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 2igq_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 LDXXXXEVYC IDARFYGNVS RFINHHCEPN DATA SEQUENCE LVPVRVFMAH QDLRFPRIAF FSTRLIEAGE QLGFDYGERF WDIKXXLFSC 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 56.420 56.400 0.033 0.000 0.976 976 E CB 0.000 29.719 29.700 0.031 0.000 0.812 977 R N 3.478 124.004 120.500 0.045 0.000 2.340 977 R HA 0.419 4.759 4.340 -0.000 0.000 0.300 977 R C 0.129 176.463 176.300 0.057 0.000 1.069 977 R CA -0.203 55.925 56.100 0.046 0.000 0.984 977 R CB 0.783 31.113 30.300 0.050 0.000 1.003 977 R HN 0.375 nan 8.270 nan 0.000 0.459 978 I N 3.887 124.483 120.570 0.042 0.000 2.379 978 I HA -0.015 4.155 4.170 -0.000 0.000 0.290 978 I C 1.325 177.465 176.117 0.038 0.000 1.063 978 I CA -0.159 61.165 61.300 0.039 0.000 1.351 978 I CB 1.051 39.064 38.000 0.022 0.000 1.410 978 I HN 0.562 nan 8.210 nan 0.000 0.505 979 V N 1.611 121.552 119.914 0.045 0.000 3.621 979 V HA 0.273 4.393 4.120 -0.000 0.000 0.285 979 V C 0.542 176.635 176.094 -0.002 0.000 1.346 979 V CA 0.081 62.402 62.300 0.034 0.000 1.104 979 V CB 0.210 32.075 31.823 0.070 0.000 0.913 979 V HN 0.679 nan 8.190 nan 0.000 0.432 980 S N -0.444 115.248 115.700 -0.014 0.000 2.548 980 S HA 0.417 4.887 4.470 -0.000 0.000 0.278 980 S C 0.353 174.936 174.600 -0.027 0.000 1.150 980 S CA -0.611 57.570 58.200 -0.032 0.000 0.907 980 S CB 1.986 65.150 63.200 -0.061 0.000 1.108 980 S HN 0.292 nan 8.310 nan 0.000 0.459 981 R N 1.353 121.837 120.500 -0.027 0.000 2.096 981 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 981 R C -0.580 175.698 176.300 -0.038 0.000 1.127 981 R CA 1.564 57.648 56.100 -0.026 0.000 0.968 981 R CB 0.040 30.325 30.300 -0.026 0.000 0.861 981 R HN 0.694 nan 8.270 nan 0.000 0.440 982 D N -1.282 119.085 120.400 -0.055 0.000 2.301 982 D HA -0.005 4.635 4.640 -0.000 0.000 0.203 982 D C 0.566 176.793 176.300 -0.120 0.000 1.300 982 D CA -0.266 53.685 54.000 -0.082 0.000 0.899 982 D CB 0.616 41.372 40.800 -0.073 0.000 1.597 982 D HN 0.125 nan 8.370 nan 0.000 0.538 983 I N 0.775 121.256 120.570 -0.147 0.000 3.001 983 I HA 0.176 4.346 4.170 -0.000 0.000 0.268 983 I C 1.387 177.240 176.117 -0.441 0.000 1.267 983 I CA 0.862 62.058 61.300 -0.174 0.000 1.472 983 I CB 0.139 38.113 38.000 -0.043 0.000 1.089 983 I HN 0.241 nan 8.210 nan 0.000 0.468 984 A N 1.104 123.581 122.820 -0.572 0.000 2.238 984 A HA 0.225 4.545 4.320 -0.000 0.000 0.210 984 A C 1.424 178.867 177.584 -0.235 0.000 1.179 984 A CA -0.225 51.298 52.037 -0.856 0.000 0.827 984 A CB -0.361 18.216 19.000 -0.705 0.000 0.856 984 A HN 0.513 nan 8.150 nan 0.000 0.488 985 R N -1.970 118.457 120.500 -0.121 0.000 3.416 985 R HA -0.228 4.112 4.340 -0.000 0.000 0.263 985 R C 1.028 177.359 176.300 0.052 0.000 1.053 985 R CA 0.494 56.600 56.100 0.010 0.000 0.705 985 R CB -2.383 27.967 30.300 0.083 0.000 1.124 985 R HN 1.543 nan 8.270 nan 0.000 0.444 986 G N -1.617 107.179 108.800 -0.006 0.000 2.179 986 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.260 986 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.260 986 G C 0.376 175.244 174.900 -0.054 0.000 0.977 986 G CA 0.514 45.587 45.100 -0.045 0.000 0.641 986 G HN 0.472 nan 8.290 nan 0.000 0.533 987 Y N 1.214 121.486 120.300 -0.048 0.000 2.571 987 Y HA 0.212 4.762 4.550 0.000 0.000 0.294 987 Y C 1.629 177.546 175.900 0.028 0.000 1.141 987 Y CA 1.179 59.282 58.100 0.005 0.000 1.308 987 Y CB 0.350 38.842 38.460 0.054 0.000 1.002 987 Y HN 0.289 nan 8.280 nan 0.000 0.551 988 E N -0.489 119.791 120.200 0.133 0.000 2.227 988 E HA 0.241 4.591 4.350 -0.000 0.000 0.268 988 E C 0.704 177.332 176.600 0.047 0.000 0.990 988 E CA -0.548 55.914 56.400 0.104 0.000 0.856 988 E CB 0.944 30.701 29.700 0.095 0.000 1.159 988 E HN 0.203 nan 8.360 nan 0.000 0.401 989 R N 0.092 120.620 120.500 0.046 0.000 2.159 989 R HA -0.053 4.287 4.340 -0.000 0.000 0.237 989 R C 0.719 177.026 176.300 0.012 0.000 1.131 989 R CA 0.984 57.098 56.100 0.024 0.000 0.982 989 R CB -0.115 30.204 30.300 0.031 0.000 0.868 989 R HN 0.296 nan 8.270 nan 0.000 0.453 990 I N 0.576 121.155 120.570 0.015 0.000 2.689 990 I HA 0.293 4.462 4.170 -0.000 0.000 0.299 990 I C -2.394 173.721 176.117 -0.004 0.000 1.059 990 I CA -3.221 58.081 61.300 0.003 0.000 1.055 990 I CB 1.997 39.999 38.000 0.004 0.000 1.243 990 I HN -0.175 nan 8.210 nan 0.000 0.425 991 P HA 0.289 nan 4.420 nan 0.000 0.274 991 P C -0.925 176.362 177.300 -0.022 0.000 1.231 991 P CA 0.056 63.139 63.100 -0.027 0.000 0.790 991 P CB 0.747 32.430 31.700 -0.028 0.000 0.951 992 I N 2.892 123.439 120.570 -0.038 0.000 2.555 992 I HA 0.247 4.417 4.170 -0.000 0.000 0.275 992 I C -2.271 173.827 176.117 -0.031 0.000 1.082 992 I CA -2.606 58.683 61.300 -0.017 0.000 1.167 992 I CB 1.406 39.412 38.000 0.010 0.000 1.312 992 I HN 0.084 nan 8.210 nan 0.000 0.493 993 P HA 0.039 nan 4.420 nan 0.000 0.272 993 P C -0.588 176.701 177.300 -0.018 0.000 1.230 993 P CA -0.402 62.686 63.100 -0.020 0.000 0.788 993 P CB 0.931 32.628 31.700 -0.005 0.000 0.949 994 C N 3.051 122.332 119.300 -0.032 0.000 2.322 994 C HA 0.687 5.147 4.460 -0.000 0.000 0.324 994 C C -0.158 174.863 174.990 0.052 0.000 1.284 994 C CA -0.267 58.730 59.018 -0.036 0.000 1.606 994 C CB -0.467 27.172 27.740 -0.168 0.000 2.251 994 C HN 0.494 nan 8.230 nan 0.000 0.502 995 V N 4.375 124.375 119.914 0.143 0.000 2.960 995 V HA 0.739 4.859 4.120 -0.000 0.000 0.315 995 V C -0.860 175.392 176.094 0.262 0.000 1.087 995 V CA -0.496 61.903 62.300 0.164 0.000 0.982 995 V CB 2.043 33.938 31.823 0.120 0.000 1.039 995 V HN 0.862 nan 8.190 nan 0.000 0.437 996 N N 1.896 120.709 118.700 0.189 0.000 2.533 996 N HA 0.675 5.415 4.740 -0.000 0.000 0.289 996 N C -0.243 175.308 175.510 0.068 0.000 1.103 996 N CA 0.271 53.402 53.050 0.134 0.000 0.877 996 N CB 2.038 40.611 38.487 0.144 0.000 1.419 996 N HN 1.138 nan 8.380 nan 0.000 0.517 997 A N 2.459 125.310 122.820 0.053 0.000 2.564 997 A HA 0.356 4.676 4.320 -0.000 0.000 0.279 997 A C 0.583 178.171 177.584 0.005 0.000 1.232 997 A CA -0.037 52.020 52.037 0.034 0.000 0.950 997 A CB 0.293 19.321 19.000 0.047 0.000 1.138 997 A HN 0.397 nan 8.150 nan 0.000 0.526 998 V N -0.090 119.806 119.914 -0.029 0.000 3.137 998 V HA 0.179 4.299 4.120 -0.000 0.000 0.236 998 V C 0.426 176.477 176.094 -0.072 0.000 1.260 998 V CA 1.198 63.463 62.300 -0.058 0.000 1.244 998 V CB 0.584 32.347 31.823 -0.100 0.000 1.016 998 V HN 0.762 nan 8.190 nan 0.000 0.477 999 D N -1.734 118.613 120.400 -0.089 0.000 2.895 999 D HA 0.178 4.818 4.640 -0.000 0.000 0.320 999 D C 0.461 176.737 176.300 -0.039 0.000 1.249 999 D CA 0.482 54.438 54.000 -0.073 0.000 0.997 999 D CB 0.751 41.489 40.800 -0.104 0.000 1.430 999 D HN -0.024 nan 8.370 nan 0.000 0.558 1000 S N -1.796 113.890 115.700 -0.023 0.000 2.597 1000 S HA 0.123 4.593 4.470 -0.000 0.000 0.224 1000 S C 0.079 174.703 174.600 0.039 0.000 0.955 1000 S CA -0.528 57.678 58.200 0.011 0.000 0.933 1000 S CB -0.418 62.789 63.200 0.011 0.000 0.788 1000 S HN 0.364 nan 8.310 nan 0.000 0.488 1001 E N 4.282 124.499 120.200 0.030 0.000 2.465 1001 E HA 0.186 4.536 4.350 -0.000 0.000 0.260 1001 E C -2.137 174.602 176.600 0.232 0.000 0.980 1001 E CA -1.358 55.115 56.400 0.122 0.000 0.927 1001 E CB 0.291 30.047 29.700 0.094 0.000 0.934 1001 E HN 0.388 nan 8.360 nan 0.000 0.459 1002 P HA 0.037 nan 4.420 nan 0.000 0.278 1002 P C 0.124 177.552 177.300 0.213 0.000 1.266 1002 P CA -0.659 62.550 63.100 0.182 0.000 0.807 1002 P CB 0.691 32.455 31.700 0.107 0.000 1.094 1003 C N 2.329 121.664 119.300 0.059 0.000 2.437 1003 C HA 0.050 4.510 4.460 -0.000 0.000 0.399 1003 C C -1.877 173.031 174.990 -0.137 0.000 1.478 1003 C CA -0.665 58.261 59.018 -0.154 0.000 1.538 1003 C CB -1.805 25.862 27.740 -0.121 0.000 2.506 1003 C HN 0.400 nan 8.230 nan 0.000 0.603 1004 P HA 0.096 nan 4.420 nan 0.000 0.264 1004 P C -0.016 177.366 177.300 0.137 0.000 1.183 1004 P CA 0.637 63.713 63.100 -0.040 0.000 0.763 1004 P CB 0.517 32.142 31.700 -0.124 0.000 0.807 1005 S N -0.112 115.667 115.700 0.131 0.000 3.067 1005 S HA 0.041 4.511 4.470 -0.000 0.000 0.253 1005 S C 0.578 175.185 174.600 0.012 0.000 0.942 1005 S CA -0.549 57.656 58.200 0.008 0.000 1.197 1005 S CB -0.808 62.378 63.200 -0.024 0.000 1.143 1005 S HN 0.450 nan 8.310 nan 0.000 0.638 1006 N N 1.696 120.479 118.700 0.137 0.000 2.322 1006 N HA 0.149 4.889 4.740 -0.000 0.000 0.216 1006 N C -0.115 175.461 175.510 0.110 0.000 1.144 1006 N CA -0.374 52.735 53.050 0.098 0.000 0.830 1006 N CB -0.522 38.024 38.487 0.099 0.000 1.034 1006 N HN 0.801 nan 8.380 nan 0.000 0.484 1007 Y N -2.387 117.855 120.300 -0.097 0.000 2.625 1007 Y HA 0.662 5.212 4.550 -0.000 0.000 0.338 1007 Y C -0.973 174.856 175.900 -0.118 0.000 1.123 1007 Y CA -1.701 56.296 58.100 -0.171 0.000 1.046 1007 Y CB 0.838 39.128 38.460 -0.283 0.000 1.299 1007 Y HN -0.217 nan 8.280 nan 0.000 0.464 1008 K N 1.994 122.181 120.400 -0.355 0.000 2.234 1008 K HA 0.290 4.610 4.320 -0.000 0.000 0.277 1008 K C -1.866 174.644 176.600 -0.150 0.000 1.038 1008 K CA -0.633 55.476 56.287 -0.296 0.000 0.888 1008 K CB 0.263 32.715 32.500 -0.081 0.000 1.091 1008 K HN 0.759 nan 8.250 nan 0.000 0.467 1009 Y N 5.211 125.318 120.300 -0.321 0.000 2.496 1009 Y HA 0.283 4.833 4.550 -0.000 0.000 0.334 1009 Y C -0.305 175.535 175.900 -0.099 0.000 1.080 1009 Y CA -0.067 58.005 58.100 -0.047 0.000 1.355 1009 Y CB 0.499 38.952 38.460 -0.012 0.000 1.193 1009 Y HN 0.368 nan 8.280 nan 0.000 0.523 1010 V N 2.797 122.613 119.914 -0.164 0.000 2.656 1010 V HA 0.405 4.525 4.120 -0.000 0.000 0.307 1010 V C 0.245 176.218 176.094 -0.202 0.000 1.051 1010 V CA -0.070 62.151 62.300 -0.132 0.000 0.893 1010 V CB 1.488 33.255 31.823 -0.094 0.000 0.999 1010 V HN 0.816 nan 8.190 nan 0.000 0.426 1011 S N 2.392 118.083 115.700 -0.015 0.000 2.528 1011 S HA 0.252 4.722 4.470 -0.000 0.000 0.219 1011 S C 0.490 175.104 174.600 0.023 0.000 0.985 1011 S CA 0.007 58.272 58.200 0.108 0.000 0.914 1011 S CB -0.298 63.064 63.200 0.270 0.000 0.776 1011 S HN 0.895 nan 8.310 nan 0.000 0.526 1012 Q N 0.719 120.505 119.800 -0.023 0.000 2.423 1012 Q HA 0.409 4.749 4.340 -0.000 0.000 0.278 1012 Q C -1.272 174.692 176.000 -0.061 0.000 1.097 1012 Q CA -0.816 54.970 55.803 -0.027 0.000 0.809 1012 Q CB 1.335 30.071 28.738 -0.003 0.000 1.391 1012 Q HN 0.340 nan 8.270 nan 0.000 0.428 1013 N N 0.327 118.994 118.700 -0.054 0.000 2.353 1013 N HA 0.101 4.841 4.740 -0.000 0.000 0.248 1013 N C -0.440 175.020 175.510 -0.083 0.000 1.240 1013 N CA 0.262 53.277 53.050 -0.058 0.000 0.862 1013 N CB 0.333 38.799 38.487 -0.035 0.000 1.086 1013 N HN 0.561 nan 8.380 nan 0.000 0.453 1014 C N -0.448 118.788 119.300 -0.106 0.000 3.044 1014 C HA 0.877 5.337 4.460 -0.000 0.000 0.315 1014 C C -0.107 174.791 174.990 -0.154 0.000 1.320 1014 C CA -0.965 57.955 59.018 -0.164 0.000 1.582 1014 C CB 0.351 27.928 27.740 -0.271 0.000 2.039 1014 C HN 0.558 nan 8.230 nan 0.000 0.466 1015 V N -0.740 119.071 119.914 -0.173 0.000 3.074 1015 V HA 0.911 5.031 4.120 -0.000 0.000 0.314 1015 V C 0.454 176.455 176.094 -0.154 0.000 1.117 1015 V CA 0.396 62.618 62.300 -0.130 0.000 1.014 1015 V CB 1.143 32.898 31.823 -0.112 0.000 1.057 1015 V HN 1.300 nan 8.190 nan 0.000 0.438 1016 T N -0.921 113.582 114.554 -0.086 0.000 3.610 1016 T HA 0.226 4.576 4.350 -0.000 0.000 0.209 1016 T C 0.916 175.595 174.700 -0.035 0.000 0.889 1016 T CA 0.636 62.696 62.100 -0.068 0.000 1.469 1016 T CB -0.594 68.259 68.868 -0.024 0.000 1.557 1016 T HN 0.806 nan 8.240 nan 0.000 0.431 1017 S N 4.189 119.889 115.700 0.000 0.000 2.558 1017 S HA 0.247 4.717 4.470 -0.000 0.000 0.291 1017 S C -2.288 172.314 174.600 0.003 0.000 1.306 1017 S CA -0.720 57.488 58.200 0.013 0.000 1.056 1017 S CB -0.060 63.166 63.200 0.044 0.000 0.836 1017 S HN 0.506 nan 8.310 nan 0.000 0.504 1018 P HA 0.094 nan 4.420 nan 0.000 0.268 1018 P C -0.868 176.421 177.300 -0.018 0.000 1.204 1018 P CA 0.114 63.199 63.100 -0.026 0.000 0.768 1018 P CB 0.339 32.027 31.700 -0.020 0.000 0.842 1019 M N 3.381 122.922 119.600 -0.099 0.000 2.167 1019 M HA 0.146 4.626 4.480 -0.000 0.000 0.333 1019 M C 0.726 176.888 176.300 -0.230 0.000 1.030 1019 M CA -0.610 54.587 55.300 -0.172 0.000 0.963 1019 M CB 1.087 33.444 32.600 -0.403 0.000 1.589 1019 M HN 0.270 nan 8.290 nan 0.000 0.431 1020 N N 4.074 122.720 118.700 -0.090 0.000 3.243 1020 N HA 0.120 4.860 4.740 -0.000 0.000 0.310 1020 N C -0.267 175.196 175.510 -0.078 0.000 1.313 1020 N CA 0.017 53.033 53.050 -0.057 0.000 1.204 1020 N CB -0.548 37.958 38.487 0.033 0.000 1.483 1020 N HN 0.670 nan 8.380 nan 0.000 0.553 1021 I N 0.274 120.665 120.570 -0.299 0.000 2.741 1021 I HA -0.129 4.041 4.170 -0.000 0.000 0.288 1021 I C 0.704 176.735 176.117 -0.143 0.000 1.192 1021 I CA 0.084 61.170 61.300 -0.356 0.000 1.426 1021 I CB 0.143 37.732 38.000 -0.685 0.000 1.367 1021 I HN 0.168 nan 8.210 nan 0.000 0.563 1022 D N 7.002 127.391 120.400 -0.018 0.000 2.349 1022 D HA 0.044 4.684 4.640 -0.000 0.000 0.266 1022 D C 0.564 176.877 176.300 0.022 0.000 1.293 1022 D CA 0.314 54.335 54.000 0.036 0.000 0.926 1022 D CB 0.454 41.341 40.800 0.147 0.000 1.090 1022 D HN 0.393 nan 8.370 nan 0.000 0.502 1023 R N 2.631 123.124 120.500 -0.013 0.000 2.543 1023 R HA 0.110 4.450 4.340 -0.000 0.000 0.323 1023 R C 0.330 176.629 176.300 -0.001 0.000 1.002 1023 R CA -0.600 55.514 56.100 0.024 0.000 1.106 1023 R CB 0.163 30.461 30.300 -0.004 0.000 1.280 1023 R HN 0.290 nan 8.270 nan 0.000 0.549 1024 N N 2.261 120.903 118.700 -0.096 0.000 2.414 1024 N HA -0.087 4.653 4.740 -0.000 0.000 0.268 1024 N C 0.977 176.438 175.510 -0.082 0.000 1.286 1024 N CA 0.332 53.264 53.050 -0.196 0.000 0.896 1024 N CB 0.614 38.737 38.487 -0.607 0.000 1.093 1024 N HN 0.257 nan 8.380 nan 0.000 0.480 1025 I N 3.098 123.659 120.570 -0.015 0.000 2.454 1025 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 1025 I C 1.844 177.973 176.117 0.020 0.000 1.156 1025 I CA 1.354 62.674 61.300 0.032 0.000 1.433 1025 I CB -0.020 38.013 38.000 0.055 0.000 1.082 1025 I HN 0.704 nan 8.210 nan 0.000 0.432 1026 T N -3.651 110.916 114.554 0.022 0.000 3.072 1026 T HA -0.138 4.212 4.350 -0.000 0.000 0.266 1026 T C 1.477 176.325 174.700 0.247 0.000 1.127 1026 T CA 0.949 63.110 62.100 0.102 0.000 1.107 1026 T CB -0.739 68.189 68.868 0.099 0.000 0.910 1026 T HN 0.539 nan 8.240 nan 0.000 0.513 1027 H N 0.032 119.136 119.070 0.057 0.000 2.551 1027 H HA 0.341 4.897 4.556 -0.000 0.000 0.266 1027 H C 0.230 175.601 175.328 0.073 0.000 0.977 1027 H CA -0.557 55.527 56.048 0.060 0.000 1.163 1027 H CB 0.117 29.914 29.762 0.058 0.000 1.381 1027 H HN 0.307 nan 8.280 nan 0.000 0.581 1028 L N 2.460 123.803 121.223 0.200 0.000 2.410 1028 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 1028 L C 0.234 177.231 176.870 0.211 0.000 1.152 1028 L CA 0.031 54.973 54.840 0.170 0.000 0.855 1028 L CB 0.905 43.023 42.059 0.099 0.000 1.129 1028 L HN 0.196 nan 8.230 nan 0.000 0.463 1029 Q N 3.401 123.260 119.800 0.098 0.000 2.327 1029 Q HA 0.396 4.735 4.340 -0.000 0.000 0.254 1029 Q C -1.246 174.789 176.000 0.059 0.000 0.952 1029 Q CA -0.126 55.660 55.803 -0.028 0.000 0.884 1029 Q CB 1.295 29.940 28.738 -0.154 0.000 1.224 1029 Q HN 0.508 nan 8.270 nan 0.000 0.422 1030 Y N -1.851 118.427 120.300 -0.037 0.000 2.705 1030 Y HA 0.649 5.199 4.550 -0.000 0.000 0.332 1030 Y C -0.793 175.096 175.900 -0.017 0.000 1.221 1030 Y CA -1.719 56.368 58.100 -0.022 0.000 1.059 1030 Y CB 0.389 38.828 38.460 -0.035 0.000 1.298 1030 Y HN 0.787 nan 8.280 nan 0.000 0.459 1031 C N 0.151 119.548 119.300 0.161 0.000 2.407 1031 C HA 0.861 5.321 4.460 -0.000 0.000 0.366 1031 C C 0.804 175.906 174.990 0.187 0.000 1.213 1031 C CA -0.068 58.996 59.018 0.076 0.000 2.011 1031 C CB 1.058 28.834 27.740 0.060 0.000 2.306 1031 C HN 1.331 nan 8.230 nan 0.000 0.527 1032 V N -2.109 117.866 119.914 0.102 0.000 3.070 1032 V HA 0.283 4.403 4.120 -0.000 0.000 0.345 1032 V C 0.500 176.648 176.094 0.090 0.000 1.403 1032 V CA -0.302 62.069 62.300 0.119 0.000 1.155 1032 V CB -1.806 30.071 31.823 0.089 0.000 1.140 1032 V HN 0.977 nan 8.190 nan 0.000 0.505 1033 C N 2.006 121.359 119.300 0.088 0.000 2.634 1033 C HA 0.290 4.750 4.460 -0.000 0.000 0.417 1033 C C 2.000 177.045 174.990 0.092 0.000 1.334 1033 C CA 0.344 59.407 59.018 0.075 0.000 1.829 1033 C CB -0.245 27.538 27.740 0.072 0.000 2.665 1033 C HN 0.814 nan 8.230 nan 0.000 0.614 1034 I N -0.355 120.255 120.570 0.066 0.000 4.018 1034 I HA 0.232 4.402 4.170 -0.000 0.000 0.337 1034 I C 0.571 176.710 176.117 0.036 0.000 1.327 1034 I CA 0.073 61.411 61.300 0.064 0.000 1.100 1034 I CB -0.413 37.614 38.000 0.045 0.000 1.025 1034 I HN 0.656 nan 8.210 nan 0.000 0.396 1035 D N 1.166 121.583 120.400 0.029 0.000 2.602 1035 D HA 0.063 4.703 4.640 -0.000 0.000 0.228 1035 D C 0.120 176.423 176.300 0.006 0.000 1.202 1035 D CA -0.057 53.941 54.000 -0.003 0.000 1.084 1035 D CB -0.289 40.509 40.800 -0.003 0.000 1.204 1035 D HN 0.153 nan 8.370 nan 0.000 0.629 1036 D N -1.187 119.212 120.400 -0.000 0.000 2.460 1036 D HA 0.100 4.739 4.640 -0.000 0.000 0.229 1036 D C 0.139 176.469 176.300 0.050 0.000 1.170 1036 D CA -0.714 53.298 54.000 0.021 0.000 0.827 1036 D CB -1.244 39.555 40.800 -0.001 0.000 0.973 1036 D HN 0.448 nan 8.370 nan 0.000 0.496 1037 C N 0.687 120.018 119.300 0.052 0.000 4.356 1037 C HA -0.158 4.301 4.460 -0.000 0.000 0.296 1037 C C 1.815 176.829 174.990 0.040 0.000 1.424 1037 C CA 0.899 59.950 59.018 0.054 0.000 2.000 1037 C CB -3.209 24.579 27.740 0.080 0.000 1.262 1037 C HN 0.623 nan 8.230 nan 0.000 0.789 1038 S N -1.075 114.640 115.700 0.025 0.000 2.556 1038 S HA 0.261 4.731 4.470 -0.000 0.000 0.216 1038 S C 0.630 175.227 174.600 -0.004 0.000 0.970 1038 S CA 0.566 58.775 58.200 0.015 0.000 0.912 1038 S CB 0.154 63.364 63.200 0.017 0.000 0.790 1038 S HN 1.188 nan 8.310 nan 0.000 0.504 1039 S N 1.764 117.460 115.700 -0.007 0.000 2.669 1039 S HA 0.374 4.843 4.470 -0.000 0.000 0.270 1039 S C 1.265 175.846 174.600 -0.033 0.000 1.225 1039 S CA 0.032 58.221 58.200 -0.017 0.000 0.991 1039 S CB 1.168 64.361 63.200 -0.012 0.000 0.987 1039 S HN 0.427 nan 8.310 nan 0.000 0.552 1040 S N 1.220 116.896 115.700 -0.039 0.000 2.469 1040 S HA -0.096 4.374 4.470 -0.000 0.000 0.238 1040 S C 0.920 175.489 174.600 -0.051 0.000 0.998 1040 S CA 1.063 59.231 58.200 -0.054 0.000 0.957 1040 S CB -0.788 62.384 63.200 -0.047 0.000 0.764 1040 S HN 0.768 nan 8.310 nan 0.000 0.514 1041 N N 0.339 119.017 118.700 -0.037 0.000 2.280 1041 N HA 0.176 4.916 4.740 -0.000 0.000 0.192 1041 N C 0.079 175.570 175.510 -0.032 0.000 1.109 1041 N CA -0.062 52.968 53.050 -0.034 0.000 0.855 1041 N CB -0.092 38.381 38.487 -0.023 0.000 0.974 1041 N HN 0.471 nan 8.380 nan 0.000 0.482 1042 C N 1.285 120.568 119.300 -0.027 0.000 2.601 1042 C HA 0.059 4.519 4.460 -0.000 0.000 0.405 1042 C C 2.000 176.970 174.990 -0.034 0.000 1.441 1042 C CA -0.244 58.765 59.018 -0.015 0.000 1.555 1042 C CB -1.282 26.459 27.740 0.002 0.000 2.450 1042 C HN 0.455 nan 8.230 nan 0.000 0.614 1043 M N 3.928 123.502 119.600 -0.043 0.000 2.202 1043 M HA -0.120 4.360 4.480 -0.000 0.000 0.262 1043 M C 2.148 178.403 176.300 -0.076 0.000 1.063 1043 M CA 1.966 57.217 55.300 -0.081 0.000 1.097 1043 M CB -0.287 32.239 32.600 -0.123 0.000 1.382 1043 M HN 0.872 nan 8.290 nan 0.000 0.413 1044 C N -0.436 118.851 119.300 -0.022 0.000 2.457 1044 C HA 0.014 4.474 4.460 -0.000 0.000 0.278 1044 C C 2.854 177.869 174.990 0.041 0.000 1.309 1044 C CA 0.716 59.749 59.018 0.025 0.000 1.735 1044 C CB -1.821 25.979 27.740 0.099 0.000 1.992 1044 C HN 0.729 nan 8.230 nan 0.000 0.493 1045 G N -0.014 108.791 108.800 0.009 0.000 2.440 1045 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 1045 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 1045 G C 1.627 176.488 174.900 -0.065 0.000 1.154 1045 G CA 0.745 45.820 45.100 -0.041 0.000 0.767 1045 G HN 0.493 nan 8.290 nan 0.000 0.552 1046 Q N -0.003 119.755 119.800 -0.070 0.000 2.170 1046 Q HA 0.058 4.398 4.340 -0.000 0.000 0.203 1046 Q C 2.751 178.707 176.000 -0.073 0.000 0.976 1046 Q CA 0.695 56.451 55.803 -0.079 0.000 0.858 1046 Q CB -0.344 28.340 28.738 -0.090 0.000 0.907 1046 Q HN 0.529 nan 8.270 nan 0.000 0.433 1047 L N 0.115 121.273 121.223 -0.108 0.000 2.141 1047 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 1047 L C 1.698 178.595 176.870 0.044 0.000 1.094 1047 L CA 0.864 55.573 54.840 -0.217 0.000 0.763 1047 L CB -0.139 41.558 42.059 -0.602 0.000 0.908 1047 L HN 0.008 nan 8.230 nan 0.000 0.437 1048 S N -0.884 114.932 115.700 0.194 0.000 2.671 1048 S HA 0.177 4.646 4.470 -0.000 0.000 0.220 1048 S C 1.122 175.943 174.600 0.367 0.000 0.951 1048 S CA 0.079 58.505 58.200 0.375 0.000 0.932 1048 S CB 0.248 63.662 63.200 0.356 0.000 0.777 1048 S HN 0.333 nan 8.310 nan 0.000 0.508 1049 M N -0.583 119.125 119.600 0.180 0.000 2.832 1049 M HA -0.294 4.186 4.480 -0.000 0.000 0.151 1049 M C 0.582 176.821 176.300 -0.101 0.000 0.691 1049 M CA 1.952 57.316 55.300 0.105 0.000 0.581 1049 M CB -0.783 31.994 32.600 0.295 0.000 2.120 1049 M HN 0.599 nan 8.290 nan 0.000 0.260 1050 R N 0.240 120.524 120.500 -0.359 0.000 2.781 1050 R HA 0.656 4.996 4.340 -0.000 0.000 0.269 1050 R C -0.970 174.894 176.300 -0.727 0.000 1.025 1050 R CA -0.404 55.368 56.100 -0.547 0.000 0.914 1050 R CB 1.801 31.686 30.300 -0.692 0.000 1.236 1050 R HN 0.457 nan 8.270 nan 0.000 0.465 1051 C N 1.356 120.370 119.300 -0.477 0.000 2.629 1051 C HA 0.312 4.772 4.460 -0.000 0.000 0.410 1051 C C 0.416 175.100 174.990 -0.510 0.000 1.339 1051 C CA -0.507 58.297 59.018 -0.357 0.000 1.810 1051 C CB -1.207 26.462 27.740 -0.118 0.000 2.549 1051 C HN 0.836 nan 8.230 nan 0.000 0.589 1052 W N 3.229 124.375 121.300 -0.257 0.000 3.290 1052 W HA 0.272 4.932 4.660 -0.000 0.000 0.287 1052 W C 0.042 176.422 176.519 -0.232 0.000 1.288 1052 W CA -0.567 56.639 57.345 -0.232 0.000 1.725 1052 W CB -0.222 29.111 29.460 -0.212 0.000 1.103 1052 W HN 0.614 nan 8.180 nan 0.000 0.670 1053 Y N 2.059 122.447 120.300 0.146 0.000 2.323 1053 Y HA 0.221 4.771 4.550 -0.000 0.000 0.331 1053 Y C 0.793 176.739 175.900 0.077 0.000 1.092 1053 Y CA -2.077 56.088 58.100 0.108 0.000 1.150 1053 Y CB 0.224 38.746 38.460 0.104 0.000 1.200 1053 Y HN -0.083 nan 8.280 nan 0.000 0.472 1054 D N 0.848 121.397 120.400 0.249 0.000 2.478 1054 D HA 0.134 4.774 4.640 -0.000 0.000 0.274 1054 D C 0.874 177.250 176.300 0.128 0.000 1.234 1054 D CA -0.684 53.406 54.000 0.151 0.000 1.069 1054 D CB 0.538 41.412 40.800 0.123 0.000 1.113 1054 D HN 0.545 nan 8.370 nan 0.000 0.571 1055 K N -1.025 119.427 120.400 0.086 0.000 2.281 1055 K HA -0.144 4.176 4.320 -0.000 0.000 0.203 1055 K C -0.013 176.622 176.600 0.057 0.000 1.046 1055 K CA 1.276 57.601 56.287 0.063 0.000 0.938 1055 K CB -0.262 32.265 32.500 0.045 0.000 0.737 1055 K HN 0.298 nan 8.250 nan 0.000 0.458 1056 D N 0.475 120.916 120.400 0.068 0.000 2.368 1056 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 1056 D C 0.645 176.981 176.300 0.059 0.000 1.112 1056 D CA 0.602 54.637 54.000 0.058 0.000 0.834 1056 D CB 0.778 41.614 40.800 0.060 0.000 0.953 1056 D HN 0.506 nan 8.370 nan 0.000 0.505 1057 G N 1.969 110.804 108.800 0.058 0.000 2.153 1057 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 1057 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 1057 G C 0.328 175.315 174.900 0.145 0.000 0.994 1057 G CA -0.055 45.049 45.100 0.005 0.000 0.698 1057 G HN 0.284 nan 8.290 nan 0.000 0.521 1058 R N -0.724 119.904 120.500 0.213 0.000 2.540 1058 R HA 0.607 4.947 4.340 -0.000 0.000 0.287 1058 R C 0.835 177.301 176.300 0.277 0.000 0.980 1058 R CA -0.941 55.312 56.100 0.255 0.000 0.966 1058 R CB 1.030 31.433 30.300 0.171 0.000 1.106 1058 R HN 0.207 nan 8.270 nan 0.000 0.480 1059 L N 3.734 125.064 121.223 0.179 0.000 2.490 1059 L HA 0.055 4.395 4.340 -0.000 0.000 0.274 1059 L C 0.453 177.395 176.870 0.118 0.000 1.201 1059 L CA 0.028 54.860 54.840 -0.013 0.000 0.869 1059 L CB 0.075 41.817 42.059 -0.529 0.000 1.123 1059 L HN 0.379 nan 8.230 nan 0.000 0.484 1060 L N 4.924 126.289 121.223 0.236 0.000 2.499 1060 L HA -0.017 4.323 4.340 -0.000 0.000 0.281 1060 L C -1.185 175.832 176.870 0.245 0.000 1.234 1060 L CA -1.152 53.841 54.840 0.255 0.000 0.839 1060 L CB -0.029 42.217 42.059 0.311 0.000 1.104 1060 L HN 0.474 nan 8.230 nan 0.000 0.500 1061 P HA -0.157 nan 4.420 nan 0.000 0.221 1061 P C 0.694 178.103 177.300 0.181 0.000 1.145 1061 P CA 1.060 64.253 63.100 0.156 0.000 0.795 1061 P CB 0.236 32.006 31.700 0.116 0.000 0.775 1062 E N -1.938 118.406 120.200 0.239 0.000 2.482 1062 E HA 0.000 4.350 4.350 -0.000 0.000 0.196 1062 E C 0.345 177.083 176.600 0.231 0.000 1.047 1062 E CA -0.176 56.372 56.400 0.246 0.000 0.869 1062 E CB -0.635 29.239 29.700 0.289 0.000 0.836 1062 E HN 0.238 nan 8.360 nan 0.000 0.520 1063 F N 2.286 122.267 119.950 0.052 0.000 2.590 1063 F HA -0.021 4.506 4.527 -0.000 0.000 0.389 1063 F C 0.590 176.243 175.800 -0.246 0.000 1.049 1063 F CA -0.287 57.528 58.000 -0.308 0.000 1.199 1063 F CB 0.340 39.169 39.000 -0.286 0.000 1.058 1063 F HN -0.157 nan 8.300 nan 0.000 0.556 1064 N N 7.749 125.979 118.700 -0.783 0.000 2.466 1064 N HA 0.005 4.745 4.740 -0.000 0.000 0.263 1064 N C 0.930 176.145 175.510 -0.491 0.000 1.178 1064 N CA -0.006 52.744 53.050 -0.501 0.000 0.983 1064 N CB 0.348 38.566 38.487 -0.448 0.000 1.331 1064 N HN 0.701 nan 8.380 nan 0.000 0.500 1065 M N 1.143 120.686 119.600 -0.095 0.000 2.358 1065 M HA -0.112 4.368 4.480 -0.000 0.000 0.264 1065 M C 1.561 177.878 176.300 0.028 0.000 1.064 1065 M CA 0.762 56.113 55.300 0.085 0.000 1.093 1065 M CB -0.539 32.156 32.600 0.157 0.000 1.401 1065 M HN 0.513 nan 8.290 nan 0.000 0.440 1066 A N -0.294 122.507 122.820 -0.031 0.000 2.081 1066 A HA 0.004 4.323 4.320 -0.000 0.000 0.214 1066 A C 1.155 178.721 177.584 -0.031 0.000 1.158 1066 A CA 0.658 52.692 52.037 -0.005 0.000 0.724 1066 A CB 0.063 19.058 19.000 -0.008 0.000 0.826 1066 A HN 0.506 nan 8.150 nan 0.000 0.463 1067 E N 0.416 120.549 120.200 -0.112 0.000 3.284 1067 E HA 0.247 4.597 4.350 -0.000 0.000 0.277 1067 E C -2.976 173.466 176.600 -0.263 0.000 1.218 1067 E CA -1.819 54.505 56.400 -0.127 0.000 0.925 1067 E CB 1.037 30.675 29.700 -0.104 0.000 1.409 1067 E HN 0.162 nan 8.360 nan 0.000 0.388 1068 P HA 0.160 nan 4.420 nan 0.000 0.271 1068 P C -2.406 174.698 177.300 -0.326 0.000 1.216 1068 P CA -0.913 61.907 63.100 -0.467 0.000 0.776 1068 P CB 0.185 31.826 31.700 -0.098 0.000 0.881 1069 P HA 0.187 nan 4.420 nan 0.000 0.276 1069 P C -0.485 176.812 177.300 -0.005 0.000 1.261 1069 P CA -0.339 62.671 63.100 -0.151 0.000 0.800 1069 P CB 0.714 32.346 31.700 -0.114 0.000 1.066 1070 L N 0.841 122.133 121.223 0.114 0.000 2.410 1070 L HA 0.251 4.591 4.340 -0.000 0.000 0.273 1070 L C 0.750 177.738 176.870 0.197 0.000 1.152 1070 L CA -0.186 54.740 54.840 0.143 0.000 0.855 1070 L CB -0.255 41.948 42.059 0.240 0.000 1.129 1070 L HN 0.206 nan 8.230 nan 0.000 0.463 1071 I N 3.179 123.801 120.570 0.086 0.000 2.353 1071 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 1071 I C -0.664 175.493 176.117 0.065 0.000 0.992 1071 I CA -0.135 61.259 61.300 0.157 0.000 1.268 1071 I CB 0.993 39.055 38.000 0.102 0.000 1.387 1071 I HN 0.378 nan 8.210 nan 0.000 0.478 1072 F N 4.733 124.813 119.950 0.216 0.000 2.366 1072 F HA 0.339 4.866 4.527 -0.000 0.000 0.366 1072 F C 0.667 176.569 175.800 0.169 0.000 1.096 1072 F CA -0.673 57.452 58.000 0.207 0.000 1.060 1072 F CB 0.798 39.884 39.000 0.144 0.000 1.282 1072 F HN 0.438 nan 8.300 nan 0.000 0.450 1073 E N 1.427 121.800 120.200 0.288 0.000 2.374 1073 E HA 0.179 4.529 4.350 -0.000 0.000 0.260 1073 E C -0.313 176.418 176.600 0.218 0.000 1.101 1073 E CA -0.559 55.990 56.400 0.248 0.000 0.907 1073 E CB 1.010 30.823 29.700 0.188 0.000 1.014 1073 E HN 0.521 nan 8.360 nan 0.000 0.427 1074 C N 2.283 121.693 119.300 0.184 0.000 2.727 1074 C HA 0.071 4.531 4.460 -0.000 0.000 0.401 1074 C C 0.674 175.748 174.990 0.139 0.000 1.294 1074 C CA -0.236 58.875 59.018 0.155 0.000 2.134 1074 C CB -0.962 26.861 27.740 0.139 0.000 2.724 1074 C HN 0.799 nan 8.230 nan 0.000 0.677 1075 N N -0.060 118.711 118.700 0.118 0.000 3.038 1075 N HA 0.345 5.085 4.740 -0.000 0.000 0.307 1075 N C 0.532 176.078 175.510 0.060 0.000 1.441 1075 N CA -0.698 52.416 53.050 0.106 0.000 0.772 1075 N CB 0.204 38.725 38.487 0.056 0.000 1.651 1075 N HN 0.740 nan 8.380 nan 0.000 0.593 1076 H N -2.236 116.851 119.070 0.029 0.000 2.546 1076 H HA 0.221 4.777 4.556 -0.000 0.000 0.277 1076 H C 0.979 176.279 175.328 -0.046 0.000 1.004 1076 H CA 1.080 57.121 56.048 -0.012 0.000 1.231 1076 H CB -0.420 29.331 29.762 -0.019 0.000 1.382 1076 H HN 0.641 nan 8.280 nan 0.000 0.580 1077 A N 1.110 123.694 122.820 -0.394 0.000 2.123 1077 A HA 0.111 4.431 4.320 -0.000 0.000 0.214 1077 A C 1.263 178.661 177.584 -0.311 0.000 1.152 1077 A CA -0.077 51.732 52.037 -0.381 0.000 0.728 1077 A CB -0.404 18.339 19.000 -0.430 0.000 0.814 1077 A HN 0.433 nan 8.150 nan 0.000 0.464 1078 C N -0.112 119.150 119.300 -0.062 0.000 2.689 1078 C HA 0.277 4.736 4.460 -0.000 0.000 0.409 1078 C C 2.048 177.058 174.990 0.033 0.000 1.293 1078 C CA 0.115 59.186 59.018 0.088 0.000 2.136 1078 C CB 0.706 28.525 27.740 0.131 0.000 2.719 1078 C HN 0.546 nan 8.230 nan 0.000 0.644 1079 S N 0.197 115.956 115.700 0.098 0.000 2.489 1079 S HA -0.043 4.427 4.470 -0.000 0.000 0.228 1079 S C 0.978 175.645 174.600 0.112 0.000 0.995 1079 S CA 0.301 58.545 58.200 0.073 0.000 0.934 1079 S CB -0.328 62.937 63.200 0.108 0.000 0.771 1079 S HN 0.948 nan 8.310 nan 0.000 0.522 1080 C N 0.299 119.687 119.300 0.147 0.000 2.640 1080 C HA 0.521 4.981 4.460 -0.000 0.000 0.330 1080 C C 0.319 175.454 174.990 0.243 0.000 1.416 1080 C CA -1.671 57.491 59.018 0.239 0.000 2.396 1080 C CB -0.913 26.944 27.740 0.194 0.000 2.330 1080 C HN 0.463 nan 8.230 nan 0.000 0.704 1081 W N -0.092 121.228 121.300 0.033 0.000 2.283 1081 W HA 0.581 5.241 4.660 -0.000 0.000 0.341 1081 W C 1.718 178.256 176.519 0.032 0.000 1.206 1081 W CA -0.479 56.883 57.345 0.028 0.000 1.294 1081 W CB 0.353 29.827 29.460 0.022 0.000 1.154 1081 W HN 0.771 nan 8.180 nan 0.000 0.613 1082 R N 2.053 122.672 120.500 0.198 0.000 2.159 1082 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 1082 R C 1.298 177.681 176.300 0.138 0.000 1.131 1082 R CA 1.994 58.171 56.100 0.128 0.000 0.982 1082 R CB -0.630 29.713 30.300 0.072 0.000 0.868 1082 R HN 0.520 nan 8.270 nan 0.000 0.453 1083 N N -0.110 118.701 118.700 0.186 0.000 2.313 1083 N HA -0.024 4.716 4.740 -0.000 0.000 0.207 1083 N C 0.111 175.684 175.510 0.104 0.000 1.141 1083 N CA 0.259 53.384 53.050 0.125 0.000 0.830 1083 N CB -1.226 37.329 38.487 0.114 0.000 1.008 1083 N HN 0.366 nan 8.380 nan 0.000 0.481 1084 C N -0.329 119.047 119.300 0.127 0.000 2.705 1084 C HA 0.413 4.873 4.460 -0.000 0.000 0.365 1084 C C 2.155 177.196 174.990 0.085 0.000 1.353 1084 C CA -0.811 58.271 59.018 0.106 0.000 2.339 1084 C CB 0.773 28.591 27.740 0.130 0.000 2.576 1084 C HN 0.504 nan 8.230 nan 0.000 0.716 1085 R N 1.359 121.910 120.500 0.086 0.000 2.120 1085 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 1085 R C 1.279 177.670 176.300 0.152 0.000 1.123 1085 R CA 2.043 58.202 56.100 0.098 0.000 0.975 1085 R CB -0.682 29.675 30.300 0.096 0.000 0.866 1085 R HN 0.869 nan 8.270 nan 0.000 0.446 1086 N N 0.880 119.686 118.700 0.177 0.000 2.843 1086 N HA 0.080 4.820 4.740 -0.000 0.000 0.284 1086 N C -1.211 174.428 175.510 0.215 0.000 1.274 1086 N CA -0.015 53.200 53.050 0.275 0.000 1.045 1086 N CB 0.018 38.634 38.487 0.214 0.000 1.370 1086 N HN 0.146 nan 8.380 nan 0.000 0.525 1087 R N -0.364 120.182 120.500 0.076 0.000 2.569 1087 R HA 0.311 4.650 4.340 -0.000 0.000 0.293 1087 R C -0.568 175.628 176.300 -0.175 0.000 1.186 1087 R CA -0.376 55.719 56.100 -0.008 0.000 0.956 1087 R CB 1.347 31.662 30.300 0.025 0.000 1.196 1087 R HN -0.015 nan 8.270 nan 0.000 0.444 1088 V N 0.977 120.711 119.914 -0.299 0.000 3.629 1088 V HA -0.011 4.109 4.120 -0.000 0.000 0.194 1088 V C 1.527 177.352 176.094 -0.448 0.000 1.343 1088 V CA 0.153 62.199 62.300 -0.424 0.000 1.292 1088 V CB 0.389 31.720 31.823 -0.820 0.000 1.287 1088 V HN 0.436 nan 8.190 nan 0.000 0.554 1089 V N 2.288 121.866 119.914 -0.560 0.000 2.490 1089 V HA -0.281 3.839 4.120 -0.000 0.000 0.250 1089 V C 2.542 178.349 176.094 -0.477 0.000 1.061 1089 V CA 2.539 64.282 62.300 -0.928 0.000 1.064 1089 V CB -1.014 30.380 31.823 -0.716 0.000 0.670 1089 V HN 0.837 nan 8.190 nan 0.000 0.461 1090 Q N 0.118 119.770 119.800 -0.245 0.000 2.436 1090 Q HA -0.136 4.203 4.340 -0.000 0.000 0.209 1090 Q C 1.388 177.340 176.000 -0.079 0.000 0.965 1090 Q CA 1.321 57.051 55.803 -0.121 0.000 0.910 1090 Q CB -0.379 28.328 28.738 -0.051 0.000 0.980 1090 Q HN 0.586 nan 8.270 nan 0.000 0.491 1091 N N 0.886 119.527 118.700 -0.098 0.000 2.422 1091 N HA 0.132 4.872 4.740 -0.000 0.000 0.181 1091 N C 0.524 176.045 175.510 0.019 0.000 1.080 1091 N CA 1.134 54.164 53.050 -0.034 0.000 0.893 1091 N CB 0.801 39.267 38.487 -0.035 0.000 0.973 1091 N HN 0.455 nan 8.380 nan 0.000 0.456 1092 G N 0.802 109.626 108.800 0.041 0.000 2.707 1092 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.686 1092 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.686 1092 G C -0.624 174.466 174.900 0.317 0.000 1.315 1092 G CA -0.720 44.487 45.100 0.179 0.000 0.832 1092 G HN 0.266 nan 8.290 nan 0.000 0.573 1093 L N 0.246 121.632 121.223 0.271 0.000 2.578 1093 L HA 0.377 4.717 4.340 -0.000 0.000 0.279 1093 L C 1.644 178.548 176.870 0.058 0.000 1.227 1093 L CA 0.549 55.444 54.840 0.091 0.000 0.900 1093 L CB 0.359 42.444 42.059 0.043 0.000 1.144 1093 L HN 0.764 nan 8.230 nan 0.000 0.496 1094 R N 2.861 123.365 120.500 0.007 0.000 2.492 1094 R HA 0.305 4.645 4.340 -0.000 0.000 0.219 1094 R C 0.199 176.490 176.300 -0.015 0.000 0.886 1094 R CA 0.112 56.221 56.100 0.013 0.000 1.003 1094 R CB 0.507 30.828 30.300 0.035 0.000 1.345 1094 R HN 0.705 nan 8.270 nan 0.000 0.631 1095 A N 1.895 124.683 122.820 -0.053 0.000 2.445 1095 A HA 0.223 4.543 4.320 -0.000 0.000 0.242 1095 A C -0.264 177.299 177.584 -0.034 0.000 1.075 1095 A CA -0.037 51.970 52.037 -0.051 0.000 0.777 1095 A CB 0.195 19.143 19.000 -0.087 0.000 1.013 1095 A HN 0.205 nan 8.150 nan 0.000 0.493 1096 R N 1.634 122.120 120.500 -0.023 0.000 2.248 1096 R HA 0.387 4.727 4.340 -0.000 0.000 0.337 1096 R C -0.731 175.562 176.300 -0.012 0.000 1.085 1096 R CA 0.129 56.221 56.100 -0.014 0.000 0.934 1096 R CB 0.085 30.377 30.300 -0.012 0.000 1.034 1096 R HN 0.609 nan 8.270 nan 0.000 0.465 1097 L N 1.853 123.075 121.223 -0.001 0.000 2.304 1097 L HA 0.523 4.862 4.340 -0.000 0.000 0.268 1097 L C -0.124 176.764 176.870 0.030 0.000 1.010 1097 L CA -0.942 53.908 54.840 0.016 0.000 0.813 1097 L CB 1.841 43.917 42.059 0.028 0.000 1.315 1097 L HN 0.524 nan 8.230 nan 0.000 0.445 1098 Q N 1.608 121.443 119.800 0.057 0.000 2.295 1098 Q HA 0.331 4.670 4.340 -0.000 0.000 0.268 1098 Q C -1.992 174.097 176.000 0.148 0.000 1.010 1098 Q CA -0.802 55.045 55.803 0.074 0.000 0.856 1098 Q CB 2.856 31.622 28.738 0.047 0.000 1.349 1098 Q HN 0.484 nan 8.270 nan 0.000 0.412 1099 L N 5.597 126.872 121.223 0.088 0.000 2.319 1099 L HA 0.470 4.810 4.340 -0.000 0.000 0.280 1099 L C -1.413 175.590 176.870 0.221 0.000 1.099 1099 L CA 0.169 55.035 54.840 0.043 0.000 0.828 1099 L CB 0.259 42.154 42.059 -0.273 0.000 1.150 1099 L HN 0.603 nan 8.230 nan 0.000 0.442 1100 Y N 2.650 123.045 120.300 0.158 0.000 2.615 1100 Y HA 0.740 5.290 4.550 -0.000 0.000 0.341 1100 Y C -0.829 175.231 175.900 0.267 0.000 1.089 1100 Y CA -1.573 56.654 58.100 0.212 0.000 1.049 1100 Y CB 0.935 39.452 38.460 0.094 0.000 1.296 1100 Y HN 0.583 nan 8.280 nan 0.000 0.470 1101 R N 2.239 122.726 120.500 -0.021 0.000 2.202 1101 R HA 0.376 4.715 4.340 -0.000 0.000 0.334 1101 R C -0.413 175.661 176.300 -0.378 0.000 1.036 1101 R CA -0.015 55.806 56.100 -0.466 0.000 0.878 1101 R CB 0.488 30.450 30.300 -0.562 0.000 1.067 1101 R HN 0.939 nan 8.270 nan 0.000 0.457 1102 T N 0.849 115.101 114.554 -0.504 0.000 2.849 1102 T HA 0.242 4.592 4.350 -0.000 0.000 0.284 1102 T C 1.028 175.622 174.700 -0.177 0.000 1.004 1102 T CA -0.597 61.337 62.100 -0.277 0.000 1.021 1102 T CB 1.159 69.876 68.868 -0.252 0.000 1.013 1102 T HN 0.566 nan 8.240 nan 0.000 0.527 1103 R N 0.671 121.128 120.500 -0.072 0.000 2.115 1103 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 1103 R C 1.172 177.422 176.300 -0.083 0.000 1.100 1103 R CA 1.651 57.711 56.100 -0.067 0.000 0.980 1103 R CB -0.079 30.209 30.300 -0.021 0.000 0.875 1103 R HN 0.906 nan 8.270 nan 0.000 0.445 1104 D N -2.669 117.685 120.400 -0.077 0.000 2.502 1104 D HA 0.006 4.645 4.640 -0.000 0.000 0.232 1104 D C 1.077 177.328 176.300 -0.082 0.000 1.137 1104 D CA -0.043 53.917 54.000 -0.065 0.000 0.827 1104 D CB 0.236 41.017 40.800 -0.032 0.000 1.141 1104 D HN 0.038 nan 8.370 nan 0.000 0.517 1105 M N 0.968 120.507 119.600 -0.103 0.000 2.687 1105 M HA 0.279 4.759 4.480 -0.000 0.000 0.413 1105 M C 0.051 176.281 176.300 -0.116 0.000 1.216 1105 M CA 0.048 55.292 55.300 -0.094 0.000 0.871 1105 M CB 1.683 34.254 32.600 -0.048 0.000 1.481 1105 M HN 0.065 nan 8.290 nan 0.000 0.521 1106 G N 1.447 110.134 108.800 -0.190 0.000 2.644 1106 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.326 1106 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.326 1106 G C -0.678 174.087 174.900 -0.225 0.000 0.090 1106 G CA 0.577 45.494 45.100 -0.305 0.000 1.192 1106 G HN 0.768 nan 8.290 nan 0.000 0.561 1107 W N -1.145 120.038 121.300 -0.196 0.000 3.079 1107 W HA 0.042 4.702 4.660 -0.000 0.000 0.455 1107 W C 0.840 177.218 176.519 -0.234 0.000 1.856 1107 W CA 0.375 57.564 57.345 -0.260 0.000 0.459 1107 W CB -1.109 28.237 29.460 -0.189 0.000 2.859 1107 W HN 1.354 nan 8.180 nan 0.000 0.417 1108 G N 0.278 108.964 108.800 -0.190 0.000 2.725 1108 G HA2 0.848 4.808 3.960 -0.000 0.000 0.288 1108 G HA3 0.848 4.808 3.960 -0.000 0.000 0.288 1108 G C -1.463 173.478 174.900 0.068 0.000 1.399 1108 G CA -0.883 44.160 45.100 -0.095 0.000 0.859 1108 G HN 0.563 nan 8.290 nan 0.000 0.479 1109 V N 0.285 120.359 119.914 0.268 0.000 2.540 1109 V HA 0.677 4.797 4.120 -0.000 0.000 0.302 1109 V C 0.094 176.391 176.094 0.339 0.000 1.035 1109 V CA -0.861 61.622 62.300 0.305 0.000 0.873 1109 V CB 1.404 33.351 31.823 0.208 0.000 0.992 1109 V HN 1.040 nan 8.190 nan 0.000 0.428 1110 R N 2.064 122.719 120.500 0.258 0.000 2.873 1110 R HA 0.820 5.160 4.340 -0.000 0.000 0.264 1110 R C -0.314 175.996 176.300 0.017 0.000 1.026 1110 R CA -0.528 55.608 56.100 0.059 0.000 1.002 1110 R CB 1.704 31.890 30.300 -0.191 0.000 1.174 1110 R HN 0.551 nan 8.270 nan 0.000 0.488 1111 S N 0.618 116.307 115.700 -0.017 0.000 2.554 1111 S HA 0.286 4.756 4.470 -0.000 0.000 0.278 1111 S C 0.553 175.129 174.600 -0.041 0.000 1.242 1111 S CA -0.930 57.255 58.200 -0.024 0.000 1.051 1111 S CB 0.639 63.824 63.200 -0.025 0.000 0.986 1111 S HN 0.647 nan 8.310 nan 0.000 0.502 1112 L N 3.493 124.696 121.223 -0.033 0.000 2.592 1112 L HA 0.247 4.587 4.340 -0.000 0.000 0.227 1112 L C 0.858 177.711 176.870 -0.029 0.000 1.127 1112 L CA -0.035 54.783 54.840 -0.036 0.000 0.884 1112 L CB -0.217 41.826 42.059 -0.027 0.000 1.065 1112 L HN 0.717 nan 8.230 nan 0.000 0.457 1113 Q N -2.064 117.721 119.800 -0.025 0.000 2.484 1113 Q HA 0.367 4.707 4.340 -0.000 0.000 0.285 1113 Q C -1.351 174.639 176.000 -0.017 0.000 1.097 1113 Q CA -1.105 54.687 55.803 -0.018 0.000 0.802 1113 Q CB 1.511 30.241 28.738 -0.014 0.000 1.444 1113 Q HN -0.152 nan 8.270 nan 0.000 0.429 1114 D N 1.256 121.649 120.400 -0.011 0.000 2.425 1114 D HA 0.265 4.905 4.640 -0.000 0.000 0.247 1114 D C -0.516 175.782 176.300 -0.002 0.000 1.147 1114 D CA 0.433 54.429 54.000 -0.006 0.000 0.879 1114 D CB 0.630 41.430 40.800 -0.000 0.000 1.179 1114 D HN 0.394 nan 8.370 nan 0.000 0.456 1115 I N 4.021 124.591 120.570 -0.000 0.000 2.382 1115 I HA 0.217 4.387 4.170 -0.000 0.000 0.286 1115 I C -2.254 173.876 176.117 0.021 0.000 1.002 1115 I CA -2.195 59.109 61.300 0.005 0.000 1.135 1115 I CB 1.938 39.934 38.000 -0.006 0.000 1.288 1115 I HN -0.016 nan 8.210 nan 0.000 0.448 1116 P HA 0.113 nan 4.420 nan 0.000 0.270 1116 P C -2.480 174.858 177.300 0.063 0.000 1.223 1116 P CA -1.060 62.067 63.100 0.045 0.000 0.785 1116 P CB -0.313 31.418 31.700 0.051 0.000 0.923 1117 P HA 0.030 nan 4.420 nan 0.000 0.268 1117 P C 0.766 178.134 177.300 0.112 0.000 1.205 1117 P CA 0.865 64.016 63.100 0.086 0.000 0.771 1117 P CB 0.091 31.837 31.700 0.077 0.000 0.858 1118 G N 1.297 110.181 108.800 0.140 0.000 2.143 1118 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 1118 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 1118 G C 0.102 175.196 174.900 0.322 0.000 0.991 1118 G CA 0.113 45.314 45.100 0.169 0.000 0.689 1118 G HN 0.639 nan 8.290 nan 0.000 0.522 1119 T N 0.916 115.625 114.554 0.258 0.000 2.856 1119 T HA 0.455 4.804 4.350 -0.000 0.000 0.292 1119 T C 0.092 174.857 174.700 0.108 0.000 0.980 1119 T CA -0.326 61.898 62.100 0.206 0.000 1.091 1119 T CB 1.277 70.194 68.868 0.081 0.000 0.936 1119 T HN 0.532 nan 8.240 nan 0.000 0.503 1120 F N 4.548 124.350 119.950 -0.247 0.000 2.571 1120 F HA 0.200 4.727 4.527 -0.000 0.000 0.384 1120 F C 0.782 176.383 175.800 -0.332 0.000 1.058 1120 F CA -0.183 57.367 58.000 -0.750 0.000 1.200 1120 F CB 0.117 38.684 39.000 -0.722 0.000 1.077 1120 F HN 0.330 nan 8.300 nan 0.000 0.558 1121 V N 4.955 124.305 119.914 -0.939 0.000 2.490 1121 V HA 0.058 4.178 4.120 -0.000 0.000 0.238 1121 V C 0.536 176.099 176.094 -0.884 0.000 1.056 1121 V CA 1.223 63.131 62.300 -0.653 0.000 1.075 1121 V CB 0.110 31.768 31.823 -0.275 0.000 0.746 1121 V HN 0.997 nan 8.190 nan 0.000 0.479 1122 C N -1.360 117.382 119.300 -0.930 0.000 3.292 1122 C HA 0.651 5.111 4.460 -0.000 0.000 0.338 1122 C C -0.727 174.188 174.990 -0.125 0.000 1.323 1122 C CA -1.178 57.520 59.018 -0.533 0.000 1.232 1122 C CB 1.216 28.875 27.740 -0.134 0.000 1.517 1122 C HN 0.511 nan 8.230 nan 0.000 0.470 1123 E N 0.099 120.357 120.200 0.097 0.000 2.231 1123 E HA 0.378 4.728 4.350 -0.000 0.000 0.277 1123 E C -1.509 175.092 176.600 0.002 0.000 0.999 1123 E CA -0.477 55.975 56.400 0.087 0.000 0.827 1123 E CB 1.068 30.843 29.700 0.126 0.000 1.101 1123 E HN 0.725 nan 8.360 nan 0.000 0.393 1124 Y N 5.321 125.445 120.300 -0.294 0.000 2.624 1124 Y HA 0.196 4.746 4.550 -0.000 0.000 0.354 1124 Y C -0.459 175.336 175.900 -0.175 0.000 1.051 1124 Y CA -0.092 57.880 58.100 -0.213 0.000 1.377 1124 Y CB 0.346 38.514 38.460 -0.487 0.000 1.168 1124 Y HN 0.291 nan 8.280 nan 0.000 0.525 1125 V N 5.468 125.199 119.914 -0.305 0.000 2.581 1125 V HA 1.045 5.165 4.120 -0.000 0.000 0.303 1125 V C -0.139 175.803 176.094 -0.254 0.000 1.041 1125 V CA 0.466 62.641 62.300 -0.208 0.000 0.907 1125 V CB 1.250 32.986 31.823 -0.145 0.000 0.994 1125 V HN 0.872 nan 8.190 nan 0.000 0.442 1126 G N 3.858 112.606 108.800 -0.087 0.000 2.512 1126 G HA2 0.294 4.254 3.960 -0.000 0.000 0.186 1126 G HA3 0.294 4.254 3.960 -0.000 0.000 0.186 1126 G C -1.187 173.747 174.900 0.056 0.000 1.189 1126 G CA -0.087 45.005 45.100 -0.013 0.000 0.994 1126 G HN 0.968 nan 8.290 nan 0.000 0.506 1127 E N 0.282 120.561 120.200 0.132 0.000 2.109 1127 E HA 0.475 4.825 4.350 -0.000 0.000 0.278 1127 E C -1.038 175.645 176.600 0.137 0.000 0.954 1127 E CA -0.702 55.770 56.400 0.120 0.000 0.779 1127 E CB 1.438 31.276 29.700 0.230 0.000 1.093 1127 E HN 0.372 nan 8.360 nan 0.000 0.401 1128 L N 7.577 128.855 121.223 0.092 0.000 2.369 1128 L HA 0.341 4.681 4.340 -0.000 0.000 0.279 1128 L C -0.628 176.349 176.870 0.179 0.000 1.108 1128 L CA 0.199 55.124 54.840 0.142 0.000 0.852 1128 L CB 0.226 42.322 42.059 0.061 0.000 1.169 1128 L HN 0.504 nan 8.230 nan 0.000 0.452 1129 I N 1.423 122.152 120.570 0.264 0.000 2.969 1129 I HA 0.698 4.868 4.170 -0.000 0.000 0.307 1129 I C -0.156 176.165 176.117 0.340 0.000 1.149 1129 I CA -0.773 60.683 61.300 0.261 0.000 1.008 1129 I CB 2.156 40.272 38.000 0.194 0.000 1.232 1129 I HN 0.614 nan 8.210 nan 0.000 0.435 1130 S N 1.071 116.918 115.700 0.245 0.000 2.603 1130 S HA 0.104 4.574 4.470 -0.000 0.000 0.268 1130 S C 0.771 175.350 174.600 -0.035 0.000 1.317 1130 S CA 0.209 58.422 58.200 0.021 0.000 1.012 1130 S CB 1.119 64.307 63.200 -0.020 0.000 0.926 1130 S HN 0.848 nan 8.310 nan 0.000 0.539 1131 D N 1.870 122.176 120.400 -0.158 0.000 2.158 1131 D HA -0.230 4.410 4.640 -0.000 0.000 0.197 1131 D C 1.947 178.225 176.300 -0.037 0.000 0.995 1131 D CA 1.999 55.950 54.000 -0.081 0.000 0.846 1131 D CB -1.109 39.623 40.800 -0.113 0.000 0.941 1131 D HN 0.632 nan 8.370 nan 0.000 0.456 1132 S N 0.012 115.687 115.700 -0.043 0.000 2.368 1132 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 1132 S C 2.021 176.631 174.600 0.017 0.000 1.029 1132 S CA 1.214 59.406 58.200 -0.012 0.000 0.988 1132 S CB -0.448 62.744 63.200 -0.013 0.000 0.838 1132 S HN 0.262 nan 8.310 nan 0.000 0.462 1133 E N 2.494 122.714 120.200 0.034 0.000 2.072 1133 E HA 0.045 4.394 4.350 -0.000 0.000 0.191 1133 E C 2.033 178.678 176.600 0.074 0.000 0.985 1133 E CA 1.404 57.841 56.400 0.062 0.000 0.801 1133 E CB -0.917 28.833 29.700 0.085 0.000 0.750 1133 E HN 0.579 nan 8.360 nan 0.000 0.452 1134 A N 0.864 123.728 122.820 0.073 0.000 1.908 1134 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 1134 A C 1.932 179.548 177.584 0.053 0.000 1.181 1134 A CA 1.912 53.995 52.037 0.077 0.000 0.627 1134 A CB -0.827 18.215 19.000 0.071 0.000 0.818 1134 A HN 0.299 nan 8.150 nan 0.000 0.445 1135 D N -0.799 119.620 120.400 0.031 0.000 2.149 1135 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 1135 D C 1.661 177.977 176.300 0.027 0.000 0.990 1135 D CA 1.436 55.447 54.000 0.019 0.000 0.839 1135 D CB -0.291 40.513 40.800 0.005 0.000 0.948 1135 D HN 0.215 nan 8.370 nan 0.000 0.460 1136 V N 0.218 120.154 119.914 0.037 0.000 3.649 1136 V HA 0.052 4.172 4.120 -0.000 0.000 0.275 1136 V C 0.514 176.643 176.094 0.058 0.000 1.281 1136 V CA 0.189 62.513 62.300 0.040 0.000 1.143 1136 V CB -0.197 31.648 31.823 0.036 0.000 0.892 1136 V HN -0.005 nan 8.190 nan 0.000 0.441 1137 R N 0.430 120.975 120.500 0.075 0.000 2.404 1137 R HA 0.235 4.575 4.340 -0.000 0.000 0.291 1137 R C 1.210 177.562 176.300 0.087 0.000 1.025 1137 R CA -0.087 56.077 56.100 0.106 0.000 0.991 1137 R CB 1.158 31.549 30.300 0.151 0.000 1.053 1137 R HN 0.331 nan 8.270 nan 0.000 0.479 1138 E N 1.611 121.871 120.200 0.100 0.000 2.072 1138 E HA -0.168 4.182 4.350 -0.000 0.000 0.190 1138 E C -0.205 176.437 176.600 0.069 0.000 0.982 1138 E CA 1.013 57.459 56.400 0.076 0.000 0.803 1138 E CB 0.338 30.089 29.700 0.084 0.000 0.755 1138 E HN 0.376 nan 8.360 nan 0.000 0.453 1139 E N 1.342 121.592 120.200 0.083 0.000 2.044 1139 E HA -0.006 4.344 4.350 -0.000 0.000 0.282 1139 E C -0.651 175.997 176.600 0.080 0.000 1.031 1139 E CA -0.119 56.323 56.400 0.068 0.000 0.824 1139 E CB 0.938 30.651 29.700 0.022 0.000 1.076 1139 E HN 0.213 nan 8.360 nan 0.000 0.395 1140 D N 1.780 122.216 120.400 0.061 0.000 2.369 1140 D HA 0.014 4.654 4.640 -0.000 0.000 0.211 1140 D C 0.420 176.756 176.300 0.060 0.000 1.077 1140 D CA 0.016 54.047 54.000 0.052 0.000 0.842 1140 D CB 0.192 40.994 40.800 0.003 0.000 0.947 1140 D HN 0.214 nan 8.370 nan 0.000 0.509 1141 S N -0.602 115.133 115.700 0.058 0.000 2.561 1141 S HA 0.009 4.478 4.470 -0.000 0.000 0.225 1141 S C 0.055 174.454 174.600 -0.335 0.000 0.977 1141 S CA 0.072 58.239 58.200 -0.055 0.000 0.926 1141 S CB -0.332 62.773 63.200 -0.160 0.000 0.769 1141 S HN 0.407 nan 8.310 nan 0.000 0.533 1142 Y N 0.363 120.676 120.300 0.020 0.000 2.716 1142 Y HA 0.436 4.986 4.550 -0.000 0.000 0.260 1142 Y C -0.459 175.532 175.900 0.151 0.000 1.141 1142 Y CA -0.785 57.345 58.100 0.050 0.000 1.168 1142 Y CB 0.317 38.744 38.460 -0.055 0.000 1.189 1142 Y HN 0.045 nan 8.280 nan 0.000 0.549 1143 L N 0.853 122.178 121.223 0.171 0.000 2.276 1143 L HA 0.275 4.615 4.340 -0.000 0.000 0.286 1143 L C -0.793 176.100 176.870 0.038 0.000 1.061 1143 L CA -0.594 54.334 54.840 0.147 0.000 0.807 1143 L CB 0.269 42.379 42.059 0.085 0.000 1.177 1143 L HN 0.148 nan 8.230 nan 0.000 0.429 1144 F N 2.640 122.531 119.950 -0.098 0.000 2.388 1144 F HA 0.315 4.842 4.527 -0.000 0.000 0.358 1144 F C 0.311 176.062 175.800 -0.081 0.000 1.122 1144 F CA -0.818 57.023 58.000 -0.264 0.000 1.056 1144 F CB 0.831 39.389 39.000 -0.736 0.000 1.155 1144 F HN 0.479 nan 8.300 nan 0.000 0.461 1145 D N 5.446 125.792 120.400 -0.091 0.000 2.390 1145 D HA 0.148 4.788 4.640 -0.000 0.000 0.249 1145 D C 1.032 177.460 176.300 0.213 0.000 1.144 1145 D CA 0.324 54.348 54.000 0.039 0.000 0.880 1145 D CB 1.227 41.986 40.800 -0.068 0.000 1.182 1145 D HN 0.522 nan 8.370 nan 0.000 0.451 1146 L N 1.762 123.113 121.223 0.213 0.000 2.145 1146 L HA 0.116 4.456 4.340 -0.000 0.000 0.201 1146 L C 0.342 177.303 176.870 0.151 0.000 1.075 1146 L CA 0.448 55.416 54.840 0.214 0.000 0.773 1146 L CB -0.391 41.790 42.059 0.203 0.000 0.936 1146 L HN 0.644 nan 8.230 nan 0.000 0.451 1153 V N 2.341 122.050 119.914 -0.342 0.000 2.513 1153 V HA 0.869 4.989 4.120 -0.000 0.000 0.299 1153 V C -0.684 175.093 176.094 -0.529 0.000 1.035 1153 V CA -0.822 61.324 62.300 -0.257 0.000 0.889 1153 V CB 1.083 32.834 31.823 -0.119 0.000 0.988 1153 V HN 0.761 nan 8.190 nan 0.000 0.440 1154 Y N 1.451 121.758 120.300 0.013 0.000 2.602 1154 Y HA 0.761 5.311 4.550 -0.000 0.000 0.342 1154 Y C 0.124 176.091 175.900 0.112 0.000 1.029 1154 Y CA -0.662 57.486 58.100 0.081 0.000 1.080 1154 Y CB 2.112 40.641 38.460 0.115 0.000 1.284 1154 Y HN 0.625 nan 8.280 nan 0.000 0.485 1155 C N 1.637 121.117 119.300 0.301 0.000 2.994 1155 C HA 0.628 5.088 4.460 -0.000 0.000 0.304 1155 C C -0.569 174.583 174.990 0.271 0.000 1.273 1155 C CA -1.175 57.988 59.018 0.241 0.000 1.537 1155 C CB 1.492 29.334 27.740 0.171 0.000 2.001 1155 C HN 0.610 nan 8.230 nan 0.000 0.471 1156 I N 2.122 122.860 120.570 0.279 0.000 2.328 1156 I HA 0.229 4.399 4.170 -0.000 0.000 0.287 1156 I C -0.650 175.671 176.117 0.340 0.000 1.012 1156 I CA 0.340 61.819 61.300 0.297 0.000 1.195 1156 I CB 0.757 38.952 38.000 0.324 0.000 1.350 1156 I HN 0.600 nan 8.210 nan 0.000 0.464 1157 D N 5.776 126.336 120.400 0.267 0.000 2.359 1157 D HA 0.374 5.014 4.640 -0.000 0.000 0.230 1157 D C 0.492 176.906 176.300 0.192 0.000 1.118 1157 D CA -0.274 53.873 54.000 0.245 0.000 0.844 1157 D CB 1.828 42.758 40.800 0.218 0.000 1.059 1157 D HN 0.619 nan 8.370 nan 0.000 0.493 1158 A N 4.296 127.214 122.820 0.164 0.000 2.379 1158 A HA 0.073 4.393 4.320 -0.000 0.000 0.236 1158 A C 1.864 179.271 177.584 -0.294 0.000 1.272 1158 A CA -0.116 51.886 52.037 -0.058 0.000 0.886 1158 A CB -0.080 18.794 19.000 -0.210 0.000 0.962 1158 A HN 0.455 nan 8.150 nan 0.000 0.504 1159 R N -0.103 120.206 120.500 -0.317 0.000 2.070 1159 R HA -0.070 4.270 4.340 -0.000 0.000 0.233 1159 R C 0.908 176.734 176.300 -0.790 0.000 1.137 1159 R CA 2.277 57.904 56.100 -0.789 0.000 0.945 1159 R CB -0.681 29.147 30.300 -0.786 0.000 0.845 1159 R HN 0.422 nan 8.270 nan 0.000 0.430 1160 F N -2.116 117.705 119.950 -0.216 0.000 2.505 1160 F HA 0.286 4.813 4.527 -0.000 0.000 0.289 1160 F C 0.000 175.442 175.800 -0.597 0.000 1.101 1160 F CA 0.105 57.870 58.000 -0.392 0.000 1.446 1160 F CB 0.192 38.947 39.000 -0.408 0.000 1.123 1160 F HN -0.143 nan 8.300 nan 0.000 0.564 1161 Y N -0.386 119.969 120.300 0.091 0.000 2.346 1161 Y HA 0.647 5.197 4.550 -0.000 0.000 0.332 1161 Y C 0.317 176.160 175.900 -0.094 0.000 0.985 1161 Y CA -1.322 56.786 58.100 0.013 0.000 1.112 1161 Y CB 1.613 40.075 38.460 0.004 0.000 1.170 1161 Y HN -0.028 nan 8.280 nan 0.000 0.447 1162 G N 1.968 110.747 108.800 -0.036 0.000 2.600 1162 G HA2 0.395 4.355 3.960 -0.000 0.000 0.293 1162 G HA3 0.395 4.355 3.960 -0.000 0.000 0.293 1162 G C -1.584 173.003 174.900 -0.521 0.000 1.408 1162 G CA -1.037 43.895 45.100 -0.280 0.000 0.782 1162 G HN 0.554 nan 8.290 nan 0.000 0.482 1163 N N -1.656 116.660 118.700 -0.640 0.000 2.938 1163 N HA 0.340 5.080 4.740 -0.000 0.000 0.335 1163 N C 1.417 176.686 175.510 -0.403 0.000 1.358 1163 N CA 0.031 52.526 53.050 -0.925 0.000 0.812 1163 N CB 0.819 38.954 38.487 -0.587 0.000 1.233 1163 N HN 0.661 nan 8.380 nan 0.000 0.593 1164 V N 0.580 120.510 119.914 0.027 0.000 2.370 1164 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 1164 V C 2.058 178.228 176.094 0.126 0.000 1.068 1164 V CA 2.640 65.100 62.300 0.265 0.000 1.061 1164 V CB -1.064 30.933 31.823 0.290 0.000 0.656 1164 V HN 0.704 nan 8.190 nan 0.000 0.455 1165 S N 0.282 115.966 115.700 -0.028 0.000 2.419 1165 S HA -0.225 4.245 4.470 -0.000 0.000 0.235 1165 S C 1.834 176.411 174.600 -0.038 0.000 1.019 1165 S CA 1.662 59.861 58.200 -0.002 0.000 0.982 1165 S CB -0.487 62.707 63.200 -0.010 0.000 0.789 1165 S HN 0.860 nan 8.310 nan 0.000 0.490 1166 R N 0.154 120.470 120.500 -0.306 0.000 2.241 1166 R HA -0.031 4.309 4.340 -0.000 0.000 0.224 1166 R C 0.838 177.067 176.300 -0.118 0.000 1.101 1166 R CA 1.315 57.245 56.100 -0.284 0.000 0.995 1166 R CB -0.539 29.383 30.300 -0.630 0.000 0.870 1166 R HN 0.360 nan 8.270 nan 0.000 0.463 1167 F N 1.166 121.163 119.950 0.078 0.000 2.727 1167 F HA 0.367 4.894 4.527 -0.000 0.000 0.302 1167 F C 0.642 176.535 175.800 0.155 0.000 1.097 1167 F CA -0.844 57.223 58.000 0.112 0.000 1.330 1167 F CB 0.242 39.268 39.000 0.044 0.000 1.084 1167 F HN -0.152 nan 8.300 nan 0.000 0.578 1168 I N 1.227 122.007 120.570 0.350 0.000 2.517 1168 I HA -0.024 4.146 4.170 -0.000 0.000 0.285 1168 I C 0.167 176.484 176.117 0.332 0.000 1.106 1168 I CA 0.207 61.701 61.300 0.323 0.000 1.402 1168 I CB -0.002 38.186 38.000 0.313 0.000 1.399 1168 I HN 0.069 nan 8.210 nan 0.000 0.535 1169 N N 4.422 123.244 118.700 0.202 0.000 2.467 1169 N HA 0.054 4.794 4.740 -0.000 0.000 0.262 1169 N C 0.052 175.468 175.510 -0.157 0.000 1.234 1169 N CA -0.525 52.574 53.050 0.082 0.000 0.952 1169 N CB 0.430 38.950 38.487 0.055 0.000 1.158 1169 N HN 0.551 nan 8.380 nan 0.000 0.463 1170 H N 1.323 119.956 119.070 -0.728 0.000 2.732 1170 H HA 0.076 4.632 4.556 -0.000 0.000 0.351 1170 H C -1.102 174.049 175.328 -0.294 0.000 1.090 1170 H CA 0.482 55.941 56.048 -0.982 0.000 1.431 1170 H CB 0.447 29.367 29.762 -1.402 0.000 1.447 1170 H HN 0.625 nan 8.280 nan 0.000 0.582 1171 H N 2.936 121.404 119.070 -1.003 0.000 2.771 1171 H HA 0.226 4.782 4.556 -0.000 0.000 0.361 1171 H C 0.235 175.131 175.328 -0.720 0.000 1.108 1171 H CA -0.782 54.893 56.048 -0.621 0.000 1.201 1171 H CB 1.041 30.648 29.762 -0.258 0.000 1.681 1171 H HN 0.659 nan 8.280 nan 0.000 0.534 1172 C N 2.297 121.405 119.300 -0.320 0.000 2.448 1172 C HA 0.033 4.493 4.460 -0.000 0.000 0.280 1172 C C 0.523 175.581 174.990 0.114 0.000 1.398 1172 C CA 0.386 59.384 59.018 -0.034 0.000 1.774 1172 C CB -0.368 27.360 27.740 -0.021 0.000 1.888 1172 C HN 0.675 nan 8.230 nan 0.000 0.519 1173 E N 1.155 121.570 120.200 0.358 0.000 3.167 1173 E HA 0.237 4.587 4.350 -0.000 0.000 0.212 1173 E C -2.475 174.130 176.600 0.007 0.000 1.143 1173 E CA -1.366 55.134 56.400 0.167 0.000 1.002 1173 E CB 0.306 30.081 29.700 0.125 0.000 1.315 1173 E HN 0.450 nan 8.360 nan 0.000 0.422 1174 P HA 0.069 nan 4.420 nan 0.000 0.275 1174 P C 0.347 177.628 177.300 -0.032 0.000 1.228 1174 P CA -0.250 62.828 63.100 -0.037 0.000 0.786 1174 P CB 0.821 32.567 31.700 0.077 0.000 0.927 1175 N N 1.971 120.630 118.700 -0.069 0.000 2.398 1175 N HA 0.035 4.775 4.740 -0.000 0.000 0.188 1175 N C 0.005 175.547 175.510 0.054 0.000 1.122 1175 N CA 0.441 53.480 53.050 -0.019 0.000 0.866 1175 N CB -0.252 38.200 38.487 -0.058 0.000 0.970 1175 N HN 0.340 nan 8.380 nan 0.000 0.462 1176 L N -0.181 121.102 121.223 0.101 0.000 2.370 1176 L HA 0.626 4.966 4.340 -0.000 0.000 0.266 1176 L C -1.055 176.003 176.870 0.313 0.000 1.002 1176 L CA -1.309 53.640 54.840 0.182 0.000 0.818 1176 L CB 2.615 44.709 42.059 0.058 0.000 1.325 1176 L HN -0.167 nan 8.230 nan 0.000 0.418 1177 V N 4.071 124.228 119.914 0.404 0.000 2.577 1177 V HA 0.606 4.726 4.120 -0.000 0.000 0.303 1177 V C -2.383 174.001 176.094 0.484 0.000 1.042 1177 V CA -1.939 60.619 62.300 0.430 0.000 0.872 1177 V CB 2.801 34.818 31.823 0.322 0.000 0.998 1177 V HN 0.534 nan 8.190 nan 0.000 0.423 1178 P HA 0.294 nan 4.420 nan 0.000 0.276 1178 P C -1.064 176.304 177.300 0.113 0.000 1.230 1178 P CA 0.021 63.162 63.100 0.067 0.000 0.776 1178 P CB 1.537 33.264 31.700 0.045 0.000 0.888 1179 V N 5.009 124.957 119.914 0.057 0.000 2.588 1179 V HA 0.360 4.480 4.120 -0.000 0.000 0.304 1179 V C 0.629 176.697 176.094 -0.044 0.000 1.042 1179 V CA -0.869 61.483 62.300 0.087 0.000 0.877 1179 V CB 1.899 33.824 31.823 0.171 0.000 0.996 1179 V HN 0.440 nan 8.190 nan 0.000 0.425 1180 R N 2.820 123.278 120.500 -0.069 0.000 2.267 1180 R HA 0.620 4.960 4.340 -0.000 0.000 0.319 1180 R C -0.965 175.170 176.300 -0.275 0.000 1.067 1180 R CA -0.185 55.798 56.100 -0.194 0.000 0.936 1180 R CB 1.134 31.359 30.300 -0.124 0.000 1.006 1180 R HN 0.533 nan 8.270 nan 0.000 0.452 1181 V N 4.266 123.906 119.914 -0.457 0.000 2.735 1181 V HA 0.505 4.625 4.120 -0.000 0.000 0.310 1181 V C -0.749 174.850 176.094 -0.825 0.000 1.061 1181 V CA -0.883 61.164 62.300 -0.421 0.000 0.913 1181 V CB 1.750 33.468 31.823 -0.175 0.000 1.005 1181 V HN 0.496 nan 8.190 nan 0.000 0.428 1182 F N 3.019 122.771 119.950 -0.330 0.000 2.520 1182 F HA 0.726 5.252 4.527 -0.000 0.000 0.322 1182 F C 0.524 176.223 175.800 -0.168 0.000 1.103 1182 F CA -0.422 57.380 58.000 -0.330 0.000 0.926 1182 F CB 2.058 40.767 39.000 -0.484 0.000 1.154 1182 F HN 0.410 nan 8.300 nan 0.000 0.453 1183 M N 1.148 120.739 119.600 -0.015 0.000 3.130 1183 M HA 0.338 4.818 4.480 -0.000 0.000 0.164 1183 M C 1.764 178.112 176.300 0.081 0.000 1.938 1183 M CA 0.415 55.733 55.300 0.029 0.000 1.581 1183 M CB -0.313 32.270 32.600 -0.028 0.000 1.028 1183 M HN 0.570 nan 8.290 nan 0.000 0.599 1184 A N 0.067 122.927 122.820 0.066 0.000 2.119 1184 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 1184 A C 0.424 178.174 177.584 0.276 0.000 1.153 1184 A CA 1.346 53.508 52.037 0.208 0.000 0.692 1184 A CB -1.051 18.037 19.000 0.146 0.000 0.799 1184 A HN 0.747 nan 8.150 nan 0.000 0.458 1185 H N -4.382 114.826 119.070 0.229 0.000 2.946 1185 H HA 0.717 5.273 4.556 -0.000 0.000 0.365 1185 H C -0.696 174.807 175.328 0.293 0.000 1.197 1185 H CA -0.920 55.265 56.048 0.227 0.000 1.131 1185 H CB 0.793 30.665 29.762 0.183 0.000 1.849 1185 H HN -0.020 nan 8.280 nan 0.000 0.555 1186 Q N 0.313 120.329 119.800 0.360 0.000 2.158 1186 Q HA 0.139 4.479 4.340 -0.000 0.000 0.306 1186 Q C -0.881 175.197 176.000 0.130 0.000 0.878 1186 Q CA -0.401 55.492 55.803 0.151 0.000 1.136 1186 Q CB 0.763 29.598 28.738 0.161 0.000 1.253 1186 Q HN 0.540 nan 8.270 nan 0.000 0.441 1187 D N 1.103 121.802 120.400 0.498 0.000 2.352 1187 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 1187 D C 0.812 177.310 176.300 0.330 0.000 1.224 1187 D CA 0.028 54.234 54.000 0.343 0.000 0.879 1187 D CB 0.942 41.946 40.800 0.339 0.000 1.057 1187 D HN 0.344 nan 8.370 nan 0.000 0.491 1188 L N 3.536 124.809 121.223 0.083 0.000 2.362 1188 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 1188 L C 2.121 179.091 176.870 0.166 0.000 1.134 1188 L CA 0.533 55.422 54.840 0.082 0.000 0.807 1188 L CB -0.110 41.948 42.059 -0.002 0.000 0.927 1188 L HN 0.226 nan 8.230 nan 0.000 0.447 1189 R N -0.252 120.229 120.500 -0.032 0.000 2.237 1189 R HA -0.059 4.281 4.340 -0.000 0.000 0.219 1189 R C -0.024 175.951 176.300 -0.541 0.000 1.080 1189 R CA 0.914 56.795 56.100 -0.364 0.000 0.995 1189 R CB -0.034 29.778 30.300 -0.813 0.000 0.875 1189 R HN 0.135 nan 8.270 nan 0.000 0.462 1190 F N 1.093 121.177 119.950 0.225 0.000 2.542 1190 F HA 0.335 4.862 4.527 -0.000 0.000 0.323 1190 F C -2.157 173.776 175.800 0.222 0.000 1.411 1190 F CA -3.322 54.783 58.000 0.175 0.000 1.124 1190 F CB 0.684 39.721 39.000 0.063 0.000 1.331 1190 F HN -0.196 nan 8.300 nan 0.000 0.560 1191 P HA 0.152 nan 4.420 nan 0.000 0.270 1191 P C -0.224 176.889 177.300 -0.312 0.000 1.223 1191 P CA -0.180 62.636 63.100 -0.473 0.000 0.785 1191 P CB 1.133 32.633 31.700 -0.334 0.000 0.923 1192 R N 1.126 121.339 120.500 -0.480 0.000 2.540 1192 R HA 0.542 4.882 4.340 -0.000 0.000 0.287 1192 R C -0.164 175.929 176.300 -0.344 0.000 0.980 1192 R CA -0.937 54.981 56.100 -0.303 0.000 0.966 1192 R CB 1.012 31.162 30.300 -0.250 0.000 1.106 1192 R HN 0.424 nan 8.270 nan 0.000 0.480 1193 I N 2.472 122.824 120.570 -0.363 0.000 2.330 1193 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 1193 I C -0.068 175.746 176.117 -0.504 0.000 1.025 1193 I CA -0.379 60.589 61.300 -0.553 0.000 1.197 1193 I CB 1.042 38.441 38.000 -1.002 0.000 1.358 1193 I HN 0.627 nan 8.210 nan 0.000 0.467 1194 A N 7.171 129.793 122.820 -0.330 0.000 2.303 1194 A HA 0.750 5.070 4.320 -0.000 0.000 0.320 1194 A C -0.933 176.592 177.584 -0.098 0.000 1.192 1194 A CA -0.394 51.601 52.037 -0.069 0.000 0.821 1194 A CB 0.494 19.579 19.000 0.143 0.000 1.188 1194 A HN 0.421 nan 8.150 nan 0.000 0.492 1195 F N 1.691 121.668 119.950 0.046 0.000 2.411 1195 F HA 0.571 5.098 4.527 -0.000 0.000 0.350 1195 F C -0.241 175.498 175.800 -0.101 0.000 1.114 1195 F CA -0.182 57.816 58.000 -0.003 0.000 1.135 1195 F CB 0.903 39.841 39.000 -0.102 0.000 1.120 1195 F HN 0.450 nan 8.300 nan 0.000 0.495 1196 F N 0.839 120.936 119.950 0.246 0.000 2.522 1196 F HA 0.420 4.947 4.527 -0.000 0.000 0.324 1196 F C 0.263 176.132 175.800 0.115 0.000 1.077 1196 F CA -1.017 57.070 58.000 0.146 0.000 0.944 1196 F CB 1.815 40.849 39.000 0.057 0.000 1.175 1196 F HN 0.395 nan 8.300 nan 0.000 0.468 1197 S N -0.624 115.214 115.700 0.231 0.000 2.549 1197 S HA 0.126 4.596 4.470 -0.000 0.000 0.279 1197 S C 0.787 175.483 174.600 0.160 0.000 1.321 1197 S CA -0.039 58.251 58.200 0.150 0.000 1.054 1197 S CB 1.013 64.265 63.200 0.086 0.000 0.899 1197 S HN 0.825 nan 8.310 nan 0.000 0.497 1198 T N -0.741 113.891 114.554 0.129 0.000 3.107 1198 T HA 0.283 4.633 4.350 -0.000 0.000 0.249 1198 T C 0.408 175.159 174.700 0.086 0.000 1.096 1198 T CA -0.318 61.854 62.100 0.120 0.000 1.012 1198 T CB -0.643 68.294 68.868 0.114 0.000 0.977 1198 T HN 1.012 nan 8.240 nan 0.000 0.527 1199 R N -1.092 119.450 120.500 0.070 0.000 2.829 1199 R HA 0.457 4.797 4.340 -0.000 0.000 0.284 1199 R C -1.798 174.526 176.300 0.041 0.000 1.006 1199 R CA -1.209 54.921 56.100 0.050 0.000 0.844 1199 R CB -0.126 30.194 30.300 0.032 0.000 1.309 1199 R HN 0.051 nan 8.270 nan 0.000 0.494 1200 L N 1.952 123.195 121.223 0.032 0.000 2.615 1200 L HA 0.272 4.612 4.340 -0.000 0.000 0.271 1200 L C -0.677 176.199 176.870 0.009 0.000 1.183 1200 L CA 0.600 55.453 54.840 0.023 0.000 0.933 1200 L CB 0.056 42.127 42.059 0.020 0.000 1.199 1200 L HN 0.486 nan 8.230 nan 0.000 0.487 1201 I N 5.771 126.345 120.570 0.006 0.000 2.331 1201 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 1201 I C 0.345 176.456 176.117 -0.010 0.000 0.998 1201 I CA -0.536 60.759 61.300 -0.008 0.000 1.267 1201 I CB 0.912 38.906 38.000 -0.010 0.000 1.386 1201 I HN 0.676 nan 8.210 nan 0.000 0.476 1202 E N 5.791 125.982 120.200 -0.016 0.000 2.283 1202 E HA 0.626 4.976 4.350 -0.000 0.000 0.267 1202 E C -0.374 176.211 176.600 -0.026 0.000 1.045 1202 E CA -1.064 55.326 56.400 -0.017 0.000 0.884 1202 E CB 1.234 30.925 29.700 -0.014 0.000 1.106 1202 E HN 0.610 nan 8.360 nan 0.000 0.408 1203 A N 1.162 123.966 122.820 -0.026 0.000 2.584 1203 A HA 0.328 4.648 4.320 -0.000 0.000 0.239 1203 A C 1.336 178.890 177.584 -0.050 0.000 1.043 1203 A CA 0.793 52.810 52.037 -0.035 0.000 0.756 1203 A CB -1.017 17.966 19.000 -0.029 0.000 0.963 1203 A HN 1.222 nan 8.150 nan 0.000 0.511 1204 G N 1.292 110.049 108.800 -0.071 0.000 2.253 1204 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.251 1204 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.251 1204 G C 0.207 175.035 174.900 -0.119 0.000 0.998 1204 G CA 0.465 45.499 45.100 -0.111 0.000 0.621 1204 G HN 0.936 nan 8.290 nan 0.000 0.524 1205 E N 1.280 121.437 120.200 -0.071 0.000 2.366 1205 E HA 0.262 4.612 4.350 -0.000 0.000 0.266 1205 E C 0.743 177.326 176.600 -0.029 0.000 1.015 1205 E CA -0.205 56.167 56.400 -0.048 0.000 0.906 1205 E CB 0.350 30.029 29.700 -0.034 0.000 0.979 1205 E HN 0.508 nan 8.360 nan 0.000 0.443 1206 Q N 3.588 123.397 119.800 0.015 0.000 2.315 1206 Q HA 0.019 4.359 4.340 -0.000 0.000 0.289 1206 Q C -0.601 175.442 176.000 0.072 0.000 1.044 1206 Q CA -0.079 55.794 55.803 0.118 0.000 0.920 1206 Q CB 0.538 29.413 28.738 0.227 0.000 1.214 1206 Q HN 0.482 nan 8.270 nan 0.000 0.392 1207 L N 2.709 123.987 121.223 0.091 0.000 2.397 1207 L HA 0.521 4.861 4.340 -0.000 0.000 0.271 1207 L C 0.585 177.495 176.870 0.066 0.000 1.148 1207 L CA -0.267 54.602 54.840 0.049 0.000 0.825 1207 L CB 0.863 42.943 42.059 0.035 0.000 1.117 1207 L HN 0.760 nan 8.230 nan 0.000 0.456 1208 G N 2.226 111.045 108.800 0.031 0.000 2.682 1208 G HA2 0.643 4.603 3.960 -0.000 0.000 0.300 1208 G HA3 0.643 4.603 3.960 -0.000 0.000 0.300 1208 G C -1.450 173.508 174.900 0.097 0.000 1.391 1208 G CA -0.429 44.696 45.100 0.043 0.000 0.990 1208 G HN 0.512 nan 8.290 nan 0.000 0.501 1209 F N -0.052 119.876 119.950 -0.038 0.000 2.631 1209 F HA 0.774 5.301 4.527 -0.000 0.000 0.328 1209 F C -0.937 174.916 175.800 0.088 0.000 1.067 1209 F CA -1.503 56.523 58.000 0.043 0.000 0.969 1209 F CB 2.096 41.133 39.000 0.063 0.000 1.332 1209 F HN 0.334 nan 8.300 nan 0.000 0.490 1210 D N 1.336 121.864 120.400 0.213 0.000 2.380 1210 D HA 0.127 4.767 4.640 -0.000 0.000 0.230 1210 D C 0.485 176.997 176.300 0.353 0.000 1.154 1210 D CA -0.136 53.963 54.000 0.165 0.000 0.859 1210 D CB 0.291 41.240 40.800 0.248 0.000 1.045 1210 D HN 0.521 nan 8.370 nan 0.000 0.495 1211 Y N 2.932 123.267 120.300 0.059 0.000 2.483 1211 Y HA 0.061 4.611 4.550 -0.000 0.000 0.291 1211 Y C 1.902 177.784 175.900 -0.029 0.000 1.143 1211 Y CA 0.709 58.671 58.100 -0.230 0.000 1.289 1211 Y CB -0.813 37.178 38.460 -0.782 0.000 0.983 1211 Y HN 0.645 nan 8.280 nan 0.000 0.556 1212 G N -0.084 108.909 108.800 0.320 0.000 2.795 1212 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.664 1212 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.664 1212 G C 0.361 175.419 174.900 0.264 0.000 1.381 1212 G CA -0.036 45.218 45.100 0.256 0.000 0.853 1212 G HN 0.217 nan 8.290 nan 0.000 0.545 1213 E N -0.184 120.148 120.200 0.221 0.000 2.076 1213 E HA 0.008 4.358 4.350 -0.000 0.000 0.190 1213 E C 2.550 179.232 176.600 0.137 0.000 0.979 1213 E CA 1.081 57.613 56.400 0.219 0.000 0.807 1213 E CB -0.146 29.672 29.700 0.196 0.000 0.761 1213 E HN 0.550 nan 8.360 nan 0.000 0.454 1214 R N 0.318 120.869 120.500 0.085 0.000 2.133 1214 R HA -0.254 4.086 4.340 -0.000 0.000 0.245 1214 R C 2.197 178.495 176.300 -0.003 0.000 1.137 1214 R CA 1.887 58.004 56.100 0.028 0.000 0.947 1214 R CB -0.686 29.618 30.300 0.007 0.000 0.865 1214 R HN 0.322 nan 8.270 nan 0.000 0.437 1215 F N -0.146 119.715 119.950 -0.150 0.000 2.069 1215 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 1215 F C 1.729 177.280 175.800 -0.415 0.000 1.113 1215 F CA 2.029 59.848 58.000 -0.301 0.000 1.214 1215 F CB -0.507 38.278 39.000 -0.358 0.000 0.978 1215 F HN 0.091 nan 8.300 nan 0.000 0.474 1216 W N 0.596 121.805 121.300 -0.152 0.000 2.467 1216 W HA -0.056 4.604 4.660 -0.000 0.000 0.275 1216 W C 2.212 178.559 176.519 -0.286 0.000 1.239 1216 W CA 1.016 58.149 57.345 -0.353 0.000 1.266 1216 W CB -0.592 28.535 29.460 -0.554 0.000 1.112 1216 W HN 0.086 nan 8.180 nan 0.000 0.576 1217 D N 0.458 120.860 120.400 0.003 0.000 2.149 1217 D HA -0.195 4.445 4.640 -0.000 0.000 0.198 1217 D C 1.800 178.024 176.300 -0.127 0.000 0.990 1217 D CA 1.526 55.506 54.000 -0.034 0.000 0.839 1217 D CB -0.110 40.683 40.800 -0.011 0.000 0.948 1217 D HN 0.107 nan 8.370 nan 0.000 0.460 1218 I N -0.800 119.629 120.570 -0.235 0.000 2.296 1218 I HA -0.062 4.108 4.170 -0.000 0.000 0.242 1218 I C 1.273 177.147 176.117 -0.406 0.000 1.087 1218 I CA 0.389 61.513 61.300 -0.294 0.000 1.393 1218 I CB -0.003 37.804 38.000 -0.323 0.000 1.093 1218 I HN -0.140 nan 8.210 nan 0.000 0.421 1223 F N -0.668 119.305 119.950 0.038 0.000 2.711 1223 F HA 0.773 5.300 4.527 -0.000 0.000 0.313 1223 F C -0.433 175.488 175.800 0.201 0.000 1.141 1223 F CA -0.835 57.218 58.000 0.089 0.000 0.941 1223 F CB 1.056 40.101 39.000 0.075 0.000 1.349 1223 F HN -0.102 nan 8.300 nan 0.000 0.464 1224 S N 0.166 116.112 115.700 0.410 0.000 2.621 1224 S HA 0.531 5.001 4.470 -0.000 0.000 0.302 1224 S C -0.558 174.257 174.600 0.358 0.000 1.093 1224 S CA -0.852 57.504 58.200 0.260 0.000 1.017 1224 S CB 1.394 64.648 63.200 0.089 0.000 1.077 1224 S HN 1.200 nan 8.310 nan 0.000 0.517 1225 C N 1.882 121.145 119.300 -0.061 0.000 2.634 1225 C HA 0.340 4.800 4.460 -0.000 0.000 0.418 1225 C C 1.325 176.335 174.990 0.034 0.000 1.373 1225 C CA -0.169 58.797 59.018 -0.087 0.000 1.756 1225 C CB -0.938 26.447 27.740 -0.591 0.000 2.589 1225 C HN 0.998 nan 8.230 nan 0.000 0.602 1226 R N 3.676 124.240 120.500 0.106 0.000 2.586 1226 R HA 0.106 4.446 4.340 -0.000 0.000 0.336 1226 R C 1.642 177.931 176.300 -0.018 0.000 1.060 1226 R CA 0.344 56.468 56.100 0.039 0.000 1.079 1226 R CB -0.331 30.003 30.300 0.056 0.000 1.317 1226 R HN 0.990 nan 8.270 nan 0.000 0.568 1227 C N -1.311 117.941 119.300 -0.080 0.000 2.419 1227 C HA 0.149 4.608 4.460 -0.000 0.000 0.281 1227 C C 1.679 176.531 174.990 -0.229 0.000 1.336 1227 C CA 0.520 59.396 59.018 -0.236 0.000 1.770 1227 C CB -0.789 26.613 27.740 -0.564 0.000 1.929 1227 C HN 0.658 nan 8.230 nan 0.000 0.509 1228 G N 0.536 109.244 108.800 -0.152 0.000 2.143 1228 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.249 1228 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.249 1228 G C 0.180 175.043 174.900 -0.061 0.000 0.981 1228 G CA 0.584 45.639 45.100 -0.074 0.000 0.665 1228 G HN 1.193 nan 8.290 nan 0.000 0.528 1229 S N 0.432 116.058 115.700 -0.124 0.000 2.528 1229 S HA 0.521 4.991 4.470 -0.000 0.000 0.277 1229 S C -0.015 174.566 174.600 -0.032 0.000 1.297 1229 S CA -0.405 57.772 58.200 -0.038 0.000 1.052 1229 S CB 1.117 64.279 63.200 -0.063 0.000 0.917 1229 S HN 0.065 nan 8.310 nan 0.000 0.492 1230 P HA -0.022 nan 4.420 nan 0.000 0.223 1230 P C 0.278 177.562 177.300 -0.026 0.000 1.144 1230 P CA 1.014 64.106 63.100 -0.014 0.000 0.783 1230 P CB 0.165 31.864 31.700 -0.001 0.000 0.771 1231 K N -1.331 119.055 120.400 -0.024 0.000 2.593 1231 K HA 0.129 4.449 4.320 -0.000 0.000 0.208 1231 K C 0.041 176.598 176.600 -0.070 0.000 1.051 1231 K CA -0.530 55.734 56.287 -0.038 0.000 1.111 1231 K CB -0.773 31.717 32.500 -0.017 0.000 0.849 1231 K HN 0.119 nan 8.250 nan 0.000 0.479 1232 C N 1.282 120.525 119.300 -0.095 0.000 2.563 1232 C HA 0.085 4.545 4.460 -0.000 0.000 0.411 1232 C C 1.436 176.307 174.990 -0.198 0.000 1.386 1232 C CA 0.214 59.146 59.018 -0.143 0.000 1.703 1232 C CB -0.216 27.431 27.740 -0.154 0.000 2.596 1232 C HN 0.549 nan 8.230 nan 0.000 0.605 1233 R N 1.238 121.558 120.500 -0.300 0.000 2.397 1233 R HA 0.186 4.526 4.340 -0.000 0.000 0.241 1233 R C 0.385 176.208 176.300 -0.796 0.000 0.914 1233 R CA 0.292 56.095 56.100 -0.494 0.000 1.071 1233 R CB 0.087 30.070 30.300 -0.529 0.000 1.116 1233 R HN 0.904 nan 8.270 nan 0.000 0.524 1234 H N -1.450 117.380 119.070 -0.399 0.000 2.865 1234 H HA 0.334 4.890 4.556 -0.000 0.000 0.247 1234 H C 0.413 175.441 175.328 -0.500 0.000 1.181 1234 H CA 0.101 55.782 56.048 -0.612 0.000 0.975 1234 H CB 0.938 29.869 29.762 -1.385 0.000 1.899 1234 H HN 0.172 nan 8.280 nan 0.000 0.651 1235 S N 0.000 115.553 115.700 -0.245 0.000 2.498 1235 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 1235 S CA 0.000 58.108 58.200 -0.153 0.000 1.107 1235 S CB 0.000 63.126 63.200 -0.123 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517