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 1kyo_1_N DATA FIRST_RESID 1 DATA SEQUENCE MAFRKSNVYL SLVNSYIIDS PQPSSINYWW NMGSLLGLCL VIQIVTGIFM DATA SEQUENCE AMHYSSNIEL AFSSVEHIMR DVHNGYILRY LHANGASFFF MVMFMHMAKG DATA SEQUENCE LYYGSYRSPR VTLWNVGVII FTLTIATAFL GYCCVYGQMS HWGATVITNL DATA SEQUENCE FSAIPFVGND IVSWLWGGFS VSNPTIQRFF ALHYLVPFII AAMVIMHLMA DATA SEQUENCE LHIHGSSNPL GITGNLDRIP MHSYFIFKDL VTVFLFMLIL ALFVFYSPNT DATA SEQUENCE LGHPDNYIPG NPLVTPASIV PEWYLLPFYA ILRSIPDKLL GVITMFAAIL DATA SEQUENCE VLLVLPFTDR SVVRGNTFKV LSKFFFFIFV FNFVLLGQIG ACHVEVPYVL DATA SEQUENCE MGQIATFIYF AYFLIIVPVI STIENVLFYI GRVNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.066 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 A N 2.888 125.749 122.820 0.068 0.000 2.448 2 A HA 0.286 4.614 4.320 0.013 0.000 0.239 2 A C 0.224 177.899 177.584 0.152 0.000 1.080 2 A CA -0.052 52.045 52.037 0.100 0.000 0.779 2 A CB 0.047 19.094 19.000 0.079 0.000 1.026 2 A HN 0.983 nan 8.150 nan 0.000 0.499 3 F N 1.343 121.297 119.950 0.007 0.000 2.113 3 F HA -0.166 4.369 4.527 0.013 0.000 0.297 3 F C 2.591 178.396 175.800 0.008 0.000 1.103 3 F CA 1.847 59.851 58.000 0.006 0.000 1.248 3 F CB 0.011 39.015 39.000 0.007 0.000 0.999 3 F HN 0.793 nan 8.300 nan 0.000 0.475 4 R N 0.361 120.847 120.500 -0.024 0.000 2.200 4 R HA -0.194 4.153 4.340 0.013 0.000 0.234 4 R C 1.622 177.846 176.300 -0.128 0.000 1.127 4 R CA 1.791 57.811 56.100 -0.134 0.000 0.989 4 R CB -0.416 29.867 30.300 -0.027 0.000 0.869 4 R HN 0.243 nan 8.270 nan 0.000 0.459 5 K N 0.572 120.932 120.400 -0.068 0.000 2.214 5 K HA 0.039 4.366 4.320 0.013 0.000 0.201 5 K C 2.257 178.819 176.600 -0.063 0.000 1.049 5 K CA 1.111 57.372 56.287 -0.043 0.000 0.978 5 K CB 0.352 32.853 32.500 0.002 0.000 0.842 5 K HN 0.282 nan 8.250 nan 0.000 0.474 6 S N 0.371 116.041 115.700 -0.049 0.000 2.406 6 S HA -0.076 4.401 4.470 0.013 0.000 0.228 6 S C 0.837 175.374 174.600 -0.104 0.000 1.020 6 S CA 0.247 58.430 58.200 -0.027 0.000 0.965 6 S CB -0.516 62.731 63.200 0.079 0.000 0.798 6 S HN 0.248 nan 8.310 nan 0.000 0.488 7 N N 0.697 119.222 118.700 -0.293 0.000 2.492 7 N HA 0.100 4.848 4.740 0.013 0.000 0.262 7 N C 0.951 176.293 175.510 -0.280 0.000 1.202 7 N CA 0.394 53.230 53.050 -0.356 0.000 0.926 7 N CB 1.336 39.373 38.487 -0.749 0.000 1.078 7 N HN 0.040 nan 8.380 nan 0.000 0.454 8 V N 4.392 124.111 119.914 -0.324 0.000 2.392 8 V HA -0.243 3.885 4.120 0.013 0.000 0.249 8 V C 0.841 176.709 176.094 -0.376 0.000 1.059 8 V CA 1.812 63.875 62.300 -0.394 0.000 1.051 8 V CB -0.822 30.665 31.823 -0.559 0.000 0.658 8 V HN 0.823 nan 8.190 nan 0.000 0.455 9 Y N -0.994 119.252 120.300 -0.091 0.000 2.389 9 Y HA 0.182 4.740 4.550 0.013 0.000 0.292 9 Y C 2.216 178.053 175.900 -0.105 0.000 1.117 9 Y CA 0.691 58.741 58.100 -0.084 0.000 1.195 9 Y CB 0.050 38.469 38.460 -0.068 0.000 1.076 9 Y HN 0.146 nan 8.280 nan 0.000 0.548 10 L N -0.077 121.117 121.223 -0.047 0.000 2.313 10 L HA -0.130 4.218 4.340 0.013 0.000 0.214 10 L C 2.451 179.270 176.870 -0.084 0.000 1.119 10 L CA 1.138 55.917 54.840 -0.102 0.000 0.809 10 L CB -0.451 41.456 42.059 -0.253 0.000 0.933 10 L HN 0.271 nan 8.230 nan 0.000 0.449 11 S N -0.408 115.237 115.700 -0.092 0.000 2.423 11 S HA -0.114 4.364 4.470 0.013 0.000 0.231 11 S C 1.897 176.507 174.600 0.017 0.000 1.014 11 S CA 0.583 58.754 58.200 -0.048 0.000 0.965 11 S CB -0.307 62.858 63.200 -0.059 0.000 0.785 11 S HN 0.360 nan 8.310 nan 0.000 0.495 12 L N 0.810 122.054 121.223 0.036 0.000 2.044 12 L HA 0.012 4.360 4.340 0.013 0.000 0.205 12 L C 2.671 179.625 176.870 0.141 0.000 1.075 12 L CA 1.071 55.972 54.840 0.102 0.000 0.747 12 L CB -0.539 41.548 42.059 0.048 0.000 0.903 12 L HN 0.268 nan 8.230 nan 0.000 0.435 13 V N 0.486 120.434 119.914 0.057 0.000 2.332 13 V HA -0.334 3.794 4.120 0.013 0.000 0.248 13 V C 2.354 178.496 176.094 0.080 0.000 1.055 13 V CA 2.139 64.467 62.300 0.048 0.000 1.038 13 V CB -0.791 31.036 31.823 0.007 0.000 0.651 13 V HN 0.591 nan 8.190 nan 0.000 0.450 14 N N 0.728 119.458 118.700 0.050 0.000 2.084 14 N HA -0.173 4.575 4.740 0.013 0.000 0.190 14 N C 1.923 177.479 175.510 0.076 0.000 1.030 14 N CA 2.033 55.111 53.050 0.046 0.000 0.849 14 N CB -0.056 38.437 38.487 0.010 0.000 1.012 14 N HN 0.588 nan 8.380 nan 0.000 0.423 15 S N -1.430 114.316 115.700 0.076 0.000 2.555 15 S HA -0.018 4.460 4.470 0.013 0.000 0.230 15 S C 1.360 175.951 174.600 -0.014 0.000 0.978 15 S CA 0.238 58.465 58.200 0.044 0.000 0.934 15 S CB -0.344 62.865 63.200 0.016 0.000 0.766 15 S HN 0.417 nan 8.310 nan 0.000 0.533 16 Y N 0.656 120.957 120.300 0.001 0.000 2.559 16 Y HA 0.480 5.037 4.550 0.013 0.000 0.279 16 Y C 1.637 177.569 175.900 0.054 0.000 1.117 16 Y CA 0.054 58.154 58.100 0.000 0.000 1.263 16 Y CB 0.393 38.798 38.460 -0.091 0.000 1.230 16 Y HN 0.234 nan 8.280 nan 0.000 0.528 17 I N -1.539 119.153 120.570 0.203 0.000 4.240 17 I HA 0.171 4.349 4.170 0.013 0.000 0.331 17 I C 0.715 176.926 176.117 0.156 0.000 1.381 17 I CA 0.356 61.750 61.300 0.157 0.000 1.136 17 I CB 0.528 38.594 38.000 0.109 0.000 1.137 17 I HN 0.077 nan 8.210 nan 0.000 0.411 18 I N -0.019 120.637 120.570 0.142 0.000 3.746 18 I HA 0.135 4.313 4.170 0.013 0.000 0.262 18 I C 1.003 177.223 176.117 0.171 0.000 1.153 18 I CA 0.392 61.786 61.300 0.157 0.000 1.395 18 I CB 0.430 38.467 38.000 0.061 0.000 1.589 18 I HN -0.079 nan 8.210 nan 0.000 0.441 19 D N 0.865 121.337 120.400 0.121 0.000 2.360 19 D HA 0.054 4.702 4.640 0.013 0.000 0.210 19 D C 0.864 177.220 176.300 0.093 0.000 1.047 19 D CA 0.372 54.435 54.000 0.106 0.000 0.854 19 D CB 0.280 41.123 40.800 0.072 0.000 0.936 19 D HN -0.058 nan 8.370 nan 0.000 0.514 20 S N 1.817 117.574 115.700 0.095 0.000 2.737 20 S HA 0.014 4.492 4.470 0.013 0.000 0.315 20 S C -2.516 172.109 174.600 0.041 0.000 1.236 20 S CA -0.949 57.285 58.200 0.057 0.000 1.093 20 S CB 0.417 63.659 63.200 0.070 0.000 0.832 20 S HN -0.132 nan 8.310 nan 0.000 0.507 21 P HA 0.220 nan 4.420 nan 0.000 0.276 21 P C -0.723 176.542 177.300 -0.059 0.000 1.264 21 P CA -0.191 62.903 63.100 -0.011 0.000 0.769 21 P CB 0.622 32.300 31.700 -0.036 0.000 0.840 22 Q N 4.427 124.196 119.800 -0.052 0.000 2.301 22 Q HA 0.477 4.825 4.340 0.013 0.000 0.267 22 Q C -2.517 173.400 176.000 -0.138 0.000 1.035 22 Q CA -2.641 53.044 55.803 -0.196 0.000 0.856 22 Q CB 0.761 29.190 28.738 -0.515 0.000 1.337 22 Q HN 0.226 nan 8.270 nan 0.000 0.450 23 P HA 0.032 nan 4.420 nan 0.000 0.282 23 P C 0.546 177.770 177.300 -0.126 0.000 1.262 23 P CA 0.149 63.142 63.100 -0.179 0.000 0.773 23 P CB 0.769 32.311 31.700 -0.264 0.000 0.879 24 S N 1.967 117.630 115.700 -0.062 0.000 2.402 24 S HA -0.206 4.272 4.470 0.013 0.000 0.233 24 S C 1.645 176.210 174.600 -0.060 0.000 1.030 24 S CA 1.806 59.986 58.200 -0.033 0.000 1.003 24 S CB -1.268 61.878 63.200 -0.091 0.000 0.813 24 S HN 0.493 nan 8.310 nan 0.000 0.477 25 S N 2.120 117.743 115.700 -0.129 0.000 2.603 25 S HA 0.217 4.694 4.470 0.013 0.000 0.220 25 S C 0.871 175.306 174.600 -0.275 0.000 0.967 25 S CA -0.273 57.830 58.200 -0.161 0.000 0.920 25 S CB -1.153 61.961 63.200 -0.144 0.000 0.773 25 S HN 0.781 nan 8.310 nan 0.000 0.529 26 I N 2.211 122.528 120.570 -0.422 0.000 2.741 26 I HA 0.191 4.368 4.170 0.013 0.000 0.288 26 I C 0.332 176.245 176.117 -0.339 0.000 1.192 26 I CA -0.615 60.207 61.300 -0.797 0.000 1.426 26 I CB -0.031 37.257 38.000 -1.187 0.000 1.367 26 I HN 0.196 nan 8.210 nan 0.000 0.563 27 N N 4.912 123.508 118.700 -0.173 0.000 2.381 27 N HA 0.077 4.824 4.740 0.013 0.000 0.289 27 N C 0.292 175.952 175.510 0.250 0.000 1.288 27 N CA -0.004 53.126 53.050 0.133 0.000 0.960 27 N CB -0.118 38.562 38.487 0.322 0.000 1.116 27 N HN 0.620 nan 8.380 nan 0.000 0.557 28 Y N -2.143 118.272 120.300 0.192 0.000 2.583 28 Y HA 0.096 4.653 4.550 0.012 0.000 0.293 28 Y C 1.054 176.996 175.900 0.069 0.000 1.157 28 Y CA 0.283 58.433 58.100 0.083 0.000 1.315 28 Y CB -0.331 38.075 38.460 -0.091 0.000 1.021 28 Y HN 0.500 nan 8.280 nan 0.000 0.536 29 W N -1.987 119.602 121.300 0.483 0.000 2.595 29 W HA -0.126 4.540 4.660 0.010 0.000 0.257 29 W C 1.590 178.207 176.519 0.164 0.000 1.267 29 W CA 0.229 57.742 57.345 0.280 0.000 1.300 29 W CB -0.346 29.222 29.460 0.180 0.000 1.120 29 W HN 0.131 nan 8.180 nan 0.000 0.618 30 W N 0.197 121.680 121.300 0.306 0.000 3.180 30 W HA -0.031 4.635 4.660 0.011 0.000 0.254 30 W C 0.801 177.434 176.519 0.190 0.000 1.318 30 W CA 0.396 57.864 57.345 0.205 0.000 1.608 30 W CB -0.464 29.037 29.460 0.069 0.000 1.124 30 W HN -0.047 nan 8.180 nan 0.000 0.694 31 N N -0.270 118.652 118.700 0.370 0.000 2.422 31 N HA -0.075 4.673 4.740 0.013 0.000 0.181 31 N C 1.824 177.444 175.510 0.183 0.000 1.080 31 N CA 0.723 53.936 53.050 0.272 0.000 0.893 31 N CB -0.250 38.430 38.487 0.320 0.000 0.973 31 N HN -0.120 nan 8.380 nan 0.000 0.456 32 M N -0.500 119.232 119.600 0.220 0.000 2.279 32 M HA 0.066 4.554 4.480 0.013 0.000 0.264 32 M C 2.082 178.359 176.300 -0.039 0.000 1.062 32 M CA 0.864 56.256 55.300 0.154 0.000 1.099 32 M CB -1.468 31.328 32.600 0.327 0.000 1.394 32 M HN 0.146 nan 8.290 nan 0.000 0.426 33 G N 0.942 109.745 108.800 0.005 0.000 2.480 33 G HA2 -0.224 3.743 3.960 0.013 0.000 0.216 33 G HA3 -0.224 3.743 3.960 0.013 0.000 0.216 33 G C 1.661 176.498 174.900 -0.105 0.000 1.200 33 G CA 1.625 46.655 45.100 -0.116 0.000 0.782 33 G HN 0.572 nan 8.290 nan 0.000 0.554 34 S N 0.699 116.379 115.700 -0.033 0.000 2.382 34 S HA -0.058 4.420 4.470 0.013 0.000 0.228 34 S C 2.220 176.715 174.600 -0.174 0.000 1.027 34 S CA 1.001 59.159 58.200 -0.071 0.000 0.991 34 S CB -0.335 62.851 63.200 -0.024 0.000 0.823 34 S HN 0.081 nan 8.310 nan 0.000 0.469 35 L N 1.662 122.766 121.223 -0.198 0.000 2.042 35 L HA 0.032 4.379 4.340 0.013 0.000 0.210 35 L C 2.395 178.996 176.870 -0.447 0.000 1.076 35 L CA 1.341 55.956 54.840 -0.375 0.000 0.749 35 L CB -1.484 40.389 42.059 -0.310 0.000 0.893 35 L HN 0.359 nan 8.230 nan 0.000 0.432 36 L N -1.250 119.775 121.223 -0.329 0.000 2.083 36 L HA -0.146 4.202 4.340 0.013 0.000 0.209 36 L C 2.520 179.171 176.870 -0.364 0.000 1.083 36 L CA 1.244 55.878 54.840 -0.343 0.000 0.752 36 L CB -1.143 40.789 42.059 -0.212 0.000 0.899 36 L HN 0.379 nan 8.230 nan 0.000 0.433 37 G N 0.003 108.650 108.800 -0.254 0.000 2.440 37 G HA2 -0.258 3.709 3.960 0.013 0.000 0.218 37 G HA3 -0.258 3.709 3.960 0.013 0.000 0.218 37 G C 1.653 176.398 174.900 -0.259 0.000 1.154 37 G CA 0.570 45.548 45.100 -0.203 0.000 0.767 37 G HN 0.231 nan 8.290 nan 0.000 0.552 38 L N 0.048 121.087 121.223 -0.307 0.000 2.017 38 L HA -0.145 4.203 4.340 0.013 0.000 0.208 38 L C 3.038 179.691 176.870 -0.361 0.000 1.073 38 L CA 1.354 56.009 54.840 -0.309 0.000 0.745 38 L CB -0.370 41.463 42.059 -0.376 0.000 0.894 38 L HN 0.302 nan 8.230 nan 0.000 0.432 39 C N -0.606 118.364 119.300 -0.551 0.000 2.398 39 C HA -0.229 4.239 4.460 0.013 0.000 0.276 39 C C 2.643 177.231 174.990 -0.670 0.000 1.222 39 C CA 0.767 59.364 59.018 -0.702 0.000 1.746 39 C CB -0.961 26.032 27.740 -1.245 0.000 2.039 39 C HN 0.535 nan 8.230 nan 0.000 0.470 40 L N 0.659 121.504 121.223 -0.630 0.000 2.042 40 L HA -0.129 4.218 4.340 0.013 0.000 0.210 40 L C 2.466 179.220 176.870 -0.193 0.000 1.076 40 L CA 1.828 56.488 54.840 -0.300 0.000 0.749 40 L CB -0.550 41.412 42.059 -0.161 0.000 0.893 40 L HN 0.219 nan 8.230 nan 0.000 0.432 41 V N -0.529 119.275 119.914 -0.183 0.000 2.270 41 V HA -0.299 3.829 4.120 0.013 0.000 0.245 41 V C 2.416 178.467 176.094 -0.073 0.000 1.043 41 V CA 2.066 64.301 62.300 -0.109 0.000 1.014 41 V CB -0.440 31.328 31.823 -0.092 0.000 0.645 41 V HN 0.377 nan 8.190 nan 0.000 0.447 42 I N -0.196 120.321 120.570 -0.088 0.000 2.151 42 I HA -0.302 3.875 4.170 0.013 0.000 0.243 42 I C 2.793 178.929 176.117 0.033 0.000 1.080 42 I CA 1.430 62.716 61.300 -0.022 0.000 1.339 42 I CB -0.442 37.550 38.000 -0.013 0.000 1.039 42 I HN 0.352 nan 8.210 nan 0.000 0.409 43 Q N 0.477 120.275 119.800 -0.003 0.000 2.020 43 Q HA -0.156 4.192 4.340 0.013 0.000 0.202 43 Q C 2.336 178.407 176.000 0.117 0.000 0.982 43 Q CA 1.769 57.634 55.803 0.103 0.000 0.838 43 Q CB -0.477 28.274 28.738 0.022 0.000 0.899 43 Q HN 0.557 nan 8.270 nan 0.000 0.423 44 I N 0.001 120.554 120.570 -0.028 0.000 2.179 44 I HA -0.256 3.921 4.170 0.013 0.000 0.242 44 I C 2.348 178.447 176.117 -0.030 0.000 1.088 44 I CA 0.838 62.075 61.300 -0.106 0.000 1.357 44 I CB -0.337 37.551 38.000 -0.186 0.000 1.051 44 I HN -0.022 nan 8.210 nan 0.000 0.409 45 V N 0.874 120.809 119.914 0.035 0.000 2.237 45 V HA -0.314 3.813 4.120 0.013 0.000 0.245 45 V C 2.751 178.958 176.094 0.189 0.000 1.046 45 V CA 2.618 64.997 62.300 0.132 0.000 1.007 45 V CB -1.316 30.589 31.823 0.137 0.000 0.638 45 V HN 0.658 nan 8.190 nan 0.000 0.445 46 T N -1.016 113.611 114.554 0.121 0.000 2.699 46 T HA -0.160 4.197 4.350 0.013 0.000 0.268 46 T C 1.948 176.615 174.700 -0.055 0.000 1.036 46 T CA 1.815 63.962 62.100 0.079 0.000 1.147 46 T CB -1.033 67.896 68.868 0.102 0.000 0.862 46 T HN 0.498 nan 8.240 nan 0.000 0.446 47 G N 1.698 110.396 108.800 -0.170 0.000 2.433 47 G HA2 -0.076 3.892 3.960 0.013 0.000 0.216 47 G HA3 -0.076 3.892 3.960 0.013 0.000 0.216 47 G C 1.590 176.363 174.900 -0.212 0.000 1.186 47 G CA 0.883 45.769 45.100 -0.356 0.000 0.779 47 G HN 0.579 nan 8.290 nan 0.000 0.543 48 I N -0.363 120.102 120.570 -0.175 0.000 2.208 48 I HA -0.167 4.010 4.170 0.013 0.000 0.245 48 I C 2.521 178.568 176.117 -0.116 0.000 1.097 48 I CA 0.983 62.177 61.300 -0.176 0.000 1.363 48 I CB -0.272 37.643 38.000 -0.141 0.000 1.051 48 I HN 0.090 nan 8.210 nan 0.000 0.413 49 F N 0.175 120.104 119.950 -0.036 0.000 2.146 49 F HA -0.196 4.338 4.527 0.013 0.000 0.298 49 F C 2.601 178.433 175.800 0.053 0.000 1.096 49 F CA 1.427 59.434 58.000 0.011 0.000 1.275 49 F CB -0.263 38.741 39.000 0.007 0.000 1.008 49 F HN -0.058 nan 8.300 nan 0.000 0.480 50 M N -0.735 118.963 119.600 0.163 0.000 2.175 50 M HA -0.157 4.330 4.480 0.013 0.000 0.264 50 M C 2.472 178.865 176.300 0.154 0.000 1.063 50 M CA 1.383 56.760 55.300 0.129 0.000 1.119 50 M CB -0.592 31.983 32.600 -0.043 0.000 1.377 50 M HN 0.185 nan 8.290 nan 0.000 0.415 51 A N 0.367 123.246 122.820 0.097 0.000 2.032 51 A HA -0.186 4.142 4.320 0.013 0.000 0.221 51 A C 1.998 179.675 177.584 0.155 0.000 1.165 51 A CA 1.530 53.686 52.037 0.198 0.000 0.645 51 A CB -0.719 18.418 19.000 0.229 0.000 0.807 51 A HN 0.519 nan 8.150 nan 0.000 0.453 52 M N -1.232 118.385 119.600 0.029 0.000 2.549 52 M HA -0.075 4.413 4.480 0.013 0.000 0.260 52 M C 1.225 177.325 176.300 -0.334 0.000 1.076 52 M CA 0.954 56.156 55.300 -0.163 0.000 1.090 52 M CB -0.210 32.222 32.600 -0.279 0.000 1.418 52 M HN 0.478 nan 8.290 nan 0.000 0.486 53 H N -2.810 116.330 119.070 0.116 0.000 3.046 53 H HA 0.163 4.727 4.556 0.013 0.000 0.262 53 H C -0.262 175.137 175.328 0.120 0.000 1.044 53 H CA -0.181 55.950 56.048 0.139 0.000 1.209 53 H CB 0.346 30.208 29.762 0.167 0.000 1.507 53 H HN 0.223 nan 8.280 nan 0.000 0.507 54 Y N 2.399 122.718 120.300 0.032 0.000 2.336 54 Y HA 0.248 4.805 4.550 0.013 0.000 0.331 54 Y C -0.167 175.621 175.900 -0.186 0.000 1.211 54 Y CA -0.390 57.641 58.100 -0.115 0.000 1.346 54 Y CB 0.929 39.226 38.460 -0.272 0.000 1.271 54 Y HN -0.211 nan 8.280 nan 0.000 0.538 55 S N 3.118 118.144 115.700 -1.122 0.000 2.707 55 S HA 0.133 4.611 4.470 0.013 0.000 0.312 55 S C 0.468 174.324 174.600 -1.240 0.000 1.116 55 S CA -0.341 57.349 58.200 -0.850 0.000 1.078 55 S CB 1.194 64.119 63.200 -0.458 0.000 0.997 55 S HN 0.774 nan 8.310 nan 0.000 0.477 56 S N 2.223 117.422 115.700 -0.835 0.000 2.515 56 S HA -0.043 4.435 4.470 0.013 0.000 0.231 56 S C 0.485 174.942 174.600 -0.238 0.000 0.987 56 S CA 0.146 58.109 58.200 -0.394 0.000 0.936 56 S CB -0.517 62.696 63.200 0.021 0.000 0.766 56 S HN 0.706 nan 8.310 nan 0.000 0.528 57 N N 1.203 119.746 118.700 -0.261 0.000 2.411 57 N HA 0.122 4.870 4.740 0.013 0.000 0.261 57 N C 0.920 176.299 175.510 -0.218 0.000 1.248 57 N CA 0.024 52.955 53.050 -0.198 0.000 0.885 57 N CB 0.218 38.599 38.487 -0.176 0.000 1.062 57 N HN 0.293 nan 8.380 nan 0.000 0.471 58 I N 2.888 123.314 120.570 -0.240 0.000 2.315 58 I HA -0.302 3.876 4.170 0.013 0.000 0.251 58 I C 1.292 177.249 176.117 -0.267 0.000 1.125 58 I CA 1.674 62.762 61.300 -0.353 0.000 1.392 58 I CB 0.095 37.827 38.000 -0.447 0.000 1.065 58 I HN 0.714 nan 8.210 nan 0.000 0.424 59 E N -0.140 119.952 120.200 -0.179 0.000 2.299 59 E HA -0.047 4.311 4.350 0.013 0.000 0.193 59 E C 1.862 178.414 176.600 -0.079 0.000 0.998 59 E CA 0.765 57.097 56.400 -0.114 0.000 0.851 59 E CB 0.154 29.794 29.700 -0.099 0.000 0.795 59 E HN 0.515 nan 8.360 nan 0.000 0.492 60 L N -0.470 120.686 121.223 -0.111 0.000 2.515 60 L HA 0.277 4.625 4.340 0.013 0.000 0.223 60 L C 2.257 179.061 176.870 -0.109 0.000 1.079 60 L CA 0.200 54.975 54.840 -0.108 0.000 0.857 60 L CB -0.095 41.867 42.059 -0.161 0.000 1.050 60 L HN 0.068 nan 8.230 nan 0.000 0.476 61 A N 1.131 123.873 122.820 -0.131 0.000 1.870 61 A HA -0.330 3.998 4.320 0.013 0.000 0.219 61 A C 2.171 179.835 177.584 0.133 0.000 1.224 61 A CA 2.241 54.225 52.037 -0.088 0.000 0.650 61 A CB -1.099 17.907 19.000 0.010 0.000 0.836 61 A HN 0.399 nan 8.150 nan 0.000 0.454 62 F N 1.036 121.032 119.950 0.077 0.000 2.126 62 F HA -0.179 4.355 4.527 0.013 0.000 0.299 62 F C 2.648 178.493 175.800 0.076 0.000 1.096 62 F CA 2.042 60.103 58.000 0.103 0.000 1.255 62 F CB -0.100 38.969 39.000 0.117 0.000 0.997 62 F HN 0.218 nan 8.300 nan 0.000 0.479 63 S N -0.323 115.580 115.700 0.337 0.000 2.402 63 S HA -0.189 4.289 4.470 0.013 0.000 0.229 63 S C 2.186 176.855 174.600 0.115 0.000 1.021 63 S CA 1.207 59.539 58.200 0.220 0.000 0.974 63 S CB -0.613 62.673 63.200 0.144 0.000 0.800 63 S HN 0.612 nan 8.310 nan 0.000 0.484 64 S N 1.562 117.290 115.700 0.048 0.000 2.399 64 S HA -0.055 4.422 4.470 0.013 0.000 0.231 64 S C 1.845 176.529 174.600 0.139 0.000 1.022 64 S CA 1.037 59.266 58.200 0.048 0.000 0.983 64 S CB -0.725 62.401 63.200 -0.124 0.000 0.803 64 S HN 0.295 nan 8.310 nan 0.000 0.480 65 V N 2.195 122.164 119.914 0.092 0.000 2.358 65 V HA -0.094 4.034 4.120 0.013 0.000 0.246 65 V C 2.967 179.042 176.094 -0.031 0.000 1.047 65 V CA 1.873 64.187 62.300 0.022 0.000 1.035 65 V CB -0.699 31.066 31.823 -0.097 0.000 0.658 65 V HN 0.454 nan 8.190 nan 0.000 0.452 66 E N -0.184 120.002 120.200 -0.023 0.000 2.106 66 E HA -0.227 4.130 4.350 0.013 0.000 0.192 66 E C 2.133 178.762 176.600 0.049 0.000 0.984 66 E CA 1.473 57.884 56.400 0.018 0.000 0.806 66 E CB -0.360 29.396 29.700 0.094 0.000 0.750 66 E HN 0.833 nan 8.360 nan 0.000 0.458 67 H N 0.888 119.953 119.070 -0.008 0.000 2.387 67 H HA -0.039 4.525 4.556 0.013 0.000 0.299 67 H C 1.997 177.287 175.328 -0.063 0.000 1.099 67 H CA 1.584 57.620 56.048 -0.021 0.000 1.315 67 H CB -0.207 29.550 29.762 -0.007 0.000 1.380 67 H HN 0.076 nan 8.280 nan 0.000 0.513 68 I N -0.343 120.140 120.570 -0.146 0.000 2.202 68 I HA -0.242 3.935 4.170 0.013 0.000 0.242 68 I C 2.106 178.098 176.117 -0.209 0.000 1.091 68 I CA 0.950 62.103 61.300 -0.244 0.000 1.368 68 I CB -0.270 37.673 38.000 -0.096 0.000 1.058 68 I HN 0.322 nan 8.210 nan 0.000 0.410 69 M N 0.408 119.932 119.600 -0.126 0.000 2.099 69 M HA -0.151 4.337 4.480 0.013 0.000 0.262 69 M C 2.395 178.667 176.300 -0.047 0.000 1.067 69 M CA 1.888 57.136 55.300 -0.086 0.000 1.124 69 M CB -1.076 31.482 32.600 -0.070 0.000 1.353 69 M HN 0.215 nan 8.290 nan 0.000 0.410 70 R N -0.349 120.113 120.500 -0.063 0.000 2.140 70 R HA -0.017 4.331 4.340 0.013 0.000 0.213 70 R C 1.439 177.694 176.300 -0.076 0.000 1.059 70 R CA 0.913 56.988 56.100 -0.042 0.000 1.000 70 R CB 0.133 30.430 30.300 -0.004 0.000 0.910 70 R HN 0.429 nan 8.270 nan 0.000 0.455 71 D N -0.015 120.263 120.400 -0.204 0.000 2.463 71 D HA 0.039 4.687 4.640 0.013 0.000 0.237 71 D C 0.363 176.427 176.300 -0.393 0.000 1.013 71 D CA 0.265 54.110 54.000 -0.259 0.000 0.910 71 D CB 0.298 40.953 40.800 -0.243 0.000 1.080 71 D HN -0.125 nan 8.370 nan 0.000 0.498 72 V N 2.718 122.309 119.914 -0.539 0.000 2.529 72 V HA -0.034 4.093 4.120 0.013 0.000 0.292 72 V C 0.245 176.156 176.094 -0.304 0.000 1.028 72 V CA 0.058 62.022 62.300 -0.560 0.000 1.074 72 V CB -0.204 31.190 31.823 -0.716 0.000 0.958 72 V HN 0.154 nan 8.190 nan 0.000 0.481 73 H N 5.240 124.223 119.070 -0.145 0.000 3.091 73 H HA 0.081 4.645 4.556 0.013 0.000 0.289 73 H C 1.006 176.253 175.328 -0.135 0.000 0.995 73 H CA 0.655 56.652 56.048 -0.084 0.000 1.461 73 H CB -0.275 29.460 29.762 -0.044 0.000 1.510 73 H HN 0.885 nan 8.280 nan 0.000 0.546 74 N N 1.196 119.874 118.700 -0.037 0.000 2.828 74 N HA -0.232 4.515 4.740 0.013 0.000 0.248 74 N C 1.644 176.925 175.510 -0.383 0.000 1.044 74 N CA 0.357 53.221 53.050 -0.310 0.000 0.851 74 N CB -0.997 37.361 38.487 -0.214 0.000 1.136 74 N HN 0.818 nan 8.380 nan 0.000 0.572 75 G N 0.652 109.307 108.800 -0.242 0.000 2.469 75 G HA2 -0.335 3.633 3.960 0.013 0.000 0.219 75 G HA3 -0.335 3.633 3.960 0.013 0.000 0.219 75 G C 1.096 175.845 174.900 -0.250 0.000 1.150 75 G CA 1.528 46.486 45.100 -0.237 0.000 0.763 75 G HN 0.718 nan 8.290 nan 0.000 0.561 76 Y N 0.144 120.319 120.300 -0.209 0.000 2.224 76 Y HA 0.091 4.649 4.550 0.013 0.000 0.289 76 Y C 2.433 178.169 175.900 -0.274 0.000 1.146 76 Y CA 0.809 58.705 58.100 -0.340 0.000 1.182 76 Y CB -0.556 37.739 38.460 -0.275 0.000 0.983 76 Y HN 0.179 nan 8.280 nan 0.000 0.524 77 I N 0.524 120.554 120.570 -0.899 0.000 2.286 77 I HA -0.269 3.909 4.170 0.013 0.000 0.248 77 I C 2.403 178.353 176.117 -0.278 0.000 1.115 77 I CA 1.233 62.198 61.300 -0.559 0.000 1.392 77 I CB -0.337 37.318 38.000 -0.574 0.000 1.065 77 I HN 0.320 nan 8.210 nan 0.000 0.418 78 L N -0.110 120.957 121.223 -0.260 0.000 2.027 78 L HA -0.193 4.155 4.340 0.013 0.000 0.206 78 L C 2.811 179.637 176.870 -0.073 0.000 1.074 78 L CA 1.179 55.934 54.840 -0.140 0.000 0.745 78 L CB -0.693 41.291 42.059 -0.124 0.000 0.898 78 L HN 0.239 nan 8.230 nan 0.000 0.433 79 R N -0.240 120.186 120.500 -0.124 0.000 2.066 79 R HA -0.183 4.165 4.340 0.013 0.000 0.232 79 R C 2.385 178.723 176.300 0.063 0.000 1.131 79 R CA 1.690 57.748 56.100 -0.071 0.000 0.955 79 R CB -0.451 29.736 30.300 -0.189 0.000 0.851 79 R HN 0.245 nan 8.270 nan 0.000 0.432 80 Y N 0.872 121.185 120.300 0.022 0.000 2.274 80 Y HA -0.143 4.415 4.550 0.013 0.000 0.290 80 Y C 2.323 178.217 175.900 -0.009 0.000 1.145 80 Y CA 0.583 58.694 58.100 0.018 0.000 1.203 80 Y CB -0.643 37.803 38.460 -0.023 0.000 0.984 80 Y HN 0.048 nan 8.280 nan 0.000 0.533 81 L N -1.334 119.954 121.223 0.109 0.000 2.027 81 L HA -0.252 4.095 4.340 0.013 0.000 0.206 81 L C 2.485 179.422 176.870 0.112 0.000 1.074 81 L CA 1.590 56.456 54.840 0.044 0.000 0.745 81 L CB -0.374 41.685 42.059 -0.000 0.000 0.898 81 L HN 0.221 nan 8.230 nan 0.000 0.433 82 H N -0.446 118.650 119.070 0.043 0.000 2.321 82 H HA -0.162 4.402 4.556 0.013 0.000 0.300 82 H C 2.067 177.468 175.328 0.123 0.000 1.087 82 H CA 1.841 57.930 56.048 0.069 0.000 1.319 82 H CB -0.024 29.771 29.762 0.056 0.000 1.379 82 H HN 0.375 nan 8.280 nan 0.000 0.501 83 A N 0.491 123.438 122.820 0.211 0.000 1.877 83 A HA -0.196 4.131 4.320 0.013 0.000 0.216 83 A C 2.271 179.980 177.584 0.208 0.000 1.186 83 A CA 1.783 53.940 52.037 0.200 0.000 0.620 83 A CB -0.425 18.733 19.000 0.265 0.000 0.822 83 A HN 0.558 nan 8.150 nan 0.000 0.443 84 N N -0.101 118.711 118.700 0.185 0.000 2.216 84 N HA -0.087 4.661 4.740 0.013 0.000 0.183 84 N C 1.846 177.452 175.510 0.161 0.000 1.017 84 N CA 1.227 54.379 53.050 0.171 0.000 0.861 84 N CB -0.573 37.941 38.487 0.045 0.000 0.986 84 N HN 0.484 nan 8.380 nan 0.000 0.428 85 G N 0.833 109.673 108.800 0.067 0.000 2.448 85 G HA2 -0.158 3.810 3.960 0.013 0.000 0.219 85 G HA3 -0.158 3.810 3.960 0.013 0.000 0.219 85 G C 1.650 176.663 174.900 0.190 0.000 1.127 85 G CA 0.997 46.147 45.100 0.083 0.000 0.766 85 G HN 0.408 nan 8.290 nan 0.000 0.552 86 A N 0.594 123.509 122.820 0.158 0.000 1.898 86 A HA 0.078 4.406 4.320 0.013 0.000 0.216 86 A C 2.688 180.464 177.584 0.321 0.000 1.181 86 A CA 2.101 54.242 52.037 0.174 0.000 0.620 86 A CB -0.552 18.508 19.000 0.100 0.000 0.819 86 A HN 0.287 nan 8.150 nan 0.000 0.442 87 S N -1.080 114.903 115.700 0.472 0.000 2.383 87 S HA -0.040 4.438 4.470 0.013 0.000 0.227 87 S C 1.590 176.607 174.600 0.694 0.000 1.026 87 S CA 1.116 59.738 58.200 0.703 0.000 0.981 87 S CB -0.507 63.236 63.200 0.905 0.000 0.818 87 S HN 0.572 nan 8.310 nan 0.000 0.472 88 F N 0.318 120.462 119.950 0.322 0.000 2.216 88 F HA -0.080 4.455 4.527 0.013 0.000 0.300 88 F C 2.073 178.092 175.800 0.365 0.000 1.085 88 F CA 0.606 58.792 58.000 0.310 0.000 1.326 88 F CB -0.269 38.853 39.000 0.204 0.000 1.027 88 F HN 0.179 nan 8.300 nan 0.000 0.497 89 F N 0.276 120.366 119.950 0.235 0.000 2.120 89 F HA -0.259 4.276 4.527 0.012 0.000 0.300 89 F C 1.911 177.546 175.800 -0.275 0.000 1.095 89 F CA 1.400 59.336 58.000 -0.106 0.000 1.249 89 F CB -1.072 37.714 39.000 -0.358 0.000 0.995 89 F HN -0.099 nan 8.300 nan 0.000 0.480 90 F N -0.640 119.368 119.950 0.095 0.000 2.163 90 F HA -0.161 4.373 4.527 0.012 0.000 0.297 90 F C 2.523 178.384 175.800 0.103 0.000 1.094 90 F CA 1.177 59.055 58.000 -0.204 0.000 1.290 90 F CB -0.847 37.862 39.000 -0.484 0.000 1.017 90 F HN -0.117 nan 8.300 nan 0.000 0.483 91 M N -0.568 119.399 119.600 0.612 0.000 2.108 91 M HA -0.213 4.275 4.480 0.013 0.000 0.261 91 M C 2.129 178.679 176.300 0.418 0.000 1.066 91 M CA 1.409 57.052 55.300 0.572 0.000 1.107 91 M CB -0.710 32.016 32.600 0.209 0.000 1.356 91 M HN -0.012 nan 8.290 nan 0.000 0.406 92 V N 0.099 120.211 119.914 0.330 0.000 2.323 92 V HA -0.265 3.863 4.120 0.013 0.000 0.244 92 V C 2.364 178.606 176.094 0.247 0.000 1.041 92 V CA 1.825 64.296 62.300 0.285 0.000 1.025 92 V CB -0.537 31.422 31.823 0.226 0.000 0.656 92 V HN 0.521 nan 8.190 nan 0.000 0.451 93 M N -0.624 119.062 119.600 0.143 0.000 2.106 93 M HA -0.241 4.246 4.480 0.013 0.000 0.259 93 M C 2.012 178.385 176.300 0.122 0.000 1.068 93 M CA 2.267 57.596 55.300 0.048 0.000 1.100 93 M CB -0.274 32.208 32.600 -0.198 0.000 1.351 93 M HN 0.294 nan 8.290 nan 0.000 0.404 94 F N 0.154 120.253 119.950 0.248 0.000 2.134 94 F HA -0.201 4.334 4.527 0.013 0.000 0.299 94 F C 2.217 178.110 175.800 0.154 0.000 1.097 94 F CA 1.625 59.733 58.000 0.180 0.000 1.264 94 F CB -0.901 38.255 39.000 0.260 0.000 1.001 94 F HN 0.171 nan 8.300 nan 0.000 0.479 95 M N -1.227 118.626 119.600 0.421 0.000 2.067 95 M HA -0.242 4.245 4.480 0.013 0.000 0.260 95 M C 2.309 178.801 176.300 0.321 0.000 1.069 95 M CA 1.953 57.474 55.300 0.369 0.000 1.117 95 M CB -0.775 32.118 32.600 0.488 0.000 1.334 95 M HN 0.113 nan 8.290 nan 0.000 0.407 96 H N 0.290 119.489 119.070 0.215 0.000 2.353 96 H HA -0.152 4.412 4.556 0.013 0.000 0.298 96 H C 1.828 177.234 175.328 0.129 0.000 1.103 96 H CA 2.263 58.403 56.048 0.152 0.000 1.293 96 H CB -0.049 29.783 29.762 0.117 0.000 1.372 96 H HN 0.282 nan 8.280 nan 0.000 0.501 97 M N -0.686 119.003 119.600 0.149 0.000 2.086 97 M HA -0.120 4.368 4.480 0.013 0.000 0.261 97 M C 2.699 179.092 176.300 0.154 0.000 1.067 97 M CA 1.455 56.811 55.300 0.094 0.000 1.116 97 M CB -0.267 32.340 32.600 0.012 0.000 1.348 97 M HN 0.440 nan 8.290 nan 0.000 0.407 98 A N 0.923 123.814 122.820 0.118 0.000 1.883 98 A HA -0.218 4.110 4.320 0.013 0.000 0.217 98 A C 2.236 179.825 177.584 0.007 0.000 1.186 98 A CA 2.039 54.134 52.037 0.098 0.000 0.624 98 A CB -0.802 18.220 19.000 0.036 0.000 0.822 98 A HN 0.404 nan 8.150 nan 0.000 0.444 99 K N 0.020 120.343 120.400 -0.128 0.000 2.044 99 K HA -0.185 4.142 4.320 0.013 0.000 0.210 99 K C 2.019 178.576 176.600 -0.072 0.000 1.049 99 K CA 2.254 58.399 56.287 -0.237 0.000 0.927 99 K CB -1.084 31.315 32.500 -0.168 0.000 0.713 99 K HN 0.363 nan 8.250 nan 0.000 0.443 100 G N 1.800 110.577 108.800 -0.039 0.000 2.418 100 G HA2 -0.226 3.742 3.960 0.013 0.000 0.217 100 G HA3 -0.226 3.742 3.960 0.013 0.000 0.217 100 G C 1.746 176.684 174.900 0.064 0.000 1.158 100 G CA 0.696 45.812 45.100 0.026 0.000 0.771 100 G HN 0.359 nan 8.290 nan 0.000 0.545 101 L N -1.106 120.186 121.223 0.116 0.000 2.131 101 L HA -0.007 4.341 4.340 0.013 0.000 0.210 101 L C 2.505 179.421 176.870 0.078 0.000 1.092 101 L CA 1.286 56.184 54.840 0.097 0.000 0.759 101 L CB -0.163 42.007 42.059 0.184 0.000 0.903 101 L HN 0.390 nan 8.230 nan 0.000 0.435 102 Y N -0.764 119.362 120.300 -0.290 0.000 2.153 102 Y HA -0.238 4.319 4.550 0.013 0.000 0.289 102 Y C 1.729 177.293 175.900 -0.559 0.000 1.119 102 Y CA 1.533 59.155 58.100 -0.796 0.000 1.116 102 Y CB -0.415 37.234 38.460 -1.353 0.000 1.004 102 Y HN 0.080 nan 8.280 nan 0.000 0.501 103 Y N 0.946 121.208 120.300 -0.063 0.000 2.584 103 Y HA 0.131 4.688 4.550 0.012 0.000 0.317 103 Y C 1.686 177.457 175.900 -0.215 0.000 1.208 103 Y CA 0.251 58.298 58.100 -0.088 0.000 1.299 103 Y CB -0.503 37.986 38.460 0.048 0.000 1.047 103 Y HN 0.399 nan 8.280 nan 0.000 0.506 104 G N -0.156 108.523 108.800 -0.201 0.000 2.305 104 G HA2 -0.358 3.609 3.960 0.013 0.000 0.287 104 G HA3 -0.358 3.609 3.960 0.013 0.000 0.287 104 G C 1.039 175.468 174.900 -0.784 0.000 1.036 104 G CA 0.654 45.342 45.100 -0.686 0.000 0.887 104 G HN 0.438 nan 8.290 nan 0.000 0.505 105 S N -0.877 114.569 115.700 -0.423 0.000 2.474 105 S HA -0.065 4.413 4.470 0.013 0.000 0.235 105 S C 1.841 176.232 174.600 -0.348 0.000 0.997 105 S CA 1.556 59.599 58.200 -0.263 0.000 0.949 105 S CB -0.310 62.850 63.200 -0.066 0.000 0.766 105 S HN 0.959 nan 8.310 nan 0.000 0.517 106 Y N 1.234 121.231 120.300 -0.505 0.000 2.583 106 Y HA 0.303 4.861 4.550 0.012 0.000 0.293 106 Y C 1.037 176.661 175.900 -0.460 0.000 1.157 106 Y CA -0.612 57.048 58.100 -0.733 0.000 1.315 106 Y CB -0.527 36.861 38.460 -1.788 0.000 1.021 106 Y HN 0.011 nan 8.280 nan 0.000 0.536 107 R N 0.205 120.215 120.500 -0.816 0.000 2.562 107 R HA 0.239 4.587 4.340 0.013 0.000 0.217 107 R C 1.584 177.692 176.300 -0.320 0.000 1.234 107 R CA 0.124 55.897 56.100 -0.546 0.000 1.027 107 R CB -0.404 29.530 30.300 -0.611 0.000 1.525 107 R HN 0.253 nan 8.270 nan 0.000 0.527 108 S N -0.022 115.513 115.700 -0.275 0.000 4.154 108 S HA -0.225 4.253 4.470 0.013 0.000 0.538 108 S C -1.385 173.093 174.600 -0.204 0.000 1.296 108 S CA 1.930 60.001 58.200 -0.217 0.000 3.684 108 S CB -1.747 61.323 63.200 -0.217 0.000 1.955 108 S HN 0.721 nan 8.310 nan 0.000 0.461 109 P HA 0.379 nan 4.420 nan 0.000 0.272 109 P C 0.556 177.759 177.300 -0.162 0.000 1.276 109 P CA 0.173 63.086 63.100 -0.312 0.000 0.871 109 P CB -0.010 31.184 31.700 -0.843 0.000 1.313 110 R N -0.004 120.417 120.500 -0.131 0.000 2.346 110 R HA 0.112 4.460 4.340 0.013 0.000 0.225 110 R C 1.283 177.630 176.300 0.079 0.000 0.987 110 R CA -0.035 56.069 56.100 0.007 0.000 1.106 110 R CB -0.482 29.811 30.300 -0.011 0.000 1.090 110 R HN 0.051 nan 8.270 nan 0.000 0.502 111 V N 0.105 120.053 119.914 0.057 0.000 2.261 111 V HA -0.299 3.829 4.120 0.013 0.000 0.246 111 V C 2.625 178.856 176.094 0.228 0.000 1.047 111 V CA 2.476 64.856 62.300 0.133 0.000 1.015 111 V CB -0.580 31.285 31.823 0.070 0.000 0.642 111 V HN 0.467 nan 8.190 nan 0.000 0.446 112 T N -0.183 114.477 114.554 0.176 0.000 2.737 112 T HA -0.250 4.107 4.350 0.013 0.000 0.269 112 T C 1.915 176.733 174.700 0.196 0.000 1.040 112 T CA 2.147 64.351 62.100 0.172 0.000 1.142 112 T CB -0.349 68.603 68.868 0.140 0.000 0.861 112 T HN 0.286 nan 8.240 nan 0.000 0.456 113 L N 0.499 121.843 121.223 0.202 0.000 2.012 113 L HA 0.042 4.389 4.340 0.013 0.000 0.210 113 L C 2.345 179.412 176.870 0.329 0.000 1.073 113 L CA 2.314 57.276 54.840 0.203 0.000 0.748 113 L CB -1.077 41.059 42.059 0.129 0.000 0.891 113 L HN 0.596 nan 8.230 nan 0.000 0.431 114 W N 0.324 121.704 121.300 0.132 0.000 2.358 114 W HA -0.230 4.438 4.660 0.013 0.000 0.303 114 W C 2.064 178.655 176.519 0.120 0.000 1.208 114 W CA 1.541 58.966 57.345 0.134 0.000 1.274 114 W CB -0.247 29.280 29.460 0.111 0.000 1.138 114 W HN 0.340 nan 8.180 nan 0.000 0.515 115 N N 0.684 119.500 118.700 0.194 0.000 2.166 115 N HA -0.157 4.591 4.740 0.013 0.000 0.186 115 N C 1.738 177.254 175.510 0.010 0.000 1.019 115 N CA 1.807 54.896 53.050 0.064 0.000 0.856 115 N CB -0.867 37.709 38.487 0.147 0.000 0.993 115 N HN 0.062 nan 8.380 nan 0.000 0.426 116 V N 0.760 120.725 119.914 0.086 0.000 2.358 116 V HA -0.118 4.010 4.120 0.013 0.000 0.246 116 V C 2.451 178.534 176.094 -0.019 0.000 1.047 116 V CA 1.960 64.307 62.300 0.079 0.000 1.035 116 V CB -1.234 30.701 31.823 0.188 0.000 0.658 116 V HN 0.322 nan 8.190 nan 0.000 0.452 117 G N -0.086 108.695 108.800 -0.032 0.000 2.442 117 G HA2 -0.221 3.746 3.960 0.013 0.000 0.219 117 G HA3 -0.221 3.746 3.960 0.013 0.000 0.219 117 G C 1.653 176.395 174.900 -0.263 0.000 1.141 117 G CA 1.295 46.252 45.100 -0.239 0.000 0.763 117 G HN 0.397 nan 8.290 nan 0.000 0.554 118 V N 1.003 120.725 119.914 -0.320 0.000 2.407 118 V HA -0.132 3.996 4.120 0.013 0.000 0.248 118 V C 2.753 178.805 176.094 -0.071 0.000 1.055 118 V CA 1.375 63.531 62.300 -0.240 0.000 1.049 118 V CB -0.311 31.347 31.823 -0.276 0.000 0.662 118 V HN 0.411 nan 8.190 nan 0.000 0.455 119 I N -0.288 120.236 120.570 -0.076 0.000 2.202 119 I HA -0.235 3.943 4.170 0.013 0.000 0.242 119 I C 2.282 178.360 176.117 -0.065 0.000 1.091 119 I CA 1.747 63.016 61.300 -0.052 0.000 1.368 119 I CB -0.324 37.654 38.000 -0.036 0.000 1.058 119 I HN 0.223 nan 8.210 nan 0.000 0.410 120 I N 0.156 120.673 120.570 -0.089 0.000 2.264 120 I HA -0.334 3.844 4.170 0.013 0.000 0.248 120 I C 2.536 178.591 176.117 -0.103 0.000 1.111 120 I CA 1.447 62.677 61.300 -0.117 0.000 1.382 120 I CB -0.458 37.439 38.000 -0.172 0.000 1.060 120 I HN 0.194 nan 8.210 nan 0.000 0.418 121 F N 2.052 121.872 119.950 -0.217 0.000 2.075 121 F HA -0.224 4.311 4.527 0.013 0.000 0.297 121 F C 2.602 178.315 175.800 -0.145 0.000 1.113 121 F CA 2.103 59.985 58.000 -0.197 0.000 1.218 121 F CB -0.869 38.031 39.000 -0.167 0.000 0.984 121 F HN -0.051 nan 8.300 nan 0.000 0.472 122 T N 1.542 115.975 114.554 -0.203 0.000 2.720 122 T HA -0.199 4.159 4.350 0.013 0.000 0.268 122 T C 2.238 176.818 174.700 -0.200 0.000 1.037 122 T CA 1.828 63.779 62.100 -0.249 0.000 1.144 122 T CB -0.603 68.194 68.868 -0.118 0.000 0.864 122 T HN 0.236 nan 8.240 nan 0.000 0.444 123 L N 0.583 121.716 121.223 -0.150 0.000 2.056 123 L HA -0.102 4.246 4.340 0.013 0.000 0.207 123 L C 2.959 179.736 176.870 -0.154 0.000 1.078 123 L CA 1.190 55.959 54.840 -0.118 0.000 0.749 123 L CB -0.931 41.071 42.059 -0.095 0.000 0.901 123 L HN 0.276 nan 8.230 nan 0.000 0.433 124 T N 0.085 114.490 114.554 -0.248 0.000 2.708 124 T HA -0.174 4.184 4.350 0.013 0.000 0.266 124 T C 1.906 176.481 174.700 -0.209 0.000 1.037 124 T CA 1.375 63.262 62.100 -0.355 0.000 1.146 124 T CB -0.236 68.244 68.868 -0.646 0.000 0.865 124 T HN 0.183 nan 8.240 nan 0.000 0.435 125 I N 1.223 121.675 120.570 -0.197 0.000 2.264 125 I HA -0.226 3.952 4.170 0.013 0.000 0.248 125 I C 2.843 178.962 176.117 0.004 0.000 1.111 125 I CA 1.113 62.357 61.300 -0.092 0.000 1.382 125 I CB -0.418 37.379 38.000 -0.338 0.000 1.060 125 I HN 0.219 nan 8.210 nan 0.000 0.418 126 A N 0.337 123.151 122.820 -0.011 0.000 1.855 126 A HA -0.188 4.140 4.320 0.013 0.000 0.215 126 A C 2.377 180.047 177.584 0.144 0.000 1.191 126 A CA 2.344 54.447 52.037 0.111 0.000 0.613 126 A CB -1.121 17.917 19.000 0.064 0.000 0.829 126 A HN 0.366 nan 8.150 nan 0.000 0.442 127 T N 0.702 115.295 114.554 0.064 0.000 2.665 127 T HA -0.127 4.231 4.350 0.013 0.000 0.268 127 T C 2.212 177.021 174.700 0.183 0.000 1.035 127 T CA 1.922 64.090 62.100 0.114 0.000 1.151 127 T CB -0.618 68.257 68.868 0.012 0.000 0.862 127 T HN 0.619 nan 8.240 nan 0.000 0.438 128 A N 1.459 124.347 122.820 0.113 0.000 1.883 128 A HA -0.090 4.237 4.320 0.013 0.000 0.217 128 A C 2.066 179.716 177.584 0.110 0.000 1.186 128 A CA 1.900 54.012 52.037 0.124 0.000 0.624 128 A CB -1.040 18.054 19.000 0.156 0.000 0.822 128 A HN 0.571 nan 8.150 nan 0.000 0.444 129 F N 0.312 120.263 119.950 0.001 0.000 2.234 129 F HA -0.037 4.498 4.527 0.013 0.000 0.299 129 F C 1.684 177.438 175.800 -0.077 0.000 1.087 129 F CA 1.323 59.313 58.000 -0.017 0.000 1.340 129 F CB -0.273 38.698 39.000 -0.048 0.000 1.031 129 F HN 0.126 nan 8.300 nan 0.000 0.500 130 L N 0.317 121.196 121.223 -0.574 0.000 2.056 130 L HA -0.066 4.282 4.340 0.013 0.000 0.207 130 L C 2.832 179.342 176.870 -0.601 0.000 1.078 130 L CA 1.363 55.778 54.840 -0.709 0.000 0.749 130 L CB -1.420 40.486 42.059 -0.254 0.000 0.901 130 L HN 0.363 nan 8.230 nan 0.000 0.433 131 G N -1.444 106.869 108.800 -0.812 0.000 2.408 131 G HA2 -0.327 3.641 3.960 0.013 0.000 0.217 131 G HA3 -0.327 3.641 3.960 0.013 0.000 0.217 131 G C 1.465 176.155 174.900 -0.351 0.000 1.150 131 G CA 0.333 44.758 45.100 -1.125 0.000 0.776 131 G HN 0.285 nan 8.290 nan 0.000 0.542 132 Y N 0.981 121.096 120.300 -0.308 0.000 2.274 132 Y HA -0.136 4.422 4.550 0.013 0.000 0.290 132 Y C 2.696 178.507 175.900 -0.148 0.000 1.145 132 Y CA 0.552 58.560 58.100 -0.154 0.000 1.203 132 Y CB -0.375 38.048 38.460 -0.062 0.000 0.984 132 Y HN 0.258 nan 8.280 nan 0.000 0.533 133 C N -1.492 117.690 119.300 -0.198 0.000 2.446 133 C HA -0.145 4.323 4.460 0.013 0.000 0.279 133 C C 2.850 177.832 174.990 -0.013 0.000 1.366 133 C CA 0.876 59.817 59.018 -0.129 0.000 1.763 133 C CB -1.751 25.914 27.740 -0.125 0.000 1.929 133 C HN 0.700 nan 8.230 nan 0.000 0.509 134 C N 0.697 119.961 119.300 -0.061 0.000 2.419 134 C HA -0.055 4.412 4.460 0.013 0.000 0.283 134 C C 2.556 177.587 174.990 0.068 0.000 1.373 134 C CA 0.862 59.888 59.018 0.013 0.000 1.781 134 C CB -1.486 26.129 27.740 -0.209 0.000 1.886 134 C HN 0.577 nan 8.230 nan 0.000 0.520 135 V N -1.949 117.938 119.914 -0.045 0.000 2.719 135 V HA -0.087 4.040 4.120 0.013 0.000 0.252 135 V C 1.198 177.375 176.094 0.139 0.000 1.065 135 V CA 0.920 63.187 62.300 -0.055 0.000 1.086 135 V CB -1.076 30.602 31.823 -0.242 0.000 0.700 135 V HN 0.542 nan 8.190 nan 0.000 0.467 136 Y N 1.244 121.545 120.300 0.001 0.000 3.078 136 Y HA -0.158 4.400 4.550 0.013 0.000 0.202 136 Y C 0.818 176.834 175.900 0.193 0.000 1.322 136 Y CA 0.255 58.399 58.100 0.074 0.000 1.118 136 Y CB -1.118 37.405 38.460 0.104 0.000 1.343 136 Y HN 0.292 nan 8.280 nan 0.000 0.499 137 G N 0.626 109.369 108.800 -0.095 0.000 2.557 137 G HA2 0.311 4.279 3.960 0.013 0.000 0.302 137 G HA3 0.311 4.279 3.960 0.013 0.000 0.302 137 G C 0.420 175.190 174.900 -0.216 0.000 1.311 137 G CA -0.096 45.016 45.100 0.020 0.000 1.030 137 G HN 0.289 nan 8.290 nan 0.000 0.509 138 Q N -0.917 118.827 119.800 -0.094 0.000 2.061 138 Q HA -0.113 4.234 4.340 0.013 0.000 0.204 138 Q C 2.752 178.782 176.000 0.051 0.000 0.984 138 Q CA 1.213 57.008 55.803 -0.013 0.000 0.846 138 Q CB -0.242 28.561 28.738 0.108 0.000 0.902 138 Q HN 0.440 nan 8.270 nan 0.000 0.421 139 M N 0.079 119.653 119.600 -0.043 0.000 2.117 139 M HA -0.111 4.377 4.480 0.013 0.000 0.262 139 M C 2.227 178.509 176.300 -0.030 0.000 1.065 139 M CA 1.159 56.450 55.300 -0.015 0.000 1.114 139 M CB -1.230 31.340 32.600 -0.051 0.000 1.361 139 M HN 0.024 nan 8.290 nan 0.000 0.408 140 S N -0.372 115.157 115.700 -0.284 0.000 2.378 140 S HA -0.245 4.233 4.470 0.013 0.000 0.221 140 S C 1.860 176.374 174.600 -0.143 0.000 1.037 140 S CA 2.001 60.025 58.200 -0.294 0.000 1.069 140 S CB -0.755 62.252 63.200 -0.322 0.000 1.006 140 S HN 0.589 nan 8.310 nan 0.000 0.423 141 H N -0.229 118.589 119.070 -0.420 0.000 2.321 141 H HA -0.181 4.383 4.556 0.013 0.000 0.295 141 H C 1.815 176.879 175.328 -0.440 0.000 1.102 141 H CA 2.267 57.998 56.048 -0.527 0.000 1.266 141 H CB -0.345 28.828 29.762 -0.982 0.000 1.363 141 H HN 0.522 nan 8.280 nan 0.000 0.492 142 W N -0.286 121.038 121.300 0.041 0.000 2.467 142 W HA 0.110 4.777 4.660 0.013 0.000 0.275 142 W C 2.754 179.316 176.519 0.072 0.000 1.239 142 W CA 0.550 57.928 57.345 0.056 0.000 1.266 142 W CB -0.202 29.307 29.460 0.083 0.000 1.112 142 W HN 0.305 nan 8.180 nan 0.000 0.576 143 G N 0.353 109.304 108.800 0.252 0.000 2.394 143 G HA2 -0.145 3.823 3.960 0.013 0.000 0.215 143 G HA3 -0.145 3.823 3.960 0.013 0.000 0.215 143 G C 1.686 176.816 174.900 0.382 0.000 1.165 143 G CA 1.107 46.386 45.100 0.299 0.000 0.784 143 G HN 0.246 nan 8.290 nan 0.000 0.535 144 A N 0.512 123.525 122.820 0.320 0.000 1.883 144 A HA -0.066 4.261 4.320 0.013 0.000 0.217 144 A C 2.523 180.344 177.584 0.395 0.000 1.186 144 A CA 2.602 54.889 52.037 0.418 0.000 0.624 144 A CB -1.080 18.051 19.000 0.219 0.000 0.822 144 A HN 0.310 nan 8.150 nan 0.000 0.444 145 T N -0.279 114.370 114.554 0.158 0.000 2.588 145 T HA -0.136 4.222 4.350 0.013 0.000 0.261 145 T C 1.932 176.859 174.700 0.377 0.000 1.069 145 T CA 1.819 64.072 62.100 0.254 0.000 1.172 145 T CB -0.709 68.253 68.868 0.157 0.000 0.863 145 T HN 0.149 nan 8.240 nan 0.000 0.408 146 V N 1.706 121.800 119.914 0.301 0.000 2.252 146 V HA -0.204 3.924 4.120 0.013 0.000 0.249 146 V C 2.479 178.637 176.094 0.106 0.000 1.056 146 V CA 1.771 64.196 62.300 0.207 0.000 1.022 146 V CB -0.775 31.151 31.823 0.172 0.000 0.641 146 V HN 0.472 nan 8.190 nan 0.000 0.445 147 I N 0.879 121.481 120.570 0.052 0.000 2.163 147 I HA -0.268 3.910 4.170 0.013 0.000 0.243 147 I C 2.713 178.804 176.117 -0.042 0.000 1.085 147 I CA 2.148 63.358 61.300 -0.150 0.000 1.347 147 I CB -0.937 36.738 38.000 -0.542 0.000 1.044 147 I HN 0.538 nan 8.210 nan 0.000 0.408 148 T N -1.546 113.156 114.554 0.246 0.000 2.788 148 T HA -0.133 4.225 4.350 0.013 0.000 0.268 148 T C 1.680 176.496 174.700 0.193 0.000 1.044 148 T CA 1.132 63.454 62.100 0.369 0.000 1.139 148 T CB -0.504 68.664 68.868 0.500 0.000 0.867 148 T HN 0.253 nan 8.240 nan 0.000 0.454 149 N N 0.982 119.772 118.700 0.150 0.000 2.453 149 N HA 0.019 4.767 4.740 0.013 0.000 0.183 149 N C 1.530 177.012 175.510 -0.046 0.000 1.041 149 N CA 0.311 53.405 53.050 0.073 0.000 0.900 149 N CB -0.382 38.204 38.487 0.166 0.000 0.961 149 N HN 0.214 nan 8.380 nan 0.000 0.443 150 L N 0.160 121.259 121.223 -0.207 0.000 2.129 150 L HA -0.110 4.238 4.340 0.013 0.000 0.212 150 L C 1.361 177.989 176.870 -0.402 0.000 1.087 150 L CA 1.341 55.945 54.840 -0.394 0.000 0.757 150 L CB -1.097 40.570 42.059 -0.653 0.000 0.896 150 L HN 0.082 nan 8.230 nan 0.000 0.434 151 F N -1.014 118.973 119.950 0.061 0.000 2.661 151 F HA -0.019 4.515 4.527 0.013 0.000 0.298 151 F C 2.527 178.340 175.800 0.022 0.000 1.137 151 F CA 0.714 58.752 58.000 0.063 0.000 1.454 151 F CB -1.101 37.937 39.000 0.064 0.000 1.103 151 F HN 0.182 nan 8.300 nan 0.000 0.577 152 S N -0.190 115.565 115.700 0.092 0.000 2.603 152 S HA 0.076 4.554 4.470 0.013 0.000 0.229 152 S C 1.957 176.577 174.600 0.034 0.000 0.972 152 S CA 0.506 58.737 58.200 0.052 0.000 0.935 152 S CB -0.484 62.729 63.200 0.023 0.000 0.769 152 S HN 0.217 nan 8.310 nan 0.000 0.536 153 A N 1.468 124.307 122.820 0.031 0.000 2.021 153 A HA 0.376 4.704 4.320 0.013 0.000 0.216 153 A C 0.939 178.534 177.584 0.019 0.000 1.163 153 A CA -0.030 52.013 52.037 0.010 0.000 0.676 153 A CB -0.534 18.463 19.000 -0.004 0.000 0.818 153 A HN 0.626 nan 8.150 nan 0.000 0.453 154 I N 2.246 122.855 120.570 0.065 0.000 2.662 154 I HA -0.009 4.169 4.170 0.013 0.000 0.285 154 I C -0.799 175.309 176.117 -0.015 0.000 1.161 154 I CA -1.252 60.082 61.300 0.056 0.000 1.415 154 I CB 0.457 38.522 38.000 0.109 0.000 1.385 154 I HN 0.215 nan 8.210 nan 0.000 0.552 155 P HA -0.279 nan 4.420 nan 0.000 0.212 155 P C 1.350 178.415 177.300 -0.392 0.000 1.128 155 P CA 2.132 65.034 63.100 -0.330 0.000 0.961 155 P CB 0.044 31.456 31.700 -0.479 0.000 0.782 156 F N -0.380 119.582 119.950 0.020 0.000 2.148 156 F HA -0.043 4.492 4.527 0.013 0.000 0.285 156 F C 2.543 178.350 175.800 0.012 0.000 1.092 156 F CA 0.959 58.967 58.000 0.014 0.000 1.218 156 F CB -1.395 37.608 39.000 0.006 0.000 1.059 156 F HN -0.251 nan 8.300 nan 0.000 0.490 157 V N -1.061 118.973 119.914 0.199 0.000 3.305 157 V HA 0.128 4.256 4.120 0.013 0.000 0.269 157 V C 2.122 178.257 176.094 0.069 0.000 1.157 157 V CA 0.868 63.229 62.300 0.102 0.000 1.157 157 V CB -1.682 30.175 31.823 0.058 0.000 0.772 157 V HN 0.375 nan 8.190 nan 0.000 0.498 158 G N 2.150 110.991 108.800 0.068 0.000 2.870 158 G HA2 -0.476 3.492 3.960 0.013 0.000 0.237 158 G HA3 -0.476 3.492 3.960 0.013 0.000 0.237 158 G C 1.293 176.223 174.900 0.050 0.000 1.209 158 G CA 1.849 46.985 45.100 0.061 0.000 0.769 158 G HN 0.609 nan 8.290 nan 0.000 0.704 159 N N 0.919 119.641 118.700 0.037 0.000 2.184 159 N HA -0.139 4.609 4.740 0.013 0.000 0.190 159 N C 1.697 177.220 175.510 0.021 0.000 1.011 159 N CA 1.387 54.447 53.050 0.018 0.000 0.867 159 N CB -0.263 38.251 38.487 0.044 0.000 0.993 159 N HN 0.410 nan 8.380 nan 0.000 0.433 160 D N 1.354 121.783 120.400 0.048 0.000 2.097 160 D HA -0.088 4.560 4.640 0.013 0.000 0.195 160 D C 2.135 178.485 176.300 0.083 0.000 0.989 160 D CA 0.662 54.700 54.000 0.063 0.000 0.827 160 D CB -0.112 40.715 40.800 0.044 0.000 0.966 160 D HN 0.220 nan 8.370 nan 0.000 0.456 161 I N 1.210 121.815 120.570 0.060 0.000 2.208 161 I HA -0.189 3.988 4.170 0.013 0.000 0.245 161 I C 2.630 178.823 176.117 0.128 0.000 1.097 161 I CA 0.699 62.062 61.300 0.104 0.000 1.363 161 I CB -1.330 36.704 38.000 0.057 0.000 1.051 161 I HN -0.090 nan 8.210 nan 0.000 0.413 162 V N 1.635 121.537 119.914 -0.021 0.000 2.261 162 V HA -0.246 3.882 4.120 0.013 0.000 0.246 162 V C 2.690 178.492 176.094 -0.486 0.000 1.047 162 V CA 2.254 64.368 62.300 -0.311 0.000 1.015 162 V CB -1.140 30.404 31.823 -0.465 0.000 0.642 162 V HN 0.561 nan 8.190 nan 0.000 0.446 163 S N -1.212 114.354 115.700 -0.224 0.000 2.474 163 S HA -0.238 4.240 4.470 0.013 0.000 0.235 163 S C 1.582 176.265 174.600 0.140 0.000 0.997 163 S CA 1.227 59.444 58.200 0.028 0.000 0.949 163 S CB -0.749 62.564 63.200 0.189 0.000 0.766 163 S HN 0.739 nan 8.310 nan 0.000 0.517 164 W N 2.299 123.575 121.300 -0.039 0.000 2.379 164 W HA 0.136 4.804 4.660 0.013 0.000 0.307 164 W C 1.697 178.219 176.519 0.005 0.000 1.200 164 W CA 0.787 58.126 57.345 -0.010 0.000 1.297 164 W CB -0.591 28.852 29.460 -0.028 0.000 1.140 164 W HN 0.241 nan 8.180 nan 0.000 0.507 165 L N -0.587 120.572 121.223 -0.107 0.000 1.994 165 L HA -0.255 4.093 4.340 0.013 0.000 0.208 165 L C 2.480 179.283 176.870 -0.112 0.000 1.071 165 L CA 1.628 56.332 54.840 -0.227 0.000 0.745 165 L CB -1.234 40.840 42.059 0.025 0.000 0.892 165 L HN 0.061 nan 8.230 nan 0.000 0.431 166 W N 0.093 121.334 121.300 -0.098 0.000 2.338 166 W HA -0.026 4.641 4.660 0.013 0.000 0.304 166 W C 1.789 178.181 176.519 -0.211 0.000 1.212 166 W CA 1.383 58.640 57.345 -0.147 0.000 1.264 166 W CB -1.313 28.134 29.460 -0.022 0.000 1.142 166 W HN 0.391 nan 8.180 nan 0.000 0.512 167 G N 0.256 109.098 108.800 0.070 0.000 2.182 167 G HA2 0.126 4.094 3.960 0.013 0.000 0.248 167 G HA3 0.126 4.094 3.960 0.013 0.000 0.248 167 G C 0.318 175.203 174.900 -0.026 0.000 1.042 167 G CA 0.458 45.532 45.100 -0.044 0.000 0.775 167 G HN 0.782 nan 8.290 nan 0.000 0.501 168 G N -2.516 106.329 108.800 0.075 0.000 2.342 168 G HA2 0.551 4.518 3.960 0.013 0.000 0.297 168 G HA3 0.551 4.518 3.960 0.013 0.000 0.297 168 G C 0.177 175.202 174.900 0.208 0.000 1.313 168 G CA 0.094 45.172 45.100 -0.036 0.000 0.830 168 G HN 0.323 nan 8.290 nan 0.000 0.506 169 F N 1.354 121.388 119.950 0.141 0.000 2.451 169 F HA 0.240 4.775 4.527 0.013 0.000 0.299 169 F C 1.824 177.707 175.800 0.138 0.000 1.101 169 F CA 0.703 58.807 58.000 0.174 0.000 1.436 169 F CB -0.385 38.667 39.000 0.086 0.000 1.074 169 F HN 0.685 nan 8.300 nan 0.000 0.553 170 S N -2.822 112.891 115.700 0.022 0.000 2.694 170 S HA 0.429 4.907 4.470 0.013 0.000 0.273 170 S C -1.020 173.035 174.600 -0.909 0.000 1.180 170 S CA -1.200 56.534 58.200 -0.776 0.000 0.864 170 S CB 1.370 64.334 63.200 -0.393 0.000 1.198 170 S HN -0.299 nan 8.310 nan 0.000 0.499 171 V N 2.883 122.119 119.914 -1.129 0.000 2.403 171 V HA 0.507 4.635 4.120 0.013 0.000 0.265 171 V C 0.701 176.623 176.094 -0.286 0.000 1.034 171 V CA 0.861 62.743 62.300 -0.696 0.000 1.036 171 V CB -0.850 30.588 31.823 -0.642 0.000 1.032 171 V HN 1.050 nan 8.190 nan 0.000 0.478 172 S N 3.302 118.851 115.700 -0.252 0.000 2.998 172 S HA 0.307 4.785 4.470 0.013 0.000 0.323 172 S C 1.127 175.589 174.600 -0.231 0.000 1.141 172 S CA -0.183 57.898 58.200 -0.199 0.000 0.873 172 S CB 0.996 64.100 63.200 -0.160 0.000 1.315 172 S HN 0.463 nan 8.310 nan 0.000 0.637 173 N N 1.744 120.313 118.700 -0.217 0.000 2.037 173 N HA -0.103 4.644 4.740 0.013 0.000 0.196 173 N C -1.081 174.318 175.510 -0.184 0.000 1.034 173 N CA 2.098 55.024 53.050 -0.208 0.000 0.861 173 N CB -1.139 37.246 38.487 -0.170 0.000 1.039 173 N HN 0.390 nan 8.380 nan 0.000 0.427 174 P HA -0.102 nan 4.420 nan 0.000 0.216 174 P C 1.129 178.286 177.300 -0.239 0.000 1.150 174 P CA 1.707 64.704 63.100 -0.171 0.000 0.843 174 P CB -0.179 31.427 31.700 -0.156 0.000 0.787 175 T N -0.443 113.931 114.554 -0.300 0.000 2.674 175 T HA -0.113 4.245 4.350 0.013 0.000 0.265 175 T C 1.707 176.061 174.700 -0.576 0.000 1.039 175 T CA 1.118 62.894 62.100 -0.540 0.000 1.150 175 T CB -0.894 67.721 68.868 -0.422 0.000 0.864 175 T HN -0.048 nan 8.240 nan 0.000 0.427 176 I N 1.804 122.226 120.570 -0.247 0.000 2.315 176 I HA -0.095 4.083 4.170 0.013 0.000 0.248 176 I C 2.530 178.690 176.117 0.072 0.000 1.117 176 I CA 1.230 62.514 61.300 -0.028 0.000 1.404 176 I CB -1.351 36.605 38.000 -0.073 0.000 1.071 176 I HN 0.371 nan 8.210 nan 0.000 0.419 177 Q N 0.431 120.226 119.800 -0.008 0.000 2.172 177 Q HA -0.141 4.207 4.340 0.013 0.000 0.200 177 Q C 2.292 178.368 176.000 0.127 0.000 0.964 177 Q CA 1.005 56.857 55.803 0.082 0.000 0.855 177 Q CB -0.061 28.680 28.738 0.005 0.000 0.918 177 Q HN 0.600 nan 8.270 nan 0.000 0.444 178 R N -0.755 119.750 120.500 0.008 0.000 2.161 178 R HA -0.010 4.337 4.340 0.013 0.000 0.213 178 R C 1.514 177.937 176.300 0.205 0.000 1.055 178 R CA 0.706 56.823 56.100 0.028 0.000 0.996 178 R CB -0.174 30.061 30.300 -0.109 0.000 0.901 178 R HN 0.047 nan 8.270 nan 0.000 0.456 179 F N 0.961 120.958 119.950 0.078 0.000 2.206 179 F HA 0.020 4.555 4.527 0.013 0.000 0.298 179 F C 2.017 177.917 175.800 0.166 0.000 1.090 179 F CA -0.066 57.977 58.000 0.073 0.000 1.323 179 F CB -0.870 38.138 39.000 0.013 0.000 1.028 179 F HN -0.030 nan 8.300 nan 0.000 0.492 180 F N 0.643 120.757 119.950 0.273 0.000 2.113 180 F HA -0.076 4.459 4.527 0.013 0.000 0.297 180 F C 2.377 178.342 175.800 0.275 0.000 1.103 180 F CA 1.469 59.624 58.000 0.259 0.000 1.248 180 F CB -0.340 38.851 39.000 0.318 0.000 0.999 180 F HN -0.092 nan 8.300 nan 0.000 0.475 181 A N 0.726 123.615 122.820 0.114 0.000 1.903 181 A HA -0.244 4.084 4.320 0.013 0.000 0.219 181 A C 1.965 179.537 177.584 -0.020 0.000 1.191 181 A CA 2.112 54.124 52.037 -0.043 0.000 0.638 181 A CB -1.169 17.854 19.000 0.038 0.000 0.823 181 A HN 0.447 nan 8.150 nan 0.000 0.451 182 L N -1.348 119.927 121.223 0.088 0.000 2.156 182 L HA -0.044 4.304 4.340 0.013 0.000 0.208 182 L C 2.232 179.163 176.870 0.102 0.000 1.095 182 L CA 2.071 56.969 54.840 0.097 0.000 0.770 182 L CB -1.341 40.805 42.059 0.144 0.000 0.914 182 L HN 0.682 nan 8.230 nan 0.000 0.439 183 H N -2.078 116.997 119.070 0.008 0.000 2.491 183 H HA -0.207 4.357 4.556 0.013 0.000 0.290 183 H C 2.086 177.406 175.328 -0.013 0.000 1.050 183 H CA 1.574 57.615 56.048 -0.012 0.000 1.309 183 H CB -0.055 29.718 29.762 0.018 0.000 1.392 183 H HN 0.431 nan 8.280 nan 0.000 0.554 184 Y N -0.803 119.328 120.300 -0.282 0.000 2.269 184 Y HA -0.085 4.473 4.550 0.013 0.000 0.294 184 Y C 2.380 178.239 175.900 -0.068 0.000 1.120 184 Y CA 0.443 58.373 58.100 -0.282 0.000 1.159 184 Y CB 0.172 38.404 38.460 -0.381 0.000 1.024 184 Y HN 0.241 nan 8.280 nan 0.000 0.532 185 L N -0.285 121.043 121.223 0.175 0.000 2.005 185 L HA -0.172 4.176 4.340 0.013 0.000 0.207 185 L C 2.160 179.116 176.870 0.144 0.000 1.072 185 L CA 1.501 56.444 54.840 0.173 0.000 0.744 185 L CB -0.792 41.304 42.059 0.061 0.000 0.895 185 L HN 0.179 nan 8.230 nan 0.000 0.433 186 V N 0.854 120.797 119.914 0.048 0.000 2.282 186 V HA -0.217 3.911 4.120 0.013 0.000 0.249 186 V C -0.073 175.991 176.094 -0.049 0.000 1.057 186 V CA 2.021 64.325 62.300 0.008 0.000 1.032 186 V CB -2.197 29.625 31.823 -0.002 0.000 0.645 186 V HN 0.335 nan 8.190 nan 0.000 0.447 187 P HA -0.180 nan 4.420 nan 0.000 0.216 187 P C 1.633 178.749 177.300 -0.306 0.000 1.154 187 P CA 1.722 64.645 63.100 -0.294 0.000 0.865 187 P CB -0.193 31.207 31.700 -0.500 0.000 0.789 188 F N -1.696 118.243 119.950 -0.019 0.000 2.293 188 F HA -0.090 4.445 4.527 0.013 0.000 0.300 188 F C 2.238 178.025 175.800 -0.022 0.000 1.086 188 F CA 0.821 58.812 58.000 -0.016 0.000 1.375 188 F CB -0.757 38.237 39.000 -0.009 0.000 1.045 188 F HN -0.127 nan 8.300 nan 0.000 0.516 189 I N -0.269 120.364 120.570 0.106 0.000 2.286 189 I HA -0.256 3.922 4.170 0.013 0.000 0.245 189 I C 2.282 178.406 176.117 0.012 0.000 1.104 189 I CA 1.113 62.446 61.300 0.055 0.000 1.397 189 I CB -0.413 37.608 38.000 0.034 0.000 1.072 189 I HN 0.074 nan 8.210 nan 0.000 0.417 190 I N 1.137 121.692 120.570 -0.026 0.000 2.151 190 I HA -0.348 3.829 4.170 0.013 0.000 0.243 190 I C 2.871 178.969 176.117 -0.032 0.000 1.080 190 I CA 1.535 62.805 61.300 -0.051 0.000 1.339 190 I CB -0.531 37.418 38.000 -0.086 0.000 1.039 190 I HN 0.212 nan 8.210 nan 0.000 0.409 191 A N 0.797 123.600 122.820 -0.029 0.000 1.892 191 A HA -0.247 4.080 4.320 0.013 0.000 0.218 191 A C 2.553 180.144 177.584 0.012 0.000 1.188 191 A CA 2.220 54.251 52.037 -0.011 0.000 0.631 191 A CB -0.920 18.085 19.000 0.008 0.000 0.822 191 A HN 0.471 nan 8.150 nan 0.000 0.447 192 A N -1.208 121.629 122.820 0.029 0.000 1.877 192 A HA -0.125 4.203 4.320 0.013 0.000 0.216 192 A C 2.152 179.750 177.584 0.023 0.000 1.186 192 A CA 2.005 54.059 52.037 0.027 0.000 0.620 192 A CB -0.497 18.523 19.000 0.034 0.000 0.822 192 A HN 0.413 nan 8.150 nan 0.000 0.443 193 M N -0.378 119.232 119.600 0.016 0.000 2.267 193 M HA -0.102 4.386 4.480 0.013 0.000 0.263 193 M C 2.140 178.461 176.300 0.035 0.000 1.063 193 M CA 1.104 56.414 55.300 0.016 0.000 1.090 193 M CB -1.166 31.427 32.600 -0.013 0.000 1.392 193 M HN 0.259 nan 8.290 nan 0.000 0.422 194 V N 0.311 120.239 119.914 0.024 0.000 2.323 194 V HA -0.229 3.899 4.120 0.013 0.000 0.244 194 V C 2.290 178.440 176.094 0.093 0.000 1.041 194 V CA 1.335 63.668 62.300 0.054 0.000 1.025 194 V CB -0.381 31.451 31.823 0.015 0.000 0.656 194 V HN 0.361 nan 8.190 nan 0.000 0.451 195 I N -0.461 120.132 120.570 0.038 0.000 2.423 195 I HA -0.311 3.867 4.170 0.013 0.000 0.254 195 I C 2.355 178.504 176.117 0.052 0.000 1.151 195 I CA 1.638 62.944 61.300 0.010 0.000 1.421 195 I CB -0.327 37.658 38.000 -0.026 0.000 1.079 195 I HN 0.313 nan 8.210 nan 0.000 0.431 196 M N -0.774 118.875 119.600 0.082 0.000 2.236 196 M HA -0.152 4.336 4.480 0.013 0.000 0.266 196 M C 2.400 178.793 176.300 0.154 0.000 1.070 196 M CA 1.411 56.771 55.300 0.101 0.000 1.137 196 M CB -0.726 31.926 32.600 0.087 0.000 1.378 196 M HN 0.212 nan 8.290 nan 0.000 0.426 197 H N 1.238 120.348 119.070 0.066 0.000 2.387 197 H HA -0.035 4.529 4.556 0.013 0.000 0.299 197 H C 1.806 177.209 175.328 0.123 0.000 1.090 197 H CA 1.659 57.761 56.048 0.090 0.000 1.332 197 H CB -0.024 29.785 29.762 0.078 0.000 1.386 197 H HN 0.233 nan 8.280 nan 0.000 0.516 198 L N -0.699 120.620 121.223 0.159 0.000 2.056 198 L HA -0.155 4.193 4.340 0.013 0.000 0.207 198 L C 2.486 179.495 176.870 0.230 0.000 1.078 198 L CA 1.349 56.283 54.840 0.156 0.000 0.749 198 L CB -0.414 41.716 42.059 0.120 0.000 0.901 198 L HN 0.392 nan 8.230 nan 0.000 0.433 199 M N -0.420 119.293 119.600 0.189 0.000 2.108 199 M HA -0.190 4.298 4.480 0.013 0.000 0.261 199 M C 2.415 178.809 176.300 0.156 0.000 1.066 199 M CA 1.975 57.401 55.300 0.210 0.000 1.107 199 M CB -0.442 32.240 32.600 0.137 0.000 1.356 199 M HN 0.283 nan 8.290 nan 0.000 0.406 200 A N -0.120 122.765 122.820 0.108 0.000 2.015 200 A HA -0.100 4.228 4.320 0.013 0.000 0.219 200 A C 2.043 179.665 177.584 0.063 0.000 1.163 200 A CA 1.090 53.175 52.037 0.080 0.000 0.646 200 A CB -0.579 18.474 19.000 0.089 0.000 0.806 200 A HN 0.444 nan 8.150 nan 0.000 0.448 201 L N -1.127 120.123 121.223 0.045 0.000 2.023 201 L HA -0.052 4.295 4.340 0.013 0.000 0.205 201 L C 2.237 179.142 176.870 0.058 0.000 1.073 201 L CA 2.641 57.502 54.840 0.036 0.000 0.745 201 L CB -0.909 41.160 42.059 0.016 0.000 0.900 201 L HN 0.547 nan 8.230 nan 0.000 0.435 202 H N -0.092 118.970 119.070 -0.013 0.000 2.492 202 H HA -0.169 4.395 4.556 0.013 0.000 0.296 202 H C 2.017 177.251 175.328 -0.156 0.000 1.095 202 H CA 2.147 58.121 56.048 -0.124 0.000 1.281 202 H CB -0.243 29.384 29.762 -0.225 0.000 1.374 202 H HN 0.625 nan 8.280 nan 0.000 0.545 203 I N -3.344 117.114 120.570 -0.186 0.000 2.876 203 I HA -0.017 4.161 4.170 0.013 0.000 0.264 203 I C 1.073 176.905 176.117 -0.475 0.000 1.204 203 I CA 1.307 62.394 61.300 -0.356 0.000 1.485 203 I CB -0.164 37.610 38.000 -0.377 0.000 1.103 203 I HN 0.168 nan 8.210 nan 0.000 0.446 204 H N 1.052 120.064 119.070 -0.097 0.000 3.046 204 H HA 0.463 5.027 4.556 0.013 0.000 0.262 204 H C 1.050 176.319 175.328 -0.098 0.000 1.044 204 H CA 0.320 56.317 56.048 -0.085 0.000 1.209 204 H CB 0.831 30.563 29.762 -0.050 0.000 1.507 204 H HN 0.529 nan 8.280 nan 0.000 0.507 205 G N 0.620 109.404 108.800 -0.027 0.000 2.860 205 G HA2 -0.263 3.705 3.960 0.013 0.000 0.553 205 G HA3 -0.263 3.705 3.960 0.013 0.000 0.553 205 G C -0.124 174.788 174.900 0.019 0.000 1.439 205 G CA -0.192 44.880 45.100 -0.048 0.000 0.879 205 G HN 0.285 nan 8.290 nan 0.000 0.545 206 S N -0.827 114.884 115.700 0.018 0.000 2.600 206 S HA 0.620 5.098 4.470 0.013 0.000 0.265 206 S C 1.154 175.799 174.600 0.075 0.000 1.325 206 S CA 0.599 58.867 58.200 0.113 0.000 1.002 206 S CB 1.409 64.715 63.200 0.178 0.000 0.921 206 S HN 1.254 nan 8.310 nan 0.000 0.554 207 S N 0.952 116.771 115.700 0.199 0.000 2.414 207 S HA 0.500 4.977 4.470 0.013 0.000 0.267 207 S C -0.414 174.162 174.600 -0.040 0.000 1.165 207 S CA -0.686 57.572 58.200 0.097 0.000 1.028 207 S CB 0.045 63.329 63.200 0.140 0.000 1.154 207 S HN 0.925 nan 8.310 nan 0.000 0.472 208 N N -0.498 118.141 118.700 -0.103 0.000 2.927 208 N HA 0.273 5.021 4.740 0.013 0.000 0.248 208 N C -2.794 172.508 175.510 -0.346 0.000 1.443 208 N CA -1.311 51.434 53.050 -0.508 0.000 0.870 208 N CB 1.366 39.617 38.487 -0.393 0.000 1.444 208 N HN 0.252 nan 8.380 nan 0.000 0.519 209 P HA -0.083 nan 4.420 nan 0.000 0.218 209 P C 1.433 178.725 177.300 -0.013 0.000 1.148 209 P CA 1.007 63.956 63.100 -0.252 0.000 0.822 209 P CB 0.321 31.948 31.700 -0.122 0.000 0.784 210 L N -1.550 119.647 121.223 -0.043 0.000 2.376 210 L HA 0.056 4.403 4.340 0.013 0.000 0.219 210 L C 1.962 178.867 176.870 0.058 0.000 1.133 210 L CA 1.105 55.966 54.840 0.036 0.000 0.816 210 L CB -1.360 40.756 42.059 0.096 0.000 0.933 210 L HN 0.132 nan 8.230 nan 0.000 0.449 211 G N 1.125 109.939 108.800 0.023 0.000 2.168 211 G HA2 -0.304 3.664 3.960 0.013 0.000 0.263 211 G HA3 -0.304 3.664 3.960 0.013 0.000 0.263 211 G C 0.410 175.309 174.900 -0.002 0.000 0.977 211 G CA 0.742 45.854 45.100 0.020 0.000 0.659 211 G HN 0.504 nan 8.290 nan 0.000 0.533 212 I N -2.891 117.681 120.570 0.003 0.000 3.474 212 I HA 0.822 5.000 4.170 0.013 0.000 0.294 212 I C 0.719 176.814 176.117 -0.038 0.000 1.185 212 I CA -0.604 60.689 61.300 -0.013 0.000 1.003 212 I CB 1.128 39.133 38.000 0.009 0.000 1.327 212 I HN 0.033 nan 8.210 nan 0.000 0.541 213 T N 0.553 115.082 114.554 -0.041 0.000 2.901 213 T HA 0.332 4.690 4.350 0.013 0.000 0.301 213 T C 0.788 175.456 174.700 -0.054 0.000 1.012 213 T CA 0.180 62.251 62.100 -0.048 0.000 1.135 213 T CB 0.536 69.378 68.868 -0.043 0.000 0.936 213 T HN 0.867 nan 8.240 nan 0.000 0.539 214 G N 3.642 112.403 108.800 -0.065 0.000 3.337 214 G HA2 0.042 4.010 3.960 0.013 0.000 0.246 214 G HA3 0.042 4.010 3.960 0.013 0.000 0.246 214 G C 1.252 176.115 174.900 -0.062 0.000 1.131 214 G CA -0.342 44.713 45.100 -0.076 0.000 0.773 214 G HN 0.671 nan 8.290 nan 0.000 0.544 215 N N 0.588 119.259 118.700 -0.049 0.000 2.381 215 N HA -0.045 4.702 4.740 0.013 0.000 0.182 215 N C 1.720 177.209 175.510 -0.035 0.000 1.025 215 N CA 0.526 53.552 53.050 -0.041 0.000 0.888 215 N CB 0.063 38.530 38.487 -0.034 0.000 0.965 215 N HN 0.235 nan 8.380 nan 0.000 0.438 216 L N -0.170 121.031 121.223 -0.035 0.000 2.313 216 L HA 0.075 4.422 4.340 0.013 0.000 0.214 216 L C 0.136 176.987 176.870 -0.031 0.000 1.119 216 L CA 0.912 55.734 54.840 -0.030 0.000 0.809 216 L CB -0.165 41.877 42.059 -0.028 0.000 0.933 216 L HN -0.050 nan 8.230 nan 0.000 0.449 217 D N -0.406 119.972 120.400 -0.038 0.000 2.330 217 D HA 0.268 4.916 4.640 0.013 0.000 0.249 217 D C -0.532 175.743 176.300 -0.042 0.000 1.306 217 D CA -0.366 53.610 54.000 -0.039 0.000 0.956 217 D CB 0.795 41.568 40.800 -0.045 0.000 1.261 217 D HN -0.261 nan 8.370 nan 0.000 0.544 218 R N 1.923 122.407 120.500 -0.028 0.000 2.668 218 R HA 0.721 5.069 4.340 0.013 0.000 0.279 218 R C -0.231 176.076 176.300 0.012 0.000 0.976 218 R CA -0.889 55.201 56.100 -0.016 0.000 0.978 218 R CB 1.206 31.498 30.300 -0.013 0.000 1.133 218 R HN 0.619 nan 8.270 nan 0.000 0.484 219 I N -1.189 119.417 120.570 0.059 0.000 2.571 219 I HA 0.484 4.662 4.170 0.013 0.000 0.289 219 I C -2.543 173.728 176.117 0.257 0.000 1.115 219 I CA -2.532 58.838 61.300 0.117 0.000 1.045 219 I CB 2.833 40.797 38.000 -0.060 0.000 1.238 219 I HN 0.264 nan 8.210 nan 0.000 0.424 220 P HA -0.089 nan 4.420 nan 0.000 0.267 220 P C 0.449 177.982 177.300 0.389 0.000 1.195 220 P CA -0.073 63.187 63.100 0.266 0.000 0.773 220 P CB 0.851 32.682 31.700 0.218 0.000 0.837 221 M N 2.354 122.142 119.600 0.313 0.000 2.117 221 M HA -0.121 4.367 4.480 0.013 0.000 0.262 221 M C 1.197 177.713 176.300 0.360 0.000 1.065 221 M CA 1.478 57.001 55.300 0.372 0.000 1.114 221 M CB -1.124 31.616 32.600 0.232 0.000 1.361 221 M HN 0.387 nan 8.290 nan 0.000 0.408 222 H N 0.635 119.817 119.070 0.187 0.000 2.722 222 H HA 0.180 4.744 4.556 0.014 0.000 0.328 222 H C -0.165 175.166 175.328 0.005 0.000 1.067 222 H CA 0.840 56.954 56.048 0.110 0.000 1.447 222 H CB 0.433 30.239 29.762 0.074 0.000 1.469 222 H HN 0.534 nan 8.280 nan 0.000 0.544 223 S N 4.260 119.406 115.700 -0.922 0.000 3.829 223 S HA -0.183 4.295 4.470 0.013 0.000 0.461 223 S C -1.062 173.052 174.600 -0.809 0.000 0.849 223 S CA 1.491 59.206 58.200 -0.808 0.000 1.323 223 S CB -1.590 61.021 63.200 -0.982 0.000 0.872 223 S HN 0.898 nan 8.310 nan 0.000 0.613 224 Y N -0.539 119.707 120.300 -0.091 0.000 2.669 224 Y HA 0.046 4.604 4.550 0.013 0.000 0.137 224 Y C 1.097 176.780 175.900 -0.363 0.000 0.984 224 Y CA -0.015 57.900 58.100 -0.309 0.000 1.754 224 Y CB -0.412 37.739 38.460 -0.515 0.000 1.210 224 Y HN 0.382 nan 8.280 nan 0.000 0.266 225 F N 0.300 120.384 119.950 0.223 0.000 2.664 225 F HA 0.044 4.578 4.527 0.012 0.000 0.296 225 F C 1.835 177.697 175.800 0.102 0.000 1.125 225 F CA 0.399 58.480 58.000 0.134 0.000 1.444 225 F CB 0.251 39.317 39.000 0.110 0.000 1.114 225 F HN 0.108 nan 8.300 nan 0.000 0.576 226 I N -0.754 119.946 120.570 0.217 0.000 2.286 226 I HA -0.213 3.965 4.170 0.013 0.000 0.245 226 I C 2.060 178.133 176.117 -0.074 0.000 1.104 226 I CA 1.648 62.993 61.300 0.076 0.000 1.397 226 I CB -1.043 37.012 38.000 0.092 0.000 1.072 226 I HN 0.088 nan 8.210 nan 0.000 0.417 227 F N 1.082 121.055 119.950 0.038 0.000 2.293 227 F HA -0.074 4.461 4.527 0.012 0.000 0.297 227 F C 2.533 178.385 175.800 0.085 0.000 1.089 227 F CA 1.044 59.072 58.000 0.048 0.000 1.377 227 F CB -0.252 38.748 39.000 0.001 0.000 1.051 227 F HN -0.028 nan 8.300 nan 0.000 0.511 228 K N 0.381 120.913 120.400 0.220 0.000 2.057 228 K HA -0.175 4.152 4.320 0.013 0.000 0.206 228 K C 1.498 178.245 176.600 0.246 0.000 1.050 228 K CA 1.791 58.197 56.287 0.198 0.000 0.935 228 K CB -0.141 32.388 32.500 0.047 0.000 0.715 228 K HN 0.048 nan 8.250 nan 0.000 0.439 229 D N 0.804 121.315 120.400 0.186 0.000 2.144 229 D HA -0.155 4.493 4.640 0.013 0.000 0.199 229 D C 1.770 178.101 176.300 0.053 0.000 0.984 229 D CA 0.651 54.732 54.000 0.136 0.000 0.834 229 D CB -0.062 40.791 40.800 0.088 0.000 0.955 229 D HN 0.091 nan 8.370 nan 0.000 0.465 230 L N 0.152 121.377 121.223 0.003 0.000 2.042 230 L HA -0.169 4.178 4.340 0.013 0.000 0.210 230 L C 2.352 179.241 176.870 0.031 0.000 1.076 230 L CA 1.040 55.816 54.840 -0.107 0.000 0.749 230 L CB -0.419 41.606 42.059 -0.056 0.000 0.893 230 L HN -0.063 nan 8.230 nan 0.000 0.432 231 V N -0.551 119.499 119.914 0.227 0.000 2.252 231 V HA -0.390 3.738 4.120 0.013 0.000 0.249 231 V C 2.640 178.860 176.094 0.210 0.000 1.056 231 V CA 2.447 64.919 62.300 0.286 0.000 1.022 231 V CB -1.272 30.723 31.823 0.288 0.000 0.641 231 V HN 0.758 nan 8.190 nan 0.000 0.445 232 T N -2.201 112.456 114.554 0.172 0.000 2.867 232 T HA -0.134 4.224 4.350 0.013 0.000 0.268 232 T C 1.793 176.571 174.700 0.130 0.000 1.057 232 T CA 1.532 63.715 62.100 0.138 0.000 1.136 232 T CB -0.517 68.443 68.868 0.154 0.000 0.874 232 T HN 0.220 nan 8.240 nan 0.000 0.466 233 V N 0.988 120.905 119.914 0.005 0.000 2.233 233 V HA -0.117 4.010 4.120 0.013 0.000 0.247 233 V C 2.391 178.501 176.094 0.027 0.000 1.050 233 V CA 2.024 64.268 62.300 -0.095 0.000 1.010 233 V CB -1.005 30.612 31.823 -0.343 0.000 0.637 233 V HN 0.462 nan 8.190 nan 0.000 0.444 234 F N -0.665 119.367 119.950 0.137 0.000 2.069 234 F HA -0.249 4.285 4.527 0.012 0.000 0.298 234 F C 2.322 178.210 175.800 0.146 0.000 1.113 234 F CA 1.733 59.810 58.000 0.128 0.000 1.214 234 F CB -0.699 38.357 39.000 0.093 0.000 0.978 234 F HN 0.122 nan 8.300 nan 0.000 0.474 235 L N 0.051 121.470 121.223 0.326 0.000 2.051 235 L HA -0.289 4.059 4.340 0.013 0.000 0.214 235 L C 2.147 179.170 176.870 0.255 0.000 1.076 235 L CA 1.713 56.692 54.840 0.231 0.000 0.758 235 L CB -1.134 41.019 42.059 0.157 0.000 0.890 235 L HN 0.198 nan 8.230 nan 0.000 0.433 236 F N -0.259 119.777 119.950 0.143 0.000 2.075 236 F HA -0.270 4.265 4.527 0.012 0.000 0.297 236 F C 2.279 178.171 175.800 0.154 0.000 1.113 236 F CA 2.209 60.309 58.000 0.166 0.000 1.218 236 F CB -0.246 38.822 39.000 0.114 0.000 0.984 236 F HN 0.089 nan 8.300 nan 0.000 0.472 237 M N 0.051 119.809 119.600 0.264 0.000 2.149 237 M HA -0.213 4.275 4.480 0.013 0.000 0.261 237 M C 2.286 178.622 176.300 0.060 0.000 1.064 237 M CA 1.267 56.639 55.300 0.119 0.000 1.102 237 M CB -0.775 31.967 32.600 0.237 0.000 1.369 237 M HN 0.324 nan 8.290 nan 0.000 0.408 238 L N 1.093 122.394 121.223 0.130 0.000 2.012 238 L HA -0.207 4.141 4.340 0.013 0.000 0.210 238 L C 2.184 179.123 176.870 0.114 0.000 1.073 238 L CA 2.128 57.041 54.840 0.122 0.000 0.748 238 L CB -0.500 41.638 42.059 0.130 0.000 0.891 238 L HN 0.320 nan 8.230 nan 0.000 0.431 239 I N -0.556 120.086 120.570 0.120 0.000 2.439 239 I HA -0.273 3.905 4.170 0.013 0.000 0.251 239 I C 2.392 178.650 176.117 0.235 0.000 1.139 239 I CA 0.467 61.909 61.300 0.237 0.000 1.438 239 I CB -0.225 37.978 38.000 0.339 0.000 1.085 239 I HN 0.247 nan 8.210 nan 0.000 0.427 240 L N 1.123 122.223 121.223 -0.206 0.000 2.141 240 L HA -0.069 4.278 4.340 0.013 0.000 0.209 240 L C 2.477 179.268 176.870 -0.131 0.000 1.094 240 L CA 1.861 56.323 54.840 -0.629 0.000 0.763 240 L CB -0.645 40.821 42.059 -0.988 0.000 0.908 240 L HN 0.174 nan 8.230 nan 0.000 0.437 241 A N -0.732 122.111 122.820 0.039 0.000 1.929 241 A HA -0.103 4.225 4.320 0.013 0.000 0.216 241 A C 2.249 180.013 177.584 0.300 0.000 1.176 241 A CA 1.550 53.731 52.037 0.240 0.000 0.628 241 A CB -0.737 18.404 19.000 0.235 0.000 0.816 241 A HN 0.463 nan 8.150 nan 0.000 0.444 242 L N -1.959 119.408 121.223 0.240 0.000 2.083 242 L HA -0.194 4.153 4.340 0.013 0.000 0.209 242 L C 2.456 179.400 176.870 0.124 0.000 1.083 242 L CA 1.414 56.388 54.840 0.223 0.000 0.752 242 L CB -0.467 41.650 42.059 0.097 0.000 0.899 242 L HN 0.430 nan 8.230 nan 0.000 0.433 243 F N -1.302 118.709 119.950 0.102 0.000 2.118 243 F HA -0.144 4.390 4.527 0.012 0.000 0.293 243 F C 2.387 178.151 175.800 -0.060 0.000 1.102 243 F CA 1.006 59.037 58.000 0.053 0.000 1.247 243 F CB -0.704 38.350 39.000 0.089 0.000 1.017 243 F HN -0.297 nan 8.300 nan 0.000 0.475 244 V N -0.443 119.512 119.914 0.068 0.000 2.324 244 V HA -0.321 3.807 4.120 0.013 0.000 0.250 244 V C 2.028 177.908 176.094 -0.356 0.000 1.060 244 V CA 2.039 64.232 62.300 -0.178 0.000 1.042 244 V CB -0.620 31.034 31.823 -0.282 0.000 0.650 244 V HN 0.228 nan 8.190 nan 0.000 0.450 245 F N -2.209 117.692 119.950 -0.082 0.000 2.317 245 F HA 0.066 4.600 4.527 0.012 0.000 0.290 245 F C 1.970 177.529 175.800 -0.401 0.000 1.075 245 F CA 1.033 58.880 58.000 -0.254 0.000 1.380 245 F CB -0.233 38.510 39.000 -0.428 0.000 1.093 245 F HN 0.089 nan 8.300 nan 0.000 0.524 246 Y N -2.508 117.869 120.300 0.129 0.000 2.458 246 Y HA 0.227 4.785 4.550 0.014 0.000 0.254 246 Y C 1.177 177.042 175.900 -0.059 0.000 1.120 246 Y CA 0.157 58.270 58.100 0.022 0.000 1.282 246 Y CB 0.708 39.164 38.460 -0.006 0.000 1.109 246 Y HN -0.139 nan 8.280 nan 0.000 0.526 247 S N 0.061 115.771 115.700 0.017 0.000 2.646 247 S HA 0.161 4.639 4.470 0.013 0.000 0.217 247 S C -2.016 172.579 174.600 -0.009 0.000 0.836 247 S CA -0.803 57.383 58.200 -0.023 0.000 1.094 247 S CB 0.026 63.164 63.200 -0.102 0.000 1.557 247 S HN -0.021 nan 8.310 nan 0.000 0.449 248 P HA -0.128 nan 4.420 nan 0.000 0.217 248 P C 0.582 177.757 177.300 -0.209 0.000 1.148 248 P CA 1.333 64.150 63.100 -0.472 0.000 0.834 248 P CB -0.010 30.787 31.700 -1.505 0.000 0.783 249 N N -1.671 116.993 118.700 -0.059 0.000 2.236 249 N HA 0.035 4.783 4.740 0.013 0.000 0.196 249 N C 1.313 176.923 175.510 0.165 0.000 1.114 249 N CA 0.315 53.442 53.050 0.129 0.000 0.859 249 N CB -0.164 38.451 38.487 0.213 0.000 0.982 249 N HN 0.111 nan 8.380 nan 0.000 0.493 250 T N 1.359 116.013 114.554 0.165 0.000 2.788 250 T HA 0.020 4.377 4.350 0.013 0.000 0.268 250 T C 1.844 176.658 174.700 0.190 0.000 1.044 250 T CA 0.721 62.926 62.100 0.175 0.000 1.139 250 T CB 0.051 69.035 68.868 0.193 0.000 0.867 250 T HN 0.207 nan 8.240 nan 0.000 0.454 251 L N 0.419 121.786 121.223 0.240 0.000 2.599 251 L HA 0.245 4.593 4.340 0.013 0.000 0.230 251 L C 1.561 178.599 176.870 0.280 0.000 1.141 251 L CA -0.401 54.579 54.840 0.233 0.000 0.877 251 L CB -0.393 41.817 42.059 0.252 0.000 1.009 251 L HN 0.217 nan 8.230 nan 0.000 0.447 252 G N -1.976 106.971 108.800 0.244 0.000 2.671 252 G HA2 0.261 4.229 3.960 0.013 0.000 0.275 252 G HA3 0.261 4.229 3.960 0.013 0.000 0.275 252 G C -1.388 173.661 174.900 0.248 0.000 1.368 252 G CA -0.346 44.908 45.100 0.257 0.000 1.044 252 G HN 0.216 nan 8.290 nan 0.000 0.543 253 H N -0.782 118.391 119.070 0.171 0.000 2.609 253 H HA 0.407 4.971 4.556 0.013 0.000 0.344 253 H C -1.706 173.727 175.328 0.176 0.000 1.040 253 H CA -1.678 54.460 56.048 0.151 0.000 1.216 253 H CB 2.795 32.642 29.762 0.143 0.000 1.529 253 H HN 0.147 nan 8.280 nan 0.000 0.519 254 P HA -0.154 nan 4.420 nan 0.000 0.218 254 P C 0.888 178.441 177.300 0.422 0.000 1.148 254 P CA 0.931 64.267 63.100 0.393 0.000 0.822 254 P CB 0.341 32.184 31.700 0.239 0.000 0.784 255 D N -1.111 119.602 120.400 0.522 0.000 2.265 255 D HA -0.148 4.499 4.640 0.013 0.000 0.208 255 D C 1.438 177.836 176.300 0.162 0.000 0.977 255 D CA 0.950 55.110 54.000 0.267 0.000 0.871 255 D CB -0.617 40.245 40.800 0.104 0.000 0.925 255 D HN 0.105 nan 8.370 nan 0.000 0.485 256 N N -0.699 118.079 118.700 0.131 0.000 2.521 256 N HA -0.082 4.666 4.740 0.013 0.000 0.188 256 N C 0.533 176.093 175.510 0.083 0.000 1.146 256 N CA 0.244 53.300 53.050 0.010 0.000 0.893 256 N CB -0.140 38.265 38.487 -0.137 0.000 0.975 256 N HN 0.305 nan 8.380 nan 0.000 0.451 257 Y N -0.738 119.710 120.300 0.247 0.000 2.468 257 Y HA 0.339 4.897 4.550 0.013 0.000 0.268 257 Y C 0.002 176.141 175.900 0.398 0.000 1.177 257 Y CA -0.224 58.077 58.100 0.335 0.000 1.265 257 Y CB 0.555 39.148 38.460 0.222 0.000 1.103 257 Y HN -0.066 nan 8.280 nan 0.000 0.522 258 I N 1.526 122.308 120.570 0.354 0.000 2.378 258 I HA 0.289 4.467 4.170 0.013 0.000 0.291 258 I C -2.470 173.567 176.117 -0.133 0.000 0.992 258 I CA -2.573 58.776 61.300 0.082 0.000 1.154 258 I CB 1.601 39.645 38.000 0.073 0.000 1.315 258 I HN -0.213 nan 8.210 nan 0.000 0.448 259 P HA -0.003 nan 4.420 nan 0.000 0.265 259 P C 0.191 177.276 177.300 -0.358 0.000 1.193 259 P CA -0.049 62.598 63.100 -0.755 0.000 0.765 259 P CB 0.445 31.709 31.700 -0.726 0.000 0.823 260 G N 2.393 110.924 108.800 -0.448 0.000 2.391 260 G HA2 0.122 4.090 3.960 0.013 0.000 0.234 260 G HA3 0.122 4.090 3.960 0.013 0.000 0.234 260 G C -0.147 174.513 174.900 -0.400 0.000 1.284 260 G CA 0.121 44.838 45.100 -0.638 0.000 0.873 260 G HN 0.565 nan 8.290 nan 0.000 0.549 261 N N 1.940 120.425 118.700 -0.358 0.000 2.480 261 N HA 0.391 5.139 4.740 0.013 0.000 0.289 261 N C -2.087 173.265 175.510 -0.263 0.000 1.073 261 N CA -2.242 50.677 53.050 -0.218 0.000 0.885 261 N CB 2.491 40.954 38.487 -0.040 0.000 1.421 261 N HN 0.009 nan 8.380 nan 0.000 0.503 262 P HA 0.048 nan 4.420 nan 0.000 0.228 262 P C 0.537 177.954 177.300 0.194 0.000 1.151 262 P CA 0.935 63.865 63.100 -0.283 0.000 0.770 262 P CB 0.290 31.861 31.700 -0.215 0.000 0.786 263 L N -2.827 118.500 121.223 0.173 0.000 2.640 263 L HA 0.190 4.538 4.340 0.013 0.000 0.230 263 L C 0.148 177.115 176.870 0.161 0.000 1.123 263 L CA -0.007 54.933 54.840 0.167 0.000 0.900 263 L CB 0.487 42.592 42.059 0.077 0.000 1.146 263 L HN -0.302 nan 8.230 nan 0.000 0.484 264 V N -0.201 119.855 119.914 0.236 0.000 2.488 264 V HA 0.237 4.364 4.120 0.013 0.000 0.293 264 V C -0.303 175.773 176.094 -0.031 0.000 1.027 264 V CA -0.376 61.972 62.300 0.080 0.000 0.862 264 V CB 1.789 33.650 31.823 0.064 0.000 1.008 264 V HN 0.031 nan 8.190 nan 0.000 0.428 265 T N 7.069 121.333 114.554 -0.482 0.000 2.771 265 T HA 0.427 4.785 4.350 0.013 0.000 0.291 265 T C -2.383 172.087 174.700 -0.384 0.000 0.954 265 T CA -0.991 60.527 62.100 -0.971 0.000 1.045 265 T CB 1.371 69.485 68.868 -1.256 0.000 0.917 265 T HN 0.391 nan 8.240 nan 0.000 0.484 266 P HA 0.250 nan 4.420 nan 0.000 0.271 266 P C 0.308 177.576 177.300 -0.054 0.000 1.216 266 P CA -0.356 62.707 63.100 -0.062 0.000 0.776 266 P CB 0.481 32.195 31.700 0.023 0.000 0.881 267 A N 2.141 124.955 122.820 -0.009 0.000 2.216 267 A HA -0.072 4.256 4.320 0.013 0.000 0.214 267 A C 1.513 179.141 177.584 0.073 0.000 1.160 267 A CA 1.349 53.398 52.037 0.020 0.000 0.725 267 A CB -0.948 18.069 19.000 0.028 0.000 0.784 267 A HN 0.544 nan 8.150 nan 0.000 0.472 268 S N -0.718 115.036 115.700 0.091 0.000 2.577 268 S HA 0.272 4.750 4.470 0.013 0.000 0.219 268 S C 0.470 175.197 174.600 0.212 0.000 0.962 268 S CA -0.449 57.842 58.200 0.152 0.000 0.921 268 S CB -0.607 62.704 63.200 0.186 0.000 0.789 268 S HN 0.517 nan 8.310 nan 0.000 0.497 269 I N 2.911 123.545 120.570 0.107 0.000 2.742 269 I HA 0.109 4.287 4.170 0.013 0.000 0.287 269 I C -1.233 174.932 176.117 0.080 0.000 1.186 269 I CA 0.309 61.644 61.300 0.059 0.000 1.417 269 I CB 0.296 38.292 38.000 -0.007 0.000 1.377 269 I HN 0.043 nan 8.210 nan 0.000 0.556 270 V N 7.347 127.313 119.914 0.088 0.000 2.851 270 V HA 0.399 4.527 4.120 0.013 0.000 0.307 270 V C -2.299 173.707 176.094 -0.147 0.000 1.129 270 V CA -1.334 60.943 62.300 -0.038 0.000 0.932 270 V CB 1.657 33.519 31.823 0.064 0.000 1.024 270 V HN 0.651 nan 8.190 nan 0.000 0.426 271 P HA 0.284 nan 4.420 nan 0.000 0.272 271 P C -0.502 176.569 177.300 -0.382 0.000 1.240 271 P CA -0.411 62.425 63.100 -0.439 0.000 0.791 271 P CB 0.464 31.773 31.700 -0.651 0.000 0.978 272 E N 0.843 120.705 120.200 -0.564 0.000 2.442 272 E HA -0.095 4.263 4.350 0.013 0.000 0.262 272 E C 1.146 177.288 176.600 -0.764 0.000 1.004 272 E CA 0.136 56.058 56.400 -0.798 0.000 0.928 272 E CB -0.096 28.768 29.700 -1.394 0.000 0.937 272 E HN 0.561 nan 8.360 nan 0.000 0.446 273 W N 4.000 124.983 121.300 -0.528 0.000 2.325 273 W HA -0.338 4.331 4.660 0.014 0.000 0.299 273 W C 0.954 177.308 176.519 -0.275 0.000 1.215 273 W CA 1.329 58.482 57.345 -0.321 0.000 1.244 273 W CB -0.828 28.543 29.460 -0.149 0.000 1.140 273 W HN 0.751 nan 8.180 nan 0.000 0.523 274 Y N -0.117 119.478 120.300 -1.175 0.000 2.616 274 Y HA 0.209 4.766 4.550 0.012 0.000 0.296 274 Y C 2.153 177.831 175.900 -0.370 0.000 1.154 274 Y CA 0.549 58.045 58.100 -1.008 0.000 1.325 274 Y CB -1.363 36.088 38.460 -1.683 0.000 1.007 274 Y HN -0.055 nan 8.280 nan 0.000 0.542 275 L N -0.502 120.461 121.223 -0.433 0.000 2.556 275 L HA 0.097 4.445 4.340 0.013 0.000 0.226 275 L C 2.039 178.873 176.870 -0.059 0.000 1.089 275 L CA 0.047 54.822 54.840 -0.109 0.000 0.864 275 L CB -0.203 41.710 42.059 -0.244 0.000 1.067 275 L HN 0.253 nan 8.230 nan 0.000 0.477 276 L N 0.830 121.950 121.223 -0.171 0.000 2.010 276 L HA -0.248 4.100 4.340 0.013 0.000 0.219 276 L C -0.205 176.556 176.870 -0.180 0.000 1.077 276 L CA 2.105 56.871 54.840 -0.124 0.000 0.773 276 L CB -1.832 40.150 42.059 -0.129 0.000 0.892 276 L HN 0.228 nan 8.230 nan 0.000 0.436 277 P HA -0.193 nan 4.420 nan 0.000 0.216 277 P C 1.474 178.423 177.300 -0.586 0.000 1.153 277 P CA 1.650 64.296 63.100 -0.755 0.000 0.858 277 P CB -0.063 30.740 31.700 -1.495 0.000 0.789 278 F N -3.038 116.852 119.950 -0.099 0.000 2.206 278 F HA -0.125 4.410 4.527 0.013 0.000 0.298 278 F C 2.486 178.257 175.800 -0.048 0.000 1.090 278 F CA 0.725 58.687 58.000 -0.064 0.000 1.323 278 F CB -1.175 37.821 39.000 -0.007 0.000 1.028 278 F HN -0.108 nan 8.300 nan 0.000 0.492 279 Y N 1.351 121.627 120.300 -0.040 0.000 2.145 279 Y HA -0.233 4.324 4.550 0.013 0.000 0.286 279 Y C 2.367 178.208 175.900 -0.098 0.000 1.145 279 Y CA 1.041 59.092 58.100 -0.080 0.000 1.148 279 Y CB -0.855 37.543 38.460 -0.103 0.000 0.981 279 Y HN -0.016 nan 8.280 nan 0.000 0.507 280 A N 0.702 123.462 122.820 -0.100 0.000 1.908 280 A HA -0.213 4.115 4.320 0.013 0.000 0.218 280 A C 2.356 179.832 177.584 -0.181 0.000 1.181 280 A CA 2.196 54.108 52.037 -0.210 0.000 0.627 280 A CB -1.254 17.636 19.000 -0.184 0.000 0.818 280 A HN 0.601 nan 8.150 nan 0.000 0.445 281 I N -0.859 119.628 120.570 -0.137 0.000 2.286 281 I HA -0.241 3.936 4.170 0.013 0.000 0.248 281 I C 2.504 178.590 176.117 -0.051 0.000 1.115 281 I CA 1.441 62.701 61.300 -0.067 0.000 1.392 281 I CB -0.258 37.714 38.000 -0.047 0.000 1.065 281 I HN 0.456 nan 8.210 nan 0.000 0.418 282 L N 0.687 121.855 121.223 -0.091 0.000 2.056 282 L HA -0.179 4.168 4.340 0.013 0.000 0.207 282 L C 2.691 179.473 176.870 -0.148 0.000 1.078 282 L CA 1.561 56.333 54.840 -0.114 0.000 0.749 282 L CB -0.300 41.677 42.059 -0.137 0.000 0.901 282 L HN 0.033 nan 8.230 nan 0.000 0.433 283 R N -0.888 119.468 120.500 -0.240 0.000 2.152 283 R HA -0.082 4.265 4.340 0.013 0.000 0.232 283 R C 2.126 178.346 176.300 -0.133 0.000 1.117 283 R CA 1.306 57.260 56.100 -0.242 0.000 0.981 283 R CB -0.128 29.938 30.300 -0.391 0.000 0.870 283 R HN 0.363 nan 8.270 nan 0.000 0.451 284 S N 0.057 115.697 115.700 -0.099 0.000 2.555 284 S HA 0.053 4.531 4.470 0.013 0.000 0.230 284 S C 0.373 174.962 174.600 -0.019 0.000 0.978 284 S CA 0.516 58.691 58.200 -0.041 0.000 0.934 284 S CB 0.153 63.346 63.200 -0.011 0.000 0.766 284 S HN 0.118 nan 8.310 nan 0.000 0.533 285 I N 2.804 123.355 120.570 -0.031 0.000 2.354 285 I HA 0.268 4.445 4.170 0.013 0.000 0.286 285 I C -1.925 174.173 176.117 -0.032 0.000 1.007 285 I CA -2.722 58.566 61.300 -0.020 0.000 1.167 285 I CB 1.019 39.008 38.000 -0.017 0.000 1.320 285 I HN -0.115 nan 8.210 nan 0.000 0.458 286 P HA -0.037 nan 4.420 nan 0.000 0.244 286 P C 0.004 177.290 177.300 -0.023 0.000 1.211 286 P CA 0.503 63.589 63.100 -0.024 0.000 0.760 286 P CB 0.291 31.981 31.700 -0.017 0.000 0.961 287 D N -0.222 120.164 120.400 -0.024 0.000 2.192 287 D HA 0.137 4.785 4.640 0.013 0.000 0.246 287 D C 1.344 177.626 176.300 -0.029 0.000 1.042 287 D CA -0.784 53.203 54.000 -0.022 0.000 0.847 287 D CB 1.692 42.481 40.800 -0.019 0.000 1.186 287 D HN -0.311 nan 8.370 nan 0.000 0.461 288 K N 2.807 123.190 120.400 -0.027 0.000 1.991 288 K HA -0.167 4.161 4.320 0.013 0.000 0.212 288 K C 1.762 178.339 176.600 -0.038 0.000 1.049 288 K CA 1.199 57.466 56.287 -0.032 0.000 0.932 288 K CB -0.174 32.312 32.500 -0.023 0.000 0.717 288 K HN 0.509 nan 8.250 nan 0.000 0.441 289 L N 1.538 122.743 121.223 -0.030 0.000 2.017 289 L HA -0.127 4.221 4.340 0.013 0.000 0.208 289 L C 2.061 178.920 176.870 -0.019 0.000 1.073 289 L CA 1.524 56.349 54.840 -0.024 0.000 0.745 289 L CB -0.371 41.676 42.059 -0.021 0.000 0.894 289 L HN 0.273 nan 8.230 nan 0.000 0.432 290 L N -0.665 120.546 121.223 -0.019 0.000 2.131 290 L HA -0.132 4.216 4.340 0.013 0.000 0.210 290 L C 2.546 179.402 176.870 -0.024 0.000 1.092 290 L CA 1.119 55.950 54.840 -0.016 0.000 0.759 290 L CB -1.562 40.487 42.059 -0.017 0.000 0.903 290 L HN 0.502 nan 8.230 nan 0.000 0.435 291 G N 0.450 109.226 108.800 -0.040 0.000 2.446 291 G HA2 -0.258 3.710 3.960 0.013 0.000 0.217 291 G HA3 -0.258 3.710 3.960 0.013 0.000 0.217 291 G C 1.659 176.504 174.900 -0.091 0.000 1.168 291 G CA 1.316 46.380 45.100 -0.060 0.000 0.771 291 G HN 0.359 nan 8.290 nan 0.000 0.551 292 V N -0.959 118.887 119.914 -0.114 0.000 2.591 292 V HA 0.104 4.232 4.120 0.013 0.000 0.249 292 V C 2.577 178.608 176.094 -0.106 0.000 1.053 292 V CA 1.168 63.340 62.300 -0.214 0.000 1.068 292 V CB -0.376 31.303 31.823 -0.240 0.000 0.689 292 V HN 0.369 nan 8.190 nan 0.000 0.462 293 I N 1.240 121.821 120.570 0.019 0.000 2.202 293 I HA -0.193 3.984 4.170 0.013 0.000 0.242 293 I C 2.754 178.939 176.117 0.114 0.000 1.091 293 I CA 2.137 63.504 61.300 0.111 0.000 1.368 293 I CB -0.690 37.354 38.000 0.074 0.000 1.058 293 I HN 0.328 nan 8.210 nan 0.000 0.410 294 T N 0.805 115.393 114.554 0.057 0.000 2.746 294 T HA -0.251 4.106 4.350 0.013 0.000 0.267 294 T C 1.869 176.710 174.700 0.234 0.000 1.039 294 T CA 1.584 63.743 62.100 0.099 0.000 1.142 294 T CB -0.251 68.647 68.868 0.051 0.000 0.866 294 T HN 0.345 nan 8.240 nan 0.000 0.444 295 M N 0.101 119.751 119.600 0.082 0.000 2.067 295 M HA -0.071 4.417 4.480 0.013 0.000 0.260 295 M C 1.869 178.226 176.300 0.094 0.000 1.069 295 M CA 1.844 57.169 55.300 0.040 0.000 1.117 295 M CB -0.333 32.167 32.600 -0.167 0.000 1.334 295 M HN 0.257 nan 8.290 nan 0.000 0.407 296 F N 0.209 120.202 119.950 0.073 0.000 2.171 296 F HA -0.185 4.349 4.527 0.013 0.000 0.300 296 F C 2.544 178.417 175.800 0.121 0.000 1.090 296 F CA 0.648 58.676 58.000 0.046 0.000 1.293 296 F CB -0.412 38.604 39.000 0.027 0.000 1.013 296 F HN 0.324 nan 8.300 nan 0.000 0.486 297 A N 0.214 123.266 122.820 0.387 0.000 1.902 297 A HA -0.153 4.175 4.320 0.013 0.000 0.217 297 A C 2.327 180.230 177.584 0.532 0.000 1.181 297 A CA 1.558 53.841 52.037 0.410 0.000 0.623 297 A CB -1.171 18.044 19.000 0.358 0.000 0.818 297 A HN 0.322 nan 8.150 nan 0.000 0.443 298 A N -0.542 122.605 122.820 0.545 0.000 2.076 298 A HA -0.076 4.252 4.320 0.013 0.000 0.220 298 A C 2.049 179.839 177.584 0.342 0.000 1.160 298 A CA 1.594 53.762 52.037 0.218 0.000 0.653 298 A CB -0.494 18.491 19.000 -0.026 0.000 0.801 298 A HN 0.542 nan 8.150 nan 0.000 0.455 299 I N -1.139 119.600 120.570 0.282 0.000 2.556 299 I HA -0.080 4.098 4.170 0.013 0.000 0.251 299 I C 2.089 178.301 176.117 0.159 0.000 1.105 299 I CA 0.528 61.966 61.300 0.230 0.000 1.436 299 I CB -0.159 37.910 38.000 0.115 0.000 1.139 299 I HN 0.237 nan 8.210 nan 0.000 0.438 300 L N 0.048 121.365 121.223 0.157 0.000 2.201 300 L HA -0.157 4.191 4.340 0.013 0.000 0.212 300 L C 2.543 179.455 176.870 0.070 0.000 1.105 300 L CA 0.582 55.485 54.840 0.105 0.000 0.775 300 L CB -0.484 41.646 42.059 0.118 0.000 0.913 300 L HN 0.133 nan 8.230 nan 0.000 0.440 301 V N 0.289 120.251 119.914 0.079 0.000 2.688 301 V HA -0.257 3.871 4.120 0.013 0.000 0.256 301 V C 2.293 178.167 176.094 -0.368 0.000 1.084 301 V CA 1.317 63.583 62.300 -0.057 0.000 1.103 301 V CB -0.084 31.762 31.823 0.038 0.000 0.688 301 V HN 0.288 nan 8.190 nan 0.000 0.480 302 L N -0.609 120.413 121.223 -0.336 0.000 2.265 302 L HA -0.103 4.244 4.340 0.013 0.000 0.215 302 L C 2.112 179.035 176.870 0.088 0.000 1.117 302 L CA 1.719 56.405 54.840 -0.257 0.000 0.782 302 L CB -0.815 41.198 42.059 -0.076 0.000 0.914 302 L HN 0.308 nan 8.230 nan 0.000 0.441 303 L N -2.226 119.049 121.223 0.086 0.000 2.291 303 L HA -0.101 4.247 4.340 0.013 0.000 0.214 303 L C 2.279 179.286 176.870 0.228 0.000 1.120 303 L CA 0.128 55.094 54.840 0.211 0.000 0.799 303 L CB -0.458 41.697 42.059 0.159 0.000 0.925 303 L HN 0.047 nan 8.230 nan 0.000 0.446 304 V N -0.262 119.726 119.914 0.124 0.000 2.515 304 V HA -0.245 3.883 4.120 0.013 0.000 0.250 304 V C 2.419 178.563 176.094 0.084 0.000 1.058 304 V CA 0.962 63.367 62.300 0.176 0.000 1.064 304 V CB -0.255 31.617 31.823 0.081 0.000 0.675 304 V HN 0.275 nan 8.190 nan 0.000 0.461 305 L N 0.772 121.927 121.223 -0.114 0.000 2.103 305 L HA -0.151 4.197 4.340 0.013 0.000 0.215 305 L C -0.283 176.408 176.870 -0.299 0.000 1.080 305 L CA 2.452 57.091 54.840 -0.336 0.000 0.764 305 L CB -1.706 39.890 42.059 -0.771 0.000 0.890 305 L HN 0.313 nan 8.230 nan 0.000 0.435 306 P HA -0.057 nan 4.420 nan 0.000 0.237 306 P C 0.946 177.835 177.300 -0.685 0.000 1.178 306 P CA 1.216 64.049 63.100 -0.445 0.000 0.766 306 P CB -0.009 31.275 31.700 -0.694 0.000 0.876 307 F N -1.651 118.308 119.950 0.015 0.000 2.653 307 F HA 0.059 4.594 4.527 0.013 0.000 0.288 307 F C 2.177 177.971 175.800 -0.011 0.000 1.121 307 F CA 0.870 58.872 58.000 0.004 0.000 1.384 307 F CB -1.101 37.904 39.000 0.007 0.000 1.115 307 F HN -0.129 nan 8.300 nan 0.000 0.599 308 T N -3.216 111.384 114.554 0.077 0.000 3.054 308 T HA -0.044 4.314 4.350 0.013 0.000 0.259 308 T C 0.654 175.331 174.700 -0.038 0.000 1.092 308 T CA 0.233 62.343 62.100 0.017 0.000 1.121 308 T CB -0.352 68.511 68.868 -0.009 0.000 0.912 308 T HN -0.024 nan 8.240 nan 0.000 0.489 309 D N 1.890 122.263 120.400 -0.045 0.000 2.383 309 D HA 0.111 4.759 4.640 0.013 0.000 0.245 309 D C 1.033 177.316 176.300 -0.028 0.000 1.263 309 D CA -0.482 53.496 54.000 -0.036 0.000 0.936 309 D CB 0.546 41.376 40.800 0.050 0.000 1.053 309 D HN 0.076 nan 8.370 nan 0.000 0.507 310 R N 2.106 122.591 120.500 -0.025 0.000 2.313 310 R HA 0.037 4.384 4.340 0.013 0.000 0.199 310 R C 0.871 177.164 176.300 -0.010 0.000 0.958 310 R CA -0.125 55.967 56.100 -0.013 0.000 1.047 310 R CB -0.607 29.688 30.300 -0.008 0.000 0.955 310 R HN 0.283 nan 8.270 nan 0.000 0.481 311 S N 0.486 116.181 115.700 -0.010 0.000 2.563 311 S HA -0.003 4.474 4.470 0.013 0.000 0.284 311 S C 1.245 175.839 174.600 -0.011 0.000 1.331 311 S CA -0.187 58.020 58.200 0.011 0.000 1.047 311 S CB 1.054 64.267 63.200 0.021 0.000 0.859 311 S HN 0.042 nan 8.310 nan 0.000 0.514 312 V N 4.865 124.781 119.914 0.003 0.000 3.608 312 V HA 0.206 4.334 4.120 0.013 0.000 0.269 312 V C 0.366 176.429 176.094 -0.052 0.000 1.245 312 V CA 1.004 63.288 62.300 -0.027 0.000 1.138 312 V CB 0.297 32.109 31.823 -0.019 0.000 0.841 312 V HN 0.706 nan 8.190 nan 0.000 0.451 313 V N -0.883 119.004 119.914 -0.044 0.000 2.914 313 V HA 0.626 4.754 4.120 0.013 0.000 0.314 313 V C -0.371 175.690 176.094 -0.055 0.000 1.084 313 V CA -1.066 61.201 62.300 -0.055 0.000 0.963 313 V CB 1.891 33.675 31.823 -0.064 0.000 1.025 313 V HN 0.251 nan 8.190 nan 0.000 0.432 314 R N 2.268 122.727 120.500 -0.069 0.000 2.368 314 R HA 0.679 5.026 4.340 0.013 0.000 0.302 314 R C 0.259 176.508 176.300 -0.085 0.000 1.002 314 R CA 0.760 56.791 56.100 -0.114 0.000 0.929 314 R CB 0.991 31.211 30.300 -0.133 0.000 1.073 314 R HN 2.152 nan 8.270 nan 0.000 0.464 315 G N 2.616 111.328 108.800 -0.146 0.000 2.699 315 G HA2 -0.219 3.748 3.960 0.013 0.000 0.686 315 G HA3 -0.219 3.748 3.960 0.013 0.000 0.686 315 G C -0.393 174.328 174.900 -0.298 0.000 1.301 315 G CA -0.525 44.472 45.100 -0.171 0.000 0.816 315 G HN 0.672 nan 8.290 nan 0.000 0.595 316 N N -0.390 117.922 118.700 -0.646 0.000 2.236 316 N HA 0.075 4.822 4.740 0.013 0.000 0.196 316 N C 2.301 177.556 175.510 -0.425 0.000 1.114 316 N CA 1.108 53.731 53.050 -0.710 0.000 0.859 316 N CB 0.081 37.698 38.487 -1.450 0.000 0.982 316 N HN 0.664 nan 8.380 nan 0.000 0.493 317 T N -0.596 113.751 114.554 -0.344 0.000 2.737 317 T HA -0.112 4.246 4.350 0.013 0.000 0.269 317 T C 1.037 175.494 174.700 -0.405 0.000 1.040 317 T CA 1.212 63.089 62.100 -0.373 0.000 1.142 317 T CB -0.307 68.164 68.868 -0.662 0.000 0.861 317 T HN 0.302 nan 8.240 nan 0.000 0.456 318 F N 0.884 120.902 119.950 0.113 0.000 2.735 318 F HA 0.380 4.913 4.527 0.011 0.000 0.304 318 F C 0.390 176.319 175.800 0.215 0.000 1.119 318 F CA -0.863 57.240 58.000 0.172 0.000 1.280 318 F CB 0.425 39.538 39.000 0.189 0.000 0.994 318 F HN -0.183 nan 8.300 nan 0.000 0.520 319 K N 0.829 121.366 120.400 0.229 0.000 2.425 319 K HA 0.365 4.693 4.320 0.013 0.000 0.259 319 K C 0.578 177.247 176.600 0.116 0.000 0.978 319 K CA -0.345 56.036 56.287 0.156 0.000 0.883 319 K CB 2.734 35.299 32.500 0.109 0.000 1.110 319 K HN -0.067 nan 8.250 nan 0.000 0.436 320 V N 2.965 122.934 119.914 0.092 0.000 2.270 320 V HA -0.250 3.878 4.120 0.013 0.000 0.245 320 V C 1.890 178.070 176.094 0.143 0.000 1.043 320 V CA 1.637 64.001 62.300 0.105 0.000 1.014 320 V CB -0.372 31.481 31.823 0.049 0.000 0.645 320 V HN 0.649 nan 8.190 nan 0.000 0.447 321 L N -0.085 121.213 121.223 0.125 0.000 2.201 321 L HA -0.109 4.239 4.340 0.013 0.000 0.212 321 L C 2.531 179.636 176.870 0.390 0.000 1.105 321 L CA 1.615 56.596 54.840 0.236 0.000 0.775 321 L CB -0.556 41.629 42.059 0.211 0.000 0.913 321 L HN 0.234 nan 8.230 nan 0.000 0.440 322 S N -0.723 115.128 115.700 0.252 0.000 2.362 322 S HA -0.125 4.353 4.470 0.013 0.000 0.221 322 S C 1.917 176.669 174.600 0.254 0.000 1.032 322 S CA 0.893 59.234 58.200 0.236 0.000 0.973 322 S CB -0.072 63.166 63.200 0.063 0.000 0.849 322 S HN 0.326 nan 8.310 nan 0.000 0.465 323 K N 0.663 121.180 120.400 0.196 0.000 2.113 323 K HA -0.128 4.199 4.320 0.013 0.000 0.208 323 K C 1.757 178.658 176.600 0.502 0.000 1.047 323 K CA 1.511 57.983 56.287 0.308 0.000 0.928 323 K CB -0.325 32.375 32.500 0.333 0.000 0.716 323 K HN 0.323 nan 8.250 nan 0.000 0.446 324 F N 0.535 120.629 119.950 0.241 0.000 2.031 324 F HA -0.191 4.342 4.527 0.010 0.000 0.295 324 F C 1.752 177.605 175.800 0.089 0.000 1.133 324 F CA 1.515 59.579 58.000 0.107 0.000 1.188 324 F CB -0.327 38.572 39.000 -0.169 0.000 0.974 324 F HN -0.102 nan 8.300 nan 0.000 0.473 325 F N -0.723 119.452 119.950 0.375 0.000 2.373 325 F HA -0.184 4.352 4.527 0.015 0.000 0.300 325 F C 2.083 177.912 175.800 0.047 0.000 1.080 325 F CA 0.993 59.123 58.000 0.216 0.000 1.417 325 F CB -0.671 38.530 39.000 0.335 0.000 1.070 325 F HN 0.137 nan 8.300 nan 0.000 0.546 326 F N 0.100 120.079 119.950 0.049 0.000 2.060 326 F HA -0.183 4.351 4.527 0.011 0.000 0.295 326 F C 1.972 177.538 175.800 -0.390 0.000 1.120 326 F CA 1.502 59.355 58.000 -0.246 0.000 1.205 326 F CB -0.912 37.902 39.000 -0.310 0.000 0.986 326 F HN -0.132 nan 8.300 nan 0.000 0.470 327 F N 0.487 120.382 119.950 -0.091 0.000 2.216 327 F HA -0.234 4.303 4.527 0.018 0.000 0.300 327 F C 2.352 178.000 175.800 -0.253 0.000 1.085 327 F CA 0.757 58.605 58.000 -0.252 0.000 1.326 327 F CB -0.630 38.379 39.000 0.015 0.000 1.027 327 F HN 0.006 nan 8.300 nan 0.000 0.497 328 I N -0.741 119.747 120.570 -0.136 0.000 2.286 328 I HA -0.320 3.858 4.170 0.013 0.000 0.248 328 I C 2.399 178.422 176.117 -0.157 0.000 1.115 328 I CA 1.617 62.847 61.300 -0.117 0.000 1.392 328 I CB -1.208 36.741 38.000 -0.084 0.000 1.065 328 I HN 0.161 nan 8.210 nan 0.000 0.418 329 F N 1.584 121.214 119.950 -0.533 0.000 2.113 329 F HA -0.155 4.379 4.527 0.012 0.000 0.297 329 F C 2.432 177.873 175.800 -0.597 0.000 1.103 329 F CA 1.368 58.932 58.000 -0.727 0.000 1.248 329 F CB -0.360 37.786 39.000 -1.424 0.000 0.999 329 F HN -0.221 nan 8.300 nan 0.000 0.475 330 V N 0.481 119.963 119.914 -0.719 0.000 2.231 330 V HA -0.357 3.770 4.120 0.013 0.000 0.248 330 V C 2.307 178.045 176.094 -0.594 0.000 1.054 330 V CA 2.469 64.307 62.300 -0.770 0.000 1.015 330 V CB -1.065 30.191 31.823 -0.945 0.000 0.638 330 V HN 0.350 nan 8.190 nan 0.000 0.444 331 F N 0.349 120.167 119.950 -0.219 0.000 2.171 331 F HA -0.166 4.368 4.527 0.012 0.000 0.300 331 F C 2.507 178.198 175.800 -0.182 0.000 1.090 331 F CA 1.818 59.727 58.000 -0.152 0.000 1.293 331 F CB -0.554 38.382 39.000 -0.106 0.000 1.013 331 F HN 0.201 nan 8.300 nan 0.000 0.486 332 N N 0.398 119.041 118.700 -0.095 0.000 2.104 332 N HA -0.270 4.478 4.740 0.013 0.000 0.190 332 N C 2.071 177.460 175.510 -0.202 0.000 1.024 332 N CA 1.339 54.311 53.050 -0.130 0.000 0.853 332 N CB -0.347 38.040 38.487 -0.168 0.000 1.008 332 N HN 0.304 nan 8.380 nan 0.000 0.424 333 F N 1.616 121.258 119.950 -0.514 0.000 2.134 333 F HA -0.177 4.357 4.527 0.012 0.000 0.299 333 F C 2.213 177.807 175.800 -0.344 0.000 1.097 333 F CA 1.106 58.802 58.000 -0.507 0.000 1.264 333 F CB -0.088 38.488 39.000 -0.708 0.000 1.001 333 F HN -0.145 nan 8.300 nan 0.000 0.479 334 V N 0.527 120.306 119.914 -0.225 0.000 2.358 334 V HA -0.290 3.837 4.120 0.013 0.000 0.246 334 V C 2.402 178.373 176.094 -0.205 0.000 1.047 334 V CA 1.534 63.715 62.300 -0.198 0.000 1.035 334 V CB -0.903 30.901 31.823 -0.031 0.000 0.658 334 V HN 0.419 nan 8.190 nan 0.000 0.452 335 L N -0.323 120.813 121.223 -0.145 0.000 2.083 335 L HA -0.145 4.203 4.340 0.013 0.000 0.209 335 L C 2.407 179.165 176.870 -0.187 0.000 1.083 335 L CA 2.043 56.809 54.840 -0.123 0.000 0.752 335 L CB -0.598 41.422 42.059 -0.065 0.000 0.899 335 L HN 0.310 nan 8.230 nan 0.000 0.433 336 L N 0.594 121.655 121.223 -0.271 0.000 2.017 336 L HA -0.086 4.262 4.340 0.013 0.000 0.208 336 L C 2.602 179.255 176.870 -0.361 0.000 1.073 336 L CA 2.147 56.793 54.840 -0.323 0.000 0.745 336 L CB -1.461 40.328 42.059 -0.449 0.000 0.894 336 L HN 0.292 nan 8.230 nan 0.000 0.432 337 G N -1.958 106.558 108.800 -0.474 0.000 2.448 337 G HA2 -0.315 3.653 3.960 0.013 0.000 0.219 337 G HA3 -0.315 3.653 3.960 0.013 0.000 0.219 337 G C 1.502 176.268 174.900 -0.222 0.000 1.127 337 G CA 0.848 45.724 45.100 -0.374 0.000 0.766 337 G HN 0.437 nan 8.290 nan 0.000 0.552 338 Q N 0.340 120.015 119.800 -0.208 0.000 2.096 338 Q HA 0.015 4.363 4.340 0.013 0.000 0.197 338 Q C 2.425 178.299 176.000 -0.211 0.000 0.964 338 Q CA 0.785 56.481 55.803 -0.179 0.000 0.838 338 Q CB -0.308 28.337 28.738 -0.155 0.000 0.906 338 Q HN 0.340 nan 8.270 nan 0.000 0.444 339 I N 0.407 120.854 120.570 -0.205 0.000 2.264 339 I HA -0.166 4.012 4.170 0.013 0.000 0.248 339 I C 2.135 178.152 176.117 -0.166 0.000 1.111 339 I CA 1.586 62.760 61.300 -0.211 0.000 1.382 339 I CB -1.808 36.113 38.000 -0.132 0.000 1.060 339 I HN 0.401 nan 8.210 nan 0.000 0.418 340 G N 0.717 109.447 108.800 -0.116 0.000 2.440 340 G HA2 -0.193 3.775 3.960 0.013 0.000 0.218 340 G HA3 -0.193 3.775 3.960 0.013 0.000 0.218 340 G C 1.740 176.676 174.900 0.060 0.000 1.154 340 G CA 0.870 45.989 45.100 0.033 0.000 0.767 340 G HN 0.505 nan 8.290 nan 0.000 0.552 341 A N -0.843 121.933 122.820 -0.073 0.000 2.167 341 A HA 0.266 4.594 4.320 0.013 0.000 0.214 341 A C 1.416 178.881 177.584 -0.198 0.000 1.151 341 A CA 0.524 52.493 52.037 -0.114 0.000 0.735 341 A CB -0.459 18.465 19.000 -0.126 0.000 0.802 341 A HN 0.387 nan 8.150 nan 0.000 0.467 342 C N -0.639 118.513 119.300 -0.246 0.000 2.574 342 C HA 0.446 4.913 4.460 0.013 0.000 0.335 342 C C 0.862 175.714 174.990 -0.230 0.000 1.493 342 C CA -0.926 57.881 59.018 -0.351 0.000 2.217 342 C CB -0.087 27.269 27.740 -0.640 0.000 2.056 342 C HN 0.599 nan 8.230 nan 0.000 0.607 343 H N -0.802 118.284 119.070 0.027 0.000 2.500 343 H HA 0.294 4.858 4.556 0.013 0.000 0.351 343 H C -0.457 174.948 175.328 0.129 0.000 1.281 343 H CA -0.181 55.925 56.048 0.096 0.000 1.368 343 H CB 0.658 30.493 29.762 0.122 0.000 1.616 343 H HN 0.287 nan 8.280 nan 0.000 0.591 344 V N 2.289 122.347 119.914 0.239 0.000 2.162 344 V HA 0.118 4.246 4.120 0.013 0.000 0.255 344 V C -0.033 176.138 176.094 0.128 0.000 1.304 344 V CA 0.186 62.567 62.300 0.134 0.000 1.198 344 V CB -0.941 30.919 31.823 0.062 0.000 1.333 344 V HN 0.566 nan 8.190 nan 0.000 0.493 345 E N 1.845 122.150 120.200 0.175 0.000 2.263 345 E HA 0.438 4.796 4.350 0.013 0.000 0.268 345 E C 0.603 177.163 176.600 -0.066 0.000 0.884 345 E CA -0.677 55.756 56.400 0.056 0.000 0.766 345 E CB 2.646 32.381 29.700 0.058 0.000 1.196 345 E HN 0.103 nan 8.360 nan 0.000 0.416 346 V N 3.414 123.283 119.914 -0.075 0.000 2.378 346 V HA -0.400 3.728 4.120 0.013 0.000 0.169 346 V C -0.479 175.536 176.094 -0.131 0.000 0.985 346 V CA 2.722 64.962 62.300 -0.100 0.000 1.533 346 V CB -1.865 29.895 31.823 -0.105 0.000 1.063 346 V HN 0.803 nan 8.190 nan 0.000 0.467 347 P HA -0.137 nan 4.420 nan 0.000 0.219 347 P C 1.491 178.733 177.300 -0.097 0.000 1.150 347 P CA 2.046 65.017 63.100 -0.214 0.000 0.814 347 P CB -0.170 31.339 31.700 -0.318 0.000 0.787 348 Y N -0.065 120.235 120.300 -0.000 0.000 2.242 348 Y HA -0.126 4.432 4.550 0.013 0.000 0.291 348 Y C 2.667 178.559 175.900 -0.014 0.000 1.137 348 Y CA 0.025 58.121 58.100 -0.006 0.000 1.181 348 Y CB -0.974 37.487 38.460 0.002 0.000 0.989 348 Y HN -0.268 nan 8.280 nan 0.000 0.527 349 V N 0.532 120.519 119.914 0.120 0.000 2.261 349 V HA -0.322 3.805 4.120 0.013 0.000 0.246 349 V C 2.323 178.441 176.094 0.041 0.000 1.047 349 V CA 1.590 63.925 62.300 0.058 0.000 1.015 349 V CB -0.726 31.112 31.823 0.026 0.000 0.642 349 V HN 0.418 nan 8.190 nan 0.000 0.446 350 L N -0.808 120.434 121.223 0.030 0.000 2.083 350 L HA -0.207 4.141 4.340 0.013 0.000 0.209 350 L C 2.367 179.262 176.870 0.042 0.000 1.083 350 L CA 2.213 57.068 54.840 0.024 0.000 0.752 350 L CB -0.457 41.606 42.059 0.007 0.000 0.899 350 L HN 0.355 nan 8.230 nan 0.000 0.433 351 M N -0.756 118.879 119.600 0.059 0.000 2.086 351 M HA -0.161 4.327 4.480 0.013 0.000 0.261 351 M C 2.127 178.463 176.300 0.059 0.000 1.067 351 M CA 1.914 57.256 55.300 0.070 0.000 1.116 351 M CB -0.847 31.818 32.600 0.108 0.000 1.348 351 M HN 0.357 nan 8.290 nan 0.000 0.407 352 G N -0.373 108.457 108.800 0.050 0.000 2.442 352 G HA2 -0.234 3.733 3.960 0.013 0.000 0.219 352 G HA3 -0.234 3.733 3.960 0.013 0.000 0.219 352 G C 1.370 176.296 174.900 0.043 0.000 1.141 352 G CA 0.688 45.800 45.100 0.019 0.000 0.763 352 G HN 0.509 nan 8.290 nan 0.000 0.554 353 Q N -0.346 119.488 119.800 0.056 0.000 2.083 353 Q HA 0.115 4.462 4.340 0.013 0.000 0.198 353 Q C 2.579 178.661 176.000 0.137 0.000 0.969 353 Q CA 0.689 56.544 55.803 0.085 0.000 0.838 353 Q CB -0.121 28.652 28.738 0.057 0.000 0.900 353 Q HN 0.495 nan 8.270 nan 0.000 0.436 354 I N 0.719 121.356 120.570 0.113 0.000 2.226 354 I HA -0.280 3.898 4.170 0.013 0.000 0.245 354 I C 2.382 178.632 176.117 0.221 0.000 1.100 354 I CA 0.963 62.352 61.300 0.149 0.000 1.374 354 I CB -0.333 37.725 38.000 0.095 0.000 1.057 354 I HN 0.183 nan 8.210 nan 0.000 0.413 355 A N 0.216 123.127 122.820 0.151 0.000 1.902 355 A HA -0.197 4.131 4.320 0.013 0.000 0.217 355 A C 2.363 180.062 177.584 0.192 0.000 1.181 355 A CA 2.352 54.470 52.037 0.135 0.000 0.623 355 A CB -1.069 17.957 19.000 0.043 0.000 0.818 355 A HN 0.365 nan 8.150 nan 0.000 0.443 356 T N -0.639 114.031 114.554 0.192 0.000 2.684 356 T HA -0.175 4.182 4.350 0.013 0.000 0.267 356 T C 1.595 176.552 174.700 0.429 0.000 1.036 356 T CA 1.692 63.949 62.100 0.263 0.000 1.148 356 T CB -0.443 68.564 68.868 0.233 0.000 0.863 356 T HN 0.486 nan 8.240 nan 0.000 0.436 357 F N 1.703 121.809 119.950 0.261 0.000 2.069 357 F HA -0.123 4.412 4.527 0.012 0.000 0.298 357 F C 2.031 178.016 175.800 0.308 0.000 1.113 357 F CA 1.132 59.292 58.000 0.268 0.000 1.214 357 F CB -0.540 38.558 39.000 0.163 0.000 0.978 357 F HN 0.093 nan 8.300 nan 0.000 0.474 358 I N -0.819 119.930 120.570 0.299 0.000 2.118 358 I HA -0.394 3.784 4.170 0.013 0.000 0.241 358 I C 2.353 178.573 176.117 0.171 0.000 1.070 358 I CA 2.104 63.521 61.300 0.195 0.000 1.327 358 I CB -0.946 37.186 38.000 0.220 0.000 1.034 358 I HN 0.291 nan 8.210 nan 0.000 0.405 359 Y N 1.325 121.687 120.300 0.104 0.000 2.002 359 Y HA -0.384 4.173 4.550 0.013 0.000 0.268 359 Y C 2.368 178.377 175.900 0.181 0.000 1.177 359 Y CA 2.177 60.359 58.100 0.137 0.000 1.111 359 Y CB -0.642 37.836 38.460 0.029 0.000 0.952 359 Y HN -0.035 nan 8.280 nan 0.000 0.491 360 F N -0.257 119.982 119.950 0.482 0.000 2.146 360 F HA -0.143 4.392 4.527 0.013 0.000 0.298 360 F C 2.594 178.431 175.800 0.062 0.000 1.096 360 F CA 1.082 59.298 58.000 0.361 0.000 1.275 360 F CB -0.872 38.274 39.000 0.242 0.000 1.008 360 F HN 0.172 nan 8.300 nan 0.000 0.480 361 A N -0.995 121.816 122.820 -0.015 0.000 2.076 361 A HA -0.255 4.072 4.320 0.013 0.000 0.220 361 A C 1.915 179.445 177.584 -0.091 0.000 1.160 361 A CA 1.306 53.217 52.037 -0.211 0.000 0.653 361 A CB -1.267 17.389 19.000 -0.574 0.000 0.801 361 A HN 0.543 nan 8.150 nan 0.000 0.455 362 Y N -0.305 119.846 120.300 -0.248 0.000 2.133 362 Y HA -0.171 4.387 4.550 0.013 0.000 0.287 362 Y C 1.784 177.394 175.900 -0.482 0.000 1.134 362 Y CA 1.794 59.632 58.100 -0.438 0.000 1.133 362 Y CB -0.586 37.446 38.460 -0.714 0.000 0.987 362 Y HN 0.304 nan 8.280 nan 0.000 0.502 363 F N -0.592 119.160 119.950 -0.329 0.000 2.259 363 F HA -0.095 4.440 4.527 0.013 0.000 0.298 363 F C 2.021 177.683 175.800 -0.230 0.000 1.088 363 F CA 0.925 58.694 58.000 -0.386 0.000 1.358 363 F CB -0.282 38.590 39.000 -0.213 0.000 1.040 363 F HN 0.008 nan 8.300 nan 0.000 0.505 364 L N -0.918 120.338 121.223 0.056 0.000 2.253 364 L HA 0.069 4.416 4.340 0.013 0.000 0.205 364 L C 1.850 178.700 176.870 -0.033 0.000 1.078 364 L CA 0.732 55.593 54.840 0.036 0.000 0.805 364 L CB -0.168 41.944 42.059 0.089 0.000 0.963 364 L HN 0.128 nan 8.230 nan 0.000 0.459 365 I N -1.003 119.520 120.570 -0.078 0.000 3.393 365 I HA -0.033 4.145 4.170 0.013 0.000 0.250 365 I C 2.197 178.229 176.117 -0.142 0.000 1.122 365 I CA 0.198 61.450 61.300 -0.079 0.000 1.484 365 I CB 0.016 37.993 38.000 -0.038 0.000 1.468 365 I HN -0.036 nan 8.210 nan 0.000 0.461 366 I N 1.262 121.714 120.570 -0.196 0.000 2.053 366 I HA -0.335 3.843 4.170 0.013 0.000 0.236 366 I C 2.638 178.575 176.117 -0.300 0.000 1.038 366 I CA 1.810 62.937 61.300 -0.288 0.000 1.304 366 I CB -0.585 37.244 38.000 -0.286 0.000 1.023 366 I HN 0.032 nan 8.210 nan 0.000 0.395 367 V N 1.645 121.311 119.914 -0.414 0.000 2.231 367 V HA -0.239 3.888 4.120 0.013 0.000 0.250 367 V C -0.177 175.798 176.094 -0.197 0.000 1.058 367 V CA 2.753 64.836 62.300 -0.363 0.000 1.022 367 V CB -2.281 29.223 31.823 -0.532 0.000 0.640 367 V HN 0.395 nan 8.190 nan 0.000 0.445 368 P HA -0.092 nan 4.420 nan 0.000 0.215 368 P C 1.919 179.176 177.300 -0.071 0.000 1.157 368 P CA 1.577 64.625 63.100 -0.087 0.000 0.863 368 P CB -0.126 31.538 31.700 -0.060 0.000 0.787 369 V N 0.805 120.668 119.914 -0.086 0.000 2.255 369 V HA -0.226 3.902 4.120 0.013 0.000 0.247 369 V C 2.770 178.824 176.094 -0.066 0.000 1.051 369 V CA 1.666 63.925 62.300 -0.068 0.000 1.018 369 V CB -1.152 30.624 31.823 -0.078 0.000 0.641 369 V HN -0.039 nan 8.190 nan 0.000 0.445 370 I N 1.283 121.794 120.570 -0.099 0.000 2.127 370 I HA -0.218 3.960 4.170 0.013 0.000 0.241 370 I C 2.814 178.920 176.117 -0.018 0.000 1.075 370 I CA 2.345 63.609 61.300 -0.059 0.000 1.334 370 I CB -1.629 36.332 38.000 -0.064 0.000 1.040 370 I HN 0.550 nan 8.210 nan 0.000 0.405 371 S N -0.073 115.611 115.700 -0.027 0.000 2.383 371 S HA -0.187 4.291 4.470 0.013 0.000 0.229 371 S C 2.000 176.610 174.600 0.017 0.000 1.030 371 S CA 1.881 60.083 58.200 0.003 0.000 1.002 371 S CB -1.181 62.010 63.200 -0.014 0.000 0.829 371 S HN 0.447 nan 8.310 nan 0.000 0.467 372 T N 2.953 117.506 114.554 -0.001 0.000 2.708 372 T HA 0.057 4.414 4.350 0.013 0.000 0.266 372 T C 1.759 176.469 174.700 0.016 0.000 1.037 372 T CA 1.598 63.702 62.100 0.006 0.000 1.146 372 T CB -0.558 68.307 68.868 -0.005 0.000 0.865 372 T HN 0.398 nan 8.240 nan 0.000 0.435 373 I N 1.017 121.590 120.570 0.005 0.000 2.208 373 I HA -0.194 3.984 4.170 0.013 0.000 0.245 373 I C 2.648 178.765 176.117 -0.000 0.000 1.097 373 I CA 1.483 62.786 61.300 0.005 0.000 1.363 373 I CB -0.412 37.587 38.000 -0.001 0.000 1.051 373 I HN 0.346 nan 8.210 nan 0.000 0.413 374 E N 0.538 120.734 120.200 -0.005 0.000 2.153 374 E HA -0.198 4.160 4.350 0.013 0.000 0.194 374 E C 1.846 178.485 176.600 0.066 0.000 0.988 374 E CA 0.905 57.270 56.400 -0.059 0.000 0.811 374 E CB -0.130 29.547 29.700 -0.039 0.000 0.746 374 E HN 0.464 nan 8.360 nan 0.000 0.466 375 N N 0.418 119.205 118.700 0.145 0.000 2.084 375 N HA -0.126 4.622 4.740 0.013 0.000 0.190 375 N C 1.923 177.552 175.510 0.199 0.000 1.030 375 N CA 0.902 54.080 53.050 0.213 0.000 0.849 375 N CB -0.355 38.195 38.487 0.105 0.000 1.012 375 N HN 0.000 nan 8.380 nan 0.000 0.423 376 V N 1.038 121.022 119.914 0.116 0.000 2.307 376 V HA -0.152 3.976 4.120 0.013 0.000 0.245 376 V C 2.339 178.527 176.094 0.158 0.000 1.045 376 V CA 0.961 63.337 62.300 0.126 0.000 1.024 376 V CB -0.508 31.355 31.823 0.068 0.000 0.651 376 V HN 0.160 nan 8.190 nan 0.000 0.449 377 L N -0.843 120.418 121.223 0.064 0.000 2.012 377 L HA -0.158 4.190 4.340 0.013 0.000 0.210 377 L C 2.208 179.099 176.870 0.035 0.000 1.073 377 L CA 2.047 56.883 54.840 -0.007 0.000 0.748 377 L CB -0.943 41.039 42.059 -0.128 0.000 0.891 377 L HN 0.229 nan 8.230 nan 0.000 0.431 378 F N -2.067 117.930 119.950 0.078 0.000 2.161 378 F HA -0.265 4.269 4.527 0.012 0.000 0.300 378 F C 2.403 178.258 175.800 0.092 0.000 1.089 378 F CA 1.396 59.438 58.000 0.070 0.000 1.282 378 F CB -0.887 38.154 39.000 0.069 0.000 1.010 378 F HN 0.151 nan 8.300 nan 0.000 0.485 379 Y N 1.088 121.503 120.300 0.191 0.000 2.109 379 Y HA -0.162 4.396 4.550 0.013 0.000 0.281 379 Y C 2.469 178.409 175.900 0.067 0.000 1.113 379 Y CA 1.981 60.143 58.100 0.102 0.000 1.098 379 Y CB -0.823 37.680 38.460 0.073 0.000 0.996 379 Y HN 0.076 nan 8.280 nan 0.000 0.485 380 I N -1.257 119.354 120.570 0.067 0.000 2.423 380 I HA -0.094 4.084 4.170 0.013 0.000 0.254 380 I C 2.085 178.156 176.117 -0.076 0.000 1.151 380 I CA 1.809 63.074 61.300 -0.058 0.000 1.421 380 I CB -1.116 36.923 38.000 0.065 0.000 1.079 380 I HN 0.294 nan 8.210 nan 0.000 0.431 381 G N 1.969 110.757 108.800 -0.021 0.000 2.708 381 G HA2 -0.096 3.872 3.960 0.013 0.000 0.210 381 G HA3 -0.096 3.872 3.960 0.013 0.000 0.210 381 G C 1.495 176.374 174.900 -0.035 0.000 1.141 381 G CA 0.569 45.661 45.100 -0.014 0.000 0.788 381 G HN 0.744 nan 8.290 nan 0.000 0.531 382 R N -1.735 118.711 120.500 -0.089 0.000 2.471 382 R HA 0.206 4.553 4.340 0.013 0.000 0.326 382 R C -0.897 175.307 176.300 -0.159 0.000 0.875 382 R CA -0.219 55.825 56.100 -0.094 0.000 1.102 382 R CB 0.106 30.375 30.300 -0.052 0.000 1.749 382 R HN 0.033 nan 8.270 nan 0.000 0.487 383 V N 2.731 122.479 119.914 -0.276 0.000 2.383 383 V HA 0.310 4.438 4.120 0.013 0.000 0.275 383 V C -0.164 175.815 176.094 -0.192 0.000 1.036 383 V CA -0.447 61.657 62.300 -0.327 0.000 0.889 383 V CB 1.395 32.768 31.823 -0.750 0.000 0.985 383 V HN 0.290 nan 8.190 nan 0.000 0.459 384 N N 4.572 123.202 118.700 -0.118 0.000 2.644 384 N HA 0.240 4.987 4.740 0.013 0.000 0.313 384 N C 0.026 175.510 175.510 -0.043 0.000 1.863 384 N CA -0.292 52.718 53.050 -0.068 0.000 0.918 384 N CB 1.010 39.466 38.487 -0.051 0.000 1.320 384 N HN 0.601 nan 8.380 nan 0.000 0.490 385 K N 0.000 120.377 120.400 -0.038 0.000 2.780 385 K HA 0.000 4.328 4.320 0.013 0.000 0.191 385 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 385 K CB 0.000 32.511 32.500 0.018 0.000 1.064 385 K HN 0.000 nan 8.250 nan 0.000 0.543