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 1pzh_1_A DATA FIRST_RESID 14 DATA SEQUENCE PALVQRRKKV AMIGSGMIGG XTMGYLCALR ELADXVVLYD VVKGMPEGKA DATA SEQUENCE LDLSHVTSVD TNVSVRAEXY SYAALTGADC VIVTAGLTKP XSEWSRNDLL DATA SEQUENCE PFNSKIIREI GQNIKKYCKT FIIVVTNPLD CMVKVMCEAS GVPTNMICGM DATA SEQUENCE ACMLDSGRFR RYVADALSVS PRDVQATVIG THGDCMVPLV RYITVPQKFI DATA SEQUENCE KDGXVVTEKQ XLEEIAEHTK VSGGEIVRGQ GSAYYAPAAS AVAMATSFLN DATA SEQUENCE DEKRVIPCSV YCNGEYGLKD XMFIGLPAVI GGAGIEXRVI ELELNEEEKK DATA SEQUENCE QFQKSVDDVM ANKAVAALQA PG 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.302 177.300 0.003 0.000 1.155 14 P CA 0.000 63.102 63.100 0.003 0.000 0.800 14 P CB 0.000 31.702 31.700 0.003 0.000 0.726 15 A N 1.172 123.994 122.820 0.002 0.000 2.454 15 A HA 0.429 4.749 4.320 -0.000 0.000 0.260 15 A C 0.149 177.734 177.584 0.002 0.000 1.106 15 A CA -0.159 51.879 52.037 0.003 0.000 0.780 15 A CB 0.034 19.036 19.000 0.002 0.000 1.044 15 A HN 0.274 nan 8.150 nan 0.000 0.498 16 L N 4.054 125.279 121.223 0.003 0.000 2.462 16 L HA 0.238 4.578 4.340 -0.000 0.000 0.272 16 L C 0.784 177.655 176.870 0.001 0.000 1.166 16 L CA 0.715 55.556 54.840 0.002 0.000 0.880 16 L CB 0.987 43.048 42.059 0.003 0.000 1.142 16 L HN 0.475 nan 8.230 nan 0.000 0.473 17 V N 2.800 122.714 119.914 -0.000 0.000 3.048 17 V HA 0.196 4.316 4.120 -0.000 0.000 0.241 17 V C 0.398 176.490 176.094 -0.004 0.000 1.129 17 V CA 0.394 62.692 62.300 -0.002 0.000 1.128 17 V CB 0.001 31.823 31.823 -0.003 0.000 0.849 17 V HN 0.712 nan 8.190 nan 0.000 0.475 18 Q N 1.378 121.175 119.800 -0.004 0.000 2.413 18 Q HA 0.409 4.749 4.340 -0.000 0.000 0.258 18 Q C -0.516 175.481 176.000 -0.004 0.000 1.037 18 Q CA -0.069 55.730 55.803 -0.006 0.000 0.764 18 Q CB 2.070 30.803 28.738 -0.008 0.000 1.217 18 Q HN 0.379 nan 8.270 nan 0.000 0.490 19 R N 2.211 122.709 120.500 -0.003 0.000 2.349 19 R HA 0.345 4.685 4.340 -0.000 0.000 0.299 19 R C -0.227 176.073 176.300 -0.000 0.000 1.027 19 R CA -0.461 55.639 56.100 0.001 0.000 0.958 19 R CB 0.972 31.274 30.300 0.004 0.000 1.047 19 R HN 0.481 nan 8.270 nan 0.000 0.468 20 R N 2.417 122.918 120.500 0.003 0.000 2.738 20 R HA 0.070 4.410 4.340 -0.000 0.000 0.268 20 R C 0.056 176.361 176.300 0.008 0.000 1.062 20 R CA -0.248 55.854 56.100 0.003 0.000 1.158 20 R CB 0.397 30.701 30.300 0.007 0.000 1.046 20 R HN 0.358 nan 8.270 nan 0.000 0.493 21 K N 2.065 122.470 120.400 0.008 0.000 2.219 21 K HA 0.099 4.419 4.320 -0.000 0.000 0.258 21 K C -0.067 176.553 176.600 0.033 0.000 1.008 21 K CA -0.009 56.290 56.287 0.019 0.000 0.928 21 K CB 0.578 33.087 32.500 0.016 0.000 0.983 21 K HN 0.449 nan 8.250 nan 0.000 0.484 22 K N 1.011 121.441 120.400 0.050 0.000 2.426 22 K HA 0.333 4.653 4.320 -0.000 0.000 0.254 22 K C -1.445 175.197 176.600 0.070 0.000 0.936 22 K CA -0.597 55.720 56.287 0.050 0.000 0.801 22 K CB 1.375 33.899 32.500 0.041 0.000 1.139 22 K HN 0.214 nan 8.250 nan 0.000 0.424 23 V N 2.944 122.897 119.914 0.064 0.000 2.448 23 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 23 V C -0.418 175.709 176.094 0.055 0.000 1.025 23 V CA -0.902 61.444 62.300 0.076 0.000 0.859 23 V CB 1.390 33.263 31.823 0.084 0.000 0.988 23 V HN 0.905 nan 8.190 nan 0.000 0.431 24 A N 6.860 129.711 122.820 0.052 0.000 2.276 24 A HA 0.813 5.133 4.320 -0.000 0.000 0.316 24 A C -0.235 177.376 177.584 0.046 0.000 1.229 24 A CA -0.584 51.476 52.037 0.039 0.000 0.851 24 A CB 0.582 19.597 19.000 0.026 0.000 1.165 24 A HN 0.684 nan 8.150 nan 0.000 0.513 25 M N 4.407 124.037 119.600 0.051 0.000 2.111 25 M HA 0.281 4.761 4.480 -0.000 0.000 0.351 25 M C -0.654 175.703 176.300 0.095 0.000 1.214 25 M CA -0.413 54.921 55.300 0.057 0.000 1.120 25 M CB 0.050 32.675 32.600 0.041 0.000 1.443 25 M HN 0.372 nan 8.290 nan 0.000 0.429 26 I N 3.073 123.709 120.570 0.110 0.000 2.281 26 I HA 0.518 4.688 4.170 -0.000 0.000 0.293 26 I C 0.789 177.006 176.117 0.166 0.000 1.085 26 I CA 0.037 61.462 61.300 0.208 0.000 1.257 26 I CB -0.131 37.965 38.000 0.160 0.000 1.430 26 I HN 0.861 nan 8.210 nan 0.000 0.489 27 G N 4.017 112.907 108.800 0.149 0.000 3.400 27 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.679 27 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.679 27 G C -0.242 174.664 174.900 0.009 0.000 1.239 27 G CA -0.854 44.280 45.100 0.056 0.000 1.049 27 G HN 0.450 nan 8.290 nan 0.000 0.539 28 S N 1.219 116.896 115.700 -0.039 0.000 2.711 28 S HA 0.541 5.011 4.470 -0.000 0.000 0.247 28 S C 1.405 175.957 174.600 -0.081 0.000 1.079 28 S CA 0.289 58.453 58.200 -0.059 0.000 1.050 28 S CB 0.742 63.890 63.200 -0.086 0.000 0.885 28 S HN 1.327 nan 8.310 nan 0.000 0.498 29 G N 1.663 110.415 108.800 -0.080 0.000 2.735 29 G HA2 0.256 4.216 3.960 -0.000 0.000 0.192 29 G HA3 0.256 4.216 3.960 -0.000 0.000 0.192 29 G C 1.115 175.912 174.900 -0.172 0.000 1.547 29 G CA -0.191 44.839 45.100 -0.117 0.000 1.080 29 G HN 0.165 nan 8.290 nan 0.000 0.569 30 M N -0.328 119.119 119.600 -0.254 0.000 2.067 30 M HA 0.020 4.499 4.480 -0.000 0.000 0.260 30 M C 2.633 178.777 176.300 -0.260 0.000 1.069 30 M CA 1.236 56.264 55.300 -0.454 0.000 1.117 30 M CB -1.349 30.778 32.600 -0.788 0.000 1.334 30 M HN 0.393 nan 8.290 nan 0.000 0.407 31 I N -0.602 119.903 120.570 -0.109 0.000 2.252 31 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 31 I C 2.550 178.671 176.117 0.007 0.000 1.102 31 I CA 1.231 62.534 61.300 0.005 0.000 1.385 31 I CB -1.032 36.991 38.000 0.039 0.000 1.064 31 I HN 0.338 nan 8.210 nan 0.000 0.414 32 G N 0.766 109.557 108.800 -0.016 0.000 2.421 32 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.216 32 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.216 32 G C 1.088 175.987 174.900 -0.001 0.000 1.171 32 G CA 0.679 45.779 45.100 -0.000 0.000 0.775 32 G HN 0.483 nan 8.290 nan 0.000 0.543 36 M N 1.582 121.258 119.600 0.127 0.000 2.175 36 M HA 0.099 4.579 4.480 -0.000 0.000 0.264 36 M C 2.562 178.931 176.300 0.115 0.000 1.063 36 M CA 2.008 57.376 55.300 0.114 0.000 1.119 36 M CB -0.474 32.175 32.600 0.082 0.000 1.377 36 M HN 0.413 nan 8.290 nan 0.000 0.415 37 G N -0.571 108.292 108.800 0.106 0.000 2.418 37 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.217 37 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.217 37 G C 1.321 176.320 174.900 0.165 0.000 1.158 37 G CA 0.618 45.778 45.100 0.100 0.000 0.771 37 G HN 0.359 nan 8.290 nan 0.000 0.545 38 Y N 1.284 121.607 120.300 0.037 0.000 2.145 38 Y HA -0.035 4.515 4.550 -0.000 0.000 0.286 38 Y C 2.629 178.560 175.900 0.051 0.000 1.145 38 Y CA 1.077 59.206 58.100 0.049 0.000 1.148 38 Y CB -0.438 38.067 38.460 0.075 0.000 0.981 38 Y HN 0.119 nan 8.280 nan 0.000 0.507 39 L N -1.662 119.626 121.223 0.109 0.000 2.083 39 L HA -0.307 4.033 4.340 -0.000 0.000 0.209 39 L C 2.625 179.491 176.870 -0.007 0.000 1.083 39 L CA 1.353 56.189 54.840 -0.006 0.000 0.752 39 L CB -0.937 41.150 42.059 0.047 0.000 0.899 39 L HN 0.286 nan 8.230 nan 0.000 0.433 40 C N -0.282 119.040 119.300 0.038 0.000 2.429 40 C HA -0.128 4.332 4.460 -0.000 0.000 0.277 40 C C 3.142 178.141 174.990 0.015 0.000 1.262 40 C CA 0.775 59.811 59.018 0.030 0.000 1.733 40 C CB -0.964 26.804 27.740 0.047 0.000 2.010 40 C HN 0.619 nan 8.230 nan 0.000 0.483 41 A N 0.184 123.020 122.820 0.026 0.000 1.898 41 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 41 A C 2.082 179.651 177.584 -0.026 0.000 1.181 41 A CA 1.286 53.335 52.037 0.021 0.000 0.620 41 A CB -0.568 18.475 19.000 0.072 0.000 0.819 41 A HN 0.601 nan 8.150 nan 0.000 0.442 42 L N -1.192 119.972 121.223 -0.098 0.000 2.083 42 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 42 L C 2.453 179.272 176.870 -0.085 0.000 1.083 42 L CA 1.338 56.088 54.840 -0.149 0.000 0.752 42 L CB -0.276 41.605 42.059 -0.297 0.000 0.899 42 L HN 0.326 nan 8.230 nan 0.000 0.433 43 R N -0.528 119.936 120.500 -0.061 0.000 2.362 43 R HA 0.052 4.392 4.340 -0.000 0.000 0.227 43 R C 0.198 176.486 176.300 -0.020 0.000 0.905 43 R CA -0.066 56.012 56.100 -0.037 0.000 1.067 43 R CB 0.201 30.483 30.300 -0.029 0.000 1.078 43 R HN 0.155 nan 8.270 nan 0.000 0.516 44 E N 0.846 121.038 120.200 -0.014 0.000 2.440 44 E HA -0.221 4.129 4.350 -0.000 0.000 0.246 44 E C 0.496 177.096 176.600 -0.001 0.000 1.165 44 E CA -0.047 56.351 56.400 -0.004 0.000 0.726 44 E CB -0.608 29.089 29.700 -0.005 0.000 1.271 44 E HN 0.271 nan 8.360 nan 0.000 0.397 45 L N -0.328 120.897 121.223 0.004 0.000 2.156 45 L HA 0.250 4.590 4.340 -0.000 0.000 0.208 45 L C 0.557 177.436 176.870 0.015 0.000 1.095 45 L CA 2.098 56.943 54.840 0.009 0.000 0.770 45 L CB 0.280 42.349 42.059 0.017 0.000 0.914 45 L HN 0.385 nan 8.230 nan 0.000 0.439 46 A N -2.125 120.707 122.820 0.020 0.000 2.549 46 A HA 0.424 4.743 4.320 -0.000 0.000 0.291 46 A C -1.223 176.376 177.584 0.025 0.000 1.034 46 A CA -0.793 51.258 52.037 0.025 0.000 0.655 46 A CB -0.093 18.930 19.000 0.039 0.000 1.299 46 A HN 0.014 nan 8.150 nan 0.000 0.427 50 V N 5.074 124.992 119.914 0.007 0.000 2.540 50 V HA 0.591 4.710 4.120 -0.000 0.000 0.302 50 V C -0.509 175.583 176.094 -0.004 0.000 1.035 50 V CA -0.552 61.742 62.300 -0.009 0.000 0.873 50 V CB 1.938 33.757 31.823 -0.006 0.000 0.992 50 V HN 0.666 nan 8.190 nan 0.000 0.428 51 L N 5.428 126.628 121.223 -0.037 0.000 2.287 51 L HA 0.559 4.899 4.340 -0.000 0.000 0.287 51 L C -1.141 175.688 176.870 -0.069 0.000 1.022 51 L CA -0.601 54.212 54.840 -0.045 0.000 0.814 51 L CB 1.270 43.278 42.059 -0.085 0.000 1.217 51 L HN 0.672 nan 8.230 nan 0.000 0.420 52 Y N 3.605 123.818 120.300 -0.145 0.000 2.409 52 Y HA 0.591 5.141 4.550 -0.000 0.000 0.343 52 Y C -1.054 174.771 175.900 -0.125 0.000 0.973 52 Y CA -0.474 57.517 58.100 -0.181 0.000 1.064 52 Y CB 1.701 40.083 38.460 -0.129 0.000 1.207 52 Y HN 0.566 nan 8.280 nan 0.000 0.452 53 D N 3.059 122.880 120.400 -0.966 0.000 2.622 53 D HA 0.196 4.836 4.640 -0.000 0.000 0.255 53 D C 0.152 176.050 176.300 -0.670 0.000 1.246 53 D CA -0.262 53.363 54.000 -0.625 0.000 0.795 53 D CB 2.467 43.113 40.800 -0.256 0.000 1.369 53 D HN 0.527 nan 8.370 nan 0.000 0.425 54 V N -0.588 119.108 119.914 -0.365 0.000 3.129 54 V HA 0.182 4.302 4.120 -0.000 0.000 0.259 54 V C 0.894 176.916 176.094 -0.119 0.000 1.116 54 V CA 0.264 62.433 62.300 -0.219 0.000 1.127 54 V CB -0.160 31.602 31.823 -0.101 0.000 0.742 54 V HN 0.250 nan 8.190 nan 0.000 0.474 55 V N 3.042 122.899 119.914 -0.095 0.000 2.508 55 V HA 0.285 4.405 4.120 -0.000 0.000 0.281 55 V C 0.508 176.600 176.094 -0.004 0.000 1.041 55 V CA -0.364 61.902 62.300 -0.057 0.000 1.016 55 V CB 0.842 32.634 31.823 -0.052 0.000 0.984 55 V HN 0.380 nan 8.190 nan 0.000 0.478 56 K N 3.164 123.518 120.400 -0.078 0.000 2.154 56 K HA 0.530 4.849 4.320 -0.000 0.000 0.264 56 K C 1.293 177.861 176.600 -0.054 0.000 1.008 56 K CA 0.479 56.661 56.287 -0.176 0.000 0.937 56 K CB 1.006 33.291 32.500 -0.358 0.000 1.002 56 K HN 0.932 nan 8.250 nan 0.000 0.469 57 G N 2.025 110.844 108.800 0.030 0.000 2.990 57 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.225 57 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.225 57 G C 1.029 175.975 174.900 0.077 0.000 1.304 57 G CA 0.489 45.624 45.100 0.059 0.000 0.816 57 G HN 0.554 nan 8.290 nan 0.000 0.528 58 M N 1.883 121.506 119.600 0.039 0.000 2.108 58 M HA -0.032 4.448 4.480 -0.000 0.000 0.261 58 M C -0.323 175.968 176.300 -0.015 0.000 1.066 58 M CA 2.988 58.287 55.300 -0.002 0.000 1.107 58 M CB -1.583 30.999 32.600 -0.030 0.000 1.356 58 M HN 0.322 nan 8.290 nan 0.000 0.406 59 P HA -0.147 nan 4.420 nan 0.000 0.217 59 P C 1.195 178.444 177.300 -0.085 0.000 1.150 59 P CA 1.342 64.385 63.100 -0.095 0.000 0.832 59 P CB -0.146 31.420 31.700 -0.222 0.000 0.787 60 E N -0.116 120.074 120.200 -0.017 0.000 2.072 60 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 60 E C 2.147 178.730 176.600 -0.028 0.000 0.985 60 E CA 1.898 58.293 56.400 -0.009 0.000 0.801 60 E CB -1.404 28.347 29.700 0.085 0.000 0.750 60 E HN 0.117 nan 8.360 nan 0.000 0.452 61 G N 0.669 109.458 108.800 -0.019 0.000 2.402 61 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.216 61 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.216 61 G C 1.546 176.408 174.900 -0.064 0.000 1.162 61 G CA 0.873 45.954 45.100 -0.032 0.000 0.777 61 G HN 0.254 nan 8.290 nan 0.000 0.539 62 K N 0.546 120.904 120.400 -0.070 0.000 2.097 62 K HA 0.092 4.412 4.320 -0.000 0.000 0.205 62 K C 2.908 179.450 176.600 -0.096 0.000 1.050 62 K CA 0.867 57.102 56.287 -0.085 0.000 0.938 62 K CB -0.158 32.292 32.500 -0.084 0.000 0.718 62 K HN 0.266 nan 8.250 nan 0.000 0.442 63 A N 1.451 124.214 122.820 -0.095 0.000 1.930 63 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 63 A C 2.110 179.604 177.584 -0.150 0.000 1.175 63 A CA 1.082 53.059 52.037 -0.099 0.000 0.627 63 A CB -0.506 18.440 19.000 -0.090 0.000 0.815 63 A HN 0.138 nan 8.150 nan 0.000 0.443 64 L N -0.648 120.464 121.223 -0.184 0.000 2.017 64 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 64 L C 2.475 178.933 176.870 -0.686 0.000 1.073 64 L CA 1.722 56.350 54.840 -0.353 0.000 0.745 64 L CB -0.462 41.470 42.059 -0.210 0.000 0.894 64 L HN 0.382 nan 8.230 nan 0.000 0.432 65 D N 0.177 120.362 120.400 -0.359 0.000 2.104 65 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 65 D C 2.275 178.493 176.300 -0.138 0.000 0.994 65 D CA 1.441 55.319 54.000 -0.204 0.000 0.830 65 D CB -0.047 40.703 40.800 -0.083 0.000 0.959 65 D HN 0.202 nan 8.370 nan 0.000 0.452 66 L N 0.355 121.515 121.223 -0.104 0.000 2.093 66 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 66 L C 2.655 179.523 176.870 -0.002 0.000 1.085 66 L CA 1.270 56.114 54.840 0.006 0.000 0.755 66 L CB -0.582 41.490 42.059 0.022 0.000 0.904 66 L HN 0.113 nan 8.230 nan 0.000 0.435 67 S N -1.206 114.432 115.700 -0.104 0.000 2.399 67 S HA -0.233 4.237 4.470 -0.000 0.000 0.231 67 S C 1.730 176.361 174.600 0.051 0.000 1.022 67 S CA 1.170 59.340 58.200 -0.050 0.000 0.983 67 S CB -0.752 62.394 63.200 -0.090 0.000 0.803 67 S HN 0.550 nan 8.310 nan 0.000 0.480 68 H N 0.313 119.406 119.070 0.039 0.000 2.423 68 H HA 0.080 4.635 4.556 -0.000 0.000 0.297 68 H C 2.152 177.513 175.328 0.056 0.000 1.075 68 H CA 0.950 57.022 56.048 0.039 0.000 1.342 68 H CB -0.100 29.681 29.762 0.032 0.000 1.395 68 H HN 0.259 nan 8.280 nan 0.000 0.530 69 V N 1.125 121.154 119.914 0.192 0.000 2.392 69 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 69 V C 2.797 178.960 176.094 0.115 0.000 1.059 69 V CA 2.204 64.610 62.300 0.176 0.000 1.051 69 V CB -0.797 31.175 31.823 0.249 0.000 0.658 69 V HN 0.721 nan 8.190 nan 0.000 0.455 70 T N -2.362 112.249 114.554 0.094 0.000 2.759 70 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 70 T C 1.954 176.687 174.700 0.055 0.000 1.042 70 T CA 1.971 64.107 62.100 0.061 0.000 1.140 70 T CB -0.514 68.383 68.868 0.049 0.000 0.864 70 T HN 0.441 nan 8.240 nan 0.000 0.455 71 S N 1.213 116.955 115.700 0.070 0.000 2.355 71 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 71 S C 1.910 176.536 174.600 0.044 0.000 1.031 71 S CA 1.025 59.257 58.200 0.052 0.000 0.993 71 S CB -0.646 62.587 63.200 0.053 0.000 0.859 71 S HN 0.416 nan 8.310 nan 0.000 0.453 72 V N 2.361 122.310 119.914 0.059 0.000 3.460 72 V HA -0.086 4.034 4.120 -0.000 0.000 0.274 72 V C -0.149 175.967 176.094 0.036 0.000 1.248 72 V CA 1.148 63.478 62.300 0.050 0.000 1.212 72 V CB -1.057 30.809 31.823 0.072 0.000 0.939 72 V HN 0.378 nan 8.190 nan 0.000 0.558 73 D N -0.736 119.674 120.400 0.015 0.000 3.629 73 D HA 0.141 4.781 4.640 -0.000 0.000 0.306 73 D C 0.383 176.688 176.300 0.008 0.000 1.431 73 D CA 0.191 54.198 54.000 0.011 0.000 0.748 73 D CB 0.942 41.746 40.800 0.006 0.000 1.315 73 D HN 0.553 nan 8.370 nan 0.000 0.667 74 T N -2.092 112.469 114.554 0.012 0.000 2.926 74 T HA 0.635 4.985 4.350 -0.000 0.000 0.289 74 T C -0.358 174.351 174.700 0.014 0.000 1.054 74 T CA -0.830 61.274 62.100 0.008 0.000 1.015 74 T CB 2.647 71.516 68.868 0.003 0.000 1.167 74 T HN -0.131 nan 8.240 nan 0.000 0.526 75 N N 0.621 119.327 118.700 0.011 0.000 2.617 75 N HA 0.522 5.262 4.740 -0.000 0.000 0.263 75 N C -1.030 174.488 175.510 0.013 0.000 1.074 75 N CA -0.532 52.526 53.050 0.014 0.000 0.841 75 N CB 1.049 39.544 38.487 0.012 0.000 1.221 75 N HN 0.885 nan 8.380 nan 0.000 0.529 76 V N -0.077 119.847 119.914 0.016 0.000 3.130 76 V HA 0.740 4.860 4.120 -0.000 0.000 0.310 76 V C -0.080 176.023 176.094 0.015 0.000 1.158 76 V CA -1.006 61.303 62.300 0.015 0.000 1.029 76 V CB 1.494 33.327 31.823 0.016 0.000 1.057 76 V HN 0.423 nan 8.190 nan 0.000 0.436 77 S N 1.093 116.800 115.700 0.012 0.000 2.457 77 S HA 0.726 5.196 4.470 -0.000 0.000 0.289 77 S C -0.655 173.947 174.600 0.003 0.000 1.163 77 S CA -0.402 57.803 58.200 0.007 0.000 1.078 77 S CB 0.895 64.098 63.200 0.005 0.000 0.987 77 S HN 1.039 nan 8.310 nan 0.000 0.482 78 V N 6.668 126.579 119.914 -0.005 0.000 2.407 78 V HA 0.606 4.726 4.120 -0.000 0.000 0.291 78 V C -0.029 176.046 176.094 -0.032 0.000 1.018 78 V CA -0.686 61.605 62.300 -0.014 0.000 0.842 78 V CB 1.264 33.079 31.823 -0.014 0.000 0.996 78 V HN 0.893 nan 8.190 nan 0.000 0.426 79 R N 2.428 122.905 120.500 -0.038 0.000 2.725 79 R HA 0.840 5.180 4.340 -0.000 0.000 0.277 79 R C -0.651 175.596 176.300 -0.088 0.000 0.987 79 R CA -0.592 55.475 56.100 -0.055 0.000 0.901 79 R CB 2.481 32.757 30.300 -0.040 0.000 1.207 79 R HN 0.796 nan 8.270 nan 0.000 0.463 80 A N 1.864 124.606 122.820 -0.131 0.000 2.303 80 A HA 0.562 4.882 4.320 -0.000 0.000 0.317 80 A C -0.514 176.900 177.584 -0.284 0.000 1.149 80 A CA -0.424 51.464 52.037 -0.248 0.000 0.822 80 A CB 0.804 19.612 19.000 -0.320 0.000 1.131 80 A HN 0.592 nan 8.150 nan 0.000 0.493 84 S N -1.196 114.616 115.700 0.187 0.000 2.578 84 S HA 0.382 4.852 4.470 -0.000 0.000 0.301 84 S C -0.204 174.330 174.600 -0.110 0.000 1.091 84 S CA -0.591 57.654 58.200 0.074 0.000 1.032 84 S CB 0.910 64.121 63.200 0.019 0.000 1.064 84 S HN 0.165 nan 8.310 nan 0.000 0.508 85 Y N 1.784 121.963 120.300 -0.201 0.000 2.618 85 Y HA 0.133 4.683 4.550 -0.000 0.000 0.351 85 Y C 2.203 177.768 175.900 -0.558 0.000 1.221 85 Y CA 0.031 57.872 58.100 -0.432 0.000 1.248 85 Y CB -1.811 36.538 38.460 -0.185 0.000 1.119 85 Y HN 0.985 nan 8.280 nan 0.000 0.483 86 A N 0.258 122.925 122.820 -0.254 0.000 1.974 86 A HA -0.447 3.873 4.320 -0.000 0.000 0.273 86 A C 2.424 179.940 177.584 -0.114 0.000 2.900 86 A CA 2.576 54.530 52.037 -0.137 0.000 0.798 86 A CB -1.566 17.392 19.000 -0.070 0.000 0.804 86 A HN 0.593 nan 8.150 nan 0.000 0.609 87 A N -1.699 121.041 122.820 -0.134 0.000 1.929 87 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 87 A C 2.113 179.650 177.584 -0.079 0.000 1.176 87 A CA 1.485 53.465 52.037 -0.095 0.000 0.628 87 A CB -0.342 18.574 19.000 -0.139 0.000 0.816 87 A HN 0.648 nan 8.150 nan 0.000 0.444 88 L N -0.709 120.451 121.223 -0.106 0.000 2.298 88 L HA 0.038 4.378 4.340 -0.000 0.000 0.209 88 L C 0.628 177.505 176.870 0.012 0.000 1.084 88 L CA 0.107 54.932 54.840 -0.026 0.000 0.816 88 L CB -0.531 41.551 42.059 0.038 0.000 0.967 88 L HN 0.104 nan 8.230 nan 0.000 0.460 89 T N 0.770 115.308 114.554 -0.026 0.000 2.905 89 T HA 0.199 4.549 4.350 -0.000 0.000 0.299 89 T C 1.178 175.895 174.700 0.028 0.000 1.024 89 T CA 1.021 63.136 62.100 0.025 0.000 1.151 89 T CB 0.683 69.547 68.868 -0.006 0.000 0.987 89 T HN 0.601 nan 8.240 nan 0.000 0.535 90 G N 2.122 110.950 108.800 0.048 0.000 2.189 90 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.267 90 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.267 90 G C 0.295 175.227 174.900 0.052 0.000 0.975 90 G CA -0.014 45.113 45.100 0.044 0.000 0.644 90 G HN 1.250 nan 8.290 nan 0.000 0.537 91 A N 0.323 123.177 122.820 0.057 0.000 2.451 91 A HA 0.525 4.845 4.320 -0.000 0.000 0.266 91 A C 1.230 178.876 177.584 0.104 0.000 1.119 91 A CA 0.680 52.758 52.037 0.069 0.000 0.786 91 A CB 0.265 19.298 19.000 0.056 0.000 1.061 91 A HN 0.267 nan 8.150 nan 0.000 0.503 92 D N 0.700 121.179 120.400 0.131 0.000 2.183 92 D HA -0.030 4.610 4.640 -0.000 0.000 0.203 92 D C 0.330 176.816 176.300 0.309 0.000 0.969 92 D CA 1.284 55.412 54.000 0.214 0.000 0.842 92 D CB 0.261 41.175 40.800 0.189 0.000 0.957 92 D HN 0.519 nan 8.370 nan 0.000 0.484 93 C N 0.434 119.868 119.300 0.224 0.000 2.880 93 C HA 0.520 4.980 4.460 -0.000 0.000 0.320 93 C C -1.166 173.884 174.990 0.100 0.000 1.176 93 C CA -0.577 58.562 59.018 0.203 0.000 1.390 93 C CB 1.226 29.147 27.740 0.301 0.000 1.846 93 C HN -0.099 nan 8.230 nan 0.000 0.478 94 V N 6.666 126.599 119.914 0.032 0.000 2.444 94 V HA 0.516 4.636 4.120 -0.000 0.000 0.294 94 V C -0.297 175.783 176.094 -0.024 0.000 1.022 94 V CA -0.237 62.065 62.300 0.004 0.000 0.850 94 V CB 1.546 33.356 31.823 -0.022 0.000 0.992 94 V HN 0.734 nan 8.190 nan 0.000 0.426 95 I N 5.264 125.837 120.570 0.005 0.000 2.355 95 I HA 0.442 4.611 4.170 -0.000 0.000 0.288 95 I C -0.538 175.581 176.117 0.004 0.000 0.999 95 I CA -0.814 60.483 61.300 -0.005 0.000 1.163 95 I CB 1.910 39.925 38.000 0.025 0.000 1.316 95 I HN 0.258 nan 8.210 nan 0.000 0.454 96 V N 5.136 125.040 119.914 -0.017 0.000 2.333 96 V HA 0.227 4.347 4.120 -0.000 0.000 0.274 96 V C 0.940 177.040 176.094 0.011 0.000 1.028 96 V CA -0.228 62.075 62.300 0.005 0.000 0.851 96 V CB 1.031 32.845 31.823 -0.016 0.000 1.000 96 V HN 0.924 nan 8.190 nan 0.000 0.456 97 T N 0.812 115.385 114.554 0.032 0.000 3.043 97 T HA 0.388 4.738 4.350 -0.000 0.000 0.272 97 T C 0.701 175.425 174.700 0.040 0.000 0.990 97 T CA 0.405 62.523 62.100 0.030 0.000 0.897 97 T CB 0.442 69.324 68.868 0.024 0.000 1.111 97 T HN 0.746 nan 8.240 nan 0.000 0.529 98 A N 0.736 123.592 122.820 0.059 0.000 2.520 98 A HA 0.654 4.974 4.320 -0.000 0.000 0.245 98 A C 1.012 178.633 177.584 0.062 0.000 1.072 98 A CA 0.514 52.593 52.037 0.070 0.000 0.761 98 A CB -0.772 18.301 19.000 0.121 0.000 1.004 98 A HN 1.509 nan 8.150 nan 0.000 0.499 99 G N 0.389 109.221 108.800 0.053 0.000 2.359 99 G HA2 0.319 4.278 3.960 -0.000 0.000 0.314 99 G HA3 0.319 4.278 3.960 -0.000 0.000 0.314 99 G C -0.931 173.994 174.900 0.041 0.000 1.364 99 G CA -0.874 44.261 45.100 0.059 0.000 0.978 99 G HN 0.832 nan 8.290 nan 0.000 0.615 100 L N 0.397 121.643 121.223 0.039 0.000 2.418 100 L HA 0.485 4.824 4.340 -0.000 0.000 0.265 100 L C 2.107 178.996 176.870 0.031 0.000 1.143 100 L CA 0.226 55.063 54.840 -0.004 0.000 0.809 100 L CB 1.549 43.550 42.059 -0.096 0.000 1.124 100 L HN 0.988 nan 8.230 nan 0.000 0.456 101 T N -2.064 112.516 114.554 0.042 0.000 3.018 101 T HA 0.238 4.588 4.350 -0.000 0.000 0.246 101 T C 0.629 175.488 174.700 0.265 0.000 1.026 101 T CA -0.004 62.181 62.100 0.142 0.000 1.081 101 T CB 0.443 69.363 68.868 0.088 0.000 0.970 101 T HN 0.468 nan 8.240 nan 0.000 0.475 102 K N 0.739 121.211 120.400 0.119 0.000 2.213 102 K HA 0.599 4.919 4.320 -0.000 0.000 0.254 102 K C -2.814 173.739 176.600 -0.078 0.000 1.062 102 K CA -2.333 54.049 56.287 0.157 0.000 0.884 102 K CB 0.126 32.702 32.500 0.127 0.000 1.437 102 K HN -0.116 nan 8.250 nan 0.000 0.464 106 E N 0.771 121.035 120.200 0.107 0.000 2.465 106 E HA 0.243 4.593 4.350 -0.000 0.000 0.195 106 E C -0.402 176.275 176.600 0.129 0.000 1.028 106 E CA -0.625 55.830 56.400 0.092 0.000 0.899 106 E CB 0.181 29.916 29.700 0.057 0.000 1.032 106 E HN 0.587 nan 8.360 nan 0.000 0.468 107 W N 2.261 123.556 121.300 -0.008 0.000 2.295 107 W HA 0.039 4.699 4.660 -0.000 0.000 0.335 107 W C -0.051 176.461 176.519 -0.011 0.000 1.351 107 W CA 0.593 57.931 57.345 -0.011 0.000 1.273 107 W CB 0.651 30.105 29.460 -0.011 0.000 1.214 107 W HN -0.196 nan 8.180 nan 0.000 0.563 108 S N 5.865 121.147 115.700 -0.697 0.000 2.619 108 S HA 0.382 4.852 4.470 -0.000 0.000 0.280 108 S C 0.693 174.760 174.600 -0.888 0.000 1.150 108 S CA -0.863 56.910 58.200 -0.711 0.000 0.978 108 S CB 1.006 64.019 63.200 -0.312 0.000 1.041 108 S HN 0.700 nan 8.310 nan 0.000 0.485 109 R N 2.833 122.786 120.500 -0.912 0.000 2.096 109 R HA -0.045 4.295 4.340 -0.000 0.000 0.235 109 R C 1.288 177.419 176.300 -0.282 0.000 1.127 109 R CA 1.328 57.082 56.100 -0.577 0.000 0.968 109 R CB -0.316 29.745 30.300 -0.398 0.000 0.861 109 R HN 0.551 nan 8.270 nan 0.000 0.440 110 N N 0.991 119.547 118.700 -0.239 0.000 2.289 110 N HA -0.132 4.608 4.740 -0.000 0.000 0.184 110 N C 0.910 176.375 175.510 -0.075 0.000 1.016 110 N CA 1.136 54.112 53.050 -0.124 0.000 0.872 110 N CB -0.276 38.145 38.487 -0.109 0.000 0.973 110 N HN 0.160 nan 8.380 nan 0.000 0.433 111 D N 0.312 120.650 120.400 -0.103 0.000 2.309 111 D HA -0.060 4.580 4.640 -0.000 0.000 0.212 111 D C 1.681 178.060 176.300 0.132 0.000 0.968 111 D CA 0.357 54.358 54.000 0.001 0.000 0.882 111 D CB -0.041 40.739 40.800 -0.032 0.000 0.918 111 D HN 0.329 nan 8.370 nan 0.000 0.503 112 L N -0.067 121.195 121.223 0.064 0.000 2.492 112 L HA -0.031 4.309 4.340 -0.000 0.000 0.223 112 L C 2.086 179.094 176.870 0.230 0.000 1.132 112 L CA -0.173 54.775 54.840 0.179 0.000 0.850 112 L CB -0.113 41.978 42.059 0.054 0.000 0.966 112 L HN 0.037 nan 8.230 nan 0.000 0.454 113 L N 1.835 123.125 121.223 0.112 0.000 1.997 113 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 113 L C -0.241 176.645 176.870 0.027 0.000 1.074 113 L CA 2.406 57.276 54.840 0.051 0.000 0.763 113 L CB -1.401 40.662 42.059 0.006 0.000 0.890 113 L HN 0.150 nan 8.230 nan 0.000 0.434 114 P HA -0.146 nan 4.420 nan 0.000 0.226 114 P C 1.471 178.616 177.300 -0.258 0.000 1.153 114 P CA 1.476 64.452 63.100 -0.207 0.000 0.777 114 P CB -0.134 31.348 31.700 -0.364 0.000 0.794 115 F N 0.357 120.305 119.950 -0.003 0.000 2.387 115 F HA 0.087 4.614 4.527 -0.000 0.000 0.294 115 F C 2.021 177.828 175.800 0.011 0.000 1.093 115 F CA 0.742 58.746 58.000 0.006 0.000 1.420 115 F CB -0.731 38.275 39.000 0.010 0.000 1.086 115 F HN -0.100 nan 8.300 nan 0.000 0.531 116 N N -0.772 118.041 118.700 0.188 0.000 2.294 116 N HA -0.031 4.709 4.740 -0.000 0.000 0.186 116 N C 1.890 177.436 175.510 0.060 0.000 1.107 116 N CA 0.957 54.075 53.050 0.114 0.000 0.884 116 N CB -0.199 38.349 38.487 0.101 0.000 1.030 116 N HN 0.182 nan 8.380 nan 0.000 0.482 117 S N 1.751 117.473 115.700 0.037 0.000 2.382 117 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 117 S C 1.825 176.429 174.600 0.007 0.000 1.027 117 S CA 1.117 59.323 58.200 0.009 0.000 0.991 117 S CB -0.237 62.959 63.200 -0.007 0.000 0.823 117 S HN 0.469 nan 8.310 nan 0.000 0.469 118 K N 1.302 121.710 120.400 0.013 0.000 2.103 118 K HA 0.125 4.445 4.320 -0.000 0.000 0.204 118 K C 2.046 178.666 176.600 0.032 0.000 1.052 118 K CA 1.302 57.598 56.287 0.015 0.000 0.945 118 K CB -0.617 31.892 32.500 0.015 0.000 0.722 118 K HN 0.405 nan 8.250 nan 0.000 0.443 119 I N 1.140 121.743 120.570 0.054 0.000 2.179 119 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 119 I C 2.225 178.378 176.117 0.060 0.000 1.088 119 I CA 0.943 62.292 61.300 0.081 0.000 1.357 119 I CB -0.242 37.815 38.000 0.095 0.000 1.051 119 I HN 0.162 nan 8.210 nan 0.000 0.409 120 I N 0.568 121.157 120.570 0.031 0.000 2.226 120 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 120 I C 2.644 178.743 176.117 -0.029 0.000 1.100 120 I CA 1.461 62.760 61.300 -0.001 0.000 1.374 120 I CB -1.262 36.727 38.000 -0.019 0.000 1.057 120 I HN 0.301 nan 8.210 nan 0.000 0.413 121 R N 0.970 121.454 120.500 -0.026 0.000 2.081 121 R HA -0.218 4.122 4.340 -0.000 0.000 0.235 121 R C 2.259 178.523 176.300 -0.061 0.000 1.131 121 R CA 1.793 57.867 56.100 -0.044 0.000 0.960 121 R CB -0.172 30.108 30.300 -0.032 0.000 0.856 121 R HN 0.386 nan 8.270 nan 0.000 0.436 122 E N 0.338 120.514 120.200 -0.040 0.000 2.077 122 E HA -0.195 4.154 4.350 -0.000 0.000 0.193 122 E C 1.984 178.466 176.600 -0.196 0.000 0.989 122 E CA 1.492 57.849 56.400 -0.072 0.000 0.800 122 E CB -0.078 29.634 29.700 0.020 0.000 0.746 122 E HN 0.430 nan 8.360 nan 0.000 0.452 123 I N 0.624 121.113 120.570 -0.135 0.000 2.226 123 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 123 I C 2.569 178.559 176.117 -0.213 0.000 1.100 123 I CA 1.161 62.338 61.300 -0.206 0.000 1.374 123 I CB -0.669 37.317 38.000 -0.023 0.000 1.057 123 I HN 0.249 nan 8.210 nan 0.000 0.413 124 G N 0.228 108.941 108.800 -0.145 0.000 2.476 124 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 124 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 124 G C 1.550 176.357 174.900 -0.156 0.000 1.164 124 G CA 0.589 45.607 45.100 -0.136 0.000 0.768 124 G HN 0.427 nan 8.290 nan 0.000 0.560 125 Q N 0.051 119.751 119.800 -0.166 0.000 2.181 125 Q HA -0.089 4.251 4.340 -0.000 0.000 0.205 125 Q C 2.447 178.308 176.000 -0.233 0.000 0.980 125 Q CA 1.100 56.799 55.803 -0.173 0.000 0.862 125 Q CB -0.145 28.504 28.738 -0.148 0.000 0.905 125 Q HN 0.466 nan 8.270 nan 0.000 0.429 126 N N 0.433 118.951 118.700 -0.304 0.000 2.216 126 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 126 N C 1.825 177.235 175.510 -0.167 0.000 1.017 126 N CA 0.832 53.705 53.050 -0.296 0.000 0.861 126 N CB 0.034 38.190 38.487 -0.552 0.000 0.986 126 N HN 0.250 nan 8.380 nan 0.000 0.428 127 I N 1.665 122.148 120.570 -0.144 0.000 2.286 127 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 127 I C 2.527 178.584 176.117 -0.101 0.000 1.115 127 I CA 1.044 62.298 61.300 -0.076 0.000 1.392 127 I CB -0.131 37.819 38.000 -0.085 0.000 1.065 127 I HN 0.101 nan 8.210 nan 0.000 0.418 128 K N 1.381 121.697 120.400 -0.141 0.000 2.103 128 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 128 K C 2.177 178.673 176.600 -0.173 0.000 1.048 128 K CA 1.736 57.942 56.287 -0.135 0.000 0.930 128 K CB -0.002 32.417 32.500 -0.134 0.000 0.716 128 K HN 0.194 nan 8.250 nan 0.000 0.444 129 K N -0.784 119.440 120.400 -0.294 0.000 2.067 129 K HA -0.082 4.238 4.320 -0.000 0.000 0.203 129 K C 1.615 177.956 176.600 -0.432 0.000 1.048 129 K CA 1.029 57.046 56.287 -0.451 0.000 0.954 129 K CB -0.029 32.013 32.500 -0.763 0.000 0.737 129 K HN 0.195 nan 8.250 nan 0.000 0.444 130 Y N -0.082 120.187 120.300 -0.050 0.000 2.476 130 Y HA 0.116 4.666 4.550 -0.000 0.000 0.283 130 Y C 0.704 176.590 175.900 -0.022 0.000 1.109 130 Y CA -0.466 57.614 58.100 -0.032 0.000 1.246 130 Y CB 0.592 39.033 38.460 -0.033 0.000 1.068 130 Y HN 0.176 nan 8.280 nan 0.000 0.552 131 C N -1.722 117.632 119.300 0.090 0.000 2.985 131 C HA 0.407 4.867 4.460 -0.000 0.000 0.332 131 C C 0.560 175.564 174.990 0.024 0.000 1.164 131 C CA -1.849 57.207 59.018 0.063 0.000 1.347 131 C CB 1.907 29.691 27.740 0.073 0.000 1.764 131 C HN 0.331 nan 8.230 nan 0.000 0.489 132 K N -0.171 120.251 120.400 0.037 0.000 2.671 132 K HA -0.246 4.074 4.320 -0.000 0.000 0.238 132 K C 0.756 177.416 176.600 0.100 0.000 0.912 132 K CA 1.668 57.994 56.287 0.065 0.000 0.712 132 K CB -1.511 31.031 32.500 0.071 0.000 1.237 132 K HN 0.982 nan 8.250 nan 0.000 0.460 133 T N -0.440 114.158 114.554 0.074 0.000 2.828 133 T HA 0.296 4.645 4.350 -0.000 0.000 0.290 133 T C -0.540 174.189 174.700 0.049 0.000 1.019 133 T CA -0.572 61.582 62.100 0.091 0.000 1.031 133 T CB 0.293 69.192 68.868 0.053 0.000 1.001 133 T HN 0.130 nan 8.240 nan 0.000 0.531 134 F N 3.735 123.549 119.950 -0.227 0.000 2.404 134 F HA 0.585 5.112 4.527 -0.000 0.000 0.354 134 F C -0.590 175.041 175.800 -0.282 0.000 1.122 134 F CA -1.446 56.257 58.000 -0.495 0.000 1.080 134 F CB 0.333 38.490 39.000 -1.406 0.000 1.131 134 F HN 0.369 nan 8.300 nan 0.000 0.471 135 I N 7.673 127.839 120.570 -0.672 0.000 2.336 135 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 135 I C -0.532 175.195 176.117 -0.650 0.000 0.991 135 I CA -0.523 60.478 61.300 -0.499 0.000 1.227 135 I CB 1.432 39.233 38.000 -0.331 0.000 1.366 135 I HN 0.440 nan 8.210 nan 0.000 0.466 136 I N 6.861 127.195 120.570 -0.393 0.000 2.382 136 I HA 0.290 4.460 4.170 -0.000 0.000 0.285 136 I C -0.334 175.678 176.117 -0.176 0.000 1.007 136 I CA -0.693 60.434 61.300 -0.288 0.000 1.142 136 I CB 1.672 39.588 38.000 -0.139 0.000 1.289 136 I HN 0.232 nan 8.210 nan 0.000 0.453 137 V N 7.278 127.083 119.914 -0.180 0.000 2.607 137 V HA 0.208 4.328 4.120 -0.000 0.000 0.289 137 V C 0.711 176.753 176.094 -0.087 0.000 1.053 137 V CA -0.147 62.075 62.300 -0.130 0.000 0.996 137 V CB 1.922 33.649 31.823 -0.161 0.000 0.995 137 V HN 0.595 nan 8.190 nan 0.000 0.476 138 V N 1.737 121.621 119.914 -0.051 0.000 3.250 138 V HA 0.035 4.155 4.120 -0.000 0.000 0.240 138 V C 1.053 177.145 176.094 -0.003 0.000 1.275 138 V CA 0.456 62.738 62.300 -0.029 0.000 1.206 138 V CB 0.518 32.337 31.823 -0.007 0.000 0.976 138 V HN 0.944 nan 8.190 nan 0.000 0.467 139 T N 2.896 117.453 114.554 0.005 0.000 2.891 139 T HA -0.013 4.337 4.350 -0.000 0.000 0.296 139 T C 0.201 174.925 174.700 0.039 0.000 1.025 139 T CA 0.611 62.729 62.100 0.030 0.000 1.149 139 T CB -0.094 68.788 68.868 0.024 0.000 1.007 139 T HN 0.235 nan 8.240 nan 0.000 0.528 140 N N 3.755 122.499 118.700 0.072 0.000 2.515 140 N HA 0.293 5.033 4.740 -0.000 0.000 0.279 140 N C -2.453 173.084 175.510 0.046 0.000 1.164 140 N CA -1.831 51.266 53.050 0.078 0.000 0.982 140 N CB 0.955 39.510 38.487 0.112 0.000 1.170 140 N HN 0.341 nan 8.380 nan 0.000 0.474 141 P HA 0.013 nan 4.420 nan 0.000 0.281 141 P C 1.267 178.585 177.300 0.030 0.000 1.286 141 P CA -0.365 62.746 63.100 0.018 0.000 0.772 141 P CB 0.870 32.559 31.700 -0.018 0.000 0.862 142 L N 4.276 125.540 121.223 0.069 0.000 1.976 142 L HA -0.221 4.119 4.340 -0.000 0.000 0.223 142 L C 1.433 178.304 176.870 0.002 0.000 1.081 142 L CA 2.372 57.235 54.840 0.037 0.000 0.784 142 L CB -1.015 41.078 42.059 0.057 0.000 0.896 142 L HN 0.378 nan 8.230 nan 0.000 0.438 143 D N -0.792 119.627 120.400 0.031 0.000 2.178 143 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 143 D C 2.184 178.491 176.300 0.011 0.000 0.980 143 D CA 1.629 55.649 54.000 0.032 0.000 0.842 143 D CB -0.041 40.793 40.800 0.056 0.000 0.948 143 D HN 0.499 nan 8.370 nan 0.000 0.472 144 C N 0.915 120.216 119.300 0.001 0.000 2.446 144 C HA -0.050 4.410 4.460 -0.000 0.000 0.277 144 C C 2.738 177.705 174.990 -0.039 0.000 1.275 144 C CA 0.194 59.209 59.018 -0.006 0.000 1.727 144 C CB -0.602 27.134 27.740 -0.007 0.000 2.010 144 C HN 0.349 nan 8.230 nan 0.000 0.486 145 M N 0.762 120.332 119.600 -0.050 0.000 2.229 145 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 145 M C 2.168 178.372 176.300 -0.159 0.000 1.063 145 M CA 1.353 56.608 55.300 -0.076 0.000 1.114 145 M CB -1.417 31.153 32.600 -0.050 0.000 1.387 145 M HN 0.258 nan 8.290 nan 0.000 0.420 146 V N 0.158 119.936 119.914 -0.228 0.000 2.343 146 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 146 V C 2.475 178.175 176.094 -0.657 0.000 1.051 146 V CA 1.669 63.686 62.300 -0.471 0.000 1.036 146 V CB -0.815 30.660 31.823 -0.579 0.000 0.654 146 V HN 0.473 nan 8.190 nan 0.000 0.451 147 K N -0.060 120.102 120.400 -0.396 0.000 2.057 147 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 147 K C 2.107 178.652 176.600 -0.091 0.000 1.050 147 K CA 1.397 57.603 56.287 -0.135 0.000 0.935 147 K CB -0.133 32.446 32.500 0.131 0.000 0.715 147 K HN 0.332 nan 8.250 nan 0.000 0.439 148 V N 1.367 121.225 119.914 -0.094 0.000 2.343 148 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 148 V C 2.393 178.428 176.094 -0.099 0.000 1.051 148 V CA 1.873 64.132 62.300 -0.068 0.000 1.036 148 V CB -0.385 31.404 31.823 -0.056 0.000 0.654 148 V HN 0.442 nan 8.190 nan 0.000 0.451 149 M N -0.172 119.337 119.600 -0.152 0.000 2.117 149 M HA -0.178 4.302 4.480 -0.000 0.000 0.262 149 M C 2.173 178.378 176.300 -0.159 0.000 1.065 149 M CA 2.075 57.279 55.300 -0.161 0.000 1.114 149 M CB -1.108 31.370 32.600 -0.204 0.000 1.361 149 M HN 0.452 nan 8.290 nan 0.000 0.408 150 C N 0.650 119.832 119.300 -0.197 0.000 2.413 150 C HA -0.173 4.287 4.460 -0.000 0.000 0.277 150 C C 2.391 177.353 174.990 -0.046 0.000 1.228 150 C CA 1.807 60.761 59.018 -0.107 0.000 1.731 150 C CB -1.195 26.545 27.740 -0.001 0.000 2.042 150 C HN 0.681 nan 8.230 nan 0.000 0.468 151 E N 0.527 120.712 120.200 -0.025 0.000 2.077 151 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 151 E C 2.402 178.977 176.600 -0.042 0.000 0.989 151 E CA 1.473 57.863 56.400 -0.016 0.000 0.800 151 E CB -0.322 29.378 29.700 -0.000 0.000 0.746 151 E HN 0.765 nan 8.360 nan 0.000 0.452 152 A N 1.352 124.136 122.820 -0.059 0.000 1.929 152 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 152 A C 2.313 179.846 177.584 -0.085 0.000 1.176 152 A CA 1.679 53.674 52.037 -0.071 0.000 0.628 152 A CB -0.399 18.555 19.000 -0.078 0.000 0.816 152 A HN 0.309 nan 8.150 nan 0.000 0.444 153 S N -1.852 113.793 115.700 -0.091 0.000 2.470 153 S HA 0.318 4.788 4.470 -0.000 0.000 0.225 153 S C 1.630 176.182 174.600 -0.081 0.000 1.006 153 S CA 1.220 59.361 58.200 -0.097 0.000 0.934 153 S CB -0.475 62.661 63.200 -0.106 0.000 0.778 153 S HN 1.895 nan 8.310 nan 0.000 0.517 154 G N 1.216 109.975 108.800 -0.068 0.000 2.175 154 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.265 154 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.265 154 G C 0.302 175.170 174.900 -0.054 0.000 0.979 154 G CA 0.495 45.560 45.100 -0.058 0.000 0.663 154 G HN 1.606 nan 8.290 nan 0.000 0.533 155 V N -2.109 117.771 119.914 -0.056 0.000 3.051 155 V HA 0.669 4.789 4.120 -0.000 0.000 0.306 155 V C -1.020 175.050 176.094 -0.040 0.000 1.083 155 V CA -1.873 60.401 62.300 -0.044 0.000 1.104 155 V CB 0.395 32.188 31.823 -0.049 0.000 1.027 155 V HN 0.101 nan 8.190 nan 0.000 0.483 156 P HA 0.147 nan 4.420 nan 0.000 0.267 156 P C 1.123 178.402 177.300 -0.035 0.000 1.200 156 P CA 0.528 63.609 63.100 -0.031 0.000 0.772 156 P CB 0.379 32.081 31.700 0.003 0.000 0.855 157 T N -1.886 112.604 114.554 -0.106 0.000 2.977 157 T HA -0.172 4.178 4.350 -0.000 0.000 0.271 157 T C 1.134 175.869 174.700 0.058 0.000 1.105 157 T CA 1.186 63.216 62.100 -0.117 0.000 1.116 157 T CB -0.821 67.714 68.868 -0.555 0.000 0.878 157 T HN 0.493 nan 8.240 nan 0.000 0.509 158 N N 0.396 119.140 118.700 0.073 0.000 2.461 158 N HA 0.000 4.740 4.740 -0.000 0.000 0.188 158 N C 1.014 176.651 175.510 0.211 0.000 1.134 158 N CA 0.166 53.304 53.050 0.146 0.000 0.878 158 N CB -0.150 38.411 38.487 0.123 0.000 0.972 158 N HN 0.339 nan 8.380 nan 0.000 0.456 159 M N 0.715 120.401 119.600 0.143 0.000 2.475 159 M HA 0.396 4.876 4.480 -0.000 0.000 0.283 159 M C -0.086 176.122 176.300 -0.153 0.000 1.165 159 M CA -0.303 55.088 55.300 0.153 0.000 0.976 159 M CB -0.194 32.465 32.600 0.098 0.000 1.428 159 M HN 0.140 nan 8.290 nan 0.000 0.495 160 I N 0.648 121.135 120.570 -0.138 0.000 2.656 160 I HA 0.605 4.775 4.170 -0.000 0.000 0.292 160 I C -1.164 174.862 176.117 -0.153 0.000 1.144 160 I CA -0.407 60.716 61.300 -0.294 0.000 1.038 160 I CB 1.810 39.700 38.000 -0.183 0.000 1.244 160 I HN 0.359 nan 8.210 nan 0.000 0.420 161 C N 3.430 122.552 119.300 -0.298 0.000 3.320 161 C HA 0.996 5.456 4.460 -0.000 0.000 0.335 161 C C -0.179 174.712 174.990 -0.164 0.000 1.430 161 C CA -0.232 58.731 59.018 -0.092 0.000 1.271 161 C CB 0.925 28.673 27.740 0.013 0.000 1.609 161 C HN 1.105 nan 8.230 nan 0.000 0.457 162 G N 1.020 109.779 108.800 -0.068 0.000 2.513 162 G HA2 0.601 4.560 3.960 -0.000 0.000 0.317 162 G HA3 0.601 4.560 3.960 -0.000 0.000 0.317 162 G C -0.802 174.069 174.900 -0.048 0.000 1.277 162 G CA -0.416 44.631 45.100 -0.088 0.000 0.955 162 G HN 0.981 nan 8.290 nan 0.000 0.484 163 M N 2.698 122.261 119.600 -0.063 0.000 2.146 163 M HA 0.583 5.063 4.480 -0.000 0.000 0.352 163 M C 0.331 176.558 176.300 -0.122 0.000 1.343 163 M CA -0.153 55.114 55.300 -0.054 0.000 1.115 163 M CB 0.842 33.419 32.600 -0.038 0.000 1.657 163 M HN 0.770 nan 8.290 nan 0.000 0.471 164 A N 3.872 126.616 122.820 -0.127 0.000 1.428 164 A HA 0.057 4.377 4.320 -0.000 0.000 0.209 164 A C 1.490 179.007 177.584 -0.112 0.000 1.887 164 A CA 0.174 52.043 52.037 -0.279 0.000 1.545 164 A CB -0.615 18.149 19.000 -0.393 0.000 1.456 164 A HN 0.756 nan 8.150 nan 0.000 0.330 165 C N 0.783 120.075 119.300 -0.014 0.000 2.419 165 C HA -0.018 4.442 4.460 -0.000 0.000 0.283 165 C C 2.571 177.587 174.990 0.043 0.000 1.373 165 C CA 1.663 60.707 59.018 0.043 0.000 1.781 165 C CB -1.272 26.502 27.740 0.057 0.000 1.886 165 C HN 0.686 nan 8.230 nan 0.000 0.520 166 M N -0.105 119.508 119.600 0.023 0.000 2.254 166 M HA -0.088 4.392 4.480 -0.000 0.000 0.265 166 M C 1.996 178.310 176.300 0.023 0.000 1.066 166 M CA 1.421 56.737 55.300 0.028 0.000 1.123 166 M CB -0.146 32.470 32.600 0.027 0.000 1.388 166 M HN 0.385 nan 8.290 nan 0.000 0.425 167 L N 0.618 121.847 121.223 0.009 0.000 2.023 167 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 167 L C 1.698 178.594 176.870 0.044 0.000 1.073 167 L CA 1.987 56.836 54.840 0.015 0.000 0.745 167 L CB -0.831 41.227 42.059 -0.002 0.000 0.900 167 L HN 0.236 nan 8.230 nan 0.000 0.435 168 D N -0.636 119.812 120.400 0.081 0.000 2.117 168 D HA -0.157 4.482 4.640 -0.000 0.000 0.197 168 D C 2.199 178.563 176.300 0.107 0.000 0.987 168 D CA 1.623 55.689 54.000 0.109 0.000 0.829 168 D CB -0.104 40.784 40.800 0.146 0.000 0.961 168 D HN 0.362 nan 8.370 nan 0.000 0.460 169 S N 0.209 115.981 115.700 0.120 0.000 2.383 169 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 169 S C 2.090 176.748 174.600 0.096 0.000 1.026 169 S CA 1.087 59.390 58.200 0.172 0.000 0.981 169 S CB -0.427 62.846 63.200 0.120 0.000 0.818 169 S HN 0.411 nan 8.310 nan 0.000 0.472 170 G N 1.647 110.462 108.800 0.025 0.000 2.418 170 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 170 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 170 G C 1.500 176.325 174.900 -0.125 0.000 1.158 170 G CA 0.406 45.483 45.100 -0.039 0.000 0.771 170 G HN 0.394 nan 8.290 nan 0.000 0.545 171 R N -0.875 119.538 120.500 -0.146 0.000 2.070 171 R HA -0.011 4.329 4.340 -0.000 0.000 0.233 171 R C 2.288 178.268 176.300 -0.534 0.000 1.137 171 R CA 1.178 57.023 56.100 -0.425 0.000 0.945 171 R CB -0.646 29.511 30.300 -0.238 0.000 0.845 171 R HN 0.296 nan 8.270 nan 0.000 0.430 172 F N 2.111 121.904 119.950 -0.261 0.000 2.087 172 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 172 F C 2.065 177.802 175.800 -0.106 0.000 1.100 172 F CA 1.674 59.632 58.000 -0.070 0.000 1.226 172 F CB -0.407 38.596 39.000 0.006 0.000 0.983 172 F HN -0.107 nan 8.300 nan 0.000 0.479 173 R N -0.580 119.889 120.500 -0.051 0.000 2.081 173 R HA -0.185 4.154 4.340 -0.000 0.000 0.235 173 R C 2.301 178.516 176.300 -0.141 0.000 1.131 173 R CA 1.513 57.522 56.100 -0.151 0.000 0.960 173 R CB -0.410 29.818 30.300 -0.119 0.000 0.856 173 R HN 0.098 nan 8.270 nan 0.000 0.436 174 R N 0.233 120.606 120.500 -0.212 0.000 2.081 174 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 174 R C 1.729 177.993 176.300 -0.060 0.000 1.131 174 R CA 1.643 57.630 56.100 -0.190 0.000 0.960 174 R CB -0.559 29.563 30.300 -0.296 0.000 0.856 174 R HN 0.220 nan 8.270 nan 0.000 0.436 175 Y N -0.542 119.778 120.300 0.034 0.000 2.181 175 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 175 Y C 2.351 178.274 175.900 0.039 0.000 1.146 175 Y CA 0.870 59.008 58.100 0.064 0.000 1.164 175 Y CB -0.916 37.618 38.460 0.123 0.000 0.982 175 Y HN -0.124 nan 8.280 nan 0.000 0.515 176 V N -0.114 119.880 119.914 0.133 0.000 2.358 176 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 176 V C 2.565 178.637 176.094 -0.037 0.000 1.047 176 V CA 1.531 63.835 62.300 0.008 0.000 1.035 176 V CB -1.383 30.359 31.823 -0.136 0.000 0.658 176 V HN 0.424 nan 8.190 nan 0.000 0.452 177 A N -0.048 122.745 122.820 -0.046 0.000 1.908 177 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 177 A C 1.993 179.568 177.584 -0.016 0.000 1.181 177 A CA 2.149 54.153 52.037 -0.054 0.000 0.627 177 A CB -0.621 18.346 19.000 -0.054 0.000 0.818 177 A HN 0.528 nan 8.150 nan 0.000 0.445 178 D N -0.103 120.315 120.400 0.030 0.000 2.144 178 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 178 D C 2.218 178.543 176.300 0.040 0.000 0.978 178 D CA 1.456 55.485 54.000 0.049 0.000 0.833 178 D CB -0.405 40.455 40.800 0.099 0.000 0.961 178 D HN 0.420 nan 8.370 nan 0.000 0.470 179 A N 0.225 123.072 122.820 0.045 0.000 1.972 179 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 179 A C 2.191 179.779 177.584 0.008 0.000 1.169 179 A CA 0.873 52.931 52.037 0.034 0.000 0.635 179 A CB -0.462 18.564 19.000 0.043 0.000 0.810 179 A HN 0.241 nan 8.150 nan 0.000 0.446 180 L N -1.232 119.973 121.223 -0.030 0.000 2.554 180 L HA 0.105 4.445 4.340 -0.000 0.000 0.225 180 L C 0.486 177.341 176.870 -0.025 0.000 1.104 180 L CA 0.313 55.118 54.840 -0.057 0.000 0.866 180 L CB 0.038 41.986 42.059 -0.184 0.000 1.047 180 L HN 0.262 nan 8.230 nan 0.000 0.468 181 S N 0.361 116.052 115.700 -0.013 0.000 3.711 181 S HA -0.107 4.363 4.470 -0.000 0.000 0.374 181 S C -0.091 174.502 174.600 -0.012 0.000 0.969 181 S CA 0.648 58.846 58.200 -0.003 0.000 1.198 181 S CB -1.659 61.548 63.200 0.012 0.000 0.903 181 S HN 0.388 nan 8.310 nan 0.000 0.493 182 V N -2.236 117.659 119.914 -0.033 0.000 3.141 182 V HA 0.945 5.064 4.120 -0.000 0.000 0.312 182 V C 0.414 176.485 176.094 -0.038 0.000 1.157 182 V CA -0.572 61.706 62.300 -0.036 0.000 1.041 182 V CB 1.927 33.713 31.823 -0.061 0.000 1.071 182 V HN 0.413 nan 8.190 nan 0.000 0.441 183 S N 1.966 117.645 115.700 -0.033 0.000 2.564 183 S HA 0.375 4.844 4.470 -0.000 0.000 0.278 183 S C -1.031 173.540 174.600 -0.048 0.000 1.333 183 S CA -0.533 57.647 58.200 -0.034 0.000 1.048 183 S CB 0.970 64.154 63.200 -0.026 0.000 0.900 183 S HN 0.837 nan 8.310 nan 0.000 0.505 184 P HA -0.116 nan 4.420 nan 0.000 0.222 184 P C 1.297 178.562 177.300 -0.058 0.000 1.147 184 P CA 0.626 63.688 63.100 -0.064 0.000 0.790 184 P CB 0.053 31.714 31.700 -0.065 0.000 0.780 185 R N 1.532 122.006 120.500 -0.043 0.000 2.117 185 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 185 R C 1.216 177.493 176.300 -0.038 0.000 1.143 185 R CA 1.828 57.907 56.100 -0.035 0.000 0.968 185 R CB -1.400 28.885 30.300 -0.026 0.000 0.863 185 R HN 0.064 nan 8.270 nan 0.000 0.444 186 D N -0.312 120.061 120.400 -0.045 0.000 2.342 186 D HA 0.102 4.742 4.640 -0.000 0.000 0.221 186 D C -0.616 175.640 176.300 -0.074 0.000 1.101 186 D CA 0.100 54.072 54.000 -0.047 0.000 0.837 186 D CB 0.605 41.385 40.800 -0.034 0.000 0.938 186 D HN -0.010 nan 8.370 nan 0.000 0.508 187 V N 1.437 121.297 119.914 -0.091 0.000 2.370 187 V HA 0.222 4.342 4.120 -0.000 0.000 0.283 187 V C -0.209 175.816 176.094 -0.114 0.000 1.023 187 V CA -0.661 61.562 62.300 -0.128 0.000 0.857 187 V CB 1.775 33.503 31.823 -0.158 0.000 0.985 187 V HN -0.141 nan 8.190 nan 0.000 0.443 188 Q N 3.552 123.286 119.800 -0.110 0.000 2.368 188 Q HA 0.776 5.115 4.340 -0.000 0.000 0.263 188 Q C -0.361 175.559 176.000 -0.133 0.000 1.009 188 Q CA 0.096 55.850 55.803 -0.083 0.000 0.818 188 Q CB 1.937 30.655 28.738 -0.034 0.000 1.239 188 Q HN 0.953 nan 8.270 nan 0.000 0.464 189 A N 2.056 124.772 122.820 -0.174 0.000 2.422 189 A HA 0.878 5.198 4.320 -0.000 0.000 0.302 189 A C -0.744 176.822 177.584 -0.030 0.000 1.041 189 A CA -0.584 51.261 52.037 -0.319 0.000 0.708 189 A CB 1.667 20.102 19.000 -0.942 0.000 1.257 189 A HN 0.492 nan 8.150 nan 0.000 0.414 190 T N 1.113 115.765 114.554 0.164 0.000 2.876 190 T HA 0.591 4.941 4.350 -0.000 0.000 0.289 190 T C -0.889 174.006 174.700 0.325 0.000 1.014 190 T CA -0.355 61.876 62.100 0.219 0.000 0.986 190 T CB 1.603 70.514 68.868 0.071 0.000 1.021 190 T HN 0.569 nan 8.240 nan 0.000 0.458 191 V N 4.655 124.697 119.914 0.212 0.000 2.459 191 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 191 V C 0.063 176.206 176.094 0.081 0.000 1.029 191 V CA -0.761 61.610 62.300 0.118 0.000 0.874 191 V CB 1.103 32.969 31.823 0.073 0.000 0.985 191 V HN 0.801 nan 8.190 nan 0.000 0.438 192 I N 1.640 122.250 120.570 0.067 0.000 3.264 192 I HA 1.090 5.260 4.170 -0.000 0.000 0.309 192 I C 0.511 176.720 176.117 0.154 0.000 1.099 192 I CA -0.390 60.947 61.300 0.061 0.000 0.989 192 I CB 2.080 40.041 38.000 -0.064 0.000 1.250 192 I HN 0.905 nan 8.210 nan 0.000 0.478 193 G N 1.655 110.603 108.800 0.246 0.000 2.512 193 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.210 193 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.210 193 G C -0.235 174.710 174.900 0.074 0.000 1.295 193 G CA -0.271 44.942 45.100 0.188 0.000 0.934 193 G HN 1.257 nan 8.290 nan 0.000 0.554 194 T N -2.745 111.816 114.554 0.011 0.000 2.918 194 T HA 0.534 4.884 4.350 -0.000 0.000 0.283 194 T C 0.246 174.992 174.700 0.076 0.000 1.001 194 T CA 0.299 62.417 62.100 0.030 0.000 1.041 194 T CB 1.718 70.573 68.868 -0.022 0.000 1.028 194 T HN 1.277 nan 8.240 nan 0.000 0.511 195 H N 0.547 119.616 119.070 -0.001 0.000 3.118 195 H HA 0.569 5.125 4.556 -0.000 0.000 0.266 195 H C 0.460 175.785 175.328 -0.005 0.000 1.465 195 H CA 0.868 56.922 56.048 0.010 0.000 1.460 195 H CB -0.815 28.960 29.762 0.022 0.000 1.661 195 H HN 1.103 nan 8.280 nan 0.000 0.516 196 G N 2.622 111.296 108.800 -0.211 0.000 2.348 196 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.296 196 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.296 196 G C -0.131 174.693 174.900 -0.127 0.000 1.258 196 G CA -0.393 44.575 45.100 -0.219 0.000 0.868 196 G HN 0.305 nan 8.290 nan 0.000 0.488 197 D N -0.593 119.745 120.400 -0.105 0.000 2.309 197 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 197 D C 1.866 178.138 176.300 -0.048 0.000 0.968 197 D CA 1.050 55.012 54.000 -0.063 0.000 0.882 197 D CB -0.084 40.682 40.800 -0.056 0.000 0.918 197 D HN 0.272 nan 8.370 nan 0.000 0.503 198 C N 1.020 120.287 119.300 -0.054 0.000 2.754 198 C HA 0.243 4.703 4.460 -0.000 0.000 0.276 198 C C 1.214 176.190 174.990 -0.023 0.000 1.264 198 C CA -0.745 58.249 59.018 -0.041 0.000 1.700 198 C CB -1.808 25.897 27.740 -0.057 0.000 1.885 198 C HN 0.328 nan 8.230 nan 0.000 0.607 199 M N 0.043 119.632 119.600 -0.019 0.000 2.252 199 M HA 0.299 4.779 4.480 -0.000 0.000 0.321 199 M C -0.704 175.604 176.300 0.015 0.000 1.070 199 M CA 1.128 56.435 55.300 0.012 0.000 1.143 199 M CB 0.282 32.892 32.600 0.016 0.000 1.498 199 M HN -0.091 nan 8.290 nan 0.000 0.445 200 V N 2.960 122.901 119.914 0.046 0.000 2.284 200 V HA 0.391 4.510 4.120 -0.000 0.000 0.274 200 V C -2.398 173.702 176.094 0.011 0.000 1.023 200 V CA -1.543 60.786 62.300 0.047 0.000 0.808 200 V CB 0.673 32.572 31.823 0.126 0.000 1.035 200 V HN 0.735 nan 8.190 nan 0.000 0.445 201 P HA 0.278 nan 4.420 nan 0.000 0.281 201 P C -0.174 177.172 177.300 0.077 0.000 1.286 201 P CA -0.090 62.858 63.100 -0.254 0.000 0.772 201 P CB 0.557 31.779 31.700 -0.797 0.000 0.862 202 L N 4.301 125.715 121.223 0.318 0.000 2.395 202 L HA 0.045 4.385 4.340 -0.000 0.000 0.268 202 L C 1.636 178.783 176.870 0.462 0.000 1.223 202 L CA -0.274 54.785 54.840 0.366 0.000 1.093 202 L CB -0.152 42.109 42.059 0.336 0.000 1.349 202 L HN 0.250 nan 8.230 nan 0.000 0.427 203 V N 1.580 121.736 119.914 0.405 0.000 2.392 203 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 203 V C 2.619 178.837 176.094 0.206 0.000 1.059 203 V CA 1.904 64.421 62.300 0.362 0.000 1.051 203 V CB -0.577 31.406 31.823 0.267 0.000 0.658 203 V HN 0.804 nan 8.190 nan 0.000 0.455 204 R N -1.125 119.474 120.500 0.166 0.000 2.120 204 R HA -0.182 4.158 4.340 -0.000 0.000 0.234 204 R C 2.016 178.293 176.300 -0.039 0.000 1.123 204 R CA 1.747 57.867 56.100 0.032 0.000 0.975 204 R CB -0.198 30.079 30.300 -0.038 0.000 0.866 204 R HN 0.569 nan 8.270 nan 0.000 0.446 205 Y N 0.121 120.465 120.300 0.073 0.000 2.490 205 Y HA 0.181 4.731 4.550 -0.000 0.000 0.281 205 Y C 0.410 176.314 175.900 0.007 0.000 1.174 205 Y CA -0.215 57.913 58.100 0.046 0.000 1.295 205 Y CB 0.247 38.742 38.460 0.058 0.000 1.062 205 Y HN -0.050 nan 8.280 nan 0.000 0.522 206 I N 1.593 122.221 120.570 0.098 0.000 2.752 206 I HA -0.035 4.135 4.170 -0.000 0.000 0.289 206 I C 0.614 176.723 176.117 -0.014 0.000 1.197 206 I CA 0.637 61.913 61.300 -0.040 0.000 1.432 206 I CB 0.291 38.210 38.000 -0.135 0.000 1.359 206 I HN 0.110 nan 8.210 nan 0.000 0.571 207 T N 2.174 116.706 114.554 -0.037 0.000 2.906 207 T HA 0.570 4.919 4.350 -0.000 0.000 0.295 207 T C 0.189 174.849 174.700 -0.068 0.000 1.075 207 T CA -0.788 61.308 62.100 -0.008 0.000 1.005 207 T CB 2.203 71.092 68.868 0.034 0.000 1.136 207 T HN 0.192 nan 8.240 nan 0.000 0.498 208 V N 0.472 120.361 119.914 -0.043 0.000 3.359 208 V HA 0.238 4.358 4.120 -0.000 0.000 0.245 208 V C -0.803 175.300 176.094 0.016 0.000 1.247 208 V CA -0.059 62.185 62.300 -0.093 0.000 1.145 208 V CB -0.716 30.945 31.823 -0.270 0.000 0.906 208 V HN 0.843 nan 8.190 nan 0.000 0.464 209 P HA 0.050 nan 4.420 nan 0.000 0.335 209 P C 0.375 177.812 177.300 0.228 0.000 1.379 209 P CA 0.195 63.368 63.100 0.122 0.000 0.794 209 P CB 0.196 31.929 31.700 0.055 0.000 1.849 210 Q N -2.196 117.686 119.800 0.136 0.000 1.955 210 Q HA -0.310 4.030 4.340 -0.000 0.000 0.150 210 Q C 1.681 177.716 176.000 0.059 0.000 0.972 210 Q CA 2.744 58.596 55.803 0.083 0.000 1.502 210 Q CB -1.883 26.876 28.738 0.036 0.000 1.628 210 Q HN 0.490 nan 8.270 nan 0.000 0.813 211 K N 0.024 120.445 120.400 0.034 0.000 2.097 211 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 211 K C 1.302 177.775 176.600 -0.212 0.000 1.050 211 K CA 1.671 57.882 56.287 -0.127 0.000 0.938 211 K CB -0.359 31.987 32.500 -0.258 0.000 0.718 211 K HN 0.321 nan 8.250 nan 0.000 0.442 212 F N 0.257 120.208 119.950 0.001 0.000 2.325 212 F HA 0.075 4.602 4.527 -0.000 0.000 0.299 212 F C 1.835 177.639 175.800 0.008 0.000 1.090 212 F CA 0.692 58.695 58.000 0.004 0.000 1.392 212 F CB -0.171 38.832 39.000 0.004 0.000 1.053 212 F HN -0.043 nan 8.300 nan 0.000 0.521 213 I N -0.072 120.594 120.570 0.160 0.000 2.162 213 I HA -0.262 3.908 4.170 -0.000 0.000 0.238 213 I C 2.552 178.697 176.117 0.047 0.000 1.076 213 I CA 1.213 62.571 61.300 0.097 0.000 1.353 213 I CB -0.429 37.618 38.000 0.079 0.000 1.063 213 I HN -0.020 nan 8.210 nan 0.000 0.408 214 K N 0.777 121.188 120.400 0.019 0.000 2.113 214 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 214 K C 1.003 177.592 176.600 -0.018 0.000 1.047 214 K CA 1.932 58.216 56.287 -0.006 0.000 0.928 214 K CB -0.059 32.426 32.500 -0.025 0.000 0.716 214 K HN 0.238 nan 8.250 nan 0.000 0.446 215 D N 0.109 120.487 120.400 -0.038 0.000 2.324 215 D HA 0.110 4.750 4.640 -0.000 0.000 0.235 215 D C 0.607 176.907 176.300 -0.001 0.000 1.095 215 D CA 0.886 54.860 54.000 -0.043 0.000 0.871 215 D CB 0.125 40.862 40.800 -0.106 0.000 0.906 215 D HN 0.485 nan 8.370 nan 0.000 0.522 219 V N -0.809 119.173 119.914 0.112 0.000 3.130 219 V HA 0.997 5.117 4.120 -0.000 0.000 0.310 219 V C -0.321 175.818 176.094 0.076 0.000 1.158 219 V CA 0.091 62.442 62.300 0.085 0.000 1.029 219 V CB 1.622 33.495 31.823 0.084 0.000 1.057 219 V HN 0.448 nan 8.190 nan 0.000 0.436 220 T N -2.030 112.561 114.554 0.062 0.000 2.949 220 T HA 0.570 4.920 4.350 -0.000 0.000 0.287 220 T C 0.626 175.361 174.700 0.057 0.000 1.034 220 T CA 0.199 62.331 62.100 0.053 0.000 1.018 220 T CB 2.126 71.019 68.868 0.041 0.000 1.135 220 T HN 0.858 nan 8.240 nan 0.000 0.532 221 E N 0.539 120.770 120.200 0.051 0.000 2.077 221 E HA -0.107 4.243 4.350 -0.000 0.000 0.193 221 E C 1.945 178.577 176.600 0.054 0.000 0.989 221 E CA 1.417 57.849 56.400 0.054 0.000 0.800 221 E CB -0.236 29.491 29.700 0.045 0.000 0.746 221 E HN 0.663 nan 8.360 nan 0.000 0.452 222 K N 0.970 121.395 120.400 0.043 0.000 2.057 222 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 222 K C 1.114 177.740 176.600 0.043 0.000 1.049 222 K CA 1.085 57.394 56.287 0.037 0.000 0.931 222 K CB -0.390 32.125 32.500 0.026 0.000 0.714 222 K HN 0.258 nan 8.250 nan 0.000 0.440 226 E N 1.748 122.005 120.200 0.096 0.000 2.077 226 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 226 E C 1.401 178.038 176.600 0.062 0.000 0.989 226 E CA 1.661 58.106 56.400 0.075 0.000 0.800 226 E CB 0.283 30.014 29.700 0.052 0.000 0.746 226 E HN 0.380 nan 8.360 nan 0.000 0.452 227 E N 0.458 120.689 120.200 0.052 0.000 2.150 227 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 227 E C 2.363 178.995 176.600 0.054 0.000 0.985 227 E CA 0.521 56.937 56.400 0.026 0.000 0.814 227 E CB -0.175 29.524 29.700 -0.001 0.000 0.752 227 E HN 0.421 nan 8.360 nan 0.000 0.466 228 I N 0.942 121.578 120.570 0.112 0.000 2.252 228 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 228 I C 2.460 178.694 176.117 0.194 0.000 1.102 228 I CA 0.931 62.350 61.300 0.198 0.000 1.385 228 I CB -0.243 37.938 38.000 0.302 0.000 1.064 228 I HN -0.003 nan 8.210 nan 0.000 0.414 229 A N 0.400 123.291 122.820 0.118 0.000 1.902 229 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 229 A C 2.189 179.745 177.584 -0.046 0.000 1.181 229 A CA 2.035 54.022 52.037 -0.083 0.000 0.623 229 A CB -0.523 18.446 19.000 -0.052 0.000 0.818 229 A HN 0.413 nan 8.150 nan 0.000 0.443 230 E N -0.410 119.800 120.200 0.017 0.000 2.106 230 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 230 E C 1.786 178.431 176.600 0.076 0.000 0.984 230 E CA 1.838 58.252 56.400 0.024 0.000 0.806 230 E CB -0.610 29.099 29.700 0.015 0.000 0.750 230 E HN 0.816 nan 8.360 nan 0.000 0.458 231 H N -1.256 117.780 119.070 -0.056 0.000 2.387 231 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 231 H C 1.510 176.868 175.328 0.051 0.000 1.090 231 H CA 1.532 57.521 56.048 -0.098 0.000 1.332 231 H CB 0.265 29.812 29.762 -0.358 0.000 1.386 231 H HN 0.207 nan 8.280 nan 0.000 0.516 232 T N 0.695 115.351 114.554 0.169 0.000 2.746 232 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 232 T C 1.844 176.581 174.700 0.061 0.000 1.039 232 T CA 1.516 63.697 62.100 0.135 0.000 1.142 232 T CB -0.067 68.762 68.868 -0.065 0.000 0.866 232 T HN 0.397 nan 8.240 nan 0.000 0.444 233 K N 0.913 121.325 120.400 0.020 0.000 2.097 233 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 233 K C 2.114 178.747 176.600 0.055 0.000 1.049 233 K CA 1.381 57.677 56.287 0.014 0.000 0.933 233 K CB -0.218 32.279 32.500 -0.006 0.000 0.717 233 K HN 0.404 nan 8.250 nan 0.000 0.442 234 V N -2.514 117.459 119.914 0.098 0.000 3.542 234 V HA 0.148 4.268 4.120 -0.000 0.000 0.296 234 V C 1.463 177.653 176.094 0.159 0.000 1.364 234 V CA 0.219 62.593 62.300 0.123 0.000 1.118 234 V CB 0.637 32.525 31.823 0.109 0.000 0.972 234 V HN 0.015 nan 8.190 nan 0.000 0.430 235 S N 2.133 117.928 115.700 0.160 0.000 2.370 235 S HA -0.073 4.397 4.470 -0.000 0.000 0.226 235 S C 2.045 176.715 174.600 0.116 0.000 1.033 235 S CA 2.001 60.290 58.200 0.149 0.000 1.011 235 S CB -0.658 62.616 63.200 0.124 0.000 0.852 235 S HN 0.833 nan 8.310 nan 0.000 0.457 236 G N 1.148 110.030 108.800 0.135 0.000 2.446 236 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.217 236 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.217 236 G C 1.440 176.324 174.900 -0.027 0.000 1.168 236 G CA 0.966 46.140 45.100 0.122 0.000 0.771 236 G HN 0.570 nan 8.290 nan 0.000 0.551 237 G N 0.170 109.050 108.800 0.133 0.000 2.443 237 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.219 237 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.219 237 G C 1.502 176.379 174.900 -0.038 0.000 1.131 237 G CA 1.130 46.258 45.100 0.045 0.000 0.775 237 G HN 0.554 nan 8.290 nan 0.000 0.547 238 E N 0.125 120.343 120.200 0.029 0.000 2.051 238 E HA -0.106 4.243 4.350 -0.000 0.000 0.192 238 E C 2.402 178.992 176.600 -0.017 0.000 0.991 238 E CA 0.789 57.209 56.400 0.034 0.000 0.799 238 E CB -0.195 29.573 29.700 0.114 0.000 0.748 238 E HN 0.493 nan 8.360 nan 0.000 0.449 239 I N 0.414 120.962 120.570 -0.037 0.000 2.252 239 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 239 I C 2.423 178.452 176.117 -0.147 0.000 1.102 239 I CA 0.526 61.787 61.300 -0.065 0.000 1.385 239 I CB -0.110 37.859 38.000 -0.051 0.000 1.064 239 I HN 0.075 nan 8.210 nan 0.000 0.414 240 V N 0.768 120.506 119.914 -0.294 0.000 2.282 240 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 240 V C 1.406 177.357 176.094 -0.239 0.000 1.057 240 V CA 1.578 63.626 62.300 -0.419 0.000 1.032 240 V CB -0.701 30.581 31.823 -0.902 0.000 0.645 240 V HN 0.367 nan 8.190 nan 0.000 0.447 241 R N 0.445 120.847 120.500 -0.164 0.000 3.491 241 R HA 0.111 4.451 4.340 -0.000 0.000 0.186 241 R C 1.094 177.360 176.300 -0.057 0.000 1.737 241 R CA 0.429 56.480 56.100 -0.082 0.000 1.218 241 R CB -0.490 29.787 30.300 -0.038 0.000 1.301 241 R HN 0.551 nan 8.270 nan 0.000 0.703 242 G N 0.258 109.025 108.800 -0.055 0.000 2.775 242 G HA2 0.000 3.960 3.960 -0.000 0.000 0.198 242 G HA3 0.000 3.960 3.960 -0.000 0.000 0.198 242 G C 0.128 174.995 174.900 -0.054 0.000 1.121 242 G CA 0.002 45.074 45.100 -0.047 0.000 0.686 242 G HN 0.310 nan 8.290 nan 0.000 0.782 243 Q N -0.151 119.618 119.800 -0.051 0.000 2.356 243 Q HA 0.512 4.851 4.340 -0.000 0.000 0.270 243 Q C 0.235 176.198 176.000 -0.063 0.000 1.058 243 Q CA -0.111 55.660 55.803 -0.054 0.000 0.802 243 Q CB 2.775 31.489 28.738 -0.040 0.000 1.303 243 Q HN 0.640 nan 8.270 nan 0.000 0.444 244 G N 1.575 110.329 108.800 -0.077 0.000 2.750 244 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.228 244 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.228 244 G C -0.370 174.463 174.900 -0.112 0.000 1.367 244 G CA -0.178 44.878 45.100 -0.074 0.000 0.871 244 G HN 0.852 nan 8.290 nan 0.000 0.560 245 S N -1.080 114.583 115.700 -0.061 0.000 2.851 245 S HA 0.926 5.396 4.470 -0.000 0.000 0.313 245 S C 0.416 175.046 174.600 0.050 0.000 1.163 245 S CA 0.354 58.495 58.200 -0.098 0.000 0.850 245 S CB 1.246 64.365 63.200 -0.135 0.000 1.245 245 S HN 2.541 nan 8.310 nan 0.000 0.558 246 A N 0.345 123.173 122.820 0.012 0.000 2.520 246 A HA 0.491 4.811 4.320 -0.000 0.000 0.235 246 A C 0.131 177.773 177.584 0.097 0.000 1.065 246 A CA 0.327 52.369 52.037 0.009 0.000 0.764 246 A CB -0.739 18.262 19.000 0.003 0.000 1.002 246 A HN 1.527 nan 8.150 nan 0.000 0.502 247 Y N -1.709 118.529 120.300 -0.102 0.000 2.450 247 Y HA 0.212 4.762 4.550 -0.000 0.000 0.279 247 Y C 1.430 177.263 175.900 -0.112 0.000 1.106 247 Y CA -0.132 57.881 58.100 -0.146 0.000 1.143 247 Y CB -0.377 37.931 38.460 -0.253 0.000 1.328 247 Y HN 0.499 nan 8.280 nan 0.000 0.553 248 Y N 1.644 121.799 120.300 -0.241 0.000 2.133 248 Y HA -0.066 4.484 4.550 -0.000 0.000 0.287 248 Y C 2.794 178.678 175.900 -0.026 0.000 1.134 248 Y CA 1.720 59.758 58.100 -0.102 0.000 1.133 248 Y CB -0.309 38.033 38.460 -0.197 0.000 0.987 248 Y HN 0.289 nan 8.280 nan 0.000 0.502 249 A N -0.197 122.692 122.820 0.115 0.000 1.929 249 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 249 A C -0.418 177.202 177.584 0.060 0.000 1.176 249 A CA 1.001 53.079 52.037 0.068 0.000 0.628 249 A CB -1.627 17.390 19.000 0.029 0.000 0.816 249 A HN 0.255 nan 8.150 nan 0.000 0.444 250 P HA -0.137 nan 4.420 nan 0.000 0.215 250 P C 1.812 179.149 177.300 0.061 0.000 1.153 250 P CA 1.982 65.112 63.100 0.050 0.000 0.853 250 P CB -0.044 31.693 31.700 0.063 0.000 0.788 251 A N -0.027 122.848 122.820 0.091 0.000 1.877 251 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 251 A C 2.315 179.954 177.584 0.092 0.000 1.186 251 A CA 2.109 54.206 52.037 0.100 0.000 0.620 251 A CB -1.651 17.433 19.000 0.141 0.000 0.822 251 A HN 0.178 nan 8.150 nan 0.000 0.443 252 A N -0.524 122.354 122.820 0.097 0.000 1.933 252 A HA -0.073 4.247 4.320 -0.000 0.000 0.218 252 A C 2.430 180.048 177.584 0.056 0.000 1.175 252 A CA 2.121 54.202 52.037 0.074 0.000 0.628 252 A CB -0.785 18.254 19.000 0.064 0.000 0.814 252 A HN 0.462 nan 8.150 nan 0.000 0.444 253 S N -0.131 115.598 115.700 0.048 0.000 2.355 253 S HA 0.003 4.473 4.470 -0.000 0.000 0.222 253 S C 2.342 176.972 174.600 0.049 0.000 1.031 253 S CA 1.120 59.343 58.200 0.039 0.000 0.993 253 S CB -0.487 62.726 63.200 0.023 0.000 0.859 253 S HN 0.800 nan 8.310 nan 0.000 0.453 254 A N 1.100 123.949 122.820 0.049 0.000 1.902 254 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 254 A C 2.313 179.945 177.584 0.080 0.000 1.181 254 A CA 1.440 53.511 52.037 0.056 0.000 0.623 254 A CB -0.845 18.182 19.000 0.044 0.000 0.818 254 A HN 0.343 nan 8.150 nan 0.000 0.443 255 V N -0.280 119.680 119.914 0.077 0.000 2.515 255 V HA -0.181 3.939 4.120 -0.000 0.000 0.250 255 V C 2.992 179.135 176.094 0.080 0.000 1.058 255 V CA 1.646 63.995 62.300 0.082 0.000 1.064 255 V CB -1.026 30.840 31.823 0.072 0.000 0.675 255 V HN 0.610 nan 8.190 nan 0.000 0.461 256 A N -0.383 122.478 122.820 0.068 0.000 1.933 256 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 256 A C 2.213 179.846 177.584 0.082 0.000 1.175 256 A CA 2.127 54.200 52.037 0.060 0.000 0.628 256 A CB -0.429 18.598 19.000 0.045 0.000 0.814 256 A HN 0.503 nan 8.150 nan 0.000 0.444 257 M N -0.600 119.062 119.600 0.104 0.000 2.132 257 M HA -0.066 4.414 4.480 -0.000 0.000 0.263 257 M C 2.493 178.918 176.300 0.208 0.000 1.065 257 M CA 1.334 56.725 55.300 0.150 0.000 1.122 257 M CB -0.338 32.361 32.600 0.165 0.000 1.365 257 M HN 0.437 nan 8.290 nan 0.000 0.411 258 A N -0.171 122.773 122.820 0.207 0.000 1.933 258 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 258 A C 2.198 179.906 177.584 0.207 0.000 1.175 258 A CA 2.099 54.296 52.037 0.266 0.000 0.628 258 A CB -1.104 18.026 19.000 0.218 0.000 0.814 258 A HN 0.449 nan 8.150 nan 0.000 0.444 259 T N -0.730 113.898 114.554 0.123 0.000 2.821 259 T HA -0.103 4.247 4.350 -0.000 0.000 0.267 259 T C 2.223 176.944 174.700 0.035 0.000 1.046 259 T CA 1.556 63.694 62.100 0.063 0.000 1.139 259 T CB -0.254 68.639 68.868 0.042 0.000 0.871 259 T HN 0.484 nan 8.240 nan 0.000 0.454 260 S N 0.354 116.088 115.700 0.057 0.000 2.382 260 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 260 S C 1.662 176.263 174.600 0.001 0.000 1.027 260 S CA 0.829 59.046 58.200 0.028 0.000 0.991 260 S CB -0.428 62.802 63.200 0.050 0.000 0.823 260 S HN 0.500 nan 8.310 nan 0.000 0.469 261 F N 1.979 121.837 119.950 -0.153 0.000 2.098 261 F HA 0.131 4.658 4.527 -0.000 0.000 0.294 261 F C 1.728 177.418 175.800 -0.182 0.000 1.107 261 F CA 1.305 59.123 58.000 -0.304 0.000 1.234 261 F CB -0.647 37.986 39.000 -0.611 0.000 1.002 261 F HN 0.143 nan 8.300 nan 0.000 0.472 262 L N 0.261 121.283 121.223 -0.334 0.000 2.131 262 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 262 L C 1.199 177.891 176.870 -0.297 0.000 1.092 262 L CA 1.333 55.935 54.840 -0.396 0.000 0.759 262 L CB -0.693 41.303 42.059 -0.106 0.000 0.903 262 L HN 0.169 nan 8.230 nan 0.000 0.435 263 N N -0.751 117.836 118.700 -0.189 0.000 2.230 263 N HA -0.008 4.732 4.740 -0.000 0.000 0.202 263 N C -0.220 175.210 175.510 -0.134 0.000 1.119 263 N CA 0.109 53.078 53.050 -0.135 0.000 0.851 263 N CB -0.006 38.435 38.487 -0.075 0.000 0.990 263 N HN 0.075 nan 8.380 nan 0.000 0.497 264 D N 0.943 121.234 120.400 -0.182 0.000 2.697 264 D HA -0.205 4.435 4.640 -0.000 0.000 0.235 264 D C 0.445 176.700 176.300 -0.075 0.000 1.167 264 D CA 0.629 54.547 54.000 -0.137 0.000 0.656 264 D CB -0.795 39.923 40.800 -0.135 0.000 1.025 264 D HN 0.450 nan 8.370 nan 0.000 0.419 265 E N 0.680 120.846 120.200 -0.056 0.000 2.158 265 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 265 E C 0.817 177.408 176.600 -0.016 0.000 0.982 265 E CA 0.663 57.045 56.400 -0.030 0.000 0.823 265 E CB 0.020 29.710 29.700 -0.017 0.000 0.766 265 E HN 0.460 nan 8.360 nan 0.000 0.468 266 K N 0.689 121.083 120.400 -0.010 0.000 3.167 266 K HA -0.178 4.142 4.320 -0.000 0.000 0.272 266 K C -0.455 176.152 176.600 0.012 0.000 1.137 266 K CA 0.234 56.523 56.287 0.003 0.000 0.800 266 K CB -1.324 31.175 32.500 -0.001 0.000 1.253 266 K HN 0.134 nan 8.250 nan 0.000 0.497 267 R N 0.322 120.831 120.500 0.016 0.000 2.641 267 R HA 0.232 4.572 4.340 -0.000 0.000 0.269 267 R C 0.354 176.672 176.300 0.030 0.000 1.074 267 R CA -0.305 55.808 56.100 0.021 0.000 1.133 267 R CB 0.755 31.070 30.300 0.024 0.000 1.029 267 R HN -0.081 nan 8.270 nan 0.000 0.488 268 V N 5.021 124.951 119.914 0.026 0.000 2.318 268 V HA 0.309 4.429 4.120 -0.000 0.000 0.271 268 V C 0.089 176.202 176.094 0.033 0.000 1.030 268 V CA -0.127 62.191 62.300 0.030 0.000 0.844 268 V CB 0.464 32.300 31.823 0.021 0.000 1.015 268 V HN 0.535 nan 8.190 nan 0.000 0.460 269 I N 7.670 128.268 120.570 0.045 0.000 2.478 269 I HA 0.395 4.565 4.170 -0.000 0.000 0.287 269 I C -2.414 173.735 176.117 0.054 0.000 1.042 269 I CA -2.063 59.267 61.300 0.049 0.000 1.067 269 I CB 3.091 41.127 38.000 0.061 0.000 1.233 269 I HN 0.391 nan 8.210 nan 0.000 0.431 270 P HA 0.177 nan 4.420 nan 0.000 0.271 270 P C -0.825 176.508 177.300 0.055 0.000 1.216 270 P CA -0.049 63.079 63.100 0.047 0.000 0.771 270 P CB 0.925 32.648 31.700 0.039 0.000 0.864 271 C N -0.462 118.877 119.300 0.065 0.000 3.320 271 C HA 0.554 5.014 4.460 -0.000 0.000 0.335 271 C C 0.126 175.169 174.990 0.089 0.000 1.430 271 C CA -0.955 58.103 59.018 0.067 0.000 1.271 271 C CB 1.062 28.849 27.740 0.079 0.000 1.609 271 C HN 0.506 nan 8.230 nan 0.000 0.457 272 S N 0.824 116.579 115.700 0.091 0.000 2.430 272 S HA 0.567 5.037 4.470 -0.000 0.000 0.282 272 S C -0.086 174.676 174.600 0.270 0.000 1.186 272 S CA -0.088 58.202 58.200 0.150 0.000 1.060 272 S CB -0.805 62.462 63.200 0.111 0.000 0.966 272 S HN 1.817 nan 8.310 nan 0.000 0.501 273 V N 4.047 124.128 119.914 0.278 0.000 3.001 273 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 273 V C -0.646 175.473 176.094 0.042 0.000 1.099 273 V CA -1.368 61.111 62.300 0.297 0.000 0.989 273 V CB 1.036 32.960 31.823 0.168 0.000 1.040 273 V HN 0.716 nan 8.190 nan 0.000 0.434 274 Y N 1.671 121.734 120.300 -0.395 0.000 2.526 274 Y HA 0.441 4.990 4.550 -0.000 0.000 0.330 274 Y C 0.208 175.900 175.900 -0.346 0.000 1.156 274 Y CA -0.182 57.382 58.100 -0.894 0.000 1.419 274 Y CB 0.437 38.441 38.460 -0.761 0.000 1.250 274 Y HN 0.901 nan 8.280 nan 0.000 0.540 275 C N 6.912 125.627 119.300 -0.975 0.000 2.319 275 C HA 0.292 4.752 4.460 -0.000 0.000 0.335 275 C C 0.478 175.012 174.990 -0.759 0.000 1.274 275 C CA -0.808 57.854 59.018 -0.593 0.000 1.806 275 C CB -0.184 27.351 27.740 -0.343 0.000 2.329 275 C HN 0.961 nan 8.230 nan 0.000 0.524 276 N N 1.113 119.602 118.700 -0.352 0.000 2.679 276 N HA 0.365 5.104 4.740 -0.000 0.000 0.302 276 N C 0.737 176.198 175.510 -0.081 0.000 1.941 276 N CA 0.660 53.593 53.050 -0.195 0.000 0.875 276 N CB 0.178 38.654 38.487 -0.018 0.000 1.278 276 N HN 1.077 nan 8.380 nan 0.000 0.490 277 G N 0.849 109.603 108.800 -0.077 0.000 2.352 277 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.204 277 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.204 277 G C -0.183 174.716 174.900 -0.002 0.000 1.004 277 G CA -0.552 44.531 45.100 -0.028 0.000 0.648 277 G HN 0.450 nan 8.290 nan 0.000 0.491 278 E N 0.008 120.217 120.200 0.016 0.000 2.452 278 E HA 0.423 4.773 4.350 -0.000 0.000 0.261 278 E C 0.599 177.337 176.600 0.230 0.000 0.987 278 E CA 0.201 56.645 56.400 0.074 0.000 0.926 278 E CB -0.158 29.649 29.700 0.179 0.000 0.934 278 E HN 0.523 nan 8.360 nan 0.000 0.452 279 Y N 0.948 121.238 120.300 -0.017 0.000 4.469 279 Y HA -0.320 4.230 4.550 -0.000 0.000 0.220 279 Y C 1.312 177.247 175.900 0.059 0.000 1.078 279 Y CA 0.854 58.965 58.100 0.018 0.000 1.881 279 Y CB -1.809 36.678 38.460 0.045 0.000 1.608 279 Y HN 0.883 nan 8.280 nan 0.000 0.634 280 G N -0.315 108.563 108.800 0.130 0.000 2.147 280 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.244 280 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.244 280 G C -0.203 174.738 174.900 0.068 0.000 1.005 280 G CA 0.168 45.317 45.100 0.082 0.000 0.713 280 G HN 0.473 nan 8.290 nan 0.000 0.515 281 L N -0.553 120.708 121.223 0.063 0.000 2.334 281 L HA 0.777 5.117 4.340 -0.000 0.000 0.273 281 L C 0.144 176.963 176.870 -0.084 0.000 1.013 281 L CA -1.082 53.758 54.840 -0.001 0.000 0.816 281 L CB 1.795 43.861 42.059 0.011 0.000 1.278 281 L HN -0.117 nan 8.230 nan 0.000 0.431 282 K N 1.065 121.402 120.400 -0.104 0.000 2.435 282 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 282 K C -1.056 175.450 176.600 -0.158 0.000 0.954 282 K CA -0.957 55.240 56.287 -0.149 0.000 0.820 282 K CB 2.318 34.780 32.500 -0.063 0.000 1.292 282 K HN 0.660 nan 8.250 nan 0.000 0.436 286 F N 1.883 121.844 119.950 0.019 0.000 2.469 286 F HA 0.905 5.432 4.527 -0.000 0.000 0.332 286 F C -0.359 175.439 175.800 -0.003 0.000 1.103 286 F CA -0.601 57.416 58.000 0.029 0.000 0.979 286 F CB 2.016 41.049 39.000 0.055 0.000 1.137 286 F HN 0.637 nan 8.300 nan 0.000 0.463 287 I N 0.440 121.100 120.570 0.150 0.000 3.004 287 I HA 0.577 4.747 4.170 -0.000 0.000 0.305 287 I C -0.403 175.775 176.117 0.102 0.000 1.312 287 I CA -0.752 60.605 61.300 0.094 0.000 0.992 287 I CB 2.094 40.105 38.000 0.019 0.000 1.282 287 I HN 0.611 nan 8.210 nan 0.000 0.449 288 G N 6.037 114.896 108.800 0.097 0.000 2.334 288 G HA2 0.502 4.462 3.960 -0.000 0.000 0.261 288 G HA3 0.502 4.462 3.960 -0.000 0.000 0.261 288 G C -1.006 173.922 174.900 0.047 0.000 1.257 288 G CA 0.046 45.196 45.100 0.083 0.000 0.935 288 G HN 0.496 nan 8.290 nan 0.000 0.480 289 L N 3.133 124.369 121.223 0.022 0.000 2.540 289 L HA 0.387 4.727 4.340 -0.000 0.000 0.256 289 L C -2.524 174.359 176.870 0.021 0.000 1.001 289 L CA -2.330 52.490 54.840 -0.032 0.000 0.843 289 L CB 3.097 45.124 42.059 -0.053 0.000 1.436 289 L HN 0.269 nan 8.230 nan 0.000 0.410 290 P HA 0.340 nan 4.420 nan 0.000 0.271 290 P C -1.233 176.099 177.300 0.053 0.000 1.216 290 P CA -0.042 63.075 63.100 0.029 0.000 0.771 290 P CB 1.086 32.790 31.700 0.006 0.000 0.864 291 A N 2.429 125.284 122.820 0.059 0.000 2.609 291 A HA 0.626 4.946 4.320 -0.000 0.000 0.291 291 A C -1.359 176.265 177.584 0.067 0.000 1.096 291 A CA -0.582 51.498 52.037 0.072 0.000 0.684 291 A CB 1.138 20.196 19.000 0.097 0.000 1.282 291 A HN 0.264 nan 8.150 nan 0.000 0.412 292 V N 1.563 121.517 119.914 0.066 0.000 2.398 292 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 292 V C -0.446 175.690 176.094 0.069 0.000 1.026 292 V CA -0.125 62.208 62.300 0.056 0.000 0.868 292 V CB 1.148 32.996 31.823 0.042 0.000 0.982 292 V HN 0.624 nan 8.190 nan 0.000 0.443 293 I N 4.405 125.013 120.570 0.065 0.000 2.355 293 I HA 0.729 4.899 4.170 -0.000 0.000 0.288 293 I C 0.685 176.818 176.117 0.027 0.000 0.999 293 I CA 0.065 61.403 61.300 0.063 0.000 1.163 293 I CB 1.595 39.651 38.000 0.094 0.000 1.316 293 I HN 0.768 nan 8.210 nan 0.000 0.454 294 G N 2.944 111.753 108.800 0.015 0.000 2.975 294 G HA2 0.432 4.392 3.960 -0.000 0.000 0.291 294 G HA3 0.432 4.392 3.960 -0.000 0.000 0.291 294 G C 0.662 175.549 174.900 -0.022 0.000 1.334 294 G CA -0.182 44.910 45.100 -0.013 0.000 0.843 294 G HN 0.594 nan 8.290 nan 0.000 0.548 295 G N -0.679 108.059 108.800 -0.103 0.000 2.625 295 G HA2 0.283 4.243 3.960 -0.000 0.000 0.214 295 G HA3 0.283 4.243 3.960 -0.000 0.000 0.214 295 G C 1.081 175.973 174.900 -0.014 0.000 1.132 295 G CA 1.620 46.592 45.100 -0.213 0.000 0.782 295 G HN 1.176 nan 8.290 nan 0.000 0.538 296 A N -0.579 122.279 122.820 0.064 0.000 2.545 296 A HA 0.619 4.939 4.320 -0.000 0.000 0.277 296 A C 1.488 179.154 177.584 0.137 0.000 1.301 296 A CA 0.913 53.016 52.037 0.110 0.000 0.935 296 A CB -0.365 18.673 19.000 0.063 0.000 1.093 296 A HN 1.548 nan 8.150 nan 0.000 0.519 297 G N 0.301 109.181 108.800 0.132 0.000 2.498 297 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.251 297 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.251 297 G C -0.167 174.784 174.900 0.084 0.000 1.170 297 G CA -0.081 44.999 45.100 -0.032 0.000 0.944 297 G HN 0.455 nan 8.290 nan 0.000 0.567 298 I N 3.194 123.894 120.570 0.215 0.000 2.406 298 I HA 0.274 4.444 4.170 -0.000 0.000 0.293 298 I C 1.112 177.304 176.117 0.125 0.000 1.101 298 I CA 0.218 61.628 61.300 0.183 0.000 1.334 298 I CB -0.258 37.869 38.000 0.211 0.000 1.421 298 I HN 0.517 nan 8.210 nan 0.000 0.513 302 V N 5.469 125.419 119.914 0.060 0.000 2.448 302 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 302 V C 0.210 176.342 176.094 0.064 0.000 1.025 302 V CA -0.672 61.673 62.300 0.075 0.000 0.859 302 V CB 1.698 33.570 31.823 0.083 0.000 0.988 302 V HN 0.562 nan 8.190 nan 0.000 0.431 303 I N 4.073 124.686 120.570 0.071 0.000 2.371 303 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 303 I C 0.455 176.606 176.117 0.057 0.000 1.028 303 I CA 0.024 61.347 61.300 0.039 0.000 1.345 303 I CB 1.013 39.026 38.000 0.022 0.000 1.407 303 I HN 0.662 nan 8.210 nan 0.000 0.501 304 E N 7.635 127.772 120.200 -0.104 0.000 2.109 304 E HA 0.417 4.767 4.350 -0.000 0.000 0.278 304 E C -1.170 175.240 176.600 -0.315 0.000 0.954 304 E CA -0.594 55.539 56.400 -0.445 0.000 0.779 304 E CB 0.930 30.296 29.700 -0.557 0.000 1.093 304 E HN 0.522 nan 8.360 nan 0.000 0.401 305 L N 3.376 124.461 121.223 -0.231 0.000 2.379 305 L HA 0.326 4.666 4.340 -0.000 0.000 0.269 305 L C 0.412 177.230 176.870 -0.086 0.000 1.084 305 L CA -0.652 54.115 54.840 -0.121 0.000 0.802 305 L CB 1.178 43.121 42.059 -0.194 0.000 1.175 305 L HN 0.525 nan 8.230 nan 0.000 0.448 306 E N 2.786 123.021 120.200 0.057 0.000 2.223 306 E HA 0.324 4.674 4.350 -0.000 0.000 0.282 306 E C -1.031 175.672 176.600 0.173 0.000 1.046 306 E CA -0.221 56.223 56.400 0.073 0.000 0.857 306 E CB 0.987 30.734 29.700 0.079 0.000 1.055 306 E HN 0.329 nan 8.360 nan 0.000 0.409 307 L N 3.755 125.045 121.223 0.112 0.000 2.309 307 L HA 0.276 4.616 4.340 -0.000 0.000 0.282 307 L C 0.484 177.419 176.870 0.108 0.000 1.036 307 L CA -1.051 53.877 54.840 0.146 0.000 0.806 307 L CB 0.884 43.012 42.059 0.115 0.000 1.220 307 L HN 0.548 nan 8.230 nan 0.000 0.429 308 N N 0.732 119.496 118.700 0.107 0.000 2.418 308 N HA 0.029 4.768 4.740 -0.000 0.000 0.283 308 N C 0.635 176.188 175.510 0.073 0.000 1.267 308 N CA -0.556 52.535 53.050 0.069 0.000 0.975 308 N CB 0.380 38.895 38.487 0.047 0.000 1.167 308 N HN 0.656 nan 8.380 nan 0.000 0.581 309 E N -0.554 119.680 120.200 0.056 0.000 2.048 309 E HA -0.347 4.003 4.350 -0.000 0.000 0.202 309 E C 1.212 177.852 176.600 0.067 0.000 1.021 309 E CA 1.747 58.181 56.400 0.056 0.000 0.825 309 E CB -0.138 29.587 29.700 0.042 0.000 0.756 309 E HN 0.680 nan 8.360 nan 0.000 0.454 310 E N 0.516 120.754 120.200 0.064 0.000 2.106 310 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 310 E C 1.753 178.407 176.600 0.090 0.000 0.984 310 E CA 1.657 58.098 56.400 0.068 0.000 0.806 310 E CB -0.027 29.709 29.700 0.059 0.000 0.750 310 E HN 0.395 nan 8.360 nan 0.000 0.458 311 E N 0.125 120.389 120.200 0.107 0.000 2.047 311 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 311 E C 2.062 178.761 176.600 0.165 0.000 0.987 311 E CA 1.199 57.680 56.400 0.135 0.000 0.799 311 E CB -0.058 29.733 29.700 0.151 0.000 0.752 311 E HN 0.166 nan 8.360 nan 0.000 0.449 312 K N 0.937 121.429 120.400 0.153 0.000 2.103 312 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 312 K C 2.172 178.881 176.600 0.182 0.000 1.048 312 K CA 1.145 57.548 56.287 0.193 0.000 0.930 312 K CB -0.089 32.498 32.500 0.146 0.000 0.716 312 K HN -0.032 nan 8.250 nan 0.000 0.444 313 K N 1.388 121.862 120.400 0.123 0.000 2.057 313 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 313 K C 2.065 178.715 176.600 0.083 0.000 1.049 313 K CA 1.526 57.865 56.287 0.087 0.000 0.931 313 K CB 0.107 32.645 32.500 0.063 0.000 0.714 313 K HN 0.150 nan 8.250 nan 0.000 0.440 314 Q N -0.583 119.277 119.800 0.101 0.000 2.079 314 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 314 Q C 1.934 177.997 176.000 0.105 0.000 0.974 314 Q CA 1.669 57.523 55.803 0.086 0.000 0.840 314 Q CB -0.164 28.630 28.738 0.093 0.000 0.898 314 Q HN 0.331 nan 8.270 nan 0.000 0.430 315 F N 1.392 121.347 119.950 0.009 0.000 2.134 315 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 315 F C 2.446 178.237 175.800 -0.015 0.000 1.097 315 F CA 1.431 59.423 58.000 -0.013 0.000 1.264 315 F CB 0.148 39.141 39.000 -0.012 0.000 1.001 315 F HN 0.027 nan 8.300 nan 0.000 0.479 316 Q N 1.136 120.942 119.800 0.009 0.000 2.170 316 Q HA -0.222 4.118 4.340 -0.000 0.000 0.203 316 Q C 2.096 178.018 176.000 -0.129 0.000 0.976 316 Q CA 1.782 57.536 55.803 -0.080 0.000 0.858 316 Q CB -0.306 28.449 28.738 0.029 0.000 0.907 316 Q HN 0.430 nan 8.270 nan 0.000 0.433 317 K N -0.673 119.674 120.400 -0.088 0.000 2.025 317 K HA -0.130 4.189 4.320 -0.000 0.000 0.207 317 K C 2.127 178.648 176.600 -0.131 0.000 1.049 317 K CA 1.471 57.710 56.287 -0.080 0.000 0.933 317 K CB -0.240 32.234 32.500 -0.043 0.000 0.714 317 K HN 0.382 nan 8.250 nan 0.000 0.438 318 S N -0.092 115.497 115.700 -0.185 0.000 2.382 318 S HA -0.110 4.360 4.470 -0.000 0.000 0.228 318 S C 2.031 176.463 174.600 -0.279 0.000 1.027 318 S CA 1.300 59.371 58.200 -0.215 0.000 0.991 318 S CB -0.526 62.534 63.200 -0.233 0.000 0.823 318 S HN 0.091 nan 8.310 nan 0.000 0.469 319 V N 2.922 122.586 119.914 -0.417 0.000 2.261 319 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 319 V C 2.543 178.525 176.094 -0.187 0.000 1.047 319 V CA 2.299 64.385 62.300 -0.355 0.000 1.015 319 V CB -0.932 30.650 31.823 -0.401 0.000 0.642 319 V HN 0.442 nan 8.190 nan 0.000 0.446 320 D N -0.203 120.108 120.400 -0.150 0.000 2.158 320 D HA -0.209 4.431 4.640 -0.000 0.000 0.197 320 D C 1.879 178.133 176.300 -0.078 0.000 0.995 320 D CA 1.848 55.793 54.000 -0.091 0.000 0.846 320 D CB -0.326 40.432 40.800 -0.069 0.000 0.941 320 D HN 0.594 nan 8.370 nan 0.000 0.456 321 D N 0.015 120.362 120.400 -0.088 0.000 2.084 321 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 321 D C 2.010 178.271 176.300 -0.064 0.000 0.985 321 D CA 0.698 54.656 54.000 -0.071 0.000 0.826 321 D CB -0.163 40.592 40.800 -0.075 0.000 0.978 321 D HN -0.021 nan 8.370 nan 0.000 0.456 322 V N 0.131 120.000 119.914 -0.076 0.000 2.490 322 V HA -0.194 3.925 4.120 -0.000 0.000 0.250 322 V C 2.225 178.296 176.094 -0.038 0.000 1.061 322 V CA 1.567 63.835 62.300 -0.054 0.000 1.064 322 V CB -0.384 31.406 31.823 -0.056 0.000 0.670 322 V HN 0.334 nan 8.190 nan 0.000 0.461 323 M N -0.198 119.373 119.600 -0.049 0.000 2.175 323 M HA -0.038 4.442 4.480 -0.000 0.000 0.264 323 M C 1.946 178.231 176.300 -0.024 0.000 1.063 323 M CA 1.665 56.946 55.300 -0.032 0.000 1.119 323 M CB -0.495 32.081 32.600 -0.039 0.000 1.377 323 M HN 0.414 nan 8.290 nan 0.000 0.415 324 A N 0.744 123.545 122.820 -0.032 0.000 2.215 324 A HA -0.079 4.241 4.320 -0.000 0.000 0.208 324 A C 0.866 178.437 177.584 -0.023 0.000 1.296 324 A CA 0.409 52.430 52.037 -0.027 0.000 0.918 324 A CB -1.042 17.939 19.000 -0.031 0.000 0.806 324 A HN 0.599 nan 8.150 nan 0.000 0.490 325 N N 0.147 118.843 118.700 -0.006 0.000 2.388 325 N HA -0.323 4.417 4.740 -0.000 0.000 0.215 325 N C 1.276 176.788 175.510 0.004 0.000 0.727 325 N CA 2.554 55.609 53.050 0.007 0.000 1.608 325 N CB -0.557 37.945 38.487 0.024 0.000 0.907 325 N HN 0.751 nan 8.380 nan 0.000 0.830 326 K N -0.051 120.347 120.400 -0.002 0.000 2.057 326 K HA 0.076 4.396 4.320 -0.000 0.000 0.206 326 K C 2.149 178.744 176.600 -0.008 0.000 1.050 326 K CA 1.314 57.599 56.287 -0.004 0.000 0.935 326 K CB -0.180 32.316 32.500 -0.007 0.000 0.715 326 K HN 0.347 nan 8.250 nan 0.000 0.439 327 A N 1.141 123.953 122.820 -0.013 0.000 1.877 327 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 327 A C 2.377 179.950 177.584 -0.018 0.000 1.186 327 A CA 1.496 53.522 52.037 -0.018 0.000 0.620 327 A CB -0.777 18.210 19.000 -0.022 0.000 0.822 327 A HN 0.070 nan 8.150 nan 0.000 0.443 328 V N -0.079 119.826 119.914 -0.016 0.000 2.332 328 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 328 V C 3.059 179.145 176.094 -0.013 0.000 1.055 328 V CA 2.121 64.411 62.300 -0.016 0.000 1.038 328 V CB -1.266 30.550 31.823 -0.012 0.000 0.651 328 V HN 0.637 nan 8.190 nan 0.000 0.450 329 A N -0.149 122.667 122.820 -0.007 0.000 1.902 329 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 329 A C 2.420 179.999 177.584 -0.009 0.000 1.181 329 A CA 2.011 54.046 52.037 -0.005 0.000 0.623 329 A CB -0.789 18.213 19.000 0.003 0.000 0.818 329 A HN 0.588 nan 8.150 nan 0.000 0.443 330 A N -0.630 122.183 122.820 -0.011 0.000 1.972 330 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 330 A C 1.956 179.530 177.584 -0.017 0.000 1.169 330 A CA 1.465 53.494 52.037 -0.013 0.000 0.635 330 A CB -0.442 18.550 19.000 -0.014 0.000 0.810 330 A HN 0.464 nan 8.150 nan 0.000 0.446 331 L N -0.516 120.694 121.223 -0.021 0.000 2.592 331 L HA 0.077 4.417 4.340 -0.000 0.000 0.227 331 L C 1.265 178.120 176.870 -0.025 0.000 1.127 331 L CA -0.243 54.581 54.840 -0.026 0.000 0.884 331 L CB -0.061 41.978 42.059 -0.035 0.000 1.065 331 L HN 0.500 nan 8.230 nan 0.000 0.457 332 Q N 1.821 121.609 119.800 -0.021 0.000 2.315 332 Q HA 0.143 4.482 4.340 -0.000 0.000 0.289 332 Q C 0.120 176.109 176.000 -0.019 0.000 1.044 332 Q CA -0.143 55.648 55.803 -0.019 0.000 0.920 332 Q CB 1.059 29.787 28.738 -0.016 0.000 1.214 332 Q HN 0.291 nan 8.270 nan 0.000 0.392 333 A N 5.643 128.452 122.820 -0.018 0.000 2.498 333 A HA 0.190 4.510 4.320 -0.000 0.000 0.239 333 A C -1.629 175.946 177.584 -0.015 0.000 1.068 333 A CA -1.083 50.945 52.037 -0.016 0.000 0.766 333 A CB -0.065 18.926 19.000 -0.013 0.000 1.003 333 A HN 0.756 nan 8.150 nan 0.000 0.497 334 P HA 0.137 nan 4.420 nan 0.000 0.226 334 P C 0.631 177.922 177.300 -0.014 0.000 1.153 334 P CA 1.521 64.613 63.100 -0.013 0.000 0.777 334 P CB 0.114 31.807 31.700 -0.011 0.000 0.794 335 G N 0.000 108.792 108.800 -0.013 0.000 5.446 335 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 335 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 335 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 335 G HN 0.000 nan 8.290 nan 0.000 0.925