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 2gz3_1_A DATA FIRST_RESID 2 DATA SEQUENCE GYTVAVVGAT GAVGAQMIKM LEESTLPIDK IRYLASARSA GKSLKFKDQD DATA SEQUENCE ITIEETTETA FEGVDIALFS AGSSTSAKYA PYAVKAGVVV VDNTSYFRQN DATA SEQUENCE PDVPLVVPEV NAHALDAHNG IIACPNCSTI QMMVALEPVR QKWGLDRIIV DATA SEQUENCE STYQAVSGAG MGAILETQRE LREVLNDGVK PCDLHAEILP SGGDKKHYPI DATA SEQUENCE AFNALPQIDV FTDNDYTYEE MKMTKETKKI MEDDSIAVSA TCVRIPVLSA DATA SEQUENCE HSESVYIETK EVAPIEEVKA AIAAFPGAVL EDDVAHQIYP QAINAVGSRD DATA SEQUENCE TFVGRIRKDL DAEKGIHMWV VSDNLLKGAA WNSVQIAETL HERGLVRPTA DATA SEQUENCE ELKFELK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.881 3.960 -0.132 0.000 0.244 2 G C 0.000 174.676 174.900 -0.374 0.000 0.946 2 G CA 0.000 44.885 45.100 -0.358 0.000 0.502 3 Y N 0.031 120.298 120.300 -0.055 0.000 2.387 3 Y HA 0.601 5.072 4.550 -0.132 0.000 0.330 3 Y C 1.046 176.913 175.900 -0.055 0.000 1.133 3 Y CA -0.665 57.408 58.100 -0.045 0.000 1.152 3 Y CB 1.931 40.362 38.460 -0.049 0.000 1.215 3 Y HN 0.369 nan 8.280 nan 0.000 0.466 4 T N 3.254 117.886 114.554 0.130 0.000 2.761 4 T HA 0.412 4.683 4.350 -0.132 0.000 0.296 4 T C -0.465 174.259 174.700 0.040 0.000 0.934 4 T CA -0.383 61.742 62.100 0.041 0.000 1.091 4 T CB 0.009 68.891 68.868 0.023 0.000 0.896 4 T HN 0.319 nan 8.240 nan 0.000 0.515 5 V N 3.011 122.912 119.914 -0.023 0.000 2.409 5 V HA 0.685 4.726 4.120 -0.132 0.000 0.291 5 V C 0.169 176.236 176.094 -0.045 0.000 1.020 5 V CA -1.096 61.189 62.300 -0.025 0.000 0.848 5 V CB 1.444 33.245 31.823 -0.035 0.000 0.990 5 V HN 1.040 nan 8.190 nan 0.000 0.430 6 A N 4.808 127.636 122.820 0.014 0.000 2.292 6 A HA 0.797 5.038 4.320 -0.132 0.000 0.319 6 A C -0.557 177.053 177.584 0.043 0.000 1.206 6 A CA -0.476 51.572 52.037 0.018 0.000 0.835 6 A CB 1.185 20.219 19.000 0.057 0.000 1.164 6 A HN 0.685 nan 8.150 nan 0.000 0.505 7 V N 4.053 124.003 119.914 0.060 0.000 2.328 7 V HA 0.274 4.315 4.120 -0.132 0.000 0.278 7 V C -0.148 175.911 176.094 -0.058 0.000 1.021 7 V CA -0.468 61.855 62.300 0.038 0.000 0.838 7 V CB 1.147 33.028 31.823 0.096 0.000 0.999 7 V HN 0.613 nan 8.190 nan 0.000 0.447 8 V N 3.819 123.621 119.914 -0.187 0.000 2.406 8 V HA 0.699 4.740 4.120 -0.132 0.000 0.272 8 V C 1.075 177.050 176.094 -0.200 0.000 1.043 8 V CA 0.415 62.524 62.300 -0.318 0.000 0.915 8 V CB 0.682 32.018 31.823 -0.812 0.000 0.988 8 V HN 1.201 nan 8.190 nan 0.000 0.466 9 G N 3.999 112.713 108.800 -0.144 0.000 2.303 9 G HA2 -0.062 3.819 3.960 -0.132 0.000 0.260 9 G HA3 -0.062 3.819 3.960 -0.132 0.000 0.260 9 G C 0.709 175.548 174.900 -0.102 0.000 1.106 9 G CA 0.293 45.339 45.100 -0.091 0.000 0.900 9 G HN 1.322 nan 8.290 nan 0.000 0.495 10 A N -0.306 122.427 122.820 -0.145 0.000 2.014 10 A HA 0.216 4.456 4.320 -0.132 0.000 0.218 10 A C 2.537 179.983 177.584 -0.229 0.000 1.163 10 A CA 2.498 54.383 52.037 -0.253 0.000 0.652 10 A CB -0.492 18.222 19.000 -0.477 0.000 0.808 10 A HN 1.608 nan 8.150 nan 0.000 0.449 11 T N -2.665 111.798 114.554 -0.151 0.000 3.085 11 T HA 0.299 4.570 4.350 -0.132 0.000 0.263 11 T C 1.082 175.740 174.700 -0.071 0.000 1.127 11 T CA 0.517 62.554 62.100 -0.106 0.000 1.103 11 T CB -0.316 68.509 68.868 -0.072 0.000 0.921 11 T HN 0.389 nan 8.240 nan 0.000 0.510 12 G N 0.085 108.848 108.800 -0.062 0.000 2.543 12 G HA2 0.544 4.424 3.960 -0.132 0.000 0.290 12 G HA3 0.544 4.424 3.960 -0.132 0.000 0.290 12 G C 1.227 176.110 174.900 -0.029 0.000 1.310 12 G CA -0.346 44.734 45.100 -0.034 0.000 1.025 12 G HN 0.275 nan 8.290 nan 0.000 0.502 13 A N -1.113 121.700 122.820 -0.012 0.000 1.865 13 A HA -0.037 4.204 4.320 -0.132 0.000 0.217 13 A C 2.532 180.114 177.584 -0.004 0.000 1.191 13 A CA 2.212 54.246 52.037 -0.006 0.000 0.623 13 A CB -0.810 18.193 19.000 0.006 0.000 0.826 13 A HN 0.521 nan 8.150 nan 0.000 0.444 14 V N -0.138 119.778 119.914 0.003 0.000 2.307 14 V HA -0.136 3.905 4.120 -0.132 0.000 0.245 14 V C 2.864 178.958 176.094 0.001 0.000 1.045 14 V CA 1.863 64.170 62.300 0.011 0.000 1.024 14 V CB -1.559 30.278 31.823 0.023 0.000 0.651 14 V HN 0.624 nan 8.190 nan 0.000 0.449 15 G N -0.089 108.698 108.800 -0.022 0.000 2.469 15 G HA2 -0.295 3.586 3.960 -0.132 0.000 0.219 15 G HA3 -0.295 3.586 3.960 -0.132 0.000 0.219 15 G C 1.755 176.610 174.900 -0.075 0.000 1.150 15 G CA 1.248 46.313 45.100 -0.058 0.000 0.763 15 G HN 0.624 nan 8.290 nan 0.000 0.561 16 A N -0.340 122.441 122.820 -0.064 0.000 1.933 16 A HA -0.057 4.184 4.320 -0.132 0.000 0.218 16 A C 2.400 179.974 177.584 -0.017 0.000 1.175 16 A CA 1.955 53.958 52.037 -0.058 0.000 0.628 16 A CB -0.240 18.733 19.000 -0.044 0.000 0.814 16 A HN 0.339 nan 8.150 nan 0.000 0.444 17 Q N -0.871 118.932 119.800 0.005 0.000 2.269 17 Q HA 0.083 4.344 4.340 -0.132 0.000 0.201 17 Q C 2.079 178.118 176.000 0.066 0.000 0.946 17 Q CA 0.915 56.739 55.803 0.034 0.000 0.877 17 Q CB -0.428 28.335 28.738 0.041 0.000 0.963 17 Q HN 0.771 nan 8.270 nan 0.000 0.472 18 M N -0.097 119.537 119.600 0.057 0.000 2.108 18 M HA -0.173 4.228 4.480 -0.132 0.000 0.261 18 M C 2.101 178.474 176.300 0.122 0.000 1.066 18 M CA 1.397 56.749 55.300 0.085 0.000 1.107 18 M CB -0.428 32.206 32.600 0.055 0.000 1.356 18 M HN 0.141 nan 8.290 nan 0.000 0.406 19 I N -0.021 120.606 120.570 0.095 0.000 2.127 19 I HA -0.318 3.773 4.170 -0.132 0.000 0.241 19 I C 2.557 178.769 176.117 0.158 0.000 1.075 19 I CA 1.225 62.630 61.300 0.175 0.000 1.334 19 I CB -0.541 37.508 38.000 0.083 0.000 1.040 19 I HN 0.230 nan 8.210 nan 0.000 0.405 20 K N 0.305 120.753 120.400 0.080 0.000 2.044 20 K HA -0.177 4.064 4.320 -0.132 0.000 0.210 20 K C 2.071 178.717 176.600 0.076 0.000 1.049 20 K CA 1.530 57.844 56.287 0.047 0.000 0.927 20 K CB -0.414 32.100 32.500 0.023 0.000 0.713 20 K HN 0.281 nan 8.250 nan 0.000 0.443 21 M N 0.593 120.267 119.600 0.124 0.000 2.159 21 M HA -0.089 4.312 4.480 -0.132 0.000 0.263 21 M C 2.343 178.770 176.300 0.211 0.000 1.063 21 M CA 1.290 56.701 55.300 0.185 0.000 1.110 21 M CB -0.931 31.839 32.600 0.283 0.000 1.374 21 M HN 0.078 nan 8.290 nan 0.000 0.411 22 L N -0.435 120.926 121.223 0.230 0.000 2.109 22 L HA -0.164 4.097 4.340 -0.132 0.000 0.207 22 L C 2.227 179.280 176.870 0.305 0.000 1.086 22 L CA 0.932 55.946 54.840 0.289 0.000 0.760 22 L CB -0.537 41.737 42.059 0.357 0.000 0.910 22 L HN 0.340 nan 8.230 nan 0.000 0.437 23 E N 0.235 120.546 120.200 0.185 0.000 2.209 23 E HA -0.231 4.040 4.350 -0.132 0.000 0.196 23 E C 1.151 177.754 176.600 0.005 0.000 0.993 23 E CA 1.099 57.463 56.400 -0.060 0.000 0.819 23 E CB 0.049 29.608 29.700 -0.235 0.000 0.745 23 E HN 0.537 nan 8.360 nan 0.000 0.477 24 E N 0.065 120.300 120.200 0.059 0.000 2.548 24 E HA 0.104 4.375 4.350 -0.132 0.000 0.206 24 E C -0.257 176.402 176.600 0.098 0.000 1.005 24 E CA -0.266 56.162 56.400 0.047 0.000 0.951 24 E CB 1.074 30.779 29.700 0.008 0.000 1.035 24 E HN -0.105 nan 8.360 nan 0.000 0.470 25 S N 0.269 116.056 115.700 0.146 0.000 2.610 25 S HA 0.073 4.464 4.470 -0.132 0.000 0.273 25 S C 1.449 176.133 174.600 0.139 0.000 1.274 25 S CA -0.265 58.042 58.200 0.179 0.000 1.023 25 S CB 1.019 64.334 63.200 0.191 0.000 0.962 25 S HN 0.275 nan 8.310 nan 0.000 0.523 26 T N 2.443 117.084 114.554 0.144 0.000 3.113 26 T HA 0.146 4.417 4.350 -0.132 0.000 0.263 26 T C 0.846 175.596 174.700 0.084 0.000 1.143 26 T CA 0.206 62.376 62.100 0.117 0.000 1.090 26 T CB -0.582 68.368 68.868 0.137 0.000 0.922 26 T HN 0.505 nan 8.240 nan 0.000 0.521 27 L N 3.246 124.515 121.223 0.077 0.000 2.559 27 L HA 0.196 4.457 4.340 -0.132 0.000 0.274 27 L C -1.826 175.037 176.870 -0.013 0.000 1.205 27 L CA -1.627 53.223 54.840 0.017 0.000 0.907 27 L CB 0.162 42.265 42.059 0.072 0.000 1.153 27 L HN 0.111 nan 8.230 nan 0.000 0.490 28 P HA 0.181 nan 4.420 nan 0.000 0.274 28 P C -0.665 176.586 177.300 -0.081 0.000 1.291 28 P CA 0.143 63.157 63.100 -0.142 0.000 0.815 28 P CB 0.230 31.745 31.700 -0.308 0.000 0.897 29 I N 3.368 123.929 120.570 -0.015 0.000 2.354 29 I HA 0.169 4.260 4.170 -0.132 0.000 0.286 29 I C 0.999 177.096 176.117 -0.033 0.000 1.007 29 I CA -0.271 61.026 61.300 -0.005 0.000 1.167 29 I CB 1.322 39.324 38.000 0.003 0.000 1.320 29 I HN 0.098 nan 8.210 nan 0.000 0.458 30 D N 4.028 124.398 120.400 -0.051 0.000 2.162 30 D HA 0.019 4.580 4.640 -0.132 0.000 0.205 30 D C 0.662 176.922 176.300 -0.066 0.000 0.964 30 D CA 1.375 55.343 54.000 -0.053 0.000 0.847 30 D CB 0.367 41.134 40.800 -0.055 0.000 0.988 30 D HN 0.346 nan 8.370 nan 0.000 0.480 31 K N 0.191 120.537 120.400 -0.090 0.000 2.513 31 K HA 0.380 4.621 4.320 -0.132 0.000 0.251 31 K C -1.646 174.823 176.600 -0.218 0.000 0.939 31 K CA -0.611 55.593 56.287 -0.137 0.000 0.793 31 K CB 1.497 33.938 32.500 -0.099 0.000 1.241 31 K HN -0.224 nan 8.250 nan 0.000 0.431 32 I N 3.141 123.498 120.570 -0.355 0.000 2.412 32 I HA 0.483 4.574 4.170 -0.132 0.000 0.296 32 I C -0.141 175.710 176.117 -0.444 0.000 0.987 32 I CA -0.463 60.544 61.300 -0.489 0.000 1.180 32 I CB 1.660 39.086 38.000 -0.957 0.000 1.340 32 I HN 0.427 nan 8.210 nan 0.000 0.455 33 R N 4.189 124.476 120.500 -0.355 0.000 2.686 33 R HA 0.593 4.854 4.340 -0.132 0.000 0.286 33 R C -1.678 174.522 176.300 -0.166 0.000 0.969 33 R CA -0.916 55.002 56.100 -0.304 0.000 0.898 33 R CB 2.054 32.239 30.300 -0.192 0.000 1.183 33 R HN 0.341 nan 8.270 nan 0.000 0.456 34 Y N 2.501 122.727 120.300 -0.123 0.000 2.335 34 Y HA 0.453 4.923 4.550 -0.132 0.000 0.338 34 Y C -0.460 175.353 175.900 -0.146 0.000 0.977 34 Y CA -1.186 56.846 58.100 -0.113 0.000 1.114 34 Y CB 1.224 39.642 38.460 -0.070 0.000 1.182 34 Y HN 0.272 nan 8.280 nan 0.000 0.463 35 L N 2.620 123.839 121.223 -0.008 0.000 2.362 35 L HA 0.958 5.219 4.340 -0.132 0.000 0.271 35 L C 0.068 176.864 176.870 -0.124 0.000 1.002 35 L CA -0.567 54.195 54.840 -0.129 0.000 0.818 35 L CB 1.855 43.756 42.059 -0.264 0.000 1.298 35 L HN 0.771 nan 8.230 nan 0.000 0.420 36 A N 0.522 123.269 122.820 -0.122 0.000 3.136 36 A HA 0.876 5.116 4.320 -0.132 0.000 0.299 36 A C -0.492 177.035 177.584 -0.095 0.000 1.197 36 A CA 0.220 52.198 52.037 -0.097 0.000 0.640 36 A CB 0.751 19.710 19.000 -0.068 0.000 1.440 36 A HN 0.656 nan 8.150 nan 0.000 0.614 37 S N -0.889 114.777 115.700 -0.057 0.000 2.671 37 S HA 0.576 4.967 4.470 -0.132 0.000 0.272 37 S C 1.304 175.879 174.600 -0.043 0.000 1.174 37 S CA 0.376 58.551 58.200 -0.041 0.000 1.004 37 S CB 0.945 64.140 63.200 -0.007 0.000 1.077 37 S HN 2.066 nan 8.310 nan 0.000 0.553 38 A N 0.612 123.414 122.820 -0.029 0.000 2.019 38 A HA -0.047 4.194 4.320 -0.132 0.000 0.219 38 A C 2.306 179.877 177.584 -0.021 0.000 1.164 38 A CA 1.287 53.308 52.037 -0.027 0.000 0.644 38 A CB -0.867 18.124 19.000 -0.016 0.000 0.805 38 A HN 0.874 nan 8.150 nan 0.000 0.449 39 R N -0.285 120.206 120.500 -0.015 0.000 2.119 39 R HA -0.124 4.137 4.340 -0.132 0.000 0.246 39 R C 1.863 178.153 176.300 -0.017 0.000 1.146 39 R CA 1.922 58.014 56.100 -0.013 0.000 0.962 39 R CB -0.239 30.055 30.300 -0.010 0.000 0.863 39 R HN 0.513 nan 8.270 nan 0.000 0.442 40 S N -0.616 115.071 115.700 -0.022 0.000 2.505 40 S HA 0.257 4.648 4.470 -0.132 0.000 0.216 40 S C 0.285 174.871 174.600 -0.023 0.000 1.018 40 S CA -0.159 58.028 58.200 -0.022 0.000 0.911 40 S CB 1.074 64.258 63.200 -0.027 0.000 0.818 40 S HN 0.380 nan 8.310 nan 0.000 0.497 41 A N 1.217 124.017 122.820 -0.033 0.000 2.546 41 A HA 0.473 4.713 4.320 -0.132 0.000 0.243 41 A C 1.517 179.084 177.584 -0.028 0.000 1.063 41 A CA 0.767 52.781 52.037 -0.039 0.000 0.757 41 A CB -0.735 18.233 19.000 -0.054 0.000 0.991 41 A HN 1.004 nan 8.150 nan 0.000 0.503 42 G N 1.789 110.574 108.800 -0.025 0.000 2.234 42 G HA2 -0.221 3.660 3.960 -0.132 0.000 0.235 42 G HA3 -0.221 3.660 3.960 -0.132 0.000 0.235 42 G C 0.473 175.368 174.900 -0.009 0.000 0.997 42 G CA 0.658 45.746 45.100 -0.019 0.000 0.623 42 G HN 0.871 nan 8.290 nan 0.000 0.514 43 K N 0.608 121.005 120.400 -0.004 0.000 2.118 43 K HA 0.681 4.922 4.320 -0.132 0.000 0.240 43 K C 0.585 177.198 176.600 0.021 0.000 1.035 43 K CA 0.517 56.808 56.287 0.006 0.000 0.899 43 K CB 1.052 33.554 32.500 0.003 0.000 1.085 43 K HN 0.279 nan 8.250 nan 0.000 0.498 44 S N 0.079 115.798 115.700 0.031 0.000 2.599 44 S HA 0.808 5.199 4.470 -0.132 0.000 0.294 44 S C -1.807 172.843 174.600 0.083 0.000 1.094 44 S CA -0.750 57.483 58.200 0.055 0.000 0.931 44 S CB 0.746 63.968 63.200 0.037 0.000 1.093 44 S HN 0.327 nan 8.310 nan 0.000 0.488 45 L N 1.923 123.233 121.223 0.144 0.000 2.582 45 L HA 0.557 4.818 4.340 -0.132 0.000 0.257 45 L C -1.381 175.648 176.870 0.266 0.000 0.974 45 L CA -0.430 54.521 54.840 0.185 0.000 0.851 45 L CB 2.092 44.265 42.059 0.189 0.000 1.424 45 L HN 0.624 nan 8.230 nan 0.000 0.412 46 K N 2.401 122.928 120.400 0.212 0.000 2.276 46 K HA 0.330 4.571 4.320 -0.132 0.000 0.283 46 K C -1.353 175.454 176.600 0.345 0.000 1.044 46 K CA -0.174 56.232 56.287 0.199 0.000 0.944 46 K CB 0.959 33.513 32.500 0.090 0.000 1.012 46 K HN 0.464 nan 8.250 nan 0.000 0.472 47 F N 4.252 124.289 119.950 0.145 0.000 2.375 47 F HA 0.183 4.630 4.527 -0.132 0.000 0.361 47 F C 0.654 176.488 175.800 0.056 0.000 1.117 47 F CA -0.179 57.897 58.000 0.126 0.000 1.037 47 F CB 0.389 39.409 39.000 0.034 0.000 1.192 47 F HN 0.676 nan 8.300 nan 0.000 0.452 48 K N 2.384 122.495 120.400 -0.481 0.000 1.867 48 K HA -0.295 3.946 4.320 -0.132 0.000 0.140 48 K C 0.246 176.780 176.600 -0.108 0.000 1.408 48 K CA 2.035 58.128 56.287 -0.322 0.000 0.461 48 K CB -0.743 31.528 32.500 -0.382 0.000 0.594 48 K HN 0.670 nan 8.250 nan 0.000 0.888 49 D N 1.843 122.204 120.400 -0.064 0.000 2.328 49 D HA 0.031 4.592 4.640 -0.132 0.000 0.226 49 D C 0.309 176.617 176.300 0.013 0.000 1.066 49 D CA 0.798 54.786 54.000 -0.019 0.000 0.861 49 D CB 0.204 40.992 40.800 -0.020 0.000 0.912 49 D HN 0.430 nan 8.370 nan 0.000 0.521 50 Q N 1.063 120.888 119.800 0.041 0.000 2.256 50 Q HA 0.318 4.579 4.340 -0.132 0.000 0.257 50 Q C -0.479 175.565 176.000 0.073 0.000 0.936 50 Q CA -0.747 55.094 55.803 0.062 0.000 0.903 50 Q CB 1.161 29.956 28.738 0.094 0.000 1.263 50 Q HN -0.066 nan 8.270 nan 0.000 0.440 51 D N 1.784 122.211 120.400 0.045 0.000 2.312 51 D HA 0.416 4.977 4.640 -0.132 0.000 0.252 51 D C -0.266 176.044 176.300 0.017 0.000 1.150 51 D CA -0.085 53.941 54.000 0.043 0.000 0.870 51 D CB 1.047 41.863 40.800 0.026 0.000 1.153 51 D HN 0.502 nan 8.370 nan 0.000 0.457 52 I N 2.046 122.630 120.570 0.024 0.000 2.410 52 I HA 0.113 4.204 4.170 -0.132 0.000 0.286 52 I C 0.405 176.522 176.117 -0.001 0.000 1.009 52 I CA -0.518 60.738 61.300 -0.073 0.000 1.111 52 I CB 1.265 39.061 38.000 -0.340 0.000 1.262 52 I HN 0.047 nan 8.210 nan 0.000 0.443 53 T N 7.056 121.590 114.554 -0.032 0.000 2.834 53 T HA 0.366 4.637 4.350 -0.132 0.000 0.298 53 T C 0.729 175.430 174.700 0.003 0.000 0.966 53 T CA -0.087 62.008 62.100 -0.008 0.000 1.141 53 T CB 0.264 69.114 68.868 -0.030 0.000 0.905 53 T HN 0.253 nan 8.240 nan 0.000 0.535 54 I N 3.662 124.259 120.570 0.045 0.000 2.556 54 I HA 0.113 4.204 4.170 -0.132 0.000 0.284 54 I C 0.958 177.060 176.117 -0.025 0.000 1.114 54 I CA 0.114 61.440 61.300 0.044 0.000 1.418 54 I CB 0.381 38.406 38.000 0.042 0.000 1.394 54 I HN 0.584 nan 8.210 nan 0.000 0.552 55 E N 5.249 125.414 120.200 -0.059 0.000 2.212 55 E HA 0.291 4.561 4.350 -0.132 0.000 0.270 55 E C -0.644 175.873 176.600 -0.137 0.000 0.956 55 E CA -0.869 55.465 56.400 -0.110 0.000 0.825 55 E CB 1.691 31.299 29.700 -0.154 0.000 1.167 55 E HN 0.498 nan 8.360 nan 0.000 0.400 56 E N 1.194 121.307 120.200 -0.145 0.000 2.338 56 E HA 0.074 4.345 4.350 -0.132 0.000 0.272 56 E C -0.812 175.630 176.600 -0.264 0.000 1.029 56 E CA -0.151 56.150 56.400 -0.165 0.000 0.872 56 E CB 0.812 30.438 29.700 -0.124 0.000 1.015 56 E HN 0.324 nan 8.360 nan 0.000 0.417 57 T N 3.790 118.147 114.554 -0.328 0.000 2.737 57 T HA 0.223 4.494 4.350 -0.132 0.000 0.296 57 T C 0.064 174.325 174.700 -0.731 0.000 0.922 57 T CA -0.327 61.449 62.100 -0.540 0.000 1.079 57 T CB 0.604 69.147 68.868 -0.540 0.000 0.892 57 T HN 0.545 nan 8.240 nan 0.000 0.514 58 T N 0.006 114.227 114.554 -0.555 0.000 2.865 58 T HA 0.445 4.716 4.350 -0.132 0.000 0.294 58 T C 0.780 175.476 174.700 -0.006 0.000 1.119 58 T CA -1.021 60.909 62.100 -0.283 0.000 1.007 58 T CB 1.610 70.394 68.868 -0.139 0.000 1.225 58 T HN 0.279 nan 8.240 nan 0.000 0.515 59 E N 0.613 120.870 120.200 0.094 0.000 2.209 59 E HA -0.043 4.228 4.350 -0.132 0.000 0.196 59 E C 1.732 178.404 176.600 0.121 0.000 0.993 59 E CA 1.789 58.180 56.400 -0.015 0.000 0.819 59 E CB -0.248 29.135 29.700 -0.529 0.000 0.745 59 E HN 0.864 nan 8.360 nan 0.000 0.477 60 T N -2.922 111.665 114.554 0.056 0.000 3.105 60 T HA 0.434 4.705 4.350 -0.132 0.000 0.253 60 T C 1.399 176.109 174.700 0.016 0.000 1.047 60 T CA 0.162 62.297 62.100 0.059 0.000 0.944 60 T CB 0.640 69.515 68.868 0.011 0.000 1.016 60 T HN 0.115 nan 8.240 nan 0.000 0.544 61 A N 0.258 123.039 122.820 -0.066 0.000 2.278 61 A HA 0.522 4.763 4.320 -0.132 0.000 0.212 61 A C 0.886 178.181 177.584 -0.481 0.000 1.213 61 A CA -0.110 51.725 52.037 -0.337 0.000 0.840 61 A CB -0.745 17.915 19.000 -0.567 0.000 0.866 61 A HN 0.548 nan 8.150 nan 0.000 0.489 62 F N 0.049 120.015 119.950 0.026 0.000 2.706 62 F HA 0.206 4.654 4.527 -0.132 0.000 0.313 62 F C 0.142 175.968 175.800 0.043 0.000 1.096 62 F CA -0.603 57.425 58.000 0.047 0.000 1.219 62 F CB 0.506 39.568 39.000 0.103 0.000 1.051 62 F HN 0.012 nan 8.300 nan 0.000 0.568 63 E N 0.958 121.251 120.200 0.154 0.000 2.493 63 E HA 0.266 4.536 4.350 -0.132 0.000 0.255 63 E C 1.358 178.000 176.600 0.071 0.000 0.999 63 E CA 0.884 57.346 56.400 0.103 0.000 0.934 63 E CB 0.343 30.081 29.700 0.063 0.000 0.940 63 E HN 0.488 nan 8.360 nan 0.000 0.473 64 G N 1.835 110.681 108.800 0.077 0.000 2.194 64 G HA2 -0.272 3.609 3.960 -0.132 0.000 0.236 64 G HA3 -0.272 3.609 3.960 -0.132 0.000 0.236 64 G C 0.271 175.211 174.900 0.067 0.000 0.987 64 G CA 0.073 45.207 45.100 0.056 0.000 0.635 64 G HN 0.407 nan 8.290 nan 0.000 0.520 65 V N 1.835 121.808 119.914 0.098 0.000 2.498 65 V HA 0.360 4.401 4.120 -0.132 0.000 0.279 65 V C 1.008 177.165 176.094 0.104 0.000 1.048 65 V CA 0.205 62.570 62.300 0.108 0.000 0.967 65 V CB 1.601 33.533 31.823 0.183 0.000 0.988 65 V HN 0.259 nan 8.190 nan 0.000 0.473 66 D N 3.245 123.696 120.400 0.086 0.000 2.269 66 D HA 0.196 4.757 4.640 -0.132 0.000 0.220 66 D C 0.329 176.606 176.300 -0.039 0.000 0.962 66 D CA 1.247 55.278 54.000 0.051 0.000 0.884 66 D CB 0.724 41.604 40.800 0.133 0.000 1.023 66 D HN 0.417 nan 8.370 nan 0.000 0.484 67 I N 0.537 121.079 120.570 -0.046 0.000 2.498 67 I HA 0.441 4.532 4.170 -0.132 0.000 0.290 67 I C -0.826 175.312 176.117 0.035 0.000 1.032 67 I CA -0.930 60.330 61.300 -0.066 0.000 1.073 67 I CB 2.415 40.322 38.000 -0.155 0.000 1.251 67 I HN -0.206 nan 8.210 nan 0.000 0.426 68 A N 7.513 130.385 122.820 0.087 0.000 2.311 68 A HA 0.768 5.009 4.320 -0.132 0.000 0.306 68 A C -0.710 177.005 177.584 0.218 0.000 1.189 68 A CA -0.482 51.676 52.037 0.201 0.000 0.791 68 A CB 0.583 19.820 19.000 0.394 0.000 1.172 68 A HN 0.699 nan 8.150 nan 0.000 0.481 69 L N 2.321 123.631 121.223 0.146 0.000 2.290 69 L HA 0.409 4.670 4.340 -0.132 0.000 0.284 69 L C -0.920 176.053 176.870 0.171 0.000 1.078 69 L CA -0.102 54.824 54.840 0.143 0.000 0.815 69 L CB 0.404 42.507 42.059 0.073 0.000 1.162 69 L HN 0.604 nan 8.230 nan 0.000 0.435 70 F N 1.681 121.646 119.950 0.026 0.000 2.411 70 F HA 0.334 4.782 4.527 -0.132 0.000 0.352 70 F C 0.636 176.462 175.800 0.044 0.000 1.123 70 F CA -0.086 57.945 58.000 0.051 0.000 1.044 70 F CB 1.849 40.879 39.000 0.049 0.000 1.135 70 F HN 0.323 nan 8.300 nan 0.000 0.461 71 S N 2.744 118.517 115.700 0.120 0.000 2.512 71 S HA 0.588 4.979 4.470 -0.132 0.000 0.161 71 S C -0.009 174.629 174.600 0.063 0.000 1.383 71 S CA 0.024 58.282 58.200 0.097 0.000 1.248 71 S CB 0.111 63.344 63.200 0.055 0.000 1.488 71 S HN 0.721 nan 8.310 nan 0.000 0.382 72 A N 1.016 123.899 122.820 0.105 0.000 2.605 72 A HA 0.743 4.984 4.320 -0.132 0.000 0.292 72 A C 0.812 178.455 177.584 0.098 0.000 1.055 72 A CA 0.071 52.154 52.037 0.076 0.000 0.969 72 A CB -0.263 18.766 19.000 0.049 0.000 1.236 72 A HN 1.534 nan 8.150 nan 0.000 0.534 73 G N -0.987 107.872 108.800 0.099 0.000 2.690 73 G HA2 -0.002 3.879 3.960 -0.132 0.000 0.686 73 G HA3 -0.002 3.879 3.960 -0.132 0.000 0.686 73 G C 0.627 175.572 174.900 0.075 0.000 1.277 73 G CA -0.100 45.044 45.100 0.074 0.000 0.799 73 G HN 0.490 nan 8.290 nan 0.000 0.613 74 S N -0.006 115.711 115.700 0.028 0.000 2.368 74 S HA -0.145 4.246 4.470 -0.132 0.000 0.225 74 S C 2.857 177.356 174.600 -0.170 0.000 1.030 74 S CA 2.469 60.655 58.200 -0.023 0.000 0.999 74 S CB -0.371 62.830 63.200 0.001 0.000 0.844 74 S HN 1.800 nan 8.310 nan 0.000 0.459 75 S N 0.954 116.579 115.700 -0.126 0.000 2.382 75 S HA -0.116 4.275 4.470 -0.132 0.000 0.228 75 S C 1.850 176.385 174.600 -0.108 0.000 1.027 75 S CA 1.630 59.728 58.200 -0.171 0.000 0.991 75 S CB -1.112 62.033 63.200 -0.091 0.000 0.823 75 S HN 0.499 nan 8.310 nan 0.000 0.469 76 T N 2.081 116.668 114.554 0.055 0.000 2.821 76 T HA 0.018 4.289 4.350 -0.132 0.000 0.267 76 T C 2.126 177.044 174.700 0.363 0.000 1.046 76 T CA 1.407 63.664 62.100 0.262 0.000 1.139 76 T CB -0.537 68.523 68.868 0.321 0.000 0.871 76 T HN 0.471 nan 8.240 nan 0.000 0.454 77 S N 1.415 117.264 115.700 0.248 0.000 2.355 77 S HA -0.007 4.384 4.470 -0.132 0.000 0.222 77 S C 2.629 177.229 174.600 0.001 0.000 1.031 77 S CA 0.949 59.246 58.200 0.162 0.000 0.993 77 S CB -0.591 62.716 63.200 0.178 0.000 0.859 77 S HN 0.592 nan 8.310 nan 0.000 0.453 78 A N 1.593 124.177 122.820 -0.394 0.000 1.908 78 A HA -0.160 4.081 4.320 -0.132 0.000 0.218 78 A C 2.083 179.512 177.584 -0.258 0.000 1.181 78 A CA 1.497 53.130 52.037 -0.674 0.000 0.627 78 A CB -0.362 17.834 19.000 -1.341 0.000 0.818 78 A HN 0.395 nan 8.150 nan 0.000 0.445 79 K N -2.044 118.199 120.400 -0.261 0.000 2.044 79 K HA -0.039 4.202 4.320 -0.132 0.000 0.204 79 K C 1.598 178.074 176.600 -0.206 0.000 1.049 79 K CA 1.546 57.623 56.287 -0.350 0.000 0.945 79 K CB -0.162 31.902 32.500 -0.727 0.000 0.724 79 K HN 0.662 nan 8.250 nan 0.000 0.440 80 Y N -0.591 119.870 120.300 0.268 0.000 2.498 80 Y HA 0.240 4.711 4.550 -0.132 0.000 0.259 80 Y C 2.052 178.013 175.900 0.102 0.000 1.086 80 Y CA 0.058 58.375 58.100 0.361 0.000 1.287 80 Y CB -0.261 38.513 38.460 0.522 0.000 1.146 80 Y HN -0.019 nan 8.280 nan 0.000 0.523 81 A N 1.189 123.949 122.820 -0.100 0.000 1.902 81 A HA -0.105 4.136 4.320 -0.132 0.000 0.217 81 A C -0.250 177.109 177.584 -0.376 0.000 1.181 81 A CA 1.589 53.266 52.037 -0.600 0.000 0.623 81 A CB -1.677 16.766 19.000 -0.928 0.000 0.818 81 A HN 0.250 nan 8.150 nan 0.000 0.443 82 P HA -0.139 nan 4.420 nan 0.000 0.218 82 P C 0.761 177.940 177.300 -0.203 0.000 1.148 82 P CA 1.051 64.053 63.100 -0.163 0.000 0.822 82 P CB -0.172 31.461 31.700 -0.111 0.000 0.784 83 Y N -0.252 120.034 120.300 -0.024 0.000 2.242 83 Y HA -0.064 4.407 4.550 -0.132 0.000 0.291 83 Y C 2.592 178.456 175.900 -0.061 0.000 1.137 83 Y CA 1.183 59.297 58.100 0.024 0.000 1.181 83 Y CB -1.352 37.201 38.460 0.154 0.000 0.989 83 Y HN -0.096 nan 8.280 nan 0.000 0.527 84 A N -0.301 122.402 122.820 -0.194 0.000 1.902 84 A HA -0.143 4.098 4.320 -0.132 0.000 0.217 84 A C 2.372 179.871 177.584 -0.142 0.000 1.181 84 A CA 1.913 53.714 52.037 -0.393 0.000 0.623 84 A CB -1.206 17.222 19.000 -0.953 0.000 0.818 84 A HN 0.228 nan 8.150 nan 0.000 0.443 85 V N 0.450 120.271 119.914 -0.155 0.000 2.287 85 V HA -0.298 3.742 4.120 -0.132 0.000 0.248 85 V C 2.542 178.632 176.094 -0.007 0.000 1.053 85 V CA 2.399 64.658 62.300 -0.068 0.000 1.027 85 V CB -0.692 31.107 31.823 -0.039 0.000 0.646 85 V HN 0.631 nan 8.190 nan 0.000 0.447 86 K N 0.195 120.594 120.400 -0.003 0.000 2.097 86 K HA -0.165 4.076 4.320 -0.132 0.000 0.206 86 K C 2.083 178.721 176.600 0.062 0.000 1.049 86 K CA 1.504 57.807 56.287 0.026 0.000 0.933 86 K CB -0.269 32.245 32.500 0.024 0.000 0.717 86 K HN 0.469 nan 8.250 nan 0.000 0.442 87 A N -0.004 122.870 122.820 0.090 0.000 2.121 87 A HA 0.043 4.284 4.320 -0.132 0.000 0.218 87 A C 1.373 179.008 177.584 0.085 0.000 1.154 87 A CA 1.407 53.513 52.037 0.115 0.000 0.679 87 A CB -0.353 18.759 19.000 0.186 0.000 0.795 87 A HN 0.560 nan 8.150 nan 0.000 0.458 88 G N -2.211 106.623 108.800 0.057 0.000 2.148 88 G HA2 -0.141 3.740 3.960 -0.132 0.000 0.203 88 G HA3 -0.141 3.740 3.960 -0.132 0.000 0.203 88 G C 0.115 175.042 174.900 0.045 0.000 0.993 88 G CA -0.042 45.089 45.100 0.050 0.000 0.661 88 G HN 0.737 nan 8.290 nan 0.000 0.518 89 V N 0.582 120.516 119.914 0.033 0.000 2.881 89 V HA 0.520 4.560 4.120 -0.132 0.000 0.303 89 V C 1.035 177.112 176.094 -0.029 0.000 1.070 89 V CA -0.498 61.812 62.300 0.016 0.000 1.074 89 V CB 1.838 33.675 31.823 0.023 0.000 1.012 89 V HN 0.278 nan 8.190 nan 0.000 0.482 90 V N 3.974 123.854 119.914 -0.056 0.000 2.370 90 V HA 0.337 4.378 4.120 -0.132 0.000 0.279 90 V C -0.046 175.961 176.094 -0.145 0.000 1.029 90 V CA -0.482 61.744 62.300 -0.122 0.000 0.870 90 V CB 1.446 33.162 31.823 -0.179 0.000 0.984 90 V HN 0.587 nan 8.190 nan 0.000 0.451 91 V N 5.790 125.580 119.914 -0.207 0.000 2.439 91 V HA 0.377 4.418 4.120 -0.132 0.000 0.282 91 V C -0.011 175.956 176.094 -0.212 0.000 1.039 91 V CA -0.505 61.669 62.300 -0.210 0.000 0.913 91 V CB 1.830 33.397 31.823 -0.427 0.000 0.983 91 V HN 0.629 nan 8.190 nan 0.000 0.460 92 V N 3.733 123.587 119.914 -0.100 0.000 2.311 92 V HA 0.325 4.366 4.120 -0.132 0.000 0.275 92 V C -0.270 175.819 176.094 -0.007 0.000 1.022 92 V CA -0.532 61.715 62.300 -0.087 0.000 0.830 92 V CB 1.337 33.118 31.823 -0.070 0.000 1.012 92 V HN 0.889 nan 8.190 nan 0.000 0.452 93 D N 3.289 123.652 120.400 -0.062 0.000 2.225 93 D HA 0.251 4.812 4.640 -0.132 0.000 0.248 93 D C 0.856 177.193 176.300 0.063 0.000 1.096 93 D CA -0.032 53.981 54.000 0.022 0.000 0.863 93 D CB 1.345 42.117 40.800 -0.046 0.000 1.156 93 D HN 0.460 nan 8.370 nan 0.000 0.450 94 N N 0.555 119.323 118.700 0.112 0.000 2.424 94 N HA -0.001 4.660 4.740 -0.132 0.000 0.178 94 N C 0.399 175.959 175.510 0.084 0.000 1.060 94 N CA 0.367 53.466 53.050 0.083 0.000 0.901 94 N CB 0.308 38.845 38.487 0.083 0.000 0.979 94 N HN 0.553 nan 8.380 nan 0.000 0.451 95 T N -2.131 112.490 114.554 0.112 0.000 2.754 95 T HA 0.119 4.390 4.350 -0.132 0.000 0.286 95 T C 1.442 176.191 174.700 0.081 0.000 0.997 95 T CA -0.292 61.867 62.100 0.099 0.000 0.982 95 T CB 1.250 70.191 68.868 0.122 0.000 1.027 95 T HN 0.063 nan 8.240 nan 0.000 0.529 96 S N -0.775 114.954 115.700 0.048 0.000 2.527 96 S HA -0.036 4.355 4.470 -0.132 0.000 0.222 96 S C 1.678 176.257 174.600 -0.035 0.000 0.985 96 S CA -0.143 58.059 58.200 0.002 0.000 0.921 96 S CB -1.006 62.168 63.200 -0.043 0.000 0.772 96 S HN 0.709 nan 8.310 nan 0.000 0.529 97 Y N 1.829 122.037 120.300 -0.153 0.000 2.165 97 Y HA -0.082 4.390 4.550 -0.131 0.000 0.286 97 Y C 1.301 176.937 175.900 -0.440 0.000 1.155 97 Y CA 1.483 59.376 58.100 -0.345 0.000 1.164 97 Y CB -0.329 37.836 38.460 -0.492 0.000 0.978 97 Y HN 0.333 nan 8.280 nan 0.000 0.513 98 F N -1.280 118.600 119.950 -0.117 0.000 2.721 98 F HA 0.203 4.650 4.527 -0.133 0.000 0.301 98 F C 1.995 177.715 175.800 -0.134 0.000 1.096 98 F CA -0.003 57.889 58.000 -0.179 0.000 1.308 98 F CB -0.188 38.694 39.000 -0.196 0.000 1.086 98 F HN -0.220 nan 8.300 nan 0.000 0.587 99 R N 0.127 120.653 120.500 0.042 0.000 2.139 99 R HA -0.164 4.096 4.340 -0.132 0.000 0.243 99 R C 1.367 177.673 176.300 0.010 0.000 1.145 99 R CA 1.147 57.263 56.100 0.025 0.000 0.976 99 R CB -0.233 30.073 30.300 0.009 0.000 0.866 99 R HN 0.254 nan 8.270 nan 0.000 0.449 100 Q N 0.034 119.820 119.800 -0.023 0.000 2.319 100 Q HA 0.070 4.331 4.340 -0.132 0.000 0.202 100 Q C -0.127 175.871 176.000 -0.003 0.000 0.896 100 Q CA -0.033 55.759 55.803 -0.019 0.000 0.942 100 Q CB 0.072 28.787 28.738 -0.039 0.000 1.083 100 Q HN 0.162 nan 8.270 nan 0.000 0.510 101 N N 2.797 121.515 118.700 0.030 0.000 2.431 101 N HA 0.023 4.684 4.740 -0.132 0.000 0.265 101 N C -1.929 173.633 175.510 0.087 0.000 1.184 101 N CA -1.420 51.681 53.050 0.085 0.000 0.943 101 N CB 1.388 40.005 38.487 0.216 0.000 1.080 101 N HN -0.127 nan 8.380 nan 0.000 0.477 102 P HA -0.044 nan 4.420 nan 0.000 0.225 102 P C 0.193 177.524 177.300 0.052 0.000 1.148 102 P CA 0.902 64.027 63.100 0.041 0.000 0.779 102 P CB 0.377 32.088 31.700 0.019 0.000 0.780 103 D N -1.106 119.342 120.400 0.081 0.000 2.363 103 D HA 0.020 4.581 4.640 -0.132 0.000 0.226 103 D C 0.188 176.592 176.300 0.173 0.000 1.020 103 D CA 0.556 54.608 54.000 0.088 0.000 0.892 103 D CB 0.207 41.020 40.800 0.023 0.000 0.900 103 D HN 0.052 nan 8.370 nan 0.000 0.531 104 V N 2.291 122.299 119.914 0.156 0.000 2.409 104 V HA 0.260 4.301 4.120 -0.132 0.000 0.291 104 V C -2.286 173.839 176.094 0.053 0.000 1.020 104 V CA -1.887 60.477 62.300 0.106 0.000 0.848 104 V CB 2.118 33.987 31.823 0.075 0.000 0.990 104 V HN -0.166 nan 8.190 nan 0.000 0.430 105 P HA 0.202 nan 4.420 nan 0.000 0.271 105 P C -0.806 176.494 177.300 -0.001 0.000 1.216 105 P CA -0.246 62.863 63.100 0.015 0.000 0.771 105 P CB 0.652 32.357 31.700 0.009 0.000 0.864 106 L N 5.366 126.592 121.223 0.005 0.000 2.337 106 L HA 0.402 4.663 4.340 -0.132 0.000 0.269 106 L C -1.229 175.641 176.870 -0.000 0.000 1.018 106 L CA -0.366 54.475 54.840 0.001 0.000 0.876 106 L CB 0.843 42.909 42.059 0.011 0.000 1.236 106 L HN 0.027 nan 8.230 nan 0.000 0.436 107 V N 5.246 125.152 119.914 -0.015 0.000 2.495 107 V HA 0.539 4.580 4.120 -0.132 0.000 0.298 107 V C -0.449 175.630 176.094 -0.025 0.000 1.031 107 V CA -0.715 61.574 62.300 -0.018 0.000 0.871 107 V CB 2.013 33.814 31.823 -0.036 0.000 0.988 107 V HN 0.360 nan 8.190 nan 0.000 0.432 108 V N 7.062 126.973 119.914 -0.006 0.000 2.304 108 V HA 0.266 4.307 4.120 -0.132 0.000 0.278 108 V C -1.630 174.462 176.094 -0.003 0.000 1.018 108 V CA -1.470 60.826 62.300 -0.007 0.000 0.814 108 V CB 1.529 33.371 31.823 0.031 0.000 1.021 108 V HN 0.675 nan 8.190 nan 0.000 0.440 109 P HA -0.199 nan 4.420 nan 0.000 0.218 109 P C 1.250 178.537 177.300 -0.022 0.000 1.152 109 P CA 1.348 64.416 63.100 -0.052 0.000 0.857 109 P CB 0.388 32.020 31.700 -0.113 0.000 0.787 110 E N -1.444 118.750 120.200 -0.010 0.000 2.268 110 E HA -0.081 4.190 4.350 -0.132 0.000 0.195 110 E C 1.710 178.388 176.600 0.130 0.000 0.995 110 E CA 0.781 57.166 56.400 -0.024 0.000 0.836 110 E CB -0.500 29.171 29.700 -0.048 0.000 0.763 110 E HN 0.163 nan 8.360 nan 0.000 0.491 111 V N 0.976 120.987 119.914 0.162 0.000 2.806 111 V HA 0.024 4.065 4.120 -0.132 0.000 0.239 111 V C 0.687 176.848 176.094 0.112 0.000 1.113 111 V CA 1.022 63.439 62.300 0.195 0.000 1.137 111 V CB -0.022 31.890 31.823 0.149 0.000 0.865 111 V HN 0.376 nan 8.190 nan 0.000 0.482 112 N N 0.052 118.798 118.700 0.076 0.000 2.598 112 N HA 0.266 4.927 4.740 -0.132 0.000 0.295 112 N C 0.737 176.283 175.510 0.060 0.000 1.729 112 N CA 0.458 53.550 53.050 0.070 0.000 0.877 112 N CB 0.464 38.986 38.487 0.058 0.000 1.405 112 N HN 0.203 nan 8.380 nan 0.000 0.491 113 A N 0.394 123.243 122.820 0.048 0.000 2.032 113 A HA -0.272 3.969 4.320 -0.132 0.000 0.221 113 A C 1.901 179.514 177.584 0.048 0.000 1.165 113 A CA 1.523 53.577 52.037 0.028 0.000 0.645 113 A CB -1.141 17.866 19.000 0.012 0.000 0.807 113 A HN 0.670 nan 8.150 nan 0.000 0.453 114 H N -0.225 118.846 119.070 0.001 0.000 2.491 114 H HA 0.076 4.555 4.556 -0.128 0.000 0.290 114 H C 2.026 177.359 175.328 0.008 0.000 1.050 114 H CA 1.163 57.212 56.048 0.003 0.000 1.309 114 H CB -0.064 29.699 29.762 0.002 0.000 1.392 114 H HN 0.441 nan 8.280 nan 0.000 0.554 115 A N 0.934 123.754 122.820 -0.000 0.000 2.121 115 A HA -0.021 4.220 4.320 -0.132 0.000 0.218 115 A C 2.597 180.144 177.584 -0.062 0.000 1.154 115 A CA 0.365 52.381 52.037 -0.034 0.000 0.679 115 A CB -0.597 18.419 19.000 0.028 0.000 0.795 115 A HN 0.422 nan 8.150 nan 0.000 0.458 116 L N -0.440 120.750 121.223 -0.055 0.000 2.191 116 L HA -0.192 4.069 4.340 -0.132 0.000 0.212 116 L C 1.668 178.551 176.870 0.022 0.000 1.103 116 L CA 1.111 55.945 54.840 -0.009 0.000 0.769 116 L CB -0.541 41.507 42.059 -0.019 0.000 0.908 116 L HN 0.266 nan 8.230 nan 0.000 0.438 117 D N 0.522 120.849 120.400 -0.121 0.000 2.178 117 D HA -0.129 4.432 4.640 -0.132 0.000 0.201 117 D C 1.921 178.132 176.300 -0.148 0.000 0.980 117 D CA 1.382 55.294 54.000 -0.147 0.000 0.842 117 D CB -0.011 40.627 40.800 -0.269 0.000 0.948 117 D HN 0.305 nan 8.370 nan 0.000 0.472 118 A N 0.669 123.410 122.820 -0.132 0.000 2.370 118 A HA 0.081 4.322 4.320 -0.132 0.000 0.238 118 A C 0.297 177.830 177.584 -0.085 0.000 1.289 118 A CA -0.293 51.676 52.037 -0.113 0.000 0.885 118 A CB -1.174 17.779 19.000 -0.079 0.000 0.961 118 A HN 0.402 nan 8.150 nan 0.000 0.499 119 H N -0.912 118.122 119.070 -0.060 0.000 2.929 119 H HA 0.205 4.682 4.556 -0.133 0.000 0.358 119 H C -0.062 175.254 175.328 -0.020 0.000 1.111 119 H CA 0.369 56.395 56.048 -0.037 0.000 1.409 119 H CB 0.386 30.116 29.762 -0.052 0.000 1.373 119 H HN 0.118 nan 8.280 nan 0.000 0.610 120 N N 1.921 120.731 118.700 0.184 0.000 2.416 120 N HA 0.177 4.838 4.740 -0.132 0.000 0.267 120 N C 0.672 176.351 175.510 0.281 0.000 1.294 120 N CA 0.498 53.625 53.050 0.128 0.000 0.891 120 N CB 1.367 39.888 38.487 0.056 0.000 1.238 120 N HN 0.997 nan 8.380 nan 0.000 0.508 121 G N 0.777 109.816 108.800 0.399 0.000 2.254 121 G HA2 -0.204 3.677 3.960 -0.132 0.000 0.225 121 G HA3 -0.204 3.677 3.960 -0.132 0.000 0.225 121 G C -0.037 174.808 174.900 -0.092 0.000 1.003 121 G CA -0.360 44.840 45.100 0.166 0.000 0.622 121 G HN 0.279 nan 8.290 nan 0.000 0.507 122 I N 1.056 121.536 120.570 -0.150 0.000 2.465 122 I HA 0.631 4.722 4.170 -0.132 0.000 0.291 122 I C -0.726 175.231 176.117 -0.266 0.000 1.014 122 I CA -1.029 60.016 61.300 -0.425 0.000 1.093 122 I CB 1.812 39.225 38.000 -0.979 0.000 1.267 122 I HN -0.043 nan 8.210 nan 0.000 0.431 123 I N 4.981 125.394 120.570 -0.262 0.000 2.466 123 I HA 0.523 4.614 4.170 -0.132 0.000 0.289 123 I C 0.129 176.161 176.117 -0.143 0.000 1.026 123 I CA -0.206 60.992 61.300 -0.171 0.000 1.078 123 I CB 2.042 39.929 38.000 -0.188 0.000 1.249 123 I HN 0.607 nan 8.210 nan 0.000 0.429 124 A N 4.675 127.445 122.820 -0.084 0.000 2.290 124 A HA 0.539 4.779 4.320 -0.132 0.000 0.310 124 A C -0.311 177.255 177.584 -0.030 0.000 1.202 124 A CA -0.488 51.525 52.037 -0.042 0.000 0.837 124 A CB 0.811 19.813 19.000 0.004 0.000 1.139 124 A HN 0.878 nan 8.150 nan 0.000 0.509 125 C N 5.475 124.764 119.300 -0.019 0.000 2.394 125 C HA 0.629 5.010 4.460 -0.132 0.000 0.362 125 C C -2.182 172.813 174.990 0.007 0.000 1.268 125 C CA -1.925 57.084 59.018 -0.015 0.000 1.828 125 C CB -0.193 27.538 27.740 -0.016 0.000 2.442 125 C HN 0.706 nan 8.230 nan 0.000 0.549 126 P HA 0.069 nan 4.420 nan 0.000 0.274 126 P C -0.254 177.065 177.300 0.031 0.000 1.260 126 P CA -0.109 63.003 63.100 0.020 0.000 0.793 126 P CB 0.344 32.055 31.700 0.019 0.000 1.048 127 N N 0.437 119.161 118.700 0.039 0.000 2.356 127 N HA -0.098 4.563 4.740 -0.132 0.000 0.252 127 N C 1.218 176.766 175.510 0.063 0.000 1.241 127 N CA 0.019 53.101 53.050 0.054 0.000 0.861 127 N CB 0.408 38.928 38.487 0.056 0.000 1.075 127 N HN 0.527 nan 8.380 nan 0.000 0.461 128 C N 2.044 121.392 119.300 0.080 0.000 2.429 128 C HA -0.085 4.296 4.460 -0.132 0.000 0.277 128 C C 2.712 177.771 174.990 0.114 0.000 1.262 128 C CA 0.877 59.943 59.018 0.080 0.000 1.733 128 C CB -1.435 26.336 27.740 0.051 0.000 2.010 128 C HN 0.752 nan 8.230 nan 0.000 0.483 129 S N 1.519 117.319 115.700 0.167 0.000 2.370 129 S HA -0.177 4.214 4.470 -0.132 0.000 0.226 129 S C 1.836 176.482 174.600 0.078 0.000 1.033 129 S CA 2.260 60.544 58.200 0.139 0.000 1.011 129 S CB -1.009 62.252 63.200 0.103 0.000 0.852 129 S HN 0.802 nan 8.310 nan 0.000 0.457 130 T N 2.756 117.349 114.554 0.065 0.000 2.737 130 T HA 0.069 4.340 4.350 -0.132 0.000 0.265 130 T C 1.789 176.512 174.700 0.039 0.000 1.038 130 T CA 1.066 63.193 62.100 0.045 0.000 1.144 130 T CB -0.493 68.398 68.868 0.040 0.000 0.866 130 T HN 0.287 nan 8.240 nan 0.000 0.434 131 I N 1.915 122.510 120.570 0.042 0.000 2.087 131 I HA -0.356 3.735 4.170 -0.132 0.000 0.240 131 I C 3.017 179.159 176.117 0.041 0.000 1.054 131 I CA 2.001 63.324 61.300 0.039 0.000 1.311 131 I CB -0.606 37.416 38.000 0.036 0.000 1.024 131 I HN 0.429 nan 8.210 nan 0.000 0.402 132 Q N 0.883 120.708 119.800 0.042 0.000 2.124 132 Q HA -0.280 3.981 4.340 -0.132 0.000 0.202 132 Q C 2.277 178.289 176.000 0.020 0.000 0.977 132 Q CA 1.954 57.778 55.803 0.034 0.000 0.850 132 Q CB -0.500 28.257 28.738 0.032 0.000 0.901 132 Q HN 0.556 nan 8.270 nan 0.000 0.429 133 M N -0.213 119.398 119.600 0.019 0.000 2.175 133 M HA -0.098 4.303 4.480 -0.132 0.000 0.264 133 M C 1.769 178.064 176.300 -0.007 0.000 1.063 133 M CA 1.196 56.500 55.300 0.007 0.000 1.119 133 M CB 0.126 32.736 32.600 0.015 0.000 1.377 133 M HN 0.264 nan 8.290 nan 0.000 0.415 134 M N -0.540 119.061 119.600 0.002 0.000 2.132 134 M HA -0.113 4.288 4.480 -0.132 0.000 0.263 134 M C 2.126 178.408 176.300 -0.029 0.000 1.065 134 M CA 1.219 56.512 55.300 -0.011 0.000 1.122 134 M CB -1.288 31.321 32.600 0.015 0.000 1.365 134 M HN 0.193 nan 8.290 nan 0.000 0.411 135 V N 0.711 120.641 119.914 0.027 0.000 2.343 135 V HA -0.242 3.799 4.120 -0.132 0.000 0.247 135 V C 2.746 178.816 176.094 -0.040 0.000 1.051 135 V CA 1.899 64.249 62.300 0.084 0.000 1.036 135 V CB -1.471 30.430 31.823 0.131 0.000 0.654 135 V HN 0.480 nan 8.190 nan 0.000 0.451 136 A N -0.523 122.275 122.820 -0.036 0.000 1.898 136 A HA -0.081 4.160 4.320 -0.132 0.000 0.216 136 A C 2.162 179.678 177.584 -0.115 0.000 1.181 136 A CA 1.684 53.693 52.037 -0.047 0.000 0.620 136 A CB -0.376 18.619 19.000 -0.008 0.000 0.819 136 A HN 0.513 nan 8.150 nan 0.000 0.442 137 L N -1.378 119.767 121.223 -0.130 0.000 2.416 137 L HA 0.026 4.287 4.340 -0.132 0.000 0.216 137 L C 2.386 179.143 176.870 -0.188 0.000 1.098 137 L CA 0.878 55.647 54.840 -0.120 0.000 0.840 137 L CB -0.203 41.814 42.059 -0.069 0.000 0.981 137 L HN 0.424 nan 8.230 nan 0.000 0.462 138 E N 1.457 121.460 120.200 -0.328 0.000 2.077 138 E HA -0.161 4.110 4.350 -0.132 0.000 0.193 138 E C -0.677 175.651 176.600 -0.454 0.000 0.989 138 E CA 1.469 57.639 56.400 -0.384 0.000 0.800 138 E CB -0.952 28.500 29.700 -0.413 0.000 0.746 138 E HN 0.249 nan 8.360 nan 0.000 0.452 139 P HA -0.134 nan 4.420 nan 0.000 0.217 139 P C 1.482 178.726 177.300 -0.094 0.000 1.150 139 P CA 1.128 64.020 63.100 -0.347 0.000 0.832 139 P CB 0.012 31.556 31.700 -0.260 0.000 0.787 140 V N 1.115 121.022 119.914 -0.012 0.000 2.270 140 V HA -0.203 3.838 4.120 -0.132 0.000 0.245 140 V C 3.019 179.195 176.094 0.137 0.000 1.043 140 V CA 2.041 64.467 62.300 0.210 0.000 1.014 140 V CB -1.260 30.652 31.823 0.148 0.000 0.645 140 V HN 0.061 nan 8.190 nan 0.000 0.447 141 R N -0.143 120.363 120.500 0.010 0.000 2.103 141 R HA -0.251 4.009 4.340 -0.132 0.000 0.242 141 R C 2.397 178.665 176.300 -0.054 0.000 1.142 141 R CA 2.098 58.192 56.100 -0.011 0.000 0.960 141 R CB -0.310 29.966 30.300 -0.040 0.000 0.858 141 R HN 0.596 nan 8.270 nan 0.000 0.439 142 Q N -0.262 119.480 119.800 -0.096 0.000 2.152 142 Q HA -0.201 4.060 4.340 -0.132 0.000 0.206 142 Q C 1.748 177.612 176.000 -0.227 0.000 0.985 142 Q CA 2.040 57.768 55.803 -0.125 0.000 0.863 142 Q CB 0.122 28.802 28.738 -0.097 0.000 0.904 142 Q HN 0.399 nan 8.270 nan 0.000 0.422 143 K N -1.861 118.305 120.400 -0.389 0.000 2.287 143 K HA 0.031 4.272 4.320 -0.132 0.000 0.199 143 K C 1.140 177.263 176.600 -0.796 0.000 1.061 143 K CA 0.389 56.188 56.287 -0.813 0.000 0.976 143 K CB 0.600 32.129 32.500 -1.618 0.000 0.898 143 K HN 0.229 nan 8.250 nan 0.000 0.492 144 W N 1.122 122.405 121.300 -0.028 0.000 2.534 144 W HA 0.314 4.974 4.660 -0.000 0.000 0.339 144 W C 0.302 176.800 176.519 -0.035 0.000 0.961 144 W CA 0.147 57.475 57.345 -0.029 0.000 1.545 144 W CB 0.342 29.783 29.460 -0.031 0.000 1.104 144 W HN 0.159 nan 8.180 nan 0.000 0.538 145 G N 2.125 110.991 108.800 0.111 0.000 2.814 145 G HA2 -0.224 3.657 3.960 -0.132 0.000 0.677 145 G HA3 -0.224 3.657 3.960 -0.132 0.000 0.677 145 G C -1.346 173.588 174.900 0.057 0.000 1.429 145 G CA -0.749 44.386 45.100 0.057 0.000 0.868 145 G HN 0.069 nan 8.290 nan 0.000 0.553 146 L N 0.984 122.217 121.223 0.018 0.000 2.404 146 L HA 0.365 4.626 4.340 -0.132 0.000 0.272 146 L C 0.585 177.450 176.870 -0.008 0.000 0.980 146 L CA -0.777 54.061 54.840 -0.003 0.000 0.836 146 L CB 1.796 43.846 42.059 -0.015 0.000 1.238 146 L HN 0.756 nan 8.230 nan 0.000 0.408 147 D N 2.423 122.813 120.400 -0.016 0.000 2.259 147 D HA 0.055 4.616 4.640 -0.132 0.000 0.216 147 D C 0.420 176.714 176.300 -0.010 0.000 0.961 147 D CA 0.820 54.814 54.000 -0.010 0.000 0.878 147 D CB 0.722 41.518 40.800 -0.006 0.000 1.009 147 D HN 0.574 nan 8.370 nan 0.000 0.490 148 R N -0.596 119.890 120.500 -0.024 0.000 2.680 148 R HA 0.557 4.818 4.340 -0.132 0.000 0.269 148 R C -1.482 174.804 176.300 -0.023 0.000 1.026 148 R CA -0.738 55.359 56.100 -0.005 0.000 0.889 148 R CB 0.752 31.071 30.300 0.031 0.000 1.241 148 R HN -0.126 nan 8.270 nan 0.000 0.463 149 I N 2.951 123.529 120.570 0.013 0.000 2.465 149 I HA 0.438 4.529 4.170 -0.132 0.000 0.291 149 I C -0.401 175.775 176.117 0.098 0.000 1.014 149 I CA -0.998 60.321 61.300 0.030 0.000 1.093 149 I CB 2.118 40.129 38.000 0.018 0.000 1.267 149 I HN 0.457 nan 8.210 nan 0.000 0.431 150 I N 6.601 127.274 120.570 0.172 0.000 2.406 150 I HA 0.489 4.580 4.170 -0.132 0.000 0.290 150 I C -0.804 175.416 176.117 0.171 0.000 0.999 150 I CA -0.811 60.599 61.300 0.184 0.000 1.124 150 I CB 2.109 40.235 38.000 0.210 0.000 1.289 150 I HN 0.266 nan 8.210 nan 0.000 0.441 151 V N 5.618 125.615 119.914 0.137 0.000 2.709 151 V HA 0.564 4.605 4.120 -0.132 0.000 0.308 151 V C -0.700 175.467 176.094 0.122 0.000 1.062 151 V CA -0.031 62.349 62.300 0.132 0.000 0.901 151 V CB 2.377 34.259 31.823 0.099 0.000 1.003 151 V HN 0.735 nan 8.190 nan 0.000 0.425 152 S N 3.932 119.723 115.700 0.152 0.000 2.552 152 S HA 0.649 5.039 4.470 -0.132 0.000 0.314 152 S C -0.230 174.469 174.600 0.164 0.000 1.099 152 S CA -0.434 57.835 58.200 0.115 0.000 1.070 152 S CB 1.604 64.877 63.200 0.121 0.000 0.998 152 S HN 1.080 nan 8.310 nan 0.000 0.474 153 T N 0.547 115.129 114.554 0.048 0.000 2.902 153 T HA 0.630 4.901 4.350 -0.132 0.000 0.283 153 T C -0.980 173.718 174.700 -0.002 0.000 1.009 153 T CA -0.593 61.558 62.100 0.085 0.000 1.051 153 T CB 0.496 69.359 68.868 -0.007 0.000 0.999 153 T HN 0.527 nan 8.240 nan 0.000 0.474 154 Y N 1.235 121.507 120.300 -0.047 0.000 2.842 154 Y HA 0.364 4.835 4.550 -0.132 0.000 0.334 154 Y C 0.698 176.552 175.900 -0.077 0.000 1.019 154 Y CA -1.114 56.983 58.100 -0.005 0.000 1.258 154 Y CB 0.938 39.465 38.460 0.112 0.000 1.106 154 Y HN 0.551 nan 8.280 nan 0.000 0.545 155 Q N 1.973 121.723 119.800 -0.083 0.000 2.243 155 Q HA 0.680 4.941 4.340 -0.132 0.000 0.252 155 Q C -0.318 175.641 176.000 -0.069 0.000 0.909 155 Q CA -0.826 54.767 55.803 -0.350 0.000 0.922 155 Q CB 1.889 30.233 28.738 -0.658 0.000 1.215 155 Q HN 0.737 nan 8.270 nan 0.000 0.427 156 A N 1.429 124.352 122.820 0.171 0.000 2.322 156 A HA 0.251 4.491 4.320 -0.132 0.000 0.269 156 A C 1.069 178.777 177.584 0.207 0.000 1.094 156 A CA -0.436 51.742 52.037 0.235 0.000 0.807 156 A CB 0.433 19.600 19.000 0.278 0.000 1.047 156 A HN 0.768 nan 8.150 nan 0.000 0.487 157 V N 0.504 120.489 119.914 0.119 0.000 2.667 157 V HA -0.145 3.896 4.120 -0.132 0.000 0.252 157 V C 2.107 178.255 176.094 0.090 0.000 1.065 157 V CA 2.345 64.697 62.300 0.087 0.000 1.083 157 V CB -1.393 30.461 31.823 0.052 0.000 0.692 157 V HN 1.173 nan 8.190 nan 0.000 0.468 158 S N 1.673 117.428 115.700 0.091 0.000 2.419 158 S HA -0.086 4.305 4.470 -0.132 0.000 0.235 158 S C 2.096 176.741 174.600 0.075 0.000 1.019 158 S CA 1.482 59.720 58.200 0.063 0.000 0.982 158 S CB -1.400 61.823 63.200 0.038 0.000 0.789 158 S HN 0.885 nan 8.310 nan 0.000 0.490 159 G N 1.259 110.146 108.800 0.145 0.000 2.485 159 G HA2 0.050 3.931 3.960 -0.132 0.000 0.221 159 G HA3 0.050 3.931 3.960 -0.132 0.000 0.221 159 G C 1.308 176.275 174.900 0.112 0.000 1.115 159 G CA 0.692 45.895 45.100 0.170 0.000 0.751 159 G HN 0.911 nan 8.290 nan 0.000 0.567 160 A N -0.570 122.304 122.820 0.090 0.000 2.345 160 A HA 0.598 4.839 4.320 -0.132 0.000 0.225 160 A C 1.210 178.822 177.584 0.046 0.000 1.243 160 A CA 1.076 53.151 52.037 0.063 0.000 0.875 160 A CB -0.368 18.667 19.000 0.058 0.000 0.929 160 A HN 1.749 nan 8.150 nan 0.000 0.502 161 G N -2.105 106.721 108.800 0.043 0.000 2.603 161 G HA2 -0.037 3.843 3.960 -0.132 0.000 0.686 161 G HA3 -0.037 3.843 3.960 -0.132 0.000 0.686 161 G C 0.332 175.244 174.900 0.020 0.000 1.286 161 G CA -0.056 45.061 45.100 0.028 0.000 0.871 161 G HN 0.383 nan 8.290 nan 0.000 0.568 162 M N 1.132 120.739 119.600 0.011 0.000 2.080 162 M HA 0.041 4.442 4.480 -0.132 0.000 0.260 162 M C 2.628 178.931 176.300 0.004 0.000 1.068 162 M CA 3.498 58.801 55.300 0.005 0.000 1.109 162 M CB -1.109 31.489 32.600 -0.003 0.000 1.342 162 M HN 1.330 nan 8.290 nan 0.000 0.405 163 G N -1.060 107.741 108.800 0.002 0.000 2.440 163 G HA2 -0.173 3.707 3.960 -0.132 0.000 0.218 163 G HA3 -0.173 3.707 3.960 -0.132 0.000 0.218 163 G C 1.542 176.442 174.900 -0.000 0.000 1.154 163 G CA 1.180 46.278 45.100 -0.004 0.000 0.767 163 G HN 0.671 nan 8.290 nan 0.000 0.552 164 A N 0.545 123.370 122.820 0.008 0.000 1.930 164 A HA 0.103 4.344 4.320 -0.132 0.000 0.217 164 A C 2.390 179.985 177.584 0.018 0.000 1.175 164 A CA 1.166 53.213 52.037 0.016 0.000 0.627 164 A CB -0.303 18.714 19.000 0.029 0.000 0.815 164 A HN 0.383 nan 8.150 nan 0.000 0.443 165 I N -0.295 120.285 120.570 0.017 0.000 2.163 165 I HA -0.286 3.805 4.170 -0.132 0.000 0.243 165 I C 2.362 178.484 176.117 0.009 0.000 1.085 165 I CA 1.301 62.611 61.300 0.015 0.000 1.347 165 I CB -0.308 37.701 38.000 0.014 0.000 1.044 165 I HN 0.294 nan 8.210 nan 0.000 0.408 166 L N 0.108 121.334 121.223 0.006 0.000 2.093 166 L HA -0.200 4.061 4.340 -0.132 0.000 0.208 166 L C 2.586 179.459 176.870 0.004 0.000 1.085 166 L CA 1.306 56.148 54.840 0.003 0.000 0.755 166 L CB -0.640 41.419 42.059 -0.000 0.000 0.904 166 L HN 0.299 nan 8.230 nan 0.000 0.435 167 E N 0.038 120.241 120.200 0.004 0.000 2.070 167 E HA -0.238 4.033 4.350 -0.132 0.000 0.197 167 E C 1.941 178.550 176.600 0.014 0.000 1.004 167 E CA 2.126 58.531 56.400 0.008 0.000 0.805 167 E CB 0.060 29.763 29.700 0.004 0.000 0.744 167 E HN 0.385 nan 8.360 nan 0.000 0.451 168 T N 0.617 115.177 114.554 0.010 0.000 2.701 168 T HA -0.155 4.116 4.350 -0.132 0.000 0.263 168 T C 1.855 176.550 174.700 -0.008 0.000 1.040 168 T CA 1.428 63.529 62.100 0.001 0.000 1.147 168 T CB -0.262 68.606 68.868 -0.000 0.000 0.865 168 T HN 0.272 nan 8.240 nan 0.000 0.426 169 Q N 0.849 120.647 119.800 -0.003 0.000 2.077 169 Q HA -0.216 4.045 4.340 -0.132 0.000 0.206 169 Q C 2.531 178.536 176.000 0.007 0.000 0.989 169 Q CA 1.776 57.579 55.803 -0.001 0.000 0.853 169 Q CB -0.288 28.452 28.738 0.002 0.000 0.907 169 Q HN 0.612 nan 8.270 nan 0.000 0.418 170 R N 0.671 121.178 120.500 0.011 0.000 2.075 170 R HA -0.105 4.156 4.340 -0.132 0.000 0.232 170 R C 1.743 178.060 176.300 0.030 0.000 1.126 170 R CA 1.611 57.721 56.100 0.018 0.000 0.963 170 R CB -0.335 29.973 30.300 0.013 0.000 0.858 170 R HN 0.215 nan 8.270 nan 0.000 0.435 171 E N 1.083 121.304 120.200 0.034 0.000 2.077 171 E HA -0.139 4.132 4.350 -0.132 0.000 0.193 171 E C 2.133 178.774 176.600 0.068 0.000 0.989 171 E CA 1.453 57.887 56.400 0.056 0.000 0.800 171 E CB -0.144 29.591 29.700 0.059 0.000 0.746 171 E HN 0.326 nan 8.360 nan 0.000 0.452 172 L N 0.361 121.604 121.223 0.033 0.000 2.017 172 L HA -0.206 4.055 4.340 -0.132 0.000 0.208 172 L C 2.640 179.560 176.870 0.083 0.000 1.073 172 L CA 1.217 56.079 54.840 0.036 0.000 0.745 172 L CB -0.257 41.772 42.059 -0.051 0.000 0.894 172 L HN 0.037 nan 8.230 nan 0.000 0.432 173 R N -0.108 120.424 120.500 0.053 0.000 2.091 173 R HA -0.193 4.068 4.340 -0.132 0.000 0.238 173 R C 2.195 178.532 176.300 0.061 0.000 1.136 173 R CA 1.529 57.661 56.100 0.053 0.000 0.959 173 R CB -0.150 30.170 30.300 0.033 0.000 0.856 173 R HN 0.399 nan 8.270 nan 0.000 0.437 174 E N -0.586 119.651 120.200 0.062 0.000 2.110 174 E HA -0.167 4.104 4.350 -0.132 0.000 0.193 174 E C 1.885 178.532 176.600 0.078 0.000 0.988 174 E CA 1.370 57.806 56.400 0.060 0.000 0.804 174 E CB 0.123 29.856 29.700 0.055 0.000 0.745 174 E HN 0.129 nan 8.360 nan 0.000 0.458 175 V N 0.870 120.855 119.914 0.118 0.000 2.346 175 V HA -0.198 3.843 4.120 -0.132 0.000 0.244 175 V C 2.143 178.305 176.094 0.112 0.000 1.037 175 V CA 1.347 63.730 62.300 0.139 0.000 1.029 175 V CB -0.224 31.761 31.823 0.269 0.000 0.663 175 V HN 0.218 nan 8.190 nan 0.000 0.454 176 L N 0.044 121.352 121.223 0.142 0.000 2.209 176 L HA -0.001 4.260 4.340 -0.132 0.000 0.207 176 L C 2.183 179.093 176.870 0.066 0.000 1.094 176 L CA 1.034 55.941 54.840 0.112 0.000 0.790 176 L CB -0.427 41.719 42.059 0.145 0.000 0.932 176 L HN 0.345 nan 8.230 nan 0.000 0.447 177 N N -0.789 117.946 118.700 0.059 0.000 2.436 177 N HA -0.052 4.609 4.740 -0.132 0.000 0.178 177 N C 0.782 176.311 175.510 0.031 0.000 1.026 177 N CA 0.848 53.922 53.050 0.040 0.000 0.880 177 N CB 0.066 38.574 38.487 0.035 0.000 1.061 177 N HN 0.175 nan 8.380 nan 0.000 0.434 178 D N -0.317 120.104 120.400 0.034 0.000 2.363 178 D HA 0.214 4.775 4.640 -0.132 0.000 0.214 178 D C 0.711 177.027 176.300 0.025 0.000 1.093 178 D CA 0.057 54.072 54.000 0.026 0.000 0.837 178 D CB 0.160 40.974 40.800 0.024 0.000 0.948 178 D HN 0.270 nan 8.370 nan 0.000 0.507 179 G N 0.992 109.809 108.800 0.027 0.000 2.225 179 G HA2 -0.292 3.589 3.960 -0.132 0.000 0.267 179 G HA3 -0.292 3.589 3.960 -0.132 0.000 0.267 179 G C 0.387 175.301 174.900 0.023 0.000 1.024 179 G CA 0.184 45.295 45.100 0.019 0.000 0.784 179 G HN 0.300 nan 8.290 nan 0.000 0.507 180 V N 0.423 120.359 119.914 0.038 0.000 2.508 180 V HA 0.222 4.263 4.120 -0.132 0.000 0.281 180 V C 1.154 177.278 176.094 0.050 0.000 1.041 180 V CA -0.206 62.123 62.300 0.048 0.000 1.016 180 V CB 1.209 33.070 31.823 0.062 0.000 0.984 180 V HN 0.390 nan 8.190 nan 0.000 0.478 181 K N 6.280 126.705 120.400 0.042 0.000 2.448 181 K HA 0.112 4.352 4.320 -0.132 0.000 0.278 181 K C -1.545 175.096 176.600 0.068 0.000 1.009 181 K CA -1.030 55.279 56.287 0.036 0.000 0.995 181 K CB 0.600 33.116 32.500 0.026 0.000 0.917 181 K HN 0.393 nan 8.250 nan 0.000 0.481 182 P HA -0.166 nan 4.420 nan 0.000 0.219 182 P C 0.327 177.686 177.300 0.099 0.000 1.146 182 P CA 1.105 64.277 63.100 0.121 0.000 0.808 182 P CB 0.166 31.959 31.700 0.154 0.000 0.779 183 C N -1.205 118.137 119.300 0.069 0.000 2.481 183 C HA 0.031 4.412 4.460 -0.132 0.000 0.275 183 C C 1.620 176.648 174.990 0.063 0.000 1.419 183 C CA 0.412 59.464 59.018 0.056 0.000 1.773 183 C CB -1.420 26.339 27.740 0.031 0.000 1.862 183 C HN 0.279 nan 8.230 nan 0.000 0.530 184 D N 0.850 121.298 120.400 0.080 0.000 2.328 184 D HA 0.185 4.746 4.640 -0.132 0.000 0.221 184 D C 0.402 176.817 176.300 0.192 0.000 1.072 184 D CA 0.282 54.347 54.000 0.108 0.000 0.850 184 D CB 0.030 40.888 40.800 0.096 0.000 0.922 184 D HN 0.460 nan 8.370 nan 0.000 0.516 185 L N 0.861 122.186 121.223 0.170 0.000 2.371 185 L HA 0.177 4.438 4.340 -0.132 0.000 0.272 185 L C 0.656 177.672 176.870 0.244 0.000 1.124 185 L CA -0.219 54.752 54.840 0.218 0.000 0.816 185 L CB 0.892 43.044 42.059 0.155 0.000 1.129 185 L HN -0.035 nan 8.230 nan 0.000 0.448 186 H N 2.535 121.639 119.070 0.058 0.000 2.597 186 H HA 0.442 4.919 4.556 -0.132 0.000 0.303 186 H C -0.256 175.100 175.328 0.046 0.000 1.057 186 H CA -0.753 55.327 56.048 0.054 0.000 1.261 186 H CB 1.427 31.211 29.762 0.037 0.000 1.397 186 H HN 0.718 nan 8.280 nan 0.000 0.461 187 A N 2.784 125.685 122.820 0.135 0.000 2.293 187 A HA 0.265 4.506 4.320 -0.132 0.000 0.302 187 A C 0.647 178.241 177.584 0.016 0.000 1.119 187 A CA -0.495 51.595 52.037 0.087 0.000 0.823 187 A CB 0.999 20.070 19.000 0.118 0.000 1.097 187 A HN 0.879 nan 8.150 nan 0.000 0.491 188 E N 0.653 120.782 120.200 -0.118 0.000 2.500 188 E HA 0.184 4.455 4.350 -0.132 0.000 0.217 188 E C 0.608 176.738 176.600 -0.783 0.000 0.848 188 E CA 0.307 56.488 56.400 -0.365 0.000 1.217 188 E CB 0.388 29.979 29.700 -0.182 0.000 1.217 188 E HN 0.730 nan 8.360 nan 0.000 0.573 189 I N 0.360 120.696 120.570 -0.390 0.000 3.534 189 I HA 0.089 4.180 4.170 -0.132 0.000 0.251 189 I C 0.623 176.783 176.117 0.073 0.000 1.136 189 I CA -0.030 61.140 61.300 -0.218 0.000 1.475 189 I CB 0.413 38.364 38.000 -0.081 0.000 1.526 189 I HN -0.124 nan 8.210 nan 0.000 0.454 190 L N 2.922 124.197 121.223 0.086 0.000 2.452 190 L HA 0.128 4.389 4.340 -0.132 0.000 0.267 190 L C -1.362 175.613 176.870 0.176 0.000 1.188 190 L CA -1.244 53.673 54.840 0.130 0.000 0.821 190 L CB 0.059 42.174 42.059 0.094 0.000 1.102 190 L HN -0.030 nan 8.230 nan 0.000 0.470 191 P HA -0.083 nan 4.420 nan 0.000 0.221 191 P C 0.276 177.623 177.300 0.078 0.000 1.150 191 P CA 0.757 63.918 63.100 0.101 0.000 0.800 191 P CB 0.425 32.187 31.700 0.105 0.000 0.787 192 S N -1.071 114.683 115.700 0.090 0.000 2.779 192 S HA 0.533 4.924 4.470 -0.132 0.000 0.293 192 S C 1.382 176.070 174.600 0.146 0.000 1.150 192 S CA -0.294 57.952 58.200 0.075 0.000 1.057 192 S CB 0.484 63.701 63.200 0.028 0.000 1.021 192 S HN 0.078 nan 8.310 nan 0.000 0.485 193 G N 3.733 112.611 108.800 0.130 0.000 2.574 193 G HA2 -0.188 3.693 3.960 -0.132 0.000 0.220 193 G HA3 -0.188 3.693 3.960 -0.132 0.000 0.220 193 G C 1.164 176.184 174.900 0.199 0.000 1.173 193 G CA 1.088 46.273 45.100 0.142 0.000 0.772 193 G HN 1.005 nan 8.290 nan 0.000 0.585 194 G N -0.790 108.079 108.800 0.114 0.000 3.233 194 G HA2 0.292 4.173 3.960 -0.132 0.000 0.227 194 G HA3 0.292 4.173 3.960 -0.132 0.000 0.227 194 G C 0.065 174.998 174.900 0.054 0.000 1.175 194 G CA 0.170 45.322 45.100 0.085 0.000 0.781 194 G HN 0.357 nan 8.290 nan 0.000 0.542 195 D N -0.178 120.232 120.400 0.016 0.000 2.466 195 D HA 0.296 4.857 4.640 -0.132 0.000 0.262 195 D C 1.380 177.571 176.300 -0.181 0.000 1.177 195 D CA -0.487 53.476 54.000 -0.061 0.000 1.035 195 D CB 1.209 41.969 40.800 -0.067 0.000 1.105 195 D HN -0.035 nan 8.370 nan 0.000 0.551 196 K N -0.061 120.238 120.400 -0.169 0.000 2.116 196 K HA 0.059 4.299 4.320 -0.132 0.000 0.203 196 K C 0.369 176.787 176.600 -0.303 0.000 1.052 196 K CA 0.824 57.012 56.287 -0.165 0.000 0.952 196 K CB 0.254 32.706 32.500 -0.081 0.000 0.729 196 K HN 0.153 nan 8.250 nan 0.000 0.446 197 K N 0.669 120.802 120.400 -0.446 0.000 2.259 197 K HA 0.350 4.591 4.320 -0.132 0.000 0.249 197 K C -1.117 174.915 176.600 -0.948 0.000 0.942 197 K CA -0.621 55.323 56.287 -0.571 0.000 0.816 197 K CB 1.901 34.139 32.500 -0.436 0.000 1.155 197 K HN 0.016 nan 8.250 nan 0.000 0.428 198 H N 0.247 119.033 119.070 -0.474 0.000 2.637 198 H HA 0.429 4.906 4.556 -0.132 0.000 0.363 198 H C -1.306 173.782 175.328 -0.400 0.000 1.131 198 H CA -0.578 55.234 56.048 -0.393 0.000 1.183 198 H CB 1.149 30.822 29.762 -0.148 0.000 1.637 198 H HN 0.359 nan 8.280 nan 0.000 0.531 199 Y N 0.380 120.763 120.300 0.139 0.000 2.545 199 Y HA 0.368 4.839 4.550 -0.132 0.000 0.348 199 Y C -2.472 173.475 175.900 0.080 0.000 1.002 199 Y CA -3.178 54.970 58.100 0.081 0.000 1.039 199 Y CB 1.137 39.630 38.460 0.055 0.000 1.271 199 Y HN 0.528 nan 8.280 nan 0.000 0.467 200 P HA 0.139 nan 4.420 nan 0.000 0.271 200 P C 0.402 177.782 177.300 0.134 0.000 1.218 200 P CA -0.021 63.173 63.100 0.158 0.000 0.780 200 P CB 1.111 32.896 31.700 0.141 0.000 0.901 201 I N 0.945 121.572 120.570 0.094 0.000 4.139 201 I HA 0.153 4.244 4.170 -0.132 0.000 0.320 201 I C 0.481 176.609 176.117 0.018 0.000 1.290 201 I CA 0.144 61.480 61.300 0.061 0.000 1.253 201 I CB -0.440 37.589 38.000 0.048 0.000 1.122 201 I HN 0.268 nan 8.210 nan 0.000 0.421 202 A N 0.601 123.430 122.820 0.014 0.000 2.546 202 A HA 0.083 4.324 4.320 -0.132 0.000 0.243 202 A C 0.358 177.963 177.584 0.035 0.000 1.063 202 A CA 0.011 52.000 52.037 -0.081 0.000 0.757 202 A CB -0.844 18.172 19.000 0.027 0.000 0.991 202 A HN 0.410 nan 8.150 nan 0.000 0.503 203 F N -0.227 119.749 119.950 0.043 0.000 3.105 203 F HA -0.232 4.216 4.527 -0.132 0.000 0.280 203 F C 0.612 176.431 175.800 0.031 0.000 0.894 203 F CA 1.498 59.520 58.000 0.036 0.000 0.992 203 F CB -1.830 37.188 39.000 0.030 0.000 1.047 203 F HN 0.725 nan 8.300 nan 0.000 0.607 204 N N 0.298 119.067 118.700 0.114 0.000 2.381 204 N HA 0.836 5.496 4.740 -0.132 0.000 0.294 204 N C -1.029 174.510 175.510 0.048 0.000 1.216 204 N CA -0.244 52.855 53.050 0.081 0.000 0.803 204 N CB 1.897 40.427 38.487 0.072 0.000 1.372 204 N HN 0.108 nan 8.380 nan 0.000 0.500 205 A N 1.853 124.690 122.820 0.029 0.000 2.410 205 A HA 0.541 4.782 4.320 -0.132 0.000 0.289 205 A C -1.191 176.390 177.584 -0.005 0.000 1.200 205 A CA -0.526 51.514 52.037 0.006 0.000 0.751 205 A CB -0.017 18.978 19.000 -0.009 0.000 1.161 205 A HN 0.559 nan 8.150 nan 0.000 0.459 206 L N 4.709 125.936 121.223 0.006 0.000 2.255 206 L HA 0.374 4.635 4.340 -0.132 0.000 0.289 206 L C -1.687 175.183 176.870 0.000 0.000 1.046 206 L CA -1.725 53.129 54.840 0.024 0.000 0.816 206 L CB 1.778 43.884 42.059 0.078 0.000 1.197 206 L HN 0.506 nan 8.230 nan 0.000 0.427 207 P HA -0.002 nan 4.420 nan 0.000 0.246 207 P C -0.571 176.726 177.300 -0.006 0.000 1.686 207 P CA 0.166 63.256 63.100 -0.017 0.000 0.867 207 P CB 0.187 31.883 31.700 -0.007 0.000 1.733 208 Q N 0.811 120.597 119.800 -0.024 0.000 2.268 208 Q HA 0.511 4.772 4.340 -0.132 0.000 0.266 208 Q C -1.704 174.241 176.000 -0.092 0.000 1.006 208 Q CA -0.641 55.098 55.803 -0.106 0.000 0.824 208 Q CB 2.013 30.734 28.738 -0.029 0.000 1.306 208 Q HN 0.106 nan 8.270 nan 0.000 0.424 209 I N 3.435 123.920 120.570 -0.141 0.000 2.534 209 I HA 0.350 4.441 4.170 -0.132 0.000 0.288 209 I C -0.513 175.552 176.117 -0.088 0.000 1.077 209 I CA -0.554 60.699 61.300 -0.079 0.000 1.051 209 I CB 1.893 39.856 38.000 -0.060 0.000 1.234 209 I HN 0.812 nan 8.210 nan 0.000 0.425 210 D N 2.341 122.720 120.400 -0.035 0.000 9.601 210 D HA -0.157 4.404 4.640 -0.132 0.000 0.351 210 D C -0.619 175.651 176.300 -0.051 0.000 2.917 210 D CA 0.739 54.742 54.000 0.005 0.000 2.218 210 D CB 0.405 41.252 40.800 0.078 0.000 1.166 210 D HN 0.351 nan 8.370 nan 0.000 1.105 211 V N -1.083 118.866 119.914 0.059 0.000 3.083 211 V HA 0.596 4.637 4.120 -0.132 0.000 0.306 211 V C 0.874 176.943 176.094 -0.041 0.000 1.077 211 V CA -0.598 61.739 62.300 0.060 0.000 1.073 211 V CB 0.423 32.350 31.823 0.174 0.000 1.081 211 V HN 0.357 nan 8.190 nan 0.000 0.474 212 F N 1.622 121.586 119.950 0.024 0.000 2.459 212 F HA 0.490 4.938 4.527 -0.132 0.000 0.346 212 F C 1.330 177.050 175.800 -0.133 0.000 1.128 212 F CA 0.459 58.434 58.000 -0.042 0.000 1.268 212 F CB 1.177 40.160 39.000 -0.028 0.000 1.161 212 F HN 0.905 nan 8.300 nan 0.000 0.583 213 T N -2.127 112.407 114.554 -0.034 0.000 2.897 213 T HA 0.208 4.479 4.350 -0.132 0.000 0.278 213 T C 0.724 175.418 174.700 -0.011 0.000 0.981 213 T CA -0.843 61.144 62.100 -0.188 0.000 0.973 213 T CB 1.082 69.700 68.868 -0.417 0.000 1.092 213 T HN 0.466 nan 8.240 nan 0.000 0.543 214 D N 0.964 121.346 120.400 -0.030 0.000 2.265 214 D HA -0.105 4.456 4.640 -0.132 0.000 0.208 214 D C 1.540 177.856 176.300 0.026 0.000 0.977 214 D CA 1.217 55.219 54.000 0.003 0.000 0.871 214 D CB -0.238 40.560 40.800 -0.003 0.000 0.925 214 D HN 0.771 nan 8.370 nan 0.000 0.485 215 N N -0.347 118.382 118.700 0.049 0.000 2.268 215 N HA -0.060 4.601 4.740 -0.132 0.000 0.204 215 N C -0.217 175.415 175.510 0.203 0.000 1.124 215 N CA 0.241 53.356 53.050 0.109 0.000 0.838 215 N CB 0.465 39.006 38.487 0.090 0.000 0.994 215 N HN -0.199 nan 8.380 nan 0.000 0.489 216 D N -2.130 118.369 120.400 0.164 0.000 2.748 216 D HA -0.204 4.357 4.640 -0.132 0.000 0.189 216 D C -0.896 175.547 176.300 0.238 0.000 0.982 216 D CA 0.892 54.984 54.000 0.154 0.000 1.017 216 D CB -1.706 39.109 40.800 0.025 0.000 1.076 216 D HN 0.469 nan 8.370 nan 0.000 0.446 217 Y N 0.994 121.362 120.300 0.112 0.000 2.304 217 Y HA 0.352 4.823 4.550 -0.132 0.000 0.327 217 Y C 1.857 177.745 175.900 -0.020 0.000 1.209 217 Y CA 0.160 58.293 58.100 0.055 0.000 1.299 217 Y CB 0.844 39.298 38.460 -0.009 0.000 1.249 217 Y HN -0.094 nan 8.280 nan 0.000 0.519 218 T N -1.636 112.891 114.554 -0.045 0.000 2.816 218 T HA 0.057 4.328 4.350 -0.132 0.000 0.282 218 T C 0.698 175.340 174.700 -0.097 0.000 0.993 218 T CA -0.300 61.651 62.100 -0.249 0.000 0.994 218 T CB 0.424 69.027 68.868 -0.442 0.000 1.025 218 T HN 0.571 nan 8.240 nan 0.000 0.529 219 Y N 0.196 120.466 120.300 -0.051 0.000 2.224 219 Y HA -0.028 4.443 4.550 -0.133 0.000 0.289 219 Y C 2.759 178.651 175.900 -0.013 0.000 1.146 219 Y CA 1.926 60.016 58.100 -0.016 0.000 1.182 219 Y CB -0.594 37.857 38.460 -0.015 0.000 0.983 219 Y HN 0.876 nan 8.280 nan 0.000 0.524 220 E N 0.559 120.834 120.200 0.125 0.000 2.085 220 E HA -0.229 4.042 4.350 -0.132 0.000 0.194 220 E C 1.828 178.469 176.600 0.068 0.000 0.994 220 E CA 1.942 58.386 56.400 0.073 0.000 0.801 220 E CB -0.141 29.571 29.700 0.020 0.000 0.743 220 E HN 0.533 nan 8.360 nan 0.000 0.453 221 E N -0.979 119.261 120.200 0.066 0.000 2.106 221 E HA -0.146 4.125 4.350 -0.132 0.000 0.192 221 E C 1.814 178.465 176.600 0.084 0.000 0.984 221 E CA 1.147 57.611 56.400 0.107 0.000 0.806 221 E CB -0.019 29.804 29.700 0.204 0.000 0.750 221 E HN 0.320 nan 8.360 nan 0.000 0.458 222 M N 0.314 119.953 119.600 0.066 0.000 2.388 222 M HA -0.020 4.381 4.480 -0.132 0.000 0.265 222 M C 1.710 178.039 176.300 0.049 0.000 1.088 222 M CA 1.168 56.479 55.300 0.017 0.000 1.134 222 M CB -0.334 32.259 32.600 -0.011 0.000 1.384 222 M HN -0.046 nan 8.290 nan 0.000 0.447 223 K N 0.065 120.518 120.400 0.088 0.000 2.026 223 K HA -0.053 4.188 4.320 -0.132 0.000 0.208 223 K C 2.061 178.688 176.600 0.045 0.000 1.048 223 K CA 1.277 57.607 56.287 0.071 0.000 0.929 223 K CB -0.140 32.406 32.500 0.077 0.000 0.713 223 K HN 0.266 nan 8.250 nan 0.000 0.439 224 M N 0.329 119.956 119.600 0.046 0.000 2.080 224 M HA -0.194 4.207 4.480 -0.132 0.000 0.260 224 M C 2.247 178.560 176.300 0.022 0.000 1.068 224 M CA 1.683 57.006 55.300 0.038 0.000 1.109 224 M CB -0.738 31.890 32.600 0.046 0.000 1.342 224 M HN 0.180 nan 8.290 nan 0.000 0.405 225 T N 0.825 115.383 114.554 0.008 0.000 2.607 225 T HA -0.173 4.097 4.350 -0.132 0.000 0.267 225 T C 1.827 176.519 174.700 -0.012 0.000 1.049 225 T CA 1.638 63.727 62.100 -0.018 0.000 1.162 225 T CB -0.148 68.680 68.868 -0.068 0.000 0.863 225 T HN 0.377 nan 8.240 nan 0.000 0.424 226 K N 0.479 120.876 120.400 -0.006 0.000 2.137 226 K HA 0.072 4.312 4.320 -0.132 0.000 0.202 226 K C 2.436 179.040 176.600 0.005 0.000 1.052 226 K CA 0.751 57.036 56.287 -0.002 0.000 0.961 226 K CB 0.006 32.507 32.500 0.002 0.000 0.741 226 K HN 0.368 nan 8.250 nan 0.000 0.452 227 E N 0.367 120.575 120.200 0.013 0.000 2.153 227 E HA -0.133 4.138 4.350 -0.132 0.000 0.194 227 E C 1.775 178.383 176.600 0.013 0.000 0.988 227 E CA 1.309 57.718 56.400 0.015 0.000 0.811 227 E CB -0.004 29.708 29.700 0.021 0.000 0.746 227 E HN 0.220 nan 8.360 nan 0.000 0.466 228 T N 1.079 115.639 114.554 0.011 0.000 2.652 228 T HA -0.178 4.092 4.350 -0.132 0.000 0.267 228 T C 1.711 176.414 174.700 0.004 0.000 1.039 228 T CA 1.397 63.501 62.100 0.007 0.000 1.153 228 T CB -0.125 68.746 68.868 0.006 0.000 0.863 228 T HN 0.087 nan 8.240 nan 0.000 0.428 229 K N 0.763 121.164 120.400 0.001 0.000 2.063 229 K HA -0.104 4.137 4.320 -0.132 0.000 0.208 229 K C 2.381 178.983 176.600 0.004 0.000 1.048 229 K CA 1.280 57.567 56.287 -0.001 0.000 0.928 229 K CB -0.096 32.401 32.500 -0.005 0.000 0.713 229 K HN 0.235 nan 8.250 nan 0.000 0.442 230 K N 1.081 121.484 120.400 0.006 0.000 2.025 230 K HA -0.082 4.159 4.320 -0.132 0.000 0.207 230 K C 2.015 178.624 176.600 0.015 0.000 1.049 230 K CA 1.132 57.425 56.287 0.010 0.000 0.933 230 K CB -0.031 32.476 32.500 0.011 0.000 0.714 230 K HN 0.010 nan 8.250 nan 0.000 0.438 231 I N 0.820 121.399 120.570 0.015 0.000 2.179 231 I HA -0.281 3.810 4.170 -0.132 0.000 0.242 231 I C 2.308 178.437 176.117 0.020 0.000 1.088 231 I CA 1.381 62.693 61.300 0.019 0.000 1.357 231 I CB -0.070 37.941 38.000 0.018 0.000 1.051 231 I HN 0.264 nan 8.210 nan 0.000 0.409 232 M N -0.444 119.163 119.600 0.012 0.000 2.595 232 M HA -0.011 4.390 4.480 -0.132 0.000 0.248 232 M C -0.061 176.243 176.300 0.008 0.000 1.119 232 M CA 0.637 55.941 55.300 0.007 0.000 1.079 232 M CB 0.010 32.608 32.600 -0.003 0.000 1.472 232 M HN 0.124 nan 8.290 nan 0.000 0.501 233 E N 1.545 121.751 120.200 0.011 0.000 2.320 233 E HA -0.207 4.064 4.350 -0.132 0.000 0.234 233 E C -0.461 176.141 176.600 0.004 0.000 1.183 233 E CA 0.326 56.733 56.400 0.010 0.000 0.713 233 E CB -1.489 28.221 29.700 0.017 0.000 1.226 233 E HN 0.339 nan 8.360 nan 0.000 0.382 234 D N 0.028 120.429 120.400 0.001 0.000 2.365 234 D HA 0.104 4.665 4.640 -0.132 0.000 0.235 234 D C -0.061 176.237 176.300 -0.003 0.000 1.368 234 D CA -0.474 53.525 54.000 -0.002 0.000 1.001 234 D CB 0.817 41.614 40.800 -0.004 0.000 1.364 234 D HN -0.064 nan 8.370 nan 0.000 0.577 235 D N 0.891 121.289 120.400 -0.004 0.000 2.363 235 D HA -0.087 4.474 4.640 -0.132 0.000 0.220 235 D C 1.556 177.852 176.300 -0.007 0.000 0.994 235 D CA 0.500 54.497 54.000 -0.006 0.000 0.890 235 D CB 0.541 41.338 40.800 -0.006 0.000 0.906 235 D HN 0.397 nan 8.370 nan 0.000 0.530 236 S N -0.057 115.639 115.700 -0.005 0.000 2.528 236 S HA 0.045 4.435 4.470 -0.132 0.000 0.219 236 S C 1.011 175.609 174.600 -0.004 0.000 0.985 236 S CA -0.317 57.880 58.200 -0.004 0.000 0.914 236 S CB -0.154 63.045 63.200 -0.003 0.000 0.776 236 S HN 0.076 nan 8.310 nan 0.000 0.526 237 I N 3.047 123.614 120.570 -0.005 0.000 2.494 237 I HA 0.223 4.314 4.170 -0.132 0.000 0.289 237 I C 0.716 176.830 176.117 -0.005 0.000 1.106 237 I CA -0.312 60.985 61.300 -0.005 0.000 1.369 237 I CB 0.392 38.388 38.000 -0.007 0.000 1.410 237 I HN 0.255 nan 8.210 nan 0.000 0.523 238 A N 7.411 130.231 122.820 -0.001 0.000 2.444 238 A HA 0.497 4.737 4.320 -0.132 0.000 0.273 238 A C -0.214 177.375 177.584 0.008 0.000 1.136 238 A CA -0.185 51.853 52.037 0.002 0.000 0.799 238 A CB 0.074 19.081 19.000 0.012 0.000 1.081 238 A HN 0.505 nan 8.150 nan 0.000 0.509 239 V N 3.024 122.937 119.914 -0.002 0.000 2.483 239 V HA 0.519 4.560 4.120 -0.132 0.000 0.297 239 V C 0.007 176.103 176.094 0.003 0.000 1.027 239 V CA -0.358 61.948 62.300 0.009 0.000 0.855 239 V CB 1.787 33.611 31.823 0.002 0.000 0.995 239 V HN 0.858 nan 8.190 nan 0.000 0.424 240 S N 2.913 118.644 115.700 0.052 0.000 2.521 240 S HA 0.897 5.288 4.470 -0.132 0.000 0.295 240 S C -0.236 174.454 174.600 0.149 0.000 1.098 240 S CA -0.444 57.817 58.200 0.101 0.000 0.999 240 S CB 1.954 65.252 63.200 0.162 0.000 1.034 240 S HN 1.087 nan 8.310 nan 0.000 0.483 241 A N 1.955 124.897 122.820 0.202 0.000 2.374 241 A HA 0.840 5.081 4.320 -0.132 0.000 0.317 241 A C -0.552 177.125 177.584 0.154 0.000 1.094 241 A CA -0.685 51.443 52.037 0.153 0.000 0.765 241 A CB 1.330 20.396 19.000 0.110 0.000 1.268 241 A HN 0.581 nan 8.150 nan 0.000 0.438 242 T N 1.436 116.035 114.554 0.075 0.000 2.815 242 T HA 0.441 4.712 4.350 -0.132 0.000 0.289 242 T C -0.867 173.822 174.700 -0.018 0.000 1.000 242 T CA -0.122 61.984 62.100 0.010 0.000 0.958 242 T CB 0.254 69.112 68.868 -0.018 0.000 0.944 242 T HN 0.669 nan 8.240 nan 0.000 0.442 243 C N 4.159 123.437 119.300 -0.038 0.000 2.281 243 C HA 0.783 5.164 4.460 -0.132 0.000 0.325 243 C C 0.224 175.157 174.990 -0.094 0.000 1.282 243 C CA -0.824 58.156 59.018 -0.063 0.000 1.640 243 C CB -0.133 27.579 27.740 -0.048 0.000 2.288 243 C HN 0.664 nan 8.230 nan 0.000 0.507 244 V N 3.530 123.369 119.914 -0.125 0.000 2.735 244 V HA 0.578 4.619 4.120 -0.132 0.000 0.310 244 V C -0.191 175.838 176.094 -0.109 0.000 1.061 244 V CA -0.701 61.524 62.300 -0.125 0.000 0.913 244 V CB 2.007 33.715 31.823 -0.190 0.000 1.005 244 V HN 0.764 nan 8.190 nan 0.000 0.428 245 R N 3.706 124.167 120.500 -0.064 0.000 2.312 245 R HA 0.754 5.014 4.340 -0.132 0.000 0.311 245 R C -0.674 175.620 176.300 -0.009 0.000 1.004 245 R CA -0.247 55.832 56.100 -0.035 0.000 0.902 245 R CB 0.876 31.173 30.300 -0.005 0.000 1.073 245 R HN 0.808 nan 8.270 nan 0.000 0.457 246 I N 0.297 120.876 120.570 0.016 0.000 3.002 246 I HA 0.661 4.752 4.170 -0.132 0.000 0.310 246 I C -2.233 173.906 176.117 0.036 0.000 1.087 246 I CA -3.213 58.112 61.300 0.041 0.000 1.017 246 I CB 2.808 40.864 38.000 0.094 0.000 1.226 246 I HN 0.464 nan 8.210 nan 0.000 0.443 247 P HA 0.240 nan 4.420 nan 0.000 0.230 247 P C -0.822 176.472 177.300 -0.009 0.000 1.791 247 P CA 0.023 63.102 63.100 -0.036 0.000 1.020 247 P CB 0.004 31.617 31.700 -0.144 0.000 1.977 248 V N 2.723 122.659 119.914 0.036 0.000 2.604 248 V HA 0.224 4.265 4.120 -0.132 0.000 0.305 248 V C 1.500 177.630 176.094 0.061 0.000 1.043 248 V CA -0.532 61.804 62.300 0.060 0.000 0.888 248 V CB 2.440 34.328 31.823 0.107 0.000 0.995 248 V HN 0.218 nan 8.190 nan 0.000 0.429 249 L N 1.834 123.086 121.223 0.048 0.000 2.068 249 L HA 0.141 4.402 4.340 -0.132 0.000 0.204 249 L C 0.994 177.899 176.870 0.058 0.000 1.076 249 L CA 1.341 56.207 54.840 0.043 0.000 0.753 249 L CB 0.188 42.262 42.059 0.026 0.000 0.910 249 L HN 0.661 nan 8.230 nan 0.000 0.439 250 S N -1.669 114.066 115.700 0.058 0.000 2.546 250 S HA 0.719 5.109 4.470 -0.132 0.000 0.274 250 S C -1.348 173.289 174.600 0.061 0.000 1.121 250 S CA -0.068 58.160 58.200 0.046 0.000 0.887 250 S CB 1.785 64.998 63.200 0.021 0.000 1.094 250 S HN 0.382 nan 8.310 nan 0.000 0.474 251 A N 3.076 125.915 122.820 0.032 0.000 2.435 251 A HA 0.106 4.347 4.320 -0.132 0.000 0.686 251 A C -1.204 176.484 177.584 0.173 0.000 0.138 251 A CA -0.483 51.583 52.037 0.047 0.000 0.025 251 A CB -1.632 17.412 19.000 0.073 0.000 3.974 251 A HN 0.836 nan 8.150 nan 0.000 0.548 252 H N 1.269 120.357 119.070 0.030 0.000 2.525 252 H HA 0.742 5.218 4.556 -0.133 0.000 0.339 252 H C 0.545 175.830 175.328 -0.073 0.000 1.109 252 H CA 0.089 56.143 56.048 0.010 0.000 1.352 252 H CB 1.506 31.276 29.762 0.013 0.000 1.461 252 H HN 0.730 nan 8.280 nan 0.000 0.533 253 S N 2.113 117.800 115.700 -0.022 0.000 2.513 253 S HA 0.463 4.854 4.470 -0.132 0.000 0.299 253 S C -0.415 173.919 174.600 -0.443 0.000 1.087 253 S CA -1.001 56.922 58.200 -0.461 0.000 1.012 253 S CB 1.770 64.563 63.200 -0.679 0.000 1.044 253 S HN 0.538 nan 8.310 nan 0.000 0.485 254 E N 0.907 120.710 120.200 -0.661 0.000 2.246 254 E HA 0.358 4.629 4.350 -0.132 0.000 0.266 254 E C -1.205 175.296 176.600 -0.164 0.000 0.880 254 E CA -0.524 55.736 56.400 -0.233 0.000 0.762 254 E CB 1.956 31.609 29.700 -0.078 0.000 1.180 254 E HN 0.411 nan 8.360 nan 0.000 0.416 255 S N 2.418 118.274 115.700 0.260 0.000 2.422 255 S HA 0.236 4.626 4.470 -0.132 0.000 0.283 255 S C -0.516 174.254 174.600 0.284 0.000 1.163 255 S CA -0.492 57.961 58.200 0.421 0.000 1.054 255 S CB 0.088 63.616 63.200 0.546 0.000 0.967 255 S HN 0.302 nan 8.310 nan 0.000 0.499 256 V N 7.302 127.360 119.914 0.241 0.000 2.378 256 V HA 0.358 4.399 4.120 -0.132 0.000 0.288 256 V C -0.705 175.493 176.094 0.173 0.000 1.016 256 V CA -0.815 61.587 62.300 0.169 0.000 0.840 256 V CB 0.955 32.832 31.823 0.090 0.000 0.994 256 V HN 0.851 nan 8.190 nan 0.000 0.431 257 Y N 7.086 127.386 120.300 0.000 0.000 2.342 257 Y HA 0.787 5.261 4.550 -0.126 0.000 0.334 257 Y C -0.109 175.725 175.900 -0.110 0.000 1.067 257 Y CA -0.928 57.073 58.100 -0.167 0.000 1.128 257 Y CB 1.345 39.680 38.460 -0.209 0.000 1.200 257 Y HN 0.669 nan 8.280 nan 0.000 0.464 258 I N 1.662 121.775 120.570 -0.760 0.000 2.934 258 I HA 0.656 4.747 4.170 -0.132 0.000 0.306 258 I C -1.462 174.177 176.117 -0.797 0.000 1.110 258 I CA -1.107 59.852 61.300 -0.568 0.000 1.019 258 I CB 2.690 40.527 38.000 -0.272 0.000 1.227 258 I HN 0.551 nan 8.210 nan 0.000 0.434 259 E N 3.000 122.944 120.200 -0.426 0.000 2.191 259 E HA 0.336 4.606 4.350 -0.132 0.000 0.263 259 E C -0.655 175.862 176.600 -0.138 0.000 0.881 259 E CA -0.754 55.482 56.400 -0.274 0.000 0.757 259 E CB 2.192 31.805 29.700 -0.144 0.000 1.147 259 E HN 0.799 nan 8.360 nan 0.000 0.414 260 T N -0.164 114.325 114.554 -0.109 0.000 2.816 260 T HA 0.221 4.492 4.350 -0.132 0.000 0.282 260 T C 1.007 175.711 174.700 0.007 0.000 0.993 260 T CA -0.559 61.525 62.100 -0.026 0.000 0.994 260 T CB 1.477 70.346 68.868 0.002 0.000 1.025 260 T HN 0.308 nan 8.240 nan 0.000 0.529 261 K N 0.007 120.436 120.400 0.049 0.000 2.044 261 K HA 0.077 4.317 4.320 -0.132 0.000 0.204 261 K C 0.651 177.288 176.600 0.063 0.000 1.049 261 K CA 0.786 57.102 56.287 0.047 0.000 0.945 261 K CB 0.126 32.653 32.500 0.046 0.000 0.724 261 K HN 0.579 nan 8.250 nan 0.000 0.440 262 E N 0.899 121.170 120.200 0.117 0.000 2.222 262 E HA 0.192 4.463 4.350 -0.132 0.000 0.267 262 E C -0.685 175.969 176.600 0.090 0.000 0.963 262 E CA -0.713 55.763 56.400 0.127 0.000 0.837 262 E CB 1.995 31.811 29.700 0.193 0.000 1.183 262 E HN -0.218 nan 8.360 nan 0.000 0.403 263 V N 1.525 121.454 119.914 0.026 0.000 2.493 263 V HA 0.121 4.162 4.120 -0.132 0.000 0.292 263 V C 0.332 176.267 176.094 -0.264 0.000 1.016 263 V CA 0.096 62.346 62.300 -0.084 0.000 1.097 263 V CB 0.189 31.977 31.823 -0.057 0.000 0.947 263 V HN 0.653 nan 8.190 nan 0.000 0.479 264 A N 8.323 130.832 122.820 -0.520 0.000 2.253 264 A HA 0.734 4.975 4.320 -0.132 0.000 0.316 264 A C -2.399 174.709 177.584 -0.793 0.000 1.327 264 A CA -1.713 49.583 52.037 -1.235 0.000 0.917 264 A CB 0.433 18.698 19.000 -1.226 0.000 1.162 264 A HN 0.677 nan 8.150 nan 0.000 0.535 265 P HA 0.117 nan 4.420 nan 0.000 0.271 265 P C 0.989 178.110 177.300 -0.297 0.000 1.220 265 P CA -0.402 62.508 63.100 -0.317 0.000 0.768 265 P CB 0.559 32.172 31.700 -0.145 0.000 0.848 266 I N 1.890 122.354 120.570 -0.177 0.000 2.286 266 I HA -0.174 3.917 4.170 -0.132 0.000 0.248 266 I C 1.776 177.858 176.117 -0.058 0.000 1.115 266 I CA 1.624 62.853 61.300 -0.118 0.000 1.392 266 I CB -1.036 36.929 38.000 -0.059 0.000 1.065 266 I HN 0.419 nan 8.210 nan 0.000 0.418 267 E N 0.916 121.098 120.200 -0.029 0.000 2.150 267 E HA -0.172 4.099 4.350 -0.132 0.000 0.193 267 E C 2.057 178.684 176.600 0.045 0.000 0.985 267 E CA 0.864 57.274 56.400 0.016 0.000 0.814 267 E CB -0.100 29.616 29.700 0.026 0.000 0.752 267 E HN 0.581 nan 8.360 nan 0.000 0.466 268 E N 0.163 120.387 120.200 0.040 0.000 2.112 268 E HA -0.059 4.211 4.350 -0.132 0.000 0.190 268 E C 2.217 178.954 176.600 0.227 0.000 0.979 268 E CA 0.537 57.036 56.400 0.165 0.000 0.814 268 E CB 0.137 30.002 29.700 0.275 0.000 0.762 268 E HN 0.013 nan 8.360 nan 0.000 0.460 269 V N 2.031 121.938 119.914 -0.011 0.000 2.287 269 V HA -0.302 3.739 4.120 -0.132 0.000 0.248 269 V C 2.143 178.298 176.094 0.102 0.000 1.053 269 V CA 1.894 64.197 62.300 0.005 0.000 1.027 269 V CB -0.383 31.324 31.823 -0.195 0.000 0.646 269 V HN 0.203 nan 8.190 nan 0.000 0.447 270 K N 0.142 120.583 120.400 0.068 0.000 2.063 270 K HA -0.165 4.076 4.320 -0.132 0.000 0.208 270 K C 2.277 178.944 176.600 0.111 0.000 1.048 270 K CA 1.575 57.915 56.287 0.087 0.000 0.928 270 K CB -0.446 32.097 32.500 0.073 0.000 0.713 270 K HN 0.493 nan 8.250 nan 0.000 0.442 271 A N 1.455 124.348 122.820 0.122 0.000 1.898 271 A HA -0.077 4.164 4.320 -0.132 0.000 0.216 271 A C 2.379 180.050 177.584 0.146 0.000 1.181 271 A CA 1.710 53.821 52.037 0.125 0.000 0.620 271 A CB -0.661 18.410 19.000 0.119 0.000 0.819 271 A HN 0.328 nan 8.150 nan 0.000 0.442 272 A N -0.156 122.780 122.820 0.193 0.000 1.902 272 A HA -0.073 4.168 4.320 -0.132 0.000 0.217 272 A C 2.128 179.817 177.584 0.176 0.000 1.181 272 A CA 1.549 53.700 52.037 0.190 0.000 0.623 272 A CB -0.545 18.613 19.000 0.264 0.000 0.818 272 A HN 0.492 nan 8.150 nan 0.000 0.443 273 I N -0.471 120.193 120.570 0.156 0.000 2.233 273 I HA -0.224 3.866 4.170 -0.132 0.000 0.243 273 I C 2.984 179.198 176.117 0.162 0.000 1.093 273 I CA 0.909 62.292 61.300 0.137 0.000 1.380 273 I CB -0.323 37.739 38.000 0.103 0.000 1.067 273 I HN 0.346 nan 8.210 nan 0.000 0.413 274 A N 0.714 123.616 122.820 0.137 0.000 1.948 274 A HA -0.230 4.011 4.320 -0.132 0.000 0.220 274 A C 2.357 180.013 177.584 0.120 0.000 1.177 274 A CA 2.123 54.232 52.037 0.120 0.000 0.636 274 A CB -0.794 18.267 19.000 0.102 0.000 0.815 274 A HN 0.463 nan 8.150 nan 0.000 0.449 275 A N -2.301 120.600 122.820 0.134 0.000 2.208 275 A HA 0.377 4.617 4.320 -0.132 0.000 0.209 275 A C 0.573 178.242 177.584 0.142 0.000 1.161 275 A CA -0.235 51.871 52.037 0.115 0.000 0.782 275 A CB -0.365 18.695 19.000 0.099 0.000 0.816 275 A HN 0.412 nan 8.150 nan 0.000 0.477 276 F N 1.325 121.292 119.950 0.029 0.000 2.427 276 F HA 0.439 4.885 4.527 -0.136 0.000 0.352 276 F C -2.336 173.474 175.800 0.016 0.000 1.100 276 F CA -2.683 55.329 58.000 0.021 0.000 1.191 276 F CB 0.834 39.849 39.000 0.024 0.000 1.128 276 F HN -0.053 nan 8.300 nan 0.000 0.533 277 P HA 0.215 nan 4.420 nan 0.000 0.268 277 P C 0.412 177.621 177.300 -0.152 0.000 1.204 277 P CA 1.091 64.011 63.100 -0.301 0.000 0.768 277 P CB 0.715 32.176 31.700 -0.398 0.000 0.842 278 G N 1.835 110.621 108.800 -0.023 0.000 2.253 278 G HA2 -0.181 3.700 3.960 -0.132 0.000 0.251 278 G HA3 -0.181 3.700 3.960 -0.132 0.000 0.251 278 G C 0.292 175.200 174.900 0.013 0.000 0.998 278 G CA 0.060 45.184 45.100 0.040 0.000 0.621 278 G HN 0.884 nan 8.290 nan 0.000 0.524 279 A N 0.058 122.923 122.820 0.074 0.000 2.288 279 A HA 0.783 5.024 4.320 -0.132 0.000 0.320 279 A C -0.293 177.300 177.584 0.015 0.000 1.217 279 A CA -0.166 51.903 52.037 0.055 0.000 0.840 279 A CB 1.910 21.023 19.000 0.189 0.000 1.179 279 A HN 1.113 nan 8.150 nan 0.000 0.504 280 V N 3.877 123.756 119.914 -0.059 0.000 2.409 280 V HA 0.247 4.288 4.120 -0.132 0.000 0.291 280 V C -0.249 175.943 176.094 0.164 0.000 1.020 280 V CA -0.548 61.779 62.300 0.045 0.000 0.848 280 V CB 1.298 33.145 31.823 0.041 0.000 0.990 280 V HN 0.840 nan 8.190 nan 0.000 0.430 281 L N 5.183 126.497 121.223 0.152 0.000 2.500 281 L HA 0.283 4.544 4.340 -0.132 0.000 0.272 281 L C 0.437 177.416 176.870 0.181 0.000 1.149 281 L CA 0.993 55.929 54.840 0.160 0.000 0.897 281 L CB 0.112 42.245 42.059 0.124 0.000 1.178 281 L HN 0.698 nan 8.230 nan 0.000 0.473 282 E N 4.004 124.328 120.200 0.207 0.000 3.037 282 E HA 0.204 4.475 4.350 -0.132 0.000 0.220 282 E C -1.278 175.418 176.600 0.160 0.000 1.142 282 E CA -0.142 56.360 56.400 0.171 0.000 0.888 282 E CB 0.547 30.360 29.700 0.187 0.000 1.329 282 E HN 0.451 nan 8.360 nan 0.000 0.409 283 D N 2.120 122.596 120.400 0.127 0.000 2.330 283 D HA 0.143 4.703 4.640 -0.132 0.000 0.249 283 D C -1.609 174.751 176.300 0.100 0.000 1.306 283 D CA -0.370 53.709 54.000 0.131 0.000 0.956 283 D CB 0.787 41.668 40.800 0.135 0.000 1.261 283 D HN 0.159 nan 8.370 nan 0.000 0.544 284 D N 3.022 123.476 120.400 0.091 0.000 2.472 284 D HA 0.047 4.607 4.640 -0.132 0.000 0.248 284 D C 1.461 177.823 176.300 0.103 0.000 1.271 284 D CA -0.478 53.582 54.000 0.100 0.000 0.888 284 D CB 1.011 41.870 40.800 0.097 0.000 1.337 284 D HN 0.095 nan 8.370 nan 0.000 0.526 285 V N 1.386 121.359 119.914 0.099 0.000 2.626 285 V HA -0.042 3.999 4.120 -0.132 0.000 0.252 285 V C 2.265 178.381 176.094 0.036 0.000 1.067 285 V CA 1.623 63.978 62.300 0.092 0.000 1.081 285 V CB -0.971 30.905 31.823 0.089 0.000 0.686 285 V HN 0.397 nan 8.190 nan 0.000 0.468 286 A N 0.140 122.968 122.820 0.014 0.000 2.042 286 A HA -0.245 3.996 4.320 -0.132 0.000 0.222 286 A C 1.755 179.145 177.584 -0.324 0.000 1.167 286 A CA 2.386 54.350 52.037 -0.120 0.000 0.649 286 A CB -0.871 18.072 19.000 -0.095 0.000 0.809 286 A HN 0.854 nan 8.150 nan 0.000 0.457 287 H N -1.843 117.214 119.070 -0.022 0.000 2.649 287 H HA 0.329 4.806 4.556 -0.132 0.000 0.258 287 H C -0.270 175.004 175.328 -0.091 0.000 1.165 287 H CA -0.061 55.959 56.048 -0.046 0.000 1.006 287 H CB 0.186 29.920 29.762 -0.047 0.000 1.743 287 H HN 0.566 nan 8.280 nan 0.000 0.609 288 Q N 0.725 120.516 119.800 -0.015 0.000 2.434 288 Q HA -0.168 4.093 4.340 -0.132 0.000 0.299 288 Q C -0.638 175.076 176.000 -0.477 0.000 1.286 288 Q CA 0.302 56.041 55.803 -0.108 0.000 0.872 288 Q CB -0.996 27.701 28.738 -0.068 0.000 1.193 288 Q HN 0.436 nan 8.270 nan 0.000 0.466 289 I N 1.511 121.911 120.570 -0.283 0.000 2.331 289 I HA 0.394 4.485 4.170 -0.132 0.000 0.292 289 I C 0.109 176.081 176.117 -0.241 0.000 0.998 289 I CA -0.252 60.843 61.300 -0.341 0.000 1.267 289 I CB -0.001 37.936 38.000 -0.106 0.000 1.386 289 I HN 0.169 nan 8.210 nan 0.000 0.476 290 Y N 4.547 124.874 120.300 0.045 0.000 2.662 290 Y HA 0.563 5.033 4.550 -0.133 0.000 0.334 290 Y C -3.128 172.847 175.900 0.126 0.000 1.185 290 Y CA -3.303 54.851 58.100 0.091 0.000 1.074 290 Y CB 0.173 38.655 38.460 0.038 0.000 1.330 290 Y HN 0.289 nan 8.280 nan 0.000 0.458 291 P HA 0.184 nan 4.420 nan 0.000 0.265 291 P C -1.195 176.379 177.300 0.457 0.000 1.193 291 P CA 0.254 63.570 63.100 0.360 0.000 0.765 291 P CB 0.554 32.490 31.700 0.393 0.000 0.823 292 Q N 1.240 121.175 119.800 0.224 0.000 2.347 292 Q HA 0.533 4.794 4.340 -0.132 0.000 0.271 292 Q C 0.874 176.950 176.000 0.126 0.000 1.064 292 Q CA -0.788 55.157 55.803 0.237 0.000 0.800 292 Q CB 2.159 30.994 28.738 0.162 0.000 1.304 292 Q HN 0.367 nan 8.270 nan 0.000 0.438 293 A N 2.907 125.821 122.820 0.157 0.000 1.892 293 A HA -0.233 4.008 4.320 -0.132 0.000 0.218 293 A C 1.802 179.426 177.584 0.066 0.000 1.188 293 A CA 2.276 54.378 52.037 0.108 0.000 0.631 293 A CB -0.973 18.104 19.000 0.128 0.000 0.822 293 A HN 0.883 nan 8.150 nan 0.000 0.447 294 I N -2.684 117.921 120.570 0.058 0.000 2.361 294 I HA -0.211 3.880 4.170 -0.132 0.000 0.251 294 I C 1.506 177.620 176.117 -0.004 0.000 1.133 294 I CA 2.070 63.388 61.300 0.030 0.000 1.413 294 I CB -0.574 37.445 38.000 0.031 0.000 1.073 294 I HN 0.114 nan 8.210 nan 0.000 0.424 295 N N 1.697 120.373 118.700 -0.039 0.000 2.446 295 N HA 0.075 4.736 4.740 -0.132 0.000 0.179 295 N C 1.836 177.252 175.510 -0.158 0.000 1.054 295 N CA 1.308 54.289 53.050 -0.115 0.000 0.905 295 N CB 0.041 38.416 38.487 -0.186 0.000 0.973 295 N HN 0.569 nan 8.380 nan 0.000 0.448 296 A N 0.410 123.180 122.820 -0.084 0.000 2.081 296 A HA 0.128 4.368 4.320 -0.132 0.000 0.214 296 A C 0.879 178.535 177.584 0.119 0.000 1.158 296 A CA -0.060 52.016 52.037 0.065 0.000 0.724 296 A CB 0.004 19.129 19.000 0.207 0.000 0.826 296 A HN 0.003 nan 8.150 nan 0.000 0.463 297 V N 0.581 120.529 119.914 0.055 0.000 2.557 297 V HA 0.365 4.405 4.120 -0.132 0.000 0.301 297 V C 1.644 177.758 176.094 0.034 0.000 1.026 297 V CA 1.399 63.724 62.300 0.042 0.000 1.137 297 V CB -0.070 31.769 31.823 0.027 0.000 0.917 297 V HN 1.091 nan 8.190 nan 0.000 0.484 298 G N 3.850 112.667 108.800 0.028 0.000 2.195 298 G HA2 -0.247 3.633 3.960 -0.132 0.000 0.246 298 G HA3 -0.247 3.633 3.960 -0.132 0.000 0.246 298 G C 0.423 175.324 174.900 0.003 0.000 0.984 298 G CA 0.272 45.376 45.100 0.008 0.000 0.633 298 G HN 1.046 nan 8.290 nan 0.000 0.525 299 S N -0.494 115.238 115.700 0.054 0.000 2.489 299 S HA 0.634 5.025 4.470 -0.132 0.000 0.291 299 S C 1.409 175.999 174.600 -0.018 0.000 1.151 299 S CA -0.292 57.945 58.200 0.062 0.000 1.082 299 S CB 1.098 64.460 63.200 0.271 0.000 1.019 299 S HN 0.352 nan 8.310 nan 0.000 0.492 300 R N 1.850 122.243 120.500 -0.179 0.000 2.299 300 R HA 0.106 4.367 4.340 -0.132 0.000 0.197 300 R C -0.311 175.898 176.300 -0.152 0.000 0.971 300 R CA 0.250 56.163 56.100 -0.312 0.000 1.030 300 R CB 0.012 29.764 30.300 -0.914 0.000 0.932 300 R HN 0.603 nan 8.270 nan 0.000 0.477 301 D N 0.657 120.933 120.400 -0.206 0.000 2.339 301 D HA 0.077 4.638 4.640 -0.132 0.000 0.245 301 D C -0.155 175.811 176.300 -0.556 0.000 1.115 301 D CA 0.498 54.254 54.000 -0.407 0.000 0.917 301 D CB 1.414 41.815 40.800 -0.664 0.000 1.192 301 D HN -0.144 nan 8.370 nan 0.000 0.428 302 T N 1.719 115.998 114.554 -0.459 0.000 2.795 302 T HA 0.405 4.676 4.350 -0.132 0.000 0.282 302 T C -0.245 174.180 174.700 -0.459 0.000 0.980 302 T CA -0.416 61.486 62.100 -0.330 0.000 1.012 302 T CB 0.204 69.025 68.868 -0.078 0.000 0.936 302 T HN 0.062 nan 8.240 nan 0.000 0.457 303 F N 2.107 122.087 119.950 0.051 0.000 2.427 303 F HA 0.602 5.051 4.527 -0.131 0.000 0.346 303 F C -0.044 175.796 175.800 0.068 0.000 1.120 303 F CA -1.033 57.006 58.000 0.066 0.000 1.033 303 F CB 1.382 40.426 39.000 0.072 0.000 1.126 303 F HN 0.174 nan 8.300 nan 0.000 0.462 304 V N 2.208 122.275 119.914 0.255 0.000 2.588 304 V HA 0.974 5.015 4.120 -0.132 0.000 0.304 304 V C 0.007 176.242 176.094 0.235 0.000 1.042 304 V CA -0.552 61.868 62.300 0.199 0.000 0.877 304 V CB 1.102 33.005 31.823 0.134 0.000 0.996 304 V HN 1.004 nan 8.190 nan 0.000 0.425 305 G N 2.262 111.225 108.800 0.272 0.000 2.664 305 G HA2 0.544 4.425 3.960 -0.132 0.000 0.303 305 G HA3 0.544 4.425 3.960 -0.132 0.000 0.303 305 G C -0.426 174.634 174.900 0.267 0.000 1.243 305 G CA -0.819 44.440 45.100 0.266 0.000 0.826 305 G HN 0.403 nan 8.290 nan 0.000 0.498 306 R N -1.012 119.621 120.500 0.223 0.000 3.610 306 R HA -0.167 4.094 4.340 -0.132 0.000 0.274 306 R C 0.145 176.530 176.300 0.142 0.000 1.123 306 R CA 0.567 56.751 56.100 0.141 0.000 0.747 306 R CB -2.290 28.055 30.300 0.077 0.000 1.149 306 R HN 0.528 nan 8.270 nan 0.000 0.471 307 I N 2.176 122.826 120.570 0.134 0.000 2.452 307 I HA 0.126 4.216 4.170 -0.132 0.000 0.287 307 I C 1.151 177.318 176.117 0.085 0.000 1.079 307 I CA 0.307 61.673 61.300 0.109 0.000 1.387 307 I CB 0.484 38.535 38.000 0.086 0.000 1.404 307 I HN 0.109 nan 8.210 nan 0.000 0.522 308 R N 5.367 125.925 120.500 0.096 0.000 2.604 308 R HA 0.380 4.641 4.340 -0.132 0.000 0.261 308 R C -1.561 174.809 176.300 0.117 0.000 1.080 308 R CA -1.191 54.959 56.100 0.084 0.000 0.917 308 R CB 1.232 31.575 30.300 0.073 0.000 1.252 308 R HN 0.547 nan 8.270 nan 0.000 0.456 309 K N 1.396 121.840 120.400 0.073 0.000 2.295 309 K HA 0.107 4.348 4.320 -0.132 0.000 0.270 309 K C -0.526 176.186 176.600 0.185 0.000 1.011 309 K CA -0.413 55.924 56.287 0.083 0.000 0.953 309 K CB 0.623 33.134 32.500 0.019 0.000 0.956 309 K HN 0.568 nan 8.250 nan 0.000 0.477 310 D N 1.494 122.049 120.400 0.259 0.000 2.449 310 D HA -0.076 4.485 4.640 -0.132 0.000 0.236 310 D C 0.726 177.121 176.300 0.159 0.000 1.149 310 D CA 0.081 54.281 54.000 0.333 0.000 0.878 310 D CB 0.582 41.606 40.800 0.375 0.000 1.198 310 D HN 0.556 nan 8.370 nan 0.000 0.446 311 L N 1.828 123.121 121.223 0.116 0.000 2.376 311 L HA 0.015 4.276 4.340 -0.132 0.000 0.219 311 L C 0.982 177.882 176.870 0.050 0.000 1.133 311 L CA 0.805 55.678 54.840 0.055 0.000 0.816 311 L CB -0.126 41.945 42.059 0.020 0.000 0.933 311 L HN 0.534 nan 8.230 nan 0.000 0.449 312 D N -0.918 119.524 120.400 0.070 0.000 2.318 312 D HA 0.144 4.705 4.640 -0.132 0.000 0.294 312 D C 0.713 177.052 176.300 0.064 0.000 1.091 312 D CA 0.193 54.226 54.000 0.054 0.000 0.883 312 D CB 0.711 41.537 40.800 0.043 0.000 1.545 312 D HN 0.087 nan 8.370 nan 0.000 0.513 313 A N 2.096 124.976 122.820 0.100 0.000 2.310 313 A HA 0.125 4.366 4.320 -0.132 0.000 0.300 313 A C 1.235 178.860 177.584 0.069 0.000 1.269 313 A CA -0.146 51.953 52.037 0.103 0.000 0.909 313 A CB 0.822 19.933 19.000 0.185 0.000 1.144 313 A HN 0.058 nan 8.150 nan 0.000 0.540 314 E N 2.507 122.730 120.200 0.039 0.000 2.108 314 E HA -0.244 4.027 4.350 -0.132 0.000 0.203 314 E C 0.743 177.335 176.600 -0.012 0.000 1.022 314 E CA 1.901 58.308 56.400 0.013 0.000 0.823 314 E CB 0.003 29.708 29.700 0.008 0.000 0.744 314 E HN 0.753 nan 8.360 nan 0.000 0.456 315 K N -0.294 120.095 120.400 -0.017 0.000 2.437 315 K HA 0.194 4.435 4.320 -0.132 0.000 0.205 315 K C 0.110 176.641 176.600 -0.115 0.000 1.026 315 K CA 0.008 56.258 56.287 -0.062 0.000 1.153 315 K CB 1.308 33.781 32.500 -0.045 0.000 0.863 315 K HN 0.019 nan 8.250 nan 0.000 0.502 316 G N 1.275 110.029 108.800 -0.076 0.000 2.353 316 G HA2 0.533 4.414 3.960 -0.132 0.000 0.284 316 G HA3 0.533 4.414 3.960 -0.132 0.000 0.284 316 G C -0.530 174.270 174.900 -0.167 0.000 1.172 316 G CA -0.417 44.570 45.100 -0.189 0.000 0.854 316 G HN 0.088 nan 8.290 nan 0.000 0.485 317 I N 1.852 122.192 120.570 -0.382 0.000 2.533 317 I HA 0.301 4.392 4.170 -0.132 0.000 0.290 317 I C -0.582 175.397 176.117 -0.231 0.000 1.056 317 I CA -0.912 60.274 61.300 -0.189 0.000 1.057 317 I CB 2.351 40.253 38.000 -0.164 0.000 1.240 317 I HN 0.427 nan 8.210 nan 0.000 0.423 318 H N 7.082 126.208 119.070 0.093 0.000 2.479 318 H HA 0.771 5.249 4.556 -0.130 0.000 0.335 318 H C -0.521 174.877 175.328 0.116 0.000 1.142 318 H CA -0.540 55.602 56.048 0.156 0.000 1.234 318 H CB 2.235 32.104 29.762 0.179 0.000 1.503 318 H HN 0.583 nan 8.280 nan 0.000 0.510 319 M N 0.760 120.517 119.600 0.261 0.000 2.773 319 M HA 0.334 4.735 4.480 -0.132 0.000 0.270 319 M C -2.110 174.386 176.300 0.326 0.000 1.238 319 M CA -0.967 54.477 55.300 0.239 0.000 0.832 319 M CB 3.492 36.184 32.600 0.154 0.000 1.672 319 M HN 0.582 nan 8.290 nan 0.000 0.480 320 W N 2.675 124.016 121.300 0.070 0.000 2.475 320 W HA 0.698 5.278 4.660 -0.133 0.000 0.320 320 W C -2.561 174.006 176.519 0.079 0.000 1.022 320 W CA -0.681 56.691 57.345 0.046 0.000 1.240 320 W CB 1.810 31.270 29.460 -0.001 0.000 1.328 320 W HN 0.577 nan 8.180 nan 0.000 0.439 321 V N 6.921 126.660 119.914 -0.292 0.000 2.448 321 V HA 0.469 4.510 4.120 -0.132 0.000 0.295 321 V C -0.315 175.568 176.094 -0.352 0.000 1.025 321 V CA -0.711 61.467 62.300 -0.203 0.000 0.859 321 V CB 1.497 33.268 31.823 -0.087 0.000 0.988 321 V HN 0.290 nan 8.190 nan 0.000 0.431 322 V N 3.426 123.253 119.914 -0.144 0.000 2.709 322 V HA 0.803 4.844 4.120 -0.132 0.000 0.308 322 V C -0.251 175.916 176.094 0.122 0.000 1.062 322 V CA -0.254 62.009 62.300 -0.063 0.000 0.901 322 V CB 2.142 33.958 31.823 -0.012 0.000 1.003 322 V HN 0.869 nan 8.190 nan 0.000 0.425 323 S N 1.384 117.141 115.700 0.094 0.000 2.550 323 S HA 0.365 4.756 4.470 -0.132 0.000 0.270 323 S C -1.632 173.007 174.600 0.065 0.000 1.145 323 S CA -0.604 57.662 58.200 0.111 0.000 0.852 323 S CB 1.871 65.101 63.200 0.050 0.000 1.119 323 S HN 0.881 nan 8.310 nan 0.000 0.465 324 D N 2.336 122.779 120.400 0.071 0.000 2.363 324 D HA 0.087 4.648 4.640 -0.132 0.000 0.263 324 D C 1.420 177.691 176.300 -0.048 0.000 1.258 324 D CA 0.016 54.025 54.000 0.015 0.000 0.907 324 D CB 0.467 41.293 40.800 0.043 0.000 1.107 324 D HN 0.638 nan 8.370 nan 0.000 0.495 325 N N 4.446 123.033 118.700 -0.188 0.000 2.364 325 N HA -0.165 4.496 4.740 -0.132 0.000 0.183 325 N C 1.623 177.056 175.510 -0.129 0.000 1.022 325 N CA 0.526 53.397 53.050 -0.299 0.000 0.883 325 N CB -0.045 37.920 38.487 -0.871 0.000 0.965 325 N HN 0.479 nan 8.380 nan 0.000 0.438 326 L N -0.187 120.995 121.223 -0.068 0.000 2.341 326 L HA 0.149 4.410 4.340 -0.132 0.000 0.214 326 L C 1.965 178.861 176.870 0.045 0.000 1.115 326 L CA 0.329 55.165 54.840 -0.007 0.000 0.820 326 L CB -0.047 42.011 42.059 -0.002 0.000 0.944 326 L HN 0.101 nan 8.230 nan 0.000 0.452 327 L N -1.013 120.249 121.223 0.065 0.000 2.814 327 L HA 0.070 4.331 4.340 -0.132 0.000 0.182 327 L C 2.227 179.238 176.870 0.235 0.000 1.386 327 L CA -0.005 54.926 54.840 0.150 0.000 1.190 327 L CB -0.635 41.484 42.059 0.099 0.000 1.399 327 L HN -0.115 nan 8.230 nan 0.000 0.685 328 K N 1.193 121.743 120.400 0.250 0.000 2.160 328 K HA -0.125 4.116 4.320 -0.132 0.000 0.206 328 K C 1.693 178.360 176.600 0.112 0.000 1.047 328 K CA 1.633 58.077 56.287 0.261 0.000 0.930 328 K CB -0.877 31.752 32.500 0.216 0.000 0.720 328 K HN 0.430 nan 8.250 nan 0.000 0.450 329 G N -1.704 107.133 108.800 0.062 0.000 2.559 329 G HA2 0.121 4.002 3.960 -0.132 0.000 0.216 329 G HA3 0.121 4.002 3.960 -0.132 0.000 0.216 329 G C 0.841 175.756 174.900 0.026 0.000 1.126 329 G CA 0.947 46.060 45.100 0.021 0.000 0.778 329 G HN 0.517 nan 8.290 nan 0.000 0.543 330 A N -0.679 122.166 122.820 0.042 0.000 1.563 330 A HA 0.689 4.930 4.320 -0.132 0.000 0.136 330 A C 2.104 179.719 177.584 0.052 0.000 1.513 330 A CA 1.138 53.199 52.037 0.039 0.000 2.423 330 A CB -1.042 17.979 19.000 0.035 0.000 2.489 330 A HN 0.734 nan 8.150 nan 0.000 1.317 331 A N -0.887 121.981 122.820 0.080 0.000 1.877 331 A HA -0.128 4.113 4.320 -0.132 0.000 0.216 331 A C 2.104 179.780 177.584 0.154 0.000 1.186 331 A CA 1.852 53.950 52.037 0.103 0.000 0.620 331 A CB -1.070 17.995 19.000 0.108 0.000 0.822 331 A HN 1.030 nan 8.150 nan 0.000 0.443 332 W N 0.790 122.096 121.300 0.010 0.000 2.418 332 W HA -0.179 4.401 4.660 -0.133 0.000 0.292 332 W C 1.766 178.291 176.519 0.009 0.000 1.213 332 W CA 1.509 58.861 57.345 0.011 0.000 1.283 332 W CB -0.277 29.186 29.460 0.006 0.000 1.119 332 W HN 0.501 nan 8.180 nan 0.000 0.542 333 N N 0.483 119.056 118.700 -0.212 0.000 2.084 333 N HA -0.187 4.474 4.740 -0.132 0.000 0.190 333 N C 1.917 177.264 175.510 -0.272 0.000 1.030 333 N CA 2.824 55.684 53.050 -0.317 0.000 0.849 333 N CB -0.523 37.888 38.487 -0.126 0.000 1.012 333 N HN -0.093 nan 8.380 nan 0.000 0.423 334 S N -0.777 114.839 115.700 -0.139 0.000 2.370 334 S HA -0.096 4.295 4.470 -0.132 0.000 0.226 334 S C 2.017 176.536 174.600 -0.134 0.000 1.033 334 S CA 1.109 59.248 58.200 -0.101 0.000 1.011 334 S CB -0.367 62.819 63.200 -0.024 0.000 0.852 334 S HN 0.180 nan 8.310 nan 0.000 0.457 335 V N 1.596 121.430 119.914 -0.134 0.000 2.427 335 V HA -0.167 3.874 4.120 -0.132 0.000 0.248 335 V C 2.533 178.469 176.094 -0.263 0.000 1.051 335 V CA 1.576 63.814 62.300 -0.104 0.000 1.048 335 V CB -0.636 31.235 31.823 0.079 0.000 0.666 335 V HN 0.464 nan 8.190 nan 0.000 0.456 336 Q N -0.256 119.183 119.800 -0.602 0.000 2.050 336 Q HA -0.200 4.060 4.340 -0.132 0.000 0.202 336 Q C 2.258 178.067 176.000 -0.319 0.000 0.980 336 Q CA 1.989 57.403 55.803 -0.648 0.000 0.840 336 Q CB -0.167 27.973 28.738 -0.998 0.000 0.898 336 Q HN 0.616 nan 8.270 nan 0.000 0.424 337 I N 0.447 120.857 120.570 -0.267 0.000 2.127 337 I HA -0.335 3.756 4.170 -0.132 0.000 0.241 337 I C 2.425 178.458 176.117 -0.140 0.000 1.075 337 I CA 1.203 62.399 61.300 -0.174 0.000 1.334 337 I CB -0.450 37.457 38.000 -0.155 0.000 1.040 337 I HN 0.268 nan 8.210 nan 0.000 0.405 338 A N 0.167 122.909 122.820 -0.131 0.000 1.908 338 A HA -0.268 3.973 4.320 -0.132 0.000 0.218 338 A C 2.220 179.776 177.584 -0.047 0.000 1.181 338 A CA 2.002 53.976 52.037 -0.103 0.000 0.627 338 A CB -0.673 18.277 19.000 -0.083 0.000 0.818 338 A HN 0.480 nan 8.150 nan 0.000 0.445 339 E N -1.071 119.112 120.200 -0.028 0.000 2.106 339 E HA -0.113 4.158 4.350 -0.132 0.000 0.192 339 E C 2.031 178.674 176.600 0.071 0.000 0.984 339 E CA 1.576 58.011 56.400 0.057 0.000 0.806 339 E CB -0.181 29.541 29.700 0.037 0.000 0.750 339 E HN 0.658 nan 8.360 nan 0.000 0.458 340 T N 1.151 115.698 114.554 -0.011 0.000 2.942 340 T HA -0.030 4.241 4.350 -0.132 0.000 0.265 340 T C 1.944 176.634 174.700 -0.017 0.000 1.062 340 T CA 0.443 62.531 62.100 -0.020 0.000 1.139 340 T CB -0.059 68.776 68.868 -0.055 0.000 0.883 340 T HN 0.060 nan 8.240 nan 0.000 0.468 341 L N 0.398 121.602 121.223 -0.031 0.000 2.017 341 L HA -0.157 4.104 4.340 -0.132 0.000 0.208 341 L C 2.638 179.521 176.870 0.022 0.000 1.073 341 L CA 1.681 56.502 54.840 -0.033 0.000 0.745 341 L CB -0.549 41.443 42.059 -0.112 0.000 0.894 341 L HN 0.330 nan 8.230 nan 0.000 0.432 342 H N 0.469 119.521 119.070 -0.030 0.000 2.290 342 H HA -0.210 4.267 4.556 -0.132 0.000 0.298 342 H C 2.096 177.472 175.328 0.079 0.000 1.087 342 H CA 2.143 58.231 56.048 0.067 0.000 1.291 342 H CB -0.031 29.821 29.762 0.150 0.000 1.369 342 H HN 0.300 nan 8.280 nan 0.000 0.492 343 E N -0.055 120.058 120.200 -0.143 0.000 2.130 343 E HA -0.192 4.079 4.350 -0.132 0.000 0.196 343 E C 1.801 178.321 176.600 -0.133 0.000 0.998 343 E CA 1.292 57.587 56.400 -0.176 0.000 0.806 343 E CB -0.030 29.642 29.700 -0.046 0.000 0.738 343 E HN 0.509 nan 8.360 nan 0.000 0.459 344 R N -0.590 119.866 120.500 -0.074 0.000 2.388 344 R HA 0.141 4.401 4.340 -0.132 0.000 0.247 344 R C 0.763 177.047 176.300 -0.027 0.000 0.931 344 R CA 0.398 56.473 56.100 -0.041 0.000 1.082 344 R CB 0.733 31.022 30.300 -0.019 0.000 1.135 344 R HN 0.190 nan 8.270 nan 0.000 0.525 345 G N 1.247 110.025 108.800 -0.037 0.000 2.198 345 G HA2 -0.270 3.611 3.960 -0.132 0.000 0.260 345 G HA3 -0.270 3.611 3.960 -0.132 0.000 0.260 345 G C 0.431 175.359 174.900 0.047 0.000 1.025 345 G CA 0.055 45.160 45.100 0.008 0.000 0.769 345 G HN 0.352 nan 8.290 nan 0.000 0.507 346 L N -0.374 120.887 121.223 0.062 0.000 2.607 346 L HA 0.226 4.486 4.340 -0.132 0.000 0.228 346 L C 1.004 177.975 176.870 0.168 0.000 1.123 346 L CA -0.105 54.816 54.840 0.135 0.000 0.890 346 L CB 0.719 42.885 42.059 0.177 0.000 1.103 346 L HN 0.128 nan 8.230 nan 0.000 0.468 347 V N 3.317 123.273 119.914 0.070 0.000 2.313 347 V HA 0.304 4.345 4.120 -0.132 0.000 0.252 347 V C 0.116 176.252 176.094 0.070 0.000 1.112 347 V CA -0.241 62.051 62.300 -0.013 0.000 0.984 347 V CB -0.369 31.302 31.823 -0.253 0.000 1.157 347 V HN 0.397 nan 8.190 nan 0.000 0.493 348 R N 4.306 124.856 120.500 0.083 0.000 2.687 348 R HA 0.496 4.757 4.340 -0.132 0.000 0.265 348 R C -3.596 172.747 176.300 0.072 0.000 1.048 348 R CA -1.753 54.394 56.100 0.078 0.000 0.884 348 R CB 0.630 30.970 30.300 0.066 0.000 1.258 348 R HN 0.256 nan 8.270 nan 0.000 0.469 349 P HA 0.164 nan 4.420 nan 0.000 0.268 349 P C -0.596 176.719 177.300 0.025 0.000 1.208 349 P CA 0.091 63.216 63.100 0.042 0.000 0.777 349 P CB 0.410 32.131 31.700 0.036 0.000 0.875 350 T N 1.698 116.265 114.554 0.021 0.000 2.749 350 T HA 0.368 4.639 4.350 -0.132 0.000 0.287 350 T C 1.384 176.073 174.700 -0.018 0.000 0.970 350 T CA -0.077 62.018 62.100 -0.009 0.000 0.980 350 T CB 1.332 70.204 68.868 0.005 0.000 0.924 350 T HN 0.374 nan 8.240 nan 0.000 0.456 351 A N 3.596 126.397 122.820 -0.032 0.000 1.859 351 A HA -0.055 4.186 4.320 -0.132 0.000 0.217 351 A C 0.957 178.519 177.584 -0.037 0.000 1.198 351 A CA 1.355 53.374 52.037 -0.030 0.000 0.629 351 A CB -0.192 18.787 19.000 -0.035 0.000 0.830 351 A HN 0.640 nan 8.150 nan 0.000 0.446 352 E N -0.257 119.909 120.200 -0.057 0.000 2.133 352 E HA 0.424 4.695 4.350 -0.132 0.000 0.274 352 E C -0.781 175.758 176.600 -0.102 0.000 0.930 352 E CA -0.484 55.873 56.400 -0.073 0.000 0.770 352 E CB 1.382 31.033 29.700 -0.081 0.000 1.104 352 E HN 0.316 nan 8.360 nan 0.000 0.403 353 L N 4.305 125.469 121.223 -0.099 0.000 2.315 353 L HA 0.220 4.480 4.340 -0.132 0.000 0.283 353 L C 0.044 176.776 176.870 -0.229 0.000 1.089 353 L CA 0.364 55.129 54.840 -0.125 0.000 0.833 353 L CB 0.316 42.330 42.059 -0.075 0.000 1.170 353 L HN 0.569 nan 8.230 nan 0.000 0.442 354 K N 5.685 125.812 120.400 -0.454 0.000 2.373 354 K HA 0.219 4.460 4.320 -0.132 0.000 0.202 354 K C -0.841 175.181 176.600 -0.963 0.000 1.025 354 K CA 0.051 55.897 56.287 -0.736 0.000 1.115 354 K CB 0.430 32.385 32.500 -0.909 0.000 0.858 354 K HN 0.374 nan 8.250 nan 0.000 0.525 355 F N 1.356 121.277 119.950 -0.048 0.000 2.529 355 F HA 0.290 4.737 4.527 -0.133 0.000 0.320 355 F C 0.415 176.194 175.800 -0.035 0.000 1.118 355 F CA -1.172 56.825 58.000 -0.005 0.000 0.915 355 F CB 1.602 40.595 39.000 -0.012 0.000 1.161 355 F HN -0.172 nan 8.300 nan 0.000 0.445 356 E N 2.983 123.279 120.200 0.161 0.000 2.384 356 E HA 0.219 4.490 4.350 -0.132 0.000 0.266 356 E C -0.900 175.696 176.600 -0.007 0.000 1.012 356 E CA -0.251 56.180 56.400 0.052 0.000 0.901 356 E CB 0.761 30.499 29.700 0.064 0.000 0.967 356 E HN 0.515 nan 8.360 nan 0.000 0.435 357 L N 5.205 126.370 121.223 -0.098 0.000 2.281 357 L HA 0.249 4.510 4.340 -0.132 0.000 0.285 357 L C 0.656 177.506 176.870 -0.032 0.000 1.074 357 L CA -0.280 54.423 54.840 -0.228 0.000 0.817 357 L CB 0.605 42.460 42.059 -0.341 0.000 1.168 357 L HN 0.355 nan 8.230 nan 0.000 0.434 358 K N 0.000 120.422 120.400 0.037 0.000 2.780 358 K HA 0.000 4.241 4.320 -0.132 0.000 0.191 358 K CA 0.000 56.326 56.287 0.066 0.000 0.838 358 K CB 0.000 32.512 32.500 0.019 0.000 1.064 358 K HN 0.000 nan 8.250 nan 0.000 0.543