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 1tny_1_D DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.921 176.870 0.086 0.000 1.165 18 L CA 0.000 54.874 54.840 0.057 0.000 0.813 18 L CB 0.000 42.086 42.059 0.044 0.000 0.961 19 D N -0.496 119.954 120.400 0.083 0.000 2.228 19 D HA 0.329 4.968 4.640 -0.001 0.000 0.247 19 D C -0.481 175.930 176.300 0.186 0.000 0.995 19 D CA -0.346 53.727 54.000 0.122 0.000 0.903 19 D CB 1.574 42.419 40.800 0.075 0.000 1.205 19 D HN 0.197 nan 8.370 nan 0.000 0.459 20 F N 1.440 121.434 119.950 0.072 0.000 2.462 20 F HA 0.192 4.718 4.527 -0.001 0.000 0.360 20 F C -0.223 175.618 175.800 0.068 0.000 1.134 20 F CA -1.099 56.975 58.000 0.123 0.000 1.148 20 F CB 0.237 39.324 39.000 0.145 0.000 1.147 20 F HN 0.140 nan 8.300 nan 0.000 0.550 21 L N 7.830 128.802 121.223 -0.419 0.000 2.416 21 L HA 0.136 4.476 4.340 -0.001 0.000 0.243 21 L C 1.922 178.291 176.870 -0.834 0.000 1.373 21 L CA 0.487 54.993 54.840 -0.557 0.000 1.227 21 L CB -1.304 40.426 42.059 -0.548 0.000 1.428 21 L HN 0.677 nan 8.230 nan 0.000 0.425 22 R N 0.382 120.419 120.500 -0.772 0.000 2.133 22 R HA -0.226 4.113 4.340 -0.001 0.000 0.245 22 R C 1.279 177.415 176.300 -0.274 0.000 1.137 22 R CA 2.208 57.993 56.100 -0.524 0.000 0.947 22 R CB 0.165 30.402 30.300 -0.106 0.000 0.865 22 R HN 0.457 nan 8.270 nan 0.000 0.437 23 D N -0.319 119.950 120.400 -0.219 0.000 2.123 23 D HA -0.171 4.469 4.640 -0.001 0.000 0.196 23 D C 1.993 178.178 176.300 -0.193 0.000 0.992 23 D CA 1.168 55.080 54.000 -0.146 0.000 0.833 23 D CB -0.243 40.488 40.800 -0.114 0.000 0.954 23 D HN 0.273 nan 8.370 nan 0.000 0.455 24 R N -0.389 119.910 120.500 -0.335 0.000 2.152 24 R HA -0.109 4.230 4.340 -0.001 0.000 0.232 24 R C 2.041 178.128 176.300 -0.355 0.000 1.117 24 R CA 0.968 56.853 56.100 -0.359 0.000 0.981 24 R CB 0.055 30.073 30.300 -0.469 0.000 0.870 24 R HN 0.315 nan 8.270 nan 0.000 0.451 25 H N -1.123 117.787 119.070 -0.266 0.000 2.436 25 H HA -0.001 4.555 4.556 -0.001 0.000 0.294 25 H C 2.076 177.298 175.328 -0.176 0.000 1.048 25 H CA 1.212 57.071 56.048 -0.316 0.000 1.353 25 H CB -0.010 29.559 29.762 -0.323 0.000 1.414 25 H HN 0.038 nan 8.280 nan 0.000 0.536 26 V N 0.912 120.862 119.914 0.060 0.000 2.343 26 V HA -0.230 3.890 4.120 -0.001 0.000 0.247 26 V C 2.633 178.793 176.094 0.109 0.000 1.051 26 V CA 1.683 64.073 62.300 0.149 0.000 1.036 26 V CB -0.375 31.505 31.823 0.094 0.000 0.654 26 V HN 0.188 nan 8.190 nan 0.000 0.451 27 R N -0.776 119.739 120.500 0.026 0.000 2.081 27 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 27 R C 2.129 178.441 176.300 0.020 0.000 1.131 27 R CA 1.825 57.928 56.100 0.005 0.000 0.960 27 R CB -0.546 29.731 30.300 -0.038 0.000 0.856 27 R HN 0.528 nan 8.270 nan 0.000 0.436 28 F N -0.067 119.798 119.950 -0.142 0.000 2.095 28 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 28 F C 1.570 177.328 175.800 -0.069 0.000 1.104 28 F CA 1.669 59.569 58.000 -0.167 0.000 1.232 28 F CB -0.308 38.516 39.000 -0.294 0.000 0.987 28 F HN -0.005 nan 8.300 nan 0.000 0.475 29 F N 0.336 120.434 119.950 0.247 0.000 2.186 29 F HA -0.228 4.299 4.527 -0.001 0.000 0.299 29 F C 2.538 178.312 175.800 -0.044 0.000 1.090 29 F CA 1.044 59.112 58.000 0.113 0.000 1.307 29 F CB -0.532 38.558 39.000 0.150 0.000 1.019 29 F HN 0.044 nan 8.300 nan 0.000 0.489 30 Q N 0.113 119.997 119.800 0.139 0.000 2.084 30 Q HA -0.208 4.131 4.340 -0.001 0.000 0.202 30 Q C 2.209 178.171 176.000 -0.064 0.000 0.978 30 Q CA 1.366 57.182 55.803 0.022 0.000 0.844 30 Q CB -0.260 28.482 28.738 0.006 0.000 0.898 30 Q HN 0.368 nan 8.270 nan 0.000 0.426 31 R N -0.044 120.385 120.500 -0.119 0.000 2.091 31 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 31 R C 2.483 178.647 176.300 -0.226 0.000 1.136 31 R CA 1.657 57.643 56.100 -0.191 0.000 0.959 31 R CB -0.506 29.640 30.300 -0.257 0.000 0.856 31 R HN 0.300 nan 8.270 nan 0.000 0.437 32 C N 0.199 119.349 119.300 -0.250 0.000 2.401 32 C HA -0.085 4.374 4.460 -0.001 0.000 0.276 32 C C 2.230 177.125 174.990 -0.158 0.000 1.233 32 C CA 0.407 59.300 59.018 -0.208 0.000 1.753 32 C CB -0.804 26.885 27.740 -0.085 0.000 2.029 32 C HN 0.409 nan 8.230 nan 0.000 0.478 33 L N 0.693 121.837 121.223 -0.131 0.000 2.362 33 L HA -0.082 4.257 4.340 -0.001 0.000 0.219 33 L C 2.318 179.063 176.870 -0.209 0.000 1.134 33 L CA 1.582 56.317 54.840 -0.174 0.000 0.807 33 L CB -1.462 40.510 42.059 -0.145 0.000 0.927 33 L HN 0.583 nan 8.230 nan 0.000 0.447 34 Q N -1.518 118.174 119.800 -0.180 0.000 2.103 34 Q HA 0.150 4.489 4.340 -0.001 0.000 0.193 34 Q C -0.054 175.840 176.000 -0.177 0.000 0.986 34 Q CA 0.556 56.256 55.803 -0.172 0.000 0.834 34 Q CB 0.470 29.123 28.738 -0.142 0.000 0.915 34 Q HN 0.169 nan 8.270 nan 0.000 0.483 35 V N 1.002 120.809 119.914 -0.178 0.000 2.971 35 V HA 0.407 4.527 4.120 -0.001 0.000 0.309 35 V C -1.161 174.794 176.094 -0.231 0.000 1.130 35 V CA -0.688 61.507 62.300 -0.174 0.000 0.964 35 V CB 2.388 34.128 31.823 -0.139 0.000 1.029 35 V HN 0.204 nan 8.190 nan 0.000 0.427 36 L N 4.808 125.886 121.223 -0.241 0.000 2.354 36 L HA 0.633 4.972 4.340 -0.001 0.000 0.269 36 L C -2.322 174.372 176.870 -0.293 0.000 1.005 36 L CA -1.702 52.894 54.840 -0.407 0.000 0.819 36 L CB 2.482 44.286 42.059 -0.424 0.000 1.311 36 L HN 0.457 nan 8.230 nan 0.000 0.423 37 P HA 0.032 nan 4.420 nan 0.000 0.275 37 P C 0.222 177.563 177.300 0.068 0.000 1.228 37 P CA -0.287 62.760 63.100 -0.088 0.000 0.786 37 P CB 1.076 32.756 31.700 -0.034 0.000 0.927 38 E N 2.179 122.421 120.200 0.070 0.000 2.394 38 E HA -0.230 4.119 4.350 -0.001 0.000 0.202 38 E C 1.231 177.926 176.600 0.159 0.000 1.029 38 E CA 0.752 57.211 56.400 0.099 0.000 0.855 38 E CB 0.157 29.896 29.700 0.065 0.000 0.770 38 E HN 0.294 nan 8.360 nan 0.000 0.527 39 R N -0.294 120.347 120.500 0.234 0.000 2.323 39 R HA -0.100 4.240 4.340 -0.001 0.000 0.198 39 R C 0.262 176.698 176.300 0.227 0.000 0.988 39 R CA 0.502 56.734 56.100 0.220 0.000 1.041 39 R CB -0.337 30.086 30.300 0.205 0.000 0.926 39 R HN 0.298 nan 8.270 nan 0.000 0.476 40 Y N 1.284 121.610 120.300 0.043 0.000 2.507 40 Y HA 0.116 4.665 4.550 -0.001 0.000 0.254 40 Y C 2.120 178.046 175.900 0.043 0.000 1.171 40 Y CA -0.408 57.724 58.100 0.052 0.000 1.238 40 Y CB 0.362 38.852 38.460 0.050 0.000 1.148 40 Y HN 0.134 nan 8.280 nan 0.000 0.525 41 S N -0.486 115.313 115.700 0.166 0.000 2.407 41 S HA -0.255 4.215 4.470 -0.001 0.000 0.235 41 S C 2.029 176.667 174.600 0.064 0.000 1.036 41 S CA 1.643 59.903 58.200 0.101 0.000 1.013 41 S CB -0.859 62.387 63.200 0.076 0.000 0.820 41 S HN 0.473 nan 8.310 nan 0.000 0.476 42 S N 1.073 116.804 115.700 0.051 0.000 2.603 42 S HA 0.207 4.677 4.470 -0.001 0.000 0.229 42 S C 1.280 175.896 174.600 0.026 0.000 0.972 42 S CA 0.408 58.624 58.200 0.026 0.000 0.935 42 S CB -0.612 62.599 63.200 0.018 0.000 0.769 42 S HN 0.584 nan 8.310 nan 0.000 0.536 43 L N 0.499 121.757 121.223 0.058 0.000 2.728 43 L HA 0.364 4.703 4.340 -0.001 0.000 0.238 43 L C 2.170 179.066 176.870 0.043 0.000 1.143 43 L CA 0.026 54.906 54.840 0.067 0.000 0.937 43 L CB 0.045 42.187 42.059 0.138 0.000 1.225 43 L HN 0.185 nan 8.230 nan 0.000 0.507 44 E N 1.311 121.522 120.200 0.019 0.000 2.049 44 E HA -0.254 4.095 4.350 -0.001 0.000 0.198 44 E C 2.002 178.557 176.600 -0.075 0.000 1.007 44 E CA 2.340 58.742 56.400 0.003 0.000 0.809 44 E CB -0.136 29.556 29.700 -0.013 0.000 0.749 44 E HN 0.374 nan 8.360 nan 0.000 0.450 45 T N -2.641 111.773 114.554 -0.234 0.000 3.215 45 T HA 0.117 4.466 4.350 -0.001 0.000 0.254 45 T C 1.034 175.613 174.700 -0.203 0.000 1.149 45 T CA 0.713 62.588 62.100 -0.374 0.000 1.042 45 T CB -0.087 68.444 68.868 -0.561 0.000 0.966 45 T HN 0.009 nan 8.240 nan 0.000 0.534 46 S N -0.008 115.629 115.700 -0.106 0.000 2.900 46 S HA 0.317 4.786 4.470 -0.001 0.000 0.253 46 S C 1.484 176.074 174.600 -0.016 0.000 1.029 46 S CA -0.719 57.427 58.200 -0.089 0.000 1.096 46 S CB 0.252 63.415 63.200 -0.061 0.000 1.067 46 S HN 0.395 nan 8.310 nan 0.000 0.610 47 R N 0.977 121.510 120.500 0.054 0.000 2.139 47 R HA -0.098 4.241 4.340 -0.001 0.000 0.243 47 R C 1.975 178.376 176.300 0.169 0.000 1.145 47 R CA 1.149 57.331 56.100 0.138 0.000 0.976 47 R CB -0.412 30.029 30.300 0.236 0.000 0.866 47 R HN 0.265 nan 8.270 nan 0.000 0.449 48 L N 0.880 122.175 121.223 0.120 0.000 2.131 48 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 48 L C 2.328 179.153 176.870 -0.075 0.000 1.092 48 L CA 2.277 57.163 54.840 0.077 0.000 0.759 48 L CB -0.811 41.201 42.059 -0.078 0.000 0.903 48 L HN 0.299 nan 8.230 nan 0.000 0.435 49 T N -3.526 110.920 114.554 -0.178 0.000 2.904 49 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 49 T C 1.922 176.270 174.700 -0.588 0.000 1.059 49 T CA 0.967 62.821 62.100 -0.409 0.000 1.137 49 T CB -0.399 68.236 68.868 -0.389 0.000 0.879 49 T HN 0.184 nan 8.240 nan 0.000 0.467 50 I N 2.337 122.761 120.570 -0.243 0.000 2.353 50 I HA 0.073 4.242 4.170 -0.001 0.000 0.248 50 I C 3.110 179.180 176.117 -0.078 0.000 1.119 50 I CA 0.948 62.207 61.300 -0.068 0.000 1.417 50 I CB -1.793 36.268 38.000 0.102 0.000 1.078 50 I HN 0.386 nan 8.210 nan 0.000 0.421 51 A N 0.845 123.631 122.820 -0.057 0.000 1.902 51 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 51 A C 2.303 179.796 177.584 -0.150 0.000 1.181 51 A CA 1.470 53.474 52.037 -0.055 0.000 0.623 51 A CB -1.100 17.971 19.000 0.118 0.000 0.818 51 A HN 0.390 nan 8.150 nan 0.000 0.443 52 F N -0.059 119.672 119.950 -0.365 0.000 2.102 52 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 52 F C 1.961 177.413 175.800 -0.581 0.000 1.105 52 F CA 1.615 59.319 58.000 -0.493 0.000 1.239 52 F CB -0.500 38.119 39.000 -0.634 0.000 0.991 52 F HN 0.260 nan 8.300 nan 0.000 0.474 53 F N 0.236 119.771 119.950 -0.692 0.000 2.126 53 F HA -0.218 4.309 4.527 -0.001 0.000 0.299 53 F C 2.621 177.856 175.800 -0.942 0.000 1.096 53 F CA 0.614 58.019 58.000 -0.991 0.000 1.255 53 F CB -0.858 37.925 39.000 -0.362 0.000 0.997 53 F HN 0.138 nan 8.300 nan 0.000 0.479 54 A N 0.381 122.954 122.820 -0.412 0.000 1.872 54 A HA -0.076 4.243 4.320 -0.001 0.000 0.214 54 A C 2.146 179.373 177.584 -0.594 0.000 1.187 54 A CA 1.050 52.780 52.037 -0.512 0.000 0.614 54 A CB -0.928 18.008 19.000 -0.106 0.000 0.826 54 A HN 0.337 nan 8.150 nan 0.000 0.442 55 L N -0.917 120.036 121.223 -0.451 0.000 2.027 55 L HA -0.126 4.214 4.340 -0.001 0.000 0.206 55 L C 2.888 179.496 176.870 -0.436 0.000 1.074 55 L CA 1.584 56.212 54.840 -0.354 0.000 0.745 55 L CB -0.471 41.439 42.059 -0.247 0.000 0.898 55 L HN 0.468 nan 8.230 nan 0.000 0.433 56 S N -0.176 115.112 115.700 -0.687 0.000 2.423 56 S HA -0.096 4.374 4.470 -0.001 0.000 0.231 56 S C 1.919 176.304 174.600 -0.358 0.000 1.014 56 S CA 1.152 58.986 58.200 -0.611 0.000 0.965 56 S CB -0.282 62.206 63.200 -1.188 0.000 0.785 56 S HN 0.520 nan 8.310 nan 0.000 0.495 57 G N 1.410 109.861 108.800 -0.582 0.000 2.404 57 G HA2 -0.054 3.905 3.960 -0.001 0.000 0.215 57 G HA3 -0.054 3.905 3.960 -0.001 0.000 0.215 57 G C 1.379 176.117 174.900 -0.269 0.000 1.174 57 G CA 0.650 45.428 45.100 -0.537 0.000 0.780 57 G HN 0.502 nan 8.290 nan 0.000 0.537 58 L N 0.388 121.420 121.223 -0.318 0.000 2.083 58 L HA -0.069 4.270 4.340 -0.001 0.000 0.209 58 L C 2.563 179.423 176.870 -0.017 0.000 1.083 58 L CA 1.292 56.119 54.840 -0.021 0.000 0.752 58 L CB -0.306 41.734 42.059 -0.032 0.000 0.899 58 L HN 0.185 nan 8.230 nan 0.000 0.433 59 D N 0.061 120.409 120.400 -0.087 0.000 2.097 59 D HA -0.253 4.386 4.640 -0.001 0.000 0.195 59 D C 2.132 178.424 176.300 -0.013 0.000 0.989 59 D CA 1.427 55.397 54.000 -0.051 0.000 0.827 59 D CB 0.042 40.792 40.800 -0.084 0.000 0.966 59 D HN 0.018 nan 8.370 nan 0.000 0.456 60 M N -0.397 119.191 119.600 -0.020 0.000 2.279 60 M HA 0.027 4.506 4.480 -0.001 0.000 0.264 60 M C 1.389 177.722 176.300 0.054 0.000 1.062 60 M CA 1.045 56.344 55.300 -0.001 0.000 1.099 60 M CB -0.007 32.566 32.600 -0.045 0.000 1.394 60 M HN 0.086 nan 8.290 nan 0.000 0.426 61 L N -1.353 119.933 121.223 0.105 0.000 2.667 61 L HA 0.139 4.478 4.340 -0.001 0.000 0.232 61 L C 0.107 177.043 176.870 0.110 0.000 1.138 61 L CA -0.255 54.681 54.840 0.160 0.000 0.921 61 L CB -0.408 41.800 42.059 0.248 0.000 1.180 61 L HN 0.215 nan 8.230 nan 0.000 0.487 62 D N 0.651 121.092 120.400 0.069 0.000 2.737 62 D HA -0.209 4.431 4.640 -0.001 0.000 0.238 62 D C 0.223 176.554 176.300 0.051 0.000 1.157 62 D CA 0.668 54.698 54.000 0.049 0.000 0.694 62 D CB -0.628 40.200 40.800 0.048 0.000 1.021 62 D HN 0.199 nan 8.370 nan 0.000 0.420 63 S N 0.035 115.766 115.700 0.051 0.000 3.021 63 S HA 0.195 4.665 4.470 -0.001 0.000 0.252 63 S C 1.540 176.158 174.600 0.031 0.000 0.996 63 S CA -0.591 57.639 58.200 0.050 0.000 1.084 63 S CB 0.246 63.493 63.200 0.079 0.000 1.021 63 S HN 0.398 nan 8.310 nan 0.000 0.566 64 L N 2.074 123.305 121.223 0.013 0.000 2.353 64 L HA -0.120 4.219 4.340 -0.001 0.000 0.220 64 L C 2.218 179.089 176.870 0.002 0.000 1.133 64 L CA 1.192 56.031 54.840 -0.003 0.000 0.798 64 L CB -0.284 41.768 42.059 -0.013 0.000 0.922 64 L HN 0.487 nan 8.230 nan 0.000 0.445 65 D N 0.082 120.488 120.400 0.009 0.000 2.310 65 D HA -0.135 4.505 4.640 -0.001 0.000 0.212 65 D C 1.734 178.038 176.300 0.006 0.000 0.965 65 D CA 1.274 55.278 54.000 0.008 0.000 0.879 65 D CB -0.286 40.521 40.800 0.011 0.000 0.921 65 D HN 0.397 nan 8.370 nan 0.000 0.510 66 V N -0.717 119.202 119.914 0.008 0.000 3.592 66 V HA 0.106 4.225 4.120 -0.001 0.000 0.272 66 V C 0.783 176.874 176.094 -0.005 0.000 1.228 66 V CA 0.161 62.464 62.300 0.004 0.000 1.173 66 V CB -1.016 30.815 31.823 0.014 0.000 0.873 66 V HN 0.190 nan 8.190 nan 0.000 0.476 67 V N -2.211 117.699 119.914 -0.008 0.000 2.962 67 V HA 0.611 4.731 4.120 -0.001 0.000 0.313 67 V C -0.351 175.737 176.094 -0.009 0.000 1.099 67 V CA -0.951 61.339 62.300 -0.018 0.000 0.971 67 V CB 1.904 33.710 31.823 -0.028 0.000 1.028 67 V HN 0.238 nan 8.190 nan 0.000 0.430 68 N N 2.449 121.143 118.700 -0.010 0.000 2.555 68 N HA 0.235 4.975 4.740 -0.001 0.000 0.244 68 N C 0.861 176.382 175.510 0.018 0.000 1.114 68 N CA 0.032 53.085 53.050 0.005 0.000 0.963 68 N CB 0.849 39.338 38.487 0.004 0.000 1.276 68 N HN 0.824 nan 8.380 nan 0.000 0.510 69 K N 1.499 121.913 120.400 0.022 0.000 2.113 69 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 69 K C 0.750 177.389 176.600 0.065 0.000 1.047 69 K CA 1.297 57.605 56.287 0.036 0.000 0.928 69 K CB 0.257 32.775 32.500 0.031 0.000 0.716 69 K HN 0.497 nan 8.250 nan 0.000 0.446 70 D N 1.050 121.489 120.400 0.065 0.000 2.117 70 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 70 D C 1.544 177.913 176.300 0.116 0.000 0.987 70 D CA 1.170 55.223 54.000 0.088 0.000 0.829 70 D CB -0.172 40.670 40.800 0.070 0.000 0.961 70 D HN 0.171 nan 8.370 nan 0.000 0.460 71 D N 0.677 121.133 120.400 0.094 0.000 2.097 71 D HA -0.081 4.558 4.640 -0.001 0.000 0.195 71 D C 2.346 178.751 176.300 0.174 0.000 0.989 71 D CA 0.440 54.509 54.000 0.114 0.000 0.827 71 D CB -0.322 40.510 40.800 0.052 0.000 0.966 71 D HN 0.276 nan 8.370 nan 0.000 0.456 72 I N 0.800 121.449 120.570 0.132 0.000 2.286 72 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 72 I C 2.381 178.661 176.117 0.273 0.000 1.115 72 I CA 0.657 62.069 61.300 0.187 0.000 1.392 72 I CB -0.168 37.883 38.000 0.085 0.000 1.065 72 I HN -0.025 nan 8.210 nan 0.000 0.418 73 I N 0.463 121.153 120.570 0.200 0.000 2.286 73 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 73 I C 2.516 178.811 176.117 0.297 0.000 1.115 73 I CA 1.155 62.575 61.300 0.199 0.000 1.392 73 I CB -0.367 37.753 38.000 0.200 0.000 1.065 73 I HN 0.238 nan 8.210 nan 0.000 0.418 74 E N -0.076 120.315 120.200 0.319 0.000 2.106 74 E HA -0.250 4.099 4.350 -0.001 0.000 0.192 74 E C 1.734 178.554 176.600 0.367 0.000 0.984 74 E CA 1.131 57.737 56.400 0.343 0.000 0.806 74 E CB -0.408 29.500 29.700 0.346 0.000 0.750 74 E HN 0.603 nan 8.360 nan 0.000 0.458 75 W N 1.859 123.310 121.300 0.252 0.000 2.355 75 W HA -0.133 4.527 4.660 -0.001 0.000 0.309 75 W C 1.996 178.596 176.519 0.135 0.000 1.206 75 W CA 1.442 58.943 57.345 0.261 0.000 1.284 75 W CB -0.441 29.130 29.460 0.186 0.000 1.145 75 W HN -0.069 nan 8.180 nan 0.000 0.502 76 I N -0.601 120.012 120.570 0.072 0.000 2.163 76 I HA -0.372 3.797 4.170 -0.001 0.000 0.243 76 I C 2.113 178.150 176.117 -0.133 0.000 1.085 76 I CA 1.497 62.674 61.300 -0.205 0.000 1.347 76 I CB -0.950 36.971 38.000 -0.131 0.000 1.044 76 I HN -0.066 nan 8.210 nan 0.000 0.408 77 Y N 1.133 121.436 120.300 0.004 0.000 2.403 77 Y HA -0.208 4.341 4.550 -0.001 0.000 0.291 77 Y C 2.904 178.655 175.900 -0.248 0.000 1.143 77 Y CA 1.351 59.424 58.100 -0.045 0.000 1.257 77 Y CB -0.610 37.828 38.460 -0.036 0.000 0.984 77 Y HN 0.275 nan 8.280 nan 0.000 0.550 78 S N -1.055 114.509 115.700 -0.226 0.000 2.555 78 S HA -0.041 4.428 4.470 -0.001 0.000 0.230 78 S C 1.439 175.814 174.600 -0.376 0.000 0.978 78 S CA 0.579 58.499 58.200 -0.466 0.000 0.934 78 S CB -0.598 62.111 63.200 -0.819 0.000 0.766 78 S HN 0.490 nan 8.310 nan 0.000 0.533 79 L N 0.420 121.437 121.223 -0.342 0.000 2.607 79 L HA 0.303 4.642 4.340 -0.001 0.000 0.228 79 L C 1.227 177.873 176.870 -0.374 0.000 1.123 79 L CA -0.071 54.588 54.840 -0.301 0.000 0.890 79 L CB -0.114 41.772 42.059 -0.287 0.000 1.103 79 L HN 0.389 nan 8.230 nan 0.000 0.468 80 Q N 1.449 120.896 119.800 -0.588 0.000 2.296 80 Q HA 0.188 4.528 4.340 -0.001 0.000 0.262 80 Q C -0.692 174.985 176.000 -0.539 0.000 0.981 80 Q CA -0.254 54.939 55.803 -1.016 0.000 0.905 80 Q CB 1.470 29.590 28.738 -1.031 0.000 1.186 80 Q HN -0.015 nan 8.270 nan 0.000 0.399 81 V N 7.014 126.649 119.914 -0.464 0.000 2.356 81 V HA 0.156 4.275 4.120 -0.001 0.000 0.258 81 V C 0.221 176.169 176.094 -0.242 0.000 1.065 81 V CA -0.124 62.011 62.300 -0.275 0.000 0.935 81 V CB 0.013 31.720 31.823 -0.194 0.000 1.061 81 V HN 0.720 nan 8.190 nan 0.000 0.484 82 L N 7.845 128.942 121.223 -0.210 0.000 2.399 82 L HA 0.460 4.800 4.340 -0.001 0.000 0.266 82 L C -1.831 174.966 176.870 -0.121 0.000 1.114 82 L CA -1.795 52.946 54.840 -0.164 0.000 0.804 82 L CB 1.201 43.168 42.059 -0.153 0.000 1.146 82 L HN 0.372 nan 8.230 nan 0.000 0.451 83 P HA 0.076 nan 4.420 nan 0.000 0.271 83 P C -0.489 176.766 177.300 -0.074 0.000 1.216 83 P CA -0.361 62.691 63.100 -0.080 0.000 0.776 83 P CB 0.677 32.334 31.700 -0.071 0.000 0.881 84 T N -1.612 112.904 114.554 -0.064 0.000 2.754 84 T HA 0.262 4.612 4.350 -0.001 0.000 0.286 84 T C 1.757 176.426 174.700 -0.052 0.000 0.997 84 T CA 0.272 62.337 62.100 -0.057 0.000 0.982 84 T CB -0.340 68.498 68.868 -0.050 0.000 1.027 84 T HN 0.443 nan 8.240 nan 0.000 0.529 85 E N 1.152 121.324 120.200 -0.047 0.000 2.065 85 E HA -0.271 4.079 4.350 -0.001 0.000 0.201 85 E C 1.597 178.172 176.600 -0.040 0.000 1.016 85 E CA 2.051 58.425 56.400 -0.042 0.000 0.818 85 E CB -1.569 28.108 29.700 -0.038 0.000 0.749 85 E HN 0.979 nan 8.360 nan 0.000 0.453 86 D N -0.505 119.872 120.400 -0.039 0.000 2.371 86 D HA -0.084 4.555 4.640 -0.001 0.000 0.221 86 D C 0.518 176.795 176.300 -0.038 0.000 0.986 86 D CA 0.523 54.501 54.000 -0.036 0.000 0.899 86 D CB -0.469 40.310 40.800 -0.035 0.000 0.902 86 D HN 0.549 nan 8.370 nan 0.000 0.530 87 R N -0.315 120.159 120.500 -0.043 0.000 3.516 87 R HA -0.164 4.175 4.340 -0.001 0.000 0.271 87 R C 0.625 176.900 176.300 -0.042 0.000 1.098 87 R CA 0.863 56.937 56.100 -0.045 0.000 0.732 87 R CB -2.950 27.324 30.300 -0.043 0.000 1.152 87 R HN 0.464 nan 8.270 nan 0.000 0.455 88 S N -0.133 115.542 115.700 -0.042 0.000 2.575 88 S HA -0.017 4.452 4.470 -0.001 0.000 0.215 88 S C 1.007 175.581 174.600 -0.044 0.000 0.966 88 S CA 0.236 58.411 58.200 -0.041 0.000 0.911 88 S CB 0.124 63.300 63.200 -0.040 0.000 0.780 88 S HN 0.546 nan 8.310 nan 0.000 0.514 89 N N 1.124 119.795 118.700 -0.047 0.000 2.338 89 N HA 0.218 4.958 4.740 -0.001 0.000 0.251 89 N C 0.885 176.365 175.510 -0.050 0.000 1.199 89 N CA -0.393 52.627 53.050 -0.050 0.000 0.879 89 N CB -0.524 37.931 38.487 -0.054 0.000 1.159 89 N HN 0.320 nan 8.380 nan 0.000 0.514 90 L N 0.319 121.514 121.223 -0.046 0.000 2.013 90 L HA -0.171 4.168 4.340 -0.001 0.000 0.212 90 L C 0.976 177.822 176.870 -0.039 0.000 1.073 90 L CA 1.578 56.391 54.840 -0.044 0.000 0.753 90 L CB -0.292 41.744 42.059 -0.039 0.000 0.890 90 L HN 0.079 nan 8.230 nan 0.000 0.432 91 D N -0.213 120.167 120.400 -0.034 0.000 2.384 91 D HA -0.120 4.519 4.640 -0.001 0.000 0.222 91 D C 1.657 177.940 176.300 -0.030 0.000 0.976 91 D CA 0.874 54.857 54.000 -0.028 0.000 0.915 91 D CB 0.009 40.793 40.800 -0.026 0.000 0.896 91 D HN 0.343 nan 8.370 nan 0.000 0.523 92 R N -0.864 119.614 120.500 -0.038 0.000 2.508 92 R HA 0.224 4.563 4.340 -0.001 0.000 0.300 92 R C 0.098 176.367 176.300 -0.050 0.000 0.970 92 R CA -0.229 55.847 56.100 -0.040 0.000 1.102 92 R CB 0.425 30.701 30.300 -0.041 0.000 1.246 92 R HN 0.064 nan 8.270 nan 0.000 0.539 93 C N 0.743 120.010 119.300 -0.055 0.000 2.595 93 C HA 0.731 5.190 4.460 -0.001 0.000 0.384 93 C C 1.425 176.382 174.990 -0.055 0.000 1.289 93 C CA 0.350 59.323 59.018 -0.076 0.000 2.372 93 C CB 0.915 28.607 27.740 -0.081 0.000 2.593 93 C HN 0.782 nan 8.230 nan 0.000 0.639 94 G N 0.572 109.319 108.800 -0.088 0.000 2.366 94 G HA2 0.244 4.204 3.960 -0.001 0.000 0.190 94 G HA3 0.244 4.204 3.960 -0.001 0.000 0.190 94 G C -1.584 173.261 174.900 -0.093 0.000 1.299 94 G CA -0.543 44.572 45.100 0.024 0.000 1.056 94 G HN 0.432 nan 8.290 nan 0.000 0.468 95 F N 1.293 121.200 119.950 -0.072 0.000 2.561 95 F HA 0.774 5.301 4.527 -0.001 0.000 0.321 95 F C 0.853 176.612 175.800 -0.069 0.000 1.065 95 F CA -0.722 57.218 58.000 -0.099 0.000 0.934 95 F CB 2.104 41.020 39.000 -0.139 0.000 1.215 95 F HN 0.432 nan 8.300 nan 0.000 0.471 96 R N 0.099 120.632 120.500 0.056 0.000 2.573 96 R HA 0.492 4.832 4.340 -0.001 0.000 0.272 96 R C 1.008 177.337 176.300 0.049 0.000 1.009 96 R CA -0.363 55.769 56.100 0.053 0.000 1.059 96 R CB 0.642 30.927 30.300 -0.025 0.000 1.112 96 R HN 0.900 nan 8.270 nan 0.000 0.517 97 G N -0.047 108.802 108.800 0.082 0.000 2.511 97 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.217 97 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.217 97 G C 0.289 175.223 174.900 0.056 0.000 1.133 97 G CA 0.896 46.001 45.100 0.009 0.000 0.792 97 G HN 0.642 nan 8.290 nan 0.000 0.539 98 S N -1.957 113.832 115.700 0.147 0.000 2.694 98 S HA 0.341 4.810 4.470 -0.001 0.000 0.273 98 S C 0.400 175.096 174.600 0.159 0.000 1.180 98 S CA 0.484 58.790 58.200 0.177 0.000 0.864 98 S CB 0.701 64.068 63.200 0.277 0.000 1.198 98 S HN 0.490 nan 8.310 nan 0.000 0.499 99 S N 0.233 116.034 115.700 0.168 0.000 2.614 99 S HA 0.127 4.596 4.470 -0.001 0.000 0.230 99 S C 1.337 175.964 174.600 0.046 0.000 0.952 99 S CA 0.189 58.429 58.200 0.067 0.000 0.949 99 S CB -1.322 61.957 63.200 0.131 0.000 0.786 99 S HN 1.015 nan 8.310 nan 0.000 0.478 100 Y N 0.862 121.183 120.300 0.035 0.000 2.365 100 Y HA 0.033 4.582 4.550 -0.001 0.000 0.287 100 Y C 1.434 177.344 175.900 0.017 0.000 1.162 100 Y CA 0.442 58.561 58.100 0.032 0.000 1.260 100 Y CB -0.729 37.748 38.460 0.029 0.000 0.976 100 Y HN 0.312 nan 8.280 nan 0.000 0.548 101 L N 0.418 121.253 121.223 -0.646 0.000 2.478 101 L HA 0.154 4.493 4.340 -0.001 0.000 0.223 101 L C 1.812 178.588 176.870 -0.158 0.000 1.140 101 L CA 0.957 55.515 54.840 -0.468 0.000 0.842 101 L CB -0.648 41.005 42.059 -0.676 0.000 0.953 101 L HN 0.673 nan 8.230 nan 0.000 0.452 102 G N 0.814 109.557 108.800 -0.094 0.000 2.132 102 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.234 102 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.234 102 G C 0.225 175.131 174.900 0.010 0.000 0.989 102 G CA -0.294 44.805 45.100 -0.001 0.000 0.676 102 G HN 0.269 nan 8.290 nan 0.000 0.522 103 I N 2.704 123.250 120.570 -0.040 0.000 2.556 103 I HA 0.194 4.364 4.170 -0.001 0.000 0.284 103 I C -0.798 175.327 176.117 0.014 0.000 1.114 103 I CA -1.656 59.633 61.300 -0.019 0.000 1.418 103 I CB 0.676 38.622 38.000 -0.089 0.000 1.394 103 I HN 0.029 nan 8.210 nan 0.000 0.552 104 P HA -0.107 nan 4.420 nan 0.000 0.262 104 P C -0.419 176.932 177.300 0.086 0.000 1.182 104 P CA -0.078 63.065 63.100 0.071 0.000 0.761 104 P CB 0.301 32.032 31.700 0.052 0.000 0.795 105 F N 3.831 123.782 119.950 0.002 0.000 2.549 105 F HA -0.030 4.496 4.527 -0.001 0.000 0.400 105 F C 0.531 176.330 175.800 -0.003 0.000 1.011 105 F CA 0.822 58.826 58.000 0.007 0.000 1.148 105 F CB -0.205 38.816 39.000 0.035 0.000 0.993 105 F HN 0.351 nan 8.300 nan 0.000 0.540 106 N N 7.734 126.124 118.700 -0.516 0.000 2.653 106 N HA 0.294 5.034 4.740 -0.001 0.000 0.261 106 N C -2.852 172.373 175.510 -0.474 0.000 1.216 106 N CA -1.855 50.975 53.050 -0.367 0.000 0.784 106 N CB 1.248 39.622 38.487 -0.188 0.000 1.327 106 N HN 0.155 nan 8.380 nan 0.000 0.539 107 P HA 0.051 nan 4.420 nan 0.000 0.235 107 P C -0.669 176.518 177.300 -0.188 0.000 1.670 107 P CA 0.232 63.149 63.100 -0.304 0.000 1.017 107 P CB -0.576 31.034 31.700 -0.150 0.000 1.945 108 S N -1.024 114.560 115.700 -0.193 0.000 3.549 108 S HA -0.234 4.236 4.470 -0.001 0.000 0.366 108 S C 1.373 175.856 174.600 -0.195 0.000 1.012 108 S CA 1.627 59.714 58.200 -0.187 0.000 1.141 108 S CB -1.592 61.497 63.200 -0.185 0.000 0.910 108 S HN 0.745 nan 8.310 nan 0.000 0.471 109 K N 0.737 121.042 120.400 -0.158 0.000 2.167 109 K HA 0.231 4.550 4.320 -0.001 0.000 0.214 109 K C 0.433 176.973 176.600 -0.101 0.000 1.024 109 K CA 1.103 57.317 56.287 -0.121 0.000 0.951 109 K CB -0.514 31.934 32.500 -0.088 0.000 0.907 109 K HN 0.725 nan 8.250 nan 0.000 0.459 110 N N 1.292 119.940 118.700 -0.088 0.000 2.347 110 N HA 0.252 4.991 4.740 -0.001 0.000 0.253 110 N C -2.433 173.026 175.510 -0.084 0.000 1.274 110 N CA -1.495 51.511 53.050 -0.073 0.000 0.941 110 N CB 0.543 38.996 38.487 -0.058 0.000 1.200 110 N HN 0.317 nan 8.380 nan 0.000 0.514 111 P HA 0.078 nan 4.420 nan 0.000 0.275 111 P C -0.231 177.021 177.300 -0.079 0.000 1.266 111 P CA -0.387 62.667 63.100 -0.076 0.000 0.793 111 P CB 0.163 31.826 31.700 -0.062 0.000 1.074 112 G N 0.077 108.828 108.800 -0.082 0.000 2.365 112 G HA2 0.333 4.293 3.960 -0.001 0.000 0.249 112 G HA3 0.333 4.293 3.960 -0.001 0.000 0.249 112 G C 0.175 175.038 174.900 -0.061 0.000 1.288 112 G CA -0.168 44.882 45.100 -0.082 0.000 0.887 112 G HN 0.592 nan 8.290 nan 0.000 0.524 113 T N 0.294 114.816 114.554 -0.054 0.000 2.762 113 T HA 0.604 4.953 4.350 -0.001 0.000 0.303 113 T C 0.670 175.365 174.700 -0.010 0.000 0.977 113 T CA -0.105 61.977 62.100 -0.030 0.000 0.961 113 T CB 1.171 70.027 68.868 -0.020 0.000 0.944 113 T HN 1.034 nan 8.240 nan 0.000 0.481 114 A N 3.484 126.295 122.820 -0.015 0.000 2.587 114 A HA 0.297 4.616 4.320 -0.001 0.000 0.233 114 A C 0.337 177.946 177.584 0.042 0.000 1.049 114 A CA 0.158 52.191 52.037 -0.006 0.000 0.754 114 A CB -0.196 18.785 19.000 -0.032 0.000 0.977 114 A HN 1.063 nan 8.150 nan 0.000 0.509 115 H N 2.803 121.830 119.070 -0.072 0.000 3.099 115 H HA 0.304 4.859 4.556 -0.001 0.000 0.342 115 H C -2.455 172.810 175.328 -0.105 0.000 1.054 115 H CA -1.298 54.712 56.048 -0.063 0.000 1.328 115 H CB 1.845 31.578 29.762 -0.049 0.000 1.876 115 H HN 0.363 nan 8.280 nan 0.000 0.495 116 P HA -0.112 nan 4.420 nan 0.000 0.217 116 P C 0.088 177.124 177.300 -0.441 0.000 1.148 116 P CA 1.488 64.408 63.100 -0.301 0.000 0.828 116 P CB 0.103 31.543 31.700 -0.433 0.000 0.783 117 Y N -2.452 118.075 120.300 0.378 0.000 2.641 117 Y HA 0.265 4.815 4.550 -0.001 0.000 0.248 117 Y C 0.204 176.084 175.900 -0.033 0.000 1.170 117 Y CA -1.037 57.152 58.100 0.149 0.000 1.201 117 Y CB -0.066 38.483 38.460 0.149 0.000 1.232 117 Y HN -0.156 nan 8.280 nan 0.000 0.537 118 D N 0.977 121.363 120.400 -0.023 0.000 2.339 118 D HA 0.447 5.086 4.640 -0.001 0.000 0.241 118 D C -0.439 175.815 176.300 -0.078 0.000 1.183 118 D CA 0.416 54.306 54.000 -0.183 0.000 0.859 118 D CB 0.698 41.328 40.800 -0.284 0.000 1.067 118 D HN -0.001 nan 8.370 nan 0.000 0.484 119 S N 1.365 117.037 115.700 -0.048 0.000 2.638 119 S HA 0.797 5.266 4.470 -0.001 0.000 0.274 119 S C 0.058 174.654 174.600 -0.006 0.000 1.157 119 S CA -0.863 57.322 58.200 -0.026 0.000 0.826 119 S CB 1.667 64.870 63.200 0.004 0.000 1.139 119 S HN 0.500 nan 8.310 nan 0.000 0.474 120 G N 0.186 108.981 108.800 -0.008 0.000 2.562 120 G HA2 0.477 4.437 3.960 -0.001 0.000 0.275 120 G HA3 0.477 4.437 3.960 -0.001 0.000 0.275 120 G C -0.989 173.953 174.900 0.070 0.000 1.196 120 G CA -0.068 45.051 45.100 0.032 0.000 0.908 120 G HN 0.628 nan 8.290 nan 0.000 0.524 121 H N 0.996 120.063 119.070 -0.005 0.000 2.658 121 H HA 0.226 4.782 4.556 -0.001 0.000 0.337 121 H C 1.086 176.373 175.328 -0.069 0.000 1.009 121 H CA -0.708 55.309 56.048 -0.052 0.000 1.231 121 H CB 1.762 31.508 29.762 -0.027 0.000 1.508 121 H HN 0.391 nan 8.280 nan 0.000 0.517 122 I N 4.010 124.431 120.570 -0.250 0.000 2.181 122 I HA -0.355 3.815 4.170 -0.001 0.000 0.247 122 I C 1.924 178.086 176.117 0.075 0.000 1.081 122 I CA 1.973 63.190 61.300 -0.139 0.000 1.340 122 I CB -0.056 37.758 38.000 -0.311 0.000 1.036 122 I HN 0.710 nan 8.210 nan 0.000 0.417 123 A N -0.241 122.756 122.820 0.296 0.000 2.066 123 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 123 A C 2.086 179.760 177.584 0.149 0.000 1.157 123 A CA 1.109 53.355 52.037 0.349 0.000 0.670 123 A CB -0.260 19.006 19.000 0.444 0.000 0.804 123 A HN 0.432 nan 8.150 nan 0.000 0.453 124 M N -0.959 118.725 119.600 0.141 0.000 2.357 124 M HA 0.006 4.486 4.480 -0.001 0.000 0.266 124 M C 1.995 178.243 176.300 -0.086 0.000 1.095 124 M CA 1.499 56.786 55.300 -0.022 0.000 1.156 124 M CB -1.914 30.705 32.600 0.032 0.000 1.365 124 M HN 0.309 nan 8.290 nan 0.000 0.447 125 T N 0.571 115.140 114.554 0.023 0.000 2.746 125 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 125 T C 1.693 176.282 174.700 -0.185 0.000 1.039 125 T CA 1.434 63.520 62.100 -0.025 0.000 1.142 125 T CB -0.455 68.470 68.868 0.094 0.000 0.866 125 T HN 0.344 nan 8.240 nan 0.000 0.444 126 Y N 3.103 123.278 120.300 -0.209 0.000 2.070 126 Y HA -0.214 4.336 4.550 -0.001 0.000 0.279 126 Y C 2.719 178.409 175.900 -0.350 0.000 1.134 126 Y CA 1.974 59.919 58.100 -0.258 0.000 1.113 126 Y CB -1.330 37.002 38.460 -0.213 0.000 0.981 126 Y HN 0.296 nan 8.280 nan 0.000 0.487 127 T N -1.874 112.094 114.554 -0.976 0.000 2.881 127 T HA -0.059 4.291 4.350 -0.001 0.000 0.270 127 T C 2.200 176.516 174.700 -0.641 0.000 1.068 127 T CA 1.169 62.605 62.100 -1.107 0.000 1.131 127 T CB -1.390 66.954 68.868 -0.874 0.000 0.871 127 T HN 0.458 nan 8.240 nan 0.000 0.479 128 G N 1.887 110.322 108.800 -0.608 0.000 2.453 128 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.215 128 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.215 128 G C 1.498 175.961 174.900 -0.728 0.000 1.201 128 G CA 0.721 45.371 45.100 -0.750 0.000 0.784 128 G HN 0.506 nan 8.290 nan 0.000 0.545 129 L N 0.542 121.338 121.223 -0.710 0.000 2.042 129 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 129 L C 3.117 179.835 176.870 -0.254 0.000 1.076 129 L CA 1.360 55.949 54.840 -0.417 0.000 0.749 129 L CB -0.512 41.400 42.059 -0.245 0.000 0.893 129 L HN 0.335 nan 8.230 nan 0.000 0.432 130 S N -0.926 114.607 115.700 -0.278 0.000 2.359 130 S HA -0.239 4.230 4.470 -0.001 0.000 0.224 130 S C 2.187 176.743 174.600 -0.074 0.000 1.035 130 S CA 1.691 59.796 58.200 -0.157 0.000 1.018 130 S CB -0.332 62.657 63.200 -0.350 0.000 0.876 130 S HN 0.506 nan 8.310 nan 0.000 0.448 131 C N 1.052 120.280 119.300 -0.120 0.000 2.429 131 C HA 0.023 4.482 4.460 -0.001 0.000 0.277 131 C C 2.533 177.467 174.990 -0.092 0.000 1.262 131 C CA 0.669 59.644 59.018 -0.072 0.000 1.733 131 C CB -1.583 26.106 27.740 -0.084 0.000 2.010 131 C HN 0.587 nan 8.230 nan 0.000 0.483 132 L N 0.361 121.490 121.223 -0.157 0.000 2.012 132 L HA -0.205 4.134 4.340 -0.001 0.000 0.210 132 L C 2.398 179.242 176.870 -0.043 0.000 1.073 132 L CA 1.723 56.488 54.840 -0.125 0.000 0.748 132 L CB -0.573 41.364 42.059 -0.204 0.000 0.891 132 L HN 0.370 nan 8.230 nan 0.000 0.431 133 I N -0.272 120.274 120.570 -0.039 0.000 2.226 133 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 133 I C 2.436 178.543 176.117 -0.017 0.000 1.100 133 I CA 1.482 62.773 61.300 -0.015 0.000 1.374 133 I CB -0.260 37.731 38.000 -0.016 0.000 1.057 133 I HN 0.200 nan 8.210 nan 0.000 0.413 134 I N 0.551 121.108 120.570 -0.022 0.000 2.264 134 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 134 I C 2.128 178.229 176.117 -0.026 0.000 1.111 134 I CA 1.483 62.765 61.300 -0.029 0.000 1.382 134 I CB -0.241 37.726 38.000 -0.056 0.000 1.060 134 I HN 0.230 nan 8.210 nan 0.000 0.418 135 L N 0.347 121.558 121.223 -0.020 0.000 2.610 135 L HA 0.107 4.446 4.340 -0.001 0.000 0.232 135 L C 1.622 178.502 176.870 0.016 0.000 1.149 135 L CA 0.652 55.491 54.840 -0.002 0.000 0.872 135 L CB -0.386 41.678 42.059 0.008 0.000 0.992 135 L HN 0.535 nan 8.230 nan 0.000 0.447 136 G N -0.557 108.251 108.800 0.014 0.000 2.175 136 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 136 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 136 G C 0.259 175.189 174.900 0.049 0.000 0.982 136 G CA 0.160 45.274 45.100 0.024 0.000 0.641 136 G HN 0.406 nan 8.290 nan 0.000 0.527 137 D N 0.932 121.374 120.400 0.070 0.000 2.378 137 D HA 0.255 4.894 4.640 -0.001 0.000 0.238 137 D C 1.177 177.555 176.300 0.130 0.000 1.180 137 D CA 0.805 54.880 54.000 0.124 0.000 0.895 137 D CB 0.563 41.466 40.800 0.171 0.000 1.192 137 D HN 0.414 nan 8.370 nan 0.000 0.438 138 D N 0.634 121.140 120.400 0.177 0.000 2.363 138 D HA 0.061 4.700 4.640 -0.001 0.000 0.214 138 D C 0.921 177.428 176.300 0.345 0.000 1.093 138 D CA -0.324 53.806 54.000 0.217 0.000 0.837 138 D CB 0.036 40.954 40.800 0.197 0.000 0.948 138 D HN 0.233 nan 8.370 nan 0.000 0.507 139 L N 0.314 121.733 121.223 0.326 0.000 4.625 139 L HA -0.310 4.029 4.340 -0.001 0.000 0.428 139 L C 1.787 178.812 176.870 0.258 0.000 1.129 139 L CA 1.086 56.138 54.840 0.354 0.000 0.978 139 L CB -2.920 39.384 42.059 0.408 0.000 2.043 139 L HN 0.382 nan 8.230 nan 0.000 0.847 140 S N -1.262 114.557 115.700 0.200 0.000 2.419 140 S HA -0.121 4.348 4.470 -0.001 0.000 0.233 140 S C 1.673 176.270 174.600 -0.005 0.000 1.016 140 S CA 1.253 59.492 58.200 0.065 0.000 0.974 140 S CB -0.226 63.005 63.200 0.052 0.000 0.786 140 S HN 0.650 nan 8.310 nan 0.000 0.492 141 R N 0.688 121.174 120.500 -0.024 0.000 2.320 141 R HA 0.316 4.655 4.340 -0.001 0.000 0.211 141 R C -0.603 175.723 176.300 0.043 0.000 0.931 141 R CA -0.071 55.907 56.100 -0.203 0.000 1.071 141 R CB 0.164 29.964 30.300 -0.833 0.000 1.025 141 R HN 0.256 nan 8.270 nan 0.000 0.495 142 V N 1.727 121.764 119.914 0.206 0.000 2.432 142 V HA 0.016 4.136 4.120 -0.001 0.000 0.275 142 V C 0.245 176.366 176.094 0.044 0.000 1.043 142 V CA -0.622 61.814 62.300 0.228 0.000 0.925 142 V CB 1.457 33.438 31.823 0.263 0.000 0.985 142 V HN 0.105 nan 8.190 nan 0.000 0.466 143 D N 4.957 125.358 120.400 0.002 0.000 2.545 143 D HA 0.082 4.721 4.640 -0.001 0.000 0.227 143 D C 1.311 177.582 176.300 -0.049 0.000 1.150 143 D CA -0.019 53.950 54.000 -0.052 0.000 1.046 143 D CB 0.420 41.177 40.800 -0.073 0.000 1.098 143 D HN 0.517 nan 8.370 nan 0.000 0.502 144 K N 1.268 121.623 120.400 -0.076 0.000 2.059 144 K HA -0.203 4.116 4.320 -0.001 0.000 0.212 144 K C 1.510 178.062 176.600 -0.081 0.000 1.050 144 K CA 1.038 57.269 56.287 -0.093 0.000 0.927 144 K CB 0.227 32.613 32.500 -0.190 0.000 0.714 144 K HN 0.340 nan 8.250 nan 0.000 0.447 145 E N 0.392 120.539 120.200 -0.088 0.000 2.110 145 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 145 E C 2.062 178.630 176.600 -0.054 0.000 0.988 145 E CA 1.179 57.537 56.400 -0.070 0.000 0.804 145 E CB -0.213 29.445 29.700 -0.071 0.000 0.745 145 E HN 0.348 nan 8.360 nan 0.000 0.458 146 A N 0.801 123.588 122.820 -0.055 0.000 1.877 146 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 146 A C 2.664 180.225 177.584 -0.038 0.000 1.186 146 A CA 1.464 53.470 52.037 -0.051 0.000 0.620 146 A CB -0.962 17.998 19.000 -0.066 0.000 0.822 146 A HN 0.348 nan 8.150 nan 0.000 0.443 147 C N -0.660 118.624 119.300 -0.027 0.000 2.413 147 C HA -0.094 4.366 4.460 -0.001 0.000 0.276 147 C C 2.647 177.629 174.990 -0.013 0.000 1.236 147 C CA 1.095 60.112 59.018 -0.001 0.000 1.735 147 C CB -1.562 26.202 27.740 0.040 0.000 2.031 147 C HN 0.625 nan 8.230 nan 0.000 0.474 148 L N 0.925 122.131 121.223 -0.028 0.000 2.083 148 L HA -0.153 4.187 4.340 -0.001 0.000 0.209 148 L C 2.853 179.719 176.870 -0.007 0.000 1.083 148 L CA 1.502 56.326 54.840 -0.027 0.000 0.752 148 L CB -0.741 41.293 42.059 -0.042 0.000 0.899 148 L HN 0.359 nan 8.230 nan 0.000 0.433 149 A N 0.327 123.139 122.820 -0.015 0.000 1.898 149 A HA -0.101 4.219 4.320 -0.001 0.000 0.216 149 A C 2.416 179.998 177.584 -0.002 0.000 1.181 149 A CA 1.648 53.679 52.037 -0.010 0.000 0.620 149 A CB -1.182 17.805 19.000 -0.023 0.000 0.819 149 A HN 0.424 nan 8.150 nan 0.000 0.442 150 G N -0.440 108.356 108.800 -0.008 0.000 2.422 150 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.218 150 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.218 150 G C 1.585 176.497 174.900 0.020 0.000 1.146 150 G CA 0.912 46.009 45.100 -0.004 0.000 0.769 150 G HN 0.405 nan 8.290 nan 0.000 0.547 151 L N -0.209 121.033 121.223 0.031 0.000 1.994 151 L HA -0.064 4.275 4.340 -0.001 0.000 0.208 151 L C 3.224 180.202 176.870 0.180 0.000 1.071 151 L CA 1.268 56.157 54.840 0.083 0.000 0.745 151 L CB -0.289 41.789 42.059 0.032 0.000 0.892 151 L HN 0.194 nan 8.230 nan 0.000 0.431 152 R N -0.512 120.059 120.500 0.119 0.000 2.119 152 R HA -0.233 4.106 4.340 -0.001 0.000 0.246 152 R C 2.196 178.520 176.300 0.040 0.000 1.146 152 R CA 1.562 57.719 56.100 0.096 0.000 0.962 152 R CB -0.537 29.791 30.300 0.047 0.000 0.863 152 R HN 0.467 nan 8.270 nan 0.000 0.442 153 A N 0.826 123.662 122.820 0.026 0.000 2.024 153 A HA -0.116 4.204 4.320 -0.001 0.000 0.220 153 A C 2.056 179.632 177.584 -0.014 0.000 1.164 153 A CA 1.145 53.180 52.037 -0.004 0.000 0.643 153 A CB -0.371 18.625 19.000 -0.008 0.000 0.806 153 A HN 0.216 nan 8.150 nan 0.000 0.451 154 L N -1.003 120.242 121.223 0.035 0.000 2.341 154 L HA 0.006 4.345 4.340 -0.001 0.000 0.214 154 L C 1.498 178.307 176.870 -0.101 0.000 1.115 154 L CA 0.086 54.952 54.840 0.043 0.000 0.820 154 L CB -0.301 41.859 42.059 0.168 0.000 0.944 154 L HN 0.513 nan 8.230 nan 0.000 0.452 155 Q N 1.239 120.837 119.800 -0.337 0.000 2.352 155 Q HA 0.299 4.639 4.340 -0.001 0.000 0.260 155 Q C -0.583 175.160 176.000 -0.428 0.000 0.976 155 Q CA -0.043 55.248 55.803 -0.852 0.000 0.881 155 Q CB 0.900 29.009 28.738 -1.048 0.000 1.235 155 Q HN 0.226 nan 8.270 nan 0.000 0.419 156 L N 2.196 123.176 121.223 -0.405 0.000 2.416 156 L HA 0.335 4.675 4.340 -0.001 0.000 0.263 156 L C 1.756 178.520 176.870 -0.176 0.000 1.065 156 L CA -0.010 54.699 54.840 -0.218 0.000 0.798 156 L CB 0.534 42.496 42.059 -0.162 0.000 1.267 156 L HN 0.901 nan 8.230 nan 0.000 0.467 157 E N 0.669 120.809 120.200 -0.099 0.000 2.118 157 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 157 E C 1.262 177.837 176.600 -0.042 0.000 0.992 157 E CA 1.665 58.027 56.400 -0.063 0.000 0.804 157 E CB -0.816 28.863 29.700 -0.034 0.000 0.741 157 E HN 0.866 nan 8.360 nan 0.000 0.458 158 D N -1.991 118.394 120.400 -0.025 0.000 2.363 158 D HA 0.233 4.872 4.640 -0.001 0.000 0.226 158 D C 1.499 177.841 176.300 0.070 0.000 1.020 158 D CA 1.160 55.193 54.000 0.055 0.000 0.892 158 D CB -0.000 40.884 40.800 0.140 0.000 0.900 158 D HN 0.848 nan 8.370 nan 0.000 0.531 159 G N -0.099 108.653 108.800 -0.081 0.000 2.258 159 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.233 159 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.233 159 G C 0.571 175.299 174.900 -0.287 0.000 1.006 159 G CA 0.435 45.472 45.100 -0.105 0.000 0.620 159 G HN 0.813 nan 8.290 nan 0.000 0.511 160 S N -0.131 115.246 115.700 -0.539 0.000 2.640 160 S HA 0.810 5.279 4.470 -0.001 0.000 0.262 160 S C -0.122 174.238 174.600 -0.399 0.000 1.232 160 S CA -0.214 57.600 58.200 -0.643 0.000 0.988 160 S CB 1.193 63.676 63.200 -1.195 0.000 1.034 160 S HN 0.577 nan 8.310 nan 0.000 0.569 161 F N -1.472 118.395 119.950 -0.137 0.000 2.611 161 F HA 0.606 5.132 4.527 -0.001 0.000 0.324 161 F C 0.259 176.123 175.800 0.107 0.000 1.061 161 F CA -1.038 56.958 58.000 -0.007 0.000 0.954 161 F CB 1.499 40.519 39.000 0.035 0.000 1.301 161 F HN 0.666 nan 8.300 nan 0.000 0.482 162 C N 0.420 119.838 119.300 0.196 0.000 2.407 162 C HA 0.702 5.161 4.460 -0.001 0.000 0.366 162 C C 1.423 176.229 174.990 -0.307 0.000 1.213 162 C CA -0.093 58.962 59.018 0.063 0.000 2.011 162 C CB 1.387 29.123 27.740 -0.005 0.000 2.306 162 C HN 0.967 nan 8.230 nan 0.000 0.527 163 A N 0.507 122.894 122.820 -0.721 0.000 1.984 163 A HA 0.372 4.692 4.320 -0.001 0.000 0.214 163 A C 0.608 177.762 177.584 -0.717 0.000 1.173 163 A CA 1.193 52.501 52.037 -1.214 0.000 0.673 163 A CB -0.157 17.804 19.000 -1.731 0.000 0.830 163 A HN 1.294 nan 8.150 nan 0.000 0.453 164 V N -5.035 114.653 119.914 -0.376 0.000 2.925 164 V HA 0.510 4.630 4.120 -0.001 0.000 0.311 164 V C -2.397 173.646 176.094 -0.085 0.000 1.104 164 V CA -1.609 60.582 62.300 -0.181 0.000 0.954 164 V CB 1.845 33.621 31.823 -0.079 0.000 1.022 164 V HN 0.052 nan 8.190 nan 0.000 0.427 165 P HA -0.102 nan 4.420 nan 0.000 0.220 165 P C 0.919 178.217 177.300 -0.003 0.000 1.148 165 P CA 1.393 64.479 63.100 -0.023 0.000 0.803 165 P CB 0.409 32.098 31.700 -0.020 0.000 0.782 166 E N -0.182 120.030 120.200 0.020 0.000 2.338 166 E HA 0.225 4.574 4.350 -0.001 0.000 0.197 166 E C 1.128 177.752 176.600 0.040 0.000 1.007 166 E CA 0.858 57.288 56.400 0.049 0.000 0.849 166 E CB -0.639 29.121 29.700 0.100 0.000 0.774 166 E HN 0.366 nan 8.360 nan 0.000 0.506 167 G N -0.478 108.332 108.800 0.018 0.000 2.640 167 G HA2 0.242 4.202 3.960 -0.001 0.000 0.686 167 G HA3 0.242 4.202 3.960 -0.001 0.000 0.686 167 G C -0.316 174.601 174.900 0.029 0.000 1.229 167 G CA -0.479 44.633 45.100 0.021 0.000 0.796 167 G HN 0.614 nan 8.290 nan 0.000 0.654 168 S N -0.403 115.322 115.700 0.041 0.000 2.669 168 S HA 0.749 5.218 4.470 -0.001 0.000 0.266 168 S C -0.450 174.220 174.600 0.116 0.000 1.149 168 S CA 0.105 58.352 58.200 0.079 0.000 0.842 168 S CB 1.451 64.688 63.200 0.062 0.000 1.160 168 S HN 2.031 nan 8.310 nan 0.000 0.487 169 E N 1.351 121.654 120.200 0.172 0.000 2.392 169 E HA 0.329 4.678 4.350 -0.001 0.000 0.256 169 E C -0.829 175.912 176.600 0.235 0.000 1.145 169 E CA -0.454 56.042 56.400 0.160 0.000 0.929 169 E CB 0.139 29.920 29.700 0.134 0.000 0.998 169 E HN 0.758 nan 8.360 nan 0.000 0.442 170 N N 0.568 119.356 118.700 0.146 0.000 2.249 170 N HA 0.399 5.138 4.740 -0.001 0.000 0.296 170 N C -1.373 174.156 175.510 0.030 0.000 1.051 170 N CA -0.526 52.613 53.050 0.148 0.000 0.815 170 N CB 2.143 40.671 38.487 0.068 0.000 1.487 170 N HN 0.628 nan 8.380 nan 0.000 0.475 171 D N -0.237 120.134 120.400 -0.048 0.000 2.809 171 D HA 0.111 4.750 4.640 -0.001 0.000 0.336 171 D C 0.586 176.859 176.300 -0.045 0.000 1.367 171 D CA -0.661 53.317 54.000 -0.037 0.000 0.815 171 D CB 0.439 41.188 40.800 -0.085 0.000 1.381 171 D HN 0.217 nan 8.370 nan 0.000 0.471 172 M N 0.063 119.721 119.600 0.096 0.000 2.195 172 M HA 0.032 4.511 4.480 -0.001 0.000 0.260 172 M C 1.815 178.125 176.300 0.018 0.000 1.066 172 M CA 1.785 57.160 55.300 0.125 0.000 1.089 172 M CB -0.381 32.284 32.600 0.107 0.000 1.377 172 M HN 0.459 nan 8.290 nan 0.000 0.411 173 R N -1.306 119.098 120.500 -0.160 0.000 2.096 173 R HA -0.170 4.170 4.340 -0.001 0.000 0.240 173 R C 2.076 178.401 176.300 0.042 0.000 1.139 173 R CA 2.070 58.076 56.100 -0.157 0.000 0.952 173 R CB -0.706 29.328 30.300 -0.443 0.000 0.854 173 R HN 0.434 nan 8.270 nan 0.000 0.436 174 F N -0.364 119.637 119.950 0.084 0.000 2.456 174 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 174 F C 2.268 178.014 175.800 -0.089 0.000 1.104 174 F CA -0.123 57.889 58.000 0.020 0.000 1.435 174 F CB -0.001 39.031 39.000 0.054 0.000 1.078 174 F HN -0.169 nan 8.300 nan 0.000 0.546 175 V N -0.304 119.709 119.914 0.164 0.000 2.358 175 V HA -0.328 3.791 4.120 -0.001 0.000 0.246 175 V C 2.044 178.139 176.094 0.002 0.000 1.047 175 V CA 1.812 64.172 62.300 0.100 0.000 1.035 175 V CB -0.760 31.194 31.823 0.219 0.000 0.658 175 V HN 0.387 nan 8.190 nan 0.000 0.452 176 Y N 0.283 120.558 120.300 -0.043 0.000 2.181 176 Y HA -0.262 4.288 4.550 -0.001 0.000 0.288 176 Y C 2.539 178.315 175.900 -0.207 0.000 1.146 176 Y CA 1.640 59.687 58.100 -0.087 0.000 1.164 176 Y CB -0.737 37.708 38.460 -0.025 0.000 0.982 176 Y HN 0.241 nan 8.280 nan 0.000 0.515 177 C N 0.368 119.504 119.300 -0.272 0.000 2.429 177 C HA -0.139 4.321 4.460 -0.001 0.000 0.277 177 C C 3.080 177.792 174.990 -0.463 0.000 1.262 177 C CA 1.237 59.992 59.018 -0.439 0.000 1.733 177 C CB -1.766 25.946 27.740 -0.046 0.000 2.010 177 C HN 0.739 nan 8.230 nan 0.000 0.483 178 A N 0.418 122.935 122.820 -0.506 0.000 1.883 178 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 178 A C 2.266 179.591 177.584 -0.433 0.000 1.186 178 A CA 2.409 54.062 52.037 -0.640 0.000 0.624 178 A CB -0.896 17.244 19.000 -1.433 0.000 0.822 178 A HN 0.560 nan 8.150 nan 0.000 0.444 179 S N -0.908 114.603 115.700 -0.315 0.000 2.359 179 S HA -0.219 4.250 4.470 -0.001 0.000 0.224 179 S C 1.955 176.378 174.600 -0.294 0.000 1.035 179 S CA 1.496 59.629 58.200 -0.111 0.000 1.018 179 S CB -0.756 62.484 63.200 0.067 0.000 0.876 179 S HN 0.714 nan 8.310 nan 0.000 0.448 180 C N 1.233 120.237 119.300 -0.494 0.000 2.425 180 C HA 0.009 4.469 4.460 -0.001 0.000 0.277 180 C C 2.439 177.296 174.990 -0.221 0.000 1.280 180 C CA 0.269 59.032 59.018 -0.425 0.000 1.744 180 C CB -1.380 25.871 27.740 -0.816 0.000 1.989 180 C HN 0.548 nan 8.230 nan 0.000 0.491 181 I N -0.064 120.343 120.570 -0.271 0.000 2.142 181 I HA -0.233 3.937 4.170 -0.001 0.000 0.240 181 I C 2.597 178.543 176.117 -0.285 0.000 1.078 181 I CA 1.465 62.648 61.300 -0.194 0.000 1.343 181 I CB -0.563 37.327 38.000 -0.183 0.000 1.046 181 I HN 0.354 nan 8.210 nan 0.000 0.405 182 C N -0.148 118.849 119.300 -0.506 0.000 2.413 182 C HA -0.239 4.220 4.460 -0.001 0.000 0.276 182 C C 2.806 177.231 174.990 -0.942 0.000 1.248 182 C CA 0.801 59.305 59.018 -0.857 0.000 1.742 182 C CB -1.059 25.829 27.740 -1.421 0.000 2.017 182 C HN 0.509 nan 8.230 nan 0.000 0.481 183 Y N 0.927 120.724 120.300 -0.838 0.000 2.145 183 Y HA -0.196 4.354 4.550 -0.001 0.000 0.286 183 Y C 2.503 178.361 175.900 -0.069 0.000 1.145 183 Y CA 1.816 59.725 58.100 -0.317 0.000 1.148 183 Y CB -0.385 38.045 38.460 -0.049 0.000 0.981 183 Y HN 0.237 nan 8.280 nan 0.000 0.507 184 M N -0.626 119.033 119.600 0.099 0.000 2.175 184 M HA -0.187 4.293 4.480 -0.001 0.000 0.264 184 M C 1.701 178.122 176.300 0.202 0.000 1.063 184 M CA 1.422 56.831 55.300 0.181 0.000 1.119 184 M CB -0.234 32.450 32.600 0.139 0.000 1.377 184 M HN 0.254 nan 8.290 nan 0.000 0.415 185 L N -0.061 121.180 121.223 0.030 0.000 2.599 185 L HA 0.018 4.357 4.340 -0.001 0.000 0.230 185 L C 0.469 177.310 176.870 -0.048 0.000 1.141 185 L CA -0.190 54.693 54.840 0.071 0.000 0.877 185 L CB -0.828 41.192 42.059 -0.064 0.000 1.009 185 L HN 0.428 nan 8.230 nan 0.000 0.447 186 N N 2.077 120.608 118.700 -0.282 0.000 2.707 186 N HA -0.270 4.469 4.740 -0.001 0.000 0.253 186 N C -0.479 174.895 175.510 -0.227 0.000 0.998 186 N CA 0.451 53.239 53.050 -0.436 0.000 0.751 186 N CB -0.914 37.039 38.487 -0.890 0.000 0.920 186 N HN 0.452 nan 8.380 nan 0.000 0.539 187 N N -0.036 118.487 118.700 -0.294 0.000 2.572 187 N HA 0.174 4.913 4.740 -0.001 0.000 0.287 187 N C -0.795 174.566 175.510 -0.248 0.000 1.136 187 N CA -0.533 52.423 53.050 -0.155 0.000 0.900 187 N CB 0.079 38.496 38.487 -0.118 0.000 1.484 187 N HN 0.274 nan 8.380 nan 0.000 0.526 188 W N 2.003 123.301 121.300 -0.004 0.000 3.400 188 W HA 0.157 4.816 4.660 -0.001 0.000 0.347 188 W C 1.850 178.383 176.519 0.024 0.000 1.218 188 W CA -0.156 57.200 57.345 0.018 0.000 1.837 188 W CB 0.118 29.594 29.460 0.028 0.000 1.067 188 W HN 0.642 nan 8.180 nan 0.000 0.701 189 S N -1.324 114.457 115.700 0.135 0.000 2.515 189 S HA -0.010 4.459 4.470 -0.001 0.000 0.231 189 S C 1.958 176.607 174.600 0.083 0.000 0.987 189 S CA 0.877 59.136 58.200 0.098 0.000 0.936 189 S CB -0.439 62.789 63.200 0.047 0.000 0.766 189 S HN 0.267 nan 8.310 nan 0.000 0.528 190 G N 1.399 110.234 108.800 0.058 0.000 2.679 190 G HA2 0.303 4.262 3.960 -0.001 0.000 0.212 190 G HA3 0.303 4.262 3.960 -0.001 0.000 0.212 190 G C 0.358 175.356 174.900 0.164 0.000 1.137 190 G CA 0.597 45.730 45.100 0.055 0.000 0.787 190 G HN 0.757 nan 8.290 nan 0.000 0.534 191 M N -2.384 117.351 119.600 0.225 0.000 2.644 191 M HA 0.466 4.945 4.480 -0.001 0.000 0.273 191 M C -2.176 174.261 176.300 0.229 0.000 1.253 191 M CA -1.045 54.447 55.300 0.320 0.000 0.852 191 M CB 2.070 34.980 32.600 0.516 0.000 1.708 191 M HN -0.173 nan 8.290 nan 0.000 0.471 192 D N 2.188 122.686 120.400 0.163 0.000 2.494 192 D HA 0.248 4.887 4.640 -0.001 0.000 0.217 192 D C 0.625 176.995 176.300 0.116 0.000 1.153 192 D CA -0.175 53.883 54.000 0.097 0.000 0.954 192 D CB 0.910 41.728 40.800 0.030 0.000 1.034 192 D HN 0.860 nan 8.370 nan 0.000 0.518 193 M N 2.847 122.525 119.600 0.130 0.000 2.144 193 M HA -0.267 4.212 4.480 -0.001 0.000 0.260 193 M C 2.028 178.352 176.300 0.039 0.000 1.067 193 M CA 1.554 56.909 55.300 0.092 0.000 1.095 193 M CB 0.166 32.771 32.600 0.008 0.000 1.365 193 M HN 0.206 nan 8.290 nan 0.000 0.406 194 K N 0.443 120.855 120.400 0.020 0.000 2.026 194 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 194 K C 1.749 178.358 176.600 0.015 0.000 1.048 194 K CA 2.020 58.308 56.287 0.001 0.000 0.929 194 K CB -0.426 32.071 32.500 -0.004 0.000 0.713 194 K HN 0.616 nan 8.250 nan 0.000 0.439 195 K N -0.457 119.960 120.400 0.028 0.000 2.097 195 K HA 0.078 4.397 4.320 -0.001 0.000 0.205 195 K C 2.424 179.071 176.600 0.079 0.000 1.050 195 K CA 1.064 57.371 56.287 0.034 0.000 0.938 195 K CB -0.335 32.166 32.500 0.001 0.000 0.718 195 K HN 0.378 nan 8.250 nan 0.000 0.442 196 A N 1.619 124.504 122.820 0.108 0.000 1.877 196 A HA -0.156 4.163 4.320 -0.001 0.000 0.216 196 A C 2.096 179.779 177.584 0.165 0.000 1.186 196 A CA 1.290 53.439 52.037 0.187 0.000 0.620 196 A CB -0.593 18.565 19.000 0.262 0.000 0.822 196 A HN 0.167 nan 8.150 nan 0.000 0.443 197 I N -0.525 120.090 120.570 0.075 0.000 2.226 197 I HA -0.234 3.935 4.170 -0.001 0.000 0.245 197 I C 2.862 178.972 176.117 -0.012 0.000 1.100 197 I CA 1.526 62.825 61.300 -0.001 0.000 1.374 197 I CB -0.250 37.713 38.000 -0.062 0.000 1.057 197 I HN 0.454 nan 8.210 nan 0.000 0.413 198 S N 0.209 115.921 115.700 0.019 0.000 2.356 198 S HA -0.282 4.188 4.470 -0.001 0.000 0.223 198 S C 2.191 176.813 174.600 0.037 0.000 1.032 198 S CA 1.427 59.634 58.200 0.010 0.000 1.005 198 S CB -0.477 62.739 63.200 0.026 0.000 0.867 198 S HN 0.488 nan 8.310 nan 0.000 0.449 199 Y N 1.817 122.115 120.300 -0.003 0.000 2.128 199 Y HA -0.080 4.469 4.550 -0.001 0.000 0.284 199 Y C 1.980 177.892 175.900 0.019 0.000 1.154 199 Y CA 1.908 60.016 58.100 0.013 0.000 1.149 199 Y CB -0.436 38.046 38.460 0.037 0.000 0.976 199 Y HN 0.307 nan 8.280 nan 0.000 0.505 200 I N -0.235 120.396 120.570 0.102 0.000 2.208 200 I HA -0.353 3.816 4.170 -0.001 0.000 0.245 200 I C 2.570 178.684 176.117 -0.005 0.000 1.097 200 I CA 1.513 62.842 61.300 0.049 0.000 1.363 200 I CB -0.449 37.604 38.000 0.087 0.000 1.051 200 I HN 0.189 nan 8.210 nan 0.000 0.413 201 R N 0.620 121.088 120.500 -0.054 0.000 2.073 201 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 201 R C 2.379 178.668 176.300 -0.019 0.000 1.134 201 R CA 1.320 57.406 56.100 -0.022 0.000 0.952 201 R CB -0.315 29.921 30.300 -0.106 0.000 0.850 201 R HN 0.330 nan 8.270 nan 0.000 0.433 202 R N 0.482 120.920 120.500 -0.103 0.000 2.293 202 R HA -0.067 4.272 4.340 -0.001 0.000 0.219 202 R C 2.129 178.317 176.300 -0.187 0.000 1.091 202 R CA 1.391 57.411 56.100 -0.133 0.000 1.004 202 R CB -0.088 30.117 30.300 -0.159 0.000 0.865 202 R HN 0.265 nan 8.270 nan 0.000 0.469 203 S N -0.184 115.375 115.700 -0.235 0.000 2.558 203 S HA -0.007 4.462 4.470 -0.001 0.000 0.217 203 S C 0.905 175.405 174.600 -0.168 0.000 0.975 203 S CA -0.273 57.781 58.200 -0.242 0.000 0.912 203 S CB -0.020 63.009 63.200 -0.285 0.000 0.776 203 S HN 0.195 nan 8.310 nan 0.000 0.526 204 M N 3.118 122.652 119.600 -0.111 0.000 2.246 204 M HA 0.243 4.723 4.480 -0.001 0.000 0.350 204 M C 0.321 176.526 176.300 -0.158 0.000 1.406 204 M CA 0.026 55.239 55.300 -0.146 0.000 1.089 204 M CB 0.768 33.329 32.600 -0.066 0.000 1.782 204 M HN 0.306 nan 8.290 nan 0.000 0.457 205 S N 3.514 119.061 115.700 -0.254 0.000 2.681 205 S HA 0.219 4.688 4.470 -0.001 0.000 0.270 205 S C 0.721 175.185 174.600 -0.228 0.000 1.209 205 S CA -0.445 57.603 58.200 -0.253 0.000 0.988 205 S CB 0.502 63.449 63.200 -0.421 0.000 1.006 205 S HN 0.758 nan 8.310 nan 0.000 0.558 206 Y N 0.675 120.939 120.300 -0.061 0.000 2.421 206 Y HA 0.060 4.609 4.550 -0.001 0.000 0.292 206 Y C 1.449 177.339 175.900 -0.017 0.000 1.136 206 Y CA 1.263 59.344 58.100 -0.032 0.000 1.255 206 Y CB -0.780 37.671 38.460 -0.015 0.000 0.991 206 Y HN 0.636 nan 8.280 nan 0.000 0.552 207 D N -1.054 118.908 120.400 -0.730 0.000 2.328 207 D HA -0.047 4.593 4.640 -0.001 0.000 0.226 207 D C 0.152 176.350 176.300 -0.169 0.000 1.066 207 D CA 0.430 54.231 54.000 -0.333 0.000 0.861 207 D CB -0.666 39.933 40.800 -0.335 0.000 0.912 207 D HN 0.427 nan 8.370 nan 0.000 0.521 208 N N -1.111 117.421 118.700 -0.280 0.000 2.965 208 N HA -0.103 4.636 4.740 -0.001 0.000 0.232 208 N C 0.687 175.884 175.510 -0.523 0.000 0.913 208 N CA 1.219 54.100 53.050 -0.281 0.000 0.981 208 N CB -1.632 36.790 38.487 -0.109 0.000 1.077 208 N HN 0.498 nan 8.380 nan 0.000 0.589 209 G N -0.145 108.048 108.800 -1.012 0.000 2.557 209 G HA2 0.604 4.563 3.960 -0.001 0.000 0.292 209 G HA3 0.604 4.563 3.960 -0.001 0.000 0.292 209 G C -0.314 174.067 174.900 -0.865 0.000 1.237 209 G CA -0.383 43.773 45.100 -1.573 0.000 0.978 209 G HN 0.041 nan 8.290 nan 0.000 0.498 210 L N 0.408 121.200 121.223 -0.718 0.000 2.307 210 L HA 0.676 5.016 4.340 -0.001 0.000 0.284 210 L C 0.771 177.456 176.870 -0.309 0.000 1.023 210 L CA -0.521 54.089 54.840 -0.384 0.000 0.810 210 L CB 1.176 43.095 42.059 -0.234 0.000 1.231 210 L HN 0.705 nan 8.230 nan 0.000 0.423 211 A N 2.267 124.953 122.820 -0.223 0.000 2.263 211 A HA 0.498 4.818 4.320 -0.001 0.000 0.318 211 A C 0.794 178.317 177.584 -0.101 0.000 1.111 211 A CA -0.356 51.594 52.037 -0.146 0.000 0.901 211 A CB 0.591 19.513 19.000 -0.129 0.000 1.280 211 A HN 0.702 nan 8.150 nan 0.000 0.503 212 Q N -0.575 119.178 119.800 -0.078 0.000 2.226 212 Q HA 0.070 4.410 4.340 -0.001 0.000 0.204 212 Q C 0.760 176.787 176.000 0.045 0.000 0.975 212 Q CA 1.405 57.184 55.803 -0.040 0.000 0.866 212 Q CB -0.119 28.573 28.738 -0.077 0.000 0.915 212 Q HN 0.908 nan 8.270 nan 0.000 0.440 213 G N -1.444 107.335 108.800 -0.035 0.000 2.576 213 G HA2 0.518 4.477 3.960 -0.001 0.000 0.290 213 G HA3 0.518 4.477 3.960 -0.001 0.000 0.290 213 G C -1.523 173.285 174.900 -0.154 0.000 1.442 213 G CA -0.399 44.643 45.100 -0.096 0.000 0.792 213 G HN 0.146 nan 8.290 nan 0.000 0.491 214 A N -0.759 121.935 122.820 -0.211 0.000 2.587 214 A HA 0.506 4.825 4.320 -0.001 0.000 0.235 214 A C 1.823 179.372 177.584 -0.059 0.000 1.044 214 A CA 1.883 53.838 52.037 -0.136 0.000 0.754 214 A CB -0.353 18.576 19.000 -0.119 0.000 0.968 214 A HN 2.863 nan 8.150 nan 0.000 0.509 215 G N 0.789 109.566 108.800 -0.039 0.000 2.347 215 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.247 215 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.247 215 G C 0.256 175.162 174.900 0.011 0.000 1.037 215 G CA 0.452 45.553 45.100 0.002 0.000 0.622 215 G HN 0.808 nan 8.290 nan 0.000 0.521 216 L N 1.352 122.566 121.223 -0.015 0.000 2.476 216 L HA 0.438 4.778 4.340 -0.001 0.000 0.255 216 L C 1.089 177.950 176.870 -0.016 0.000 1.218 216 L CA -0.361 54.474 54.840 -0.009 0.000 0.819 216 L CB 0.458 42.503 42.059 -0.023 0.000 1.119 216 L HN 0.507 nan 8.230 nan 0.000 0.485 217 E N 0.353 120.555 120.200 0.003 0.000 2.324 217 E HA 0.109 4.458 4.350 -0.001 0.000 0.271 217 E C -0.269 176.312 176.600 -0.032 0.000 1.028 217 E CA -0.431 55.972 56.400 0.005 0.000 0.890 217 E CB 0.665 30.395 29.700 0.050 0.000 1.004 217 E HN 0.629 nan 8.360 nan 0.000 0.431 218 S N 4.533 120.156 115.700 -0.129 0.000 2.558 218 S HA -0.004 4.465 4.470 -0.001 0.000 0.288 218 S C -0.183 174.399 174.600 -0.029 0.000 1.318 218 S CA -0.361 57.678 58.200 -0.269 0.000 1.056 218 S CB 0.773 63.568 63.200 -0.675 0.000 0.853 218 S HN 0.672 nan 8.310 nan 0.000 0.505 219 H N 0.743 119.703 119.070 -0.183 0.000 2.974 219 H HA 0.366 4.922 4.556 -0.001 0.000 0.366 219 H C 1.118 176.519 175.328 0.123 0.000 1.155 219 H CA 0.000 56.074 56.048 0.042 0.000 1.186 219 H CB 1.576 31.322 29.762 -0.027 0.000 1.799 219 H HN 0.721 nan 8.280 nan 0.000 0.541 220 G N 1.875 110.708 108.800 0.054 0.000 2.442 220 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.219 220 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.219 220 G C 1.449 176.526 174.900 0.295 0.000 1.141 220 G CA 0.850 46.114 45.100 0.272 0.000 0.763 220 G HN 0.657 nan 8.290 nan 0.000 0.554 221 G N 0.923 109.964 108.800 0.403 0.000 2.404 221 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.215 221 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.215 221 G C 2.220 177.076 174.900 -0.074 0.000 1.174 221 G CA 1.808 46.832 45.100 -0.127 0.000 0.780 221 G HN 0.650 nan 8.290 nan 0.000 0.537 222 S N -0.038 115.682 115.700 0.033 0.000 2.428 222 S HA -0.067 4.402 4.470 -0.001 0.000 0.230 222 S C 2.211 176.794 174.600 -0.027 0.000 1.014 222 S CA 1.767 59.943 58.200 -0.041 0.000 0.957 222 S CB -0.559 62.602 63.200 -0.066 0.000 0.784 222 S HN 0.251 nan 8.310 nan 0.000 0.499 223 T N 2.061 116.609 114.554 -0.009 0.000 2.777 223 T HA 0.016 4.366 4.350 -0.001 0.000 0.266 223 T C 1.263 175.970 174.700 0.012 0.000 1.040 223 T CA 1.385 63.455 62.100 -0.049 0.000 1.141 223 T CB -0.538 68.294 68.868 -0.059 0.000 0.868 223 T HN 0.498 nan 8.240 nan 0.000 0.444 224 F N 1.552 121.488 119.950 -0.025 0.000 2.075 224 F HA -0.163 4.363 4.527 -0.001 0.000 0.297 224 F C 2.435 178.180 175.800 -0.093 0.000 1.113 224 F CA 0.744 58.723 58.000 -0.035 0.000 1.218 224 F CB -0.919 38.108 39.000 0.044 0.000 0.984 224 F HN 0.148 nan 8.300 nan 0.000 0.472 225 C N 1.045 120.201 119.300 -0.240 0.000 2.401 225 C HA -0.129 4.330 4.460 -0.001 0.000 0.276 225 C C 3.095 177.999 174.990 -0.144 0.000 1.233 225 C CA 1.329 60.163 59.018 -0.307 0.000 1.753 225 C CB -1.986 25.721 27.740 -0.055 0.000 2.029 225 C HN 0.758 nan 8.230 nan 0.000 0.478 226 G N 0.443 109.200 108.800 -0.071 0.000 2.414 226 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.215 226 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.215 226 G C 1.384 176.289 174.900 0.007 0.000 1.188 226 G CA 0.695 45.806 45.100 0.018 0.000 0.783 226 G HN 0.354 nan 8.290 nan 0.000 0.537 227 I N 2.061 122.600 120.570 -0.050 0.000 2.179 227 I HA -0.134 4.035 4.170 -0.001 0.000 0.242 227 I C 3.288 179.352 176.117 -0.089 0.000 1.088 227 I CA 1.257 62.541 61.300 -0.025 0.000 1.357 227 I CB -1.379 36.596 38.000 -0.042 0.000 1.051 227 I HN 0.259 nan 8.210 nan 0.000 0.409 228 A N 0.292 122.934 122.820 -0.297 0.000 1.908 228 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 228 A C 2.608 180.193 177.584 0.002 0.000 1.181 228 A CA 2.162 54.044 52.037 -0.258 0.000 0.627 228 A CB -0.798 17.740 19.000 -0.770 0.000 0.818 228 A HN 0.419 nan 8.150 nan 0.000 0.445 229 S N -0.162 115.575 115.700 0.062 0.000 2.359 229 S HA -0.121 4.348 4.470 -0.001 0.000 0.224 229 S C 1.843 176.498 174.600 0.092 0.000 1.035 229 S CA 1.536 59.818 58.200 0.137 0.000 1.018 229 S CB -0.479 62.813 63.200 0.154 0.000 0.876 229 S HN 0.520 nan 8.310 nan 0.000 0.448 230 L N 0.615 121.868 121.223 0.051 0.000 2.046 230 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 230 L C 2.599 179.479 176.870 0.017 0.000 1.077 230 L CA 0.927 55.776 54.840 0.016 0.000 0.747 230 L CB -0.761 41.317 42.059 0.031 0.000 0.896 230 L HN 0.427 nan 8.230 nan 0.000 0.432 231 C N -0.565 118.758 119.300 0.038 0.000 2.429 231 C HA -0.143 4.317 4.460 -0.001 0.000 0.277 231 C C 2.657 177.692 174.990 0.075 0.000 1.262 231 C CA 0.157 59.204 59.018 0.050 0.000 1.733 231 C CB -0.738 27.031 27.740 0.048 0.000 2.010 231 C HN 0.395 nan 8.230 nan 0.000 0.483 232 L N 0.162 121.438 121.223 0.087 0.000 2.131 232 L HA -0.061 4.278 4.340 -0.001 0.000 0.210 232 L C 2.319 179.372 176.870 0.306 0.000 1.092 232 L CA 1.808 56.740 54.840 0.155 0.000 0.759 232 L CB -0.678 41.479 42.059 0.164 0.000 0.903 232 L HN 0.360 nan 8.230 nan 0.000 0.435 233 M N -1.538 118.068 119.600 0.010 0.000 2.558 233 M HA 0.185 4.664 4.480 -0.001 0.000 0.255 233 M C 1.154 177.325 176.300 -0.215 0.000 1.113 233 M CA 0.698 55.744 55.300 -0.423 0.000 1.097 233 M CB -0.136 32.167 32.600 -0.496 0.000 1.426 233 M HN 0.323 nan 8.290 nan 0.000 0.488 234 G N 2.006 110.782 108.800 -0.040 0.000 2.298 234 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.287 234 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.287 234 G C 0.249 175.119 174.900 -0.049 0.000 1.075 234 G CA 0.131 45.226 45.100 -0.008 0.000 0.960 234 G HN 0.483 nan 8.290 nan 0.000 0.502 235 K N -0.503 119.862 120.400 -0.059 0.000 2.589 235 K HA 0.288 4.607 4.320 -0.001 0.000 0.198 235 K C 1.879 178.451 176.600 -0.046 0.000 1.114 235 K CA -0.455 55.790 56.287 -0.071 0.000 1.070 235 K CB 0.273 32.702 32.500 -0.119 0.000 0.860 235 K HN 0.394 nan 8.250 nan 0.000 0.536 236 L N 1.659 122.884 121.223 0.002 0.000 1.971 236 L HA -0.231 4.108 4.340 -0.001 0.000 0.215 236 L C 1.889 178.800 176.870 0.068 0.000 1.072 236 L CA 1.907 56.782 54.840 0.059 0.000 0.758 236 L CB 0.022 42.132 42.059 0.085 0.000 0.889 236 L HN 0.250 nan 8.230 nan 0.000 0.433 237 E N -0.340 119.890 120.200 0.050 0.000 2.118 237 E HA -0.317 4.033 4.350 -0.001 0.000 0.195 237 E C 1.886 178.499 176.600 0.021 0.000 0.992 237 E CA 1.587 58.016 56.400 0.049 0.000 0.804 237 E CB -0.239 29.482 29.700 0.035 0.000 0.741 237 E HN 0.624 nan 8.360 nan 0.000 0.458 238 E N 0.747 120.938 120.200 -0.016 0.000 2.152 238 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 238 E C 2.009 178.557 176.600 -0.087 0.000 0.983 238 E CA 0.672 57.046 56.400 -0.044 0.000 0.818 238 E CB 0.350 30.016 29.700 -0.056 0.000 0.758 238 E HN 0.020 nan 8.360 nan 0.000 0.467 239 V N 0.240 120.063 119.914 -0.151 0.000 2.500 239 V HA 0.024 4.144 4.120 -0.001 0.000 0.243 239 V C 0.648 176.494 176.094 -0.412 0.000 1.039 239 V CA 0.921 63.019 62.300 -0.337 0.000 1.053 239 V CB -0.130 31.381 31.823 -0.520 0.000 0.695 239 V HN 0.104 nan 8.190 nan 0.000 0.463 240 F N 0.483 120.424 119.950 -0.015 0.000 2.469 240 F HA 0.487 5.013 4.527 -0.001 0.000 0.332 240 F C 0.871 176.668 175.800 -0.006 0.000 1.103 240 F CA -0.735 57.257 58.000 -0.013 0.000 0.979 240 F CB 1.585 40.576 39.000 -0.015 0.000 1.137 240 F HN -0.018 nan 8.300 nan 0.000 0.463 241 S N 1.069 116.893 115.700 0.207 0.000 2.608 241 S HA 0.057 4.527 4.470 -0.001 0.000 0.261 241 S C 1.129 175.789 174.600 0.100 0.000 1.314 241 S CA -0.392 57.876 58.200 0.112 0.000 0.992 241 S CB 1.161 64.410 63.200 0.082 0.000 0.935 241 S HN 0.878 nan 8.310 nan 0.000 0.564 242 E N 0.783 121.022 120.200 0.065 0.000 2.077 242 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 242 E C 1.958 178.582 176.600 0.039 0.000 0.989 242 E CA 1.220 57.651 56.400 0.051 0.000 0.800 242 E CB -0.205 29.519 29.700 0.039 0.000 0.746 242 E HN 0.744 nan 8.360 nan 0.000 0.452 243 K N 0.449 120.870 120.400 0.036 0.000 2.057 243 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 243 K C 1.971 178.579 176.600 0.013 0.000 1.049 243 K CA 1.721 58.023 56.287 0.024 0.000 0.931 243 K CB 0.000 32.515 32.500 0.025 0.000 0.714 243 K HN 0.188 nan 8.250 nan 0.000 0.440 244 E N 0.571 120.786 120.200 0.025 0.000 2.051 244 E HA -0.167 4.182 4.350 -0.001 0.000 0.192 244 E C 2.128 178.665 176.600 -0.105 0.000 0.991 244 E CA 1.142 57.529 56.400 -0.021 0.000 0.799 244 E CB -0.061 29.686 29.700 0.079 0.000 0.748 244 E HN 0.270 nan 8.360 nan 0.000 0.449 245 L N 0.968 122.165 121.223 -0.043 0.000 2.083 245 L HA -0.214 4.125 4.340 -0.001 0.000 0.209 245 L C 1.988 178.839 176.870 -0.032 0.000 1.083 245 L CA 1.151 55.957 54.840 -0.057 0.000 0.752 245 L CB -0.465 41.611 42.059 0.027 0.000 0.899 245 L HN 0.195 nan 8.230 nan 0.000 0.433 246 N N -0.336 118.361 118.700 -0.006 0.000 2.120 246 N HA -0.159 4.580 4.740 -0.001 0.000 0.188 246 N C 1.920 177.434 175.510 0.006 0.000 1.024 246 N CA 0.861 53.917 53.050 0.010 0.000 0.852 246 N CB -0.011 38.484 38.487 0.013 0.000 1.003 246 N HN 0.273 nan 8.380 nan 0.000 0.424 247 R N 0.648 121.140 120.500 -0.015 0.000 2.092 247 R HA -0.001 4.339 4.340 -0.001 0.000 0.231 247 R C 2.101 178.402 176.300 0.003 0.000 1.119 247 R CA 0.902 56.998 56.100 -0.007 0.000 0.970 247 R CB -0.240 30.041 30.300 -0.032 0.000 0.864 247 R HN 0.278 nan 8.270 nan 0.000 0.440 248 I N 0.962 121.490 120.570 -0.071 0.000 2.252 248 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 248 I C 2.067 178.227 176.117 0.073 0.000 1.102 248 I CA 1.386 62.643 61.300 -0.072 0.000 1.385 248 I CB -0.227 37.627 38.000 -0.244 0.000 1.064 248 I HN 0.115 nan 8.210 nan 0.000 0.414 249 K N 0.469 120.900 120.400 0.052 0.000 2.063 249 K HA -0.243 4.077 4.320 -0.001 0.000 0.208 249 K C 2.248 178.920 176.600 0.119 0.000 1.048 249 K CA 1.454 57.799 56.287 0.097 0.000 0.928 249 K CB -0.236 32.312 32.500 0.081 0.000 0.713 249 K HN 0.060 nan 8.250 nan 0.000 0.442 250 R N 0.635 121.192 120.500 0.096 0.000 2.083 250 R HA -0.197 4.143 4.340 -0.001 0.000 0.237 250 R C 1.864 178.228 176.300 0.107 0.000 1.137 250 R CA 1.813 57.961 56.100 0.081 0.000 0.951 250 R CB -0.887 29.450 30.300 0.062 0.000 0.851 250 R HN 0.404 nan 8.270 nan 0.000 0.434 251 W N -0.073 121.212 121.300 -0.026 0.000 2.335 251 W HA -0.245 4.415 4.660 -0.001 0.000 0.311 251 W C 2.087 178.611 176.519 0.008 0.000 1.213 251 W CA 1.846 59.173 57.345 -0.029 0.000 1.274 251 W CB -0.581 28.836 29.460 -0.071 0.000 1.148 251 W HN 0.178 nan 8.180 nan 0.000 0.498 252 C N -0.220 119.287 119.300 0.346 0.000 2.436 252 C HA -0.201 4.258 4.460 -0.001 0.000 0.277 252 C C 2.676 177.721 174.990 0.091 0.000 1.241 252 C CA 1.215 60.377 59.018 0.240 0.000 1.721 252 C CB -1.538 26.372 27.740 0.284 0.000 2.043 252 C HN 0.457 nan 8.230 nan 0.000 0.472 253 I N 0.465 121.097 120.570 0.103 0.000 2.756 253 I HA -0.153 4.017 4.170 -0.001 0.000 0.262 253 I C 2.044 178.150 176.117 -0.018 0.000 1.225 253 I CA 1.150 62.509 61.300 0.098 0.000 1.472 253 I CB -0.080 37.979 38.000 0.099 0.000 1.094 253 I HN 0.268 nan 8.210 nan 0.000 0.454 254 M N -0.239 119.297 119.600 -0.107 0.000 2.630 254 M HA -0.029 4.450 4.480 -0.001 0.000 0.254 254 M C 1.728 177.879 176.300 -0.247 0.000 1.092 254 M CA 0.876 56.066 55.300 -0.183 0.000 1.087 254 M CB -0.887 31.582 32.600 -0.218 0.000 1.453 254 M HN 0.161 nan 8.290 nan 0.000 0.509 255 R N 0.296 120.660 120.500 -0.226 0.000 2.235 255 R HA 0.033 4.372 4.340 -0.001 0.000 0.213 255 R C 0.895 176.936 176.300 -0.432 0.000 1.059 255 R CA 0.208 56.190 56.100 -0.197 0.000 0.997 255 R CB -0.584 29.723 30.300 0.011 0.000 0.884 255 R HN 0.540 nan 8.270 nan 0.000 0.462 256 Q N 1.139 120.658 119.800 -0.469 0.000 2.293 256 Q HA -0.006 4.333 4.340 -0.001 0.000 0.263 256 Q C 0.183 175.825 176.000 -0.596 0.000 1.002 256 Q CA 0.011 55.297 55.803 -0.862 0.000 0.910 256 Q CB 0.886 29.097 28.738 -0.879 0.000 1.185 256 Q HN -0.004 nan 8.270 nan 0.000 0.401 257 Q N 2.699 122.140 119.800 -0.599 0.000 2.462 257 Q HA 0.087 4.427 4.340 -0.001 0.000 0.224 257 Q C 0.263 176.076 176.000 -0.311 0.000 0.911 257 Q CA 1.480 57.030 55.803 -0.421 0.000 0.925 257 Q CB 0.550 29.032 28.738 -0.426 0.000 1.063 257 Q HN 0.858 nan 8.270 nan 0.000 0.572 258 N N -1.215 117.281 118.700 -0.339 0.000 2.539 258 N HA 0.070 4.809 4.740 -0.001 0.000 0.326 258 N C 0.775 176.151 175.510 -0.224 0.000 0.622 258 N CA 0.406 53.339 53.050 -0.196 0.000 1.237 258 N CB -0.236 38.196 38.487 -0.091 0.000 1.806 258 N HN 0.100 nan 8.380 nan 0.000 1.552 259 G N -0.968 107.632 108.800 -0.332 0.000 2.641 259 G HA2 0.566 4.525 3.960 -0.001 0.000 0.239 259 G HA3 0.566 4.525 3.960 -0.001 0.000 0.239 259 G C -1.430 173.251 174.900 -0.365 0.000 1.402 259 G CA -0.299 44.644 45.100 -0.262 0.000 1.046 259 G HN 0.126 nan 8.290 nan 0.000 0.565 260 Y N -0.700 119.522 120.300 -0.130 0.000 2.485 260 Y HA 0.454 5.004 4.550 -0.001 0.000 0.345 260 Y C 0.620 176.529 175.900 0.015 0.000 0.998 260 Y CA -0.831 57.229 58.100 -0.067 0.000 1.059 260 Y CB 1.795 40.300 38.460 0.075 0.000 1.234 260 Y HN 0.722 nan 8.280 nan 0.000 0.461 261 H N -1.537 117.511 119.070 -0.037 0.000 2.651 261 H HA 0.625 5.180 4.556 -0.001 0.000 0.353 261 H C 0.428 175.408 175.328 -0.580 0.000 1.178 261 H CA -0.938 54.977 56.048 -0.222 0.000 1.224 261 H CB 2.016 31.656 29.762 -0.203 0.000 1.702 261 H HN 0.817 nan 8.280 nan 0.000 0.550 262 G N 0.259 108.449 108.800 -1.017 0.000 2.777 262 G HA2 0.121 4.080 3.960 -0.001 0.000 0.211 262 G HA3 0.121 4.080 3.960 -0.001 0.000 0.211 262 G C 0.384 174.797 174.900 -0.812 0.000 1.149 262 G CA -0.212 44.054 45.100 -1.389 0.000 0.785 262 G HN 0.553 nan 8.290 nan 0.000 0.536 263 R N -0.780 119.251 120.500 -0.783 0.000 2.680 263 R HA 0.320 4.659 4.340 -0.001 0.000 0.269 263 R C -3.124 172.631 176.300 -0.908 0.000 1.026 263 R CA -1.831 53.931 56.100 -0.563 0.000 0.889 263 R CB 1.911 32.052 30.300 -0.264 0.000 1.241 263 R HN -0.149 nan 8.270 nan 0.000 0.463 264 P HA -0.052 nan 4.420 nan 0.000 0.265 264 P C -0.558 176.586 177.300 -0.261 0.000 1.187 264 P CA 0.408 63.285 63.100 -0.371 0.000 0.766 264 P CB 0.338 31.949 31.700 -0.148 0.000 0.820 265 N N -0.657 117.984 118.700 -0.098 0.000 2.741 265 N HA -0.171 4.568 4.740 -0.001 0.000 0.251 265 N C -0.355 175.126 175.510 -0.049 0.000 1.112 265 N CA 1.299 54.329 53.050 -0.034 0.000 0.750 265 N CB -0.784 37.686 38.487 -0.029 0.000 1.119 265 N HN 0.491 nan 8.380 nan 0.000 0.561 266 K N 0.513 120.850 120.400 -0.104 0.000 2.267 266 K HA 0.474 4.794 4.320 -0.001 0.000 0.246 266 K C -2.226 174.425 176.600 0.085 0.000 0.954 266 K CA -1.486 54.770 56.287 -0.053 0.000 0.824 266 K CB 1.924 34.326 32.500 -0.163 0.000 1.167 266 K HN -0.093 nan 8.250 nan 0.000 0.431 267 P HA -0.003 nan 4.420 nan 0.000 0.271 267 P C 0.192 177.607 177.300 0.192 0.000 1.218 267 P CA -0.408 62.743 63.100 0.085 0.000 0.780 267 P CB 0.467 32.163 31.700 -0.008 0.000 0.901 268 V N -0.857 119.105 119.914 0.080 0.000 3.096 268 V HA 0.346 4.466 4.120 -0.001 0.000 0.306 268 V C 0.090 176.391 176.094 0.344 0.000 1.088 268 V CA 0.044 62.373 62.300 0.048 0.000 1.129 268 V CB 0.440 32.024 31.823 -0.398 0.000 1.014 268 V HN 0.605 nan 8.190 nan 0.000 0.486 269 D N 1.577 122.224 120.400 0.411 0.000 2.936 269 D HA 0.310 4.949 4.640 -0.001 0.000 0.238 269 D C 0.817 177.425 176.300 0.512 0.000 1.248 269 D CA -0.053 54.268 54.000 0.536 0.000 0.903 269 D CB 2.279 43.447 40.800 0.614 0.000 1.544 269 D HN 0.657 nan 8.370 nan 0.000 0.543 270 T N 1.905 116.793 114.554 0.556 0.000 2.649 270 T HA -0.234 4.116 4.350 -0.001 0.000 0.268 270 T C 2.026 176.854 174.700 0.213 0.000 1.036 270 T CA 2.342 64.709 62.100 0.445 0.000 1.157 270 T CB -0.614 68.450 68.868 0.326 0.000 0.861 270 T HN 0.787 nan 8.240 nan 0.000 0.445 271 C N 0.307 119.696 119.300 0.149 0.000 2.409 271 C HA -0.060 4.399 4.460 -0.001 0.000 0.284 271 C C 2.193 176.905 174.990 -0.463 0.000 1.354 271 C CA -0.166 58.688 59.018 -0.275 0.000 1.787 271 C CB -2.125 25.333 27.740 -0.470 0.000 1.900 271 C HN 0.506 nan 8.230 nan 0.000 0.520 272 Y N 1.798 122.179 120.300 0.134 0.000 2.571 272 Y HA 0.025 4.575 4.550 -0.001 0.000 0.294 272 Y C 2.818 178.673 175.900 -0.076 0.000 1.141 272 Y CA 1.304 59.491 58.100 0.145 0.000 1.308 272 Y CB -0.566 38.031 38.460 0.227 0.000 1.002 272 Y HN 0.334 nan 8.280 nan 0.000 0.551 273 S N -0.425 115.281 115.700 0.010 0.000 2.442 273 S HA -0.157 4.312 4.470 -0.001 0.000 0.236 273 S C 1.654 176.049 174.600 -0.342 0.000 1.007 273 S CA 1.136 59.248 58.200 -0.147 0.000 0.965 273 S CB -0.353 62.863 63.200 0.026 0.000 0.773 273 S HN 0.550 nan 8.310 nan 0.000 0.504 274 F N 0.123 119.787 119.950 -0.478 0.000 2.315 274 F HA 0.199 4.725 4.527 -0.001 0.000 0.284 274 F C 1.603 177.059 175.800 -0.574 0.000 1.049 274 F CA 0.104 57.750 58.000 -0.590 0.000 1.323 274 F CB -0.697 37.902 39.000 -0.669 0.000 1.113 274 F HN 0.161 nan 8.300 nan 0.000 0.544 275 W N 0.496 121.389 121.300 -0.678 0.000 2.301 275 W HA -0.254 4.405 4.660 -0.001 0.000 0.325 275 W C 2.352 178.641 176.519 -0.382 0.000 1.250 275 W CA 1.643 58.585 57.345 -0.671 0.000 1.261 275 W CB -0.969 28.280 29.460 -0.351 0.000 1.157 275 W HN -0.156 nan 8.180 nan 0.000 0.473 276 V N 0.239 120.162 119.914 0.016 0.000 2.407 276 V HA -0.090 4.029 4.120 -0.001 0.000 0.245 276 V C 2.370 178.303 176.094 -0.269 0.000 1.041 276 V CA 1.912 64.199 62.300 -0.022 0.000 1.040 276 V CB -1.546 30.307 31.823 0.049 0.000 0.671 276 V HN 0.387 nan 8.190 nan 0.000 0.455 277 G N 0.089 108.538 108.800 -0.585 0.000 2.440 277 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.218 277 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.218 277 G C 1.757 176.225 174.900 -0.720 0.000 1.154 277 G CA 1.175 45.839 45.100 -0.727 0.000 0.767 277 G HN 0.594 nan 8.290 nan 0.000 0.552 278 A N 0.216 122.591 122.820 -0.741 0.000 1.933 278 A HA 0.008 4.327 4.320 -0.001 0.000 0.218 278 A C 2.545 180.013 177.584 -0.194 0.000 1.175 278 A CA 2.417 54.105 52.037 -0.583 0.000 0.628 278 A CB -0.852 17.522 19.000 -1.043 0.000 0.814 278 A HN 0.316 nan 8.150 nan 0.000 0.444 279 T N 0.590 115.105 114.554 -0.064 0.000 2.708 279 T HA -0.094 4.255 4.350 -0.001 0.000 0.266 279 T C 1.814 176.532 174.700 0.030 0.000 1.037 279 T CA 1.456 63.584 62.100 0.048 0.000 1.146 279 T CB -0.413 68.527 68.868 0.121 0.000 0.865 279 T HN 0.357 nan 8.240 nan 0.000 0.435 280 L N 0.578 121.819 121.223 0.031 0.000 2.079 280 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 280 L C 2.649 179.593 176.870 0.124 0.000 1.081 280 L CA 1.224 56.144 54.840 0.132 0.000 0.752 280 L CB -0.408 41.818 42.059 0.278 0.000 0.896 280 L HN 0.177 nan 8.230 nan 0.000 0.433 281 K N 0.715 121.116 120.400 0.002 0.000 2.057 281 K HA -0.137 4.183 4.320 -0.001 0.000 0.206 281 K C 1.963 178.572 176.600 0.014 0.000 1.050 281 K CA 1.424 57.713 56.287 0.003 0.000 0.935 281 K CB -0.283 32.117 32.500 -0.167 0.000 0.715 281 K HN 0.164 nan 8.250 nan 0.000 0.439 282 L N 0.328 121.551 121.223 -0.000 0.000 2.131 282 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 282 L C 1.753 178.646 176.870 0.039 0.000 1.092 282 L CA 0.855 55.704 54.840 0.015 0.000 0.759 282 L CB -0.250 41.816 42.059 0.013 0.000 0.903 282 L HN 0.186 nan 8.230 nan 0.000 0.435 283 L N -0.560 120.696 121.223 0.056 0.000 2.612 283 L HA 0.015 4.354 4.340 -0.001 0.000 0.230 283 L C 0.617 177.539 176.870 0.088 0.000 1.140 283 L CA 0.047 54.930 54.840 0.072 0.000 0.896 283 L CB -0.247 41.859 42.059 0.080 0.000 1.065 283 L HN 0.184 nan 8.230 nan 0.000 0.447 284 K N 0.486 120.933 120.400 0.079 0.000 3.069 284 K HA -0.204 4.116 4.320 -0.001 0.000 0.267 284 K C 0.653 177.301 176.600 0.079 0.000 1.082 284 K CA 1.025 57.355 56.287 0.071 0.000 0.782 284 K CB -1.346 31.192 32.500 0.062 0.000 1.230 284 K HN 0.629 nan 8.250 nan 0.000 0.488 285 I N -4.674 115.972 120.570 0.126 0.000 4.310 285 I HA 0.183 4.352 4.170 -0.001 0.000 0.328 285 I C 1.269 177.471 176.117 0.143 0.000 1.406 285 I CA -0.662 60.732 61.300 0.157 0.000 1.174 285 I CB 0.105 38.294 38.000 0.315 0.000 1.279 285 I HN -0.009 nan 8.210 nan 0.000 0.471 286 F N 3.519 123.481 119.950 0.020 0.000 2.216 286 F HA -0.200 4.326 4.527 -0.001 0.000 0.300 286 F C 2.561 178.444 175.800 0.138 0.000 1.085 286 F CA 2.410 60.458 58.000 0.081 0.000 1.326 286 F CB -0.136 38.886 39.000 0.036 0.000 1.027 286 F HN 0.380 nan 8.300 nan 0.000 0.497 287 Q N -1.249 118.484 119.800 -0.111 0.000 2.297 287 Q HA -0.264 4.076 4.340 -0.001 0.000 0.208 287 Q C 1.266 176.998 176.000 -0.447 0.000 0.981 287 Q CA 2.047 57.651 55.803 -0.331 0.000 0.876 287 Q CB -1.164 27.279 28.738 -0.493 0.000 0.921 287 Q HN 0.621 nan 8.270 nan 0.000 0.446 288 Y N 2.192 122.445 120.300 -0.077 0.000 2.466 288 Y HA 0.109 4.658 4.550 -0.001 0.000 0.272 288 Y C 1.171 177.016 175.900 -0.092 0.000 1.169 288 Y CA -0.049 57.999 58.100 -0.087 0.000 1.285 288 Y CB 0.432 38.872 38.460 -0.034 0.000 1.078 288 Y HN 0.183 nan 8.280 nan 0.000 0.523 289 T N -1.867 112.676 114.554 -0.018 0.000 2.824 289 T HA 0.074 4.424 4.350 -0.001 0.000 0.277 289 T C 0.059 174.768 174.700 0.015 0.000 0.975 289 T CA -0.985 61.116 62.100 0.002 0.000 0.966 289 T CB 1.204 70.061 68.868 -0.017 0.000 1.054 289 T HN 0.082 nan 8.240 nan 0.000 0.533 290 N N 0.659 119.385 118.700 0.043 0.000 2.437 290 N HA 0.149 4.888 4.740 -0.001 0.000 0.243 290 N C 0.384 176.021 175.510 0.212 0.000 1.041 290 N CA -0.486 52.600 53.050 0.060 0.000 0.940 290 N CB -0.150 38.338 38.487 0.001 0.000 1.133 290 N HN 0.714 nan 8.380 nan 0.000 0.506 291 F N 1.167 121.058 119.950 -0.098 0.000 2.113 291 F HA -0.133 4.393 4.527 -0.001 0.000 0.297 291 F C 2.361 178.165 175.800 0.006 0.000 1.103 291 F CA 0.411 58.381 58.000 -0.051 0.000 1.248 291 F CB 0.179 39.144 39.000 -0.059 0.000 0.999 291 F HN 0.512 nan 8.300 nan 0.000 0.475 292 E N 1.580 121.903 120.200 0.205 0.000 2.070 292 E HA -0.240 4.110 4.350 -0.001 0.000 0.197 292 E C 1.918 178.578 176.600 0.100 0.000 1.004 292 E CA 1.577 58.051 56.400 0.123 0.000 0.805 292 E CB -0.173 29.574 29.700 0.079 0.000 0.744 292 E HN 0.391 nan 8.360 nan 0.000 0.451 293 K N 0.323 120.771 120.400 0.080 0.000 2.097 293 K HA -0.157 4.162 4.320 -0.001 0.000 0.206 293 K C 2.121 178.785 176.600 0.106 0.000 1.049 293 K CA 1.328 57.654 56.287 0.066 0.000 0.933 293 K CB -0.204 32.302 32.500 0.011 0.000 0.717 293 K HN 0.048 nan 8.250 nan 0.000 0.442 294 N N 1.613 120.383 118.700 0.117 0.000 2.080 294 N HA -0.184 4.556 4.740 -0.001 0.000 0.189 294 N C 1.757 177.378 175.510 0.184 0.000 1.036 294 N CA 1.430 54.590 53.050 0.184 0.000 0.846 294 N CB -0.071 38.568 38.487 0.252 0.000 1.015 294 N HN 0.070 nan 8.380 nan 0.000 0.423 295 R N 0.219 120.789 120.500 0.117 0.000 2.091 295 R HA -0.150 4.189 4.340 -0.001 0.000 0.238 295 R C 2.025 178.385 176.300 0.101 0.000 1.136 295 R CA 1.961 58.107 56.100 0.077 0.000 0.959 295 R CB -0.566 29.768 30.300 0.058 0.000 0.856 295 R HN 0.355 nan 8.270 nan 0.000 0.437 296 N N -0.725 118.042 118.700 0.113 0.000 2.069 296 N HA -0.263 4.476 4.740 -0.001 0.000 0.191 296 N C 1.699 177.274 175.510 0.109 0.000 1.031 296 N CA 1.682 54.794 53.050 0.103 0.000 0.852 296 N CB -0.332 38.213 38.487 0.097 0.000 1.018 296 N HN 0.381 nan 8.380 nan 0.000 0.423 297 Y N 0.919 121.265 120.300 0.077 0.000 2.114 297 Y HA -0.075 4.474 4.550 -0.001 0.000 0.284 297 Y C 1.950 177.928 175.900 0.129 0.000 1.143 297 Y CA 1.630 59.787 58.100 0.095 0.000 1.135 297 Y CB -0.395 38.118 38.460 0.088 0.000 0.980 297 Y HN 0.130 nan 8.280 nan 0.000 0.499 298 I N -0.058 120.553 120.570 0.069 0.000 2.151 298 I HA -0.379 3.790 4.170 -0.001 0.000 0.243 298 I C 2.350 178.522 176.117 0.092 0.000 1.080 298 I CA 1.697 63.003 61.300 0.011 0.000 1.339 298 I CB -0.621 37.363 38.000 -0.027 0.000 1.039 298 I HN 0.272 nan 8.210 nan 0.000 0.409 299 L N 0.563 121.868 121.223 0.137 0.000 2.191 299 L HA -0.169 4.171 4.340 -0.001 0.000 0.212 299 L C 2.707 179.630 176.870 0.088 0.000 1.103 299 L CA 1.470 56.447 54.840 0.228 0.000 0.769 299 L CB -0.658 41.509 42.059 0.179 0.000 0.908 299 L HN 0.399 nan 8.230 nan 0.000 0.438 300 S N -1.395 114.282 115.700 -0.038 0.000 2.507 300 S HA -0.122 4.347 4.470 -0.001 0.000 0.235 300 S C 1.671 176.211 174.600 -0.100 0.000 0.988 300 S CA 1.153 59.302 58.200 -0.085 0.000 0.944 300 S CB -0.618 62.502 63.200 -0.134 0.000 0.762 300 S HN 0.566 nan 8.310 nan 0.000 0.526 301 T N -1.809 112.695 114.554 -0.084 0.000 3.092 301 T HA 0.254 4.603 4.350 -0.001 0.000 0.258 301 T C 0.306 175.016 174.700 0.017 0.000 1.031 301 T CA -0.530 61.561 62.100 -0.014 0.000 0.925 301 T CB -0.208 68.660 68.868 0.000 0.000 1.036 301 T HN 0.493 nan 8.240 nan 0.000 0.544 302 Q N 1.778 121.539 119.800 -0.064 0.000 2.304 302 Q HA 0.103 4.443 4.340 -0.001 0.000 0.260 302 Q C -0.867 174.954 176.000 -0.299 0.000 0.965 302 Q CA -0.377 55.148 55.803 -0.463 0.000 0.898 302 Q CB 0.581 29.089 28.738 -0.384 0.000 1.196 302 Q HN 0.253 nan 8.270 nan 0.000 0.402 303 D N 4.106 124.299 120.400 -0.345 0.000 2.411 303 D HA 0.078 4.717 4.640 -0.001 0.000 0.225 303 D C 0.379 176.539 176.300 -0.233 0.000 1.156 303 D CA -0.010 53.867 54.000 -0.205 0.000 0.874 303 D CB 0.586 41.294 40.800 -0.155 0.000 1.034 303 D HN 0.618 nan 8.370 nan 0.000 0.502 304 R N 2.598 122.990 120.500 -0.181 0.000 2.237 304 R HA -0.057 4.282 4.340 -0.001 0.000 0.219 304 R C 1.617 177.819 176.300 -0.163 0.000 1.080 304 R CA 0.224 56.212 56.100 -0.186 0.000 0.995 304 R CB 0.366 30.589 30.300 -0.128 0.000 0.875 304 R HN 0.453 nan 8.270 nan 0.000 0.462 305 L N 0.502 121.651 121.223 -0.124 0.000 2.116 305 L HA -0.020 4.320 4.340 -0.001 0.000 0.200 305 L C 2.105 178.919 176.870 -0.093 0.000 1.084 305 L CA 1.546 56.329 54.840 -0.095 0.000 0.766 305 L CB -0.496 41.526 42.059 -0.062 0.000 0.930 305 L HN 0.093 nan 8.230 nan 0.000 0.453 306 V N -1.813 118.060 119.914 -0.069 0.000 3.354 306 V HA 0.463 4.582 4.120 -0.001 0.000 0.258 306 V C 0.926 177.035 176.094 0.025 0.000 1.159 306 V CA 0.547 62.842 62.300 -0.008 0.000 1.125 306 V CB -0.425 31.430 31.823 0.054 0.000 0.774 306 V HN 0.640 nan 8.190 nan 0.000 0.464 307 G N -0.892 107.823 108.800 -0.141 0.000 2.710 307 G HA2 0.410 4.370 3.960 -0.001 0.000 0.668 307 G HA3 0.410 4.370 3.960 -0.001 0.000 0.668 307 G C 0.459 175.063 174.900 -0.494 0.000 1.320 307 G CA -0.320 44.604 45.100 -0.294 0.000 0.860 307 G HN 2.436 nan 8.290 nan 0.000 0.538 308 G N -2.001 106.442 108.800 -0.595 0.000 2.828 308 G HA2 0.370 4.330 3.960 -0.001 0.000 0.463 308 G HA3 0.370 4.330 3.960 -0.001 0.000 0.463 308 G C -0.416 174.015 174.900 -0.782 0.000 1.394 308 G CA 0.331 44.734 45.100 -1.161 0.000 0.862 308 G HN 1.831 nan 8.290 nan 0.000 0.540 309 F N -0.101 119.610 119.950 -0.398 0.000 2.593 309 F HA 0.841 5.368 4.527 -0.001 0.000 0.320 309 F C 0.816 176.566 175.800 -0.084 0.000 1.060 309 F CA 0.030 57.928 58.000 -0.171 0.000 0.940 309 F CB 2.068 40.990 39.000 -0.129 0.000 1.268 309 F HN 1.022 nan 8.300 nan 0.000 0.475 310 A N 0.978 123.866 122.820 0.113 0.000 2.344 310 A HA 0.551 4.871 4.320 -0.001 0.000 0.307 310 A C 0.769 178.240 177.584 -0.189 0.000 1.151 310 A CA -0.571 51.437 52.037 -0.048 0.000 0.842 310 A CB 1.352 20.338 19.000 -0.022 0.000 1.350 310 A HN 0.888 nan 8.150 nan 0.000 0.459 311 K N -0.984 119.038 120.400 -0.631 0.000 2.103 311 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 311 K C -0.421 176.108 176.600 -0.118 0.000 1.052 311 K CA 0.673 56.581 56.287 -0.631 0.000 0.945 311 K CB 0.022 31.861 32.500 -1.101 0.000 0.722 311 K HN 0.573 nan 8.250 nan 0.000 0.443 312 W N 1.629 122.952 121.300 0.038 0.000 2.902 312 W HA 0.411 5.070 4.660 -0.001 0.000 0.346 312 W C -2.615 173.911 176.519 0.013 0.000 1.139 312 W CA -3.115 54.295 57.345 0.108 0.000 1.139 312 W CB 0.273 29.794 29.460 0.102 0.000 1.439 312 W HN -0.191 nan 8.180 nan 0.000 0.558 313 P HA 0.015 nan 4.420 nan 0.000 0.271 313 P C -0.033 177.332 177.300 0.108 0.000 1.218 313 P CA 0.486 63.638 63.100 0.087 0.000 0.780 313 P CB 0.632 32.353 31.700 0.035 0.000 0.901 314 D N -2.252 118.188 120.400 0.065 0.000 2.723 314 D HA -0.130 4.509 4.640 -0.001 0.000 0.236 314 D C 0.243 176.589 176.300 0.077 0.000 1.138 314 D CA 1.470 55.508 54.000 0.063 0.000 0.676 314 D CB -1.851 38.978 40.800 0.048 0.000 1.069 314 D HN 0.677 nan 8.370 nan 0.000 0.430 315 S N -1.974 113.781 115.700 0.091 0.000 2.599 315 S HA 0.525 4.994 4.470 -0.001 0.000 0.287 315 S C -0.608 174.058 174.600 0.111 0.000 1.105 315 S CA -0.738 57.498 58.200 0.060 0.000 0.899 315 S CB 1.449 64.720 63.200 0.119 0.000 1.100 315 S HN 0.464 nan 8.310 nan 0.000 0.482 316 H N 2.660 121.756 119.070 0.042 0.000 2.764 316 H HA 0.286 4.842 4.556 -0.001 0.000 0.341 316 H C -1.878 173.476 175.328 0.043 0.000 1.072 316 H CA -1.479 54.599 56.048 0.050 0.000 1.444 316 H CB 0.618 30.424 29.762 0.072 0.000 1.458 316 H HN 0.464 nan 8.280 nan 0.000 0.572 317 P HA 0.079 nan 4.420 nan 0.000 0.276 317 P C -1.010 176.463 177.300 0.288 0.000 1.252 317 P CA -0.385 62.793 63.100 0.130 0.000 0.802 317 P CB 1.455 33.135 31.700 -0.034 0.000 1.035 318 D N -2.046 118.549 120.400 0.326 0.000 2.615 318 D HA 0.449 5.089 4.640 -0.001 0.000 0.267 318 D C 0.817 177.431 176.300 0.523 0.000 1.236 318 D CA -0.935 53.361 54.000 0.493 0.000 0.839 318 D CB 0.315 41.333 40.800 0.364 0.000 1.380 318 D HN 0.174 nan 8.370 nan 0.000 0.433 319 A N 0.300 123.482 122.820 0.602 0.000 1.883 319 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 319 A C 2.026 179.717 177.584 0.178 0.000 1.186 319 A CA 1.765 54.158 52.037 0.593 0.000 0.624 319 A CB -1.054 18.303 19.000 0.596 0.000 0.822 319 A HN 0.646 nan 8.150 nan 0.000 0.444 320 L N -1.408 119.779 121.223 -0.061 0.000 1.989 320 L HA -0.239 4.101 4.340 -0.001 0.000 0.211 320 L C 2.511 179.130 176.870 -0.418 0.000 1.071 320 L CA 2.402 56.820 54.840 -0.704 0.000 0.749 320 L CB -0.413 41.464 42.059 -0.302 0.000 0.890 320 L HN 0.567 nan 8.230 nan 0.000 0.431 321 H N -0.689 118.367 119.070 -0.023 0.000 2.462 321 H HA 0.009 4.564 4.556 -0.001 0.000 0.292 321 H C 2.159 177.478 175.328 -0.015 0.000 1.049 321 H CA 1.062 57.115 56.048 0.008 0.000 1.334 321 H CB -0.159 29.628 29.762 0.042 0.000 1.404 321 H HN 0.528 nan 8.280 nan 0.000 0.544 322 A N 0.387 123.275 122.820 0.112 0.000 1.877 322 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 322 A C 2.094 179.741 177.584 0.105 0.000 1.186 322 A CA 1.624 53.717 52.037 0.095 0.000 0.620 322 A CB -0.947 17.955 19.000 -0.164 0.000 0.822 322 A HN 0.531 nan 8.150 nan 0.000 0.443 323 Y N -0.632 119.622 120.300 -0.078 0.000 2.133 323 Y HA -0.167 4.382 4.550 -0.001 0.000 0.287 323 Y C 1.968 177.517 175.900 -0.584 0.000 1.134 323 Y CA 1.761 59.653 58.100 -0.346 0.000 1.133 323 Y CB -0.580 37.438 38.460 -0.735 0.000 0.987 323 Y HN 0.280 nan 8.280 nan 0.000 0.502 324 F N -0.234 119.358 119.950 -0.598 0.000 2.293 324 F HA -0.043 4.483 4.527 -0.001 0.000 0.300 324 F C 2.545 177.977 175.800 -0.612 0.000 1.086 324 F CA 0.828 58.367 58.000 -0.769 0.000 1.375 324 F CB -0.658 37.904 39.000 -0.730 0.000 1.045 324 F HN 0.165 nan 8.300 nan 0.000 0.516 325 G N 0.355 108.914 108.800 -0.402 0.000 2.402 325 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.216 325 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.216 325 G C 1.686 176.128 174.900 -0.763 0.000 1.162 325 G CA 0.697 45.409 45.100 -0.646 0.000 0.777 325 G HN 0.323 nan 8.290 nan 0.000 0.539 326 I N 0.320 120.481 120.570 -0.683 0.000 2.252 326 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 326 I C 2.699 178.524 176.117 -0.487 0.000 1.102 326 I CA 0.601 61.596 61.300 -0.508 0.000 1.385 326 I CB -0.184 37.682 38.000 -0.224 0.000 1.064 326 I HN 0.184 nan 8.210 nan 0.000 0.414 327 C N 0.775 119.709 119.300 -0.611 0.000 2.422 327 C HA -0.073 4.387 4.460 -0.001 0.000 0.279 327 C C 2.912 177.733 174.990 -0.281 0.000 1.305 327 C CA 0.902 59.610 59.018 -0.516 0.000 1.757 327 C CB -1.713 25.512 27.740 -0.858 0.000 1.962 327 C HN 0.669 nan 8.230 nan 0.000 0.499 328 G N 0.400 109.025 108.800 -0.291 0.000 2.421 328 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.216 328 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.216 328 G C 1.396 176.140 174.900 -0.261 0.000 1.171 328 G CA 0.603 45.560 45.100 -0.238 0.000 0.775 328 G HN 0.340 nan 8.290 nan 0.000 0.543 329 L N 1.258 122.288 121.223 -0.322 0.000 2.083 329 L HA -0.020 4.320 4.340 -0.001 0.000 0.209 329 L C 3.075 179.782 176.870 -0.271 0.000 1.083 329 L CA 1.880 56.529 54.840 -0.317 0.000 0.752 329 L CB -1.061 40.720 42.059 -0.463 0.000 0.899 329 L HN 0.339 nan 8.230 nan 0.000 0.433 330 S N -0.859 114.680 115.700 -0.268 0.000 2.383 330 S HA -0.169 4.300 4.470 -0.001 0.000 0.229 330 S C 2.022 176.529 174.600 -0.155 0.000 1.030 330 S CA 0.857 58.941 58.200 -0.193 0.000 1.002 330 S CB -0.155 62.936 63.200 -0.182 0.000 0.829 330 S HN 0.249 nan 8.310 nan 0.000 0.467 331 L N 1.082 122.179 121.223 -0.210 0.000 2.127 331 L HA 0.089 4.428 4.340 -0.001 0.000 0.211 331 L C 2.246 179.063 176.870 -0.088 0.000 1.089 331 L CA 1.774 56.453 54.840 -0.268 0.000 0.757 331 L CB -0.958 40.708 42.059 -0.655 0.000 0.899 331 L HN 0.492 nan 8.230 nan 0.000 0.434 332 M N -1.544 117.966 119.600 -0.151 0.000 2.441 332 M HA 0.094 4.574 4.480 -0.001 0.000 0.244 332 M C -0.510 175.781 176.300 -0.015 0.000 1.122 332 M CA 0.041 55.172 55.300 -0.281 0.000 1.041 332 M CB 0.328 32.540 32.600 -0.647 0.000 1.438 332 M HN 0.095 nan 8.290 nan 0.000 0.484 333 E N 1.411 121.586 120.200 -0.042 0.000 7.524 333 E HA -0.146 4.203 4.350 -0.001 0.000 0.404 333 E C -0.534 176.041 176.600 -0.042 0.000 0.526 333 E CA 0.212 56.602 56.400 -0.017 0.000 0.977 333 E CB -0.402 29.329 29.700 0.052 0.000 0.947 333 E HN 0.227 nan 8.360 nan 0.000 0.263 334 E N 1.763 121.910 120.200 -0.089 0.000 2.275 334 E HA 0.370 4.720 4.350 -0.001 0.000 0.270 334 E C -1.010 175.553 176.600 -0.062 0.000 0.882 334 E CA -0.365 55.965 56.400 -0.117 0.000 0.758 334 E CB 1.525 31.043 29.700 -0.303 0.000 1.195 334 E HN 0.400 nan 8.360 nan 0.000 0.419 335 S N 2.669 118.370 115.700 0.001 0.000 2.549 335 S HA 0.499 4.968 4.470 -0.001 0.000 0.283 335 S C 1.114 175.768 174.600 0.090 0.000 1.320 335 S CA 0.365 58.591 58.200 0.044 0.000 1.058 335 S CB 0.911 64.147 63.200 0.060 0.000 0.882 335 S HN 1.321 nan 8.310 nan 0.000 0.498 336 G N 2.307 111.166 108.800 0.099 0.000 2.195 336 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.224 336 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.224 336 G C -0.090 174.908 174.900 0.163 0.000 0.990 336 G CA -0.031 45.170 45.100 0.167 0.000 0.639 336 G HN 0.820 nan 8.290 nan 0.000 0.514 337 I N 0.990 121.596 120.570 0.061 0.000 2.509 337 I HA 0.430 4.600 4.170 -0.001 0.000 0.293 337 I C 0.710 176.822 176.117 -0.008 0.000 1.020 337 I CA -1.134 60.173 61.300 0.011 0.000 1.088 337 I CB 1.900 39.823 38.000 -0.128 0.000 1.267 337 I HN 0.104 nan 8.210 nan 0.000 0.430 338 C N 3.512 122.811 119.300 -0.002 0.000 2.500 338 C HA 0.198 4.658 4.460 -0.001 0.000 0.367 338 C C 0.749 175.727 174.990 -0.020 0.000 1.283 338 C CA -0.631 58.386 59.018 -0.001 0.000 2.456 338 C CB 0.630 28.376 27.740 0.010 0.000 2.457 338 C HN 0.700 nan 8.230 nan 0.000 0.632 339 K N 1.211 121.609 120.400 -0.002 0.000 2.383 339 K HA 0.344 4.664 4.320 -0.001 0.000 0.286 339 K C -0.529 176.080 176.600 0.016 0.000 1.051 339 K CA -0.098 56.189 56.287 -0.001 0.000 0.974 339 K CB 0.480 32.988 32.500 0.013 0.000 0.968 339 K HN 0.569 nan 8.250 nan 0.000 0.475 340 V N 5.675 125.593 119.914 0.007 0.000 2.509 340 V HA 0.080 4.199 4.120 -0.001 0.000 0.284 340 V C -0.334 175.842 176.094 0.137 0.000 1.047 340 V CA -0.619 61.715 62.300 0.058 0.000 0.952 340 V CB 1.076 32.901 31.823 0.003 0.000 0.988 340 V HN 0.850 nan 8.190 nan 0.000 0.469 341 H N 9.391 128.522 119.070 0.102 0.000 2.944 341 H HA 0.284 4.839 4.556 -0.001 0.000 0.278 341 H C -1.752 173.699 175.328 0.205 0.000 1.083 341 H CA -1.666 54.458 56.048 0.125 0.000 1.479 341 H CB 1.698 31.534 29.762 0.124 0.000 1.486 341 H HN 0.547 nan 8.280 nan 0.000 0.493 342 P HA -0.168 nan 4.420 nan 0.000 0.215 342 P C 1.031 178.646 177.300 0.525 0.000 1.153 342 P CA 1.784 65.070 63.100 0.309 0.000 0.853 342 P CB 0.249 31.983 31.700 0.057 0.000 0.788 343 A N -0.739 122.387 122.820 0.510 0.000 1.935 343 A HA -0.018 4.301 4.320 -0.001 0.000 0.214 343 A C 2.145 180.020 177.584 0.484 0.000 1.178 343 A CA 0.849 53.148 52.037 0.436 0.000 0.640 343 A CB -1.318 17.838 19.000 0.259 0.000 0.825 343 A HN 0.163 nan 8.150 nan 0.000 0.447 344 L N -0.659 120.755 121.223 0.319 0.000 2.446 344 L HA 0.157 4.496 4.340 -0.001 0.000 0.219 344 L C 0.575 177.670 176.870 0.375 0.000 1.116 344 L CA 1.135 56.018 54.840 0.071 0.000 0.844 344 L CB -0.798 40.979 42.059 -0.469 0.000 0.970 344 L HN 0.569 nan 8.230 nan 0.000 0.457 345 N N -0.285 118.735 118.700 0.534 0.000 2.756 345 N HA -0.172 4.568 4.740 -0.001 0.000 0.248 345 N C -0.856 174.922 175.510 0.446 0.000 1.062 345 N CA 0.954 54.331 53.050 0.546 0.000 0.696 345 N CB -1.272 37.649 38.487 0.724 0.000 0.946 345 N HN 0.298 nan 8.380 nan 0.000 0.548 346 V N -2.966 117.129 119.914 0.302 0.000 3.188 346 V HA 0.822 4.941 4.120 -0.001 0.000 0.305 346 V C 0.571 176.758 176.094 0.155 0.000 1.232 346 V CA -0.452 61.973 62.300 0.208 0.000 1.043 346 V CB 1.418 33.338 31.823 0.163 0.000 1.068 346 V HN 0.531 nan 8.190 nan 0.000 0.439 347 S N 0.541 116.294 115.700 0.087 0.000 2.573 347 S HA 0.134 4.603 4.470 -0.001 0.000 0.277 347 S C 1.403 176.064 174.600 0.103 0.000 1.346 347 S CA 0.491 58.733 58.200 0.071 0.000 1.034 347 S CB 0.838 64.055 63.200 0.029 0.000 0.879 347 S HN 1.924 nan 8.310 nan 0.000 0.528 348 T N -0.220 114.398 114.554 0.105 0.000 2.833 348 T HA -0.173 4.176 4.350 -0.001 0.000 0.269 348 T C 1.788 176.535 174.700 0.078 0.000 1.054 348 T CA 1.059 63.232 62.100 0.121 0.000 1.135 348 T CB -0.470 68.452 68.868 0.089 0.000 0.869 348 T HN 0.707 nan 8.240 nan 0.000 0.466 349 R N 1.031 121.561 120.500 0.050 0.000 2.103 349 R HA -0.142 4.198 4.340 -0.001 0.000 0.242 349 R C 2.317 178.629 176.300 0.020 0.000 1.142 349 R CA 2.070 58.188 56.100 0.029 0.000 0.960 349 R CB -0.893 29.419 30.300 0.020 0.000 0.858 349 R HN 0.440 nan 8.270 nan 0.000 0.439 350 T N 0.165 114.734 114.554 0.024 0.000 2.812 350 T HA -0.104 4.246 4.350 -0.001 0.000 0.264 350 T C 1.819 176.520 174.700 0.001 0.000 1.042 350 T CA 1.528 63.633 62.100 0.008 0.000 1.140 350 T CB -0.172 68.705 68.868 0.015 0.000 0.870 350 T HN 0.524 nan 8.240 nan 0.000 0.445 351 S N 1.574 117.296 115.700 0.037 0.000 2.419 351 S HA -0.083 4.386 4.470 -0.001 0.000 0.233 351 S C 1.790 176.401 174.600 0.017 0.000 1.016 351 S CA 0.961 59.184 58.200 0.038 0.000 0.974 351 S CB -0.338 62.947 63.200 0.142 0.000 0.786 351 S HN 0.565 nan 8.310 nan 0.000 0.492 352 E N 0.584 120.795 120.200 0.018 0.000 2.122 352 E HA 0.064 4.413 4.350 -0.001 0.000 0.190 352 E C 2.338 178.900 176.600 -0.064 0.000 0.977 352 E CA 0.124 56.519 56.400 -0.009 0.000 0.820 352 E CB -0.088 29.619 29.700 0.013 0.000 0.770 352 E HN 0.222 nan 8.360 nan 0.000 0.462 353 R N 1.236 121.699 120.500 -0.062 0.000 2.091 353 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 353 R C 2.268 178.466 176.300 -0.171 0.000 1.136 353 R CA 0.995 57.043 56.100 -0.087 0.000 0.959 353 R CB -0.626 29.640 30.300 -0.057 0.000 0.856 353 R HN 0.223 nan 8.270 nan 0.000 0.437 354 L N 0.874 121.973 121.223 -0.207 0.000 2.093 354 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 354 L C 2.704 179.186 176.870 -0.648 0.000 1.085 354 L CA 1.930 56.528 54.840 -0.403 0.000 0.755 354 L CB -0.622 41.246 42.059 -0.319 0.000 0.904 354 L HN -0.045 nan 8.230 nan 0.000 0.435 355 R N -0.333 119.935 120.500 -0.387 0.000 2.091 355 R HA -0.158 4.182 4.340 -0.001 0.000 0.238 355 R C 1.980 178.125 176.300 -0.259 0.000 1.136 355 R CA 1.883 57.802 56.100 -0.302 0.000 0.959 355 R CB -1.288 28.950 30.300 -0.104 0.000 0.856 355 R HN 0.659 nan 8.270 nan 0.000 0.437 356 D N 0.367 120.638 120.400 -0.216 0.000 2.097 356 D HA -0.086 4.553 4.640 -0.001 0.000 0.195 356 D C 2.103 178.251 176.300 -0.253 0.000 0.989 356 D CA 1.598 55.497 54.000 -0.169 0.000 0.827 356 D CB -0.500 40.228 40.800 -0.120 0.000 0.966 356 D HN 0.304 nan 8.370 nan 0.000 0.456 357 L N 0.354 121.348 121.223 -0.383 0.000 2.043 357 L HA -0.252 4.087 4.340 -0.001 0.000 0.212 357 L C 2.394 178.718 176.870 -0.911 0.000 1.075 357 L CA 1.539 56.009 54.840 -0.616 0.000 0.752 357 L CB -0.295 41.360 42.059 -0.674 0.000 0.891 357 L HN 0.260 nan 8.230 nan 0.000 0.432 358 H N -1.820 116.782 119.070 -0.781 0.000 2.387 358 H HA -0.195 4.361 4.556 -0.001 0.000 0.299 358 H C 2.468 177.660 175.328 -0.227 0.000 1.090 358 H CA 0.982 56.697 56.048 -0.554 0.000 1.332 358 H CB 0.066 29.638 29.762 -0.317 0.000 1.386 358 H HN 0.510 nan 8.280 nan 0.000 0.516 359 Q N 1.117 120.884 119.800 -0.055 0.000 2.084 359 Q HA -0.160 4.180 4.340 -0.001 0.000 0.202 359 Q C 2.436 178.447 176.000 0.019 0.000 0.978 359 Q CA 1.752 57.554 55.803 -0.002 0.000 0.844 359 Q CB -0.968 27.760 28.738 -0.017 0.000 0.898 359 Q HN 0.623 nan 8.270 nan 0.000 0.426 360 S N -1.532 114.150 115.700 -0.029 0.000 2.474 360 S HA -0.098 4.372 4.470 -0.001 0.000 0.235 360 S C 1.639 176.368 174.600 0.215 0.000 0.997 360 S CA 0.949 59.180 58.200 0.052 0.000 0.949 360 S CB -0.404 62.809 63.200 0.023 0.000 0.766 360 S HN 0.747 nan 8.310 nan 0.000 0.517 361 W N 1.996 123.320 121.300 0.041 0.000 2.539 361 W HA 0.329 4.989 4.660 -0.001 0.000 0.281 361 W C 2.912 179.436 176.519 0.010 0.000 1.220 361 W CA 0.277 57.635 57.345 0.022 0.000 1.332 361 W CB -1.011 28.457 29.460 0.014 0.000 1.095 361 W HN 0.511 nan 8.180 nan 0.000 0.571 362 K N 0.740 121.285 120.400 0.242 0.000 2.442 362 K HA -0.032 4.288 4.320 -0.001 0.000 0.198 362 K C 1.019 177.680 176.600 0.102 0.000 1.044 362 K CA 1.698 58.068 56.287 0.138 0.000 0.948 362 K CB -1.301 31.258 32.500 0.098 0.000 0.762 362 K HN 0.329 nan 8.250 nan 0.000 0.472 363 T N 0.000 114.621 114.554 0.112 0.000 3.816 363 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 363 T CA 0.000 62.148 62.100 0.080 0.000 1.349 363 T CB 0.000 68.907 68.868 0.065 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658