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 3fpx_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVGPVADLTI TDAAVSPDGF SRQAVVVNGV TPGPLVAGNI GDRFQLNVID DATA SEQUENCE NLTNHTMLKS TSIHWHGFFQ HGTNWADGPA FINQcPISPG HSFLYDFQVP DATA SEQUENCE DQAGTFWYHS HLSTQYcDGL RGPFVVYDPN DPHASRYDVD NDDTVITLAD DATA SEQUENCE WYHTAAKLGP RFPGGADATL INGKGRAPSD SVAELSVIKV TKGKRYRFRL DATA SEQUENCE VSLScNPNHT FSIDGHNLTI IEVDSVNSQP LEVDSIQIFA AQRYSFVLDA DATA SEQUENCE NQAVDNYWIR ANPNFGNVGF DGGINSAILR YDGAPAVEPT TNQTTSVKPL DATA SEQUENCE NEVDLHPLVS TPVPGSPSSG GVDKAINMAF NFNGSNFFIN GASFVPPTVP DATA SEQUENCE VLLQILSGAQ TAQDLLPSGS VYVLPSNASI EISFPATAAA PGAPHPFHLH DATA SEQUENCE GHTFAVVRSA GSTVYNYDNP IFRDVVSTGT PAAGDNVTIR FDTNNPGPWF DATA SEQUENCE LHCHIDFHLE GGFAVVMAED TPDVKAVNPV PQAWSDLcPT YDALDPNDQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.048 19.000 0.080 0.000 0.831 2 V N -0.364 119.548 119.914 -0.004 0.000 3.093 2 V HA 1.026 5.134 4.120 -0.019 0.000 0.320 2 V C 0.694 176.743 176.094 -0.075 0.000 1.093 2 V CA 0.227 62.507 62.300 -0.034 0.000 1.016 2 V CB 0.865 32.671 31.823 -0.028 0.000 1.096 2 V HN 3.020 nan 8.190 nan 0.000 0.452 3 G N 2.127 110.873 108.800 -0.090 0.000 2.655 3 G HA2 -0.030 3.918 3.960 -0.019 0.000 0.680 3 G HA3 -0.030 3.918 3.960 -0.019 0.000 0.680 3 G C -1.903 172.909 174.900 -0.147 0.000 1.302 3 G CA -0.135 44.891 45.100 -0.124 0.000 0.872 3 G HN 0.826 nan 8.290 nan 0.000 0.540 4 P HA 0.147 nan 4.420 nan 0.000 0.229 4 P C 0.640 177.750 177.300 -0.317 0.000 1.160 4 P CA 0.866 63.687 63.100 -0.466 0.000 0.777 4 P CB 0.202 31.221 31.700 -1.135 0.000 0.814 5 V N 0.628 120.397 119.914 -0.241 0.000 2.328 5 V HA 0.683 4.792 4.120 -0.019 0.000 0.278 5 V C 0.169 176.195 176.094 -0.113 0.000 1.021 5 V CA -0.492 61.704 62.300 -0.173 0.000 0.838 5 V CB 0.668 32.395 31.823 -0.160 0.000 0.999 5 V HN 0.202 nan 8.190 nan 0.000 0.447 6 A N 3.917 126.685 122.820 -0.086 0.000 2.608 6 A HA 0.687 4.996 4.320 -0.019 0.000 0.292 6 A C -1.541 176.036 177.584 -0.013 0.000 1.066 6 A CA -0.776 51.230 52.037 -0.051 0.000 0.676 6 A CB 1.445 20.407 19.000 -0.062 0.000 1.277 6 A HN 0.596 nan 8.150 nan 0.000 0.413 7 D N 1.016 121.423 120.400 0.011 0.000 2.256 7 D HA 0.511 5.140 4.640 -0.019 0.000 0.250 7 D C -0.765 175.572 176.300 0.062 0.000 1.093 7 D CA 0.354 54.383 54.000 0.047 0.000 0.882 7 D CB 1.474 42.303 40.800 0.048 0.000 1.185 7 D HN 0.389 nan 8.370 nan 0.000 0.437 8 L N 2.146 123.432 121.223 0.105 0.000 2.318 8 L HA 0.237 4.566 4.340 -0.019 0.000 0.277 8 L C 0.083 177.045 176.870 0.153 0.000 1.008 8 L CA -0.483 54.430 54.840 0.123 0.000 0.846 8 L CB 1.512 43.651 42.059 0.133 0.000 1.220 8 L HN 0.111 nan 8.230 nan 0.000 0.423 9 T N 4.284 118.918 114.554 0.133 0.000 2.743 9 T HA 0.448 4.787 4.350 -0.019 0.000 0.293 9 T C 0.127 174.916 174.700 0.149 0.000 0.945 9 T CA -0.313 61.867 62.100 0.134 0.000 1.030 9 T CB 0.834 69.766 68.868 0.105 0.000 0.912 9 T HN 0.143 nan 8.240 nan 0.000 0.483 10 I N 4.985 125.652 120.570 0.163 0.000 2.315 10 I HA 0.413 4.572 4.170 -0.019 0.000 0.291 10 I C 0.937 177.141 176.117 0.146 0.000 1.006 10 I CA -0.596 60.805 61.300 0.168 0.000 1.265 10 I CB 0.323 38.435 38.000 0.187 0.000 1.387 10 I HN 0.715 nan 8.210 nan 0.000 0.475 11 T N 1.640 116.277 114.554 0.139 0.000 2.865 11 T HA 0.505 4.843 4.350 -0.019 0.000 0.294 11 T C -0.667 174.109 174.700 0.127 0.000 1.119 11 T CA -0.979 61.195 62.100 0.123 0.000 1.007 11 T CB 2.455 71.386 68.868 0.105 0.000 1.225 11 T HN 0.367 nan 8.240 nan 0.000 0.515 12 D N 0.790 121.259 120.400 0.115 0.000 2.225 12 D HA 0.611 5.240 4.640 -0.019 0.000 0.248 12 D C -0.325 176.039 176.300 0.105 0.000 1.096 12 D CA -0.118 53.952 54.000 0.115 0.000 0.863 12 D CB 1.733 42.596 40.800 0.105 0.000 1.156 12 D HN 0.914 nan 8.370 nan 0.000 0.450 13 A N 0.890 123.779 122.820 0.115 0.000 2.556 13 A HA 0.693 5.001 4.320 -0.019 0.000 0.294 13 A C -0.846 176.803 177.584 0.107 0.000 1.091 13 A CA -0.788 51.308 52.037 0.099 0.000 0.704 13 A CB 1.538 20.592 19.000 0.091 0.000 1.300 13 A HN 0.523 nan 8.150 nan 0.000 0.406 14 A N 0.497 123.366 122.820 0.082 0.000 2.451 14 A HA 0.537 4.845 4.320 -0.019 0.000 0.266 14 A C 0.349 177.983 177.584 0.083 0.000 1.119 14 A CA 0.422 52.506 52.037 0.079 0.000 0.786 14 A CB -0.793 18.233 19.000 0.042 0.000 1.061 14 A HN 2.188 nan 8.150 nan 0.000 0.503 15 V N 0.464 120.448 119.914 0.118 0.000 3.074 15 V HA 0.951 5.060 4.120 -0.019 0.000 0.314 15 V C -0.035 176.119 176.094 0.099 0.000 1.117 15 V CA -0.063 62.289 62.300 0.086 0.000 1.014 15 V CB 2.071 33.938 31.823 0.074 0.000 1.057 15 V HN 1.399 nan 8.190 nan 0.000 0.438 16 S N 0.094 115.817 115.700 0.038 0.000 2.605 16 S HA 0.467 4.925 4.470 -0.019 0.000 0.142 16 S C -1.836 172.759 174.600 -0.007 0.000 1.452 16 S CA -0.368 57.867 58.200 0.059 0.000 1.240 16 S CB 0.907 64.128 63.200 0.035 0.000 1.538 16 S HN 0.764 nan 8.310 nan 0.000 0.394 17 P HA -0.006 nan 4.420 nan 0.000 0.221 17 P C 0.342 177.596 177.300 -0.077 0.000 1.150 17 P CA 1.314 64.292 63.100 -0.203 0.000 0.800 17 P CB -0.096 31.278 31.700 -0.544 0.000 0.787 18 D N -2.190 118.232 120.400 0.037 0.000 2.571 18 D HA 0.212 4.841 4.640 -0.019 0.000 0.239 18 D C 1.256 177.649 176.300 0.155 0.000 1.267 18 D CA -0.134 53.938 54.000 0.119 0.000 0.823 18 D CB -0.394 40.539 40.800 0.221 0.000 1.056 18 D HN 0.195 nan 8.370 nan 0.000 0.494 19 G N 0.306 109.175 108.800 0.116 0.000 2.212 19 G HA2 -0.307 3.642 3.960 -0.019 0.000 0.266 19 G HA3 -0.307 3.642 3.960 -0.019 0.000 0.266 19 G C -0.080 174.901 174.900 0.135 0.000 0.978 19 G CA 0.264 45.427 45.100 0.106 0.000 0.632 19 G HN 0.462 nan 8.290 nan 0.000 0.537 20 F N 2.384 122.329 119.950 -0.007 0.000 2.410 20 F HA 0.709 5.225 4.527 -0.019 0.000 0.349 20 F C 0.511 176.287 175.800 -0.040 0.000 1.117 20 F CA -0.302 57.633 58.000 -0.107 0.000 1.104 20 F CB 1.718 40.450 39.000 -0.446 0.000 1.122 20 F HN 0.077 nan 8.300 nan 0.000 0.483 21 S N 6.444 121.869 115.700 -0.458 0.000 2.513 21 S HA 0.678 5.137 4.470 -0.019 0.000 0.276 21 S C -0.624 173.820 174.600 -0.261 0.000 1.254 21 S CA -0.598 57.461 58.200 -0.236 0.000 1.053 21 S CB 0.254 63.344 63.200 -0.184 0.000 0.958 21 S HN 0.851 nan 8.310 nan 0.000 0.491 22 R N 2.838 123.380 120.500 0.069 0.000 2.680 22 R HA 0.459 4.788 4.340 -0.019 0.000 0.269 22 R C -1.457 174.953 176.300 0.183 0.000 1.026 22 R CA -1.138 55.052 56.100 0.149 0.000 0.889 22 R CB 0.512 31.002 30.300 0.315 0.000 1.241 22 R HN 0.353 nan 8.270 nan 0.000 0.463 23 Q N 0.684 120.569 119.800 0.143 0.000 2.313 23 Q HA 0.482 4.811 4.340 -0.019 0.000 0.266 23 Q C -0.526 175.589 176.000 0.192 0.000 0.989 23 Q CA 0.245 56.134 55.803 0.143 0.000 0.890 23 Q CB 1.589 30.388 28.738 0.103 0.000 1.200 23 Q HN 0.723 nan 8.270 nan 0.000 0.396 24 A N 2.051 125.005 122.820 0.225 0.000 2.532 24 A HA 0.662 4.970 4.320 -0.019 0.000 0.290 24 A C -0.971 176.744 177.584 0.218 0.000 1.143 24 A CA -0.679 51.526 52.037 0.279 0.000 0.728 24 A CB 1.458 20.744 19.000 0.476 0.000 1.317 24 A HN 0.390 nan 8.150 nan 0.000 0.414 25 V N 1.559 121.608 119.914 0.226 0.000 2.406 25 V HA 0.480 4.589 4.120 -0.019 0.000 0.272 25 V C 0.204 176.424 176.094 0.211 0.000 1.043 25 V CA -0.057 62.361 62.300 0.196 0.000 0.915 25 V CB 0.605 32.539 31.823 0.185 0.000 0.988 25 V HN 1.042 nan 8.190 nan 0.000 0.466 26 V N 3.849 123.872 119.914 0.181 0.000 3.046 26 V HA 0.833 4.941 4.120 -0.019 0.000 0.316 26 V C -0.567 175.632 176.094 0.174 0.000 1.104 26 V CA -0.794 61.608 62.300 0.170 0.000 1.006 26 V CB 2.258 34.163 31.823 0.137 0.000 1.058 26 V HN 0.401 nan 8.190 nan 0.000 0.440 27 V N 2.658 122.681 119.914 0.182 0.000 2.444 27 V HA 0.506 4.615 4.120 -0.019 0.000 0.294 27 V C 0.078 176.269 176.094 0.162 0.000 1.022 27 V CA -0.613 61.808 62.300 0.202 0.000 0.850 27 V CB 0.924 32.923 31.823 0.294 0.000 0.992 27 V HN 1.028 nan 8.190 nan 0.000 0.426 28 N N 4.079 122.861 118.700 0.136 0.000 2.707 28 N HA -0.229 4.499 4.740 -0.019 0.000 0.253 28 N C 1.233 176.798 175.510 0.092 0.000 0.998 28 N CA 1.712 54.825 53.050 0.105 0.000 0.751 28 N CB -1.024 37.521 38.487 0.096 0.000 0.920 28 N HN 1.512 nan 8.380 nan 0.000 0.539 29 G N -3.437 105.420 108.800 0.094 0.000 2.225 29 G HA2 -0.260 3.689 3.960 -0.019 0.000 0.254 29 G HA3 -0.260 3.689 3.960 -0.019 0.000 0.254 29 G C 0.090 175.036 174.900 0.077 0.000 0.988 29 G CA 0.901 46.049 45.100 0.080 0.000 0.625 29 G HN 1.375 nan 8.290 nan 0.000 0.527 30 V N -2.923 117.043 119.914 0.087 0.000 3.040 30 V HA 0.971 5.080 4.120 -0.019 0.000 0.312 30 V C -0.318 175.824 176.094 0.080 0.000 1.115 30 V CA 0.053 62.394 62.300 0.067 0.000 0.998 30 V CB 2.098 33.954 31.823 0.055 0.000 1.042 30 V HN 0.984 nan 8.190 nan 0.000 0.433 31 T N 2.642 117.216 114.554 0.034 0.000 2.952 31 T HA 0.678 5.016 4.350 -0.019 0.000 0.305 31 T C -2.859 171.797 174.700 -0.073 0.000 1.064 31 T CA -1.052 61.062 62.100 0.024 0.000 1.008 31 T CB 1.717 70.629 68.868 0.073 0.000 1.078 31 T HN 0.872 nan 8.240 nan 0.000 0.459 32 P HA 0.295 nan 4.420 nan 0.000 0.267 32 P C 0.370 177.701 177.300 0.051 0.000 1.201 32 P CA -0.112 62.991 63.100 0.006 0.000 0.775 32 P CB 0.260 31.943 31.700 -0.029 0.000 0.854 33 G N 2.024 110.880 108.800 0.094 0.000 2.651 33 G HA2 0.356 4.304 3.960 -0.019 0.000 0.260 33 G HA3 0.356 4.304 3.960 -0.019 0.000 0.260 33 G C -2.392 172.644 174.900 0.226 0.000 1.216 33 G CA -0.940 44.284 45.100 0.206 0.000 0.913 33 G HN 0.371 nan 8.290 nan 0.000 0.535 34 P HA 0.118 nan 4.420 nan 0.000 0.272 34 P C -0.175 177.285 177.300 0.266 0.000 1.223 34 P CA -0.618 62.602 63.100 0.201 0.000 0.784 34 P CB 0.917 32.704 31.700 0.146 0.000 0.923 35 L N 3.124 124.453 121.223 0.177 0.000 2.534 35 L HA 0.078 4.406 4.340 -0.019 0.000 0.271 35 L C -0.534 176.390 176.870 0.091 0.000 1.178 35 L CA 0.218 55.162 54.840 0.173 0.000 0.907 35 L CB -0.050 42.086 42.059 0.127 0.000 1.164 35 L HN 0.048 nan 8.230 nan 0.000 0.482 36 V N 5.924 125.847 119.914 0.014 0.000 2.481 36 V HA 0.842 4.951 4.120 -0.019 0.000 0.286 36 V C 0.385 176.272 176.094 -0.345 0.000 1.042 36 V CA 0.110 62.218 62.300 -0.320 0.000 0.928 36 V CB 0.873 32.211 31.823 -0.807 0.000 0.986 36 V HN 1.066 nan 8.190 nan 0.000 0.462 37 A N 3.379 126.102 122.820 -0.162 0.000 2.556 37 A HA 1.029 5.338 4.320 -0.019 0.000 0.294 37 A C -0.161 177.540 177.584 0.194 0.000 1.091 37 A CA 0.009 52.089 52.037 0.072 0.000 0.704 37 A CB 2.181 21.321 19.000 0.232 0.000 1.300 37 A HN 1.244 nan 8.150 nan 0.000 0.406 38 G N 0.112 109.114 108.800 0.337 0.000 2.619 38 G HA2 0.566 4.515 3.960 -0.019 0.000 0.305 38 G HA3 0.566 4.515 3.960 -0.019 0.000 0.305 38 G C -1.841 173.229 174.900 0.283 0.000 1.330 38 G CA -0.695 44.533 45.100 0.213 0.000 0.789 38 G HN 0.686 nan 8.290 nan 0.000 0.487 39 N N -0.389 118.398 118.700 0.146 0.000 2.335 39 N HA 0.355 5.084 4.740 -0.019 0.000 0.304 39 N C -0.305 175.290 175.510 0.141 0.000 1.135 39 N CA -0.589 52.564 53.050 0.172 0.000 0.817 39 N CB 2.786 41.334 38.487 0.101 0.000 1.294 39 N HN 0.619 nan 8.380 nan 0.000 0.497 40 I N 0.600 121.264 120.570 0.157 0.000 2.919 40 I HA -0.082 4.077 4.170 -0.019 0.000 0.303 40 I C 1.353 177.511 176.117 0.068 0.000 1.221 40 I CA 1.600 62.974 61.300 0.124 0.000 1.444 40 I CB -0.085 37.988 38.000 0.122 0.000 1.331 40 I HN 0.911 nan 8.210 nan 0.000 0.572 41 G N 4.628 113.461 108.800 0.055 0.000 2.258 41 G HA2 -0.245 3.704 3.960 -0.019 0.000 0.233 41 G HA3 -0.245 3.704 3.960 -0.019 0.000 0.233 41 G C 0.098 174.977 174.900 -0.036 0.000 1.006 41 G CA 0.110 45.219 45.100 0.014 0.000 0.620 41 G HN 0.665 nan 8.290 nan 0.000 0.511 42 D N 0.619 120.969 120.400 -0.082 0.000 2.423 42 D HA 0.363 4.991 4.640 -0.019 0.000 0.238 42 D C 0.880 177.018 176.300 -0.271 0.000 1.142 42 D CA 0.055 53.895 54.000 -0.267 0.000 0.884 42 D CB 0.578 41.028 40.800 -0.584 0.000 1.199 42 D HN 0.468 nan 8.370 nan 0.000 0.438 43 R N 1.919 122.216 120.500 -0.338 0.000 2.221 43 R HA 0.245 4.574 4.340 -0.019 0.000 0.327 43 R C -0.846 175.100 176.300 -0.590 0.000 1.033 43 R CA -0.420 55.479 56.100 -0.334 0.000 0.887 43 R CB 0.177 30.349 30.300 -0.214 0.000 1.057 43 R HN 0.173 nan 8.270 nan 0.000 0.455 44 F N 2.445 122.001 119.950 -0.656 0.000 2.404 44 F HA 0.304 4.820 4.527 -0.019 0.000 0.339 44 F C 0.312 175.711 175.800 -0.667 0.000 1.105 44 F CA -0.299 57.232 58.000 -0.781 0.000 1.087 44 F CB 1.893 40.116 39.000 -1.294 0.000 1.143 44 F HN 0.342 nan 8.300 nan 0.000 0.491 45 Q N 4.439 124.066 119.800 -0.289 0.000 2.695 45 Q HA 0.413 4.742 4.340 -0.019 0.000 0.246 45 Q C -1.404 174.517 176.000 -0.132 0.000 0.961 45 Q CA -0.283 55.413 55.803 -0.178 0.000 0.708 45 Q CB 1.873 30.529 28.738 -0.137 0.000 1.282 45 Q HN 0.594 nan 8.270 nan 0.000 0.482 46 L N 2.451 123.613 121.223 -0.101 0.000 2.295 46 L HA 0.386 4.714 4.340 -0.019 0.000 0.281 46 L C -0.217 176.741 176.870 0.146 0.000 1.018 46 L CA -0.751 54.067 54.840 -0.037 0.000 0.841 46 L CB 0.908 42.833 42.059 -0.223 0.000 1.218 46 L HN 0.387 nan 8.230 nan 0.000 0.424 47 N N 2.957 121.722 118.700 0.109 0.000 2.439 47 N HA 0.190 4.919 4.740 -0.019 0.000 0.243 47 N C -0.858 174.784 175.510 0.220 0.000 1.088 47 N CA -0.218 52.917 53.050 0.142 0.000 0.940 47 N CB 0.997 39.530 38.487 0.076 0.000 1.180 47 N HN 0.210 nan 8.380 nan 0.000 0.505 48 V N 5.599 125.721 119.914 0.347 0.000 2.385 48 V HA 0.292 4.401 4.120 -0.019 0.000 0.269 48 V C 0.489 176.764 176.094 0.303 0.000 1.043 48 V CA -0.453 62.074 62.300 0.378 0.000 0.906 48 V CB 0.307 32.476 31.823 0.578 0.000 0.995 48 V HN 0.541 nan 8.190 nan 0.000 0.467 49 I N 4.395 125.103 120.570 0.230 0.000 2.330 49 I HA 0.277 4.436 4.170 -0.019 0.000 0.286 49 I C -0.068 176.162 176.117 0.187 0.000 1.025 49 I CA -0.319 61.096 61.300 0.191 0.000 1.197 49 I CB 1.310 39.394 38.000 0.141 0.000 1.358 49 I HN 0.494 nan 8.210 nan 0.000 0.467 50 D N 6.301 126.821 120.400 0.201 0.000 2.393 50 D HA 0.111 4.740 4.640 -0.019 0.000 0.232 50 D C -0.064 176.328 176.300 0.154 0.000 1.192 50 D CA 0.068 54.181 54.000 0.188 0.000 0.882 50 D CB 0.514 41.438 40.800 0.208 0.000 1.038 50 D HN 0.306 nan 8.370 nan 0.000 0.499 51 N N 3.933 122.714 118.700 0.136 0.000 2.467 51 N HA 0.175 4.904 4.740 -0.019 0.000 0.278 51 N C -0.425 175.151 175.510 0.111 0.000 1.306 51 N CA -0.273 52.843 53.050 0.111 0.000 0.905 51 N CB 0.292 38.836 38.487 0.095 0.000 1.236 51 N HN 0.435 nan 8.380 nan 0.000 0.509 52 L N 0.269 121.567 121.223 0.126 0.000 2.397 52 L HA 0.256 4.585 4.340 -0.019 0.000 0.271 52 L C 1.448 178.386 176.870 0.114 0.000 1.148 52 L CA 0.153 55.067 54.840 0.124 0.000 0.825 52 L CB 0.909 43.050 42.059 0.138 0.000 1.117 52 L HN 0.171 nan 8.230 nan 0.000 0.456 53 T N -3.114 111.504 114.554 0.105 0.000 3.058 53 T HA 0.099 4.438 4.350 -0.019 0.000 0.278 53 T C 0.355 175.117 174.700 0.104 0.000 0.974 53 T CA -0.400 61.758 62.100 0.096 0.000 0.893 53 T CB -0.036 68.880 68.868 0.079 0.000 1.138 53 T HN 0.419 nan 8.240 nan 0.000 0.529 54 N N 1.310 120.077 118.700 0.111 0.000 2.469 54 N HA 0.183 4.911 4.740 -0.019 0.000 0.253 54 N C 0.312 175.897 175.510 0.125 0.000 0.970 54 N CA -0.179 52.936 53.050 0.108 0.000 0.940 54 N CB 1.391 39.931 38.487 0.088 0.000 1.128 54 N HN 0.258 nan 8.380 nan 0.000 0.503 55 H N 2.761 121.867 119.070 0.059 0.000 2.457 55 H HA 0.011 4.556 4.556 -0.020 0.000 0.294 55 H C 0.980 176.342 175.328 0.057 0.000 1.064 55 H CA 2.152 58.235 56.048 0.058 0.000 1.330 55 H CB 0.388 30.176 29.762 0.045 0.000 1.395 55 H HN 0.504 nan 8.280 nan 0.000 0.541 56 T N 0.097 114.596 114.554 -0.092 0.000 2.833 56 T HA -0.114 4.225 4.350 -0.019 0.000 0.269 56 T C 1.581 176.214 174.700 -0.112 0.000 1.054 56 T CA 1.569 63.594 62.100 -0.125 0.000 1.135 56 T CB -0.083 68.772 68.868 -0.021 0.000 0.869 56 T HN 0.409 nan 8.240 nan 0.000 0.466 57 M N 0.622 120.192 119.600 -0.050 0.000 2.383 57 M HA 0.355 4.824 4.480 -0.019 0.000 0.247 57 M C -0.678 175.626 176.300 0.007 0.000 1.117 57 M CA 0.028 55.323 55.300 -0.008 0.000 0.995 57 M CB 0.222 32.847 32.600 0.042 0.000 1.480 57 M HN 0.094 nan 8.290 nan 0.000 0.485 58 L N 0.419 121.618 121.223 -0.040 0.000 1.827 58 L HA -0.225 4.104 4.340 -0.019 0.000 0.479 58 L C 0.432 177.374 176.870 0.120 0.000 1.002 58 L CA -0.026 54.828 54.840 0.025 0.000 1.221 58 L CB -0.461 41.638 42.059 0.066 0.000 1.417 58 L HN 0.325 nan 8.230 nan 0.000 0.749 59 K N 0.560 121.073 120.400 0.188 0.000 2.361 59 K HA 0.047 4.355 4.320 -0.019 0.000 0.196 59 K C 1.054 177.767 176.600 0.189 0.000 1.039 59 K CA 0.888 57.284 56.287 0.182 0.000 1.001 59 K CB 0.289 32.901 32.500 0.187 0.000 0.795 59 K HN 0.694 nan 8.250 nan 0.000 0.495 60 S N -0.258 115.575 115.700 0.221 0.000 2.652 60 S HA 0.368 4.827 4.470 -0.019 0.000 0.270 60 S C 0.067 174.772 174.600 0.175 0.000 1.243 60 S CA -0.499 57.842 58.200 0.234 0.000 0.999 60 S CB 1.956 65.390 63.200 0.390 0.000 0.973 60 S HN 0.011 nan 8.310 nan 0.000 0.544 61 T N -0.303 114.333 114.554 0.138 0.000 2.786 61 T HA 0.602 4.940 4.350 -0.019 0.000 0.316 61 T C -1.745 173.013 174.700 0.097 0.000 1.503 61 T CA -0.481 61.694 62.100 0.124 0.000 1.019 61 T CB 1.525 70.490 68.868 0.162 0.000 1.415 61 T HN 0.982 nan 8.240 nan 0.000 0.496 62 S N 1.698 117.461 115.700 0.105 0.000 2.543 62 S HA 0.690 5.148 4.470 -0.019 0.000 0.273 62 S C -1.611 173.039 174.600 0.083 0.000 1.152 62 S CA -0.691 57.587 58.200 0.130 0.000 0.910 62 S CB 0.623 63.830 63.200 0.013 0.000 1.105 62 S HN 0.620 nan 8.310 nan 0.000 0.465 63 I N 4.158 124.729 120.570 0.002 0.000 2.404 63 I HA 0.381 4.539 4.170 -0.019 0.000 0.293 63 I C -0.340 175.273 176.117 -0.841 0.000 0.992 63 I CA -0.778 60.230 61.300 -0.487 0.000 1.149 63 I CB 1.639 39.189 38.000 -0.750 0.000 1.315 63 I HN 0.713 nan 8.210 nan 0.000 0.446 64 H N 5.457 123.995 119.070 -0.888 0.000 2.463 64 H HA 0.388 4.933 4.556 -0.018 0.000 0.332 64 H C -1.651 172.995 175.328 -1.137 0.000 1.127 64 H CA -0.724 54.805 56.048 -0.864 0.000 1.238 64 H CB 0.967 30.496 29.762 -0.388 0.000 1.478 64 H HN 0.401 nan 8.280 nan 0.000 0.499 65 W N 5.119 125.932 121.300 -0.811 0.000 2.309 65 W HA 0.203 4.852 4.660 -0.018 0.000 0.332 65 W C -0.270 175.650 176.519 -0.997 0.000 0.962 65 W CA -0.931 56.019 57.345 -0.657 0.000 1.497 65 W CB -0.067 29.088 29.460 -0.507 0.000 1.308 65 W HN 0.671 nan 8.180 nan 0.000 0.384 66 H N 1.792 120.261 119.070 -1.002 0.000 2.878 66 H HA 0.431 4.976 4.556 -0.019 0.000 0.290 66 H C 1.309 176.284 175.328 -0.588 0.000 1.065 66 H CA 1.308 56.802 56.048 -0.924 0.000 1.477 66 H CB 0.542 29.745 29.762 -0.932 0.000 1.484 66 H HN 0.772 nan 8.280 nan 0.000 0.504 67 G N 3.828 112.362 108.800 -0.444 0.000 2.201 67 G HA2 -0.248 3.701 3.960 -0.019 0.000 0.212 67 G HA3 -0.248 3.701 3.960 -0.019 0.000 0.212 67 G C -0.379 174.234 174.900 -0.480 0.000 0.994 67 G CA -0.193 44.758 45.100 -0.247 0.000 0.644 67 G HN 0.478 nan 8.290 nan 0.000 0.508 68 F N 0.844 120.553 119.950 -0.402 0.000 2.396 68 F HA 0.694 5.210 4.527 -0.019 0.000 0.343 68 F C 1.373 176.948 175.800 -0.374 0.000 1.104 68 F CA -1.230 56.424 58.000 -0.577 0.000 1.161 68 F CB 0.574 39.132 39.000 -0.736 0.000 1.146 68 F HN -0.099 nan 8.300 nan 0.000 0.522 69 F N -0.090 119.815 119.950 -0.075 0.000 2.234 69 F HA -0.118 4.397 4.527 -0.019 0.000 0.299 69 F C 1.409 177.085 175.800 -0.207 0.000 1.087 69 F CA 0.608 58.464 58.000 -0.239 0.000 1.340 69 F CB -0.751 38.166 39.000 -0.138 0.000 1.031 69 F HN 0.384 nan 8.300 nan 0.000 0.500 70 Q N 0.205 120.068 119.800 0.104 0.000 2.468 70 Q HA -0.283 4.045 4.340 -0.019 0.000 0.289 70 Q C -0.050 176.089 176.000 0.231 0.000 1.299 70 Q CA 0.598 56.453 55.803 0.085 0.000 0.838 70 Q CB -2.662 26.133 28.738 0.094 0.000 1.195 70 Q HN 0.547 nan 8.270 nan 0.000 0.456 71 H N 0.238 119.401 119.070 0.154 0.000 3.026 71 H HA 0.229 4.774 4.556 -0.019 0.000 0.289 71 H C 1.557 176.964 175.328 0.131 0.000 1.022 71 H CA 2.209 58.352 56.048 0.158 0.000 1.477 71 H CB 0.219 30.047 29.762 0.111 0.000 1.510 71 H HN 0.584 nan 8.280 nan 0.000 0.535 72 G N 3.984 112.803 108.800 0.031 0.000 2.179 72 G HA2 -0.305 3.644 3.960 -0.019 0.000 0.260 72 G HA3 -0.305 3.644 3.960 -0.019 0.000 0.260 72 G C 0.644 175.599 174.900 0.092 0.000 0.977 72 G CA 0.706 45.863 45.100 0.095 0.000 0.641 72 G HN 0.824 nan 8.290 nan 0.000 0.533 73 T N -2.076 112.473 114.554 -0.008 0.000 3.483 73 T HA 0.396 4.734 4.350 -0.019 0.000 0.258 73 T C 1.059 175.460 174.700 -0.498 0.000 1.013 73 T CA 0.540 62.435 62.100 -0.342 0.000 1.078 73 T CB 0.378 69.016 68.868 -0.383 0.000 1.111 73 T HN 0.233 nan 8.240 nan 0.000 0.538 74 N N 1.901 120.452 118.700 -0.248 0.000 2.272 74 N HA -0.126 4.603 4.740 -0.019 0.000 0.185 74 N C 1.738 177.090 175.510 -0.264 0.000 1.014 74 N CA 1.673 54.547 53.050 -0.293 0.000 0.870 74 N CB -0.137 38.058 38.487 -0.487 0.000 0.975 74 N HN 0.877 nan 8.380 nan 0.000 0.433 75 W N 0.359 121.527 121.300 -0.220 0.000 2.424 75 W HA 0.014 4.663 4.660 -0.019 0.000 0.264 75 W C 1.128 177.731 176.519 0.140 0.000 1.229 75 W CA 0.655 57.834 57.345 -0.277 0.000 1.208 75 W CB -0.668 28.262 29.460 -0.883 0.000 1.127 75 W HN 0.060 nan 8.180 nan 0.000 0.588 76 A N 0.527 123.080 122.820 -0.444 0.000 2.308 76 A HA 0.018 4.326 4.320 -0.019 0.000 0.217 76 A C 1.467 179.236 177.584 0.307 0.000 1.216 76 A CA 0.848 52.840 52.037 -0.075 0.000 0.864 76 A CB -0.613 17.973 19.000 -0.690 0.000 0.902 76 A HN 0.151 nan 8.150 nan 0.000 0.499 77 D N -0.710 119.795 120.400 0.174 0.000 2.178 77 D HA 0.115 4.744 4.640 -0.019 0.000 0.202 77 D C 1.631 178.101 176.300 0.284 0.000 0.974 77 D CA 2.153 56.309 54.000 0.261 0.000 0.841 77 D CB 0.087 41.053 40.800 0.276 0.000 0.953 77 D HN 0.511 nan 8.370 nan 0.000 0.478 78 G N -0.962 107.972 108.800 0.224 0.000 2.397 78 G HA2 -0.221 3.728 3.960 -0.019 0.000 0.211 78 G HA3 -0.221 3.728 3.960 -0.019 0.000 0.211 78 G C -1.917 172.927 174.900 -0.093 0.000 1.077 78 G CA -0.199 44.970 45.100 0.115 0.000 0.649 78 G HN 0.308 nan 8.290 nan 0.000 0.511 79 P HA 0.420 nan 4.420 nan 0.000 0.261 79 P C 0.283 177.355 177.300 -0.379 0.000 1.183 79 P CA 0.973 63.715 63.100 -0.597 0.000 0.761 79 P CB 0.786 31.871 31.700 -1.024 0.000 0.785 80 A N 4.464 127.123 122.820 -0.269 0.000 2.488 80 A HA 0.307 4.616 4.320 -0.019 0.000 0.249 80 A C 0.375 177.696 177.584 -0.440 0.000 1.083 80 A CA -0.042 51.681 52.037 -0.522 0.000 0.768 80 A CB -1.139 17.584 19.000 -0.462 0.000 1.017 80 A HN 0.623 nan 8.150 nan 0.000 0.496 81 F N -0.020 119.825 119.950 -0.176 0.000 2.871 81 F HA -0.271 4.246 4.527 -0.017 0.000 0.326 81 F C 0.950 176.662 175.800 -0.145 0.000 0.675 81 F CA 0.875 58.796 58.000 -0.132 0.000 1.188 81 F CB -1.641 37.319 39.000 -0.067 0.000 1.567 81 F HN 0.481 nan 8.300 nan 0.000 0.325 82 I N -0.917 119.527 120.570 -0.211 0.000 2.899 82 I HA 0.073 4.232 4.170 -0.019 0.000 0.257 82 I C 1.598 177.612 176.117 -0.172 0.000 1.115 82 I CA 1.405 62.540 61.300 -0.275 0.000 1.451 82 I CB -1.008 36.582 38.000 -0.684 0.000 1.251 82 I HN 0.130 nan 8.210 nan 0.000 0.456 83 N N -0.001 118.599 118.700 -0.166 0.000 2.227 83 N HA 0.084 4.813 4.740 -0.019 0.000 0.196 83 N C 0.003 175.678 175.510 0.276 0.000 1.142 83 N CA -0.101 52.956 53.050 0.011 0.000 0.887 83 N CB 0.696 39.149 38.487 -0.058 0.000 1.022 83 N HN 0.480 nan 8.380 nan 0.000 0.500 84 Q N -1.342 118.474 119.800 0.026 0.000 2.633 84 Q HA 0.450 4.779 4.340 -0.019 0.000 0.289 84 Q C -1.514 174.186 176.000 -0.499 0.000 0.940 84 Q CA -0.928 54.771 55.803 -0.173 0.000 0.785 84 Q CB 0.744 29.389 28.738 -0.156 0.000 1.467 84 Q HN -0.110 nan 8.270 nan 0.000 0.401 85 c N 1.895 120.115 118.600 -0.632 0.000 2.604 85 c HA 0.459 5.018 4.570 -0.019 0.000 0.396 85 c C -1.979 171.658 174.090 -0.754 0.000 1.282 85 c CA -0.519 55.340 56.329 -0.782 0.000 2.292 85 c CB -0.276 41.921 42.510 -0.522 0.000 2.633 85 c HN 0.635 nan 8.230 nan 0.000 0.620 86 P HA 0.084 nan 4.420 nan 0.000 0.267 86 P C -0.394 176.723 177.300 -0.304 0.000 1.201 86 P CA 0.275 63.057 63.100 -0.529 0.000 0.775 86 P CB 0.217 31.596 31.700 -0.535 0.000 0.854 87 I N 0.950 121.436 120.570 -0.140 0.000 2.710 87 I HA -0.035 4.124 4.170 -0.019 0.000 0.286 87 I C 0.786 176.956 176.117 0.088 0.000 1.181 87 I CA 0.662 61.949 61.300 -0.023 0.000 1.430 87 I CB 0.017 38.088 38.000 0.119 0.000 1.367 87 I HN 0.293 nan 8.210 nan 0.000 0.577 88 S N 7.395 123.145 115.700 0.084 0.000 2.616 88 S HA 0.369 4.827 4.470 -0.019 0.000 0.277 88 S C -2.263 172.487 174.600 0.249 0.000 1.234 88 S CA -1.192 57.101 58.200 0.155 0.000 1.028 88 S CB 0.999 64.213 63.200 0.022 0.000 0.988 88 S HN 0.445 nan 8.310 nan 0.000 0.522 89 P HA 0.145 nan 4.420 nan 0.000 0.266 89 P C 0.865 178.301 177.300 0.227 0.000 1.195 89 P CA 0.761 63.982 63.100 0.203 0.000 0.768 89 P CB 0.111 31.904 31.700 0.156 0.000 0.838 90 G N 0.646 109.532 108.800 0.144 0.000 2.184 90 G HA2 -0.189 3.760 3.960 -0.019 0.000 0.264 90 G HA3 -0.189 3.760 3.960 -0.019 0.000 0.264 90 G C 0.224 175.072 174.900 -0.086 0.000 0.975 90 G CA -0.031 45.084 45.100 0.024 0.000 0.642 90 G HN 0.745 nan 8.290 nan 0.000 0.536 91 H N -0.026 119.100 119.070 0.094 0.000 2.737 91 H HA 0.706 5.251 4.556 -0.019 0.000 0.358 91 H C 0.130 175.538 175.328 0.134 0.000 1.187 91 H CA 0.163 56.272 56.048 0.102 0.000 1.221 91 H CB 2.005 31.824 29.762 0.094 0.000 1.799 91 H HN 0.487 nan 8.280 nan 0.000 0.568 92 S N 0.624 116.492 115.700 0.280 0.000 2.568 92 S HA 0.638 5.096 4.470 -0.019 0.000 0.293 92 S C -1.160 173.644 174.600 0.340 0.000 1.089 92 S CA -0.811 57.548 58.200 0.265 0.000 0.945 92 S CB 2.280 65.590 63.200 0.183 0.000 1.077 92 S HN 0.475 nan 8.310 nan 0.000 0.485 93 F N 1.321 121.360 119.950 0.148 0.000 2.581 93 F HA 0.648 5.164 4.527 -0.018 0.000 0.311 93 F C -1.818 174.048 175.800 0.111 0.000 1.113 93 F CA -1.137 56.915 58.000 0.087 0.000 0.935 93 F CB 1.611 40.621 39.000 0.016 0.000 1.232 93 F HN 0.692 nan 8.300 nan 0.000 0.445 94 L N 7.083 127.903 121.223 -0.672 0.000 2.261 94 L HA 0.421 4.749 4.340 -0.019 0.000 0.289 94 L C -1.494 175.030 176.870 -0.576 0.000 1.059 94 L CA -0.198 54.387 54.840 -0.425 0.000 0.816 94 L CB -0.060 41.870 42.059 -0.215 0.000 1.191 94 L HN 0.523 nan 8.230 nan 0.000 0.431 95 Y N 3.576 123.834 120.300 -0.069 0.000 2.393 95 Y HA 0.365 4.904 4.550 -0.019 0.000 0.338 95 Y C 0.160 176.091 175.900 0.052 0.000 1.029 95 Y CA -0.162 58.023 58.100 0.142 0.000 1.239 95 Y CB 0.757 39.428 38.460 0.351 0.000 1.170 95 Y HN 0.503 nan 8.280 nan 0.000 0.515 96 D N 5.586 126.156 120.400 0.283 0.000 2.473 96 D HA 0.298 4.927 4.640 -0.019 0.000 0.253 96 D C -1.444 174.952 176.300 0.159 0.000 1.233 96 D CA -0.356 53.727 54.000 0.139 0.000 0.908 96 D CB 0.302 41.238 40.800 0.227 0.000 1.170 96 D HN 0.295 nan 8.370 nan 0.000 0.558 97 F N 0.266 120.165 119.950 -0.085 0.000 2.662 97 F HA 0.594 5.110 4.527 -0.018 0.000 0.312 97 F C -0.967 174.799 175.800 -0.057 0.000 1.113 97 F CA -0.968 56.957 58.000 -0.124 0.000 0.951 97 F CB 1.128 39.967 39.000 -0.269 0.000 1.344 97 F HN -0.008 nan 8.300 nan 0.000 0.462 98 Q N 0.627 120.525 119.800 0.163 0.000 2.351 98 Q HA 0.732 5.061 4.340 -0.019 0.000 0.273 98 Q C -1.384 174.699 176.000 0.138 0.000 1.077 98 Q CA -1.363 54.493 55.803 0.087 0.000 0.843 98 Q CB 3.160 31.934 28.738 0.060 0.000 1.367 98 Q HN 0.640 nan 8.270 nan 0.000 0.449 99 V N 2.989 122.957 119.914 0.089 0.000 2.320 99 V HA 0.145 4.253 4.120 -0.019 0.000 0.257 99 V C -1.841 174.295 176.094 0.070 0.000 0.996 99 V CA -0.877 61.447 62.300 0.040 0.000 0.928 99 V CB 0.851 32.632 31.823 -0.071 0.000 1.169 99 V HN 0.689 nan 8.190 nan 0.000 0.475 100 P HA -0.015 nan 4.420 nan 0.000 0.225 100 P C 0.391 177.740 177.300 0.083 0.000 1.156 100 P CA 1.174 64.315 63.100 0.068 0.000 0.787 100 P CB 0.393 32.129 31.700 0.061 0.000 0.802 101 D N -2.323 118.145 120.400 0.113 0.000 2.636 101 D HA 0.112 4.741 4.640 -0.019 0.000 0.270 101 D C 0.037 176.429 176.300 0.154 0.000 1.430 101 D CA -0.219 53.863 54.000 0.137 0.000 0.796 101 D CB -0.274 40.629 40.800 0.172 0.000 1.117 101 D HN 0.133 nan 8.370 nan 0.000 0.480 102 Q N -0.085 119.784 119.800 0.114 0.000 2.421 102 Q HA 0.840 5.169 4.340 -0.019 0.000 0.280 102 Q C -1.420 174.703 176.000 0.206 0.000 1.085 102 Q CA -1.236 54.642 55.803 0.124 0.000 0.807 102 Q CB 2.979 31.727 28.738 0.016 0.000 1.405 102 Q HN 0.206 nan 8.270 nan 0.000 0.419 103 A N 0.325 123.297 122.820 0.253 0.000 2.594 103 A HA 0.992 5.300 4.320 -0.019 0.000 0.295 103 A C -0.490 177.227 177.584 0.222 0.000 1.071 103 A CA 0.120 52.337 52.037 0.300 0.000 0.685 103 A CB 1.894 21.014 19.000 0.200 0.000 1.285 103 A HN 0.950 nan 8.150 nan 0.000 0.405 104 G N -0.655 108.267 108.800 0.202 0.000 2.291 104 G HA2 0.478 4.427 3.960 -0.019 0.000 0.249 104 G HA3 0.478 4.427 3.960 -0.019 0.000 0.249 104 G C -0.745 174.015 174.900 -0.234 0.000 1.340 104 G CA 0.117 45.139 45.100 -0.131 0.000 1.017 104 G HN 1.318 nan 8.290 nan 0.000 0.470 105 T N 1.282 115.488 114.554 -0.580 0.000 2.770 105 T HA 0.740 5.079 4.350 -0.019 0.000 0.283 105 T C -0.924 173.366 174.700 -0.685 0.000 0.988 105 T CA 0.050 61.915 62.100 -0.391 0.000 0.957 105 T CB 0.860 69.550 68.868 -0.297 0.000 0.930 105 T HN 0.435 nan 8.240 nan 0.000 0.443 106 F N 1.393 121.294 119.950 -0.081 0.000 2.782 106 F HA 0.856 5.371 4.527 -0.019 0.000 0.366 106 F C -0.621 175.288 175.800 0.181 0.000 1.171 106 F CA -1.024 56.906 58.000 -0.117 0.000 1.064 106 F CB 1.363 40.046 39.000 -0.529 0.000 1.449 106 F HN 0.608 nan 8.300 nan 0.000 0.520 107 W N 0.201 121.547 121.300 0.077 0.000 2.959 107 W HA 0.584 5.232 4.660 -0.020 0.000 0.358 107 W C -2.535 174.089 176.519 0.175 0.000 1.228 107 W CA -1.897 55.512 57.345 0.108 0.000 1.183 107 W CB 0.301 29.679 29.460 -0.136 0.000 1.467 107 W HN 0.620 nan 8.180 nan 0.000 0.578 108 Y N 0.342 120.761 120.300 0.198 0.000 2.512 108 Y HA 0.799 5.337 4.550 -0.019 0.000 0.348 108 Y C -0.809 174.954 175.900 -0.228 0.000 0.990 108 Y CA -1.292 56.698 58.100 -0.184 0.000 1.033 108 Y CB 1.662 40.177 38.460 0.092 0.000 1.259 108 Y HN 0.733 nan 8.280 nan 0.000 0.461 109 H N -1.214 117.596 119.070 -0.433 0.000 3.037 109 H HA 0.535 5.080 4.556 -0.019 0.000 0.336 109 H C -1.215 174.002 175.328 -0.184 0.000 1.323 109 H CA -1.041 54.783 56.048 -0.372 0.000 1.159 109 H CB 1.043 30.299 29.762 -0.844 0.000 1.882 109 H HN 0.783 nan 8.280 nan 0.000 0.535 110 S N 0.144 115.952 115.700 0.180 0.000 2.568 110 S HA 0.030 4.488 4.470 -0.019 0.000 0.282 110 S C -0.165 174.587 174.600 0.253 0.000 1.338 110 S CA -0.237 58.066 58.200 0.173 0.000 1.045 110 S CB -0.015 63.306 63.200 0.202 0.000 0.873 110 S HN 0.812 nan 8.310 nan 0.000 0.516 111 H N 3.583 122.719 119.070 0.111 0.000 2.587 111 H HA 0.407 4.951 4.556 -0.020 0.000 0.245 111 H C -1.147 174.212 175.328 0.052 0.000 1.238 111 H CA -0.336 55.778 56.048 0.109 0.000 0.963 111 H CB 0.223 29.994 29.762 0.015 0.000 1.904 111 H HN 0.466 nan 8.280 nan 0.000 0.584 112 L N 0.683 121.999 121.223 0.154 0.000 2.372 112 L HA 0.367 4.696 4.340 -0.019 0.000 0.274 112 L C 0.554 177.488 176.870 0.106 0.000 0.988 112 L CA 0.327 55.239 54.840 0.121 0.000 0.833 112 L CB 1.372 43.479 42.059 0.081 0.000 1.236 112 L HN 0.271 nan 8.230 nan 0.000 0.410 113 S N 2.964 118.736 115.700 0.120 0.000 3.736 113 S HA -0.300 4.159 4.470 -0.019 0.000 0.627 113 S C 0.895 175.478 174.600 -0.029 0.000 2.426 113 S CA 1.910 60.151 58.200 0.068 0.000 4.022 113 S CB -1.411 61.833 63.200 0.072 0.000 0.237 113 S HN 1.470 nan 8.310 nan 0.000 0.967 114 T N 0.014 114.520 114.554 -0.080 0.000 3.243 114 T HA 0.398 4.736 4.350 -0.019 0.000 0.264 114 T C 1.162 175.748 174.700 -0.189 0.000 1.000 114 T CA 0.813 62.774 62.100 -0.232 0.000 0.901 114 T CB 0.461 69.173 68.868 -0.260 0.000 1.083 114 T HN 0.605 nan 8.240 nan 0.000 0.559 115 Q N 0.696 120.465 119.800 -0.050 0.000 2.226 115 Q HA -0.177 4.151 4.340 -0.019 0.000 0.204 115 Q C 1.835 177.889 176.000 0.091 0.000 0.975 115 Q CA 1.531 57.350 55.803 0.028 0.000 0.866 115 Q CB -0.298 28.490 28.738 0.084 0.000 0.915 115 Q HN 0.920 nan 8.270 nan 0.000 0.440 116 Y N -1.321 118.992 120.300 0.023 0.000 2.274 116 Y HA -0.152 4.387 4.550 -0.019 0.000 0.290 116 Y C 1.974 177.925 175.900 0.085 0.000 1.145 116 Y CA 0.880 59.023 58.100 0.071 0.000 1.203 116 Y CB -1.054 37.441 38.460 0.059 0.000 0.984 116 Y HN 0.137 nan 8.280 nan 0.000 0.533 117 c N 1.003 119.441 118.600 -0.270 0.000 2.419 117 c HA -0.146 4.412 4.570 -0.019 0.000 0.281 117 c C 1.930 176.031 174.090 0.020 0.000 1.336 117 c CA 1.131 57.348 56.329 -0.186 0.000 1.770 117 c CB -0.967 41.289 42.510 -0.423 0.000 1.929 117 c HN 0.560 nan 8.230 nan 0.000 0.509 118 D N -0.321 120.096 120.400 0.029 0.000 2.363 118 D HA 0.180 4.808 4.640 -0.019 0.000 0.226 118 D C 1.772 178.229 176.300 0.262 0.000 1.020 118 D CA 1.295 55.340 54.000 0.075 0.000 0.892 118 D CB 0.033 40.866 40.800 0.054 0.000 0.900 118 D HN 0.663 nan 8.370 nan 0.000 0.531 119 G N 0.205 109.212 108.800 0.345 0.000 2.485 119 G HA2 -0.188 3.761 3.960 -0.019 0.000 0.181 119 G HA3 -0.188 3.761 3.960 -0.019 0.000 0.181 119 G C 0.218 175.304 174.900 0.310 0.000 0.999 119 G CA -0.451 44.903 45.100 0.424 0.000 0.721 119 G HN 0.306 nan 8.290 nan 0.000 0.486 120 L N 2.722 124.116 121.223 0.286 0.000 2.404 120 L HA 0.627 4.956 4.340 -0.019 0.000 0.277 120 L C 0.518 177.535 176.870 0.245 0.000 1.184 120 L CA -0.434 54.559 54.840 0.256 0.000 1.013 120 L CB -0.350 41.850 42.059 0.236 0.000 1.318 120 L HN 0.445 nan 8.230 nan 0.000 0.435 121 R N 2.591 123.186 120.500 0.158 0.000 2.633 121 R HA 0.783 5.112 4.340 -0.019 0.000 0.255 121 R C -1.153 175.032 176.300 -0.192 0.000 1.106 121 R CA -0.885 55.241 56.100 0.044 0.000 0.959 121 R CB 1.165 31.635 30.300 0.283 0.000 1.259 121 R HN 0.376 nan 8.270 nan 0.000 0.453 122 G N 1.496 109.923 108.800 -0.622 0.000 2.608 122 G HA2 0.646 4.595 3.960 -0.019 0.000 0.291 122 G HA3 0.646 4.595 3.960 -0.019 0.000 0.291 122 G C -3.220 171.511 174.900 -0.281 0.000 1.425 122 G CA -1.304 43.492 45.100 -0.506 0.000 0.787 122 G HN 0.397 nan 8.290 nan 0.000 0.484 123 P HA 0.584 nan 4.420 nan 0.000 0.279 123 P C -1.531 176.054 177.300 0.475 0.000 1.252 123 P CA -0.458 62.772 63.100 0.215 0.000 0.811 123 P CB 1.501 33.266 31.700 0.109 0.000 1.035 124 F N 1.655 121.803 119.950 0.329 0.000 2.653 124 F HA 0.373 4.889 4.527 -0.019 0.000 0.327 124 F C -1.629 174.351 175.800 0.299 0.000 1.195 124 F CA -0.911 57.317 58.000 0.380 0.000 0.993 124 F CB 1.288 40.599 39.000 0.519 0.000 1.259 124 F HN -0.036 nan 8.300 nan 0.000 0.478 125 V N 6.150 126.359 119.914 0.493 0.000 2.540 125 V HA 0.586 4.695 4.120 -0.019 0.000 0.302 125 V C -0.898 175.313 176.094 0.195 0.000 1.035 125 V CA -0.903 61.533 62.300 0.227 0.000 0.873 125 V CB 1.931 33.620 31.823 -0.224 0.000 0.992 125 V HN 0.486 nan 8.190 nan 0.000 0.428 126 V N 5.361 125.436 119.914 0.269 0.000 2.334 126 V HA 0.434 4.543 4.120 -0.019 0.000 0.281 126 V C -0.744 175.403 176.094 0.088 0.000 1.016 126 V CA -0.731 61.728 62.300 0.265 0.000 0.832 126 V CB 1.010 33.070 31.823 0.394 0.000 0.999 126 V HN 0.717 nan 8.190 nan 0.000 0.439 127 Y N 2.095 122.534 120.300 0.231 0.000 2.301 127 Y HA 0.437 4.976 4.550 -0.019 0.000 0.328 127 Y C 0.551 176.536 175.900 0.142 0.000 1.242 127 Y CA -0.446 57.752 58.100 0.163 0.000 1.323 127 Y CB 0.739 39.270 38.460 0.118 0.000 1.266 127 Y HN 0.524 nan 8.280 nan 0.000 0.527 128 D N 2.621 123.196 120.400 0.291 0.000 2.440 128 D HA 0.301 4.929 4.640 -0.019 0.000 0.239 128 D C -2.171 174.222 176.300 0.154 0.000 1.084 128 D CA -2.516 51.598 54.000 0.189 0.000 0.843 128 D CB 1.700 42.594 40.800 0.157 0.000 1.097 128 D HN 0.190 nan 8.370 nan 0.000 0.531 129 P HA 0.060 nan 4.420 nan 0.000 0.234 129 P C -0.319 177.007 177.300 0.043 0.000 1.167 129 P CA 0.629 63.767 63.100 0.062 0.000 0.763 129 P CB 0.183 31.906 31.700 0.038 0.000 0.835 130 N N -0.411 118.320 118.700 0.052 0.000 2.467 130 N HA 0.038 4.766 4.740 -0.019 0.000 0.278 130 N C -0.367 175.167 175.510 0.041 0.000 1.306 130 N CA -0.314 52.756 53.050 0.032 0.000 0.905 130 N CB 0.047 38.547 38.487 0.023 0.000 1.236 130 N HN -0.048 nan 8.380 nan 0.000 0.509 131 D N 2.114 122.558 120.400 0.073 0.000 2.451 131 D HA -0.014 4.614 4.640 -0.019 0.000 0.254 131 D C -1.186 175.144 176.300 0.050 0.000 1.204 131 D CA -1.309 52.751 54.000 0.100 0.000 0.896 131 D CB 1.110 42.025 40.800 0.192 0.000 1.136 131 D HN 0.213 nan 8.370 nan 0.000 0.499 132 P HA -0.120 nan 4.420 nan 0.000 0.231 132 P C 0.596 177.832 177.300 -0.107 0.000 1.158 132 P CA 0.863 63.910 63.100 -0.088 0.000 0.763 132 P CB 0.236 31.836 31.700 -0.166 0.000 0.805 133 H N -1.309 117.805 119.070 0.074 0.000 2.586 133 H HA 0.382 4.926 4.556 -0.019 0.000 0.273 133 H C 1.831 177.162 175.328 0.004 0.000 0.997 133 H CA 0.251 56.362 56.048 0.105 0.000 1.177 133 H CB 0.091 29.979 29.762 0.210 0.000 1.471 133 H HN 0.062 nan 8.280 nan 0.000 0.538 134 A N 0.871 123.677 122.820 -0.022 0.000 2.024 134 A HA -0.183 4.126 4.320 -0.019 0.000 0.220 134 A C 2.511 179.821 177.584 -0.457 0.000 1.164 134 A CA 1.740 53.548 52.037 -0.382 0.000 0.643 134 A CB -0.429 18.451 19.000 -0.201 0.000 0.806 134 A HN 0.440 nan 8.150 nan 0.000 0.451 135 S N -0.317 115.262 115.700 -0.202 0.000 2.474 135 S HA -0.117 4.341 4.470 -0.019 0.000 0.235 135 S C 1.705 176.231 174.600 -0.124 0.000 0.997 135 S CA 1.011 59.123 58.200 -0.146 0.000 0.949 135 S CB -0.387 62.776 63.200 -0.061 0.000 0.766 135 S HN 0.660 nan 8.310 nan 0.000 0.517 136 R N 0.155 120.599 120.500 -0.092 0.000 2.275 136 R HA 0.207 4.535 4.340 -0.019 0.000 0.199 136 R C -0.213 176.143 176.300 0.093 0.000 0.989 136 R CA 0.492 56.623 56.100 0.051 0.000 1.016 136 R CB -0.036 30.379 30.300 0.193 0.000 0.918 136 R HN 0.777 nan 8.270 nan 0.000 0.473 137 Y N -3.608 116.668 120.300 -0.040 0.000 2.625 137 Y HA 0.410 4.949 4.550 -0.019 0.000 0.338 137 Y C -0.291 175.528 175.900 -0.135 0.000 1.123 137 Y CA -1.516 56.523 58.100 -0.101 0.000 1.046 137 Y CB 0.961 39.348 38.460 -0.121 0.000 1.299 137 Y HN -0.288 nan 8.280 nan 0.000 0.464 138 D N 0.478 120.843 120.400 -0.059 0.000 2.380 138 D HA 0.156 4.784 4.640 -0.019 0.000 0.212 138 D C -0.349 175.874 176.300 -0.129 0.000 1.021 138 D CA 0.782 54.694 54.000 -0.147 0.000 0.884 138 D CB 1.306 41.978 40.800 -0.213 0.000 1.001 138 D HN 0.261 nan 8.370 nan 0.000 0.506 139 V N 1.456 121.257 119.914 -0.188 0.000 2.487 139 V HA 0.400 4.508 4.120 -0.019 0.000 0.298 139 V C -1.128 174.889 176.094 -0.128 0.000 1.028 139 V CA -0.771 61.381 62.300 -0.245 0.000 0.860 139 V CB 2.313 33.780 31.823 -0.594 0.000 0.991 139 V HN -0.091 nan 8.190 nan 0.000 0.427 140 D N 3.956 124.328 120.400 -0.048 0.000 2.470 140 D HA 0.511 5.140 4.640 -0.019 0.000 0.233 140 D C -0.814 175.484 176.300 -0.003 0.000 1.372 140 D CA -0.221 53.748 54.000 -0.051 0.000 0.994 140 D CB 1.333 42.148 40.800 0.024 0.000 1.377 140 D HN 0.739 nan 8.370 nan 0.000 0.586 141 N N 1.293 120.009 118.700 0.026 0.000 3.378 141 N HA 0.266 4.995 4.740 -0.019 0.000 0.294 141 N C -0.008 175.563 175.510 0.101 0.000 1.544 141 N CA -0.538 52.542 53.050 0.051 0.000 0.872 141 N CB 0.160 38.648 38.487 0.001 0.000 1.670 141 N HN -0.110 nan 8.380 nan 0.000 0.551 142 D N -0.697 119.758 120.400 0.092 0.000 2.158 142 D HA -0.093 4.536 4.640 -0.019 0.000 0.197 142 D C 0.211 176.559 176.300 0.080 0.000 0.995 142 D CA 1.411 55.468 54.000 0.094 0.000 0.846 142 D CB -0.166 40.677 40.800 0.072 0.000 0.941 142 D HN 0.502 nan 8.370 nan 0.000 0.456 143 D N -1.042 119.402 120.400 0.074 0.000 2.340 143 D HA -0.018 4.611 4.640 -0.019 0.000 0.220 143 D C 1.500 177.886 176.300 0.144 0.000 1.039 143 D CA 0.642 54.694 54.000 0.087 0.000 0.866 143 D CB 0.061 40.906 40.800 0.076 0.000 0.913 143 D HN 0.318 nan 8.370 nan 0.000 0.523 144 T N -2.207 112.417 114.554 0.118 0.000 3.105 144 T HA 0.177 4.515 4.350 -0.019 0.000 0.253 144 T C 0.712 175.528 174.700 0.192 0.000 1.047 144 T CA -0.297 61.903 62.100 0.166 0.000 0.944 144 T CB 0.101 68.850 68.868 -0.199 0.000 1.016 144 T HN -0.255 nan 8.240 nan 0.000 0.544 145 V N 2.685 122.659 119.914 0.101 0.000 2.488 145 V HA 0.393 4.501 4.120 -0.019 0.000 0.277 145 V C 0.128 176.225 176.094 0.005 0.000 1.046 145 V CA -0.574 61.745 62.300 0.032 0.000 0.986 145 V CB 0.658 32.500 31.823 0.031 0.000 0.989 145 V HN 0.491 nan 8.190 nan 0.000 0.475 146 I N 5.012 125.540 120.570 -0.071 0.000 2.382 146 I HA 0.348 4.507 4.170 -0.019 0.000 0.286 146 I C 0.365 176.387 176.117 -0.159 0.000 1.002 146 I CA -0.323 60.906 61.300 -0.117 0.000 1.135 146 I CB 1.975 39.867 38.000 -0.180 0.000 1.288 146 I HN 0.672 nan 8.210 nan 0.000 0.448 147 T N 5.285 119.756 114.554 -0.138 0.000 2.875 147 T HA 0.709 5.047 4.350 -0.019 0.000 0.284 147 T C -0.460 174.120 174.700 -0.200 0.000 0.995 147 T CA -0.720 61.268 62.100 -0.186 0.000 1.060 147 T CB 1.370 70.145 68.868 -0.155 0.000 0.967 147 T HN 0.339 nan 8.240 nan 0.000 0.476 148 L N 2.208 123.266 121.223 -0.274 0.000 2.322 148 L HA 0.806 5.135 4.340 -0.019 0.000 0.281 148 L C -0.004 176.684 176.870 -0.303 0.000 1.014 148 L CA -1.201 53.444 54.840 -0.326 0.000 0.815 148 L CB 1.663 43.453 42.059 -0.448 0.000 1.247 148 L HN 0.985 nan 8.230 nan 0.000 0.421 149 A N 1.762 124.445 122.820 -0.229 0.000 2.488 149 A HA 0.597 4.906 4.320 -0.019 0.000 0.298 149 A C -1.426 176.158 177.584 0.000 0.000 1.044 149 A CA -0.800 51.194 52.037 -0.071 0.000 0.693 149 A CB 1.385 20.389 19.000 0.008 0.000 1.272 149 A HN 0.724 nan 8.150 nan 0.000 0.402 150 D N 1.428 121.888 120.400 0.101 0.000 2.304 150 D HA 0.237 4.865 4.640 -0.019 0.000 0.250 150 D C -0.464 175.902 176.300 0.109 0.000 1.107 150 D CA -0.130 53.895 54.000 0.041 0.000 0.885 150 D CB 0.999 41.813 40.800 0.023 0.000 1.192 150 D HN 0.591 nan 8.370 nan 0.000 0.436 151 W N 2.895 123.989 121.300 -0.344 0.000 2.656 151 W HA 0.388 5.038 4.660 -0.018 0.000 0.327 151 W C -1.793 174.456 176.519 -0.450 0.000 1.041 151 W CA -0.937 56.279 57.345 -0.215 0.000 1.229 151 W CB 1.551 30.980 29.460 -0.053 0.000 1.397 151 W HN 0.326 nan 8.180 nan 0.000 0.479 152 Y N 3.091 123.000 120.300 -0.650 0.000 2.393 152 Y HA 0.220 4.759 4.550 -0.018 0.000 0.341 152 Y C 1.268 176.906 175.900 -0.438 0.000 0.988 152 Y CA -0.594 57.237 58.100 -0.448 0.000 1.078 152 Y CB 1.690 39.972 38.460 -0.297 0.000 1.203 152 Y HN 0.449 nan 8.280 nan 0.000 0.453 153 H N 0.207 119.119 119.070 -0.264 0.000 2.529 153 H HA 0.057 4.602 4.556 -0.019 0.000 0.277 153 H C -0.118 175.172 175.328 -0.063 0.000 0.999 153 H CA 0.418 56.296 56.048 -0.284 0.000 1.256 153 H CB 0.514 29.814 29.762 -0.769 0.000 1.402 153 H HN 0.483 nan 8.280 nan 0.000 0.566 154 T N 0.956 115.546 114.554 0.061 0.000 2.824 154 T HA 0.505 4.843 4.350 -0.019 0.000 0.280 154 T C 0.171 174.860 174.700 -0.018 0.000 0.995 154 T CA -0.718 61.406 62.100 0.040 0.000 1.009 154 T CB 1.920 70.796 68.868 0.013 0.000 0.955 154 T HN 0.262 nan 8.240 nan 0.000 0.452 155 A N 1.847 124.658 122.820 -0.015 0.000 2.406 155 A HA 0.598 4.906 4.320 -0.019 0.000 0.243 155 A C 1.795 179.335 177.584 -0.073 0.000 1.082 155 A CA 0.070 52.078 52.037 -0.048 0.000 0.786 155 A CB -0.386 18.606 19.000 -0.014 0.000 1.029 155 A HN 1.069 nan 8.150 nan 0.000 0.495 156 A N 0.669 123.443 122.820 -0.076 0.000 1.917 156 A HA -0.127 4.182 4.320 -0.019 0.000 0.219 156 A C 1.819 179.379 177.584 -0.040 0.000 1.182 156 A CA 1.898 53.907 52.037 -0.045 0.000 0.633 156 A CB -0.321 18.652 19.000 -0.044 0.000 0.819 156 A HN 0.667 nan 8.150 nan 0.000 0.448 157 K N -0.684 119.689 120.400 -0.045 0.000 2.426 157 K HA 0.273 4.581 4.320 -0.019 0.000 0.193 157 K C 1.261 177.832 176.600 -0.048 0.000 1.028 157 K CA 0.357 56.617 56.287 -0.046 0.000 1.047 157 K CB 0.056 32.526 32.500 -0.050 0.000 0.821 157 K HN 0.561 nan 8.250 nan 0.000 0.513 158 L N -0.887 120.308 121.223 -0.047 0.000 2.609 158 L HA 0.179 4.507 4.340 -0.019 0.000 0.230 158 L C 1.315 178.156 176.870 -0.049 0.000 1.087 158 L CA -0.077 54.742 54.840 -0.035 0.000 0.874 158 L CB 0.266 42.318 42.059 -0.012 0.000 1.114 158 L HN 0.009 nan 8.230 nan 0.000 0.488 159 G N -0.099 108.651 108.800 -0.082 0.000 2.671 159 G HA2 0.477 4.426 3.960 -0.019 0.000 0.275 159 G HA3 0.477 4.426 3.960 -0.019 0.000 0.275 159 G C -2.470 172.348 174.900 -0.137 0.000 1.368 159 G CA -0.863 44.176 45.100 -0.102 0.000 1.044 159 G HN -0.126 nan 8.290 nan 0.000 0.543 160 P HA 0.165 nan 4.420 nan 0.000 0.268 160 P C 0.846 177.978 177.300 -0.280 0.000 1.208 160 P CA -0.306 62.693 63.100 -0.169 0.000 0.777 160 P CB 0.915 32.536 31.700 -0.132 0.000 0.875 161 R N 1.078 121.391 120.500 -0.312 0.000 2.103 161 R HA -0.110 4.219 4.340 -0.019 0.000 0.242 161 R C 0.011 175.830 176.300 -0.802 0.000 1.142 161 R CA 1.470 57.231 56.100 -0.564 0.000 0.960 161 R CB -0.203 29.677 30.300 -0.699 0.000 0.858 161 R HN 0.405 nan 8.270 nan 0.000 0.439 162 F N 0.805 120.660 119.950 -0.158 0.000 2.564 162 F HA 0.400 4.913 4.527 -0.023 0.000 0.361 162 F C -2.120 173.505 175.800 -0.292 0.000 1.161 162 F CA -3.021 54.858 58.000 -0.202 0.000 1.198 162 F CB 1.004 40.024 39.000 0.033 0.000 1.424 162 F HN -0.133 nan 8.300 nan 0.000 0.517 163 P HA 0.055 nan 4.420 nan 0.000 0.266 163 P C 0.997 178.316 177.300 0.032 0.000 1.186 163 P CA 0.235 63.196 63.100 -0.232 0.000 0.767 163 P CB 0.838 32.291 31.700 -0.413 0.000 0.820 164 G N 1.491 110.338 108.800 0.079 0.000 3.374 164 G HA2 0.450 4.399 3.960 -0.019 0.000 0.252 164 G HA3 0.450 4.399 3.960 -0.019 0.000 0.252 164 G C 0.494 175.623 174.900 0.383 0.000 1.326 164 G CA 0.390 45.578 45.100 0.147 0.000 1.133 164 G HN 0.927 nan 8.290 nan 0.000 0.528 165 G N -1.619 107.472 108.800 0.485 0.000 2.440 165 G HA2 0.484 4.432 3.960 -0.019 0.000 0.684 165 G HA3 0.484 4.432 3.960 -0.019 0.000 0.684 165 G C -0.256 174.689 174.900 0.076 0.000 1.309 165 G CA -0.357 44.887 45.100 0.240 0.000 0.931 165 G HN 1.116 nan 8.290 nan 0.000 0.612 166 A N -0.604 122.079 122.820 -0.228 0.000 2.264 166 A HA 0.721 5.030 4.320 -0.019 0.000 0.304 166 A C 1.129 178.480 177.584 -0.388 0.000 1.100 166 A CA 0.544 52.227 52.037 -0.590 0.000 0.839 166 A CB 0.557 19.156 19.000 -0.668 0.000 1.121 166 A HN 0.664 nan 8.150 nan 0.000 0.496 167 D N -0.002 120.110 120.400 -0.480 0.000 2.149 167 D HA 0.169 4.798 4.640 -0.019 0.000 0.201 167 D C 0.613 176.734 176.300 -0.299 0.000 0.972 167 D CA 1.961 55.674 54.000 -0.479 0.000 0.835 167 D CB 0.188 40.390 40.800 -0.997 0.000 0.966 167 D HN 0.669 nan 8.370 nan 0.000 0.476 168 A N -0.101 122.599 122.820 -0.201 0.000 2.547 168 A HA 0.458 4.766 4.320 -0.019 0.000 0.297 168 A C -0.669 176.893 177.584 -0.036 0.000 1.056 168 A CA -0.570 51.431 52.037 -0.059 0.000 0.688 168 A CB 1.669 20.710 19.000 0.069 0.000 1.282 168 A HN -0.136 nan 8.150 nan 0.000 0.400 169 T N 2.992 117.524 114.554 -0.037 0.000 2.780 169 T HA 0.503 4.842 4.350 -0.019 0.000 0.294 169 T C -0.066 174.610 174.700 -0.040 0.000 0.949 169 T CA 0.127 62.207 62.100 -0.034 0.000 1.074 169 T CB -0.097 68.755 68.868 -0.027 0.000 0.910 169 T HN 0.417 nan 8.240 nan 0.000 0.501 170 L N 4.602 125.790 121.223 -0.058 0.000 2.307 170 L HA 0.588 4.916 4.340 -0.019 0.000 0.282 170 L C -0.170 176.636 176.870 -0.108 0.000 1.051 170 L CA -0.795 53.995 54.840 -0.083 0.000 0.804 170 L CB 1.065 43.050 42.059 -0.123 0.000 1.197 170 L HN 0.491 nan 8.230 nan 0.000 0.431 171 I N 3.507 124.031 120.570 -0.076 0.000 2.389 171 I HA 0.265 4.424 4.170 -0.019 0.000 0.288 171 I C -0.173 175.906 176.117 -0.063 0.000 0.999 171 I CA -0.671 60.589 61.300 -0.066 0.000 1.129 171 I CB 1.499 39.490 38.000 -0.015 0.000 1.288 171 I HN 0.623 nan 8.210 nan 0.000 0.444 172 N N 5.123 123.778 118.700 -0.075 0.000 2.708 172 N HA -0.221 4.507 4.740 -0.019 0.000 0.251 172 N C 0.942 176.408 175.510 -0.073 0.000 1.017 172 N CA 1.435 54.446 53.050 -0.065 0.000 0.742 172 N CB -0.917 37.545 38.487 -0.043 0.000 0.943 172 N HN 1.168 nan 8.380 nan 0.000 0.539 173 G N -1.944 106.794 108.800 -0.104 0.000 2.179 173 G HA2 -0.347 3.602 3.960 -0.019 0.000 0.260 173 G HA3 -0.347 3.602 3.960 -0.019 0.000 0.260 173 G C -0.007 174.799 174.900 -0.157 0.000 0.977 173 G CA 0.887 45.901 45.100 -0.144 0.000 0.641 173 G HN 0.577 nan 8.290 nan 0.000 0.533 174 K N -0.551 119.786 120.400 -0.105 0.000 2.435 174 K HA 0.744 5.053 4.320 -0.019 0.000 0.251 174 K C 0.147 176.720 176.600 -0.045 0.000 0.954 174 K CA -0.329 55.911 56.287 -0.078 0.000 0.820 174 K CB 2.405 34.881 32.500 -0.041 0.000 1.292 174 K HN 0.868 nan 8.250 nan 0.000 0.436 175 G N 0.717 109.505 108.800 -0.019 0.000 2.349 175 G HA2 0.277 4.225 3.960 -0.019 0.000 0.294 175 G HA3 0.277 4.225 3.960 -0.019 0.000 0.294 175 G C -1.716 173.207 174.900 0.037 0.000 1.380 175 G CA -0.965 44.143 45.100 0.013 0.000 0.811 175 G HN 0.341 nan 8.290 nan 0.000 0.519 176 R N -0.146 120.379 120.500 0.042 0.000 2.460 176 R HA 0.694 5.022 4.340 -0.019 0.000 0.303 176 R C 0.052 176.374 176.300 0.035 0.000 0.968 176 R CA -0.445 55.686 56.100 0.051 0.000 0.889 176 R CB 2.028 32.355 30.300 0.044 0.000 1.123 176 R HN 0.764 nan 8.270 nan 0.000 0.455 177 A N 4.084 126.943 122.820 0.065 0.000 2.340 177 A HA 0.335 4.643 4.320 -0.019 0.000 0.268 177 A C -1.515 176.076 177.584 0.011 0.000 1.100 177 A CA -1.416 50.633 52.037 0.020 0.000 0.803 177 A CB 0.267 19.304 19.000 0.061 0.000 1.043 177 A HN 0.515 nan 8.150 nan 0.000 0.488 178 P HA -0.114 nan 4.420 nan 0.000 0.230 178 P C 1.132 178.431 177.300 -0.000 0.000 1.158 178 P CA 1.596 64.680 63.100 -0.027 0.000 0.769 178 P CB 0.065 31.732 31.700 -0.055 0.000 0.807 179 S N -1.670 114.042 115.700 0.019 0.000 2.470 179 S HA -0.022 4.437 4.470 -0.019 0.000 0.225 179 S C 0.810 175.444 174.600 0.056 0.000 1.006 179 S CA 0.357 58.580 58.200 0.038 0.000 0.934 179 S CB -0.529 62.705 63.200 0.056 0.000 0.778 179 S HN 0.022 nan 8.310 nan 0.000 0.517 180 D N 1.633 122.073 120.400 0.067 0.000 2.363 180 D HA 0.286 4.915 4.640 -0.019 0.000 0.258 180 D C -0.027 176.312 176.300 0.064 0.000 1.259 180 D CA -0.365 53.679 54.000 0.072 0.000 0.921 180 D CB 1.072 41.931 40.800 0.099 0.000 1.201 180 D HN 0.176 nan 8.370 nan 0.000 0.524 181 S N 0.905 116.635 115.700 0.050 0.000 2.743 181 S HA 0.040 4.499 4.470 -0.019 0.000 0.230 181 S C 1.642 176.279 174.600 0.061 0.000 0.950 181 S CA 0.120 58.351 58.200 0.051 0.000 0.976 181 S CB -0.121 63.102 63.200 0.039 0.000 0.779 181 S HN 0.376 nan 8.310 nan 0.000 0.487 182 V N -2.226 117.723 119.914 0.058 0.000 3.471 182 V HA 0.540 4.649 4.120 -0.019 0.000 0.258 182 V C 0.946 177.074 176.094 0.056 0.000 1.192 182 V CA 0.044 62.377 62.300 0.055 0.000 1.116 182 V CB -0.910 30.940 31.823 0.046 0.000 0.792 182 V HN 0.531 nan 8.190 nan 0.000 0.459 183 A N 1.166 124.023 122.820 0.062 0.000 2.462 183 A HA 0.258 4.566 4.320 -0.019 0.000 0.243 183 A C 0.440 178.056 177.584 0.053 0.000 1.076 183 A CA 0.001 52.073 52.037 0.058 0.000 0.773 183 A CB -0.083 18.959 19.000 0.071 0.000 1.010 183 A HN 0.683 nan 8.150 nan 0.000 0.493 184 E N 1.079 121.302 120.200 0.038 0.000 2.442 184 E HA 0.260 4.599 4.350 -0.019 0.000 0.262 184 E C -0.870 175.750 176.600 0.034 0.000 1.004 184 E CA 0.094 56.513 56.400 0.031 0.000 0.928 184 E CB 0.252 29.962 29.700 0.016 0.000 0.937 184 E HN 0.536 nan 8.360 nan 0.000 0.446 185 L N 2.398 123.645 121.223 0.040 0.000 2.334 185 L HA 0.311 4.640 4.340 -0.019 0.000 0.272 185 L C 0.272 177.154 176.870 0.020 0.000 1.020 185 L CA -0.967 53.902 54.840 0.048 0.000 0.812 185 L CB 1.912 44.029 42.059 0.097 0.000 1.264 185 L HN 0.462 nan 8.230 nan 0.000 0.439 186 S N 0.675 116.382 115.700 0.012 0.000 2.572 186 S HA 0.312 4.771 4.470 -0.019 0.000 0.279 186 S C -0.250 174.344 174.600 -0.010 0.000 1.341 186 S CA -0.525 57.671 58.200 -0.005 0.000 1.043 186 S CB 1.004 64.195 63.200 -0.015 0.000 0.887 186 S HN 0.288 nan 8.310 nan 0.000 0.516 187 V N 4.052 123.954 119.914 -0.021 0.000 2.487 187 V HA 0.436 4.544 4.120 -0.019 0.000 0.298 187 V C -0.740 175.333 176.094 -0.036 0.000 1.028 187 V CA -0.677 61.603 62.300 -0.033 0.000 0.860 187 V CB 1.454 33.259 31.823 -0.030 0.000 0.991 187 V HN 0.648 nan 8.190 nan 0.000 0.427 188 I N 4.839 125.375 120.570 -0.058 0.000 2.330 188 I HA 0.367 4.526 4.170 -0.019 0.000 0.286 188 I C 0.347 176.420 176.117 -0.073 0.000 1.025 188 I CA -0.319 60.943 61.300 -0.063 0.000 1.197 188 I CB 1.158 39.074 38.000 -0.139 0.000 1.358 188 I HN 0.465 nan 8.210 nan 0.000 0.467 189 K N 5.639 126.010 120.400 -0.048 0.000 2.322 189 K HA 0.594 4.902 4.320 -0.019 0.000 0.283 189 K C -0.274 176.235 176.600 -0.150 0.000 1.042 189 K CA -0.421 55.830 56.287 -0.061 0.000 0.958 189 K CB 1.239 33.731 32.500 -0.015 0.000 0.984 189 K HN 0.504 nan 8.250 nan 0.000 0.473 190 V N -0.830 118.939 119.914 -0.242 0.000 3.141 190 V HA 0.598 4.707 4.120 -0.019 0.000 0.312 190 V C -0.546 175.437 176.094 -0.185 0.000 1.157 190 V CA -0.785 61.252 62.300 -0.438 0.000 1.041 190 V CB 2.203 33.523 31.823 -0.839 0.000 1.071 190 V HN 0.630 nan 8.190 nan 0.000 0.441 191 T N 1.624 116.182 114.554 0.006 0.000 2.847 191 T HA 0.408 4.747 4.350 -0.019 0.000 0.291 191 T C -0.303 174.478 174.700 0.135 0.000 0.998 191 T CA -0.474 61.687 62.100 0.101 0.000 0.967 191 T CB 0.971 69.924 68.868 0.142 0.000 0.954 191 T HN 0.926 nan 8.240 nan 0.000 0.441 192 K N 1.817 122.364 120.400 0.244 0.000 2.510 192 K HA 0.094 4.403 4.320 -0.019 0.000 0.272 192 K C 1.398 178.125 176.600 0.211 0.000 1.025 192 K CA 1.894 58.398 56.287 0.362 0.000 1.134 192 K CB -0.252 32.465 32.500 0.362 0.000 0.827 192 K HN 0.974 nan 8.250 nan 0.000 0.485 193 G N 2.895 111.817 108.800 0.203 0.000 2.213 193 G HA2 -0.274 3.674 3.960 -0.019 0.000 0.236 193 G HA3 -0.274 3.674 3.960 -0.019 0.000 0.236 193 G C -0.260 174.689 174.900 0.081 0.000 0.991 193 G CA 0.184 45.359 45.100 0.125 0.000 0.629 193 G HN 0.552 nan 8.290 nan 0.000 0.517 194 K N 0.547 121.002 120.400 0.091 0.000 2.130 194 K HA 0.618 4.927 4.320 -0.019 0.000 0.268 194 K C 0.252 176.823 176.600 -0.048 0.000 0.983 194 K CA -0.631 55.624 56.287 -0.053 0.000 0.893 194 K CB 1.034 33.426 32.500 -0.180 0.000 1.066 194 K HN 0.198 nan 8.250 nan 0.000 0.450 195 R N 2.143 122.533 120.500 -0.184 0.000 2.346 195 R HA 0.291 4.619 4.340 -0.019 0.000 0.311 195 R C -1.078 175.035 176.300 -0.311 0.000 0.983 195 R CA -0.615 55.443 56.100 -0.071 0.000 0.880 195 R CB 0.754 31.063 30.300 0.016 0.000 1.100 195 R HN 0.464 nan 8.270 nan 0.000 0.453 196 Y N 1.096 121.300 120.300 -0.160 0.000 2.352 196 Y HA 0.313 4.851 4.550 -0.019 0.000 0.339 196 Y C 0.442 176.024 175.900 -0.531 0.000 0.992 196 Y CA -0.858 56.966 58.100 -0.459 0.000 1.100 196 Y CB 1.542 39.456 38.460 -0.910 0.000 1.192 196 Y HN 0.283 nan 8.280 nan 0.000 0.458 197 R N 4.005 124.165 120.500 -0.567 0.000 2.248 197 R HA 0.272 4.601 4.340 -0.019 0.000 0.337 197 R C -1.593 174.332 176.300 -0.624 0.000 1.106 197 R CA -0.276 55.385 56.100 -0.731 0.000 0.959 197 R CB -0.187 29.387 30.300 -1.211 0.000 1.075 197 R HN 0.479 nan 8.270 nan 0.000 0.480 198 F N 3.224 122.834 119.950 -0.568 0.000 2.411 198 F HA 0.348 4.863 4.527 -0.019 0.000 0.350 198 F C 0.736 176.102 175.800 -0.724 0.000 1.114 198 F CA -0.448 57.115 58.000 -0.729 0.000 1.135 198 F CB 1.248 39.561 39.000 -1.145 0.000 1.120 198 F HN 0.241 nan 8.300 nan 0.000 0.495 199 R N 4.008 124.367 120.500 -0.236 0.000 2.247 199 R HA 0.391 4.719 4.340 -0.019 0.000 0.329 199 R C -1.279 174.892 176.300 -0.216 0.000 1.014 199 R CA -0.935 55.032 56.100 -0.221 0.000 0.907 199 R CB 1.094 31.302 30.300 -0.153 0.000 1.146 199 R HN 0.423 nan 8.270 nan 0.000 0.499 200 L N 4.284 125.364 121.223 -0.238 0.000 2.265 200 L HA 0.352 4.681 4.340 -0.019 0.000 0.288 200 L C -0.910 175.800 176.870 -0.267 0.000 1.058 200 L CA -0.330 54.353 54.840 -0.263 0.000 0.809 200 L CB 1.595 43.498 42.059 -0.261 0.000 1.179 200 L HN 0.253 nan 8.230 nan 0.000 0.429 201 V N 3.987 123.711 119.914 -0.317 0.000 2.483 201 V HA 0.394 4.503 4.120 -0.019 0.000 0.297 201 V C 0.030 175.816 176.094 -0.513 0.000 1.027 201 V CA -0.621 61.424 62.300 -0.425 0.000 0.855 201 V CB 1.472 33.062 31.823 -0.388 0.000 0.995 201 V HN 0.801 nan 8.190 nan 0.000 0.424 202 S N 5.204 120.545 115.700 -0.600 0.000 2.416 202 S HA 0.419 4.877 4.470 -0.019 0.000 0.287 202 S C 0.562 174.547 174.600 -1.025 0.000 1.139 202 S CA -0.538 57.303 58.200 -0.598 0.000 1.058 202 S CB 0.088 63.046 63.200 -0.404 0.000 0.967 202 S HN 0.634 nan 8.310 nan 0.000 0.495 203 L N 4.076 124.790 121.223 -0.849 0.000 2.653 203 L HA 0.226 4.555 4.340 -0.019 0.000 0.232 203 L C 1.231 177.902 176.870 -0.332 0.000 1.169 203 L CA -0.269 53.995 54.840 -0.959 0.000 0.951 203 L CB -0.276 41.523 42.059 -0.434 0.000 1.181 203 L HN 0.548 nan 8.230 nan 0.000 0.460 204 S N -0.673 114.891 115.700 -0.228 0.000 2.549 204 S HA -0.062 4.396 4.470 -0.019 0.000 0.283 204 S C 1.196 175.958 174.600 0.270 0.000 1.320 204 S CA -0.445 57.805 58.200 0.082 0.000 1.058 204 S CB 1.006 64.270 63.200 0.105 0.000 0.882 204 S HN 0.453 nan 8.310 nan 0.000 0.498 205 c N 5.026 123.779 118.600 0.254 0.000 2.514 205 c HA 0.213 4.772 4.570 -0.019 0.000 0.271 205 c C 1.503 175.611 174.090 0.031 0.000 1.399 205 c CA 0.786 57.117 56.329 0.002 0.000 1.765 205 c CB -1.282 41.081 42.510 -0.245 0.000 1.893 205 c HN 0.943 nan 8.230 nan 0.000 0.531 206 N N -0.406 118.400 118.700 0.176 0.000 2.844 206 N HA 0.191 4.919 4.740 -0.019 0.000 0.347 206 N C -2.605 172.975 175.510 0.116 0.000 0.787 206 N CA 0.287 53.468 53.050 0.218 0.000 1.609 206 N CB -0.362 38.424 38.487 0.498 0.000 0.995 206 N HN 0.135 nan 8.380 nan 0.000 1.595 207 P HA 0.171 nan 4.420 nan 0.000 0.269 207 P C -0.910 176.165 177.300 -0.375 0.000 1.215 207 P CA 0.121 62.970 63.100 -0.419 0.000 0.780 207 P CB 0.433 31.645 31.700 -0.814 0.000 0.898 208 N N 0.992 119.464 118.700 -0.381 0.000 2.458 208 N HA 0.335 5.064 4.740 -0.019 0.000 0.271 208 N C -0.858 174.226 175.510 -0.709 0.000 1.210 208 N CA -0.462 52.327 53.050 -0.435 0.000 0.978 208 N CB 0.328 38.484 38.487 -0.553 0.000 1.206 208 N HN 0.422 nan 8.380 nan 0.000 0.536 209 H N -2.125 116.784 119.070 -0.269 0.000 2.771 209 H HA 0.441 4.986 4.556 -0.019 0.000 0.361 209 H C -0.992 174.252 175.328 -0.139 0.000 1.108 209 H CA -0.774 55.172 56.048 -0.170 0.000 1.201 209 H CB 2.015 31.716 29.762 -0.103 0.000 1.681 209 H HN 0.533 nan 8.280 nan 0.000 0.534 210 T N 3.614 118.176 114.554 0.013 0.000 2.753 210 T HA 0.218 4.557 4.350 -0.019 0.000 0.297 210 T C -0.884 173.868 174.700 0.086 0.000 0.981 210 T CA -0.478 61.625 62.100 0.006 0.000 0.956 210 T CB -0.182 68.667 68.868 -0.032 0.000 0.936 210 T HN 0.306 nan 8.240 nan 0.000 0.463 211 F N 4.112 124.016 119.950 -0.076 0.000 2.420 211 F HA 0.635 5.150 4.527 -0.019 0.000 0.342 211 F C 0.267 175.981 175.800 -0.143 0.000 1.113 211 F CA -0.345 57.601 58.000 -0.089 0.000 1.059 211 F CB 0.894 39.828 39.000 -0.111 0.000 1.128 211 F HN 0.567 nan 8.300 nan 0.000 0.475 212 S N 5.616 120.875 115.700 -0.735 0.000 2.607 212 S HA 0.768 5.227 4.470 -0.019 0.000 0.273 212 S C -1.244 172.936 174.600 -0.700 0.000 1.148 212 S CA -0.926 56.927 58.200 -0.579 0.000 0.833 212 S CB 1.788 64.814 63.200 -0.290 0.000 1.130 212 S HN 0.577 nan 8.310 nan 0.000 0.470 213 I N 1.508 121.828 120.570 -0.417 0.000 2.468 213 I HA 0.303 4.461 4.170 -0.019 0.000 0.285 213 I C -1.211 174.863 176.117 -0.072 0.000 1.039 213 I CA -0.694 60.442 61.300 -0.273 0.000 1.074 213 I CB 1.668 39.509 38.000 -0.265 0.000 1.228 213 I HN 0.568 nan 8.210 nan 0.000 0.436 214 D N 5.200 125.599 120.400 -0.001 0.000 2.658 214 D HA 0.125 4.754 4.640 -0.019 0.000 0.230 214 D C 1.300 177.725 176.300 0.209 0.000 1.118 214 D CA 1.797 55.863 54.000 0.110 0.000 0.848 214 D CB 0.618 41.536 40.800 0.197 0.000 1.160 214 D HN 0.940 nan 8.370 nan 0.000 0.497 215 G N 1.756 110.612 108.800 0.093 0.000 2.184 215 G HA2 -0.279 3.670 3.960 -0.019 0.000 0.264 215 G HA3 -0.279 3.670 3.960 -0.019 0.000 0.264 215 G C 0.065 174.768 174.900 -0.329 0.000 0.975 215 G CA 0.547 45.606 45.100 -0.067 0.000 0.642 215 G HN 0.700 nan 8.290 nan 0.000 0.536 216 H N -0.143 118.854 119.070 -0.121 0.000 2.768 216 H HA 0.634 5.179 4.556 -0.019 0.000 0.371 216 H C 0.038 175.316 175.328 -0.083 0.000 1.151 216 H CA -0.799 55.190 56.048 -0.099 0.000 1.165 216 H CB 1.154 30.850 29.762 -0.110 0.000 1.722 216 H HN 0.156 nan 8.280 nan 0.000 0.543 217 N N 1.183 119.919 118.700 0.060 0.000 2.478 217 N HA 0.468 5.197 4.740 -0.019 0.000 0.275 217 N C -0.943 174.581 175.510 0.024 0.000 1.221 217 N CA -0.557 52.498 53.050 0.009 0.000 0.979 217 N CB 1.290 39.777 38.487 0.000 0.000 1.202 217 N HN 0.366 nan 8.380 nan 0.000 0.564 218 L N 0.486 121.685 121.223 -0.039 0.000 2.409 218 L HA 0.385 4.713 4.340 -0.019 0.000 0.272 218 L C -0.425 176.460 176.870 0.026 0.000 0.980 218 L CA -0.675 54.133 54.840 -0.053 0.000 0.826 218 L CB 1.995 43.806 42.059 -0.414 0.000 1.268 218 L HN 0.276 nan 8.230 nan 0.000 0.407 219 T N 4.117 118.748 114.554 0.128 0.000 2.781 219 T HA 0.482 4.821 4.350 -0.019 0.000 0.305 219 T C 0.259 175.017 174.700 0.098 0.000 1.001 219 T CA -0.246 61.908 62.100 0.089 0.000 0.950 219 T CB 0.240 69.159 68.868 0.086 0.000 0.955 219 T HN 0.267 nan 8.240 nan 0.000 0.471 220 I N 4.665 125.269 120.570 0.057 0.000 2.533 220 I HA 0.176 4.335 4.170 -0.019 0.000 0.284 220 I C 1.380 177.507 176.117 0.017 0.000 1.109 220 I CA 0.173 61.513 61.300 0.066 0.000 1.412 220 I CB 0.661 38.675 38.000 0.024 0.000 1.396 220 I HN 0.707 nan 8.210 nan 0.000 0.543 221 I N 1.581 122.122 120.570 -0.049 0.000 4.439 221 I HA 0.437 4.596 4.170 -0.019 0.000 0.331 221 I C 0.329 176.420 176.117 -0.044 0.000 1.345 221 I CA -0.018 61.134 61.300 -0.247 0.000 1.193 221 I CB 0.535 38.055 38.000 -0.799 0.000 1.221 221 I HN 0.517 nan 8.210 nan 0.000 0.429 222 E N 1.591 121.810 120.200 0.031 0.000 2.331 222 E HA 0.562 4.901 4.350 -0.019 0.000 0.275 222 E C -1.796 174.824 176.600 0.032 0.000 0.895 222 E CA -0.604 55.819 56.400 0.038 0.000 0.753 222 E CB 3.648 33.330 29.700 -0.030 0.000 1.216 222 E HN 0.027 nan 8.360 nan 0.000 0.434 223 V N 3.710 123.599 119.914 -0.043 0.000 2.482 223 V HA 0.169 4.278 4.120 -0.019 0.000 0.295 223 V C -0.845 175.080 176.094 -0.281 0.000 1.026 223 V CA -0.792 61.394 62.300 -0.190 0.000 0.856 223 V CB 1.533 33.349 31.823 -0.012 0.000 1.001 223 V HN 0.855 nan 8.190 nan 0.000 0.424 224 D N 4.342 124.482 120.400 -0.433 0.000 2.720 224 D HA -0.224 4.405 4.640 -0.019 0.000 0.229 224 D C 1.120 177.170 176.300 -0.416 0.000 1.198 224 D CA 1.708 55.461 54.000 -0.412 0.000 0.639 224 D CB -0.884 39.728 40.800 -0.314 0.000 1.003 224 D HN 1.407 nan 8.370 nan 0.000 0.411 225 S N -4.263 111.148 115.700 -0.481 0.000 2.765 225 S HA -0.255 4.203 4.470 -0.019 0.000 0.266 225 S C 0.040 174.520 174.600 -0.200 0.000 1.302 225 S CA 0.733 58.632 58.200 -0.501 0.000 1.274 225 S CB -1.471 61.263 63.200 -0.777 0.000 1.559 225 S HN 0.469 nan 8.310 nan 0.000 0.658 226 V N 3.227 123.066 119.914 -0.126 0.000 2.370 226 V HA 0.489 4.598 4.120 -0.019 0.000 0.283 226 V C 0.230 176.342 176.094 0.030 0.000 1.023 226 V CA -0.823 61.465 62.300 -0.020 0.000 0.857 226 V CB 1.500 33.338 31.823 0.026 0.000 0.985 226 V HN 0.491 nan 8.190 nan 0.000 0.443 227 N N 3.324 122.064 118.700 0.067 0.000 2.440 227 N HA 0.085 4.814 4.740 -0.019 0.000 0.265 227 N C 0.232 175.851 175.510 0.182 0.000 1.239 227 N CA 0.169 53.312 53.050 0.155 0.000 0.909 227 N CB 0.983 39.531 38.487 0.102 0.000 1.066 227 N HN 0.838 nan 8.380 nan 0.000 0.474 228 S N 1.481 117.336 115.700 0.258 0.000 2.608 228 S HA 0.291 4.750 4.470 -0.019 0.000 0.291 228 S C 0.024 174.807 174.600 0.305 0.000 1.146 228 S CA -0.986 57.354 58.200 0.234 0.000 1.043 228 S CB 1.449 64.757 63.200 0.180 0.000 1.037 228 S HN 0.467 nan 8.310 nan 0.000 0.520 229 Q N 2.263 122.202 119.800 0.232 0.000 2.348 229 Q HA 0.082 4.411 4.340 -0.019 0.000 0.331 229 Q C -2.064 174.053 176.000 0.195 0.000 1.099 229 Q CA -0.534 55.398 55.803 0.214 0.000 1.021 229 Q CB -0.179 28.672 28.738 0.189 0.000 1.166 229 Q HN 0.511 nan 8.270 nan 0.000 0.393 230 P HA 0.047 nan 4.420 nan 0.000 0.276 230 P C -1.200 176.154 177.300 0.089 0.000 1.235 230 P CA -0.086 63.077 63.100 0.105 0.000 0.772 230 P CB 0.632 32.396 31.700 0.106 0.000 0.871 231 L N 2.507 123.768 121.223 0.063 0.000 2.406 231 L HA 0.404 4.732 4.340 -0.019 0.000 0.270 231 L C -0.186 176.697 176.870 0.022 0.000 0.982 231 L CA -0.633 54.236 54.840 0.049 0.000 0.843 231 L CB 1.573 43.658 42.059 0.045 0.000 1.225 231 L HN 0.317 nan 8.230 nan 0.000 0.412 232 E N 4.411 124.624 120.200 0.023 0.000 2.259 232 E HA 0.599 4.937 4.350 -0.019 0.000 0.281 232 E C -1.172 175.419 176.600 -0.016 0.000 1.027 232 E CA -0.553 55.853 56.400 0.010 0.000 0.838 232 E CB 1.183 30.896 29.700 0.021 0.000 1.066 232 E HN 0.560 nan 8.360 nan 0.000 0.401 233 V N 1.405 121.293 119.914 -0.044 0.000 3.159 233 V HA 0.422 4.531 4.120 -0.019 0.000 0.308 233 V C -0.383 175.662 176.094 -0.082 0.000 1.190 233 V CA -0.636 61.623 62.300 -0.069 0.000 1.037 233 V CB 1.955 33.712 31.823 -0.110 0.000 1.060 233 V HN 0.788 nan 8.190 nan 0.000 0.437 234 D N 0.252 120.604 120.400 -0.081 0.000 2.469 234 D HA 0.273 4.902 4.640 -0.019 0.000 0.213 234 D C 0.450 176.684 176.300 -0.110 0.000 1.135 234 D CA 0.762 54.709 54.000 -0.088 0.000 0.834 234 D CB 0.561 41.324 40.800 -0.062 0.000 1.009 234 D HN 1.134 nan 8.370 nan 0.000 0.507 235 S N -0.517 115.117 115.700 -0.110 0.000 2.537 235 S HA 0.650 5.108 4.470 -0.019 0.000 0.271 235 S C -1.332 173.202 174.600 -0.111 0.000 1.148 235 S CA -0.990 57.148 58.200 -0.103 0.000 0.868 235 S CB 1.264 64.417 63.200 -0.078 0.000 1.115 235 S HN 0.096 nan 8.310 nan 0.000 0.461 236 I N 1.994 122.514 120.570 -0.082 0.000 2.439 236 I HA 0.375 4.533 4.170 -0.019 0.000 0.285 236 I C -0.278 175.786 176.117 -0.089 0.000 1.021 236 I CA -0.361 60.851 61.300 -0.147 0.000 1.091 236 I CB 1.991 39.848 38.000 -0.238 0.000 1.242 236 I HN 0.747 nan 8.210 nan 0.000 0.439 237 Q N 7.061 126.791 119.800 -0.117 0.000 2.314 237 Q HA 0.498 4.826 4.340 -0.019 0.000 0.257 237 Q C -1.222 174.632 176.000 -0.243 0.000 0.975 237 Q CA -0.207 55.483 55.803 -0.190 0.000 0.933 237 Q CB 1.561 30.179 28.738 -0.201 0.000 1.195 237 Q HN 0.645 nan 8.270 nan 0.000 0.426 238 I N 4.583 124.986 120.570 -0.278 0.000 2.436 238 I HA 0.379 4.537 4.170 -0.019 0.000 0.289 238 I C -1.350 174.570 176.117 -0.328 0.000 1.010 238 I CA -0.884 60.340 61.300 -0.127 0.000 1.098 238 I CB 0.832 38.843 38.000 0.018 0.000 1.266 238 I HN 0.593 nan 8.210 nan 0.000 0.434 239 F N 5.417 125.373 119.950 0.009 0.000 2.378 239 F HA 0.540 5.055 4.527 -0.019 0.000 0.325 239 F C 1.097 176.837 175.800 -0.101 0.000 1.097 239 F CA -0.357 57.624 58.000 -0.032 0.000 1.079 239 F CB 1.026 40.017 39.000 -0.015 0.000 1.240 239 F HN 0.501 nan 8.300 nan 0.000 0.519 240 A N 1.960 124.825 122.820 0.074 0.000 2.591 240 A HA 0.318 4.627 4.320 -0.019 0.000 0.244 240 A C 1.003 178.444 177.584 -0.239 0.000 1.031 240 A CA 0.618 52.618 52.037 -0.062 0.000 0.767 240 A CB -1.102 17.936 19.000 0.062 0.000 0.942 240 A HN 1.933 nan 8.150 nan 0.000 0.514 241 A N 1.495 124.017 122.820 -0.497 0.000 3.553 241 A HA -0.180 4.128 4.320 -0.019 0.000 0.261 241 A C 0.605 177.860 177.584 -0.548 0.000 1.096 241 A CA 1.490 53.127 52.037 -0.666 0.000 1.308 241 A CB -2.350 15.992 19.000 -1.097 0.000 1.084 241 A HN 0.964 nan 8.150 nan 0.000 0.914 242 Q N -1.017 118.548 119.800 -0.392 0.000 2.382 242 Q HA 0.632 4.961 4.340 -0.019 0.000 0.229 242 Q C -0.037 175.681 176.000 -0.471 0.000 1.006 242 Q CA -0.074 55.515 55.803 -0.357 0.000 0.916 242 Q CB 0.430 29.041 28.738 -0.212 0.000 1.235 242 Q HN 0.507 nan 8.270 nan 0.000 0.512 243 R N 0.405 120.581 120.500 -0.540 0.000 2.651 243 R HA 0.474 4.803 4.340 -0.019 0.000 0.278 243 R C -1.751 174.176 176.300 -0.621 0.000 1.010 243 R CA -0.478 55.328 56.100 -0.490 0.000 0.896 243 R CB 1.336 31.372 30.300 -0.440 0.000 1.211 243 R HN 0.470 nan 8.270 nan 0.000 0.456 244 Y N -0.366 119.823 120.300 -0.185 0.000 2.442 244 Y HA 0.467 5.006 4.550 -0.019 0.000 0.344 244 Y C -0.131 175.691 175.900 -0.130 0.000 0.976 244 Y CA -0.741 57.290 58.100 -0.115 0.000 1.040 244 Y CB 2.686 41.124 38.460 -0.037 0.000 1.228 244 Y HN 0.450 nan 8.280 nan 0.000 0.451 245 S N 4.041 119.753 115.700 0.021 0.000 2.499 245 S HA 0.599 5.058 4.470 -0.019 0.000 0.279 245 S C -0.991 173.639 174.600 0.050 0.000 1.219 245 S CA -0.577 57.575 58.200 -0.080 0.000 1.062 245 S CB -0.140 62.972 63.200 -0.147 0.000 0.978 245 S HN 0.462 nan 8.310 nan 0.000 0.489 246 F N 0.725 120.660 119.950 -0.025 0.000 2.551 246 F HA 0.799 5.315 4.527 -0.019 0.000 0.316 246 F C -0.887 174.922 175.800 0.015 0.000 1.089 246 F CA -1.390 56.605 58.000 -0.008 0.000 0.915 246 F CB 0.496 39.502 39.000 0.010 0.000 1.186 246 F HN 0.181 nan 8.300 nan 0.000 0.456 247 V N 4.217 124.263 119.914 0.219 0.000 2.465 247 V HA 0.373 4.482 4.120 -0.019 0.000 0.279 247 V C -0.341 175.965 176.094 0.353 0.000 1.045 247 V CA -0.600 61.804 62.300 0.173 0.000 0.938 247 V CB 1.324 33.224 31.823 0.130 0.000 0.986 247 V HN 0.859 nan 8.190 nan 0.000 0.467 248 L N 4.081 125.524 121.223 0.366 0.000 2.305 248 L HA 0.583 4.912 4.340 -0.019 0.000 0.284 248 L C -0.372 176.677 176.870 0.299 0.000 1.013 248 L CA -0.346 54.734 54.840 0.401 0.000 0.819 248 L CB 1.476 43.866 42.059 0.551 0.000 1.227 248 L HN 0.590 nan 8.230 nan 0.000 0.417 249 D N 4.508 125.064 120.400 0.260 0.000 2.316 249 D HA 0.254 4.882 4.640 -0.019 0.000 0.245 249 D C 0.047 176.518 176.300 0.285 0.000 1.171 249 D CA -0.027 54.110 54.000 0.229 0.000 0.856 249 D CB 1.858 42.759 40.800 0.169 0.000 1.090 249 D HN 0.630 nan 8.370 nan 0.000 0.476 250 A N 4.364 127.343 122.820 0.265 0.000 3.135 250 A HA 0.066 4.375 4.320 -0.019 0.000 0.253 250 A C 0.639 178.483 177.584 0.434 0.000 1.638 250 A CA -0.534 51.642 52.037 0.233 0.000 1.295 250 A CB -0.713 18.245 19.000 -0.069 0.000 1.106 250 A HN 0.518 nan 8.150 nan 0.000 0.648 251 N N -0.617 118.304 118.700 0.368 0.000 2.338 251 N HA 0.074 4.802 4.740 -0.019 0.000 0.251 251 N C -0.201 175.393 175.510 0.140 0.000 1.199 251 N CA -0.255 52.938 53.050 0.238 0.000 0.879 251 N CB 0.205 38.779 38.487 0.144 0.000 1.159 251 N HN 0.376 nan 8.380 nan 0.000 0.514 252 Q N 0.358 120.242 119.800 0.140 0.000 2.364 252 Q HA 0.620 4.949 4.340 -0.019 0.000 0.204 252 Q C -0.279 175.606 176.000 -0.193 0.000 1.002 252 Q CA -0.832 54.916 55.803 -0.091 0.000 1.012 252 Q CB 0.703 29.253 28.738 -0.314 0.000 1.188 252 Q HN 0.296 nan 8.270 nan 0.000 0.522 253 A N 0.478 123.206 122.820 -0.154 0.000 2.440 253 A HA 0.283 4.591 4.320 -0.019 0.000 0.251 253 A C -0.016 177.357 177.584 -0.353 0.000 1.089 253 A CA -0.428 51.509 52.037 -0.167 0.000 0.779 253 A CB 0.116 19.061 19.000 -0.092 0.000 1.022 253 A HN 0.386 nan 8.150 nan 0.000 0.492 254 V N 4.096 123.857 119.914 -0.254 0.000 2.475 254 V HA 0.163 4.272 4.120 -0.019 0.000 0.292 254 V C 0.312 176.311 176.094 -0.157 0.000 1.003 254 V CA 1.063 63.255 62.300 -0.181 0.000 1.120 254 V CB -0.493 31.342 31.823 0.020 0.000 0.937 254 V HN 1.043 nan 8.190 nan 0.000 0.476 255 D N 3.550 123.868 120.400 -0.138 0.000 2.792 255 D HA 0.216 4.845 4.640 -0.019 0.000 0.335 255 D C -1.128 175.071 176.300 -0.169 0.000 1.353 255 D CA -0.666 53.186 54.000 -0.246 0.000 0.839 255 D CB 1.379 41.863 40.800 -0.528 0.000 1.396 255 D HN 0.364 nan 8.370 nan 0.000 0.479 256 N N 0.293 118.805 118.700 -0.313 0.000 2.498 256 N HA 0.392 5.120 4.740 -0.019 0.000 0.287 256 N C -1.021 174.217 175.510 -0.454 0.000 1.097 256 N CA 0.096 52.991 53.050 -0.259 0.000 0.973 256 N CB 0.988 39.291 38.487 -0.307 0.000 1.153 256 N HN 0.268 nan 8.380 nan 0.000 0.472 257 Y N -0.482 119.718 120.300 -0.167 0.000 2.457 257 Y HA 0.265 4.804 4.550 -0.019 0.000 0.343 257 Y C -0.533 175.256 175.900 -0.184 0.000 0.994 257 Y CA -0.921 57.100 58.100 -0.130 0.000 1.031 257 Y CB 1.086 39.579 38.460 0.054 0.000 1.246 257 Y HN 0.438 nan 8.280 nan 0.000 0.449 258 W N 4.300 125.612 121.300 0.020 0.000 2.251 258 W HA 0.419 5.068 4.660 -0.019 0.000 0.327 258 W C -0.364 176.052 176.519 -0.171 0.000 1.361 258 W CA -0.103 57.179 57.345 -0.105 0.000 1.234 258 W CB 0.388 29.729 29.460 -0.199 0.000 1.212 258 W HN 0.261 nan 8.180 nan 0.000 0.557 259 I N 4.824 125.445 120.570 0.085 0.000 2.342 259 I HA 0.311 4.470 4.170 -0.019 0.000 0.291 259 I C 0.250 176.265 176.117 -0.170 0.000 1.010 259 I CA -0.665 60.546 61.300 -0.148 0.000 1.308 259 I CB 0.630 38.555 38.000 -0.124 0.000 1.400 259 I HN 0.305 nan 8.210 nan 0.000 0.488 260 R N 5.282 125.553 120.500 -0.381 0.000 2.562 260 R HA 0.783 5.112 4.340 -0.019 0.000 0.298 260 R C -0.837 175.368 176.300 -0.159 0.000 0.961 260 R CA -0.814 55.126 56.100 -0.267 0.000 0.881 260 R CB 2.116 32.103 30.300 -0.522 0.000 1.159 260 R HN 0.694 nan 8.270 nan 0.000 0.450 261 A N 2.978 125.871 122.820 0.121 0.000 2.855 261 A HA 0.228 4.537 4.320 -0.019 0.000 0.313 261 A C -1.062 176.638 177.584 0.194 0.000 1.173 261 A CA -0.708 51.428 52.037 0.164 0.000 0.753 261 A CB 0.457 19.524 19.000 0.113 0.000 1.200 261 A HN 0.599 nan 8.150 nan 0.000 0.442 262 N N 3.184 121.970 118.700 0.143 0.000 2.422 262 N HA 0.508 5.237 4.740 -0.019 0.000 0.264 262 N C -2.682 172.758 175.510 -0.117 0.000 1.063 262 N CA -1.646 51.365 53.050 -0.065 0.000 0.959 262 N CB 1.454 39.872 38.487 -0.114 0.000 1.087 262 N HN 0.317 nan 8.380 nan 0.000 0.483 263 P HA 0.153 nan 4.420 nan 0.000 0.276 263 P C 0.291 177.374 177.300 -0.362 0.000 1.252 263 P CA -0.320 62.512 63.100 -0.447 0.000 0.802 263 P CB 0.704 32.112 31.700 -0.487 0.000 1.035 264 N N 0.833 119.298 118.700 -0.391 0.000 2.381 264 N HA -0.090 4.639 4.740 -0.019 0.000 0.182 264 N C 0.279 175.793 175.510 0.007 0.000 1.025 264 N CA 1.095 54.058 53.050 -0.146 0.000 0.888 264 N CB -0.634 37.844 38.487 -0.015 0.000 0.965 264 N HN 0.539 nan 8.380 nan 0.000 0.438 265 F N -4.370 115.503 119.950 -0.129 0.000 2.745 265 F HA 0.743 5.260 4.527 -0.017 0.000 0.316 265 F C 0.617 176.358 175.800 -0.099 0.000 1.155 265 F CA -0.543 57.400 58.000 -0.095 0.000 0.937 265 F CB 1.087 40.051 39.000 -0.060 0.000 1.361 265 F HN 0.167 nan 8.300 nan 0.000 0.472 266 G N 1.484 110.352 108.800 0.114 0.000 2.578 266 G HA2 -0.187 3.761 3.960 -0.019 0.000 0.232 266 G HA3 -0.187 3.761 3.960 -0.019 0.000 0.232 266 G C -1.317 173.537 174.900 -0.076 0.000 1.176 266 G CA -0.347 44.746 45.100 -0.012 0.000 0.968 266 G HN 1.062 nan 8.290 nan 0.000 0.583 267 N N 1.232 119.851 118.700 -0.134 0.000 2.439 267 N HA 0.455 5.184 4.740 -0.019 0.000 0.243 267 N C 0.318 175.707 175.510 -0.202 0.000 1.088 267 N CA 0.215 53.176 53.050 -0.149 0.000 0.940 267 N CB 1.618 40.017 38.487 -0.148 0.000 1.180 267 N HN 0.915 nan 8.380 nan 0.000 0.505 268 V N 0.483 120.272 119.914 -0.208 0.000 2.966 268 V HA 0.976 5.085 4.120 -0.019 0.000 0.317 268 V C 0.975 176.832 176.094 -0.394 0.000 1.070 268 V CA -0.203 61.922 62.300 -0.290 0.000 1.008 268 V CB 0.878 32.572 31.823 -0.214 0.000 1.070 268 V HN 0.774 nan 8.190 nan 0.000 0.457 269 G N 1.997 110.398 108.800 -0.665 0.000 2.632 269 G HA2 -0.158 3.791 3.960 -0.019 0.000 0.224 269 G HA3 -0.158 3.791 3.960 -0.019 0.000 0.224 269 G C -0.677 173.523 174.900 -1.166 0.000 1.341 269 G CA 0.364 44.937 45.100 -0.879 0.000 0.880 269 G HN 1.485 nan 8.290 nan 0.000 0.566 270 F N 0.548 120.384 119.950 -0.189 0.000 2.837 270 F HA 0.341 4.857 4.527 -0.018 0.000 0.328 270 F C 0.539 176.175 175.800 -0.274 0.000 1.173 270 F CA -0.244 57.591 58.000 -0.275 0.000 1.160 270 F CB 0.588 39.358 39.000 -0.384 0.000 1.115 270 F HN 0.525 nan 8.300 nan 0.000 0.512 271 D N 0.432 120.780 120.400 -0.087 0.000 2.455 271 D HA 0.375 5.004 4.640 -0.019 0.000 0.241 271 D C 1.445 177.702 176.300 -0.072 0.000 1.138 271 D CA 1.982 55.938 54.000 -0.074 0.000 0.877 271 D CB 0.843 41.604 40.800 -0.065 0.000 1.187 271 D HN 0.483 nan 8.370 nan 0.000 0.451 272 G N 2.370 111.139 108.800 -0.052 0.000 2.189 272 G HA2 -0.225 3.723 3.960 -0.019 0.000 0.267 272 G HA3 -0.225 3.723 3.960 -0.019 0.000 0.267 272 G C 1.059 175.938 174.900 -0.033 0.000 0.975 272 G CA 0.482 45.569 45.100 -0.021 0.000 0.644 272 G HN 1.660 nan 8.290 nan 0.000 0.537 273 G N -0.498 108.209 108.800 -0.154 0.000 2.147 273 G HA2 -0.133 3.816 3.960 -0.019 0.000 0.244 273 G HA3 -0.133 3.816 3.960 -0.019 0.000 0.244 273 G C 0.660 175.504 174.900 -0.094 0.000 1.005 273 G CA 0.747 45.690 45.100 -0.261 0.000 0.713 273 G HN 2.274 nan 8.290 nan 0.000 0.515 274 I N -3.663 116.866 120.570 -0.069 0.000 3.112 274 I HA 0.377 4.535 4.170 -0.019 0.000 0.284 274 I C 0.915 177.027 176.117 -0.009 0.000 1.227 274 I CA 0.308 61.581 61.300 -0.046 0.000 1.369 274 I CB 0.250 38.199 38.000 -0.084 0.000 1.376 274 I HN 0.059 nan 8.210 nan 0.000 0.608 275 N N 1.644 120.340 118.700 -0.007 0.000 2.725 275 N HA -0.183 4.546 4.740 -0.019 0.000 0.249 275 N C -0.868 174.737 175.510 0.158 0.000 1.103 275 N CA 1.205 54.283 53.050 0.046 0.000 0.707 275 N CB -1.238 37.199 38.487 -0.084 0.000 1.043 275 N HN 0.770 nan 8.380 nan 0.000 0.553 276 S N -1.452 114.305 115.700 0.095 0.000 2.556 276 S HA 0.925 5.383 4.470 -0.019 0.000 0.271 276 S C -0.222 174.471 174.600 0.155 0.000 1.135 276 S CA -0.167 58.099 58.200 0.110 0.000 0.858 276 S CB 2.854 66.058 63.200 0.008 0.000 1.114 276 S HN 0.494 nan 8.310 nan 0.000 0.468 277 A N 1.010 123.938 122.820 0.181 0.000 2.507 277 A HA 0.933 5.242 4.320 -0.019 0.000 0.284 277 A C -1.714 175.949 177.584 0.132 0.000 1.281 277 A CA -0.740 51.380 52.037 0.139 0.000 0.744 277 A CB 0.750 19.777 19.000 0.045 0.000 1.332 277 A HN 0.695 nan 8.150 nan 0.000 0.454 278 I N 0.469 121.044 120.570 0.008 0.000 2.418 278 I HA 0.339 4.497 4.170 -0.019 0.000 0.287 278 I C -1.085 174.989 176.117 -0.072 0.000 1.008 278 I CA -0.556 60.693 61.300 -0.085 0.000 1.104 278 I CB 1.782 39.692 38.000 -0.151 0.000 1.264 278 I HN 0.458 nan 8.210 nan 0.000 0.438 279 L N 7.344 128.537 121.223 -0.051 0.000 2.268 279 L HA 0.370 4.699 4.340 -0.019 0.000 0.289 279 L C 0.116 177.033 176.870 0.077 0.000 1.064 279 L CA 0.071 54.886 54.840 -0.042 0.000 0.824 279 L CB 0.194 42.198 42.059 -0.091 0.000 1.202 279 L HN 0.522 nan 8.230 nan 0.000 0.433 280 R N 4.048 124.565 120.500 0.027 0.000 2.215 280 R HA 0.276 4.605 4.340 -0.019 0.000 0.337 280 R C -1.067 175.307 176.300 0.124 0.000 1.010 280 R CA -0.590 55.558 56.100 0.080 0.000 0.871 280 R CB 0.358 30.662 30.300 0.007 0.000 1.134 280 R HN 0.461 nan 8.270 nan 0.000 0.477 281 Y N 2.425 122.768 120.300 0.071 0.000 2.597 281 Y HA -0.062 4.476 4.550 -0.019 0.000 0.336 281 Y C 0.686 176.612 175.900 0.044 0.000 1.216 281 Y CA 0.424 58.569 58.100 0.075 0.000 1.463 281 Y CB 0.339 38.882 38.460 0.138 0.000 1.303 281 Y HN 0.539 nan 8.280 nan 0.000 0.576 282 D N 1.423 121.918 120.400 0.158 0.000 2.506 282 D HA 0.180 4.808 4.640 -0.019 0.000 0.234 282 D C 1.264 177.630 176.300 0.109 0.000 1.143 282 D CA 1.782 55.846 54.000 0.106 0.000 0.871 282 D CB 0.677 41.530 40.800 0.087 0.000 1.190 282 D HN 0.831 nan 8.370 nan 0.000 0.459 283 G N 0.779 109.619 108.800 0.066 0.000 2.284 283 G HA2 -0.231 3.717 3.960 -0.019 0.000 0.247 283 G HA3 -0.231 3.717 3.960 -0.019 0.000 0.247 283 G C 0.539 175.456 174.900 0.030 0.000 1.012 283 G CA 0.405 45.532 45.100 0.046 0.000 0.618 283 G HN 0.901 nan 8.290 nan 0.000 0.521 284 A N 2.051 124.895 122.820 0.041 0.000 2.445 284 A HA 0.628 4.937 4.320 -0.019 0.000 0.242 284 A C -0.751 176.823 177.584 -0.018 0.000 1.075 284 A CA -0.117 51.921 52.037 0.002 0.000 0.777 284 A CB 0.067 19.073 19.000 0.008 0.000 1.013 284 A HN 0.386 nan 8.150 nan 0.000 0.493 285 P HA 0.187 nan 4.420 nan 0.000 0.270 285 P C -0.263 177.005 177.300 -0.053 0.000 1.223 285 P CA 0.081 63.155 63.100 -0.043 0.000 0.785 285 P CB 0.598 32.266 31.700 -0.054 0.000 0.923 286 A N 1.724 124.518 122.820 -0.044 0.000 3.091 286 A HA 0.457 4.766 4.320 -0.019 0.000 0.264 286 A C 0.399 177.949 177.584 -0.058 0.000 1.673 286 A CA -0.272 51.737 52.037 -0.045 0.000 1.362 286 A CB -1.226 17.756 19.000 -0.028 0.000 1.137 286 A HN 0.425 nan 8.150 nan 0.000 0.617 287 V N -2.424 117.437 119.914 -0.088 0.000 3.114 287 V HA 0.536 4.645 4.120 -0.019 0.000 0.308 287 V C -0.454 175.535 176.094 -0.176 0.000 1.168 287 V CA -1.285 60.954 62.300 -0.102 0.000 1.015 287 V CB 1.318 33.087 31.823 -0.091 0.000 1.050 287 V HN 0.519 nan 8.190 nan 0.000 0.433 288 E N 2.571 122.659 120.200 -0.186 0.000 2.413 288 E HA 0.258 4.597 4.350 -0.019 0.000 0.263 288 E C -2.350 173.953 176.600 -0.494 0.000 1.015 288 E CA -1.131 55.053 56.400 -0.359 0.000 0.916 288 E CB 0.392 29.995 29.700 -0.162 0.000 0.947 288 E HN 0.620 nan 8.360 nan 0.000 0.440 289 P HA -0.048 nan 4.420 nan 0.000 0.271 289 P C 0.228 177.239 177.300 -0.481 0.000 1.233 289 P CA 0.174 62.777 63.100 -0.828 0.000 0.789 289 P CB 0.492 31.415 31.700 -1.295 0.000 0.951 290 T N -5.098 109.311 114.554 -0.241 0.000 3.231 290 T HA 0.141 4.479 4.350 -0.019 0.000 0.292 290 T C 0.385 175.106 174.700 0.035 0.000 1.001 290 T CA -0.333 61.766 62.100 -0.002 0.000 0.920 290 T CB -1.152 67.695 68.868 -0.034 0.000 1.140 290 T HN 0.450 nan 8.240 nan 0.000 0.525 291 T N 1.386 115.937 114.554 -0.005 0.000 2.855 291 T HA 0.393 4.732 4.350 -0.019 0.000 0.314 291 T C -0.151 174.648 174.700 0.166 0.000 1.077 291 T CA -0.468 61.665 62.100 0.054 0.000 1.095 291 T CB 0.308 69.212 68.868 0.059 0.000 0.987 291 T HN 0.435 nan 8.240 nan 0.000 0.546 292 N N 0.008 118.758 118.700 0.083 0.000 2.362 292 N HA 0.360 5.088 4.740 -0.019 0.000 0.299 292 N C -0.989 174.523 175.510 0.003 0.000 1.170 292 N CA -0.953 52.121 53.050 0.041 0.000 0.825 292 N CB 1.597 40.093 38.487 0.016 0.000 1.299 292 N HN 0.764 nan 8.380 nan 0.000 0.502 293 Q N 0.818 120.584 119.800 -0.056 0.000 2.288 293 Q HA 0.262 4.591 4.340 -0.019 0.000 0.254 293 Q C -0.689 175.285 176.000 -0.042 0.000 0.932 293 Q CA -0.358 55.395 55.803 -0.083 0.000 0.902 293 Q CB 0.611 29.257 28.738 -0.152 0.000 1.203 293 Q HN 0.740 nan 8.270 nan 0.000 0.415 294 T N 0.043 114.574 114.554 -0.038 0.000 2.945 294 T HA 0.399 4.738 4.350 -0.019 0.000 0.286 294 T C -0.028 174.654 174.700 -0.029 0.000 1.025 294 T CA -0.854 61.230 62.100 -0.026 0.000 1.039 294 T CB 1.475 70.330 68.868 -0.022 0.000 1.068 294 T HN 0.502 nan 8.240 nan 0.000 0.497 295 T N 2.422 116.964 114.554 -0.021 0.000 2.928 295 T HA 0.219 4.557 4.350 -0.019 0.000 0.305 295 T C 0.628 175.313 174.700 -0.025 0.000 1.035 295 T CA -0.213 61.876 62.100 -0.019 0.000 1.145 295 T CB 0.602 69.462 68.868 -0.013 0.000 0.963 295 T HN 0.799 nan 8.240 nan 0.000 0.545 296 S N 1.932 117.616 115.700 -0.027 0.000 2.481 296 S HA 0.186 4.644 4.470 -0.019 0.000 0.276 296 S C 1.142 175.728 174.600 -0.025 0.000 1.247 296 S CA -0.715 57.465 58.200 -0.033 0.000 1.053 296 S CB 0.041 63.218 63.200 -0.038 0.000 0.925 296 S HN 0.639 nan 8.310 nan 0.000 0.491 297 V N 2.639 122.538 119.914 -0.024 0.000 3.661 297 V HA 0.516 4.625 4.120 -0.019 0.000 0.271 297 V C 0.455 176.539 176.094 -0.016 0.000 1.315 297 V CA 0.311 62.601 62.300 -0.017 0.000 1.072 297 V CB -0.430 31.384 31.823 -0.014 0.000 0.830 297 V HN 0.746 nan 8.190 nan 0.000 0.443 298 K N 2.695 123.080 120.400 -0.024 0.000 3.022 298 K HA 0.411 4.719 4.320 -0.019 0.000 0.178 298 K C -2.821 173.758 176.600 -0.036 0.000 1.089 298 K CA -1.687 54.586 56.287 -0.023 0.000 0.916 298 K CB 1.308 33.795 32.500 -0.022 0.000 1.159 298 K HN 0.362 nan 8.250 nan 0.000 0.592 299 P HA -0.050 nan 4.420 nan 0.000 0.269 299 P C -0.195 177.075 177.300 -0.050 0.000 1.215 299 P CA -0.633 62.440 63.100 -0.046 0.000 0.780 299 P CB 0.723 32.405 31.700 -0.031 0.000 0.898 300 L N 2.540 123.716 121.223 -0.080 0.000 2.453 300 L HA 0.248 4.577 4.340 -0.019 0.000 0.272 300 L C 0.008 176.856 176.870 -0.037 0.000 1.182 300 L CA 0.512 55.300 54.840 -0.087 0.000 0.858 300 L CB -0.716 41.237 42.059 -0.176 0.000 1.120 300 L HN 0.380 nan 8.230 nan 0.000 0.474 301 N N 2.865 121.553 118.700 -0.020 0.000 2.346 301 N HA 0.155 4.884 4.740 -0.019 0.000 0.289 301 N C 0.303 175.814 175.510 0.002 0.000 1.027 301 N CA -0.336 52.717 53.050 0.004 0.000 0.864 301 N CB 1.409 39.898 38.487 0.002 0.000 1.370 301 N HN 0.832 nan 8.380 nan 0.000 0.481 302 E N 2.168 122.384 120.200 0.027 0.000 2.160 302 E HA -0.152 4.186 4.350 -0.019 0.000 0.195 302 E C 1.383 177.956 176.600 -0.044 0.000 0.991 302 E CA 1.530 57.945 56.400 0.025 0.000 0.810 302 E CB 0.203 29.935 29.700 0.053 0.000 0.742 302 E HN 0.548 nan 8.360 nan 0.000 0.466 303 V N -1.109 118.774 119.914 -0.052 0.000 2.759 303 V HA -0.150 3.959 4.120 -0.019 0.000 0.256 303 V C 1.259 177.261 176.094 -0.153 0.000 1.080 303 V CA 1.907 64.154 62.300 -0.088 0.000 1.101 303 V CB -0.286 31.511 31.823 -0.043 0.000 0.698 303 V HN 0.073 nan 8.190 nan 0.000 0.477 304 D N 0.570 120.909 120.400 -0.102 0.000 2.347 304 D HA 0.210 4.838 4.640 -0.019 0.000 0.213 304 D C 0.787 176.980 176.300 -0.178 0.000 0.985 304 D CA 0.426 54.391 54.000 -0.058 0.000 0.879 304 D CB -0.046 40.760 40.800 0.009 0.000 0.919 304 D HN 0.455 nan 8.370 nan 0.000 0.526 305 L N 1.253 122.325 121.223 -0.252 0.000 2.349 305 L HA 0.234 4.562 4.340 -0.019 0.000 0.275 305 L C 0.320 176.920 176.870 -0.450 0.000 1.115 305 L CA 0.069 54.795 54.840 -0.189 0.000 0.820 305 L CB 0.743 42.790 42.059 -0.021 0.000 1.135 305 L HN 0.007 nan 8.230 nan 0.000 0.445 306 H N 1.413 120.549 119.070 0.111 0.000 2.930 306 H HA 0.344 4.889 4.556 -0.019 0.000 0.371 306 H C -2.541 172.866 175.328 0.131 0.000 1.169 306 H CA -2.037 54.084 56.048 0.122 0.000 1.157 306 H CB 2.036 31.859 29.762 0.101 0.000 1.789 306 H HN 0.290 nan 8.280 nan 0.000 0.547 307 P HA -0.069 nan 4.420 nan 0.000 0.269 307 P C 1.059 178.446 177.300 0.144 0.000 1.209 307 P CA -0.311 62.896 63.100 0.178 0.000 0.776 307 P CB 0.980 32.762 31.700 0.137 0.000 0.876 308 L N 4.210 125.500 121.223 0.111 0.000 2.046 308 L HA -0.044 4.284 4.340 -0.019 0.000 0.208 308 L C 0.322 177.213 176.870 0.035 0.000 1.077 308 L CA 2.004 56.888 54.840 0.073 0.000 0.747 308 L CB -0.196 41.869 42.059 0.010 0.000 0.896 308 L HN 0.082 nan 8.230 nan 0.000 0.432 309 V N -0.097 119.828 119.914 0.019 0.000 2.513 309 V HA 0.329 4.438 4.120 -0.019 0.000 0.299 309 V C 0.474 176.575 176.094 0.011 0.000 1.035 309 V CA -0.865 61.437 62.300 0.003 0.000 0.889 309 V CB 1.339 33.152 31.823 -0.017 0.000 0.988 309 V HN 0.157 nan 8.190 nan 0.000 0.440 310 S N 3.092 118.803 115.700 0.019 0.000 2.544 310 S HA 0.215 4.674 4.470 -0.019 0.000 0.290 310 S C 0.258 174.863 174.600 0.008 0.000 1.276 310 S CA 0.101 58.321 58.200 0.033 0.000 1.075 310 S CB 0.095 63.316 63.200 0.035 0.000 0.849 310 S HN 0.855 nan 8.310 nan 0.000 0.494 311 T N 6.081 120.646 114.554 0.019 0.000 2.930 311 T HA 0.364 4.703 4.350 -0.019 0.000 0.313 311 T C -2.514 172.234 174.700 0.081 0.000 1.019 311 T CA -1.098 60.963 62.100 -0.065 0.000 1.004 311 T CB 1.375 70.036 68.868 -0.345 0.000 0.987 311 T HN 0.366 nan 8.240 nan 0.000 0.456 312 P HA 0.209 nan 4.420 nan 0.000 0.268 312 P C -0.189 177.295 177.300 0.306 0.000 1.205 312 P CA -0.351 62.851 63.100 0.170 0.000 0.771 312 P CB 0.690 32.456 31.700 0.110 0.000 0.858 313 V N 5.155 125.262 119.914 0.321 0.000 2.637 313 V HA 0.103 4.211 4.120 -0.019 0.000 0.296 313 V C -1.733 174.499 176.094 0.230 0.000 1.046 313 V CA -1.148 61.355 62.300 0.337 0.000 1.066 313 V CB -0.074 31.909 31.823 0.267 0.000 0.968 313 V HN 0.607 nan 8.190 nan 0.000 0.483 314 P HA 0.402 nan 4.420 nan 0.000 0.268 314 P C 0.492 177.828 177.300 0.059 0.000 1.205 314 P CA 1.329 64.501 63.100 0.120 0.000 0.771 314 P CB 0.437 32.196 31.700 0.099 0.000 0.858 315 G N 0.583 109.395 108.800 0.020 0.000 2.466 315 G HA2 0.281 4.230 3.960 -0.019 0.000 0.218 315 G HA3 0.281 4.230 3.960 -0.019 0.000 0.218 315 G C -0.530 174.346 174.900 -0.040 0.000 1.237 315 G CA -0.173 44.911 45.100 -0.026 0.000 0.954 315 G HN 0.810 nan 8.290 nan 0.000 0.580 316 S N 0.186 115.825 115.700 -0.102 0.000 2.536 316 S HA 0.826 5.285 4.470 -0.019 0.000 0.287 316 S C -1.586 172.838 174.600 -0.293 0.000 1.101 316 S CA -0.633 57.486 58.200 -0.134 0.000 0.950 316 S CB 1.954 65.087 63.200 -0.112 0.000 1.056 316 S HN 0.533 nan 8.310 nan 0.000 0.481 317 P HA -0.054 nan 4.420 nan 0.000 0.279 317 P C -0.042 176.801 177.300 -0.760 0.000 1.334 317 P CA 1.197 64.029 63.100 -0.447 0.000 0.744 317 P CB -0.438 31.194 31.700 -0.114 0.000 1.173 318 S N -3.042 112.182 115.700 -0.793 0.000 2.548 318 S HA 0.402 4.861 4.470 -0.019 0.000 0.286 318 S C -0.175 174.130 174.600 -0.491 0.000 1.098 318 S CA -0.772 57.118 58.200 -0.515 0.000 0.930 318 S CB 1.563 64.609 63.200 -0.255 0.000 1.070 318 S HN -0.161 nan 8.310 nan 0.000 0.480 319 S N 1.863 117.416 115.700 -0.245 0.000 2.998 319 S HA 0.346 4.805 4.470 -0.019 0.000 0.348 319 S C 1.463 175.971 174.600 -0.153 0.000 1.210 319 S CA 1.316 59.414 58.200 -0.169 0.000 1.118 319 S CB -1.390 61.683 63.200 -0.211 0.000 0.832 319 S HN 2.389 nan 8.310 nan 0.000 0.516 320 G N 3.678 112.406 108.800 -0.119 0.000 2.176 320 G HA2 -0.203 3.745 3.960 -0.019 0.000 0.252 320 G HA3 -0.203 3.745 3.960 -0.019 0.000 0.252 320 G C 0.467 175.296 174.900 -0.118 0.000 1.024 320 G CA 0.074 45.112 45.100 -0.104 0.000 0.755 320 G HN 1.321 nan 8.290 nan 0.000 0.507 321 G N -0.311 108.392 108.800 -0.161 0.000 3.353 321 G HA2 0.588 4.537 3.960 -0.019 0.000 0.247 321 G HA3 0.588 4.537 3.960 -0.019 0.000 0.247 321 G C 0.526 175.357 174.900 -0.114 0.000 1.025 321 G CA 0.710 45.721 45.100 -0.148 0.000 1.863 321 G HN 1.713 nan 8.290 nan 0.000 0.635 322 V N -3.834 116.022 119.914 -0.096 0.000 3.141 322 V HA 0.536 4.644 4.120 -0.019 0.000 0.312 322 V C 0.372 176.417 176.094 -0.081 0.000 1.157 322 V CA -0.918 61.328 62.300 -0.090 0.000 1.041 322 V CB 1.973 33.732 31.823 -0.107 0.000 1.071 322 V HN 0.062 nan 8.190 nan 0.000 0.441 323 D N 0.252 120.603 120.400 -0.081 0.000 2.183 323 D HA 0.067 4.696 4.640 -0.019 0.000 0.203 323 D C 0.478 176.738 176.300 -0.066 0.000 0.969 323 D CA 1.519 55.480 54.000 -0.064 0.000 0.842 323 D CB 0.468 41.234 40.800 -0.055 0.000 0.957 323 D HN 0.634 nan 8.370 nan 0.000 0.484 324 K N -0.124 120.221 120.400 -0.092 0.000 2.565 324 K HA 0.537 4.845 4.320 -0.019 0.000 0.251 324 K C -1.900 174.635 176.600 -0.108 0.000 0.956 324 K CA -0.486 55.752 56.287 -0.080 0.000 0.809 324 K CB 2.252 34.717 32.500 -0.059 0.000 1.267 324 K HN -0.115 nan 8.250 nan 0.000 0.438 325 A N 5.085 127.854 122.820 -0.085 0.000 2.331 325 A HA 0.748 5.057 4.320 -0.019 0.000 0.320 325 A C -0.942 176.588 177.584 -0.090 0.000 1.138 325 A CA -0.746 51.231 52.037 -0.100 0.000 0.790 325 A CB 0.456 19.404 19.000 -0.087 0.000 1.206 325 A HN 0.677 nan 8.150 nan 0.000 0.470 326 I N 1.979 122.469 120.570 -0.134 0.000 2.466 326 I HA 0.259 4.418 4.170 -0.019 0.000 0.289 326 I C -0.407 175.570 176.117 -0.235 0.000 1.026 326 I CA -0.589 60.625 61.300 -0.142 0.000 1.078 326 I CB 2.299 40.194 38.000 -0.175 0.000 1.249 326 I HN 0.744 nan 8.210 nan 0.000 0.429 327 N N 6.573 125.159 118.700 -0.190 0.000 2.438 327 N HA 0.440 5.168 4.740 -0.019 0.000 0.282 327 N C -0.961 174.382 175.510 -0.278 0.000 1.037 327 N CA -0.442 52.455 53.050 -0.254 0.000 0.942 327 N CB 0.903 39.291 38.487 -0.165 0.000 1.136 327 N HN 0.365 nan 8.380 nan 0.000 0.481 328 M N 2.853 122.185 119.600 -0.447 0.000 2.080 328 M HA 0.357 4.826 4.480 -0.019 0.000 0.350 328 M C -0.545 175.502 176.300 -0.423 0.000 1.143 328 M CA -0.789 54.292 55.300 -0.365 0.000 1.064 328 M CB 0.349 32.685 32.600 -0.440 0.000 1.429 328 M HN 0.548 nan 8.290 nan 0.000 0.418 329 A N 4.476 127.202 122.820 -0.158 0.000 2.276 329 A HA 0.701 5.009 4.320 -0.019 0.000 0.300 329 A C -0.663 177.019 177.584 0.163 0.000 1.235 329 A CA -0.365 51.607 52.037 -0.109 0.000 0.867 329 A CB 0.042 19.041 19.000 -0.003 0.000 1.137 329 A HN 0.566 nan 8.150 nan 0.000 0.527 330 F N 1.620 121.700 119.950 0.218 0.000 2.384 330 F HA 0.468 4.982 4.527 -0.021 0.000 0.338 330 F C 0.600 176.554 175.800 0.258 0.000 1.103 330 F CA -0.863 57.347 58.000 0.351 0.000 1.157 330 F CB 1.032 40.291 39.000 0.433 0.000 1.167 330 F HN 0.640 nan 8.300 nan 0.000 0.529 331 N N 0.636 119.643 118.700 0.511 0.000 2.647 331 N HA 0.679 5.407 4.740 -0.019 0.000 0.266 331 N C -2.053 173.658 175.510 0.335 0.000 1.373 331 N CA -0.637 52.598 53.050 0.309 0.000 0.807 331 N CB 2.489 41.040 38.487 0.107 0.000 1.513 331 N HN 0.411 nan 8.380 nan 0.000 0.505 332 F N 1.451 121.381 119.950 -0.032 0.000 2.622 332 F HA 0.377 4.899 4.527 -0.008 0.000 0.318 332 F C -1.167 174.540 175.800 -0.155 0.000 1.135 332 F CA -0.846 56.999 58.000 -0.259 0.000 1.015 332 F CB 1.339 39.955 39.000 -0.642 0.000 1.275 332 F HN 0.579 nan 8.300 nan 0.000 0.457 333 N N 2.841 121.064 118.700 -0.793 0.000 2.282 333 N HA 0.378 5.107 4.740 -0.019 0.000 0.240 333 N C 0.831 175.919 175.510 -0.704 0.000 1.182 333 N CA 0.296 53.016 53.050 -0.550 0.000 0.874 333 N CB 1.002 39.364 38.487 -0.209 0.000 1.126 333 N HN 1.132 nan 8.380 nan 0.000 0.516 334 G N 0.008 107.940 108.800 -1.447 0.000 2.313 334 G HA2 -0.338 3.611 3.960 -0.019 0.000 0.215 334 G HA3 -0.338 3.611 3.960 -0.019 0.000 0.215 334 G C 0.925 175.600 174.900 -0.374 0.000 1.023 334 G CA 0.660 45.336 45.100 -0.706 0.000 0.626 334 G HN 0.850 nan 8.290 nan 0.000 0.503 335 S N -0.466 115.004 115.700 -0.383 0.000 2.613 335 S HA 0.413 4.872 4.470 -0.019 0.000 0.235 335 S C 0.393 175.073 174.600 0.133 0.000 1.073 335 S CA 0.941 59.169 58.200 0.046 0.000 0.899 335 S CB 0.501 63.700 63.200 -0.001 0.000 0.818 335 S HN 0.495 nan 8.310 nan 0.000 0.484 336 N N -0.083 118.518 118.700 -0.164 0.000 2.240 336 N HA 0.666 5.395 4.740 -0.019 0.000 0.302 336 N C -1.770 173.607 175.510 -0.222 0.000 1.106 336 N CA -0.531 52.462 53.050 -0.095 0.000 0.778 336 N CB 1.321 39.661 38.487 -0.245 0.000 1.431 336 N HN 0.139 nan 8.380 nan 0.000 0.479 337 F N 0.825 120.735 119.950 -0.066 0.000 2.399 337 F HA 0.606 5.125 4.527 -0.013 0.000 0.328 337 F C -0.407 175.270 175.800 -0.205 0.000 1.084 337 F CA -0.282 57.651 58.000 -0.111 0.000 1.053 337 F CB 0.803 39.465 39.000 -0.562 0.000 1.209 337 F HN 0.267 nan 8.300 nan 0.000 0.502 338 F N 1.945 122.085 119.950 0.317 0.000 2.576 338 F HA 0.627 5.144 4.527 -0.017 0.000 0.313 338 F C -0.582 175.540 175.800 0.536 0.000 1.078 338 F CA -1.047 57.173 58.000 0.366 0.000 0.921 338 F CB 1.656 40.792 39.000 0.228 0.000 1.232 338 F HN 0.077 nan 8.300 nan 0.000 0.459 339 I N 2.502 123.472 120.570 0.667 0.000 2.436 339 I HA 0.280 4.438 4.170 -0.019 0.000 0.289 339 I C -0.431 175.963 176.117 0.461 0.000 1.010 339 I CA -0.948 60.719 61.300 0.611 0.000 1.098 339 I CB 1.528 39.864 38.000 0.558 0.000 1.266 339 I HN 0.562 nan 8.210 nan 0.000 0.434 340 N N 5.090 124.007 118.700 0.362 0.000 2.702 340 N HA -0.223 4.506 4.740 -0.019 0.000 0.255 340 N C 0.932 176.591 175.510 0.249 0.000 0.983 340 N CA 1.434 54.641 53.050 0.262 0.000 0.768 340 N CB -0.745 37.905 38.487 0.272 0.000 0.918 340 N HN 1.183 nan 8.380 nan 0.000 0.540 341 G N -2.726 106.242 108.800 0.280 0.000 2.176 341 G HA2 -0.092 3.857 3.960 -0.019 0.000 0.253 341 G HA3 -0.092 3.857 3.960 -0.019 0.000 0.253 341 G C 0.069 175.193 174.900 0.374 0.000 0.979 341 G CA 0.619 45.856 45.100 0.228 0.000 0.641 341 G HN 1.182 nan 8.290 nan 0.000 0.530 342 A N -0.173 122.912 122.820 0.443 0.000 2.319 342 A HA 0.835 5.143 4.320 -0.019 0.000 0.310 342 A C 0.081 177.879 177.584 0.356 0.000 1.152 342 A CA 0.619 52.884 52.037 0.381 0.000 0.783 342 A CB 1.598 20.760 19.000 0.270 0.000 1.184 342 A HN 1.381 nan 8.150 nan 0.000 0.474 343 S N 2.267 118.036 115.700 0.114 0.000 2.457 343 S HA 0.537 4.995 4.470 -0.019 0.000 0.289 343 S C -0.501 174.147 174.600 0.080 0.000 1.163 343 S CA -0.383 57.734 58.200 -0.138 0.000 1.078 343 S CB -0.115 62.654 63.200 -0.719 0.000 0.987 343 S HN 0.562 nan 8.310 nan 0.000 0.482 344 F N 5.764 125.771 119.950 0.095 0.000 2.504 344 F HA 0.435 4.951 4.527 -0.018 0.000 0.369 344 F C -0.342 175.524 175.800 0.109 0.000 1.082 344 F CA 0.187 58.277 58.000 0.151 0.000 1.216 344 F CB 0.580 39.718 39.000 0.231 0.000 1.108 344 F HN 0.291 nan 8.300 nan 0.000 0.554 345 V N 8.182 127.831 119.914 -0.443 0.000 2.483 345 V HA 0.320 4.429 4.120 -0.019 0.000 0.297 345 V C -2.079 173.761 176.094 -0.424 0.000 1.027 345 V CA -1.801 60.351 62.300 -0.246 0.000 0.855 345 V CB 1.582 33.309 31.823 -0.160 0.000 0.995 345 V HN 0.628 nan 8.190 nan 0.000 0.424 346 P HA 0.195 nan 4.420 nan 0.000 0.265 346 P C -2.606 174.560 177.300 -0.223 0.000 1.193 346 P CA -0.813 62.259 63.100 -0.046 0.000 0.765 346 P CB 0.114 31.852 31.700 0.065 0.000 0.823 347 P HA 0.129 nan 4.420 nan 0.000 0.279 347 P C 0.850 178.072 177.300 -0.131 0.000 1.252 347 P CA -0.182 62.843 63.100 -0.125 0.000 0.811 347 P CB 0.584 32.259 31.700 -0.042 0.000 1.035 348 T N 0.172 114.660 114.554 -0.111 0.000 2.684 348 T HA -0.031 4.307 4.350 -0.019 0.000 0.267 348 T C 0.887 175.614 174.700 0.046 0.000 1.036 348 T CA 1.185 63.243 62.100 -0.069 0.000 1.148 348 T CB -0.265 68.576 68.868 -0.045 0.000 0.863 348 T HN 0.222 nan 8.240 nan 0.000 0.436 349 V N 3.811 123.751 119.914 0.043 0.000 2.364 349 V HA 0.274 4.383 4.120 -0.019 0.000 0.272 349 V C -2.341 173.806 176.094 0.088 0.000 1.036 349 V CA -2.423 59.912 62.300 0.058 0.000 0.880 349 V CB 0.992 32.834 31.823 0.033 0.000 0.991 349 V HN 0.133 nan 8.190 nan 0.000 0.460 350 P HA -0.024 nan 4.420 nan 0.000 0.264 350 P C 1.201 178.549 177.300 0.080 0.000 1.179 350 P CA 0.305 63.460 63.100 0.091 0.000 0.763 350 P CB 0.579 32.297 31.700 0.029 0.000 0.806 351 V N 3.348 123.297 119.914 0.058 0.000 2.324 351 V HA -0.258 3.850 4.120 -0.019 0.000 0.250 351 V C 2.164 178.280 176.094 0.037 0.000 1.060 351 V CA 2.034 64.359 62.300 0.041 0.000 1.042 351 V CB -1.106 30.732 31.823 0.025 0.000 0.650 351 V HN 0.543 nan 8.190 nan 0.000 0.450 352 L N -0.441 120.811 121.223 0.048 0.000 2.093 352 L HA -0.085 4.244 4.340 -0.019 0.000 0.208 352 L C 2.138 179.103 176.870 0.158 0.000 1.085 352 L CA 1.767 56.644 54.840 0.060 0.000 0.755 352 L CB -0.582 41.514 42.059 0.062 0.000 0.904 352 L HN 0.281 nan 8.230 nan 0.000 0.435 353 L N -0.533 120.849 121.223 0.266 0.000 2.141 353 L HA -0.184 4.145 4.340 -0.019 0.000 0.209 353 L C 2.446 179.395 176.870 0.130 0.000 1.094 353 L CA 1.670 56.673 54.840 0.273 0.000 0.763 353 L CB -0.672 41.497 42.059 0.183 0.000 0.908 353 L HN 0.445 nan 8.230 nan 0.000 0.437 354 Q N -0.625 119.227 119.800 0.087 0.000 2.050 354 Q HA -0.198 4.131 4.340 -0.019 0.000 0.202 354 Q C 2.249 178.277 176.000 0.047 0.000 0.980 354 Q CA 2.121 57.957 55.803 0.055 0.000 0.840 354 Q CB -0.249 28.515 28.738 0.043 0.000 0.898 354 Q HN 0.551 nan 8.270 nan 0.000 0.424 355 I N 0.667 121.262 120.570 0.041 0.000 2.179 355 I HA -0.288 3.871 4.170 -0.019 0.000 0.242 355 I C 2.124 178.256 176.117 0.025 0.000 1.088 355 I CA 1.110 62.424 61.300 0.023 0.000 1.357 355 I CB -0.296 37.703 38.000 -0.001 0.000 1.051 355 I HN 0.196 nan 8.210 nan 0.000 0.409 356 L N -0.097 121.149 121.223 0.039 0.000 2.191 356 L HA -0.154 4.175 4.340 -0.019 0.000 0.212 356 L C 1.886 178.783 176.870 0.045 0.000 1.103 356 L CA 0.965 55.828 54.840 0.038 0.000 0.769 356 L CB -0.533 41.563 42.059 0.061 0.000 0.908 356 L HN 0.182 nan 8.230 nan 0.000 0.438 357 S N -0.374 115.357 115.700 0.052 0.000 2.710 357 S HA 0.274 4.733 4.470 -0.019 0.000 0.224 357 S C 1.369 175.987 174.600 0.029 0.000 0.948 357 S CA 0.590 58.814 58.200 0.041 0.000 0.949 357 S CB 0.465 63.691 63.200 0.044 0.000 0.778 357 S HN 0.659 nan 8.310 nan 0.000 0.498 358 G N 1.147 109.962 108.800 0.025 0.000 2.213 358 G HA2 -0.194 3.755 3.960 -0.019 0.000 0.226 358 G HA3 -0.194 3.755 3.960 -0.019 0.000 0.226 358 G C 0.221 175.133 174.900 0.019 0.000 0.992 358 G CA -0.330 44.782 45.100 0.020 0.000 0.632 358 G HN 0.828 nan 8.290 nan 0.000 0.511 359 A N 0.518 123.351 122.820 0.022 0.000 2.410 359 A HA 0.646 4.955 4.320 -0.019 0.000 0.292 359 A C 0.988 178.585 177.584 0.022 0.000 1.232 359 A CA 0.910 52.959 52.037 0.021 0.000 0.893 359 A CB 0.103 19.116 19.000 0.023 0.000 1.131 359 A HN 0.519 nan 8.150 nan 0.000 0.530 360 Q N 1.172 120.984 119.800 0.021 0.000 2.189 360 Q HA 0.079 4.408 4.340 -0.019 0.000 0.223 360 Q C 0.347 176.364 176.000 0.028 0.000 0.828 360 Q CA 0.584 56.401 55.803 0.024 0.000 0.967 360 Q CB 0.842 29.594 28.738 0.023 0.000 1.139 360 Q HN 0.882 nan 8.270 nan 0.000 0.497 361 T N -3.852 110.716 114.554 0.023 0.000 2.932 361 T HA 0.629 4.968 4.350 -0.019 0.000 0.289 361 T C 0.966 175.677 174.700 0.018 0.000 1.039 361 T CA -0.247 61.866 62.100 0.021 0.000 1.024 361 T CB 1.867 70.744 68.868 0.015 0.000 1.090 361 T HN -0.006 nan 8.240 nan 0.000 0.496 362 A N 0.467 123.294 122.820 0.011 0.000 2.019 362 A HA -0.066 4.243 4.320 -0.019 0.000 0.219 362 A C 2.276 179.855 177.584 -0.009 0.000 1.164 362 A CA 1.788 53.822 52.037 -0.005 0.000 0.644 362 A CB -1.042 17.935 19.000 -0.038 0.000 0.805 362 A HN 0.817 nan 8.150 nan 0.000 0.449 363 Q N 0.396 120.193 119.800 -0.005 0.000 2.124 363 Q HA -0.157 4.172 4.340 -0.019 0.000 0.202 363 Q C 0.948 176.947 176.000 -0.001 0.000 0.977 363 Q CA 2.165 57.965 55.803 -0.005 0.000 0.850 363 Q CB -0.298 28.439 28.738 -0.002 0.000 0.901 363 Q HN 0.603 nan 8.270 nan 0.000 0.429 364 D N -0.896 119.507 120.400 0.005 0.000 2.289 364 D HA 0.087 4.716 4.640 -0.019 0.000 0.207 364 D C -0.062 176.244 176.300 0.010 0.000 0.966 364 D CA 0.238 54.242 54.000 0.007 0.000 0.868 364 D CB 0.211 41.018 40.800 0.011 0.000 0.943 364 D HN 0.236 nan 8.370 nan 0.000 0.514 365 L N 0.836 122.066 121.223 0.013 0.000 2.375 365 L HA 0.344 4.672 4.340 -0.019 0.000 0.271 365 L C -0.005 176.874 176.870 0.015 0.000 1.107 365 L CA -0.410 54.443 54.840 0.021 0.000 0.806 365 L CB 1.224 43.305 42.059 0.036 0.000 1.146 365 L HN -0.237 nan 8.230 nan 0.000 0.447 366 L N 3.126 124.358 121.223 0.015 0.000 2.362 366 L HA 0.543 4.871 4.340 -0.019 0.000 0.271 366 L C -2.373 174.497 176.870 0.000 0.000 1.002 366 L CA -2.045 52.791 54.840 -0.007 0.000 0.818 366 L CB 2.100 44.145 42.059 -0.023 0.000 1.298 366 L HN 0.321 nan 8.230 nan 0.000 0.420 367 P HA 0.144 nan 4.420 nan 0.000 0.275 367 P C -0.798 176.478 177.300 -0.040 0.000 1.227 367 P CA -0.379 62.650 63.100 -0.120 0.000 0.781 367 P CB 0.856 32.361 31.700 -0.327 0.000 0.906 368 S N 1.801 117.479 115.700 -0.036 0.000 2.537 368 S HA 0.357 4.816 4.470 -0.019 0.000 0.286 368 S C 1.528 176.128 174.600 -0.001 0.000 1.299 368 S CA 0.915 59.106 58.200 -0.016 0.000 1.067 368 S CB -0.486 62.705 63.200 -0.015 0.000 0.864 368 S HN 0.917 nan 8.310 nan 0.000 0.494 369 G N 2.418 111.210 108.800 -0.014 0.000 2.159 369 G HA2 -0.264 3.684 3.960 -0.019 0.000 0.256 369 G HA3 -0.264 3.684 3.960 -0.019 0.000 0.256 369 G C 0.601 175.517 174.900 0.026 0.000 0.977 369 G CA 0.345 45.434 45.100 -0.018 0.000 0.652 369 G HN 0.656 nan 8.290 nan 0.000 0.531 370 S N -1.134 114.620 115.700 0.091 0.000 2.603 370 S HA 0.457 4.915 4.470 -0.019 0.000 0.232 370 S C 0.366 175.186 174.600 0.366 0.000 1.016 370 S CA 0.491 58.877 58.200 0.310 0.000 0.976 370 S CB 1.231 64.665 63.200 0.390 0.000 0.921 370 S HN 0.536 nan 8.310 nan 0.000 0.516 371 V N 2.395 122.387 119.914 0.131 0.000 2.448 371 V HA 0.473 4.581 4.120 -0.019 0.000 0.295 371 V C -1.473 174.625 176.094 0.006 0.000 1.025 371 V CA -0.697 61.713 62.300 0.184 0.000 0.859 371 V CB 0.987 32.897 31.823 0.146 0.000 0.988 371 V HN 0.286 nan 8.190 nan 0.000 0.431 372 Y N 3.076 123.461 120.300 0.142 0.000 2.356 372 Y HA 0.507 5.045 4.550 -0.020 0.000 0.334 372 Y C 0.180 176.147 175.900 0.113 0.000 0.958 372 Y CA -0.809 57.361 58.100 0.116 0.000 1.196 372 Y CB 1.807 40.340 38.460 0.120 0.000 1.137 372 Y HN 0.387 nan 8.280 nan 0.000 0.485 373 V N 6.032 126.054 119.914 0.180 0.000 2.488 373 V HA 0.217 4.325 4.120 -0.019 0.000 0.277 373 V C 0.043 176.226 176.094 0.148 0.000 1.046 373 V CA -0.448 61.938 62.300 0.143 0.000 0.986 373 V CB 0.490 32.365 31.823 0.086 0.000 0.989 373 V HN 0.572 nan 8.190 nan 0.000 0.475 374 L N 8.134 129.451 121.223 0.156 0.000 2.317 374 L HA 0.552 4.881 4.340 -0.019 0.000 0.281 374 L C -2.099 174.836 176.870 0.108 0.000 1.024 374 L CA -1.866 53.054 54.840 0.134 0.000 0.810 374 L CB 2.112 44.277 42.059 0.177 0.000 1.240 374 L HN 0.424 nan 8.230 nan 0.000 0.427 375 P HA 0.043 nan 4.420 nan 0.000 0.272 375 P C -0.411 176.935 177.300 0.077 0.000 1.240 375 P CA -0.336 62.801 63.100 0.063 0.000 0.791 375 P CB 1.140 32.862 31.700 0.037 0.000 0.978 376 S N 0.871 116.616 115.700 0.076 0.000 2.580 376 S HA 0.062 4.521 4.470 -0.019 0.000 0.274 376 S C 0.864 175.505 174.600 0.069 0.000 1.329 376 S CA -0.224 58.029 58.200 0.088 0.000 1.036 376 S CB -0.847 62.402 63.200 0.081 0.000 0.919 376 S HN 0.784 nan 8.310 nan 0.000 0.515 377 N N 0.642 119.391 118.700 0.081 0.000 2.740 377 N HA -0.209 4.519 4.740 -0.019 0.000 0.248 377 N C -0.641 174.889 175.510 0.033 0.000 1.062 377 N CA 0.466 53.553 53.050 0.062 0.000 0.704 377 N CB -1.095 37.426 38.487 0.056 0.000 0.968 377 N HN 0.659 nan 8.380 nan 0.000 0.547 378 A N 0.206 123.037 122.820 0.018 0.000 2.423 378 A HA 0.681 4.990 4.320 -0.019 0.000 0.304 378 A C 0.036 177.575 177.584 -0.075 0.000 1.104 378 A CA -0.027 51.995 52.037 -0.025 0.000 0.757 378 A CB 1.482 20.463 19.000 -0.031 0.000 1.313 378 A HN 0.539 nan 8.150 nan 0.000 0.423 379 S N 1.299 116.941 115.700 -0.097 0.000 2.525 379 S HA 0.726 5.184 4.470 -0.019 0.000 0.278 379 S C -0.325 174.128 174.600 -0.245 0.000 1.234 379 S CA -0.468 57.641 58.200 -0.152 0.000 1.058 379 S CB 0.524 63.672 63.200 -0.085 0.000 0.983 379 S HN 0.503 nan 8.310 nan 0.000 0.495 380 I N 1.868 122.169 120.570 -0.449 0.000 2.509 380 I HA 0.510 4.668 4.170 -0.019 0.000 0.293 380 I C -0.021 175.831 176.117 -0.440 0.000 1.020 380 I CA -0.551 60.416 61.300 -0.555 0.000 1.088 380 I CB 1.568 38.915 38.000 -1.089 0.000 1.267 380 I HN 0.894 nan 8.210 nan 0.000 0.430 381 E N 6.354 126.400 120.200 -0.256 0.000 2.210 381 E HA 0.677 5.015 4.350 -0.019 0.000 0.266 381 E C -1.583 174.923 176.600 -0.158 0.000 0.883 381 E CA -0.538 55.774 56.400 -0.146 0.000 0.761 381 E CB 2.003 31.656 29.700 -0.078 0.000 1.156 381 E HN 0.524 nan 8.360 nan 0.000 0.412 382 I N 3.402 123.885 120.570 -0.146 0.000 2.498 382 I HA 0.290 4.449 4.170 -0.019 0.000 0.290 382 I C -0.442 175.433 176.117 -0.404 0.000 1.032 382 I CA -0.877 60.227 61.300 -0.326 0.000 1.073 382 I CB 1.990 39.760 38.000 -0.384 0.000 1.251 382 I HN 0.470 nan 8.210 nan 0.000 0.426 383 S N 4.519 119.913 115.700 -0.510 0.000 2.537 383 S HA 0.706 5.165 4.470 -0.019 0.000 0.301 383 S C -0.787 173.401 174.600 -0.686 0.000 1.092 383 S CA -0.602 57.372 58.200 -0.377 0.000 1.048 383 S CB 1.422 64.522 63.200 -0.166 0.000 1.053 383 S HN 0.409 nan 8.310 nan 0.000 0.501 384 F N 1.442 121.232 119.950 -0.266 0.000 2.523 384 F HA 0.384 4.899 4.527 -0.020 0.000 0.322 384 F C -2.553 173.012 175.800 -0.392 0.000 1.361 384 F CA -2.275 55.468 58.000 -0.429 0.000 1.151 384 F CB 0.695 39.508 39.000 -0.312 0.000 1.391 384 F HN 0.319 nan 8.300 nan 0.000 0.566 385 P HA 0.008 nan 4.420 nan 0.000 0.261 385 P C 0.082 177.323 177.300 -0.099 0.000 1.183 385 P CA 0.357 63.370 63.100 -0.146 0.000 0.761 385 P CB 0.702 32.310 31.700 -0.153 0.000 0.785 386 A N 3.484 126.338 122.820 0.056 0.000 2.425 386 A HA 0.483 4.792 4.320 -0.019 0.000 0.249 386 A C 0.582 178.254 177.584 0.145 0.000 1.084 386 A CA 0.352 52.497 52.037 0.181 0.000 0.781 386 A CB -0.116 18.983 19.000 0.166 0.000 1.019 386 A HN 0.568 nan 8.150 nan 0.000 0.490 387 T N -0.023 114.669 114.554 0.230 0.000 2.923 387 T HA 0.512 4.851 4.350 -0.019 0.000 0.311 387 T C 0.801 175.612 174.700 0.185 0.000 1.183 387 T CA 0.229 62.430 62.100 0.169 0.000 1.020 387 T CB 1.318 70.275 68.868 0.149 0.000 1.165 387 T HN 1.439 nan 8.240 nan 0.000 0.482 388 A N 2.562 125.454 122.820 0.121 0.000 2.070 388 A HA 0.258 4.567 4.320 -0.019 0.000 0.220 388 A C 2.442 180.091 177.584 0.108 0.000 1.159 388 A CA 1.971 54.067 52.037 0.099 0.000 0.656 388 A CB -1.087 17.950 19.000 0.061 0.000 0.800 388 A HN 1.332 nan 8.150 nan 0.000 0.453 389 A N -0.798 122.099 122.820 0.129 0.000 2.131 389 A HA 0.319 4.628 4.320 -0.019 0.000 0.220 389 A C 1.383 179.069 177.584 0.171 0.000 1.158 389 A CA 1.359 53.478 52.037 0.136 0.000 0.665 389 A CB -0.504 18.578 19.000 0.138 0.000 0.795 389 A HN 1.239 nan 8.150 nan 0.000 0.460 390 A N 0.476 123.420 122.820 0.207 0.000 2.938 390 A HA 0.610 4.918 4.320 -0.019 0.000 0.344 390 A C -2.729 174.961 177.584 0.177 0.000 1.142 390 A CA -1.589 50.553 52.037 0.175 0.000 0.841 390 A CB 0.168 19.361 19.000 0.322 0.000 1.083 390 A HN 0.176 nan 8.150 nan 0.000 0.479 391 P HA 0.293 nan 4.420 nan 0.000 0.270 391 P C 1.079 178.306 177.300 -0.121 0.000 1.227 391 P CA 1.665 64.668 63.100 -0.161 0.000 0.788 391 P CB 0.572 32.063 31.700 -0.349 0.000 0.926 392 G N -1.274 107.442 108.800 -0.141 0.000 2.131 392 G HA2 -0.044 3.904 3.960 -0.019 0.000 0.223 392 G HA3 -0.044 3.904 3.960 -0.019 0.000 0.223 392 G C 0.368 175.079 174.900 -0.315 0.000 0.990 392 G CA -0.053 44.995 45.100 -0.087 0.000 0.671 392 G HN 0.805 nan 8.290 nan 0.000 0.521 393 A N 0.359 122.979 122.820 -0.333 0.000 2.366 393 A HA 0.695 5.004 4.320 -0.019 0.000 0.249 393 A C -1.255 176.243 177.584 -0.143 0.000 1.084 393 A CA -0.463 51.344 52.037 -0.383 0.000 0.794 393 A CB 0.166 19.142 19.000 -0.039 0.000 1.034 393 A HN 0.305 nan 8.150 nan 0.000 0.491 394 P HA 0.247 nan 4.420 nan 0.000 0.286 394 P C -0.936 176.286 177.300 -0.131 0.000 1.269 394 P CA -0.067 62.992 63.100 -0.068 0.000 0.787 394 P CB 0.438 32.138 31.700 0.000 0.000 0.920 395 H N 4.586 123.735 119.070 0.131 0.000 2.800 395 H HA 0.157 4.701 4.556 -0.019 0.000 0.291 395 H C -1.947 173.391 175.328 0.017 0.000 1.076 395 H CA -1.675 54.443 56.048 0.116 0.000 1.452 395 H CB 0.288 30.195 29.762 0.240 0.000 1.461 395 H HN 0.299 nan 8.280 nan 0.000 0.488 396 P HA 0.114 nan 4.420 nan 0.000 0.280 396 P C -0.478 176.758 177.300 -0.106 0.000 1.386 396 P CA -0.283 62.788 63.100 -0.048 0.000 0.899 396 P CB -0.232 31.487 31.700 0.032 0.000 1.098 397 F N 3.125 122.939 119.950 -0.227 0.000 2.399 397 F HA 0.315 4.829 4.527 -0.021 0.000 0.342 397 F C 1.270 177.009 175.800 -0.102 0.000 1.106 397 F CA 0.491 58.303 58.000 -0.313 0.000 1.196 397 F CB 0.675 39.248 39.000 -0.712 0.000 1.163 397 F HN 0.396 nan 8.300 nan 0.000 0.547 398 H N 3.434 122.405 119.070 -0.166 0.000 2.589 398 H HA 0.547 5.091 4.556 -0.019 0.000 0.351 398 H C -1.821 173.510 175.328 0.005 0.000 1.074 398 H CA -1.048 54.989 56.048 -0.020 0.000 1.203 398 H CB 1.517 31.283 29.762 0.007 0.000 1.558 398 H HN 0.520 nan 8.280 nan 0.000 0.522 399 L N 6.109 127.197 121.223 -0.225 0.000 2.280 399 L HA 0.319 4.647 4.340 -0.019 0.000 0.287 399 L C -0.568 176.037 176.870 -0.442 0.000 1.023 399 L CA -0.206 54.512 54.840 -0.204 0.000 0.819 399 L CB 0.309 42.360 42.059 -0.014 0.000 1.212 399 L HN 0.780 nan 8.230 nan 0.000 0.420 400 H N 3.850 122.659 119.070 -0.435 0.000 2.757 400 H HA 0.208 4.753 4.556 -0.019 0.000 0.370 400 H C 1.014 176.171 175.328 -0.285 0.000 1.172 400 H CA 0.697 56.620 56.048 -0.207 0.000 1.426 400 H CB 0.832 30.658 29.762 0.108 0.000 1.438 400 H HN 0.954 nan 8.280 nan 0.000 0.612 401 G N 1.516 110.061 108.800 -0.424 0.000 2.175 401 G HA2 -0.239 3.709 3.960 -0.019 0.000 0.265 401 G HA3 -0.239 3.709 3.960 -0.019 0.000 0.265 401 G C -0.022 174.227 174.900 -1.085 0.000 0.979 401 G CA 0.466 44.803 45.100 -1.273 0.000 0.663 401 G HN 0.805 nan 8.290 nan 0.000 0.533 402 H N -1.228 117.697 119.070 -0.241 0.000 3.046 402 H HA 0.502 5.047 4.556 -0.019 0.000 0.361 402 H C -0.878 174.504 175.328 0.090 0.000 1.235 402 H CA 0.017 55.975 56.048 -0.150 0.000 1.146 402 H CB 1.684 31.250 29.762 -0.327 0.000 1.859 402 H HN 0.120 nan 8.280 nan 0.000 0.548 403 T N 3.415 118.162 114.554 0.322 0.000 2.792 403 T HA 0.434 4.773 4.350 -0.019 0.000 0.280 403 T C -0.312 174.531 174.700 0.239 0.000 0.990 403 T CA -0.687 61.506 62.100 0.155 0.000 0.960 403 T CB 0.094 69.130 68.868 0.281 0.000 0.939 403 T HN 0.325 nan 8.240 nan 0.000 0.439 404 F N 0.683 120.764 119.950 0.219 0.000 2.541 404 F HA 0.907 5.423 4.527 -0.018 0.000 0.331 404 F C 0.048 175.711 175.800 -0.228 0.000 1.057 404 F CA -2.112 55.960 58.000 0.121 0.000 0.975 404 F CB 0.579 39.635 39.000 0.092 0.000 1.246 404 F HN 0.548 nan 8.300 nan 0.000 0.484 405 A N 1.167 123.801 122.820 -0.310 0.000 2.328 405 A HA 0.590 4.899 4.320 -0.019 0.000 0.284 405 A C -0.688 176.820 177.584 -0.126 0.000 1.160 405 A CA -0.650 50.859 52.037 -0.879 0.000 0.818 405 A CB 0.328 18.726 19.000 -1.003 0.000 1.087 405 A HN 0.711 nan 8.150 nan 0.000 0.504 406 V N 5.256 125.127 119.914 -0.070 0.000 2.299 406 V HA 0.100 4.209 4.120 -0.019 0.000 0.255 406 V C 1.403 177.464 176.094 -0.054 0.000 1.100 406 V CA 0.312 62.633 62.300 0.035 0.000 0.938 406 V CB 0.345 32.215 31.823 0.078 0.000 1.139 406 V HN 0.901 nan 8.190 nan 0.000 0.490 407 V N 2.189 122.074 119.914 -0.049 0.000 2.719 407 V HA 0.192 4.300 4.120 -0.019 0.000 0.252 407 V C 0.976 176.949 176.094 -0.201 0.000 1.065 407 V CA 0.785 63.032 62.300 -0.089 0.000 1.086 407 V CB -0.393 31.448 31.823 0.030 0.000 0.700 407 V HN 0.699 nan 8.190 nan 0.000 0.467 408 R N 0.136 120.507 120.500 -0.215 0.000 2.514 408 R HA 0.573 4.902 4.340 -0.019 0.000 0.296 408 R C -0.896 175.279 176.300 -0.209 0.000 1.012 408 R CA -0.113 55.766 56.100 -0.369 0.000 0.897 408 R CB 2.055 31.884 30.300 -0.785 0.000 1.184 408 R HN 0.380 nan 8.270 nan 0.000 0.440 409 S N 1.694 117.292 115.700 -0.170 0.000 2.687 409 S HA 0.582 5.040 4.470 -0.019 0.000 0.283 409 S C -0.350 174.192 174.600 -0.096 0.000 1.170 409 S CA -0.570 57.570 58.200 -0.101 0.000 1.008 409 S CB 1.657 64.816 63.200 -0.068 0.000 1.026 409 S HN 0.738 nan 8.310 nan 0.000 0.541 410 A N 0.532 123.310 122.820 -0.071 0.000 2.462 410 A HA 0.514 4.822 4.320 -0.019 0.000 0.243 410 A C 1.344 178.911 177.584 -0.029 0.000 1.076 410 A CA 0.303 52.309 52.037 -0.051 0.000 0.773 410 A CB -1.011 17.952 19.000 -0.061 0.000 1.010 410 A HN 1.815 nan 8.150 nan 0.000 0.493 411 G N 0.164 108.952 108.800 -0.020 0.000 2.136 411 G HA2 -0.034 3.914 3.960 -0.019 0.000 0.242 411 G HA3 -0.034 3.914 3.960 -0.019 0.000 0.242 411 G C 0.220 175.107 174.900 -0.021 0.000 0.989 411 G CA 0.712 45.809 45.100 -0.006 0.000 0.682 411 G HN 1.941 nan 8.290 nan 0.000 0.522 412 S N -1.209 114.462 115.700 -0.048 0.000 2.548 412 S HA 0.694 5.153 4.470 -0.019 0.000 0.276 412 S C 0.866 175.408 174.600 -0.097 0.000 1.129 412 S CA 0.900 59.061 58.200 -0.065 0.000 0.931 412 S CB 1.546 64.694 63.200 -0.087 0.000 1.068 412 S HN 1.158 nan 8.310 nan 0.000 0.480 413 T N 0.725 115.236 114.554 -0.071 0.000 3.054 413 T HA 0.343 4.682 4.350 -0.019 0.000 0.255 413 T C 0.281 174.944 174.700 -0.061 0.000 1.035 413 T CA -0.097 61.971 62.100 -0.054 0.000 0.941 413 T CB 0.089 68.960 68.868 0.006 0.000 1.026 413 T HN 0.325 nan 8.240 nan 0.000 0.533 414 V N 1.711 121.554 119.914 -0.117 0.000 2.612 414 V HA 0.487 4.596 4.120 -0.019 0.000 0.301 414 V C -1.123 174.828 176.094 -0.239 0.000 1.046 414 V CA -1.092 61.167 62.300 -0.068 0.000 0.946 414 V CB 1.237 33.038 31.823 -0.037 0.000 1.003 414 V HN 0.435 nan 8.190 nan 0.000 0.459 415 Y N 3.286 123.493 120.300 -0.155 0.000 2.331 415 Y HA 0.427 4.966 4.550 -0.020 0.000 0.338 415 Y C 0.401 176.002 175.900 -0.498 0.000 0.976 415 Y CA -0.722 57.161 58.100 -0.361 0.000 1.137 415 Y CB 1.201 39.399 38.460 -0.437 0.000 1.172 415 Y HN 0.562 nan 8.280 nan 0.000 0.478 416 N N 2.847 121.328 118.700 -0.365 0.000 2.621 416 N HA 0.125 4.853 4.740 -0.019 0.000 0.237 416 N C -0.872 174.497 175.510 -0.234 0.000 0.997 416 N CA -0.411 52.507 53.050 -0.220 0.000 0.918 416 N CB 0.194 38.645 38.487 -0.059 0.000 1.122 416 N HN 0.485 nan 8.380 nan 0.000 0.510 417 Y N 0.707 121.077 120.300 0.116 0.000 2.461 417 Y HA 0.134 4.672 4.550 -0.019 0.000 0.277 417 Y C 1.405 177.368 175.900 0.105 0.000 1.182 417 Y CA -0.211 57.949 58.100 0.101 0.000 1.276 417 Y CB 0.238 38.746 38.460 0.080 0.000 1.087 417 Y HN 0.523 nan 8.280 nan 0.000 0.519 418 D N 0.204 120.727 120.400 0.205 0.000 2.943 418 D HA -0.050 4.579 4.640 -0.019 0.000 0.282 418 D C 0.649 177.060 176.300 0.184 0.000 1.148 418 D CA 0.988 55.093 54.000 0.177 0.000 1.006 418 D CB 0.009 40.889 40.800 0.134 0.000 1.168 418 D HN 0.184 nan 8.370 nan 0.000 0.450 419 N N 0.074 118.892 118.700 0.198 0.000 2.588 419 N HA 0.245 4.973 4.740 -0.019 0.000 0.298 419 N C -2.903 172.821 175.510 0.358 0.000 1.718 419 N CA -1.220 51.986 53.050 0.260 0.000 0.888 419 N CB 0.733 39.322 38.487 0.170 0.000 1.389 419 N HN 0.117 nan 8.380 nan 0.000 0.491 420 P HA 0.135 nan 4.420 nan 0.000 0.275 420 P C 0.500 177.914 177.300 0.189 0.000 1.228 420 P CA -0.560 62.622 63.100 0.137 0.000 0.786 420 P CB 1.200 32.911 31.700 0.018 0.000 0.927 421 I N 2.678 123.308 120.570 0.100 0.000 2.872 421 I HA -0.002 4.157 4.170 -0.019 0.000 0.291 421 I C -0.196 176.017 176.117 0.160 0.000 1.216 421 I CA 0.361 61.759 61.300 0.162 0.000 1.424 421 I CB -0.634 37.404 38.000 0.063 0.000 1.351 421 I HN 0.124 nan 8.210 nan 0.000 0.592 422 F N 7.107 127.077 119.950 0.033 0.000 2.422 422 F HA 0.688 5.204 4.527 -0.018 0.000 0.333 422 F C 0.547 176.270 175.800 -0.129 0.000 1.095 422 F CA -0.337 57.656 58.000 -0.011 0.000 1.038 422 F CB 1.015 40.029 39.000 0.023 0.000 1.156 422 F HN 0.509 nan 8.300 nan 0.000 0.483 423 R N 0.412 120.786 120.500 -0.211 0.000 2.907 423 R HA 0.485 4.813 4.340 -0.019 0.000 0.266 423 R C -1.437 174.362 176.300 -0.836 0.000 1.031 423 R CA -0.614 55.280 56.100 -0.344 0.000 0.904 423 R CB 0.997 31.164 30.300 -0.222 0.000 1.358 423 R HN 0.488 nan 8.270 nan 0.000 0.438 424 D N -0.804 119.272 120.400 -0.540 0.000 2.514 424 D HA 0.206 4.834 4.640 -0.019 0.000 0.225 424 D C -0.504 175.907 176.300 0.185 0.000 1.159 424 D CA -0.063 53.697 54.000 -0.401 0.000 0.823 424 D CB 1.017 41.788 40.800 -0.048 0.000 1.097 424 D HN 0.158 nan 8.370 nan 0.000 0.519 425 V N 1.026 121.017 119.914 0.127 0.000 2.531 425 V HA 0.599 4.707 4.120 -0.019 0.000 0.301 425 V C -0.990 175.204 176.094 0.167 0.000 1.034 425 V CA -1.065 61.370 62.300 0.226 0.000 0.865 425 V CB 2.167 34.039 31.823 0.082 0.000 0.995 425 V HN 0.069 nan 8.190 nan 0.000 0.424 426 V N 4.216 124.236 119.914 0.175 0.000 2.638 426 V HA 0.568 4.677 4.120 -0.019 0.000 0.306 426 V C 0.222 176.226 176.094 -0.150 0.000 1.052 426 V CA -0.228 62.098 62.300 0.043 0.000 0.885 426 V CB 2.437 34.343 31.823 0.139 0.000 0.999 426 V HN 0.979 nan 8.190 nan 0.000 0.424 427 S N 3.724 119.201 115.700 -0.372 0.000 2.525 427 S HA 0.086 4.544 4.470 -0.019 0.000 0.285 427 S C 1.233 175.673 174.600 -0.267 0.000 1.283 427 S CA 0.427 58.274 58.200 -0.588 0.000 1.072 427 S CB 0.737 63.182 63.200 -1.259 0.000 0.867 427 S HN 1.202 nan 8.310 nan 0.000 0.492 428 T N 2.507 116.986 114.554 -0.126 0.000 3.188 428 T HA 0.486 4.825 4.350 -0.019 0.000 0.250 428 T C 1.274 176.002 174.700 0.047 0.000 1.077 428 T CA 0.282 62.378 62.100 -0.006 0.000 0.967 428 T CB -0.842 68.097 68.868 0.119 0.000 1.006 428 T HN 1.434 nan 8.240 nan 0.000 0.552 429 G N 1.681 110.465 108.800 -0.027 0.000 2.539 429 G HA2 -0.072 3.876 3.960 -0.019 0.000 0.256 429 G HA3 -0.072 3.876 3.960 -0.019 0.000 0.256 429 G C -0.077 174.865 174.900 0.070 0.000 1.233 429 G CA 0.172 45.276 45.100 0.007 0.000 0.936 429 G HN 1.485 nan 8.290 nan 0.000 0.571 430 T N -2.385 112.212 114.554 0.071 0.000 2.896 430 T HA 0.756 5.095 4.350 -0.019 0.000 0.297 430 T C -1.601 173.149 174.700 0.084 0.000 1.108 430 T CA -0.480 61.671 62.100 0.085 0.000 1.004 430 T CB 3.005 71.909 68.868 0.061 0.000 1.159 430 T HN 0.522 nan 8.240 nan 0.000 0.499 431 P HA 0.024 nan 4.420 nan 0.000 0.221 431 P C 1.632 178.963 177.300 0.052 0.000 1.150 431 P CA 1.042 64.189 63.100 0.077 0.000 0.800 431 P CB -0.353 31.399 31.700 0.086 0.000 0.787 432 A N 0.804 123.651 122.820 0.046 0.000 1.986 432 A HA -0.083 4.226 4.320 -0.019 0.000 0.220 432 A C 2.244 179.846 177.584 0.030 0.000 1.171 432 A CA 2.146 54.203 52.037 0.034 0.000 0.640 432 A CB -1.357 17.662 19.000 0.031 0.000 0.811 432 A HN 0.280 nan 8.150 nan 0.000 0.451 433 A N -1.929 120.910 122.820 0.032 0.000 2.387 433 A HA 0.461 4.770 4.320 -0.019 0.000 0.234 433 A C 1.576 179.173 177.584 0.022 0.000 1.253 433 A CA 0.968 53.020 52.037 0.024 0.000 0.894 433 A CB -0.870 18.143 19.000 0.021 0.000 0.963 433 A HN 1.871 nan 8.150 nan 0.000 0.508 434 G N 0.662 109.479 108.800 0.029 0.000 2.305 434 G HA2 -0.239 3.709 3.960 -0.019 0.000 0.287 434 G HA3 -0.239 3.709 3.960 -0.019 0.000 0.287 434 G C -0.365 174.549 174.900 0.023 0.000 1.036 434 G CA 0.302 45.419 45.100 0.028 0.000 0.887 434 G HN 0.501 nan 8.290 nan 0.000 0.505 435 D N -0.250 120.165 120.400 0.025 0.000 2.449 435 D HA 0.235 4.863 4.640 -0.019 0.000 0.236 435 D C 0.721 177.028 176.300 0.011 0.000 1.149 435 D CA 0.467 54.473 54.000 0.010 0.000 0.878 435 D CB 0.685 41.496 40.800 0.020 0.000 1.198 435 D HN 0.259 nan 8.370 nan 0.000 0.446 436 N N 1.491 120.183 118.700 -0.014 0.000 2.697 436 N HA 0.053 4.782 4.740 -0.019 0.000 0.253 436 N C -1.511 173.985 175.510 -0.023 0.000 1.604 436 N CA -0.301 52.748 53.050 -0.001 0.000 0.772 436 N CB 0.258 38.766 38.487 0.035 0.000 1.267 436 N HN -0.022 nan 8.380 nan 0.000 0.510 437 V N 1.327 121.240 119.914 -0.002 0.000 2.617 437 V HA 0.180 4.289 4.120 -0.019 0.000 0.304 437 V C 0.516 176.662 176.094 0.086 0.000 1.040 437 V CA 0.577 62.873 62.300 -0.007 0.000 1.149 437 V CB 0.687 32.499 31.823 -0.017 0.000 0.914 437 V HN 0.432 nan 8.190 nan 0.000 0.487 438 T N 6.375 120.945 114.554 0.028 0.000 2.886 438 T HA 0.691 5.029 4.350 -0.019 0.000 0.292 438 T C -0.395 174.331 174.700 0.043 0.000 1.012 438 T CA -0.326 61.818 62.100 0.074 0.000 0.982 438 T CB 1.522 70.467 68.868 0.129 0.000 1.018 438 T HN 0.677 nan 8.240 nan 0.000 0.451 439 I N -0.266 120.325 120.570 0.035 0.000 2.892 439 I HA 0.842 5.001 4.170 -0.019 0.000 0.306 439 I C -0.989 175.156 176.117 0.047 0.000 1.078 439 I CA -1.302 59.985 61.300 -0.021 0.000 1.032 439 I CB 2.247 40.030 38.000 -0.363 0.000 1.229 439 I HN 0.383 nan 8.210 nan 0.000 0.435 440 R N 3.299 123.862 120.500 0.105 0.000 2.673 440 R HA 0.724 5.052 4.340 -0.019 0.000 0.281 440 R C -1.659 174.798 176.300 0.262 0.000 0.991 440 R CA -0.604 55.552 56.100 0.093 0.000 0.896 440 R CB 2.507 32.839 30.300 0.052 0.000 1.201 440 R HN 0.773 nan 8.270 nan 0.000 0.457 441 F N -1.655 118.311 119.950 0.027 0.000 2.745 441 F HA 0.559 5.074 4.527 -0.020 0.000 0.316 441 F C -1.494 174.302 175.800 -0.006 0.000 1.155 441 F CA -1.255 56.770 58.000 0.042 0.000 0.937 441 F CB 1.348 40.325 39.000 -0.038 0.000 1.361 441 F HN 0.159 nan 8.300 nan 0.000 0.472 442 D N 0.371 120.867 120.400 0.162 0.000 2.252 442 D HA 0.340 4.968 4.640 -0.019 0.000 0.245 442 D C -0.536 175.882 176.300 0.197 0.000 1.009 442 D CA -0.262 53.779 54.000 0.069 0.000 0.870 442 D CB 2.143 43.011 40.800 0.112 0.000 1.251 442 D HN 0.731 nan 8.370 nan 0.000 0.460 443 T N -1.009 113.630 114.554 0.141 0.000 3.477 443 T HA 0.330 4.669 4.350 -0.019 0.000 0.347 443 T C 0.154 175.005 174.700 0.250 0.000 1.567 443 T CA -0.701 61.560 62.100 0.269 0.000 1.169 443 T CB -0.938 68.047 68.868 0.194 0.000 1.196 443 T HN 0.163 nan 8.240 nan 0.000 0.768 444 N N 2.061 120.929 118.700 0.279 0.000 2.389 444 N HA 0.214 4.943 4.740 -0.019 0.000 0.260 444 N C -0.401 175.278 175.510 0.280 0.000 1.191 444 N CA -0.428 52.755 53.050 0.222 0.000 0.885 444 N CB 0.391 38.964 38.487 0.144 0.000 1.162 444 N HN 0.349 nan 8.380 nan 0.000 0.512 445 N N 0.849 119.711 118.700 0.270 0.000 2.710 445 N HA 0.251 4.979 4.740 -0.019 0.000 0.244 445 N C -3.052 172.651 175.510 0.322 0.000 1.321 445 N CA -1.823 51.326 53.050 0.165 0.000 0.758 445 N CB 1.083 39.517 38.487 -0.090 0.000 1.284 445 N HN -0.095 nan 8.380 nan 0.000 0.530 446 P HA 0.335 nan 4.420 nan 0.000 0.263 446 P C 0.000 177.340 177.300 0.066 0.000 1.195 446 P CA 0.448 63.627 63.100 0.132 0.000 0.762 446 P CB 0.713 32.435 31.700 0.036 0.000 0.799 447 G N 3.669 112.441 108.800 -0.046 0.000 2.350 447 G HA2 0.209 4.158 3.960 -0.019 0.000 0.305 447 G HA3 0.209 4.158 3.960 -0.019 0.000 0.305 447 G C -3.449 171.060 174.900 -0.650 0.000 1.479 447 G CA -0.889 43.920 45.100 -0.486 0.000 0.949 447 G HN 0.241 nan 8.290 nan 0.000 0.651 448 P HA 0.381 nan 4.420 nan 0.000 0.282 448 P C -1.174 175.746 177.300 -0.633 0.000 1.274 448 P CA 0.042 62.890 63.100 -0.420 0.000 0.770 448 P CB 0.292 31.848 31.700 -0.239 0.000 0.867 449 W N 3.463 124.791 121.300 0.048 0.000 2.683 449 W HA 0.354 5.002 4.660 -0.020 0.000 0.329 449 W C -0.116 176.438 176.519 0.058 0.000 1.037 449 W CA -0.894 56.472 57.345 0.035 0.000 1.232 449 W CB 1.158 30.686 29.460 0.113 0.000 1.390 449 W HN 0.231 nan 8.180 nan 0.000 0.465 450 F N 4.363 124.246 119.950 -0.111 0.000 2.518 450 F HA 0.333 4.848 4.527 -0.020 0.000 0.359 450 F C -0.133 175.672 175.800 0.008 0.000 1.118 450 F CA -0.885 56.986 58.000 -0.215 0.000 1.287 450 F CB 0.570 39.208 39.000 -0.604 0.000 1.132 450 F HN 0.101 nan 8.300 nan 0.000 0.587 451 L N 6.512 127.824 121.223 0.148 0.000 2.376 451 L HA 0.473 4.802 4.340 -0.019 0.000 0.275 451 L C -1.391 175.464 176.870 -0.026 0.000 0.987 451 L CA -0.272 54.607 54.840 0.066 0.000 0.828 451 L CB 1.269 43.410 42.059 0.137 0.000 1.249 451 L HN 0.777 nan 8.230 nan 0.000 0.409 452 H N 1.760 120.712 119.070 -0.197 0.000 3.003 452 H HA 0.444 4.989 4.556 -0.019 0.000 0.327 452 H C -1.121 173.601 175.328 -1.010 0.000 1.353 452 H CA -0.947 54.763 56.048 -0.563 0.000 1.142 452 H CB 0.601 29.879 29.762 -0.807 0.000 1.864 452 H HN 0.758 nan 8.280 nan 0.000 0.529 453 C N 2.161 120.645 119.300 -1.361 0.000 2.653 453 C HA 0.095 4.543 4.460 -0.019 0.000 0.421 453 C C 1.356 176.156 174.990 -0.316 0.000 1.334 453 C CA 0.029 58.317 59.018 -1.217 0.000 1.885 453 C CB -0.796 26.427 27.740 -0.862 0.000 2.645 453 C HN 0.993 nan 8.230 nan 0.000 0.601 454 H N 3.717 122.635 119.070 -0.254 0.000 2.539 454 H HA 0.285 4.830 4.556 -0.019 0.000 0.269 454 H C 0.517 175.855 175.328 0.016 0.000 0.980 454 H CA 0.345 56.404 56.048 0.018 0.000 1.152 454 H CB 0.045 29.837 29.762 0.050 0.000 1.407 454 H HN 0.650 nan 8.280 nan 0.000 0.564 455 I N 1.637 122.211 120.570 0.007 0.000 2.494 455 I HA -0.109 4.049 4.170 -0.019 0.000 0.289 455 I C 1.495 177.508 176.117 -0.173 0.000 1.106 455 I CA 0.038 61.262 61.300 -0.127 0.000 1.369 455 I CB 0.739 38.458 38.000 -0.469 0.000 1.410 455 I HN -0.009 nan 8.210 nan 0.000 0.523 456 D N 4.899 125.124 120.400 -0.291 0.000 2.149 456 D HA -0.199 4.429 4.640 -0.019 0.000 0.198 456 D C 1.787 177.890 176.300 -0.329 0.000 0.990 456 D CA 1.866 55.604 54.000 -0.437 0.000 0.839 456 D CB 0.100 40.387 40.800 -0.855 0.000 0.948 456 D HN 0.479 nan 8.370 nan 0.000 0.460 457 F N -0.191 119.752 119.950 -0.011 0.000 2.234 457 F HA -0.045 4.470 4.527 -0.020 0.000 0.299 457 F C 2.403 178.485 175.800 0.471 0.000 1.087 457 F CA 1.083 59.185 58.000 0.171 0.000 1.340 457 F CB -0.760 38.393 39.000 0.256 0.000 1.031 457 F HN 0.255 nan 8.300 nan 0.000 0.500 458 H N -0.980 118.291 119.070 0.334 0.000 2.363 458 H HA -0.097 4.449 4.556 -0.017 0.000 0.301 458 H C 2.162 177.537 175.328 0.078 0.000 1.074 458 H CA 0.699 56.802 56.048 0.090 0.000 1.354 458 H CB -0.253 29.257 29.762 -0.419 0.000 1.397 458 H HN 0.132 nan 8.280 nan 0.000 0.516 459 L N 1.931 123.224 121.223 0.116 0.000 2.021 459 L HA -0.243 4.086 4.340 -0.019 0.000 0.215 459 L C 2.227 179.170 176.870 0.121 0.000 1.074 459 L CA 1.985 56.827 54.840 0.004 0.000 0.760 459 L CB -0.679 41.270 42.059 -0.183 0.000 0.889 459 L HN 0.168 nan 8.230 nan 0.000 0.433 460 E N -0.389 119.896 120.200 0.143 0.000 2.153 460 E HA -0.111 4.227 4.350 -0.019 0.000 0.194 460 E C 1.896 178.638 176.600 0.237 0.000 0.988 460 E CA 1.315 57.814 56.400 0.164 0.000 0.811 460 E CB -0.732 29.039 29.700 0.118 0.000 0.746 460 E HN 0.549 nan 8.360 nan 0.000 0.466 461 G N -1.508 107.518 108.800 0.377 0.000 3.181 461 G HA2 0.271 4.220 3.960 -0.019 0.000 0.219 461 G HA3 0.271 4.220 3.960 -0.019 0.000 0.219 461 G C 0.898 176.014 174.900 0.360 0.000 1.182 461 G CA 0.179 45.547 45.100 0.446 0.000 0.791 461 G HN 0.556 nan 8.290 nan 0.000 0.537 462 G N -0.832 108.161 108.800 0.322 0.000 2.163 462 G HA2 -0.256 3.693 3.960 -0.019 0.000 0.213 462 G HA3 -0.256 3.693 3.960 -0.019 0.000 0.213 462 G C 0.216 175.353 174.900 0.395 0.000 0.991 462 G CA -0.172 45.116 45.100 0.313 0.000 0.653 462 G HN 0.290 nan 8.290 nan 0.000 0.518 463 F N 2.328 122.349 119.950 0.117 0.000 2.661 463 F HA 0.685 5.203 4.527 -0.016 0.000 0.356 463 F C 0.620 176.391 175.800 -0.049 0.000 1.244 463 F CA -0.702 57.301 58.000 0.004 0.000 1.290 463 F CB -0.348 38.433 39.000 -0.366 0.000 1.677 463 F HN 0.655 nan 8.300 nan 0.000 0.649 464 A N 2.182 125.096 122.820 0.157 0.000 2.594 464 A HA 0.795 5.104 4.320 -0.019 0.000 0.295 464 A C -1.336 176.311 177.584 0.106 0.000 1.071 464 A CA -0.296 51.657 52.037 -0.139 0.000 0.685 464 A CB 1.540 20.085 19.000 -0.759 0.000 1.285 464 A HN 0.481 nan 8.150 nan 0.000 0.405 465 V N -1.823 118.139 119.914 0.079 0.000 3.167 465 V HA 0.935 5.043 4.120 -0.019 0.000 0.310 465 V C -0.921 175.362 176.094 0.314 0.000 1.207 465 V CA -0.877 61.614 62.300 0.319 0.000 1.059 465 V CB 1.511 33.574 31.823 0.401 0.000 1.079 465 V HN 0.990 nan 8.190 nan 0.000 0.446 466 V N 2.610 122.789 119.914 0.442 0.000 2.448 466 V HA 0.530 4.638 4.120 -0.019 0.000 0.295 466 V C -0.205 176.111 176.094 0.370 0.000 1.025 466 V CA -0.493 62.030 62.300 0.371 0.000 0.859 466 V CB 1.706 33.711 31.823 0.303 0.000 0.988 466 V HN 0.851 nan 8.190 nan 0.000 0.431 467 M N 4.301 124.089 119.600 0.312 0.000 2.069 467 M HA 0.449 4.917 4.480 -0.019 0.000 0.349 467 M C 0.217 176.686 176.300 0.281 0.000 1.194 467 M CA -0.409 55.084 55.300 0.322 0.000 1.081 467 M CB 0.799 33.603 32.600 0.340 0.000 1.500 467 M HN 0.701 nan 8.290 nan 0.000 0.438 468 A N 3.758 126.717 122.820 0.232 0.000 2.506 468 A HA 0.353 4.662 4.320 -0.019 0.000 0.320 468 A C 0.150 177.835 177.584 0.168 0.000 1.424 468 A CA -0.494 51.628 52.037 0.142 0.000 1.044 468 A CB -0.136 18.926 19.000 0.104 0.000 1.140 468 A HN 0.780 nan 8.150 nan 0.000 0.538 469 E N 2.685 123.007 120.200 0.203 0.000 2.194 469 E HA 0.242 4.581 4.350 -0.019 0.000 0.284 469 E C -0.548 176.156 176.600 0.172 0.000 1.035 469 E CA -0.316 56.242 56.400 0.263 0.000 0.836 469 E CB 0.417 30.404 29.700 0.479 0.000 1.070 469 E HN 0.646 nan 8.360 nan 0.000 0.401 470 D N 3.369 123.854 120.400 0.143 0.000 2.735 470 D HA -0.191 4.438 4.640 -0.019 0.000 0.235 470 D C 0.831 177.171 176.300 0.067 0.000 1.175 470 D CA 1.224 55.285 54.000 0.101 0.000 0.683 470 D CB -0.882 39.986 40.800 0.113 0.000 1.008 470 D HN 0.641 nan 8.370 nan 0.000 0.416 471 T N -2.677 111.912 114.554 0.057 0.000 2.833 471 T HA -0.068 4.270 4.350 -0.019 0.000 0.269 471 T C -0.749 173.967 174.700 0.026 0.000 1.054 471 T CA 1.101 63.221 62.100 0.033 0.000 1.135 471 T CB -0.670 68.219 68.868 0.034 0.000 0.869 471 T HN 0.227 nan 8.240 nan 0.000 0.466 472 P HA 0.060 nan 4.420 nan 0.000 0.223 472 P C 0.797 178.113 177.300 0.026 0.000 1.151 472 P CA 0.939 64.056 63.100 0.028 0.000 0.787 472 P CB -0.088 31.631 31.700 0.031 0.000 0.788 473 D N -1.811 118.608 120.400 0.031 0.000 2.369 473 D HA 0.045 4.673 4.640 -0.019 0.000 0.211 473 D C 1.764 178.073 176.300 0.014 0.000 1.077 473 D CA 0.136 54.154 54.000 0.030 0.000 0.842 473 D CB 0.112 40.940 40.800 0.046 0.000 0.947 473 D HN -0.030 nan 8.370 nan 0.000 0.509 474 V N 1.142 121.056 119.914 -0.000 0.000 2.295 474 V HA -0.254 3.855 4.120 -0.019 0.000 0.246 474 V C 2.538 178.613 176.094 -0.033 0.000 1.049 474 V CA 1.631 63.912 62.300 -0.031 0.000 1.024 474 V CB -0.268 31.524 31.823 -0.053 0.000 0.648 474 V HN 0.142 nan 8.190 nan 0.000 0.447 475 K N -0.011 120.377 120.400 -0.020 0.000 2.002 475 K HA -0.163 4.145 4.320 -0.019 0.000 0.209 475 K C 2.244 178.837 176.600 -0.012 0.000 1.048 475 K CA 1.543 57.817 56.287 -0.022 0.000 0.930 475 K CB -0.370 32.124 32.500 -0.009 0.000 0.714 475 K HN 0.415 nan 8.250 nan 0.000 0.438 476 A N 0.466 123.288 122.820 0.004 0.000 1.908 476 A HA -0.118 4.190 4.320 -0.019 0.000 0.218 476 A C 2.180 179.780 177.584 0.027 0.000 1.181 476 A CA 1.704 53.751 52.037 0.017 0.000 0.627 476 A CB -0.510 18.505 19.000 0.025 0.000 0.818 476 A HN 0.201 nan 8.150 nan 0.000 0.445 477 V N 0.449 120.378 119.914 0.025 0.000 2.788 477 V HA -0.049 4.059 4.120 -0.019 0.000 0.251 477 V C 0.453 176.572 176.094 0.041 0.000 1.068 477 V CA 1.187 63.511 62.300 0.039 0.000 1.090 477 V CB -0.523 31.311 31.823 0.019 0.000 0.710 477 V HN 0.535 nan 8.190 nan 0.000 0.467 478 N N 1.162 119.875 118.700 0.021 0.000 2.886 478 N HA 0.249 4.977 4.740 -0.019 0.000 0.285 478 N C -2.809 172.725 175.510 0.042 0.000 1.706 478 N CA -0.945 52.141 53.050 0.060 0.000 0.904 478 N CB 1.088 39.576 38.487 0.001 0.000 1.224 478 N HN 0.338 nan 8.380 nan 0.000 0.488 479 P HA -0.018 nan 4.420 nan 0.000 0.265 479 P C 0.242 177.430 177.300 -0.186 0.000 1.193 479 P CA -0.010 63.061 63.100 -0.050 0.000 0.765 479 P CB 0.921 32.614 31.700 -0.012 0.000 0.823 480 V N 1.516 121.220 119.914 -0.350 0.000 2.612 480 V HA 0.651 4.760 4.120 -0.019 0.000 0.301 480 V C -2.105 173.687 176.094 -0.503 0.000 1.046 480 V CA -2.392 59.485 62.300 -0.704 0.000 0.946 480 V CB 0.955 32.333 31.823 -0.741 0.000 1.003 480 V HN 0.427 nan 8.190 nan 0.000 0.459 481 P HA 0.278 nan 4.420 nan 0.000 0.276 481 P C 0.081 177.311 177.300 -0.117 0.000 1.244 481 P CA -0.294 62.593 63.100 -0.355 0.000 0.801 481 P CB 1.496 32.911 31.700 -0.475 0.000 1.006 482 Q N 1.978 121.748 119.800 -0.050 0.000 2.124 482 Q HA -0.146 4.183 4.340 -0.019 0.000 0.202 482 Q C 1.951 177.989 176.000 0.063 0.000 0.977 482 Q CA 2.320 58.133 55.803 0.016 0.000 0.850 482 Q CB -1.268 27.473 28.738 0.006 0.000 0.901 482 Q HN 0.548 nan 8.270 nan 0.000 0.429 483 A N -0.585 122.286 122.820 0.086 0.000 1.940 483 A HA -0.181 4.128 4.320 -0.019 0.000 0.219 483 A C 1.932 179.680 177.584 0.274 0.000 1.176 483 A CA 1.415 53.566 52.037 0.190 0.000 0.631 483 A CB -1.275 17.863 19.000 0.229 0.000 0.814 483 A HN 0.742 nan 8.150 nan 0.000 0.446 484 W N 1.073 122.433 121.300 0.100 0.000 2.381 484 W HA -0.138 4.510 4.660 -0.019 0.000 0.301 484 W C 2.299 178.755 176.519 -0.104 0.000 1.205 484 W CA 1.868 59.206 57.345 -0.011 0.000 1.285 484 W CB -0.217 29.192 29.460 -0.085 0.000 1.133 484 W HN 0.276 nan 8.180 nan 0.000 0.521 485 S N 0.464 116.267 115.700 0.171 0.000 2.419 485 S HA -0.204 4.254 4.470 -0.019 0.000 0.235 485 S C 1.031 175.535 174.600 -0.159 0.000 1.019 485 S CA 1.669 59.867 58.200 -0.002 0.000 0.982 485 S CB -0.443 62.827 63.200 0.116 0.000 0.789 485 S HN 0.300 nan 8.310 nan 0.000 0.490 486 D N 1.002 121.326 120.400 -0.127 0.000 2.323 486 D HA 0.131 4.759 4.640 -0.019 0.000 0.209 486 D C 1.732 177.902 176.300 -0.216 0.000 0.973 486 D CA 0.227 54.154 54.000 -0.122 0.000 0.874 486 D CB -0.160 40.613 40.800 -0.046 0.000 0.930 486 D HN 0.317 nan 8.370 nan 0.000 0.521 487 L N -0.025 120.977 121.223 -0.368 0.000 1.994 487 L HA -0.199 4.130 4.340 -0.019 0.000 0.208 487 L C 2.485 179.169 176.870 -0.310 0.000 1.071 487 L CA 0.992 55.577 54.840 -0.425 0.000 0.745 487 L CB -0.429 41.212 42.059 -0.696 0.000 0.892 487 L HN 0.132 nan 8.230 nan 0.000 0.431 488 c N -0.432 117.961 118.600 -0.344 0.000 2.453 488 c HA -0.061 4.497 4.570 -0.019 0.000 0.277 488 c C 0.341 174.389 174.090 -0.070 0.000 1.262 488 c CA 0.513 56.734 56.329 -0.180 0.000 1.718 488 c CB -1.564 40.821 42.510 -0.209 0.000 2.031 488 c HN 0.352 nan 8.230 nan 0.000 0.480 489 P HA -0.104 nan 4.420 nan 0.000 0.215 489 P C 1.526 178.791 177.300 -0.059 0.000 1.157 489 P CA 2.054 65.117 63.100 -0.063 0.000 0.874 489 P CB -0.341 31.320 31.700 -0.066 0.000 0.790 490 T N -1.733 112.763 114.554 -0.097 0.000 2.708 490 T HA -0.204 4.135 4.350 -0.019 0.000 0.266 490 T C 1.685 176.337 174.700 -0.081 0.000 1.037 490 T CA 1.266 63.287 62.100 -0.131 0.000 1.146 490 T CB -1.135 67.557 68.868 -0.293 0.000 0.865 490 T HN 0.089 nan 8.240 nan 0.000 0.435 491 Y N 2.301 122.507 120.300 -0.157 0.000 2.145 491 Y HA -0.137 4.401 4.550 -0.020 0.000 0.286 491 Y C 1.905 177.785 175.900 -0.034 0.000 1.145 491 Y CA 1.388 59.436 58.100 -0.088 0.000 1.148 491 Y CB -0.356 38.052 38.460 -0.086 0.000 0.981 491 Y HN 0.113 nan 8.280 nan 0.000 0.507 492 D N -0.065 120.352 120.400 0.027 0.000 2.350 492 D HA -0.073 4.555 4.640 -0.019 0.000 0.216 492 D C 1.833 178.076 176.300 -0.095 0.000 0.968 492 D CA 1.097 55.080 54.000 -0.029 0.000 0.894 492 D CB -0.258 40.565 40.800 0.037 0.000 0.909 492 D HN 0.485 nan 8.370 nan 0.000 0.520 493 A N -0.064 122.698 122.820 -0.097 0.000 2.218 493 A HA 0.144 4.453 4.320 -0.019 0.000 0.209 493 A C 1.074 178.598 177.584 -0.101 0.000 1.168 493 A CA -0.146 51.844 52.037 -0.079 0.000 0.804 493 A CB -0.062 18.907 19.000 -0.050 0.000 0.834 493 A HN 0.123 nan 8.150 nan 0.000 0.482 494 L N 0.591 121.713 121.223 -0.169 0.000 2.417 494 L HA 0.158 4.486 4.340 -0.019 0.000 0.268 494 L C 0.274 177.052 176.870 -0.153 0.000 1.158 494 L CA -0.533 54.209 54.840 -0.164 0.000 0.819 494 L CB 0.519 42.427 42.059 -0.252 0.000 1.112 494 L HN 0.291 nan 8.230 nan 0.000 0.458 495 D N 2.703 123.035 120.400 -0.113 0.000 2.443 495 D HA 0.032 4.661 4.640 -0.019 0.000 0.239 495 D C -1.660 174.549 176.300 -0.152 0.000 1.136 495 D CA -0.957 52.974 54.000 -0.114 0.000 0.879 495 D CB 1.144 41.887 40.800 -0.095 0.000 1.195 495 D HN 0.210 nan 8.370 nan 0.000 0.443 496 P HA -0.130 nan 4.420 nan 0.000 0.219 496 P C 0.478 177.610 177.300 -0.281 0.000 1.146 496 P CA 0.926 63.937 63.100 -0.149 0.000 0.808 496 P CB 0.145 31.789 31.700 -0.093 0.000 0.779 497 N N -0.781 117.702 118.700 -0.363 0.000 2.494 497 N HA -0.065 4.664 4.740 -0.019 0.000 0.182 497 N C 0.573 175.761 175.510 -0.536 0.000 1.076 497 N CA 0.871 53.513 53.050 -0.681 0.000 0.908 497 N CB -0.284 37.997 38.487 -0.343 0.000 0.967 497 N HN 0.186 nan 8.380 nan 0.000 0.449 498 D N 0.664 120.921 120.400 -0.237 0.000 2.340 498 D HA 0.073 4.702 4.640 -0.019 0.000 0.217 498 D C 0.627 176.947 176.300 0.035 0.000 1.081 498 D CA 0.183 54.147 54.000 -0.060 0.000 0.842 498 D CB 0.450 41.230 40.800 -0.034 0.000 0.934 498 D HN 0.304 nan 8.370 nan 0.000 0.511 499 Q N 0.000 119.822 119.800 0.037 0.000 2.315 499 Q HA 0.000 4.329 4.340 -0.019 0.000 0.214 499 Q CA 0.000 55.910 55.803 0.178 0.000 1.022 499 Q CB 0.000 28.826 28.738 0.148 0.000 1.108 499 Q HN 0.000 nan 8.270 nan 0.000 0.481