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 3mo5_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 0.000 176.142 176.117 0.041 0.000 1.063 978 I CA 0.000 61.326 61.300 0.044 0.000 1.566 978 I CB 0.000 38.016 38.000 0.026 0.000 1.214 979 V N 0.238 120.185 119.914 0.056 0.000 3.406 979 V HA 0.555 4.672 4.120 -0.003 0.000 0.263 979 V C 0.770 176.872 176.094 0.013 0.000 1.172 979 V CA 0.966 63.293 62.300 0.045 0.000 1.140 979 V CB 0.254 32.124 31.823 0.078 0.000 0.784 979 V HN 1.931 nan 8.190 nan 0.000 0.467 980 S N -0.453 115.249 115.700 0.003 0.000 2.566 980 S HA 0.489 4.957 4.470 -0.003 0.000 0.273 980 S C 0.559 175.148 174.600 -0.018 0.000 1.157 980 S CA -0.751 57.437 58.200 -0.020 0.000 0.938 980 S CB 1.861 65.033 63.200 -0.047 0.000 1.087 980 S HN 0.373 nan 8.310 nan 0.000 0.474 981 R N 1.782 122.268 120.500 -0.022 0.000 2.115 981 R HA 0.106 4.444 4.340 -0.003 0.000 0.226 981 R C -0.420 175.860 176.300 -0.033 0.000 1.100 981 R CA 0.779 56.867 56.100 -0.022 0.000 0.980 981 R CB -0.022 30.265 30.300 -0.021 0.000 0.875 981 R HN 0.620 nan 8.270 nan 0.000 0.445 982 D N -0.625 119.744 120.400 -0.051 0.000 2.400 982 D HA 0.024 4.662 4.640 -0.003 0.000 0.197 982 D C 0.550 176.774 176.300 -0.127 0.000 1.295 982 D CA -0.366 53.587 54.000 -0.078 0.000 0.878 982 D CB 0.817 41.573 40.800 -0.072 0.000 1.659 982 D HN 0.060 nan 8.370 nan 0.000 0.546 983 I N 0.797 121.275 120.570 -0.154 0.000 2.756 983 I HA 0.101 4.269 4.170 -0.003 0.000 0.262 983 I C 1.439 177.235 176.117 -0.535 0.000 1.225 983 I CA 0.984 62.161 61.300 -0.204 0.000 1.472 983 I CB 0.005 37.972 38.000 -0.054 0.000 1.094 983 I HN 0.256 nan 8.210 nan 0.000 0.454 984 A N 1.208 123.650 122.820 -0.630 0.000 2.251 984 A HA 0.184 4.501 4.320 -0.003 0.000 0.209 984 A C 1.479 178.936 177.584 -0.212 0.000 1.187 984 A CA -0.157 51.380 52.037 -0.833 0.000 0.823 984 A CB -0.386 18.302 19.000 -0.520 0.000 0.846 984 A HN 0.532 nan 8.150 nan 0.000 0.486 985 R N -2.066 118.355 120.500 -0.132 0.000 3.627 985 R HA -0.241 4.097 4.340 -0.003 0.000 0.281 985 R C 1.010 177.324 176.300 0.025 0.000 1.140 985 R CA 0.525 56.622 56.100 -0.005 0.000 0.761 985 R CB -2.538 27.806 30.300 0.073 0.000 1.181 985 R HN 1.556 nan 8.270 nan 0.000 0.472 986 G N -1.587 107.199 108.800 -0.024 0.000 2.157 986 G HA2 -0.381 3.577 3.960 -0.003 0.000 0.248 986 G HA3 -0.381 3.577 3.960 -0.003 0.000 0.248 986 G C 0.334 175.172 174.900 -0.102 0.000 0.979 986 G CA 0.425 45.484 45.100 -0.069 0.000 0.650 986 G HN 0.451 nan 8.290 nan 0.000 0.529 987 Y N 1.000 121.278 120.300 -0.037 0.000 2.519 987 Y HA 0.224 4.772 4.550 -0.003 0.000 0.287 987 Y C 1.728 177.650 175.900 0.036 0.000 1.128 987 Y CA 1.113 59.222 58.100 0.015 0.000 1.282 987 Y CB 0.378 38.877 38.460 0.065 0.000 1.027 987 Y HN 0.280 nan 8.280 nan 0.000 0.551 988 E N -0.329 119.952 120.200 0.135 0.000 2.254 988 E HA 0.220 4.568 4.350 -0.003 0.000 0.261 988 E C 0.781 177.411 176.600 0.051 0.000 1.051 988 E CA -0.475 55.990 56.400 0.109 0.000 0.902 988 E CB 0.712 30.473 29.700 0.101 0.000 1.168 988 E HN 0.213 nan 8.360 nan 0.000 0.423 989 R N 0.082 120.612 120.500 0.051 0.000 2.148 989 R HA -0.040 4.298 4.340 -0.003 0.000 0.227 989 R C 0.605 176.914 176.300 0.015 0.000 1.103 989 R CA 0.916 57.033 56.100 0.028 0.000 0.983 989 R CB -0.428 29.894 30.300 0.037 0.000 0.874 989 R HN 0.343 nan 8.270 nan 0.000 0.451 990 I N -3.482 117.098 120.570 0.017 0.000 2.802 990 I HA 0.440 4.608 4.170 -0.003 0.000 0.298 990 I C -2.959 173.159 176.117 0.002 0.000 1.176 990 I CA -3.731 57.572 61.300 0.006 0.000 1.025 990 I CB 1.618 39.623 38.000 0.008 0.000 1.243 990 I HN -0.310 nan 8.210 nan 0.000 0.424 991 P HA 0.350 nan 4.420 nan 0.000 0.269 991 P C -0.733 176.560 177.300 -0.011 0.000 1.217 991 P CA 0.142 63.230 63.100 -0.021 0.000 0.783 991 P CB 0.426 32.113 31.700 -0.022 0.000 0.898 992 I N 2.793 123.349 120.570 -0.024 0.000 2.595 992 I HA 0.252 4.420 4.170 -0.003 0.000 0.275 992 I C -2.393 173.718 176.117 -0.011 0.000 1.092 992 I CA -2.433 58.867 61.300 0.001 0.000 1.145 992 I CB 1.618 39.633 38.000 0.025 0.000 1.276 992 I HN 0.112 nan 8.210 nan 0.000 0.497 993 P HA 0.010 nan 4.420 nan 0.000 0.270 993 P C -0.685 176.625 177.300 0.016 0.000 1.223 993 P CA -0.292 62.809 63.100 0.002 0.000 0.785 993 P CB 0.753 32.460 31.700 0.011 0.000 0.923 994 C N 3.734 123.041 119.300 0.012 0.000 2.322 994 C HA 0.656 5.114 4.460 -0.003 0.000 0.324 994 C C -0.339 174.706 174.990 0.092 0.000 1.249 994 C CA -0.354 58.683 59.018 0.031 0.000 1.453 994 C CB -0.777 26.927 27.740 -0.061 0.000 2.145 994 C HN 0.491 nan 8.230 nan 0.000 0.466 995 V N 4.387 124.397 119.914 0.159 0.000 2.919 995 V HA 0.744 4.862 4.120 -0.003 0.000 0.316 995 V C -0.740 175.483 176.094 0.215 0.000 1.077 995 V CA -0.455 61.938 62.300 0.154 0.000 0.977 995 V CB 2.018 33.908 31.823 0.111 0.000 1.039 995 V HN 0.857 nan 8.190 nan 0.000 0.441 996 N N 1.863 120.649 118.700 0.144 0.000 2.558 996 N HA 0.639 5.377 4.740 -0.003 0.000 0.285 996 N C -0.183 175.353 175.510 0.043 0.000 1.112 996 N CA 0.281 53.385 53.050 0.091 0.000 0.857 996 N CB 1.981 40.533 38.487 0.109 0.000 1.376 996 N HN 1.099 nan 8.380 nan 0.000 0.526 997 A N 2.461 125.297 122.820 0.027 0.000 2.470 997 A HA 0.287 4.605 4.320 -0.003 0.000 0.251 997 A C 0.991 178.569 177.584 -0.010 0.000 1.245 997 A CA 0.047 52.092 52.037 0.012 0.000 0.932 997 A CB 0.294 19.304 19.000 0.017 0.000 1.037 997 A HN 0.381 nan 8.150 nan 0.000 0.522 998 V N 0.453 120.345 119.914 -0.037 0.000 2.484 998 V HA 0.091 4.208 4.120 -0.003 0.000 0.236 998 V C 1.062 177.122 176.094 -0.056 0.000 1.062 998 V CA 1.698 63.963 62.300 -0.059 0.000 1.081 998 V CB -0.137 31.621 31.823 -0.109 0.000 0.751 998 V HN 0.787 nan 8.190 nan 0.000 0.484 999 D N -1.349 119.010 120.400 -0.070 0.000 2.961 999 D HA 0.221 4.858 4.640 -0.003 0.000 0.257 999 D C 0.607 176.897 176.300 -0.017 0.000 1.211 999 D CA 0.485 54.458 54.000 -0.045 0.000 1.066 999 D CB 0.609 41.374 40.800 -0.058 0.000 1.291 999 D HN 0.109 nan 8.370 nan 0.000 0.629 1000 S N -2.050 113.649 115.700 -0.000 0.000 2.578 1000 S HA 0.173 4.641 4.470 -0.003 0.000 0.231 1000 S C 0.132 174.766 174.600 0.056 0.000 0.994 1000 S CA -0.565 57.650 58.200 0.026 0.000 0.956 1000 S CB -0.261 62.952 63.200 0.022 0.000 0.870 1000 S HN 0.316 nan 8.310 nan 0.000 0.494 1001 E N 3.707 123.945 120.200 0.064 0.000 2.414 1001 E HA 0.279 4.627 4.350 -0.003 0.000 0.263 1001 E C -2.314 174.422 176.600 0.227 0.000 1.000 1001 E CA -1.634 54.849 56.400 0.139 0.000 0.914 1001 E CB 0.195 29.990 29.700 0.158 0.000 0.948 1001 E HN 0.278 nan 8.360 nan 0.000 0.444 1002 P HA 0.015 nan 4.420 nan 0.000 0.274 1002 P C -0.059 177.345 177.300 0.174 0.000 1.260 1002 P CA -0.505 62.686 63.100 0.151 0.000 0.793 1002 P CB 0.520 32.270 31.700 0.083 0.000 1.048 1003 C N 1.565 120.872 119.300 0.011 0.000 2.652 1003 C HA 0.281 4.739 4.460 -0.003 0.000 0.412 1003 C C -2.066 172.736 174.990 -0.314 0.000 1.294 1003 C CA -1.322 57.536 59.018 -0.267 0.000 2.127 1003 C CB -1.185 26.437 27.740 -0.196 0.000 2.691 1003 C HN 0.446 nan 8.230 nan 0.000 0.615 1004 P HA 0.080 nan 4.420 nan 0.000 0.264 1004 P C -0.025 177.288 177.300 0.022 0.000 1.183 1004 P CA 0.675 63.622 63.100 -0.256 0.000 0.763 1004 P CB 0.560 32.045 31.700 -0.358 0.000 0.807 1005 S N 0.096 115.831 115.700 0.059 0.000 2.993 1005 S HA 0.029 4.497 4.470 -0.003 0.000 0.257 1005 S C 0.479 175.070 174.600 -0.015 0.000 0.997 1005 S CA -0.533 57.652 58.200 -0.025 0.000 1.191 1005 S CB -0.688 62.482 63.200 -0.050 0.000 1.143 1005 S HN 0.435 nan 8.310 nan 0.000 0.655 1006 N N 1.931 120.697 118.700 0.111 0.000 2.597 1006 N HA 0.228 4.966 4.740 -0.003 0.000 0.269 1006 N C -0.287 175.290 175.510 0.113 0.000 1.204 1006 N CA -0.401 52.696 53.050 0.077 0.000 0.947 1006 N CB -0.846 37.685 38.487 0.073 0.000 1.258 1006 N HN 0.800 nan 8.380 nan 0.000 0.508 1007 Y N -3.004 117.228 120.300 -0.114 0.000 2.702 1007 Y HA 0.558 5.106 4.550 -0.003 0.000 0.336 1007 Y C -1.565 174.254 175.900 -0.134 0.000 1.203 1007 Y CA -1.576 56.412 58.100 -0.188 0.000 1.072 1007 Y CB 0.591 38.881 38.460 -0.283 0.000 1.327 1007 Y HN -0.130 nan 8.280 nan 0.000 0.456 1008 K N 1.815 122.023 120.400 -0.318 0.000 2.235 1008 K HA 0.371 4.689 4.320 -0.003 0.000 0.266 1008 K C -1.999 174.535 176.600 -0.110 0.000 0.980 1008 K CA -0.698 55.419 56.287 -0.283 0.000 0.849 1008 K CB 0.612 33.043 32.500 -0.116 0.000 1.098 1008 K HN 0.733 nan 8.250 nan 0.000 0.445 1009 Y N 4.839 124.979 120.300 -0.266 0.000 2.335 1009 Y HA 0.409 4.957 4.550 -0.003 0.000 0.331 1009 Y C -0.461 175.411 175.900 -0.046 0.000 1.094 1009 Y CA -0.183 57.914 58.100 -0.004 0.000 1.253 1009 Y CB 0.713 39.169 38.460 -0.007 0.000 1.203 1009 Y HN 0.361 nan 8.280 nan 0.000 0.508 1010 V N 2.320 122.104 119.914 -0.216 0.000 2.789 1010 V HA 0.412 4.530 4.120 -0.003 0.000 0.311 1010 V C 0.110 176.089 176.094 -0.192 0.000 1.073 1010 V CA -0.139 62.079 62.300 -0.135 0.000 0.921 1010 V CB 1.402 33.163 31.823 -0.103 0.000 1.009 1010 V HN 0.830 nan 8.190 nan 0.000 0.426 1011 S N 1.346 117.037 115.700 -0.015 0.000 2.503 1011 S HA 0.234 4.702 4.470 -0.003 0.000 0.217 1011 S C 0.570 175.177 174.600 0.012 0.000 0.999 1011 S CA -0.058 58.198 58.200 0.093 0.000 0.914 1011 S CB -0.102 63.240 63.200 0.238 0.000 0.782 1011 S HN 0.823 nan 8.310 nan 0.000 0.520 1012 Q N 1.395 121.175 119.800 -0.034 0.000 2.423 1012 Q HA 0.456 4.794 4.340 -0.003 0.000 0.278 1012 Q C -1.115 174.841 176.000 -0.074 0.000 1.097 1012 Q CA -0.741 55.039 55.803 -0.039 0.000 0.809 1012 Q CB 1.122 29.850 28.738 -0.017 0.000 1.391 1012 Q HN 0.196 nan 8.270 nan 0.000 0.428 1013 N N 0.656 119.316 118.700 -0.068 0.000 2.395 1013 N HA 0.110 4.848 4.740 -0.003 0.000 0.246 1013 N C 0.075 175.527 175.510 -0.097 0.000 1.246 1013 N CA 0.333 53.339 53.050 -0.073 0.000 0.879 1013 N CB 0.429 38.887 38.487 -0.049 0.000 1.098 1013 N HN 0.675 nan 8.380 nan 0.000 0.444 1014 C N -1.003 118.225 119.300 -0.119 0.000 3.154 1014 C HA 0.876 5.334 4.460 -0.003 0.000 0.312 1014 C C -0.107 174.783 174.990 -0.167 0.000 1.349 1014 C CA -0.979 57.934 59.018 -0.174 0.000 1.518 1014 C CB 0.877 28.452 27.740 -0.274 0.000 1.934 1014 C HN 0.520 nan 8.230 nan 0.000 0.462 1015 V N -0.852 118.952 119.914 -0.183 0.000 2.914 1015 V HA 0.880 4.998 4.120 -0.003 0.000 0.314 1015 V C 0.234 176.231 176.094 -0.161 0.000 1.084 1015 V CA 0.224 62.441 62.300 -0.138 0.000 0.963 1015 V CB 1.499 33.249 31.823 -0.121 0.000 1.025 1015 V HN 1.261 nan 8.190 nan 0.000 0.432 1016 T N -1.007 113.486 114.554 -0.102 0.000 3.293 1016 T HA 0.649 4.997 4.350 -0.003 0.000 0.276 1016 T C 0.238 174.912 174.700 -0.043 0.000 1.003 1016 T CA 0.319 62.366 62.100 -0.089 0.000 0.916 1016 T CB -0.893 67.948 68.868 -0.045 0.000 1.134 1016 T HN 1.828 nan 8.240 nan 0.000 0.530 1017 S N -0.491 115.182 115.700 -0.043 0.000 2.671 1017 S HA 0.655 5.123 4.470 -0.003 0.000 0.270 1017 S C -3.351 171.231 174.600 -0.031 0.000 1.166 1017 S CA -1.149 57.038 58.200 -0.021 0.000 0.868 1017 S CB -0.035 63.170 63.200 0.010 0.000 1.190 1017 S HN 0.122 nan 8.310 nan 0.000 0.494 1018 P HA 0.705 nan 4.420 nan 0.000 0.276 1018 P C -1.237 176.045 177.300 -0.029 0.000 1.244 1018 P CA -0.316 62.769 63.100 -0.026 0.000 0.801 1018 P CB 0.354 32.050 31.700 -0.006 0.000 1.006 1019 M N 2.253 121.810 119.600 -0.072 0.000 2.272 1019 M HA 0.220 4.698 4.480 -0.003 0.000 0.240 1019 M C -1.116 175.085 176.300 -0.166 0.000 0.991 1019 M CA -0.503 54.721 55.300 -0.126 0.000 1.008 1019 M CB 0.755 33.211 32.600 -0.239 0.000 2.221 1019 M HN 0.045 nan 8.290 nan 0.000 0.469 1020 N N 4.715 123.368 118.700 -0.077 0.000 3.254 1020 N HA 0.308 5.046 4.740 -0.003 0.000 0.308 1020 N C -0.930 174.539 175.510 -0.068 0.000 1.281 1020 N CA 0.108 53.127 53.050 -0.050 0.000 1.212 1020 N CB -0.314 38.189 38.487 0.028 0.000 1.478 1020 N HN 0.732 nan 8.380 nan 0.000 0.548 1021 I N 0.023 120.439 120.570 -0.257 0.000 2.588 1021 I HA -0.028 4.140 4.170 -0.003 0.000 0.283 1021 I C 0.622 176.666 176.117 -0.123 0.000 1.119 1021 I CA -0.276 60.835 61.300 -0.314 0.000 1.419 1021 I CB 0.432 38.063 38.000 -0.616 0.000 1.394 1021 I HN 0.273 nan 8.210 nan 0.000 0.562 1022 D N 6.427 126.816 120.400 -0.019 0.000 2.359 1022 D HA 0.083 4.721 4.640 -0.003 0.000 0.250 1022 D C 0.429 176.762 176.300 0.054 0.000 1.264 1022 D CA 0.119 54.155 54.000 0.060 0.000 0.911 1022 D CB 0.381 41.283 40.800 0.170 0.000 1.056 1022 D HN 0.357 nan 8.370 nan 0.000 0.499 1023 R N 2.678 123.189 120.500 0.018 0.000 2.586 1023 R HA 0.119 4.457 4.340 -0.003 0.000 0.336 1023 R C 0.346 176.661 176.300 0.025 0.000 1.060 1023 R CA -0.567 55.565 56.100 0.053 0.000 1.079 1023 R CB 0.107 30.419 30.300 0.020 0.000 1.317 1023 R HN 0.254 nan 8.270 nan 0.000 0.568 1024 N N 2.115 120.783 118.700 -0.052 0.000 2.427 1024 N HA -0.047 4.691 4.740 -0.003 0.000 0.269 1024 N C 0.956 176.415 175.510 -0.085 0.000 1.235 1024 N CA 0.246 53.181 53.050 -0.192 0.000 0.934 1024 N CB 0.700 38.797 38.487 -0.649 0.000 1.121 1024 N HN 0.256 nan 8.380 nan 0.000 0.480 1025 I N 3.130 123.690 120.570 -0.016 0.000 2.454 1025 I HA -0.262 3.906 4.170 -0.003 0.000 0.254 1025 I C 1.734 177.867 176.117 0.027 0.000 1.156 1025 I CA 1.306 62.629 61.300 0.037 0.000 1.433 1025 I CB 0.008 38.045 38.000 0.062 0.000 1.082 1025 I HN 0.672 nan 8.210 nan 0.000 0.432 1026 T N -3.770 110.784 114.554 -0.000 0.000 3.085 1026 T HA -0.128 4.220 4.350 -0.003 0.000 0.263 1026 T C 1.485 176.311 174.700 0.210 0.000 1.127 1026 T CA 0.941 63.087 62.100 0.077 0.000 1.103 1026 T CB -0.707 68.197 68.868 0.060 0.000 0.921 1026 T HN 0.540 nan 8.240 nan 0.000 0.510 1027 H N -0.117 118.992 119.070 0.065 0.000 2.551 1027 H HA 0.360 4.914 4.556 -0.003 0.000 0.266 1027 H C 0.379 175.749 175.328 0.070 0.000 0.964 1027 H CA -0.537 55.547 56.048 0.060 0.000 1.180 1027 H CB 0.177 29.975 29.762 0.060 0.000 1.408 1027 H HN 0.290 nan 8.280 nan 0.000 0.563 1028 L N 2.310 123.657 121.223 0.207 0.000 2.416 1028 L HA 0.034 4.372 4.340 -0.003 0.000 0.272 1028 L C 0.147 177.123 176.870 0.176 0.000 1.161 1028 L CA 0.177 55.117 54.840 0.167 0.000 0.845 1028 L CB 0.894 43.018 42.059 0.109 0.000 1.119 1028 L HN 0.215 nan 8.230 nan 0.000 0.464 1029 Q N 3.023 122.871 119.800 0.079 0.000 2.235 1029 Q HA 0.432 4.770 4.340 -0.003 0.000 0.250 1029 Q C -1.319 174.694 176.000 0.021 0.000 0.909 1029 Q CA -0.350 55.420 55.803 -0.056 0.000 0.910 1029 Q CB 1.763 30.409 28.738 -0.152 0.000 1.223 1029 Q HN 0.484 nan 8.270 nan 0.000 0.432 1030 Y N -1.569 118.712 120.300 -0.032 0.000 2.689 1030 Y HA 0.705 5.253 4.550 -0.003 0.000 0.333 1030 Y C -0.735 175.156 175.900 -0.015 0.000 1.190 1030 Y CA -1.715 56.373 58.100 -0.021 0.000 1.063 1030 Y CB 0.413 38.853 38.460 -0.034 0.000 1.294 1030 Y HN 0.750 nan 8.280 nan 0.000 0.466 1031 C N 0.121 119.547 119.300 0.211 0.000 2.486 1031 C HA 0.848 5.306 4.460 -0.003 0.000 0.348 1031 C C 0.762 175.891 174.990 0.232 0.000 1.203 1031 C CA -0.109 58.980 59.018 0.117 0.000 1.911 1031 C CB 1.040 28.827 27.740 0.079 0.000 2.340 1031 C HN 1.296 nan 8.230 nan 0.000 0.511 1032 V N -1.856 118.141 119.914 0.138 0.000 3.085 1032 V HA 0.276 4.394 4.120 -0.003 0.000 0.345 1032 V C 0.613 176.767 176.094 0.100 0.000 1.397 1032 V CA -0.340 62.046 62.300 0.144 0.000 1.165 1032 V CB -1.888 30.011 31.823 0.127 0.000 1.153 1032 V HN 0.999 nan 8.190 nan 0.000 0.495 1033 C N 2.030 121.385 119.300 0.092 0.000 2.550 1033 C HA 0.166 4.624 4.460 -0.003 0.000 0.406 1033 C C 2.031 177.078 174.990 0.096 0.000 1.366 1033 C CA 0.640 59.705 59.018 0.079 0.000 1.712 1033 C CB -0.422 27.364 27.740 0.076 0.000 2.613 1033 C HN 0.831 nan 8.230 nan 0.000 0.608 1034 I N -0.541 120.075 120.570 0.076 0.000 4.018 1034 I HA 0.245 4.413 4.170 -0.003 0.000 0.337 1034 I C 0.460 176.613 176.117 0.061 0.000 1.327 1034 I CA -0.019 61.332 61.300 0.084 0.000 1.100 1034 I CB -0.368 37.669 38.000 0.062 0.000 1.025 1034 I HN 0.663 nan 8.210 nan 0.000 0.396 1035 D N 1.137 121.565 120.400 0.047 0.000 2.535 1035 D HA 0.073 4.711 4.640 -0.003 0.000 0.240 1035 D C 0.154 176.468 176.300 0.023 0.000 1.200 1035 D CA -0.113 53.894 54.000 0.013 0.000 1.088 1035 D CB -0.264 40.540 40.800 0.006 0.000 1.197 1035 D HN 0.159 nan 8.370 nan 0.000 0.620 1036 D N -1.194 119.210 120.400 0.008 0.000 2.561 1036 D HA 0.091 4.729 4.640 -0.003 0.000 0.232 1036 D C 0.027 176.357 176.300 0.050 0.000 1.198 1036 D CA -0.794 53.221 54.000 0.024 0.000 0.826 1036 D CB -1.317 39.480 40.800 -0.004 0.000 0.992 1036 D HN 0.444 nan 8.370 nan 0.000 0.490 1037 C N 0.717 120.050 119.300 0.055 0.000 4.268 1037 C HA -0.143 4.315 4.460 -0.003 0.000 0.299 1037 C C 1.568 176.583 174.990 0.042 0.000 1.429 1037 C CA 0.904 59.956 59.018 0.056 0.000 2.018 1037 C CB -3.218 24.572 27.740 0.082 0.000 1.277 1037 C HN 0.628 nan 8.230 nan 0.000 0.767 1038 S N -1.538 114.178 115.700 0.026 0.000 2.554 1038 S HA 0.358 4.826 4.470 -0.003 0.000 0.226 1038 S C 0.385 174.984 174.600 -0.001 0.000 0.980 1038 S CA 0.474 58.683 58.200 0.016 0.000 0.939 1038 S CB 0.282 63.492 63.200 0.017 0.000 0.832 1038 S HN 1.157 nan 8.310 nan 0.000 0.486 1039 S N 0.498 116.196 115.700 -0.003 0.000 2.690 1039 S HA 0.543 5.011 4.470 -0.003 0.000 0.291 1039 S C 0.807 175.391 174.600 -0.027 0.000 1.138 1039 S CA -0.185 58.007 58.200 -0.013 0.000 1.013 1039 S CB 1.522 64.718 63.200 -0.007 0.000 1.053 1039 S HN 0.117 nan 8.310 nan 0.000 0.539 1040 S N 0.931 116.610 115.700 -0.035 0.000 2.547 1040 S HA -0.037 4.431 4.470 -0.003 0.000 0.235 1040 S C 1.072 175.645 174.600 -0.044 0.000 0.980 1040 S CA 0.948 59.119 58.200 -0.049 0.000 0.941 1040 S CB -0.955 62.216 63.200 -0.048 0.000 0.763 1040 S HN 0.748 nan 8.310 nan 0.000 0.532 1041 N N 0.614 119.296 118.700 -0.030 0.000 2.446 1041 N HA 0.073 4.811 4.740 -0.003 0.000 0.179 1041 N C 0.491 175.986 175.510 -0.026 0.000 1.054 1041 N CA 0.241 53.275 53.050 -0.027 0.000 0.905 1041 N CB -0.521 37.957 38.487 -0.015 0.000 0.973 1041 N HN 0.352 nan 8.380 nan 0.000 0.448 1042 C N 1.702 120.990 119.300 -0.019 0.000 2.531 1042 C HA 0.000 4.458 4.460 -0.003 0.000 0.401 1042 C C 2.191 177.164 174.990 -0.028 0.000 1.473 1042 C CA -0.471 58.542 59.018 -0.008 0.000 1.472 1042 C CB -1.248 26.497 27.740 0.008 0.000 2.429 1042 C HN 0.430 nan 8.230 nan 0.000 0.620 1043 M N 5.627 125.205 119.600 -0.038 0.000 2.149 1043 M HA -0.075 4.403 4.480 -0.003 0.000 0.261 1043 M C 1.909 178.168 176.300 -0.069 0.000 1.064 1043 M CA 2.354 57.608 55.300 -0.076 0.000 1.102 1043 M CB -0.807 31.722 32.600 -0.118 0.000 1.369 1043 M HN 0.786 nan 8.290 nan 0.000 0.408 1044 C N 0.092 119.384 119.300 -0.013 0.000 2.440 1044 C HA 0.099 4.557 4.460 -0.003 0.000 0.278 1044 C C 2.749 177.766 174.990 0.045 0.000 1.295 1044 C CA 0.576 59.617 59.018 0.037 0.000 1.738 1044 C CB -2.135 25.671 27.740 0.109 0.000 1.987 1044 C HN 0.773 nan 8.230 nan 0.000 0.492 1045 G N -0.146 108.659 108.800 0.007 0.000 2.408 1045 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.217 1045 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.217 1045 G C 1.653 176.514 174.900 -0.066 0.000 1.150 1045 G CA 0.524 45.600 45.100 -0.039 0.000 0.776 1045 G HN 0.513 nan 8.290 nan 0.000 0.542 1046 Q N 0.132 119.890 119.800 -0.070 0.000 2.084 1046 Q HA 0.039 4.377 4.340 -0.003 0.000 0.202 1046 Q C 2.738 178.692 176.000 -0.077 0.000 0.978 1046 Q CA 0.720 56.474 55.803 -0.081 0.000 0.844 1046 Q CB -0.420 28.265 28.738 -0.089 0.000 0.898 1046 Q HN 0.494 nan 8.270 nan 0.000 0.426 1047 L N 0.392 121.544 121.223 -0.119 0.000 2.191 1047 L HA -0.113 4.225 4.340 -0.003 0.000 0.212 1047 L C 1.862 178.744 176.870 0.020 0.000 1.103 1047 L CA 0.816 55.513 54.840 -0.239 0.000 0.769 1047 L CB -0.157 41.533 42.059 -0.614 0.000 0.908 1047 L HN 0.039 nan 8.230 nan 0.000 0.438 1048 S N -0.979 114.827 115.700 0.176 0.000 2.593 1048 S HA 0.102 4.570 4.470 -0.003 0.000 0.217 1048 S C 1.155 175.943 174.600 0.313 0.000 0.966 1048 S CA 0.133 58.549 58.200 0.361 0.000 0.914 1048 S CB 0.478 63.871 63.200 0.320 0.000 0.776 1048 S HN 0.318 nan 8.310 nan 0.000 0.523 1049 M N -1.057 118.623 119.600 0.133 0.000 2.935 1049 M HA -0.193 4.285 4.480 -0.003 0.000 0.189 1049 M C 0.149 176.379 176.300 -0.116 0.000 0.629 1049 M CA 1.773 57.123 55.300 0.084 0.000 0.725 1049 M CB -1.126 31.652 32.600 0.296 0.000 2.604 1049 M HN 0.681 nan 8.290 nan 0.000 0.281 1050 R N -0.996 119.314 120.500 -0.316 0.000 2.753 1050 R HA 0.552 4.890 4.340 -0.003 0.000 0.272 1050 R C -0.747 175.122 176.300 -0.717 0.000 1.034 1050 R CA -0.379 55.409 56.100 -0.521 0.000 0.869 1050 R CB 1.272 31.164 30.300 -0.681 0.000 1.264 1050 R HN 0.302 nan 8.270 nan 0.000 0.481 1051 C N 1.973 121.001 119.300 -0.453 0.000 2.627 1051 C HA 0.300 4.758 4.460 -0.003 0.000 0.404 1051 C C 0.396 175.109 174.990 -0.463 0.000 1.340 1051 C CA -0.348 58.473 59.018 -0.328 0.000 1.758 1051 C CB -1.104 26.569 27.740 -0.112 0.000 2.501 1051 C HN 0.853 nan 8.230 nan 0.000 0.588 1052 W N 3.319 124.473 121.300 -0.242 0.000 3.290 1052 W HA 0.256 4.913 4.660 -0.004 0.000 0.287 1052 W C 0.137 176.518 176.519 -0.229 0.000 1.288 1052 W CA -0.576 56.628 57.345 -0.235 0.000 1.725 1052 W CB -0.261 29.039 29.460 -0.268 0.000 1.103 1052 W HN 0.612 nan 8.180 nan 0.000 0.670 1053 Y N 2.087 122.468 120.300 0.136 0.000 2.308 1053 Y HA 0.224 4.773 4.550 -0.003 0.000 0.329 1053 Y C 0.760 176.703 175.900 0.071 0.000 1.111 1053 Y CA -1.980 56.176 58.100 0.094 0.000 1.179 1053 Y CB 0.193 38.705 38.460 0.087 0.000 1.201 1053 Y HN -0.070 nan 8.280 nan 0.000 0.483 1054 D N 0.571 121.118 120.400 0.245 0.000 2.506 1054 D HA 0.311 4.949 4.640 -0.003 0.000 0.272 1054 D C 1.268 177.641 176.300 0.123 0.000 1.214 1054 D CA -0.254 53.834 54.000 0.148 0.000 1.067 1054 D CB 0.413 41.286 40.800 0.122 0.000 1.117 1054 D HN 0.417 nan 8.370 nan 0.000 0.578 1055 K N -0.377 120.073 120.400 0.083 0.000 2.218 1055 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 1055 K C 1.316 177.948 176.600 0.054 0.000 1.046 1055 K CA 2.017 58.340 56.287 0.060 0.000 0.933 1055 K CB -1.057 31.469 32.500 0.043 0.000 0.728 1055 K HN 0.583 nan 8.250 nan 0.000 0.454 1056 D N -1.496 118.942 120.400 0.064 0.000 2.349 1056 D HA 0.138 4.776 4.640 -0.003 0.000 0.215 1056 D C 1.053 177.384 176.300 0.052 0.000 1.016 1056 D CA 0.974 55.007 54.000 0.055 0.000 0.870 1056 D CB 0.498 41.334 40.800 0.060 0.000 0.917 1056 D HN 0.608 nan 8.370 nan 0.000 0.524 1057 G N 1.603 110.441 108.800 0.064 0.000 2.131 1057 G HA2 -0.261 3.697 3.960 -0.003 0.000 0.223 1057 G HA3 -0.261 3.697 3.960 -0.003 0.000 0.223 1057 G C 0.200 175.169 174.900 0.114 0.000 0.990 1057 G CA -0.400 44.703 45.100 0.005 0.000 0.671 1057 G HN 0.227 nan 8.290 nan 0.000 0.521 1058 R N -0.511 120.108 120.500 0.198 0.000 2.604 1058 R HA 0.632 4.970 4.340 -0.003 0.000 0.287 1058 R C 0.685 177.142 176.300 0.261 0.000 0.970 1058 R CA -0.956 55.291 56.100 0.245 0.000 0.946 1058 R CB 1.255 31.656 30.300 0.169 0.000 1.127 1058 R HN 0.194 nan 8.270 nan 0.000 0.473 1059 L N 3.392 124.714 121.223 0.165 0.000 2.490 1059 L HA 0.078 4.416 4.340 -0.003 0.000 0.274 1059 L C 0.568 177.496 176.870 0.096 0.000 1.201 1059 L CA 0.060 54.883 54.840 -0.028 0.000 0.869 1059 L CB -0.011 41.766 42.059 -0.470 0.000 1.123 1059 L HN 0.339 nan 8.230 nan 0.000 0.484 1060 L N 4.699 126.039 121.223 0.195 0.000 2.473 1060 L HA 0.054 4.392 4.340 -0.003 0.000 0.268 1060 L C -1.192 175.813 176.870 0.224 0.000 1.215 1060 L CA -1.325 53.652 54.840 0.228 0.000 0.823 1060 L CB 0.055 42.291 42.059 0.295 0.000 1.099 1060 L HN 0.448 nan 8.230 nan 0.000 0.483 1061 P HA -0.154 nan 4.420 nan 0.000 0.216 1061 P C 0.834 178.235 177.300 0.168 0.000 1.150 1061 P CA 1.006 64.195 63.100 0.148 0.000 0.837 1061 P CB 0.230 31.998 31.700 0.114 0.000 0.786 1062 E N -1.524 118.814 120.200 0.230 0.000 2.333 1062 E HA -0.089 4.259 4.350 -0.003 0.000 0.198 1062 E C 0.475 177.167 176.600 0.154 0.000 1.007 1062 E CA 0.164 56.713 56.400 0.247 0.000 0.845 1062 E CB -0.960 28.967 29.700 0.379 0.000 0.766 1062 E HN 0.251 nan 8.360 nan 0.000 0.507 1063 F N 1.944 121.841 119.950 -0.087 0.000 2.608 1063 F HA -0.027 4.498 4.527 -0.003 0.000 0.380 1063 F C 0.544 176.127 175.800 -0.361 0.000 1.083 1063 F CA -0.285 57.388 58.000 -0.545 0.000 1.266 1063 F CB 0.300 39.027 39.000 -0.454 0.000 1.076 1063 F HN -0.187 nan 8.300 nan 0.000 0.574 1064 N N 6.980 125.072 118.700 -1.013 0.000 2.602 1064 N HA 0.081 4.819 4.740 -0.003 0.000 0.238 1064 N C 0.753 175.921 175.510 -0.571 0.000 1.084 1064 N CA -0.246 52.442 53.050 -0.603 0.000 0.952 1064 N CB 0.320 38.519 38.487 -0.481 0.000 1.244 1064 N HN 0.572 nan 8.380 nan 0.000 0.512 1065 M N 1.332 120.812 119.600 -0.200 0.000 2.279 1065 M HA -0.093 4.385 4.480 -0.003 0.000 0.264 1065 M C 1.658 177.947 176.300 -0.018 0.000 1.062 1065 M CA 0.858 56.156 55.300 -0.004 0.000 1.099 1065 M CB -1.064 31.600 32.600 0.107 0.000 1.394 1065 M HN 0.618 nan 8.290 nan 0.000 0.426 1066 A N -0.052 122.735 122.820 -0.055 0.000 1.968 1066 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 1066 A C 1.225 178.786 177.584 -0.038 0.000 1.169 1066 A CA 1.135 53.160 52.037 -0.020 0.000 0.638 1066 A CB -0.146 18.841 19.000 -0.022 0.000 0.812 1066 A HN 0.545 nan 8.150 nan 0.000 0.446 1067 E N -0.162 119.968 120.200 -0.116 0.000 3.074 1067 E HA 0.283 4.630 4.350 -0.003 0.000 0.287 1067 E C -3.002 173.454 176.600 -0.240 0.000 1.194 1067 E CA -1.878 54.452 56.400 -0.116 0.000 0.836 1067 E CB 0.958 30.607 29.700 -0.084 0.000 1.468 1067 E HN 0.105 nan 8.360 nan 0.000 0.383 1068 P HA 0.087 nan 4.420 nan 0.000 0.265 1068 P C -2.379 174.761 177.300 -0.268 0.000 1.193 1068 P CA -0.639 62.196 63.100 -0.441 0.000 0.765 1068 P CB 0.234 31.876 31.700 -0.097 0.000 0.823 1069 P HA 0.207 nan 4.420 nan 0.000 0.278 1069 P C -0.555 176.792 177.300 0.078 0.000 1.266 1069 P CA -0.382 62.678 63.100 -0.066 0.000 0.807 1069 P CB 0.879 32.572 31.700 -0.011 0.000 1.094 1070 L N 0.800 122.132 121.223 0.183 0.000 2.416 1070 L HA 0.295 4.633 4.340 -0.003 0.000 0.272 1070 L C 0.702 177.721 176.870 0.248 0.000 1.161 1070 L CA -0.249 54.718 54.840 0.212 0.000 0.845 1070 L CB -0.078 42.175 42.059 0.323 0.000 1.119 1070 L HN 0.221 nan 8.230 nan 0.000 0.464 1071 I N 2.915 123.554 120.570 0.114 0.000 2.354 1071 I HA 0.279 4.447 4.170 -0.003 0.000 0.292 1071 I C -0.804 175.328 176.117 0.026 0.000 0.989 1071 I CA -0.240 61.158 61.300 0.164 0.000 1.188 1071 I CB 1.332 39.396 38.000 0.107 0.000 1.342 1071 I HN 0.358 nan 8.210 nan 0.000 0.457 1072 F N 4.902 124.988 119.950 0.226 0.000 2.347 1072 F HA 0.358 4.883 4.527 -0.003 0.000 0.366 1072 F C 0.643 176.547 175.800 0.172 0.000 1.107 1072 F CA -0.591 57.536 58.000 0.211 0.000 1.058 1072 F CB 0.940 40.021 39.000 0.136 0.000 1.236 1072 F HN 0.414 nan 8.300 nan 0.000 0.456 1073 E N 1.561 121.926 120.200 0.275 0.000 2.314 1073 E HA 0.283 4.631 4.350 -0.003 0.000 0.262 1073 E C -0.478 176.250 176.600 0.214 0.000 1.093 1073 E CA -0.775 55.773 56.400 0.246 0.000 0.908 1073 E CB 1.163 30.978 29.700 0.192 0.000 1.091 1073 E HN 0.513 nan 8.360 nan 0.000 0.425 1074 C N 2.264 121.673 119.300 0.181 0.000 2.703 1074 C HA 0.076 4.534 4.460 -0.003 0.000 0.411 1074 C C 0.656 175.726 174.990 0.133 0.000 1.290 1074 C CA -0.266 58.843 59.018 0.152 0.000 2.054 1074 C CB -1.075 26.747 27.740 0.136 0.000 2.732 1074 C HN 0.794 nan 8.230 nan 0.000 0.650 1075 N N 0.018 118.785 118.700 0.110 0.000 3.038 1075 N HA 0.336 5.073 4.740 -0.003 0.000 0.307 1075 N C 0.580 176.115 175.510 0.041 0.000 1.441 1075 N CA -0.713 52.393 53.050 0.094 0.000 0.772 1075 N CB 0.171 38.682 38.487 0.040 0.000 1.651 1075 N HN 0.741 nan 8.380 nan 0.000 0.593 1076 H N -2.244 116.843 119.070 0.027 0.000 2.545 1076 H HA 0.187 4.741 4.556 -0.003 0.000 0.282 1076 H C 0.908 176.204 175.328 -0.053 0.000 1.020 1076 H CA 1.126 57.165 56.048 -0.015 0.000 1.243 1076 H CB -0.426 29.324 29.762 -0.020 0.000 1.377 1076 H HN 0.642 nan 8.280 nan 0.000 0.581 1077 A N 0.955 123.536 122.820 -0.398 0.000 2.178 1077 A HA 0.136 4.454 4.320 -0.003 0.000 0.211 1077 A C 1.206 178.574 177.584 -0.359 0.000 1.157 1077 A CA -0.157 51.647 52.037 -0.389 0.000 0.780 1077 A CB -0.332 18.430 19.000 -0.395 0.000 0.828 1077 A HN 0.421 nan 8.150 nan 0.000 0.476 1078 C N -0.047 119.194 119.300 -0.098 0.000 2.657 1078 C HA 0.286 4.744 4.460 -0.003 0.000 0.404 1078 C C 2.018 177.002 174.990 -0.010 0.000 1.291 1078 C CA 0.118 59.162 59.018 0.044 0.000 2.218 1078 C CB 0.760 28.566 27.740 0.110 0.000 2.687 1078 C HN 0.548 nan 8.230 nan 0.000 0.634 1079 S N 0.249 115.980 115.700 0.053 0.000 2.527 1079 S HA -0.035 4.433 4.470 -0.003 0.000 0.222 1079 S C 0.945 175.589 174.600 0.073 0.000 0.985 1079 S CA 0.163 58.383 58.200 0.033 0.000 0.921 1079 S CB -0.339 62.905 63.200 0.073 0.000 0.772 1079 S HN 0.943 nan 8.310 nan 0.000 0.529 1080 C N 0.359 119.731 119.300 0.121 0.000 2.633 1080 C HA 0.503 4.961 4.460 -0.003 0.000 0.345 1080 C C 0.411 175.527 174.990 0.209 0.000 1.384 1080 C CA -1.713 57.434 59.018 0.215 0.000 2.418 1080 C CB -0.951 26.902 27.740 0.189 0.000 2.425 1080 C HN 0.465 nan 8.230 nan 0.000 0.705 1081 W N -0.264 121.053 121.300 0.029 0.000 2.283 1081 W HA 0.568 5.226 4.660 -0.004 0.000 0.341 1081 W C 1.711 178.246 176.519 0.028 0.000 1.206 1081 W CA -0.486 56.874 57.345 0.025 0.000 1.294 1081 W CB 0.299 29.771 29.460 0.020 0.000 1.154 1081 W HN 0.723 nan 8.180 nan 0.000 0.613 1082 R N 1.915 122.549 120.500 0.223 0.000 2.241 1082 R HA -0.156 4.182 4.340 -0.003 0.000 0.224 1082 R C 1.145 177.531 176.300 0.143 0.000 1.101 1082 R CA 1.716 57.899 56.100 0.139 0.000 0.995 1082 R CB -0.625 29.729 30.300 0.089 0.000 0.870 1082 R HN 0.510 nan 8.270 nan 0.000 0.463 1083 N N -0.400 118.416 118.700 0.193 0.000 2.251 1083 N HA -0.012 4.725 4.740 -0.003 0.000 0.217 1083 N C 0.053 175.622 175.510 0.099 0.000 1.124 1083 N CA 0.142 53.265 53.050 0.122 0.000 0.843 1083 N CB -1.086 37.465 38.487 0.106 0.000 1.024 1083 N HN 0.297 nan 8.380 nan 0.000 0.501 1084 C N 0.007 119.384 119.300 0.129 0.000 2.745 1084 C HA 0.302 4.759 4.460 -0.003 0.000 0.387 1084 C C 2.114 177.154 174.990 0.083 0.000 1.312 1084 C CA -0.751 58.330 59.018 0.106 0.000 2.204 1084 C CB 0.647 28.467 27.740 0.134 0.000 2.686 1084 C HN 0.576 nan 8.230 nan 0.000 0.705 1085 R N 1.338 121.887 120.500 0.081 0.000 2.120 1085 R HA -0.128 4.210 4.340 -0.003 0.000 0.234 1085 R C 1.524 177.912 176.300 0.147 0.000 1.123 1085 R CA 1.827 57.983 56.100 0.092 0.000 0.975 1085 R CB -0.520 29.835 30.300 0.093 0.000 0.866 1085 R HN 0.925 nan 8.270 nan 0.000 0.446 1086 N N 0.591 119.393 118.700 0.171 0.000 2.623 1086 N HA 0.008 4.746 4.740 -0.003 0.000 0.263 1086 N C -1.049 174.591 175.510 0.216 0.000 1.218 1086 N CA -0.078 53.134 53.050 0.269 0.000 0.949 1086 N CB 0.181 38.795 38.487 0.212 0.000 1.270 1086 N HN 0.134 nan 8.380 nan 0.000 0.507 1087 R N 0.157 120.702 120.500 0.075 0.000 2.518 1087 R HA 0.285 4.623 4.340 -0.003 0.000 0.296 1087 R C -0.352 175.830 176.300 -0.197 0.000 1.080 1087 R CA -0.491 55.600 56.100 -0.016 0.000 0.922 1087 R CB 1.872 32.184 30.300 0.019 0.000 1.184 1087 R HN -0.030 nan 8.270 nan 0.000 0.445 1088 V N 1.169 120.879 119.914 -0.339 0.000 3.629 1088 V HA -0.020 4.098 4.120 -0.003 0.000 0.194 1088 V C 1.582 177.402 176.094 -0.457 0.000 1.343 1088 V CA 0.166 62.193 62.300 -0.455 0.000 1.292 1088 V CB 0.339 31.632 31.823 -0.883 0.000 1.287 1088 V HN 0.465 nan 8.190 nan 0.000 0.554 1089 V N 2.246 121.821 119.914 -0.565 0.000 2.392 1089 V HA -0.307 3.811 4.120 -0.003 0.000 0.249 1089 V C 2.551 178.337 176.094 -0.514 0.000 1.059 1089 V CA 2.659 64.396 62.300 -0.938 0.000 1.051 1089 V CB -1.003 30.438 31.823 -0.637 0.000 0.658 1089 V HN 0.849 nan 8.190 nan 0.000 0.455 1090 Q N -0.070 119.574 119.800 -0.259 0.000 2.488 1090 Q HA -0.117 4.221 4.340 -0.003 0.000 0.211 1090 Q C 1.238 177.187 176.000 -0.085 0.000 0.967 1090 Q CA 1.204 56.929 55.803 -0.130 0.000 0.926 1090 Q CB -0.400 28.304 28.738 -0.058 0.000 0.992 1090 Q HN 0.569 nan 8.270 nan 0.000 0.506 1091 N N 0.830 119.467 118.700 -0.105 0.000 2.336 1091 N HA 0.132 4.870 4.740 -0.003 0.000 0.189 1091 N C 0.567 176.093 175.510 0.026 0.000 1.113 1091 N CA 1.012 54.043 53.050 -0.032 0.000 0.858 1091 N CB 0.889 39.357 38.487 -0.032 0.000 0.970 1091 N HN 0.464 nan 8.380 nan 0.000 0.471 1092 G N 0.964 109.797 108.800 0.056 0.000 2.741 1092 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.222 1092 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.222 1092 G C -0.605 174.460 174.900 0.274 0.000 1.364 1092 G CA -0.578 44.625 45.100 0.171 0.000 0.866 1092 G HN 0.274 nan 8.290 nan 0.000 0.555 1093 L N 0.600 121.931 121.223 0.180 0.000 2.462 1093 L HA 0.590 4.928 4.340 -0.003 0.000 0.272 1093 L C 1.586 178.489 176.870 0.056 0.000 1.166 1093 L CA 0.446 55.335 54.840 0.082 0.000 0.880 1093 L CB 0.705 42.794 42.059 0.050 0.000 1.142 1093 L HN 0.621 nan 8.230 nan 0.000 0.473 1094 R N 3.711 124.224 120.500 0.022 0.000 2.469 1094 R HA 0.428 4.766 4.340 -0.003 0.000 0.250 1094 R C -0.057 176.240 176.300 -0.004 0.000 0.909 1094 R CA 0.386 56.499 56.100 0.021 0.000 1.050 1094 R CB -0.277 30.048 30.300 0.042 0.000 1.256 1094 R HN 0.636 nan 8.270 nan 0.000 0.550 1095 A N 1.981 124.781 122.820 -0.033 0.000 2.293 1095 A HA 0.559 4.877 4.320 -0.003 0.000 0.302 1095 A C -0.102 177.472 177.584 -0.017 0.000 1.119 1095 A CA -0.508 51.511 52.037 -0.031 0.000 0.823 1095 A CB 0.743 19.709 19.000 -0.057 0.000 1.097 1095 A HN -0.069 nan 8.150 nan 0.000 0.491 1096 R N 1.621 122.116 120.500 -0.009 0.000 2.220 1096 R HA 0.372 4.710 4.340 -0.003 0.000 0.340 1096 R C -0.893 175.408 176.300 0.002 0.000 1.076 1096 R CA 0.214 56.312 56.100 -0.002 0.000 0.920 1096 R CB -0.256 30.043 30.300 -0.003 0.000 1.062 1096 R HN 0.630 nan 8.270 nan 0.000 0.469 1097 L N 1.482 122.713 121.223 0.014 0.000 2.313 1097 L HA 0.529 4.867 4.340 -0.003 0.000 0.268 1097 L C 0.105 177.006 176.870 0.051 0.000 1.010 1097 L CA -0.846 54.014 54.840 0.033 0.000 0.814 1097 L CB 1.724 43.808 42.059 0.042 0.000 1.304 1097 L HN 0.374 nan 8.230 nan 0.000 0.441 1098 Q N 1.495 121.345 119.800 0.084 0.000 2.309 1098 Q HA 0.399 4.737 4.340 -0.003 0.000 0.273 1098 Q C -1.945 174.170 176.000 0.192 0.000 1.040 1098 Q CA -0.814 55.053 55.803 0.107 0.000 0.834 1098 Q CB 2.879 31.665 28.738 0.079 0.000 1.345 1098 Q HN 0.488 nan 8.270 nan 0.000 0.414 1099 L N 5.360 126.668 121.223 0.143 0.000 2.276 1099 L HA 0.515 4.852 4.340 -0.003 0.000 0.286 1099 L C -1.582 175.440 176.870 0.253 0.000 1.061 1099 L CA -0.041 54.862 54.840 0.105 0.000 0.807 1099 L CB 0.468 42.451 42.059 -0.126 0.000 1.177 1099 L HN 0.595 nan 8.230 nan 0.000 0.429 1100 Y N 2.522 122.919 120.300 0.162 0.000 2.534 1100 Y HA 0.701 5.249 4.550 -0.004 0.000 0.345 1100 Y C -0.584 175.402 175.900 0.142 0.000 1.031 1100 Y CA -1.592 56.614 58.100 0.177 0.000 1.022 1100 Y CB 0.810 39.311 38.460 0.068 0.000 1.292 1100 Y HN 0.647 nan 8.280 nan 0.000 0.459 1101 R N 2.501 122.944 120.500 -0.095 0.000 2.401 1101 R HA 0.329 4.667 4.340 -0.003 0.000 0.299 1101 R C 0.009 176.101 176.300 -0.345 0.000 1.064 1101 R CA 0.545 56.259 56.100 -0.644 0.000 1.000 1101 R CB 0.266 30.174 30.300 -0.655 0.000 0.973 1101 R HN 0.982 nan 8.270 nan 0.000 0.438 1102 T N 0.712 114.995 114.554 -0.453 0.000 2.833 1102 T HA 0.368 4.716 4.350 -0.003 0.000 0.292 1102 T C 1.541 176.151 174.700 -0.149 0.000 1.031 1102 T CA 0.061 62.038 62.100 -0.204 0.000 0.937 1102 T CB 0.813 69.551 68.868 -0.217 0.000 1.256 1102 T HN 0.604 nan 8.240 nan 0.000 0.551 1103 R N -0.254 120.204 120.500 -0.070 0.000 2.062 1103 R HA 0.151 4.489 4.340 -0.003 0.000 0.229 1103 R C 2.297 178.542 176.300 -0.093 0.000 1.128 1103 R CA 2.142 58.203 56.100 -0.065 0.000 0.960 1103 R CB -2.077 28.206 30.300 -0.028 0.000 0.855 1103 R HN 0.983 nan 8.270 nan 0.000 0.432 1104 D N -1.519 118.823 120.400 -0.097 0.000 2.370 1104 D HA 0.400 5.038 4.640 -0.003 0.000 0.256 1104 D C 1.549 177.770 176.300 -0.132 0.000 1.197 1104 D CA 2.068 56.009 54.000 -0.098 0.000 0.922 1104 D CB -1.106 39.641 40.800 -0.089 0.000 0.911 1104 D HN 1.689 nan 8.370 nan 0.000 0.517 1105 M N -2.734 116.759 119.600 -0.178 0.000 2.908 1105 M HA -0.031 4.447 4.480 -0.003 0.000 0.191 1105 M C 1.290 177.389 176.300 -0.336 0.000 0.619 1105 M CA 1.942 57.101 55.300 -0.235 0.000 0.709 1105 M CB -2.271 30.243 32.600 -0.143 0.000 2.554 1105 M HN 1.454 nan 8.290 nan 0.000 0.356 1106 G N -2.170 106.430 108.800 -0.335 0.000 2.736 1106 G HA2 0.698 4.656 3.960 -0.003 0.000 0.229 1106 G HA3 0.698 4.656 3.960 -0.003 0.000 0.229 1106 G C -0.595 173.944 174.900 -0.603 0.000 1.380 1106 G CA -0.159 44.748 45.100 -0.321 0.000 1.040 1106 G HN 1.151 nan 8.290 nan 0.000 0.568 1107 W N -1.795 119.438 121.300 -0.113 0.000 2.844 1107 W HA 0.660 5.319 4.660 -0.003 0.000 0.340 1107 W C 0.256 176.624 176.519 -0.251 0.000 1.093 1107 W CA -0.378 56.825 57.345 -0.237 0.000 1.212 1107 W CB 2.350 31.670 29.460 -0.233 0.000 1.422 1107 W HN 0.793 nan 8.180 nan 0.000 0.515 1108 G N 0.098 108.715 108.800 -0.306 0.000 2.766 1108 G HA2 0.748 4.706 3.960 -0.003 0.000 0.288 1108 G HA3 0.748 4.706 3.960 -0.003 0.000 0.288 1108 G C -2.079 172.762 174.900 -0.098 0.000 1.408 1108 G CA -0.872 44.080 45.100 -0.247 0.000 0.852 1108 G HN 0.314 nan 8.290 nan 0.000 0.487 1109 V N 0.250 120.287 119.914 0.205 0.000 2.735 1109 V HA 0.792 4.910 4.120 -0.003 0.000 0.310 1109 V C -0.143 176.173 176.094 0.370 0.000 1.061 1109 V CA -0.831 61.653 62.300 0.305 0.000 0.913 1109 V CB 1.715 33.671 31.823 0.221 0.000 1.005 1109 V HN 1.086 nan 8.190 nan 0.000 0.428 1110 R N 1.564 122.240 120.500 0.293 0.000 2.774 1110 R HA 0.764 5.102 4.340 -0.003 0.000 0.272 1110 R C -0.843 175.485 176.300 0.046 0.000 1.000 1110 R CA -0.541 55.631 56.100 0.121 0.000 0.906 1110 R CB 1.911 32.175 30.300 -0.059 0.000 1.227 1110 R HN 0.558 nan 8.270 nan 0.000 0.468 1111 S N 1.015 116.721 115.700 0.009 0.000 2.562 1111 S HA 0.297 4.765 4.470 -0.003 0.000 0.275 1111 S C 0.581 175.166 174.600 -0.024 0.000 1.281 1111 S CA -0.861 57.336 58.200 -0.005 0.000 1.045 1111 S CB 0.541 63.735 63.200 -0.010 0.000 0.962 1111 S HN 0.612 nan 8.310 nan 0.000 0.503 1112 L N 3.883 125.095 121.223 -0.019 0.000 2.628 1112 L HA 0.288 4.626 4.340 -0.003 0.000 0.229 1112 L C 0.669 177.527 176.870 -0.020 0.000 1.137 1112 L CA -0.167 54.657 54.840 -0.026 0.000 0.909 1112 L CB -0.397 41.651 42.059 -0.018 0.000 1.137 1112 L HN 0.722 nan 8.230 nan 0.000 0.470 1113 Q N -2.412 117.378 119.800 -0.016 0.000 2.565 1113 Q HA 0.383 4.721 4.340 -0.003 0.000 0.294 1113 Q C -1.505 174.490 176.000 -0.009 0.000 1.005 1113 Q CA -1.074 54.722 55.803 -0.011 0.000 0.771 1113 Q CB 1.605 30.340 28.738 -0.007 0.000 1.486 1113 Q HN -0.139 nan 8.270 nan 0.000 0.422 1114 D N 0.878 121.276 120.400 -0.004 0.000 2.341 1114 D HA 0.393 5.031 4.640 -0.003 0.000 0.245 1114 D C -0.466 175.838 176.300 0.005 0.000 1.106 1114 D CA 0.224 54.224 54.000 0.000 0.000 0.905 1114 D CB 1.057 41.860 40.800 0.004 0.000 1.202 1114 D HN 0.393 nan 8.370 nan 0.000 0.426 1115 I N 2.872 123.448 120.570 0.009 0.000 2.439 1115 I HA 0.189 4.357 4.170 -0.003 0.000 0.283 1115 I C -2.391 173.744 176.117 0.031 0.000 1.023 1115 I CA -2.098 59.212 61.300 0.016 0.000 1.100 1115 I CB 2.254 40.258 38.000 0.007 0.000 1.238 1115 I HN -0.061 nan 8.210 nan 0.000 0.445 1116 P HA 0.113 nan 4.420 nan 0.000 0.269 1116 P C -2.504 174.838 177.300 0.071 0.000 1.217 1116 P CA -0.876 62.256 63.100 0.052 0.000 0.783 1116 P CB -0.154 31.580 31.700 0.057 0.000 0.898 1117 P HA 0.085 nan 4.420 nan 0.000 0.269 1117 P C 0.691 178.065 177.300 0.122 0.000 1.209 1117 P CA 0.921 64.077 63.100 0.092 0.000 0.776 1117 P CB 0.130 31.878 31.700 0.080 0.000 0.876 1118 G N 0.881 109.774 108.800 0.155 0.000 2.179 1118 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.257 1118 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.257 1118 G C 0.097 175.199 174.900 0.337 0.000 1.010 1118 G CA 0.110 45.327 45.100 0.194 0.000 0.736 1118 G HN 0.590 nan 8.290 nan 0.000 0.513 1119 T N 0.547 115.270 114.554 0.281 0.000 2.845 1119 T HA 0.484 4.832 4.350 -0.003 0.000 0.288 1119 T C -0.016 174.781 174.700 0.161 0.000 0.980 1119 T CA -0.385 61.856 62.100 0.234 0.000 1.071 1119 T CB 1.442 70.374 68.868 0.106 0.000 0.941 1119 T HN 0.527 nan 8.240 nan 0.000 0.487 1120 F N 4.240 124.107 119.950 -0.139 0.000 2.506 1120 F HA 0.308 4.832 4.527 -0.004 0.000 0.371 1120 F C 0.669 176.300 175.800 -0.282 0.000 1.078 1120 F CA -0.374 57.254 58.000 -0.619 0.000 1.195 1120 F CB 0.167 38.816 39.000 -0.585 0.000 1.099 1120 F HN 0.321 nan 8.300 nan 0.000 0.548 1121 V N 4.818 124.175 119.914 -0.928 0.000 2.484 1121 V HA 0.066 4.184 4.120 -0.003 0.000 0.236 1121 V C 0.580 176.095 176.094 -0.965 0.000 1.062 1121 V CA 1.209 63.101 62.300 -0.679 0.000 1.081 1121 V CB 0.080 31.731 31.823 -0.286 0.000 0.751 1121 V HN 0.996 nan 8.190 nan 0.000 0.484 1122 C N -1.624 117.121 119.300 -0.925 0.000 3.306 1122 C HA 0.674 5.132 4.460 -0.003 0.000 0.335 1122 C C -0.697 174.214 174.990 -0.131 0.000 1.382 1122 C CA -1.109 57.586 59.018 -0.539 0.000 1.254 1122 C CB 1.385 29.046 27.740 -0.132 0.000 1.555 1122 C HN 0.494 nan 8.230 nan 0.000 0.463 1123 E N -0.326 119.918 120.200 0.074 0.000 2.222 1123 E HA 0.405 4.753 4.350 -0.003 0.000 0.272 1123 E C -1.745 174.831 176.600 -0.041 0.000 0.982 1123 E CA -0.494 55.931 56.400 0.042 0.000 0.842 1123 E CB 1.289 31.038 29.700 0.081 0.000 1.144 1123 E HN 0.726 nan 8.360 nan 0.000 0.397 1124 Y N 4.007 124.102 120.300 -0.341 0.000 2.600 1124 Y HA 0.263 4.811 4.550 -0.003 0.000 0.351 1124 Y C -1.054 174.707 175.900 -0.232 0.000 1.042 1124 Y CA -0.327 57.602 58.100 -0.285 0.000 1.333 1124 Y CB 0.302 38.377 38.460 -0.641 0.000 1.172 1124 Y HN 0.157 nan 8.280 nan 0.000 0.517 1125 V N 5.835 125.517 119.914 -0.387 0.000 2.532 1125 V HA 0.882 5.000 4.120 -0.003 0.000 0.295 1125 V C 0.415 176.323 176.094 -0.311 0.000 1.041 1125 V CA 0.225 62.363 62.300 -0.270 0.000 0.926 1125 V CB 1.081 32.775 31.823 -0.215 0.000 0.992 1125 V HN 0.941 nan 8.190 nan 0.000 0.457 1126 G N 2.885 111.602 108.800 -0.137 0.000 2.500 1126 G HA2 0.342 4.300 3.960 -0.003 0.000 0.299 1126 G HA3 0.342 4.300 3.960 -0.003 0.000 0.299 1126 G C -1.330 173.586 174.900 0.027 0.000 1.242 1126 G CA -0.528 44.538 45.100 -0.057 0.000 0.859 1126 G HN 0.568 nan 8.290 nan 0.000 0.481 1127 E N 0.249 120.514 120.200 0.108 0.000 2.130 1127 E HA 0.388 4.736 4.350 -0.003 0.000 0.284 1127 E C -0.781 175.891 176.600 0.120 0.000 1.018 1127 E CA -0.644 55.820 56.400 0.107 0.000 0.817 1127 E CB 1.051 30.887 29.700 0.227 0.000 1.078 1127 E HN 0.340 nan 8.360 nan 0.000 0.396 1128 L N 7.630 128.897 121.223 0.075 0.000 2.361 1128 L HA 0.316 4.654 4.340 -0.003 0.000 0.278 1128 L C -0.544 176.426 176.870 0.167 0.000 1.113 1128 L CA 0.281 55.197 54.840 0.127 0.000 0.849 1128 L CB 0.183 42.270 42.059 0.045 0.000 1.155 1128 L HN 0.483 nan 8.230 nan 0.000 0.452 1129 I N 1.224 121.945 120.570 0.251 0.000 3.074 1129 I HA 0.702 4.870 4.170 -0.003 0.000 0.310 1129 I C -0.172 176.145 176.117 0.334 0.000 1.153 1129 I CA -0.793 60.658 61.300 0.252 0.000 0.993 1129 I CB 2.098 40.209 38.000 0.184 0.000 1.237 1129 I HN 0.598 nan 8.210 nan 0.000 0.443 1130 S N 0.685 116.534 115.700 0.249 0.000 2.614 1130 S HA 0.135 4.603 4.470 -0.003 0.000 0.265 1130 S C 0.575 175.154 174.600 -0.035 0.000 1.303 1130 S CA 0.338 58.571 58.200 0.056 0.000 1.000 1130 S CB 1.493 64.711 63.200 0.029 0.000 0.935 1130 S HN 0.890 nan 8.310 nan 0.000 0.551 1131 D N 1.367 121.658 120.400 -0.181 0.000 2.104 1131 D HA -0.189 4.449 4.640 -0.003 0.000 0.194 1131 D C 2.138 178.409 176.300 -0.048 0.000 0.994 1131 D CA 2.139 56.077 54.000 -0.104 0.000 0.830 1131 D CB -0.380 40.328 40.800 -0.153 0.000 0.959 1131 D HN 0.653 nan 8.370 nan 0.000 0.452 1132 S N -0.678 114.990 115.700 -0.054 0.000 2.402 1132 S HA -0.194 4.274 4.470 -0.003 0.000 0.229 1132 S C 1.970 176.575 174.600 0.008 0.000 1.021 1132 S CA 1.226 59.414 58.200 -0.020 0.000 0.974 1132 S CB -0.380 62.809 63.200 -0.019 0.000 0.800 1132 S HN 0.281 nan 8.310 nan 0.000 0.484 1133 E N 2.447 122.661 120.200 0.023 0.000 2.072 1133 E HA 0.119 4.466 4.350 -0.003 0.000 0.190 1133 E C 1.966 178.604 176.600 0.063 0.000 0.982 1133 E CA 1.350 57.781 56.400 0.051 0.000 0.803 1133 E CB -0.879 28.866 29.700 0.076 0.000 0.755 1133 E HN 0.595 nan 8.360 nan 0.000 0.453 1134 A N 0.252 123.110 122.820 0.063 0.000 2.066 1134 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 1134 A C 1.846 179.459 177.584 0.049 0.000 1.157 1134 A CA 1.527 53.608 52.037 0.073 0.000 0.670 1134 A CB -0.543 18.500 19.000 0.073 0.000 0.804 1134 A HN 0.300 nan 8.150 nan 0.000 0.453 1135 D N -0.585 119.832 120.400 0.029 0.000 2.347 1135 D HA -0.059 4.579 4.640 -0.003 0.000 0.215 1135 D C 1.363 177.676 176.300 0.021 0.000 0.976 1135 D CA 1.354 55.364 54.000 0.016 0.000 0.884 1135 D CB 0.123 40.924 40.800 0.002 0.000 0.915 1135 D HN 0.362 nan 8.370 nan 0.000 0.526 1136 V N -2.233 117.702 119.914 0.034 0.000 3.121 1136 V HA 0.443 4.561 4.120 -0.003 0.000 0.344 1136 V C 0.157 176.284 176.094 0.054 0.000 1.390 1136 V CA -0.598 61.724 62.300 0.036 0.000 1.177 1136 V CB -0.345 31.497 31.823 0.032 0.000 1.163 1136 V HN -0.126 nan 8.190 nan 0.000 0.484 1137 R N 0.512 121.052 120.500 0.067 0.000 2.295 1137 R HA 0.626 4.964 4.340 -0.003 0.000 0.324 1137 R C 1.400 177.747 176.300 0.078 0.000 0.968 1137 R CA 0.451 56.609 56.100 0.098 0.000 0.837 1137 R CB 1.784 32.166 30.300 0.137 0.000 1.133 1137 R HN 0.482 nan 8.270 nan 0.000 0.450 1138 E N 2.675 122.925 120.200 0.083 0.000 2.005 1138 E HA -0.198 4.150 4.350 -0.003 0.000 0.198 1138 E C 0.556 177.188 176.600 0.053 0.000 1.010 1138 E CA 1.421 57.857 56.400 0.060 0.000 0.825 1138 E CB -0.250 29.491 29.700 0.067 0.000 0.769 1138 E HN 0.608 nan 8.360 nan 0.000 0.456 1139 E N 1.856 122.101 120.200 0.074 0.000 2.159 1139 E HA 0.119 4.467 4.350 -0.003 0.000 0.272 1139 E C -0.469 176.174 176.600 0.071 0.000 1.138 1139 E CA 0.396 56.833 56.400 0.062 0.000 0.915 1139 E CB 0.639 30.369 29.700 0.050 0.000 1.028 1139 E HN 0.531 nan 8.360 nan 0.000 0.423 1140 D N 1.824 122.248 120.400 0.040 0.000 2.440 1140 D HA 0.042 4.680 4.640 -0.003 0.000 0.216 1140 D C 0.293 176.609 176.300 0.027 0.000 1.150 1140 D CA -0.108 53.915 54.000 0.039 0.000 0.832 1140 D CB 0.069 40.868 40.800 -0.001 0.000 0.992 1140 D HN 0.223 nan 8.370 nan 0.000 0.502 1141 S N -0.385 115.315 115.700 0.000 0.000 2.515 1141 S HA -0.037 4.431 4.470 -0.003 0.000 0.231 1141 S C 0.372 174.818 174.600 -0.257 0.000 0.987 1141 S CA 0.299 58.449 58.200 -0.083 0.000 0.936 1141 S CB -0.323 62.760 63.200 -0.195 0.000 0.766 1141 S HN 0.380 nan 8.310 nan 0.000 0.528 1142 Y N 0.604 120.929 120.300 0.041 0.000 2.584 1142 Y HA 0.441 4.989 4.550 -0.003 0.000 0.254 1142 Y C 0.400 176.396 175.900 0.160 0.000 1.177 1142 Y CA -0.555 57.581 58.100 0.060 0.000 1.216 1142 Y CB 0.009 38.441 38.460 -0.048 0.000 1.172 1142 Y HN 0.087 nan 8.280 nan 0.000 0.529 1143 L N 0.050 121.398 121.223 0.209 0.000 2.439 1143 L HA 0.247 4.585 4.340 -0.003 0.000 0.261 1143 L C -0.912 176.045 176.870 0.145 0.000 1.153 1143 L CA -0.236 54.723 54.840 0.198 0.000 0.808 1143 L CB 0.860 42.989 42.059 0.117 0.000 1.126 1143 L HN 0.083 nan 8.230 nan 0.000 0.460 1144 F N 0.902 120.847 119.950 -0.008 0.000 2.730 1144 F HA 0.285 4.810 4.527 -0.003 0.000 0.335 1144 F C -0.686 175.085 175.800 -0.048 0.000 1.212 1144 F CA -0.998 56.904 58.000 -0.164 0.000 1.016 1144 F CB 1.153 39.841 39.000 -0.519 0.000 1.290 1144 F HN 0.386 nan 8.300 nan 0.000 0.495 1145 D N 6.655 127.012 120.400 -0.072 0.000 2.350 1145 D HA 0.261 4.899 4.640 -0.003 0.000 0.249 1145 D C 0.095 176.495 176.300 0.167 0.000 1.119 1145 D CA 0.204 54.232 54.000 0.046 0.000 0.886 1145 D CB 2.008 42.782 40.800 -0.044 0.000 1.195 1145 D HN 0.555 nan 8.370 nan 0.000 0.437 1146 L N 2.116 123.451 121.223 0.186 0.000 2.959 1146 L HA 0.168 4.506 4.340 -0.003 0.000 0.236 1146 L C 0.662 177.605 176.870 0.121 0.000 1.296 1146 L CA -0.728 54.224 54.840 0.187 0.000 1.047 1146 L CB -0.054 42.127 42.059 0.203 0.000 1.395 1146 L HN 0.228 nan 8.230 nan 0.000 0.492 1152 E N -2.276 117.901 120.200 -0.039 0.000 6.993 1152 E HA 0.002 4.350 4.350 -0.003 0.000 0.276 1152 E C -0.577 175.932 176.600 -0.153 0.000 1.113 1152 E CA 0.341 56.679 56.400 -0.103 0.000 1.400 1152 E CB -1.903 27.786 29.700 -0.018 0.000 0.936 1152 E HN 1.875 nan 8.360 nan 0.000 0.285 1153 V N 1.453 121.207 119.914 -0.266 0.000 2.881 1153 V HA 0.871 4.989 4.120 -0.003 0.000 0.316 1153 V C -0.462 175.347 176.094 -0.475 0.000 1.070 1153 V CA -0.743 61.436 62.300 -0.202 0.000 0.976 1153 V CB 1.174 32.948 31.823 -0.082 0.000 1.038 1153 V HN 0.547 nan 8.190 nan 0.000 0.446 1154 Y N 0.210 120.515 120.300 0.008 0.000 2.605 1154 Y HA 0.830 5.378 4.550 -0.003 0.000 0.343 1154 Y C 0.185 176.150 175.900 0.109 0.000 1.036 1154 Y CA -0.557 57.588 58.100 0.075 0.000 1.065 1154 Y CB 2.258 40.781 38.460 0.104 0.000 1.288 1154 Y HN 0.951 nan 8.280 nan 0.000 0.481 1155 C N 1.329 120.804 119.300 0.291 0.000 3.154 1155 C HA 0.672 5.130 4.460 -0.003 0.000 0.312 1155 C C -0.658 174.495 174.990 0.271 0.000 1.349 1155 C CA -1.139 58.027 59.018 0.247 0.000 1.518 1155 C CB 1.736 29.582 27.740 0.177 0.000 1.934 1155 C HN 0.595 nan 8.230 nan 0.000 0.462 1156 I N 1.917 122.657 120.570 0.283 0.000 2.382 1156 I HA 0.269 4.437 4.170 -0.003 0.000 0.286 1156 I C -0.999 175.309 176.117 0.319 0.000 1.002 1156 I CA 0.245 61.714 61.300 0.281 0.000 1.135 1156 I CB 1.181 39.362 38.000 0.302 0.000 1.288 1156 I HN 0.592 nan 8.210 nan 0.000 0.448 1157 D N 5.580 126.131 120.400 0.252 0.000 2.329 1157 D HA 0.420 5.058 4.640 -0.003 0.000 0.232 1157 D C 0.355 176.760 176.300 0.175 0.000 1.088 1157 D CA -0.307 53.837 54.000 0.240 0.000 0.835 1157 D CB 2.004 42.941 40.800 0.229 0.000 1.078 1157 D HN 0.619 nan 8.370 nan 0.000 0.495 1158 A N 4.263 127.168 122.820 0.141 0.000 2.379 1158 A HA 0.077 4.395 4.320 -0.003 0.000 0.236 1158 A C 1.833 179.199 177.584 -0.364 0.000 1.272 1158 A CA -0.098 51.880 52.037 -0.099 0.000 0.886 1158 A CB -0.051 18.816 19.000 -0.222 0.000 0.962 1158 A HN 0.452 nan 8.150 nan 0.000 0.504 1159 R N 0.073 120.364 120.500 -0.348 0.000 2.070 1159 R HA -0.057 4.281 4.340 -0.003 0.000 0.232 1159 R C 1.029 176.853 176.300 -0.792 0.000 1.138 1159 R CA 2.305 57.924 56.100 -0.801 0.000 0.936 1159 R CB -0.764 29.104 30.300 -0.720 0.000 0.839 1159 R HN 0.422 nan 8.270 nan 0.000 0.429 1160 F N -1.930 117.886 119.950 -0.223 0.000 2.317 1160 F HA 0.235 4.760 4.527 -0.004 0.000 0.293 1160 F C 0.140 175.610 175.800 -0.549 0.000 1.085 1160 F CA 0.268 58.047 58.000 -0.370 0.000 1.390 1160 F CB 0.043 38.809 39.000 -0.390 0.000 1.077 1160 F HN -0.111 nan 8.300 nan 0.000 0.517 1161 Y N -0.338 120.014 120.300 0.086 0.000 2.361 1161 Y HA 0.653 5.201 4.550 -0.004 0.000 0.337 1161 Y C 0.349 176.184 175.900 -0.109 0.000 0.965 1161 Y CA -1.296 56.810 58.100 0.011 0.000 1.091 1161 Y CB 1.664 40.126 38.460 0.003 0.000 1.182 1161 Y HN -0.025 nan 8.280 nan 0.000 0.450 1162 G N 2.105 110.879 108.800 -0.043 0.000 2.559 1162 G HA2 0.373 4.331 3.960 -0.003 0.000 0.291 1162 G HA3 0.373 4.331 3.960 -0.003 0.000 0.291 1162 G C -1.633 172.968 174.900 -0.499 0.000 1.424 1162 G CA -1.050 43.874 45.100 -0.293 0.000 0.786 1162 G HN 0.561 nan 8.290 nan 0.000 0.485 1163 N N -1.672 116.658 118.700 -0.616 0.000 2.938 1163 N HA 0.347 5.085 4.740 -0.003 0.000 0.335 1163 N C 1.354 176.639 175.510 -0.375 0.000 1.358 1163 N CA 0.045 52.561 53.050 -0.891 0.000 0.812 1163 N CB 0.872 39.039 38.487 -0.534 0.000 1.233 1163 N HN 0.739 nan 8.380 nan 0.000 0.593 1164 V N 0.498 120.439 119.914 0.045 0.000 2.568 1164 V HA -0.192 3.926 4.120 -0.003 0.000 0.253 1164 V C 1.858 178.038 176.094 0.144 0.000 1.072 1164 V CA 2.311 64.780 62.300 0.281 0.000 1.084 1164 V CB -1.080 30.928 31.823 0.308 0.000 0.676 1164 V HN 0.674 nan 8.190 nan 0.000 0.469 1165 S N 0.506 116.200 115.700 -0.010 0.000 2.442 1165 S HA -0.172 4.296 4.470 -0.003 0.000 0.236 1165 S C 1.812 176.408 174.600 -0.007 0.000 1.007 1165 S CA 1.417 59.639 58.200 0.037 0.000 0.965 1165 S CB -0.433 62.792 63.200 0.042 0.000 0.773 1165 S HN 0.875 nan 8.310 nan 0.000 0.504 1166 R N 0.049 120.375 120.500 -0.290 0.000 2.285 1166 R HA 0.003 4.341 4.340 -0.003 0.000 0.213 1166 R C 0.659 176.807 176.300 -0.253 0.000 1.068 1166 R CA 1.192 57.097 56.100 -0.324 0.000 1.004 1166 R CB -0.484 29.372 30.300 -0.741 0.000 0.873 1166 R HN 0.355 nan 8.270 nan 0.000 0.467 1167 F N 0.955 120.956 119.950 0.086 0.000 2.678 1167 F HA 0.395 4.920 4.527 -0.004 0.000 0.305 1167 F C 0.674 176.562 175.800 0.147 0.000 1.090 1167 F CA -0.893 57.172 58.000 0.108 0.000 1.272 1167 F CB 0.380 39.408 39.000 0.046 0.000 1.060 1167 F HN -0.154 nan 8.300 nan 0.000 0.576 1168 I N 1.720 122.491 120.570 0.336 0.000 2.533 1168 I HA 0.001 4.169 4.170 -0.003 0.000 0.284 1168 I C 0.250 176.538 176.117 0.285 0.000 1.109 1168 I CA -0.066 61.412 61.300 0.296 0.000 1.412 1168 I CB 0.069 38.250 38.000 0.302 0.000 1.396 1168 I HN 0.032 nan 8.210 nan 0.000 0.543 1169 N N 4.279 123.074 118.700 0.158 0.000 2.445 1169 N HA 0.104 4.842 4.740 -0.003 0.000 0.264 1169 N C -0.287 175.106 175.510 -0.195 0.000 1.227 1169 N CA -0.418 52.649 53.050 0.028 0.000 0.963 1169 N CB 0.639 39.123 38.487 -0.004 0.000 1.188 1169 N HN 0.533 nan 8.380 nan 0.000 0.491 1170 H N 0.164 118.775 119.070 -0.764 0.000 2.690 1170 H HA 0.159 4.713 4.556 -0.004 0.000 0.365 1170 H C -0.757 174.375 175.328 -0.327 0.000 1.142 1170 H CA 0.498 55.922 56.048 -1.039 0.000 1.417 1170 H CB 0.473 29.263 29.762 -1.620 0.000 1.446 1170 H HN 0.403 nan 8.280 nan 0.000 0.599 1171 H N 3.482 121.801 119.070 -1.253 0.000 3.026 1171 H HA 0.168 4.722 4.556 -0.004 0.000 0.352 1171 H C -0.140 174.763 175.328 -0.708 0.000 1.090 1171 H CA -0.699 54.903 56.048 -0.745 0.000 1.268 1171 H CB 1.241 30.816 29.762 -0.312 0.000 1.816 1171 H HN 0.833 nan 8.280 nan 0.000 0.518 1172 C N 2.729 121.888 119.300 -0.234 0.000 2.456 1172 C HA 0.092 4.550 4.460 -0.003 0.000 0.279 1172 C C 1.545 176.626 174.990 0.151 0.000 1.427 1172 C CA 1.396 60.432 59.018 0.031 0.000 1.778 1172 C CB -0.843 26.901 27.740 0.006 0.000 1.842 1172 C HN 0.803 nan 8.230 nan 0.000 0.531 1173 E N 1.104 121.516 120.200 0.353 0.000 3.786 1173 E HA 0.325 4.673 4.350 -0.003 0.000 0.215 1173 E C -2.396 174.130 176.600 -0.124 0.000 1.188 1173 E CA -1.298 55.168 56.400 0.110 0.000 1.248 1173 E CB -0.416 29.347 29.700 0.104 0.000 1.260 1173 E HN 0.469 nan 8.360 nan 0.000 0.426 1174 P HA -0.022 nan 4.420 nan 0.000 0.264 1174 P C -0.165 177.097 177.300 -0.062 0.000 1.183 1174 P CA 0.215 63.266 63.100 -0.081 0.000 0.763 1174 P CB 0.906 32.662 31.700 0.093 0.000 0.807 1175 N N 2.307 120.955 118.700 -0.087 0.000 2.336 1175 N HA 0.089 4.827 4.740 -0.003 0.000 0.189 1175 N C 0.098 175.636 175.510 0.047 0.000 1.113 1175 N CA 0.260 53.292 53.050 -0.029 0.000 0.858 1175 N CB -0.043 38.409 38.487 -0.059 0.000 0.970 1175 N HN 0.340 nan 8.380 nan 0.000 0.471 1176 L N 0.079 121.354 121.223 0.086 0.000 2.381 1176 L HA 0.622 4.960 4.340 -0.003 0.000 0.268 1176 L C -1.137 175.906 176.870 0.289 0.000 0.997 1176 L CA -1.264 53.668 54.840 0.153 0.000 0.818 1176 L CB 2.654 44.714 42.059 0.002 0.000 1.310 1176 L HN -0.143 nan 8.230 nan 0.000 0.416 1177 V N 4.641 124.788 119.914 0.390 0.000 2.638 1177 V HA 0.636 4.754 4.120 -0.003 0.000 0.306 1177 V C -2.380 174.014 176.094 0.500 0.000 1.052 1177 V CA -1.929 60.626 62.300 0.424 0.000 0.885 1177 V CB 2.961 34.978 31.823 0.323 0.000 0.999 1177 V HN 0.536 nan 8.190 nan 0.000 0.424 1178 P HA 0.346 nan 4.420 nan 0.000 0.286 1178 P C -1.199 176.191 177.300 0.150 0.000 1.269 1178 P CA -0.107 63.063 63.100 0.117 0.000 0.787 1178 P CB 1.680 33.431 31.700 0.085 0.000 0.920 1179 V N 4.869 124.850 119.914 0.111 0.000 2.588 1179 V HA 0.369 4.487 4.120 -0.003 0.000 0.304 1179 V C 0.674 176.776 176.094 0.013 0.000 1.042 1179 V CA -0.903 61.483 62.300 0.143 0.000 0.877 1179 V CB 2.058 34.031 31.823 0.249 0.000 0.996 1179 V HN 0.453 nan 8.190 nan 0.000 0.425 1180 R N 2.600 123.088 120.500 -0.019 0.000 2.347 1180 R HA 0.608 4.946 4.340 -0.003 0.000 0.304 1180 R C -0.993 175.160 176.300 -0.247 0.000 1.072 1180 R CA -0.176 55.829 56.100 -0.158 0.000 0.980 1180 R CB 1.208 31.460 30.300 -0.080 0.000 0.986 1180 R HN 0.517 nan 8.270 nan 0.000 0.448 1181 V N 4.358 123.999 119.914 -0.455 0.000 2.823 1181 V HA 0.514 4.631 4.120 -0.003 0.000 0.312 1181 V C -0.841 174.757 176.094 -0.826 0.000 1.072 1181 V CA -0.827 61.212 62.300 -0.435 0.000 0.937 1181 V CB 1.962 33.678 31.823 -0.178 0.000 1.013 1181 V HN 0.510 nan 8.190 nan 0.000 0.430 1182 F N 2.833 122.590 119.950 -0.322 0.000 2.529 1182 F HA 0.692 5.217 4.527 -0.003 0.000 0.320 1182 F C 0.459 176.153 175.800 -0.177 0.000 1.118 1182 F CA -0.393 57.407 58.000 -0.332 0.000 0.915 1182 F CB 2.041 40.746 39.000 -0.490 0.000 1.161 1182 F HN 0.395 nan 8.300 nan 0.000 0.445 1183 M N 1.284 120.866 119.600 -0.030 0.000 3.189 1183 M HA 0.337 4.815 4.480 -0.003 0.000 0.161 1183 M C 1.941 178.290 176.300 0.081 0.000 1.808 1183 M CA 0.524 55.841 55.300 0.028 0.000 1.610 1183 M CB -0.429 32.156 32.600 -0.024 0.000 0.903 1183 M HN 0.585 nan 8.290 nan 0.000 0.577 1184 A N 0.154 123.017 122.820 0.072 0.000 2.019 1184 A HA -0.077 4.241 4.320 -0.003 0.000 0.219 1184 A C 0.585 178.340 177.584 0.284 0.000 1.164 1184 A CA 1.744 53.912 52.037 0.219 0.000 0.644 1184 A CB -1.120 17.973 19.000 0.155 0.000 0.805 1184 A HN 0.754 nan 8.150 nan 0.000 0.449 1185 H N -4.150 115.058 119.070 0.230 0.000 2.946 1185 H HA 0.714 5.268 4.556 -0.004 0.000 0.365 1185 H C -0.722 174.787 175.328 0.301 0.000 1.197 1185 H CA -0.955 55.233 56.048 0.232 0.000 1.131 1185 H CB 0.773 30.650 29.762 0.191 0.000 1.849 1185 H HN 0.023 nan 8.280 nan 0.000 0.555 1186 Q N 0.318 120.391 119.800 0.455 0.000 2.158 1186 Q HA 0.142 4.479 4.340 -0.003 0.000 0.306 1186 Q C -0.863 175.276 176.000 0.231 0.000 0.878 1186 Q CA -0.418 55.544 55.803 0.264 0.000 1.136 1186 Q CB 0.791 29.653 28.738 0.207 0.000 1.253 1186 Q HN 0.543 nan 8.270 nan 0.000 0.441 1187 D N 1.306 122.068 120.400 0.602 0.000 2.374 1187 D HA 0.060 4.698 4.640 -0.003 0.000 0.240 1187 D C 0.916 177.438 176.300 0.370 0.000 1.229 1187 D CA -0.002 54.211 54.000 0.356 0.000 0.895 1187 D CB 0.848 41.823 40.800 0.291 0.000 1.046 1187 D HN 0.344 nan 8.370 nan 0.000 0.498 1188 L N 3.425 124.715 121.223 0.111 0.000 2.349 1188 L HA -0.151 4.187 4.340 -0.003 0.000 0.220 1188 L C 2.251 179.221 176.870 0.167 0.000 1.130 1188 L CA 0.818 55.733 54.840 0.124 0.000 0.791 1188 L CB -0.170 41.902 42.059 0.022 0.000 0.918 1188 L HN 0.279 nan 8.230 nan 0.000 0.444 1189 R N -0.533 119.936 120.500 -0.052 0.000 2.193 1189 R HA -0.022 4.316 4.340 -0.003 0.000 0.213 1189 R C 0.042 175.994 176.300 -0.579 0.000 1.055 1189 R CA 0.707 56.575 56.100 -0.386 0.000 0.995 1189 R CB 0.081 29.887 30.300 -0.822 0.000 0.893 1189 R HN 0.163 nan 8.270 nan 0.000 0.459 1190 F N 1.707 121.773 119.950 0.194 0.000 2.530 1190 F HA 0.327 4.853 4.527 -0.003 0.000 0.318 1190 F C -2.084 173.837 175.800 0.202 0.000 1.356 1190 F CA -3.154 54.937 58.000 0.153 0.000 1.135 1190 F CB 0.623 39.635 39.000 0.019 0.000 1.315 1190 F HN -0.180 nan 8.300 nan 0.000 0.549 1191 P HA 0.211 nan 4.420 nan 0.000 0.274 1191 P C -0.403 176.724 177.300 -0.289 0.000 1.237 1191 P CA -0.373 62.468 63.100 -0.432 0.000 0.793 1191 P CB 1.254 32.749 31.700 -0.342 0.000 0.977 1192 R N 1.265 121.490 120.500 -0.458 0.000 2.460 1192 R HA 0.481 4.819 4.340 -0.003 0.000 0.303 1192 R C -0.147 175.962 176.300 -0.318 0.000 0.968 1192 R CA -0.997 54.931 56.100 -0.287 0.000 0.889 1192 R CB 0.968 31.117 30.300 -0.252 0.000 1.123 1192 R HN 0.419 nan 8.270 nan 0.000 0.455 1193 I N 2.914 123.282 120.570 -0.338 0.000 2.301 1193 I HA 0.238 4.406 4.170 -0.003 0.000 0.292 1193 I C 0.354 176.198 176.117 -0.455 0.000 1.046 1193 I CA -0.301 60.710 61.300 -0.483 0.000 1.282 1193 I CB 0.597 38.075 38.000 -0.871 0.000 1.409 1193 I HN 0.611 nan 8.210 nan 0.000 0.484 1194 A N 7.259 129.910 122.820 -0.283 0.000 2.304 1194 A HA 0.739 5.056 4.320 -0.003 0.000 0.323 1194 A C -0.886 176.633 177.584 -0.109 0.000 1.195 1194 A CA -0.406 51.589 52.037 -0.070 0.000 0.826 1194 A CB 0.468 19.530 19.000 0.103 0.000 1.184 1194 A HN 0.408 nan 8.150 nan 0.000 0.496 1195 F N 1.716 121.669 119.950 0.005 0.000 2.405 1195 F HA 0.570 5.095 4.527 -0.004 0.000 0.355 1195 F C -0.332 175.384 175.800 -0.140 0.000 1.121 1195 F CA -0.318 57.664 58.000 -0.030 0.000 1.112 1195 F CB 0.951 39.887 39.000 -0.107 0.000 1.126 1195 F HN 0.441 nan 8.300 nan 0.000 0.481 1196 F N 0.962 121.072 119.950 0.268 0.000 2.508 1196 F HA 0.412 4.937 4.527 -0.003 0.000 0.325 1196 F C 0.307 176.190 175.800 0.137 0.000 1.090 1196 F CA -1.021 57.082 58.000 0.172 0.000 0.945 1196 F CB 1.808 40.872 39.000 0.107 0.000 1.156 1196 F HN 0.385 nan 8.300 nan 0.000 0.463 1197 S N -0.486 115.363 115.700 0.247 0.000 2.549 1197 S HA 0.119 4.587 4.470 -0.003 0.000 0.279 1197 S C 0.845 175.549 174.600 0.173 0.000 1.321 1197 S CA -0.052 58.244 58.200 0.160 0.000 1.054 1197 S CB 0.978 64.237 63.200 0.099 0.000 0.899 1197 S HN 0.822 nan 8.310 nan 0.000 0.497 1198 T N -0.327 114.310 114.554 0.138 0.000 3.100 1198 T HA 0.225 4.573 4.350 -0.003 0.000 0.253 1198 T C 0.551 175.304 174.700 0.088 0.000 1.118 1198 T CA -0.118 62.057 62.100 0.125 0.000 1.058 1198 T CB -0.631 68.305 68.868 0.114 0.000 0.953 1198 T HN 0.988 nan 8.240 nan 0.000 0.515 1199 R N -1.078 119.465 120.500 0.072 0.000 2.855 1199 R HA 0.536 4.874 4.340 -0.003 0.000 0.274 1199 R C -1.762 174.565 176.300 0.044 0.000 0.997 1199 R CA -1.194 54.937 56.100 0.053 0.000 0.856 1199 R CB 0.033 30.353 30.300 0.033 0.000 1.378 1199 R HN 0.064 nan 8.270 nan 0.000 0.462 1200 L N 1.567 122.810 121.223 0.034 0.000 2.499 1200 L HA 0.384 4.722 4.340 -0.003 0.000 0.273 1200 L C -0.742 176.137 176.870 0.015 0.000 1.195 1200 L CA 0.465 55.322 54.840 0.027 0.000 0.882 1200 L CB 0.303 42.375 42.059 0.023 0.000 1.133 1200 L HN 0.512 nan 8.230 nan 0.000 0.483 1201 I N 4.934 125.511 120.570 0.012 0.000 2.389 1201 I HA 0.314 4.482 4.170 -0.003 0.000 0.288 1201 I C -0.052 176.063 176.117 -0.002 0.000 0.999 1201 I CA -0.617 60.683 61.300 0.001 0.000 1.129 1201 I CB 1.414 39.414 38.000 0.000 0.000 1.288 1201 I HN 0.651 nan 8.210 nan 0.000 0.444 1202 E N 4.092 124.287 120.200 -0.008 0.000 2.343 1202 E HA 0.481 4.829 4.350 -0.003 0.000 0.269 1202 E C 0.007 176.597 176.600 -0.018 0.000 1.047 1202 E CA -0.707 55.686 56.400 -0.010 0.000 0.874 1202 E CB 1.220 30.913 29.700 -0.011 0.000 1.033 1202 E HN 0.701 nan 8.360 nan 0.000 0.409 1203 A N 1.648 124.456 122.820 -0.019 0.000 2.565 1203 A HA 0.321 4.639 4.320 -0.003 0.000 0.237 1203 A C 1.310 178.868 177.584 -0.044 0.000 1.053 1203 A CA 0.856 52.876 52.037 -0.028 0.000 0.755 1203 A CB -0.616 18.370 19.000 -0.024 0.000 0.980 1203 A HN 0.859 nan 8.150 nan 0.000 0.506 1204 G N 0.994 109.756 108.800 -0.063 0.000 2.241 1204 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.244 1204 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.244 1204 G C 0.294 175.130 174.900 -0.106 0.000 0.998 1204 G CA 0.526 45.564 45.100 -0.103 0.000 0.621 1204 G HN 1.089 nan 8.290 nan 0.000 0.519 1205 E N 1.149 121.315 120.200 -0.057 0.000 2.384 1205 E HA 0.354 4.702 4.350 -0.003 0.000 0.266 1205 E C 0.602 177.198 176.600 -0.007 0.000 1.012 1205 E CA -0.278 56.103 56.400 -0.031 0.000 0.901 1205 E CB 0.287 29.975 29.700 -0.019 0.000 0.967 1205 E HN 0.482 nan 8.360 nan 0.000 0.435 1206 Q N 4.020 123.843 119.800 0.039 0.000 2.327 1206 Q HA 0.176 4.514 4.340 -0.003 0.000 0.254 1206 Q C -0.743 175.313 176.000 0.092 0.000 0.952 1206 Q CA -0.419 55.464 55.803 0.132 0.000 0.884 1206 Q CB 0.685 29.560 28.738 0.228 0.000 1.224 1206 Q HN 0.536 nan 8.270 nan 0.000 0.422 1207 L N 2.321 123.610 121.223 0.110 0.000 2.375 1207 L HA 0.692 5.030 4.340 -0.003 0.000 0.271 1207 L C 0.499 177.410 176.870 0.069 0.000 1.107 1207 L CA -0.410 54.465 54.840 0.059 0.000 0.806 1207 L CB 1.251 43.338 42.059 0.047 0.000 1.146 1207 L HN 0.817 nan 8.230 nan 0.000 0.447 1208 G N 1.583 110.404 108.800 0.036 0.000 2.698 1208 G HA2 0.647 4.605 3.960 -0.003 0.000 0.293 1208 G HA3 0.647 4.605 3.960 -0.003 0.000 0.293 1208 G C -1.732 173.234 174.900 0.109 0.000 1.437 1208 G CA -0.454 44.678 45.100 0.054 0.000 0.852 1208 G HN 0.521 nan 8.290 nan 0.000 0.499 1209 F N -0.561 119.385 119.950 -0.007 0.000 2.662 1209 F HA 0.743 5.268 4.527 -0.004 0.000 0.312 1209 F C -1.198 174.718 175.800 0.194 0.000 1.113 1209 F CA -1.464 56.579 58.000 0.072 0.000 0.951 1209 F CB 1.933 40.953 39.000 0.033 0.000 1.344 1209 F HN 0.394 nan 8.300 nan 0.000 0.462 1210 D N 1.648 122.274 120.400 0.377 0.000 2.338 1210 D HA 0.092 4.730 4.640 -0.003 0.000 0.255 1210 D C 0.483 177.095 176.300 0.519 0.000 1.237 1210 D CA 0.158 54.391 54.000 0.387 0.000 0.883 1210 D CB 0.401 41.426 40.800 0.376 0.000 1.087 1210 D HN 0.544 nan 8.370 nan 0.000 0.485 1211 Y N 3.010 123.418 120.300 0.180 0.000 2.352 1211 Y HA 0.078 4.626 4.550 -0.004 0.000 0.292 1211 Y C 1.881 177.762 175.900 -0.031 0.000 1.136 1211 Y CA 0.891 58.870 58.100 -0.202 0.000 1.227 1211 Y CB -0.601 37.330 38.460 -0.881 0.000 0.991 1211 Y HN 0.669 nan 8.280 nan 0.000 0.545 1212 G N -0.300 108.688 108.800 0.313 0.000 2.661 1212 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.685 1212 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.685 1212 G C 0.411 175.472 174.900 0.268 0.000 1.298 1212 G CA -0.215 45.035 45.100 0.250 0.000 0.855 1212 G HN 0.042 nan 8.290 nan 0.000 0.560 1213 E N 0.028 120.355 120.200 0.212 0.000 2.077 1213 E HA -0.133 4.215 4.350 -0.003 0.000 0.193 1213 E C 2.419 179.095 176.600 0.125 0.000 0.989 1213 E CA 1.475 57.994 56.400 0.198 0.000 0.800 1213 E CB -0.230 29.556 29.700 0.143 0.000 0.746 1213 E HN 0.630 nan 8.360 nan 0.000 0.452 1214 R N 0.059 120.599 120.500 0.066 0.000 2.083 1214 R HA -0.158 4.180 4.340 -0.003 0.000 0.237 1214 R C 2.340 178.618 176.300 -0.036 0.000 1.137 1214 R CA 1.349 57.452 56.100 0.007 0.000 0.951 1214 R CB -0.485 29.804 30.300 -0.018 0.000 0.851 1214 R HN 0.165 nan 8.270 nan 0.000 0.434 1215 F N -0.186 119.648 119.950 -0.192 0.000 2.069 1215 F HA -0.220 4.305 4.527 -0.003 0.000 0.298 1215 F C 1.494 177.018 175.800 -0.461 0.000 1.113 1215 F CA 1.956 59.740 58.000 -0.360 0.000 1.214 1215 F CB -0.440 38.280 39.000 -0.467 0.000 0.978 1215 F HN 0.079 nan 8.300 nan 0.000 0.474 1216 W N 0.746 122.003 121.300 -0.072 0.000 2.467 1216 W HA -0.108 4.550 4.660 -0.003 0.000 0.275 1216 W C 2.045 178.427 176.519 -0.228 0.000 1.239 1216 W CA 0.671 57.860 57.345 -0.259 0.000 1.266 1216 W CB -0.319 28.861 29.460 -0.466 0.000 1.112 1216 W HN -0.025 nan 8.180 nan 0.000 0.576 1217 D N -0.061 120.359 120.400 0.033 0.000 2.312 1217 D HA -0.082 4.556 4.640 -0.003 0.000 0.211 1217 D C 1.924 178.160 176.300 -0.106 0.000 0.964 1217 D CA 1.199 55.196 54.000 -0.005 0.000 0.877 1217 D CB -0.107 40.696 40.800 0.005 0.000 0.924 1217 D HN 0.261 nan 8.370 nan 0.000 0.515 1218 I N 0.111 120.547 120.570 -0.223 0.000 2.729 1218 I HA -0.059 4.109 4.170 -0.003 0.000 0.256 1218 I C 1.921 177.787 176.117 -0.419 0.000 1.115 1218 I CA 0.308 61.435 61.300 -0.288 0.000 1.446 1218 I CB 0.234 38.048 38.000 -0.310 0.000 1.176 1218 I HN -0.233 nan 8.210 nan 0.000 0.446 1219 K N 1.173 121.160 120.400 -0.689 0.000 2.314 1219 K HA 0.140 4.458 4.320 -0.003 0.000 0.198 1219 K C 1.951 178.072 176.600 -0.798 0.000 1.045 1219 K CA 0.856 56.571 56.287 -0.953 0.000 0.988 1219 K CB -0.550 31.023 32.500 -1.546 0.000 0.783 1219 K HN 0.305 nan 8.250 nan 0.000 0.484 1220 G N 2.154 110.769 108.800 -0.308 0.000 2.485 1220 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.221 1220 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.221 1220 G C 1.244 176.061 174.900 -0.138 0.000 1.115 1220 G CA 0.584 45.673 45.100 -0.019 0.000 0.751 1220 G HN 0.328 nan 8.290 nan 0.000 0.567 1221 K N -0.087 120.194 120.400 -0.199 0.000 2.476 1221 K HA 0.416 4.734 4.320 -0.003 0.000 0.196 1221 K C 1.734 178.232 176.600 -0.169 0.000 1.025 1221 K CA 0.492 56.693 56.287 -0.145 0.000 1.138 1221 K CB 0.202 32.630 32.500 -0.119 0.000 0.860 1221 K HN 0.361 nan 8.250 nan 0.000 0.515 1222 L N -0.357 120.686 121.223 -0.300 0.000 2.766 1222 L HA 0.388 4.726 4.340 -0.003 0.000 0.241 1222 L C 0.418 177.265 176.870 -0.038 0.000 1.080 1222 L CA 0.059 54.772 54.840 -0.212 0.000 0.909 1222 L CB -0.290 41.595 42.059 -0.290 0.000 1.277 1222 L HN 0.201 nan 8.230 nan 0.000 0.510 1223 F N -3.635 116.352 119.950 0.062 0.000 2.807 1223 F HA 0.773 5.298 4.527 -0.003 0.000 0.316 1223 F C -0.632 175.276 175.800 0.181 0.000 1.162 1223 F CA -1.646 56.414 58.000 0.100 0.000 0.910 1223 F CB 0.288 39.345 39.000 0.095 0.000 1.314 1223 F HN -0.206 nan 8.300 nan 0.000 0.454 1224 S N 0.427 116.403 115.700 0.461 0.000 2.549 1224 S HA 0.467 4.935 4.470 -0.003 0.000 0.297 1224 S C -0.643 174.157 174.600 0.333 0.000 1.115 1224 S CA -0.698 57.672 58.200 0.284 0.000 1.059 1224 S CB 1.580 64.845 63.200 0.108 0.000 1.046 1224 S HN 1.015 nan 8.310 nan 0.000 0.506 1225 C N 2.612 121.944 119.300 0.054 0.000 2.657 1225 C HA 0.554 5.012 4.460 -0.003 0.000 0.420 1225 C C 1.331 176.347 174.990 0.043 0.000 1.323 1225 C CA 0.092 59.147 59.018 0.062 0.000 1.894 1225 C CB -0.846 26.677 27.740 -0.362 0.000 2.681 1225 C HN 0.996 nan 8.230 nan 0.000 0.613 1226 R N 3.559 124.094 120.500 0.060 0.000 2.700 1226 R HA 0.285 4.623 4.340 -0.003 0.000 0.399 1226 R C 1.179 177.435 176.300 -0.074 0.000 1.115 1226 R CA 0.559 56.651 56.100 -0.013 0.000 1.058 1226 R CB -1.491 28.805 30.300 -0.007 0.000 1.389 1226 R HN 1.312 nan 8.270 nan 0.000 0.582 1227 C N -2.185 117.032 119.300 -0.138 0.000 2.437 1227 C HA 0.319 4.777 4.460 -0.003 0.000 0.283 1227 C C 2.094 176.894 174.990 -0.317 0.000 1.424 1227 C CA 0.473 59.282 59.018 -0.348 0.000 1.782 1227 C CB -0.903 26.436 27.740 -0.668 0.000 1.833 1227 C HN 1.511 nan 8.230 nan 0.000 0.532 1228 G N 1.001 109.694 108.800 -0.179 0.000 2.198 1228 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.260 1228 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.260 1228 G C 0.133 174.979 174.900 -0.091 0.000 1.025 1228 G CA 0.690 45.726 45.100 -0.106 0.000 0.769 1228 G HN 1.183 nan 8.290 nan 0.000 0.507 1229 S N -0.251 115.369 115.700 -0.133 0.000 2.562 1229 S HA 0.608 5.076 4.470 -0.003 0.000 0.275 1229 S C -0.250 174.329 174.600 -0.034 0.000 1.281 1229 S CA -0.827 57.348 58.200 -0.042 0.000 1.045 1229 S CB 1.358 64.552 63.200 -0.011 0.000 0.962 1229 S HN 0.009 nan 8.310 nan 0.000 0.503 1230 P HA 0.017 nan 4.420 nan 0.000 0.225 1230 P C 0.022 177.305 177.300 -0.028 0.000 1.148 1230 P CA 1.087 64.177 63.100 -0.017 0.000 0.779 1230 P CB 0.097 31.795 31.700 -0.004 0.000 0.780 1231 K N -1.921 118.463 120.400 -0.025 0.000 2.455 1231 K HA 0.142 4.459 4.320 -0.003 0.000 0.206 1231 K C 0.003 176.559 176.600 -0.074 0.000 1.027 1231 K CA -0.372 55.892 56.287 -0.039 0.000 1.113 1231 K CB -0.182 32.308 32.500 -0.016 0.000 0.850 1231 K HN 0.055 nan 8.250 nan 0.000 0.503 1232 C N 2.135 121.380 119.300 -0.091 0.000 2.419 1232 C HA -0.006 4.452 4.460 -0.003 0.000 0.398 1232 C C 1.236 176.098 174.990 -0.213 0.000 1.498 1232 C CA 0.253 59.188 59.018 -0.139 0.000 1.494 1232 C CB -0.610 27.047 27.740 -0.138 0.000 2.485 1232 C HN 0.526 nan 8.230 nan 0.000 0.608 1233 R N 3.016 123.308 120.500 -0.348 0.000 2.427 1233 R HA 0.168 4.506 4.340 -0.003 0.000 0.262 1233 R C 0.219 175.949 176.300 -0.949 0.000 0.943 1233 R CA 0.139 55.898 56.100 -0.568 0.000 1.081 1233 R CB -0.057 29.890 30.300 -0.589 0.000 1.166 1233 R HN 0.786 nan 8.270 nan 0.000 0.534 1234 H N -0.632 118.202 119.070 -0.392 0.000 2.790 1234 H HA 0.243 4.797 4.556 -0.003 0.000 0.232 1234 H C -0.322 174.758 175.328 -0.413 0.000 1.313 1234 H CA -0.157 55.542 56.048 -0.582 0.000 1.011 1234 H CB 0.528 29.441 29.762 -1.415 0.000 2.105 1234 H HN 0.147 nan 8.280 nan 0.000 0.580 1235 S N 0.000 115.588 115.700 -0.186 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 63.147 63.200 -0.088 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517