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 1cqi_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNLHEYQAKQ LFARYGLPAP VGYACTTPRE AEEAASKIGA GPWVVKCQVH DATA SEQUENCE AGGRGKAGGV KVVNSKEDIR AFAENWLGKR LVTYQTDANG QPVNQILVEA DATA SEQUENCE ATDIAKELYL GAVVDRSSRR VVFMASTEGG VEIEKVAEET PHLIHKVALD DATA SEQUENCE PLTGPMPYQG RELAFKLGLE GKLVQQFTKI FMGLATIFLE RDLALIEINP DATA SEQUENCE LVITKQGDLI CLDGKLGADG NALFRQPDLR EMRDQSQEDP REAQAAQWEL DATA SEQUENCE NYVALDGNIG CMVNGAGLAM GTMDIVKLHG GEPANFLDVG GGATKERVTE DATA SEQUENCE AFKIILSDDK VKAVLVNIFG GIVRCDLIAD GIIGAVAEVG VNVPVVVRLE DATA SEQUENCE GNNAELGAKK LADSGLNIIA AKGLTDAAQQ VVAAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.190 176.300 -0.183 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.103 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.086 0.000 1.302 2 N N 3.108 121.645 118.700 -0.272 0.000 2.472 2 N HA 0.827 5.566 4.740 -0.001 0.000 0.289 2 N C -1.503 173.627 175.510 -0.633 0.000 1.156 2 N CA -0.667 52.075 53.050 -0.513 0.000 0.940 2 N CB 1.683 39.706 38.487 -0.773 0.000 1.200 2 N HN 0.473 nan 8.380 nan 0.000 0.511 3 L N 0.656 121.528 121.223 -0.584 0.000 2.323 3 L HA 0.442 4.781 4.340 -0.001 0.000 0.265 3 L C -0.117 176.514 176.870 -0.399 0.000 1.012 3 L CA -0.952 53.635 54.840 -0.422 0.000 0.820 3 L CB 1.481 43.360 42.059 -0.300 0.000 1.334 3 L HN 0.484 nan 8.230 nan 0.000 0.427 4 H N 0.711 119.684 119.070 -0.161 0.000 2.597 4 H HA 0.040 4.595 4.556 -0.002 0.000 0.370 4 H C 0.476 175.693 175.328 -0.184 0.000 1.281 4 H CA 0.074 56.066 56.048 -0.093 0.000 1.422 4 H CB 1.535 31.227 29.762 -0.117 0.000 1.524 4 H HN 0.672 nan 8.280 nan 0.000 0.607 5 E N 1.442 121.717 120.200 0.126 0.000 2.031 5 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 5 E C 1.782 178.374 176.600 -0.013 0.000 0.994 5 E CA 1.429 57.851 56.400 0.036 0.000 0.800 5 E CB -0.182 29.577 29.700 0.098 0.000 0.752 5 E HN 0.703 nan 8.360 nan 0.000 0.447 6 Y N 0.509 120.814 120.300 0.009 0.000 2.403 6 Y HA -0.102 4.447 4.550 -0.001 0.000 0.291 6 Y C 1.892 177.763 175.900 -0.049 0.000 1.143 6 Y CA 1.255 59.341 58.100 -0.024 0.000 1.257 6 Y CB -0.471 37.976 38.460 -0.022 0.000 0.984 6 Y HN 0.046 nan 8.280 nan 0.000 0.550 7 Q N 0.633 119.983 119.800 -0.750 0.000 2.187 7 Q HA 0.027 4.366 4.340 -0.001 0.000 0.199 7 Q C 2.559 178.324 176.000 -0.393 0.000 0.957 7 Q CA 0.986 56.438 55.803 -0.585 0.000 0.857 7 Q CB -0.162 28.235 28.738 -0.568 0.000 0.929 7 Q HN 0.663 nan 8.270 nan 0.000 0.453 8 A N 1.463 124.020 122.820 -0.438 0.000 1.897 8 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 8 A C 1.870 178.857 177.584 -0.995 0.000 1.181 8 A CA 1.138 52.757 52.037 -0.696 0.000 0.620 8 A CB -0.165 18.449 19.000 -0.642 0.000 0.821 8 A HN 0.113 nan 8.150 nan 0.000 0.443 9 K N -0.661 119.430 120.400 -0.515 0.000 2.211 9 K HA -0.145 4.174 4.320 -0.001 0.000 0.203 9 K C 2.276 178.825 176.600 -0.085 0.000 1.050 9 K CA 1.317 57.486 56.287 -0.196 0.000 0.945 9 K CB -0.067 32.443 32.500 0.018 0.000 0.732 9 K HN 0.653 nan 8.250 nan 0.000 0.451 10 Q N 0.724 120.451 119.800 -0.122 0.000 2.083 10 Q HA -0.071 4.268 4.340 -0.001 0.000 0.198 10 Q C 2.056 178.044 176.000 -0.021 0.000 0.969 10 Q CA 0.847 56.632 55.803 -0.029 0.000 0.838 10 Q CB 0.130 28.860 28.738 -0.014 0.000 0.900 10 Q HN 0.292 nan 8.270 nan 0.000 0.436 11 L N -0.022 121.130 121.223 -0.117 0.000 2.093 11 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 11 L C 1.948 178.934 176.870 0.192 0.000 1.085 11 L CA 0.607 55.445 54.840 -0.004 0.000 0.755 11 L CB -0.165 41.813 42.059 -0.134 0.000 0.904 11 L HN 0.249 nan 8.230 nan 0.000 0.435 12 F N -0.140 119.836 119.950 0.044 0.000 2.134 12 F HA -0.197 4.329 4.527 -0.001 0.000 0.299 12 F C 2.599 178.444 175.800 0.074 0.000 1.097 12 F CA 0.809 58.835 58.000 0.043 0.000 1.264 12 F CB -1.460 37.538 39.000 -0.002 0.000 1.001 12 F HN 0.079 nan 8.300 nan 0.000 0.479 13 A N 0.061 123.030 122.820 0.250 0.000 1.933 13 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 13 A C 2.393 180.043 177.584 0.110 0.000 1.175 13 A CA 1.432 53.553 52.037 0.139 0.000 0.628 13 A CB -0.660 18.392 19.000 0.086 0.000 0.814 13 A HN 0.299 nan 8.150 nan 0.000 0.444 14 R N -2.183 118.392 120.500 0.125 0.000 2.115 14 R HA -0.095 4.244 4.340 -0.001 0.000 0.230 14 R C 0.867 177.136 176.300 -0.051 0.000 1.111 14 R CA 1.374 57.488 56.100 0.023 0.000 0.976 14 R CB -0.245 30.055 30.300 0.000 0.000 0.870 14 R HN 0.672 nan 8.270 nan 0.000 0.445 15 Y N -0.720 119.603 120.300 0.039 0.000 2.468 15 Y HA 0.225 4.774 4.550 -0.002 0.000 0.268 15 Y C 1.401 177.298 175.900 -0.004 0.000 1.177 15 Y CA 0.366 58.475 58.100 0.015 0.000 1.265 15 Y CB 0.820 39.292 38.460 0.022 0.000 1.103 15 Y HN 0.237 nan 8.280 nan 0.000 0.522 16 G N 0.396 109.266 108.800 0.116 0.000 2.148 16 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.254 16 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.254 16 G C 0.092 175.008 174.900 0.027 0.000 0.981 16 G CA 0.022 45.154 45.100 0.053 0.000 0.670 16 G HN 0.256 nan 8.290 nan 0.000 0.528 17 L N 1.663 122.903 121.223 0.028 0.000 2.417 17 L HA 0.403 4.742 4.340 -0.001 0.000 0.268 17 L C -1.255 175.590 176.870 -0.041 0.000 1.158 17 L CA -1.775 53.022 54.840 -0.073 0.000 0.819 17 L CB 0.498 42.425 42.059 -0.220 0.000 1.112 17 L HN 0.028 nan 8.230 nan 0.000 0.458 18 P HA 0.355 nan 4.420 nan 0.000 0.286 18 P C -1.212 176.080 177.300 -0.014 0.000 1.269 18 P CA -0.253 62.829 63.100 -0.031 0.000 0.787 18 P CB 1.778 33.455 31.700 -0.038 0.000 0.920 19 A N 4.844 127.684 122.820 0.033 0.000 2.515 19 A HA 0.813 5.132 4.320 -0.001 0.000 0.296 19 A C -2.605 175.000 177.584 0.034 0.000 1.094 19 A CA -1.546 50.529 52.037 0.062 0.000 0.718 19 A CB 0.806 19.888 19.000 0.137 0.000 1.307 19 A HN 0.417 nan 8.150 nan 0.000 0.408 20 P HA 0.318 nan 4.420 nan 0.000 0.274 20 P C -0.490 176.804 177.300 -0.010 0.000 1.260 20 P CA -0.203 62.906 63.100 0.015 0.000 0.793 20 P CB 0.596 32.311 31.700 0.024 0.000 1.048 21 V N 0.257 120.154 119.914 -0.028 0.000 2.498 21 V HA 0.608 4.727 4.120 -0.001 0.000 0.279 21 V C 0.858 176.863 176.094 -0.148 0.000 1.048 21 V CA 0.788 63.027 62.300 -0.102 0.000 0.967 21 V CB 0.462 32.241 31.823 -0.074 0.000 0.988 21 V HN 1.003 nan 8.190 nan 0.000 0.473 22 G N 4.276 112.882 108.800 -0.322 0.000 2.608 22 G HA2 0.627 4.586 3.960 -0.001 0.000 0.291 22 G HA3 0.627 4.586 3.960 -0.001 0.000 0.291 22 G C -2.290 172.299 174.900 -0.519 0.000 1.425 22 G CA -0.475 44.445 45.100 -0.300 0.000 0.787 22 G HN 0.378 nan 8.290 nan 0.000 0.484 23 Y N -0.350 119.951 120.300 0.001 0.000 2.457 23 Y HA 0.663 5.213 4.550 -0.001 0.000 0.343 23 Y C 0.515 176.358 175.900 -0.095 0.000 0.994 23 Y CA -0.694 57.383 58.100 -0.039 0.000 1.031 23 Y CB 2.418 40.851 38.460 -0.046 0.000 1.246 23 Y HN 0.838 nan 8.280 nan 0.000 0.449 24 A N 1.976 124.780 122.820 -0.028 0.000 2.409 24 A HA 0.579 4.898 4.320 -0.001 0.000 0.262 24 A C -0.716 176.760 177.584 -0.180 0.000 1.113 24 A CA -0.189 51.684 52.037 -0.274 0.000 0.790 24 A CB -0.314 18.233 19.000 -0.756 0.000 1.046 24 A HN 0.818 nan 8.150 nan 0.000 0.496 25 C N 1.700 120.904 119.300 -0.160 0.000 2.498 25 C HA 0.631 5.090 4.460 -0.001 0.000 0.316 25 C C 1.584 176.509 174.990 -0.109 0.000 1.209 25 C CA 0.169 59.123 59.018 -0.107 0.000 1.518 25 C CB 1.339 29.046 27.740 -0.055 0.000 2.147 25 C HN 0.958 nan 8.230 nan 0.000 0.483 26 T N -2.298 112.201 114.554 -0.091 0.000 3.054 26 T HA 0.234 4.583 4.350 -0.001 0.000 0.255 26 T C 0.371 175.040 174.700 -0.052 0.000 1.035 26 T CA 0.314 62.369 62.100 -0.075 0.000 0.941 26 T CB -0.034 68.792 68.868 -0.069 0.000 1.026 26 T HN 0.860 nan 8.240 nan 0.000 0.533 27 T N -1.605 112.920 114.554 -0.048 0.000 2.923 27 T HA 0.524 4.873 4.350 -0.001 0.000 0.311 27 T C -2.671 172.009 174.700 -0.032 0.000 1.183 27 T CA -1.525 60.553 62.100 -0.037 0.000 1.020 27 T CB 2.059 70.904 68.868 -0.037 0.000 1.165 27 T HN -0.335 nan 8.240 nan 0.000 0.482 28 P HA -0.200 nan 4.420 nan 0.000 0.217 28 P C 1.603 178.887 177.300 -0.027 0.000 1.158 28 P CA 1.322 64.413 63.100 -0.014 0.000 0.887 28 P CB 0.094 31.786 31.700 -0.013 0.000 0.792 29 R N 0.255 120.733 120.500 -0.035 0.000 2.073 29 R HA -0.170 4.169 4.340 -0.001 0.000 0.234 29 R C 2.146 178.408 176.300 -0.063 0.000 1.134 29 R CA 1.769 57.841 56.100 -0.046 0.000 0.952 29 R CB -0.561 29.713 30.300 -0.044 0.000 0.850 29 R HN 0.190 nan 8.270 nan 0.000 0.433 30 E N 0.010 120.172 120.200 -0.064 0.000 2.085 30 E HA -0.228 4.121 4.350 -0.001 0.000 0.194 30 E C 1.967 178.514 176.600 -0.089 0.000 0.994 30 E CA 1.285 57.635 56.400 -0.083 0.000 0.801 30 E CB -0.151 29.502 29.700 -0.079 0.000 0.743 30 E HN 0.515 nan 8.360 nan 0.000 0.453 31 A N 1.544 124.326 122.820 -0.063 0.000 1.858 31 A HA -0.259 4.060 4.320 -0.001 0.000 0.216 31 A C 2.090 179.611 177.584 -0.105 0.000 1.190 31 A CA 1.692 53.696 52.037 -0.055 0.000 0.617 31 A CB -0.572 18.425 19.000 -0.004 0.000 0.827 31 A HN 0.273 nan 8.150 nan 0.000 0.443 32 E N -0.008 120.135 120.200 -0.094 0.000 2.070 32 E HA -0.267 4.082 4.350 -0.001 0.000 0.197 32 E C 1.906 178.406 176.600 -0.168 0.000 1.004 32 E CA 1.741 58.065 56.400 -0.127 0.000 0.805 32 E CB -0.193 29.457 29.700 -0.082 0.000 0.744 32 E HN 0.746 nan 8.360 nan 0.000 0.451 33 E N -0.103 120.015 120.200 -0.137 0.000 2.153 33 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 33 E C 2.051 178.544 176.600 -0.178 0.000 0.988 33 E CA 0.660 56.973 56.400 -0.144 0.000 0.811 33 E CB -0.156 29.469 29.700 -0.126 0.000 0.746 33 E HN 0.372 nan 8.360 nan 0.000 0.466 34 A N 1.797 124.503 122.820 -0.189 0.000 2.024 34 A HA -0.169 4.150 4.320 -0.001 0.000 0.220 34 A C 2.435 179.910 177.584 -0.182 0.000 1.164 34 A CA 1.562 53.499 52.037 -0.166 0.000 0.643 34 A CB -0.595 18.365 19.000 -0.067 0.000 0.806 34 A HN 0.303 nan 8.150 nan 0.000 0.451 35 A N -0.348 122.232 122.820 -0.401 0.000 1.892 35 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 35 A C 2.412 179.861 177.584 -0.224 0.000 1.188 35 A CA 2.356 53.938 52.037 -0.759 0.000 0.631 35 A CB -0.836 17.534 19.000 -1.051 0.000 0.822 35 A HN 0.512 nan 8.150 nan 0.000 0.447 36 S N -0.350 115.285 115.700 -0.109 0.000 2.446 36 S HA -0.039 4.430 4.470 -0.001 0.000 0.225 36 S C 1.698 176.336 174.600 0.063 0.000 1.016 36 S CA 1.093 59.310 58.200 0.029 0.000 0.943 36 S CB -0.083 63.116 63.200 -0.001 0.000 0.786 36 S HN 0.722 nan 8.310 nan 0.000 0.508 37 K N 1.226 121.644 120.400 0.030 0.000 2.217 37 K HA 0.146 4.465 4.320 -0.001 0.000 0.202 37 K C 1.628 178.358 176.600 0.217 0.000 1.051 37 K CA 0.728 57.056 56.287 0.069 0.000 0.952 37 K CB -0.180 32.267 32.500 -0.088 0.000 0.736 37 K HN 0.328 nan 8.250 nan 0.000 0.453 38 I N 0.623 121.345 120.570 0.254 0.000 2.206 38 I HA -0.081 4.088 4.170 -0.001 0.000 0.239 38 I C 1.373 177.644 176.117 0.257 0.000 1.078 38 I CA 1.292 62.770 61.300 0.296 0.000 1.367 38 I CB -0.216 37.998 38.000 0.357 0.000 1.078 38 I HN 0.393 nan 8.210 nan 0.000 0.413 39 G N -0.418 108.569 108.800 0.312 0.000 2.334 39 G HA2 0.329 4.288 3.960 -0.001 0.000 0.249 39 G HA3 0.329 4.288 3.960 -0.001 0.000 0.249 39 G C -1.390 173.701 174.900 0.318 0.000 1.327 39 G CA -0.177 45.068 45.100 0.242 0.000 0.979 39 G HN 0.405 nan 8.290 nan 0.000 0.471 40 A N -0.309 122.596 122.820 0.143 0.000 2.322 40 A HA 0.793 5.112 4.320 -0.001 0.000 0.269 40 A C 1.208 178.622 177.584 -0.284 0.000 1.094 40 A CA 0.917 52.981 52.037 0.046 0.000 0.807 40 A CB 0.288 19.279 19.000 -0.015 0.000 1.047 40 A HN 2.294 nan 8.150 nan 0.000 0.487 41 G N 0.821 109.225 108.800 -0.661 0.000 2.750 41 G HA2 0.416 4.375 3.960 -0.001 0.000 0.250 41 G HA3 0.416 4.375 3.960 -0.001 0.000 0.250 41 G C -1.851 172.606 174.900 -0.738 0.000 1.230 41 G CA -0.381 43.863 45.100 -1.427 0.000 0.883 41 G HN 0.687 nan 8.290 nan 0.000 0.573 42 P HA 0.420 nan 4.420 nan 0.000 0.297 42 P C -0.800 175.951 177.300 -0.915 0.000 1.307 42 P CA -0.509 62.090 63.100 -0.834 0.000 0.773 42 P CB 1.301 32.793 31.700 -0.345 0.000 1.265 43 W N -1.681 119.613 121.300 -0.009 0.000 2.962 43 W HA 0.428 5.087 4.660 -0.001 0.000 0.341 43 W C -1.295 175.204 176.519 -0.033 0.000 1.155 43 W CA -0.647 56.692 57.345 -0.010 0.000 1.165 43 W CB 1.946 31.409 29.460 0.004 0.000 1.435 43 W HN -0.071 nan 8.180 nan 0.000 0.546 44 V N 2.564 122.599 119.914 0.201 0.000 2.417 44 V HA 0.422 4.541 4.120 -0.001 0.000 0.291 44 V C -0.030 176.102 176.094 0.063 0.000 1.024 44 V CA -0.955 61.392 62.300 0.078 0.000 0.861 44 V CB 1.021 32.875 31.823 0.052 0.000 0.985 44 V HN 0.316 nan 8.190 nan 0.000 0.436 45 V N 2.356 122.244 119.914 -0.043 0.000 2.459 45 V HA 0.733 4.852 4.120 -0.001 0.000 0.295 45 V C -0.513 175.597 176.094 0.025 0.000 1.029 45 V CA -0.842 61.450 62.300 -0.014 0.000 0.874 45 V CB 1.287 33.041 31.823 -0.115 0.000 0.985 45 V HN 0.899 nan 8.190 nan 0.000 0.438 46 K N 3.510 123.993 120.400 0.139 0.000 2.397 46 K HA 0.617 4.937 4.320 -0.001 0.000 0.253 46 K C -1.057 175.611 176.600 0.114 0.000 0.932 46 K CA -0.472 55.891 56.287 0.127 0.000 0.795 46 K CB 2.108 34.650 32.500 0.070 0.000 1.159 46 K HN 0.743 nan 8.250 nan 0.000 0.424 47 C N 2.328 121.644 119.300 0.028 0.000 2.676 47 C HA 0.081 4.540 4.460 -0.001 0.000 0.416 47 C C 0.263 175.223 174.990 -0.051 0.000 1.299 47 C CA -0.291 58.659 59.018 -0.113 0.000 2.048 47 C CB -0.142 27.386 27.740 -0.353 0.000 2.713 47 C HN 0.595 nan 8.230 nan 0.000 0.624 48 Q N 2.479 122.247 119.800 -0.054 0.000 2.506 48 Q HA 0.459 4.798 4.340 -0.001 0.000 0.242 48 Q C -0.350 175.695 176.000 0.076 0.000 1.060 48 Q CA -0.036 55.768 55.803 0.003 0.000 0.826 48 Q CB 1.117 29.785 28.738 -0.117 0.000 1.169 48 Q HN 0.723 nan 8.270 nan 0.000 0.521 49 V N -1.588 118.425 119.914 0.165 0.000 3.001 49 V HA 0.426 4.545 4.120 -0.001 0.000 0.314 49 V C 0.873 177.093 176.094 0.210 0.000 1.099 49 V CA -0.725 61.673 62.300 0.164 0.000 0.989 49 V CB 1.879 33.710 31.823 0.013 0.000 1.040 49 V HN 0.725 nan 8.190 nan 0.000 0.434 50 H N 1.504 120.560 119.070 -0.023 0.000 2.389 50 H HA 0.234 4.789 4.556 -0.001 0.000 0.299 50 H C 1.577 176.848 175.328 -0.096 0.000 1.081 50 H CA 0.909 56.874 56.048 -0.138 0.000 1.345 50 H CB 0.374 30.024 29.762 -0.186 0.000 1.393 50 H HN 0.934 nan 8.280 nan 0.000 0.520 51 A N 0.762 123.610 122.820 0.046 0.000 2.310 51 A HA 0.431 4.750 4.320 -0.001 0.000 0.260 51 A C 0.924 178.463 177.584 -0.075 0.000 1.112 51 A CA 0.280 52.291 52.037 -0.043 0.000 0.804 51 A CB 0.054 19.008 19.000 -0.077 0.000 1.081 51 A HN 0.388 nan 8.150 nan 0.000 0.499 52 G N -2.428 106.285 108.800 -0.145 0.000 2.887 52 G HA2 0.567 4.526 3.960 -0.001 0.000 0.277 52 G HA3 0.567 4.526 3.960 -0.001 0.000 0.277 52 G C 0.782 175.525 174.900 -0.262 0.000 1.346 52 G CA -0.187 44.823 45.100 -0.149 0.000 1.058 52 G HN 2.224 nan 8.290 nan 0.000 0.535 53 G N -1.088 107.615 108.800 -0.162 0.000 2.176 53 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.252 53 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.252 53 G C 1.152 176.026 174.900 -0.043 0.000 1.024 53 G CA 0.808 45.850 45.100 -0.098 0.000 0.755 53 G HN 0.700 nan 8.290 nan 0.000 0.507 54 R N -0.195 120.278 120.500 -0.045 0.000 2.115 54 R HA 0.051 4.390 4.340 -0.001 0.000 0.230 54 R C 2.974 179.277 176.300 0.006 0.000 1.111 54 R CA 1.257 57.331 56.100 -0.043 0.000 0.976 54 R CB -0.347 29.922 30.300 -0.052 0.000 0.870 54 R HN 0.436 nan 8.270 nan 0.000 0.445 55 G N 1.487 110.307 108.800 0.034 0.000 2.446 55 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 55 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 55 G C 1.250 176.195 174.900 0.076 0.000 1.168 55 G CA 0.642 45.775 45.100 0.056 0.000 0.771 55 G HN 0.237 nan 8.290 nan 0.000 0.551 56 K N 0.472 120.930 120.400 0.098 0.000 2.525 56 K HA 0.292 4.611 4.320 -0.001 0.000 0.192 56 K C 1.990 178.659 176.600 0.115 0.000 1.029 56 K CA 0.427 56.781 56.287 0.112 0.000 1.029 56 K CB 0.178 32.763 32.500 0.142 0.000 0.814 56 K HN 0.293 nan 8.250 nan 0.000 0.503 57 A N 0.008 122.890 122.820 0.103 0.000 2.430 57 A HA 0.306 4.625 4.320 -0.001 0.000 0.243 57 A C 0.990 178.669 177.584 0.159 0.000 1.254 57 A CA 0.342 52.449 52.037 0.115 0.000 0.914 57 A CB 0.127 19.172 19.000 0.075 0.000 0.998 57 A HN 0.269 nan 8.150 nan 0.000 0.515 58 G N -1.247 107.647 108.800 0.156 0.000 2.182 58 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.248 58 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.248 58 G C 0.863 175.928 174.900 0.275 0.000 1.042 58 G CA 0.358 45.600 45.100 0.237 0.000 0.775 58 G HN 1.314 nan 8.290 nan 0.000 0.501 59 G N -1.511 107.335 108.800 0.077 0.000 3.126 59 G HA2 0.482 4.441 3.960 -0.001 0.000 0.224 59 G HA3 0.482 4.441 3.960 -0.001 0.000 0.224 59 G C 0.138 175.079 174.900 0.067 0.000 1.142 59 G CA 0.688 45.735 45.100 -0.089 0.000 0.759 59 G HN 1.125 nan 8.290 nan 0.000 0.550 60 V N 1.181 121.144 119.914 0.081 0.000 2.532 60 V HA 0.437 4.556 4.120 -0.001 0.000 0.294 60 V C -0.846 175.233 176.094 -0.025 0.000 1.036 60 V CA -1.047 61.267 62.300 0.024 0.000 0.876 60 V CB 1.731 33.567 31.823 0.022 0.000 1.012 60 V HN 0.030 nan 8.190 nan 0.000 0.432 61 K N 2.746 123.048 120.400 -0.164 0.000 2.395 61 K HA 0.772 5.091 4.320 -0.001 0.000 0.247 61 K C -1.235 175.279 176.600 -0.143 0.000 0.973 61 K CA -0.890 55.306 56.287 -0.151 0.000 0.828 61 K CB 3.251 35.622 32.500 -0.215 0.000 1.272 61 K HN 0.348 nan 8.250 nan 0.000 0.439 62 V N 2.490 122.362 119.914 -0.070 0.000 2.394 62 V HA 0.310 4.429 4.120 -0.001 0.000 0.282 62 V C 0.066 176.147 176.094 -0.021 0.000 1.031 62 V CA -0.671 61.608 62.300 -0.035 0.000 0.881 62 V CB 1.327 33.135 31.823 -0.025 0.000 0.982 62 V HN 0.594 nan 8.190 nan 0.000 0.451 63 V N 2.185 122.117 119.914 0.031 0.000 3.158 63 V HA 0.607 4.726 4.120 -0.001 0.000 0.315 63 V C 0.110 176.279 176.094 0.125 0.000 1.148 63 V CA -0.671 61.674 62.300 0.075 0.000 1.042 63 V CB 2.092 33.970 31.823 0.092 0.000 1.101 63 V HN 0.655 nan 8.190 nan 0.000 0.448 64 N N -0.549 118.230 118.700 0.132 0.000 2.181 64 N HA 0.258 4.997 4.740 -0.001 0.000 0.207 64 N C 0.064 175.728 175.510 0.256 0.000 1.182 64 N CA 0.479 53.591 53.050 0.104 0.000 0.893 64 N CB 0.584 39.082 38.487 0.019 0.000 1.032 64 N HN 0.964 nan 8.380 nan 0.000 0.513 65 S N -1.181 114.711 115.700 0.320 0.000 2.595 65 S HA 0.380 4.849 4.470 -0.001 0.000 0.281 65 S C 0.421 175.147 174.600 0.210 0.000 1.117 65 S CA -0.832 57.543 58.200 0.291 0.000 0.873 65 S CB 2.319 65.608 63.200 0.149 0.000 1.108 65 S HN -0.045 nan 8.310 nan 0.000 0.477 66 K N 1.076 121.537 120.400 0.102 0.000 2.103 66 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 66 K C 1.774 178.364 176.600 -0.017 0.000 1.048 66 K CA 2.045 58.298 56.287 -0.057 0.000 0.930 66 K CB -0.223 32.239 32.500 -0.063 0.000 0.716 66 K HN 0.842 nan 8.250 nan 0.000 0.444 67 E N 0.622 120.839 120.200 0.028 0.000 2.285 67 E HA -0.131 4.218 4.350 -0.001 0.000 0.194 67 E C 1.086 177.720 176.600 0.056 0.000 0.997 67 E CA 0.705 57.124 56.400 0.032 0.000 0.845 67 E CB -0.009 29.710 29.700 0.032 0.000 0.782 67 E HN 0.225 nan 8.360 nan 0.000 0.491 68 D N 1.395 121.841 120.400 0.078 0.000 2.178 68 D HA -0.045 4.594 4.640 -0.001 0.000 0.202 68 D C 2.007 178.379 176.300 0.120 0.000 0.974 68 D CA 0.664 54.722 54.000 0.098 0.000 0.841 68 D CB 0.010 40.871 40.800 0.102 0.000 0.953 68 D HN 0.248 nan 8.370 nan 0.000 0.478 69 I N 0.670 121.294 120.570 0.089 0.000 2.202 69 I HA -0.240 3.929 4.170 -0.001 0.000 0.242 69 I C 2.665 178.862 176.117 0.133 0.000 1.091 69 I CA 0.800 62.155 61.300 0.091 0.000 1.368 69 I CB -0.148 37.829 38.000 -0.038 0.000 1.058 69 I HN -0.068 nan 8.210 nan 0.000 0.410 70 R N 1.482 122.021 120.500 0.066 0.000 2.082 70 R HA -0.233 4.106 4.340 -0.001 0.000 0.234 70 R C 2.426 178.779 176.300 0.088 0.000 1.136 70 R CA 2.042 58.175 56.100 0.055 0.000 0.935 70 R CB -0.506 29.806 30.300 0.020 0.000 0.842 70 R HN 0.315 nan 8.270 nan 0.000 0.430 71 A N 0.690 123.566 122.820 0.092 0.000 1.915 71 A HA -0.277 4.042 4.320 -0.001 0.000 0.220 71 A C 2.100 179.764 177.584 0.133 0.000 1.198 71 A CA 1.920 54.011 52.037 0.090 0.000 0.647 71 A CB -1.108 17.948 19.000 0.093 0.000 0.825 71 A HN 0.618 nan 8.150 nan 0.000 0.456 72 F N 0.753 120.736 119.950 0.055 0.000 2.095 72 F HA -0.084 4.442 4.527 -0.001 0.000 0.298 72 F C 2.579 178.477 175.800 0.163 0.000 1.104 72 F CA 1.336 59.411 58.000 0.125 0.000 1.232 72 F CB -0.654 38.443 39.000 0.162 0.000 0.987 72 F HN 0.257 nan 8.300 nan 0.000 0.475 73 A N -0.067 122.831 122.820 0.130 0.000 1.933 73 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 73 A C 2.125 179.687 177.584 -0.037 0.000 1.175 73 A CA 1.834 53.879 52.037 0.014 0.000 0.628 73 A CB -0.833 18.205 19.000 0.064 0.000 0.814 73 A HN 0.578 nan 8.150 nan 0.000 0.444 74 E N -0.502 119.679 120.200 -0.031 0.000 2.152 74 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 74 E C 1.788 178.317 176.600 -0.119 0.000 0.983 74 E CA 0.778 57.145 56.400 -0.056 0.000 0.818 74 E CB -0.226 29.450 29.700 -0.041 0.000 0.758 74 E HN 0.700 nan 8.360 nan 0.000 0.467 75 N N -0.667 117.915 118.700 -0.196 0.000 2.396 75 N HA -0.111 4.628 4.740 -0.001 0.000 0.180 75 N C 0.981 176.166 175.510 -0.541 0.000 1.028 75 N CA 0.774 53.590 53.050 -0.390 0.000 0.893 75 N CB 0.162 38.356 38.487 -0.489 0.000 0.967 75 N HN 0.237 nan 8.380 nan 0.000 0.440 76 W N 0.775 121.909 121.300 -0.277 0.000 2.893 76 W HA 0.373 5.032 4.660 -0.001 0.000 0.253 76 W C 0.329 176.744 176.519 -0.174 0.000 1.171 76 W CA -0.618 56.571 57.345 -0.259 0.000 1.480 76 W CB 0.117 29.324 29.460 -0.420 0.000 0.963 76 W HN -0.201 nan 8.180 nan 0.000 0.637 77 L N 1.747 123.012 121.223 0.069 0.000 2.578 77 L HA 0.124 4.463 4.340 -0.001 0.000 0.279 77 L C 1.470 178.355 176.870 0.025 0.000 1.227 77 L CA 1.422 56.279 54.840 0.029 0.000 0.900 77 L CB -0.360 41.695 42.059 -0.006 0.000 1.144 77 L HN 0.506 nan 8.230 nan 0.000 0.496 78 G N 2.372 111.189 108.800 0.028 0.000 2.159 78 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.256 78 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.256 78 G C 0.134 175.058 174.900 0.039 0.000 0.977 78 G CA 0.028 45.141 45.100 0.021 0.000 0.652 78 G HN 0.594 nan 8.290 nan 0.000 0.531 79 K N -0.412 120.040 120.400 0.087 0.000 2.395 79 K HA 0.629 4.948 4.320 -0.001 0.000 0.247 79 K C 0.232 176.927 176.600 0.157 0.000 0.973 79 K CA -1.056 55.298 56.287 0.112 0.000 0.828 79 K CB 1.577 34.143 32.500 0.110 0.000 1.272 79 K HN 0.180 nan 8.250 nan 0.000 0.439 80 R N 1.177 121.758 120.500 0.136 0.000 2.410 80 R HA 0.330 4.670 4.340 -0.001 0.000 0.288 80 R C -0.651 175.758 176.300 0.183 0.000 1.051 80 R CA -0.856 55.315 56.100 0.117 0.000 1.021 80 R CB 0.463 30.808 30.300 0.075 0.000 1.032 80 R HN 0.265 nan 8.270 nan 0.000 0.481 81 L N 2.786 124.062 121.223 0.089 0.000 2.329 81 L HA 0.417 4.756 4.340 -0.001 0.000 0.279 81 L C -0.998 175.887 176.870 0.025 0.000 1.014 81 L CA -0.639 54.225 54.840 0.040 0.000 0.814 81 L CB 2.131 44.048 42.059 -0.236 0.000 1.257 81 L HN 0.396 nan 8.230 nan 0.000 0.424 82 V N 2.578 122.528 119.914 0.060 0.000 2.350 82 V HA 0.704 4.823 4.120 -0.001 0.000 0.285 82 V C 0.367 176.480 176.094 0.032 0.000 1.014 82 V CA -0.073 62.253 62.300 0.043 0.000 0.831 82 V CB 0.567 32.432 31.823 0.069 0.000 1.000 82 V HN 0.946 nan 8.190 nan 0.000 0.433 83 T N 0.683 115.229 114.554 -0.013 0.000 2.876 83 T HA 0.459 4.808 4.350 -0.001 0.000 0.277 83 T C 0.667 175.369 174.700 0.004 0.000 0.997 83 T CA -0.135 61.947 62.100 -0.030 0.000 0.966 83 T CB 1.091 69.865 68.868 -0.156 0.000 1.312 83 T HN 0.787 nan 8.240 nan 0.000 0.598 84 Y N -0.933 119.380 120.300 0.022 0.000 2.553 84 Y HA 0.391 4.940 4.550 -0.002 0.000 0.303 84 Y C 1.708 177.616 175.900 0.014 0.000 1.194 84 Y CA -0.102 58.009 58.100 0.019 0.000 1.305 84 Y CB -0.513 37.958 38.460 0.018 0.000 1.045 84 Y HN 0.598 nan 8.280 nan 0.000 0.514 85 Q N 0.662 120.295 119.800 -0.277 0.000 2.189 85 Q HA 0.179 4.518 4.340 -0.001 0.000 0.223 85 Q C 0.155 176.107 176.000 -0.080 0.000 0.828 85 Q CA 0.223 55.908 55.803 -0.197 0.000 0.967 85 Q CB 0.726 29.249 28.738 -0.358 0.000 1.139 85 Q HN 0.580 nan 8.270 nan 0.000 0.497 86 T N -2.001 112.524 114.554 -0.048 0.000 2.870 86 T HA 0.379 4.729 4.350 -0.001 0.000 0.277 86 T C -0.223 174.484 174.700 0.011 0.000 1.000 86 T CA -0.976 61.113 62.100 -0.017 0.000 0.982 86 T CB 1.418 70.277 68.868 -0.016 0.000 1.249 86 T HN 0.017 nan 8.240 nan 0.000 0.589 87 D N -0.717 119.691 120.400 0.014 0.000 2.442 87 D HA 0.449 5.088 4.640 -0.001 0.000 0.254 87 D C 1.566 177.883 176.300 0.029 0.000 1.069 87 D CA -0.606 53.407 54.000 0.022 0.000 1.017 87 D CB 1.260 42.071 40.800 0.017 0.000 1.172 87 D HN 0.676 nan 8.370 nan 0.000 0.561 88 A N 0.944 123.783 122.820 0.032 0.000 2.001 88 A HA -0.339 3.980 4.320 -0.001 0.000 0.224 88 A C 1.724 179.330 177.584 0.037 0.000 1.203 88 A CA 2.032 54.090 52.037 0.036 0.000 0.667 88 A CB -0.846 18.174 19.000 0.033 0.000 0.823 88 A HN 0.646 nan 8.150 nan 0.000 0.473 89 N N -0.505 118.215 118.700 0.033 0.000 2.080 89 N HA 0.193 4.932 4.740 -0.001 0.000 0.189 89 N C 1.268 176.800 175.510 0.037 0.000 1.036 89 N CA 1.401 54.471 53.050 0.034 0.000 0.846 89 N CB -0.769 37.736 38.487 0.030 0.000 1.015 89 N HN 0.989 nan 8.380 nan 0.000 0.423 90 G N 0.225 109.042 108.800 0.029 0.000 2.710 90 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.668 90 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.668 90 G C -1.331 173.578 174.900 0.015 0.000 1.320 90 G CA -0.679 44.436 45.100 0.025 0.000 0.860 90 G HN 0.236 nan 8.290 nan 0.000 0.538 91 Q N 0.641 120.443 119.800 0.003 0.000 2.353 91 Q HA 0.490 4.829 4.340 -0.001 0.000 0.268 91 Q C -2.384 173.615 176.000 -0.001 0.000 1.045 91 Q CA -1.872 53.926 55.803 -0.007 0.000 0.811 91 Q CB 3.052 31.776 28.738 -0.024 0.000 1.305 91 Q HN 0.547 nan 8.270 nan 0.000 0.447 92 P HA -0.018 nan 4.420 nan 0.000 0.267 92 P C -0.481 176.820 177.300 0.002 0.000 1.209 92 P CA 0.077 63.185 63.100 0.013 0.000 0.763 92 P CB 0.638 32.344 31.700 0.009 0.000 0.816 93 V N 5.196 125.115 119.914 0.009 0.000 2.353 93 V HA 0.139 4.258 4.120 -0.001 0.000 0.264 93 V C 1.303 177.387 176.094 -0.017 0.000 1.049 93 V CA 0.198 62.483 62.300 -0.024 0.000 0.896 93 V CB -0.294 31.505 31.823 -0.039 0.000 1.025 93 V HN 0.543 nan 8.190 nan 0.000 0.475 94 N N 3.344 122.018 118.700 -0.043 0.000 2.184 94 N HA 0.217 4.956 4.740 -0.001 0.000 0.206 94 N C -0.113 175.351 175.510 -0.076 0.000 1.151 94 N CA -0.101 52.922 53.050 -0.045 0.000 0.878 94 N CB 0.639 39.106 38.487 -0.033 0.000 1.014 94 N HN 0.682 nan 8.380 nan 0.000 0.512 95 Q N 0.616 120.352 119.800 -0.106 0.000 2.353 95 Q HA 0.383 4.722 4.340 -0.001 0.000 0.275 95 Q C -1.603 174.331 176.000 -0.110 0.000 1.029 95 Q CA -0.660 55.059 55.803 -0.139 0.000 0.848 95 Q CB 2.561 31.156 28.738 -0.237 0.000 1.390 95 Q HN -0.019 nan 8.270 nan 0.000 0.401 96 I N 2.181 122.704 120.570 -0.078 0.000 2.441 96 I HA 0.381 4.550 4.170 -0.001 0.000 0.295 96 I C -0.590 175.518 176.117 -0.014 0.000 0.994 96 I CA -0.808 60.490 61.300 -0.003 0.000 1.144 96 I CB 1.436 39.477 38.000 0.069 0.000 1.314 96 I HN 0.520 nan 8.210 nan 0.000 0.445 97 L N 7.346 128.586 121.223 0.029 0.000 2.307 97 L HA 0.583 4.922 4.340 -0.001 0.000 0.282 97 L C -0.660 176.251 176.870 0.068 0.000 1.051 97 L CA -0.246 54.609 54.840 0.026 0.000 0.804 97 L CB 1.585 43.676 42.059 0.054 0.000 1.197 97 L HN 0.298 nan 8.230 nan 0.000 0.431 98 V N 5.778 125.732 119.914 0.066 0.000 2.380 98 V HA 0.505 4.624 4.120 -0.001 0.000 0.286 98 V C -0.321 175.832 176.094 0.097 0.000 1.015 98 V CA -0.511 61.839 62.300 0.083 0.000 0.834 98 V CB 1.207 33.059 31.823 0.048 0.000 1.009 98 V HN 0.904 nan 8.190 nan 0.000 0.428 99 E N 4.291 124.562 120.200 0.118 0.000 2.423 99 E HA 0.860 5.209 4.350 -0.001 0.000 0.269 99 E C -0.550 176.160 176.600 0.183 0.000 0.948 99 E CA -1.104 55.361 56.400 0.109 0.000 0.802 99 E CB 2.388 32.119 29.700 0.051 0.000 1.339 99 E HN 0.569 nan 8.360 nan 0.000 0.445 100 A N 0.744 123.653 122.820 0.150 0.000 2.440 100 A HA 0.512 4.831 4.320 -0.001 0.000 0.251 100 A C 0.278 177.889 177.584 0.046 0.000 1.089 100 A CA 0.198 52.309 52.037 0.124 0.000 0.779 100 A CB 0.096 19.145 19.000 0.081 0.000 1.022 100 A HN 0.679 nan 8.150 nan 0.000 0.492 101 A N 2.758 125.569 122.820 -0.014 0.000 2.450 101 A HA 0.518 4.838 4.320 -0.001 0.000 0.255 101 A C 0.599 178.163 177.584 -0.032 0.000 1.096 101 A CA 0.279 52.296 52.037 -0.034 0.000 0.778 101 A CB -0.190 18.757 19.000 -0.088 0.000 1.031 101 A HN 0.803 nan 8.150 nan 0.000 0.494 102 T N 2.073 116.619 114.554 -0.014 0.000 2.824 102 T HA 0.270 4.619 4.350 -0.001 0.000 0.280 102 T C -0.491 174.201 174.700 -0.014 0.000 0.995 102 T CA -0.347 61.746 62.100 -0.012 0.000 1.009 102 T CB 0.720 69.589 68.868 0.002 0.000 0.955 102 T HN 0.607 nan 8.240 nan 0.000 0.452 103 D N 3.355 123.746 120.400 -0.016 0.000 2.346 103 D HA 0.119 4.758 4.640 -0.001 0.000 0.267 103 D C 0.218 176.515 176.300 -0.004 0.000 1.320 103 D CA 0.290 54.282 54.000 -0.014 0.000 0.951 103 D CB 0.243 41.033 40.800 -0.015 0.000 1.079 103 D HN 0.438 nan 8.370 nan 0.000 0.509 104 I N 2.076 122.646 120.570 -0.001 0.000 2.396 104 I HA 0.069 4.238 4.170 -0.001 0.000 0.289 104 I C 1.316 177.438 176.117 0.008 0.000 1.056 104 I CA -0.206 61.098 61.300 0.007 0.000 1.365 104 I CB 1.485 39.492 38.000 0.012 0.000 1.407 104 I HN 0.330 nan 8.210 nan 0.000 0.509 105 A N 6.566 129.393 122.820 0.011 0.000 1.942 105 A HA 0.188 4.507 4.320 -0.001 0.000 0.209 105 A C 0.794 178.388 177.584 0.017 0.000 1.214 105 A CA 0.617 52.661 52.037 0.012 0.000 0.686 105 A CB 0.384 19.391 19.000 0.011 0.000 0.871 105 A HN 0.681 nan 8.150 nan 0.000 0.460 106 K N 0.560 120.973 120.400 0.023 0.000 2.569 106 K HA 0.265 4.584 4.320 -0.001 0.000 0.259 106 K C -1.909 174.714 176.600 0.039 0.000 0.932 106 K CA -0.368 55.936 56.287 0.029 0.000 0.833 106 K CB 1.270 33.787 32.500 0.028 0.000 1.340 106 K HN 0.322 nan 8.250 nan 0.000 0.429 107 E N 5.386 125.614 120.200 0.046 0.000 2.146 107 E HA 0.308 4.657 4.350 -0.001 0.000 0.282 107 E C -0.338 176.312 176.600 0.083 0.000 0.989 107 E CA -0.595 55.842 56.400 0.061 0.000 0.799 107 E CB 1.353 31.089 29.700 0.061 0.000 1.088 107 E HN 0.342 nan 8.360 nan 0.000 0.397 108 L N 2.203 123.486 121.223 0.101 0.000 2.335 108 L HA 0.545 4.884 4.340 -0.001 0.000 0.268 108 L C -0.707 176.279 176.870 0.194 0.000 1.016 108 L CA -1.380 53.545 54.840 0.142 0.000 0.805 108 L CB 0.843 42.989 42.059 0.146 0.000 1.311 108 L HN 0.542 nan 8.230 nan 0.000 0.456 109 Y N 1.427 121.781 120.300 0.089 0.000 2.361 109 Y HA 0.658 5.207 4.550 -0.002 0.000 0.337 109 Y C -1.500 174.475 175.900 0.126 0.000 0.965 109 Y CA -0.966 57.186 58.100 0.087 0.000 1.091 109 Y CB 1.688 40.186 38.460 0.063 0.000 1.182 109 Y HN 0.364 nan 8.280 nan 0.000 0.450 110 L N 6.044 126.916 121.223 -0.584 0.000 2.409 110 L HA 0.986 5.325 4.340 -0.001 0.000 0.272 110 L C -0.763 175.738 176.870 -0.615 0.000 0.980 110 L CA -0.165 54.485 54.840 -0.316 0.000 0.826 110 L CB 1.845 43.864 42.059 -0.066 0.000 1.268 110 L HN 0.839 nan 8.230 nan 0.000 0.407 111 G N 2.645 111.283 108.800 -0.271 0.000 2.608 111 G HA2 0.924 4.883 3.960 -0.001 0.000 0.291 111 G HA3 0.924 4.883 3.960 -0.001 0.000 0.291 111 G C -2.148 172.630 174.900 -0.204 0.000 1.425 111 G CA -0.114 44.851 45.100 -0.226 0.000 0.787 111 G HN 1.105 nan 8.290 nan 0.000 0.484 112 A N -1.243 121.392 122.820 -0.310 0.000 2.605 112 A HA 1.010 5.329 4.320 -0.001 0.000 0.294 112 A C -0.612 176.803 177.584 -0.282 0.000 1.062 112 A CA 0.008 51.705 52.037 -0.567 0.000 0.682 112 A CB 1.446 19.498 19.000 -1.580 0.000 1.278 112 A HN 2.383 nan 8.150 nan 0.000 0.410 113 V N -2.319 117.424 119.914 -0.285 0.000 3.258 113 V HA 0.819 4.938 4.120 -0.001 0.000 0.298 113 V C -1.125 174.901 176.094 -0.113 0.000 1.489 113 V CA -0.883 61.367 62.300 -0.085 0.000 1.062 113 V CB 1.224 33.032 31.823 -0.024 0.000 1.116 113 V HN 1.121 nan 8.190 nan 0.000 0.464 114 V N 1.667 121.584 119.914 0.005 0.000 2.350 114 V HA 0.428 4.547 4.120 -0.001 0.000 0.276 114 V C -0.411 175.682 176.094 -0.002 0.000 1.028 114 V CA 0.176 62.477 62.300 0.001 0.000 0.860 114 V CB 0.849 32.710 31.823 0.064 0.000 0.990 114 V HN 0.991 nan 8.190 nan 0.000 0.453 115 D N 4.661 125.053 120.400 -0.014 0.000 2.374 115 D HA 0.186 4.826 4.640 -0.001 0.000 0.240 115 D C 1.458 177.760 176.300 0.004 0.000 1.229 115 D CA -0.203 53.794 54.000 -0.005 0.000 0.895 115 D CB 0.702 41.499 40.800 -0.005 0.000 1.046 115 D HN 0.364 nan 8.370 nan 0.000 0.498 116 R N 2.164 122.668 120.500 0.005 0.000 2.127 116 R HA -0.148 4.192 4.340 -0.001 0.000 0.238 116 R C 1.918 178.223 176.300 0.008 0.000 1.134 116 R CA 0.998 57.102 56.100 0.008 0.000 0.975 116 R CB -0.508 29.795 30.300 0.005 0.000 0.865 116 R HN 0.422 nan 8.270 nan 0.000 0.447 117 S N 0.953 116.657 115.700 0.006 0.000 2.345 117 S HA -0.123 4.346 4.470 -0.001 0.000 0.220 117 S C 1.984 176.590 174.600 0.010 0.000 1.031 117 S CA 1.815 60.019 58.200 0.007 0.000 0.996 117 S CB -0.070 63.134 63.200 0.006 0.000 0.882 117 S HN 0.469 nan 8.310 nan 0.000 0.445 118 S N 0.081 115.788 115.700 0.011 0.000 2.540 118 S HA 0.346 4.815 4.470 -0.001 0.000 0.218 118 S C 0.407 175.016 174.600 0.016 0.000 0.977 118 S CA -0.275 57.933 58.200 0.015 0.000 0.918 118 S CB -0.343 62.867 63.200 0.018 0.000 0.806 118 S HN 0.601 nan 8.310 nan 0.000 0.496 119 R N 1.111 121.619 120.500 0.014 0.000 3.209 119 R HA -0.094 4.245 4.340 -0.001 0.000 0.252 119 R C -0.869 175.441 176.300 0.017 0.000 0.958 119 R CA 0.411 56.520 56.100 0.016 0.000 0.651 119 R CB -1.455 28.856 30.300 0.018 0.000 1.142 119 R HN 0.389 nan 8.270 nan 0.000 0.441 120 R N -0.788 119.718 120.500 0.010 0.000 2.752 120 R HA 0.429 4.768 4.340 -0.001 0.000 0.271 120 R C -0.523 175.762 176.300 -0.026 0.000 1.026 120 R CA -1.025 55.079 56.100 0.005 0.000 0.901 120 R CB 1.273 31.583 30.300 0.017 0.000 1.243 120 R HN -0.019 nan 8.270 nan 0.000 0.463 121 V N 1.700 121.580 119.914 -0.056 0.000 2.546 121 V HA 0.368 4.487 4.120 -0.001 0.000 0.284 121 V C -0.015 176.010 176.094 -0.115 0.000 1.050 121 V CA -0.392 61.798 62.300 -0.184 0.000 0.981 121 V CB 1.564 33.203 31.823 -0.307 0.000 0.990 121 V HN 0.373 nan 8.190 nan 0.000 0.474 122 V N 5.179 124.993 119.914 -0.166 0.000 2.735 122 V HA 0.546 4.665 4.120 -0.001 0.000 0.310 122 V C -0.800 175.232 176.094 -0.103 0.000 1.061 122 V CA -0.686 61.594 62.300 -0.033 0.000 0.913 122 V CB 1.912 33.729 31.823 -0.010 0.000 1.005 122 V HN 0.627 nan 8.190 nan 0.000 0.428 123 F N 3.702 123.667 119.950 0.025 0.000 2.480 123 F HA 0.773 5.300 4.527 -0.001 0.000 0.329 123 F C 0.190 176.064 175.800 0.124 0.000 1.091 123 F CA -0.541 57.512 58.000 0.088 0.000 0.972 123 F CB 1.987 41.124 39.000 0.229 0.000 1.150 123 F HN 0.270 nan 8.300 nan 0.000 0.467 124 M N 3.251 123.029 119.600 0.296 0.000 2.395 124 M HA 0.782 5.261 4.480 -0.001 0.000 0.307 124 M C -0.870 175.664 176.300 0.390 0.000 1.091 124 M CA -0.686 54.793 55.300 0.298 0.000 0.919 124 M CB 2.343 35.095 32.600 0.253 0.000 1.662 124 M HN 0.590 nan 8.290 nan 0.000 0.440 125 A N 1.498 124.529 122.820 0.351 0.000 2.469 125 A HA 0.971 5.290 4.320 -0.001 0.000 0.299 125 A C -0.973 176.802 177.584 0.318 0.000 1.098 125 A CA -0.674 51.590 52.037 0.378 0.000 0.737 125 A CB 2.157 21.348 19.000 0.319 0.000 1.312 125 A HN 0.738 nan 8.150 nan 0.000 0.414 126 S N -1.305 114.579 115.700 0.307 0.000 2.565 126 S HA 0.531 5.000 4.470 -0.001 0.000 0.269 126 S C 0.542 175.237 174.600 0.158 0.000 1.153 126 S CA 0.304 58.612 58.200 0.180 0.000 0.835 126 S CB 1.075 64.306 63.200 0.052 0.000 1.122 126 S HN 1.097 nan 8.310 nan 0.000 0.462 127 T N 0.687 115.301 114.554 0.100 0.000 3.067 127 T HA 0.176 4.525 4.350 -0.001 0.000 0.257 127 T C 0.198 174.934 174.700 0.059 0.000 1.105 127 T CA 0.325 62.471 62.100 0.077 0.000 1.104 127 T CB -0.150 68.753 68.868 0.058 0.000 0.925 127 T HN 0.465 nan 8.240 nan 0.000 0.498 128 E N 2.598 122.821 120.200 0.038 0.000 1.979 128 E HA 0.360 4.710 4.350 -0.001 0.000 0.285 128 E C 0.521 177.153 176.600 0.054 0.000 1.188 128 E CA -0.270 56.141 56.400 0.017 0.000 1.214 128 E CB -0.066 29.610 29.700 -0.040 0.000 1.210 128 E HN 0.505 nan 8.360 nan 0.000 0.477 129 G N -0.781 108.073 108.800 0.089 0.000 2.448 129 G HA2 0.443 4.402 3.960 -0.001 0.000 0.285 129 G HA3 0.443 4.402 3.960 -0.001 0.000 0.285 129 G C 0.784 175.740 174.900 0.093 0.000 1.176 129 G CA -0.085 45.091 45.100 0.127 0.000 0.852 129 G HN 0.429 nan 8.290 nan 0.000 0.530 130 G N -1.480 107.387 108.800 0.112 0.000 2.142 130 G HA2 0.045 4.005 3.960 -0.001 0.000 0.225 130 G HA3 0.045 4.005 3.960 -0.001 0.000 0.225 130 G C -0.130 174.816 174.900 0.076 0.000 1.015 130 G CA 0.269 45.421 45.100 0.087 0.000 0.716 130 G HN 1.531 nan 8.290 nan 0.000 0.508 131 V N -0.971 118.990 119.914 0.078 0.000 3.204 131 V HA 0.522 4.641 4.120 -0.001 0.000 0.298 131 V C -0.525 175.587 176.094 0.029 0.000 1.328 131 V CA -1.190 61.137 62.300 0.046 0.000 1.035 131 V CB 2.021 33.850 31.823 0.010 0.000 1.095 131 V HN 0.224 nan 8.190 nan 0.000 0.442 132 E N 1.579 121.795 120.200 0.026 0.000 2.606 132 E HA 0.056 4.405 4.350 -0.001 0.000 0.248 132 E C 0.664 177.224 176.600 -0.068 0.000 1.005 132 E CA 0.245 56.654 56.400 0.015 0.000 0.946 132 E CB 0.414 30.127 29.700 0.021 0.000 0.928 132 E HN 0.491 nan 8.360 nan 0.000 0.494 133 I N 4.007 124.499 120.570 -0.129 0.000 2.208 133 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 133 I C 1.445 177.461 176.117 -0.169 0.000 1.097 133 I CA 1.366 62.498 61.300 -0.279 0.000 1.363 133 I CB -0.210 37.481 38.000 -0.515 0.000 1.051 133 I HN 0.595 nan 8.210 nan 0.000 0.413 134 E N -0.031 120.113 120.200 -0.093 0.000 2.114 134 E HA -0.302 4.047 4.350 -0.001 0.000 0.199 134 E C 2.158 178.716 176.600 -0.071 0.000 1.008 134 E CA 1.653 58.014 56.400 -0.065 0.000 0.810 134 E CB -0.267 29.416 29.700 -0.029 0.000 0.739 134 E HN 0.485 nan 8.360 nan 0.000 0.456 135 K N 0.492 120.849 120.400 -0.071 0.000 1.973 135 K HA -0.129 4.190 4.320 -0.001 0.000 0.212 135 K C 2.251 178.801 176.600 -0.085 0.000 1.047 135 K CA 1.496 57.741 56.287 -0.069 0.000 0.937 135 K CB -0.340 32.120 32.500 -0.065 0.000 0.721 135 K HN -0.035 nan 8.250 nan 0.000 0.440 136 V N 1.640 121.489 119.914 -0.108 0.000 2.439 136 V HA -0.330 3.790 4.120 -0.001 0.000 0.253 136 V C 2.325 178.339 176.094 -0.133 0.000 1.074 136 V CA 2.094 64.316 62.300 -0.129 0.000 1.076 136 V CB -0.937 30.788 31.823 -0.164 0.000 0.664 136 V HN 0.419 nan 8.190 nan 0.000 0.461 137 A N 0.898 123.643 122.820 -0.125 0.000 1.858 137 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 137 A C 2.304 179.844 177.584 -0.073 0.000 1.190 137 A CA 1.892 53.867 52.037 -0.104 0.000 0.617 137 A CB -0.469 18.476 19.000 -0.092 0.000 0.827 137 A HN 0.784 nan 8.150 nan 0.000 0.443 138 E N -0.660 119.505 120.200 -0.059 0.000 2.158 138 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 138 E C 1.834 178.413 176.600 -0.034 0.000 0.982 138 E CA 1.171 57.548 56.400 -0.039 0.000 0.823 138 E CB -0.300 29.380 29.700 -0.033 0.000 0.766 138 E HN 0.716 nan 8.360 nan 0.000 0.468 139 E N 0.548 120.720 120.200 -0.047 0.000 2.112 139 E HA -0.040 4.309 4.350 -0.001 0.000 0.190 139 E C 0.101 176.676 176.600 -0.042 0.000 0.979 139 E CA 1.499 57.875 56.400 -0.039 0.000 0.814 139 E CB 0.464 30.136 29.700 -0.047 0.000 0.762 139 E HN 0.373 nan 8.360 nan 0.000 0.460 140 T N -1.669 112.829 114.554 -0.093 0.000 3.954 140 T HA 0.189 4.538 4.350 -0.001 0.000 0.226 140 T C -2.080 172.453 174.700 -0.278 0.000 1.049 140 T CA -1.042 60.948 62.100 -0.185 0.000 1.481 140 T CB 1.040 69.745 68.868 -0.271 0.000 0.853 140 T HN -0.039 nan 8.240 nan 0.000 0.632 141 P HA -0.242 nan 4.420 nan 0.000 0.218 141 P C 1.298 178.527 177.300 -0.119 0.000 1.146 141 P CA 1.438 64.479 63.100 -0.098 0.000 0.820 141 P CB -0.273 31.418 31.700 -0.014 0.000 0.778 142 H N -1.063 117.958 119.070 -0.081 0.000 2.562 142 H HA 0.136 4.691 4.556 -0.002 0.000 0.272 142 H C 1.433 176.658 175.328 -0.171 0.000 1.019 142 H CA 0.167 56.158 56.048 -0.095 0.000 1.160 142 H CB -0.946 28.788 29.762 -0.047 0.000 1.334 142 H HN 0.239 nan 8.280 nan 0.000 0.611 143 L N 0.620 121.575 121.223 -0.446 0.000 2.640 143 L HA 0.321 4.661 4.340 -0.001 0.000 0.230 143 L C 0.272 176.884 176.870 -0.430 0.000 1.123 143 L CA 0.066 54.664 54.840 -0.404 0.000 0.900 143 L CB 0.488 42.344 42.059 -0.338 0.000 1.146 143 L HN 0.107 nan 8.230 nan 0.000 0.484 144 I N 0.270 120.586 120.570 -0.422 0.000 2.390 144 I HA 0.222 4.391 4.170 -0.001 0.000 0.283 144 I C -0.240 175.699 176.117 -0.297 0.000 1.016 144 I CA -0.469 60.657 61.300 -0.291 0.000 1.151 144 I CB 0.892 38.788 38.000 -0.175 0.000 1.293 144 I HN 0.065 nan 8.210 nan 0.000 0.458 145 H N 6.206 125.300 119.070 0.040 0.000 2.481 145 H HA 0.556 5.111 4.556 -0.001 0.000 0.339 145 H C -0.614 174.758 175.328 0.073 0.000 1.131 145 H CA -0.554 55.522 56.048 0.047 0.000 1.301 145 H CB 1.500 31.281 29.762 0.031 0.000 1.476 145 H HN 0.448 nan 8.280 nan 0.000 0.529 146 K N 0.825 121.334 120.400 0.181 0.000 2.480 146 K HA 0.618 4.937 4.320 -0.001 0.000 0.258 146 K C -1.048 175.627 176.600 0.125 0.000 0.990 146 K CA -0.972 55.406 56.287 0.151 0.000 0.857 146 K CB 2.966 35.532 32.500 0.109 0.000 1.384 146 K HN 0.386 nan 8.250 nan 0.000 0.446 147 V N -2.539 117.454 119.914 0.132 0.000 3.049 147 V HA 0.900 5.019 4.120 -0.001 0.000 0.309 147 V C -1.339 174.835 176.094 0.134 0.000 1.148 147 V CA -1.162 61.195 62.300 0.096 0.000 0.990 147 V CB 1.696 33.525 31.823 0.010 0.000 1.039 147 V HN 0.900 nan 8.190 nan 0.000 0.430 148 A N 3.197 126.081 122.820 0.107 0.000 2.330 148 A HA 0.837 5.156 4.320 -0.001 0.000 0.313 148 A C -0.542 177.101 177.584 0.099 0.000 1.124 148 A CA -0.757 51.342 52.037 0.103 0.000 0.774 148 A CB 1.039 20.082 19.000 0.072 0.000 1.198 148 A HN 1.009 nan 8.150 nan 0.000 0.465 149 L N 2.552 123.839 121.223 0.106 0.000 2.477 149 L HA 0.090 4.430 4.340 -0.001 0.000 0.272 149 L C 0.267 177.170 176.870 0.054 0.000 1.157 149 L CA -0.355 54.533 54.840 0.080 0.000 0.889 149 L CB 0.308 42.407 42.059 0.066 0.000 1.158 149 L HN 0.680 nan 8.230 nan 0.000 0.473 150 D N 6.861 127.293 120.400 0.053 0.000 2.401 150 D HA 0.050 4.689 4.640 -0.001 0.000 0.254 150 D C -1.439 174.886 176.300 0.042 0.000 1.192 150 D CA -1.544 52.487 54.000 0.052 0.000 0.885 150 D CB 1.480 42.318 40.800 0.063 0.000 1.147 150 D HN 0.316 nan 8.370 nan 0.000 0.478 151 P HA -0.060 nan 4.420 nan 0.000 0.242 151 P C 1.112 178.433 177.300 0.034 0.000 1.197 151 P CA 0.056 63.177 63.100 0.035 0.000 0.765 151 P CB 0.442 32.163 31.700 0.034 0.000 0.936 152 L N 0.506 121.751 121.223 0.036 0.000 2.408 152 L HA 0.139 4.478 4.340 -0.001 0.000 0.215 152 L C 1.731 178.622 176.870 0.035 0.000 1.081 152 L CA 1.814 56.674 54.840 0.034 0.000 0.840 152 L CB -0.707 41.373 42.059 0.036 0.000 1.002 152 L HN -0.031 nan 8.230 nan 0.000 0.468 153 T N -3.982 110.595 114.554 0.038 0.000 3.004 153 T HA 0.562 4.911 4.350 -0.001 0.000 0.266 153 T C 0.966 175.681 174.700 0.026 0.000 0.986 153 T CA 0.163 62.285 62.100 0.037 0.000 0.902 153 T CB -0.074 68.825 68.868 0.052 0.000 1.118 153 T HN 0.560 nan 8.240 nan 0.000 0.522 154 G N 2.926 111.739 108.800 0.021 0.000 2.796 154 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.226 154 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.226 154 G C -2.802 172.092 174.900 -0.010 0.000 1.381 154 G CA -0.581 44.522 45.100 0.005 0.000 0.867 154 G HN 0.488 nan 8.290 nan 0.000 0.552 155 P HA 0.385 nan 4.420 nan 0.000 0.269 155 P C -0.358 176.924 177.300 -0.030 0.000 1.209 155 P CA 0.233 63.301 63.100 -0.054 0.000 0.776 155 P CB 0.696 32.252 31.700 -0.240 0.000 0.876 156 M N 2.971 122.545 119.600 -0.043 0.000 2.393 156 M HA 0.269 4.748 4.480 -0.001 0.000 0.299 156 M C -1.883 174.325 176.300 -0.152 0.000 1.103 156 M CA -2.673 52.561 55.300 -0.111 0.000 0.910 156 M CB 1.613 34.096 32.600 -0.195 0.000 1.659 156 M HN 0.045 nan 8.290 nan 0.000 0.445 157 P HA -0.222 nan 4.420 nan 0.000 0.218 157 P C 1.302 178.567 177.300 -0.058 0.000 1.152 157 P CA 1.888 64.984 63.100 -0.007 0.000 0.857 157 P CB -0.340 31.385 31.700 0.041 0.000 0.787 158 Y N -0.119 120.181 120.300 0.001 0.000 2.224 158 Y HA -0.178 4.371 4.550 -0.001 0.000 0.289 158 Y C 2.067 177.911 175.900 -0.092 0.000 1.146 158 Y CA 0.981 59.069 58.100 -0.021 0.000 1.182 158 Y CB -1.911 36.548 38.460 -0.002 0.000 0.983 158 Y HN 0.013 nan 8.280 nan 0.000 0.524 159 Q N 0.764 120.105 119.800 -0.764 0.000 2.096 159 Q HA -0.130 4.210 4.340 -0.001 0.000 0.204 159 Q C 2.593 178.172 176.000 -0.702 0.000 0.982 159 Q CA 1.504 56.918 55.803 -0.648 0.000 0.850 159 Q CB -0.634 27.647 28.738 -0.761 0.000 0.901 159 Q HN 0.733 nan 8.270 nan 0.000 0.422 160 G N 0.917 109.255 108.800 -0.769 0.000 2.408 160 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.217 160 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.217 160 G C 1.432 176.206 174.900 -0.211 0.000 1.150 160 G CA 0.439 45.165 45.100 -0.624 0.000 0.776 160 G HN 0.183 nan 8.290 nan 0.000 0.542 161 R N -0.006 120.409 120.500 -0.142 0.000 2.075 161 R HA 0.024 4.363 4.340 -0.001 0.000 0.232 161 R C 2.446 178.684 176.300 -0.103 0.000 1.126 161 R CA 1.133 57.147 56.100 -0.144 0.000 0.963 161 R CB -0.320 29.984 30.300 0.007 0.000 0.858 161 R HN 0.481 nan 8.270 nan 0.000 0.435 162 E N 0.990 121.197 120.200 0.013 0.000 2.070 162 E HA -0.234 4.115 4.350 -0.001 0.000 0.197 162 E C 1.902 178.452 176.600 -0.084 0.000 1.004 162 E CA 1.296 57.728 56.400 0.052 0.000 0.805 162 E CB -0.013 29.724 29.700 0.062 0.000 0.744 162 E HN 0.275 nan 8.360 nan 0.000 0.451 163 L N 0.135 121.236 121.223 -0.202 0.000 2.027 163 L HA -0.150 4.189 4.340 -0.001 0.000 0.206 163 L C 2.760 179.326 176.870 -0.508 0.000 1.074 163 L CA 0.949 55.623 54.840 -0.275 0.000 0.745 163 L CB -0.689 41.257 42.059 -0.188 0.000 0.898 163 L HN 0.210 nan 8.230 nan 0.000 0.433 164 A N 0.214 122.596 122.820 -0.730 0.000 1.927 164 A HA -0.265 4.054 4.320 -0.001 0.000 0.220 164 A C 2.028 179.244 177.584 -0.613 0.000 1.185 164 A CA 2.046 53.499 52.037 -0.973 0.000 0.639 164 A CB -0.817 17.730 19.000 -0.755 0.000 0.820 164 A HN 0.322 nan 8.150 nan 0.000 0.451 165 F N -0.207 119.565 119.950 -0.297 0.000 2.187 165 F HA 0.027 4.554 4.527 -0.001 0.000 0.295 165 F C 2.236 177.895 175.800 -0.235 0.000 1.091 165 F CA 1.340 59.211 58.000 -0.214 0.000 1.308 165 F CB -0.262 38.647 39.000 -0.151 0.000 1.030 165 F HN 0.124 nan 8.300 nan 0.000 0.487 166 K N 0.172 120.495 120.400 -0.129 0.000 2.360 166 K HA -0.072 4.247 4.320 -0.001 0.000 0.201 166 K C 1.723 178.144 176.600 -0.298 0.000 1.046 166 K CA 0.836 56.928 56.287 -0.326 0.000 0.945 166 K CB -0.305 31.765 32.500 -0.717 0.000 0.750 166 K HN 0.324 nan 8.250 nan 0.000 0.464 167 L N -0.082 120.992 121.223 -0.247 0.000 2.591 167 L HA 0.070 4.409 4.340 -0.001 0.000 0.228 167 L C 0.915 177.730 176.870 -0.093 0.000 1.133 167 L CA 0.229 54.974 54.840 -0.158 0.000 0.880 167 L CB -0.169 41.745 42.059 -0.243 0.000 1.033 167 L HN 0.350 nan 8.230 nan 0.000 0.450 168 G N 1.074 109.835 108.800 -0.065 0.000 2.198 168 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.257 168 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.257 168 G C 0.033 174.923 174.900 -0.017 0.000 1.042 168 G CA -0.031 45.065 45.100 -0.007 0.000 0.791 168 G HN 0.242 nan 8.290 nan 0.000 0.502 169 L N -0.402 120.776 121.223 -0.075 0.000 2.416 169 L HA 0.849 5.188 4.340 -0.001 0.000 0.262 169 L C 0.649 177.493 176.870 -0.044 0.000 1.093 169 L CA -0.741 54.045 54.840 -0.090 0.000 0.801 169 L CB 1.289 43.236 42.059 -0.185 0.000 1.191 169 L HN 0.584 nan 8.230 nan 0.000 0.459 170 E N -0.043 120.143 120.200 -0.022 0.000 2.407 170 E HA 0.619 4.968 4.350 -0.001 0.000 0.279 170 E C -0.256 176.352 176.600 0.012 0.000 1.012 170 E CA -0.449 55.973 56.400 0.036 0.000 0.800 170 E CB 1.866 31.615 29.700 0.081 0.000 1.276 170 E HN 0.732 nan 8.360 nan 0.000 0.452 171 G N 2.627 111.446 108.800 0.031 0.000 2.498 171 G HA2 -0.414 3.545 3.960 -0.001 0.000 0.251 171 G HA3 -0.414 3.545 3.960 -0.001 0.000 0.251 171 G C 0.571 175.471 174.900 0.000 0.000 1.170 171 G CA 0.493 45.605 45.100 0.019 0.000 0.944 171 G HN 0.881 nan 8.290 nan 0.000 0.567 172 K N 0.556 120.957 120.400 0.000 0.000 2.288 172 K HA 0.330 4.649 4.320 -0.001 0.000 0.201 172 K C 2.422 179.017 176.600 -0.008 0.000 1.048 172 K CA 1.524 57.809 56.287 -0.003 0.000 0.956 172 K CB -0.139 32.362 32.500 0.002 0.000 0.746 172 K HN 0.418 nan 8.250 nan 0.000 0.461 173 L N 1.258 122.474 121.223 -0.011 0.000 2.549 173 L HA -0.114 4.225 4.340 -0.001 0.000 0.230 173 L C 1.857 178.717 176.870 -0.016 0.000 1.162 173 L CA 0.305 55.142 54.840 -0.004 0.000 0.834 173 L CB -0.089 41.964 42.059 -0.010 0.000 0.947 173 L HN 0.117 nan 8.230 nan 0.000 0.452 174 V N -1.367 118.506 119.914 -0.069 0.000 2.426 174 V HA -0.138 3.982 4.120 -0.001 0.000 0.242 174 V C 2.316 178.385 176.094 -0.042 0.000 1.036 174 V CA 0.892 63.109 62.300 -0.139 0.000 1.044 174 V CB -0.214 31.435 31.823 -0.291 0.000 0.688 174 V HN 0.393 nan 8.190 nan 0.000 0.462 175 Q N 0.307 120.090 119.800 -0.028 0.000 2.030 175 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 175 Q C 2.207 178.210 176.000 0.005 0.000 0.986 175 Q CA 1.875 57.674 55.803 -0.007 0.000 0.843 175 Q CB -0.602 28.134 28.738 -0.004 0.000 0.904 175 Q HN 0.685 nan 8.270 nan 0.000 0.420 176 Q N -0.287 119.518 119.800 0.008 0.000 2.045 176 Q HA -0.174 4.165 4.340 -0.001 0.000 0.206 176 Q C 1.985 177.977 176.000 -0.014 0.000 0.991 176 Q CA 1.454 57.255 55.803 -0.004 0.000 0.851 176 Q CB -0.374 28.367 28.738 0.004 0.000 0.911 176 Q HN 0.295 nan 8.270 nan 0.000 0.418 177 F N 1.406 121.308 119.950 -0.080 0.000 2.216 177 F HA -0.189 4.337 4.527 -0.002 0.000 0.300 177 F C 2.142 177.907 175.800 -0.058 0.000 1.085 177 F CA 1.584 59.537 58.000 -0.079 0.000 1.326 177 F CB -0.195 38.737 39.000 -0.113 0.000 1.027 177 F HN -0.051 nan 8.300 nan 0.000 0.497 178 T N 0.054 114.669 114.554 0.102 0.000 2.821 178 T HA -0.171 4.178 4.350 -0.001 0.000 0.267 178 T C 2.011 176.706 174.700 -0.008 0.000 1.046 178 T CA 1.327 63.470 62.100 0.072 0.000 1.139 178 T CB -0.213 68.685 68.868 0.050 0.000 0.871 178 T HN 0.217 nan 8.240 nan 0.000 0.454 179 K N 0.742 121.109 120.400 -0.054 0.000 2.032 179 K HA -0.037 4.282 4.320 -0.001 0.000 0.209 179 K C 2.200 178.713 176.600 -0.146 0.000 1.048 179 K CA 1.265 57.505 56.287 -0.077 0.000 0.927 179 K CB -0.286 32.175 32.500 -0.066 0.000 0.712 179 K HN 0.308 nan 8.250 nan 0.000 0.441 180 I N 0.360 120.795 120.570 -0.225 0.000 2.226 180 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 180 I C 2.261 178.173 176.117 -0.341 0.000 1.100 180 I CA 1.049 62.162 61.300 -0.311 0.000 1.374 180 I CB -0.365 37.386 38.000 -0.415 0.000 1.057 180 I HN 0.169 nan 8.210 nan 0.000 0.413 181 F N 1.675 121.321 119.950 -0.506 0.000 2.069 181 F HA -0.272 4.254 4.527 -0.001 0.000 0.298 181 F C 2.542 178.093 175.800 -0.415 0.000 1.113 181 F CA 1.780 59.474 58.000 -0.510 0.000 1.214 181 F CB -0.245 38.489 39.000 -0.443 0.000 0.978 181 F HN -0.086 nan 8.300 nan 0.000 0.474 182 M N 0.539 119.907 119.600 -0.387 0.000 2.279 182 M HA -0.084 4.395 4.480 -0.001 0.000 0.264 182 M C 2.415 178.501 176.300 -0.357 0.000 1.062 182 M CA 1.331 56.381 55.300 -0.418 0.000 1.099 182 M CB -2.191 30.327 32.600 -0.137 0.000 1.394 182 M HN 0.375 nan 8.290 nan 0.000 0.426 183 G N 0.457 109.089 108.800 -0.279 0.000 2.505 183 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.214 183 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.214 183 G C 1.592 176.350 174.900 -0.237 0.000 1.237 183 G CA 0.266 45.251 45.100 -0.192 0.000 0.802 183 G HN 0.395 nan 8.290 nan 0.000 0.549 184 L N 1.022 122.098 121.223 -0.245 0.000 2.089 184 L HA -0.194 4.145 4.340 -0.001 0.000 0.213 184 L C 3.404 180.279 176.870 0.008 0.000 1.079 184 L CA 1.246 56.025 54.840 -0.100 0.000 0.758 184 L CB -0.480 41.586 42.059 0.013 0.000 0.891 184 L HN 0.327 nan 8.230 nan 0.000 0.433 185 A N -0.594 122.093 122.820 -0.222 0.000 1.933 185 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 185 A C 2.370 179.905 177.584 -0.083 0.000 1.175 185 A CA 2.283 54.206 52.037 -0.190 0.000 0.628 185 A CB -0.811 17.676 19.000 -0.855 0.000 0.814 185 A HN 0.402 nan 8.150 nan 0.000 0.444 186 T N 0.480 114.938 114.554 -0.160 0.000 2.701 186 T HA -0.090 4.259 4.350 -0.001 0.000 0.263 186 T C 1.796 176.435 174.700 -0.102 0.000 1.040 186 T CA 1.513 63.562 62.100 -0.086 0.000 1.147 186 T CB -0.479 68.362 68.868 -0.046 0.000 0.865 186 T HN 0.425 nan 8.240 nan 0.000 0.426 187 I N 0.467 120.868 120.570 -0.281 0.000 2.236 187 I HA -0.222 3.947 4.170 -0.001 0.000 0.249 187 I C 2.108 178.129 176.117 -0.160 0.000 1.102 187 I CA 1.412 62.469 61.300 -0.406 0.000 1.365 187 I CB -0.469 37.244 38.000 -0.478 0.000 1.051 187 I HN 0.126 nan 8.210 nan 0.000 0.420 188 F N 1.382 121.248 119.950 -0.140 0.000 2.069 188 F HA -0.213 4.313 4.527 -0.001 0.000 0.298 188 F C 2.223 177.976 175.800 -0.079 0.000 1.113 188 F CA 1.782 59.727 58.000 -0.093 0.000 1.214 188 F CB -0.199 38.775 39.000 -0.043 0.000 0.978 188 F HN -0.123 nan 8.300 nan 0.000 0.474 189 L N -0.754 120.596 121.223 0.212 0.000 2.156 189 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 189 L C 2.274 179.153 176.870 0.014 0.000 1.095 189 L CA 1.193 56.108 54.840 0.125 0.000 0.770 189 L CB -0.738 41.384 42.059 0.106 0.000 0.914 189 L HN 0.156 nan 8.230 nan 0.000 0.439 190 E N 0.140 120.334 120.200 -0.009 0.000 2.072 190 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 190 E C 1.569 178.136 176.600 -0.055 0.000 0.982 190 E CA 0.576 56.971 56.400 -0.009 0.000 0.803 190 E CB 0.268 30.000 29.700 0.053 0.000 0.755 190 E HN 0.268 nan 8.360 nan 0.000 0.453 191 R N 1.136 121.569 120.500 -0.112 0.000 2.391 191 R HA 0.058 4.397 4.340 -0.001 0.000 0.249 191 R C -0.443 175.733 176.300 -0.206 0.000 0.957 191 R CA 0.022 56.035 56.100 -0.144 0.000 1.093 191 R CB -0.468 29.737 30.300 -0.158 0.000 1.156 191 R HN 0.115 nan 8.270 nan 0.000 0.526 192 D N 1.480 121.757 120.400 -0.206 0.000 2.812 192 D HA -0.183 4.457 4.640 -0.001 0.000 0.237 192 D C -0.481 175.616 176.300 -0.339 0.000 1.162 192 D CA 0.780 54.644 54.000 -0.228 0.000 0.740 192 D CB -0.574 40.110 40.800 -0.193 0.000 1.000 192 D HN 0.223 nan 8.370 nan 0.000 0.416 193 L N -0.276 120.583 121.223 -0.607 0.000 2.416 193 L HA 0.515 4.854 4.340 -0.001 0.000 0.262 193 L C 1.609 178.025 176.870 -0.757 0.000 1.093 193 L CA -0.253 54.121 54.840 -0.776 0.000 0.801 193 L CB 1.294 42.694 42.059 -1.098 0.000 1.191 193 L HN 0.168 nan 8.230 nan 0.000 0.459 194 A N 2.148 124.713 122.820 -0.426 0.000 2.192 194 A HA 0.422 4.741 4.320 -0.001 0.000 0.208 194 A C 0.077 177.679 177.584 0.031 0.000 1.220 194 A CA 0.203 52.160 52.037 -0.133 0.000 0.900 194 A CB 0.550 19.494 19.000 -0.092 0.000 0.937 194 A HN 0.576 nan 8.150 nan 0.000 0.487 195 L N -1.215 119.973 121.223 -0.058 0.000 2.724 195 L HA 0.667 5.006 4.340 -0.001 0.000 0.258 195 L C -2.376 174.513 176.870 0.032 0.000 0.967 195 L CA -0.790 54.101 54.840 0.084 0.000 0.891 195 L CB 1.576 43.644 42.059 0.014 0.000 1.456 195 L HN 0.102 nan 8.230 nan 0.000 0.416 196 I N 2.337 122.945 120.570 0.064 0.000 2.802 196 I HA 0.544 4.713 4.170 -0.001 0.000 0.298 196 I C -1.279 174.820 176.117 -0.030 0.000 1.176 196 I CA -0.379 60.931 61.300 0.017 0.000 1.025 196 I CB 2.254 40.282 38.000 0.047 0.000 1.243 196 I HN 0.715 nan 8.210 nan 0.000 0.424 197 E N 5.940 126.122 120.200 -0.030 0.000 2.551 197 E HA 0.276 4.626 4.350 -0.001 0.000 0.321 197 E C -1.694 174.853 176.600 -0.088 0.000 0.975 197 E CA -0.452 55.894 56.400 -0.091 0.000 0.784 197 E CB 0.980 30.686 29.700 0.011 0.000 1.493 197 E HN 0.412 nan 8.360 nan 0.000 0.385 198 I N 3.987 124.450 120.570 -0.178 0.000 2.269 198 I HA 0.313 4.482 4.170 -0.001 0.000 0.293 198 I C -0.169 175.857 176.117 -0.151 0.000 1.106 198 I CA -0.392 60.844 61.300 -0.107 0.000 1.248 198 I CB -0.109 37.808 38.000 -0.139 0.000 1.444 198 I HN 0.438 nan 8.210 nan 0.000 0.497 199 N N 9.469 128.150 118.700 -0.033 0.000 2.519 199 N HA 0.427 5.166 4.740 -0.001 0.000 0.286 199 N C -3.060 172.496 175.510 0.076 0.000 1.079 199 N CA -1.277 51.804 53.050 0.052 0.000 0.878 199 N CB 3.216 41.813 38.487 0.184 0.000 1.375 199 N HN 0.197 nan 8.380 nan 0.000 0.514 200 P HA 0.238 nan 4.420 nan 0.000 0.288 200 P C -0.775 176.547 177.300 0.036 0.000 1.267 200 P CA -0.743 62.398 63.100 0.068 0.000 0.815 200 P CB 1.753 33.495 31.700 0.071 0.000 0.989 201 L N 4.751 125.992 121.223 0.031 0.000 2.255 201 L HA 0.280 4.619 4.340 -0.001 0.000 0.289 201 L C -0.623 176.271 176.870 0.040 0.000 1.046 201 L CA -0.437 54.410 54.840 0.012 0.000 0.816 201 L CB 0.324 42.391 42.059 0.013 0.000 1.197 201 L HN 0.070 nan 8.230 nan 0.000 0.427 202 V N 6.072 126.002 119.914 0.027 0.000 2.973 202 V HA 0.445 4.564 4.120 -0.001 0.000 0.314 202 V C 0.350 176.462 176.094 0.030 0.000 1.066 202 V CA -0.578 61.741 62.300 0.032 0.000 1.021 202 V CB 1.893 33.731 31.823 0.025 0.000 1.076 202 V HN 0.585 nan 8.190 nan 0.000 0.462 203 I N 2.586 123.174 120.570 0.030 0.000 2.382 203 I HA 0.270 4.439 4.170 -0.001 0.000 0.285 203 I C 0.615 176.742 176.117 0.016 0.000 1.007 203 I CA -0.366 60.949 61.300 0.025 0.000 1.142 203 I CB 1.750 39.766 38.000 0.027 0.000 1.289 203 I HN 0.771 nan 8.210 nan 0.000 0.453 204 T N 2.312 116.873 114.554 0.011 0.000 2.795 204 T HA 0.145 4.494 4.350 -0.001 0.000 0.314 204 T C 1.221 175.924 174.700 0.005 0.000 1.069 204 T CA -0.510 61.593 62.100 0.006 0.000 1.071 204 T CB 1.318 70.188 68.868 0.002 0.000 0.988 204 T HN 0.432 nan 8.240 nan 0.000 0.543 205 K N 1.008 121.409 120.400 0.001 0.000 2.063 205 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 205 K C 2.249 178.849 176.600 0.001 0.000 1.048 205 K CA 1.556 57.844 56.287 0.000 0.000 0.928 205 K CB -0.470 32.028 32.500 -0.003 0.000 0.713 205 K HN 0.669 nan 8.250 nan 0.000 0.442 206 Q N -0.506 119.293 119.800 -0.001 0.000 2.561 206 Q HA 0.026 4.365 4.340 -0.001 0.000 0.217 206 Q C 0.652 176.653 176.000 0.002 0.000 0.980 206 Q CA 0.803 56.606 55.803 -0.000 0.000 0.927 206 Q CB -0.091 28.646 28.738 -0.002 0.000 0.980 206 Q HN 0.507 nan 8.270 nan 0.000 0.525 207 G N 0.457 109.260 108.800 0.004 0.000 2.212 207 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.255 207 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.255 207 G C -0.864 174.040 174.900 0.006 0.000 1.062 207 G CA 0.104 45.207 45.100 0.006 0.000 0.815 207 G HN 0.276 nan 8.290 nan 0.000 0.497 208 D N -0.643 119.761 120.400 0.006 0.000 2.527 208 D HA 0.567 5.206 4.640 -0.001 0.000 0.233 208 D C 0.534 176.838 176.300 0.007 0.000 1.063 208 D CA -0.589 53.414 54.000 0.005 0.000 0.880 208 D CB 1.650 42.450 40.800 -0.000 0.000 1.457 208 D HN 0.146 nan 8.370 nan 0.000 0.475 209 L N 1.286 122.512 121.223 0.005 0.000 2.350 209 L HA 0.571 4.910 4.340 -0.001 0.000 0.275 209 L C 0.033 176.891 176.870 -0.020 0.000 1.099 209 L CA -0.503 54.339 54.840 0.003 0.000 0.808 209 L CB 1.078 43.141 42.059 0.007 0.000 1.149 209 L HN 0.258 nan 8.230 nan 0.000 0.442 210 I N 1.446 122.004 120.570 -0.021 0.000 2.680 210 I HA 0.232 4.402 4.170 -0.001 0.000 0.291 210 I C -0.939 175.159 176.117 -0.032 0.000 1.244 210 I CA -0.365 60.917 61.300 -0.029 0.000 1.042 210 I CB 1.685 39.679 38.000 -0.009 0.000 1.277 210 I HN 0.576 nan 8.210 nan 0.000 0.423 211 C N 7.283 126.550 119.300 -0.054 0.000 2.540 211 C HA 0.217 4.676 4.460 -0.001 0.000 0.377 211 C C 1.360 176.370 174.990 0.033 0.000 1.274 211 C CA -0.361 58.631 59.018 -0.042 0.000 1.718 211 C CB -0.277 27.392 27.740 -0.119 0.000 2.391 211 C HN 0.652 nan 8.230 nan 0.000 0.565 212 L N 2.301 123.547 121.223 0.038 0.000 2.529 212 L HA 0.267 4.606 4.340 -0.001 0.000 0.223 212 L C 0.451 177.364 176.870 0.072 0.000 1.113 212 L CA 1.302 56.174 54.840 0.053 0.000 0.861 212 L CB -0.341 41.743 42.059 0.041 0.000 1.012 212 L HN 0.780 nan 8.230 nan 0.000 0.461 213 D N -1.838 118.614 120.400 0.087 0.000 2.769 213 D HA 0.529 5.168 4.640 -0.001 0.000 0.219 213 D C -0.712 175.656 176.300 0.113 0.000 1.245 213 D CA -0.124 53.929 54.000 0.088 0.000 0.801 213 D CB 1.542 42.381 40.800 0.065 0.000 1.598 213 D HN -0.055 nan 8.370 nan 0.000 0.485 214 G N 1.992 110.852 108.800 0.100 0.000 2.701 214 G HA2 0.582 4.541 3.960 -0.001 0.000 0.300 214 G HA3 0.582 4.541 3.960 -0.001 0.000 0.300 214 G C -1.326 173.576 174.900 0.004 0.000 1.410 214 G CA -0.765 44.399 45.100 0.107 0.000 1.014 214 G HN 0.328 nan 8.290 nan 0.000 0.509 215 K N 1.852 122.249 120.400 -0.005 0.000 2.413 215 K HA 0.534 4.853 4.320 -0.001 0.000 0.257 215 K C -0.892 175.656 176.600 -0.085 0.000 0.946 215 K CA -0.586 55.664 56.287 -0.062 0.000 0.823 215 K CB 1.988 34.464 32.500 -0.040 0.000 1.109 215 K HN 0.291 nan 8.250 nan 0.000 0.427 216 L N 1.778 122.906 121.223 -0.158 0.000 2.365 216 L HA 0.584 4.923 4.340 -0.001 0.000 0.273 216 L C 0.195 176.940 176.870 -0.208 0.000 1.000 216 L CA -0.968 53.768 54.840 -0.175 0.000 0.819 216 L CB 2.152 44.080 42.059 -0.218 0.000 1.284 216 L HN 0.719 nan 8.230 nan 0.000 0.418 217 G N 1.605 110.290 108.800 -0.192 0.000 2.544 217 G HA2 0.694 4.653 3.960 -0.001 0.000 0.313 217 G HA3 0.694 4.653 3.960 -0.001 0.000 0.313 217 G C -1.028 173.739 174.900 -0.222 0.000 1.316 217 G CA -0.303 44.681 45.100 -0.194 0.000 0.944 217 G HN 0.698 nan 8.290 nan 0.000 0.489 218 A N 1.937 124.633 122.820 -0.207 0.000 2.325 218 A HA 0.654 4.973 4.320 -0.001 0.000 0.333 218 A C -0.448 177.039 177.584 -0.161 0.000 1.155 218 A CA -0.633 51.279 52.037 -0.210 0.000 0.814 218 A CB 1.423 20.308 19.000 -0.190 0.000 1.206 218 A HN 0.590 nan 8.150 nan 0.000 0.482 219 D N 1.892 122.195 120.400 -0.161 0.000 2.344 219 D HA 0.339 4.979 4.640 -0.001 0.000 0.253 219 D C 1.513 177.766 176.300 -0.078 0.000 1.255 219 D CA 0.882 54.818 54.000 -0.107 0.000 0.894 219 D CB 0.734 41.473 40.800 -0.101 0.000 1.067 219 D HN 0.513 nan 8.370 nan 0.000 0.492 220 G N 4.232 113.001 108.800 -0.052 0.000 2.503 220 G HA2 -0.373 3.586 3.960 -0.001 0.000 0.221 220 G HA3 -0.373 3.586 3.960 -0.001 0.000 0.221 220 G C 1.536 176.444 174.900 0.012 0.000 1.131 220 G CA 0.424 45.510 45.100 -0.023 0.000 0.756 220 G HN 0.470 nan 8.290 nan 0.000 0.572 221 N N 0.827 119.542 118.700 0.025 0.000 2.289 221 N HA 0.004 4.743 4.740 -0.001 0.000 0.184 221 N C 2.070 177.664 175.510 0.141 0.000 1.016 221 N CA 1.088 54.191 53.050 0.087 0.000 0.872 221 N CB -0.233 38.300 38.487 0.076 0.000 0.973 221 N HN 0.352 nan 8.380 nan 0.000 0.433 222 A N -0.175 122.636 122.820 -0.016 0.000 2.275 222 A HA 0.198 4.517 4.320 -0.001 0.000 0.212 222 A C 1.848 179.222 177.584 -0.351 0.000 1.201 222 A CA -0.162 51.730 52.037 -0.241 0.000 0.843 222 A CB -0.285 18.566 19.000 -0.248 0.000 0.873 222 A HN 0.166 nan 8.150 nan 0.000 0.492 223 L N -0.560 120.593 121.223 -0.116 0.000 2.129 223 L HA -0.245 4.094 4.340 -0.001 0.000 0.212 223 L C 2.436 179.259 176.870 -0.079 0.000 1.087 223 L CA 1.881 56.667 54.840 -0.090 0.000 0.757 223 L CB -0.929 41.124 42.059 -0.011 0.000 0.896 223 L HN 0.773 nan 8.230 nan 0.000 0.434 224 F N 1.311 121.249 119.950 -0.021 0.000 2.494 224 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 224 F C 2.076 177.867 175.800 -0.015 0.000 1.106 224 F CA 0.680 58.670 58.000 -0.016 0.000 1.452 224 F CB -0.642 38.349 39.000 -0.013 0.000 1.085 224 F HN 0.085 nan 8.300 nan 0.000 0.569 225 R N -0.172 119.944 120.500 -0.641 0.000 2.596 225 R HA 0.292 4.631 4.340 -0.001 0.000 0.369 225 R C -0.254 175.895 176.300 -0.251 0.000 1.042 225 R CA -0.246 55.608 56.100 -0.410 0.000 1.120 225 R CB -0.050 29.904 30.300 -0.577 0.000 1.353 225 R HN 0.249 nan 8.270 nan 0.000 0.564 226 Q N 1.545 121.220 119.800 -0.207 0.000 3.075 226 Q HA 0.203 4.542 4.340 -0.001 0.000 0.318 226 Q C -2.129 173.819 176.000 -0.086 0.000 0.907 226 Q CA -1.677 54.044 55.803 -0.137 0.000 0.882 226 Q CB 1.884 30.527 28.738 -0.158 0.000 1.386 226 Q HN 0.127 nan 8.270 nan 0.000 0.408 227 P HA -0.212 nan 4.420 nan 0.000 0.216 227 P C 0.533 177.817 177.300 -0.028 0.000 1.150 227 P CA 1.234 64.317 63.100 -0.028 0.000 0.843 227 P CB 0.547 32.239 31.700 -0.014 0.000 0.787 228 D N -0.025 120.357 120.400 -0.032 0.000 2.097 228 D HA -0.091 4.548 4.640 -0.001 0.000 0.195 228 D C 2.275 178.552 176.300 -0.038 0.000 0.989 228 D CA 0.945 54.928 54.000 -0.027 0.000 0.827 228 D CB -0.610 40.175 40.800 -0.024 0.000 0.966 228 D HN 0.223 nan 8.370 nan 0.000 0.456 229 L N 0.400 121.589 121.223 -0.056 0.000 2.093 229 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 229 L C 2.640 179.478 176.870 -0.055 0.000 1.085 229 L CA 0.625 55.422 54.840 -0.071 0.000 0.755 229 L CB -0.253 41.748 42.059 -0.098 0.000 0.904 229 L HN -0.039 nan 8.230 nan 0.000 0.435 230 R N 0.182 120.656 120.500 -0.045 0.000 2.139 230 R HA -0.201 4.138 4.340 -0.001 0.000 0.243 230 R C 1.951 178.242 176.300 -0.015 0.000 1.145 230 R CA 1.411 57.495 56.100 -0.027 0.000 0.976 230 R CB 0.024 30.316 30.300 -0.014 0.000 0.866 230 R HN 0.346 nan 8.270 nan 0.000 0.449 231 E N -0.062 120.130 120.200 -0.014 0.000 2.285 231 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 231 E C 1.714 178.317 176.600 0.004 0.000 0.997 231 E CA 0.838 57.237 56.400 -0.001 0.000 0.845 231 E CB -0.006 29.695 29.700 0.002 0.000 0.782 231 E HN 0.484 nan 8.360 nan 0.000 0.491 232 M N 0.880 120.473 119.600 -0.011 0.000 2.659 232 M HA -0.007 4.472 4.480 -0.001 0.000 0.243 232 M C 1.109 177.419 176.300 0.017 0.000 1.111 232 M CA 0.157 55.454 55.300 -0.005 0.000 1.070 232 M CB -0.068 32.502 32.600 -0.050 0.000 1.525 232 M HN -0.116 nan 8.290 nan 0.000 0.517 233 R N 1.465 121.973 120.500 0.012 0.000 2.590 233 R HA -0.001 4.338 4.340 -0.001 0.000 0.274 233 R C -0.807 175.525 176.300 0.053 0.000 1.061 233 R CA 0.293 56.412 56.100 0.031 0.000 1.081 233 R CB 0.426 30.736 30.300 0.017 0.000 0.984 233 R HN -0.120 nan 8.270 nan 0.000 0.448 234 D N 2.927 123.366 120.400 0.065 0.000 2.462 234 D HA 0.079 4.718 4.640 -0.001 0.000 0.249 234 D C 0.546 176.842 176.300 -0.008 0.000 1.117 234 D CA -0.350 53.672 54.000 0.037 0.000 0.900 234 D CB 1.320 42.151 40.800 0.053 0.000 1.039 234 D HN 0.583 nan 8.370 nan 0.000 0.516 235 Q N 1.090 120.897 119.800 0.012 0.000 2.248 235 Q HA -0.158 4.182 4.340 -0.001 0.000 0.208 235 Q C 1.627 177.623 176.000 -0.007 0.000 0.984 235 Q CA 1.277 57.086 55.803 0.010 0.000 0.875 235 Q CB -0.166 28.584 28.738 0.020 0.000 0.910 235 Q HN 0.559 nan 8.270 nan 0.000 0.433 236 S N 0.042 115.732 115.700 -0.017 0.000 2.537 236 S HA -0.097 4.372 4.470 -0.001 0.000 0.240 236 S C 1.561 176.127 174.600 -0.055 0.000 0.981 236 S CA 0.614 58.801 58.200 -0.021 0.000 0.948 236 S CB 0.114 63.309 63.200 -0.009 0.000 0.759 236 S HN 0.255 nan 8.310 nan 0.000 0.531 237 Q N 0.847 120.578 119.800 -0.116 0.000 2.392 237 Q HA 0.207 4.546 4.340 -0.001 0.000 0.219 237 Q C 0.388 176.353 176.000 -0.059 0.000 0.895 237 Q CA 0.438 56.145 55.803 -0.160 0.000 0.929 237 Q CB 0.232 28.677 28.738 -0.488 0.000 1.077 237 Q HN 0.936 nan 8.270 nan 0.000 0.532 238 E N 0.818 121.006 120.200 -0.021 0.000 2.232 238 E HA 0.260 4.609 4.350 -0.001 0.000 0.265 238 E C -0.529 176.088 176.600 0.029 0.000 1.001 238 E CA -0.835 55.575 56.400 0.017 0.000 0.870 238 E CB 0.921 30.641 29.700 0.034 0.000 1.175 238 E HN -0.232 nan 8.360 nan 0.000 0.407 239 D N 2.124 122.550 120.400 0.044 0.000 2.389 239 D HA -0.010 4.630 4.640 -0.001 0.000 0.263 239 D C -1.218 175.131 176.300 0.083 0.000 1.255 239 D CA -1.897 52.143 54.000 0.066 0.000 0.914 239 D CB 0.893 41.743 40.800 0.083 0.000 1.116 239 D HN 0.215 nan 8.370 nan 0.000 0.502 240 P HA -0.200 nan 4.420 nan 0.000 0.217 240 P C 1.061 178.413 177.300 0.087 0.000 1.148 240 P CA 1.175 64.316 63.100 0.068 0.000 0.834 240 P CB 0.244 31.976 31.700 0.053 0.000 0.783 241 R N -0.020 120.550 120.500 0.118 0.000 2.090 241 R HA -0.070 4.269 4.340 -0.001 0.000 0.228 241 R C 2.352 178.766 176.300 0.189 0.000 1.110 241 R CA 0.943 57.116 56.100 0.120 0.000 0.973 241 R CB -0.692 29.685 30.300 0.129 0.000 0.869 241 R HN 0.239 nan 8.270 nan 0.000 0.440 242 E N 1.116 121.464 120.200 0.246 0.000 2.086 242 E HA -0.245 4.104 4.350 -0.001 0.000 0.200 242 E C 2.021 178.717 176.600 0.159 0.000 1.012 242 E CA 1.989 58.527 56.400 0.230 0.000 0.812 242 E CB -0.094 29.693 29.700 0.144 0.000 0.743 242 E HN 0.408 nan 8.360 nan 0.000 0.453 243 A N 0.267 123.157 122.820 0.116 0.000 1.929 243 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 243 A C 2.078 179.721 177.584 0.098 0.000 1.176 243 A CA 1.393 53.485 52.037 0.091 0.000 0.628 243 A CB -0.439 18.602 19.000 0.067 0.000 0.816 243 A HN 0.282 nan 8.150 nan 0.000 0.444 244 Q N -0.599 119.263 119.800 0.102 0.000 2.226 244 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 244 Q C 2.009 178.111 176.000 0.169 0.000 0.975 244 Q CA 1.290 57.164 55.803 0.118 0.000 0.866 244 Q CB -0.221 28.567 28.738 0.084 0.000 0.915 244 Q HN 0.638 nan 8.270 nan 0.000 0.440 245 A N 0.003 122.907 122.820 0.140 0.000 1.975 245 A HA 0.132 4.451 4.320 -0.001 0.000 0.215 245 A C 2.152 179.850 177.584 0.191 0.000 1.170 245 A CA 0.970 53.099 52.037 0.154 0.000 0.656 245 A CB -0.424 18.650 19.000 0.123 0.000 0.821 245 A HN 0.464 nan 8.150 nan 0.000 0.449 246 A N -0.055 122.855 122.820 0.151 0.000 1.933 246 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 246 A C 2.018 179.657 177.584 0.091 0.000 1.175 246 A CA 1.521 53.628 52.037 0.116 0.000 0.628 246 A CB -0.611 18.440 19.000 0.086 0.000 0.814 246 A HN 0.626 nan 8.150 nan 0.000 0.444 247 Q N -2.059 117.784 119.800 0.071 0.000 2.308 247 Q HA -0.215 4.125 4.340 -0.001 0.000 0.209 247 Q C 0.489 176.395 176.000 -0.157 0.000 0.985 247 Q CA 1.311 57.073 55.803 -0.068 0.000 0.881 247 Q CB -0.206 28.461 28.738 -0.118 0.000 0.917 247 Q HN 0.925 nan 8.270 nan 0.000 0.443 248 W N 0.751 122.056 121.300 0.008 0.000 2.862 248 W HA 0.205 4.864 4.660 -0.001 0.000 0.426 248 W C -0.422 176.100 176.519 0.005 0.000 0.950 248 W CA -0.402 56.945 57.345 0.003 0.000 2.150 248 W CB 0.453 29.910 29.460 -0.004 0.000 1.161 248 W HN 0.042 nan 8.180 nan 0.000 0.696 249 E N 0.379 120.686 120.200 0.178 0.000 2.360 249 E HA -0.236 4.113 4.350 -0.001 0.000 0.238 249 E C -0.497 176.178 176.600 0.125 0.000 1.186 249 E CA 0.487 56.961 56.400 0.123 0.000 0.719 249 E CB -2.083 27.676 29.700 0.099 0.000 1.236 249 E HN 0.387 nan 8.360 nan 0.000 0.386 250 L N 0.834 122.143 121.223 0.142 0.000 2.365 250 L HA 0.411 4.750 4.340 -0.001 0.000 0.273 250 L C 0.297 177.251 176.870 0.140 0.000 1.000 250 L CA -0.844 54.061 54.840 0.109 0.000 0.819 250 L CB 1.483 43.593 42.059 0.085 0.000 1.284 250 L HN -0.026 nan 8.230 nan 0.000 0.418 251 N N 2.516 121.303 118.700 0.144 0.000 2.457 251 N HA 0.255 4.994 4.740 -0.001 0.000 0.250 251 N C -1.332 174.375 175.510 0.329 0.000 0.982 251 N CA -0.245 52.949 53.050 0.240 0.000 0.941 251 N CB 1.660 40.322 38.487 0.291 0.000 1.120 251 N HN 0.396 nan 8.380 nan 0.000 0.505 252 Y N 2.006 122.416 120.300 0.184 0.000 2.509 252 Y HA 0.618 5.167 4.550 -0.001 0.000 0.341 252 Y C -0.904 175.127 175.900 0.218 0.000 1.038 252 Y CA -0.726 57.481 58.100 0.179 0.000 1.089 252 Y CB 1.294 39.805 38.460 0.086 0.000 1.241 252 Y HN 0.164 nan 8.280 nan 0.000 0.468 253 V N 3.726 123.291 119.914 -0.581 0.000 2.852 253 V HA 0.679 4.798 4.120 -0.001 0.000 0.300 253 V C -0.937 174.751 176.094 -0.677 0.000 1.205 253 V CA -0.884 61.121 62.300 -0.492 0.000 0.940 253 V CB 1.461 33.179 31.823 -0.174 0.000 1.047 253 V HN 1.013 nan 8.190 nan 0.000 0.429 254 A N 4.417 126.939 122.820 -0.496 0.000 2.290 254 A HA 0.918 5.237 4.320 -0.001 0.000 0.310 254 A C -0.787 176.728 177.584 -0.115 0.000 1.202 254 A CA -0.137 51.734 52.037 -0.277 0.000 0.837 254 A CB 0.741 19.676 19.000 -0.107 0.000 1.139 254 A HN 0.686 nan 8.150 nan 0.000 0.509 255 L N 1.045 122.235 121.223 -0.056 0.000 2.558 255 L HA 0.559 4.898 4.340 -0.001 0.000 0.260 255 L C -0.100 176.773 176.870 0.004 0.000 1.130 255 L CA -0.174 54.654 54.840 -0.020 0.000 1.049 255 L CB 0.863 42.919 42.059 -0.004 0.000 1.758 255 L HN 0.765 nan 8.230 nan 0.000 0.555 256 D N -0.591 119.817 120.400 0.013 0.000 2.363 256 D HA 0.519 5.158 4.640 -0.001 0.000 0.258 256 D C -0.445 175.869 176.300 0.024 0.000 1.259 256 D CA -0.236 53.777 54.000 0.021 0.000 0.921 256 D CB 1.060 41.871 40.800 0.020 0.000 1.201 256 D HN 0.537 nan 8.370 nan 0.000 0.524 257 G N 1.158 109.975 108.800 0.029 0.000 2.911 257 G HA2 0.385 4.344 3.960 -0.001 0.000 0.299 257 G HA3 0.385 4.344 3.960 -0.001 0.000 0.299 257 G C 0.049 174.968 174.900 0.033 0.000 1.283 257 G CA -0.807 44.310 45.100 0.029 0.000 0.805 257 G HN 0.294 nan 8.290 nan 0.000 0.548 258 N N -1.571 117.148 118.700 0.032 0.000 2.181 258 N HA 0.205 4.944 4.740 -0.001 0.000 0.207 258 N C 0.067 175.597 175.510 0.034 0.000 1.182 258 N CA 0.016 53.085 53.050 0.033 0.000 0.893 258 N CB 0.711 39.216 38.487 0.029 0.000 1.032 258 N HN 0.372 nan 8.380 nan 0.000 0.513 259 I N 1.054 121.643 120.570 0.032 0.000 2.330 259 I HA 0.469 4.638 4.170 -0.001 0.000 0.289 259 I C 0.417 176.550 176.117 0.027 0.000 1.001 259 I CA -1.253 60.064 61.300 0.028 0.000 1.193 259 I CB 1.413 39.427 38.000 0.023 0.000 1.345 259 I HN 0.044 nan 8.210 nan 0.000 0.461 260 G N 5.184 114.000 108.800 0.025 0.000 2.467 260 G HA2 0.440 4.399 3.960 -0.001 0.000 0.257 260 G HA3 0.440 4.399 3.960 -0.001 0.000 0.257 260 G C -0.686 174.202 174.900 -0.020 0.000 1.227 260 G CA -0.142 44.967 45.100 0.014 0.000 0.835 260 G HN 0.681 nan 8.290 nan 0.000 0.556 261 C N 1.433 120.710 119.300 -0.039 0.000 2.563 261 C HA 0.738 5.197 4.460 -0.001 0.000 0.314 261 C C 0.064 174.973 174.990 -0.135 0.000 1.199 261 C CA -0.713 58.260 59.018 -0.075 0.000 1.564 261 C CB 1.093 28.799 27.740 -0.056 0.000 2.173 261 C HN 0.792 nan 8.230 nan 0.000 0.485 262 M N 3.546 123.046 119.600 -0.167 0.000 2.090 262 M HA 0.673 5.152 4.480 -0.001 0.000 0.277 262 M C -1.759 174.444 176.300 -0.161 0.000 0.935 262 M CA -0.011 55.161 55.300 -0.213 0.000 0.966 262 M CB 0.838 33.247 32.600 -0.319 0.000 1.635 262 M HN 0.600 nan 8.290 nan 0.000 0.446 263 V N 3.824 123.638 119.914 -0.167 0.000 3.040 263 V HA 0.564 4.684 4.120 -0.001 0.000 0.312 263 V C -0.641 175.385 176.094 -0.114 0.000 1.115 263 V CA -0.972 61.258 62.300 -0.117 0.000 0.998 263 V CB 2.463 34.219 31.823 -0.112 0.000 1.042 263 V HN 0.865 nan 8.190 nan 0.000 0.433 264 N N 1.989 120.655 118.700 -0.057 0.000 2.469 264 N HA 0.624 5.363 4.740 -0.001 0.000 0.253 264 N C -0.251 175.239 175.510 -0.033 0.000 0.970 264 N CA 0.299 53.324 53.050 -0.042 0.000 0.940 264 N CB 1.717 40.200 38.487 -0.007 0.000 1.128 264 N HN 1.325 nan 8.380 nan 0.000 0.503 265 G N 0.405 109.181 108.800 -0.041 0.000 2.841 265 G HA2 0.212 4.171 3.960 -0.001 0.000 0.684 265 G HA3 0.212 4.171 3.960 -0.001 0.000 0.684 265 G C 0.389 175.289 174.900 -0.001 0.000 1.273 265 G CA -0.320 44.771 45.100 -0.016 0.000 0.811 265 G HN 0.754 nan 8.290 nan 0.000 0.631 266 A N 0.983 123.843 122.820 0.067 0.000 1.930 266 A HA 0.312 4.631 4.320 -0.001 0.000 0.217 266 A C 2.746 180.428 177.584 0.164 0.000 1.175 266 A CA 2.644 54.796 52.037 0.192 0.000 0.627 266 A CB -0.760 18.384 19.000 0.240 0.000 0.815 266 A HN 2.279 nan 8.150 nan 0.000 0.443 267 G N -0.168 108.678 108.800 0.076 0.000 2.433 267 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 267 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 267 G C 1.441 176.365 174.900 0.040 0.000 1.186 267 G CA 1.173 46.303 45.100 0.049 0.000 0.779 267 G HN 0.431 nan 8.290 nan 0.000 0.543 268 L N 1.460 122.688 121.223 0.008 0.000 2.131 268 L HA 0.158 4.497 4.340 -0.001 0.000 0.210 268 L C 3.032 179.909 176.870 0.012 0.000 1.092 268 L CA 1.749 56.589 54.840 0.000 0.000 0.759 268 L CB -0.759 41.289 42.059 -0.019 0.000 0.903 268 L HN 0.267 nan 8.230 nan 0.000 0.435 269 A N -0.904 121.921 122.820 0.007 0.000 1.873 269 A HA -0.218 4.101 4.320 -0.001 0.000 0.215 269 A C 2.259 179.904 177.584 0.102 0.000 1.186 269 A CA 2.052 54.070 52.037 -0.032 0.000 0.616 269 A CB -0.443 18.424 19.000 -0.221 0.000 0.823 269 A HN 0.470 nan 8.150 nan 0.000 0.442 270 M N -0.665 119.053 119.600 0.196 0.000 2.200 270 M HA -0.045 4.435 4.480 -0.001 0.000 0.265 270 M C 2.338 178.694 176.300 0.094 0.000 1.066 270 M CA 1.204 56.611 55.300 0.179 0.000 1.127 270 M CB -0.616 32.066 32.600 0.137 0.000 1.379 270 M HN 0.513 nan 8.290 nan 0.000 0.420 271 G N 0.310 109.150 108.800 0.067 0.000 2.476 271 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 271 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 271 G C 1.454 176.379 174.900 0.041 0.000 1.164 271 G CA 1.705 46.831 45.100 0.044 0.000 0.768 271 G HN 0.373 nan 8.290 nan 0.000 0.560 272 T N 1.541 116.116 114.554 0.035 0.000 2.643 272 T HA -0.147 4.202 4.350 -0.001 0.000 0.264 272 T C 2.546 177.263 174.700 0.028 0.000 1.045 272 T CA 1.676 63.789 62.100 0.022 0.000 1.155 272 T CB -0.307 68.564 68.868 0.005 0.000 0.863 272 T HN 0.235 nan 8.240 nan 0.000 0.420 273 M N 1.244 120.870 119.600 0.043 0.000 2.143 273 M HA -0.171 4.308 4.480 -0.001 0.000 0.258 273 M C 1.934 178.264 176.300 0.049 0.000 1.071 273 M CA 1.542 56.872 55.300 0.050 0.000 1.088 273 M CB -0.599 32.048 32.600 0.079 0.000 1.360 273 M HN 0.086 nan 8.290 nan 0.000 0.404 274 D N 0.392 120.823 120.400 0.051 0.000 2.144 274 D HA -0.058 4.581 4.640 -0.001 0.000 0.200 274 D C 1.753 178.091 176.300 0.064 0.000 0.978 274 D CA 0.991 55.022 54.000 0.052 0.000 0.833 274 D CB -0.200 40.628 40.800 0.046 0.000 0.961 274 D HN 0.389 nan 8.370 nan 0.000 0.470 275 I N 0.163 120.769 120.570 0.059 0.000 3.291 275 I HA -0.113 4.056 4.170 -0.001 0.000 0.279 275 I C 1.263 177.419 176.117 0.064 0.000 1.294 275 I CA 0.392 61.736 61.300 0.074 0.000 1.428 275 I CB 0.360 38.377 38.000 0.029 0.000 1.070 275 I HN -0.175 nan 8.210 nan 0.000 0.478 276 V N 0.287 120.231 119.914 0.049 0.000 3.125 276 V HA -0.040 4.080 4.120 -0.001 0.000 0.249 276 V C 2.273 178.415 176.094 0.080 0.000 1.113 276 V CA 0.803 63.127 62.300 0.040 0.000 1.106 276 V CB -0.223 31.613 31.823 0.021 0.000 0.768 276 V HN 0.250 nan 8.190 nan 0.000 0.468 277 K N 0.117 120.564 120.400 0.078 0.000 2.228 277 K HA 0.021 4.340 4.320 -0.001 0.000 0.202 277 K C 2.007 178.658 176.600 0.085 0.000 1.051 277 K CA 0.734 57.062 56.287 0.068 0.000 0.960 277 K CB -0.185 32.345 32.500 0.050 0.000 0.743 277 K HN 0.301 nan 8.250 nan 0.000 0.458 278 L N 1.035 122.335 121.223 0.128 0.000 2.131 278 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 278 L C 0.653 177.582 176.870 0.099 0.000 1.092 278 L CA 1.955 56.873 54.840 0.129 0.000 0.759 278 L CB -0.566 41.611 42.059 0.196 0.000 0.903 278 L HN 0.171 nan 8.230 nan 0.000 0.435 279 H N -0.687 118.391 119.070 0.013 0.000 2.591 279 H HA 0.496 5.051 4.556 -0.002 0.000 0.302 279 H C 1.338 176.673 175.328 0.012 0.000 1.163 279 H CA -0.059 55.996 56.048 0.012 0.000 1.049 279 H CB -0.348 29.422 29.762 0.012 0.000 1.543 279 H HN 0.284 nan 8.280 nan 0.000 0.523 280 G N -0.222 108.634 108.800 0.092 0.000 2.168 280 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.263 280 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.263 280 G C 0.741 175.674 174.900 0.055 0.000 0.977 280 G CA 0.221 45.356 45.100 0.058 0.000 0.659 280 G HN 0.803 nan 8.290 nan 0.000 0.533 281 G N -1.063 107.776 108.800 0.065 0.000 2.491 281 G HA2 0.613 4.572 3.960 -0.001 0.000 0.327 281 G HA3 0.613 4.572 3.960 -0.001 0.000 0.327 281 G C -0.697 174.228 174.900 0.041 0.000 1.189 281 G CA -0.456 44.673 45.100 0.048 0.000 0.956 281 G HN 0.125 nan 8.290 nan 0.000 0.491 282 E N 1.583 121.803 120.200 0.034 0.000 2.145 282 E HA 0.297 4.646 4.350 -0.001 0.000 0.262 282 E C -2.362 174.257 176.600 0.032 0.000 0.883 282 E CA -1.979 54.440 56.400 0.032 0.000 0.748 282 E CB 2.167 31.884 29.700 0.028 0.000 1.140 282 E HN 0.287 nan 8.360 nan 0.000 0.417 283 P HA 0.063 nan 4.420 nan 0.000 0.271 283 P C -0.054 177.267 177.300 0.035 0.000 1.216 283 P CA -0.036 63.084 63.100 0.035 0.000 0.771 283 P CB 1.231 32.956 31.700 0.040 0.000 0.864 284 A N 3.134 125.977 122.820 0.038 0.000 2.308 284 A HA 0.136 4.455 4.320 -0.001 0.000 0.217 284 A C 0.773 178.385 177.584 0.046 0.000 1.216 284 A CA 0.275 52.338 52.037 0.043 0.000 0.864 284 A CB -0.469 18.562 19.000 0.051 0.000 0.902 284 A HN 0.825 nan 8.150 nan 0.000 0.499 285 N N -1.933 116.795 118.700 0.047 0.000 3.836 285 N HA 0.178 4.917 4.740 -0.001 0.000 0.229 285 N C -1.639 173.926 175.510 0.091 0.000 1.375 285 N CA -0.468 52.604 53.050 0.037 0.000 0.838 285 N CB 0.322 38.862 38.487 0.089 0.000 1.447 285 N HN 0.178 nan 8.380 nan 0.000 0.458 286 F N 0.990 120.885 119.950 -0.092 0.000 2.493 286 F HA 0.788 5.314 4.527 -0.001 0.000 0.329 286 F C -1.800 173.998 175.800 -0.004 0.000 1.126 286 F CA -0.783 57.188 58.000 -0.049 0.000 0.937 286 F CB 1.211 40.171 39.000 -0.068 0.000 1.146 286 F HN 0.559 nan 8.300 nan 0.000 0.442 287 L N 6.392 127.253 121.223 -0.604 0.000 2.482 287 L HA 0.432 4.771 4.340 -0.001 0.000 0.269 287 L C -1.918 174.614 176.870 -0.564 0.000 0.967 287 L CA -0.307 54.299 54.840 -0.389 0.000 0.851 287 L CB 1.419 43.435 42.059 -0.072 0.000 1.242 287 L HN 0.706 nan 8.230 nan 0.000 0.404 288 D N 4.120 124.207 120.400 -0.521 0.000 2.280 288 D HA 0.301 4.940 4.640 -0.001 0.000 0.236 288 D C -0.875 175.349 176.300 -0.127 0.000 1.082 288 D CA -0.174 53.631 54.000 -0.324 0.000 0.834 288 D CB 1.839 42.509 40.800 -0.217 0.000 1.100 288 D HN 0.276 nan 8.370 nan 0.000 0.486 289 V N 5.530 125.381 119.914 -0.106 0.000 2.370 289 V HA 0.338 4.457 4.120 -0.001 0.000 0.257 289 V C 1.722 177.807 176.094 -0.014 0.000 1.064 289 V CA 0.148 62.416 62.300 -0.053 0.000 0.975 289 V CB 0.510 32.296 31.823 -0.061 0.000 1.067 289 V HN 0.757 nan 8.190 nan 0.000 0.485 290 G N 4.692 113.502 108.800 0.016 0.000 2.866 290 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.207 290 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.207 290 G C 0.971 175.889 174.900 0.030 0.000 1.402 290 G CA 0.512 45.630 45.100 0.031 0.000 0.830 290 G HN 0.907 nan 8.290 nan 0.000 0.644 291 G N 0.200 109.026 108.800 0.042 0.000 2.915 291 G HA2 0.565 4.525 3.960 -0.001 0.000 0.298 291 G HA3 0.565 4.525 3.960 -0.001 0.000 0.298 291 G C 0.671 175.595 174.900 0.040 0.000 0.837 291 G CA 0.555 45.678 45.100 0.040 0.000 1.752 291 G HN 1.445 nan 8.290 nan 0.000 0.526 292 G N 0.806 109.624 108.800 0.031 0.000 3.396 292 G HA2 0.220 4.179 3.960 -0.001 0.000 0.570 292 G HA3 0.220 4.179 3.960 -0.001 0.000 0.570 292 G C 0.721 175.639 174.900 0.030 0.000 0.746 292 G CA -0.122 44.996 45.100 0.029 0.000 1.148 292 G HN 1.833 nan 8.290 nan 0.000 0.549 293 A N 3.390 126.223 122.820 0.021 0.000 3.196 293 A HA 0.507 4.827 4.320 -0.001 0.000 0.275 293 A C 1.581 179.180 177.584 0.024 0.000 2.036 293 A CA 1.317 53.363 52.037 0.016 0.000 1.503 293 A CB -1.000 18.007 19.000 0.010 0.000 0.918 293 A HN 2.356 nan 8.150 nan 0.000 0.599 294 T N -1.364 113.210 114.554 0.033 0.000 2.802 294 T HA 0.175 4.525 4.350 -0.001 0.000 0.305 294 T C 1.268 175.982 174.700 0.024 0.000 1.053 294 T CA -0.151 61.971 62.100 0.036 0.000 1.058 294 T CB 0.644 69.547 68.868 0.058 0.000 0.988 294 T HN 0.518 nan 8.240 nan 0.000 0.539 295 K N 1.547 121.960 120.400 0.021 0.000 2.034 295 K HA -0.210 4.109 4.320 -0.001 0.000 0.214 295 K C 2.120 178.711 176.600 -0.014 0.000 1.051 295 K CA 2.153 58.445 56.287 0.008 0.000 0.931 295 K CB -0.502 32.002 32.500 0.007 0.000 0.715 295 K HN 0.715 nan 8.250 nan 0.000 0.446 296 E N 0.590 120.783 120.200 -0.012 0.000 2.031 296 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 296 E C 2.148 178.626 176.600 -0.204 0.000 0.994 296 E CA 1.054 57.404 56.400 -0.083 0.000 0.800 296 E CB -0.218 29.492 29.700 0.017 0.000 0.752 296 E HN 0.217 nan 8.360 nan 0.000 0.447 297 R N 0.421 120.861 120.500 -0.100 0.000 2.117 297 R HA -0.167 4.172 4.340 -0.001 0.000 0.243 297 R C 2.071 178.286 176.300 -0.142 0.000 1.143 297 R CA 1.441 57.466 56.100 -0.125 0.000 0.968 297 R CB -0.258 30.063 30.300 0.035 0.000 0.863 297 R HN 0.103 nan 8.270 nan 0.000 0.444 298 V N -0.148 119.729 119.914 -0.061 0.000 2.358 298 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 298 V C 2.165 178.299 176.094 0.066 0.000 1.047 298 V CA 2.225 64.522 62.300 -0.005 0.000 1.035 298 V CB -0.686 31.187 31.823 0.083 0.000 0.658 298 V HN 0.425 nan 8.190 nan 0.000 0.452 299 T N -0.076 114.484 114.554 0.009 0.000 2.555 299 T HA -0.219 4.130 4.350 -0.001 0.000 0.264 299 T C 1.906 176.559 174.700 -0.079 0.000 1.083 299 T CA 1.793 63.892 62.100 -0.001 0.000 1.179 299 T CB -0.373 68.430 68.868 -0.109 0.000 0.863 299 T HN 0.468 nan 8.240 nan 0.000 0.412 300 E N 1.140 121.153 120.200 -0.313 0.000 2.147 300 E HA -0.182 4.167 4.350 -0.001 0.000 0.199 300 E C 2.460 178.897 176.600 -0.271 0.000 1.005 300 E CA 1.248 57.399 56.400 -0.416 0.000 0.810 300 E CB -0.559 28.600 29.700 -0.902 0.000 0.736 300 E HN 0.537 nan 8.360 nan 0.000 0.460 301 A N 0.549 123.232 122.820 -0.228 0.000 1.883 301 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 301 A C 2.078 179.526 177.584 -0.226 0.000 1.186 301 A CA 1.351 53.248 52.037 -0.233 0.000 0.624 301 A CB -0.807 18.040 19.000 -0.254 0.000 0.822 301 A HN 0.165 nan 8.150 nan 0.000 0.444 302 F N 0.160 120.021 119.950 -0.149 0.000 2.084 302 F HA -0.102 4.424 4.527 -0.001 0.000 0.296 302 F C 2.367 178.091 175.800 -0.128 0.000 1.111 302 F CA 1.763 59.694 58.000 -0.115 0.000 1.224 302 F CB -0.233 38.709 39.000 -0.097 0.000 0.991 302 F HN 0.055 nan 8.300 nan 0.000 0.471 303 K N 0.231 120.669 120.400 0.063 0.000 2.144 303 K HA -0.242 4.077 4.320 -0.001 0.000 0.209 303 K C 1.970 178.525 176.600 -0.076 0.000 1.047 303 K CA 1.854 58.124 56.287 -0.029 0.000 0.927 303 K CB -0.648 31.799 32.500 -0.089 0.000 0.716 303 K HN 0.367 nan 8.250 nan 0.000 0.454 304 I N 0.181 120.659 120.570 -0.154 0.000 2.296 304 I HA -0.182 3.987 4.170 -0.001 0.000 0.242 304 I C 2.300 178.272 176.117 -0.240 0.000 1.087 304 I CA 0.651 61.788 61.300 -0.271 0.000 1.393 304 I CB -0.260 37.452 38.000 -0.480 0.000 1.093 304 I HN 0.025 nan 8.210 nan 0.000 0.421 305 I N 1.069 121.530 120.570 -0.182 0.000 2.248 305 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 305 I C 2.092 178.221 176.117 0.020 0.000 1.107 305 I CA 1.610 62.883 61.300 -0.043 0.000 1.373 305 I CB -0.241 37.723 38.000 -0.059 0.000 1.055 305 I HN 0.244 nan 8.210 nan 0.000 0.418 306 L N 0.435 121.673 121.223 0.025 0.000 2.591 306 L HA 0.005 4.344 4.340 -0.001 0.000 0.228 306 L C 2.198 179.085 176.870 0.027 0.000 1.133 306 L CA 0.224 55.092 54.840 0.047 0.000 0.880 306 L CB -0.303 41.801 42.059 0.074 0.000 1.033 306 L HN 0.283 nan 8.230 nan 0.000 0.450 307 S N -2.773 112.933 115.700 0.009 0.000 2.607 307 S HA -0.035 4.434 4.470 -0.001 0.000 0.224 307 S C 0.607 175.228 174.600 0.035 0.000 0.969 307 S CA -0.170 58.036 58.200 0.012 0.000 0.927 307 S CB -0.212 62.984 63.200 -0.008 0.000 0.772 307 S HN 0.253 nan 8.310 nan 0.000 0.533 308 D N 1.401 121.831 120.400 0.050 0.000 2.274 308 D HA 0.333 4.972 4.640 -0.001 0.000 0.239 308 D C -0.093 176.235 176.300 0.047 0.000 1.104 308 D CA -0.419 53.618 54.000 0.061 0.000 0.840 308 D CB 1.460 42.311 40.800 0.086 0.000 1.100 308 D HN -0.094 nan 8.370 nan 0.000 0.477 309 D N 2.166 122.589 120.400 0.039 0.000 2.219 309 D HA -0.091 4.548 4.640 -0.001 0.000 0.205 309 D C 1.481 177.801 176.300 0.032 0.000 0.970 309 D CA 0.990 55.009 54.000 0.032 0.000 0.851 309 D CB 0.314 41.130 40.800 0.026 0.000 0.943 309 D HN 0.433 nan 8.370 nan 0.000 0.488 310 K N 0.114 120.536 120.400 0.036 0.000 2.360 310 K HA -0.020 4.299 4.320 -0.001 0.000 0.201 310 K C 0.302 176.923 176.600 0.036 0.000 1.046 310 K CA 0.260 56.568 56.287 0.034 0.000 0.945 310 K CB 0.139 32.661 32.500 0.036 0.000 0.750 310 K HN 0.053 nan 8.250 nan 0.000 0.464 311 V N 2.362 122.301 119.914 0.042 0.000 2.655 311 V HA -0.034 4.086 4.120 -0.001 0.000 0.300 311 V C 0.926 177.043 176.094 0.038 0.000 1.044 311 V CA 0.603 62.929 62.300 0.043 0.000 1.095 311 V CB 0.976 32.831 31.823 0.052 0.000 0.952 311 V HN 0.238 nan 8.190 nan 0.000 0.485 312 K N 2.576 122.997 120.400 0.036 0.000 2.589 312 K HA 0.619 4.938 4.320 -0.001 0.000 0.198 312 K C -0.263 176.357 176.600 0.032 0.000 1.114 312 K CA 0.203 56.509 56.287 0.031 0.000 1.070 312 K CB 1.434 33.949 32.500 0.026 0.000 0.860 312 K HN 0.793 nan 8.250 nan 0.000 0.536 313 A N 0.308 123.152 122.820 0.040 0.000 2.586 313 A HA 0.473 4.792 4.320 -0.001 0.000 0.298 313 A C -1.744 175.871 177.584 0.051 0.000 1.013 313 A CA -0.582 51.480 52.037 0.042 0.000 0.707 313 A CB 1.266 20.285 19.000 0.031 0.000 1.276 313 A HN -0.076 nan 8.150 nan 0.000 0.414 314 V N 1.717 121.671 119.914 0.066 0.000 2.638 314 V HA 0.612 4.731 4.120 -0.001 0.000 0.306 314 V C -1.027 175.090 176.094 0.038 0.000 1.052 314 V CA -0.479 61.857 62.300 0.060 0.000 0.885 314 V CB 1.630 33.530 31.823 0.128 0.000 0.999 314 V HN 1.078 nan 8.190 nan 0.000 0.424 315 L N 7.121 128.342 121.223 -0.003 0.000 2.277 315 L HA 0.640 4.979 4.340 -0.001 0.000 0.284 315 L C -0.365 176.479 176.870 -0.043 0.000 1.028 315 L CA 0.205 55.037 54.840 -0.013 0.000 0.835 315 L CB 1.316 43.365 42.059 -0.017 0.000 1.215 315 L HN 0.423 nan 8.230 nan 0.000 0.425 316 V N 4.885 124.782 119.914 -0.028 0.000 2.743 316 V HA 0.540 4.659 4.120 -0.001 0.000 0.301 316 V C -0.133 175.944 176.094 -0.029 0.000 1.057 316 V CA -0.551 61.719 62.300 -0.050 0.000 1.006 316 V CB 1.662 33.474 31.823 -0.019 0.000 1.024 316 V HN 0.883 nan 8.190 nan 0.000 0.473 317 N N 3.511 122.193 118.700 -0.030 0.000 2.699 317 N HA 0.296 5.035 4.740 -0.001 0.000 0.271 317 N C -1.703 173.817 175.510 0.017 0.000 1.216 317 N CA -0.375 52.673 53.050 -0.003 0.000 0.844 317 N CB 0.700 39.188 38.487 0.001 0.000 1.462 317 N HN 0.388 nan 8.380 nan 0.000 0.555 318 I N 2.858 123.445 120.570 0.028 0.000 2.378 318 I HA 0.492 4.661 4.170 -0.001 0.000 0.291 318 I C -0.791 175.398 176.117 0.119 0.000 0.992 318 I CA -0.701 60.632 61.300 0.057 0.000 1.154 318 I CB 0.870 38.887 38.000 0.027 0.000 1.315 318 I HN 0.377 nan 8.210 nan 0.000 0.448 319 F N 4.808 124.748 119.950 -0.017 0.000 2.518 319 F HA 0.698 5.225 4.527 -0.001 0.000 0.323 319 F C 0.718 176.514 175.800 -0.007 0.000 1.129 319 F CA 0.106 58.099 58.000 -0.011 0.000 0.920 319 F CB 1.497 40.491 39.000 -0.010 0.000 1.160 319 F HN 0.798 nan 8.300 nan 0.000 0.440 320 G N 3.510 112.592 108.800 0.470 0.000 2.565 320 G HA2 0.256 4.215 3.960 -0.001 0.000 0.295 320 G HA3 0.256 4.215 3.960 -0.001 0.000 0.295 320 G C 0.690 175.672 174.900 0.138 0.000 1.165 320 G CA 0.461 45.734 45.100 0.287 0.000 0.977 320 G HN 2.425 nan 8.290 nan 0.000 0.546 321 G N -1.499 107.361 108.800 0.100 0.000 2.725 321 G HA2 0.150 4.109 3.960 -0.001 0.000 0.220 321 G HA3 0.150 4.109 3.960 -0.001 0.000 0.220 321 G C 0.604 175.532 174.900 0.046 0.000 1.357 321 G CA 0.548 45.683 45.100 0.060 0.000 0.866 321 G HN 2.197 nan 8.290 nan 0.000 0.548 322 I N -0.406 120.185 120.570 0.035 0.000 3.914 322 I HA 0.527 4.696 4.170 -0.001 0.000 0.333 322 I C -0.064 176.068 176.117 0.026 0.000 1.449 322 I CA -0.222 61.095 61.300 0.029 0.000 1.135 322 I CB -0.174 37.841 38.000 0.025 0.000 1.073 322 I HN 0.359 nan 8.210 nan 0.000 0.401 323 V N 1.694 121.624 119.914 0.027 0.000 2.588 323 V HA 0.398 4.518 4.120 -0.001 0.000 0.304 323 V C 0.136 176.241 176.094 0.018 0.000 1.042 323 V CA -0.788 61.525 62.300 0.021 0.000 0.877 323 V CB 1.909 33.745 31.823 0.021 0.000 0.996 323 V HN 0.190 nan 8.190 nan 0.000 0.425 324 R N 2.215 122.723 120.500 0.013 0.000 2.457 324 R HA 0.027 4.366 4.340 -0.001 0.000 0.335 324 R C 1.034 177.336 176.300 0.003 0.000 1.003 324 R CA -0.180 55.924 56.100 0.007 0.000 1.003 324 R CB -0.126 30.177 30.300 0.005 0.000 0.950 324 R HN 0.869 nan 8.270 nan 0.000 0.428 325 C N 2.602 121.901 119.300 -0.002 0.000 2.359 325 C HA -0.183 4.276 4.460 -0.001 0.000 0.314 325 C C 1.806 176.792 174.990 -0.008 0.000 1.375 325 C CA 1.597 60.610 59.018 -0.008 0.000 1.819 325 C CB -1.554 26.171 27.740 -0.026 0.000 1.824 325 C HN 0.866 nan 8.230 nan 0.000 0.563 326 D N -0.481 119.916 120.400 -0.005 0.000 2.262 326 D HA -0.048 4.591 4.640 -0.001 0.000 0.212 326 D C 1.723 178.023 176.300 -0.000 0.000 0.964 326 D CA 0.583 54.580 54.000 -0.005 0.000 0.875 326 D CB -0.557 40.240 40.800 -0.006 0.000 0.996 326 D HN 0.391 nan 8.370 nan 0.000 0.497 327 L N 0.182 121.406 121.223 0.003 0.000 2.376 327 L HA 0.083 4.422 4.340 -0.001 0.000 0.219 327 L C 2.231 179.106 176.870 0.010 0.000 1.133 327 L CA 0.429 55.272 54.840 0.006 0.000 0.816 327 L CB -0.233 41.831 42.059 0.009 0.000 0.933 327 L HN 0.156 nan 8.230 nan 0.000 0.449 328 I N 0.010 120.586 120.570 0.010 0.000 2.193 328 I HA -0.217 3.953 4.170 -0.001 0.000 0.240 328 I C 2.805 178.933 176.117 0.019 0.000 1.084 328 I CA 1.099 62.409 61.300 0.016 0.000 1.365 328 I CB -0.323 37.685 38.000 0.014 0.000 1.064 328 I HN 0.172 nan 8.210 nan 0.000 0.410 329 A N 0.349 123.175 122.820 0.011 0.000 1.908 329 A HA -0.290 4.029 4.320 -0.001 0.000 0.218 329 A C 1.919 179.506 177.584 0.004 0.000 1.181 329 A CA 2.299 54.341 52.037 0.009 0.000 0.627 329 A CB -0.736 18.264 19.000 0.000 0.000 0.818 329 A HN 0.365 nan 8.150 nan 0.000 0.445 330 D N -0.622 119.779 120.400 0.001 0.000 2.092 330 D HA -0.080 4.559 4.640 -0.001 0.000 0.193 330 D C 2.111 178.409 176.300 -0.004 0.000 0.994 330 D CA 1.787 55.785 54.000 -0.004 0.000 0.828 330 D CB -0.486 40.313 40.800 -0.002 0.000 0.963 330 D HN 0.359 nan 8.370 nan 0.000 0.450 331 G N 0.242 109.046 108.800 0.006 0.000 2.418 331 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 331 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 331 G C 1.788 176.695 174.900 0.013 0.000 1.158 331 G CA 0.510 45.615 45.100 0.008 0.000 0.771 331 G HN 0.300 nan 8.290 nan 0.000 0.545 332 I N 0.559 121.151 120.570 0.036 0.000 2.163 332 I HA -0.198 3.971 4.170 -0.001 0.000 0.243 332 I C 2.719 178.809 176.117 -0.046 0.000 1.085 332 I CA 0.999 62.333 61.300 0.058 0.000 1.347 332 I CB -0.222 37.831 38.000 0.089 0.000 1.044 332 I HN 0.178 nan 8.210 nan 0.000 0.408 333 I N 0.582 121.128 120.570 -0.040 0.000 2.127 333 I HA -0.238 3.931 4.170 -0.001 0.000 0.241 333 I C 2.662 178.725 176.117 -0.089 0.000 1.075 333 I CA 1.801 63.061 61.300 -0.067 0.000 1.334 333 I CB -1.034 36.941 38.000 -0.042 0.000 1.040 333 I HN 0.279 nan 8.210 nan 0.000 0.405 334 G N 0.249 109.010 108.800 -0.065 0.000 2.479 334 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.220 334 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.220 334 G C 1.778 176.619 174.900 -0.098 0.000 1.115 334 G CA 0.875 45.935 45.100 -0.067 0.000 0.757 334 G HN 0.514 nan 8.290 nan 0.000 0.560 335 A N 0.146 122.889 122.820 -0.128 0.000 1.874 335 A HA 0.184 4.503 4.320 -0.001 0.000 0.214 335 A C 2.548 179.932 177.584 -0.334 0.000 1.189 335 A CA 1.440 53.361 52.037 -0.194 0.000 0.615 335 A CB -0.568 18.338 19.000 -0.157 0.000 0.830 335 A HN 0.206 nan 8.150 nan 0.000 0.443 336 V N 0.257 119.929 119.914 -0.403 0.000 2.380 336 V HA -0.284 3.835 4.120 -0.001 0.000 0.251 336 V C 2.902 178.854 176.094 -0.236 0.000 1.063 336 V CA 1.953 64.011 62.300 -0.403 0.000 1.055 336 V CB -1.372 30.268 31.823 -0.304 0.000 0.657 336 V HN 0.636 nan 8.190 nan 0.000 0.455 337 A N -0.353 122.366 122.820 -0.169 0.000 1.822 337 A HA -0.247 4.072 4.320 -0.001 0.000 0.214 337 A C 2.212 179.731 177.584 -0.109 0.000 1.245 337 A CA 1.629 53.597 52.037 -0.115 0.000 0.608 337 A CB -0.918 18.031 19.000 -0.085 0.000 0.896 337 A HN 0.499 nan 8.150 nan 0.000 0.457 338 E N -0.720 119.423 120.200 -0.096 0.000 2.233 338 E HA -0.245 4.104 4.350 -0.001 0.000 0.210 338 E C 1.851 178.400 176.600 -0.086 0.000 1.046 338 E CA 1.978 58.330 56.400 -0.080 0.000 0.844 338 E CB -0.194 29.463 29.700 -0.072 0.000 0.741 338 E HN 0.313 nan 8.360 nan 0.000 0.465 339 V N -0.726 119.116 119.914 -0.120 0.000 2.407 339 V HA 0.003 4.122 4.120 -0.001 0.000 0.245 339 V C 1.225 177.264 176.094 -0.091 0.000 1.041 339 V CA 1.158 63.393 62.300 -0.108 0.000 1.040 339 V CB -0.016 31.721 31.823 -0.142 0.000 0.671 339 V HN 0.562 nan 8.190 nan 0.000 0.455 340 G N 0.708 109.442 108.800 -0.109 0.000 2.871 340 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.262 340 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.262 340 G C -0.419 174.430 174.900 -0.085 0.000 1.126 340 G CA -0.107 44.943 45.100 -0.083 0.000 1.130 340 G HN 0.339 nan 8.290 nan 0.000 0.549 341 V N 0.995 120.837 119.914 -0.120 0.000 2.432 341 V HA 0.284 4.403 4.120 -0.001 0.000 0.275 341 V C 1.208 177.263 176.094 -0.065 0.000 1.043 341 V CA 0.259 62.496 62.300 -0.104 0.000 0.925 341 V CB 1.358 33.068 31.823 -0.188 0.000 0.985 341 V HN 0.660 nan 8.190 nan 0.000 0.466 342 N N 3.136 121.816 118.700 -0.033 0.000 2.415 342 N HA 0.031 4.771 4.740 -0.001 0.000 0.174 342 N C 0.483 175.988 175.510 -0.009 0.000 1.048 342 N CA 0.185 53.223 53.050 -0.021 0.000 0.895 342 N CB -0.132 38.347 38.487 -0.012 0.000 1.036 342 N HN 0.590 nan 8.380 nan 0.000 0.449 343 V N -1.753 118.163 119.914 0.004 0.000 3.214 343 V HA 0.489 4.608 4.120 -0.001 0.000 0.306 343 V C -2.444 173.661 176.094 0.017 0.000 1.078 343 V CA -2.149 60.161 62.300 0.016 0.000 1.077 343 V CB 0.406 32.249 31.823 0.033 0.000 1.121 343 V HN -0.107 nan 8.190 nan 0.000 0.468 344 P HA 0.406 nan 4.420 nan 0.000 0.276 344 P C -0.968 176.357 177.300 0.041 0.000 1.230 344 P CA -0.046 63.067 63.100 0.022 0.000 0.776 344 P CB 0.979 32.690 31.700 0.018 0.000 0.888 345 V N 4.512 124.452 119.914 0.043 0.000 2.495 345 V HA 0.304 4.423 4.120 -0.001 0.000 0.298 345 V C -0.049 176.075 176.094 0.050 0.000 1.031 345 V CA -0.627 61.718 62.300 0.076 0.000 0.871 345 V CB 2.215 34.100 31.823 0.105 0.000 0.988 345 V HN 0.191 nan 8.190 nan 0.000 0.432 346 V N 5.794 125.735 119.914 0.045 0.000 2.304 346 V HA 0.355 4.474 4.120 -0.001 0.000 0.278 346 V C 0.087 176.194 176.094 0.021 0.000 1.018 346 V CA -0.480 61.834 62.300 0.023 0.000 0.814 346 V CB 1.475 33.303 31.823 0.009 0.000 1.021 346 V HN 0.627 nan 8.190 nan 0.000 0.440 347 V N 5.255 125.182 119.914 0.022 0.000 2.834 347 V HA 0.596 4.715 4.120 -0.001 0.000 0.301 347 V C 0.349 176.441 176.094 -0.004 0.000 1.066 347 V CA -0.477 61.832 62.300 0.015 0.000 1.052 347 V CB 1.680 33.516 31.823 0.021 0.000 1.021 347 V HN 0.809 nan 8.190 nan 0.000 0.480 348 R N 4.042 124.535 120.500 -0.011 0.000 2.531 348 R HA 0.475 4.814 4.340 -0.001 0.000 0.293 348 R C -2.036 174.243 176.300 -0.036 0.000 1.124 348 R CA -0.351 55.734 56.100 -0.025 0.000 0.945 348 R CB 1.017 31.305 30.300 -0.020 0.000 1.195 348 R HN 0.710 nan 8.270 nan 0.000 0.433 349 L N 1.966 123.155 121.223 -0.057 0.000 2.313 349 L HA 0.672 5.011 4.340 -0.001 0.000 0.268 349 L C -0.390 176.385 176.870 -0.158 0.000 1.010 349 L CA -1.051 53.740 54.840 -0.081 0.000 0.814 349 L CB 1.871 43.895 42.059 -0.058 0.000 1.304 349 L HN 0.544 nan 8.230 nan 0.000 0.441 350 E N -0.256 119.806 120.200 -0.230 0.000 2.388 350 E HA 0.627 4.976 4.350 -0.001 0.000 0.289 350 E C -0.516 175.886 176.600 -0.331 0.000 0.944 350 E CA 0.424 56.583 56.400 -0.402 0.000 0.792 350 E CB 1.840 31.023 29.700 -0.862 0.000 1.239 350 E HN 0.775 nan 8.360 nan 0.000 0.412 351 G N 3.214 111.874 108.800 -0.234 0.000 2.204 351 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.153 351 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.153 351 G C -1.059 173.805 174.900 -0.061 0.000 1.295 351 G CA -0.520 44.515 45.100 -0.109 0.000 1.257 351 G HN 0.518 nan 8.290 nan 0.000 0.495 352 N N 1.404 120.086 118.700 -0.030 0.000 2.499 352 N HA 0.513 5.252 4.740 -0.001 0.000 0.281 352 N C 0.752 176.249 175.510 -0.022 0.000 1.098 352 N CA 0.535 53.573 53.050 -0.019 0.000 0.979 352 N CB 0.758 39.242 38.487 -0.004 0.000 1.121 352 N HN 0.728 nan 8.380 nan 0.000 0.466 353 N N 0.244 118.932 118.700 -0.021 0.000 2.765 353 N HA -0.324 4.415 4.740 -0.001 0.000 0.248 353 N C 0.657 176.150 175.510 -0.027 0.000 1.063 353 N CA 0.498 53.536 53.050 -0.019 0.000 0.862 353 N CB -0.528 37.951 38.487 -0.013 0.000 1.145 353 N HN 0.619 nan 8.380 nan 0.000 0.581 354 A N 0.643 123.439 122.820 -0.039 0.000 2.042 354 A HA -0.270 4.049 4.320 -0.001 0.000 0.222 354 A C 2.041 179.599 177.584 -0.044 0.000 1.167 354 A CA 1.688 53.694 52.037 -0.052 0.000 0.649 354 A CB -0.211 18.739 19.000 -0.083 0.000 0.809 354 A HN 0.399 nan 8.150 nan 0.000 0.457 355 E N -0.541 119.636 120.200 -0.037 0.000 2.031 355 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 355 E C 2.102 178.688 176.600 -0.024 0.000 0.994 355 E CA 1.763 58.145 56.400 -0.030 0.000 0.800 355 E CB -0.396 29.289 29.700 -0.025 0.000 0.752 355 E HN 0.766 nan 8.360 nan 0.000 0.447 356 L N -1.275 119.936 121.223 -0.020 0.000 2.270 356 L HA 0.250 4.589 4.340 -0.001 0.000 0.210 356 L C 2.056 178.917 176.870 -0.015 0.000 1.104 356 L CA 1.949 56.779 54.840 -0.016 0.000 0.804 356 L CB -0.721 41.330 42.059 -0.013 0.000 0.937 356 L HN 0.006 nan 8.230 nan 0.000 0.450 357 G N -0.028 108.762 108.800 -0.017 0.000 2.422 357 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.218 357 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.218 357 G C 1.597 176.488 174.900 -0.015 0.000 1.146 357 G CA 0.863 45.955 45.100 -0.015 0.000 0.769 357 G HN 0.643 nan 8.290 nan 0.000 0.547 358 A N 0.685 123.493 122.820 -0.019 0.000 1.877 358 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 358 A C 2.234 179.809 177.584 -0.014 0.000 1.186 358 A CA 2.130 54.156 52.037 -0.018 0.000 0.620 358 A CB -0.465 18.522 19.000 -0.023 0.000 0.822 358 A HN 0.343 nan 8.150 nan 0.000 0.443 359 K N -0.079 120.312 120.400 -0.014 0.000 1.991 359 K HA -0.221 4.098 4.320 -0.001 0.000 0.212 359 K C 2.076 178.669 176.600 -0.012 0.000 1.049 359 K CA 2.022 58.302 56.287 -0.012 0.000 0.932 359 K CB -0.318 32.175 32.500 -0.012 0.000 0.717 359 K HN 0.382 nan 8.250 nan 0.000 0.441 360 K N 0.543 120.937 120.400 -0.011 0.000 2.293 360 K HA -0.139 4.180 4.320 -0.001 0.000 0.204 360 K C 1.990 178.583 176.600 -0.012 0.000 1.045 360 K CA 1.175 57.455 56.287 -0.011 0.000 0.933 360 K CB 0.007 32.501 32.500 -0.010 0.000 0.736 360 K HN 0.215 nan 8.250 nan 0.000 0.463 361 L N -1.435 119.782 121.223 -0.011 0.000 2.298 361 L HA 0.065 4.404 4.340 -0.001 0.000 0.209 361 L C 2.276 179.139 176.870 -0.011 0.000 1.084 361 L CA 0.563 55.397 54.840 -0.010 0.000 0.816 361 L CB -0.172 41.883 42.059 -0.006 0.000 0.967 361 L HN 0.134 nan 8.230 nan 0.000 0.460 362 A N -0.307 122.507 122.820 -0.011 0.000 2.014 362 A HA -0.164 4.155 4.320 -0.001 0.000 0.218 362 A C 1.727 179.305 177.584 -0.011 0.000 1.163 362 A CA 1.555 53.586 52.037 -0.010 0.000 0.652 362 A CB -0.292 18.702 19.000 -0.010 0.000 0.808 362 A HN 0.271 nan 8.150 nan 0.000 0.449 363 D N -0.396 119.997 120.400 -0.011 0.000 2.137 363 D HA -0.094 4.545 4.640 -0.001 0.000 0.202 363 D C 2.399 178.691 176.300 -0.014 0.000 0.970 363 D CA 1.560 55.553 54.000 -0.012 0.000 0.837 363 D CB -0.238 40.555 40.800 -0.011 0.000 0.981 363 D HN 0.470 nan 8.370 nan 0.000 0.475 364 S N 0.226 115.917 115.700 -0.015 0.000 2.421 364 S HA -0.219 4.250 4.470 -0.001 0.000 0.239 364 S C 1.854 176.442 174.600 -0.021 0.000 1.054 364 S CA 1.942 60.130 58.200 -0.019 0.000 1.035 364 S CB -0.864 62.323 63.200 -0.022 0.000 0.840 364 S HN 0.459 nan 8.310 nan 0.000 0.475 365 G N 0.542 109.331 108.800 -0.018 0.000 2.198 365 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.257 365 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.257 365 G C -0.103 174.783 174.900 -0.022 0.000 1.042 365 G CA 0.622 45.711 45.100 -0.018 0.000 0.791 365 G HN 0.643 nan 8.290 nan 0.000 0.502 366 L N -1.382 119.826 121.223 -0.025 0.000 2.293 366 L HA 0.548 4.887 4.340 -0.001 0.000 0.264 366 L C 0.450 177.305 176.870 -0.025 0.000 1.029 366 L CA -1.299 53.522 54.840 -0.031 0.000 0.897 366 L CB 0.731 42.763 42.059 -0.045 0.000 1.497 366 L HN -0.035 nan 8.230 nan 0.000 0.495 367 N N 1.645 120.329 118.700 -0.027 0.000 2.807 367 N HA 0.425 5.164 4.740 -0.001 0.000 0.259 367 N C -1.259 174.244 175.510 -0.011 0.000 1.149 367 N CA 0.197 53.237 53.050 -0.017 0.000 1.042 367 N CB -0.256 38.222 38.487 -0.014 0.000 1.367 367 N HN 0.327 nan 8.380 nan 0.000 0.516 368 I N 2.514 123.079 120.570 -0.008 0.000 2.534 368 I HA 0.338 4.507 4.170 -0.001 0.000 0.288 368 I C -0.851 175.266 176.117 0.000 0.000 1.077 368 I CA -0.854 60.446 61.300 -0.001 0.000 1.051 368 I CB 1.930 39.927 38.000 -0.005 0.000 1.234 368 I HN -0.014 nan 8.210 nan 0.000 0.425 369 I N 5.346 125.919 120.570 0.005 0.000 2.355 369 I HA 0.431 4.601 4.170 -0.001 0.000 0.288 369 I C 0.453 176.569 176.117 -0.001 0.000 0.999 369 I CA -0.374 60.926 61.300 0.001 0.000 1.163 369 I CB 1.751 39.751 38.000 0.001 0.000 1.316 369 I HN 0.568 nan 8.210 nan 0.000 0.454 370 A N 5.621 128.437 122.820 -0.006 0.000 2.350 370 A HA 0.786 5.106 4.320 -0.001 0.000 0.293 370 A C 0.409 177.985 177.584 -0.013 0.000 1.231 370 A CA -0.321 51.710 52.037 -0.010 0.000 0.883 370 A CB -0.163 18.829 19.000 -0.013 0.000 1.133 370 A HN 0.797 nan 8.150 nan 0.000 0.533 371 A N 3.228 126.039 122.820 -0.016 0.000 2.286 371 A HA 0.575 4.894 4.320 -0.001 0.000 0.286 371 A C 0.232 177.802 177.584 -0.024 0.000 1.097 371 A CA -0.559 51.467 52.037 -0.019 0.000 0.821 371 A CB 0.351 19.339 19.000 -0.021 0.000 1.076 371 A HN 0.737 nan 8.150 nan 0.000 0.490 372 K N 1.609 121.996 120.400 -0.022 0.000 2.257 372 K HA 0.486 4.805 4.320 -0.001 0.000 0.270 372 K C 0.558 177.143 176.600 -0.025 0.000 1.098 372 K CA 0.617 56.889 56.287 -0.024 0.000 0.943 372 K CB 0.551 33.040 32.500 -0.017 0.000 1.316 372 K HN 1.392 nan 8.250 nan 0.000 0.447 373 G N 1.505 110.285 108.800 -0.034 0.000 2.796 373 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.226 373 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.226 373 G C 0.279 175.167 174.900 -0.021 0.000 1.381 373 G CA -0.551 44.531 45.100 -0.029 0.000 0.867 373 G HN 0.409 nan 8.290 nan 0.000 0.552 374 L N 0.602 121.821 121.223 -0.007 0.000 1.961 374 L HA 0.035 4.374 4.340 -0.001 0.000 0.210 374 L C 3.346 180.193 176.870 -0.039 0.000 1.072 374 L CA 3.591 58.426 54.840 -0.007 0.000 0.749 374 L CB -1.294 40.779 42.059 0.022 0.000 0.889 374 L HN 1.055 nan 8.230 nan 0.000 0.432 375 T N -2.173 112.363 114.554 -0.030 0.000 2.946 375 T HA -0.180 4.169 4.350 -0.001 0.000 0.271 375 T C 1.397 176.048 174.700 -0.081 0.000 1.104 375 T CA 1.273 63.337 62.100 -0.060 0.000 1.114 375 T CB -0.455 68.424 68.868 0.018 0.000 0.867 375 T HN 0.424 nan 8.240 nan 0.000 0.513 376 D N 1.650 122.021 120.400 -0.049 0.000 2.165 376 D HA 0.155 4.794 4.640 -0.001 0.000 0.213 376 D C 2.423 178.689 176.300 -0.058 0.000 0.983 376 D CA 1.081 55.057 54.000 -0.040 0.000 0.881 376 D CB -0.632 40.155 40.800 -0.022 0.000 1.028 376 D HN 0.228 nan 8.370 nan 0.000 0.457 377 A N 0.843 123.633 122.820 -0.050 0.000 1.985 377 A HA -0.197 4.122 4.320 -0.001 0.000 0.223 377 A C 2.311 179.853 177.584 -0.069 0.000 1.189 377 A CA 2.864 54.873 52.037 -0.046 0.000 0.658 377 A CB -1.305 17.673 19.000 -0.037 0.000 0.820 377 A HN 0.388 nan 8.150 nan 0.000 0.464 378 A N -0.827 121.919 122.820 -0.122 0.000 1.834 378 A HA -0.257 4.062 4.320 -0.001 0.000 0.216 378 A C 2.086 179.578 177.584 -0.153 0.000 1.203 378 A CA 1.799 53.721 52.037 -0.192 0.000 0.621 378 A CB -0.872 17.877 19.000 -0.418 0.000 0.841 378 A HN 0.645 nan 8.150 nan 0.000 0.446 379 Q N -0.833 118.870 119.800 -0.161 0.000 2.197 379 Q HA -0.230 4.109 4.340 -0.001 0.000 0.207 379 Q C 2.314 178.307 176.000 -0.012 0.000 0.984 379 Q CA 1.498 57.277 55.803 -0.041 0.000 0.869 379 Q CB -0.244 28.500 28.738 0.012 0.000 0.906 379 Q HN 0.646 nan 8.270 nan 0.000 0.426 380 Q N -0.080 119.707 119.800 -0.023 0.000 2.084 380 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 380 Q C 2.419 178.418 176.000 -0.003 0.000 0.978 380 Q CA 1.890 57.688 55.803 -0.009 0.000 0.844 380 Q CB -0.295 28.436 28.738 -0.012 0.000 0.898 380 Q HN 0.492 nan 8.270 nan 0.000 0.426 381 V N -2.508 117.401 119.914 -0.008 0.000 2.407 381 V HA -0.093 4.026 4.120 -0.001 0.000 0.245 381 V C 2.390 178.490 176.094 0.009 0.000 1.041 381 V CA 1.046 63.347 62.300 0.002 0.000 1.040 381 V CB -1.122 30.700 31.823 -0.001 0.000 0.671 381 V HN 0.005 nan 8.190 nan 0.000 0.455 382 V N 1.396 121.315 119.914 0.008 0.000 2.392 382 V HA -0.221 3.898 4.120 -0.001 0.000 0.249 382 V C 3.092 179.203 176.094 0.028 0.000 1.059 382 V CA 2.282 64.597 62.300 0.026 0.000 1.051 382 V CB -1.436 30.415 31.823 0.047 0.000 0.658 382 V HN 0.651 nan 8.190 nan 0.000 0.455 383 A N 0.321 123.154 122.820 0.022 0.000 1.855 383 A HA -0.000 4.319 4.320 -0.001 0.000 0.215 383 A C 2.162 179.757 177.584 0.017 0.000 1.191 383 A CA 1.482 53.531 52.037 0.021 0.000 0.613 383 A CB -0.811 18.200 19.000 0.018 0.000 0.829 383 A HN 0.650 nan 8.150 nan 0.000 0.442 384 A N -0.701 122.128 122.820 0.015 0.000 2.142 384 A HA 0.437 4.756 4.320 -0.001 0.000 0.208 384 A C 0.344 177.938 177.584 0.016 0.000 1.344 384 A CA 0.749 52.794 52.037 0.014 0.000 1.045 384 A CB -0.908 18.099 19.000 0.013 0.000 0.784 384 A HN 0.362 nan 8.150 nan 0.000 0.509 385 V N 0.000 119.925 119.914 0.018 0.000 2.409 385 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 385 V CA 0.000 62.311 62.300 0.019 0.000 1.235 385 V CB 0.000 31.836 31.823 0.022 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556