REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mo5_1_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 LDNKXXEVYC 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 0.000 176.613 176.600 0.022 0.000 1.382 976 E CA 0.000 56.409 56.400 0.015 0.000 0.976 976 E CB 0.000 29.703 29.700 0.005 0.000 0.812 977 R N 1.537 122.057 120.500 0.032 0.000 2.368 977 R HA 0.668 5.021 4.340 0.022 0.000 0.302 977 R C -0.080 176.249 176.300 0.049 0.000 1.002 977 R CA -0.362 55.759 56.100 0.036 0.000 0.929 977 R CB 0.375 30.697 30.300 0.036 0.000 1.073 977 R HN 0.387 nan 8.270 nan 0.000 0.464 978 I N 3.684 124.276 120.570 0.036 0.000 2.322 978 I HA 0.089 4.272 4.170 0.022 0.000 0.292 978 I C 1.351 177.489 176.117 0.035 0.000 1.060 978 I CA -0.293 61.029 61.300 0.035 0.000 1.309 978 I CB 1.683 39.694 38.000 0.019 0.000 1.415 978 I HN 0.659 nan 8.210 nan 0.000 0.492 979 V N 1.881 121.823 119.914 0.047 0.000 3.649 979 V HA 0.228 4.361 4.120 0.022 0.000 0.275 979 V C 0.587 176.680 176.094 -0.000 0.000 1.281 979 V CA 0.132 62.454 62.300 0.036 0.000 1.143 979 V CB -0.087 31.778 31.823 0.071 0.000 0.892 979 V HN 0.703 nan 8.190 nan 0.000 0.441 980 S N -0.941 114.754 115.700 -0.009 0.000 2.602 980 S HA 0.569 5.052 4.470 0.022 0.000 0.301 980 S C 0.470 175.054 174.600 -0.026 0.000 1.091 980 S CA 0.184 58.366 58.200 -0.029 0.000 0.895 980 S CB 1.716 64.882 63.200 -0.058 0.000 1.090 980 S HN 0.647 nan 8.310 nan 0.000 0.449 981 R N 1.724 122.207 120.500 -0.028 0.000 2.240 981 R HA 0.319 4.672 4.340 0.022 0.000 0.203 981 R C 0.239 176.517 176.300 -0.038 0.000 1.011 981 R CA 1.540 57.624 56.100 -0.026 0.000 1.007 981 R CB -0.557 29.729 30.300 -0.023 0.000 0.911 981 R HN 0.751 nan 8.270 nan 0.000 0.468 982 D N -1.468 118.898 120.400 -0.057 0.000 2.301 982 D HA 0.019 4.672 4.640 0.022 0.000 0.203 982 D C 0.711 176.930 176.300 -0.134 0.000 1.300 982 D CA -0.298 53.651 54.000 -0.084 0.000 0.899 982 D CB 0.233 40.988 40.800 -0.074 0.000 1.597 982 D HN 0.165 nan 8.370 nan 0.000 0.538 983 I N 0.653 121.124 120.570 -0.165 0.000 2.916 983 I HA 0.115 4.298 4.170 0.022 0.000 0.267 983 I C 1.441 177.242 176.117 -0.527 0.000 1.263 983 I CA 0.982 62.152 61.300 -0.216 0.000 1.471 983 I CB 0.035 37.985 38.000 -0.083 0.000 1.089 983 I HN 0.242 nan 8.210 nan 0.000 0.468 984 A N 1.049 123.494 122.820 -0.626 0.000 2.238 984 A HA 0.204 4.537 4.320 0.022 0.000 0.210 984 A C 1.500 178.958 177.584 -0.209 0.000 1.179 984 A CA -0.130 51.394 52.037 -0.855 0.000 0.827 984 A CB -0.316 18.342 19.000 -0.569 0.000 0.856 984 A HN 0.510 nan 8.150 nan 0.000 0.488 985 R N -2.200 118.228 120.500 -0.121 0.000 3.525 985 R HA -0.220 4.133 4.340 0.022 0.000 0.276 985 R C 0.998 177.319 176.300 0.034 0.000 1.116 985 R CA 0.511 56.614 56.100 0.006 0.000 0.745 985 R CB -2.335 28.018 30.300 0.088 0.000 1.185 985 R HN 1.564 nan 8.270 nan 0.000 0.454 986 G N -1.773 107.017 108.800 -0.017 0.000 2.179 986 G HA2 -0.400 3.573 3.960 0.022 0.000 0.260 986 G HA3 -0.400 3.573 3.960 0.022 0.000 0.260 986 G C 0.400 175.249 174.900 -0.084 0.000 0.977 986 G CA 0.496 45.558 45.100 -0.064 0.000 0.641 986 G HN 0.447 nan 8.290 nan 0.000 0.533 987 Y N 0.976 121.258 120.300 -0.030 0.000 2.395 987 Y HA 0.200 4.763 4.550 0.021 0.000 0.293 987 Y C 1.797 177.723 175.900 0.044 0.000 1.123 987 Y CA 1.257 59.371 58.100 0.024 0.000 1.227 987 Y CB 0.304 38.812 38.460 0.079 0.000 1.012 987 Y HN 0.250 nan 8.280 nan 0.000 0.552 988 E N -0.060 120.235 120.200 0.159 0.000 2.280 988 E HA 0.175 4.538 4.350 0.022 0.000 0.264 988 E C 0.800 177.436 176.600 0.058 0.000 1.064 988 E CA -0.326 56.147 56.400 0.121 0.000 0.900 988 E CB 0.681 30.445 29.700 0.108 0.000 1.123 988 E HN 0.255 nan 8.360 nan 0.000 0.418 989 R N 0.298 120.830 120.500 0.053 0.000 2.237 989 R HA 0.122 4.475 4.340 0.022 0.000 0.219 989 R C 0.396 176.705 176.300 0.015 0.000 1.080 989 R CA 0.773 56.890 56.100 0.029 0.000 0.995 989 R CB -0.010 30.311 30.300 0.035 0.000 0.875 989 R HN 0.374 nan 8.270 nan 0.000 0.462 990 I N 1.549 122.129 120.570 0.017 0.000 2.569 990 I HA 0.276 4.459 4.170 0.022 0.000 0.290 990 I C -2.316 173.801 176.117 0.000 0.000 1.088 990 I CA -2.879 58.424 61.300 0.005 0.000 1.047 990 I CB 2.509 40.511 38.000 0.004 0.000 1.237 990 I HN -0.204 nan 8.210 nan 0.000 0.421 991 P HA 0.165 nan 4.420 nan 0.000 0.269 991 P C -0.695 176.594 177.300 -0.018 0.000 1.217 991 P CA 0.167 63.252 63.100 -0.024 0.000 0.783 991 P CB 1.138 32.822 31.700 -0.026 0.000 0.898 992 I N 2.305 122.854 120.570 -0.035 0.000 2.595 992 I HA 0.234 4.417 4.170 0.022 0.000 0.275 992 I C -2.374 173.727 176.117 -0.026 0.000 1.092 992 I CA -2.547 58.745 61.300 -0.014 0.000 1.145 992 I CB 1.611 39.615 38.000 0.005 0.000 1.276 992 I HN 0.060 nan 8.210 nan 0.000 0.497 993 P HA 0.040 nan 4.420 nan 0.000 0.271 993 P C -0.702 176.598 177.300 0.000 0.000 1.233 993 P CA -0.299 62.796 63.100 -0.009 0.000 0.789 993 P CB 0.820 32.523 31.700 0.004 0.000 0.951 994 C N 2.962 122.259 119.300 -0.005 0.000 2.396 994 C HA 0.724 5.197 4.460 0.022 0.000 0.321 994 C C -0.531 174.504 174.990 0.074 0.000 1.233 994 C CA -0.312 58.709 59.018 0.004 0.000 1.440 994 C CB -0.244 27.431 27.740 -0.109 0.000 2.110 994 C HN 0.509 nan 8.230 nan 0.000 0.473 995 V N 4.189 124.202 119.914 0.164 0.000 3.001 995 V HA 0.764 4.897 4.120 0.022 0.000 0.314 995 V C -1.024 175.224 176.094 0.256 0.000 1.099 995 V CA -0.460 61.941 62.300 0.169 0.000 0.989 995 V CB 2.087 33.982 31.823 0.120 0.000 1.040 995 V HN 0.894 nan 8.190 nan 0.000 0.434 996 N N 1.793 120.596 118.700 0.173 0.000 2.500 996 N HA 0.712 5.465 4.740 0.022 0.000 0.291 996 N C -0.515 175.025 175.510 0.051 0.000 1.092 996 N CA 0.321 53.439 53.050 0.114 0.000 0.890 996 N CB 2.183 40.754 38.487 0.140 0.000 1.466 996 N HN 1.245 nan 8.380 nan 0.000 0.507 997 A N 2.648 125.482 122.820 0.023 0.000 2.610 997 A HA 0.399 4.732 4.320 0.022 0.000 0.290 997 A C 0.185 177.761 177.584 -0.015 0.000 1.001 997 A CA -0.130 51.912 52.037 0.009 0.000 1.004 997 A CB 0.085 19.094 19.000 0.016 0.000 1.220 997 A HN 0.376 nan 8.150 nan 0.000 0.507 998 V N -0.238 119.648 119.914 -0.047 0.000 3.250 998 V HA 0.196 4.329 4.120 0.022 0.000 0.240 998 V C 0.609 176.660 176.094 -0.073 0.000 1.275 998 V CA 1.172 63.431 62.300 -0.068 0.000 1.206 998 V CB 0.528 32.282 31.823 -0.115 0.000 0.976 998 V HN 0.749 nan 8.190 nan 0.000 0.467 999 D N -1.355 118.996 120.400 -0.082 0.000 3.455 999 D HA 0.148 4.801 4.640 0.022 0.000 0.320 999 D C 0.938 177.221 176.300 -0.028 0.000 1.401 999 D CA 0.633 54.596 54.000 -0.061 0.000 0.982 999 D CB 0.502 41.251 40.800 -0.086 0.000 1.397 999 D HN 0.004 nan 8.370 nan 0.000 0.607 1000 S N -1.793 113.899 115.700 -0.013 0.000 2.503 1000 S HA 0.075 4.558 4.470 0.022 0.000 0.215 1000 S C 0.475 175.107 174.600 0.054 0.000 1.003 1000 S CA -0.211 58.001 58.200 0.019 0.000 0.910 1000 S CB -0.372 62.838 63.200 0.018 0.000 0.790 1000 S HN 0.383 nan 8.310 nan 0.000 0.514 1001 E N 3.762 123.995 120.200 0.055 0.000 2.708 1001 E HA 0.110 4.473 4.350 0.022 0.000 0.260 1001 E C -2.330 174.424 176.600 0.257 0.000 0.937 1001 E CA -0.572 55.920 56.400 0.152 0.000 0.953 1001 E CB 0.039 29.833 29.700 0.156 0.000 0.915 1001 E HN 0.344 nan 8.360 nan 0.000 0.487 1002 P HA 0.085 nan 4.420 nan 0.000 0.279 1002 P C -0.220 177.185 177.300 0.174 0.000 1.276 1002 P CA -0.694 62.509 63.100 0.172 0.000 0.801 1002 P CB 0.611 32.367 31.700 0.094 0.000 1.127 1003 C N 2.150 121.457 119.300 0.011 0.000 2.634 1003 C HA 0.171 4.644 4.460 0.022 0.000 0.418 1003 C C -1.978 172.868 174.990 -0.240 0.000 1.373 1003 C CA -0.973 57.893 59.018 -0.254 0.000 1.756 1003 C CB -1.514 26.113 27.740 -0.188 0.000 2.589 1003 C HN 0.440 nan 8.230 nan 0.000 0.602 1004 P HA 0.060 nan 4.420 nan 0.000 0.263 1004 P C -0.047 177.295 177.300 0.070 0.000 1.175 1004 P CA 0.714 63.730 63.100 -0.140 0.000 0.761 1004 P CB 0.478 32.039 31.700 -0.231 0.000 0.794 1005 S N -0.065 115.685 115.700 0.084 0.000 3.101 1005 S HA 0.042 4.525 4.470 0.022 0.000 0.252 1005 S C 0.460 175.051 174.600 -0.016 0.000 0.920 1005 S CA -0.571 57.615 58.200 -0.024 0.000 1.158 1005 S CB -0.772 62.398 63.200 -0.050 0.000 1.125 1005 S HN 0.471 nan 8.310 nan 0.000 0.608 1006 N N 1.655 120.421 118.700 0.110 0.000 2.378 1006 N HA 0.197 4.950 4.740 0.022 0.000 0.243 1006 N C -0.231 175.339 175.510 0.100 0.000 1.137 1006 N CA -0.381 52.715 53.050 0.077 0.000 0.862 1006 N CB -0.486 38.051 38.487 0.084 0.000 1.116 1006 N HN 0.789 nan 8.380 nan 0.000 0.499 1007 Y N -2.470 117.765 120.300 -0.108 0.000 2.689 1007 Y HA 0.632 5.195 4.550 0.022 0.000 0.333 1007 Y C -1.468 174.351 175.900 -0.134 0.000 1.208 1007 Y CA -1.553 56.438 58.100 -0.182 0.000 1.055 1007 Y CB 0.725 39.017 38.460 -0.280 0.000 1.304 1007 Y HN -0.156 nan 8.280 nan 0.000 0.455 1008 K N 1.712 121.903 120.400 -0.349 0.000 2.307 1008 K HA 0.351 4.684 4.320 0.022 0.000 0.263 1008 K C -2.057 174.464 176.600 -0.131 0.000 0.973 1008 K CA -0.738 55.361 56.287 -0.315 0.000 0.846 1008 K CB 0.598 33.014 32.500 -0.141 0.000 1.100 1008 K HN 0.735 nan 8.250 nan 0.000 0.438 1009 Y N 4.926 125.054 120.300 -0.287 0.000 2.465 1009 Y HA 0.347 4.910 4.550 0.021 0.000 0.331 1009 Y C -0.426 175.428 175.900 -0.077 0.000 1.102 1009 Y CA 0.082 58.165 58.100 -0.028 0.000 1.358 1009 Y CB 0.592 39.036 38.460 -0.027 0.000 1.213 1009 Y HN 0.352 nan 8.280 nan 0.000 0.525 1010 V N 2.670 122.419 119.914 -0.277 0.000 2.638 1010 V HA 0.362 4.495 4.120 0.022 0.000 0.306 1010 V C 0.210 176.142 176.094 -0.269 0.000 1.052 1010 V CA -0.139 62.048 62.300 -0.188 0.000 0.885 1010 V CB 1.317 33.069 31.823 -0.118 0.000 0.999 1010 V HN 0.820 nan 8.190 nan 0.000 0.424 1011 S N 2.328 117.989 115.700 -0.065 0.000 2.527 1011 S HA 0.210 4.693 4.470 0.022 0.000 0.222 1011 S C 0.506 175.103 174.600 -0.005 0.000 0.985 1011 S CA 0.093 58.326 58.200 0.054 0.000 0.921 1011 S CB -0.285 63.055 63.200 0.234 0.000 0.772 1011 S HN 0.886 nan 8.310 nan 0.000 0.529 1012 Q N 0.737 120.510 119.800 -0.046 0.000 2.421 1012 Q HA 0.422 4.775 4.340 0.022 0.000 0.280 1012 Q C -1.240 174.715 176.000 -0.076 0.000 1.085 1012 Q CA -1.077 54.701 55.803 -0.042 0.000 0.807 1012 Q CB 1.089 29.819 28.738 -0.013 0.000 1.405 1012 Q HN 0.151 nan 8.270 nan 0.000 0.419 1013 N N 0.694 119.353 118.700 -0.067 0.000 2.395 1013 N HA 0.108 4.861 4.740 0.022 0.000 0.246 1013 N C -0.246 175.202 175.510 -0.104 0.000 1.246 1013 N CA 0.298 53.304 53.050 -0.074 0.000 0.879 1013 N CB 0.402 38.860 38.487 -0.048 0.000 1.098 1013 N HN 0.639 nan 8.380 nan 0.000 0.444 1014 C N -1.093 118.127 119.300 -0.133 0.000 3.044 1014 C HA 0.885 5.358 4.460 0.022 0.000 0.315 1014 C C -0.106 174.773 174.990 -0.186 0.000 1.320 1014 C CA -0.969 57.933 59.018 -0.193 0.000 1.582 1014 C CB 0.845 28.399 27.740 -0.310 0.000 2.039 1014 C HN 0.515 nan 8.230 nan 0.000 0.466 1015 V N -1.003 118.792 119.914 -0.198 0.000 2.914 1015 V HA 0.876 5.009 4.120 0.022 0.000 0.314 1015 V C 0.238 176.233 176.094 -0.165 0.000 1.084 1015 V CA 0.143 62.354 62.300 -0.148 0.000 0.963 1015 V CB 1.472 33.215 31.823 -0.134 0.000 1.025 1015 V HN 1.197 nan 8.190 nan 0.000 0.432 1016 T N -1.253 113.240 114.554 -0.101 0.000 3.293 1016 T HA 0.643 5.006 4.350 0.022 0.000 0.276 1016 T C 0.217 174.894 174.700 -0.039 0.000 1.003 1016 T CA 0.308 62.359 62.100 -0.082 0.000 0.916 1016 T CB -0.867 67.980 68.868 -0.035 0.000 1.134 1016 T HN 1.761 nan 8.240 nan 0.000 0.530 1017 S N -0.533 115.142 115.700 -0.041 0.000 2.660 1017 S HA 0.629 5.112 4.470 0.022 0.000 0.264 1017 S C -3.416 171.166 174.600 -0.030 0.000 1.131 1017 S CA -1.215 56.974 58.200 -0.019 0.000 0.846 1017 S CB -0.044 63.164 63.200 0.012 0.000 1.151 1017 S HN 0.090 nan 8.310 nan 0.000 0.486 1018 P HA 0.658 nan 4.420 nan 0.000 0.275 1018 P C -1.247 176.039 177.300 -0.024 0.000 1.228 1018 P CA -0.213 62.872 63.100 -0.025 0.000 0.786 1018 P CB 0.357 32.053 31.700 -0.007 0.000 0.927 1019 M N 2.983 122.541 119.600 -0.069 0.000 2.182 1019 M HA 0.218 4.711 4.480 0.022 0.000 0.266 1019 M C -0.569 175.646 176.300 -0.141 0.000 0.989 1019 M CA -0.739 54.495 55.300 -0.111 0.000 1.003 1019 M CB 0.845 33.302 32.600 -0.238 0.000 1.812 1019 M HN 0.177 nan 8.290 nan 0.000 0.472 1020 N N 5.503 124.174 118.700 -0.048 0.000 2.906 1020 N HA 0.050 4.803 4.740 0.022 0.000 0.282 1020 N C -0.629 174.863 175.510 -0.031 0.000 1.293 1020 N CA 0.133 53.169 53.050 -0.023 0.000 1.059 1020 N CB -0.796 37.717 38.487 0.043 0.000 1.388 1020 N HN 0.807 nan 8.380 nan 0.000 0.533 1021 I N 0.329 120.780 120.570 -0.199 0.000 2.668 1021 I HA -0.111 4.072 4.170 0.022 0.000 0.285 1021 I C 0.700 176.754 176.117 -0.104 0.000 1.168 1021 I CA -0.044 61.109 61.300 -0.246 0.000 1.424 1021 I CB 0.124 37.777 38.000 -0.579 0.000 1.377 1021 I HN 0.126 nan 8.210 nan 0.000 0.560 1022 D N 7.301 127.704 120.400 0.005 0.000 2.349 1022 D HA 0.015 4.668 4.640 0.022 0.000 0.266 1022 D C 0.574 176.898 176.300 0.040 0.000 1.293 1022 D CA 0.346 54.380 54.000 0.057 0.000 0.926 1022 D CB 0.452 41.350 40.800 0.163 0.000 1.090 1022 D HN 0.405 nan 8.370 nan 0.000 0.502 1023 R N 2.787 123.289 120.500 0.003 0.000 2.546 1023 R HA 0.096 4.449 4.340 0.022 0.000 0.320 1023 R C 0.326 176.628 176.300 0.005 0.000 1.021 1023 R CA -0.565 55.554 56.100 0.032 0.000 1.088 1023 R CB 0.155 30.458 30.300 0.005 0.000 1.278 1023 R HN 0.288 nan 8.270 nan 0.000 0.557 1024 N N 2.194 120.843 118.700 -0.084 0.000 2.427 1024 N HA -0.058 4.695 4.740 0.022 0.000 0.269 1024 N C 1.014 176.461 175.510 -0.106 0.000 1.235 1024 N CA 0.259 53.183 53.050 -0.210 0.000 0.934 1024 N CB 0.633 38.734 38.487 -0.643 0.000 1.121 1024 N HN 0.253 nan 8.380 nan 0.000 0.480 1025 I N 3.113 123.665 120.570 -0.029 0.000 2.423 1025 I HA -0.297 3.886 4.170 0.022 0.000 0.254 1025 I C 1.723 177.845 176.117 0.009 0.000 1.151 1025 I CA 1.424 62.733 61.300 0.015 0.000 1.421 1025 I CB -0.003 38.016 38.000 0.031 0.000 1.079 1025 I HN 0.676 nan 8.210 nan 0.000 0.431 1026 T N -3.823 110.729 114.554 -0.004 0.000 3.118 1026 T HA -0.125 4.238 4.350 0.022 0.000 0.260 1026 T C 1.419 176.255 174.700 0.227 0.000 1.139 1026 T CA 0.923 63.073 62.100 0.083 0.000 1.085 1026 T CB -0.708 68.204 68.868 0.073 0.000 0.934 1026 T HN 0.551 nan 8.240 nan 0.000 0.518 1027 H N -0.192 118.913 119.070 0.058 0.000 2.553 1027 H HA 0.380 4.949 4.556 0.021 0.000 0.265 1027 H C 0.362 175.730 175.328 0.067 0.000 0.964 1027 H CA -0.619 55.463 56.048 0.056 0.000 1.156 1027 H CB 0.240 30.034 29.762 0.053 0.000 1.411 1027 H HN 0.288 nan 8.280 nan 0.000 0.558 1028 L N 2.331 123.675 121.223 0.202 0.000 2.416 1028 L HA 0.034 4.387 4.340 0.022 0.000 0.272 1028 L C 0.282 177.266 176.870 0.190 0.000 1.161 1028 L CA -0.057 54.881 54.840 0.164 0.000 0.845 1028 L CB 0.792 42.908 42.059 0.095 0.000 1.119 1028 L HN 0.197 nan 8.230 nan 0.000 0.464 1029 Q N 3.640 123.499 119.800 0.099 0.000 2.256 1029 Q HA 0.352 4.705 4.340 0.022 0.000 0.254 1029 Q C -1.146 174.892 176.000 0.062 0.000 0.916 1029 Q CA -0.237 55.556 55.803 -0.017 0.000 0.932 1029 Q CB 1.934 30.597 28.738 -0.126 0.000 1.207 1029 Q HN 0.498 nan 8.270 nan 0.000 0.426 1030 Y N -1.352 118.927 120.300 -0.035 0.000 2.677 1030 Y HA 0.680 5.243 4.550 0.021 0.000 0.334 1030 Y C -0.478 175.411 175.900 -0.018 0.000 1.154 1030 Y CA -1.558 56.528 58.100 -0.024 0.000 1.070 1030 Y CB 0.556 38.993 38.460 -0.037 0.000 1.294 1030 Y HN 0.664 nan 8.280 nan 0.000 0.475 1031 C N 0.205 119.599 119.300 0.157 0.000 2.486 1031 C HA 0.850 5.323 4.460 0.022 0.000 0.348 1031 C C 0.719 175.825 174.990 0.193 0.000 1.203 1031 C CA -0.129 58.931 59.018 0.071 0.000 1.911 1031 C CB 1.022 28.800 27.740 0.064 0.000 2.340 1031 C HN 1.287 nan 8.230 nan 0.000 0.511 1032 V N -1.796 118.185 119.914 0.111 0.000 2.988 1032 V HA 0.290 4.423 4.120 0.022 0.000 0.356 1032 V C 0.523 176.672 176.094 0.092 0.000 1.380 1032 V CA -0.333 62.046 62.300 0.131 0.000 1.184 1032 V CB -1.863 30.028 31.823 0.113 0.000 1.204 1032 V HN 0.998 nan 8.190 nan 0.000 0.530 1033 C N 1.864 121.215 119.300 0.086 0.000 2.702 1033 C HA 0.296 4.769 4.460 0.022 0.000 0.411 1033 C C 1.800 176.848 174.990 0.096 0.000 1.286 1033 C CA 0.477 59.540 59.018 0.076 0.000 1.979 1033 C CB 0.131 27.915 27.740 0.073 0.000 2.728 1033 C HN 0.822 nan 8.230 nan 0.000 0.652 1034 I N -0.525 120.093 120.570 0.081 0.000 4.181 1034 I HA 0.199 4.382 4.170 0.022 0.000 0.331 1034 I C 0.758 176.920 176.117 0.074 0.000 1.312 1034 I CA 0.292 61.648 61.300 0.093 0.000 1.146 1034 I CB -0.824 37.217 38.000 0.068 0.000 1.074 1034 I HN 0.681 nan 8.210 nan 0.000 0.402 1035 D N 1.797 122.230 120.400 0.055 0.000 2.440 1035 D HA 0.042 4.695 4.640 0.022 0.000 0.282 1035 D C 0.020 176.345 176.300 0.042 0.000 1.189 1035 D CA 0.285 54.302 54.000 0.029 0.000 1.105 1035 D CB -0.167 40.644 40.800 0.018 0.000 1.173 1035 D HN 0.252 nan 8.370 nan 0.000 0.577 1036 D N -1.828 118.589 120.400 0.029 0.000 2.395 1036 D HA 0.120 4.772 4.640 0.022 0.000 0.226 1036 D C -0.006 176.332 176.300 0.063 0.000 1.146 1036 D CA -0.763 53.264 54.000 0.044 0.000 0.830 1036 D CB -1.174 39.639 40.800 0.021 0.000 0.958 1036 D HN 0.440 nan 8.370 nan 0.000 0.501 1037 C N 0.208 119.545 119.300 0.061 0.000 4.300 1037 C HA -0.135 4.338 4.460 0.022 0.000 0.304 1037 C C 1.612 176.627 174.990 0.042 0.000 1.367 1037 C CA 0.616 59.669 59.018 0.058 0.000 2.032 1037 C CB -3.062 24.727 27.740 0.083 0.000 1.285 1037 C HN 0.486 nan 8.230 nan 0.000 0.737 1038 S N -0.788 114.927 115.700 0.026 0.000 2.505 1038 S HA 0.099 4.582 4.470 0.022 0.000 0.216 1038 S C 0.999 175.594 174.600 -0.008 0.000 1.018 1038 S CA 0.637 58.844 58.200 0.012 0.000 0.911 1038 S CB 0.331 63.539 63.200 0.014 0.000 0.818 1038 S HN 0.991 nan 8.310 nan 0.000 0.497 1039 S N 1.901 117.597 115.700 -0.007 0.000 2.592 1039 S HA 0.203 4.686 4.470 0.022 0.000 0.271 1039 S C 1.222 175.802 174.600 -0.033 0.000 1.326 1039 S CA -0.036 58.153 58.200 -0.018 0.000 1.024 1039 S CB 1.191 64.384 63.200 -0.011 0.000 0.921 1039 S HN 0.287 nan 8.310 nan 0.000 0.527 1040 S N 1.310 116.983 115.700 -0.044 0.000 2.547 1040 S HA -0.044 4.439 4.470 0.022 0.000 0.235 1040 S C 0.869 175.437 174.600 -0.052 0.000 0.980 1040 S CA 0.226 58.390 58.200 -0.060 0.000 0.941 1040 S CB -0.683 62.480 63.200 -0.062 0.000 0.763 1040 S HN 0.754 nan 8.310 nan 0.000 0.532 1041 N N 0.930 119.607 118.700 -0.038 0.000 2.461 1041 N HA 0.078 4.831 4.740 0.022 0.000 0.188 1041 N C 0.010 175.500 175.510 -0.034 0.000 1.134 1041 N CA 0.114 53.143 53.050 -0.035 0.000 0.878 1041 N CB -0.245 38.227 38.487 -0.024 0.000 0.972 1041 N HN 0.459 nan 8.380 nan 0.000 0.456 1042 C N 1.879 121.161 119.300 -0.031 0.000 2.540 1042 C HA 0.177 4.650 4.460 0.022 0.000 0.377 1042 C C 2.177 177.143 174.990 -0.039 0.000 1.274 1042 C CA -0.645 58.361 59.018 -0.019 0.000 1.718 1042 C CB -1.073 26.667 27.740 -0.001 0.000 2.391 1042 C HN 0.338 nan 8.230 nan 0.000 0.565 1043 M N 5.210 124.778 119.600 -0.054 0.000 2.108 1043 M HA -0.120 4.373 4.480 0.022 0.000 0.257 1043 M C 2.006 178.259 176.300 -0.077 0.000 1.071 1043 M CA 2.484 57.729 55.300 -0.091 0.000 1.093 1043 M CB -0.888 31.629 32.600 -0.138 0.000 1.345 1043 M HN 0.804 nan 8.290 nan 0.000 0.403 1044 C N -0.121 119.166 119.300 -0.021 0.000 2.429 1044 C HA -0.023 4.450 4.460 0.022 0.000 0.277 1044 C C 2.748 177.765 174.990 0.045 0.000 1.262 1044 C CA 0.787 59.827 59.018 0.037 0.000 1.733 1044 C CB -2.241 25.560 27.740 0.102 0.000 2.010 1044 C HN 0.787 nan 8.230 nan 0.000 0.483 1045 G N -0.094 108.709 108.800 0.005 0.000 2.402 1045 G HA2 -0.188 3.785 3.960 0.022 0.000 0.216 1045 G HA3 -0.188 3.785 3.960 0.022 0.000 0.216 1045 G C 1.567 176.433 174.900 -0.058 0.000 1.162 1045 G CA 0.519 45.596 45.100 -0.037 0.000 0.777 1045 G HN 0.698 nan 8.290 nan 0.000 0.539 1046 Q N -0.052 119.706 119.800 -0.070 0.000 2.096 1046 Q HA -0.000 4.353 4.340 0.022 0.000 0.204 1046 Q C 2.622 178.576 176.000 -0.077 0.000 0.982 1046 Q CA 0.941 56.695 55.803 -0.081 0.000 0.850 1046 Q CB -0.352 28.330 28.738 -0.093 0.000 0.901 1046 Q HN 0.424 nan 8.270 nan 0.000 0.422 1047 L N 0.459 121.604 121.223 -0.130 0.000 2.127 1047 L HA -0.152 4.201 4.340 0.022 0.000 0.211 1047 L C 1.907 178.791 176.870 0.025 0.000 1.089 1047 L CA 0.829 55.506 54.840 -0.272 0.000 0.757 1047 L CB -0.210 41.426 42.059 -0.705 0.000 0.899 1047 L HN 0.123 nan 8.230 nan 0.000 0.434 1048 S N -1.225 114.591 115.700 0.195 0.000 2.593 1048 S HA 0.168 4.651 4.470 0.022 0.000 0.217 1048 S C 1.219 176.011 174.600 0.319 0.000 0.966 1048 S CA 0.205 58.632 58.200 0.377 0.000 0.914 1048 S CB 0.396 63.803 63.200 0.344 0.000 0.776 1048 S HN 0.372 nan 8.310 nan 0.000 0.523 1049 M N -1.176 118.503 119.600 0.132 0.000 2.906 1049 M HA -0.262 4.230 4.480 0.022 0.000 0.181 1049 M C 0.231 176.457 176.300 -0.122 0.000 0.645 1049 M CA 1.769 57.110 55.300 0.068 0.000 0.691 1049 M CB -0.537 32.212 32.600 0.248 0.000 2.494 1049 M HN 0.591 nan 8.290 nan 0.000 0.276 1050 R N -0.472 119.849 120.500 -0.299 0.000 2.753 1050 R HA 0.591 4.944 4.340 0.022 0.000 0.272 1050 R C -1.147 174.733 176.300 -0.701 0.000 1.034 1050 R CA -0.602 55.179 56.100 -0.531 0.000 0.869 1050 R CB 1.313 31.167 30.300 -0.743 0.000 1.264 1050 R HN 0.285 nan 8.270 nan 0.000 0.481 1051 C N 2.212 121.238 119.300 -0.456 0.000 2.627 1051 C HA 0.357 4.830 4.460 0.022 0.000 0.404 1051 C C 0.182 174.895 174.990 -0.462 0.000 1.340 1051 C CA -0.431 58.382 59.018 -0.341 0.000 1.758 1051 C CB -1.012 26.651 27.740 -0.129 0.000 2.501 1051 C HN 0.853 nan 8.230 nan 0.000 0.588 1052 W N 3.812 124.943 121.300 -0.281 0.000 3.353 1052 W HA 0.278 4.948 4.660 0.017 0.000 0.304 1052 W C 0.006 176.435 176.519 -0.149 0.000 1.273 1052 W CA -0.542 56.688 57.345 -0.191 0.000 1.773 1052 W CB -0.416 28.963 29.460 -0.134 0.000 1.095 1052 W HN 0.597 nan 8.180 nan 0.000 0.676 1053 Y N 1.912 122.298 120.300 0.142 0.000 2.323 1053 Y HA 0.258 4.818 4.550 0.017 0.000 0.331 1053 Y C 0.792 176.737 175.900 0.074 0.000 1.092 1053 Y CA -2.227 55.931 58.100 0.097 0.000 1.150 1053 Y CB 0.251 38.766 38.460 0.091 0.000 1.200 1053 Y HN -0.060 nan 8.280 nan 0.000 0.472 1054 D N 0.451 120.997 120.400 0.244 0.000 2.478 1054 D HA 0.159 4.811 4.640 0.022 0.000 0.269 1054 D C 0.785 177.159 176.300 0.123 0.000 1.232 1054 D CA -0.772 53.317 54.000 0.148 0.000 1.059 1054 D CB 0.577 41.449 40.800 0.120 0.000 1.104 1054 D HN 0.539 nan 8.370 nan 0.000 0.566 1055 K N -1.090 119.361 120.400 0.084 0.000 2.519 1055 K HA -0.117 4.216 4.320 0.022 0.000 0.196 1055 K C -0.028 176.604 176.600 0.054 0.000 1.041 1055 K CA 1.104 57.429 56.287 0.063 0.000 0.954 1055 K CB -0.158 32.369 32.500 0.045 0.000 0.774 1055 K HN 0.272 nan 8.250 nan 0.000 0.480 1056 D N 0.129 120.566 120.400 0.061 0.000 2.369 1056 D HA 0.078 4.731 4.640 0.022 0.000 0.211 1056 D C 0.770 177.093 176.300 0.039 0.000 1.077 1056 D CA 0.733 54.762 54.000 0.049 0.000 0.842 1056 D CB 0.996 41.828 40.800 0.055 0.000 0.947 1056 D HN 0.499 nan 8.370 nan 0.000 0.509 1057 G N 1.869 110.690 108.800 0.035 0.000 2.141 1057 G HA2 -0.281 3.692 3.960 0.022 0.000 0.242 1057 G HA3 -0.281 3.692 3.960 0.022 0.000 0.242 1057 G C 0.312 175.237 174.900 0.042 0.000 0.982 1057 G CA -0.324 44.737 45.100 -0.064 0.000 0.662 1057 G HN 0.238 nan 8.290 nan 0.000 0.527 1058 R N -0.311 120.280 120.500 0.151 0.000 2.486 1058 R HA 0.616 4.969 4.340 0.022 0.000 0.286 1058 R C 0.744 177.192 176.300 0.246 0.000 0.999 1058 R CA -0.859 55.367 56.100 0.210 0.000 0.993 1058 R CB 1.110 31.501 30.300 0.153 0.000 1.084 1058 R HN 0.210 nan 8.270 nan 0.000 0.487 1059 L N 3.655 124.976 121.223 0.163 0.000 2.490 1059 L HA 0.083 4.436 4.340 0.022 0.000 0.274 1059 L C 0.526 177.471 176.870 0.125 0.000 1.201 1059 L CA -0.005 54.846 54.840 0.019 0.000 0.869 1059 L CB 0.049 41.857 42.059 -0.420 0.000 1.123 1059 L HN 0.355 nan 8.230 nan 0.000 0.484 1060 L N 4.673 126.030 121.223 0.224 0.000 2.473 1060 L HA 0.043 4.396 4.340 0.022 0.000 0.268 1060 L C -1.213 175.796 176.870 0.232 0.000 1.215 1060 L CA -1.317 53.665 54.840 0.236 0.000 0.823 1060 L CB 0.022 42.255 42.059 0.290 0.000 1.099 1060 L HN 0.447 nan 8.230 nan 0.000 0.483 1061 P HA -0.189 nan 4.420 nan 0.000 0.218 1061 P C 0.954 178.357 177.300 0.171 0.000 1.148 1061 P CA 1.044 64.234 63.100 0.150 0.000 0.822 1061 P CB 0.055 31.823 31.700 0.114 0.000 0.784 1062 E N -0.846 119.488 120.200 0.223 0.000 2.478 1062 E HA -0.125 4.238 4.350 0.022 0.000 0.198 1062 E C 0.457 177.177 176.600 0.201 0.000 1.046 1062 E CA -0.046 56.493 56.400 0.231 0.000 0.870 1062 E CB -0.991 28.882 29.700 0.289 0.000 0.818 1062 E HN 0.251 nan 8.360 nan 0.000 0.527 1063 F N 3.719 123.675 119.950 0.010 0.000 2.590 1063 F HA -0.000 4.537 4.527 0.018 0.000 0.389 1063 F C 0.665 176.272 175.800 -0.321 0.000 1.049 1063 F CA -0.442 57.312 58.000 -0.409 0.000 1.199 1063 F CB 0.324 39.100 39.000 -0.373 0.000 1.058 1063 F HN -0.190 nan 8.300 nan 0.000 0.556 1064 N N 6.568 124.690 118.700 -0.963 0.000 2.406 1064 N HA -0.052 4.701 4.740 0.022 0.000 0.269 1064 N C 0.788 175.986 175.510 -0.520 0.000 1.210 1064 N CA 0.111 52.816 53.050 -0.574 0.000 0.966 1064 N CB 0.549 38.733 38.487 -0.505 0.000 1.293 1064 N HN 0.889 nan 8.380 nan 0.000 0.491 1065 M N 3.157 122.672 119.600 -0.141 0.000 2.394 1065 M HA -0.012 4.481 4.480 0.022 0.000 0.264 1065 M C 1.728 178.039 176.300 0.017 0.000 1.073 1065 M CA 0.941 56.269 55.300 0.046 0.000 1.111 1065 M CB 0.137 32.813 32.600 0.127 0.000 1.401 1065 M HN 0.646 nan 8.290 nan 0.000 0.448 1066 A N -0.328 122.472 122.820 -0.034 0.000 1.898 1066 A HA 0.147 4.480 4.320 0.022 0.000 0.214 1066 A C 1.329 178.901 177.584 -0.022 0.000 1.183 1066 A CA 1.611 53.645 52.037 -0.004 0.000 0.622 1066 A CB -0.673 18.322 19.000 -0.009 0.000 0.824 1066 A HN 0.465 nan 8.150 nan 0.000 0.444 1067 E N 0.707 120.851 120.200 -0.094 0.000 3.108 1067 E HA 0.537 4.900 4.350 0.022 0.000 0.228 1067 E C -3.013 173.466 176.600 -0.202 0.000 1.176 1067 E CA -2.018 54.325 56.400 -0.094 0.000 0.881 1067 E CB -0.175 29.481 29.700 -0.072 0.000 1.354 1067 E HN 0.357 nan 8.360 nan 0.000 0.400 1068 P HA 0.147 nan 4.420 nan 0.000 0.265 1068 P C -2.112 175.045 177.300 -0.239 0.000 1.193 1068 P CA -0.543 62.351 63.100 -0.343 0.000 0.765 1068 P CB 0.692 32.380 31.700 -0.020 0.000 0.823 1069 P HA 0.231 nan 4.420 nan 0.000 0.279 1069 P C -0.623 176.705 177.300 0.047 0.000 1.276 1069 P CA -0.416 62.627 63.100 -0.094 0.000 0.801 1069 P CB 0.927 32.579 31.700 -0.080 0.000 1.127 1070 L N 0.569 121.887 121.223 0.159 0.000 2.397 1070 L HA 0.355 4.708 4.340 0.022 0.000 0.271 1070 L C 0.663 177.667 176.870 0.223 0.000 1.148 1070 L CA -0.414 54.533 54.840 0.178 0.000 0.825 1070 L CB 0.033 42.280 42.059 0.313 0.000 1.117 1070 L HN 0.224 nan 8.230 nan 0.000 0.456 1071 I N 2.574 123.191 120.570 0.077 0.000 2.378 1071 I HA 0.281 4.464 4.170 0.022 0.000 0.291 1071 I C -0.858 175.267 176.117 0.014 0.000 0.992 1071 I CA -0.224 61.163 61.300 0.144 0.000 1.154 1071 I CB 1.439 39.496 38.000 0.095 0.000 1.315 1071 I HN 0.359 nan 8.210 nan 0.000 0.448 1072 F N 5.019 125.094 119.950 0.209 0.000 2.325 1072 F HA 0.348 4.886 4.527 0.020 0.000 0.369 1072 F C 0.714 176.606 175.800 0.153 0.000 1.095 1072 F CA -0.598 57.523 58.000 0.201 0.000 1.082 1072 F CB 0.807 39.892 39.000 0.142 0.000 1.289 1072 F HN 0.413 nan 8.300 nan 0.000 0.462 1073 E N 1.489 121.841 120.200 0.253 0.000 2.345 1073 E HA 0.228 4.591 4.350 0.022 0.000 0.259 1073 E C -0.356 176.367 176.600 0.206 0.000 1.117 1073 E CA -0.643 55.894 56.400 0.229 0.000 0.913 1073 E CB 1.083 30.891 29.700 0.181 0.000 1.057 1073 E HN 0.503 nan 8.360 nan 0.000 0.432 1074 C N 2.024 121.431 119.300 0.178 0.000 2.700 1074 C HA 0.107 4.580 4.460 0.022 0.000 0.397 1074 C C 0.665 175.734 174.990 0.133 0.000 1.301 1074 C CA -0.287 58.822 59.018 0.150 0.000 2.219 1074 C CB -0.886 26.937 27.740 0.137 0.000 2.699 1074 C HN 0.806 nan 8.230 nan 0.000 0.669 1075 N N -0.335 118.430 118.700 0.108 0.000 3.229 1075 N HA 0.317 5.070 4.740 0.022 0.000 0.315 1075 N C 0.463 175.999 175.510 0.045 0.000 1.520 1075 N CA -0.699 52.408 53.050 0.095 0.000 0.769 1075 N CB 0.150 38.663 38.487 0.042 0.000 1.766 1075 N HN 0.744 nan 8.380 nan 0.000 0.618 1076 H N -2.193 116.889 119.070 0.019 0.000 2.561 1076 H HA 0.243 4.811 4.556 0.021 0.000 0.278 1076 H C 0.854 176.143 175.328 -0.064 0.000 1.014 1076 H CA 1.006 57.040 56.048 -0.024 0.000 1.211 1076 H CB -0.392 29.354 29.762 -0.027 0.000 1.365 1076 H HN 0.636 nan 8.280 nan 0.000 0.594 1077 A N 1.063 123.656 122.820 -0.378 0.000 2.044 1077 A HA 0.117 4.450 4.320 0.022 0.000 0.213 1077 A C 1.358 178.735 177.584 -0.344 0.000 1.169 1077 A CA 0.003 51.793 52.037 -0.411 0.000 0.724 1077 A CB -0.310 18.421 19.000 -0.449 0.000 0.840 1077 A HN 0.433 nan 8.150 nan 0.000 0.463 1078 C N 1.005 120.259 119.300 -0.078 0.000 2.703 1078 C HA 0.286 4.758 4.460 0.022 0.000 0.411 1078 C C 2.149 177.143 174.990 0.008 0.000 1.290 1078 C CA 0.517 59.578 59.018 0.072 0.000 2.054 1078 C CB 0.535 28.345 27.740 0.116 0.000 2.732 1078 C HN 0.653 nan 8.230 nan 0.000 0.650 1079 S N -0.387 115.352 115.700 0.065 0.000 2.556 1079 S HA 0.054 4.537 4.470 0.022 0.000 0.216 1079 S C 0.601 175.241 174.600 0.066 0.000 0.970 1079 S CA -0.109 58.111 58.200 0.033 0.000 0.912 1079 S CB -0.819 62.418 63.200 0.062 0.000 0.790 1079 S HN 0.925 nan 8.310 nan 0.000 0.504 1080 C N -0.330 119.033 119.300 0.106 0.000 2.553 1080 C HA 0.705 5.178 4.460 0.022 0.000 0.345 1080 C C 0.494 175.590 174.990 0.177 0.000 1.369 1080 C CA -1.524 57.607 59.018 0.188 0.000 2.447 1080 C CB -1.062 26.783 27.740 0.175 0.000 2.358 1080 C HN 0.548 nan 8.230 nan 0.000 0.676 1081 W N -0.073 121.248 121.300 0.036 0.000 2.215 1081 W HA 0.529 5.203 4.660 0.023 0.000 0.342 1081 W C 1.728 178.269 176.519 0.037 0.000 1.237 1081 W CA -0.262 57.102 57.345 0.032 0.000 1.283 1081 W CB 0.307 29.783 29.460 0.027 0.000 1.131 1081 W HN 0.737 nan 8.180 nan 0.000 0.606 1082 R N 2.073 122.692 120.500 0.198 0.000 2.293 1082 R HA -0.149 4.204 4.340 0.022 0.000 0.219 1082 R C 0.992 177.385 176.300 0.156 0.000 1.091 1082 R CA 1.627 57.806 56.100 0.132 0.000 1.004 1082 R CB -0.717 29.630 30.300 0.077 0.000 0.865 1082 R HN 0.510 nan 8.270 nan 0.000 0.469 1083 N N -0.539 118.292 118.700 0.219 0.000 2.275 1083 N HA -0.001 4.752 4.740 0.022 0.000 0.236 1083 N C 0.047 175.634 175.510 0.128 0.000 1.154 1083 N CA 0.085 53.224 53.050 0.149 0.000 0.866 1083 N CB -1.019 37.550 38.487 0.137 0.000 1.093 1083 N HN 0.272 nan 8.380 nan 0.000 0.515 1084 C N -0.093 119.299 119.300 0.153 0.000 2.705 1084 C HA 0.313 4.786 4.460 0.022 0.000 0.348 1084 C C 2.149 177.204 174.990 0.108 0.000 1.386 1084 C CA -0.708 58.387 59.018 0.129 0.000 2.361 1084 C CB 0.715 28.543 27.740 0.146 0.000 2.486 1084 C HN 0.555 nan 8.230 nan 0.000 0.728 1085 R N 0.937 121.501 120.500 0.108 0.000 2.120 1085 R HA -0.124 4.229 4.340 0.022 0.000 0.234 1085 R C 0.948 177.371 176.300 0.205 0.000 1.123 1085 R CA 1.900 58.077 56.100 0.127 0.000 0.975 1085 R CB -0.476 29.896 30.300 0.120 0.000 0.866 1085 R HN 0.856 nan 8.270 nan 0.000 0.446 1086 N N 1.068 119.898 118.700 0.216 0.000 2.843 1086 N HA 0.034 4.787 4.740 0.022 0.000 0.284 1086 N C -1.238 174.433 175.510 0.269 0.000 1.274 1086 N CA 0.042 53.282 53.050 0.318 0.000 1.045 1086 N CB 0.047 38.664 38.487 0.217 0.000 1.370 1086 N HN 0.138 nan 8.380 nan 0.000 0.525 1087 R N -0.225 120.366 120.500 0.153 0.000 2.631 1087 R HA 0.316 4.669 4.340 0.022 0.000 0.289 1087 R C -0.497 175.733 176.300 -0.115 0.000 1.303 1087 R CA -0.391 55.739 56.100 0.050 0.000 0.989 1087 R CB 1.331 31.666 30.300 0.059 0.000 1.208 1087 R HN -0.008 nan 8.270 nan 0.000 0.461 1088 V N 0.990 120.762 119.914 -0.236 0.000 3.658 1088 V HA -0.013 4.120 4.120 0.022 0.000 0.197 1088 V C 1.655 177.513 176.094 -0.394 0.000 1.295 1088 V CA 0.184 62.258 62.300 -0.376 0.000 1.298 1088 V CB 0.266 31.632 31.823 -0.762 0.000 1.347 1088 V HN 0.435 nan 8.190 nan 0.000 0.548 1089 V N 2.293 121.878 119.914 -0.548 0.000 2.380 1089 V HA -0.318 3.815 4.120 0.022 0.000 0.251 1089 V C 2.541 178.358 176.094 -0.461 0.000 1.063 1089 V CA 2.630 64.357 62.300 -0.955 0.000 1.055 1089 V CB -1.074 30.324 31.823 -0.709 0.000 0.657 1089 V HN 0.856 nan 8.190 nan 0.000 0.455 1090 Q N -0.086 119.581 119.800 -0.222 0.000 2.488 1090 Q HA -0.114 4.239 4.340 0.022 0.000 0.211 1090 Q C 1.215 177.184 176.000 -0.050 0.000 0.967 1090 Q CA 1.178 56.923 55.803 -0.097 0.000 0.926 1090 Q CB -0.378 28.340 28.738 -0.033 0.000 0.992 1090 Q HN 0.577 nan 8.270 nan 0.000 0.506 1091 N N 0.743 119.405 118.700 -0.062 0.000 2.336 1091 N HA 0.140 4.893 4.740 0.022 0.000 0.189 1091 N C 0.559 176.107 175.510 0.062 0.000 1.113 1091 N CA 0.999 54.051 53.050 0.004 0.000 0.858 1091 N CB 0.955 39.442 38.487 -0.000 0.000 0.970 1091 N HN 0.457 nan 8.380 nan 0.000 0.471 1092 G N 1.042 109.907 108.800 0.109 0.000 2.693 1092 G HA2 -0.280 3.693 3.960 0.022 0.000 0.226 1092 G HA3 -0.280 3.693 3.960 0.022 0.000 0.226 1092 G C -0.565 174.497 174.900 0.271 0.000 1.354 1092 G CA -0.593 44.629 45.100 0.203 0.000 0.873 1092 G HN 0.266 nan 8.290 nan 0.000 0.562 1093 L N 0.546 121.859 121.223 0.151 0.000 2.499 1093 L HA 0.532 4.885 4.340 0.022 0.000 0.273 1093 L C 1.609 178.496 176.870 0.028 0.000 1.195 1093 L CA 0.650 55.512 54.840 0.036 0.000 0.882 1093 L CB 0.618 42.691 42.059 0.024 0.000 1.133 1093 L HN 0.629 nan 8.230 nan 0.000 0.483 1094 R N 3.568 124.059 120.500 -0.015 0.000 2.521 1094 R HA 0.426 4.779 4.340 0.022 0.000 0.289 1094 R C -0.346 175.941 176.300 -0.022 0.000 0.936 1094 R CA 0.317 56.418 56.100 0.001 0.000 1.089 1094 R CB 0.203 30.520 30.300 0.027 0.000 1.348 1094 R HN 0.632 nan 8.270 nan 0.000 0.536 1095 A N 1.324 124.111 122.820 -0.055 0.000 2.320 1095 A HA 0.637 4.970 4.320 0.022 0.000 0.334 1095 A C -0.350 177.215 177.584 -0.030 0.000 1.147 1095 A CA -0.570 51.439 52.037 -0.047 0.000 0.820 1095 A CB 0.890 19.845 19.000 -0.075 0.000 1.218 1095 A HN 0.050 nan 8.150 nan 0.000 0.482 1096 R N 1.507 121.996 120.500 -0.018 0.000 2.220 1096 R HA 0.453 4.806 4.340 0.022 0.000 0.340 1096 R C -0.799 175.499 176.300 -0.003 0.000 1.076 1096 R CA 0.063 56.158 56.100 -0.008 0.000 0.920 1096 R CB 0.215 30.511 30.300 -0.007 0.000 1.062 1096 R HN 0.609 nan 8.270 nan 0.000 0.469 1097 L N 1.561 122.788 121.223 0.007 0.000 2.335 1097 L HA 0.543 4.896 4.340 0.022 0.000 0.268 1097 L C -0.100 176.796 176.870 0.044 0.000 1.016 1097 L CA -1.000 53.856 54.840 0.027 0.000 0.805 1097 L CB 1.585 43.664 42.059 0.034 0.000 1.311 1097 L HN 0.500 nan 8.230 nan 0.000 0.456 1098 Q N 1.217 121.064 119.800 0.078 0.000 2.320 1098 Q HA 0.382 4.735 4.340 0.022 0.000 0.272 1098 Q C -1.980 174.123 176.000 0.171 0.000 1.023 1098 Q CA -0.774 55.087 55.803 0.096 0.000 0.855 1098 Q CB 2.957 31.741 28.738 0.077 0.000 1.367 1098 Q HN 0.472 nan 8.270 nan 0.000 0.406 1099 L N 4.999 126.293 121.223 0.117 0.000 2.312 1099 L HA 0.559 4.912 4.340 0.022 0.000 0.281 1099 L C -1.495 175.524 176.870 0.248 0.000 1.070 1099 L CA 0.009 54.895 54.840 0.078 0.000 0.805 1099 L CB 0.635 42.587 42.059 -0.179 0.000 1.174 1099 L HN 0.614 nan 8.230 nan 0.000 0.434 1100 Y N 2.308 122.718 120.300 0.184 0.000 2.571 1100 Y HA 0.710 5.273 4.550 0.021 0.000 0.341 1100 Y C -0.798 175.229 175.900 0.212 0.000 1.076 1100 Y CA -1.560 56.672 58.100 0.220 0.000 1.029 1100 Y CB 0.836 39.348 38.460 0.087 0.000 1.308 1100 Y HN 0.634 nan 8.280 nan 0.000 0.461 1101 R N 2.164 122.651 120.500 -0.022 0.000 2.347 1101 R HA 0.399 4.752 4.340 0.022 0.000 0.304 1101 R C -0.300 175.839 176.300 -0.269 0.000 1.072 1101 R CA 0.265 56.007 56.100 -0.597 0.000 0.980 1101 R CB 0.457 30.353 30.300 -0.674 0.000 0.986 1101 R HN 0.946 nan 8.270 nan 0.000 0.448 1102 T N 0.662 114.982 114.554 -0.391 0.000 2.902 1102 T HA 0.344 4.707 4.350 0.022 0.000 0.280 1102 T C 1.546 176.178 174.700 -0.115 0.000 0.992 1102 T CA -0.079 61.933 62.100 -0.147 0.000 1.015 1102 T CB 1.422 70.180 68.868 -0.183 0.000 1.044 1102 T HN 0.678 nan 8.240 nan 0.000 0.520 1103 R N 0.821 121.305 120.500 -0.027 0.000 2.117 1103 R HA -0.114 4.239 4.340 0.022 0.000 0.243 1103 R C 1.696 177.952 176.300 -0.074 0.000 1.143 1103 R CA 2.289 58.364 56.100 -0.042 0.000 0.968 1103 R CB -1.968 28.325 30.300 -0.011 0.000 0.863 1103 R HN 0.882 nan 8.270 nan 0.000 0.444 1104 D N -0.393 119.957 120.400 -0.083 0.000 2.390 1104 D HA 0.044 4.697 4.640 0.022 0.000 0.235 1104 D C 0.177 176.396 176.300 -0.135 0.000 1.040 1104 D CA 0.461 54.405 54.000 -0.094 0.000 0.923 1104 D CB -0.351 40.397 40.800 -0.087 0.000 0.886 1104 D HN 0.500 nan 8.370 nan 0.000 0.532 1105 M N -1.073 118.421 119.600 -0.177 0.000 2.249 1105 M HA -0.186 4.307 4.480 0.022 0.000 0.198 1105 M C 0.500 176.615 176.300 -0.308 0.000 0.394 1105 M CA 0.498 55.652 55.300 -0.244 0.000 0.427 1105 M CB -1.699 30.802 32.600 -0.165 0.000 1.307 1105 M HN 0.179 nan 8.290 nan 0.000 0.924 1106 G N -0.861 107.721 108.800 -0.364 0.000 3.015 1106 G HA2 0.748 4.721 3.960 0.022 0.000 0.281 1106 G HA3 0.748 4.721 3.960 0.022 0.000 0.281 1106 G C -1.798 172.793 174.900 -0.515 0.000 1.386 1106 G CA -0.779 44.123 45.100 -0.331 0.000 0.959 1106 G HN 0.370 nan 8.290 nan 0.000 0.522 1107 W N -1.134 120.097 121.300 -0.114 0.000 2.639 1107 W HA 0.692 5.365 4.660 0.021 0.000 0.347 1107 W C 0.394 176.761 176.519 -0.252 0.000 1.067 1107 W CA -0.206 56.997 57.345 -0.236 0.000 1.218 1107 W CB 2.595 31.909 29.460 -0.244 0.000 1.393 1107 W HN 0.813 nan 8.180 nan 0.000 0.557 1108 G N -0.019 108.632 108.800 -0.248 0.000 2.682 1108 G HA2 0.663 4.636 3.960 0.022 0.000 0.290 1108 G HA3 0.663 4.636 3.960 0.022 0.000 0.290 1108 G C -2.184 172.629 174.900 -0.145 0.000 1.425 1108 G CA -0.823 44.135 45.100 -0.237 0.000 0.807 1108 G HN 0.297 nan 8.290 nan 0.000 0.482 1109 V N 0.249 120.246 119.914 0.138 0.000 2.604 1109 V HA 0.768 4.901 4.120 0.022 0.000 0.305 1109 V C 0.042 176.344 176.094 0.347 0.000 1.043 1109 V CA -0.808 61.644 62.300 0.254 0.000 0.888 1109 V CB 1.563 33.499 31.823 0.187 0.000 0.995 1109 V HN 1.086 nan 8.190 nan 0.000 0.429 1110 R N 2.035 122.729 120.500 0.322 0.000 2.867 1110 R HA 0.815 5.168 4.340 0.022 0.000 0.268 1110 R C -0.516 175.823 176.300 0.064 0.000 1.014 1110 R CA -0.507 55.686 56.100 0.155 0.000 0.946 1110 R CB 1.823 32.105 30.300 -0.031 0.000 1.208 1110 R HN 0.546 nan 8.270 nan 0.000 0.477 1111 S N 0.434 116.146 115.700 0.019 0.000 2.610 1111 S HA 0.342 4.825 4.470 0.022 0.000 0.273 1111 S C 0.414 175.004 174.600 -0.016 0.000 1.274 1111 S CA -0.903 57.297 58.200 0.001 0.000 1.023 1111 S CB 0.614 63.810 63.200 -0.007 0.000 0.962 1111 S HN 0.638 nan 8.310 nan 0.000 0.523 1112 L N 2.065 123.280 121.223 -0.014 0.000 2.693 1112 L HA 0.374 4.727 4.340 0.022 0.000 0.235 1112 L C 1.024 177.883 176.870 -0.018 0.000 1.127 1112 L CA -0.093 54.735 54.840 -0.020 0.000 0.914 1112 L CB -0.402 41.650 42.059 -0.013 0.000 1.193 1112 L HN 0.796 nan 8.230 nan 0.000 0.502 1113 Q N -0.568 119.223 119.800 -0.014 0.000 2.626 1113 Q HA 0.425 4.777 4.340 0.022 0.000 0.300 1113 Q C -1.379 174.616 176.000 -0.009 0.000 0.988 1113 Q CA -0.840 54.957 55.803 -0.011 0.000 0.761 1113 Q CB 0.964 29.698 28.738 -0.007 0.000 1.494 1113 Q HN 0.033 nan 8.270 nan 0.000 0.439 1114 D N 0.718 121.116 120.400 -0.004 0.000 2.350 1114 D HA 0.457 5.110 4.640 0.022 0.000 0.249 1114 D C -0.397 175.906 176.300 0.004 0.000 1.119 1114 D CA 0.208 54.208 54.000 0.000 0.000 0.886 1114 D CB 1.019 41.822 40.800 0.004 0.000 1.195 1114 D HN 0.534 nan 8.370 nan 0.000 0.437 1115 I N 3.725 124.299 120.570 0.007 0.000 2.382 1115 I HA 0.204 4.387 4.170 0.022 0.000 0.285 1115 I C -2.295 173.839 176.117 0.028 0.000 1.007 1115 I CA -2.145 59.163 61.300 0.013 0.000 1.142 1115 I CB 1.959 39.962 38.000 0.004 0.000 1.289 1115 I HN -0.053 nan 8.210 nan 0.000 0.453 1116 P HA 0.125 nan 4.420 nan 0.000 0.270 1116 P C -2.486 174.856 177.300 0.070 0.000 1.223 1116 P CA -0.916 62.214 63.100 0.051 0.000 0.785 1116 P CB -0.098 31.635 31.700 0.054 0.000 0.923 1117 P HA 0.073 nan 4.420 nan 0.000 0.269 1117 P C 0.774 178.146 177.300 0.120 0.000 1.215 1117 P CA 0.991 64.147 63.100 0.092 0.000 0.780 1117 P CB 0.143 31.892 31.700 0.081 0.000 0.898 1118 G N 0.750 109.640 108.800 0.150 0.000 2.153 1118 G HA2 -0.216 3.757 3.960 0.022 0.000 0.252 1118 G HA3 -0.216 3.757 3.960 0.022 0.000 0.252 1118 G C 0.148 175.248 174.900 0.332 0.000 0.994 1118 G CA 0.158 45.364 45.100 0.178 0.000 0.698 1118 G HN 0.591 nan 8.290 nan 0.000 0.521 1119 T N 0.846 115.572 114.554 0.286 0.000 2.845 1119 T HA 0.467 4.830 4.350 0.022 0.000 0.288 1119 T C 0.007 174.810 174.700 0.172 0.000 0.980 1119 T CA -0.342 61.902 62.100 0.239 0.000 1.071 1119 T CB 1.314 70.243 68.868 0.102 0.000 0.941 1119 T HN 0.528 nan 8.240 nan 0.000 0.487 1120 F N 4.537 124.392 119.950 -0.158 0.000 2.541 1120 F HA 0.284 4.822 4.527 0.019 0.000 0.378 1120 F C 0.668 176.278 175.800 -0.317 0.000 1.068 1120 F CA -0.386 57.186 58.000 -0.713 0.000 1.199 1120 F CB 0.165 38.773 39.000 -0.654 0.000 1.091 1120 F HN 0.323 nan 8.300 nan 0.000 0.555 1121 V N 4.857 124.247 119.914 -0.872 0.000 2.599 1121 V HA 0.076 4.209 4.120 0.022 0.000 0.237 1121 V C 0.544 176.106 176.094 -0.887 0.000 1.081 1121 V CA 1.222 63.137 62.300 -0.643 0.000 1.107 1121 V CB 0.120 31.784 31.823 -0.265 0.000 0.808 1121 V HN 1.008 nan 8.190 nan 0.000 0.486 1122 C N -1.585 117.208 119.300 -0.845 0.000 3.275 1122 C HA 0.662 5.135 4.460 0.022 0.000 0.340 1122 C C -0.762 174.204 174.990 -0.040 0.000 1.366 1122 C CA -1.129 57.597 59.018 -0.487 0.000 1.227 1122 C CB 1.327 28.985 27.740 -0.136 0.000 1.512 1122 C HN 0.487 nan 8.230 nan 0.000 0.461 1123 E N -0.208 120.059 120.200 0.112 0.000 2.214 1123 E HA 0.423 4.786 4.350 0.022 0.000 0.274 1123 E C -1.735 174.889 176.600 0.041 0.000 0.977 1123 E CA -0.496 55.961 56.400 0.095 0.000 0.827 1123 E CB 1.328 31.088 29.700 0.101 0.000 1.130 1123 E HN 0.729 nan 8.360 nan 0.000 0.394 1124 Y N 4.258 124.422 120.300 -0.226 0.000 2.556 1124 Y HA 0.260 4.822 4.550 0.021 0.000 0.352 1124 Y C -1.017 174.778 175.900 -0.175 0.000 1.006 1124 Y CA -0.275 57.723 58.100 -0.170 0.000 1.277 1124 Y CB 0.302 38.481 38.460 -0.468 0.000 1.136 1124 Y HN 0.182 nan 8.280 nan 0.000 0.523 1125 V N 5.584 125.314 119.914 -0.308 0.000 2.612 1125 V HA 0.896 5.029 4.120 0.022 0.000 0.301 1125 V C 0.421 176.365 176.094 -0.250 0.000 1.046 1125 V CA 0.215 62.386 62.300 -0.216 0.000 0.946 1125 V CB 1.185 32.894 31.823 -0.191 0.000 1.003 1125 V HN 0.943 nan 8.190 nan 0.000 0.459 1126 G N 2.549 111.289 108.800 -0.101 0.000 2.393 1126 G HA2 0.303 4.276 3.960 0.022 0.000 0.264 1126 G HA3 0.303 4.276 3.960 0.022 0.000 0.264 1126 G C -1.304 173.618 174.900 0.036 0.000 1.221 1126 G CA -0.546 44.536 45.100 -0.029 0.000 0.912 1126 G HN 0.616 nan 8.290 nan 0.000 0.483 1127 E N 0.172 120.444 120.200 0.119 0.000 2.194 1127 E HA 0.420 4.783 4.350 0.022 0.000 0.284 1127 E C -0.842 175.832 176.600 0.123 0.000 1.035 1127 E CA -0.660 55.803 56.400 0.105 0.000 0.836 1127 E CB 1.048 30.892 29.700 0.239 0.000 1.070 1127 E HN 0.334 nan 8.360 nan 0.000 0.401 1128 L N 7.682 128.949 121.223 0.073 0.000 2.315 1128 L HA 0.339 4.692 4.340 0.022 0.000 0.283 1128 L C -0.544 176.434 176.870 0.181 0.000 1.089 1128 L CA 0.074 54.992 54.840 0.130 0.000 0.833 1128 L CB 0.274 42.352 42.059 0.031 0.000 1.170 1128 L HN 0.487 nan 8.230 nan 0.000 0.442 1129 I N 1.298 122.031 120.570 0.273 0.000 2.934 1129 I HA 0.689 4.872 4.170 0.022 0.000 0.306 1129 I C -0.013 176.312 176.117 0.347 0.000 1.110 1129 I CA -0.777 60.687 61.300 0.273 0.000 1.019 1129 I CB 2.152 40.267 38.000 0.192 0.000 1.227 1129 I HN 0.597 nan 8.210 nan 0.000 0.434 1130 S N 1.286 117.130 115.700 0.239 0.000 2.600 1130 S HA 0.075 4.557 4.470 0.022 0.000 0.265 1130 S C 0.663 175.199 174.600 -0.107 0.000 1.325 1130 S CA 0.296 58.450 58.200 -0.078 0.000 1.002 1130 S CB 1.358 64.509 63.200 -0.082 0.000 0.921 1130 S HN 0.862 nan 8.310 nan 0.000 0.554 1131 D N 1.220 121.469 120.400 -0.252 0.000 2.104 1131 D HA -0.127 4.526 4.640 0.022 0.000 0.194 1131 D C 1.951 178.213 176.300 -0.064 0.000 0.994 1131 D CA 2.055 55.977 54.000 -0.130 0.000 0.830 1131 D CB -0.587 40.115 40.800 -0.162 0.000 0.959 1131 D HN 0.543 nan 8.370 nan 0.000 0.452 1132 S N -0.315 115.342 115.700 -0.071 0.000 2.383 1132 S HA -0.197 4.286 4.470 0.022 0.000 0.229 1132 S C 1.729 176.330 174.600 0.001 0.000 1.030 1132 S CA 1.366 59.548 58.200 -0.030 0.000 1.002 1132 S CB -0.340 62.843 63.200 -0.027 0.000 0.829 1132 S HN 0.356 nan 8.310 nan 0.000 0.467 1133 E N 2.014 122.224 120.200 0.016 0.000 2.072 1133 E HA 0.026 4.389 4.350 0.022 0.000 0.191 1133 E C 1.978 178.615 176.600 0.062 0.000 0.985 1133 E CA 1.301 57.730 56.400 0.048 0.000 0.801 1133 E CB -0.567 29.177 29.700 0.074 0.000 0.750 1133 E HN 0.372 nan 8.360 nan 0.000 0.452 1134 A N 0.548 123.404 122.820 0.059 0.000 1.972 1134 A HA -0.173 4.160 4.320 0.022 0.000 0.219 1134 A C 2.005 179.615 177.584 0.044 0.000 1.169 1134 A CA 1.804 53.882 52.037 0.069 0.000 0.635 1134 A CB -0.788 18.250 19.000 0.063 0.000 0.810 1134 A HN 0.371 nan 8.150 nan 0.000 0.446 1135 D N -0.489 119.924 120.400 0.022 0.000 2.350 1135 D HA -0.072 4.581 4.640 0.022 0.000 0.216 1135 D C 1.323 177.633 176.300 0.017 0.000 0.968 1135 D CA 1.394 55.400 54.000 0.009 0.000 0.894 1135 D CB 0.031 40.828 40.800 -0.005 0.000 0.909 1135 D HN 0.399 nan 8.370 nan 0.000 0.520 1136 V N -2.775 117.158 119.914 0.032 0.000 3.276 1136 V HA 0.426 4.559 4.120 0.022 0.000 0.319 1136 V C 0.283 176.410 176.094 0.055 0.000 1.427 1136 V CA -0.646 61.675 62.300 0.035 0.000 1.102 1136 V CB -0.253 31.589 31.823 0.031 0.000 1.020 1136 V HN -0.116 nan 8.190 nan 0.000 0.456 1137 R N 0.765 121.309 120.500 0.072 0.000 2.254 1137 R HA 0.578 4.931 4.340 0.022 0.000 0.318 1137 R C 1.491 177.841 176.300 0.084 0.000 1.031 1137 R CA 0.550 56.714 56.100 0.107 0.000 0.905 1137 R CB 1.563 31.952 30.300 0.148 0.000 1.050 1137 R HN 0.535 nan 8.270 nan 0.000 0.456 1138 E N 2.865 123.120 120.200 0.092 0.000 2.017 1138 E HA -0.187 4.175 4.350 0.022 0.000 0.193 1138 E C 0.612 177.245 176.600 0.055 0.000 0.997 1138 E CA 1.337 57.776 56.400 0.065 0.000 0.804 1138 E CB -0.180 29.564 29.700 0.073 0.000 0.757 1138 E HN 0.642 nan 8.360 nan 0.000 0.448 1139 E N 1.665 121.911 120.200 0.076 0.000 2.166 1139 E HA 0.150 4.512 4.350 0.022 0.000 0.279 1139 E C -0.353 176.284 176.600 0.063 0.000 1.095 1139 E CA 0.375 56.810 56.400 0.059 0.000 0.888 1139 E CB 0.889 30.618 29.700 0.048 0.000 1.041 1139 E HN 0.489 nan 8.360 nan 0.000 0.414 1140 D N 1.984 122.398 120.400 0.024 0.000 2.469 1140 D HA 0.039 4.692 4.640 0.022 0.000 0.215 1140 D C 0.374 176.668 176.300 -0.010 0.000 1.154 1140 D CA -0.087 53.923 54.000 0.016 0.000 0.832 1140 D CB 0.074 40.859 40.800 -0.024 0.000 1.008 1140 D HN 0.257 nan 8.370 nan 0.000 0.506 1141 S N -0.299 115.369 115.700 -0.052 0.000 2.481 1141 S HA -0.050 4.432 4.470 0.022 0.000 0.231 1141 S C 0.473 174.895 174.600 -0.296 0.000 0.996 1141 S CA 0.358 58.475 58.200 -0.137 0.000 0.942 1141 S CB -0.332 62.719 63.200 -0.248 0.000 0.768 1141 S HN 0.364 nan 8.310 nan 0.000 0.520 1142 Y N 0.790 121.112 120.300 0.037 0.000 2.555 1142 Y HA 0.427 4.989 4.550 0.021 0.000 0.259 1142 Y C 0.391 176.391 175.900 0.167 0.000 1.179 1142 Y CA -0.515 57.626 58.100 0.068 0.000 1.230 1142 Y CB -0.106 38.329 38.460 -0.041 0.000 1.146 1142 Y HN 0.091 nan 8.280 nan 0.000 0.526 1143 L N 0.118 121.457 121.223 0.193 0.000 2.395 1143 L HA 0.245 4.598 4.340 0.022 0.000 0.269 1143 L C -0.891 176.047 176.870 0.113 0.000 1.133 1143 L CA -0.245 54.703 54.840 0.180 0.000 0.812 1143 L CB 0.877 42.995 42.059 0.099 0.000 1.125 1143 L HN 0.065 nan 8.230 nan 0.000 0.452 1144 F N 1.394 121.324 119.950 -0.033 0.000 2.579 1144 F HA 0.307 4.847 4.527 0.021 0.000 0.325 1144 F C -0.588 175.172 175.800 -0.066 0.000 1.162 1144 F CA -0.963 56.923 58.000 -0.191 0.000 0.946 1144 F CB 1.297 39.955 39.000 -0.571 0.000 1.211 1144 F HN 0.399 nan 8.300 nan 0.000 0.447 1145 D N 7.179 127.487 120.400 -0.153 0.000 2.348 1145 D HA 0.181 4.834 4.640 0.022 0.000 0.253 1145 D C 1.088 177.483 176.300 0.158 0.000 1.161 1145 D CA 0.094 54.097 54.000 0.005 0.000 0.876 1145 D CB 2.018 42.766 40.800 -0.088 0.000 1.160 1145 D HN 0.638 nan 8.370 nan 0.000 0.459 1146 L N 0.817 122.166 121.223 0.210 0.000 2.270 1146 L HA 0.064 4.417 4.340 0.022 0.000 0.210 1146 L C 0.913 177.866 176.870 0.138 0.000 1.104 1146 L CA 0.788 55.756 54.840 0.212 0.000 0.804 1146 L CB 0.189 42.371 42.059 0.204 0.000 0.937 1146 L HN 0.320 nan 8.230 nan 0.000 0.450 1147 D N -1.322 119.137 120.400 0.098 0.000 2.947 1147 D HA 0.202 4.854 4.640 0.022 0.000 0.224 1147 D C -0.198 176.123 176.300 0.034 0.000 1.230 1147 D CA 0.264 54.305 54.000 0.069 0.000 0.871 1147 D CB 1.712 42.555 40.800 0.070 0.000 1.671 1147 D HN -0.083 nan 8.370 nan 0.000 0.507 1148 N N 1.309 120.024 118.700 0.025 0.000 2.205 1148 N HA 0.221 4.974 4.740 0.022 0.000 0.201 1148 N C 0.811 176.327 175.510 0.009 0.000 1.128 1148 N CA 0.483 53.538 53.050 0.008 0.000 0.867 1148 N CB 0.120 38.610 38.487 0.005 0.000 0.996 1148 N HN 0.654 nan 8.380 nan 0.000 0.503 1153 V N 0.133 119.926 119.914 -0.201 0.000 2.994 1153 V HA 0.775 4.908 4.120 0.022 0.000 0.318 1153 V C -0.855 175.002 176.094 -0.396 0.000 1.085 1153 V CA -0.438 61.785 62.300 -0.130 0.000 0.998 1153 V CB 1.271 33.066 31.823 -0.047 0.000 1.063 1153 V HN 0.423 nan 8.190 nan 0.000 0.447 1154 Y N -0.389 119.905 120.300 -0.010 0.000 2.633 1154 Y HA 0.837 5.399 4.550 0.021 0.000 0.339 1154 Y C 0.160 176.125 175.900 0.108 0.000 1.045 1154 Y CA -0.558 57.583 58.100 0.069 0.000 1.098 1154 Y CB 2.220 40.751 38.460 0.118 0.000 1.296 1154 Y HN 0.935 nan 8.280 nan 0.000 0.494 1155 C N 1.171 120.648 119.300 0.296 0.000 3.080 1155 C HA 0.653 5.126 4.460 0.022 0.000 0.307 1155 C C -0.753 174.403 174.990 0.277 0.000 1.311 1155 C CA -1.070 58.095 59.018 0.245 0.000 1.533 1155 C CB 1.725 29.565 27.740 0.167 0.000 1.970 1155 C HN 0.558 nan 8.230 nan 0.000 0.467 1156 I N 2.057 122.798 120.570 0.285 0.000 2.389 1156 I HA 0.292 4.475 4.170 0.022 0.000 0.288 1156 I C -1.062 175.251 176.117 0.328 0.000 0.999 1156 I CA 0.223 61.698 61.300 0.292 0.000 1.129 1156 I CB 1.299 39.491 38.000 0.321 0.000 1.288 1156 I HN 0.587 nan 8.210 nan 0.000 0.444 1157 D N 5.394 125.955 120.400 0.268 0.000 2.303 1157 D HA 0.475 5.128 4.640 0.022 0.000 0.236 1157 D C 0.220 176.636 176.300 0.193 0.000 1.068 1157 D CA -0.350 53.804 54.000 0.256 0.000 0.830 1157 D CB 2.109 43.053 40.800 0.240 0.000 1.109 1157 D HN 0.609 nan 8.370 nan 0.000 0.496 1158 A N 4.156 127.065 122.820 0.150 0.000 2.423 1158 A HA 0.095 4.428 4.320 0.022 0.000 0.246 1158 A C 1.813 179.174 177.584 -0.372 0.000 1.278 1158 A CA -0.106 51.873 52.037 -0.095 0.000 0.903 1158 A CB -0.028 18.823 19.000 -0.248 0.000 0.997 1158 A HN 0.452 nan 8.150 nan 0.000 0.510 1159 R N 0.086 120.367 120.500 -0.365 0.000 2.080 1159 R HA -0.091 4.262 4.340 0.022 0.000 0.236 1159 R C 0.979 176.791 176.300 -0.812 0.000 1.137 1159 R CA 2.372 57.966 56.100 -0.843 0.000 0.943 1159 R CB -0.746 29.098 30.300 -0.761 0.000 0.846 1159 R HN 0.434 nan 8.270 nan 0.000 0.431 1160 F N -2.093 117.733 119.950 -0.207 0.000 2.374 1160 F HA 0.252 4.792 4.527 0.022 0.000 0.291 1160 F C 0.162 175.667 175.800 -0.490 0.000 1.084 1160 F CA 0.183 57.982 58.000 -0.336 0.000 1.413 1160 F CB -0.008 38.778 39.000 -0.357 0.000 1.099 1160 F HN -0.137 nan 8.300 nan 0.000 0.534 1161 Y N -0.293 120.064 120.300 0.094 0.000 2.361 1161 Y HA 0.658 5.221 4.550 0.021 0.000 0.337 1161 Y C 0.367 176.207 175.900 -0.100 0.000 0.965 1161 Y CA -1.269 56.839 58.100 0.014 0.000 1.091 1161 Y CB 1.674 40.135 38.460 0.001 0.000 1.182 1161 Y HN -0.001 nan 8.280 nan 0.000 0.450 1162 G N 2.080 110.865 108.800 -0.025 0.000 2.506 1162 G HA2 0.362 4.335 3.960 0.022 0.000 0.292 1162 G HA3 0.362 4.335 3.960 0.022 0.000 0.292 1162 G C -1.659 172.950 174.900 -0.484 0.000 1.425 1162 G CA -1.077 43.857 45.100 -0.277 0.000 0.788 1162 G HN 0.568 nan 8.290 nan 0.000 0.490 1163 N N -1.607 116.730 118.700 -0.605 0.000 2.938 1163 N HA 0.367 5.120 4.740 0.022 0.000 0.335 1163 N C 1.377 176.685 175.510 -0.338 0.000 1.358 1163 N CA 0.034 52.568 53.050 -0.861 0.000 0.812 1163 N CB 0.841 38.995 38.487 -0.556 0.000 1.233 1163 N HN 0.764 nan 8.380 nan 0.000 0.593 1164 V N 0.475 120.429 119.914 0.068 0.000 2.546 1164 V HA -0.207 3.926 4.120 0.022 0.000 0.254 1164 V C 1.851 178.010 176.094 0.109 0.000 1.076 1164 V CA 2.395 64.852 62.300 0.263 0.000 1.087 1164 V CB -1.095 30.900 31.823 0.287 0.000 0.674 1164 V HN 0.672 nan 8.190 nan 0.000 0.470 1165 S N 0.642 116.316 115.700 -0.044 0.000 2.442 1165 S HA -0.196 4.286 4.470 0.022 0.000 0.236 1165 S C 1.824 176.382 174.600 -0.071 0.000 1.007 1165 S CA 1.538 59.725 58.200 -0.021 0.000 0.965 1165 S CB -0.457 62.746 63.200 0.005 0.000 0.773 1165 S HN 0.879 nan 8.310 nan 0.000 0.504 1166 R N 0.204 120.490 120.500 -0.356 0.000 2.241 1166 R HA -0.024 4.329 4.340 0.022 0.000 0.224 1166 R C 0.795 176.960 176.300 -0.225 0.000 1.101 1166 R CA 1.265 57.152 56.100 -0.356 0.000 0.995 1166 R CB -0.566 29.278 30.300 -0.760 0.000 0.870 1166 R HN 0.360 nan 8.270 nan 0.000 0.463 1167 F N 1.214 121.201 119.950 0.061 0.000 2.727 1167 F HA 0.368 4.908 4.527 0.021 0.000 0.302 1167 F C 0.764 176.641 175.800 0.129 0.000 1.097 1167 F CA -0.863 57.192 58.000 0.092 0.000 1.330 1167 F CB 0.243 39.256 39.000 0.023 0.000 1.084 1167 F HN -0.150 nan 8.300 nan 0.000 0.578 1168 I N 1.698 122.451 120.570 0.305 0.000 2.517 1168 I HA -0.018 4.165 4.170 0.022 0.000 0.285 1168 I C 0.311 176.590 176.117 0.270 0.000 1.106 1168 I CA -0.045 61.418 61.300 0.271 0.000 1.402 1168 I CB -0.015 38.144 38.000 0.265 0.000 1.399 1168 I HN 0.029 nan 8.210 nan 0.000 0.535 1169 N N 4.322 123.106 118.700 0.141 0.000 2.424 1169 N HA 0.090 4.843 4.740 0.022 0.000 0.257 1169 N C -0.307 175.050 175.510 -0.255 0.000 1.250 1169 N CA -0.385 52.669 53.050 0.006 0.000 0.946 1169 N CB 0.583 39.063 38.487 -0.011 0.000 1.175 1169 N HN 0.525 nan 8.380 nan 0.000 0.477 1170 H N 0.174 118.738 119.070 -0.843 0.000 2.652 1170 H HA 0.174 4.744 4.556 0.022 0.000 0.349 1170 H C -0.805 174.314 175.328 -0.349 0.000 1.099 1170 H CA 0.330 55.709 56.048 -1.114 0.000 1.417 1170 H CB 0.407 29.137 29.762 -1.720 0.000 1.457 1170 H HN 0.384 nan 8.280 nan 0.000 0.568 1171 H N 4.353 122.768 119.070 -1.091 0.000 2.966 1171 H HA 0.174 4.744 4.556 0.023 0.000 0.347 1171 H C 0.053 175.002 175.328 -0.633 0.000 1.048 1171 H CA -0.713 54.938 56.048 -0.662 0.000 1.295 1171 H CB 1.235 30.831 29.762 -0.277 0.000 1.744 1171 H HN 0.856 nan 8.280 nan 0.000 0.513 1172 C N 2.088 121.216 119.300 -0.286 0.000 2.419 1172 C HA -0.003 4.470 4.460 0.022 0.000 0.283 1172 C C 1.033 176.103 174.990 0.132 0.000 1.373 1172 C CA 0.560 59.572 59.018 -0.009 0.000 1.781 1172 C CB -0.320 27.414 27.740 -0.011 0.000 1.886 1172 C HN 0.552 nan 8.230 nan 0.000 0.520 1173 E N 0.629 121.032 120.200 0.338 0.000 3.786 1173 E HA 0.195 4.558 4.350 0.022 0.000 0.215 1173 E C -2.422 174.146 176.600 -0.053 0.000 1.188 1173 E CA -1.342 55.145 56.400 0.145 0.000 1.248 1173 E CB 0.265 30.044 29.700 0.132 0.000 1.260 1173 E HN 0.451 nan 8.360 nan 0.000 0.426 1174 P HA -0.036 nan 4.420 nan 0.000 0.264 1174 P C 0.183 177.462 177.300 -0.034 0.000 1.183 1174 P CA 0.067 63.143 63.100 -0.040 0.000 0.763 1174 P CB 0.668 32.442 31.700 0.124 0.000 0.807 1175 N N 2.272 120.935 118.700 -0.062 0.000 2.336 1175 N HA 0.096 4.849 4.740 0.022 0.000 0.189 1175 N C 0.116 175.668 175.510 0.071 0.000 1.113 1175 N CA 0.247 53.291 53.050 -0.011 0.000 0.858 1175 N CB -0.070 38.389 38.487 -0.048 0.000 0.970 1175 N HN 0.339 nan 8.380 nan 0.000 0.471 1176 L N -0.116 121.183 121.223 0.126 0.000 2.388 1176 L HA 0.640 4.993 4.340 0.022 0.000 0.264 1176 L C -1.142 175.929 176.870 0.336 0.000 0.998 1176 L CA -1.320 53.646 54.840 0.209 0.000 0.817 1176 L CB 2.669 44.796 42.059 0.114 0.000 1.338 1176 L HN -0.149 nan 8.230 nan 0.000 0.414 1177 V N 4.201 124.356 119.914 0.402 0.000 2.638 1177 V HA 0.617 4.750 4.120 0.022 0.000 0.306 1177 V C -2.396 173.947 176.094 0.416 0.000 1.052 1177 V CA -1.873 60.670 62.300 0.404 0.000 0.885 1177 V CB 2.884 34.894 31.823 0.311 0.000 0.999 1177 V HN 0.541 nan 8.190 nan 0.000 0.424 1178 P HA 0.334 nan 4.420 nan 0.000 0.280 1178 P C -1.148 176.195 177.300 0.070 0.000 1.244 1178 P CA -0.070 63.012 63.100 -0.029 0.000 0.784 1178 P CB 1.703 33.351 31.700 -0.088 0.000 0.913 1179 V N 4.906 124.836 119.914 0.028 0.000 2.656 1179 V HA 0.366 4.499 4.120 0.022 0.000 0.307 1179 V C 0.534 176.599 176.094 -0.047 0.000 1.051 1179 V CA -0.894 61.456 62.300 0.083 0.000 0.893 1179 V CB 2.009 33.946 31.823 0.191 0.000 0.999 1179 V HN 0.449 nan 8.190 nan 0.000 0.426 1180 R N 2.476 122.933 120.500 -0.071 0.000 2.267 1180 R HA 0.630 4.983 4.340 0.022 0.000 0.319 1180 R C -0.841 175.265 176.300 -0.324 0.000 1.067 1180 R CA -0.027 55.942 56.100 -0.219 0.000 0.936 1180 R CB 1.127 31.331 30.300 -0.161 0.000 1.006 1180 R HN 0.554 nan 8.270 nan 0.000 0.452 1181 V N 4.234 123.855 119.914 -0.489 0.000 2.823 1181 V HA 0.532 4.665 4.120 0.022 0.000 0.312 1181 V C -0.822 174.790 176.094 -0.803 0.000 1.072 1181 V CA -0.849 61.168 62.300 -0.472 0.000 0.937 1181 V CB 1.778 33.473 31.823 -0.213 0.000 1.013 1181 V HN 0.491 nan 8.190 nan 0.000 0.430 1182 F N 2.804 122.545 119.950 -0.348 0.000 2.520 1182 F HA 0.729 5.268 4.527 0.021 0.000 0.322 1182 F C 0.495 176.178 175.800 -0.195 0.000 1.103 1182 F CA -0.435 57.351 58.000 -0.357 0.000 0.926 1182 F CB 2.085 40.778 39.000 -0.512 0.000 1.154 1182 F HN 0.403 nan 8.300 nan 0.000 0.453 1183 M N 1.049 120.636 119.600 -0.022 0.000 2.953 1183 M HA 0.324 4.817 4.480 0.022 0.000 0.166 1183 M C 1.808 178.161 176.300 0.088 0.000 2.045 1183 M CA 0.429 55.751 55.300 0.037 0.000 1.492 1183 M CB -0.382 32.213 32.600 -0.009 0.000 1.172 1183 M HN 0.562 nan 8.290 nan 0.000 0.615 1184 A N 0.226 123.101 122.820 0.092 0.000 2.070 1184 A HA -0.066 4.267 4.320 0.022 0.000 0.220 1184 A C 0.535 178.293 177.584 0.291 0.000 1.159 1184 A CA 1.735 53.913 52.037 0.236 0.000 0.656 1184 A CB -1.101 18.007 19.000 0.179 0.000 0.800 1184 A HN 0.752 nan 8.150 nan 0.000 0.453 1185 H N -4.183 115.020 119.070 0.221 0.000 2.946 1185 H HA 0.707 5.277 4.556 0.023 0.000 0.365 1185 H C -0.734 174.756 175.328 0.269 0.000 1.197 1185 H CA -0.921 55.255 56.048 0.214 0.000 1.131 1185 H CB 0.765 30.634 29.762 0.178 0.000 1.849 1185 H HN 0.010 nan 8.280 nan 0.000 0.555 1186 Q N 0.441 120.469 119.800 0.379 0.000 2.158 1186 Q HA 0.134 4.487 4.340 0.022 0.000 0.306 1186 Q C -0.839 175.259 176.000 0.164 0.000 0.878 1186 Q CA -0.405 55.498 55.803 0.168 0.000 1.136 1186 Q CB 0.805 29.628 28.738 0.142 0.000 1.253 1186 Q HN 0.559 nan 8.270 nan 0.000 0.441 1187 D N 1.356 122.098 120.400 0.571 0.000 2.359 1187 D HA 0.042 4.695 4.640 0.022 0.000 0.250 1187 D C 0.934 177.428 176.300 0.323 0.000 1.264 1187 D CA 0.026 54.233 54.000 0.344 0.000 0.911 1187 D CB 0.826 41.817 40.800 0.318 0.000 1.056 1187 D HN 0.362 nan 8.370 nan 0.000 0.499 1188 L N 3.450 124.715 121.223 0.069 0.000 2.351 1188 L HA -0.159 4.194 4.340 0.022 0.000 0.220 1188 L C 2.253 179.224 176.870 0.168 0.000 1.127 1188 L CA 0.832 55.731 54.840 0.098 0.000 0.786 1188 L CB -0.213 41.855 42.059 0.016 0.000 0.914 1188 L HN 0.269 nan 8.230 nan 0.000 0.443 1189 R N -0.585 119.882 120.500 -0.054 0.000 2.236 1189 R HA -0.008 4.345 4.340 0.022 0.000 0.208 1189 R C 0.029 175.974 176.300 -0.593 0.000 1.036 1189 R CA 0.636 56.502 56.100 -0.390 0.000 1.001 1189 R CB 0.112 29.919 30.300 -0.822 0.000 0.896 1189 R HN 0.171 nan 8.270 nan 0.000 0.464 1190 F N 1.527 121.615 119.950 0.229 0.000 2.530 1190 F HA 0.318 4.857 4.527 0.021 0.000 0.318 1190 F C -2.094 173.838 175.800 0.221 0.000 1.356 1190 F CA -3.169 54.944 58.000 0.189 0.000 1.135 1190 F CB 0.604 39.642 39.000 0.063 0.000 1.315 1190 F HN -0.182 nan 8.300 nan 0.000 0.549 1191 P HA 0.180 nan 4.420 nan 0.000 0.272 1191 P C -0.346 176.788 177.300 -0.277 0.000 1.230 1191 P CA -0.281 62.535 63.100 -0.473 0.000 0.788 1191 P CB 1.236 32.670 31.700 -0.443 0.000 0.949 1192 R N 1.276 121.522 120.500 -0.424 0.000 2.532 1192 R HA 0.500 4.853 4.340 0.022 0.000 0.295 1192 R C -0.153 175.955 176.300 -0.319 0.000 0.968 1192 R CA -1.005 54.936 56.100 -0.265 0.000 0.916 1192 R CB 0.967 31.135 30.300 -0.221 0.000 1.124 1192 R HN 0.419 nan 8.270 nan 0.000 0.463 1193 I N 2.822 123.184 120.570 -0.345 0.000 2.291 1193 I HA 0.251 4.433 4.170 0.022 0.000 0.290 1193 I C 0.297 176.119 176.117 -0.491 0.000 1.050 1193 I CA -0.374 60.614 61.300 -0.520 0.000 1.245 1193 I CB 0.642 38.069 38.000 -0.954 0.000 1.405 1193 I HN 0.622 nan 8.210 nan 0.000 0.478 1194 A N 7.147 129.765 122.820 -0.337 0.000 2.305 1194 A HA 0.746 5.079 4.320 0.022 0.000 0.322 1194 A C -0.903 176.565 177.584 -0.192 0.000 1.187 1194 A CA -0.377 51.585 52.037 -0.125 0.000 0.825 1194 A CB 0.448 19.462 19.000 0.023 0.000 1.164 1194 A HN 0.413 nan 8.150 nan 0.000 0.498 1195 F N 1.590 121.546 119.950 0.011 0.000 2.404 1195 F HA 0.579 5.118 4.527 0.020 0.000 0.354 1195 F C -0.364 175.363 175.800 -0.121 0.000 1.122 1195 F CA -0.259 57.723 58.000 -0.031 0.000 1.080 1195 F CB 1.102 40.041 39.000 -0.102 0.000 1.131 1195 F HN 0.443 nan 8.300 nan 0.000 0.471 1196 F N 0.912 121.014 119.950 0.252 0.000 2.522 1196 F HA 0.430 4.970 4.527 0.022 0.000 0.324 1196 F C 0.292 176.169 175.800 0.128 0.000 1.077 1196 F CA -1.003 57.092 58.000 0.158 0.000 0.944 1196 F CB 1.831 40.874 39.000 0.071 0.000 1.175 1196 F HN 0.380 nan 8.300 nan 0.000 0.468 1197 S N -0.636 115.220 115.700 0.259 0.000 2.549 1197 S HA 0.144 4.627 4.470 0.022 0.000 0.279 1197 S C 0.750 175.455 174.600 0.174 0.000 1.321 1197 S CA -0.069 58.231 58.200 0.167 0.000 1.054 1197 S CB 0.962 64.225 63.200 0.105 0.000 0.899 1197 S HN 0.818 nan 8.310 nan 0.000 0.497 1198 T N -0.455 114.184 114.554 0.142 0.000 3.107 1198 T HA 0.306 4.669 4.350 0.022 0.000 0.249 1198 T C 0.399 175.154 174.700 0.091 0.000 1.096 1198 T CA -0.306 61.870 62.100 0.127 0.000 1.012 1198 T CB -0.645 68.298 68.868 0.124 0.000 0.977 1198 T HN 1.006 nan 8.240 nan 0.000 0.527 1199 R N -1.260 119.286 120.500 0.076 0.000 2.975 1199 R HA 0.524 4.877 4.340 0.022 0.000 0.273 1199 R C -1.830 174.498 176.300 0.047 0.000 0.971 1199 R CA -1.189 54.944 56.100 0.056 0.000 0.836 1199 R CB -0.140 30.183 30.300 0.037 0.000 1.460 1199 R HN 0.062 nan 8.270 nan 0.000 0.459 1200 L N 1.408 122.652 121.223 0.035 0.000 2.453 1200 L HA 0.462 4.815 4.340 0.022 0.000 0.272 1200 L C -0.834 176.045 176.870 0.015 0.000 1.182 1200 L CA 0.373 55.229 54.840 0.027 0.000 0.858 1200 L CB 0.487 42.559 42.059 0.022 0.000 1.120 1200 L HN 0.523 nan 8.230 nan 0.000 0.474 1201 I N 5.065 125.642 120.570 0.012 0.000 2.410 1201 I HA 0.313 4.496 4.170 0.022 0.000 0.286 1201 I C -0.154 175.962 176.117 -0.001 0.000 1.009 1201 I CA -0.557 60.743 61.300 0.001 0.000 1.111 1201 I CB 1.331 39.333 38.000 0.002 0.000 1.262 1201 I HN 0.656 nan 8.210 nan 0.000 0.443 1202 E N 4.146 124.342 120.200 -0.007 0.000 2.349 1202 E HA 0.497 4.860 4.350 0.022 0.000 0.262 1202 E C 0.063 176.654 176.600 -0.016 0.000 1.088 1202 E CA -0.763 55.632 56.400 -0.009 0.000 0.899 1202 E CB 1.165 30.859 29.700 -0.010 0.000 1.044 1202 E HN 0.681 nan 8.360 nan 0.000 0.420 1203 A N 1.149 123.958 122.820 -0.018 0.000 2.565 1203 A HA 0.309 4.642 4.320 0.022 0.000 0.237 1203 A C 1.271 178.831 177.584 -0.041 0.000 1.053 1203 A CA 0.870 52.891 52.037 -0.026 0.000 0.755 1203 A CB -0.667 18.319 19.000 -0.023 0.000 0.980 1203 A HN 0.853 nan 8.150 nan 0.000 0.506 1204 G N 0.993 109.758 108.800 -0.058 0.000 2.199 1204 G HA2 -0.246 3.727 3.960 0.022 0.000 0.254 1204 G HA3 -0.246 3.727 3.960 0.022 0.000 0.254 1204 G C 0.235 175.076 174.900 -0.099 0.000 0.982 1204 G CA 0.564 45.605 45.100 -0.097 0.000 0.632 1204 G HN 1.080 nan 8.290 nan 0.000 0.529 1205 E N 0.781 120.949 120.200 -0.052 0.000 2.338 1205 E HA 0.397 4.760 4.350 0.022 0.000 0.272 1205 E C 0.509 177.111 176.600 0.003 0.000 1.029 1205 E CA -0.445 55.939 56.400 -0.028 0.000 0.872 1205 E CB 0.356 30.046 29.700 -0.018 0.000 1.015 1205 E HN 0.430 nan 8.360 nan 0.000 0.417 1206 Q N 3.950 123.779 119.800 0.048 0.000 2.327 1206 Q HA 0.179 4.532 4.340 0.022 0.000 0.254 1206 Q C -0.737 175.319 176.000 0.093 0.000 0.952 1206 Q CA -0.387 55.502 55.803 0.144 0.000 0.884 1206 Q CB 0.692 29.572 28.738 0.236 0.000 1.224 1206 Q HN 0.539 nan 8.270 nan 0.000 0.422 1207 L N 2.434 123.721 121.223 0.106 0.000 2.375 1207 L HA 0.664 5.017 4.340 0.022 0.000 0.271 1207 L C 0.481 177.391 176.870 0.067 0.000 1.107 1207 L CA -0.379 54.494 54.840 0.056 0.000 0.806 1207 L CB 1.248 43.330 42.059 0.039 0.000 1.146 1207 L HN 0.808 nan 8.230 nan 0.000 0.447 1208 G N 1.933 110.760 108.800 0.046 0.000 2.703 1208 G HA2 0.617 4.590 3.960 0.022 0.000 0.294 1208 G HA3 0.617 4.590 3.960 0.022 0.000 0.294 1208 G C -1.697 173.289 174.900 0.144 0.000 1.451 1208 G CA -0.461 44.679 45.100 0.066 0.000 0.869 1208 G HN 0.496 nan 8.290 nan 0.000 0.516 1209 F N -0.288 119.680 119.950 0.031 0.000 2.613 1209 F HA 0.761 5.301 4.527 0.021 0.000 0.314 1209 F C -1.056 174.871 175.800 0.212 0.000 1.075 1209 F CA -1.505 56.574 58.000 0.131 0.000 0.945 1209 F CB 2.085 41.197 39.000 0.188 0.000 1.310 1209 F HN 0.379 nan 8.300 nan 0.000 0.467 1210 D N 1.851 122.482 120.400 0.385 0.000 2.344 1210 D HA 0.095 4.747 4.640 0.022 0.000 0.253 1210 D C 0.641 177.261 176.300 0.534 0.000 1.255 1210 D CA 0.072 54.296 54.000 0.375 0.000 0.894 1210 D CB 0.221 41.240 40.800 0.365 0.000 1.067 1210 D HN 0.520 nan 8.370 nan 0.000 0.492 1211 Y N 3.238 123.666 120.300 0.213 0.000 2.315 1211 Y HA 0.031 4.594 4.550 0.021 0.000 0.288 1211 Y C 1.962 177.860 175.900 -0.003 0.000 1.154 1211 Y CA 0.898 58.880 58.100 -0.197 0.000 1.229 1211 Y CB -0.808 37.075 38.460 -0.962 0.000 0.980 1211 Y HN 0.666 nan 8.280 nan 0.000 0.540 1212 G N -0.923 108.084 108.800 0.346 0.000 0.000 1212 G HA2 -0.111 3.861 3.960 0.022 0.000 0.000 1212 G HA3 -0.111 3.861 3.960 0.022 0.000 0.000 1212 G C 0.759 175.830 174.900 0.285 0.000 0.000 1212 G CA 0.471 45.742 45.100 0.285 0.000 0.000 1212 G HN 0.363 nan 8.290 nan 0.000 0.000 1213 E N -0.232 120.099 120.200 0.219 0.000 2.051 1213 E HA -0.148 4.215 4.350 0.022 0.000 0.192 1213 E C 2.514 179.191 176.600 0.128 0.000 0.991 1213 E CA 2.407 58.924 56.400 0.194 0.000 0.799 1213 E CB -0.420 29.362 29.700 0.137 0.000 0.748 1213 E HN 1.024 nan 8.360 nan 0.000 0.449 1214 R N -1.259 119.280 120.500 0.066 0.000 2.083 1214 R HA -0.083 4.270 4.340 0.022 0.000 0.237 1214 R C 2.272 178.554 176.300 -0.030 0.000 1.137 1214 R CA 1.882 57.986 56.100 0.006 0.000 0.951 1214 R CB -0.578 29.707 30.300 -0.025 0.000 0.851 1214 R HN 0.489 nan 8.270 nan 0.000 0.434 1215 F N -0.160 119.677 119.950 -0.189 0.000 2.051 1215 F HA -0.199 4.342 4.527 0.022 0.000 0.296 1215 F C 1.615 177.165 175.800 -0.416 0.000 1.122 1215 F CA 1.931 59.723 58.000 -0.346 0.000 1.201 1215 F CB -0.514 38.209 39.000 -0.460 0.000 0.978 1215 F HN 0.067 nan 8.300 nan 0.000 0.472 1216 W N 0.828 122.124 121.300 -0.006 0.000 2.374 1216 W HA -0.159 4.513 4.660 0.021 0.000 0.288 1216 W C 2.072 178.459 176.519 -0.220 0.000 1.218 1216 W CA 0.873 58.085 57.345 -0.222 0.000 1.245 1216 W CB -0.416 28.760 29.460 -0.473 0.000 1.126 1216 W HN 0.015 nan 8.180 nan 0.000 0.545 1217 D N -0.147 120.287 120.400 0.056 0.000 2.219 1217 D HA -0.120 4.533 4.640 0.022 0.000 0.205 1217 D C 1.950 178.189 176.300 -0.102 0.000 0.970 1217 D CA 1.242 55.245 54.000 0.005 0.000 0.851 1217 D CB -0.257 40.549 40.800 0.010 0.000 0.943 1217 D HN 0.195 nan 8.370 nan 0.000 0.488 1218 I N 0.046 120.484 120.570 -0.221 0.000 2.512 1218 I HA -0.073 4.109 4.170 0.022 0.000 0.247 1218 I C 1.838 177.696 176.117 -0.432 0.000 1.094 1218 I CA 0.489 61.610 61.300 -0.299 0.000 1.427 1218 I CB 0.140 37.938 38.000 -0.337 0.000 1.149 1218 I HN -0.196 nan 8.210 nan 0.000 0.438 1219 K N 1.133 121.101 120.400 -0.720 0.000 2.418 1219 K HA 0.127 4.460 4.320 0.022 0.000 0.195 1219 K C 1.814 177.920 176.600 -0.824 0.000 1.035 1219 K CA 0.675 56.364 56.287 -0.998 0.000 1.003 1219 K CB -0.356 31.182 32.500 -1.604 0.000 0.793 1219 K HN 0.322 nan 8.250 nan 0.000 0.494 1220 G N 1.579 110.201 108.800 -0.296 0.000 2.598 1220 G HA2 -0.194 3.779 3.960 0.022 0.000 0.215 1220 G HA3 -0.194 3.779 3.960 0.022 0.000 0.215 1220 G C 1.245 176.077 174.900 -0.113 0.000 1.131 1220 G CA 0.224 45.315 45.100 -0.015 0.000 0.785 1220 G HN 0.292 nan 8.290 nan 0.000 0.539 1221 K N -0.657 119.631 120.400 -0.186 0.000 2.404 1221 K HA 0.272 4.605 4.320 0.022 0.000 0.194 1221 K C 1.000 177.521 176.600 -0.132 0.000 1.023 1221 K CA -0.055 56.157 56.287 -0.125 0.000 1.094 1221 K CB 0.404 32.837 32.500 -0.110 0.000 0.841 1221 K HN 0.185 nan 8.250 nan 0.000 0.523 1222 L N -0.775 120.307 121.223 -0.235 0.000 2.766 1222 L HA 0.267 4.620 4.340 0.022 0.000 0.241 1222 L C -0.025 176.883 176.870 0.063 0.000 1.080 1222 L CA 0.343 55.112 54.840 -0.117 0.000 0.909 1222 L CB 0.332 42.305 42.059 -0.142 0.000 1.277 1222 L HN 0.051 nan 8.230 nan 0.000 0.510 1223 F N -3.432 116.554 119.950 0.060 0.000 2.858 1223 F HA 0.680 5.220 4.527 0.021 0.000 0.319 1223 F C -0.593 175.323 175.800 0.193 0.000 1.166 1223 F CA -1.512 56.548 58.000 0.100 0.000 0.899 1223 F CB 0.444 39.497 39.000 0.088 0.000 1.332 1223 F HN -0.235 nan 8.300 nan 0.000 0.461 1224 S N 0.082 116.083 115.700 0.500 0.000 2.578 1224 S HA 0.571 5.054 4.470 0.022 0.000 0.301 1224 S C -0.454 174.389 174.600 0.406 0.000 1.091 1224 S CA -0.788 57.610 58.200 0.331 0.000 1.032 1224 S CB 1.399 64.678 63.200 0.131 0.000 1.064 1224 S HN 1.272 nan 8.310 nan 0.000 0.508 1225 C N 1.808 121.179 119.300 0.118 0.000 2.634 1225 C HA 0.340 4.813 4.460 0.022 0.000 0.417 1225 C C 1.160 176.218 174.990 0.113 0.000 1.334 1225 C CA -0.055 59.049 59.018 0.145 0.000 1.829 1225 C CB -0.763 26.829 27.740 -0.247 0.000 2.665 1225 C HN 1.006 nan 8.230 nan 0.000 0.614 1226 R N 3.329 123.905 120.500 0.125 0.000 2.659 1226 R HA 0.136 4.489 4.340 0.022 0.000 0.418 1226 R C 1.374 177.650 176.300 -0.041 0.000 1.076 1226 R CA 0.233 56.349 56.100 0.027 0.000 1.093 1226 R CB -0.312 30.002 30.300 0.023 0.000 1.400 1226 R HN 0.974 nan 8.270 nan 0.000 0.583 1227 C N -1.503 117.733 119.300 -0.107 0.000 2.432 1227 C HA 0.173 4.646 4.460 0.022 0.000 0.282 1227 C C 1.702 176.531 174.990 -0.268 0.000 1.388 1227 C CA 0.475 59.310 59.018 -0.306 0.000 1.777 1227 C CB -0.778 26.566 27.740 -0.662 0.000 1.882 1227 C HN 0.693 nan 8.230 nan 0.000 0.520 1228 G N 0.796 109.501 108.800 -0.157 0.000 2.155 1228 G HA2 -0.256 3.717 3.960 0.022 0.000 0.257 1228 G HA3 -0.256 3.717 3.960 0.022 0.000 0.257 1228 G C 0.260 175.109 174.900 -0.086 0.000 0.983 1228 G CA 0.726 45.770 45.100 -0.093 0.000 0.676 1228 G HN 1.201 nan 8.290 nan 0.000 0.528 1229 S N 0.305 115.918 115.700 -0.145 0.000 2.562 1229 S HA 0.480 4.963 4.470 0.022 0.000 0.281 1229 S C -0.074 174.503 174.600 -0.037 0.000 1.333 1229 S CA -0.272 57.892 58.200 -0.059 0.000 1.052 1229 S CB 1.123 64.288 63.200 -0.060 0.000 0.884 1229 S HN 0.056 nan 8.310 nan 0.000 0.506 1230 P HA 0.027 nan 4.420 nan 0.000 0.222 1230 P C 0.087 177.373 177.300 -0.024 0.000 1.147 1230 P CA 1.104 64.196 63.100 -0.014 0.000 0.790 1230 P CB 0.116 31.816 31.700 -0.000 0.000 0.780 1231 K N -1.455 118.933 120.400 -0.020 0.000 2.498 1231 K HA 0.150 4.483 4.320 0.022 0.000 0.207 1231 K C -0.079 176.484 176.600 -0.061 0.000 1.033 1231 K CA -0.418 55.850 56.287 -0.032 0.000 1.138 1231 K CB -0.267 32.227 32.500 -0.009 0.000 0.860 1231 K HN 0.087 nan 8.250 nan 0.000 0.490 1232 C N 1.687 120.938 119.300 -0.082 0.000 2.523 1232 C HA 0.044 4.517 4.460 0.022 0.000 0.406 1232 C C 1.257 176.139 174.990 -0.179 0.000 1.449 1232 C CA 0.146 59.090 59.018 -0.123 0.000 1.588 1232 C CB -0.484 27.181 27.740 -0.125 0.000 2.514 1232 C HN 0.560 nan 8.230 nan 0.000 0.606 1233 R N 2.882 123.215 120.500 -0.279 0.000 2.468 1233 R HA 0.183 4.536 4.340 0.022 0.000 0.280 1233 R C 0.324 176.104 176.300 -0.866 0.000 0.963 1233 R CA 0.087 55.895 56.100 -0.488 0.000 1.083 1233 R CB -0.016 29.985 30.300 -0.499 0.000 1.200 1233 R HN 0.795 nan 8.270 nan 0.000 0.541 1234 H N -0.841 117.997 119.070 -0.387 0.000 2.777 1234 H HA 0.144 4.712 4.556 0.021 0.000 0.244 1234 H C 0.176 175.254 175.328 -0.416 0.000 1.185 1234 H CA -0.196 55.499 56.048 -0.587 0.000 0.945 1234 H CB 0.659 29.570 29.762 -1.418 0.000 1.994 1234 H HN 0.089 nan 8.280 nan 0.000 0.638 1235 S N 0.000 115.589 115.700 -0.185 0.000 2.498 1235 S HA 0.000 4.483 4.470 0.022 0.000 0.327 1235 S CA 0.000 58.140 58.200 -0.099 0.000 1.107 1235 S CB 0.000 63.149 63.200 -0.085 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517