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 3mo2_1_A DATA FIRST_RESID 978 DATA SEQUENCE IVSRDIARGY ERIPIPCVNA VDSEPCPSNY KYVSQNCVTS PMNIDRNITH DATA SEQUENCE LQYCVCIDDC SSSNCMCGQL SMRCWYDKDG RLLPEFNMAE PPLIFECNHA DATA SEQUENCE CSCWRNCRNR VVQNGLRARL QLYRTRDMGW GVRSLQDIPP GTFVCEYVGE DATA SEQUENCE LISDSEADVR EEDSYLFDLD XXXGEVYCID ARFYGNVSRF INHHCEPNLV DATA SEQUENCE PVRVFMAHQD LRFPRIAFFS TRLIEAGEQL GFDYGERFWD IKGKLFSCRC DATA SEQUENCE GSPKCRHS 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 978 I HA 0.000 nan 4.170 nan 0.000 0.288 978 I C 0.000 176.138 176.117 0.035 0.000 1.063 978 I CA 0.000 61.322 61.300 0.037 0.000 1.566 978 I CB 0.000 38.013 38.000 0.021 0.000 1.214 979 V N 1.175 121.118 119.914 0.048 0.000 3.649 979 V HA 0.527 4.645 4.120 -0.003 0.000 0.275 979 V C 1.012 177.110 176.094 0.007 0.000 1.281 979 V CA 0.902 63.227 62.300 0.041 0.000 1.143 979 V CB -0.016 31.855 31.823 0.079 0.000 0.892 979 V HN 1.301 nan 8.190 nan 0.000 0.441 980 S N -0.490 115.208 115.700 -0.003 0.000 2.581 980 S HA 0.246 4.714 4.470 -0.003 0.000 0.306 980 S C 0.458 175.042 174.600 -0.026 0.000 1.080 980 S CA -0.665 57.519 58.200 -0.026 0.000 0.925 980 S CB 1.129 64.296 63.200 -0.055 0.000 1.128 980 S HN 0.287 nan 8.310 nan 0.000 0.451 981 R N 2.202 122.687 120.500 -0.026 0.000 2.081 981 R HA -0.033 4.305 4.340 -0.003 0.000 0.235 981 R C -0.433 175.844 176.300 -0.038 0.000 1.131 981 R CA 1.869 57.954 56.100 -0.025 0.000 0.960 981 R CB 0.034 30.320 30.300 -0.024 0.000 0.856 981 R HN 0.618 nan 8.270 nan 0.000 0.436 982 D N -0.778 119.587 120.400 -0.058 0.000 2.591 982 D HA 0.043 4.681 4.640 -0.003 0.000 0.222 982 D C 0.722 176.939 176.300 -0.138 0.000 1.360 982 D CA -0.412 53.536 54.000 -0.086 0.000 0.967 982 D CB 1.152 41.907 40.800 -0.075 0.000 1.456 982 D HN 0.204 nan 8.370 nan 0.000 0.588 983 I N 0.836 121.301 120.570 -0.175 0.000 2.916 983 I HA 0.132 4.300 4.170 -0.003 0.000 0.267 983 I C 1.293 177.052 176.117 -0.597 0.000 1.263 983 I CA 0.781 61.940 61.300 -0.234 0.000 1.471 983 I CB 0.073 38.023 38.000 -0.083 0.000 1.089 983 I HN 0.246 nan 8.210 nan 0.000 0.468 984 A N 1.221 123.644 122.820 -0.661 0.000 2.238 984 A HA 0.214 4.532 4.320 -0.003 0.000 0.210 984 A C 1.463 178.926 177.584 -0.202 0.000 1.179 984 A CA -0.241 51.287 52.037 -0.848 0.000 0.827 984 A CB -0.312 18.389 19.000 -0.498 0.000 0.856 984 A HN 0.516 nan 8.150 nan 0.000 0.488 985 R N -1.820 118.604 120.500 -0.128 0.000 3.516 985 R HA -0.233 4.105 4.340 -0.003 0.000 0.271 985 R C 0.956 177.291 176.300 0.060 0.000 1.098 985 R CA 0.519 56.623 56.100 0.006 0.000 0.732 985 R CB -2.539 27.799 30.300 0.063 0.000 1.152 985 R HN 1.557 nan 8.270 nan 0.000 0.455 986 G N -1.686 107.116 108.800 0.003 0.000 2.132 986 G HA2 -0.365 3.593 3.960 -0.003 0.000 0.234 986 G HA3 -0.365 3.593 3.960 -0.003 0.000 0.234 986 G C 0.263 175.109 174.900 -0.089 0.000 0.989 986 G CA 0.383 45.453 45.100 -0.050 0.000 0.676 986 G HN 0.448 nan 8.290 nan 0.000 0.522 987 Y N 0.666 120.943 120.300 -0.039 0.000 2.490 987 Y HA 0.237 4.785 4.550 -0.003 0.000 0.285 987 Y C 1.822 177.742 175.900 0.033 0.000 1.117 987 Y CA 1.004 59.111 58.100 0.012 0.000 1.262 987 Y CB 0.359 38.855 38.460 0.060 0.000 1.043 987 Y HN 0.283 nan 8.280 nan 0.000 0.553 988 E N -0.080 120.208 120.200 0.147 0.000 2.292 988 E HA 0.190 4.538 4.350 -0.003 0.000 0.258 988 E C 0.811 177.443 176.600 0.053 0.000 1.115 988 E CA -0.358 56.109 56.400 0.112 0.000 0.929 988 E CB 0.580 30.345 29.700 0.107 0.000 1.161 988 E HN 0.218 nan 8.360 nan 0.000 0.453 989 R N 0.175 120.705 120.500 0.050 0.000 2.189 989 R HA 0.099 4.437 4.340 -0.003 0.000 0.218 989 R C 0.791 177.100 176.300 0.016 0.000 1.074 989 R CA 0.760 56.876 56.100 0.028 0.000 0.991 989 R CB -0.291 30.030 30.300 0.035 0.000 0.883 989 R HN 0.435 nan 8.270 nan 0.000 0.457 990 I N -2.523 118.058 120.570 0.019 0.000 2.656 990 I HA 0.491 4.659 4.170 -0.003 0.000 0.292 990 I C -2.932 173.188 176.117 0.004 0.000 1.144 990 I CA -3.211 58.094 61.300 0.008 0.000 1.038 990 I CB 2.370 40.376 38.000 0.010 0.000 1.244 990 I HN -0.336 nan 8.210 nan 0.000 0.420 991 P HA 0.253 nan 4.420 nan 0.000 0.270 991 P C -0.737 176.555 177.300 -0.014 0.000 1.221 991 P CA 0.115 63.202 63.100 -0.021 0.000 0.788 991 P CB 0.517 32.203 31.700 -0.023 0.000 0.904 992 I N 1.580 122.133 120.570 -0.029 0.000 2.641 992 I HA 0.242 4.410 4.170 -0.003 0.000 0.275 992 I C -2.480 173.623 176.117 -0.023 0.000 1.129 992 I CA -2.336 58.960 61.300 -0.008 0.000 1.094 992 I CB 1.818 39.827 38.000 0.016 0.000 1.232 992 I HN 0.113 nan 8.210 nan 0.000 0.503 993 P HA 0.048 nan 4.420 nan 0.000 0.271 993 P C -0.722 176.579 177.300 0.003 0.000 1.233 993 P CA -0.298 62.797 63.100 -0.008 0.000 0.789 993 P CB 0.815 32.517 31.700 0.004 0.000 0.951 994 C N 2.842 122.143 119.300 0.001 0.000 2.431 994 C HA 0.723 5.181 4.460 -0.003 0.000 0.321 994 C C -0.657 174.386 174.990 0.089 0.000 1.202 994 C CA -0.332 58.700 59.018 0.022 0.000 1.398 994 C CB -0.262 27.427 27.740 -0.087 0.000 2.047 994 C HN 0.501 nan 8.230 nan 0.000 0.465 995 V N 4.264 124.280 119.914 0.170 0.000 2.823 995 V HA 0.718 4.836 4.120 -0.003 0.000 0.312 995 V C -0.971 175.260 176.094 0.229 0.000 1.072 995 V CA -0.466 61.932 62.300 0.164 0.000 0.937 995 V CB 2.026 33.917 31.823 0.113 0.000 1.013 995 V HN 0.863 nan 8.190 nan 0.000 0.430 996 N N 2.261 121.056 118.700 0.159 0.000 2.448 996 N HA 0.724 5.462 4.740 -0.003 0.000 0.279 996 N C -0.049 175.487 175.510 0.044 0.000 1.025 996 N CA 0.198 53.304 53.050 0.093 0.000 0.898 996 N CB 2.153 40.697 38.487 0.095 0.000 1.303 996 N HN 1.110 nan 8.380 nan 0.000 0.495 997 A N 2.586 125.422 122.820 0.026 0.000 2.564 997 A HA 0.337 4.655 4.320 -0.003 0.000 0.279 997 A C 0.654 178.232 177.584 -0.011 0.000 1.232 997 A CA -0.073 51.973 52.037 0.014 0.000 0.950 997 A CB 0.231 19.246 19.000 0.025 0.000 1.138 997 A HN 0.397 nan 8.150 nan 0.000 0.526 998 V N 0.216 120.103 119.914 -0.045 0.000 3.608 998 V HA 0.116 4.234 4.120 -0.003 0.000 0.203 998 V C 1.057 177.114 176.094 -0.062 0.000 1.154 998 V CA 0.932 63.192 62.300 -0.067 0.000 1.386 998 V CB -0.280 31.468 31.823 -0.125 0.000 1.486 998 V HN 0.657 nan 8.190 nan 0.000 0.491 999 D N 0.247 120.594 120.400 -0.089 0.000 2.430 999 D HA 0.178 4.816 4.640 -0.003 0.000 0.285 999 D C 0.507 176.789 176.300 -0.030 0.000 1.210 999 D CA 0.455 54.420 54.000 -0.059 0.000 1.080 999 D CB 0.068 40.825 40.800 -0.073 0.000 1.134 999 D HN 0.349 nan 8.370 nan 0.000 0.562 1000 S N -2.601 113.094 115.700 -0.008 0.000 2.651 1000 S HA 0.194 4.662 4.470 -0.003 0.000 0.246 1000 S C 0.111 174.740 174.600 0.048 0.000 1.039 1000 S CA -0.687 57.525 58.200 0.020 0.000 1.013 1000 S CB -0.573 62.638 63.200 0.018 0.000 0.861 1000 S HN 0.464 nan 8.310 nan 0.000 0.485 1001 E N 2.770 123.004 120.200 0.057 0.000 2.360 1001 E HA 0.393 4.741 4.350 -0.003 0.000 0.269 1001 E C -2.467 174.263 176.600 0.216 0.000 1.022 1001 E CA -1.503 54.974 56.400 0.129 0.000 0.887 1001 E CB 0.330 30.114 29.700 0.141 0.000 0.990 1001 E HN 0.173 nan 8.360 nan 0.000 0.426 1002 P HA 0.030 nan 4.420 nan 0.000 0.282 1002 P C -0.599 176.821 177.300 0.200 0.000 1.286 1002 P CA -0.636 62.560 63.100 0.160 0.000 0.777 1002 P CB 0.469 32.224 31.700 0.091 0.000 1.184 1003 C N 0.858 120.181 119.300 0.038 0.000 2.652 1003 C HA 0.312 4.770 4.460 -0.003 0.000 0.412 1003 C C -2.073 172.773 174.990 -0.240 0.000 1.294 1003 C CA -1.394 57.501 59.018 -0.205 0.000 2.127 1003 C CB -1.139 26.500 27.740 -0.169 0.000 2.691 1003 C HN 0.431 nan 8.230 nan 0.000 0.615 1004 P HA 0.091 nan 4.420 nan 0.000 0.265 1004 P C -0.109 177.217 177.300 0.044 0.000 1.187 1004 P CA 0.650 63.638 63.100 -0.187 0.000 0.766 1004 P CB 0.545 32.083 31.700 -0.270 0.000 0.820 1005 S N -0.080 115.667 115.700 0.078 0.000 3.067 1005 S HA 0.031 4.499 4.470 -0.003 0.000 0.253 1005 S C 0.434 175.026 174.600 -0.013 0.000 0.942 1005 S CA -0.552 57.637 58.200 -0.019 0.000 1.197 1005 S CB -0.797 62.378 63.200 -0.042 0.000 1.143 1005 S HN 0.459 nan 8.310 nan 0.000 0.638 1006 N N 1.741 120.507 118.700 0.109 0.000 2.455 1006 N HA 0.217 4.955 4.740 -0.003 0.000 0.258 1006 N C -0.282 175.291 175.510 0.104 0.000 1.158 1006 N CA -0.364 52.733 53.050 0.077 0.000 0.893 1006 N CB -0.589 37.946 38.487 0.081 0.000 1.173 1006 N HN 0.792 nan 8.380 nan 0.000 0.503 1007 Y N -2.747 117.487 120.300 -0.110 0.000 2.702 1007 Y HA 0.562 5.111 4.550 -0.003 0.000 0.336 1007 Y C -1.522 174.300 175.900 -0.129 0.000 1.203 1007 Y CA -1.535 56.454 58.100 -0.185 0.000 1.072 1007 Y CB 0.637 38.922 38.460 -0.291 0.000 1.327 1007 Y HN -0.142 nan 8.280 nan 0.000 0.456 1008 K N 2.141 122.342 120.400 -0.332 0.000 2.240 1008 K HA 0.358 4.676 4.320 -0.003 0.000 0.271 1008 K C -1.955 174.591 176.600 -0.091 0.000 1.018 1008 K CA -0.637 55.488 56.287 -0.270 0.000 0.874 1008 K CB 0.503 32.947 32.500 -0.092 0.000 1.098 1008 K HN 0.741 nan 8.250 nan 0.000 0.458 1009 Y N 4.749 124.900 120.300 -0.248 0.000 2.335 1009 Y HA 0.409 4.957 4.550 -0.003 0.000 0.331 1009 Y C -0.435 175.423 175.900 -0.069 0.000 1.094 1009 Y CA -0.086 58.006 58.100 -0.012 0.000 1.253 1009 Y CB 0.746 39.195 38.460 -0.017 0.000 1.203 1009 Y HN 0.372 nan 8.280 nan 0.000 0.508 1010 V N 2.147 121.928 119.914 -0.223 0.000 2.888 1010 V HA 0.388 4.506 4.120 -0.003 0.000 0.309 1010 V C 0.037 176.015 176.094 -0.194 0.000 1.114 1010 V CA -0.130 62.085 62.300 -0.141 0.000 0.940 1010 V CB 1.381 33.136 31.823 -0.114 0.000 1.021 1010 V HN 0.826 nan 8.190 nan 0.000 0.426 1011 S N 1.486 117.183 115.700 -0.005 0.000 2.501 1011 S HA 0.234 4.702 4.470 -0.003 0.000 0.220 1011 S C 0.575 175.178 174.600 0.006 0.000 0.997 1011 S CA -0.012 58.240 58.200 0.087 0.000 0.919 1011 S CB -0.115 63.227 63.200 0.235 0.000 0.778 1011 S HN 0.829 nan 8.310 nan 0.000 0.523 1012 Q N 1.592 121.371 119.800 -0.034 0.000 2.394 1012 Q HA 0.448 4.786 4.340 -0.003 0.000 0.273 1012 Q C -1.125 174.829 176.000 -0.078 0.000 1.089 1012 Q CA -0.690 55.088 55.803 -0.042 0.000 0.812 1012 Q CB 1.274 30.003 28.738 -0.015 0.000 1.353 1012 Q HN 0.222 nan 8.270 nan 0.000 0.438 1013 N N 0.800 119.456 118.700 -0.074 0.000 2.407 1013 N HA 0.078 4.816 4.740 -0.003 0.000 0.250 1013 N C 0.070 175.519 175.510 -0.100 0.000 1.236 1013 N CA 0.315 53.316 53.050 -0.080 0.000 0.879 1013 N CB 0.418 38.871 38.487 -0.056 0.000 1.088 1013 N HN 0.647 nan 8.380 nan 0.000 0.450 1014 C N -0.390 118.833 119.300 -0.128 0.000 2.848 1014 C HA 0.883 5.341 4.460 -0.003 0.000 0.317 1014 C C -0.034 174.849 174.990 -0.179 0.000 1.260 1014 C CA -0.971 57.938 59.018 -0.182 0.000 1.656 1014 C CB 0.861 28.430 27.740 -0.284 0.000 2.174 1014 C HN 0.511 nan 8.230 nan 0.000 0.479 1015 V N -0.523 119.277 119.914 -0.190 0.000 2.823 1015 V HA 0.846 4.964 4.120 -0.003 0.000 0.312 1015 V C 0.279 176.277 176.094 -0.160 0.000 1.072 1015 V CA 0.218 62.430 62.300 -0.147 0.000 0.937 1015 V CB 1.408 33.151 31.823 -0.133 0.000 1.013 1015 V HN 1.211 nan 8.190 nan 0.000 0.430 1016 T N -0.764 113.727 114.554 -0.104 0.000 3.269 1016 T HA 0.632 4.980 4.350 -0.003 0.000 0.269 1016 T C 0.292 174.968 174.700 -0.042 0.000 0.993 1016 T CA 0.321 62.370 62.100 -0.084 0.000 0.909 1016 T CB -0.946 67.901 68.868 -0.035 0.000 1.115 1016 T HN 1.811 nan 8.240 nan 0.000 0.543 1017 S N -0.647 115.026 115.700 -0.044 0.000 2.660 1017 S HA 0.590 5.058 4.470 -0.003 0.000 0.264 1017 S C -3.398 171.183 174.600 -0.032 0.000 1.131 1017 S CA -1.263 56.924 58.200 -0.023 0.000 0.846 1017 S CB -0.150 63.054 63.200 0.006 0.000 1.151 1017 S HN 0.105 nan 8.310 nan 0.000 0.486 1018 P HA 0.609 nan 4.420 nan 0.000 0.271 1018 P C -1.193 176.090 177.300 -0.029 0.000 1.216 1018 P CA -0.084 63.001 63.100 -0.024 0.000 0.776 1018 P CB 0.231 31.928 31.700 -0.004 0.000 0.881 1019 M N 2.954 122.510 119.600 -0.073 0.000 2.164 1019 M HA 0.237 4.715 4.480 -0.003 0.000 0.260 1019 M C -0.846 175.363 176.300 -0.152 0.000 0.974 1019 M CA -0.664 54.559 55.300 -0.129 0.000 1.020 1019 M CB 0.761 33.215 32.600 -0.244 0.000 1.903 1019 M HN 0.032 nan 8.290 nan 0.000 0.469 1020 N N 4.690 123.348 118.700 -0.071 0.000 3.178 1020 N HA 0.296 5.034 4.740 -0.003 0.000 0.300 1020 N C -0.997 174.482 175.510 -0.052 0.000 1.242 1020 N CA 0.119 53.144 53.050 -0.041 0.000 1.192 1020 N CB -0.291 38.212 38.487 0.027 0.000 1.463 1020 N HN 0.711 nan 8.380 nan 0.000 0.539 1021 I N 0.179 120.630 120.570 -0.198 0.000 2.529 1021 I HA 0.001 4.168 4.170 -0.003 0.000 0.284 1021 I C 0.574 176.628 176.117 -0.105 0.000 1.082 1021 I CA -0.429 60.728 61.300 -0.238 0.000 1.406 1021 I CB 0.519 38.220 38.000 -0.498 0.000 1.405 1021 I HN 0.286 nan 8.210 nan 0.000 0.548 1022 D N 6.767 127.152 120.400 -0.026 0.000 2.348 1022 D HA 0.054 4.692 4.640 -0.003 0.000 0.259 1022 D C 0.360 176.677 176.300 0.028 0.000 1.296 1022 D CA 0.164 54.185 54.000 0.036 0.000 0.931 1022 D CB 0.367 41.243 40.800 0.127 0.000 1.067 1022 D HN 0.364 nan 8.370 nan 0.000 0.503 1023 R N 2.891 123.398 120.500 0.012 0.000 2.694 1023 R HA 0.132 4.470 4.340 -0.003 0.000 0.334 1023 R C 0.265 176.581 176.300 0.028 0.000 1.143 1023 R CA -0.576 55.553 56.100 0.050 0.000 1.073 1023 R CB 0.091 30.408 30.300 0.028 0.000 1.366 1023 R HN 0.244 nan 8.270 nan 0.000 0.577 1024 N N 1.920 120.602 118.700 -0.031 0.000 2.420 1024 N HA -0.002 4.736 4.740 -0.003 0.000 0.262 1024 N C 0.932 176.398 175.510 -0.074 0.000 1.144 1024 N CA 0.156 53.110 53.050 -0.160 0.000 0.952 1024 N CB 0.842 39.001 38.487 -0.545 0.000 1.081 1024 N HN 0.262 nan 8.380 nan 0.000 0.480 1025 I N 3.076 123.632 120.570 -0.023 0.000 2.454 1025 I HA -0.248 3.920 4.170 -0.003 0.000 0.254 1025 I C 1.737 177.855 176.117 0.001 0.000 1.156 1025 I CA 1.259 62.566 61.300 0.012 0.000 1.433 1025 I CB 0.070 38.091 38.000 0.035 0.000 1.082 1025 I HN 0.644 nan 8.210 nan 0.000 0.432 1026 T N -3.892 110.647 114.554 -0.025 0.000 3.085 1026 T HA -0.102 4.246 4.350 -0.003 0.000 0.263 1026 T C 1.450 176.260 174.700 0.184 0.000 1.127 1026 T CA 0.864 62.996 62.100 0.053 0.000 1.103 1026 T CB -0.672 68.216 68.868 0.033 0.000 0.921 1026 T HN 0.533 nan 8.240 nan 0.000 0.510 1027 H N -0.156 118.946 119.070 0.053 0.000 2.551 1027 H HA 0.380 4.934 4.556 -0.003 0.000 0.266 1027 H C 0.339 175.700 175.328 0.054 0.000 0.964 1027 H CA -0.610 55.466 56.048 0.047 0.000 1.180 1027 H CB 0.204 29.993 29.762 0.044 0.000 1.408 1027 H HN 0.281 nan 8.280 nan 0.000 0.563 1028 L N 2.138 123.473 121.223 0.188 0.000 2.416 1028 L HA 0.037 4.375 4.340 -0.003 0.000 0.272 1028 L C 0.177 177.143 176.870 0.161 0.000 1.161 1028 L CA 0.191 55.120 54.840 0.150 0.000 0.845 1028 L CB 0.889 43.004 42.059 0.093 0.000 1.119 1028 L HN 0.208 nan 8.230 nan 0.000 0.464 1029 Q N 2.753 122.594 119.800 0.069 0.000 2.243 1029 Q HA 0.429 4.767 4.340 -0.003 0.000 0.252 1029 Q C -1.342 174.672 176.000 0.024 0.000 0.909 1029 Q CA -0.382 55.384 55.803 -0.061 0.000 0.922 1029 Q CB 1.790 30.434 28.738 -0.156 0.000 1.215 1029 Q HN 0.482 nan 8.270 nan 0.000 0.427 1030 Y N -1.434 118.845 120.300 -0.035 0.000 2.715 1030 Y HA 0.715 5.263 4.550 -0.003 0.000 0.331 1030 Y C -0.707 175.183 175.900 -0.017 0.000 1.197 1030 Y CA -1.708 56.379 58.100 -0.022 0.000 1.079 1030 Y CB 0.424 38.863 38.460 -0.034 0.000 1.298 1030 Y HN 0.737 nan 8.280 nan 0.000 0.477 1031 C N 0.210 119.654 119.300 0.240 0.000 2.486 1031 C HA 0.841 5.299 4.460 -0.003 0.000 0.348 1031 C C 0.756 175.891 174.990 0.242 0.000 1.203 1031 C CA -0.096 59.004 59.018 0.138 0.000 1.911 1031 C CB 1.034 28.828 27.740 0.089 0.000 2.340 1031 C HN 1.313 nan 8.230 nan 0.000 0.511 1032 V N -1.642 118.359 119.914 0.144 0.000 3.085 1032 V HA 0.281 4.399 4.120 -0.003 0.000 0.345 1032 V C 0.594 176.747 176.094 0.097 0.000 1.397 1032 V CA -0.312 62.073 62.300 0.142 0.000 1.165 1032 V CB -1.839 30.058 31.823 0.123 0.000 1.153 1032 V HN 0.995 nan 8.190 nan 0.000 0.495 1033 C N 2.071 121.426 119.300 0.092 0.000 2.597 1033 C HA 0.183 4.640 4.460 -0.003 0.000 0.412 1033 C C 2.073 177.121 174.990 0.097 0.000 1.348 1033 C CA 0.615 59.680 59.018 0.080 0.000 1.769 1033 C CB -0.403 27.383 27.740 0.078 0.000 2.641 1033 C HN 0.822 nan 8.230 nan 0.000 0.612 1034 I N -0.235 120.382 120.570 0.078 0.000 4.018 1034 I HA 0.217 4.385 4.170 -0.003 0.000 0.337 1034 I C 0.636 176.794 176.117 0.069 0.000 1.327 1034 I CA 0.039 61.392 61.300 0.088 0.000 1.100 1034 I CB -0.370 37.670 38.000 0.066 0.000 1.025 1034 I HN 0.657 nan 8.210 nan 0.000 0.396 1035 D N 1.522 121.953 120.400 0.052 0.000 2.570 1035 D HA 0.019 4.657 4.640 -0.003 0.000 0.266 1035 D C 0.179 176.496 176.300 0.029 0.000 1.182 1035 D CA -0.124 53.887 54.000 0.020 0.000 1.088 1035 D CB -0.024 40.782 40.800 0.010 0.000 1.186 1035 D HN 0.185 nan 8.370 nan 0.000 0.618 1036 D N -1.158 119.246 120.400 0.008 0.000 2.434 1036 D HA 0.058 4.696 4.640 -0.003 0.000 0.232 1036 D C 0.166 176.495 176.300 0.047 0.000 1.166 1036 D CA -0.656 53.356 54.000 0.020 0.000 0.830 1036 D CB -1.266 39.527 40.800 -0.011 0.000 0.960 1036 D HN 0.438 nan 8.370 nan 0.000 0.497 1037 C N 0.370 119.702 119.300 0.053 0.000 4.358 1037 C HA -0.177 4.281 4.460 -0.003 0.000 0.287 1037 C C 1.768 176.779 174.990 0.035 0.000 1.414 1037 C CA 0.982 60.032 59.018 0.054 0.000 1.949 1037 C CB -3.157 24.630 27.740 0.079 0.000 1.274 1037 C HN 0.623 nan 8.230 nan 0.000 0.793 1038 S N -1.071 114.642 115.700 0.022 0.000 2.577 1038 S HA 0.318 4.785 4.470 -0.003 0.000 0.219 1038 S C 0.475 175.071 174.600 -0.007 0.000 0.962 1038 S CA 0.591 58.797 58.200 0.010 0.000 0.921 1038 S CB 0.266 63.473 63.200 0.011 0.000 0.789 1038 S HN 1.061 nan 8.310 nan 0.000 0.497 1039 S N 0.631 116.327 115.700 -0.007 0.000 2.707 1039 S HA 0.488 4.956 4.470 -0.003 0.000 0.276 1039 S C 1.005 175.587 174.600 -0.030 0.000 1.179 1039 S CA -0.086 58.105 58.200 -0.016 0.000 0.992 1039 S CB 1.433 64.628 63.200 -0.008 0.000 1.030 1039 S HN 0.173 nan 8.310 nan 0.000 0.554 1040 S N 0.782 116.461 115.700 -0.036 0.000 2.522 1040 S HA 0.001 4.469 4.470 -0.003 0.000 0.227 1040 S C 1.279 175.853 174.600 -0.044 0.000 0.986 1040 S CA 0.919 59.090 58.200 -0.049 0.000 0.929 1040 S CB -0.922 62.249 63.200 -0.047 0.000 0.769 1040 S HN 0.744 nan 8.310 nan 0.000 0.529 1041 N N 0.914 119.597 118.700 -0.030 0.000 2.300 1041 N HA 0.038 4.776 4.740 -0.003 0.000 0.179 1041 N C 0.699 176.192 175.510 -0.027 0.000 1.016 1041 N CA 0.467 53.501 53.050 -0.027 0.000 0.876 1041 N CB -0.752 37.726 38.487 -0.015 0.000 0.979 1041 N HN 0.378 nan 8.380 nan 0.000 0.432 1042 C N 1.696 120.985 119.300 -0.018 0.000 2.106 1042 C HA -0.102 4.356 4.460 -0.003 0.000 0.402 1042 C C 2.205 177.179 174.990 -0.028 0.000 1.548 1042 C CA -0.294 58.719 59.018 -0.008 0.000 1.432 1042 C CB -1.184 26.559 27.740 0.005 0.000 2.584 1042 C HN 0.421 nan 8.230 nan 0.000 0.604 1043 M N 5.677 125.256 119.600 -0.035 0.000 2.108 1043 M HA -0.073 4.405 4.480 -0.003 0.000 0.261 1043 M C 2.039 178.301 176.300 -0.065 0.000 1.066 1043 M CA 2.476 57.732 55.300 -0.072 0.000 1.107 1043 M CB -0.815 31.717 32.600 -0.113 0.000 1.356 1043 M HN 0.820 nan 8.290 nan 0.000 0.406 1044 C N 0.124 119.417 119.300 -0.012 0.000 2.422 1044 C HA -0.003 4.455 4.460 -0.003 0.000 0.279 1044 C C 2.714 177.732 174.990 0.046 0.000 1.305 1044 C CA 0.814 59.854 59.018 0.036 0.000 1.757 1044 C CB -2.221 25.581 27.740 0.103 0.000 1.962 1044 C HN 0.795 nan 8.230 nan 0.000 0.499 1045 G N -0.716 108.087 108.800 0.006 0.000 2.430 1045 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.216 1045 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.216 1045 G C 1.568 176.434 174.900 -0.056 0.000 1.146 1045 G CA 0.553 45.633 45.100 -0.034 0.000 0.793 1045 G HN 0.473 nan 8.290 nan 0.000 0.537 1046 Q N 0.228 119.990 119.800 -0.064 0.000 2.124 1046 Q HA 0.083 4.421 4.340 -0.003 0.000 0.202 1046 Q C 2.513 178.472 176.000 -0.068 0.000 0.977 1046 Q CA 0.978 56.737 55.803 -0.074 0.000 0.850 1046 Q CB -0.405 28.283 28.738 -0.084 0.000 0.901 1046 Q HN 0.512 nan 8.270 nan 0.000 0.429 1047 L N -0.613 120.547 121.223 -0.106 0.000 2.201 1047 L HA -0.096 4.242 4.340 -0.003 0.000 0.212 1047 L C 1.576 178.470 176.870 0.040 0.000 1.105 1047 L CA 1.086 55.798 54.840 -0.212 0.000 0.775 1047 L CB -0.171 41.543 42.059 -0.575 0.000 0.913 1047 L HN 0.030 nan 8.230 nan 0.000 0.440 1048 S N -0.822 114.992 115.700 0.191 0.000 2.634 1048 S HA 0.128 4.596 4.470 -0.003 0.000 0.221 1048 S C 1.141 175.941 174.600 0.333 0.000 0.952 1048 S CA 0.024 58.447 58.200 0.372 0.000 0.930 1048 S CB 0.468 63.877 63.200 0.349 0.000 0.780 1048 S HN 0.303 nan 8.310 nan 0.000 0.498 1049 M N -0.777 118.919 119.600 0.159 0.000 2.906 1049 M HA -0.214 4.264 4.480 -0.003 0.000 0.181 1049 M C 0.247 176.495 176.300 -0.087 0.000 0.645 1049 M CA 1.904 57.269 55.300 0.109 0.000 0.691 1049 M CB -1.098 31.692 32.600 0.316 0.000 2.494 1049 M HN 0.722 nan 8.290 nan 0.000 0.276 1050 R N -0.997 119.345 120.500 -0.263 0.000 2.824 1050 R HA 0.503 4.841 4.340 -0.003 0.000 0.267 1050 R C -0.704 175.184 176.300 -0.685 0.000 1.035 1050 R CA -0.313 55.493 56.100 -0.491 0.000 0.887 1050 R CB 1.019 30.926 30.300 -0.655 0.000 1.262 1050 R HN 0.301 nan 8.270 nan 0.000 0.487 1051 C N 2.183 121.223 119.300 -0.433 0.000 2.633 1051 C HA 0.252 4.710 4.460 -0.003 0.000 0.415 1051 C C 0.338 175.022 174.990 -0.511 0.000 1.393 1051 C CA -0.176 58.641 59.018 -0.335 0.000 1.700 1051 C CB -0.932 26.723 27.740 -0.142 0.000 2.541 1051 C HN 0.847 nan 8.230 nan 0.000 0.603 1052 W N 3.102 124.223 121.300 -0.298 0.000 3.220 1052 W HA 0.284 4.942 4.660 -0.004 0.000 0.328 1052 W C 0.174 176.515 176.519 -0.296 0.000 1.205 1052 W CA -0.530 56.641 57.345 -0.290 0.000 1.773 1052 W CB -0.246 29.001 29.460 -0.354 0.000 1.086 1052 W HN 0.603 nan 8.180 nan 0.000 0.622 1053 Y N 2.207 122.553 120.300 0.076 0.000 2.301 1053 Y HA 0.219 4.767 4.550 -0.003 0.000 0.325 1053 Y C 0.870 176.790 175.900 0.033 0.000 1.203 1053 Y CA -1.743 56.379 58.100 0.037 0.000 1.255 1053 Y CB 0.164 38.646 38.460 0.038 0.000 1.232 1053 Y HN -0.068 nan 8.280 nan 0.000 0.501 1054 D N 0.330 120.861 120.400 0.218 0.000 2.539 1054 D HA 0.315 4.952 4.640 -0.003 0.000 0.276 1054 D C 1.211 177.574 176.300 0.105 0.000 1.206 1054 D CA -0.173 53.903 54.000 0.127 0.000 1.081 1054 D CB 0.335 41.196 40.800 0.103 0.000 1.142 1054 D HN 0.410 nan 8.370 nan 0.000 0.595 1055 K N -0.342 120.100 120.400 0.070 0.000 2.152 1055 K HA -0.141 4.177 4.320 -0.003 0.000 0.206 1055 K C 1.422 178.050 176.600 0.046 0.000 1.048 1055 K CA 2.118 58.436 56.287 0.051 0.000 0.933 1055 K CB -1.148 31.373 32.500 0.036 0.000 0.721 1055 K HN 0.595 nan 8.250 nan 0.000 0.447 1056 D N -1.634 118.798 120.400 0.053 0.000 2.348 1056 D HA 0.116 4.754 4.640 -0.003 0.000 0.211 1056 D C 1.131 177.455 176.300 0.041 0.000 0.998 1056 D CA 1.139 55.166 54.000 0.046 0.000 0.873 1056 D CB 0.524 41.354 40.800 0.051 0.000 0.925 1056 D HN 0.636 nan 8.370 nan 0.000 0.524 1057 G N 1.354 110.185 108.800 0.051 0.000 2.148 1057 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.203 1057 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.203 1057 G C 0.208 175.146 174.900 0.063 0.000 0.993 1057 G CA -0.497 44.596 45.100 -0.013 0.000 0.661 1057 G HN 0.212 nan 8.290 nan 0.000 0.518 1058 R N -0.399 120.188 120.500 0.144 0.000 2.536 1058 R HA 0.649 4.987 4.340 -0.003 0.000 0.279 1058 R C 0.666 177.076 176.300 0.183 0.000 1.001 1058 R CA -0.840 55.365 56.100 0.175 0.000 1.027 1058 R CB 1.120 31.497 30.300 0.130 0.000 1.096 1058 R HN 0.195 nan 8.270 nan 0.000 0.502 1059 L N 2.851 124.117 121.223 0.073 0.000 2.453 1059 L HA 0.023 4.361 4.340 -0.003 0.000 0.272 1059 L C -0.047 176.849 176.870 0.042 0.000 1.182 1059 L CA -0.332 54.442 54.840 -0.110 0.000 0.858 1059 L CB 0.074 41.828 42.059 -0.509 0.000 1.120 1059 L HN 0.226 nan 8.230 nan 0.000 0.474 1060 L N 5.909 127.217 121.223 0.142 0.000 2.439 1060 L HA 0.152 4.490 4.340 -0.003 0.000 0.269 1060 L C -1.236 175.768 176.870 0.222 0.000 1.179 1060 L CA -1.123 53.840 54.840 0.205 0.000 0.828 1060 L CB 0.044 42.271 42.059 0.280 0.000 1.106 1060 L HN 0.356 nan 8.230 nan 0.000 0.467 1061 P HA -0.173 nan 4.420 nan 0.000 0.218 1061 P C 0.631 178.035 177.300 0.173 0.000 1.146 1061 P CA 1.002 64.190 63.100 0.147 0.000 0.813 1061 P CB 0.311 32.077 31.700 0.110 0.000 0.778 1062 E N -1.986 118.360 120.200 0.244 0.000 2.516 1062 E HA -0.032 4.316 4.350 -0.003 0.000 0.199 1062 E C 0.297 177.028 176.600 0.218 0.000 1.069 1062 E CA 0.058 56.623 56.400 0.277 0.000 0.876 1062 E CB -0.885 29.050 29.700 0.392 0.000 0.843 1062 E HN 0.265 nan 8.360 nan 0.000 0.530 1063 F N 1.756 121.667 119.950 -0.066 0.000 2.495 1063 F HA 0.126 4.651 4.527 -0.003 0.000 0.365 1063 F C 0.474 176.084 175.800 -0.317 0.000 1.090 1063 F CA -0.887 56.827 58.000 -0.476 0.000 1.235 1063 F CB 0.391 39.151 39.000 -0.400 0.000 1.119 1063 F HN -0.211 nan 8.300 nan 0.000 0.562 1064 N N 6.634 124.803 118.700 -0.883 0.000 2.482 1064 N HA 0.078 4.816 4.740 -0.003 0.000 0.242 1064 N C 0.816 176.006 175.510 -0.534 0.000 1.100 1064 N CA -0.218 52.509 53.050 -0.538 0.000 0.946 1064 N CB 0.371 38.597 38.487 -0.435 0.000 1.227 1064 N HN 0.539 nan 8.380 nan 0.000 0.508 1065 M N 1.634 121.102 119.600 -0.220 0.000 2.159 1065 M HA -0.093 4.385 4.480 -0.003 0.000 0.263 1065 M C 1.799 178.071 176.300 -0.047 0.000 1.063 1065 M CA 0.967 56.235 55.300 -0.054 0.000 1.110 1065 M CB -1.390 31.250 32.600 0.067 0.000 1.374 1065 M HN 0.632 nan 8.290 nan 0.000 0.411 1066 A N -0.406 122.377 122.820 -0.061 0.000 1.972 1066 A HA -0.089 4.229 4.320 -0.003 0.000 0.219 1066 A C 1.161 178.718 177.584 -0.045 0.000 1.169 1066 A CA 1.221 53.241 52.037 -0.027 0.000 0.635 1066 A CB -0.208 18.776 19.000 -0.026 0.000 0.810 1066 A HN 0.555 nan 8.150 nan 0.000 0.446 1067 E N -0.323 119.804 120.200 -0.121 0.000 2.908 1067 E HA 0.254 4.602 4.350 -0.003 0.000 0.291 1067 E C -2.941 173.513 176.600 -0.243 0.000 1.154 1067 E CA -1.904 54.423 56.400 -0.122 0.000 0.784 1067 E CB 1.347 30.991 29.700 -0.093 0.000 1.500 1067 E HN 0.170 nan 8.360 nan 0.000 0.382 1068 P HA 0.098 nan 4.420 nan 0.000 0.269 1068 P C -2.412 174.743 177.300 -0.242 0.000 1.209 1068 P CA -0.737 62.129 63.100 -0.390 0.000 0.776 1068 P CB 0.318 31.955 31.700 -0.105 0.000 0.876 1069 P HA 0.285 nan 4.420 nan 0.000 0.283 1069 P C -0.782 176.568 177.300 0.084 0.000 1.278 1069 P CA -0.485 62.584 63.100 -0.052 0.000 0.834 1069 P CB 0.996 32.682 31.700 -0.023 0.000 1.150 1070 L N 0.951 122.282 121.223 0.180 0.000 2.380 1070 L HA 0.320 4.658 4.340 -0.003 0.000 0.273 1070 L C 0.652 177.657 176.870 0.224 0.000 1.138 1070 L CA -0.341 54.611 54.840 0.187 0.000 0.832 1070 L CB 0.013 42.257 42.059 0.309 0.000 1.124 1070 L HN 0.215 nan 8.230 nan 0.000 0.454 1071 I N 3.163 123.786 120.570 0.089 0.000 2.354 1071 I HA 0.258 4.426 4.170 -0.003 0.000 0.292 1071 I C -0.761 175.371 176.117 0.026 0.000 0.989 1071 I CA -0.225 61.165 61.300 0.149 0.000 1.188 1071 I CB 1.222 39.283 38.000 0.102 0.000 1.342 1071 I HN 0.366 nan 8.210 nan 0.000 0.457 1072 F N 5.059 125.142 119.950 0.222 0.000 2.308 1072 F HA 0.344 4.869 4.527 -0.003 0.000 0.370 1072 F C 0.693 176.590 175.800 0.162 0.000 1.100 1072 F CA -0.579 57.547 58.000 0.210 0.000 1.108 1072 F CB 0.794 39.879 39.000 0.141 0.000 1.293 1072 F HN 0.420 nan 8.300 nan 0.000 0.478 1073 E N 1.574 121.936 120.200 0.271 0.000 2.345 1073 E HA 0.263 4.611 4.350 -0.003 0.000 0.259 1073 E C -0.336 176.390 176.600 0.209 0.000 1.117 1073 E CA -0.743 55.799 56.400 0.238 0.000 0.913 1073 E CB 1.092 30.908 29.700 0.193 0.000 1.057 1073 E HN 0.507 nan 8.360 nan 0.000 0.432 1074 C N 2.074 121.481 119.300 0.178 0.000 2.745 1074 C HA 0.088 4.546 4.460 -0.003 0.000 0.387 1074 C C 0.659 175.732 174.990 0.139 0.000 1.312 1074 C CA -0.229 58.880 59.018 0.152 0.000 2.204 1074 C CB -0.969 26.853 27.740 0.137 0.000 2.686 1074 C HN 0.840 nan 8.230 nan 0.000 0.705 1075 N N -0.722 118.050 118.700 0.119 0.000 3.278 1075 N HA 0.305 5.043 4.740 -0.003 0.000 0.307 1075 N C 0.443 176.000 175.510 0.078 0.000 1.551 1075 N CA -0.690 52.432 53.050 0.119 0.000 0.794 1075 N CB 0.149 38.688 38.487 0.086 0.000 1.770 1075 N HN 0.740 nan 8.380 nan 0.000 0.612 1076 H N -2.040 117.043 119.070 0.023 0.000 2.545 1076 H HA 0.185 4.740 4.556 -0.003 0.000 0.282 1076 H C 0.977 176.269 175.328 -0.061 0.000 1.020 1076 H CA 1.230 57.267 56.048 -0.019 0.000 1.243 1076 H CB -0.466 29.282 29.762 -0.023 0.000 1.377 1076 H HN 0.646 nan 8.280 nan 0.000 0.581 1077 A N 1.026 123.634 122.820 -0.352 0.000 2.132 1077 A HA 0.118 4.436 4.320 -0.003 0.000 0.213 1077 A C 1.312 178.672 177.584 -0.374 0.000 1.154 1077 A CA -0.057 51.745 52.037 -0.392 0.000 0.753 1077 A CB -0.342 18.422 19.000 -0.394 0.000 0.826 1077 A HN 0.430 nan 8.150 nan 0.000 0.469 1078 C N 0.034 119.273 119.300 -0.101 0.000 2.689 1078 C HA 0.267 4.725 4.460 -0.003 0.000 0.409 1078 C C 2.016 176.995 174.990 -0.018 0.000 1.293 1078 C CA 0.216 59.254 59.018 0.034 0.000 2.136 1078 C CB 0.683 28.486 27.740 0.106 0.000 2.719 1078 C HN 0.546 nan 8.230 nan 0.000 0.644 1079 S N 0.139 115.865 115.700 0.043 0.000 2.527 1079 S HA -0.020 4.448 4.470 -0.003 0.000 0.222 1079 S C 0.946 175.584 174.600 0.063 0.000 0.985 1079 S CA 0.112 58.326 58.200 0.024 0.000 0.921 1079 S CB -0.297 62.942 63.200 0.064 0.000 0.772 1079 S HN 0.944 nan 8.310 nan 0.000 0.529 1080 C N 0.341 119.710 119.300 0.114 0.000 2.640 1080 C HA 0.504 4.962 4.460 -0.003 0.000 0.330 1080 C C 0.309 175.425 174.990 0.211 0.000 1.416 1080 C CA -1.630 57.517 59.018 0.215 0.000 2.396 1080 C CB -0.970 26.882 27.740 0.187 0.000 2.330 1080 C HN 0.467 nan 8.230 nan 0.000 0.704 1081 W N -0.464 120.854 121.300 0.029 0.000 2.359 1081 W HA 0.596 5.254 4.660 -0.004 0.000 0.344 1081 W C 1.627 178.163 176.519 0.029 0.000 1.170 1081 W CA -0.592 56.768 57.345 0.025 0.000 1.296 1081 W CB 0.374 29.846 29.460 0.020 0.000 1.197 1081 W HN 0.706 nan 8.180 nan 0.000 0.618 1082 R N 1.974 122.613 120.500 0.232 0.000 2.303 1082 R HA -0.181 4.157 4.340 -0.003 0.000 0.225 1082 R C 0.955 177.343 176.300 0.147 0.000 1.114 1082 R CA 1.728 57.916 56.100 0.146 0.000 1.007 1082 R CB -0.684 29.676 30.300 0.099 0.000 0.861 1082 R HN 0.500 nan 8.270 nan 0.000 0.471 1083 N N -0.714 118.102 118.700 0.193 0.000 2.275 1083 N HA 0.010 4.748 4.740 -0.003 0.000 0.236 1083 N C 0.030 175.599 175.510 0.098 0.000 1.154 1083 N CA 0.040 53.162 53.050 0.120 0.000 0.866 1083 N CB -1.135 37.412 38.487 0.099 0.000 1.093 1083 N HN 0.292 nan 8.380 nan 0.000 0.515 1084 C N -0.463 118.912 119.300 0.125 0.000 2.705 1084 C HA 0.362 4.820 4.460 -0.003 0.000 0.348 1084 C C 2.041 177.082 174.990 0.084 0.000 1.386 1084 C CA -0.782 58.298 59.018 0.103 0.000 2.361 1084 C CB 0.700 28.517 27.740 0.128 0.000 2.486 1084 C HN 0.558 nan 8.230 nan 0.000 0.728 1085 R N 0.722 121.272 120.500 0.084 0.000 2.148 1085 R HA -0.074 4.264 4.340 -0.003 0.000 0.227 1085 R C 1.002 177.402 176.300 0.166 0.000 1.103 1085 R CA 1.510 57.670 56.100 0.099 0.000 0.983 1085 R CB -0.414 29.942 30.300 0.092 0.000 0.874 1085 R HN 0.858 nan 8.270 nan 0.000 0.451 1086 N N 1.051 119.858 118.700 0.178 0.000 2.843 1086 N HA 0.034 4.772 4.740 -0.003 0.000 0.284 1086 N C -1.258 174.392 175.510 0.233 0.000 1.274 1086 N CA -0.013 53.200 53.050 0.271 0.000 1.045 1086 N CB 0.119 38.722 38.487 0.194 0.000 1.370 1086 N HN 0.109 nan 8.380 nan 0.000 0.525 1087 R N -0.159 120.414 120.500 0.120 0.000 2.569 1087 R HA 0.311 4.649 4.340 -0.003 0.000 0.293 1087 R C -0.555 175.652 176.300 -0.156 0.000 1.186 1087 R CA -0.397 55.715 56.100 0.020 0.000 0.956 1087 R CB 1.356 31.680 30.300 0.039 0.000 1.196 1087 R HN 0.001 nan 8.270 nan 0.000 0.444 1088 V N 1.106 120.831 119.914 -0.316 0.000 3.279 1088 V HA -0.017 4.101 4.120 -0.003 0.000 0.213 1088 V C 1.596 177.414 176.094 -0.460 0.000 1.335 1088 V CA 0.252 62.272 62.300 -0.467 0.000 1.317 1088 V CB 0.513 31.735 31.823 -1.002 0.000 1.209 1088 V HN 0.445 nan 8.190 nan 0.000 0.525 1089 V N 2.228 121.791 119.914 -0.584 0.000 2.594 1089 V HA -0.269 3.848 4.120 -0.003 0.000 0.253 1089 V C 2.445 178.244 176.094 -0.491 0.000 1.069 1089 V CA 2.408 64.133 62.300 -0.958 0.000 1.082 1089 V CB -1.005 30.392 31.823 -0.709 0.000 0.680 1089 V HN 0.835 nan 8.190 nan 0.000 0.469 1090 Q N -0.315 119.336 119.800 -0.249 0.000 2.472 1090 Q HA -0.046 4.292 4.340 -0.003 0.000 0.208 1090 Q C 1.269 177.227 176.000 -0.071 0.000 0.958 1090 Q CA 0.882 56.613 55.803 -0.119 0.000 0.932 1090 Q CB -0.335 28.372 28.738 -0.052 0.000 1.007 1090 Q HN 0.539 nan 8.270 nan 0.000 0.508 1091 N N 1.018 119.666 118.700 -0.087 0.000 2.398 1091 N HA 0.111 4.849 4.740 -0.003 0.000 0.188 1091 N C 0.558 176.091 175.510 0.038 0.000 1.122 1091 N CA 1.051 54.090 53.050 -0.019 0.000 0.866 1091 N CB 0.729 39.204 38.487 -0.021 0.000 0.970 1091 N HN 0.457 nan 8.380 nan 0.000 0.462 1092 G N 1.007 109.848 108.800 0.070 0.000 2.796 1092 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.226 1092 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.226 1092 G C -0.487 174.556 174.900 0.239 0.000 1.381 1092 G CA -0.609 44.590 45.100 0.165 0.000 0.867 1092 G HN 0.281 nan 8.290 nan 0.000 0.552 1093 L N 0.398 121.721 121.223 0.167 0.000 2.578 1093 L HA 0.366 4.704 4.340 -0.003 0.000 0.279 1093 L C 1.726 178.631 176.870 0.058 0.000 1.227 1093 L CA 1.487 56.373 54.840 0.077 0.000 0.900 1093 L CB 0.489 42.578 42.059 0.049 0.000 1.144 1093 L HN 0.709 nan 8.230 nan 0.000 0.496 1094 R N 3.185 123.700 120.500 0.025 0.000 2.243 1094 R HA 0.397 4.735 4.340 -0.003 0.000 0.193 1094 R C 0.141 176.443 176.300 0.003 0.000 0.933 1094 R CA 0.274 56.390 56.100 0.028 0.000 1.105 1094 R CB 0.086 30.415 30.300 0.049 0.000 1.169 1094 R HN 0.702 nan 8.270 nan 0.000 0.599 1095 A N 1.956 124.760 122.820 -0.025 0.000 2.354 1095 A HA 0.295 4.613 4.320 -0.003 0.000 0.269 1095 A C -0.285 177.291 177.584 -0.013 0.000 1.109 1095 A CA -0.280 51.744 52.037 -0.022 0.000 0.800 1095 A CB 0.314 19.290 19.000 -0.041 0.000 1.045 1095 A HN 0.176 nan 8.150 nan 0.000 0.489 1096 R N 2.077 122.575 120.500 -0.005 0.000 2.291 1096 R HA 0.306 4.644 4.340 -0.003 0.000 0.333 1096 R C -0.732 175.571 176.300 0.004 0.000 1.082 1096 R CA 0.178 56.279 56.100 0.001 0.000 0.948 1096 R CB -0.045 30.254 30.300 -0.000 0.000 1.009 1096 R HN 0.632 nan 8.270 nan 0.000 0.460 1097 L N 1.754 122.986 121.223 0.014 0.000 2.335 1097 L HA 0.498 4.836 4.340 -0.003 0.000 0.268 1097 L C 0.030 176.928 176.870 0.046 0.000 1.016 1097 L CA -0.801 54.059 54.840 0.032 0.000 0.805 1097 L CB 1.424 43.510 42.059 0.045 0.000 1.311 1097 L HN 0.475 nan 8.230 nan 0.000 0.456 1098 Q N 1.230 121.076 119.800 0.078 0.000 2.320 1098 Q HA 0.399 4.737 4.340 -0.003 0.000 0.272 1098 Q C -1.975 174.140 176.000 0.191 0.000 1.023 1098 Q CA -0.788 55.073 55.803 0.097 0.000 0.855 1098 Q CB 2.817 31.593 28.738 0.064 0.000 1.367 1098 Q HN 0.462 nan 8.270 nan 0.000 0.406 1099 L N 4.960 126.269 121.223 0.144 0.000 2.312 1099 L HA 0.609 4.947 4.340 -0.003 0.000 0.281 1099 L C -1.530 175.517 176.870 0.295 0.000 1.070 1099 L CA -0.046 54.866 54.840 0.120 0.000 0.805 1099 L CB 0.785 42.745 42.059 -0.165 0.000 1.174 1099 L HN 0.637 nan 8.230 nan 0.000 0.434 1100 Y N 2.030 122.448 120.300 0.197 0.000 2.609 1100 Y HA 0.693 5.241 4.550 -0.004 0.000 0.336 1100 Y C -0.922 175.100 175.900 0.205 0.000 1.129 1100 Y CA -1.514 56.724 58.100 0.230 0.000 1.040 1100 Y CB 0.838 39.354 38.460 0.093 0.000 1.310 1100 Y HN 0.593 nan 8.280 nan 0.000 0.460 1101 R N 2.303 122.719 120.500 -0.139 0.000 2.298 1101 R HA 0.414 4.752 4.340 -0.003 0.000 0.310 1101 R C -0.090 176.007 176.300 -0.338 0.000 1.068 1101 R CA 0.228 55.938 56.100 -0.650 0.000 0.957 1101 R CB 0.507 30.331 30.300 -0.794 0.000 1.003 1101 R HN 0.959 nan 8.270 nan 0.000 0.454 1102 T N 0.433 114.743 114.554 -0.406 0.000 2.771 1102 T HA 0.318 4.666 4.350 -0.003 0.000 0.290 1102 T C 1.532 176.148 174.700 -0.140 0.000 1.005 1102 T CA 0.102 62.100 62.100 -0.170 0.000 0.944 1102 T CB 0.726 69.495 68.868 -0.164 0.000 1.147 1102 T HN 0.588 nan 8.240 nan 0.000 0.534 1103 R N 0.086 120.545 120.500 -0.068 0.000 2.090 1103 R HA 0.033 4.371 4.340 -0.003 0.000 0.228 1103 R C 1.742 177.986 176.300 -0.095 0.000 1.110 1103 R CA 1.779 57.837 56.100 -0.069 0.000 0.973 1103 R CB -1.866 28.415 30.300 -0.033 0.000 0.869 1103 R HN 0.859 nan 8.270 nan 0.000 0.440 1104 D N -0.861 119.479 120.400 -0.101 0.000 2.407 1104 D HA 0.135 4.773 4.640 -0.003 0.000 0.234 1104 D C 1.404 177.621 176.300 -0.138 0.000 1.029 1104 D CA 1.751 55.687 54.000 -0.106 0.000 0.937 1104 D CB 0.127 40.865 40.800 -0.103 0.000 0.882 1104 D HN 0.644 nan 8.370 nan 0.000 0.531 1105 M N -1.584 117.905 119.600 -0.184 0.000 2.908 1105 M HA -0.099 4.379 4.480 -0.003 0.000 0.191 1105 M C 0.917 177.032 176.300 -0.308 0.000 0.619 1105 M CA 1.339 56.499 55.300 -0.234 0.000 0.709 1105 M CB -2.315 30.197 32.600 -0.146 0.000 2.554 1105 M HN 0.253 nan 8.290 nan 0.000 0.356 1106 G N -2.164 106.456 108.800 -0.299 0.000 2.705 1106 G HA2 0.696 4.654 3.960 -0.003 0.000 0.299 1106 G HA3 0.696 4.654 3.960 -0.003 0.000 0.299 1106 G C -0.621 174.028 174.900 -0.419 0.000 1.315 1106 G CA -0.311 44.639 45.100 -0.250 0.000 1.045 1106 G HN 1.028 nan 8.290 nan 0.000 0.517 1107 W N -1.541 119.720 121.300 -0.066 0.000 2.639 1107 W HA 0.676 5.334 4.660 -0.003 0.000 0.347 1107 W C 0.404 176.811 176.519 -0.187 0.000 1.067 1107 W CA -0.134 57.113 57.345 -0.164 0.000 1.218 1107 W CB 2.473 31.869 29.460 -0.107 0.000 1.393 1107 W HN 0.806 nan 8.180 nan 0.000 0.557 1108 G N -0.159 108.536 108.800 -0.174 0.000 2.682 1108 G HA2 0.675 4.633 3.960 -0.003 0.000 0.290 1108 G HA3 0.675 4.633 3.960 -0.003 0.000 0.290 1108 G C -2.146 172.705 174.900 -0.082 0.000 1.425 1108 G CA -0.808 44.181 45.100 -0.183 0.000 0.807 1108 G HN 0.318 nan 8.290 nan 0.000 0.482 1109 V N -0.136 119.912 119.914 0.224 0.000 2.769 1109 V HA 0.878 4.996 4.120 -0.003 0.000 0.312 1109 V C -0.098 176.246 176.094 0.417 0.000 1.061 1109 V CA -0.850 61.653 62.300 0.338 0.000 0.931 1109 V CB 1.809 33.773 31.823 0.234 0.000 1.010 1109 V HN 1.182 nan 8.190 nan 0.000 0.433 1110 R N 1.227 121.907 120.500 0.300 0.000 2.739 1110 R HA 0.748 5.086 4.340 -0.003 0.000 0.271 1110 R C -0.917 175.407 176.300 0.041 0.000 1.010 1110 R CA -0.515 55.654 56.100 0.116 0.000 0.897 1110 R CB 1.695 31.946 30.300 -0.081 0.000 1.236 1110 R HN 0.550 nan 8.270 nan 0.000 0.466 1111 S N 0.826 116.529 115.700 0.006 0.000 2.525 1111 S HA 0.353 4.821 4.470 -0.003 0.000 0.278 1111 S C 0.336 174.921 174.600 -0.025 0.000 1.234 1111 S CA -0.938 57.259 58.200 -0.005 0.000 1.058 1111 S CB 0.521 63.717 63.200 -0.006 0.000 0.983 1111 S HN 0.613 nan 8.310 nan 0.000 0.495 1112 L N 4.357 125.568 121.223 -0.020 0.000 2.685 1112 L HA 0.302 4.640 4.340 -0.003 0.000 0.233 1112 L C 0.681 177.540 176.870 -0.019 0.000 1.173 1112 L CA -0.164 54.660 54.840 -0.026 0.000 0.961 1112 L CB -0.610 41.437 42.059 -0.020 0.000 1.217 1112 L HN 0.730 nan 8.230 nan 0.000 0.478 1113 Q N -2.318 117.473 119.800 -0.014 0.000 2.590 1113 Q HA 0.342 4.680 4.340 -0.003 0.000 0.295 1113 Q C -1.658 174.339 176.000 -0.005 0.000 0.973 1113 Q CA -1.038 54.761 55.803 -0.008 0.000 0.768 1113 Q CB 1.670 30.406 28.738 -0.004 0.000 1.479 1113 Q HN -0.125 nan 8.270 nan 0.000 0.419 1114 D N 1.003 121.403 120.400 -0.000 0.000 2.302 1114 D HA 0.432 5.070 4.640 -0.003 0.000 0.248 1114 D C -0.456 175.850 176.300 0.010 0.000 1.094 1114 D CA 0.068 54.071 54.000 0.004 0.000 0.897 1114 D CB 1.212 42.017 40.800 0.007 0.000 1.200 1114 D HN 0.399 nan 8.370 nan 0.000 0.429 1115 I N 3.069 123.648 120.570 0.015 0.000 2.411 1115 I HA 0.194 4.362 4.170 -0.003 0.000 0.284 1115 I C -2.342 173.798 176.117 0.038 0.000 1.012 1115 I CA -2.079 59.235 61.300 0.024 0.000 1.119 1115 I CB 2.042 40.052 38.000 0.018 0.000 1.261 1115 I HN -0.064 nan 8.210 nan 0.000 0.448 1116 P HA 0.117 nan 4.420 nan 0.000 0.269 1116 P C -2.470 174.874 177.300 0.073 0.000 1.217 1116 P CA -0.838 62.295 63.100 0.054 0.000 0.783 1116 P CB -0.122 31.612 31.700 0.056 0.000 0.898 1117 P HA 0.055 nan 4.420 nan 0.000 0.270 1117 P C 0.752 178.121 177.300 0.116 0.000 1.223 1117 P CA 0.873 64.028 63.100 0.092 0.000 0.785 1117 P CB 0.097 31.844 31.700 0.079 0.000 0.923 1118 G N 0.074 108.960 108.800 0.143 0.000 2.187 1118 G HA2 -0.224 3.734 3.960 -0.003 0.000 0.261 1118 G HA3 -0.224 3.734 3.960 -0.003 0.000 0.261 1118 G C 0.185 175.245 174.900 0.267 0.000 1.000 1118 G CA 0.377 45.567 45.100 0.150 0.000 0.718 1118 G HN 0.606 nan 8.290 nan 0.000 0.519 1119 T N 0.315 115.035 114.554 0.278 0.000 2.909 1119 T HA 0.497 4.845 4.350 -0.003 0.000 0.286 1119 T C -0.110 174.807 174.700 0.362 0.000 1.002 1119 T CA -0.341 61.931 62.100 0.286 0.000 1.074 1119 T CB 1.509 70.461 68.868 0.141 0.000 0.984 1119 T HN 0.490 nan 8.240 nan 0.000 0.495 1120 F N 3.599 123.621 119.950 0.120 0.000 2.445 1120 F HA 0.386 4.911 4.527 -0.004 0.000 0.359 1120 F C 0.587 176.277 175.800 -0.183 0.000 1.101 1120 F CA -0.560 57.248 58.000 -0.320 0.000 1.177 1120 F CB 0.153 38.964 39.000 -0.315 0.000 1.110 1120 F HN 0.305 nan 8.300 nan 0.000 0.522 1121 V N 4.723 124.093 119.914 -0.907 0.000 2.502 1121 V HA 0.055 4.173 4.120 -0.003 0.000 0.234 1121 V C 0.646 176.195 176.094 -0.910 0.000 1.072 1121 V CA 1.189 63.098 62.300 -0.651 0.000 1.094 1121 V CB 0.009 31.664 31.823 -0.281 0.000 0.761 1121 V HN 0.970 nan 8.190 nan 0.000 0.489 1122 C N -1.489 117.304 119.300 -0.846 0.000 3.332 1122 C HA 0.731 5.189 4.460 -0.003 0.000 0.329 1122 C C -0.650 174.220 174.990 -0.200 0.000 1.434 1122 C CA -1.021 57.700 59.018 -0.495 0.000 1.314 1122 C CB 1.511 29.183 27.740 -0.115 0.000 1.664 1122 C HN 0.534 nan 8.230 nan 0.000 0.457 1123 E N -0.472 119.727 120.200 -0.001 0.000 2.212 1123 E HA 0.429 4.777 4.350 -0.003 0.000 0.270 1123 E C -1.869 174.666 176.600 -0.108 0.000 0.956 1123 E CA -0.512 55.866 56.400 -0.037 0.000 0.825 1123 E CB 1.485 31.205 29.700 0.034 0.000 1.167 1123 E HN 0.721 nan 8.360 nan 0.000 0.400 1124 Y N 3.849 123.901 120.300 -0.414 0.000 2.595 1124 Y HA 0.281 4.829 4.550 -0.003 0.000 0.347 1124 Y C -1.092 174.650 175.900 -0.263 0.000 1.025 1124 Y CA -0.291 57.602 58.100 -0.344 0.000 1.295 1124 Y CB 0.358 38.401 38.460 -0.695 0.000 1.147 1124 Y HN 0.167 nan 8.280 nan 0.000 0.515 1125 V N 5.866 125.530 119.914 -0.417 0.000 2.472 1125 V HA 0.869 4.987 4.120 -0.003 0.000 0.290 1125 V C 0.387 176.271 176.094 -0.350 0.000 1.037 1125 V CA 0.243 62.366 62.300 -0.295 0.000 0.908 1125 V CB 1.079 32.766 31.823 -0.226 0.000 0.985 1125 V HN 0.932 nan 8.190 nan 0.000 0.454 1126 G N 3.185 111.882 108.800 -0.171 0.000 2.578 1126 G HA2 0.374 4.332 3.960 -0.003 0.000 0.302 1126 G HA3 0.374 4.332 3.960 -0.003 0.000 0.302 1126 G C -1.305 173.603 174.900 0.013 0.000 1.243 1126 G CA -0.484 44.565 45.100 -0.086 0.000 0.843 1126 G HN 0.583 nan 8.290 nan 0.000 0.486 1127 E N 0.122 120.382 120.200 0.101 0.000 2.167 1127 E HA 0.409 4.757 4.350 -0.003 0.000 0.284 1127 E C -0.867 175.800 176.600 0.112 0.000 1.016 1127 E CA -0.677 55.783 56.400 0.099 0.000 0.817 1127 E CB 1.237 31.070 29.700 0.221 0.000 1.080 1127 E HN 0.351 nan 8.360 nan 0.000 0.397 1128 L N 7.667 128.927 121.223 0.062 0.000 2.369 1128 L HA 0.322 4.660 4.340 -0.003 0.000 0.279 1128 L C -0.608 176.356 176.870 0.157 0.000 1.108 1128 L CA 0.210 55.114 54.840 0.107 0.000 0.852 1128 L CB 0.144 42.204 42.059 0.003 0.000 1.169 1128 L HN 0.481 nan 8.230 nan 0.000 0.452 1129 I N 1.344 122.067 120.570 0.256 0.000 3.074 1129 I HA 0.699 4.867 4.170 -0.003 0.000 0.310 1129 I C -0.095 176.245 176.117 0.372 0.000 1.153 1129 I CA -0.796 60.665 61.300 0.269 0.000 0.993 1129 I CB 2.059 40.173 38.000 0.191 0.000 1.237 1129 I HN 0.609 nan 8.210 nan 0.000 0.443 1130 S N 0.931 116.792 115.700 0.268 0.000 2.624 1130 S HA 0.123 4.591 4.470 -0.003 0.000 0.263 1130 S C 0.622 175.181 174.600 -0.068 0.000 1.287 1130 S CA 0.409 58.617 58.200 0.015 0.000 0.990 1130 S CB 1.506 64.708 63.200 0.004 0.000 0.950 1130 S HN 0.881 nan 8.310 nan 0.000 0.561 1131 D N 1.472 121.736 120.400 -0.227 0.000 2.108 1131 D HA -0.209 4.428 4.640 -0.003 0.000 0.190 1131 D C 2.216 178.484 176.300 -0.052 0.000 0.995 1131 D CA 2.693 56.616 54.000 -0.127 0.000 0.834 1131 D CB -0.523 40.177 40.800 -0.168 0.000 0.967 1131 D HN 0.684 nan 8.370 nan 0.000 0.446 1132 S N -0.429 115.240 115.700 -0.052 0.000 2.368 1132 S HA -0.237 4.231 4.470 -0.003 0.000 0.225 1132 S C 1.981 176.586 174.600 0.009 0.000 1.030 1132 S CA 1.414 59.603 58.200 -0.018 0.000 0.999 1132 S CB -0.634 62.556 63.200 -0.016 0.000 0.844 1132 S HN 0.312 nan 8.310 nan 0.000 0.459 1133 E N 2.668 122.881 120.200 0.022 0.000 2.130 1133 E HA -0.104 4.244 4.350 -0.003 0.000 0.196 1133 E C 1.937 178.575 176.600 0.063 0.000 0.998 1133 E CA 1.636 58.067 56.400 0.050 0.000 0.806 1133 E CB -0.944 28.801 29.700 0.075 0.000 0.738 1133 E HN 0.639 nan 8.360 nan 0.000 0.459 1134 A N 0.439 123.294 122.820 0.058 0.000 1.968 1134 A HA -0.131 4.187 4.320 -0.003 0.000 0.217 1134 A C 1.977 179.590 177.584 0.048 0.000 1.169 1134 A CA 1.489 53.567 52.037 0.068 0.000 0.638 1134 A CB -0.508 18.530 19.000 0.064 0.000 0.812 1134 A HN 0.240 nan 8.150 nan 0.000 0.446 1135 D N -0.169 120.247 120.400 0.027 0.000 2.263 1135 D HA -0.099 4.539 4.640 -0.003 0.000 0.208 1135 D C 1.526 177.840 176.300 0.023 0.000 0.971 1135 D CA 1.731 55.740 54.000 0.016 0.000 0.867 1135 D CB 0.038 40.840 40.800 0.004 0.000 0.929 1135 D HN 0.437 nan 8.370 nan 0.000 0.492 1136 V N -1.664 118.270 119.914 0.034 0.000 3.170 1136 V HA 0.335 4.453 4.120 -0.003 0.000 0.354 1136 V C 0.272 176.399 176.094 0.056 0.000 1.350 1136 V CA -0.437 61.885 62.300 0.037 0.000 1.244 1136 V CB -0.311 31.532 31.823 0.032 0.000 1.222 1136 V HN -0.119 nan 8.190 nan 0.000 0.478 1137 R N 0.264 120.804 120.500 0.068 0.000 2.393 1137 R HA 0.627 4.965 4.340 -0.003 0.000 0.315 1137 R C 1.264 177.612 176.300 0.080 0.000 0.952 1137 R CA 0.382 56.541 56.100 0.099 0.000 0.842 1137 R CB 1.872 32.255 30.300 0.139 0.000 1.163 1137 R HN 0.447 nan 8.270 nan 0.000 0.450 1138 E N 2.659 122.910 120.200 0.084 0.000 2.001 1138 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 1138 E C 0.545 177.178 176.600 0.054 0.000 1.002 1138 E CA 1.351 57.787 56.400 0.060 0.000 0.819 1138 E CB -0.250 29.490 29.700 0.066 0.000 0.769 1138 E HN 0.616 nan 8.360 nan 0.000 0.454 1139 E N 1.860 122.106 120.200 0.078 0.000 2.238 1139 E HA 0.088 4.436 4.350 -0.003 0.000 0.264 1139 E C -0.444 176.195 176.600 0.066 0.000 1.136 1139 E CA 0.573 57.009 56.400 0.061 0.000 0.929 1139 E CB 0.515 30.247 29.700 0.053 0.000 1.010 1139 E HN 0.552 nan 8.360 nan 0.000 0.440 1140 D N 1.783 122.200 120.400 0.029 0.000 2.513 1140 D HA 0.046 4.684 4.640 -0.003 0.000 0.222 1140 D C 0.234 176.538 176.300 0.005 0.000 1.210 1140 D CA -0.127 53.891 54.000 0.031 0.000 0.825 1140 D CB 0.007 40.807 40.800 0.001 0.000 1.037 1140 D HN 0.236 nan 8.370 nan 0.000 0.506 1141 S N -0.318 115.353 115.700 -0.048 0.000 2.515 1141 S HA -0.022 4.446 4.470 -0.003 0.000 0.231 1141 S C 0.408 174.830 174.600 -0.296 0.000 0.987 1141 S CA 0.241 58.363 58.200 -0.130 0.000 0.936 1141 S CB -0.313 62.743 63.200 -0.241 0.000 0.766 1141 S HN 0.341 nan 8.310 nan 0.000 0.528 1142 Y N 0.903 121.222 120.300 0.031 0.000 2.555 1142 Y HA 0.437 4.986 4.550 -0.003 0.000 0.259 1142 Y C 0.455 176.445 175.900 0.150 0.000 1.179 1142 Y CA -0.567 57.561 58.100 0.047 0.000 1.230 1142 Y CB -0.150 38.272 38.460 -0.064 0.000 1.146 1142 Y HN 0.104 nan 8.280 nan 0.000 0.526 1143 L N -0.175 121.165 121.223 0.194 0.000 2.439 1143 L HA 0.263 4.601 4.340 -0.003 0.000 0.261 1143 L C -0.901 176.050 176.870 0.136 0.000 1.153 1143 L CA -0.288 54.666 54.840 0.190 0.000 0.808 1143 L CB 0.864 42.989 42.059 0.110 0.000 1.126 1143 L HN 0.064 nan 8.230 nan 0.000 0.460 1144 F N 0.641 120.586 119.950 -0.009 0.000 2.689 1144 F HA 0.272 4.797 4.527 -0.003 0.000 0.332 1144 F C -0.786 174.989 175.800 -0.041 0.000 1.209 1144 F CA -0.989 56.913 58.000 -0.162 0.000 1.028 1144 F CB 1.193 39.891 39.000 -0.503 0.000 1.291 1144 F HN 0.390 nan 8.300 nan 0.000 0.500 1145 D N 6.869 127.208 120.400 -0.101 0.000 2.350 1145 D HA 0.223 4.861 4.640 -0.003 0.000 0.249 1145 D C 0.964 177.363 176.300 0.165 0.000 1.119 1145 D CA -0.005 54.016 54.000 0.034 0.000 0.886 1145 D CB 2.145 42.910 40.800 -0.058 0.000 1.195 1145 D HN 0.609 nan 8.370 nan 0.000 0.437 1146 L N 0.768 122.112 121.223 0.200 0.000 2.357 1146 L HA 0.010 4.348 4.340 -0.003 0.000 0.211 1146 L C 0.328 177.278 176.870 0.132 0.000 1.075 1146 L CA -0.059 54.903 54.840 0.204 0.000 0.830 1146 L CB -0.187 41.996 42.059 0.207 0.000 0.996 1146 L HN 0.347 nan 8.230 nan 0.000 0.467 1152 E N -0.195 119.993 120.200 -0.020 0.000 2.338 1152 E HA 0.601 4.949 4.350 -0.003 0.000 0.272 1152 E C 0.448 176.962 176.600 -0.143 0.000 1.029 1152 E CA -0.088 56.255 56.400 -0.095 0.000 0.872 1152 E CB 0.965 30.602 29.700 -0.104 0.000 1.015 1152 E HN 1.902 nan 8.360 nan 0.000 0.417 1153 V N -0.773 119.003 119.914 -0.230 0.000 2.975 1153 V HA 0.913 5.031 4.120 -0.003 0.000 0.318 1153 V C -0.627 175.208 176.094 -0.432 0.000 1.077 1153 V CA -0.983 61.211 62.300 -0.177 0.000 1.000 1153 V CB 0.965 32.752 31.823 -0.061 0.000 1.066 1153 V HN 0.770 nan 8.190 nan 0.000 0.452 1154 Y N -0.422 119.901 120.300 0.038 0.000 2.602 1154 Y HA 0.826 5.374 4.550 -0.003 0.000 0.342 1154 Y C 0.202 176.182 175.900 0.133 0.000 1.029 1154 Y CA -0.517 57.649 58.100 0.111 0.000 1.080 1154 Y CB 2.202 40.770 38.460 0.180 0.000 1.284 1154 Y HN 0.946 nan 8.280 nan 0.000 0.485 1155 C N 1.150 120.644 119.300 0.323 0.000 3.213 1155 C HA 0.690 5.148 4.460 -0.003 0.000 0.319 1155 C C -0.767 174.395 174.990 0.286 0.000 1.386 1155 C CA -1.116 58.060 59.018 0.264 0.000 1.494 1155 C CB 1.833 29.687 27.740 0.189 0.000 1.905 1155 C HN 0.587 nan 8.230 nan 0.000 0.456 1156 I N 1.832 122.579 120.570 0.296 0.000 2.439 1156 I HA 0.279 4.447 4.170 -0.003 0.000 0.285 1156 I C -1.269 175.047 176.117 0.332 0.000 1.021 1156 I CA 0.188 61.664 61.300 0.294 0.000 1.091 1156 I CB 1.372 39.564 38.000 0.321 0.000 1.242 1156 I HN 0.599 nan 8.210 nan 0.000 0.439 1157 D N 5.348 125.901 120.400 0.256 0.000 2.349 1157 D HA 0.480 5.118 4.640 -0.003 0.000 0.232 1157 D C 0.339 176.737 176.300 0.164 0.000 1.071 1157 D CA -0.320 53.825 54.000 0.241 0.000 0.832 1157 D CB 2.028 42.967 40.800 0.233 0.000 1.086 1157 D HN 0.603 nan 8.370 nan 0.000 0.504 1158 A N 4.174 127.063 122.820 0.115 0.000 2.379 1158 A HA 0.096 4.414 4.320 -0.003 0.000 0.236 1158 A C 1.850 179.186 177.584 -0.413 0.000 1.272 1158 A CA -0.098 51.855 52.037 -0.140 0.000 0.886 1158 A CB -0.096 18.740 19.000 -0.273 0.000 0.962 1158 A HN 0.460 nan 8.150 nan 0.000 0.504 1159 R N 0.163 120.437 120.500 -0.377 0.000 2.070 1159 R HA -0.082 4.256 4.340 -0.003 0.000 0.232 1159 R C 0.930 176.728 176.300 -0.837 0.000 1.138 1159 R CA 2.372 57.977 56.100 -0.826 0.000 0.936 1159 R CB -0.753 29.095 30.300 -0.752 0.000 0.839 1159 R HN 0.439 nan 8.270 nan 0.000 0.429 1160 F N -2.255 117.558 119.950 -0.228 0.000 2.505 1160 F HA 0.284 4.809 4.527 -0.004 0.000 0.289 1160 F C 0.028 175.484 175.800 -0.573 0.000 1.101 1160 F CA -0.033 57.735 58.000 -0.385 0.000 1.446 1160 F CB 0.143 38.886 39.000 -0.428 0.000 1.123 1160 F HN -0.141 nan 8.300 nan 0.000 0.564 1161 Y N -0.072 120.275 120.300 0.078 0.000 2.346 1161 Y HA 0.659 5.207 4.550 -0.004 0.000 0.332 1161 Y C 0.322 176.145 175.900 -0.128 0.000 0.985 1161 Y CA -1.423 56.677 58.100 -0.001 0.000 1.112 1161 Y CB 1.638 40.100 38.460 0.004 0.000 1.170 1161 Y HN -0.005 nan 8.280 nan 0.000 0.447 1162 G N 2.258 111.025 108.800 -0.056 0.000 2.506 1162 G HA2 0.344 4.301 3.960 -0.003 0.000 0.292 1162 G HA3 0.344 4.301 3.960 -0.003 0.000 0.292 1162 G C -1.700 172.873 174.900 -0.545 0.000 1.425 1162 G CA -1.085 43.826 45.100 -0.315 0.000 0.788 1162 G HN 0.549 nan 8.290 nan 0.000 0.490 1163 N N -1.532 116.783 118.700 -0.643 0.000 2.813 1163 N HA 0.326 5.064 4.740 -0.003 0.000 0.320 1163 N C 1.306 176.599 175.510 -0.363 0.000 1.315 1163 N CA -0.055 52.470 53.050 -0.875 0.000 0.871 1163 N CB 1.084 39.279 38.487 -0.486 0.000 1.241 1163 N HN 0.703 nan 8.380 nan 0.000 0.602 1164 V N 0.491 120.442 119.914 0.063 0.000 2.794 1164 V HA -0.208 3.910 4.120 -0.003 0.000 0.260 1164 V C 1.891 178.088 176.094 0.171 0.000 1.103 1164 V CA 2.225 64.704 62.300 0.298 0.000 1.125 1164 V CB -1.051 30.955 31.823 0.305 0.000 0.702 1164 V HN 0.692 nan 8.190 nan 0.000 0.494 1165 S N 0.397 116.093 115.700 -0.007 0.000 2.402 1165 S HA -0.156 4.312 4.470 -0.003 0.000 0.229 1165 S C 1.861 176.482 174.600 0.035 0.000 1.021 1165 S CA 1.373 59.606 58.200 0.055 0.000 0.974 1165 S CB -0.348 62.868 63.200 0.028 0.000 0.800 1165 S HN 0.874 nan 8.310 nan 0.000 0.484 1166 R N 0.351 120.684 120.500 -0.278 0.000 2.200 1166 R HA -0.067 4.271 4.340 -0.003 0.000 0.234 1166 R C 0.893 177.106 176.300 -0.144 0.000 1.127 1166 R CA 1.443 57.381 56.100 -0.270 0.000 0.989 1166 R CB -0.694 29.167 30.300 -0.731 0.000 0.869 1166 R HN 0.366 nan 8.270 nan 0.000 0.459 1167 F N 1.330 121.327 119.950 0.079 0.000 2.765 1167 F HA 0.351 4.876 4.527 -0.004 0.000 0.302 1167 F C 0.778 176.679 175.800 0.168 0.000 1.111 1167 F CA -0.539 57.529 58.000 0.113 0.000 1.359 1167 F CB 0.194 39.217 39.000 0.039 0.000 1.097 1167 F HN -0.137 nan 8.300 nan 0.000 0.577 1168 I N 1.417 122.205 120.570 0.362 0.000 2.396 1168 I HA 0.035 4.203 4.170 -0.003 0.000 0.289 1168 I C 0.218 176.538 176.117 0.338 0.000 1.056 1168 I CA -0.269 61.231 61.300 0.334 0.000 1.365 1168 I CB 0.134 38.340 38.000 0.343 0.000 1.407 1168 I HN 0.004 nan 8.210 nan 0.000 0.509 1169 N N 4.243 123.069 118.700 0.210 0.000 2.467 1169 N HA 0.079 4.817 4.740 -0.003 0.000 0.262 1169 N C -0.266 175.162 175.510 -0.136 0.000 1.234 1169 N CA -0.327 52.778 53.050 0.091 0.000 0.952 1169 N CB 0.545 39.053 38.487 0.036 0.000 1.158 1169 N HN 0.520 nan 8.380 nan 0.000 0.463 1170 H N 0.239 118.879 119.070 -0.717 0.000 2.690 1170 H HA 0.178 4.732 4.556 -0.004 0.000 0.365 1170 H C -0.717 174.418 175.328 -0.322 0.000 1.142 1170 H CA 0.549 55.983 56.048 -1.024 0.000 1.417 1170 H CB 0.447 29.265 29.762 -1.573 0.000 1.446 1170 H HN 0.399 nan 8.280 nan 0.000 0.599 1171 H N 3.216 121.510 119.070 -1.292 0.000 3.086 1171 H HA 0.163 4.717 4.556 -0.004 0.000 0.353 1171 H C -0.159 174.754 175.328 -0.693 0.000 1.134 1171 H CA -0.683 54.932 56.048 -0.722 0.000 1.248 1171 H CB 1.235 30.811 29.762 -0.311 0.000 1.878 1171 H HN 0.814 nan 8.280 nan 0.000 0.527 1172 C N 2.538 121.770 119.300 -0.112 0.000 2.446 1172 C HA 0.096 4.554 4.460 -0.003 0.000 0.279 1172 C C 1.523 176.599 174.990 0.143 0.000 1.366 1172 C CA 1.354 60.412 59.018 0.067 0.000 1.763 1172 C CB -0.613 27.162 27.740 0.058 0.000 1.929 1172 C HN 0.805 nan 8.230 nan 0.000 0.509 1173 E N 1.504 121.866 120.200 0.270 0.000 3.406 1173 E HA 0.358 4.706 4.350 -0.003 0.000 0.210 1173 E C -2.435 174.086 176.600 -0.132 0.000 1.167 1173 E CA -1.407 55.035 56.400 0.071 0.000 1.132 1173 E CB -0.373 29.369 29.700 0.071 0.000 1.309 1173 E HN 0.492 nan 8.360 nan 0.000 0.424 1174 P HA 0.046 nan 4.420 nan 0.000 0.268 1174 P C -0.231 177.034 177.300 -0.058 0.000 1.205 1174 P CA 0.041 63.083 63.100 -0.097 0.000 0.771 1174 P CB 1.019 32.758 31.700 0.065 0.000 0.858 1175 N N 2.047 120.699 118.700 -0.079 0.000 2.270 1175 N HA 0.121 4.859 4.740 -0.003 0.000 0.198 1175 N C 0.023 175.562 175.510 0.049 0.000 1.117 1175 N CA 0.153 53.190 53.050 -0.021 0.000 0.845 1175 N CB -0.012 38.444 38.487 -0.051 0.000 0.980 1175 N HN 0.315 nan 8.380 nan 0.000 0.486 1176 L N 0.219 121.490 121.223 0.080 0.000 2.408 1176 L HA 0.593 4.931 4.340 -0.003 0.000 0.268 1176 L C -1.189 175.835 176.870 0.255 0.000 0.986 1176 L CA -1.250 53.667 54.840 0.129 0.000 0.820 1176 L CB 2.634 44.669 42.059 -0.040 0.000 1.303 1176 L HN -0.122 nan 8.230 nan 0.000 0.411 1177 V N 5.157 125.292 119.914 0.367 0.000 2.588 1177 V HA 0.647 4.765 4.120 -0.003 0.000 0.304 1177 V C -2.326 174.080 176.094 0.520 0.000 1.042 1177 V CA -1.987 60.562 62.300 0.415 0.000 0.877 1177 V CB 2.853 34.875 31.823 0.332 0.000 0.996 1177 V HN 0.527 nan 8.190 nan 0.000 0.425 1178 P HA 0.333 nan 4.420 nan 0.000 0.285 1178 P C -1.225 176.188 177.300 0.189 0.000 1.259 1178 P CA -0.152 63.054 63.100 0.178 0.000 0.794 1178 P CB 1.710 33.513 31.700 0.171 0.000 0.940 1179 V N 4.929 124.928 119.914 0.142 0.000 2.483 1179 V HA 0.329 4.447 4.120 -0.003 0.000 0.297 1179 V C 0.684 176.795 176.094 0.028 0.000 1.027 1179 V CA -0.836 61.577 62.300 0.188 0.000 0.855 1179 V CB 1.781 33.840 31.823 0.394 0.000 0.995 1179 V HN 0.454 nan 8.190 nan 0.000 0.424 1180 R N 3.047 123.533 120.500 -0.022 0.000 2.351 1180 R HA 0.506 4.844 4.340 -0.003 0.000 0.318 1180 R C -0.745 175.386 176.300 -0.281 0.000 1.055 1180 R CA -0.056 55.938 56.100 -0.177 0.000 0.968 1180 R CB 0.853 31.082 30.300 -0.118 0.000 0.974 1180 R HN 0.528 nan 8.270 nan 0.000 0.439 1181 V N 4.145 123.790 119.914 -0.447 0.000 2.960 1181 V HA 0.568 4.686 4.120 -0.003 0.000 0.315 1181 V C -0.669 174.934 176.094 -0.818 0.000 1.087 1181 V CA -0.826 61.214 62.300 -0.435 0.000 0.982 1181 V CB 1.904 33.624 31.823 -0.172 0.000 1.039 1181 V HN 0.471 nan 8.190 nan 0.000 0.437 1182 F N 1.576 121.344 119.950 -0.303 0.000 2.556 1182 F HA 0.707 5.231 4.527 -0.004 0.000 0.314 1182 F C 0.371 176.073 175.800 -0.164 0.000 1.106 1182 F CA -0.432 57.382 58.000 -0.310 0.000 0.911 1182 F CB 2.103 40.834 39.000 -0.450 0.000 1.190 1182 F HN 0.379 nan 8.300 nan 0.000 0.448 1183 M N 1.063 120.668 119.600 0.010 0.000 2.953 1183 M HA 0.340 4.818 4.480 -0.003 0.000 0.166 1183 M C 1.817 178.172 176.300 0.092 0.000 2.045 1183 M CA 0.436 55.765 55.300 0.048 0.000 1.492 1183 M CB -0.403 32.193 32.600 -0.008 0.000 1.172 1183 M HN 0.562 nan 8.290 nan 0.000 0.615 1184 A N 0.285 123.152 122.820 0.078 0.000 2.019 1184 A HA -0.075 4.243 4.320 -0.003 0.000 0.219 1184 A C 0.587 178.343 177.584 0.286 0.000 1.164 1184 A CA 1.795 53.961 52.037 0.214 0.000 0.644 1184 A CB -1.102 17.990 19.000 0.154 0.000 0.805 1184 A HN 0.752 nan 8.150 nan 0.000 0.449 1185 H N -4.002 115.203 119.070 0.225 0.000 2.946 1185 H HA 0.697 5.251 4.556 -0.004 0.000 0.365 1185 H C -0.701 174.784 175.328 0.262 0.000 1.197 1185 H CA -0.957 55.221 56.048 0.217 0.000 1.131 1185 H CB 0.701 30.574 29.762 0.186 0.000 1.849 1185 H HN 0.028 nan 8.280 nan 0.000 0.555 1186 Q N 0.335 120.421 119.800 0.477 0.000 2.158 1186 Q HA 0.132 4.470 4.340 -0.003 0.000 0.306 1186 Q C -0.788 175.321 176.000 0.182 0.000 0.878 1186 Q CA -0.397 55.540 55.803 0.223 0.000 1.136 1186 Q CB 0.833 29.660 28.738 0.148 0.000 1.253 1186 Q HN 0.567 nan 8.270 nan 0.000 0.441 1187 D N 1.448 122.172 120.400 0.540 0.000 2.359 1187 D HA 0.047 4.685 4.640 -0.003 0.000 0.250 1187 D C 0.899 177.392 176.300 0.321 0.000 1.264 1187 D CA 0.005 54.173 54.000 0.281 0.000 0.911 1187 D CB 0.813 41.721 40.800 0.180 0.000 1.056 1187 D HN 0.344 nan 8.370 nan 0.000 0.499 1188 L N 3.499 124.774 121.223 0.087 0.000 2.447 1188 L HA -0.154 4.184 4.340 -0.003 0.000 0.225 1188 L C 2.331 179.294 176.870 0.155 0.000 1.148 1188 L CA 0.800 55.726 54.840 0.144 0.000 0.808 1188 L CB -0.170 41.914 42.059 0.043 0.000 0.928 1188 L HN 0.275 nan 8.230 nan 0.000 0.448 1189 R N -0.546 119.885 120.500 -0.116 0.000 2.193 1189 R HA -0.014 4.324 4.340 -0.003 0.000 0.213 1189 R C 0.041 175.928 176.300 -0.689 0.000 1.055 1189 R CA 0.711 56.509 56.100 -0.503 0.000 0.995 1189 R CB 0.097 29.764 30.300 -1.055 0.000 0.893 1189 R HN 0.172 nan 8.270 nan 0.000 0.459 1190 F N 1.724 121.792 119.950 0.197 0.000 2.530 1190 F HA 0.329 4.854 4.527 -0.003 0.000 0.318 1190 F C -2.088 173.826 175.800 0.189 0.000 1.356 1190 F CA -3.217 54.878 58.000 0.158 0.000 1.135 1190 F CB 0.549 39.581 39.000 0.053 0.000 1.315 1190 F HN -0.178 nan 8.300 nan 0.000 0.549 1191 P HA 0.196 nan 4.420 nan 0.000 0.272 1191 P C -0.316 176.814 177.300 -0.282 0.000 1.230 1191 P CA -0.322 62.482 63.100 -0.494 0.000 0.788 1191 P CB 1.285 32.694 31.700 -0.487 0.000 0.949 1192 R N 1.077 121.326 120.500 -0.419 0.000 2.540 1192 R HA 0.508 4.846 4.340 -0.003 0.000 0.287 1192 R C -0.107 176.005 176.300 -0.313 0.000 0.980 1192 R CA -1.016 54.924 56.100 -0.267 0.000 0.966 1192 R CB 0.918 31.078 30.300 -0.232 0.000 1.106 1192 R HN 0.427 nan 8.270 nan 0.000 0.480 1193 I N 2.614 122.980 120.570 -0.340 0.000 2.291 1193 I HA 0.250 4.418 4.170 -0.003 0.000 0.290 1193 I C 0.202 176.018 176.117 -0.501 0.000 1.050 1193 I CA -0.342 60.656 61.300 -0.503 0.000 1.245 1193 I CB 0.701 38.169 38.000 -0.887 0.000 1.405 1193 I HN 0.613 nan 8.210 nan 0.000 0.478 1194 A N 7.240 129.855 122.820 -0.341 0.000 2.288 1194 A HA 0.731 5.049 4.320 -0.003 0.000 0.320 1194 A C -0.867 176.556 177.584 -0.269 0.000 1.217 1194 A CA -0.378 51.551 52.037 -0.180 0.000 0.840 1194 A CB 0.435 19.418 19.000 -0.028 0.000 1.179 1194 A HN 0.405 nan 8.150 nan 0.000 0.504 1195 F N 1.651 121.507 119.950 -0.157 0.000 2.408 1195 F HA 0.621 5.145 4.527 -0.004 0.000 0.344 1195 F C -0.333 175.275 175.800 -0.320 0.000 1.112 1195 F CA -0.418 57.482 58.000 -0.166 0.000 1.096 1195 F CB 1.054 39.940 39.000 -0.191 0.000 1.129 1195 F HN 0.438 nan 8.300 nan 0.000 0.486 1196 F N 0.513 120.637 119.950 0.290 0.000 2.546 1196 F HA 0.400 4.925 4.527 -0.003 0.000 0.320 1196 F C 0.115 176.004 175.800 0.148 0.000 1.076 1196 F CA -1.190 56.926 58.000 0.195 0.000 0.928 1196 F CB 1.864 40.967 39.000 0.172 0.000 1.189 1196 F HN 0.357 nan 8.300 nan 0.000 0.465 1197 S N -0.634 115.236 115.700 0.282 0.000 2.488 1197 S HA 0.105 4.573 4.470 -0.003 0.000 0.278 1197 S C 0.849 175.558 174.600 0.181 0.000 1.259 1197 S CA -0.036 58.268 58.200 0.174 0.000 1.061 1197 S CB 0.697 63.968 63.200 0.119 0.000 0.910 1197 S HN 0.845 nan 8.310 nan 0.000 0.491 1198 T N 0.193 114.836 114.554 0.147 0.000 3.148 1198 T HA 0.224 4.572 4.350 -0.003 0.000 0.253 1198 T C 0.487 175.241 174.700 0.090 0.000 1.134 1198 T CA -0.273 61.906 62.100 0.131 0.000 1.051 1198 T CB -0.747 68.192 68.868 0.118 0.000 0.959 1198 T HN 0.999 nan 8.240 nan 0.000 0.525 1199 R N -1.521 119.025 120.500 0.077 0.000 2.979 1199 R HA 0.434 4.772 4.340 -0.003 0.000 0.286 1199 R C -1.717 174.611 176.300 0.048 0.000 0.972 1199 R CA -1.192 54.941 56.100 0.056 0.000 0.828 1199 R CB -0.160 30.162 30.300 0.035 0.000 1.368 1199 R HN 0.078 nan 8.270 nan 0.000 0.511 1200 L N 1.200 122.446 121.223 0.037 0.000 2.483 1200 L HA 0.402 4.739 4.340 -0.003 0.000 0.276 1200 L C -0.642 176.240 176.870 0.019 0.000 1.213 1200 L CA 0.576 55.434 54.840 0.030 0.000 0.843 1200 L CB 0.310 42.384 42.059 0.025 0.000 1.107 1200 L HN 0.549 nan 8.230 nan 0.000 0.487 1201 I N 4.026 124.605 120.570 0.016 0.000 2.478 1201 I HA 0.292 4.460 4.170 -0.003 0.000 0.287 1201 I C -0.469 175.649 176.117 0.002 0.000 1.042 1201 I CA -0.601 60.702 61.300 0.006 0.000 1.067 1201 I CB 1.622 39.626 38.000 0.007 0.000 1.233 1201 I HN 0.647 nan 8.210 nan 0.000 0.431 1202 E N 4.436 124.634 120.200 -0.003 0.000 2.331 1202 E HA 0.473 4.821 4.350 -0.003 0.000 0.272 1202 E C 0.051 176.642 176.600 -0.015 0.000 1.036 1202 E CA -0.742 55.654 56.400 -0.007 0.000 0.864 1202 E CB 1.223 30.919 29.700 -0.008 0.000 1.035 1202 E HN 0.682 nan 8.360 nan 0.000 0.408 1203 A N 2.336 125.147 122.820 -0.016 0.000 2.563 1203 A HA 0.289 4.607 4.320 -0.003 0.000 0.256 1203 A C 1.290 178.849 177.584 -0.041 0.000 1.056 1203 A CA 0.949 52.971 52.037 -0.025 0.000 0.775 1203 A CB -0.968 18.019 19.000 -0.021 0.000 0.973 1203 A HN 0.879 nan 8.150 nan 0.000 0.516 1204 G N 1.532 110.296 108.800 -0.060 0.000 2.238 1204 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.217 1204 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.217 1204 G C 0.243 175.085 174.900 -0.098 0.000 0.996 1204 G CA 0.286 45.327 45.100 -0.099 0.000 0.632 1204 G HN 0.974 nan 8.290 nan 0.000 0.503 1205 E N 0.838 121.008 120.200 -0.050 0.000 2.404 1205 E HA 0.364 4.712 4.350 -0.003 0.000 0.261 1205 E C 0.370 176.970 176.600 -0.000 0.000 1.074 1205 E CA -0.199 56.188 56.400 -0.022 0.000 0.917 1205 E CB 0.317 30.010 29.700 -0.011 0.000 0.965 1205 E HN 0.418 nan 8.360 nan 0.000 0.433 1206 Q N 4.219 124.049 119.800 0.050 0.000 2.278 1206 Q HA 0.226 4.564 4.340 -0.003 0.000 0.257 1206 Q C -0.745 175.318 176.000 0.105 0.000 0.928 1206 Q CA -0.604 55.281 55.803 0.136 0.000 0.932 1206 Q CB 0.697 29.577 28.738 0.236 0.000 1.221 1206 Q HN 0.515 nan 8.270 nan 0.000 0.434 1207 L N 2.776 124.065 121.223 0.111 0.000 2.461 1207 L HA 0.511 4.849 4.340 -0.003 0.000 0.272 1207 L C 0.677 177.597 176.870 0.084 0.000 1.197 1207 L CA 0.080 54.961 54.840 0.068 0.000 0.836 1207 L CB 0.354 42.449 42.059 0.059 0.000 1.105 1207 L HN 0.841 nan 8.230 nan 0.000 0.477 1208 G N 1.681 110.512 108.800 0.051 0.000 2.632 1208 G HA2 0.626 4.584 3.960 -0.003 0.000 0.292 1208 G HA3 0.626 4.584 3.960 -0.003 0.000 0.292 1208 G C -1.698 173.270 174.900 0.114 0.000 1.465 1208 G CA -0.523 44.619 45.100 0.070 0.000 0.824 1208 G HN 0.575 nan 8.290 nan 0.000 0.509 1209 F N -0.756 119.181 119.950 -0.022 0.000 2.686 1209 F HA 0.737 5.262 4.527 -0.003 0.000 0.311 1209 F C -1.362 174.522 175.800 0.141 0.000 1.128 1209 F CA -1.415 56.604 58.000 0.030 0.000 0.946 1209 F CB 1.823 40.805 39.000 -0.030 0.000 1.336 1209 F HN 0.440 nan 8.300 nan 0.000 0.457 1210 D N 1.645 122.217 120.400 0.286 0.000 2.344 1210 D HA 0.116 4.754 4.640 -0.003 0.000 0.253 1210 D C 0.604 177.197 176.300 0.488 0.000 1.255 1210 D CA 0.112 54.311 54.000 0.331 0.000 0.894 1210 D CB 0.168 41.172 40.800 0.340 0.000 1.067 1210 D HN 0.505 nan 8.370 nan 0.000 0.492 1211 Y N 3.307 123.707 120.300 0.167 0.000 2.256 1211 Y HA 0.057 4.605 4.550 -0.003 0.000 0.288 1211 Y C 1.941 177.795 175.900 -0.078 0.000 1.155 1211 Y CA 1.026 58.984 58.100 -0.237 0.000 1.203 1211 Y CB -0.719 37.163 38.460 -0.962 0.000 0.980 1211 Y HN 0.662 nan 8.280 nan 0.000 0.530 1212 G N -1.391 107.576 108.800 0.279 0.000 2.603 1212 G HA2 0.028 3.986 3.960 -0.003 0.000 0.686 1212 G HA3 0.028 3.986 3.960 -0.003 0.000 0.686 1212 G C 0.625 175.691 174.900 0.278 0.000 1.286 1212 G CA 0.315 45.558 45.100 0.238 0.000 0.871 1212 G HN 0.327 nan 8.290 nan 0.000 0.568 1213 E N -0.046 120.289 120.200 0.226 0.000 2.031 1213 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 1213 E C 2.485 179.173 176.600 0.145 0.000 0.994 1213 E CA 2.426 58.957 56.400 0.218 0.000 0.800 1213 E CB -0.480 29.309 29.700 0.148 0.000 0.752 1213 E HN 1.055 nan 8.360 nan 0.000 0.447 1214 R N -1.154 119.390 120.500 0.074 0.000 2.103 1214 R HA -0.129 4.209 4.340 -0.003 0.000 0.242 1214 R C 2.245 178.532 176.300 -0.023 0.000 1.142 1214 R CA 2.013 58.123 56.100 0.016 0.000 0.960 1214 R CB -0.635 29.659 30.300 -0.011 0.000 0.858 1214 R HN 0.496 nan 8.270 nan 0.000 0.439 1215 F N -0.177 119.655 119.950 -0.197 0.000 2.026 1215 F HA -0.223 4.302 4.527 -0.003 0.000 0.296 1215 F C 1.535 177.060 175.800 -0.459 0.000 1.133 1215 F CA 2.053 59.823 58.000 -0.383 0.000 1.188 1215 F CB -0.607 38.068 39.000 -0.541 0.000 0.968 1215 F HN 0.074 nan 8.300 nan 0.000 0.476 1216 W N 0.583 121.826 121.300 -0.094 0.000 2.465 1216 W HA -0.110 4.548 4.660 -0.003 0.000 0.268 1216 W C 1.648 178.039 176.519 -0.214 0.000 1.242 1216 W CA 0.839 58.028 57.345 -0.261 0.000 1.248 1216 W CB -0.526 28.746 29.460 -0.314 0.000 1.118 1216 W HN 0.011 nan 8.180 nan 0.000 0.587 1217 D N -0.457 119.965 120.400 0.036 0.000 2.363 1217 D HA 0.005 4.643 4.640 -0.003 0.000 0.226 1217 D C 1.656 177.896 176.300 -0.101 0.000 1.020 1217 D CA 0.990 54.989 54.000 -0.002 0.000 0.892 1217 D CB -0.056 40.753 40.800 0.015 0.000 0.900 1217 D HN 0.221 nan 8.370 nan 0.000 0.531 1218 I N -0.686 119.749 120.570 -0.225 0.000 4.033 1218 I HA 0.036 4.204 4.170 -0.003 0.000 0.296 1218 I C 1.604 177.478 176.117 -0.405 0.000 1.210 1218 I CA 0.004 61.133 61.300 -0.285 0.000 1.341 1218 I CB 0.513 38.327 38.000 -0.309 0.000 1.369 1218 I HN -0.233 nan 8.210 nan 0.000 0.453 1219 K N 1.279 121.273 120.400 -0.678 0.000 2.361 1219 K HA 0.260 4.578 4.320 -0.003 0.000 0.194 1219 K C 1.783 177.934 176.600 -0.749 0.000 1.032 1219 K CA 0.616 56.381 56.287 -0.870 0.000 1.048 1219 K CB 0.147 31.757 32.500 -1.483 0.000 0.842 1219 K HN 0.272 nan 8.250 nan 0.000 0.526 1220 G N 2.988 111.597 108.800 -0.319 0.000 2.462 1220 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.220 1220 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.220 1220 G C 1.440 176.259 174.900 -0.135 0.000 1.121 1220 G CA 0.851 45.930 45.100 -0.035 0.000 0.758 1220 G HN 0.418 nan 8.290 nan 0.000 0.559 1221 K N -0.556 119.739 120.400 -0.175 0.000 2.356 1221 K HA 0.400 4.718 4.320 -0.003 0.000 0.195 1221 K C 2.323 178.860 176.600 -0.105 0.000 1.037 1221 K CA 0.828 57.048 56.287 -0.110 0.000 1.014 1221 K CB -0.397 32.052 32.500 -0.084 0.000 0.815 1221 K HN 0.248 nan 8.250 nan 0.000 0.507 1222 L N 1.024 122.132 121.223 -0.193 0.000 2.395 1222 L HA 0.257 4.594 4.340 -0.003 0.000 0.218 1222 L C 0.871 177.821 176.870 0.133 0.000 1.130 1222 L CA 0.870 55.678 54.840 -0.054 0.000 0.826 1222 L CB -1.119 40.906 42.059 -0.057 0.000 0.941 1222 L HN 0.470 nan 8.230 nan 0.000 0.451 1223 F N -4.652 115.322 119.950 0.041 0.000 2.952 1223 F HA 0.669 5.194 4.527 -0.003 0.000 0.329 1223 F C -0.418 175.473 175.800 0.151 0.000 1.137 1223 F CA -1.293 56.754 58.000 0.077 0.000 0.889 1223 F CB 0.066 39.111 39.000 0.075 0.000 1.335 1223 F HN 0.198 nan 8.300 nan 0.000 0.449 1224 S N 0.264 116.209 115.700 0.408 0.000 2.549 1224 S HA 0.611 5.079 4.470 -0.003 0.000 0.297 1224 S C -0.339 174.483 174.600 0.370 0.000 1.115 1224 S CA -0.586 57.761 58.200 0.245 0.000 1.059 1224 S CB 1.093 64.351 63.200 0.098 0.000 1.046 1224 S HN 1.414 nan 8.310 nan 0.000 0.506 1225 C N 2.013 121.365 119.300 0.086 0.000 2.590 1225 C HA 0.536 4.994 4.460 -0.003 0.000 0.411 1225 C C 1.456 176.490 174.990 0.074 0.000 1.420 1225 C CA 0.692 59.758 59.018 0.081 0.000 1.643 1225 C CB -1.174 26.350 27.740 -0.360 0.000 2.528 1225 C HN 0.965 nan 8.230 nan 0.000 0.606 1226 R N 4.150 124.713 120.500 0.104 0.000 2.694 1226 R HA 0.260 4.598 4.340 -0.003 0.000 0.334 1226 R C 1.312 177.584 176.300 -0.045 0.000 1.143 1226 R CA 0.590 56.699 56.100 0.015 0.000 1.073 1226 R CB -1.526 28.778 30.300 0.006 0.000 1.366 1226 R HN 1.247 nan 8.270 nan 0.000 0.577 1227 C N -2.303 116.941 119.300 -0.092 0.000 2.432 1227 C HA 0.341 4.799 4.460 -0.003 0.000 0.280 1227 C C 2.098 176.919 174.990 -0.282 0.000 1.353 1227 C CA 0.722 59.578 59.018 -0.269 0.000 1.766 1227 C CB -0.589 26.880 27.740 -0.452 0.000 1.924 1227 C HN 1.446 nan 8.230 nan 0.000 0.509 1228 G N 0.858 109.559 108.800 -0.164 0.000 2.160 1228 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.244 1228 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.244 1228 G C 0.098 174.946 174.900 -0.086 0.000 1.022 1228 G CA 0.639 45.678 45.100 -0.102 0.000 0.741 1228 G HN 1.264 nan 8.290 nan 0.000 0.508 1229 S N -0.100 115.529 115.700 -0.119 0.000 2.499 1229 S HA 0.639 5.107 4.470 -0.003 0.000 0.279 1229 S C -0.208 174.378 174.600 -0.024 0.000 1.219 1229 S CA -0.829 57.353 58.200 -0.030 0.000 1.062 1229 S CB 1.478 64.676 63.200 -0.003 0.000 0.978 1229 S HN -0.002 nan 8.310 nan 0.000 0.489 1230 P HA -0.035 nan 4.420 nan 0.000 0.221 1230 P C 0.208 177.496 177.300 -0.021 0.000 1.145 1230 P CA 1.191 64.284 63.100 -0.011 0.000 0.795 1230 P CB 0.123 31.824 31.700 0.001 0.000 0.775 1231 K N -1.765 118.626 120.400 -0.015 0.000 2.437 1231 K HA 0.126 4.444 4.320 -0.003 0.000 0.205 1231 K C 0.114 176.681 176.600 -0.056 0.000 1.026 1231 K CA -0.387 55.884 56.287 -0.028 0.000 1.153 1231 K CB -0.296 32.200 32.500 -0.007 0.000 0.863 1231 K HN 0.105 nan 8.250 nan 0.000 0.502 1232 C N 2.010 121.268 119.300 -0.070 0.000 2.437 1232 C HA 0.007 4.465 4.460 -0.003 0.000 0.399 1232 C C 1.116 175.991 174.990 -0.192 0.000 1.478 1232 C CA 0.189 59.140 59.018 -0.111 0.000 1.538 1232 C CB -0.572 27.099 27.740 -0.116 0.000 2.506 1232 C HN 0.511 nan 8.230 nan 0.000 0.603 1233 R N 2.518 122.821 120.500 -0.328 0.000 2.552 1233 R HA 0.184 4.521 4.340 -0.003 0.000 0.314 1233 R C 0.152 175.884 176.300 -0.947 0.000 1.041 1233 R CA 0.115 55.888 56.100 -0.546 0.000 1.076 1233 R CB 0.048 30.014 30.300 -0.557 0.000 1.290 1233 R HN 0.900 nan 8.270 nan 0.000 0.563 1234 H N -1.680 117.154 119.070 -0.393 0.000 3.367 1234 H HA 0.148 4.702 4.556 -0.003 0.000 0.257 1234 H C 0.166 175.245 175.328 -0.415 0.000 1.201 1234 H CA -0.217 55.484 56.048 -0.578 0.000 1.102 1234 H CB 0.956 29.890 29.762 -1.380 0.000 1.656 1234 H HN 0.086 nan 8.280 nan 0.000 0.662 1235 S N 0.000 115.584 115.700 -0.194 0.000 2.498 1235 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 1235 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 1235 S CB 0.000 63.153 63.200 -0.079 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517