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 1n4s_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.810 175.800 0.016 0.000 0.967 55 F CA 0.000 58.006 58.000 0.010 0.000 1.383 55 F CB 0.000 39.005 39.000 0.009 0.000 1.145 56 L N 2.250 123.622 121.223 0.249 0.000 2.363 56 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 56 L C 0.471 177.461 176.870 0.200 0.000 1.106 56 L CA 0.023 54.946 54.840 0.139 0.000 0.859 56 L CB 0.064 42.135 42.059 0.019 0.000 1.223 56 L HN 0.308 nan 8.230 nan 0.000 0.446 57 S N 3.742 119.538 115.700 0.160 0.000 2.563 57 S HA 0.052 4.522 4.470 -0.000 0.000 0.284 57 S C 1.466 176.130 174.600 0.106 0.000 1.331 57 S CA -0.222 58.047 58.200 0.114 0.000 1.047 57 S CB 0.415 63.654 63.200 0.064 0.000 0.859 57 S HN 0.724 nan 8.310 nan 0.000 0.514 58 L N 2.221 123.395 121.223 -0.082 0.000 2.362 58 L HA -0.041 4.299 4.340 -0.000 0.000 0.219 58 L C 1.150 177.771 176.870 -0.416 0.000 1.134 58 L CA 1.339 55.897 54.840 -0.470 0.000 0.807 58 L CB -0.325 41.521 42.059 -0.355 0.000 0.927 58 L HN 0.801 nan 8.230 nan 0.000 0.447 59 D N -3.108 117.198 120.400 -0.157 0.000 2.440 59 D HA 0.017 4.657 4.640 -0.000 0.000 0.216 59 D C 0.682 176.973 176.300 -0.015 0.000 1.150 59 D CA -0.179 53.766 54.000 -0.092 0.000 0.832 59 D CB 0.097 40.862 40.800 -0.058 0.000 0.992 59 D HN -0.095 nan 8.370 nan 0.000 0.502 60 S N 0.744 116.464 115.700 0.033 0.000 2.564 60 S HA 0.204 4.674 4.470 -0.000 0.000 0.278 60 S C -1.351 173.296 174.600 0.078 0.000 1.333 60 S CA -1.051 57.188 58.200 0.065 0.000 1.048 60 S CB 1.160 64.416 63.200 0.094 0.000 0.900 60 S HN -0.158 nan 8.310 nan 0.000 0.505 61 P HA -0.060 nan 4.420 nan 0.000 0.218 61 P C 0.928 178.259 177.300 0.051 0.000 1.148 61 P CA 1.254 64.379 63.100 0.042 0.000 0.822 61 P CB -0.147 31.568 31.700 0.024 0.000 0.784 62 T N -5.730 108.852 114.554 0.047 0.000 3.244 62 T HA 0.085 4.435 4.350 -0.000 0.000 0.254 62 T C 0.201 174.912 174.700 0.019 0.000 1.024 62 T CA -0.604 61.508 62.100 0.020 0.000 0.920 62 T CB -1.237 67.624 68.868 -0.012 0.000 1.042 62 T HN -0.021 nan 8.240 nan 0.000 0.572 63 Y N 1.891 122.166 120.300 -0.043 0.000 2.597 63 Y HA 0.411 4.961 4.550 -0.000 0.000 0.336 63 Y C -0.525 175.331 175.900 -0.073 0.000 1.216 63 Y CA -0.299 57.766 58.100 -0.059 0.000 1.463 63 Y CB 0.525 38.961 38.460 -0.040 0.000 1.303 63 Y HN 0.056 nan 8.280 nan 0.000 0.576 64 V N 7.651 127.060 119.914 -0.842 0.000 2.588 64 V HA 0.255 4.374 4.120 -0.000 0.000 0.304 64 V C -0.250 175.368 176.094 -0.794 0.000 1.042 64 V CA -1.276 60.680 62.300 -0.572 0.000 0.877 64 V CB 1.655 33.245 31.823 -0.389 0.000 0.996 64 V HN 0.702 nan 8.190 nan 0.000 0.425 65 L N 3.385 124.399 121.223 -0.349 0.000 2.483 65 L HA 0.112 4.452 4.340 -0.000 0.000 0.276 65 L C 1.139 177.803 176.870 -0.343 0.000 1.213 65 L CA 0.220 54.947 54.840 -0.188 0.000 0.843 65 L CB 0.124 42.187 42.059 0.007 0.000 1.107 65 L HN 0.687 nan 8.230 nan 0.000 0.487 66 Y N 1.169 121.182 120.300 -0.478 0.000 2.333 66 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 66 Y C 2.465 177.931 175.900 -0.722 0.000 1.144 66 Y CA 1.426 59.019 58.100 -0.844 0.000 1.228 66 Y CB -0.235 37.330 38.460 -1.490 0.000 0.985 66 Y HN 0.569 nan 8.280 nan 0.000 0.542 67 R N -0.132 120.231 120.500 -0.229 0.000 2.237 67 R HA -0.087 4.253 4.340 -0.000 0.000 0.219 67 R C 0.301 176.612 176.300 0.017 0.000 1.080 67 R CA 1.775 57.907 56.100 0.053 0.000 0.995 67 R CB -0.178 30.235 30.300 0.188 0.000 0.875 67 R HN 0.164 nan 8.270 nan 0.000 0.462 68 D N 0.448 120.806 120.400 -0.070 0.000 2.395 68 D HA 0.101 4.741 4.640 -0.000 0.000 0.213 68 D C -0.281 175.970 176.300 -0.082 0.000 1.110 68 D CA 0.024 53.990 54.000 -0.057 0.000 0.835 68 D CB 0.425 41.183 40.800 -0.070 0.000 0.965 68 D HN 0.202 nan 8.370 nan 0.000 0.505 69 R N 0.477 120.920 120.500 -0.094 0.000 2.265 69 R HA 0.514 4.854 4.340 -0.000 0.000 0.319 69 R C 1.010 177.337 176.300 0.045 0.000 1.006 69 R CA -0.308 55.760 56.100 -0.052 0.000 0.880 69 R CB 1.646 31.911 30.300 -0.059 0.000 1.077 69 R HN -0.127 nan 8.270 nan 0.000 0.454 70 A N 3.372 126.195 122.820 0.005 0.000 1.908 70 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 70 A C 1.429 179.013 177.584 0.001 0.000 1.181 70 A CA 1.502 53.543 52.037 0.006 0.000 0.627 70 A CB -0.210 18.776 19.000 -0.023 0.000 0.818 70 A HN 0.785 nan 8.150 nan 0.000 0.445 71 E N -1.541 118.636 120.200 -0.039 0.000 2.401 71 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 71 E C 0.823 177.254 176.600 -0.281 0.000 1.023 71 E CA 0.956 57.252 56.400 -0.173 0.000 0.859 71 E CB -0.328 29.216 29.700 -0.260 0.000 0.780 71 E HN 0.906 nan 8.360 nan 0.000 0.523 72 W N -0.394 120.903 121.300 -0.005 0.000 3.005 72 W HA 0.517 5.177 4.660 -0.000 0.000 0.374 72 W C 1.764 178.352 176.519 0.115 0.000 1.076 72 W CA -0.039 57.344 57.345 0.065 0.000 1.794 72 W CB 0.235 29.696 29.460 0.001 0.000 1.113 72 W HN 0.060 nan 8.180 nan 0.000 0.584 73 A N 1.182 124.128 122.820 0.211 0.000 1.978 73 A HA -0.268 4.052 4.320 -0.000 0.000 0.220 73 A C 1.862 179.535 177.584 0.149 0.000 1.170 73 A CA 2.313 54.449 52.037 0.165 0.000 0.636 73 A CB -0.619 18.433 19.000 0.086 0.000 0.810 73 A HN 0.361 nan 8.150 nan 0.000 0.448 74 D N -0.698 119.772 120.400 0.117 0.000 2.317 74 D HA -0.028 4.612 4.640 -0.000 0.000 0.211 74 D C 0.587 176.958 176.300 0.119 0.000 0.966 74 D CA 0.278 54.330 54.000 0.086 0.000 0.876 74 D CB -0.291 40.531 40.800 0.036 0.000 0.927 74 D HN 0.286 nan 8.370 nan 0.000 0.519 75 I N 1.941 122.641 120.570 0.215 0.000 2.396 75 I HA 0.130 4.300 4.170 -0.000 0.000 0.292 75 I C 0.015 176.214 176.117 0.136 0.000 0.999 75 I CA -0.558 60.873 61.300 0.219 0.000 1.310 75 I CB 1.193 39.447 38.000 0.424 0.000 1.404 75 I HN -0.156 nan 8.210 nan 0.000 0.496 76 D N 8.434 128.844 120.400 0.017 0.000 2.359 76 D HA 0.246 4.886 4.640 -0.000 0.000 0.230 76 D C -2.033 174.142 176.300 -0.209 0.000 1.118 76 D CA -0.983 52.981 54.000 -0.061 0.000 0.844 76 D CB 1.277 42.055 40.800 -0.037 0.000 1.059 76 D HN 0.267 nan 8.370 nan 0.000 0.493 77 P HA -0.011 nan 4.420 nan 0.000 0.266 77 P C -0.336 176.793 177.300 -0.286 0.000 1.195 77 P CA -0.242 62.496 63.100 -0.604 0.000 0.768 77 P CB 1.055 32.281 31.700 -0.790 0.000 0.838 78 V N 5.414 125.183 119.914 -0.241 0.000 2.334 78 V HA 0.293 4.413 4.120 -0.000 0.000 0.281 78 V C -1.715 174.326 176.094 -0.088 0.000 1.016 78 V CA -1.820 60.400 62.300 -0.133 0.000 0.832 78 V CB 1.294 33.047 31.823 -0.117 0.000 0.999 78 V HN 0.606 nan 8.190 nan 0.000 0.439 79 P HA 0.238 nan 4.420 nan 0.000 0.279 79 P C -1.060 176.240 177.300 0.000 0.000 1.252 79 P CA -0.578 62.513 63.100 -0.016 0.000 0.811 79 P CB 1.262 32.958 31.700 -0.006 0.000 1.035 80 Q N 1.984 121.797 119.800 0.022 0.000 2.235 80 Q HA 0.304 4.644 4.340 -0.000 0.000 0.250 80 Q C -1.041 174.976 176.000 0.028 0.000 0.909 80 Q CA -0.507 55.312 55.803 0.028 0.000 0.910 80 Q CB 0.352 29.117 28.738 0.044 0.000 1.223 80 Q HN 0.423 nan 8.270 nan 0.000 0.432 81 N N 1.940 120.652 118.700 0.021 0.000 2.519 81 N HA 0.219 4.959 4.740 -0.000 0.000 0.286 81 N C -1.403 174.117 175.510 0.016 0.000 1.079 81 N CA -0.700 52.360 53.050 0.018 0.000 0.878 81 N CB 1.628 40.121 38.487 0.010 0.000 1.375 81 N HN 0.429 nan 8.380 nan 0.000 0.514 82 D N 1.413 121.823 120.400 0.016 0.000 2.328 82 D HA 0.188 4.828 4.640 -0.000 0.000 0.226 82 D C 1.050 177.354 176.300 0.007 0.000 1.066 82 D CA 0.842 54.849 54.000 0.011 0.000 0.861 82 D CB -0.170 40.635 40.800 0.009 0.000 0.912 82 D HN 0.881 nan 8.370 nan 0.000 0.521 83 G N 2.105 110.909 108.800 0.007 0.000 2.741 83 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.222 83 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.222 83 G C -1.300 173.601 174.900 0.002 0.000 1.364 83 G CA -0.223 44.880 45.100 0.004 0.000 0.866 83 G HN 0.037 nan 8.290 nan 0.000 0.555 84 P HA 0.010 nan 4.420 nan 0.000 0.215 84 P C 0.790 178.089 177.300 -0.002 0.000 1.157 84 P CA 1.822 64.922 63.100 -0.000 0.000 0.874 84 P CB -0.026 31.674 31.700 -0.000 0.000 0.790 85 S N 1.636 117.334 115.700 -0.003 0.000 2.532 85 S HA 0.341 4.811 4.470 -0.000 0.000 0.256 85 S C -2.284 172.312 174.600 -0.007 0.000 1.298 85 S CA -0.922 57.274 58.200 -0.006 0.000 1.166 85 S CB 1.043 64.240 63.200 -0.005 0.000 1.022 85 S HN 0.192 nan 8.310 nan 0.000 0.480 86 P HA 0.316 nan 4.420 nan 0.000 0.275 86 P C -0.830 176.460 177.300 -0.016 0.000 1.227 86 P CA -0.317 62.777 63.100 -0.011 0.000 0.781 86 P CB 0.867 32.558 31.700 -0.014 0.000 0.906 87 V N 2.865 122.770 119.914 -0.015 0.000 2.581 87 V HA 0.119 4.239 4.120 -0.000 0.000 0.303 87 V C 0.617 176.697 176.094 -0.024 0.000 1.041 87 V CA -0.837 61.452 62.300 -0.018 0.000 0.907 87 V CB 1.609 33.425 31.823 -0.011 0.000 0.994 87 V HN 0.479 nan 8.190 nan 0.000 0.442 88 V N 2.536 122.431 119.914 -0.032 0.000 5.691 88 V HA -0.227 3.893 4.120 -0.000 0.000 0.288 88 V C 0.529 176.588 176.094 -0.059 0.000 0.615 88 V CA 1.088 63.362 62.300 -0.042 0.000 0.619 88 V CB -1.732 30.073 31.823 -0.030 0.000 0.296 88 V HN 1.073 nan 8.190 nan 0.000 0.834 89 Q N 0.853 120.611 119.800 -0.070 0.000 2.288 89 Q HA 0.578 4.918 4.340 -0.000 0.000 0.258 89 Q C -0.169 175.730 176.000 -0.169 0.000 0.957 89 Q CA -0.497 55.249 55.803 -0.096 0.000 0.919 89 Q CB 0.986 29.679 28.738 -0.075 0.000 1.185 89 Q HN 0.761 nan 8.270 nan 0.000 0.408 90 I N 5.300 125.708 120.570 -0.270 0.000 2.359 90 I HA 0.213 4.383 4.170 -0.000 0.000 0.294 90 I C -0.011 175.689 176.117 -0.696 0.000 0.987 90 I CA -1.091 59.920 61.300 -0.482 0.000 1.225 90 I CB 1.064 38.696 38.000 -0.613 0.000 1.366 90 I HN 0.577 nan 8.210 nan 0.000 0.466 91 I N 4.354 124.599 120.570 -0.542 0.000 2.441 91 I HA 0.335 4.505 4.170 -0.000 0.000 0.287 91 I C -1.049 174.722 176.117 -0.576 0.000 1.049 91 I CA 0.074 61.117 61.300 -0.428 0.000 1.381 91 I CB -0.019 37.853 38.000 -0.214 0.000 1.409 91 I HN 0.288 nan 8.210 nan 0.000 0.523 92 Y N 3.547 123.759 120.300 -0.148 0.000 2.409 92 Y HA 0.564 5.114 4.550 -0.000 0.000 0.339 92 Y C 0.923 176.800 175.900 -0.038 0.000 1.033 92 Y CA -0.877 57.116 58.100 -0.179 0.000 1.094 92 Y CB 1.963 40.323 38.460 -0.167 0.000 1.210 92 Y HN 0.827 nan 8.280 nan 0.000 0.456 93 S N 0.889 116.707 115.700 0.196 0.000 2.600 93 S HA 0.068 4.538 4.470 -0.000 0.000 0.265 93 S C 0.917 175.639 174.600 0.204 0.000 1.325 93 S CA -0.711 57.588 58.200 0.165 0.000 1.002 93 S CB 1.029 64.323 63.200 0.157 0.000 0.921 93 S HN 0.729 nan 8.310 nan 0.000 0.554 94 E N 1.202 121.492 120.200 0.150 0.000 2.070 94 E HA -0.187 4.163 4.350 -0.000 0.000 0.197 94 E C 1.849 178.553 176.600 0.174 0.000 1.004 94 E CA 1.429 57.916 56.400 0.147 0.000 0.805 94 E CB -0.385 29.384 29.700 0.114 0.000 0.744 94 E HN 0.781 nan 8.360 nan 0.000 0.451 95 K N -0.330 120.171 120.400 0.168 0.000 2.032 95 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 95 K C 2.224 178.921 176.600 0.162 0.000 1.048 95 K CA 1.169 57.550 56.287 0.156 0.000 0.927 95 K CB -0.294 32.246 32.500 0.066 0.000 0.712 95 K HN 0.036 nan 8.250 nan 0.000 0.441 96 F N 1.347 121.335 119.950 0.064 0.000 2.075 96 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 96 F C 2.652 178.470 175.800 0.031 0.000 1.113 96 F CA 1.604 59.635 58.000 0.052 0.000 1.218 96 F CB -0.072 38.977 39.000 0.081 0.000 0.984 96 F HN -0.027 nan 8.300 nan 0.000 0.472 97 R N 0.291 121.006 120.500 0.359 0.000 2.120 97 R HA -0.218 4.122 4.340 -0.000 0.000 0.234 97 R C 1.918 178.314 176.300 0.160 0.000 1.123 97 R CA 2.060 58.294 56.100 0.222 0.000 0.975 97 R CB -0.639 29.779 30.300 0.197 0.000 0.866 97 R HN 0.441 nan 8.270 nan 0.000 0.446 98 D N -0.602 119.892 120.400 0.156 0.000 2.097 98 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 98 D C 1.815 178.154 176.300 0.064 0.000 0.984 98 D CA 1.422 55.518 54.000 0.159 0.000 0.826 98 D CB 0.120 41.028 40.800 0.179 0.000 0.973 98 D HN 0.072 nan 8.370 nan 0.000 0.460 99 V N -0.228 119.637 119.914 -0.081 0.000 2.295 99 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 99 V C 1.980 177.808 176.094 -0.443 0.000 1.049 99 V CA 1.664 63.714 62.300 -0.416 0.000 1.024 99 V CB -0.790 30.744 31.823 -0.481 0.000 0.648 99 V HN 0.328 nan 8.190 nan 0.000 0.447 100 Y N 0.141 120.313 120.300 -0.214 0.000 2.439 100 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 100 Y C 2.413 178.284 175.900 -0.049 0.000 1.130 100 Y CA 1.193 59.219 58.100 -0.122 0.000 1.254 100 Y CB -0.208 38.159 38.460 -0.155 0.000 1.000 100 Y HN 0.321 nan 8.280 nan 0.000 0.554 101 D N -1.290 119.136 120.400 0.044 0.000 2.178 101 D HA -0.175 4.465 4.640 -0.000 0.000 0.202 101 D C 1.470 177.635 176.300 -0.225 0.000 0.974 101 D CA 1.377 55.344 54.000 -0.056 0.000 0.841 101 D CB -0.194 40.572 40.800 -0.057 0.000 0.953 101 D HN 0.376 nan 8.370 nan 0.000 0.478 102 Y N -0.581 119.577 120.300 -0.236 0.000 2.365 102 Y HA -0.023 4.527 4.550 -0.000 0.000 0.293 102 Y C 1.983 177.703 175.900 -0.300 0.000 1.119 102 Y CA 0.109 58.012 58.100 -0.328 0.000 1.203 102 Y CB -0.295 37.762 38.460 -0.672 0.000 1.026 102 Y HN -0.105 nan 8.280 nan 0.000 0.549 103 F N 1.016 120.769 119.950 -0.329 0.000 2.134 103 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 103 F C 2.218 177.878 175.800 -0.232 0.000 1.097 103 F CA 1.529 59.331 58.000 -0.330 0.000 1.264 103 F CB -0.302 38.403 39.000 -0.492 0.000 1.001 103 F HN -0.185 nan 8.300 nan 0.000 0.479 104 R N 0.121 120.491 120.500 -0.217 0.000 2.091 104 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 104 R C 2.508 178.626 176.300 -0.303 0.000 1.136 104 R CA 1.341 57.286 56.100 -0.259 0.000 0.959 104 R CB -0.860 29.385 30.300 -0.091 0.000 0.856 104 R HN 0.410 nan 8.270 nan 0.000 0.437 105 A N 0.422 123.094 122.820 -0.246 0.000 1.858 105 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 105 A C 2.334 179.819 177.584 -0.164 0.000 1.190 105 A CA 1.584 53.511 52.037 -0.183 0.000 0.617 105 A CB -0.695 18.202 19.000 -0.172 0.000 0.827 105 A HN 0.140 nan 8.150 nan 0.000 0.443 106 V N -0.000 119.810 119.914 -0.174 0.000 2.343 106 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 106 V C 2.548 178.410 176.094 -0.386 0.000 1.051 106 V CA 1.837 64.057 62.300 -0.135 0.000 1.036 106 V CB -0.629 31.197 31.823 0.005 0.000 0.654 106 V HN 0.557 nan 8.190 nan 0.000 0.451 107 L N -0.563 120.207 121.223 -0.754 0.000 1.994 107 L HA -0.251 4.089 4.340 -0.000 0.000 0.208 107 L C 2.667 179.293 176.870 -0.407 0.000 1.071 107 L CA 2.084 56.401 54.840 -0.872 0.000 0.745 107 L CB -0.524 40.951 42.059 -0.973 0.000 0.892 107 L HN 0.405 nan 8.230 nan 0.000 0.431 108 Q N 0.058 119.681 119.800 -0.295 0.000 2.197 108 Q HA -0.224 4.116 4.340 -0.000 0.000 0.207 108 Q C 1.775 177.716 176.000 -0.099 0.000 0.984 108 Q CA 1.561 57.269 55.803 -0.159 0.000 0.869 108 Q CB 0.151 28.811 28.738 -0.130 0.000 0.906 108 Q HN 0.434 nan 8.270 nan 0.000 0.426 109 R N -0.176 120.268 120.500 -0.093 0.000 2.362 109 R HA 0.038 4.377 4.340 -0.000 0.000 0.227 109 R C -0.146 176.157 176.300 0.006 0.000 0.905 109 R CA 0.403 56.485 56.100 -0.031 0.000 1.067 109 R CB 0.378 30.671 30.300 -0.011 0.000 1.078 109 R HN 0.148 nan 8.270 nan 0.000 0.516 110 D N 2.910 123.306 120.400 -0.007 0.000 2.686 110 D HA -0.204 4.436 4.640 -0.000 0.000 0.235 110 D C -0.489 175.921 176.300 0.183 0.000 1.160 110 D CA 0.811 54.882 54.000 0.119 0.000 0.645 110 D CB -0.800 40.066 40.800 0.109 0.000 1.039 110 D HN 0.417 nan 8.370 nan 0.000 0.423 111 E N 0.750 121.063 120.200 0.189 0.000 2.220 111 E HA 0.007 4.357 4.350 -0.000 0.000 0.272 111 E C 0.147 176.876 176.600 0.215 0.000 1.099 111 E CA -0.391 56.110 56.400 0.169 0.000 0.907 111 E CB 0.406 30.190 29.700 0.140 0.000 1.022 111 E HN 0.067 nan 8.360 nan 0.000 0.428 112 R N 3.321 123.880 120.500 0.098 0.000 4.496 112 R HA 0.110 4.450 4.340 -0.000 0.000 0.211 112 R C -0.225 176.074 176.300 -0.002 0.000 1.738 112 R CA -0.118 55.988 56.100 0.010 0.000 1.528 112 R CB -0.527 29.756 30.300 -0.029 0.000 1.414 112 R HN 0.420 nan 8.270 nan 0.000 0.812 113 S N -1.341 114.384 115.700 0.041 0.000 2.718 113 S HA 0.334 4.804 4.470 -0.000 0.000 0.300 113 S C 0.901 175.531 174.600 0.050 0.000 1.117 113 S CA -0.864 57.347 58.200 0.019 0.000 1.002 113 S CB 2.389 65.589 63.200 0.000 0.000 1.092 113 S HN 0.145 nan 8.310 nan 0.000 0.542 114 E N 1.023 121.239 120.200 0.026 0.000 2.152 114 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 114 E C 2.223 178.920 176.600 0.162 0.000 0.983 114 E CA 0.998 57.444 56.400 0.077 0.000 0.818 114 E CB -0.198 29.519 29.700 0.028 0.000 0.758 114 E HN 0.814 nan 8.360 nan 0.000 0.467 115 R N 0.167 120.720 120.500 0.089 0.000 2.115 115 R HA 0.069 4.409 4.340 -0.000 0.000 0.230 115 R C 2.202 178.748 176.300 0.411 0.000 1.111 115 R CA 1.288 57.481 56.100 0.154 0.000 0.976 115 R CB -0.449 29.694 30.300 -0.263 0.000 0.870 115 R HN 0.001 nan 8.270 nan 0.000 0.445 116 A N 1.143 124.173 122.820 0.349 0.000 1.930 116 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 116 A C 1.971 179.767 177.584 0.355 0.000 1.175 116 A CA 0.954 53.266 52.037 0.459 0.000 0.627 116 A CB -0.658 18.600 19.000 0.430 0.000 0.815 116 A HN 0.452 nan 8.150 nan 0.000 0.443 117 F N 0.911 120.924 119.950 0.105 0.000 2.134 117 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 117 F C 2.061 177.868 175.800 0.011 0.000 1.097 117 F CA 2.056 60.060 58.000 0.005 0.000 1.264 117 F CB -0.164 38.802 39.000 -0.057 0.000 1.001 117 F HN 0.128 nan 8.300 nan 0.000 0.479 118 K N -0.284 120.138 120.400 0.036 0.000 2.148 118 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 118 K C 1.927 178.521 176.600 -0.010 0.000 1.050 118 K CA 1.195 57.449 56.287 -0.056 0.000 0.942 118 K CB -0.449 32.135 32.500 0.139 0.000 0.724 118 K HN 0.272 nan 8.250 nan 0.000 0.446 119 L N 1.554 122.854 121.223 0.129 0.000 2.093 119 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 119 L C 2.296 179.070 176.870 -0.160 0.000 1.085 119 L CA 2.047 56.899 54.840 0.020 0.000 0.755 119 L CB -0.929 41.151 42.059 0.036 0.000 0.904 119 L HN 0.270 nan 8.230 nan 0.000 0.435 120 T N -3.082 111.385 114.554 -0.145 0.000 2.881 120 T HA -0.240 4.110 4.350 -0.000 0.000 0.270 120 T C 2.097 176.536 174.700 -0.434 0.000 1.068 120 T CA 1.236 63.165 62.100 -0.286 0.000 1.131 120 T CB -0.571 68.168 68.868 -0.215 0.000 0.871 120 T HN 0.430 nan 8.240 nan 0.000 0.479 121 R N 1.119 121.365 120.500 -0.425 0.000 2.081 121 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 121 R C 1.759 177.908 176.300 -0.252 0.000 1.131 121 R CA 1.949 57.828 56.100 -0.368 0.000 0.960 121 R CB -0.377 29.705 30.300 -0.363 0.000 0.856 121 R HN 0.396 nan 8.270 nan 0.000 0.436 122 D N 0.113 120.374 120.400 -0.232 0.000 2.123 122 D HA -0.075 4.565 4.640 -0.000 0.000 0.200 122 D C 1.741 177.820 176.300 -0.369 0.000 0.976 122 D CA 1.374 55.246 54.000 -0.214 0.000 0.831 122 D CB -0.257 40.476 40.800 -0.112 0.000 0.974 122 D HN 0.337 nan 8.370 nan 0.000 0.469 123 A N 0.870 123.363 122.820 -0.544 0.000 1.908 123 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 123 A C 2.356 179.659 177.584 -0.468 0.000 1.181 123 A CA 0.929 52.500 52.037 -0.777 0.000 0.627 123 A CB -0.718 17.585 19.000 -1.162 0.000 0.818 123 A HN 0.198 nan 8.150 nan 0.000 0.445 124 I N -0.899 119.398 120.570 -0.455 0.000 2.315 124 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 124 I C 2.524 178.535 176.117 -0.176 0.000 1.117 124 I CA 1.642 62.715 61.300 -0.378 0.000 1.404 124 I CB -0.258 37.409 38.000 -0.555 0.000 1.071 124 I HN 0.531 nan 8.210 nan 0.000 0.419 125 E N 1.273 121.374 120.200 -0.164 0.000 2.106 125 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 125 E C 2.314 178.867 176.600 -0.078 0.000 0.984 125 E CA 0.984 57.329 56.400 -0.091 0.000 0.806 125 E CB 0.073 29.720 29.700 -0.089 0.000 0.750 125 E HN 0.458 nan 8.360 nan 0.000 0.458 126 L N -0.063 121.067 121.223 -0.156 0.000 2.109 126 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 126 L C 0.795 177.709 176.870 0.075 0.000 1.086 126 L CA 0.524 55.276 54.840 -0.145 0.000 0.760 126 L CB 0.066 41.735 42.059 -0.649 0.000 0.910 126 L HN 0.109 nan 8.230 nan 0.000 0.437 127 N N -0.873 117.850 118.700 0.039 0.000 2.793 127 N HA 0.217 4.957 4.740 -0.000 0.000 0.251 127 N C 0.067 175.628 175.510 0.085 0.000 1.308 127 N CA 0.153 53.273 53.050 0.117 0.000 0.781 127 N CB 1.203 39.786 38.487 0.160 0.000 1.439 127 N HN 0.015 nan 8.380 nan 0.000 0.562 128 A N 1.887 124.787 122.820 0.133 0.000 2.216 128 A HA 0.237 4.557 4.320 -0.000 0.000 0.214 128 A C 1.606 179.437 177.584 0.412 0.000 1.160 128 A CA 1.269 53.476 52.037 0.284 0.000 0.725 128 A CB -0.185 18.975 19.000 0.266 0.000 0.784 128 A HN 0.643 nan 8.150 nan 0.000 0.472 129 A N -0.384 122.592 122.820 0.259 0.000 2.275 129 A HA 0.128 4.448 4.320 -0.000 0.000 0.212 129 A C 0.859 178.603 177.584 0.267 0.000 1.201 129 A CA -0.208 51.987 52.037 0.263 0.000 0.843 129 A CB -0.317 18.799 19.000 0.194 0.000 0.873 129 A HN 0.373 nan 8.150 nan 0.000 0.492 130 N N 0.983 119.805 118.700 0.204 0.000 2.482 130 N HA 0.099 4.839 4.740 -0.000 0.000 0.242 130 N C 0.769 176.378 175.510 0.164 0.000 1.100 130 N CA -0.293 52.786 53.050 0.049 0.000 0.946 130 N CB 0.190 38.640 38.487 -0.062 0.000 1.227 130 N HN 0.512 nan 8.380 nan 0.000 0.508 131 Y N 1.979 122.456 120.300 0.295 0.000 2.256 131 Y HA -0.103 4.446 4.550 -0.000 0.000 0.288 131 Y C 1.840 177.964 175.900 0.373 0.000 1.155 131 Y CA 0.998 59.312 58.100 0.356 0.000 1.203 131 Y CB -0.974 37.615 38.460 0.215 0.000 0.980 131 Y HN 0.213 nan 8.280 nan 0.000 0.530 132 T N 0.679 115.174 114.554 -0.098 0.000 2.746 132 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 132 T C 2.054 176.966 174.700 0.352 0.000 1.039 132 T CA 1.813 64.026 62.100 0.187 0.000 1.142 132 T CB -0.698 68.199 68.868 0.049 0.000 0.866 132 T HN 0.298 nan 8.240 nan 0.000 0.444 133 V N -0.178 119.825 119.914 0.148 0.000 2.295 133 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 133 V C 2.090 178.234 176.094 0.085 0.000 1.049 133 V CA 1.500 63.800 62.300 -0.000 0.000 1.024 133 V CB -0.761 30.754 31.823 -0.513 0.000 0.648 133 V HN 0.607 nan 8.190 nan 0.000 0.447 134 W N -0.578 120.821 121.300 0.165 0.000 2.363 134 W HA -0.164 4.496 4.660 -0.000 0.000 0.296 134 W C 2.652 179.353 176.519 0.305 0.000 1.212 134 W CA 1.601 59.038 57.345 0.152 0.000 1.260 134 W CB -0.506 29.034 29.460 0.134 0.000 1.131 134 W HN 0.380 nan 8.180 nan 0.000 0.530 135 H N -0.965 118.416 119.070 0.518 0.000 2.321 135 H HA -0.244 4.312 4.556 -0.000 0.000 0.300 135 H C 1.953 177.545 175.328 0.440 0.000 1.087 135 H CA 2.055 58.378 56.048 0.458 0.000 1.319 135 H CB -0.958 29.058 29.762 0.422 0.000 1.379 135 H HN 0.087 nan 8.280 nan 0.000 0.501 136 F N 1.434 121.459 119.950 0.124 0.000 2.126 136 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 136 F C 2.804 178.675 175.800 0.118 0.000 1.096 136 F CA 1.840 59.867 58.000 0.045 0.000 1.255 136 F CB -0.454 38.656 39.000 0.183 0.000 0.997 136 F HN 0.127 nan 8.300 nan 0.000 0.479 137 R N 0.161 120.770 120.500 0.182 0.000 2.096 137 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 137 R C 2.422 178.869 176.300 0.244 0.000 1.127 137 R CA 1.447 57.632 56.100 0.141 0.000 0.968 137 R CB -0.187 30.161 30.300 0.081 0.000 0.861 137 R HN 0.260 nan 8.270 nan 0.000 0.440 138 R N -0.352 120.338 120.500 0.318 0.000 2.092 138 R HA -0.054 4.285 4.340 -0.000 0.000 0.231 138 R C 2.279 178.744 176.300 0.274 0.000 1.119 138 R CA 1.292 57.647 56.100 0.425 0.000 0.970 138 R CB -0.182 30.392 30.300 0.456 0.000 0.864 138 R HN 0.093 nan 8.270 nan 0.000 0.440 139 V N 1.722 121.654 119.914 0.031 0.000 2.287 139 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 139 V C 2.314 178.327 176.094 -0.134 0.000 1.053 139 V CA 1.734 63.986 62.300 -0.080 0.000 1.027 139 V CB -0.411 31.290 31.823 -0.204 0.000 0.646 139 V HN 0.293 nan 8.190 nan 0.000 0.447 140 L N -0.920 120.164 121.223 -0.231 0.000 2.093 140 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 140 L C 2.423 179.189 176.870 -0.173 0.000 1.085 140 L CA 1.339 56.047 54.840 -0.219 0.000 0.755 140 L CB -0.574 41.383 42.059 -0.170 0.000 0.904 140 L HN 0.298 nan 8.230 nan 0.000 0.435 141 L N -0.569 120.634 121.223 -0.034 0.000 2.079 141 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 141 L C 2.873 179.663 176.870 -0.133 0.000 1.081 141 L CA 1.395 56.204 54.840 -0.050 0.000 0.752 141 L CB -0.406 41.812 42.059 0.265 0.000 0.896 141 L HN 0.244 nan 8.230 nan 0.000 0.433 142 R N -0.930 119.488 120.500 -0.137 0.000 2.052 142 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 142 R C 2.553 178.741 176.300 -0.187 0.000 1.145 142 R CA 1.420 57.377 56.100 -0.238 0.000 0.952 142 R CB -0.257 29.893 30.300 -0.250 0.000 0.847 142 R HN 0.190 nan 8.270 nan 0.000 0.431 143 S N 1.240 116.848 115.700 -0.153 0.000 2.365 143 S HA -0.128 4.341 4.470 -0.000 0.000 0.225 143 S C 1.716 176.227 174.600 -0.148 0.000 1.039 143 S CA 1.247 59.367 58.200 -0.134 0.000 1.033 143 S CB -0.160 62.968 63.200 -0.120 0.000 0.887 143 S HN 0.250 nan 8.310 nan 0.000 0.447 144 L N 0.788 121.895 121.223 -0.193 0.000 2.591 144 L HA 0.181 4.521 4.340 -0.000 0.000 0.228 144 L C 0.161 176.907 176.870 -0.207 0.000 1.133 144 L CA 0.031 54.745 54.840 -0.209 0.000 0.880 144 L CB -0.586 41.295 42.059 -0.296 0.000 1.033 144 L HN 0.262 nan 8.230 nan 0.000 0.450 145 Q N 0.978 120.662 119.800 -0.195 0.000 2.443 145 Q HA -0.171 4.169 4.340 -0.000 0.000 0.337 145 Q C -0.349 175.547 176.000 -0.174 0.000 1.401 145 Q CA 0.545 56.245 55.803 -0.173 0.000 0.943 145 Q CB -0.908 27.748 28.738 -0.136 0.000 1.177 145 Q HN 0.323 nan 8.270 nan 0.000 0.394 146 K N 1.015 121.285 120.400 -0.217 0.000 2.219 146 K HA 0.091 4.411 4.320 -0.000 0.000 0.258 146 K C 0.153 176.689 176.600 -0.107 0.000 1.008 146 K CA -0.470 55.685 56.287 -0.220 0.000 0.928 146 K CB 0.437 32.714 32.500 -0.372 0.000 0.983 146 K HN 0.152 nan 8.250 nan 0.000 0.484 147 D N 2.341 122.694 120.400 -0.077 0.000 2.363 147 D HA -0.025 4.615 4.640 -0.000 0.000 0.263 147 D C 0.945 177.255 176.300 0.017 0.000 1.258 147 D CA 0.162 54.145 54.000 -0.028 0.000 0.907 147 D CB 0.326 41.112 40.800 -0.024 0.000 1.107 147 D HN 0.353 nan 8.370 nan 0.000 0.495 148 L N 2.888 124.135 121.223 0.041 0.000 2.275 148 L HA -0.140 4.200 4.340 -0.000 0.000 0.215 148 L C 2.073 178.984 176.870 0.068 0.000 1.119 148 L CA 0.560 55.456 54.840 0.093 0.000 0.790 148 L CB -0.190 41.953 42.059 0.139 0.000 0.919 148 L HN 0.422 nan 8.230 nan 0.000 0.443 149 Q N 0.063 119.887 119.800 0.039 0.000 2.167 149 Q HA -0.185 4.155 4.340 -0.000 0.000 0.202 149 Q C 2.267 178.284 176.000 0.028 0.000 0.970 149 Q CA 1.507 57.324 55.803 0.023 0.000 0.855 149 Q CB -0.030 28.714 28.738 0.011 0.000 0.911 149 Q HN 0.301 nan 8.270 nan 0.000 0.438 150 E N -0.380 119.844 120.200 0.039 0.000 2.107 150 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 150 E C 1.706 178.365 176.600 0.099 0.000 0.982 150 E CA 1.154 57.585 56.400 0.051 0.000 0.809 150 E CB -0.117 29.604 29.700 0.036 0.000 0.756 150 E HN 0.533 nan 8.360 nan 0.000 0.459 151 E N -0.200 120.076 120.200 0.127 0.000 2.153 151 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 151 E C 1.996 178.707 176.600 0.185 0.000 0.988 151 E CA 1.407 57.938 56.400 0.217 0.000 0.811 151 E CB -0.263 29.586 29.700 0.249 0.000 0.746 151 E HN 0.305 nan 8.360 nan 0.000 0.466 152 M N 0.540 120.182 119.600 0.070 0.000 2.159 152 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 152 M C 1.562 177.829 176.300 -0.055 0.000 1.063 152 M CA 1.129 56.410 55.300 -0.031 0.000 1.110 152 M CB -0.926 31.637 32.600 -0.062 0.000 1.374 152 M HN 0.167 nan 8.290 nan 0.000 0.411 153 N N -0.288 118.417 118.700 0.008 0.000 2.142 153 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 153 N C 1.669 177.202 175.510 0.039 0.000 1.023 153 N CA 1.112 54.164 53.050 0.003 0.000 0.852 153 N CB -0.668 37.839 38.487 0.032 0.000 0.998 153 N HN 0.379 nan 8.380 nan 0.000 0.424 154 Y N 1.548 121.836 120.300 -0.020 0.000 2.089 154 Y HA -0.149 4.401 4.550 -0.000 0.000 0.282 154 Y C 2.307 178.201 175.900 -0.011 0.000 1.139 154 Y CA 1.190 59.291 58.100 0.002 0.000 1.123 154 Y CB -0.708 37.781 38.460 0.049 0.000 0.980 154 Y HN -0.078 nan 8.280 nan 0.000 0.493 155 I N 0.479 121.005 120.570 -0.074 0.000 2.454 155 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 155 I C 2.175 178.073 176.117 -0.366 0.000 1.156 155 I CA 1.206 62.361 61.300 -0.242 0.000 1.433 155 I CB -0.626 37.326 38.000 -0.080 0.000 1.082 155 I HN 0.399 nan 8.210 nan 0.000 0.432 156 I N 0.016 120.379 120.570 -0.346 0.000 2.286 156 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 156 I C 2.502 178.513 176.117 -0.177 0.000 1.115 156 I CA 1.286 62.341 61.300 -0.409 0.000 1.392 156 I CB -0.702 37.081 38.000 -0.360 0.000 1.065 156 I HN 0.268 nan 8.210 nan 0.000 0.418 157 A N 1.179 123.899 122.820 -0.166 0.000 1.897 157 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 157 A C 2.216 179.700 177.584 -0.167 0.000 1.181 157 A CA 1.013 52.978 52.037 -0.120 0.000 0.620 157 A CB -0.459 18.484 19.000 -0.095 0.000 0.821 157 A HN 0.245 nan 8.150 nan 0.000 0.443 158 I N 0.267 120.666 120.570 -0.285 0.000 2.163 158 I HA -0.253 3.916 4.170 -0.000 0.000 0.243 158 I C 2.423 178.406 176.117 -0.223 0.000 1.085 158 I CA 1.482 62.621 61.300 -0.268 0.000 1.347 158 I CB -1.181 36.612 38.000 -0.346 0.000 1.044 158 I HN 0.310 nan 8.210 nan 0.000 0.408 159 I N 0.574 120.970 120.570 -0.290 0.000 2.286 159 I HA -0.268 3.902 4.170 -0.000 0.000 0.248 159 I C 2.388 178.401 176.117 -0.175 0.000 1.115 159 I CA 1.210 62.305 61.300 -0.343 0.000 1.392 159 I CB -0.358 37.320 38.000 -0.538 0.000 1.065 159 I HN 0.261 nan 8.210 nan 0.000 0.418 160 E N 0.698 120.848 120.200 -0.083 0.000 2.153 160 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 160 E C 2.323 178.895 176.600 -0.046 0.000 0.988 160 E CA 1.522 57.896 56.400 -0.043 0.000 0.811 160 E CB -0.064 29.633 29.700 -0.005 0.000 0.746 160 E HN 0.634 nan 8.360 nan 0.000 0.466 161 E N 0.789 120.953 120.200 -0.059 0.000 2.230 161 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 161 E C 0.867 177.447 176.600 -0.034 0.000 0.987 161 E CA 0.611 56.987 56.400 -0.040 0.000 0.841 161 E CB -0.068 29.607 29.700 -0.043 0.000 0.783 161 E HN 0.240 nan 8.360 nan 0.000 0.481 162 Q N -0.348 119.417 119.800 -0.058 0.000 3.048 162 Q HA 0.160 4.500 4.340 -0.000 0.000 0.337 162 Q C -2.186 173.778 176.000 -0.060 0.000 0.845 162 Q CA -1.351 54.426 55.803 -0.043 0.000 0.942 162 Q CB 1.983 30.700 28.738 -0.036 0.000 1.454 162 Q HN 0.286 nan 8.270 nan 0.000 0.392 163 P HA -0.141 nan 4.420 nan 0.000 0.231 163 P C 0.418 177.842 177.300 0.207 0.000 1.158 163 P CA 0.871 64.044 63.100 0.123 0.000 0.763 163 P CB 0.439 32.217 31.700 0.130 0.000 0.805 164 K N -0.611 119.809 120.400 0.034 0.000 2.358 164 K HA 0.113 4.433 4.320 -0.000 0.000 0.197 164 K C 0.691 177.120 176.600 -0.285 0.000 1.025 164 K CA -0.261 55.986 56.287 -0.067 0.000 1.104 164 K CB -0.133 32.401 32.500 0.057 0.000 0.855 164 K HN 0.134 nan 8.250 nan 0.000 0.531 165 N N 0.640 119.219 118.700 -0.203 0.000 2.458 165 N HA 0.001 4.741 4.740 -0.000 0.000 0.270 165 N C 0.559 175.961 175.510 -0.181 0.000 1.102 165 N CA 0.157 53.132 53.050 -0.124 0.000 0.967 165 N CB 0.542 39.001 38.487 -0.047 0.000 1.078 165 N HN -0.060 nan 8.380 nan 0.000 0.471 166 Y N 2.590 122.878 120.300 -0.020 0.000 2.200 166 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 166 Y C 2.118 178.044 175.900 0.043 0.000 1.137 166 Y CA 1.316 59.459 58.100 0.071 0.000 1.163 166 Y CB 0.127 38.657 38.460 0.117 0.000 0.988 166 Y HN 0.577 nan 8.280 nan 0.000 0.518 167 Q N -0.291 119.585 119.800 0.127 0.000 2.124 167 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 167 Q C 2.530 178.257 176.000 -0.455 0.000 0.977 167 Q CA 1.957 57.705 55.803 -0.091 0.000 0.850 167 Q CB -0.891 27.790 28.738 -0.094 0.000 0.901 167 Q HN 0.549 nan 8.270 nan 0.000 0.429 168 V N -3.346 116.263 119.914 -0.507 0.000 2.427 168 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 168 V C 1.579 177.380 176.094 -0.489 0.000 1.051 168 V CA 1.346 63.220 62.300 -0.711 0.000 1.048 168 V CB -0.982 30.484 31.823 -0.595 0.000 0.666 168 V HN 0.349 nan 8.190 nan 0.000 0.456 169 W N 0.257 121.389 121.300 -0.280 0.000 2.436 169 W HA 0.032 4.692 4.660 -0.000 0.000 0.284 169 W C 2.666 179.085 176.519 -0.168 0.000 1.225 169 W CA 1.423 58.633 57.345 -0.226 0.000 1.271 169 W CB -0.492 28.883 29.460 -0.142 0.000 1.114 169 W HN 0.446 nan 8.180 nan 0.000 0.559 170 H N -1.432 117.655 119.070 0.029 0.000 2.357 170 H HA -0.218 4.338 4.556 -0.000 0.000 0.301 170 H C 2.090 177.340 175.328 -0.130 0.000 1.082 170 H CA 2.466 58.492 56.048 -0.037 0.000 1.342 170 H CB -0.544 29.215 29.762 -0.005 0.000 1.389 170 H HN 0.157 nan 8.280 nan 0.000 0.511 171 H N 0.304 119.133 119.070 -0.401 0.000 2.319 171 H HA -0.068 4.487 4.556 -0.000 0.000 0.299 171 H C 2.615 177.691 175.328 -0.420 0.000 1.092 171 H CA 2.065 57.837 56.048 -0.461 0.000 1.302 171 H CB -0.110 29.312 29.762 -0.566 0.000 1.373 171 H HN 0.255 nan 8.280 nan 0.000 0.497 172 R N 0.238 120.522 120.500 -0.360 0.000 2.096 172 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 172 R C 2.549 178.691 176.300 -0.263 0.000 1.127 172 R CA 1.587 57.474 56.100 -0.354 0.000 0.968 172 R CB -0.164 29.888 30.300 -0.413 0.000 0.861 172 R HN 0.328 nan 8.270 nan 0.000 0.440 173 R N 0.063 120.415 120.500 -0.247 0.000 2.081 173 R HA -0.097 4.242 4.340 -0.000 0.000 0.235 173 R C 2.044 178.080 176.300 -0.441 0.000 1.131 173 R CA 1.633 57.532 56.100 -0.336 0.000 0.960 173 R CB -0.221 29.754 30.300 -0.542 0.000 0.856 173 R HN 0.109 nan 8.270 nan 0.000 0.436 174 V N 1.513 121.064 119.914 -0.605 0.000 2.332 174 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 174 V C 2.404 178.001 176.094 -0.829 0.000 1.055 174 V CA 1.756 63.606 62.300 -0.750 0.000 1.038 174 V CB -0.415 30.838 31.823 -0.950 0.000 0.651 174 V HN 0.355 nan 8.190 nan 0.000 0.450 175 L N -0.510 120.299 121.223 -0.691 0.000 2.017 175 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 175 L C 2.484 179.309 176.870 -0.075 0.000 1.073 175 L CA 1.299 55.900 54.840 -0.400 0.000 0.745 175 L CB -0.669 41.203 42.059 -0.310 0.000 0.894 175 L HN 0.206 nan 8.230 nan 0.000 0.432 176 V N -0.203 119.707 119.914 -0.007 0.000 2.490 176 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 176 V C 2.332 178.633 176.094 0.345 0.000 1.061 176 V CA 1.688 64.094 62.300 0.177 0.000 1.064 176 V CB -0.488 31.528 31.823 0.320 0.000 0.670 176 V HN 0.458 nan 8.190 nan 0.000 0.461 177 E N -1.037 119.359 120.200 0.326 0.000 2.072 177 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 177 E C 2.129 178.962 176.600 0.389 0.000 0.985 177 E CA 1.512 58.149 56.400 0.396 0.000 0.801 177 E CB -0.167 29.688 29.700 0.257 0.000 0.750 177 E HN 0.643 nan 8.360 nan 0.000 0.452 178 W N 0.783 122.156 121.300 0.121 0.000 2.355 178 W HA -0.085 4.575 4.660 -0.000 0.000 0.309 178 W C 1.981 178.546 176.519 0.076 0.000 1.206 178 W CA 0.727 58.117 57.345 0.075 0.000 1.284 178 W CB -0.865 28.613 29.460 0.029 0.000 1.145 178 W HN 0.100 nan 8.180 nan 0.000 0.502 179 L N 0.425 121.840 121.223 0.319 0.000 2.395 179 L HA -0.053 4.287 4.340 -0.000 0.000 0.218 179 L C 1.167 178.144 176.870 0.177 0.000 1.130 179 L CA 0.677 55.632 54.840 0.191 0.000 0.826 179 L CB -0.618 41.514 42.059 0.123 0.000 0.941 179 L HN -0.146 nan 8.230 nan 0.000 0.451 180 K N 0.730 121.288 120.400 0.264 0.000 3.016 180 K HA -0.230 4.090 4.320 -0.000 0.000 0.262 180 K C -0.240 176.481 176.600 0.201 0.000 1.043 180 K CA 0.841 57.344 56.287 0.359 0.000 0.761 180 K CB -1.732 30.926 32.500 0.263 0.000 1.230 180 K HN 0.365 nan 8.250 nan 0.000 0.485 181 D N 0.253 120.655 120.400 0.004 0.000 2.440 181 D HA 0.242 4.882 4.640 -0.000 0.000 0.252 181 D C -1.789 174.301 176.300 -0.350 0.000 1.180 181 D CA -1.931 51.983 54.000 -0.144 0.000 0.894 181 D CB 1.274 42.044 40.800 -0.051 0.000 1.111 181 D HN -0.067 nan 8.370 nan 0.000 0.544 182 P HA 0.056 nan 4.420 nan 0.000 0.268 182 P C 0.908 178.024 177.300 -0.305 0.000 1.329 182 P CA -0.016 62.708 63.100 -0.628 0.000 0.899 182 P CB 0.289 31.279 31.700 -1.184 0.000 1.378 183 S N 0.359 115.933 115.700 -0.210 0.000 2.420 183 S HA -0.227 4.243 4.470 -0.000 0.000 0.237 183 S C 1.841 176.390 174.600 -0.085 0.000 1.023 183 S CA 1.168 59.294 58.200 -0.124 0.000 0.991 183 S CB -0.932 62.217 63.200 -0.085 0.000 0.792 183 S HN 0.279 nan 8.310 nan 0.000 0.488 184 Q N -0.060 119.694 119.800 -0.077 0.000 2.391 184 Q HA 0.109 4.449 4.340 -0.000 0.000 0.211 184 Q C 1.877 177.892 176.000 0.025 0.000 0.908 184 Q CA 0.339 56.124 55.803 -0.031 0.000 0.920 184 Q CB 0.015 28.725 28.738 -0.047 0.000 1.056 184 Q HN 0.463 nan 8.270 nan 0.000 0.523 185 E N 1.590 121.799 120.200 0.015 0.000 2.048 185 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 185 E C 2.060 178.724 176.600 0.107 0.000 1.021 185 E CA 1.176 57.649 56.400 0.122 0.000 0.825 185 E CB -0.469 29.270 29.700 0.065 0.000 0.756 185 E HN 0.357 nan 8.360 nan 0.000 0.454 186 L N 0.570 121.778 121.223 -0.026 0.000 2.079 186 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 186 L C 2.667 179.463 176.870 -0.123 0.000 1.081 186 L CA 1.573 56.345 54.840 -0.114 0.000 0.752 186 L CB -0.439 41.518 42.059 -0.169 0.000 0.896 186 L HN 0.231 nan 8.230 nan 0.000 0.433 187 E N 0.087 120.258 120.200 -0.048 0.000 2.107 187 E HA -0.238 4.112 4.350 -0.000 0.000 0.191 187 E C 2.170 178.778 176.600 0.013 0.000 0.982 187 E CA 0.831 57.211 56.400 -0.033 0.000 0.809 187 E CB -0.086 29.612 29.700 -0.003 0.000 0.756 187 E HN 0.354 nan 8.360 nan 0.000 0.459 188 F N 1.563 121.480 119.950 -0.056 0.000 2.102 188 F HA -0.146 4.380 4.527 -0.000 0.000 0.298 188 F C 1.870 177.655 175.800 -0.026 0.000 1.105 188 F CA 1.542 59.516 58.000 -0.044 0.000 1.239 188 F CB -0.296 38.679 39.000 -0.042 0.000 0.991 188 F HN 0.002 nan 8.300 nan 0.000 0.474 189 I N 0.498 120.943 120.570 -0.207 0.000 2.226 189 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 189 I C 2.684 178.607 176.117 -0.324 0.000 1.100 189 I CA 1.213 62.335 61.300 -0.297 0.000 1.374 189 I CB -0.983 36.960 38.000 -0.094 0.000 1.057 189 I HN 0.273 nan 8.210 nan 0.000 0.413 190 A N 0.379 123.049 122.820 -0.251 0.000 1.972 190 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 190 A C 1.924 179.438 177.584 -0.118 0.000 1.169 190 A CA 1.900 53.845 52.037 -0.153 0.000 0.635 190 A CB -0.485 18.438 19.000 -0.129 0.000 0.810 190 A HN 0.358 nan 8.150 nan 0.000 0.446 191 D N 0.057 120.353 120.400 -0.173 0.000 2.117 191 D HA -0.099 4.541 4.640 -0.000 0.000 0.198 191 D C 1.920 178.108 176.300 -0.186 0.000 0.982 191 D CA 0.910 54.822 54.000 -0.147 0.000 0.828 191 D CB -0.230 40.490 40.800 -0.133 0.000 0.967 191 D HN 0.331 nan 8.370 nan 0.000 0.464 192 I N 1.022 121.401 120.570 -0.320 0.000 2.179 192 I HA -0.177 3.992 4.170 -0.000 0.000 0.242 192 I C 2.454 178.478 176.117 -0.154 0.000 1.088 192 I CA 0.728 61.878 61.300 -0.249 0.000 1.357 192 I CB -0.958 36.868 38.000 -0.291 0.000 1.051 192 I HN 0.045 nan 8.210 nan 0.000 0.409 193 L N 0.440 121.544 121.223 -0.199 0.000 2.450 193 L HA -0.166 4.174 4.340 -0.000 0.000 0.224 193 L C 2.163 179.000 176.870 -0.055 0.000 1.149 193 L CA 0.705 55.446 54.840 -0.165 0.000 0.816 193 L CB -0.632 41.259 42.059 -0.279 0.000 0.932 193 L HN 0.409 nan 8.230 nan 0.000 0.449 194 N N -0.159 118.509 118.700 -0.052 0.000 2.416 194 N HA -0.122 4.618 4.740 -0.000 0.000 0.177 194 N C 1.571 177.075 175.510 -0.009 0.000 1.036 194 N CA 0.645 53.685 53.050 -0.016 0.000 0.901 194 N CB 0.322 38.798 38.487 -0.017 0.000 0.976 194 N HN 0.532 nan 8.380 nan 0.000 0.444 195 Q N -0.759 119.028 119.800 -0.020 0.000 2.339 195 Q HA 0.033 4.373 4.340 -0.000 0.000 0.205 195 Q C -0.442 175.567 176.000 0.014 0.000 0.925 195 Q CA 0.566 56.366 55.803 -0.004 0.000 0.898 195 Q CB 0.601 29.331 28.738 -0.012 0.000 1.013 195 Q HN 0.077 nan 8.270 nan 0.000 0.504 196 D N -0.834 119.575 120.400 0.015 0.000 2.337 196 D HA 0.254 4.894 4.640 -0.000 0.000 0.238 196 D C -0.342 175.994 176.300 0.061 0.000 1.331 196 D CA -0.226 53.801 54.000 0.045 0.000 0.967 196 D CB 0.901 41.733 40.800 0.054 0.000 1.382 196 D HN 0.050 nan 8.370 nan 0.000 0.549 197 A N 3.297 126.174 122.820 0.095 0.000 2.259 197 A HA -0.078 4.241 4.320 -0.000 0.000 0.212 197 A C 1.370 179.177 177.584 0.371 0.000 1.178 197 A CA 0.940 53.085 52.037 0.180 0.000 0.734 197 A CB -0.005 19.093 19.000 0.164 0.000 0.774 197 A HN 0.448 nan 8.150 nan 0.000 0.481 198 K N -0.224 120.343 120.400 0.278 0.000 2.469 198 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 198 K C 0.029 176.810 176.600 0.302 0.000 1.047 198 K CA -0.421 56.063 56.287 0.328 0.000 1.072 198 K CB 0.241 32.854 32.500 0.188 0.000 0.863 198 K HN 0.299 nan 8.250 nan 0.000 0.530 199 N N 1.509 120.333 118.700 0.207 0.000 2.417 199 N HA -0.120 4.620 4.740 -0.000 0.000 0.272 199 N C 0.525 176.116 175.510 0.136 0.000 1.304 199 N CA 0.471 53.598 53.050 0.129 0.000 0.906 199 N CB 0.235 38.747 38.487 0.042 0.000 1.135 199 N HN 0.186 nan 8.380 nan 0.000 0.483 200 Y N 4.712 124.994 120.300 -0.029 0.000 2.165 200 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 200 Y C 2.105 177.821 175.900 -0.306 0.000 1.155 200 Y CA 1.736 59.765 58.100 -0.119 0.000 1.164 200 Y CB 0.032 38.351 38.460 -0.235 0.000 0.978 200 Y HN 0.713 nan 8.280 nan 0.000 0.513 201 H N -1.249 117.662 119.070 -0.265 0.000 2.353 201 H HA -0.147 4.409 4.556 -0.000 0.000 0.300 201 H C 2.337 176.977 175.328 -1.146 0.000 1.090 201 H CA 1.246 56.815 56.048 -0.798 0.000 1.327 201 H CB -0.659 28.288 29.762 -1.358 0.000 1.383 201 H HN 0.487 nan 8.280 nan 0.000 0.508 202 A N 0.930 123.227 122.820 -0.871 0.000 1.877 202 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 202 A C 2.306 179.611 177.584 -0.465 0.000 1.186 202 A CA 1.344 52.923 52.037 -0.762 0.000 0.620 202 A CB -1.214 17.501 19.000 -0.474 0.000 0.822 202 A HN 0.442 nan 8.150 nan 0.000 0.443 203 W N -0.290 120.834 121.300 -0.293 0.000 2.363 203 W HA -0.150 4.509 4.660 -0.000 0.000 0.296 203 W C 2.660 178.998 176.519 -0.302 0.000 1.212 203 W CA 1.432 58.616 57.345 -0.268 0.000 1.260 203 W CB -0.177 29.087 29.460 -0.326 0.000 1.131 203 W HN 0.551 nan 8.180 nan 0.000 0.530 204 Q N -0.384 119.330 119.800 -0.143 0.000 2.084 204 Q HA -0.300 4.040 4.340 -0.000 0.000 0.202 204 Q C 2.094 178.105 176.000 0.020 0.000 0.978 204 Q CA 2.091 57.824 55.803 -0.116 0.000 0.844 204 Q CB -0.452 28.219 28.738 -0.112 0.000 0.898 204 Q HN 0.385 nan 8.270 nan 0.000 0.426 205 H N 0.095 119.107 119.070 -0.096 0.000 2.353 205 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 205 H C 2.100 177.545 175.328 0.194 0.000 1.090 205 H CA 1.981 58.095 56.048 0.110 0.000 1.327 205 H CB 0.089 29.933 29.762 0.138 0.000 1.383 205 H HN 0.165 nan 8.280 nan 0.000 0.508 206 R N 0.064 120.604 120.500 0.068 0.000 2.081 206 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 206 R C 2.271 178.559 176.300 -0.020 0.000 1.131 206 R CA 1.879 57.979 56.100 0.001 0.000 0.960 206 R CB -0.009 30.265 30.300 -0.044 0.000 0.856 206 R HN 0.516 nan 8.270 nan 0.000 0.436 207 Q N -1.104 118.660 119.800 -0.061 0.000 2.167 207 Q HA -0.220 4.119 4.340 -0.000 0.000 0.202 207 Q C 1.687 177.706 176.000 0.032 0.000 0.970 207 Q CA 1.573 57.268 55.803 -0.180 0.000 0.855 207 Q CB -0.196 28.167 28.738 -0.624 0.000 0.911 207 Q HN 0.479 nan 8.270 nan 0.000 0.438 208 W N 0.702 121.948 121.300 -0.091 0.000 2.379 208 W HA -0.179 4.481 4.660 -0.000 0.000 0.307 208 W C 1.822 178.318 176.519 -0.037 0.000 1.200 208 W CA 1.176 58.495 57.345 -0.043 0.000 1.297 208 W CB -0.372 29.052 29.460 -0.061 0.000 1.140 208 W HN -0.198 nan 8.180 nan 0.000 0.507 209 V N 1.521 121.296 119.914 -0.231 0.000 2.261 209 V HA -0.344 3.776 4.120 -0.000 0.000 0.246 209 V C 2.313 178.221 176.094 -0.309 0.000 1.047 209 V CA 2.296 64.365 62.300 -0.384 0.000 1.015 209 V CB -0.976 30.732 31.823 -0.192 0.000 0.642 209 V HN 0.227 nan 8.190 nan 0.000 0.446 210 I N -0.459 119.931 120.570 -0.300 0.000 2.208 210 I HA -0.341 3.829 4.170 -0.000 0.000 0.245 210 I C 2.632 178.318 176.117 -0.718 0.000 1.097 210 I CA 2.001 62.993 61.300 -0.512 0.000 1.363 210 I CB -0.297 37.388 38.000 -0.526 0.000 1.051 210 I HN 0.380 nan 8.210 nan 0.000 0.413 211 Q N 0.644 120.175 119.800 -0.448 0.000 2.049 211 Q HA -0.251 4.089 4.340 -0.000 0.000 0.198 211 Q C 2.077 177.930 176.000 -0.246 0.000 0.971 211 Q CA 1.497 57.176 55.803 -0.207 0.000 0.833 211 Q CB 0.064 28.864 28.738 0.104 0.000 0.896 211 Q HN 0.252 nan 8.270 nan 0.000 0.434 212 E N -0.479 119.430 120.200 -0.484 0.000 2.110 212 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 212 E C 0.323 176.444 176.600 -0.798 0.000 0.988 212 E CA 1.255 57.226 56.400 -0.714 0.000 0.804 212 E CB 0.018 28.962 29.700 -1.261 0.000 0.745 212 E HN 0.427 nan 8.360 nan 0.000 0.458 213 F N 0.148 119.875 119.950 -0.373 0.000 2.668 213 F HA 0.289 4.815 4.527 -0.000 0.000 0.301 213 F C -0.071 175.609 175.800 -0.199 0.000 1.106 213 F CA -0.071 57.781 58.000 -0.247 0.000 1.289 213 F CB -0.090 38.760 39.000 -0.250 0.000 1.006 213 F HN -0.125 nan 8.300 nan 0.000 0.535 214 R N 0.655 121.087 120.500 -0.113 0.000 3.022 214 R HA -0.226 4.113 4.340 -0.000 0.000 0.248 214 R C -1.659 174.556 176.300 -0.141 0.000 0.874 214 R CA 0.580 56.636 56.100 -0.073 0.000 0.626 214 R CB -2.567 27.820 30.300 0.145 0.000 1.255 214 R HN 0.524 nan 8.270 nan 0.000 0.496 215 L N 1.460 122.440 121.223 -0.405 0.000 3.047 215 L HA 0.303 4.643 4.340 -0.000 0.000 0.242 215 L C 0.503 177.210 176.870 -0.270 0.000 1.315 215 L CA -0.663 54.029 54.840 -0.246 0.000 1.042 215 L CB -0.151 41.783 42.059 -0.209 0.000 1.420 215 L HN 0.443 nan 8.230 nan 0.000 0.517 216 W N -0.700 120.586 121.300 -0.024 0.000 2.658 216 W HA -0.013 4.647 4.660 -0.000 0.000 0.263 216 W C 1.809 178.310 176.519 -0.031 0.000 1.274 216 W CA -0.193 57.129 57.345 -0.037 0.000 1.343 216 W CB -0.057 29.354 29.460 -0.081 0.000 1.106 216 W HN 0.303 nan 8.180 nan 0.000 0.615 217 D N 0.844 121.347 120.400 0.172 0.000 2.191 217 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 217 D C 1.117 177.458 176.300 0.068 0.000 1.007 217 D CA 1.665 55.721 54.000 0.094 0.000 0.865 217 D CB -0.538 40.295 40.800 0.055 0.000 0.929 217 D HN 0.245 nan 8.370 nan 0.000 0.447 218 N N -0.806 117.928 118.700 0.058 0.000 2.184 218 N HA 0.021 4.761 4.740 -0.000 0.000 0.206 218 N C 1.070 176.636 175.510 0.093 0.000 1.151 218 N CA -0.040 53.044 53.050 0.056 0.000 0.878 218 N CB 0.690 39.196 38.487 0.031 0.000 1.014 218 N HN 0.018 nan 8.380 nan 0.000 0.512 219 E N 0.775 121.045 120.200 0.117 0.000 2.072 219 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 219 E C 1.554 178.269 176.600 0.192 0.000 0.985 219 E CA 0.694 57.204 56.400 0.184 0.000 0.801 219 E CB -0.140 29.688 29.700 0.214 0.000 0.750 219 E HN 0.196 nan 8.360 nan 0.000 0.452 220 L N 0.855 122.147 121.223 0.114 0.000 2.191 220 L HA -0.138 4.201 4.340 -0.000 0.000 0.212 220 L C 2.239 179.110 176.870 0.003 0.000 1.103 220 L CA 1.865 56.723 54.840 0.031 0.000 0.769 220 L CB -0.499 41.544 42.059 -0.027 0.000 0.908 220 L HN 0.264 nan 8.230 nan 0.000 0.438 221 Q N -2.195 117.632 119.800 0.045 0.000 2.137 221 Q HA -0.239 4.101 4.340 -0.000 0.000 0.198 221 Q C 2.165 178.209 176.000 0.074 0.000 0.960 221 Q CA 1.336 57.160 55.803 0.035 0.000 0.847 221 Q CB -0.246 28.521 28.738 0.048 0.000 0.915 221 Q HN 0.623 nan 8.270 nan 0.000 0.448 222 Y N 0.327 120.631 120.300 0.007 0.000 2.200 222 Y HA -0.193 4.356 4.550 -0.000 0.000 0.290 222 Y C 1.947 177.865 175.900 0.029 0.000 1.137 222 Y CA 1.284 59.400 58.100 0.025 0.000 1.163 222 Y CB -0.321 38.169 38.460 0.049 0.000 0.988 222 Y HN -0.087 nan 8.280 nan 0.000 0.518 223 V N 0.569 120.484 119.914 0.002 0.000 2.295 223 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 223 V C 2.075 178.042 176.094 -0.212 0.000 1.049 223 V CA 2.298 64.522 62.300 -0.127 0.000 1.024 223 V CB -0.625 31.148 31.823 -0.083 0.000 0.648 223 V HN 0.392 nan 8.190 nan 0.000 0.447 224 D N -0.733 119.572 120.400 -0.158 0.000 2.144 224 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 224 D C 2.167 178.404 176.300 -0.106 0.000 0.984 224 D CA 1.401 55.326 54.000 -0.125 0.000 0.834 224 D CB -0.169 40.575 40.800 -0.092 0.000 0.955 224 D HN 0.553 nan 8.370 nan 0.000 0.465 225 Q N 0.282 120.008 119.800 -0.124 0.000 2.079 225 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 225 Q C 2.355 178.258 176.000 -0.161 0.000 0.974 225 Q CA 0.775 56.507 55.803 -0.119 0.000 0.840 225 Q CB -0.054 28.619 28.738 -0.109 0.000 0.898 225 Q HN 0.290 nan 8.270 nan 0.000 0.430 226 L N 0.442 121.508 121.223 -0.262 0.000 2.156 226 L HA -0.125 4.214 4.340 -0.000 0.000 0.208 226 L C 2.359 179.136 176.870 -0.155 0.000 1.095 226 L CA 0.478 55.187 54.840 -0.219 0.000 0.770 226 L CB -0.208 41.689 42.059 -0.270 0.000 0.914 226 L HN 0.307 nan 8.230 nan 0.000 0.439 227 L N -0.668 120.437 121.223 -0.197 0.000 2.275 227 L HA -0.177 4.163 4.340 -0.000 0.000 0.215 227 L C 2.704 179.517 176.870 -0.094 0.000 1.119 227 L CA 0.720 55.440 54.840 -0.199 0.000 0.790 227 L CB -0.345 41.516 42.059 -0.330 0.000 0.919 227 L HN 0.079 nan 8.230 nan 0.000 0.443 228 K N -0.530 119.826 120.400 -0.073 0.000 2.116 228 K HA -0.068 4.252 4.320 -0.000 0.000 0.203 228 K C 1.832 178.417 176.600 -0.024 0.000 1.052 228 K CA 0.796 57.060 56.287 -0.037 0.000 0.952 228 K CB -0.134 32.349 32.500 -0.029 0.000 0.729 228 K HN 0.480 nan 8.250 nan 0.000 0.446 229 E N 0.109 120.289 120.200 -0.034 0.000 2.106 229 E HA -0.103 4.247 4.350 -0.000 0.000 0.192 229 E C 0.171 176.773 176.600 0.003 0.000 0.984 229 E CA 1.202 57.593 56.400 -0.016 0.000 0.806 229 E CB 0.185 29.870 29.700 -0.024 0.000 0.750 229 E HN 0.251 nan 8.360 nan 0.000 0.458 230 D N -0.709 119.693 120.400 0.003 0.000 2.362 230 D HA -0.018 4.622 4.640 -0.000 0.000 0.232 230 D C -0.056 176.276 176.300 0.052 0.000 1.329 230 D CA -0.178 53.843 54.000 0.035 0.000 0.944 230 D CB 1.026 41.853 40.800 0.045 0.000 1.471 230 D HN -0.119 nan 8.370 nan 0.000 0.533 231 V N 4.325 124.286 119.914 0.079 0.000 3.026 231 V HA -0.028 4.092 4.120 -0.000 0.000 0.265 231 V C 1.682 177.957 176.094 0.303 0.000 1.121 231 V CA 1.523 63.923 62.300 0.167 0.000 1.142 231 V CB -0.336 31.580 31.823 0.155 0.000 0.730 231 V HN 0.450 nan 8.190 nan 0.000 0.503 232 R N 0.271 120.882 120.500 0.186 0.000 2.317 232 R HA 0.114 4.453 4.340 -0.000 0.000 0.208 232 R C 0.721 177.117 176.300 0.161 0.000 0.914 232 R CA -0.171 56.026 56.100 0.162 0.000 1.060 232 R CB -0.151 30.214 30.300 0.109 0.000 1.015 232 R HN 0.378 nan 8.270 nan 0.000 0.498 233 N N 1.704 120.503 118.700 0.165 0.000 2.400 233 N HA -0.072 4.668 4.740 -0.000 0.000 0.267 233 N C 0.450 176.053 175.510 0.155 0.000 1.208 233 N CA 0.267 53.386 53.050 0.116 0.000 0.951 233 N CB 0.621 39.148 38.487 0.066 0.000 1.227 233 N HN 0.027 nan 8.380 nan 0.000 0.488 234 N N 1.934 120.697 118.700 0.105 0.000 2.289 234 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 234 N C 1.068 176.558 175.510 -0.033 0.000 1.016 234 N CA 1.200 54.299 53.050 0.083 0.000 0.872 234 N CB 0.252 38.751 38.487 0.019 0.000 0.973 234 N HN 0.381 nan 8.380 nan 0.000 0.433 235 S N -1.058 114.531 115.700 -0.184 0.000 2.383 235 S HA -0.048 4.422 4.470 -0.000 0.000 0.227 235 S C 1.934 176.050 174.600 -0.807 0.000 1.026 235 S CA 0.875 58.731 58.200 -0.573 0.000 0.981 235 S CB -0.150 62.582 63.200 -0.779 0.000 0.818 235 S HN 0.182 nan 8.310 nan 0.000 0.472 236 V N -0.169 119.428 119.914 -0.528 0.000 2.453 236 V HA -0.115 4.005 4.120 -0.000 0.000 0.247 236 V C 1.809 177.674 176.094 -0.382 0.000 1.048 236 V CA 1.213 63.213 62.300 -0.500 0.000 1.049 236 V CB -0.754 30.874 31.823 -0.325 0.000 0.672 236 V HN 0.571 nan 8.190 nan 0.000 0.457 237 W N 0.558 121.713 121.300 -0.241 0.000 2.402 237 W HA -0.124 4.536 4.660 -0.000 0.000 0.286 237 W C 2.477 178.921 176.519 -0.126 0.000 1.221 237 W CA 1.584 58.801 57.345 -0.214 0.000 1.257 237 W CB -0.478 28.881 29.460 -0.168 0.000 1.120 237 W HN 0.304 nan 8.180 nan 0.000 0.551 238 N N 0.136 118.867 118.700 0.051 0.000 2.142 238 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 238 N C 1.746 177.304 175.510 0.081 0.000 1.023 238 N CA 1.623 54.702 53.050 0.049 0.000 0.852 238 N CB -0.293 38.133 38.487 -0.103 0.000 0.998 238 N HN -0.003 nan 8.380 nan 0.000 0.424 239 Q N 0.830 120.564 119.800 -0.110 0.000 2.084 239 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 239 Q C 2.091 178.226 176.000 0.225 0.000 0.978 239 Q CA 1.429 57.258 55.803 0.043 0.000 0.844 239 Q CB -0.256 28.410 28.738 -0.121 0.000 0.898 239 Q HN 0.321 nan 8.270 nan 0.000 0.426 240 R N -0.925 119.615 120.500 0.067 0.000 2.083 240 R HA -0.217 4.123 4.340 -0.000 0.000 0.237 240 R C 2.364 178.823 176.300 0.265 0.000 1.137 240 R CA 1.751 57.881 56.100 0.050 0.000 0.951 240 R CB -0.538 29.629 30.300 -0.222 0.000 0.851 240 R HN 0.520 nan 8.270 nan 0.000 0.434 241 H N -0.364 118.920 119.070 0.358 0.000 2.423 241 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 241 H C 1.782 177.343 175.328 0.389 0.000 1.075 241 H CA 1.706 58.070 56.048 0.527 0.000 1.342 241 H CB -0.181 29.897 29.762 0.527 0.000 1.395 241 H HN 0.261 nan 8.280 nan 0.000 0.530 242 F N 0.977 121.122 119.950 0.325 0.000 2.113 242 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 242 F C 2.271 178.207 175.800 0.228 0.000 1.103 242 F CA 1.308 59.474 58.000 0.276 0.000 1.248 242 F CB -0.746 38.409 39.000 0.257 0.000 0.999 242 F HN -0.045 nan 8.300 nan 0.000 0.475 243 V N 1.090 121.078 119.914 0.123 0.000 2.244 243 V HA -0.307 3.813 4.120 -0.000 0.000 0.244 243 V C 2.510 178.462 176.094 -0.235 0.000 1.042 243 V CA 2.276 64.581 62.300 0.009 0.000 1.006 243 V CB -0.671 31.248 31.823 0.161 0.000 0.641 243 V HN 0.368 nan 8.190 nan 0.000 0.446 244 I N 1.197 121.651 120.570 -0.194 0.000 2.163 244 I HA -0.255 3.915 4.170 -0.000 0.000 0.243 244 I C 2.607 178.425 176.117 -0.498 0.000 1.085 244 I CA 2.064 63.132 61.300 -0.386 0.000 1.347 244 I CB -0.570 37.140 38.000 -0.483 0.000 1.044 244 I HN 0.494 nan 8.210 nan 0.000 0.408 245 S N 0.181 115.642 115.700 -0.399 0.000 2.507 245 S HA -0.066 4.403 4.470 -0.000 0.000 0.235 245 S C 1.452 175.849 174.600 -0.338 0.000 0.988 245 S CA 0.794 58.813 58.200 -0.301 0.000 0.944 245 S CB -0.366 62.719 63.200 -0.191 0.000 0.762 245 S HN 0.442 nan 8.310 nan 0.000 0.526 246 N N 1.042 119.424 118.700 -0.531 0.000 2.236 246 N HA 0.119 4.859 4.740 -0.000 0.000 0.196 246 N C 1.088 176.027 175.510 -0.951 0.000 1.114 246 N CA 1.068 53.657 53.050 -0.768 0.000 0.859 246 N CB 0.885 38.669 38.487 -1.171 0.000 0.982 246 N HN 0.801 nan 8.380 nan 0.000 0.493 247 T N -2.659 111.464 114.554 -0.719 0.000 3.066 247 T HA -0.005 4.345 4.350 -0.000 0.000 0.176 247 T C 1.956 176.423 174.700 -0.389 0.000 0.826 247 T CA 0.912 62.656 62.100 -0.595 0.000 1.280 247 T CB -0.714 67.857 68.868 -0.495 0.000 2.214 247 T HN 0.002 nan 8.240 nan 0.000 0.399 248 T N -0.264 114.090 114.554 -0.335 0.000 2.821 248 T HA 0.385 4.734 4.350 -0.000 0.000 0.267 248 T C 1.525 176.064 174.700 -0.269 0.000 1.046 248 T CA 1.187 63.127 62.100 -0.267 0.000 1.139 248 T CB -1.417 67.303 68.868 -0.247 0.000 0.871 248 T HN 1.793 nan 8.240 nan 0.000 0.454 249 G N 0.164 108.748 108.800 -0.359 0.000 2.728 249 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.294 249 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.294 249 G C -0.203 174.473 174.900 -0.373 0.000 1.342 249 G CA -0.135 44.790 45.100 -0.292 0.000 0.866 249 G HN 0.368 nan 8.290 nan 0.000 0.534 250 Y N 0.436 120.680 120.300 -0.093 0.000 2.481 250 Y HA 0.262 4.812 4.550 -0.000 0.000 0.247 250 Y C 2.761 178.641 175.900 -0.033 0.000 1.151 250 Y CA 0.961 59.023 58.100 -0.064 0.000 1.238 250 Y CB 0.696 39.117 38.460 -0.065 0.000 1.179 250 Y HN 0.739 nan 8.280 nan 0.000 0.524 251 S N -1.092 114.658 115.700 0.082 0.000 2.474 251 S HA -0.126 4.343 4.470 -0.000 0.000 0.235 251 S C 0.599 175.220 174.600 0.034 0.000 0.997 251 S CA 0.594 58.829 58.200 0.058 0.000 0.949 251 S CB -0.279 62.939 63.200 0.029 0.000 0.766 251 S HN 0.298 nan 8.310 nan 0.000 0.517 252 D N 1.940 122.344 120.400 0.006 0.000 2.352 252 D HA 0.186 4.826 4.640 -0.000 0.000 0.245 252 D C 1.192 177.503 176.300 0.019 0.000 1.224 252 D CA -0.388 53.608 54.000 -0.006 0.000 0.879 252 D CB 0.501 41.275 40.800 -0.043 0.000 1.057 252 D HN 0.099 nan 8.370 nan 0.000 0.491 253 R N 3.136 123.657 120.500 0.035 0.000 2.154 253 R HA -0.219 4.121 4.340 -0.000 0.000 0.248 253 R C 1.679 178.002 176.300 0.039 0.000 1.155 253 R CA 1.469 57.601 56.100 0.053 0.000 0.979 253 R CB -0.415 29.918 30.300 0.054 0.000 0.869 253 R HN 0.507 nan 8.270 nan 0.000 0.452 254 A N 0.616 123.446 122.820 0.017 0.000 1.968 254 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 254 A C 2.416 180.002 177.584 0.004 0.000 1.169 254 A CA 1.077 53.120 52.037 0.009 0.000 0.638 254 A CB -0.208 18.789 19.000 -0.005 0.000 0.812 254 A HN 0.105 nan 8.150 nan 0.000 0.446 255 V N -0.378 119.529 119.914 -0.011 0.000 2.323 255 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 255 V C 2.430 178.546 176.094 0.036 0.000 1.041 255 V CA 1.687 63.968 62.300 -0.031 0.000 1.025 255 V CB -0.786 30.970 31.823 -0.112 0.000 0.656 255 V HN 0.557 nan 8.190 nan 0.000 0.451 256 L N 0.867 122.138 121.223 0.080 0.000 2.013 256 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 256 L C 2.638 179.555 176.870 0.079 0.000 1.073 256 L CA 2.610 57.530 54.840 0.132 0.000 0.753 256 L CB -0.848 41.275 42.059 0.108 0.000 0.890 256 L HN 0.394 nan 8.230 nan 0.000 0.432 257 E N -0.434 119.799 120.200 0.055 0.000 2.077 257 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 257 E C 2.515 179.149 176.600 0.056 0.000 0.989 257 E CA 1.423 57.849 56.400 0.042 0.000 0.800 257 E CB -0.409 29.314 29.700 0.039 0.000 0.746 257 E HN 0.619 nan 8.360 nan 0.000 0.452 258 R N -0.215 120.319 120.500 0.057 0.000 2.083 258 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 258 R C 2.406 178.782 176.300 0.127 0.000 1.137 258 R CA 1.870 58.009 56.100 0.066 0.000 0.951 258 R CB -0.259 30.054 30.300 0.023 0.000 0.851 258 R HN 0.262 nan 8.270 nan 0.000 0.434 259 E N 0.149 120.443 120.200 0.156 0.000 2.047 259 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 259 E C 2.107 178.888 176.600 0.302 0.000 0.987 259 E CA 1.099 57.673 56.400 0.291 0.000 0.799 259 E CB -0.309 29.629 29.700 0.397 0.000 0.752 259 E HN 0.185 nan 8.360 nan 0.000 0.449 260 V N 1.354 121.357 119.914 0.149 0.000 2.407 260 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 260 V C 2.511 178.637 176.094 0.053 0.000 1.055 260 V CA 1.787 64.120 62.300 0.055 0.000 1.049 260 V CB -0.422 31.372 31.823 -0.048 0.000 0.662 260 V HN 0.190 nan 8.190 nan 0.000 0.455 261 Q N -0.725 119.120 119.800 0.075 0.000 2.119 261 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 261 Q C 2.014 178.068 176.000 0.091 0.000 0.972 261 Q CA 1.899 57.734 55.803 0.053 0.000 0.847 261 Q CB -0.602 28.169 28.738 0.056 0.000 0.903 261 Q HN 0.744 nan 8.270 nan 0.000 0.433 262 Y N 0.042 120.368 120.300 0.043 0.000 2.181 262 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 262 Y C 1.995 177.949 175.900 0.090 0.000 1.146 262 Y CA 2.181 60.314 58.100 0.056 0.000 1.164 262 Y CB -0.396 38.107 38.460 0.072 0.000 0.982 262 Y HN 0.122 nan 8.280 nan 0.000 0.515 263 T N 1.225 115.901 114.554 0.204 0.000 2.777 263 T HA -0.159 4.190 4.350 -0.000 0.000 0.266 263 T C 2.023 176.628 174.700 -0.159 0.000 1.040 263 T CA 1.682 63.849 62.100 0.111 0.000 1.141 263 T CB -0.547 68.454 68.868 0.222 0.000 0.868 263 T HN 0.309 nan 8.240 nan 0.000 0.444 264 L N 0.864 121.985 121.223 -0.171 0.000 2.127 264 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 264 L C 2.855 179.599 176.870 -0.210 0.000 1.089 264 L CA 1.049 55.740 54.840 -0.248 0.000 0.757 264 L CB -0.490 41.452 42.059 -0.195 0.000 0.899 264 L HN 0.167 nan 8.230 nan 0.000 0.434 265 E N -0.378 119.718 120.200 -0.173 0.000 2.106 265 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 265 E C 2.255 178.750 176.600 -0.175 0.000 0.984 265 E CA 1.068 57.371 56.400 -0.162 0.000 0.806 265 E CB -0.122 29.486 29.700 -0.154 0.000 0.750 265 E HN 0.391 nan 8.360 nan 0.000 0.458 266 M N 0.063 119.527 119.600 -0.227 0.000 2.200 266 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 266 M C 2.429 178.667 176.300 -0.103 0.000 1.066 266 M CA 0.881 56.093 55.300 -0.147 0.000 1.127 266 M CB -0.771 31.797 32.600 -0.054 0.000 1.379 266 M HN 0.068 nan 8.290 nan 0.000 0.420 267 I N 0.662 121.111 120.570 -0.202 0.000 2.286 267 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 267 I C 2.886 178.983 176.117 -0.033 0.000 1.115 267 I CA 1.696 62.867 61.300 -0.216 0.000 1.392 267 I CB -0.694 36.988 38.000 -0.530 0.000 1.065 267 I HN 0.333 nan 8.210 nan 0.000 0.418 268 K N 0.682 121.038 120.400 -0.073 0.000 2.147 268 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 268 K C 1.828 178.517 176.600 0.147 0.000 1.049 268 K CA 1.364 57.652 56.287 0.001 0.000 0.936 268 K CB -0.987 31.433 32.500 -0.133 0.000 0.722 268 K HN 0.154 nan 8.250 nan 0.000 0.446 269 L N -0.485 120.774 121.223 0.060 0.000 2.109 269 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 269 L C 0.515 177.441 176.870 0.092 0.000 1.086 269 L CA 1.054 55.934 54.840 0.067 0.000 0.760 269 L CB 0.538 42.611 42.059 0.022 0.000 0.910 269 L HN 0.162 nan 8.230 nan 0.000 0.437 270 V N 0.737 120.713 119.914 0.103 0.000 2.558 270 V HA 0.199 4.319 4.120 -0.000 0.000 0.261 270 V C -1.584 174.622 176.094 0.186 0.000 0.958 270 V CA -0.766 61.614 62.300 0.134 0.000 0.852 270 V CB 1.351 33.243 31.823 0.115 0.000 1.067 270 V HN 0.030 nan 8.190 nan 0.000 0.468 271 P HA -0.178 nan 4.420 nan 0.000 0.217 271 P C 0.538 178.136 177.300 0.495 0.000 1.148 271 P CA 1.223 64.550 63.100 0.378 0.000 0.828 271 P CB 0.293 32.208 31.700 0.358 0.000 0.783 272 H N 0.274 119.530 119.070 0.311 0.000 2.726 272 H HA 0.394 4.950 4.556 -0.000 0.000 0.244 272 H C -0.611 174.932 175.328 0.358 0.000 1.669 272 H CA -0.467 55.812 56.048 0.385 0.000 1.293 272 H CB -1.099 28.802 29.762 0.230 0.000 1.640 272 H HN -0.109 nan 8.280 nan 0.000 0.553 273 N N 2.385 121.196 118.700 0.183 0.000 2.594 273 N HA 0.018 4.758 4.740 -0.000 0.000 0.280 273 N C 0.545 175.853 175.510 -0.336 0.000 1.156 273 N CA -0.413 52.603 53.050 -0.056 0.000 0.831 273 N CB 0.943 39.421 38.487 -0.015 0.000 1.379 273 N HN 0.615 nan 8.380 nan 0.000 0.536 274 E N 1.312 121.066 120.200 -0.743 0.000 2.118 274 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 274 E C 0.719 177.051 176.600 -0.448 0.000 0.992 274 E CA 1.279 57.132 56.400 -0.912 0.000 0.804 274 E CB 0.323 29.589 29.700 -0.722 0.000 0.741 274 E HN 0.611 nan 8.360 nan 0.000 0.458 275 S N 0.283 115.738 115.700 -0.407 0.000 2.359 275 S HA -0.212 4.258 4.470 -0.000 0.000 0.224 275 S C 2.024 176.083 174.600 -0.902 0.000 1.035 275 S CA 1.165 59.060 58.200 -0.507 0.000 1.018 275 S CB -0.283 62.658 63.200 -0.433 0.000 0.876 275 S HN 0.475 nan 8.310 nan 0.000 0.448 276 A N 0.422 122.584 122.820 -1.097 0.000 1.877 276 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 276 A C 1.863 179.027 177.584 -0.699 0.000 1.186 276 A CA 1.353 52.592 52.037 -1.331 0.000 0.620 276 A CB -1.072 17.369 19.000 -0.933 0.000 0.822 276 A HN 0.674 nan 8.150 nan 0.000 0.443 277 W N 0.479 121.548 121.300 -0.384 0.000 2.363 277 W HA -0.103 4.557 4.660 -0.000 0.000 0.296 277 W C 2.103 178.568 176.519 -0.090 0.000 1.212 277 W CA 1.044 58.301 57.345 -0.147 0.000 1.260 277 W CB -0.228 29.173 29.460 -0.098 0.000 1.131 277 W HN 0.326 nan 8.180 nan 0.000 0.530 278 N N -0.841 117.859 118.700 0.001 0.000 2.244 278 N HA -0.209 4.530 4.740 -0.000 0.000 0.183 278 N C 1.386 176.891 175.510 -0.008 0.000 1.016 278 N CA 1.299 54.341 53.050 -0.015 0.000 0.866 278 N CB -1.001 37.442 38.487 -0.073 0.000 0.980 278 N HN 0.230 nan 8.380 nan 0.000 0.430 279 Y N 1.545 121.738 120.300 -0.178 0.000 2.133 279 Y HA -0.111 4.439 4.550 -0.000 0.000 0.287 279 Y C 2.276 178.157 175.900 -0.031 0.000 1.134 279 Y CA 0.955 59.011 58.100 -0.074 0.000 1.133 279 Y CB -0.620 37.821 38.460 -0.033 0.000 0.987 279 Y HN -0.049 nan 8.280 nan 0.000 0.502 280 L N 1.267 122.475 121.223 -0.025 0.000 2.013 280 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 280 L C 2.438 179.339 176.870 0.051 0.000 1.073 280 L CA 2.432 57.256 54.840 -0.027 0.000 0.753 280 L CB -0.980 41.070 42.059 -0.015 0.000 0.890 280 L HN 0.300 nan 8.230 nan 0.000 0.432 281 K N -1.145 119.345 120.400 0.150 0.000 2.097 281 K HA -0.086 4.234 4.320 -0.000 0.000 0.205 281 K C 1.990 178.512 176.600 -0.130 0.000 1.050 281 K CA 1.131 57.396 56.287 -0.036 0.000 0.938 281 K CB -0.524 31.864 32.500 -0.186 0.000 0.718 281 K HN 0.493 nan 8.250 nan 0.000 0.442 282 G N 2.073 110.780 108.800 -0.154 0.000 2.418 282 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.217 282 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.217 282 G C 1.451 176.191 174.900 -0.266 0.000 1.158 282 G CA 1.099 46.077 45.100 -0.203 0.000 0.771 282 G HN 0.533 nan 8.290 nan 0.000 0.545 283 I N -2.370 117.957 120.570 -0.406 0.000 3.564 283 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 283 I C 1.750 177.683 176.117 -0.307 0.000 1.289 283 I CA 0.597 61.585 61.300 -0.520 0.000 1.325 283 I CB 0.010 37.501 38.000 -0.848 0.000 1.039 283 I HN 0.100 nan 8.210 nan 0.000 0.474 284 L N 0.518 121.623 121.223 -0.196 0.000 2.685 284 L HA 0.094 4.434 4.340 -0.000 0.000 0.235 284 L C 2.619 179.483 176.870 -0.009 0.000 1.070 284 L CA 0.304 55.080 54.840 -0.107 0.000 0.888 284 L CB -0.250 41.725 42.059 -0.140 0.000 1.203 284 L HN 0.237 nan 8.230 nan 0.000 0.499 285 Q N 0.328 120.092 119.800 -0.059 0.000 2.152 285 Q HA -0.260 4.080 4.340 -0.000 0.000 0.206 285 Q C 0.853 176.851 176.000 -0.004 0.000 0.985 285 Q CA 2.155 57.931 55.803 -0.044 0.000 0.863 285 Q CB -0.327 28.360 28.738 -0.085 0.000 0.904 285 Q HN 0.350 nan 8.270 nan 0.000 0.422 286 D N 0.321 120.718 120.400 -0.005 0.000 2.289 286 D HA -0.041 4.599 4.640 -0.000 0.000 0.207 286 D C 1.878 178.203 176.300 0.042 0.000 0.966 286 D CA 0.576 54.584 54.000 0.013 0.000 0.868 286 D CB 0.057 40.861 40.800 0.006 0.000 0.943 286 D HN 0.357 nan 8.370 nan 0.000 0.514 287 R N 0.334 120.882 120.500 0.079 0.000 2.153 287 R HA 0.202 4.542 4.340 -0.000 0.000 0.218 287 R C 0.971 177.337 176.300 0.110 0.000 1.072 287 R CA 0.740 56.914 56.100 0.124 0.000 0.990 287 R CB -0.152 30.299 30.300 0.251 0.000 0.889 287 R HN 0.065 nan 8.270 nan 0.000 0.452 288 G N 1.394 110.272 108.800 0.130 0.000 3.199 288 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.680 288 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.680 288 G C 0.278 175.285 174.900 0.179 0.000 1.197 288 G CA -0.617 44.537 45.100 0.089 0.000 1.143 288 G HN 0.104 nan 8.290 nan 0.000 0.492 289 L N 1.529 122.850 121.223 0.163 0.000 2.127 289 L HA -0.135 4.205 4.340 -0.000 0.000 0.211 289 L C 3.038 180.043 176.870 0.225 0.000 1.089 289 L CA 2.162 57.146 54.840 0.241 0.000 0.757 289 L CB -0.401 41.724 42.059 0.111 0.000 0.899 289 L HN 0.852 nan 8.230 nan 0.000 0.434 290 S N -0.475 115.285 115.700 0.100 0.000 2.515 290 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 290 S C 1.765 176.356 174.600 -0.015 0.000 0.987 290 S CA 0.297 58.529 58.200 0.054 0.000 0.936 290 S CB -0.275 62.942 63.200 0.028 0.000 0.766 290 S HN 0.408 nan 8.310 nan 0.000 0.528 291 R N -0.017 120.409 120.500 -0.124 0.000 2.319 291 R HA 0.180 4.520 4.340 -0.000 0.000 0.204 291 R C -0.710 175.228 176.300 -0.603 0.000 0.954 291 R CA 0.257 56.138 56.100 -0.366 0.000 1.066 291 R CB -0.091 29.915 30.300 -0.491 0.000 0.991 291 R HN 0.505 nan 8.270 nan 0.000 0.486 292 Y N 0.065 120.383 120.300 0.031 0.000 2.658 292 Y HA 0.243 4.792 4.550 -0.000 0.000 0.362 292 Y C -1.610 174.305 175.900 0.025 0.000 1.017 292 Y CA -2.754 55.363 58.100 0.029 0.000 1.134 292 Y CB 0.956 39.439 38.460 0.039 0.000 1.144 292 Y HN -0.040 nan 8.280 nan 0.000 0.655 293 P HA -0.204 nan 4.420 nan 0.000 0.216 293 P C 0.610 177.952 177.300 0.071 0.000 1.150 293 P CA 1.607 64.749 63.100 0.070 0.000 0.843 293 P CB 0.560 32.282 31.700 0.037 0.000 0.787 294 N N -0.385 118.363 118.700 0.079 0.000 2.396 294 N HA -0.076 4.663 4.740 -0.000 0.000 0.180 294 N C 1.811 177.344 175.510 0.039 0.000 1.028 294 N CA 0.411 53.493 53.050 0.053 0.000 0.893 294 N CB -0.937 37.580 38.487 0.049 0.000 0.967 294 N HN 0.150 nan 8.380 nan 0.000 0.440 295 L N 0.965 122.226 121.223 0.063 0.000 2.005 295 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 295 L C 2.050 178.915 176.870 -0.009 0.000 1.072 295 L CA 1.135 55.983 54.840 0.012 0.000 0.744 295 L CB -0.943 41.143 42.059 0.045 0.000 0.895 295 L HN 0.046 nan 8.230 nan 0.000 0.433 296 L N 0.271 121.512 121.223 0.030 0.000 2.013 296 L HA -0.269 4.071 4.340 -0.000 0.000 0.212 296 L C 2.241 179.111 176.870 0.000 0.000 1.073 296 L CA 2.011 56.853 54.840 0.005 0.000 0.753 296 L CB -1.265 40.810 42.059 0.027 0.000 0.890 296 L HN 0.434 nan 8.230 nan 0.000 0.432 297 N N -0.648 118.062 118.700 0.017 0.000 2.188 297 N HA -0.170 4.570 4.740 -0.000 0.000 0.184 297 N C 1.811 177.321 175.510 0.000 0.000 1.018 297 N CA 1.409 54.469 53.050 0.016 0.000 0.858 297 N CB -0.208 38.292 38.487 0.022 0.000 0.989 297 N HN 0.609 nan 8.380 nan 0.000 0.426 298 Q N 0.504 120.295 119.800 -0.014 0.000 2.170 298 Q HA 0.010 4.350 4.340 -0.000 0.000 0.203 298 Q C 2.157 178.133 176.000 -0.040 0.000 0.976 298 Q CA 0.738 56.522 55.803 -0.032 0.000 0.858 298 Q CB 0.022 28.731 28.738 -0.049 0.000 0.907 298 Q HN 0.376 nan 8.270 nan 0.000 0.433 299 L N 0.040 121.235 121.223 -0.046 0.000 2.072 299 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 299 L C 2.201 179.070 176.870 -0.003 0.000 1.079 299 L CA 0.716 55.538 54.840 -0.031 0.000 0.752 299 L CB -0.328 41.686 42.059 -0.075 0.000 0.906 299 L HN 0.245 nan 8.230 nan 0.000 0.436 300 L N -0.218 121.003 121.223 -0.003 0.000 2.261 300 L HA -0.227 4.113 4.340 -0.000 0.000 0.216 300 L C 1.758 178.640 176.870 0.020 0.000 1.114 300 L CA 0.867 55.716 54.840 0.016 0.000 0.777 300 L CB -0.491 41.586 42.059 0.031 0.000 0.910 300 L HN 0.317 nan 8.230 nan 0.000 0.440 301 D N -0.446 119.962 120.400 0.013 0.000 2.347 301 D HA -0.014 4.626 4.640 -0.000 0.000 0.213 301 D C 2.206 178.523 176.300 0.028 0.000 0.985 301 D CA 0.748 54.758 54.000 0.016 0.000 0.879 301 D CB 0.342 41.144 40.800 0.003 0.000 0.919 301 D HN 0.353 nan 8.370 nan 0.000 0.526 302 L N 0.075 121.317 121.223 0.032 0.000 2.354 302 L HA 0.026 4.366 4.340 -0.000 0.000 0.212 302 L C 2.433 179.371 176.870 0.113 0.000 1.091 302 L CA 0.223 55.105 54.840 0.070 0.000 0.828 302 L CB -0.117 41.974 42.059 0.053 0.000 0.973 302 L HN -0.097 nan 8.230 nan 0.000 0.461 303 Q N 0.537 120.377 119.800 0.066 0.000 2.156 303 Q HA -0.248 4.092 4.340 -0.000 0.000 0.211 303 Q C -0.457 175.571 176.000 0.047 0.000 0.995 303 Q CA 2.231 58.060 55.803 0.044 0.000 0.877 303 Q CB -0.735 28.014 28.738 0.019 0.000 0.920 303 Q HN 0.360 nan 8.270 nan 0.000 0.416 304 P HA -0.185 nan 4.420 nan 0.000 0.213 304 P C 1.248 178.575 177.300 0.044 0.000 1.170 304 P CA 2.341 65.467 63.100 0.043 0.000 0.902 304 P CB -0.026 31.702 31.700 0.047 0.000 0.789 305 S N -2.459 113.291 115.700 0.083 0.000 2.559 305 S HA -0.007 4.463 4.470 -0.000 0.000 0.212 305 S C 1.322 175.924 174.600 0.004 0.000 0.994 305 S CA 0.046 58.261 58.200 0.025 0.000 0.903 305 S CB -1.530 61.671 63.200 0.001 0.000 0.861 305 S HN 0.116 nan 8.310 nan 0.000 0.601 306 H N 2.342 121.440 119.070 0.048 0.000 3.068 306 H HA 0.517 5.073 4.556 -0.000 0.000 0.297 306 H C 0.565 175.950 175.328 0.095 0.000 1.135 306 H CA 0.182 56.279 56.048 0.081 0.000 1.207 306 H CB -0.861 28.959 29.762 0.098 0.000 1.307 306 H HN 0.317 nan 8.280 nan 0.000 0.624 307 S N 0.889 116.663 115.700 0.124 0.000 2.608 307 S HA 0.470 4.940 4.470 -0.000 0.000 0.261 307 S C 0.255 174.883 174.600 0.046 0.000 1.314 307 S CA 0.083 58.319 58.200 0.060 0.000 0.992 307 S CB 0.372 63.576 63.200 0.006 0.000 0.935 307 S HN 0.637 nan 8.310 nan 0.000 0.564 308 S N 1.167 116.839 115.700 -0.047 0.000 2.686 308 S HA 0.353 4.823 4.470 -0.000 0.000 0.273 308 S C -2.741 171.688 174.600 -0.284 0.000 1.060 308 S CA -0.826 57.320 58.200 -0.090 0.000 0.845 308 S CB 0.991 64.208 63.200 0.027 0.000 1.086 308 S HN 0.455 nan 8.310 nan 0.000 0.461 309 P HA -0.087 nan 4.420 nan 0.000 0.220 309 P C 1.065 178.073 177.300 -0.488 0.000 1.148 309 P CA 1.267 64.109 63.100 -0.430 0.000 0.803 309 P CB -0.313 31.153 31.700 -0.390 0.000 0.782 310 Y N -0.206 119.851 120.300 -0.405 0.000 2.224 310 Y HA -0.113 4.437 4.550 -0.000 0.000 0.289 310 Y C 2.830 178.120 175.900 -1.016 0.000 1.146 310 Y CA 0.248 57.942 58.100 -0.676 0.000 1.182 310 Y CB -0.973 36.897 38.460 -0.984 0.000 0.983 310 Y HN -0.132 nan 8.280 nan 0.000 0.524 311 L N -0.199 120.396 121.223 -1.048 0.000 2.027 311 L HA -0.209 4.131 4.340 -0.000 0.000 0.206 311 L C 2.100 178.738 176.870 -0.385 0.000 1.074 311 L CA 1.090 55.365 54.840 -0.940 0.000 0.745 311 L CB -0.318 41.442 42.059 -0.498 0.000 0.898 311 L HN 0.189 nan 8.230 nan 0.000 0.433 312 I N 0.689 121.068 120.570 -0.318 0.000 2.163 312 I HA -0.279 3.890 4.170 -0.000 0.000 0.243 312 I C 2.907 178.883 176.117 -0.235 0.000 1.085 312 I CA 1.607 62.760 61.300 -0.245 0.000 1.347 312 I CB -1.968 35.856 38.000 -0.293 0.000 1.044 312 I HN 0.333 nan 8.210 nan 0.000 0.408 313 A N 0.433 123.101 122.820 -0.254 0.000 1.908 313 A HA -0.252 4.067 4.320 -0.000 0.000 0.218 313 A C 2.380 179.953 177.584 -0.019 0.000 1.181 313 A CA 1.419 53.369 52.037 -0.145 0.000 0.627 313 A CB -1.137 17.894 19.000 0.051 0.000 0.818 313 A HN 0.379 nan 8.150 nan 0.000 0.445 314 F N 0.431 120.287 119.950 -0.157 0.000 2.095 314 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 314 F C 2.053 177.782 175.800 -0.118 0.000 1.104 314 F CA 1.717 59.673 58.000 -0.074 0.000 1.232 314 F CB -0.132 38.853 39.000 -0.025 0.000 0.987 314 F HN 0.150 nan 8.300 nan 0.000 0.475 315 L N -0.627 120.662 121.223 0.111 0.000 2.012 315 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 315 L C 2.315 179.033 176.870 -0.252 0.000 1.073 315 L CA 1.161 55.912 54.840 -0.150 0.000 0.748 315 L CB -1.034 40.918 42.059 -0.178 0.000 0.891 315 L HN 0.020 nan 8.230 nan 0.000 0.431 316 V N -0.253 119.615 119.914 -0.076 0.000 2.332 316 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 316 V C 2.101 178.211 176.094 0.026 0.000 1.055 316 V CA 1.966 64.285 62.300 0.031 0.000 1.038 316 V CB -0.574 31.246 31.823 -0.005 0.000 0.651 316 V HN 0.458 nan 8.190 nan 0.000 0.450 317 D N -0.276 120.107 120.400 -0.028 0.000 2.178 317 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 317 D C 2.083 178.348 176.300 -0.059 0.000 0.974 317 D CA 1.110 55.077 54.000 -0.055 0.000 0.841 317 D CB -0.021 40.681 40.800 -0.163 0.000 0.953 317 D HN 0.413 nan 8.370 nan 0.000 0.478 318 I N -0.059 120.462 120.570 -0.080 0.000 2.202 318 I HA -0.268 3.901 4.170 -0.000 0.000 0.242 318 I C 2.180 178.284 176.117 -0.021 0.000 1.091 318 I CA 0.923 62.190 61.300 -0.055 0.000 1.368 318 I CB -0.341 37.602 38.000 -0.095 0.000 1.058 318 I HN 0.027 nan 8.210 nan 0.000 0.410 319 Y N 0.704 121.018 120.300 0.024 0.000 2.207 319 Y HA -0.288 4.262 4.550 -0.000 0.000 0.287 319 Y C 2.695 178.567 175.900 -0.047 0.000 1.156 319 Y CA 1.103 59.194 58.100 -0.014 0.000 1.182 319 Y CB -0.179 38.269 38.460 -0.021 0.000 0.979 319 Y HN 0.244 nan 8.280 nan 0.000 0.521 320 E N 0.396 120.666 120.200 0.116 0.000 2.106 320 E HA -0.242 4.108 4.350 -0.000 0.000 0.192 320 E C 1.636 178.246 176.600 0.016 0.000 0.984 320 E CA 1.231 57.660 56.400 0.048 0.000 0.806 320 E CB -0.063 29.677 29.700 0.067 0.000 0.750 320 E HN 0.345 nan 8.360 nan 0.000 0.458 321 D N 0.018 120.433 120.400 0.025 0.000 2.117 321 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 321 D C 2.022 178.327 176.300 0.009 0.000 0.987 321 D CA 1.196 55.207 54.000 0.018 0.000 0.829 321 D CB 0.004 40.818 40.800 0.023 0.000 0.961 321 D HN 0.208 nan 8.370 nan 0.000 0.460 322 M N -0.392 119.221 119.600 0.021 0.000 2.065 322 M HA -0.153 4.327 4.480 -0.000 0.000 0.259 322 M C 2.418 178.688 176.300 -0.050 0.000 1.069 322 M CA 1.164 56.470 55.300 0.011 0.000 1.110 322 M CB -0.429 32.208 32.600 0.062 0.000 1.328 322 M HN 0.064 nan 8.290 nan 0.000 0.405 323 L N 0.242 121.388 121.223 -0.128 0.000 2.127 323 L HA -0.209 4.131 4.340 -0.000 0.000 0.211 323 L C 3.039 179.784 176.870 -0.209 0.000 1.089 323 L CA 1.778 56.425 54.840 -0.320 0.000 0.757 323 L CB -1.487 40.105 42.059 -0.779 0.000 0.899 323 L HN 0.467 nan 8.230 nan 0.000 0.434 324 E N 0.231 120.385 120.200 -0.077 0.000 2.204 324 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 324 E C 1.117 177.732 176.600 0.024 0.000 0.989 324 E CA 1.162 57.586 56.400 0.040 0.000 0.824 324 E CB -0.523 29.208 29.700 0.051 0.000 0.756 324 E HN 0.527 nan 8.360 nan 0.000 0.477 325 N N 0.642 119.340 118.700 -0.002 0.000 3.025 325 N HA 0.302 5.041 4.740 -0.000 0.000 0.315 325 N C 0.303 175.809 175.510 -0.007 0.000 1.511 325 N CA 0.671 53.721 53.050 -0.000 0.000 1.097 325 N CB 0.644 39.129 38.487 -0.004 0.000 1.395 325 N HN 0.565 nan 8.380 nan 0.000 0.511 326 Q N -0.445 119.353 119.800 -0.003 0.000 2.365 326 Q HA -0.212 4.128 4.340 -0.000 0.000 0.371 326 Q C 0.973 176.966 176.000 -0.012 0.000 1.294 326 Q CA 1.096 56.897 55.803 -0.004 0.000 1.182 326 Q CB -2.741 26.000 28.738 0.006 0.000 1.382 326 Q HN 0.742 nan 8.270 nan 0.000 0.339 327 C N -0.509 118.778 119.300 -0.022 0.000 2.560 327 C HA 0.755 5.215 4.460 -0.000 0.000 0.334 327 C C 0.600 175.580 174.990 -0.017 0.000 1.404 327 C CA -0.472 58.536 59.018 -0.017 0.000 2.410 327 C CB 1.272 29.004 27.740 -0.014 0.000 2.268 327 C HN 0.809 nan 8.230 nan 0.000 0.673 328 D N 0.707 121.099 120.400 -0.013 0.000 2.256 328 D HA 0.187 4.827 4.640 -0.000 0.000 0.250 328 D C -0.177 176.111 176.300 -0.021 0.000 1.093 328 D CA 0.251 54.243 54.000 -0.014 0.000 0.882 328 D CB 0.089 40.884 40.800 -0.009 0.000 1.185 328 D HN 0.850 nan 8.370 nan 0.000 0.437 329 N N 2.521 121.207 118.700 -0.024 0.000 2.861 329 N HA -0.176 4.564 4.740 -0.000 0.000 0.247 329 N C 0.945 176.427 175.510 -0.047 0.000 1.117 329 N CA 0.380 53.410 53.050 -0.034 0.000 0.703 329 N CB -0.504 37.961 38.487 -0.037 0.000 1.052 329 N HN 0.512 nan 8.380 nan 0.000 0.555 330 K N 0.892 121.267 120.400 -0.042 0.000 2.032 330 K HA -0.314 4.006 4.320 -0.000 0.000 0.218 330 K C 2.272 178.837 176.600 -0.059 0.000 1.054 330 K CA 2.558 58.813 56.287 -0.054 0.000 0.941 330 K CB -0.128 32.353 32.500 -0.032 0.000 0.720 330 K HN 0.498 nan 8.250 nan 0.000 0.449 331 E N 0.839 121.016 120.200 -0.039 0.000 2.209 331 E HA -0.251 4.099 4.350 -0.000 0.000 0.196 331 E C 1.533 178.097 176.600 -0.060 0.000 0.993 331 E CA 1.941 58.319 56.400 -0.037 0.000 0.819 331 E CB -0.824 28.861 29.700 -0.025 0.000 0.745 331 E HN 0.687 nan 8.360 nan 0.000 0.477 332 D N -0.693 119.665 120.400 -0.071 0.000 2.162 332 D HA -0.066 4.574 4.640 -0.000 0.000 0.203 332 D C 1.824 178.033 176.300 -0.151 0.000 0.967 332 D CA 0.802 54.747 54.000 -0.092 0.000 0.840 332 D CB 0.016 40.770 40.800 -0.077 0.000 0.972 332 D HN 0.319 nan 8.370 nan 0.000 0.482 333 I N 0.685 121.158 120.570 -0.162 0.000 2.179 333 I HA -0.158 4.012 4.170 -0.000 0.000 0.242 333 I C 2.375 178.330 176.117 -0.271 0.000 1.088 333 I CA 0.632 61.777 61.300 -0.259 0.000 1.357 333 I CB -1.143 36.760 38.000 -0.161 0.000 1.051 333 I HN 0.237 nan 8.210 nan 0.000 0.409 334 L N 1.725 122.852 121.223 -0.159 0.000 2.043 334 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 334 L C 2.111 178.916 176.870 -0.109 0.000 1.075 334 L CA 1.948 56.725 54.840 -0.104 0.000 0.752 334 L CB -0.938 41.096 42.059 -0.042 0.000 0.891 334 L HN 0.264 nan 8.230 nan 0.000 0.432 335 N N -0.232 118.395 118.700 -0.122 0.000 2.244 335 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 335 N C 1.732 177.152 175.510 -0.150 0.000 1.016 335 N CA 1.249 54.234 53.050 -0.108 0.000 0.866 335 N CB -0.137 38.295 38.487 -0.090 0.000 0.980 335 N HN 0.506 nan 8.380 nan 0.000 0.430 336 K N 0.908 121.151 120.400 -0.263 0.000 2.097 336 K HA 0.027 4.347 4.320 -0.000 0.000 0.205 336 K C 2.099 178.546 176.600 -0.254 0.000 1.050 336 K CA 1.049 57.122 56.287 -0.356 0.000 0.938 336 K CB -0.007 32.035 32.500 -0.763 0.000 0.718 336 K HN 0.094 nan 8.250 nan 0.000 0.442 337 A N 1.614 124.302 122.820 -0.221 0.000 1.841 337 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 337 A C 2.131 179.707 177.584 -0.012 0.000 1.195 337 A CA 1.116 53.157 52.037 0.008 0.000 0.611 337 A CB -0.790 18.234 19.000 0.040 0.000 0.835 337 A HN 0.134 nan 8.150 nan 0.000 0.443 338 L N -0.501 120.701 121.223 -0.036 0.000 2.081 338 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 338 L C 3.128 179.975 176.870 -0.039 0.000 1.080 338 L CA 1.946 56.769 54.840 -0.029 0.000 0.754 338 L CB -1.108 40.933 42.059 -0.030 0.000 0.893 338 L HN 0.654 nan 8.230 nan 0.000 0.433 339 E N 0.657 120.826 120.200 -0.051 0.000 2.110 339 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 339 E C 2.058 178.623 176.600 -0.057 0.000 0.988 339 E CA 1.554 57.923 56.400 -0.050 0.000 0.804 339 E CB -0.774 28.894 29.700 -0.055 0.000 0.745 339 E HN 0.541 nan 8.360 nan 0.000 0.458 340 L N -0.373 120.816 121.223 -0.055 0.000 2.072 340 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 340 L C 2.879 179.636 176.870 -0.189 0.000 1.079 340 L CA 1.051 55.832 54.840 -0.098 0.000 0.752 340 L CB -0.387 41.642 42.059 -0.050 0.000 0.906 340 L HN 0.443 nan 8.230 nan 0.000 0.436 341 C N 0.019 119.230 119.300 -0.148 0.000 2.398 341 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 341 C C 2.803 177.730 174.990 -0.106 0.000 1.222 341 C CA 1.214 60.141 59.018 -0.152 0.000 1.746 341 C CB -0.624 27.116 27.740 0.000 0.000 2.039 341 C HN 0.526 nan 8.230 nan 0.000 0.470 342 E N 0.961 121.127 120.200 -0.058 0.000 2.150 342 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 342 E C 1.782 178.347 176.600 -0.059 0.000 0.985 342 E CA 1.202 57.584 56.400 -0.030 0.000 0.814 342 E CB -0.431 29.257 29.700 -0.020 0.000 0.752 342 E HN 0.638 nan 8.360 nan 0.000 0.466 343 I N -0.054 120.456 120.570 -0.100 0.000 2.315 343 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 343 I C 2.191 178.219 176.117 -0.148 0.000 1.117 343 I CA 0.667 61.903 61.300 -0.107 0.000 1.404 343 I CB -0.192 37.740 38.000 -0.113 0.000 1.071 343 I HN 0.149 nan 8.210 nan 0.000 0.419 344 L N 0.453 121.517 121.223 -0.265 0.000 2.027 344 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 344 L C 2.877 179.681 176.870 -0.110 0.000 1.074 344 L CA 1.400 56.010 54.840 -0.384 0.000 0.745 344 L CB -0.629 40.774 42.059 -1.093 0.000 0.898 344 L HN 0.216 nan 8.230 nan 0.000 0.433 345 A N 0.409 123.233 122.820 0.006 0.000 1.858 345 A HA -0.245 4.074 4.320 -0.000 0.000 0.216 345 A C 2.557 180.192 177.584 0.085 0.000 1.190 345 A CA 2.521 54.656 52.037 0.164 0.000 0.617 345 A CB -0.784 18.321 19.000 0.175 0.000 0.827 345 A HN 0.338 nan 8.150 nan 0.000 0.443 346 K N -1.810 118.609 120.400 0.031 0.000 2.228 346 K HA 0.282 4.602 4.320 -0.000 0.000 0.202 346 K C 1.610 178.213 176.600 0.005 0.000 1.051 346 K CA 2.140 58.437 56.287 0.018 0.000 0.960 346 K CB -0.758 31.745 32.500 0.004 0.000 0.743 346 K HN 0.924 nan 8.250 nan 0.000 0.458 347 E N -0.631 119.562 120.200 -0.012 0.000 2.641 347 E HA 0.130 4.480 4.350 -0.000 0.000 0.201 347 E C 1.765 178.345 176.600 -0.034 0.000 0.921 347 E CA 0.159 56.546 56.400 -0.021 0.000 1.551 347 E CB 0.168 29.850 29.700 -0.029 0.000 1.640 347 E HN 0.219 nan 8.360 nan 0.000 0.906 348 K N 0.011 120.377 120.400 -0.057 0.000 2.276 348 K HA 0.155 4.474 4.320 -0.000 0.000 0.198 348 K C -0.053 176.518 176.600 -0.048 0.000 1.052 348 K CA 1.031 57.270 56.287 -0.080 0.000 0.984 348 K CB 0.751 33.166 32.500 -0.141 0.000 0.836 348 K HN 0.281 nan 8.250 nan 0.000 0.490 349 D N 0.416 120.824 120.400 0.013 0.000 2.997 349 D HA 0.029 4.669 4.640 -0.000 0.000 0.362 349 D C 0.744 177.168 176.300 0.207 0.000 1.298 349 D CA 0.093 54.174 54.000 0.135 0.000 0.756 349 D CB 0.321 41.301 40.800 0.300 0.000 1.216 349 D HN 0.065 nan 8.370 nan 0.000 0.496 350 T N -1.572 113.052 114.554 0.117 0.000 2.737 350 T HA -0.235 4.114 4.350 -0.000 0.000 0.269 350 T C 2.077 176.846 174.700 0.115 0.000 1.040 350 T CA 0.744 62.911 62.100 0.111 0.000 1.142 350 T CB -0.318 68.586 68.868 0.060 0.000 0.861 350 T HN 0.417 nan 8.240 nan 0.000 0.456 351 I N 0.392 121.021 120.570 0.098 0.000 2.423 351 I HA -0.079 4.091 4.170 -0.000 0.000 0.254 351 I C 2.322 178.483 176.117 0.073 0.000 1.151 351 I CA 1.174 62.516 61.300 0.070 0.000 1.421 351 I CB -0.037 37.995 38.000 0.054 0.000 1.079 351 I HN 0.147 nan 8.210 nan 0.000 0.431 352 R N -0.427 120.149 120.500 0.127 0.000 2.466 352 R HA -0.028 4.312 4.340 -0.000 0.000 0.279 352 R C 1.906 178.309 176.300 0.172 0.000 0.976 352 R CA -0.053 56.097 56.100 0.083 0.000 1.081 352 R CB 0.320 30.609 30.300 -0.018 0.000 1.215 352 R HN 0.086 nan 8.270 nan 0.000 0.546 353 K N 1.414 121.933 120.400 0.199 0.000 2.032 353 K HA -0.262 4.057 4.320 -0.000 0.000 0.218 353 K C 1.290 177.992 176.600 0.169 0.000 1.054 353 K CA 2.232 58.641 56.287 0.202 0.000 0.941 353 K CB -0.219 32.356 32.500 0.124 0.000 0.720 353 K HN 0.490 nan 8.250 nan 0.000 0.449 354 E N -1.718 118.549 120.200 0.112 0.000 2.204 354 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 354 E C 2.000 178.670 176.600 0.115 0.000 0.990 354 E CA 1.486 57.942 56.400 0.094 0.000 0.821 354 E CB -0.286 29.445 29.700 0.051 0.000 0.750 354 E HN 0.702 nan 8.360 nan 0.000 0.477 355 Y N -0.083 120.189 120.300 -0.047 0.000 2.184 355 Y HA -0.182 4.368 4.550 -0.000 0.000 0.290 355 Y C 1.645 177.527 175.900 -0.030 0.000 1.129 355 Y CA 1.358 59.388 58.100 -0.116 0.000 1.144 355 Y CB -0.540 37.695 38.460 -0.375 0.000 0.995 355 Y HN 0.025 nan 8.280 nan 0.000 0.513 356 W N 0.773 122.052 121.300 -0.035 0.000 2.363 356 W HA -0.162 4.498 4.660 -0.000 0.000 0.296 356 W C 2.458 178.906 176.519 -0.119 0.000 1.212 356 W CA 0.886 58.146 57.345 -0.141 0.000 1.260 356 W CB -0.139 29.314 29.460 -0.011 0.000 1.131 356 W HN -0.142 nan 8.180 nan 0.000 0.530 357 R N -0.405 120.204 120.500 0.182 0.000 2.096 357 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 357 R C 1.978 178.317 176.300 0.066 0.000 1.127 357 R CA 1.608 57.773 56.100 0.109 0.000 0.968 357 R CB -1.399 28.963 30.300 0.103 0.000 0.861 357 R HN 0.391 nan 8.270 nan 0.000 0.440 358 Y N 1.455 121.707 120.300 -0.079 0.000 2.224 358 Y HA -0.153 4.397 4.550 -0.000 0.000 0.289 358 Y C 2.034 177.848 175.900 -0.144 0.000 1.146 358 Y CA 1.080 59.115 58.100 -0.109 0.000 1.182 358 Y CB -0.175 38.209 38.460 -0.126 0.000 0.983 358 Y HN -0.151 nan 8.280 nan 0.000 0.524 359 I N 0.649 120.965 120.570 -0.423 0.000 2.202 359 I HA -0.183 3.986 4.170 -0.000 0.000 0.242 359 I C 2.691 178.674 176.117 -0.223 0.000 1.091 359 I CA 1.497 62.533 61.300 -0.441 0.000 1.368 359 I CB -1.950 35.907 38.000 -0.237 0.000 1.058 359 I HN 0.427 nan 8.210 nan 0.000 0.410 360 G N 1.141 109.889 108.800 -0.087 0.000 2.491 360 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 360 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 360 G C 1.818 176.674 174.900 -0.073 0.000 1.180 360 G CA 0.515 45.589 45.100 -0.042 0.000 0.774 360 G HN 0.330 nan 8.290 nan 0.000 0.562 361 R N 0.386 120.834 120.500 -0.087 0.000 2.127 361 R HA -0.049 4.291 4.340 -0.000 0.000 0.238 361 R C 2.911 179.136 176.300 -0.124 0.000 1.134 361 R CA 1.364 57.417 56.100 -0.078 0.000 0.975 361 R CB -0.358 29.915 30.300 -0.044 0.000 0.865 361 R HN 0.326 nan 8.270 nan 0.000 0.447 362 S N 1.138 116.702 115.700 -0.227 0.000 2.383 362 S HA -0.023 4.447 4.470 -0.000 0.000 0.227 362 S C 1.986 176.495 174.600 -0.152 0.000 1.026 362 S CA 0.850 58.904 58.200 -0.243 0.000 0.981 362 S CB -0.074 62.880 63.200 -0.410 0.000 0.818 362 S HN 0.212 nan 8.310 nan 0.000 0.472 363 L N 1.250 122.418 121.223 -0.091 0.000 2.056 363 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 363 L C 2.783 179.666 176.870 0.022 0.000 1.078 363 L CA 1.172 56.027 54.840 0.024 0.000 0.749 363 L CB -0.563 41.538 42.059 0.072 0.000 0.901 363 L HN 0.350 nan 8.230 nan 0.000 0.433 364 Q N -0.085 119.706 119.800 -0.015 0.000 2.020 364 Q HA -0.188 4.152 4.340 -0.000 0.000 0.202 364 Q C 2.327 178.300 176.000 -0.044 0.000 0.982 364 Q CA 2.018 57.813 55.803 -0.013 0.000 0.838 364 Q CB -0.188 28.539 28.738 -0.019 0.000 0.899 364 Q HN 0.580 nan 8.270 nan 0.000 0.423 365 S N -0.348 115.310 115.700 -0.071 0.000 2.595 365 S HA -0.039 4.431 4.470 -0.000 0.000 0.235 365 S C 1.675 176.196 174.600 -0.131 0.000 0.974 365 S CA 1.127 59.278 58.200 -0.081 0.000 0.942 365 S CB -0.090 63.067 63.200 -0.070 0.000 0.766 365 S HN 0.348 nan 8.310 nan 0.000 0.536 366 K N 0.354 120.622 120.400 -0.221 0.000 2.370 366 K HA 0.300 4.620 4.320 -0.000 0.000 0.194 366 K C 0.347 176.595 176.600 -0.586 0.000 1.070 366 K CA 0.346 56.380 56.287 -0.422 0.000 0.998 366 K CB -0.406 31.749 32.500 -0.575 0.000 0.911 366 K HN 0.802 nan 8.250 nan 0.000 0.533 367 H N -0.077 118.978 119.070 -0.024 0.000 2.380 367 H HA 0.566 5.122 4.556 -0.000 0.000 0.231 367 H C -1.026 174.288 175.328 -0.022 0.000 1.415 367 H CA -0.357 55.678 56.048 -0.021 0.000 1.433 367 H CB 1.183 30.933 29.762 -0.020 0.000 1.544 367 H HN 0.223 nan 8.280 nan 0.000 0.503 368 S N 0.000 115.730 115.700 0.050 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.215 58.200 0.026 0.000 1.107 368 S CB 0.000 63.205 63.200 0.009 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517