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 3ai2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDMGISGKVA VITGSSSGIG LAIAEGFAKE GAHIVLVARQ VDRLHEAARS DATA SEQUENCE LKEKFGVRVL EVAVDVATPE GVDAVVESVR SSFGGADILV NNAGTGSNET DATA SEQUENCE IMEAADEKWQ FYWELHVMAA VRLARGLVPG MRARGGGAII HNASICAVQP DATA SEQUENCE LWYEPIYNVT KAALMMFSKT LATEVIKDNI RVNCINPGLI LTPDWIKTAK DATA SEQUENCE ELTKDNGGDW KGYLQSVADE HAPIKRFASP EELANFFVFL CSERATYSVG DATA SEQUENCE SAYFVDGGML KTL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 D N 5.961 126.370 120.400 0.016 0.000 2.348 2 D HA 0.245 4.885 4.640 -0.000 0.000 0.253 2 D C 0.961 177.266 176.300 0.008 0.000 1.161 2 D CA -0.155 53.850 54.000 0.009 0.000 0.876 2 D CB 1.302 42.105 40.800 0.004 0.000 1.160 2 D HN 0.626 nan 8.370 nan 0.000 0.459 3 M N 0.680 120.282 119.600 0.005 0.000 2.419 3 M HA 0.061 4.540 4.480 -0.000 0.000 0.264 3 M C 1.340 177.629 176.300 -0.019 0.000 1.082 3 M CA 0.458 55.754 55.300 -0.006 0.000 1.119 3 M CB -0.653 31.948 32.600 0.003 0.000 1.398 3 M HN 0.666 nan 8.290 nan 0.000 0.453 4 G N 2.468 111.260 108.800 -0.013 0.000 2.225 4 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.267 4 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.267 4 G C 0.644 175.531 174.900 -0.022 0.000 1.024 4 G CA 0.658 45.747 45.100 -0.018 0.000 0.784 4 G HN 0.666 nan 8.290 nan 0.000 0.507 5 I N -2.349 118.211 120.570 -0.016 0.000 4.009 5 I HA 0.498 4.668 4.170 -0.000 0.000 0.331 5 I C 0.792 176.874 176.117 -0.058 0.000 1.462 5 I CA 0.187 61.471 61.300 -0.027 0.000 1.117 5 I CB 0.441 38.451 38.000 0.016 0.000 1.091 5 I HN 0.157 nan 8.210 nan 0.000 0.410 6 S N 1.904 117.572 115.700 -0.053 0.000 2.525 6 S HA 0.367 4.837 4.470 -0.000 0.000 0.285 6 S C 1.497 176.026 174.600 -0.118 0.000 1.283 6 S CA 1.175 59.325 58.200 -0.082 0.000 1.072 6 S CB 0.028 63.202 63.200 -0.043 0.000 0.867 6 S HN 0.996 nan 8.310 nan 0.000 0.492 7 G N 3.981 112.634 108.800 -0.245 0.000 2.184 7 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.264 7 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.264 7 G C 0.135 174.925 174.900 -0.183 0.000 0.975 7 G CA 0.463 45.400 45.100 -0.272 0.000 0.642 7 G HN 0.718 nan 8.290 nan 0.000 0.536 8 K N -0.149 120.139 120.400 -0.188 0.000 2.219 8 K HA 0.493 4.813 4.320 -0.000 0.000 0.258 8 K C 0.208 176.672 176.600 -0.227 0.000 1.008 8 K CA -0.348 55.844 56.287 -0.157 0.000 0.928 8 K CB 1.623 34.035 32.500 -0.147 0.000 0.983 8 K HN 0.026 nan 8.250 nan 0.000 0.484 9 V N 1.883 121.651 119.914 -0.243 0.000 2.350 9 V HA 0.299 4.419 4.120 -0.000 0.000 0.276 9 V C -0.323 175.544 176.094 -0.378 0.000 1.028 9 V CA -0.686 61.374 62.300 -0.400 0.000 0.860 9 V CB 1.004 32.519 31.823 -0.515 0.000 0.990 9 V HN 0.815 nan 8.190 nan 0.000 0.453 10 A N 5.418 127.989 122.820 -0.415 0.000 2.273 10 A HA 0.748 5.068 4.320 -0.000 0.000 0.315 10 A C -0.569 176.821 177.584 -0.323 0.000 1.256 10 A CA -0.476 51.279 52.037 -0.470 0.000 0.851 10 A CB 1.121 19.628 19.000 -0.821 0.000 1.172 10 A HN 0.607 nan 8.150 nan 0.000 0.508 11 V N 4.484 124.251 119.914 -0.245 0.000 2.385 11 V HA 0.305 4.425 4.120 -0.000 0.000 0.269 11 V C -0.238 175.792 176.094 -0.107 0.000 1.043 11 V CA 0.153 62.370 62.300 -0.139 0.000 0.906 11 V CB 0.580 32.346 31.823 -0.094 0.000 0.995 11 V HN 0.697 nan 8.190 nan 0.000 0.467 12 I N 4.829 125.361 120.570 -0.064 0.000 2.382 12 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 12 I C 0.582 176.691 176.117 -0.014 0.000 1.002 12 I CA -0.326 60.958 61.300 -0.027 0.000 1.135 12 I CB 2.094 40.096 38.000 0.003 0.000 1.288 12 I HN 0.667 nan 8.210 nan 0.000 0.448 13 T N 1.711 116.259 114.554 -0.010 0.000 2.910 13 T HA 0.516 4.866 4.350 -0.000 0.000 0.293 13 T C 0.962 175.661 174.700 -0.002 0.000 1.015 13 T CA 0.074 62.170 62.100 -0.006 0.000 1.094 13 T CB 1.445 70.309 68.868 -0.006 0.000 0.968 13 T HN 1.118 nan 8.240 nan 0.000 0.521 14 G N 1.783 110.582 108.800 -0.002 0.000 2.256 14 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.272 14 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.272 14 G C 0.411 175.312 174.900 0.001 0.000 1.076 14 G CA 0.194 45.296 45.100 0.004 0.000 0.882 14 G HN 1.650 nan 8.290 nan 0.000 0.497 15 S N -1.152 114.549 115.700 0.002 0.000 2.593 15 S HA 0.370 4.840 4.470 -0.000 0.000 0.236 15 S C 1.896 176.506 174.600 0.017 0.000 0.991 15 S CA 0.857 59.061 58.200 0.006 0.000 0.963 15 S CB 0.568 63.776 63.200 0.012 0.000 0.865 15 S HN 1.342 nan 8.310 nan 0.000 0.488 16 S N 1.328 117.036 115.700 0.013 0.000 2.522 16 S HA 0.234 4.704 4.470 -0.000 0.000 0.227 16 S C 0.823 175.435 174.600 0.019 0.000 0.986 16 S CA 0.309 58.518 58.200 0.015 0.000 0.929 16 S CB -0.403 62.796 63.200 -0.002 0.000 0.769 16 S HN 0.863 nan 8.310 nan 0.000 0.529 17 S N -1.470 114.241 115.700 0.019 0.000 2.703 17 S HA 0.690 5.160 4.470 -0.000 0.000 0.273 17 S C 0.607 175.224 174.600 0.029 0.000 1.178 17 S CA -0.324 57.892 58.200 0.025 0.000 0.838 17 S CB 0.552 63.765 63.200 0.021 0.000 1.178 17 S HN 1.489 nan 8.310 nan 0.000 0.494 18 G N 1.265 110.090 108.800 0.041 0.000 2.652 18 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.318 18 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.318 18 G C 0.790 175.713 174.900 0.037 0.000 1.295 18 G CA 0.685 45.819 45.100 0.057 0.000 0.999 18 G HN 1.292 nan 8.290 nan 0.000 0.548 19 I N 1.686 122.276 120.570 0.033 0.000 2.226 19 I HA -0.037 4.133 4.170 -0.000 0.000 0.245 19 I C 3.065 179.124 176.117 -0.097 0.000 1.100 19 I CA 1.796 63.082 61.300 -0.022 0.000 1.374 19 I CB -0.648 37.343 38.000 -0.015 0.000 1.057 19 I HN 0.598 nan 8.210 nan 0.000 0.413 20 G N 0.780 109.540 108.800 -0.068 0.000 2.408 20 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 20 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 20 G C 1.619 176.494 174.900 -0.042 0.000 1.150 20 G CA 0.425 45.477 45.100 -0.081 0.000 0.776 20 G HN 0.242 nan 8.290 nan 0.000 0.542 21 L N 1.361 122.578 121.223 -0.010 0.000 2.056 21 L HA 0.252 4.592 4.340 -0.000 0.000 0.207 21 L C 3.000 179.877 176.870 0.012 0.000 1.078 21 L CA 2.015 56.866 54.840 0.018 0.000 0.749 21 L CB -0.794 41.286 42.059 0.036 0.000 0.901 21 L HN 0.213 nan 8.230 nan 0.000 0.433 22 A N -0.202 122.614 122.820 -0.007 0.000 1.933 22 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 22 A C 2.261 179.801 177.584 -0.072 0.000 1.175 22 A CA 2.069 54.095 52.037 -0.017 0.000 0.628 22 A CB -0.870 18.127 19.000 -0.005 0.000 0.814 22 A HN 0.523 nan 8.150 nan 0.000 0.444 23 I N -0.228 120.268 120.570 -0.123 0.000 2.226 23 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 23 I C 2.972 179.081 176.117 -0.014 0.000 1.100 23 I CA 1.067 62.267 61.300 -0.166 0.000 1.374 23 I CB -0.401 37.447 38.000 -0.254 0.000 1.057 23 I HN 0.350 nan 8.210 nan 0.000 0.413 24 A N 0.498 123.354 122.820 0.059 0.000 1.908 24 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 24 A C 2.226 179.815 177.584 0.009 0.000 1.181 24 A CA 1.804 53.907 52.037 0.110 0.000 0.627 24 A CB -0.619 18.427 19.000 0.076 0.000 0.818 24 A HN 0.458 nan 8.150 nan 0.000 0.445 25 E N -0.836 119.334 120.200 -0.050 0.000 2.110 25 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 25 E C 2.142 178.504 176.600 -0.397 0.000 0.988 25 E CA 0.788 57.062 56.400 -0.210 0.000 0.804 25 E CB -0.350 29.343 29.700 -0.011 0.000 0.745 25 E HN 0.629 nan 8.360 nan 0.000 0.458 26 G N 0.427 109.073 108.800 -0.256 0.000 2.402 26 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 26 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 26 G C 1.206 175.917 174.900 -0.314 0.000 1.162 26 G CA 0.365 45.282 45.100 -0.305 0.000 0.777 26 G HN 0.114 nan 8.290 nan 0.000 0.539 27 F N 1.732 121.582 119.950 -0.167 0.000 2.146 27 F HA 0.145 4.672 4.527 -0.000 0.000 0.298 27 F C 2.998 178.672 175.800 -0.211 0.000 1.096 27 F CA 0.596 58.506 58.000 -0.150 0.000 1.275 27 F CB -0.555 38.378 39.000 -0.112 0.000 1.008 27 F HN 0.235 nan 8.300 nan 0.000 0.480 28 A N -0.135 122.621 122.820 -0.108 0.000 1.908 28 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 28 A C 2.264 179.641 177.584 -0.344 0.000 1.181 28 A CA 1.954 53.855 52.037 -0.228 0.000 0.627 28 A CB -0.822 17.998 19.000 -0.299 0.000 0.818 28 A HN 0.350 nan 8.150 nan 0.000 0.445 29 K N -0.384 119.644 120.400 -0.621 0.000 2.103 29 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 29 K C 1.162 177.695 176.600 -0.110 0.000 1.048 29 K CA 1.556 57.629 56.287 -0.357 0.000 0.930 29 K CB -0.053 32.244 32.500 -0.339 0.000 0.716 29 K HN 0.381 nan 8.250 nan 0.000 0.444 30 E N -0.745 119.397 120.200 -0.097 0.000 2.476 30 E HA 0.021 4.370 4.350 -0.000 0.000 0.191 30 E C 0.794 177.377 176.600 -0.029 0.000 1.064 30 E CA 0.720 57.099 56.400 -0.035 0.000 0.866 30 E CB 0.712 30.406 29.700 -0.010 0.000 0.952 30 E HN 0.613 nan 8.360 nan 0.000 0.492 31 G N 1.132 109.906 108.800 -0.043 0.000 2.176 31 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.253 31 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.253 31 G C 0.552 175.342 174.900 -0.183 0.000 0.979 31 G CA 0.150 45.210 45.100 -0.067 0.000 0.641 31 G HN 0.502 nan 8.290 nan 0.000 0.530 32 A N 0.954 123.687 122.820 -0.146 0.000 2.462 32 A HA 0.564 4.884 4.320 -0.000 0.000 0.243 32 A C 0.606 178.036 177.584 -0.257 0.000 1.076 32 A CA -0.124 51.772 52.037 -0.235 0.000 0.773 32 A CB 0.113 19.036 19.000 -0.128 0.000 1.010 32 A HN 0.474 nan 8.150 nan 0.000 0.493 33 H N 1.238 120.242 119.070 -0.110 0.000 2.562 33 H HA 0.375 4.931 4.556 -0.000 0.000 0.352 33 H C -0.240 174.956 175.328 -0.221 0.000 1.125 33 H CA -0.258 55.717 56.048 -0.122 0.000 1.379 33 H CB 0.792 30.454 29.762 -0.166 0.000 1.464 33 H HN 0.362 nan 8.280 nan 0.000 0.563 34 I N 2.888 123.472 120.570 0.023 0.000 2.436 34 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 34 I C -0.088 176.034 176.117 0.008 0.000 1.010 34 I CA -0.736 60.547 61.300 -0.027 0.000 1.098 34 I CB 1.722 39.750 38.000 0.047 0.000 1.266 34 I HN 0.176 nan 8.210 nan 0.000 0.434 35 V N 6.842 126.731 119.914 -0.043 0.000 2.333 35 V HA 0.389 4.509 4.120 -0.000 0.000 0.274 35 V C 0.302 176.409 176.094 0.021 0.000 1.028 35 V CA -0.574 61.746 62.300 0.032 0.000 0.851 35 V CB 1.368 33.205 31.823 0.023 0.000 1.000 35 V HN 0.425 nan 8.190 nan 0.000 0.456 36 L N 5.554 126.805 121.223 0.048 0.000 2.292 36 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 36 L C -0.496 176.391 176.870 0.028 0.000 1.065 36 L CA -0.535 54.327 54.840 0.037 0.000 0.806 36 L CB 1.595 43.685 42.059 0.051 0.000 1.175 36 L HN 0.348 nan 8.230 nan 0.000 0.431 37 V N 2.537 122.459 119.914 0.012 0.000 2.483 37 V HA 0.881 5.001 4.120 -0.000 0.000 0.297 37 V C -0.108 175.983 176.094 -0.005 0.000 1.027 37 V CA -0.361 61.941 62.300 0.003 0.000 0.855 37 V CB 1.464 33.285 31.823 -0.003 0.000 0.995 37 V HN 0.963 nan 8.190 nan 0.000 0.424 38 A N 4.373 127.186 122.820 -0.012 0.000 2.564 38 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 38 A C 0.220 177.787 177.584 -0.029 0.000 1.102 38 A CA -0.651 51.374 52.037 -0.019 0.000 0.660 38 A CB 1.399 20.388 19.000 -0.017 0.000 1.283 38 A HN 0.642 nan 8.150 nan 0.000 0.430 39 R N -0.232 120.250 120.500 -0.030 0.000 2.080 39 R HA 0.041 4.381 4.340 -0.000 0.000 0.222 39 R C 0.160 176.433 176.300 -0.044 0.000 1.107 39 R CA 0.923 57.004 56.100 -0.033 0.000 0.980 39 R CB -0.057 30.228 30.300 -0.025 0.000 0.879 39 R HN 0.732 nan 8.270 nan 0.000 0.439 40 Q N 1.062 120.833 119.800 -0.048 0.000 2.295 40 Q HA 0.054 4.394 4.340 -0.000 0.000 0.259 40 Q C 0.936 176.869 176.000 -0.111 0.000 0.976 40 Q CA -0.225 55.539 55.803 -0.065 0.000 0.923 40 Q CB 2.077 30.785 28.738 -0.051 0.000 1.185 40 Q HN 0.121 nan 8.270 nan 0.000 0.410 41 V N 2.902 122.723 119.914 -0.155 0.000 2.719 41 V HA -0.184 3.936 4.120 -0.000 0.000 0.252 41 V C 1.548 177.347 176.094 -0.492 0.000 1.065 41 V CA 2.114 64.230 62.300 -0.307 0.000 1.086 41 V CB -0.266 31.410 31.823 -0.245 0.000 0.700 41 V HN 0.936 nan 8.190 nan 0.000 0.467 42 D N 0.875 121.121 120.400 -0.258 0.000 2.092 42 D HA -0.307 4.333 4.640 -0.000 0.000 0.193 42 D C 2.125 178.361 176.300 -0.107 0.000 0.994 42 D CA 2.017 55.925 54.000 -0.154 0.000 0.828 42 D CB -0.609 40.161 40.800 -0.049 0.000 0.963 42 D HN 0.517 nan 8.370 nan 0.000 0.450 43 R N -0.508 119.941 120.500 -0.084 0.000 2.148 43 R HA 0.033 4.373 4.340 -0.000 0.000 0.223 43 R C 2.439 178.724 176.300 -0.025 0.000 1.088 43 R CA 0.138 56.218 56.100 -0.033 0.000 0.985 43 R CB -0.279 30.007 30.300 -0.024 0.000 0.880 43 R HN 0.173 nan 8.270 nan 0.000 0.451 44 L N 0.649 121.825 121.223 -0.078 0.000 2.046 44 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 44 L C 2.052 178.955 176.870 0.054 0.000 1.077 44 L CA 1.899 56.718 54.840 -0.035 0.000 0.747 44 L CB -0.644 41.368 42.059 -0.078 0.000 0.896 44 L HN 0.165 nan 8.230 nan 0.000 0.432 45 H N -0.789 118.294 119.070 0.021 0.000 2.319 45 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 45 H C 2.151 177.493 175.328 0.024 0.000 1.092 45 H CA 1.690 57.751 56.048 0.021 0.000 1.302 45 H CB -0.336 29.435 29.762 0.014 0.000 1.373 45 H HN 0.425 nan 8.280 nan 0.000 0.497 46 E N 0.929 121.221 120.200 0.153 0.000 2.051 46 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 46 E C 2.361 179.009 176.600 0.080 0.000 0.991 46 E CA 1.369 57.825 56.400 0.093 0.000 0.799 46 E CB -0.289 29.448 29.700 0.062 0.000 0.748 46 E HN 0.349 nan 8.360 nan 0.000 0.449 47 A N 0.924 123.790 122.820 0.076 0.000 1.877 47 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 47 A C 2.486 180.130 177.584 0.099 0.000 1.186 47 A CA 2.138 54.223 52.037 0.081 0.000 0.620 47 A CB -1.145 17.896 19.000 0.069 0.000 0.822 47 A HN 0.425 nan 8.150 nan 0.000 0.443 48 A N -0.535 122.349 122.820 0.106 0.000 1.902 48 A HA -0.173 4.146 4.320 -0.000 0.000 0.217 48 A C 2.285 179.928 177.584 0.099 0.000 1.181 48 A CA 1.702 53.806 52.037 0.112 0.000 0.623 48 A CB -0.512 18.561 19.000 0.121 0.000 0.818 48 A HN 0.527 nan 8.150 nan 0.000 0.443 49 R N -0.442 120.108 120.500 0.083 0.000 2.073 49 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 49 R C 2.553 178.880 176.300 0.046 0.000 1.134 49 R CA 1.736 57.868 56.100 0.054 0.000 0.952 49 R CB -0.359 29.965 30.300 0.041 0.000 0.850 49 R HN 0.537 nan 8.270 nan 0.000 0.433 50 S N 0.391 116.122 115.700 0.052 0.000 2.382 50 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 50 S C 2.034 176.662 174.600 0.045 0.000 1.027 50 S CA 1.019 59.238 58.200 0.032 0.000 0.991 50 S CB -0.158 63.070 63.200 0.047 0.000 0.823 50 S HN 0.343 nan 8.310 nan 0.000 0.469 51 L N 0.860 122.170 121.223 0.144 0.000 2.027 51 L HA -0.087 4.253 4.340 -0.000 0.000 0.206 51 L C 2.736 179.739 176.870 0.220 0.000 1.074 51 L CA 1.526 56.539 54.840 0.289 0.000 0.745 51 L CB -0.474 41.752 42.059 0.278 0.000 0.898 51 L HN 0.289 nan 8.230 nan 0.000 0.433 52 K N 0.022 120.505 120.400 0.137 0.000 2.057 52 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 52 K C 1.961 178.588 176.600 0.045 0.000 1.049 52 K CA 1.476 57.826 56.287 0.106 0.000 0.931 52 K CB -0.168 32.380 32.500 0.080 0.000 0.714 52 K HN 0.390 nan 8.250 nan 0.000 0.440 53 E N 0.764 120.962 120.200 -0.003 0.000 2.152 53 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 53 E C 1.849 178.364 176.600 -0.141 0.000 0.983 53 E CA 0.913 57.282 56.400 -0.052 0.000 0.818 53 E CB 0.162 29.832 29.700 -0.049 0.000 0.758 53 E HN 0.243 nan 8.360 nan 0.000 0.467 54 K N -0.391 119.837 120.400 -0.286 0.000 2.166 54 K HA 0.017 4.336 4.320 -0.000 0.000 0.201 54 K C 1.121 177.293 176.600 -0.713 0.000 1.052 54 K CA 0.788 56.690 56.287 -0.641 0.000 0.969 54 K CB 0.260 32.081 32.500 -1.130 0.000 0.761 54 K HN 0.058 nan 8.250 nan 0.000 0.459 55 F N -0.915 119.059 119.950 0.040 0.000 2.728 55 F HA 0.295 4.822 4.527 -0.000 0.000 0.314 55 F C 1.132 176.962 175.800 0.049 0.000 1.094 55 F CA -0.046 57.980 58.000 0.042 0.000 1.217 55 F CB 0.745 39.773 39.000 0.047 0.000 1.056 55 F HN 0.081 nan 8.300 nan 0.000 0.577 56 G N 1.645 110.543 108.800 0.163 0.000 2.179 56 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.257 56 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.257 56 G C 0.183 175.186 174.900 0.170 0.000 1.010 56 G CA 0.331 45.510 45.100 0.131 0.000 0.736 56 G HN 0.499 nan 8.290 nan 0.000 0.513 57 V N -3.429 116.615 119.914 0.217 0.000 2.973 57 V HA 0.812 4.932 4.120 -0.000 0.000 0.314 57 V C 0.836 177.083 176.094 0.255 0.000 1.066 57 V CA -1.633 60.822 62.300 0.258 0.000 1.021 57 V CB 1.140 33.099 31.823 0.228 0.000 1.076 57 V HN 0.340 nan 8.190 nan 0.000 0.462 58 R N 1.000 121.701 120.500 0.334 0.000 2.491 58 R HA 0.637 4.977 4.340 -0.000 0.000 0.283 58 R C -1.097 175.352 176.300 0.249 0.000 1.072 58 R CA -0.275 55.949 56.100 0.207 0.000 1.048 58 R CB 1.229 31.565 30.300 0.060 0.000 0.983 58 R HN 0.663 nan 8.270 nan 0.000 0.450 59 V N 4.699 124.729 119.914 0.193 0.000 2.525 59 V HA 0.264 4.384 4.120 -0.000 0.000 0.299 59 V C -0.980 175.216 176.094 0.169 0.000 1.034 59 V CA -0.902 61.506 62.300 0.181 0.000 0.863 59 V CB 1.724 33.633 31.823 0.143 0.000 0.999 59 V HN 0.486 nan 8.190 nan 0.000 0.423 60 L N 4.413 125.761 121.223 0.207 0.000 2.307 60 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 60 L C -0.046 176.898 176.870 0.124 0.000 1.023 60 L CA 0.231 55.169 54.840 0.162 0.000 0.810 60 L CB 1.572 43.777 42.059 0.243 0.000 1.231 60 L HN 0.710 nan 8.230 nan 0.000 0.423 61 E N 4.002 124.261 120.200 0.099 0.000 2.197 61 E HA 0.521 4.871 4.350 -0.000 0.000 0.281 61 E C -1.229 175.411 176.600 0.066 0.000 0.995 61 E CA -0.735 55.718 56.400 0.088 0.000 0.808 61 E CB 2.075 31.845 29.700 0.117 0.000 1.093 61 E HN 0.427 nan 8.360 nan 0.000 0.394 62 V N 2.221 122.163 119.914 0.047 0.000 2.357 62 V HA 0.389 4.509 4.120 -0.000 0.000 0.281 62 V C -0.284 175.817 176.094 0.012 0.000 1.015 62 V CA -0.869 61.449 62.300 0.030 0.000 0.827 62 V CB 1.265 33.105 31.823 0.027 0.000 1.018 62 V HN 0.769 nan 8.190 nan 0.000 0.432 63 A N 5.683 128.506 122.820 0.005 0.000 2.506 63 A HA 0.778 5.098 4.320 -0.000 0.000 0.320 63 A C -0.078 177.496 177.584 -0.016 0.000 1.424 63 A CA -0.209 51.818 52.037 -0.016 0.000 1.044 63 A CB 0.136 19.114 19.000 -0.035 0.000 1.140 63 A HN 1.376 nan 8.150 nan 0.000 0.538 64 V N -0.821 119.081 119.914 -0.020 0.000 3.226 64 V HA 0.607 4.727 4.120 -0.000 0.000 0.304 64 V C -1.106 174.968 176.094 -0.033 0.000 1.336 64 V CA -1.092 61.194 62.300 -0.023 0.000 1.066 64 V CB 1.934 33.745 31.823 -0.020 0.000 1.087 64 V HN 0.517 nan 8.190 nan 0.000 0.451 65 D N 1.084 121.460 120.400 -0.040 0.000 2.380 65 D HA 0.353 4.993 4.640 -0.000 0.000 0.230 65 D C 1.088 177.342 176.300 -0.076 0.000 1.154 65 D CA 0.190 54.155 54.000 -0.060 0.000 0.859 65 D CB 1.593 42.359 40.800 -0.057 0.000 1.045 65 D HN 0.882 nan 8.370 nan 0.000 0.495 66 V N 2.360 122.223 119.914 -0.084 0.000 3.305 66 V HA 0.057 4.177 4.120 -0.000 0.000 0.269 66 V C 1.676 177.688 176.094 -0.136 0.000 1.157 66 V CA 1.200 63.444 62.300 -0.092 0.000 1.157 66 V CB -0.864 30.913 31.823 -0.077 0.000 0.772 66 V HN 0.487 nan 8.190 nan 0.000 0.498 67 A N 1.022 123.734 122.820 -0.179 0.000 2.238 67 A HA 0.300 4.620 4.320 -0.000 0.000 0.208 67 A C 1.238 178.720 177.584 -0.170 0.000 1.177 67 A CA 0.866 52.760 52.037 -0.237 0.000 0.804 67 A CB -0.746 18.030 19.000 -0.374 0.000 0.823 67 A HN 0.792 nan 8.150 nan 0.000 0.482 68 T N -4.997 109.486 114.554 -0.118 0.000 2.887 68 T HA 0.551 4.901 4.350 -0.000 0.000 0.288 68 T C -2.261 172.398 174.700 -0.068 0.000 1.021 68 T CA -1.902 60.150 62.100 -0.080 0.000 1.000 68 T CB 2.181 71.016 68.868 -0.055 0.000 1.034 68 T HN -0.077 nan 8.240 nan 0.000 0.467 69 P HA 0.002 nan 4.420 nan 0.000 0.217 69 P C 1.048 178.329 177.300 -0.032 0.000 1.151 69 P CA 0.963 64.038 63.100 -0.043 0.000 0.828 69 P CB 0.152 31.833 31.700 -0.031 0.000 0.788 70 E N -0.044 120.140 120.200 -0.027 0.000 2.077 70 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 70 E C 2.345 178.932 176.600 -0.022 0.000 0.989 70 E CA 1.632 58.020 56.400 -0.020 0.000 0.800 70 E CB -1.519 28.172 29.700 -0.015 0.000 0.746 70 E HN 0.244 nan 8.360 nan 0.000 0.452 71 G N 0.508 109.289 108.800 -0.031 0.000 2.446 71 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 71 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 71 G C 1.760 176.643 174.900 -0.029 0.000 1.168 71 G CA 1.055 46.136 45.100 -0.031 0.000 0.771 71 G HN 0.205 nan 8.290 nan 0.000 0.551 72 V N 1.421 121.313 119.914 -0.037 0.000 2.343 72 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 72 V C 2.604 178.687 176.094 -0.018 0.000 1.051 72 V CA 2.196 64.477 62.300 -0.031 0.000 1.036 72 V CB -0.464 31.333 31.823 -0.043 0.000 0.654 72 V HN 0.278 nan 8.190 nan 0.000 0.451 73 D N 0.522 120.912 120.400 -0.017 0.000 2.123 73 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 73 D C 2.220 178.518 176.300 -0.004 0.000 0.992 73 D CA 1.753 55.748 54.000 -0.009 0.000 0.833 73 D CB -0.376 40.418 40.800 -0.009 0.000 0.954 73 D HN 0.462 nan 8.370 nan 0.000 0.455 74 A N 0.491 123.308 122.820 -0.006 0.000 1.902 74 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 74 A C 2.550 180.137 177.584 0.006 0.000 1.181 74 A CA 1.204 53.241 52.037 -0.001 0.000 0.623 74 A CB -0.697 18.302 19.000 -0.003 0.000 0.818 74 A HN 0.152 nan 8.150 nan 0.000 0.443 75 V N -0.334 119.582 119.914 0.004 0.000 2.295 75 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 75 V C 2.587 178.693 176.094 0.020 0.000 1.049 75 V CA 1.980 64.287 62.300 0.012 0.000 1.024 75 V CB -0.813 31.011 31.823 0.002 0.000 0.648 75 V HN 0.371 nan 8.190 nan 0.000 0.447 76 V N 0.213 120.134 119.914 0.012 0.000 2.332 76 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 76 V C 2.570 178.677 176.094 0.023 0.000 1.055 76 V CA 2.391 64.701 62.300 0.016 0.000 1.038 76 V CB -0.643 31.185 31.823 0.009 0.000 0.651 76 V HN 0.635 nan 8.190 nan 0.000 0.450 77 E N 0.271 120.481 120.200 0.016 0.000 2.152 77 E HA -0.120 4.229 4.350 -0.000 0.000 0.192 77 E C 2.282 178.892 176.600 0.017 0.000 0.983 77 E CA 1.528 57.935 56.400 0.013 0.000 0.818 77 E CB -0.329 29.374 29.700 0.005 0.000 0.758 77 E HN 0.519 nan 8.360 nan 0.000 0.467 78 S N -0.658 115.057 115.700 0.025 0.000 2.368 78 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 78 S C 1.949 176.588 174.600 0.064 0.000 1.030 78 S CA 1.154 59.372 58.200 0.031 0.000 0.999 78 S CB -0.247 62.978 63.200 0.042 0.000 0.844 78 S HN 0.175 nan 8.310 nan 0.000 0.459 79 V N 1.936 121.910 119.914 0.100 0.000 2.307 79 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 79 V C 2.535 178.717 176.094 0.147 0.000 1.045 79 V CA 1.685 64.096 62.300 0.185 0.000 1.024 79 V CB -0.614 31.282 31.823 0.122 0.000 0.651 79 V HN 0.386 nan 8.190 nan 0.000 0.449 80 R N 0.834 121.379 120.500 0.075 0.000 2.082 80 R HA -0.203 4.136 4.340 -0.000 0.000 0.234 80 R C 2.612 178.927 176.300 0.024 0.000 1.136 80 R CA 2.344 58.473 56.100 0.049 0.000 0.935 80 R CB -0.462 29.854 30.300 0.027 0.000 0.842 80 R HN 0.672 nan 8.270 nan 0.000 0.430 81 S N -0.588 115.111 115.700 -0.002 0.000 2.383 81 S HA -0.036 4.434 4.470 -0.000 0.000 0.227 81 S C 2.072 176.612 174.600 -0.100 0.000 1.026 81 S CA 1.372 59.549 58.200 -0.039 0.000 0.981 81 S CB -0.037 63.139 63.200 -0.039 0.000 0.818 81 S HN 0.277 nan 8.310 nan 0.000 0.472 82 S N 0.537 116.145 115.700 -0.155 0.000 2.395 82 S HA 0.294 4.764 4.470 -0.000 0.000 0.225 82 S C 0.869 175.116 174.600 -0.588 0.000 1.027 82 S CA 0.829 58.773 58.200 -0.426 0.000 0.965 82 S CB -0.265 62.565 63.200 -0.616 0.000 0.812 82 S HN 0.630 nan 8.310 nan 0.000 0.482 83 F N -0.669 119.267 119.950 -0.024 0.000 2.831 83 F HA 0.389 4.916 4.527 -0.000 0.000 0.334 83 F C 1.791 177.584 175.800 -0.012 0.000 1.071 83 F CA 0.270 58.258 58.000 -0.020 0.000 1.172 83 F CB 0.409 39.401 39.000 -0.012 0.000 1.054 83 F HN 0.272 nan 8.300 nan 0.000 0.572 84 G N 0.336 109.215 108.800 0.131 0.000 2.527 84 G HA2 0.058 4.018 3.960 -0.000 0.000 0.218 84 G HA3 0.058 4.018 3.960 -0.000 0.000 0.218 84 G C 0.582 175.530 174.900 0.081 0.000 1.177 84 G CA -0.066 45.084 45.100 0.082 0.000 0.695 84 G HN 0.991 nan 8.290 nan 0.000 0.517 85 G N -0.998 107.866 108.800 0.107 0.000 2.451 85 G HA2 0.760 4.720 3.960 -0.000 0.000 0.292 85 G HA3 0.760 4.720 3.960 -0.000 0.000 0.292 85 G C -0.778 174.139 174.900 0.028 0.000 1.427 85 G CA 0.857 45.992 45.100 0.058 0.000 0.792 85 G HN 1.805 nan 8.290 nan 0.000 0.498 86 A N -0.691 122.118 122.820 -0.019 0.000 2.306 86 A HA 0.724 5.044 4.320 -0.000 0.000 0.330 86 A C 0.329 177.861 177.584 -0.086 0.000 1.146 86 A CA -0.344 51.642 52.037 -0.085 0.000 0.827 86 A CB 1.050 19.995 19.000 -0.091 0.000 1.178 86 A HN 0.502 nan 8.150 nan 0.000 0.490 87 D N 0.300 120.624 120.400 -0.128 0.000 2.338 87 D HA 0.183 4.823 4.640 -0.000 0.000 0.208 87 D C -0.095 176.125 176.300 -0.133 0.000 0.997 87 D CA 1.235 55.167 54.000 -0.113 0.000 0.880 87 D CB 0.457 41.185 40.800 -0.119 0.000 0.980 87 D HN 0.491 nan 8.370 nan 0.000 0.509 88 I N 1.271 121.728 120.570 -0.189 0.000 2.569 88 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 88 I C -1.375 174.622 176.117 -0.200 0.000 1.088 88 I CA -0.974 60.196 61.300 -0.217 0.000 1.047 88 I CB 2.973 40.738 38.000 -0.393 0.000 1.237 88 I HN -0.231 nan 8.210 nan 0.000 0.421 89 L N 7.978 129.121 121.223 -0.134 0.000 2.381 89 L HA 0.661 5.001 4.340 -0.000 0.000 0.274 89 L C -1.369 175.457 176.870 -0.073 0.000 0.988 89 L CA -0.415 54.361 54.840 -0.106 0.000 0.824 89 L CB 1.861 43.874 42.059 -0.077 0.000 1.263 89 L HN 0.315 nan 8.230 nan 0.000 0.410 90 V N 5.241 125.133 119.914 -0.037 0.000 2.334 90 V HA 0.433 4.553 4.120 -0.000 0.000 0.281 90 V C -0.160 175.948 176.094 0.023 0.000 1.016 90 V CA -0.690 61.639 62.300 0.049 0.000 0.832 90 V CB 1.157 33.075 31.823 0.159 0.000 0.999 90 V HN 0.743 nan 8.190 nan 0.000 0.439 91 N N 4.101 122.806 118.700 0.009 0.000 2.402 91 N HA 0.104 4.844 4.740 -0.000 0.000 0.252 91 N C 0.608 176.175 175.510 0.095 0.000 1.118 91 N CA 0.182 53.263 53.050 0.051 0.000 0.945 91 N CB 1.047 39.598 38.487 0.107 0.000 1.147 91 N HN 0.798 nan 8.380 nan 0.000 0.495 92 N N 1.398 120.134 118.700 0.060 0.000 2.360 92 N HA 0.058 4.798 4.740 -0.000 0.000 0.211 92 N C -0.077 175.471 175.510 0.063 0.000 1.147 92 N CA -0.262 52.820 53.050 0.054 0.000 0.866 92 N CB 0.365 38.837 38.487 -0.024 0.000 1.206 92 N HN 0.418 nan 8.380 nan 0.000 0.478 93 A N 0.234 123.084 122.820 0.049 0.000 2.566 93 A HA 0.500 4.820 4.320 -0.000 0.000 0.245 93 A C 0.693 178.351 177.584 0.124 0.000 1.056 93 A CA 0.949 53.018 52.037 0.053 0.000 0.757 93 A CB -0.752 18.252 19.000 0.005 0.000 0.979 93 A HN 0.512 nan 8.150 nan 0.000 0.508 94 G N -0.184 108.719 108.800 0.171 0.000 2.349 94 G HA2 0.618 4.578 3.960 -0.000 0.000 0.294 94 G HA3 0.618 4.578 3.960 -0.000 0.000 0.294 94 G C -0.869 174.258 174.900 0.378 0.000 1.380 94 G CA 0.305 45.632 45.100 0.378 0.000 0.811 94 G HN 1.370 nan 8.290 nan 0.000 0.519 95 T N -1.526 113.402 114.554 0.624 0.000 2.885 95 T HA 0.646 4.996 4.350 -0.000 0.000 0.322 95 T C 0.602 175.622 174.700 0.533 0.000 1.387 95 T CA 0.651 62.994 62.100 0.406 0.000 1.041 95 T CB 1.138 70.152 68.868 0.243 0.000 1.287 95 T HN 1.714 nan 8.240 nan 0.000 0.491 96 G N 1.746 110.616 108.800 0.116 0.000 2.699 96 G HA2 0.501 4.460 3.960 -0.000 0.000 0.246 96 G HA3 0.501 4.460 3.960 -0.000 0.000 0.246 96 G C 0.247 175.170 174.900 0.038 0.000 1.219 96 G CA 0.322 45.262 45.100 -0.266 0.000 0.866 96 G HN 1.184 nan 8.290 nan 0.000 0.572 97 S N -1.062 114.533 115.700 -0.175 0.000 2.841 97 S HA 0.717 5.187 4.470 -0.000 0.000 0.318 97 S C -0.587 173.933 174.600 -0.134 0.000 1.127 97 S CA -0.832 57.260 58.200 -0.181 0.000 0.883 97 S CB 2.347 65.190 63.200 -0.594 0.000 1.271 97 S HN 0.834 nan 8.310 nan 0.000 0.567 98 N N 1.196 119.809 118.700 -0.146 0.000 3.547 98 N HA 0.203 4.943 4.740 -0.000 0.000 0.203 98 N C -1.706 173.743 175.510 -0.102 0.000 1.410 98 N CA -0.086 52.916 53.050 -0.080 0.000 0.811 98 N CB 0.723 39.157 38.487 -0.087 0.000 1.665 98 N HN 0.908 nan 8.380 nan 0.000 0.686 99 E N -0.093 120.045 120.200 -0.103 0.000 2.435 99 E HA 0.398 4.748 4.350 -0.000 0.000 0.277 99 E C -1.240 175.349 176.600 -0.019 0.000 1.106 99 E CA -0.648 55.708 56.400 -0.074 0.000 0.868 99 E CB 0.482 30.102 29.700 -0.135 0.000 1.454 99 E HN 0.250 nan 8.360 nan 0.000 0.452 100 T N -1.892 112.680 114.554 0.031 0.000 2.918 100 T HA 0.563 4.913 4.350 -0.000 0.000 0.286 100 T C 1.507 176.274 174.700 0.110 0.000 1.026 100 T CA -0.763 61.388 62.100 0.085 0.000 1.031 100 T CB 0.809 69.744 68.868 0.112 0.000 1.046 100 T HN 0.471 nan 8.240 nan 0.000 0.479 101 I N 0.835 121.509 120.570 0.174 0.000 2.286 101 I HA -0.157 4.012 4.170 -0.000 0.000 0.248 101 I C 2.420 178.668 176.117 0.218 0.000 1.115 101 I CA 1.123 62.598 61.300 0.291 0.000 1.392 101 I CB -0.313 37.858 38.000 0.285 0.000 1.065 101 I HN 0.560 nan 8.210 nan 0.000 0.418 102 M N -0.043 119.644 119.600 0.145 0.000 2.213 102 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 102 M C 1.928 178.291 176.300 0.104 0.000 1.062 102 M CA 1.750 57.115 55.300 0.108 0.000 1.105 102 M CB -0.995 31.655 32.600 0.084 0.000 1.385 102 M HN 0.315 nan 8.290 nan 0.000 0.417 103 E N -0.453 119.809 120.200 0.104 0.000 2.340 103 E HA 0.254 4.604 4.350 -0.000 0.000 0.198 103 E C 0.564 177.219 176.600 0.091 0.000 0.961 103 E CA -0.071 56.378 56.400 0.082 0.000 0.905 103 E CB 0.249 29.984 29.700 0.060 0.000 0.884 103 E HN 0.331 nan 8.360 nan 0.000 0.491 104 A N 1.898 124.786 122.820 0.113 0.000 2.511 104 A HA 0.403 4.723 4.320 -0.000 0.000 0.242 104 A C 0.351 178.044 177.584 0.182 0.000 1.069 104 A CA 0.132 52.224 52.037 0.092 0.000 0.763 104 A CB 0.136 19.116 19.000 -0.034 0.000 1.001 104 A HN 0.222 nan 8.150 nan 0.000 0.498 105 A N 2.195 125.092 122.820 0.130 0.000 2.425 105 A HA 0.365 4.685 4.320 -0.000 0.000 0.249 105 A C 0.854 178.611 177.584 0.289 0.000 1.084 105 A CA -0.051 52.081 52.037 0.159 0.000 0.781 105 A CB 0.041 19.097 19.000 0.092 0.000 1.019 105 A HN 0.848 nan 8.150 nan 0.000 0.490 106 D N 0.536 121.088 120.400 0.253 0.000 2.172 106 D HA -0.193 4.447 4.640 -0.000 0.000 0.196 106 D C 1.660 178.131 176.300 0.285 0.000 0.999 106 D CA 1.769 55.936 54.000 0.278 0.000 0.856 106 D CB 0.023 40.896 40.800 0.121 0.000 0.934 106 D HN 0.812 nan 8.370 nan 0.000 0.453 107 E N 0.977 121.293 120.200 0.194 0.000 2.204 107 E HA -0.193 4.156 4.350 -0.000 0.000 0.194 107 E C 1.821 178.547 176.600 0.210 0.000 0.989 107 E CA 0.794 57.297 56.400 0.172 0.000 0.824 107 E CB 0.087 29.852 29.700 0.107 0.000 0.756 107 E HN 0.223 nan 8.360 nan 0.000 0.477 108 K N -0.379 120.133 120.400 0.186 0.000 2.031 108 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 108 K C 1.942 178.723 176.600 0.302 0.000 1.049 108 K CA 1.308 57.697 56.287 0.172 0.000 0.939 108 K CB -0.299 32.213 32.500 0.019 0.000 0.717 108 K HN 0.079 nan 8.250 nan 0.000 0.438 109 W N 1.518 122.948 121.300 0.217 0.000 2.304 109 W HA -0.258 4.402 4.660 -0.000 0.000 0.315 109 W C 2.545 179.226 176.519 0.270 0.000 1.233 109 W CA 1.613 59.084 57.345 0.209 0.000 1.261 109 W CB -0.502 29.013 29.460 0.092 0.000 1.150 109 W HN 0.312 nan 8.180 nan 0.000 0.494 110 Q N -0.226 119.847 119.800 0.454 0.000 2.079 110 Q HA -0.216 4.124 4.340 -0.000 0.000 0.200 110 Q C 2.024 178.237 176.000 0.356 0.000 0.974 110 Q CA 1.931 57.949 55.803 0.358 0.000 0.840 110 Q CB -0.941 27.945 28.738 0.247 0.000 0.898 110 Q HN 0.380 nan 8.270 nan 0.000 0.430 111 F N -0.585 119.457 119.950 0.153 0.000 2.095 111 F HA -0.253 4.273 4.527 -0.000 0.000 0.298 111 F C 1.322 177.056 175.800 -0.109 0.000 1.104 111 F CA 1.636 59.625 58.000 -0.017 0.000 1.232 111 F CB -0.266 38.666 39.000 -0.113 0.000 0.987 111 F HN 0.153 nan 8.300 nan 0.000 0.475 112 Y N -0.749 119.670 120.300 0.198 0.000 2.314 112 Y HA -0.211 4.339 4.550 -0.000 0.000 0.293 112 Y C 2.454 178.342 175.900 -0.020 0.000 1.129 112 Y CA 1.499 59.570 58.100 -0.049 0.000 1.201 112 Y CB -1.078 37.423 38.460 0.068 0.000 0.999 112 Y HN 0.352 nan 8.280 nan 0.000 0.541 113 W N 1.764 123.141 121.300 0.129 0.000 2.335 113 W HA -0.231 4.429 4.660 -0.000 0.000 0.311 113 W C 1.452 177.937 176.519 -0.056 0.000 1.213 113 W CA 2.001 59.385 57.345 0.065 0.000 1.274 113 W CB -0.005 29.517 29.460 0.103 0.000 1.148 113 W HN 0.126 nan 8.180 nan 0.000 0.498 114 E N 0.723 120.866 120.200 -0.096 0.000 2.077 114 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 114 E C 2.059 178.430 176.600 -0.381 0.000 0.989 114 E CA 1.533 57.760 56.400 -0.287 0.000 0.800 114 E CB -1.004 28.576 29.700 -0.201 0.000 0.746 114 E HN 0.348 nan 8.360 nan 0.000 0.452 115 L N 0.237 121.179 121.223 -0.469 0.000 2.044 115 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 115 L C 1.996 178.704 176.870 -0.269 0.000 1.075 115 L CA 1.925 56.476 54.840 -0.483 0.000 0.747 115 L CB -0.423 41.163 42.059 -0.788 0.000 0.903 115 L HN 0.128 nan 8.230 nan 0.000 0.435 116 H N -2.652 116.308 119.070 -0.182 0.000 2.497 116 H HA 0.113 4.669 4.556 -0.000 0.000 0.282 116 H C 1.746 176.935 175.328 -0.230 0.000 1.003 116 H CA 0.779 56.749 56.048 -0.130 0.000 1.307 116 H CB 0.710 30.448 29.762 -0.040 0.000 1.437 116 H HN 0.213 nan 8.280 nan 0.000 0.544 117 V N -0.122 119.613 119.914 -0.298 0.000 2.840 117 V HA -0.089 4.031 4.120 -0.000 0.000 0.234 117 V C 1.903 177.545 176.094 -0.753 0.000 1.159 117 V CA 0.493 62.425 62.300 -0.613 0.000 1.194 117 V CB 0.094 31.324 31.823 -0.988 0.000 0.971 117 V HN 0.288 nan 8.190 nan 0.000 0.494 118 M N 0.639 119.754 119.600 -0.809 0.000 2.296 118 M HA 0.009 4.489 4.480 -0.000 0.000 0.265 118 M C 2.341 178.398 176.300 -0.406 0.000 1.064 118 M CA 1.752 56.675 55.300 -0.629 0.000 1.109 118 M CB -1.487 30.804 32.600 -0.515 0.000 1.396 118 M HN 0.404 nan 8.290 nan 0.000 0.430 119 A N 0.493 123.117 122.820 -0.327 0.000 1.908 119 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 119 A C 2.440 179.924 177.584 -0.167 0.000 1.181 119 A CA 2.242 54.156 52.037 -0.205 0.000 0.627 119 A CB -0.827 18.078 19.000 -0.157 0.000 0.818 119 A HN 0.475 nan 8.150 nan 0.000 0.445 120 A N -0.837 121.860 122.820 -0.205 0.000 1.929 120 A HA 0.117 4.437 4.320 -0.000 0.000 0.216 120 A C 2.204 179.675 177.584 -0.189 0.000 1.176 120 A CA 1.458 53.448 52.037 -0.078 0.000 0.628 120 A CB -0.778 18.256 19.000 0.057 0.000 0.816 120 A HN 0.350 nan 8.150 nan 0.000 0.444 121 V N 0.158 119.690 119.914 -0.636 0.000 2.287 121 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 121 V C 2.667 178.678 176.094 -0.139 0.000 1.053 121 V CA 2.400 64.379 62.300 -0.536 0.000 1.027 121 V CB -0.782 30.691 31.823 -0.584 0.000 0.646 121 V HN 0.536 nan 8.190 nan 0.000 0.447 122 R N -0.585 119.822 120.500 -0.156 0.000 2.090 122 R HA 0.001 4.341 4.340 -0.000 0.000 0.228 122 R C 2.265 178.548 176.300 -0.029 0.000 1.110 122 R CA 1.081 57.134 56.100 -0.078 0.000 0.973 122 R CB -0.354 29.889 30.300 -0.094 0.000 0.869 122 R HN 0.400 nan 8.270 nan 0.000 0.440 123 L N 0.149 121.359 121.223 -0.022 0.000 2.131 123 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 123 L C 2.585 179.483 176.870 0.047 0.000 1.092 123 L CA 1.175 56.022 54.840 0.011 0.000 0.759 123 L CB -0.441 41.624 42.059 0.010 0.000 0.903 123 L HN 0.238 nan 8.230 nan 0.000 0.435 124 A N -0.097 122.784 122.820 0.102 0.000 1.873 124 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 124 A C 2.405 180.041 177.584 0.087 0.000 1.186 124 A CA 1.142 53.262 52.037 0.138 0.000 0.616 124 A CB -0.400 18.772 19.000 0.288 0.000 0.823 124 A HN 0.263 nan 8.150 nan 0.000 0.442 125 R N -0.907 119.638 120.500 0.075 0.000 2.105 125 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 125 R C 2.275 178.593 176.300 0.029 0.000 1.135 125 R CA 1.315 57.444 56.100 0.048 0.000 0.967 125 R CB -0.517 29.801 30.300 0.031 0.000 0.861 125 R HN 0.547 nan 8.270 nan 0.000 0.442 126 G N 0.123 108.936 108.800 0.022 0.000 2.453 126 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.215 126 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.215 126 G C 1.352 176.261 174.900 0.015 0.000 1.147 126 G CA 0.060 45.167 45.100 0.013 0.000 0.802 126 G HN 0.126 nan 8.290 nan 0.000 0.535 127 L N 0.045 121.278 121.223 0.017 0.000 2.515 127 L HA 0.174 4.514 4.340 -0.000 0.000 0.223 127 L C 2.662 179.537 176.870 0.009 0.000 1.079 127 L CA -0.122 54.724 54.840 0.010 0.000 0.857 127 L CB 0.208 42.268 42.059 0.002 0.000 1.050 127 L HN -0.003 nan 8.230 nan 0.000 0.476 128 V N 1.224 121.148 119.914 0.017 0.000 2.392 128 V HA -0.164 3.956 4.120 -0.000 0.000 0.249 128 V C -0.280 175.818 176.094 0.008 0.000 1.059 128 V CA 2.072 64.379 62.300 0.013 0.000 1.051 128 V CB -1.214 30.621 31.823 0.021 0.000 0.658 128 V HN 0.317 nan 8.190 nan 0.000 0.455 129 P HA -0.101 nan 4.420 nan 0.000 0.216 129 P C 1.697 179.002 177.300 0.007 0.000 1.153 129 P CA 1.819 64.924 63.100 0.009 0.000 0.848 129 P CB -0.307 31.399 31.700 0.011 0.000 0.787 130 G N -0.804 108.002 108.800 0.009 0.000 2.422 130 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 130 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 130 G C 1.545 176.448 174.900 0.004 0.000 1.140 130 G CA 0.656 45.763 45.100 0.010 0.000 0.775 130 G HN 0.212 nan 8.290 nan 0.000 0.545 131 M N -0.082 119.517 119.600 -0.003 0.000 2.099 131 M HA 0.045 4.525 4.480 -0.000 0.000 0.262 131 M C 2.609 178.904 176.300 -0.010 0.000 1.067 131 M CA 1.444 56.736 55.300 -0.013 0.000 1.124 131 M CB -0.120 32.468 32.600 -0.020 0.000 1.353 131 M HN 0.243 nan 8.290 nan 0.000 0.410 132 R N 0.177 120.674 120.500 -0.005 0.000 2.094 132 R HA -0.196 4.143 4.340 -0.000 0.000 0.239 132 R C 1.971 178.269 176.300 -0.002 0.000 1.137 132 R CA 2.088 58.185 56.100 -0.004 0.000 0.943 132 R CB -0.520 29.779 30.300 -0.001 0.000 0.850 132 R HN 0.510 nan 8.270 nan 0.000 0.433 133 A N 0.600 123.421 122.820 0.002 0.000 2.070 133 A HA -0.115 4.204 4.320 -0.000 0.000 0.220 133 A C 1.931 179.517 177.584 0.004 0.000 1.159 133 A CA 1.237 53.277 52.037 0.004 0.000 0.656 133 A CB -0.295 18.710 19.000 0.007 0.000 0.800 133 A HN 0.369 nan 8.150 nan 0.000 0.453 134 R N -1.557 118.944 120.500 0.002 0.000 2.310 134 R HA 0.222 4.562 4.340 -0.000 0.000 0.202 134 R C 1.217 177.515 176.300 -0.004 0.000 0.933 134 R CA 0.560 56.661 56.100 0.001 0.000 1.054 134 R CB 0.019 30.318 30.300 -0.001 0.000 0.985 134 R HN 0.652 nan 8.270 nan 0.000 0.489 135 G N -0.517 108.280 108.800 -0.005 0.000 2.179 135 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 135 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 135 G C 0.333 175.226 174.900 -0.011 0.000 0.990 135 G CA -0.410 44.686 45.100 -0.006 0.000 0.646 135 G HN 0.754 nan 8.290 nan 0.000 0.517 136 G N -2.052 106.739 108.800 -0.015 0.000 2.334 136 G HA2 0.656 4.616 3.960 -0.000 0.000 0.315 136 G HA3 0.656 4.616 3.960 -0.000 0.000 0.315 136 G C 0.339 175.222 174.900 -0.029 0.000 1.284 136 G CA 1.072 46.160 45.100 -0.020 0.000 0.985 136 G HN 2.450 nan 8.290 nan 0.000 0.504 137 G N -1.837 106.943 108.800 -0.034 0.000 2.317 137 G HA2 0.812 4.772 3.960 -0.000 0.000 0.293 137 G HA3 0.812 4.772 3.960 -0.000 0.000 0.293 137 G C -0.929 173.944 174.900 -0.044 0.000 1.287 137 G CA 0.979 46.051 45.100 -0.045 0.000 0.850 137 G HN 2.433 nan 8.290 nan 0.000 0.515 138 A N -0.538 122.251 122.820 -0.053 0.000 2.393 138 A HA 0.862 5.182 4.320 -0.000 0.000 0.306 138 A C -0.946 176.608 177.584 -0.049 0.000 1.050 138 A CA -0.523 51.490 52.037 -0.040 0.000 0.724 138 A CB 1.145 20.131 19.000 -0.024 0.000 1.248 138 A HN 0.920 nan 8.150 nan 0.000 0.424 139 I N 3.196 123.736 120.570 -0.050 0.000 2.498 139 I HA 0.437 4.607 4.170 -0.000 0.000 0.290 139 I C -1.032 175.008 176.117 -0.128 0.000 1.032 139 I CA -0.594 60.646 61.300 -0.099 0.000 1.073 139 I CB 1.827 39.763 38.000 -0.106 0.000 1.251 139 I HN 0.404 nan 8.210 nan 0.000 0.426 140 I N 4.821 125.300 120.570 -0.150 0.000 2.569 140 I HA 0.378 4.548 4.170 -0.000 0.000 0.296 140 I C -0.625 175.345 176.117 -0.245 0.000 1.028 140 I CA -0.794 60.457 61.300 -0.082 0.000 1.082 140 I CB 1.693 39.776 38.000 0.138 0.000 1.264 140 I HN 0.546 nan 8.210 nan 0.000 0.429 141 H N 3.222 122.356 119.070 0.107 0.000 2.587 141 H HA 0.277 4.833 4.556 -0.000 0.000 0.325 141 H C -0.063 175.331 175.328 0.109 0.000 1.012 141 H CA -0.493 55.620 56.048 0.108 0.000 1.213 141 H CB 1.158 30.965 29.762 0.075 0.000 1.431 141 H HN 0.335 nan 8.280 nan 0.000 0.492 142 N N 2.970 121.831 118.700 0.268 0.000 2.482 142 N HA 0.216 4.956 4.740 -0.000 0.000 0.242 142 N C -0.048 175.525 175.510 0.105 0.000 1.100 142 N CA -0.115 53.091 53.050 0.261 0.000 0.946 142 N CB 0.576 39.278 38.487 0.357 0.000 1.227 142 N HN 0.723 nan 8.380 nan 0.000 0.508 143 A N 2.777 125.605 122.820 0.014 0.000 2.901 143 A HA 0.581 4.901 4.320 -0.000 0.000 0.212 143 A C 0.390 177.911 177.584 -0.104 0.000 2.026 143 A CA 0.513 52.492 52.037 -0.096 0.000 0.806 143 A CB -0.489 18.437 19.000 -0.123 0.000 1.353 143 A HN 0.724 nan 8.150 nan 0.000 0.496 144 S N -3.360 112.275 115.700 -0.109 0.000 2.735 144 S HA 0.149 4.619 4.470 -0.000 0.000 0.279 144 S C 0.288 174.869 174.600 -0.031 0.000 0.989 144 S CA 0.052 58.243 58.200 -0.015 0.000 0.883 144 S CB -0.438 62.804 63.200 0.070 0.000 1.117 144 S HN 1.103 nan 8.310 nan 0.000 0.458 145 I N 1.985 122.589 120.570 0.056 0.000 2.399 145 I HA -0.127 4.043 4.170 -0.000 0.000 0.254 145 I C 1.948 178.151 176.117 0.144 0.000 1.146 145 I CA 2.029 63.431 61.300 0.170 0.000 1.412 145 I CB -0.173 37.940 38.000 0.187 0.000 1.076 145 I HN 0.739 nan 8.210 nan 0.000 0.432 146 C N 1.003 120.367 119.300 0.107 0.000 2.472 146 C HA 0.085 4.545 4.460 -0.000 0.000 0.278 146 C C 2.899 177.904 174.990 0.026 0.000 1.447 146 C CA 0.586 59.657 59.018 0.088 0.000 1.773 146 C CB -1.709 26.144 27.740 0.188 0.000 1.793 146 C HN 0.677 nan 8.230 nan 0.000 0.544 147 A N 0.720 123.534 122.820 -0.011 0.000 2.067 147 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 147 A C 2.125 179.732 177.584 0.037 0.000 1.158 147 A CA 2.112 54.129 52.037 -0.033 0.000 0.661 147 A CB -0.284 18.668 19.000 -0.080 0.000 0.801 147 A HN 0.626 nan 8.150 nan 0.000 0.452 148 V N -4.234 115.740 119.914 0.099 0.000 3.359 148 V HA 0.252 4.372 4.120 -0.000 0.000 0.245 148 V C 0.695 176.842 176.094 0.088 0.000 1.247 148 V CA 0.590 62.959 62.300 0.115 0.000 1.145 148 V CB -0.226 31.711 31.823 0.190 0.000 0.906 148 V HN 0.408 nan 8.190 nan 0.000 0.464 149 Q N 2.734 122.592 119.800 0.096 0.000 2.523 149 Q HA 0.465 4.804 4.340 -0.000 0.000 0.251 149 Q C -2.821 173.217 176.000 0.064 0.000 1.033 149 Q CA -2.225 53.621 55.803 0.072 0.000 0.746 149 Q CB 2.138 30.917 28.738 0.068 0.000 1.189 149 Q HN 0.426 nan 8.270 nan 0.000 0.508 150 P HA 0.092 nan 4.420 nan 0.000 0.279 150 P C -0.665 176.648 177.300 0.022 0.000 1.239 150 P CA -0.132 62.991 63.100 0.039 0.000 0.789 150 P CB 1.161 32.891 31.700 0.049 0.000 0.933 151 L N 4.325 125.499 121.223 -0.081 0.000 2.305 151 L HA 0.201 4.541 4.340 -0.000 0.000 0.281 151 L C 2.048 178.748 176.870 -0.283 0.000 1.085 151 L CA -0.729 53.986 54.840 -0.209 0.000 0.813 151 L CB 0.622 42.376 42.059 -0.508 0.000 1.157 151 L HN 0.602 nan 8.230 nan 0.000 0.436 152 W N 3.443 124.696 121.300 -0.079 0.000 2.325 152 W HA -0.269 4.391 4.660 -0.000 0.000 0.299 152 W C 1.404 177.924 176.519 0.003 0.000 1.215 152 W CA 1.074 58.424 57.345 0.008 0.000 1.244 152 W CB -1.080 28.441 29.460 0.102 0.000 1.140 152 W HN 0.730 nan 8.180 nan 0.000 0.523 153 Y N 2.289 121.992 120.300 -0.995 0.000 2.529 153 Y HA 0.228 4.778 4.550 -0.000 0.000 0.290 153 Y C 0.634 176.263 175.900 -0.452 0.000 1.177 153 Y CA 0.694 58.212 58.100 -0.969 0.000 1.305 153 Y CB -1.048 36.536 38.460 -1.460 0.000 1.047 153 Y HN 0.196 nan 8.280 nan 0.000 0.522 154 E N 0.590 120.460 120.200 -0.549 0.000 3.935 154 E HA 0.241 4.590 4.350 -0.000 0.000 0.226 154 E C -2.561 173.902 176.600 -0.228 0.000 1.220 154 E CA -2.064 54.116 56.400 -0.366 0.000 1.226 154 E CB 0.898 30.326 29.700 -0.453 0.000 1.237 154 E HN 0.090 nan 8.360 nan 0.000 0.417 155 P HA -0.182 nan 4.420 nan 0.000 0.215 155 P C 1.469 178.675 177.300 -0.156 0.000 1.153 155 P CA 1.040 64.098 63.100 -0.070 0.000 0.853 155 P CB 0.236 31.953 31.700 0.027 0.000 0.788 156 I N -1.866 118.413 120.570 -0.485 0.000 2.179 156 I HA -0.276 3.894 4.170 -0.000 0.000 0.242 156 I C 2.773 178.719 176.117 -0.284 0.000 1.088 156 I CA 1.596 62.479 61.300 -0.695 0.000 1.357 156 I CB -0.994 36.326 38.000 -1.134 0.000 1.051 156 I HN -0.125 nan 8.210 nan 0.000 0.409 157 Y N 2.638 122.689 120.300 -0.415 0.000 2.081 157 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 157 Y C 2.508 178.370 175.900 -0.064 0.000 1.163 157 Y CA 1.928 59.928 58.100 -0.167 0.000 1.135 157 Y CB -0.394 37.954 38.460 -0.187 0.000 0.970 157 Y HN 0.204 nan 8.280 nan 0.000 0.498 158 N N -0.171 118.540 118.700 0.018 0.000 2.069 158 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 158 N C 2.002 177.509 175.510 -0.005 0.000 1.031 158 N CA 1.829 54.870 53.050 -0.016 0.000 0.852 158 N CB -0.823 37.679 38.487 0.026 0.000 1.018 158 N HN 0.320 nan 8.380 nan 0.000 0.423 159 V N 1.393 121.355 119.914 0.079 0.000 2.295 159 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 159 V C 2.595 178.788 176.094 0.166 0.000 1.049 159 V CA 2.225 64.624 62.300 0.165 0.000 1.024 159 V CB -1.137 30.895 31.823 0.349 0.000 0.648 159 V HN 0.546 nan 8.190 nan 0.000 0.447 160 T N -2.529 112.135 114.554 0.183 0.000 2.904 160 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 160 T C 1.873 176.619 174.700 0.077 0.000 1.059 160 T CA 0.754 63.005 62.100 0.253 0.000 1.137 160 T CB -0.198 68.922 68.868 0.419 0.000 0.879 160 T HN 0.253 nan 8.240 nan 0.000 0.467 161 K N 1.693 122.008 120.400 -0.142 0.000 2.097 161 K HA 0.249 4.568 4.320 -0.000 0.000 0.205 161 K C 2.730 179.259 176.600 -0.118 0.000 1.050 161 K CA 1.270 57.391 56.287 -0.277 0.000 0.938 161 K CB -0.993 31.168 32.500 -0.565 0.000 0.718 161 K HN 0.509 nan 8.250 nan 0.000 0.442 162 A N 1.575 124.366 122.820 -0.050 0.000 1.908 162 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 162 A C 2.422 180.029 177.584 0.038 0.000 1.181 162 A CA 2.171 54.210 52.037 0.003 0.000 0.627 162 A CB -0.608 18.415 19.000 0.037 0.000 0.818 162 A HN 0.297 nan 8.150 nan 0.000 0.445 163 A N -0.561 122.313 122.820 0.090 0.000 1.902 163 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 163 A C 2.124 179.761 177.584 0.089 0.000 1.181 163 A CA 1.700 53.827 52.037 0.149 0.000 0.623 163 A CB -0.629 18.558 19.000 0.312 0.000 0.818 163 A HN 0.726 nan 8.150 nan 0.000 0.443 164 L N -0.597 120.641 121.223 0.026 0.000 2.042 164 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 164 L C 2.473 179.326 176.870 -0.028 0.000 1.076 164 L CA 2.646 57.476 54.840 -0.017 0.000 0.749 164 L CB -0.502 41.524 42.059 -0.056 0.000 0.893 164 L HN 0.539 nan 8.230 nan 0.000 0.432 165 M N -1.698 117.877 119.600 -0.041 0.000 2.117 165 M HA -0.257 4.222 4.480 -0.000 0.000 0.262 165 M C 2.257 178.523 176.300 -0.057 0.000 1.065 165 M CA 2.311 57.574 55.300 -0.063 0.000 1.114 165 M CB -0.114 32.448 32.600 -0.064 0.000 1.361 165 M HN 0.484 nan 8.290 nan 0.000 0.408 166 M N 0.155 119.749 119.600 -0.011 0.000 2.086 166 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 166 M C 1.776 178.061 176.300 -0.026 0.000 1.067 166 M CA 1.825 57.121 55.300 -0.006 0.000 1.116 166 M CB -0.920 31.704 32.600 0.040 0.000 1.348 166 M HN 0.415 nan 8.290 nan 0.000 0.407 167 F N -0.047 119.828 119.950 -0.125 0.000 2.087 167 F HA -0.259 4.268 4.527 -0.000 0.000 0.299 167 F C 2.549 178.207 175.800 -0.237 0.000 1.100 167 F CA 2.164 60.059 58.000 -0.176 0.000 1.226 167 F CB -1.236 37.622 39.000 -0.238 0.000 0.983 167 F HN 0.319 nan 8.300 nan 0.000 0.479 168 S N -0.228 115.171 115.700 -0.503 0.000 2.359 168 S HA -0.305 4.165 4.470 -0.000 0.000 0.224 168 S C 2.175 176.588 174.600 -0.312 0.000 1.035 168 S CA 1.887 59.793 58.200 -0.490 0.000 1.018 168 S CB -0.532 62.557 63.200 -0.186 0.000 0.876 168 S HN 0.441 nan 8.310 nan 0.000 0.448 169 K N 0.716 120.983 120.400 -0.221 0.000 2.057 169 K HA -0.074 4.246 4.320 -0.000 0.000 0.207 169 K C 2.220 178.708 176.600 -0.186 0.000 1.049 169 K CA 2.279 58.468 56.287 -0.164 0.000 0.931 169 K CB -1.004 31.428 32.500 -0.114 0.000 0.714 169 K HN 0.614 nan 8.250 nan 0.000 0.440 170 T N -0.832 113.585 114.554 -0.228 0.000 2.821 170 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 170 T C 1.823 176.364 174.700 -0.264 0.000 1.046 170 T CA 1.141 63.121 62.100 -0.201 0.000 1.139 170 T CB -0.450 68.336 68.868 -0.137 0.000 0.871 170 T HN 0.173 nan 8.240 nan 0.000 0.454 171 L N 1.915 122.848 121.223 -0.482 0.000 2.046 171 L HA 0.227 4.567 4.340 -0.000 0.000 0.208 171 L C 2.917 179.658 176.870 -0.215 0.000 1.077 171 L CA 1.718 56.307 54.840 -0.418 0.000 0.747 171 L CB -1.261 40.400 42.059 -0.663 0.000 0.896 171 L HN 0.367 nan 8.230 nan 0.000 0.432 172 A N -0.916 121.790 122.820 -0.191 0.000 1.903 172 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 172 A C 2.368 179.891 177.584 -0.102 0.000 1.191 172 A CA 2.980 54.946 52.037 -0.119 0.000 0.638 172 A CB -1.511 17.424 19.000 -0.109 0.000 0.823 172 A HN 0.639 nan 8.150 nan 0.000 0.451 173 T N -2.804 111.687 114.554 -0.105 0.000 2.985 173 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 173 T C 1.690 176.351 174.700 -0.066 0.000 1.076 173 T CA 1.321 63.374 62.100 -0.079 0.000 1.135 173 T CB -0.188 68.638 68.868 -0.069 0.000 0.890 173 T HN 0.631 nan 8.240 nan 0.000 0.480 174 E N 1.152 121.308 120.200 -0.073 0.000 2.106 174 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 174 E C 2.020 178.595 176.600 -0.041 0.000 0.984 174 E CA 1.490 57.859 56.400 -0.052 0.000 0.806 174 E CB 0.066 29.736 29.700 -0.051 0.000 0.750 174 E HN 0.596 nan 8.360 nan 0.000 0.458 175 V N -1.710 118.174 119.914 -0.050 0.000 3.605 175 V HA 0.121 4.240 4.120 -0.000 0.000 0.284 175 V C 1.855 177.927 176.094 -0.036 0.000 1.386 175 V CA 0.016 62.294 62.300 -0.036 0.000 1.053 175 V CB 0.190 31.995 31.823 -0.030 0.000 0.857 175 V HN 0.133 nan 8.190 nan 0.000 0.436 176 I N 3.021 123.563 120.570 -0.046 0.000 2.423 176 I HA -0.209 3.961 4.170 -0.000 0.000 0.254 176 I C 2.498 178.596 176.117 -0.033 0.000 1.151 176 I CA 2.268 63.540 61.300 -0.046 0.000 1.421 176 I CB -0.393 37.570 38.000 -0.063 0.000 1.079 176 I HN 0.591 nan 8.210 nan 0.000 0.431 177 K N -0.594 119.789 120.400 -0.028 0.000 2.280 177 K HA -0.162 4.158 4.320 -0.000 0.000 0.202 177 K C 0.767 177.359 176.600 -0.014 0.000 1.047 177 K CA 1.694 57.970 56.287 -0.018 0.000 0.942 177 K CB -0.489 32.002 32.500 -0.015 0.000 0.739 177 K HN 0.291 nan 8.250 nan 0.000 0.457 178 D N 1.295 121.685 120.400 -0.016 0.000 2.319 178 D HA -0.038 4.602 4.640 -0.000 0.000 0.230 178 D C -0.196 176.095 176.300 -0.014 0.000 1.094 178 D CA 0.162 54.154 54.000 -0.013 0.000 0.856 178 D CB -0.258 40.535 40.800 -0.011 0.000 0.915 178 D HN 0.308 nan 8.370 nan 0.000 0.517 179 N N 0.442 119.132 118.700 -0.017 0.000 2.725 179 N HA -0.207 4.533 4.740 -0.000 0.000 0.249 179 N C -1.070 174.427 175.510 -0.023 0.000 1.103 179 N CA 0.340 53.379 53.050 -0.018 0.000 0.707 179 N CB -1.506 36.974 38.487 -0.012 0.000 1.043 179 N HN 0.282 nan 8.380 nan 0.000 0.553 180 I N 0.870 121.424 120.570 -0.027 0.000 2.339 180 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 180 I C 0.461 176.557 176.117 -0.036 0.000 0.994 180 I CA -0.619 60.663 61.300 -0.030 0.000 1.191 180 I CB 1.328 39.312 38.000 -0.026 0.000 1.343 180 I HN -0.009 nan 8.210 nan 0.000 0.458 181 R N 5.434 125.913 120.500 -0.035 0.000 2.295 181 R HA 0.640 4.980 4.340 -0.000 0.000 0.324 181 R C -1.182 175.102 176.300 -0.026 0.000 0.968 181 R CA -0.700 55.379 56.100 -0.036 0.000 0.837 181 R CB 2.064 32.345 30.300 -0.032 0.000 1.133 181 R HN 0.325 nan 8.270 nan 0.000 0.450 182 V N 4.020 123.918 119.914 -0.026 0.000 2.495 182 V HA 0.432 4.552 4.120 -0.000 0.000 0.298 182 V C -0.148 175.953 176.094 0.011 0.000 1.031 182 V CA -0.781 61.515 62.300 -0.007 0.000 0.871 182 V CB 1.651 33.469 31.823 -0.009 0.000 0.988 182 V HN 0.803 nan 8.190 nan 0.000 0.432 183 N N 1.531 120.257 118.700 0.043 0.000 2.774 183 N HA 0.542 5.282 4.740 -0.000 0.000 0.264 183 N C -1.582 173.969 175.510 0.067 0.000 1.415 183 N CA -0.360 52.717 53.050 0.045 0.000 0.815 183 N CB 2.334 40.895 38.487 0.124 0.000 1.514 183 N HN 0.683 nan 8.380 nan 0.000 0.523 184 C N 1.044 120.340 119.300 -0.006 0.000 2.507 184 C HA 0.722 5.182 4.460 -0.000 0.000 0.319 184 C C -0.773 174.143 174.990 -0.124 0.000 1.208 184 C CA -0.457 58.545 59.018 -0.028 0.000 1.619 184 C CB -0.368 27.327 27.740 -0.076 0.000 2.230 184 C HN 0.578 nan 8.230 nan 0.000 0.492 185 I N 5.502 125.967 120.570 -0.174 0.000 2.433 185 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 185 I C -0.725 175.233 176.117 -0.266 0.000 1.001 185 I CA -0.262 60.854 61.300 -0.306 0.000 1.119 185 I CB 1.643 39.282 38.000 -0.603 0.000 1.289 185 I HN 0.617 nan 8.210 nan 0.000 0.438 186 N N 7.385 125.832 118.700 -0.421 0.000 2.707 186 N HA 0.359 5.099 4.740 -0.000 0.000 0.235 186 N C -2.670 172.715 175.510 -0.210 0.000 1.028 186 N CA -1.527 51.276 53.050 -0.412 0.000 0.906 186 N CB 1.258 39.210 38.487 -0.892 0.000 1.131 186 N HN 0.189 nan 8.380 nan 0.000 0.509 187 P HA 0.197 nan 4.420 nan 0.000 0.274 187 P C 0.673 178.010 177.300 0.062 0.000 1.231 187 P CA -0.235 62.886 63.100 0.036 0.000 0.790 187 P CB 1.091 32.867 31.700 0.125 0.000 0.951 188 G N 1.495 110.322 108.800 0.046 0.000 2.975 188 G HA2 0.326 4.286 3.960 -0.000 0.000 0.159 188 G HA3 0.326 4.286 3.960 -0.000 0.000 0.159 188 G C -0.519 174.358 174.900 -0.039 0.000 1.525 188 G CA -0.728 44.376 45.100 0.007 0.000 1.075 188 G HN 0.399 nan 8.290 nan 0.000 0.574 189 L N 1.558 122.645 121.223 -0.227 0.000 2.369 189 L HA 0.268 4.608 4.340 -0.000 0.000 0.279 189 L C -0.632 176.088 176.870 -0.250 0.000 1.108 189 L CA -0.190 54.342 54.840 -0.515 0.000 0.852 189 L CB 0.451 41.712 42.059 -1.329 0.000 1.169 189 L HN 0.141 nan 8.230 nan 0.000 0.452 190 I N 4.996 125.625 120.570 0.097 0.000 2.389 190 I HA 0.170 4.339 4.170 -0.000 0.000 0.288 190 I C -0.055 176.335 176.117 0.455 0.000 0.999 190 I CA -0.922 60.538 61.300 0.268 0.000 1.129 190 I CB 1.677 39.824 38.000 0.245 0.000 1.288 190 I HN 0.399 nan 8.210 nan 0.000 0.444 191 L N 8.126 129.587 121.223 0.397 0.000 2.623 191 L HA 0.203 4.543 4.340 -0.000 0.000 0.281 191 L C 0.586 177.597 176.870 0.235 0.000 1.150 191 L CA 0.685 55.649 54.840 0.207 0.000 0.965 191 L CB -0.534 41.545 42.059 0.035 0.000 1.303 191 L HN 0.847 nan 8.230 nan 0.000 0.467 192 T N 1.887 116.657 114.554 0.360 0.000 2.940 192 T HA 0.558 4.908 4.350 -0.000 0.000 0.288 192 T C -1.890 172.929 174.700 0.199 0.000 1.045 192 T CA -1.832 60.421 62.100 0.255 0.000 1.018 192 T CB 1.390 70.410 68.868 0.254 0.000 1.151 192 T HN 0.183 nan 8.240 nan 0.000 0.529 193 P HA -0.147 nan 4.420 nan 0.000 0.217 193 P C 1.103 178.422 177.300 0.031 0.000 1.162 193 P CA 1.214 64.339 63.100 0.041 0.000 0.901 193 P CB -0.034 31.675 31.700 0.015 0.000 0.793 194 D N -2.328 118.082 120.400 0.017 0.000 2.182 194 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 194 D C 1.860 178.126 176.300 -0.056 0.000 0.986 194 D CA 0.962 54.925 54.000 -0.062 0.000 0.847 194 D CB -0.624 40.096 40.800 -0.135 0.000 0.942 194 D HN 0.279 nan 8.370 nan 0.000 0.467 195 W N 0.692 122.021 121.300 0.048 0.000 2.358 195 W HA -0.039 4.621 4.660 -0.000 0.000 0.303 195 W C 2.371 178.910 176.519 0.033 0.000 1.208 195 W CA 0.356 57.748 57.345 0.078 0.000 1.274 195 W CB -0.253 29.265 29.460 0.097 0.000 1.138 195 W HN -0.046 nan 8.180 nan 0.000 0.515 196 I N -0.115 120.576 120.570 0.201 0.000 2.315 196 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 196 I C 2.157 178.219 176.117 -0.091 0.000 1.117 196 I CA 1.103 62.418 61.300 0.025 0.000 1.404 196 I CB -0.534 37.375 38.000 -0.153 0.000 1.071 196 I HN -0.144 nan 8.210 nan 0.000 0.419 197 K N 0.663 121.017 120.400 -0.077 0.000 2.009 197 K HA -0.144 4.176 4.320 -0.000 0.000 0.210 197 K C 2.146 178.692 176.600 -0.091 0.000 1.049 197 K CA 1.879 58.101 56.287 -0.108 0.000 0.929 197 K CB -0.459 31.984 32.500 -0.095 0.000 0.714 197 K HN 0.168 nan 8.250 nan 0.000 0.440 198 T N 0.341 114.858 114.554 -0.061 0.000 2.708 198 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 198 T C 1.804 176.443 174.700 -0.102 0.000 1.037 198 T CA 1.463 63.513 62.100 -0.084 0.000 1.146 198 T CB -0.431 68.386 68.868 -0.085 0.000 0.865 198 T HN 0.364 nan 8.240 nan 0.000 0.435 199 A N 1.617 124.459 122.820 0.038 0.000 1.883 199 A HA -0.187 4.132 4.320 -0.000 0.000 0.217 199 A C 2.253 179.833 177.584 -0.006 0.000 1.186 199 A CA 1.946 53.996 52.037 0.022 0.000 0.624 199 A CB -0.517 18.757 19.000 0.456 0.000 0.822 199 A HN 0.478 nan 8.150 nan 0.000 0.444 200 K N -0.903 119.501 120.400 0.006 0.000 2.057 200 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 200 K C 2.156 178.717 176.600 -0.066 0.000 1.049 200 K CA 1.570 57.832 56.287 -0.040 0.000 0.931 200 K CB -0.104 32.273 32.500 -0.205 0.000 0.714 200 K HN 0.526 nan 8.250 nan 0.000 0.440 201 E N 1.251 121.390 120.200 -0.101 0.000 2.077 201 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 201 E C 1.654 178.186 176.600 -0.113 0.000 0.989 201 E CA 1.144 57.484 56.400 -0.100 0.000 0.800 201 E CB -0.128 29.509 29.700 -0.105 0.000 0.746 201 E HN 0.206 nan 8.360 nan 0.000 0.452 202 L N 0.045 121.157 121.223 -0.185 0.000 2.376 202 L HA -0.017 4.323 4.340 -0.000 0.000 0.219 202 L C 1.813 178.594 176.870 -0.149 0.000 1.133 202 L CA 1.489 56.196 54.840 -0.222 0.000 0.816 202 L CB -0.223 41.559 42.059 -0.462 0.000 0.933 202 L HN 0.308 nan 8.230 nan 0.000 0.449 203 T N -4.536 109.961 114.554 -0.095 0.000 3.085 203 T HA 0.050 4.399 4.350 -0.000 0.000 0.264 203 T C 1.540 176.251 174.700 0.019 0.000 1.019 203 T CA -0.337 61.760 62.100 -0.005 0.000 0.910 203 T CB 0.112 69.020 68.868 0.067 0.000 1.059 203 T HN 0.315 nan 8.240 nan 0.000 0.542 204 K N 1.340 121.737 120.400 -0.005 0.000 2.103 204 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 204 K C 0.720 177.324 176.600 0.008 0.000 1.048 204 K CA 1.629 57.917 56.287 0.002 0.000 0.930 204 K CB -0.281 32.208 32.500 -0.018 0.000 0.716 204 K HN 0.163 nan 8.250 nan 0.000 0.444 205 D N 1.114 121.516 120.400 0.003 0.000 2.358 205 D HA 0.011 4.651 4.640 -0.000 0.000 0.224 205 D C -0.142 176.167 176.300 0.016 0.000 1.123 205 D CA 0.236 54.240 54.000 0.008 0.000 0.833 205 D CB 0.293 41.094 40.800 0.002 0.000 0.946 205 D HN 0.553 nan 8.370 nan 0.000 0.505 206 N N -1.514 117.200 118.700 0.024 0.000 2.301 206 N HA 0.207 4.947 4.740 -0.000 0.000 0.247 206 N C 0.985 176.518 175.510 0.038 0.000 1.347 206 N CA 0.004 53.072 53.050 0.031 0.000 0.844 206 N CB 0.787 39.296 38.487 0.036 0.000 1.332 206 N HN -0.024 nan 8.380 nan 0.000 0.494 207 G N -1.156 107.668 108.800 0.040 0.000 2.367 207 G HA2 0.110 4.070 3.960 -0.000 0.000 0.181 207 G HA3 0.110 4.070 3.960 -0.000 0.000 0.181 207 G C 0.812 175.750 174.900 0.064 0.000 1.000 207 G CA 0.062 45.189 45.100 0.045 0.000 0.693 207 G HN 1.225 nan 8.290 nan 0.000 0.480 208 G N 0.240 109.088 108.800 0.080 0.000 2.233 208 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.270 208 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.270 208 G C 0.194 175.209 174.900 0.191 0.000 1.011 208 G CA 1.156 46.336 45.100 0.132 0.000 0.762 208 G HN 1.271 nan 8.290 nan 0.000 0.511 209 D N 0.820 121.291 120.400 0.118 0.000 2.608 209 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 209 D C 1.795 178.137 176.300 0.070 0.000 1.123 209 D CA -0.469 53.557 54.000 0.044 0.000 1.030 209 D CB -0.700 40.104 40.800 0.006 0.000 1.093 209 D HN 0.537 nan 8.370 nan 0.000 0.497 210 W N 2.546 123.882 121.300 0.061 0.000 2.402 210 W HA -0.081 4.579 4.660 -0.000 0.000 0.286 210 W C 0.911 177.501 176.519 0.119 0.000 1.221 210 W CA 0.179 57.578 57.345 0.090 0.000 1.257 210 W CB -0.508 28.976 29.460 0.040 0.000 1.120 210 W HN 0.137 nan 8.180 nan 0.000 0.551 211 K N 0.871 120.745 120.400 -0.876 0.000 2.057 211 K HA -0.063 4.257 4.320 -0.000 0.000 0.206 211 K C 2.623 179.052 176.600 -0.285 0.000 1.050 211 K CA 1.713 57.530 56.287 -0.783 0.000 0.935 211 K CB -0.850 31.064 32.500 -0.977 0.000 0.715 211 K HN 0.273 nan 8.250 nan 0.000 0.439 212 G N 0.592 109.278 108.800 -0.189 0.000 2.422 212 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 212 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 212 G C 1.433 176.344 174.900 0.018 0.000 1.146 212 G CA 0.749 45.810 45.100 -0.066 0.000 0.769 212 G HN 0.345 nan 8.290 nan 0.000 0.547 213 Y N 0.960 121.260 120.300 -0.000 0.000 2.200 213 Y HA 0.069 4.619 4.550 -0.000 0.000 0.290 213 Y C 2.497 178.459 175.900 0.103 0.000 1.137 213 Y CA 1.140 59.284 58.100 0.075 0.000 1.163 213 Y CB -0.171 38.367 38.460 0.129 0.000 0.988 213 Y HN 0.100 nan 8.280 nan 0.000 0.518 214 L N -0.022 121.234 121.223 0.054 0.000 2.056 214 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 214 L C 2.541 179.405 176.870 -0.011 0.000 1.078 214 L CA 1.644 56.466 54.840 -0.030 0.000 0.749 214 L CB -0.615 41.369 42.059 -0.125 0.000 0.901 214 L HN 0.238 nan 8.230 nan 0.000 0.433 215 Q N 0.378 120.147 119.800 -0.051 0.000 2.084 215 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 215 Q C 2.363 178.336 176.000 -0.045 0.000 0.978 215 Q CA 2.263 58.048 55.803 -0.029 0.000 0.844 215 Q CB -0.209 28.495 28.738 -0.057 0.000 0.898 215 Q HN 0.559 nan 8.270 nan 0.000 0.426 216 S N -1.544 114.097 115.700 -0.099 0.000 2.383 216 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 216 S C 1.979 176.502 174.600 -0.128 0.000 1.026 216 S CA 1.082 59.215 58.200 -0.111 0.000 0.981 216 S CB -0.738 62.392 63.200 -0.117 0.000 0.818 216 S HN 0.194 nan 8.310 nan 0.000 0.472 217 V N 2.870 122.685 119.914 -0.166 0.000 2.255 217 V HA -0.177 3.943 4.120 -0.000 0.000 0.247 217 V C 3.212 179.305 176.094 -0.002 0.000 1.051 217 V CA 1.858 64.131 62.300 -0.045 0.000 1.018 217 V CB -1.623 30.203 31.823 0.004 0.000 0.641 217 V HN 0.678 nan 8.190 nan 0.000 0.445 218 A N -0.003 122.823 122.820 0.009 0.000 1.892 218 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 218 A C 1.978 179.535 177.584 -0.045 0.000 1.188 218 A CA 2.263 54.269 52.037 -0.052 0.000 0.631 218 A CB -0.763 18.262 19.000 0.043 0.000 0.822 218 A HN 0.570 nan 8.150 nan 0.000 0.447 219 D N -0.891 119.483 120.400 -0.044 0.000 2.178 219 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 219 D C 1.868 178.120 176.300 -0.080 0.000 0.980 219 D CA 1.591 55.559 54.000 -0.052 0.000 0.842 219 D CB -0.297 40.472 40.800 -0.051 0.000 0.948 219 D HN 0.725 nan 8.370 nan 0.000 0.472 220 E N -0.317 119.803 120.200 -0.132 0.000 2.106 220 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 220 E C 1.574 178.012 176.600 -0.269 0.000 0.984 220 E CA 1.289 57.541 56.400 -0.247 0.000 0.806 220 E CB 0.114 29.576 29.700 -0.397 0.000 0.750 220 E HN 0.343 nan 8.360 nan 0.000 0.458 221 H N -1.378 117.666 119.070 -0.044 0.000 2.788 221 H HA 0.475 5.031 4.556 -0.000 0.000 0.262 221 H C -0.329 174.960 175.328 -0.064 0.000 0.968 221 H CA 0.689 56.711 56.048 -0.043 0.000 1.218 221 H CB 0.861 30.586 29.762 -0.062 0.000 1.443 221 H HN 0.154 nan 8.280 nan 0.000 0.478 222 A N 1.699 124.535 122.820 0.028 0.000 2.319 222 A HA 0.446 4.766 4.320 -0.000 0.000 0.310 222 A C -1.900 175.672 177.584 -0.020 0.000 1.152 222 A CA -1.458 50.569 52.037 -0.016 0.000 0.783 222 A CB 1.412 20.370 19.000 -0.071 0.000 1.184 222 A HN -0.125 nan 8.150 nan 0.000 0.474 223 P HA -0.178 nan 4.420 nan 0.000 0.217 223 P C 1.287 178.578 177.300 -0.014 0.000 1.148 223 P CA 0.945 64.036 63.100 -0.014 0.000 0.828 223 P CB 0.195 31.888 31.700 -0.012 0.000 0.783 224 I N -0.984 119.577 120.570 -0.015 0.000 3.001 224 I HA -0.132 4.038 4.170 -0.000 0.000 0.268 224 I C 0.346 176.457 176.117 -0.010 0.000 1.267 224 I CA 0.905 62.198 61.300 -0.011 0.000 1.472 224 I CB -0.345 37.650 38.000 -0.008 0.000 1.089 224 I HN -0.073 nan 8.210 nan 0.000 0.468 225 K N 1.362 121.751 120.400 -0.018 0.000 3.069 225 K HA -0.229 4.090 4.320 -0.000 0.000 0.267 225 K C -0.234 176.370 176.600 0.007 0.000 1.082 225 K CA 0.794 57.074 56.287 -0.013 0.000 0.782 225 K CB -1.370 31.122 32.500 -0.012 0.000 1.230 225 K HN 0.611 nan 8.250 nan 0.000 0.488 226 R N -1.497 119.011 120.500 0.013 0.000 2.734 226 R HA 0.520 4.860 4.340 -0.000 0.000 0.271 226 R C -0.801 175.543 176.300 0.072 0.000 1.021 226 R CA -1.121 55.025 56.100 0.077 0.000 0.893 226 R CB 0.668 31.009 30.300 0.067 0.000 1.244 226 R HN -0.105 nan 8.270 nan 0.000 0.464 227 F N 0.842 120.740 119.950 -0.086 0.000 2.406 227 F HA 0.484 5.011 4.527 -0.000 0.000 0.327 227 F C 1.165 176.941 175.800 -0.040 0.000 1.153 227 F CA -0.010 57.930 58.000 -0.101 0.000 1.218 227 F CB 1.273 40.189 39.000 -0.140 0.000 1.215 227 F HN 0.734 nan 8.300 nan 0.000 0.570 228 A N 1.533 124.429 122.820 0.126 0.000 2.332 228 A HA 0.446 4.765 4.320 -0.000 0.000 0.258 228 A C -0.070 177.604 177.584 0.149 0.000 1.087 228 A CA -0.340 51.767 52.037 0.116 0.000 0.802 228 A CB 0.065 19.119 19.000 0.089 0.000 1.042 228 A HN 0.758 nan 8.150 nan 0.000 0.489 229 S N 0.839 116.608 115.700 0.115 0.000 2.632 229 S HA 0.474 4.944 4.470 -0.000 0.000 0.271 229 S C -2.126 172.541 174.600 0.111 0.000 1.260 229 S CA -1.054 57.212 58.200 0.110 0.000 1.010 229 S CB 0.943 64.194 63.200 0.085 0.000 0.965 229 S HN 0.400 nan 8.310 nan 0.000 0.534 230 P HA -0.067 nan 4.420 nan 0.000 0.220 230 P C 1.272 178.615 177.300 0.071 0.000 1.148 230 P CA 1.006 64.161 63.100 0.092 0.000 0.803 230 P CB 0.052 31.798 31.700 0.077 0.000 0.782 231 E N 0.476 120.715 120.200 0.066 0.000 2.106 231 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 231 E C 1.725 178.362 176.600 0.062 0.000 0.984 231 E CA 0.939 57.369 56.400 0.050 0.000 0.806 231 E CB -0.197 29.532 29.700 0.048 0.000 0.750 231 E HN 0.241 nan 8.360 nan 0.000 0.458 232 E N 0.338 120.584 120.200 0.077 0.000 2.058 232 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 232 E C 2.185 178.864 176.600 0.132 0.000 0.997 232 E CA 1.132 57.584 56.400 0.088 0.000 0.801 232 E CB -0.120 29.631 29.700 0.086 0.000 0.746 232 E HN 0.218 nan 8.360 nan 0.000 0.450 233 L N 1.010 122.324 121.223 0.152 0.000 2.017 233 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 233 L C 2.238 179.304 176.870 0.326 0.000 1.073 233 L CA 2.063 57.043 54.840 0.234 0.000 0.745 233 L CB -0.752 41.443 42.059 0.227 0.000 0.894 233 L HN 0.043 nan 8.230 nan 0.000 0.432 234 A N -0.121 122.806 122.820 0.179 0.000 1.958 234 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 234 A C 2.064 179.717 177.584 0.115 0.000 1.178 234 A CA 2.075 54.171 52.037 0.098 0.000 0.642 234 A CB -0.977 17.996 19.000 -0.044 0.000 0.816 234 A HN 0.673 nan 8.150 nan 0.000 0.453 235 N N -1.028 117.727 118.700 0.090 0.000 2.091 235 N HA -0.197 4.542 4.740 -0.000 0.000 0.193 235 N C 1.441 177.001 175.510 0.083 0.000 1.021 235 N CA 1.701 54.775 53.050 0.038 0.000 0.862 235 N CB -0.638 37.862 38.487 0.020 0.000 1.018 235 N HN 0.610 nan 8.380 nan 0.000 0.429 236 F N 0.226 120.217 119.950 0.068 0.000 2.146 236 F HA -0.047 4.480 4.527 -0.000 0.000 0.298 236 F C 1.919 177.727 175.800 0.014 0.000 1.096 236 F CA 0.935 58.952 58.000 0.027 0.000 1.275 236 F CB -0.180 38.794 39.000 -0.042 0.000 1.008 236 F HN -0.108 nan 8.300 nan 0.000 0.480 237 F N -0.738 119.327 119.950 0.192 0.000 2.134 237 F HA -0.228 4.299 4.527 -0.000 0.000 0.299 237 F C 2.272 178.025 175.800 -0.078 0.000 1.097 237 F CA 1.305 59.359 58.000 0.090 0.000 1.264 237 F CB -0.984 38.029 39.000 0.020 0.000 1.001 237 F HN -0.277 nan 8.300 nan 0.000 0.479 238 V N -0.294 119.552 119.914 -0.114 0.000 2.295 238 V HA -0.324 3.796 4.120 -0.000 0.000 0.246 238 V C 2.104 178.164 176.094 -0.057 0.000 1.049 238 V CA 1.933 64.020 62.300 -0.355 0.000 1.024 238 V CB -0.816 30.760 31.823 -0.412 0.000 0.648 238 V HN 0.333 nan 8.190 nan 0.000 0.447 239 F N 0.176 120.023 119.950 -0.171 0.000 2.102 239 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 239 F C 2.136 177.846 175.800 -0.151 0.000 1.105 239 F CA 1.647 59.525 58.000 -0.204 0.000 1.239 239 F CB -0.314 38.459 39.000 -0.379 0.000 0.991 239 F HN -0.012 nan 8.300 nan 0.000 0.474 240 L N -0.549 120.561 121.223 -0.188 0.000 2.131 240 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 240 L C 1.926 178.718 176.870 -0.129 0.000 1.092 240 L CA 1.228 55.950 54.840 -0.196 0.000 0.759 240 L CB -0.766 41.307 42.059 0.022 0.000 0.903 240 L HN 0.290 nan 8.230 nan 0.000 0.435 241 C N -0.429 118.875 119.300 0.006 0.000 2.578 241 C HA 0.104 4.564 4.460 -0.000 0.000 0.285 241 C C 1.634 176.630 174.990 0.011 0.000 1.297 241 C CA -0.412 58.654 59.018 0.080 0.000 1.690 241 C CB -1.540 26.391 27.740 0.318 0.000 1.773 241 C HN 0.504 nan 8.230 nan 0.000 0.594 242 S N -0.020 115.606 115.700 -0.123 0.000 2.745 242 S HA 0.339 4.809 4.470 -0.000 0.000 0.292 242 S C 0.346 174.849 174.600 -0.162 0.000 1.133 242 S CA -0.444 57.681 58.200 -0.126 0.000 0.998 242 S CB 0.809 63.904 63.200 -0.176 0.000 1.087 242 S HN 0.432 nan 8.310 nan 0.000 0.551 243 E N -0.097 120.037 120.200 -0.110 0.000 2.516 243 E HA 0.035 4.385 4.350 -0.000 0.000 0.199 243 E C 1.134 177.666 176.600 -0.113 0.000 1.069 243 E CA 0.096 56.441 56.400 -0.090 0.000 0.876 243 E CB 0.056 29.726 29.700 -0.051 0.000 0.843 243 E HN 0.367 nan 8.360 nan 0.000 0.530 244 R N -0.362 120.021 120.500 -0.196 0.000 2.334 244 R HA 0.177 4.516 4.340 -0.000 0.000 0.216 244 R C 0.673 176.781 176.300 -0.320 0.000 0.905 244 R CA 0.195 56.180 56.100 -0.191 0.000 1.064 244 R CB 0.716 30.959 30.300 -0.095 0.000 1.046 244 R HN -0.063 nan 8.270 nan 0.000 0.508 245 A N 1.215 123.783 122.820 -0.420 0.000 3.041 245 A HA 0.156 4.476 4.320 -0.000 0.000 0.307 245 A C 0.955 178.469 177.584 -0.118 0.000 1.116 245 A CA -0.420 51.400 52.037 -0.362 0.000 1.001 245 A CB -0.213 18.422 19.000 -0.608 0.000 1.112 245 A HN 0.151 nan 8.150 nan 0.000 0.556 246 T N -3.870 110.662 114.554 -0.036 0.000 3.148 246 T HA 0.004 4.354 4.350 -0.000 0.000 0.253 246 T C 0.888 175.662 174.700 0.122 0.000 1.134 246 T CA 0.850 62.962 62.100 0.020 0.000 1.051 246 T CB -0.419 68.464 68.868 0.026 0.000 0.959 246 T HN 0.401 nan 8.240 nan 0.000 0.525 247 Y N 1.576 121.869 120.300 -0.012 0.000 2.531 247 Y HA 0.466 5.016 4.550 -0.000 0.000 0.249 247 Y C 0.340 176.271 175.900 0.051 0.000 1.168 247 Y CA -1.278 56.833 58.100 0.019 0.000 1.226 247 Y CB 0.495 38.971 38.460 0.027 0.000 1.177 247 Y HN 0.080 nan 8.280 nan 0.000 0.527 248 S N 0.971 116.720 115.700 0.081 0.000 2.416 248 S HA 0.540 5.010 4.470 -0.000 0.000 0.287 248 S C -0.717 173.894 174.600 0.019 0.000 1.139 248 S CA -0.333 57.940 58.200 0.121 0.000 1.058 248 S CB 0.781 64.124 63.200 0.239 0.000 0.967 248 S HN -0.014 nan 8.310 nan 0.000 0.495 249 V N 2.068 121.951 119.914 -0.052 0.000 2.612 249 V HA 0.628 4.748 4.120 -0.000 0.000 0.301 249 V C 0.742 176.776 176.094 -0.099 0.000 1.059 249 V CA -0.392 61.852 62.300 -0.094 0.000 0.886 249 V CB 1.193 32.917 31.823 -0.166 0.000 1.007 249 V HN 1.037 nan 8.190 nan 0.000 0.426 250 G N 3.843 112.588 108.800 -0.090 0.000 2.179 250 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.257 250 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.257 250 G C 0.270 175.083 174.900 -0.145 0.000 1.010 250 G CA 0.577 45.611 45.100 -0.109 0.000 0.736 250 G HN 0.758 nan 8.290 nan 0.000 0.513 251 S N -0.538 115.040 115.700 -0.203 0.000 2.687 251 S HA 0.824 5.294 4.470 -0.000 0.000 0.283 251 S C 0.368 174.681 174.600 -0.478 0.000 1.170 251 S CA 0.125 58.086 58.200 -0.398 0.000 1.008 251 S CB 1.948 64.746 63.200 -0.670 0.000 1.026 251 S HN 1.583 nan 8.310 nan 0.000 0.541 252 A N 1.742 124.258 122.820 -0.505 0.000 2.311 252 A HA 0.677 4.997 4.320 -0.000 0.000 0.306 252 A C -1.725 175.593 177.584 -0.443 0.000 1.189 252 A CA -0.511 51.282 52.037 -0.407 0.000 0.791 252 A CB 0.241 19.099 19.000 -0.236 0.000 1.172 252 A HN 0.686 nan 8.150 nan 0.000 0.481 253 Y N 1.573 121.747 120.300 -0.209 0.000 2.334 253 Y HA 0.519 5.069 4.550 -0.000 0.000 0.336 253 Y C -0.363 175.290 175.900 -0.412 0.000 0.960 253 Y CA -0.894 57.092 58.100 -0.191 0.000 1.164 253 Y CB 1.117 39.464 38.460 -0.190 0.000 1.155 253 Y HN 0.606 nan 8.280 nan 0.000 0.478 254 F N 2.376 122.272 119.950 -0.091 0.000 2.396 254 F HA 0.493 5.020 4.527 -0.000 0.000 0.343 254 F C 0.046 175.705 175.800 -0.235 0.000 1.104 254 F CA -0.628 57.290 58.000 -0.137 0.000 1.161 254 F CB 0.971 39.929 39.000 -0.070 0.000 1.146 254 F HN 0.060 nan 8.300 nan 0.000 0.522 255 V N 2.933 122.795 119.914 -0.087 0.000 2.380 255 V HA 0.201 4.320 4.120 -0.000 0.000 0.268 255 V C -0.824 175.270 176.094 -0.001 0.000 1.008 255 V CA -0.577 61.654 62.300 -0.116 0.000 0.823 255 V CB 0.844 32.529 31.823 -0.230 0.000 1.053 255 V HN 0.857 nan 8.190 nan 0.000 0.446 256 D N 1.454 121.875 120.400 0.034 0.000 2.530 256 D HA 0.203 4.843 4.640 -0.000 0.000 0.253 256 D C 1.318 177.618 176.300 0.000 0.000 1.338 256 D CA 0.453 54.473 54.000 0.033 0.000 0.806 256 D CB 0.439 41.298 40.800 0.099 0.000 1.160 256 D HN 0.672 nan 8.370 nan 0.000 0.514 257 G N 0.150 108.951 108.800 0.003 0.000 2.187 257 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.261 257 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.261 257 G C 1.280 176.173 174.900 -0.012 0.000 1.000 257 G CA 0.786 45.880 45.100 -0.009 0.000 0.718 257 G HN 1.505 nan 8.290 nan 0.000 0.519 258 G N -1.326 107.470 108.800 -0.007 0.000 2.176 258 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 258 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 258 G C 1.072 175.962 174.900 -0.017 0.000 0.986 258 G CA 1.316 46.407 45.100 -0.015 0.000 0.643 258 G HN 1.377 nan 8.290 nan 0.000 0.522 259 M N -0.261 119.333 119.600 -0.010 0.000 2.213 259 M HA 0.223 4.703 4.480 -0.000 0.000 0.263 259 M C 1.295 177.594 176.300 -0.001 0.000 1.062 259 M CA 0.920 56.222 55.300 0.005 0.000 1.105 259 M CB -0.037 32.561 32.600 -0.002 0.000 1.385 259 M HN 0.348 nan 8.290 nan 0.000 0.417 260 L N 1.965 123.164 121.223 -0.040 0.000 2.477 260 L HA 0.017 4.357 4.340 -0.000 0.000 0.272 260 L C 0.628 177.442 176.870 -0.093 0.000 1.157 260 L CA 0.833 55.609 54.840 -0.106 0.000 0.889 260 L CB 0.330 42.200 42.059 -0.315 0.000 1.158 260 L HN 0.160 nan 8.230 nan 0.000 0.473 261 K N 2.285 122.650 120.400 -0.059 0.000 2.393 261 K HA 0.101 4.421 4.320 -0.000 0.000 0.193 261 K C 0.302 176.870 176.600 -0.054 0.000 1.026 261 K CA 0.629 56.893 56.287 -0.038 0.000 1.064 261 K CB 0.045 32.542 32.500 -0.005 0.000 0.833 261 K HN 0.851 nan 8.250 nan 0.000 0.521 262 T N -2.343 112.159 114.554 -0.086 0.000 2.949 262 T HA 0.383 4.733 4.350 -0.000 0.000 0.287 262 T C 0.467 175.099 174.700 -0.114 0.000 1.034 262 T CA -0.964 61.087 62.100 -0.082 0.000 1.018 262 T CB 1.340 70.167 68.868 -0.069 0.000 1.135 262 T HN -0.134 nan 8.240 nan 0.000 0.532 263 L N 0.000 121.172 121.223 -0.084 0.000 2.949 263 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 263 L CA 0.000 54.791 54.840 -0.081 0.000 0.813 263 L CB 0.000 42.030 42.059 -0.048 0.000 0.961 263 L HN 0.000 nan 8.230 nan 0.000 0.502