 -0.014 0.000 0.200 268 D C 2.161 178.454 176.300 -0.011 0.000 0.978 268 D CA 1.139 55.106 54.000 -0.054 0.000 0.833 268 D CB -0.485 40.273 40.800 -0.069 0.000 0.961 268 D HN 0.395 nan 8.370 nan 0.000 0.470 269 A N 0.922 123.749 122.820 0.010 0.000 1.858 269 A HA -0.151 4.161 4.320 -0.014 0.000 0.216 269 A C 2.297 179.901 177.584 0.034 0.000 1.190 269 A CA 0.971 53.015 52.037 0.013 0.000 0.617 269 A CB -0.748 18.260 19.000 0.013 0.000 0.827 269 A HN 0.180 nan 8.150 nan 0.000 0.443 270 I N 0.444 121.064 120.570 0.084 0.000 2.113 270 I HA -0.400 3.761 4.170 -0.014 0.000 0.242 270 I C 2.566 178.749 176.117 0.110 0.000 1.064 270 I CA 1.950 63.316 61.300 0.110 0.000 1.320 270 I CB -1.399 36.745 38.000 0.240 0.000 1.028 270 I HN 0.443 nan 8.210 nan 0.000 0.406 271 C N 0.970 120.365 119.300 0.158 0.000 2.409 271 C HA -0.075 4.377 4.460 -0.014 0.000 0.284 271 C C 3.067 178.068 174.990 0.018 0.000 1.354 271 C CA 0.609 59.684 59.018 0.095 0.000 1.787 271 C CB -1.701 26.056 27.740 0.028 0.000 1.900 271 C HN 0.623 nan 8.230 nan 0.000 0.520 272 A N 0.904 123.727 122.820 0.005 0.000 1.878 272 A HA 0.329 4.640 4.320 -0.014 0.000 0.213 272 A C 2.440 180.020 177.584 -0.007 0.000 1.192 272 A CA 1.373 53.404 52.037 -0.010 0.000 0.619 272 A CB -1.095 17.895 19.000 -0.017 0.000 0.837 272 A HN 0.525 nan 8.150 nan 0.000 0.446 273 A N 0.094 122.905 122.820 -0.014 0.000 1.958 273 A HA -0.267 4.044 4.320 -0.014 0.000 0.221 273 A C 2.262 179.842 177.584 -0.006 0.000 1.178 273 A CA 2.206 54.221 52.037 -0.036 0.000 0.642 273 A CB -0.719 18.241 19.000 -0.067 0.000 0.816 273 A HN 0.573 nan 8.150 nan 0.000 0.453 274 M N -1.373 118.233 119.600 0.009 0.000 2.132 274 M HA -0.137 4.334 4.480 -0.014 0.000 0.263 274 M C 2.247 178.581 176.300 0.056 0.000 1.065 274 M CA 1.722 57.040 55.300 0.030 0.000 1.122 274 M CB -0.407 32.200 32.600 0.012 0.000 1.365 274 M HN 0.338 nan 8.290 nan 0.000 0.411 275 K N 0.575 120.989 120.400 0.023 0.000 2.063 275 K HA -0.180 4.131 4.320 -0.014 0.000 0.208 275 K C 1.508 178.166 176.600 0.096 0.000 1.048 275 K CA 1.486 57.789 56.287 0.027 0.000 0.928 275 K CB -0.121 32.375 32.500 -0.008 0.000 0.713 275 K HN 0.371 nan 8.250 nan 0.000 0.442 276 D N 0.704 121.143 120.400 0.065 0.000 2.097 276 D HA -0.173 4.459 4.640 -0.014 0.000 0.195 276 D C 1.938 178.296 176.300 0.097 0.000 0.989 276 D CA 0.871 54.911 54.000 0.065 0.000 0.827 276 D CB -0.084 40.729 40.800 0.021 0.000 0.966 276 D HN 0.054 nan 8.370 nan 0.000 0.456 277 L N 0.409 121.693 121.223 0.102 0.000 2.042 277 L HA -0.157 4.175 4.340 -0.014 0.000 0.210 277 L C 2.263 179.206 176.870 0.121 0.000 1.076 277 L CA 1.212 56.117 54.840 0.107 0.000 0.749 277 L CB -1.250 40.875 42.059 0.110 0.000 0.893 277 L HN 0.009 nan 8.230 nan 0.000 0.432 278 F N 0.294 120.254 119.950 0.017 0.000 2.146 278 F HA -0.174 4.346 4.527 -0.011 0.000 0.298 278 F C 2.602 178.411 175.800 0.016 0.000 1.096 278 F CA 1.733 59.743 58.000 0.017 0.000 1.275 278 F CB -0.073 38.936 39.000 0.014 0.000 1.008 278 F HN 0.211 nan 8.300 nan 0.000 0.480 279 E N 0.049 120.442 120.200 0.321 0.000 2.046 279 E HA -0.199 4.142 4.350 -0.014 0.000 0.190 279 E C 1.771 178.413 176.600 0.069 0.000 0.982 279 E CA 1.497 58.039 56.400 0.236 0.000 0.800 279 E CB -0.162 29.653 29.700 0.192 0.000 0.756 279 E HN 0.596 nan 8.360 nan 0.000 0.449 280 D N 0.094 120.523 120.400 0.048 0.000 2.107 280 D HA -0.150 4.481 4.640 -0.014 0.000 0.204 280 D C 2.036 178.320 176.300 -0.026 0.000 0.978 280 D CA 1.821 55.829 54.000 0.014 0.000 0.852 280 D CB -0.912 39.902 40.800 0.023 0.000 1.008 280 D HN 0.223 nan 8.370 nan 0.000 0.458 281 V N -3.561 116.336 119.914 -0.027 0.000 3.380 281 V HA 0.220 4.332 4.120 -0.014 0.000 0.268 281 V C 1.184 177.195 176.094 -0.139 0.000 1.168 281 V CA 0.663 62.929 62.300 -0.057 0.000 1.156 281 V CB -1.350 30.459 31.823 -0.025 0.000 0.785 281 V HN 0.273 nan 8.190 nan 0.000 0.487 282 R N -0.431 119.918 120.500 -0.252 0.000 3.770 282 R HA -0.162 4.169 4.340 -0.014 0.000 0.305 282 R C 0.132 176.196 176.300 -0.392 0.000 1.184 282 R CA 0.887 56.685 56.100 -0.503 0.000 0.823 282 R CB -1.991 28.091 30.300 -0.362 0.000 1.285 282 R HN 1.070 nan 8.270 nan 0.000 0.499 283 A N -0.542 122.151 122.820 -0.211 0.000 2.303 283 A HA 0.686 4.997 4.320 -0.014 0.000 0.317 283 A C -0.380 177.215 177.584 0.018 0.000 1.149 283 A CA -0.325 51.667 52.037 -0.075 0.000 0.822 283 A CB 1.663 20.660 19.000 -0.005 0.000 1.131 283 A HN 0.102 nan 8.150 nan 0.000 0.493 284 V N 2.356 122.308 119.914 0.063 0.000 2.313 284 V HA 0.533 4.645 4.120 -0.014 0.000 0.278 284 V C 0.737 176.884 176.094 0.088 0.000 1.017 284 V CA 0.052 62.440 62.300 0.146 0.000 0.823 284 V CB 0.653 32.576 31.823 0.167 0.000 1.010 284 V HN 1.196 nan 8.190 nan 0.000 0.443 285 A N 5.042 127.915 122.820 0.088 0.000 2.240 285 A HA 0.820 5.132 4.320 -0.014 0.000 0.292 285 A C 0.055 177.644 177.584 0.008 0.000 1.121 285 A CA -0.475 51.591 52.037 0.047 0.000 0.851 285 A CB 0.662 19.689 19.000 0.044 0.000 1.167 285 A HN 0.902 nan 8.150 nan 0.000 0.503 286 E N -0.574 119.615 120.200 -0.019 0.000 2.293 286 E HA 0.493 4.835 4.350 -0.014 0.000 0.270 286 E C -2.604 173.918 176.600 -0.129 0.000 0.879 286 E CA -1.885 54.470 56.400 -0.075 0.000 0.756 286 E CB 1.876 31.547 29.700 -0.048 0.000 1.208 286 E HN 0.214 nan 8.360 nan 0.000 0.428 287 P HA -0.378 nan 4.420 nan 0.000 0.224 287 P C 1.120 178.338 177.300 -0.137 0.000 1.130 287 P CA 2.574 65.463 63.100 -0.352 0.000 0.976 287 P CB -0.082 31.107 31.700 -0.851 0.000 0.781 288 S N -1.146 114.499 115.700 -0.091 0.000 2.419 288 S HA -0.065 4.396 4.470 -0.014 0.000 0.233 288 S C 2.273 176.889 174.600 0.026 0.000 1.016 288 S CA 1.282 59.477 58.200 -0.008 0.000 0.974 288 S CB -1.696 61.517 63.200 0.020 0.000 0.786 288 S HN 0.363 nan 8.310 nan 0.000 0.492 289 G N 1.190 110.005 108.800 0.024 0.000 2.448 289 G HA2 0.078 4.029 3.960 -0.014 0.000 0.219 289 G HA3 0.078 4.029 3.960 -0.014 0.000 0.219 289 G C 1.303 176.234 174.900 0.051 0.000 1.127 289 G CA 0.708 45.845 45.100 0.062 0.000 0.766 289 G HN 0.660 nan 8.290 nan 0.000 0.552 290 A N -0.044 122.779 122.820 0.005 0.000 2.169 290 A HA 0.398 4.709 4.320 -0.014 0.000 0.210 290 A C 2.088 179.643 177.584 -0.048 0.000 1.168 290 A CA 0.787 52.809 52.037 -0.026 0.000 0.813 290 A CB -0.121 18.864 19.000 -0.025 0.000 0.861 290 A HN 0.390 nan 8.150 nan 0.000 0.481 291 L N 0.573 121.787 121.223 -0.015 0.000 2.021 291 L HA -0.203 4.128 4.340 -0.014 0.000 0.215 291 L C 2.365 179.219 176.870 -0.027 0.000 1.074 291 L CA 2.708 57.546 54.840 -0.002 0.000 0.760 291 L CB -1.052 41.022 42.059 0.025 0.000 0.889 291 L HN 0.311 nan 8.230 nan 0.000 0.433 292 A N -0.861 121.949 122.820 -0.017 0.000 1.972 292 A HA -0.136 4.175 4.320 -0.014 0.000 0.219 292 A C 2.209 179.694 177.584 -0.166 0.000 1.169 292 A CA 1.674 53.707 52.037 -0.008 0.000 0.635 292 A CB -0.926 18.131 19.000 0.094 0.000 0.810 292 A HN 0.544 nan 8.150 nan 0.000 0.446 293 L N 0.002 120.994 121.223 -0.384 0.000 1.994 293 L HA -0.048 4.283 4.340 -0.014 0.000 0.208 293 L C 2.672 179.344 176.870 -0.329 0.000 1.071 293 L CA 2.243 56.727 54.840 -0.593 0.000 0.745 293 L CB -1.387 40.285 42.059 -0.646 0.000 0.892 293 L HN 0.360 nan 8.230 nan 0.000 0.431 294 A N -0.249 122.447 122.820 -0.208 0.000 1.896 294 A HA -0.248 4.063 4.320 -0.014 0.000 0.220 294 A C 2.376 179.886 177.584 -0.123 0.000 1.206 294 A CA 2.357 54.321 52.037 -0.122 0.000 0.647 294 A CB -1.757 17.207 19.000 -0.060 0.000 0.828 294 A HN 0.583 nan 8.150 nan 0.000 0.455 295 G N -1.000 107.725 108.800 -0.125 0.000 2.514 295 G HA2 -0.325 3.626 3.960 -0.014 0.000 0.217 295 G HA3 -0.325 3.626 3.960 -0.014 0.000 0.217 295 G C 1.643 176.391 174.900 -0.254 0.000 1.198 295 G CA 1.580 46.621 45.100 -0.099 0.000 0.780 295 G HN 0.551 nan 8.290 nan 0.000 0.565 296 M N 0.208 119.444 119.600 -0.607 0.000 2.226 296 M HA -0.222 4.249 4.480 -0.014 0.000 0.257 296 M C 2.633 178.731 176.300 -0.335 0.000 1.070 296 M CA 2.537 57.278 55.300 -0.931 0.000 1.087 296 M CB -0.288 31.793 32.600 -0.865 0.000 1.278 296 M HN 0.190 nan 8.290 nan 0.000 0.426 297 K N -0.091 120.170 120.400 -0.231 0.000 2.107 297 K HA -0.293 4.018 4.320 -0.014 0.000 0.211 297 K C 2.065 178.641 176.600 -0.039 0.000 1.049 297 K CA 2.385 58.609 56.287 -0.106 0.000 0.927 297 K CB -0.320 32.126 32.500 -0.091 0.000 0.714 297 K HN 0.383 nan 8.250 nan 0.000 0.452 298 K N -0.304 120.079 120.400 -0.027 0.000 2.026 298 K HA -0.208 4.104 4.320 -0.014 0.000 0.208 298 K C 2.137 178.821 176.600 0.141 0.000 1.048 298 K CA 1.578 57.894 56.287 0.048 0.000 0.929 298 K CB -0.215 32.326 32.500 0.069 0.000 0.713 298 K HN 0.125 nan 8.250 nan 0.000 0.439 299 Y N 1.346 121.656 120.300 0.017 0.000 2.242 299 Y HA -0.135 4.407 4.550 -0.014 0.000 0.291 299 Y C 1.769 177.797 175.900 0.213 0.000 1.137 299 Y CA 1.160 59.374 58.100 0.191 0.000 1.181 299 Y CB 0.022 38.618 38.460 0.228 0.000 0.989 299 Y HN 0.055 nan 8.280 nan 0.000 0.527 300 I N -0.511 120.187 120.570 0.214 0.000 2.091 300 I HA -0.442 3.719 4.170 -0.014 0.000 0.239 300 I C 2.575 178.734 176.117 0.070 0.000 1.061 300 I CA 1.696 63.074 61.300 0.129 0.000 1.317 300 I CB -1.048 36.988 38.000 0.061 0.000 1.031 300 I HN 0.301 nan 8.210 nan 0.000 0.401 301 A N 0.539 123.381 122.820 0.037 0.000 1.855 301 A HA -0.181 4.130 4.320 -0.014 0.000 0.215 301 A C 2.210 179.765 177.584 -0.048 0.000 1.191 301 A CA 1.194 53.230 52.037 -0.002 0.000 0.613 301 A CB -0.885 18.110 19.000 -0.008 0.000 0.829 301 A HN 0.292 nan 8.150 nan 0.000 0.442 302 L N -0.268 120.912 121.223 -0.072 0.000 1.997 302 L HA -0.275 4.056 4.340 -0.014 0.000 0.227 302 L C 2.190 178.834 176.870 -0.376 0.000 1.087 302 L CA 2.614 57.302 54.840 -0.253 0.000 0.797 302 L CB -0.929 40.887 42.059 -0.406 0.000 0.902 302 L HN 0.639 nan 8.230 nan 0.000 0.441 303 H N -0.748 118.178 119.070 -0.239 0.000 2.539 303 H HA 0.207 4.754 4.556 -0.014 0.000 0.267 303 H C 0.323 175.590 175.328 -0.102 0.000 0.982 303 H CA 0.130 56.055 56.048 -0.206 0.000 1.146 303 H CB -0.503 29.061 29.762 -0.329 0.000 1.382 303 H HN 0.309 nan 8.280 nan 0.000 0.577 304 N N 0.519 119.223 118.700 0.008 0.000 2.727 304 N HA -0.200 4.531 4.740 -0.014 0.000 0.249 304 N C -0.791 174.746 175.510 0.046 0.000 1.048 304 N CA 0.491 53.552 53.050 0.018 0.000 0.714 304 N CB -1.607 36.880 38.487 -0.001 0.000 0.959 304 N HN 0.436 nan 8.380 nan 0.000 0.544 305 I N 0.935 121.549 120.570 0.073 0.000 2.471 305 I HA -0.008 4.154 4.170 -0.014 0.000 0.294 305 I C 1.286 177.449 176.117 0.077 0.000 1.123 305 I CA 0.496 61.851 61.300 0.091 0.000 1.336 305 I CB 0.155 38.242 38.000 0.146 0.000 1.430 305 I HN 0.062 nan 8.210 nan 0.000 0.533 306 R N 4.483 125.019 120.500 0.060 0.000 2.787 306 R HA 0.584 4.915 4.340 -0.014 0.000 0.271 306 R C 0.929 177.259 176.300 0.051 0.000 0.993 306 R CA 0.204 56.334 56.100 0.050 0.000 0.993 306 R CB 1.606 31.927 30.300 0.035 0.000 1.155 306 R HN 0.726 nan 8.270 nan 0.000 0.486 307 G N 1.294 110.122 108.800 0.046 0.000 2.245 307 G HA2 -0.300 3.651 3.960 -0.014 0.000 0.264 307 G HA3 -0.300 3.651 3.960 -0.014 0.000 0.264 307 G C -0.165 174.765 174.900 0.050 0.000 0.985 307 G CA 0.707 45.832 45.100 0.042 0.000 0.625 307 G HN 0.649 nan 8.290 nan 0.000 0.536 308 E N -0.108 120.133 120.200 0.067 0.000 2.351 308 E HA 0.562 4.903 4.350 -0.014 0.000 0.255 308 E C 0.326 176.974 176.600 0.079 0.000 1.188 308 E CA -0.676 55.770 56.400 0.076 0.000 0.940 308 E CB 0.813 30.570 29.700 0.096 0.000 1.094 308 E HN 0.199 nan 8.360 nan 0.000 0.474 309 R N 1.175 121.723 120.500 0.080 0.000 2.239 309 R HA 0.357 4.688 4.340 -0.014 0.000 0.332 309 R C -0.996 175.360 176.300 0.094 0.000 0.988 309 R CA -0.266 55.880 56.100 0.078 0.000 0.859 309 R CB 0.126 30.472 30.300 0.076 0.000 1.148 309 R HN 0.341 nan 8.270 nan 0.000 0.482 310 L N 1.514 122.809 121.223 0.119 0.000 2.388 310 L HA 0.873 5.204 4.340 -0.014 0.000 0.264 310 L C -0.516 176.453 176.870 0.165 0.000 0.998 310 L CA -1.025 53.921 54.840 0.177 0.000 0.817 310 L CB 2.159 44.403 42.059 0.309 0.000 1.338 310 L HN 0.499 nan 8.230 nan 0.000 0.414 311 A N 0.130 123.057 122.820 0.178 0.000 2.539 311 A HA 0.912 5.223 4.320 -0.014 0.000 0.296 311 A C -1.443 176.245 177.584 0.174 0.000 1.073 311 A CA -0.464 51.629 52.037 0.094 0.000 0.700 311 A CB 1.456 20.447 19.000 -0.015 0.000 1.296 311 A HN 0.980 nan 8.150 nan 0.000 0.405 312 H N -1.298 117.834 119.070 0.102 0.000 2.908 312 H HA 0.831 5.379 4.556 -0.012 0.000 0.350 312 H C -1.316 174.035 175.328 0.037 0.000 1.217 312 H CA -1.175 54.933 56.048 0.100 0.000 1.168 312 H CB 0.946 30.753 29.762 0.075 0.000 1.891 312 H HN 0.461 nan 8.280 nan 0.000 0.566 313 I N 1.391 122.054 120.570 0.156 0.000 2.378 313 I HA 0.156 4.318 4.170 -0.014 0.000 0.291 313 I C -0.258 175.967 176.117 0.180 0.000 0.992 313 I CA -0.781 60.558 61.300 0.065 0.000 1.154 313 I CB 1.887 39.875 38.000 -0.020 0.000 1.315 313 I HN 0.450 nan 8.210 nan 0.000 0.448 314 L N 6.706 128.003 121.223 0.124 0.000 2.416 314 L HA 0.045 4.376 4.340 -0.014 0.000 0.243 314 L C 1.645 178.593 176.870 0.130 0.000 1.373 314 L CA -0.004 54.920 54.840 0.140 0.000 1.227 314 L CB -0.043 42.078 42.059 0.105 0.000 1.428 314 L HN 0.916 nan 8.230 nan 0.000 0.425 315 S N 0.672 116.463 115.700 0.151 0.000 2.381 315 S HA -0.104 4.357 4.470 -0.014 0.000 0.230 315 S C 0.972 175.753 174.600 0.300 0.000 1.052 315 S CA 0.970 59.331 58.200 0.269 0.000 1.068 315 S CB -0.444 62.928 63.200 0.286 0.000 0.918 315 S HN 0.634 nan 8.310 nan 0.000 0.448 316 G N -1.363 107.539 108.800 0.170 0.000 2.663 316 G HA2 0.672 4.623 3.960 -0.014 0.000 0.299 316 G HA3 0.672 4.623 3.960 -0.014 0.000 0.299 316 G C -0.571 174.371 174.900 0.071 0.000 1.372 316 G CA -0.272 44.893 45.100 0.109 0.000 0.781 316 G HN 0.881 nan 8.290 nan 0.000 0.491 317 A N -0.373 122.480 122.820 0.055 0.000 2.596 317 A HA 0.376 4.687 4.320 -0.014 0.000 0.276 317 A C 0.015 177.585 177.584 -0.023 0.000 0.962 317 A CA -0.268 51.779 52.037 0.016 0.000 1.010 317 A CB 0.071 19.077 19.000 0.010 0.000 1.220 317 A HN 0.353 nan 8.150 nan 0.000 0.549 318 N N 1.356 120.055 118.700 -0.002 0.000 2.402 318 N HA 0.421 5.152 4.740 -0.014 0.000 0.259 318 N C -0.656 174.844 175.510 -0.016 0.000 1.167 318 N CA 0.557 53.603 53.050 -0.006 0.000 0.949 318 N CB 1.001 39.510 38.487 0.037 0.000 1.212 318 N HN 0.215 nan 8.380 nan 0.000 0.493 319 V N 0.601 120.504 119.914 -0.019 0.000 2.971 319 V HA 0.383 4.495 4.120 -0.014 0.000 0.309 319 V C 0.014 176.116 176.094 0.014 0.000 1.130 319 V CA -1.280 61.012 62.300 -0.013 0.000 0.964 319 V CB 2.298 34.111 31.823 -0.018 0.000 1.029 319 V HN 0.384 nan 8.190 nan 0.000 0.427 320 N N 1.180 119.895 118.700 0.026 0.000 2.497 320 N HA 0.213 4.945 4.740 -0.014 0.000 0.271 320 N C 0.514 176.059 175.510 0.058 0.000 1.142 320 N CA -0.438 52.644 53.050 0.054 0.000 0.965 320 N CB 0.725 39.253 38.487 0.068 0.000 1.077 320 N HN 0.700 nan 8.380 nan 0.000 0.462 321 F N 3.949 123.833 119.950 -0.110 0.000 2.087 321 F HA -0.267 4.251 4.527 -0.015 0.000 0.299 321 F C 1.942 177.649 175.800 -0.155 0.000 1.100 321 F CA 1.920 59.814 58.000 -0.177 0.000 1.226 321 F CB -0.253 38.582 39.000 -0.275 0.000 0.983 321 F HN 0.674 nan 8.300 nan 0.000 0.479 322 H N -0.617 118.402 119.070 -0.085 0.000 2.489 322 H HA -0.014 4.534 4.556 -0.014 0.000 0.293 322 H C 2.474 177.733 175.328 -0.115 0.000 1.066 322 H CA 0.943 56.902 56.048 -0.148 0.000 1.305 322 H CB -1.105 28.638 29.762 -0.033 0.000 1.386 322 H HN 0.442 nan 8.280 nan 0.000 0.551 323 G N 1.014 109.828 108.800 0.024 0.000 2.443 323 G HA2 -0.171 3.781 3.960 -0.014 0.000 0.219 323 G HA3 -0.171 3.781 3.960 -0.014 0.000 0.219 323 G C 1.734 176.658 174.900 0.040 0.000 1.131 323 G CA 0.018 45.151 45.100 0.055 0.000 0.775 323 G HN 0.193 nan 8.290 nan 0.000 0.547 324 L N 0.569 121.735 121.223 -0.094 0.000 2.043 324 L HA -0.055 4.277 4.340 -0.014 0.000 0.212 324 L C 2.779 179.592 176.870 -0.095 0.000 1.075 324 L CA 1.367 56.120 54.840 -0.145 0.000 0.752 324 L CB -1.114 40.738 42.059 -0.345 0.000 0.891 324 L HN 0.256 nan 8.230 nan 0.000 0.432 325 R N -1.607 118.845 120.500 -0.080 0.000 2.103 325 R HA -0.278 4.054 4.340 -0.014 0.000 0.234 325 R C 2.265 178.599 176.300 0.057 0.000 1.132 325 R CA 2.111 58.197 56.100 -0.023 0.000 0.925 325 R CB -0.704 29.600 30.300 0.007 0.000 0.842 325 R HN 0.253 nan 8.270 nan 0.000 0.430 326 Y N 1.481 121.769 120.300 -0.019 0.000 2.062 326 Y HA -0.330 4.211 4.550 -0.015 0.000 0.276 326 Y C 2.119 178.032 175.900 0.022 0.000 1.189 326 Y CA 1.831 59.935 58.100 0.007 0.000 1.130 326 Y CB -0.741 37.751 38.460 0.053 0.000 0.959 326 Y HN -0.128 nan 8.280 nan 0.000 0.499 327 V N -0.673 119.255 119.914 0.023 0.000 2.231 327 V HA -0.366 3.745 4.120 -0.014 0.000 0.248 327 V C 2.657 178.665 176.094 -0.144 0.000 1.054 327 V CA 2.243 64.490 62.300 -0.089 0.000 1.015 327 V CB -1.667 30.156 31.823 -0.000 0.000 0.638 327 V HN 0.520 nan 8.190 nan 0.000 0.444 328 S N -0.585 115.054 115.700 -0.102 0.000 2.369 328 S HA -0.329 4.132 4.470 -0.014 0.000 0.225 328 S C 2.014 176.557 174.600 -0.094 0.000 1.043 328 S CA 2.364 60.505 58.200 -0.099 0.000 1.074 328 S CB -0.453 62.694 63.200 -0.088 0.000 0.962 328 S HN 0.707 nan 8.310 nan 0.000 0.433 329 E N -0.020 120.133 120.200 -0.079 0.000 2.086 329 E HA -0.231 4.110 4.350 -0.014 0.000 0.205 329 E C 2.542 179.069 176.600 -0.123 0.000 1.027 329 E CA 1.454 57.819 56.400 -0.058 0.000 0.830 329 E CB -0.143 29.560 29.700 0.006 0.000 0.751 329 E HN 0.247 nan 8.360 nan 0.000 0.456 330 R N 0.222 120.567 120.500 -0.258 0.000 2.073 330 R HA -0.138 4.193 4.340 -0.014 0.000 0.234 330 R C 2.543 178.751 176.300 -0.153 0.000 1.134 330 R CA 1.497 57.435 56.100 -0.271 0.000 0.952 330 R CB -1.416 28.611 30.300 -0.454 0.000 0.850 330 R HN 0.421 nan 8.270 nan 0.000 0.433 331 C N 0.217 119.441 119.300 -0.126 0.000 2.413 331 C HA -0.066 4.385 4.460 -0.014 0.000 0.276 331 C C 2.428 177.382 174.990 -0.059 0.000 1.248 331 C CA 0.494 59.464 59.018 -0.080 0.000 1.742 331 C CB -1.056 26.646 27.740 -0.063 0.000 2.017 331 C HN 0.468 nan 8.230 nan 0.000 0.481 332 E N 1.443 121.609 120.200 -0.057 0.000 2.086 332 E HA -0.232 4.109 4.350 -0.014 0.000 0.205 332 E C 1.972 178.554 176.600 -0.029 0.000 1.027 332 E CA 1.595 57.974 56.400 -0.035 0.000 0.830 332 E CB -0.550 29.134 29.700 -0.026 0.000 0.751 332 E HN 0.662 nan 8.360 nan 0.000 0.456 333 L N -0.638 120.563 121.223 -0.037 0.000 2.013 333 L HA -0.173 4.158 4.340 -0.014 0.000 0.212 333 L C 2.409 179.263 176.870 -0.026 0.000 1.073 333 L CA 1.425 56.248 54.840 -0.029 0.000 0.753 333 L CB -0.793 41.242 42.059 -0.039 0.000 0.890 333 L HN 0.364 nan 8.230 nan 0.000 0.432 334 G N -1.367 107.411 108.800 -0.036 0.000 2.956 334 G HA2 -0.093 3.859 3.960 -0.014 0.000 0.207 334 G HA3 -0.093 3.859 3.960 -0.014 0.000 0.207 334 G C 1.305 176.192 174.900 -0.021 0.000 1.162 334 G CA 0.096 45.179 45.100 -0.029 0.000 0.796 334 G HN 0.416 nan 8.290 nan 0.000 0.527 335 E N -1.393 118.795 120.200 -0.019 0.000 2.228 335 E HA 0.129 4.471 4.350 -0.014 0.000 0.197 335 E C 0.801 177.396 176.600 -0.009 0.000 0.909 335 E CA -0.093 56.298 56.400 -0.014 0.000 0.911 335 E CB 0.286 29.977 29.700 -0.016 0.000 0.887 335 E HN 0.201 nan 8.360 nan 0.000 0.481 336 Q N -0.754 119.042 119.800 -0.007 0.000 2.463 336 Q HA -0.157 4.174 4.340 -0.014 0.000 0.277 336 Q C 0.646 176.644 176.000 -0.003 0.000 0.966 336 Q CA 0.201 56.001 55.803 -0.004 0.000 1.025 336 Q CB -0.733 28.003 28.738 -0.004 0.000 1.235 336 Q HN 0.121 nan 8.270 nan 0.000 0.582 337 R N 0.609 121.107 120.500 -0.003 0.000 2.062 337 R HA 0.035 4.366 4.340 -0.014 0.000 0.226 337 R C 1.107 177.409 176.300 0.004 0.000 1.125 337 R CA 1.613 57.713 56.100 -0.000 0.000 0.966 337 R CB -0.123 30.175 30.300 -0.002 0.000 0.861 337 R HN 0.534 nan 8.270 nan 0.000 0.433 338 E N 0.479 120.682 120.200 0.004 0.000 2.355 338 E HA 0.696 5.038 4.350 -0.014 0.000 0.261 338 E C -1.242 175.355 176.600 -0.004 0.000 0.943 338 E CA -1.345 55.058 56.400 0.006 0.000 0.806 338 E CB 1.578 31.287 29.700 0.015 0.000 1.286 338 E HN 0.082 nan 8.360 nan 0.000 0.424 339 A N 1.310 124.124 122.820 -0.010 0.000 2.305 339 A HA 0.527 4.838 4.320 -0.014 0.000 0.322 339 A C -1.191 176.350 177.584 -0.072 0.000 1.187 339 A CA -0.726 51.292 52.037 -0.032 0.000 0.825 339 A CB 0.538 19.523 19.000 -0.024 0.000 1.164 339 A HN 0.342 nan 8.150 nan 0.000 0.498 340 L N 3.170 124.326 121.223 -0.113 0.000 2.345 340 L HA 0.539 4.870 4.340 -0.014 0.000 0.274 340 L C -0.718 175.973 176.870 -0.299 0.000 0.999 340 L CA 0.001 54.694 54.840 -0.245 0.000 0.849 340 L CB 0.677 42.656 42.059 -0.134 0.000 1.220 340 L HN 0.625 nan 8.230 nan 0.000 0.422 341 L N 2.463 123.433 121.223 -0.421 0.000 2.365 341 L HA 0.762 5.093 4.340 -0.014 0.000 0.273 341 L C 0.453 177.133 176.870 -0.316 0.000 1.000 341 L CA -0.479 54.189 54.840 -0.287 0.000 0.819 341 L CB 2.068 44.028 42.059 -0.166 0.000 1.284 341 L HN 0.623 nan 8.230 nan 0.000 0.418 342 A N 3.053 125.771 122.820 -0.170 0.000 3.157 342 A HA 0.435 4.747 4.320 -0.014 0.000 0.276 342 A C -0.234 177.278 177.584 -0.121 0.000 1.524 342 A CA -0.309 51.677 52.037 -0.086 0.000 1.236 342 A CB -0.063 18.932 19.000 -0.008 0.000 1.173 342 A HN 0.461 nan 8.150 nan 0.000 0.595 343 V N 2.665 122.457 119.914 -0.203 0.000 2.368 343 V HA 0.379 4.490 4.120 -0.014 0.000 0.266 343 V C 0.145 176.060 176.094 -0.298 0.000 1.045 343 V CA -0.016 62.123 62.300 -0.268 0.000 0.899 343 V CB 0.755 32.343 31.823 -0.392 0.000 1.006 343 V HN 0.598 nan 8.190 nan 0.000 0.470 344 T N 8.980 123.420 114.554 -0.190 0.000 2.737 344 T HA 0.511 4.852 4.350 -0.014 0.000 0.296 344 T C -0.156 174.407 174.700 -0.228 0.000 0.922 344 T CA 0.295 62.293 62.100 -0.169 0.000 1.079 344 T CB 0.078 68.904 68.868 -0.070 0.000 0.892 344 T HN 0.587 nan 8.240 nan 0.000 0.514 345 I N 6.445 126.824 120.570 -0.318 0.000 2.406 345 I HA 0.349 4.511 4.170 -0.014 0.000 0.290 345 I C -2.283 173.661 176.117 -0.289 0.000 0.999 345 I CA -2.690 58.403 61.300 -0.345 0.000 1.124 345 I CB 2.124 39.807 38.000 -0.529 0.000 1.289 345 I HN 0.336 nan 8.210 nan 0.000 0.441 346 P HA 0.527 nan 4.420 nan 0.000 0.292 346 P C -0.736 176.467 177.300 -0.162 0.000 1.326 346 P CA -0.181 62.829 63.100 -0.150 0.000 0.787 346 P CB 1.309 32.955 31.700 -0.090 0.000 0.903 347 E N 1.596 121.697 120.200 -0.166 0.000 2.337 347 E HA 0.172 4.514 4.350 -0.014 0.000 0.271 347 E C -0.518 176.023 176.600 -0.097 0.000 1.276 347 E CA -0.339 55.983 56.400 -0.131 0.000 0.937 347 E CB -0.058 29.566 29.700 -0.126 0.000 1.396 347 E HN 0.403 nan 8.360 nan 0.000 0.394 348 E N -0.066 120.127 120.200 -0.011 0.000 1.872 348 E HA 0.042 4.383 4.350 -0.014 0.000 0.230 348 E C 0.445 177.138 176.600 0.154 0.000 1.070 348 E CA 0.220 56.683 56.400 0.105 0.000 1.469 348 E CB -0.167 29.621 29.700 0.148 0.000 4.011 348 E HN 0.229 nan 8.360 nan 0.000 0.938 349 K N 0.764 121.220 120.400 0.094 0.000 2.242 349 K HA 0.150 4.462 4.320 -0.014 0.000 0.200 349 K C 1.406 178.043 176.600 0.061 0.000 1.050 349 K CA 0.939 57.273 56.287 0.078 0.000 0.981 349 K CB 0.478 33.008 32.500 0.049 0.000 0.795 349 K HN 0.167 nan 8.250 nan 0.000 0.477 350 G N 0.223 109.050 108.800 0.044 0.000 3.142 350 G HA2 0.111 4.063 3.960 -0.014 0.000 0.178 350 G HA3 0.111 4.063 3.960 -0.014 0.000 0.178 350 G C -0.340 174.607 174.900 0.079 0.000 1.941 350 G CA -0.083 45.038 45.100 0.036 0.000 0.902 350 G HN 0.263 nan 8.290 nan 0.000 0.517 351 S N -3.128 112.598 115.700 0.044 0.000 2.636 351 S HA 0.443 4.904 4.470 -0.014 0.000 0.266 351 S C -0.322 174.286 174.600 0.014 0.000 1.147 351 S CA -0.579 57.705 58.200 0.140 0.000 0.815 351 S CB 0.496 63.824 63.200 0.212 0.000 1.119 351 S HN 0.156 nan 8.310 nan 0.000 0.470 352 F N 1.295 121.249 119.950 0.006 0.000 2.569 352 F HA 0.273 4.791 4.527 -0.014 0.000 0.295 352 F C 2.034 177.930 175.800 0.161 0.000 1.115 352 F CA -0.008 58.054 58.000 0.102 0.000 1.450 352 F CB -0.206 38.863 39.000 0.115 0.000 1.107 352 F HN 0.330 nan 8.300 nan 0.000 0.563 353 L N 1.257 122.628 121.223 0.247 0.000 1.957 353 L HA -0.337 3.994 4.340 -0.014 0.000 0.228 353 L C 2.377 179.294 176.870 0.078 0.000 1.086 353 L CA 2.300 57.197 54.840 0.094 0.000 0.796 353 L CB -1.493 40.586 42.059 0.034 0.000 0.900 353 L HN 0.224 nan 8.230 nan 0.000 0.439 354 K N -0.645 119.795 120.400 0.067 0.000 2.071 354 K HA -0.308 4.003 4.320 -0.014 0.000 0.217 354 K C 2.050 178.690 176.600 0.068 0.000 1.054 354 K CA 2.206 58.522 56.287 0.048 0.000 0.937 354 K CB -1.086 31.440 32.500 0.043 0.000 0.719 354 K HN 0.209 nan 8.250 nan 0.000 0.454 355 F N 2.108 122.063 119.950 0.008 0.000 2.126 355 F HA -0.261 4.257 4.527 -0.015 0.000 0.299 355 F C 2.488 178.334 175.800 0.076 0.000 1.096 355 F CA 1.150 59.167 58.000 0.027 0.000 1.255 355 F CB -0.771 38.242 39.000 0.021 0.000 0.997 355 F HN 0.204 nan 8.300 nan 0.000 0.479 356 C N 1.027 120.236 119.300 -0.152 0.000 2.462 356 C HA -0.167 4.285 4.460 -0.014 0.000 0.278 356 C C 2.810 177.651 174.990 -0.248 0.000 1.253 356 C CA 1.397 60.256 59.018 -0.266 0.000 1.713 356 C CB -1.271 26.402 27.740 -0.111 0.000 2.049 356 C HN 0.612 nan 8.230 nan 0.000 0.477 357 Q N 0.373 120.088 119.800 -0.142 0.000 2.294 357 Q HA -0.259 4.073 4.340 -0.014 0.000 0.215 357 Q C 1.322 177.252 176.000 -0.116 0.000 1.000 357 Q CA 1.623 57.363 55.803 -0.106 0.000 0.916 357 Q CB -0.442 28.257 28.738 -0.065 0.000 0.932 357 Q HN 0.675 nan 8.270 nan 0.000 0.420 358 L N -2.035 119.090 121.223 -0.164 0.000 2.629 358 L HA 0.195 4.526 4.340 -0.014 0.000 0.230 358 L C 0.910 177.681 176.870 -0.165 0.000 1.151 358 L CA 0.706 55.460 54.840 -0.143 0.000 0.924 358 L CB -0.348 41.648 42.059 -0.105 0.000 1.137 358 L HN 0.043 nan 8.230 nan 0.000 0.457 359 L N -0.084 121.024 121.223 -0.192 0.000 3.358 359 L HA 0.480 4.811 4.340 -0.014 0.000 0.301 359 L C 0.871 177.689 176.870 -0.088 0.000 1.276 359 L CA -0.188 54.567 54.840 -0.142 0.000 1.028 359 L CB 0.653 42.599 42.059 -0.188 0.000 1.421 359 L HN 0.243 nan 8.230 nan 0.000 0.604 360 G N -0.256 108.493 108.800 -0.084 0.000 2.639 360 G HA2 0.476 4.427 3.960 -0.014 0.000 0.312 360 G HA3 0.476 4.427 3.960 -0.014 0.000 0.312 360 G C 0.724 175.606 174.900 -0.030 0.000 0.911 360 G CA 0.724 45.790 45.100 -0.058 0.000 1.410 360 G HN 0.373 nan 8.290 nan 0.000 0.469 361 G N 2.344 111.138 108.800 -0.010 0.000 3.876 361 G HA2 -0.149 3.802 3.960 -0.014 0.000 0.203 361 G HA3 -0.149 3.802 3.960 -0.014 0.000 0.203 361 G C 0.596 175.508 174.900 0.019 0.000 1.162 361 G CA -0.817 44.286 45.100 0.006 0.000 0.903 361 G HN 0.711 nan 8.290 nan 0.000 0.390 362 R N 1.275 121.781 120.500 0.010 0.000 2.734 362 R HA 0.505 4.836 4.340 -0.014 0.000 0.266 362 R C -0.199 176.134 176.300 0.054 0.000 1.044 362 R CA 0.511 56.626 56.100 0.025 0.000 1.128 362 R CB 0.554 30.861 30.300 0.012 0.000 1.010 362 R HN 0.219 nan 8.270 nan 0.000 0.461 363 S N 1.334 117.077 115.700 0.072 0.000 2.430 363 S HA 0.172 4.633 4.470 -0.014 0.000 0.289 363 S C -0.304 174.383 174.600 0.145 0.000 1.143 363 S CA -0.758 57.509 58.200 0.112 0.000 1.067 363 S CB 1.195 64.457 63.200 0.103 0.000 0.964 363 S HN 0.242 nan 8.310 nan 0.000 0.485 364 V N 4.529 124.567 119.914 0.208 0.000 2.368 364 V HA 0.160 4.271 4.120 -0.014 0.000 0.266 364 V C 1.606 177.882 176.094 0.303 0.000 1.045 364 V CA -0.165 62.313 62.300 0.297 0.000 0.899 364 V CB 0.555 32.588 31.823 0.351 0.000 1.006 364 V HN 1.090 nan 8.190 nan 0.000 0.470 365 T N 1.151 115.827 114.554 0.202 0.000 3.009 365 T HA 0.211 4.552 4.350 -0.014 0.000 0.258 365 T C 0.451 175.187 174.700 0.060 0.000 1.063 365 T CA 0.326 62.480 62.100 0.089 0.000 1.139 365 T CB 0.347 69.263 68.868 0.081 0.000 0.890 365 T HN 0.617 nan 8.240 nan 0.000 0.471 366 E N -0.546 119.799 120.200 0.242 0.000 2.375 366 E HA 0.503 4.844 4.350 -0.014 0.000 0.280 366 E C -2.215 174.739 176.600 0.590 0.000 0.972 366 E CA -0.716 55.881 56.400 0.328 0.000 0.782 366 E CB 2.319 32.222 29.700 0.338 0.000 1.229 366 E HN 0.235 nan 8.360 nan 0.000 0.439 367 F N 2.396 122.624 119.950 0.464 0.000 3.256 367 F HA 0.250 4.769 4.527 -0.015 0.000 0.406 367 F C -1.540 174.599 175.800 0.564 0.000 1.157 367 F CA -0.505 57.786 58.000 0.486 0.000 1.278 367 F CB 0.546 39.838 39.000 0.486 0.000 2.424 367 F HN 0.199 nan 8.300 nan 0.000 0.675 368 N N 3.818 122.869 118.700 0.585 0.000 2.321 368 N HA 0.426 5.157 4.740 -0.014 0.000 0.299 368 N C -1.677 174.138 175.510 0.508 0.000 1.048 368 N CA -0.441 52.953 53.050 0.573 0.000 0.836 368 N CB 2.388 41.162 38.487 0.478 0.000 1.269 368 N HN 0.541 nan 8.380 nan 0.000 0.486 369 Y N 0.498 121.033 120.300 0.392 0.000 2.544 369 Y HA 0.633 5.174 4.550 -0.015 0.000 0.342 369 Y C -1.530 174.559 175.900 0.315 0.000 1.062 369 Y CA -1.054 57.241 58.100 0.325 0.000 1.023 369 Y CB 1.539 40.246 38.460 0.412 0.000 1.308 369 Y HN 0.503 nan 8.280 nan 0.000 0.457 370 R N 4.707 124.699 120.500 -0.846 0.000 2.574 370 R HA 0.448 4.779 4.340 -0.014 0.000 0.288 370 R C -1.885 174.001 176.300 -0.689 0.000 1.004 370 R CA -0.857 54.760 56.100 -0.804 0.000 0.895 370 R CB 0.878 31.058 30.300 -0.200 0.000 1.191 370 R HN 0.702 nan 8.270 nan 0.000 0.444 371 F N 3.282 122.951 119.950 -0.469 0.000 2.635 371 F HA 0.321 4.839 4.527 -0.015 0.000 0.379 371 F C -0.486 175.357 175.800 0.072 0.000 1.094 371 F CA 1.445 59.497 58.000 0.086 0.000 1.300 371 F CB 0.474 39.593 39.000 0.199 0.000 1.035 371 F HN 0.657 nan 8.300 nan 0.000 0.581 372 A N 4.842 127.374 122.820 -0.480 0.000 2.488 372 A HA 0.402 4.714 4.320 -0.014 0.000 0.295 372 A C -1.758 175.438 177.584 -0.647 0.000 1.045 372 A CA -0.781 51.050 52.037 -0.345 0.000 0.703 372 A CB 1.166 20.096 19.000 -0.117 0.000 1.271 372 A HN 0.656 nan 8.150 nan 0.000 0.400 373 D N 1.264 121.438 120.400 -0.376 0.000 2.373 373 D HA 0.660 5.291 4.640 -0.014 0.000 0.227 373 D C -0.210 176.019 176.300 -0.119 0.000 1.091 373 D CA 0.641 54.459 54.000 -0.304 0.000 0.840 373 D CB 1.214 41.948 40.800 -0.110 0.000 1.060 373 D HN 0.895 nan 8.370 nan 0.000 0.502 374 A N 3.666 126.408 122.820 -0.131 0.000 2.437 374 A HA 0.321 4.632 4.320 -0.014 0.000 0.293 374 A C 0.942 178.479 177.584 -0.078 0.000 1.038 374 A CA -0.684 51.309 52.037 -0.073 0.000 0.708 374 A CB 1.601 20.564 19.000 -0.062 0.000 1.251 374 A HN 0.319 nan 8.150 nan 0.000 0.409 375 K N 1.267 121.638 120.400 -0.048 0.000 2.184 375 K HA -0.165 4.146 4.320 -0.014 0.000 0.210 375 K C 0.082 176.642 176.600 -0.066 0.000 1.048 375 K CA 1.838 58.098 56.287 -0.044 0.000 0.931 375 K CB -0.176 32.306 32.500 -0.029 0.000 0.718 375 K HN 0.765 nan 8.250 nan 0.000 0.465 376 N N 0.547 119.203 118.700 -0.073 0.000 2.621 376 N HA 0.215 4.946 4.740 -0.014 0.000 0.237 376 N C -1.130 174.321 175.510 -0.097 0.000 0.997 376 N CA -0.071 52.923 53.050 -0.094 0.000 0.918 376 N CB 1.464 39.902 38.487 -0.081 0.000 1.122 376 N HN 0.043 nan 8.380 nan 0.000 0.510 377 A N 1.492 124.243 122.820 -0.114 0.000 2.492 377 A HA 0.108 4.419 4.320 -0.014 0.000 0.254 377 A C 0.640 178.181 177.584 -0.072 0.000 1.091 377 A CA -0.301 51.712 52.037 -0.041 0.000 0.768 377 A CB -0.004 19.021 19.000 0.042 0.000 1.028 377 A HN 0.757 nan 8.150 nan 0.000 0.498 378 C N 4.151 123.455 119.300 0.005 0.000 2.534 378 C HA 0.665 5.117 4.460 -0.014 0.000 0.385 378 C C -0.060 174.946 174.990 0.026 0.000 1.264 378 C CA -0.594 58.410 59.018 -0.024 0.000 2.342 378 C CB -0.728 27.021 27.740 0.015 0.000 2.564 378 C HN 0.656 nan 8.230 nan 0.000 0.603 379 I N 4.816 125.326 120.570 -0.100 0.000 2.466 379 I HA 0.245 4.406 4.170 -0.014 0.000 0.289 379 I C -0.606 175.464 176.117 -0.078 0.000 1.026 379 I CA -0.412 60.834 61.300 -0.090 0.000 1.078 379 I CB 1.361 39.143 38.000 -0.362 0.000 1.249 379 I HN 0.575 nan 8.210 nan 0.000 0.429 380 F N 7.378 127.304 119.950 -0.041 0.000 2.541 380 F HA 0.307 4.825 4.527 -0.015 0.000 0.347 380 F C -0.280 175.516 175.800 -0.006 0.000 1.242 380 F CA 0.072 58.071 58.000 -0.002 0.000 1.123 380 F CB 0.285 39.322 39.000 0.061 0.000 1.354 380 F HN 0.124 nan 8.300 nan 0.000 0.621 381 V N 4.435 124.078 119.914 -0.452 0.000 2.667 381 V HA 0.777 4.889 4.120 -0.014 0.000 0.308 381 V C 0.340 176.270 176.094 -0.273 0.000 1.048 381 V CA -0.638 61.539 62.300 -0.205 0.000 0.928 381 V CB 1.712 33.513 31.823 -0.037 0.000 1.004 381 V HN 0.769 nan 8.190 nan 0.000 0.444 382 G N 2.106 110.902 108.800 -0.006 0.000 2.590 382 G HA2 0.648 4.600 3.960 -0.014 0.000 0.310 382 G HA3 0.648 4.600 3.960 -0.014 0.000 0.310 382 G C -1.569 173.387 174.900 0.093 0.000 1.347 382 G CA -0.418 44.684 45.100 0.004 0.000 0.963 382 G HN 0.570 nan 8.290 nan 0.000 0.494 383 V N 1.904 121.848 119.914 0.051 0.000 2.525 383 V HA 0.435 4.546 4.120 -0.014 0.000 0.299 383 V C 0.157 176.280 176.094 0.049 0.000 1.034 383 V CA -1.138 61.204 62.300 0.070 0.000 0.863 383 V CB 1.649 33.510 31.823 0.064 0.000 0.999 383 V HN 0.896 nan 8.190 nan 0.000 0.423 384 R N 4.822 125.359 120.500 0.061 0.000 2.404 384 R HA 0.404 4.735 4.340 -0.014 0.000 0.315 384 R C -0.265 176.053 176.300 0.030 0.000 1.032 384 R CA 0.024 56.149 56.100 0.043 0.000 0.992 384 R CB 0.026 30.355 30.300 0.049 0.000 0.959 384 R HN 0.765 nan 8.270 nan 0.000 0.428 385 L N 1.577 122.811 121.223 0.018 0.000 2.416 385 L HA 0.635 4.966 4.340 -0.014 0.000 0.263 385 L C 0.067 176.943 176.870 0.009 0.000 1.065 385 L CA -0.734 54.113 54.840 0.012 0.000 0.798 385 L CB 2.046 44.109 42.059 0.007 0.000 1.267 385 L HN 0.683 nan 8.230 nan 0.000 0.467 386 S N -1.289 114.415 115.700 0.006 0.000 3.429 386 S HA 0.221 4.683 4.470 -0.014 0.000 0.237 386 S C 1.343 175.945 174.600 0.003 0.000 1.037 386 S CA -0.384 57.819 58.200 0.005 0.000 0.806 386 S CB -0.039 63.165 63.200 0.005 0.000 0.882 386 S HN 0.577 nan 8.310 nan 0.000 0.556 387 R N 2.422 122.923 120.500 0.003 0.000 2.346 387 R HA 0.282 4.613 4.340 -0.014 0.000 0.208 387 R C 1.374 177.675 176.300 0.001 0.000 1.052 387 R CA 0.392 56.493 56.100 0.002 0.000 1.116 387 R CB -0.924 29.377 30.300 0.001 0.000 1.003 387 R HN 0.507 nan 8.270 nan 0.000 0.482 388 G N 1.436 110.236 108.800 0.001 0.000 2.578 388 G HA2 -0.387 3.564 3.960 -0.014 0.000 0.284 388 G HA3 -0.387 3.564 3.960 -0.014 0.000 0.284 388 G C 0.676 175.575 174.900 -0.002 0.000 1.283 388 G CA 0.180 45.280 45.100 -0.001 0.000 0.944 388 G HN 0.306 nan 8.290 nan 0.000 0.558 389 L N 0.756 121.978 121.223 -0.002 0.000 2.085 389 L HA -0.218 4.113 4.340 -0.014 0.000 0.218 389 L C 2.835 179.703 176.870 -0.003 0.000 1.080 389 L CA 3.429 58.267 54.840 -0.003 0.000 0.776 389 L CB -0.720 41.337 42.059 -0.002 0.000 0.891 389 L HN 0.813 nan 8.230 nan 0.000 0.437 390 E N -0.833 119.365 120.200 -0.002 0.000 2.085 390 E HA -0.312 4.030 4.350 -0.014 0.000 0.194 390 E C 2.029 178.628 176.600 -0.003 0.000 0.994 390 E CA 1.497 57.896 56.400 -0.002 0.000 0.801 390 E CB -0.388 29.311 29.700 -0.001 0.000 0.743 390 E HN 0.790 nan 8.360 nan 0.000 0.453 391 E N 1.604 121.802 120.200 -0.003 0.000 2.107 391 E HA -0.197 4.145 4.350 -0.014 0.000 0.191 391 E C 2.271 178.867 176.600 -0.006 0.000 0.982 391 E CA 0.626 57.025 56.400 -0.003 0.000 0.809 391 E CB -0.002 29.697 29.700 -0.001 0.000 0.756 391 E HN 0.084 nan 8.360 nan 0.000 0.459 392 R N 0.966 121.463 120.500 -0.007 0.000 2.080 392 R HA -0.169 4.162 4.340 -0.014 0.000 0.236 392 R C 2.300 178.591 176.300 -0.014 0.000 1.137 392 R CA 2.052 58.145 56.100 -0.011 0.000 0.943 392 R CB -0.094 30.199 30.300 -0.012 0.000 0.846 392 R HN 0.052 nan 8.270 nan 0.000 0.431 393 K N -0.019 120.375 120.400 -0.011 0.000 2.189 393 K HA -0.231 4.081 4.320 -0.014 0.000 0.207 393 K C 1.772 178.365 176.600 -0.013 0.000 1.046 393 K CA 2.173 58.453 56.287 -0.011 0.000 0.928 393 K CB -0.033 32.463 32.500 -0.006 0.000 0.720 393 K HN 0.496 nan 8.250 nan 0.000 0.458 394 E N 0.551 120.744 120.200 -0.011 0.000 2.013 394 E HA -0.136 4.205 4.350 -0.014 0.000 0.196 394 E C 1.994 178.584 176.600 -0.017 0.000 0.964 394 E CA 0.707 57.099 56.400 -0.012 0.000 0.854 394 E CB -0.455 29.240 29.700 -0.009 0.000 0.816 394 E HN 0.068 nan 8.360 nan 0.000 0.489 395 I N 1.129 121.689 120.570 -0.016 0.000 3.052 395 I HA -0.436 3.726 4.170 -0.014 0.000 0.209 395 I C 2.426 178.529 176.117 -0.023 0.000 0.835 395 I CA 1.423 62.713 61.300 -0.017 0.000 1.156 395 I CB -0.638 37.355 38.000 -0.013 0.000 0.899 395 I HN 0.238 nan 8.210 nan 0.000 0.353 396 L N -0.239 120.964 121.223 -0.033 0.000 1.978 396 L HA -0.365 3.967 4.340 -0.014 0.000 0.235 396 L C 2.558 179.394 176.870 -0.057 0.000 1.094 396 L CA 2.383 57.188 54.840 -0.058 0.000 0.814 396 L CB -1.603 40.423 42.059 -0.054 0.000 0.911 396 L HN 0.463 nan 8.230 nan 0.000 0.442 397 Q N -1.278 118.501 119.800 -0.036 0.000 2.062 397 Q HA -0.287 4.044 4.340 -0.014 0.000 0.209 397 Q C 2.218 178.208 176.000 -0.017 0.000 0.996 397 Q CA 2.506 58.297 55.803 -0.021 0.000 0.859 397 Q CB -0.204 28.529 28.738 -0.009 0.000 0.920 397 Q HN 0.503 nan 8.270 nan 0.000 0.415 398 M N 0.411 120.001 119.600 -0.016 0.000 2.163 398 M HA -0.254 4.217 4.480 -0.014 0.000 0.258 398 M C 1.854 178.148 176.300 -0.010 0.000 1.071 398 M CA 1.820 57.112 55.300 -0.013 0.000 1.093 398 M CB -0.432 32.157 32.600 -0.018 0.000 1.285 398 M HN 0.300 nan 8.290 nan 0.000 0.420 399 L N 0.489 121.705 121.223 -0.011 0.000 2.456 399 L HA -0.236 4.095 4.340 -0.014 0.000 0.225 399 L C 1.913 178.780 176.870 -0.006 0.000 1.142 399 L CA 1.210 56.056 54.840 0.009 0.000 0.796 399 L CB -1.311 40.763 42.059 0.024 0.000 0.920 399 L HN 0.598 nan 8.230 nan 0.000 0.446 400 N N 0.237 118.927 118.700 -0.017 0.000 2.627 400 N HA -0.104 4.627 4.740 -0.014 0.000 0.196 400 N C -0.469 175.058 175.510 0.028 0.000 1.268 400 N CA -0.008 53.043 53.050 0.003 0.000 0.904 400 N CB 0.085 38.581 38.487 0.014 0.000 1.016 400 N HN 0.350 nan 8.380 nan 0.000 0.448 401 D N 0.000 120.414 120.400 0.022 0.000 2.736 401 D HA 0.366 4.997 4.640 -0.014 0.000 0.293 401 D C 0.467 176.786 176.300 0.032 0.000 1.241 401 D CA -0.132 53.883 54.000 0.025 0.000 0.965 401 D CB 0.801 41.610 40.800 0.014 0.000 0.992 401 D HN 0.327 nan 8.370 nan 0.000 0.510 402 G N -0.426 108.399 108.800 0.042 0.000 2.384 402 G HA2 0.276 4.228 3.960 -0.014 0.000 0.150 402 G HA3 0.276 4.228 3.960 -0.014 0.000 0.150 402 G C 0.295 175.226 174.900 0.052 0.000 1.269 402 G CA -0.426 44.699 45.100 0.042 0.000 1.094 402 G HN 0.453 nan 8.290 nan 0.000 0.467 403 G N -0.734 108.087 108.800 0.037 0.000 2.670 403 G HA2 0.388 4.339 3.960 -0.014 0.000 0.233 403 G HA3 0.388 4.339 3.960 -0.014 0.000 0.233 403 G C -0.545 174.390 174.900 0.058 0.000 1.251 403 G CA 0.661 45.775 45.100 0.022 0.000 0.849 403 G HN 1.134 nan 8.290 nan 0.000 0.588 404 Y N 1.278 121.550 120.300 -0.047 0.000 2.328 404 Y HA 0.476 5.018 4.550 -0.014 0.000 0.337 404 Y C 0.681 176.550 175.900 -0.052 0.000 1.008 404 Y CA -0.619 57.459 58.100 -0.037 0.000 1.129 404 Y CB 1.213 39.654 38.460 -0.032 0.000 1.185 404 Y HN 0.679 nan 8.280 nan 0.000 0.476 405 S N 4.026 119.375 115.700 -0.585 0.000 2.638 405 S HA 0.836 5.298 4.470 -0.014 0.000 0.298 405 S C -1.149 173.177 174.600 -0.457 0.000 1.111 405 S CA -0.860 57.107 58.200 -0.389 0.000 1.027 405 S CB 1.968 65.009 63.200 -0.265 0.000 1.064 405 S HN 0.430 nan 8.310 nan 0.000 0.525 406 V N 1.468 121.279 119.914 -0.171 0.000 2.604 406 V HA 0.374 4.485 4.120 -0.014 0.000 0.305 406 V C -0.471 175.577 176.094 -0.076 0.000 1.043 406 V CA -0.792 61.472 62.300 -0.061 0.000 0.888 406 V CB 2.060 33.901 31.823 0.030 0.000 0.995 406 V HN 0.822 nan 8.190 nan 0.000 0.429 407 V N 3.792 123.674 119.914 -0.053 0.000 2.096 407 V HA 0.163 4.275 4.120 -0.014 0.000 0.259 407 V C 0.877 176.955 176.094 -0.025 0.000 1.420 407 V CA -0.017 62.253 62.300 -0.050 0.000 1.336 407 V CB 0.161 31.959 31.823 -0.042 0.000 1.394 407 V HN 0.864 nan 8.190 nan 0.000 0.494 408 D N 2.374 122.756 120.400 -0.031 0.000 2.371 408 D HA -0.041 4.590 4.640 -0.014 0.000 0.234 408 D C 1.734 178.038 176.300 0.006 0.000 1.049 408 D CA 0.445 54.447 54.000 0.003 0.000 0.907 408 D CB 0.560 41.376 40.800 0.026 0.000 0.891 408 D HN 0.510 nan 8.370 nan 0.000 0.531 409 L N -1.912 119.299 121.223 -0.019 0.000 2.554 409 L HA 0.216 4.547 4.340 -0.014 0.000 0.225 409 L C 1.799 178.671 176.870 0.004 0.000 1.104 409 L CA 0.626 55.460 54.840 -0.009 0.000 0.866 409 L CB -0.887 41.153 42.059 -0.032 0.000 1.047 409 L HN -0.211 nan 8.230 nan 0.000 0.468 410 S N 0.592 116.294 115.700 0.003 0.000 2.349 410 S HA -0.152 4.309 4.470 -0.014 0.000 0.216 410 S C 1.316 175.922 174.600 0.010 0.000 1.033 410 S CA 1.883 60.086 58.200 0.005 0.000 1.021 410 S CB -0.086 63.117 63.200 0.005 0.000 0.968 410 S HN 0.640 nan 8.310 nan 0.000 0.426 411 D N 0.035 120.445 120.400 0.016 0.000 2.513 411 D HA 0.208 4.839 4.640 -0.014 0.000 0.222 411 D C -0.783 175.534 176.300 0.029 0.000 1.210 411 D CA -0.040 53.971 54.000 0.019 0.000 0.825 411 D CB 0.103 40.913 40.800 0.016 0.000 1.037 411 D HN 0.310 nan 8.370 nan 0.000 0.506 412 D N 1.601 122.022 120.400 0.035 0.000 2.540 412 D HA -0.010 4.621 4.640 -0.014 0.000 0.237 412 D C 1.359 177.697 176.300 0.063 0.000 1.181 412 D CA 0.336 54.367 54.000 0.052 0.000 1.119 412 D CB 0.225 41.062 40.800 0.062 0.000 1.119 412 D HN 0.105 nan 8.370 nan 0.000 0.498 413 E N 1.635 121.869 120.200 0.057 0.000 2.219 413 E HA -0.239 4.102 4.350 -0.014 0.000 0.198 413 E C 1.532 178.191 176.600 0.099 0.000 0.998 413 E CA 0.818 57.256 56.400 0.063 0.000 0.818 413 E CB 0.055 29.787 29.700 0.054 0.000 0.741 413 E HN 0.612 nan 8.360 nan 0.000 0.477 414 M N -0.122 119.544 119.600 0.111 0.000 2.200 414 M HA -0.029 4.442 4.480 -0.014 0.000 0.265 414 M C 2.401 178.796 176.300 0.159 0.000 1.066 414 M CA 1.047 56.437 55.300 0.150 0.000 1.127 414 M CB -0.756 31.914 32.600 0.117 0.000 1.379 414 M HN 0.115 nan 8.290 nan 0.000 0.420 415 A N 1.620 124.522 122.820 0.137 0.000 1.874 415 A HA -0.153 4.158 4.320 -0.014 0.000 0.214 415 A C 2.186 179.850 177.584 0.133 0.000 1.189 415 A CA 1.657 53.793 52.037 0.166 0.000 0.615 415 A CB -0.574 18.559 19.000 0.221 0.000 0.830 415 A HN 0.588 nan 8.150 nan 0.000 0.443 416 K N -0.144 120.320 120.400 0.106 0.000 2.152 416 K HA -0.080 4.231 4.320 -0.014 0.000 0.206 416 K C 1.736 178.365 176.600 0.048 0.000 1.048 416 K CA 1.813 58.139 56.287 0.064 0.000 0.933 416 K CB -0.425 32.103 32.500 0.046 0.000 0.721 416 K HN 0.495 nan 8.250 nan 0.000 0.447 417 L N -1.088 120.176 121.223 0.068 0.000 2.537 417 L HA 0.201 4.532 4.340 -0.014 0.000 0.224 417 L C 1.828 178.753 176.870 0.092 0.000 1.065 417 L CA 0.153 55.020 54.840 0.045 0.000 0.860 417 L CB 0.258 42.281 42.059 -0.060 0.000 1.086 417 L HN 0.111 nan 8.230 nan 0.000 0.482 418 H N -1.223 117.948 119.070 0.168 0.000 2.317 418 H HA 0.222 4.770 4.556 -0.014 0.000 0.291 418 H C 2.113 177.529 175.328 0.147 0.000 0.999 418 H CA 1.337 57.505 56.048 0.200 0.000 1.336 418 H CB 0.084 29.904 29.762 0.096 0.000 1.485 418 H HN 0.083 nan 8.280 nan 0.000 0.597 419 V N 2.637 122.652 119.914 0.168 0.000 2.660 419 V HA -0.264 3.847 4.120 -0.014 0.000 0.257 419 V C 2.053 177.967 176.094 -0.300 0.000 1.088 419 V CA 2.192 64.476 62.300 -0.026 0.000 1.106 419 V CB -0.782 31.040 31.823 -0.002 0.000 0.686 419 V HN 0.412 nan 8.190 nan 0.000 0.481 420 R N -1.641 118.643 120.500 -0.359 0.000 2.346 420 R HA 0.021 4.352 4.340 -0.014 0.000 0.225 420 R C 0.920 176.844 176.300 -0.625 0.000 0.987 420 R CA 0.913 56.597 56.100 -0.692 0.000 1.106 420 R CB -0.282 29.799 30.300 -0.366 0.000 1.090 420 R HN 0.472 nan 8.270 nan 0.000 0.502 421 Y N -0.982 119.232 120.300 -0.143 0.000 2.666 421 Y HA 0.379 4.920 4.550 -0.015 0.000 0.260 421 Y C 1.214 177.059 175.900 -0.092 0.000 1.089 421 Y CA -0.620 57.436 58.100 -0.073 0.000 1.246 421 Y CB 0.686 39.126 38.460 -0.034 0.000 1.353 421 Y HN 0.005 nan 8.280 nan 0.000 0.558 422 M N -1.316 118.292 119.600 0.014 0.000 2.393 422 M HA 0.205 4.676 4.480 -0.014 0.000 0.270 422 M C 0.149 176.403 176.300 -0.077 0.000 1.127 422 M CA 0.187 55.473 55.300 -0.024 0.000 1.104 422 M CB 0.848 33.446 32.600 -0.003 0.000 1.523 422 M HN -0.286 nan 8.290 nan 0.000 0.546 423 V N 2.189 122.005 119.914 -0.163 0.000 2.584 423 V HA 0.317 4.428 4.120 -0.014 0.000 0.303 423 V C 0.926 177.000 176.094 -0.033 0.000 1.035 423 V CA 1.050 63.283 62.300 -0.112 0.000 1.172 423 V CB -0.652 31.073 31.823 -0.163 0.000 0.896 423 V HN 0.721 nan 8.190 nan 0.000 0.486 424 G N 2.652 111.444 108.800 -0.013 0.000 2.104 424 G HA2 0.547 4.499 3.960 -0.014 0.000 0.055 424 G HA3 0.547 4.499 3.960 -0.014 0.000 0.055 424 G C 0.365 175.263 174.900 -0.004 0.000 0.815 424 G CA 0.428 45.525 45.100 -0.006 0.000 1.125 424 G HN 1.912 nan 8.290 nan 0.000 0.379 425 G N 0.137 108.938 108.800 0.002 0.000 2.520 425 G HA2 0.093 4.045 3.960 -0.014 0.000 0.248 425 G HA3 0.093 4.045 3.960 -0.014 0.000 0.248 425 G C -0.005 174.897 174.900 0.003 0.000 1.161 425 G CA 0.845 45.951 45.100 0.010 0.000 0.946 425 G HN 1.147 nan 8.290 nan 0.000 0.565 426 R N 0.841 121.339 120.500 -0.004 0.000 2.912 426 R HA 0.646 4.978 4.340 -0.014 0.000 0.262 426 R C -1.664 174.649 176.300 0.021 0.000 1.057 426 R CA -1.176 54.912 56.100 -0.020 0.000 0.981 426 R CB 1.934 32.206 30.300 -0.046 0.000 1.201 426 R HN 0.445 nan 8.270 nan 0.000 0.484 427 P HA 0.243 nan 4.420 nan 0.000 0.239 427 P C -0.107 177.258 177.300 0.108 0.000 1.215 427 P CA 0.373 63.563 63.100 0.150 0.000 0.654 427 P CB 0.334 32.157 31.700 0.204 0.000 1.146 428 S N -3.078 112.692 115.700 0.117 0.000 3.952 428 S HA 0.190 4.651 4.470 -0.014 0.000 0.211 428 S C 0.000 174.449 174.600 -0.252 0.000 1.098 428 S CA -0.030 58.161 58.200 -0.016 0.000 0.954 428 S CB -0.453 62.839 63.200 0.152 0.000 1.222 428 S HN 0.289 nan 8.310 nan 0.000 0.585 429 H N 1.854 120.971 119.070 0.078 0.000 2.616 429 H HA 0.562 5.109 4.556 -0.014 0.000 0.353 429 H C -2.584 172.751 175.328 0.012 0.000 1.170 429 H CA -1.644 54.426 56.048 0.037 0.000 1.212 429 H CB 0.169 29.955 29.762 0.040 0.000 1.653 429 H HN 0.147 nan 8.280 nan 0.000 0.537 430 P HA -0.091 nan 4.420 nan 0.000 0.271 430 P C -0.956 176.368 177.300 0.040 0.000 1.197 430 P CA 0.118 63.247 63.100 0.048 0.000 0.777 430 P CB 0.657 32.381 31.700 0.041 0.000 0.827 431 L N 1.463 122.701 121.223 0.026 0.000 2.431 431 L HA 0.271 4.602 4.340 -0.014 0.000 0.266 431 L C 0.042 176.937 176.870 0.042 0.000 0.978 431 L CA -0.092 54.756 54.840 0.013 0.000 0.822 431 L CB 2.078 44.138 42.059 0.000 0.000 1.310 431 L HN 0.258 nan 8.230 nan 0.000 0.409 432 Q N 3.293 123.111 119.800 0.030 0.000 3.150 432 Q HA 0.238 4.569 4.340 -0.014 0.000 0.297 432 Q C -0.657 175.392 176.000 0.080 0.000 1.382 432 Q CA -0.121 55.714 55.803 0.053 0.000 1.059 432 Q CB 0.335 29.099 28.738 0.043 0.000 1.559 432 Q HN 0.570 nan 8.270 nan 0.000 0.548 433 E N 0.571 120.829 120.200 0.097 0.000 2.259 433 E HA 0.619 4.960 4.350 -0.014 0.000 0.257 433 E C -0.394 176.258 176.600 0.086 0.000 0.998 433 E CA -1.078 55.392 56.400 0.117 0.000 0.866 433 E CB 1.638 31.412 29.700 0.124 0.000 1.220 433 E HN 0.088 nan 8.360 nan 0.000 0.415 434 R N 0.261 120.824 120.500 0.105 0.000 2.673 434 R HA 0.418 4.749 4.340 -0.014 0.000 0.281 434 R C -1.347 174.915 176.300 -0.063 0.000 0.991 434 R CA -1.176 54.951 56.100 0.045 0.000 0.896 434 R CB 1.594 32.053 30.300 0.265 0.000 1.201 434 R HN 0.360 nan 8.270 nan 0.000 0.457 435 L N 2.902 123.856 121.223 -0.449 0.000 2.295 435 L HA 0.503 4.835 4.340 -0.014 0.000 0.285 435 L C -1.283 175.183 176.870 -0.673 0.000 1.035 435 L CA -0.609 53.930 54.840 -0.503 0.000 0.806 435 L CB 0.691 42.355 42.059 -0.657 0.000 1.214 435 L HN 0.482 nan 8.230 nan 0.000 0.426 436 Y N 1.033 121.163 120.300 -0.283 0.000 2.534 436 Y HA 0.566 5.107 4.550 -0.015 0.000 0.345 436 Y C 0.032 175.782 175.900 -0.250 0.000 1.031 436 Y CA -0.882 57.023 58.100 -0.326 0.000 1.022 436 Y CB 2.179 40.383 38.460 -0.428 0.000 1.292 436 Y HN 0.433 nan 8.280 nan 0.000 0.459 437 S N 2.507 118.081 115.700 -0.210 0.000 2.451 437 S HA 0.756 5.217 4.470 -0.014 0.000 0.301 437 S C -1.412 173.003 174.600 -0.308 0.000 1.116 437 S CA -0.635 57.502 58.200 -0.105 0.000 1.093 437 S CB 0.271 63.447 63.200 -0.039 0.000 1.017 437 S HN 0.367 nan 8.310 nan 0.000 0.482 438 F N 1.068 121.006 119.950 -0.021 0.000 2.551 438 F HA 0.524 5.042 4.527 -0.015 0.000 0.316 438 F C 0.447 176.129 175.800 -0.197 0.000 1.089 438 F CA -0.869 57.110 58.000 -0.035 0.000 0.915 438 F CB 1.514 40.462 39.000 -0.086 0.000 1.186 438 F HN 0.405 nan 8.300 nan 0.000 0.456 439 E N 2.645 122.842 120.200 -0.005 0.000 2.248 439 E HA 0.635 4.976 4.350 -0.014 0.000 0.267 439 E C -1.688 174.784 176.600 -0.212 0.000 0.877 439 E CA -0.884 55.332 56.400 -0.307 0.000 0.759 439 E CB 3.053 32.570 29.700 -0.305 0.000 1.182 439 E HN 0.477 nan 8.360 nan 0.000 0.418 440 F N -0.898 118.903 119.950 -0.249 0.000 2.622 440 F HA 0.389 4.908 4.527 -0.014 0.000 0.318 440 F C -2.907 172.780 175.800 -0.188 0.000 1.135 440 F CA -2.944 54.922 58.000 -0.224 0.000 1.015 440 F CB 0.389 39.261 39.000 -0.214 0.000 1.275 440 F HN 0.104 nan 8.300 nan 0.000 0.457 441 P HA -0.080 nan 4.420 nan 0.000 0.259 441 P C -0.404 176.982 177.300 0.142 0.000 1.155 441 P CA 0.566 63.714 63.100 0.080 0.000 0.759 441 P CB 0.569 32.316 31.700 0.079 0.000 0.753 442 E N 2.277 122.509 120.200 0.053 0.000 2.313 442 E HA 0.450 4.792 4.350 -0.014 0.000 0.276 442 E C -0.217 176.474 176.600 0.151 0.000 1.031 442 E CA -0.027 56.405 56.400 0.054 0.000 0.857 442 E CB 0.610 30.125 29.700 -0.308 0.000 1.040 442 E HN 0.325 nan 8.360 nan 0.000 0.408 443 S N 2.504 118.330 115.700 0.210 0.000 2.790 443 S HA 0.568 5.030 4.470 -0.014 0.000 0.292 443 S C -2.681 172.039 174.600 0.201 0.000 1.197 443 S CA -1.235 57.087 58.200 0.203 0.000 0.851 443 S CB 1.041 64.329 63.200 0.148 0.000 1.217 443 S HN 0.447 nan 8.310 nan 0.000 0.526 444 P HA 0.389 nan 4.420 nan 0.000 0.251 444 P C -0.326 177.026 177.300 0.086 0.000 1.718 444 P CA 0.265 63.435 63.100 0.116 0.000 1.119 444 P CB 0.041 31.791 31.700 0.084 0.000 1.762 445 G N 2.350 111.207 108.800 0.095 0.000 2.580 445 G HA2 -0.035 3.917 3.960 -0.014 0.000 0.204 445 G HA3 -0.035 3.917 3.960 -0.014 0.000 0.204 445 G C 0.722 175.652 174.900 0.049 0.000 1.107 445 G CA -0.121 45.009 45.100 0.051 0.000 0.881 445 G HN 0.525 nan 8.290 nan 0.000 0.497 446 A N -0.375 122.503 122.820 0.098 0.000 1.984 446 A HA 0.475 4.786 4.320 -0.014 0.000 0.214 446 A C 2.300 179.816 177.584 -0.114 0.000 1.173 446 A CA 1.524 53.609 52.037 0.079 0.000 0.673 446 A CB -0.143 19.018 19.000 0.268 0.000 0.830 446 A HN 0.889 nan 8.150 nan 0.000 0.453 447 L N -0.763 120.412 121.223 -0.079 0.000 1.943 447 L HA -0.205 4.126 4.340 -0.014 0.000 0.215 447 L C 2.436 179.176 176.870 -0.218 0.000 1.074 447 L CA 1.934 56.646 54.840 -0.215 0.000 0.759 447 L CB -0.474 41.432 42.059 -0.254 0.000 0.888 447 L HN 0.387 nan 8.230 nan 0.000 0.433 448 L N 0.297 121.410 121.223 -0.184 0.000 2.054 448 L HA -0.383 3.949 4.340 -0.014 0.000 0.240 448 L C 2.769 179.526 176.870 -0.188 0.000 1.107 448 L CA 2.216 56.950 54.840 -0.177 0.000 0.833 448 L CB -0.874 41.118 42.059 -0.111 0.000 0.929 448 L HN 0.258 nan 8.230 nan 0.000 0.447 449 R N -2.029 118.395 120.500 -0.125 0.000 2.136 449 R HA -0.282 4.049 4.340 -0.014 0.000 0.242 449 R C 2.154 178.266 176.300 -0.313 0.000 1.131 449 R CA 2.106 58.137 56.100 -0.116 0.000 0.937 449 R CB -0.948 29.387 30.300 0.058 0.000 0.863 449 R HN 0.395 nan 8.270 nan 0.000 0.435 450 F N 1.564 121.158 119.950 -0.593 0.000 2.027 450 F HA -0.304 4.215 4.527 -0.014 0.000 0.297 450 F C 1.945 177.384 175.800 -0.601 0.000 1.129 450 F CA 1.678 59.130 58.000 -0.914 0.000 1.195 450 F CB -0.733 37.684 39.000 -0.972 0.000 0.960 450 F HN -0.104 nan 8.300 nan 0.000 0.485 451 L N 0.981 121.851 121.223 -0.587 0.000 1.997 451 L HA -0.320 4.011 4.340 -0.014 0.000 0.216 451 L C 2.447 179.056 176.870 -0.435 0.000 1.074 451 L CA 1.942 56.426 54.840 -0.594 0.000 0.763 451 L CB -1.866 39.956 42.059 -0.395 0.000 0.890 451 L HN 0.306 nan 8.230 nan 0.000 0.434 452 N N -0.746 117.767 118.700 -0.313 0.000 2.036 452 N HA -0.181 4.551 4.740 -0.014 0.000 0.195 452 N C 1.603 176.978 175.510 -0.225 0.000 1.037 452 N CA 2.172 55.095 53.050 -0.211 0.000 0.855 452 N CB -0.065 38.323 38.487 -0.164 0.000 1.033 452 N HN 0.423 nan 8.380 nan 0.000 0.423 453 T N 1.449 115.810 114.554 -0.321 0.000 2.915 453 T HA -0.059 4.282 4.350 -0.014 0.000 0.269 453 T C 1.972 176.501 174.700 -0.284 0.000 1.071 453 T CA 0.272 62.193 62.100 -0.297 0.000 1.132 453 T CB -0.062 68.515 68.868 -0.484 0.000 0.878 453 T HN 0.162 nan 8.240 nan 0.000 0.479 454 L N 0.563 121.516 121.223 -0.450 0.000 2.291 454 L HA 0.245 4.576 4.340 -0.014 0.000 0.214 454 L C 1.098 177.958 176.870 -0.017 0.000 1.120 454 L CA 0.913 55.505 54.840 -0.414 0.000 0.799 454 L CB -0.598 40.977 42.059 -0.807 0.000 0.925 454 L HN 0.473 nan 8.230 nan 0.000 0.446 455 G N -1.589 107.196 108.800 -0.025 0.000 2.712 455 G HA2 -0.275 3.676 3.960 -0.014 0.000 0.683 455 G HA3 -0.275 3.676 3.960 -0.014 0.000 0.683 455 G C 0.160 175.157 174.900 0.161 0.000 1.320 455 G CA -0.185 44.983 45.100 0.114 0.000 0.847 455 G HN 0.043 nan 8.290 nan 0.000 0.553 456 T N -0.560 114.055 114.554 0.103 0.000 3.040 456 T HA 0.278 4.620 4.350 -0.014 0.000 0.266 456 T C 0.973 175.701 174.700 0.047 0.000 1.005 456 T CA 1.367 63.512 62.100 0.076 0.000 0.906 456 T CB -0.143 68.735 68.868 0.017 0.000 1.082 456 T HN 1.445 nan 8.240 nan 0.000 0.531 457 Y N -0.247 119.838 120.300 -0.358 0.000 2.811 457 Y HA 0.660 5.201 4.550 -0.015 0.000 0.330 457 Y C -1.157 174.319 175.900 -0.705 0.000 1.081 457 Y CA -2.925 54.871 58.100 -0.507 0.000 1.408 457 Y CB -0.974 37.149 38.460 -0.562 0.000 1.235 457 Y HN 0.142 nan 8.280 nan 0.000 0.529 458 W N 0.755 121.890 121.300 -0.274 0.000 2.736 458 W HA 0.464 5.115 4.660 -0.014 0.000 0.335 458 W C 0.052 176.507 176.519 -0.107 0.000 1.059 458 W CA -0.961 56.141 57.345 -0.405 0.000 1.226 458 W CB 1.304 30.395 29.460 -0.614 0.000 1.416 458 W HN -0.014 nan 8.180 nan 0.000 0.505 459 N N 3.418 122.271 118.700 0.256 0.000 3.324 459 N HA 0.131 4.862 4.740 -0.014 0.000 0.302 459 N C -0.541 175.241 175.510 0.453 0.000 1.360 459 N CA -0.235 52.990 53.050 0.292 0.000 1.190 459 N CB 0.322 38.917 38.487 0.180 0.000 1.462 459 N HN 0.358 nan 8.380 nan 0.000 0.532 460 I N 1.606 122.525 120.570 0.583 0.000 2.752 460 I HA -0.151 4.011 4.170 -0.014 0.000 0.286 460 I C 1.179 177.671 176.117 0.625 0.000 1.180 460 I CA 0.640 62.350 61.300 0.684 0.000 1.404 460 I CB 0.581 38.917 38.000 0.560 0.000 1.389 460 I HN 0.243 nan 8.210 nan 0.000 0.549 461 S N 6.997 123.007 115.700 0.515 0.000 2.505 461 S HA 0.298 4.760 4.470 -0.014 0.000 0.216 461 S C 0.078 174.937 174.600 0.431 0.000 1.018 461 S CA -0.338 58.185 58.200 0.538 0.000 0.911 461 S CB 0.227 63.600 63.200 0.289 0.000 0.818 461 S HN 0.584 nan 8.310 nan 0.000 0.497 462 L N 0.081 121.536 121.223 0.388 0.000 2.472 462 L HA 0.735 5.066 4.340 -0.014 0.000 0.260 462 L C -2.261 174.841 176.870 0.387 0.000 0.963 462 L CA -0.997 53.974 54.840 0.218 0.000 0.829 462 L CB 2.231 44.372 42.059 0.136 0.000 1.348 462 L HN 0.164 nan 8.230 nan 0.000 0.408 463 F N 3.614 123.720 119.950 0.259 0.000 2.608 463 F HA 0.548 5.066 4.527 -0.015 0.000 0.309 463 F C -1.175 174.846 175.800 0.367 0.000 1.103 463 F CA -0.288 57.890 58.000 0.296 0.000 0.954 463 F CB 1.627 40.831 39.000 0.341 0.000 1.267 463 F HN 0.515 nan 8.300 nan 0.000 0.444 464 H N 4.675 123.658 119.070 -0.145 0.000 2.947 464 H HA 0.357 4.904 4.556 -0.015 0.000 0.354 464 H C -2.309 173.067 175.328 0.081 0.000 1.085 464 H CA -0.519 55.575 56.048 0.076 0.000 1.253 464 H CB 2.027 31.806 29.762 0.030 0.000 1.757 464 H HN 0.715 nan 8.280 nan 0.000 0.523 465 Y N 4.900 124.847 120.300 -0.590 0.000 2.313 465 Y HA 0.352 4.893 4.550 -0.014 0.000 0.320 465 Y C -1.681 174.063 175.900 -0.260 0.000 1.171 465 Y CA -0.599 57.302 58.100 -0.332 0.000 1.093 465 Y CB 1.031 39.557 38.460 0.110 0.000 1.224 465 Y HN 0.647 nan 8.280 nan 0.000 0.421 466 R N 3.785 123.894 120.500 -0.651 0.000 2.599 466 R HA 0.718 5.049 4.340 -0.014 0.000 0.295 466 R C -0.694 175.248 176.300 -0.598 0.000 0.963 466 R CA -0.308 55.523 56.100 -0.448 0.000 0.883 466 R CB 2.389 32.570 30.300 -0.198 0.000 1.171 466 R HN 0.789 nan 8.270 nan 0.000 0.450 467 S N 0.116 115.568 115.700 -0.412 0.000 3.697 467 S HA 0.140 4.601 4.470 -0.014 0.000 0.184 467 S C -0.671 173.878 174.600 -0.086 0.000 1.045 467 S CA -0.399 57.577 58.200 -0.373 0.000 1.330 467 S CB -0.115 62.770 63.200 -0.525 0.000 1.393 467 S HN 0.709 nan 8.310 nan 0.000 0.855 468 H N 0.287 119.322 119.070 -0.058 0.000 3.160 468 H HA 0.412 4.959 4.556 -0.014 0.000 0.257 468 H C 0.855 176.185 175.328 0.004 0.000 1.140 468 H CA 0.847 56.896 56.048 0.002 0.000 1.492 468 H CB -0.195 29.593 29.762 0.043 0.000 1.529 468 H HN 0.790 nan 8.280 nan 0.000 0.490 469 G N 2.821 111.778 108.800 0.262 0.000 2.227 469 G HA2 -0.238 3.713 3.960 -0.014 0.000 0.168 469 G HA3 -0.238 3.713 3.960 -0.014 0.000 0.168 469 G C 0.784 175.732 174.900 0.080 0.000 1.006 469 G CA 0.296 45.486 45.100 0.150 0.000 0.684 469 G HN 0.623 nan 8.290 nan 0.000 0.489 470 T N -1.297 113.290 114.554 0.054 0.000 3.048 470 T HA 0.334 4.675 4.350 -0.014 0.000 0.254 470 T C -0.099 174.613 174.700 0.021 0.000 0.942 470 T CA 0.632 62.752 62.100 0.033 0.000 0.931 470 T CB 1.158 70.043 68.868 0.029 0.000 1.220 470 T HN 0.293 nan 8.240 nan 0.000 0.503 471 D N -0.119 120.271 120.400 -0.016 0.000 2.859 471 D HA 0.285 4.916 4.640 -0.014 0.000 0.223 471 D C -0.984 175.296 176.300 -0.032 0.000 1.218 471 D CA -0.544 53.445 54.000 -0.018 0.000 0.850 471 D CB 2.367 43.141 40.800 -0.043 0.000 1.656 471 D HN -0.052 nan 8.370 nan 0.000 0.484 472 Y N 1.060 121.296 120.300 -0.107 0.000 2.481 472 Y HA 0.248 4.790 4.550 -0.014 0.000 0.258 472 Y C 1.106 176.917 175.900 -0.148 0.000 1.103 472 Y CA 0.105 58.125 58.100 -0.133 0.000 1.287 472 Y CB 0.813 39.219 38.460 -0.091 0.000 1.108 472 Y HN 0.489 nan 8.280 nan 0.000 0.529 473 G N 1.631 110.335 108.800 -0.160 0.000 2.358 473 G HA2 0.223 4.174 3.960 -0.014 0.000 0.273 473 G HA3 0.223 4.174 3.960 -0.014 0.000 0.273 473 G C 0.411 175.132 174.900 -0.299 0.000 1.215 473 G CA -0.500 44.470 45.100 -0.215 0.000 0.910 473 G HN 0.148 nan 8.290 nan 0.000 0.467 474 R N 1.747 121.983 120.500 -0.441 0.000 2.040 474 R HA 0.118 4.450 4.340 -0.014 0.000 0.219 474 R C 0.434 176.631 176.300 -0.172 0.000 1.216 474 R CA 0.321 56.154 56.100 -0.445 0.000 0.952 474 R CB -0.523 29.153 30.300 -1.040 0.000 0.833 474 R HN 0.386 nan 8.270 nan 0.000 0.456 475 V N 1.875 121.682 119.914 -0.180 0.000 2.667 475 V HA 0.364 4.476 4.120 -0.014 0.000 0.308 475 V C -0.508 175.594 176.094 0.013 0.000 1.048 475 V CA -0.755 61.482 62.300 -0.105 0.000 0.928 475 V CB 2.298 33.968 31.823 -0.255 0.000 1.004 475 V HN 0.175 nan 8.190 nan 0.000 0.444 476 L N 4.597 125.771 121.223 -0.080 0.000 2.316 476 L HA 0.822 5.153 4.340 -0.014 0.000 0.280 476 L C -0.248 176.540 176.870 -0.136 0.000 1.006 476 L CA -0.283 54.553 54.840 -0.007 0.000 0.836 476 L CB 1.214 43.288 42.059 0.025 0.000 1.221 476 L HN 0.783 nan 8.230 nan 0.000 0.418 477 A N 4.061 126.881 122.820 -0.001 0.000 2.401 477 A HA 0.902 5.214 4.320 -0.014 0.000 0.310 477 A C -0.918 176.507 177.584 -0.265 0.000 1.075 477 A CA -0.469 51.470 52.037 -0.163 0.000 0.746 477 A CB 1.829 20.695 19.000 -0.224 0.000 1.277 477 A HN 0.773 nan 8.150 nan 0.000 0.425 478 A N 1.404 124.063 122.820 -0.268 0.000 2.304 478 A HA 0.777 5.089 4.320 -0.014 0.000 0.314 478 A C -0.958 176.514 177.584 -0.186 0.000 1.187 478 A CA -0.324 51.576 52.037 -0.227 0.000 0.810 478 A CB 0.083 19.053 19.000 -0.051 0.000 1.183 478 A HN 0.607 nan 8.150 nan 0.000 0.487 479 F N 0.385 120.424 119.950 0.148 0.000 2.525 479 F HA 0.618 5.136 4.527 -0.014 0.000 0.346 479 F C 0.940 176.823 175.800 0.139 0.000 1.072 479 F CA -0.864 57.213 58.000 0.129 0.000 1.033 479 F CB 0.868 39.876 39.000 0.013 0.000 1.324 479 F HN 0.646 nan 8.300 nan 0.000 0.491 498 D N 2.132 122.719 120.400 0.311 0.000 2.217 498 D HA 0.761 5.392 4.640 -0.014 0.000 0.243 498 D C -1.105 175.262 176.300 0.111 0.000 1.054 498 D CA 0.012 54.115 54.000 0.173 0.000 0.838 498 D CB 0.964 41.817 40.800 0.089 0.000 1.162 498 D HN 0.665 nan 8.370 nan 0.000 0.472 499 C N 3.445 122.768 119.300 0.038 0.000 2.493 499 C HA 0.555 5.006 4.460 -0.014 0.000 0.326 499 C C -0.751 174.257 174.990 0.031 0.000 1.200 499 C CA -0.689 58.262 59.018 -0.112 0.000 1.739 499 C CB 1.127 28.785 27.740 -0.137 0.000 2.300 499 C HN 0.666 nan 8.230 nan 0.000 0.500 500 H N 1.396 120.369 119.070 -0.161 0.000 2.877 500 H HA 0.192 4.740 4.556 -0.014 0.000 0.347 500 H C -1.452 173.790 175.328 -0.144 0.000 1.042 500 H CA -0.337 55.647 56.048 -0.107 0.000 1.276 500 H CB 1.493 31.191 29.762 -0.107 0.000 1.681 500 H HN 0.707 nan 8.280 nan 0.000 0.521 501 D N 3.650 123.722 120.400 -0.547 0.000 2.339 501 D HA 0.005 4.637 4.640 -0.014 0.000 0.256 501 D C -0.064 175.738 176.300 -0.830 0.000 1.214 501 D CA 0.366 53.919 54.000 -0.744 0.000 0.877 501 D CB 0.869 41.373 40.800 -0.494 0.000 1.111 501 D HN 0.576 nan 8.370 nan 0.000 0.478 502 E N 2.915 122.677 120.200 -0.731 0.000 3.385 502 E HA 0.069 4.410 4.350 -0.014 0.000 0.206 502 E C 1.065 177.396 176.600 -0.449 0.000 0.997 502 E CA 0.000 56.106 56.400 -0.491 0.000 1.278 502 E CB 0.591 30.088 29.700 -0.337 0.000 1.165 502 E HN 0.576 nan 8.360 nan 0.000 0.452 503 T N -0.748 113.523 114.554 -0.470 0.000 2.564 503 T HA -0.083 4.258 4.350 -0.014 0.000 0.259 503 T C 1.367 175.930 174.700 -0.229 0.000 1.087 503 T CA 0.684 62.546 62.100 -0.396 0.000 1.184 503 T CB -0.052 68.615 68.868 -0.336 0.000 0.864 503 T HN 0.069 nan 8.240 nan 0.000 0.403 504 N N 2.507 121.132 118.700 -0.124 0.000 2.416 504 N HA 0.031 4.762 4.740 -0.014 0.000 0.215 504 N C 0.122 175.647 175.510 0.024 0.000 1.208 504 N CA -0.130 52.911 53.050 -0.016 0.000 0.834 504 N CB -0.417 38.054 38.487 -0.026 0.000 1.072 504 N HN 0.426 nan 8.380 nan 0.000 0.472 505 N N 2.435 121.140 118.700 0.008 0.000 2.359 505 N HA -0.046 4.685 4.740 -0.014 0.000 0.261 505 N C -1.550 174.064 175.510 0.174 0.000 1.267 505 N CA -0.909 52.179 53.050 0.063 0.000 0.864 505 N CB 1.325 39.822 38.487 0.017 0.000 1.063 505 N HN 0.041 nan 8.380 nan 0.000 0.474 506 P HA -0.219 nan 4.420 nan 0.000 0.216 506 P C 0.973 178.523 177.300 0.416 0.000 1.167 506 P CA 2.206 65.465 63.100 0.265 0.000 0.914 506 P CB -0.111 31.749 31.700 0.267 0.000 0.793 507 A N -0.762 122.276 122.820 0.364 0.000 1.865 507 A HA -0.241 4.071 4.320 -0.014 0.000 0.217 507 A C 2.203 180.079 177.584 0.486 0.000 1.191 507 A CA 1.986 54.299 52.037 0.461 0.000 0.623 507 A CB -1.931 17.246 19.000 0.295 0.000 0.826 507 A HN 0.169 nan 8.150 nan 0.000 0.444 508 F N 0.693 120.751 119.950 0.180 0.000 2.087 508 F HA -0.278 4.240 4.527 -0.015 0.000 0.299 508 F C 2.218 178.063 175.800 0.075 0.000 1.100 508 F CA 2.260 60.323 58.000 0.105 0.000 1.226 508 F CB -0.501 38.512 39.000 0.023 0.000 0.983 508 F HN 0.170 nan 8.300 nan 0.000 0.479 509 R N -0.431 120.023 120.500 -0.078 0.000 2.171 509 R HA -0.223 4.108 4.340 -0.014 0.000 0.226 509 R C 2.162 178.226 176.300 -0.393 0.000 1.113 509 R CA 2.675 58.570 56.100 -0.342 0.000 0.887 509 R CB -1.254 28.807 30.300 -0.398 0.000 0.830 509 R HN 0.315 nan 8.270 nan 0.000 0.432 510 F N -1.179 118.603 119.950 -0.280 0.000 2.323 510 F HA -0.194 4.325 4.527 -0.014 0.000 0.301 510 F C 1.246 176.644 175.800 -0.671 0.000 1.060 510 F CA 1.261 58.928 58.000 -0.555 0.000 1.398 510 F CB 0.039 38.522 39.000 -0.862 0.000 1.075 510 F HN 0.105 nan 8.300 nan 0.000 0.540 511 F N -3.411 116.532 119.950 -0.011 0.000 2.883 511 F HA 0.222 4.741 4.527 -0.014 0.000 0.351 511 F C 1.393 177.098 175.800 -0.158 0.000 0.970 511 F CA -0.024 57.946 58.000 -0.051 0.000 1.130 511 F CB 0.007 39.006 39.000 -0.002 0.000 1.015 511 F HN -0.291 nan 8.300 nan 0.000 0.585 512 L N -0.537 120.593 121.223 -0.155 0.000 2.519 512 L HA 0.520 4.852 4.340 -0.014 0.000 0.194 512 L C 1.518 178.033 176.870 -0.592 0.000 1.072 512 L CA 0.210 54.892 54.840 -0.262 0.000 0.845 512 L CB -0.631 41.392 42.059 -0.061 0.000 1.138 512 L HN -0.023 nan 8.230 nan 0.000 0.487 513 A N 0.237 122.232 122.820 -1.376 0.000 2.455 513 A HA 0.474 4.785 4.320 -0.014 0.000 0.244 513 A C 0.521 177.831 177.584 -0.458 0.000 1.099 513 A CA 0.934 52.322 52.037 -1.083 0.000 0.786 513 A CB -0.324 18.007 19.000 -1.114 0.000 1.051 513 A HN 0.421 nan 8.150 nan 0.000 0.508 514 G N 0.000 108.633 108.800 -0.279 0.000 5.446 514 G HA2 0.000 3.951 3.960 -0.014 0.000 0.244 514 G HA3 0.000 3.951 3.960 -0.014 0.000 0.244 514 G CA 0.000 44.994 45.100 -0.176 0.000 0.502 514 G HN 0.000 nan 8.290 nan 0.000 0.925