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 1j7k_1_A DATA FIRST_RESID 19 DATA SEQUENCE LRPKSLDEFI GQENVKKKLS LALEAAKMRG EVLDHVLLAG PPGLGKTTLA DATA SEQUENCE HIIASELQTN IHVTSGPVLV KQGDMAAILT SLERGDVLFI DEIHRLNKAV DATA SEQUENCE EELLYSAIED FQIDIXXXXX XXXXXXXIDI QPFTLVGATT RSGLLSSPLR DATA SEQUENCE SRFGIILELD FYTVKELKEI IKRAASLMDV EIEDAAAEMI AKRSRGTGRI DATA SEQUENCE AIRLTKRVRD MLTVVKADRI NTDIVLKTME VLNIDDEGLD EFDRKILKTI DATA SEQUENCE IEIYRGGPVG LNALAASLGV EADTLSEVYE PYLLQAGFLA RTPRGRIVTE DATA SEQUENCE KAYKHLKYEV P 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 19 L HA 0.000 nan 4.340 nan 0.000 0.249 19 L C 0.000 176.825 176.870 -0.074 0.000 1.165 19 L CA 0.000 54.803 54.840 -0.062 0.000 0.813 19 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 20 R N 2.486 122.943 120.500 -0.072 0.000 2.490 20 R HA 0.367 4.707 4.340 -0.000 0.000 0.278 20 R C -1.969 174.303 176.300 -0.046 0.000 1.069 20 R CA -1.270 54.788 56.100 -0.069 0.000 1.080 20 R CB 0.487 30.742 30.300 -0.075 0.000 1.030 20 R HN -0.097 nan 8.270 nan 0.000 0.491 21 P HA 0.104 nan 4.420 nan 0.000 0.274 21 P C -0.543 176.785 177.300 0.046 0.000 1.246 21 P CA -0.285 62.823 63.100 0.013 0.000 0.795 21 P CB 0.930 32.654 31.700 0.040 0.000 1.006 22 K N -0.639 119.789 120.400 0.047 0.000 2.380 22 K HA 0.172 4.491 4.320 -0.000 0.000 0.198 22 K C 0.857 177.493 176.600 0.061 0.000 1.070 22 K CA 0.351 56.666 56.287 0.047 0.000 1.040 22 K CB 0.369 32.884 32.500 0.026 0.000 0.903 22 K HN 0.677 nan 8.250 nan 0.000 0.549 23 S N -1.152 114.593 115.700 0.075 0.000 2.618 23 S HA 0.407 4.877 4.470 -0.000 0.000 0.277 23 S C 0.868 175.531 174.600 0.105 0.000 1.138 23 S CA -0.816 57.426 58.200 0.071 0.000 0.844 23 S CB 1.190 64.420 63.200 0.050 0.000 1.127 23 S HN -0.036 nan 8.310 nan 0.000 0.474 24 L N 0.696 121.964 121.223 0.074 0.000 2.131 24 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 24 L C 1.601 178.541 176.870 0.117 0.000 1.092 24 L CA 1.261 56.148 54.840 0.079 0.000 0.759 24 L CB -0.469 41.595 42.059 0.009 0.000 0.903 24 L HN 0.731 nan 8.230 nan 0.000 0.435 25 D N -0.014 120.435 120.400 0.082 0.000 2.264 25 D HA -0.155 4.484 4.640 -0.000 0.000 0.208 25 D C 1.666 178.018 176.300 0.086 0.000 0.966 25 D CA 1.031 55.075 54.000 0.073 0.000 0.864 25 D CB 0.094 40.922 40.800 0.047 0.000 0.933 25 D HN 0.486 nan 8.370 nan 0.000 0.499 26 E N -0.640 119.619 120.200 0.100 0.000 2.474 26 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 26 E C 0.066 176.724 176.600 0.097 0.000 1.041 26 E CA -0.369 56.076 56.400 0.075 0.000 0.874 26 E CB 0.265 29.995 29.700 0.051 0.000 0.914 26 E HN 0.083 nan 8.360 nan 0.000 0.498 27 F N 1.773 121.736 119.950 0.021 0.000 2.421 27 F HA 0.254 4.781 4.527 -0.000 0.000 0.358 27 F C -0.029 175.804 175.800 0.054 0.000 1.115 27 F CA -0.618 57.404 58.000 0.037 0.000 1.160 27 F CB 0.357 39.382 39.000 0.042 0.000 1.123 27 F HN -0.218 nan 8.300 nan 0.000 0.508 28 I N 6.103 126.625 120.570 -0.080 0.000 2.395 28 I HA 0.506 4.676 4.170 -0.000 0.000 0.289 28 I C 0.738 177.007 176.117 0.253 0.000 1.023 28 I CA 0.178 61.508 61.300 0.049 0.000 1.350 28 I CB 0.433 38.385 38.000 -0.079 0.000 1.409 28 I HN 0.866 nan 8.210 nan 0.000 0.507 29 G N 4.618 113.613 108.800 0.326 0.000 2.725 29 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 29 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 29 G C -0.276 174.841 174.900 0.361 0.000 1.357 29 G CA -0.737 44.602 45.100 0.399 0.000 0.866 29 G HN 0.639 nan 8.290 nan 0.000 0.548 30 Q N -1.242 118.635 119.800 0.129 0.000 2.451 30 Q HA -0.166 4.174 4.340 -0.000 0.000 0.305 30 Q C 1.458 177.461 176.000 0.006 0.000 1.345 30 Q CA 1.633 57.434 55.803 -0.003 0.000 0.854 30 Q CB -1.247 27.499 28.738 0.013 0.000 1.162 30 Q HN 0.820 nan 8.270 nan 0.000 0.440 31 E N 0.413 120.629 120.200 0.027 0.000 2.058 31 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 31 E C 1.427 178.018 176.600 -0.015 0.000 0.997 31 E CA 0.948 57.360 56.400 0.019 0.000 0.801 31 E CB -0.006 29.712 29.700 0.029 0.000 0.746 31 E HN 0.470 nan 8.360 nan 0.000 0.450 32 N N 0.518 119.201 118.700 -0.028 0.000 2.104 32 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 32 N C 2.030 177.507 175.510 -0.054 0.000 1.024 32 N CA 0.915 53.943 53.050 -0.037 0.000 0.853 32 N CB -0.352 38.111 38.487 -0.040 0.000 1.008 32 N HN 0.018 nan 8.380 nan 0.000 0.424 33 V N 1.647 121.514 119.914 -0.079 0.000 2.307 33 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 33 V C 2.235 178.260 176.094 -0.116 0.000 1.045 33 V CA 1.392 63.628 62.300 -0.107 0.000 1.024 33 V CB -0.318 31.416 31.823 -0.149 0.000 0.651 33 V HN 0.288 nan 8.190 nan 0.000 0.449 34 K N 0.796 121.122 120.400 -0.122 0.000 2.032 34 K HA -0.248 4.072 4.320 -0.000 0.000 0.209 34 K C 2.223 178.785 176.600 -0.064 0.000 1.048 34 K CA 2.040 58.259 56.287 -0.113 0.000 0.927 34 K CB -0.316 32.142 32.500 -0.070 0.000 0.712 34 K HN 0.624 nan 8.250 nan 0.000 0.441 35 K N 1.297 121.672 120.400 -0.041 0.000 2.097 35 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 35 K C 1.791 178.373 176.600 -0.030 0.000 1.049 35 K CA 1.446 57.717 56.287 -0.026 0.000 0.933 35 K CB -0.121 32.370 32.500 -0.016 0.000 0.717 35 K HN 0.024 nan 8.250 nan 0.000 0.442 36 K N 0.620 120.998 120.400 -0.037 0.000 2.025 36 K HA -0.094 4.226 4.320 -0.000 0.000 0.207 36 K C 2.205 178.784 176.600 -0.035 0.000 1.049 36 K CA 1.202 57.469 56.287 -0.033 0.000 0.933 36 K CB -0.281 32.197 32.500 -0.036 0.000 0.714 36 K HN 0.049 nan 8.250 nan 0.000 0.438 37 L N 1.147 122.340 121.223 -0.051 0.000 2.046 37 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 37 L C 2.383 179.229 176.870 -0.040 0.000 1.077 37 L CA 1.717 56.526 54.840 -0.051 0.000 0.747 37 L CB -0.748 41.262 42.059 -0.082 0.000 0.896 37 L HN 0.082 nan 8.230 nan 0.000 0.432 38 S N -0.963 114.713 115.700 -0.040 0.000 2.370 38 S HA -0.195 4.275 4.470 -0.000 0.000 0.226 38 S C 2.031 176.620 174.600 -0.018 0.000 1.033 38 S CA 1.596 59.780 58.200 -0.027 0.000 1.011 38 S CB -0.571 62.616 63.200 -0.022 0.000 0.852 38 S HN 0.458 nan 8.310 nan 0.000 0.457 39 L N 1.902 123.114 121.223 -0.018 0.000 1.989 39 L HA 0.048 4.388 4.340 -0.000 0.000 0.211 39 L C 2.484 179.346 176.870 -0.014 0.000 1.071 39 L CA 2.396 57.228 54.840 -0.014 0.000 0.749 39 L CB -1.363 40.688 42.059 -0.013 0.000 0.890 39 L HN 0.316 nan 8.230 nan 0.000 0.431 40 A N -0.967 121.844 122.820 -0.016 0.000 1.898 40 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 40 A C 2.224 179.799 177.584 -0.015 0.000 1.181 40 A CA 1.725 53.753 52.037 -0.015 0.000 0.620 40 A CB -0.937 18.055 19.000 -0.013 0.000 0.819 40 A HN 0.475 nan 8.150 nan 0.000 0.442 41 L N -0.087 121.128 121.223 -0.014 0.000 1.994 41 L HA -0.130 4.209 4.340 -0.000 0.000 0.208 41 L C 2.305 179.169 176.870 -0.009 0.000 1.071 41 L CA 2.182 57.015 54.840 -0.011 0.000 0.745 41 L CB -0.624 41.427 42.059 -0.013 0.000 0.892 41 L HN 0.346 nan 8.230 nan 0.000 0.431 42 E N -0.168 120.026 120.200 -0.009 0.000 2.077 42 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 42 E C 2.195 178.790 176.600 -0.008 0.000 0.989 42 E CA 1.309 57.705 56.400 -0.007 0.000 0.800 42 E CB -0.581 29.116 29.700 -0.005 0.000 0.746 42 E HN 0.590 nan 8.360 nan 0.000 0.452 43 A N 1.679 124.493 122.820 -0.010 0.000 1.858 43 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 43 A C 2.468 180.044 177.584 -0.014 0.000 1.190 43 A CA 2.342 54.373 52.037 -0.012 0.000 0.617 43 A CB -0.758 18.234 19.000 -0.013 0.000 0.827 43 A HN 0.276 nan 8.150 nan 0.000 0.443 44 A N -0.278 122.533 122.820 -0.016 0.000 1.940 44 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 44 A C 2.123 179.698 177.584 -0.015 0.000 1.176 44 A CA 1.900 53.926 52.037 -0.019 0.000 0.631 44 A CB -0.438 18.550 19.000 -0.021 0.000 0.814 44 A HN 0.574 nan 8.150 nan 0.000 0.446 45 K N -0.979 119.415 120.400 -0.010 0.000 2.057 45 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 45 K C 2.061 178.657 176.600 -0.007 0.000 1.050 45 K CA 1.562 57.844 56.287 -0.007 0.000 0.935 45 K CB -0.301 32.197 32.500 -0.003 0.000 0.715 45 K HN 0.499 nan 8.250 nan 0.000 0.439 46 M N 0.444 120.039 119.600 -0.008 0.000 2.213 46 M HA -0.155 4.325 4.480 -0.000 0.000 0.263 46 M C 1.640 177.934 176.300 -0.009 0.000 1.062 46 M CA 1.612 56.908 55.300 -0.007 0.000 1.105 46 M CB -0.094 32.502 32.600 -0.007 0.000 1.385 46 M HN 0.055 nan 8.290 nan 0.000 0.417 47 R N -0.182 120.310 120.500 -0.012 0.000 2.334 47 R HA 0.205 4.545 4.340 -0.000 0.000 0.216 47 R C 1.035 177.324 176.300 -0.017 0.000 0.905 47 R CA 0.437 56.529 56.100 -0.015 0.000 1.064 47 R CB 0.111 30.401 30.300 -0.017 0.000 1.046 47 R HN 0.503 nan 8.270 nan 0.000 0.508 48 G N 2.138 110.929 108.800 -0.016 0.000 2.283 48 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.280 48 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.280 48 G C -0.259 174.627 174.900 -0.025 0.000 1.029 48 G CA 0.434 45.524 45.100 -0.017 0.000 0.840 48 G HN 0.415 nan 8.290 nan 0.000 0.505 49 E N -1.191 118.992 120.200 -0.028 0.000 2.250 49 E HA 0.510 4.859 4.350 -0.000 0.000 0.269 49 E C 0.393 176.966 176.600 -0.044 0.000 1.018 49 E CA -1.022 55.355 56.400 -0.040 0.000 0.873 49 E CB 1.806 31.482 29.700 -0.040 0.000 1.134 49 E HN 0.055 nan 8.360 nan 0.000 0.403 50 V N 2.876 122.751 119.914 -0.064 0.000 2.508 50 V HA -0.016 4.104 4.120 -0.000 0.000 0.281 50 V C 0.177 176.228 176.094 -0.072 0.000 1.041 50 V CA -0.176 62.083 62.300 -0.068 0.000 1.016 50 V CB 0.441 32.197 31.823 -0.113 0.000 0.984 50 V HN 0.477 nan 8.190 nan 0.000 0.478 51 L N 5.530 126.725 121.223 -0.047 0.000 2.485 51 L HA 0.192 4.531 4.340 -0.000 0.000 0.275 51 L C 0.459 177.264 176.870 -0.108 0.000 1.207 51 L CA 0.475 55.286 54.840 -0.049 0.000 0.855 51 L CB 0.145 42.199 42.059 -0.009 0.000 1.114 51 L HN 0.610 nan 8.230 nan 0.000 0.485 52 D N 2.934 123.263 120.400 -0.119 0.000 2.400 52 D HA 0.025 4.665 4.640 -0.000 0.000 0.238 52 D C 0.032 176.249 176.300 -0.138 0.000 1.157 52 D CA 0.085 53.959 54.000 -0.210 0.000 0.889 52 D CB 0.227 40.961 40.800 -0.112 0.000 1.199 52 D HN 0.481 nan 8.370 nan 0.000 0.436 53 H N -0.103 118.981 119.070 0.023 0.000 2.972 53 H HA 0.122 4.678 4.556 -0.000 0.000 0.343 53 H C -0.091 175.419 175.328 0.303 0.000 1.054 53 H CA 0.157 56.275 56.048 0.115 0.000 1.412 53 H CB 0.300 30.015 29.762 -0.079 0.000 1.385 53 H HN -0.063 nan 8.280 nan 0.000 0.600 54 V N 4.761 124.969 119.914 0.491 0.000 2.540 54 V HA 0.152 4.272 4.120 -0.000 0.000 0.302 54 V C -0.226 175.875 176.094 0.011 0.000 1.035 54 V CA -0.854 61.601 62.300 0.260 0.000 0.873 54 V CB 2.210 34.107 31.823 0.125 0.000 0.992 54 V HN 0.411 nan 8.190 nan 0.000 0.428 55 L N 6.151 127.197 121.223 -0.295 0.000 2.313 55 L HA 0.665 5.005 4.340 -0.000 0.000 0.283 55 L C -0.933 175.780 176.870 -0.262 0.000 1.013 55 L CA -0.011 54.449 54.840 -0.635 0.000 0.816 55 L CB 1.305 42.760 42.059 -1.007 0.000 1.236 55 L HN 0.566 nan 8.230 nan 0.000 0.419 56 L N 5.702 126.823 121.223 -0.170 0.000 2.287 56 L HA 0.876 5.215 4.340 -0.000 0.000 0.287 56 L C -0.210 176.611 176.870 -0.081 0.000 1.022 56 L CA -0.470 54.321 54.840 -0.083 0.000 0.814 56 L CB 1.550 43.607 42.059 -0.003 0.000 1.217 56 L HN 0.809 nan 8.230 nan 0.000 0.420 57 A N 2.576 125.342 122.820 -0.091 0.000 2.414 57 A HA 1.002 5.322 4.320 -0.000 0.000 0.306 57 A C -0.234 177.294 177.584 -0.094 0.000 1.054 57 A CA -0.143 51.840 52.037 -0.090 0.000 0.724 57 A CB 1.953 20.888 19.000 -0.108 0.000 1.267 57 A HN 0.826 nan 8.150 nan 0.000 0.418 58 G N 1.212 109.956 108.800 -0.093 0.000 2.350 58 G HA2 0.474 4.434 3.960 -0.000 0.000 0.305 58 G HA3 0.474 4.434 3.960 -0.000 0.000 0.305 58 G C -3.529 171.306 174.900 -0.107 0.000 1.479 58 G CA -0.451 44.570 45.100 -0.132 0.000 0.949 58 G HN 0.646 nan 8.290 nan 0.000 0.651 59 P HA 0.256 nan 4.420 nan 0.000 0.270 59 P C -2.591 174.700 177.300 -0.015 0.000 1.227 59 P CA -0.689 62.368 63.100 -0.072 0.000 0.788 59 P CB -0.365 31.285 31.700 -0.083 0.000 0.926 60 P HA 0.074 nan 4.420 nan 0.000 0.269 60 P C 0.932 178.270 177.300 0.062 0.000 1.209 60 P CA 1.164 64.289 63.100 0.042 0.000 0.776 60 P CB -0.158 31.555 31.700 0.023 0.000 0.876 61 G N 1.403 110.249 108.800 0.076 0.000 2.148 61 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 61 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 61 G C 0.563 175.552 174.900 0.149 0.000 0.981 61 G CA 0.102 45.255 45.100 0.088 0.000 0.670 61 G HN 0.497 nan 8.290 nan 0.000 0.528 62 L N -0.336 120.987 121.223 0.168 0.000 2.567 62 L HA 0.427 4.766 4.340 -0.000 0.000 0.225 62 L C 2.039 179.117 176.870 0.347 0.000 1.119 62 L CA 0.869 55.874 54.840 0.274 0.000 0.871 62 L CB 0.127 42.240 42.059 0.090 0.000 1.036 62 L HN 0.996 nan 8.230 nan 0.000 0.459 63 G N 0.002 108.958 108.800 0.260 0.000 2.143 63 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.175 63 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.175 63 G C 0.854 175.891 174.900 0.229 0.000 1.004 63 G CA 0.098 45.397 45.100 0.331 0.000 0.671 63 G HN 0.252 nan 8.290 nan 0.000 0.512 64 K N -0.209 120.277 120.400 0.144 0.000 2.026 64 K HA -0.048 4.271 4.320 -0.000 0.000 0.208 64 K C 2.538 179.166 176.600 0.047 0.000 1.048 64 K CA 1.840 58.183 56.287 0.094 0.000 0.929 64 K CB -0.319 32.255 32.500 0.123 0.000 0.713 64 K HN 0.300 nan 8.250 nan 0.000 0.439 65 T N 0.846 115.449 114.554 0.081 0.000 2.746 65 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 65 T C 1.966 176.654 174.700 -0.020 0.000 1.039 65 T CA 1.713 63.774 62.100 -0.065 0.000 1.142 65 T CB -0.349 68.601 68.868 0.138 0.000 0.866 65 T HN 0.267 nan 8.240 nan 0.000 0.444 66 T N 2.328 116.933 114.554 0.084 0.000 2.708 66 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 66 T C 1.961 176.739 174.700 0.131 0.000 1.037 66 T CA 0.932 63.112 62.100 0.133 0.000 1.146 66 T CB -0.456 68.545 68.868 0.222 0.000 0.865 66 T HN 0.244 nan 8.240 nan 0.000 0.435 67 L N 0.631 121.899 121.223 0.075 0.000 2.083 67 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 67 L C 2.975 179.793 176.870 -0.088 0.000 1.083 67 L CA 1.046 55.855 54.840 -0.052 0.000 0.752 67 L CB -0.607 41.356 42.059 -0.159 0.000 0.899 67 L HN 0.236 nan 8.230 nan 0.000 0.433 68 A N -0.824 121.881 122.820 -0.190 0.000 1.902 68 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 68 A C 2.154 179.576 177.584 -0.270 0.000 1.181 68 A CA 1.502 53.339 52.037 -0.333 0.000 0.623 68 A CB -0.800 17.625 19.000 -0.957 0.000 0.818 68 A HN 0.439 nan 8.150 nan 0.000 0.443 69 H N -0.742 118.197 119.070 -0.219 0.000 2.389 69 H HA -0.020 4.536 4.556 -0.000 0.000 0.299 69 H C 2.131 177.428 175.328 -0.051 0.000 1.081 69 H CA 1.636 57.616 56.048 -0.113 0.000 1.345 69 H CB -0.124 29.584 29.762 -0.091 0.000 1.393 69 H HN 0.473 nan 8.280 nan 0.000 0.520 70 I N 0.673 121.290 120.570 0.079 0.000 2.226 70 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 70 I C 2.412 178.538 176.117 0.016 0.000 1.100 70 I CA 0.925 62.257 61.300 0.052 0.000 1.374 70 I CB -0.192 37.839 38.000 0.052 0.000 1.057 70 I HN 0.141 nan 8.210 nan 0.000 0.413 71 I N 0.756 121.318 120.570 -0.012 0.000 2.163 71 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 71 I C 2.792 178.914 176.117 0.008 0.000 1.085 71 I CA 1.598 62.893 61.300 -0.008 0.000 1.347 71 I CB -0.503 37.490 38.000 -0.011 0.000 1.044 71 I HN 0.206 nan 8.210 nan 0.000 0.408 72 A N -0.116 122.705 122.820 0.000 0.000 1.902 72 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 72 A C 2.476 180.073 177.584 0.023 0.000 1.181 72 A CA 2.152 54.198 52.037 0.015 0.000 0.623 72 A CB -0.696 18.300 19.000 -0.007 0.000 0.818 72 A HN 0.395 nan 8.150 nan 0.000 0.443 73 S N -0.202 115.515 115.700 0.028 0.000 2.368 73 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 73 S C 1.882 176.496 174.600 0.024 0.000 1.029 73 S CA 1.256 59.475 58.200 0.031 0.000 0.988 73 S CB -0.268 62.957 63.200 0.042 0.000 0.838 73 S HN 0.596 nan 8.310 nan 0.000 0.462 74 E N 1.224 121.437 120.200 0.021 0.000 2.106 74 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 74 E C 1.937 178.545 176.600 0.014 0.000 0.984 74 E CA 0.732 57.141 56.400 0.016 0.000 0.806 74 E CB -0.309 29.397 29.700 0.010 0.000 0.750 74 E HN 0.482 nan 8.360 nan 0.000 0.458 75 L N 0.039 121.272 121.223 0.016 0.000 2.478 75 L HA -0.031 4.309 4.340 -0.000 0.000 0.223 75 L C 0.582 177.464 176.870 0.019 0.000 1.140 75 L CA 0.300 55.150 54.840 0.017 0.000 0.842 75 L CB -0.235 41.839 42.059 0.024 0.000 0.953 75 L HN 0.098 nan 8.230 nan 0.000 0.452 76 Q N 0.264 120.076 119.800 0.020 0.000 2.502 76 Q HA -0.173 4.166 4.340 -0.000 0.000 0.273 76 Q C 0.172 176.186 176.000 0.023 0.000 1.127 76 Q CA 0.748 56.563 55.803 0.019 0.000 0.952 76 Q CB -1.853 26.893 28.738 0.014 0.000 1.333 76 Q HN 0.674 nan 8.270 nan 0.000 0.494 77 T N -3.316 111.257 114.554 0.031 0.000 2.905 77 T HA 0.582 4.931 4.350 -0.000 0.000 0.283 77 T C 0.151 174.874 174.700 0.038 0.000 1.031 77 T CA -1.055 61.071 62.100 0.043 0.000 1.002 77 T CB 1.361 70.268 68.868 0.065 0.000 1.200 77 T HN 0.122 nan 8.240 nan 0.000 0.560 78 N N 0.301 119.029 118.700 0.048 0.000 2.524 78 N HA 0.425 5.165 4.740 -0.000 0.000 0.283 78 N C -0.973 174.537 175.510 0.000 0.000 1.142 78 N CA -0.465 52.578 53.050 -0.011 0.000 0.984 78 N CB 1.796 40.254 38.487 -0.049 0.000 1.155 78 N HN 0.664 nan 8.380 nan 0.000 0.467 79 I N 1.345 121.860 120.570 -0.092 0.000 2.441 79 I HA 0.198 4.368 4.170 -0.000 0.000 0.295 79 I C -0.575 175.452 176.117 -0.151 0.000 0.994 79 I CA -0.701 60.572 61.300 -0.046 0.000 1.144 79 I CB 0.824 38.737 38.000 -0.145 0.000 1.314 79 I HN 0.388 nan 8.210 nan 0.000 0.445 80 H N 6.889 125.985 119.070 0.043 0.000 2.685 80 H HA 0.329 4.884 4.556 -0.000 0.000 0.307 80 H C -0.835 174.551 175.328 0.097 0.000 1.017 80 H CA -0.692 55.385 56.048 0.049 0.000 1.237 80 H CB 1.600 31.369 29.762 0.012 0.000 1.409 80 H HN 0.278 nan 8.280 nan 0.000 0.488 81 V N 3.450 123.478 119.914 0.191 0.000 2.509 81 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 81 V C 0.693 176.860 176.094 0.123 0.000 1.047 81 V CA -0.013 62.430 62.300 0.238 0.000 0.952 81 V CB 1.566 33.559 31.823 0.284 0.000 0.988 81 V HN 0.839 nan 8.190 nan 0.000 0.469 82 T N 2.479 117.048 114.554 0.026 0.000 2.661 82 T HA 0.659 5.009 4.350 -0.000 0.000 0.305 82 T C -1.141 173.481 174.700 -0.130 0.000 1.441 82 T CA 0.167 62.250 62.100 -0.029 0.000 0.999 82 T CB 1.912 70.767 68.868 -0.021 0.000 1.650 82 T HN 1.113 nan 8.240 nan 0.000 0.489 83 S N -0.555 115.085 115.700 -0.100 0.000 2.556 83 S HA 0.628 5.098 4.470 -0.000 0.000 0.271 83 S C 1.260 175.802 174.600 -0.097 0.000 1.135 83 S CA 0.021 58.145 58.200 -0.128 0.000 0.858 83 S CB 1.072 64.214 63.200 -0.096 0.000 1.114 83 S HN 1.260 nan 8.310 nan 0.000 0.468 84 G N 1.487 110.219 108.800 -0.113 0.000 2.491 84 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 84 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 84 G C -1.047 173.805 174.900 -0.080 0.000 1.180 84 G CA 1.263 46.304 45.100 -0.098 0.000 0.774 84 G HN 0.652 nan 8.290 nan 0.000 0.562 85 P HA -0.060 nan 4.420 nan 0.000 0.218 85 P C 1.909 179.184 177.300 -0.041 0.000 1.146 85 P CA 0.835 63.899 63.100 -0.060 0.000 0.813 85 P CB -0.012 31.655 31.700 -0.056 0.000 0.778 86 V N -1.175 118.715 119.914 -0.040 0.000 2.446 86 V HA -0.092 4.028 4.120 -0.000 0.000 0.244 86 V C 1.376 177.455 176.094 -0.025 0.000 1.039 86 V CA 0.941 63.225 62.300 -0.027 0.000 1.045 86 V CB -0.860 30.950 31.823 -0.022 0.000 0.681 86 V HN 0.036 nan 8.190 nan 0.000 0.459 87 L N 2.094 123.298 121.223 -0.032 0.000 2.462 87 L HA 0.123 4.463 4.340 -0.000 0.000 0.283 87 L C 1.161 178.015 176.870 -0.026 0.000 1.166 87 L CA -0.102 54.722 54.840 -0.028 0.000 0.964 87 L CB 0.419 42.459 42.059 -0.031 0.000 1.294 87 L HN 0.251 nan 8.230 nan 0.000 0.449 88 V N 0.273 120.174 119.914 -0.021 0.000 2.795 88 V HA 0.101 4.221 4.120 -0.000 0.000 0.243 88 V C 0.832 176.916 176.094 -0.016 0.000 1.069 88 V CA 0.241 62.530 62.300 -0.019 0.000 1.089 88 V CB -0.353 31.460 31.823 -0.016 0.000 0.756 88 V HN 0.719 nan 8.190 nan 0.000 0.471 89 K N 0.073 120.465 120.400 -0.014 0.000 2.207 89 K HA 0.490 4.810 4.320 -0.000 0.000 0.255 89 K C 0.218 176.810 176.600 -0.013 0.000 0.941 89 K CA -0.706 55.574 56.287 -0.012 0.000 0.825 89 K CB 2.264 34.758 32.500 -0.010 0.000 1.119 89 K HN 0.083 nan 8.250 nan 0.000 0.430 90 Q N 1.085 120.878 119.800 -0.011 0.000 2.197 90 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 90 Q C 1.885 177.877 176.000 -0.013 0.000 0.984 90 Q CA 1.992 57.789 55.803 -0.011 0.000 0.869 90 Q CB -0.400 28.333 28.738 -0.008 0.000 0.906 90 Q HN 1.016 nan 8.270 nan 0.000 0.426 91 G N 1.349 110.142 108.800 -0.012 0.000 2.422 91 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 91 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 91 G C 0.924 175.815 174.900 -0.015 0.000 1.146 91 G CA 1.052 46.145 45.100 -0.012 0.000 0.769 91 G HN 0.273 nan 8.290 nan 0.000 0.547 92 D N 0.185 120.575 120.400 -0.015 0.000 2.097 92 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 92 D C 2.307 178.592 176.300 -0.026 0.000 0.984 92 D CA 1.079 55.068 54.000 -0.017 0.000 0.826 92 D CB -0.326 40.464 40.800 -0.016 0.000 0.973 92 D HN 0.299 nan 8.370 nan 0.000 0.460 93 M N 1.235 120.819 119.600 -0.028 0.000 2.175 93 M HA -0.015 4.465 4.480 -0.000 0.000 0.264 93 M C 1.901 178.171 176.300 -0.050 0.000 1.063 93 M CA 1.213 56.490 55.300 -0.038 0.000 1.119 93 M CB -0.346 32.237 32.600 -0.027 0.000 1.377 93 M HN -0.029 nan 8.290 nan 0.000 0.415 94 A N -0.100 122.698 122.820 -0.036 0.000 1.877 94 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 94 A C 2.406 179.961 177.584 -0.049 0.000 1.186 94 A CA 2.108 54.122 52.037 -0.038 0.000 0.620 94 A CB -1.526 17.460 19.000 -0.023 0.000 0.822 94 A HN 0.644 nan 8.150 nan 0.000 0.443 95 A N -0.062 122.734 122.820 -0.039 0.000 1.940 95 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 95 A C 2.127 179.676 177.584 -0.058 0.000 1.176 95 A CA 1.693 53.708 52.037 -0.037 0.000 0.631 95 A CB -0.639 18.349 19.000 -0.021 0.000 0.814 95 A HN 0.540 nan 8.150 nan 0.000 0.446 96 I N -0.629 119.895 120.570 -0.077 0.000 2.193 96 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 96 I C 2.355 178.328 176.117 -0.238 0.000 1.084 96 I CA 1.049 62.274 61.300 -0.125 0.000 1.365 96 I CB -0.472 37.462 38.000 -0.110 0.000 1.064 96 I HN 0.258 nan 8.210 nan 0.000 0.410 97 L N 0.647 121.730 121.223 -0.233 0.000 2.081 97 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 97 L C 2.760 179.486 176.870 -0.240 0.000 1.080 97 L CA 2.085 56.737 54.840 -0.313 0.000 0.754 97 L CB -1.121 40.822 42.059 -0.194 0.000 0.893 97 L HN 0.469 nan 8.230 nan 0.000 0.433 98 T N -4.295 110.174 114.554 -0.141 0.000 3.055 98 T HA -0.077 4.273 4.350 -0.000 0.000 0.265 98 T C 1.785 176.430 174.700 -0.090 0.000 1.111 98 T CA 0.871 62.918 62.100 -0.088 0.000 1.118 98 T CB -0.247 68.592 68.868 -0.048 0.000 0.909 98 T HN 0.417 nan 8.240 nan 0.000 0.501 99 S N 0.617 116.242 115.700 -0.125 0.000 2.575 99 S HA 0.313 4.783 4.470 -0.000 0.000 0.215 99 S C 0.580 175.102 174.600 -0.131 0.000 0.966 99 S CA -0.679 57.475 58.200 -0.076 0.000 0.911 99 S CB -0.727 62.465 63.200 -0.014 0.000 0.780 99 S HN 0.516 nan 8.310 nan 0.000 0.514 100 L N 2.410 123.456 121.223 -0.294 0.000 2.410 100 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 100 L C 0.403 177.220 176.870 -0.089 0.000 1.152 100 L CA -0.033 54.606 54.840 -0.336 0.000 0.855 100 L CB 0.479 42.231 42.059 -0.511 0.000 1.129 100 L HN 0.293 nan 8.230 nan 0.000 0.463 101 E N 2.812 123.023 120.200 0.019 0.000 2.250 101 E HA 0.293 4.643 4.350 -0.000 0.000 0.269 101 E C -0.352 176.278 176.600 0.050 0.000 1.018 101 E CA -1.048 55.377 56.400 0.042 0.000 0.873 101 E CB 1.474 31.214 29.700 0.067 0.000 1.134 101 E HN 0.382 nan 8.360 nan 0.000 0.403 102 R N 0.583 121.097 120.500 0.023 0.000 2.494 102 R HA -0.059 4.281 4.340 -0.000 0.000 0.291 102 R C 0.734 177.052 176.300 0.030 0.000 0.953 102 R CA 1.486 57.589 56.100 0.005 0.000 1.098 102 R CB -0.317 29.965 30.300 -0.029 0.000 0.911 102 R HN 0.871 nan 8.270 nan 0.000 0.407 103 G N 3.057 111.882 108.800 0.042 0.000 2.205 103 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.261 103 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.261 103 G C -0.137 174.833 174.900 0.117 0.000 0.980 103 G CA 0.299 45.433 45.100 0.058 0.000 0.632 103 G HN 0.688 nan 8.290 nan 0.000 0.533 104 D N -0.142 120.354 120.400 0.160 0.000 2.378 104 D HA 0.435 5.075 4.640 -0.000 0.000 0.238 104 D C 0.605 177.067 176.300 0.270 0.000 1.180 104 D CA 0.119 54.244 54.000 0.208 0.000 0.895 104 D CB 1.425 42.370 40.800 0.242 0.000 1.192 104 D HN 0.159 nan 8.370 nan 0.000 0.438 105 V N 2.365 122.440 119.914 0.268 0.000 2.398 105 V HA 0.193 4.313 4.120 -0.000 0.000 0.286 105 V C -0.224 176.063 176.094 0.322 0.000 1.026 105 V CA -0.807 61.660 62.300 0.278 0.000 0.868 105 V CB 1.485 33.409 31.823 0.168 0.000 0.982 105 V HN 0.277 nan 8.190 nan 0.000 0.443 106 L N 6.923 128.356 121.223 0.349 0.000 2.272 106 L HA 0.535 4.875 4.340 -0.000 0.000 0.284 106 L C -0.876 176.180 176.870 0.309 0.000 1.045 106 L CA -0.083 54.911 54.840 0.255 0.000 0.842 106 L CB 0.574 42.730 42.059 0.163 0.000 1.224 106 L HN 0.521 nan 8.230 nan 0.000 0.430 107 F N 6.713 126.729 119.950 0.109 0.000 2.391 107 F HA 0.563 5.090 4.527 -0.000 0.000 0.359 107 F C -0.500 175.345 175.800 0.074 0.000 1.122 107 F CA -1.039 57.006 58.000 0.075 0.000 1.120 107 F CB 0.536 39.536 39.000 -0.000 0.000 1.142 107 F HN 0.354 nan 8.300 nan 0.000 0.483 108 I N 5.987 126.282 120.570 -0.459 0.000 2.371 108 I HA 0.161 4.331 4.170 -0.000 0.000 0.282 108 I C -0.529 175.182 176.117 -0.677 0.000 1.031 108 I CA -0.767 60.256 61.300 -0.461 0.000 1.180 108 I CB 0.958 38.878 38.000 -0.134 0.000 1.336 108 I HN 0.457 nan 8.210 nan 0.000 0.467 109 D N 5.676 125.580 120.400 -0.826 0.000 2.341 109 D HA 0.100 4.739 4.640 -0.000 0.000 0.245 109 D C 0.272 176.448 176.300 -0.208 0.000 1.106 109 D CA 0.446 54.146 54.000 -0.499 0.000 0.905 109 D CB 0.729 41.344 40.800 -0.307 0.000 1.202 109 D HN 0.548 nan 8.370 nan 0.000 0.426 110 E N 1.293 121.450 120.200 -0.070 0.000 2.297 110 E HA -0.267 4.082 4.350 -0.000 0.000 0.228 110 E C 1.002 177.520 176.600 -0.137 0.000 1.213 110 E CA 0.066 56.433 56.400 -0.056 0.000 0.712 110 E CB -1.511 28.118 29.700 -0.119 0.000 1.202 110 E HN 0.556 nan 8.360 nan 0.000 0.376 111 I N 1.058 121.620 120.570 -0.014 0.000 2.423 111 I HA -0.274 3.896 4.170 -0.000 0.000 0.254 111 I C 2.440 178.573 176.117 0.027 0.000 1.151 111 I CA 1.748 63.050 61.300 0.003 0.000 1.421 111 I CB -0.082 37.958 38.000 0.066 0.000 1.079 111 I HN 0.440 nan 8.210 nan 0.000 0.431 112 H N 0.513 119.583 119.070 0.001 0.000 2.559 112 H HA 0.001 4.557 4.556 -0.000 0.000 0.273 112 H C 1.289 176.620 175.328 0.005 0.000 1.000 112 H CA 0.353 56.408 56.048 0.011 0.000 1.195 112 H CB -0.581 29.185 29.762 0.006 0.000 1.368 112 H HN 0.405 nan 8.280 nan 0.000 0.592 113 R N 0.816 121.039 120.500 -0.462 0.000 2.391 113 R HA 0.288 4.628 4.340 -0.000 0.000 0.249 113 R C 0.037 176.251 176.300 -0.143 0.000 0.957 113 R CA -0.240 55.671 56.100 -0.315 0.000 1.093 113 R CB 0.386 30.469 30.300 -0.362 0.000 1.156 113 R HN 0.182 nan 8.270 nan 0.000 0.526 114 L N 2.881 124.050 121.223 -0.090 0.000 2.367 114 L HA 0.068 4.408 4.340 -0.000 0.000 0.275 114 L C 0.319 177.170 176.870 -0.032 0.000 1.129 114 L CA -0.519 54.292 54.840 -0.048 0.000 0.839 114 L CB 0.357 42.405 42.059 -0.018 0.000 1.133 114 L HN 0.226 nan 8.230 nan 0.000 0.453 115 N N 2.376 121.058 118.700 -0.030 0.000 2.444 115 N HA 0.029 4.769 4.740 -0.000 0.000 0.255 115 N C 0.673 176.172 175.510 -0.018 0.000 1.255 115 N CA -0.544 52.492 53.050 -0.023 0.000 0.933 115 N CB 0.677 39.151 38.487 -0.022 0.000 1.143 115 N HN 0.519 nan 8.380 nan 0.000 0.453 116 K N 0.555 120.944 120.400 -0.019 0.000 2.052 116 K HA -0.334 3.986 4.320 -0.000 0.000 0.215 116 K C 1.668 178.257 176.600 -0.020 0.000 1.053 116 K CA 2.035 58.308 56.287 -0.023 0.000 0.934 116 K CB -0.698 31.788 32.500 -0.024 0.000 0.717 116 K HN 0.668 nan 8.250 nan 0.000 0.450 117 A N 0.894 123.704 122.820 -0.016 0.000 1.848 117 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 117 A C 2.337 179.915 177.584 -0.008 0.000 1.220 117 A CA 2.915 54.945 52.037 -0.012 0.000 0.645 117 A CB -1.449 17.544 19.000 -0.012 0.000 0.842 117 A HN 0.401 nan 8.150 nan 0.000 0.451 118 V N -2.152 117.757 119.914 -0.010 0.000 2.469 118 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 118 V C 2.227 178.322 176.094 0.003 0.000 1.064 118 V CA 2.658 64.954 62.300 -0.007 0.000 1.066 118 V CB -0.936 30.879 31.823 -0.014 0.000 0.667 118 V HN 0.598 nan 8.190 nan 0.000 0.461 119 E N 0.677 120.878 120.200 0.002 0.000 2.051 119 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 119 E C 2.290 178.909 176.600 0.031 0.000 0.991 119 E CA 1.840 58.248 56.400 0.015 0.000 0.799 119 E CB -0.219 29.481 29.700 0.000 0.000 0.748 119 E HN 0.742 nan 8.360 nan 0.000 0.449 120 E N 0.686 120.891 120.200 0.009 0.000 2.110 120 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 120 E C 2.231 178.867 176.600 0.059 0.000 0.988 120 E CA 0.455 56.865 56.400 0.018 0.000 0.804 120 E CB -0.440 29.253 29.700 -0.013 0.000 0.745 120 E HN 0.202 nan 8.360 nan 0.000 0.458 121 L N 0.747 121.990 121.223 0.034 0.000 2.056 121 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 121 L C 2.329 179.219 176.870 0.034 0.000 1.078 121 L CA 1.142 55.999 54.840 0.028 0.000 0.749 121 L CB -0.566 41.499 42.059 0.009 0.000 0.901 121 L HN 0.103 nan 8.230 nan 0.000 0.433 122 L N -1.633 119.613 121.223 0.038 0.000 2.056 122 L HA -0.234 4.105 4.340 -0.000 0.000 0.207 122 L C 2.373 179.246 176.870 0.004 0.000 1.078 122 L CA 1.814 56.672 54.840 0.030 0.000 0.749 122 L CB -0.944 41.133 42.059 0.030 0.000 0.901 122 L HN 0.422 nan 8.230 nan 0.000 0.433 123 Y N -0.763 119.482 120.300 -0.090 0.000 2.207 123 Y HA -0.289 4.261 4.550 -0.000 0.000 0.287 123 Y C 2.902 178.722 175.900 -0.133 0.000 1.156 123 Y CA 1.981 60.004 58.100 -0.129 0.000 1.182 123 Y CB -0.391 38.011 38.460 -0.097 0.000 0.979 123 Y HN 0.346 nan 8.280 nan 0.000 0.521 124 S N -0.356 115.368 115.700 0.039 0.000 2.368 124 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 124 S C 2.192 176.716 174.600 -0.126 0.000 1.029 124 S CA 1.058 59.241 58.200 -0.028 0.000 0.988 124 S CB -0.709 62.511 63.200 0.032 0.000 0.838 124 S HN 0.594 nan 8.310 nan 0.000 0.462 125 A N 1.465 124.231 122.820 -0.089 0.000 2.067 125 A HA 0.102 4.422 4.320 -0.000 0.000 0.219 125 A C 1.891 179.296 177.584 -0.298 0.000 1.158 125 A CA 1.200 53.200 52.037 -0.061 0.000 0.661 125 A CB -0.768 18.291 19.000 0.098 0.000 0.801 125 A HN 0.816 nan 8.150 nan 0.000 0.452 126 I N -4.872 115.429 120.570 -0.448 0.000 3.812 126 I HA 0.230 4.399 4.170 -0.000 0.000 0.320 126 I C 1.127 176.810 176.117 -0.722 0.000 1.276 126 I CA 0.520 61.377 61.300 -0.737 0.000 1.164 126 I CB 0.143 37.690 38.000 -0.756 0.000 1.009 126 I HN 0.130 nan 8.210 nan 0.000 0.431 127 E N 1.774 121.623 120.200 -0.585 0.000 2.389 127 E HA -0.017 4.333 4.350 -0.000 0.000 0.199 127 E C 0.038 176.443 176.600 -0.326 0.000 0.978 127 E CA 0.856 56.996 56.400 -0.434 0.000 0.912 127 E CB 0.468 29.960 29.700 -0.347 0.000 0.907 127 E HN 0.808 nan 8.360 nan 0.000 0.494 128 D N -2.239 117.958 120.400 -0.339 0.000 2.557 128 D HA -0.002 4.638 4.640 -0.000 0.000 0.317 128 D C -0.396 175.938 176.300 0.057 0.000 1.403 128 D CA -0.494 53.441 54.000 -0.108 0.000 0.886 128 D CB -0.981 39.797 40.800 -0.036 0.000 1.363 128 D HN -0.013 nan 8.370 nan 0.000 0.458 129 F N 1.095 121.046 119.950 0.000 0.000 2.688 129 F HA -0.229 4.298 4.527 -0.000 0.000 0.276 129 F C 0.100 175.929 175.800 0.048 0.000 1.034 129 F CA 0.878 58.913 58.000 0.059 0.000 0.991 129 F CB -1.475 37.563 39.000 0.064 0.000 1.119 129 F HN 0.399 nan 8.300 nan 0.000 0.837 130 Q N 1.991 121.867 119.800 0.128 0.000 2.541 130 Q HA 0.695 5.035 4.340 -0.000 0.000 0.259 130 Q C -1.377 174.650 176.000 0.044 0.000 0.974 130 Q CA -0.945 54.909 55.803 0.086 0.000 0.955 130 Q CB 2.123 30.902 28.738 0.068 0.000 1.517 130 Q HN 0.480 nan 8.270 nan 0.000 0.412 131 I N -0.507 120.086 120.570 0.038 0.000 2.828 131 I HA 0.681 4.850 4.170 -0.000 0.000 0.302 131 I C -1.338 174.789 176.117 0.016 0.000 1.101 131 I CA -0.847 60.466 61.300 0.022 0.000 1.031 131 I CB 2.610 40.620 38.000 0.017 0.000 1.231 131 I HN 0.417 nan 8.210 nan 0.000 0.427 132 D N 7.023 127.430 120.400 0.012 0.000 2.462 132 D HA 0.616 5.256 4.640 -0.000 0.000 0.245 132 D C 0.244 176.548 176.300 0.006 0.000 1.122 132 D CA 0.078 54.083 54.000 0.009 0.000 0.864 132 D CB 1.817 42.622 40.800 0.009 0.000 1.098 132 D HN 0.699 nan 8.370 nan 0.000 0.541 147 D N 6.357 126.779 120.400 0.037 0.000 2.255 147 D HA 0.492 5.131 4.640 -0.000 0.000 0.249 147 D C -0.149 176.194 176.300 0.072 0.000 1.078 147 D CA -0.141 53.896 54.000 0.061 0.000 0.896 147 D CB 2.195 43.026 40.800 0.052 0.000 1.194 147 D HN 0.137 nan 8.370 nan 0.000 0.429 148 I N 1.590 122.240 120.570 0.133 0.000 2.460 148 I HA 0.107 4.277 4.170 -0.000 0.000 0.298 148 I C 0.634 176.856 176.117 0.176 0.000 0.989 148 I CA -0.809 60.587 61.300 0.161 0.000 1.173 148 I CB 1.180 39.340 38.000 0.265 0.000 1.338 148 I HN 0.069 nan 8.210 nan 0.000 0.456 149 Q N 5.398 125.256 119.800 0.097 0.000 2.332 149 Q HA 0.243 4.583 4.340 -0.000 0.000 0.263 149 Q C -2.221 173.792 176.000 0.021 0.000 0.979 149 Q CA -1.621 54.196 55.803 0.024 0.000 0.885 149 Q CB 0.288 29.030 28.738 0.008 0.000 1.218 149 Q HN 0.246 nan 8.270 nan 0.000 0.405 150 P HA -0.079 nan 4.420 nan 0.000 0.260 150 P C -0.963 176.251 177.300 -0.144 0.000 1.185 150 P CA 0.693 63.288 63.100 -0.841 0.000 0.763 150 P CB 0.001 31.249 31.700 -0.754 0.000 0.776 151 F N -0.136 119.783 119.950 -0.051 0.000 2.692 151 F HA 0.746 5.273 4.527 -0.000 0.000 0.320 151 F C -0.827 175.124 175.800 0.251 0.000 1.123 151 F CA -1.033 57.033 58.000 0.110 0.000 0.961 151 F CB 0.987 40.059 39.000 0.120 0.000 1.383 151 F HN -0.092 nan 8.300 nan 0.000 0.483 152 T N 2.988 117.709 114.554 0.278 0.000 2.770 152 T HA 0.478 4.828 4.350 -0.000 0.000 0.283 152 T C -1.089 173.859 174.700 0.413 0.000 0.988 152 T CA -0.351 61.886 62.100 0.227 0.000 0.957 152 T CB 1.179 70.145 68.868 0.163 0.000 0.930 152 T HN 0.697 nan 8.240 nan 0.000 0.443 153 L N 5.676 127.167 121.223 0.447 0.000 2.281 153 L HA 0.574 4.913 4.340 -0.000 0.000 0.285 153 L C -0.840 176.300 176.870 0.450 0.000 1.074 153 L CA -0.089 54.978 54.840 0.378 0.000 0.817 153 L CB 0.542 42.608 42.059 0.011 0.000 1.168 153 L HN 0.412 nan 8.230 nan 0.000 0.434 154 V N 5.800 125.959 119.914 0.409 0.000 2.350 154 V HA 0.698 4.818 4.120 -0.000 0.000 0.285 154 V C 0.603 176.915 176.094 0.362 0.000 1.014 154 V CA -0.265 62.260 62.300 0.375 0.000 0.831 154 V CB 1.022 33.043 31.823 0.331 0.000 1.000 154 V HN 0.939 nan 8.190 nan 0.000 0.433 155 G N 3.266 112.190 108.800 0.207 0.000 2.417 155 G HA2 0.787 4.747 3.960 -0.000 0.000 0.334 155 G HA3 0.787 4.747 3.960 -0.000 0.000 0.334 155 G C -0.688 174.223 174.900 0.017 0.000 1.150 155 G CA -0.349 44.790 45.100 0.065 0.000 0.923 155 G HN 1.051 nan 8.290 nan 0.000 0.485 156 A N 0.465 123.297 122.820 0.020 0.000 2.393 156 A HA 0.895 5.215 4.320 -0.000 0.000 0.306 156 A C -0.330 177.284 177.584 0.050 0.000 1.050 156 A CA -0.573 51.515 52.037 0.086 0.000 0.724 156 A CB 2.235 21.405 19.000 0.284 0.000 1.248 156 A HN 1.164 nan 8.150 nan 0.000 0.424 157 T N -0.526 114.049 114.554 0.035 0.000 2.853 157 T HA 0.477 4.827 4.350 -0.000 0.000 0.311 157 T C 1.125 175.807 174.700 -0.028 0.000 1.307 157 T CA 0.444 62.571 62.100 0.046 0.000 1.019 157 T CB 1.186 70.050 68.868 -0.007 0.000 1.264 157 T HN 1.218 nan 8.240 nan 0.000 0.497 158 T N 0.721 115.241 114.554 -0.057 0.000 2.995 158 T HA 0.185 4.534 4.350 -0.000 0.000 0.269 158 T C 0.826 175.460 174.700 -0.110 0.000 1.091 158 T CA 0.514 62.576 62.100 -0.062 0.000 1.128 158 T CB -0.012 68.837 68.868 -0.031 0.000 0.891 158 T HN 0.557 nan 8.240 nan 0.000 0.492 159 R N 0.631 121.025 120.500 -0.176 0.000 2.518 159 R HA 0.355 4.695 4.340 -0.000 0.000 0.287 159 R C 1.153 177.355 176.300 -0.162 0.000 1.135 159 R CA 0.278 56.287 56.100 -0.151 0.000 0.967 159 R CB 1.213 31.431 30.300 -0.136 0.000 1.212 159 R HN 0.155 nan 8.270 nan 0.000 0.422 160 S N 2.008 117.638 115.700 -0.116 0.000 2.402 160 S HA -0.139 4.331 4.470 -0.000 0.000 0.233 160 S C 1.742 176.301 174.600 -0.068 0.000 1.030 160 S CA 1.333 59.475 58.200 -0.096 0.000 1.003 160 S CB -0.214 62.937 63.200 -0.082 0.000 0.813 160 S HN 0.811 nan 8.310 nan 0.000 0.477 161 G N 1.187 109.947 108.800 -0.065 0.000 2.535 161 G HA2 0.056 4.016 3.960 -0.000 0.000 0.218 161 G HA3 0.056 4.016 3.960 -0.000 0.000 0.218 161 G C 1.280 176.154 174.900 -0.044 0.000 1.122 161 G CA 0.554 45.629 45.100 -0.041 0.000 0.769 161 G HN 0.550 nan 8.290 nan 0.000 0.549 162 L N -0.552 120.614 121.223 -0.094 0.000 2.291 162 L HA 0.147 4.487 4.340 -0.000 0.000 0.214 162 L C 0.741 177.623 176.870 0.020 0.000 1.120 162 L CA -0.307 54.475 54.840 -0.095 0.000 0.799 162 L CB -0.240 41.596 42.059 -0.371 0.000 0.925 162 L HN 0.101 nan 8.230 nan 0.000 0.446 163 L N -0.457 120.787 121.223 0.035 0.000 2.436 163 L HA 0.103 4.443 4.340 -0.000 0.000 0.265 163 L C 0.975 177.887 176.870 0.070 0.000 1.168 163 L CA 0.317 55.214 54.840 0.094 0.000 0.815 163 L CB 0.953 43.086 42.059 0.124 0.000 1.109 163 L HN 0.051 nan 8.230 nan 0.000 0.462 164 S N 0.234 115.975 115.700 0.069 0.000 2.584 164 S HA 0.087 4.557 4.470 -0.000 0.000 0.270 164 S C 1.209 175.834 174.600 0.042 0.000 1.346 164 S CA -0.229 57.993 58.200 0.036 0.000 1.018 164 S CB 0.724 63.929 63.200 0.008 0.000 0.899 164 S HN 0.569 nan 8.310 nan 0.000 0.542 165 S N 2.754 118.466 115.700 0.021 0.000 2.370 165 S HA -0.040 4.430 4.470 -0.000 0.000 0.226 165 S C -0.834 173.789 174.600 0.038 0.000 1.033 165 S CA 1.632 59.849 58.200 0.028 0.000 1.011 165 S CB -1.574 61.632 63.200 0.010 0.000 0.852 165 S HN 0.690 nan 8.310 nan 0.000 0.457 166 P HA -0.075 nan 4.420 nan 0.000 0.213 166 P C 1.693 179.076 177.300 0.140 0.000 1.170 166 P CA 0.618 63.723 63.100 0.008 0.000 0.898 166 P CB -0.089 31.491 31.700 -0.200 0.000 0.787 167 L N -0.024 121.271 121.223 0.120 0.000 2.012 167 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 167 L C 2.512 179.486 176.870 0.174 0.000 1.073 167 L CA 1.899 56.845 54.840 0.176 0.000 0.748 167 L CB -1.029 41.128 42.059 0.163 0.000 0.891 167 L HN -0.220 nan 8.230 nan 0.000 0.431 168 R N -1.100 119.534 120.500 0.222 0.000 2.127 168 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 168 R C 1.992 178.435 176.300 0.239 0.000 1.134 168 R CA 1.509 57.792 56.100 0.306 0.000 0.975 168 R CB -0.239 30.168 30.300 0.178 0.000 0.865 168 R HN 0.428 nan 8.270 nan 0.000 0.447 169 S N 0.262 116.045 115.700 0.139 0.000 2.555 169 S HA 0.035 4.505 4.470 -0.000 0.000 0.230 169 S C 1.294 175.924 174.600 0.050 0.000 0.978 169 S CA 0.411 58.668 58.200 0.095 0.000 0.934 169 S CB -0.003 63.243 63.200 0.077 0.000 0.766 169 S HN 0.299 nan 8.310 nan 0.000 0.533 170 R N 0.254 120.743 120.500 -0.018 0.000 2.210 170 R HA 0.222 4.562 4.340 -0.000 0.000 0.203 170 R C -0.228 175.954 176.300 -0.197 0.000 1.010 170 R CA 0.087 56.074 56.100 -0.189 0.000 1.008 170 R CB -0.469 29.586 30.300 -0.408 0.000 0.923 170 R HN 0.379 nan 8.270 nan 0.000 0.469 171 F N 0.171 120.151 119.950 0.050 0.000 2.444 171 F HA 0.220 4.747 4.527 -0.000 0.000 0.360 171 F C 1.775 177.604 175.800 0.047 0.000 1.106 171 F CA -0.219 57.825 58.000 0.073 0.000 1.170 171 F CB 1.347 40.381 39.000 0.056 0.000 1.113 171 F HN 0.027 nan 8.300 nan 0.000 0.521 172 G N 4.328 113.246 108.800 0.197 0.000 2.777 172 G HA2 0.137 4.097 3.960 -0.000 0.000 0.211 172 G HA3 0.137 4.097 3.960 -0.000 0.000 0.211 172 G C 0.383 175.339 174.900 0.094 0.000 1.149 172 G CA 0.135 45.294 45.100 0.099 0.000 0.785 172 G HN 0.532 nan 8.290 nan 0.000 0.536 173 I N 1.199 121.852 120.570 0.137 0.000 2.476 173 I HA 0.389 4.559 4.170 -0.000 0.000 0.281 173 I C -1.064 175.087 176.117 0.057 0.000 1.040 173 I CA -0.541 60.805 61.300 0.077 0.000 1.094 173 I CB 2.174 40.208 38.000 0.057 0.000 1.219 173 I HN -0.161 nan 8.210 nan 0.000 0.450 174 I N 7.071 127.652 120.570 0.018 0.000 2.355 174 I HA 0.397 4.567 4.170 -0.000 0.000 0.288 174 I C -0.621 175.465 176.117 -0.052 0.000 0.999 174 I CA -0.520 60.758 61.300 -0.037 0.000 1.163 174 I CB 1.477 39.463 38.000 -0.024 0.000 1.316 174 I HN 0.347 nan 8.210 nan 0.000 0.454 175 L N 6.704 127.880 121.223 -0.078 0.000 2.294 175 L HA 0.407 4.747 4.340 -0.000 0.000 0.283 175 L C -0.202 176.613 176.870 -0.092 0.000 1.015 175 L CA -0.627 54.164 54.840 -0.080 0.000 0.831 175 L CB 1.045 43.052 42.059 -0.087 0.000 1.217 175 L HN 0.473 nan 8.230 nan 0.000 0.420 176 E N 4.468 124.616 120.200 -0.087 0.000 2.044 176 E HA 0.311 4.661 4.350 -0.000 0.000 0.282 176 E C -0.650 175.880 176.600 -0.115 0.000 1.031 176 E CA -0.730 55.612 56.400 -0.097 0.000 0.824 176 E CB 1.829 31.479 29.700 -0.083 0.000 1.076 176 E HN 0.318 nan 8.360 nan 0.000 0.395 177 L N 3.260 124.403 121.223 -0.133 0.000 2.397 177 L HA 0.159 4.499 4.340 -0.000 0.000 0.271 177 L C 0.754 177.489 176.870 -0.226 0.000 1.148 177 L CA 0.517 55.256 54.840 -0.168 0.000 0.825 177 L CB 0.405 42.377 42.059 -0.145 0.000 1.117 177 L HN 0.297 nan 8.230 nan 0.000 0.456 178 D N 0.797 121.044 120.400 -0.255 0.000 2.467 178 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 178 D C -0.431 175.678 176.300 -0.319 0.000 1.038 178 D CA -0.413 53.424 54.000 -0.273 0.000 1.038 178 D CB 1.122 41.843 40.800 -0.130 0.000 1.278 178 D HN 0.085 nan 8.370 nan 0.000 0.564 179 F N 0.396 120.327 119.950 -0.031 0.000 2.553 179 F HA 0.063 4.590 4.527 -0.000 0.000 0.356 179 F C 0.841 176.632 175.800 -0.015 0.000 1.142 179 F CA -0.010 58.014 58.000 0.039 0.000 1.322 179 F CB 0.302 39.395 39.000 0.155 0.000 1.126 179 F HN 0.153 nan 8.300 nan 0.000 0.599 180 Y N 0.291 120.754 120.300 0.272 0.000 2.314 180 Y HA 0.231 4.781 4.550 -0.000 0.000 0.334 180 Y C 0.992 176.983 175.900 0.150 0.000 1.266 180 Y CA -0.750 57.449 58.100 0.164 0.000 1.391 180 Y CB 0.538 39.066 38.460 0.112 0.000 1.306 180 Y HN 0.580 nan 8.280 nan 0.000 0.558 181 T N -2.371 112.343 114.554 0.268 0.000 2.849 181 T HA 0.183 4.533 4.350 -0.000 0.000 0.284 181 T C 1.094 175.885 174.700 0.152 0.000 1.004 181 T CA -0.773 61.432 62.100 0.174 0.000 1.021 181 T CB 0.930 69.873 68.868 0.125 0.000 1.013 181 T HN 0.428 nan 8.240 nan 0.000 0.527 182 V N 1.446 121.421 119.914 0.103 0.000 2.332 182 V HA -0.134 3.985 4.120 -0.000 0.000 0.248 182 V C 2.790 178.917 176.094 0.054 0.000 1.055 182 V CA 2.363 64.704 62.300 0.069 0.000 1.038 182 V CB -0.989 30.865 31.823 0.051 0.000 0.651 182 V HN 1.000 nan 8.190 nan 0.000 0.450 183 K N 0.786 121.221 120.400 0.059 0.000 2.057 183 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 183 K C 1.967 178.596 176.600 0.049 0.000 1.049 183 K CA 1.908 58.223 56.287 0.047 0.000 0.931 183 K CB -0.366 32.164 32.500 0.049 0.000 0.714 183 K HN 0.576 nan 8.250 nan 0.000 0.440 184 E N 0.013 120.265 120.200 0.086 0.000 2.072 184 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 184 E C 2.032 178.634 176.600 0.003 0.000 0.985 184 E CA 1.304 57.761 56.400 0.095 0.000 0.801 184 E CB -0.128 29.719 29.700 0.246 0.000 0.750 184 E HN 0.241 nan 8.360 nan 0.000 0.452 185 L N 0.944 122.166 121.223 -0.001 0.000 2.046 185 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 185 L C 2.604 179.429 176.870 -0.075 0.000 1.077 185 L CA 1.210 55.997 54.840 -0.090 0.000 0.747 185 L CB -0.333 41.702 42.059 -0.039 0.000 0.896 185 L HN 0.055 nan 8.230 nan 0.000 0.432 186 K N 0.448 120.828 120.400 -0.032 0.000 2.057 186 K HA -0.217 4.103 4.320 -0.000 0.000 0.207 186 K C 1.940 178.516 176.600 -0.040 0.000 1.049 186 K CA 1.540 57.809 56.287 -0.030 0.000 0.931 186 K CB 0.047 32.542 32.500 -0.009 0.000 0.714 186 K HN 0.306 nan 8.250 nan 0.000 0.440 187 E N 0.318 120.497 120.200 -0.036 0.000 2.077 187 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 187 E C 1.990 178.545 176.600 -0.074 0.000 0.989 187 E CA 1.438 57.813 56.400 -0.041 0.000 0.800 187 E CB -0.076 29.611 29.700 -0.022 0.000 0.746 187 E HN 0.352 nan 8.360 nan 0.000 0.452 188 I N 0.719 121.220 120.570 -0.116 0.000 2.252 188 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 188 I C 2.245 178.287 176.117 -0.126 0.000 1.102 188 I CA 0.971 62.173 61.300 -0.163 0.000 1.385 188 I CB -0.164 37.674 38.000 -0.270 0.000 1.064 188 I HN 0.105 nan 8.210 nan 0.000 0.414 189 I N 0.634 121.142 120.570 -0.104 0.000 2.226 189 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 189 I C 2.448 178.529 176.117 -0.060 0.000 1.100 189 I CA 1.507 62.760 61.300 -0.078 0.000 1.374 189 I CB -0.357 37.605 38.000 -0.063 0.000 1.057 189 I HN 0.134 nan 8.210 nan 0.000 0.413 190 K N 0.216 120.585 120.400 -0.052 0.000 2.097 190 K HA -0.198 4.122 4.320 -0.000 0.000 0.206 190 K C 2.266 178.840 176.600 -0.044 0.000 1.049 190 K CA 1.111 57.373 56.287 -0.040 0.000 0.933 190 K CB -0.126 32.355 32.500 -0.031 0.000 0.717 190 K HN 0.046 nan 8.250 nan 0.000 0.442 191 R N 1.133 121.600 120.500 -0.056 0.000 2.075 191 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 191 R C 2.017 178.282 176.300 -0.058 0.000 1.126 191 R CA 1.595 57.660 56.100 -0.057 0.000 0.963 191 R CB -0.549 29.707 30.300 -0.073 0.000 0.858 191 R HN 0.196 nan 8.270 nan 0.000 0.435 192 A N 0.316 123.095 122.820 -0.068 0.000 1.877 192 A HA -0.092 4.227 4.320 -0.000 0.000 0.216 192 A C 2.380 179.936 177.584 -0.047 0.000 1.186 192 A CA 1.896 53.895 52.037 -0.064 0.000 0.620 192 A CB -1.194 17.763 19.000 -0.073 0.000 0.822 192 A HN 0.480 nan 8.150 nan 0.000 0.443 193 A N -0.802 121.992 122.820 -0.043 0.000 1.908 193 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 193 A C 2.496 180.063 177.584 -0.029 0.000 1.181 193 A CA 2.329 54.346 52.037 -0.033 0.000 0.627 193 A CB -1.078 17.905 19.000 -0.030 0.000 0.818 193 A HN 0.609 nan 8.150 nan 0.000 0.445 194 S N -0.487 115.195 115.700 -0.029 0.000 2.370 194 S HA -0.119 4.351 4.470 -0.000 0.000 0.226 194 S C 1.855 176.441 174.600 -0.025 0.000 1.033 194 S CA 1.590 59.775 58.200 -0.025 0.000 1.011 194 S CB -0.479 62.706 63.200 -0.025 0.000 0.852 194 S HN 0.493 nan 8.310 nan 0.000 0.457 195 L N 0.366 121.571 121.223 -0.030 0.000 2.291 195 L HA 0.118 4.458 4.340 -0.000 0.000 0.214 195 L C 2.114 178.968 176.870 -0.026 0.000 1.120 195 L CA 0.736 55.559 54.840 -0.028 0.000 0.799 195 L CB -0.313 41.725 42.059 -0.035 0.000 0.925 195 L HN 0.368 nan 8.230 nan 0.000 0.446 196 M N -0.608 118.976 119.600 -0.026 0.000 2.505 196 M HA 0.032 4.511 4.480 -0.000 0.000 0.230 196 M C -0.346 175.943 176.300 -0.019 0.000 1.153 196 M CA 0.245 55.531 55.300 -0.023 0.000 0.997 196 M CB 0.163 32.748 32.600 -0.025 0.000 1.606 196 M HN 0.117 nan 8.290 nan 0.000 0.481 197 D N 1.258 121.648 120.400 -0.018 0.000 2.723 197 D HA -0.104 4.536 4.640 -0.000 0.000 0.236 197 D C -0.567 175.725 176.300 -0.014 0.000 1.138 197 D CA 0.643 54.634 54.000 -0.015 0.000 0.676 197 D CB -1.726 39.067 40.800 -0.013 0.000 1.069 197 D HN 0.399 nan 8.370 nan 0.000 0.430 198 V N -3.165 116.739 119.914 -0.016 0.000 2.841 198 V HA 0.576 4.696 4.120 -0.000 0.000 0.310 198 V C 0.062 176.148 176.094 -0.015 0.000 1.090 198 V CA -1.067 61.225 62.300 -0.014 0.000 0.930 198 V CB 2.648 34.462 31.823 -0.015 0.000 1.014 198 V HN -0.009 nan 8.190 nan 0.000 0.425 199 E N 3.299 123.492 120.200 -0.012 0.000 2.313 199 E HA 0.710 5.060 4.350 -0.000 0.000 0.272 199 E C -0.896 175.697 176.600 -0.012 0.000 1.038 199 E CA -0.523 55.870 56.400 -0.011 0.000 0.863 199 E CB 2.756 32.451 29.700 -0.009 0.000 1.060 199 E HN 0.776 nan 8.360 nan 0.000 0.402 200 I N 0.973 121.535 120.570 -0.012 0.000 2.692 200 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 200 I C -1.032 175.079 176.117 -0.010 0.000 1.200 200 I CA -0.577 60.715 61.300 -0.012 0.000 1.036 200 I CB 1.805 39.795 38.000 -0.016 0.000 1.258 200 I HN 0.489 nan 8.210 nan 0.000 0.421 201 E N 4.386 124.581 120.200 -0.008 0.000 2.331 201 E HA 0.058 4.408 4.350 -0.000 0.000 0.272 201 E C -0.069 176.528 176.600 -0.006 0.000 1.036 201 E CA -0.143 56.254 56.400 -0.006 0.000 0.864 201 E CB 1.458 31.156 29.700 -0.003 0.000 1.035 201 E HN 0.667 nan 8.360 nan 0.000 0.408 202 D N 2.894 123.291 120.400 -0.004 0.000 2.133 202 D HA -0.256 4.384 4.640 -0.000 0.000 0.192 202 D C 1.758 178.057 176.300 -0.002 0.000 1.001 202 D CA 2.057 56.055 54.000 -0.003 0.000 0.844 202 D CB 0.090 40.890 40.800 -0.001 0.000 0.944 202 D HN 0.524 nan 8.370 nan 0.000 0.447 203 A N 0.264 123.084 122.820 -0.000 0.000 1.940 203 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 203 A C 2.386 179.971 177.584 0.001 0.000 1.176 203 A CA 2.374 54.412 52.037 0.002 0.000 0.631 203 A CB -1.107 17.895 19.000 0.003 0.000 0.814 203 A HN 0.385 nan 8.150 nan 0.000 0.446 204 A N -0.320 122.499 122.820 -0.002 0.000 1.897 204 A HA 0.243 4.563 4.320 -0.000 0.000 0.215 204 A C 2.511 180.091 177.584 -0.007 0.000 1.181 204 A CA 1.858 53.892 52.037 -0.004 0.000 0.620 204 A CB -1.013 17.983 19.000 -0.006 0.000 0.821 204 A HN 1.053 nan 8.150 nan 0.000 0.443 205 A N -0.065 122.749 122.820 -0.010 0.000 1.908 205 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 205 A C 1.964 179.541 177.584 -0.012 0.000 1.181 205 A CA 2.197 54.225 52.037 -0.015 0.000 0.627 205 A CB -0.516 18.474 19.000 -0.016 0.000 0.818 205 A HN 0.587 nan 8.150 nan 0.000 0.445 206 E N -0.432 119.765 120.200 -0.005 0.000 2.077 206 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 206 E C 1.971 178.573 176.600 0.003 0.000 0.989 206 E CA 1.680 58.081 56.400 0.001 0.000 0.800 206 E CB -0.331 29.372 29.700 0.006 0.000 0.746 206 E HN 0.604 nan 8.360 nan 0.000 0.452 207 M N -0.231 119.370 119.600 0.002 0.000 2.086 207 M HA -0.128 4.351 4.480 -0.000 0.000 0.261 207 M C 1.953 178.253 176.300 -0.002 0.000 1.067 207 M CA 1.627 56.930 55.300 0.004 0.000 1.116 207 M CB -0.114 32.489 32.600 0.005 0.000 1.348 207 M HN 0.207 nan 8.290 nan 0.000 0.407 208 I N 0.252 120.816 120.570 -0.010 0.000 2.179 208 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 208 I C 2.649 178.751 176.117 -0.025 0.000 1.088 208 I CA 1.257 62.546 61.300 -0.019 0.000 1.357 208 I CB -0.797 37.188 38.000 -0.025 0.000 1.051 208 I HN 0.386 nan 8.210 nan 0.000 0.409 209 A N 0.896 123.703 122.820 -0.022 0.000 1.908 209 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 209 A C 2.283 179.860 177.584 -0.011 0.000 1.181 209 A CA 1.800 53.825 52.037 -0.020 0.000 0.627 209 A CB -0.540 18.455 19.000 -0.009 0.000 0.818 209 A HN 0.344 nan 8.150 nan 0.000 0.445 210 K N -0.916 119.485 120.400 0.002 0.000 2.360 210 K HA -0.057 4.262 4.320 -0.000 0.000 0.201 210 K C 1.309 177.910 176.600 0.001 0.000 1.046 210 K CA 1.074 57.369 56.287 0.014 0.000 0.945 210 K CB -0.062 32.452 32.500 0.024 0.000 0.750 210 K HN 0.391 nan 8.250 nan 0.000 0.464 211 R N -0.511 119.977 120.500 -0.021 0.000 2.546 211 R HA 0.161 4.501 4.340 -0.000 0.000 0.320 211 R C 0.515 176.762 176.300 -0.088 0.000 1.021 211 R CA -0.080 55.996 56.100 -0.039 0.000 1.088 211 R CB 0.835 31.126 30.300 -0.015 0.000 1.278 211 R HN -0.083 nan 8.270 nan 0.000 0.557 212 S N 0.701 116.335 115.700 -0.109 0.000 2.597 212 S HA 0.122 4.592 4.470 -0.000 0.000 0.224 212 S C 0.233 174.685 174.600 -0.246 0.000 0.955 212 S CA -0.294 57.826 58.200 -0.133 0.000 0.933 212 S CB 0.135 63.285 63.200 -0.085 0.000 0.788 212 S HN 0.306 nan 8.310 nan 0.000 0.488 213 R N 0.744 120.953 120.500 -0.484 0.000 3.322 213 R HA -0.213 4.126 4.340 -0.000 0.000 0.253 213 R C 1.098 176.955 176.300 -0.738 0.000 0.987 213 R CA 0.306 55.681 56.100 -1.209 0.000 0.666 213 R CB -2.322 27.384 30.300 -0.990 0.000 1.072 213 R HN 0.587 nan 8.270 nan 0.000 0.447 214 G N -0.928 107.728 108.800 -0.239 0.000 2.200 214 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.268 214 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.268 214 G C 0.160 175.317 174.900 0.429 0.000 0.986 214 G CA 1.145 46.355 45.100 0.183 0.000 0.677 214 G HN 0.427 nan 8.290 nan 0.000 0.532 215 T N 0.022 114.704 114.554 0.214 0.000 2.770 215 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 215 T C 1.680 176.407 174.700 0.045 0.000 0.988 215 T CA 0.335 62.579 62.100 0.240 0.000 0.957 215 T CB 1.557 70.525 68.868 0.168 0.000 0.930 215 T HN 0.590 nan 8.240 nan 0.000 0.443 216 G N 2.316 111.082 108.800 -0.056 0.000 2.476 216 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.218 216 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.218 216 G C 1.505 176.316 174.900 -0.149 0.000 1.164 216 G CA 0.737 45.651 45.100 -0.311 0.000 0.768 216 G HN 0.677 nan 8.290 nan 0.000 0.560 217 R N 0.236 120.703 120.500 -0.055 0.000 2.091 217 R HA -0.031 4.309 4.340 -0.000 0.000 0.238 217 R C 2.542 178.815 176.300 -0.046 0.000 1.136 217 R CA 1.474 57.549 56.100 -0.041 0.000 0.959 217 R CB -0.371 29.929 30.300 -0.001 0.000 0.856 217 R HN 0.447 nan 8.270 nan 0.000 0.437 218 I N 0.817 121.364 120.570 -0.038 0.000 2.252 218 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 218 I C 2.634 178.715 176.117 -0.060 0.000 1.102 218 I CA 1.188 62.462 61.300 -0.045 0.000 1.385 218 I CB -0.434 37.535 38.000 -0.053 0.000 1.064 218 I HN 0.313 nan 8.210 nan 0.000 0.414 219 A N 1.208 123.980 122.820 -0.080 0.000 1.902 219 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 219 A C 2.288 179.823 177.584 -0.082 0.000 1.181 219 A CA 1.529 53.513 52.037 -0.087 0.000 0.623 219 A CB -0.797 18.131 19.000 -0.120 0.000 0.818 219 A HN 0.370 nan 8.150 nan 0.000 0.443 220 I N -1.039 119.476 120.570 -0.093 0.000 2.226 220 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 220 I C 2.774 178.857 176.117 -0.056 0.000 1.100 220 I CA 1.400 62.652 61.300 -0.081 0.000 1.374 220 I CB -0.319 37.627 38.000 -0.090 0.000 1.057 220 I HN 0.263 nan 8.210 nan 0.000 0.413 221 R N 0.450 120.922 120.500 -0.048 0.000 2.092 221 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 221 R C 2.298 178.580 176.300 -0.029 0.000 1.119 221 R CA 1.127 57.207 56.100 -0.033 0.000 0.970 221 R CB -0.253 30.032 30.300 -0.025 0.000 0.864 221 R HN 0.350 nan 8.270 nan 0.000 0.440 222 L N -0.229 120.974 121.223 -0.033 0.000 2.141 222 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 222 L C 2.150 179.004 176.870 -0.028 0.000 1.094 222 L CA 1.174 55.998 54.840 -0.028 0.000 0.763 222 L CB -0.459 41.582 42.059 -0.031 0.000 0.908 222 L HN 0.206 nan 8.230 nan 0.000 0.437 223 T N -0.506 114.026 114.554 -0.036 0.000 2.788 223 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 223 T C 1.894 176.576 174.700 -0.029 0.000 1.044 223 T CA 1.161 63.240 62.100 -0.035 0.000 1.139 223 T CB -0.054 68.787 68.868 -0.044 0.000 0.867 223 T HN 0.287 nan 8.240 nan 0.000 0.454 224 K N 0.580 120.963 120.400 -0.029 0.000 2.057 224 K HA 0.013 4.333 4.320 -0.000 0.000 0.207 224 K C 2.651 179.240 176.600 -0.018 0.000 1.049 224 K CA 0.781 57.054 56.287 -0.024 0.000 0.931 224 K CB -0.021 32.465 32.500 -0.024 0.000 0.714 224 K HN 0.079 nan 8.250 nan 0.000 0.440 225 R N 0.597 121.087 120.500 -0.016 0.000 2.075 225 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 225 R C 2.295 178.589 176.300 -0.011 0.000 1.126 225 R CA 0.889 56.982 56.100 -0.011 0.000 0.963 225 R CB -0.799 29.495 30.300 -0.009 0.000 0.858 225 R HN 0.065 nan 8.270 nan 0.000 0.435 226 V N 1.464 121.371 119.914 -0.013 0.000 2.490 226 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 226 V C 2.662 178.750 176.094 -0.011 0.000 1.061 226 V CA 1.579 63.872 62.300 -0.011 0.000 1.064 226 V CB -0.587 31.228 31.823 -0.013 0.000 0.670 226 V HN 0.306 nan 8.190 nan 0.000 0.461 227 R N 0.119 120.611 120.500 -0.014 0.000 2.096 227 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 227 R C 1.929 178.222 176.300 -0.011 0.000 1.127 227 R CA 1.927 58.019 56.100 -0.013 0.000 0.968 227 R CB -0.305 29.985 30.300 -0.016 0.000 0.861 227 R HN 0.494 nan 8.270 nan 0.000 0.440 228 D N 0.477 120.871 120.400 -0.010 0.000 2.144 228 D HA -0.183 4.456 4.640 -0.000 0.000 0.199 228 D C 1.738 178.035 176.300 -0.006 0.000 0.984 228 D CA 1.149 55.145 54.000 -0.008 0.000 0.834 228 D CB -0.151 40.645 40.800 -0.007 0.000 0.955 228 D HN 0.213 nan 8.370 nan 0.000 0.465 229 M N 0.574 120.171 119.600 -0.006 0.000 2.132 229 M HA -0.043 4.437 4.480 -0.000 0.000 0.263 229 M C 1.958 178.255 176.300 -0.005 0.000 1.065 229 M CA 1.045 56.343 55.300 -0.004 0.000 1.122 229 M CB -0.413 32.185 32.600 -0.004 0.000 1.365 229 M HN 0.046 nan 8.290 nan 0.000 0.411 230 L N -0.836 120.383 121.223 -0.006 0.000 2.042 230 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 230 L C 1.825 178.692 176.870 -0.006 0.000 1.076 230 L CA 1.968 56.804 54.840 -0.006 0.000 0.749 230 L CB -0.672 41.383 42.059 -0.008 0.000 0.893 230 L HN 0.356 nan 8.230 nan 0.000 0.432 231 T N -0.523 114.028 114.554 -0.006 0.000 2.708 231 T HA -0.175 4.174 4.350 -0.000 0.000 0.266 231 T C 1.882 176.579 174.700 -0.004 0.000 1.037 231 T CA 1.816 63.913 62.100 -0.006 0.000 1.146 231 T CB -0.496 68.368 68.868 -0.006 0.000 0.865 231 T HN 0.470 nan 8.240 nan 0.000 0.435 232 V N 1.552 121.464 119.914 -0.004 0.000 2.427 232 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 232 V C 2.550 178.642 176.094 -0.003 0.000 1.051 232 V CA 1.626 63.924 62.300 -0.003 0.000 1.048 232 V CB -1.476 30.345 31.823 -0.003 0.000 0.666 232 V HN 0.464 nan 8.190 nan 0.000 0.456 233 V N -2.585 117.327 119.914 -0.003 0.000 3.461 233 V HA 0.270 4.389 4.120 -0.000 0.000 0.267 233 V C 1.160 177.253 176.094 -0.003 0.000 1.186 233 V CA 0.539 62.838 62.300 -0.002 0.000 1.154 233 V CB -1.501 30.320 31.823 -0.002 0.000 0.802 233 V HN 0.751 nan 8.190 nan 0.000 0.474 234 K N 0.106 120.504 120.400 -0.003 0.000 3.372 234 K HA -0.126 4.193 4.320 -0.000 0.000 0.272 234 K C 0.240 176.838 176.600 -0.003 0.000 1.037 234 K CA 0.506 56.791 56.287 -0.003 0.000 0.777 234 K CB -1.962 30.536 32.500 -0.003 0.000 1.347 234 K HN 0.949 nan 8.250 nan 0.000 0.460 235 A N 0.983 123.801 122.820 -0.004 0.000 2.294 235 A HA 0.373 4.693 4.320 -0.000 0.000 0.330 235 A C 1.177 178.758 177.584 -0.004 0.000 1.133 235 A CA -0.215 51.820 52.037 -0.004 0.000 0.836 235 A CB 0.560 19.558 19.000 -0.004 0.000 1.190 235 A HN 0.420 nan 8.150 nan 0.000 0.492 236 D N 0.011 120.409 120.400 -0.004 0.000 2.289 236 D HA -0.008 4.632 4.640 -0.000 0.000 0.207 236 D C 0.460 176.757 176.300 -0.005 0.000 0.966 236 D CA 0.570 54.567 54.000 -0.004 0.000 0.868 236 D CB 0.160 40.957 40.800 -0.004 0.000 0.943 236 D HN 0.676 nan 8.370 nan 0.000 0.514 237 R N -0.579 119.918 120.500 -0.005 0.000 2.690 237 R HA 0.483 4.822 4.340 -0.000 0.000 0.269 237 R C -1.088 175.208 176.300 -0.006 0.000 1.037 237 R CA -0.880 55.217 56.100 -0.006 0.000 0.877 237 R CB 0.498 30.794 30.300 -0.006 0.000 1.255 237 R HN -0.175 nan 8.270 nan 0.000 0.467 238 I N 3.161 123.726 120.570 -0.008 0.000 2.517 238 I HA 0.074 4.244 4.170 -0.000 0.000 0.285 238 I C -0.229 175.884 176.117 -0.006 0.000 1.106 238 I CA -0.138 61.157 61.300 -0.007 0.000 1.402 238 I CB 0.212 38.206 38.000 -0.010 0.000 1.399 238 I HN 0.710 nan 8.210 nan 0.000 0.535 239 N N 2.333 121.031 118.700 -0.004 0.000 2.815 239 N HA 0.327 5.067 4.740 -0.000 0.000 0.315 239 N C 0.732 176.241 175.510 -0.001 0.000 1.320 239 N CA -0.510 52.538 53.050 -0.002 0.000 0.846 239 N CB 0.220 38.706 38.487 -0.001 0.000 1.344 239 N HN 0.484 nan 8.380 nan 0.000 0.593 240 T N -3.865 110.689 114.554 0.001 0.000 2.788 240 T HA -0.192 4.157 4.350 -0.000 0.000 0.268 240 T C 1.179 175.881 174.700 0.003 0.000 1.044 240 T CA 1.690 63.791 62.100 0.003 0.000 1.139 240 T CB -0.586 68.285 68.868 0.005 0.000 0.867 240 T HN 0.601 nan 8.240 nan 0.000 0.454 241 D N 1.521 121.923 120.400 0.003 0.000 2.092 241 D HA -0.083 4.557 4.640 -0.000 0.000 0.193 241 D C 1.965 178.267 176.300 0.002 0.000 0.994 241 D CA 1.204 55.206 54.000 0.003 0.000 0.828 241 D CB -0.489 40.312 40.800 0.002 0.000 0.963 241 D HN 0.506 nan 8.370 nan 0.000 0.450 242 I N -0.281 120.289 120.570 0.000 0.000 2.226 242 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 242 I C 2.395 178.512 176.117 -0.001 0.000 1.100 242 I CA 0.527 61.826 61.300 -0.001 0.000 1.374 242 I CB -0.163 37.836 38.000 -0.003 0.000 1.057 242 I HN 0.030 nan 8.210 nan 0.000 0.413 243 V N 0.980 120.893 119.914 -0.001 0.000 2.295 243 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 243 V C 2.395 178.490 176.094 0.002 0.000 1.049 243 V CA 1.664 63.964 62.300 -0.001 0.000 1.024 243 V CB -0.491 31.331 31.823 -0.001 0.000 0.648 243 V HN 0.359 nan 8.190 nan 0.000 0.447 244 L N -0.483 120.743 121.223 0.005 0.000 2.042 244 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 244 L C 2.627 179.502 176.870 0.007 0.000 1.076 244 L CA 1.806 56.651 54.840 0.008 0.000 0.749 244 L CB -0.612 41.453 42.059 0.009 0.000 0.893 244 L HN 0.296 nan 8.230 nan 0.000 0.432 245 K N -0.740 119.663 120.400 0.004 0.000 2.057 245 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 245 K C 2.068 178.670 176.600 0.003 0.000 1.049 245 K CA 1.832 58.121 56.287 0.004 0.000 0.931 245 K CB -0.304 32.198 32.500 0.002 0.000 0.714 245 K HN 0.304 nan 8.250 nan 0.000 0.440 246 T N 1.401 115.956 114.554 0.002 0.000 2.708 246 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 246 T C 1.818 176.521 174.700 0.004 0.000 1.037 246 T CA 1.102 63.203 62.100 0.001 0.000 1.146 246 T CB -0.054 68.813 68.868 -0.002 0.000 0.865 246 T HN 0.076 nan 8.240 nan 0.000 0.435 247 M N 1.381 120.985 119.600 0.005 0.000 2.149 247 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 247 M C 2.125 178.432 176.300 0.012 0.000 1.064 247 M CA 1.449 56.755 55.300 0.009 0.000 1.102 247 M CB -1.184 31.423 32.600 0.012 0.000 1.369 247 M HN 0.401 nan 8.290 nan 0.000 0.408 248 E N -0.367 119.839 120.200 0.010 0.000 2.077 248 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 248 E C 2.141 178.746 176.600 0.008 0.000 0.989 248 E CA 1.208 57.613 56.400 0.009 0.000 0.800 248 E CB -0.089 29.616 29.700 0.007 0.000 0.746 248 E HN 0.264 nan 8.360 nan 0.000 0.452 249 V N 1.328 121.246 119.914 0.007 0.000 2.427 249 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 249 V C 2.090 178.189 176.094 0.009 0.000 1.051 249 V CA 1.384 63.688 62.300 0.006 0.000 1.048 249 V CB -0.316 31.510 31.823 0.004 0.000 0.666 249 V HN 0.277 nan 8.190 nan 0.000 0.456 250 L N -0.121 121.108 121.223 0.010 0.000 2.554 250 L HA 0.167 4.507 4.340 -0.000 0.000 0.226 250 L C 1.102 177.983 176.870 0.019 0.000 1.137 250 L CA 0.434 55.282 54.840 0.014 0.000 0.863 250 L CB -0.575 41.491 42.059 0.011 0.000 0.985 250 L HN 0.513 nan 8.230 nan 0.000 0.451 251 N N 0.747 119.458 118.700 0.018 0.000 2.758 251 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 251 N C -0.769 174.757 175.510 0.026 0.000 1.076 251 N CA 0.326 53.388 53.050 0.020 0.000 0.696 251 N CB -0.756 37.744 38.487 0.022 0.000 0.979 251 N HN 0.071 nan 8.380 nan 0.000 0.550 252 I N 1.465 122.050 120.570 0.025 0.000 2.339 252 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 252 I C 0.784 176.924 176.117 0.038 0.000 0.994 252 I CA -0.661 60.656 61.300 0.028 0.000 1.191 252 I CB 1.075 39.085 38.000 0.017 0.000 1.343 252 I HN 0.280 nan 8.210 nan 0.000 0.458 253 D N 3.919 124.355 120.400 0.060 0.000 2.447 253 D HA 0.050 4.690 4.640 -0.000 0.000 0.265 253 D C 0.719 177.080 176.300 0.100 0.000 1.250 253 D CA -0.347 53.710 54.000 0.095 0.000 1.046 253 D CB 0.496 41.391 40.800 0.159 0.000 1.095 253 D HN 0.558 nan 8.370 nan 0.000 0.555 254 D N -1.546 118.937 120.400 0.138 0.000 2.351 254 D HA -0.164 4.476 4.640 -0.000 0.000 0.216 254 D C 0.805 177.162 176.300 0.095 0.000 0.968 254 D CA 0.860 54.927 54.000 0.111 0.000 0.899 254 D CB -0.172 40.703 40.800 0.125 0.000 0.907 254 D HN 0.348 nan 8.370 nan 0.000 0.514 255 E N -0.497 119.757 120.200 0.090 0.000 2.476 255 E HA 0.196 4.545 4.350 -0.000 0.000 0.196 255 E C 1.493 178.126 176.600 0.056 0.000 1.029 255 E CA 0.354 56.787 56.400 0.055 0.000 0.896 255 E CB 0.537 30.181 29.700 -0.093 0.000 1.012 255 E HN 0.446 nan 8.360 nan 0.000 0.475 256 G N 1.556 110.371 108.800 0.025 0.000 2.184 256 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.264 256 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.264 256 G C 0.410 175.291 174.900 -0.033 0.000 0.975 256 G CA 0.298 45.382 45.100 -0.027 0.000 0.642 256 G HN 0.255 nan 8.290 nan 0.000 0.536 257 L N 1.639 122.856 121.223 -0.010 0.000 2.416 257 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 257 L C 0.906 177.790 176.870 0.023 0.000 1.161 257 L CA -0.271 54.559 54.840 -0.017 0.000 0.845 257 L CB 0.428 42.436 42.059 -0.085 0.000 1.119 257 L HN 0.447 nan 8.230 nan 0.000 0.464 258 D N 0.833 121.264 120.400 0.052 0.000 2.539 258 D HA 0.056 4.696 4.640 -0.000 0.000 0.276 258 D C 0.770 177.109 176.300 0.065 0.000 1.206 258 D CA -0.630 53.414 54.000 0.074 0.000 1.081 258 D CB 0.563 41.435 40.800 0.120 0.000 1.142 258 D HN 0.533 nan 8.370 nan 0.000 0.595 259 E N -0.928 119.320 120.200 0.080 0.000 2.049 259 E HA -0.225 4.125 4.350 -0.000 0.000 0.198 259 E C 1.743 178.391 176.600 0.079 0.000 1.007 259 E CA 1.303 57.746 56.400 0.071 0.000 0.809 259 E CB -0.438 29.312 29.700 0.082 0.000 0.749 259 E HN 0.423 nan 8.360 nan 0.000 0.450 260 F N 1.257 121.167 119.950 -0.068 0.000 2.259 260 F HA -0.085 4.442 4.527 -0.000 0.000 0.298 260 F C 1.716 177.394 175.800 -0.203 0.000 1.088 260 F CA 1.469 59.357 58.000 -0.187 0.000 1.358 260 F CB -0.167 38.617 39.000 -0.361 0.000 1.040 260 F HN 0.062 nan 8.300 nan 0.000 0.505 261 D N 0.026 120.348 120.400 -0.132 0.000 2.117 261 D HA -0.155 4.484 4.640 -0.000 0.000 0.197 261 D C 2.384 178.542 176.300 -0.237 0.000 0.987 261 D CA 1.159 55.062 54.000 -0.162 0.000 0.829 261 D CB -0.219 40.572 40.800 -0.015 0.000 0.961 261 D HN 0.326 nan 8.370 nan 0.000 0.460 262 R N 0.561 120.965 120.500 -0.160 0.000 2.115 262 R HA -0.047 4.293 4.340 -0.000 0.000 0.230 262 R C 2.249 178.444 176.300 -0.173 0.000 1.111 262 R CA 0.653 56.669 56.100 -0.140 0.000 0.976 262 R CB -0.021 30.240 30.300 -0.065 0.000 0.870 262 R HN 0.101 nan 8.270 nan 0.000 0.445 263 K N 1.127 121.396 120.400 -0.219 0.000 2.097 263 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 263 K C 1.932 178.341 176.600 -0.317 0.000 1.050 263 K CA 1.038 57.194 56.287 -0.219 0.000 0.938 263 K CB 0.040 32.443 32.500 -0.162 0.000 0.718 263 K HN 0.079 nan 8.250 nan 0.000 0.442 264 I N 1.082 121.347 120.570 -0.509 0.000 2.179 264 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 264 I C 2.102 178.065 176.117 -0.257 0.000 1.088 264 I CA 1.170 62.208 61.300 -0.436 0.000 1.357 264 I CB -0.204 37.492 38.000 -0.506 0.000 1.051 264 I HN 0.156 nan 8.210 nan 0.000 0.409 265 L N 0.331 121.405 121.223 -0.248 0.000 2.093 265 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 265 L C 2.492 179.195 176.870 -0.278 0.000 1.085 265 L CA 1.422 56.122 54.840 -0.232 0.000 0.755 265 L CB -0.594 41.332 42.059 -0.222 0.000 0.904 265 L HN 0.165 nan 8.230 nan 0.000 0.435 266 K N -0.593 119.664 120.400 -0.238 0.000 2.148 266 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 266 K C 2.098 178.602 176.600 -0.161 0.000 1.050 266 K CA 1.520 57.667 56.287 -0.232 0.000 0.942 266 K CB -0.227 32.231 32.500 -0.069 0.000 0.724 266 K HN 0.241 nan 8.250 nan 0.000 0.446 267 T N 1.791 116.279 114.554 -0.110 0.000 2.777 267 T HA -0.056 4.294 4.350 -0.000 0.000 0.266 267 T C 1.898 176.627 174.700 0.048 0.000 1.040 267 T CA 0.979 63.064 62.100 -0.025 0.000 1.141 267 T CB -0.112 68.756 68.868 -0.000 0.000 0.868 267 T HN 0.129 nan 8.240 nan 0.000 0.444 268 I N 0.423 120.992 120.570 -0.003 0.000 2.252 268 I HA -0.103 4.067 4.170 -0.000 0.000 0.245 268 I C 2.236 178.351 176.117 -0.003 0.000 1.102 268 I CA 1.167 62.501 61.300 0.056 0.000 1.385 268 I CB -0.357 37.612 38.000 -0.052 0.000 1.064 268 I HN 0.214 nan 8.210 nan 0.000 0.414 269 I N 0.661 121.118 120.570 -0.187 0.000 2.113 269 I HA -0.287 3.883 4.170 -0.000 0.000 0.238 269 I C 2.512 178.565 176.117 -0.108 0.000 1.070 269 I CA 1.726 62.861 61.300 -0.276 0.000 1.332 269 I CB -0.321 37.234 38.000 -0.740 0.000 1.044 269 I HN 0.250 nan 8.210 nan 0.000 0.402 270 E N 0.422 120.559 120.200 -0.105 0.000 2.033 270 E HA -0.130 4.220 4.350 -0.000 0.000 0.189 270 E C 2.209 178.773 176.600 -0.060 0.000 0.979 270 E CA 0.989 57.374 56.400 -0.025 0.000 0.802 270 E CB 0.103 29.812 29.700 0.014 0.000 0.763 270 E HN 0.329 nan 8.360 nan 0.000 0.449 271 I N 0.021 120.520 120.570 -0.119 0.000 2.406 271 I HA -0.164 4.005 4.170 -0.000 0.000 0.249 271 I C 1.310 177.133 176.117 -0.490 0.000 1.122 271 I CA 1.454 62.561 61.300 -0.320 0.000 1.431 271 I CB -0.658 37.082 38.000 -0.433 0.000 1.087 271 I HN 0.136 nan 8.210 nan 0.000 0.424 272 Y N 0.080 120.369 120.300 -0.019 0.000 2.555 272 Y HA 0.354 4.904 4.550 -0.000 0.000 0.259 272 Y C 1.076 176.979 175.900 0.005 0.000 1.179 272 Y CA -0.360 57.735 58.100 -0.009 0.000 1.230 272 Y CB 0.110 38.559 38.460 -0.017 0.000 1.146 272 Y HN 0.062 nan 8.280 nan 0.000 0.526 273 R N 0.664 121.220 120.500 0.093 0.000 3.641 273 R HA -0.248 4.091 4.340 -0.000 0.000 0.286 273 R C 1.093 177.478 176.300 0.143 0.000 1.153 273 R CA 0.793 56.953 56.100 0.101 0.000 0.775 273 R CB -1.449 28.898 30.300 0.079 0.000 1.215 273 R HN 0.779 nan 8.270 nan 0.000 0.474 274 G N -2.536 106.345 108.800 0.135 0.000 2.175 274 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.244 274 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.244 274 G C 0.815 175.776 174.900 0.101 0.000 0.982 274 G CA 0.407 45.596 45.100 0.149 0.000 0.641 274 G HN 1.620 nan 8.290 nan 0.000 0.527 275 G N -0.563 108.300 108.800 0.105 0.000 2.685 275 G HA2 0.317 4.277 3.960 -0.000 0.000 0.387 275 G HA3 0.317 4.277 3.960 -0.000 0.000 0.387 275 G C -1.907 173.028 174.900 0.058 0.000 1.324 275 G CA 0.186 45.322 45.100 0.060 0.000 0.878 275 G HN 1.118 nan 8.290 nan 0.000 0.527 276 P HA 0.503 nan 4.420 nan 0.000 0.275 276 P C -0.601 176.670 177.300 -0.048 0.000 1.227 276 P CA -0.114 62.980 63.100 -0.008 0.000 0.781 276 P CB 1.795 33.491 31.700 -0.007 0.000 0.906 277 V N 2.534 122.369 119.914 -0.132 0.000 2.709 277 V HA 0.636 4.755 4.120 -0.000 0.000 0.308 277 V C 0.260 176.218 176.094 -0.226 0.000 1.062 277 V CA -0.536 61.589 62.300 -0.291 0.000 0.901 277 V CB 1.875 33.282 31.823 -0.695 0.000 1.003 277 V HN 0.795 nan 8.190 nan 0.000 0.425 278 G N 3.767 112.451 108.800 -0.193 0.000 2.544 278 G HA2 0.319 4.279 3.960 -0.000 0.000 0.242 278 G HA3 0.319 4.279 3.960 -0.000 0.000 0.242 278 G C 0.556 175.380 174.900 -0.126 0.000 1.247 278 G CA 0.171 45.200 45.100 -0.119 0.000 0.840 278 G HN 1.002 nan 8.290 nan 0.000 0.578 279 L N 1.282 122.462 121.223 -0.070 0.000 2.012 279 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 279 L C 2.323 179.173 176.870 -0.034 0.000 1.073 279 L CA 1.919 56.732 54.840 -0.045 0.000 0.748 279 L CB -0.539 41.513 42.059 -0.013 0.000 0.891 279 L HN 0.532 nan 8.230 nan 0.000 0.431 280 N N 0.133 118.818 118.700 -0.024 0.000 2.166 280 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 280 N C 1.794 177.299 175.510 -0.009 0.000 1.019 280 N CA 1.525 54.571 53.050 -0.006 0.000 0.856 280 N CB -0.437 38.052 38.487 0.002 0.000 0.993 280 N HN 0.566 nan 8.380 nan 0.000 0.426 281 A N 0.908 123.703 122.820 -0.042 0.000 1.897 281 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 281 A C 2.213 179.771 177.584 -0.043 0.000 1.181 281 A CA 0.784 52.802 52.037 -0.032 0.000 0.620 281 A CB -0.648 18.303 19.000 -0.081 0.000 0.821 281 A HN 0.218 nan 8.150 nan 0.000 0.443 282 L N -0.074 121.058 121.223 -0.151 0.000 2.046 282 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 282 L C 2.608 179.483 176.870 0.008 0.000 1.077 282 L CA 2.210 56.980 54.840 -0.115 0.000 0.747 282 L CB -0.862 41.094 42.059 -0.171 0.000 0.896 282 L HN 0.331 nan 8.230 nan 0.000 0.432 283 A N -0.407 122.423 122.820 0.017 0.000 1.902 283 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 283 A C 2.459 180.084 177.584 0.068 0.000 1.181 283 A CA 1.878 53.950 52.037 0.059 0.000 0.623 283 A CB -1.200 17.832 19.000 0.055 0.000 0.818 283 A HN 0.585 nan 8.150 nan 0.000 0.443 284 A N -0.676 122.179 122.820 0.058 0.000 1.902 284 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 284 A C 2.420 180.052 177.584 0.079 0.000 1.181 284 A CA 2.025 54.099 52.037 0.063 0.000 0.623 284 A CB -0.825 18.209 19.000 0.058 0.000 0.818 284 A HN 0.445 nan 8.150 nan 0.000 0.443 285 S N -0.351 115.413 115.700 0.108 0.000 2.402 285 S HA -0.018 4.451 4.470 -0.000 0.000 0.229 285 S C 1.616 176.276 174.600 0.100 0.000 1.021 285 S CA 1.241 59.515 58.200 0.123 0.000 0.974 285 S CB -0.309 63.024 63.200 0.222 0.000 0.800 285 S HN 0.510 nan 8.310 nan 0.000 0.484 286 L N 0.348 121.635 121.223 0.106 0.000 2.509 286 L HA 0.199 4.539 4.340 -0.000 0.000 0.222 286 L C 1.586 178.531 176.870 0.125 0.000 1.123 286 L CA 0.398 55.318 54.840 0.134 0.000 0.856 286 L CB -0.459 41.710 42.059 0.182 0.000 0.985 286 L HN 0.475 nan 8.230 nan 0.000 0.456 287 G N 1.148 110.000 108.800 0.087 0.000 2.198 287 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.257 287 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.257 287 G C 0.049 174.974 174.900 0.043 0.000 1.042 287 G CA 0.306 45.440 45.100 0.056 0.000 0.791 287 G HN 0.298 nan 8.290 nan 0.000 0.502 288 V N -4.318 115.636 119.914 0.066 0.000 3.102 288 V HA 0.862 4.982 4.120 -0.000 0.000 0.312 288 V C 0.206 176.338 176.094 0.063 0.000 1.135 288 V CA -1.579 60.749 62.300 0.047 0.000 1.022 288 V CB 1.889 33.747 31.823 0.058 0.000 1.056 288 V HN 0.269 nan 8.190 nan 0.000 0.436 289 E N 0.937 121.170 120.200 0.056 0.000 2.383 289 E HA 0.440 4.790 4.350 -0.000 0.000 0.264 289 E C 1.295 177.944 176.600 0.082 0.000 1.050 289 E CA 0.204 56.640 56.400 0.060 0.000 0.896 289 E CB 1.674 31.405 29.700 0.052 0.000 0.982 289 E HN 0.940 nan 8.360 nan 0.000 0.424 290 A N 3.518 126.379 122.820 0.069 0.000 1.917 290 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 290 A C 1.515 179.154 177.584 0.091 0.000 1.182 290 A CA 2.009 54.089 52.037 0.072 0.000 0.633 290 A CB -0.393 18.637 19.000 0.051 0.000 0.819 290 A HN 0.633 nan 8.150 nan 0.000 0.448 291 D N -0.736 119.718 120.400 0.090 0.000 2.149 291 D HA -0.092 4.548 4.640 -0.000 0.000 0.198 291 D C 2.025 178.404 176.300 0.132 0.000 0.990 291 D CA 1.781 55.843 54.000 0.102 0.000 0.839 291 D CB -0.617 40.243 40.800 0.100 0.000 0.948 291 D HN 0.429 nan 8.370 nan 0.000 0.460 292 T N 0.549 115.194 114.554 0.152 0.000 2.803 292 T HA -0.096 4.253 4.350 -0.000 0.000 0.269 292 T C 2.081 176.991 174.700 0.350 0.000 1.052 292 T CA 0.635 62.872 62.100 0.228 0.000 1.136 292 T CB -0.115 68.880 68.868 0.211 0.000 0.864 292 T HN 0.139 nan 8.240 nan 0.000 0.467 293 L N 1.007 122.396 121.223 0.277 0.000 2.034 293 L HA -0.040 4.300 4.340 -0.000 0.000 0.203 293 L C 2.957 179.953 176.870 0.210 0.000 1.074 293 L CA 1.433 56.440 54.840 0.278 0.000 0.748 293 L CB -0.637 41.523 42.059 0.168 0.000 0.905 293 L HN 0.332 nan 8.230 nan 0.000 0.439 294 S N -0.706 115.077 115.700 0.138 0.000 2.423 294 S HA -0.142 4.328 4.470 -0.000 0.000 0.231 294 S C 1.543 176.201 174.600 0.096 0.000 1.014 294 S CA 1.079 59.339 58.200 0.100 0.000 0.965 294 S CB -0.269 62.969 63.200 0.064 0.000 0.785 294 S HN 0.496 nan 8.310 nan 0.000 0.495 295 E N 0.248 120.510 120.200 0.102 0.000 2.340 295 E HA 0.155 4.505 4.350 -0.000 0.000 0.198 295 E C 1.668 178.314 176.600 0.077 0.000 0.961 295 E CA 0.494 56.938 56.400 0.074 0.000 0.905 295 E CB 0.225 29.963 29.700 0.064 0.000 0.884 295 E HN 0.414 nan 8.360 nan 0.000 0.491 296 V N -0.195 119.778 119.914 0.097 0.000 2.627 296 V HA -0.049 4.071 4.120 -0.000 0.000 0.239 296 V C 1.454 177.506 176.094 -0.070 0.000 1.077 296 V CA 0.982 63.276 62.300 -0.011 0.000 1.103 296 V CB -0.306 31.468 31.823 -0.082 0.000 0.802 296 V HN 0.144 nan 8.190 nan 0.000 0.482 297 Y N 0.719 121.132 120.300 0.187 0.000 2.343 297 Y HA 0.077 4.627 4.550 -0.000 0.000 0.294 297 Y C 2.565 178.564 175.900 0.165 0.000 1.122 297 Y CA 0.897 59.112 58.100 0.193 0.000 1.173 297 Y CB -0.068 38.521 38.460 0.216 0.000 1.077 297 Y HN 0.203 nan 8.280 nan 0.000 0.542 298 E N 0.277 120.646 120.200 0.282 0.000 2.118 298 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 298 E C -0.767 175.944 176.600 0.185 0.000 0.992 298 E CA 1.362 57.873 56.400 0.186 0.000 0.804 298 E CB -1.242 28.536 29.700 0.130 0.000 0.741 298 E HN 0.382 nan 8.360 nan 0.000 0.458 299 P HA -0.225 nan 4.420 nan 0.000 0.216 299 P C 1.136 178.658 177.300 0.370 0.000 1.157 299 P CA 1.297 64.587 63.100 0.317 0.000 0.880 299 P CB -0.115 31.800 31.700 0.359 0.000 0.791 300 Y N -0.171 120.252 120.300 0.206 0.000 2.263 300 Y HA -0.086 4.464 4.550 -0.000 0.000 0.292 300 Y C 2.084 177.968 175.900 -0.025 0.000 1.130 300 Y CA 1.194 59.175 58.100 -0.199 0.000 1.179 300 Y CB -0.968 37.324 38.460 -0.281 0.000 0.998 300 Y HN -0.220 nan 8.280 nan 0.000 0.532 301 L N -0.574 120.675 121.223 0.043 0.000 2.042 301 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 301 L C 2.343 179.211 176.870 -0.004 0.000 1.076 301 L CA 1.385 56.274 54.840 0.082 0.000 0.749 301 L CB -0.691 41.443 42.059 0.124 0.000 0.893 301 L HN 0.294 nan 8.230 nan 0.000 0.432 302 L N -0.934 120.281 121.223 -0.013 0.000 2.005 302 L HA -0.226 4.114 4.340 -0.000 0.000 0.207 302 L C 2.687 179.493 176.870 -0.106 0.000 1.072 302 L CA 1.064 55.888 54.840 -0.027 0.000 0.744 302 L CB -0.506 41.569 42.059 0.026 0.000 0.895 302 L HN 0.227 nan 8.230 nan 0.000 0.433 303 Q N 0.544 120.258 119.800 -0.144 0.000 2.077 303 Q HA -0.191 4.148 4.340 -0.000 0.000 0.206 303 Q C 1.962 177.750 176.000 -0.354 0.000 0.989 303 Q CA 2.142 57.827 55.803 -0.197 0.000 0.853 303 Q CB -0.278 28.336 28.738 -0.207 0.000 0.907 303 Q HN 0.458 nan 8.270 nan 0.000 0.418 304 A N -1.025 121.435 122.820 -0.599 0.000 2.235 304 A HA 0.374 4.694 4.320 -0.000 0.000 0.208 304 A C 1.333 178.559 177.584 -0.597 0.000 1.172 304 A CA 0.713 52.385 52.037 -0.609 0.000 0.786 304 A CB -0.833 17.733 19.000 -0.724 0.000 0.804 304 A HN 0.690 nan 8.150 nan 0.000 0.479 305 G N -1.854 106.712 108.800 -0.390 0.000 2.198 305 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 305 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 305 G C 0.344 175.026 174.900 -0.364 0.000 1.042 305 G CA 0.576 45.477 45.100 -0.333 0.000 0.791 305 G HN 0.495 nan 8.290 nan 0.000 0.502 306 F N -1.451 118.432 119.950 -0.113 0.000 2.656 306 F HA 0.555 5.081 4.527 -0.000 0.000 0.291 306 F C 1.246 177.008 175.800 -0.063 0.000 1.122 306 F CA 0.080 58.035 58.000 -0.076 0.000 1.427 306 F CB 0.410 39.362 39.000 -0.079 0.000 1.125 306 F HN 0.270 nan 8.300 nan 0.000 0.583 307 L N -0.601 120.681 121.223 0.099 0.000 2.350 307 L HA 0.850 5.190 4.340 -0.000 0.000 0.260 307 L C -1.028 175.850 176.870 0.013 0.000 1.015 307 L CA -0.786 54.082 54.840 0.047 0.000 0.821 307 L CB 1.993 44.077 42.059 0.042 0.000 1.370 307 L HN -0.137 nan 8.230 nan 0.000 0.416 308 A N 2.498 125.323 122.820 0.009 0.000 2.539 308 A HA 0.864 5.184 4.320 -0.000 0.000 0.296 308 A C -1.283 176.302 177.584 0.001 0.000 1.073 308 A CA -0.714 51.324 52.037 0.002 0.000 0.700 308 A CB 1.590 20.590 19.000 0.001 0.000 1.296 308 A HN 0.642 nan 8.150 nan 0.000 0.405 309 R N 0.411 120.910 120.500 -0.000 0.000 2.514 309 R HA 0.701 5.041 4.340 -0.000 0.000 0.301 309 R C -0.296 176.002 176.300 -0.004 0.000 0.962 309 R CA -0.167 55.932 56.100 -0.003 0.000 0.882 309 R CB 2.033 32.333 30.300 0.000 0.000 1.143 309 R HN 0.924 nan 8.270 nan 0.000 0.452 310 T N -1.157 113.393 114.554 -0.006 0.000 2.887 310 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 310 T C -2.088 172.608 174.700 -0.007 0.000 1.087 310 T CA -1.856 60.241 62.100 -0.005 0.000 1.009 310 T CB 1.984 70.850 68.868 -0.003 0.000 1.203 310 T HN 0.176 nan 8.240 nan 0.000 0.518 311 P HA 0.080 nan 4.420 nan 0.000 0.218 311 P C 1.256 178.551 177.300 -0.008 0.000 1.148 311 P CA 0.810 63.907 63.100 -0.005 0.000 0.822 311 P CB 0.106 31.804 31.700 -0.003 0.000 0.784 312 R N -1.404 119.092 120.500 -0.008 0.000 2.299 312 R HA 0.340 4.680 4.340 -0.000 0.000 0.197 312 R C 0.999 177.285 176.300 -0.023 0.000 0.971 312 R CA 0.540 56.634 56.100 -0.010 0.000 1.030 312 R CB 0.001 30.299 30.300 -0.004 0.000 0.932 312 R HN 0.223 nan 8.270 nan 0.000 0.477 313 G N 0.324 109.109 108.800 -0.026 0.000 2.334 313 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.315 313 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.315 313 G C -1.557 173.319 174.900 -0.040 0.000 1.284 313 G CA -1.200 43.874 45.100 -0.044 0.000 0.985 313 G HN -0.004 nan 8.290 nan 0.000 0.504 314 R N -0.420 120.046 120.500 -0.058 0.000 2.539 314 R HA 0.714 5.054 4.340 -0.000 0.000 0.275 314 R C 0.702 176.979 176.300 -0.038 0.000 1.077 314 R CA 0.166 56.239 56.100 -0.045 0.000 1.097 314 R CB 0.541 30.807 30.300 -0.057 0.000 1.018 314 R HN 0.869 nan 8.270 nan 0.000 0.483 315 I N -1.655 118.907 120.570 -0.013 0.000 2.865 315 I HA 0.614 4.783 4.170 -0.000 0.000 0.302 315 I C -0.474 175.653 176.117 0.015 0.000 1.140 315 I CA -1.593 59.712 61.300 0.009 0.000 1.021 315 I CB 2.241 40.257 38.000 0.028 0.000 1.233 315 I HN 0.310 nan 8.210 nan 0.000 0.427 316 V N 0.616 120.546 119.914 0.026 0.000 2.617 316 V HA 0.724 4.843 4.120 -0.000 0.000 0.298 316 V C 0.580 176.742 176.094 0.114 0.000 1.048 316 V CA -0.012 62.297 62.300 0.016 0.000 0.964 316 V CB 1.037 32.775 31.823 -0.141 0.000 1.004 316 V HN 1.001 nan 8.190 nan 0.000 0.466 317 T N -0.613 114.010 114.554 0.114 0.000 2.862 317 T HA 0.368 4.718 4.350 -0.000 0.000 0.276 317 T C 0.878 175.726 174.700 0.246 0.000 0.974 317 T CA 0.345 62.525 62.100 0.134 0.000 0.966 317 T CB 1.475 70.373 68.868 0.048 0.000 1.072 317 T HN 0.911 nan 8.240 nan 0.000 0.538 318 E N 0.177 120.483 120.200 0.177 0.000 2.153 318 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 318 E C 2.057 178.784 176.600 0.211 0.000 0.988 318 E CA 1.153 57.670 56.400 0.195 0.000 0.811 318 E CB -0.098 29.646 29.700 0.072 0.000 0.746 318 E HN 0.731 nan 8.360 nan 0.000 0.466 319 K N 0.045 120.518 120.400 0.122 0.000 2.103 319 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 319 K C 1.982 178.746 176.600 0.273 0.000 1.048 319 K CA 1.250 57.597 56.287 0.101 0.000 0.930 319 K CB -0.181 32.250 32.500 -0.115 0.000 0.716 319 K HN 0.176 nan 8.250 nan 0.000 0.444 320 A N 0.264 123.268 122.820 0.306 0.000 1.873 320 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 320 A C 1.922 179.616 177.584 0.184 0.000 1.186 320 A CA 1.279 53.512 52.037 0.328 0.000 0.616 320 A CB -0.867 18.212 19.000 0.133 0.000 0.823 320 A HN 0.425 nan 8.150 nan 0.000 0.442 321 Y N 0.448 120.829 120.300 0.135 0.000 2.128 321 Y HA -0.215 4.335 4.550 -0.000 0.000 0.284 321 Y C 2.569 178.583 175.900 0.189 0.000 1.154 321 Y CA 1.842 60.024 58.100 0.136 0.000 1.149 321 Y CB -0.051 38.468 38.460 0.099 0.000 0.976 321 Y HN 0.123 nan 8.280 nan 0.000 0.505 322 K N -0.567 120.032 120.400 0.331 0.000 2.009 322 K HA -0.252 4.067 4.320 -0.000 0.000 0.210 322 K C 1.986 178.727 176.600 0.236 0.000 1.049 322 K CA 1.994 58.424 56.287 0.238 0.000 0.929 322 K CB -1.013 31.599 32.500 0.187 0.000 0.714 322 K HN 0.425 nan 8.250 nan 0.000 0.440 323 H N 0.985 120.175 119.070 0.201 0.000 2.352 323 H HA -0.027 4.529 4.556 -0.000 0.000 0.299 323 H C 1.618 177.034 175.328 0.146 0.000 1.097 323 H CA 1.595 57.758 56.048 0.191 0.000 1.311 323 H CB -0.206 29.739 29.762 0.305 0.000 1.377 323 H HN 0.045 nan 8.280 nan 0.000 0.504 324 L N 0.257 121.495 121.223 0.025 0.000 2.612 324 L HA 0.092 4.432 4.340 -0.000 0.000 0.230 324 L C 0.325 177.258 176.870 0.104 0.000 1.140 324 L CA 0.301 55.152 54.840 0.017 0.000 0.896 324 L CB -0.083 42.094 42.059 0.197 0.000 1.065 324 L HN 0.243 nan 8.230 nan 0.000 0.447 325 K N -0.681 119.777 120.400 0.096 0.000 3.125 325 K HA -0.219 4.101 4.320 -0.000 0.000 0.268 325 K C -0.992 175.616 176.600 0.013 0.000 1.078 325 K CA 0.556 56.865 56.287 0.036 0.000 0.775 325 K CB -1.979 30.483 32.500 -0.064 0.000 1.253 325 K HN 0.163 nan 8.250 nan 0.000 0.486 326 Y N 1.110 121.471 120.300 0.100 0.000 2.331 326 Y HA 0.176 4.725 4.550 -0.000 0.000 0.338 326 Y C 0.817 176.832 175.900 0.191 0.000 0.992 326 Y CA -1.029 57.165 58.100 0.158 0.000 1.121 326 Y CB 1.354 39.955 38.460 0.235 0.000 1.184 326 Y HN 0.124 nan 8.280 nan 0.000 0.469 327 E N 2.295 122.634 120.200 0.231 0.000 2.558 327 E HA 0.066 4.416 4.350 -0.000 0.000 0.255 327 E C -0.905 175.743 176.600 0.080 0.000 0.968 327 E CA -0.167 56.309 56.400 0.126 0.000 0.939 327 E CB 0.476 30.219 29.700 0.071 0.000 0.921 327 E HN 0.433 nan 8.360 nan 0.000 0.477 328 V N 8.588 128.495 119.914 -0.012 0.000 2.409 328 V HA 0.074 4.194 4.120 -0.000 0.000 0.270 328 V C -1.105 174.868 176.094 -0.201 0.000 1.019 328 V CA -0.921 61.261 62.300 -0.197 0.000 1.066 328 V CB -0.348 31.406 31.823 -0.115 0.000 1.021 328 V HN 0.795 nan 8.190 nan 0.000 0.476 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 62.996 63.100 -0.173 0.000 0.800 329 P CB 0.000 31.602 31.700 -0.162 0.000 0.726