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 3lp1_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKX XXXTKWRKLV DFRELNKRTQ DFWEVQLGIP HPAGLKKNKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVIYQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGLT XXXXXXXXXX XXXXXGYELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RXXXXHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQ 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.650 176.600 0.083 0.000 1.382 6 E CA 0.000 56.442 56.400 0.071 0.000 0.976 6 E CB 0.000 29.736 29.700 0.060 0.000 0.812 7 T N -1.545 113.058 114.554 0.082 0.000 2.856 7 T HA 0.557 4.906 4.350 -0.001 0.000 0.283 7 T C -0.201 174.551 174.700 0.086 0.000 1.008 7 T CA -0.699 61.456 62.100 0.092 0.000 0.997 7 T CB 1.704 70.628 68.868 0.094 0.000 0.992 7 T HN 0.594 nan 8.240 nan 0.000 0.454 8 V N 4.007 123.981 119.914 0.099 0.000 2.455 8 V HA 0.433 4.553 4.120 -0.001 0.000 0.273 8 V C -2.484 173.662 176.094 0.086 0.000 1.045 8 V CA -2.041 60.323 62.300 0.107 0.000 0.976 8 V CB 0.282 32.191 31.823 0.144 0.000 0.993 8 V HN 0.824 nan 8.190 nan 0.000 0.475 9 P HA 0.196 nan 4.420 nan 0.000 0.267 9 P C -1.001 176.288 177.300 -0.018 0.000 1.209 9 P CA 0.211 63.336 63.100 0.043 0.000 0.763 9 P CB 0.675 32.411 31.700 0.061 0.000 0.816 10 V N 4.714 124.531 119.914 -0.162 0.000 2.495 10 V HA 0.493 4.612 4.120 -0.001 0.000 0.298 10 V C 0.226 176.225 176.094 -0.157 0.000 1.031 10 V CA -0.612 61.404 62.300 -0.473 0.000 0.871 10 V CB 1.770 32.910 31.823 -1.137 0.000 0.988 10 V HN 0.523 nan 8.190 nan 0.000 0.432 11 K N 3.827 124.168 120.400 -0.099 0.000 2.385 11 K HA 0.687 5.006 4.320 -0.001 0.000 0.248 11 K C -1.463 175.166 176.600 0.048 0.000 0.955 11 K CA -0.893 55.427 56.287 0.054 0.000 0.816 11 K CB 2.381 34.919 32.500 0.062 0.000 1.250 11 K HN 0.276 nan 8.250 nan 0.000 0.434 12 L N 1.428 122.671 121.223 0.033 0.000 2.466 12 L HA 0.283 4.622 4.340 -0.001 0.000 0.257 12 L C 0.704 177.573 176.870 -0.003 0.000 1.189 12 L CA -0.097 54.730 54.840 -0.020 0.000 0.813 12 L CB 0.021 41.979 42.059 -0.167 0.000 1.118 12 L HN 0.566 nan 8.230 nan 0.000 0.471 13 K N 2.073 122.469 120.400 -0.006 0.000 2.484 13 K HA 0.067 4.386 4.320 -0.001 0.000 0.280 13 K C -2.137 174.459 176.600 -0.007 0.000 1.013 13 K CA -1.315 54.967 56.287 -0.008 0.000 1.029 13 K CB -0.067 32.425 32.500 -0.014 0.000 0.902 13 K HN 0.350 nan 8.250 nan 0.000 0.481 14 P HA -0.126 nan 4.420 nan 0.000 0.261 14 P C 0.591 177.894 177.300 0.005 0.000 1.173 14 P CA 0.991 64.094 63.100 0.005 0.000 0.760 14 P CB 0.444 32.146 31.700 0.005 0.000 0.783 15 G N 1.768 110.575 108.800 0.011 0.000 2.176 15 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.253 15 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.253 15 G C 0.022 174.931 174.900 0.015 0.000 0.979 15 G CA 0.408 45.517 45.100 0.014 0.000 0.641 15 G HN 0.679 nan 8.290 nan 0.000 0.530 16 M N -0.154 119.449 119.600 0.006 0.000 2.572 16 M HA 0.785 5.265 4.480 -0.001 0.000 0.299 16 M C -0.696 175.590 176.300 -0.023 0.000 1.205 16 M CA -0.812 54.489 55.300 0.002 0.000 0.876 16 M CB 2.231 34.830 32.600 -0.001 0.000 1.728 16 M HN 0.102 nan 8.290 nan 0.000 0.458 17 D N 1.556 121.954 120.400 -0.003 0.000 2.627 17 D HA 0.627 5.266 4.640 -0.001 0.000 0.259 17 D C 0.176 176.394 176.300 -0.136 0.000 1.164 17 D CA -0.377 53.598 54.000 -0.043 0.000 1.087 17 D CB 0.325 41.225 40.800 0.166 0.000 1.217 17 D HN 0.858 nan 8.370 nan 0.000 0.630 18 G N -0.726 107.915 108.800 -0.266 0.000 2.716 18 G HA2 0.394 4.353 3.960 -0.001 0.000 0.251 18 G HA3 0.394 4.353 3.960 -0.001 0.000 0.251 18 G C -2.233 172.678 174.900 0.019 0.000 1.224 18 G CA -0.779 44.068 45.100 -0.421 0.000 0.891 18 G HN 0.475 nan 8.290 nan 0.000 0.561 19 P HA 0.270 nan 4.420 nan 0.000 0.279 19 P C -0.891 176.548 177.300 0.230 0.000 1.239 19 P CA -0.162 63.022 63.100 0.140 0.000 0.789 19 P CB 1.158 32.937 31.700 0.132 0.000 0.933 20 K N 1.857 122.355 120.400 0.164 0.000 3.022 20 K HA 0.309 4.629 4.320 -0.001 0.000 0.178 20 K C -0.700 175.934 176.600 0.056 0.000 1.089 20 K CA -0.489 55.869 56.287 0.118 0.000 0.916 20 K CB 0.932 33.484 32.500 0.088 0.000 1.159 20 K HN 0.222 nan 8.250 nan 0.000 0.592 21 V N 1.287 121.235 119.914 0.057 0.000 2.509 21 V HA 0.219 4.338 4.120 -0.001 0.000 0.284 21 V C 0.417 176.473 176.094 -0.063 0.000 1.047 21 V CA -0.870 61.441 62.300 0.018 0.000 0.952 21 V CB 1.363 33.231 31.823 0.076 0.000 0.988 21 V HN 0.368 nan 8.190 nan 0.000 0.469 22 K N 2.711 123.007 120.400 -0.173 0.000 2.350 22 K HA 0.179 4.498 4.320 -0.001 0.000 0.279 22 K C 0.094 176.458 176.600 -0.394 0.000 1.027 22 K CA -0.384 55.735 56.287 -0.280 0.000 0.969 22 K CB 0.604 32.885 32.500 -0.365 0.000 0.954 22 K HN 0.729 nan 8.250 nan 0.000 0.474 23 Q N 3.663 123.304 119.800 -0.264 0.000 2.297 23 Q HA 0.063 4.402 4.340 -0.001 0.000 0.267 23 Q C -1.478 174.383 176.000 -0.231 0.000 1.006 23 Q CA 0.207 55.883 55.803 -0.211 0.000 0.896 23 Q CB 0.401 29.071 28.738 -0.113 0.000 1.186 23 Q HN 0.373 nan 8.270 nan 0.000 0.392 24 W N 5.471 126.762 121.300 -0.015 0.000 2.184 24 W HA 0.327 4.986 4.660 -0.002 0.000 0.338 24 W C -1.709 174.818 176.519 0.014 0.000 1.257 24 W CA -1.926 55.460 57.345 0.068 0.000 1.243 24 W CB -0.022 29.591 29.460 0.255 0.000 1.122 24 W HN 0.605 nan 8.180 nan 0.000 0.585 25 P HA 0.048 nan 4.420 nan 0.000 0.267 25 P C -0.794 176.558 177.300 0.086 0.000 1.205 25 P CA 0.065 63.233 63.100 0.114 0.000 0.765 25 P CB 0.381 32.133 31.700 0.087 0.000 0.828 26 L N 2.776 124.008 121.223 0.016 0.000 2.330 26 L HA 0.474 4.813 4.340 -0.001 0.000 0.271 26 L C 0.985 177.811 176.870 -0.073 0.000 1.013 26 L CA -0.346 54.476 54.840 -0.030 0.000 0.816 26 L CB 1.255 43.283 42.059 -0.051 0.000 1.287 26 L HN 0.383 nan 8.230 nan 0.000 0.435 27 T N -2.178 112.311 114.554 -0.108 0.000 2.766 27 T HA 0.118 4.467 4.350 -0.001 0.000 0.295 27 T C 1.026 175.659 174.700 -0.113 0.000 1.024 27 T CA -0.057 61.977 62.100 -0.110 0.000 1.018 27 T CB 0.538 69.335 68.868 -0.119 0.000 1.002 27 T HN 0.707 nan 8.240 nan 0.000 0.532 28 E N 0.563 120.709 120.200 -0.090 0.000 2.058 28 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 28 E C 2.073 178.600 176.600 -0.122 0.000 0.997 28 E CA 1.735 58.084 56.400 -0.086 0.000 0.801 28 E CB -0.150 29.517 29.700 -0.054 0.000 0.746 28 E HN 0.919 nan 8.360 nan 0.000 0.450 29 E N 0.293 120.417 120.200 -0.128 0.000 2.150 29 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 29 E C 1.909 178.239 176.600 -0.450 0.000 0.985 29 E CA 1.014 57.306 56.400 -0.179 0.000 0.814 29 E CB -0.071 29.612 29.700 -0.028 0.000 0.752 29 E HN 0.137 nan 8.360 nan 0.000 0.466 30 K N 0.508 120.630 120.400 -0.463 0.000 2.167 30 K HA 0.071 4.390 4.320 -0.001 0.000 0.203 30 K C 2.108 178.467 176.600 -0.402 0.000 1.052 30 K CA 0.843 56.757 56.287 -0.622 0.000 0.956 30 K CB 0.004 32.243 32.500 -0.435 0.000 0.735 30 K HN 0.138 nan 8.250 nan 0.000 0.451 31 I N 1.513 121.931 120.570 -0.253 0.000 2.142 31 I HA -0.322 3.848 4.170 -0.001 0.000 0.240 31 I C 2.052 178.069 176.117 -0.167 0.000 1.078 31 I CA 1.471 62.671 61.300 -0.166 0.000 1.343 31 I CB -0.178 37.755 38.000 -0.111 0.000 1.046 31 I HN 0.105 nan 8.210 nan 0.000 0.405 32 K N 0.819 121.110 120.400 -0.181 0.000 2.063 32 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 32 K C 2.245 178.734 176.600 -0.185 0.000 1.048 32 K CA 1.564 57.762 56.287 -0.148 0.000 0.928 32 K CB -0.309 32.119 32.500 -0.121 0.000 0.713 32 K HN 0.336 nan 8.250 nan 0.000 0.442 33 A N 1.474 124.086 122.820 -0.347 0.000 1.902 33 A HA -0.140 4.179 4.320 -0.001 0.000 0.217 33 A C 2.134 179.587 177.584 -0.218 0.000 1.181 33 A CA 1.258 53.056 52.037 -0.399 0.000 0.623 33 A CB -0.637 17.750 19.000 -1.022 0.000 0.818 33 A HN 0.162 nan 8.150 nan 0.000 0.443 34 L N -0.569 120.527 121.223 -0.212 0.000 2.083 34 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 34 L C 2.544 179.387 176.870 -0.045 0.000 1.083 34 L CA 1.020 55.797 54.840 -0.105 0.000 0.752 34 L CB -0.515 41.493 42.059 -0.085 0.000 0.899 34 L HN 0.257 nan 8.230 nan 0.000 0.433 35 V N -0.128 119.760 119.914 -0.044 0.000 2.343 35 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 35 V C 2.376 178.464 176.094 -0.011 0.000 1.051 35 V CA 1.812 64.110 62.300 -0.003 0.000 1.036 35 V CB -0.441 31.375 31.823 -0.013 0.000 0.654 35 V HN 0.468 nan 8.190 nan 0.000 0.451 36 E N -0.199 119.983 120.200 -0.030 0.000 2.051 36 E HA -0.193 4.156 4.350 -0.001 0.000 0.192 36 E C 2.197 178.785 176.600 -0.021 0.000 0.991 36 E CA 1.527 57.916 56.400 -0.019 0.000 0.799 36 E CB -0.203 29.491 29.700 -0.011 0.000 0.748 36 E HN 0.555 nan 8.360 nan 0.000 0.449 37 I N 0.600 121.154 120.570 -0.027 0.000 2.179 37 I HA -0.311 3.858 4.170 -0.001 0.000 0.242 37 I C 2.424 178.498 176.117 -0.071 0.000 1.088 37 I CA 0.816 62.098 61.300 -0.029 0.000 1.357 37 I CB -0.181 37.810 38.000 -0.015 0.000 1.051 37 I HN 0.227 nan 8.210 nan 0.000 0.409 38 C N -0.028 119.213 119.300 -0.098 0.000 2.467 38 C HA -0.085 4.374 4.460 -0.001 0.000 0.279 38 C C 2.966 177.827 174.990 -0.215 0.000 1.347 38 C CA 1.097 59.974 59.018 -0.235 0.000 1.748 38 C CB -0.984 26.571 27.740 -0.308 0.000 1.977 38 C HN 0.501 nan 8.230 nan 0.000 0.501 39 T N 0.626 115.139 114.554 -0.068 0.000 2.788 39 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 39 T C 1.710 176.384 174.700 -0.043 0.000 1.044 39 T CA 1.824 63.914 62.100 -0.016 0.000 1.139 39 T CB -0.223 68.650 68.868 0.009 0.000 0.867 39 T HN 0.570 nan 8.240 nan 0.000 0.454 40 E N 0.955 121.121 120.200 -0.056 0.000 2.072 40 E HA 0.020 4.370 4.350 -0.001 0.000 0.191 40 E C 2.116 178.663 176.600 -0.088 0.000 0.985 40 E CA 1.056 57.420 56.400 -0.059 0.000 0.801 40 E CB -0.268 29.404 29.700 -0.047 0.000 0.750 40 E HN 0.463 nan 8.360 nan 0.000 0.452 41 M N -0.022 119.507 119.600 -0.118 0.000 2.175 41 M HA -0.115 4.365 4.480 -0.001 0.000 0.264 41 M C 2.316 178.535 176.300 -0.136 0.000 1.063 41 M CA 1.475 56.689 55.300 -0.142 0.000 1.119 41 M CB -0.199 32.300 32.600 -0.168 0.000 1.377 41 M HN 0.162 nan 8.290 nan 0.000 0.415 42 E N 0.982 121.100 120.200 -0.137 0.000 2.072 42 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 42 E C 1.803 178.382 176.600 -0.033 0.000 0.985 42 E CA 1.227 57.587 56.400 -0.067 0.000 0.801 42 E CB 0.145 29.852 29.700 0.012 0.000 0.750 42 E HN 0.423 nan 8.360 nan 0.000 0.452 43 K N 0.209 120.586 120.400 -0.038 0.000 2.147 43 K HA -0.149 4.170 4.320 -0.001 0.000 0.205 43 K C 1.746 178.322 176.600 -0.040 0.000 1.049 43 K CA 1.402 57.671 56.287 -0.030 0.000 0.936 43 K CB 0.015 32.498 32.500 -0.030 0.000 0.722 43 K HN 0.176 nan 8.250 nan 0.000 0.446 44 E N -0.812 119.349 120.200 -0.065 0.000 2.489 44 E HA 0.029 4.378 4.350 -0.001 0.000 0.193 44 E C 0.769 177.334 176.600 -0.058 0.000 1.057 44 E CA 0.282 56.634 56.400 -0.080 0.000 0.866 44 E CB 0.548 30.160 29.700 -0.146 0.000 0.916 44 E HN 0.463 nan 8.360 nan 0.000 0.500 45 G N 1.695 110.473 108.800 -0.037 0.000 2.179 45 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.260 45 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.260 45 G C 0.918 175.824 174.900 0.009 0.000 0.977 45 G CA 0.713 45.810 45.100 -0.006 0.000 0.641 45 G HN 0.255 nan 8.290 nan 0.000 0.533 46 K N -0.212 120.177 120.400 -0.018 0.000 2.103 46 K HA 0.228 4.548 4.320 -0.001 0.000 0.204 46 K C 1.450 178.041 176.600 -0.014 0.000 1.052 46 K CA 1.459 57.764 56.287 0.031 0.000 0.945 46 K CB 0.032 32.541 32.500 0.014 0.000 0.722 46 K HN 0.816 nan 8.250 nan 0.000 0.443 47 I N -3.257 117.246 120.570 -0.111 0.000 2.828 47 I HA 0.418 4.587 4.170 -0.001 0.000 0.302 47 I C -0.996 175.111 176.117 -0.016 0.000 1.101 47 I CA -0.941 60.267 61.300 -0.153 0.000 1.031 47 I CB 2.578 40.352 38.000 -0.377 0.000 1.231 47 I HN -0.313 nan 8.210 nan 0.000 0.427 48 S N 2.478 118.214 115.700 0.060 0.000 2.548 48 S HA 0.451 4.920 4.470 -0.001 0.000 0.286 48 S C -0.664 173.998 174.600 0.103 0.000 1.098 48 S CA -0.953 57.302 58.200 0.093 0.000 0.930 48 S CB 1.906 65.124 63.200 0.029 0.000 1.070 48 S HN 0.504 nan 8.310 nan 0.000 0.480 49 K N 1.975 122.376 120.400 0.002 0.000 2.414 49 K HA 0.280 4.599 4.320 -0.001 0.000 0.272 49 K C -0.077 176.412 176.600 -0.185 0.000 0.993 49 K CA 0.249 56.383 56.287 -0.256 0.000 0.964 49 K CB 0.134 32.469 32.500 -0.275 0.000 0.925 49 K HN 0.610 nan 8.250 nan 0.000 0.487 50 I N -2.226 118.201 120.570 -0.238 0.000 2.892 50 I HA 0.563 4.732 4.170 -0.001 0.000 0.306 50 I C 0.248 176.269 176.117 -0.160 0.000 1.078 50 I CA -1.129 60.073 61.300 -0.164 0.000 1.032 50 I CB 2.012 39.926 38.000 -0.144 0.000 1.229 50 I HN 0.503 nan 8.210 nan 0.000 0.435 51 G N 1.415 110.142 108.800 -0.121 0.000 2.535 51 G HA2 0.558 4.517 3.960 -0.001 0.000 0.303 51 G HA3 0.558 4.517 3.960 -0.001 0.000 0.303 51 G C -1.880 172.954 174.900 -0.110 0.000 1.237 51 G CA -1.335 43.699 45.100 -0.111 0.000 0.986 51 G HN 0.605 nan 8.290 nan 0.000 0.494 52 P HA -0.013 nan 4.420 nan 0.000 0.237 52 P C 1.115 178.352 177.300 -0.105 0.000 1.178 52 P CA 0.599 63.637 63.100 -0.103 0.000 0.766 52 P CB 0.332 31.977 31.700 -0.091 0.000 0.876 53 E N -0.264 119.878 120.200 -0.097 0.000 2.478 53 E HA -0.090 4.259 4.350 -0.001 0.000 0.198 53 E C 0.189 176.718 176.600 -0.119 0.000 1.046 53 E CA 0.260 56.601 56.400 -0.097 0.000 0.870 53 E CB -0.690 28.965 29.700 -0.076 0.000 0.818 53 E HN 0.092 nan 8.360 nan 0.000 0.527 54 N N 2.359 120.987 118.700 -0.121 0.000 2.462 54 N HA 0.108 4.848 4.740 -0.001 0.000 0.242 54 N C -1.919 173.469 175.510 -0.203 0.000 1.010 54 N CA -1.945 51.028 53.050 -0.128 0.000 0.939 54 N CB 1.487 39.937 38.487 -0.063 0.000 1.127 54 N HN -0.068 nan 8.380 nan 0.000 0.509 55 P HA 0.107 nan 4.420 nan 0.000 0.257 55 P C -0.667 176.395 177.300 -0.396 0.000 1.281 55 P CA 0.170 63.020 63.100 -0.417 0.000 0.826 55 P CB -0.038 31.362 31.700 -0.500 0.000 1.237 56 Y N 0.650 120.935 120.300 -0.024 0.000 2.376 56 Y HA 0.557 5.106 4.550 -0.001 0.000 0.325 56 Y C 0.844 176.748 175.900 0.006 0.000 1.199 56 Y CA -0.655 57.451 58.100 0.010 0.000 1.206 56 Y CB 0.705 39.190 38.460 0.042 0.000 1.229 56 Y HN -0.161 nan 8.280 nan 0.000 0.480 57 N N -0.704 118.117 118.700 0.201 0.000 2.367 57 N HA 0.492 5.231 4.740 -0.001 0.000 0.278 57 N C -1.840 173.745 175.510 0.126 0.000 1.117 57 N CA -0.446 52.679 53.050 0.126 0.000 0.867 57 N CB 1.801 40.314 38.487 0.044 0.000 1.649 57 N HN 0.557 nan 8.380 nan 0.000 0.479 58 T N 2.754 117.380 114.554 0.120 0.000 2.861 58 T HA 0.565 4.914 4.350 -0.001 0.000 0.287 58 T C -2.749 171.946 174.700 -0.008 0.000 1.003 58 T CA -1.042 61.092 62.100 0.057 0.000 0.977 58 T CB 1.936 70.811 68.868 0.010 0.000 0.996 58 T HN 0.316 nan 8.240 nan 0.000 0.448 59 P HA 0.351 nan 4.420 nan 0.000 0.272 59 P C -1.031 176.072 177.300 -0.328 0.000 1.223 59 P CA -0.461 62.559 63.100 -0.134 0.000 0.784 59 P CB 0.667 32.405 31.700 0.064 0.000 0.923 60 V N 3.719 123.327 119.914 -0.509 0.000 2.735 60 V HA 0.676 4.795 4.120 -0.001 0.000 0.310 60 V C -1.373 174.278 176.094 -0.739 0.000 1.061 60 V CA -0.525 61.479 62.300 -0.495 0.000 0.913 60 V CB 0.889 32.538 31.823 -0.289 0.000 1.005 60 V HN 0.314 nan 8.190 nan 0.000 0.428 61 F N 3.439 123.346 119.950 -0.072 0.000 2.620 61 F HA 0.885 5.411 4.527 -0.002 0.000 0.320 61 F C 0.285 176.011 175.800 -0.124 0.000 1.069 61 F CA -0.552 57.375 58.000 -0.120 0.000 0.953 61 F CB 2.095 40.973 39.000 -0.204 0.000 1.322 61 F HN 0.628 nan 8.300 nan 0.000 0.479 62 A N 1.990 124.847 122.820 0.061 0.000 2.318 62 A HA 0.868 5.188 4.320 -0.001 0.000 0.317 62 A C -0.767 176.919 177.584 0.170 0.000 1.159 62 A CA -0.519 51.544 52.037 0.043 0.000 0.799 62 A CB 0.419 19.294 19.000 -0.209 0.000 1.194 62 A HN 0.741 nan 8.150 nan 0.000 0.479 63 I N -1.104 119.608 120.570 0.237 0.000 3.170 63 I HA 0.764 4.933 4.170 -0.001 0.000 0.312 63 I C -0.368 175.847 176.117 0.162 0.000 1.085 63 I CA -1.109 60.300 61.300 0.182 0.000 0.999 63 I CB 1.976 40.025 38.000 0.082 0.000 1.233 63 I HN 0.481 nan 8.210 nan 0.000 0.467 70 K N 1.050 121.337 120.400 -0.187 0.000 2.322 70 K HA 0.368 4.687 4.320 -0.001 0.000 0.283 70 K C -0.817 175.710 176.600 -0.122 0.000 1.042 70 K CA -0.778 55.437 56.287 -0.121 0.000 0.958 70 K CB 0.482 32.961 32.500 -0.036 0.000 0.984 70 K HN 0.356 nan 8.250 nan 0.000 0.473 71 W N 4.133 125.419 121.300 -0.022 0.000 2.210 71 W HA 0.038 4.697 4.660 -0.002 0.000 0.330 71 W C 0.672 177.179 176.519 -0.020 0.000 1.334 71 W CA -0.183 57.146 57.345 -0.026 0.000 1.227 71 W CB 0.532 29.977 29.460 -0.025 0.000 1.178 71 W HN 0.556 nan 8.180 nan 0.000 0.560 72 R N 2.101 122.778 120.500 0.295 0.000 2.725 72 R HA 0.521 4.860 4.340 -0.001 0.000 0.277 72 R C -1.290 175.094 176.300 0.140 0.000 0.987 72 R CA -1.247 54.953 56.100 0.166 0.000 0.901 72 R CB 1.409 31.767 30.300 0.098 0.000 1.207 72 R HN 0.348 nan 8.270 nan 0.000 0.463 73 K N 2.271 122.722 120.400 0.084 0.000 2.276 73 K HA 0.258 4.578 4.320 -0.001 0.000 0.283 73 K C -1.193 175.440 176.600 0.055 0.000 1.044 73 K CA -0.619 55.689 56.287 0.035 0.000 0.944 73 K CB 0.733 33.222 32.500 -0.019 0.000 1.012 73 K HN 0.555 nan 8.250 nan 0.000 0.472 74 L N 6.079 127.340 121.223 0.064 0.000 2.345 74 L HA 0.319 4.658 4.340 -0.001 0.000 0.274 74 L C -1.423 175.487 176.870 0.066 0.000 0.999 74 L CA -0.583 54.324 54.840 0.111 0.000 0.849 74 L CB 1.583 43.748 42.059 0.176 0.000 1.220 74 L HN 0.369 nan 8.230 nan 0.000 0.422 75 V N 3.461 123.350 119.914 -0.043 0.000 2.465 75 V HA 0.266 4.386 4.120 -0.001 0.000 0.279 75 V C -0.086 175.897 176.094 -0.184 0.000 1.045 75 V CA -0.574 61.556 62.300 -0.283 0.000 0.938 75 V CB 1.342 32.799 31.823 -0.610 0.000 0.986 75 V HN 0.696 nan 8.190 nan 0.000 0.467 76 D N 3.629 123.957 120.400 -0.120 0.000 2.494 76 D HA 0.230 4.869 4.640 -0.001 0.000 0.217 76 D C 0.184 176.474 176.300 -0.017 0.000 1.153 76 D CA -0.308 53.746 54.000 0.090 0.000 0.954 76 D CB 0.155 41.171 40.800 0.361 0.000 1.034 76 D HN 0.375 nan 8.370 nan 0.000 0.518 77 F N 1.843 121.891 119.950 0.163 0.000 2.693 77 F HA 0.253 4.779 4.527 -0.001 0.000 0.303 77 F C 2.076 177.968 175.800 0.152 0.000 1.143 77 F CA -0.200 57.894 58.000 0.157 0.000 1.389 77 F CB -0.013 39.099 39.000 0.188 0.000 1.060 77 F HN 0.253 nan 8.300 nan 0.000 0.535 78 R N 0.126 120.777 120.500 0.251 0.000 2.119 78 R HA -0.251 4.088 4.340 -0.001 0.000 0.246 78 R C 2.042 178.454 176.300 0.186 0.000 1.146 78 R CA 1.913 58.111 56.100 0.164 0.000 0.962 78 R CB -0.234 30.089 30.300 0.039 0.000 0.863 78 R HN 0.185 nan 8.270 nan 0.000 0.442 79 E N 0.817 121.133 120.200 0.193 0.000 2.046 79 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 79 E C 1.845 178.572 176.600 0.212 0.000 0.982 79 E CA 0.815 57.322 56.400 0.177 0.000 0.800 79 E CB -0.215 29.576 29.700 0.151 0.000 0.756 79 E HN 0.201 nan 8.360 nan 0.000 0.449 80 L N 0.633 122.021 121.223 0.275 0.000 2.042 80 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 80 L C 1.610 178.719 176.870 0.398 0.000 1.076 80 L CA 1.421 56.427 54.840 0.276 0.000 0.749 80 L CB -0.401 41.838 42.059 0.299 0.000 0.893 80 L HN 0.232 nan 8.230 nan 0.000 0.432 81 N N 0.296 119.259 118.700 0.438 0.000 2.166 81 N HA -0.197 4.543 4.740 -0.001 0.000 0.186 81 N C 1.683 177.550 175.510 0.594 0.000 1.019 81 N CA 1.174 54.526 53.050 0.504 0.000 0.856 81 N CB -0.135 38.482 38.487 0.217 0.000 0.993 81 N HN 0.358 nan 8.380 nan 0.000 0.426 82 K N 0.540 121.160 120.400 0.367 0.000 2.097 82 K HA 0.032 4.351 4.320 -0.001 0.000 0.205 82 K C 1.651 178.370 176.600 0.199 0.000 1.050 82 K CA 0.849 57.297 56.287 0.269 0.000 0.938 82 K CB 0.025 32.628 32.500 0.171 0.000 0.718 82 K HN 0.142 nan 8.250 nan 0.000 0.442 83 R N 0.172 120.788 120.500 0.194 0.000 2.310 83 R HA 0.003 4.342 4.340 -0.001 0.000 0.202 83 R C 0.998 177.375 176.300 0.129 0.000 0.933 83 R CA 1.070 57.234 56.100 0.107 0.000 1.054 83 R CB 0.355 30.677 30.300 0.037 0.000 0.985 83 R HN 0.206 nan 8.270 nan 0.000 0.489 84 T N -3.888 110.823 114.554 0.261 0.000 3.231 84 T HA 0.063 4.413 4.350 -0.001 0.000 0.292 84 T C 1.300 175.990 174.700 -0.016 0.000 1.001 84 T CA -0.499 61.768 62.100 0.278 0.000 0.920 84 T CB 0.632 69.862 68.868 0.605 0.000 1.140 84 T HN 0.012 nan 8.240 nan 0.000 0.525 85 Q N 1.563 121.237 119.800 -0.211 0.000 2.135 85 Q HA -0.230 4.109 4.340 -0.001 0.000 0.204 85 Q C 1.805 177.267 176.000 -0.897 0.000 0.981 85 Q CA 2.229 57.475 55.803 -0.928 0.000 0.856 85 Q CB -0.305 28.157 28.738 -0.461 0.000 0.902 85 Q HN 0.620 nan 8.270 nan 0.000 0.425 86 D N -0.964 119.199 120.400 -0.395 0.000 2.178 86 D HA -0.185 4.455 4.640 -0.001 0.000 0.201 86 D C 1.450 177.622 176.300 -0.215 0.000 0.980 86 D CA 1.062 54.907 54.000 -0.258 0.000 0.842 86 D CB -0.129 40.603 40.800 -0.114 0.000 0.948 86 D HN 0.373 nan 8.370 nan 0.000 0.472 87 F N 0.409 120.167 119.950 -0.319 0.000 2.053 87 F HA -0.064 4.463 4.527 -0.001 0.000 0.292 87 F C 1.873 177.554 175.800 -0.198 0.000 1.125 87 F CA 1.631 59.511 58.000 -0.201 0.000 1.193 87 F CB -0.414 38.529 39.000 -0.095 0.000 0.996 87 F HN 0.164 nan 8.300 nan 0.000 0.470 88 W N 0.335 121.552 121.300 -0.139 0.000 2.905 88 W HA 0.106 4.765 4.660 -0.001 0.000 0.251 88 W C 1.485 177.879 176.519 -0.208 0.000 1.305 88 W CA 0.802 57.967 57.345 -0.299 0.000 1.465 88 W CB -0.917 28.394 29.460 -0.248 0.000 1.122 88 W HN 0.294 nan 8.180 nan 0.000 0.659 89 E N 1.557 121.532 120.200 -0.375 0.000 2.207 89 E HA -0.048 4.301 4.350 -0.001 0.000 0.197 89 E C 1.089 177.582 176.600 -0.178 0.000 0.914 89 E CA 0.800 57.061 56.400 -0.231 0.000 0.914 89 E CB 0.272 29.667 29.700 -0.508 0.000 0.893 89 E HN -0.010 nan 8.360 nan 0.000 0.479 90 V N 0.039 119.810 119.914 -0.238 0.000 2.802 90 V HA 0.413 4.533 4.120 -0.001 0.000 0.350 90 V C 0.274 176.274 176.094 -0.158 0.000 1.233 90 V CA -0.397 61.808 62.300 -0.160 0.000 1.337 90 V CB 0.811 32.553 31.823 -0.134 0.000 1.497 90 V HN 0.185 nan 8.190 nan 0.000 0.616 91 Q N 0.627 120.305 119.800 -0.203 0.000 2.329 91 Q HA 0.372 4.712 4.340 -0.001 0.000 0.194 91 Q C 0.340 176.177 176.000 -0.273 0.000 0.721 91 Q CA 0.348 56.023 55.803 -0.213 0.000 0.890 91 Q CB 1.163 29.767 28.738 -0.223 0.000 1.280 91 Q HN 0.676 nan 8.270 nan 0.000 0.431 92 L N 1.709 122.704 121.223 -0.380 0.000 3.193 92 L HA 0.464 4.803 4.340 -0.001 0.000 0.305 92 L C 0.376 177.123 176.870 -0.205 0.000 1.299 92 L CA -0.413 54.226 54.840 -0.335 0.000 0.904 92 L CB 1.372 43.110 42.059 -0.536 0.000 1.331 92 L HN 0.066 nan 8.230 nan 0.000 0.588 93 G N 0.765 109.493 108.800 -0.120 0.000 2.432 93 G HA2 0.400 4.359 3.960 -0.001 0.000 0.239 93 G HA3 0.400 4.359 3.960 -0.001 0.000 0.239 93 G C -0.275 174.638 174.900 0.022 0.000 1.291 93 G CA -0.130 44.960 45.100 -0.016 0.000 0.863 93 G HN 0.222 nan 8.290 nan 0.000 0.560 94 I N 3.249 123.870 120.570 0.086 0.000 2.312 94 I HA 0.212 4.382 4.170 -0.001 0.000 0.290 94 I C -1.823 174.426 176.117 0.219 0.000 1.008 94 I CA -1.725 59.649 61.300 0.123 0.000 1.226 94 I CB 1.794 39.858 38.000 0.107 0.000 1.371 94 I HN 0.295 nan 8.210 nan 0.000 0.468 95 P HA 0.107 nan 4.420 nan 0.000 0.271 95 P C -1.002 176.451 177.300 0.256 0.000 1.218 95 P CA -0.074 63.137 63.100 0.185 0.000 0.780 95 P CB 0.360 32.123 31.700 0.105 0.000 0.901 96 H N 2.663 121.763 119.070 0.049 0.000 2.504 96 H HA 0.421 4.976 4.556 -0.001 0.000 0.322 96 H C -2.160 173.042 175.328 -0.211 0.000 1.055 96 H CA -1.954 53.959 56.048 -0.225 0.000 1.231 96 H CB 0.557 30.161 29.762 -0.263 0.000 1.417 96 H HN 0.266 nan 8.280 nan 0.000 0.472 97 P HA 0.186 nan 4.420 nan 0.000 0.280 97 P C -0.046 176.907 177.300 -0.579 0.000 1.244 97 P CA -0.476 62.330 63.100 -0.490 0.000 0.784 97 P CB 1.716 33.215 31.700 -0.335 0.000 0.913 98 A N 2.885 125.548 122.820 -0.261 0.000 2.167 98 A HA 0.114 4.434 4.320 -0.001 0.000 0.214 98 A C 2.037 179.527 177.584 -0.157 0.000 1.151 98 A CA 1.297 53.238 52.037 -0.160 0.000 0.735 98 A CB -1.031 17.938 19.000 -0.053 0.000 0.802 98 A HN 0.644 nan 8.150 nan 0.000 0.467 99 G N -0.481 108.220 108.800 -0.165 0.000 2.511 99 G HA2 0.003 3.962 3.960 -0.001 0.000 0.217 99 G HA3 0.003 3.962 3.960 -0.001 0.000 0.217 99 G C 1.338 176.152 174.900 -0.143 0.000 1.133 99 G CA 0.849 45.874 45.100 -0.125 0.000 0.792 99 G HN 0.401 nan 8.290 nan 0.000 0.539 100 L N 1.538 122.642 121.223 -0.198 0.000 2.042 100 L HA -0.038 4.301 4.340 -0.001 0.000 0.210 100 L C 2.920 179.681 176.870 -0.182 0.000 1.076 100 L CA 2.350 57.086 54.840 -0.173 0.000 0.749 100 L CB -0.296 41.632 42.059 -0.218 0.000 0.893 100 L HN 0.430 nan 8.230 nan 0.000 0.432 101 K N -1.228 119.058 120.400 -0.191 0.000 2.365 101 K HA -0.138 4.181 4.320 -0.001 0.000 0.199 101 K C 1.744 178.214 176.600 -0.217 0.000 1.045 101 K CA 1.173 57.333 56.287 -0.211 0.000 0.962 101 K CB -0.235 32.166 32.500 -0.165 0.000 0.759 101 K HN 0.299 nan 8.250 nan 0.000 0.469 102 K N 0.897 121.198 120.400 -0.164 0.000 2.243 102 K HA 0.032 4.351 4.320 -0.001 0.000 0.201 102 K C 0.066 176.578 176.600 -0.148 0.000 1.051 102 K CA 0.144 56.351 56.287 -0.134 0.000 0.970 102 K CB -0.155 32.290 32.500 -0.092 0.000 0.755 102 K HN 0.212 nan 8.250 nan 0.000 0.465 103 N N 1.591 120.196 118.700 -0.159 0.000 2.345 103 N HA -0.079 4.660 4.740 -0.001 0.000 0.243 103 N C 0.610 176.014 175.510 -0.175 0.000 1.246 103 N CA 0.205 53.169 53.050 -0.144 0.000 0.863 103 N CB 0.547 38.957 38.487 -0.128 0.000 1.096 103 N HN 0.036 nan 8.380 nan 0.000 0.446 104 K N 0.393 120.715 120.400 -0.131 0.000 2.103 104 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 104 K C -0.129 176.415 176.600 -0.094 0.000 1.052 104 K CA 0.822 57.047 56.287 -0.102 0.000 0.945 104 K CB 0.214 32.674 32.500 -0.067 0.000 0.722 104 K HN 0.348 nan 8.250 nan 0.000 0.443 105 S N 0.368 115.919 115.700 -0.247 0.000 2.547 105 S HA 0.399 4.869 4.470 -0.001 0.000 0.281 105 S C -1.101 173.227 174.600 -0.453 0.000 1.118 105 S CA -0.851 57.058 58.200 -0.485 0.000 0.947 105 S CB 2.662 65.391 63.200 -0.786 0.000 1.053 105 S HN -0.144 nan 8.310 nan 0.000 0.482 106 V N 2.822 122.512 119.914 -0.374 0.000 2.483 106 V HA 0.520 4.639 4.120 -0.001 0.000 0.297 106 V C -0.357 175.697 176.094 -0.067 0.000 1.027 106 V CA -0.519 61.710 62.300 -0.119 0.000 0.855 106 V CB 2.031 33.818 31.823 -0.059 0.000 0.995 106 V HN 0.918 nan 8.190 nan 0.000 0.424 107 T N 4.363 118.974 114.554 0.096 0.000 2.794 107 T HA 0.545 4.894 4.350 -0.001 0.000 0.280 107 T C -0.245 174.446 174.700 -0.016 0.000 0.987 107 T CA -0.390 61.742 62.100 0.054 0.000 0.993 107 T CB 1.619 70.568 68.868 0.136 0.000 0.939 107 T HN 0.346 nan 8.240 nan 0.000 0.449 108 V N 5.282 125.160 119.914 -0.061 0.000 2.350 108 V HA 0.440 4.559 4.120 -0.001 0.000 0.276 108 V C -0.199 175.831 176.094 -0.106 0.000 1.028 108 V CA -0.707 61.481 62.300 -0.186 0.000 0.860 108 V CB 0.654 32.417 31.823 -0.099 0.000 0.990 108 V HN 0.704 nan 8.190 nan 0.000 0.453 109 L N 3.643 124.773 121.223 -0.156 0.000 2.341 109 L HA 0.536 4.875 4.340 -0.001 0.000 0.278 109 L C -0.175 176.625 176.870 -0.117 0.000 1.005 109 L CA -0.644 54.132 54.840 -0.107 0.000 0.818 109 L CB 1.941 43.939 42.059 -0.102 0.000 1.259 109 L HN 0.500 nan 8.230 nan 0.000 0.418 110 D N 2.205 122.548 120.400 -0.096 0.000 2.371 110 D HA 0.080 4.719 4.640 -0.001 0.000 0.256 110 D C 0.050 176.271 176.300 -0.130 0.000 1.193 110 D CA 0.382 54.323 54.000 -0.098 0.000 0.881 110 D CB 1.876 42.628 40.800 -0.081 0.000 1.143 110 D HN 0.216 nan 8.370 nan 0.000 0.473 111 V N 3.988 123.796 119.914 -0.176 0.000 3.346 111 V HA 0.218 4.337 4.120 -0.001 0.000 0.309 111 V C 1.807 177.595 176.094 -0.510 0.000 1.457 111 V CA 0.554 62.687 62.300 -0.279 0.000 1.069 111 V CB 0.673 32.355 31.823 -0.235 0.000 0.944 111 V HN 0.713 nan 8.190 nan 0.000 0.449 112 G N -0.115 108.444 108.800 -0.401 0.000 2.462 112 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.220 112 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.220 112 G C 1.030 175.610 174.900 -0.533 0.000 1.121 112 G CA 1.043 45.855 45.100 -0.479 0.000 0.758 112 G HN 0.519 nan 8.290 nan 0.000 0.559 113 D N 0.742 120.890 120.400 -0.420 0.000 2.309 113 D HA 0.010 4.650 4.640 -0.001 0.000 0.212 113 D C 2.672 178.352 176.300 -1.033 0.000 0.968 113 D CA 0.878 54.572 54.000 -0.511 0.000 0.882 113 D CB -0.200 40.463 40.800 -0.229 0.000 0.918 113 D HN 0.321 nan 8.370 nan 0.000 0.503 114 A N 0.026 122.302 122.820 -0.907 0.000 1.933 114 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 114 A C 1.681 178.721 177.584 -0.906 0.000 1.175 114 A CA 0.995 52.460 52.037 -0.953 0.000 0.628 114 A CB -0.835 17.453 19.000 -1.187 0.000 0.814 114 A HN 0.221 nan 8.150 nan 0.000 0.444 115 Y N 0.038 119.935 120.300 -0.671 0.000 2.352 115 Y HA -0.126 4.424 4.550 -0.001 0.000 0.292 115 Y C 1.984 177.829 175.900 -0.092 0.000 1.136 115 Y CA 0.515 58.391 58.100 -0.374 0.000 1.227 115 Y CB -1.236 37.099 38.460 -0.208 0.000 0.991 115 Y HN 0.563 nan 8.280 nan 0.000 0.545 116 F N -0.166 119.869 119.950 0.143 0.000 2.771 116 F HA 0.074 4.600 4.527 -0.001 0.000 0.299 116 F C 1.829 177.719 175.800 0.151 0.000 1.177 116 F CA 0.131 58.230 58.000 0.165 0.000 1.450 116 F CB -1.456 37.632 39.000 0.146 0.000 1.114 116 F HN 0.022 nan 8.300 nan 0.000 0.587 117 S N -0.923 114.967 115.700 0.316 0.000 2.548 117 S HA 0.244 4.713 4.470 -0.001 0.000 0.215 117 S C 0.341 175.117 174.600 0.292 0.000 0.976 117 S CA -0.039 58.360 58.200 0.333 0.000 0.908 117 S CB -0.656 62.696 63.200 0.253 0.000 0.781 117 S HN 0.056 nan 8.310 nan 0.000 0.519 118 V N 3.805 123.894 119.914 0.291 0.000 2.384 118 V HA 0.464 4.583 4.120 -0.001 0.000 0.287 118 V C -2.634 173.607 176.094 0.245 0.000 1.020 118 V CA -2.237 60.230 62.300 0.278 0.000 0.850 118 V CB 1.296 33.323 31.823 0.339 0.000 0.987 118 V HN 0.151 nan 8.190 nan 0.000 0.436 119 P HA 0.183 nan 4.420 nan 0.000 0.269 119 P C -0.396 177.011 177.300 0.178 0.000 1.209 119 P CA -0.155 63.055 63.100 0.183 0.000 0.776 119 P CB 0.716 32.505 31.700 0.147 0.000 0.876 120 L N 2.395 123.724 121.223 0.177 0.000 2.357 120 L HA 0.258 4.597 4.340 -0.001 0.000 0.273 120 L C 0.559 177.510 176.870 0.135 0.000 1.080 120 L CA -0.740 54.199 54.840 0.165 0.000 0.803 120 L CB 0.893 43.059 42.059 0.178 0.000 1.174 120 L HN 0.360 nan 8.230 nan 0.000 0.443 121 D N 2.688 123.157 120.400 0.117 0.000 2.487 121 D HA -0.091 4.548 4.640 -0.001 0.000 0.243 121 D C 1.150 177.520 176.300 0.118 0.000 1.154 121 D CA 0.356 54.418 54.000 0.104 0.000 0.876 121 D CB 0.887 41.731 40.800 0.074 0.000 1.161 121 D HN 0.440 nan 8.370 nan 0.000 0.478 122 E N 2.868 123.120 120.200 0.086 0.000 2.086 122 E HA -0.211 4.138 4.350 -0.001 0.000 0.200 122 E C 0.816 177.440 176.600 0.041 0.000 1.012 122 E CA 1.291 57.728 56.400 0.061 0.000 0.812 122 E CB 0.038 29.766 29.700 0.047 0.000 0.743 122 E HN 0.659 nan 8.360 nan 0.000 0.453 123 D N -0.906 119.530 120.400 0.061 0.000 2.363 123 D HA -0.053 4.586 4.640 -0.001 0.000 0.226 123 D C 1.272 177.594 176.300 0.037 0.000 1.020 123 D CA 0.269 54.291 54.000 0.036 0.000 0.892 123 D CB -0.073 40.768 40.800 0.069 0.000 0.900 123 D HN 0.125 nan 8.370 nan 0.000 0.531 124 F N 1.017 120.921 119.950 -0.078 0.000 2.694 124 F HA 0.175 4.702 4.527 -0.001 0.000 0.292 124 F C 2.026 177.722 175.800 -0.173 0.000 1.121 124 F CA -0.075 57.885 58.000 -0.067 0.000 1.352 124 F CB 0.318 39.279 39.000 -0.065 0.000 1.107 124 F HN -0.301 nan 8.300 nan 0.000 0.597 125 R N 1.144 121.608 120.500 -0.061 0.000 2.139 125 R HA -0.215 4.124 4.340 -0.001 0.000 0.243 125 R C 2.108 178.293 176.300 -0.191 0.000 1.145 125 R CA 1.946 58.007 56.100 -0.066 0.000 0.976 125 R CB -0.511 29.799 30.300 0.016 0.000 0.866 125 R HN 0.409 nan 8.270 nan 0.000 0.449 126 K N -0.411 119.769 120.400 -0.366 0.000 2.211 126 K HA -0.145 4.174 4.320 -0.001 0.000 0.203 126 K C 1.107 177.465 176.600 -0.405 0.000 1.050 126 K CA 1.403 57.477 56.287 -0.354 0.000 0.945 126 K CB -0.249 32.021 32.500 -0.383 0.000 0.732 126 K HN 0.175 nan 8.250 nan 0.000 0.451 127 Y N 2.531 122.510 120.300 -0.536 0.000 2.571 127 Y HA -0.037 4.512 4.550 -0.001 0.000 0.294 127 Y C 2.094 177.783 175.900 -0.351 0.000 1.141 127 Y CA 1.067 58.751 58.100 -0.694 0.000 1.308 127 Y CB -0.429 37.347 38.460 -1.139 0.000 1.002 127 Y HN 0.302 nan 8.280 nan 0.000 0.551 128 T N -2.448 112.058 114.554 -0.079 0.000 3.188 128 T HA 0.492 4.842 4.350 -0.001 0.000 0.250 128 T C 0.823 175.780 174.700 0.429 0.000 1.077 128 T CA -0.027 62.223 62.100 0.249 0.000 0.967 128 T CB -0.607 68.414 68.868 0.255 0.000 1.006 128 T HN 0.192 nan 8.240 nan 0.000 0.552 129 A N 1.836 124.800 122.820 0.240 0.000 2.511 129 A HA 0.546 4.865 4.320 -0.001 0.000 0.242 129 A C -0.055 177.692 177.584 0.271 0.000 1.069 129 A CA -0.448 51.696 52.037 0.179 0.000 0.763 129 A CB -0.507 18.553 19.000 0.100 0.000 1.001 129 A HN 0.790 nan 8.150 nan 0.000 0.498 130 F N -0.563 119.442 119.950 0.092 0.000 2.664 130 F HA 0.836 5.362 4.527 -0.002 0.000 0.317 130 F C -0.400 175.418 175.800 0.029 0.000 1.108 130 F CA -0.838 57.186 58.000 0.039 0.000 0.957 130 F CB 1.394 40.407 39.000 0.023 0.000 1.365 130 F HN 0.349 nan 8.300 nan 0.000 0.475 131 T N 2.320 116.974 114.554 0.166 0.000 2.881 131 T HA 0.577 4.927 4.350 -0.001 0.000 0.290 131 T C -0.610 174.158 174.700 0.115 0.000 1.000 131 T CA -0.392 61.727 62.100 0.032 0.000 0.978 131 T CB 1.537 70.387 68.868 -0.030 0.000 0.997 131 T HN 0.602 nan 8.240 nan 0.000 0.443 132 I N 5.631 126.255 120.570 0.089 0.000 2.297 132 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 132 I C -1.903 174.209 176.117 -0.007 0.000 1.033 132 I CA -2.200 59.140 61.300 0.066 0.000 1.253 132 I CB 1.058 39.123 38.000 0.108 0.000 1.396 132 I HN 0.325 nan 8.210 nan 0.000 0.476 133 P HA 0.176 nan 4.420 nan 0.000 0.276 133 P C -0.670 176.604 177.300 -0.044 0.000 1.261 133 P CA -0.413 62.662 63.100 -0.042 0.000 0.800 133 P CB 1.098 32.773 31.700 -0.042 0.000 1.066 134 S N -0.416 115.256 115.700 -0.046 0.000 2.621 134 S HA 0.544 5.013 4.470 -0.001 0.000 0.302 134 S C 0.264 174.839 174.600 -0.041 0.000 1.093 134 S CA -0.942 57.232 58.200 -0.044 0.000 1.017 134 S CB 0.335 63.509 63.200 -0.044 0.000 1.077 134 S HN 0.274 nan 8.310 nan 0.000 0.517 135 I N 2.468 123.013 120.570 -0.041 0.000 2.648 135 I HA 0.113 4.282 4.170 -0.001 0.000 0.284 135 I C 1.069 177.167 176.117 -0.032 0.000 1.153 135 I CA 0.276 61.554 61.300 -0.036 0.000 1.426 135 I CB -0.266 37.712 38.000 -0.037 0.000 1.381 135 I HN 0.952 nan 8.210 nan 0.000 0.571 136 N N 5.123 123.806 118.700 -0.028 0.000 2.714 136 N HA -0.277 4.462 4.740 -0.001 0.000 0.250 136 N C -0.001 175.492 175.510 -0.027 0.000 1.117 136 N CA 1.059 54.094 53.050 -0.025 0.000 0.719 136 N CB -1.023 37.451 38.487 -0.022 0.000 1.081 136 N HN 0.823 nan 8.380 nan 0.000 0.557 137 N N -1.089 117.592 118.700 -0.032 0.000 2.696 137 N HA -0.265 4.474 4.740 -0.001 0.000 0.249 137 N C 0.930 176.419 175.510 -0.035 0.000 1.090 137 N CA 1.307 54.336 53.050 -0.036 0.000 0.716 137 N CB -1.004 37.462 38.487 -0.035 0.000 1.020 137 N HN 0.887 nan 8.380 nan 0.000 0.548 138 E N -0.556 119.624 120.200 -0.034 0.000 2.106 138 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 138 E C 0.555 177.133 176.600 -0.036 0.000 0.984 138 E CA 1.206 57.586 56.400 -0.032 0.000 0.806 138 E CB -0.002 29.680 29.700 -0.030 0.000 0.750 138 E HN 0.462 nan 8.360 nan 0.000 0.458 139 T N -0.663 113.866 114.554 -0.042 0.000 2.906 139 T HA 0.495 4.844 4.350 -0.001 0.000 0.295 139 T C -2.898 171.769 174.700 -0.055 0.000 1.061 139 T CA -2.390 59.681 62.100 -0.047 0.000 1.000 139 T CB 1.707 70.547 68.868 -0.048 0.000 1.103 139 T HN -0.211 nan 8.240 nan 0.000 0.486 140 P HA 0.293 nan 4.420 nan 0.000 0.266 140 P C 0.674 177.924 177.300 -0.084 0.000 1.195 140 P CA 0.051 63.107 63.100 -0.074 0.000 0.768 140 P CB 0.059 31.710 31.700 -0.081 0.000 0.838 141 G N 2.583 111.330 108.800 -0.087 0.000 2.484 141 G HA2 0.178 4.137 3.960 -0.001 0.000 0.235 141 G HA3 0.178 4.137 3.960 -0.001 0.000 0.235 141 G C -0.107 174.714 174.900 -0.133 0.000 1.282 141 G CA -0.530 44.515 45.100 -0.093 0.000 0.857 141 G HN 0.446 nan 8.290 nan 0.000 0.571 142 I N 2.372 122.860 120.570 -0.137 0.000 2.379 142 I HA 0.205 4.375 4.170 -0.001 0.000 0.290 142 I C 0.559 176.464 176.117 -0.355 0.000 1.063 142 I CA -0.242 60.913 61.300 -0.242 0.000 1.351 142 I CB 0.518 38.420 38.000 -0.163 0.000 1.410 142 I HN 0.172 nan 8.210 nan 0.000 0.505 143 R N 6.203 126.403 120.500 -0.501 0.000 2.393 143 R HA 0.586 4.925 4.340 -0.001 0.000 0.310 143 R C -1.312 174.525 176.300 -0.771 0.000 0.968 143 R CA -0.799 55.002 56.100 -0.498 0.000 0.867 143 R CB 1.781 31.889 30.300 -0.320 0.000 1.124 143 R HN 0.439 nan 8.270 nan 0.000 0.450 144 Y N 0.101 120.015 120.300 -0.642 0.000 2.609 144 Y HA 0.278 4.827 4.550 -0.002 0.000 0.342 144 Y C 0.236 175.803 175.900 -0.555 0.000 1.058 144 Y CA -0.899 56.798 58.100 -0.672 0.000 1.055 144 Y CB 2.103 39.977 38.460 -0.976 0.000 1.292 144 Y HN 0.460 nan 8.280 nan 0.000 0.476 145 Q N -0.129 119.619 119.800 -0.087 0.000 2.484 145 Q HA 0.552 4.891 4.340 -0.001 0.000 0.285 145 Q C -2.038 174.028 176.000 0.109 0.000 1.097 145 Q CA -1.114 54.725 55.803 0.059 0.000 0.802 145 Q CB 2.255 31.014 28.738 0.034 0.000 1.444 145 Q HN 0.662 nan 8.270 nan 0.000 0.429 146 Y N 0.892 121.307 120.300 0.191 0.000 2.299 146 Y HA 0.214 4.763 4.550 -0.001 0.000 0.326 146 Y C 0.554 176.525 175.900 0.120 0.000 1.164 146 Y CA 0.277 58.489 58.100 0.188 0.000 1.234 146 Y CB 1.413 40.000 38.460 0.212 0.000 1.219 146 Y HN 0.782 nan 8.280 nan 0.000 0.497 147 N N 0.346 119.201 118.700 0.258 0.000 2.322 147 N HA 0.111 4.850 4.740 -0.001 0.000 0.181 147 N C -0.820 174.830 175.510 0.234 0.000 1.088 147 N CA 0.064 53.229 53.050 0.192 0.000 0.885 147 N CB 0.774 39.337 38.487 0.127 0.000 1.013 147 N HN 0.325 nan 8.380 nan 0.000 0.472 148 V N -1.861 118.253 119.914 0.334 0.000 3.113 148 V HA 0.467 4.586 4.120 -0.001 0.000 0.316 148 V C -0.028 176.248 176.094 0.303 0.000 1.125 148 V CA -1.355 61.138 62.300 0.321 0.000 1.026 148 V CB 1.388 33.427 31.823 0.360 0.000 1.080 148 V HN -0.078 nan 8.190 nan 0.000 0.444 149 L N 3.369 124.742 121.223 0.250 0.000 2.615 149 L HA 0.246 4.585 4.340 -0.001 0.000 0.271 149 L C -2.042 174.883 176.870 0.092 0.000 1.183 149 L CA -0.803 54.144 54.840 0.177 0.000 0.933 149 L CB 0.154 42.290 42.059 0.129 0.000 1.199 149 L HN 0.554 nan 8.230 nan 0.000 0.487 150 P HA 0.184 nan 4.420 nan 0.000 0.284 150 P C -1.136 176.135 177.300 -0.049 0.000 1.258 150 P CA -0.759 62.085 63.100 -0.427 0.000 0.824 150 P CB 0.851 31.932 31.700 -1.032 0.000 1.038 151 Q N 0.383 120.253 119.800 0.117 0.000 2.332 151 Q HA 0.404 4.744 4.340 -0.001 0.000 0.263 151 Q C 1.199 177.379 176.000 0.301 0.000 0.979 151 Q CA 1.003 56.953 55.803 0.244 0.000 0.885 151 Q CB 0.044 28.925 28.738 0.238 0.000 1.218 151 Q HN 0.876 nan 8.270 nan 0.000 0.405 152 G N 1.758 110.724 108.800 0.277 0.000 2.234 152 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.235 152 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.235 152 G C -0.717 174.396 174.900 0.356 0.000 0.997 152 G CA -0.236 45.093 45.100 0.382 0.000 0.623 152 G HN 0.644 nan 8.290 nan 0.000 0.514 153 W N 2.895 124.100 121.300 -0.159 0.000 2.322 153 W HA 0.725 5.385 4.660 -0.001 0.000 0.307 153 W C 1.063 177.355 176.519 -0.380 0.000 1.220 153 W CA -0.842 56.232 57.345 -0.453 0.000 1.210 153 W CB 0.760 29.725 29.460 -0.824 0.000 1.223 153 W HN 0.028 nan 8.180 nan 0.000 0.511 154 K N 3.137 123.059 120.400 -0.796 0.000 2.362 154 K HA -0.043 4.276 4.320 -0.001 0.000 0.200 154 K C 1.999 177.960 176.600 -1.065 0.000 1.046 154 K CA 1.079 56.736 56.287 -1.051 0.000 0.952 154 K CB -0.049 31.422 32.500 -1.716 0.000 0.753 154 K HN 0.757 nan 8.250 nan 0.000 0.466 155 G N 0.421 108.144 108.800 -1.795 0.000 2.484 155 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.218 155 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.218 155 G C 1.399 175.643 174.900 -1.093 0.000 1.130 155 G CA 0.382 44.489 45.100 -1.656 0.000 0.784 155 G HN 0.149 nan 8.290 nan 0.000 0.543 156 S N 1.617 116.716 115.700 -1.001 0.000 2.348 156 S HA -0.066 4.403 4.470 -0.001 0.000 0.221 156 S C 0.163 174.351 174.600 -0.686 0.000 1.033 156 S CA 1.469 59.224 58.200 -0.742 0.000 1.010 156 S CB -0.803 61.799 63.200 -0.997 0.000 0.891 156 S HN 0.388 nan 8.310 nan 0.000 0.442 157 P HA 0.074 nan 4.420 nan 0.000 0.223 157 P C 1.116 178.350 177.300 -0.109 0.000 1.151 157 P CA 1.147 64.144 63.100 -0.171 0.000 0.787 157 P CB -0.079 31.543 31.700 -0.129 0.000 0.788 158 A N 0.054 122.743 122.820 -0.219 0.000 1.898 158 A HA -0.102 4.218 4.320 -0.001 0.000 0.216 158 A C 2.288 179.788 177.584 -0.141 0.000 1.181 158 A CA 1.182 53.101 52.037 -0.197 0.000 0.620 158 A CB -1.381 17.438 19.000 -0.301 0.000 0.819 158 A HN 0.128 nan 8.150 nan 0.000 0.442 159 I N -2.516 118.009 120.570 -0.075 0.000 2.333 159 I HA -0.092 4.077 4.170 -0.001 0.000 0.246 159 I C 2.107 178.273 176.117 0.082 0.000 1.106 159 I CA 0.894 62.215 61.300 0.035 0.000 1.411 159 I CB -0.146 37.923 38.000 0.116 0.000 1.082 159 I HN 0.359 nan 8.210 nan 0.000 0.420 160 F N 1.475 121.408 119.950 -0.030 0.000 2.699 160 F HA -0.114 4.413 4.527 -0.001 0.000 0.298 160 F C 2.385 178.186 175.800 0.000 0.000 1.154 160 F CA 0.902 58.925 58.000 0.039 0.000 1.457 160 F CB -0.319 38.794 39.000 0.188 0.000 1.106 160 F HN 0.062 nan 8.300 nan 0.000 0.585 161 Q N 0.115 119.920 119.800 0.007 0.000 2.082 161 Q HA -0.321 4.019 4.340 -0.001 0.000 0.211 161 Q C 2.463 178.372 176.000 -0.151 0.000 1.002 161 Q CA 3.003 58.775 55.803 -0.052 0.000 0.868 161 Q CB -0.278 28.429 28.738 -0.052 0.000 0.931 161 Q HN 0.523 nan 8.270 nan 0.000 0.414 162 S N -1.049 114.546 115.700 -0.175 0.000 2.402 162 S HA -0.075 4.394 4.470 -0.001 0.000 0.229 162 S C 2.018 176.444 174.600 -0.291 0.000 1.021 162 S CA 1.281 59.372 58.200 -0.182 0.000 0.974 162 S CB -0.172 62.953 63.200 -0.127 0.000 0.800 162 S HN 0.267 nan 8.310 nan 0.000 0.484 163 S N 1.498 116.898 115.700 -0.501 0.000 2.387 163 S HA 0.091 4.561 4.470 -0.001 0.000 0.226 163 S C 1.778 175.917 174.600 -0.770 0.000 1.026 163 S CA 1.297 59.059 58.200 -0.730 0.000 0.972 163 S CB -0.434 62.046 63.200 -1.201 0.000 0.814 163 S HN 0.514 nan 8.310 nan 0.000 0.477 164 M N 2.010 121.207 119.600 -0.672 0.000 2.175 164 M HA -0.055 4.424 4.480 -0.001 0.000 0.264 164 M C 1.949 178.098 176.300 -0.251 0.000 1.063 164 M CA 1.533 56.653 55.300 -0.301 0.000 1.119 164 M CB -1.185 31.409 32.600 -0.010 0.000 1.377 164 M HN 0.150 nan 8.290 nan 0.000 0.415 165 T N 0.440 114.866 114.554 -0.213 0.000 2.684 165 T HA -0.217 4.133 4.350 -0.001 0.000 0.267 165 T C 1.758 176.351 174.700 -0.178 0.000 1.036 165 T CA 1.905 63.916 62.100 -0.149 0.000 1.148 165 T CB -0.356 68.446 68.868 -0.110 0.000 0.863 165 T HN 0.505 nan 8.240 nan 0.000 0.436 166 K N 0.805 121.062 120.400 -0.240 0.000 2.057 166 K HA -0.057 4.262 4.320 -0.001 0.000 0.207 166 K C 2.237 178.609 176.600 -0.380 0.000 1.049 166 K CA 1.294 57.438 56.287 -0.240 0.000 0.931 166 K CB -0.344 32.025 32.500 -0.218 0.000 0.714 166 K HN 0.319 nan 8.250 nan 0.000 0.440 167 I N 1.092 121.283 120.570 -0.632 0.000 2.226 167 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 167 I C 1.973 177.906 176.117 -0.306 0.000 1.100 167 I CA 1.162 61.991 61.300 -0.785 0.000 1.374 167 I CB -0.075 37.450 38.000 -0.792 0.000 1.057 167 I HN 0.174 nan 8.210 nan 0.000 0.413 168 L N -0.117 120.979 121.223 -0.212 0.000 2.509 168 L HA -0.027 4.312 4.340 -0.001 0.000 0.222 168 L C 2.442 179.287 176.870 -0.042 0.000 1.123 168 L CA 0.165 54.940 54.840 -0.108 0.000 0.856 168 L CB -0.525 41.490 42.059 -0.073 0.000 0.985 168 L HN 0.241 nan 8.230 nan 0.000 0.456 169 E N 1.701 121.867 120.200 -0.056 0.000 2.048 169 E HA -0.237 4.112 4.350 -0.001 0.000 0.202 169 E C -0.464 176.140 176.600 0.007 0.000 1.021 169 E CA 2.124 58.512 56.400 -0.020 0.000 0.825 169 E CB -1.008 28.680 29.700 -0.020 0.000 0.756 169 E HN 0.295 nan 8.360 nan 0.000 0.454 170 P HA -0.117 nan 4.420 nan 0.000 0.215 170 P C 1.483 178.785 177.300 0.003 0.000 1.153 170 P CA 1.103 64.241 63.100 0.065 0.000 0.853 170 P CB -0.382 31.430 31.700 0.186 0.000 0.788 171 F N 0.535 120.320 119.950 -0.274 0.000 2.134 171 F HA -0.128 4.398 4.527 -0.001 0.000 0.299 171 F C 2.254 177.961 175.800 -0.155 0.000 1.097 171 F CA 1.462 59.260 58.000 -0.337 0.000 1.264 171 F CB -0.218 38.438 39.000 -0.573 0.000 1.001 171 F HN -0.289 nan 8.300 nan 0.000 0.479 172 R N 0.142 120.648 120.500 0.011 0.000 2.092 172 R HA -0.138 4.202 4.340 -0.001 0.000 0.231 172 R C 2.398 178.643 176.300 -0.092 0.000 1.119 172 R CA 1.273 57.356 56.100 -0.028 0.000 0.970 172 R CB -0.378 29.938 30.300 0.028 0.000 0.864 172 R HN 0.209 nan 8.270 nan 0.000 0.440 173 K N 1.142 121.500 120.400 -0.071 0.000 2.032 173 K HA -0.217 4.103 4.320 -0.001 0.000 0.209 173 K C 1.879 178.420 176.600 -0.099 0.000 1.048 173 K CA 1.676 57.926 56.287 -0.063 0.000 0.927 173 K CB 0.078 32.560 32.500 -0.030 0.000 0.712 173 K HN 0.236 nan 8.250 nan 0.000 0.441 174 Q N -0.237 119.475 119.800 -0.147 0.000 2.297 174 Q HA -0.066 4.273 4.340 -0.001 0.000 0.204 174 Q C -0.182 175.672 176.000 -0.244 0.000 0.962 174 Q CA 0.945 56.645 55.803 -0.172 0.000 0.879 174 Q CB 0.159 28.797 28.738 -0.167 0.000 0.947 174 Q HN 0.309 nan 8.270 nan 0.000 0.462 175 N N 0.064 118.559 118.700 -0.342 0.000 2.790 175 N HA 0.133 4.872 4.740 -0.001 0.000 0.256 175 N C -2.398 172.998 175.510 -0.190 0.000 1.409 175 N CA -0.996 51.856 53.050 -0.331 0.000 0.799 175 N CB 1.484 39.598 38.487 -0.621 0.000 1.170 175 N HN -0.065 nan 8.380 nan 0.000 0.507 176 P HA -0.068 nan 4.420 nan 0.000 0.221 176 P C -0.067 177.206 177.300 -0.045 0.000 1.150 176 P CA 1.045 64.105 63.100 -0.068 0.000 0.800 176 P CB 0.318 31.986 31.700 -0.054 0.000 0.787 177 D N -0.620 119.752 120.400 -0.046 0.000 2.460 177 D HA 0.168 4.807 4.640 -0.001 0.000 0.229 177 D C 0.348 176.647 176.300 -0.003 0.000 1.170 177 D CA 0.193 54.179 54.000 -0.024 0.000 0.827 177 D CB 0.191 40.977 40.800 -0.022 0.000 0.973 177 D HN 0.260 nan 8.370 nan 0.000 0.496 178 I N 1.174 121.747 120.570 0.005 0.000 2.389 178 I HA 0.147 4.316 4.170 -0.001 0.000 0.288 178 I C -0.155 176.010 176.117 0.079 0.000 0.999 178 I CA -0.867 60.471 61.300 0.064 0.000 1.129 178 I CB 2.374 40.440 38.000 0.110 0.000 1.288 178 I HN -0.362 nan 8.210 nan 0.000 0.444 179 V N 7.762 127.722 119.914 0.077 0.000 2.406 179 V HA 0.354 4.473 4.120 -0.001 0.000 0.272 179 V C 0.171 176.336 176.094 0.118 0.000 1.043 179 V CA -0.202 62.139 62.300 0.067 0.000 0.915 179 V CB 1.020 32.854 31.823 0.018 0.000 0.988 179 V HN 0.455 nan 8.190 nan 0.000 0.466 180 I N 5.906 126.553 120.570 0.128 0.000 2.389 180 I HA 0.423 4.593 4.170 -0.001 0.000 0.288 180 I C -1.072 175.176 176.117 0.218 0.000 0.999 180 I CA -0.684 60.710 61.300 0.156 0.000 1.129 180 I CB 1.472 39.537 38.000 0.108 0.000 1.288 180 I HN 0.594 nan 8.210 nan 0.000 0.444 181 Y N 6.281 126.658 120.300 0.128 0.000 2.391 181 Y HA 0.399 4.948 4.550 -0.001 0.000 0.341 181 Y C -0.655 175.402 175.900 0.263 0.000 0.965 181 Y CA -0.848 57.342 58.100 0.150 0.000 1.067 181 Y CB 1.640 40.157 38.460 0.096 0.000 1.199 181 Y HN 0.545 nan 8.280 nan 0.000 0.450 182 Q N 5.638 125.241 119.800 -0.329 0.000 2.290 182 Q HA 0.321 4.660 4.340 -0.001 0.000 0.259 182 Q C -2.173 173.479 176.000 -0.581 0.000 0.941 182 Q CA -0.776 54.861 55.803 -0.277 0.000 0.912 182 Q CB 1.038 29.732 28.738 -0.074 0.000 1.244 182 Q HN 0.785 nan 8.270 nan 0.000 0.441 183 Y N 6.231 126.334 120.300 -0.327 0.000 2.329 183 Y HA 0.293 4.842 4.550 -0.001 0.000 0.328 183 Y C 0.150 176.104 175.900 0.091 0.000 0.992 183 Y CA -0.393 57.611 58.100 -0.160 0.000 1.151 183 Y CB 0.648 39.058 38.460 -0.083 0.000 1.150 183 Y HN 1.001 nan 8.280 nan 0.000 0.450 184 M N 1.519 120.872 119.600 -0.411 0.000 7.319 184 M HA -0.435 4.044 4.480 -0.001 0.000 0.312 184 M C 0.240 176.604 176.300 0.106 0.000 0.480 184 M CA 2.230 57.406 55.300 -0.207 0.000 1.311 184 M CB -0.914 31.589 32.600 -0.162 0.000 0.421 184 M HN 0.619 nan 8.290 nan 0.000 0.740 185 D N 0.937 121.459 120.400 0.204 0.000 2.349 185 D HA 0.137 4.777 4.640 -0.001 0.000 0.224 185 D C -0.251 176.093 176.300 0.072 0.000 1.029 185 D CA 0.715 54.825 54.000 0.183 0.000 0.879 185 D CB -0.089 40.804 40.800 0.156 0.000 0.906 185 D HN 0.311 nan 8.370 nan 0.000 0.528 186 D N 0.254 120.741 120.400 0.146 0.000 2.269 186 D HA 0.323 4.963 4.640 -0.001 0.000 0.244 186 D C -0.493 175.822 176.300 0.025 0.000 0.992 186 D CA -0.614 53.414 54.000 0.046 0.000 0.894 186 D CB 2.537 43.365 40.800 0.045 0.000 1.248 186 D HN -0.132 nan 8.370 nan 0.000 0.468 187 L N 1.892 123.055 121.223 -0.101 0.000 2.313 187 L HA 0.306 4.645 4.340 -0.001 0.000 0.283 187 L C -1.363 175.439 176.870 -0.113 0.000 1.013 187 L CA -0.567 54.252 54.840 -0.035 0.000 0.816 187 L CB 0.913 42.939 42.059 -0.055 0.000 1.236 187 L HN 0.243 nan 8.230 nan 0.000 0.419 188 Y N 4.057 124.418 120.300 0.101 0.000 2.342 188 Y HA 0.556 5.105 4.550 -0.001 0.000 0.338 188 Y C -0.225 175.750 175.900 0.125 0.000 0.965 188 Y CA -0.778 57.412 58.100 0.151 0.000 1.159 188 Y CB 1.508 40.126 38.460 0.262 0.000 1.157 188 Y HN 0.199 nan 8.280 nan 0.000 0.486 189 V N 3.346 123.372 119.914 0.187 0.000 2.350 189 V HA 0.724 4.843 4.120 -0.001 0.000 0.285 189 V C 0.292 176.510 176.094 0.208 0.000 1.014 189 V CA -0.822 61.571 62.300 0.154 0.000 0.831 189 V CB 1.266 33.124 31.823 0.058 0.000 1.000 189 V HN 0.902 nan 8.190 nan 0.000 0.433 190 G N 2.879 111.784 108.800 0.175 0.000 2.416 190 G HA2 0.763 4.722 3.960 -0.001 0.000 0.329 190 G HA3 0.763 4.722 3.960 -0.001 0.000 0.329 190 G C -0.448 174.537 174.900 0.140 0.000 1.173 190 G CA -0.198 44.978 45.100 0.127 0.000 0.929 190 G HN 0.955 nan 8.290 nan 0.000 0.475 191 S N -0.140 115.631 115.700 0.118 0.000 2.638 191 S HA 0.509 4.978 4.470 -0.001 0.000 0.274 191 S C -0.912 173.696 174.600 0.013 0.000 1.157 191 S CA -0.797 57.470 58.200 0.111 0.000 0.826 191 S CB 2.356 65.713 63.200 0.261 0.000 1.139 191 S HN 0.292 nan 8.310 nan 0.000 0.474 192 D N 0.814 121.223 120.400 0.015 0.000 2.424 192 D HA 0.329 4.968 4.640 -0.001 0.000 0.220 192 D C 0.245 176.550 176.300 0.008 0.000 1.150 192 D CA -0.012 53.981 54.000 -0.012 0.000 0.831 192 D CB -0.027 40.761 40.800 -0.019 0.000 0.981 192 D HN 0.433 nan 8.370 nan 0.000 0.500 193 L N 0.837 122.088 121.223 0.047 0.000 2.464 193 L HA 0.086 4.426 4.340 -0.001 0.000 0.264 193 L C 1.221 178.122 176.870 0.052 0.000 1.199 193 L CA -0.314 54.562 54.840 0.060 0.000 0.818 193 L CB 0.603 42.724 42.059 0.104 0.000 1.102 193 L HN -0.061 nan 8.230 nan 0.000 0.473 194 E N 1.049 121.276 120.200 0.046 0.000 2.437 194 E HA -0.111 4.239 4.350 -0.001 0.000 0.263 194 E C 0.880 177.526 176.600 0.077 0.000 1.030 194 E CA -0.108 56.317 56.400 0.041 0.000 0.934 194 E CB 0.896 30.614 29.700 0.030 0.000 0.943 194 E HN 0.498 nan 8.360 nan 0.000 0.444 195 I N 4.994 125.604 120.570 0.067 0.000 2.194 195 I HA -0.224 3.945 4.170 -0.001 0.000 0.246 195 I C 1.938 178.132 176.117 0.127 0.000 1.093 195 I CA 2.460 63.824 61.300 0.106 0.000 1.355 195 I CB -0.578 37.472 38.000 0.083 0.000 1.046 195 I HN 0.725 nan 8.210 nan 0.000 0.413 196 G N -0.970 107.881 108.800 0.084 0.000 2.418 196 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 196 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 196 G C 1.555 176.500 174.900 0.076 0.000 1.158 196 G CA 0.742 45.885 45.100 0.071 0.000 0.771 196 G HN 0.529 nan 8.290 nan 0.000 0.545 197 Q N -0.858 118.991 119.800 0.081 0.000 2.123 197 Q HA -0.070 4.269 4.340 -0.001 0.000 0.199 197 Q C 2.232 178.290 176.000 0.098 0.000 0.966 197 Q CA 1.195 57.043 55.803 0.075 0.000 0.845 197 Q CB -0.183 28.592 28.738 0.062 0.000 0.907 197 Q HN 0.738 nan 8.270 nan 0.000 0.439 198 H N 1.087 120.182 119.070 0.042 0.000 2.321 198 H HA -0.030 4.525 4.556 -0.001 0.000 0.300 198 H C 1.944 177.304 175.328 0.053 0.000 1.087 198 H CA 1.657 57.734 56.048 0.048 0.000 1.319 198 H CB 0.260 30.044 29.762 0.038 0.000 1.379 198 H HN 0.003 nan 8.280 nan 0.000 0.501 199 R N -0.752 119.796 120.500 0.079 0.000 2.115 199 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 199 R C 2.113 178.409 176.300 -0.007 0.000 1.111 199 R CA 1.535 57.648 56.100 0.022 0.000 0.976 199 R CB -0.179 30.170 30.300 0.081 0.000 0.870 199 R HN 0.384 nan 8.270 nan 0.000 0.445 200 T N 1.076 115.641 114.554 0.019 0.000 2.821 200 T HA -0.051 4.299 4.350 -0.001 0.000 0.267 200 T C 1.684 176.409 174.700 0.041 0.000 1.046 200 T CA 0.924 63.041 62.100 0.030 0.000 1.139 200 T CB 0.062 68.954 68.868 0.040 0.000 0.871 200 T HN 0.076 nan 8.240 nan 0.000 0.454 201 K N 0.836 121.253 120.400 0.028 0.000 2.155 201 K HA 0.123 4.443 4.320 -0.001 0.000 0.203 201 K C 2.162 178.808 176.600 0.077 0.000 1.052 201 K CA 0.501 56.858 56.287 0.116 0.000 0.948 201 K CB -0.331 32.237 32.500 0.113 0.000 0.728 201 K HN 0.306 nan 8.250 nan 0.000 0.448 202 I N 1.315 121.824 120.570 -0.102 0.000 2.179 202 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 202 I C 2.369 178.437 176.117 -0.082 0.000 1.088 202 I CA 1.292 62.503 61.300 -0.148 0.000 1.357 202 I CB -0.998 36.894 38.000 -0.181 0.000 1.051 202 I HN 0.165 nan 8.210 nan 0.000 0.409 203 E N 1.377 121.559 120.200 -0.030 0.000 2.085 203 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 203 E C 2.120 178.735 176.600 0.025 0.000 0.994 203 E CA 1.750 58.148 56.400 -0.003 0.000 0.801 203 E CB -0.251 29.456 29.700 0.012 0.000 0.743 203 E HN 0.468 nan 8.360 nan 0.000 0.453 204 E N -0.206 120.043 120.200 0.081 0.000 2.058 204 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 204 E C 2.226 178.950 176.600 0.206 0.000 0.997 204 E CA 1.261 57.774 56.400 0.188 0.000 0.801 204 E CB -0.287 29.613 29.700 0.334 0.000 0.746 204 E HN 0.369 nan 8.360 nan 0.000 0.450 205 L N 0.469 121.648 121.223 -0.072 0.000 2.046 205 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 205 L C 2.632 179.422 176.870 -0.132 0.000 1.077 205 L CA 1.221 55.800 54.840 -0.435 0.000 0.747 205 L CB -0.202 41.364 42.059 -0.822 0.000 0.896 205 L HN 0.175 nan 8.230 nan 0.000 0.432 206 R N -0.774 119.676 120.500 -0.084 0.000 2.105 206 R HA -0.195 4.145 4.340 -0.001 0.000 0.239 206 R C 2.182 178.487 176.300 0.008 0.000 1.135 206 R CA 1.168 57.245 56.100 -0.039 0.000 0.967 206 R CB -0.221 30.059 30.300 -0.034 0.000 0.861 206 R HN 0.490 nan 8.270 nan 0.000 0.442 207 Q N -0.302 119.509 119.800 0.018 0.000 2.119 207 Q HA -0.125 4.214 4.340 -0.001 0.000 0.201 207 Q C 2.024 178.021 176.000 -0.005 0.000 0.972 207 Q CA 1.325 57.123 55.803 -0.008 0.000 0.847 207 Q CB -0.326 28.384 28.738 -0.047 0.000 0.903 207 Q HN 0.597 nan 8.270 nan 0.000 0.433 208 H N -0.066 119.031 119.070 0.045 0.000 2.321 208 H HA -0.097 4.458 4.556 -0.001 0.000 0.300 208 H C 2.070 177.489 175.328 0.152 0.000 1.087 208 H CA 1.059 57.171 56.048 0.107 0.000 1.319 208 H CB 0.107 29.907 29.762 0.063 0.000 1.379 208 H HN 0.112 nan 8.280 nan 0.000 0.501 209 L N 0.462 121.798 121.223 0.187 0.000 2.083 209 L HA -0.146 4.193 4.340 -0.001 0.000 0.209 209 L C 2.607 179.573 176.870 0.160 0.000 1.083 209 L CA 0.869 55.793 54.840 0.139 0.000 0.752 209 L CB -0.991 41.081 42.059 0.023 0.000 0.899 209 L HN 0.159 nan 8.230 nan 0.000 0.433 210 L N -0.762 120.523 121.223 0.103 0.000 2.079 210 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 210 L C 2.493 179.414 176.870 0.085 0.000 1.081 210 L CA 1.494 56.378 54.840 0.073 0.000 0.752 210 L CB -0.409 41.670 42.059 0.034 0.000 0.896 210 L HN 0.090 nan 8.230 nan 0.000 0.433 211 R N -1.612 118.952 120.500 0.107 0.000 2.237 211 R HA -0.116 4.223 4.340 -0.001 0.000 0.219 211 R C 1.523 177.810 176.300 -0.020 0.000 1.080 211 R CA 0.842 56.960 56.100 0.030 0.000 0.995 211 R CB -0.449 29.861 30.300 0.017 0.000 0.875 211 R HN 0.503 nan 8.270 nan 0.000 0.462 212 W N -1.057 120.265 121.300 0.036 0.000 3.127 212 W HA 0.281 4.940 4.660 -0.001 0.000 0.344 212 W C 0.686 177.225 176.519 0.034 0.000 1.151 212 W CA 0.756 58.131 57.345 0.051 0.000 1.765 212 W CB 0.862 30.367 29.460 0.075 0.000 1.085 212 W HN 0.338 nan 8.180 nan 0.000 0.596 213 G N 1.176 110.078 108.800 0.170 0.000 2.490 213 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.214 213 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.214 213 G C 0.381 175.314 174.900 0.056 0.000 1.151 213 G CA 0.041 45.204 45.100 0.105 0.000 0.684 213 G HN 0.104 nan 8.290 nan 0.000 0.518 214 L N 1.189 122.428 121.223 0.027 0.000 2.506 214 L HA 0.611 4.950 4.340 -0.001 0.000 0.281 214 L C 0.468 177.320 176.870 -0.030 0.000 1.228 214 L CA 0.343 55.144 54.840 -0.066 0.000 0.850 214 L CB 0.066 42.050 42.059 -0.124 0.000 1.110 214 L HN 0.224 nan 8.230 nan 0.000 0.496 232 Y N 2.335 122.620 120.300 -0.025 0.000 2.402 232 Y HA 0.619 5.169 4.550 -0.001 0.000 0.333 232 Y C 0.148 176.051 175.900 0.005 0.000 1.076 232 Y CA -0.366 57.730 58.100 -0.008 0.000 1.299 232 Y CB 0.905 39.354 38.460 -0.018 0.000 1.197 232 Y HN 0.424 nan 8.280 nan 0.000 0.517 233 E N 6.586 126.593 120.200 -0.322 0.000 2.145 233 E HA 0.502 4.851 4.350 -0.001 0.000 0.270 233 E C -1.534 174.750 176.600 -0.526 0.000 0.906 233 E CA -0.568 55.628 56.400 -0.339 0.000 0.761 233 E CB 0.841 30.454 29.700 -0.145 0.000 1.116 233 E HN 0.730 nan 8.360 nan 0.000 0.408 234 L N 3.189 124.088 121.223 -0.540 0.000 2.319 234 L HA 0.498 4.837 4.340 -0.001 0.000 0.267 234 L C -0.377 176.069 176.870 -0.707 0.000 1.011 234 L CA -0.954 53.631 54.840 -0.424 0.000 0.818 234 L CB 1.795 43.758 42.059 -0.160 0.000 1.316 234 L HN 0.547 nan 8.230 nan 0.000 0.432 235 H N 1.049 119.989 119.070 -0.216 0.000 2.448 235 H HA 0.197 4.753 4.556 -0.001 0.000 0.237 235 H C -2.146 172.735 175.328 -0.746 0.000 1.391 235 H CA -1.494 54.345 56.048 -0.349 0.000 1.477 235 H CB 1.219 30.872 29.762 -0.183 0.000 1.520 235 H HN 0.331 nan 8.280 nan 0.000 0.502 236 P HA -0.134 nan 4.420 nan 0.000 0.221 236 P C 1.487 178.282 177.300 -0.842 0.000 1.150 236 P CA 0.966 62.996 63.100 -1.785 0.000 0.800 236 P CB 0.375 31.315 31.700 -1.268 0.000 0.787 237 D N 0.287 120.418 120.400 -0.448 0.000 2.310 237 D HA -0.169 4.470 4.640 -0.001 0.000 0.212 237 D C 1.098 177.326 176.300 -0.121 0.000 0.965 237 D CA 1.101 54.972 54.000 -0.215 0.000 0.879 237 D CB -0.541 40.170 40.800 -0.148 0.000 0.921 237 D HN 0.195 nan 8.370 nan 0.000 0.510 238 K N -0.410 119.911 120.400 -0.132 0.000 2.387 238 K HA 0.049 4.369 4.320 -0.001 0.000 0.198 238 K C -0.168 176.553 176.600 0.201 0.000 1.022 238 K CA -0.420 55.879 56.287 0.020 0.000 1.128 238 K CB 0.249 32.765 32.500 0.027 0.000 0.853 238 K HN 0.116 nan 8.250 nan 0.000 0.523 239 W N 3.543 124.864 121.300 0.035 0.000 2.497 239 W HA 0.088 4.748 4.660 -0.001 0.000 0.354 239 W C 0.684 177.224 176.519 0.035 0.000 1.111 239 W CA -0.689 56.682 57.345 0.043 0.000 1.510 239 W CB -0.746 28.734 29.460 0.034 0.000 1.466 239 W HN -0.038 nan 8.180 nan 0.000 0.409 240 T N -1.157 113.543 114.554 0.242 0.000 2.950 240 T HA 0.609 4.959 4.350 -0.001 0.000 0.288 240 T C 0.312 175.089 174.700 0.128 0.000 1.035 240 T CA -0.981 61.211 62.100 0.153 0.000 1.028 240 T CB 1.587 70.521 68.868 0.110 0.000 1.109 240 T HN 0.213 nan 8.240 nan 0.000 0.514 241 V N -0.333 119.646 119.914 0.108 0.000 2.928 241 V HA 0.253 4.373 4.120 -0.001 0.000 0.307 241 V C 0.237 176.384 176.094 0.088 0.000 1.105 241 V CA -0.542 61.819 62.300 0.102 0.000 1.223 241 V CB -0.114 31.777 31.823 0.112 0.000 0.930 241 V HN 0.994 nan 8.190 nan 0.000 0.499 242 Q N 5.355 125.202 119.800 0.078 0.000 2.465 242 Q HA 0.513 4.852 4.340 -0.001 0.000 0.237 242 Q C -2.606 173.483 176.000 0.148 0.000 1.051 242 Q CA -1.734 54.117 55.803 0.080 0.000 0.874 242 Q CB 0.977 29.721 28.738 0.009 0.000 1.207 242 Q HN 0.786 nan 8.270 nan 0.000 0.508 243 P HA 0.198 nan 4.420 nan 0.000 0.278 243 P C -0.591 176.825 177.300 0.192 0.000 1.238 243 P CA -0.288 62.910 63.100 0.164 0.000 0.794 243 P CB 0.743 32.498 31.700 0.090 0.000 0.955 244 I N 1.784 122.500 120.570 0.243 0.000 2.587 244 I HA 0.022 4.192 4.170 -0.001 0.000 0.284 244 I C 0.135 176.336 176.117 0.141 0.000 1.134 244 I CA -0.002 61.435 61.300 0.227 0.000 1.410 244 I CB 0.228 38.391 38.000 0.272 0.000 1.392 244 I HN -0.002 nan 8.210 nan 0.000 0.545 245 V N 8.174 128.166 119.914 0.130 0.000 2.383 245 V HA 0.305 4.425 4.120 -0.001 0.000 0.275 245 V C 0.232 176.385 176.094 0.098 0.000 1.036 245 V CA -0.552 61.805 62.300 0.095 0.000 0.889 245 V CB 1.230 33.103 31.823 0.083 0.000 0.985 245 V HN 0.454 nan 8.190 nan 0.000 0.459 246 L N 7.388 128.664 121.223 0.089 0.000 2.292 246 L HA 0.463 4.802 4.340 -0.001 0.000 0.284 246 L C -2.160 174.781 176.870 0.119 0.000 1.065 246 L CA -1.700 53.208 54.840 0.113 0.000 0.806 246 L CB 1.282 43.402 42.059 0.102 0.000 1.175 246 L HN 0.445 nan 8.230 nan 0.000 0.431 247 P HA 0.149 nan 4.420 nan 0.000 0.276 247 P C -0.977 176.396 177.300 0.122 0.000 1.235 247 P CA -0.405 62.741 63.100 0.076 0.000 0.772 247 P CB 0.594 32.288 31.700 -0.010 0.000 0.871 248 E N 2.721 122.957 120.200 0.061 0.000 2.129 248 E HA 0.208 4.557 4.350 -0.001 0.000 0.283 248 E C -0.301 176.282 176.600 -0.028 0.000 1.080 248 E CA 0.069 56.517 56.400 0.080 0.000 0.867 248 E CB 0.263 29.995 29.700 0.053 0.000 1.056 248 E HN 0.227 nan 8.360 nan 0.000 0.404 249 K N 2.761 123.137 120.400 -0.040 0.000 2.422 249 K HA 0.392 4.711 4.320 -0.001 0.000 0.251 249 K C -1.269 175.259 176.600 -0.119 0.000 0.933 249 K CA -1.016 55.055 56.287 -0.359 0.000 0.798 249 K CB 1.871 33.652 32.500 -1.198 0.000 1.238 249 K HN 0.331 nan 8.250 nan 0.000 0.428 250 D N 1.311 121.632 120.400 -0.132 0.000 2.344 250 D HA 0.146 4.785 4.640 -0.001 0.000 0.239 250 D C -0.645 175.633 176.300 -0.036 0.000 1.064 250 D CA 0.011 54.019 54.000 0.013 0.000 0.829 250 D CB 1.750 42.562 40.800 0.020 0.000 1.129 250 D HN 0.531 nan 8.370 nan 0.000 0.506 251 S N 1.570 117.331 115.700 0.101 0.000 3.600 251 S HA -0.163 4.307 4.470 -0.001 0.000 0.695 251 S C -1.115 173.508 174.600 0.039 0.000 0.535 251 S CA -0.478 57.780 58.200 0.097 0.000 1.453 251 S CB -0.969 62.246 63.200 0.025 0.000 0.928 251 S HN 0.415 nan 8.310 nan 0.000 1.029 252 W N 3.257 124.559 121.300 0.003 0.000 2.496 252 W HA 0.656 5.316 4.660 -0.001 0.000 0.327 252 W C 0.901 177.423 176.519 0.004 0.000 1.086 252 W CA -0.291 57.057 57.345 0.005 0.000 1.222 252 W CB 1.513 30.977 29.460 0.006 0.000 1.304 252 W HN 0.559 nan 8.180 nan 0.000 0.547 253 T N 0.645 115.324 114.554 0.209 0.000 2.936 253 T HA 0.228 4.577 4.350 -0.001 0.000 0.282 253 T C 1.020 175.809 174.700 0.149 0.000 1.003 253 T CA -0.622 61.558 62.100 0.135 0.000 1.005 253 T CB 1.280 70.190 68.868 0.069 0.000 1.097 253 T HN 0.222 nan 8.240 nan 0.000 0.532 254 V N 2.823 122.795 119.914 0.097 0.000 2.332 254 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 254 V C 2.619 178.765 176.094 0.087 0.000 1.055 254 V CA 2.290 64.639 62.300 0.080 0.000 1.038 254 V CB -0.774 31.080 31.823 0.052 0.000 0.651 254 V HN 0.868 nan 8.190 nan 0.000 0.450 255 N N -0.098 118.648 118.700 0.077 0.000 2.166 255 N HA -0.218 4.521 4.740 -0.001 0.000 0.186 255 N C 1.488 177.059 175.510 0.102 0.000 1.019 255 N CA 1.658 54.751 53.050 0.071 0.000 0.856 255 N CB -0.060 38.454 38.487 0.045 0.000 0.993 255 N HN 0.485 nan 8.380 nan 0.000 0.426 256 D N 0.895 121.378 120.400 0.138 0.000 2.117 256 D HA -0.102 4.537 4.640 -0.001 0.000 0.197 256 D C 2.030 178.532 176.300 0.337 0.000 0.987 256 D CA 0.806 54.930 54.000 0.207 0.000 0.829 256 D CB -0.180 40.743 40.800 0.205 0.000 0.961 256 D HN 0.459 nan 8.370 nan 0.000 0.460 257 I N 0.668 121.416 120.570 0.297 0.000 2.353 257 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 257 I C 2.450 178.638 176.117 0.118 0.000 1.119 257 I CA 0.737 62.146 61.300 0.182 0.000 1.417 257 I CB -0.250 37.786 38.000 0.060 0.000 1.078 257 I HN -0.070 nan 8.210 nan 0.000 0.421 258 Q N 1.108 120.973 119.800 0.108 0.000 2.050 258 Q HA -0.227 4.112 4.340 -0.001 0.000 0.202 258 Q C 2.200 178.269 176.000 0.115 0.000 0.980 258 Q CA 1.544 57.401 55.803 0.090 0.000 0.840 258 Q CB -0.108 28.674 28.738 0.074 0.000 0.898 258 Q HN 0.454 nan 8.270 nan 0.000 0.424 259 K N 0.342 120.820 120.400 0.129 0.000 2.147 259 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 259 K C 2.039 178.750 176.600 0.185 0.000 1.049 259 K CA 0.684 57.058 56.287 0.144 0.000 0.936 259 K CB -0.068 32.501 32.500 0.115 0.000 0.722 259 K HN 0.189 nan 8.250 nan 0.000 0.446 260 L N 1.258 122.599 121.223 0.197 0.000 2.072 260 L HA -0.100 4.239 4.340 -0.001 0.000 0.205 260 L C 2.261 179.203 176.870 0.121 0.000 1.079 260 L CA 1.520 56.478 54.840 0.198 0.000 0.752 260 L CB -0.474 41.742 42.059 0.261 0.000 0.906 260 L HN 0.066 nan 8.230 nan 0.000 0.436 261 V N -2.427 117.539 119.914 0.086 0.000 2.515 261 V HA -0.004 4.115 4.120 -0.001 0.000 0.250 261 V C 2.459 178.593 176.094 0.067 0.000 1.058 261 V CA 1.418 63.745 62.300 0.046 0.000 1.064 261 V CB -1.773 30.063 31.823 0.023 0.000 0.675 261 V HN 0.398 nan 8.190 nan 0.000 0.461 262 G N -0.090 108.790 108.800 0.133 0.000 2.408 262 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.217 262 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.217 262 G C 1.628 176.651 174.900 0.205 0.000 1.150 262 G CA 0.906 46.134 45.100 0.213 0.000 0.776 262 G HN 0.558 nan 8.290 nan 0.000 0.542 263 K N -0.247 120.289 120.400 0.226 0.000 2.097 263 K HA 0.145 4.464 4.320 -0.001 0.000 0.205 263 K C 2.447 179.003 176.600 -0.074 0.000 1.050 263 K CA 0.545 56.884 56.287 0.087 0.000 0.938 263 K CB -0.193 32.460 32.500 0.255 0.000 0.718 263 K HN 0.302 nan 8.250 nan 0.000 0.442 264 L N 1.291 122.505 121.223 -0.015 0.000 2.109 264 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 264 L C 2.504 179.306 176.870 -0.113 0.000 1.086 264 L CA 1.106 55.916 54.840 -0.049 0.000 0.760 264 L CB -0.618 41.425 42.059 -0.027 0.000 0.910 264 L HN 0.421 nan 8.230 nan 0.000 0.437 265 N N -0.077 118.559 118.700 -0.107 0.000 2.069 265 N HA -0.298 4.442 4.740 -0.001 0.000 0.191 265 N C 1.943 177.309 175.510 -0.240 0.000 1.031 265 N CA 1.924 54.894 53.050 -0.133 0.000 0.852 265 N CB -0.260 38.190 38.487 -0.061 0.000 1.018 265 N HN 0.452 nan 8.380 nan 0.000 0.423 266 W N 1.539 122.480 121.300 -0.598 0.000 2.436 266 W HA 0.188 4.848 4.660 -0.001 0.000 0.284 266 W C 2.415 178.554 176.519 -0.634 0.000 1.225 266 W CA 1.490 58.349 57.345 -0.812 0.000 1.271 266 W CB -0.275 28.174 29.460 -1.685 0.000 1.114 266 W HN 0.195 nan 8.180 nan 0.000 0.559 267 A N 0.238 122.800 122.820 -0.430 0.000 1.972 267 A HA -0.227 4.093 4.320 -0.001 0.000 0.219 267 A C 2.074 179.420 177.584 -0.396 0.000 1.169 267 A CA 2.304 54.108 52.037 -0.388 0.000 0.635 267 A CB -1.379 17.587 19.000 -0.057 0.000 0.810 267 A HN 0.385 nan 8.150 nan 0.000 0.446 268 S N -0.780 114.703 115.700 -0.362 0.000 2.481 268 S HA -0.148 4.321 4.470 -0.001 0.000 0.231 268 S C 1.752 176.092 174.600 -0.433 0.000 0.996 268 S CA 1.073 59.097 58.200 -0.293 0.000 0.942 268 S CB -0.377 62.694 63.200 -0.214 0.000 0.768 268 S HN 0.687 nan 8.310 nan 0.000 0.520 269 Q N 0.627 119.997 119.800 -0.717 0.000 2.230 269 Q HA 0.082 4.422 4.340 -0.001 0.000 0.202 269 Q C 2.205 177.646 176.000 -0.930 0.000 0.963 269 Q CA 1.546 56.781 55.803 -0.947 0.000 0.866 269 Q CB -0.335 27.478 28.738 -1.541 0.000 0.931 269 Q HN 0.948 nan 8.270 nan 0.000 0.452 270 I N -4.402 115.628 120.570 -0.900 0.000 3.172 270 I HA 0.070 4.239 4.170 -0.001 0.000 0.278 270 I C 0.054 175.834 176.117 -0.561 0.000 1.174 270 I CA 0.006 60.873 61.300 -0.721 0.000 1.445 270 I CB 0.248 37.749 38.000 -0.833 0.000 1.175 270 I HN -0.164 nan 8.210 nan 0.000 0.447 271 Y N 3.563 123.680 120.300 -0.305 0.000 2.341 271 Y HA 0.475 5.024 4.550 -0.001 0.000 0.340 271 Y C -2.316 173.482 175.900 -0.170 0.000 0.997 271 Y CA -2.749 55.238 58.100 -0.188 0.000 1.149 271 Y CB 0.702 39.067 38.460 -0.157 0.000 1.171 271 Y HN -0.021 nan 8.280 nan 0.000 0.494 272 P HA 0.215 nan 4.420 nan 0.000 0.277 272 P C 0.367 177.669 177.300 0.003 0.000 1.354 272 P CA 0.156 63.251 63.100 -0.008 0.000 0.891 272 P CB 0.530 32.230 31.700 0.000 0.000 1.058 273 G N 3.269 112.052 108.800 -0.027 0.000 2.189 273 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.113 273 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.113 273 G C -0.389 174.485 174.900 -0.044 0.000 1.038 273 G CA -0.693 44.388 45.100 -0.031 0.000 0.704 273 G HN 0.364 nan 8.290 nan 0.000 0.490 274 I N 1.092 121.628 120.570 -0.056 0.000 2.325 274 I HA 0.441 4.610 4.170 -0.001 0.000 0.291 274 I C 0.188 176.263 176.117 -0.070 0.000 1.019 274 I CA -0.521 60.739 61.300 -0.066 0.000 1.302 274 I CB 1.292 39.250 38.000 -0.070 0.000 1.401 274 I HN -0.056 nan 8.210 nan 0.000 0.485 275 K N 4.773 125.135 120.400 -0.063 0.000 2.203 275 K HA 0.490 4.809 4.320 -0.001 0.000 0.251 275 K C 0.057 176.621 176.600 -0.060 0.000 0.944 275 K CA -0.498 55.754 56.287 -0.059 0.000 0.829 275 K CB 3.141 35.610 32.500 -0.052 0.000 1.125 275 K HN 0.349 nan 8.250 nan 0.000 0.430 276 V N 2.560 122.440 119.914 -0.057 0.000 3.440 276 V HA 0.053 4.172 4.120 -0.001 0.000 0.301 276 V C 1.419 177.481 176.094 -0.052 0.000 1.555 276 V CA 0.186 62.452 62.300 -0.056 0.000 1.095 276 V CB 0.311 32.103 31.823 -0.052 0.000 0.936 276 V HN 0.671 nan 8.190 nan 0.000 0.452 277 R N 0.418 120.888 120.500 -0.049 0.000 2.105 277 R HA -0.097 4.242 4.340 -0.001 0.000 0.239 277 R C 2.127 178.399 176.300 -0.046 0.000 1.135 277 R CA 2.090 58.164 56.100 -0.043 0.000 0.967 277 R CB -0.069 30.207 30.300 -0.039 0.000 0.861 277 R HN 0.512 nan 8.270 nan 0.000 0.442 278 Q N -0.481 119.286 119.800 -0.055 0.000 2.172 278 Q HA -0.061 4.278 4.340 -0.001 0.000 0.200 278 Q C 1.808 177.762 176.000 -0.076 0.000 0.964 278 Q CA 0.717 56.483 55.803 -0.061 0.000 0.855 278 Q CB -0.067 28.633 28.738 -0.065 0.000 0.918 278 Q HN 0.287 nan 8.270 nan 0.000 0.444 279 L N 0.060 121.231 121.223 -0.087 0.000 2.141 279 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 279 L C 2.297 179.121 176.870 -0.078 0.000 1.094 279 L CA 1.089 55.863 54.840 -0.109 0.000 0.763 279 L CB -1.215 40.772 42.059 -0.119 0.000 0.908 279 L HN 0.273 nan 8.230 nan 0.000 0.437 280 C N -0.614 118.653 119.300 -0.054 0.000 2.448 280 C HA -0.089 4.370 4.460 -0.001 0.000 0.280 280 C C 2.578 177.549 174.990 -0.032 0.000 1.398 280 C CA 0.052 59.050 59.018 -0.035 0.000 1.774 280 C CB -0.599 27.126 27.740 -0.026 0.000 1.888 280 C HN 0.456 nan 8.230 nan 0.000 0.519 281 K N 1.003 121.380 120.400 -0.039 0.000 2.209 281 K HA -0.066 4.253 4.320 -0.001 0.000 0.204 281 K C 1.631 178.211 176.600 -0.033 0.000 1.048 281 K CA 1.043 57.310 56.287 -0.033 0.000 0.940 281 K CB -0.214 32.264 32.500 -0.036 0.000 0.729 281 K HN 0.514 nan 8.250 nan 0.000 0.451 282 L N 0.614 121.810 121.223 -0.044 0.000 2.141 282 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 282 L C 0.837 177.694 176.870 -0.021 0.000 1.094 282 L CA 0.713 55.529 54.840 -0.040 0.000 0.763 282 L CB -0.159 41.860 42.059 -0.066 0.000 0.908 282 L HN 0.092 nan 8.230 nan 0.000 0.437 283 L N 1.027 122.239 121.223 -0.017 0.000 2.407 283 L HA 0.326 4.665 4.340 -0.001 0.000 0.261 283 L C -0.250 176.618 176.870 -0.003 0.000 1.108 283 L CA 0.053 54.891 54.840 -0.003 0.000 0.995 283 L CB 0.066 42.127 42.059 0.003 0.000 1.349 283 L HN 0.072 nan 8.230 nan 0.000 0.423 284 R N 1.688 122.186 120.500 -0.003 0.000 2.532 284 R HA 0.742 5.081 4.340 -0.001 0.000 0.297 284 R C -0.035 176.266 176.300 0.001 0.000 0.984 284 R CA -0.597 55.502 56.100 -0.002 0.000 0.884 284 R CB 2.252 32.548 30.300 -0.006 0.000 1.182 284 R HN 0.582 nan 8.270 nan 0.000 0.442 285 G N 0.968 109.770 108.800 0.003 0.000 2.707 285 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.686 285 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.686 285 G C -0.348 174.556 174.900 0.007 0.000 1.315 285 G CA -0.493 44.609 45.100 0.004 0.000 0.832 285 G HN 0.604 nan 8.290 nan 0.000 0.573 286 T N -0.702 113.856 114.554 0.008 0.000 2.863 286 T HA 0.600 4.949 4.350 -0.001 0.000 0.299 286 T C 0.255 174.961 174.700 0.011 0.000 0.973 286 T CA -0.093 62.013 62.100 0.010 0.000 0.994 286 T CB 0.542 69.415 68.868 0.009 0.000 0.961 286 T HN 0.644 nan 8.240 nan 0.000 0.552 287 K N 2.171 122.579 120.400 0.013 0.000 2.156 287 K HA 0.687 5.006 4.320 -0.001 0.000 0.250 287 K C 0.224 176.834 176.600 0.017 0.000 0.955 287 K CA -1.015 55.281 56.287 0.015 0.000 0.855 287 K CB 1.976 34.486 32.500 0.016 0.000 1.101 287 K HN 0.735 nan 8.250 nan 0.000 0.434 288 A N 2.474 125.304 122.820 0.017 0.000 2.462 288 A HA 0.112 4.431 4.320 -0.001 0.000 0.243 288 A C 1.216 178.813 177.584 0.022 0.000 1.076 288 A CA -0.130 51.917 52.037 0.017 0.000 0.773 288 A CB -0.017 18.992 19.000 0.015 0.000 1.010 288 A HN 0.820 nan 8.150 nan 0.000 0.493 289 L N 1.626 122.863 121.223 0.022 0.000 2.141 289 L HA -0.126 4.213 4.340 -0.001 0.000 0.209 289 L C 2.542 179.430 176.870 0.030 0.000 1.094 289 L CA 1.843 56.700 54.840 0.028 0.000 0.763 289 L CB -0.660 41.413 42.059 0.024 0.000 0.908 289 L HN 0.957 nan 8.230 nan 0.000 0.437 290 T N -3.726 110.842 114.554 0.023 0.000 3.148 290 T HA -0.052 4.297 4.350 -0.001 0.000 0.253 290 T C 0.724 175.438 174.700 0.025 0.000 1.134 290 T CA -0.189 61.923 62.100 0.021 0.000 1.051 290 T CB -0.210 68.666 68.868 0.013 0.000 0.959 290 T HN 0.242 nan 8.240 nan 0.000 0.525 291 E N 1.932 122.148 120.200 0.028 0.000 2.265 291 E HA 0.249 4.598 4.350 -0.001 0.000 0.272 291 E C -0.766 175.859 176.600 0.042 0.000 1.067 291 E CA -0.431 55.987 56.400 0.030 0.000 0.900 291 E CB 0.595 30.311 29.700 0.026 0.000 1.017 291 E HN 0.152 nan 8.360 nan 0.000 0.431 292 V N 7.411 127.351 119.914 0.042 0.000 2.470 292 V HA 0.131 4.250 4.120 -0.001 0.000 0.276 292 V C 0.453 176.582 176.094 0.059 0.000 1.040 292 V CA -0.041 62.294 62.300 0.058 0.000 1.008 292 V CB -0.063 31.790 31.823 0.049 0.000 0.990 292 V HN 0.527 nan 8.190 nan 0.000 0.477 293 I N 4.669 125.285 120.570 0.077 0.000 2.433 293 I HA 0.722 4.891 4.170 -0.001 0.000 0.292 293 I C -2.471 173.687 176.117 0.068 0.000 1.001 293 I CA -2.490 58.844 61.300 0.057 0.000 1.119 293 I CB 2.289 40.312 38.000 0.037 0.000 1.289 293 I HN 0.374 nan 8.210 nan 0.000 0.438 294 P HA 0.267 nan 4.420 nan 0.000 0.276 294 P C -0.670 176.630 177.300 0.000 0.000 1.230 294 P CA -0.291 62.835 63.100 0.043 0.000 0.776 294 P CB 1.350 33.069 31.700 0.032 0.000 0.888 295 L N 2.528 123.735 121.223 -0.026 0.000 2.464 295 L HA 0.170 4.509 4.340 -0.001 0.000 0.264 295 L C 2.043 178.875 176.870 -0.063 0.000 1.199 295 L CA 0.576 55.356 54.840 -0.099 0.000 0.818 295 L CB 0.072 42.012 42.059 -0.199 0.000 1.102 295 L HN 0.578 nan 8.230 nan 0.000 0.473 296 T N -1.080 113.429 114.554 -0.076 0.000 5.323 296 T HA 0.146 4.495 4.350 -0.001 0.000 0.341 296 T C 0.746 175.415 174.700 -0.053 0.000 0.998 296 T CA 0.509 62.577 62.100 -0.054 0.000 1.043 296 T CB 0.116 68.951 68.868 -0.054 0.000 1.660 296 T HN 0.535 nan 8.240 nan 0.000 0.395 297 E N -1.122 119.048 120.200 -0.050 0.000 2.642 297 E HA 0.202 4.551 4.350 -0.001 0.000 0.206 297 E C 1.433 178.005 176.600 -0.047 0.000 0.939 297 E CA -0.044 56.330 56.400 -0.045 0.000 1.372 297 E CB 0.163 29.846 29.700 -0.028 0.000 1.334 297 E HN 0.578 nan 8.360 nan 0.000 0.709 298 E N -0.013 120.157 120.200 -0.050 0.000 2.274 298 E HA 0.036 4.386 4.350 -0.001 0.000 0.194 298 E C 1.641 178.205 176.600 -0.060 0.000 0.996 298 E CA 1.054 57.425 56.400 -0.048 0.000 0.840 298 E CB 0.056 29.730 29.700 -0.044 0.000 0.772 298 E HN 0.304 nan 8.360 nan 0.000 0.491 299 A N 0.465 123.237 122.820 -0.080 0.000 2.072 299 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 299 A C 1.718 179.246 177.584 -0.093 0.000 1.156 299 A CA 0.708 52.685 52.037 -0.100 0.000 0.701 299 A CB -0.082 18.831 19.000 -0.146 0.000 0.816 299 A HN 0.037 nan 8.150 nan 0.000 0.458 300 E N -0.087 120.067 120.200 -0.077 0.000 2.204 300 E HA -0.044 4.305 4.350 -0.001 0.000 0.194 300 E C 1.717 178.291 176.600 -0.044 0.000 0.989 300 E CA 0.489 56.855 56.400 -0.056 0.000 0.824 300 E CB -0.290 29.386 29.700 -0.040 0.000 0.756 300 E HN 0.638 nan 8.360 nan 0.000 0.477 301 L N 0.374 121.571 121.223 -0.044 0.000 2.093 301 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 301 L C 2.104 178.948 176.870 -0.044 0.000 1.085 301 L CA 1.272 56.088 54.840 -0.039 0.000 0.755 301 L CB -0.153 41.884 42.059 -0.036 0.000 0.904 301 L HN 0.181 nan 8.230 nan 0.000 0.435 302 E N -0.109 120.060 120.200 -0.052 0.000 2.006 302 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 302 E C 2.285 178.853 176.600 -0.054 0.000 0.993 302 E CA 1.032 57.398 56.400 -0.056 0.000 0.808 302 E CB -0.224 29.438 29.700 -0.064 0.000 0.764 302 E HN 0.331 nan 8.360 nan 0.000 0.449 303 L N 0.847 122.035 121.223 -0.058 0.000 2.010 303 L HA -0.324 4.015 4.340 -0.001 0.000 0.219 303 L C 2.572 179.426 176.870 -0.026 0.000 1.077 303 L CA 1.647 56.462 54.840 -0.043 0.000 0.773 303 L CB -0.490 41.540 42.059 -0.049 0.000 0.892 303 L HN 0.199 nan 8.230 nan 0.000 0.436 304 A N -0.813 121.991 122.820 -0.026 0.000 1.897 304 A HA -0.184 4.135 4.320 -0.001 0.000 0.215 304 A C 2.108 179.672 177.584 -0.034 0.000 1.181 304 A CA 1.544 53.568 52.037 -0.021 0.000 0.620 304 A CB -0.407 18.583 19.000 -0.017 0.000 0.821 304 A HN 0.480 nan 8.150 nan 0.000 0.443 305 E N -0.288 119.888 120.200 -0.041 0.000 2.427 305 E HA -0.066 4.283 4.350 -0.001 0.000 0.196 305 E C 1.484 178.043 176.600 -0.068 0.000 1.028 305 E CA 0.478 56.848 56.400 -0.050 0.000 0.864 305 E CB -0.183 29.490 29.700 -0.044 0.000 0.813 305 E HN 0.727 nan 8.360 nan 0.000 0.514 306 N N 0.722 119.380 118.700 -0.069 0.000 2.171 306 N HA -0.095 4.645 4.740 -0.001 0.000 0.184 306 N C 1.663 177.101 175.510 -0.119 0.000 1.021 306 N CA 0.570 53.565 53.050 -0.091 0.000 0.854 306 N CB 0.083 38.529 38.487 -0.068 0.000 0.994 306 N HN 0.023 nan 8.380 nan 0.000 0.426 307 R N 1.026 121.478 120.500 -0.081 0.000 2.120 307 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 307 R C 2.031 178.270 176.300 -0.101 0.000 1.123 307 R CA 0.833 56.887 56.100 -0.077 0.000 0.975 307 R CB -0.168 30.112 30.300 -0.033 0.000 0.866 307 R HN 0.415 nan 8.270 nan 0.000 0.446 308 E N 1.432 121.575 120.200 -0.094 0.000 2.051 308 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 308 E C 1.837 178.355 176.600 -0.136 0.000 0.991 308 E CA 1.359 57.704 56.400 -0.091 0.000 0.799 308 E CB 0.003 29.661 29.700 -0.069 0.000 0.748 308 E HN 0.337 nan 8.360 nan 0.000 0.449 309 I N 0.546 121.000 120.570 -0.193 0.000 2.439 309 I HA -0.202 3.967 4.170 -0.001 0.000 0.251 309 I C 2.227 177.999 176.117 -0.576 0.000 1.139 309 I CA 0.222 61.353 61.300 -0.281 0.000 1.438 309 I CB -0.116 37.738 38.000 -0.242 0.000 1.085 309 I HN 0.120 nan 8.210 nan 0.000 0.427 310 L N 1.415 122.275 121.223 -0.606 0.000 2.141 310 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 310 L C 2.481 179.172 176.870 -0.298 0.000 1.094 310 L CA 1.718 56.129 54.840 -0.715 0.000 0.763 310 L CB -0.761 41.090 42.059 -0.346 0.000 0.908 310 L HN 0.343 nan 8.230 nan 0.000 0.437 311 K N -1.493 118.805 120.400 -0.170 0.000 2.365 311 K HA 0.037 4.356 4.320 -0.001 0.000 0.197 311 K C 0.269 176.857 176.600 -0.020 0.000 1.042 311 K CA 0.286 56.542 56.287 -0.052 0.000 0.987 311 K CB 0.145 32.624 32.500 -0.035 0.000 0.779 311 K HN 0.102 nan 8.250 nan 0.000 0.484 312 E N 2.053 122.223 120.200 -0.051 0.000 2.250 312 E HA 0.316 4.665 4.350 -0.001 0.000 0.265 312 E C -2.397 174.253 176.600 0.083 0.000 1.033 312 E CA -2.621 53.782 56.400 0.005 0.000 0.888 312 E CB 0.726 30.413 29.700 -0.021 0.000 1.151 312 E HN 0.022 nan 8.360 nan 0.000 0.412 313 P HA 0.027 nan 4.420 nan 0.000 0.269 313 P C -0.539 176.852 177.300 0.151 0.000 1.215 313 P CA -0.252 62.921 63.100 0.121 0.000 0.780 313 P CB 0.407 32.153 31.700 0.077 0.000 0.898 314 V N 2.507 122.509 119.914 0.146 0.000 2.521 314 V HA 0.013 4.133 4.120 -0.001 0.000 0.286 314 V C 0.641 176.779 176.094 0.074 0.000 1.034 314 V CA 0.013 62.384 62.300 0.119 0.000 1.045 314 V CB -0.601 31.218 31.823 -0.007 0.000 0.974 314 V HN 0.547 nan 8.190 nan 0.000 0.480 315 H N 3.657 122.720 119.070 -0.011 0.000 2.767 315 H HA 0.493 5.048 4.556 -0.001 0.000 0.316 315 H C 1.007 176.296 175.328 -0.064 0.000 1.059 315 H CA 0.344 56.369 56.048 -0.039 0.000 1.461 315 H CB 0.806 30.573 29.762 0.008 0.000 1.475 315 H HN 0.911 nan 8.280 nan 0.000 0.531 316 G N 3.341 111.995 108.800 -0.243 0.000 2.176 316 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.232 316 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.232 316 G C -0.495 174.292 174.900 -0.190 0.000 0.986 316 G CA 0.155 45.112 45.100 -0.239 0.000 0.643 316 G HN 0.659 nan 8.290 nan 0.000 0.522 317 V N 1.253 120.943 119.914 -0.373 0.000 2.347 317 V HA 0.719 4.839 4.120 -0.001 0.000 0.280 317 V C -0.320 175.505 176.094 -0.449 0.000 1.021 317 V CA -0.632 61.514 62.300 -0.257 0.000 0.847 317 V CB 0.694 32.440 31.823 -0.129 0.000 0.990 317 V HN 0.276 nan 8.190 nan 0.000 0.444 318 Y N 2.743 123.092 120.300 0.081 0.000 2.545 318 Y HA 0.468 5.017 4.550 -0.001 0.000 0.348 318 Y C -0.353 175.622 175.900 0.125 0.000 1.002 318 Y CA -1.141 57.033 58.100 0.124 0.000 1.039 318 Y CB 1.747 40.263 38.460 0.093 0.000 1.271 318 Y HN 0.621 nan 8.280 nan 0.000 0.467 319 Y N 2.590 123.027 120.300 0.228 0.000 2.465 319 Y HA 0.184 4.733 4.550 -0.001 0.000 0.331 319 Y C -0.347 175.590 175.900 0.062 0.000 1.102 319 Y CA -0.429 57.718 58.100 0.079 0.000 1.358 319 Y CB 0.430 38.976 38.460 0.143 0.000 1.213 319 Y HN 0.546 nan 8.280 nan 0.000 0.525 320 D N 9.094 129.132 120.400 -0.602 0.000 2.392 320 D HA 0.264 4.903 4.640 -0.001 0.000 0.228 320 D C -1.998 173.727 176.300 -0.957 0.000 1.074 320 D CA -2.687 50.970 54.000 -0.570 0.000 0.838 320 D CB 1.704 42.339 40.800 -0.275 0.000 1.067 320 D HN 0.374 nan 8.370 nan 0.000 0.511 321 P HA -0.110 nan 4.420 nan 0.000 0.225 321 P C 0.859 178.019 177.300 -0.232 0.000 1.148 321 P CA 0.620 63.415 63.100 -0.509 0.000 0.779 321 P CB 0.155 31.772 31.700 -0.138 0.000 0.780 322 S N -2.317 113.251 115.700 -0.220 0.000 2.593 322 S HA 0.130 4.600 4.470 -0.001 0.000 0.217 322 S C 0.805 175.332 174.600 -0.123 0.000 0.966 322 S CA -0.145 57.977 58.200 -0.129 0.000 0.914 322 S CB -0.340 62.797 63.200 -0.105 0.000 0.776 322 S HN 0.050 nan 8.310 nan 0.000 0.523 323 K N 1.471 121.767 120.400 -0.173 0.000 2.259 323 K HA 0.383 4.702 4.320 -0.001 0.000 0.249 323 K C -1.246 175.284 176.600 -0.115 0.000 0.942 323 K CA -0.799 55.407 56.287 -0.135 0.000 0.816 323 K CB 1.065 33.478 32.500 -0.145 0.000 1.155 323 K HN 0.134 nan 8.250 nan 0.000 0.428 324 D N 1.859 122.205 120.400 -0.091 0.000 2.399 324 D HA 0.113 4.752 4.640 -0.001 0.000 0.241 324 D C -0.007 176.197 176.300 -0.160 0.000 1.133 324 D CA 0.143 54.085 54.000 -0.097 0.000 0.890 324 D CB 0.755 41.502 40.800 -0.089 0.000 1.201 324 D HN 0.196 nan 8.370 nan 0.000 0.432 325 L N 2.061 123.160 121.223 -0.207 0.000 2.312 325 L HA 0.422 4.762 4.340 -0.001 0.000 0.281 325 L C 0.159 176.783 176.870 -0.411 0.000 1.070 325 L CA -0.515 54.119 54.840 -0.344 0.000 0.805 325 L CB 0.843 42.653 42.059 -0.414 0.000 1.174 325 L HN 0.143 nan 8.230 nan 0.000 0.434 326 I N 2.515 122.746 120.570 -0.566 0.000 2.433 326 I HA 0.585 4.754 4.170 -0.001 0.000 0.292 326 I C -0.193 175.457 176.117 -0.779 0.000 1.001 326 I CA -0.433 60.458 61.300 -0.682 0.000 1.119 326 I CB 2.030 39.548 38.000 -0.802 0.000 1.289 326 I HN 0.610 nan 8.210 nan 0.000 0.438 327 A N 5.640 128.063 122.820 -0.663 0.000 2.318 327 A HA 0.653 4.972 4.320 -0.001 0.000 0.317 327 A C -0.688 176.756 177.584 -0.234 0.000 1.159 327 A CA -0.516 51.212 52.037 -0.517 0.000 0.799 327 A CB 0.801 19.284 19.000 -0.862 0.000 1.194 327 A HN 0.734 nan 8.150 nan 0.000 0.479 328 E N 1.476 121.654 120.200 -0.037 0.000 2.191 328 E HA 0.620 4.969 4.350 -0.001 0.000 0.274 328 E C -1.185 175.513 176.600 0.163 0.000 0.948 328 E CA -0.392 56.066 56.400 0.096 0.000 0.802 328 E CB 2.041 31.851 29.700 0.183 0.000 1.137 328 E HN 0.626 nan 8.360 nan 0.000 0.397 329 I N 2.404 123.086 120.570 0.187 0.000 2.498 329 I HA 0.212 4.381 4.170 -0.001 0.000 0.290 329 I C -0.912 175.360 176.117 0.260 0.000 1.032 329 I CA -0.836 60.620 61.300 0.260 0.000 1.073 329 I CB 1.914 40.072 38.000 0.264 0.000 1.251 329 I HN 0.323 nan 8.210 nan 0.000 0.426 330 Q N 4.727 124.688 119.800 0.268 0.000 2.337 330 Q HA 0.397 4.737 4.340 -0.001 0.000 0.266 330 Q C -0.682 175.395 176.000 0.129 0.000 1.023 330 Q CA -0.790 55.120 55.803 0.179 0.000 0.829 330 Q CB 2.312 31.114 28.738 0.107 0.000 1.306 330 Q HN 0.326 nan 8.270 nan 0.000 0.449 331 K N 1.919 122.260 120.400 -0.100 0.000 2.349 331 K HA 0.066 4.386 4.320 -0.001 0.000 0.288 331 K C -0.006 176.322 176.600 -0.453 0.000 1.058 331 K CA 0.071 55.934 56.287 -0.706 0.000 0.953 331 K CB 0.633 32.698 32.500 -0.724 0.000 0.997 331 K HN 0.579 nan 8.250 nan 0.000 0.477 332 Q N 2.385 121.884 119.800 -0.503 0.000 2.281 332 Q HA 0.148 4.487 4.340 -0.001 0.000 0.215 332 Q C 0.491 176.338 176.000 -0.255 0.000 0.867 332 Q CA 0.510 56.152 55.803 -0.268 0.000 0.940 332 Q CB 1.130 29.778 28.738 -0.149 0.000 1.111 332 Q HN 1.018 nan 8.270 nan 0.000 0.513 333 G N 1.506 110.093 108.800 -0.355 0.000 2.746 333 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.685 333 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.685 333 G C -0.425 174.372 174.900 -0.172 0.000 1.350 333 G CA -0.180 44.778 45.100 -0.236 0.000 0.837 333 G HN 0.228 nan 8.290 nan 0.000 0.564 334 Q N -2.004 117.731 119.800 -0.108 0.000 2.481 334 Q HA -0.032 4.307 4.340 -0.001 0.000 0.258 334 Q C 2.029 178.006 176.000 -0.037 0.000 0.961 334 Q CA 2.767 58.534 55.803 -0.061 0.000 1.121 334 Q CB -1.788 26.920 28.738 -0.050 0.000 1.503 334 Q HN 2.851 nan 8.270 nan 0.000 0.544 335 G N -1.159 107.619 108.800 -0.037 0.000 2.143 335 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.248 335 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.248 335 G C -0.153 174.823 174.900 0.127 0.000 0.991 335 G CA 0.375 45.526 45.100 0.085 0.000 0.689 335 G HN 0.385 nan 8.290 nan 0.000 0.522 336 Q N -1.458 118.304 119.800 -0.063 0.000 2.309 336 Q HA 0.685 5.024 4.340 -0.001 0.000 0.264 336 Q C -0.897 175.006 176.000 -0.161 0.000 1.008 336 Q CA -0.742 55.069 55.803 0.013 0.000 0.853 336 Q CB 1.362 30.089 28.738 -0.018 0.000 1.314 336 Q HN 0.361 nan 8.270 nan 0.000 0.448 337 W N 0.769 122.153 121.300 0.140 0.000 2.957 337 W HA 0.394 5.053 4.660 -0.001 0.000 0.336 337 W C -0.592 176.042 176.519 0.192 0.000 1.087 337 W CA -0.631 56.819 57.345 0.175 0.000 1.235 337 W CB 1.714 31.316 29.460 0.238 0.000 1.399 337 W HN 0.484 nan 8.180 nan 0.000 0.480 338 T N -0.022 114.727 114.554 0.324 0.000 2.895 338 T HA 0.808 5.157 4.350 -0.001 0.000 0.283 338 T C -1.063 173.774 174.700 0.228 0.000 1.014 338 T CA -0.608 61.606 62.100 0.190 0.000 1.037 338 T CB 1.559 70.482 68.868 0.091 0.000 1.006 338 T HN 0.422 nan 8.240 nan 0.000 0.468 339 Y N -0.467 119.858 120.300 0.042 0.000 2.562 339 Y HA 0.799 5.348 4.550 -0.001 0.000 0.345 339 Y C -1.371 174.480 175.900 -0.082 0.000 1.045 339 Y CA -1.447 56.658 58.100 0.009 0.000 1.028 339 Y CB 1.554 40.061 38.460 0.079 0.000 1.297 339 Y HN 0.594 nan 8.280 nan 0.000 0.463 340 Q N 2.736 122.588 119.800 0.086 0.000 2.359 340 Q HA 0.683 5.022 4.340 -0.001 0.000 0.274 340 Q C -1.556 174.527 176.000 0.137 0.000 1.074 340 Q CA -0.582 55.251 55.803 0.051 0.000 0.810 340 Q CB 3.259 31.994 28.738 -0.004 0.000 1.342 340 Q HN 0.776 nan 8.270 nan 0.000 0.427 341 I N 3.229 123.877 120.570 0.129 0.000 2.389 341 I HA 0.569 4.738 4.170 -0.001 0.000 0.288 341 I C -1.020 175.088 176.117 -0.016 0.000 0.999 341 I CA -0.973 60.299 61.300 -0.046 0.000 1.129 341 I CB 0.659 38.655 38.000 -0.006 0.000 1.288 341 I HN 0.657 nan 8.210 nan 0.000 0.444 342 Y N 2.981 123.200 120.300 -0.136 0.000 2.689 342 Y HA 0.546 5.096 4.550 -0.001 0.000 0.333 342 Y C -0.107 175.694 175.900 -0.165 0.000 1.190 342 Y CA -0.862 57.163 58.100 -0.125 0.000 1.063 342 Y CB 1.197 39.620 38.460 -0.062 0.000 1.294 342 Y HN 0.418 nan 8.280 nan 0.000 0.466 343 Q N -0.441 119.421 119.800 0.104 0.000 2.532 343 Q HA 0.234 4.574 4.340 -0.001 0.000 0.247 343 Q C -0.669 175.420 176.000 0.149 0.000 0.872 343 Q CA 0.121 55.933 55.803 0.014 0.000 0.963 343 Q CB 0.984 29.680 28.738 -0.069 0.000 1.159 343 Q HN 0.563 nan 8.270 nan 0.000 0.598 344 E N 1.748 122.042 120.200 0.157 0.000 2.171 344 E HA 0.342 4.691 4.350 -0.001 0.000 0.271 344 E C -2.570 173.993 176.600 -0.062 0.000 0.916 344 E CA -2.376 54.065 56.400 0.068 0.000 0.774 344 E CB 1.512 31.215 29.700 0.005 0.000 1.128 344 E HN -0.037 nan 8.360 nan 0.000 0.403 345 P HA 0.001 nan 4.420 nan 0.000 0.264 345 P C -0.031 176.945 177.300 -0.540 0.000 1.183 345 P CA 0.586 63.199 63.100 -0.813 0.000 0.763 345 P CB 0.115 31.408 31.700 -0.678 0.000 0.807 346 F N -1.086 118.594 119.950 -0.451 0.000 2.504 346 F HA -0.266 4.261 4.527 -0.001 0.000 0.597 346 F C 0.774 176.417 175.800 -0.262 0.000 0.505 346 F CA 0.661 58.473 58.000 -0.314 0.000 1.106 346 F CB -1.131 37.692 39.000 -0.295 0.000 1.874 346 F HN 0.269 nan 8.300 nan 0.000 0.260 347 K N 2.248 122.630 120.400 -0.030 0.000 2.307 347 K HA 0.190 4.509 4.320 -0.001 0.000 0.240 347 K C -0.472 176.150 176.600 0.038 0.000 1.214 347 K CA -0.109 56.168 56.287 -0.018 0.000 1.149 347 K CB -0.148 32.348 32.500 -0.008 0.000 1.668 347 K HN 0.073 nan 8.250 nan 0.000 0.314 348 N N 2.343 121.063 118.700 0.034 0.000 2.438 348 N HA -0.049 4.690 4.740 -0.001 0.000 0.267 348 N C 0.642 176.214 175.510 0.103 0.000 1.222 348 N CA -0.028 53.087 53.050 0.108 0.000 0.930 348 N CB 0.709 39.259 38.487 0.104 0.000 1.083 348 N HN 0.177 nan 8.380 nan 0.000 0.476 349 L N 2.171 123.475 121.223 0.135 0.000 2.131 349 L HA 0.098 4.437 4.340 -0.001 0.000 0.206 349 L C 0.884 177.933 176.870 0.298 0.000 1.087 349 L CA 1.542 56.503 54.840 0.202 0.000 0.767 349 L CB -0.499 41.636 42.059 0.128 0.000 0.917 349 L HN 0.580 nan 8.230 nan 0.000 0.441 350 K N -1.376 119.188 120.400 0.273 0.000 2.542 350 K HA 0.453 4.772 4.320 -0.001 0.000 0.259 350 K C -1.098 175.584 176.600 0.138 0.000 0.932 350 K CA -0.402 56.034 56.287 0.250 0.000 0.820 350 K CB 1.756 34.481 32.500 0.375 0.000 1.345 350 K HN 0.005 nan 8.250 nan 0.000 0.432 351 T N -0.512 114.061 114.554 0.032 0.000 2.916 351 T HA 0.925 5.274 4.350 -0.001 0.000 0.292 351 T C 0.007 174.478 174.700 -0.382 0.000 1.055 351 T CA -0.408 61.587 62.100 -0.174 0.000 1.009 351 T CB 1.951 70.789 68.868 -0.049 0.000 1.118 351 T HN 0.779 nan 8.240 nan 0.000 0.497 352 G N 0.553 108.837 108.800 -0.861 0.000 2.490 352 G HA2 0.660 4.619 3.960 -0.001 0.000 0.308 352 G HA3 0.660 4.619 3.960 -0.001 0.000 0.308 352 G C -2.051 172.491 174.900 -0.597 0.000 1.286 352 G CA -0.988 43.657 45.100 -0.758 0.000 0.825 352 G HN 1.027 nan 8.290 nan 0.000 0.479 353 K N -1.574 118.777 120.400 -0.083 0.000 2.512 353 K HA 0.734 5.053 4.320 -0.001 0.000 0.263 353 K C -2.104 174.756 176.600 0.434 0.000 0.966 353 K CA -1.087 55.316 56.287 0.193 0.000 0.851 353 K CB 2.766 35.339 32.500 0.123 0.000 1.395 353 K HN 0.660 nan 8.250 nan 0.000 0.440 354 Y N 0.710 121.206 120.300 0.327 0.000 2.391 354 Y HA 0.660 5.209 4.550 -0.001 0.000 0.341 354 Y C -1.660 174.400 175.900 0.267 0.000 0.965 354 Y CA -0.515 57.738 58.100 0.255 0.000 1.067 354 Y CB 2.244 40.813 38.460 0.182 0.000 1.199 354 Y HN 0.952 nan 8.280 nan 0.000 0.450 355 A N 6.362 128.853 122.820 -0.548 0.000 2.435 355 A HA 0.714 5.033 4.320 -0.001 0.000 0.304 355 A C -0.933 176.308 177.584 -0.571 0.000 1.064 355 A CA -1.150 50.676 52.037 -0.352 0.000 0.727 355 A CB 1.210 20.131 19.000 -0.132 0.000 1.284 355 A HN 0.972 nan 8.150 nan 0.000 0.415 362 T N 1.983 116.445 114.554 -0.153 0.000 2.812 362 T HA 0.416 4.765 4.350 -0.001 0.000 0.282 362 T C 0.381 175.012 174.700 -0.115 0.000 0.990 362 T CA -0.731 61.246 62.100 -0.204 0.000 0.960 362 T CB 1.859 70.640 68.868 -0.145 0.000 0.948 362 T HN 0.631 nan 8.240 nan 0.000 0.438 363 N N 1.016 119.611 118.700 -0.176 0.000 2.476 363 N HA 0.371 5.111 4.740 -0.001 0.000 0.276 363 N C 0.301 175.770 175.510 -0.069 0.000 1.204 363 N CA -0.792 52.183 53.050 -0.126 0.000 0.974 363 N CB 0.615 38.988 38.487 -0.190 0.000 1.204 363 N HN 0.170 nan 8.380 nan 0.000 0.543 364 D N -0.344 120.072 120.400 0.026 0.000 2.116 364 D HA -0.137 4.502 4.640 -0.001 0.000 0.193 364 D C 1.722 178.078 176.300 0.094 0.000 0.998 364 D CA 1.161 55.286 54.000 0.207 0.000 0.836 364 D CB -0.308 40.618 40.800 0.209 0.000 0.951 364 D HN 0.361 nan 8.370 nan 0.000 0.449 365 V N 0.641 120.533 119.914 -0.036 0.000 2.307 365 V HA -0.204 3.915 4.120 -0.001 0.000 0.245 365 V C 2.409 178.381 176.094 -0.205 0.000 1.045 365 V CA 1.574 63.858 62.300 -0.026 0.000 1.024 365 V CB -0.449 31.382 31.823 0.013 0.000 0.651 365 V HN 0.174 nan 8.190 nan 0.000 0.449 366 K N -0.024 120.038 120.400 -0.564 0.000 2.032 366 K HA -0.270 4.050 4.320 -0.001 0.000 0.209 366 K C 2.258 178.616 176.600 -0.404 0.000 1.048 366 K CA 1.932 57.696 56.287 -0.871 0.000 0.927 366 K CB -0.160 31.642 32.500 -1.162 0.000 0.712 366 K HN 0.514 nan 8.250 nan 0.000 0.441 367 Q N 0.231 119.868 119.800 -0.270 0.000 2.084 367 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 367 Q C 2.132 177.774 176.000 -0.597 0.000 0.978 367 Q CA 1.433 57.109 55.803 -0.210 0.000 0.844 367 Q CB -0.126 28.663 28.738 0.085 0.000 0.898 367 Q HN 0.264 nan 8.270 nan 0.000 0.426 368 L N 0.647 121.459 121.223 -0.685 0.000 2.056 368 L HA -0.166 4.174 4.340 -0.001 0.000 0.207 368 L C 2.448 179.149 176.870 -0.282 0.000 1.078 368 L CA 2.413 56.820 54.840 -0.722 0.000 0.749 368 L CB -1.023 40.758 42.059 -0.462 0.000 0.901 368 L HN 0.367 nan 8.230 nan 0.000 0.433 369 T N -3.404 111.137 114.554 -0.020 0.000 2.708 369 T HA -0.221 4.128 4.350 -0.001 0.000 0.266 369 T C 1.711 176.333 174.700 -0.131 0.000 1.037 369 T CA 1.565 63.765 62.100 0.166 0.000 1.146 369 T CB -0.678 68.323 68.868 0.221 0.000 0.865 369 T HN 0.509 nan 8.240 nan 0.000 0.435 370 E N 1.524 121.540 120.200 -0.306 0.000 2.077 370 E HA -0.013 4.336 4.350 -0.001 0.000 0.193 370 E C 2.654 178.797 176.600 -0.761 0.000 0.989 370 E CA 1.049 57.173 56.400 -0.461 0.000 0.800 370 E CB -0.388 29.098 29.700 -0.356 0.000 0.746 370 E HN 0.709 nan 8.360 nan 0.000 0.452 371 A N 0.858 123.088 122.820 -0.984 0.000 1.898 371 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 371 A C 2.506 179.785 177.584 -0.508 0.000 1.181 371 A CA 1.078 52.561 52.037 -0.924 0.000 0.620 371 A CB -0.663 17.890 19.000 -0.745 0.000 0.819 371 A HN 0.113 nan 8.150 nan 0.000 0.442 372 V N 0.059 119.714 119.914 -0.432 0.000 2.287 372 V HA -0.357 3.762 4.120 -0.001 0.000 0.248 372 V C 2.680 178.625 176.094 -0.247 0.000 1.053 372 V CA 2.418 64.417 62.300 -0.503 0.000 1.027 372 V CB -0.949 30.588 31.823 -0.475 0.000 0.646 372 V HN 0.653 nan 8.190 nan 0.000 0.447 373 Q N -0.425 119.250 119.800 -0.209 0.000 2.084 373 Q HA -0.231 4.108 4.340 -0.001 0.000 0.202 373 Q C 2.447 178.473 176.000 0.044 0.000 0.978 373 Q CA 1.690 57.452 55.803 -0.068 0.000 0.844 373 Q CB -0.258 28.225 28.738 -0.426 0.000 0.898 373 Q HN 0.555 nan 8.270 nan 0.000 0.426 374 K N 1.004 121.328 120.400 -0.126 0.000 2.026 374 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 374 K C 1.938 178.462 176.600 -0.127 0.000 1.048 374 K CA 1.272 57.514 56.287 -0.076 0.000 0.929 374 K CB -0.111 32.305 32.500 -0.140 0.000 0.713 374 K HN 0.168 nan 8.250 nan 0.000 0.439 375 I N 0.873 121.312 120.570 -0.219 0.000 2.286 375 I HA -0.239 3.930 4.170 -0.001 0.000 0.248 375 I C 2.150 178.240 176.117 -0.046 0.000 1.115 375 I CA 1.337 62.481 61.300 -0.261 0.000 1.392 375 I CB -0.333 37.507 38.000 -0.267 0.000 1.065 375 I HN 0.207 nan 8.210 nan 0.000 0.418 376 T N -0.342 114.262 114.554 0.083 0.000 2.746 376 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 376 T C 2.045 176.629 174.700 -0.192 0.000 1.039 376 T CA 2.079 64.144 62.100 -0.058 0.000 1.142 376 T CB -0.578 68.156 68.868 -0.223 0.000 0.866 376 T HN 0.567 nan 8.240 nan 0.000 0.444 377 T N 1.135 115.699 114.554 0.017 0.000 2.777 377 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 377 T C 1.768 176.518 174.700 0.082 0.000 1.040 377 T CA 1.200 63.404 62.100 0.173 0.000 1.141 377 T CB -0.398 68.768 68.868 0.497 0.000 0.868 377 T HN 0.467 nan 8.240 nan 0.000 0.444 378 E N 0.969 121.147 120.200 -0.037 0.000 2.085 378 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 378 E C 2.462 178.978 176.600 -0.141 0.000 0.994 378 E CA 1.389 57.670 56.400 -0.199 0.000 0.801 378 E CB -0.335 29.000 29.700 -0.609 0.000 0.743 378 E HN 0.579 nan 8.360 nan 0.000 0.453 379 S N 0.451 116.090 115.700 -0.102 0.000 2.382 379 S HA -0.125 4.344 4.470 -0.001 0.000 0.228 379 S C 1.994 176.508 174.600 -0.144 0.000 1.027 379 S CA 0.726 58.940 58.200 0.025 0.000 0.991 379 S CB -0.155 63.090 63.200 0.074 0.000 0.823 379 S HN 0.162 nan 8.310 nan 0.000 0.469 380 I N 0.865 121.256 120.570 -0.299 0.000 2.226 380 I HA -0.127 4.042 4.170 -0.001 0.000 0.245 380 I C 2.279 178.184 176.117 -0.353 0.000 1.100 380 I CA 0.933 61.938 61.300 -0.492 0.000 1.374 380 I CB -0.340 37.250 38.000 -0.683 0.000 1.057 380 I HN 0.182 nan 8.210 nan 0.000 0.413 381 V N 0.943 120.723 119.914 -0.223 0.000 2.343 381 V HA -0.258 3.861 4.120 -0.001 0.000 0.247 381 V C 2.189 178.218 176.094 -0.108 0.000 1.051 381 V CA 1.900 64.140 62.300 -0.099 0.000 1.036 381 V CB -0.313 31.576 31.823 0.110 0.000 0.654 381 V HN 0.330 nan 8.190 nan 0.000 0.451 382 I N -1.954 118.416 120.570 -0.333 0.000 2.339 382 I HA -0.119 4.051 4.170 -0.001 0.000 0.245 382 I C 2.053 177.681 176.117 -0.815 0.000 1.096 382 I CA 1.360 62.248 61.300 -0.687 0.000 1.408 382 I CB -0.189 36.993 38.000 -1.364 0.000 1.092 382 I HN 0.364 nan 8.210 nan 0.000 0.423 383 W N 0.020 120.985 121.300 -0.559 0.000 2.868 383 W HA 0.381 5.040 4.660 -0.001 0.000 0.320 383 W C 1.402 177.286 176.519 -1.058 0.000 1.076 383 W CA 0.626 57.457 57.345 -0.857 0.000 1.576 383 W CB -0.148 28.759 29.460 -0.920 0.000 1.030 383 W HN 0.291 nan 8.180 nan 0.000 0.558 384 G N 2.470 110.712 108.800 -0.931 0.000 2.147 384 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.244 384 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.244 384 G C 0.116 174.913 174.900 -0.171 0.000 1.005 384 G CA 0.954 45.725 45.100 -0.549 0.000 0.713 384 G HN 0.379 nan 8.290 nan 0.000 0.515 385 K N -1.621 118.639 120.400 -0.233 0.000 2.548 385 K HA 0.756 5.075 4.320 -0.001 0.000 0.282 385 K C -0.235 176.238 176.600 -0.212 0.000 1.006 385 K CA -0.406 55.803 56.287 -0.130 0.000 0.892 385 K CB 0.886 33.429 32.500 0.071 0.000 1.499 385 K HN 0.520 nan 8.250 nan 0.000 0.433 386 T N -0.714 113.750 114.554 -0.150 0.000 2.907 386 T HA 0.565 4.914 4.350 -0.001 0.000 0.284 386 T C -2.408 172.199 174.700 -0.156 0.000 1.004 386 T CA -1.713 60.282 62.100 -0.174 0.000 1.063 386 T CB 1.035 69.826 68.868 -0.129 0.000 0.992 386 T HN 0.429 nan 8.240 nan 0.000 0.483 387 P HA 0.396 nan 4.420 nan 0.000 0.279 387 P C -0.942 176.124 177.300 -0.389 0.000 1.252 387 P CA -0.927 61.919 63.100 -0.423 0.000 0.811 387 P CB 0.606 31.880 31.700 -0.710 0.000 1.035 388 K N 1.698 121.888 120.400 -0.351 0.000 2.248 388 K HA 0.332 4.651 4.320 -0.001 0.000 0.281 388 K C -0.929 175.488 176.600 -0.306 0.000 1.054 388 K CA -0.336 55.820 56.287 -0.219 0.000 0.903 388 K CB -0.171 32.237 32.500 -0.154 0.000 1.077 388 K HN 0.202 nan 8.250 nan 0.000 0.474 389 F N 3.121 122.999 119.950 -0.121 0.000 2.384 389 F HA 0.263 4.789 4.527 -0.001 0.000 0.338 389 F C 0.461 176.148 175.800 -0.189 0.000 1.103 389 F CA -0.242 57.672 58.000 -0.144 0.000 1.157 389 F CB 1.210 40.132 39.000 -0.129 0.000 1.167 389 F HN 0.283 nan 8.300 nan 0.000 0.529 390 K N 4.549 124.947 120.400 -0.003 0.000 2.404 390 K HA 0.448 4.767 4.320 -0.001 0.000 0.257 390 K C -1.157 175.410 176.600 -0.056 0.000 1.026 390 K CA -0.264 55.990 56.287 -0.055 0.000 0.951 390 K CB 0.899 33.391 32.500 -0.013 0.000 1.203 390 K HN 0.473 nan 8.250 nan 0.000 0.446 391 L N 5.007 126.110 121.223 -0.200 0.000 2.275 391 L HA 0.342 4.681 4.340 -0.001 0.000 0.288 391 L C -1.845 175.005 176.870 -0.033 0.000 1.046 391 L CA -2.090 52.616 54.840 -0.223 0.000 0.805 391 L CB 1.060 42.741 42.059 -0.629 0.000 1.193 391 L HN 0.371 nan 8.230 nan 0.000 0.426 392 P HA 0.252 nan 4.420 nan 0.000 0.225 392 P C -0.597 176.788 177.300 0.141 0.000 1.813 392 P CA 0.323 63.495 63.100 0.119 0.000 1.013 392 P CB 0.343 32.145 31.700 0.170 0.000 1.961 393 I N -0.855 119.799 120.570 0.140 0.000 2.908 393 I HA 0.230 4.400 4.170 -0.001 0.000 0.300 393 I C -0.913 175.271 176.117 0.110 0.000 1.385 393 I CA -1.148 60.242 61.300 0.150 0.000 1.004 393 I CB 3.001 41.114 38.000 0.188 0.000 1.309 393 I HN -0.109 nan 8.210 nan 0.000 0.449 394 Q N 5.472 125.301 119.800 0.049 0.000 2.311 394 Q HA 0.059 4.398 4.340 -0.001 0.000 0.272 394 Q C 0.797 176.642 176.000 -0.260 0.000 1.012 394 Q CA 0.212 55.984 55.803 -0.051 0.000 0.891 394 Q CB 1.350 30.088 28.738 0.000 0.000 1.201 394 Q HN 0.670 nan 8.270 nan 0.000 0.391 395 K N 3.299 123.357 120.400 -0.569 0.000 2.034 395 K HA -0.287 4.032 4.320 -0.001 0.000 0.214 395 K C 1.113 177.411 176.600 -0.503 0.000 1.051 395 K CA 2.378 57.984 56.287 -1.136 0.000 0.931 395 K CB 0.174 32.216 32.500 -0.763 0.000 0.715 395 K HN 0.634 nan 8.250 nan 0.000 0.446 396 E N -0.230 119.847 120.200 -0.205 0.000 2.106 396 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 396 E C 1.949 178.550 176.600 0.001 0.000 0.984 396 E CA 1.759 58.123 56.400 -0.060 0.000 0.806 396 E CB -0.258 29.444 29.700 0.004 0.000 0.750 396 E HN 0.375 nan 8.360 nan 0.000 0.458 397 T N 0.498 115.090 114.554 0.063 0.000 2.708 397 T HA -0.189 4.161 4.350 -0.001 0.000 0.266 397 T C 1.341 176.222 174.700 0.302 0.000 1.037 397 T CA 1.204 63.446 62.100 0.237 0.000 1.146 397 T CB -0.434 68.568 68.868 0.224 0.000 0.865 397 T HN 0.420 nan 8.240 nan 0.000 0.435 398 W N 2.155 123.439 121.300 -0.026 0.000 2.355 398 W HA -0.132 4.527 4.660 -0.001 0.000 0.309 398 W C 1.829 178.339 176.519 -0.014 0.000 1.206 398 W CA 1.357 58.675 57.345 -0.044 0.000 1.284 398 W CB -0.208 29.149 29.460 -0.171 0.000 1.145 398 W HN 0.407 nan 8.180 nan 0.000 0.502 399 E N -0.670 119.490 120.200 -0.067 0.000 2.110 399 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 399 E C 2.172 178.686 176.600 -0.143 0.000 0.988 399 E CA 2.020 58.328 56.400 -0.152 0.000 0.804 399 E CB -0.470 29.049 29.700 -0.301 0.000 0.745 399 E HN 0.129 nan 8.360 nan 0.000 0.458 400 T N -1.520 112.911 114.554 -0.206 0.000 2.985 400 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 400 T C 1.058 175.370 174.700 -0.647 0.000 1.076 400 T CA 0.844 62.673 62.100 -0.452 0.000 1.135 400 T CB -0.064 68.445 68.868 -0.597 0.000 0.890 400 T HN 0.316 nan 8.240 nan 0.000 0.480 401 W N -0.032 121.154 121.300 -0.189 0.000 2.915 401 W HA 0.327 4.986 4.660 -0.002 0.000 0.276 401 W C 2.056 178.361 176.519 -0.357 0.000 1.215 401 W CA -0.750 56.469 57.345 -0.210 0.000 1.514 401 W CB -0.123 29.332 29.460 -0.009 0.000 1.017 401 W HN 0.330 nan 8.180 nan 0.000 0.598 402 W N 1.608 122.585 121.300 -0.540 0.000 2.350 402 W HA -0.180 4.479 4.660 -0.001 0.000 0.289 402 W C 1.532 177.808 176.519 -0.405 0.000 1.215 402 W CA 2.206 59.087 57.345 -0.774 0.000 1.236 402 W CB -1.841 26.602 29.460 -1.695 0.000 1.130 402 W HN -0.065 nan 8.180 nan 0.000 0.541 403 T N -1.197 112.595 114.554 -1.270 0.000 2.995 403 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 403 T C 1.485 175.880 174.700 -0.508 0.000 1.091 403 T CA 1.289 62.746 62.100 -1.073 0.000 1.128 403 T CB -0.452 67.715 68.868 -1.169 0.000 0.891 403 T HN 0.041 nan 8.240 nan 0.000 0.492 404 E N 0.938 120.811 120.200 -0.544 0.000 2.209 404 E HA -0.095 4.255 4.350 -0.001 0.000 0.196 404 E C 0.896 177.094 176.600 -0.669 0.000 0.993 404 E CA 1.198 57.215 56.400 -0.639 0.000 0.819 404 E CB -0.180 28.971 29.700 -0.915 0.000 0.745 404 E HN 0.811 nan 8.360 nan 0.000 0.477 405 Y N -2.606 117.670 120.300 -0.040 0.000 2.471 405 Y HA 0.168 4.717 4.550 -0.001 0.000 0.249 405 Y C 0.806 176.693 175.900 -0.021 0.000 1.116 405 Y CA -1.064 57.014 58.100 -0.037 0.000 1.240 405 Y CB -0.025 38.410 38.460 -0.043 0.000 1.251 405 Y HN 0.006 nan 8.280 nan 0.000 0.527 406 W N 3.514 124.749 121.300 -0.109 0.000 2.216 406 W HA 0.124 4.783 4.660 -0.002 0.000 0.326 406 W C 0.194 176.628 176.519 -0.143 0.000 1.319 406 W CA 0.809 58.094 57.345 -0.099 0.000 1.213 406 W CB 0.973 30.353 29.460 -0.134 0.000 1.171 406 W HN 0.279 nan 8.180 nan 0.000 0.557 407 Q N 3.103 122.608 119.800 -0.491 0.000 2.210 407 Q HA 0.175 4.515 4.340 -0.001 0.000 0.252 407 Q C 0.518 176.229 176.000 -0.482 0.000 0.811 407 Q CA -0.177 55.400 55.803 -0.376 0.000 0.953 407 Q CB 1.161 29.685 28.738 -0.358 0.000 1.136 407 Q HN 0.410 nan 8.270 nan 0.000 0.491 408 A N 0.922 123.217 122.820 -0.875 0.000 2.332 408 A HA 0.248 4.567 4.320 -0.001 0.000 0.258 408 A C 1.120 178.446 177.584 -0.431 0.000 1.087 408 A CA 0.218 51.686 52.037 -0.949 0.000 0.802 408 A CB 0.359 18.197 19.000 -1.935 0.000 1.042 408 A HN 0.272 nan 8.150 nan 0.000 0.489 409 T N -1.729 112.530 114.554 -0.491 0.000 3.081 409 T HA 0.120 4.470 4.350 -0.001 0.000 0.250 409 T C 0.481 175.249 174.700 0.113 0.000 1.100 409 T CA 0.071 62.115 62.100 -0.094 0.000 1.038 409 T CB -0.312 68.537 68.868 -0.033 0.000 0.962 409 T HN 0.683 nan 8.240 nan 0.000 0.516 410 W N 0.785 122.315 121.300 0.383 0.000 2.578 410 W HA 0.766 5.425 4.660 -0.001 0.000 0.364 410 W C -1.088 175.736 176.519 0.507 0.000 1.144 410 W CA -1.791 55.782 57.345 0.380 0.000 1.242 410 W CB 0.636 30.317 29.460 0.368 0.000 1.382 410 W HN -0.107 nan 8.180 nan 0.000 0.625 411 I N 2.647 123.658 120.570 0.736 0.000 2.512 411 I HA 0.224 4.393 4.170 -0.001 0.000 0.287 411 I C -2.167 174.090 176.117 0.233 0.000 1.069 411 I CA -2.291 59.271 61.300 0.437 0.000 1.056 411 I CB 2.102 40.105 38.000 0.005 0.000 1.229 411 I HN -0.029 nan 8.210 nan 0.000 0.429 412 P HA 0.257 nan 4.420 nan 0.000 0.276 412 P C -0.654 176.516 177.300 -0.216 0.000 1.252 412 P CA -0.357 62.818 63.100 0.125 0.000 0.802 412 P CB 0.879 32.826 31.700 0.411 0.000 1.035 413 E N 0.258 120.359 120.200 -0.165 0.000 2.373 413 E HA 0.319 4.668 4.350 -0.001 0.000 0.263 413 E C -0.778 175.724 176.600 -0.164 0.000 1.073 413 E CA 0.183 56.385 56.400 -0.330 0.000 0.894 413 E CB 0.325 29.922 29.700 -0.172 0.000 1.008 413 E HN 0.418 nan 8.360 nan 0.000 0.420 414 W N 0.352 121.553 121.300 -0.165 0.000 3.167 414 W HA 0.537 5.196 4.660 -0.002 0.000 0.324 414 W C -0.988 175.236 176.519 -0.491 0.000 1.230 414 W CA -0.903 56.234 57.345 -0.347 0.000 1.184 414 W CB 0.363 29.469 29.460 -0.591 0.000 1.414 414 W HN 0.291 nan 8.180 nan 0.000 0.551 415 E N 0.643 120.689 120.200 -0.255 0.000 2.299 415 E HA 0.683 5.032 4.350 -0.001 0.000 0.260 415 E C -1.622 174.559 176.600 -0.698 0.000 0.944 415 E CA -1.225 54.980 56.400 -0.326 0.000 0.815 415 E CB 2.183 31.816 29.700 -0.112 0.000 1.252 415 E HN 0.288 nan 8.360 nan 0.000 0.418 416 F N 1.122 121.067 119.950 -0.007 0.000 2.460 416 F HA 0.360 4.886 4.527 -0.001 0.000 0.341 416 F C -0.086 175.709 175.800 -0.008 0.000 1.130 416 F CA -0.859 57.108 58.000 -0.055 0.000 0.962 416 F CB 1.366 40.332 39.000 -0.058 0.000 1.171 416 F HN 0.144 nan 8.300 nan 0.000 0.436 417 V N -0.183 119.806 119.914 0.125 0.000 3.126 417 V HA 0.672 4.791 4.120 -0.001 0.000 0.314 417 V C -0.910 175.235 176.094 0.086 0.000 1.138 417 V CA -0.999 61.355 62.300 0.089 0.000 1.034 417 V CB 2.299 34.157 31.823 0.057 0.000 1.075 417 V HN 0.578 nan 8.190 nan 0.000 0.442 418 N N 1.238 119.979 118.700 0.068 0.000 2.546 418 N HA 0.345 5.084 4.740 -0.001 0.000 0.238 418 N C -0.246 175.291 175.510 0.045 0.000 0.984 418 N CA -0.212 52.870 53.050 0.055 0.000 0.935 418 N CB 1.073 39.587 38.487 0.045 0.000 1.122 418 N HN 0.863 nan 8.380 nan 0.000 0.510 419 T N 3.576 118.157 114.554 0.045 0.000 2.750 419 T HA 0.036 4.385 4.350 -0.001 0.000 0.277 419 T C -2.024 172.679 174.700 0.004 0.000 0.996 419 T CA -0.227 61.894 62.100 0.036 0.000 1.195 419 T CB -0.136 68.752 68.868 0.034 0.000 0.963 419 T HN 0.244 nan 8.240 nan 0.000 0.516 420 P HA 0.109 nan 4.420 nan 0.000 0.268 420 P C -1.497 175.736 177.300 -0.111 0.000 1.204 420 P CA -1.384 61.699 63.100 -0.029 0.000 0.768 420 P CB 0.250 31.956 31.700 0.010 0.000 0.842 421 P HA -0.145 nan 4.420 nan 0.000 0.216 421 P C 0.968 178.056 177.300 -0.354 0.000 1.150 421 P CA 1.520 64.500 63.100 -0.199 0.000 0.843 421 P CB 0.154 31.754 31.700 -0.167 0.000 0.787 422 L N -1.656 119.223 121.223 -0.573 0.000 2.513 422 L HA 0.040 4.380 4.340 -0.001 0.000 0.222 422 L C 2.508 178.570 176.870 -1.347 0.000 1.096 422 L CA 0.180 54.337 54.840 -1.138 0.000 0.857 422 L CB -0.391 40.689 42.059 -1.632 0.000 1.026 422 L HN -0.277 nan 8.230 nan 0.000 0.469 423 V N 0.402 119.896 119.914 -0.699 0.000 2.453 423 V HA -0.359 3.760 4.120 -0.001 0.000 0.252 423 V C 2.565 178.576 176.094 -0.139 0.000 1.068 423 V CA 1.986 64.115 62.300 -0.285 0.000 1.070 423 V CB -0.624 31.210 31.823 0.018 0.000 0.664 423 V HN 0.476 nan 8.190 nan 0.000 0.461 424 K N 0.834 121.121 120.400 -0.189 0.000 1.978 424 K HA -0.208 4.111 4.320 -0.001 0.000 0.214 424 K C 2.155 178.692 176.600 -0.105 0.000 1.049 424 K CA 2.270 58.498 56.287 -0.098 0.000 0.939 424 K CB -0.314 32.105 32.500 -0.135 0.000 0.721 424 K HN 0.585 nan 8.250 nan 0.000 0.441 425 L N -2.017 119.058 121.223 -0.246 0.000 2.291 425 L HA 0.021 4.360 4.340 -0.001 0.000 0.214 425 L C 1.993 178.823 176.870 -0.065 0.000 1.120 425 L CA 0.404 55.141 54.840 -0.173 0.000 0.799 425 L CB -0.600 41.325 42.059 -0.224 0.000 0.925 425 L HN 0.183 nan 8.230 nan 0.000 0.446 426 W N 0.093 121.251 121.300 -0.235 0.000 2.436 426 W HA -0.038 4.622 4.660 -0.001 0.000 0.284 426 W C 1.847 178.201 176.519 -0.276 0.000 1.225 426 W CA 0.598 57.729 57.345 -0.356 0.000 1.271 426 W CB -0.755 28.174 29.460 -0.885 0.000 1.114 426 W HN 0.213 nan 8.180 nan 0.000 0.559 427 Y N 0.083 120.460 120.300 0.128 0.000 2.457 427 Y HA 0.124 4.673 4.550 -0.001 0.000 0.263 427 Y C 1.638 177.593 175.900 0.093 0.000 1.164 427 Y CA -0.063 58.121 58.100 0.141 0.000 1.274 427 Y CB -0.690 37.844 38.460 0.125 0.000 1.097 427 Y HN -0.045 nan 8.280 nan 0.000 0.523 428 Q N 0.000 119.906 119.800 0.176 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 428 Q CA 0.000 55.865 55.803 0.104 0.000 1.022 428 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481