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 3fpd_1_B DATA FIRST_RESID 976 DATA SEQUENCE ERIVSRDIAR GYERIPIPCV NAVDSEPCPS NYKYVSQNCV TSPMNIDRNI DATA SEQUENCE THLQYCVCID DCSSSNCMCG QLSMRCWYDK DGRLLPEFNM AEPPLIFECN DATA SEQUENCE HACSCWRNCR NRVVQNGLRA RLQLYRTRDM GWGVRSLQDI PPGTFVCEYV DATA SEQUENCE GELISDSEAD VREEDSYLFD LDNKDGEVYC IDARFYGNVS RFINHHCEPN DATA SEQUENCE LVPVRVFMAH QDLRFPRIAF FSTRLIEAGE QLGFDYGERF WDIKGKLFSC DATA SEQUENCE RCGSPKCRHS 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 976 E HA 0.000 nan 4.350 nan 0.000 0.291 976 E C 0.000 176.621 176.600 0.035 0.000 1.382 976 E CA 0.000 56.419 56.400 0.031 0.000 0.976 976 E CB 0.000 29.716 29.700 0.027 0.000 0.812 977 R N 1.356 121.882 120.500 0.043 0.000 2.390 977 R HA 0.818 5.183 4.340 0.043 0.000 0.291 977 R C 0.355 176.688 176.300 0.055 0.000 1.070 977 R CA -0.029 56.097 56.100 0.043 0.000 1.014 977 R CB 0.068 30.395 30.300 0.045 0.000 1.007 977 R HN 0.759 nan 8.270 nan 0.000 0.466 978 I N 3.833 124.426 120.570 0.039 0.000 2.291 978 I HA 0.086 4.282 4.170 0.043 0.000 0.292 978 I C 1.443 177.577 176.117 0.029 0.000 1.064 978 I CA -0.302 61.018 61.300 0.034 0.000 1.269 978 I CB 1.668 39.678 38.000 0.017 0.000 1.418 978 I HN 0.678 nan 8.210 nan 0.000 0.485 979 V N 1.847 121.782 119.914 0.036 0.000 3.541 979 V HA 0.190 4.335 4.120 0.043 0.000 0.267 979 V C 0.655 176.737 176.094 -0.021 0.000 1.213 979 V CA 0.296 62.607 62.300 0.018 0.000 1.149 979 V CB 0.067 31.914 31.823 0.040 0.000 0.822 979 V HN 0.660 nan 8.190 nan 0.000 0.462 980 S N -0.453 115.231 115.700 -0.028 0.000 2.560 980 S HA 0.388 4.883 4.470 0.043 0.000 0.283 980 S C 0.221 174.797 174.600 -0.040 0.000 1.141 980 S CA -0.562 57.610 58.200 -0.047 0.000 0.902 980 S CB 1.842 64.991 63.200 -0.085 0.000 1.104 980 S HN 0.349 nan 8.310 nan 0.000 0.454 981 R N 1.689 122.166 120.500 -0.039 0.000 2.161 981 R HA 0.118 4.484 4.340 0.043 0.000 0.213 981 R C -0.748 175.524 176.300 -0.047 0.000 1.055 981 R CA 1.088 57.167 56.100 -0.034 0.000 0.996 981 R CB 0.079 30.362 30.300 -0.029 0.000 0.901 981 R HN 0.664 nan 8.270 nan 0.000 0.456 982 D N -0.501 119.860 120.400 -0.066 0.000 2.251 982 D HA -0.000 4.666 4.640 0.043 0.000 0.210 982 D C 0.810 177.029 176.300 -0.136 0.000 1.304 982 D CA -0.289 53.656 54.000 -0.091 0.000 0.912 982 D CB 0.491 41.246 40.800 -0.075 0.000 1.553 982 D HN 0.140 nan 8.370 nan 0.000 0.526 983 I N 0.701 121.165 120.570 -0.177 0.000 2.567 983 I HA 0.034 4.230 4.170 0.043 0.000 0.257 983 I C 1.574 177.420 176.117 -0.453 0.000 1.184 983 I CA 1.218 62.384 61.300 -0.224 0.000 1.451 983 I CB 0.013 37.925 38.000 -0.146 0.000 1.089 983 I HN 0.252 nan 8.210 nan 0.000 0.441 984 A N 1.236 123.711 122.820 -0.576 0.000 2.169 984 A HA 0.117 4.463 4.320 0.043 0.000 0.212 984 A C 1.535 179.033 177.584 -0.143 0.000 1.153 984 A CA 0.173 51.760 52.037 -0.749 0.000 0.756 984 A CB -0.401 18.287 19.000 -0.519 0.000 0.813 984 A HN 0.574 nan 8.150 nan 0.000 0.471 985 R N -2.343 118.105 120.500 -0.086 0.000 3.641 985 R HA -0.225 4.141 4.340 0.043 0.000 0.286 985 R C 0.978 177.305 176.300 0.045 0.000 1.153 985 R CA 0.476 56.591 56.100 0.025 0.000 0.775 985 R CB -2.614 27.751 30.300 0.109 0.000 1.215 985 R HN 1.578 nan 8.270 nan 0.000 0.474 986 G N -1.421 107.377 108.800 -0.003 0.000 2.176 986 G HA2 -0.383 3.603 3.960 0.043 0.000 0.253 986 G HA3 -0.383 3.603 3.960 0.043 0.000 0.253 986 G C 0.317 175.166 174.900 -0.085 0.000 0.979 986 G CA 0.440 45.504 45.100 -0.059 0.000 0.641 986 G HN 0.448 nan 8.290 nan 0.000 0.530 987 Y N 1.105 121.401 120.300 -0.006 0.000 2.546 987 Y HA 0.270 4.845 4.550 0.042 0.000 0.287 987 Y C 1.495 177.430 175.900 0.058 0.000 1.158 987 Y CA 0.956 59.081 58.100 0.043 0.000 1.307 987 Y CB 0.425 38.946 38.460 0.103 0.000 1.036 987 Y HN 0.257 nan 8.280 nan 0.000 0.532 988 E N -0.510 119.782 120.200 0.153 0.000 2.222 988 E HA 0.269 4.645 4.350 0.043 0.000 0.267 988 E C 0.582 177.214 176.600 0.054 0.000 0.963 988 E CA -0.574 55.895 56.400 0.116 0.000 0.837 988 E CB 1.125 30.889 29.700 0.107 0.000 1.183 988 E HN 0.197 nan 8.360 nan 0.000 0.403 989 R N 0.311 120.841 120.500 0.049 0.000 2.159 989 R HA -0.030 4.335 4.340 0.043 0.000 0.237 989 R C 1.134 177.441 176.300 0.011 0.000 1.131 989 R CA 1.160 57.276 56.100 0.026 0.000 0.982 989 R CB -0.433 29.885 30.300 0.031 0.000 0.868 989 R HN 0.469 nan 8.270 nan 0.000 0.453 990 I N -2.718 117.860 120.570 0.012 0.000 2.892 990 I HA 0.541 4.737 4.170 0.043 0.000 0.306 990 I C -2.710 173.404 176.117 -0.006 0.000 1.078 990 I CA -3.177 58.123 61.300 -0.001 0.000 1.032 990 I CB 2.475 40.472 38.000 -0.004 0.000 1.229 990 I HN -0.266 nan 8.210 nan 0.000 0.435 991 P HA 0.369 nan 4.420 nan 0.000 0.276 991 P C -0.789 176.493 177.300 -0.029 0.000 1.261 991 P CA -0.195 62.887 63.100 -0.031 0.000 0.800 991 P CB 1.516 33.197 31.700 -0.032 0.000 1.066 992 I N 0.976 121.515 120.570 -0.050 0.000 2.623 992 I HA 0.235 4.431 4.170 0.043 0.000 0.275 992 I C -2.416 173.672 176.117 -0.048 0.000 1.108 992 I CA -2.510 58.769 61.300 -0.035 0.000 1.120 992 I CB 1.549 39.532 38.000 -0.029 0.000 1.249 992 I HN 0.065 nan 8.210 nan 0.000 0.500 993 P HA -0.017 nan 4.420 nan 0.000 0.272 993 P C -0.615 176.669 177.300 -0.027 0.000 1.248 993 P CA -0.241 62.842 63.100 -0.028 0.000 0.799 993 P CB 0.717 32.411 31.700 -0.010 0.000 0.997 994 C N 1.671 120.955 119.300 -0.027 0.000 2.607 994 C HA 0.634 5.120 4.460 0.043 0.000 0.350 994 C C -0.619 174.399 174.990 0.045 0.000 1.101 994 C CA -0.293 58.709 59.018 -0.027 0.000 1.282 994 C CB -0.266 27.380 27.740 -0.157 0.000 1.825 994 C HN 0.490 nan 8.230 nan 0.000 0.460 995 V N 3.766 123.764 119.914 0.140 0.000 3.113 995 V HA 0.800 4.945 4.120 0.043 0.000 0.316 995 V C -0.850 175.404 176.094 0.266 0.000 1.125 995 V CA -0.485 61.912 62.300 0.162 0.000 1.026 995 V CB 2.095 33.993 31.823 0.124 0.000 1.080 995 V HN 0.902 nan 8.190 nan 0.000 0.444 996 N N 0.750 119.564 118.700 0.189 0.000 2.503 996 N HA 0.669 5.435 4.740 0.043 0.000 0.287 996 N C -0.471 175.085 175.510 0.076 0.000 1.096 996 N CA 0.339 53.479 53.050 0.149 0.000 0.936 996 N CB 2.153 40.750 38.487 0.184 0.000 1.570 996 N HN 1.189 nan 8.380 nan 0.000 0.504 997 A N 2.332 125.182 122.820 0.049 0.000 2.609 997 A HA 0.395 4.741 4.320 0.043 0.000 0.286 997 A C 0.412 177.997 177.584 0.002 0.000 1.138 997 A CA 0.017 52.071 52.037 0.028 0.000 0.960 997 A CB 0.200 19.221 19.000 0.036 0.000 1.208 997 A HN 0.348 nan 8.150 nan 0.000 0.541 998 V N 0.246 120.142 119.914 -0.030 0.000 3.608 998 V HA 0.137 4.283 4.120 0.043 0.000 0.203 998 V C 0.980 177.038 176.094 -0.060 0.000 1.154 998 V CA 0.908 63.174 62.300 -0.058 0.000 1.386 998 V CB -0.260 31.496 31.823 -0.112 0.000 1.486 998 V HN 0.659 nan 8.190 nan 0.000 0.491 999 D N 0.120 120.462 120.400 -0.095 0.000 2.469 999 D HA 0.194 4.860 4.640 0.043 0.000 0.278 999 D C 0.397 176.678 176.300 -0.032 0.000 1.231 999 D CA 0.369 54.328 54.000 -0.067 0.000 1.075 999 D CB 0.264 41.009 40.800 -0.092 0.000 1.121 999 D HN 0.338 nan 8.370 nan 0.000 0.571 1000 S N -2.169 113.526 115.700 -0.009 0.000 2.562 1000 S HA 0.165 4.661 4.470 0.043 0.000 0.246 1000 S C -0.108 174.525 174.600 0.055 0.000 1.056 1000 S CA -0.806 57.408 58.200 0.025 0.000 1.042 1000 S CB -0.390 62.823 63.200 0.021 0.000 0.822 1000 S HN 0.327 nan 8.310 nan 0.000 0.465 1001 E N 4.144 124.383 120.200 0.066 0.000 2.338 1001 E HA 0.313 4.689 4.350 0.043 0.000 0.272 1001 E C -2.225 174.532 176.600 0.262 0.000 1.029 1001 E CA -1.748 54.743 56.400 0.152 0.000 0.872 1001 E CB 0.873 30.662 29.700 0.148 0.000 1.015 1001 E HN 0.376 nan 8.360 nan 0.000 0.417 1002 P HA 0.050 nan 4.420 nan 0.000 0.278 1002 P C 0.117 177.497 177.300 0.133 0.000 1.266 1002 P CA -0.598 62.599 63.100 0.161 0.000 0.807 1002 P CB 0.752 32.505 31.700 0.088 0.000 1.094 1003 C N 2.715 122.003 119.300 -0.021 0.000 2.437 1003 C HA 0.071 4.557 4.460 0.043 0.000 0.399 1003 C C -1.879 172.965 174.990 -0.244 0.000 1.478 1003 C CA -0.743 58.117 59.018 -0.264 0.000 1.538 1003 C CB -1.851 25.778 27.740 -0.184 0.000 2.506 1003 C HN 0.418 nan 8.230 nan 0.000 0.603 1004 P HA 0.067 nan 4.420 nan 0.000 0.266 1004 P C 0.111 177.456 177.300 0.075 0.000 1.186 1004 P CA 0.751 63.757 63.100 -0.157 0.000 0.767 1004 P CB 0.433 31.952 31.700 -0.302 0.000 0.820 1005 S N -0.905 114.878 115.700 0.137 0.000 3.004 1005 S HA 0.016 4.512 4.470 0.043 0.000 0.244 1005 S C 0.467 175.089 174.600 0.038 0.000 0.870 1005 S CA -0.587 57.631 58.200 0.031 0.000 1.267 1005 S CB -1.027 62.158 63.200 -0.025 0.000 1.208 1005 S HN 0.496 nan 8.310 nan 0.000 0.624 1006 N N 1.785 120.583 118.700 0.165 0.000 2.346 1006 N HA 0.180 4.945 4.740 0.043 0.000 0.225 1006 N C -0.064 175.527 175.510 0.136 0.000 1.144 1006 N CA -0.279 52.839 53.050 0.113 0.000 0.837 1006 N CB -0.504 38.046 38.487 0.106 0.000 1.069 1006 N HN 0.826 nan 8.380 nan 0.000 0.487 1007 Y N -2.385 117.865 120.300 -0.084 0.000 2.689 1007 Y HA 0.642 5.218 4.550 0.043 0.000 0.333 1007 Y C -1.367 174.472 175.900 -0.102 0.000 1.208 1007 Y CA -1.631 56.376 58.100 -0.155 0.000 1.055 1007 Y CB 0.753 39.064 38.460 -0.247 0.000 1.304 1007 Y HN -0.188 nan 8.280 nan 0.000 0.455 1008 K N 1.620 121.787 120.400 -0.388 0.000 2.307 1008 K HA 0.345 4.691 4.320 0.043 0.000 0.263 1008 K C -2.062 174.428 176.600 -0.183 0.000 0.973 1008 K CA -0.736 55.355 56.287 -0.326 0.000 0.846 1008 K CB 0.598 33.054 32.500 -0.073 0.000 1.100 1008 K HN 0.727 nan 8.250 nan 0.000 0.438 1009 Y N 4.744 124.842 120.300 -0.337 0.000 2.377 1009 Y HA 0.395 4.970 4.550 0.042 0.000 0.330 1009 Y C -0.504 175.344 175.900 -0.087 0.000 1.108 1009 Y CA 0.018 58.090 58.100 -0.046 0.000 1.308 1009 Y CB 0.694 39.143 38.460 -0.017 0.000 1.216 1009 Y HN 0.343 nan 8.280 nan 0.000 0.518 1010 V N 2.733 122.400 119.914 -0.411 0.000 2.686 1010 V HA 0.328 4.474 4.120 0.043 0.000 0.306 1010 V C 0.209 176.084 176.094 -0.364 0.000 1.065 1010 V CA -0.159 61.972 62.300 -0.282 0.000 0.894 1010 V CB 1.161 32.882 31.823 -0.171 0.000 1.004 1010 V HN 0.839 nan 8.190 nan 0.000 0.424 1011 S N 2.314 117.941 115.700 -0.121 0.000 2.522 1011 S HA 0.183 4.679 4.470 0.043 0.000 0.227 1011 S C 0.511 175.093 174.600 -0.030 0.000 0.986 1011 S CA 0.204 58.417 58.200 0.022 0.000 0.929 1011 S CB -0.273 63.053 63.200 0.209 0.000 0.769 1011 S HN 0.883 nan 8.310 nan 0.000 0.529 1012 Q N 0.605 120.359 119.800 -0.076 0.000 2.389 1012 Q HA 0.371 4.737 4.340 0.043 0.000 0.277 1012 Q C -1.244 174.698 176.000 -0.096 0.000 1.082 1012 Q CA -0.696 55.068 55.803 -0.065 0.000 0.810 1012 Q CB 1.524 30.243 28.738 -0.032 0.000 1.374 1012 Q HN 0.352 nan 8.270 nan 0.000 0.422 1013 N N 0.389 119.038 118.700 -0.085 0.000 2.345 1013 N HA 0.065 4.831 4.740 0.043 0.000 0.243 1013 N C -0.240 175.204 175.510 -0.110 0.000 1.246 1013 N CA 0.379 53.376 53.050 -0.088 0.000 0.863 1013 N CB 0.359 38.806 38.487 -0.067 0.000 1.096 1013 N HN 0.567 nan 8.380 nan 0.000 0.446 1014 C N -0.511 118.713 119.300 -0.127 0.000 3.259 1014 C HA 0.886 5.372 4.460 0.043 0.000 0.328 1014 C C -0.396 174.498 174.990 -0.159 0.000 1.425 1014 C CA -0.901 58.012 59.018 -0.176 0.000 1.465 1014 C CB 0.521 28.095 27.740 -0.277 0.000 1.890 1014 C HN 0.557 nan 8.230 nan 0.000 0.450 1015 V N -1.190 118.617 119.914 -0.178 0.000 3.049 1015 V HA 0.876 5.022 4.120 0.043 0.000 0.309 1015 V C 0.311 176.324 176.094 -0.134 0.000 1.148 1015 V CA 0.410 62.633 62.300 -0.127 0.000 0.990 1015 V CB 1.137 32.887 31.823 -0.123 0.000 1.039 1015 V HN 1.323 nan 8.190 nan 0.000 0.430 1016 T N -0.016 114.496 114.554 -0.071 0.000 3.480 1016 T HA 0.240 4.616 4.350 0.043 0.000 0.229 1016 T C 0.896 175.577 174.700 -0.031 0.000 0.944 1016 T CA 0.691 62.758 62.100 -0.054 0.000 1.388 1016 T CB -0.447 68.421 68.868 0.000 0.000 1.180 1016 T HN 0.788 nan 8.240 nan 0.000 0.414 1017 S N 3.992 119.693 115.700 0.002 0.000 2.572 1017 S HA 0.362 4.858 4.470 0.043 0.000 0.279 1017 S C -2.263 172.337 174.600 0.001 0.000 1.341 1017 S CA -0.939 57.267 58.200 0.011 0.000 1.043 1017 S CB 0.282 63.505 63.200 0.039 0.000 0.887 1017 S HN 0.476 nan 8.310 nan 0.000 0.516 1018 P HA 0.072 nan 4.420 nan 0.000 0.266 1018 P C -1.065 176.230 177.300 -0.008 0.000 1.195 1018 P CA 0.165 63.252 63.100 -0.021 0.000 0.768 1018 P CB 0.360 32.052 31.700 -0.013 0.000 0.838 1019 M N 2.816 122.372 119.600 -0.074 0.000 2.142 1019 M HA 0.185 4.691 4.480 0.043 0.000 0.299 1019 M C 0.091 176.304 176.300 -0.145 0.000 0.960 1019 M CA -0.412 54.821 55.300 -0.111 0.000 0.920 1019 M CB 1.339 33.738 32.600 -0.335 0.000 1.541 1019 M HN 0.186 nan 8.290 nan 0.000 0.429 1020 N N 4.109 122.792 118.700 -0.028 0.000 3.254 1020 N HA 0.217 4.983 4.740 0.043 0.000 0.308 1020 N C -0.025 175.476 175.510 -0.015 0.000 1.281 1020 N CA 0.124 53.165 53.050 -0.016 0.000 1.212 1020 N CB -0.068 38.443 38.487 0.040 0.000 1.478 1020 N HN 0.663 nan 8.380 nan 0.000 0.548 1021 I N 0.310 120.781 120.570 -0.164 0.000 2.775 1021 I HA -0.125 4.071 4.170 0.043 0.000 0.290 1021 I C 0.935 177.014 176.117 -0.064 0.000 1.203 1021 I CA 0.042 61.228 61.300 -0.189 0.000 1.433 1021 I CB 0.269 37.977 38.000 -0.487 0.000 1.354 1021 I HN 0.113 nan 8.210 nan 0.000 0.579 1022 D N 6.719 127.136 120.400 0.028 0.000 2.359 1022 D HA 0.048 4.714 4.640 0.043 0.000 0.250 1022 D C 0.552 176.901 176.300 0.082 0.000 1.264 1022 D CA -0.122 53.929 54.000 0.086 0.000 0.911 1022 D CB 0.532 41.440 40.800 0.180 0.000 1.056 1022 D HN 0.262 nan 8.370 nan 0.000 0.499 1023 R N 3.007 123.529 120.500 0.037 0.000 2.466 1023 R HA 0.097 4.463 4.340 0.043 0.000 0.279 1023 R C 0.240 176.559 176.300 0.032 0.000 0.976 1023 R CA -0.386 55.748 56.100 0.057 0.000 1.081 1023 R CB -0.518 29.794 30.300 0.020 0.000 1.215 1023 R HN 0.378 nan 8.270 nan 0.000 0.546 1024 N N 2.260 120.939 118.700 -0.036 0.000 2.416 1024 N HA -0.043 4.723 4.740 0.043 0.000 0.271 1024 N C 1.084 176.552 175.510 -0.069 0.000 1.245 1024 N CA 0.113 53.057 53.050 -0.177 0.000 0.940 1024 N CB 0.560 38.667 38.487 -0.634 0.000 1.175 1024 N HN 0.210 nan 8.380 nan 0.000 0.483 1025 I N 3.169 123.734 120.570 -0.008 0.000 2.423 1025 I HA -0.267 3.929 4.170 0.043 0.000 0.254 1025 I C 1.748 177.886 176.117 0.035 0.000 1.151 1025 I CA 1.314 62.639 61.300 0.042 0.000 1.421 1025 I CB 0.035 38.074 38.000 0.065 0.000 1.079 1025 I HN 0.630 nan 8.210 nan 0.000 0.431 1026 T N -3.824 110.737 114.554 0.012 0.000 3.085 1026 T HA -0.116 4.260 4.350 0.043 0.000 0.263 1026 T C 1.470 176.299 174.700 0.215 0.000 1.127 1026 T CA 0.922 63.072 62.100 0.083 0.000 1.103 1026 T CB -0.693 68.210 68.868 0.058 0.000 0.921 1026 T HN 0.545 nan 8.240 nan 0.000 0.510 1027 H N -0.220 118.889 119.070 0.065 0.000 2.551 1027 H HA 0.379 4.960 4.556 0.043 0.000 0.266 1027 H C 0.327 175.695 175.328 0.067 0.000 0.964 1027 H CA -0.583 55.500 56.048 0.059 0.000 1.180 1027 H CB 0.230 30.028 29.762 0.059 0.000 1.408 1027 H HN 0.288 nan 8.280 nan 0.000 0.563 1028 L N 2.130 123.478 121.223 0.207 0.000 2.397 1028 L HA 0.058 4.423 4.340 0.043 0.000 0.271 1028 L C 0.214 177.187 176.870 0.172 0.000 1.148 1028 L CA 0.106 55.045 54.840 0.165 0.000 0.825 1028 L CB 1.015 43.141 42.059 0.112 0.000 1.117 1028 L HN 0.205 nan 8.230 nan 0.000 0.456 1029 Q N 2.437 122.278 119.800 0.067 0.000 2.227 1029 Q HA 0.507 4.872 4.340 0.043 0.000 0.245 1029 Q C -1.412 174.592 176.000 0.006 0.000 0.926 1029 Q CA -0.446 55.301 55.803 -0.092 0.000 0.895 1029 Q CB 2.003 30.628 28.738 -0.190 0.000 1.230 1029 Q HN 0.505 nan 8.270 nan 0.000 0.450 1030 Y N -2.374 117.900 120.300 -0.044 0.000 2.764 1030 Y HA 0.617 5.193 4.550 0.042 0.000 0.331 1030 Y C -0.876 175.010 175.900 -0.023 0.000 1.280 1030 Y CA -1.710 56.373 58.100 -0.027 0.000 1.065 1030 Y CB 0.254 38.694 38.460 -0.034 0.000 1.319 1030 Y HN 0.800 nan 8.280 nan 0.000 0.453 1031 C N 0.098 119.537 119.300 0.230 0.000 2.407 1031 C HA 0.877 5.363 4.460 0.043 0.000 0.366 1031 C C 0.776 175.915 174.990 0.249 0.000 1.213 1031 C CA -0.072 59.028 59.018 0.137 0.000 2.011 1031 C CB 1.036 28.831 27.740 0.092 0.000 2.306 1031 C HN 1.353 nan 8.230 nan 0.000 0.527 1032 V N -2.315 117.688 119.914 0.147 0.000 2.991 1032 V HA 0.282 4.428 4.120 0.043 0.000 0.355 1032 V C 0.425 176.577 176.094 0.097 0.000 1.384 1032 V CA -0.322 62.063 62.300 0.142 0.000 1.171 1032 V CB -1.785 30.114 31.823 0.127 0.000 1.190 1032 V HN 0.991 nan 8.190 nan 0.000 0.540 1033 C N 2.245 121.600 119.300 0.092 0.000 2.563 1033 C HA 0.223 4.709 4.460 0.043 0.000 0.411 1033 C C 2.087 177.133 174.990 0.093 0.000 1.386 1033 C CA 0.305 59.370 59.018 0.078 0.000 1.703 1033 C CB -0.433 27.352 27.740 0.075 0.000 2.596 1033 C HN 0.820 nan 8.230 nan 0.000 0.605 1034 I N -0.150 120.464 120.570 0.073 0.000 3.875 1034 I HA 0.219 4.415 4.170 0.043 0.000 0.329 1034 I C 0.426 176.579 176.117 0.060 0.000 1.295 1034 I CA 0.109 61.456 61.300 0.078 0.000 1.129 1034 I CB -0.509 37.525 38.000 0.056 0.000 1.008 1034 I HN 0.676 nan 8.210 nan 0.000 0.413 1035 D N 0.814 121.245 120.400 0.052 0.000 2.720 1035 D HA 0.080 4.745 4.640 0.043 0.000 0.232 1035 D C 0.180 176.500 176.300 0.033 0.000 1.173 1035 D CA -0.160 53.852 54.000 0.021 0.000 1.082 1035 D CB -0.266 40.541 40.800 0.012 0.000 1.235 1035 D HN 0.136 nan 8.370 nan 0.000 0.636 1036 D N -0.972 119.437 120.400 0.016 0.000 2.460 1036 D HA 0.081 4.746 4.640 0.043 0.000 0.229 1036 D C 0.098 176.432 176.300 0.056 0.000 1.170 1036 D CA -0.644 53.375 54.000 0.032 0.000 0.827 1036 D CB -1.280 39.523 40.800 0.005 0.000 0.973 1036 D HN 0.453 nan 8.370 nan 0.000 0.496 1037 C N 0.751 120.087 119.300 0.059 0.000 4.268 1037 C HA -0.151 4.335 4.460 0.043 0.000 0.299 1037 C C 1.655 176.672 174.990 0.046 0.000 1.429 1037 C CA 0.925 59.978 59.018 0.059 0.000 2.018 1037 C CB -3.275 24.517 27.740 0.085 0.000 1.277 1037 C HN 0.630 nan 8.230 nan 0.000 0.767 1038 S N -1.367 114.352 115.700 0.031 0.000 2.554 1038 S HA 0.346 4.842 4.470 0.043 0.000 0.226 1038 S C 0.500 175.101 174.600 0.002 0.000 0.980 1038 S CA 0.521 58.733 58.200 0.021 0.000 0.939 1038 S CB 0.232 63.447 63.200 0.024 0.000 0.832 1038 S HN 1.128 nan 8.310 nan 0.000 0.486 1039 S N 1.519 117.219 115.700 -0.001 0.000 2.730 1039 S HA 0.483 4.979 4.470 0.043 0.000 0.284 1039 S C 1.083 175.668 174.600 -0.026 0.000 1.153 1039 S CA 0.061 58.254 58.200 -0.011 0.000 0.995 1039 S CB 1.212 64.409 63.200 -0.005 0.000 1.058 1039 S HN 0.469 nan 8.310 nan 0.000 0.552 1040 S N 0.249 115.929 115.700 -0.034 0.000 2.561 1040 S HA 0.052 4.548 4.470 0.043 0.000 0.225 1040 S C 0.603 175.175 174.600 -0.046 0.000 0.977 1040 S CA 0.289 58.459 58.200 -0.050 0.000 0.926 1040 S CB -0.785 62.386 63.200 -0.048 0.000 0.769 1040 S HN 0.709 nan 8.310 nan 0.000 0.533 1041 N N 0.686 119.368 118.700 -0.030 0.000 2.280 1041 N HA 0.188 4.953 4.740 0.043 0.000 0.192 1041 N C -0.052 175.444 175.510 -0.024 0.000 1.109 1041 N CA -0.093 52.941 53.050 -0.028 0.000 0.855 1041 N CB 0.138 38.615 38.487 -0.017 0.000 0.974 1041 N HN 0.489 nan 8.380 nan 0.000 0.482 1042 C N 1.112 120.400 119.300 -0.020 0.000 2.657 1042 C HA 0.143 4.629 4.460 0.043 0.000 0.404 1042 C C 2.052 177.025 174.990 -0.029 0.000 1.369 1042 C CA -0.472 58.542 59.018 -0.006 0.000 1.665 1042 C CB -1.057 26.689 27.740 0.010 0.000 2.453 1042 C HN 0.386 nan 8.230 nan 0.000 0.599 1043 M N 4.615 124.193 119.600 -0.037 0.000 2.213 1043 M HA -0.041 4.465 4.480 0.043 0.000 0.263 1043 M C 2.062 178.314 176.300 -0.080 0.000 1.062 1043 M CA 2.028 57.281 55.300 -0.079 0.000 1.105 1043 M CB -0.612 31.917 32.600 -0.118 0.000 1.385 1043 M HN 0.878 nan 8.290 nan 0.000 0.417 1044 C N -0.637 118.647 119.300 -0.026 0.000 2.422 1044 C HA -0.025 4.461 4.460 0.043 0.000 0.279 1044 C C 2.698 177.705 174.990 0.028 0.000 1.305 1044 C CA 0.841 59.868 59.018 0.015 0.000 1.757 1044 C CB -2.045 25.752 27.740 0.095 0.000 1.962 1044 C HN 0.745 nan 8.230 nan 0.000 0.499 1045 G N -0.441 108.358 108.800 -0.001 0.000 2.402 1045 G HA2 -0.169 3.817 3.960 0.043 0.000 0.216 1045 G HA3 -0.169 3.817 3.960 0.043 0.000 0.216 1045 G C 1.627 176.484 174.900 -0.072 0.000 1.162 1045 G CA 0.468 45.544 45.100 -0.041 0.000 0.777 1045 G HN 0.507 nan 8.290 nan 0.000 0.539 1046 Q N 0.237 119.989 119.800 -0.081 0.000 2.135 1046 Q HA 0.004 4.370 4.340 0.043 0.000 0.204 1046 Q C 2.748 178.696 176.000 -0.086 0.000 0.981 1046 Q CA 0.719 56.468 55.803 -0.090 0.000 0.856 1046 Q CB -0.467 28.214 28.738 -0.096 0.000 0.902 1046 Q HN 0.505 nan 8.270 nan 0.000 0.425 1047 L N 0.805 121.948 121.223 -0.134 0.000 2.079 1047 L HA -0.157 4.209 4.340 0.043 0.000 0.210 1047 L C 1.769 178.631 176.870 -0.013 0.000 1.081 1047 L CA 1.442 56.132 54.840 -0.251 0.000 0.752 1047 L CB -0.453 41.225 42.059 -0.635 0.000 0.896 1047 L HN 0.139 nan 8.230 nan 0.000 0.433 1048 S N -1.720 114.072 115.700 0.152 0.000 2.618 1048 S HA 0.317 4.813 4.470 0.043 0.000 0.242 1048 S C 0.972 175.730 174.600 0.264 0.000 0.972 1048 S CA -0.171 58.227 58.200 0.330 0.000 1.004 1048 S CB 0.460 63.901 63.200 0.401 0.000 0.778 1048 S HN 0.384 nan 8.310 nan 0.000 0.459 1049 M N -0.655 119.009 119.600 0.106 0.000 2.851 1049 M HA -0.301 4.205 4.480 0.043 0.000 0.163 1049 M C 0.391 176.608 176.300 -0.138 0.000 0.674 1049 M CA 2.171 57.496 55.300 0.043 0.000 0.624 1049 M CB -0.786 31.937 32.600 0.205 0.000 2.270 1049 M HN 0.794 nan 8.290 nan 0.000 0.266 1050 R N -0.657 119.649 120.500 -0.324 0.000 2.765 1050 R HA 0.554 4.920 4.340 0.043 0.000 0.277 1050 R C -1.200 174.682 176.300 -0.698 0.000 1.028 1050 R CA -0.569 55.215 56.100 -0.528 0.000 0.860 1050 R CB 1.229 31.098 30.300 -0.718 0.000 1.270 1050 R HN 0.294 nan 8.270 nan 0.000 0.484 1051 C N 2.254 121.279 119.300 -0.458 0.000 2.555 1051 C HA 0.361 4.847 4.460 0.043 0.000 0.385 1051 C C 0.289 175.023 174.990 -0.426 0.000 1.296 1051 C CA -0.495 58.324 59.018 -0.330 0.000 1.757 1051 C CB -1.221 26.451 27.740 -0.114 0.000 2.445 1051 C HN 0.842 nan 8.230 nan 0.000 0.571 1052 W N 3.696 124.852 121.300 -0.239 0.000 3.256 1052 W HA 0.246 4.925 4.660 0.030 0.000 0.269 1052 W C 0.145 176.549 176.519 -0.191 0.000 1.310 1052 W CA -0.595 56.630 57.345 -0.200 0.000 1.673 1052 W CB -0.347 29.007 29.460 -0.176 0.000 1.115 1052 W HN 0.608 nan 8.180 nan 0.000 0.686 1053 Y N 2.065 122.455 120.300 0.150 0.000 2.310 1053 Y HA 0.220 4.790 4.550 0.033 0.000 0.326 1053 Y C 0.804 176.752 175.900 0.079 0.000 1.151 1053 Y CA -2.063 56.100 58.100 0.105 0.000 1.195 1053 Y CB 0.318 38.837 38.460 0.098 0.000 1.210 1053 Y HN -0.083 nan 8.280 nan 0.000 0.483 1054 D N 0.548 121.100 120.400 0.254 0.000 2.529 1054 D HA 0.168 4.834 4.640 0.043 0.000 0.273 1054 D C 0.722 177.097 176.300 0.124 0.000 1.197 1054 D CA -0.793 53.299 54.000 0.153 0.000 1.070 1054 D CB 0.567 41.443 40.800 0.126 0.000 1.134 1054 D HN 0.539 nan 8.370 nan 0.000 0.590 1055 K N -1.009 119.442 120.400 0.084 0.000 2.360 1055 K HA -0.135 4.211 4.320 0.043 0.000 0.201 1055 K C 0.037 176.670 176.600 0.055 0.000 1.046 1055 K CA 1.179 57.503 56.287 0.062 0.000 0.940 1055 K CB -0.183 32.344 32.500 0.044 0.000 0.748 1055 K HN 0.246 nan 8.250 nan 0.000 0.465 1056 D N 0.284 120.722 120.400 0.064 0.000 2.369 1056 D HA 0.080 4.746 4.640 0.043 0.000 0.211 1056 D C 0.709 177.040 176.300 0.051 0.000 1.077 1056 D CA 0.728 54.760 54.000 0.053 0.000 0.842 1056 D CB 0.894 41.728 40.800 0.057 0.000 0.947 1056 D HN 0.509 nan 8.370 nan 0.000 0.509 1057 G N 1.777 110.611 108.800 0.057 0.000 2.136 1057 G HA2 -0.308 3.678 3.960 0.043 0.000 0.242 1057 G HA3 -0.308 3.678 3.960 0.043 0.000 0.242 1057 G C 0.308 175.268 174.900 0.099 0.000 0.989 1057 G CA -0.220 44.876 45.100 -0.007 0.000 0.682 1057 G HN 0.259 nan 8.290 nan 0.000 0.522 1058 R N -0.740 119.867 120.500 0.180 0.000 2.540 1058 R HA 0.672 5.038 4.340 0.043 0.000 0.287 1058 R C 0.761 177.210 176.300 0.248 0.000 0.980 1058 R CA -0.921 55.313 56.100 0.224 0.000 0.966 1058 R CB 1.060 31.454 30.300 0.155 0.000 1.106 1058 R HN 0.190 nan 8.270 nan 0.000 0.480 1059 L N 3.762 125.081 121.223 0.160 0.000 2.455 1059 L HA 0.104 4.470 4.340 0.043 0.000 0.272 1059 L C 0.201 177.128 176.870 0.097 0.000 1.174 1059 L CA -0.058 54.772 54.840 -0.017 0.000 0.869 1059 L CB 0.121 41.883 42.059 -0.494 0.000 1.130 1059 L HN 0.374 nan 8.230 nan 0.000 0.474 1060 L N 5.272 126.620 121.223 0.207 0.000 2.483 1060 L HA 0.013 4.378 4.340 0.043 0.000 0.275 1060 L C -1.171 175.842 176.870 0.239 0.000 1.220 1060 L CA -1.236 53.751 54.840 0.244 0.000 0.833 1060 L CB -0.011 42.243 42.059 0.325 0.000 1.102 1060 L HN 0.461 nan 8.230 nan 0.000 0.490 1061 P HA -0.183 nan 4.420 nan 0.000 0.218 1061 P C 0.725 178.127 177.300 0.170 0.000 1.146 1061 P CA 1.113 64.303 63.100 0.151 0.000 0.813 1061 P CB 0.084 31.853 31.700 0.116 0.000 0.778 1062 E N -1.410 118.929 120.200 0.232 0.000 2.511 1062 E HA -0.061 4.315 4.350 0.043 0.000 0.196 1062 E C 0.343 177.055 176.600 0.187 0.000 1.066 1062 E CA -0.125 56.419 56.400 0.239 0.000 0.871 1062 E CB -0.612 29.279 29.700 0.319 0.000 0.863 1062 E HN 0.288 nan 8.360 nan 0.000 0.520 1063 F N 3.222 123.146 119.950 -0.043 0.000 2.543 1063 F HA 0.083 4.635 4.527 0.042 0.000 0.375 1063 F C 0.601 176.212 175.800 -0.314 0.000 1.075 1063 F CA -0.603 57.134 58.000 -0.438 0.000 1.225 1063 F CB 0.456 39.227 39.000 -0.381 0.000 1.099 1063 F HN -0.243 nan 8.300 nan 0.000 0.561 1064 N N 7.515 125.671 118.700 -0.906 0.000 2.508 1064 N HA 0.022 4.788 4.740 0.043 0.000 0.253 1064 N C 1.008 176.215 175.510 -0.505 0.000 1.145 1064 N CA -0.034 52.688 53.050 -0.546 0.000 0.973 1064 N CB 0.365 38.571 38.487 -0.468 0.000 1.305 1064 N HN 0.677 nan 8.380 nan 0.000 0.506 1065 M N 1.217 120.726 119.600 -0.151 0.000 2.149 1065 M HA -0.136 4.370 4.480 0.043 0.000 0.261 1065 M C 1.615 177.908 176.300 -0.011 0.000 1.064 1065 M CA 1.044 56.359 55.300 0.025 0.000 1.102 1065 M CB -1.043 31.622 32.600 0.109 0.000 1.369 1065 M HN 0.534 nan 8.290 nan 0.000 0.408 1066 A N -0.732 122.063 122.820 -0.043 0.000 2.206 1066 A HA -0.004 4.342 4.320 0.043 0.000 0.211 1066 A C 1.020 178.576 177.584 -0.048 0.000 1.158 1066 A CA 0.691 52.717 52.037 -0.018 0.000 0.761 1066 A CB -0.198 18.795 19.000 -0.011 0.000 0.801 1066 A HN 0.562 nan 8.150 nan 0.000 0.473 1067 E N 0.071 120.194 120.200 -0.128 0.000 3.286 1067 E HA 0.196 4.572 4.350 0.043 0.000 0.309 1067 E C -3.005 173.434 176.600 -0.268 0.000 1.174 1067 E CA -1.492 54.825 56.400 -0.138 0.000 0.984 1067 E CB 0.896 30.526 29.700 -0.116 0.000 1.401 1067 E HN 0.134 nan 8.360 nan 0.000 0.388 1068 P HA 0.092 nan 4.420 nan 0.000 0.266 1068 P C -2.405 174.734 177.300 -0.269 0.000 1.195 1068 P CA -0.608 62.252 63.100 -0.401 0.000 0.768 1068 P CB 0.263 31.917 31.700 -0.077 0.000 0.838 1069 P HA 0.278 nan 4.420 nan 0.000 0.280 1069 P C -0.795 176.541 177.300 0.059 0.000 1.272 1069 P CA -0.501 62.546 63.100 -0.088 0.000 0.819 1069 P CB 1.021 32.689 31.700 -0.054 0.000 1.122 1070 L N 1.109 122.431 121.223 0.165 0.000 2.360 1070 L HA 0.320 4.686 4.340 0.043 0.000 0.276 1070 L C 0.679 177.704 176.870 0.258 0.000 1.121 1070 L CA -0.395 54.565 54.840 0.199 0.000 0.845 1070 L CB 0.010 42.244 42.059 0.292 0.000 1.143 1070 L HN 0.221 nan 8.230 nan 0.000 0.452 1071 I N 3.247 123.904 120.570 0.146 0.000 2.353 1071 I HA 0.248 4.443 4.170 0.043 0.000 0.293 1071 I C -0.703 175.466 176.117 0.087 0.000 0.992 1071 I CA -0.157 61.256 61.300 0.188 0.000 1.268 1071 I CB 1.224 39.294 38.000 0.116 0.000 1.387 1071 I HN 0.384 nan 8.210 nan 0.000 0.478 1072 F N 4.762 124.829 119.950 0.194 0.000 2.434 1072 F HA 0.317 4.869 4.527 0.041 0.000 0.367 1072 F C 0.523 176.418 175.800 0.158 0.000 1.093 1072 F CA -0.644 57.468 58.000 0.186 0.000 1.085 1072 F CB 0.845 39.916 39.000 0.117 0.000 1.322 1072 F HN 0.418 nan 8.300 nan 0.000 0.452 1073 E N 1.422 121.791 120.200 0.281 0.000 2.374 1073 E HA 0.186 4.562 4.350 0.043 0.000 0.260 1073 E C -0.235 176.497 176.600 0.220 0.000 1.101 1073 E CA -0.585 55.967 56.400 0.253 0.000 0.907 1073 E CB 0.972 30.791 29.700 0.198 0.000 1.014 1073 E HN 0.458 nan 8.360 nan 0.000 0.427 1074 C N 2.314 121.727 119.300 0.188 0.000 2.727 1074 C HA 0.060 4.546 4.460 0.043 0.000 0.401 1074 C C 0.700 175.775 174.990 0.143 0.000 1.294 1074 C CA -0.290 58.824 59.018 0.160 0.000 2.134 1074 C CB -1.058 26.767 27.740 0.143 0.000 2.724 1074 C HN 0.805 nan 8.230 nan 0.000 0.677 1075 N N -0.269 118.503 118.700 0.120 0.000 2.761 1075 N HA 0.342 5.108 4.740 0.043 0.000 0.283 1075 N C 0.510 176.051 175.510 0.052 0.000 1.377 1075 N CA -0.775 52.338 53.050 0.104 0.000 0.791 1075 N CB 0.225 38.742 38.487 0.049 0.000 1.540 1075 N HN 0.759 nan 8.380 nan 0.000 0.539 1076 H N -2.018 117.069 119.070 0.027 0.000 2.560 1076 H HA 0.131 4.713 4.556 0.043 0.000 0.283 1076 H C 0.817 176.110 175.328 -0.059 0.000 1.028 1076 H CA 1.119 57.157 56.048 -0.016 0.000 1.221 1076 H CB -0.414 29.337 29.762 -0.019 0.000 1.363 1076 H HN 0.650 nan 8.280 nan 0.000 0.594 1077 A N 0.870 123.475 122.820 -0.357 0.000 2.147 1077 A HA 0.139 4.485 4.320 0.043 0.000 0.211 1077 A C 1.370 178.706 177.584 -0.413 0.000 1.160 1077 A CA -0.096 51.702 52.037 -0.399 0.000 0.781 1077 A CB -0.244 18.531 19.000 -0.375 0.000 0.842 1077 A HN 0.423 nan 8.150 nan 0.000 0.475 1078 C N -0.382 118.847 119.300 -0.118 0.000 2.705 1078 C HA 0.292 4.778 4.460 0.043 0.000 0.382 1078 C C 2.042 177.007 174.990 -0.041 0.000 1.322 1078 C CA 0.279 59.312 59.018 0.026 0.000 2.290 1078 C CB 0.829 28.636 27.740 0.111 0.000 2.650 1078 C HN 0.537 nan 8.230 nan 0.000 0.695 1079 S N -0.278 115.442 115.700 0.032 0.000 2.524 1079 S HA 0.007 4.503 4.470 0.043 0.000 0.216 1079 S C 0.866 175.503 174.600 0.061 0.000 0.987 1079 S CA 0.010 58.219 58.200 0.015 0.000 0.909 1079 S CB -0.266 62.966 63.200 0.054 0.000 0.781 1079 S HN 0.933 nan 8.310 nan 0.000 0.521 1080 C N 0.618 119.986 119.300 0.114 0.000 2.705 1080 C HA 0.452 4.938 4.460 0.043 0.000 0.348 1080 C C 0.399 175.516 174.990 0.212 0.000 1.386 1080 C CA -1.634 57.509 59.018 0.208 0.000 2.361 1080 C CB -1.008 26.841 27.740 0.182 0.000 2.486 1080 C HN 0.472 nan 8.230 nan 0.000 0.728 1081 W N -0.201 121.117 121.300 0.030 0.000 2.283 1081 W HA 0.551 5.238 4.660 0.045 0.000 0.341 1081 W C 1.648 178.186 176.519 0.031 0.000 1.206 1081 W CA -0.455 56.906 57.345 0.026 0.000 1.294 1081 W CB 0.304 29.777 29.460 0.022 0.000 1.154 1081 W HN 0.715 nan 8.180 nan 0.000 0.613 1082 R N 2.036 122.671 120.500 0.226 0.000 2.341 1082 R HA -0.150 4.216 4.340 0.043 0.000 0.213 1082 R C 0.900 177.291 176.300 0.151 0.000 1.082 1082 R CA 1.542 57.729 56.100 0.144 0.000 1.017 1082 R CB -0.748 29.607 30.300 0.091 0.000 0.860 1082 R HN 0.496 nan 8.270 nan 0.000 0.473 1083 N N -0.836 117.984 118.700 0.200 0.000 2.282 1083 N HA 0.003 4.769 4.740 0.043 0.000 0.240 1083 N C 0.091 175.664 175.510 0.105 0.000 1.182 1083 N CA 0.032 53.159 53.050 0.129 0.000 0.874 1083 N CB -1.121 37.434 38.487 0.113 0.000 1.126 1083 N HN 0.279 nan 8.380 nan 0.000 0.516 1084 C N -0.125 119.254 119.300 0.131 0.000 2.705 1084 C HA 0.401 4.887 4.460 0.043 0.000 0.348 1084 C C 2.167 177.211 174.990 0.090 0.000 1.386 1084 C CA -0.625 58.458 59.018 0.109 0.000 2.361 1084 C CB 0.766 28.586 27.740 0.133 0.000 2.486 1084 C HN 0.459 nan 8.230 nan 0.000 0.728 1085 R N 1.112 121.667 120.500 0.091 0.000 2.096 1085 R HA -0.074 4.292 4.340 0.043 0.000 0.235 1085 R C 1.277 177.677 176.300 0.166 0.000 1.127 1085 R CA 1.932 58.096 56.100 0.106 0.000 0.968 1085 R CB -0.774 29.589 30.300 0.104 0.000 0.861 1085 R HN 0.876 nan 8.270 nan 0.000 0.440 1086 N N 0.860 119.672 118.700 0.187 0.000 2.843 1086 N HA 0.079 4.845 4.740 0.043 0.000 0.284 1086 N C -1.227 174.419 175.510 0.228 0.000 1.274 1086 N CA 0.012 53.232 53.050 0.282 0.000 1.045 1086 N CB -0.001 38.617 38.487 0.217 0.000 1.370 1086 N HN 0.108 nan 8.380 nan 0.000 0.525 1087 R N -0.358 120.205 120.500 0.106 0.000 2.531 1087 R HA 0.335 4.701 4.340 0.043 0.000 0.293 1087 R C -0.608 175.602 176.300 -0.150 0.000 1.124 1087 R CA -0.434 55.676 56.100 0.016 0.000 0.945 1087 R CB 1.423 31.748 30.300 0.042 0.000 1.195 1087 R HN -0.010 nan 8.270 nan 0.000 0.433 1088 V N 1.214 120.960 119.914 -0.281 0.000 3.629 1088 V HA -0.018 4.128 4.120 0.043 0.000 0.194 1088 V C 1.488 177.341 176.094 -0.402 0.000 1.343 1088 V CA 0.199 62.260 62.300 -0.398 0.000 1.292 1088 V CB 0.500 31.837 31.823 -0.810 0.000 1.287 1088 V HN 0.469 nan 8.190 nan 0.000 0.554 1089 V N 2.149 121.726 119.914 -0.563 0.000 2.469 1089 V HA -0.286 3.860 4.120 0.043 0.000 0.251 1089 V C 2.445 178.279 176.094 -0.433 0.000 1.064 1089 V CA 2.551 64.297 62.300 -0.923 0.000 1.066 1089 V CB -0.972 30.417 31.823 -0.723 0.000 0.667 1089 V HN 0.849 nan 8.190 nan 0.000 0.461 1090 Q N -0.234 119.435 119.800 -0.219 0.000 2.515 1090 Q HA -0.067 4.299 4.340 0.043 0.000 0.212 1090 Q C 1.292 177.261 176.000 -0.051 0.000 0.970 1090 Q CA 1.012 56.756 55.803 -0.098 0.000 0.941 1090 Q CB -0.331 28.384 28.738 -0.038 0.000 0.998 1090 Q HN 0.559 nan 8.270 nan 0.000 0.518 1091 N N 0.698 119.361 118.700 -0.061 0.000 2.353 1091 N HA 0.139 4.905 4.740 0.043 0.000 0.185 1091 N C 0.501 176.050 175.510 0.065 0.000 1.098 1091 N CA 1.056 54.108 53.050 0.004 0.000 0.872 1091 N CB 1.061 39.546 38.487 -0.003 0.000 0.970 1091 N HN 0.436 nan 8.380 nan 0.000 0.467 1092 G N 0.984 109.857 108.800 0.122 0.000 2.728 1092 G HA2 -0.247 3.739 3.960 0.043 0.000 0.294 1092 G HA3 -0.247 3.739 3.960 0.043 0.000 0.294 1092 G C -0.605 174.456 174.900 0.270 0.000 1.342 1092 G CA -0.690 44.533 45.100 0.205 0.000 0.866 1092 G HN 0.243 nan 8.290 nan 0.000 0.534 1093 L N 0.258 121.566 121.223 0.142 0.000 2.455 1093 L HA 0.534 4.900 4.340 0.043 0.000 0.272 1093 L C 1.397 178.270 176.870 0.005 0.000 1.174 1093 L CA 0.065 54.908 54.840 0.004 0.000 0.869 1093 L CB 0.309 42.370 42.059 0.003 0.000 1.130 1093 L HN 0.720 nan 8.230 nan 0.000 0.474 1094 R N 3.447 123.921 120.500 -0.043 0.000 2.549 1094 R HA 0.332 4.697 4.340 0.043 0.000 0.399 1094 R C -0.660 175.616 176.300 -0.040 0.000 0.964 1094 R CA -0.245 55.844 56.100 -0.018 0.000 1.173 1094 R CB 1.095 31.404 30.300 0.014 0.000 1.535 1094 R HN 0.611 nan 8.270 nan 0.000 0.551 1095 A N 1.344 124.119 122.820 -0.075 0.000 2.303 1095 A HA 0.478 4.824 4.320 0.043 0.000 0.320 1095 A C -0.363 177.194 177.584 -0.044 0.000 1.192 1095 A CA -0.655 51.343 52.037 -0.066 0.000 0.821 1095 A CB 0.550 19.489 19.000 -0.102 0.000 1.188 1095 A HN 0.195 nan 8.150 nan 0.000 0.492 1096 R N 2.144 122.627 120.500 -0.028 0.000 2.402 1096 R HA 0.296 4.662 4.340 0.043 0.000 0.331 1096 R C -0.594 175.697 176.300 -0.014 0.000 1.040 1096 R CA 0.447 56.536 56.100 -0.018 0.000 0.980 1096 R CB -0.198 30.092 30.300 -0.016 0.000 0.967 1096 R HN 0.633 nan 8.270 nan 0.000 0.440 1097 L N 1.729 122.950 121.223 -0.004 0.000 2.298 1097 L HA 0.529 4.895 4.340 0.043 0.000 0.268 1097 L C -0.108 176.781 176.870 0.031 0.000 1.010 1097 L CA -0.986 53.864 54.840 0.016 0.000 0.812 1097 L CB 1.699 43.775 42.059 0.029 0.000 1.331 1097 L HN 0.517 nan 8.230 nan 0.000 0.450 1098 Q N 1.365 121.204 119.800 0.065 0.000 2.327 1098 Q HA 0.342 4.708 4.340 0.043 0.000 0.265 1098 Q C -2.021 174.081 176.000 0.170 0.000 0.993 1098 Q CA -0.779 55.074 55.803 0.084 0.000 0.885 1098 Q CB 2.793 31.565 28.738 0.057 0.000 1.379 1098 Q HN 0.479 nan 8.270 nan 0.000 0.408 1099 L N 5.495 126.787 121.223 0.116 0.000 2.290 1099 L HA 0.520 4.886 4.340 0.043 0.000 0.284 1099 L C -1.527 175.485 176.870 0.238 0.000 1.078 1099 L CA 0.083 54.977 54.840 0.090 0.000 0.815 1099 L CB 0.342 42.288 42.059 -0.188 0.000 1.162 1099 L HN 0.596 nan 8.230 nan 0.000 0.435 1100 Y N 2.510 122.914 120.300 0.174 0.000 2.609 1100 Y HA 0.747 5.323 4.550 0.043 0.000 0.342 1100 Y C -0.724 175.344 175.900 0.279 0.000 1.058 1100 Y CA -1.565 56.673 58.100 0.231 0.000 1.055 1100 Y CB 0.892 39.414 38.460 0.103 0.000 1.292 1100 Y HN 0.599 nan 8.280 nan 0.000 0.476 1101 R N 2.300 122.825 120.500 0.042 0.000 2.216 1101 R HA 0.376 4.742 4.340 0.043 0.000 0.332 1101 R C -0.360 175.751 176.300 -0.314 0.000 1.056 1101 R CA 0.072 55.885 56.100 -0.478 0.000 0.901 1101 R CB 0.259 30.218 30.300 -0.567 0.000 1.039 1101 R HN 0.958 nan 8.270 nan 0.000 0.456 1102 T N 0.426 114.716 114.554 -0.440 0.000 2.862 1102 T HA 0.356 4.732 4.350 0.043 0.000 0.276 1102 T C 0.923 175.516 174.700 -0.178 0.000 0.974 1102 T CA -0.628 61.340 62.100 -0.219 0.000 0.966 1102 T CB 1.298 70.032 68.868 -0.223 0.000 1.072 1102 T HN 0.660 nan 8.240 nan 0.000 0.538 1103 R N 0.043 120.492 120.500 -0.085 0.000 2.189 1103 R HA 0.116 4.482 4.340 0.043 0.000 0.203 1103 R C 1.232 177.479 176.300 -0.088 0.000 1.012 1103 R CA 1.025 57.075 56.100 -0.083 0.000 1.015 1103 R CB 0.088 30.366 30.300 -0.037 0.000 0.938 1103 R HN 0.834 nan 8.270 nan 0.000 0.472 1104 D N -1.206 119.147 120.400 -0.078 0.000 2.498 1104 D HA 0.012 4.678 4.640 0.043 0.000 0.223 1104 D C 1.128 177.373 176.300 -0.091 0.000 1.125 1104 D CA 0.231 54.188 54.000 -0.071 0.000 0.835 1104 D CB 0.353 41.131 40.800 -0.036 0.000 1.086 1104 D HN 0.115 nan 8.370 nan 0.000 0.510 1105 M N 0.423 119.959 119.600 -0.106 0.000 2.504 1105 M HA 0.409 4.915 4.480 0.043 0.000 0.370 1105 M C 0.798 177.025 176.300 -0.121 0.000 1.110 1105 M CA 0.084 55.322 55.300 -0.104 0.000 0.938 1105 M CB 2.022 34.591 32.600 -0.052 0.000 1.460 1105 M HN 0.172 nan 8.290 nan 0.000 0.535 1106 G N 1.118 109.801 108.800 -0.194 0.000 2.509 1106 G HA2 -0.251 3.735 3.960 0.043 0.000 0.256 1106 G HA3 -0.251 3.735 3.960 0.043 0.000 0.256 1106 G C -0.935 173.726 174.900 -0.399 0.000 1.152 1106 G CA -0.513 44.421 45.100 -0.276 0.000 0.951 1106 G HN 0.448 nan 8.290 nan 0.000 0.559 1107 W N 1.158 122.417 121.300 -0.069 0.000 2.283 1107 W HA 0.579 5.265 4.660 0.042 0.000 0.341 1107 W C 0.793 177.208 176.519 -0.172 0.000 1.206 1107 W CA 0.651 57.898 57.345 -0.164 0.000 1.294 1107 W CB 1.513 30.878 29.460 -0.159 0.000 1.154 1107 W HN 1.090 nan 8.180 nan 0.000 0.613 1108 G N -0.281 108.470 108.800 -0.082 0.000 2.677 1108 G HA2 0.571 4.556 3.960 0.043 0.000 0.291 1108 G HA3 0.571 4.556 3.960 0.043 0.000 0.291 1108 G C -2.228 172.665 174.900 -0.012 0.000 1.435 1108 G CA -0.867 44.155 45.100 -0.130 0.000 0.826 1108 G HN 0.296 nan 8.290 nan 0.000 0.491 1109 V N 0.649 120.692 119.914 0.215 0.000 2.459 1109 V HA 0.752 4.897 4.120 0.043 0.000 0.295 1109 V C 0.282 176.597 176.094 0.368 0.000 1.029 1109 V CA -0.788 61.694 62.300 0.304 0.000 0.874 1109 V CB 1.325 33.285 31.823 0.229 0.000 0.985 1109 V HN 1.062 nan 8.190 nan 0.000 0.438 1110 R N 2.221 122.916 120.500 0.325 0.000 2.912 1110 R HA 0.826 5.191 4.340 0.043 0.000 0.262 1110 R C -0.573 175.750 176.300 0.039 0.000 1.057 1110 R CA -0.569 55.605 56.100 0.124 0.000 0.981 1110 R CB 1.873 32.077 30.300 -0.159 0.000 1.201 1110 R HN 0.549 nan 8.270 nan 0.000 0.484 1111 S N 0.441 116.136 115.700 -0.009 0.000 2.525 1111 S HA 0.365 4.861 4.470 0.043 0.000 0.290 1111 S C 0.365 174.942 174.600 -0.039 0.000 1.152 1111 S CA -0.955 57.234 58.200 -0.018 0.000 1.072 1111 S CB 0.800 63.988 63.200 -0.020 0.000 1.027 1111 S HN 0.630 nan 8.310 nan 0.000 0.500 1112 L N 3.482 124.686 121.223 -0.031 0.000 2.728 1112 L HA 0.328 4.694 4.340 0.043 0.000 0.238 1112 L C 0.590 177.443 176.870 -0.029 0.000 1.143 1112 L CA -0.185 54.633 54.840 -0.036 0.000 0.937 1112 L CB -0.225 41.817 42.059 -0.029 0.000 1.225 1112 L HN 0.719 nan 8.230 nan 0.000 0.507 1113 Q N -2.160 117.625 119.800 -0.025 0.000 2.501 1113 Q HA 0.369 4.735 4.340 0.043 0.000 0.288 1113 Q C -1.521 174.469 176.000 -0.016 0.000 1.051 1113 Q CA -1.051 54.741 55.803 -0.019 0.000 0.788 1113 Q CB 1.718 30.447 28.738 -0.015 0.000 1.469 1113 Q HN -0.160 nan 8.270 nan 0.000 0.416 1114 D N 1.148 121.542 120.400 -0.010 0.000 2.382 1114 D HA 0.364 5.030 4.640 0.043 0.000 0.245 1114 D C -0.488 175.811 176.300 -0.001 0.000 1.120 1114 D CA 0.328 54.325 54.000 -0.005 0.000 0.890 1114 D CB 0.829 41.630 40.800 0.001 0.000 1.201 1114 D HN 0.413 nan 8.370 nan 0.000 0.433 1115 I N 3.366 123.938 120.570 0.003 0.000 2.439 1115 I HA 0.200 4.396 4.170 0.043 0.000 0.283 1115 I C -2.393 173.740 176.117 0.026 0.000 1.023 1115 I CA -2.143 59.163 61.300 0.010 0.000 1.100 1115 I CB 2.168 40.167 38.000 -0.001 0.000 1.238 1115 I HN -0.058 nan 8.210 nan 0.000 0.445 1116 P HA 0.078 nan 4.420 nan 0.000 0.268 1116 P C -2.389 174.953 177.300 0.068 0.000 1.208 1116 P CA -0.811 62.319 63.100 0.049 0.000 0.777 1116 P CB -0.186 31.545 31.700 0.053 0.000 0.875 1117 P HA -0.016 nan 4.420 nan 0.000 0.269 1117 P C 0.615 177.983 177.300 0.115 0.000 1.215 1117 P CA 0.754 63.909 63.100 0.090 0.000 0.780 1117 P CB 0.189 31.937 31.700 0.080 0.000 0.898 1118 G N 0.951 109.836 108.800 0.141 0.000 2.160 1118 G HA2 -0.182 3.804 3.960 0.043 0.000 0.251 1118 G HA3 -0.182 3.804 3.960 0.043 0.000 0.251 1118 G C 0.022 175.100 174.900 0.297 0.000 1.008 1118 G CA 0.101 45.294 45.100 0.156 0.000 0.724 1118 G HN 0.661 nan 8.290 nan 0.000 0.514 1119 T N 0.713 115.437 114.554 0.284 0.000 2.795 1119 T HA 0.485 4.861 4.350 0.043 0.000 0.282 1119 T C -0.041 174.768 174.700 0.183 0.000 0.980 1119 T CA -0.435 61.810 62.100 0.242 0.000 1.012 1119 T CB 1.347 70.276 68.868 0.103 0.000 0.936 1119 T HN 0.579 nan 8.240 nan 0.000 0.457 1120 F N 4.721 124.587 119.950 -0.140 0.000 2.543 1120 F HA 0.265 4.815 4.527 0.038 0.000 0.375 1120 F C 0.654 176.269 175.800 -0.308 0.000 1.075 1120 F CA -0.323 57.258 58.000 -0.698 0.000 1.225 1120 F CB 0.216 38.824 39.000 -0.653 0.000 1.099 1120 F HN 0.325 nan 8.300 nan 0.000 0.561 1121 V N 4.685 124.102 119.914 -0.829 0.000 2.690 1121 V HA 0.099 4.245 4.120 0.043 0.000 0.240 1121 V C 0.558 176.124 176.094 -0.881 0.000 1.078 1121 V CA 1.073 62.992 62.300 -0.635 0.000 1.102 1121 V CB -0.092 31.589 31.823 -0.237 0.000 0.800 1121 V HN 1.022 nan 8.190 nan 0.000 0.479 1122 C N -1.511 117.295 119.300 -0.824 0.000 3.253 1122 C HA 0.647 5.133 4.460 0.043 0.000 0.342 1122 C C -0.823 174.194 174.990 0.045 0.000 1.306 1122 C CA -1.142 57.615 59.018 -0.434 0.000 1.207 1122 C CB 1.263 28.947 27.740 -0.094 0.000 1.479 1122 C HN 0.491 nan 8.230 nan 0.000 0.469 1123 E N -0.256 120.028 120.200 0.141 0.000 2.222 1123 E HA 0.482 4.858 4.350 0.043 0.000 0.272 1123 E C -1.772 174.819 176.600 -0.015 0.000 0.982 1123 E CA -0.534 55.895 56.400 0.049 0.000 0.842 1123 E CB 1.408 31.144 29.700 0.061 0.000 1.144 1123 E HN 0.729 nan 8.360 nan 0.000 0.397 1124 Y N 4.659 124.762 120.300 -0.329 0.000 2.595 1124 Y HA 0.282 4.858 4.550 0.042 0.000 0.347 1124 Y C -0.648 175.124 175.900 -0.213 0.000 1.025 1124 Y CA -0.481 57.463 58.100 -0.261 0.000 1.295 1124 Y CB 0.472 38.600 38.460 -0.554 0.000 1.147 1124 Y HN 0.283 nan 8.280 nan 0.000 0.515 1125 V N 3.987 123.730 119.914 -0.285 0.000 2.547 1125 V HA 1.081 5.227 4.120 0.043 0.000 0.299 1125 V C -0.097 175.842 176.094 -0.259 0.000 1.040 1125 V CA 0.319 62.492 62.300 -0.211 0.000 0.913 1125 V CB 1.154 32.875 31.823 -0.171 0.000 0.992 1125 V HN 0.848 nan 8.190 nan 0.000 0.449 1126 G N 3.031 111.759 108.800 -0.120 0.000 2.578 1126 G HA2 0.364 4.350 3.960 0.043 0.000 0.302 1126 G HA3 0.364 4.350 3.960 0.043 0.000 0.302 1126 G C -1.282 173.635 174.900 0.028 0.000 1.243 1126 G CA -0.482 44.587 45.100 -0.052 0.000 0.843 1126 G HN 0.966 nan 8.290 nan 0.000 0.486 1127 E N -0.133 120.135 120.200 0.114 0.000 2.259 1127 E HA 0.356 4.732 4.350 0.043 0.000 0.281 1127 E C -0.830 175.841 176.600 0.117 0.000 1.037 1127 E CA -0.576 55.894 56.400 0.116 0.000 0.854 1127 E CB 0.987 30.834 29.700 0.245 0.000 1.051 1127 E HN 0.220 nan 8.360 nan 0.000 0.409 1128 L N 7.446 128.707 121.223 0.063 0.000 2.295 1128 L HA 0.315 4.681 4.340 0.043 0.000 0.288 1128 L C -0.338 176.625 176.870 0.155 0.000 1.079 1128 L CA 0.178 55.077 54.840 0.098 0.000 0.830 1128 L CB 0.156 42.194 42.059 -0.034 0.000 1.200 1128 L HN 0.419 nan 8.230 nan 0.000 0.438 1129 I N 0.611 121.328 120.570 0.245 0.000 3.002 1129 I HA 0.765 4.961 4.170 0.043 0.000 0.310 1129 I C 0.143 176.472 176.117 0.352 0.000 1.087 1129 I CA -0.711 60.742 61.300 0.255 0.000 1.017 1129 I CB 2.202 40.319 38.000 0.195 0.000 1.226 1129 I HN 0.511 nan 8.210 nan 0.000 0.443 1130 S N 1.027 116.884 115.700 0.262 0.000 2.661 1130 S HA 0.173 4.669 4.470 0.043 0.000 0.265 1130 S C 0.605 175.189 174.600 -0.028 0.000 1.225 1130 S CA 0.009 58.258 58.200 0.081 0.000 0.986 1130 S CB 1.396 64.620 63.200 0.040 0.000 1.008 1130 S HN 0.830 nan 8.310 nan 0.000 0.565 1131 D N 0.838 121.131 120.400 -0.178 0.000 2.084 1131 D HA -0.135 4.530 4.640 0.043 0.000 0.196 1131 D C 2.247 178.519 176.300 -0.045 0.000 0.985 1131 D CA 2.091 56.027 54.000 -0.107 0.000 0.826 1131 D CB -0.660 40.045 40.800 -0.158 0.000 0.978 1131 D HN 0.652 nan 8.370 nan 0.000 0.456 1132 S N -0.321 115.351 115.700 -0.047 0.000 2.419 1132 S HA -0.173 4.322 4.470 0.043 0.000 0.233 1132 S C 1.880 176.488 174.600 0.013 0.000 1.016 1132 S CA 1.256 59.447 58.200 -0.014 0.000 0.974 1132 S CB -0.215 62.977 63.200 -0.012 0.000 0.786 1132 S HN 0.195 nan 8.310 nan 0.000 0.492 1133 E N 2.596 122.814 120.200 0.030 0.000 2.046 1133 E HA 0.118 4.494 4.350 0.043 0.000 0.190 1133 E C 2.061 178.702 176.600 0.069 0.000 0.982 1133 E CA 1.368 57.803 56.400 0.058 0.000 0.800 1133 E CB -0.925 28.826 29.700 0.085 0.000 0.756 1133 E HN 0.534 nan 8.360 nan 0.000 0.449 1134 A N 0.467 123.329 122.820 0.070 0.000 2.019 1134 A HA -0.162 4.183 4.320 0.043 0.000 0.219 1134 A C 1.948 179.563 177.584 0.051 0.000 1.164 1134 A CA 1.754 53.838 52.037 0.077 0.000 0.644 1134 A CB -0.738 18.308 19.000 0.076 0.000 0.805 1134 A HN 0.327 nan 8.150 nan 0.000 0.449 1135 D N -0.495 119.924 120.400 0.031 0.000 2.264 1135 D HA -0.099 4.567 4.640 0.043 0.000 0.208 1135 D C 1.675 177.989 176.300 0.023 0.000 0.966 1135 D CA 1.534 55.544 54.000 0.017 0.000 0.864 1135 D CB 0.048 40.850 40.800 0.004 0.000 0.933 1135 D HN 0.406 nan 8.370 nan 0.000 0.499 1136 V N -2.527 117.409 119.914 0.036 0.000 3.621 1136 V HA 0.338 4.484 4.120 0.043 0.000 0.285 1136 V C 0.373 176.501 176.094 0.056 0.000 1.346 1136 V CA -0.315 62.008 62.300 0.039 0.000 1.104 1136 V CB -0.267 31.578 31.823 0.037 0.000 0.913 1136 V HN -0.094 nan 8.190 nan 0.000 0.432 1137 R N 1.030 121.573 120.500 0.072 0.000 2.230 1137 R HA 0.502 4.868 4.340 0.043 0.000 0.337 1137 R C 1.573 177.922 176.300 0.082 0.000 1.063 1137 R CA 0.547 56.709 56.100 0.103 0.000 0.935 1137 R CB 1.216 31.603 30.300 0.144 0.000 1.121 1137 R HN 0.556 nan 8.270 nan 0.000 0.486 1138 E N 2.700 122.947 120.200 0.079 0.000 2.086 1138 E HA -0.239 4.137 4.350 0.043 0.000 0.200 1138 E C 0.720 177.351 176.600 0.053 0.000 1.012 1138 E CA 1.668 58.103 56.400 0.057 0.000 0.812 1138 E CB -0.201 29.537 29.700 0.062 0.000 0.743 1138 E HN 0.582 nan 8.360 nan 0.000 0.453 1139 E N 1.678 121.926 120.200 0.080 0.000 2.003 1139 E HA 0.214 4.590 4.350 0.043 0.000 0.279 1139 E C -0.616 176.021 176.600 0.062 0.000 1.132 1139 E CA 0.142 56.580 56.400 0.064 0.000 0.888 1139 E CB 0.725 30.454 29.700 0.049 0.000 1.056 1139 E HN 0.494 nan 8.360 nan 0.000 0.399 1140 D N 1.823 122.243 120.400 0.034 0.000 2.501 1140 D HA 0.066 4.732 4.640 0.043 0.000 0.224 1140 D C 0.220 176.524 176.300 0.007 0.000 1.202 1140 D CA -0.163 53.853 54.000 0.027 0.000 0.829 1140 D CB 0.041 40.834 40.800 -0.013 0.000 1.023 1140 D HN 0.207 nan 8.370 nan 0.000 0.499 1141 S N -0.466 115.227 115.700 -0.011 0.000 2.481 1141 S HA -0.033 4.463 4.470 0.043 0.000 0.231 1141 S C 0.177 174.568 174.600 -0.349 0.000 0.996 1141 S CA 0.289 58.406 58.200 -0.140 0.000 0.942 1141 S CB -0.339 62.688 63.200 -0.289 0.000 0.768 1141 S HN 0.411 nan 8.310 nan 0.000 0.520 1142 Y N 0.653 120.966 120.300 0.023 0.000 2.736 1142 Y HA 0.522 5.097 4.550 0.043 0.000 0.293 1142 Y C -0.366 175.624 175.900 0.151 0.000 1.062 1142 Y CA -0.727 57.396 58.100 0.039 0.000 1.247 1142 Y CB 0.180 38.583 38.460 -0.095 0.000 1.200 1142 Y HN 0.054 nan 8.280 nan 0.000 0.552 1143 L N 0.643 121.996 121.223 0.218 0.000 2.325 1143 L HA 0.491 4.857 4.340 0.043 0.000 0.278 1143 L C -1.162 175.813 176.870 0.174 0.000 1.023 1143 L CA -0.881 54.090 54.840 0.219 0.000 0.811 1143 L CB 1.180 43.315 42.059 0.126 0.000 1.249 1143 L HN 0.170 nan 8.230 nan 0.000 0.431 1144 F N 2.932 122.910 119.950 0.047 0.000 2.507 1144 F HA 0.407 4.960 4.527 0.043 0.000 0.328 1144 F C -0.385 175.405 175.800 -0.016 0.000 1.136 1144 F CA -0.778 57.148 58.000 -0.124 0.000 0.930 1144 F CB 1.194 39.895 39.000 -0.499 0.000 1.166 1144 F HN 0.434 nan 8.300 nan 0.000 0.436 1145 D N 6.958 127.232 120.400 -0.209 0.000 2.351 1145 D HA 0.287 4.953 4.640 0.043 0.000 0.251 1145 D C -0.422 175.955 176.300 0.129 0.000 1.137 1145 D CA 0.278 54.266 54.000 -0.020 0.000 0.879 1145 D CB 1.860 42.603 40.800 -0.095 0.000 1.181 1145 D HN 0.493 nan 8.370 nan 0.000 0.448 1146 L N 3.055 124.392 121.223 0.190 0.000 2.384 1146 L HA 0.230 4.596 4.340 0.043 0.000 0.261 1146 L C -0.108 176.843 176.870 0.135 0.000 1.024 1146 L CA -0.849 54.112 54.840 0.201 0.000 0.899 1146 L CB 0.757 42.957 42.059 0.234 0.000 1.243 1146 L HN 0.338 nan 8.230 nan 0.000 0.449 1147 D N 1.187 121.643 120.400 0.093 0.000 2.506 1147 D HA 0.430 5.096 4.640 0.043 0.000 0.254 1147 D C -0.204 176.134 176.300 0.062 0.000 1.089 1147 D CA -0.843 53.194 54.000 0.062 0.000 1.050 1147 D CB 1.460 42.279 40.800 0.031 0.000 1.221 1147 D HN 0.357 nan 8.370 nan 0.000 0.589 1148 N N -1.921 116.805 118.700 0.042 0.000 4.003 1148 N HA 0.076 4.842 4.740 0.043 0.000 0.106 1148 N C -1.057 174.468 175.510 0.025 0.000 0.950 1148 N CA -0.040 53.034 53.050 0.040 0.000 2.625 1148 N CB -0.705 37.816 38.487 0.057 0.000 1.453 1148 N HN 0.710 nan 8.380 nan 0.000 0.786 1149 K N 0.526 120.933 120.400 0.012 0.000 2.604 1149 K HA 0.275 4.621 4.320 0.043 0.000 0.278 1149 K C 0.692 177.296 176.600 0.006 0.000 0.975 1149 K CA 1.653 57.940 56.287 0.000 0.000 1.066 1149 K CB -0.422 32.076 32.500 -0.002 0.000 0.840 1149 K HN 0.729 nan 8.250 nan 0.000 0.491 1150 D N -0.753 119.647 120.400 0.001 0.000 3.899 1150 D HA 0.452 5.118 4.640 0.043 0.000 0.270 1150 D C 1.333 177.635 176.300 0.004 0.000 0.842 1150 D CA 1.102 55.106 54.000 0.007 0.000 0.782 1150 D CB -1.063 39.746 40.800 0.015 0.000 1.750 1150 D HN 2.055 nan 8.370 nan 0.000 0.244 1151 G N -0.175 108.620 108.800 -0.009 0.000 2.218 1151 G HA2 -0.097 3.889 3.960 0.043 0.000 0.216 1151 G HA3 -0.097 3.889 3.960 0.043 0.000 0.216 1151 G C 0.050 174.927 174.900 -0.037 0.000 0.994 1151 G CA 0.361 45.452 45.100 -0.015 0.000 0.637 1151 G HN 0.812 nan 8.290 nan 0.000 0.505 1152 E N -0.348 119.831 120.200 -0.036 0.000 2.248 1152 E HA 0.672 5.047 4.350 0.043 0.000 0.267 1152 E C -1.152 175.371 176.600 -0.127 0.000 0.877 1152 E CA -0.838 55.511 56.400 -0.085 0.000 0.759 1152 E CB 3.173 32.923 29.700 0.083 0.000 1.182 1152 E HN 0.232 nan 8.360 nan 0.000 0.418 1153 V N 3.090 122.788 119.914 -0.361 0.000 2.852 1153 V HA 0.307 4.452 4.120 0.043 0.000 0.300 1153 V C -1.648 174.148 176.094 -0.495 0.000 1.205 1153 V CA -0.831 61.328 62.300 -0.237 0.000 0.940 1153 V CB 1.219 32.966 31.823 -0.125 0.000 1.047 1153 V HN 0.619 nan 8.190 nan 0.000 0.429 1154 Y N 1.942 122.254 120.300 0.020 0.000 2.630 1154 Y HA 0.827 5.403 4.550 0.043 0.000 0.337 1154 Y C 0.306 176.280 175.900 0.124 0.000 1.051 1154 Y CA -0.595 57.559 58.100 0.090 0.000 1.121 1154 Y CB 2.059 40.599 38.460 0.133 0.000 1.299 1154 Y HN 0.675 nan 8.280 nan 0.000 0.498 1155 C N 1.007 120.498 119.300 0.319 0.000 3.154 1155 C HA 0.668 5.154 4.460 0.043 0.000 0.312 1155 C C -0.672 174.496 174.990 0.297 0.000 1.349 1155 C CA -1.144 58.035 59.018 0.268 0.000 1.518 1155 C CB 1.751 29.606 27.740 0.191 0.000 1.934 1155 C HN 0.599 nan 8.230 nan 0.000 0.462 1156 I N 1.912 122.669 120.570 0.311 0.000 2.420 1156 I HA 0.233 4.428 4.170 0.043 0.000 0.282 1156 I C -1.064 175.250 176.117 0.328 0.000 1.019 1156 I CA 0.231 61.712 61.300 0.301 0.000 1.130 1156 I CB 1.033 39.233 38.000 0.334 0.000 1.262 1156 I HN 0.595 nan 8.210 nan 0.000 0.454 1157 D N 5.696 126.242 120.400 0.243 0.000 2.359 1157 D HA 0.391 5.057 4.640 0.043 0.000 0.230 1157 D C 0.471 176.854 176.300 0.138 0.000 1.118 1157 D CA -0.213 53.914 54.000 0.212 0.000 0.844 1157 D CB 1.842 42.764 40.800 0.204 0.000 1.059 1157 D HN 0.612 nan 8.370 nan 0.000 0.493 1158 A N 4.305 127.175 122.820 0.084 0.000 2.379 1158 A HA 0.092 4.438 4.320 0.043 0.000 0.236 1158 A C 1.844 179.239 177.584 -0.315 0.000 1.272 1158 A CA -0.171 51.794 52.037 -0.119 0.000 0.886 1158 A CB -0.048 18.777 19.000 -0.291 0.000 0.962 1158 A HN 0.446 nan 8.150 nan 0.000 0.504 1159 R N 0.005 120.294 120.500 -0.352 0.000 2.062 1159 R HA -0.043 4.323 4.340 0.043 0.000 0.231 1159 R C 0.933 176.743 176.300 -0.816 0.000 1.136 1159 R CA 2.265 57.885 56.100 -0.800 0.000 0.948 1159 R CB -0.681 29.096 30.300 -0.872 0.000 0.845 1159 R HN 0.430 nan 8.270 nan 0.000 0.430 1160 F N -2.036 117.773 119.950 -0.236 0.000 2.530 1160 F HA 0.266 4.819 4.527 0.043 0.000 0.292 1160 F C -0.018 175.387 175.800 -0.659 0.000 1.109 1160 F CA 0.084 57.828 58.000 -0.427 0.000 1.450 1160 F CB 0.127 38.844 39.000 -0.471 0.000 1.114 1160 F HN -0.130 nan 8.300 nan 0.000 0.560 1161 Y N -0.403 119.940 120.300 0.070 0.000 2.386 1161 Y HA 0.652 5.227 4.550 0.043 0.000 0.334 1161 Y C 0.298 176.130 175.900 -0.114 0.000 1.002 1161 Y CA -1.483 56.615 58.100 -0.002 0.000 1.068 1161 Y CB 1.746 40.202 38.460 -0.005 0.000 1.203 1161 Y HN -0.018 nan 8.280 nan 0.000 0.443 1162 G N 2.158 110.935 108.800 -0.039 0.000 2.451 1162 G HA2 0.358 4.344 3.960 0.043 0.000 0.292 1162 G HA3 0.358 4.344 3.960 0.043 0.000 0.292 1162 G C -1.756 172.867 174.900 -0.462 0.000 1.427 1162 G CA -1.094 43.844 45.100 -0.270 0.000 0.792 1162 G HN 0.584 nan 8.290 nan 0.000 0.498 1163 N N -1.476 116.882 118.700 -0.570 0.000 2.879 1163 N HA 0.394 5.160 4.740 0.043 0.000 0.329 1163 N C 1.436 176.809 175.510 -0.228 0.000 1.337 1163 N CA 0.015 52.580 53.050 -0.809 0.000 0.844 1163 N CB 0.999 39.174 38.487 -0.520 0.000 1.236 1163 N HN 0.827 nan 8.380 nan 0.000 0.601 1164 V N 0.725 120.779 119.914 0.232 0.000 2.363 1164 V HA -0.271 3.875 4.120 0.043 0.000 0.254 1164 V C 1.964 178.167 176.094 0.182 0.000 1.074 1164 V CA 2.729 65.244 62.300 0.358 0.000 1.069 1164 V CB -1.072 30.951 31.823 0.333 0.000 0.659 1164 V HN 0.709 nan 8.190 nan 0.000 0.455 1165 S N 0.125 115.861 115.700 0.060 0.000 2.465 1165 S HA -0.218 4.278 4.470 0.043 0.000 0.241 1165 S C 1.795 176.424 174.600 0.048 0.000 1.000 1165 S CA 1.611 59.879 58.200 0.114 0.000 0.964 1165 S CB -0.504 62.806 63.200 0.184 0.000 0.763 1165 S HN 0.880 nan 8.310 nan 0.000 0.512 1166 R N 0.056 120.408 120.500 -0.246 0.000 2.189 1166 R HA 0.021 4.387 4.340 0.043 0.000 0.218 1166 R C 0.764 176.940 176.300 -0.206 0.000 1.074 1166 R CA 1.185 57.099 56.100 -0.311 0.000 0.991 1166 R CB -0.490 29.387 30.300 -0.705 0.000 0.883 1166 R HN 0.359 nan 8.270 nan 0.000 0.457 1167 F N 1.325 121.339 119.950 0.106 0.000 2.727 1167 F HA 0.378 4.930 4.527 0.042 0.000 0.302 1167 F C 0.599 176.498 175.800 0.165 0.000 1.097 1167 F CA -0.747 57.333 58.000 0.133 0.000 1.330 1167 F CB 0.222 39.265 39.000 0.072 0.000 1.084 1167 F HN -0.143 nan 8.300 nan 0.000 0.578 1168 I N 1.441 122.213 120.570 0.337 0.000 2.452 1168 I HA 0.033 4.229 4.170 0.043 0.000 0.287 1168 I C 0.196 176.489 176.117 0.294 0.000 1.079 1168 I CA -0.182 61.299 61.300 0.303 0.000 1.387 1168 I CB 0.159 38.355 38.000 0.328 0.000 1.404 1168 I HN 0.010 nan 8.210 nan 0.000 0.522 1169 N N 4.669 123.471 118.700 0.168 0.000 2.483 1169 N HA 0.112 4.878 4.740 0.043 0.000 0.269 1169 N C -0.135 175.247 175.510 -0.214 0.000 1.209 1169 N CA -0.380 52.705 53.050 0.060 0.000 0.969 1169 N CB 0.680 39.193 38.487 0.043 0.000 1.173 1169 N HN 0.522 nan 8.380 nan 0.000 0.475 1170 H N 0.781 119.368 119.070 -0.805 0.000 2.707 1170 H HA 0.096 4.678 4.556 0.044 0.000 0.359 1170 H C -0.967 174.157 175.328 -0.341 0.000 1.113 1170 H CA 0.673 56.030 56.048 -1.152 0.000 1.422 1170 H CB 0.436 29.198 29.762 -1.667 0.000 1.443 1170 H HN 0.602 nan 8.280 nan 0.000 0.591 1171 H N 2.613 121.115 119.070 -0.947 0.000 3.042 1171 H HA 0.218 4.801 4.556 0.044 0.000 0.345 1171 H C 0.184 175.231 175.328 -0.468 0.000 1.052 1171 H CA -0.629 55.170 56.048 -0.414 0.000 1.311 1171 H CB 0.656 30.295 29.762 -0.205 0.000 1.810 1171 H HN 0.630 nan 8.280 nan 0.000 0.505 1172 C N 2.670 121.803 119.300 -0.279 0.000 2.432 1172 C HA 0.023 4.509 4.460 0.043 0.000 0.282 1172 C C 0.684 175.698 174.990 0.041 0.000 1.388 1172 C CA 0.485 59.472 59.018 -0.051 0.000 1.777 1172 C CB -0.345 27.368 27.740 -0.045 0.000 1.882 1172 C HN 0.670 nan 8.230 nan 0.000 0.520 1173 E N 0.704 121.037 120.200 0.222 0.000 3.898 1173 E HA 0.193 4.569 4.350 0.043 0.000 0.219 1173 E C -2.491 174.272 176.600 0.272 0.000 1.207 1173 E CA -1.230 55.310 56.400 0.234 0.000 1.240 1173 E CB 0.372 30.187 29.700 0.191 0.000 1.239 1173 E HN 0.436 nan 8.360 nan 0.000 0.422 1174 P HA -0.019 nan 4.420 nan 0.000 0.266 1174 P C 0.234 177.544 177.300 0.016 0.000 1.195 1174 P CA 0.014 63.140 63.100 0.043 0.000 0.768 1174 P CB 0.749 32.504 31.700 0.091 0.000 0.838 1175 N N 2.095 120.771 118.700 -0.040 0.000 2.336 1175 N HA 0.077 4.843 4.740 0.043 0.000 0.189 1175 N C 0.087 175.631 175.510 0.056 0.000 1.113 1175 N CA 0.288 53.336 53.050 -0.003 0.000 0.858 1175 N CB -0.145 38.314 38.487 -0.047 0.000 0.970 1175 N HN 0.346 nan 8.380 nan 0.000 0.471 1176 L N 0.063 121.337 121.223 0.085 0.000 2.381 1176 L HA 0.634 5.000 4.340 0.043 0.000 0.268 1176 L C -1.054 175.980 176.870 0.274 0.000 0.997 1176 L CA -1.267 53.659 54.840 0.144 0.000 0.818 1176 L CB 2.656 44.701 42.059 -0.023 0.000 1.310 1176 L HN -0.165 nan 8.230 nan 0.000 0.416 1177 V N 4.511 124.657 119.914 0.387 0.000 2.577 1177 V HA 0.584 4.730 4.120 0.043 0.000 0.303 1177 V C -2.366 174.023 176.094 0.492 0.000 1.042 1177 V CA -1.888 60.659 62.300 0.413 0.000 0.872 1177 V CB 2.854 34.864 31.823 0.313 0.000 0.998 1177 V HN 0.535 nan 8.190 nan 0.000 0.423 1178 P HA 0.279 nan 4.420 nan 0.000 0.276 1178 P C -1.085 176.308 177.300 0.156 0.000 1.235 1178 P CA 0.060 63.248 63.100 0.146 0.000 0.772 1178 P CB 1.480 33.270 31.700 0.149 0.000 0.871 1179 V N 4.995 124.973 119.914 0.107 0.000 2.588 1179 V HA 0.368 4.514 4.120 0.043 0.000 0.304 1179 V C 0.579 176.681 176.094 0.013 0.000 1.042 1179 V CA -0.884 61.496 62.300 0.133 0.000 0.877 1179 V CB 1.977 33.934 31.823 0.223 0.000 0.996 1179 V HN 0.432 nan 8.190 nan 0.000 0.425 1180 R N 2.698 123.190 120.500 -0.013 0.000 2.248 1180 R HA 0.619 4.985 4.340 0.043 0.000 0.328 1180 R C -0.866 175.321 176.300 -0.188 0.000 1.067 1180 R CA -0.172 55.852 56.100 -0.128 0.000 0.924 1180 R CB 1.181 31.443 30.300 -0.064 0.000 1.013 1180 R HN 0.552 nan 8.270 nan 0.000 0.454 1181 V N 4.202 123.911 119.914 -0.342 0.000 2.769 1181 V HA 0.522 4.668 4.120 0.043 0.000 0.312 1181 V C -0.676 175.017 176.094 -0.667 0.000 1.061 1181 V CA -0.820 61.281 62.300 -0.331 0.000 0.931 1181 V CB 1.786 33.517 31.823 -0.153 0.000 1.010 1181 V HN 0.496 nan 8.190 nan 0.000 0.433 1182 F N 2.665 122.406 119.950 -0.348 0.000 2.529 1182 F HA 0.702 5.254 4.527 0.042 0.000 0.320 1182 F C 0.475 176.155 175.800 -0.200 0.000 1.118 1182 F CA -0.377 57.400 58.000 -0.371 0.000 0.915 1182 F CB 2.107 40.745 39.000 -0.604 0.000 1.161 1182 F HN 0.415 nan 8.300 nan 0.000 0.445 1183 M N 1.172 120.748 119.600 -0.041 0.000 2.875 1183 M HA 0.320 4.826 4.480 0.043 0.000 0.174 1183 M C 1.842 178.188 176.300 0.077 0.000 2.056 1183 M CA 0.501 55.817 55.300 0.026 0.000 1.413 1183 M CB -0.447 32.139 32.600 -0.023 0.000 1.229 1183 M HN 0.553 nan 8.290 nan 0.000 0.612 1184 A N 0.273 123.131 122.820 0.063 0.000 1.933 1184 A HA -0.073 4.273 4.320 0.043 0.000 0.218 1184 A C 0.660 178.407 177.584 0.271 0.000 1.175 1184 A CA 1.769 53.934 52.037 0.212 0.000 0.628 1184 A CB -1.093 18.005 19.000 0.162 0.000 0.814 1184 A HN 0.745 nan 8.150 nan 0.000 0.444 1185 H N -3.667 115.539 119.070 0.225 0.000 2.834 1185 H HA 0.727 5.309 4.556 0.044 0.000 0.369 1185 H C -0.708 174.810 175.328 0.316 0.000 1.174 1185 H CA -0.985 55.202 56.048 0.233 0.000 1.165 1185 H CB 0.879 30.756 29.762 0.192 0.000 1.820 1185 H HN 0.056 nan 8.280 nan 0.000 0.558 1186 Q N 0.598 120.667 119.800 0.449 0.000 2.318 1186 Q HA 0.132 4.498 4.340 0.043 0.000 0.371 1186 Q C -0.905 175.244 176.000 0.249 0.000 0.896 1186 Q CA -0.367 55.603 55.803 0.279 0.000 1.134 1186 Q CB 0.749 29.602 28.738 0.192 0.000 1.329 1186 Q HN 0.580 nan 8.270 nan 0.000 0.413 1187 D N 1.385 122.154 120.400 0.615 0.000 2.393 1187 D HA 0.091 4.757 4.640 0.043 0.000 0.232 1187 D C 0.993 177.562 176.300 0.447 0.000 1.192 1187 D CA -0.094 54.142 54.000 0.393 0.000 0.882 1187 D CB 0.837 41.838 40.800 0.336 0.000 1.038 1187 D HN 0.366 nan 8.370 nan 0.000 0.499 1188 L N 3.414 124.738 121.223 0.169 0.000 2.197 1188 L HA -0.219 4.147 4.340 0.043 0.000 0.215 1188 L C 2.356 179.362 176.870 0.227 0.000 1.095 1188 L CA 1.131 56.095 54.840 0.207 0.000 0.764 1188 L CB -0.213 41.879 42.059 0.055 0.000 0.897 1188 L HN 0.310 nan 8.230 nan 0.000 0.436 1189 R N -0.656 119.825 120.500 -0.032 0.000 2.237 1189 R HA -0.079 4.287 4.340 0.043 0.000 0.219 1189 R C 0.108 176.059 176.300 -0.581 0.000 1.080 1189 R CA 0.791 56.670 56.100 -0.368 0.000 0.995 1189 R CB -0.081 29.761 30.300 -0.764 0.000 0.875 1189 R HN 0.186 nan 8.270 nan 0.000 0.462 1190 F N 1.616 121.668 119.950 0.170 0.000 2.530 1190 F HA 0.318 4.870 4.527 0.042 0.000 0.318 1190 F C -2.035 173.795 175.800 0.050 0.000 1.356 1190 F CA -3.228 54.831 58.000 0.097 0.000 1.135 1190 F CB 0.548 39.544 39.000 -0.006 0.000 1.315 1190 F HN -0.166 nan 8.300 nan 0.000 0.549 1191 P HA 0.187 nan 4.420 nan 0.000 0.272 1191 P C -0.336 176.755 177.300 -0.348 0.000 1.230 1191 P CA -0.322 62.410 63.100 -0.613 0.000 0.788 1191 P CB 1.260 32.709 31.700 -0.417 0.000 0.949 1192 R N 1.160 121.379 120.500 -0.469 0.000 2.474 1192 R HA 0.487 4.853 4.340 0.043 0.000 0.295 1192 R C -0.100 176.005 176.300 -0.326 0.000 0.980 1192 R CA -1.001 54.921 56.100 -0.298 0.000 0.934 1192 R CB 0.872 31.014 30.300 -0.263 0.000 1.101 1192 R HN 0.421 nan 8.270 nan 0.000 0.469 1193 I N 2.753 123.103 120.570 -0.368 0.000 2.291 1193 I HA 0.238 4.434 4.170 0.043 0.000 0.292 1193 I C 0.250 176.052 176.117 -0.525 0.000 1.064 1193 I CA -0.329 60.639 61.300 -0.553 0.000 1.269 1193 I CB 0.581 37.971 38.000 -1.018 0.000 1.418 1193 I HN 0.609 nan 8.210 nan 0.000 0.485 1194 A N 7.306 129.916 122.820 -0.350 0.000 2.288 1194 A HA 0.735 5.080 4.320 0.043 0.000 0.320 1194 A C -0.847 176.663 177.584 -0.123 0.000 1.217 1194 A CA -0.393 51.552 52.037 -0.153 0.000 0.840 1194 A CB 0.428 19.430 19.000 0.003 0.000 1.179 1194 A HN 0.398 nan 8.150 nan 0.000 0.504 1195 F N 1.523 121.501 119.950 0.046 0.000 2.408 1195 F HA 0.621 5.172 4.527 0.041 0.000 0.344 1195 F C -0.301 175.465 175.800 -0.058 0.000 1.112 1195 F CA -0.371 57.642 58.000 0.023 0.000 1.096 1195 F CB 1.067 40.029 39.000 -0.064 0.000 1.129 1195 F HN 0.444 nan 8.300 nan 0.000 0.486 1196 F N 0.661 120.790 119.950 0.300 0.000 2.551 1196 F HA 0.394 4.945 4.527 0.039 0.000 0.316 1196 F C 0.085 175.969 175.800 0.140 0.000 1.089 1196 F CA -1.115 56.997 58.000 0.187 0.000 0.915 1196 F CB 1.929 40.995 39.000 0.108 0.000 1.186 1196 F HN 0.385 nan 8.300 nan 0.000 0.456 1197 S N -0.533 115.325 115.700 0.263 0.000 2.549 1197 S HA 0.121 4.617 4.470 0.043 0.000 0.283 1197 S C 0.818 175.524 174.600 0.176 0.000 1.320 1197 S CA -0.028 58.272 58.200 0.166 0.000 1.058 1197 S CB 0.950 64.212 63.200 0.103 0.000 0.882 1197 S HN 0.819 nan 8.310 nan 0.000 0.498 1198 T N -0.180 114.460 114.554 0.143 0.000 3.100 1198 T HA 0.258 4.634 4.350 0.043 0.000 0.253 1198 T C 0.497 175.254 174.700 0.096 0.000 1.118 1198 T CA -0.213 61.966 62.100 0.131 0.000 1.058 1198 T CB -0.586 68.357 68.868 0.126 0.000 0.953 1198 T HN 0.970 nan 8.240 nan 0.000 0.515 1199 R N -1.009 119.539 120.500 0.079 0.000 2.835 1199 R HA 0.579 4.944 4.340 0.043 0.000 0.271 1199 R C -1.789 174.540 176.300 0.049 0.000 1.013 1199 R CA -1.238 54.898 56.100 0.060 0.000 0.876 1199 R CB 0.020 30.346 30.300 0.045 0.000 1.348 1199 R HN 0.048 nan 8.270 nan 0.000 0.453 1200 L N 1.613 122.858 121.223 0.038 0.000 2.462 1200 L HA 0.393 4.759 4.340 0.043 0.000 0.272 1200 L C -0.809 176.071 176.870 0.015 0.000 1.166 1200 L CA 0.410 55.267 54.840 0.028 0.000 0.880 1200 L CB 0.312 42.386 42.059 0.024 0.000 1.142 1200 L HN 0.506 nan 8.230 nan 0.000 0.473 1201 I N 5.896 126.472 120.570 0.011 0.000 2.354 1201 I HA 0.278 4.474 4.170 0.043 0.000 0.286 1201 I C -0.086 176.027 176.117 -0.007 0.000 1.007 1201 I CA -0.578 60.720 61.300 -0.003 0.000 1.167 1201 I CB 1.046 39.043 38.000 -0.005 0.000 1.320 1201 I HN 0.676 nan 8.210 nan 0.000 0.458 1202 E N 5.823 126.015 120.200 -0.012 0.000 2.283 1202 E HA 0.596 4.972 4.350 0.043 0.000 0.271 1202 E C -0.129 176.457 176.600 -0.025 0.000 1.031 1202 E CA -0.978 55.413 56.400 -0.015 0.000 0.868 1202 E CB 1.369 31.062 29.700 -0.012 0.000 1.094 1202 E HN 0.595 nan 8.360 nan 0.000 0.401 1203 A N 1.842 124.647 122.820 -0.025 0.000 2.600 1203 A HA 0.263 4.609 4.320 0.043 0.000 0.244 1203 A C 1.364 178.917 177.584 -0.051 0.000 1.016 1203 A CA 0.944 52.960 52.037 -0.036 0.000 0.778 1203 A CB -1.089 17.892 19.000 -0.031 0.000 0.920 1203 A HN 1.178 nan 8.150 nan 0.000 0.513 1204 G N 1.280 110.036 108.800 -0.073 0.000 2.258 1204 G HA2 -0.226 3.760 3.960 0.043 0.000 0.233 1204 G HA3 -0.226 3.760 3.960 0.043 0.000 0.233 1204 G C 0.264 175.096 174.900 -0.113 0.000 1.006 1204 G CA 0.409 45.443 45.100 -0.111 0.000 0.620 1204 G HN 1.053 nan 8.290 nan 0.000 0.511 1205 E N 1.091 121.251 120.200 -0.067 0.000 2.392 1205 E HA 0.340 4.716 4.350 0.043 0.000 0.264 1205 E C 0.498 177.083 176.600 -0.026 0.000 1.024 1205 E CA -0.210 56.162 56.400 -0.046 0.000 0.903 1205 E CB 0.316 29.993 29.700 -0.038 0.000 0.963 1205 E HN 0.472 nan 8.360 nan 0.000 0.432 1206 Q N 3.828 123.637 119.800 0.014 0.000 2.293 1206 Q HA 0.211 4.577 4.340 0.043 0.000 0.251 1206 Q C -0.661 175.364 176.000 0.043 0.000 0.930 1206 Q CA -0.508 55.357 55.803 0.104 0.000 0.893 1206 Q CB 0.743 29.604 28.738 0.204 0.000 1.215 1206 Q HN 0.531 nan 8.270 nan 0.000 0.425 1207 L N 2.236 123.502 121.223 0.072 0.000 2.436 1207 L HA 0.618 4.984 4.340 0.043 0.000 0.265 1207 L C 0.538 177.416 176.870 0.014 0.000 1.168 1207 L CA -0.222 54.630 54.840 0.021 0.000 0.815 1207 L CB 1.003 43.078 42.059 0.028 0.000 1.109 1207 L HN 0.828 nan 8.230 nan 0.000 0.462 1208 G N 1.583 110.370 108.800 -0.022 0.000 2.703 1208 G HA2 0.617 4.603 3.960 0.043 0.000 0.294 1208 G HA3 0.617 4.603 3.960 0.043 0.000 0.294 1208 G C -1.734 173.196 174.900 0.051 0.000 1.451 1208 G CA -0.444 44.647 45.100 -0.014 0.000 0.869 1208 G HN 0.516 nan 8.290 nan 0.000 0.516 1209 F N -0.407 119.469 119.950 -0.122 0.000 2.662 1209 F HA 0.758 5.311 4.527 0.043 0.000 0.312 1209 F C -1.329 174.418 175.800 -0.089 0.000 1.113 1209 F CA -1.443 56.525 58.000 -0.054 0.000 0.951 1209 F CB 1.932 40.903 39.000 -0.047 0.000 1.344 1209 F HN 0.404 nan 8.300 nan 0.000 0.462 1210 D N 1.529 122.010 120.400 0.136 0.000 2.317 1210 D HA 0.119 4.785 4.640 0.043 0.000 0.252 1210 D C 0.330 176.804 176.300 0.290 0.000 1.174 1210 D CA 0.037 54.031 54.000 -0.009 0.000 0.866 1210 D CB 0.489 41.393 40.800 0.173 0.000 1.127 1210 D HN 0.545 nan 8.370 nan 0.000 0.467 1211 Y N 2.744 123.068 120.300 0.041 0.000 2.616 1211 Y HA 0.155 4.730 4.550 0.042 0.000 0.296 1211 Y C 1.803 177.739 175.900 0.061 0.000 1.154 1211 Y CA 0.482 58.515 58.100 -0.112 0.000 1.325 1211 Y CB -0.684 37.394 38.460 -0.638 0.000 1.007 1211 Y HN 0.650 nan 8.280 nan 0.000 0.542 1212 G N 0.093 109.115 108.800 0.371 0.000 2.757 1212 G HA2 -0.217 3.769 3.960 0.043 0.000 0.638 1212 G HA3 -0.217 3.769 3.960 0.043 0.000 0.638 1212 G C 0.559 175.648 174.900 0.315 0.000 1.344 1212 G CA -0.172 45.092 45.100 0.273 0.000 0.855 1212 G HN 0.110 nan 8.290 nan 0.000 0.537 1213 E N -0.106 120.235 120.200 0.235 0.000 2.107 1213 E HA -0.077 4.299 4.350 0.043 0.000 0.191 1213 E C 2.496 179.190 176.600 0.157 0.000 0.982 1213 E CA 1.217 57.753 56.400 0.227 0.000 0.809 1213 E CB -0.183 29.618 29.700 0.169 0.000 0.756 1213 E HN 0.592 nan 8.360 nan 0.000 0.459 1214 R N 0.160 120.716 120.500 0.094 0.000 2.083 1214 R HA -0.165 4.201 4.340 0.043 0.000 0.237 1214 R C 2.317 178.609 176.300 -0.013 0.000 1.137 1214 R CA 1.362 57.479 56.100 0.028 0.000 0.951 1214 R CB -0.492 29.809 30.300 0.001 0.000 0.851 1214 R HN 0.144 nan 8.270 nan 0.000 0.434 1215 F N -0.157 119.715 119.950 -0.130 0.000 2.069 1215 F HA -0.231 4.323 4.527 0.044 0.000 0.298 1215 F C 1.495 177.077 175.800 -0.364 0.000 1.113 1215 F CA 1.997 59.831 58.000 -0.277 0.000 1.214 1215 F CB -0.428 38.362 39.000 -0.350 0.000 0.978 1215 F HN 0.078 nan 8.300 nan 0.000 0.474 1216 W N 0.635 121.923 121.300 -0.019 0.000 2.467 1216 W HA -0.107 4.578 4.660 0.042 0.000 0.275 1216 W C 2.472 178.857 176.519 -0.223 0.000 1.239 1216 W CA 0.882 58.086 57.345 -0.235 0.000 1.266 1216 W CB -0.452 28.701 29.460 -0.513 0.000 1.112 1216 W HN 0.104 nan 8.180 nan 0.000 0.576 1217 D N 0.783 121.219 120.400 0.060 0.000 2.144 1217 D HA -0.169 4.497 4.640 0.043 0.000 0.199 1217 D C 1.695 177.942 176.300 -0.088 0.000 0.984 1217 D CA 1.448 55.456 54.000 0.014 0.000 0.834 1217 D CB 0.002 40.811 40.800 0.015 0.000 0.955 1217 D HN 0.171 nan 8.370 nan 0.000 0.465 1218 I N 0.234 120.685 120.570 -0.198 0.000 2.315 1218 I HA -0.134 4.062 4.170 0.043 0.000 0.233 1218 I C 2.269 178.152 176.117 -0.389 0.000 1.067 1218 I CA 0.290 61.427 61.300 -0.271 0.000 1.376 1218 I CB -0.222 37.592 38.000 -0.309 0.000 1.143 1218 I HN -0.227 nan 8.210 nan 0.000 0.421 1219 K N 1.499 121.490 120.400 -0.681 0.000 2.520 1219 K HA -0.077 4.269 4.320 0.043 0.000 0.197 1219 K C 1.779 177.915 176.600 -0.775 0.000 1.043 1219 K CA 0.893 56.653 56.287 -0.879 0.000 0.944 1219 K CB -0.729 30.910 32.500 -1.435 0.000 0.770 1219 K HN 0.493 nan 8.250 nan 0.000 0.480 1220 G N 1.381 109.962 108.800 -0.365 0.000 2.448 1220 G HA2 -0.276 3.710 3.960 0.043 0.000 0.218 1220 G HA3 -0.276 3.710 3.960 0.043 0.000 0.218 1220 G C 1.765 176.570 174.900 -0.158 0.000 1.135 1220 G CA 1.148 46.176 45.100 -0.120 0.000 0.784 1220 G HN 0.445 nan 8.290 nan 0.000 0.543 1221 K N 0.309 120.602 120.400 -0.179 0.000 2.439 1221 K HA 0.399 4.744 4.320 0.043 0.000 0.197 1221 K C 2.080 178.614 176.600 -0.111 0.000 1.041 1221 K CA 0.984 57.201 56.287 -0.117 0.000 0.970 1221 K CB -0.351 32.088 32.500 -0.101 0.000 0.773 1221 K HN 0.434 nan 8.250 nan 0.000 0.479 1222 L N -1.787 119.319 121.223 -0.195 0.000 2.445 1222 L HA 0.372 4.738 4.340 0.043 0.000 0.207 1222 L C 0.414 177.328 176.870 0.074 0.000 1.053 1222 L CA -0.073 54.725 54.840 -0.071 0.000 0.841 1222 L CB 0.398 42.433 42.059 -0.041 0.000 1.074 1222 L HN 0.515 nan 8.230 nan 0.000 0.479 1223 F N -2.076 117.908 119.950 0.057 0.000 2.645 1223 F HA 0.652 5.205 4.527 0.043 0.000 0.310 1223 F C -0.364 175.547 175.800 0.185 0.000 1.102 1223 F CA -1.416 56.641 58.000 0.096 0.000 0.952 1223 F CB 0.777 39.831 39.000 0.089 0.000 1.326 1223 F HN -0.180 nan 8.300 nan 0.000 0.456 1224 S N 0.410 116.333 115.700 0.373 0.000 2.651 1224 S HA 0.506 5.001 4.470 0.043 0.000 0.291 1224 S C -0.195 174.585 174.600 0.299 0.000 1.141 1224 S CA -0.839 57.497 58.200 0.226 0.000 1.027 1224 S CB 1.393 64.638 63.200 0.075 0.000 1.043 1224 S HN 1.168 nan 8.310 nan 0.000 0.530 1225 C N 1.262 120.529 119.300 -0.054 0.000 2.702 1225 C HA 0.553 5.039 4.460 0.043 0.000 0.411 1225 C C 1.572 176.580 174.990 0.030 0.000 1.286 1225 C CA 0.796 59.756 59.018 -0.096 0.000 1.979 1225 C CB -0.705 26.687 27.740 -0.580 0.000 2.728 1225 C HN 1.142 nan 8.230 nan 0.000 0.652 1226 R N 2.654 123.201 120.500 0.079 0.000 2.616 1226 R HA 0.247 4.613 4.340 0.043 0.000 0.427 1226 R C 1.170 177.478 176.300 0.013 0.000 1.030 1226 R CA 0.672 56.794 56.100 0.036 0.000 1.133 1226 R CB -1.497 28.832 30.300 0.049 0.000 1.444 1226 R HN 1.275 nan 8.270 nan 0.000 0.578 1227 C N -2.202 117.082 119.300 -0.027 0.000 2.419 1227 C HA 0.336 4.821 4.460 0.043 0.000 0.283 1227 C C 2.276 177.215 174.990 -0.084 0.000 1.373 1227 C CA 0.780 59.744 59.018 -0.091 0.000 1.781 1227 C CB -0.640 26.869 27.740 -0.384 0.000 1.886 1227 C HN 1.578 nan 8.230 nan 0.000 0.520 1228 G N 0.541 109.294 108.800 -0.079 0.000 2.162 1228 G HA2 -0.255 3.731 3.960 0.043 0.000 0.260 1228 G HA3 -0.255 3.731 3.960 0.043 0.000 0.260 1228 G C 0.278 175.151 174.900 -0.044 0.000 0.976 1228 G CA 0.696 45.774 45.100 -0.038 0.000 0.655 1228 G HN 1.232 nan 8.290 nan 0.000 0.533 1229 S N 0.634 116.260 115.700 -0.124 0.000 2.533 1229 S HA 0.466 4.962 4.470 0.043 0.000 0.282 1229 S C -0.071 174.496 174.600 -0.056 0.000 1.304 1229 S CA -0.309 57.847 58.200 -0.073 0.000 1.063 1229 S CB 1.119 64.227 63.200 -0.155 0.000 0.881 1229 S HN 0.065 nan 8.310 nan 0.000 0.493 1230 P HA -0.040 nan 4.420 nan 0.000 0.220 1230 P C 0.432 177.708 177.300 -0.040 0.000 1.144 1230 P CA 1.032 64.117 63.100 -0.025 0.000 0.800 1230 P CB 0.185 31.881 31.700 -0.007 0.000 0.772 1231 K N -1.270 119.105 120.400 -0.042 0.000 2.576 1231 K HA 0.117 4.463 4.320 0.043 0.000 0.209 1231 K C 0.086 176.633 176.600 -0.089 0.000 1.049 1231 K CA -0.525 55.730 56.287 -0.053 0.000 1.140 1231 K CB -0.954 31.529 32.500 -0.028 0.000 0.871 1231 K HN 0.132 nan 8.250 nan 0.000 0.479 1232 C N 1.177 120.408 119.300 -0.114 0.000 2.597 1232 C HA 0.051 4.537 4.460 0.043 0.000 0.412 1232 C C 1.404 176.272 174.990 -0.204 0.000 1.348 1232 C CA 0.253 59.175 59.018 -0.160 0.000 1.769 1232 C CB -0.203 27.439 27.740 -0.165 0.000 2.641 1232 C HN 0.548 nan 8.230 nan 0.000 0.612 1233 R N 1.251 121.577 120.500 -0.290 0.000 2.472 1233 R HA 0.192 4.558 4.340 0.043 0.000 0.279 1233 R C 0.120 175.882 176.300 -0.897 0.000 0.953 1233 R CA 0.197 55.999 56.100 -0.495 0.000 1.088 1233 R CB 0.078 30.090 30.300 -0.481 0.000 1.197 1233 R HN 0.896 nan 8.270 nan 0.000 0.536 1234 H N -1.313 117.497 119.070 -0.434 0.000 2.750 1234 H HA 0.219 4.800 4.556 0.043 0.000 0.239 1234 H C -0.448 174.600 175.328 -0.468 0.000 1.210 1234 H CA -0.320 55.367 56.048 -0.600 0.000 0.936 1234 H CB 0.870 29.838 29.762 -1.324 0.000 2.074 1234 H HN 0.063 nan 8.280 nan 0.000 0.622 1235 S N 0.000 115.561 115.700 -0.232 0.000 2.498 1235 S HA 0.000 4.496 4.470 0.043 0.000 0.327 1235 S CA 0.000 58.115 58.200 -0.141 0.000 1.107 1235 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517