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 1qm4_1_A DATA FIRST_RESID 17 DATA SEQUENCE GAFMFTSESV GEGHPDKICD QISDAVLDAH LKQDPNAKVA CETVCKTGMV DATA SEQUENCE LLCGEITSMA MIDYQRVVRD TIKHIGYDDS AKGFDFKTCN VLVALEQQSP DATA SEQUENCE XXXXXXXXXX XXEDVGAGDQ GLMFGYATDE TEECMPLTIV LAHKLNTRMA DATA SEQUENCE DLRRSGVLPW LRPDSKTQVT VQYVQDNGAV IPVRVHTIVI SVQHNEDITL DATA SEQUENCE EAMREALKEQ VIKAVVPAKY LDEDTIYHLQ PSGRFVIGGP QGDAGVTGRK DATA SEQUENCE IIVDTYGGWG AHGGGAFSGK DYTKVDRSAA YAARWVAKSL VKAGLCRRVL DATA SEQUENCE VQVSYAIGVA EPLSISIFTY GTSKKTEREL LEVVNKNFDL RPGVIVRDLD DATA SEQUENCE LKKPIYQKTA CYGHFGRSEF PWEVPKKLVF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 17 G C 0.000 175.050 174.900 0.249 0.000 0.946 17 G CA 0.000 45.204 45.100 0.174 0.000 0.502 18 A N 0.267 123.192 122.820 0.174 0.000 2.587 18 A HA 0.390 4.710 4.320 -0.001 0.000 0.243 18 A C 0.179 177.918 177.584 0.258 0.000 0.998 18 A CA 1.494 53.615 52.037 0.139 0.000 0.872 18 A CB -0.412 18.639 19.000 0.084 0.000 0.859 18 A HN 1.926 nan 8.150 nan 0.000 0.458 19 F N -0.703 119.328 119.950 0.135 0.000 2.807 19 F HA 0.698 5.225 4.527 -0.001 0.000 0.316 19 F C -0.860 175.042 175.800 0.170 0.000 1.162 19 F CA -1.033 57.030 58.000 0.104 0.000 0.910 19 F CB 1.032 40.069 39.000 0.062 0.000 1.314 19 F HN 0.846 nan 8.300 nan 0.000 0.454 20 M N 1.848 121.589 119.600 0.235 0.000 2.662 20 M HA 0.864 5.343 4.480 -0.001 0.000 0.310 20 M C -2.258 174.212 176.300 0.283 0.000 1.204 20 M CA -0.568 54.831 55.300 0.166 0.000 0.891 20 M CB 3.043 35.669 32.600 0.043 0.000 1.732 20 M HN 0.771 nan 8.290 nan 0.000 0.467 21 F N -0.048 119.985 119.950 0.138 0.000 2.619 21 F HA 0.722 5.248 4.527 -0.001 0.000 0.308 21 F C -1.391 174.458 175.800 0.081 0.000 1.097 21 F CA 0.004 58.027 58.000 0.037 0.000 0.953 21 F CB 2.703 41.633 39.000 -0.117 0.000 1.287 21 F HN 0.792 nan 8.300 nan 0.000 0.446 22 T N 2.579 117.100 114.554 -0.054 0.000 2.876 22 T HA 0.709 5.059 4.350 -0.001 0.000 0.289 22 T C -1.140 173.669 174.700 0.182 0.000 1.014 22 T CA -0.690 61.457 62.100 0.078 0.000 0.986 22 T CB 1.859 70.682 68.868 -0.075 0.000 1.021 22 T HN 0.505 nan 8.240 nan 0.000 0.458 23 S N 1.168 117.005 115.700 0.229 0.000 2.618 23 S HA 0.692 5.161 4.470 -0.001 0.000 0.277 23 S C -1.211 173.458 174.600 0.115 0.000 1.138 23 S CA -1.023 57.307 58.200 0.217 0.000 0.844 23 S CB 2.029 65.408 63.200 0.299 0.000 1.127 23 S HN 0.894 nan 8.310 nan 0.000 0.474 24 E N -0.430 119.815 120.200 0.075 0.000 2.433 24 E HA 0.809 5.159 4.350 -0.001 0.000 0.273 24 E C -1.123 175.486 176.600 0.016 0.000 0.950 24 E CA -0.837 55.591 56.400 0.047 0.000 0.796 24 E CB 1.970 31.694 29.700 0.040 0.000 1.330 24 E HN 0.425 nan 8.360 nan 0.000 0.455 25 S N 0.237 115.964 115.700 0.046 0.000 2.596 25 S HA 0.614 5.084 4.470 -0.001 0.000 0.270 25 S C -1.378 173.287 174.600 0.107 0.000 1.155 25 S CA -0.196 58.065 58.200 0.103 0.000 0.827 25 S CB 1.521 64.827 63.200 0.177 0.000 1.130 25 S HN 1.106 nan 8.310 nan 0.000 0.467 26 V N 0.702 120.670 119.914 0.090 0.000 2.914 26 V HA 1.012 5.131 4.120 -0.001 0.000 0.314 26 V C 0.665 176.808 176.094 0.081 0.000 1.084 26 V CA -0.209 62.117 62.300 0.044 0.000 0.963 26 V CB 1.034 32.739 31.823 -0.197 0.000 1.025 26 V HN 1.197 nan 8.190 nan 0.000 0.432 27 G N 0.831 109.715 108.800 0.140 0.000 2.616 27 G HA2 0.377 4.336 3.960 -0.001 0.000 0.268 27 G HA3 0.377 4.336 3.960 -0.001 0.000 0.268 27 G C 0.276 175.192 174.900 0.026 0.000 1.213 27 G CA -0.133 45.035 45.100 0.114 0.000 0.926 27 G HN 0.940 nan 8.290 nan 0.000 0.523 28 E N -0.305 119.878 120.200 -0.028 0.000 2.331 28 E HA -0.071 4.278 4.350 -0.001 0.000 0.199 28 E C 2.100 178.757 176.600 0.096 0.000 1.008 28 E CA 0.809 57.198 56.400 -0.019 0.000 0.843 28 E CB 0.091 29.802 29.700 0.018 0.000 0.761 28 E HN 0.500 nan 8.360 nan 0.000 0.507 29 G N -0.247 108.648 108.800 0.159 0.000 3.159 29 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.232 29 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.232 29 G C 0.229 175.305 174.900 0.293 0.000 1.116 29 G CA -0.409 44.872 45.100 0.303 0.000 0.767 29 G HN 0.226 nan 8.290 nan 0.000 0.547 30 H N 1.700 120.870 119.070 0.167 0.000 2.964 30 H HA 0.067 4.622 4.556 -0.001 0.000 0.328 30 H C -1.454 173.945 175.328 0.119 0.000 1.030 30 H CA -1.047 55.098 56.048 0.161 0.000 1.445 30 H CB 1.818 31.656 29.762 0.127 0.000 1.449 30 H HN -0.057 nan 8.280 nan 0.000 0.581 31 P HA -0.208 nan 4.420 nan 0.000 0.217 31 P C 1.004 178.344 177.300 0.067 0.000 1.158 31 P CA 1.592 64.668 63.100 -0.040 0.000 0.887 31 P CB 0.373 32.003 31.700 -0.116 0.000 0.792 32 D N -0.958 119.555 120.400 0.190 0.000 2.117 32 D HA -0.132 4.508 4.640 -0.001 0.000 0.197 32 D C 1.844 178.243 176.300 0.165 0.000 0.987 32 D CA 1.271 55.392 54.000 0.201 0.000 0.829 32 D CB -0.469 40.487 40.800 0.260 0.000 0.961 32 D HN 0.070 nan 8.370 nan 0.000 0.460 33 K N 0.342 120.873 120.400 0.219 0.000 2.288 33 K HA 0.090 4.410 4.320 -0.001 0.000 0.201 33 K C 2.025 178.674 176.600 0.082 0.000 1.048 33 K CA 0.126 56.483 56.287 0.116 0.000 0.956 33 K CB -0.177 32.372 32.500 0.082 0.000 0.746 33 K HN 0.178 nan 8.250 nan 0.000 0.461 34 I N -0.358 120.263 120.570 0.084 0.000 2.226 34 I HA -0.368 3.801 4.170 -0.001 0.000 0.245 34 I C 1.832 177.962 176.117 0.021 0.000 1.100 34 I CA 0.931 62.247 61.300 0.028 0.000 1.374 34 I CB -0.215 37.755 38.000 -0.050 0.000 1.057 34 I HN 0.180 nan 8.210 nan 0.000 0.413 35 C N 0.374 119.697 119.300 0.039 0.000 2.440 35 C HA -0.137 4.322 4.460 -0.001 0.000 0.278 35 C C 2.422 177.439 174.990 0.046 0.000 1.295 35 C CA 0.538 59.580 59.018 0.039 0.000 1.738 35 C CB -0.940 26.826 27.740 0.043 0.000 1.987 35 C HN 0.512 nan 8.230 nan 0.000 0.492 36 D N 0.272 120.706 120.400 0.057 0.000 2.144 36 D HA -0.119 4.520 4.640 -0.001 0.000 0.200 36 D C 2.290 178.632 176.300 0.069 0.000 0.978 36 D CA 1.226 55.267 54.000 0.069 0.000 0.833 36 D CB -0.369 40.483 40.800 0.087 0.000 0.961 36 D HN 0.629 nan 8.370 nan 0.000 0.470 37 Q N 0.110 119.943 119.800 0.055 0.000 2.049 37 Q HA -0.021 4.319 4.340 -0.001 0.000 0.198 37 Q C 2.541 178.569 176.000 0.046 0.000 0.971 37 Q CA 0.632 56.463 55.803 0.047 0.000 0.833 37 Q CB 0.088 28.848 28.738 0.037 0.000 0.896 37 Q HN 0.300 nan 8.270 nan 0.000 0.434 38 I N 0.624 121.220 120.570 0.042 0.000 2.208 38 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 38 I C 2.223 178.380 176.117 0.066 0.000 1.097 38 I CA 0.984 62.315 61.300 0.050 0.000 1.363 38 I CB -0.271 37.756 38.000 0.045 0.000 1.051 38 I HN 0.121 nan 8.210 nan 0.000 0.413 39 S N 0.241 115.976 115.700 0.058 0.000 2.368 39 S HA -0.187 4.282 4.470 -0.001 0.000 0.225 39 S C 1.570 176.208 174.600 0.063 0.000 1.030 39 S CA 1.360 59.592 58.200 0.053 0.000 0.999 39 S CB -0.255 62.966 63.200 0.035 0.000 0.844 39 S HN 0.437 nan 8.310 nan 0.000 0.459 40 D N 1.133 121.579 120.400 0.077 0.000 2.277 40 D HA 0.181 4.820 4.640 -0.001 0.000 0.208 40 D C 1.931 178.303 176.300 0.121 0.000 0.962 40 D CA 0.704 54.769 54.000 0.108 0.000 0.865 40 D CB -0.187 40.698 40.800 0.142 0.000 0.939 40 D HN 0.376 nan 8.370 nan 0.000 0.510 41 A N 0.293 123.166 122.820 0.089 0.000 1.970 41 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 41 A C 2.383 180.031 177.584 0.107 0.000 1.170 41 A CA 0.634 52.715 52.037 0.074 0.000 0.645 41 A CB -0.385 18.639 19.000 0.039 0.000 0.816 41 A HN 0.118 nan 8.150 nan 0.000 0.447 42 V N -0.164 119.830 119.914 0.134 0.000 2.515 42 V HA -0.186 3.933 4.120 -0.001 0.000 0.250 42 V C 2.445 178.668 176.094 0.215 0.000 1.058 42 V CA 1.772 64.193 62.300 0.202 0.000 1.064 42 V CB -0.593 31.378 31.823 0.247 0.000 0.675 42 V HN 0.597 nan 8.190 nan 0.000 0.461 43 L N 0.361 121.670 121.223 0.143 0.000 2.056 43 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 43 L C 2.026 179.029 176.870 0.222 0.000 1.078 43 L CA 2.013 56.935 54.840 0.136 0.000 0.749 43 L CB -0.927 41.171 42.059 0.066 0.000 0.901 43 L HN 0.263 nan 8.230 nan 0.000 0.433 44 D N 0.275 120.802 120.400 0.211 0.000 2.092 44 D HA -0.173 4.466 4.640 -0.001 0.000 0.193 44 D C 2.232 178.611 176.300 0.132 0.000 0.994 44 D CA 1.750 55.856 54.000 0.178 0.000 0.828 44 D CB -0.427 40.443 40.800 0.118 0.000 0.963 44 D HN 0.464 nan 8.370 nan 0.000 0.450 45 A N 0.416 123.300 122.820 0.106 0.000 2.042 45 A HA -0.251 4.068 4.320 -0.001 0.000 0.222 45 A C 1.905 179.484 177.584 -0.008 0.000 1.167 45 A CA 1.606 53.661 52.037 0.031 0.000 0.649 45 A CB -0.723 18.274 19.000 -0.005 0.000 0.809 45 A HN 0.419 nan 8.150 nan 0.000 0.457 46 H N -1.983 117.107 119.070 0.034 0.000 2.399 46 H HA 0.052 4.607 4.556 -0.001 0.000 0.300 46 H C 1.824 177.191 175.328 0.066 0.000 1.048 46 H CA 1.004 57.077 56.048 0.041 0.000 1.370 46 H CB 0.018 29.816 29.762 0.060 0.000 1.428 46 H HN 0.346 nan 8.280 nan 0.000 0.534 47 L N 1.680 123.035 121.223 0.220 0.000 2.042 47 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 47 L C 2.175 179.106 176.870 0.101 0.000 1.076 47 L CA 1.512 56.462 54.840 0.184 0.000 0.749 47 L CB -0.672 41.523 42.059 0.226 0.000 0.893 47 L HN 0.136 nan 8.230 nan 0.000 0.432 48 K N -0.892 119.547 120.400 0.066 0.000 2.281 48 K HA -0.186 4.133 4.320 -0.001 0.000 0.203 48 K C 1.730 178.336 176.600 0.009 0.000 1.046 48 K CA 1.202 57.504 56.287 0.025 0.000 0.938 48 K CB -0.069 32.434 32.500 0.004 0.000 0.737 48 K HN 0.512 nan 8.250 nan 0.000 0.458 49 Q N -0.604 119.199 119.800 0.004 0.000 2.245 49 Q HA 0.031 4.370 4.340 -0.001 0.000 0.236 49 Q C -0.598 175.411 176.000 0.016 0.000 0.842 49 Q CA 0.019 55.816 55.803 -0.011 0.000 0.945 49 Q CB 1.071 29.774 28.738 -0.058 0.000 1.122 49 Q HN 0.041 nan 8.270 nan 0.000 0.506 50 D N -0.334 120.097 120.400 0.053 0.000 2.362 50 D HA 0.131 4.770 4.640 -0.001 0.000 0.232 50 D C -2.507 173.868 176.300 0.125 0.000 1.329 50 D CA -1.503 52.545 54.000 0.080 0.000 0.944 50 D CB 1.356 42.209 40.800 0.088 0.000 1.471 50 D HN -0.232 nan 8.370 nan 0.000 0.533 51 P HA 0.058 nan 4.420 nan 0.000 0.236 51 P C 0.079 177.523 177.300 0.240 0.000 1.172 51 P CA 0.838 64.022 63.100 0.141 0.000 0.759 51 P CB 0.129 31.863 31.700 0.056 0.000 0.843 52 N N -1.286 117.539 118.700 0.209 0.000 2.187 52 N HA 0.211 4.951 4.740 -0.001 0.000 0.212 52 N C 0.138 175.740 175.510 0.153 0.000 1.152 52 N CA -0.313 52.875 53.050 0.231 0.000 0.872 52 N CB 0.195 38.771 38.487 0.148 0.000 1.025 52 N HN -0.017 nan 8.380 nan 0.000 0.514 53 A N 0.948 123.864 122.820 0.160 0.000 2.540 53 A HA 0.111 4.431 4.320 -0.001 0.000 0.239 53 A C 0.199 177.791 177.584 0.014 0.000 1.061 53 A CA 0.501 52.609 52.037 0.118 0.000 0.758 53 A CB 0.237 19.362 19.000 0.207 0.000 0.991 53 A HN -0.002 nan 8.150 nan 0.000 0.502 54 K N 1.938 122.316 120.400 -0.036 0.000 2.292 54 K HA 0.498 4.817 4.320 -0.001 0.000 0.270 54 K C -1.004 175.514 176.600 -0.137 0.000 1.062 54 K CA -0.094 56.124 56.287 -0.115 0.000 0.916 54 K CB 1.061 33.507 32.500 -0.090 0.000 1.166 54 K HN 0.367 nan 8.250 nan 0.000 0.458 55 V N 2.182 121.992 119.914 -0.175 0.000 2.417 55 V HA 0.761 4.880 4.120 -0.001 0.000 0.291 55 V C -0.388 175.611 176.094 -0.159 0.000 1.024 55 V CA -1.007 61.184 62.300 -0.183 0.000 0.861 55 V CB 1.611 33.325 31.823 -0.182 0.000 0.985 55 V HN 0.715 nan 8.190 nan 0.000 0.436 56 A N 4.263 127.003 122.820 -0.133 0.000 2.876 56 A HA 0.682 5.001 4.320 -0.001 0.000 0.309 56 A C -0.392 177.138 177.584 -0.091 0.000 1.168 56 A CA -0.342 51.629 52.037 -0.110 0.000 0.762 56 A CB 0.583 19.523 19.000 -0.100 0.000 1.262 56 A HN 1.210 nan 8.150 nan 0.000 0.435 57 C N 0.896 120.148 119.300 -0.079 0.000 2.971 57 C HA 1.009 5.469 4.460 -0.001 0.000 0.310 57 C C -0.744 174.222 174.990 -0.040 0.000 1.285 57 C CA -0.621 58.360 59.018 -0.061 0.000 1.593 57 C CB 1.456 29.163 27.740 -0.056 0.000 2.076 57 C HN 0.925 nan 8.230 nan 0.000 0.472 58 E N 0.854 121.034 120.200 -0.032 0.000 2.408 58 E HA 0.742 5.091 4.350 -0.001 0.000 0.275 58 E C -1.295 175.300 176.600 -0.008 0.000 0.935 58 E CA -0.457 55.932 56.400 -0.017 0.000 0.775 58 E CB 2.071 31.758 29.700 -0.021 0.000 1.277 58 E HN 0.686 nan 8.360 nan 0.000 0.455 59 T N 0.608 115.166 114.554 0.006 0.000 2.893 59 T HA 0.557 4.906 4.350 -0.001 0.000 0.291 59 T C -0.878 173.833 174.700 0.019 0.000 1.028 59 T CA -0.669 61.441 62.100 0.016 0.000 0.995 59 T CB 1.718 70.604 68.868 0.029 0.000 1.051 59 T HN 0.341 nan 8.240 nan 0.000 0.470 60 V N 1.635 121.564 119.914 0.025 0.000 2.789 60 V HA 0.741 4.860 4.120 -0.001 0.000 0.311 60 V C -0.242 175.882 176.094 0.049 0.000 1.073 60 V CA -0.882 61.435 62.300 0.028 0.000 0.921 60 V CB 1.662 33.494 31.823 0.014 0.000 1.009 60 V HN 1.277 nan 8.190 nan 0.000 0.426 61 C N 2.842 122.179 119.300 0.062 0.000 2.994 61 C HA 0.957 5.417 4.460 -0.001 0.000 0.305 61 C C -0.901 174.137 174.990 0.080 0.000 1.251 61 C CA -1.078 58.007 59.018 0.112 0.000 1.478 61 C CB 1.509 29.366 27.740 0.195 0.000 1.922 61 C HN 1.021 nan 8.230 nan 0.000 0.472 62 K N 1.936 122.369 120.400 0.055 0.000 2.739 62 K HA 0.398 4.717 4.320 -0.001 0.000 0.288 62 K C -0.520 175.995 176.600 -0.143 0.000 1.142 62 K CA 0.132 56.404 56.287 -0.025 0.000 1.060 62 K CB 0.815 33.297 32.500 -0.029 0.000 1.338 62 K HN 1.101 nan 8.250 nan 0.000 0.514 63 T N 2.348 116.748 114.554 -0.258 0.000 2.286 63 T HA -0.171 4.179 4.350 -0.001 0.000 0.529 63 T C 0.799 175.102 174.700 -0.663 0.000 0.839 63 T CA 1.484 63.280 62.100 -0.507 0.000 2.802 63 T CB -1.137 67.566 68.868 -0.274 0.000 1.699 63 T HN 1.190 nan 8.240 nan 0.000 0.428 64 G N 2.246 110.239 108.800 -1.345 0.000 2.249 64 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.273 64 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.273 64 G C -0.053 174.689 174.900 -0.264 0.000 1.036 64 G CA 0.515 45.165 45.100 -0.751 0.000 0.824 64 G HN 0.843 nan 8.290 nan 0.000 0.504 65 M N 0.119 119.622 119.600 -0.162 0.000 2.182 65 M HA 0.449 4.928 4.480 -0.001 0.000 0.266 65 M C -1.052 175.303 176.300 0.091 0.000 0.989 65 M CA -0.479 54.810 55.300 -0.017 0.000 1.003 65 M CB 2.313 34.885 32.600 -0.047 0.000 1.812 65 M HN -0.056 nan 8.290 nan 0.000 0.472 66 V N 5.321 125.310 119.914 0.124 0.000 2.487 66 V HA 0.522 4.641 4.120 -0.001 0.000 0.298 66 V C -0.747 175.391 176.094 0.073 0.000 1.028 66 V CA -0.634 61.746 62.300 0.133 0.000 0.860 66 V CB 2.253 34.177 31.823 0.169 0.000 0.991 66 V HN 0.739 nan 8.190 nan 0.000 0.427 67 L N 5.891 127.144 121.223 0.049 0.000 2.298 67 L HA 0.573 4.912 4.340 -0.001 0.000 0.284 67 L C -0.900 175.975 176.870 0.009 0.000 1.013 67 L CA -0.504 54.349 54.840 0.021 0.000 0.824 67 L CB 1.390 43.454 42.059 0.009 0.000 1.221 67 L HN 0.534 nan 8.230 nan 0.000 0.418 68 L N 5.065 126.283 121.223 -0.008 0.000 2.272 68 L HA 0.441 4.780 4.340 -0.001 0.000 0.289 68 L C -0.797 176.030 176.870 -0.071 0.000 1.032 68 L CA -0.195 54.625 54.840 -0.033 0.000 0.810 68 L CB 1.320 43.354 42.059 -0.042 0.000 1.205 68 L HN 0.749 nan 8.230 nan 0.000 0.422 69 C N 2.904 122.167 119.300 -0.063 0.000 2.630 69 C HA 1.005 5.464 4.460 -0.001 0.000 0.346 69 C C 0.511 175.452 174.990 -0.082 0.000 1.245 69 C CA -0.144 58.832 59.018 -0.070 0.000 1.804 69 C CB 1.314 29.026 27.740 -0.047 0.000 2.279 69 C HN 1.050 nan 8.230 nan 0.000 0.498 70 G N 1.029 109.780 108.800 -0.081 0.000 2.340 70 G HA2 0.279 4.238 3.960 -0.001 0.000 0.527 70 G HA3 0.279 4.238 3.960 -0.001 0.000 0.527 70 G C -1.922 172.927 174.900 -0.085 0.000 1.381 70 G CA -0.550 44.501 45.100 -0.082 0.000 1.001 70 G HN 0.628 nan 8.290 nan 0.000 0.626 71 E N 0.346 120.499 120.200 -0.078 0.000 2.182 71 E HA 0.528 4.877 4.350 -0.001 0.000 0.258 71 E C -0.240 176.312 176.600 -0.080 0.000 0.879 71 E CA -0.633 55.726 56.400 -0.068 0.000 0.754 71 E CB 1.290 30.956 29.700 -0.058 0.000 1.162 71 E HN 0.882 nan 8.360 nan 0.000 0.419 72 I N 0.507 121.032 120.570 -0.074 0.000 2.478 72 I HA 0.445 4.614 4.170 -0.001 0.000 0.287 72 I C -0.584 175.511 176.117 -0.036 0.000 1.042 72 I CA -0.593 60.648 61.300 -0.098 0.000 1.067 72 I CB 2.078 39.946 38.000 -0.219 0.000 1.233 72 I HN 0.009 nan 8.210 nan 0.000 0.431 73 T N 5.294 119.830 114.554 -0.031 0.000 2.747 73 T HA 0.430 4.779 4.350 -0.001 0.000 0.301 73 T C -0.071 174.656 174.700 0.045 0.000 0.952 73 T CA -0.010 62.096 62.100 0.010 0.000 0.983 73 T CB 0.365 69.230 68.868 -0.005 0.000 0.930 73 T HN 0.777 nan 8.240 nan 0.000 0.494 74 S N 3.233 118.995 115.700 0.104 0.000 2.656 74 S HA 0.716 5.185 4.470 -0.001 0.000 0.273 74 S C -1.200 173.480 174.600 0.133 0.000 1.168 74 S CA -0.856 57.443 58.200 0.164 0.000 0.817 74 S CB 1.586 65.015 63.200 0.381 0.000 1.146 74 S HN 0.628 nan 8.310 nan 0.000 0.475 75 M N 2.470 122.135 119.600 0.108 0.000 2.720 75 M HA 0.646 5.125 4.480 -0.001 0.000 0.250 75 M C -0.964 175.350 176.300 0.024 0.000 1.280 75 M CA -0.020 55.315 55.300 0.059 0.000 0.579 75 M CB 0.727 33.355 32.600 0.047 0.000 1.469 75 M HN 0.795 nan 8.290 nan 0.000 0.416 76 A N 1.696 124.508 122.820 -0.013 0.000 2.515 76 A HA 0.846 5.165 4.320 -0.001 0.000 0.298 76 A C -1.227 176.273 177.584 -0.140 0.000 1.059 76 A CA -0.699 51.276 52.037 -0.103 0.000 0.698 76 A CB 1.621 20.502 19.000 -0.199 0.000 1.289 76 A HN 0.602 nan 8.150 nan 0.000 0.404 77 M N 2.035 121.557 119.600 -0.130 0.000 2.080 77 M HA 0.439 4.918 4.480 -0.001 0.000 0.350 77 M C -1.246 174.935 176.300 -0.198 0.000 1.173 77 M CA 0.029 55.258 55.300 -0.118 0.000 1.052 77 M CB 0.600 33.161 32.600 -0.065 0.000 1.577 77 M HN 0.548 nan 8.290 nan 0.000 0.455 78 I N 2.400 122.803 120.570 -0.278 0.000 2.509 78 I HA 0.227 4.396 4.170 -0.001 0.000 0.293 78 I C -0.238 175.650 176.117 -0.382 0.000 1.020 78 I CA -0.361 60.688 61.300 -0.419 0.000 1.088 78 I CB 1.917 39.486 38.000 -0.717 0.000 1.267 78 I HN 0.457 nan 8.210 nan 0.000 0.430 79 D N 5.102 125.348 120.400 -0.257 0.000 2.479 79 D HA 0.128 4.767 4.640 -0.001 0.000 0.218 79 D C 0.597 176.840 176.300 -0.096 0.000 1.131 79 D CA -0.100 53.833 54.000 -0.112 0.000 0.916 79 D CB 0.322 41.097 40.800 -0.042 0.000 1.022 79 D HN 0.362 nan 8.370 nan 0.000 0.515 80 Y N 1.362 121.692 120.300 0.050 0.000 2.256 80 Y HA -0.195 4.354 4.550 -0.001 0.000 0.288 80 Y C 2.411 178.348 175.900 0.060 0.000 1.155 80 Y CA 0.902 59.039 58.100 0.062 0.000 1.203 80 Y CB -0.016 38.483 38.460 0.066 0.000 0.980 80 Y HN 0.380 nan 8.280 nan 0.000 0.530 81 Q N 0.147 120.065 119.800 0.197 0.000 2.084 81 Q HA -0.220 4.120 4.340 -0.001 0.000 0.202 81 Q C 2.416 178.491 176.000 0.125 0.000 0.978 81 Q CA 1.529 57.419 55.803 0.145 0.000 0.844 81 Q CB -0.421 28.385 28.738 0.113 0.000 0.898 81 Q HN 0.513 nan 8.270 nan 0.000 0.426 82 R N 0.461 121.016 120.500 0.091 0.000 2.075 82 R HA -0.103 4.236 4.340 -0.001 0.000 0.232 82 R C 2.252 178.592 176.300 0.065 0.000 1.126 82 R CA 1.462 57.606 56.100 0.073 0.000 0.963 82 R CB -0.176 30.145 30.300 0.034 0.000 0.858 82 R HN 0.225 nan 8.270 nan 0.000 0.435 83 V N -0.705 119.239 119.914 0.051 0.000 2.809 83 V HA -0.039 4.081 4.120 -0.001 0.000 0.256 83 V C 1.734 177.877 176.094 0.082 0.000 1.080 83 V CA 1.284 63.614 62.300 0.049 0.000 1.102 83 V CB 0.328 32.167 31.823 0.028 0.000 0.705 83 V HN 0.151 nan 8.190 nan 0.000 0.475 84 V N 0.858 120.842 119.914 0.118 0.000 2.346 84 V HA -0.066 4.054 4.120 -0.001 0.000 0.244 84 V C 2.874 179.037 176.094 0.115 0.000 1.037 84 V CA 2.330 64.700 62.300 0.117 0.000 1.029 84 V CB -0.701 31.203 31.823 0.135 0.000 0.663 84 V HN 0.473 nan 8.190 nan 0.000 0.454 85 R N 0.009 120.602 120.500 0.155 0.000 2.092 85 R HA -0.136 4.203 4.340 -0.001 0.000 0.231 85 R C 2.018 178.400 176.300 0.136 0.000 1.119 85 R CA 1.579 57.821 56.100 0.237 0.000 0.970 85 R CB -0.380 30.111 30.300 0.319 0.000 0.864 85 R HN 0.468 nan 8.270 nan 0.000 0.440 86 D N -0.251 120.186 120.400 0.061 0.000 2.144 86 D HA -0.103 4.536 4.640 -0.001 0.000 0.199 86 D C 1.708 177.982 176.300 -0.042 0.000 0.984 86 D CA 1.428 55.404 54.000 -0.039 0.000 0.834 86 D CB -0.225 40.567 40.800 -0.013 0.000 0.955 86 D HN 0.145 nan 8.370 nan 0.000 0.465 87 T N 0.467 115.025 114.554 0.006 0.000 2.821 87 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 87 T C 2.165 176.893 174.700 0.046 0.000 1.046 87 T CA 0.493 62.604 62.100 0.018 0.000 1.139 87 T CB -0.060 68.819 68.868 0.019 0.000 0.871 87 T HN 0.157 nan 8.240 nan 0.000 0.454 88 I N 0.701 121.292 120.570 0.034 0.000 2.353 88 I HA -0.076 4.093 4.170 -0.001 0.000 0.248 88 I C 2.540 178.690 176.117 0.054 0.000 1.119 88 I CA 1.052 62.385 61.300 0.054 0.000 1.417 88 I CB -0.204 37.840 38.000 0.073 0.000 1.078 88 I HN 0.137 nan 8.210 nan 0.000 0.421 89 K N 0.501 120.804 120.400 -0.162 0.000 2.057 89 K HA -0.274 4.045 4.320 -0.001 0.000 0.206 89 K C 2.287 178.761 176.600 -0.211 0.000 1.050 89 K CA 1.721 57.720 56.287 -0.480 0.000 0.935 89 K CB -0.194 31.587 32.500 -1.199 0.000 0.715 89 K HN 0.351 nan 8.250 nan 0.000 0.439 90 H N 0.473 119.427 119.070 -0.193 0.000 2.352 90 H HA -0.073 4.483 4.556 -0.001 0.000 0.299 90 H C 1.791 177.068 175.328 -0.084 0.000 1.097 90 H CA 2.239 58.216 56.048 -0.118 0.000 1.311 90 H CB -0.089 29.628 29.762 -0.075 0.000 1.377 90 H HN 0.210 nan 8.280 nan 0.000 0.504 91 I N -0.509 120.067 120.570 0.009 0.000 2.454 91 I HA -0.109 4.060 4.170 -0.001 0.000 0.254 91 I C 1.745 177.732 176.117 -0.216 0.000 1.156 91 I CA 1.351 62.622 61.300 -0.049 0.000 1.433 91 I CB -0.068 37.989 38.000 0.095 0.000 1.082 91 I HN 0.707 nan 8.210 nan 0.000 0.432 92 G N -0.492 108.183 108.800 -0.207 0.000 2.148 92 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.157 92 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.157 92 G C -0.240 174.497 174.900 -0.272 0.000 1.012 92 G CA -0.748 44.194 45.100 -0.263 0.000 0.677 92 G HN 0.209 nan 8.290 nan 0.000 0.506 93 Y N 2.159 122.494 120.300 0.057 0.000 2.594 93 Y HA 0.460 5.010 4.550 -0.001 0.000 0.342 93 Y C 0.984 177.073 175.900 0.314 0.000 1.010 93 Y CA -0.340 57.859 58.100 0.165 0.000 1.270 93 Y CB 1.035 39.595 38.460 0.167 0.000 1.125 93 Y HN 0.285 nan 8.280 nan 0.000 0.513 94 D N -2.311 118.323 120.400 0.389 0.000 2.473 94 D HA 0.075 4.714 4.640 -0.001 0.000 0.242 94 D C -0.082 176.372 176.300 0.257 0.000 1.106 94 D CA 0.175 54.448 54.000 0.455 0.000 0.854 94 D CB 0.389 41.416 40.800 0.379 0.000 1.192 94 D HN 0.180 nan 8.370 nan 0.000 0.503 95 D N 0.030 120.559 120.400 0.216 0.000 2.384 95 D HA 0.317 4.956 4.640 -0.001 0.000 0.250 95 D C 0.804 177.201 176.300 0.161 0.000 1.029 95 D CA -0.416 53.673 54.000 0.149 0.000 0.990 95 D CB 2.296 43.168 40.800 0.119 0.000 1.175 95 D HN -0.128 nan 8.370 nan 0.000 0.532 96 S N 0.375 116.139 115.700 0.106 0.000 2.329 96 S HA -0.094 4.375 4.470 -0.001 0.000 0.215 96 S C 1.915 176.572 174.600 0.094 0.000 1.031 96 S CA 0.970 59.219 58.200 0.083 0.000 0.985 96 S CB -0.396 62.831 63.200 0.045 0.000 0.917 96 S HN 0.622 nan 8.310 nan 0.000 0.441 97 A N 1.585 124.457 122.820 0.087 0.000 2.139 97 A HA -0.163 4.157 4.320 -0.001 0.000 0.221 97 A C 1.871 179.532 177.584 0.128 0.000 1.159 97 A CA 1.565 53.656 52.037 0.089 0.000 0.662 97 A CB -0.581 18.467 19.000 0.080 0.000 0.796 97 A HN 0.460 nan 8.150 nan 0.000 0.463 98 K N -1.644 118.868 120.400 0.186 0.000 2.504 98 K HA 0.169 4.488 4.320 -0.001 0.000 0.195 98 K C 1.201 178.016 176.600 0.359 0.000 1.036 98 K CA 0.647 57.102 56.287 0.279 0.000 0.984 98 K CB -0.129 32.578 32.500 0.345 0.000 0.788 98 K HN 0.724 nan 8.250 nan 0.000 0.488 99 G N -0.119 108.811 108.800 0.218 0.000 2.159 99 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.227 99 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.227 99 G C -0.194 174.698 174.900 -0.013 0.000 0.986 99 G CA -0.513 44.643 45.100 0.093 0.000 0.651 99 G HN 0.199 nan 8.290 nan 0.000 0.523 100 F N -0.057 119.892 119.950 -0.001 0.000 2.680 100 F HA 0.503 5.030 4.527 -0.001 0.000 0.315 100 F C -1.828 174.060 175.800 0.147 0.000 1.099 100 F CA -1.088 56.866 58.000 -0.076 0.000 1.033 100 F CB 2.049 40.707 39.000 -0.571 0.000 1.285 100 F HN -0.010 nan 8.300 nan 0.000 0.457 101 D N 3.213 123.848 120.400 0.391 0.000 2.575 101 D HA 0.227 4.866 4.640 -0.001 0.000 0.250 101 D C 0.582 177.029 176.300 0.246 0.000 1.279 101 D CA -0.522 53.652 54.000 0.291 0.000 0.925 101 D CB 0.828 41.689 40.800 0.102 0.000 1.261 101 D HN 0.246 nan 8.370 nan 0.000 0.567 102 F N 3.418 123.491 119.950 0.206 0.000 2.287 102 F HA -0.023 4.503 4.527 -0.001 0.000 0.301 102 F C 1.384 177.255 175.800 0.119 0.000 1.069 102 F CA 0.897 58.989 58.000 0.155 0.000 1.372 102 F CB -0.486 38.586 39.000 0.119 0.000 1.056 102 F HN 0.189 nan 8.300 nan 0.000 0.523 103 K N 0.147 120.055 120.400 -0.821 0.000 2.305 103 K HA 0.015 4.335 4.320 -0.001 0.000 0.199 103 K C 1.789 178.264 176.600 -0.209 0.000 1.047 103 K CA 1.448 57.387 56.287 -0.580 0.000 0.976 103 K CB -0.268 31.856 32.500 -0.626 0.000 0.765 103 K HN 0.550 nan 8.250 nan 0.000 0.474 104 T N -2.160 112.323 114.554 -0.119 0.000 2.975 104 T HA 0.071 4.420 4.350 -0.001 0.000 0.257 104 T C 1.209 175.904 174.700 -0.008 0.000 1.003 104 T CA -0.448 61.622 62.100 -0.050 0.000 0.932 104 T CB -0.771 68.069 68.868 -0.047 0.000 1.087 104 T HN 0.280 nan 8.240 nan 0.000 0.512 105 C N 2.297 121.624 119.300 0.045 0.000 2.657 105 C HA 0.555 5.014 4.460 -0.001 0.000 0.404 105 C C 0.403 175.431 174.990 0.063 0.000 1.291 105 C CA -1.297 57.758 59.018 0.062 0.000 2.218 105 C CB -1.308 26.554 27.740 0.203 0.000 2.687 105 C HN 0.469 nan 8.230 nan 0.000 0.634 106 N N 0.951 119.672 118.700 0.036 0.000 2.411 106 N HA 0.445 5.185 4.740 -0.001 0.000 0.259 106 N C -0.801 174.750 175.510 0.068 0.000 1.103 106 N CA -0.108 52.964 53.050 0.035 0.000 0.954 106 N CB 0.997 39.487 38.487 0.005 0.000 1.085 106 N HN 0.643 nan 8.380 nan 0.000 0.485 107 V N 4.719 124.676 119.914 0.071 0.000 2.284 107 V HA 0.217 4.336 4.120 -0.001 0.000 0.274 107 V C -0.228 175.899 176.094 0.055 0.000 1.023 107 V CA -0.621 61.728 62.300 0.081 0.000 0.808 107 V CB 0.247 32.132 31.823 0.103 0.000 1.035 107 V HN 0.539 nan 8.190 nan 0.000 0.445 108 L N 5.238 126.483 121.223 0.038 0.000 2.261 108 L HA 0.489 4.828 4.340 -0.001 0.000 0.289 108 L C -0.255 176.617 176.870 0.003 0.000 1.059 108 L CA -0.495 54.355 54.840 0.018 0.000 0.816 108 L CB 1.298 43.362 42.059 0.008 0.000 1.191 108 L HN 0.285 nan 8.230 nan 0.000 0.431 109 V N 3.338 123.247 119.914 -0.008 0.000 2.364 109 V HA 0.332 4.452 4.120 -0.001 0.000 0.272 109 V C 0.836 176.884 176.094 -0.076 0.000 1.036 109 V CA -0.079 62.187 62.300 -0.058 0.000 0.880 109 V CB 1.287 33.069 31.823 -0.068 0.000 0.991 109 V HN 0.909 nan 8.190 nan 0.000 0.460 110 A N 5.927 128.693 122.820 -0.091 0.000 2.637 110 A HA 0.408 4.727 4.320 -0.001 0.000 0.293 110 A C 0.127 177.647 177.584 -0.107 0.000 1.216 110 A CA -0.191 51.798 52.037 -0.079 0.000 0.956 110 A CB 0.098 19.066 19.000 -0.053 0.000 1.174 110 A HN 0.611 nan 8.150 nan 0.000 0.525 111 L N 0.998 122.115 121.223 -0.177 0.000 2.371 111 L HA 0.362 4.701 4.340 -0.001 0.000 0.272 111 L C -0.709 176.070 176.870 -0.152 0.000 1.124 111 L CA 0.393 55.103 54.840 -0.216 0.000 0.816 111 L CB 0.973 42.761 42.059 -0.452 0.000 1.129 111 L HN 0.317 nan 8.230 nan 0.000 0.448 112 E N 4.855 124.995 120.200 -0.100 0.000 2.158 112 E HA 0.257 4.606 4.350 -0.001 0.000 0.271 112 E C -0.990 175.596 176.600 -0.024 0.000 0.911 112 E CA -0.392 55.978 56.400 -0.050 0.000 0.767 112 E CB 2.203 31.881 29.700 -0.037 0.000 1.120 112 E HN 0.471 nan 8.360 nan 0.000 0.405 113 Q N 2.889 122.701 119.800 0.021 0.000 2.339 113 Q HA 0.196 4.536 4.340 -0.001 0.000 0.268 113 Q C -0.576 175.462 176.000 0.063 0.000 1.027 113 Q CA -0.386 55.461 55.803 0.072 0.000 0.759 113 Q CB 1.143 29.988 28.738 0.179 0.000 1.244 113 Q HN 0.410 nan 8.270 nan 0.000 0.464 114 Q N 0.465 120.292 119.800 0.046 0.000 2.442 114 Q HA 0.263 4.602 4.340 -0.001 0.000 0.175 114 Q C 0.509 176.541 176.000 0.052 0.000 1.096 114 Q CA 0.414 56.239 55.803 0.038 0.000 1.009 114 Q CB 0.500 29.250 28.738 0.021 0.000 2.678 114 Q HN 0.663 nan 8.270 nan 0.000 0.509 115 S N -1.742 113.983 115.700 0.041 0.000 3.448 115 S HA 0.304 4.774 4.470 -0.001 0.000 0.254 115 S C -2.338 172.286 174.600 0.039 0.000 1.102 115 S CA -0.181 58.046 58.200 0.044 0.000 0.797 115 S CB -0.315 62.907 63.200 0.037 0.000 0.891 115 S HN 0.482 nan 8.310 nan 0.000 0.474 130 D N 1.116 121.548 120.400 0.053 0.000 2.738 130 D HA 0.170 4.809 4.640 -0.001 0.000 0.246 130 D C 1.343 177.671 176.300 0.048 0.000 1.270 130 D CA 0.267 54.299 54.000 0.053 0.000 0.833 130 D CB 0.837 41.663 40.800 0.045 0.000 1.040 130 D HN 0.092 nan 8.370 nan 0.000 0.487 131 V N 0.228 120.170 119.914 0.048 0.000 2.217 131 V HA 0.046 4.165 4.120 -0.001 0.000 0.248 131 V C 1.366 177.479 176.094 0.031 0.000 1.050 131 V CA 1.280 63.602 62.300 0.037 0.000 1.007 131 V CB -1.317 30.526 31.823 0.033 0.000 0.639 131 V HN 0.486 nan 8.190 nan 0.000 0.452 132 G N -0.842 107.977 108.800 0.031 0.000 3.088 132 G HA2 0.478 4.437 3.960 -0.001 0.000 0.620 132 G HA3 0.478 4.437 3.960 -0.001 0.000 0.620 132 G C -0.529 174.372 174.900 0.002 0.000 1.375 132 G CA -0.499 44.619 45.100 0.031 0.000 1.016 132 G HN 1.232 nan 8.290 nan 0.000 0.590 133 A N 1.057 123.878 122.820 0.001 0.000 2.567 133 A HA 0.619 4.938 4.320 -0.001 0.000 0.240 133 A C 1.298 178.848 177.584 -0.055 0.000 1.053 133 A CA 1.114 53.105 52.037 -0.076 0.000 0.755 133 A CB 0.501 19.450 19.000 -0.084 0.000 0.978 133 A HN 2.249 nan 8.150 nan 0.000 0.507 134 G N 2.166 110.914 108.800 -0.086 0.000 2.372 134 G HA2 0.516 4.475 3.960 -0.001 0.000 0.283 134 G HA3 0.516 4.475 3.960 -0.001 0.000 0.283 134 G C -0.781 174.081 174.900 -0.063 0.000 1.177 134 G CA 0.005 45.067 45.100 -0.064 0.000 0.842 134 G HN 1.003 nan 8.290 nan 0.000 0.503 135 D N 0.840 121.218 120.400 -0.037 0.000 6.041 135 D HA -0.135 4.504 4.640 -0.001 0.000 0.239 135 D C 0.028 176.322 176.300 -0.009 0.000 1.667 135 D CA 0.432 54.416 54.000 -0.027 0.000 1.478 135 D CB -0.047 40.730 40.800 -0.038 0.000 0.683 135 D HN 0.413 nan 8.370 nan 0.000 0.375 136 Q N 0.496 120.302 119.800 0.009 0.000 2.431 136 Q HA 0.281 4.620 4.340 -0.001 0.000 0.349 136 Q C 0.864 176.882 176.000 0.030 0.000 1.119 136 Q CA 1.438 57.259 55.803 0.030 0.000 1.065 136 Q CB 0.676 29.425 28.738 0.019 0.000 1.149 136 Q HN 0.664 nan 8.270 nan 0.000 0.403 137 G N 1.019 109.858 108.800 0.065 0.000 2.684 137 G HA2 0.574 4.533 3.960 -0.001 0.000 0.290 137 G HA3 0.574 4.533 3.960 -0.001 0.000 0.290 137 G C -1.936 172.995 174.900 0.052 0.000 1.425 137 G CA -0.621 44.510 45.100 0.051 0.000 0.822 137 G HN 0.432 nan 8.290 nan 0.000 0.482 138 L N 0.325 121.535 121.223 -0.021 0.000 2.504 138 L HA 0.799 5.138 4.340 -0.001 0.000 0.265 138 L C -1.009 175.697 176.870 -0.272 0.000 0.975 138 L CA -0.559 54.182 54.840 -0.164 0.000 0.864 138 L CB 1.568 43.482 42.059 -0.241 0.000 1.212 138 L HN 0.474 nan 8.230 nan 0.000 0.416 139 M N 4.259 123.747 119.600 -0.187 0.000 2.478 139 M HA 0.619 5.098 4.480 -0.001 0.000 0.327 139 M C -0.971 175.194 176.300 -0.224 0.000 1.187 139 M CA 0.206 55.435 55.300 -0.118 0.000 1.022 139 M CB 1.511 34.152 32.600 0.069 0.000 1.629 139 M HN 0.372 nan 8.290 nan 0.000 0.461 140 F N -0.217 119.791 119.950 0.097 0.000 2.538 140 F HA 0.838 5.365 4.527 -0.002 0.000 0.325 140 F C 0.615 176.488 175.800 0.121 0.000 1.066 140 F CA -0.861 57.202 58.000 0.106 0.000 0.946 140 F CB 2.078 41.145 39.000 0.113 0.000 1.199 140 F HN 0.547 nan 8.300 nan 0.000 0.473 141 G N 0.747 109.722 108.800 0.292 0.000 2.620 141 G HA2 0.554 4.513 3.960 -0.001 0.000 0.301 141 G HA3 0.554 4.513 3.960 -0.001 0.000 0.301 141 G C -2.654 172.291 174.900 0.075 0.000 1.347 141 G CA -0.655 44.539 45.100 0.157 0.000 0.971 141 G HN 0.541 nan 8.290 nan 0.000 0.488 142 Y N 0.494 120.616 120.300 -0.297 0.000 2.534 142 Y HA 0.726 5.275 4.550 -0.001 0.000 0.345 142 Y C -0.631 175.124 175.900 -0.242 0.000 1.031 142 Y CA -0.587 57.252 58.100 -0.435 0.000 1.022 142 Y CB 2.323 40.213 38.460 -0.949 0.000 1.292 142 Y HN 1.038 nan 8.280 nan 0.000 0.459 143 A N 2.911 125.245 122.820 -0.810 0.000 2.574 143 A HA 0.712 5.031 4.320 -0.001 0.000 0.297 143 A C -1.381 175.782 177.584 -0.703 0.000 1.062 143 A CA -0.248 51.481 52.037 -0.514 0.000 0.686 143 A CB 1.812 20.686 19.000 -0.210 0.000 1.285 143 A HN 0.814 nan 8.150 nan 0.000 0.403 144 T N -0.215 114.084 114.554 -0.424 0.000 2.956 144 T HA 0.486 4.835 4.350 -0.001 0.000 0.312 144 T C -0.575 174.038 174.700 -0.145 0.000 1.151 144 T CA 0.202 62.111 62.100 -0.319 0.000 1.024 144 T CB 1.410 70.062 68.868 -0.361 0.000 1.140 144 T HN 0.847 nan 8.240 nan 0.000 0.473 145 D N 2.277 122.625 120.400 -0.087 0.000 2.336 145 D HA -0.036 4.604 4.640 -0.001 0.000 0.229 145 D C 1.264 177.559 176.300 -0.009 0.000 1.061 145 D CA 0.115 54.096 54.000 -0.032 0.000 0.875 145 D CB -0.021 40.772 40.800 -0.011 0.000 0.904 145 D HN 0.872 nan 8.370 nan 0.000 0.525 146 E N 0.537 120.725 120.200 -0.020 0.000 2.409 146 E HA -0.109 4.240 4.350 -0.001 0.000 0.198 146 E C 0.017 176.628 176.600 0.018 0.000 1.024 146 E CA 0.716 57.120 56.400 0.008 0.000 0.861 146 E CB -0.382 29.323 29.700 0.010 0.000 0.788 146 E HN 0.326 nan 8.360 nan 0.000 0.521 147 T N -2.221 112.341 114.554 0.013 0.000 2.883 147 T HA 0.191 4.540 4.350 -0.001 0.000 0.301 147 T C 0.651 175.375 174.700 0.039 0.000 1.158 147 T CA -0.454 61.667 62.100 0.036 0.000 1.007 147 T CB 1.860 70.750 68.868 0.037 0.000 1.186 147 T HN 0.140 nan 8.240 nan 0.000 0.499 148 E N 0.745 120.973 120.200 0.047 0.000 2.153 148 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 148 E C 1.193 177.823 176.600 0.050 0.000 0.988 148 E CA 1.355 57.780 56.400 0.042 0.000 0.811 148 E CB -0.322 29.401 29.700 0.037 0.000 0.746 148 E HN 0.750 nan 8.360 nan 0.000 0.466 149 E N -0.157 120.082 120.200 0.064 0.000 2.338 149 E HA -0.007 4.342 4.350 -0.001 0.000 0.197 149 E C 0.236 176.898 176.600 0.104 0.000 1.007 149 E CA 0.842 57.296 56.400 0.090 0.000 0.849 149 E CB -0.170 29.601 29.700 0.119 0.000 0.774 149 E HN 0.353 nan 8.360 nan 0.000 0.506 150 C N 0.429 119.770 119.300 0.069 0.000 4.588 150 C HA -0.157 4.302 4.460 -0.001 0.000 0.295 150 C C -0.304 174.721 174.990 0.058 0.000 1.316 150 C CA 0.011 59.051 59.018 0.037 0.000 2.041 150 C CB -1.868 25.896 27.740 0.040 0.000 1.224 150 C HN 0.338 nan 8.230 nan 0.000 0.779 151 M N -0.739 118.912 119.600 0.085 0.000 2.518 151 M HA 0.434 4.914 4.480 -0.001 0.000 0.300 151 M C -2.480 173.838 176.300 0.031 0.000 1.175 151 M CA -2.324 53.065 55.300 0.149 0.000 0.890 151 M CB 1.618 34.376 32.600 0.262 0.000 1.710 151 M HN -0.273 nan 8.290 nan 0.000 0.453 152 P HA -0.046 nan 4.420 nan 0.000 0.263 152 P C 0.852 178.107 177.300 -0.074 0.000 1.175 152 P CA -0.022 62.877 63.100 -0.336 0.000 0.761 152 P CB 0.391 31.804 31.700 -0.478 0.000 0.794 153 L N 4.366 125.558 121.223 -0.052 0.000 2.046 153 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 153 L C 2.244 179.146 176.870 0.053 0.000 1.077 153 L CA 2.254 57.079 54.840 -0.024 0.000 0.747 153 L CB -1.574 40.383 42.059 -0.169 0.000 0.896 153 L HN 0.342 nan 8.230 nan 0.000 0.432 154 T N -0.822 113.841 114.554 0.182 0.000 2.653 154 T HA -0.250 4.100 4.350 -0.001 0.000 0.268 154 T C 1.811 176.627 174.700 0.194 0.000 1.035 154 T CA 2.195 64.459 62.100 0.274 0.000 1.154 154 T CB -0.314 68.904 68.868 0.585 0.000 0.862 154 T HN 0.378 nan 8.240 nan 0.000 0.441 155 I N 0.236 120.916 120.570 0.183 0.000 2.703 155 I HA 0.087 4.256 4.170 -0.001 0.000 0.259 155 I C 2.175 178.301 176.117 0.015 0.000 1.151 155 I CA 0.679 62.014 61.300 0.060 0.000 1.470 155 I CB -0.183 37.894 38.000 0.128 0.000 1.112 155 I HN 0.054 nan 8.210 nan 0.000 0.437 156 V N 0.369 120.357 119.914 0.123 0.000 2.295 156 V HA -0.257 3.862 4.120 -0.001 0.000 0.246 156 V C 2.470 178.647 176.094 0.137 0.000 1.049 156 V CA 1.589 63.989 62.300 0.167 0.000 1.024 156 V CB -0.691 31.210 31.823 0.130 0.000 0.648 156 V HN 0.342 nan 8.190 nan 0.000 0.447 157 L N 0.263 121.541 121.223 0.092 0.000 2.046 157 L HA -0.082 4.257 4.340 -0.001 0.000 0.208 157 L C 2.612 179.543 176.870 0.102 0.000 1.077 157 L CA 2.268 57.160 54.840 0.087 0.000 0.747 157 L CB -1.567 40.527 42.059 0.058 0.000 0.896 157 L HN 0.310 nan 8.230 nan 0.000 0.432 158 A N -1.419 121.447 122.820 0.076 0.000 1.908 158 A HA -0.272 4.047 4.320 -0.001 0.000 0.218 158 A C 2.193 179.857 177.584 0.134 0.000 1.181 158 A CA 2.006 54.084 52.037 0.067 0.000 0.627 158 A CB -0.908 18.090 19.000 -0.004 0.000 0.818 158 A HN 0.604 nan 8.150 nan 0.000 0.445 159 H N -0.777 118.395 119.070 0.170 0.000 2.326 159 H HA -0.021 4.534 4.556 -0.001 0.000 0.301 159 H C 2.144 177.548 175.328 0.128 0.000 1.081 159 H CA 1.322 57.490 56.048 0.201 0.000 1.334 159 H CB 0.034 29.923 29.762 0.211 0.000 1.385 159 H HN 0.371 nan 8.280 nan 0.000 0.504 160 K N 0.313 120.840 120.400 0.211 0.000 2.103 160 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 160 K C 1.962 178.601 176.600 0.066 0.000 1.048 160 K CA 0.689 57.028 56.287 0.086 0.000 0.930 160 K CB -0.116 32.430 32.500 0.076 0.000 0.716 160 K HN 0.091 nan 8.250 nan 0.000 0.444 161 L N 1.747 123.035 121.223 0.108 0.000 2.017 161 L HA -0.193 4.146 4.340 -0.001 0.000 0.208 161 L C 1.536 178.468 176.870 0.103 0.000 1.073 161 L CA 1.783 56.684 54.840 0.103 0.000 0.745 161 L CB -0.923 41.211 42.059 0.125 0.000 0.894 161 L HN 0.199 nan 8.230 nan 0.000 0.432 162 N N -2.089 116.709 118.700 0.163 0.000 2.171 162 N HA -0.149 4.590 4.740 -0.001 0.000 0.184 162 N C 1.625 177.193 175.510 0.096 0.000 1.021 162 N CA 1.509 54.690 53.050 0.218 0.000 0.854 162 N CB -0.124 38.605 38.487 0.403 0.000 0.994 162 N HN 0.231 nan 8.380 nan 0.000 0.426 163 T N 0.437 114.906 114.554 -0.143 0.000 2.665 163 T HA -0.202 4.148 4.350 -0.001 0.000 0.268 163 T C 1.846 176.417 174.700 -0.216 0.000 1.035 163 T CA 1.337 63.149 62.100 -0.480 0.000 1.151 163 T CB -0.171 68.408 68.868 -0.481 0.000 0.862 163 T HN 0.235 nan 8.240 nan 0.000 0.438 164 R N 0.802 121.239 120.500 -0.105 0.000 2.081 164 R HA 0.020 4.359 4.340 -0.001 0.000 0.235 164 R C 2.292 178.548 176.300 -0.073 0.000 1.131 164 R CA 1.587 57.643 56.100 -0.073 0.000 0.960 164 R CB -0.338 29.943 30.300 -0.031 0.000 0.856 164 R HN 0.411 nan 8.270 nan 0.000 0.436 165 M N -0.211 119.360 119.600 -0.048 0.000 2.374 165 M HA 0.042 4.522 4.480 -0.001 0.000 0.264 165 M C 2.277 178.515 176.300 -0.104 0.000 1.067 165 M CA 1.435 56.688 55.300 -0.080 0.000 1.103 165 M CB -0.104 32.470 32.600 -0.042 0.000 1.402 165 M HN 0.308 nan 8.290 nan 0.000 0.444 166 A N 0.641 123.418 122.820 -0.071 0.000 1.929 166 A HA -0.128 4.191 4.320 -0.001 0.000 0.216 166 A C 1.765 179.283 177.584 -0.110 0.000 1.176 166 A CA 1.538 53.533 52.037 -0.070 0.000 0.628 166 A CB -0.443 18.553 19.000 -0.007 0.000 0.816 166 A HN 0.322 nan 8.150 nan 0.000 0.444 167 D N 0.425 120.756 120.400 -0.115 0.000 2.084 167 D HA -0.129 4.510 4.640 -0.001 0.000 0.194 167 D C 1.960 178.190 176.300 -0.117 0.000 0.990 167 D CA 1.228 55.162 54.000 -0.111 0.000 0.826 167 D CB -0.420 40.318 40.800 -0.103 0.000 0.971 167 D HN 0.427 nan 8.370 nan 0.000 0.453 168 L N 0.314 121.459 121.223 -0.130 0.000 2.131 168 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 168 L C 2.626 179.378 176.870 -0.197 0.000 1.092 168 L CA 0.788 55.534 54.840 -0.158 0.000 0.759 168 L CB -0.294 41.656 42.059 -0.181 0.000 0.903 168 L HN -0.016 nan 8.230 nan 0.000 0.435 169 R N 0.441 120.820 120.500 -0.202 0.000 2.066 169 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 169 R C 2.447 178.652 176.300 -0.157 0.000 1.131 169 R CA 1.222 57.197 56.100 -0.208 0.000 0.955 169 R CB 0.018 30.205 30.300 -0.189 0.000 0.851 169 R HN 0.271 nan 8.270 nan 0.000 0.432 170 R N -0.180 120.237 120.500 -0.138 0.000 2.193 170 R HA -0.025 4.315 4.340 -0.001 0.000 0.213 170 R C 2.338 178.580 176.300 -0.097 0.000 1.055 170 R CA 1.326 57.355 56.100 -0.119 0.000 0.995 170 R CB 0.064 30.292 30.300 -0.121 0.000 0.893 170 R HN 0.320 nan 8.270 nan 0.000 0.459 171 S N -1.187 114.455 115.700 -0.096 0.000 2.395 171 S HA 0.078 4.548 4.470 -0.001 0.000 0.225 171 S C 1.593 176.151 174.600 -0.071 0.000 1.027 171 S CA 0.862 59.015 58.200 -0.077 0.000 0.965 171 S CB 0.492 63.648 63.200 -0.074 0.000 0.812 171 S HN 0.439 nan 8.310 nan 0.000 0.482 172 G N -0.072 108.675 108.800 -0.089 0.000 2.296 172 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.188 172 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.188 172 G C 0.798 175.648 174.900 -0.084 0.000 1.000 172 G CA 0.085 45.139 45.100 -0.077 0.000 0.672 172 G HN 0.479 nan 8.290 nan 0.000 0.483 173 V N 0.859 120.717 119.914 -0.093 0.000 2.324 173 V HA 0.021 4.141 4.120 -0.001 0.000 0.250 173 V C 1.516 177.533 176.094 -0.129 0.000 1.060 173 V CA 2.024 64.272 62.300 -0.086 0.000 1.042 173 V CB -0.247 31.530 31.823 -0.078 0.000 0.650 173 V HN 0.401 nan 8.190 nan 0.000 0.450 174 L N 1.765 122.832 121.223 -0.259 0.000 2.408 174 L HA 0.297 4.636 4.340 -0.001 0.000 0.257 174 L C -1.761 174.770 176.870 -0.565 0.000 1.053 174 L CA -1.108 53.416 54.840 -0.526 0.000 0.922 174 L CB 1.746 43.325 42.059 -0.800 0.000 1.261 174 L HN 0.151 nan 8.230 nan 0.000 0.458 175 P HA -0.085 nan 4.420 nan 0.000 0.245 175 P C 0.946 178.230 177.300 -0.026 0.000 1.212 175 P CA 0.575 63.597 63.100 -0.130 0.000 0.774 175 P CB 0.049 31.740 31.700 -0.016 0.000 0.999 176 W N -1.795 119.506 121.300 0.001 0.000 2.942 176 W HA 0.269 4.928 4.660 -0.001 0.000 0.263 176 W C -0.083 176.452 176.519 0.026 0.000 1.296 176 W CA -0.572 56.785 57.345 0.019 0.000 1.504 176 W CB -0.901 28.568 29.460 0.014 0.000 1.096 176 W HN -0.245 nan 8.180 nan 0.000 0.639 177 L N 3.207 124.257 121.223 -0.288 0.000 2.462 177 L HA 0.168 4.507 4.340 -0.001 0.000 0.272 177 L C 0.483 177.286 176.870 -0.112 0.000 1.166 177 L CA 0.170 54.847 54.840 -0.273 0.000 0.880 177 L CB 0.126 41.846 42.059 -0.564 0.000 1.142 177 L HN -0.084 nan 8.230 nan 0.000 0.473 178 R N 4.885 125.348 120.500 -0.061 0.000 2.782 178 R HA 0.377 4.716 4.340 -0.001 0.000 0.258 178 R C -1.558 174.647 176.300 -0.158 0.000 1.055 178 R CA -1.574 54.459 56.100 -0.111 0.000 1.065 178 R CB 0.584 30.842 30.300 -0.070 0.000 1.172 178 R HN 0.366 nan 8.270 nan 0.000 0.510 179 P HA -0.160 nan 4.420 nan 0.000 0.216 179 P C -0.284 177.008 177.300 -0.015 0.000 1.150 179 P CA 1.288 64.276 63.100 -0.186 0.000 0.837 179 P CB 0.113 31.537 31.700 -0.461 0.000 0.786 180 D N -0.086 120.342 120.400 0.048 0.000 2.317 180 D HA 0.278 4.917 4.640 -0.001 0.000 0.252 180 D C -0.276 176.071 176.300 0.077 0.000 1.174 180 D CA -0.085 54.019 54.000 0.174 0.000 0.866 180 D CB 0.251 41.278 40.800 0.378 0.000 1.127 180 D HN 0.034 nan 8.370 nan 0.000 0.467 181 S N 2.391 118.216 115.700 0.207 0.000 2.638 181 S HA 0.677 5.146 4.470 -0.001 0.000 0.274 181 S C -0.908 173.863 174.600 0.285 0.000 1.157 181 S CA -1.114 57.217 58.200 0.218 0.000 0.826 181 S CB 2.128 65.416 63.200 0.147 0.000 1.139 181 S HN 0.437 nan 8.310 nan 0.000 0.474 182 K N 0.171 120.732 120.400 0.268 0.000 2.501 182 K HA 0.649 4.969 4.320 -0.001 0.000 0.252 182 K C -1.699 175.011 176.600 0.183 0.000 0.934 182 K CA -0.312 56.102 56.287 0.213 0.000 0.797 182 K CB 2.270 34.903 32.500 0.222 0.000 1.270 182 K HN 0.779 nan 8.250 nan 0.000 0.431 183 T N 2.873 117.517 114.554 0.149 0.000 2.893 183 T HA 0.384 4.734 4.350 -0.001 0.000 0.293 183 T C -1.497 173.270 174.700 0.113 0.000 1.027 183 T CA -0.651 61.534 62.100 0.141 0.000 0.988 183 T CB 1.672 70.629 68.868 0.149 0.000 1.043 183 T HN 0.523 nan 8.240 nan 0.000 0.461 184 Q N 1.536 121.403 119.800 0.112 0.000 2.305 184 Q HA 0.655 4.994 4.340 -0.001 0.000 0.271 184 Q C -1.556 174.505 176.000 0.101 0.000 1.046 184 Q CA -0.848 55.011 55.803 0.094 0.000 0.798 184 Q CB 3.026 31.811 28.738 0.079 0.000 1.286 184 Q HN 0.364 nan 8.270 nan 0.000 0.435 185 V N 1.711 121.687 119.914 0.103 0.000 2.443 185 V HA 0.430 4.549 4.120 -0.001 0.000 0.293 185 V C -0.333 175.838 176.094 0.128 0.000 1.021 185 V CA -0.543 61.819 62.300 0.105 0.000 0.848 185 V CB 1.850 33.735 31.823 0.103 0.000 0.998 185 V HN 0.823 nan 8.190 nan 0.000 0.424 186 T N 4.817 119.433 114.554 0.104 0.000 2.791 186 T HA 0.700 5.049 4.350 -0.001 0.000 0.288 186 T C -0.875 173.903 174.700 0.131 0.000 0.999 186 T CA -0.359 61.810 62.100 0.114 0.000 0.952 186 T CB 1.188 70.070 68.868 0.023 0.000 0.938 186 T HN 0.329 nan 8.240 nan 0.000 0.444 187 V N 5.735 125.763 119.914 0.190 0.000 2.513 187 V HA 0.439 4.558 4.120 -0.001 0.000 0.299 187 V C 0.132 176.304 176.094 0.129 0.000 1.035 187 V CA -0.871 61.490 62.300 0.101 0.000 0.889 187 V CB 1.866 33.677 31.823 -0.019 0.000 0.988 187 V HN 0.895 nan 8.190 nan 0.000 0.440 188 Q N 2.742 122.554 119.800 0.019 0.000 2.267 188 Q HA 0.473 4.813 4.340 -0.001 0.000 0.255 188 Q C -1.448 174.454 176.000 -0.163 0.000 0.923 188 Q CA -0.076 55.736 55.803 0.015 0.000 0.925 188 Q CB 1.344 30.118 28.738 0.060 0.000 1.195 188 Q HN 0.659 nan 8.270 nan 0.000 0.417 189 Y N 0.406 120.504 120.300 -0.337 0.000 2.730 189 Y HA 0.728 5.277 4.550 -0.001 0.000 0.325 189 Y C -0.275 175.419 175.900 -0.344 0.000 1.132 189 Y CA -1.022 56.816 58.100 -0.436 0.000 1.206 189 Y CB 1.430 39.364 38.460 -0.877 0.000 1.390 189 Y HN 0.283 nan 8.280 nan 0.000 0.555 190 V N 0.835 120.759 119.914 0.016 0.000 2.823 190 V HA 0.200 4.320 4.120 -0.001 0.000 0.296 190 V C -0.975 175.244 176.094 0.208 0.000 1.250 190 V CA -1.000 61.359 62.300 0.098 0.000 0.939 190 V CB 1.912 33.775 31.823 0.067 0.000 1.062 190 V HN 0.712 nan 8.190 nan 0.000 0.433 191 Q N 1.968 121.926 119.800 0.265 0.000 2.544 191 Q HA 0.463 4.802 4.340 -0.001 0.000 0.194 191 Q C -0.118 175.978 176.000 0.159 0.000 1.104 191 Q CA 0.217 56.169 55.803 0.248 0.000 1.131 191 Q CB 0.459 29.326 28.738 0.215 0.000 1.210 191 Q HN 0.720 nan 8.270 nan 0.000 0.639 192 D N -0.020 120.459 120.400 0.131 0.000 2.296 192 D HA 0.058 4.698 4.640 -0.001 0.000 0.224 192 D C -1.132 175.219 176.300 0.086 0.000 1.324 192 D CA -0.319 53.740 54.000 0.098 0.000 0.940 192 D CB 0.030 40.885 40.800 0.091 0.000 1.492 192 D HN 0.581 nan 8.370 nan 0.000 0.531 193 N N 2.117 120.864 118.700 0.078 0.000 2.790 193 N HA -0.211 4.528 4.740 -0.001 0.000 0.272 193 N C 0.725 176.279 175.510 0.073 0.000 0.957 193 N CA 1.767 54.859 53.050 0.069 0.000 0.859 193 N CB -0.395 38.125 38.487 0.056 0.000 0.922 193 N HN 0.740 nan 8.380 nan 0.000 0.576 194 G N -2.270 106.583 108.800 0.088 0.000 2.033 194 G HA2 0.512 4.471 3.960 -0.001 0.000 0.088 194 G HA3 0.512 4.471 3.960 -0.001 0.000 0.088 194 G C -1.360 173.609 174.900 0.115 0.000 0.790 194 G CA 0.292 45.452 45.100 0.100 0.000 1.131 194 G HN 0.963 nan 8.290 nan 0.000 0.361 195 A N -1.323 121.558 122.820 0.101 0.000 2.590 195 A HA 0.736 5.055 4.320 -0.001 0.000 0.296 195 A C -0.040 177.608 177.584 0.106 0.000 1.050 195 A CA 0.378 52.470 52.037 0.093 0.000 0.697 195 A CB 0.826 19.850 19.000 0.040 0.000 1.277 195 A HN 2.121 nan 8.150 nan 0.000 0.411 196 V N 1.052 121.071 119.914 0.174 0.000 5.560 196 V HA -0.224 3.895 4.120 -0.001 0.000 0.297 196 V C -0.271 176.000 176.094 0.295 0.000 0.697 196 V CA 1.659 64.123 62.300 0.272 0.000 1.103 196 V CB -1.666 30.267 31.823 0.184 0.000 1.292 196 V HN 0.683 nan 8.190 nan 0.000 0.440 197 I N 7.029 127.785 120.570 0.311 0.000 2.355 197 I HA 0.430 4.599 4.170 -0.001 0.000 0.288 197 I C -1.748 174.394 176.117 0.042 0.000 0.999 197 I CA -2.052 59.358 61.300 0.183 0.000 1.163 197 I CB 2.266 40.330 38.000 0.107 0.000 1.316 197 I HN 0.302 nan 8.210 nan 0.000 0.454 198 P HA 0.067 nan 4.420 nan 0.000 0.271 198 P C 0.247 177.413 177.300 -0.222 0.000 1.216 198 P CA -0.001 62.690 63.100 -0.683 0.000 0.776 198 P CB 2.138 33.404 31.700 -0.723 0.000 0.881 199 V N 2.988 122.772 119.914 -0.216 0.000 3.013 199 V HA 0.155 4.275 4.120 -0.001 0.000 0.238 199 V C 1.043 177.196 176.094 0.099 0.000 1.161 199 V CA 1.127 63.422 62.300 -0.009 0.000 1.170 199 V CB -0.322 31.483 31.823 -0.030 0.000 0.917 199 V HN 0.718 nan 8.190 nan 0.000 0.478 200 R N -1.309 119.202 120.500 0.019 0.000 2.690 200 R HA 0.570 4.909 4.340 -0.001 0.000 0.269 200 R C -1.889 174.416 176.300 0.009 0.000 1.037 200 R CA -0.728 55.427 56.100 0.092 0.000 0.877 200 R CB 1.725 32.056 30.300 0.051 0.000 1.255 200 R HN -0.179 nan 8.270 nan 0.000 0.467 201 V N 3.461 123.400 119.914 0.040 0.000 2.387 201 V HA 0.031 4.150 4.120 -0.001 0.000 0.260 201 V C 1.123 177.228 176.094 0.018 0.000 1.054 201 V CA -0.154 62.152 62.300 0.011 0.000 0.967 201 V CB 0.520 32.347 31.823 0.007 0.000 1.036 201 V HN 0.786 nan 8.190 nan 0.000 0.481 202 H N 4.014 123.057 119.070 -0.045 0.000 2.299 202 H HA -0.006 4.549 4.556 -0.001 0.000 0.302 202 H C 0.999 176.276 175.328 -0.084 0.000 1.078 202 H CA 1.870 57.891 56.048 -0.044 0.000 1.323 202 H CB 0.704 30.460 29.762 -0.010 0.000 1.381 202 H HN 0.639 nan 8.280 nan 0.000 0.498 203 T N -0.635 114.032 114.554 0.187 0.000 2.889 203 T HA 0.530 4.880 4.350 -0.001 0.000 0.315 203 T C -1.262 173.440 174.700 0.004 0.000 1.291 203 T CA -0.847 61.285 62.100 0.053 0.000 1.028 203 T CB 1.241 70.216 68.868 0.180 0.000 1.235 203 T HN 0.110 nan 8.240 nan 0.000 0.491 204 I N 3.056 123.591 120.570 -0.060 0.000 2.499 204 I HA 0.551 4.721 4.170 -0.001 0.000 0.288 204 I C -0.940 175.253 176.117 0.127 0.000 1.048 204 I CA -1.164 60.151 61.300 0.024 0.000 1.062 204 I CB 2.342 40.339 38.000 -0.005 0.000 1.238 204 I HN 0.441 nan 8.210 nan 0.000 0.426 205 V N 7.210 127.223 119.914 0.165 0.000 2.409 205 V HA 0.544 4.663 4.120 -0.001 0.000 0.291 205 V C -0.344 175.863 176.094 0.188 0.000 1.020 205 V CA -0.625 61.801 62.300 0.211 0.000 0.848 205 V CB 2.241 34.172 31.823 0.180 0.000 0.990 205 V HN 0.601 nan 8.190 nan 0.000 0.430 206 I N 3.105 123.800 120.570 0.209 0.000 2.619 206 I HA 0.798 4.967 4.170 -0.001 0.000 0.292 206 I C -0.787 175.464 176.117 0.223 0.000 1.100 206 I CA 0.074 61.496 61.300 0.203 0.000 1.043 206 I CB 2.380 40.495 38.000 0.191 0.000 1.239 206 I HN 0.566 nan 8.210 nan 0.000 0.420 207 S N 6.239 122.086 115.700 0.245 0.000 2.557 207 S HA 0.702 5.171 4.470 -0.001 0.000 0.291 207 S C -1.067 173.705 174.600 0.286 0.000 1.116 207 S CA -0.622 57.765 58.200 0.312 0.000 0.992 207 S CB 1.959 65.389 63.200 0.383 0.000 1.028 207 S HN 0.619 nan 8.310 nan 0.000 0.484 208 V N 3.323 123.355 119.914 0.196 0.000 2.841 208 V HA 0.490 4.609 4.120 -0.001 0.000 0.310 208 V C -0.525 175.331 176.094 -0.397 0.000 1.090 208 V CA -0.690 61.589 62.300 -0.035 0.000 0.930 208 V CB 1.976 33.846 31.823 0.079 0.000 1.014 208 V HN 0.975 nan 8.190 nan 0.000 0.425 209 Q N 5.304 124.500 119.800 -1.006 0.000 2.454 209 Q HA 0.338 4.677 4.340 -0.001 0.000 0.247 209 Q C -0.921 174.909 176.000 -0.284 0.000 1.028 209 Q CA 0.090 55.166 55.803 -1.213 0.000 0.910 209 Q CB 0.492 28.686 28.738 -0.905 0.000 1.276 209 Q HN 0.995 nan 8.270 nan 0.000 0.489 210 H N 0.135 119.161 119.070 -0.074 0.000 2.981 210 H HA 0.375 4.930 4.556 -0.001 0.000 0.327 210 H C -1.118 174.285 175.328 0.124 0.000 1.342 210 H CA -1.127 54.994 56.048 0.121 0.000 1.123 210 H CB 0.603 30.496 29.762 0.219 0.000 1.851 210 H HN 0.530 nan 8.280 nan 0.000 0.531 211 N N 0.812 119.735 118.700 0.372 0.000 2.467 211 N HA 0.005 4.745 4.740 -0.001 0.000 0.262 211 N C 1.192 176.872 175.510 0.284 0.000 1.234 211 N CA -0.334 52.869 53.050 0.255 0.000 0.952 211 N CB 1.163 39.780 38.487 0.216 0.000 1.158 211 N HN 0.584 nan 8.380 nan 0.000 0.463 212 E N 0.429 120.740 120.200 0.186 0.000 2.077 212 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 212 E C -0.449 176.199 176.600 0.080 0.000 0.989 212 E CA 1.096 57.584 56.400 0.146 0.000 0.800 212 E CB -0.042 29.718 29.700 0.099 0.000 0.746 212 E HN 0.523 nan 8.360 nan 0.000 0.452 213 D N 1.135 121.572 120.400 0.062 0.000 2.767 213 D HA 0.093 4.733 4.640 -0.001 0.000 0.231 213 D C 0.187 176.464 176.300 -0.039 0.000 1.105 213 D CA 0.316 54.326 54.000 0.017 0.000 1.024 213 D CB 0.064 40.884 40.800 0.033 0.000 1.123 213 D HN -0.004 nan 8.370 nan 0.000 0.470 214 I N 1.139 121.636 120.570 -0.121 0.000 2.715 214 I HA -0.001 4.168 4.170 -0.001 0.000 0.288 214 I C -0.383 175.532 176.117 -0.338 0.000 1.371 214 I CA -0.249 60.873 61.300 -0.296 0.000 1.056 214 I CB 2.129 39.820 38.000 -0.515 0.000 1.339 214 I HN -0.077 nan 8.210 nan 0.000 0.425 215 T N 5.378 119.752 114.554 -0.300 0.000 2.898 215 T HA 0.192 4.541 4.350 -0.001 0.000 0.301 215 T C 1.130 175.643 174.700 -0.312 0.000 1.049 215 T CA -0.148 61.807 62.100 -0.242 0.000 1.095 215 T CB 0.651 69.422 68.868 -0.161 0.000 0.976 215 T HN 0.503 nan 8.240 nan 0.000 0.539 216 L N 3.038 124.126 121.223 -0.224 0.000 2.083 216 L HA 0.044 4.383 4.340 -0.001 0.000 0.209 216 L C 2.553 179.323 176.870 -0.166 0.000 1.083 216 L CA 1.851 56.575 54.840 -0.195 0.000 0.752 216 L CB -0.989 41.014 42.059 -0.093 0.000 0.899 216 L HN 0.883 nan 8.230 nan 0.000 0.433 217 E N -1.050 119.067 120.200 -0.137 0.000 2.106 217 E HA -0.185 4.164 4.350 -0.001 0.000 0.192 217 E C 2.048 178.568 176.600 -0.133 0.000 0.984 217 E CA 1.016 57.352 56.400 -0.107 0.000 0.806 217 E CB 0.084 29.736 29.700 -0.079 0.000 0.750 217 E HN 0.539 nan 8.360 nan 0.000 0.458 218 A N 0.630 123.333 122.820 -0.195 0.000 1.929 218 A HA -0.110 4.209 4.320 -0.001 0.000 0.216 218 A C 2.132 179.543 177.584 -0.288 0.000 1.176 218 A CA 1.017 52.924 52.037 -0.215 0.000 0.628 218 A CB -0.332 18.515 19.000 -0.257 0.000 0.816 218 A HN 0.209 nan 8.150 nan 0.000 0.444 219 M N -1.054 118.262 119.600 -0.474 0.000 2.099 219 M HA -0.128 4.351 4.480 -0.001 0.000 0.262 219 M C 2.355 178.598 176.300 -0.096 0.000 1.067 219 M CA 1.516 56.496 55.300 -0.533 0.000 1.124 219 M CB -0.369 31.836 32.600 -0.658 0.000 1.353 219 M HN 0.306 nan 8.290 nan 0.000 0.410 220 R N 0.171 120.620 120.500 -0.085 0.000 2.105 220 R HA -0.193 4.146 4.340 -0.001 0.000 0.239 220 R C 2.135 178.429 176.300 -0.010 0.000 1.135 220 R CA 1.726 57.819 56.100 -0.012 0.000 0.967 220 R CB -0.327 29.960 30.300 -0.022 0.000 0.861 220 R HN 0.492 nan 8.270 nan 0.000 0.442 221 E N 0.440 120.625 120.200 -0.026 0.000 2.072 221 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 221 E C 1.875 178.489 176.600 0.023 0.000 0.982 221 E CA 1.066 57.452 56.400 -0.022 0.000 0.803 221 E CB -0.029 29.653 29.700 -0.030 0.000 0.755 221 E HN 0.334 nan 8.360 nan 0.000 0.453 222 A N 0.600 123.477 122.820 0.094 0.000 1.969 222 A HA -0.097 4.222 4.320 -0.001 0.000 0.218 222 A C 2.028 179.707 177.584 0.159 0.000 1.169 222 A CA 0.839 52.982 52.037 0.177 0.000 0.635 222 A CB -0.386 18.855 19.000 0.402 0.000 0.810 222 A HN 0.310 nan 8.150 nan 0.000 0.445 223 L N -0.318 121.007 121.223 0.170 0.000 2.141 223 L HA -0.055 4.285 4.340 -0.001 0.000 0.209 223 L C 2.296 179.214 176.870 0.079 0.000 1.094 223 L CA 2.098 57.026 54.840 0.146 0.000 0.763 223 L CB -0.672 41.489 42.059 0.171 0.000 0.908 223 L HN 0.490 nan 8.230 nan 0.000 0.437 224 K N -1.062 119.341 120.400 0.005 0.000 2.067 224 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 224 K C 1.942 178.512 176.600 -0.049 0.000 1.048 224 K CA 0.695 56.925 56.287 -0.095 0.000 0.954 224 K CB 0.258 32.595 32.500 -0.272 0.000 0.737 224 K HN 0.087 nan 8.250 nan 0.000 0.444 225 E N 0.836 121.020 120.200 -0.026 0.000 2.033 225 E HA -0.133 4.216 4.350 -0.001 0.000 0.189 225 E C 2.053 178.661 176.600 0.013 0.000 0.979 225 E CA 1.317 57.712 56.400 -0.009 0.000 0.802 225 E CB -0.064 29.632 29.700 -0.006 0.000 0.763 225 E HN 0.411 nan 8.360 nan 0.000 0.449 226 Q N 0.264 120.080 119.800 0.027 0.000 2.331 226 Q HA -0.008 4.331 4.340 -0.001 0.000 0.203 226 Q C 2.182 178.195 176.000 0.021 0.000 0.944 226 Q CA 1.006 56.823 55.803 0.023 0.000 0.892 226 Q CB 0.519 29.272 28.738 0.025 0.000 0.983 226 Q HN 0.204 nan 8.270 nan 0.000 0.482 227 V N -2.244 117.694 119.914 0.040 0.000 2.840 227 V HA 0.028 4.147 4.120 -0.001 0.000 0.234 227 V C 1.790 177.924 176.094 0.067 0.000 1.159 227 V CA 0.345 62.671 62.300 0.043 0.000 1.194 227 V CB -0.276 31.574 31.823 0.045 0.000 0.971 227 V HN 0.175 nan 8.190 nan 0.000 0.494 228 I N 0.809 121.436 120.570 0.095 0.000 2.099 228 I HA -0.210 3.959 4.170 -0.001 0.000 0.239 228 I C 2.737 178.924 176.117 0.116 0.000 1.066 228 I CA 2.400 63.781 61.300 0.136 0.000 1.324 228 I CB -0.366 37.768 38.000 0.224 0.000 1.037 228 I HN 0.275 nan 8.210 nan 0.000 0.401 229 K N 0.562 121.015 120.400 0.088 0.000 2.362 229 K HA -0.035 4.284 4.320 -0.001 0.000 0.200 229 K C 1.742 178.372 176.600 0.051 0.000 1.046 229 K CA 1.026 57.355 56.287 0.070 0.000 0.952 229 K CB -0.082 32.442 32.500 0.040 0.000 0.753 229 K HN 0.330 nan 8.250 nan 0.000 0.466 230 A N 0.463 123.309 122.820 0.044 0.000 2.251 230 A HA 0.033 4.353 4.320 -0.001 0.000 0.209 230 A C 1.710 179.314 177.584 0.033 0.000 1.187 230 A CA 0.622 52.677 52.037 0.029 0.000 0.823 230 A CB 0.015 19.024 19.000 0.015 0.000 0.846 230 A HN 0.188 nan 8.150 nan 0.000 0.486 231 V N -4.690 115.255 119.914 0.053 0.000 3.305 231 V HA 0.294 4.413 4.120 -0.001 0.000 0.247 231 V C 0.258 176.402 176.094 0.083 0.000 1.426 231 V CA 0.083 62.417 62.300 0.057 0.000 1.162 231 V CB -0.009 31.847 31.823 0.054 0.000 0.961 231 V HN -0.053 nan 8.190 nan 0.000 0.449 232 V N 3.734 123.709 119.914 0.103 0.000 2.432 232 V HA 0.428 4.547 4.120 -0.001 0.000 0.271 232 V C -2.157 174.025 176.094 0.145 0.000 1.046 232 V CA -1.352 61.032 62.300 0.140 0.000 0.945 232 V CB 0.503 32.417 31.823 0.152 0.000 0.992 232 V HN 0.391 nan 8.190 nan 0.000 0.471 233 P HA 0.051 nan 4.420 nan 0.000 0.262 233 P C 0.832 178.135 177.300 0.004 0.000 1.182 233 P CA 0.275 63.429 63.100 0.090 0.000 0.761 233 P CB 0.780 32.550 31.700 0.116 0.000 0.795 234 A N 5.086 127.885 122.820 -0.036 0.000 1.940 234 A HA -0.305 4.014 4.320 -0.001 0.000 0.221 234 A C 2.074 179.582 177.584 -0.126 0.000 1.190 234 A CA 2.126 54.133 52.037 -0.051 0.000 0.647 234 A CB -1.107 17.865 19.000 -0.047 0.000 0.821 234 A HN 0.625 nan 8.150 nan 0.000 0.457 235 K N -1.781 118.453 120.400 -0.276 0.000 2.173 235 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 235 K C 1.429 177.753 176.600 -0.460 0.000 1.046 235 K CA 2.126 58.149 56.287 -0.440 0.000 0.929 235 K CB -0.300 31.779 32.500 -0.702 0.000 0.720 235 K HN 0.626 nan 8.250 nan 0.000 0.453 236 Y N 0.212 120.502 120.300 -0.015 0.000 2.509 236 Y HA 0.232 4.781 4.550 -0.001 0.000 0.270 236 Y C 0.723 176.614 175.900 -0.016 0.000 1.103 236 Y CA -0.242 57.843 58.100 -0.025 0.000 1.278 236 Y CB 0.182 38.625 38.460 -0.029 0.000 1.087 236 Y HN -0.126 nan 8.280 nan 0.000 0.542 237 L N 0.807 122.099 121.223 0.116 0.000 2.395 237 L HA 0.291 4.630 4.340 -0.001 0.000 0.269 237 L C -0.442 176.462 176.870 0.056 0.000 1.133 237 L CA 0.026 54.925 54.840 0.098 0.000 0.812 237 L CB 1.004 43.142 42.059 0.133 0.000 1.125 237 L HN 0.098 nan 8.230 nan 0.000 0.452 238 D N -1.012 119.419 120.400 0.052 0.000 2.636 238 D HA 0.152 4.791 4.640 -0.001 0.000 0.275 238 D C 0.181 176.506 176.300 0.041 0.000 1.130 238 D CA -0.528 53.487 54.000 0.024 0.000 1.031 238 D CB 1.564 42.358 40.800 -0.011 0.000 1.451 238 D HN 0.426 nan 8.370 nan 0.000 0.505 239 E N -0.481 119.730 120.200 0.019 0.000 2.481 239 E HA -0.019 4.331 4.350 -0.001 0.000 0.195 239 E C -0.067 176.543 176.600 0.017 0.000 1.047 239 E CA 0.589 57.004 56.400 0.025 0.000 0.867 239 E CB 0.347 30.052 29.700 0.010 0.000 0.858 239 E HN 0.347 nan 8.360 nan 0.000 0.513 240 D N -0.315 120.076 120.400 -0.015 0.000 2.454 240 D HA 0.011 4.650 4.640 -0.001 0.000 0.219 240 D C 0.246 176.485 176.300 -0.102 0.000 1.081 240 D CA 0.194 54.161 54.000 -0.054 0.000 0.867 240 D CB 0.262 41.010 40.800 -0.087 0.000 1.054 240 D HN -0.104 nan 8.370 nan 0.000 0.500 241 T N 1.922 116.411 114.554 -0.109 0.000 2.867 241 T HA -0.033 4.316 4.350 -0.001 0.000 0.290 241 T C 0.757 175.288 174.700 -0.281 0.000 1.025 241 T CA 0.556 62.526 62.100 -0.216 0.000 1.146 241 T CB 0.352 69.091 68.868 -0.216 0.000 1.024 241 T HN -0.004 nan 8.240 nan 0.000 0.519 242 I N 3.562 123.949 120.570 -0.305 0.000 2.353 242 I HA 0.328 4.497 4.170 -0.001 0.000 0.293 242 I C -0.523 175.327 176.117 -0.446 0.000 0.992 242 I CA -0.697 60.440 61.300 -0.271 0.000 1.268 242 I CB 0.832 38.747 38.000 -0.142 0.000 1.387 242 I HN 0.565 nan 8.210 nan 0.000 0.478 243 Y N 4.403 124.573 120.300 -0.217 0.000 2.341 243 Y HA 0.426 4.975 4.550 -0.001 0.000 0.337 243 Y C 0.047 175.766 175.900 -0.301 0.000 1.014 243 Y CA -0.605 57.402 58.100 -0.156 0.000 1.111 243 Y CB 1.097 39.523 38.460 -0.057 0.000 1.194 243 Y HN 0.414 nan 8.280 nan 0.000 0.462 244 H N 5.233 124.422 119.070 0.199 0.000 2.675 244 H HA 0.357 4.912 4.556 -0.001 0.000 0.258 244 H C -1.254 174.168 175.328 0.157 0.000 1.271 244 H CA -0.463 55.674 56.048 0.148 0.000 1.462 244 H CB 0.614 30.440 29.762 0.108 0.000 1.467 244 H HN 0.581 nan 8.280 nan 0.000 0.501 245 L N 3.200 124.568 121.223 0.242 0.000 2.265 245 L HA 0.231 4.570 4.340 -0.001 0.000 0.289 245 L C 0.252 177.227 176.870 0.174 0.000 1.033 245 L CA -0.754 54.205 54.840 0.199 0.000 0.814 245 L CB 1.115 43.267 42.059 0.155 0.000 1.203 245 L HN 0.409 nan 8.230 nan 0.000 0.423 246 Q N 0.901 120.818 119.800 0.196 0.000 2.459 246 Q HA -0.163 4.177 4.340 -0.001 0.000 0.322 246 Q C -1.900 174.201 176.000 0.168 0.000 1.427 246 Q CA 0.189 56.112 55.803 0.200 0.000 0.861 246 Q CB -1.211 27.625 28.738 0.163 0.000 1.137 246 Q HN 0.586 nan 8.270 nan 0.000 0.394 247 P HA -0.110 nan 4.420 nan 0.000 0.216 247 P C 0.820 178.177 177.300 0.095 0.000 1.150 247 P CA 1.362 64.538 63.100 0.126 0.000 0.837 247 P CB 0.109 31.861 31.700 0.086 0.000 0.786 248 S N -1.136 114.625 115.700 0.101 0.000 2.803 248 S HA 0.388 4.858 4.470 -0.001 0.000 0.228 248 S C 1.347 176.006 174.600 0.097 0.000 0.953 248 S CA 0.351 58.596 58.200 0.077 0.000 0.983 248 S CB -0.919 62.314 63.200 0.055 0.000 0.784 248 S HN 0.424 nan 8.310 nan 0.000 0.498 249 G N 2.562 111.431 108.800 0.115 0.000 2.559 249 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.282 249 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.282 249 G C -0.231 174.786 174.900 0.195 0.000 1.177 249 G CA -0.422 44.748 45.100 0.118 0.000 0.960 249 G HN 0.445 nan 8.290 nan 0.000 0.540 250 R N -0.133 120.497 120.500 0.217 0.000 2.596 250 R HA 0.665 5.004 4.340 -0.001 0.000 0.267 250 R C -0.956 175.557 176.300 0.354 0.000 1.026 250 R CA -0.452 55.878 56.100 0.384 0.000 1.087 250 R CB 1.519 32.014 30.300 0.325 0.000 1.132 250 R HN 0.712 nan 8.270 nan 0.000 0.531 251 F N 1.824 121.796 119.950 0.036 0.000 3.065 251 F HA 0.199 4.726 4.527 -0.001 0.000 0.383 251 F C -0.558 174.923 175.800 -0.532 0.000 1.259 251 F CA -0.863 57.059 58.000 -0.131 0.000 1.217 251 F CB -0.260 38.754 39.000 0.024 0.000 2.042 251 F HN 0.199 nan 8.300 nan 0.000 0.641 252 V N 3.115 122.957 119.914 -0.121 0.000 2.423 252 V HA -0.019 4.101 4.120 -0.001 0.000 0.233 252 V C 1.897 178.013 176.094 0.037 0.000 1.067 252 V CA 0.699 62.870 62.300 -0.214 0.000 1.073 252 V CB -0.034 31.772 31.823 -0.029 0.000 0.715 252 V HN 0.415 nan 8.190 nan 0.000 0.485 253 I N 1.760 122.384 120.570 0.090 0.000 3.680 253 I HA 0.105 4.274 4.170 -0.001 0.000 0.306 253 I C 2.147 178.361 176.117 0.162 0.000 1.260 253 I CA 0.804 62.172 61.300 0.114 0.000 1.201 253 I CB -1.916 36.127 38.000 0.072 0.000 1.009 253 I HN 0.342 nan 8.210 nan 0.000 0.467 254 G N 1.645 110.613 108.800 0.280 0.000 2.777 254 G HA2 -0.089 3.870 3.960 -0.001 0.000 0.217 254 G HA3 -0.089 3.870 3.960 -0.001 0.000 0.217 254 G C 1.063 176.166 174.900 0.338 0.000 1.295 254 G CA 0.917 46.216 45.100 0.331 0.000 0.800 254 G HN 0.574 nan 8.290 nan 0.000 0.637 255 G N -0.374 108.730 108.800 0.506 0.000 2.914 255 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.254 255 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.254 255 G C -2.420 172.644 174.900 0.275 0.000 1.449 255 G CA 0.034 45.376 45.100 0.403 0.000 0.925 255 G HN 0.688 nan 8.290 nan 0.000 0.555 256 P HA 0.248 nan 4.420 nan 0.000 0.273 256 P C 0.135 177.499 177.300 0.105 0.000 1.428 256 P CA 0.296 63.482 63.100 0.143 0.000 0.995 256 P CB 1.455 33.228 31.700 0.122 0.000 1.286 257 Q N 2.261 122.072 119.800 0.018 0.000 2.536 257 Q HA 0.101 4.441 4.340 -0.001 0.000 0.212 257 Q C 1.507 177.477 176.000 -0.049 0.000 0.743 257 Q CA 0.866 56.652 55.803 -0.028 0.000 0.929 257 Q CB -0.175 28.535 28.738 -0.048 0.000 1.313 257 Q HN 0.524 nan 8.270 nan 0.000 0.524 258 G N 3.160 111.915 108.800 -0.075 0.000 2.485 258 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.315 258 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.315 258 G C -0.035 174.829 174.900 -0.060 0.000 0.914 258 G CA 1.580 46.625 45.100 -0.092 0.000 0.889 258 G HN 0.603 nan 8.290 nan 0.000 0.512 259 D N -2.769 117.600 120.400 -0.052 0.000 2.394 259 D HA -0.132 4.507 4.640 -0.001 0.000 0.169 259 D C 0.820 177.101 176.300 -0.031 0.000 1.214 259 D CA 2.938 56.914 54.000 -0.041 0.000 1.131 259 D CB -1.475 39.303 40.800 -0.036 0.000 1.157 259 D HN 1.983 nan 8.370 nan 0.000 0.455 260 A N -1.180 121.623 122.820 -0.028 0.000 2.601 260 A HA 0.602 4.921 4.320 -0.001 0.000 0.303 260 A C -0.252 177.328 177.584 -0.007 0.000 1.004 260 A CA -0.133 51.897 52.037 -0.012 0.000 0.742 260 A CB 0.804 19.799 19.000 -0.009 0.000 1.250 260 A HN 0.599 nan 8.150 nan 0.000 0.406 261 G N 0.059 108.868 108.800 0.014 0.000 2.415 261 G HA2 0.714 4.673 3.960 -0.001 0.000 0.327 261 G HA3 0.714 4.673 3.960 -0.001 0.000 0.327 261 G C -0.955 173.966 174.900 0.035 0.000 1.182 261 G CA -0.534 44.582 45.100 0.026 0.000 0.924 261 G HN 1.422 nan 8.290 nan 0.000 0.470 262 V N 0.508 120.447 119.914 0.042 0.000 3.114 262 V HA 0.562 4.681 4.120 -0.001 0.000 0.308 262 V C 0.088 176.202 176.094 0.033 0.000 1.168 262 V CA -0.851 61.467 62.300 0.030 0.000 1.015 262 V CB 2.382 34.216 31.823 0.018 0.000 1.050 262 V HN 0.811 nan 8.190 nan 0.000 0.433 263 T N 1.530 116.096 114.554 0.020 0.000 2.909 263 T HA 0.531 4.880 4.350 -0.001 0.000 0.289 263 T C 1.011 175.709 174.700 -0.003 0.000 1.005 263 T CA 0.718 62.828 62.100 0.017 0.000 1.084 263 T CB 1.147 70.022 68.868 0.011 0.000 0.975 263 T HN 1.696 nan 8.240 nan 0.000 0.509 264 G N 1.919 110.713 108.800 -0.011 0.000 2.148 264 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.254 264 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.254 264 G C 0.796 175.658 174.900 -0.063 0.000 0.981 264 G CA 0.154 45.224 45.100 -0.050 0.000 0.670 264 G HN 0.654 nan 8.290 nan 0.000 0.528 265 R N -0.396 120.086 120.500 -0.031 0.000 2.427 265 R HA 0.222 4.561 4.340 -0.001 0.000 0.262 265 R C 0.668 176.946 176.300 -0.037 0.000 0.943 265 R CA 0.184 56.265 56.100 -0.031 0.000 1.081 265 R CB 0.118 30.421 30.300 0.006 0.000 1.166 265 R HN 0.124 nan 8.270 nan 0.000 0.534 266 K N 0.528 120.899 120.400 -0.048 0.000 3.123 266 K HA 0.190 4.509 4.320 -0.001 0.000 0.209 266 K C 0.623 177.180 176.600 -0.072 0.000 1.132 266 K CA -0.121 56.138 56.287 -0.046 0.000 0.992 266 K CB 0.302 32.790 32.500 -0.019 0.000 0.773 266 K HN -0.077 nan 8.250 nan 0.000 0.458 267 I N 0.948 121.428 120.570 -0.150 0.000 2.335 267 I HA -0.239 3.930 4.170 -0.001 0.000 0.251 267 I C 1.351 177.369 176.117 -0.165 0.000 1.129 267 I CA 1.182 62.328 61.300 -0.258 0.000 1.402 267 I CB -0.230 37.517 38.000 -0.421 0.000 1.069 267 I HN 0.312 nan 8.210 nan 0.000 0.424 268 I N -0.180 120.332 120.570 -0.096 0.000 2.585 268 I HA -0.063 4.106 4.170 -0.001 0.000 0.254 268 I C 2.559 178.739 176.117 0.105 0.000 1.129 268 I CA 0.961 62.280 61.300 0.033 0.000 1.455 268 I CB -1.353 36.659 38.000 0.021 0.000 1.111 268 I HN 0.150 nan 8.210 nan 0.000 0.433 269 V N -1.012 118.952 119.914 0.084 0.000 3.141 269 V HA -0.066 4.053 4.120 -0.001 0.000 0.265 269 V C 1.560 177.818 176.094 0.274 0.000 1.126 269 V CA 1.570 63.969 62.300 0.165 0.000 1.141 269 V CB -0.572 31.334 31.823 0.138 0.000 0.743 269 V HN 0.157 nan 8.190 nan 0.000 0.492 270 D N 0.943 121.443 120.400 0.166 0.000 2.347 270 D HA 0.057 4.697 4.640 -0.001 0.000 0.213 270 D C 1.808 178.167 176.300 0.099 0.000 0.985 270 D CA 1.494 55.601 54.000 0.180 0.000 0.879 270 D CB 0.618 41.426 40.800 0.014 0.000 0.919 270 D HN 0.829 nan 8.370 nan 0.000 0.526 271 T N -2.583 112.043 114.554 0.120 0.000 2.995 271 T HA 0.060 4.409 4.350 -0.001 0.000 0.170 271 T C 0.999 175.684 174.700 -0.024 0.000 0.844 271 T CA -0.202 61.922 62.100 0.041 0.000 1.137 271 T CB -0.139 68.829 68.868 0.167 0.000 2.193 271 T HN -0.105 nan 8.240 nan 0.000 0.384 272 Y N 1.432 122.010 120.300 0.463 0.000 2.612 272 Y HA 0.584 5.133 4.550 -0.001 0.000 0.250 272 Y C 1.683 177.776 175.900 0.321 0.000 1.175 272 Y CA -0.715 57.616 58.100 0.384 0.000 1.205 272 Y CB 0.224 38.862 38.460 0.297 0.000 1.201 272 Y HN 0.835 nan 8.280 nan 0.000 0.532 273 G N 0.558 109.569 108.800 0.353 0.000 2.249 273 G HA2 -0.064 3.895 3.960 -0.001 0.000 0.273 273 G HA3 -0.064 3.895 3.960 -0.001 0.000 0.273 273 G C 1.138 176.260 174.900 0.370 0.000 1.036 273 G CA 0.469 45.754 45.100 0.309 0.000 0.824 273 G HN 1.213 nan 8.290 nan 0.000 0.504 274 G N -2.546 106.439 108.800 0.308 0.000 2.141 274 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.242 274 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.242 274 G C 0.967 175.975 174.900 0.181 0.000 0.982 274 G CA 0.994 46.242 45.100 0.246 0.000 0.662 274 G HN 0.867 nan 8.290 nan 0.000 0.527 275 W N 0.441 121.728 121.300 -0.022 0.000 2.808 275 W HA 0.351 5.010 4.660 -0.001 0.000 0.266 275 W C 1.592 177.673 176.519 -0.729 0.000 1.247 275 W CA 1.402 58.502 57.345 -0.408 0.000 1.440 275 W CB 0.044 29.180 29.460 -0.540 0.000 1.040 275 W HN 0.315 nan 8.180 nan 0.000 0.606 276 G N 0.233 108.833 108.800 -0.332 0.000 2.992 276 G HA2 0.448 4.408 3.960 -0.001 0.000 0.195 276 G HA3 0.448 4.408 3.960 -0.001 0.000 0.195 276 G C -0.806 173.918 174.900 -0.293 0.000 2.032 276 G CA 0.598 45.378 45.100 -0.533 0.000 0.831 276 G HN 0.087 nan 8.290 nan 0.000 0.647 277 A N -1.616 121.014 122.820 -0.317 0.000 2.572 277 A HA 0.722 5.041 4.320 -0.001 0.000 0.295 277 A C -1.707 175.695 177.584 -0.304 0.000 1.072 277 A CA -0.449 51.225 52.037 -0.606 0.000 0.691 277 A CB 1.424 19.485 19.000 -1.565 0.000 1.291 277 A HN 0.793 nan 8.150 nan 0.000 0.404 278 H N -0.018 118.947 119.070 -0.175 0.000 2.934 278 H HA 0.474 5.029 4.556 -0.001 0.000 0.340 278 H C 0.944 176.389 175.328 0.195 0.000 1.008 278 H CA 0.084 56.214 56.048 0.137 0.000 1.317 278 H CB 1.847 31.667 29.762 0.096 0.000 1.670 278 H HN 0.816 nan 8.280 nan 0.000 0.516 279 G N 1.944 111.083 108.800 0.565 0.000 2.813 279 G HA2 0.289 4.248 3.960 -0.001 0.000 0.209 279 G HA3 0.289 4.248 3.960 -0.001 0.000 0.209 279 G C 1.126 176.200 174.900 0.291 0.000 1.150 279 G CA 0.486 45.833 45.100 0.412 0.000 0.785 279 G HN 1.038 nan 8.290 nan 0.000 0.535 280 G N -1.356 107.693 108.800 0.416 0.000 2.253 280 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.209 280 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.209 280 G C 0.735 175.669 174.900 0.056 0.000 0.997 280 G CA 0.120 45.289 45.100 0.114 0.000 0.640 280 G HN 1.038 nan 8.290 nan 0.000 0.496 281 G N 0.861 109.733 108.800 0.119 0.000 2.378 281 G HA2 0.687 4.646 3.960 -0.001 0.000 0.255 281 G HA3 0.687 4.646 3.960 -0.001 0.000 0.255 281 G C 0.437 175.259 174.900 -0.130 0.000 1.270 281 G CA 1.060 46.162 45.100 0.004 0.000 0.876 281 G HN 1.436 nan 8.290 nan 0.000 0.521 282 A N 1.858 124.574 122.820 -0.174 0.000 2.286 282 A HA 0.751 5.071 4.320 -0.001 0.000 0.286 282 A C 0.324 177.788 177.584 -0.201 0.000 1.097 282 A CA -0.486 51.378 52.037 -0.288 0.000 0.821 282 A CB 0.668 19.573 19.000 -0.158 0.000 1.076 282 A HN 0.551 nan 8.150 nan 0.000 0.490 283 F N 0.373 120.243 119.950 -0.133 0.000 2.399 283 F HA 0.139 4.665 4.527 -0.001 0.000 0.282 283 F C 1.619 177.360 175.800 -0.097 0.000 1.027 283 F CA 0.072 57.971 58.000 -0.169 0.000 1.333 283 F CB -1.056 37.792 39.000 -0.253 0.000 1.132 283 F HN 0.350 nan 8.300 nan 0.000 0.590 284 S N 0.180 115.995 115.700 0.191 0.000 2.546 284 S HA 0.354 4.823 4.470 -0.001 0.000 0.290 284 S C 1.266 175.879 174.600 0.022 0.000 1.290 284 S CA 0.785 59.053 58.200 0.114 0.000 1.069 284 S CB 0.051 63.329 63.200 0.131 0.000 0.846 284 S HN 0.773 nan 8.310 nan 0.000 0.495 285 G N 2.783 111.572 108.800 -0.019 0.000 2.195 285 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.246 285 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.246 285 G C -0.211 174.629 174.900 -0.100 0.000 0.984 285 G CA -0.135 44.936 45.100 -0.048 0.000 0.633 285 G HN 0.601 nan 8.290 nan 0.000 0.525 286 K N 1.562 121.882 120.400 -0.134 0.000 2.206 286 K HA 0.504 4.823 4.320 -0.001 0.000 0.264 286 K C -0.166 176.264 176.600 -0.283 0.000 0.967 286 K CA -0.380 55.800 56.287 -0.177 0.000 0.844 286 K CB 1.535 33.951 32.500 -0.141 0.000 1.099 286 K HN 0.389 nan 8.250 nan 0.000 0.441 287 D N 0.613 120.833 120.400 -0.300 0.000 2.414 287 D HA -0.090 4.549 4.640 -0.001 0.000 0.251 287 D C 0.899 176.962 176.300 -0.395 0.000 1.252 287 D CA -0.244 53.527 54.000 -0.382 0.000 0.999 287 D CB 0.110 40.655 40.800 -0.425 0.000 1.093 287 D HN 0.614 nan 8.370 nan 0.000 0.515 288 Y N -2.897 117.313 120.300 -0.150 0.000 2.680 288 Y HA 0.068 4.618 4.550 -0.001 0.000 0.303 288 Y C 1.490 177.339 175.900 -0.085 0.000 1.166 288 Y CA 0.694 58.745 58.100 -0.083 0.000 1.344 288 Y CB -1.258 37.241 38.460 0.066 0.000 1.002 288 Y HN 0.263 nan 8.280 nan 0.000 0.537 289 T N -2.665 111.616 114.554 -0.454 0.000 3.081 289 T HA 0.104 4.453 4.350 -0.001 0.000 0.255 289 T C 0.400 174.988 174.700 -0.186 0.000 1.113 289 T CA -0.076 61.874 62.100 -0.250 0.000 1.082 289 T CB -0.020 68.678 68.868 -0.284 0.000 0.939 289 T HN 0.034 nan 8.240 nan 0.000 0.506 290 K N 2.547 122.823 120.400 -0.207 0.000 2.285 290 K HA 0.328 4.647 4.320 -0.001 0.000 0.286 290 K C 1.272 177.760 176.600 -0.188 0.000 1.072 290 K CA -0.327 55.853 56.287 -0.178 0.000 0.913 290 K CB 1.193 33.593 32.500 -0.168 0.000 1.067 290 K HN 0.039 nan 8.250 nan 0.000 0.479 291 V N -0.221 119.571 119.914 -0.203 0.000 2.568 291 V HA -0.255 3.864 4.120 -0.001 0.000 0.253 291 V C 1.182 177.165 176.094 -0.185 0.000 1.072 291 V CA 1.549 63.691 62.300 -0.262 0.000 1.084 291 V CB -0.347 31.230 31.823 -0.410 0.000 0.676 291 V HN 0.623 nan 8.190 nan 0.000 0.469 292 D N 0.291 120.618 120.400 -0.123 0.000 2.149 292 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 292 D C 2.249 178.536 176.300 -0.022 0.000 0.990 292 D CA 1.790 55.769 54.000 -0.035 0.000 0.839 292 D CB -0.038 40.755 40.800 -0.012 0.000 0.948 292 D HN 0.546 nan 8.370 nan 0.000 0.460 293 R N -0.055 120.317 120.500 -0.213 0.000 2.039 293 R HA 0.034 4.373 4.340 -0.001 0.000 0.218 293 R C 2.431 178.202 176.300 -0.882 0.000 1.220 293 R CA 0.783 56.516 56.100 -0.612 0.000 0.993 293 R CB -0.099 29.863 30.300 -0.565 0.000 0.881 293 R HN -0.079 nan 8.270 nan 0.000 0.450 294 S N 0.939 116.326 115.700 -0.521 0.000 2.389 294 S HA -0.281 4.188 4.470 -0.001 0.000 0.229 294 S C 2.010 176.497 174.600 -0.188 0.000 1.048 294 S CA 1.800 59.815 58.200 -0.308 0.000 1.117 294 S CB -0.542 62.587 63.200 -0.118 0.000 1.020 294 S HN 0.582 nan 8.310 nan 0.000 0.430 295 A N 1.130 123.866 122.820 -0.140 0.000 2.019 295 A HA 0.161 4.480 4.320 -0.001 0.000 0.219 295 A C 2.306 179.923 177.584 0.056 0.000 1.164 295 A CA 1.691 53.732 52.037 0.008 0.000 0.644 295 A CB -0.936 18.052 19.000 -0.020 0.000 0.805 295 A HN 0.546 nan 8.150 nan 0.000 0.449 296 A N -1.125 121.684 122.820 -0.018 0.000 1.898 296 A HA -0.028 4.291 4.320 -0.001 0.000 0.216 296 A C 2.080 179.761 177.584 0.162 0.000 1.181 296 A CA 1.438 53.543 52.037 0.112 0.000 0.620 296 A CB -0.690 18.440 19.000 0.217 0.000 0.819 296 A HN 0.522 nan 8.150 nan 0.000 0.442 297 Y N -0.158 120.047 120.300 -0.159 0.000 2.163 297 Y HA -0.062 4.487 4.550 -0.001 0.000 0.288 297 Y C 3.017 178.915 175.900 -0.003 0.000 1.136 297 Y CA 0.225 58.133 58.100 -0.321 0.000 1.147 297 Y CB -1.382 36.599 38.460 -0.798 0.000 0.987 297 Y HN 0.340 nan 8.280 nan 0.000 0.509 298 A N 0.261 123.221 122.820 0.234 0.000 1.883 298 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 298 A C 2.544 180.272 177.584 0.241 0.000 1.186 298 A CA 2.287 54.521 52.037 0.329 0.000 0.624 298 A CB -1.178 17.987 19.000 0.275 0.000 0.822 298 A HN 0.376 nan 8.150 nan 0.000 0.444 299 A N -0.350 122.552 122.820 0.137 0.000 1.969 299 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 299 A C 2.148 179.761 177.584 0.049 0.000 1.169 299 A CA 2.081 54.153 52.037 0.057 0.000 0.635 299 A CB -0.401 18.647 19.000 0.080 0.000 0.810 299 A HN 0.524 nan 8.150 nan 0.000 0.445 300 R N -1.215 119.321 120.500 0.060 0.000 2.066 300 R HA -0.161 4.178 4.340 -0.001 0.000 0.232 300 R C 1.766 178.183 176.300 0.196 0.000 1.131 300 R CA 1.837 57.943 56.100 0.010 0.000 0.955 300 R CB -1.025 29.100 30.300 -0.292 0.000 0.851 300 R HN 0.589 nan 8.270 nan 0.000 0.432 301 W N 0.941 122.287 121.300 0.076 0.000 2.315 301 W HA -0.244 4.415 4.660 -0.001 0.000 0.323 301 W C 2.133 178.631 176.519 -0.036 0.000 1.233 301 W CA 2.645 60.053 57.345 0.105 0.000 1.267 301 W CB -1.080 28.477 29.460 0.162 0.000 1.160 301 W HN 0.086 nan 8.180 nan 0.000 0.474 302 V N 1.028 120.781 119.914 -0.268 0.000 2.427 302 V HA -0.115 4.004 4.120 -0.001 0.000 0.248 302 V C 2.095 178.055 176.094 -0.223 0.000 1.051 302 V CA 2.763 64.691 62.300 -0.619 0.000 1.048 302 V CB -1.373 29.813 31.823 -1.061 0.000 0.666 302 V HN 0.207 nan 8.190 nan 0.000 0.456 303 A N 0.349 123.099 122.820 -0.118 0.000 1.865 303 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 303 A C 2.424 179.980 177.584 -0.047 0.000 1.191 303 A CA 2.401 54.388 52.037 -0.084 0.000 0.623 303 A CB -0.822 18.134 19.000 -0.074 0.000 0.826 303 A HN 0.645 nan 8.150 nan 0.000 0.444 304 K N -0.277 120.139 120.400 0.027 0.000 2.063 304 K HA -0.129 4.190 4.320 -0.001 0.000 0.208 304 K C 2.294 178.932 176.600 0.064 0.000 1.048 304 K CA 1.590 57.919 56.287 0.071 0.000 0.928 304 K CB -0.185 32.420 32.500 0.174 0.000 0.713 304 K HN 0.462 nan 8.250 nan 0.000 0.442 305 S N 1.080 116.817 115.700 0.062 0.000 2.359 305 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 305 S C 1.776 176.404 174.600 0.047 0.000 1.035 305 S CA 1.018 59.260 58.200 0.071 0.000 1.018 305 S CB -0.224 63.046 63.200 0.117 0.000 0.876 305 S HN 0.140 nan 8.310 nan 0.000 0.448 306 L N 1.531 122.758 121.223 0.006 0.000 1.989 306 L HA -0.078 4.261 4.340 -0.001 0.000 0.211 306 L C 2.699 179.551 176.870 -0.031 0.000 1.071 306 L CA 1.674 56.492 54.840 -0.035 0.000 0.749 306 L CB -1.378 40.637 42.059 -0.073 0.000 0.890 306 L HN 0.388 nan 8.230 nan 0.000 0.431 307 V N -2.228 117.668 119.914 -0.031 0.000 2.427 307 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 307 V C 2.613 178.714 176.094 0.012 0.000 1.051 307 V CA 1.556 63.842 62.300 -0.023 0.000 1.048 307 V CB -0.495 31.299 31.823 -0.049 0.000 0.666 307 V HN 0.277 nan 8.190 nan 0.000 0.456 308 K N 1.605 122.024 120.400 0.030 0.000 2.097 308 K HA 0.142 4.461 4.320 -0.001 0.000 0.206 308 K C 1.984 178.627 176.600 0.072 0.000 1.049 308 K CA 1.672 57.990 56.287 0.052 0.000 0.933 308 K CB -1.031 31.509 32.500 0.066 0.000 0.717 308 K HN 0.674 nan 8.250 nan 0.000 0.442 309 A N -0.628 122.247 122.820 0.092 0.000 2.265 309 A HA 0.291 4.610 4.320 -0.001 0.000 0.213 309 A C 1.333 179.040 177.584 0.204 0.000 1.255 309 A CA 0.819 52.964 52.037 0.181 0.000 0.862 309 A CB -0.941 18.209 19.000 0.249 0.000 0.852 309 A HN 0.405 nan 8.150 nan 0.000 0.484 310 G N -0.796 108.067 108.800 0.106 0.000 2.196 310 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.268 310 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.268 310 G C 0.818 175.746 174.900 0.047 0.000 0.975 310 G CA 0.706 45.859 45.100 0.089 0.000 0.648 310 G HN 0.562 nan 8.290 nan 0.000 0.538 311 L N 0.094 121.304 121.223 -0.022 0.000 2.633 311 L HA 0.242 4.582 4.340 -0.001 0.000 0.235 311 L C 1.516 178.339 176.870 -0.078 0.000 1.163 311 L CA 0.820 55.588 54.840 -0.121 0.000 0.859 311 L CB -0.575 41.311 42.059 -0.287 0.000 0.973 311 L HN 0.905 nan 8.230 nan 0.000 0.451 312 C N -4.858 114.420 119.300 -0.038 0.000 3.068 312 C HA 0.241 4.700 4.460 -0.001 0.000 0.344 312 C C 0.778 175.762 174.990 -0.011 0.000 1.223 312 C CA -1.221 57.785 59.018 -0.021 0.000 1.153 312 C CB 1.440 29.160 27.740 -0.034 0.000 1.396 312 C HN 0.216 nan 8.230 nan 0.000 0.485 313 R N 0.164 120.667 120.500 0.005 0.000 2.290 313 R HA 0.300 4.639 4.340 -0.001 0.000 0.197 313 R C 0.598 176.878 176.300 -0.032 0.000 0.913 313 R CA 0.246 56.345 56.100 -0.001 0.000 1.040 313 R CB 0.399 30.712 30.300 0.022 0.000 0.992 313 R HN 0.728 nan 8.270 nan 0.000 0.500 314 R N 0.753 121.243 120.500 -0.017 0.000 2.572 314 R HA 0.233 4.572 4.340 -0.001 0.000 0.273 314 R C -1.880 174.449 176.300 0.048 0.000 1.168 314 R CA -0.354 55.711 56.100 -0.058 0.000 1.021 314 R CB 1.571 31.877 30.300 0.009 0.000 1.249 314 R HN -0.091 nan 8.270 nan 0.000 0.423 315 V N 3.005 122.853 119.914 -0.110 0.000 2.876 315 V HA 0.596 4.715 4.120 -0.001 0.000 0.312 315 V C -0.856 175.264 176.094 0.044 0.000 1.085 315 V CA -1.083 61.211 62.300 -0.010 0.000 0.945 315 V CB 2.215 33.991 31.823 -0.078 0.000 1.017 315 V HN 0.638 nan 8.190 nan 0.000 0.428 316 L N 4.205 125.536 121.223 0.181 0.000 2.417 316 L HA 0.577 4.916 4.340 -0.001 0.000 0.259 316 L C -0.649 176.354 176.870 0.222 0.000 1.023 316 L CA -0.379 54.644 54.840 0.304 0.000 0.901 316 L CB 1.396 43.703 42.059 0.413 0.000 1.227 316 L HN 0.756 nan 8.230 nan 0.000 0.454 317 V N 5.692 125.682 119.914 0.126 0.000 2.465 317 V HA 0.416 4.535 4.120 -0.001 0.000 0.279 317 V C -0.413 175.761 176.094 0.132 0.000 1.045 317 V CA -0.194 62.130 62.300 0.040 0.000 0.938 317 V CB 1.769 33.554 31.823 -0.064 0.000 0.986 317 V HN 0.934 nan 8.190 nan 0.000 0.467 318 Q N 4.768 124.612 119.800 0.073 0.000 2.357 318 Q HA 0.572 4.911 4.340 -0.001 0.000 0.266 318 Q C -1.564 174.375 176.000 -0.102 0.000 1.021 318 Q CA -0.501 55.330 55.803 0.046 0.000 0.784 318 Q CB 1.984 30.847 28.738 0.209 0.000 1.243 318 Q HN 0.851 nan 8.270 nan 0.000 0.465 319 V N 3.544 123.371 119.914 -0.146 0.000 2.384 319 V HA 0.588 4.707 4.120 -0.001 0.000 0.287 319 V C -1.002 174.947 176.094 -0.241 0.000 1.020 319 V CA -0.085 62.093 62.300 -0.202 0.000 0.850 319 V CB 1.827 33.547 31.823 -0.170 0.000 0.987 319 V HN 0.784 nan 8.190 nan 0.000 0.436 320 S N 6.049 121.571 115.700 -0.297 0.000 2.525 320 S HA 0.780 5.249 4.470 -0.001 0.000 0.290 320 S C -1.302 173.098 174.600 -0.333 0.000 1.152 320 S CA -0.211 57.860 58.200 -0.214 0.000 1.072 320 S CB 1.301 64.418 63.200 -0.138 0.000 1.027 320 S HN 0.733 nan 8.310 nan 0.000 0.500 321 Y N 0.254 120.522 120.300 -0.053 0.000 2.536 321 Y HA 0.660 5.209 4.550 -0.001 0.000 0.347 321 Y C 0.031 175.914 175.900 -0.029 0.000 1.000 321 Y CA -0.986 57.094 58.100 -0.034 0.000 1.051 321 Y CB 1.719 40.161 38.460 -0.031 0.000 1.259 321 Y HN 0.714 nan 8.280 nan 0.000 0.468 322 A N 2.569 125.480 122.820 0.152 0.000 2.318 322 A HA 0.550 4.869 4.320 -0.001 0.000 0.317 322 A C -0.823 176.804 177.584 0.071 0.000 1.159 322 A CA -0.818 51.265 52.037 0.078 0.000 0.799 322 A CB 0.544 19.569 19.000 0.042 0.000 1.194 322 A HN 0.859 nan 8.150 nan 0.000 0.479 323 I N 2.900 123.495 120.570 0.042 0.000 2.919 323 I HA 0.236 4.405 4.170 -0.001 0.000 0.299 323 I C 1.326 177.457 176.117 0.023 0.000 1.221 323 I CA 2.419 63.733 61.300 0.023 0.000 1.424 323 I CB 0.330 38.335 38.000 0.009 0.000 1.358 323 I HN 1.308 nan 8.210 nan 0.000 0.551 324 G N 4.651 113.463 108.800 0.020 0.000 2.399 324 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.216 324 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.216 324 G C 0.168 175.088 174.900 0.033 0.000 1.096 324 G CA -0.054 45.059 45.100 0.020 0.000 0.650 324 G HN 0.672 nan 8.290 nan 0.000 0.512 325 V N 2.022 121.965 119.914 0.048 0.000 2.614 325 V HA 0.587 4.706 4.120 -0.001 0.000 0.291 325 V C 1.653 177.804 176.094 0.095 0.000 1.049 325 V CA 0.776 63.112 62.300 0.061 0.000 1.038 325 V CB 1.115 32.973 31.823 0.058 0.000 0.980 325 V HN 0.973 nan 8.190 nan 0.000 0.481 326 A N 3.286 126.158 122.820 0.086 0.000 1.861 326 A HA 0.056 4.375 4.320 -0.001 0.000 0.212 326 A C 1.206 178.885 177.584 0.159 0.000 1.199 326 A CA 0.505 52.609 52.037 0.111 0.000 0.613 326 A CB -0.240 18.808 19.000 0.079 0.000 0.846 326 A HN 0.822 nan 8.150 nan 0.000 0.446 327 E N 1.226 121.487 120.200 0.101 0.000 2.360 327 E HA 0.276 4.626 4.350 -0.001 0.000 0.269 327 E C -2.459 174.153 176.600 0.020 0.000 1.022 327 E CA -2.356 54.086 56.400 0.070 0.000 0.887 327 E CB 0.419 30.140 29.700 0.034 0.000 0.990 327 E HN 0.194 nan 8.360 nan 0.000 0.426 328 P HA -0.104 nan 4.420 nan 0.000 0.261 328 P C -0.473 176.690 177.300 -0.228 0.000 1.173 328 P CA 0.204 63.069 63.100 -0.393 0.000 0.760 328 P CB 0.379 31.794 31.700 -0.475 0.000 0.783 329 L N 2.999 124.089 121.223 -0.220 0.000 2.536 329 L HA 0.313 4.652 4.340 -0.001 0.000 0.242 329 L C -0.037 176.751 176.870 -0.137 0.000 1.280 329 L CA 0.332 55.101 54.840 -0.118 0.000 1.221 329 L CB -1.009 41.014 42.059 -0.060 0.000 1.449 329 L HN 0.577 nan 8.230 nan 0.000 0.405 330 S N 3.176 118.788 115.700 -0.146 0.000 2.918 330 S HA -0.121 4.349 4.470 -0.001 0.000 0.837 330 S C -0.567 173.933 174.600 -0.166 0.000 0.719 330 S CA 0.141 58.262 58.200 -0.132 0.000 1.551 330 S CB -1.320 61.825 63.200 -0.091 0.000 1.093 330 S HN 0.979 nan 8.310 nan 0.000 0.622 331 I N 3.354 123.826 120.570 -0.164 0.000 2.392 331 I HA 0.847 5.016 4.170 -0.001 0.000 0.295 331 I C -0.137 175.870 176.117 -0.183 0.000 0.985 331 I CA -0.303 60.892 61.300 -0.175 0.000 1.221 331 I CB 2.012 39.908 38.000 -0.172 0.000 1.366 331 I HN 0.547 nan 8.210 nan 0.000 0.467 332 S N 7.491 123.060 115.700 -0.219 0.000 2.500 332 S HA 0.645 5.115 4.470 -0.001 0.000 0.301 332 S C -0.611 173.661 174.600 -0.546 0.000 1.092 332 S CA -0.598 57.361 58.200 -0.401 0.000 1.030 332 S CB 1.534 64.500 63.200 -0.389 0.000 1.031 332 S HN 0.444 nan 8.310 nan 0.000 0.483 333 I N 3.383 123.546 120.570 -0.678 0.000 2.355 333 I HA 0.421 4.590 4.170 -0.001 0.000 0.288 333 I C -1.245 174.446 176.117 -0.709 0.000 0.999 333 I CA -0.731 60.257 61.300 -0.520 0.000 1.163 333 I CB 0.564 38.383 38.000 -0.302 0.000 1.316 333 I HN 0.479 nan 8.210 nan 0.000 0.454 334 F N 4.184 124.051 119.950 -0.140 0.000 2.382 334 F HA 0.425 4.952 4.527 -0.001 0.000 0.361 334 F C 0.896 176.475 175.800 -0.368 0.000 1.109 334 F CA -0.517 57.324 58.000 -0.265 0.000 1.031 334 F CB 1.455 40.258 39.000 -0.328 0.000 1.234 334 F HN 0.288 nan 8.300 nan 0.000 0.445 335 T N 1.536 116.008 114.554 -0.136 0.000 2.881 335 T HA 0.243 4.592 4.350 -0.001 0.000 0.278 335 T C -0.482 174.140 174.700 -0.130 0.000 0.982 335 T CA -0.216 61.844 62.100 -0.067 0.000 0.989 335 T CB 0.704 69.559 68.868 -0.022 0.000 1.058 335 T HN 0.316 nan 8.240 nan 0.000 0.529 336 Y N 0.624 120.963 120.300 0.065 0.000 2.724 336 Y HA 0.446 4.995 4.550 -0.002 0.000 0.370 336 Y C 1.396 177.327 175.900 0.052 0.000 0.978 336 Y CA -0.596 57.546 58.100 0.069 0.000 1.443 336 Y CB 0.010 38.513 38.460 0.072 0.000 1.386 336 Y HN 1.013 nan 8.280 nan 0.000 0.557 337 G N 0.434 109.307 108.800 0.121 0.000 2.198 337 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.260 337 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.260 337 G C 0.915 175.865 174.900 0.083 0.000 1.025 337 G CA 0.966 46.116 45.100 0.083 0.000 0.769 337 G HN 0.603 nan 8.290 nan 0.000 0.507 338 T N -2.484 112.124 114.554 0.091 0.000 3.054 338 T HA 0.550 4.899 4.350 -0.001 0.000 0.255 338 T C 1.098 175.820 174.700 0.037 0.000 1.035 338 T CA 1.011 63.155 62.100 0.073 0.000 0.941 338 T CB 0.279 69.203 68.868 0.093 0.000 1.026 338 T HN 1.435 nan 8.240 nan 0.000 0.533 339 S N -0.036 115.675 115.700 0.018 0.000 2.549 339 S HA 0.555 5.024 4.470 -0.001 0.000 0.297 339 S C 0.530 175.126 174.600 -0.005 0.000 1.115 339 S CA -0.973 57.222 58.200 -0.008 0.000 1.059 339 S CB 2.326 65.504 63.200 -0.038 0.000 1.046 339 S HN 0.218 nan 8.310 nan 0.000 0.506 340 K N 0.703 121.098 120.400 -0.008 0.000 2.323 340 K HA 0.180 4.499 4.320 -0.001 0.000 0.197 340 K C 1.849 178.441 176.600 -0.013 0.000 1.043 340 K CA 0.194 56.481 56.287 -0.000 0.000 0.997 340 K CB -0.013 32.495 32.500 0.013 0.000 0.807 340 K HN 0.547 nan 8.250 nan 0.000 0.497 341 K N 0.239 120.617 120.400 -0.036 0.000 2.097 341 K HA -0.053 4.266 4.320 -0.001 0.000 0.205 341 K C -0.148 176.422 176.600 -0.049 0.000 1.050 341 K CA 0.889 57.145 56.287 -0.052 0.000 0.938 341 K CB 0.153 32.592 32.500 -0.103 0.000 0.718 341 K HN 0.043 nan 8.250 nan 0.000 0.442 342 T N 1.338 115.861 114.554 -0.051 0.000 0.643 342 T HA -0.122 4.227 4.350 -0.001 0.000 0.764 342 T C -1.198 173.462 174.700 -0.067 0.000 0.990 342 T CA -0.221 61.851 62.100 -0.046 0.000 4.027 342 T CB -0.484 68.364 68.868 -0.032 0.000 2.276 342 T HN 0.324 nan 8.240 nan 0.000 0.395 343 E N 3.089 123.243 120.200 -0.077 0.000 2.694 343 E HA 0.290 4.639 4.350 -0.001 0.000 0.250 343 E C 0.929 177.474 176.600 -0.092 0.000 0.963 343 E CA 0.809 57.143 56.400 -0.110 0.000 0.949 343 E CB 0.170 29.790 29.700 -0.133 0.000 0.911 343 E HN 0.611 nan 8.360 nan 0.000 0.500 344 R N 2.163 122.602 120.500 -0.101 0.000 3.415 344 R HA -0.130 4.209 4.340 -0.001 0.000 0.308 344 R C -0.323 175.939 176.300 -0.063 0.000 1.126 344 R CA 1.131 57.183 56.100 -0.080 0.000 0.797 344 R CB -1.888 28.372 30.300 -0.067 0.000 1.462 344 R HN 0.821 nan 8.270 nan 0.000 0.454 345 E N -1.634 118.522 120.200 -0.073 0.000 3.151 345 E HA 0.192 4.542 4.350 -0.001 0.000 0.246 345 E C 1.036 177.579 176.600 -0.094 0.000 1.150 345 E CA 0.223 56.582 56.400 -0.068 0.000 1.806 345 E CB -0.005 29.659 29.700 -0.060 0.000 2.295 345 E HN 0.171 nan 8.360 nan 0.000 1.000 346 L N 1.640 122.795 121.223 -0.114 0.000 2.201 346 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 346 L C 2.516 179.315 176.870 -0.118 0.000 1.105 346 L CA 0.538 55.294 54.840 -0.140 0.000 0.775 346 L CB -0.084 41.887 42.059 -0.146 0.000 0.913 346 L HN 0.165 nan 8.230 nan 0.000 0.440 347 L N -0.042 121.114 121.223 -0.111 0.000 2.093 347 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 347 L C 2.327 179.156 176.870 -0.068 0.000 1.085 347 L CA 1.676 56.455 54.840 -0.101 0.000 0.755 347 L CB -0.358 41.636 42.059 -0.109 0.000 0.904 347 L HN 0.098 nan 8.230 nan 0.000 0.435 348 E N -0.835 119.328 120.200 -0.062 0.000 2.107 348 E HA -0.116 4.233 4.350 -0.001 0.000 0.191 348 E C 2.119 178.696 176.600 -0.038 0.000 0.982 348 E CA 1.265 57.639 56.400 -0.043 0.000 0.809 348 E CB -0.234 29.444 29.700 -0.036 0.000 0.756 348 E HN 0.354 nan 8.360 nan 0.000 0.459 349 V N -0.259 119.619 119.914 -0.060 0.000 2.407 349 V HA -0.228 3.891 4.120 -0.001 0.000 0.248 349 V C 2.292 178.374 176.094 -0.020 0.000 1.055 349 V CA 1.528 63.787 62.300 -0.068 0.000 1.049 349 V CB -0.460 31.266 31.823 -0.162 0.000 0.662 349 V HN 0.145 nan 8.190 nan 0.000 0.455 350 V N 0.578 120.502 119.914 0.017 0.000 2.379 350 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 350 V C 1.973 178.145 176.094 0.131 0.000 1.044 350 V CA 2.206 64.594 62.300 0.148 0.000 1.036 350 V CB -0.925 30.927 31.823 0.049 0.000 0.664 350 V HN 0.598 nan 8.190 nan 0.000 0.453 351 N N -0.260 118.462 118.700 0.037 0.000 2.512 351 N HA -0.064 4.675 4.740 -0.001 0.000 0.183 351 N C 1.551 177.068 175.510 0.012 0.000 1.073 351 N CA 0.570 53.635 53.050 0.025 0.000 0.911 351 N CB 0.019 38.504 38.487 -0.005 0.000 0.964 351 N HN 0.461 nan 8.380 nan 0.000 0.447 352 K N -0.281 120.114 120.400 -0.009 0.000 2.361 352 K HA 0.169 4.489 4.320 -0.001 0.000 0.194 352 K C 0.281 176.831 176.600 -0.084 0.000 1.032 352 K CA 0.379 56.647 56.287 -0.032 0.000 1.048 352 K CB 0.479 32.963 32.500 -0.026 0.000 0.842 352 K HN 0.199 nan 8.250 nan 0.000 0.526 353 N N -0.245 118.363 118.700 -0.153 0.000 2.210 353 N HA 0.118 4.857 4.740 -0.001 0.000 0.203 353 N C -0.534 174.591 175.510 -0.643 0.000 1.175 353 N CA 0.237 53.037 53.050 -0.417 0.000 0.894 353 N CB 0.598 38.717 38.487 -0.613 0.000 1.041 353 N HN -0.062 nan 8.380 nan 0.000 0.506 354 F N 0.278 120.178 119.950 -0.085 0.000 2.565 354 F HA 0.342 4.869 4.527 -0.001 0.000 0.313 354 F C -0.344 175.460 175.800 0.006 0.000 1.091 354 F CA -1.311 56.648 58.000 -0.068 0.000 0.915 354 F CB 1.979 40.907 39.000 -0.120 0.000 1.208 354 F HN -0.295 nan 8.300 nan 0.000 0.453 355 D N 3.127 123.690 120.400 0.273 0.000 2.434 355 D HA 0.296 4.935 4.640 -0.001 0.000 0.275 355 D C 0.097 176.537 176.300 0.234 0.000 1.172 355 D CA -0.096 54.022 54.000 0.197 0.000 0.916 355 D CB 0.440 41.334 40.800 0.155 0.000 1.041 355 D HN 0.515 nan 8.370 nan 0.000 0.501 356 L N 2.035 123.382 121.223 0.208 0.000 2.762 356 L HA 0.161 4.501 4.340 -0.001 0.000 0.250 356 L C 1.172 178.207 176.870 0.275 0.000 1.160 356 L CA 0.179 55.157 54.840 0.230 0.000 0.951 356 L CB -0.463 41.686 42.059 0.149 0.000 1.148 356 L HN 0.025 nan 8.230 nan 0.000 0.424 357 R N 0.554 121.187 120.500 0.222 0.000 2.491 357 R HA 0.067 4.407 4.340 -0.001 0.000 0.283 357 R C -1.270 175.142 176.300 0.186 0.000 1.072 357 R CA -1.502 54.729 56.100 0.219 0.000 1.048 357 R CB 0.361 30.749 30.300 0.148 0.000 0.983 357 R HN -0.136 nan 8.270 nan 0.000 0.450 358 P HA -0.253 nan 4.420 nan 0.000 0.217 358 P C 1.172 178.518 177.300 0.076 0.000 1.162 358 P CA 1.823 64.945 63.100 0.037 0.000 0.901 358 P CB 0.107 31.777 31.700 -0.050 0.000 0.793 359 G N -1.015 107.834 108.800 0.082 0.000 2.408 359 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 359 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 359 G C 1.533 176.489 174.900 0.094 0.000 1.150 359 G CA 0.783 45.935 45.100 0.087 0.000 0.776 359 G HN 0.185 nan 8.290 nan 0.000 0.542 360 V N 0.996 120.977 119.914 0.112 0.000 2.453 360 V HA -0.077 4.042 4.120 -0.001 0.000 0.247 360 V C 2.710 178.896 176.094 0.153 0.000 1.048 360 V CA 1.084 63.462 62.300 0.130 0.000 1.049 360 V CB -0.364 31.549 31.823 0.150 0.000 0.672 360 V HN 0.367 nan 8.190 nan 0.000 0.457 361 I N 0.629 121.298 120.570 0.165 0.000 2.127 361 I HA -0.230 3.939 4.170 -0.001 0.000 0.241 361 I C 2.630 178.811 176.117 0.107 0.000 1.075 361 I CA 2.020 63.422 61.300 0.171 0.000 1.334 361 I CB -0.465 37.636 38.000 0.167 0.000 1.040 361 I HN 0.350 nan 8.210 nan 0.000 0.405 362 V N 0.621 120.589 119.914 0.091 0.000 2.490 362 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 362 V C 2.586 178.682 176.094 0.002 0.000 1.061 362 V CA 1.882 64.211 62.300 0.049 0.000 1.064 362 V CB -0.669 31.183 31.823 0.048 0.000 0.670 362 V HN 0.407 nan 8.190 nan 0.000 0.461 363 R N -0.223 120.294 120.500 0.028 0.000 2.066 363 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 363 R C 2.044 178.360 176.300 0.027 0.000 1.131 363 R CA 2.164 58.276 56.100 0.019 0.000 0.955 363 R CB -0.526 29.799 30.300 0.042 0.000 0.851 363 R HN 0.590 nan 8.270 nan 0.000 0.432 364 D N 0.540 120.977 120.400 0.061 0.000 2.183 364 D HA -0.082 4.558 4.640 -0.001 0.000 0.203 364 D C 1.606 177.870 176.300 -0.061 0.000 0.969 364 D CA 0.917 54.954 54.000 0.061 0.000 0.842 364 D CB 0.060 40.976 40.800 0.193 0.000 0.957 364 D HN 0.281 nan 8.370 nan 0.000 0.484 365 L N 0.041 121.210 121.223 -0.089 0.000 2.592 365 L HA 0.093 4.432 4.340 -0.001 0.000 0.227 365 L C 0.014 176.870 176.870 -0.023 0.000 1.127 365 L CA -0.155 54.613 54.840 -0.121 0.000 0.884 365 L CB -0.003 42.019 42.059 -0.062 0.000 1.065 365 L HN -0.129 nan 8.230 nan 0.000 0.457 366 D N 0.911 121.293 120.400 -0.030 0.000 2.697 366 D HA -0.198 4.441 4.640 -0.001 0.000 0.238 366 D C 0.701 176.983 176.300 -0.030 0.000 1.152 366 D CA 0.540 54.514 54.000 -0.043 0.000 0.666 366 D CB -0.895 39.873 40.800 -0.053 0.000 1.037 366 D HN 0.248 nan 8.370 nan 0.000 0.423 367 L N -0.315 120.893 121.223 -0.024 0.000 2.627 367 L HA 0.025 4.364 4.340 -0.001 0.000 0.233 367 L C 2.045 178.851 176.870 -0.107 0.000 1.144 367 L CA 0.401 55.267 54.840 0.044 0.000 0.892 367 L CB -0.047 42.112 42.059 0.167 0.000 1.039 367 L HN 0.035 nan 8.230 nan 0.000 0.442 368 K N -0.028 120.215 120.400 -0.263 0.000 2.374 368 K HA 0.058 4.378 4.320 -0.001 0.000 0.196 368 K C 0.476 177.058 176.600 -0.031 0.000 1.023 368 K CA -0.091 56.022 56.287 -0.291 0.000 1.103 368 K CB 0.445 32.736 32.500 -0.348 0.000 0.848 368 K HN -0.000 nan 8.250 nan 0.000 0.528 369 K N 2.338 122.710 120.400 -0.047 0.000 2.249 369 K HA 0.078 4.397 4.320 -0.001 0.000 0.280 369 K C -2.374 174.181 176.600 -0.075 0.000 1.033 369 K CA -2.099 54.156 56.287 -0.054 0.000 0.946 369 K CB 0.752 33.201 32.500 -0.085 0.000 1.005 369 K HN -0.174 nan 8.250 nan 0.000 0.469 370 P HA 0.017 nan 4.420 nan 0.000 0.237 370 P C -0.084 177.168 177.300 -0.079 0.000 1.788 370 P CA 0.166 63.271 63.100 0.008 0.000 1.061 370 P CB -0.224 31.505 31.700 0.047 0.000 1.967 371 I N -2.921 117.492 120.570 -0.262 0.000 4.082 371 I HA 0.062 4.231 4.170 -0.001 0.000 0.337 371 I C 0.973 176.990 176.117 -0.167 0.000 1.352 371 I CA -0.355 60.834 61.300 -0.186 0.000 1.097 371 I CB -0.955 36.948 38.000 -0.161 0.000 1.048 371 I HN -0.123 nan 8.210 nan 0.000 0.393 372 Y N 2.412 122.761 120.300 0.081 0.000 2.165 372 Y HA -0.242 4.307 4.550 -0.001 0.000 0.286 372 Y C 2.985 178.895 175.900 0.017 0.000 1.155 372 Y CA 2.271 60.403 58.100 0.053 0.000 1.164 372 Y CB -0.841 37.670 38.460 0.085 0.000 0.978 372 Y HN 0.331 nan 8.280 nan 0.000 0.513 373 Q N 1.315 121.202 119.800 0.145 0.000 2.170 373 Q HA -0.225 4.114 4.340 -0.001 0.000 0.203 373 Q C 1.960 177.987 176.000 0.046 0.000 0.976 373 Q CA 1.997 57.843 55.803 0.071 0.000 0.858 373 Q CB -0.121 28.623 28.738 0.011 0.000 0.907 373 Q HN 0.666 nan 8.270 nan 0.000 0.433 374 K N -1.360 119.082 120.400 0.069 0.000 2.365 374 K HA -0.022 4.297 4.320 -0.001 0.000 0.199 374 K C 1.680 178.382 176.600 0.170 0.000 1.045 374 K CA 1.411 57.780 56.287 0.137 0.000 0.962 374 K CB -0.084 32.520 32.500 0.173 0.000 0.759 374 K HN -0.057 nan 8.250 nan 0.000 0.469 375 T N 0.747 115.287 114.554 -0.023 0.000 2.985 375 T HA 0.114 4.463 4.350 -0.001 0.000 0.266 375 T C 1.694 176.130 174.700 -0.440 0.000 1.076 375 T CA 0.827 62.678 62.100 -0.415 0.000 1.135 375 T CB -0.097 68.486 68.868 -0.476 0.000 0.890 375 T HN 0.447 nan 8.240 nan 0.000 0.480 376 A N -0.489 122.266 122.820 -0.109 0.000 2.239 376 A HA 0.261 4.580 4.320 -0.001 0.000 0.209 376 A C 1.091 178.669 177.584 -0.009 0.000 1.171 376 A CA 0.078 52.126 52.037 0.017 0.000 0.768 376 A CB -0.548 18.492 19.000 0.066 0.000 0.790 376 A HN 0.548 nan 8.150 nan 0.000 0.478 377 C N -3.348 115.900 119.300 -0.086 0.000 3.082 377 C HA 0.532 4.991 4.460 -0.001 0.000 0.324 377 C C -0.647 174.180 174.990 -0.273 0.000 1.210 377 C CA -0.408 58.452 59.018 -0.264 0.000 1.366 377 C CB -0.036 27.424 27.740 -0.467 0.000 1.756 377 C HN 0.920 nan 8.230 nan 0.000 0.485 378 Y N 2.125 122.389 120.300 -0.060 0.000 4.729 378 Y HA -0.044 4.505 4.550 -0.001 0.000 0.239 378 Y C 0.811 176.250 175.900 -0.768 0.000 1.043 378 Y CA 2.048 59.969 58.100 -0.298 0.000 2.045 378 Y CB -1.817 36.569 38.460 -0.124 0.000 1.599 378 Y HN 2.307 nan 8.280 nan 0.000 0.655 379 G N -1.114 107.471 108.800 -0.359 0.000 2.777 379 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.686 379 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.686 379 G C -0.077 174.819 174.900 -0.006 0.000 1.177 379 G CA -0.111 44.895 45.100 -0.157 0.000 0.775 379 G HN 0.433 nan 8.290 nan 0.000 0.613 380 H N 0.155 119.098 119.070 -0.211 0.000 2.544 380 H HA 0.344 4.899 4.556 -0.001 0.000 0.269 380 H C 0.812 176.004 175.328 -0.226 0.000 0.970 380 H CA 1.096 56.897 56.048 -0.412 0.000 1.219 380 H CB 0.183 29.441 29.762 -0.840 0.000 1.421 380 H HN 0.386 nan 8.280 nan 0.000 0.555 381 F N -0.881 119.291 119.950 0.370 0.000 2.508 381 F HA 0.552 5.078 4.527 -0.001 0.000 0.325 381 F C 1.293 177.287 175.800 0.323 0.000 1.090 381 F CA -0.460 57.759 58.000 0.365 0.000 0.945 381 F CB 1.997 41.149 39.000 0.254 0.000 1.156 381 F HN 0.175 nan 8.300 nan 0.000 0.463 382 G N 2.074 111.165 108.800 0.486 0.000 2.561 382 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.203 382 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.203 382 G C 0.295 175.305 174.900 0.185 0.000 1.101 382 G CA -0.853 44.434 45.100 0.312 0.000 0.711 382 G HN 0.524 nan 8.290 nan 0.000 0.511 383 R N 1.881 122.473 120.500 0.154 0.000 2.370 383 R HA 0.408 4.747 4.340 -0.001 0.000 0.309 383 R C 1.824 178.010 176.300 -0.190 0.000 1.059 383 R CA 0.487 56.544 56.100 -0.071 0.000 0.981 383 R CB 0.906 31.069 30.300 -0.228 0.000 0.972 383 R HN 0.507 nan 8.270 nan 0.000 0.437 384 S N 1.959 117.547 115.700 -0.187 0.000 2.474 384 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 384 S C 1.412 175.822 174.600 -0.317 0.000 0.997 384 S CA 1.035 59.122 58.200 -0.187 0.000 0.949 384 S CB -0.152 62.981 63.200 -0.112 0.000 0.766 384 S HN 0.806 nan 8.310 nan 0.000 0.517 385 E N 0.146 120.041 120.200 -0.509 0.000 2.515 385 E HA -0.020 4.329 4.350 -0.001 0.000 0.201 385 E C -0.717 175.492 176.600 -0.650 0.000 1.071 385 E CA 0.073 56.130 56.400 -0.571 0.000 0.880 385 E CB -0.241 29.080 29.700 -0.631 0.000 0.828 385 E HN 0.525 nan 8.360 nan 0.000 0.540 386 F N 0.637 120.256 119.950 -0.552 0.000 2.420 386 F HA 0.340 4.866 4.527 -0.001 0.000 0.342 386 F C -1.578 173.622 175.800 -1.000 0.000 1.113 386 F CA -3.331 54.052 58.000 -1.029 0.000 1.059 386 F CB 1.376 39.382 39.000 -1.656 0.000 1.128 386 F HN -0.228 nan 8.300 nan 0.000 0.475 387 P HA -0.220 nan 4.420 nan 0.000 0.218 387 P C 1.253 178.303 177.300 -0.418 0.000 1.154 387 P CA 2.178 65.030 63.100 -0.412 0.000 0.872 387 P CB -0.143 31.403 31.700 -0.256 0.000 0.790 388 W N -0.348 120.800 121.300 -0.253 0.000 2.721 388 W HA 0.053 4.712 4.660 -0.001 0.000 0.245 388 W C 1.067 177.623 176.519 0.062 0.000 1.276 388 W CA 0.458 57.636 57.345 -0.278 0.000 1.342 388 W CB -1.183 28.213 29.460 -0.106 0.000 1.135 388 W HN -0.075 nan 8.180 nan 0.000 0.654 389 E N 0.870 120.999 120.200 -0.118 0.000 2.474 389 E HA 0.082 4.432 4.350 -0.001 0.000 0.195 389 E C -0.075 176.586 176.600 0.102 0.000 1.039 389 E CA 0.097 56.537 56.400 0.067 0.000 0.881 389 E CB 0.462 30.150 29.700 -0.020 0.000 0.970 389 E HN 0.136 nan 8.360 nan 0.000 0.486 390 V N 4.182 124.164 119.914 0.113 0.000 2.348 390 V HA 0.190 4.310 4.120 -0.001 0.000 0.270 390 V C -2.267 174.062 176.094 0.392 0.000 1.037 390 V CA -1.974 60.424 62.300 0.164 0.000 0.872 390 V CB 0.831 32.708 31.823 0.090 0.000 1.002 390 V HN -0.052 nan 8.190 nan 0.000 0.464 391 P HA 0.137 nan 4.420 nan 0.000 0.268 391 P C -0.293 177.154 177.300 0.245 0.000 1.204 391 P CA -0.206 63.058 63.100 0.273 0.000 0.768 391 P CB 0.652 32.446 31.700 0.157 0.000 0.842 392 K N 2.443 122.925 120.400 0.137 0.000 2.202 392 K HA 0.060 4.380 4.320 -0.001 0.000 0.264 392 K C 1.150 177.735 176.600 -0.025 0.000 1.010 392 K CA -0.288 56.007 56.287 0.013 0.000 0.940 392 K CB 0.537 32.822 32.500 -0.358 0.000 0.983 392 K HN 0.178 nan 8.250 nan 0.000 0.475 393 K N 2.087 122.464 120.400 -0.038 0.000 1.987 393 K HA -0.071 4.248 4.320 -0.001 0.000 0.216 393 K C -0.142 176.446 176.600 -0.021 0.000 1.051 393 K CA 1.180 57.452 56.287 -0.025 0.000 0.942 393 K CB -0.319 32.160 32.500 -0.035 0.000 0.722 393 K HN 0.489 nan 8.250 nan 0.000 0.444 394 L N 0.444 121.609 121.223 -0.096 0.000 2.349 394 L HA -0.148 4.191 4.340 -0.001 0.000 0.689 394 L C 0.136 177.086 176.870 0.134 0.000 1.055 394 L CA -0.414 54.413 54.840 -0.022 0.000 1.394 394 L CB -1.248 40.879 42.059 0.114 0.000 2.124 394 L HN 0.040 nan 8.230 nan 0.000 0.975 395 V N 2.931 122.868 119.914 0.039 0.000 3.383 395 V HA -0.073 4.046 4.120 -0.001 0.000 0.272 395 V C 1.146 177.359 176.094 0.198 0.000 1.181 395 V CA 1.049 63.376 62.300 0.046 0.000 1.171 395 V CB -0.943 30.868 31.823 -0.019 0.000 0.800 395 V HN 0.584 nan 8.190 nan 0.000 0.515 396 F N 0.000 119.907 119.950 -0.072 0.000 2.286 396 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 396 F CA 0.000 57.969 58.000 -0.051 0.000 1.383 396 F CB 0.000 38.977 39.000 -0.038 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574