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 1egy_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATVPDLESDS FHVDWYSTYA ELRETAPVTP VRFLGQDAWL VTGYDEAKAA DATA SEQUENCE LSDLRLSSDP KKKYPGVEVE FPAYLGFPED VRNYFATNMG TSDPPTHTRL DATA SEQUENCE RKLVSQEFTV RRVEAMRPRV EQITAELLDE VGDSGVVDIV DRFAHPLPIK DATA SEQUENCE VICELLGVDE AARGAFGRWS SEILVMDPER AEQRGQAARE VVNFILDLVE DATA SEQUENCE RRRTEPGDDL LSALISVQDD DDGRLSADEL TSIALVLLLA GFEASVSLIG DATA SEQUENCE IGTYLLLTHP DQLALVRADP SALPNAVEEI LRYIAPPETT TRFAAEEVEI DATA SEQUENCE GGVAIPQYST VLVANGAANR DPSQFPDPHR FDVTRDTRGH LSFGQGIHFC DATA SEQUENCE MGRPLAKLEG EVALRALFGR FPALSLGIDA DDVVWRRSLL LRGIDHLPVR DATA SEQUENCE LDG 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.582 177.584 -0.003 0.000 1.274 2 A CA 0.000 52.039 52.037 0.003 0.000 0.836 2 A CB 0.000 19.005 19.000 0.009 0.000 0.831 3 T N 1.261 115.814 114.554 -0.000 0.000 2.806 3 T HA 0.528 5.114 4.350 0.393 0.000 0.290 3 T C -0.194 174.502 174.700 -0.007 0.000 0.966 3 T CA -0.346 61.753 62.100 -0.002 0.000 1.060 3 T CB 1.020 69.891 68.868 0.005 0.000 0.927 3 T HN 0.983 nan 8.240 nan 0.000 0.485 4 V N 5.882 125.785 119.914 -0.019 0.000 2.372 4 V HA 0.253 4.609 4.120 0.393 0.000 0.261 4 V C -1.635 174.454 176.094 -0.008 0.000 1.055 4 V CA -1.836 60.441 62.300 -0.038 0.000 0.930 4 V CB -0.188 31.594 31.823 -0.068 0.000 1.031 4 V HN 0.772 nan 8.190 nan 0.000 0.479 5 P HA 0.148 nan 4.420 nan 0.000 0.268 5 P C -0.558 176.762 177.300 0.033 0.000 1.205 5 P CA -0.104 63.054 63.100 0.096 0.000 0.771 5 P CB 1.038 32.872 31.700 0.223 0.000 0.858 6 D N 2.370 122.810 120.400 0.066 0.000 2.232 6 D HA 0.143 5.019 4.640 0.393 0.000 0.242 6 D C 1.189 177.390 176.300 -0.165 0.000 1.093 6 D CA -0.434 53.556 54.000 -0.016 0.000 0.845 6 D CB 1.284 42.107 40.800 0.038 0.000 1.124 6 D HN 0.304 nan 8.370 nan 0.000 0.467 7 L N 2.520 123.494 121.223 -0.416 0.000 2.610 7 L HA 0.011 4.587 4.340 0.393 0.000 0.232 7 L C 1.653 178.298 176.870 -0.375 0.000 1.149 7 L CA 0.525 54.821 54.840 -0.906 0.000 0.872 7 L CB -0.079 41.287 42.059 -1.155 0.000 0.992 7 L HN 0.378 nan 8.230 nan 0.000 0.447 8 E N -0.112 120.071 120.200 -0.029 0.000 2.364 8 E HA 0.002 4.588 4.350 0.393 0.000 0.196 8 E C 1.117 177.813 176.600 0.160 0.000 0.990 8 E CA 0.124 56.597 56.400 0.121 0.000 0.886 8 E CB 0.343 30.124 29.700 0.135 0.000 0.866 8 E HN 0.443 nan 8.360 nan 0.000 0.493 9 S N 1.427 117.226 115.700 0.165 0.000 2.560 9 S HA -0.067 4.639 4.470 0.393 0.000 0.276 9 S C 0.751 175.459 174.600 0.180 0.000 1.350 9 S CA -0.226 58.076 58.200 0.171 0.000 1.024 9 S CB 0.714 64.020 63.200 0.177 0.000 0.864 9 S HN 0.022 nan 8.310 nan 0.000 0.536 10 D N 1.467 121.932 120.400 0.108 0.000 2.264 10 D HA -0.064 4.812 4.640 0.393 0.000 0.208 10 D C 1.896 178.199 176.300 0.004 0.000 0.966 10 D CA 1.246 55.300 54.000 0.091 0.000 0.864 10 D CB -0.381 40.457 40.800 0.063 0.000 0.933 10 D HN 0.639 nan 8.370 nan 0.000 0.499 11 S N 0.622 116.264 115.700 -0.097 0.000 2.402 11 S HA -0.151 4.555 4.470 0.393 0.000 0.233 11 S C 1.354 175.635 174.600 -0.531 0.000 1.030 11 S CA 0.792 58.797 58.200 -0.324 0.000 1.003 11 S CB -0.316 62.599 63.200 -0.474 0.000 0.813 11 S HN 0.272 nan 8.310 nan 0.000 0.477 12 F N 0.367 120.116 119.950 -0.334 0.000 2.664 12 F HA 0.247 5.008 4.527 0.391 0.000 0.301 12 F C 1.421 176.628 175.800 -0.988 0.000 1.126 12 F CA 0.179 57.794 58.000 -0.641 0.000 1.373 12 F CB 0.095 38.665 39.000 -0.716 0.000 1.042 12 F HN 0.239 nan 8.300 nan 0.000 0.535 13 H N -1.593 117.398 119.070 -0.132 0.000 3.566 13 H HA 0.392 5.182 4.556 0.391 0.000 0.259 13 H C -0.803 174.562 175.328 0.062 0.000 1.184 13 H CA 0.180 56.061 56.048 -0.278 0.000 1.107 13 H CB 0.658 30.298 29.762 -0.204 0.000 1.726 13 H HN -0.158 nan 8.280 nan 0.000 0.743 14 V N 1.724 121.835 119.914 0.329 0.000 2.532 14 V HA 0.108 4.464 4.120 0.393 0.000 0.294 14 V C 0.161 176.344 176.094 0.148 0.000 1.036 14 V CA -0.841 61.639 62.300 0.299 0.000 0.876 14 V CB 2.125 34.031 31.823 0.137 0.000 1.012 14 V HN 0.317 nan 8.190 nan 0.000 0.432 15 D N 3.073 123.465 120.400 -0.013 0.000 2.811 15 D HA -0.272 4.604 4.640 0.393 0.000 0.231 15 D C 0.904 176.982 176.300 -0.369 0.000 1.157 15 D CA 1.722 55.539 54.000 -0.305 0.000 0.716 15 D CB -0.715 39.991 40.800 -0.156 0.000 1.077 15 D HN 0.871 nan 8.370 nan 0.000 0.428 16 W N -1.391 119.653 121.300 -0.426 0.000 2.341 16 W HA -0.206 4.686 4.660 0.386 0.000 0.283 16 W C 1.523 177.689 176.519 -0.589 0.000 1.215 16 W CA 0.933 57.894 57.345 -0.640 0.000 1.211 16 W CB -1.152 27.843 29.460 -0.775 0.000 1.131 16 W HN 0.144 nan 8.180 nan 0.000 0.552 17 Y N 1.213 121.157 120.300 -0.594 0.000 2.639 17 Y HA -0.123 4.663 4.550 0.393 0.000 0.297 17 Y C 2.757 178.590 175.900 -0.112 0.000 1.151 17 Y CA 1.241 59.205 58.100 -0.226 0.000 1.335 17 Y CB -0.888 37.384 38.460 -0.314 0.000 0.994 17 Y HN 0.219 nan 8.280 nan 0.000 0.548 18 S N -1.194 114.445 115.700 -0.102 0.000 2.456 18 S HA -0.096 4.610 4.470 0.393 0.000 0.224 18 S C 2.247 176.792 174.600 -0.093 0.000 1.035 18 S CA 1.149 59.296 58.200 -0.088 0.000 0.940 18 S CB -0.358 62.755 63.200 -0.144 0.000 0.799 18 S HN 0.606 nan 8.310 nan 0.000 0.508 19 T N -0.974 113.453 114.554 -0.212 0.000 2.896 19 T HA -0.010 4.576 4.350 0.393 0.000 0.263 19 T C 1.602 176.230 174.700 -0.120 0.000 1.050 19 T CA 0.725 62.663 62.100 -0.270 0.000 1.140 19 T CB -0.690 67.836 68.868 -0.569 0.000 0.877 19 T HN 0.339 nan 8.240 nan 0.000 0.457 20 Y N 2.514 122.781 120.300 -0.054 0.000 2.053 20 Y HA 0.074 4.858 4.550 0.390 0.000 0.277 20 Y C 3.217 179.156 175.900 0.064 0.000 1.159 20 Y CA 0.536 58.666 58.100 0.050 0.000 1.125 20 Y CB -1.442 37.097 38.460 0.132 0.000 0.969 20 Y HN 0.354 nan 8.280 nan 0.000 0.492 21 A N -0.053 122.922 122.820 0.259 0.000 1.986 21 A HA -0.256 4.300 4.320 0.393 0.000 0.220 21 A C 2.121 179.774 177.584 0.114 0.000 1.171 21 A CA 2.081 54.224 52.037 0.177 0.000 0.640 21 A CB -0.684 18.427 19.000 0.185 0.000 0.811 21 A HN 0.612 nan 8.150 nan 0.000 0.451 22 E N -0.380 119.866 120.200 0.076 0.000 2.072 22 E HA -0.073 4.513 4.350 0.393 0.000 0.190 22 E C 1.957 178.593 176.600 0.060 0.000 0.982 22 E CA 0.997 57.422 56.400 0.043 0.000 0.803 22 E CB -0.230 29.468 29.700 -0.004 0.000 0.755 22 E HN 0.655 nan 8.360 nan 0.000 0.453 23 L N 0.590 121.865 121.223 0.086 0.000 2.072 23 L HA -0.092 4.484 4.340 0.393 0.000 0.205 23 L C 2.745 179.681 176.870 0.110 0.000 1.079 23 L CA 0.861 55.765 54.840 0.107 0.000 0.752 23 L CB -0.436 41.720 42.059 0.162 0.000 0.906 23 L HN 0.065 nan 8.230 nan 0.000 0.436 24 R N 0.749 121.325 120.500 0.126 0.000 2.159 24 R HA -0.198 4.378 4.340 0.393 0.000 0.237 24 R C 1.826 178.177 176.300 0.084 0.000 1.131 24 R CA 1.533 57.697 56.100 0.107 0.000 0.982 24 R CB -0.001 30.367 30.300 0.115 0.000 0.868 24 R HN 0.450 nan 8.270 nan 0.000 0.453 25 E N -1.254 118.993 120.200 0.078 0.000 2.318 25 E HA -0.027 4.559 4.350 0.393 0.000 0.193 25 E C 1.359 177.991 176.600 0.053 0.000 0.998 25 E CA 0.982 57.418 56.400 0.060 0.000 0.859 25 E CB 0.423 30.155 29.700 0.054 0.000 0.812 25 E HN 0.330 nan 8.360 nan 0.000 0.492 26 T N 0.292 114.881 114.554 0.058 0.000 2.755 26 T HA 0.141 4.727 4.350 0.393 0.000 0.251 26 T C 0.424 175.159 174.700 0.058 0.000 1.044 26 T CA 0.974 63.105 62.100 0.052 0.000 1.154 26 T CB 0.252 69.152 68.868 0.053 0.000 0.866 26 T HN 0.110 nan 8.240 nan 0.000 0.416 27 A N 0.774 123.637 122.820 0.072 0.000 2.509 27 A HA 0.607 5.163 4.320 0.393 0.000 0.282 27 A C -2.494 175.145 177.584 0.093 0.000 1.054 27 A CA -1.099 50.987 52.037 0.081 0.000 0.820 27 A CB 1.197 20.253 19.000 0.093 0.000 1.333 27 A HN 0.009 nan 8.150 nan 0.000 0.409 28 P HA -0.068 nan 4.420 nan 0.000 0.220 28 P C 0.108 177.463 177.300 0.091 0.000 1.144 28 P CA 1.347 64.493 63.100 0.078 0.000 0.800 28 P CB 0.255 31.991 31.700 0.060 0.000 0.772 29 V N -0.334 119.648 119.914 0.115 0.000 2.409 29 V HA 0.312 4.668 4.120 0.393 0.000 0.290 29 V C -0.122 176.144 176.094 0.287 0.000 1.017 29 V CA -0.413 61.993 62.300 0.176 0.000 0.841 29 V CB 1.617 33.503 31.823 0.106 0.000 1.003 29 V HN -0.022 nan 8.190 nan 0.000 0.426 30 T N 4.004 118.735 114.554 0.294 0.000 2.906 30 T HA 0.692 5.278 4.350 0.393 0.000 0.295 30 T C -3.117 171.550 174.700 -0.055 0.000 1.061 30 T CA -2.393 59.822 62.100 0.190 0.000 1.000 30 T CB 2.468 71.389 68.868 0.088 0.000 1.103 30 T HN 0.298 nan 8.240 nan 0.000 0.486 31 P HA 0.493 nan 4.420 nan 0.000 0.278 31 P C -0.601 176.447 177.300 -0.420 0.000 1.238 31 P CA -0.510 62.037 63.100 -0.922 0.000 0.794 31 P CB 0.854 32.019 31.700 -0.891 0.000 0.955 32 V N 0.112 119.798 119.914 -0.380 0.000 3.182 32 V HA 0.678 5.034 4.120 0.393 0.000 0.308 32 V C -1.027 174.967 176.094 -0.166 0.000 1.240 32 V CA -1.183 60.991 62.300 -0.210 0.000 1.063 32 V CB 2.452 34.164 31.823 -0.184 0.000 1.076 32 V HN 0.286 nan 8.190 nan 0.000 0.446 33 R N 1.044 121.485 120.500 -0.099 0.000 2.534 33 R HA 0.784 5.360 4.340 0.393 0.000 0.301 33 R C -1.961 174.376 176.300 0.061 0.000 0.961 33 R CA -0.366 55.713 56.100 -0.035 0.000 0.871 33 R CB 2.113 32.393 30.300 -0.032 0.000 1.170 33 R HN 0.753 nan 8.270 nan 0.000 0.446 34 F N 3.657 123.532 119.950 -0.125 0.000 2.604 34 F HA 0.230 4.994 4.527 0.395 0.000 0.316 34 F C -0.288 175.464 175.800 -0.079 0.000 1.136 34 F CA -1.295 56.630 58.000 -0.124 0.000 0.989 34 F CB 0.989 39.898 39.000 -0.151 0.000 1.258 34 F HN 0.473 nan 8.300 nan 0.000 0.451 35 L N 4.782 125.797 121.223 -0.347 0.000 4.491 35 L HA -0.139 4.437 4.340 0.393 0.000 0.433 35 L C 1.024 177.771 176.870 -0.204 0.000 1.135 35 L CA 1.849 56.437 54.840 -0.419 0.000 0.971 35 L CB -1.539 40.066 42.059 -0.756 0.000 1.949 35 L HN 1.617 nan 8.230 nan 0.000 0.953 36 G N -1.117 107.618 108.800 -0.109 0.000 2.140 36 G HA2 -0.171 4.025 3.960 0.393 0.000 0.211 36 G HA3 -0.171 4.025 3.960 0.393 0.000 0.211 36 G C 0.033 174.901 174.900 -0.054 0.000 1.013 36 G CA 0.301 45.362 45.100 -0.065 0.000 0.705 36 G HN 0.965 nan 8.290 nan 0.000 0.508 37 Q N -0.445 119.325 119.800 -0.050 0.000 2.379 37 Q HA 0.619 5.195 4.340 0.393 0.000 0.278 37 Q C -1.607 174.382 176.000 -0.019 0.000 1.068 37 Q CA -1.160 54.627 55.803 -0.025 0.000 0.816 37 Q CB 2.067 30.794 28.738 -0.020 0.000 1.387 37 Q HN 0.114 nan 8.270 nan 0.000 0.413 38 D N 0.746 121.128 120.400 -0.030 0.000 2.345 38 D HA 0.558 5.434 4.640 0.393 0.000 0.247 38 D C -0.832 175.413 176.300 -0.091 0.000 1.108 38 D CA 0.469 54.415 54.000 -0.090 0.000 0.894 38 D CB 1.659 42.395 40.800 -0.107 0.000 1.203 38 D HN 0.669 nan 8.370 nan 0.000 0.430 39 A N 2.403 125.109 122.820 -0.190 0.000 2.567 39 A HA 0.623 5.179 4.320 0.393 0.000 0.289 39 A C -2.028 175.341 177.584 -0.357 0.000 1.177 39 A CA -0.840 51.119 52.037 -0.130 0.000 0.694 39 A CB 1.059 20.067 19.000 0.014 0.000 1.292 39 A HN 0.554 nan 8.150 nan 0.000 0.425 40 W N -0.464 120.817 121.300 -0.032 0.000 2.587 40 W HA 0.635 5.530 4.660 0.392 0.000 0.324 40 W C -0.708 175.784 176.519 -0.046 0.000 1.040 40 W CA -0.250 57.073 57.345 -0.037 0.000 1.222 40 W CB 1.958 31.389 29.460 -0.049 0.000 1.381 40 W HN 0.551 nan 8.180 nan 0.000 0.483 41 L N 4.220 125.536 121.223 0.154 0.000 2.313 41 L HA 0.704 5.280 4.340 0.393 0.000 0.283 41 L C -0.964 175.969 176.870 0.106 0.000 1.013 41 L CA -0.741 54.147 54.840 0.079 0.000 0.816 41 L CB 1.328 43.411 42.059 0.039 0.000 1.236 41 L HN 0.191 nan 8.230 nan 0.000 0.419 42 V N 4.110 124.054 119.914 0.050 0.000 2.370 42 V HA 0.406 4.762 4.120 0.393 0.000 0.283 42 V C 0.705 176.790 176.094 -0.016 0.000 1.023 42 V CA 0.153 62.471 62.300 0.030 0.000 0.857 42 V CB 1.173 32.997 31.823 0.002 0.000 0.985 42 V HN 0.914 nan 8.190 nan 0.000 0.443 43 T N 0.194 114.752 114.554 0.007 0.000 3.145 43 T HA 0.329 4.915 4.350 0.393 0.000 0.281 43 T C 0.574 175.287 174.700 0.022 0.000 1.003 43 T CA 0.225 62.307 62.100 -0.030 0.000 0.901 43 T CB 0.434 69.310 68.868 0.014 0.000 1.112 43 T HN 0.737 nan 8.240 nan 0.000 0.535 44 G N -0.150 108.672 108.800 0.036 0.000 2.389 44 G HA2 0.474 4.670 3.960 0.393 0.000 0.328 44 G HA3 0.474 4.670 3.960 0.393 0.000 0.328 44 G C -0.049 174.898 174.900 0.079 0.000 1.133 44 G CA -0.853 44.291 45.100 0.073 0.000 0.891 44 G HN 0.153 nan 8.290 nan 0.000 0.485 45 Y N 1.184 121.511 120.300 0.045 0.000 2.089 45 Y HA -0.187 4.597 4.550 0.390 0.000 0.282 45 Y C 2.365 178.287 175.900 0.037 0.000 1.139 45 Y CA 2.447 60.584 58.100 0.062 0.000 1.123 45 Y CB 0.163 38.665 38.460 0.070 0.000 0.980 45 Y HN 0.501 nan 8.280 nan 0.000 0.493 46 D N 0.067 120.573 120.400 0.178 0.000 2.133 46 D HA -0.180 4.696 4.640 0.393 0.000 0.195 46 D C 1.939 178.221 176.300 -0.030 0.000 0.997 46 D CA 1.833 55.882 54.000 0.082 0.000 0.840 46 D CB -0.232 40.630 40.800 0.104 0.000 0.947 46 D HN 0.457 nan 8.370 nan 0.000 0.452 47 E N 0.674 120.863 120.200 -0.018 0.000 2.072 47 E HA -0.044 4.542 4.350 0.393 0.000 0.191 47 E C 2.038 178.597 176.600 -0.069 0.000 0.985 47 E CA 1.093 57.472 56.400 -0.034 0.000 0.801 47 E CB -0.376 29.318 29.700 -0.010 0.000 0.750 47 E HN 0.246 nan 8.360 nan 0.000 0.452 48 A N 0.952 123.711 122.820 -0.102 0.000 1.873 48 A HA -0.226 4.330 4.320 0.393 0.000 0.215 48 A C 2.095 179.592 177.584 -0.145 0.000 1.186 48 A CA 1.786 53.752 52.037 -0.120 0.000 0.616 48 A CB -0.435 18.483 19.000 -0.136 0.000 0.823 48 A HN 0.142 nan 8.150 nan 0.000 0.442 49 K N -0.360 119.894 120.400 -0.243 0.000 2.026 49 K HA -0.113 4.443 4.320 0.393 0.000 0.208 49 K C 2.197 178.744 176.600 -0.088 0.000 1.048 49 K CA 1.270 57.439 56.287 -0.197 0.000 0.929 49 K CB -0.354 31.975 32.500 -0.286 0.000 0.713 49 K HN 0.360 nan 8.250 nan 0.000 0.439 50 A N 0.972 123.746 122.820 -0.076 0.000 1.940 50 A HA -0.164 4.392 4.320 0.393 0.000 0.219 50 A C 2.288 179.849 177.584 -0.038 0.000 1.176 50 A CA 2.059 54.070 52.037 -0.043 0.000 0.631 50 A CB -0.787 18.190 19.000 -0.040 0.000 0.814 50 A HN 0.507 nan 8.150 nan 0.000 0.446 51 A N -0.461 122.330 122.820 -0.048 0.000 1.930 51 A HA 0.043 4.599 4.320 0.393 0.000 0.217 51 A C 2.056 179.631 177.584 -0.015 0.000 1.175 51 A CA 1.377 53.391 52.037 -0.040 0.000 0.627 51 A CB -0.516 18.456 19.000 -0.047 0.000 0.815 51 A HN 0.473 nan 8.150 nan 0.000 0.443 52 L N -0.551 120.667 121.223 -0.008 0.000 2.376 52 L HA -0.036 4.540 4.340 0.393 0.000 0.219 52 L C 2.303 179.203 176.870 0.050 0.000 1.133 52 L CA 0.942 55.800 54.840 0.030 0.000 0.816 52 L CB -0.052 42.029 42.059 0.037 0.000 0.933 52 L HN 0.273 nan 8.230 nan 0.000 0.449 53 S N -1.942 113.773 115.700 0.025 0.000 2.483 53 S HA -0.012 4.694 4.470 0.393 0.000 0.221 53 S C 0.704 175.318 174.600 0.023 0.000 1.030 53 S CA -0.122 58.095 58.200 0.028 0.000 0.925 53 S CB 0.035 63.242 63.200 0.013 0.000 0.795 53 S HN 0.296 nan 8.310 nan 0.000 0.511 54 D N 2.052 122.458 120.400 0.009 0.000 2.342 54 D HA 0.088 4.964 4.640 0.393 0.000 0.260 54 D C 0.709 177.021 176.300 0.021 0.000 1.278 54 D CA 0.027 54.027 54.000 0.001 0.000 0.910 54 D CB 0.426 41.212 40.800 -0.023 0.000 1.079 54 D HN 0.208 nan 8.370 nan 0.000 0.496 55 L N 3.703 124.946 121.223 0.033 0.000 2.622 55 L HA -0.009 4.567 4.340 0.393 0.000 0.233 55 L C 2.190 179.096 176.870 0.061 0.000 1.156 55 L CA 0.313 55.188 54.840 0.059 0.000 0.866 55 L CB -0.058 42.038 42.059 0.063 0.000 0.980 55 L HN 0.228 nan 8.230 nan 0.000 0.448 56 R N 0.018 120.535 120.500 0.028 0.000 2.316 56 R HA 0.045 4.621 4.340 0.393 0.000 0.202 56 R C 0.194 176.509 176.300 0.024 0.000 1.029 56 R CA 0.415 56.525 56.100 0.016 0.000 1.018 56 R CB -0.089 30.191 30.300 -0.033 0.000 0.888 56 R HN 0.289 nan 8.270 nan 0.000 0.471 57 L N 1.297 122.543 121.223 0.038 0.000 2.259 57 L HA 0.189 4.765 4.340 0.393 0.000 0.288 57 L C 0.276 177.233 176.870 0.145 0.000 1.051 57 L CA -0.404 54.471 54.840 0.059 0.000 0.824 57 L CB 1.523 43.592 42.059 0.016 0.000 1.206 57 L HN -0.049 nan 8.230 nan 0.000 0.429 58 S N 1.267 117.116 115.700 0.249 0.000 2.592 58 S HA 0.228 4.934 4.470 0.393 0.000 0.271 58 S C 0.956 175.760 174.600 0.339 0.000 1.326 58 S CA -0.450 57.934 58.200 0.307 0.000 1.024 58 S CB 1.168 64.615 63.200 0.413 0.000 0.921 58 S HN 0.609 nan 8.310 nan 0.000 0.527 59 S N 1.743 117.597 115.700 0.257 0.000 2.578 59 S HA 0.198 4.904 4.470 0.393 0.000 0.231 59 S C -0.430 174.307 174.600 0.228 0.000 0.994 59 S CA -0.411 57.933 58.200 0.239 0.000 0.956 59 S CB 0.073 63.211 63.200 -0.105 0.000 0.870 59 S HN 0.745 nan 8.310 nan 0.000 0.494 60 D N 3.015 123.511 120.400 0.161 0.000 2.347 60 D HA 0.229 5.105 4.640 0.393 0.000 0.235 60 D C -1.685 174.407 176.300 -0.347 0.000 1.149 60 D CA -1.972 51.998 54.000 -0.049 0.000 0.850 60 D CB 1.646 42.452 40.800 0.010 0.000 1.061 60 D HN 0.074 nan 8.370 nan 0.000 0.487 61 P HA 0.001 nan 4.420 nan 0.000 0.251 61 P C 0.434 177.342 177.300 -0.653 0.000 1.223 61 P CA 0.344 62.740 63.100 -1.173 0.000 0.796 61 P CB 0.151 30.965 31.700 -1.476 0.000 1.068 62 K N -0.894 119.239 120.400 -0.445 0.000 2.437 62 K HA 0.207 4.763 4.320 0.393 0.000 0.205 62 K C 0.387 176.818 176.600 -0.282 0.000 1.026 62 K CA -0.478 55.610 56.287 -0.330 0.000 1.153 62 K CB 0.222 32.563 32.500 -0.265 0.000 0.863 62 K HN -0.199 nan 8.250 nan 0.000 0.502 63 K N 2.348 122.564 120.400 -0.306 0.000 2.297 63 K HA 0.205 4.761 4.320 0.393 0.000 0.286 63 K C -0.483 175.813 176.600 -0.507 0.000 1.053 63 K CA -0.036 56.020 56.287 -0.386 0.000 0.940 63 K CB 1.383 33.664 32.500 -0.365 0.000 1.019 63 K HN 0.150 nan 8.250 nan 0.000 0.475 64 K N 2.705 122.815 120.400 -0.484 0.000 2.143 64 K HA 0.328 4.884 4.320 0.393 0.000 0.272 64 K C -0.657 175.634 176.600 -0.515 0.000 1.001 64 K CA -0.442 55.624 56.287 -0.369 0.000 0.915 64 K CB 0.869 33.241 32.500 -0.213 0.000 1.047 64 K HN 0.374 nan 8.250 nan 0.000 0.458 65 Y N 0.982 121.242 120.300 -0.068 0.000 2.605 65 Y HA 0.309 5.094 4.550 0.393 0.000 0.343 65 Y C -1.967 173.868 175.900 -0.108 0.000 1.036 65 Y CA -2.316 55.754 58.100 -0.050 0.000 1.065 65 Y CB 1.282 39.687 38.460 -0.091 0.000 1.288 65 Y HN 0.510 nan 8.280 nan 0.000 0.481 66 P HA 0.137 nan 4.420 nan 0.000 0.276 66 P C 0.412 177.684 177.300 -0.047 0.000 1.235 66 P CA 0.380 63.495 63.100 0.026 0.000 0.772 66 P CB 0.894 32.639 31.700 0.074 0.000 0.871 67 G N 1.354 110.133 108.800 -0.034 0.000 2.321 67 G HA2 -0.163 4.033 3.960 0.393 0.000 0.287 67 G HA3 -0.163 4.033 3.960 0.393 0.000 0.287 67 G C -0.150 174.705 174.900 -0.075 0.000 1.018 67 G CA 0.398 45.474 45.100 -0.041 0.000 0.855 67 G HN 0.746 nan 8.290 nan 0.000 0.507 68 V N -1.652 118.203 119.914 -0.098 0.000 3.087 68 V HA 0.791 5.147 4.120 0.393 0.000 0.306 68 V C -1.242 174.830 176.094 -0.036 0.000 1.187 68 V CA -0.973 61.271 62.300 -0.094 0.000 0.999 68 V CB 2.362 34.029 31.823 -0.261 0.000 1.049 68 V HN 0.294 nan 8.190 nan 0.000 0.431 69 E N 2.734 122.934 120.200 -0.001 0.000 2.145 69 E HA 0.554 5.140 4.350 0.393 0.000 0.262 69 E C -1.060 175.541 176.600 0.001 0.000 0.883 69 E CA -0.368 56.025 56.400 -0.011 0.000 0.748 69 E CB 1.865 31.558 29.700 -0.011 0.000 1.140 69 E HN 0.613 nan 8.360 nan 0.000 0.417 70 V N 4.066 123.929 119.914 -0.085 0.000 2.479 70 V HA 0.151 4.507 4.120 0.393 0.000 0.281 70 V C 0.043 176.105 176.094 -0.054 0.000 1.031 70 V CA 0.162 62.351 62.300 -0.184 0.000 1.038 70 V CB 0.832 32.398 31.823 -0.429 0.000 0.981 70 V HN 0.625 nan 8.190 nan 0.000 0.478 71 E N 5.272 125.547 120.200 0.125 0.000 2.460 71 E HA 0.391 4.977 4.350 0.393 0.000 0.249 71 E C -1.218 175.586 176.600 0.339 0.000 0.962 71 E CA -0.482 56.010 56.400 0.154 0.000 0.787 71 E CB 0.419 30.163 29.700 0.072 0.000 1.341 71 E HN 0.352 nan 8.360 nan 0.000 0.407 72 F N 4.850 124.840 119.950 0.066 0.000 2.467 72 F HA 0.284 5.047 4.527 0.393 0.000 0.362 72 F C -1.291 174.542 175.800 0.054 0.000 1.090 72 F CA -2.379 55.700 58.000 0.133 0.000 1.202 72 F CB 0.859 40.025 39.000 0.278 0.000 1.113 72 F HN 0.453 nan 8.300 nan 0.000 0.541 73 P HA -0.252 nan 4.420 nan 0.000 0.217 73 P C 1.435 178.649 177.300 -0.143 0.000 1.151 73 P CA 2.368 65.403 63.100 -0.109 0.000 0.849 73 P CB 0.148 31.770 31.700 -0.129 0.000 0.787 74 A N -1.794 120.944 122.820 -0.137 0.000 2.084 74 A HA -0.209 4.347 4.320 0.393 0.000 0.221 74 A C 1.278 178.391 177.584 -0.784 0.000 1.161 74 A CA 1.447 53.249 52.037 -0.391 0.000 0.653 74 A CB -1.774 16.960 19.000 -0.443 0.000 0.802 74 A HN 0.281 nan 8.150 nan 0.000 0.457 75 Y N -0.585 119.458 120.300 -0.428 0.000 2.583 75 Y HA 0.289 5.076 4.550 0.395 0.000 0.294 75 Y C 0.723 176.314 175.900 -0.516 0.000 1.170 75 Y CA -0.706 56.934 58.100 -0.766 0.000 1.265 75 Y CB 0.177 38.356 38.460 -0.467 0.000 1.119 75 Y HN 0.183 nan 8.280 nan 0.000 0.522 76 L N 1.254 122.312 121.223 -0.276 0.000 2.700 76 L HA 0.062 4.638 4.340 0.393 0.000 0.272 76 L C 1.062 177.956 176.870 0.040 0.000 1.176 76 L CA 1.882 56.656 54.840 -0.111 0.000 0.961 76 L CB -0.248 41.734 42.059 -0.129 0.000 1.249 76 L HN 0.714 nan 8.230 nan 0.000 0.487 77 G N 4.641 113.497 108.800 0.093 0.000 2.284 77 G HA2 -0.291 3.905 3.960 0.393 0.000 0.230 77 G HA3 -0.291 3.905 3.960 0.393 0.000 0.230 77 G C 0.166 175.230 174.900 0.273 0.000 1.021 77 G CA -0.064 45.137 45.100 0.168 0.000 0.619 77 G HN 0.510 nan 8.290 nan 0.000 0.510 78 F N 3.297 123.226 119.950 -0.034 0.000 2.557 78 F HA 0.419 5.181 4.527 0.392 0.000 0.384 78 F C -1.284 174.504 175.800 -0.019 0.000 1.057 78 F CA -2.192 55.786 58.000 -0.037 0.000 1.169 78 F CB -0.127 38.854 39.000 -0.031 0.000 1.070 78 F HN -0.056 nan 8.300 nan 0.000 0.554 79 P HA -0.002 nan 4.420 nan 0.000 0.269 79 P C 1.085 178.424 177.300 0.065 0.000 1.215 79 P CA -0.089 63.050 63.100 0.064 0.000 0.780 79 P CB 0.636 32.353 31.700 0.028 0.000 0.898 80 E N 1.890 122.099 120.200 0.015 0.000 2.065 80 E HA -0.331 4.255 4.350 0.393 0.000 0.201 80 E C 1.252 177.838 176.600 -0.023 0.000 1.016 80 E CA 2.005 58.389 56.400 -0.025 0.000 0.818 80 E CB -0.172 29.495 29.700 -0.055 0.000 0.749 80 E HN 0.558 nan 8.360 nan 0.000 0.453 81 D N 0.251 120.644 120.400 -0.012 0.000 2.182 81 D HA -0.173 4.703 4.640 0.393 0.000 0.201 81 D C 2.063 178.401 176.300 0.064 0.000 0.986 81 D CA 1.678 55.663 54.000 -0.026 0.000 0.847 81 D CB -0.662 40.139 40.800 0.001 0.000 0.942 81 D HN 0.361 nan 8.370 nan 0.000 0.467 82 V N -1.883 118.128 119.914 0.162 0.000 2.951 82 V HA 0.076 4.432 4.120 0.393 0.000 0.255 82 V C 2.452 178.811 176.094 0.442 0.000 1.088 82 V CA 0.579 63.075 62.300 0.327 0.000 1.109 82 V CB -0.402 31.543 31.823 0.202 0.000 0.724 82 V HN 0.004 nan 8.190 nan 0.000 0.471 83 R N 1.605 122.265 120.500 0.268 0.000 2.066 83 R HA -0.123 4.453 4.340 0.393 0.000 0.232 83 R C 1.956 178.320 176.300 0.106 0.000 1.131 83 R CA 2.370 58.585 56.100 0.191 0.000 0.955 83 R CB -1.046 29.191 30.300 -0.106 0.000 0.851 83 R HN 0.736 nan 8.270 nan 0.000 0.432 84 N N -0.614 118.079 118.700 -0.013 0.000 2.149 84 N HA -0.201 4.775 4.740 0.393 0.000 0.188 84 N C 1.578 177.083 175.510 -0.008 0.000 1.019 84 N CA 1.248 54.240 53.050 -0.097 0.000 0.857 84 N CB -0.202 38.156 38.487 -0.216 0.000 0.997 84 N HN 0.191 nan 8.380 nan 0.000 0.426 85 Y N -0.043 120.335 120.300 0.131 0.000 2.293 85 Y HA -0.078 4.708 4.550 0.393 0.000 0.291 85 Y C 1.619 177.596 175.900 0.129 0.000 1.137 85 Y CA 0.899 59.060 58.100 0.101 0.000 1.202 85 Y CB -0.390 38.118 38.460 0.080 0.000 0.990 85 Y HN 0.055 nan 8.280 nan 0.000 0.537 86 F N -1.545 118.587 119.950 0.303 0.000 2.615 86 F HA 0.154 4.916 4.527 0.392 0.000 0.297 86 F C 1.726 177.687 175.800 0.269 0.000 1.124 86 F CA 0.603 58.800 58.000 0.329 0.000 1.451 86 F CB 0.135 39.456 39.000 0.534 0.000 1.103 86 F HN -0.080 nan 8.300 nan 0.000 0.569 87 A N -0.630 122.380 122.820 0.317 0.000 2.911 87 A HA 0.378 4.934 4.320 0.393 0.000 0.304 87 A C 0.285 177.908 177.584 0.065 0.000 1.144 87 A CA -0.060 52.071 52.037 0.156 0.000 0.988 87 A CB -0.605 18.369 19.000 -0.043 0.000 1.141 87 A HN 0.038 nan 8.150 nan 0.000 0.552 88 T N 1.787 116.394 114.554 0.089 0.000 3.516 88 T HA 0.247 4.833 4.350 0.393 0.000 0.245 88 T C -0.082 174.665 174.700 0.078 0.000 1.077 88 T CA -0.609 61.524 62.100 0.055 0.000 1.222 88 T CB -0.559 68.325 68.868 0.026 0.000 1.045 88 T HN 0.788 nan 8.240 nan 0.000 0.585 89 N N 0.267 119.030 118.700 0.104 0.000 3.387 89 N HA 0.281 5.257 4.740 0.393 0.000 0.322 89 N C 1.342 176.959 175.510 0.178 0.000 1.588 89 N CA -0.888 52.234 53.050 0.120 0.000 0.778 89 N CB 0.623 39.176 38.487 0.111 0.000 1.883 89 N HN -0.031 nan 8.380 nan 0.000 0.628 90 M N -0.713 119.020 119.600 0.222 0.000 2.086 90 M HA 0.073 4.789 4.480 0.393 0.000 0.261 90 M C 1.813 178.366 176.300 0.422 0.000 1.067 90 M CA 2.402 57.938 55.300 0.394 0.000 1.116 90 M CB -2.028 30.810 32.600 0.396 0.000 1.348 90 M HN 0.664 nan 8.290 nan 0.000 0.407 91 G N 1.106 110.073 108.800 0.279 0.000 2.479 91 G HA2 -0.126 4.070 3.960 0.393 0.000 0.220 91 G HA3 -0.126 4.070 3.960 0.393 0.000 0.220 91 G C 0.674 175.591 174.900 0.029 0.000 1.115 91 G CA 1.362 46.554 45.100 0.154 0.000 0.757 91 G HN 0.688 nan 8.290 nan 0.000 0.560 92 T N -1.658 112.963 114.554 0.112 0.000 3.532 92 T HA 0.642 5.228 4.350 0.393 0.000 0.241 92 T C -0.351 174.402 174.700 0.089 0.000 1.238 92 T CA -0.499 61.653 62.100 0.087 0.000 1.405 92 T CB 0.887 69.825 68.868 0.116 0.000 0.971 92 T HN 0.000 nan 8.240 nan 0.000 0.640 93 S N 0.949 116.736 115.700 0.145 0.000 2.547 93 S HA 0.573 5.279 4.470 0.393 0.000 0.270 93 S C -1.674 173.071 174.600 0.242 0.000 1.150 93 S CA -0.930 57.376 58.200 0.177 0.000 0.850 93 S CB 1.933 65.259 63.200 0.211 0.000 1.118 93 S HN 0.439 nan 8.310 nan 0.000 0.461 94 D N 2.288 122.807 120.400 0.199 0.000 2.299 94 D HA 0.534 5.410 4.640 0.393 0.000 0.243 94 D C -2.472 173.946 176.300 0.197 0.000 0.982 94 D CA -1.448 52.672 54.000 0.201 0.000 0.924 94 D CB 0.822 41.722 40.800 0.167 0.000 1.238 94 D HN 0.164 nan 8.370 nan 0.000 0.484 95 P HA 0.086 nan 4.420 nan 0.000 0.269 95 P C -1.756 175.607 177.300 0.105 0.000 1.215 95 P CA -0.776 62.417 63.100 0.154 0.000 0.780 95 P CB 0.345 32.124 31.700 0.130 0.000 0.898 96 P HA -0.041 nan 4.420 nan 0.000 0.231 96 P C 1.154 178.491 177.300 0.062 0.000 1.168 96 P CA 0.885 64.023 63.100 0.063 0.000 0.779 96 P CB -0.234 31.490 31.700 0.039 0.000 0.844 97 T N -0.197 114.404 114.554 0.079 0.000 2.720 97 T HA -0.212 4.374 4.350 0.393 0.000 0.268 97 T C 1.796 176.552 174.700 0.094 0.000 1.037 97 T CA 1.923 64.067 62.100 0.073 0.000 1.144 97 T CB -1.089 67.824 68.868 0.075 0.000 0.864 97 T HN 0.338 nan 8.240 nan 0.000 0.444 98 H N 1.397 120.504 119.070 0.063 0.000 2.387 98 H HA -0.075 4.717 4.556 0.393 0.000 0.299 98 H C 2.063 177.413 175.328 0.036 0.000 1.099 98 H CA 1.986 58.077 56.048 0.072 0.000 1.315 98 H CB -0.696 29.116 29.762 0.083 0.000 1.380 98 H HN 0.236 nan 8.280 nan 0.000 0.513 99 T N 0.957 115.420 114.554 -0.152 0.000 2.746 99 T HA -0.185 4.401 4.350 0.393 0.000 0.267 99 T C 1.980 176.596 174.700 -0.140 0.000 1.039 99 T CA 1.909 63.895 62.100 -0.190 0.000 1.142 99 T CB -0.157 68.683 68.868 -0.047 0.000 0.866 99 T HN 0.637 nan 8.240 nan 0.000 0.444 100 R N 1.177 121.635 120.500 -0.069 0.000 2.093 100 R HA 0.180 4.756 4.340 0.393 0.000 0.224 100 R C 2.354 178.628 176.300 -0.042 0.000 1.101 100 R CA 0.832 56.907 56.100 -0.042 0.000 0.979 100 R CB -0.872 29.420 30.300 -0.014 0.000 0.877 100 R HN 0.267 nan 8.270 nan 0.000 0.441 101 L N 0.764 121.963 121.223 -0.039 0.000 2.042 101 L HA -0.084 4.492 4.340 0.393 0.000 0.210 101 L C 3.052 179.904 176.870 -0.030 0.000 1.076 101 L CA 1.710 56.543 54.840 -0.011 0.000 0.749 101 L CB -0.412 41.669 42.059 0.037 0.000 0.893 101 L HN 0.248 nan 8.230 nan 0.000 0.432 102 R N 0.445 120.872 120.500 -0.122 0.000 2.115 102 R HA -0.167 4.409 4.340 0.393 0.000 0.226 102 R C 2.360 178.634 176.300 -0.044 0.000 1.100 102 R CA 1.180 57.222 56.100 -0.097 0.000 0.980 102 R CB 0.008 30.151 30.300 -0.261 0.000 0.875 102 R HN 0.214 nan 8.270 nan 0.000 0.445 103 K N 0.634 120.996 120.400 -0.063 0.000 2.025 103 K HA -0.109 4.447 4.320 0.393 0.000 0.207 103 K C 1.996 178.595 176.600 -0.002 0.000 1.049 103 K CA 1.301 57.570 56.287 -0.029 0.000 0.933 103 K CB -0.088 32.391 32.500 -0.036 0.000 0.714 103 K HN 0.194 nan 8.250 nan 0.000 0.438 104 L N 0.848 122.071 121.223 -0.001 0.000 2.083 104 L HA -0.160 4.416 4.340 0.393 0.000 0.209 104 L C 2.388 179.276 176.870 0.031 0.000 1.083 104 L CA 0.801 55.648 54.840 0.012 0.000 0.752 104 L CB -0.378 41.685 42.059 0.008 0.000 0.899 104 L HN 0.046 nan 8.230 nan 0.000 0.433 105 V N -1.350 118.590 119.914 0.043 0.000 2.407 105 V HA -0.168 4.188 4.120 0.393 0.000 0.245 105 V C 2.437 178.610 176.094 0.132 0.000 1.041 105 V CA 1.651 63.998 62.300 0.078 0.000 1.040 105 V CB -0.261 31.613 31.823 0.084 0.000 0.671 105 V HN 0.327 nan 8.190 nan 0.000 0.455 106 S N -0.498 115.267 115.700 0.109 0.000 2.500 106 S HA -0.229 4.477 4.470 0.393 0.000 0.239 106 S C 1.926 176.570 174.600 0.073 0.000 0.989 106 S CA 1.108 59.369 58.200 0.102 0.000 0.951 106 S CB -0.282 62.949 63.200 0.052 0.000 0.759 106 S HN 0.637 nan 8.310 nan 0.000 0.523 107 Q N 0.104 119.941 119.800 0.062 0.000 2.123 107 Q HA -0.056 4.520 4.340 0.393 0.000 0.199 107 Q C 1.813 177.849 176.000 0.060 0.000 0.966 107 Q CA 0.880 56.710 55.803 0.045 0.000 0.845 107 Q CB 0.095 28.852 28.738 0.032 0.000 0.907 107 Q HN 0.438 nan 8.270 nan 0.000 0.439 108 E N -0.571 119.683 120.200 0.091 0.000 2.244 108 E HA -0.005 4.581 4.350 0.393 0.000 0.196 108 E C 0.089 176.801 176.600 0.186 0.000 0.939 108 E CA 0.023 56.486 56.400 0.104 0.000 0.884 108 E CB 0.167 29.913 29.700 0.077 0.000 0.850 108 E HN 0.113 nan 8.360 nan 0.000 0.481 109 F N 4.199 124.158 119.950 0.014 0.000 2.678 109 F HA 0.089 4.850 4.527 0.391 0.000 0.358 109 F C 0.124 175.935 175.800 0.018 0.000 1.256 109 F CA -0.512 57.500 58.000 0.019 0.000 1.278 109 F CB -0.948 38.067 39.000 0.026 0.000 1.681 109 F HN -0.269 nan 8.300 nan 0.000 0.661 110 T N -0.978 113.604 114.554 0.047 0.000 2.943 110 T HA 0.346 4.932 4.350 0.393 0.000 0.284 110 T C 1.293 175.928 174.700 -0.109 0.000 1.015 110 T CA -0.738 61.330 62.100 -0.054 0.000 1.042 110 T CB 1.735 70.603 68.868 -0.000 0.000 1.055 110 T HN 0.014 nan 8.240 nan 0.000 0.500 111 V N 1.276 121.120 119.914 -0.117 0.000 2.568 111 V HA -0.151 4.205 4.120 0.393 0.000 0.253 111 V C 2.917 178.983 176.094 -0.047 0.000 1.072 111 V CA 1.915 64.154 62.300 -0.101 0.000 1.084 111 V CB -1.048 30.728 31.823 -0.078 0.000 0.676 111 V HN 0.908 nan 8.190 nan 0.000 0.469 112 R N 0.266 120.751 120.500 -0.025 0.000 2.075 112 R HA -0.195 4.381 4.340 0.393 0.000 0.230 112 R C 2.581 178.888 176.300 0.013 0.000 1.140 112 R CA 2.051 58.150 56.100 -0.002 0.000 0.928 112 R CB -0.361 29.942 30.300 0.005 0.000 0.834 112 R HN 0.396 nan 8.270 nan 0.000 0.429 113 R N 0.125 120.641 120.500 0.027 0.000 2.119 113 R HA -0.160 4.416 4.340 0.393 0.000 0.246 113 R C 2.100 178.437 176.300 0.061 0.000 1.146 113 R CA 2.055 58.190 56.100 0.057 0.000 0.962 113 R CB -0.353 30.008 30.300 0.101 0.000 0.863 113 R HN 0.192 nan 8.270 nan 0.000 0.442 114 V N 1.155 121.093 119.914 0.041 0.000 2.427 114 V HA -0.173 4.183 4.120 0.393 0.000 0.248 114 V C 2.213 178.327 176.094 0.033 0.000 1.051 114 V CA 1.738 64.063 62.300 0.042 0.000 1.048 114 V CB -0.343 31.467 31.823 -0.021 0.000 0.666 114 V HN 0.356 nan 8.190 nan 0.000 0.456 115 E N 0.277 120.487 120.200 0.017 0.000 2.150 115 E HA -0.076 4.510 4.350 0.393 0.000 0.193 115 E C 2.205 178.822 176.600 0.029 0.000 0.985 115 E CA 1.261 57.673 56.400 0.020 0.000 0.814 115 E CB -0.330 29.376 29.700 0.011 0.000 0.752 115 E HN 0.565 nan 8.360 nan 0.000 0.466 116 A N 0.250 123.089 122.820 0.031 0.000 2.239 116 A HA -0.024 4.532 4.320 0.393 0.000 0.209 116 A C 1.970 179.578 177.584 0.040 0.000 1.171 116 A CA 0.575 52.632 52.037 0.033 0.000 0.768 116 A CB -0.189 18.830 19.000 0.032 0.000 0.790 116 A HN 0.080 nan 8.150 nan 0.000 0.478 117 M N -1.250 118.378 119.600 0.047 0.000 2.357 117 M HA 0.030 4.746 4.480 0.393 0.000 0.266 117 M C 2.071 178.401 176.300 0.050 0.000 1.095 117 M CA 0.896 56.227 55.300 0.053 0.000 1.156 117 M CB -0.875 31.765 32.600 0.067 0.000 1.365 117 M HN 0.644 nan 8.290 nan 0.000 0.447 118 R N 0.899 121.428 120.500 0.049 0.000 2.224 118 R HA -0.242 4.334 4.340 0.393 0.000 0.251 118 R C -1.011 175.319 176.300 0.049 0.000 1.123 118 R CA 2.694 58.824 56.100 0.050 0.000 0.944 118 R CB -1.725 28.603 30.300 0.046 0.000 0.910 118 R HN 0.159 nan 8.270 nan 0.000 0.440 119 P HA -0.197 nan 4.420 nan 0.000 0.215 119 P C 0.911 178.237 177.300 0.044 0.000 1.157 119 P CA 1.391 64.516 63.100 0.041 0.000 0.874 119 P CB -0.118 31.603 31.700 0.035 0.000 0.790 120 R N -0.397 120.129 120.500 0.043 0.000 2.092 120 R HA -0.034 4.542 4.340 0.393 0.000 0.231 120 R C 2.105 178.434 176.300 0.048 0.000 1.119 120 R CA 0.946 57.072 56.100 0.043 0.000 0.970 120 R CB -1.554 28.771 30.300 0.040 0.000 0.864 120 R HN 0.130 nan 8.270 nan 0.000 0.440 121 V N 1.107 121.053 119.914 0.052 0.000 2.392 121 V HA -0.221 4.135 4.120 0.393 0.000 0.249 121 V C 2.027 178.160 176.094 0.066 0.000 1.059 121 V CA 1.831 64.165 62.300 0.056 0.000 1.051 121 V CB -0.398 31.461 31.823 0.060 0.000 0.658 121 V HN 0.369 nan 8.190 nan 0.000 0.455 122 E N -0.471 119.770 120.200 0.068 0.000 2.152 122 E HA -0.228 4.358 4.350 0.393 0.000 0.192 122 E C 2.268 178.914 176.600 0.077 0.000 0.983 122 E CA 0.946 57.393 56.400 0.078 0.000 0.818 122 E CB -0.071 29.670 29.700 0.068 0.000 0.758 122 E HN 0.643 nan 8.360 nan 0.000 0.467 123 Q N 0.791 120.628 119.800 0.063 0.000 2.046 123 Q HA -0.159 4.417 4.340 0.393 0.000 0.200 123 Q C 2.144 178.184 176.000 0.067 0.000 0.975 123 Q CA 1.222 57.060 55.803 0.058 0.000 0.836 123 Q CB 0.017 28.782 28.738 0.046 0.000 0.896 123 Q HN 0.270 nan 8.270 nan 0.000 0.428 124 I N 0.119 120.728 120.570 0.064 0.000 2.286 124 I HA -0.279 4.127 4.170 0.393 0.000 0.248 124 I C 2.194 178.369 176.117 0.098 0.000 1.115 124 I CA 1.336 62.675 61.300 0.064 0.000 1.392 124 I CB -0.325 37.701 38.000 0.043 0.000 1.065 124 I HN 0.254 nan 8.210 nan 0.000 0.418 125 T N 0.660 115.286 114.554 0.119 0.000 2.746 125 T HA -0.139 4.447 4.350 0.393 0.000 0.267 125 T C 2.078 176.917 174.700 0.232 0.000 1.039 125 T CA 1.450 63.682 62.100 0.219 0.000 1.142 125 T CB -0.282 68.715 68.868 0.215 0.000 0.866 125 T HN 0.478 nan 8.240 nan 0.000 0.444 126 A N 1.691 124.598 122.820 0.145 0.000 1.877 126 A HA -0.151 4.405 4.320 0.393 0.000 0.216 126 A C 2.180 179.826 177.584 0.104 0.000 1.186 126 A CA 1.725 53.827 52.037 0.109 0.000 0.620 126 A CB -0.607 18.437 19.000 0.073 0.000 0.822 126 A HN 0.580 nan 8.150 nan 0.000 0.443 127 E N -0.156 120.101 120.200 0.096 0.000 2.085 127 E HA -0.185 4.401 4.350 0.393 0.000 0.194 127 E C 1.970 178.632 176.600 0.103 0.000 0.994 127 E CA 1.265 57.715 56.400 0.083 0.000 0.801 127 E CB -0.344 29.396 29.700 0.067 0.000 0.743 127 E HN 0.634 nan 8.360 nan 0.000 0.453 128 L N 0.537 121.850 121.223 0.149 0.000 1.994 128 L HA -0.197 4.379 4.340 0.393 0.000 0.208 128 L C 2.468 179.439 176.870 0.169 0.000 1.071 128 L CA 0.995 55.949 54.840 0.189 0.000 0.745 128 L CB -0.346 41.902 42.059 0.314 0.000 0.892 128 L HN 0.168 nan 8.230 nan 0.000 0.431 129 L N -0.603 120.721 121.223 0.169 0.000 2.275 129 L HA -0.184 4.392 4.340 0.393 0.000 0.215 129 L C 1.893 178.846 176.870 0.139 0.000 1.119 129 L CA 0.656 55.568 54.840 0.120 0.000 0.790 129 L CB -0.523 41.601 42.059 0.108 0.000 0.919 129 L HN 0.275 nan 8.230 nan 0.000 0.443 130 D N -0.115 120.345 120.400 0.100 0.000 2.224 130 D HA -0.180 4.696 4.640 0.393 0.000 0.205 130 D C 1.919 178.262 176.300 0.071 0.000 0.965 130 D CA 0.876 54.919 54.000 0.072 0.000 0.852 130 D CB 0.178 41.009 40.800 0.051 0.000 0.947 130 D HN 0.331 nan 8.370 nan 0.000 0.494 131 E N 0.172 120.416 120.200 0.073 0.000 2.489 131 E HA -0.044 4.542 4.350 0.393 0.000 0.193 131 E C 1.741 178.370 176.600 0.047 0.000 1.057 131 E CA 0.049 56.482 56.400 0.055 0.000 0.866 131 E CB 0.426 30.157 29.700 0.052 0.000 0.916 131 E HN 0.178 nan 8.360 nan 0.000 0.500 132 V N -3.397 116.550 119.914 0.056 0.000 2.825 132 V HA 0.396 4.752 4.120 0.393 0.000 0.246 132 V C 1.123 177.240 176.094 0.038 0.000 1.068 132 V CA 0.723 63.032 62.300 0.015 0.000 1.088 132 V CB -0.172 31.609 31.823 -0.071 0.000 0.733 132 V HN 0.309 nan 8.190 nan 0.000 0.468 133 G N 0.622 109.486 108.800 0.107 0.000 2.482 133 G HA2 -0.180 4.016 3.960 0.393 0.000 0.214 133 G HA3 -0.180 4.016 3.960 0.393 0.000 0.214 133 G C -0.362 174.668 174.900 0.216 0.000 1.271 133 G CA 0.231 45.397 45.100 0.111 0.000 0.944 133 G HN 0.471 nan 8.290 nan 0.000 0.568 134 D N -0.043 120.455 120.400 0.163 0.000 2.563 134 D HA 0.489 5.365 4.640 0.393 0.000 0.256 134 D C -0.041 176.338 176.300 0.132 0.000 1.400 134 D CA 0.718 54.854 54.000 0.227 0.000 0.800 134 D CB 0.998 41.870 40.800 0.119 0.000 1.145 134 D HN 0.514 nan 8.370 nan 0.000 0.501 135 S N -0.480 115.261 115.700 0.067 0.000 2.579 135 S HA 0.786 5.492 4.470 0.393 0.000 0.272 135 S C 0.148 174.745 174.600 -0.005 0.000 1.141 135 S CA -0.406 57.811 58.200 0.028 0.000 0.843 135 S CB 2.027 65.242 63.200 0.025 0.000 1.122 135 S HN 0.335 nan 8.310 nan 0.000 0.468 136 G N 0.189 108.982 108.800 -0.012 0.000 2.725 136 G HA2 -0.057 4.139 3.960 0.393 0.000 0.220 136 G HA3 -0.057 4.139 3.960 0.393 0.000 0.220 136 G C -0.988 173.883 174.900 -0.047 0.000 1.357 136 G CA -0.440 44.646 45.100 -0.024 0.000 0.866 136 G HN 1.088 nan 8.290 nan 0.000 0.548 137 V N 0.136 120.022 119.914 -0.045 0.000 2.713 137 V HA 0.790 5.146 4.120 0.393 0.000 0.307 137 V C 0.927 176.978 176.094 -0.070 0.000 1.052 137 V CA 0.229 62.492 62.300 -0.062 0.000 0.967 137 V CB 1.166 32.964 31.823 -0.041 0.000 1.019 137 V HN 1.970 nan 8.190 nan 0.000 0.459 138 V N -0.196 119.658 119.914 -0.101 0.000 3.147 138 V HA 0.634 4.990 4.120 0.393 0.000 0.306 138 V C -1.148 174.873 176.094 -0.122 0.000 1.209 138 V CA -0.906 61.336 62.300 -0.098 0.000 1.023 138 V CB 2.177 33.925 31.823 -0.125 0.000 1.059 138 V HN 0.744 nan 8.190 nan 0.000 0.435 139 D N 1.910 122.254 120.400 -0.094 0.000 2.393 139 D HA 0.297 5.173 4.640 0.393 0.000 0.232 139 D C 0.690 176.939 176.300 -0.085 0.000 1.192 139 D CA -0.318 53.599 54.000 -0.139 0.000 0.882 139 D CB 1.197 41.975 40.800 -0.035 0.000 1.038 139 D HN 0.606 nan 8.370 nan 0.000 0.499 140 I N 4.202 124.709 120.570 -0.105 0.000 2.850 140 I HA -0.181 4.225 4.170 0.393 0.000 0.266 140 I C 1.553 177.716 176.117 0.077 0.000 1.257 140 I CA 0.900 62.182 61.300 -0.030 0.000 1.465 140 I CB 0.190 38.150 38.000 -0.068 0.000 1.091 140 I HN 0.355 nan 8.210 nan 0.000 0.467 141 V N -0.053 119.881 119.914 0.034 0.000 2.300 141 V HA -0.196 4.160 4.120 0.393 0.000 0.241 141 V C 2.122 178.284 176.094 0.114 0.000 1.034 141 V CA 1.895 64.246 62.300 0.085 0.000 1.021 141 V CB -0.712 31.139 31.823 0.048 0.000 0.662 141 V HN 0.414 nan 8.190 nan 0.000 0.458 142 D N -0.128 120.304 120.400 0.052 0.000 2.263 142 D HA -0.155 4.721 4.640 0.393 0.000 0.208 142 D C 2.154 178.496 176.300 0.070 0.000 0.971 142 D CA 1.142 55.156 54.000 0.024 0.000 0.867 142 D CB 0.041 40.833 40.800 -0.013 0.000 0.929 142 D HN 0.303 nan 8.370 nan 0.000 0.492 143 R N -1.749 118.804 120.500 0.087 0.000 2.334 143 R HA 0.187 4.763 4.340 0.393 0.000 0.212 143 R C 0.728 177.160 176.300 0.220 0.000 0.897 143 R CA 0.068 56.232 56.100 0.107 0.000 1.056 143 R CB 0.504 30.833 30.300 0.048 0.000 1.046 143 R HN 0.290 nan 8.270 nan 0.000 0.513 144 F N -0.815 119.150 119.950 0.026 0.000 1.793 144 F HA 0.236 4.989 4.527 0.378 0.000 0.236 144 F C 1.700 177.538 175.800 0.064 0.000 1.208 144 F CA 0.444 58.461 58.000 0.028 0.000 1.311 144 F CB -0.314 38.676 39.000 -0.017 0.000 1.820 144 F HN -0.156 nan 8.300 nan 0.000 0.373 145 A N -0.166 122.690 122.820 0.059 0.000 2.024 145 A HA -0.234 4.322 4.320 0.393 0.000 0.220 145 A C 1.670 179.265 177.584 0.019 0.000 1.164 145 A CA 2.450 54.463 52.037 -0.040 0.000 0.643 145 A CB -1.290 17.773 19.000 0.105 0.000 0.806 145 A HN 0.761 nan 8.150 nan 0.000 0.451 146 H N -0.060 119.022 119.070 0.020 0.000 2.306 146 H HA 0.020 4.811 4.556 0.391 0.000 0.307 146 H C -0.581 174.790 175.328 0.071 0.000 1.061 146 H CA 1.803 57.900 56.048 0.082 0.000 1.359 146 H CB -0.280 29.534 29.762 0.087 0.000 1.407 146 H HN 0.326 nan 8.280 nan 0.000 0.517 147 P HA -0.157 nan 4.420 nan 0.000 0.219 147 P C 1.886 179.156 177.300 -0.051 0.000 1.150 147 P CA 0.929 64.036 63.100 0.011 0.000 0.814 147 P CB 0.197 31.934 31.700 0.062 0.000 0.787 148 L N 0.717 121.876 121.223 -0.107 0.000 1.970 148 L HA -0.087 4.489 4.340 0.393 0.000 0.212 148 L C -0.652 176.176 176.870 -0.071 0.000 1.071 148 L CA 2.892 57.648 54.840 -0.140 0.000 0.751 148 L CB -2.283 39.561 42.059 -0.358 0.000 0.889 148 L HN -0.004 nan 8.230 nan 0.000 0.432 149 P HA -0.177 nan 4.420 nan 0.000 0.216 149 P C 2.016 179.357 177.300 0.067 0.000 1.150 149 P CA 1.084 64.212 63.100 0.046 0.000 0.837 149 P CB 0.046 31.807 31.700 0.102 0.000 0.786 150 I N -0.182 120.384 120.570 -0.006 0.000 2.252 150 I HA -0.195 4.211 4.170 0.393 0.000 0.245 150 I C 1.807 177.900 176.117 -0.040 0.000 1.102 150 I CA 1.786 63.019 61.300 -0.112 0.000 1.385 150 I CB -0.840 36.997 38.000 -0.271 0.000 1.064 150 I HN -0.015 nan 8.210 nan 0.000 0.414 151 K N -0.330 120.056 120.400 -0.023 0.000 2.097 151 K HA -0.101 4.455 4.320 0.393 0.000 0.205 151 K C 2.032 178.643 176.600 0.019 0.000 1.050 151 K CA 0.964 57.252 56.287 0.002 0.000 0.938 151 K CB -0.001 32.501 32.500 0.003 0.000 0.718 151 K HN 0.156 nan 8.250 nan 0.000 0.442 152 V N 1.387 121.316 119.914 0.024 0.000 2.237 152 V HA -0.239 4.117 4.120 0.393 0.000 0.245 152 V C 2.149 178.271 176.094 0.047 0.000 1.046 152 V CA 1.605 63.929 62.300 0.041 0.000 1.007 152 V CB -0.312 31.542 31.823 0.051 0.000 0.638 152 V HN 0.258 nan 8.190 nan 0.000 0.445 153 I N -0.621 119.981 120.570 0.053 0.000 2.493 153 I HA -0.183 4.223 4.170 0.393 0.000 0.254 153 I C 2.273 178.398 176.117 0.014 0.000 1.160 153 I CA 1.238 62.563 61.300 0.042 0.000 1.445 153 I CB -0.508 37.531 38.000 0.066 0.000 1.086 153 I HN 0.328 nan 8.210 nan 0.000 0.433 154 C N 0.382 119.694 119.300 0.019 0.000 2.440 154 C HA -0.110 4.586 4.460 0.393 0.000 0.278 154 C C 2.587 177.594 174.990 0.029 0.000 1.295 154 C CA 0.923 59.961 59.018 0.034 0.000 1.738 154 C CB -1.050 26.735 27.740 0.075 0.000 1.987 154 C HN 0.516 nan 8.230 nan 0.000 0.492 155 E N -0.092 120.125 120.200 0.029 0.000 2.152 155 E HA -0.111 4.475 4.350 0.393 0.000 0.192 155 E C 2.177 178.791 176.600 0.023 0.000 0.983 155 E CA 0.540 56.957 56.400 0.027 0.000 0.818 155 E CB -0.138 29.581 29.700 0.032 0.000 0.758 155 E HN 0.579 nan 8.360 nan 0.000 0.467 156 L N 0.602 121.839 121.223 0.023 0.000 2.027 156 L HA -0.133 4.443 4.340 0.393 0.000 0.206 156 L C 1.868 178.730 176.870 -0.013 0.000 1.074 156 L CA 1.284 56.135 54.840 0.018 0.000 0.745 156 L CB -0.039 42.034 42.059 0.023 0.000 0.898 156 L HN 0.209 nan 8.230 nan 0.000 0.433 157 L N -0.313 120.892 121.223 -0.030 0.000 2.629 157 L HA 0.161 4.737 4.340 0.393 0.000 0.230 157 L C 0.976 177.822 176.870 -0.041 0.000 1.151 157 L CA 0.279 55.087 54.840 -0.053 0.000 0.924 157 L CB -0.446 41.567 42.059 -0.077 0.000 1.137 157 L HN 0.457 nan 8.230 nan 0.000 0.457 158 G N 1.197 109.987 108.800 -0.017 0.000 2.371 158 G HA2 -0.236 3.960 3.960 0.393 0.000 0.299 158 G HA3 -0.236 3.960 3.960 0.393 0.000 0.299 158 G C 0.009 174.902 174.900 -0.011 0.000 1.014 158 G CA -0.004 45.089 45.100 -0.011 0.000 1.097 158 G HN 0.127 nan 8.290 nan 0.000 0.512 159 V N 0.163 120.087 119.914 0.018 0.000 2.530 159 V HA 0.237 4.593 4.120 0.393 0.000 0.282 159 V C 0.804 176.943 176.094 0.075 0.000 1.048 159 V CA -0.417 61.918 62.300 0.059 0.000 0.997 159 V CB 1.582 33.498 31.823 0.156 0.000 0.987 159 V HN 0.459 nan 8.190 nan 0.000 0.477 160 D N 3.000 123.446 120.400 0.076 0.000 2.342 160 D HA 0.048 4.925 4.640 0.393 0.000 0.260 160 D C 1.235 177.596 176.300 0.101 0.000 1.278 160 D CA 0.294 54.336 54.000 0.070 0.000 0.910 160 D CB 0.608 41.441 40.800 0.056 0.000 1.079 160 D HN 0.717 nan 8.370 nan 0.000 0.496 161 E N 3.061 123.302 120.200 0.068 0.000 2.219 161 E HA -0.294 4.292 4.350 0.393 0.000 0.198 161 E C 1.516 178.135 176.600 0.032 0.000 0.998 161 E CA 1.077 57.507 56.400 0.049 0.000 0.818 161 E CB 0.187 29.903 29.700 0.027 0.000 0.741 161 E HN 0.605 nan 8.360 nan 0.000 0.477 162 A N 1.445 124.288 122.820 0.038 0.000 1.821 162 A HA 0.062 4.618 4.320 0.393 0.000 0.215 162 A C 1.835 179.441 177.584 0.036 0.000 1.216 162 A CA 1.264 53.316 52.037 0.025 0.000 0.615 162 A CB -0.832 18.185 19.000 0.028 0.000 0.862 162 A HN 0.322 nan 8.150 nan 0.000 0.450 163 A N 0.013 122.882 122.820 0.081 0.000 3.048 163 A HA 0.464 5.020 4.320 0.393 0.000 0.264 163 A C 0.576 178.303 177.584 0.238 0.000 1.796 163 A CA -0.006 52.113 52.037 0.137 0.000 1.445 163 A CB -0.757 18.346 19.000 0.172 0.000 1.074 163 A HN 0.541 nan 8.150 nan 0.000 0.621 164 R N 0.459 121.008 120.500 0.083 0.000 2.855 164 R HA 0.633 5.209 4.340 0.393 0.000 0.266 164 R C 0.219 176.319 176.300 -0.333 0.000 1.034 164 R CA 0.302 56.418 56.100 0.028 0.000 0.944 164 R CB 1.438 31.779 30.300 0.067 0.000 1.219 164 R HN 1.405 nan 8.270 nan 0.000 0.474 165 G N 0.147 108.455 108.800 -0.820 0.000 2.757 165 G HA2 0.212 4.409 3.960 0.393 0.000 0.638 165 G HA3 0.212 4.409 3.960 0.393 0.000 0.638 165 G C 0.371 174.618 174.900 -1.088 0.000 1.344 165 G CA 0.198 44.732 45.100 -0.944 0.000 0.855 165 G HN 1.773 nan 8.290 nan 0.000 0.537 166 A N -2.180 120.081 122.820 -0.932 0.000 2.079 166 A HA -0.104 4.452 4.320 0.393 0.000 0.230 166 A C 2.092 178.838 177.584 -1.396 0.000 0.537 166 A CA 3.023 54.391 52.037 -1.115 0.000 1.134 166 A CB -2.242 16.065 19.000 -1.156 0.000 1.423 166 A HN 2.544 nan 8.150 nan 0.000 0.706 167 F N 0.399 119.760 119.950 -0.982 0.000 2.250 167 F HA 0.264 5.026 4.527 0.391 0.000 0.301 167 F C 2.106 177.809 175.800 -0.162 0.000 1.077 167 F CA 1.423 59.178 58.000 -0.408 0.000 1.348 167 F CB -1.660 37.198 39.000 -0.237 0.000 1.040 167 F HN 0.463 nan 8.300 nan 0.000 0.509 168 G N 1.630 110.233 108.800 -0.328 0.000 2.442 168 G HA2 -0.311 3.885 3.960 0.393 0.000 0.219 168 G HA3 -0.311 3.885 3.960 0.393 0.000 0.219 168 G C 1.820 176.766 174.900 0.077 0.000 1.141 168 G CA 1.155 46.287 45.100 0.055 0.000 0.763 168 G HN 0.585 nan 8.290 nan 0.000 0.554 169 R N -1.502 118.897 120.500 -0.167 0.000 2.119 169 R HA 0.016 4.592 4.340 0.393 0.000 0.222 169 R C 2.189 178.544 176.300 0.092 0.000 1.088 169 R CA 1.016 57.058 56.100 -0.097 0.000 0.984 169 R CB -0.502 29.661 30.300 -0.229 0.000 0.884 169 R HN 0.364 nan 8.270 nan 0.000 0.447 170 W N 2.206 123.561 121.300 0.091 0.000 2.388 170 W HA -0.022 4.874 4.660 0.393 0.000 0.294 170 W C 2.455 179.071 176.519 0.162 0.000 1.212 170 W CA 1.238 58.650 57.345 0.111 0.000 1.271 170 W CB -0.915 28.614 29.460 0.115 0.000 1.126 170 W HN 0.314 nan 8.180 nan 0.000 0.535 171 S N -0.964 115.008 115.700 0.453 0.000 2.461 171 S HA -0.072 4.634 4.470 0.393 0.000 0.228 171 S C 1.843 176.598 174.600 0.258 0.000 1.005 171 S CA 1.070 59.498 58.200 0.378 0.000 0.942 171 S CB -0.550 62.931 63.200 0.467 0.000 0.776 171 S HN 0.024 nan 8.310 nan 0.000 0.514 172 S N 1.842 117.680 115.700 0.231 0.000 2.356 172 S HA -0.054 4.652 4.470 0.393 0.000 0.223 172 S C 1.927 176.602 174.600 0.125 0.000 1.032 172 S CA 1.064 59.353 58.200 0.149 0.000 1.005 172 S CB -0.341 62.922 63.200 0.107 0.000 0.867 172 S HN 0.433 nan 8.310 nan 0.000 0.449 173 E N 0.876 121.166 120.200 0.149 0.000 2.204 173 E HA 0.026 4.612 4.350 0.393 0.000 0.194 173 E C 1.881 178.558 176.600 0.129 0.000 0.989 173 E CA 0.524 56.999 56.400 0.124 0.000 0.824 173 E CB -0.191 29.591 29.700 0.136 0.000 0.756 173 E HN 0.522 nan 8.360 nan 0.000 0.477 174 I N 0.514 121.186 120.570 0.169 0.000 2.546 174 I HA -0.191 4.215 4.170 0.393 0.000 0.255 174 I C 1.991 178.190 176.117 0.137 0.000 1.163 174 I CA 0.522 61.935 61.300 0.190 0.000 1.457 174 I CB -0.050 38.105 38.000 0.258 0.000 1.092 174 I HN 0.020 nan 8.210 nan 0.000 0.434 175 L N 0.471 121.759 121.223 0.109 0.000 2.610 175 L HA 0.042 4.618 4.340 0.393 0.000 0.232 175 L C 0.133 177.025 176.870 0.037 0.000 1.149 175 L CA 0.184 55.062 54.840 0.064 0.000 0.872 175 L CB -0.209 41.883 42.059 0.054 0.000 0.992 175 L HN -0.008 nan 8.230 nan 0.000 0.447 176 V N 0.214 120.152 119.914 0.040 0.000 2.540 176 V HA 0.299 4.655 4.120 0.393 0.000 0.302 176 V C -0.014 176.094 176.094 0.024 0.000 1.035 176 V CA -0.379 61.931 62.300 0.016 0.000 0.873 176 V CB 2.013 33.837 31.823 0.002 0.000 0.992 176 V HN 0.114 nan 8.190 nan 0.000 0.428 177 M N 4.064 123.679 119.600 0.024 0.000 2.628 177 M HA 0.354 5.070 4.480 0.393 0.000 0.327 177 M C -0.540 175.760 176.300 0.001 0.000 1.223 177 M CA -0.066 55.237 55.300 0.006 0.000 1.221 177 M CB 0.443 33.037 32.600 -0.010 0.000 1.202 177 M HN 0.542 nan 8.290 nan 0.000 0.473 178 D N 3.134 123.535 120.400 0.000 0.000 2.359 178 D HA 0.238 5.114 4.640 0.393 0.000 0.230 178 D C -1.887 174.405 176.300 -0.012 0.000 1.118 178 D CA -1.766 52.233 54.000 -0.003 0.000 0.844 178 D CB 2.020 42.820 40.800 0.000 0.000 1.059 178 D HN 0.166 nan 8.370 nan 0.000 0.493 179 P HA -0.143 nan 4.420 nan 0.000 0.219 179 P C 0.582 177.871 177.300 -0.018 0.000 1.144 179 P CA 1.187 64.266 63.100 -0.034 0.000 0.806 179 P CB 0.436 32.113 31.700 -0.037 0.000 0.771 180 E N -1.414 118.781 120.200 -0.009 0.000 2.201 180 E HA 0.075 4.661 4.350 0.393 0.000 0.193 180 E C 1.388 177.989 176.600 0.002 0.000 0.957 180 E CA 0.195 56.593 56.400 -0.004 0.000 0.858 180 E CB 0.033 29.732 29.700 -0.002 0.000 0.816 180 E HN 0.172 nan 8.360 nan 0.000 0.475 181 R N 0.977 121.480 120.500 0.005 0.000 2.346 181 R HA 0.228 4.804 4.340 0.393 0.000 0.225 181 R C 1.565 177.877 176.300 0.019 0.000 0.987 181 R CA 0.277 56.384 56.100 0.012 0.000 1.106 181 R CB -0.100 30.210 30.300 0.016 0.000 1.090 181 R HN 0.074 nan 8.270 nan 0.000 0.502 182 A N 1.492 124.322 122.820 0.016 0.000 1.917 182 A HA -0.254 4.302 4.320 0.393 0.000 0.219 182 A C 2.131 179.735 177.584 0.033 0.000 1.182 182 A CA 1.681 53.734 52.037 0.028 0.000 0.633 182 A CB -0.277 18.732 19.000 0.015 0.000 0.819 182 A HN 0.399 nan 8.150 nan 0.000 0.448 183 E N -0.977 119.233 120.200 0.016 0.000 2.072 183 E HA -0.242 4.344 4.350 0.393 0.000 0.191 183 E C 2.159 178.759 176.600 -0.001 0.000 0.985 183 E CA 1.308 57.712 56.400 0.006 0.000 0.801 183 E CB -0.076 29.625 29.700 0.002 0.000 0.750 183 E HN 0.659 nan 8.360 nan 0.000 0.452 184 Q N -0.008 119.797 119.800 0.009 0.000 2.226 184 Q HA -0.092 4.484 4.340 0.393 0.000 0.204 184 Q C 1.952 177.958 176.000 0.009 0.000 0.975 184 Q CA 1.114 56.924 55.803 0.013 0.000 0.866 184 Q CB -0.056 28.697 28.738 0.025 0.000 0.915 184 Q HN 0.105 nan 8.270 nan 0.000 0.440 185 R N -0.832 119.682 120.500 0.023 0.000 2.119 185 R HA -0.010 4.566 4.340 0.393 0.000 0.222 185 R C 2.020 178.283 176.300 -0.062 0.000 1.088 185 R CA 1.096 57.222 56.100 0.043 0.000 0.984 185 R CB -0.236 30.141 30.300 0.128 0.000 0.884 185 R HN 0.378 nan 8.270 nan 0.000 0.447 186 G N -0.138 108.634 108.800 -0.048 0.000 2.421 186 G HA2 -0.229 3.967 3.960 0.393 0.000 0.217 186 G HA3 -0.229 3.967 3.960 0.393 0.000 0.217 186 G C 1.184 175.961 174.900 -0.204 0.000 1.143 186 G CA 0.129 45.145 45.100 -0.139 0.000 0.784 186 G HN 0.315 nan 8.290 nan 0.000 0.541 187 Q N 0.077 119.797 119.800 -0.133 0.000 2.123 187 Q HA 0.150 4.726 4.340 0.393 0.000 0.199 187 Q C 2.942 178.809 176.000 -0.221 0.000 0.966 187 Q CA 1.180 56.898 55.803 -0.141 0.000 0.845 187 Q CB -0.174 28.520 28.738 -0.074 0.000 0.907 187 Q HN 0.453 nan 8.270 nan 0.000 0.439 188 A N 0.913 123.619 122.820 -0.191 0.000 1.877 188 A HA -0.131 4.425 4.320 0.393 0.000 0.216 188 A C 2.291 179.683 177.584 -0.320 0.000 1.186 188 A CA 1.570 53.476 52.037 -0.219 0.000 0.620 188 A CB -1.002 17.999 19.000 0.002 0.000 0.822 188 A HN 0.402 nan 8.150 nan 0.000 0.443 189 A N -0.339 122.244 122.820 -0.395 0.000 1.948 189 A HA -0.228 4.328 4.320 0.393 0.000 0.220 189 A C 2.251 179.717 177.584 -0.197 0.000 1.177 189 A CA 1.998 53.750 52.037 -0.475 0.000 0.636 189 A CB -0.512 17.555 19.000 -1.554 0.000 0.815 189 A HN 0.574 nan 8.150 nan 0.000 0.449 190 R N -0.627 119.713 120.500 -0.267 0.000 2.066 190 R HA -0.131 4.445 4.340 0.393 0.000 0.232 190 R C 2.086 178.229 176.300 -0.262 0.000 1.131 190 R CA 1.483 57.475 56.100 -0.180 0.000 0.955 190 R CB -0.203 29.999 30.300 -0.163 0.000 0.851 190 R HN 0.500 nan 8.270 nan 0.000 0.432 191 E N 0.173 120.080 120.200 -0.487 0.000 2.038 191 E HA -0.185 4.401 4.350 0.393 0.000 0.195 191 E C 2.093 178.281 176.600 -0.687 0.000 1.000 191 E CA 1.541 57.433 56.400 -0.846 0.000 0.803 191 E CB -0.431 28.195 29.700 -1.790 0.000 0.750 191 E HN 0.194 nan 8.360 nan 0.000 0.448 192 V N 1.349 120.981 119.914 -0.471 0.000 2.252 192 V HA -0.276 4.080 4.120 0.393 0.000 0.249 192 V C 2.679 178.769 176.094 -0.005 0.000 1.056 192 V CA 1.841 64.131 62.300 -0.016 0.000 1.022 192 V CB -0.796 31.131 31.823 0.174 0.000 0.641 192 V HN 0.070 nan 8.190 nan 0.000 0.445 193 V N 0.383 120.253 119.914 -0.072 0.000 2.380 193 V HA -0.343 4.013 4.120 0.393 0.000 0.251 193 V C 2.128 178.105 176.094 -0.194 0.000 1.063 193 V CA 2.631 64.830 62.300 -0.168 0.000 1.055 193 V CB -1.127 30.631 31.823 -0.108 0.000 0.657 193 V HN 0.616 nan 8.190 nan 0.000 0.455 194 N N -0.545 118.076 118.700 -0.131 0.000 2.142 194 N HA -0.154 4.822 4.740 0.393 0.000 0.186 194 N C 1.688 177.199 175.510 0.002 0.000 1.023 194 N CA 1.474 54.470 53.050 -0.091 0.000 0.852 194 N CB -0.306 38.133 38.487 -0.081 0.000 0.998 194 N HN 0.578 nan 8.380 nan 0.000 0.424 195 F N 1.266 121.179 119.950 -0.061 0.000 2.134 195 F HA -0.149 4.614 4.527 0.393 0.000 0.299 195 F C 1.728 177.516 175.800 -0.020 0.000 1.097 195 F CA 1.097 59.130 58.000 0.055 0.000 1.264 195 F CB 0.022 39.171 39.000 0.248 0.000 1.001 195 F HN -0.030 nan 8.300 nan 0.000 0.479 196 I N 0.615 121.086 120.570 -0.165 0.000 2.202 196 I HA -0.254 4.152 4.170 0.393 0.000 0.242 196 I C 2.483 178.415 176.117 -0.308 0.000 1.091 196 I CA 1.243 62.345 61.300 -0.330 0.000 1.368 196 I CB -1.456 36.408 38.000 -0.227 0.000 1.058 196 I HN 0.284 nan 8.210 nan 0.000 0.410 197 L N 0.447 121.506 121.223 -0.274 0.000 2.042 197 L HA -0.271 4.305 4.340 0.393 0.000 0.210 197 L C 2.424 179.184 176.870 -0.185 0.000 1.076 197 L CA 1.719 56.412 54.840 -0.246 0.000 0.749 197 L CB -0.562 41.345 42.059 -0.254 0.000 0.893 197 L HN 0.364 nan 8.230 nan 0.000 0.432 198 D N 0.026 120.320 120.400 -0.176 0.000 2.149 198 D HA -0.171 4.705 4.640 0.393 0.000 0.201 198 D C 2.230 178.412 176.300 -0.196 0.000 0.972 198 D CA 0.800 54.716 54.000 -0.140 0.000 0.835 198 D CB 0.288 41.038 40.800 -0.083 0.000 0.966 198 D HN 0.171 nan 8.370 nan 0.000 0.476 199 L N 0.952 121.974 121.223 -0.334 0.000 1.989 199 L HA -0.175 4.401 4.340 0.393 0.000 0.211 199 L C 2.506 179.240 176.870 -0.226 0.000 1.071 199 L CA 1.525 56.143 54.840 -0.369 0.000 0.749 199 L CB -0.810 40.890 42.059 -0.599 0.000 0.890 199 L HN -0.091 nan 8.230 nan 0.000 0.431 200 V N -0.194 119.598 119.914 -0.203 0.000 2.343 200 V HA -0.303 4.053 4.120 0.393 0.000 0.247 200 V C 2.588 178.620 176.094 -0.103 0.000 1.051 200 V CA 1.985 64.202 62.300 -0.138 0.000 1.036 200 V CB -0.767 30.982 31.823 -0.123 0.000 0.654 200 V HN 0.622 nan 8.190 nan 0.000 0.451 201 E N 0.371 120.511 120.200 -0.100 0.000 2.118 201 E HA -0.303 4.283 4.350 0.393 0.000 0.195 201 E C 2.433 178.996 176.600 -0.061 0.000 0.992 201 E CA 1.649 58.007 56.400 -0.070 0.000 0.804 201 E CB -0.128 29.534 29.700 -0.064 0.000 0.741 201 E HN 0.506 nan 8.360 nan 0.000 0.458 202 R N 0.009 120.464 120.500 -0.074 0.000 2.096 202 R HA -0.091 4.485 4.340 0.393 0.000 0.235 202 R C 2.346 178.614 176.300 -0.052 0.000 1.127 202 R CA 0.992 57.058 56.100 -0.057 0.000 0.968 202 R CB 0.040 30.301 30.300 -0.064 0.000 0.861 202 R HN 0.030 nan 8.270 nan 0.000 0.440 203 R N 0.168 120.629 120.500 -0.066 0.000 2.115 203 R HA -0.053 4.523 4.340 0.393 0.000 0.226 203 R C 2.157 178.432 176.300 -0.042 0.000 1.100 203 R CA 1.015 57.082 56.100 -0.055 0.000 0.980 203 R CB -0.343 29.915 30.300 -0.069 0.000 0.875 203 R HN 0.108 nan 8.270 nan 0.000 0.445 204 R N -0.247 120.227 120.500 -0.044 0.000 2.115 204 R HA -0.028 4.548 4.340 0.393 0.000 0.230 204 R C 1.805 178.089 176.300 -0.026 0.000 1.111 204 R CA 1.719 57.799 56.100 -0.033 0.000 0.976 204 R CB -0.257 30.023 30.300 -0.034 0.000 0.870 204 R HN 0.121 nan 8.270 nan 0.000 0.445 205 T N -1.022 113.515 114.554 -0.027 0.000 3.031 205 T HA 0.054 4.640 4.350 0.393 0.000 0.254 205 T C 0.111 174.800 174.700 -0.017 0.000 1.060 205 T CA 0.381 62.469 62.100 -0.020 0.000 1.135 205 T CB 0.211 69.067 68.868 -0.020 0.000 0.896 205 T HN 0.159 nan 8.240 nan 0.000 0.472 206 E N 2.546 122.734 120.200 -0.020 0.000 2.346 206 E HA 0.232 4.818 4.350 0.393 0.000 0.239 206 E C -2.584 174.006 176.600 -0.016 0.000 0.943 206 E CA -2.518 53.873 56.400 -0.016 0.000 0.751 206 E CB 1.341 31.032 29.700 -0.015 0.000 1.241 206 E HN 0.159 nan 8.360 nan 0.000 0.423 207 P HA 0.199 nan 4.420 nan 0.000 0.271 207 P C -0.024 177.270 177.300 -0.009 0.000 1.238 207 P CA 0.056 63.149 63.100 -0.012 0.000 0.794 207 P CB 1.227 32.922 31.700 -0.008 0.000 0.959 208 G N -0.476 108.319 108.800 -0.007 0.000 2.550 208 G HA2 0.256 4.452 3.960 0.393 0.000 0.293 208 G HA3 0.256 4.452 3.960 0.393 0.000 0.293 208 G C -1.267 173.633 174.900 -0.001 0.000 1.402 208 G CA -0.453 44.644 45.100 -0.003 0.000 0.784 208 G HN 0.355 nan 8.290 nan 0.000 0.482 209 D N 1.002 121.405 120.400 0.004 0.000 2.615 209 D HA 0.152 5.028 4.640 0.393 0.000 0.236 209 D C 0.146 176.453 176.300 0.012 0.000 1.233 209 D CA -0.076 53.929 54.000 0.008 0.000 0.829 209 D CB 0.342 41.149 40.800 0.011 0.000 1.024 209 D HN 0.539 nan 8.370 nan 0.000 0.490 210 D N -0.369 120.034 120.400 0.006 0.000 2.423 210 D HA -0.009 4.867 4.640 0.393 0.000 0.255 210 D C 1.447 177.749 176.300 0.003 0.000 1.174 210 D CA -0.726 53.277 54.000 0.006 0.000 1.008 210 D CB 2.032 42.829 40.800 -0.005 0.000 1.101 210 D HN -0.117 nan 8.370 nan 0.000 0.516 211 L N 0.413 121.637 121.223 0.001 0.000 2.083 211 L HA -0.148 4.428 4.340 0.393 0.000 0.209 211 L C 2.083 178.935 176.870 -0.030 0.000 1.083 211 L CA 1.362 56.198 54.840 -0.007 0.000 0.752 211 L CB -0.997 41.044 42.059 -0.030 0.000 0.899 211 L HN 0.539 nan 8.230 nan 0.000 0.433 212 L N -1.048 120.147 121.223 -0.046 0.000 2.027 212 L HA -0.128 4.448 4.340 0.393 0.000 0.206 212 L C 2.496 179.342 176.870 -0.040 0.000 1.074 212 L CA 2.007 56.814 54.840 -0.055 0.000 0.745 212 L CB -0.890 41.126 42.059 -0.072 0.000 0.898 212 L HN 0.291 nan 8.230 nan 0.000 0.433 213 S N -0.214 115.468 115.700 -0.030 0.000 2.382 213 S HA -0.145 4.561 4.470 0.393 0.000 0.228 213 S C 2.098 176.690 174.600 -0.014 0.000 1.027 213 S CA 1.015 59.202 58.200 -0.022 0.000 0.991 213 S CB -0.576 62.615 63.200 -0.016 0.000 0.823 213 S HN 0.648 nan 8.310 nan 0.000 0.469 214 A N 1.445 124.261 122.820 -0.008 0.000 1.908 214 A HA -0.026 4.530 4.320 0.393 0.000 0.218 214 A C 2.064 179.648 177.584 0.001 0.000 1.181 214 A CA 1.186 53.224 52.037 0.002 0.000 0.627 214 A CB -0.669 18.339 19.000 0.014 0.000 0.818 214 A HN 0.473 nan 8.150 nan 0.000 0.445 215 L N -0.661 120.557 121.223 -0.008 0.000 2.217 215 L HA -0.048 4.528 4.340 0.393 0.000 0.211 215 L C 2.127 178.990 176.870 -0.011 0.000 1.107 215 L CA 0.673 55.507 54.840 -0.009 0.000 0.783 215 L CB -0.364 41.681 42.059 -0.023 0.000 0.919 215 L HN 0.363 nan 8.230 nan 0.000 0.442 216 I N -1.085 119.475 120.570 -0.016 0.000 2.830 216 I HA -0.149 4.257 4.170 0.393 0.000 0.263 216 I C 1.418 177.529 176.117 -0.010 0.000 1.230 216 I CA 0.793 62.084 61.300 -0.016 0.000 1.480 216 I CB -0.030 37.957 38.000 -0.023 0.000 1.095 216 I HN 0.122 nan 8.210 nan 0.000 0.455 217 S N -0.338 115.358 115.700 -0.006 0.000 2.578 217 S HA 0.209 4.915 4.470 0.393 0.000 0.231 217 S C 0.417 175.017 174.600 0.001 0.000 0.994 217 S CA -0.318 57.881 58.200 -0.003 0.000 0.956 217 S CB 0.450 63.648 63.200 -0.002 0.000 0.870 217 S HN -0.019 nan 8.310 nan 0.000 0.494 218 V N 4.166 124.082 119.914 0.002 0.000 2.614 218 V HA 0.284 4.640 4.120 0.393 0.000 0.291 218 V C 0.117 176.213 176.094 0.004 0.000 1.049 218 V CA 0.080 62.384 62.300 0.006 0.000 1.038 218 V CB 0.755 32.583 31.823 0.009 0.000 0.980 218 V HN 0.520 nan 8.190 nan 0.000 0.481 219 Q N 2.749 122.552 119.800 0.004 0.000 2.418 219 Q HA 0.743 5.319 4.340 0.393 0.000 0.282 219 Q C -1.634 174.368 176.000 0.003 0.000 1.044 219 Q CA -0.978 54.827 55.803 0.003 0.000 0.813 219 Q CB 2.965 31.704 28.738 0.002 0.000 1.428 219 Q HN 0.628 nan 8.270 nan 0.000 0.402 220 D N -0.479 119.922 120.400 0.002 0.000 2.552 220 D HA 0.227 5.103 4.640 0.393 0.000 0.239 220 D C -0.196 176.104 176.300 0.000 0.000 1.139 220 D CA -0.375 53.625 54.000 0.001 0.000 0.914 220 D CB 1.954 42.754 40.800 -0.000 0.000 1.461 220 D HN 0.450 nan 8.370 nan 0.000 0.462 221 D N -0.001 120.399 120.400 -0.000 0.000 2.106 221 D HA -0.145 4.731 4.640 0.393 0.000 0.194 221 D C 1.121 177.420 176.300 -0.000 0.000 0.988 221 D CA 1.473 55.473 54.000 -0.000 0.000 0.845 221 D CB 0.011 40.810 40.800 -0.001 0.000 0.990 221 D HN 0.617 nan 8.370 nan 0.000 0.448 222 D N -0.336 120.064 120.400 -0.001 0.000 2.338 222 D HA -0.043 4.833 4.640 0.393 0.000 0.208 222 D C 1.087 177.386 176.300 -0.001 0.000 0.997 222 D CA 0.241 54.241 54.000 -0.001 0.000 0.880 222 D CB -0.274 40.525 40.800 -0.001 0.000 0.980 222 D HN 0.196 nan 8.370 nan 0.000 0.509 223 D N 1.262 121.661 120.400 -0.002 0.000 2.269 223 D HA 0.055 4.931 4.640 0.393 0.000 0.208 223 D C 1.437 177.736 176.300 -0.001 0.000 0.963 223 D CA 1.234 55.232 54.000 -0.003 0.000 0.864 223 D CB 0.598 41.395 40.800 -0.006 0.000 0.936 223 D HN 0.361 nan 8.370 nan 0.000 0.505 224 G N 1.574 110.373 108.800 -0.000 0.000 2.553 224 G HA2 -0.265 3.931 3.960 0.393 0.000 0.242 224 G HA3 -0.265 3.931 3.960 0.393 0.000 0.242 224 G C -0.133 174.768 174.900 0.001 0.000 1.277 224 G CA 0.055 45.155 45.100 0.000 0.000 0.910 224 G HN 0.421 nan 8.290 nan 0.000 0.576 225 R N -1.269 119.231 120.500 0.001 0.000 2.905 225 R HA 0.767 5.343 4.340 0.393 0.000 0.260 225 R C -0.336 175.966 176.300 0.003 0.000 1.086 225 R CA -1.201 54.900 56.100 0.002 0.000 0.978 225 R CB 0.966 31.267 30.300 0.001 0.000 1.215 225 R HN 0.599 nan 8.270 nan 0.000 0.480 226 L N 2.221 123.446 121.223 0.004 0.000 2.410 226 L HA 0.185 4.761 4.340 0.393 0.000 0.273 226 L C 0.796 177.669 176.870 0.005 0.000 1.152 226 L CA -0.357 54.487 54.840 0.006 0.000 0.855 226 L CB 1.117 43.179 42.059 0.004 0.000 1.129 226 L HN 0.851 nan 8.230 nan 0.000 0.463 227 S N 2.231 117.936 115.700 0.008 0.000 2.686 227 S HA 0.469 5.175 4.470 0.393 0.000 0.270 227 S C 1.108 175.717 174.600 0.015 0.000 1.194 227 S CA -0.184 58.021 58.200 0.009 0.000 0.990 227 S CB 1.596 64.800 63.200 0.008 0.000 1.029 227 S HN 0.660 nan 8.310 nan 0.000 0.560 228 A N 0.890 123.722 122.820 0.019 0.000 1.865 228 A HA -0.115 4.441 4.320 0.393 0.000 0.217 228 A C 1.686 179.310 177.584 0.065 0.000 1.191 228 A CA 2.128 54.184 52.037 0.031 0.000 0.623 228 A CB -1.563 17.457 19.000 0.033 0.000 0.826 228 A HN 0.875 nan 8.150 nan 0.000 0.444 229 D N -0.330 120.118 120.400 0.082 0.000 2.117 229 D HA -0.108 4.768 4.640 0.393 0.000 0.197 229 D C 1.970 178.333 176.300 0.105 0.000 0.987 229 D CA 1.518 55.596 54.000 0.132 0.000 0.829 229 D CB -0.369 40.449 40.800 0.030 0.000 0.961 229 D HN 0.669 nan 8.370 nan 0.000 0.460 230 E N -0.193 120.039 120.200 0.054 0.000 2.077 230 E HA -0.138 4.448 4.350 0.393 0.000 0.193 230 E C 1.979 178.600 176.600 0.036 0.000 0.989 230 E CA 0.339 56.765 56.400 0.044 0.000 0.800 230 E CB -0.083 29.635 29.700 0.029 0.000 0.746 230 E HN 0.123 nan 8.360 nan 0.000 0.452 231 L N 1.286 122.523 121.223 0.023 0.000 2.017 231 L HA -0.165 4.411 4.340 0.393 0.000 0.208 231 L C 2.560 179.419 176.870 -0.017 0.000 1.073 231 L CA 2.410 57.249 54.840 -0.002 0.000 0.745 231 L CB -0.980 41.072 42.059 -0.010 0.000 0.894 231 L HN 0.206 nan 8.230 nan 0.000 0.432 232 T N -4.494 110.056 114.554 -0.006 0.000 2.833 232 T HA -0.163 4.423 4.350 0.393 0.000 0.269 232 T C 2.072 176.745 174.700 -0.046 0.000 1.054 232 T CA 1.470 63.537 62.100 -0.055 0.000 1.135 232 T CB -0.723 68.095 68.868 -0.083 0.000 0.869 232 T HN 0.311 nan 8.240 nan 0.000 0.466 233 S N 0.307 116.028 115.700 0.035 0.000 2.395 233 S HA 0.066 4.772 4.470 0.393 0.000 0.225 233 S C 1.985 176.583 174.600 -0.004 0.000 1.027 233 S CA 0.307 58.527 58.200 0.034 0.000 0.965 233 S CB -0.427 62.834 63.200 0.101 0.000 0.812 233 S HN 0.408 nan 8.310 nan 0.000 0.482 234 I N 2.239 122.810 120.570 0.000 0.000 2.179 234 I HA -0.138 4.268 4.170 0.393 0.000 0.242 234 I C 2.813 178.899 176.117 -0.052 0.000 1.088 234 I CA 1.489 62.783 61.300 -0.010 0.000 1.357 234 I CB -1.846 36.147 38.000 -0.012 0.000 1.051 234 I HN 0.323 nan 8.210 nan 0.000 0.409 235 A N 0.778 123.553 122.820 -0.076 0.000 1.908 235 A HA -0.227 4.329 4.320 0.393 0.000 0.218 235 A C 2.308 179.826 177.584 -0.110 0.000 1.181 235 A CA 1.612 53.586 52.037 -0.106 0.000 0.627 235 A CB -0.902 18.023 19.000 -0.124 0.000 0.818 235 A HN 0.383 nan 8.150 nan 0.000 0.445 236 L N -0.362 120.787 121.223 -0.124 0.000 1.994 236 L HA -0.085 4.491 4.340 0.393 0.000 0.208 236 L C 2.433 179.242 176.870 -0.102 0.000 1.071 236 L CA 2.284 57.029 54.840 -0.158 0.000 0.745 236 L CB -0.884 41.005 42.059 -0.284 0.000 0.892 236 L HN 0.189 nan 8.230 nan 0.000 0.431 237 V N -0.537 119.340 119.914 -0.061 0.000 2.343 237 V HA -0.270 4.086 4.120 0.393 0.000 0.247 237 V C 2.572 178.677 176.094 0.019 0.000 1.051 237 V CA 2.036 64.345 62.300 0.014 0.000 1.036 237 V CB -0.199 31.659 31.823 0.058 0.000 0.654 237 V HN 0.504 nan 8.190 nan 0.000 0.451 238 L N -0.811 120.397 121.223 -0.024 0.000 2.017 238 L HA -0.174 4.402 4.340 0.393 0.000 0.208 238 L C 2.484 179.345 176.870 -0.016 0.000 1.073 238 L CA 1.920 56.729 54.840 -0.052 0.000 0.745 238 L CB -0.658 41.307 42.059 -0.157 0.000 0.894 238 L HN 0.426 nan 8.230 nan 0.000 0.432 239 L N -0.841 120.364 121.223 -0.029 0.000 2.093 239 L HA -0.176 4.400 4.340 0.393 0.000 0.208 239 L C 2.153 179.102 176.870 0.131 0.000 1.085 239 L CA 1.634 56.468 54.840 -0.009 0.000 0.755 239 L CB -0.237 41.760 42.059 -0.104 0.000 0.904 239 L HN 0.050 nan 8.230 nan 0.000 0.435 240 L N -0.501 120.796 121.223 0.124 0.000 2.062 240 L HA 0.133 4.709 4.340 0.393 0.000 0.202 240 L C 2.535 179.480 176.870 0.126 0.000 1.079 240 L CA 1.822 56.791 54.840 0.216 0.000 0.755 240 L CB -1.125 41.044 42.059 0.183 0.000 0.913 240 L HN 0.221 nan 8.230 nan 0.000 0.445 241 A N -0.858 122.018 122.820 0.094 0.000 2.125 241 A HA -0.059 4.497 4.320 0.393 0.000 0.219 241 A C 2.171 179.793 177.584 0.065 0.000 1.156 241 A CA 1.480 53.556 52.037 0.065 0.000 0.671 241 A CB -1.184 17.869 19.000 0.088 0.000 0.794 241 A HN 0.498 nan 8.150 nan 0.000 0.459 242 G N -1.248 107.612 108.800 0.099 0.000 2.551 242 G HA2 0.099 4.295 3.960 0.393 0.000 0.216 242 G HA3 0.099 4.295 3.960 0.393 0.000 0.216 242 G C 1.236 176.236 174.900 0.166 0.000 1.137 242 G CA 1.011 46.186 45.100 0.125 0.000 0.798 242 G HN 0.731 nan 8.290 nan 0.000 0.536 243 F N 0.214 120.183 119.950 0.031 0.000 2.419 243 F HA 0.393 5.157 4.527 0.395 0.000 0.283 243 F C 2.167 177.982 175.800 0.025 0.000 1.044 243 F CA 0.517 58.527 58.000 0.016 0.000 1.376 243 F CB 0.034 39.034 39.000 -0.000 0.000 1.131 243 F HN -0.073 nan 8.300 nan 0.000 0.585 244 E N 1.753 121.313 120.200 -1.067 0.000 2.058 244 E HA -0.196 4.390 4.350 0.393 0.000 0.194 244 E C 2.439 178.873 176.600 -0.276 0.000 0.997 244 E CA 1.532 57.438 56.400 -0.823 0.000 0.801 244 E CB -0.850 28.471 29.700 -0.631 0.000 0.746 244 E HN 0.542 nan 8.360 nan 0.000 0.450 245 A N 0.917 123.654 122.820 -0.138 0.000 1.972 245 A HA -0.146 4.410 4.320 0.393 0.000 0.219 245 A C 2.458 180.053 177.584 0.019 0.000 1.169 245 A CA 1.796 53.819 52.037 -0.024 0.000 0.635 245 A CB -0.360 18.656 19.000 0.026 0.000 0.810 245 A HN 0.179 nan 8.150 nan 0.000 0.446 246 S N -0.505 115.210 115.700 0.025 0.000 2.387 246 S HA -0.079 4.627 4.470 0.393 0.000 0.226 246 S C 1.840 176.469 174.600 0.048 0.000 1.026 246 S CA 1.157 59.397 58.200 0.067 0.000 0.972 246 S CB -0.365 62.889 63.200 0.089 0.000 0.814 246 S HN 0.343 nan 8.310 nan 0.000 0.477 247 V N 2.017 121.936 119.914 0.009 0.000 2.332 247 V HA -0.180 4.176 4.120 0.393 0.000 0.248 247 V C 2.436 178.569 176.094 0.065 0.000 1.055 247 V CA 1.926 64.245 62.300 0.031 0.000 1.038 247 V CB -0.944 30.891 31.823 0.020 0.000 0.651 247 V HN 0.435 nan 8.190 nan 0.000 0.450 248 S N 0.086 115.821 115.700 0.057 0.000 2.368 248 S HA -0.190 4.516 4.470 0.393 0.000 0.225 248 S C 1.892 176.572 174.600 0.133 0.000 1.030 248 S CA 1.759 60.020 58.200 0.102 0.000 0.999 248 S CB -0.464 62.793 63.200 0.094 0.000 0.844 248 S HN 0.482 nan 8.310 nan 0.000 0.459 249 L N 2.107 123.399 121.223 0.115 0.000 2.013 249 L HA -0.091 4.485 4.340 0.393 0.000 0.212 249 L C 1.879 178.848 176.870 0.165 0.000 1.073 249 L CA 1.749 56.671 54.840 0.137 0.000 0.753 249 L CB -0.661 41.475 42.059 0.129 0.000 0.890 249 L HN 0.301 nan 8.230 nan 0.000 0.432 250 I N -0.590 120.066 120.570 0.143 0.000 2.163 250 I HA -0.154 4.252 4.170 0.393 0.000 0.240 250 I C 2.527 178.758 176.117 0.189 0.000 1.081 250 I CA 1.216 62.614 61.300 0.163 0.000 1.353 250 I CB -1.268 36.788 38.000 0.094 0.000 1.054 250 I HN 0.416 nan 8.210 nan 0.000 0.407 251 G N 1.438 110.332 108.800 0.157 0.000 2.453 251 G HA2 -0.188 4.008 3.960 0.393 0.000 0.215 251 G HA3 -0.188 4.008 3.960 0.393 0.000 0.215 251 G C 1.709 176.720 174.900 0.184 0.000 1.201 251 G CA 0.696 45.883 45.100 0.144 0.000 0.784 251 G HN 0.275 nan 8.290 nan 0.000 0.545 252 I N 1.359 122.059 120.570 0.216 0.000 2.127 252 I HA -0.159 4.247 4.170 0.393 0.000 0.241 252 I C 3.129 179.444 176.117 0.330 0.000 1.075 252 I CA 1.203 62.693 61.300 0.317 0.000 1.334 252 I CB -0.669 37.550 38.000 0.365 0.000 1.040 252 I HN 0.269 nan 8.210 nan 0.000 0.405 253 G N 0.072 109.036 108.800 0.274 0.000 2.442 253 G HA2 -0.250 3.946 3.960 0.393 0.000 0.219 253 G HA3 -0.250 3.946 3.960 0.393 0.000 0.219 253 G C 1.644 176.710 174.900 0.276 0.000 1.141 253 G CA 1.551 46.806 45.100 0.259 0.000 0.763 253 G HN 0.313 nan 8.290 nan 0.000 0.554 254 T N -0.380 114.357 114.554 0.306 0.000 2.737 254 T HA -0.124 4.462 4.350 0.393 0.000 0.265 254 T C 1.915 176.784 174.700 0.281 0.000 1.038 254 T CA 1.252 63.562 62.100 0.351 0.000 1.144 254 T CB -0.347 68.651 68.868 0.217 0.000 0.866 254 T HN 0.427 nan 8.240 nan 0.000 0.434 255 Y N 1.990 122.351 120.300 0.101 0.000 2.070 255 Y HA -0.164 4.612 4.550 0.376 0.000 0.280 255 Y C 2.063 177.982 175.900 0.031 0.000 1.148 255 Y CA 1.288 59.412 58.100 0.040 0.000 1.125 255 Y CB -0.571 37.886 38.460 -0.005 0.000 0.975 255 Y HN 0.077 nan 8.280 nan 0.000 0.492 256 L N -0.096 121.101 121.223 -0.044 0.000 1.971 256 L HA -0.314 4.263 4.340 0.393 0.000 0.215 256 L C 2.574 179.226 176.870 -0.363 0.000 1.072 256 L CA 1.922 56.590 54.840 -0.286 0.000 0.758 256 L CB -0.888 40.964 42.059 -0.345 0.000 0.889 256 L HN 0.369 nan 8.230 nan 0.000 0.433 257 L N -1.119 119.949 121.223 -0.258 0.000 2.046 257 L HA -0.257 4.319 4.340 0.393 0.000 0.208 257 L C 2.530 179.283 176.870 -0.194 0.000 1.077 257 L CA 0.719 55.412 54.840 -0.245 0.000 0.747 257 L CB -0.512 41.333 42.059 -0.357 0.000 0.896 257 L HN 0.223 nan 8.230 nan 0.000 0.432 258 L N -0.093 121.063 121.223 -0.112 0.000 2.079 258 L HA -0.192 4.384 4.340 0.393 0.000 0.210 258 L C 2.627 179.376 176.870 -0.202 0.000 1.081 258 L CA 2.376 57.168 54.840 -0.079 0.000 0.752 258 L CB -1.326 40.725 42.059 -0.012 0.000 0.896 258 L HN 0.475 nan 8.230 nan 0.000 0.433 259 T N -4.756 109.570 114.554 -0.379 0.000 3.107 259 T HA 0.044 4.630 4.350 0.393 0.000 0.249 259 T C 0.630 174.949 174.700 -0.635 0.000 1.096 259 T CA 0.078 61.875 62.100 -0.504 0.000 1.012 259 T CB -0.283 68.164 68.868 -0.700 0.000 0.977 259 T HN 0.255 nan 8.240 nan 0.000 0.527 260 H N 1.503 120.439 119.070 -0.222 0.000 2.380 260 H HA 0.255 5.043 4.556 0.388 0.000 0.231 260 H C -2.009 173.254 175.328 -0.108 0.000 1.415 260 H CA -1.844 54.117 56.048 -0.145 0.000 1.433 260 H CB 1.570 31.238 29.762 -0.157 0.000 1.544 260 H HN 0.183 nan 8.280 nan 0.000 0.503 261 P HA -0.222 nan 4.420 nan 0.000 0.216 261 P C 1.030 178.327 177.300 -0.005 0.000 1.153 261 P CA 1.326 64.407 63.100 -0.032 0.000 0.858 261 P CB 0.446 32.127 31.700 -0.032 0.000 0.789 262 D N 0.191 120.607 120.400 0.026 0.000 2.172 262 D HA -0.219 4.657 4.640 0.393 0.000 0.196 262 D C 1.820 178.137 176.300 0.027 0.000 0.999 262 D CA 1.182 55.200 54.000 0.029 0.000 0.856 262 D CB -0.675 40.152 40.800 0.045 0.000 0.934 262 D HN 0.281 nan 8.370 nan 0.000 0.453 263 Q N -0.114 119.723 119.800 0.062 0.000 2.212 263 Q HA 0.031 4.607 4.340 0.393 0.000 0.199 263 Q C 2.448 178.450 176.000 0.003 0.000 0.950 263 Q CA 0.086 55.932 55.803 0.071 0.000 0.863 263 Q CB -0.365 28.523 28.738 0.251 0.000 0.944 263 Q HN 0.279 nan 8.270 nan 0.000 0.465 264 L N 1.243 122.431 121.223 -0.057 0.000 2.046 264 L HA -0.018 4.558 4.340 0.393 0.000 0.208 264 L C 2.131 178.937 176.870 -0.107 0.000 1.077 264 L CA 2.010 56.745 54.840 -0.175 0.000 0.747 264 L CB -1.040 40.874 42.059 -0.242 0.000 0.896 264 L HN 0.106 nan 8.230 nan 0.000 0.432 265 A N -0.434 122.354 122.820 -0.053 0.000 1.908 265 A HA -0.210 4.346 4.320 0.393 0.000 0.218 265 A C 2.242 179.814 177.584 -0.020 0.000 1.181 265 A CA 1.963 53.983 52.037 -0.027 0.000 0.627 265 A CB -1.064 17.928 19.000 -0.014 0.000 0.818 265 A HN 0.523 nan 8.150 nan 0.000 0.445 266 L N 0.083 121.294 121.223 -0.020 0.000 1.994 266 L HA -0.116 4.460 4.340 0.393 0.000 0.208 266 L C 2.326 179.188 176.870 -0.013 0.000 1.071 266 L CA 2.243 57.074 54.840 -0.015 0.000 0.745 266 L CB -0.885 41.163 42.059 -0.018 0.000 0.892 266 L HN 0.131 nan 8.230 nan 0.000 0.431 267 V N 0.348 120.249 119.914 -0.022 0.000 2.392 267 V HA -0.288 4.068 4.120 0.393 0.000 0.249 267 V C 2.859 178.954 176.094 0.000 0.000 1.059 267 V CA 2.176 64.468 62.300 -0.013 0.000 1.051 267 V CB -0.842 30.957 31.823 -0.040 0.000 0.658 267 V HN 0.571 nan 8.190 nan 0.000 0.455 268 R N -0.199 120.293 120.500 -0.014 0.000 2.115 268 R HA -0.102 4.474 4.340 0.393 0.000 0.230 268 R C 2.147 178.459 176.300 0.020 0.000 1.111 268 R CA 1.480 57.589 56.100 0.014 0.000 0.976 268 R CB -0.223 30.081 30.300 0.007 0.000 0.870 268 R HN 0.514 nan 8.270 nan 0.000 0.445 269 A N 0.092 122.918 122.820 0.010 0.000 1.871 269 A HA -0.018 4.538 4.320 0.393 0.000 0.211 269 A C 0.526 178.118 177.584 0.014 0.000 1.207 269 A CA 0.624 52.668 52.037 0.012 0.000 0.620 269 A CB -0.027 18.976 19.000 0.006 0.000 0.860 269 A HN 0.264 nan 8.150 nan 0.000 0.450 270 D N -0.845 119.562 120.400 0.012 0.000 2.317 270 D HA 0.409 5.285 4.640 0.393 0.000 0.234 270 D C -2.005 174.309 176.300 0.023 0.000 1.112 270 D CA -2.061 51.948 54.000 0.014 0.000 0.840 270 D CB 1.593 42.397 40.800 0.008 0.000 1.078 270 D HN -0.037 nan 8.370 nan 0.000 0.486 271 P HA -0.033 nan 4.420 nan 0.000 0.217 271 P C 1.006 178.330 177.300 0.040 0.000 1.154 271 P CA 0.649 63.773 63.100 0.040 0.000 0.841 271 P CB 0.335 32.057 31.700 0.037 0.000 0.788 272 S N -0.392 115.327 115.700 0.032 0.000 2.537 272 S HA -0.023 4.683 4.470 0.393 0.000 0.240 272 S C 1.794 176.412 174.600 0.030 0.000 0.981 272 S CA 0.996 59.215 58.200 0.031 0.000 0.948 272 S CB -0.805 62.409 63.200 0.023 0.000 0.759 272 S HN 0.147 nan 8.310 nan 0.000 0.531 273 A N 0.585 123.421 122.820 0.027 0.000 2.178 273 A HA 0.283 4.839 4.320 0.393 0.000 0.211 273 A C 1.821 179.425 177.584 0.033 0.000 1.157 273 A CA 0.143 52.192 52.037 0.020 0.000 0.780 273 A CB -0.247 18.757 19.000 0.007 0.000 0.828 273 A HN 0.411 nan 8.150 nan 0.000 0.476 274 L N 0.331 121.585 121.223 0.053 0.000 2.109 274 L HA 0.072 4.648 4.340 0.393 0.000 0.207 274 L C -0.940 175.983 176.870 0.088 0.000 1.086 274 L CA 1.797 56.684 54.840 0.078 0.000 0.760 274 L CB -0.857 41.261 42.059 0.098 0.000 0.910 274 L HN 0.111 nan 8.230 nan 0.000 0.437 275 P HA -0.132 nan 4.420 nan 0.000 0.215 275 P C 1.113 178.468 177.300 0.092 0.000 1.153 275 P CA 1.462 64.615 63.100 0.090 0.000 0.853 275 P CB 0.009 31.754 31.700 0.074 0.000 0.788 276 N N -0.939 117.799 118.700 0.064 0.000 2.300 276 N HA -0.050 4.926 4.740 0.393 0.000 0.179 276 N C 1.581 177.106 175.510 0.025 0.000 1.016 276 N CA 0.958 54.037 53.050 0.048 0.000 0.876 276 N CB -0.641 37.857 38.487 0.018 0.000 0.979 276 N HN -0.093 nan 8.380 nan 0.000 0.432 277 A N -0.138 122.701 122.820 0.032 0.000 1.933 277 A HA -0.079 4.477 4.320 0.393 0.000 0.218 277 A C 2.237 179.881 177.584 0.101 0.000 1.175 277 A CA 1.373 53.433 52.037 0.038 0.000 0.628 277 A CB -0.809 18.239 19.000 0.079 0.000 0.814 277 A HN 0.156 nan 8.150 nan 0.000 0.444 278 V N 0.304 120.293 119.914 0.126 0.000 2.407 278 V HA -0.211 4.145 4.120 0.393 0.000 0.248 278 V C 2.493 178.666 176.094 0.131 0.000 1.055 278 V CA 2.045 64.440 62.300 0.157 0.000 1.049 278 V CB -0.671 31.257 31.823 0.175 0.000 0.662 278 V HN 0.530 nan 8.190 nan 0.000 0.455 279 E N -0.006 120.261 120.200 0.111 0.000 2.072 279 E HA -0.218 4.368 4.350 0.393 0.000 0.190 279 E C 2.239 178.792 176.600 -0.078 0.000 0.982 279 E CA 1.186 57.639 56.400 0.088 0.000 0.803 279 E CB -0.099 29.706 29.700 0.175 0.000 0.755 279 E HN 0.631 nan 8.360 nan 0.000 0.453 280 E N 1.076 121.224 120.200 -0.086 0.000 2.204 280 E HA -0.078 4.508 4.350 0.393 0.000 0.194 280 E C 1.960 178.546 176.600 -0.024 0.000 0.989 280 E CA 0.493 56.776 56.400 -0.195 0.000 0.824 280 E CB -0.242 29.186 29.700 -0.453 0.000 0.756 280 E HN 0.222 nan 8.360 nan 0.000 0.477 281 I N -0.063 120.589 120.570 0.137 0.000 2.202 281 I HA -0.267 4.139 4.170 0.393 0.000 0.242 281 I C 2.162 178.362 176.117 0.137 0.000 1.091 281 I CA 0.862 62.335 61.300 0.288 0.000 1.368 281 I CB -0.200 37.961 38.000 0.267 0.000 1.058 281 I HN 0.162 nan 8.210 nan 0.000 0.410 282 L N 0.070 121.277 121.223 -0.027 0.000 2.017 282 L HA -0.218 4.358 4.340 0.393 0.000 0.208 282 L C 2.795 179.515 176.870 -0.249 0.000 1.073 282 L CA 1.312 56.051 54.840 -0.168 0.000 0.745 282 L CB -0.628 41.236 42.059 -0.324 0.000 0.894 282 L HN 0.215 nan 8.230 nan 0.000 0.432 283 R N -0.561 119.701 120.500 -0.397 0.000 2.070 283 R HA -0.240 4.336 4.340 0.393 0.000 0.233 283 R C 2.441 178.624 176.300 -0.195 0.000 1.137 283 R CA 1.948 57.807 56.100 -0.403 0.000 0.945 283 R CB -0.560 29.453 30.300 -0.477 0.000 0.845 283 R HN 0.296 nan 8.270 nan 0.000 0.430 284 Y N 0.188 120.369 120.300 -0.198 0.000 2.145 284 Y HA -0.072 4.706 4.550 0.381 0.000 0.286 284 Y C 0.618 176.456 175.900 -0.103 0.000 1.145 284 Y CA 1.252 59.272 58.100 -0.133 0.000 1.148 284 Y CB 0.353 38.874 38.460 0.101 0.000 0.981 284 Y HN 0.016 nan 8.280 nan 0.000 0.507 285 I N 0.948 121.570 120.570 0.086 0.000 2.698 285 I HA 0.282 4.688 4.170 0.393 0.000 0.276 285 I C -0.538 175.669 176.117 0.150 0.000 1.166 285 I CA -0.706 60.689 61.300 0.159 0.000 1.101 285 I CB 0.976 39.131 38.000 0.258 0.000 1.305 285 I HN -0.003 nan 8.210 nan 0.000 0.526 286 A N 6.429 129.313 122.820 0.106 0.000 2.491 286 A HA 0.340 4.896 4.320 0.393 0.000 0.261 286 A C -1.687 175.941 177.584 0.074 0.000 1.101 286 A CA -0.778 51.285 52.037 0.042 0.000 0.772 286 A CB 0.015 19.027 19.000 0.021 0.000 1.043 286 A HN 0.406 nan 8.150 nan 0.000 0.501 287 P HA -0.071 nan 4.420 nan 0.000 0.215 287 P C -1.797 175.522 177.300 0.031 0.000 1.157 287 P CA 1.174 64.305 63.100 0.053 0.000 0.868 287 P CB -0.670 31.049 31.700 0.032 0.000 0.788 288 P HA 0.048 nan 4.420 nan 0.000 0.237 288 P C 0.557 177.861 177.300 0.006 0.000 1.788 288 P CA 0.324 63.427 63.100 0.004 0.000 1.061 288 P CB 0.130 31.828 31.700 -0.004 0.000 1.967 289 E N 2.085 122.294 120.200 0.014 0.000 2.136 289 E HA -0.188 4.398 4.350 0.393 0.000 0.202 289 E C 0.603 177.191 176.600 -0.019 0.000 1.019 289 E CA 1.800 58.211 56.400 0.019 0.000 0.819 289 E CB -0.006 29.688 29.700 -0.009 0.000 0.739 289 E HN 0.463 nan 8.360 nan 0.000 0.458 290 T N -3.009 111.524 114.554 -0.035 0.000 2.900 290 T HA 0.597 5.183 4.350 0.393 0.000 0.303 290 T C -0.509 174.169 174.700 -0.036 0.000 1.142 290 T CA -0.483 61.584 62.100 -0.055 0.000 1.007 290 T CB 1.946 70.761 68.868 -0.088 0.000 1.156 290 T HN 0.059 nan 8.240 nan 0.000 0.490 291 T N -0.392 114.140 114.554 -0.037 0.000 2.893 291 T HA 0.716 5.302 4.350 0.393 0.000 0.291 291 T C -0.477 174.195 174.700 -0.048 0.000 1.028 291 T CA -0.807 61.277 62.100 -0.026 0.000 0.995 291 T CB 1.640 70.501 68.868 -0.012 0.000 1.051 291 T HN 0.727 nan 8.240 nan 0.000 0.470 292 T N 3.007 117.524 114.554 -0.062 0.000 2.823 292 T HA 0.727 5.313 4.350 0.393 0.000 0.279 292 T C -0.343 174.248 174.700 -0.181 0.000 0.998 292 T CA -1.006 60.996 62.100 -0.163 0.000 0.994 292 T CB 0.969 69.670 68.868 -0.279 0.000 0.960 292 T HN 0.436 nan 8.240 nan 0.000 0.448 293 R N 1.236 121.621 120.500 -0.191 0.000 2.808 293 R HA 0.561 5.137 4.340 0.393 0.000 0.272 293 R C -1.656 174.623 176.300 -0.035 0.000 0.995 293 R CA -0.924 55.139 56.100 -0.061 0.000 0.917 293 R CB 2.157 32.456 30.300 -0.002 0.000 1.217 293 R HN 0.684 nan 8.270 nan 0.000 0.471 294 F N 0.400 120.343 119.950 -0.012 0.000 2.493 294 F HA 0.557 5.320 4.527 0.392 0.000 0.329 294 F C -0.317 175.514 175.800 0.052 0.000 1.126 294 F CA -0.698 57.339 58.000 0.062 0.000 0.937 294 F CB 1.734 40.927 39.000 0.321 0.000 1.146 294 F HN 0.661 nan 8.300 nan 0.000 0.442 295 A N 4.990 127.499 122.820 -0.519 0.000 2.544 295 A HA 0.485 5.041 4.320 0.393 0.000 0.301 295 A C 0.959 178.233 177.584 -0.516 0.000 1.368 295 A CA 0.382 52.163 52.037 -0.427 0.000 1.045 295 A CB -0.362 18.385 19.000 -0.422 0.000 1.129 295 A HN 1.141 nan 8.150 nan 0.000 0.540 296 A N 2.692 125.393 122.820 -0.198 0.000 2.066 296 A HA 0.127 4.683 4.320 0.393 0.000 0.218 296 A C 0.800 178.189 177.584 -0.325 0.000 1.157 296 A CA 1.050 52.993 52.037 -0.157 0.000 0.670 296 A CB -0.008 19.081 19.000 0.148 0.000 0.804 296 A HN 0.776 nan 8.150 nan 0.000 0.453 297 E N -1.217 118.809 120.200 -0.291 0.000 2.408 297 E HA 0.320 4.906 4.350 0.393 0.000 0.275 297 E C -1.149 175.280 176.600 -0.285 0.000 0.935 297 E CA -0.835 55.396 56.400 -0.282 0.000 0.775 297 E CB 1.258 30.866 29.700 -0.153 0.000 1.277 297 E HN 0.347 nan 8.360 nan 0.000 0.455 298 E N 1.490 121.535 120.200 -0.259 0.000 2.415 298 E HA 0.146 4.732 4.350 0.393 0.000 0.260 298 E C -1.094 175.386 176.600 -0.200 0.000 1.016 298 E CA -0.070 56.189 56.400 -0.235 0.000 0.924 298 E CB 0.628 30.215 29.700 -0.188 0.000 0.961 298 E HN 0.137 nan 8.360 nan 0.000 0.459 299 V N 4.327 124.105 119.914 -0.227 0.000 2.815 299 V HA 0.274 4.630 4.120 0.393 0.000 0.314 299 V C -0.331 175.637 176.094 -0.211 0.000 1.064 299 V CA -0.716 61.467 62.300 -0.195 0.000 0.952 299 V CB 1.818 33.523 31.823 -0.197 0.000 1.020 299 V HN 0.762 nan 8.190 nan 0.000 0.439 300 E N 3.641 123.744 120.200 -0.162 0.000 2.145 300 E HA 0.437 5.023 4.350 0.393 0.000 0.262 300 E C -1.520 175.000 176.600 -0.134 0.000 0.883 300 E CA -0.579 55.728 56.400 -0.155 0.000 0.748 300 E CB 0.999 30.631 29.700 -0.113 0.000 1.140 300 E HN 0.469 nan 8.360 nan 0.000 0.417 301 I N 3.928 124.403 120.570 -0.157 0.000 2.355 301 I HA 0.294 4.700 4.170 0.393 0.000 0.288 301 I C 0.867 176.935 176.117 -0.082 0.000 0.999 301 I CA -0.382 60.849 61.300 -0.114 0.000 1.163 301 I CB 0.581 38.505 38.000 -0.127 0.000 1.316 301 I HN 0.873 nan 8.210 nan 0.000 0.454 302 G N 5.004 113.774 108.800 -0.052 0.000 2.372 302 G HA2 -0.078 4.118 3.960 0.393 0.000 0.297 302 G HA3 -0.078 4.118 3.960 0.393 0.000 0.297 302 G C 1.113 175.996 174.900 -0.029 0.000 1.005 302 G CA 0.842 45.925 45.100 -0.028 0.000 1.173 302 G HN 1.551 nan 8.290 nan 0.000 0.511 303 G N -2.680 106.097 108.800 -0.039 0.000 2.257 303 G HA2 -0.138 4.058 3.960 0.393 0.000 0.267 303 G HA3 -0.138 4.058 3.960 0.393 0.000 0.267 303 G C 0.597 175.466 174.900 -0.051 0.000 0.984 303 G CA 0.853 45.931 45.100 -0.037 0.000 0.626 303 G HN 1.784 nan 8.290 nan 0.000 0.540 304 V N 1.188 121.058 119.914 -0.074 0.000 2.439 304 V HA 0.715 5.071 4.120 0.393 0.000 0.282 304 V C 0.735 176.708 176.094 -0.201 0.000 1.039 304 V CA -0.288 61.946 62.300 -0.111 0.000 0.913 304 V CB 1.539 33.303 31.823 -0.098 0.000 0.983 304 V HN 1.046 nan 8.190 nan 0.000 0.460 305 A N 6.197 128.893 122.820 -0.206 0.000 2.343 305 A HA 0.655 5.211 4.320 0.393 0.000 0.305 305 A C -0.400 176.928 177.584 -0.427 0.000 1.308 305 A CA -0.268 51.620 52.037 -0.250 0.000 0.949 305 A CB -0.395 18.511 19.000 -0.157 0.000 1.148 305 A HN 0.702 nan 8.150 nan 0.000 0.545 306 I N 5.378 125.617 120.570 -0.551 0.000 2.322 306 I HA 0.230 4.636 4.170 0.393 0.000 0.292 306 I C -2.001 173.834 176.117 -0.470 0.000 1.060 306 I CA -1.633 59.173 61.300 -0.824 0.000 1.309 306 I CB 1.012 38.513 38.000 -0.832 0.000 1.415 306 I HN 0.414 nan 8.210 nan 0.000 0.492 307 P HA -0.054 nan 4.420 nan 0.000 0.267 307 P C -0.584 176.582 177.300 -0.224 0.000 1.201 307 P CA -0.285 62.715 63.100 -0.167 0.000 0.775 307 P CB 0.392 32.092 31.700 -0.001 0.000 0.854 308 Q N 1.777 121.424 119.800 -0.256 0.000 2.392 308 Q HA -0.013 4.563 4.340 0.393 0.000 0.262 308 Q C -0.477 175.288 176.000 -0.392 0.000 1.003 308 Q CA 0.015 55.551 55.803 -0.444 0.000 0.888 308 Q CB -0.068 28.329 28.738 -0.568 0.000 1.260 308 Q HN 0.397 nan 8.270 nan 0.000 0.435 309 Y N -0.216 119.796 120.300 -0.481 0.000 4.366 309 Y HA -0.256 4.530 4.550 0.393 0.000 0.236 309 Y C -0.172 175.339 175.900 -0.649 0.000 1.142 309 Y CA 0.748 58.443 58.100 -0.675 0.000 2.024 309 Y CB -2.153 36.199 38.460 -0.180 0.000 1.621 309 Y HN 0.374 nan 8.280 nan 0.000 0.694 310 S N -0.567 114.857 115.700 -0.461 0.000 2.672 310 S HA 0.623 5.329 4.470 0.393 0.000 0.276 310 S C 0.606 175.104 174.600 -0.169 0.000 1.207 310 S CA -0.528 57.588 58.200 -0.141 0.000 1.002 310 S CB 1.443 64.689 63.200 0.077 0.000 0.998 310 S HN 0.180 nan 8.310 nan 0.000 0.542 311 T N 2.341 116.952 114.554 0.095 0.000 2.753 311 T HA 0.411 4.997 4.350 0.393 0.000 0.297 311 T C -0.555 174.206 174.700 0.102 0.000 0.981 311 T CA -0.363 61.801 62.100 0.106 0.000 0.956 311 T CB 0.369 69.313 68.868 0.126 0.000 0.936 311 T HN 0.295 nan 8.240 nan 0.000 0.463 312 V N 5.939 125.870 119.914 0.028 0.000 2.394 312 V HA 0.426 4.782 4.120 0.393 0.000 0.282 312 V C -0.046 176.044 176.094 -0.007 0.000 1.031 312 V CA -0.811 61.520 62.300 0.051 0.000 0.881 312 V CB 1.218 33.036 31.823 -0.008 0.000 0.982 312 V HN 0.738 nan 8.190 nan 0.000 0.451 313 L N 5.506 126.737 121.223 0.013 0.000 2.276 313 L HA 0.478 5.054 4.340 0.393 0.000 0.286 313 L C -0.423 176.427 176.870 -0.033 0.000 1.024 313 L CA -0.633 54.188 54.840 -0.032 0.000 0.826 313 L CB 1.743 43.770 42.059 -0.053 0.000 1.211 313 L HN 0.376 nan 8.230 nan 0.000 0.422 314 V N 3.479 123.366 119.914 -0.044 0.000 2.339 314 V HA 0.215 4.571 4.120 0.393 0.000 0.261 314 V C 0.918 176.969 176.094 -0.071 0.000 1.058 314 V CA -0.360 61.911 62.300 -0.049 0.000 0.897 314 V CB 1.165 32.964 31.823 -0.040 0.000 1.052 314 V HN 0.837 nan 8.190 nan 0.000 0.480 315 A N 4.503 127.259 122.820 -0.108 0.000 2.906 315 A HA 0.215 4.771 4.320 0.393 0.000 0.289 315 A C 1.321 178.819 177.584 -0.143 0.000 1.675 315 A CA -0.330 51.602 52.037 -0.176 0.000 1.372 315 A CB -0.712 18.068 19.000 -0.366 0.000 1.091 315 A HN 0.850 nan 8.150 nan 0.000 0.579 316 N N 2.143 120.801 118.700 -0.071 0.000 2.060 316 N HA -0.194 4.782 4.740 0.393 0.000 0.195 316 N C 1.948 177.455 175.510 -0.005 0.000 1.028 316 N CA 2.173 55.209 53.050 -0.024 0.000 0.861 316 N CB -0.381 38.106 38.487 -0.000 0.000 1.029 316 N HN 0.638 nan 8.380 nan 0.000 0.428 317 G N 0.116 108.923 108.800 0.011 0.000 2.469 317 G HA2 -0.222 3.974 3.960 0.393 0.000 0.219 317 G HA3 -0.222 3.974 3.960 0.393 0.000 0.219 317 G C 1.596 176.564 174.900 0.112 0.000 1.150 317 G CA 1.298 46.473 45.100 0.125 0.000 0.763 317 G HN 0.492 nan 8.290 nan 0.000 0.561 318 A N 1.119 123.865 122.820 -0.123 0.000 1.898 318 A HA 0.308 4.864 4.320 0.393 0.000 0.216 318 A C 2.827 180.404 177.584 -0.012 0.000 1.181 318 A CA 2.185 54.117 52.037 -0.175 0.000 0.620 318 A CB -0.805 17.810 19.000 -0.642 0.000 0.819 318 A HN 0.852 nan 8.150 nan 0.000 0.442 319 A N 0.305 123.129 122.820 0.005 0.000 1.978 319 A HA -0.227 4.329 4.320 0.393 0.000 0.220 319 A C 1.803 179.569 177.584 0.303 0.000 1.170 319 A CA 1.757 53.882 52.037 0.146 0.000 0.636 319 A CB -0.899 18.142 19.000 0.068 0.000 0.810 319 A HN 0.726 nan 8.150 nan 0.000 0.448 320 N N -0.892 117.882 118.700 0.123 0.000 2.381 320 N HA -0.073 4.903 4.740 0.393 0.000 0.182 320 N C 1.012 176.392 175.510 -0.216 0.000 1.025 320 N CA 0.502 53.493 53.050 -0.099 0.000 0.888 320 N CB 0.033 38.383 38.487 -0.228 0.000 0.965 320 N HN 0.203 nan 8.380 nan 0.000 0.438 321 R N 0.852 121.310 120.500 -0.069 0.000 2.515 321 R HA 0.101 4.677 4.340 0.393 0.000 0.294 321 R C -0.714 175.603 176.300 0.028 0.000 1.021 321 R CA -0.071 55.959 56.100 -0.118 0.000 1.081 321 R CB -0.502 29.674 30.300 -0.208 0.000 1.263 321 R HN 0.184 nan 8.270 nan 0.000 0.557 322 D N 2.259 122.777 120.400 0.197 0.000 2.344 322 D HA 0.062 4.938 4.640 0.393 0.000 0.253 322 D C -1.104 175.261 176.300 0.109 0.000 1.255 322 D CA -1.882 52.218 54.000 0.167 0.000 0.894 322 D CB 1.279 42.225 40.800 0.242 0.000 1.067 322 D HN -0.041 nan 8.370 nan 0.000 0.492 323 P HA -0.197 nan 4.420 nan 0.000 0.218 323 P C 0.770 178.053 177.300 -0.029 0.000 1.146 323 P CA 0.922 64.024 63.100 0.002 0.000 0.813 323 P CB 0.043 31.746 31.700 0.005 0.000 0.778 324 S N -2.199 113.479 115.700 -0.037 0.000 2.603 324 S HA 0.017 4.723 4.470 0.393 0.000 0.220 324 S C 1.862 176.351 174.600 -0.185 0.000 0.967 324 S CA 0.305 58.458 58.200 -0.078 0.000 0.920 324 S CB -0.208 62.968 63.200 -0.040 0.000 0.773 324 S HN 0.093 nan 8.310 nan 0.000 0.529 325 Q N 0.168 119.794 119.800 -0.289 0.000 2.384 325 Q HA 0.429 5.005 4.340 0.393 0.000 0.264 325 Q C -0.924 174.554 176.000 -0.870 0.000 0.825 325 Q CA 0.345 55.741 55.803 -0.678 0.000 0.984 325 Q CB 0.576 28.673 28.738 -1.069 0.000 1.183 325 Q HN 0.492 nan 8.270 nan 0.000 0.537 326 F N 1.843 121.687 119.950 -0.176 0.000 2.610 326 F HA 0.508 5.280 4.527 0.409 0.000 0.355 326 F C -2.246 173.483 175.800 -0.117 0.000 1.140 326 F CA -2.667 55.252 58.000 -0.136 0.000 1.037 326 F CB 1.713 40.641 39.000 -0.121 0.000 1.287 326 F HN -0.131 nan 8.300 nan 0.000 0.457 327 P HA -0.015 nan 4.420 nan 0.000 0.261 327 P C -0.126 177.174 177.300 -0.000 0.000 1.183 327 P CA 0.562 63.657 63.100 -0.007 0.000 0.761 327 P CB 0.388 32.074 31.700 -0.023 0.000 0.785 328 D N 4.489 124.882 120.400 -0.011 0.000 2.904 328 D HA -0.142 4.734 4.640 0.393 0.000 0.231 328 D C -1.165 175.103 176.300 -0.053 0.000 1.185 328 D CA 0.215 54.209 54.000 -0.010 0.000 0.783 328 D CB -0.412 40.395 40.800 0.011 0.000 0.961 328 D HN 0.304 nan 8.370 nan 0.000 0.409 329 P HA -0.169 nan 4.420 nan 0.000 0.229 329 P C 0.642 177.800 177.300 -0.237 0.000 1.150 329 P CA 1.073 64.028 63.100 -0.241 0.000 0.765 329 P CB 0.052 31.536 31.700 -0.360 0.000 0.783 330 H N -1.621 117.509 119.070 0.099 0.000 2.586 330 H HA 0.207 4.997 4.556 0.390 0.000 0.273 330 H C 0.944 176.403 175.328 0.217 0.000 0.997 330 H CA -0.121 56.048 56.048 0.202 0.000 1.177 330 H CB 0.410 30.230 29.762 0.097 0.000 1.471 330 H HN 0.128 nan 8.280 nan 0.000 0.538 331 R N 1.262 121.834 120.500 0.120 0.000 2.196 331 R HA 0.056 4.632 4.340 0.393 0.000 0.340 331 R C -0.944 175.180 176.300 -0.294 0.000 1.043 331 R CA -0.675 55.398 56.100 -0.044 0.000 0.883 331 R CB -0.067 30.209 30.300 -0.041 0.000 1.078 331 R HN -0.056 nan 8.270 nan 0.000 0.462 332 F N 4.820 124.316 119.950 -0.756 0.000 2.506 332 F HA 0.064 4.643 4.527 0.088 0.000 0.369 332 F C -0.486 174.984 175.800 -0.549 0.000 1.114 332 F CA 0.141 57.538 58.000 -1.005 0.000 1.121 332 F CB 0.282 38.472 39.000 -1.349 0.000 1.104 332 F HN 0.423 nan 8.300 nan 0.000 0.564 333 D N 5.227 125.110 120.400 -0.863 0.000 2.593 333 D HA 0.209 5.085 4.640 0.393 0.000 0.251 333 D C 0.387 176.301 176.300 -0.642 0.000 1.140 333 D CA -0.446 53.202 54.000 -0.587 0.000 0.855 333 D CB 1.997 42.610 40.800 -0.313 0.000 1.267 333 D HN 0.335 nan 8.370 nan 0.000 0.532 334 V N 2.968 122.567 119.914 -0.526 0.000 3.217 334 V HA -0.088 4.268 4.120 0.393 0.000 0.264 334 V C 2.068 178.045 176.094 -0.195 0.000 1.135 334 V CA 2.160 64.248 62.300 -0.353 0.000 1.142 334 V CB -0.472 31.236 31.823 -0.192 0.000 0.754 334 V HN 0.762 nan 8.190 nan 0.000 0.484 335 T N -2.342 112.111 114.554 -0.170 0.000 3.037 335 T HA 0.075 4.661 4.350 0.393 0.000 0.251 335 T C 1.131 175.780 174.700 -0.086 0.000 1.079 335 T CA -0.218 61.822 62.100 -0.100 0.000 1.067 335 T CB 0.078 68.899 68.868 -0.078 0.000 0.948 335 T HN 0.419 nan 8.240 nan 0.000 0.496 336 R N 1.886 122.316 120.500 -0.118 0.000 2.817 336 R HA -0.012 4.564 4.340 0.393 0.000 0.264 336 R C -0.767 175.519 176.300 -0.023 0.000 1.009 336 R CA 0.042 56.097 56.100 -0.075 0.000 1.133 336 R CB -0.017 30.221 30.300 -0.103 0.000 1.013 336 R HN 0.069 nan 8.270 nan 0.000 0.453 337 D N 1.294 121.704 120.400 0.018 0.000 2.365 337 D HA 0.026 4.902 4.640 0.393 0.000 0.237 337 D C 0.541 176.926 176.300 0.142 0.000 1.190 337 D CA -0.047 53.986 54.000 0.055 0.000 0.867 337 D CB 1.198 42.015 40.800 0.029 0.000 1.050 337 D HN 0.589 nan 8.370 nan 0.000 0.491 338 T N 0.862 115.516 114.554 0.167 0.000 3.107 338 T HA 0.141 4.727 4.350 0.393 0.000 0.249 338 T C 1.048 176.006 174.700 0.429 0.000 1.096 338 T CA -0.357 61.917 62.100 0.290 0.000 1.012 338 T CB -0.035 68.961 68.868 0.213 0.000 0.977 338 T HN 0.193 nan 8.240 nan 0.000 0.527 339 R N 1.063 121.721 120.500 0.263 0.000 2.504 339 R HA 0.350 4.926 4.340 0.393 0.000 0.291 339 R C 1.416 177.846 176.300 0.217 0.000 0.974 339 R CA 1.317 57.531 56.100 0.191 0.000 1.077 339 R CB -0.165 30.192 30.300 0.094 0.000 0.926 339 R HN 0.595 nan 8.270 nan 0.000 0.407 340 G N 1.794 110.713 108.800 0.199 0.000 2.159 340 G HA2 -0.249 3.947 3.960 0.393 0.000 0.227 340 G HA3 -0.249 3.947 3.960 0.393 0.000 0.227 340 G C 0.056 175.263 174.900 0.512 0.000 0.986 340 G CA 0.213 45.480 45.100 0.278 0.000 0.651 340 G HN 0.921 nan 8.290 nan 0.000 0.523 341 H N -0.103 119.261 119.070 0.491 0.000 2.707 341 H HA 0.469 5.274 4.556 0.415 0.000 0.359 341 H C 0.747 176.255 175.328 0.300 0.000 1.113 341 H CA -0.197 56.102 56.048 0.419 0.000 1.422 341 H CB 0.853 30.692 29.762 0.128 0.000 1.443 341 H HN 0.152 nan 8.280 nan 0.000 0.591 342 L N 2.681 124.123 121.223 0.364 0.000 2.851 342 L HA 0.092 4.668 4.340 0.393 0.000 0.237 342 L C 1.233 178.194 176.870 0.151 0.000 1.257 342 L CA -0.226 54.736 54.840 0.203 0.000 1.061 342 L CB 0.106 42.226 42.059 0.101 0.000 1.372 342 L HN 0.565 nan 8.230 nan 0.000 0.493 343 S N -0.286 115.555 115.700 0.235 0.000 2.446 343 S HA 0.086 4.792 4.470 0.393 0.000 0.225 343 S C 1.308 175.775 174.600 -0.222 0.000 1.016 343 S CA 0.799 58.987 58.200 -0.020 0.000 0.943 343 S CB -0.011 63.107 63.200 -0.136 0.000 0.786 343 S HN 0.425 nan 8.310 nan 0.000 0.508 344 F N 1.625 121.558 119.950 -0.028 0.000 2.660 344 F HA 0.379 5.142 4.527 0.394 0.000 0.302 344 F C 1.470 176.958 175.800 -0.520 0.000 1.103 344 F CA 0.083 57.864 58.000 -0.364 0.000 1.340 344 F CB 0.296 38.896 39.000 -0.668 0.000 1.048 344 F HN 0.318 nan 8.300 nan 0.000 0.551 345 G N 0.563 109.340 108.800 -0.037 0.000 2.582 345 G HA2 -0.021 4.175 3.960 0.393 0.000 0.222 345 G HA3 -0.021 4.175 3.960 0.393 0.000 0.222 345 G C -1.362 173.681 174.900 0.239 0.000 1.311 345 G CA -0.887 44.253 45.100 0.066 0.000 0.915 345 G HN 0.114 nan 8.290 nan 0.000 0.528 346 Q N 0.116 120.086 119.800 0.284 0.000 2.429 346 Q HA 0.578 5.154 4.340 0.393 0.000 0.247 346 Q C 0.382 176.510 176.000 0.213 0.000 0.915 346 Q CA 1.223 57.194 55.803 0.279 0.000 0.971 346 Q CB 0.869 29.691 28.738 0.140 0.000 1.468 346 Q HN 2.893 nan 8.270 nan 0.000 0.439 347 G N 2.994 111.910 108.800 0.194 0.000 2.594 347 G HA2 -0.207 3.989 3.960 0.393 0.000 0.217 347 G HA3 -0.207 3.989 3.960 0.393 0.000 0.217 347 G C 0.502 175.478 174.900 0.126 0.000 1.163 347 G CA 0.027 45.200 45.100 0.121 0.000 1.074 347 G HN 0.894 nan 8.290 nan 0.000 0.589 348 I N -2.213 118.403 120.570 0.077 0.000 3.419 348 I HA 0.364 4.770 4.170 0.393 0.000 0.286 348 I C 1.376 177.467 176.117 -0.044 0.000 1.268 348 I CA 0.980 62.288 61.300 0.013 0.000 1.414 348 I CB -0.068 37.886 38.000 -0.076 0.000 1.074 348 I HN 0.392 nan 8.210 nan 0.000 0.457 349 H N 0.871 120.020 119.070 0.131 0.000 2.507 349 H HA 0.256 5.048 4.556 0.392 0.000 0.294 349 H C -0.131 175.323 175.328 0.209 0.000 1.064 349 H CA -0.599 55.524 56.048 0.124 0.000 1.138 349 H CB -0.103 29.670 29.762 0.019 0.000 1.515 349 H HN 0.300 nan 8.280 nan 0.000 0.547 350 F N 1.458 121.513 119.950 0.176 0.000 2.629 350 F HA -0.102 4.661 4.527 0.393 0.000 0.369 350 F C 0.888 176.794 175.800 0.177 0.000 1.125 350 F CA -0.106 57.991 58.000 0.162 0.000 1.330 350 F CB 0.528 39.590 39.000 0.104 0.000 1.071 350 F HN 0.131 nan 8.300 nan 0.000 0.595 351 C N 8.895 128.005 119.300 -0.316 0.000 2.601 351 C HA -0.013 4.683 4.460 0.393 0.000 0.405 351 C C 1.653 176.661 174.990 0.029 0.000 1.441 351 C CA -0.281 58.684 59.018 -0.088 0.000 1.555 351 C CB -1.396 26.325 27.740 -0.033 0.000 2.450 351 C HN 1.002 nan 8.230 nan 0.000 0.614 352 M N 4.391 124.088 119.600 0.161 0.000 2.229 352 M HA 0.006 4.722 4.480 0.393 0.000 0.264 352 M C 2.108 178.446 176.300 0.062 0.000 1.063 352 M CA 1.856 57.256 55.300 0.166 0.000 1.114 352 M CB -0.331 32.456 32.600 0.312 0.000 1.387 352 M HN 0.913 nan 8.290 nan 0.000 0.420 353 G N -0.407 108.509 108.800 0.193 0.000 3.026 353 G HA2 -0.058 4.138 3.960 0.393 0.000 0.208 353 G HA3 -0.058 4.138 3.960 0.393 0.000 0.208 353 G C 1.350 176.243 174.900 -0.012 0.000 1.169 353 G CA -0.171 45.042 45.100 0.190 0.000 0.788 353 G HN 0.384 nan 8.290 nan 0.000 0.533 354 R N 1.323 121.690 120.500 -0.223 0.000 2.133 354 R HA -0.141 4.435 4.340 0.393 0.000 0.245 354 R C -0.103 176.022 176.300 -0.292 0.000 1.137 354 R CA 2.129 57.873 56.100 -0.594 0.000 0.947 354 R CB -0.814 29.003 30.300 -0.804 0.000 0.865 354 R HN 0.305 nan 8.270 nan 0.000 0.437 355 P HA -0.140 nan 4.420 nan 0.000 0.222 355 P C 1.325 178.606 177.300 -0.031 0.000 1.147 355 P CA 0.902 63.941 63.100 -0.101 0.000 0.790 355 P CB -0.055 31.574 31.700 -0.119 0.000 0.780 356 L N -0.301 120.920 121.223 -0.004 0.000 2.209 356 L HA 0.219 4.795 4.340 0.393 0.000 0.207 356 L C 2.431 179.368 176.870 0.111 0.000 1.094 356 L CA 1.323 56.209 54.840 0.078 0.000 0.790 356 L CB -1.390 40.767 42.059 0.163 0.000 0.932 356 L HN -0.137 nan 8.230 nan 0.000 0.447 357 A N -0.010 122.887 122.820 0.128 0.000 1.858 357 A HA -0.228 4.328 4.320 0.393 0.000 0.216 357 A C 2.297 179.996 177.584 0.192 0.000 1.190 357 A CA 2.039 54.194 52.037 0.196 0.000 0.617 357 A CB -0.485 18.711 19.000 0.327 0.000 0.827 357 A HN 0.480 nan 8.150 nan 0.000 0.443 358 K N -0.723 119.779 120.400 0.171 0.000 2.148 358 K HA -0.072 4.484 4.320 0.393 0.000 0.204 358 K C 1.880 178.556 176.600 0.126 0.000 1.050 358 K CA 1.172 57.560 56.287 0.167 0.000 0.942 358 K CB -0.348 32.235 32.500 0.138 0.000 0.724 358 K HN 0.408 nan 8.250 nan 0.000 0.446 359 L N 2.009 123.290 121.223 0.098 0.000 2.042 359 L HA -0.182 4.394 4.340 0.393 0.000 0.210 359 L C 1.692 178.621 176.870 0.098 0.000 1.076 359 L CA 1.872 56.764 54.840 0.086 0.000 0.749 359 L CB -0.389 41.712 42.059 0.070 0.000 0.893 359 L HN 0.130 nan 8.230 nan 0.000 0.432 360 E N -0.435 119.828 120.200 0.104 0.000 2.028 360 E HA -0.091 4.496 4.350 0.393 0.000 0.190 360 E C 2.118 178.787 176.600 0.115 0.000 0.984 360 E CA 0.895 57.352 56.400 0.095 0.000 0.800 360 E CB -0.624 29.127 29.700 0.086 0.000 0.758 360 E HN 0.649 nan 8.360 nan 0.000 0.448 361 G N 1.583 110.466 108.800 0.140 0.000 2.491 361 G HA2 -0.341 3.855 3.960 0.393 0.000 0.218 361 G HA3 -0.341 3.855 3.960 0.393 0.000 0.218 361 G C 1.310 176.314 174.900 0.175 0.000 1.180 361 G CA 1.182 46.381 45.100 0.164 0.000 0.774 361 G HN 0.228 nan 8.290 nan 0.000 0.562 362 E N -0.180 120.114 120.200 0.157 0.000 2.023 362 E HA -0.115 4.471 4.350 0.393 0.000 0.196 362 E C 2.775 179.469 176.600 0.156 0.000 1.003 362 E CA 1.255 57.746 56.400 0.152 0.000 0.809 362 E CB -0.356 29.419 29.700 0.124 0.000 0.755 362 E HN 0.263 nan 8.360 nan 0.000 0.449 363 V N 1.534 121.531 119.914 0.138 0.000 2.332 363 V HA -0.319 4.037 4.120 0.393 0.000 0.248 363 V C 2.309 178.514 176.094 0.184 0.000 1.055 363 V CA 1.966 64.350 62.300 0.139 0.000 1.038 363 V CB -0.829 31.062 31.823 0.113 0.000 0.651 363 V HN 0.352 nan 8.190 nan 0.000 0.450 364 A N -0.161 122.779 122.820 0.200 0.000 1.845 364 A HA -0.152 4.404 4.320 0.393 0.000 0.215 364 A C 2.207 180.011 177.584 0.368 0.000 1.195 364 A CA 1.913 54.136 52.037 0.310 0.000 0.616 364 A CB -0.630 18.475 19.000 0.175 0.000 0.832 364 A HN 0.477 nan 8.150 nan 0.000 0.443 365 L N -1.084 120.329 121.223 0.316 0.000 2.042 365 L HA -0.210 4.366 4.340 0.393 0.000 0.210 365 L C 2.831 179.922 176.870 0.368 0.000 1.076 365 L CA 1.872 56.935 54.840 0.371 0.000 0.749 365 L CB -0.541 41.771 42.059 0.421 0.000 0.893 365 L HN 0.479 nan 8.230 nan 0.000 0.432 366 R N 0.310 120.977 120.500 0.278 0.000 2.080 366 R HA -0.207 4.369 4.340 0.393 0.000 0.236 366 R C 2.380 178.790 176.300 0.183 0.000 1.137 366 R CA 1.669 57.904 56.100 0.226 0.000 0.943 366 R CB -0.302 30.096 30.300 0.164 0.000 0.846 366 R HN 0.345 nan 8.270 nan 0.000 0.431 367 A N 1.199 124.115 122.820 0.161 0.000 1.883 367 A HA -0.193 4.363 4.320 0.393 0.000 0.217 367 A C 2.043 179.655 177.584 0.047 0.000 1.186 367 A CA 1.455 53.559 52.037 0.111 0.000 0.624 367 A CB -0.793 18.299 19.000 0.152 0.000 0.822 367 A HN 0.396 nan 8.150 nan 0.000 0.444 368 L N -0.967 120.238 121.223 -0.031 0.000 1.933 368 L HA -0.164 4.412 4.340 0.393 0.000 0.220 368 L C 2.284 179.065 176.870 -0.148 0.000 1.078 368 L CA 2.393 57.084 54.840 -0.248 0.000 0.773 368 L CB -0.938 40.782 42.059 -0.564 0.000 0.890 368 L HN 0.407 nan 8.230 nan 0.000 0.434 369 F N -0.291 119.714 119.950 0.092 0.000 2.373 369 F HA -0.115 4.640 4.527 0.381 0.000 0.300 369 F C 2.231 178.072 175.800 0.068 0.000 1.080 369 F CA 0.920 58.972 58.000 0.087 0.000 1.417 369 F CB -0.970 38.073 39.000 0.071 0.000 1.070 369 F HN 0.295 nan 8.300 nan 0.000 0.546 370 G N -0.087 108.816 108.800 0.171 0.000 2.441 370 G HA2 -0.096 4.100 3.960 0.393 0.000 0.212 370 G HA3 -0.096 4.100 3.960 0.393 0.000 0.212 370 G C 1.690 176.581 174.900 -0.014 0.000 1.164 370 G CA -0.074 45.078 45.100 0.086 0.000 0.811 370 G HN 0.223 nan 8.290 nan 0.000 0.535 371 R N -0.832 119.615 120.500 -0.089 0.000 2.236 371 R HA 0.143 4.719 4.340 0.393 0.000 0.208 371 R C -0.142 175.771 176.300 -0.644 0.000 1.036 371 R CA 0.356 56.242 56.100 -0.356 0.000 1.001 371 R CB 0.012 30.057 30.300 -0.424 0.000 0.896 371 R HN 0.340 nan 8.270 nan 0.000 0.464 372 F N 1.046 120.963 119.950 -0.055 0.000 2.523 372 F HA 0.291 5.051 4.527 0.389 0.000 0.322 372 F C -1.597 174.208 175.800 0.009 0.000 1.361 372 F CA -2.471 55.499 58.000 -0.051 0.000 1.151 372 F CB 1.534 40.465 39.000 -0.115 0.000 1.391 372 F HN -0.166 nan 8.300 nan 0.000 0.566 373 P HA -0.172 nan 4.420 nan 0.000 0.223 373 P C 0.888 178.261 177.300 0.121 0.000 1.144 373 P CA 1.199 64.368 63.100 0.115 0.000 0.783 373 P CB 0.420 32.153 31.700 0.054 0.000 0.771 374 A N -0.905 121.990 122.820 0.124 0.000 2.594 374 A HA 0.268 4.824 4.320 0.393 0.000 0.287 374 A C 0.480 178.124 177.584 0.099 0.000 1.227 374 A CA -0.489 51.606 52.037 0.096 0.000 0.952 374 A CB -0.653 18.388 19.000 0.068 0.000 1.161 374 A HN 0.117 nan 8.150 nan 0.000 0.524 375 L N 1.570 122.873 121.223 0.134 0.000 2.578 375 L HA 0.241 4.817 4.340 0.393 0.000 0.279 375 L C -0.112 176.794 176.870 0.059 0.000 1.227 375 L CA 0.930 55.811 54.840 0.069 0.000 0.900 375 L CB 0.253 42.343 42.059 0.052 0.000 1.144 375 L HN 0.235 nan 8.230 nan 0.000 0.496 376 S N 4.489 120.194 115.700 0.008 0.000 2.570 376 S HA 0.562 5.268 4.470 0.393 0.000 0.286 376 S C -1.024 173.565 174.600 -0.018 0.000 1.099 376 S CA -0.781 57.422 58.200 0.005 0.000 0.913 376 S CB 1.659 64.859 63.200 -0.000 0.000 1.085 376 S HN 0.638 nan 8.310 nan 0.000 0.480 377 L N 2.467 123.681 121.223 -0.016 0.000 2.360 377 L HA 0.491 5.067 4.340 0.393 0.000 0.276 377 L C 1.208 178.062 176.870 -0.026 0.000 1.121 377 L CA 0.502 55.330 54.840 -0.020 0.000 0.845 377 L CB 0.270 42.322 42.059 -0.012 0.000 1.143 377 L HN 0.915 nan 8.230 nan 0.000 0.452 378 G N 6.384 115.160 108.800 -0.039 0.000 3.124 378 G HA2 0.223 4.419 3.960 0.393 0.000 0.212 378 G HA3 0.223 4.419 3.960 0.393 0.000 0.212 378 G C 0.259 175.147 174.900 -0.020 0.000 1.181 378 G CA 0.515 45.594 45.100 -0.035 0.000 0.803 378 G HN 0.687 nan 8.290 nan 0.000 0.529 379 I N -4.898 115.666 120.570 -0.011 0.000 3.195 379 I HA 0.482 4.888 4.170 0.393 0.000 0.313 379 I C -1.667 174.458 176.117 0.014 0.000 1.237 379 I CA -1.442 59.860 61.300 0.003 0.000 0.963 379 I CB 1.708 39.712 38.000 0.007 0.000 1.278 379 I HN -0.292 nan 8.210 nan 0.000 0.460 380 D N 2.000 122.411 120.400 0.018 0.000 2.450 380 D HA 0.348 5.224 4.640 0.393 0.000 0.247 380 D C 1.138 177.467 176.300 0.049 0.000 1.162 380 D CA 0.896 54.911 54.000 0.025 0.000 0.879 380 D CB 1.886 42.701 40.800 0.024 0.000 1.163 380 D HN 0.712 nan 8.370 nan 0.000 0.472 381 A N 4.178 127.034 122.820 0.061 0.000 1.917 381 A HA -0.223 4.333 4.320 0.393 0.000 0.219 381 A C 1.619 179.303 177.584 0.166 0.000 1.182 381 A CA 1.564 53.683 52.037 0.137 0.000 0.633 381 A CB -0.283 18.759 19.000 0.070 0.000 0.819 381 A HN 0.725 nan 8.150 nan 0.000 0.448 382 D N -0.408 120.057 120.400 0.109 0.000 2.378 382 D HA -0.058 4.818 4.640 0.393 0.000 0.227 382 D C 0.286 176.637 176.300 0.084 0.000 1.012 382 D CA 0.781 54.848 54.000 0.112 0.000 0.905 382 D CB -0.136 40.714 40.800 0.082 0.000 0.895 382 D HN 0.379 nan 8.370 nan 0.000 0.532 383 D N 0.055 120.488 120.400 0.055 0.000 2.350 383 D HA 0.014 4.890 4.640 0.393 0.000 0.213 383 D C 0.512 176.801 176.300 -0.019 0.000 1.031 383 D CA 0.020 54.036 54.000 0.027 0.000 0.861 383 D CB 0.701 41.515 40.800 0.024 0.000 0.926 383 D HN -0.051 nan 8.370 nan 0.000 0.520 384 V N 1.696 121.565 119.914 -0.075 0.000 2.557 384 V HA -0.045 4.311 4.120 0.393 0.000 0.301 384 V C 0.527 176.428 176.094 -0.322 0.000 1.026 384 V CA -0.016 62.123 62.300 -0.270 0.000 1.137 384 V CB 1.134 32.624 31.823 -0.555 0.000 0.917 384 V HN -0.143 nan 8.190 nan 0.000 0.484 385 V N 5.797 125.549 119.914 -0.270 0.000 2.406 385 V HA 0.279 4.635 4.120 0.393 0.000 0.272 385 V C -0.206 175.753 176.094 -0.227 0.000 1.043 385 V CA -0.636 61.571 62.300 -0.154 0.000 0.915 385 V CB 0.866 32.654 31.823 -0.057 0.000 0.988 385 V HN 0.854 nan 8.190 nan 0.000 0.466 386 W N 3.534 124.838 121.300 0.007 0.000 2.376 386 W HA 0.567 5.447 4.660 0.366 0.000 0.322 386 W C 0.679 177.146 176.519 -0.088 0.000 1.160 386 W CA -0.687 56.653 57.345 -0.009 0.000 1.218 386 W CB 0.838 30.348 29.460 0.083 0.000 1.205 386 W HN 0.421 nan 8.180 nan 0.000 0.559 387 R N 2.870 123.484 120.500 0.189 0.000 2.370 387 R HA 0.158 4.734 4.340 0.393 0.000 0.309 387 R C 0.225 176.450 176.300 -0.123 0.000 1.059 387 R CA -0.227 55.887 56.100 0.023 0.000 0.981 387 R CB 0.366 30.692 30.300 0.042 0.000 0.972 387 R HN 0.473 nan 8.270 nan 0.000 0.437 388 R N 2.833 123.178 120.500 -0.258 0.000 3.247 388 R HA 0.053 4.630 4.340 0.393 0.000 0.212 388 R C -0.611 175.435 176.300 -0.423 0.000 1.604 388 R CA 0.113 55.816 56.100 -0.662 0.000 1.279 388 R CB 0.362 30.253 30.300 -0.681 0.000 1.277 388 R HN 0.348 nan 8.270 nan 0.000 0.669 389 S N 1.823 117.402 115.700 -0.202 0.000 2.677 389 S HA 0.281 4.987 4.470 0.393 0.000 0.283 389 S C 0.523 175.126 174.600 0.006 0.000 1.159 389 S CA -0.722 57.451 58.200 -0.045 0.000 1.001 389 S CB 1.022 64.204 63.200 -0.030 0.000 1.032 389 S HN 0.531 nan 8.310 nan 0.000 0.487 390 L N 4.284 125.523 121.223 0.026 0.000 2.509 390 L HA 0.172 4.748 4.340 0.393 0.000 0.222 390 L C 1.651 178.501 176.870 -0.034 0.000 1.123 390 L CA 0.230 55.036 54.840 -0.056 0.000 0.856 390 L CB -0.113 41.837 42.059 -0.182 0.000 0.985 390 L HN 0.568 nan 8.230 nan 0.000 0.456 391 L N -0.635 120.588 121.223 -0.001 0.000 2.049 391 L HA 0.067 4.643 4.340 0.393 0.000 0.203 391 L C 0.447 177.317 176.870 0.000 0.000 1.074 391 L CA 1.691 56.532 54.840 0.001 0.000 0.749 391 L CB 0.205 42.267 42.059 0.005 0.000 0.907 391 L HN -0.018 nan 8.230 nan 0.000 0.439 392 L N 0.257 121.482 121.223 0.003 0.000 2.620 392 L HA 0.307 4.883 4.340 0.393 0.000 0.261 392 L C -0.784 176.099 176.870 0.021 0.000 0.978 392 L CA -0.487 54.359 54.840 0.010 0.000 0.897 392 L CB 1.249 43.312 42.059 0.006 0.000 1.207 392 L HN 0.118 nan 8.230 nan 0.000 0.425 393 R N 2.268 122.788 120.500 0.033 0.000 2.539 393 R HA 0.730 5.306 4.340 0.393 0.000 0.275 393 R C 0.008 176.403 176.300 0.158 0.000 1.077 393 R CA 0.735 56.874 56.100 0.065 0.000 1.097 393 R CB 1.341 31.668 30.300 0.044 0.000 1.018 393 R HN 0.801 nan 8.270 nan 0.000 0.483 394 G N 2.151 111.100 108.800 0.248 0.000 2.342 394 G HA2 0.345 4.541 3.960 0.393 0.000 0.297 394 G HA3 0.345 4.541 3.960 0.393 0.000 0.297 394 G C -1.563 173.475 174.900 0.230 0.000 1.313 394 G CA -0.844 44.415 45.100 0.266 0.000 0.830 394 G HN 0.484 nan 8.290 nan 0.000 0.506 395 I N 0.654 121.267 120.570 0.072 0.000 2.433 395 I HA 0.353 4.760 4.170 0.393 0.000 0.292 395 I C -0.404 175.702 176.117 -0.018 0.000 1.001 395 I CA -0.815 60.430 61.300 -0.092 0.000 1.119 395 I CB 2.286 40.114 38.000 -0.287 0.000 1.289 395 I HN 0.391 nan 8.210 nan 0.000 0.438 396 D N 2.509 122.903 120.400 -0.011 0.000 2.379 396 D HA 0.027 4.903 4.640 0.393 0.000 0.208 396 D C 0.217 176.560 176.300 0.072 0.000 1.065 396 D CA 0.917 54.935 54.000 0.030 0.000 0.848 396 D CB 0.475 41.288 40.800 0.023 0.000 0.949 396 D HN 0.466 nan 8.370 nan 0.000 0.509 397 H N 0.376 119.399 119.070 -0.077 0.000 3.277 397 H HA 0.292 5.086 4.556 0.396 0.000 0.329 397 H C -1.814 173.464 175.328 -0.084 0.000 1.034 397 H CA -0.605 55.401 56.048 -0.071 0.000 1.530 397 H CB 0.980 30.700 29.762 -0.071 0.000 1.837 397 H HN -0.119 nan 8.280 nan 0.000 0.493 398 L N 9.062 130.069 121.223 -0.360 0.000 2.401 398 L HA 0.426 5.002 4.340 0.393 0.000 0.263 398 L C -2.688 173.969 176.870 -0.355 0.000 1.004 398 L CA -1.643 53.015 54.840 -0.303 0.000 0.881 398 L CB 1.545 43.524 42.059 -0.133 0.000 1.219 398 L HN 0.414 nan 8.230 nan 0.000 0.441 399 P HA 0.287 nan 4.420 nan 0.000 0.287 399 P C -0.936 176.271 177.300 -0.155 0.000 1.294 399 P CA -0.136 62.793 63.100 -0.284 0.000 0.776 399 P CB 1.555 33.112 31.700 -0.238 0.000 0.889 400 V N 2.113 121.940 119.914 -0.145 0.000 3.074 400 V HA 0.686 5.042 4.120 0.393 0.000 0.314 400 V C -0.340 175.680 176.094 -0.124 0.000 1.117 400 V CA -1.349 60.879 62.300 -0.121 0.000 1.014 400 V CB 2.507 34.241 31.823 -0.149 0.000 1.057 400 V HN 0.343 nan 8.190 nan 0.000 0.438 401 R N 2.332 122.772 120.500 -0.099 0.000 2.393 401 R HA 0.592 5.168 4.340 0.393 0.000 0.310 401 R C 0.324 176.559 176.300 -0.108 0.000 0.968 401 R CA -0.731 55.319 56.100 -0.085 0.000 0.867 401 R CB 2.051 32.325 30.300 -0.044 0.000 1.124 401 R HN 0.748 nan 8.270 nan 0.000 0.450 402 L N 1.356 122.501 121.223 -0.129 0.000 2.095 402 L HA -0.137 4.439 4.340 0.393 0.000 0.204 402 L C 1.739 178.656 176.870 0.078 0.000 1.080 402 L CA 1.235 55.987 54.840 -0.147 0.000 0.759 402 L CB -0.273 41.649 42.059 -0.228 0.000 0.914 402 L HN 0.737 nan 8.230 nan 0.000 0.439 403 D N -0.805 119.636 120.400 0.068 0.000 2.277 403 D HA 0.099 4.975 4.640 0.393 0.000 0.209 403 D C 0.953 177.285 176.300 0.054 0.000 0.970 403 D CA 0.969 55.020 54.000 0.086 0.000 0.874 403 D CB 0.415 41.253 40.800 0.063 0.000 0.982 403 D HN 0.223 nan 8.370 nan 0.000 0.504 404 G N 0.000 108.817 108.800 0.029 0.000 5.446 404 G HA2 0.000 4.196 3.960 0.393 0.000 0.244 404 G HA3 0.000 4.196 3.960 0.393 0.000 0.244 404 G CA 0.000 45.112 45.100 0.020 0.000 0.502 404 G HN 0.000 nan 8.290 nan 0.000 0.925