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 1jlc_1_B DATA FIRST_RESID 6 DATA SEQUENCE ETVPVKLKPG MDGPKVKQWP LTEEKIKALV EICTEMEKEG KISKIGPENP DATA SEQUENCE YNTPVFAIKK KDSTKWRKLV DFRELNKRTQ DFWEXXXXXX HPAGLKKKKS DATA SEQUENCE VTVLDVGDAY FSVPLDEDFR KYTAFTIPSI NNETPGIRYQ YNVLPQGWKG DATA SEQUENCE SPAIFQSSMT KILEPFRKQN PDIVICQYMD DLYVGSDLEI GQHRTKIEEL DATA SEQUENCE RQHLLRWGXX XXXXXXXXXX XXXXXXXELH PDKWTVQPIV LPEKDSWTVN DATA SEQUENCE DIQKLVGKLN WASQIYPGIK VRQLCKLLRG TKALTEVIPL TEEAELELAE DATA SEQUENCE NREILKEPVH GVYYDPSKDL IAEIQKQGQG QWTYQIYQEP FKNLKTGKYA DATA SEQUENCE RMRGAHTNDV KQLTEAVQKI TTESIVIWGK TPKFKLPIQK ETWETWWTEY DATA SEQUENCE WQATWIPEWE FVNTPPLVKL WYQLEKE 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 0.000 176.635 176.600 0.059 0.000 1.382 6 E CA 0.000 56.428 56.400 0.047 0.000 0.976 6 E CB 0.000 29.723 29.700 0.038 0.000 0.812 7 T N 0.527 115.117 114.554 0.059 0.000 3.767 7 T HA 0.339 4.692 4.350 0.005 0.000 0.360 7 T C -1.435 173.307 174.700 0.069 0.000 1.181 7 T CA -0.253 61.890 62.100 0.072 0.000 1.110 7 T CB 1.114 70.033 68.868 0.085 0.000 1.201 7 T HN 0.985 nan 8.240 nan 0.000 0.474 8 V N 4.688 124.645 119.914 0.071 0.000 2.614 8 V HA 0.711 4.834 4.120 0.005 0.000 0.291 8 V C -2.055 174.091 176.094 0.087 0.000 1.049 8 V CA -1.684 60.659 62.300 0.072 0.000 1.038 8 V CB 0.359 32.224 31.823 0.070 0.000 0.980 8 V HN 0.743 nan 8.190 nan 0.000 0.481 9 P HA 0.215 nan 4.420 nan 0.000 0.267 9 P C -0.576 176.774 177.300 0.083 0.000 1.205 9 P CA 0.167 63.320 63.100 0.087 0.000 0.765 9 P CB 1.176 32.922 31.700 0.077 0.000 0.828 10 V N 4.441 124.404 119.914 0.082 0.000 2.864 10 V HA 0.520 4.643 4.120 0.005 0.000 0.314 10 V C 0.345 176.507 176.094 0.114 0.000 1.073 10 V CA -0.584 61.728 62.300 0.021 0.000 0.956 10 V CB 2.279 34.032 31.823 -0.116 0.000 1.023 10 V HN 0.528 nan 8.190 nan 0.000 0.435 11 K N 2.029 122.475 120.400 0.077 0.000 2.509 11 K HA 0.686 5.009 4.320 0.005 0.000 0.266 11 K C -1.493 175.218 176.600 0.185 0.000 0.987 11 K CA -0.868 55.543 56.287 0.206 0.000 0.868 11 K CB 2.555 35.114 32.500 0.099 0.000 1.421 11 K HN 0.401 nan 8.250 nan 0.000 0.444 12 L N 1.686 123.013 121.223 0.174 0.000 2.439 12 L HA 0.343 4.686 4.340 0.005 0.000 0.259 12 L C 0.242 177.110 176.870 -0.003 0.000 1.129 12 L CA -0.640 54.233 54.840 0.057 0.000 0.803 12 L CB 0.574 42.563 42.059 -0.117 0.000 1.161 12 L HN 0.391 nan 8.230 nan 0.000 0.462 13 K N 2.057 122.441 120.400 -0.027 0.000 2.414 13 K HA 0.121 4.444 4.320 0.005 0.000 0.272 13 K C -2.199 174.389 176.600 -0.021 0.000 0.993 13 K CA -1.337 54.930 56.287 -0.032 0.000 0.964 13 K CB -0.148 32.335 32.500 -0.028 0.000 0.925 13 K HN 0.349 nan 8.250 nan 0.000 0.487 14 P HA -0.152 nan 4.420 nan 0.000 0.265 14 P C 0.706 178.004 177.300 -0.004 0.000 1.187 14 P CA 0.849 63.947 63.100 -0.003 0.000 0.766 14 P CB 0.720 32.420 31.700 -0.001 0.000 0.820 15 G N 2.012 110.813 108.800 0.003 0.000 2.458 15 G HA2 -0.263 3.700 3.960 0.005 0.000 0.237 15 G HA3 -0.263 3.700 3.960 0.005 0.000 0.237 15 G C 0.510 175.409 174.900 -0.003 0.000 1.113 15 G CA 0.242 45.345 45.100 0.004 0.000 0.655 15 G HN 0.488 nan 8.290 nan 0.000 0.513 16 M N 0.984 120.572 119.600 -0.020 0.000 2.184 16 M HA 0.516 4.999 4.480 0.005 0.000 0.296 16 M C 0.250 176.508 176.300 -0.069 0.000 1.165 16 M CA 0.536 55.811 55.300 -0.042 0.000 1.175 16 M CB 0.355 32.919 32.600 -0.061 0.000 1.392 16 M HN 0.430 nan 8.290 nan 0.000 0.457 17 D N -0.883 119.462 120.400 -0.092 0.000 2.570 17 D HA 0.535 5.178 4.640 0.005 0.000 0.244 17 D C -0.451 175.682 176.300 -0.277 0.000 1.178 17 D CA -0.239 53.686 54.000 -0.124 0.000 0.881 17 D CB 1.399 42.231 40.800 0.053 0.000 1.453 17 D HN 0.713 nan 8.370 nan 0.000 0.447 18 G N 1.455 109.934 108.800 -0.535 0.000 2.391 18 G HA2 0.265 4.227 3.960 0.005 0.000 0.234 18 G HA3 0.265 4.227 3.960 0.005 0.000 0.234 18 G C -2.072 172.704 174.900 -0.206 0.000 1.284 18 G CA -0.666 43.933 45.100 -0.835 0.000 0.873 18 G HN 0.431 nan 8.290 nan 0.000 0.549 19 P HA 0.140 nan 4.420 nan 0.000 0.269 19 P C -0.596 176.825 177.300 0.202 0.000 1.209 19 P CA 0.137 63.278 63.100 0.068 0.000 0.776 19 P CB 0.918 32.665 31.700 0.080 0.000 0.876 20 K N 1.376 121.878 120.400 0.170 0.000 3.309 20 K HA 0.280 4.603 4.320 0.005 0.000 0.187 20 K C -0.605 176.058 176.600 0.106 0.000 1.085 20 K CA -0.491 55.895 56.287 0.165 0.000 0.867 20 K CB 0.943 33.536 32.500 0.156 0.000 0.846 20 K HN 0.190 nan 8.250 nan 0.000 0.522 21 V N 1.725 121.699 119.914 0.100 0.000 2.530 21 V HA 0.125 4.248 4.120 0.005 0.000 0.282 21 V C 0.605 176.726 176.094 0.046 0.000 1.048 21 V CA -0.484 61.867 62.300 0.086 0.000 0.997 21 V CB 0.839 32.722 31.823 0.100 0.000 0.987 21 V HN 0.330 nan 8.190 nan 0.000 0.477 22 K N 2.628 123.062 120.400 0.056 0.000 2.355 22 K HA 0.192 4.515 4.320 0.005 0.000 0.270 22 K C -0.031 176.513 176.600 -0.093 0.000 1.003 22 K CA -0.337 55.960 56.287 0.016 0.000 0.957 22 K CB 0.398 32.938 32.500 0.067 0.000 0.939 22 K HN 0.578 nan 8.250 nan 0.000 0.482 23 Q N 3.094 122.804 119.800 -0.150 0.000 2.294 23 Q HA 0.089 4.432 4.340 0.005 0.000 0.257 23 Q C -1.130 174.749 176.000 -0.201 0.000 0.955 23 Q CA -0.304 55.299 55.803 -0.334 0.000 0.936 23 Q CB 0.543 29.149 28.738 -0.221 0.000 1.188 23 Q HN 0.332 nan 8.270 nan 0.000 0.420 24 W N 4.964 126.249 121.300 -0.026 0.000 2.184 24 W HA 0.342 5.006 4.660 0.005 0.000 0.338 24 W C -2.017 174.460 176.519 -0.071 0.000 1.257 24 W CA -2.370 54.941 57.345 -0.058 0.000 1.243 24 W CB -0.814 28.587 29.460 -0.097 0.000 1.122 24 W HN 0.530 nan 8.180 nan 0.000 0.585 25 P HA 0.236 nan 4.420 nan 0.000 0.269 25 P C -0.519 176.807 177.300 0.045 0.000 1.215 25 P CA 0.228 63.353 63.100 0.042 0.000 0.780 25 P CB 1.244 32.952 31.700 0.014 0.000 0.898 26 L N 0.590 121.813 121.223 0.000 0.000 2.301 26 L HA 0.477 4.820 4.340 0.005 0.000 0.264 26 L C 1.060 177.908 176.870 -0.037 0.000 1.016 26 L CA -0.872 53.962 54.840 -0.010 0.000 0.821 26 L CB 1.958 44.001 42.059 -0.025 0.000 1.346 26 L HN 0.385 nan 8.230 nan 0.000 0.429 27 T N -3.593 110.933 114.554 -0.048 0.000 2.882 27 T HA 0.141 4.493 4.350 0.005 0.000 0.287 27 T C 0.785 175.441 174.700 -0.074 0.000 1.014 27 T CA -0.425 61.648 62.100 -0.044 0.000 1.049 27 T CB 1.585 70.440 68.868 -0.022 0.000 1.001 27 T HN 0.754 nan 8.240 nan 0.000 0.525 28 E N 0.664 120.832 120.200 -0.054 0.000 2.021 28 E HA -0.276 4.077 4.350 0.005 0.000 0.200 28 E C 1.958 178.492 176.600 -0.109 0.000 1.015 28 E CA 1.853 58.214 56.400 -0.065 0.000 0.824 28 E CB -0.208 29.471 29.700 -0.035 0.000 0.762 28 E HN 0.935 nan 8.360 nan 0.000 0.454 29 E N 0.449 120.598 120.200 -0.085 0.000 2.132 29 E HA -0.358 3.995 4.350 0.005 0.000 0.218 29 E C 1.973 178.335 176.600 -0.395 0.000 1.058 29 E CA 2.334 58.667 56.400 -0.112 0.000 0.882 29 E CB -0.095 29.625 29.700 0.034 0.000 0.774 29 E HN 0.173 nan 8.360 nan 0.000 0.467 30 K N -0.196 119.924 120.400 -0.467 0.000 2.097 30 K HA -0.113 4.210 4.320 0.005 0.000 0.206 30 K C 2.292 178.623 176.600 -0.448 0.000 1.049 30 K CA 1.491 57.358 56.287 -0.700 0.000 0.933 30 K CB -0.145 32.102 32.500 -0.423 0.000 0.717 30 K HN 0.290 nan 8.250 nan 0.000 0.442 31 I N 1.385 121.799 120.570 -0.260 0.000 2.202 31 I HA -0.289 3.884 4.170 0.005 0.000 0.242 31 I C 2.147 178.165 176.117 -0.164 0.000 1.091 31 I CA 1.338 62.536 61.300 -0.170 0.000 1.368 31 I CB -0.171 37.763 38.000 -0.110 0.000 1.058 31 I HN 0.100 nan 8.210 nan 0.000 0.410 32 K N 1.020 121.322 120.400 -0.164 0.000 2.020 32 K HA -0.224 4.099 4.320 0.005 0.000 0.212 32 K C 2.287 178.798 176.600 -0.148 0.000 1.050 32 K CA 1.719 57.933 56.287 -0.122 0.000 0.929 32 K CB -0.489 31.956 32.500 -0.093 0.000 0.714 32 K HN 0.328 nan 8.250 nan 0.000 0.443 33 A N 1.992 124.649 122.820 -0.273 0.000 1.869 33 A HA -0.221 4.102 4.320 0.005 0.000 0.218 33 A C 2.255 179.735 177.584 -0.174 0.000 1.203 33 A CA 1.650 53.513 52.037 -0.290 0.000 0.638 33 A CB -0.977 17.552 19.000 -0.785 0.000 0.831 33 A HN 0.212 nan 8.150 nan 0.000 0.450 34 L N -0.535 120.568 121.223 -0.200 0.000 2.013 34 L HA -0.230 4.113 4.340 0.005 0.000 0.212 34 L C 2.621 179.467 176.870 -0.040 0.000 1.073 34 L CA 1.651 56.432 54.840 -0.097 0.000 0.753 34 L CB -0.638 41.375 42.059 -0.077 0.000 0.890 34 L HN 0.318 nan 8.230 nan 0.000 0.432 35 V N -0.281 119.610 119.914 -0.039 0.000 2.287 35 V HA -0.350 3.773 4.120 0.005 0.000 0.248 35 V C 2.428 178.516 176.094 -0.009 0.000 1.053 35 V CA 2.168 64.468 62.300 -0.000 0.000 1.027 35 V CB -0.616 31.198 31.823 -0.016 0.000 0.646 35 V HN 0.522 nan 8.190 nan 0.000 0.447 36 E N 0.198 120.381 120.200 -0.028 0.000 2.021 36 E HA -0.246 4.107 4.350 0.005 0.000 0.200 36 E C 2.212 178.794 176.600 -0.031 0.000 1.015 36 E CA 2.213 58.600 56.400 -0.021 0.000 0.824 36 E CB -0.232 29.461 29.700 -0.013 0.000 0.762 36 E HN 0.582 nan 8.360 nan 0.000 0.454 37 I N 0.778 121.327 120.570 -0.034 0.000 2.087 37 I HA -0.434 3.739 4.170 0.005 0.000 0.240 37 I C 2.775 178.828 176.117 -0.106 0.000 1.054 37 I CA 1.390 62.660 61.300 -0.050 0.000 1.311 37 I CB -0.600 37.378 38.000 -0.037 0.000 1.024 37 I HN 0.386 nan 8.210 nan 0.000 0.402 38 C N 0.411 119.640 119.300 -0.117 0.000 2.413 38 C HA -0.155 4.307 4.460 0.005 0.000 0.277 38 C C 3.049 177.889 174.990 -0.251 0.000 1.265 38 C CA 1.640 60.508 59.018 -0.250 0.000 1.752 38 C CB -1.268 26.327 27.740 -0.241 0.000 1.998 38 C HN 0.563 nan 8.230 nan 0.000 0.489 39 T N 0.178 114.675 114.554 -0.095 0.000 2.788 39 T HA -0.210 4.143 4.350 0.005 0.000 0.268 39 T C 1.714 176.368 174.700 -0.076 0.000 1.044 39 T CA 1.649 63.722 62.100 -0.045 0.000 1.139 39 T CB -0.299 68.567 68.868 -0.004 0.000 0.867 39 T HN 0.707 nan 8.240 nan 0.000 0.454 40 E N 0.914 121.064 120.200 -0.084 0.000 2.031 40 E HA -0.104 4.249 4.350 0.005 0.000 0.193 40 E C 2.188 178.714 176.600 -0.122 0.000 0.994 40 E CA 0.996 57.348 56.400 -0.080 0.000 0.800 40 E CB -0.188 29.473 29.700 -0.065 0.000 0.752 40 E HN 0.443 nan 8.360 nan 0.000 0.447 41 M N 0.539 120.028 119.600 -0.184 0.000 2.346 41 M HA -0.182 4.300 4.480 0.005 0.000 0.263 41 M C 2.252 178.401 176.300 -0.252 0.000 1.064 41 M CA 1.377 56.519 55.300 -0.263 0.000 1.083 41 M CB -0.215 32.162 32.600 -0.371 0.000 1.399 41 M HN 0.212 nan 8.290 nan 0.000 0.435 42 E N 0.726 120.793 120.200 -0.221 0.000 2.046 42 E HA -0.171 4.181 4.350 0.005 0.000 0.190 42 E C 1.872 178.422 176.600 -0.084 0.000 0.982 42 E CA 0.883 57.191 56.400 -0.154 0.000 0.800 42 E CB 0.253 29.909 29.700 -0.074 0.000 0.756 42 E HN 0.258 nan 8.360 nan 0.000 0.449 43 K N 0.967 121.325 120.400 -0.070 0.000 2.009 43 K HA -0.186 4.137 4.320 0.005 0.000 0.210 43 K C 1.920 178.491 176.600 -0.047 0.000 1.049 43 K CA 1.654 57.914 56.287 -0.044 0.000 0.929 43 K CB -0.425 32.052 32.500 -0.038 0.000 0.714 43 K HN 0.355 nan 8.250 nan 0.000 0.440 44 E N -0.233 119.927 120.200 -0.068 0.000 2.463 44 E HA -0.069 4.284 4.350 0.005 0.000 0.201 44 E C 0.857 177.424 176.600 -0.054 0.000 1.045 44 E CA 0.485 56.849 56.400 -0.060 0.000 0.872 44 E CB -0.172 29.479 29.700 -0.082 0.000 0.797 44 E HN 0.540 nan 8.360 nan 0.000 0.538 45 G N 1.603 110.365 108.800 -0.063 0.000 2.143 45 G HA2 -0.355 3.608 3.960 0.005 0.000 0.248 45 G HA3 -0.355 3.608 3.960 0.005 0.000 0.248 45 G C 0.766 175.633 174.900 -0.056 0.000 0.991 45 G CA 0.713 45.787 45.100 -0.044 0.000 0.689 45 G HN 0.282 nan 8.290 nan 0.000 0.522 46 K N -0.448 119.877 120.400 -0.124 0.000 2.228 46 K HA 0.279 4.602 4.320 0.005 0.000 0.202 46 K C 1.466 177.961 176.600 -0.176 0.000 1.051 46 K CA 1.411 57.605 56.287 -0.154 0.000 0.960 46 K CB 0.130 32.423 32.500 -0.344 0.000 0.743 46 K HN 0.845 nan 8.250 nan 0.000 0.458 47 I N -4.050 116.388 120.570 -0.220 0.000 3.191 47 I HA 0.423 4.596 4.170 0.005 0.000 0.313 47 I C -1.357 174.719 176.117 -0.069 0.000 1.193 47 I CA -1.038 60.139 61.300 -0.204 0.000 0.968 47 I CB 2.627 40.373 38.000 -0.424 0.000 1.262 47 I HN -0.331 nan 8.210 nan 0.000 0.456 48 S N 1.047 116.787 115.700 0.065 0.000 2.533 48 S HA 0.407 4.880 4.470 0.005 0.000 0.271 48 S C -1.010 173.717 174.600 0.211 0.000 1.143 48 S CA -1.026 57.257 58.200 0.138 0.000 0.891 48 S CB 1.921 65.156 63.200 0.060 0.000 1.105 48 S HN 0.567 nan 8.310 nan 0.000 0.468 49 K N 1.975 122.459 120.400 0.141 0.000 2.440 49 K HA 0.313 4.636 4.320 0.005 0.000 0.270 49 K C 0.174 176.712 176.600 -0.103 0.000 0.980 49 K CA 0.197 56.400 56.287 -0.141 0.000 0.953 49 K CB 0.124 32.486 32.500 -0.231 0.000 0.925 49 K HN 0.655 nan 8.250 nan 0.000 0.497 50 I N -2.768 117.702 120.570 -0.166 0.000 3.206 50 I HA 0.666 4.839 4.170 0.005 0.000 0.313 50 I C 0.095 176.135 176.117 -0.129 0.000 1.103 50 I CA -1.124 60.110 61.300 -0.110 0.000 0.985 50 I CB 1.995 39.946 38.000 -0.080 0.000 1.240 50 I HN 0.561 nan 8.210 nan 0.000 0.464 51 G N 0.316 109.056 108.800 -0.100 0.000 2.705 51 G HA2 0.582 4.545 3.960 0.005 0.000 0.299 51 G HA3 0.582 4.545 3.960 0.005 0.000 0.299 51 G C -2.028 172.810 174.900 -0.104 0.000 1.315 51 G CA -1.277 43.763 45.100 -0.100 0.000 1.045 51 G HN 0.568 nan 8.290 nan 0.000 0.517 52 P HA -0.037 nan 4.420 nan 0.000 0.223 52 P C 0.766 178.002 177.300 -0.105 0.000 1.151 52 P CA 0.976 64.016 63.100 -0.099 0.000 0.787 52 P CB 0.307 31.956 31.700 -0.085 0.000 0.788 53 E N -0.027 120.116 120.200 -0.095 0.000 2.267 53 E HA -0.112 4.241 4.350 0.005 0.000 0.197 53 E C 1.150 177.668 176.600 -0.138 0.000 0.998 53 E CA 0.477 56.818 56.400 -0.099 0.000 0.830 53 E CB -0.943 28.712 29.700 -0.076 0.000 0.751 53 E HN 0.262 nan 8.360 nan 0.000 0.491 54 N N 1.104 119.720 118.700 -0.139 0.000 2.419 54 N HA 0.061 4.804 4.740 0.005 0.000 0.264 54 N C -2.036 173.329 175.510 -0.241 0.000 1.031 54 N CA -1.638 51.304 53.050 -0.180 0.000 0.951 54 N CB 1.199 39.632 38.487 -0.092 0.000 1.101 54 N HN -0.094 nan 8.380 nan 0.000 0.488 55 P HA 0.155 nan 4.420 nan 0.000 0.282 55 P C -0.729 176.374 177.300 -0.328 0.000 1.373 55 P CA -0.023 62.854 63.100 -0.373 0.000 1.001 55 P CB 0.243 31.712 31.700 -0.384 0.000 1.489 56 Y N 0.916 121.230 120.300 0.024 0.000 2.316 56 Y HA 0.510 5.063 4.550 0.005 0.000 0.324 56 Y C 1.099 177.026 175.900 0.045 0.000 1.267 56 Y CA -0.607 57.527 58.100 0.056 0.000 1.311 56 Y CB 0.650 39.174 38.460 0.107 0.000 1.267 56 Y HN -0.089 nan 8.280 nan 0.000 0.516 57 N N -0.733 118.118 118.700 0.250 0.000 2.636 57 N HA 0.396 5.139 4.740 0.005 0.000 0.261 57 N C -1.980 173.609 175.510 0.131 0.000 1.195 57 N CA -0.375 52.765 53.050 0.149 0.000 0.902 57 N CB 1.868 40.393 38.487 0.063 0.000 1.627 57 N HN 0.646 nan 8.380 nan 0.000 0.491 58 T N 2.059 116.677 114.554 0.107 0.000 2.912 58 T HA 0.493 4.846 4.350 0.005 0.000 0.299 58 T C -2.848 171.808 174.700 -0.072 0.000 1.052 58 T CA -0.877 61.243 62.100 0.034 0.000 0.996 58 T CB 2.247 71.126 68.868 0.019 0.000 1.070 58 T HN 0.308 nan 8.240 nan 0.000 0.465 59 P HA 0.438 nan 4.420 nan 0.000 0.274 59 P C -0.990 176.126 177.300 -0.307 0.000 1.231 59 P CA -0.498 62.323 63.100 -0.465 0.000 0.790 59 P CB 0.696 31.952 31.700 -0.740 0.000 0.951 60 V N 0.522 120.250 119.914 -0.310 0.000 3.147 60 V HA 0.898 5.020 4.120 0.005 0.000 0.306 60 V C -1.144 175.062 176.094 0.186 0.000 1.209 60 V CA -0.871 61.414 62.300 -0.025 0.000 1.023 60 V CB 1.621 33.431 31.823 -0.020 0.000 1.059 60 V HN 0.651 nan 8.190 nan 0.000 0.435 61 F N 0.378 120.249 119.950 -0.133 0.000 3.306 61 F HA 1.024 5.554 4.527 0.005 0.000 0.326 61 F C -0.530 175.251 175.800 -0.032 0.000 1.169 61 F CA -0.794 57.165 58.000 -0.067 0.000 0.883 61 F CB 0.974 40.009 39.000 0.059 0.000 1.505 61 F HN 1.007 nan 8.300 nan 0.000 0.504 62 A N 1.783 124.611 122.820 0.014 0.000 2.398 62 A HA 0.795 5.118 4.320 0.005 0.000 0.301 62 A C -1.429 176.337 177.584 0.304 0.000 1.041 62 A CA -0.655 51.382 52.037 -0.000 0.000 0.711 62 A CB 1.593 20.495 19.000 -0.163 0.000 1.240 62 A HN 1.161 nan 8.150 nan 0.000 0.420 63 I N -0.729 120.027 120.570 0.309 0.000 2.582 63 I HA 0.544 4.717 4.170 0.005 0.000 0.292 63 I C -0.782 175.428 176.117 0.154 0.000 1.066 63 I CA -0.959 60.532 61.300 0.318 0.000 1.053 63 I CB 1.589 39.708 38.000 0.200 0.000 1.241 63 I HN 0.634 nan 8.210 nan 0.000 0.421 64 K N 5.612 125.932 120.400 -0.133 0.000 2.312 64 K HA 0.304 4.627 4.320 0.005 0.000 0.287 64 K C -0.058 176.441 176.600 -0.169 0.000 1.062 64 K CA -0.715 55.374 56.287 -0.330 0.000 0.934 64 K CB 0.976 33.077 32.500 -0.665 0.000 1.027 64 K HN 0.407 nan 8.250 nan 0.000 0.478 65 K N 2.552 122.878 120.400 -0.124 0.000 2.230 65 K HA 0.068 4.390 4.320 0.005 0.000 0.253 65 K C 0.018 176.553 176.600 -0.107 0.000 1.008 65 K CA -0.032 56.195 56.287 -0.100 0.000 0.910 65 K CB 0.390 32.842 32.500 -0.081 0.000 0.994 65 K HN 0.417 nan 8.250 nan 0.000 0.495 66 K N 1.803 122.148 120.400 -0.093 0.000 2.412 66 K HA -0.049 4.273 4.320 0.005 0.000 0.281 66 K C -0.298 176.260 176.600 -0.069 0.000 1.027 66 K CA 0.327 56.568 56.287 -0.077 0.000 0.989 66 K CB 0.198 32.657 32.500 -0.068 0.000 0.935 66 K HN 0.497 nan 8.250 nan 0.000 0.475 67 D N 0.242 120.604 120.400 -0.063 0.000 2.945 67 D HA -0.166 4.476 4.640 0.005 0.000 0.225 67 D C -0.688 175.573 176.300 -0.064 0.000 1.158 67 D CA 1.144 55.111 54.000 -0.054 0.000 0.805 67 D CB -1.013 39.763 40.800 -0.039 0.000 1.098 67 D HN 0.414 nan 8.370 nan 0.000 0.426 68 S N -1.228 114.418 115.700 -0.089 0.000 2.541 68 S HA 0.561 5.034 4.470 0.005 0.000 0.280 68 S C 0.813 175.324 174.600 -0.148 0.000 1.112 68 S CA 0.153 58.292 58.200 -0.100 0.000 0.925 68 S CB 1.830 64.973 63.200 -0.095 0.000 1.067 68 S HN 0.111 nan 8.310 nan 0.000 0.479 69 T N 0.588 115.055 114.554 -0.145 0.000 3.044 69 T HA 0.385 4.738 4.350 0.005 0.000 0.260 69 T C 0.052 174.609 174.700 -0.239 0.000 1.019 69 T CA -0.207 61.775 62.100 -0.196 0.000 0.921 69 T CB -0.210 68.581 68.868 -0.127 0.000 1.053 69 T HN 0.463 nan 8.240 nan 0.000 0.533 70 K N 1.041 121.336 120.400 -0.175 0.000 2.172 70 K HA 0.371 4.694 4.320 0.005 0.000 0.276 70 K C -1.106 175.424 176.600 -0.116 0.000 1.013 70 K CA -0.753 55.472 56.287 -0.104 0.000 0.913 70 K CB 0.976 33.459 32.500 -0.029 0.000 1.055 70 K HN 0.294 nan 8.250 nan 0.000 0.461 71 W N 2.584 123.874 121.300 -0.018 0.000 2.304 71 W HA 0.135 4.798 4.660 0.004 0.000 0.313 71 W C 0.666 177.168 176.519 -0.028 0.000 1.323 71 W CA -0.318 57.013 57.345 -0.023 0.000 1.223 71 W CB 0.687 30.135 29.460 -0.019 0.000 1.237 71 W HN 0.383 nan 8.180 nan 0.000 0.535 72 R N 4.273 124.934 120.500 0.268 0.000 2.393 72 R HA 0.269 4.612 4.340 0.005 0.000 0.310 72 R C -0.513 175.836 176.300 0.081 0.000 0.968 72 R CA -0.775 55.402 56.100 0.128 0.000 0.867 72 R CB 0.917 31.251 30.300 0.057 0.000 1.124 72 R HN 0.378 nan 8.270 nan 0.000 0.450 73 K N 4.487 124.903 120.400 0.027 0.000 2.322 73 K HA 0.244 4.567 4.320 0.005 0.000 0.283 73 K C -1.301 175.215 176.600 -0.140 0.000 1.042 73 K CA -0.464 55.787 56.287 -0.060 0.000 0.958 73 K CB 0.601 33.076 32.500 -0.041 0.000 0.984 73 K HN 0.449 nan 8.250 nan 0.000 0.473 74 L N 5.330 126.346 121.223 -0.344 0.000 2.385 74 L HA 0.402 4.745 4.340 0.005 0.000 0.273 74 L C -1.504 175.066 176.870 -0.499 0.000 0.990 74 L CA -0.692 53.850 54.840 -0.497 0.000 0.821 74 L CB 1.963 43.508 42.059 -0.857 0.000 1.279 74 L HN 0.397 nan 8.230 nan 0.000 0.412 75 V N 3.200 122.943 119.914 -0.286 0.000 2.555 75 V HA 0.427 4.550 4.120 0.005 0.000 0.302 75 V C -0.742 175.231 176.094 -0.201 0.000 1.038 75 V CA -0.700 61.386 62.300 -0.358 0.000 0.887 75 V CB 1.798 33.146 31.823 -0.792 0.000 0.991 75 V HN 0.748 nan 8.190 nan 0.000 0.434 76 D N 2.811 123.174 120.400 -0.061 0.000 2.524 76 D HA 0.283 4.926 4.640 0.005 0.000 0.222 76 D C 0.282 176.595 176.300 0.022 0.000 1.142 76 D CA -0.353 53.736 54.000 0.148 0.000 0.973 76 D CB 0.105 41.145 40.800 0.400 0.000 1.025 76 D HN 0.413 nan 8.370 nan 0.000 0.519 77 F N 1.527 121.581 119.950 0.173 0.000 2.769 77 F HA 0.196 4.727 4.527 0.005 0.000 0.304 77 F C 2.215 178.107 175.800 0.153 0.000 1.158 77 F CA -0.364 57.730 58.000 0.157 0.000 1.398 77 F CB 0.110 39.222 39.000 0.187 0.000 1.094 77 F HN 0.157 nan 8.300 nan 0.000 0.553 78 R N 0.522 121.181 120.500 0.265 0.000 2.133 78 R HA -0.274 4.069 4.340 0.005 0.000 0.245 78 R C 2.072 178.456 176.300 0.140 0.000 1.137 78 R CA 2.161 58.357 56.100 0.160 0.000 0.947 78 R CB -0.401 29.925 30.300 0.044 0.000 0.865 78 R HN 0.210 nan 8.270 nan 0.000 0.437 79 E N 0.630 120.910 120.200 0.133 0.000 2.023 79 E HA -0.192 4.160 4.350 0.005 0.000 0.196 79 E C 1.801 178.481 176.600 0.134 0.000 1.003 79 E CA 1.121 57.584 56.400 0.105 0.000 0.809 79 E CB -0.386 29.372 29.700 0.097 0.000 0.755 79 E HN 0.116 nan 8.360 nan 0.000 0.449 80 L N 1.329 122.673 121.223 0.203 0.000 1.997 80 L HA -0.270 4.073 4.340 0.005 0.000 0.216 80 L C 1.675 178.713 176.870 0.281 0.000 1.074 80 L CA 2.071 57.050 54.840 0.231 0.000 0.763 80 L CB -1.080 41.186 42.059 0.346 0.000 0.890 80 L HN 0.187 nan 8.230 nan 0.000 0.434 81 N N 0.091 118.979 118.700 0.313 0.000 2.069 81 N HA -0.224 4.519 4.740 0.005 0.000 0.191 81 N C 1.757 177.337 175.510 0.117 0.000 1.031 81 N CA 1.712 54.886 53.050 0.208 0.000 0.852 81 N CB -0.342 38.228 38.487 0.139 0.000 1.018 81 N HN 0.468 nan 8.380 nan 0.000 0.423 82 K N 0.774 121.233 120.400 0.098 0.000 2.144 82 K HA -0.144 4.179 4.320 0.005 0.000 0.209 82 K C 1.922 178.547 176.600 0.043 0.000 1.047 82 K CA 1.272 57.591 56.287 0.054 0.000 0.927 82 K CB -0.107 32.418 32.500 0.041 0.000 0.716 82 K HN 0.326 nan 8.250 nan 0.000 0.454 83 R N 0.377 120.912 120.500 0.058 0.000 2.223 83 R HA 0.001 4.344 4.340 0.005 0.000 0.198 83 R C 0.893 177.220 176.300 0.043 0.000 0.984 83 R CA 0.595 56.708 56.100 0.021 0.000 1.018 83 R CB -0.069 30.210 30.300 -0.035 0.000 0.945 83 R HN 0.203 nan 8.270 nan 0.000 0.479 84 T N 1.044 115.681 114.554 0.138 0.000 2.916 84 T HA 0.032 4.385 4.350 0.005 0.000 0.303 84 T C 0.335 175.007 174.700 -0.047 0.000 1.025 84 T CA -0.851 61.351 62.100 0.170 0.000 1.142 84 T CB 0.943 70.030 68.868 0.365 0.000 0.947 84 T HN 0.243 nan 8.240 nan 0.000 0.544 85 Q N 2.310 122.018 119.800 -0.154 0.000 2.342 85 Q HA -0.004 4.339 4.340 0.005 0.000 0.330 85 Q C -0.611 175.118 176.000 -0.451 0.000 1.117 85 Q CA -0.026 55.608 55.803 -0.282 0.000 1.010 85 Q CB 0.201 28.718 28.738 -0.367 0.000 1.204 85 Q HN 0.596 nan 8.270 nan 0.000 0.400 86 D N 1.615 121.873 120.400 -0.237 0.000 2.362 86 D HA 0.158 4.801 4.640 0.005 0.000 0.242 86 D C -0.777 175.362 176.300 -0.268 0.000 1.132 86 D CA 0.234 54.157 54.000 -0.128 0.000 0.907 86 D CB 0.456 41.305 40.800 0.083 0.000 1.195 86 D HN 0.383 nan 8.370 nan 0.000 0.429 87 F N 1.199 121.054 119.950 -0.158 0.000 2.375 87 F HA 0.185 4.715 4.527 0.005 0.000 0.361 87 F C 0.250 175.943 175.800 -0.178 0.000 1.117 87 F CA -1.073 56.840 58.000 -0.145 0.000 1.037 87 F CB 0.954 39.815 39.000 -0.232 0.000 1.192 87 F HN 0.205 nan 8.300 nan 0.000 0.452 88 W N 7.144 128.497 121.300 0.089 0.000 2.357 88 W HA 0.218 4.881 4.660 0.005 0.000 0.317 88 W C -0.110 176.449 176.519 0.066 0.000 1.101 88 W CA -0.283 57.102 57.345 0.067 0.000 1.380 88 W CB 0.709 30.187 29.460 0.030 0.000 1.266 88 W HN 0.605 nan 8.180 nan 0.000 0.419 97 P HA 0.334 nan 4.420 nan 0.000 0.264 97 P C -0.315 176.728 177.300 -0.428 0.000 1.193 97 P CA 0.348 63.192 63.100 -0.426 0.000 0.763 97 P CB 1.011 32.494 31.700 -0.362 0.000 0.810 98 A N 2.513 125.217 122.820 -0.194 0.000 2.348 98 A HA 0.309 4.632 4.320 0.005 0.000 0.224 98 A C 1.876 179.384 177.584 -0.125 0.000 1.227 98 A CA 0.689 52.646 52.037 -0.134 0.000 0.885 98 A CB -0.347 18.619 19.000 -0.058 0.000 0.933 98 A HN 0.628 nan 8.150 nan 0.000 0.506 99 G N 1.292 110.015 108.800 -0.129 0.000 2.464 99 G HA2 -0.160 3.803 3.960 0.005 0.000 0.214 99 G HA3 -0.160 3.803 3.960 0.005 0.000 0.214 99 G C 1.555 176.394 174.900 -0.101 0.000 1.218 99 G CA 1.082 46.125 45.100 -0.095 0.000 0.794 99 G HN 0.791 nan 8.290 nan 0.000 0.542 100 L N -0.479 120.682 121.223 -0.104 0.000 2.137 100 L HA -0.095 4.248 4.340 0.005 0.000 0.213 100 L C 2.531 179.320 176.870 -0.135 0.000 1.085 100 L CA 2.218 57.005 54.840 -0.088 0.000 0.760 100 L CB -0.693 41.330 42.059 -0.061 0.000 0.893 100 L HN 0.142 nan 8.230 nan 0.000 0.434 101 K N 1.170 121.473 120.400 -0.161 0.000 2.044 101 K HA -0.182 4.140 4.320 0.005 0.000 0.210 101 K C 2.093 178.563 176.600 -0.216 0.000 1.049 101 K CA 2.322 58.485 56.287 -0.206 0.000 0.927 101 K CB -0.226 32.154 32.500 -0.199 0.000 0.713 101 K HN 0.430 nan 8.250 nan 0.000 0.443 102 K N 0.591 120.895 120.400 -0.160 0.000 2.314 102 K HA 0.038 4.361 4.320 0.005 0.000 0.198 102 K C 0.379 176.900 176.600 -0.132 0.000 1.045 102 K CA 0.005 56.207 56.287 -0.141 0.000 0.988 102 K CB 0.244 32.685 32.500 -0.098 0.000 0.783 102 K HN -0.111 nan 8.250 nan 0.000 0.484 103 K N 1.627 121.956 120.400 -0.117 0.000 2.457 103 K HA -0.109 4.214 4.320 0.005 0.000 0.269 103 K C 0.912 177.448 176.600 -0.107 0.000 0.969 103 K CA 0.707 56.940 56.287 -0.091 0.000 0.921 103 K CB 0.335 32.797 32.500 -0.064 0.000 0.940 103 K HN -0.106 nan 8.250 nan 0.000 0.517 104 K N -0.281 120.074 120.400 -0.076 0.000 2.137 104 K HA 0.086 4.409 4.320 0.005 0.000 0.202 104 K C -0.347 176.241 176.600 -0.019 0.000 1.052 104 K CA 0.707 56.959 56.287 -0.058 0.000 0.961 104 K CB 0.367 32.840 32.500 -0.046 0.000 0.741 104 K HN 0.450 nan 8.250 nan 0.000 0.452 105 S N -0.174 115.476 115.700 -0.083 0.000 2.540 105 S HA 0.464 4.937 4.470 0.005 0.000 0.275 105 S C -1.452 173.060 174.600 -0.146 0.000 1.123 105 S CA -0.885 57.223 58.200 -0.153 0.000 0.907 105 S CB 2.506 65.540 63.200 -0.277 0.000 1.081 105 S HN -0.067 nan 8.310 nan 0.000 0.476 106 V N 2.044 121.904 119.914 -0.091 0.000 2.876 106 V HA 0.745 4.868 4.120 0.005 0.000 0.312 106 V C -0.464 175.695 176.094 0.108 0.000 1.085 106 V CA -0.573 61.763 62.300 0.059 0.000 0.945 106 V CB 2.416 34.301 31.823 0.104 0.000 1.017 106 V HN 0.916 nan 8.190 nan 0.000 0.428 107 T N 2.400 117.062 114.554 0.180 0.000 2.893 107 T HA 0.664 5.017 4.350 0.005 0.000 0.293 107 T C -0.690 174.054 174.700 0.073 0.000 1.027 107 T CA -0.493 61.687 62.100 0.133 0.000 0.988 107 T CB 1.978 70.936 68.868 0.149 0.000 1.043 107 T HN 0.411 nan 8.240 nan 0.000 0.461 108 V N 3.263 123.172 119.914 -0.010 0.000 2.547 108 V HA 0.602 4.724 4.120 0.005 0.000 0.299 108 V C -0.437 175.556 176.094 -0.168 0.000 1.040 108 V CA -0.901 61.283 62.300 -0.192 0.000 0.913 108 V CB 1.456 33.110 31.823 -0.282 0.000 0.992 108 V HN 0.687 nan 8.190 nan 0.000 0.449 109 L N 2.662 123.758 121.223 -0.212 0.000 2.362 109 L HA 0.523 4.866 4.340 0.005 0.000 0.275 109 L C -0.874 175.904 176.870 -0.153 0.000 0.998 109 L CA -0.533 54.216 54.840 -0.152 0.000 0.820 109 L CB 2.090 44.070 42.059 -0.130 0.000 1.270 109 L HN 0.607 nan 8.230 nan 0.000 0.415 110 D N 2.404 122.729 120.400 -0.125 0.000 2.380 110 D HA 0.232 4.874 4.640 0.005 0.000 0.230 110 D C 0.400 176.624 176.300 -0.126 0.000 1.154 110 D CA -0.295 53.639 54.000 -0.110 0.000 0.859 110 D CB 1.489 42.233 40.800 -0.094 0.000 1.045 110 D HN 0.270 nan 8.370 nan 0.000 0.495 111 V N 2.210 122.032 119.914 -0.153 0.000 3.099 111 V HA 0.429 4.552 4.120 0.005 0.000 0.356 111 V C 1.745 177.643 176.094 -0.327 0.000 1.364 111 V CA 0.188 62.334 62.300 -0.256 0.000 1.229 111 V CB 0.225 31.843 31.823 -0.342 0.000 1.227 111 V HN 0.449 nan 8.190 nan 0.000 0.493 112 G N 1.640 110.340 108.800 -0.167 0.000 2.503 112 G HA2 -0.309 3.654 3.960 0.005 0.000 0.221 112 G HA3 -0.309 3.654 3.960 0.005 0.000 0.221 112 G C 0.857 175.524 174.900 -0.388 0.000 1.131 112 G CA 1.600 46.622 45.100 -0.131 0.000 0.756 112 G HN 0.618 nan 8.290 nan 0.000 0.572 113 D N 1.021 121.210 120.400 -0.352 0.000 2.123 113 D HA 0.011 4.654 4.640 0.005 0.000 0.196 113 D C 2.760 178.850 176.300 -0.351 0.000 0.992 113 D CA 1.335 55.157 54.000 -0.297 0.000 0.833 113 D CB -0.323 40.421 40.800 -0.093 0.000 0.954 113 D HN 0.353 nan 8.370 nan 0.000 0.455 114 A N 0.633 123.134 122.820 -0.531 0.000 1.894 114 A HA -0.334 3.989 4.320 0.005 0.000 0.220 114 A C 1.957 179.129 177.584 -0.686 0.000 1.237 114 A CA 1.974 53.557 52.037 -0.757 0.000 0.660 114 A CB -1.546 16.547 19.000 -1.511 0.000 0.835 114 A HN 0.347 nan 8.150 nan 0.000 0.461 115 Y N -1.277 118.653 120.300 -0.617 0.000 2.193 115 Y HA -0.237 4.316 4.550 0.005 0.000 0.285 115 Y C 2.208 178.090 175.900 -0.030 0.000 1.166 115 Y CA 1.482 59.371 58.100 -0.352 0.000 1.181 115 Y CB -0.950 37.257 38.460 -0.421 0.000 0.976 115 Y HN 0.334 nan 8.280 nan 0.000 0.520 116 F N -0.252 119.780 119.950 0.137 0.000 2.269 116 F HA -0.210 4.320 4.527 0.005 0.000 0.301 116 F C 2.424 178.301 175.800 0.128 0.000 1.082 116 F CA 1.055 59.140 58.000 0.142 0.000 1.360 116 F CB -1.342 37.724 39.000 0.110 0.000 1.041 116 F HN -0.058 nan 8.300 nan 0.000 0.512 117 S N -0.403 115.477 115.700 0.300 0.000 2.370 117 S HA -0.096 4.377 4.470 0.005 0.000 0.226 117 S C 0.984 175.719 174.600 0.224 0.000 1.033 117 S CA 0.672 59.012 58.200 0.234 0.000 1.011 117 S CB -0.524 62.808 63.200 0.221 0.000 0.852 117 S HN 0.006 nan 8.310 nan 0.000 0.457 118 V N 4.792 124.863 119.914 0.262 0.000 2.546 118 V HA 0.274 4.397 4.120 0.005 0.000 0.284 118 V C -1.932 174.290 176.094 0.213 0.000 1.050 118 V CA -2.054 60.383 62.300 0.228 0.000 0.981 118 V CB 0.894 32.877 31.823 0.267 0.000 0.990 118 V HN 0.213 nan 8.190 nan 0.000 0.474 119 P HA 0.318 nan 4.420 nan 0.000 0.278 119 P C -0.936 176.451 177.300 0.144 0.000 1.266 119 P CA -0.485 62.704 63.100 0.149 0.000 0.807 119 P CB 1.741 33.511 31.700 0.115 0.000 1.094 120 L N 0.957 122.260 121.223 0.133 0.000 2.334 120 L HA 0.358 4.701 4.340 0.005 0.000 0.276 120 L C 0.292 177.232 176.870 0.116 0.000 1.014 120 L CA -0.872 54.036 54.840 0.114 0.000 0.815 120 L CB 1.510 43.619 42.059 0.083 0.000 1.268 120 L HN 0.377 nan 8.230 nan 0.000 0.428 121 D N 3.008 123.479 120.400 0.117 0.000 2.648 121 D HA -0.131 4.512 4.640 0.005 0.000 0.229 121 D C 0.873 177.258 176.300 0.142 0.000 1.119 121 D CA 0.666 54.743 54.000 0.128 0.000 0.850 121 D CB 1.005 41.893 40.800 0.146 0.000 1.169 121 D HN 0.621 nan 8.370 nan 0.000 0.489 122 E N 2.303 122.568 120.200 0.108 0.000 2.153 122 E HA -0.158 4.195 4.350 0.005 0.000 0.194 122 E C 0.930 177.575 176.600 0.075 0.000 0.988 122 E CA 0.788 57.239 56.400 0.085 0.000 0.811 122 E CB 0.219 29.956 29.700 0.062 0.000 0.746 122 E HN 0.531 nan 8.360 nan 0.000 0.466 123 D N -0.323 120.137 120.400 0.100 0.000 2.317 123 D HA -0.076 4.567 4.640 0.005 0.000 0.211 123 D C 1.249 177.592 176.300 0.073 0.000 0.966 123 D CA 0.542 54.587 54.000 0.075 0.000 0.876 123 D CB 0.075 40.938 40.800 0.105 0.000 0.927 123 D HN 0.140 nan 8.370 nan 0.000 0.519 124 F N 1.395 121.338 119.950 -0.012 0.000 2.582 124 F HA 0.130 4.660 4.527 0.005 0.000 0.290 124 F C 2.161 177.892 175.800 -0.114 0.000 1.115 124 F CA 0.075 58.084 58.000 0.014 0.000 1.445 124 F CB 0.249 39.333 39.000 0.140 0.000 1.126 124 F HN -0.304 nan 8.300 nan 0.000 0.574 125 R N 1.243 121.797 120.500 0.090 0.000 2.165 125 R HA -0.299 4.044 4.340 0.005 0.000 0.254 125 R C 2.171 178.426 176.300 -0.075 0.000 1.153 125 R CA 2.510 58.633 56.100 0.040 0.000 0.971 125 R CB -0.683 29.656 30.300 0.066 0.000 0.878 125 R HN 0.413 nan 8.270 nan 0.000 0.449 126 K N -0.222 120.046 120.400 -0.221 0.000 2.059 126 K HA -0.244 4.079 4.320 0.005 0.000 0.212 126 K C 1.769 178.309 176.600 -0.100 0.000 1.050 126 K CA 2.189 58.363 56.287 -0.188 0.000 0.927 126 K CB -0.803 31.521 32.500 -0.293 0.000 0.714 126 K HN 0.184 nan 8.250 nan 0.000 0.447 127 Y N 2.469 122.634 120.300 -0.226 0.000 2.315 127 Y HA -0.146 4.407 4.550 0.005 0.000 0.288 127 Y C 2.554 178.365 175.900 -0.148 0.000 1.154 127 Y CA 1.379 59.222 58.100 -0.429 0.000 1.229 127 Y CB -1.311 36.615 38.460 -0.891 0.000 0.980 127 Y HN 0.412 nan 8.280 nan 0.000 0.540 128 T N -1.807 112.800 114.554 0.088 0.000 3.284 128 T HA 0.390 4.743 4.350 0.005 0.000 0.252 128 T C 0.814 175.776 174.700 0.437 0.000 1.144 128 T CA 0.085 62.354 62.100 0.280 0.000 1.021 128 T CB -0.883 68.139 68.868 0.256 0.000 0.984 128 T HN 0.265 nan 8.240 nan 0.000 0.545 129 A N 1.784 124.799 122.820 0.326 0.000 2.546 129 A HA 0.520 4.843 4.320 0.005 0.000 0.243 129 A C 0.002 177.800 177.584 0.356 0.000 1.063 129 A CA -0.493 51.719 52.037 0.293 0.000 0.757 129 A CB -0.608 18.502 19.000 0.183 0.000 0.991 129 A HN 0.791 nan 8.150 nan 0.000 0.503 130 F N -0.323 119.690 119.950 0.105 0.000 2.629 130 F HA 0.832 5.362 4.527 0.005 0.000 0.316 130 F C -0.297 175.511 175.800 0.013 0.000 1.081 130 F CA -0.823 57.202 58.000 0.041 0.000 0.954 130 F CB 1.749 40.769 39.000 0.033 0.000 1.337 130 F HN 0.282 nan 8.300 nan 0.000 0.474 131 T N 2.996 117.537 114.554 -0.022 0.000 2.847 131 T HA 0.474 4.827 4.350 0.005 0.000 0.291 131 T C -0.443 174.208 174.700 -0.083 0.000 0.998 131 T CA -0.387 61.621 62.100 -0.152 0.000 0.967 131 T CB 1.056 69.847 68.868 -0.127 0.000 0.954 131 T HN 0.535 nan 8.240 nan 0.000 0.441 132 I N 6.698 127.206 120.570 -0.105 0.000 2.363 132 I HA 0.227 4.399 4.170 0.005 0.000 0.292 132 I C -1.724 174.343 176.117 -0.082 0.000 1.075 132 I CA -2.022 59.252 61.300 -0.042 0.000 1.333 132 I CB 0.694 38.695 38.000 0.002 0.000 1.415 132 I HN 0.295 nan 8.210 nan 0.000 0.502 133 P HA 0.119 nan 4.420 nan 0.000 0.274 133 P C -0.710 176.551 177.300 -0.065 0.000 1.246 133 P CA -0.332 62.724 63.100 -0.073 0.000 0.795 133 P CB 1.313 32.972 31.700 -0.068 0.000 1.006 134 S N 0.772 116.436 115.700 -0.061 0.000 2.536 134 S HA 0.528 5.001 4.470 0.005 0.000 0.298 134 S C 0.069 174.643 174.600 -0.044 0.000 1.083 134 S CA -0.980 57.187 58.200 -0.054 0.000 0.995 134 S CB 0.582 63.749 63.200 -0.056 0.000 1.058 134 S HN 0.282 nan 8.310 nan 0.000 0.488 135 I N 2.763 123.310 120.570 -0.039 0.000 2.648 135 I HA 0.140 4.313 4.170 0.005 0.000 0.284 135 I C 1.126 177.227 176.117 -0.028 0.000 1.153 135 I CA 0.190 61.471 61.300 -0.032 0.000 1.426 135 I CB -0.105 37.878 38.000 -0.028 0.000 1.381 135 I HN 1.037 nan 8.210 nan 0.000 0.571 136 N N 4.667 123.353 118.700 -0.024 0.000 2.741 136 N HA -0.267 4.476 4.740 0.005 0.000 0.251 136 N C 0.219 175.715 175.510 -0.023 0.000 1.112 136 N CA 1.161 54.199 53.050 -0.021 0.000 0.750 136 N CB -0.833 37.643 38.487 -0.018 0.000 1.119 136 N HN 0.851 nan 8.380 nan 0.000 0.561 137 N N -1.813 116.870 118.700 -0.028 0.000 2.753 137 N HA -0.260 4.483 4.740 0.005 0.000 0.251 137 N C 0.726 176.216 175.510 -0.033 0.000 1.097 137 N CA 1.259 54.289 53.050 -0.032 0.000 0.786 137 N CB -1.092 37.379 38.487 -0.028 0.000 1.137 137 N HN 0.616 nan 8.380 nan 0.000 0.566 138 E N 0.476 120.657 120.200 -0.032 0.000 2.130 138 E HA -0.046 4.307 4.350 0.005 0.000 0.196 138 E C 0.123 176.701 176.600 -0.037 0.000 0.998 138 E CA 1.611 57.992 56.400 -0.032 0.000 0.806 138 E CB 0.124 29.806 29.700 -0.029 0.000 0.738 138 E HN 0.507 nan 8.360 nan 0.000 0.459 139 T N 1.467 115.994 114.554 -0.044 0.000 2.907 139 T HA 0.422 4.775 4.350 0.005 0.000 0.292 139 T C -2.628 172.035 174.700 -0.062 0.000 1.043 139 T CA -1.503 60.566 62.100 -0.053 0.000 1.003 139 T CB 1.972 70.806 68.868 -0.057 0.000 1.084 139 T HN -0.013 nan 8.240 nan 0.000 0.483 140 P HA 0.248 nan 4.420 nan 0.000 0.271 140 P C 0.325 177.566 177.300 -0.098 0.000 1.244 140 P CA -0.239 62.813 63.100 -0.080 0.000 0.793 140 P CB 0.316 31.965 31.700 -0.085 0.000 0.984 141 G N 0.168 108.902 108.800 -0.109 0.000 2.634 141 G HA2 0.426 4.389 3.960 0.005 0.000 0.255 141 G HA3 0.426 4.389 3.960 0.005 0.000 0.255 141 G C -0.161 174.628 174.900 -0.184 0.000 1.205 141 G CA -0.833 44.189 45.100 -0.131 0.000 0.884 141 G HN 0.437 nan 8.290 nan 0.000 0.549 142 I N 1.270 121.710 120.570 -0.217 0.000 2.291 142 I HA 0.280 4.453 4.170 0.005 0.000 0.290 142 I C 0.278 176.088 176.117 -0.512 0.000 1.050 142 I CA -0.476 60.613 61.300 -0.352 0.000 1.245 142 I CB 0.820 38.645 38.000 -0.292 0.000 1.405 142 I HN 0.147 nan 8.210 nan 0.000 0.478 143 R N 6.035 126.194 120.500 -0.569 0.000 2.312 143 R HA 0.578 4.921 4.340 0.005 0.000 0.311 143 R C -1.288 174.569 176.300 -0.739 0.000 1.004 143 R CA -0.603 55.158 56.100 -0.565 0.000 0.902 143 R CB 1.534 31.631 30.300 -0.339 0.000 1.073 143 R HN 0.435 nan 8.270 nan 0.000 0.457 144 Y N 0.098 119.978 120.300 -0.700 0.000 2.669 144 Y HA 0.292 4.845 4.550 0.005 0.000 0.335 144 Y C -0.083 175.656 175.900 -0.268 0.000 1.116 144 Y CA -0.924 56.846 58.100 -0.550 0.000 1.081 144 Y CB 2.031 40.067 38.460 -0.706 0.000 1.297 144 Y HN 0.455 nan 8.280 nan 0.000 0.484 145 Q N -0.299 119.652 119.800 0.251 0.000 2.353 145 Q HA 0.476 4.819 4.340 0.005 0.000 0.275 145 Q C -2.112 174.065 176.000 0.296 0.000 1.029 145 Q CA -1.022 54.992 55.803 0.350 0.000 0.848 145 Q CB 1.814 30.670 28.738 0.196 0.000 1.390 145 Q HN 0.601 nan 8.270 nan 0.000 0.401 146 Y N 1.513 121.948 120.300 0.225 0.000 2.385 146 Y HA 0.123 4.675 4.550 0.005 0.000 0.346 146 Y C 0.704 176.656 175.900 0.086 0.000 1.270 146 Y CA 0.796 58.974 58.100 0.130 0.000 1.472 146 Y CB 0.844 39.359 38.460 0.091 0.000 1.354 146 Y HN 0.827 nan 8.280 nan 0.000 0.611 147 N N -0.992 117.841 118.700 0.221 0.000 2.239 147 N HA 0.142 4.885 4.740 0.005 0.000 0.208 147 N C -0.691 174.923 175.510 0.174 0.000 1.200 147 N CA 0.096 53.234 53.050 0.147 0.000 0.895 147 N CB 0.884 39.421 38.487 0.082 0.000 1.085 147 N HN 0.340 nan 8.380 nan 0.000 0.500 148 V N -1.555 118.511 119.914 0.254 0.000 3.302 148 V HA 0.523 4.646 4.120 0.005 0.000 0.304 148 V C -0.112 176.136 176.094 0.256 0.000 1.209 148 V CA -1.154 61.307 62.300 0.269 0.000 1.032 148 V CB 0.822 32.850 31.823 0.341 0.000 1.219 148 V HN -0.102 nan 8.190 nan 0.000 0.469 149 L N 3.210 124.582 121.223 0.247 0.000 2.313 149 L HA 0.421 4.763 4.340 0.005 0.000 0.282 149 L C -2.136 174.759 176.870 0.040 0.000 1.092 149 L CA -1.421 53.498 54.840 0.133 0.000 0.831 149 L CB 1.104 43.299 42.059 0.226 0.000 1.159 149 L HN 0.552 nan 8.230 nan 0.000 0.442 150 P HA 0.096 nan 4.420 nan 0.000 0.274 150 P C -1.224 175.807 177.300 -0.449 0.000 1.237 150 P CA -0.546 62.120 63.100 -0.723 0.000 0.793 150 P CB 0.881 31.697 31.700 -1.474 0.000 0.977 151 Q N 0.092 119.747 119.800 -0.243 0.000 2.259 151 Q HA 0.450 4.793 4.340 0.005 0.000 0.249 151 Q C 0.963 176.976 176.000 0.021 0.000 0.914 151 Q CA -0.095 55.577 55.803 -0.218 0.000 0.904 151 Q CB 0.752 29.418 28.738 -0.120 0.000 1.213 151 Q HN 0.877 nan 8.270 nan 0.000 0.428 152 G N 1.559 110.340 108.800 -0.032 0.000 2.157 152 G HA2 -0.237 3.726 3.960 0.005 0.000 0.239 152 G HA3 -0.237 3.726 3.960 0.005 0.000 0.239 152 G C -0.849 174.179 174.900 0.214 0.000 0.982 152 G CA -0.200 45.026 45.100 0.209 0.000 0.650 152 G HN 0.624 nan 8.290 nan 0.000 0.527 153 W N 2.024 123.080 121.300 -0.408 0.000 2.469 153 W HA 0.633 5.295 4.660 0.005 0.000 0.320 153 W C 1.373 177.648 176.519 -0.406 0.000 1.086 153 W CA -0.958 56.067 57.345 -0.534 0.000 1.211 153 W CB 1.010 29.988 29.460 -0.803 0.000 1.298 153 W HN 0.129 nan 8.180 nan 0.000 0.525 154 K N 2.691 122.719 120.400 -0.619 0.000 2.217 154 K HA 0.012 4.335 4.320 0.005 0.000 0.202 154 K C 1.597 177.572 176.600 -1.043 0.000 1.051 154 K CA 1.611 57.500 56.287 -0.664 0.000 0.952 154 K CB -0.442 31.796 32.500 -0.438 0.000 0.736 154 K HN 0.633 nan 8.250 nan 0.000 0.453 155 G N 0.784 108.433 108.800 -1.918 0.000 2.422 155 G HA2 -0.187 3.776 3.960 0.005 0.000 0.218 155 G HA3 -0.187 3.776 3.960 0.005 0.000 0.218 155 G C 1.347 175.492 174.900 -1.258 0.000 1.140 155 G CA 0.640 44.421 45.100 -2.197 0.000 0.775 155 G HN 0.338 nan 8.290 nan 0.000 0.545 156 S N 1.749 117.035 115.700 -0.689 0.000 2.351 156 S HA -0.088 4.385 4.470 0.005 0.000 0.220 156 S C 0.156 174.666 174.600 -0.149 0.000 1.035 156 S CA 1.672 59.689 58.200 -0.304 0.000 1.031 156 S CB -0.893 61.906 63.200 -0.668 0.000 0.928 156 S HN 0.307 nan 8.310 nan 0.000 0.433 157 P HA -0.004 nan 4.420 nan 0.000 0.218 157 P C 1.336 178.585 177.300 -0.084 0.000 1.148 157 P CA 1.334 64.484 63.100 0.085 0.000 0.822 157 P CB -0.109 31.542 31.700 -0.083 0.000 0.784 158 A N -0.179 122.397 122.820 -0.406 0.000 1.845 158 A HA -0.185 4.138 4.320 0.005 0.000 0.215 158 A C 2.166 179.547 177.584 -0.338 0.000 1.195 158 A CA 1.622 53.341 52.037 -0.530 0.000 0.616 158 A CB -1.675 16.606 19.000 -1.198 0.000 0.832 158 A HN 0.109 nan 8.150 nan 0.000 0.443 159 I N -2.129 118.240 120.570 -0.335 0.000 2.567 159 I HA -0.185 3.988 4.170 0.005 0.000 0.257 159 I C 2.077 178.197 176.117 0.005 0.000 1.184 159 I CA 1.160 62.387 61.300 -0.122 0.000 1.451 159 I CB -0.141 37.829 38.000 -0.051 0.000 1.089 159 I HN 0.418 nan 8.210 nan 0.000 0.441 160 F N 0.714 120.616 119.950 -0.081 0.000 2.754 160 F HA 0.014 4.545 4.527 0.005 0.000 0.297 160 F C 2.325 178.051 175.800 -0.124 0.000 1.122 160 F CA 0.280 58.231 58.000 -0.082 0.000 1.400 160 F CB -0.081 38.873 39.000 -0.076 0.000 1.117 160 F HN -0.058 nan 8.300 nan 0.000 0.587 161 Q N 1.123 120.944 119.800 0.035 0.000 1.978 161 Q HA -0.276 4.067 4.340 0.005 0.000 0.211 161 Q C 2.524 178.460 176.000 -0.107 0.000 1.013 161 Q CA 2.668 58.456 55.803 -0.025 0.000 0.869 161 Q CB -1.018 27.676 28.738 -0.073 0.000 0.953 161 Q HN 0.544 nan 8.270 nan 0.000 0.415 162 S N -0.151 115.465 115.700 -0.140 0.000 2.460 162 S HA -0.256 4.217 4.470 0.005 0.000 0.241 162 S C 2.153 176.604 174.600 -0.249 0.000 1.051 162 S CA 2.463 60.569 58.200 -0.157 0.000 1.223 162 S CB -1.140 61.976 63.200 -0.140 0.000 1.160 162 S HN 0.411 nan 8.310 nan 0.000 0.424 163 S N 1.765 117.216 115.700 -0.416 0.000 2.400 163 S HA -0.209 4.264 4.470 0.005 0.000 0.234 163 S C 1.816 176.083 174.600 -0.555 0.000 1.049 163 S CA 1.873 59.724 58.200 -0.582 0.000 1.039 163 S CB -0.721 61.905 63.200 -0.957 0.000 0.856 163 S HN 0.503 nan 8.310 nan 0.000 0.465 164 M N 2.160 121.494 119.600 -0.444 0.000 2.082 164 M HA -0.166 4.317 4.480 0.005 0.000 0.258 164 M C 2.407 178.618 176.300 -0.148 0.000 1.071 164 M CA 2.418 57.634 55.300 -0.140 0.000 1.103 164 M CB -1.613 31.027 32.600 0.066 0.000 1.307 164 M HN 0.556 nan 8.290 nan 0.000 0.409 165 T N -0.311 114.176 114.554 -0.111 0.000 2.570 165 T HA -0.313 4.040 4.350 0.005 0.000 0.266 165 T C 1.716 176.381 174.700 -0.059 0.000 1.071 165 T CA 2.605 64.669 62.100 -0.061 0.000 1.172 165 T CB -1.143 67.696 68.868 -0.047 0.000 0.864 165 T HN 0.663 nan 8.240 nan 0.000 0.421 166 K N 1.521 121.866 120.400 -0.091 0.000 2.074 166 K HA -0.086 4.237 4.320 0.005 0.000 0.209 166 K C 2.475 179.047 176.600 -0.046 0.000 1.048 166 K CA 1.946 58.208 56.287 -0.043 0.000 0.926 166 K CB -0.877 31.598 32.500 -0.042 0.000 0.713 166 K HN 0.470 nan 8.250 nan 0.000 0.444 167 I N 1.347 121.753 120.570 -0.273 0.000 2.248 167 I HA -0.270 3.903 4.170 0.005 0.000 0.248 167 I C 2.338 178.473 176.117 0.029 0.000 1.107 167 I CA 1.371 62.409 61.300 -0.436 0.000 1.373 167 I CB -0.228 37.294 38.000 -0.798 0.000 1.055 167 I HN 0.195 nan 8.210 nan 0.000 0.418 168 L N -0.432 120.815 121.223 0.039 0.000 2.354 168 L HA -0.044 4.299 4.340 0.005 0.000 0.212 168 L C 2.353 179.328 176.870 0.175 0.000 1.091 168 L CA 0.352 55.285 54.840 0.156 0.000 0.828 168 L CB -0.437 41.670 42.059 0.080 0.000 0.973 168 L HN 0.225 nan 8.230 nan 0.000 0.461 169 E N 1.283 121.552 120.200 0.116 0.000 2.119 169 E HA -0.283 4.070 4.350 0.005 0.000 0.221 169 E C -0.819 175.836 176.600 0.091 0.000 1.062 169 E CA 2.256 58.710 56.400 0.091 0.000 0.894 169 E CB -0.762 28.982 29.700 0.073 0.000 0.785 169 E HN 0.260 nan 8.360 nan 0.000 0.472 170 P HA -0.147 nan 4.420 nan 0.000 0.225 170 P C 0.363 177.655 177.300 -0.012 0.000 1.141 170 P CA 1.089 64.207 63.100 0.031 0.000 0.774 170 P CB -0.086 31.640 31.700 0.044 0.000 0.760 171 F N -1.226 118.645 119.950 -0.132 0.000 2.667 171 F HA 0.207 4.737 4.527 0.005 0.000 0.288 171 F C 1.960 177.731 175.800 -0.047 0.000 1.086 171 F CA -0.004 57.923 58.000 -0.121 0.000 1.297 171 F CB 0.278 39.205 39.000 -0.121 0.000 1.059 171 F HN -0.359 nan 8.300 nan 0.000 0.624 172 R N 0.436 121.021 120.500 0.142 0.000 2.115 172 R HA -0.074 4.269 4.340 0.005 0.000 0.230 172 R C 1.761 178.046 176.300 -0.025 0.000 1.111 172 R CA 1.169 57.312 56.100 0.073 0.000 0.976 172 R CB -0.231 30.119 30.300 0.083 0.000 0.870 172 R HN 0.162 nan 8.270 nan 0.000 0.445 173 K N 0.854 121.233 120.400 -0.034 0.000 2.067 173 K HA -0.102 4.221 4.320 0.005 0.000 0.203 173 K C 1.967 178.502 176.600 -0.109 0.000 1.048 173 K CA 0.890 57.146 56.287 -0.052 0.000 0.954 173 K CB -0.283 32.203 32.500 -0.025 0.000 0.737 173 K HN 0.214 nan 8.250 nan 0.000 0.444 174 Q N 0.952 120.654 119.800 -0.162 0.000 2.364 174 Q HA -0.101 4.242 4.340 0.005 0.000 0.209 174 Q C -0.432 175.372 176.000 -0.327 0.000 0.977 174 Q CA 1.028 56.695 55.803 -0.227 0.000 0.885 174 Q CB 0.130 28.712 28.738 -0.259 0.000 0.941 174 Q HN 0.218 nan 8.270 nan 0.000 0.464 175 N N -0.011 118.462 118.700 -0.378 0.000 2.697 175 N HA 0.126 4.869 4.740 0.005 0.000 0.253 175 N C -2.530 172.872 175.510 -0.180 0.000 1.604 175 N CA -0.728 52.111 53.050 -0.353 0.000 0.772 175 N CB 1.722 39.818 38.487 -0.653 0.000 1.267 175 N HN 0.080 nan 8.380 nan 0.000 0.510 176 P HA 0.002 nan 4.420 nan 0.000 0.256 176 P C -0.455 176.822 177.300 -0.039 0.000 1.335 176 P CA 0.575 63.643 63.100 -0.054 0.000 0.808 176 P CB 0.043 31.717 31.700 -0.043 0.000 1.305 177 D N -1.491 118.879 120.400 -0.050 0.000 2.389 177 D HA 0.087 4.729 4.640 0.005 0.000 0.206 177 D C 0.780 177.078 176.300 -0.003 0.000 1.055 177 D CA -0.022 53.961 54.000 -0.029 0.000 0.856 177 D CB -0.080 40.698 40.800 -0.036 0.000 0.957 177 D HN 0.158 nan 8.370 nan 0.000 0.509 178 I N 0.656 121.231 120.570 0.008 0.000 2.607 178 I HA 0.359 4.532 4.170 0.005 0.000 0.305 178 I C -0.663 175.499 176.117 0.076 0.000 0.995 178 I CA -1.530 59.810 61.300 0.067 0.000 1.148 178 I CB 2.551 40.630 38.000 0.132 0.000 1.323 178 I HN -0.119 nan 8.210 nan 0.000 0.461 179 V N 6.706 126.671 119.914 0.085 0.000 2.581 179 V HA 0.580 4.703 4.120 0.005 0.000 0.303 179 V C -0.655 175.500 176.094 0.102 0.000 1.041 179 V CA -0.415 61.926 62.300 0.069 0.000 0.907 179 V CB 1.866 33.704 31.823 0.025 0.000 0.994 179 V HN 0.501 nan 8.190 nan 0.000 0.442 180 I N 6.524 127.150 120.570 0.094 0.000 2.503 180 I HA 0.337 4.510 4.170 0.005 0.000 0.282 180 I C -0.834 175.350 176.117 0.112 0.000 1.059 180 I CA -0.239 61.128 61.300 0.112 0.000 1.081 180 I CB 1.541 39.607 38.000 0.110 0.000 1.210 180 I HN 0.655 nan 8.210 nan 0.000 0.450 181 C N 6.399 125.796 119.300 0.162 0.000 2.329 181 C HA 0.494 4.957 4.460 0.005 0.000 0.329 181 C C -0.034 175.132 174.990 0.294 0.000 1.275 181 C CA -0.167 58.967 59.018 0.193 0.000 1.726 181 C CB 1.359 29.203 27.740 0.172 0.000 2.291 181 C HN 0.843 nan 8.230 nan 0.000 0.514 182 Q N 3.679 123.626 119.800 0.246 0.000 2.282 182 Q HA 0.528 4.871 4.340 0.005 0.000 0.260 182 Q C -1.954 174.244 176.000 0.330 0.000 0.964 182 Q CA -0.451 55.502 55.803 0.250 0.000 0.880 182 Q CB 1.494 30.307 28.738 0.125 0.000 1.286 182 Q HN 0.853 nan 8.270 nan 0.000 0.445 183 Y N 5.441 125.883 120.300 0.237 0.000 2.298 183 Y HA 0.320 4.873 4.550 0.005 0.000 0.322 183 Y C -0.407 175.626 175.900 0.222 0.000 1.138 183 Y CA -0.553 57.669 58.100 0.203 0.000 1.127 183 Y CB 0.927 39.532 38.460 0.243 0.000 1.178 183 Y HN 1.041 nan 8.280 nan 0.000 0.428 184 M N 1.973 121.413 119.600 -0.265 0.000 7.319 184 M HA -0.353 4.129 4.480 0.005 0.000 0.116 184 M C 0.351 176.701 176.300 0.083 0.000 0.480 184 M CA 2.274 57.495 55.300 -0.131 0.000 1.311 184 M CB -0.844 31.788 32.600 0.052 0.000 0.421 184 M HN 0.770 nan 8.290 nan 0.000 0.290 185 D N 0.756 121.235 120.400 0.132 0.000 2.371 185 D HA 0.129 4.772 4.640 0.005 0.000 0.234 185 D C -0.379 175.982 176.300 0.101 0.000 1.049 185 D CA 0.557 54.654 54.000 0.161 0.000 0.907 185 D CB -0.528 40.319 40.800 0.079 0.000 0.891 185 D HN 0.305 nan 8.370 nan 0.000 0.531 186 D N 0.159 120.659 120.400 0.166 0.000 2.181 186 D HA 0.400 5.043 4.640 0.005 0.000 0.248 186 D C -0.623 175.676 176.300 -0.003 0.000 1.020 186 D CA -0.573 53.459 54.000 0.053 0.000 0.891 186 D CB 1.915 42.806 40.800 0.151 0.000 1.187 186 D HN -0.129 nan 8.370 nan 0.000 0.443 187 L N 3.087 124.202 121.223 -0.180 0.000 2.406 187 L HA 0.331 4.674 4.340 0.005 0.000 0.270 187 L C -1.635 175.127 176.870 -0.181 0.000 0.982 187 L CA -0.562 54.226 54.840 -0.087 0.000 0.843 187 L CB 0.782 42.791 42.059 -0.084 0.000 1.225 187 L HN 0.266 nan 8.230 nan 0.000 0.412 188 Y N 3.904 124.260 120.300 0.094 0.000 2.330 188 Y HA 0.684 5.237 4.550 0.005 0.000 0.336 188 Y C -0.122 175.821 175.900 0.072 0.000 1.036 188 Y CA -0.707 57.447 58.100 0.090 0.000 1.125 188 Y CB 1.705 40.228 38.460 0.105 0.000 1.194 188 Y HN 0.227 nan 8.280 nan 0.000 0.469 189 V N 2.372 122.404 119.914 0.197 0.000 2.623 189 V HA 0.812 4.935 4.120 0.005 0.000 0.304 189 V C -0.118 176.092 176.094 0.192 0.000 1.054 189 V CA -0.882 61.515 62.300 0.162 0.000 0.882 189 V CB 1.817 33.703 31.823 0.105 0.000 1.002 189 V HN 0.913 nan 8.190 nan 0.000 0.424 190 G N 2.273 111.171 108.800 0.162 0.000 2.707 190 G HA2 0.725 4.688 3.960 0.005 0.000 0.299 190 G HA3 0.725 4.688 3.960 0.005 0.000 0.299 190 G C -0.589 174.377 174.900 0.110 0.000 1.442 190 G CA -0.137 45.041 45.100 0.131 0.000 1.009 190 G HN 0.946 nan 8.290 nan 0.000 0.515 191 S N 0.292 116.058 115.700 0.110 0.000 2.709 191 S HA 0.612 5.085 4.470 0.005 0.000 0.302 191 S C -0.333 174.267 174.600 -0.000 0.000 1.127 191 S CA -0.709 57.545 58.200 0.090 0.000 0.905 191 S CB 2.378 65.701 63.200 0.206 0.000 1.151 191 S HN 0.289 nan 8.310 nan 0.000 0.510 192 D N 0.121 120.526 120.400 0.009 0.000 2.369 192 D HA 0.285 4.928 4.640 0.005 0.000 0.211 192 D C 0.023 176.320 176.300 -0.004 0.000 1.077 192 D CA -0.168 53.822 54.000 -0.016 0.000 0.842 192 D CB 0.024 40.815 40.800 -0.015 0.000 0.947 192 D HN 0.213 nan 8.370 nan 0.000 0.509 193 L N 1.639 122.882 121.223 0.033 0.000 2.483 193 L HA 0.095 4.437 4.340 0.005 0.000 0.275 193 L C 1.157 178.055 176.870 0.046 0.000 1.220 193 L CA 0.362 55.235 54.840 0.056 0.000 0.833 193 L CB -0.055 42.069 42.059 0.109 0.000 1.102 193 L HN 0.233 nan 8.230 nan 0.000 0.490 194 E N 1.786 122.016 120.200 0.049 0.000 2.418 194 E HA -0.075 4.278 4.350 0.005 0.000 0.261 194 E C 1.258 177.918 176.600 0.099 0.000 1.070 194 E CA -0.236 56.192 56.400 0.047 0.000 0.931 194 E CB 0.727 30.451 29.700 0.040 0.000 0.954 194 E HN 0.603 nan 8.360 nan 0.000 0.439 195 I N 3.653 124.278 120.570 0.092 0.000 2.367 195 I HA -0.268 3.904 4.170 0.005 0.000 0.256 195 I C 1.531 177.748 176.117 0.167 0.000 1.132 195 I CA 1.954 63.351 61.300 0.160 0.000 1.397 195 I CB -0.327 37.748 38.000 0.125 0.000 1.074 195 I HN 0.736 nan 8.210 nan 0.000 0.435 196 G N -0.341 108.525 108.800 0.111 0.000 2.556 196 G HA2 -0.320 3.643 3.960 0.005 0.000 0.215 196 G HA3 -0.320 3.643 3.960 0.005 0.000 0.215 196 G C 1.403 176.357 174.900 0.090 0.000 1.258 196 G CA 0.741 45.891 45.100 0.084 0.000 0.811 196 G HN 0.491 nan 8.290 nan 0.000 0.557 197 Q N -0.685 119.169 119.800 0.091 0.000 2.437 197 Q HA -0.096 4.247 4.340 0.005 0.000 0.210 197 Q C 1.994 178.065 176.000 0.119 0.000 0.972 197 Q CA 1.076 56.929 55.803 0.084 0.000 0.903 197 Q CB -0.063 28.716 28.738 0.069 0.000 0.967 197 Q HN 0.774 nan 8.270 nan 0.000 0.486 198 H N 0.093 119.192 119.070 0.048 0.000 2.266 198 H HA 0.052 4.611 4.556 0.005 0.000 0.309 198 H C 1.736 177.099 175.328 0.058 0.000 1.054 198 H CA 1.781 57.864 56.048 0.057 0.000 1.328 198 H CB 0.064 29.858 29.762 0.055 0.000 1.407 198 H HN 0.035 nan 8.280 nan 0.000 0.508 199 R N -0.541 119.929 120.500 -0.050 0.000 2.174 199 R HA -0.166 4.177 4.340 0.005 0.000 0.253 199 R C 2.144 178.391 176.300 -0.088 0.000 1.165 199 R CA 1.991 58.026 56.100 -0.109 0.000 0.984 199 R CB -0.475 29.840 30.300 0.026 0.000 0.873 199 R HN 0.471 nan 8.270 nan 0.000 0.456 200 T N 0.421 114.958 114.554 -0.027 0.000 2.812 200 T HA -0.087 4.266 4.350 0.005 0.000 0.264 200 T C 1.669 176.373 174.700 0.006 0.000 1.042 200 T CA 1.053 63.152 62.100 -0.000 0.000 1.140 200 T CB -0.044 68.840 68.868 0.027 0.000 0.870 200 T HN 0.049 nan 8.240 nan 0.000 0.445 201 K N 0.737 121.143 120.400 0.010 0.000 2.155 201 K HA 0.124 4.447 4.320 0.005 0.000 0.203 201 K C 1.988 178.605 176.600 0.027 0.000 1.052 201 K CA 0.527 56.877 56.287 0.106 0.000 0.948 201 K CB -0.481 32.117 32.500 0.163 0.000 0.728 201 K HN 0.190 nan 8.250 nan 0.000 0.448 202 I N 1.040 121.524 120.570 -0.143 0.000 2.110 202 I HA -0.189 3.984 4.170 0.005 0.000 0.236 202 I C 2.101 178.136 176.117 -0.138 0.000 1.068 202 I CA 1.323 62.505 61.300 -0.195 0.000 1.333 202 I CB -0.922 36.907 38.000 -0.284 0.000 1.054 202 I HN 0.298 nan 8.210 nan 0.000 0.402 203 E N 0.631 120.773 120.200 -0.097 0.000 2.209 203 E HA -0.268 4.084 4.350 0.005 0.000 0.196 203 E C 2.000 178.577 176.600 -0.038 0.000 0.993 203 E CA 1.173 57.538 56.400 -0.058 0.000 0.819 203 E CB 0.044 29.723 29.700 -0.034 0.000 0.745 203 E HN 0.519 nan 8.360 nan 0.000 0.477 204 E N 0.233 120.423 120.200 -0.017 0.000 2.015 204 E HA -0.168 4.185 4.350 0.005 0.000 0.191 204 E C 2.254 178.841 176.600 -0.022 0.000 0.991 204 E CA 0.612 57.033 56.400 0.034 0.000 0.802 204 E CB -0.193 29.586 29.700 0.132 0.000 0.759 204 E HN 0.144 nan 8.360 nan 0.000 0.447 205 L N 1.970 123.069 121.223 -0.206 0.000 2.013 205 L HA -0.243 4.100 4.340 0.005 0.000 0.212 205 L C 2.560 179.316 176.870 -0.190 0.000 1.073 205 L CA 2.276 56.819 54.840 -0.495 0.000 0.753 205 L CB -1.128 40.383 42.059 -0.913 0.000 0.890 205 L HN 0.257 nan 8.230 nan 0.000 0.432 206 R N -0.393 120.016 120.500 -0.152 0.000 2.134 206 R HA -0.255 4.088 4.340 0.005 0.000 0.248 206 R C 2.272 178.546 176.300 -0.044 0.000 1.143 206 R CA 2.406 58.449 56.100 -0.095 0.000 0.957 206 R CB -0.210 30.042 30.300 -0.079 0.000 0.867 206 R HN 0.606 nan 8.270 nan 0.000 0.441 207 Q N -1.271 118.523 119.800 -0.010 0.000 2.046 207 Q HA -0.222 4.121 4.340 0.005 0.000 0.200 207 Q C 2.073 178.115 176.000 0.070 0.000 0.975 207 Q CA 1.668 57.488 55.803 0.028 0.000 0.836 207 Q CB -0.295 28.468 28.738 0.042 0.000 0.896 207 Q HN 0.547 nan 8.270 nan 0.000 0.428 208 H N 0.659 119.731 119.070 0.003 0.000 2.466 208 H HA -0.135 4.424 4.556 0.005 0.000 0.297 208 H C 1.555 176.965 175.328 0.137 0.000 1.113 208 H CA 1.490 57.578 56.048 0.065 0.000 1.273 208 H CB -0.069 29.708 29.762 0.025 0.000 1.371 208 H HN 0.142 nan 8.280 nan 0.000 0.528 209 L N -1.260 119.912 121.223 -0.086 0.000 2.145 209 L HA -0.054 4.289 4.340 0.005 0.000 0.201 209 L C 2.029 178.905 176.870 0.011 0.000 1.075 209 L CA 0.226 55.001 54.840 -0.108 0.000 0.773 209 L CB -0.288 41.697 42.059 -0.124 0.000 0.936 209 L HN 0.202 nan 8.230 nan 0.000 0.451 210 L N 0.379 121.603 121.223 0.003 0.000 2.197 210 L HA -0.232 4.111 4.340 0.005 0.000 0.215 210 L C 2.600 179.498 176.870 0.046 0.000 1.095 210 L CA 1.504 56.356 54.840 0.020 0.000 0.764 210 L CB -1.103 40.960 42.059 0.007 0.000 0.897 210 L HN 0.233 nan 8.230 nan 0.000 0.436 211 R N -0.774 119.759 120.500 0.055 0.000 2.097 211 R HA -0.237 4.106 4.340 0.005 0.000 0.236 211 R C 2.086 178.392 176.300 0.010 0.000 1.135 211 R CA 2.056 58.168 56.100 0.021 0.000 0.934 211 R CB -0.862 29.448 30.300 0.017 0.000 0.846 211 R HN 0.338 nan 8.270 nan 0.000 0.431 212 W N -0.390 120.846 121.300 -0.105 0.000 2.425 212 W HA 0.250 4.913 4.660 0.005 0.000 0.277 212 W C 0.946 177.444 176.519 -0.036 0.000 1.231 212 W CA 1.458 58.762 57.345 -0.069 0.000 1.248 212 W CB -0.254 29.157 29.460 -0.081 0.000 1.117 212 W HN 0.512 nan 8.180 nan 0.000 0.568 234 L N 0.819 121.857 121.223 -0.309 0.000 2.424 234 L HA 0.499 4.841 4.340 0.005 0.000 0.258 234 L C -0.900 175.628 176.870 -0.571 0.000 0.995 234 L CA -0.453 54.246 54.840 -0.236 0.000 0.821 234 L CB 1.560 43.649 42.059 0.050 0.000 1.383 234 L HN 0.461 nan 8.230 nan 0.000 0.410 235 H N 1.291 120.432 119.070 0.118 0.000 2.651 235 H HA 0.247 4.806 4.556 0.005 0.000 0.252 235 H C -2.172 172.891 175.328 -0.442 0.000 1.365 235 H CA -1.467 54.530 56.048 -0.085 0.000 1.539 235 H CB 1.256 30.998 29.762 -0.033 0.000 1.621 235 H HN 0.302 nan 8.280 nan 0.000 0.526 236 P HA -0.163 nan 4.420 nan 0.000 0.218 236 P C 1.326 178.077 177.300 -0.915 0.000 1.146 236 P CA 1.270 63.672 63.100 -1.163 0.000 0.813 236 P CB 0.332 31.666 31.700 -0.610 0.000 0.778 237 D N -1.491 118.620 120.400 -0.483 0.000 2.363 237 D HA -0.091 4.552 4.640 0.005 0.000 0.226 237 D C 1.052 177.201 176.300 -0.252 0.000 1.020 237 D CA 0.686 54.505 54.000 -0.302 0.000 0.892 237 D CB -0.180 40.516 40.800 -0.173 0.000 0.900 237 D HN 0.098 nan 8.370 nan 0.000 0.531 238 K N 0.065 120.254 120.400 -0.351 0.000 2.402 238 K HA 0.134 4.457 4.320 0.005 0.000 0.204 238 K C 0.068 176.701 176.600 0.055 0.000 1.056 238 K CA -0.054 56.164 56.287 -0.115 0.000 1.069 238 K CB 0.951 33.459 32.500 0.013 0.000 0.888 238 K HN 0.347 nan 8.250 nan 0.000 0.546 239 W N 0.284 121.620 121.300 0.059 0.000 3.022 239 W HA 0.419 5.082 4.660 0.005 0.000 0.335 239 W C 0.077 176.624 176.519 0.047 0.000 1.133 239 W CA -0.860 56.528 57.345 0.071 0.000 1.219 239 W CB 0.532 30.056 29.460 0.107 0.000 1.409 239 W HN -0.083 nan 8.180 nan 0.000 0.507 240 T N -1.918 112.834 114.554 0.329 0.000 3.853 240 T HA 0.265 4.618 4.350 0.005 0.000 0.296 240 T C -0.429 174.401 174.700 0.217 0.000 0.928 240 T CA 0.630 62.867 62.100 0.228 0.000 1.190 240 T CB 0.956 69.898 68.868 0.123 0.000 1.066 240 T HN 0.837 nan 8.240 nan 0.000 0.458 241 V N 0.764 120.788 119.914 0.183 0.000 3.155 241 V HA 0.645 4.768 4.120 0.005 0.000 0.272 241 V C -2.520 173.658 176.094 0.141 0.000 1.639 241 V CA -0.578 61.818 62.300 0.161 0.000 1.006 241 V CB 2.274 34.202 31.823 0.175 0.000 1.244 241 V HN 0.629 nan 8.190 nan 0.000 0.458 242 Q N 4.829 124.707 119.800 0.130 0.000 2.433 242 Q HA 0.722 5.065 4.340 0.005 0.000 0.279 242 Q C -2.656 173.418 176.000 0.123 0.000 1.105 242 Q CA -1.470 54.400 55.803 0.112 0.000 0.815 242 Q CB 2.518 31.307 28.738 0.084 0.000 1.403 242 Q HN 0.695 nan 8.270 nan 0.000 0.435 243 P HA 0.261 nan 4.420 nan 0.000 0.278 243 P C -0.702 176.601 177.300 0.004 0.000 1.258 243 P CA -0.338 62.806 63.100 0.073 0.000 0.811 243 P CB 0.835 32.562 31.700 0.044 0.000 1.063 244 I N 1.909 122.453 120.570 -0.043 0.000 2.268 244 I HA 0.106 4.279 4.170 0.005 0.000 0.290 244 I C 0.904 176.897 176.117 -0.207 0.000 1.125 244 I CA -0.806 60.351 61.300 -0.238 0.000 1.236 244 I CB 0.173 37.920 38.000 -0.422 0.000 1.469 244 I HN 0.102 nan 8.210 nan 0.000 0.512 245 V N 7.622 127.442 119.914 -0.157 0.000 2.763 245 V HA 0.036 4.158 4.120 0.005 0.000 0.306 245 V C -0.031 175.985 176.094 -0.130 0.000 1.059 245 V CA 0.151 62.387 62.300 -0.107 0.000 1.138 245 V CB 1.238 33.017 31.823 -0.073 0.000 0.940 245 V HN 0.417 nan 8.190 nan 0.000 0.489 246 L N 7.495 128.680 121.223 -0.064 0.000 2.334 246 L HA 0.624 4.967 4.340 0.005 0.000 0.273 246 L C -1.926 174.967 176.870 0.039 0.000 1.013 246 L CA -1.649 53.179 54.840 -0.020 0.000 0.816 246 L CB 0.992 43.061 42.059 0.017 0.000 1.278 246 L HN 0.546 nan 8.230 nan 0.000 0.431 247 P HA 0.131 nan 4.420 nan 0.000 0.269 247 P C -1.157 176.265 177.300 0.203 0.000 1.211 247 P CA -0.035 63.121 63.100 0.093 0.000 0.781 247 P CB 0.375 32.143 31.700 0.114 0.000 0.877 248 E N 1.032 121.257 120.200 0.040 0.000 2.404 248 E HA 0.202 4.554 4.350 0.005 0.000 0.298 248 E C -1.148 175.358 176.600 -0.157 0.000 0.908 248 E CA -0.575 55.889 56.400 0.106 0.000 0.808 248 E CB 0.606 30.363 29.700 0.096 0.000 1.380 248 E HN 0.258 nan 8.360 nan 0.000 0.392 249 K N 2.077 122.210 120.400 -0.446 0.000 2.346 249 K HA 0.365 4.688 4.320 0.005 0.000 0.238 249 K C 0.241 176.651 176.600 -0.316 0.000 1.039 249 K CA -0.821 55.119 56.287 -0.578 0.000 0.861 249 K CB 1.270 33.115 32.500 -1.091 0.000 1.278 249 K HN 0.320 nan 8.250 nan 0.000 0.460 250 D N 0.392 120.647 120.400 -0.241 0.000 2.106 250 D HA -0.102 4.541 4.640 0.005 0.000 0.203 250 D C 0.438 176.717 176.300 -0.035 0.000 0.977 250 D CA 1.010 54.962 54.000 -0.080 0.000 0.844 250 D CB -0.026 40.733 40.800 -0.068 0.000 1.002 250 D HN 0.430 nan 8.370 nan 0.000 0.461 251 S N -0.755 114.865 115.700 -0.133 0.000 2.500 251 S HA 0.477 4.950 4.470 0.005 0.000 0.301 251 S C -1.358 173.169 174.600 -0.122 0.000 1.092 251 S CA -1.023 57.171 58.200 -0.010 0.000 1.030 251 S CB 1.239 64.439 63.200 0.000 0.000 1.031 251 S HN 0.188 nan 8.310 nan 0.000 0.483 252 W N 1.936 123.232 121.300 -0.007 0.000 2.520 252 W HA 0.590 5.253 4.660 0.005 0.000 0.323 252 W C 0.754 177.270 176.519 -0.005 0.000 1.062 252 W CA -0.489 56.853 57.345 -0.006 0.000 1.215 252 W CB 1.528 30.985 29.460 -0.006 0.000 1.340 252 W HN 0.868 nan 8.180 nan 0.000 0.516 253 T N -2.066 112.596 114.554 0.180 0.000 2.923 253 T HA 0.357 4.710 4.350 0.005 0.000 0.281 253 T C 0.850 175.625 174.700 0.125 0.000 0.995 253 T CA -0.769 61.398 62.100 0.113 0.000 0.985 253 T CB 1.111 70.012 68.868 0.055 0.000 1.114 253 T HN 0.188 nan 8.240 nan 0.000 0.548 254 V N 1.493 121.455 119.914 0.080 0.000 2.252 254 V HA -0.239 3.884 4.120 0.005 0.000 0.249 254 V C 2.850 178.986 176.094 0.070 0.000 1.056 254 V CA 2.465 64.804 62.300 0.065 0.000 1.022 254 V CB -1.212 30.636 31.823 0.042 0.000 0.641 254 V HN 1.016 nan 8.190 nan 0.000 0.445 255 N N -0.238 118.497 118.700 0.058 0.000 2.018 255 N HA -0.258 4.485 4.740 0.005 0.000 0.196 255 N C 1.607 177.165 175.510 0.080 0.000 1.043 255 N CA 1.972 55.054 53.050 0.053 0.000 0.856 255 N CB -0.158 38.349 38.487 0.033 0.000 1.042 255 N HN 0.467 nan 8.380 nan 0.000 0.423 256 D N 1.137 121.598 120.400 0.102 0.000 2.177 256 D HA -0.204 4.439 4.640 0.005 0.000 0.189 256 D C 2.110 178.556 176.300 0.244 0.000 1.002 256 D CA 1.121 55.222 54.000 0.168 0.000 0.845 256 D CB -0.583 40.341 40.800 0.208 0.000 0.960 256 D HN 0.336 nan 8.370 nan 0.000 0.447 257 I N 1.059 121.777 120.570 0.245 0.000 2.145 257 I HA -0.286 3.887 4.170 0.005 0.000 0.244 257 I C 2.405 178.575 176.117 0.089 0.000 1.075 257 I CA 1.345 62.732 61.300 0.145 0.000 1.332 257 I CB -1.329 36.713 38.000 0.070 0.000 1.033 257 I HN 0.212 nan 8.210 nan 0.000 0.410 258 Q N 0.864 120.710 119.800 0.077 0.000 1.975 258 Q HA -0.238 4.105 4.340 0.005 0.000 0.205 258 Q C 2.277 178.314 176.000 0.061 0.000 0.990 258 Q CA 1.856 57.692 55.803 0.054 0.000 0.845 258 Q CB -0.245 28.519 28.738 0.044 0.000 0.913 258 Q HN 0.516 nan 8.270 nan 0.000 0.420 259 K N 0.458 120.900 120.400 0.070 0.000 2.015 259 K HA -0.244 4.078 4.320 0.005 0.000 0.216 259 K C 2.138 178.790 176.600 0.087 0.000 1.052 259 K CA 1.606 57.933 56.287 0.066 0.000 0.937 259 K CB -0.574 31.963 32.500 0.061 0.000 0.719 259 K HN 0.075 nan 8.250 nan 0.000 0.446 260 L N 1.513 122.809 121.223 0.123 0.000 1.976 260 L HA -0.259 4.084 4.340 0.005 0.000 0.223 260 L C 2.174 179.102 176.870 0.096 0.000 1.081 260 L CA 1.715 56.632 54.840 0.129 0.000 0.784 260 L CB -0.760 41.388 42.059 0.149 0.000 0.896 260 L HN 0.023 nan 8.230 nan 0.000 0.438 261 V N 0.497 120.448 119.914 0.061 0.000 2.277 261 V HA -0.362 3.761 4.120 0.005 0.000 0.253 261 V C 2.621 178.754 176.094 0.066 0.000 1.067 261 V CA 2.101 64.428 62.300 0.044 0.000 1.047 261 V CB -1.821 30.015 31.823 0.022 0.000 0.649 261 V HN 0.750 nan 8.190 nan 0.000 0.447 262 G N 0.080 108.921 108.800 0.068 0.000 2.514 262 G HA2 -0.279 3.684 3.960 0.005 0.000 0.217 262 G HA3 -0.279 3.684 3.960 0.005 0.000 0.217 262 G C 1.578 176.549 174.900 0.118 0.000 1.198 262 G CA 1.048 46.192 45.100 0.072 0.000 0.780 262 G HN 0.442 nan 8.290 nan 0.000 0.565 263 K N 0.539 121.031 120.400 0.152 0.000 2.044 263 K HA -0.036 4.287 4.320 0.005 0.000 0.210 263 K C 2.576 179.423 176.600 0.412 0.000 1.049 263 K CA 0.845 57.311 56.287 0.299 0.000 0.927 263 K CB -0.983 31.720 32.500 0.337 0.000 0.713 263 K HN 0.387 nan 8.250 nan 0.000 0.443 264 L N 1.243 122.635 121.223 0.283 0.000 1.955 264 L HA -0.274 4.069 4.340 0.005 0.000 0.213 264 L C 2.503 179.416 176.870 0.072 0.000 1.072 264 L CA 1.828 56.787 54.840 0.198 0.000 0.755 264 L CB -0.913 41.209 42.059 0.105 0.000 0.888 264 L HN 0.270 nan 8.230 nan 0.000 0.432 265 N N 0.146 118.875 118.700 0.048 0.000 2.064 265 N HA -0.326 4.417 4.740 0.005 0.000 0.200 265 N C 1.835 177.293 175.510 -0.085 0.000 1.028 265 N CA 2.587 55.628 53.050 -0.014 0.000 0.880 265 N CB -0.591 37.904 38.487 0.015 0.000 1.062 265 N HN 0.576 nan 8.380 nan 0.000 0.454 266 W N 1.414 122.569 121.300 -0.242 0.000 2.318 266 W HA -0.191 4.472 4.660 0.006 0.000 0.313 266 W C 1.992 178.141 176.519 -0.617 0.000 1.221 266 W CA 2.218 59.322 57.345 -0.401 0.000 1.266 266 W CB -1.354 27.873 29.460 -0.389 0.000 1.150 266 W HN 0.248 nan 8.180 nan 0.000 0.496 267 A N 2.029 124.423 122.820 -0.711 0.000 1.884 267 A HA -0.364 3.959 4.320 0.005 0.000 0.219 267 A C 2.322 179.558 177.584 -0.580 0.000 1.197 267 A CA 3.970 55.479 52.037 -0.879 0.000 0.637 267 A CB -1.610 17.285 19.000 -0.176 0.000 0.827 267 A HN 0.638 nan 8.150 nan 0.000 0.450 268 S N -0.282 115.216 115.700 -0.337 0.000 2.434 268 S HA -0.381 4.092 4.470 0.005 0.000 0.243 268 S C 1.758 176.143 174.600 -0.359 0.000 1.045 268 S CA 1.905 59.963 58.200 -0.237 0.000 1.019 268 S CB -0.855 62.236 63.200 -0.182 0.000 0.811 268 S HN 0.724 nan 8.310 nan 0.000 0.485 269 Q N 0.249 119.664 119.800 -0.642 0.000 2.234 269 Q HA 0.036 4.379 4.340 0.005 0.000 0.206 269 Q C 2.016 177.628 176.000 -0.647 0.000 0.980 269 Q CA 1.690 57.027 55.803 -0.776 0.000 0.869 269 Q CB -0.311 27.549 28.738 -1.465 0.000 0.912 269 Q HN 0.714 nan 8.270 nan 0.000 0.436 270 I N -1.927 118.282 120.570 -0.601 0.000 3.039 270 I HA -0.054 4.119 4.170 0.005 0.000 0.270 270 I C -0.098 175.727 176.117 -0.486 0.000 1.150 270 I CA 0.242 61.236 61.300 -0.510 0.000 1.448 270 I CB 0.584 38.281 38.000 -0.505 0.000 1.197 270 I HN 0.008 nan 8.210 nan 0.000 0.450 271 Y N 1.030 121.205 120.300 -0.209 0.000 2.575 271 Y HA 0.319 4.872 4.550 0.005 0.000 0.326 271 Y C -2.006 173.805 175.900 -0.149 0.000 0.979 271 Y CA -2.191 55.824 58.100 -0.141 0.000 1.286 271 Y CB 0.440 38.849 38.460 -0.086 0.000 1.093 271 Y HN -0.085 nan 8.280 nan 0.000 0.501 272 P HA -0.096 nan 4.420 nan 0.000 0.228 272 P C 1.497 178.781 177.300 -0.027 0.000 1.151 272 P CA 1.167 64.233 63.100 -0.056 0.000 0.770 272 P CB 0.414 32.073 31.700 -0.069 0.000 0.786 273 G N -0.713 108.090 108.800 0.006 0.000 2.623 273 G HA2 -0.037 3.926 3.960 0.005 0.000 0.214 273 G HA3 -0.037 3.926 3.960 0.005 0.000 0.214 273 G C 0.604 175.496 174.900 -0.014 0.000 1.138 273 G CA -0.202 44.895 45.100 -0.004 0.000 0.794 273 G HN 0.234 nan 8.290 nan 0.000 0.535 274 I N 1.099 121.664 120.570 -0.008 0.000 2.741 274 I HA 0.047 4.220 4.170 0.005 0.000 0.288 274 I C 0.015 176.113 176.117 -0.032 0.000 1.192 274 I CA 0.195 61.481 61.300 -0.024 0.000 1.426 274 I CB 0.783 38.775 38.000 -0.014 0.000 1.367 274 I HN -0.116 nan 8.210 nan 0.000 0.563 275 K N 4.926 125.306 120.400 -0.034 0.000 2.207 275 K HA 0.428 4.751 4.320 0.005 0.000 0.255 275 K C -0.092 176.487 176.600 -0.036 0.000 0.941 275 K CA -0.388 55.877 56.287 -0.035 0.000 0.825 275 K CB 1.969 34.448 32.500 -0.036 0.000 1.119 275 K HN 0.279 nan 8.250 nan 0.000 0.430 276 V N 4.254 124.147 119.914 -0.035 0.000 3.261 276 V HA 0.161 4.284 4.120 0.005 0.000 0.330 276 V C 0.716 176.788 176.094 -0.037 0.000 1.461 276 V CA 0.042 62.322 62.300 -0.035 0.000 1.127 276 V CB 0.094 31.903 31.823 -0.023 0.000 1.044 276 V HN 0.600 nan 8.190 nan 0.000 0.499 277 R N 0.134 120.612 120.500 -0.037 0.000 2.064 277 R HA 0.002 4.345 4.340 0.005 0.000 0.228 277 R C 2.124 178.400 176.300 -0.040 0.000 1.144 277 R CA 1.605 57.685 56.100 -0.034 0.000 0.932 277 R CB -0.716 29.566 30.300 -0.031 0.000 0.833 277 R HN 0.458 nan 8.270 nan 0.000 0.429 278 Q N 0.843 120.615 119.800 -0.046 0.000 2.156 278 Q HA -0.175 4.168 4.340 0.005 0.000 0.211 278 Q C 2.331 178.292 176.000 -0.064 0.000 0.995 278 Q CA 1.516 57.287 55.803 -0.054 0.000 0.877 278 Q CB -0.523 28.177 28.738 -0.063 0.000 0.920 278 Q HN 0.361 nan 8.270 nan 0.000 0.416 279 L N -0.834 120.344 121.223 -0.075 0.000 1.988 279 L HA -0.191 4.152 4.340 0.005 0.000 0.207 279 L C 2.644 179.481 176.870 -0.056 0.000 1.071 279 L CA 0.973 55.761 54.840 -0.086 0.000 0.744 279 L CB -0.625 41.377 42.059 -0.096 0.000 0.893 279 L HN 0.232 nan 8.230 nan 0.000 0.433 280 C N 0.070 119.346 119.300 -0.040 0.000 2.399 280 C HA -0.152 4.311 4.460 0.005 0.000 0.296 280 C C 2.741 177.717 174.990 -0.023 0.000 1.415 280 C CA 0.781 59.784 59.018 -0.026 0.000 1.798 280 C CB -1.007 26.721 27.740 -0.020 0.000 1.802 280 C HN 0.383 nan 8.230 nan 0.000 0.549 281 K N 0.315 120.698 120.400 -0.029 0.000 2.005 281 K HA -0.016 4.307 4.320 0.005 0.000 0.206 281 K C 1.858 178.445 176.600 -0.022 0.000 1.044 281 K CA 0.983 57.255 56.287 -0.024 0.000 0.942 281 K CB -0.391 32.093 32.500 -0.028 0.000 0.727 281 K HN 0.406 nan 8.250 nan 0.000 0.439 282 L N 1.034 122.239 121.223 -0.030 0.000 2.151 282 L HA -0.214 4.129 4.340 0.005 0.000 0.215 282 L C 1.373 178.236 176.870 -0.012 0.000 1.084 282 L CA 0.693 55.518 54.840 -0.025 0.000 0.764 282 L CB -0.389 41.646 42.059 -0.040 0.000 0.891 282 L HN 0.127 nan 8.230 nan 0.000 0.435 283 L N 0.911 122.127 121.223 -0.011 0.000 2.855 283 L HA 0.053 4.396 4.340 0.005 0.000 0.245 283 L C 0.811 177.680 176.870 -0.001 0.000 1.276 283 L CA 0.700 55.540 54.840 -0.001 0.000 1.118 283 L CB -1.087 40.973 42.059 0.001 0.000 1.444 283 L HN 0.233 nan 8.230 nan 0.000 0.440 284 R N -1.268 119.230 120.500 -0.003 0.000 2.265 284 R HA 0.755 5.098 4.340 0.005 0.000 0.328 284 R C 0.162 176.462 176.300 0.000 0.000 0.969 284 R CA -0.114 55.985 56.100 -0.002 0.000 0.832 284 R CB 1.134 31.431 30.300 -0.005 0.000 1.139 284 R HN 0.117 nan 8.270 nan 0.000 0.457 285 G N 1.098 109.899 108.800 0.002 0.000 2.278 285 G HA2 -0.018 3.945 3.960 0.005 0.000 0.265 285 G HA3 -0.018 3.945 3.960 0.005 0.000 0.265 285 G C -0.705 174.198 174.900 0.005 0.000 1.329 285 G CA -0.287 44.815 45.100 0.003 0.000 1.017 285 G HN 0.725 nan 8.290 nan 0.000 0.472 286 T N -0.899 113.659 114.554 0.006 0.000 3.732 286 T HA 0.569 4.921 4.350 0.005 0.000 0.234 286 T C -0.017 174.688 174.700 0.008 0.000 1.146 286 T CA -0.223 61.881 62.100 0.007 0.000 1.454 286 T CB 0.005 68.876 68.868 0.006 0.000 0.910 286 T HN 0.684 nan 8.240 nan 0.000 0.640 287 K N 1.361 121.767 120.400 0.010 0.000 2.202 287 K HA 0.681 5.004 4.320 0.005 0.000 0.264 287 K C 0.635 177.242 176.600 0.013 0.000 1.010 287 K CA -0.735 55.559 56.287 0.012 0.000 0.940 287 K CB 0.805 33.314 32.500 0.015 0.000 0.983 287 K HN 0.485 nan 8.250 nan 0.000 0.475 288 A N 2.073 124.900 122.820 0.013 0.000 2.483 288 A HA 0.013 4.335 4.320 0.005 0.000 0.238 288 A C 1.119 178.712 177.584 0.016 0.000 1.070 288 A CA -0.400 51.645 52.037 0.012 0.000 0.770 288 A CB 0.048 19.054 19.000 0.010 0.000 1.008 288 A HN 0.674 nan 8.150 nan 0.000 0.497 289 L N 1.980 123.213 121.223 0.015 0.000 2.042 289 L HA -0.174 4.169 4.340 0.005 0.000 0.210 289 L C 2.953 179.836 176.870 0.022 0.000 1.076 289 L CA 2.860 57.712 54.840 0.020 0.000 0.749 289 L CB -1.212 40.857 42.059 0.016 0.000 0.893 289 L HN 0.965 nan 8.230 nan 0.000 0.432 290 T N -3.071 111.492 114.554 0.015 0.000 2.881 290 T HA -0.159 4.194 4.350 0.005 0.000 0.270 290 T C 0.954 175.665 174.700 0.018 0.000 1.068 290 T CA 0.228 62.335 62.100 0.012 0.000 1.131 290 T CB -0.531 68.341 68.868 0.006 0.000 0.871 290 T HN 0.252 nan 8.240 nan 0.000 0.479 291 E N 1.612 121.824 120.200 0.020 0.000 2.653 291 E HA 0.104 4.457 4.350 0.005 0.000 0.264 291 E C -0.641 175.981 176.600 0.036 0.000 0.949 291 E CA 0.001 56.415 56.400 0.024 0.000 0.953 291 E CB 0.319 30.033 29.700 0.023 0.000 0.925 291 E HN 0.264 nan 8.360 nan 0.000 0.475 292 V N 6.102 126.038 119.914 0.036 0.000 2.539 292 V HA 0.419 4.542 4.120 0.005 0.000 0.292 292 V C 0.437 176.566 176.094 0.059 0.000 1.045 292 V CA -0.494 61.837 62.300 0.053 0.000 0.945 292 V CB 1.004 32.853 31.823 0.043 0.000 0.993 292 V HN 0.592 nan 8.190 nan 0.000 0.464 293 I N 5.407 126.029 120.570 0.087 0.000 2.533 293 I HA 0.437 4.610 4.170 0.005 0.000 0.290 293 I C -2.491 173.676 176.117 0.083 0.000 1.056 293 I CA -1.792 59.550 61.300 0.070 0.000 1.057 293 I CB 3.027 41.060 38.000 0.055 0.000 1.240 293 I HN 0.485 nan 8.210 nan 0.000 0.423 294 P HA 0.328 nan 4.420 nan 0.000 0.284 294 P C -1.004 176.296 177.300 -0.000 0.000 1.253 294 P CA -0.450 62.675 63.100 0.043 0.000 0.800 294 P CB 1.342 33.060 31.700 0.031 0.000 0.961 295 L N 2.398 123.606 121.223 -0.025 0.000 2.319 295 L HA 0.179 4.521 4.340 0.005 0.000 0.280 295 L C 0.999 177.831 176.870 -0.064 0.000 1.099 295 L CA -0.204 54.581 54.840 -0.091 0.000 0.828 295 L CB 0.252 42.213 42.059 -0.164 0.000 1.150 295 L HN 0.372 nan 8.230 nan 0.000 0.442 296 T N 1.608 116.121 114.554 -0.070 0.000 2.940 296 T HA -0.055 4.298 4.350 0.005 0.000 0.309 296 T C 1.133 175.800 174.700 -0.055 0.000 1.056 296 T CA -0.226 61.843 62.100 -0.051 0.000 1.137 296 T CB 1.204 70.040 68.868 -0.052 0.000 0.976 296 T HN 0.607 nan 8.240 nan 0.000 0.547 297 E N 1.582 121.759 120.200 -0.038 0.000 2.160 297 E HA -0.170 4.183 4.350 0.005 0.000 0.195 297 E C 1.680 178.255 176.600 -0.042 0.000 0.991 297 E CA 1.394 57.773 56.400 -0.035 0.000 0.810 297 E CB 0.012 29.698 29.700 -0.023 0.000 0.742 297 E HN 0.584 nan 8.360 nan 0.000 0.466 298 E N -0.034 120.141 120.200 -0.042 0.000 2.077 298 E HA -0.097 4.256 4.350 0.005 0.000 0.193 298 E C 1.883 178.448 176.600 -0.058 0.000 0.989 298 E CA 1.350 57.724 56.400 -0.043 0.000 0.800 298 E CB -0.616 29.061 29.700 -0.039 0.000 0.746 298 E HN 0.384 nan 8.360 nan 0.000 0.452 299 A N 1.285 124.060 122.820 -0.074 0.000 1.873 299 A HA -0.211 4.112 4.320 0.005 0.000 0.215 299 A C 1.988 179.500 177.584 -0.119 0.000 1.186 299 A CA 1.524 53.498 52.037 -0.104 0.000 0.616 299 A CB -0.460 18.462 19.000 -0.130 0.000 0.823 299 A HN 0.186 nan 8.150 nan 0.000 0.442 300 E N -0.435 119.700 120.200 -0.109 0.000 2.097 300 E HA -0.238 4.114 4.350 0.005 0.000 0.196 300 E C 1.987 178.542 176.600 -0.075 0.000 1.000 300 E CA 1.462 57.801 56.400 -0.101 0.000 0.804 300 E CB -0.443 29.217 29.700 -0.068 0.000 0.740 300 E HN 0.573 nan 8.360 nan 0.000 0.454 301 L N 1.654 122.841 121.223 -0.060 0.000 1.976 301 L HA -0.206 4.137 4.340 0.005 0.000 0.209 301 L C 2.416 179.253 176.870 -0.054 0.000 1.071 301 L CA 2.333 57.145 54.840 -0.047 0.000 0.746 301 L CB -0.742 41.294 42.059 -0.038 0.000 0.890 301 L HN 0.079 nan 8.230 nan 0.000 0.432 302 E N -0.286 119.877 120.200 -0.062 0.000 2.095 302 E HA -0.332 4.021 4.350 0.005 0.000 0.212 302 E C 2.269 178.827 176.600 -0.070 0.000 1.044 302 E CA 2.618 58.980 56.400 -0.064 0.000 0.857 302 E CB -0.579 29.078 29.700 -0.072 0.000 0.764 302 E HN 0.599 nan 8.360 nan 0.000 0.462 303 L N 0.184 121.351 121.223 -0.093 0.000 1.956 303 L HA -0.284 4.059 4.340 0.005 0.000 0.216 303 L C 2.646 179.477 176.870 -0.066 0.000 1.073 303 L CA 1.778 56.559 54.840 -0.097 0.000 0.762 303 L CB -0.605 41.364 42.059 -0.148 0.000 0.889 303 L HN 0.401 nan 8.230 nan 0.000 0.433 304 A N -0.617 122.169 122.820 -0.058 0.000 1.915 304 A HA -0.354 3.969 4.320 0.005 0.000 0.220 304 A C 2.073 179.634 177.584 -0.039 0.000 1.198 304 A CA 2.438 54.451 52.037 -0.039 0.000 0.647 304 A CB -0.847 18.134 19.000 -0.032 0.000 0.825 304 A HN 0.628 nan 8.150 nan 0.000 0.456 305 E N -0.646 119.528 120.200 -0.043 0.000 2.110 305 E HA -0.185 4.168 4.350 0.005 0.000 0.193 305 E C 1.843 178.410 176.600 -0.056 0.000 0.988 305 E CA 1.127 57.501 56.400 -0.042 0.000 0.804 305 E CB -0.179 29.498 29.700 -0.039 0.000 0.745 305 E HN 0.647 nan 8.360 nan 0.000 0.458 306 N N 0.693 119.357 118.700 -0.060 0.000 2.142 306 N HA -0.111 4.632 4.740 0.005 0.000 0.186 306 N C 1.742 177.197 175.510 -0.091 0.000 1.023 306 N CA 0.820 53.824 53.050 -0.076 0.000 0.852 306 N CB -0.251 38.204 38.487 -0.052 0.000 0.998 306 N HN 0.145 nan 8.380 nan 0.000 0.424 307 R N 0.938 121.400 120.500 -0.063 0.000 2.083 307 R HA -0.141 4.202 4.340 0.005 0.000 0.237 307 R C 2.042 178.301 176.300 -0.070 0.000 1.137 307 R CA 1.257 57.324 56.100 -0.056 0.000 0.951 307 R CB -0.278 30.004 30.300 -0.030 0.000 0.851 307 R HN 0.184 nan 8.270 nan 0.000 0.434 308 E N 0.962 121.127 120.200 -0.058 0.000 2.033 308 E HA -0.195 4.158 4.350 0.005 0.000 0.199 308 E C 1.835 178.389 176.600 -0.076 0.000 1.011 308 E CA 1.551 57.922 56.400 -0.049 0.000 0.815 308 E CB -0.249 29.430 29.700 -0.034 0.000 0.755 308 E HN 0.247 nan 8.360 nan 0.000 0.451 309 I N 0.239 120.738 120.570 -0.118 0.000 2.069 309 I HA -0.322 3.851 4.170 0.005 0.000 0.237 309 I C 2.156 178.069 176.117 -0.340 0.000 1.053 309 I CA 1.246 62.429 61.300 -0.196 0.000 1.311 309 I CB -0.475 37.374 38.000 -0.251 0.000 1.030 309 I HN 0.139 nan 8.210 nan 0.000 0.398 310 L N 0.714 121.682 121.223 -0.426 0.000 2.651 310 L HA -0.175 4.168 4.340 0.005 0.000 0.236 310 L C 2.123 178.902 176.870 -0.151 0.000 1.173 310 L CA 0.832 55.417 54.840 -0.424 0.000 0.843 310 L CB -0.792 41.117 42.059 -0.250 0.000 0.964 310 L HN 0.285 nan 8.230 nan 0.000 0.454 311 K N 0.292 120.638 120.400 -0.090 0.000 2.365 311 K HA 0.011 4.334 4.320 0.005 0.000 0.199 311 K C 0.121 176.752 176.600 0.052 0.000 1.045 311 K CA 0.738 57.020 56.287 -0.009 0.000 0.962 311 K CB 0.180 32.679 32.500 -0.001 0.000 0.759 311 K HN 0.453 nan 8.250 nan 0.000 0.469 312 E N 0.040 120.297 120.200 0.095 0.000 2.390 312 E HA 0.218 4.571 4.350 0.005 0.000 0.277 312 E C -2.756 174.030 176.600 0.311 0.000 0.939 312 E CA -2.317 54.191 56.400 0.181 0.000 0.769 312 E CB 2.151 31.959 29.700 0.179 0.000 1.251 312 E HN -0.115 nan 8.360 nan 0.000 0.450 313 P HA -0.074 nan 4.420 nan 0.000 0.264 313 P C 0.151 177.612 177.300 0.269 0.000 1.183 313 P CA 0.009 63.281 63.100 0.287 0.000 0.763 313 P CB 0.609 32.437 31.700 0.213 0.000 0.807 314 V N 4.844 124.796 119.914 0.063 0.000 3.178 314 V HA -0.069 4.054 4.120 0.005 0.000 0.306 314 V C 0.694 176.862 176.094 0.123 0.000 1.107 314 V CA 0.239 62.463 62.300 -0.126 0.000 1.195 314 V CB -0.389 31.100 31.823 -0.557 0.000 0.993 314 V HN 0.552 nan 8.190 nan 0.000 0.493 315 H N 3.333 122.404 119.070 0.002 0.000 2.546 315 H HA 0.489 5.048 4.556 0.005 0.000 0.365 315 H C 1.160 176.501 175.328 0.021 0.000 1.220 315 H CA -0.313 55.754 56.048 0.032 0.000 1.386 315 H CB 0.854 30.642 29.762 0.043 0.000 1.510 315 H HN 1.137 nan 8.280 nan 0.000 0.591 316 G N 0.623 109.537 108.800 0.190 0.000 2.182 316 G HA2 -0.251 3.712 3.960 0.005 0.000 0.248 316 G HA3 -0.251 3.712 3.960 0.005 0.000 0.248 316 G C -0.039 174.932 174.900 0.119 0.000 1.042 316 G CA 0.291 45.479 45.100 0.148 0.000 0.775 316 G HN 0.628 nan 8.290 nan 0.000 0.501 317 V N -1.155 118.831 119.914 0.120 0.000 2.311 317 V HA 0.798 4.920 4.120 0.005 0.000 0.275 317 V C -0.125 176.066 176.094 0.160 0.000 1.022 317 V CA -1.313 61.029 62.300 0.070 0.000 0.830 317 V CB 0.225 32.098 31.823 0.084 0.000 1.012 317 V HN 1.073 nan 8.190 nan 0.000 0.452 318 Y N 3.039 123.389 120.300 0.083 0.000 2.393 318 Y HA 0.705 5.258 4.550 0.005 0.000 0.341 318 Y C -0.741 175.221 175.900 0.104 0.000 0.988 318 Y CA -2.608 55.553 58.100 0.103 0.000 1.078 318 Y CB 1.318 39.814 38.460 0.059 0.000 1.203 318 Y HN 0.704 nan 8.280 nan 0.000 0.453 319 Y N 4.447 124.922 120.300 0.293 0.000 2.531 319 Y HA 0.245 4.798 4.550 0.005 0.000 0.347 319 Y C -0.281 175.751 175.900 0.220 0.000 1.024 319 Y CA -0.226 57.964 58.100 0.149 0.000 1.306 319 Y CB 0.295 38.889 38.460 0.225 0.000 1.149 319 Y HN 0.821 nan 8.280 nan 0.000 0.527 320 D N 8.238 128.341 120.400 -0.494 0.000 2.249 320 D HA 0.221 4.864 4.640 0.005 0.000 0.246 320 D C -2.256 173.513 176.300 -0.885 0.000 1.114 320 D CA -2.393 51.386 54.000 -0.367 0.000 0.854 320 D CB 2.196 42.960 40.800 -0.059 0.000 1.132 320 D HN 0.380 nan 8.370 nan 0.000 0.461 321 P HA 0.028 nan 4.420 nan 0.000 0.251 321 P C 1.100 178.316 177.300 -0.141 0.000 1.223 321 P CA 0.271 63.168 63.100 -0.339 0.000 0.796 321 P CB 0.339 32.069 31.700 0.051 0.000 1.068 322 S N -1.282 114.335 115.700 -0.139 0.000 2.461 322 S HA 0.049 4.521 4.470 0.005 0.000 0.228 322 S C 0.837 175.382 174.600 -0.092 0.000 1.005 322 S CA 0.434 58.586 58.200 -0.079 0.000 0.942 322 S CB -0.547 62.614 63.200 -0.065 0.000 0.776 322 S HN 0.051 nan 8.310 nan 0.000 0.514 323 K N 1.210 121.520 120.400 -0.150 0.000 2.166 323 K HA 0.472 4.795 4.320 0.005 0.000 0.245 323 K C -1.258 175.240 176.600 -0.169 0.000 0.967 323 K CA -0.921 55.278 56.287 -0.146 0.000 0.863 323 K CB 0.658 33.064 32.500 -0.156 0.000 1.107 323 K HN 0.042 nan 8.250 nan 0.000 0.436 324 D N 1.050 121.362 120.400 -0.145 0.000 2.382 324 D HA 0.086 4.729 4.640 0.005 0.000 0.240 324 D C -0.615 175.550 176.300 -0.226 0.000 1.146 324 D CA -0.191 53.717 54.000 -0.154 0.000 0.897 324 D CB 0.526 41.246 40.800 -0.133 0.000 1.197 324 D HN 0.046 nan 8.370 nan 0.000 0.432 325 L N 2.231 123.309 121.223 -0.241 0.000 2.275 325 L HA 0.406 4.749 4.340 0.005 0.000 0.288 325 L C -0.376 176.251 176.870 -0.405 0.000 1.046 325 L CA -0.185 54.449 54.840 -0.344 0.000 0.805 325 L CB 0.781 42.637 42.059 -0.338 0.000 1.193 325 L HN 0.292 nan 8.230 nan 0.000 0.426 326 I N 3.447 123.682 120.570 -0.559 0.000 2.493 326 I HA 0.621 4.794 4.170 0.005 0.000 0.298 326 I C -0.179 175.516 176.117 -0.702 0.000 0.998 326 I CA -0.741 60.139 61.300 -0.700 0.000 1.137 326 I CB 1.937 39.327 38.000 -1.015 0.000 1.310 326 I HN 0.675 nan 8.210 nan 0.000 0.445 327 A N 5.786 128.219 122.820 -0.644 0.000 2.323 327 A HA 0.482 4.804 4.320 0.005 0.000 0.305 327 A C -0.550 176.842 177.584 -0.320 0.000 1.275 327 A CA -0.537 51.157 52.037 -0.571 0.000 0.804 327 A CB 0.559 18.870 19.000 -1.148 0.000 1.152 327 A HN 0.711 nan 8.150 nan 0.000 0.487 328 E N 1.849 122.013 120.200 -0.060 0.000 2.216 328 E HA 0.576 4.929 4.350 0.005 0.000 0.279 328 E C -1.070 175.599 176.600 0.115 0.000 0.997 328 E CA -0.282 56.163 56.400 0.076 0.000 0.817 328 E CB 1.594 31.422 29.700 0.213 0.000 1.096 328 E HN 0.645 nan 8.360 nan 0.000 0.393 329 I N 2.751 123.409 120.570 0.146 0.000 2.533 329 I HA 0.177 4.350 4.170 0.005 0.000 0.290 329 I C -0.892 175.365 176.117 0.233 0.000 1.056 329 I CA -0.845 60.591 61.300 0.227 0.000 1.057 329 I CB 1.972 40.129 38.000 0.261 0.000 1.240 329 I HN 0.291 nan 8.210 nan 0.000 0.423 330 Q N 4.656 124.598 119.800 0.236 0.000 2.312 330 Q HA 0.397 4.739 4.340 0.005 0.000 0.263 330 Q C -0.632 175.437 176.000 0.115 0.000 0.995 330 Q CA -0.778 55.125 55.803 0.167 0.000 0.853 330 Q CB 2.200 31.016 28.738 0.130 0.000 1.300 330 Q HN 0.343 nan 8.270 nan 0.000 0.448 331 K N 2.010 122.363 120.400 -0.078 0.000 2.285 331 K HA 0.094 4.417 4.320 0.005 0.000 0.286 331 K C 0.006 176.368 176.600 -0.397 0.000 1.072 331 K CA -0.089 55.847 56.287 -0.585 0.000 0.913 331 K CB 0.663 32.763 32.500 -0.666 0.000 1.067 331 K HN 0.529 nan 8.250 nan 0.000 0.479 332 Q N 2.530 122.075 119.800 -0.426 0.000 2.392 332 Q HA 0.126 4.469 4.340 0.005 0.000 0.203 332 Q C 0.656 176.517 176.000 -0.233 0.000 0.917 332 Q CA 0.678 56.346 55.803 -0.224 0.000 0.939 332 Q CB 0.792 29.462 28.738 -0.112 0.000 1.063 332 Q HN 1.030 nan 8.270 nan 0.000 0.516 333 G N 1.031 109.619 108.800 -0.353 0.000 2.631 333 G HA2 -0.261 3.702 3.960 0.005 0.000 0.504 333 G HA3 -0.261 3.702 3.960 0.005 0.000 0.504 333 G C -0.739 174.054 174.900 -0.178 0.000 1.306 333 G CA -0.385 44.575 45.100 -0.234 0.000 0.897 333 G HN 0.227 nan 8.290 nan 0.000 0.520 334 Q N -1.048 118.695 119.800 -0.094 0.000 2.395 334 Q HA -0.140 4.203 4.340 0.005 0.000 0.326 334 Q C 1.761 177.749 176.000 -0.019 0.000 1.302 334 Q CA 1.991 57.768 55.803 -0.043 0.000 0.949 334 Q CB -1.612 27.105 28.738 -0.036 0.000 1.204 334 Q HN 2.771 nan 8.270 nan 0.000 0.444 335 G N -0.493 108.313 108.800 0.011 0.000 2.205 335 G HA2 -0.384 3.578 3.960 0.005 0.000 0.269 335 G HA3 -0.384 3.578 3.960 0.005 0.000 0.269 335 G C 0.099 175.124 174.900 0.208 0.000 0.977 335 G CA 0.931 46.127 45.100 0.160 0.000 0.652 335 G HN 0.428 nan 8.290 nan 0.000 0.539 336 Q N -0.997 118.785 119.800 -0.030 0.000 2.293 336 Q HA 0.606 4.949 4.340 0.005 0.000 0.251 336 Q C -0.682 175.217 176.000 -0.167 0.000 0.930 336 Q CA -0.035 55.774 55.803 0.010 0.000 0.893 336 Q CB 0.511 29.223 28.738 -0.043 0.000 1.215 336 Q HN 0.408 nan 8.270 nan 0.000 0.425 337 W N 0.795 122.193 121.300 0.164 0.000 3.274 337 W HA 0.459 5.122 4.660 0.005 0.000 0.327 337 W C -0.887 175.775 176.519 0.239 0.000 1.172 337 W CA -0.700 56.770 57.345 0.208 0.000 1.217 337 W CB 1.509 31.134 29.460 0.274 0.000 1.376 337 W HN 0.566 nan 8.180 nan 0.000 0.507 338 T N 0.023 114.807 114.554 0.384 0.000 2.863 338 T HA 0.811 5.164 4.350 0.005 0.000 0.285 338 T C -1.180 173.677 174.700 0.261 0.000 1.009 338 T CA -0.667 61.594 62.100 0.268 0.000 0.989 338 T CB 1.672 70.627 68.868 0.145 0.000 1.004 338 T HN 0.441 nan 8.240 nan 0.000 0.455 339 Y N -0.036 120.289 120.300 0.042 0.000 2.609 339 Y HA 0.859 5.412 4.550 0.005 0.000 0.342 339 Y C -1.360 174.494 175.900 -0.078 0.000 1.058 339 Y CA -1.511 56.581 58.100 -0.013 0.000 1.055 339 Y CB 1.525 40.004 38.460 0.031 0.000 1.292 339 Y HN 0.616 nan 8.280 nan 0.000 0.476 340 Q N 1.964 121.754 119.800 -0.016 0.000 2.315 340 Q HA 0.636 4.979 4.340 0.005 0.000 0.273 340 Q C -1.605 174.499 176.000 0.172 0.000 1.053 340 Q CA -0.500 55.300 55.803 -0.004 0.000 0.817 340 Q CB 3.139 31.841 28.738 -0.061 0.000 1.326 340 Q HN 0.779 nan 8.270 nan 0.000 0.423 341 I N 3.345 124.025 120.570 0.184 0.000 2.404 341 I HA 0.645 4.818 4.170 0.005 0.000 0.293 341 I C -1.006 175.181 176.117 0.118 0.000 0.992 341 I CA -1.041 60.304 61.300 0.074 0.000 1.149 341 I CB 0.800 38.874 38.000 0.122 0.000 1.315 341 I HN 0.669 nan 8.210 nan 0.000 0.446 342 Y N 2.836 123.059 120.300 -0.127 0.000 2.656 342 Y HA 0.425 4.978 4.550 0.005 0.000 0.334 342 Y C -0.453 175.328 175.900 -0.198 0.000 1.179 342 Y CA -0.962 57.055 58.100 -0.139 0.000 1.050 342 Y CB 1.083 39.485 38.460 -0.097 0.000 1.308 342 Y HN 0.500 nan 8.280 nan 0.000 0.456 343 Q N 0.333 120.078 119.800 -0.092 0.000 2.316 343 Q HA 0.274 4.617 4.340 0.005 0.000 0.235 343 Q C -0.654 175.331 176.000 -0.025 0.000 0.863 343 Q CA 0.206 55.895 55.803 -0.191 0.000 0.939 343 Q CB 1.800 30.393 28.738 -0.243 0.000 1.108 343 Q HN 0.744 nan 8.270 nan 0.000 0.522 344 E N 1.627 121.906 120.200 0.132 0.000 2.290 344 E HA 0.243 4.596 4.350 0.005 0.000 0.274 344 E C -2.695 173.874 176.600 -0.052 0.000 0.889 344 E CA -2.646 53.781 56.400 0.044 0.000 0.760 344 E CB 2.249 31.891 29.700 -0.098 0.000 1.206 344 E HN -0.175 nan 8.360 nan 0.000 0.419 345 P HA -0.100 nan 4.420 nan 0.000 0.261 345 P C -0.211 176.707 177.300 -0.636 0.000 1.173 345 P CA 0.902 63.498 63.100 -0.840 0.000 0.760 345 P CB -0.031 31.110 31.700 -0.933 0.000 0.783 346 F N -0.062 119.658 119.950 -0.382 0.000 2.840 346 F HA -0.215 4.315 4.527 0.005 0.000 0.310 346 F C 0.734 176.401 175.800 -0.222 0.000 0.688 346 F CA 0.481 58.297 58.000 -0.307 0.000 1.286 346 F CB -1.573 37.208 39.000 -0.365 0.000 1.612 346 F HN 0.384 nan 8.300 nan 0.000 0.335 347 K N 1.054 121.432 120.400 -0.038 0.000 3.206 347 K HA 0.216 4.539 4.320 0.005 0.000 0.180 347 K C -0.185 176.439 176.600 0.040 0.000 1.088 347 K CA -0.452 55.821 56.287 -0.023 0.000 0.872 347 K CB 0.443 32.900 32.500 -0.072 0.000 0.976 347 K HN 0.039 nan 8.250 nan 0.000 0.564 348 N N 1.266 120.024 118.700 0.096 0.000 2.416 348 N HA 0.053 4.796 4.740 0.005 0.000 0.246 348 N C 1.026 176.639 175.510 0.172 0.000 1.260 348 N CA 0.262 53.418 53.050 0.176 0.000 0.897 348 N CB 1.123 39.733 38.487 0.206 0.000 1.110 348 N HN 0.235 nan 8.380 nan 0.000 0.439 349 L N -0.292 121.056 121.223 0.209 0.000 2.470 349 L HA 0.218 4.561 4.340 0.005 0.000 0.219 349 L C 0.863 177.930 176.870 0.327 0.000 1.071 349 L CA 0.484 55.492 54.840 0.280 0.000 0.850 349 L CB 0.118 42.388 42.059 0.351 0.000 1.040 349 L HN 0.536 nan 8.230 nan 0.000 0.475 350 K N 0.113 120.694 120.400 0.301 0.000 2.575 350 K HA 0.432 4.755 4.320 0.005 0.000 0.279 350 K C -1.395 175.293 176.600 0.148 0.000 0.969 350 K CA -0.428 56.017 56.287 0.264 0.000 0.868 350 K CB 2.335 35.047 32.500 0.355 0.000 1.457 350 K HN -0.058 nan 8.250 nan 0.000 0.426 351 T N -0.941 113.635 114.554 0.036 0.000 2.889 351 T HA 0.821 5.174 4.350 0.005 0.000 0.315 351 T C -0.401 174.053 174.700 -0.410 0.000 1.291 351 T CA -0.391 61.573 62.100 -0.227 0.000 1.028 351 T CB 1.778 70.622 68.868 -0.040 0.000 1.235 351 T HN 0.828 nan 8.240 nan 0.000 0.491 352 G N 0.546 108.728 108.800 -1.031 0.000 2.606 352 G HA2 0.654 4.617 3.960 0.005 0.000 0.300 352 G HA3 0.654 4.617 3.960 0.005 0.000 0.300 352 G C -1.978 172.732 174.900 -0.317 0.000 1.360 352 G CA -0.981 43.743 45.100 -0.625 0.000 0.783 352 G HN 0.869 nan 8.290 nan 0.000 0.484 353 K N -1.490 119.018 120.400 0.180 0.000 2.395 353 K HA 0.741 5.064 4.320 0.005 0.000 0.245 353 K C -2.108 174.777 176.600 0.475 0.000 1.017 353 K CA -1.024 55.447 56.287 0.308 0.000 0.852 353 K CB 2.482 35.089 32.500 0.178 0.000 1.311 353 K HN 0.632 nan 8.250 nan 0.000 0.452 354 Y N 0.731 121.205 120.300 0.289 0.000 2.323 354 Y HA 0.497 5.049 4.550 0.004 0.000 0.322 354 Y C -1.848 174.186 175.900 0.224 0.000 1.133 354 Y CA -0.532 57.697 58.100 0.215 0.000 1.093 354 Y CB 1.647 40.200 38.460 0.154 0.000 1.203 354 Y HN 0.666 nan 8.280 nan 0.000 0.427 355 A N 7.527 130.110 122.820 -0.395 0.000 2.260 355 A HA 0.526 4.849 4.320 0.005 0.000 0.312 355 A C -0.004 177.231 177.584 -0.583 0.000 1.321 355 A CA -0.708 51.145 52.037 -0.307 0.000 0.928 355 A CB 0.056 18.972 19.000 -0.140 0.000 1.158 355 A HN 0.943 nan 8.150 nan 0.000 0.542 356 R N 2.919 123.209 120.500 -0.350 0.000 2.595 356 R HA -0.020 4.323 4.340 0.005 0.000 0.269 356 R C -0.609 175.564 176.300 -0.213 0.000 0.977 356 R CA 0.514 56.484 56.100 -0.216 0.000 1.093 356 R CB 0.074 30.395 30.300 0.035 0.000 0.904 356 R HN 0.447 nan 8.270 nan 0.000 0.425 357 M N 3.960 123.487 119.600 -0.121 0.000 2.157 357 M HA 0.174 4.657 4.480 0.005 0.000 0.354 357 M C 0.044 176.258 176.300 -0.143 0.000 1.170 357 M CA -0.786 54.458 55.300 -0.094 0.000 1.060 357 M CB 1.382 33.974 32.600 -0.014 0.000 1.615 357 M HN 0.665 nan 8.290 nan 0.000 0.460 358 R N 1.890 122.298 120.500 -0.153 0.000 3.236 358 R HA 0.110 4.453 4.340 0.005 0.000 0.350 358 R C 0.549 176.690 176.300 -0.265 0.000 0.770 358 R CA 0.880 56.827 56.100 -0.254 0.000 1.049 358 R CB -1.571 28.702 30.300 -0.046 0.000 0.909 358 R HN 0.985 nan 8.270 nan 0.000 0.381 359 G N 0.865 109.349 108.800 -0.527 0.000 3.751 359 G HA2 -0.060 3.903 3.960 0.005 0.000 0.216 359 G HA3 -0.060 3.903 3.960 0.005 0.000 0.216 359 G C 0.430 175.249 174.900 -0.135 0.000 0.911 359 G CA -0.078 44.914 45.100 -0.179 0.000 0.869 359 G HN 0.681 nan 8.290 nan 0.000 0.462 360 A N 0.875 123.568 122.820 -0.212 0.000 2.462 360 A HA 0.412 4.735 4.320 0.005 0.000 0.261 360 A C 1.445 178.994 177.584 -0.058 0.000 1.323 360 A CA 0.455 52.441 52.037 -0.085 0.000 0.913 360 A CB -0.836 18.132 19.000 -0.054 0.000 1.028 360 A HN 0.427 nan 8.150 nan 0.000 0.511 361 H N 0.825 119.911 119.070 0.027 0.000 2.509 361 H HA -0.168 4.391 4.556 0.005 0.000 0.293 361 H C 1.268 176.608 175.328 0.021 0.000 1.125 361 H CA 1.995 58.056 56.048 0.023 0.000 1.188 361 H CB -0.179 29.593 29.762 0.015 0.000 1.349 361 H HN 0.684 nan 8.280 nan 0.000 0.528 362 T N -3.698 110.923 114.554 0.112 0.000 3.502 362 T HA 0.047 4.400 4.350 0.005 0.000 0.310 362 T C 0.000 174.713 174.700 0.020 0.000 0.902 362 T CA -0.550 61.588 62.100 0.063 0.000 0.964 362 T CB -0.095 68.805 68.868 0.053 0.000 1.200 362 T HN 0.051 nan 8.240 nan 0.000 0.599 363 N N 1.474 120.177 118.700 0.006 0.000 2.564 363 N HA 0.255 4.998 4.740 0.005 0.000 0.248 363 N C -0.298 175.191 175.510 -0.035 0.000 0.986 363 N CA -0.251 52.762 53.050 -0.060 0.000 0.921 363 N CB 1.715 40.128 38.487 -0.124 0.000 1.136 363 N HN -0.016 nan 8.380 nan 0.000 0.509 364 D N 2.301 122.722 120.400 0.035 0.000 2.097 364 D HA -0.115 4.528 4.640 0.005 0.000 0.195 364 D C 1.835 178.173 176.300 0.062 0.000 0.989 364 D CA 1.248 55.365 54.000 0.194 0.000 0.827 364 D CB 0.406 41.357 40.800 0.252 0.000 0.966 364 D HN 0.369 nan 8.370 nan 0.000 0.456 365 V N 1.040 120.909 119.914 -0.076 0.000 2.407 365 V HA -0.222 3.901 4.120 0.005 0.000 0.248 365 V C 2.417 178.270 176.094 -0.403 0.000 1.055 365 V CA 1.491 63.700 62.300 -0.151 0.000 1.049 365 V CB -0.492 31.231 31.823 -0.167 0.000 0.662 365 V HN 0.168 nan 8.190 nan 0.000 0.455 366 K N 0.164 120.176 120.400 -0.646 0.000 1.985 366 K HA -0.250 4.073 4.320 0.005 0.000 0.210 366 K C 2.333 178.754 176.600 -0.298 0.000 1.047 366 K CA 1.945 57.822 56.287 -0.685 0.000 0.932 366 K CB -0.201 32.003 32.500 -0.493 0.000 0.716 366 K HN 0.535 nan 8.250 nan 0.000 0.439 367 Q N 0.845 120.520 119.800 -0.210 0.000 2.029 367 Q HA -0.224 4.119 4.340 0.005 0.000 0.209 367 Q C 2.282 177.965 176.000 -0.529 0.000 0.999 367 Q CA 2.088 57.760 55.803 -0.218 0.000 0.857 367 Q CB -0.357 28.337 28.738 -0.074 0.000 0.926 367 Q HN 0.370 nan 8.270 nan 0.000 0.415 368 L N 0.430 121.227 121.223 -0.710 0.000 2.021 368 L HA -0.288 4.055 4.340 0.005 0.000 0.215 368 L C 2.235 178.923 176.870 -0.302 0.000 1.074 368 L CA 1.835 56.237 54.840 -0.729 0.000 0.760 368 L CB -0.622 41.230 42.059 -0.344 0.000 0.889 368 L HN 0.426 nan 8.230 nan 0.000 0.433 369 T N -0.683 113.835 114.554 -0.061 0.000 2.607 369 T HA -0.274 4.079 4.350 0.005 0.000 0.267 369 T C 1.582 176.233 174.700 -0.082 0.000 1.049 369 T CA 1.851 64.021 62.100 0.117 0.000 1.162 369 T CB -0.346 68.608 68.868 0.144 0.000 0.863 369 T HN 0.424 nan 8.240 nan 0.000 0.424 370 E N 0.983 121.073 120.200 -0.182 0.000 2.048 370 E HA -0.206 4.147 4.350 0.005 0.000 0.202 370 E C 2.529 178.843 176.600 -0.476 0.000 1.021 370 E CA 1.220 57.467 56.400 -0.256 0.000 0.825 370 E CB -0.391 29.220 29.700 -0.149 0.000 0.756 370 E HN 0.483 nan 8.360 nan 0.000 0.454 371 A N 0.845 123.217 122.820 -0.747 0.000 1.859 371 A HA -0.280 4.043 4.320 0.005 0.000 0.218 371 A C 2.516 179.809 177.584 -0.485 0.000 1.242 371 A CA 2.282 53.773 52.037 -0.910 0.000 0.661 371 A CB -1.298 17.211 19.000 -0.818 0.000 0.842 371 A HN 0.164 nan 8.150 nan 0.000 0.455 372 V N -0.157 119.565 119.914 -0.319 0.000 2.277 372 V HA -0.447 3.676 4.120 0.005 0.000 0.255 372 V C 2.708 178.712 176.094 -0.150 0.000 1.074 372 V CA 2.770 64.918 62.300 -0.252 0.000 1.058 372 V CB -1.151 30.457 31.823 -0.359 0.000 0.656 372 V HN 0.690 nan 8.190 nan 0.000 0.449 373 Q N -0.698 119.002 119.800 -0.167 0.000 1.975 373 Q HA -0.272 4.071 4.340 0.005 0.000 0.205 373 Q C 2.380 178.362 176.000 -0.031 0.000 0.990 373 Q CA 2.061 57.807 55.803 -0.095 0.000 0.845 373 Q CB -0.209 28.351 28.738 -0.296 0.000 0.913 373 Q HN 0.498 nan 8.270 nan 0.000 0.420 374 K N 0.663 120.950 120.400 -0.189 0.000 2.032 374 K HA -0.200 4.122 4.320 0.005 0.000 0.218 374 K C 1.855 178.313 176.600 -0.236 0.000 1.054 374 K CA 1.722 57.880 56.287 -0.215 0.000 0.941 374 K CB -0.703 31.595 32.500 -0.335 0.000 0.720 374 K HN 0.235 nan 8.250 nan 0.000 0.449 375 I N 0.523 120.917 120.570 -0.293 0.000 2.145 375 I HA -0.382 3.791 4.170 0.005 0.000 0.244 375 I C 1.985 178.060 176.117 -0.068 0.000 1.075 375 I CA 1.872 63.021 61.300 -0.252 0.000 1.332 375 I CB -0.828 37.062 38.000 -0.182 0.000 1.033 375 I HN 0.229 nan 8.210 nan 0.000 0.410 376 T N -0.172 114.425 114.554 0.073 0.000 2.708 376 T HA -0.160 4.192 4.350 0.005 0.000 0.266 376 T C 1.932 176.488 174.700 -0.239 0.000 1.037 376 T CA 2.017 64.094 62.100 -0.040 0.000 1.146 376 T CB -0.550 68.246 68.868 -0.120 0.000 0.865 376 T HN 0.368 nan 8.240 nan 0.000 0.435 377 T N 2.529 117.023 114.554 -0.099 0.000 2.624 377 T HA -0.178 4.175 4.350 0.005 0.000 0.268 377 T C 1.950 176.567 174.700 -0.139 0.000 1.041 377 T CA 1.654 63.746 62.100 -0.013 0.000 1.159 377 T CB -0.440 68.521 68.868 0.155 0.000 0.863 377 T HN 0.582 nan 8.240 nan 0.000 0.434 378 E N 1.256 121.331 120.200 -0.208 0.000 2.033 378 E HA -0.139 4.214 4.350 0.005 0.000 0.199 378 E C 2.632 179.134 176.600 -0.165 0.000 1.011 378 E CA 1.601 57.840 56.400 -0.269 0.000 0.815 378 E CB -0.400 28.909 29.700 -0.651 0.000 0.755 378 E HN 0.448 nan 8.360 nan 0.000 0.451 379 S N 1.442 117.084 115.700 -0.097 0.000 2.389 379 S HA -0.216 4.256 4.470 0.005 0.000 0.231 379 S C 2.058 176.576 174.600 -0.137 0.000 1.052 379 S CA 1.223 59.469 58.200 0.078 0.000 1.053 379 S CB -0.374 62.907 63.200 0.135 0.000 0.886 379 S HN 0.187 nan 8.310 nan 0.000 0.456 380 I N 1.438 121.798 120.570 -0.349 0.000 2.099 380 I HA -0.137 4.036 4.170 0.005 0.000 0.239 380 I C 2.437 178.279 176.117 -0.459 0.000 1.066 380 I CA 1.052 62.007 61.300 -0.575 0.000 1.324 380 I CB -1.726 35.800 38.000 -0.789 0.000 1.037 380 I HN 0.189 nan 8.210 nan 0.000 0.401 381 V N 1.544 121.223 119.914 -0.392 0.000 2.220 381 V HA -0.310 3.813 4.120 0.005 0.000 0.250 381 V C 2.530 178.523 176.094 -0.168 0.000 1.056 381 V CA 1.815 63.974 62.300 -0.235 0.000 1.016 381 V CB -0.487 31.333 31.823 -0.004 0.000 0.639 381 V HN 0.187 nan 8.190 nan 0.000 0.446 382 I N -0.869 119.520 120.570 -0.302 0.000 2.034 382 I HA -0.226 3.947 4.170 0.005 0.000 0.228 382 I C 2.245 178.041 176.117 -0.535 0.000 1.041 382 I CA 1.970 62.890 61.300 -0.634 0.000 1.321 382 I CB -1.527 35.612 38.000 -1.434 0.000 1.062 382 I HN 0.443 nan 8.210 nan 0.000 0.389 383 W N 0.801 121.941 121.300 -0.266 0.000 3.290 383 W HA 0.370 5.032 4.660 0.005 0.000 0.287 383 W C 0.996 177.087 176.519 -0.713 0.000 1.288 383 W CA 0.449 57.501 57.345 -0.489 0.000 1.725 383 W CB -0.865 28.176 29.460 -0.698 0.000 1.103 383 W HN 0.470 nan 8.180 nan 0.000 0.670 384 G N 3.047 111.535 108.800 -0.521 0.000 2.352 384 G HA2 -0.300 3.662 3.960 0.005 0.000 0.283 384 G HA3 -0.300 3.662 3.960 0.005 0.000 0.283 384 G C -0.106 174.511 174.900 -0.472 0.000 0.946 384 G CA 1.081 45.772 45.100 -0.681 0.000 1.317 384 G HN 0.298 nan 8.290 nan 0.000 0.478 385 K N 0.093 120.243 120.400 -0.416 0.000 2.609 385 K HA 0.394 4.717 4.320 0.005 0.000 0.261 385 K C 0.171 176.628 176.600 -0.239 0.000 0.945 385 K CA -0.176 55.975 56.287 -0.228 0.000 0.898 385 K CB 0.539 33.012 32.500 -0.046 0.000 1.349 385 K HN 0.466 nan 8.250 nan 0.000 0.420 386 T N 2.449 116.883 114.554 -0.199 0.000 2.884 386 T HA 0.401 4.754 4.350 0.005 0.000 0.298 386 T C -1.992 172.666 174.700 -0.070 0.000 0.998 386 T CA -1.020 60.992 62.100 -0.146 0.000 1.124 386 T CB 0.780 69.620 68.868 -0.047 0.000 0.931 386 T HN 0.368 nan 8.240 nan 0.000 0.531 387 P HA 0.376 nan 4.420 nan 0.000 0.281 387 P C -0.865 176.354 177.300 -0.135 0.000 1.264 387 P CA -0.952 62.025 63.100 -0.205 0.000 0.824 387 P CB 1.206 32.676 31.700 -0.383 0.000 1.092 388 K N 1.173 121.441 120.400 -0.219 0.000 2.172 388 K HA 0.391 4.713 4.320 0.005 0.000 0.276 388 K C -0.842 175.625 176.600 -0.221 0.000 1.013 388 K CA -0.447 55.788 56.287 -0.086 0.000 0.913 388 K CB 0.231 32.658 32.500 -0.121 0.000 1.055 388 K HN 0.201 nan 8.250 nan 0.000 0.461 389 F N 2.288 122.180 119.950 -0.097 0.000 2.403 389 F HA 0.381 4.911 4.527 0.005 0.000 0.326 389 F C 0.263 175.956 175.800 -0.178 0.000 1.081 389 F CA -0.526 57.395 58.000 -0.133 0.000 1.041 389 F CB 1.382 40.293 39.000 -0.148 0.000 1.234 389 F HN 0.297 nan 8.300 nan 0.000 0.503 390 K N 3.133 123.525 120.400 -0.012 0.000 2.575 390 K HA 0.443 4.766 4.320 0.005 0.000 0.236 390 K C -1.446 175.132 176.600 -0.037 0.000 0.976 390 K CA -0.258 55.998 56.287 -0.052 0.000 0.985 390 K CB 0.935 33.425 32.500 -0.017 0.000 1.198 390 K HN 0.449 nan 8.250 nan 0.000 0.464 391 L N 4.211 125.337 121.223 -0.162 0.000 2.292 391 L HA 0.399 4.742 4.340 0.005 0.000 0.284 391 L C -1.885 175.003 176.870 0.031 0.000 1.065 391 L CA -2.053 52.702 54.840 -0.142 0.000 0.806 391 L CB 0.822 42.582 42.059 -0.498 0.000 1.175 391 L HN 0.319 nan 8.230 nan 0.000 0.431 392 P HA 0.290 nan 4.420 nan 0.000 0.238 392 P C -0.643 176.768 177.300 0.185 0.000 1.794 392 P CA 0.201 63.394 63.100 0.154 0.000 1.088 392 P CB 0.620 32.422 31.700 0.171 0.000 1.923 393 I N -0.133 120.558 120.570 0.201 0.000 2.746 393 I HA 0.138 4.311 4.170 0.005 0.000 0.290 393 I C -1.072 175.131 176.117 0.142 0.000 1.600 393 I CA -0.752 60.670 61.300 0.202 0.000 1.019 393 I CB 2.468 40.622 38.000 0.256 0.000 1.426 393 I HN -0.028 nan 8.210 nan 0.000 0.460 394 Q N 5.425 125.253 119.800 0.047 0.000 2.361 394 Q HA 0.022 4.365 4.340 0.005 0.000 0.276 394 Q C 0.867 176.624 176.000 -0.404 0.000 1.022 394 Q CA 0.290 56.025 55.803 -0.113 0.000 0.898 394 Q CB 1.280 29.994 28.738 -0.039 0.000 1.246 394 Q HN 0.519 nan 8.270 nan 0.000 0.410 395 K N 2.764 122.666 120.400 -0.830 0.000 2.044 395 K HA -0.282 4.041 4.320 0.005 0.000 0.210 395 K C 1.036 177.385 176.600 -0.418 0.000 1.049 395 K CA 1.996 57.542 56.287 -1.234 0.000 0.927 395 K CB 0.209 32.241 32.500 -0.781 0.000 0.713 395 K HN 0.526 nan 8.250 nan 0.000 0.443 396 E N 0.220 120.279 120.200 -0.236 0.000 2.035 396 E HA -0.185 4.168 4.350 0.005 0.000 0.204 396 E C 2.060 178.609 176.600 -0.085 0.000 1.025 396 E CA 2.385 58.709 56.400 -0.126 0.000 0.835 396 E CB -0.783 28.869 29.700 -0.079 0.000 0.764 396 E HN 0.359 nan 8.360 nan 0.000 0.457 397 T N 0.563 115.126 114.554 0.014 0.000 2.597 397 T HA -0.236 4.117 4.350 0.005 0.000 0.267 397 T C 1.381 176.222 174.700 0.235 0.000 1.053 397 T CA 1.507 63.723 62.100 0.194 0.000 1.165 397 T CB -0.665 68.362 68.868 0.265 0.000 0.863 397 T HN 0.406 nan 8.240 nan 0.000 0.427 398 W N 2.005 123.308 121.300 0.005 0.000 2.325 398 W HA -0.164 4.498 4.660 0.004 0.000 0.299 398 W C 1.657 178.265 176.519 0.149 0.000 1.215 398 W CA 1.514 58.889 57.345 0.049 0.000 1.244 398 W CB -0.163 29.288 29.460 -0.014 0.000 1.140 398 W HN 0.461 nan 8.180 nan 0.000 0.523 399 E N -0.936 119.309 120.200 0.075 0.000 2.371 399 E HA -0.090 4.263 4.350 0.005 0.000 0.194 399 E C 2.009 178.437 176.600 -0.285 0.000 1.012 399 E CA 1.315 57.706 56.400 -0.015 0.000 0.860 399 E CB -0.088 29.591 29.700 -0.035 0.000 0.811 399 E HN 0.067 nan 8.360 nan 0.000 0.502 400 T N -0.396 113.926 114.554 -0.386 0.000 2.942 400 T HA -0.063 4.289 4.350 0.005 0.000 0.265 400 T C 0.810 175.020 174.700 -0.816 0.000 1.062 400 T CA 0.726 62.361 62.100 -0.775 0.000 1.139 400 T CB 0.045 68.057 68.868 -1.428 0.000 0.883 400 T HN 0.340 nan 8.240 nan 0.000 0.468 401 W N -0.150 121.066 121.300 -0.141 0.000 2.661 401 W HA 0.259 4.922 4.660 0.004 0.000 0.288 401 W C 1.898 178.334 176.519 -0.137 0.000 1.014 401 W CA -0.991 56.303 57.345 -0.085 0.000 1.396 401 W CB -0.631 28.916 29.460 0.145 0.000 0.963 401 W HN 0.347 nan 8.180 nan 0.000 0.584 402 W N 2.582 123.662 121.300 -0.366 0.000 2.305 402 W HA -0.302 4.361 4.660 0.004 0.000 0.308 402 W C 1.589 177.986 176.519 -0.204 0.000 1.226 402 W CA 2.707 59.655 57.345 -0.663 0.000 1.253 402 W CB -1.780 26.562 29.460 -1.863 0.000 1.146 402 W HN -0.180 nan 8.180 nan 0.000 0.507 403 T N -0.541 113.227 114.554 -1.310 0.000 2.759 403 T HA -0.264 4.089 4.350 0.005 0.000 0.269 403 T C 1.499 176.076 174.700 -0.204 0.000 1.042 403 T CA 1.719 63.186 62.100 -1.056 0.000 1.140 403 T CB -0.777 67.341 68.868 -1.251 0.000 0.864 403 T HN 0.115 nan 8.240 nan 0.000 0.455 404 E N 0.629 120.709 120.200 -0.199 0.000 2.463 404 E HA -0.056 4.297 4.350 0.005 0.000 0.201 404 E C 0.547 176.841 176.600 -0.509 0.000 1.045 404 E CA 0.862 57.089 56.400 -0.288 0.000 0.872 404 E CB -0.087 29.386 29.700 -0.379 0.000 0.797 404 E HN 0.839 nan 8.360 nan 0.000 0.538 405 Y N -2.839 117.519 120.300 0.097 0.000 2.610 405 Y HA 0.133 4.685 4.550 0.004 0.000 0.254 405 Y C 0.734 176.736 175.900 0.170 0.000 1.110 405 Y CA -0.906 57.254 58.100 0.099 0.000 1.238 405 Y CB 0.016 38.510 38.460 0.057 0.000 1.322 405 Y HN 0.020 nan 8.280 nan 0.000 0.547 406 W N 3.784 125.186 121.300 0.170 0.000 2.170 406 W HA 0.343 5.006 4.660 0.004 0.000 0.336 406 W C -0.830 175.751 176.519 0.104 0.000 1.283 406 W CA 0.656 58.122 57.345 0.203 0.000 1.224 406 W CB 0.816 30.495 29.460 0.365 0.000 1.132 406 W HN 0.101 nan 8.180 nan 0.000 0.571 407 Q N 3.967 123.486 119.800 -0.469 0.000 3.660 407 Q HA 0.491 4.834 4.340 0.005 0.000 0.194 407 Q C -1.045 174.570 176.000 -0.641 0.000 0.872 407 Q CA -0.290 55.297 55.803 -0.359 0.000 0.756 407 Q CB 1.178 29.777 28.738 -0.232 0.000 1.443 407 Q HN 0.438 nan 8.270 nan 0.000 0.460 408 A N -0.284 122.188 122.820 -0.579 0.000 2.594 408 A HA 0.482 4.805 4.320 0.005 0.000 0.296 408 A C 0.575 177.966 177.584 -0.321 0.000 1.056 408 A CA -0.414 51.174 52.037 -0.749 0.000 0.693 408 A CB 0.743 18.782 19.000 -1.601 0.000 1.278 408 A HN 0.401 nan 8.150 nan 0.000 0.408 409 T N -1.084 113.218 114.554 -0.421 0.000 2.962 409 T HA 0.047 4.400 4.350 0.005 0.000 0.270 409 T C 0.655 175.428 174.700 0.123 0.000 1.088 409 T CA 1.216 63.260 62.100 -0.094 0.000 1.127 409 T CB -0.488 68.358 68.868 -0.037 0.000 0.883 409 T HN 0.873 nan 8.240 nan 0.000 0.493 410 W N 0.460 122.013 121.300 0.421 0.000 2.576 410 W HA 0.745 5.408 4.660 0.005 0.000 0.360 410 W C -1.094 175.815 176.519 0.649 0.000 1.109 410 W CA -1.829 55.790 57.345 0.457 0.000 1.237 410 W CB 0.812 30.531 29.460 0.433 0.000 1.369 410 W HN -0.105 nan 8.180 nan 0.000 0.609 411 I N 3.271 124.337 120.570 0.826 0.000 2.468 411 I HA 0.191 4.364 4.170 0.005 0.000 0.284 411 I C -1.916 174.421 176.117 0.366 0.000 1.038 411 I CA -2.147 59.481 61.300 0.548 0.000 1.083 411 I CB 1.869 39.989 38.000 0.199 0.000 1.223 411 I HN -0.022 nan 8.210 nan 0.000 0.443 412 P HA 0.187 nan 4.420 nan 0.000 0.286 412 P C -0.661 176.649 177.300 0.016 0.000 1.293 412 P CA -0.261 63.001 63.100 0.269 0.000 0.770 412 P CB 0.972 32.919 31.700 0.412 0.000 1.206 413 E N -0.707 119.526 120.200 0.055 0.000 2.242 413 E HA 0.405 4.758 4.350 0.005 0.000 0.275 413 E C -0.680 175.935 176.600 0.025 0.000 1.002 413 E CA -0.016 56.305 56.400 -0.132 0.000 0.841 413 E CB 0.859 30.509 29.700 -0.084 0.000 1.109 413 E HN 0.487 nan 8.360 nan 0.000 0.394 414 W N 0.714 121.900 121.300 -0.190 0.000 3.213 414 W HA 0.502 5.165 4.660 0.006 0.000 0.318 414 W C -1.032 175.164 176.519 -0.539 0.000 1.248 414 W CA -0.929 56.197 57.345 -0.365 0.000 1.187 414 W CB 0.161 29.258 29.460 -0.604 0.000 1.403 414 W HN 0.440 nan 8.180 nan 0.000 0.556 415 E N 1.015 121.042 120.200 -0.289 0.000 2.369 415 E HA 0.765 5.118 4.350 0.005 0.000 0.270 415 E C -1.717 174.499 176.600 -0.640 0.000 0.909 415 E CA -1.104 55.060 56.400 -0.394 0.000 0.775 415 E CB 2.482 32.106 29.700 -0.127 0.000 1.270 415 E HN 0.296 nan 8.360 nan 0.000 0.445 416 F N 0.579 120.532 119.950 0.005 0.000 2.469 416 F HA 0.575 5.106 4.527 0.006 0.000 0.332 416 F C 0.211 176.015 175.800 0.007 0.000 1.103 416 F CA -0.776 57.206 58.000 -0.030 0.000 0.979 416 F CB 1.961 40.944 39.000 -0.030 0.000 1.137 416 F HN 0.471 nan 8.300 nan 0.000 0.463 417 V N -0.677 119.336 119.914 0.165 0.000 3.165 417 V HA 0.650 4.772 4.120 0.005 0.000 0.309 417 V C -1.326 174.834 176.094 0.110 0.000 1.267 417 V CA -1.194 61.176 62.300 0.118 0.000 1.067 417 V CB 2.212 34.084 31.823 0.082 0.000 1.082 417 V HN 0.604 nan 8.190 nan 0.000 0.451 418 N N 0.824 119.578 118.700 0.090 0.000 2.816 418 N HA 0.443 5.186 4.740 0.005 0.000 0.236 418 N C -0.505 175.050 175.510 0.075 0.000 1.076 418 N CA -0.286 52.810 53.050 0.078 0.000 0.902 418 N CB 0.840 39.367 38.487 0.066 0.000 1.149 418 N HN 0.829 nan 8.380 nan 0.000 0.506 419 T N 2.744 117.345 114.554 0.078 0.000 2.542 419 T HA -0.040 4.313 4.350 0.005 0.000 0.246 419 T C -2.186 172.553 174.700 0.065 0.000 1.052 419 T CA -0.211 61.935 62.100 0.078 0.000 1.251 419 T CB -0.309 68.601 68.868 0.070 0.000 1.031 419 T HN 0.242 nan 8.240 nan 0.000 0.498 420 P HA 0.152 nan 4.420 nan 0.000 0.266 420 P C -1.741 175.579 177.300 0.033 0.000 1.215 420 P CA -1.400 61.738 63.100 0.063 0.000 0.763 420 P CB 0.458 32.214 31.700 0.094 0.000 0.806 421 P HA -0.231 nan 4.420 nan 0.000 0.218 421 P C 1.051 178.319 177.300 -0.053 0.000 1.152 421 P CA 1.364 64.458 63.100 -0.009 0.000 0.857 421 P CB -0.150 31.547 31.700 -0.004 0.000 0.787 422 L N -0.497 120.679 121.223 -0.078 0.000 1.943 422 L HA -0.174 4.169 4.340 0.005 0.000 0.215 422 L C 2.576 179.208 176.870 -0.397 0.000 1.074 422 L CA 1.983 56.694 54.840 -0.215 0.000 0.759 422 L CB -2.355 39.594 42.059 -0.184 0.000 0.888 422 L HN -0.078 nan 8.230 nan 0.000 0.433 423 V N -1.622 118.056 119.914 -0.393 0.000 2.495 423 V HA -0.354 3.769 4.120 0.005 0.000 0.260 423 V C 2.545 178.662 176.094 0.038 0.000 1.097 423 V CA 2.446 64.568 62.300 -0.296 0.000 1.105 423 V CB -0.883 31.032 31.823 0.154 0.000 0.678 423 V HN 0.621 nan 8.190 nan 0.000 0.469 424 K N 0.207 120.615 120.400 0.013 0.000 2.021 424 K HA -0.038 4.285 4.320 0.005 0.000 0.205 424 K C 2.077 178.679 176.600 0.004 0.000 1.047 424 K CA 1.655 57.982 56.287 0.065 0.000 0.943 424 K CB -0.491 32.023 32.500 0.023 0.000 0.725 424 K HN 0.499 nan 8.250 nan 0.000 0.439 425 L N 0.983 122.167 121.223 -0.065 0.000 2.187 425 L HA -0.184 4.159 4.340 0.005 0.000 0.213 425 L C 2.277 179.088 176.870 -0.098 0.000 1.100 425 L CA 1.399 56.193 54.840 -0.076 0.000 0.765 425 L CB -1.390 40.621 42.059 -0.080 0.000 0.904 425 L HN 0.439 nan 8.230 nan 0.000 0.437 426 W N -0.615 120.442 121.300 -0.406 0.000 2.444 426 W HA -0.223 4.439 4.660 0.004 0.000 0.308 426 W C 2.189 178.487 176.519 -0.368 0.000 1.183 426 W CA 0.962 57.992 57.345 -0.524 0.000 1.340 426 W CB -0.376 28.442 29.460 -1.070 0.000 1.138 426 W HN 0.127 nan 8.180 nan 0.000 0.510 427 Y N 1.474 121.746 120.300 -0.046 0.000 2.509 427 Y HA -0.157 4.395 4.550 0.004 0.000 0.293 427 Y C 2.745 178.571 175.900 -0.123 0.000 1.133 427 Y CA 1.794 59.839 58.100 -0.092 0.000 1.283 427 Y CB -1.042 37.474 38.460 0.093 0.000 1.001 427 Y HN 0.195 nan 8.280 nan 0.000 0.555 428 Q N 0.112 119.907 119.800 -0.009 0.000 2.226 428 Q HA -0.148 4.195 4.340 0.005 0.000 0.204 428 Q C 0.214 176.158 176.000 -0.093 0.000 0.975 428 Q CA 0.858 56.642 55.803 -0.032 0.000 0.866 428 Q CB -0.094 28.616 28.738 -0.047 0.000 0.915 428 Q HN 0.305 nan 8.270 nan 0.000 0.440 429 L N 2.538 123.638 121.223 -0.206 0.000 2.583 429 L HA 0.239 4.582 4.340 0.005 0.000 0.239 429 L C -0.459 176.246 176.870 -0.275 0.000 1.347 429 L CA 0.384 55.062 54.840 -0.269 0.000 1.246 429 L CB 0.189 41.997 42.059 -0.418 0.000 1.496 429 L HN 0.138 nan 8.230 nan 0.000 0.413 430 E N 0.431 120.552 120.200 -0.132 0.000 2.249 430 E HA 0.286 4.639 4.350 0.005 0.000 0.263 430 E C -0.237 176.336 176.600 -0.044 0.000 0.950 430 E CA -0.856 55.501 56.400 -0.072 0.000 0.827 430 E CB 1.004 30.707 29.700 0.006 0.000 1.220 430 E HN -0.172 nan 8.360 nan 0.000 0.411 431 K N 2.507 122.896 120.400 -0.018 0.000 2.366 431 K HA -0.029 4.294 4.320 0.005 0.000 0.279 431 K C -0.412 176.192 176.600 0.008 0.000 1.098 431 K CA 0.502 56.786 56.287 -0.004 0.000 1.087 431 K CB -0.241 32.269 32.500 0.016 0.000 0.901 431 K HN 0.599 nan 8.250 nan 0.000 0.463 432 E N 0.000 120.199 120.200 -0.002 0.000 2.725 432 E HA 0.000 4.353 4.350 0.005 0.000 0.291 432 E CA 0.000 56.402 56.400 0.004 0.000 0.976 432 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 432 E HN 0.000 nan 8.360 nan 0.000 0.440