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 2cdu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVIVVGCTH AGTFAVKQTI ADHPDADVTA YEMNDNISFL SXGIALYLGK DATA SEQUENCE EIKNNDPRGL FYSSPEELSN LGANVQMRHQ VTNVDPETKT IKVKDLITNE DATA SEQUENCE EKTEAYDKLI MTTGSKPTVP PIPGIDSSRV YLCKNYNDAK KLFEEAPKAK DATA SEQUENCE TITIIGSGYI GAELAEAYSN QNYNVNLIDG HERVLYKYFD KEFTDILAKD DATA SEQUENCE YEAHGVNLVL GSKVAAFEEV DDEIITKTLD GKEIKSDIAI LCIGFRPNTE DATA SEQUENCE LLKGKVAMLD NGAIITDEYM HSSNRDIFAA GDSAAVHYNP TNSNAYIPLA DATA SEQUENCE TNAVRQGRLV GLNLTEDKVK DMGTQSSSGL KLYGRTYVST GINTALAKAN DATA SEQUENCE NLKVSEVIIA DNYRPEFMLS TDEVLMSLVY DPKTRVILGG ALSSMHDVSQ DATA SEQUENCE SANVLSVCIQ NKNTIDDLAM VDMLFQPQFD RPFNYLNILG QAAQAQADKA DATA SEQUENCE H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 K N 2.647 123.079 120.400 0.054 0.000 2.285 2 K HA 0.611 5.036 4.320 0.175 0.000 0.286 2 K C -1.523 175.131 176.600 0.090 0.000 1.072 2 K CA -0.410 55.916 56.287 0.064 0.000 0.913 2 K CB 0.942 33.489 32.500 0.078 0.000 1.067 2 K HN 0.552 nan 8.250 nan 0.000 0.479 3 V N 6.842 126.788 119.914 0.052 0.000 2.384 3 V HA 0.393 4.618 4.120 0.175 0.000 0.287 3 V C -0.131 175.977 176.094 0.022 0.000 1.020 3 V CA -0.774 61.550 62.300 0.040 0.000 0.850 3 V CB 1.324 33.137 31.823 -0.017 0.000 0.987 3 V HN 0.677 nan 8.190 nan 0.000 0.436 4 I N 5.099 125.693 120.570 0.040 0.000 2.362 4 I HA 0.455 4.731 4.170 0.175 0.000 0.289 4 I C -0.525 175.591 176.117 -0.003 0.000 0.994 4 I CA -0.792 60.520 61.300 0.019 0.000 1.158 4 I CB 2.017 40.078 38.000 0.101 0.000 1.315 4 I HN 0.263 nan 8.210 nan 0.000 0.451 5 V N 7.285 127.186 119.914 -0.020 0.000 2.394 5 V HA 0.303 4.528 4.120 0.175 0.000 0.282 5 V C 0.022 176.145 176.094 0.049 0.000 1.031 5 V CA -0.616 61.684 62.300 0.000 0.000 0.881 5 V CB 1.921 33.733 31.823 -0.019 0.000 0.982 5 V HN 0.402 nan 8.190 nan 0.000 0.451 6 V N 4.396 124.353 119.914 0.072 0.000 2.313 6 V HA 0.852 5.077 4.120 0.175 0.000 0.278 6 V C 0.517 176.668 176.094 0.095 0.000 1.017 6 V CA 0.177 62.544 62.300 0.113 0.000 0.823 6 V CB 0.541 32.418 31.823 0.090 0.000 1.010 6 V HN 1.283 nan 8.190 nan 0.000 0.443 7 G N 3.002 111.866 108.800 0.106 0.000 3.055 7 G HA2 -0.083 3.982 3.960 0.175 0.000 0.686 7 G HA3 -0.083 3.982 3.960 0.175 0.000 0.686 7 G C -0.581 174.373 174.900 0.089 0.000 1.087 7 G CA -0.326 44.833 45.100 0.098 0.000 0.779 7 G HN 1.021 nan 8.290 nan 0.000 0.599 8 C N 3.911 123.266 119.300 0.092 0.000 3.517 8 C HA 0.738 5.303 4.460 0.175 0.000 0.202 8 C C 1.215 176.264 174.990 0.099 0.000 1.370 8 C CA 0.633 59.702 59.018 0.086 0.000 1.308 8 C CB -0.899 26.874 27.740 0.055 0.000 1.840 8 C HN 1.022 nan 8.230 nan 0.000 0.525 9 T N -0.243 114.391 114.554 0.133 0.000 1.938 9 T HA 0.188 4.644 4.350 0.175 0.000 0.190 9 T C 1.236 176.090 174.700 0.255 0.000 0.738 9 T CA 0.193 62.391 62.100 0.163 0.000 1.390 9 T CB -0.102 68.867 68.868 0.168 0.000 3.294 9 T HN 0.522 nan 8.240 nan 0.000 0.416 10 H N 0.637 119.843 119.070 0.226 0.000 2.270 10 H HA 0.114 4.748 4.556 0.129 0.000 0.299 10 H C 2.341 177.751 175.328 0.138 0.000 1.077 10 H CA 1.909 58.048 56.048 0.152 0.000 1.294 10 H CB -0.383 29.393 29.762 0.023 0.000 1.371 10 H HN 0.479 nan 8.280 nan 0.000 0.491 11 A N 0.078 123.044 122.820 0.244 0.000 1.897 11 A HA -0.047 4.378 4.320 0.175 0.000 0.215 11 A C 2.638 180.315 177.584 0.155 0.000 1.181 11 A CA 1.430 53.562 52.037 0.157 0.000 0.620 11 A CB -1.123 17.931 19.000 0.090 0.000 0.821 11 A HN 0.514 nan 8.150 nan 0.000 0.443 12 G N -1.115 107.768 108.800 0.138 0.000 2.408 12 G HA2 -0.112 3.954 3.960 0.175 0.000 0.217 12 G HA3 -0.112 3.954 3.960 0.175 0.000 0.217 12 G C 1.552 176.517 174.900 0.108 0.000 1.150 12 G CA 1.623 46.785 45.100 0.103 0.000 0.776 12 G HN 0.421 nan 8.290 nan 0.000 0.542 13 T N 0.467 115.111 114.554 0.149 0.000 2.708 13 T HA -0.079 4.377 4.350 0.175 0.000 0.266 13 T C 1.970 176.725 174.700 0.091 0.000 1.037 13 T CA 0.892 63.068 62.100 0.126 0.000 1.146 13 T CB -0.312 68.695 68.868 0.231 0.000 0.865 13 T HN 0.244 nan 8.240 nan 0.000 0.435 14 F N 1.414 121.393 119.950 0.047 0.000 2.186 14 F HA -0.013 4.610 4.527 0.159 0.000 0.299 14 F C 2.524 178.319 175.800 -0.008 0.000 1.090 14 F CA 0.847 58.853 58.000 0.010 0.000 1.307 14 F CB -0.225 38.770 39.000 -0.007 0.000 1.019 14 F HN 0.130 nan 8.300 nan 0.000 0.489 15 A N -0.571 122.382 122.820 0.221 0.000 1.902 15 A HA -0.146 4.279 4.320 0.175 0.000 0.217 15 A C 2.246 179.853 177.584 0.038 0.000 1.181 15 A CA 1.848 53.940 52.037 0.093 0.000 0.623 15 A CB -1.222 17.793 19.000 0.025 0.000 0.818 15 A HN 0.207 nan 8.150 nan 0.000 0.443 16 V N 0.173 120.102 119.914 0.025 0.000 2.295 16 V HA -0.274 3.951 4.120 0.175 0.000 0.246 16 V C 2.496 178.582 176.094 -0.014 0.000 1.049 16 V CA 2.403 64.698 62.300 -0.009 0.000 1.024 16 V CB -0.639 31.173 31.823 -0.017 0.000 0.648 16 V HN 0.547 nan 8.190 nan 0.000 0.447 17 K N -0.435 119.944 120.400 -0.035 0.000 2.025 17 K HA -0.233 4.192 4.320 0.175 0.000 0.207 17 K C 2.279 178.865 176.600 -0.024 0.000 1.049 17 K CA 1.628 57.872 56.287 -0.072 0.000 0.933 17 K CB -0.198 32.189 32.500 -0.188 0.000 0.714 17 K HN 0.309 nan 8.250 nan 0.000 0.438 18 Q N 0.685 120.509 119.800 0.041 0.000 2.119 18 Q HA -0.089 4.357 4.340 0.175 0.000 0.201 18 Q C 1.819 177.882 176.000 0.105 0.000 0.972 18 Q CA 1.762 57.631 55.803 0.109 0.000 0.847 18 Q CB -0.198 28.677 28.738 0.230 0.000 0.903 18 Q HN 0.163 nan 8.270 nan 0.000 0.433 19 T N 0.412 115.011 114.554 0.075 0.000 2.674 19 T HA -0.085 4.370 4.350 0.175 0.000 0.265 19 T C 1.660 176.443 174.700 0.138 0.000 1.039 19 T CA 1.488 63.641 62.100 0.088 0.000 1.150 19 T CB -0.238 68.608 68.868 -0.036 0.000 0.864 19 T HN 0.273 nan 8.240 nan 0.000 0.427 20 I N 1.203 121.808 120.570 0.057 0.000 2.286 20 I HA -0.168 4.108 4.170 0.175 0.000 0.248 20 I C 2.852 178.990 176.117 0.034 0.000 1.115 20 I CA 1.024 62.348 61.300 0.040 0.000 1.392 20 I CB -0.454 37.548 38.000 0.003 0.000 1.065 20 I HN 0.194 nan 8.210 nan 0.000 0.418 21 A N 0.227 123.061 122.820 0.023 0.000 1.930 21 A HA -0.208 4.217 4.320 0.175 0.000 0.217 21 A C 1.758 179.327 177.584 -0.025 0.000 1.175 21 A CA 1.982 54.019 52.037 -0.001 0.000 0.627 21 A CB -0.371 18.628 19.000 -0.002 0.000 0.815 21 A HN 0.332 nan 8.150 nan 0.000 0.443 22 D N -1.490 118.895 120.400 -0.024 0.000 2.367 22 D HA 0.106 4.851 4.640 0.175 0.000 0.207 22 D C -0.145 175.856 176.300 -0.499 0.000 1.034 22 D CA 0.474 54.340 54.000 -0.223 0.000 0.861 22 D CB 0.083 40.742 40.800 -0.233 0.000 0.943 22 D HN 0.571 nan 8.370 nan 0.000 0.515 23 H N -0.460 118.605 119.070 -0.009 0.000 2.651 23 H HA 0.182 4.843 4.556 0.175 0.000 0.252 23 H C -1.966 173.358 175.328 -0.007 0.000 1.365 23 H CA -1.205 54.839 56.048 -0.006 0.000 1.539 23 H CB 1.745 31.502 29.762 -0.008 0.000 1.621 23 H HN -0.073 nan 8.280 nan 0.000 0.526 24 P HA -0.136 nan 4.420 nan 0.000 0.222 24 P C 1.128 178.453 177.300 0.041 0.000 1.147 24 P CA 1.111 64.229 63.100 0.031 0.000 0.790 24 P CB 0.294 31.998 31.700 0.006 0.000 0.780 25 D N -1.189 119.248 120.400 0.061 0.000 2.328 25 D HA 0.106 4.851 4.640 0.175 0.000 0.221 25 D C 0.443 176.774 176.300 0.052 0.000 1.072 25 D CA -0.252 53.779 54.000 0.052 0.000 0.850 25 D CB -0.594 40.238 40.800 0.053 0.000 0.922 25 D HN 0.002 nan 8.370 nan 0.000 0.516 26 A N 0.324 123.181 122.820 0.063 0.000 2.363 26 A HA 0.297 4.722 4.320 0.175 0.000 0.270 26 A C -0.239 177.354 177.584 0.015 0.000 1.121 26 A CA -0.475 51.582 52.037 0.033 0.000 0.800 26 A CB 0.532 19.545 19.000 0.021 0.000 1.052 26 A HN 0.101 nan 8.150 nan 0.000 0.493 27 D N 2.907 123.311 120.400 0.007 0.000 2.460 27 D HA 0.410 5.155 4.640 0.175 0.000 0.232 27 D C -1.118 175.172 176.300 -0.017 0.000 1.079 27 D CA 0.002 54.001 54.000 -0.003 0.000 0.864 27 D CB 1.381 42.183 40.800 0.004 0.000 1.048 27 D HN 0.189 nan 8.370 nan 0.000 0.523 28 V N 3.155 123.049 119.914 -0.035 0.000 2.394 28 V HA 0.365 4.590 4.120 0.175 0.000 0.282 28 V C 0.590 176.626 176.094 -0.097 0.000 1.031 28 V CA -0.377 61.889 62.300 -0.056 0.000 0.881 28 V CB 1.766 33.558 31.823 -0.053 0.000 0.982 28 V HN 0.438 nan 8.190 nan 0.000 0.451 29 T N 4.160 118.630 114.554 -0.139 0.000 2.829 29 T HA 0.714 5.169 4.350 0.175 0.000 0.280 29 T C -0.136 174.361 174.700 -0.339 0.000 0.999 29 T CA -0.317 61.617 62.100 -0.276 0.000 0.983 29 T CB 1.622 70.284 68.868 -0.345 0.000 0.968 29 T HN 0.896 nan 8.240 nan 0.000 0.446 30 A N 3.402 125.992 122.820 -0.383 0.000 2.304 30 A HA 0.713 5.138 4.320 0.175 0.000 0.314 30 A C -1.316 176.053 177.584 -0.359 0.000 1.187 30 A CA -0.622 51.252 52.037 -0.272 0.000 0.810 30 A CB 0.422 19.345 19.000 -0.129 0.000 1.183 30 A HN 0.883 nan 8.150 nan 0.000 0.487 31 Y N 1.130 121.428 120.300 -0.002 0.000 2.331 31 Y HA 0.535 5.186 4.550 0.168 0.000 0.338 31 Y C 0.397 176.327 175.900 0.050 0.000 0.992 31 Y CA -0.360 57.752 58.100 0.019 0.000 1.121 31 Y CB 1.840 40.318 38.460 0.030 0.000 1.184 31 Y HN 0.767 nan 8.280 nan 0.000 0.469 32 E N 3.846 124.190 120.200 0.241 0.000 2.246 32 E HA 0.227 4.682 4.350 0.175 0.000 0.266 32 E C 0.034 176.735 176.600 0.168 0.000 0.880 32 E CA -0.715 55.785 56.400 0.167 0.000 0.762 32 E CB 1.219 30.987 29.700 0.114 0.000 1.180 32 E HN 0.707 nan 8.360 nan 0.000 0.416 33 M N 1.800 121.477 119.600 0.130 0.000 2.319 33 M HA 0.204 4.789 4.480 0.175 0.000 0.265 33 M C 0.136 176.483 176.300 0.079 0.000 1.068 33 M CA 0.540 55.898 55.300 0.097 0.000 1.118 33 M CB -0.140 32.503 32.600 0.073 0.000 1.395 33 M HN 0.169 nan 8.290 nan 0.000 0.435 34 N N 2.343 121.095 118.700 0.085 0.000 2.347 34 N HA 0.027 4.872 4.740 0.175 0.000 0.253 34 N C 0.070 175.625 175.510 0.075 0.000 1.274 34 N CA 0.225 53.322 53.050 0.079 0.000 0.941 34 N CB 0.451 38.993 38.487 0.092 0.000 1.200 34 N HN 0.321 nan 8.380 nan 0.000 0.514 35 D N -1.566 118.876 120.400 0.069 0.000 2.342 35 D HA 0.028 4.773 4.640 0.175 0.000 0.221 35 D C -0.840 175.483 176.300 0.039 0.000 1.101 35 D CA -0.172 53.860 54.000 0.054 0.000 0.837 35 D CB -0.900 39.928 40.800 0.048 0.000 0.938 35 D HN 0.628 nan 8.370 nan 0.000 0.508 36 N N -0.278 118.457 118.700 0.057 0.000 2.591 36 N HA 0.476 5.321 4.740 0.175 0.000 0.263 36 N C -0.928 174.628 175.510 0.077 0.000 1.308 36 N CA -1.092 51.976 53.050 0.031 0.000 0.837 36 N CB 1.680 40.193 38.487 0.042 0.000 1.548 36 N HN 0.065 nan 8.380 nan 0.000 0.493 37 I N -3.320 117.288 120.570 0.063 0.000 3.002 37 I HA 0.728 5.004 4.170 0.175 0.000 0.310 37 I C -0.537 175.624 176.117 0.074 0.000 1.087 37 I CA -1.090 60.248 61.300 0.063 0.000 1.017 37 I CB 2.217 40.224 38.000 0.011 0.000 1.226 37 I HN 0.676 nan 8.210 nan 0.000 0.443 38 S N 1.049 116.712 115.700 -0.061 0.000 3.682 38 S HA -0.238 4.337 4.470 0.175 0.000 0.354 38 S C -0.406 173.709 174.600 -0.807 0.000 1.034 38 S CA 0.681 58.588 58.200 -0.487 0.000 1.084 38 S CB -2.143 60.760 63.200 -0.495 0.000 0.903 38 S HN 0.674 nan 8.310 nan 0.000 0.470 39 F N 1.178 120.766 119.950 -0.604 0.000 2.385 39 F HA 0.613 5.193 4.527 0.089 0.000 0.336 39 F C 0.116 175.660 175.800 -0.426 0.000 1.100 39 F CA -1.453 56.013 58.000 -0.891 0.000 1.116 39 F CB 0.739 39.283 39.000 -0.760 0.000 1.166 39 F HN 0.144 nan 8.300 nan 0.000 0.511 40 L N 5.805 126.309 121.223 -1.197 0.000 2.328 40 L HA 0.326 4.771 4.340 0.175 0.000 0.280 40 L C 0.120 176.466 176.870 -0.874 0.000 1.111 40 L CA 0.344 54.780 54.840 -0.673 0.000 0.909 40 L CB -0.514 41.313 42.059 -0.386 0.000 1.277 40 L HN 0.645 nan 8.230 nan 0.000 0.433 44 I N 1.563 122.209 120.570 0.126 0.000 2.226 44 I HA -0.116 4.159 4.170 0.175 0.000 0.245 44 I C 3.088 179.308 176.117 0.172 0.000 1.100 44 I CA 1.572 63.033 61.300 0.269 0.000 1.374 44 I CB -0.031 38.142 38.000 0.289 0.000 1.057 44 I HN 0.220 nan 8.210 nan 0.000 0.413 45 A N 0.655 123.526 122.820 0.085 0.000 1.972 45 A HA -0.136 4.289 4.320 0.175 0.000 0.219 45 A C 2.256 179.831 177.584 -0.015 0.000 1.169 45 A CA 1.360 53.396 52.037 -0.001 0.000 0.635 45 A CB -0.700 18.295 19.000 -0.007 0.000 0.810 45 A HN 0.392 nan 8.150 nan 0.000 0.446 46 L N -2.056 119.193 121.223 0.042 0.000 2.109 46 L HA -0.116 4.329 4.340 0.175 0.000 0.207 46 L C 2.551 179.500 176.870 0.130 0.000 1.086 46 L CA 1.272 56.143 54.840 0.052 0.000 0.760 46 L CB -0.582 41.507 42.059 0.049 0.000 0.910 46 L HN 0.581 nan 8.230 nan 0.000 0.437 47 Y N 1.087 121.407 120.300 0.034 0.000 2.114 47 Y HA -0.217 4.437 4.550 0.174 0.000 0.284 47 Y C 2.212 178.205 175.900 0.154 0.000 1.143 47 Y CA 1.407 59.547 58.100 0.066 0.000 1.135 47 Y CB -0.544 37.953 38.460 0.062 0.000 0.980 47 Y HN -0.017 nan 8.280 nan 0.000 0.499 48 L N -0.233 120.928 121.223 -0.103 0.000 2.131 48 L HA -0.116 4.329 4.340 0.175 0.000 0.210 48 L C 2.414 179.150 176.870 -0.223 0.000 1.092 48 L CA 1.227 55.932 54.840 -0.226 0.000 0.759 48 L CB -1.090 40.798 42.059 -0.285 0.000 0.903 48 L HN 0.423 nan 8.230 nan 0.000 0.435 49 G N -0.873 107.827 108.800 -0.167 0.000 3.026 49 G HA2 -0.059 4.006 3.960 0.175 0.000 0.208 49 G HA3 -0.059 4.006 3.960 0.175 0.000 0.208 49 G C 0.688 175.591 174.900 0.007 0.000 1.169 49 G CA -0.282 44.743 45.100 -0.125 0.000 0.788 49 G HN 0.328 nan 8.290 nan 0.000 0.533 50 K N -0.088 120.367 120.400 0.091 0.000 3.148 50 K HA -0.138 4.287 4.320 0.175 0.000 0.267 50 K C -0.085 176.583 176.600 0.113 0.000 0.996 50 K CA 0.728 57.110 56.287 0.159 0.000 0.737 50 K CB -0.517 32.065 32.500 0.138 0.000 1.308 50 K HN 0.319 nan 8.250 nan 0.000 0.470 51 E N 0.037 120.298 120.200 0.101 0.000 2.887 51 E HA 0.154 4.609 4.350 0.175 0.000 0.206 51 E C 0.373 177.018 176.600 0.075 0.000 0.983 51 E CA 0.030 56.471 56.400 0.069 0.000 1.141 51 E CB 0.208 29.930 29.700 0.036 0.000 1.061 51 E HN 0.586 nan 8.360 nan 0.000 0.468 52 I N -2.974 117.659 120.570 0.105 0.000 2.957 52 I HA 0.481 4.756 4.170 0.175 0.000 0.310 52 I C 0.063 176.227 176.117 0.079 0.000 1.063 52 I CA -1.338 60.012 61.300 0.082 0.000 1.033 52 I CB 1.866 39.915 38.000 0.082 0.000 1.230 52 I HN -0.301 nan 8.210 nan 0.000 0.447 53 K N 3.254 123.686 120.400 0.053 0.000 2.453 53 K HA 0.003 4.428 4.320 0.175 0.000 0.280 53 K C 0.108 176.740 176.600 0.055 0.000 1.045 53 K CA 0.501 56.816 56.287 0.047 0.000 1.059 53 K CB -0.048 32.470 32.500 0.030 0.000 0.901 53 K HN 0.825 nan 8.250 nan 0.000 0.475 54 N N 3.392 122.131 118.700 0.065 0.000 2.681 54 N HA -0.257 4.588 4.740 0.175 0.000 0.250 54 N C -0.929 174.644 175.510 0.105 0.000 1.133 54 N CA 1.232 54.328 53.050 0.076 0.000 0.732 54 N CB -1.255 37.265 38.487 0.054 0.000 1.107 54 N HN 0.797 nan 8.380 nan 0.000 0.559 55 N N -0.221 118.560 118.700 0.135 0.000 2.701 55 N HA -0.220 4.625 4.740 0.175 0.000 0.252 55 N C -0.625 174.935 175.510 0.084 0.000 1.002 55 N CA 1.422 54.589 53.050 0.194 0.000 0.758 55 N CB -0.805 37.885 38.487 0.339 0.000 0.937 55 N HN 0.568 nan 8.380 nan 0.000 0.538 56 D N 0.115 120.520 120.400 0.009 0.000 2.427 56 D HA 0.252 4.997 4.640 0.175 0.000 0.226 56 D C -1.370 174.834 176.300 -0.160 0.000 1.076 56 D CA -2.090 51.872 54.000 -0.064 0.000 0.849 56 D CB 1.201 41.996 40.800 -0.009 0.000 1.052 56 D HN 0.045 nan 8.370 nan 0.000 0.515 57 P HA 0.012 nan 4.420 nan 0.000 0.241 57 P C 0.979 178.307 177.300 0.047 0.000 1.191 57 P CA 0.183 63.051 63.100 -0.386 0.000 0.771 57 P CB 0.535 31.761 31.700 -0.789 0.000 0.929 58 R N 0.124 120.676 120.500 0.086 0.000 2.200 58 R HA -0.026 4.419 4.340 0.175 0.000 0.234 58 R C 2.482 178.887 176.300 0.174 0.000 1.127 58 R CA 1.484 57.694 56.100 0.183 0.000 0.989 58 R CB -1.162 29.145 30.300 0.011 0.000 0.869 58 R HN 0.236 nan 8.270 nan 0.000 0.459 59 G N -0.048 108.788 108.800 0.060 0.000 2.598 59 G HA2 -0.116 3.950 3.960 0.175 0.000 0.215 59 G HA3 -0.116 3.950 3.960 0.175 0.000 0.215 59 G C 1.116 176.013 174.900 -0.006 0.000 1.131 59 G CA 0.111 45.227 45.100 0.025 0.000 0.785 59 G HN 0.197 nan 8.290 nan 0.000 0.539 60 L N -0.350 120.839 121.223 -0.056 0.000 2.591 60 L HA 0.346 4.791 4.340 0.175 0.000 0.228 60 L C 0.051 176.701 176.870 -0.367 0.000 1.133 60 L CA -0.396 54.287 54.840 -0.261 0.000 0.880 60 L CB 0.020 41.787 42.059 -0.488 0.000 1.033 60 L HN 0.029 nan 8.230 nan 0.000 0.450 61 F N -0.625 119.227 119.950 -0.163 0.000 2.420 61 F HA 0.115 4.754 4.527 0.187 0.000 0.352 61 F C 0.996 176.650 175.800 -0.242 0.000 1.108 61 F CA -0.596 57.236 58.000 -0.280 0.000 1.162 61 F CB 0.635 39.492 39.000 -0.239 0.000 1.118 61 F HN -0.024 nan 8.300 nan 0.000 0.510 62 Y N -0.173 120.133 120.300 0.010 0.000 2.458 62 Y HA 0.465 5.083 4.550 0.113 0.000 0.256 62 Y C 0.747 176.627 175.900 -0.034 0.000 1.159 62 Y CA -0.190 57.884 58.100 -0.044 0.000 1.261 62 Y CB -0.075 38.321 38.460 -0.107 0.000 1.119 62 Y HN 0.457 nan 8.280 nan 0.000 0.524 63 S N -0.068 115.548 115.700 -0.141 0.000 2.843 63 S HA 0.801 5.376 4.470 0.175 0.000 0.301 63 S C -1.197 173.338 174.600 -0.108 0.000 1.206 63 S CA -0.070 58.086 58.200 -0.073 0.000 0.875 63 S CB 1.162 64.340 63.200 -0.036 0.000 1.248 63 S HN 0.562 nan 8.310 nan 0.000 0.555 64 S N 0.007 115.645 115.700 -0.104 0.000 2.567 64 S HA 0.561 5.137 4.470 0.175 0.000 0.270 64 S C -2.796 171.741 174.600 -0.105 0.000 1.152 64 S CA -0.901 57.216 58.200 -0.137 0.000 0.835 64 S CB 1.012 64.119 63.200 -0.154 0.000 1.115 64 S HN 0.368 nan 8.310 nan 0.000 0.459 65 P HA -0.139 nan 4.420 nan 0.000 0.216 65 P C 1.374 178.630 177.300 -0.073 0.000 1.150 65 P CA 1.743 64.795 63.100 -0.081 0.000 0.843 65 P CB 0.096 31.748 31.700 -0.079 0.000 0.787 66 E N 0.069 120.221 120.200 -0.080 0.000 2.047 66 E HA -0.239 4.216 4.350 0.175 0.000 0.191 66 E C 2.148 178.712 176.600 -0.060 0.000 0.987 66 E CA 1.166 57.526 56.400 -0.067 0.000 0.799 66 E CB -0.431 29.228 29.700 -0.069 0.000 0.752 66 E HN 0.201 nan 8.360 nan 0.000 0.449 67 E N 0.248 120.409 120.200 -0.065 0.000 2.058 67 E HA -0.215 4.241 4.350 0.175 0.000 0.194 67 E C 2.183 178.752 176.600 -0.053 0.000 0.997 67 E CA 1.433 57.799 56.400 -0.056 0.000 0.801 67 E CB -0.110 29.556 29.700 -0.057 0.000 0.746 67 E HN 0.380 nan 8.360 nan 0.000 0.450 68 L N 0.334 121.523 121.223 -0.056 0.000 2.156 68 L HA -0.101 4.344 4.340 0.175 0.000 0.208 68 L C 2.640 179.479 176.870 -0.051 0.000 1.095 68 L CA 0.764 55.572 54.840 -0.053 0.000 0.770 68 L CB -0.242 41.786 42.059 -0.053 0.000 0.914 68 L HN 0.111 nan 8.230 nan 0.000 0.439 69 S N 0.140 115.809 115.700 -0.052 0.000 2.368 69 S HA -0.126 4.449 4.470 0.175 0.000 0.224 69 S C 1.708 176.283 174.600 -0.042 0.000 1.029 69 S CA 1.153 59.324 58.200 -0.049 0.000 0.988 69 S CB -0.305 62.867 63.200 -0.047 0.000 0.838 69 S HN 0.443 nan 8.310 nan 0.000 0.462 70 N N 1.698 120.373 118.700 -0.041 0.000 2.272 70 N HA -0.001 4.844 4.740 0.175 0.000 0.185 70 N C 1.381 176.871 175.510 -0.033 0.000 1.014 70 N CA 0.739 53.768 53.050 -0.035 0.000 0.870 70 N CB -0.486 37.979 38.487 -0.036 0.000 0.975 70 N HN 0.380 nan 8.380 nan 0.000 0.433 71 L N -0.909 120.293 121.223 -0.036 0.000 2.465 71 L HA 0.075 4.520 4.340 0.175 0.000 0.224 71 L C 1.366 178.219 176.870 -0.029 0.000 1.145 71 L CA 0.635 55.456 54.840 -0.033 0.000 0.834 71 L CB -0.202 41.834 42.059 -0.037 0.000 0.944 71 L HN 0.283 nan 8.230 nan 0.000 0.451 72 G N -0.766 108.015 108.800 -0.032 0.000 2.184 72 G HA2 -0.178 3.887 3.960 0.175 0.000 0.206 72 G HA3 -0.178 3.887 3.960 0.175 0.000 0.206 72 G C 0.309 175.186 174.900 -0.039 0.000 0.995 72 G CA -0.194 44.888 45.100 -0.030 0.000 0.651 72 G HN 0.429 nan 8.290 nan 0.000 0.511 73 A N 0.068 122.860 122.820 -0.048 0.000 2.388 73 A HA 0.627 5.052 4.320 0.175 0.000 0.257 73 A C 0.354 177.892 177.584 -0.076 0.000 1.095 73 A CA 0.375 52.373 52.037 -0.064 0.000 0.791 73 A CB 0.438 19.397 19.000 -0.068 0.000 1.029 73 A HN 0.839 nan 8.150 nan 0.000 0.489 74 N N 2.115 120.754 118.700 -0.101 0.000 2.469 74 N HA 0.327 5.172 4.740 0.175 0.000 0.239 74 N C -1.080 174.328 175.510 -0.171 0.000 1.053 74 N CA -0.150 52.827 53.050 -0.121 0.000 0.937 74 N CB 0.575 38.985 38.487 -0.128 0.000 1.163 74 N HN 0.242 nan 8.380 nan 0.000 0.509 75 V N 3.918 123.755 119.914 -0.127 0.000 2.385 75 V HA 0.286 4.511 4.120 0.175 0.000 0.269 75 V C -0.079 175.950 176.094 -0.108 0.000 1.043 75 V CA -0.468 61.760 62.300 -0.119 0.000 0.906 75 V CB 1.050 32.830 31.823 -0.073 0.000 0.995 75 V HN 0.551 nan 8.190 nan 0.000 0.467 76 Q N 5.522 125.242 119.800 -0.134 0.000 2.523 76 Q HA 0.503 4.948 4.340 0.175 0.000 0.251 76 Q C -0.475 175.627 176.000 0.169 0.000 1.033 76 Q CA -0.090 55.681 55.803 -0.054 0.000 0.746 76 Q CB 1.842 30.416 28.738 -0.273 0.000 1.189 76 Q HN 0.706 nan 8.270 nan 0.000 0.508 77 M N 0.799 120.510 119.600 0.185 0.000 2.197 77 M HA 0.311 4.897 4.480 0.175 0.000 0.305 77 M C 0.678 177.135 176.300 0.262 0.000 1.162 77 M CA -0.060 55.353 55.300 0.187 0.000 1.099 77 M CB 0.596 33.251 32.600 0.091 0.000 1.430 77 M HN 0.455 nan 8.290 nan 0.000 0.481 78 R N 0.604 121.192 120.500 0.147 0.000 3.416 78 R HA -0.177 4.268 4.340 0.175 0.000 0.263 78 R C -0.995 175.275 176.300 -0.050 0.000 1.053 78 R CA 0.518 56.647 56.100 0.049 0.000 0.705 78 R CB -2.213 28.086 30.300 -0.002 0.000 1.124 78 R HN 0.645 nan 8.270 nan 0.000 0.444 79 H N 0.140 119.258 119.070 0.080 0.000 2.689 79 H HA 0.242 4.901 4.556 0.171 0.000 0.346 79 H C -0.548 174.794 175.328 0.024 0.000 1.037 79 H CA -0.639 55.441 56.048 0.053 0.000 1.234 79 H CB 2.136 31.984 29.762 0.143 0.000 1.572 79 H HN 0.160 nan 8.280 nan 0.000 0.524 80 Q N 3.146 122.973 119.800 0.046 0.000 2.333 80 Q HA 0.321 4.766 4.340 0.175 0.000 0.265 80 Q C -1.018 174.957 176.000 -0.041 0.000 0.989 80 Q CA -0.875 54.938 55.803 0.017 0.000 0.842 80 Q CB 1.537 30.277 28.738 0.004 0.000 1.262 80 Q HN 0.397 nan 8.270 nan 0.000 0.451 81 V N 4.203 124.095 119.914 -0.037 0.000 2.479 81 V HA 0.032 4.257 4.120 0.175 0.000 0.281 81 V C 1.213 177.293 176.094 -0.023 0.000 1.031 81 V CA 0.902 63.166 62.300 -0.060 0.000 1.038 81 V CB 0.680 32.491 31.823 -0.019 0.000 0.981 81 V HN 1.040 nan 8.190 nan 0.000 0.478 82 T N 0.403 114.939 114.554 -0.029 0.000 3.001 82 T HA 0.187 4.642 4.350 0.175 0.000 0.251 82 T C 0.557 175.256 174.700 -0.000 0.000 1.040 82 T CA -0.098 61.996 62.100 -0.011 0.000 0.985 82 T CB 0.163 69.022 68.868 -0.015 0.000 1.011 82 T HN 0.552 nan 8.240 nan 0.000 0.509 83 N N 0.161 118.863 118.700 0.003 0.000 2.367 83 N HA 0.426 5.271 4.740 0.175 0.000 0.278 83 N C -2.262 173.270 175.510 0.036 0.000 1.117 83 N CA -0.326 52.735 53.050 0.019 0.000 0.867 83 N CB 2.815 41.314 38.487 0.020 0.000 1.649 83 N HN -0.008 nan 8.380 nan 0.000 0.479 84 V N 2.190 122.133 119.914 0.048 0.000 2.483 84 V HA 0.303 4.528 4.120 0.175 0.000 0.297 84 V C -0.954 175.197 176.094 0.094 0.000 1.027 84 V CA -0.652 61.697 62.300 0.082 0.000 0.855 84 V CB 1.573 33.425 31.823 0.049 0.000 0.995 84 V HN 0.633 nan 8.190 nan 0.000 0.424 85 D N 6.320 126.799 120.400 0.132 0.000 2.438 85 D HA 0.452 5.197 4.640 0.175 0.000 0.257 85 D C -1.849 174.526 176.300 0.125 0.000 1.148 85 D CA -2.062 51.997 54.000 0.098 0.000 0.902 85 D CB 2.426 43.264 40.800 0.064 0.000 1.062 85 D HN 0.153 nan 8.370 nan 0.000 0.518 86 P HA -0.123 nan 4.420 nan 0.000 0.218 86 P C 0.790 178.122 177.300 0.054 0.000 1.148 86 P CA 0.939 64.121 63.100 0.135 0.000 0.822 86 P CB 0.453 32.215 31.700 0.104 0.000 0.784 87 E N -1.275 118.945 120.200 0.033 0.000 2.204 87 E HA -0.111 4.344 4.350 0.175 0.000 0.195 87 E C 1.553 178.145 176.600 -0.013 0.000 0.990 87 E CA 1.728 58.132 56.400 0.008 0.000 0.821 87 E CB -0.861 28.845 29.700 0.010 0.000 0.750 87 E HN 0.395 nan 8.360 nan 0.000 0.477 88 T N -3.133 111.409 114.554 -0.020 0.000 3.044 88 T HA 0.208 4.663 4.350 0.175 0.000 0.260 88 T C 0.212 174.836 174.700 -0.127 0.000 1.019 88 T CA -0.473 61.597 62.100 -0.051 0.000 0.921 88 T CB -0.031 68.821 68.868 -0.027 0.000 1.053 88 T HN -0.048 nan 8.240 nan 0.000 0.533 89 K N 2.441 122.730 120.400 -0.185 0.000 3.278 89 K HA -0.162 4.264 4.320 0.175 0.000 0.270 89 K C -0.159 176.138 176.600 -0.505 0.000 0.955 89 K CA 0.879 56.812 56.287 -0.590 0.000 0.723 89 K CB -2.278 29.772 32.500 -0.749 0.000 1.382 89 K HN 0.814 nan 8.250 nan 0.000 0.461 90 T N -2.068 112.449 114.554 -0.062 0.000 2.906 90 T HA 0.817 5.272 4.350 0.175 0.000 0.295 90 T C 0.095 174.937 174.700 0.236 0.000 1.075 90 T CA -1.132 61.023 62.100 0.091 0.000 1.005 90 T CB 2.243 71.132 68.868 0.036 0.000 1.136 90 T HN 0.343 nan 8.240 nan 0.000 0.498 91 I N -1.923 118.768 120.570 0.202 0.000 3.002 91 I HA 0.747 5.023 4.170 0.175 0.000 0.310 91 I C -1.037 175.111 176.117 0.053 0.000 1.087 91 I CA -1.319 60.058 61.300 0.129 0.000 1.017 91 I CB 2.365 40.438 38.000 0.122 0.000 1.226 91 I HN 0.468 nan 8.210 nan 0.000 0.443 92 K N 2.587 122.994 120.400 0.012 0.000 2.221 92 K HA 0.729 5.154 4.320 0.175 0.000 0.258 92 K C -1.603 174.952 176.600 -0.075 0.000 0.944 92 K CA -0.724 55.551 56.287 -0.019 0.000 0.823 92 K CB 2.531 35.027 32.500 -0.006 0.000 1.113 92 K HN 0.576 nan 8.250 nan 0.000 0.431 93 V N 3.328 123.177 119.914 -0.108 0.000 2.525 93 V HA 0.302 4.527 4.120 0.175 0.000 0.299 93 V C -0.478 175.570 176.094 -0.077 0.000 1.034 93 V CA -1.021 61.168 62.300 -0.186 0.000 0.863 93 V CB 1.704 33.253 31.823 -0.457 0.000 0.999 93 V HN 0.646 nan 8.190 nan 0.000 0.423 94 K N 2.901 123.266 120.400 -0.060 0.000 2.211 94 K HA 0.283 4.708 4.320 0.175 0.000 0.275 94 K C -0.412 176.127 176.600 -0.101 0.000 1.024 94 K CA -0.564 55.694 56.287 -0.050 0.000 0.887 94 K CB 0.957 33.428 32.500 -0.049 0.000 1.084 94 K HN 0.793 nan 8.250 nan 0.000 0.463 95 D N 4.983 125.292 120.400 -0.153 0.000 2.358 95 D HA 0.006 4.751 4.640 0.175 0.000 0.258 95 D C 0.867 177.018 176.300 -0.249 0.000 1.223 95 D CA 0.145 53.897 54.000 -0.412 0.000 0.886 95 D CB 0.878 41.536 40.800 -0.236 0.000 1.120 95 D HN 0.577 nan 8.370 nan 0.000 0.482 96 L N 4.095 125.162 121.223 -0.259 0.000 2.418 96 L HA 0.014 4.459 4.340 0.175 0.000 0.218 96 L C 2.130 178.942 176.870 -0.097 0.000 1.125 96 L CA 0.237 55.000 54.840 -0.129 0.000 0.835 96 L CB 0.054 42.060 42.059 -0.088 0.000 0.953 96 L HN 0.506 nan 8.230 nan 0.000 0.454 97 I N -0.484 120.017 120.570 -0.114 0.000 2.584 97 I HA -0.155 4.120 4.170 0.175 0.000 0.255 97 I C 2.252 178.338 176.117 -0.051 0.000 1.145 97 I CA 1.571 62.832 61.300 -0.065 0.000 1.462 97 I CB -0.090 37.879 38.000 -0.052 0.000 1.102 97 I HN 0.318 nan 8.210 nan 0.000 0.433 98 T N -4.130 110.387 114.554 -0.061 0.000 2.975 98 T HA 0.178 4.633 4.350 0.175 0.000 0.257 98 T C 0.843 175.523 174.700 -0.034 0.000 1.003 98 T CA -0.087 61.991 62.100 -0.037 0.000 0.932 98 T CB 0.200 69.053 68.868 -0.025 0.000 1.087 98 T HN 0.170 nan 8.240 nan 0.000 0.512 99 N N 1.015 119.686 118.700 -0.047 0.000 2.936 99 N HA -0.142 4.703 4.740 0.175 0.000 0.236 99 N C -0.582 174.911 175.510 -0.029 0.000 0.930 99 N CA 1.163 54.190 53.050 -0.038 0.000 0.966 99 N CB -1.400 37.072 38.487 -0.025 0.000 1.090 99 N HN 0.727 nan 8.380 nan 0.000 0.592 100 E N 1.101 121.286 120.200 -0.025 0.000 2.354 100 E HA 0.216 4.672 4.350 0.175 0.000 0.269 100 E C -0.045 176.552 176.600 -0.005 0.000 1.036 100 E CA 0.198 56.593 56.400 -0.007 0.000 0.876 100 E CB 0.852 30.556 29.700 0.007 0.000 1.009 100 E HN 0.145 nan 8.360 nan 0.000 0.416 101 E N 2.456 122.657 120.200 0.000 0.000 2.187 101 E HA 0.253 4.708 4.350 0.175 0.000 0.268 101 E C -0.764 175.840 176.600 0.008 0.000 0.896 101 E CA -0.675 55.724 56.400 -0.001 0.000 0.766 101 E CB 1.703 31.398 29.700 -0.008 0.000 1.142 101 E HN 0.367 nan 8.360 nan 0.000 0.408 102 K N 0.522 120.926 120.400 0.008 0.000 2.435 102 K HA 0.595 5.020 4.320 0.175 0.000 0.251 102 K C -0.775 175.828 176.600 0.006 0.000 0.954 102 K CA -0.825 55.471 56.287 0.014 0.000 0.820 102 K CB 1.909 34.428 32.500 0.033 0.000 1.292 102 K HN 0.125 nan 8.250 nan 0.000 0.436 103 T N 1.640 116.204 114.554 0.017 0.000 2.867 103 T HA 0.308 4.763 4.350 0.175 0.000 0.282 103 T C -0.919 173.805 174.700 0.041 0.000 1.000 103 T CA -0.677 61.438 62.100 0.024 0.000 1.042 103 T CB 0.977 69.858 68.868 0.022 0.000 0.973 103 T HN 0.746 nan 8.240 nan 0.000 0.465 104 E N 0.861 121.098 120.200 0.063 0.000 2.433 104 E HA 0.719 5.174 4.350 0.175 0.000 0.278 104 E C -1.317 175.342 176.600 0.098 0.000 0.976 104 E CA -1.342 55.106 56.400 0.081 0.000 0.793 104 E CB 1.563 31.330 29.700 0.111 0.000 1.311 104 E HN 0.582 nan 8.360 nan 0.000 0.460 105 A N 1.202 124.062 122.820 0.068 0.000 2.302 105 A HA 0.584 5.009 4.320 0.175 0.000 0.285 105 A C -1.133 176.514 177.584 0.105 0.000 1.105 105 A CA -0.415 51.632 52.037 0.018 0.000 0.816 105 A CB 0.045 19.029 19.000 -0.026 0.000 1.067 105 A HN 0.620 nan 8.150 nan 0.000 0.489 106 Y N -1.273 119.058 120.300 0.052 0.000 2.545 106 Y HA 0.635 5.294 4.550 0.181 0.000 0.348 106 Y C -0.243 175.688 175.900 0.050 0.000 1.002 106 Y CA -1.276 56.859 58.100 0.058 0.000 1.039 106 Y CB 1.255 39.760 38.460 0.075 0.000 1.271 106 Y HN 0.501 nan 8.280 nan 0.000 0.467 107 D N 0.817 121.337 120.400 0.198 0.000 2.269 107 D HA 0.062 4.807 4.640 0.175 0.000 0.220 107 D C -0.200 176.293 176.300 0.321 0.000 0.962 107 D CA 1.203 55.297 54.000 0.156 0.000 0.884 107 D CB 0.386 41.248 40.800 0.103 0.000 1.023 107 D HN 0.377 nan 8.370 nan 0.000 0.484 108 K N 0.654 121.263 120.400 0.349 0.000 2.324 108 K HA 0.465 4.890 4.320 0.175 0.000 0.253 108 K C -0.924 175.792 176.600 0.194 0.000 0.932 108 K CA -0.883 55.602 56.287 0.329 0.000 0.799 108 K CB 2.908 35.558 32.500 0.250 0.000 1.154 108 K HN -0.057 nan 8.250 nan 0.000 0.425 109 L N 3.241 124.481 121.223 0.029 0.000 2.362 109 L HA 0.556 5.001 4.340 0.175 0.000 0.275 109 L C -1.143 175.746 176.870 0.030 0.000 0.998 109 L CA -0.482 54.231 54.840 -0.213 0.000 0.820 109 L CB 1.246 42.861 42.059 -0.739 0.000 1.270 109 L HN 0.571 nan 8.230 nan 0.000 0.415 110 I N 5.997 126.578 120.570 0.018 0.000 2.411 110 I HA 0.336 4.612 4.170 0.175 0.000 0.284 110 I C -0.552 175.591 176.117 0.044 0.000 1.012 110 I CA -0.457 60.883 61.300 0.067 0.000 1.119 110 I CB 1.560 39.559 38.000 -0.001 0.000 1.261 110 I HN 0.452 nan 8.210 nan 0.000 0.448 111 M N 5.920 125.559 119.600 0.064 0.000 2.261 111 M HA 0.200 4.785 4.480 0.175 0.000 0.349 111 M C 0.326 176.665 176.300 0.065 0.000 1.305 111 M CA -0.039 55.292 55.300 0.052 0.000 1.240 111 M CB 0.025 32.652 32.600 0.045 0.000 1.394 111 M HN 0.509 nan 8.290 nan 0.000 0.438 112 T N -2.312 112.281 114.554 0.064 0.000 3.316 112 T HA 0.172 4.627 4.350 0.175 0.000 0.253 112 T C 1.131 175.877 174.700 0.078 0.000 0.995 112 T CA -0.477 61.666 62.100 0.072 0.000 1.031 112 T CB -0.667 68.246 68.868 0.074 0.000 1.125 112 T HN 0.616 nan 8.240 nan 0.000 0.539 113 T N -1.796 112.802 114.554 0.073 0.000 3.113 113 T HA 0.453 4.908 4.350 0.175 0.000 0.256 113 T C 1.647 176.393 174.700 0.077 0.000 1.131 113 T CA 0.215 62.360 62.100 0.074 0.000 1.074 113 T CB -0.510 68.396 68.868 0.064 0.000 0.944 113 T HN 1.007 nan 8.240 nan 0.000 0.516 114 G N 1.964 110.811 108.800 0.078 0.000 2.566 114 G HA2 -0.198 3.867 3.960 0.175 0.000 0.280 114 G HA3 -0.198 3.867 3.960 0.175 0.000 0.280 114 G C -0.011 174.944 174.900 0.091 0.000 1.225 114 G CA 0.176 45.320 45.100 0.074 0.000 0.966 114 G HN 1.502 nan 8.290 nan 0.000 0.560 115 S N -0.422 115.322 115.700 0.073 0.000 2.600 115 S HA 0.789 5.364 4.470 0.175 0.000 0.300 115 S C -0.489 174.198 174.600 0.146 0.000 1.087 115 S CA 0.150 58.424 58.200 0.124 0.000 0.965 115 S CB 2.365 65.645 63.200 0.134 0.000 1.089 115 S HN 1.307 nan 8.310 nan 0.000 0.496 116 K N -0.652 119.879 120.400 0.218 0.000 2.328 116 K HA 0.719 5.144 4.320 0.175 0.000 0.246 116 K C -3.387 173.429 176.600 0.360 0.000 0.955 116 K CA -2.424 54.009 56.287 0.244 0.000 0.817 116 K CB 0.994 33.581 32.500 0.146 0.000 1.208 116 K HN 0.234 nan 8.250 nan 0.000 0.432 117 P HA 0.038 nan 4.420 nan 0.000 0.271 117 P C -0.834 176.492 177.300 0.044 0.000 1.216 117 P CA -0.154 63.038 63.100 0.153 0.000 0.771 117 P CB 0.592 32.359 31.700 0.111 0.000 0.864 118 T N 2.668 117.188 114.554 -0.055 0.000 2.779 118 T HA 0.271 4.726 4.350 0.175 0.000 0.296 118 T C 0.028 174.712 174.700 -0.026 0.000 0.938 118 T CA 0.075 62.160 62.100 -0.025 0.000 1.119 118 T CB -0.108 68.734 68.868 -0.044 0.000 0.891 118 T HN 0.065 nan 8.240 nan 0.000 0.526 119 V N 7.095 127.009 119.914 0.001 0.000 2.439 119 V HA 0.325 4.550 4.120 0.175 0.000 0.277 119 V C -1.927 174.178 176.094 0.017 0.000 1.008 119 V CA -1.553 60.752 62.300 0.008 0.000 0.846 119 V CB 1.095 32.921 31.823 0.006 0.000 1.031 119 V HN 0.754 nan 8.190 nan 0.000 0.441 120 P HA 0.447 nan 4.420 nan 0.000 0.278 120 P C -2.518 174.801 177.300 0.031 0.000 1.266 120 P CA -1.902 61.211 63.100 0.022 0.000 0.807 120 P CB 0.481 32.191 31.700 0.017 0.000 1.094 121 P HA 0.241 nan 4.420 nan 0.000 0.226 121 P C 0.037 177.357 177.300 0.033 0.000 1.758 121 P CA -0.072 63.042 63.100 0.024 0.000 0.896 121 P CB -0.386 31.321 31.700 0.012 0.000 1.784 122 I N 2.175 122.779 120.570 0.056 0.000 2.598 122 I HA 0.070 4.346 4.170 0.175 0.000 0.284 122 I C -1.753 174.423 176.117 0.099 0.000 1.140 122 I CA -2.002 59.337 61.300 0.065 0.000 1.420 122 I CB 0.157 38.220 38.000 0.105 0.000 1.387 122 I HN -0.096 nan 8.210 nan 0.000 0.553 123 P HA 0.025 nan 4.420 nan 0.000 0.265 123 P C 0.793 178.182 177.300 0.148 0.000 1.193 123 P CA 0.514 63.657 63.100 0.071 0.000 0.765 123 P CB 0.601 32.320 31.700 0.032 0.000 0.823 124 G N 2.919 111.793 108.800 0.123 0.000 2.184 124 G HA2 -0.353 3.713 3.960 0.175 0.000 0.264 124 G HA3 -0.353 3.713 3.960 0.175 0.000 0.264 124 G C 0.880 175.846 174.900 0.110 0.000 0.975 124 G CA 0.252 45.437 45.100 0.143 0.000 0.642 124 G HN 0.579 nan 8.290 nan 0.000 0.536 125 I N 0.546 121.199 120.570 0.139 0.000 2.756 125 I HA -0.023 4.252 4.170 0.175 0.000 0.262 125 I C 2.045 178.065 176.117 -0.161 0.000 1.225 125 I CA 1.715 62.975 61.300 -0.066 0.000 1.472 125 I CB -0.003 38.054 38.000 0.095 0.000 1.094 125 I HN 0.160 nan 8.210 nan 0.000 0.454 126 D N 0.437 120.787 120.400 -0.082 0.000 2.348 126 D HA -0.086 4.659 4.640 0.175 0.000 0.216 126 D C 1.196 177.424 176.300 -0.120 0.000 0.970 126 D CA 0.275 54.223 54.000 -0.086 0.000 0.889 126 D CB -0.034 40.740 40.800 -0.043 0.000 0.912 126 D HN 0.273 nan 8.370 nan 0.000 0.524 127 S N -0.865 114.749 115.700 -0.143 0.000 2.566 127 S HA 0.005 4.580 4.470 0.175 0.000 0.280 127 S C 1.604 176.091 174.600 -0.188 0.000 1.343 127 S CA 0.332 58.450 58.200 -0.136 0.000 1.036 127 S CB 0.952 64.078 63.200 -0.123 0.000 0.866 127 S HN 0.216 nan 8.310 nan 0.000 0.526 128 S N 3.743 119.345 115.700 -0.163 0.000 2.515 128 S HA 0.036 4.611 4.470 0.175 0.000 0.231 128 S C 1.352 175.775 174.600 -0.296 0.000 0.987 128 S CA 0.339 58.404 58.200 -0.224 0.000 0.936 128 S CB -0.277 62.836 63.200 -0.146 0.000 0.766 128 S HN 0.795 nan 8.310 nan 0.000 0.528 129 R N 0.474 120.865 120.500 -0.183 0.000 2.334 129 R HA 0.306 4.751 4.340 0.175 0.000 0.220 129 R C -0.729 175.528 176.300 -0.072 0.000 0.917 129 R CA -0.036 56.024 56.100 -0.067 0.000 1.073 129 R CB 0.431 30.733 30.300 0.003 0.000 1.056 129 R HN 0.282 nan 8.270 nan 0.000 0.506 130 V N 1.362 121.114 119.914 -0.270 0.000 2.370 130 V HA 0.276 4.501 4.120 0.175 0.000 0.283 130 V C -0.837 175.092 176.094 -0.274 0.000 1.023 130 V CA -0.724 61.422 62.300 -0.255 0.000 0.857 130 V CB 1.014 32.565 31.823 -0.453 0.000 0.985 130 V HN 0.044 nan 8.190 nan 0.000 0.443 131 Y N 4.263 124.484 120.300 -0.131 0.000 2.429 131 Y HA 0.640 5.292 4.550 0.171 0.000 0.342 131 Y C 0.225 176.097 175.900 -0.047 0.000 1.004 131 Y CA -0.751 57.305 58.100 -0.074 0.000 1.075 131 Y CB 1.600 40.026 38.460 -0.055 0.000 1.214 131 Y HN 0.429 nan 8.280 nan 0.000 0.455 132 L N 1.675 122.968 121.223 0.117 0.000 2.431 132 L HA 0.525 4.970 4.340 0.175 0.000 0.260 132 L C -0.351 176.611 176.870 0.154 0.000 1.098 132 L CA -0.804 54.099 54.840 0.105 0.000 0.800 132 L CB 1.354 43.462 42.059 0.081 0.000 1.210 132 L HN 0.682 nan 8.230 nan 0.000 0.465 133 C N 1.450 120.851 119.300 0.169 0.000 3.418 133 C HA 0.256 4.822 4.460 0.175 0.000 0.238 133 C C 0.699 175.859 174.990 0.283 0.000 1.205 133 C CA -0.515 58.625 59.018 0.202 0.000 1.376 133 C CB -0.284 27.564 27.740 0.181 0.000 1.826 133 C HN 0.938 nan 8.230 nan 0.000 0.513 134 K N 1.968 122.531 120.400 0.271 0.000 2.412 134 K HA 0.221 4.646 4.320 0.175 0.000 0.201 134 K C 0.544 177.283 176.600 0.231 0.000 1.275 134 K CA 0.481 56.945 56.287 0.295 0.000 0.910 134 K CB 0.392 33.084 32.500 0.320 0.000 1.346 134 K HN 0.781 nan 8.250 nan 0.000 0.490 135 N N -2.048 116.772 118.700 0.201 0.000 3.167 135 N HA -0.010 4.835 4.740 0.175 0.000 0.323 135 N C 0.402 175.936 175.510 0.040 0.000 1.478 135 N CA -0.665 52.500 53.050 0.192 0.000 0.753 135 N CB -0.326 38.246 38.487 0.143 0.000 1.721 135 N HN -0.133 nan 8.380 nan 0.000 0.618 136 Y N 0.362 120.401 120.300 -0.434 0.000 2.128 136 Y HA -0.072 4.573 4.550 0.158 0.000 0.284 136 Y C 1.393 177.102 175.900 -0.318 0.000 1.154 136 Y CA 2.053 59.572 58.100 -0.968 0.000 1.149 136 Y CB -0.554 37.224 38.460 -1.138 0.000 0.976 136 Y HN 0.517 nan 8.280 nan 0.000 0.505 137 N N 0.532 119.066 118.700 -0.277 0.000 2.244 137 N HA -0.156 4.689 4.740 0.175 0.000 0.183 137 N C 1.320 176.746 175.510 -0.140 0.000 1.016 137 N CA 1.475 54.369 53.050 -0.260 0.000 0.866 137 N CB -0.429 38.019 38.487 -0.064 0.000 0.980 137 N HN 0.490 nan 8.380 nan 0.000 0.430 138 D N 0.980 121.357 120.400 -0.039 0.000 2.097 138 D HA -0.062 4.683 4.640 0.175 0.000 0.195 138 D C 1.851 178.191 176.300 0.067 0.000 0.989 138 D CA 1.067 55.100 54.000 0.054 0.000 0.827 138 D CB -0.293 40.573 40.800 0.111 0.000 0.966 138 D HN 0.203 nan 8.370 nan 0.000 0.456 139 A N 0.898 123.749 122.820 0.053 0.000 1.877 139 A HA -0.203 4.222 4.320 0.175 0.000 0.216 139 A C 2.114 179.782 177.584 0.140 0.000 1.186 139 A CA 2.022 54.146 52.037 0.146 0.000 0.620 139 A CB -0.459 18.721 19.000 0.301 0.000 0.822 139 A HN 0.125 nan 8.150 nan 0.000 0.443 140 K N 0.202 120.583 120.400 -0.031 0.000 2.063 140 K HA -0.165 4.260 4.320 0.175 0.000 0.208 140 K C 2.046 178.689 176.600 0.072 0.000 1.048 140 K CA 2.106 58.380 56.287 -0.022 0.000 0.928 140 K CB -0.244 32.031 32.500 -0.375 0.000 0.713 140 K HN 0.445 nan 8.250 nan 0.000 0.442 141 K N -0.009 120.416 120.400 0.042 0.000 2.057 141 K HA -0.091 4.334 4.320 0.175 0.000 0.207 141 K C 2.031 178.695 176.600 0.107 0.000 1.049 141 K CA 1.500 57.852 56.287 0.109 0.000 0.931 141 K CB -0.123 32.469 32.500 0.153 0.000 0.714 141 K HN 0.138 nan 8.250 nan 0.000 0.440 142 L N -0.148 121.112 121.223 0.061 0.000 2.093 142 L HA -0.154 4.291 4.340 0.175 0.000 0.208 142 L C 2.267 179.117 176.870 -0.033 0.000 1.085 142 L CA 0.998 55.790 54.840 -0.081 0.000 0.755 142 L CB -0.334 41.701 42.059 -0.040 0.000 0.904 142 L HN 0.203 nan 8.230 nan 0.000 0.435 143 F N 0.935 120.804 119.950 -0.135 0.000 2.171 143 F HA -0.227 4.407 4.527 0.179 0.000 0.300 143 F C 2.349 178.118 175.800 -0.051 0.000 1.090 143 F CA 1.661 59.562 58.000 -0.165 0.000 1.293 143 F CB 0.043 38.860 39.000 -0.306 0.000 1.013 143 F HN 0.073 nan 8.300 nan 0.000 0.486 144 E N -0.454 119.830 120.200 0.139 0.000 2.107 144 E HA -0.159 4.296 4.350 0.175 0.000 0.191 144 E C 1.870 178.469 176.600 -0.002 0.000 0.982 144 E CA 1.462 57.912 56.400 0.083 0.000 0.809 144 E CB -0.080 29.689 29.700 0.116 0.000 0.756 144 E HN 0.559 nan 8.360 nan 0.000 0.459 145 E N -0.185 119.997 120.200 -0.031 0.000 2.372 145 E HA 0.133 4.588 4.350 0.175 0.000 0.201 145 E C 1.922 178.443 176.600 -0.132 0.000 0.938 145 E CA 0.366 56.741 56.400 -0.043 0.000 0.944 145 E CB 0.296 30.025 29.700 0.047 0.000 0.937 145 E HN 0.137 nan 8.360 nan 0.000 0.495 146 A N 2.394 125.081 122.820 -0.222 0.000 1.940 146 A HA -0.108 4.317 4.320 0.175 0.000 0.219 146 A C -0.430 177.115 177.584 -0.066 0.000 1.176 146 A CA 1.176 53.047 52.037 -0.277 0.000 0.631 146 A CB -1.364 17.404 19.000 -0.386 0.000 0.814 146 A HN 0.107 nan 8.150 nan 0.000 0.446 147 P HA -0.132 nan 4.420 nan 0.000 0.221 147 P C 0.911 178.241 177.300 0.049 0.000 1.145 147 P CA 1.179 64.327 63.100 0.079 0.000 0.795 147 P CB -0.056 31.624 31.700 -0.034 0.000 0.775 148 K N -0.822 119.586 120.400 0.013 0.000 2.365 148 K HA 0.107 4.532 4.320 0.175 0.000 0.199 148 K C 0.975 177.590 176.600 0.025 0.000 1.045 148 K CA 0.245 56.539 56.287 0.012 0.000 0.962 148 K CB -0.157 32.345 32.500 0.005 0.000 0.759 148 K HN 0.112 nan 8.250 nan 0.000 0.469 149 A N 1.368 124.215 122.820 0.046 0.000 2.304 149 A HA 0.208 4.633 4.320 0.175 0.000 0.301 149 A C 0.447 178.117 177.584 0.143 0.000 1.132 149 A CA -0.530 51.535 52.037 0.047 0.000 0.819 149 A CB 0.755 19.721 19.000 -0.057 0.000 1.094 149 A HN 0.077 nan 8.150 nan 0.000 0.492 150 K N 0.270 120.721 120.400 0.086 0.000 2.284 150 K HA 0.092 4.517 4.320 0.175 0.000 0.198 150 K C -0.307 176.372 176.600 0.131 0.000 1.048 150 K CA 0.968 57.309 56.287 0.090 0.000 0.987 150 K CB 0.321 32.839 32.500 0.030 0.000 0.800 150 K HN 0.633 nan 8.250 nan 0.000 0.486 151 T N 1.483 116.077 114.554 0.066 0.000 2.879 151 T HA 0.485 4.940 4.350 0.175 0.000 0.290 151 T C -0.661 174.000 174.700 -0.065 0.000 0.993 151 T CA -0.552 61.562 62.100 0.024 0.000 0.975 151 T CB 1.719 70.596 68.868 0.016 0.000 0.981 151 T HN -0.036 nan 8.240 nan 0.000 0.439 152 I N 2.487 122.978 120.570 -0.133 0.000 2.436 152 I HA 0.359 4.634 4.170 0.175 0.000 0.289 152 I C 0.111 176.147 176.117 -0.136 0.000 1.010 152 I CA -0.681 60.468 61.300 -0.252 0.000 1.098 152 I CB 2.095 39.748 38.000 -0.579 0.000 1.266 152 I HN 0.472 nan 8.210 nan 0.000 0.434 153 T N 7.015 121.517 114.554 -0.086 0.000 2.795 153 T HA 0.582 5.037 4.350 0.175 0.000 0.282 153 T C -0.159 174.531 174.700 -0.016 0.000 0.980 153 T CA -0.221 61.864 62.100 -0.024 0.000 1.012 153 T CB 0.888 69.776 68.868 0.034 0.000 0.936 153 T HN 0.259 nan 8.240 nan 0.000 0.457 154 I N 3.973 124.541 120.570 -0.004 0.000 2.362 154 I HA 0.410 4.685 4.170 0.175 0.000 0.289 154 I C -0.702 175.439 176.117 0.039 0.000 0.994 154 I CA -0.808 60.502 61.300 0.018 0.000 1.158 154 I CB 1.451 39.460 38.000 0.015 0.000 1.315 154 I HN 0.466 nan 8.210 nan 0.000 0.451 155 I N 5.863 126.475 120.570 0.069 0.000 2.312 155 I HA 0.648 4.923 4.170 0.175 0.000 0.290 155 I C 0.446 176.601 176.117 0.063 0.000 1.008 155 I CA -0.093 61.255 61.300 0.081 0.000 1.226 155 I CB 1.325 39.418 38.000 0.156 0.000 1.371 155 I HN 0.735 nan 8.210 nan 0.000 0.468 156 G N 3.847 112.680 108.800 0.055 0.000 3.434 156 G HA2 -0.022 4.043 3.960 0.175 0.000 0.686 156 G HA3 -0.022 4.043 3.960 0.175 0.000 0.686 156 G C -0.118 174.838 174.900 0.093 0.000 1.099 156 G CA -0.318 44.827 45.100 0.074 0.000 0.931 156 G HN 0.845 nan 8.290 nan 0.000 0.520 157 S N 1.704 117.480 115.700 0.127 0.000 2.484 157 S HA 0.641 5.217 4.470 0.175 0.000 0.242 157 S C 1.263 175.999 174.600 0.227 0.000 1.158 157 S CA 0.583 58.868 58.200 0.141 0.000 1.162 157 S CB 0.716 63.985 63.200 0.116 0.000 0.850 157 S HN 1.819 nan 8.310 nan 0.000 0.477 158 G N 0.690 109.651 108.800 0.268 0.000 2.489 158 G HA2 0.346 4.411 3.960 0.175 0.000 0.271 158 G HA3 0.346 4.411 3.960 0.175 0.000 0.271 158 G C 0.297 175.370 174.900 0.289 0.000 1.427 158 G CA -0.747 44.598 45.100 0.409 0.000 1.057 158 G HN 0.390 nan 8.290 nan 0.000 0.532 159 Y N -0.713 119.593 120.300 0.010 0.000 2.128 159 Y HA -0.148 4.508 4.550 0.176 0.000 0.284 159 Y C 2.837 178.754 175.900 0.029 0.000 1.154 159 Y CA 1.247 59.318 58.100 -0.048 0.000 1.149 159 Y CB -0.086 38.274 38.460 -0.167 0.000 0.976 159 Y HN 0.210 nan 8.280 nan 0.000 0.505 160 I N -0.951 119.757 120.570 0.231 0.000 2.233 160 I HA -0.223 4.052 4.170 0.175 0.000 0.243 160 I C 2.697 178.892 176.117 0.129 0.000 1.093 160 I CA 1.348 62.755 61.300 0.178 0.000 1.380 160 I CB -0.922 37.206 38.000 0.213 0.000 1.067 160 I HN 0.230 nan 8.210 nan 0.000 0.413 161 G N 0.577 109.452 108.800 0.125 0.000 2.446 161 G HA2 -0.278 3.787 3.960 0.175 0.000 0.217 161 G HA3 -0.278 3.787 3.960 0.175 0.000 0.217 161 G C 1.867 176.813 174.900 0.077 0.000 1.168 161 G CA 0.922 46.078 45.100 0.093 0.000 0.771 161 G HN 0.489 nan 8.290 nan 0.000 0.551 162 A N 0.765 123.642 122.820 0.095 0.000 1.908 162 A HA -0.064 4.361 4.320 0.175 0.000 0.218 162 A C 2.179 179.833 177.584 0.117 0.000 1.181 162 A CA 2.000 54.123 52.037 0.144 0.000 0.627 162 A CB -0.439 18.625 19.000 0.107 0.000 0.818 162 A HN 0.471 nan 8.150 nan 0.000 0.445 163 E N -0.350 119.873 120.200 0.039 0.000 2.077 163 E HA -0.139 4.316 4.350 0.175 0.000 0.193 163 E C 1.992 178.589 176.600 -0.006 0.000 0.989 163 E CA 1.109 57.506 56.400 -0.006 0.000 0.800 163 E CB -0.258 29.446 29.700 0.006 0.000 0.746 163 E HN 0.627 nan 8.360 nan 0.000 0.452 164 L N 0.383 121.626 121.223 0.033 0.000 2.093 164 L HA -0.132 4.313 4.340 0.175 0.000 0.208 164 L C 2.596 179.523 176.870 0.095 0.000 1.085 164 L CA 0.796 55.655 54.840 0.033 0.000 0.755 164 L CB -0.455 41.674 42.059 0.116 0.000 0.904 164 L HN 0.140 nan 8.230 nan 0.000 0.435 165 A N -0.388 122.493 122.820 0.102 0.000 1.902 165 A HA -0.247 4.178 4.320 0.175 0.000 0.217 165 A C 2.307 180.007 177.584 0.194 0.000 1.181 165 A CA 1.747 53.851 52.037 0.112 0.000 0.623 165 A CB -0.480 18.473 19.000 -0.077 0.000 0.818 165 A HN 0.404 nan 8.150 nan 0.000 0.443 166 E N 0.183 120.477 120.200 0.157 0.000 2.031 166 E HA -0.164 4.291 4.350 0.175 0.000 0.193 166 E C 2.285 178.832 176.600 -0.087 0.000 0.994 166 E CA 1.271 57.620 56.400 -0.085 0.000 0.800 166 E CB -0.322 29.121 29.700 -0.429 0.000 0.752 166 E HN 0.465 nan 8.360 nan 0.000 0.447 167 A N 0.128 122.879 122.820 -0.115 0.000 1.908 167 A HA -0.199 4.226 4.320 0.175 0.000 0.218 167 A C 2.070 179.578 177.584 -0.127 0.000 1.181 167 A CA 1.593 53.524 52.037 -0.177 0.000 0.627 167 A CB -0.998 17.812 19.000 -0.317 0.000 0.818 167 A HN 0.436 nan 8.150 nan 0.000 0.445 168 Y N 0.341 120.663 120.300 0.037 0.000 2.420 168 Y HA -0.110 4.545 4.550 0.174 0.000 0.292 168 Y C 3.023 179.047 175.900 0.208 0.000 1.119 168 Y CA 0.962 59.112 58.100 0.083 0.000 1.229 168 Y CB 0.044 38.444 38.460 -0.100 0.000 1.026 168 Y HN 0.504 nan 8.280 nan 0.000 0.554 169 S N -0.162 115.728 115.700 0.316 0.000 2.447 169 S HA -0.143 4.432 4.470 0.175 0.000 0.233 169 S C 1.439 176.212 174.600 0.287 0.000 1.006 169 S CA 1.178 59.570 58.200 0.319 0.000 0.957 169 S CB -0.300 63.133 63.200 0.388 0.000 0.773 169 S HN 0.365 nan 8.310 nan 0.000 0.507 170 N N 1.452 120.287 118.700 0.225 0.000 2.398 170 N HA 0.133 4.978 4.740 0.175 0.000 0.188 170 N C 0.882 176.482 175.510 0.150 0.000 1.122 170 N CA 0.424 53.581 53.050 0.180 0.000 0.866 170 N CB 0.025 38.574 38.487 0.104 0.000 0.970 170 N HN 0.682 nan 8.380 nan 0.000 0.462 171 Q N 0.126 120.042 119.800 0.192 0.000 2.198 171 Q HA 0.236 4.681 4.340 0.175 0.000 0.209 171 Q C -0.470 175.541 176.000 0.018 0.000 0.848 171 Q CA -0.266 55.615 55.803 0.131 0.000 0.974 171 Q CB 0.424 29.299 28.738 0.229 0.000 1.115 171 Q HN 0.102 nan 8.270 nan 0.000 0.494 172 N N -0.376 118.378 118.700 0.090 0.000 2.776 172 N HA -0.193 4.652 4.740 0.175 0.000 0.250 172 N C -1.209 174.265 175.510 -0.061 0.000 1.112 172 N CA 0.910 53.972 53.050 0.020 0.000 0.733 172 N CB -1.728 36.740 38.487 -0.032 0.000 1.097 172 N HN 0.358 nan 8.380 nan 0.000 0.558 173 Y N 1.047 121.387 120.300 0.067 0.000 2.326 173 Y HA 0.178 4.835 4.550 0.177 0.000 0.333 173 Y C 1.496 177.417 175.900 0.035 0.000 1.240 173 Y CA -0.333 57.784 58.100 0.028 0.000 1.365 173 Y CB 0.486 38.946 38.460 -0.001 0.000 1.289 173 Y HN -0.030 nan 8.280 nan 0.000 0.548 174 N N 1.509 120.311 118.700 0.170 0.000 2.483 174 N HA 0.174 5.019 4.740 0.175 0.000 0.264 174 N C -1.137 174.431 175.510 0.098 0.000 1.197 174 N CA 0.089 53.205 53.050 0.111 0.000 0.927 174 N CB 1.087 39.614 38.487 0.067 0.000 1.065 174 N HN 0.252 nan 8.380 nan 0.000 0.461 175 V N 2.765 122.729 119.914 0.083 0.000 2.577 175 V HA 0.318 4.543 4.120 0.175 0.000 0.303 175 V C -0.330 175.776 176.094 0.019 0.000 1.042 175 V CA -1.045 61.282 62.300 0.045 0.000 0.872 175 V CB 1.922 33.799 31.823 0.090 0.000 0.998 175 V HN 0.556 nan 8.190 nan 0.000 0.423 176 N N 3.757 122.452 118.700 -0.008 0.000 2.399 176 N HA 0.605 5.451 4.740 0.175 0.000 0.295 176 N C -1.176 174.312 175.510 -0.038 0.000 1.048 176 N CA -0.480 52.560 53.050 -0.016 0.000 0.886 176 N CB 2.784 41.267 38.487 -0.006 0.000 1.185 176 N HN 0.521 nan 8.380 nan 0.000 0.487 177 L N 3.329 124.513 121.223 -0.064 0.000 2.342 177 L HA 0.580 5.025 4.340 0.175 0.000 0.276 177 L C -1.113 175.728 176.870 -0.048 0.000 0.997 177 L CA -0.433 54.356 54.840 -0.084 0.000 0.838 177 L CB 0.693 42.626 42.059 -0.210 0.000 1.224 177 L HN 0.445 nan 8.230 nan 0.000 0.416 178 I N 3.972 124.531 120.570 -0.018 0.000 2.404 178 I HA 0.523 4.798 4.170 0.175 0.000 0.293 178 I C -0.837 175.282 176.117 0.003 0.000 0.992 178 I CA -0.471 60.823 61.300 -0.010 0.000 1.149 178 I CB 1.936 39.930 38.000 -0.010 0.000 1.315 178 I HN 0.597 nan 8.210 nan 0.000 0.446 179 D N 2.464 122.865 120.400 0.000 0.000 2.655 179 D HA 0.399 5.144 4.640 0.175 0.000 0.229 179 D C 0.762 177.035 176.300 -0.045 0.000 1.229 179 D CA -0.430 53.575 54.000 0.008 0.000 0.807 179 D CB 1.996 42.843 40.800 0.077 0.000 1.514 179 D HN 0.541 nan 8.370 nan 0.000 0.444 180 G N 0.187 108.912 108.800 -0.124 0.000 2.443 180 G HA2 -0.079 3.986 3.960 0.175 0.000 0.219 180 G HA3 -0.079 3.986 3.960 0.175 0.000 0.219 180 G C 0.328 175.049 174.900 -0.297 0.000 1.131 180 G CA 0.742 45.704 45.100 -0.230 0.000 0.775 180 G HN 0.532 nan 8.290 nan 0.000 0.547 181 H N -0.604 118.384 119.070 -0.137 0.000 2.603 181 H HA 0.289 4.950 4.556 0.174 0.000 0.370 181 H C 0.985 176.248 175.328 -0.109 0.000 1.225 181 H CA -0.386 55.517 56.048 -0.242 0.000 1.410 181 H CB 1.173 30.734 29.762 -0.334 0.000 1.495 181 H HN -0.085 nan 8.280 nan 0.000 0.602 182 E N 0.920 121.144 120.200 0.040 0.000 2.427 182 E HA 0.008 4.463 4.350 0.175 0.000 0.196 182 E C -0.133 176.561 176.600 0.158 0.000 1.028 182 E CA 0.586 57.037 56.400 0.085 0.000 0.864 182 E CB 0.308 30.059 29.700 0.085 0.000 0.813 182 E HN 0.479 nan 8.360 nan 0.000 0.514 183 R N -0.403 120.243 120.500 0.243 0.000 2.673 183 R HA 0.315 4.760 4.340 0.175 0.000 0.281 183 R C -0.306 176.145 176.300 0.251 0.000 0.991 183 R CA -0.733 55.519 56.100 0.253 0.000 0.896 183 R CB 2.190 32.669 30.300 0.298 0.000 1.201 183 R HN -0.146 nan 8.270 nan 0.000 0.457 184 V N 0.944 120.985 119.914 0.211 0.000 2.872 184 V HA 0.127 4.352 4.120 0.175 0.000 0.307 184 V C 0.936 177.168 176.094 0.228 0.000 1.072 184 V CA -0.352 62.076 62.300 0.213 0.000 1.148 184 V CB -0.031 31.936 31.823 0.239 0.000 0.954 184 V HN 0.855 nan 8.190 nan 0.000 0.490 185 L N 0.935 122.312 121.223 0.255 0.000 3.737 185 L HA -0.271 4.174 4.340 0.175 0.000 0.418 185 L C 1.228 178.239 176.870 0.234 0.000 1.216 185 L CA 1.179 56.224 54.840 0.340 0.000 0.915 185 L CB -2.148 40.109 42.059 0.331 0.000 1.834 185 L HN 1.032 nan 8.230 nan 0.000 0.943 186 Y N 0.961 121.242 120.300 -0.032 0.000 2.114 186 Y HA -0.304 4.350 4.550 0.174 0.000 0.282 186 Y C 2.334 178.063 175.900 -0.285 0.000 1.165 186 Y CA 2.505 60.492 58.100 -0.188 0.000 1.148 186 Y CB 0.025 38.200 38.460 -0.473 0.000 0.972 186 Y HN 0.236 nan 8.280 nan 0.000 0.504 187 K N -1.395 118.783 120.400 -0.370 0.000 2.365 187 K HA -0.119 4.306 4.320 0.175 0.000 0.199 187 K C 1.098 177.312 176.600 -0.643 0.000 1.045 187 K CA 1.396 57.312 56.287 -0.618 0.000 0.962 187 K CB -0.105 31.844 32.500 -0.918 0.000 0.759 187 K HN 0.486 nan 8.250 nan 0.000 0.469 188 Y N -1.996 118.239 120.300 -0.109 0.000 2.535 188 Y HA 0.230 4.887 4.550 0.178 0.000 0.264 188 Y C 0.250 175.763 175.900 -0.645 0.000 1.087 188 Y CA -0.642 57.301 58.100 -0.261 0.000 1.285 188 Y CB 0.778 39.237 38.460 -0.002 0.000 1.200 188 Y HN -0.186 nan 8.280 nan 0.000 0.514 189 F N -0.177 119.788 119.950 0.025 0.000 2.613 189 F HA 0.299 4.930 4.527 0.174 0.000 0.310 189 F C -0.536 175.263 175.800 -0.000 0.000 1.085 189 F CA -1.589 56.376 58.000 -0.058 0.000 0.945 189 F CB 1.197 40.162 39.000 -0.058 0.000 1.298 189 F HN -0.272 nan 8.300 nan 0.000 0.455 190 D N 1.176 121.774 120.400 0.331 0.000 2.368 190 D HA 0.037 4.783 4.640 0.175 0.000 0.240 190 D C 1.125 177.607 176.300 0.303 0.000 1.169 190 D CA 0.027 54.194 54.000 0.278 0.000 0.906 190 D CB 0.908 41.931 40.800 0.372 0.000 1.187 190 D HN 0.547 nan 8.370 nan 0.000 0.435 191 K N 0.799 121.289 120.400 0.150 0.000 2.127 191 K HA -0.252 4.173 4.320 0.175 0.000 0.208 191 K C 1.233 177.907 176.600 0.124 0.000 1.047 191 K CA 1.578 57.942 56.287 0.128 0.000 0.927 191 K CB 0.129 32.678 32.500 0.082 0.000 0.716 191 K HN 0.254 nan 8.250 nan 0.000 0.450 192 E N -0.311 119.941 120.200 0.087 0.000 2.110 192 E HA -0.153 4.302 4.350 0.175 0.000 0.193 192 E C 1.619 178.157 176.600 -0.104 0.000 0.988 192 E CA 1.554 57.922 56.400 -0.054 0.000 0.804 192 E CB -0.161 29.438 29.700 -0.168 0.000 0.745 192 E HN 0.340 nan 8.360 nan 0.000 0.458 193 F N 0.111 120.115 119.950 0.091 0.000 2.163 193 F HA -0.098 4.536 4.527 0.177 0.000 0.297 193 F C 2.602 178.459 175.800 0.095 0.000 1.094 193 F CA 1.403 59.461 58.000 0.097 0.000 1.290 193 F CB -0.822 38.233 39.000 0.092 0.000 1.017 193 F HN 0.061 nan 8.300 nan 0.000 0.483 194 T N -3.360 111.354 114.554 0.266 0.000 3.055 194 T HA -0.076 4.379 4.350 0.175 0.000 0.265 194 T C 1.367 176.149 174.700 0.137 0.000 1.111 194 T CA 1.049 63.247 62.100 0.165 0.000 1.118 194 T CB -0.354 68.621 68.868 0.177 0.000 0.909 194 T HN 0.036 nan 8.240 nan 0.000 0.501 195 D N 1.378 121.850 120.400 0.120 0.000 2.144 195 D HA 0.092 4.837 4.640 0.175 0.000 0.200 195 D C 1.958 178.307 176.300 0.081 0.000 0.978 195 D CA 0.626 54.680 54.000 0.089 0.000 0.833 195 D CB -0.218 40.617 40.800 0.059 0.000 0.961 195 D HN 0.445 nan 8.370 nan 0.000 0.470 196 I N 0.286 120.908 120.570 0.087 0.000 2.202 196 I HA -0.224 4.051 4.170 0.175 0.000 0.242 196 I C 2.277 178.458 176.117 0.106 0.000 1.091 196 I CA 0.481 61.832 61.300 0.084 0.000 1.368 196 I CB -0.113 37.937 38.000 0.084 0.000 1.058 196 I HN 0.016 nan 8.210 nan 0.000 0.410 197 L N 1.318 122.619 121.223 0.131 0.000 2.046 197 L HA -0.161 4.284 4.340 0.175 0.000 0.208 197 L C 2.570 179.446 176.870 0.010 0.000 1.077 197 L CA 2.149 56.994 54.840 0.008 0.000 0.747 197 L CB -0.972 40.972 42.059 -0.191 0.000 0.896 197 L HN 0.208 nan 8.230 nan 0.000 0.432 198 A N -0.721 122.182 122.820 0.137 0.000 1.908 198 A HA -0.216 4.210 4.320 0.175 0.000 0.218 198 A C 2.264 179.951 177.584 0.172 0.000 1.181 198 A CA 1.843 54.019 52.037 0.231 0.000 0.627 198 A CB -0.510 18.598 19.000 0.181 0.000 0.818 198 A HN 0.413 nan 8.150 nan 0.000 0.445 199 K N -0.232 120.224 120.400 0.094 0.000 2.155 199 K HA -0.099 4.326 4.320 0.175 0.000 0.203 199 K C 1.404 178.017 176.600 0.022 0.000 1.052 199 K CA 1.298 57.618 56.287 0.055 0.000 0.948 199 K CB -0.456 32.062 32.500 0.030 0.000 0.728 199 K HN 0.443 nan 8.250 nan 0.000 0.448 200 D N 0.141 120.537 120.400 -0.007 0.000 2.117 200 D HA -0.126 4.620 4.640 0.175 0.000 0.197 200 D C 1.977 178.191 176.300 -0.142 0.000 0.987 200 D CA 1.041 54.973 54.000 -0.113 0.000 0.829 200 D CB -0.328 40.403 40.800 -0.115 0.000 0.961 200 D HN 0.262 nan 8.370 nan 0.000 0.460 201 Y N 1.292 121.622 120.300 0.049 0.000 2.097 201 Y HA -0.199 4.455 4.550 0.173 0.000 0.282 201 Y C 2.532 178.473 175.900 0.070 0.000 1.152 201 Y CA 1.109 59.284 58.100 0.124 0.000 1.136 201 Y CB -0.005 38.553 38.460 0.163 0.000 0.975 201 Y HN 0.022 nan 8.280 nan 0.000 0.498 202 E N -0.186 120.145 120.200 0.218 0.000 2.085 202 E HA -0.247 4.208 4.350 0.175 0.000 0.194 202 E C 2.269 178.891 176.600 0.037 0.000 0.994 202 E CA 0.951 57.418 56.400 0.111 0.000 0.801 202 E CB -0.253 29.495 29.700 0.081 0.000 0.743 202 E HN 0.473 nan 8.360 nan 0.000 0.453 203 A N 0.514 123.316 122.820 -0.029 0.000 2.119 203 A HA -0.124 4.302 4.320 0.175 0.000 0.217 203 A C 0.943 178.348 177.584 -0.298 0.000 1.153 203 A CA 1.068 53.008 52.037 -0.162 0.000 0.692 203 A CB -0.436 18.430 19.000 -0.224 0.000 0.799 203 A HN 0.229 nan 8.150 nan 0.000 0.458 204 H N -1.583 117.415 119.070 -0.120 0.000 2.507 204 H HA 0.399 5.062 4.556 0.177 0.000 0.294 204 H C 1.431 176.797 175.328 0.063 0.000 1.064 204 H CA 0.401 56.422 56.048 -0.046 0.000 1.138 204 H CB 0.148 29.850 29.762 -0.099 0.000 1.515 204 H HN 0.500 nan 8.280 nan 0.000 0.547 205 G N 0.093 108.965 108.800 0.120 0.000 2.179 205 G HA2 -0.314 3.751 3.960 0.175 0.000 0.260 205 G HA3 -0.314 3.751 3.960 0.175 0.000 0.260 205 G C 0.232 175.205 174.900 0.121 0.000 0.977 205 G CA 0.266 45.429 45.100 0.105 0.000 0.641 205 G HN 0.272 nan 8.290 nan 0.000 0.533 206 V N 1.298 121.313 119.914 0.168 0.000 2.521 206 V HA 0.313 4.538 4.120 0.175 0.000 0.286 206 V C 0.737 176.873 176.094 0.070 0.000 1.034 206 V CA 0.039 62.412 62.300 0.123 0.000 1.045 206 V CB 1.316 33.222 31.823 0.138 0.000 0.974 206 V HN 0.456 nan 8.190 nan 0.000 0.480 207 N N 5.555 124.275 118.700 0.033 0.000 2.415 207 N HA 0.270 5.115 4.740 0.175 0.000 0.246 207 N C -0.705 174.800 175.510 -0.008 0.000 1.078 207 N CA -0.187 52.874 53.050 0.019 0.000 0.942 207 N CB 0.390 38.887 38.487 0.016 0.000 1.140 207 N HN 0.628 nan 8.380 nan 0.000 0.501 208 L N 3.378 124.602 121.223 0.002 0.000 2.281 208 L HA 0.347 4.792 4.340 0.175 0.000 0.285 208 L C -0.349 176.522 176.870 0.001 0.000 1.074 208 L CA -0.806 54.028 54.840 -0.010 0.000 0.817 208 L CB 1.049 43.124 42.059 0.027 0.000 1.168 208 L HN 0.238 nan 8.230 nan 0.000 0.434 209 V N 6.171 126.079 119.914 -0.009 0.000 2.250 209 V HA 0.377 4.602 4.120 0.175 0.000 0.268 209 V C 0.089 176.180 176.094 -0.006 0.000 1.043 209 V CA -0.235 62.060 62.300 -0.008 0.000 0.814 209 V CB 0.959 32.773 31.823 -0.016 0.000 1.072 209 V HN 0.547 nan 8.190 nan 0.000 0.451 210 L N 2.841 124.067 121.223 0.005 0.000 2.334 210 L HA 0.885 5.330 4.340 0.175 0.000 0.273 210 L C 1.147 178.015 176.870 -0.003 0.000 1.013 210 L CA -0.199 54.649 54.840 0.013 0.000 0.816 210 L CB 1.837 43.923 42.059 0.045 0.000 1.278 210 L HN 0.675 nan 8.230 nan 0.000 0.431 211 G N 1.223 110.009 108.800 -0.023 0.000 2.201 211 G HA2 -0.221 3.844 3.960 0.175 0.000 0.212 211 G HA3 -0.221 3.844 3.960 0.175 0.000 0.212 211 G C 0.058 174.915 174.900 -0.072 0.000 0.994 211 G CA 0.115 45.188 45.100 -0.044 0.000 0.644 211 G HN 0.617 nan 8.290 nan 0.000 0.508 212 S N 0.039 115.694 115.700 -0.075 0.000 2.619 212 S HA 0.615 5.190 4.470 0.175 0.000 0.280 212 S C -0.090 174.451 174.600 -0.099 0.000 1.150 212 S CA -0.534 57.615 58.200 -0.085 0.000 0.978 212 S CB 1.046 64.205 63.200 -0.067 0.000 1.041 212 S HN 0.407 nan 8.310 nan 0.000 0.485 213 K N 2.167 122.498 120.400 -0.114 0.000 2.258 213 K HA 0.311 4.736 4.320 0.175 0.000 0.264 213 K C -0.343 176.182 176.600 -0.124 0.000 1.007 213 K CA -0.447 55.770 56.287 -0.117 0.000 0.941 213 K CB 0.620 33.049 32.500 -0.118 0.000 0.966 213 K HN 0.468 nan 8.250 nan 0.000 0.480 214 V N 2.537 122.365 119.914 -0.142 0.000 2.585 214 V HA -0.011 4.214 4.120 0.175 0.000 0.296 214 V C 0.900 176.862 176.094 -0.220 0.000 1.035 214 V CA 0.585 62.748 62.300 -0.228 0.000 1.084 214 V CB 0.926 32.559 31.823 -0.317 0.000 0.953 214 V HN 1.003 nan 8.190 nan 0.000 0.483 215 A N 3.848 126.526 122.820 -0.237 0.000 2.108 215 A HA 0.807 5.232 4.320 0.175 0.000 0.206 215 A C 0.815 178.286 177.584 -0.188 0.000 1.212 215 A CA 0.724 52.659 52.037 -0.171 0.000 0.843 215 A CB 0.324 19.248 19.000 -0.126 0.000 0.902 215 A HN 1.366 nan 8.150 nan 0.000 0.477 216 A N -1.250 121.383 122.820 -0.312 0.000 2.590 216 A HA 0.623 5.048 4.320 0.175 0.000 0.294 216 A C -1.656 175.671 177.584 -0.429 0.000 1.046 216 A CA -0.543 51.346 52.037 -0.248 0.000 0.684 216 A CB 0.288 19.221 19.000 -0.111 0.000 1.279 216 A HN 0.287 nan 8.150 nan 0.000 0.415 217 F N 0.531 120.472 119.950 -0.016 0.000 2.508 217 F HA 0.724 5.357 4.527 0.176 0.000 0.325 217 F C 0.424 176.216 175.800 -0.014 0.000 1.090 217 F CA -0.248 57.744 58.000 -0.015 0.000 0.945 217 F CB 2.310 41.301 39.000 -0.014 0.000 1.156 217 F HN 0.666 nan 8.300 nan 0.000 0.463 218 E N 1.874 122.176 120.200 0.170 0.000 2.256 218 E HA 0.196 4.651 4.350 0.175 0.000 0.268 218 E C -1.536 175.112 176.600 0.080 0.000 0.877 218 E CA -0.658 55.799 56.400 0.094 0.000 0.757 218 E CB 1.812 31.541 29.700 0.048 0.000 1.183 218 E HN 0.725 nan 8.360 nan 0.000 0.418 219 E N 3.140 123.372 120.200 0.053 0.000 2.167 219 E HA 0.346 4.801 4.350 0.175 0.000 0.284 219 E C -1.367 175.247 176.600 0.024 0.000 1.016 219 E CA -0.578 55.841 56.400 0.033 0.000 0.817 219 E CB 1.260 30.968 29.700 0.013 0.000 1.080 219 E HN 0.172 nan 8.360 nan 0.000 0.397 220 V N 6.055 125.982 119.914 0.022 0.000 2.525 220 V HA 0.199 4.424 4.120 0.175 0.000 0.299 220 V C 0.086 176.188 176.094 0.013 0.000 1.034 220 V CA -0.721 61.589 62.300 0.016 0.000 0.863 220 V CB 1.523 33.355 31.823 0.016 0.000 0.999 220 V HN 0.961 nan 8.190 nan 0.000 0.423 221 D N 3.123 123.529 120.400 0.009 0.000 3.685 221 D HA -0.214 4.531 4.640 0.175 0.000 0.152 221 D C 0.231 176.536 176.300 0.008 0.000 0.966 221 D CA 1.625 55.629 54.000 0.007 0.000 1.085 221 D CB -0.302 40.502 40.800 0.008 0.000 0.521 221 D HN 0.724 nan 8.370 nan 0.000 0.543 222 D N 2.468 122.874 120.400 0.009 0.000 2.615 222 D HA 0.291 5.036 4.640 0.175 0.000 0.236 222 D C -0.045 176.264 176.300 0.015 0.000 1.233 222 D CA 0.291 54.297 54.000 0.011 0.000 0.829 222 D CB 0.209 41.015 40.800 0.010 0.000 1.024 222 D HN 0.222 nan 8.370 nan 0.000 0.490 223 E N -0.080 120.130 120.200 0.017 0.000 2.410 223 E HA 0.591 5.046 4.350 0.175 0.000 0.269 223 E C -0.984 175.633 176.600 0.030 0.000 0.937 223 E CA -0.992 55.421 56.400 0.022 0.000 0.793 223 E CB 2.809 32.521 29.700 0.020 0.000 1.314 223 E HN -0.059 nan 8.360 nan 0.000 0.447 224 I N 1.574 122.169 120.570 0.042 0.000 2.465 224 I HA 0.406 4.681 4.170 0.175 0.000 0.291 224 I C -1.536 174.635 176.117 0.090 0.000 1.014 224 I CA -0.426 60.916 61.300 0.070 0.000 1.093 224 I CB 1.031 39.070 38.000 0.066 0.000 1.267 224 I HN 0.410 nan 8.210 nan 0.000 0.431 225 I N 6.593 127.223 120.570 0.101 0.000 2.339 225 I HA 0.336 4.611 4.170 0.175 0.000 0.290 225 I C -0.355 175.820 176.117 0.096 0.000 0.994 225 I CA -0.310 61.035 61.300 0.075 0.000 1.191 225 I CB 1.696 39.718 38.000 0.038 0.000 1.343 225 I HN 0.463 nan 8.210 nan 0.000 0.458 226 T N 6.424 121.014 114.554 0.060 0.000 2.767 226 T HA 0.374 4.829 4.350 0.175 0.000 0.284 226 T C -0.249 174.368 174.700 -0.138 0.000 0.973 226 T CA -0.734 61.327 62.100 -0.064 0.000 0.996 226 T CB 0.671 69.550 68.868 0.019 0.000 0.927 226 T HN 0.403 nan 8.240 nan 0.000 0.456 227 K N 3.007 123.267 120.400 -0.233 0.000 2.394 227 K HA 0.441 4.866 4.320 0.175 0.000 0.260 227 K C 0.404 176.894 176.600 -0.184 0.000 0.967 227 K CA -0.767 55.423 56.287 -0.162 0.000 0.855 227 K CB 1.488 33.911 32.500 -0.129 0.000 1.101 227 K HN 0.699 nan 8.250 nan 0.000 0.433 228 T N -0.647 113.829 114.554 -0.131 0.000 2.874 228 T HA 0.244 4.699 4.350 0.175 0.000 0.281 228 T C 1.535 176.177 174.700 -0.097 0.000 0.994 228 T CA -0.801 61.228 62.100 -0.119 0.000 1.015 228 T CB 0.686 69.499 68.868 -0.091 0.000 1.028 228 T HN 0.440 nan 8.240 nan 0.000 0.523 229 L N 0.801 121.969 121.223 -0.091 0.000 2.127 229 L HA -0.070 4.375 4.340 0.175 0.000 0.211 229 L C 2.313 179.147 176.870 -0.059 0.000 1.089 229 L CA 1.671 56.466 54.840 -0.074 0.000 0.757 229 L CB -0.583 41.432 42.059 -0.073 0.000 0.899 229 L HN 0.839 nan 8.230 nan 0.000 0.434 230 D N -0.796 119.570 120.400 -0.056 0.000 2.349 230 D HA 0.019 4.765 4.640 0.175 0.000 0.224 230 D C 1.393 177.670 176.300 -0.038 0.000 1.029 230 D CA 0.814 54.788 54.000 -0.043 0.000 0.879 230 D CB 0.245 41.021 40.800 -0.040 0.000 0.906 230 D HN 0.275 nan 8.370 nan 0.000 0.528 231 G N -0.107 108.667 108.800 -0.044 0.000 2.163 231 G HA2 -0.229 3.836 3.960 0.175 0.000 0.213 231 G HA3 -0.229 3.836 3.960 0.175 0.000 0.213 231 G C 0.122 175.001 174.900 -0.036 0.000 0.991 231 G CA -0.254 44.824 45.100 -0.038 0.000 0.653 231 G HN 0.306 nan 8.290 nan 0.000 0.518 232 K N 0.967 121.343 120.400 -0.041 0.000 2.237 232 K HA 0.414 4.840 4.320 0.175 0.000 0.270 232 K C 0.071 176.646 176.600 -0.041 0.000 1.015 232 K CA 0.046 56.312 56.287 -0.035 0.000 0.949 232 K CB 0.930 33.410 32.500 -0.034 0.000 0.976 232 K HN 0.511 nan 8.250 nan 0.000 0.472 233 E N 2.754 122.936 120.200 -0.030 0.000 2.220 233 E HA 0.284 4.739 4.350 0.175 0.000 0.256 233 E C -0.569 176.022 176.600 -0.015 0.000 0.881 233 E CA -0.561 55.822 56.400 -0.027 0.000 0.766 233 E CB 1.289 30.977 29.700 -0.020 0.000 1.187 233 E HN 0.245 nan 8.360 nan 0.000 0.419 234 I N 3.130 123.691 120.570 -0.014 0.000 2.328 234 I HA 0.249 4.525 4.170 0.175 0.000 0.287 234 I C 0.177 176.304 176.117 0.017 0.000 1.012 234 I CA -0.597 60.703 61.300 -0.000 0.000 1.195 234 I CB 0.906 38.904 38.000 -0.002 0.000 1.350 234 I HN 0.365 nan 8.210 nan 0.000 0.464 235 K N 5.112 125.522 120.400 0.016 0.000 2.172 235 K HA 0.576 5.001 4.320 0.175 0.000 0.276 235 K C -0.120 176.493 176.600 0.022 0.000 1.013 235 K CA -0.161 56.140 56.287 0.023 0.000 0.913 235 K CB 1.116 33.627 32.500 0.017 0.000 1.055 235 K HN 0.834 nan 8.250 nan 0.000 0.461 236 S N 1.544 117.260 115.700 0.026 0.000 2.656 236 S HA 0.272 4.848 4.470 0.175 0.000 0.273 236 S C -0.213 174.394 174.600 0.011 0.000 1.168 236 S CA -0.864 57.343 58.200 0.013 0.000 0.817 236 S CB 1.287 64.489 63.200 0.004 0.000 1.146 236 S HN 0.622 nan 8.310 nan 0.000 0.475 237 D N 0.565 120.962 120.400 -0.005 0.000 2.183 237 D HA 0.207 4.952 4.640 0.175 0.000 0.205 237 D C 0.967 177.269 176.300 0.003 0.000 0.962 237 D CA 1.386 55.386 54.000 -0.002 0.000 0.849 237 D CB 0.017 40.812 40.800 -0.008 0.000 0.978 237 D HN 0.728 nan 8.370 nan 0.000 0.488 238 I N -2.958 117.593 120.570 -0.032 0.000 3.074 238 I HA 0.708 4.983 4.170 0.175 0.000 0.310 238 I C -1.565 174.536 176.117 -0.025 0.000 1.153 238 I CA -1.349 59.950 61.300 -0.002 0.000 0.993 238 I CB 2.644 40.592 38.000 -0.086 0.000 1.237 238 I HN -0.243 nan 8.210 nan 0.000 0.443 239 A N 4.534 127.371 122.820 0.028 0.000 2.386 239 A HA 0.875 5.300 4.320 0.175 0.000 0.311 239 A C -0.978 176.626 177.584 0.033 0.000 1.068 239 A CA -0.628 51.416 52.037 0.012 0.000 0.743 239 A CB 1.284 20.291 19.000 0.012 0.000 1.258 239 A HN 0.685 nan 8.150 nan 0.000 0.429 240 I N 2.189 122.768 120.570 0.016 0.000 2.389 240 I HA 0.284 4.559 4.170 0.175 0.000 0.288 240 I C -0.908 175.238 176.117 0.049 0.000 0.999 240 I CA -0.691 60.636 61.300 0.046 0.000 1.129 240 I CB 1.770 39.785 38.000 0.026 0.000 1.288 240 I HN 0.532 nan 8.210 nan 0.000 0.444 241 L N 6.903 128.149 121.223 0.039 0.000 2.281 241 L HA 0.310 4.755 4.340 0.175 0.000 0.285 241 L C -0.471 176.409 176.870 0.016 0.000 1.074 241 L CA 0.455 55.313 54.840 0.031 0.000 0.817 241 L CB 0.543 42.601 42.059 -0.002 0.000 1.168 241 L HN 0.739 nan 8.230 nan 0.000 0.434 242 C N 5.639 124.948 119.300 0.014 0.000 3.359 242 C HA 0.307 4.872 4.460 0.175 0.000 0.194 242 C C 0.936 175.906 174.990 -0.034 0.000 1.659 242 C CA -0.727 58.285 59.018 -0.010 0.000 1.338 242 C CB -1.257 26.516 27.740 0.056 0.000 2.109 242 C HN 0.788 nan 8.230 nan 0.000 0.518 243 I N -0.738 119.777 120.570 -0.092 0.000 3.816 243 I HA 0.618 4.893 4.170 0.175 0.000 0.334 243 I C 0.786 176.825 176.117 -0.130 0.000 1.551 243 I CA 0.199 61.464 61.300 -0.059 0.000 1.153 243 I CB -0.327 37.663 38.000 -0.017 0.000 1.197 243 I HN 0.437 nan 8.210 nan 0.000 0.439 244 G N 1.159 109.771 108.800 -0.314 0.000 2.631 244 G HA2 -0.095 3.971 3.960 0.175 0.000 0.504 244 G HA3 -0.095 3.971 3.960 0.175 0.000 0.504 244 G C -0.995 173.499 174.900 -0.676 0.000 1.306 244 G CA -0.706 44.174 45.100 -0.368 0.000 0.897 244 G HN 0.256 nan 8.290 nan 0.000 0.520 245 F N -0.010 120.012 119.950 0.120 0.000 2.629 245 F HA 0.884 5.545 4.527 0.225 0.000 0.316 245 F C 0.735 176.621 175.800 0.145 0.000 1.081 245 F CA -0.703 57.372 58.000 0.125 0.000 0.954 245 F CB 2.355 41.435 39.000 0.134 0.000 1.337 245 F HN 0.850 nan 8.300 nan 0.000 0.474 246 R N 0.032 120.720 120.500 0.313 0.000 2.771 246 R HA 0.628 5.073 4.340 0.175 0.000 0.274 246 R C -3.389 172.979 176.300 0.113 0.000 0.987 246 R CA -2.282 53.911 56.100 0.154 0.000 0.908 246 R CB 1.505 31.835 30.300 0.050 0.000 1.213 246 R HN 0.155 nan 8.270 nan 0.000 0.468 247 P HA -0.068 nan 4.420 nan 0.000 0.262 247 P C -0.796 176.516 177.300 0.020 0.000 1.182 247 P CA 0.099 63.181 63.100 -0.029 0.000 0.761 247 P CB 0.338 31.914 31.700 -0.206 0.000 0.795 248 N N 2.336 121.070 118.700 0.057 0.000 3.083 248 N HA 0.120 4.965 4.740 0.175 0.000 0.260 248 N C -0.148 175.386 175.510 0.039 0.000 1.163 248 N CA 0.266 53.348 53.050 0.054 0.000 1.060 248 N CB -0.584 37.947 38.487 0.072 0.000 1.345 248 N HN 0.126 nan 8.380 nan 0.000 0.515 249 T N 0.342 114.909 114.554 0.021 0.000 3.262 249 T HA 0.055 4.510 4.350 0.175 0.000 0.300 249 T C 1.189 175.895 174.700 0.010 0.000 0.959 249 T CA -0.234 61.874 62.100 0.014 0.000 0.936 249 T CB 0.260 69.127 68.868 -0.002 0.000 1.169 249 T HN 0.423 nan 8.240 nan 0.000 0.532 250 E N 1.400 121.607 120.200 0.013 0.000 2.118 250 E HA -0.064 4.391 4.350 0.175 0.000 0.195 250 E C 1.776 178.384 176.600 0.013 0.000 0.992 250 E CA 1.294 57.701 56.400 0.010 0.000 0.804 250 E CB -0.401 29.306 29.700 0.012 0.000 0.741 250 E HN 0.534 nan 8.360 nan 0.000 0.458 251 L N -0.216 121.016 121.223 0.016 0.000 2.129 251 L HA -0.184 4.261 4.340 0.175 0.000 0.212 251 L C 1.792 178.673 176.870 0.019 0.000 1.087 251 L CA 0.973 55.824 54.840 0.018 0.000 0.757 251 L CB -0.226 41.844 42.059 0.019 0.000 0.896 251 L HN 0.264 nan 8.230 nan 0.000 0.434 252 L N -1.208 120.025 121.223 0.016 0.000 2.808 252 L HA 0.142 4.587 4.340 0.175 0.000 0.246 252 L C 0.766 177.643 176.870 0.012 0.000 1.153 252 L CA -0.252 54.598 54.840 0.017 0.000 0.956 252 L CB 0.184 42.254 42.059 0.017 0.000 1.270 252 L HN 0.035 nan 8.230 nan 0.000 0.528 253 K N 1.117 121.522 120.400 0.008 0.000 2.472 253 K HA 0.147 4.572 4.320 0.175 0.000 0.280 253 K C 1.237 177.841 176.600 0.006 0.000 1.028 253 K CA 1.071 57.360 56.287 0.003 0.000 1.045 253 K CB 0.358 32.859 32.500 0.001 0.000 0.902 253 K HN 0.248 nan 8.250 nan 0.000 0.478 254 G N 3.627 112.429 108.800 0.004 0.000 2.184 254 G HA2 -0.310 3.756 3.960 0.175 0.000 0.264 254 G HA3 -0.310 3.756 3.960 0.175 0.000 0.264 254 G C 0.575 175.481 174.900 0.010 0.000 0.975 254 G CA 0.812 45.915 45.100 0.006 0.000 0.642 254 G HN 0.736 nan 8.290 nan 0.000 0.536 255 K N -0.751 119.657 120.400 0.013 0.000 2.399 255 K HA 0.467 4.892 4.320 0.175 0.000 0.196 255 K C 0.783 177.394 176.600 0.018 0.000 1.117 255 K CA 0.956 57.254 56.287 0.018 0.000 0.965 255 K CB 1.360 33.876 32.500 0.026 0.000 0.983 255 K HN 0.882 nan 8.250 nan 0.000 0.531 256 V N -2.116 117.807 119.914 0.015 0.000 3.078 256 V HA 0.744 4.969 4.120 0.175 0.000 0.311 256 V C -0.766 175.334 176.094 0.010 0.000 1.138 256 V CA -1.541 60.767 62.300 0.013 0.000 1.007 256 V CB 1.563 33.396 31.823 0.016 0.000 1.045 256 V HN 0.056 nan 8.190 nan 0.000 0.432 257 A N 4.411 127.237 122.820 0.011 0.000 2.520 257 A HA 0.661 5.086 4.320 0.175 0.000 0.245 257 A C -0.048 177.541 177.584 0.009 0.000 1.072 257 A CA 0.303 52.346 52.037 0.010 0.000 0.761 257 A CB -0.483 18.525 19.000 0.013 0.000 1.004 257 A HN 0.992 nan 8.150 nan 0.000 0.499 258 M N 1.989 121.590 119.600 0.001 0.000 2.593 258 M HA 0.415 5.000 4.480 0.175 0.000 0.290 258 M C -0.451 175.841 176.300 -0.014 0.000 1.244 258 M CA -0.516 54.780 55.300 -0.008 0.000 0.857 258 M CB 1.669 34.258 32.600 -0.019 0.000 1.738 258 M HN 0.526 nan 8.290 nan 0.000 0.461 259 L N 0.985 122.194 121.223 -0.024 0.000 2.474 259 L HA 0.021 4.466 4.340 0.175 0.000 0.259 259 L C 0.819 177.660 176.870 -0.047 0.000 1.232 259 L CA -0.216 54.604 54.840 -0.033 0.000 0.821 259 L CB 0.180 42.214 42.059 -0.043 0.000 1.108 259 L HN 0.731 nan 8.230 nan 0.000 0.495 260 D N 0.516 120.892 120.400 -0.041 0.000 2.190 260 D HA -0.172 4.573 4.640 0.175 0.000 0.200 260 D C 1.527 177.790 176.300 -0.061 0.000 0.992 260 D CA 1.380 55.355 54.000 -0.040 0.000 0.854 260 D CB -0.253 40.530 40.800 -0.029 0.000 0.936 260 D HN 0.588 nan 8.370 nan 0.000 0.462 261 N N -0.436 118.205 118.700 -0.099 0.000 2.461 261 N HA 0.022 4.868 4.740 0.175 0.000 0.188 261 N C 1.322 176.733 175.510 -0.166 0.000 1.134 261 N CA 1.067 54.033 53.050 -0.140 0.000 0.878 261 N CB 0.334 38.697 38.487 -0.207 0.000 0.972 261 N HN 0.203 nan 8.380 nan 0.000 0.456 262 G N -1.345 107.376 108.800 -0.131 0.000 2.195 262 G HA2 -0.162 3.903 3.960 0.175 0.000 0.224 262 G HA3 -0.162 3.903 3.960 0.175 0.000 0.224 262 G C 0.182 175.009 174.900 -0.121 0.000 0.990 262 G CA 0.033 45.068 45.100 -0.109 0.000 0.639 262 G HN 0.778 nan 8.290 nan 0.000 0.514 263 A N 0.473 123.182 122.820 -0.184 0.000 2.488 263 A HA 0.623 5.049 4.320 0.175 0.000 0.249 263 A C 0.618 178.188 177.584 -0.022 0.000 1.083 263 A CA 0.109 52.075 52.037 -0.118 0.000 0.768 263 A CB 0.086 19.013 19.000 -0.122 0.000 1.017 263 A HN 0.787 nan 8.150 nan 0.000 0.496 264 I N 3.497 124.078 120.570 0.017 0.000 2.436 264 I HA 0.069 4.345 4.170 0.175 0.000 0.289 264 I C 0.073 176.216 176.117 0.043 0.000 1.083 264 I CA 0.213 61.531 61.300 0.028 0.000 1.372 264 I CB 0.446 38.469 38.000 0.038 0.000 1.408 264 I HN 0.480 nan 8.210 nan 0.000 0.516 265 I N 6.600 127.192 120.570 0.036 0.000 2.533 265 I HA 0.107 4.382 4.170 0.175 0.000 0.284 265 I C 0.782 176.929 176.117 0.051 0.000 1.109 265 I CA 0.147 61.474 61.300 0.045 0.000 1.412 265 I CB 0.486 38.508 38.000 0.036 0.000 1.396 265 I HN 0.627 nan 8.210 nan 0.000 0.543 266 T N 0.940 115.530 114.554 0.061 0.000 2.930 266 T HA 0.483 4.938 4.350 0.175 0.000 0.290 266 T C -0.463 174.275 174.700 0.063 0.000 1.052 266 T CA -1.037 61.102 62.100 0.064 0.000 1.017 266 T CB 2.110 71.019 68.868 0.068 0.000 1.137 266 T HN 0.567 nan 8.240 nan 0.000 0.511 267 D N 0.027 120.474 120.400 0.077 0.000 2.469 267 D HA 0.193 4.938 4.640 0.175 0.000 0.278 267 D C 0.820 177.108 176.300 -0.020 0.000 1.231 267 D CA -0.674 53.361 54.000 0.058 0.000 1.075 267 D CB 0.139 41.015 40.800 0.126 0.000 1.121 267 D HN 0.718 nan 8.370 nan 0.000 0.571 268 E N -1.762 118.337 120.200 -0.168 0.000 2.478 268 E HA -0.085 4.370 4.350 0.175 0.000 0.198 268 E C 0.374 176.670 176.600 -0.508 0.000 1.046 268 E CA 0.549 56.706 56.400 -0.404 0.000 0.870 268 E CB -0.255 29.065 29.700 -0.635 0.000 0.818 268 E HN 0.458 nan 8.360 nan 0.000 0.527 269 Y N -0.765 119.567 120.300 0.054 0.000 2.584 269 Y HA 0.216 4.870 4.550 0.174 0.000 0.254 269 Y C 0.548 176.434 175.900 -0.024 0.000 1.177 269 Y CA -0.431 57.690 58.100 0.035 0.000 1.216 269 Y CB 0.639 39.162 38.460 0.105 0.000 1.172 269 Y HN -0.111 nan 8.280 nan 0.000 0.529 270 M N -1.587 118.065 119.600 0.086 0.000 3.008 270 M HA -0.248 4.337 4.480 0.175 0.000 0.213 270 M C -0.957 175.381 176.300 0.062 0.000 0.575 270 M CA 0.756 56.123 55.300 0.113 0.000 0.809 270 M CB -2.800 29.904 32.600 0.173 0.000 2.887 270 M HN 0.437 nan 8.290 nan 0.000 0.325 271 H N 0.948 120.030 119.070 0.020 0.000 2.722 271 H HA 0.425 5.088 4.556 0.177 0.000 0.328 271 H C 1.106 176.369 175.328 -0.108 0.000 1.067 271 H CA 0.792 56.685 56.048 -0.260 0.000 1.447 271 H CB 0.773 30.379 29.762 -0.260 0.000 1.469 271 H HN 0.414 nan 8.280 nan 0.000 0.544 272 S N 1.458 117.162 115.700 0.006 0.000 2.641 272 S HA -0.077 4.499 4.470 0.175 0.000 0.251 272 S C 1.774 176.382 174.600 0.013 0.000 1.332 272 S CA -0.153 58.059 58.200 0.020 0.000 0.968 272 S CB 0.529 63.736 63.200 0.011 0.000 0.987 272 S HN 0.786 nan 8.310 nan 0.000 0.587 273 S N -0.157 115.549 115.700 0.010 0.000 2.469 273 S HA -0.105 4.470 4.470 0.175 0.000 0.238 273 S C 0.703 175.294 174.600 -0.016 0.000 0.998 273 S CA 0.643 58.844 58.200 0.000 0.000 0.957 273 S CB -0.872 62.332 63.200 0.006 0.000 0.764 273 S HN 0.769 nan 8.310 nan 0.000 0.514 274 N N 1.031 119.721 118.700 -0.016 0.000 2.437 274 N HA 0.240 5.085 4.740 0.175 0.000 0.259 274 N C 0.748 176.219 175.510 -0.066 0.000 0.983 274 N CA -0.366 52.671 53.050 -0.021 0.000 0.937 274 N CB 1.417 39.915 38.487 0.018 0.000 1.122 274 N HN 0.136 nan 8.380 nan 0.000 0.499 275 R N 2.806 123.238 120.500 -0.112 0.000 2.154 275 R HA -0.109 4.336 4.340 0.175 0.000 0.248 275 R C 0.249 176.429 176.300 -0.199 0.000 1.155 275 R CA 1.820 57.775 56.100 -0.242 0.000 0.979 275 R CB 0.066 30.228 30.300 -0.230 0.000 0.869 275 R HN 0.588 nan 8.270 nan 0.000 0.452 276 D N -0.772 119.599 120.400 -0.048 0.000 2.340 276 D HA 0.119 4.864 4.640 0.175 0.000 0.217 276 D C -0.171 176.190 176.300 0.103 0.000 1.081 276 D CA 0.292 54.335 54.000 0.071 0.000 0.842 276 D CB 0.429 41.345 40.800 0.193 0.000 0.934 276 D HN 0.265 nan 8.370 nan 0.000 0.511 277 I N 1.132 121.695 120.570 -0.011 0.000 2.382 277 I HA 0.234 4.509 4.170 0.175 0.000 0.286 277 I C -0.449 175.639 176.117 -0.049 0.000 1.002 277 I CA -0.683 60.623 61.300 0.010 0.000 1.135 277 I CB 0.946 38.949 38.000 0.005 0.000 1.288 277 I HN -0.341 nan 8.210 nan 0.000 0.448 278 F N 4.380 124.350 119.950 0.034 0.000 2.403 278 F HA 0.767 5.399 4.527 0.175 0.000 0.326 278 F C 0.597 176.398 175.800 0.003 0.000 1.081 278 F CA -0.481 57.525 58.000 0.010 0.000 1.041 278 F CB 1.472 40.450 39.000 -0.037 0.000 1.234 278 F HN 0.396 nan 8.300 nan 0.000 0.503 279 A N 0.967 123.911 122.820 0.206 0.000 2.449 279 A HA 0.947 5.372 4.320 0.175 0.000 0.302 279 A C -1.519 176.129 177.584 0.106 0.000 1.048 279 A CA -0.458 51.654 52.037 0.125 0.000 0.708 279 A CB 1.440 20.493 19.000 0.090 0.000 1.274 279 A HN 1.188 nan 8.150 nan 0.000 0.410 280 A N 0.676 123.543 122.820 0.078 0.000 2.566 280 A HA 0.945 5.370 4.320 0.175 0.000 0.297 280 A C 0.391 178.000 177.584 0.043 0.000 1.059 280 A CA 0.425 52.491 52.037 0.048 0.000 0.691 280 A CB 0.654 19.672 19.000 0.030 0.000 1.282 280 A HN 2.927 nan 8.150 nan 0.000 0.401 281 G N 1.258 110.068 108.800 0.017 0.000 2.527 281 G HA2 -0.119 3.946 3.960 0.175 0.000 0.227 281 G HA3 -0.119 3.946 3.960 0.175 0.000 0.227 281 G C 0.155 175.071 174.900 0.027 0.000 1.291 281 G CA 0.636 45.736 45.100 0.001 0.000 0.904 281 G HN 0.864 nan 8.290 nan 0.000 0.577 282 D N 0.772 121.190 120.400 0.029 0.000 2.350 282 D HA 0.058 4.803 4.640 0.175 0.000 0.216 282 D C 2.645 179.092 176.300 0.245 0.000 0.968 282 D CA 1.679 55.740 54.000 0.101 0.000 0.894 282 D CB -0.180 40.647 40.800 0.045 0.000 0.909 282 D HN 0.634 nan 8.370 nan 0.000 0.520 283 S N -0.950 114.839 115.700 0.148 0.000 2.489 283 S HA 0.236 4.811 4.470 0.175 0.000 0.228 283 S C 0.960 175.633 174.600 0.121 0.000 0.995 283 S CA -0.014 58.258 58.200 0.119 0.000 0.934 283 S CB 0.290 63.538 63.200 0.082 0.000 0.771 283 S HN 0.163 nan 8.310 nan 0.000 0.522 284 A N 0.871 123.785 122.820 0.157 0.000 2.354 284 A HA 0.878 5.303 4.320 0.175 0.000 0.321 284 A C 0.029 177.731 177.584 0.195 0.000 1.125 284 A CA -0.519 51.597 52.037 0.132 0.000 0.799 284 A CB 1.077 20.131 19.000 0.091 0.000 1.293 284 A HN 0.658 nan 8.150 nan 0.000 0.452 285 A N 0.401 123.309 122.820 0.146 0.000 2.371 285 A HA 0.562 4.987 4.320 0.175 0.000 0.257 285 A C 0.482 178.122 177.584 0.093 0.000 1.089 285 A CA 0.174 52.298 52.037 0.145 0.000 0.794 285 A CB -0.112 18.945 19.000 0.095 0.000 1.029 285 A HN 2.063 nan 8.150 nan 0.000 0.488 286 V N 0.068 120.022 119.914 0.066 0.000 2.837 286 V HA 0.476 4.701 4.120 0.175 0.000 0.310 286 V C 0.171 176.321 176.094 0.094 0.000 1.059 286 V CA -0.664 61.673 62.300 0.063 0.000 1.004 286 V CB 0.995 32.839 31.823 0.035 0.000 1.045 286 V HN 0.907 nan 8.190 nan 0.000 0.465 287 H N 2.499 121.596 119.070 0.045 0.000 2.846 287 H HA 0.353 5.013 4.556 0.174 0.000 0.278 287 H C -1.145 174.246 175.328 0.105 0.000 1.117 287 H CA -0.190 55.891 56.048 0.056 0.000 1.406 287 H CB 0.260 30.027 29.762 0.008 0.000 1.445 287 H HN 0.772 nan 8.280 nan 0.000 0.469 288 Y N 5.705 125.784 120.300 -0.369 0.000 2.425 288 Y HA 0.135 4.790 4.550 0.176 0.000 0.347 288 Y C 0.624 176.390 175.900 -0.224 0.000 0.976 288 Y CA -0.669 57.304 58.100 -0.212 0.000 1.190 288 Y CB 0.215 38.578 38.460 -0.161 0.000 1.136 288 Y HN 0.750 nan 8.280 nan 0.000 0.517 289 N N 6.269 124.775 118.700 -0.323 0.000 2.120 289 N HA -0.101 4.744 4.740 0.175 0.000 0.188 289 N C -0.974 174.340 175.510 -0.326 0.000 1.024 289 N CA 1.341 54.264 53.050 -0.212 0.000 0.852 289 N CB -1.062 37.357 38.487 -0.113 0.000 1.003 289 N HN 0.526 nan 8.380 nan 0.000 0.424 290 P HA -0.051 nan 4.420 nan 0.000 0.218 290 P C 1.123 178.286 177.300 -0.228 0.000 1.149 290 P CA 1.550 64.407 63.100 -0.404 0.000 0.817 290 P CB -0.106 31.279 31.700 -0.525 0.000 0.785 291 T N -6.600 107.834 114.554 -0.201 0.000 3.054 291 T HA 0.201 4.656 4.350 0.175 0.000 0.255 291 T C 0.784 175.448 174.700 -0.060 0.000 1.035 291 T CA -0.111 61.963 62.100 -0.042 0.000 0.941 291 T CB -1.002 67.915 68.868 0.081 0.000 1.026 291 T HN -0.100 nan 8.240 nan 0.000 0.533 292 N N 1.625 120.252 118.700 -0.122 0.000 2.721 292 N HA -0.198 4.647 4.740 0.175 0.000 0.249 292 N C -0.269 175.142 175.510 -0.165 0.000 1.072 292 N CA 0.910 53.904 53.050 -0.093 0.000 0.710 292 N CB -1.412 37.095 38.487 0.033 0.000 0.993 292 N HN 0.958 nan 8.380 nan 0.000 0.547 293 S N -1.905 113.626 115.700 -0.281 0.000 2.685 293 S HA 0.583 5.158 4.470 0.175 0.000 0.282 293 S C -0.564 173.932 174.600 -0.175 0.000 1.159 293 S CA -1.141 56.967 58.200 -0.154 0.000 0.833 293 S CB 1.170 64.350 63.200 -0.034 0.000 1.151 293 S HN 0.149 nan 8.310 nan 0.000 0.485 294 N N 0.872 119.541 118.700 -0.052 0.000 2.520 294 N HA 0.633 5.478 4.740 0.175 0.000 0.273 294 N C -0.350 175.157 175.510 -0.005 0.000 1.155 294 N CA 0.160 53.204 53.050 -0.009 0.000 0.967 294 N CB 1.456 39.960 38.487 0.029 0.000 1.092 294 N HN 0.937 nan 8.380 nan 0.000 0.457 295 A N 1.548 124.366 122.820 -0.005 0.000 2.593 295 A HA 0.436 4.861 4.320 0.175 0.000 0.290 295 A C -1.896 175.708 177.584 0.034 0.000 1.126 295 A CA -0.617 51.394 52.037 -0.043 0.000 0.695 295 A CB 1.160 20.023 19.000 -0.230 0.000 1.290 295 A HN 0.556 nan 8.150 nan 0.000 0.414 296 Y N 1.184 121.410 120.300 -0.124 0.000 2.417 296 Y HA 0.652 5.303 4.550 0.169 0.000 0.336 296 Y C -0.672 175.154 175.900 -0.123 0.000 0.961 296 Y CA -1.154 56.892 58.100 -0.090 0.000 1.215 296 Y CB 0.710 39.140 38.460 -0.050 0.000 1.120 296 Y HN 0.419 nan 8.280 nan 0.000 0.499 297 I N 9.728 130.033 120.570 -0.442 0.000 2.668 297 I HA 0.242 4.517 4.170 0.175 0.000 0.276 297 I C -2.496 173.314 176.117 -0.511 0.000 1.139 297 I CA -1.797 59.248 61.300 -0.425 0.000 1.133 297 I CB 1.475 39.305 38.000 -0.282 0.000 1.327 297 I HN 0.443 nan 8.210 nan 0.000 0.520 298 P HA 0.323 nan 4.420 nan 0.000 0.260 298 P C -0.784 176.300 177.300 -0.360 0.000 1.651 298 P CA 0.165 62.931 63.100 -0.557 0.000 1.139 298 P CB 0.497 31.843 31.700 -0.590 0.000 1.756 299 L N 1.642 122.675 121.223 -0.317 0.000 2.388 299 L HA 0.542 4.987 4.340 0.175 0.000 0.264 299 L C 1.634 178.314 176.870 -0.316 0.000 0.998 299 L CA -1.084 53.579 54.840 -0.295 0.000 0.817 299 L CB 1.868 43.770 42.059 -0.262 0.000 1.338 299 L HN 0.021 nan 8.230 nan 0.000 0.414 300 A N 0.552 123.135 122.820 -0.395 0.000 1.986 300 A HA -0.193 4.232 4.320 0.175 0.000 0.220 300 A C 2.099 179.449 177.584 -0.390 0.000 1.171 300 A CA 2.509 54.175 52.037 -0.618 0.000 0.640 300 A CB -0.910 17.640 19.000 -0.750 0.000 0.811 300 A HN 0.933 nan 8.150 nan 0.000 0.451 301 T N -1.422 112.977 114.554 -0.259 0.000 2.788 301 T HA -0.175 4.280 4.350 0.175 0.000 0.268 301 T C 1.628 176.222 174.700 -0.176 0.000 1.044 301 T CA 1.467 63.458 62.100 -0.183 0.000 1.139 301 T CB -0.551 68.233 68.868 -0.140 0.000 0.867 301 T HN 0.454 nan 8.240 nan 0.000 0.454 302 N N 2.057 120.650 118.700 -0.178 0.000 2.216 302 N HA 0.139 4.984 4.740 0.175 0.000 0.183 302 N C 2.269 177.693 175.510 -0.145 0.000 1.017 302 N CA 1.302 54.264 53.050 -0.147 0.000 0.861 302 N CB -0.702 37.703 38.487 -0.138 0.000 0.986 302 N HN 0.612 nan 8.380 nan 0.000 0.428 303 A N 1.111 123.829 122.820 -0.170 0.000 1.877 303 A HA -0.110 4.315 4.320 0.175 0.000 0.216 303 A C 2.461 179.983 177.584 -0.103 0.000 1.186 303 A CA 2.013 53.981 52.037 -0.116 0.000 0.620 303 A CB -0.947 17.975 19.000 -0.130 0.000 0.822 303 A HN 0.194 nan 8.150 nan 0.000 0.443 304 V N -1.843 117.984 119.914 -0.145 0.000 2.427 304 V HA -0.203 4.022 4.120 0.175 0.000 0.248 304 V C 2.234 178.019 176.094 -0.516 0.000 1.051 304 V CA 2.082 64.237 62.300 -0.242 0.000 1.048 304 V CB -0.971 30.777 31.823 -0.124 0.000 0.666 304 V HN 0.494 nan 8.190 nan 0.000 0.456 305 R N 0.088 120.389 120.500 -0.332 0.000 2.066 305 R HA -0.073 4.373 4.340 0.175 0.000 0.232 305 R C 2.627 178.780 176.300 -0.244 0.000 1.131 305 R CA 2.074 57.993 56.100 -0.301 0.000 0.955 305 R CB -0.462 29.726 30.300 -0.187 0.000 0.851 305 R HN 0.618 nan 8.270 nan 0.000 0.432 306 Q N -0.533 119.168 119.800 -0.164 0.000 2.124 306 Q HA -0.085 4.360 4.340 0.175 0.000 0.202 306 Q C 2.210 178.152 176.000 -0.097 0.000 0.977 306 Q CA 1.372 57.116 55.803 -0.098 0.000 0.850 306 Q CB -0.167 28.541 28.738 -0.049 0.000 0.901 306 Q HN 0.494 nan 8.270 nan 0.000 0.429 307 G N 1.118 109.852 108.800 -0.110 0.000 2.418 307 G HA2 -0.304 3.761 3.960 0.175 0.000 0.217 307 G HA3 -0.304 3.761 3.960 0.175 0.000 0.217 307 G C 1.388 176.254 174.900 -0.056 0.000 1.158 307 G CA 0.784 45.862 45.100 -0.037 0.000 0.771 307 G HN 0.212 nan 8.290 nan 0.000 0.545 308 R N -0.125 120.196 120.500 -0.298 0.000 2.081 308 R HA 0.085 4.530 4.340 0.175 0.000 0.235 308 R C 2.518 178.767 176.300 -0.085 0.000 1.131 308 R CA 0.974 56.937 56.100 -0.228 0.000 0.960 308 R CB -0.346 29.600 30.300 -0.589 0.000 0.856 308 R HN 0.388 nan 8.270 nan 0.000 0.436 309 L N 0.084 121.242 121.223 -0.108 0.000 2.083 309 L HA -0.152 4.293 4.340 0.175 0.000 0.209 309 L C 2.384 179.226 176.870 -0.047 0.000 1.083 309 L CA 0.757 55.571 54.840 -0.043 0.000 0.752 309 L CB -0.296 41.742 42.059 -0.035 0.000 0.899 309 L HN 0.079 nan 8.230 nan 0.000 0.433 310 V N 0.258 120.109 119.914 -0.105 0.000 2.255 310 V HA -0.261 3.964 4.120 0.175 0.000 0.247 310 V C 2.621 178.520 176.094 -0.323 0.000 1.051 310 V CA 2.196 64.319 62.300 -0.295 0.000 1.018 310 V CB -1.299 30.347 31.823 -0.296 0.000 0.641 310 V HN 0.578 nan 8.190 nan 0.000 0.445 311 G N -0.543 108.175 108.800 -0.137 0.000 2.418 311 G HA2 -0.209 3.856 3.960 0.175 0.000 0.217 311 G HA3 -0.209 3.856 3.960 0.175 0.000 0.217 311 G C 1.601 176.549 174.900 0.080 0.000 1.158 311 G CA 0.936 46.012 45.100 -0.041 0.000 0.771 311 G HN 0.466 nan 8.290 nan 0.000 0.545 312 L N 0.429 121.693 121.223 0.068 0.000 2.083 312 L HA -0.015 4.430 4.340 0.175 0.000 0.209 312 L C 1.653 178.605 176.870 0.138 0.000 1.083 312 L CA 0.827 55.732 54.840 0.108 0.000 0.752 312 L CB -0.171 41.930 42.059 0.069 0.000 0.899 312 L HN 0.153 nan 8.230 nan 0.000 0.433 313 N N -0.389 118.357 118.700 0.076 0.000 2.251 313 N HA 0.046 4.892 4.740 0.175 0.000 0.217 313 N C 1.448 177.014 175.510 0.093 0.000 1.124 313 N CA 0.027 53.147 53.050 0.116 0.000 0.843 313 N CB 0.780 39.385 38.487 0.197 0.000 1.024 313 N HN 0.160 nan 8.380 nan 0.000 0.501 314 L N 1.111 122.280 121.223 -0.091 0.000 2.046 314 L HA -0.120 4.325 4.340 0.175 0.000 0.208 314 L C 2.046 178.955 176.870 0.065 0.000 1.077 314 L CA 1.830 56.500 54.840 -0.283 0.000 0.747 314 L CB -0.473 41.169 42.059 -0.694 0.000 0.896 314 L HN 0.225 nan 8.230 nan 0.000 0.432 315 T N -5.184 109.424 114.554 0.090 0.000 2.969 315 T HA 0.263 4.719 4.350 0.175 0.000 0.250 315 T C 0.417 175.207 174.700 0.151 0.000 1.021 315 T CA -0.330 61.861 62.100 0.152 0.000 1.003 315 T CB 0.129 69.092 68.868 0.160 0.000 1.040 315 T HN 0.353 nan 8.240 nan 0.000 0.492 316 E N 1.178 121.463 120.200 0.142 0.000 2.314 316 E HA 0.372 4.827 4.350 0.175 0.000 0.272 316 E C -1.770 174.823 176.600 -0.012 0.000 0.884 316 E CA -0.985 55.448 56.400 0.055 0.000 0.753 316 E CB 1.539 31.264 29.700 0.041 0.000 1.213 316 E HN 0.003 nan 8.360 nan 0.000 0.432 317 D N 2.497 122.784 120.400 -0.189 0.000 2.455 317 D HA 0.061 4.806 4.640 0.175 0.000 0.234 317 D C 0.362 176.427 176.300 -0.391 0.000 1.224 317 D CA 0.331 53.950 54.000 -0.635 0.000 0.999 317 D CB 0.542 40.671 40.800 -1.120 0.000 1.072 317 D HN 0.244 nan 8.370 nan 0.000 0.514 318 K N 0.238 120.595 120.400 -0.071 0.000 2.262 318 K HA 0.141 4.566 4.320 0.175 0.000 0.200 318 K C -0.016 176.685 176.600 0.168 0.000 1.058 318 K CA 0.429 56.750 56.287 0.058 0.000 0.974 318 K CB 1.002 33.541 32.500 0.065 0.000 0.910 318 K HN 0.087 nan 8.250 nan 0.000 0.484 319 V N 3.027 123.103 119.914 0.271 0.000 2.482 319 V HA 0.206 4.431 4.120 0.175 0.000 0.295 319 V C -0.846 175.368 176.094 0.199 0.000 1.026 319 V CA -0.981 61.441 62.300 0.204 0.000 0.856 319 V CB 1.632 33.517 31.823 0.104 0.000 1.001 319 V HN 0.096 nan 8.190 nan 0.000 0.424 320 K N 2.282 122.720 120.400 0.062 0.000 2.350 320 K HA 0.226 4.651 4.320 0.175 0.000 0.279 320 K C -0.176 176.331 176.600 -0.155 0.000 1.027 320 K CA -0.499 55.658 56.287 -0.217 0.000 0.969 320 K CB 0.752 33.115 32.500 -0.229 0.000 0.954 320 K HN 0.691 nan 8.250 nan 0.000 0.474 321 D N 2.524 122.802 120.400 -0.203 0.000 2.493 321 D HA -0.075 4.671 4.640 0.175 0.000 0.240 321 D C 0.534 176.751 176.300 -0.137 0.000 1.142 321 D CA 0.561 54.478 54.000 -0.137 0.000 0.872 321 D CB 0.720 41.443 40.800 -0.129 0.000 1.173 321 D HN 0.391 nan 8.370 nan 0.000 0.467 322 M N 2.270 121.815 119.600 -0.091 0.000 2.595 322 M HA 0.180 4.765 4.480 0.175 0.000 0.248 322 M C 1.240 177.512 176.300 -0.046 0.000 1.119 322 M CA 0.592 55.846 55.300 -0.077 0.000 1.079 322 M CB -0.260 32.308 32.600 -0.054 0.000 1.472 322 M HN 0.651 nan 8.290 nan 0.000 0.501 323 G N 0.510 109.299 108.800 -0.017 0.000 2.741 323 G HA2 -0.205 3.860 3.960 0.175 0.000 0.222 323 G HA3 -0.205 3.860 3.960 0.175 0.000 0.222 323 G C -0.435 174.493 174.900 0.047 0.000 1.364 323 G CA -0.238 44.914 45.100 0.086 0.000 0.866 323 G HN 0.310 nan 8.290 nan 0.000 0.555 324 T N -1.719 112.877 114.554 0.071 0.000 2.816 324 T HA 0.634 5.089 4.350 0.175 0.000 0.299 324 T C 0.052 174.772 174.700 0.034 0.000 1.230 324 T CA 0.081 62.206 62.100 0.042 0.000 1.007 324 T CB 1.910 70.804 68.868 0.044 0.000 1.289 324 T HN 0.639 nan 8.240 nan 0.000 0.508 325 Q N 0.488 120.304 119.800 0.027 0.000 2.149 325 Q HA 0.445 4.890 4.340 0.175 0.000 0.221 325 Q C 0.307 176.396 176.000 0.149 0.000 0.807 325 Q CA 0.244 56.044 55.803 -0.005 0.000 1.000 325 Q CB 0.884 29.596 28.738 -0.043 0.000 1.157 325 Q HN 0.692 nan 8.270 nan 0.000 0.487 326 S N 0.009 115.806 115.700 0.161 0.000 3.641 326 S HA -0.167 4.408 4.470 0.175 0.000 0.346 326 S C -0.426 174.168 174.600 -0.009 0.000 1.074 326 S CA 0.330 58.567 58.200 0.062 0.000 1.026 326 S CB -1.362 61.909 63.200 0.118 0.000 0.908 326 S HN 0.415 nan 8.310 nan 0.000 0.479 327 S N 2.215 117.904 115.700 -0.018 0.000 2.510 327 S HA 0.529 5.105 4.470 0.175 0.000 0.279 327 S C 0.157 174.733 174.600 -0.039 0.000 1.284 327 S CA 0.259 58.447 58.200 -0.019 0.000 1.059 327 S CB 1.202 64.394 63.200 -0.013 0.000 0.901 327 S HN 0.970 nan 8.310 nan 0.000 0.491 328 S N 1.648 117.345 115.700 -0.005 0.000 2.596 328 S HA 0.927 5.502 4.470 0.175 0.000 0.270 328 S C -0.531 174.188 174.600 0.198 0.000 1.155 328 S CA -0.755 57.462 58.200 0.028 0.000 0.827 328 S CB 1.842 64.948 63.200 -0.156 0.000 1.130 328 S HN 0.974 nan 8.310 nan 0.000 0.467 329 G N 0.277 109.250 108.800 0.288 0.000 2.646 329 G HA2 0.605 4.670 3.960 0.175 0.000 0.291 329 G HA3 0.605 4.670 3.960 0.175 0.000 0.291 329 G C -2.056 172.973 174.900 0.215 0.000 1.445 329 G CA -0.836 44.428 45.100 0.274 0.000 0.814 329 G HN 0.736 nan 8.290 nan 0.000 0.495 330 L N -0.365 120.928 121.223 0.116 0.000 2.376 330 L HA 0.672 5.117 4.340 0.175 0.000 0.258 330 L C -0.573 176.337 176.870 0.066 0.000 1.013 330 L CA -1.015 53.838 54.840 0.022 0.000 0.822 330 L CB 2.329 44.300 42.059 -0.146 0.000 1.388 330 L HN 0.664 nan 8.230 nan 0.000 0.413 331 K N 2.095 122.510 120.400 0.025 0.000 2.450 331 K HA 0.729 5.154 4.320 0.175 0.000 0.257 331 K C -1.652 174.930 176.600 -0.030 0.000 0.953 331 K CA -0.369 55.931 56.287 0.023 0.000 0.844 331 K CB 1.311 33.809 32.500 -0.003 0.000 1.103 331 K HN 0.527 nan 8.250 nan 0.000 0.429 332 L N 5.169 126.395 121.223 0.005 0.000 2.376 332 L HA 0.392 4.837 4.340 0.175 0.000 0.275 332 L C -0.696 176.119 176.870 -0.093 0.000 0.987 332 L CA -0.950 53.784 54.840 -0.177 0.000 0.828 332 L CB 1.215 43.139 42.059 -0.225 0.000 1.249 332 L HN 0.759 nan 8.230 nan 0.000 0.409 333 Y N 2.410 122.649 120.300 -0.102 0.000 3.589 333 Y HA -0.286 4.371 4.550 0.178 0.000 0.218 333 Y C 1.538 177.411 175.900 -0.045 0.000 1.234 333 Y CA 0.778 58.806 58.100 -0.120 0.000 1.576 333 Y CB -1.591 36.767 38.460 -0.169 0.000 1.487 333 Y HN 1.009 nan 8.280 nan 0.000 0.616 334 G N -0.232 108.594 108.800 0.043 0.000 2.212 334 G HA2 -0.402 3.663 3.960 0.175 0.000 0.266 334 G HA3 -0.402 3.663 3.960 0.175 0.000 0.266 334 G C 0.299 175.192 174.900 -0.012 0.000 0.978 334 G CA 0.349 45.462 45.100 0.021 0.000 0.632 334 G HN 0.638 nan 8.290 nan 0.000 0.537 335 R N 0.910 121.399 120.500 -0.019 0.000 2.312 335 R HA 0.541 4.986 4.340 0.175 0.000 0.311 335 R C -0.398 175.780 176.300 -0.205 0.000 1.004 335 R CA -0.146 55.863 56.100 -0.152 0.000 0.902 335 R CB 0.621 30.781 30.300 -0.233 0.000 1.073 335 R HN 0.074 nan 8.270 nan 0.000 0.457 336 T N 4.695 119.098 114.554 -0.251 0.000 2.832 336 T HA 0.248 4.703 4.350 0.175 0.000 0.296 336 T C -1.183 173.305 174.700 -0.353 0.000 0.968 336 T CA 0.286 62.279 62.100 -0.178 0.000 1.107 336 T CB 0.228 69.035 68.868 -0.102 0.000 0.916 336 T HN 0.371 nan 8.240 nan 0.000 0.517 337 Y N 2.258 122.482 120.300 -0.126 0.000 2.326 337 Y HA 0.529 5.185 4.550 0.175 0.000 0.329 337 Y C 0.054 175.959 175.900 0.009 0.000 0.973 337 Y CA -1.141 56.814 58.100 -0.241 0.000 1.162 337 Y CB 1.281 39.360 38.460 -0.634 0.000 1.147 337 Y HN 0.475 nan 8.280 nan 0.000 0.456 338 V N -0.490 119.579 119.914 0.259 0.000 2.962 338 V HA 0.928 5.153 4.120 0.175 0.000 0.313 338 V C -0.603 175.679 176.094 0.313 0.000 1.099 338 V CA -0.710 61.770 62.300 0.300 0.000 0.971 338 V CB 1.987 33.900 31.823 0.151 0.000 1.028 338 V HN 0.606 nan 8.190 nan 0.000 0.430 339 S N 1.093 116.898 115.700 0.176 0.000 2.564 339 S HA 0.828 5.403 4.470 0.175 0.000 0.274 339 S C -0.790 173.812 174.600 0.003 0.000 1.124 339 S CA 0.052 58.258 58.200 0.011 0.000 0.869 339 S CB 2.152 65.190 63.200 -0.269 0.000 1.105 339 S HN 1.494 nan 8.310 nan 0.000 0.472 340 T N 1.826 116.376 114.554 -0.006 0.000 2.900 340 T HA 0.710 5.165 4.350 0.175 0.000 0.303 340 T C 0.307 175.008 174.700 0.002 0.000 1.142 340 T CA 0.993 63.093 62.100 0.000 0.000 1.007 340 T CB 0.675 69.546 68.868 0.006 0.000 1.156 340 T HN 1.995 nan 8.240 nan 0.000 0.490 341 G N 3.142 111.955 108.800 0.023 0.000 2.562 341 G HA2 -0.152 3.913 3.960 0.175 0.000 0.250 341 G HA3 -0.152 3.913 3.960 0.175 0.000 0.250 341 G C -0.466 174.485 174.900 0.085 0.000 1.269 341 G CA -0.230 44.881 45.100 0.017 0.000 0.919 341 G HN 0.857 nan 8.290 nan 0.000 0.574 342 I N 2.344 122.949 120.570 0.059 0.000 2.638 342 I HA 0.282 4.558 4.170 0.175 0.000 0.286 342 I C 0.707 176.829 176.117 0.007 0.000 1.088 342 I CA -0.107 61.234 61.300 0.069 0.000 1.397 342 I CB 0.933 38.961 38.000 0.046 0.000 1.414 342 I HN 0.875 nan 8.210 nan 0.000 0.566 343 N N 1.215 119.903 118.700 -0.021 0.000 2.531 343 N HA 0.313 5.158 4.740 0.175 0.000 0.290 343 N C 0.501 175.981 175.510 -0.049 0.000 1.257 343 N CA -0.500 52.520 53.050 -0.050 0.000 0.863 343 N CB 0.308 38.733 38.487 -0.103 0.000 1.320 343 N HN 0.559 nan 8.380 nan 0.000 0.538 344 T N -3.842 110.682 114.554 -0.050 0.000 2.857 344 T HA 0.006 4.461 4.350 0.175 0.000 0.266 344 T C 1.797 176.456 174.700 -0.068 0.000 1.048 344 T CA 0.966 63.036 62.100 -0.049 0.000 1.139 344 T CB -0.842 68.005 68.868 -0.034 0.000 0.874 344 T HN 0.624 nan 8.240 nan 0.000 0.455 345 A N 1.525 124.276 122.820 -0.116 0.000 1.940 345 A HA 0.059 4.484 4.320 0.175 0.000 0.219 345 A C 2.304 179.833 177.584 -0.091 0.000 1.176 345 A CA 1.644 53.592 52.037 -0.149 0.000 0.631 345 A CB -0.823 17.990 19.000 -0.312 0.000 0.814 345 A HN 0.465 nan 8.150 nan 0.000 0.446 346 L N -0.709 120.462 121.223 -0.088 0.000 2.095 346 L HA 0.172 4.617 4.340 0.175 0.000 0.204 346 L C 2.599 179.452 176.870 -0.028 0.000 1.080 346 L CA 1.928 56.732 54.840 -0.059 0.000 0.759 346 L CB -0.979 41.046 42.059 -0.057 0.000 0.914 346 L HN 0.301 nan 8.230 nan 0.000 0.439 347 A N -0.224 122.581 122.820 -0.024 0.000 1.902 347 A HA -0.253 4.172 4.320 0.175 0.000 0.217 347 A C 2.439 180.014 177.584 -0.013 0.000 1.181 347 A CA 1.983 54.011 52.037 -0.015 0.000 0.623 347 A CB -0.691 18.294 19.000 -0.025 0.000 0.818 347 A HN 0.480 nan 8.150 nan 0.000 0.443 348 K N -0.106 120.284 120.400 -0.017 0.000 2.148 348 K HA -0.057 4.369 4.320 0.175 0.000 0.204 348 K C 2.044 178.648 176.600 0.006 0.000 1.050 348 K CA 1.228 57.513 56.287 -0.005 0.000 0.942 348 K CB -0.308 32.190 32.500 -0.002 0.000 0.724 348 K HN 0.359 nan 8.250 nan 0.000 0.446 349 A N 1.525 124.348 122.820 0.006 0.000 1.930 349 A HA -0.091 4.334 4.320 0.175 0.000 0.217 349 A C 1.257 178.845 177.584 0.007 0.000 1.175 349 A CA 1.316 53.361 52.037 0.013 0.000 0.627 349 A CB -0.202 18.804 19.000 0.010 0.000 0.815 349 A HN 0.399 nan 8.150 nan 0.000 0.443 350 N N 0.355 119.056 118.700 0.002 0.000 2.251 350 N HA 0.044 4.889 4.740 0.175 0.000 0.217 350 N C -0.434 175.077 175.510 0.003 0.000 1.124 350 N CA 0.089 53.141 53.050 0.003 0.000 0.843 350 N CB 0.133 38.623 38.487 0.005 0.000 1.024 350 N HN 0.374 nan 8.380 nan 0.000 0.501 351 N N 0.190 118.891 118.700 0.002 0.000 2.741 351 N HA -0.175 4.671 4.740 0.175 0.000 0.251 351 N C -0.771 174.737 175.510 -0.004 0.000 1.112 351 N CA 0.452 53.502 53.050 -0.000 0.000 0.750 351 N CB -1.115 37.373 38.487 0.001 0.000 1.119 351 N HN 0.300 nan 8.380 nan 0.000 0.561 352 L N 0.698 121.918 121.223 -0.005 0.000 2.331 352 L HA 0.239 4.685 4.340 0.175 0.000 0.278 352 L C 0.744 177.602 176.870 -0.021 0.000 1.106 352 L CA -0.035 54.799 54.840 -0.010 0.000 0.824 352 L CB 0.961 43.017 42.059 -0.005 0.000 1.142 352 L HN -0.028 nan 8.230 nan 0.000 0.443 353 K N 3.607 123.991 120.400 -0.025 0.000 2.267 353 K HA 0.439 4.864 4.320 0.175 0.000 0.282 353 K C -0.661 175.901 176.600 -0.064 0.000 1.078 353 K CA -0.276 55.988 56.287 -0.039 0.000 0.903 353 K CB 0.542 33.024 32.500 -0.030 0.000 1.111 353 K HN 0.419 nan 8.250 nan 0.000 0.475 354 V N -0.280 119.579 119.914 -0.091 0.000 3.126 354 V HA 0.715 4.940 4.120 0.175 0.000 0.314 354 V C -0.504 175.453 176.094 -0.229 0.000 1.138 354 V CA -0.848 61.358 62.300 -0.157 0.000 1.034 354 V CB 2.197 33.942 31.823 -0.130 0.000 1.075 354 V HN 0.549 nan 8.190 nan 0.000 0.442 355 S N 0.939 116.372 115.700 -0.446 0.000 2.621 355 S HA 0.753 5.329 4.470 0.175 0.000 0.302 355 S C -0.718 173.585 174.600 -0.495 0.000 1.093 355 S CA -0.581 57.296 58.200 -0.538 0.000 1.017 355 S CB 1.520 64.193 63.200 -0.879 0.000 1.077 355 S HN 0.994 nan 8.310 nan 0.000 0.517 356 E N 0.763 120.845 120.200 -0.197 0.000 2.321 356 E HA 0.558 5.013 4.350 0.175 0.000 0.278 356 E C -2.003 174.662 176.600 0.109 0.000 0.902 356 E CA -0.546 55.856 56.400 0.003 0.000 0.758 356 E CB 1.938 31.644 29.700 0.011 0.000 1.213 356 E HN 0.371 nan 8.360 nan 0.000 0.426 357 V N 5.532 125.559 119.914 0.188 0.000 2.667 357 V HA 0.639 4.864 4.120 0.175 0.000 0.308 357 V C -0.897 175.272 176.094 0.125 0.000 1.048 357 V CA -0.532 61.855 62.300 0.146 0.000 0.928 357 V CB 1.569 33.482 31.823 0.150 0.000 1.004 357 V HN 0.632 nan 8.190 nan 0.000 0.444 358 I N 7.167 127.792 120.570 0.092 0.000 2.478 358 I HA 0.566 4.841 4.170 0.175 0.000 0.287 358 I C -0.514 175.627 176.117 0.040 0.000 1.042 358 I CA -0.468 60.879 61.300 0.080 0.000 1.067 358 I CB 1.712 39.749 38.000 0.062 0.000 1.233 358 I HN 0.637 nan 8.210 nan 0.000 0.431 359 I N 2.496 123.087 120.570 0.035 0.000 3.174 359 I HA 1.024 5.299 4.170 0.175 0.000 0.313 359 I C -1.018 175.096 176.117 -0.005 0.000 1.155 359 I CA -0.850 60.459 61.300 0.015 0.000 0.977 359 I CB 2.457 40.475 38.000 0.030 0.000 1.248 359 I HN 0.535 nan 8.210 nan 0.000 0.453 360 A N 1.803 124.615 122.820 -0.013 0.000 2.422 360 A HA 0.797 5.222 4.320 0.175 0.000 0.302 360 A C -1.743 175.838 177.584 -0.005 0.000 1.041 360 A CA -0.282 51.740 52.037 -0.026 0.000 0.708 360 A CB 1.573 20.540 19.000 -0.056 0.000 1.257 360 A HN 0.805 nan 8.150 nan 0.000 0.414 361 D N 0.615 121.016 120.400 0.003 0.000 2.661 361 D HA 0.321 5.066 4.640 0.175 0.000 0.228 361 D C -0.927 175.377 176.300 0.008 0.000 1.210 361 D CA -0.393 53.617 54.000 0.017 0.000 0.826 361 D CB 1.365 42.197 40.800 0.053 0.000 1.542 361 D HN 0.377 nan 8.370 nan 0.000 0.447 362 N N 1.183 119.882 118.700 -0.002 0.000 2.458 362 N HA -0.004 4.842 4.740 0.175 0.000 0.258 362 N C 0.747 176.252 175.510 -0.009 0.000 1.219 362 N CA 0.185 53.221 53.050 -0.022 0.000 0.902 362 N CB 0.334 38.777 38.487 -0.074 0.000 1.076 362 N HN 0.520 nan 8.380 nan 0.000 0.455 363 Y N 1.701 121.955 120.300 -0.076 0.000 2.373 363 Y HA 0.026 4.682 4.550 0.177 0.000 0.293 363 Y C 0.734 176.712 175.900 0.130 0.000 1.129 363 Y CA 0.383 58.429 58.100 -0.090 0.000 1.226 363 Y CB 0.197 38.441 38.460 -0.360 0.000 1.000 363 Y HN 0.486 nan 8.280 nan 0.000 0.549 364 R N -0.130 119.981 120.500 -0.649 0.000 2.855 364 R HA 0.591 5.036 4.340 0.175 0.000 0.266 364 R C -3.331 172.743 176.300 -0.376 0.000 1.034 364 R CA -2.384 53.456 56.100 -0.433 0.000 0.944 364 R CB 0.995 30.942 30.300 -0.589 0.000 1.219 364 R HN -0.194 nan 8.270 nan 0.000 0.474 365 P HA 0.054 nan 4.420 nan 0.000 0.269 365 P C -0.340 176.664 177.300 -0.493 0.000 1.215 365 P CA -0.070 62.766 63.100 -0.439 0.000 0.780 365 P CB 0.612 31.878 31.700 -0.723 0.000 0.898 366 E N 0.846 120.882 120.200 -0.274 0.000 2.338 366 E HA -0.118 4.337 4.350 0.175 0.000 0.197 366 E C 1.228 177.767 176.600 -0.101 0.000 1.007 366 E CA 0.986 57.295 56.400 -0.151 0.000 0.849 366 E CB -0.791 28.883 29.700 -0.042 0.000 0.774 366 E HN 0.590 nan 8.360 nan 0.000 0.506 367 F N -0.833 119.107 119.950 -0.016 0.000 2.661 367 F HA 0.139 4.771 4.527 0.176 0.000 0.298 367 F C 0.690 176.476 175.800 -0.023 0.000 1.137 367 F CA -0.085 57.907 58.000 -0.014 0.000 1.454 367 F CB -0.415 38.582 39.000 -0.005 0.000 1.103 367 F HN -0.172 nan 8.300 nan 0.000 0.577 368 M N 1.129 120.530 119.600 -0.332 0.000 2.232 368 M HA 0.026 4.612 4.480 0.175 0.000 0.321 368 M C 1.199 177.461 176.300 -0.064 0.000 1.101 368 M CA -0.375 54.822 55.300 -0.171 0.000 1.181 368 M CB 0.489 32.910 32.600 -0.298 0.000 1.432 368 M HN 0.165 nan 8.290 nan 0.000 0.457 369 L N 1.108 122.316 121.223 -0.025 0.000 2.191 369 L HA -0.106 4.339 4.340 0.175 0.000 0.212 369 L C 1.068 177.924 176.870 -0.024 0.000 1.103 369 L CA 1.186 56.020 54.840 -0.011 0.000 0.769 369 L CB -0.745 41.313 42.059 -0.002 0.000 0.908 369 L HN 0.902 nan 8.230 nan 0.000 0.438 370 S N -3.639 112.034 115.700 -0.045 0.000 2.550 370 S HA 0.696 5.271 4.470 0.175 0.000 0.270 370 S C -0.398 174.160 174.600 -0.070 0.000 1.145 370 S CA -0.424 57.755 58.200 -0.036 0.000 0.852 370 S CB 2.602 65.799 63.200 -0.005 0.000 1.119 370 S HN -0.012 nan 8.310 nan 0.000 0.465 371 T N 0.060 114.582 114.554 -0.054 0.000 2.762 371 T HA 0.619 5.075 4.350 0.175 0.000 0.301 371 T C -2.464 172.275 174.700 0.065 0.000 1.299 371 T CA -0.520 61.524 62.100 -0.093 0.000 1.005 371 T CB 1.780 70.488 68.868 -0.268 0.000 1.377 371 T HN 0.746 nan 8.240 nan 0.000 0.504 372 D N 1.409 121.929 120.400 0.201 0.000 2.857 372 D HA 0.284 5.030 4.640 0.175 0.000 0.227 372 D C -0.986 175.410 176.300 0.161 0.000 1.192 372 D CA -0.489 53.627 54.000 0.194 0.000 0.857 372 D CB 2.495 43.438 40.800 0.239 0.000 1.645 372 D HN 0.648 nan 8.370 nan 0.000 0.482 373 E N 0.485 120.714 120.200 0.049 0.000 2.392 373 E HA 0.246 4.701 4.350 0.175 0.000 0.264 373 E C -1.036 175.548 176.600 -0.028 0.000 1.024 373 E CA -0.202 56.200 56.400 0.004 0.000 0.903 373 E CB 1.188 30.871 29.700 -0.028 0.000 0.963 373 E HN 0.111 nan 8.360 nan 0.000 0.432 374 V N 6.556 126.433 119.914 -0.062 0.000 2.444 374 V HA 0.347 4.572 4.120 0.175 0.000 0.294 374 V C -1.221 174.830 176.094 -0.073 0.000 1.022 374 V CA -0.847 61.381 62.300 -0.120 0.000 0.850 374 V CB 1.421 33.073 31.823 -0.285 0.000 0.992 374 V HN 0.582 nan 8.190 nan 0.000 0.426 375 L N 8.283 129.461 121.223 -0.075 0.000 2.292 375 L HA 0.717 5.162 4.340 0.175 0.000 0.284 375 L C -0.341 176.564 176.870 0.059 0.000 1.065 375 L CA 0.407 55.181 54.840 -0.110 0.000 0.806 375 L CB 1.142 43.007 42.059 -0.324 0.000 1.175 375 L HN 0.760 nan 8.230 nan 0.000 0.431 376 M N 4.110 123.771 119.600 0.100 0.000 2.446 376 M HA 0.534 5.119 4.480 0.175 0.000 0.294 376 M C -0.760 175.710 176.300 0.283 0.000 1.158 376 M CA -0.563 54.890 55.300 0.256 0.000 0.899 376 M CB 2.466 35.172 32.600 0.176 0.000 1.687 376 M HN 0.656 nan 8.290 nan 0.000 0.455 377 S N 2.052 117.970 115.700 0.363 0.000 2.548 377 S HA 0.896 5.472 4.470 0.175 0.000 0.286 377 S C -1.357 173.360 174.600 0.195 0.000 1.098 377 S CA -0.861 57.506 58.200 0.279 0.000 0.930 377 S CB 2.424 65.841 63.200 0.361 0.000 1.070 377 S HN 0.660 nan 8.310 nan 0.000 0.480 378 L N 2.404 123.730 121.223 0.172 0.000 2.409 378 L HA 0.699 5.144 4.340 0.175 0.000 0.272 378 L C -1.397 175.597 176.870 0.206 0.000 0.980 378 L CA -0.477 54.464 54.840 0.167 0.000 0.826 378 L CB 2.013 44.161 42.059 0.150 0.000 1.268 378 L HN 0.719 nan 8.230 nan 0.000 0.407 379 V N 5.657 125.664 119.914 0.156 0.000 2.435 379 V HA 0.607 4.833 4.120 0.175 0.000 0.290 379 V C -0.826 175.361 176.094 0.154 0.000 1.030 379 V CA -0.438 61.916 62.300 0.089 0.000 0.881 379 V CB 1.241 33.078 31.823 0.022 0.000 0.983 379 V HN 0.751 nan 8.190 nan 0.000 0.445 380 Y N 0.720 121.022 120.300 0.005 0.000 2.625 380 Y HA 0.591 5.246 4.550 0.175 0.000 0.338 380 Y C -0.780 175.119 175.900 -0.002 0.000 1.123 380 Y CA -1.597 56.502 58.100 -0.002 0.000 1.046 380 Y CB 1.281 39.740 38.460 -0.001 0.000 1.299 380 Y HN 0.543 nan 8.280 nan 0.000 0.464 381 D N 3.706 124.171 120.400 0.107 0.000 2.325 381 D HA 0.190 4.935 4.640 0.175 0.000 0.251 381 D C -1.742 174.608 176.300 0.085 0.000 1.196 381 D CA -2.009 52.009 54.000 0.030 0.000 0.866 381 D CB 1.726 42.556 40.800 0.049 0.000 1.101 381 D HN 0.439 nan 8.370 nan 0.000 0.476 382 P HA -0.114 nan 4.420 nan 0.000 0.222 382 P C 0.787 178.139 177.300 0.087 0.000 1.147 382 P CA 1.009 64.141 63.100 0.052 0.000 0.790 382 P CB 0.505 32.192 31.700 -0.022 0.000 0.780 383 K N -0.652 119.781 120.400 0.056 0.000 2.166 383 K HA 0.029 4.454 4.320 0.175 0.000 0.201 383 K C 1.871 178.500 176.600 0.048 0.000 1.052 383 K CA 1.705 58.019 56.287 0.046 0.000 0.969 383 K CB -0.200 32.316 32.500 0.027 0.000 0.761 383 K HN 0.239 nan 8.250 nan 0.000 0.459 384 T N -2.410 112.178 114.554 0.057 0.000 3.023 384 T HA 0.204 4.659 4.350 0.175 0.000 0.253 384 T C 0.513 175.246 174.700 0.054 0.000 1.038 384 T CA -0.430 61.696 62.100 0.044 0.000 0.962 384 T CB 0.176 69.063 68.868 0.032 0.000 1.018 384 T HN 0.110 nan 8.240 nan 0.000 0.521 385 R N -0.102 120.462 120.500 0.106 0.000 3.953 385 R HA -0.116 4.329 4.340 0.175 0.000 0.340 385 R C -0.469 175.880 176.300 0.081 0.000 1.195 385 R CA 0.449 56.617 56.100 0.114 0.000 0.929 385 R CB -2.671 27.631 30.300 0.003 0.000 1.402 385 R HN 0.399 nan 8.270 nan 0.000 0.540 386 V N 2.027 121.994 119.914 0.089 0.000 2.637 386 V HA 0.119 4.344 4.120 0.175 0.000 0.296 386 V C 1.240 177.389 176.094 0.092 0.000 1.046 386 V CA -0.010 62.323 62.300 0.056 0.000 1.066 386 V CB 0.998 32.839 31.823 0.030 0.000 0.968 386 V HN 0.126 nan 8.190 nan 0.000 0.483 387 I N 5.727 126.332 120.570 0.058 0.000 2.598 387 I HA 0.040 4.315 4.170 0.175 0.000 0.284 387 I C 0.932 177.070 176.117 0.034 0.000 1.140 387 I CA 0.435 61.776 61.300 0.069 0.000 1.420 387 I CB 0.439 38.459 38.000 0.033 0.000 1.387 387 I HN 0.572 nan 8.210 nan 0.000 0.553 388 L N 5.709 126.958 121.223 0.042 0.000 2.642 388 L HA 0.453 4.898 4.340 0.175 0.000 0.233 388 L C 0.889 177.749 176.870 -0.016 0.000 1.077 388 L CA -0.037 54.798 54.840 -0.009 0.000 0.879 388 L CB 0.232 42.287 42.059 -0.008 0.000 1.151 388 L HN 0.801 nan 8.230 nan 0.000 0.495 389 G N -1.010 107.801 108.800 0.018 0.000 2.466 389 G HA2 0.534 4.600 3.960 0.175 0.000 0.291 389 G HA3 0.534 4.600 3.960 0.175 0.000 0.291 389 G C -1.570 173.355 174.900 0.042 0.000 1.460 389 G CA 0.046 45.156 45.100 0.016 0.000 0.791 389 G HN 0.050 nan 8.290 nan 0.000 0.505 390 G N -1.680 107.141 108.800 0.035 0.000 2.576 390 G HA2 0.951 5.016 3.960 0.175 0.000 0.290 390 G HA3 0.951 5.016 3.960 0.175 0.000 0.290 390 G C -1.157 173.772 174.900 0.047 0.000 1.442 390 G CA 0.413 45.552 45.100 0.064 0.000 0.792 390 G HN 2.053 nan 8.290 nan 0.000 0.491 391 A N -0.042 122.831 122.820 0.087 0.000 2.572 391 A HA 0.888 5.313 4.320 0.175 0.000 0.295 391 A C -1.286 176.410 177.584 0.187 0.000 1.072 391 A CA -0.614 51.456 52.037 0.055 0.000 0.691 391 A CB 1.462 20.346 19.000 -0.194 0.000 1.291 391 A HN 1.123 nan 8.150 nan 0.000 0.404 392 L N 0.345 121.679 121.223 0.186 0.000 2.434 392 L HA 0.842 5.287 4.340 0.175 0.000 0.260 392 L C -0.306 176.693 176.870 0.214 0.000 0.983 392 L CA -0.698 54.296 54.840 0.256 0.000 0.820 392 L CB 1.830 43.971 42.059 0.138 0.000 1.361 392 L HN 0.727 nan 8.230 nan 0.000 0.410 393 S N 0.768 116.592 115.700 0.206 0.000 2.546 393 S HA 0.796 5.371 4.470 0.175 0.000 0.272 393 S C -1.250 173.257 174.600 -0.155 0.000 1.140 393 S CA -0.259 57.903 58.200 -0.063 0.000 0.920 393 S CB 2.014 65.188 63.200 -0.044 0.000 1.083 393 S HN 0.773 nan 8.310 nan 0.000 0.476 394 S N 3.428 118.987 115.700 -0.235 0.000 2.567 394 S HA 0.372 4.947 4.470 0.175 0.000 0.270 394 S C 0.388 174.884 174.600 -0.173 0.000 1.152 394 S CA -0.568 57.520 58.200 -0.187 0.000 0.835 394 S CB 1.090 64.171 63.200 -0.198 0.000 1.115 394 S HN 0.664 nan 8.310 nan 0.000 0.459 395 M N 2.039 121.575 119.600 -0.107 0.000 2.296 395 M HA 0.036 4.622 4.480 0.175 0.000 0.265 395 M C 0.794 177.070 176.300 -0.039 0.000 1.064 395 M CA 1.149 56.409 55.300 -0.068 0.000 1.109 395 M CB -1.523 31.059 32.600 -0.030 0.000 1.396 395 M HN 0.709 nan 8.290 nan 0.000 0.430 396 H N 1.600 120.549 119.070 -0.203 0.000 2.582 396 H HA 0.092 4.753 4.556 0.175 0.000 0.345 396 H C -0.735 174.439 175.328 -0.256 0.000 1.104 396 H CA -0.388 55.483 56.048 -0.296 0.000 1.390 396 H CB 0.451 29.802 29.762 -0.684 0.000 1.461 396 H HN -0.051 nan 8.280 nan 0.000 0.551 397 D N 4.536 125.186 120.400 0.416 0.000 2.398 397 D HA -0.024 4.721 4.640 0.175 0.000 0.250 397 D C 0.821 177.119 176.300 -0.003 0.000 1.287 397 D CA -0.049 54.042 54.000 0.151 0.000 0.992 397 D CB -0.394 40.477 40.800 0.118 0.000 1.071 397 D HN 0.419 nan 8.370 nan 0.000 0.514 398 V N 1.596 121.425 119.914 -0.140 0.000 3.421 398 V HA 0.048 4.273 4.120 0.175 0.000 0.316 398 V C 1.831 177.910 176.094 -0.024 0.000 1.347 398 V CA 0.433 62.637 62.300 -0.160 0.000 1.183 398 V CB -0.630 31.061 31.823 -0.219 0.000 1.092 398 V HN 0.409 nan 8.190 nan 0.000 0.433 399 S N 0.514 116.212 115.700 -0.004 0.000 2.383 399 S HA -0.323 4.252 4.470 0.175 0.000 0.229 399 S C 1.885 176.503 174.600 0.029 0.000 1.030 399 S CA 1.837 60.051 58.200 0.024 0.000 1.002 399 S CB -0.510 62.706 63.200 0.028 0.000 0.829 399 S HN 0.604 nan 8.310 nan 0.000 0.467 400 Q N 1.368 121.180 119.800 0.020 0.000 2.369 400 Q HA 0.137 4.583 4.340 0.175 0.000 0.206 400 Q C 2.009 178.022 176.000 0.020 0.000 0.963 400 Q CA 1.184 56.995 55.803 0.013 0.000 0.894 400 Q CB -0.608 28.131 28.738 0.001 0.000 0.965 400 Q HN 0.616 nan 8.270 nan 0.000 0.475 401 S N -0.349 115.378 115.700 0.045 0.000 2.423 401 S HA -0.091 4.485 4.470 0.175 0.000 0.231 401 S C 1.803 176.437 174.600 0.058 0.000 1.014 401 S CA 0.765 59.004 58.200 0.066 0.000 0.965 401 S CB -0.277 63.026 63.200 0.172 0.000 0.785 401 S HN 0.594 nan 8.310 nan 0.000 0.495 402 A N 2.222 125.077 122.820 0.057 0.000 1.969 402 A HA -0.105 4.320 4.320 0.175 0.000 0.218 402 A C 1.809 179.409 177.584 0.027 0.000 1.169 402 A CA 1.417 53.484 52.037 0.050 0.000 0.635 402 A CB -0.672 18.364 19.000 0.060 0.000 0.810 402 A HN 0.624 nan 8.150 nan 0.000 0.445 403 N N -0.233 118.478 118.700 0.018 0.000 2.270 403 N HA -0.068 4.777 4.740 0.175 0.000 0.181 403 N C 1.477 176.985 175.510 -0.003 0.000 1.016 403 N CA 1.003 54.055 53.050 0.003 0.000 0.870 403 N CB -0.150 38.336 38.487 -0.002 0.000 0.979 403 N HN 0.265 nan 8.380 nan 0.000 0.431 404 V N 1.707 121.621 119.914 -0.001 0.000 2.287 404 V HA -0.230 3.996 4.120 0.175 0.000 0.248 404 V C 2.187 178.279 176.094 -0.004 0.000 1.053 404 V CA 1.518 63.813 62.300 -0.008 0.000 1.027 404 V CB -0.582 31.232 31.823 -0.014 0.000 0.646 404 V HN 0.322 nan 8.190 nan 0.000 0.447 405 L N -0.094 121.134 121.223 0.008 0.000 2.083 405 L HA -0.168 4.277 4.340 0.175 0.000 0.209 405 L C 2.738 179.606 176.870 -0.003 0.000 1.083 405 L CA 1.724 56.569 54.840 0.009 0.000 0.752 405 L CB -0.718 41.356 42.059 0.025 0.000 0.899 405 L HN 0.406 nan 8.230 nan 0.000 0.433 406 S N -0.138 115.559 115.700 -0.005 0.000 2.365 406 S HA -0.174 4.401 4.470 0.175 0.000 0.225 406 S C 1.943 176.530 174.600 -0.022 0.000 1.039 406 S CA 1.612 59.802 58.200 -0.017 0.000 1.033 406 S CB -0.160 63.031 63.200 -0.015 0.000 0.887 406 S HN 0.204 nan 8.310 nan 0.000 0.447 407 V N 0.961 120.864 119.914 -0.019 0.000 2.515 407 V HA -0.160 4.065 4.120 0.175 0.000 0.250 407 V C 2.612 178.694 176.094 -0.020 0.000 1.058 407 V CA 1.623 63.910 62.300 -0.021 0.000 1.064 407 V CB -0.995 30.817 31.823 -0.019 0.000 0.675 407 V HN 0.677 nan 8.190 nan 0.000 0.461 408 C N -0.067 119.223 119.300 -0.018 0.000 2.429 408 C HA -0.127 4.438 4.460 0.175 0.000 0.277 408 C C 2.559 177.536 174.990 -0.021 0.000 1.262 408 C CA 0.870 59.877 59.018 -0.017 0.000 1.733 408 C CB -0.921 26.811 27.740 -0.013 0.000 2.010 408 C HN 0.522 nan 8.230 nan 0.000 0.483 409 I N 0.324 120.878 120.570 -0.027 0.000 2.252 409 I HA -0.204 4.071 4.170 0.175 0.000 0.245 409 I C 2.723 178.813 176.117 -0.045 0.000 1.102 409 I CA 1.338 62.614 61.300 -0.041 0.000 1.385 409 I CB -0.551 37.413 38.000 -0.060 0.000 1.064 409 I HN 0.276 nan 8.210 nan 0.000 0.414 410 Q N 1.368 121.144 119.800 -0.040 0.000 2.096 410 Q HA -0.227 4.218 4.340 0.175 0.000 0.208 410 Q C 1.584 177.566 176.000 -0.029 0.000 0.993 410 Q CA 1.860 57.641 55.803 -0.036 0.000 0.862 410 Q CB -0.200 28.520 28.738 -0.031 0.000 0.915 410 Q HN 0.421 nan 8.270 nan 0.000 0.416 411 N N 0.070 118.755 118.700 -0.025 0.000 2.322 411 N HA 0.029 4.874 4.740 0.175 0.000 0.194 411 N C -0.672 174.827 175.510 -0.019 0.000 1.126 411 N CA 0.311 53.349 53.050 -0.021 0.000 0.845 411 N CB 0.350 38.826 38.487 -0.018 0.000 0.976 411 N HN 0.269 nan 8.380 nan 0.000 0.475 412 K N 0.509 120.897 120.400 -0.021 0.000 3.035 412 K HA -0.151 4.274 4.320 0.175 0.000 0.262 412 K C -0.613 175.979 176.600 -0.013 0.000 1.024 412 K CA 0.276 56.553 56.287 -0.017 0.000 0.748 412 K CB -1.388 31.104 32.500 -0.013 0.000 1.247 412 K HN 0.252 nan 8.250 nan 0.000 0.482 413 N N 1.488 120.179 118.700 -0.015 0.000 2.453 413 N HA 0.062 4.907 4.740 0.175 0.000 0.253 413 N C 0.623 176.124 175.510 -0.015 0.000 1.252 413 N CA 0.468 53.508 53.050 -0.016 0.000 0.917 413 N CB 0.811 39.287 38.487 -0.018 0.000 1.117 413 N HN 0.333 nan 8.380 nan 0.000 0.442 414 T N -2.390 112.150 114.554 -0.023 0.000 2.881 414 T HA 0.336 4.791 4.350 0.175 0.000 0.278 414 T C 1.945 176.606 174.700 -0.065 0.000 0.982 414 T CA -0.868 61.211 62.100 -0.034 0.000 0.989 414 T CB 0.479 69.324 68.868 -0.039 0.000 1.058 414 T HN 0.493 nan 8.240 nan 0.000 0.529 415 I N -1.217 119.284 120.570 -0.116 0.000 2.423 415 I HA -0.157 4.119 4.170 0.175 0.000 0.254 415 I C 1.290 177.323 176.117 -0.140 0.000 1.151 415 I CA 1.602 62.796 61.300 -0.176 0.000 1.421 415 I CB -0.603 37.172 38.000 -0.374 0.000 1.079 415 I HN 0.511 nan 8.210 nan 0.000 0.431 416 D N 1.585 121.917 120.400 -0.114 0.000 2.194 416 D HA -0.140 4.605 4.640 0.175 0.000 0.204 416 D C 1.568 177.828 176.300 -0.067 0.000 0.964 416 D CA 1.227 55.172 54.000 -0.091 0.000 0.846 416 D CB -0.163 40.593 40.800 -0.073 0.000 0.962 416 D HN 0.497 nan 8.370 nan 0.000 0.490 417 D N 1.274 121.642 120.400 -0.053 0.000 2.097 417 D HA -0.092 4.653 4.640 0.175 0.000 0.195 417 D C 2.242 178.520 176.300 -0.037 0.000 0.989 417 D CA 0.199 54.178 54.000 -0.035 0.000 0.827 417 D CB -0.275 40.508 40.800 -0.027 0.000 0.966 417 D HN 0.166 nan 8.370 nan 0.000 0.456 418 L N 0.745 121.938 121.223 -0.050 0.000 2.131 418 L HA -0.125 4.320 4.340 0.175 0.000 0.210 418 L C 2.202 179.033 176.870 -0.064 0.000 1.092 418 L CA 1.042 55.854 54.840 -0.048 0.000 0.759 418 L CB -0.248 41.781 42.059 -0.051 0.000 0.903 418 L HN -0.063 nan 8.230 nan 0.000 0.435 419 A N -0.825 121.937 122.820 -0.097 0.000 2.019 419 A HA -0.190 4.236 4.320 0.175 0.000 0.219 419 A C 1.938 179.433 177.584 -0.149 0.000 1.164 419 A CA 1.631 53.574 52.037 -0.157 0.000 0.644 419 A CB -0.104 18.793 19.000 -0.172 0.000 0.805 419 A HN 0.499 nan 8.150 nan 0.000 0.449 420 M N -1.773 117.803 119.600 -0.039 0.000 2.249 420 M HA 0.226 4.811 4.480 0.175 0.000 0.318 420 M C 0.526 176.880 176.300 0.091 0.000 0.930 420 M CA 0.042 55.380 55.300 0.063 0.000 1.080 420 M CB 0.027 32.653 32.600 0.044 0.000 1.797 420 M HN 0.105 nan 8.290 nan 0.000 0.619 421 V N 3.130 123.070 119.914 0.043 0.000 2.788 421 V HA -0.061 4.164 4.120 0.175 0.000 0.307 421 V C -0.167 175.960 176.094 0.054 0.000 1.069 421 V CA 0.243 62.564 62.300 0.035 0.000 1.173 421 V CB 0.573 32.401 31.823 0.009 0.000 0.925 421 V HN 0.378 nan 8.190 nan 0.000 0.492 422 D N 6.306 126.729 120.400 0.038 0.000 2.450 422 D HA 0.249 4.995 4.640 0.175 0.000 0.247 422 D C -0.265 176.049 176.300 0.023 0.000 1.162 422 D CA 0.723 54.742 54.000 0.032 0.000 0.879 422 D CB 0.273 41.083 40.800 0.018 0.000 1.163 422 D HN 0.533 nan 8.370 nan 0.000 0.472 423 M N 3.077 122.694 119.600 0.029 0.000 2.531 423 M HA 0.246 4.831 4.480 0.175 0.000 0.286 423 M C -0.521 175.801 176.300 0.037 0.000 1.232 423 M CA -1.260 54.047 55.300 0.012 0.000 0.877 423 M CB 2.008 34.603 32.600 -0.008 0.000 1.726 423 M HN 0.303 nan 8.290 nan 0.000 0.463 424 L N -0.018 121.227 121.223 0.036 0.000 2.453 424 L HA 0.621 5.066 4.340 0.175 0.000 0.261 424 L C -1.443 175.548 176.870 0.202 0.000 1.179 424 L CA 0.022 54.915 54.840 0.088 0.000 0.813 424 L CB 0.666 42.752 42.059 0.045 0.000 1.110 424 L HN 0.746 nan 8.230 nan 0.000 0.466 425 F N 2.795 122.782 119.950 0.062 0.000 2.477 425 F HA 0.568 5.200 4.527 0.175 0.000 0.335 425 F C -0.672 175.217 175.800 0.148 0.000 1.130 425 F CA -0.418 57.638 58.000 0.092 0.000 0.948 425 F CB 1.379 40.393 39.000 0.025 0.000 1.154 425 F HN 0.697 nan 8.300 nan 0.000 0.439 426 Q N 7.833 127.480 119.800 -0.255 0.000 2.284 426 Q HA 0.355 4.800 4.340 0.175 0.000 0.269 426 Q C -2.491 173.217 176.000 -0.485 0.000 1.026 426 Q CA -2.055 53.412 55.803 -0.559 0.000 0.831 426 Q CB 3.008 31.659 28.738 -0.145 0.000 1.322 426 Q HN 0.334 nan 8.270 nan 0.000 0.419 427 P HA -0.124 nan 4.420 nan 0.000 0.223 427 P C 0.815 178.006 177.300 -0.182 0.000 1.144 427 P CA 1.110 64.128 63.100 -0.136 0.000 0.783 427 P CB 0.472 32.215 31.700 0.072 0.000 0.771 428 Q N -1.940 117.654 119.800 -0.343 0.000 2.364 428 Q HA -0.058 4.387 4.340 0.175 0.000 0.207 428 Q C 1.531 177.381 176.000 -0.249 0.000 0.970 428 Q CA 1.207 56.761 55.803 -0.415 0.000 0.888 428 Q CB -0.306 27.996 28.738 -0.726 0.000 0.951 428 Q HN 0.449 nan 8.270 nan 0.000 0.469 429 F N -0.055 119.983 119.950 0.147 0.000 2.619 429 F HA 0.081 4.714 4.527 0.176 0.000 0.281 429 F C 0.674 176.700 175.800 0.378 0.000 1.065 429 F CA -0.341 57.833 58.000 0.290 0.000 1.304 429 F CB 0.746 39.860 39.000 0.191 0.000 1.059 429 F HN 0.016 nan 8.300 nan 0.000 0.648 430 D N -0.911 119.759 120.400 0.451 0.000 2.738 430 D HA 0.218 4.963 4.640 0.175 0.000 0.308 430 D C -0.931 175.629 176.300 0.433 0.000 1.311 430 D CA -0.878 53.382 54.000 0.433 0.000 0.799 430 D CB 0.884 41.928 40.800 0.405 0.000 1.332 430 D HN -0.142 nan 8.370 nan 0.000 0.441 431 R N -0.335 120.342 120.500 0.295 0.000 2.583 431 R HA 0.390 4.835 4.340 0.175 0.000 0.268 431 R C -1.608 174.538 176.300 -0.256 0.000 1.101 431 R CA -1.351 54.813 56.100 0.107 0.000 1.180 431 R CB 0.099 30.430 30.300 0.053 0.000 1.128 431 R HN 0.218 nan 8.270 nan 0.000 0.568 432 P HA -0.195 nan 4.420 nan 0.000 0.216 432 P C -0.222 176.754 177.300 -0.541 0.000 1.154 432 P CA 1.426 63.770 63.100 -1.261 0.000 0.865 432 P CB 0.133 31.282 31.700 -0.918 0.000 0.789 433 F N -0.445 119.373 119.950 -0.219 0.000 2.404 433 F HA 0.159 4.791 4.527 0.175 0.000 0.345 433 F C 1.323 177.088 175.800 -0.059 0.000 1.110 433 F CA -0.882 57.056 58.000 -0.102 0.000 1.130 433 F CB 0.243 39.198 39.000 -0.075 0.000 1.129 433 F HN -0.165 nan 8.300 nan 0.000 0.500 434 N N 2.945 121.729 118.700 0.139 0.000 2.416 434 N HA -0.131 4.714 4.740 0.175 0.000 0.246 434 N C 1.009 176.491 175.510 -0.045 0.000 1.260 434 N CA -0.010 53.011 53.050 -0.047 0.000 0.897 434 N CB 0.642 39.020 38.487 -0.180 0.000 1.110 434 N HN 0.666 nan 8.380 nan 0.000 0.439 435 Y N 1.523 121.892 120.300 0.115 0.000 2.241 435 Y HA -0.155 4.500 4.550 0.175 0.000 0.286 435 Y C 2.097 178.029 175.900 0.054 0.000 1.166 435 Y CA 0.765 58.913 58.100 0.082 0.000 1.203 435 Y CB -0.407 38.107 38.460 0.091 0.000 0.977 435 Y HN 0.404 nan 8.280 nan 0.000 0.529 436 L N 0.583 121.767 121.223 -0.065 0.000 2.056 436 L HA -0.159 4.286 4.340 0.175 0.000 0.207 436 L C 1.974 178.831 176.870 -0.021 0.000 1.078 436 L CA 1.706 56.543 54.840 -0.005 0.000 0.749 436 L CB -0.640 41.382 42.059 -0.061 0.000 0.901 436 L HN 0.335 nan 8.230 nan 0.000 0.433 437 N N 0.364 119.041 118.700 -0.038 0.000 2.069 437 N HA -0.197 4.648 4.740 0.175 0.000 0.191 437 N C 1.888 177.308 175.510 -0.149 0.000 1.031 437 N CA 1.246 54.250 53.050 -0.076 0.000 0.852 437 N CB -0.139 38.364 38.487 0.025 0.000 1.018 437 N HN 0.222 nan 8.380 nan 0.000 0.423 438 I N 0.355 120.880 120.570 -0.075 0.000 2.208 438 I HA -0.235 4.040 4.170 0.175 0.000 0.245 438 I C 2.163 178.255 176.117 -0.042 0.000 1.097 438 I CA 0.614 61.873 61.300 -0.068 0.000 1.363 438 I CB -0.168 37.850 38.000 0.030 0.000 1.051 438 I HN 0.187 nan 8.210 nan 0.000 0.413 439 L N 1.177 122.405 121.223 0.007 0.000 1.989 439 L HA -0.136 4.309 4.340 0.175 0.000 0.211 439 L C 2.400 179.251 176.870 -0.031 0.000 1.071 439 L CA 2.391 57.242 54.840 0.019 0.000 0.749 439 L CB -1.320 40.779 42.059 0.068 0.000 0.890 439 L HN 0.212 nan 8.230 nan 0.000 0.431 440 G N -1.682 107.079 108.800 -0.065 0.000 2.442 440 G HA2 -0.284 3.782 3.960 0.175 0.000 0.219 440 G HA3 -0.284 3.782 3.960 0.175 0.000 0.219 440 G C 1.460 176.273 174.900 -0.145 0.000 1.141 440 G CA 0.832 45.866 45.100 -0.110 0.000 0.763 440 G HN 0.574 nan 8.290 nan 0.000 0.554 441 Q N 0.088 119.791 119.800 -0.160 0.000 2.119 441 Q HA 0.067 4.512 4.340 0.175 0.000 0.201 441 Q C 2.999 178.929 176.000 -0.117 0.000 0.972 441 Q CA 1.106 56.805 55.803 -0.173 0.000 0.847 441 Q CB -0.224 28.369 28.738 -0.242 0.000 0.903 441 Q HN 0.484 nan 8.270 nan 0.000 0.433 442 A N 1.076 123.847 122.820 -0.082 0.000 1.930 442 A HA -0.100 4.326 4.320 0.175 0.000 0.217 442 A C 2.276 179.836 177.584 -0.040 0.000 1.175 442 A CA 1.515 53.528 52.037 -0.041 0.000 0.627 442 A CB -0.699 18.296 19.000 -0.008 0.000 0.815 442 A HN 0.388 nan 8.150 nan 0.000 0.443 443 A N -0.789 121.982 122.820 -0.082 0.000 1.898 443 A HA -0.196 4.229 4.320 0.175 0.000 0.216 443 A C 2.126 179.567 177.584 -0.238 0.000 1.181 443 A CA 1.614 53.551 52.037 -0.167 0.000 0.620 443 A CB -0.596 18.208 19.000 -0.326 0.000 0.819 443 A HN 0.625 nan 8.150 nan 0.000 0.442 444 Q N -0.657 119.018 119.800 -0.209 0.000 2.077 444 Q HA -0.202 4.243 4.340 0.175 0.000 0.206 444 Q C 2.458 178.408 176.000 -0.083 0.000 0.989 444 Q CA 1.654 57.361 55.803 -0.160 0.000 0.853 444 Q CB -0.416 28.241 28.738 -0.135 0.000 0.907 444 Q HN 0.694 nan 8.270 nan 0.000 0.418 445 A N 0.823 123.607 122.820 -0.059 0.000 1.902 445 A HA -0.287 4.138 4.320 0.175 0.000 0.217 445 A C 1.990 179.582 177.584 0.014 0.000 1.181 445 A CA 1.761 53.785 52.037 -0.021 0.000 0.623 445 A CB -0.688 18.300 19.000 -0.020 0.000 0.818 445 A HN 0.450 nan 8.150 nan 0.000 0.443 446 Q N -0.623 119.194 119.800 0.029 0.000 2.084 446 Q HA -0.133 4.312 4.340 0.175 0.000 0.202 446 Q C 2.158 178.226 176.000 0.114 0.000 0.978 446 Q CA 1.632 57.485 55.803 0.082 0.000 0.844 446 Q CB -0.315 28.502 28.738 0.131 0.000 0.898 446 Q HN 0.603 nan 8.270 nan 0.000 0.426 447 A N 0.610 123.492 122.820 0.103 0.000 1.929 447 A HA -0.160 4.265 4.320 0.175 0.000 0.216 447 A C 1.581 179.225 177.584 0.100 0.000 1.176 447 A CA 1.548 53.670 52.037 0.141 0.000 0.628 447 A CB -0.342 18.700 19.000 0.070 0.000 0.816 447 A HN 0.419 nan 8.150 nan 0.000 0.444 448 D N -0.388 120.046 120.400 0.056 0.000 2.117 448 D HA -0.117 4.628 4.640 0.175 0.000 0.198 448 D C 1.915 178.298 176.300 0.140 0.000 0.982 448 D CA 1.522 55.550 54.000 0.047 0.000 0.828 448 D CB -0.203 40.601 40.800 0.006 0.000 0.967 448 D HN 0.584 nan 8.370 nan 0.000 0.464 449 K N 0.667 121.146 120.400 0.131 0.000 2.057 449 K HA -0.043 4.382 4.320 0.175 0.000 0.207 449 K C 1.877 178.578 176.600 0.169 0.000 1.049 449 K CA 1.286 57.662 56.287 0.149 0.000 0.931 449 K CB -0.034 32.510 32.500 0.074 0.000 0.714 449 K HN 0.016 nan 8.250 nan 0.000 0.440 450 A N 0.611 123.518 122.820 0.145 0.000 2.119 450 A HA -0.035 4.390 4.320 0.175 0.000 0.217 450 A C -0.207 177.467 177.584 0.150 0.000 1.153 450 A CA 0.884 52.976 52.037 0.092 0.000 0.692 450 A CB -0.724 18.328 19.000 0.087 0.000 0.799 450 A HN 0.680 nan 8.150 nan 0.000 0.458 451 H N 0.000 119.087 119.070 0.028 0.000 2.539 451 H HA 0.000 4.661 4.556 0.175 0.000 0.296 451 H CA 0.000 56.062 56.048 0.024 0.000 1.023 451 H CB 0.000 29.772 29.762 0.016 0.000 1.292 451 H HN 0.000 nan 8.280 nan 0.000 0.496