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_D 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 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 0.000 176.615 176.600 0.024 0.000 1.382 976 E CA 0.000 56.411 56.400 0.019 0.000 0.976 976 E CB 0.000 29.712 29.700 0.019 0.000 0.812 977 R N 1.798 122.317 120.500 0.031 0.000 2.265 977 R HA 0.792 5.142 4.340 0.016 0.000 0.314 977 R C 0.341 176.670 176.300 0.049 0.000 1.053 977 R CA -0.252 55.868 56.100 0.034 0.000 0.931 977 R CB -0.024 30.296 30.300 0.033 0.000 1.024 977 R HN 0.763 nan 8.270 nan 0.000 0.457 978 I N 4.113 124.706 120.570 0.038 0.000 2.406 978 I HA 0.013 4.192 4.170 0.016 0.000 0.293 978 I C 1.600 177.741 176.117 0.039 0.000 1.101 978 I CA -0.066 61.258 61.300 0.040 0.000 1.334 978 I CB 1.425 39.439 38.000 0.023 0.000 1.421 978 I HN 0.695 nan 8.210 nan 0.000 0.513 979 V N 2.055 122.001 119.914 0.055 0.000 3.406 979 V HA 0.162 4.291 4.120 0.016 0.000 0.263 979 V C 0.694 176.795 176.094 0.010 0.000 1.172 979 V CA 0.378 62.705 62.300 0.046 0.000 1.140 979 V CB 0.204 32.079 31.823 0.086 0.000 0.784 979 V HN 0.680 nan 8.190 nan 0.000 0.467 980 S N 0.346 116.046 115.700 0.000 0.000 2.570 980 S HA 0.388 4.868 4.470 0.016 0.000 0.286 980 S C 0.508 175.096 174.600 -0.021 0.000 1.143 980 S CA -0.396 57.791 58.200 -0.023 0.000 0.921 980 S CB 1.583 64.751 63.200 -0.052 0.000 1.108 980 S HN 0.613 nan 8.310 nan 0.000 0.456 981 R N 1.945 122.431 120.500 -0.023 0.000 2.275 981 R HA 0.256 4.606 4.340 0.016 0.000 0.199 981 R C -0.569 175.711 176.300 -0.033 0.000 0.989 981 R CA 0.385 56.473 56.100 -0.021 0.000 1.016 981 R CB -0.117 30.172 30.300 -0.017 0.000 0.918 981 R HN 0.443 nan 8.270 nan 0.000 0.473 982 D N 0.424 120.792 120.400 -0.053 0.000 2.192 982 D HA 0.016 4.665 4.640 0.016 0.000 0.200 982 D C 0.566 176.788 176.300 -0.131 0.000 1.281 982 D CA -0.510 53.441 54.000 -0.080 0.000 0.895 982 D CB 0.678 41.438 40.800 -0.066 0.000 1.643 982 D HN 0.172 nan 8.370 nan 0.000 0.510 983 I N 0.539 121.007 120.570 -0.170 0.000 2.916 983 I HA 0.137 4.317 4.170 0.016 0.000 0.267 983 I C 1.278 177.069 176.117 -0.543 0.000 1.263 983 I CA 0.964 62.124 61.300 -0.234 0.000 1.471 983 I CB 0.079 38.011 38.000 -0.113 0.000 1.089 983 I HN 0.253 nan 8.210 nan 0.000 0.468 984 A N 1.127 123.582 122.820 -0.608 0.000 2.345 984 A HA 0.279 4.609 4.320 0.016 0.000 0.225 984 A C 1.302 178.802 177.584 -0.141 0.000 1.243 984 A CA -0.461 51.123 52.037 -0.756 0.000 0.875 984 A CB -0.388 18.287 19.000 -0.541 0.000 0.929 984 A HN 0.481 nan 8.150 nan 0.000 0.502 985 R N -1.352 119.089 120.500 -0.098 0.000 3.387 985 R HA -0.264 4.086 4.340 0.016 0.000 0.254 985 R C 1.105 177.442 176.300 0.062 0.000 1.006 985 R CA 0.568 56.679 56.100 0.019 0.000 0.677 985 R CB -2.296 28.051 30.300 0.079 0.000 1.063 985 R HN 1.518 nan 8.270 nan 0.000 0.453 986 G N -1.835 106.973 108.800 0.013 0.000 2.176 986 G HA2 -0.386 3.584 3.960 0.016 0.000 0.253 986 G HA3 -0.386 3.584 3.960 0.016 0.000 0.253 986 G C 0.392 175.269 174.900 -0.038 0.000 0.979 986 G CA 0.409 45.492 45.100 -0.029 0.000 0.641 986 G HN 0.468 nan 8.290 nan 0.000 0.530 987 Y N 1.071 121.367 120.300 -0.008 0.000 2.457 987 Y HA 0.205 4.743 4.550 -0.019 0.000 0.292 987 Y C 1.757 177.691 175.900 0.058 0.000 1.125 987 Y CA 1.227 59.352 58.100 0.043 0.000 1.254 987 Y CB 0.334 38.857 38.460 0.104 0.000 1.012 987 Y HN 0.261 nan 8.280 nan 0.000 0.555 988 E N -0.155 120.151 120.200 0.177 0.000 2.283 988 E HA 0.183 4.542 4.350 0.016 0.000 0.267 988 E C 0.791 177.432 176.600 0.068 0.000 1.045 988 E CA -0.386 56.093 56.400 0.133 0.000 0.884 988 E CB 0.781 30.553 29.700 0.120 0.000 1.106 988 E HN 0.245 nan 8.360 nan 0.000 0.408 989 R N 0.287 120.824 120.500 0.062 0.000 2.193 989 R HA -0.064 4.286 4.340 0.016 0.000 0.229 989 R C 0.683 176.997 176.300 0.023 0.000 1.110 989 R CA 0.918 57.040 56.100 0.036 0.000 0.988 989 R CB -0.464 29.861 30.300 0.042 0.000 0.871 989 R HN 0.359 nan 8.270 nan 0.000 0.458 990 I N -2.591 117.995 120.570 0.026 0.000 2.582 990 I HA 0.423 4.603 4.170 0.016 0.000 0.292 990 I C -2.774 173.348 176.117 0.009 0.000 1.066 990 I CA -3.458 57.850 61.300 0.013 0.000 1.053 990 I CB 1.985 39.992 38.000 0.011 0.000 1.241 990 I HN -0.241 nan 8.210 nan 0.000 0.421 991 P HA 0.271 nan 4.420 nan 0.000 0.269 991 P C -0.661 176.630 177.300 -0.014 0.000 1.215 991 P CA 0.145 63.235 63.100 -0.017 0.000 0.780 991 P CB 1.085 32.773 31.700 -0.020 0.000 0.898 992 I N 2.918 123.469 120.570 -0.031 0.000 2.595 992 I HA 0.232 4.412 4.170 0.016 0.000 0.275 992 I C -2.072 174.030 176.117 -0.025 0.000 1.092 992 I CA -2.552 58.740 61.300 -0.013 0.000 1.145 992 I CB 1.744 39.745 38.000 0.003 0.000 1.276 992 I HN 0.137 nan 8.210 nan 0.000 0.497 993 P HA 0.016 nan 4.420 nan 0.000 0.272 993 P C -0.669 176.633 177.300 0.003 0.000 1.240 993 P CA -0.238 62.857 63.100 -0.009 0.000 0.791 993 P CB 1.744 33.446 31.700 0.003 0.000 0.978 994 C N 2.768 122.067 119.300 -0.001 0.000 2.408 994 C HA 0.695 5.164 4.460 0.016 0.000 0.321 994 C C -0.298 174.745 174.990 0.088 0.000 1.245 994 C CA -0.258 58.769 59.018 0.014 0.000 1.523 994 C CB 0.161 27.842 27.740 -0.099 0.000 2.178 994 C HN 0.502 nan 8.230 nan 0.000 0.488 995 V N 3.753 123.775 119.914 0.181 0.000 2.876 995 V HA 0.753 4.882 4.120 0.016 0.000 0.312 995 V C -0.972 175.276 176.094 0.256 0.000 1.085 995 V CA -0.478 61.931 62.300 0.182 0.000 0.945 995 V CB 2.035 33.935 31.823 0.129 0.000 1.017 995 V HN 0.899 nan 8.190 nan 0.000 0.428 996 N N 2.360 121.159 118.700 0.165 0.000 2.549 996 N HA 0.762 5.512 4.740 0.016 0.000 0.281 996 N C -0.058 175.465 175.510 0.022 0.000 1.084 996 N CA 0.264 53.356 53.050 0.071 0.000 0.862 996 N CB 2.050 40.595 38.487 0.096 0.000 1.333 996 N HN 1.079 nan 8.380 nan 0.000 0.523 997 A N 2.348 125.169 122.820 0.000 0.000 2.431 997 A HA 0.288 4.617 4.320 0.016 0.000 0.239 997 A C 0.946 178.511 177.584 -0.032 0.000 1.230 997 A CA 0.156 52.190 52.037 -0.004 0.000 0.928 997 A CB 0.119 19.125 19.000 0.010 0.000 1.006 997 A HN 0.402 nan 8.150 nan 0.000 0.520 998 V N 1.071 120.940 119.914 -0.074 0.000 2.504 998 V HA 0.026 4.155 4.120 0.016 0.000 0.215 998 V C 1.229 177.271 176.094 -0.087 0.000 1.123 998 V CA 1.410 63.655 62.300 -0.093 0.000 1.143 998 V CB -0.545 31.185 31.823 -0.155 0.000 0.743 998 V HN 0.741 nan 8.190 nan 0.000 0.494 999 D N -0.904 119.422 120.400 -0.123 0.000 2.496 999 D HA 0.157 4.806 4.640 0.016 0.000 0.283 999 D C 0.584 176.852 176.300 -0.054 0.000 1.214 999 D CA -0.080 53.869 54.000 -0.085 0.000 1.089 999 D CB 0.444 41.186 40.800 -0.097 0.000 1.141 999 D HN 0.085 nan 8.370 nan 0.000 0.580 1000 S N -1.402 114.283 115.700 -0.025 0.000 2.557 1000 S HA 0.069 4.548 4.470 0.016 0.000 0.223 1000 S C -0.077 174.547 174.600 0.041 0.000 0.969 1000 S CA -0.363 57.842 58.200 0.009 0.000 0.927 1000 S CB -0.242 62.966 63.200 0.012 0.000 0.806 1000 S HN 0.280 nan 8.310 nan 0.000 0.489 1001 E N 3.897 124.119 120.200 0.036 0.000 2.465 1001 E HA 0.074 4.434 4.350 0.016 0.000 0.260 1001 E C -2.148 174.597 176.600 0.243 0.000 0.980 1001 E CA -1.163 55.313 56.400 0.127 0.000 0.927 1001 E CB 0.279 30.047 29.700 0.114 0.000 0.934 1001 E HN 0.254 nan 8.360 nan 0.000 0.459 1002 P HA 0.038 nan 4.420 nan 0.000 0.276 1002 P C 0.091 177.515 177.300 0.206 0.000 1.261 1002 P CA -0.618 62.596 63.100 0.189 0.000 0.800 1002 P CB 0.762 32.524 31.700 0.103 0.000 1.066 1003 C N 2.250 121.579 119.300 0.048 0.000 2.596 1003 C HA 0.125 4.594 4.460 0.016 0.000 0.414 1003 C C -1.876 172.982 174.990 -0.220 0.000 1.396 1003 C CA -0.776 58.117 59.018 -0.209 0.000 1.698 1003 C CB -1.714 25.938 27.740 -0.147 0.000 2.572 1003 C HN 0.418 nan 8.230 nan 0.000 0.604 1004 P HA 0.065 nan 4.420 nan 0.000 0.264 1004 P C 0.002 177.333 177.300 0.052 0.000 1.179 1004 P CA 0.689 63.699 63.100 -0.151 0.000 0.763 1004 P CB 0.483 32.037 31.700 -0.243 0.000 0.806 1005 S N -0.288 115.461 115.700 0.082 0.000 3.051 1005 S HA 0.035 4.514 4.470 0.016 0.000 0.250 1005 S C 0.418 175.015 174.600 -0.005 0.000 0.906 1005 S CA -0.574 57.618 58.200 -0.013 0.000 1.234 1005 S CB -0.823 62.353 63.200 -0.040 0.000 1.175 1005 S HN 0.469 nan 8.310 nan 0.000 0.635 1006 N N 1.768 120.536 118.700 0.113 0.000 2.455 1006 N HA 0.209 4.959 4.740 0.016 0.000 0.258 1006 N C -0.255 175.315 175.510 0.099 0.000 1.158 1006 N CA -0.356 52.739 53.050 0.075 0.000 0.893 1006 N CB -0.563 37.968 38.487 0.073 0.000 1.173 1006 N HN 0.797 nan 8.380 nan 0.000 0.503 1007 Y N -2.650 117.580 120.300 -0.116 0.000 2.677 1007 Y HA 0.592 5.159 4.550 0.028 0.000 0.334 1007 Y C -1.424 174.393 175.900 -0.139 0.000 1.196 1007 Y CA -1.563 56.423 58.100 -0.189 0.000 1.059 1007 Y CB 0.688 38.975 38.460 -0.288 0.000 1.315 1007 Y HN -0.155 nan 8.280 nan 0.000 0.455 1008 K N 1.899 122.083 120.400 -0.360 0.000 2.185 1008 K HA 0.363 4.693 4.320 0.016 0.000 0.269 1008 K C -2.059 174.436 176.600 -0.175 0.000 0.987 1008 K CA -0.701 55.398 56.287 -0.315 0.000 0.865 1008 K CB 0.645 33.057 32.500 -0.147 0.000 1.090 1008 K HN 0.747 nan 8.250 nan 0.000 0.450 1009 Y N 4.963 125.079 120.300 -0.307 0.000 2.336 1009 Y HA 0.416 4.977 4.550 0.019 0.000 0.335 1009 Y C -0.598 175.242 175.900 -0.100 0.000 1.046 1009 Y CA -0.226 57.828 58.100 -0.077 0.000 1.198 1009 Y CB 0.722 39.141 38.460 -0.069 0.000 1.182 1009 Y HN 0.353 nan 8.280 nan 0.000 0.502 1010 V N 2.594 122.276 119.914 -0.385 0.000 2.709 1010 V HA 0.386 4.515 4.120 0.016 0.000 0.308 1010 V C 0.218 176.092 176.094 -0.367 0.000 1.062 1010 V CA -0.141 61.993 62.300 -0.276 0.000 0.901 1010 V CB 1.325 33.053 31.823 -0.158 0.000 1.003 1010 V HN 0.827 nan 8.190 nan 0.000 0.425 1011 S N 1.803 117.415 115.700 -0.147 0.000 2.496 1011 S HA 0.173 4.653 4.470 0.016 0.000 0.224 1011 S C 0.594 175.172 174.600 -0.037 0.000 0.996 1011 S CA 0.033 58.229 58.200 -0.006 0.000 0.927 1011 S CB -0.187 63.129 63.200 0.192 0.000 0.774 1011 S HN 0.845 nan 8.310 nan 0.000 0.524 1012 Q N 1.298 121.056 119.800 -0.070 0.000 2.433 1012 Q HA 0.462 4.811 4.340 0.016 0.000 0.279 1012 Q C -1.068 174.878 176.000 -0.090 0.000 1.105 1012 Q CA -0.805 54.963 55.803 -0.059 0.000 0.815 1012 Q CB 0.854 29.573 28.738 -0.031 0.000 1.403 1012 Q HN 0.169 nan 8.270 nan 0.000 0.435 1013 N N 0.617 119.270 118.700 -0.078 0.000 2.441 1013 N HA 0.152 4.902 4.740 0.016 0.000 0.251 1013 N C 0.036 175.481 175.510 -0.109 0.000 1.242 1013 N CA 0.236 53.237 53.050 -0.083 0.000 0.898 1013 N CB 0.481 38.932 38.487 -0.060 0.000 1.100 1013 N HN 0.690 nan 8.380 nan 0.000 0.443 1014 C N -1.013 118.207 119.300 -0.134 0.000 3.044 1014 C HA 0.888 5.358 4.460 0.016 0.000 0.315 1014 C C -0.191 174.684 174.990 -0.192 0.000 1.320 1014 C CA -0.966 57.937 59.018 -0.193 0.000 1.582 1014 C CB 0.860 28.422 27.740 -0.296 0.000 2.039 1014 C HN 0.509 nan 8.230 nan 0.000 0.466 1015 V N -1.047 118.741 119.914 -0.211 0.000 2.876 1015 V HA 0.862 4.992 4.120 0.016 0.000 0.312 1015 V C 0.164 176.149 176.094 -0.181 0.000 1.085 1015 V CA 0.215 62.416 62.300 -0.165 0.000 0.945 1015 V CB 1.421 33.155 31.823 -0.148 0.000 1.017 1015 V HN 1.274 nan 8.190 nan 0.000 0.428 1016 T N -0.771 113.711 114.554 -0.121 0.000 3.313 1016 T HA 0.679 5.039 4.350 0.016 0.000 0.263 1016 T C 0.190 174.860 174.700 -0.051 0.000 0.983 1016 T CA 0.307 62.347 62.100 -0.100 0.000 0.963 1016 T CB -0.911 67.924 68.868 -0.055 0.000 1.141 1016 T HN 1.943 nan 8.240 nan 0.000 0.526 1017 S N -0.557 115.111 115.700 -0.053 0.000 2.660 1017 S HA 0.590 5.070 4.470 0.016 0.000 0.264 1017 S C -3.391 171.186 174.600 -0.038 0.000 1.131 1017 S CA -1.183 56.999 58.200 -0.029 0.000 0.846 1017 S CB -0.214 62.988 63.200 0.002 0.000 1.151 1017 S HN 0.143 nan 8.310 nan 0.000 0.486 1018 P HA 0.670 nan 4.420 nan 0.000 0.275 1018 P C -1.247 176.034 177.300 -0.031 0.000 1.227 1018 P CA -0.177 62.907 63.100 -0.027 0.000 0.781 1018 P CB 0.370 32.066 31.700 -0.007 0.000 0.906 1019 M N 2.851 122.407 119.600 -0.074 0.000 2.164 1019 M HA 0.244 4.734 4.480 0.016 0.000 0.260 1019 M C -0.904 175.307 176.300 -0.149 0.000 0.974 1019 M CA -0.638 54.586 55.300 -0.127 0.000 1.020 1019 M CB 0.893 33.345 32.600 -0.247 0.000 1.903 1019 M HN 0.015 nan 8.290 nan 0.000 0.469 1020 N N 4.777 123.442 118.700 -0.059 0.000 3.254 1020 N HA 0.278 5.027 4.740 0.016 0.000 0.308 1020 N C -0.993 174.507 175.510 -0.016 0.000 1.281 1020 N CA 0.135 53.171 53.050 -0.022 0.000 1.212 1020 N CB -0.391 38.123 38.487 0.045 0.000 1.478 1020 N HN 0.721 nan 8.380 nan 0.000 0.548 1021 I N 0.263 120.728 120.570 -0.175 0.000 2.533 1021 I HA -0.024 4.156 4.170 0.016 0.000 0.284 1021 I C 0.576 176.647 176.117 -0.076 0.000 1.109 1021 I CA -0.387 60.790 61.300 -0.204 0.000 1.412 1021 I CB 0.391 38.096 38.000 -0.492 0.000 1.396 1021 I HN 0.250 nan 8.210 nan 0.000 0.543 1022 D N 7.016 127.429 120.400 0.021 0.000 2.346 1022 D HA 0.029 4.678 4.640 0.016 0.000 0.267 1022 D C 0.560 176.891 176.300 0.051 0.000 1.320 1022 D CA 0.314 54.354 54.000 0.068 0.000 0.951 1022 D CB 0.392 41.293 40.800 0.167 0.000 1.079 1022 D HN 0.375 nan 8.370 nan 0.000 0.509 1023 R N 2.699 123.209 120.500 0.018 0.000 2.586 1023 R HA 0.109 4.459 4.340 0.016 0.000 0.336 1023 R C 0.305 176.617 176.300 0.020 0.000 1.060 1023 R CA -0.563 55.567 56.100 0.050 0.000 1.079 1023 R CB 0.094 30.406 30.300 0.021 0.000 1.317 1023 R HN 0.251 nan 8.270 nan 0.000 0.568 1024 N N 2.234 120.896 118.700 -0.063 0.000 2.427 1024 N HA -0.043 4.707 4.740 0.016 0.000 0.269 1024 N C 0.986 176.440 175.510 -0.095 0.000 1.235 1024 N CA 0.204 53.136 53.050 -0.196 0.000 0.934 1024 N CB 0.644 38.748 38.487 -0.638 0.000 1.121 1024 N HN 0.258 nan 8.380 nan 0.000 0.480 1025 I N 3.132 123.691 120.570 -0.018 0.000 2.423 1025 I HA -0.291 3.888 4.170 0.016 0.000 0.254 1025 I C 1.757 177.885 176.117 0.018 0.000 1.151 1025 I CA 1.434 62.751 61.300 0.028 0.000 1.421 1025 I CB 0.010 38.039 38.000 0.049 0.000 1.079 1025 I HN 0.670 nan 8.210 nan 0.000 0.431 1026 T N -3.645 110.907 114.554 -0.003 0.000 3.055 1026 T HA -0.146 4.213 4.350 0.016 0.000 0.265 1026 T C 1.521 176.343 174.700 0.203 0.000 1.111 1026 T CA 1.028 63.174 62.100 0.076 0.000 1.118 1026 T CB -0.739 68.167 68.868 0.064 0.000 0.909 1026 T HN 0.549 nan 8.240 nan 0.000 0.501 1027 H N 0.039 119.144 119.070 0.059 0.000 2.551 1027 H HA 0.349 4.915 4.556 0.016 0.000 0.266 1027 H C 0.382 175.747 175.328 0.061 0.000 0.977 1027 H CA -0.557 55.523 56.048 0.053 0.000 1.163 1027 H CB 0.103 29.896 29.762 0.053 0.000 1.381 1027 H HN 0.297 nan 8.280 nan 0.000 0.581 1028 L N 2.048 123.389 121.223 0.197 0.000 2.426 1028 L HA 0.042 4.392 4.340 0.016 0.000 0.271 1028 L C 0.216 177.178 176.870 0.155 0.000 1.169 1028 L CA 0.177 55.112 54.840 0.158 0.000 0.836 1028 L CB 0.881 43.005 42.059 0.109 0.000 1.112 1028 L HN 0.210 nan 8.230 nan 0.000 0.465 1029 Q N 2.814 122.653 119.800 0.065 0.000 2.256 1029 Q HA 0.405 4.754 4.340 0.016 0.000 0.254 1029 Q C -1.322 174.684 176.000 0.009 0.000 0.916 1029 Q CA -0.379 55.386 55.803 -0.064 0.000 0.932 1029 Q CB 1.769 30.408 28.738 -0.166 0.000 1.207 1029 Q HN 0.476 nan 8.270 nan 0.000 0.426 1030 Y N -1.087 119.189 120.300 -0.040 0.000 2.715 1030 Y HA 0.733 5.293 4.550 0.016 0.000 0.331 1030 Y C -0.637 175.250 175.900 -0.021 0.000 1.197 1030 Y CA -1.658 56.426 58.100 -0.026 0.000 1.079 1030 Y CB 0.442 38.880 38.460 -0.037 0.000 1.298 1030 Y HN 0.717 nan 8.280 nan 0.000 0.477 1031 C N 0.126 119.553 119.300 0.211 0.000 2.486 1031 C HA 0.854 5.324 4.460 0.016 0.000 0.348 1031 C C 0.629 175.774 174.990 0.257 0.000 1.203 1031 C CA -0.185 58.898 59.018 0.109 0.000 1.911 1031 C CB 1.058 28.845 27.740 0.079 0.000 2.340 1031 C HN 1.307 nan 8.230 nan 0.000 0.511 1032 V N -1.710 118.290 119.914 0.144 0.000 2.915 1032 V HA 0.301 4.431 4.120 0.016 0.000 0.364 1032 V C 0.452 176.606 176.094 0.100 0.000 1.354 1032 V CA -0.327 62.066 62.300 0.154 0.000 1.213 1032 V CB -1.799 30.102 31.823 0.132 0.000 1.268 1032 V HN 0.990 nan 8.190 nan 0.000 0.557 1033 C N 1.886 121.243 119.300 0.094 0.000 2.679 1033 C HA 0.322 4.792 4.460 0.016 0.000 0.417 1033 C C 1.755 176.799 174.990 0.090 0.000 1.302 1033 C CA 0.381 59.445 59.018 0.077 0.000 1.973 1033 C CB 0.178 27.962 27.740 0.074 0.000 2.715 1033 C HN 0.851 nan 8.230 nan 0.000 0.628 1034 I N -0.458 120.154 120.570 0.070 0.000 4.082 1034 I HA 0.254 4.433 4.170 0.016 0.000 0.337 1034 I C 0.473 176.621 176.117 0.052 0.000 1.352 1034 I CA 0.185 61.528 61.300 0.072 0.000 1.097 1034 I CB -0.748 37.283 38.000 0.053 0.000 1.048 1034 I HN 0.638 nan 8.210 nan 0.000 0.393 1035 D N 0.834 121.260 120.400 0.044 0.000 2.570 1035 D HA 0.110 4.759 4.640 0.016 0.000 0.266 1035 D C 0.265 176.583 176.300 0.031 0.000 1.182 1035 D CA -0.027 53.983 54.000 0.018 0.000 1.088 1035 D CB -0.222 40.585 40.800 0.011 0.000 1.186 1035 D HN 0.191 nan 8.370 nan 0.000 0.618 1036 D N -1.069 119.341 120.400 0.017 0.000 2.434 1036 D HA 0.046 4.696 4.640 0.016 0.000 0.232 1036 D C -0.031 176.302 176.300 0.055 0.000 1.166 1036 D CA -0.623 53.397 54.000 0.033 0.000 0.830 1036 D CB -1.305 39.499 40.800 0.008 0.000 0.960 1036 D HN 0.410 nan 8.370 nan 0.000 0.497 1037 C N 0.351 119.685 119.300 0.057 0.000 4.209 1037 C HA -0.127 4.343 4.460 0.016 0.000 0.305 1037 C C 1.604 176.621 174.990 0.046 0.000 1.339 1037 C CA 0.538 59.591 59.018 0.058 0.000 2.062 1037 C CB -3.150 24.640 27.740 0.083 0.000 1.307 1037 C HN 0.443 nan 8.230 nan 0.000 0.706 1038 S N -1.056 114.661 115.700 0.028 0.000 2.505 1038 S HA 0.099 4.578 4.470 0.016 0.000 0.216 1038 S C 1.009 175.608 174.600 -0.001 0.000 1.018 1038 S CA 0.736 58.946 58.200 0.018 0.000 0.911 1038 S CB 0.354 63.564 63.200 0.016 0.000 0.818 1038 S HN 0.904 nan 8.310 nan 0.000 0.497 1039 S N 1.166 116.866 115.700 0.000 0.000 2.587 1039 S HA 0.166 4.646 4.470 0.016 0.000 0.260 1039 S C 1.212 175.797 174.600 -0.024 0.000 1.353 1039 S CA -0.049 58.145 58.200 -0.010 0.000 0.995 1039 S CB 1.014 64.212 63.200 -0.003 0.000 0.912 1039 S HN 0.188 nan 8.310 nan 0.000 0.568 1040 S N 1.203 116.884 115.700 -0.032 0.000 2.593 1040 S HA 0.132 4.612 4.470 0.016 0.000 0.217 1040 S C 1.086 175.661 174.600 -0.042 0.000 0.966 1040 S CA -0.010 58.162 58.200 -0.047 0.000 0.914 1040 S CB -0.634 62.538 63.200 -0.048 0.000 0.776 1040 S HN 0.726 nan 8.310 nan 0.000 0.523 1041 N N 0.883 119.565 118.700 -0.029 0.000 2.353 1041 N HA 0.053 4.803 4.740 0.016 0.000 0.185 1041 N C 0.459 175.953 175.510 -0.025 0.000 1.098 1041 N CA 0.121 53.155 53.050 -0.027 0.000 0.872 1041 N CB -0.375 38.102 38.487 -0.017 0.000 0.970 1041 N HN 0.372 nan 8.380 nan 0.000 0.467 1042 C N 2.367 121.657 119.300 -0.018 0.000 2.616 1042 C HA 0.023 4.493 4.460 0.016 0.000 0.402 1042 C C 2.238 177.212 174.990 -0.026 0.000 1.436 1042 C CA -0.457 58.558 59.018 -0.005 0.000 1.521 1042 C CB -0.993 26.754 27.740 0.012 0.000 2.413 1042 C HN 0.312 nan 8.230 nan 0.000 0.617 1043 M N 5.551 125.128 119.600 -0.038 0.000 2.108 1043 M HA -0.080 4.409 4.480 0.016 0.000 0.261 1043 M C 1.993 178.251 176.300 -0.071 0.000 1.066 1043 M CA 2.364 57.617 55.300 -0.080 0.000 1.107 1043 M CB -1.009 31.515 32.600 -0.128 0.000 1.356 1043 M HN 0.822 nan 8.290 nan 0.000 0.406 1044 C N -0.121 119.171 119.300 -0.014 0.000 2.440 1044 C HA 0.030 4.499 4.460 0.016 0.000 0.278 1044 C C 2.730 177.754 174.990 0.058 0.000 1.295 1044 C CA 0.685 59.726 59.018 0.038 0.000 1.738 1044 C CB -2.196 25.613 27.740 0.115 0.000 1.987 1044 C HN 0.769 nan 8.230 nan 0.000 0.492 1045 G N -0.287 108.528 108.800 0.024 0.000 2.402 1045 G HA2 -0.200 3.769 3.960 0.016 0.000 0.216 1045 G HA3 -0.200 3.769 3.960 0.016 0.000 0.216 1045 G C 1.574 176.448 174.900 -0.044 0.000 1.162 1045 G CA 0.475 45.568 45.100 -0.012 0.000 0.777 1045 G HN 0.650 nan 8.290 nan 0.000 0.539 1046 Q N -0.319 119.447 119.800 -0.058 0.000 2.124 1046 Q HA 0.062 4.412 4.340 0.016 0.000 0.202 1046 Q C 2.602 178.567 176.000 -0.058 0.000 0.977 1046 Q CA 0.761 56.523 55.803 -0.069 0.000 0.850 1046 Q CB -0.235 28.456 28.738 -0.079 0.000 0.901 1046 Q HN 0.423 nan 8.270 nan 0.000 0.429 1047 L N -0.001 121.163 121.223 -0.100 0.000 2.191 1047 L HA -0.139 4.211 4.340 0.016 0.000 0.212 1047 L C 1.673 178.573 176.870 0.050 0.000 1.103 1047 L CA 0.735 55.456 54.840 -0.198 0.000 0.769 1047 L CB -0.067 41.641 42.059 -0.585 0.000 0.908 1047 L HN 0.087 nan 8.230 nan 0.000 0.438 1048 S N -0.995 114.821 115.700 0.194 0.000 2.634 1048 S HA 0.174 4.653 4.470 0.016 0.000 0.221 1048 S C 1.194 176.000 174.600 0.344 0.000 0.952 1048 S CA 0.060 58.488 58.200 0.381 0.000 0.930 1048 S CB 0.332 63.757 63.200 0.376 0.000 0.780 1048 S HN 0.361 nan 8.310 nan 0.000 0.498 1049 M N -1.118 118.577 119.600 0.159 0.000 2.903 1049 M HA -0.238 4.252 4.480 0.016 0.000 0.180 1049 M C 0.395 176.629 176.300 -0.110 0.000 0.647 1049 M CA 1.506 56.867 55.300 0.102 0.000 0.688 1049 M CB -0.430 32.358 32.600 0.314 0.000 2.482 1049 M HN 0.437 nan 8.290 nan 0.000 0.275 1050 R N -0.363 119.963 120.500 -0.289 0.000 3.197 1050 R HA 0.283 4.633 4.340 0.016 0.000 0.261 1050 R C -1.484 174.366 176.300 -0.750 0.000 1.015 1050 R CA -0.249 55.518 56.100 -0.556 0.000 0.949 1050 R CB 0.897 30.721 30.300 -0.793 0.000 1.256 1050 R HN 0.376 nan 8.270 nan 0.000 0.514 1051 C N 4.212 123.256 119.300 -0.426 0.000 2.663 1051 C HA 0.216 4.686 4.460 0.016 0.000 0.398 1051 C C 0.619 175.373 174.990 -0.393 0.000 1.356 1051 C CA -0.277 58.573 59.018 -0.280 0.000 1.629 1051 C CB -1.093 26.602 27.740 -0.075 0.000 2.402 1051 C HN 0.802 nan 8.230 nan 0.000 0.598 1052 W N 3.938 125.113 121.300 -0.209 0.000 3.345 1052 W HA 0.256 4.925 4.660 0.015 0.000 0.282 1052 W C 0.214 176.598 176.519 -0.225 0.000 1.302 1052 W CA -0.567 56.661 57.345 -0.195 0.000 1.724 1052 W CB -0.462 28.905 29.460 -0.154 0.000 1.104 1052 W HN 0.609 nan 8.180 nan 0.000 0.694 1053 Y N 1.729 122.105 120.300 0.127 0.000 2.352 1053 Y HA 0.279 4.839 4.550 0.017 0.000 0.326 1053 Y C 0.740 176.679 175.900 0.064 0.000 1.166 1053 Y CA -1.989 56.160 58.100 0.082 0.000 1.182 1053 Y CB 0.507 39.014 38.460 0.079 0.000 1.216 1053 Y HN -0.091 nan 8.280 nan 0.000 0.474 1054 D N -0.177 120.370 120.400 0.244 0.000 2.569 1054 D HA 0.364 5.014 4.640 0.016 0.000 0.266 1054 D C 1.167 177.536 176.300 0.116 0.000 1.164 1054 D CA -0.310 53.777 54.000 0.145 0.000 1.071 1054 D CB 0.385 41.257 40.800 0.119 0.000 1.183 1054 D HN 0.416 nan 8.370 nan 0.000 0.613 1055 K N -0.473 119.974 120.400 0.079 0.000 2.160 1055 K HA -0.127 4.203 4.320 0.016 0.000 0.206 1055 K C 1.093 177.723 176.600 0.051 0.000 1.047 1055 K CA 1.980 58.301 56.287 0.057 0.000 0.930 1055 K CB -1.069 31.456 32.500 0.043 0.000 0.720 1055 K HN 0.612 nan 8.250 nan 0.000 0.450 1056 D N -0.620 119.816 120.400 0.061 0.000 2.460 1056 D HA 0.230 4.880 4.640 0.016 0.000 0.229 1056 D C 0.727 177.062 176.300 0.059 0.000 1.170 1056 D CA 0.537 54.569 54.000 0.054 0.000 0.827 1056 D CB -0.101 40.733 40.800 0.056 0.000 0.973 1056 D HN 0.557 nan 8.370 nan 0.000 0.496 1057 G N 2.033 110.863 108.800 0.051 0.000 2.258 1057 G HA2 -0.340 3.630 3.960 0.016 0.000 0.274 1057 G HA3 -0.340 3.630 3.960 0.016 0.000 0.274 1057 G C 0.311 175.284 174.900 0.123 0.000 1.021 1057 G CA 0.141 45.242 45.100 0.002 0.000 0.798 1057 G HN 0.299 nan 8.290 nan 0.000 0.507 1058 R N -0.934 119.683 120.500 0.194 0.000 2.664 1058 R HA 0.578 4.927 4.340 0.016 0.000 0.286 1058 R C 0.706 177.150 176.300 0.240 0.000 0.967 1058 R CA -1.057 55.184 56.100 0.235 0.000 0.933 1058 R CB 1.210 31.607 30.300 0.163 0.000 1.146 1058 R HN 0.193 nan 8.270 nan 0.000 0.468 1059 L N 3.754 125.058 121.223 0.136 0.000 2.499 1059 L HA 0.100 4.450 4.340 0.016 0.000 0.273 1059 L C 0.568 177.481 176.870 0.073 0.000 1.195 1059 L CA -0.010 54.791 54.840 -0.066 0.000 0.882 1059 L CB -0.054 41.693 42.059 -0.519 0.000 1.133 1059 L HN 0.352 nan 8.230 nan 0.000 0.483 1060 L N 4.957 126.281 121.223 0.168 0.000 2.482 1060 L HA 0.013 4.362 4.340 0.016 0.000 0.273 1060 L C -1.143 175.854 176.870 0.212 0.000 1.228 1060 L CA -1.249 53.713 54.840 0.203 0.000 0.827 1060 L CB -0.037 42.174 42.059 0.253 0.000 1.099 1060 L HN 0.449 nan 8.230 nan 0.000 0.494 1061 P HA -0.185 nan 4.420 nan 0.000 0.218 1061 P C 0.849 178.250 177.300 0.169 0.000 1.148 1061 P CA 1.042 64.229 63.100 0.146 0.000 0.822 1061 P CB 0.051 31.817 31.700 0.110 0.000 0.784 1062 E N -0.893 119.438 120.200 0.219 0.000 2.494 1062 E HA -0.076 4.283 4.350 0.016 0.000 0.193 1062 E C 0.126 176.856 176.600 0.217 0.000 1.074 1062 E CA -0.290 56.244 56.400 0.223 0.000 0.867 1062 E CB -0.892 28.962 29.700 0.257 0.000 0.924 1062 E HN 0.228 nan 8.360 nan 0.000 0.502 1063 F N 3.104 123.061 119.950 0.010 0.000 2.538 1063 F HA 0.092 4.629 4.527 0.017 0.000 0.371 1063 F C 0.674 176.297 175.800 -0.295 0.000 1.087 1063 F CA -0.588 57.207 58.000 -0.342 0.000 1.250 1063 F CB 0.570 39.384 39.000 -0.309 0.000 1.110 1063 F HN -0.174 nan 8.300 nan 0.000 0.570 1064 N N 7.118 125.233 118.700 -0.974 0.000 2.739 1064 N HA 0.036 4.786 4.740 0.016 0.000 0.266 1064 N C 0.664 175.851 175.510 -0.538 0.000 1.168 1064 N CA 0.084 52.785 53.050 -0.582 0.000 1.055 1064 N CB 0.233 38.416 38.487 -0.506 0.000 1.393 1064 N HN 0.827 nan 8.380 nan 0.000 0.514 1065 M N 0.950 120.445 119.600 -0.175 0.000 2.630 1065 M HA -0.051 4.439 4.480 0.016 0.000 0.254 1065 M C 1.709 178.014 176.300 0.008 0.000 1.092 1065 M CA 0.482 55.796 55.300 0.024 0.000 1.087 1065 M CB 0.181 32.884 32.600 0.171 0.000 1.453 1065 M HN 0.490 nan 8.290 nan 0.000 0.509 1066 A N 0.028 122.820 122.820 -0.047 0.000 1.935 1066 A HA -0.022 4.307 4.320 0.016 0.000 0.214 1066 A C 1.144 178.712 177.584 -0.027 0.000 1.178 1066 A CA 0.918 52.948 52.037 -0.011 0.000 0.640 1066 A CB 0.098 19.088 19.000 -0.017 0.000 0.825 1066 A HN 0.471 nan 8.150 nan 0.000 0.447 1067 E N 0.233 120.372 120.200 -0.102 0.000 3.117 1067 E HA 0.288 4.648 4.350 0.016 0.000 0.262 1067 E C -2.962 173.507 176.600 -0.220 0.000 1.202 1067 E CA -2.029 54.309 56.400 -0.103 0.000 0.853 1067 E CB 1.041 30.693 29.700 -0.080 0.000 1.426 1067 E HN 0.130 nan 8.360 nan 0.000 0.387 1068 P HA 0.079 nan 4.420 nan 0.000 0.265 1068 P C -2.433 174.710 177.300 -0.262 0.000 1.193 1068 P CA -0.639 62.237 63.100 -0.372 0.000 0.765 1068 P CB 0.248 31.917 31.700 -0.051 0.000 0.823 1069 P HA 0.237 nan 4.420 nan 0.000 0.281 1069 P C -0.634 176.687 177.300 0.034 0.000 1.264 1069 P CA -0.459 62.570 63.100 -0.117 0.000 0.824 1069 P CB 0.950 32.580 31.700 -0.116 0.000 1.092 1070 L N 1.307 122.619 121.223 0.148 0.000 2.410 1070 L HA 0.257 4.607 4.340 0.016 0.000 0.273 1070 L C 0.709 177.719 176.870 0.233 0.000 1.152 1070 L CA -0.140 54.813 54.840 0.188 0.000 0.855 1070 L CB -0.174 42.069 42.059 0.308 0.000 1.129 1070 L HN 0.223 nan 8.230 nan 0.000 0.463 1071 I N 3.424 124.059 120.570 0.109 0.000 2.354 1071 I HA 0.249 4.428 4.170 0.016 0.000 0.292 1071 I C -0.705 175.445 176.117 0.055 0.000 0.989 1071 I CA -0.204 61.194 61.300 0.164 0.000 1.188 1071 I CB 1.166 39.229 38.000 0.105 0.000 1.342 1071 I HN 0.371 nan 8.210 nan 0.000 0.457 1072 F N 5.210 125.301 119.950 0.235 0.000 2.325 1072 F HA 0.332 4.869 4.527 0.017 0.000 0.369 1072 F C 0.773 176.684 175.800 0.185 0.000 1.095 1072 F CA -0.593 57.539 58.000 0.220 0.000 1.082 1072 F CB 0.760 39.850 39.000 0.149 0.000 1.289 1072 F HN 0.432 nan 8.300 nan 0.000 0.462 1073 E N 1.355 121.731 120.200 0.293 0.000 2.369 1073 E HA 0.226 4.586 4.350 0.016 0.000 0.255 1073 E C -0.406 176.330 176.600 0.227 0.000 1.172 1073 E CA -0.644 55.912 56.400 0.261 0.000 0.932 1073 E CB 0.964 30.780 29.700 0.193 0.000 1.040 1073 E HN 0.456 nan 8.360 nan 0.000 0.454 1074 C N 1.746 121.157 119.300 0.185 0.000 2.657 1074 C HA 0.153 4.622 4.460 0.016 0.000 0.404 1074 C C 0.633 175.706 174.990 0.138 0.000 1.291 1074 C CA -0.380 58.732 59.018 0.157 0.000 2.218 1074 C CB -0.848 26.975 27.740 0.139 0.000 2.687 1074 C HN 0.774 nan 8.230 nan 0.000 0.634 1075 N N 0.070 118.841 118.700 0.119 0.000 2.966 1075 N HA 0.337 5.087 4.740 0.016 0.000 0.314 1075 N C 0.597 176.142 175.510 0.057 0.000 1.397 1075 N CA -0.695 52.422 53.050 0.111 0.000 0.776 1075 N CB 0.159 38.684 38.487 0.063 0.000 1.576 1075 N HN 0.741 nan 8.380 nan 0.000 0.592 1076 H N -2.270 116.812 119.070 0.021 0.000 2.545 1076 H HA 0.201 4.768 4.556 0.017 0.000 0.282 1076 H C 0.996 176.285 175.328 -0.065 0.000 1.020 1076 H CA 1.090 57.124 56.048 -0.024 0.000 1.243 1076 H CB -0.476 29.270 29.762 -0.027 0.000 1.377 1076 H HN 0.642 nan 8.280 nan 0.000 0.581 1077 A N 1.114 123.678 122.820 -0.427 0.000 2.072 1077 A HA 0.100 4.429 4.320 0.016 0.000 0.216 1077 A C 1.341 178.666 177.584 -0.432 0.000 1.156 1077 A CA 0.004 51.783 52.037 -0.430 0.000 0.701 1077 A CB -0.386 18.386 19.000 -0.381 0.000 0.816 1077 A HN 0.438 nan 8.150 nan 0.000 0.458 1078 C N 0.630 119.849 119.300 -0.135 0.000 2.700 1078 C HA 0.311 4.781 4.460 0.016 0.000 0.397 1078 C C 2.245 177.213 174.990 -0.036 0.000 1.301 1078 C CA 0.410 59.439 59.018 0.019 0.000 2.219 1078 C CB 0.777 28.582 27.740 0.108 0.000 2.699 1078 C HN 0.663 nan 8.230 nan 0.000 0.669 1079 S N -0.211 115.512 115.700 0.038 0.000 2.558 1079 S HA 0.009 4.489 4.470 0.016 0.000 0.217 1079 S C 0.702 175.346 174.600 0.073 0.000 0.975 1079 S CA 0.076 58.291 58.200 0.024 0.000 0.912 1079 S CB -0.781 62.456 63.200 0.062 0.000 0.776 1079 S HN 0.930 nan 8.310 nan 0.000 0.526 1080 C N -0.222 119.148 119.300 0.117 0.000 2.553 1080 C HA 0.702 5.171 4.460 0.016 0.000 0.345 1080 C C 0.442 175.557 174.990 0.210 0.000 1.369 1080 C CA -1.565 57.580 59.018 0.212 0.000 2.447 1080 C CB -1.054 26.797 27.740 0.185 0.000 2.358 1080 C HN 0.544 nan 8.230 nan 0.000 0.676 1081 W N -0.073 121.244 121.300 0.027 0.000 2.215 1081 W HA 0.550 5.219 4.660 0.016 0.000 0.342 1081 W C 1.708 178.243 176.519 0.027 0.000 1.237 1081 W CA -0.356 57.003 57.345 0.023 0.000 1.283 1081 W CB 0.286 29.757 29.460 0.019 0.000 1.131 1081 W HN 0.740 nan 8.180 nan 0.000 0.606 1082 R N 2.018 122.632 120.500 0.190 0.000 2.249 1082 R HA -0.180 4.170 4.340 0.016 0.000 0.230 1082 R C 1.156 177.538 176.300 0.138 0.000 1.121 1082 R CA 1.775 57.947 56.100 0.120 0.000 0.997 1082 R CB -0.679 29.660 30.300 0.065 0.000 0.867 1082 R HN 0.524 nan 8.270 nan 0.000 0.465 1083 N N -0.682 118.136 118.700 0.197 0.000 2.235 1083 N HA -0.011 4.739 4.740 0.016 0.000 0.209 1083 N C 0.216 175.790 175.510 0.107 0.000 1.122 1083 N CA 0.157 53.286 53.050 0.131 0.000 0.845 1083 N CB -1.154 37.408 38.487 0.125 0.000 1.004 1083 N HN 0.307 nan 8.380 nan 0.000 0.499 1084 C N -0.133 119.246 119.300 0.133 0.000 2.758 1084 C HA 0.293 4.762 4.460 0.016 0.000 0.371 1084 C C 2.064 177.102 174.990 0.079 0.000 1.342 1084 C CA -0.715 58.368 59.018 0.108 0.000 2.257 1084 C CB 0.548 28.367 27.740 0.132 0.000 2.621 1084 C HN 0.575 nan 8.230 nan 0.000 0.730 1085 R N 0.954 121.502 120.500 0.079 0.000 2.115 1085 R HA -0.079 4.271 4.340 0.016 0.000 0.230 1085 R C 1.221 177.596 176.300 0.124 0.000 1.111 1085 R CA 1.663 57.814 56.100 0.084 0.000 0.976 1085 R CB -0.433 29.922 30.300 0.092 0.000 0.870 1085 R HN 0.868 nan 8.270 nan 0.000 0.445 1086 N N 1.062 119.859 118.700 0.161 0.000 2.652 1086 N HA 0.003 4.752 4.740 0.016 0.000 0.259 1086 N C -1.171 174.452 175.510 0.188 0.000 1.240 1086 N CA 0.159 53.363 53.050 0.256 0.000 0.951 1086 N CB 0.052 38.669 38.487 0.217 0.000 1.281 1086 N HN 0.123 nan 8.380 nan 0.000 0.507 1087 R N -0.643 119.881 120.500 0.039 0.000 2.539 1087 R HA 0.341 4.690 4.340 0.016 0.000 0.295 1087 R C -0.411 175.764 176.300 -0.209 0.000 1.138 1087 R CA -0.454 55.625 56.100 -0.035 0.000 0.936 1087 R CB 1.484 31.790 30.300 0.011 0.000 1.182 1087 R HN -0.038 nan 8.270 nan 0.000 0.459 1088 V N 1.069 120.779 119.914 -0.340 0.000 3.658 1088 V HA -0.011 4.119 4.120 0.016 0.000 0.197 1088 V C 1.605 177.447 176.094 -0.420 0.000 1.295 1088 V CA 0.153 62.190 62.300 -0.438 0.000 1.298 1088 V CB 0.255 31.582 31.823 -0.825 0.000 1.347 1088 V HN 0.454 nan 8.190 nan 0.000 0.548 1089 V N 2.365 121.958 119.914 -0.535 0.000 2.568 1089 V HA -0.289 3.840 4.120 0.016 0.000 0.253 1089 V C 2.476 178.282 176.094 -0.479 0.000 1.072 1089 V CA 2.469 64.225 62.300 -0.907 0.000 1.084 1089 V CB -1.115 30.301 31.823 -0.678 0.000 0.676 1089 V HN 0.845 nan 8.190 nan 0.000 0.469 1090 Q N -0.165 119.488 119.800 -0.246 0.000 2.515 1090 Q HA -0.065 4.285 4.340 0.016 0.000 0.212 1090 Q C 1.186 177.140 176.000 -0.077 0.000 0.970 1090 Q CA 0.963 56.693 55.803 -0.122 0.000 0.941 1090 Q CB -0.333 28.372 28.738 -0.055 0.000 0.998 1090 Q HN 0.583 nan 8.270 nan 0.000 0.518 1091 N N 0.719 119.363 118.700 -0.092 0.000 2.280 1091 N HA 0.136 4.886 4.740 0.016 0.000 0.192 1091 N C 0.615 176.151 175.510 0.043 0.000 1.109 1091 N CA 1.005 54.043 53.050 -0.020 0.000 0.855 1091 N CB 1.048 39.523 38.487 -0.020 0.000 0.974 1091 N HN 0.430 nan 8.380 nan 0.000 0.482 1092 G N 1.064 109.913 108.800 0.082 0.000 2.693 1092 G HA2 -0.270 3.700 3.960 0.016 0.000 0.226 1092 G HA3 -0.270 3.700 3.960 0.016 0.000 0.226 1092 G C -0.433 174.638 174.900 0.286 0.000 1.354 1092 G CA -0.700 44.521 45.100 0.201 0.000 0.873 1092 G HN 0.195 nan 8.290 nan 0.000 0.562 1093 L N 0.657 121.984 121.223 0.173 0.000 2.525 1093 L HA 0.403 4.753 4.340 0.016 0.000 0.278 1093 L C 2.011 178.913 176.870 0.055 0.000 1.218 1093 L CA 1.320 56.200 54.840 0.067 0.000 0.878 1093 L CB 0.277 42.360 42.059 0.040 0.000 1.127 1093 L HN 1.212 nan 8.230 nan 0.000 0.492 1094 R N 2.724 123.232 120.500 0.013 0.000 2.556 1094 R HA 0.537 4.887 4.340 0.016 0.000 0.276 1094 R C 0.334 176.630 176.300 -0.007 0.000 0.931 1094 R CA 0.545 56.657 56.100 0.021 0.000 1.061 1094 R CB 0.145 30.474 30.300 0.048 0.000 1.432 1094 R HN 0.718 nan 8.270 nan 0.000 0.547 1095 A N 1.079 123.874 122.820 -0.041 0.000 2.312 1095 A HA 0.715 5.044 4.320 0.016 0.000 0.326 1095 A C -0.369 177.200 177.584 -0.026 0.000 1.172 1095 A CA -0.734 51.279 52.037 -0.041 0.000 0.821 1095 A CB 0.507 19.463 19.000 -0.074 0.000 1.166 1095 A HN 0.452 nan 8.150 nan 0.000 0.493 1096 R N 2.036 122.527 120.500 -0.015 0.000 2.248 1096 R HA 0.396 4.745 4.340 0.016 0.000 0.337 1096 R C -0.695 175.603 176.300 -0.004 0.000 1.106 1096 R CA 0.076 56.171 56.100 -0.007 0.000 0.959 1096 R CB 0.102 30.398 30.300 -0.006 0.000 1.075 1096 R HN 0.625 nan 8.270 nan 0.000 0.480 1097 L N 1.570 122.796 121.223 0.006 0.000 2.376 1097 L HA 0.520 4.869 4.340 0.016 0.000 0.267 1097 L C 0.009 176.902 176.870 0.039 0.000 1.035 1097 L CA -0.939 53.915 54.840 0.024 0.000 0.800 1097 L CB 1.312 43.392 42.059 0.035 0.000 1.290 1097 L HN 0.499 nan 8.230 nan 0.000 0.462 1098 Q N 1.275 121.118 119.800 0.071 0.000 2.327 1098 Q HA 0.328 4.677 4.340 0.016 0.000 0.265 1098 Q C -1.976 174.125 176.000 0.167 0.000 0.993 1098 Q CA -0.770 55.087 55.803 0.090 0.000 0.885 1098 Q CB 2.766 31.542 28.738 0.065 0.000 1.379 1098 Q HN 0.461 nan 8.270 nan 0.000 0.408 1099 L N 5.405 126.700 121.223 0.120 0.000 2.305 1099 L HA 0.520 4.870 4.340 0.016 0.000 0.281 1099 L C -1.451 175.566 176.870 0.245 0.000 1.085 1099 L CA 0.143 55.035 54.840 0.086 0.000 0.813 1099 L CB 0.403 42.365 42.059 -0.160 0.000 1.157 1099 L HN 0.599 nan 8.230 nan 0.000 0.436 1100 Y N 2.621 123.019 120.300 0.163 0.000 2.597 1100 Y HA 0.729 5.287 4.550 0.015 0.000 0.340 1100 Y C -0.879 175.137 175.900 0.194 0.000 1.097 1100 Y CA -1.550 56.671 58.100 0.201 0.000 1.037 1100 Y CB 0.880 39.384 38.460 0.075 0.000 1.305 1100 Y HN 0.626 nan 8.280 nan 0.000 0.463 1101 R N 2.292 122.704 120.500 -0.147 0.000 2.234 1101 R HA 0.411 4.761 4.340 0.016 0.000 0.324 1101 R C -0.263 175.823 176.300 -0.356 0.000 1.054 1101 R CA 0.118 55.828 56.100 -0.650 0.000 0.912 1101 R CB 0.438 30.197 30.300 -0.901 0.000 1.030 1101 R HN 0.973 nan 8.270 nan 0.000 0.455 1102 T N 0.559 114.853 114.554 -0.433 0.000 2.810 1102 T HA 0.387 4.746 4.350 0.016 0.000 0.277 1102 T C 1.470 176.090 174.700 -0.133 0.000 0.973 1102 T CA 0.083 62.084 62.100 -0.165 0.000 0.949 1102 T CB 1.028 69.799 68.868 -0.161 0.000 1.075 1102 T HN 0.624 nan 8.240 nan 0.000 0.537 1103 R N 0.044 120.513 120.500 -0.052 0.000 2.056 1103 R HA 0.271 4.620 4.340 0.016 0.000 0.227 1103 R C 1.607 177.859 176.300 -0.081 0.000 1.149 1103 R CA 1.908 57.973 56.100 -0.059 0.000 0.937 1103 R CB -1.758 28.528 30.300 -0.023 0.000 0.835 1103 R HN 1.111 nan 8.270 nan 0.000 0.430 1104 D N -1.296 119.064 120.400 -0.067 0.000 2.552 1104 D HA 0.633 5.283 4.640 0.016 0.000 0.285 1104 D C -0.088 176.165 176.300 -0.079 0.000 1.206 1104 D CA 0.148 54.105 54.000 -0.071 0.000 0.826 1104 D CB 0.173 40.945 40.800 -0.047 0.000 1.179 1104 D HN 0.414 nan 8.370 nan 0.000 0.508 1105 M N 0.861 120.397 119.600 -0.107 0.000 5.838 1105 M HA 0.398 4.887 4.480 0.016 0.000 0.687 1105 M C 0.770 177.000 176.300 -0.116 0.000 2.467 1105 M CA 0.613 55.849 55.300 -0.106 0.000 0.221 1105 M CB 0.030 32.586 32.600 -0.074 0.000 1.448 1105 M HN 1.130 nan 8.290 nan 0.000 0.731 1106 G N 1.551 110.266 108.800 -0.142 0.000 2.581 1106 G HA2 -0.314 3.655 3.960 0.016 0.000 0.291 1106 G HA3 -0.314 3.655 3.960 0.016 0.000 0.291 1106 G C -0.728 174.024 174.900 -0.246 0.000 1.277 1106 G CA 0.501 45.515 45.100 -0.143 0.000 0.959 1106 G HN 0.585 nan 8.290 nan 0.000 0.554 1107 W N 0.204 121.428 121.300 -0.126 0.000 2.283 1107 W HA 0.599 5.273 4.660 0.025 0.000 0.341 1107 W C 0.799 177.151 176.519 -0.278 0.000 1.206 1107 W CA 0.594 57.777 57.345 -0.270 0.000 1.294 1107 W CB 1.312 30.572 29.460 -0.333 0.000 1.154 1107 W HN 0.958 nan 8.180 nan 0.000 0.613 1108 G N -0.461 108.176 108.800 -0.272 0.000 2.708 1108 G HA2 0.659 4.628 3.960 0.016 0.000 0.289 1108 G HA3 0.659 4.628 3.960 0.016 0.000 0.289 1108 G C -2.141 172.701 174.900 -0.097 0.000 1.416 1108 G CA -0.864 44.103 45.100 -0.223 0.000 0.829 1108 G HN 0.309 nan 8.290 nan 0.000 0.480 1109 V N 0.325 120.355 119.914 0.194 0.000 2.680 1109 V HA 0.825 4.955 4.120 0.016 0.000 0.309 1109 V C 0.027 176.326 176.094 0.341 0.000 1.052 1109 V CA -0.821 61.654 62.300 0.291 0.000 0.908 1109 V CB 1.599 33.549 31.823 0.211 0.000 1.001 1109 V HN 1.110 nan 8.190 nan 0.000 0.431 1110 R N 1.575 122.236 120.500 0.268 0.000 2.799 1110 R HA 0.764 5.113 4.340 0.016 0.000 0.270 1110 R C -0.949 175.368 176.300 0.030 0.000 1.010 1110 R CA -0.565 55.595 56.100 0.099 0.000 0.916 1110 R CB 1.912 32.165 30.300 -0.079 0.000 1.228 1110 R HN 0.555 nan 8.270 nan 0.000 0.469 1111 S N 0.634 116.328 115.700 -0.010 0.000 2.554 1111 S HA 0.341 4.820 4.470 0.016 0.000 0.278 1111 S C 0.605 175.184 174.600 -0.035 0.000 1.242 1111 S CA -0.902 57.288 58.200 -0.018 0.000 1.051 1111 S CB 0.700 63.888 63.200 -0.021 0.000 0.986 1111 S HN 0.605 nan 8.310 nan 0.000 0.502 1112 L N 3.605 124.813 121.223 -0.026 0.000 2.607 1112 L HA 0.264 4.613 4.340 0.016 0.000 0.228 1112 L C 0.878 177.733 176.870 -0.025 0.000 1.123 1112 L CA -0.100 54.721 54.840 -0.031 0.000 0.890 1112 L CB -0.270 41.776 42.059 -0.022 0.000 1.103 1112 L HN 0.717 nan 8.230 nan 0.000 0.468 1113 Q N -2.047 117.740 119.800 -0.021 0.000 2.587 1113 Q HA 0.387 4.737 4.340 0.016 0.000 0.293 1113 Q C -1.361 174.630 176.000 -0.014 0.000 1.083 1113 Q CA -1.056 54.738 55.803 -0.015 0.000 0.792 1113 Q CB 1.760 30.492 28.738 -0.010 0.000 1.484 1113 Q HN -0.127 nan 8.270 nan 0.000 0.446 1114 D N 0.913 121.309 120.400 -0.008 0.000 2.256 1114 D HA 0.420 5.070 4.640 0.016 0.000 0.250 1114 D C -0.577 175.724 176.300 0.002 0.000 1.093 1114 D CA -0.028 53.970 54.000 -0.004 0.000 0.882 1114 D CB 1.256 42.056 40.800 -0.000 0.000 1.185 1114 D HN 0.401 nan 8.370 nan 0.000 0.437 1115 I N 3.503 124.075 120.570 0.004 0.000 2.382 1115 I HA 0.206 4.385 4.170 0.016 0.000 0.285 1115 I C -2.340 173.795 176.117 0.029 0.000 1.007 1115 I CA -2.106 59.202 61.300 0.013 0.000 1.142 1115 I CB 2.003 40.005 38.000 0.004 0.000 1.289 1115 I HN -0.065 nan 8.210 nan 0.000 0.453 1116 P HA 0.067 nan 4.420 nan 0.000 0.269 1116 P C -2.426 174.915 177.300 0.069 0.000 1.217 1116 P CA -0.822 62.308 63.100 0.051 0.000 0.783 1116 P CB -0.146 31.588 31.700 0.056 0.000 0.898 1117 P HA 0.044 nan 4.420 nan 0.000 0.271 1117 P C 0.499 177.869 177.300 0.116 0.000 1.216 1117 P CA 0.578 63.732 63.100 0.090 0.000 0.776 1117 P CB 0.350 32.096 31.700 0.078 0.000 0.881 1118 G N 1.354 110.243 108.800 0.148 0.000 2.137 1118 G HA2 -0.161 3.808 3.960 0.016 0.000 0.237 1118 G HA3 -0.161 3.808 3.960 0.016 0.000 0.237 1118 G C -0.018 175.061 174.900 0.298 0.000 1.002 1118 G CA -0.096 45.106 45.100 0.171 0.000 0.702 1118 G HN 0.649 nan 8.290 nan 0.000 0.515 1119 T N 0.693 115.416 114.554 0.282 0.000 2.829 1119 T HA 0.505 4.864 4.350 0.016 0.000 0.282 1119 T C -0.134 174.689 174.700 0.204 0.000 0.990 1119 T CA -0.439 61.813 62.100 0.254 0.000 1.028 1119 T CB 1.496 70.436 68.868 0.120 0.000 0.951 1119 T HN 0.595 nan 8.240 nan 0.000 0.460 1120 F N 4.529 124.441 119.950 -0.063 0.000 2.541 1120 F HA 0.290 4.825 4.527 0.014 0.000 0.378 1120 F C 0.683 176.338 175.800 -0.241 0.000 1.068 1120 F CA -0.297 57.380 58.000 -0.537 0.000 1.199 1120 F CB 0.182 38.863 39.000 -0.531 0.000 1.091 1120 F HN 0.329 nan 8.300 nan 0.000 0.555 1121 V N 4.898 124.297 119.914 -0.858 0.000 2.490 1121 V HA 0.061 4.190 4.120 0.016 0.000 0.238 1121 V C 0.640 176.206 176.094 -0.881 0.000 1.056 1121 V CA 1.187 63.101 62.300 -0.642 0.000 1.075 1121 V CB 0.003 31.668 31.823 -0.264 0.000 0.746 1121 V HN 0.997 nan 8.190 nan 0.000 0.479 1122 C N -1.543 117.263 119.300 -0.824 0.000 3.306 1122 C HA 0.683 5.153 4.460 0.016 0.000 0.335 1122 C C -0.783 174.162 174.990 -0.075 0.000 1.382 1122 C CA -1.070 57.671 59.018 -0.462 0.000 1.254 1122 C CB 1.402 29.077 27.740 -0.108 0.000 1.555 1122 C HN 0.490 nan 8.230 nan 0.000 0.463 1123 E N -0.180 120.074 120.200 0.090 0.000 2.202 1123 E HA 0.399 4.759 4.350 0.016 0.000 0.272 1123 E C -1.763 174.829 176.600 -0.015 0.000 0.951 1123 E CA -0.491 55.946 56.400 0.062 0.000 0.813 1123 E CB 1.390 31.145 29.700 0.091 0.000 1.151 1123 E HN 0.740 nan 8.360 nan 0.000 0.398 1124 Y N 4.275 124.396 120.300 -0.299 0.000 2.600 1124 Y HA 0.244 4.806 4.550 0.020 0.000 0.351 1124 Y C -0.996 174.772 175.900 -0.220 0.000 1.042 1124 Y CA -0.280 57.671 58.100 -0.248 0.000 1.333 1124 Y CB 0.308 38.428 38.460 -0.568 0.000 1.172 1124 Y HN 0.173 nan 8.280 nan 0.000 0.517 1125 V N 5.760 125.490 119.914 -0.306 0.000 2.532 1125 V HA 0.879 5.009 4.120 0.016 0.000 0.295 1125 V C 0.418 176.369 176.094 -0.238 0.000 1.041 1125 V CA 0.214 62.385 62.300 -0.215 0.000 0.926 1125 V CB 1.084 32.786 31.823 -0.201 0.000 0.992 1125 V HN 0.938 nan 8.190 nan 0.000 0.457 1126 G N 2.858 111.601 108.800 -0.094 0.000 2.450 1126 G HA2 0.331 4.300 3.960 0.016 0.000 0.273 1126 G HA3 0.331 4.300 3.960 0.016 0.000 0.273 1126 G C -1.290 173.633 174.900 0.039 0.000 1.221 1126 G CA -0.519 44.569 45.100 -0.021 0.000 0.900 1126 G HN 0.599 nan 8.290 nan 0.000 0.483 1127 E N 0.236 120.509 120.200 0.121 0.000 2.130 1127 E HA 0.413 4.773 4.350 0.016 0.000 0.284 1127 E C -0.812 175.854 176.600 0.110 0.000 1.018 1127 E CA -0.642 55.822 56.400 0.107 0.000 0.817 1127 E CB 1.067 30.909 29.700 0.237 0.000 1.078 1127 E HN 0.348 nan 8.360 nan 0.000 0.396 1128 L N 7.588 128.842 121.223 0.051 0.000 2.361 1128 L HA 0.311 4.661 4.340 0.016 0.000 0.278 1128 L C -0.526 176.429 176.870 0.141 0.000 1.113 1128 L CA 0.259 55.153 54.840 0.090 0.000 0.849 1128 L CB 0.238 42.282 42.059 -0.026 0.000 1.155 1128 L HN 0.493 nan 8.230 nan 0.000 0.452 1129 I N 1.190 121.908 120.570 0.246 0.000 3.074 1129 I HA 0.715 4.895 4.170 0.016 0.000 0.310 1129 I C -0.132 176.216 176.117 0.386 0.000 1.153 1129 I CA -0.780 60.680 61.300 0.266 0.000 0.993 1129 I CB 2.122 40.236 38.000 0.191 0.000 1.237 1129 I HN 0.592 nan 8.210 nan 0.000 0.443 1130 S N 0.723 116.591 115.700 0.280 0.000 2.632 1130 S HA 0.146 4.626 4.470 0.016 0.000 0.267 1130 S C 0.542 175.107 174.600 -0.057 0.000 1.276 1130 S CA 0.232 58.455 58.200 0.039 0.000 0.998 1130 S CB 1.527 64.745 63.200 0.029 0.000 0.953 1130 S HN 0.871 nan 8.310 nan 0.000 0.547 1131 D N 1.213 121.483 120.400 -0.216 0.000 2.104 1131 D HA -0.176 4.474 4.640 0.016 0.000 0.194 1131 D C 2.164 178.432 176.300 -0.054 0.000 0.994 1131 D CA 2.122 56.049 54.000 -0.121 0.000 0.830 1131 D CB -0.348 40.353 40.800 -0.165 0.000 0.959 1131 D HN 0.653 nan 8.370 nan 0.000 0.452 1132 S N -0.572 115.094 115.700 -0.056 0.000 2.402 1132 S HA -0.198 4.282 4.470 0.016 0.000 0.229 1132 S C 1.971 176.577 174.600 0.009 0.000 1.021 1132 S CA 1.222 59.410 58.200 -0.020 0.000 0.974 1132 S CB -0.407 62.782 63.200 -0.017 0.000 0.800 1132 S HN 0.271 nan 8.310 nan 0.000 0.484 1133 E N 2.465 122.680 120.200 0.025 0.000 2.106 1133 E HA 0.092 4.451 4.350 0.016 0.000 0.192 1133 E C 2.001 178.639 176.600 0.063 0.000 0.984 1133 E CA 1.326 57.757 56.400 0.053 0.000 0.806 1133 E CB -0.864 28.882 29.700 0.078 0.000 0.750 1133 E HN 0.573 nan 8.360 nan 0.000 0.458 1134 A N 0.489 123.345 122.820 0.060 0.000 1.930 1134 A HA -0.155 4.175 4.320 0.016 0.000 0.217 1134 A C 1.974 179.585 177.584 0.046 0.000 1.175 1134 A CA 1.726 53.804 52.037 0.068 0.000 0.627 1134 A CB -0.753 18.284 19.000 0.061 0.000 0.815 1134 A HN 0.326 nan 8.150 nan 0.000 0.443 1135 D N -0.715 119.699 120.400 0.024 0.000 2.392 1135 D HA -0.031 4.618 4.640 0.016 0.000 0.228 1135 D C 1.390 177.702 176.300 0.019 0.000 1.003 1135 D CA 1.182 55.190 54.000 0.013 0.000 0.917 1135 D CB 0.089 40.889 40.800 -0.001 0.000 0.890 1135 D HN 0.357 nan 8.370 nan 0.000 0.532 1136 V N -3.442 116.492 119.914 0.033 0.000 3.556 1136 V HA 0.379 4.509 4.120 0.016 0.000 0.287 1136 V C 0.597 176.722 176.094 0.052 0.000 1.422 1136 V CA -0.497 61.824 62.300 0.036 0.000 1.038 1136 V CB -0.104 31.740 31.823 0.034 0.000 0.850 1136 V HN -0.130 nan 8.190 nan 0.000 0.437 1137 R N 1.507 122.049 120.500 0.069 0.000 2.265 1137 R HA 0.372 4.722 4.340 0.016 0.000 0.314 1137 R C 0.609 176.954 176.300 0.075 0.000 1.053 1137 R CA -0.068 56.091 56.100 0.099 0.000 0.931 1137 R CB 1.376 31.760 30.300 0.141 0.000 1.024 1137 R HN 0.484 nan 8.270 nan 0.000 0.457 1138 E N 1.970 122.218 120.200 0.079 0.000 2.112 1138 E HA -0.105 4.254 4.350 0.016 0.000 0.190 1138 E C 0.401 177.031 176.600 0.050 0.000 0.979 1138 E CA 0.917 57.349 56.400 0.053 0.000 0.814 1138 E CB 0.282 30.014 29.700 0.053 0.000 0.762 1138 E HN 0.718 nan 8.360 nan 0.000 0.460 1139 E N 2.830 123.075 120.200 0.076 0.000 1.996 1139 E HA 0.024 4.383 4.350 0.016 0.000 0.280 1139 E C -0.171 176.473 176.600 0.074 0.000 1.092 1139 E CA -0.176 56.264 56.400 0.067 0.000 0.862 1139 E CB -0.191 29.539 29.700 0.049 0.000 1.066 1139 E HN 0.256 nan 8.360 nan 0.000 0.396 1140 D N 0.652 121.077 120.400 0.041 0.000 2.440 1140 D HA 0.053 4.702 4.640 0.016 0.000 0.216 1140 D C 0.776 177.086 176.300 0.016 0.000 1.150 1140 D CA 0.180 54.200 54.000 0.034 0.000 0.832 1140 D CB 0.276 41.071 40.800 -0.009 0.000 0.992 1140 D HN 0.250 nan 8.370 nan 0.000 0.502 1141 S N -0.423 115.270 115.700 -0.013 0.000 2.481 1141 S HA -0.035 4.445 4.470 0.016 0.000 0.231 1141 S C 0.403 174.834 174.600 -0.282 0.000 0.996 1141 S CA 0.308 58.441 58.200 -0.112 0.000 0.942 1141 S CB -0.323 62.732 63.200 -0.241 0.000 0.768 1141 S HN 0.383 nan 8.310 nan 0.000 0.520 1142 Y N 0.820 121.139 120.300 0.032 0.000 2.607 1142 Y HA 0.441 5.003 4.550 0.020 0.000 0.266 1142 Y C 0.438 176.426 175.900 0.148 0.000 1.178 1142 Y CA -0.524 57.606 58.100 0.050 0.000 1.226 1142 Y CB -0.106 38.321 38.460 -0.056 0.000 1.144 1142 Y HN 0.088 nan 8.280 nan 0.000 0.528 1143 L N -0.150 121.191 121.223 0.196 0.000 2.456 1143 L HA 0.289 4.638 4.340 0.016 0.000 0.257 1143 L C -0.913 176.033 176.870 0.128 0.000 1.162 1143 L CA -0.369 54.581 54.840 0.182 0.000 0.808 1143 L CB 0.924 43.045 42.059 0.103 0.000 1.136 1143 L HN 0.088 nan 8.230 nan 0.000 0.466 1144 F N 0.466 120.395 119.950 -0.036 0.000 2.787 1144 F HA 0.245 4.782 4.527 0.017 0.000 0.340 1144 F C -0.812 174.946 175.800 -0.069 0.000 1.232 1144 F CA -1.030 56.859 58.000 -0.185 0.000 1.051 1144 F CB 1.069 39.736 39.000 -0.556 0.000 1.330 1144 F HN 0.370 nan 8.300 nan 0.000 0.522 1145 D N 7.041 127.375 120.400 -0.111 0.000 2.383 1145 D HA 0.157 4.806 4.640 0.016 0.000 0.252 1145 D C 1.145 177.548 176.300 0.172 0.000 1.166 1145 D CA 0.229 54.246 54.000 0.027 0.000 0.879 1145 D CB 1.802 42.565 40.800 -0.062 0.000 1.164 1145 D HN 0.606 nan 8.370 nan 0.000 0.462 1146 L N 1.394 122.747 121.223 0.217 0.000 2.102 1146 L HA -0.052 4.298 4.340 0.016 0.000 0.202 1146 L C 0.367 177.325 176.870 0.147 0.000 1.076 1146 L CA 0.311 55.281 54.840 0.217 0.000 0.761 1146 L CB -0.282 41.907 42.059 0.216 0.000 0.921 1146 L HN 0.367 nan 8.230 nan 0.000 0.444 1153 V N -1.142 118.625 119.914 -0.245 0.000 2.815 1153 V HA 0.824 4.954 4.120 0.016 0.000 0.314 1153 V C -0.507 175.351 176.094 -0.394 0.000 1.064 1153 V CA -0.639 61.572 62.300 -0.148 0.000 0.952 1153 V CB 1.291 33.081 31.823 -0.055 0.000 1.020 1153 V HN 0.211 nan 8.190 nan 0.000 0.439 1154 Y N 0.469 120.795 120.300 0.042 0.000 2.633 1154 Y HA 0.847 5.407 4.550 0.016 0.000 0.339 1154 Y C 0.209 176.188 175.900 0.131 0.000 1.045 1154 Y CA -0.617 57.552 58.100 0.115 0.000 1.098 1154 Y CB 2.240 40.827 38.460 0.211 0.000 1.296 1154 Y HN 0.928 nan 8.280 nan 0.000 0.494 1155 C N 1.187 120.675 119.300 0.313 0.000 3.080 1155 C HA 0.645 5.115 4.460 0.016 0.000 0.307 1155 C C -0.635 174.515 174.990 0.266 0.000 1.311 1155 C CA -1.109 58.059 59.018 0.249 0.000 1.533 1155 C CB 1.565 29.410 27.740 0.176 0.000 1.970 1155 C HN 0.569 nan 8.230 nan 0.000 0.467 1156 I N 2.056 122.789 120.570 0.270 0.000 2.355 1156 I HA 0.251 4.430 4.170 0.016 0.000 0.288 1156 I C -0.878 175.426 176.117 0.313 0.000 0.999 1156 I CA 0.294 61.755 61.300 0.269 0.000 1.163 1156 I CB 1.042 39.207 38.000 0.275 0.000 1.316 1156 I HN 0.601 nan 8.210 nan 0.000 0.454 1157 D N 5.717 126.270 120.400 0.255 0.000 2.373 1157 D HA 0.392 5.042 4.640 0.016 0.000 0.227 1157 D C 0.461 176.875 176.300 0.191 0.000 1.091 1157 D CA -0.299 53.847 54.000 0.244 0.000 0.840 1157 D CB 1.926 42.863 40.800 0.228 0.000 1.060 1157 D HN 0.612 nan 8.370 nan 0.000 0.502 1158 A N 4.279 127.201 122.820 0.170 0.000 2.307 1158 A HA 0.050 4.380 4.320 0.016 0.000 0.218 1158 A C 1.897 179.304 177.584 -0.296 0.000 1.228 1158 A CA 0.024 52.027 52.037 -0.057 0.000 0.857 1158 A CB -0.091 18.794 19.000 -0.192 0.000 0.897 1158 A HN 0.471 nan 8.150 nan 0.000 0.495 1159 R N 0.097 120.419 120.500 -0.297 0.000 2.082 1159 R HA -0.120 4.230 4.340 0.016 0.000 0.234 1159 R C 1.097 176.931 176.300 -0.776 0.000 1.136 1159 R CA 2.424 58.065 56.100 -0.765 0.000 0.935 1159 R CB -0.795 29.073 30.300 -0.721 0.000 0.842 1159 R HN 0.421 nan 8.270 nan 0.000 0.430 1160 F N -1.991 117.832 119.950 -0.213 0.000 2.317 1160 F HA 0.233 4.767 4.527 0.012 0.000 0.293 1160 F C 0.217 175.693 175.800 -0.540 0.000 1.085 1160 F CA 0.309 58.092 58.000 -0.362 0.000 1.390 1160 F CB -0.039 38.729 39.000 -0.386 0.000 1.077 1160 F HN -0.098 nan 8.300 nan 0.000 0.517 1161 Y N -0.486 119.875 120.300 0.100 0.000 2.391 1161 Y HA 0.660 5.216 4.550 0.010 0.000 0.341 1161 Y C 0.379 176.223 175.900 -0.094 0.000 0.965 1161 Y CA -1.306 56.801 58.100 0.013 0.000 1.067 1161 Y CB 1.779 40.237 38.460 -0.004 0.000 1.199 1161 Y HN -0.015 nan 8.280 nan 0.000 0.450 1162 G N 2.008 110.787 108.800 -0.036 0.000 2.466 1162 G HA2 0.317 4.287 3.960 0.016 0.000 0.291 1162 G HA3 0.317 4.287 3.960 0.016 0.000 0.291 1162 G C -1.675 172.940 174.900 -0.475 0.000 1.460 1162 G CA -1.092 43.845 45.100 -0.270 0.000 0.791 1162 G HN 0.601 nan 8.290 nan 0.000 0.505 1163 N N -1.461 116.890 118.700 -0.580 0.000 2.867 1163 N HA 0.366 5.115 4.740 0.016 0.000 0.326 1163 N C 1.405 176.767 175.510 -0.248 0.000 1.355 1163 N CA 0.119 52.689 53.050 -0.800 0.000 0.830 1163 N CB 0.712 38.896 38.487 -0.505 0.000 1.152 1163 N HN 0.757 nan 8.380 nan 0.000 0.569 1164 V N 0.446 120.452 119.914 0.153 0.000 2.568 1164 V HA -0.174 3.956 4.120 0.016 0.000 0.253 1164 V C 1.922 178.090 176.094 0.124 0.000 1.072 1164 V CA 2.179 64.653 62.300 0.289 0.000 1.084 1164 V CB -1.073 30.927 31.823 0.294 0.000 0.676 1164 V HN 0.669 nan 8.190 nan 0.000 0.469 1165 S N 0.592 116.276 115.700 -0.026 0.000 2.442 1165 S HA -0.173 4.307 4.470 0.016 0.000 0.236 1165 S C 1.819 176.376 174.600 -0.072 0.000 1.007 1165 S CA 1.427 59.624 58.200 -0.005 0.000 0.965 1165 S CB -0.421 62.785 63.200 0.011 0.000 0.773 1165 S HN 0.864 nan 8.310 nan 0.000 0.504 1166 R N 0.044 120.332 120.500 -0.353 0.000 2.285 1166 R HA -0.004 4.346 4.340 0.016 0.000 0.213 1166 R C 0.691 176.862 176.300 -0.216 0.000 1.068 1166 R CA 1.177 57.069 56.100 -0.348 0.000 1.004 1166 R CB -0.523 29.361 30.300 -0.692 0.000 0.873 1166 R HN 0.350 nan 8.270 nan 0.000 0.467 1167 F N 1.109 121.093 119.950 0.058 0.000 2.695 1167 F HA 0.380 4.913 4.527 0.011 0.000 0.303 1167 F C 0.754 176.631 175.800 0.129 0.000 1.091 1167 F CA -0.996 57.056 58.000 0.085 0.000 1.300 1167 F CB 0.286 39.299 39.000 0.022 0.000 1.071 1167 F HN -0.153 nan 8.300 nan 0.000 0.578 1168 I N 1.722 122.485 120.570 0.323 0.000 2.517 1168 I HA -0.024 4.155 4.170 0.016 0.000 0.285 1168 I C 0.348 176.628 176.117 0.271 0.000 1.106 1168 I CA -0.019 61.450 61.300 0.281 0.000 1.402 1168 I CB -0.023 38.154 38.000 0.294 0.000 1.399 1168 I HN 0.027 nan 8.210 nan 0.000 0.535 1169 N N 4.477 123.260 118.700 0.139 0.000 2.424 1169 N HA 0.083 4.832 4.740 0.016 0.000 0.257 1169 N C -0.266 175.084 175.510 -0.266 0.000 1.250 1169 N CA -0.343 52.708 53.050 0.002 0.000 0.946 1169 N CB 0.578 39.060 38.487 -0.008 0.000 1.175 1169 N HN 0.526 nan 8.380 nan 0.000 0.477 1170 H N 0.083 118.651 119.070 -0.836 0.000 2.615 1170 H HA 0.207 4.773 4.556 0.016 0.000 0.363 1170 H C -0.760 174.373 175.328 -0.324 0.000 1.148 1170 H CA 0.352 55.764 56.048 -1.060 0.000 1.401 1170 H CB 0.521 29.359 29.762 -1.540 0.000 1.461 1170 H HN 0.408 nan 8.280 nan 0.000 0.588 1171 H N 3.452 121.768 119.070 -1.257 0.000 3.099 1171 H HA 0.138 4.703 4.556 0.016 0.000 0.342 1171 H C -0.095 174.824 175.328 -0.682 0.000 1.054 1171 H CA -0.643 54.969 56.048 -0.727 0.000 1.328 1171 H CB 1.051 30.622 29.762 -0.319 0.000 1.876 1171 H HN 0.841 nan 8.280 nan 0.000 0.495 1172 C N 2.871 121.920 119.300 -0.418 0.000 2.449 1172 C HA 0.067 4.537 4.460 0.016 0.000 0.283 1172 C C 1.567 176.606 174.990 0.081 0.000 1.453 1172 C CA 1.455 60.430 59.018 -0.073 0.000 1.779 1172 C CB -1.053 26.664 27.740 -0.039 0.000 1.779 1172 C HN 0.786 nan 8.230 nan 0.000 0.546 1173 E N 0.776 121.142 120.200 0.277 0.000 3.935 1173 E HA 0.324 4.683 4.350 0.016 0.000 0.226 1173 E C -2.420 174.249 176.600 0.115 0.000 1.220 1173 E CA -1.183 55.336 56.400 0.198 0.000 1.226 1173 E CB -0.373 29.434 29.700 0.179 0.000 1.237 1173 E HN 0.454 nan 8.360 nan 0.000 0.417 1174 P HA -0.001 nan 4.420 nan 0.000 0.266 1174 P C -0.125 177.168 177.300 -0.011 0.000 1.195 1174 P CA 0.197 63.296 63.100 -0.002 0.000 0.768 1174 P CB 0.950 32.718 31.700 0.115 0.000 0.838 1175 N N 2.070 120.735 118.700 -0.059 0.000 2.336 1175 N HA 0.093 4.842 4.740 0.016 0.000 0.189 1175 N C 0.033 175.575 175.510 0.054 0.000 1.113 1175 N CA 0.253 53.293 53.050 -0.017 0.000 0.858 1175 N CB -0.100 38.350 38.487 -0.061 0.000 0.970 1175 N HN 0.336 nan 8.380 nan 0.000 0.471 1176 L N 0.082 121.364 121.223 0.098 0.000 2.408 1176 L HA 0.579 4.929 4.340 0.016 0.000 0.268 1176 L C -1.166 175.887 176.870 0.305 0.000 0.986 1176 L CA -1.246 53.693 54.840 0.165 0.000 0.820 1176 L CB 2.662 44.727 42.059 0.010 0.000 1.303 1176 L HN -0.153 nan 8.230 nan 0.000 0.411 1177 V N 4.920 125.068 119.914 0.390 0.000 2.540 1177 V HA 0.653 4.783 4.120 0.016 0.000 0.302 1177 V C -2.310 174.071 176.094 0.479 0.000 1.035 1177 V CA -1.993 60.557 62.300 0.417 0.000 0.873 1177 V CB 2.741 34.758 31.823 0.323 0.000 0.992 1177 V HN 0.540 nan 8.190 nan 0.000 0.428 1178 P HA 0.331 nan 4.420 nan 0.000 0.286 1178 P C -1.162 176.215 177.300 0.128 0.000 1.269 1178 P CA -0.099 63.060 63.100 0.099 0.000 0.787 1178 P CB 1.676 33.429 31.700 0.088 0.000 0.920 1179 V N 5.071 125.034 119.914 0.083 0.000 2.656 1179 V HA 0.368 4.497 4.120 0.016 0.000 0.307 1179 V C 0.655 176.741 176.094 -0.012 0.000 1.051 1179 V CA -0.901 61.472 62.300 0.122 0.000 0.893 1179 V CB 2.070 34.043 31.823 0.251 0.000 0.999 1179 V HN 0.454 nan 8.190 nan 0.000 0.426 1180 R N 2.633 123.107 120.500 -0.043 0.000 2.267 1180 R HA 0.614 4.964 4.340 0.016 0.000 0.319 1180 R C -0.961 175.174 176.300 -0.275 0.000 1.067 1180 R CA -0.151 55.837 56.100 -0.187 0.000 0.936 1180 R CB 1.153 31.379 30.300 -0.124 0.000 1.006 1180 R HN 0.529 nan 8.270 nan 0.000 0.452 1181 V N 4.242 123.885 119.914 -0.452 0.000 2.823 1181 V HA 0.530 4.659 4.120 0.016 0.000 0.312 1181 V C -0.773 174.855 176.094 -0.777 0.000 1.072 1181 V CA -0.858 61.186 62.300 -0.426 0.000 0.937 1181 V CB 1.893 33.612 31.823 -0.173 0.000 1.013 1181 V HN 0.496 nan 8.190 nan 0.000 0.430 1182 F N 2.491 122.246 119.950 -0.324 0.000 2.540 1182 F HA 0.735 5.272 4.527 0.017 0.000 0.317 1182 F C 0.442 176.131 175.800 -0.185 0.000 1.104 1182 F CA -0.400 57.395 58.000 -0.342 0.000 0.913 1182 F CB 2.107 40.798 39.000 -0.515 0.000 1.170 1182 F HN 0.404 nan 8.300 nan 0.000 0.450 1183 M N 1.112 120.695 119.600 -0.028 0.000 2.980 1183 M HA 0.350 4.840 4.480 0.016 0.000 0.163 1183 M C 1.847 178.195 176.300 0.081 0.000 2.004 1183 M CA 0.405 55.722 55.300 0.029 0.000 1.585 1183 M CB -0.428 32.157 32.600 -0.026 0.000 1.125 1183 M HN 0.558 nan 8.290 nan 0.000 0.648 1184 A N 0.239 123.102 122.820 0.071 0.000 2.076 1184 A HA -0.100 4.230 4.320 0.016 0.000 0.220 1184 A C 0.509 178.269 177.584 0.292 0.000 1.160 1184 A CA 1.978 54.143 52.037 0.213 0.000 0.653 1184 A CB -1.214 17.871 19.000 0.142 0.000 0.801 1184 A HN 0.764 nan 8.150 nan 0.000 0.455 1185 H N -4.489 114.720 119.070 0.233 0.000 2.985 1185 H HA 0.696 5.261 4.556 0.015 0.000 0.360 1185 H C -0.742 174.762 175.328 0.293 0.000 1.221 1185 H CA -0.934 55.254 56.048 0.233 0.000 1.121 1185 H CB 0.663 30.544 29.762 0.198 0.000 1.854 1185 H HN 0.025 nan 8.280 nan 0.000 0.551 1186 Q N 0.308 120.387 119.800 0.465 0.000 2.158 1186 Q HA 0.142 4.492 4.340 0.016 0.000 0.306 1186 Q C -0.833 175.280 176.000 0.187 0.000 0.878 1186 Q CA -0.433 55.514 55.803 0.241 0.000 1.136 1186 Q CB 0.863 29.727 28.738 0.209 0.000 1.253 1186 Q HN 0.549 nan 8.270 nan 0.000 0.441 1187 D N 1.411 122.139 120.400 0.546 0.000 2.344 1187 D HA 0.047 4.696 4.640 0.016 0.000 0.253 1187 D C 0.890 177.369 176.300 0.299 0.000 1.255 1187 D CA 0.043 54.221 54.000 0.297 0.000 0.894 1187 D CB 0.892 41.847 40.800 0.258 0.000 1.067 1187 D HN 0.352 nan 8.370 nan 0.000 0.492 1188 L N 3.579 124.837 121.223 0.059 0.000 2.447 1188 L HA -0.124 4.226 4.340 0.016 0.000 0.225 1188 L C 2.218 179.167 176.870 0.131 0.000 1.148 1188 L CA 0.713 55.614 54.840 0.102 0.000 0.808 1188 L CB -0.138 41.926 42.059 0.009 0.000 0.928 1188 L HN 0.273 nan 8.230 nan 0.000 0.448 1189 R N -0.514 119.902 120.500 -0.139 0.000 2.236 1189 R HA -0.009 4.340 4.340 0.016 0.000 0.208 1189 R C -0.078 175.846 176.300 -0.628 0.000 1.036 1189 R CA 0.650 56.466 56.100 -0.474 0.000 1.001 1189 R CB 0.130 29.843 30.300 -0.979 0.000 0.896 1189 R HN 0.153 nan 8.270 nan 0.000 0.464 1190 F N 1.576 121.647 119.950 0.201 0.000 2.523 1190 F HA 0.338 4.876 4.527 0.018 0.000 0.322 1190 F C -2.166 173.750 175.800 0.194 0.000 1.361 1190 F CA -3.291 54.800 58.000 0.153 0.000 1.151 1190 F CB 0.671 39.688 39.000 0.028 0.000 1.391 1190 F HN -0.191 nan 8.300 nan 0.000 0.566 1191 P HA 0.255 nan 4.420 nan 0.000 0.274 1191 P C -0.383 176.731 177.300 -0.311 0.000 1.237 1191 P CA -0.417 62.383 63.100 -0.500 0.000 0.793 1191 P CB 1.325 32.733 31.700 -0.486 0.000 0.977 1192 R N 1.235 121.460 120.500 -0.459 0.000 2.407 1192 R HA 0.481 4.831 4.340 0.016 0.000 0.303 1192 R C -0.092 176.008 176.300 -0.333 0.000 0.981 1192 R CA -0.948 54.977 56.100 -0.293 0.000 0.905 1192 R CB 0.830 30.979 30.300 -0.251 0.000 1.099 1192 R HN 0.421 nan 8.270 nan 0.000 0.459 1193 I N 2.790 123.144 120.570 -0.360 0.000 2.301 1193 I HA 0.259 4.439 4.170 0.016 0.000 0.292 1193 I C 0.278 176.101 176.117 -0.489 0.000 1.046 1193 I CA -0.327 60.663 61.300 -0.516 0.000 1.282 1193 I CB 0.671 38.109 38.000 -0.936 0.000 1.409 1193 I HN 0.621 nan 8.210 nan 0.000 0.484 1194 A N 7.168 129.785 122.820 -0.338 0.000 2.318 1194 A HA 0.753 5.082 4.320 0.016 0.000 0.324 1194 A C -0.939 176.527 177.584 -0.198 0.000 1.170 1194 A CA -0.417 51.527 52.037 -0.154 0.000 0.810 1194 A CB 0.552 19.541 19.000 -0.017 0.000 1.198 1194 A HN 0.403 nan 8.150 nan 0.000 0.484 1195 F N 1.723 121.658 119.950 -0.026 0.000 2.405 1195 F HA 0.566 5.102 4.527 0.014 0.000 0.355 1195 F C -0.351 175.338 175.800 -0.185 0.000 1.121 1195 F CA -0.303 57.660 58.000 -0.063 0.000 1.112 1195 F CB 0.902 39.836 39.000 -0.110 0.000 1.126 1195 F HN 0.433 nan 8.300 nan 0.000 0.481 1196 F N 0.917 121.035 119.950 0.280 0.000 2.492 1196 F HA 0.413 4.952 4.527 0.018 0.000 0.327 1196 F C 0.309 176.193 175.800 0.141 0.000 1.079 1196 F CA -1.036 57.072 58.000 0.179 0.000 0.967 1196 F CB 1.773 40.830 39.000 0.095 0.000 1.169 1196 F HN 0.367 nan 8.300 nan 0.000 0.472 1197 S N -0.569 115.285 115.700 0.257 0.000 2.505 1197 S HA 0.131 4.611 4.470 0.016 0.000 0.276 1197 S C 0.791 175.495 174.600 0.173 0.000 1.274 1197 S CA -0.133 58.165 58.200 0.164 0.000 1.053 1197 S CB 0.823 64.085 63.200 0.103 0.000 0.919 1197 S HN 0.814 nan 8.310 nan 0.000 0.490 1198 T N -0.064 114.578 114.554 0.147 0.000 3.129 1198 T HA 0.235 4.594 4.350 0.016 0.000 0.251 1198 T C 0.507 175.264 174.700 0.095 0.000 1.117 1198 T CA -0.230 61.950 62.100 0.134 0.000 1.034 1198 T CB -0.722 68.225 68.868 0.131 0.000 0.968 1198 T HN 0.988 nan 8.240 nan 0.000 0.526 1199 R N -1.305 119.242 120.500 0.079 0.000 2.975 1199 R HA 0.473 4.822 4.340 0.016 0.000 0.273 1199 R C -1.919 174.409 176.300 0.046 0.000 0.971 1199 R CA -1.170 54.964 56.100 0.057 0.000 0.836 1199 R CB -0.091 30.233 30.300 0.040 0.000 1.460 1199 R HN 0.065 nan 8.270 nan 0.000 0.459 1200 L N 1.816 123.059 121.223 0.033 0.000 2.418 1200 L HA 0.423 4.773 4.340 0.016 0.000 0.274 1200 L C -0.700 176.175 176.870 0.010 0.000 1.135 1200 L CA 0.180 55.034 54.840 0.024 0.000 0.870 1200 L CB 0.401 42.472 42.059 0.021 0.000 1.154 1200 L HN 0.497 nan 8.230 nan 0.000 0.462 1201 I N 5.456 126.029 120.570 0.006 0.000 2.328 1201 I HA 0.243 4.423 4.170 0.016 0.000 0.287 1201 I C 0.182 176.292 176.117 -0.012 0.000 1.012 1201 I CA -0.525 60.769 61.300 -0.009 0.000 1.195 1201 I CB 0.826 38.819 38.000 -0.011 0.000 1.350 1201 I HN 0.637 nan 8.210 nan 0.000 0.464 1202 E N 4.602 124.792 120.200 -0.018 0.000 2.373 1202 E HA 0.348 4.707 4.350 0.016 0.000 0.267 1202 E C 0.214 176.798 176.600 -0.028 0.000 1.032 1202 E CA -0.548 55.841 56.400 -0.019 0.000 0.889 1202 E CB 0.932 30.620 29.700 -0.020 0.000 0.984 1202 E HN 0.703 nan 8.360 nan 0.000 0.425 1203 A N 2.139 124.944 122.820 -0.026 0.000 2.565 1203 A HA 0.295 4.624 4.320 0.016 0.000 0.237 1203 A C 1.385 178.938 177.584 -0.051 0.000 1.053 1203 A CA 0.782 52.798 52.037 -0.034 0.000 0.755 1203 A CB -0.510 18.474 19.000 -0.028 0.000 0.980 1203 A HN 0.883 nan 8.150 nan 0.000 0.506 1204 G N 0.810 109.568 108.800 -0.069 0.000 2.234 1204 G HA2 -0.259 3.711 3.960 0.016 0.000 0.260 1204 G HA3 -0.259 3.711 3.960 0.016 0.000 0.260 1204 G C 0.284 175.109 174.900 -0.125 0.000 0.987 1204 G CA 0.629 45.664 45.100 -0.108 0.000 0.625 1204 G HN 1.100 nan 8.290 nan 0.000 0.532 1205 E N 0.752 120.904 120.200 -0.081 0.000 2.383 1205 E HA 0.408 4.767 4.350 0.016 0.000 0.264 1205 E C 0.547 177.117 176.600 -0.051 0.000 1.050 1205 E CA -0.394 55.967 56.400 -0.065 0.000 0.896 1205 E CB 0.343 30.014 29.700 -0.048 0.000 0.982 1205 E HN 0.454 nan 8.360 nan 0.000 0.424 1206 Q N 3.321 123.113 119.800 -0.014 0.000 2.340 1206 Q HA 0.227 4.577 4.340 0.016 0.000 0.249 1206 Q C -0.836 175.189 176.000 0.040 0.000 0.957 1206 Q CA -0.428 55.421 55.803 0.078 0.000 0.882 1206 Q CB 0.727 29.571 28.738 0.177 0.000 1.235 1206 Q HN 0.514 nan 8.270 nan 0.000 0.439 1207 L N 2.184 123.451 121.223 0.073 0.000 2.357 1207 L HA 0.733 5.082 4.340 0.016 0.000 0.273 1207 L C 0.375 177.262 176.870 0.029 0.000 1.080 1207 L CA -0.502 54.353 54.840 0.025 0.000 0.803 1207 L CB 1.497 43.571 42.059 0.025 0.000 1.174 1207 L HN 0.819 nan 8.230 nan 0.000 0.443 1208 G N 1.879 110.675 108.800 -0.006 0.000 2.703 1208 G HA2 0.627 4.597 3.960 0.016 0.000 0.294 1208 G HA3 0.627 4.597 3.960 0.016 0.000 0.294 1208 G C -1.744 173.201 174.900 0.074 0.000 1.451 1208 G CA -0.443 44.660 45.100 0.005 0.000 0.869 1208 G HN 0.494 nan 8.290 nan 0.000 0.516 1209 F N -0.427 119.505 119.950 -0.030 0.000 2.643 1209 F HA 0.726 5.262 4.527 0.015 0.000 0.314 1209 F C -1.001 174.898 175.800 0.166 0.000 1.096 1209 F CA -1.516 56.523 58.000 0.064 0.000 0.953 1209 F CB 1.964 40.999 39.000 0.059 0.000 1.345 1209 F HN 0.372 nan 8.300 nan 0.000 0.468 1210 D N 1.975 122.602 120.400 0.378 0.000 2.344 1210 D HA 0.044 4.694 4.640 0.016 0.000 0.253 1210 D C 0.616 177.233 176.300 0.529 0.000 1.255 1210 D CA 0.260 54.485 54.000 0.375 0.000 0.894 1210 D CB 0.287 41.306 40.800 0.366 0.000 1.067 1210 D HN 0.558 nan 8.370 nan 0.000 0.492 1211 Y N 2.953 123.370 120.300 0.195 0.000 2.315 1211 Y HA -0.008 4.551 4.550 0.016 0.000 0.288 1211 Y C 1.894 177.792 175.900 -0.003 0.000 1.154 1211 Y CA 0.986 58.968 58.100 -0.196 0.000 1.229 1211 Y CB -0.619 37.295 38.460 -0.910 0.000 0.980 1211 Y HN 0.666 nan 8.280 nan 0.000 0.540 1212 G N -1.368 107.629 108.800 0.328 0.000 2.603 1212 G HA2 0.023 3.993 3.960 0.016 0.000 0.686 1212 G HA3 0.023 3.993 3.960 0.016 0.000 0.686 1212 G C 0.599 175.671 174.900 0.286 0.000 1.286 1212 G CA 0.240 45.497 45.100 0.261 0.000 0.871 1212 G HN 0.296 nan 8.290 nan 0.000 0.568 1213 E N -0.004 120.333 120.200 0.228 0.000 2.051 1213 E HA -0.100 4.259 4.350 0.016 0.000 0.192 1213 E C 2.467 179.158 176.600 0.151 0.000 0.991 1213 E CA 2.192 58.725 56.400 0.222 0.000 0.799 1213 E CB -0.371 29.424 29.700 0.158 0.000 0.748 1213 E HN 0.936 nan 8.360 nan 0.000 0.449 1214 R N -1.305 119.245 120.500 0.084 0.000 2.083 1214 R HA -0.099 4.250 4.340 0.016 0.000 0.237 1214 R C 2.295 178.581 176.300 -0.024 0.000 1.137 1214 R CA 1.914 58.025 56.100 0.020 0.000 0.951 1214 R CB -0.580 29.714 30.300 -0.009 0.000 0.851 1214 R HN 0.492 nan 8.270 nan 0.000 0.434 1215 F N -0.226 119.623 119.950 -0.167 0.000 2.069 1215 F HA -0.225 4.311 4.527 0.016 0.000 0.298 1215 F C 1.542 177.091 175.800 -0.418 0.000 1.113 1215 F CA 1.917 59.721 58.000 -0.328 0.000 1.214 1215 F CB -0.442 38.305 39.000 -0.423 0.000 0.978 1215 F HN 0.087 nan 8.300 nan 0.000 0.474 1216 W N 0.488 121.771 121.300 -0.028 0.000 2.519 1216 W HA -0.105 4.565 4.660 0.017 0.000 0.266 1216 W C 2.361 178.785 176.519 -0.158 0.000 1.253 1216 W CA 0.826 58.064 57.345 -0.179 0.000 1.274 1216 W CB -0.359 28.916 29.460 -0.308 0.000 1.114 1216 W HN 0.064 nan 8.180 nan 0.000 0.596 1217 D N 0.449 120.895 120.400 0.077 0.000 2.219 1217 D HA -0.123 4.526 4.640 0.016 0.000 0.205 1217 D C 1.676 177.927 176.300 -0.082 0.000 0.970 1217 D CA 1.202 55.219 54.000 0.029 0.000 0.851 1217 D CB 0.107 40.923 40.800 0.026 0.000 0.943 1217 D HN 0.191 nan 8.370 nan 0.000 0.488 1218 I N -0.129 120.318 120.570 -0.205 0.000 2.681 1218 I HA -0.081 4.098 4.170 0.016 0.000 0.247 1218 I C 2.196 178.065 176.117 -0.414 0.000 1.091 1218 I CA 0.142 61.272 61.300 -0.284 0.000 1.442 1218 I CB -0.017 37.791 38.000 -0.319 0.000 1.219 1218 I HN -0.249 nan 8.210 nan 0.000 0.451 1219 K N 1.341 121.316 120.400 -0.709 0.000 2.365 1219 K HA 0.041 4.371 4.320 0.016 0.000 0.199 1219 K C 1.917 178.085 176.600 -0.720 0.000 1.045 1219 K CA 0.911 56.632 56.287 -0.945 0.000 0.962 1219 K CB -0.699 30.854 32.500 -1.579 0.000 0.759 1219 K HN 0.373 nan 8.250 nan 0.000 0.469 1220 G N 1.655 110.290 108.800 -0.275 0.000 2.516 1220 G HA2 -0.314 3.656 3.960 0.016 0.000 0.221 1220 G HA3 -0.314 3.656 3.960 0.016 0.000 0.221 1220 G C 1.664 176.509 174.900 -0.091 0.000 1.107 1220 G CA 1.521 46.636 45.100 0.026 0.000 0.747 1220 G HN 0.470 nan 8.290 nan 0.000 0.567 1221 K N 0.000 120.287 120.400 -0.189 0.000 2.426 1221 K HA 0.553 4.883 4.320 0.016 0.000 0.193 1221 K C 1.982 178.485 176.600 -0.161 0.000 1.028 1221 K CA 0.558 56.762 56.287 -0.139 0.000 1.047 1221 K CB -0.176 32.249 32.500 -0.125 0.000 0.821 1221 K HN 0.405 nan 8.250 nan 0.000 0.513 1222 L N -1.399 119.642 121.223 -0.304 0.000 2.467 1222 L HA 0.408 4.758 4.340 0.016 0.000 0.213 1222 L C 0.141 176.972 176.870 -0.065 0.000 1.053 1222 L CA -0.049 54.648 54.840 -0.238 0.000 0.847 1222 L CB 0.447 42.291 42.059 -0.358 0.000 1.075 1222 L HN 0.491 nan 8.230 nan 0.000 0.479 1223 F N -3.345 116.643 119.950 0.063 0.000 2.713 1223 F HA 0.651 5.187 4.527 0.016 0.000 0.311 1223 F C -0.654 175.286 175.800 0.233 0.000 1.141 1223 F CA -1.377 56.692 58.000 0.115 0.000 0.939 1223 F CB 0.676 39.738 39.000 0.103 0.000 1.325 1223 F HN -0.391 nan 8.300 nan 0.000 0.453 1224 S N 0.023 116.009 115.700 0.476 0.000 2.651 1224 S HA 0.461 4.941 4.470 0.016 0.000 0.291 1224 S C -0.746 174.048 174.600 0.323 0.000 1.141 1224 S CA -0.727 57.661 58.200 0.313 0.000 1.027 1224 S CB 1.715 64.988 63.200 0.122 0.000 1.043 1224 S HN 1.006 nan 8.310 nan 0.000 0.530 1225 C N 1.928 121.229 119.300 0.002 0.000 2.653 1225 C HA 0.586 5.055 4.460 0.016 0.000 0.421 1225 C C 1.285 176.283 174.990 0.014 0.000 1.334 1225 C CA 0.009 59.023 59.018 -0.007 0.000 1.885 1225 C CB -0.899 26.634 27.740 -0.344 0.000 2.645 1225 C HN 0.975 nan 8.230 nan 0.000 0.601 1226 R N 3.407 123.930 120.500 0.039 0.000 2.748 1226 R HA 0.290 4.640 4.340 0.016 0.000 0.395 1226 R C 0.936 177.203 176.300 -0.054 0.000 1.128 1226 R CA 0.496 56.589 56.100 -0.011 0.000 1.042 1226 R CB -1.331 28.970 30.300 0.002 0.000 1.392 1226 R HN 1.252 nan 8.270 nan 0.000 0.582 1227 C N -1.687 117.537 119.300 -0.127 0.000 2.539 1227 C HA 0.399 4.869 4.460 0.016 0.000 0.271 1227 C C 1.845 176.705 174.990 -0.216 0.000 1.412 1227 C CA 0.050 58.912 59.018 -0.259 0.000 1.729 1227 C CB -1.243 26.100 27.740 -0.661 0.000 1.739 1227 C HN 1.407 nan 8.230 nan 0.000 0.570 1228 G N 1.564 110.288 108.800 -0.127 0.000 2.395 1228 G HA2 -0.179 3.791 3.960 0.016 0.000 0.300 1228 G HA3 -0.179 3.791 3.960 0.016 0.000 0.300 1228 G C 0.038 174.898 174.900 -0.066 0.000 0.998 1228 G CA 0.776 45.834 45.100 -0.071 0.000 1.046 1228 G HN 1.101 nan 8.290 nan 0.000 0.513 1229 S N -0.553 115.074 115.700 -0.121 0.000 2.509 1229 S HA 0.696 5.176 4.470 0.016 0.000 0.297 1229 S C -0.332 174.238 174.600 -0.050 0.000 1.118 1229 S CA -1.128 57.031 58.200 -0.067 0.000 1.074 1229 S CB 1.629 64.761 63.200 -0.112 0.000 1.038 1229 S HN 0.002 nan 8.310 nan 0.000 0.498 1230 P HA 0.041 nan 4.420 nan 0.000 0.219 1230 P C 0.649 177.931 177.300 -0.031 0.000 1.146 1230 P CA 1.155 64.242 63.100 -0.021 0.000 0.808 1230 P CB 0.101 31.798 31.700 -0.006 0.000 0.779 1231 K N -0.930 119.452 120.400 -0.029 0.000 2.576 1231 K HA 0.226 4.555 4.320 0.016 0.000 0.209 1231 K C 0.198 176.760 176.600 -0.064 0.000 1.049 1231 K CA -0.291 55.974 56.287 -0.036 0.000 1.140 1231 K CB -1.316 31.177 32.500 -0.012 0.000 0.871 1231 K HN 0.213 nan 8.250 nan 0.000 0.479 1232 C N 1.372 120.619 119.300 -0.089 0.000 2.596 1232 C HA 0.206 4.675 4.460 0.016 0.000 0.414 1232 C C 1.405 176.301 174.990 -0.157 0.000 1.396 1232 C CA 0.174 59.117 59.018 -0.125 0.000 1.698 1232 C CB -0.623 27.036 27.740 -0.135 0.000 2.572 1232 C HN 0.741 nan 8.230 nan 0.000 0.604 1233 R N 1.782 122.154 120.500 -0.214 0.000 2.432 1233 R HA 0.150 4.500 4.340 0.016 0.000 0.260 1233 R C -0.352 175.447 176.300 -0.834 0.000 0.935 1233 R CA 0.175 56.014 56.100 -0.434 0.000 1.080 1233 R CB 0.071 30.111 30.300 -0.432 0.000 1.155 1233 R HN 0.830 nan 8.270 nan 0.000 0.531 1234 H N -0.897 117.956 119.070 -0.361 0.000 2.511 1234 H HA 0.354 4.920 4.556 0.017 0.000 0.228 1234 H C -0.766 174.341 175.328 -0.367 0.000 1.424 1234 H CA -0.264 55.485 56.048 -0.498 0.000 1.321 1234 H CB 0.975 30.042 29.762 -1.158 0.000 1.720 1234 H HN -0.087 nan 8.280 nan 0.000 0.512 1235 S N 0.000 115.606 115.700 -0.157 0.000 2.498 1235 S HA 0.000 4.480 4.470 0.016 0.000 0.327 1235 S CA 0.000 58.148 58.200 -0.087 0.000 1.107 1235 S CB 0.000 63.151 63.200 -0.081 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517