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 3mo2_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 0.018 0.000 0.976 976 E CB 0.000 29.709 29.700 0.014 0.000 0.812 977 R N 2.412 122.932 120.500 0.033 0.000 2.870 977 R HA 0.680 5.027 4.340 0.011 0.000 0.254 977 R C 0.538 176.866 176.300 0.048 0.000 1.392 977 R CA -0.208 55.912 56.100 0.034 0.000 1.322 977 R CB -1.094 29.224 30.300 0.031 0.000 1.205 977 R HN 0.807 nan 8.270 nan 0.000 0.597 978 I N 1.975 122.569 120.570 0.040 0.000 3.252 978 I HA -0.237 3.940 4.170 0.011 0.000 0.331 978 I C 1.863 178.006 176.117 0.043 0.000 1.237 978 I CA 0.995 62.319 61.300 0.040 0.000 1.436 978 I CB 0.139 38.153 38.000 0.023 0.000 1.338 978 I HN 0.587 nan 8.210 nan 0.000 0.512 979 V N 4.560 124.507 119.914 0.054 0.000 2.825 979 V HA 0.107 4.233 4.120 0.011 0.000 0.246 979 V C 0.969 177.066 176.094 0.006 0.000 1.068 979 V CA 1.548 63.876 62.300 0.047 0.000 1.088 979 V CB 0.447 32.320 31.823 0.084 0.000 0.733 979 V HN 0.669 nan 8.190 nan 0.000 0.468 980 S N -2.437 113.258 115.700 -0.008 0.000 2.548 980 S HA 0.552 5.029 4.470 0.011 0.000 0.278 980 S C 0.699 175.282 174.600 -0.029 0.000 1.150 980 S CA 0.385 58.568 58.200 -0.030 0.000 0.907 980 S CB 1.693 64.856 63.200 -0.061 0.000 1.108 980 S HN 0.867 nan 8.310 nan 0.000 0.459 981 R N 1.910 122.394 120.500 -0.028 0.000 2.092 981 R HA 0.153 4.500 4.340 0.011 0.000 0.231 981 R C 0.327 176.604 176.300 -0.038 0.000 1.119 981 R CA 2.021 58.106 56.100 -0.025 0.000 0.970 981 R CB -0.728 29.559 30.300 -0.021 0.000 0.864 981 R HN 0.739 nan 8.270 nan 0.000 0.440 982 D N -1.650 118.715 120.400 -0.058 0.000 2.419 982 D HA 0.093 4.740 4.640 0.011 0.000 0.219 982 D C 0.879 177.095 176.300 -0.141 0.000 1.349 982 D CA -0.248 53.701 54.000 -0.085 0.000 0.964 982 D CB 0.554 41.315 40.800 -0.066 0.000 1.463 982 D HN 0.215 nan 8.370 nan 0.000 0.573 983 I N 0.763 121.216 120.570 -0.195 0.000 2.567 983 I HA 0.033 4.210 4.170 0.011 0.000 0.257 983 I C 1.411 177.180 176.117 -0.580 0.000 1.184 983 I CA 1.053 62.181 61.300 -0.286 0.000 1.451 983 I CB 0.035 37.904 38.000 -0.219 0.000 1.089 983 I HN 0.254 nan 8.210 nan 0.000 0.441 984 A N 1.053 123.494 122.820 -0.632 0.000 2.251 984 A HA 0.188 4.515 4.320 0.011 0.000 0.209 984 A C 1.438 178.964 177.584 -0.096 0.000 1.187 984 A CA -0.180 51.435 52.037 -0.703 0.000 0.823 984 A CB -0.512 18.264 19.000 -0.373 0.000 0.846 984 A HN 0.539 nan 8.150 nan 0.000 0.486 985 R N -2.045 118.406 120.500 -0.080 0.000 3.502 985 R HA -0.247 4.100 4.340 0.011 0.000 0.266 985 R C 1.033 177.370 176.300 0.062 0.000 1.077 985 R CA 0.551 56.669 56.100 0.031 0.000 0.718 985 R CB -2.324 28.037 30.300 0.101 0.000 1.120 985 R HN 1.537 nan 8.270 nan 0.000 0.457 986 G N -2.010 106.801 108.800 0.017 0.000 2.157 986 G HA2 -0.381 3.586 3.960 0.011 0.000 0.248 986 G HA3 -0.381 3.586 3.960 0.011 0.000 0.248 986 G C 0.357 175.220 174.900 -0.062 0.000 0.979 986 G CA 0.382 45.460 45.100 -0.036 0.000 0.650 986 G HN 0.441 nan 8.290 nan 0.000 0.529 987 Y N 0.898 121.203 120.300 0.009 0.000 2.420 987 Y HA 0.211 4.750 4.550 -0.018 0.000 0.292 987 Y C 1.777 177.715 175.900 0.065 0.000 1.119 987 Y CA 1.211 59.343 58.100 0.053 0.000 1.229 987 Y CB 0.327 38.855 38.460 0.114 0.000 1.026 987 Y HN 0.245 nan 8.280 nan 0.000 0.554 988 E N -0.028 120.288 120.200 0.193 0.000 2.314 988 E HA 0.143 4.500 4.350 0.011 0.000 0.262 988 E C 0.813 177.457 176.600 0.075 0.000 1.093 988 E CA -0.300 56.185 56.400 0.142 0.000 0.908 988 E CB 0.692 30.470 29.700 0.131 0.000 1.091 988 E HN 0.215 nan 8.360 nan 0.000 0.425 989 R N 0.283 120.824 120.500 0.067 0.000 2.152 989 R HA 0.047 4.394 4.340 0.011 0.000 0.232 989 R C 0.401 176.719 176.300 0.029 0.000 1.117 989 R CA 0.915 57.039 56.100 0.041 0.000 0.981 989 R CB 0.088 30.416 30.300 0.047 0.000 0.870 989 R HN 0.407 nan 8.270 nan 0.000 0.451 990 I N 0.760 121.350 120.570 0.034 0.000 2.499 990 I HA 0.281 4.458 4.170 0.011 0.000 0.288 990 I C -2.383 173.744 176.117 0.016 0.000 1.048 990 I CA -2.816 58.497 61.300 0.021 0.000 1.062 990 I CB 2.328 40.340 38.000 0.021 0.000 1.238 990 I HN -0.253 nan 8.210 nan 0.000 0.426 991 P HA 0.163 nan 4.420 nan 0.000 0.269 991 P C -0.809 176.484 177.300 -0.011 0.000 1.211 991 P CA 0.205 63.297 63.100 -0.012 0.000 0.781 991 P CB 0.508 32.199 31.700 -0.016 0.000 0.877 992 I N 2.042 122.593 120.570 -0.033 0.000 2.583 992 I HA 0.241 4.418 4.170 0.011 0.000 0.276 992 I C -2.325 173.769 176.117 -0.038 0.000 1.089 992 I CA -2.344 58.942 61.300 -0.022 0.000 1.103 992 I CB 2.018 40.009 38.000 -0.015 0.000 1.209 992 I HN 0.152 nan 8.210 nan 0.000 0.484 993 P HA 0.035 nan 4.420 nan 0.000 0.272 993 P C -0.703 176.594 177.300 -0.005 0.000 1.230 993 P CA -0.217 62.874 63.100 -0.014 0.000 0.788 993 P CB 1.857 33.559 31.700 0.003 0.000 0.949 994 C N 3.592 122.886 119.300 -0.010 0.000 2.345 994 C HA 0.649 5.116 4.460 0.011 0.000 0.323 994 C C -0.122 174.920 174.990 0.087 0.000 1.276 994 C CA -0.244 58.779 59.018 0.009 0.000 1.543 994 C CB -0.116 27.566 27.740 -0.096 0.000 2.211 994 C HN 0.486 nan 8.230 nan 0.000 0.493 995 V N 3.880 123.897 119.914 0.171 0.000 2.864 995 V HA 0.759 4.885 4.120 0.011 0.000 0.314 995 V C -0.804 175.432 176.094 0.236 0.000 1.073 995 V CA -0.539 61.861 62.300 0.166 0.000 0.956 995 V CB 2.032 33.927 31.823 0.120 0.000 1.023 995 V HN 0.895 nan 8.190 nan 0.000 0.435 996 N N 1.754 120.544 118.700 0.149 0.000 2.533 996 N HA 0.770 5.517 4.740 0.011 0.000 0.289 996 N C -0.114 175.413 175.510 0.028 0.000 1.103 996 N CA 0.273 53.370 53.050 0.079 0.000 0.877 996 N CB 2.139 40.688 38.487 0.103 0.000 1.419 996 N HN 1.054 nan 8.380 nan 0.000 0.517 997 A N 2.327 125.149 122.820 0.003 0.000 2.358 997 A HA 0.285 4.612 4.320 0.011 0.000 0.223 997 A C 0.985 178.551 177.584 -0.030 0.000 1.218 997 A CA 0.256 52.289 52.037 -0.007 0.000 0.942 997 A CB 0.033 19.031 19.000 -0.002 0.000 1.005 997 A HN 0.396 nan 8.150 nan 0.000 0.514 998 V N 1.506 121.383 119.914 -0.061 0.000 2.337 998 V HA -0.011 4.116 4.120 0.011 0.000 0.210 998 V C 1.307 177.355 176.094 -0.077 0.000 1.053 998 V CA 1.497 63.749 62.300 -0.080 0.000 1.093 998 V CB -0.625 31.120 31.823 -0.129 0.000 0.690 998 V HN 0.753 nan 8.190 nan 0.000 0.475 999 D N -0.746 119.588 120.400 -0.109 0.000 2.430 999 D HA 0.112 4.758 4.640 0.011 0.000 0.285 999 D C 0.271 176.542 176.300 -0.049 0.000 1.210 999 D CA -0.174 53.780 54.000 -0.076 0.000 1.080 999 D CB 0.297 41.045 40.800 -0.087 0.000 1.134 999 D HN 0.122 nan 8.370 nan 0.000 0.562 1000 S N -1.052 114.635 115.700 -0.022 0.000 2.562 1000 S HA 0.111 4.588 4.470 0.011 0.000 0.246 1000 S C -0.455 174.169 174.600 0.041 0.000 1.056 1000 S CA -0.444 57.763 58.200 0.011 0.000 1.042 1000 S CB -0.273 62.936 63.200 0.014 0.000 0.822 1000 S HN 0.238 nan 8.310 nan 0.000 0.465 1001 E N 3.259 123.484 120.200 0.040 0.000 2.360 1001 E HA 0.225 4.582 4.350 0.011 0.000 0.269 1001 E C -2.362 174.384 176.600 0.244 0.000 1.022 1001 E CA -1.857 54.621 56.400 0.131 0.000 0.887 1001 E CB 0.381 30.152 29.700 0.119 0.000 0.990 1001 E HN 0.199 nan 8.360 nan 0.000 0.426 1002 P HA 0.058 nan 4.420 nan 0.000 0.276 1002 P C -0.259 177.164 177.300 0.206 0.000 1.261 1002 P CA -0.584 62.626 63.100 0.182 0.000 0.800 1002 P CB 0.566 32.329 31.700 0.105 0.000 1.066 1003 C N 3.007 122.345 119.300 0.062 0.000 2.648 1003 C HA 0.143 4.610 4.460 0.011 0.000 0.406 1003 C C -1.920 172.955 174.990 -0.191 0.000 1.406 1003 C CA -1.108 57.815 59.018 -0.159 0.000 1.610 1003 C CB -1.772 25.895 27.740 -0.121 0.000 2.451 1003 C HN 0.446 nan 8.230 nan 0.000 0.608 1004 P HA 0.020 nan 4.420 nan 0.000 0.264 1004 P C -0.024 177.309 177.300 0.055 0.000 1.173 1004 P CA 0.821 63.826 63.100 -0.158 0.000 0.761 1004 P CB 0.370 31.866 31.700 -0.339 0.000 0.794 1005 S N -0.432 115.330 115.700 0.104 0.000 2.968 1005 S HA 0.057 4.534 4.470 0.011 0.000 0.243 1005 S C 0.191 174.807 174.600 0.028 0.000 0.799 1005 S CA -0.675 57.536 58.200 0.019 0.000 1.101 1005 S CB -1.013 62.168 63.200 -0.033 0.000 1.313 1005 S HN 0.495 nan 8.310 nan 0.000 0.521 1006 N N 1.654 120.442 118.700 0.146 0.000 2.453 1006 N HA 0.249 4.996 4.740 0.011 0.000 0.270 1006 N C -0.298 175.282 175.510 0.117 0.000 1.195 1006 N CA -0.355 52.749 53.050 0.091 0.000 0.902 1006 N CB -0.372 38.163 38.487 0.080 0.000 1.186 1006 N HN 0.795 nan 8.380 nan 0.000 0.510 1007 Y N -2.601 117.634 120.300 -0.108 0.000 2.662 1007 Y HA 0.569 5.133 4.550 0.023 0.000 0.334 1007 Y C -1.550 174.277 175.900 -0.122 0.000 1.185 1007 Y CA -1.492 56.500 58.100 -0.180 0.000 1.074 1007 Y CB 0.693 38.987 38.460 -0.276 0.000 1.330 1007 Y HN -0.152 nan 8.280 nan 0.000 0.458 1008 K N 2.208 122.391 120.400 -0.362 0.000 2.213 1008 K HA 0.349 4.675 4.320 0.011 0.000 0.270 1008 K C -1.934 174.549 176.600 -0.195 0.000 1.002 1008 K CA -0.649 55.453 56.287 -0.307 0.000 0.868 1008 K CB 0.474 32.922 32.500 -0.087 0.000 1.093 1008 K HN 0.720 nan 8.250 nan 0.000 0.454 1009 Y N 4.930 125.019 120.300 -0.351 0.000 2.335 1009 Y HA 0.393 4.950 4.550 0.013 0.000 0.331 1009 Y C -0.451 175.385 175.900 -0.107 0.000 1.094 1009 Y CA 0.007 58.044 58.100 -0.105 0.000 1.253 1009 Y CB 0.635 39.036 38.460 -0.098 0.000 1.203 1009 Y HN 0.359 nan 8.280 nan 0.000 0.508 1010 V N 2.238 121.841 119.914 -0.519 0.000 2.925 1010 V HA 0.448 4.574 4.120 0.011 0.000 0.311 1010 V C 0.128 175.951 176.094 -0.450 0.000 1.104 1010 V CA -0.148 61.935 62.300 -0.363 0.000 0.954 1010 V CB 1.390 33.083 31.823 -0.216 0.000 1.022 1010 V HN 0.793 nan 8.190 nan 0.000 0.427 1011 S N 0.988 116.562 115.700 -0.210 0.000 2.470 1011 S HA 0.204 4.681 4.470 0.011 0.000 0.222 1011 S C 0.577 175.133 174.600 -0.073 0.000 1.024 1011 S CA -0.074 58.091 58.200 -0.059 0.000 0.931 1011 S CB -0.096 63.183 63.200 0.132 0.000 0.791 1011 S HN 0.836 nan 8.310 nan 0.000 0.513 1012 Q N 1.489 121.232 119.800 -0.095 0.000 2.351 1012 Q HA 0.473 4.820 4.340 0.011 0.000 0.273 1012 Q C -1.031 174.902 176.000 -0.111 0.000 1.077 1012 Q CA -0.818 54.938 55.803 -0.080 0.000 0.843 1012 Q CB 0.766 29.474 28.738 -0.050 0.000 1.367 1012 Q HN 0.199 nan 8.270 nan 0.000 0.449 1013 N N 0.583 119.226 118.700 -0.096 0.000 2.416 1013 N HA 0.151 4.897 4.740 0.011 0.000 0.246 1013 N C 0.059 175.496 175.510 -0.121 0.000 1.260 1013 N CA 0.208 53.199 53.050 -0.098 0.000 0.897 1013 N CB 0.499 38.944 38.487 -0.070 0.000 1.110 1013 N HN 0.702 nan 8.380 nan 0.000 0.439 1014 C N -1.282 117.931 119.300 -0.145 0.000 3.259 1014 C HA 0.899 5.366 4.460 0.011 0.000 0.328 1014 C C -0.329 174.547 174.990 -0.190 0.000 1.425 1014 C CA -0.939 57.962 59.018 -0.196 0.000 1.465 1014 C CB 0.845 28.409 27.740 -0.293 0.000 1.890 1014 C HN 0.502 nan 8.230 nan 0.000 0.450 1015 V N -1.598 118.191 119.914 -0.209 0.000 2.841 1015 V HA 0.820 4.947 4.120 0.011 0.000 0.310 1015 V C 0.162 176.151 176.094 -0.174 0.000 1.090 1015 V CA 0.273 62.477 62.300 -0.160 0.000 0.930 1015 V CB 1.259 32.998 31.823 -0.140 0.000 1.014 1015 V HN 1.284 nan 8.190 nan 0.000 0.425 1016 T N -0.865 113.619 114.554 -0.117 0.000 3.275 1016 T HA 0.657 5.014 4.350 0.011 0.000 0.265 1016 T C 0.292 174.963 174.700 -0.049 0.000 0.978 1016 T CA 0.345 62.387 62.100 -0.096 0.000 0.923 1016 T CB -0.846 67.995 68.868 -0.045 0.000 1.126 1016 T HN 1.879 nan 8.240 nan 0.000 0.538 1017 S N -0.504 115.166 115.700 -0.050 0.000 2.671 1017 S HA 0.637 5.114 4.470 0.011 0.000 0.270 1017 S C -3.373 171.206 174.600 -0.036 0.000 1.166 1017 S CA -1.178 57.006 58.200 -0.027 0.000 0.868 1017 S CB -0.086 63.115 63.200 0.003 0.000 1.190 1017 S HN 0.141 nan 8.310 nan 0.000 0.494 1018 P HA 0.682 nan 4.420 nan 0.000 0.278 1018 P C -1.279 176.004 177.300 -0.027 0.000 1.238 1018 P CA -0.219 62.864 63.100 -0.027 0.000 0.794 1018 P CB 0.433 32.129 31.700 -0.008 0.000 0.955 1019 M N 2.710 122.269 119.600 -0.068 0.000 2.150 1019 M HA 0.245 4.731 4.480 0.011 0.000 0.255 1019 M C -0.999 175.213 176.300 -0.146 0.000 0.963 1019 M CA -0.565 54.667 55.300 -0.114 0.000 1.033 1019 M CB 0.666 33.134 32.600 -0.220 0.000 2.007 1019 M HN 0.026 nan 8.290 nan 0.000 0.462 1020 N N 4.626 123.289 118.700 -0.061 0.000 2.971 1020 N HA 0.268 5.015 4.740 0.011 0.000 0.294 1020 N C -1.013 174.463 175.510 -0.056 0.000 1.210 1020 N CA 0.204 53.231 53.050 -0.039 0.000 1.157 1020 N CB -0.280 38.224 38.487 0.029 0.000 1.450 1020 N HN 0.709 nan 8.380 nan 0.000 0.527 1021 I N 0.504 120.954 120.570 -0.201 0.000 2.496 1021 I HA 0.004 4.181 4.170 0.011 0.000 0.285 1021 I C 0.511 176.561 176.117 -0.112 0.000 1.080 1021 I CA -0.513 60.634 61.300 -0.255 0.000 1.404 1021 I CB 0.554 38.235 38.000 -0.531 0.000 1.403 1021 I HN 0.300 nan 8.210 nan 0.000 0.539 1022 D N 6.779 127.170 120.400 -0.016 0.000 2.348 1022 D HA 0.050 4.697 4.640 0.011 0.000 0.259 1022 D C 0.592 176.912 176.300 0.034 0.000 1.296 1022 D CA 0.253 54.279 54.000 0.044 0.000 0.931 1022 D CB 0.415 41.302 40.800 0.144 0.000 1.067 1022 D HN 0.369 nan 8.370 nan 0.000 0.503 1023 R N 2.637 123.142 120.500 0.008 0.000 2.507 1023 R HA 0.113 4.460 4.340 0.011 0.000 0.298 1023 R C 0.390 176.700 176.300 0.017 0.000 0.999 1023 R CA -0.550 55.578 56.100 0.046 0.000 1.082 1023 R CB 0.085 30.400 30.300 0.024 0.000 1.246 1023 R HN 0.280 nan 8.270 nan 0.000 0.553 1024 N N 2.253 120.912 118.700 -0.069 0.000 2.429 1024 N HA -0.071 4.676 4.740 0.011 0.000 0.271 1024 N C 0.941 176.379 175.510 -0.121 0.000 1.272 1024 N CA 0.279 53.206 53.050 -0.206 0.000 0.921 1024 N CB 0.642 38.755 38.487 -0.623 0.000 1.128 1024 N HN 0.262 nan 8.380 nan 0.000 0.481 1025 I N 3.154 123.701 120.570 -0.038 0.000 2.567 1025 I HA -0.258 3.919 4.170 0.011 0.000 0.257 1025 I C 1.754 177.870 176.117 -0.002 0.000 1.184 1025 I CA 1.264 62.570 61.300 0.009 0.000 1.451 1025 I CB 0.046 38.071 38.000 0.041 0.000 1.089 1025 I HN 0.659 nan 8.210 nan 0.000 0.441 1026 T N -3.766 110.773 114.554 -0.025 0.000 3.043 1026 T HA -0.113 4.244 4.350 0.011 0.000 0.263 1026 T C 1.541 176.359 174.700 0.196 0.000 1.094 1026 T CA 0.891 63.029 62.100 0.064 0.000 1.127 1026 T CB -0.683 68.218 68.868 0.056 0.000 0.905 1026 T HN 0.524 nan 8.240 nan 0.000 0.490 1027 H N 0.083 119.189 119.070 0.060 0.000 2.555 1027 H HA 0.342 4.905 4.556 0.012 0.000 0.269 1027 H C 0.499 175.866 175.328 0.065 0.000 0.988 1027 H CA -0.538 55.543 56.048 0.055 0.000 1.178 1027 H CB 0.078 29.871 29.762 0.051 0.000 1.373 1027 H HN 0.280 nan 8.280 nan 0.000 0.588 1028 L N 2.193 123.536 121.223 0.200 0.000 2.453 1028 L HA 0.010 4.356 4.340 0.011 0.000 0.272 1028 L C 0.183 177.164 176.870 0.185 0.000 1.182 1028 L CA 0.280 55.219 54.840 0.166 0.000 0.858 1028 L CB 0.799 42.920 42.059 0.104 0.000 1.120 1028 L HN 0.254 nan 8.230 nan 0.000 0.474 1029 Q N 3.554 123.404 119.800 0.084 0.000 2.257 1029 Q HA 0.390 4.736 4.340 0.011 0.000 0.255 1029 Q C -1.392 174.610 176.000 0.005 0.000 0.920 1029 Q CA -0.429 55.335 55.803 -0.065 0.000 0.927 1029 Q CB 1.904 30.538 28.738 -0.172 0.000 1.229 1029 Q HN 0.470 nan 8.270 nan 0.000 0.433 1030 Y N -1.180 119.094 120.300 -0.043 0.000 2.669 1030 Y HA 0.740 5.297 4.550 0.011 0.000 0.335 1030 Y C -0.425 175.461 175.900 -0.024 0.000 1.116 1030 Y CA -1.562 56.521 58.100 -0.029 0.000 1.081 1030 Y CB 0.531 38.968 38.460 -0.038 0.000 1.297 1030 Y HN 0.685 nan 8.280 nan 0.000 0.484 1031 C N 0.010 119.396 119.300 0.144 0.000 2.595 1031 C HA 0.852 5.319 4.460 0.011 0.000 0.338 1031 C C 0.612 175.716 174.990 0.191 0.000 1.219 1031 C CA -0.232 58.826 59.018 0.066 0.000 1.811 1031 C CB 1.087 28.860 27.740 0.054 0.000 2.313 1031 C HN 1.263 nan 8.230 nan 0.000 0.499 1032 V N -1.551 118.432 119.914 0.115 0.000 2.854 1032 V HA 0.303 4.429 4.120 0.011 0.000 0.366 1032 V C 0.394 176.540 176.094 0.087 0.000 1.322 1032 V CA -0.335 62.042 62.300 0.128 0.000 1.243 1032 V CB -1.778 30.113 31.823 0.113 0.000 1.337 1032 V HN 0.980 nan 8.190 nan 0.000 0.585 1033 C N 2.173 121.523 119.300 0.083 0.000 2.657 1033 C HA 0.328 4.795 4.460 0.011 0.000 0.420 1033 C C 1.643 176.683 174.990 0.082 0.000 1.323 1033 C CA 0.204 59.263 59.018 0.068 0.000 1.894 1033 C CB -0.043 27.737 27.740 0.066 0.000 2.681 1033 C HN 0.865 nan 8.230 nan 0.000 0.613 1034 I N 0.074 120.681 120.570 0.062 0.000 3.976 1034 I HA 0.258 4.435 4.170 0.011 0.000 0.337 1034 I C 0.503 176.645 176.117 0.041 0.000 1.359 1034 I CA 0.182 61.520 61.300 0.064 0.000 1.098 1034 I CB -0.836 37.193 38.000 0.048 0.000 1.027 1034 I HN 0.674 nan 8.210 nan 0.000 0.394 1035 D N 0.755 121.176 120.400 0.035 0.000 2.658 1035 D HA 0.105 4.752 4.640 0.011 0.000 0.243 1035 D C 0.048 176.361 176.300 0.021 0.000 1.159 1035 D CA 0.045 54.051 54.000 0.010 0.000 1.084 1035 D CB 0.045 40.849 40.800 0.006 0.000 1.227 1035 D HN 0.182 nan 8.370 nan 0.000 0.636 1036 D N -0.927 119.479 120.400 0.010 0.000 2.395 1036 D HA 0.061 4.708 4.640 0.011 0.000 0.226 1036 D C 0.069 176.398 176.300 0.048 0.000 1.146 1036 D CA -0.493 53.523 54.000 0.026 0.000 0.830 1036 D CB -1.143 39.659 40.800 0.004 0.000 0.958 1036 D HN 0.439 nan 8.370 nan 0.000 0.501 1037 C N 0.156 119.485 119.300 0.048 0.000 4.529 1037 C HA -0.139 4.327 4.460 0.011 0.000 0.296 1037 C C 1.812 176.825 174.990 0.039 0.000 1.353 1037 C CA 0.549 59.598 59.018 0.051 0.000 2.011 1037 C CB -3.193 24.593 27.740 0.077 0.000 1.235 1037 C HN 0.432 nan 8.230 nan 0.000 0.784 1038 S N -0.708 115.006 115.700 0.023 0.000 2.486 1038 S HA 0.059 4.536 4.470 0.011 0.000 0.220 1038 S C 1.056 175.653 174.600 -0.006 0.000 1.011 1038 S CA 0.897 59.105 58.200 0.013 0.000 0.921 1038 S CB 0.213 63.420 63.200 0.011 0.000 0.785 1038 S HN 0.883 nan 8.310 nan 0.000 0.517 1039 S N 1.472 117.169 115.700 -0.004 0.000 2.580 1039 S HA 0.342 4.819 4.470 0.011 0.000 0.266 1039 S C 1.173 175.756 174.600 -0.028 0.000 1.354 1039 S CA 0.283 58.475 58.200 -0.015 0.000 1.008 1039 S CB 0.647 63.842 63.200 -0.008 0.000 0.898 1039 S HN 0.428 nan 8.310 nan 0.000 0.555 1040 S N 2.132 117.809 115.700 -0.037 0.000 2.593 1040 S HA 0.163 4.640 4.470 0.011 0.000 0.217 1040 S C 1.373 175.946 174.600 -0.046 0.000 0.966 1040 S CA -0.169 57.999 58.200 -0.053 0.000 0.914 1040 S CB -0.369 62.796 63.200 -0.057 0.000 0.776 1040 S HN 0.732 nan 8.310 nan 0.000 0.523 1041 N N 0.537 119.218 118.700 -0.032 0.000 2.395 1041 N HA -0.020 4.727 4.740 0.011 0.000 0.175 1041 N C 0.629 176.121 175.510 -0.029 0.000 1.029 1041 N CA 0.158 53.191 53.050 -0.029 0.000 0.897 1041 N CB -0.503 37.973 38.487 -0.017 0.000 0.991 1041 N HN 0.522 nan 8.380 nan 0.000 0.441 1042 C N 2.625 121.913 119.300 -0.019 0.000 2.409 1042 C HA -0.049 4.418 4.460 0.011 0.000 0.398 1042 C C 2.261 177.232 174.990 -0.031 0.000 1.507 1042 C CA -0.400 58.613 59.018 -0.009 0.000 1.460 1042 C CB -0.969 26.778 27.740 0.011 0.000 2.472 1042 C HN 0.311 nan 8.230 nan 0.000 0.614 1043 M N 5.732 125.304 119.600 -0.046 0.000 2.108 1043 M HA -0.078 4.409 4.480 0.011 0.000 0.261 1043 M C 1.999 178.247 176.300 -0.085 0.000 1.066 1043 M CA 2.392 57.637 55.300 -0.090 0.000 1.107 1043 M CB -1.050 31.466 32.600 -0.139 0.000 1.356 1043 M HN 0.835 nan 8.290 nan 0.000 0.406 1044 C N -0.107 119.177 119.300 -0.027 0.000 2.429 1044 C HA -0.009 4.458 4.460 0.011 0.000 0.277 1044 C C 2.751 177.776 174.990 0.058 0.000 1.262 1044 C CA 0.819 59.855 59.018 0.029 0.000 1.733 1044 C CB -2.205 25.599 27.740 0.107 0.000 2.010 1044 C HN 0.758 nan 8.230 nan 0.000 0.483 1045 G N -0.440 108.380 108.800 0.033 0.000 2.402 1045 G HA2 -0.206 3.761 3.960 0.011 0.000 0.216 1045 G HA3 -0.206 3.761 3.960 0.011 0.000 0.216 1045 G C 1.574 176.457 174.900 -0.027 0.000 1.162 1045 G CA 0.515 45.619 45.100 0.005 0.000 0.777 1045 G HN 0.676 nan 8.290 nan 0.000 0.539 1046 Q N -0.358 119.411 119.800 -0.051 0.000 2.124 1046 Q HA 0.049 4.396 4.340 0.011 0.000 0.202 1046 Q C 2.529 178.495 176.000 -0.057 0.000 0.977 1046 Q CA 0.752 56.517 55.803 -0.065 0.000 0.850 1046 Q CB -0.219 28.471 28.738 -0.079 0.000 0.901 1046 Q HN 0.437 nan 8.270 nan 0.000 0.429 1047 L N -0.071 121.091 121.223 -0.102 0.000 2.362 1047 L HA -0.094 4.253 4.340 0.011 0.000 0.219 1047 L C 1.363 178.277 176.870 0.074 0.000 1.134 1047 L CA 0.581 55.301 54.840 -0.200 0.000 0.807 1047 L CB 0.110 41.781 42.059 -0.647 0.000 0.927 1047 L HN 0.053 nan 8.230 nan 0.000 0.447 1048 S N -1.047 114.771 115.700 0.196 0.000 2.582 1048 S HA 0.262 4.739 4.470 0.011 0.000 0.234 1048 S C 1.079 175.885 174.600 0.344 0.000 0.961 1048 S CA -0.147 58.280 58.200 0.379 0.000 0.953 1048 S CB 0.504 63.952 63.200 0.413 0.000 0.800 1048 S HN 0.334 nan 8.310 nan 0.000 0.471 1049 M N -1.219 118.476 119.600 0.158 0.000 2.900 1049 M HA -0.277 4.210 4.480 0.011 0.000 0.179 1049 M C 0.431 176.661 176.300 -0.117 0.000 0.648 1049 M CA 1.792 57.148 55.300 0.093 0.000 0.684 1049 M CB -0.974 31.798 32.600 0.286 0.000 2.470 1049 M HN 0.585 nan 8.290 nan 0.000 0.275 1050 R N -0.488 119.848 120.500 -0.274 0.000 3.791 1050 R HA 0.466 4.813 4.340 0.011 0.000 0.261 1050 R C -0.976 174.913 176.300 -0.685 0.000 0.979 1050 R CA -0.086 55.702 56.100 -0.521 0.000 1.020 1050 R CB -0.501 29.344 30.300 -0.758 0.000 1.256 1050 R HN 0.589 nan 8.270 nan 0.000 0.563 1051 C N 2.637 121.706 119.300 -0.385 0.000 2.638 1051 C HA 0.507 4.973 4.460 0.011 0.000 0.410 1051 C C 0.480 175.235 174.990 -0.390 0.000 1.404 1051 C CA 0.327 59.200 59.018 -0.240 0.000 1.651 1051 C CB -1.212 26.496 27.740 -0.053 0.000 2.495 1051 C HN 0.839 nan 8.230 nan 0.000 0.606 1052 W N 4.514 125.664 121.300 -0.250 0.000 3.325 1052 W HA 0.317 4.984 4.660 0.011 0.000 0.370 1052 W C -0.136 176.169 176.519 -0.358 0.000 1.169 1052 W CA -0.578 56.604 57.345 -0.272 0.000 1.874 1052 W CB -0.411 28.903 29.460 -0.244 0.000 1.076 1052 W HN 0.619 nan 8.180 nan 0.000 0.684 1053 Y N 1.273 121.637 120.300 0.107 0.000 2.420 1053 Y HA 0.309 4.866 4.550 0.012 0.000 0.334 1053 Y C 0.685 176.615 175.900 0.049 0.000 1.094 1053 Y CA -2.036 56.101 58.100 0.062 0.000 1.126 1053 Y CB 0.822 39.318 38.460 0.061 0.000 1.217 1053 Y HN -0.084 nan 8.280 nan 0.000 0.462 1054 D N -0.037 120.501 120.400 0.229 0.000 2.539 1054 D HA 0.360 5.007 4.640 0.011 0.000 0.276 1054 D C 1.227 177.593 176.300 0.111 0.000 1.206 1054 D CA -0.281 53.800 54.000 0.136 0.000 1.081 1054 D CB 0.338 41.204 40.800 0.109 0.000 1.142 1054 D HN 0.443 nan 8.370 nan 0.000 0.595 1055 K N -0.490 119.956 120.400 0.076 0.000 2.152 1055 K HA -0.130 4.197 4.320 0.011 0.000 0.206 1055 K C 1.370 178.001 176.600 0.052 0.000 1.048 1055 K CA 2.088 58.408 56.287 0.055 0.000 0.933 1055 K CB -1.168 31.357 32.500 0.042 0.000 0.721 1055 K HN 0.583 nan 8.250 nan 0.000 0.447 1056 D N -1.471 118.966 120.400 0.062 0.000 2.336 1056 D HA 0.286 4.933 4.640 0.011 0.000 0.228 1056 D C 0.980 177.319 176.300 0.064 0.000 1.120 1056 D CA 0.853 54.888 54.000 0.058 0.000 0.839 1056 D CB 0.197 41.034 40.800 0.061 0.000 0.932 1056 D HN 0.575 nan 8.370 nan 0.000 0.509 1057 G N 0.919 109.758 108.800 0.063 0.000 2.155 1057 G HA2 -0.364 3.603 3.960 0.011 0.000 0.257 1057 G HA3 -0.364 3.603 3.960 0.011 0.000 0.257 1057 G C 0.421 175.411 174.900 0.150 0.000 0.983 1057 G CA -0.104 45.010 45.100 0.023 0.000 0.676 1057 G HN 0.309 nan 8.290 nan 0.000 0.528 1058 R N -0.764 119.853 120.500 0.194 0.000 2.486 1058 R HA 0.676 5.023 4.340 0.011 0.000 0.286 1058 R C 1.078 177.497 176.300 0.198 0.000 0.999 1058 R CA -0.895 55.335 56.100 0.217 0.000 0.993 1058 R CB 0.874 31.265 30.300 0.151 0.000 1.084 1058 R HN 0.216 nan 8.270 nan 0.000 0.487 1059 L N 2.754 124.013 121.223 0.059 0.000 2.499 1059 L HA 0.011 4.358 4.340 0.011 0.000 0.281 1059 L C 0.122 177.012 176.870 0.034 0.000 1.234 1059 L CA 0.198 54.957 54.840 -0.135 0.000 0.839 1059 L CB 0.127 41.869 42.059 -0.528 0.000 1.104 1059 L HN 0.366 nan 8.230 nan 0.000 0.500 1060 L N 3.925 125.226 121.223 0.130 0.000 2.380 1060 L HA 0.122 4.469 4.340 0.011 0.000 0.273 1060 L C -1.283 175.712 176.870 0.209 0.000 1.138 1060 L CA -1.521 53.437 54.840 0.197 0.000 0.832 1060 L CB 0.652 42.877 42.059 0.276 0.000 1.124 1060 L HN 0.433 nan 8.230 nan 0.000 0.454 1061 P HA -0.240 nan 4.420 nan 0.000 0.218 1061 P C 0.654 178.051 177.300 0.162 0.000 1.152 1061 P CA 1.217 64.398 63.100 0.135 0.000 0.857 1061 P CB 0.038 31.799 31.700 0.103 0.000 0.787 1062 E N -0.624 119.701 120.200 0.209 0.000 2.301 1062 E HA -0.050 4.307 4.350 0.011 0.000 0.195 1062 E C -0.382 176.360 176.600 0.238 0.000 1.171 1062 E CA -0.335 56.194 56.400 0.215 0.000 1.142 1062 E CB -1.126 28.713 29.700 0.232 0.000 1.218 1062 E HN 0.244 nan 8.360 nan 0.000 0.448 1063 F N 2.501 122.435 119.950 -0.027 0.000 2.411 1063 F HA 0.237 4.771 4.527 0.012 0.000 0.355 1063 F C 0.433 176.060 175.800 -0.289 0.000 1.117 1063 F CA -1.240 56.545 58.000 -0.358 0.000 1.139 1063 F CB 0.842 39.634 39.000 -0.347 0.000 1.120 1063 F HN -0.150 nan 8.300 nan 0.000 0.493 1064 N N 7.468 125.640 118.700 -0.880 0.000 2.434 1064 N HA -0.027 4.720 4.740 0.011 0.000 0.273 1064 N C 1.043 176.261 175.510 -0.486 0.000 1.210 1064 N CA 0.093 52.819 53.050 -0.540 0.000 0.992 1064 N CB 0.340 38.542 38.487 -0.476 0.000 1.355 1064 N HN 0.712 nan 8.380 nan 0.000 0.495 1065 M N 1.616 121.124 119.600 -0.154 0.000 2.213 1065 M HA -0.139 4.348 4.480 0.011 0.000 0.263 1065 M C 1.810 178.105 176.300 -0.009 0.000 1.062 1065 M CA 0.922 56.231 55.300 0.015 0.000 1.105 1065 M CB -1.078 31.578 32.600 0.094 0.000 1.385 1065 M HN 0.562 nan 8.290 nan 0.000 0.417 1066 A N 0.424 123.217 122.820 -0.045 0.000 1.854 1066 A HA 0.021 4.348 4.320 0.011 0.000 0.214 1066 A C 1.452 179.012 177.584 -0.040 0.000 1.192 1066 A CA 1.846 53.872 52.037 -0.018 0.000 0.611 1066 A CB -0.826 18.163 19.000 -0.019 0.000 0.832 1066 A HN 0.506 nan 8.150 nan 0.000 0.442 1067 E N 0.989 121.125 120.200 -0.106 0.000 2.546 1067 E HA 0.553 4.910 4.350 0.011 0.000 0.227 1067 E C -2.970 173.495 176.600 -0.226 0.000 1.009 1067 E CA -2.212 54.120 56.400 -0.113 0.000 0.813 1067 E CB -0.165 29.481 29.700 -0.091 0.000 1.269 1067 E HN 0.411 nan 8.360 nan 0.000 0.432 1068 P HA 0.217 nan 4.420 nan 0.000 0.268 1068 P C -2.240 174.920 177.300 -0.234 0.000 1.204 1068 P CA -0.710 62.196 63.100 -0.322 0.000 0.768 1068 P CB 0.860 32.538 31.700 -0.038 0.000 0.842 1069 P HA 0.271 nan 4.420 nan 0.000 0.285 1069 P C -0.768 176.565 177.300 0.055 0.000 1.269 1069 P CA -0.498 62.540 63.100 -0.103 0.000 0.844 1069 P CB 1.055 32.678 31.700 -0.129 0.000 1.094 1070 L N 2.137 123.450 121.223 0.150 0.000 2.410 1070 L HA 0.259 4.606 4.340 0.011 0.000 0.273 1070 L C 0.734 177.755 176.870 0.252 0.000 1.144 1070 L CA -0.135 54.820 54.840 0.191 0.000 0.863 1070 L CB -0.263 41.970 42.059 0.289 0.000 1.140 1070 L HN 0.230 nan 8.230 nan 0.000 0.463 1071 I N 3.320 123.983 120.570 0.154 0.000 2.392 1071 I HA 0.287 4.464 4.170 0.011 0.000 0.295 1071 I C -0.632 175.558 176.117 0.121 0.000 0.985 1071 I CA -0.211 61.224 61.300 0.225 0.000 1.221 1071 I CB 1.321 39.423 38.000 0.170 0.000 1.366 1071 I HN 0.365 nan 8.210 nan 0.000 0.467 1072 F N 4.414 124.514 119.950 0.249 0.000 2.434 1072 F HA 0.336 4.871 4.527 0.012 0.000 0.355 1072 F C 0.511 176.427 175.800 0.192 0.000 1.115 1072 F CA -0.644 57.492 58.000 0.227 0.000 1.010 1072 F CB 1.003 40.092 39.000 0.148 0.000 1.234 1072 F HN 0.424 nan 8.300 nan 0.000 0.439 1073 E N 1.435 121.819 120.200 0.308 0.000 2.345 1073 E HA 0.253 4.610 4.350 0.011 0.000 0.259 1073 E C -0.462 176.272 176.600 0.222 0.000 1.117 1073 E CA -0.690 55.865 56.400 0.258 0.000 0.913 1073 E CB 1.034 30.843 29.700 0.182 0.000 1.057 1073 E HN 0.456 nan 8.360 nan 0.000 0.432 1074 C N 2.063 121.471 119.300 0.179 0.000 2.676 1074 C HA 0.104 4.570 4.460 0.011 0.000 0.416 1074 C C 0.735 175.804 174.990 0.131 0.000 1.299 1074 C CA -0.384 58.724 59.018 0.150 0.000 2.048 1074 C CB -1.090 26.728 27.740 0.131 0.000 2.713 1074 C HN 0.781 nan 8.230 nan 0.000 0.624 1075 N N 0.312 119.081 118.700 0.114 0.000 3.002 1075 N HA 0.335 5.081 4.740 0.011 0.000 0.331 1075 N C 0.647 176.190 175.510 0.056 0.000 1.384 1075 N CA -0.719 52.390 53.050 0.098 0.000 0.780 1075 N CB 0.141 38.660 38.487 0.053 0.000 1.492 1075 N HN 0.753 nan 8.380 nan 0.000 0.608 1076 H N -2.396 116.688 119.070 0.024 0.000 2.559 1076 H HA 0.259 4.823 4.556 0.013 0.000 0.273 1076 H C 0.819 176.115 175.328 -0.054 0.000 1.000 1076 H CA 0.881 56.918 56.048 -0.018 0.000 1.195 1076 H CB -0.338 29.409 29.762 -0.025 0.000 1.368 1076 H HN 0.629 nan 8.280 nan 0.000 0.592 1077 A N 1.041 123.638 122.820 -0.372 0.000 2.095 1077 A HA 0.122 4.449 4.320 0.011 0.000 0.212 1077 A C 1.424 178.808 177.584 -0.334 0.000 1.162 1077 A CA -0.050 51.753 52.037 -0.390 0.000 0.753 1077 A CB -0.336 18.430 19.000 -0.389 0.000 0.840 1077 A HN 0.427 nan 8.150 nan 0.000 0.468 1078 C N 0.532 119.790 119.300 -0.069 0.000 2.758 1078 C HA 0.284 4.751 4.460 0.011 0.000 0.371 1078 C C 2.127 177.117 174.990 0.001 0.000 1.342 1078 C CA 0.634 59.694 59.018 0.069 0.000 2.257 1078 C CB 0.623 28.433 27.740 0.117 0.000 2.621 1078 C HN 0.657 nan 8.230 nan 0.000 0.730 1079 S N -0.803 114.936 115.700 0.065 0.000 2.557 1079 S HA 0.128 4.605 4.470 0.011 0.000 0.223 1079 S C 0.347 175.003 174.600 0.094 0.000 0.969 1079 S CA -0.297 57.929 58.200 0.044 0.000 0.927 1079 S CB -0.823 62.417 63.200 0.066 0.000 0.806 1079 S HN 0.901 nan 8.310 nan 0.000 0.489 1080 C N -0.742 118.632 119.300 0.123 0.000 2.345 1080 C HA 0.810 5.277 4.460 0.011 0.000 0.369 1080 C C 0.201 175.322 174.990 0.219 0.000 1.273 1080 C CA -1.444 57.704 59.018 0.217 0.000 2.310 1080 C CB -0.976 26.872 27.740 0.181 0.000 2.219 1080 C HN 0.538 nan 8.230 nan 0.000 0.587 1081 W N 0.137 121.452 121.300 0.026 0.000 2.251 1081 W HA 0.549 5.215 4.660 0.011 0.000 0.329 1081 W C 1.669 178.202 176.519 0.023 0.000 1.234 1081 W CA -0.330 57.028 57.345 0.021 0.000 1.228 1081 W CB 0.327 29.797 29.460 0.016 0.000 1.135 1081 W HN 0.766 nan 8.180 nan 0.000 0.576 1082 R N 2.241 122.841 120.500 0.167 0.000 2.316 1082 R HA -0.194 4.153 4.340 0.011 0.000 0.232 1082 R C 1.177 177.551 176.300 0.124 0.000 1.137 1082 R CA 1.824 57.987 56.100 0.106 0.000 1.012 1082 R CB -0.645 29.685 30.300 0.050 0.000 0.859 1082 R HN 0.527 nan 8.270 nan 0.000 0.474 1083 N N -0.811 117.998 118.700 0.183 0.000 2.203 1083 N HA -0.018 4.728 4.740 0.011 0.000 0.207 1083 N C 0.268 175.837 175.510 0.099 0.000 1.130 1083 N CA 0.214 53.338 53.050 0.123 0.000 0.861 1083 N CB -1.119 37.443 38.487 0.126 0.000 1.005 1083 N HN 0.300 nan 8.380 nan 0.000 0.507 1084 C N 0.676 120.050 119.300 0.123 0.000 2.775 1084 C HA 0.261 4.728 4.460 0.011 0.000 0.391 1084 C C 1.932 176.963 174.990 0.069 0.000 1.295 1084 C CA -0.667 58.409 59.018 0.098 0.000 2.119 1084 C CB 0.666 28.478 27.740 0.120 0.000 2.705 1084 C HN 0.369 nan 8.230 nan 0.000 0.710 1085 R N 1.026 121.567 120.500 0.068 0.000 2.148 1085 R HA -0.076 4.271 4.340 0.011 0.000 0.227 1085 R C 0.872 177.230 176.300 0.098 0.000 1.103 1085 R CA 1.252 57.393 56.100 0.068 0.000 0.983 1085 R CB -0.640 29.709 30.300 0.082 0.000 0.874 1085 R HN 0.798 nan 8.270 nan 0.000 0.451 1086 N N 1.420 120.202 118.700 0.136 0.000 2.652 1086 N HA -0.004 4.742 4.740 0.011 0.000 0.259 1086 N C -0.966 174.627 175.510 0.138 0.000 1.240 1086 N CA 0.162 53.344 53.050 0.221 0.000 0.951 1086 N CB 0.006 38.617 38.487 0.206 0.000 1.281 1086 N HN 0.026 nan 8.380 nan 0.000 0.507 1087 R N -0.400 120.089 120.500 -0.017 0.000 2.631 1087 R HA 0.305 4.652 4.340 0.011 0.000 0.289 1087 R C -0.463 175.696 176.300 -0.235 0.000 1.303 1087 R CA -0.390 55.667 56.100 -0.072 0.000 0.989 1087 R CB 1.312 31.605 30.300 -0.012 0.000 1.208 1087 R HN -0.019 nan 8.270 nan 0.000 0.461 1088 V N 0.948 120.649 119.914 -0.355 0.000 3.278 1088 V HA -0.013 4.113 4.120 0.011 0.000 0.215 1088 V C 1.657 177.494 176.094 -0.429 0.000 1.287 1088 V CA 0.235 62.279 62.300 -0.426 0.000 1.302 1088 V CB 0.353 31.733 31.823 -0.739 0.000 1.228 1088 V HN 0.437 nan 8.190 nan 0.000 0.523 1089 V N 2.236 121.825 119.914 -0.541 0.000 2.469 1089 V HA -0.288 3.839 4.120 0.011 0.000 0.251 1089 V C 2.407 178.216 176.094 -0.476 0.000 1.064 1089 V CA 2.410 64.167 62.300 -0.904 0.000 1.066 1089 V CB -1.156 30.263 31.823 -0.673 0.000 0.667 1089 V HN 0.853 nan 8.190 nan 0.000 0.461 1090 Q N -0.013 119.635 119.800 -0.252 0.000 2.515 1090 Q HA -0.039 4.308 4.340 0.011 0.000 0.212 1090 Q C 1.048 176.998 176.000 -0.084 0.000 0.970 1090 Q CA 0.852 56.577 55.803 -0.129 0.000 0.941 1090 Q CB -0.316 28.382 28.738 -0.066 0.000 0.998 1090 Q HN 0.579 nan 8.270 nan 0.000 0.518 1091 N N 0.603 119.243 118.700 -0.100 0.000 2.205 1091 N HA 0.155 4.902 4.740 0.011 0.000 0.201 1091 N C 0.448 175.979 175.510 0.035 0.000 1.128 1091 N CA 0.942 53.976 53.050 -0.027 0.000 0.867 1091 N CB 1.212 39.683 38.487 -0.027 0.000 0.996 1091 N HN 0.426 nan 8.380 nan 0.000 0.503 1092 G N 1.345 110.184 108.800 0.064 0.000 2.750 1092 G HA2 -0.282 3.685 3.960 0.011 0.000 0.228 1092 G HA3 -0.282 3.685 3.960 0.011 0.000 0.228 1092 G C -0.442 174.630 174.900 0.286 0.000 1.367 1092 G CA -0.552 44.656 45.100 0.180 0.000 0.871 1092 G HN 0.273 nan 8.290 nan 0.000 0.560 1093 L N 0.441 121.781 121.223 0.195 0.000 2.525 1093 L HA 0.540 4.886 4.340 0.011 0.000 0.278 1093 L C 1.841 178.757 176.870 0.076 0.000 1.218 1093 L CA 2.600 57.497 54.840 0.094 0.000 0.878 1093 L CB 0.590 42.686 42.059 0.061 0.000 1.127 1093 L HN 1.734 nan 8.230 nan 0.000 0.492 1094 R N 3.489 124.011 120.500 0.037 0.000 2.526 1094 R HA 0.708 5.055 4.340 0.011 0.000 0.346 1094 R C 0.131 176.439 176.300 0.013 0.000 0.926 1094 R CA 0.354 56.478 56.100 0.040 0.000 1.147 1094 R CB -0.725 29.617 30.300 0.069 0.000 1.629 1094 R HN 0.887 nan 8.270 nan 0.000 0.516 1095 A N 1.309 124.119 122.820 -0.017 0.000 2.288 1095 A HA 0.680 5.007 4.320 0.011 0.000 0.320 1095 A C -0.270 177.309 177.584 -0.008 0.000 1.217 1095 A CA -0.746 51.280 52.037 -0.019 0.000 0.840 1095 A CB 0.336 19.306 19.000 -0.049 0.000 1.179 1095 A HN 0.460 nan 8.150 nan 0.000 0.504 1096 R N 2.311 122.813 120.500 0.003 0.000 2.357 1096 R HA 0.305 4.652 4.340 0.011 0.000 0.330 1096 R C -0.614 175.694 176.300 0.013 0.000 1.102 1096 R CA 0.335 56.440 56.100 0.009 0.000 0.974 1096 R CB -0.163 30.142 30.300 0.008 0.000 1.002 1096 R HN 0.641 nan 8.270 nan 0.000 0.463 1097 L N 1.678 122.913 121.223 0.020 0.000 2.335 1097 L HA 0.491 4.838 4.340 0.011 0.000 0.268 1097 L C 0.004 176.904 176.870 0.052 0.000 1.016 1097 L CA -0.885 53.978 54.840 0.038 0.000 0.805 1097 L CB 1.480 43.564 42.059 0.042 0.000 1.311 1097 L HN 0.503 nan 8.230 nan 0.000 0.456 1098 Q N 1.407 121.258 119.800 0.086 0.000 2.295 1098 Q HA 0.345 4.692 4.340 0.011 0.000 0.268 1098 Q C -1.902 174.197 176.000 0.166 0.000 1.010 1098 Q CA -0.806 55.059 55.803 0.102 0.000 0.856 1098 Q CB 2.676 31.470 28.738 0.093 0.000 1.349 1098 Q HN 0.473 nan 8.270 nan 0.000 0.412 1099 L N 5.546 126.827 121.223 0.097 0.000 2.290 1099 L HA 0.492 4.839 4.340 0.011 0.000 0.284 1099 L C -1.494 175.497 176.870 0.201 0.000 1.078 1099 L CA 0.132 54.997 54.840 0.041 0.000 0.815 1099 L CB 0.302 42.241 42.059 -0.200 0.000 1.162 1099 L HN 0.594 nan 8.230 nan 0.000 0.435 1100 Y N 2.723 123.119 120.300 0.161 0.000 2.615 1100 Y HA 0.747 5.303 4.550 0.010 0.000 0.341 1100 Y C -0.880 175.140 175.900 0.200 0.000 1.089 1100 Y CA -1.590 56.628 58.100 0.197 0.000 1.049 1100 Y CB 0.846 39.354 38.460 0.079 0.000 1.296 1100 Y HN 0.616 nan 8.280 nan 0.000 0.470 1101 R N 2.155 122.677 120.500 0.037 0.000 2.221 1101 R HA 0.434 4.781 4.340 0.011 0.000 0.327 1101 R C -0.187 176.028 176.300 -0.141 0.000 1.033 1101 R CA 0.158 55.981 56.100 -0.462 0.000 0.887 1101 R CB 0.357 30.226 30.300 -0.717 0.000 1.057 1101 R HN 1.011 nan 8.270 nan 0.000 0.455 1102 T N 0.254 114.657 114.554 -0.252 0.000 2.867 1102 T HA 0.523 4.880 4.350 0.011 0.000 0.286 1102 T C 1.119 175.763 174.700 -0.093 0.000 1.022 1102 T CA 0.140 62.221 62.100 -0.032 0.000 0.933 1102 T CB 1.182 70.017 68.868 -0.055 0.000 1.280 1102 T HN 0.548 nan 8.240 nan 0.000 0.566 1103 R N -0.612 119.862 120.500 -0.043 0.000 2.119 1103 R HA 0.385 4.731 4.340 0.011 0.000 0.202 1103 R C 2.346 178.605 176.300 -0.068 0.000 1.114 1103 R CA 1.468 57.531 56.100 -0.062 0.000 1.089 1103 R CB -1.519 28.761 30.300 -0.033 0.000 1.000 1103 R HN 0.885 nan 8.270 nan 0.000 0.487 1104 D N 0.845 121.215 120.400 -0.049 0.000 2.234 1104 D HA 0.228 4.874 4.640 0.011 0.000 0.205 1104 D C 1.142 177.393 176.300 -0.081 0.000 0.962 1104 D CA 1.268 55.234 54.000 -0.056 0.000 0.855 1104 D CB -0.207 40.569 40.800 -0.038 0.000 0.951 1104 D HN 0.674 nan 8.370 nan 0.000 0.500 1105 M N -2.683 116.864 119.600 -0.087 0.000 2.134 1105 M HA 0.552 5.039 4.480 0.011 0.000 0.249 1105 M C 0.863 177.101 176.300 -0.103 0.000 0.955 1105 M CA -0.449 54.787 55.300 -0.106 0.000 1.037 1105 M CB 1.139 33.680 32.600 -0.098 0.000 2.110 1105 M HN 0.279 nan 8.290 nan 0.000 0.449 1106 G N 2.916 111.648 108.800 -0.114 0.000 2.596 1106 G HA2 -0.270 3.697 3.960 0.011 0.000 0.421 1106 G HA3 -0.270 3.697 3.960 0.011 0.000 0.421 1106 G C -0.797 173.976 174.900 -0.212 0.000 1.364 1106 G CA 0.884 45.913 45.100 -0.119 0.000 0.954 1106 G HN 0.837 nan 8.290 nan 0.000 0.524 1107 W N -0.052 121.206 121.300 -0.069 0.000 2.253 1107 W HA 0.590 5.262 4.660 0.020 0.000 0.348 1107 W C 0.747 177.127 176.519 -0.231 0.000 1.229 1107 W CA 0.469 57.701 57.345 -0.189 0.000 1.335 1107 W CB 1.314 30.649 29.460 -0.208 0.000 1.165 1107 W HN 0.819 nan 8.180 nan 0.000 0.631 1108 G N -0.481 108.173 108.800 -0.243 0.000 2.708 1108 G HA2 0.660 4.627 3.960 0.011 0.000 0.289 1108 G HA3 0.660 4.627 3.960 0.011 0.000 0.289 1108 G C -2.164 172.563 174.900 -0.287 0.000 1.416 1108 G CA -0.867 44.040 45.100 -0.321 0.000 0.829 1108 G HN 0.308 nan 8.290 nan 0.000 0.480 1109 V N 0.077 119.998 119.914 0.011 0.000 2.604 1109 V HA 0.822 4.949 4.120 0.011 0.000 0.305 1109 V C -0.057 176.217 176.094 0.300 0.000 1.043 1109 V CA -0.853 61.551 62.300 0.173 0.000 0.888 1109 V CB 1.586 33.507 31.823 0.164 0.000 0.995 1109 V HN 1.138 nan 8.190 nan 0.000 0.429 1110 R N 1.682 122.376 120.500 0.324 0.000 2.774 1110 R HA 0.779 5.126 4.340 0.011 0.000 0.272 1110 R C -0.743 175.618 176.300 0.102 0.000 1.000 1110 R CA -0.508 55.717 56.100 0.209 0.000 0.906 1110 R CB 1.849 32.241 30.300 0.153 0.000 1.227 1110 R HN 0.556 nan 8.270 nan 0.000 0.468 1111 S N 0.877 116.608 115.700 0.052 0.000 2.562 1111 S HA 0.300 4.777 4.470 0.011 0.000 0.275 1111 S C 0.517 175.123 174.600 0.009 0.000 1.281 1111 S CA -0.876 57.339 58.200 0.026 0.000 1.045 1111 S CB 0.544 63.753 63.200 0.014 0.000 0.962 1111 S HN 0.633 nan 8.310 nan 0.000 0.503 1112 L N 3.507 124.735 121.223 0.008 0.000 2.607 1112 L HA 0.250 4.597 4.340 0.011 0.000 0.228 1112 L C 0.881 177.749 176.870 -0.002 0.000 1.123 1112 L CA -0.073 54.766 54.840 -0.002 0.000 0.890 1112 L CB -0.298 41.762 42.059 0.002 0.000 1.103 1112 L HN 0.742 nan 8.230 nan 0.000 0.468 1113 Q N -2.305 117.496 119.800 0.002 0.000 2.882 1113 Q HA 0.392 4.738 4.340 0.011 0.000 0.315 1113 Q C -1.384 174.619 176.000 0.006 0.000 1.004 1113 Q CA -1.074 54.731 55.803 0.004 0.000 0.777 1113 Q CB 1.467 30.209 28.738 0.007 0.000 1.506 1113 Q HN -0.153 nan 8.270 nan 0.000 0.489 1114 D N 0.836 121.242 120.400 0.009 0.000 2.198 1114 D HA 0.440 5.087 4.640 0.011 0.000 0.245 1114 D C -0.670 175.641 176.300 0.019 0.000 1.079 1114 D CA -0.143 53.865 54.000 0.013 0.000 0.854 1114 D CB 1.373 42.181 40.800 0.013 0.000 1.148 1114 D HN 0.376 nan 8.370 nan 0.000 0.456 1115 I N 3.745 124.328 120.570 0.022 0.000 2.354 1115 I HA 0.222 4.398 4.170 0.011 0.000 0.286 1115 I C -2.347 173.796 176.117 0.043 0.000 1.007 1115 I CA -2.050 59.269 61.300 0.031 0.000 1.167 1115 I CB 1.725 39.740 38.000 0.025 0.000 1.320 1115 I HN -0.072 nan 8.210 nan 0.000 0.458 1116 P HA 0.173 nan 4.420 nan 0.000 0.272 1116 P C -2.437 174.910 177.300 0.078 0.000 1.223 1116 P CA -1.033 62.103 63.100 0.060 0.000 0.784 1116 P CB -0.002 31.735 31.700 0.061 0.000 0.923 1117 P HA -0.001 nan 4.420 nan 0.000 0.269 1117 P C 0.800 178.167 177.300 0.112 0.000 1.211 1117 P CA 1.191 64.344 63.100 0.090 0.000 0.781 1117 P CB 0.076 31.821 31.700 0.075 0.000 0.877 1118 G N 0.341 109.218 108.800 0.128 0.000 2.179 1118 G HA2 -0.218 3.748 3.960 0.011 0.000 0.257 1118 G HA3 -0.218 3.748 3.960 0.011 0.000 0.257 1118 G C 0.115 175.183 174.900 0.280 0.000 1.010 1118 G CA 0.236 45.408 45.100 0.121 0.000 0.736 1118 G HN 0.605 nan 8.290 nan 0.000 0.513 1119 T N 0.431 115.173 114.554 0.314 0.000 2.837 1119 T HA 0.489 4.845 4.350 0.011 0.000 0.285 1119 T C -0.106 174.802 174.700 0.348 0.000 0.984 1119 T CA -0.402 61.894 62.100 0.325 0.000 1.049 1119 T CB 1.357 70.323 68.868 0.162 0.000 0.947 1119 T HN 0.505 nan 8.240 nan 0.000 0.472 1120 F N 4.592 124.599 119.950 0.095 0.000 2.472 1120 F HA 0.347 4.879 4.527 0.010 0.000 0.364 1120 F C 0.605 176.292 175.800 -0.188 0.000 1.090 1120 F CA -0.336 57.411 58.000 -0.422 0.000 1.188 1120 F CB 0.201 38.943 39.000 -0.431 0.000 1.105 1120 F HN 0.327 nan 8.300 nan 0.000 0.536 1121 V N 4.784 124.171 119.914 -0.878 0.000 2.635 1121 V HA 0.063 4.190 4.120 0.011 0.000 0.233 1121 V C 0.669 176.206 176.094 -0.929 0.000 1.097 1121 V CA 1.111 63.018 62.300 -0.656 0.000 1.134 1121 V CB 0.040 31.701 31.823 -0.270 0.000 0.841 1121 V HN 0.973 nan 8.190 nan 0.000 0.496 1122 C N -1.331 117.494 119.300 -0.791 0.000 3.323 1122 C HA 0.753 5.220 4.460 0.011 0.000 0.324 1122 C C -0.647 174.257 174.990 -0.143 0.000 1.428 1122 C CA -0.974 57.774 59.018 -0.450 0.000 1.368 1122 C CB 1.587 29.271 27.740 -0.093 0.000 1.731 1122 C HN 0.534 nan 8.230 nan 0.000 0.455 1123 E N -0.435 119.785 120.200 0.033 0.000 2.202 1123 E HA 0.403 4.760 4.350 0.011 0.000 0.272 1123 E C -1.898 174.674 176.600 -0.048 0.000 0.951 1123 E CA -0.502 55.903 56.400 0.009 0.000 0.813 1123 E CB 1.503 31.239 29.700 0.061 0.000 1.151 1123 E HN 0.731 nan 8.360 nan 0.000 0.398 1124 Y N 4.210 124.299 120.300 -0.352 0.000 2.595 1124 Y HA 0.264 4.823 4.550 0.016 0.000 0.347 1124 Y C -1.048 174.695 175.900 -0.262 0.000 1.025 1124 Y CA -0.312 57.605 58.100 -0.304 0.000 1.295 1124 Y CB 0.292 38.360 38.460 -0.654 0.000 1.147 1124 Y HN 0.173 nan 8.280 nan 0.000 0.515 1125 V N 5.402 125.109 119.914 -0.346 0.000 2.532 1125 V HA 0.893 5.020 4.120 0.011 0.000 0.295 1125 V C 0.426 176.352 176.094 -0.281 0.000 1.041 1125 V CA 0.138 62.287 62.300 -0.251 0.000 0.926 1125 V CB 1.108 32.801 31.823 -0.217 0.000 0.992 1125 V HN 0.906 nan 8.190 nan 0.000 0.457 1126 G N 2.567 111.288 108.800 -0.132 0.000 2.500 1126 G HA2 0.355 4.322 3.960 0.011 0.000 0.299 1126 G HA3 0.355 4.322 3.960 0.011 0.000 0.299 1126 G C -1.334 173.576 174.900 0.017 0.000 1.242 1126 G CA -0.547 44.519 45.100 -0.056 0.000 0.859 1126 G HN 0.587 nan 8.290 nan 0.000 0.481 1127 E N 0.172 120.435 120.200 0.105 0.000 2.152 1127 E HA 0.366 4.723 4.350 0.011 0.000 0.285 1127 E C -0.787 175.878 176.600 0.108 0.000 1.043 1127 E CA -0.605 55.855 56.400 0.100 0.000 0.839 1127 E CB 0.968 30.811 29.700 0.239 0.000 1.069 1127 E HN 0.292 nan 8.360 nan 0.000 0.399 1128 L N 7.539 128.795 121.223 0.055 0.000 2.369 1128 L HA 0.294 4.641 4.340 0.011 0.000 0.279 1128 L C -0.446 176.520 176.870 0.159 0.000 1.108 1128 L CA 0.275 55.178 54.840 0.104 0.000 0.852 1128 L CB 0.211 42.269 42.059 -0.003 0.000 1.169 1128 L HN 0.447 nan 8.230 nan 0.000 0.452 1129 I N 1.137 121.861 120.570 0.256 0.000 2.934 1129 I HA 0.693 4.870 4.170 0.011 0.000 0.306 1129 I C 0.001 176.330 176.117 0.353 0.000 1.110 1129 I CA -0.799 60.659 61.300 0.264 0.000 1.019 1129 I CB 2.141 40.254 38.000 0.188 0.000 1.227 1129 I HN 0.570 nan 8.210 nan 0.000 0.434 1130 S N 1.309 117.156 115.700 0.244 0.000 2.600 1130 S HA 0.063 4.539 4.470 0.011 0.000 0.265 1130 S C 0.701 175.254 174.600 -0.078 0.000 1.325 1130 S CA -0.017 58.170 58.200 -0.021 0.000 1.002 1130 S CB 1.324 64.509 63.200 -0.024 0.000 0.921 1130 S HN 0.886 nan 8.310 nan 0.000 0.554 1131 D N 1.084 121.347 120.400 -0.228 0.000 2.097 1131 D HA -0.176 4.471 4.640 0.011 0.000 0.195 1131 D C 2.062 178.327 176.300 -0.057 0.000 0.989 1131 D CA 1.921 55.849 54.000 -0.119 0.000 0.827 1131 D CB -0.360 40.346 40.800 -0.157 0.000 0.966 1131 D HN 0.730 nan 8.370 nan 0.000 0.456 1132 S N -0.183 115.478 115.700 -0.065 0.000 2.474 1132 S HA -0.162 4.315 4.470 0.011 0.000 0.235 1132 S C 1.729 176.329 174.600 0.000 0.000 0.997 1132 S CA 1.136 59.320 58.200 -0.027 0.000 0.949 1132 S CB 0.110 63.294 63.200 -0.026 0.000 0.766 1132 S HN 0.180 nan 8.310 nan 0.000 0.517 1133 E N 2.320 122.527 120.200 0.012 0.000 2.086 1133 E HA 0.231 4.588 4.350 0.011 0.000 0.190 1133 E C 2.008 178.642 176.600 0.057 0.000 0.975 1133 E CA 1.202 57.627 56.400 0.042 0.000 0.813 1133 E CB -0.880 28.860 29.700 0.066 0.000 0.768 1133 E HN 0.504 nan 8.360 nan 0.000 0.457 1134 A N 0.711 123.565 122.820 0.057 0.000 1.969 1134 A HA -0.140 4.187 4.320 0.011 0.000 0.218 1134 A C 1.955 179.568 177.584 0.049 0.000 1.169 1134 A CA 1.610 53.690 52.037 0.070 0.000 0.635 1134 A CB -0.648 18.395 19.000 0.071 0.000 0.810 1134 A HN 0.294 nan 8.150 nan 0.000 0.445 1135 D N -0.679 119.737 120.400 0.026 0.000 2.371 1135 D HA 0.021 4.667 4.640 0.011 0.000 0.234 1135 D C 0.906 177.218 176.300 0.020 0.000 1.049 1135 D CA 0.540 54.549 54.000 0.015 0.000 0.907 1135 D CB 0.349 41.150 40.800 0.001 0.000 0.891 1135 D HN 0.186 nan 8.370 nan 0.000 0.531 1136 V N 0.011 119.945 119.914 0.033 0.000 3.398 1136 V HA 0.204 4.331 4.120 0.011 0.000 0.298 1136 V C 0.212 176.337 176.094 0.051 0.000 1.496 1136 V CA -0.205 62.115 62.300 0.035 0.000 1.044 1136 V CB 0.130 31.971 31.823 0.031 0.000 0.880 1136 V HN -0.059 nan 8.190 nan 0.000 0.443 1137 R N 0.454 120.995 120.500 0.068 0.000 2.368 1137 R HA 0.555 4.902 4.340 0.011 0.000 0.302 1137 R C 1.324 177.673 176.300 0.081 0.000 1.002 1137 R CA 0.556 56.715 56.100 0.098 0.000 0.929 1137 R CB 1.431 31.815 30.300 0.141 0.000 1.073 1137 R HN 0.387 nan 8.270 nan 0.000 0.464 1138 E N 2.575 122.829 120.200 0.090 0.000 2.015 1138 E HA -0.117 4.240 4.350 0.011 0.000 0.191 1138 E C 0.860 177.498 176.600 0.063 0.000 0.991 1138 E CA 1.676 58.116 56.400 0.067 0.000 0.802 1138 E CB -0.544 29.200 29.700 0.073 0.000 0.759 1138 E HN 0.770 nan 8.360 nan 0.000 0.447 1139 E N 2.000 122.254 120.200 0.090 0.000 2.324 1139 E HA 0.343 4.700 4.350 0.011 0.000 0.271 1139 E C 0.117 176.770 176.600 0.088 0.000 1.028 1139 E CA 0.135 56.583 56.400 0.081 0.000 0.890 1139 E CB 0.206 29.947 29.700 0.067 0.000 1.004 1139 E HN 0.638 nan 8.360 nan 0.000 0.431 1140 D N 0.615 121.047 120.400 0.054 0.000 2.594 1140 D HA 0.050 4.697 4.640 0.011 0.000 0.256 1140 D C 0.394 176.708 176.300 0.022 0.000 1.393 1140 D CA 0.121 54.149 54.000 0.047 0.000 0.797 1140 D CB -0.086 40.715 40.800 0.001 0.000 1.110 1140 D HN 0.250 nan 8.370 nan 0.000 0.495 1141 S N -0.357 115.326 115.700 -0.028 0.000 2.603 1141 S HA 0.055 4.532 4.470 0.011 0.000 0.220 1141 S C 0.219 174.602 174.600 -0.362 0.000 0.967 1141 S CA 0.107 58.224 58.200 -0.137 0.000 0.920 1141 S CB -0.275 62.755 63.200 -0.283 0.000 0.773 1141 S HN 0.334 nan 8.310 nan 0.000 0.529 1142 Y N 0.383 120.720 120.300 0.061 0.000 2.588 1142 Y HA 0.442 5.001 4.550 0.015 0.000 0.247 1142 Y C 0.451 176.458 175.900 0.178 0.000 1.157 1142 Y CA -0.656 57.489 58.100 0.075 0.000 1.215 1142 Y CB 0.126 38.559 38.460 -0.045 0.000 1.245 1142 Y HN 0.093 nan 8.280 nan 0.000 0.534 1143 L N 0.316 121.680 121.223 0.235 0.000 2.453 1143 L HA 0.189 4.536 4.340 0.011 0.000 0.261 1143 L C -0.934 176.053 176.870 0.195 0.000 1.179 1143 L CA 0.016 54.988 54.840 0.220 0.000 0.813 1143 L CB 0.801 42.938 42.059 0.131 0.000 1.110 1143 L HN 0.112 nan 8.230 nan 0.000 0.466 1144 F N 1.261 121.235 119.950 0.040 0.000 2.915 1144 F HA 0.255 4.790 4.527 0.013 0.000 0.350 1144 F C -0.406 175.381 175.800 -0.022 0.000 1.248 1144 F CA -1.056 56.884 58.000 -0.101 0.000 1.084 1144 F CB 0.941 39.709 39.000 -0.387 0.000 1.391 1144 F HN 0.412 nan 8.300 nan 0.000 0.548 1145 D N 5.683 126.038 120.400 -0.075 0.000 2.368 1145 D HA 0.185 4.832 4.640 0.011 0.000 0.240 1145 D C 0.856 177.263 176.300 0.178 0.000 1.169 1145 D CA 0.123 54.148 54.000 0.043 0.000 0.906 1145 D CB 1.678 42.450 40.800 -0.048 0.000 1.187 1145 D HN 0.589 nan 8.370 nan 0.000 0.435 1146 L N -0.005 121.321 121.223 0.172 0.000 2.600 1146 L HA 0.063 4.409 4.340 0.011 0.000 0.213 1146 L C 0.131 177.069 176.870 0.113 0.000 1.045 1146 L CA -0.253 54.693 54.840 0.176 0.000 0.863 1146 L CB -0.023 42.142 42.059 0.178 0.000 1.189 1146 L HN 0.326 nan 8.230 nan 0.000 0.484 1153 V N -2.763 117.031 119.914 -0.199 0.000 3.177 1153 V HA 1.011 5.138 4.120 0.011 0.000 0.319 1153 V C -0.119 175.773 176.094 -0.337 0.000 1.125 1153 V CA -1.041 61.186 62.300 -0.122 0.000 1.029 1153 V CB 1.368 33.179 31.823 -0.020 0.000 1.119 1153 V HN 0.522 nan 8.190 nan 0.000 0.452 1154 Y N -1.118 119.194 120.300 0.020 0.000 2.633 1154 Y HA 0.826 5.383 4.550 0.011 0.000 0.339 1154 Y C 0.175 176.146 175.900 0.118 0.000 1.045 1154 Y CA -0.568 57.586 58.100 0.091 0.000 1.098 1154 Y CB 2.180 40.730 38.460 0.150 0.000 1.296 1154 Y HN 0.940 nan 8.280 nan 0.000 0.494 1155 C N 1.003 120.492 119.300 0.315 0.000 3.044 1155 C HA 0.680 5.147 4.460 0.011 0.000 0.315 1155 C C -0.690 174.469 174.990 0.283 0.000 1.320 1155 C CA -1.163 58.013 59.018 0.262 0.000 1.582 1155 C CB 1.697 29.554 27.740 0.194 0.000 2.039 1155 C HN 0.583 nan 8.230 nan 0.000 0.466 1156 I N 1.877 122.624 120.570 0.296 0.000 2.411 1156 I HA 0.261 4.437 4.170 0.011 0.000 0.284 1156 I C -1.084 175.230 176.117 0.328 0.000 1.012 1156 I CA 0.253 61.724 61.300 0.284 0.000 1.119 1156 I CB 1.160 39.329 38.000 0.282 0.000 1.261 1156 I HN 0.611 nan 8.210 nan 0.000 0.448 1157 D N 5.455 126.007 120.400 0.254 0.000 2.280 1157 D HA 0.436 5.083 4.640 0.011 0.000 0.236 1157 D C 0.326 176.725 176.300 0.165 0.000 1.082 1157 D CA -0.258 53.887 54.000 0.242 0.000 0.834 1157 D CB 2.089 43.028 40.800 0.232 0.000 1.100 1157 D HN 0.623 nan 8.370 nan 0.000 0.486 1158 A N 4.236 127.126 122.820 0.117 0.000 2.423 1158 A HA 0.081 4.408 4.320 0.011 0.000 0.246 1158 A C 1.799 179.148 177.584 -0.391 0.000 1.278 1158 A CA -0.139 51.823 52.037 -0.126 0.000 0.903 1158 A CB 0.002 18.842 19.000 -0.266 0.000 0.997 1158 A HN 0.449 nan 8.150 nan 0.000 0.510 1159 R N 0.009 120.282 120.500 -0.380 0.000 2.070 1159 R HA -0.054 4.292 4.340 0.011 0.000 0.233 1159 R C 0.890 176.667 176.300 -0.872 0.000 1.137 1159 R CA 2.303 57.887 56.100 -0.859 0.000 0.945 1159 R CB -0.703 29.166 30.300 -0.719 0.000 0.845 1159 R HN 0.429 nan 8.270 nan 0.000 0.430 1160 F N -2.180 117.618 119.950 -0.252 0.000 2.505 1160 F HA 0.290 4.821 4.527 0.008 0.000 0.289 1160 F C 0.003 175.444 175.800 -0.598 0.000 1.101 1160 F CA 0.033 57.785 58.000 -0.413 0.000 1.446 1160 F CB 0.194 38.914 39.000 -0.467 0.000 1.123 1160 F HN -0.147 nan 8.300 nan 0.000 0.564 1161 Y N -0.273 120.074 120.300 0.078 0.000 2.373 1161 Y HA 0.660 5.213 4.550 0.006 0.000 0.336 1161 Y C 0.308 176.142 175.900 -0.111 0.000 0.979 1161 Y CA -1.419 56.680 58.100 -0.002 0.000 1.080 1161 Y CB 1.693 40.143 38.460 -0.016 0.000 1.190 1161 Y HN -0.026 nan 8.280 nan 0.000 0.446 1162 G N 2.119 110.899 108.800 -0.033 0.000 2.506 1162 G HA2 0.362 4.329 3.960 0.011 0.000 0.292 1162 G HA3 0.362 4.329 3.960 0.011 0.000 0.292 1162 G C -1.672 172.974 174.900 -0.424 0.000 1.425 1162 G CA -1.069 43.874 45.100 -0.262 0.000 0.788 1162 G HN 0.570 nan 8.290 nan 0.000 0.490 1163 N N -1.538 116.853 118.700 -0.515 0.000 2.938 1163 N HA 0.336 5.083 4.740 0.011 0.000 0.335 1163 N C 1.346 176.771 175.510 -0.143 0.000 1.358 1163 N CA 0.003 52.656 53.050 -0.662 0.000 0.812 1163 N CB 0.913 39.125 38.487 -0.459 0.000 1.233 1163 N HN 0.674 nan 8.380 nan 0.000 0.593 1164 V N 0.487 120.542 119.914 0.236 0.000 2.546 1164 V HA -0.203 3.923 4.120 0.011 0.000 0.254 1164 V C 1.989 178.190 176.094 0.178 0.000 1.076 1164 V CA 2.270 64.776 62.300 0.344 0.000 1.087 1164 V CB -1.043 30.965 31.823 0.308 0.000 0.674 1164 V HN 0.691 nan 8.190 nan 0.000 0.470 1165 S N 0.393 116.106 115.700 0.021 0.000 2.419 1165 S HA -0.176 4.301 4.470 0.011 0.000 0.233 1165 S C 1.832 176.423 174.600 -0.015 0.000 1.016 1165 S CA 1.447 59.676 58.200 0.048 0.000 0.974 1165 S CB -0.394 62.851 63.200 0.075 0.000 0.786 1165 S HN 0.863 nan 8.310 nan 0.000 0.492 1166 R N 0.068 120.383 120.500 -0.310 0.000 2.293 1166 R HA -0.032 4.315 4.340 0.011 0.000 0.219 1166 R C 0.851 177.003 176.300 -0.247 0.000 1.091 1166 R CA 1.275 57.173 56.100 -0.337 0.000 1.004 1166 R CB -0.585 29.296 30.300 -0.698 0.000 0.865 1166 R HN 0.365 nan 8.270 nan 0.000 0.469 1167 F N 1.263 121.254 119.950 0.067 0.000 2.746 1167 F HA 0.358 4.889 4.527 0.007 0.000 0.297 1167 F C 0.886 176.758 175.800 0.119 0.000 1.113 1167 F CA -0.794 57.255 58.000 0.083 0.000 1.367 1167 F CB 0.224 39.230 39.000 0.012 0.000 1.111 1167 F HN -0.161 nan 8.300 nan 0.000 0.590 1168 I N 1.849 122.604 120.570 0.309 0.000 2.587 1168 I HA -0.045 4.131 4.170 0.011 0.000 0.284 1168 I C 0.340 176.611 176.117 0.256 0.000 1.134 1168 I CA 0.036 61.495 61.300 0.265 0.000 1.410 1168 I CB -0.063 38.101 38.000 0.274 0.000 1.392 1168 I HN 0.053 nan 8.210 nan 0.000 0.545 1169 N N 4.597 123.384 118.700 0.145 0.000 2.408 1169 N HA 0.102 4.849 4.740 0.011 0.000 0.260 1169 N C -0.156 175.257 175.510 -0.162 0.000 1.242 1169 N CA -0.339 52.745 53.050 0.056 0.000 0.959 1169 N CB 0.567 39.066 38.487 0.019 0.000 1.201 1169 N HN 0.526 nan 8.380 nan 0.000 0.511 1170 H N 0.913 119.584 119.070 -0.664 0.000 2.610 1170 H HA 0.131 4.694 4.556 0.011 0.000 0.336 1170 H C -0.964 174.171 175.328 -0.322 0.000 1.087 1170 H CA 0.408 55.881 56.048 -0.959 0.000 1.405 1170 H CB 0.347 29.081 29.762 -1.713 0.000 1.460 1170 H HN 0.471 nan 8.280 nan 0.000 0.538 1171 H N 4.348 123.050 119.070 -0.614 0.000 2.856 1171 H HA 0.176 4.739 4.556 0.011 0.000 0.355 1171 H C 0.176 175.308 175.328 -0.326 0.000 1.079 1171 H CA -0.519 55.384 56.048 -0.241 0.000 1.240 1171 H CB 1.373 31.055 29.762 -0.134 0.000 1.701 1171 H HN 0.686 nan 8.280 nan 0.000 0.527 1172 C N 2.755 122.085 119.300 0.049 0.000 2.437 1172 C HA 0.068 4.535 4.460 0.011 0.000 0.283 1172 C C 1.560 176.665 174.990 0.192 0.000 1.424 1172 C CA 1.387 60.484 59.018 0.132 0.000 1.782 1172 C CB -0.927 26.867 27.740 0.089 0.000 1.833 1172 C HN 0.826 nan 8.230 nan 0.000 0.532 1173 E N 0.985 121.445 120.200 0.433 0.000 3.898 1173 E HA 0.320 4.677 4.350 0.011 0.000 0.219 1173 E C -2.308 174.255 176.600 -0.061 0.000 1.207 1173 E CA -1.273 55.233 56.400 0.176 0.000 1.240 1173 E CB -0.468 29.338 29.700 0.176 0.000 1.239 1173 E HN 0.476 nan 8.360 nan 0.000 0.422 1174 P HA -0.055 nan 4.420 nan 0.000 0.264 1174 P C -0.148 177.109 177.300 -0.070 0.000 1.179 1174 P CA 0.345 63.395 63.100 -0.082 0.000 0.763 1174 P CB 0.853 32.580 31.700 0.045 0.000 0.806 1175 N N 2.082 120.730 118.700 -0.086 0.000 2.280 1175 N HA 0.114 4.860 4.740 0.011 0.000 0.192 1175 N C 0.042 175.577 175.510 0.042 0.000 1.109 1175 N CA 0.200 53.231 53.050 -0.031 0.000 0.855 1175 N CB -0.028 38.424 38.487 -0.058 0.000 0.974 1175 N HN 0.332 nan 8.380 nan 0.000 0.482 1176 L N -0.042 121.228 121.223 0.078 0.000 2.422 1176 L HA 0.615 4.962 4.340 0.011 0.000 0.264 1176 L C -1.213 175.814 176.870 0.262 0.000 0.984 1176 L CA -1.273 53.652 54.840 0.143 0.000 0.819 1176 L CB 2.734 44.800 42.059 0.012 0.000 1.330 1176 L HN -0.146 nan 8.230 nan 0.000 0.410 1177 V N 4.260 124.386 119.914 0.354 0.000 2.656 1177 V HA 0.662 4.789 4.120 0.011 0.000 0.307 1177 V C -2.378 173.983 176.094 0.445 0.000 1.051 1177 V CA -1.988 60.542 62.300 0.383 0.000 0.893 1177 V CB 2.840 34.843 31.823 0.299 0.000 0.999 1177 V HN 0.548 nan 8.190 nan 0.000 0.426 1178 P HA 0.318 nan 4.420 nan 0.000 0.280 1178 P C -1.169 176.209 177.300 0.129 0.000 1.244 1178 P CA -0.051 63.115 63.100 0.110 0.000 0.784 1178 P CB 1.626 33.420 31.700 0.158 0.000 0.913 1179 V N 5.009 124.961 119.914 0.063 0.000 2.638 1179 V HA 0.338 4.465 4.120 0.011 0.000 0.306 1179 V C 0.581 176.670 176.094 -0.008 0.000 1.052 1179 V CA -0.846 61.531 62.300 0.128 0.000 0.885 1179 V CB 2.063 34.069 31.823 0.305 0.000 0.999 1179 V HN 0.450 nan 8.190 nan 0.000 0.424 1180 R N 2.948 123.429 120.500 -0.031 0.000 2.242 1180 R HA 0.572 4.919 4.340 0.011 0.000 0.334 1180 R C -0.869 175.281 176.300 -0.250 0.000 1.071 1180 R CA -0.143 55.857 56.100 -0.167 0.000 0.922 1180 R CB 1.041 31.272 30.300 -0.116 0.000 1.023 1180 R HN 0.524 nan 8.270 nan 0.000 0.458 1181 V N 4.301 123.981 119.914 -0.391 0.000 2.864 1181 V HA 0.537 4.664 4.120 0.011 0.000 0.314 1181 V C -0.581 175.097 176.094 -0.693 0.000 1.073 1181 V CA -0.833 61.244 62.300 -0.372 0.000 0.956 1181 V CB 1.774 33.501 31.823 -0.159 0.000 1.023 1181 V HN 0.476 nan 8.190 nan 0.000 0.435 1182 F N 2.345 122.115 119.950 -0.300 0.000 2.551 1182 F HA 0.716 5.250 4.527 0.012 0.000 0.316 1182 F C 0.512 176.211 175.800 -0.168 0.000 1.089 1182 F CA -0.443 57.371 58.000 -0.310 0.000 0.915 1182 F CB 2.137 40.852 39.000 -0.476 0.000 1.186 1182 F HN 0.398 nan 8.300 nan 0.000 0.456 1183 M N 0.901 120.497 119.600 -0.006 0.000 2.599 1183 M HA 0.293 4.779 4.480 0.011 0.000 0.173 1183 M C 1.762 178.106 176.300 0.074 0.000 2.093 1183 M CA 0.504 55.822 55.300 0.031 0.000 1.278 1183 M CB -0.332 32.248 32.600 -0.033 0.000 1.354 1183 M HN 0.579 nan 8.290 nan 0.000 0.619 1184 A N 0.272 123.115 122.820 0.037 0.000 2.015 1184 A HA -0.038 4.289 4.320 0.011 0.000 0.219 1184 A C 0.570 178.306 177.584 0.254 0.000 1.163 1184 A CA 1.637 53.781 52.037 0.178 0.000 0.646 1184 A CB -0.963 18.113 19.000 0.127 0.000 0.806 1184 A HN 0.742 nan 8.150 nan 0.000 0.448 1185 H N -3.961 115.240 119.070 0.218 0.000 2.894 1185 H HA 0.707 5.269 4.556 0.010 0.000 0.368 1185 H C -0.739 174.763 175.328 0.291 0.000 1.181 1185 H CA -0.975 55.206 56.048 0.222 0.000 1.146 1185 H CB 0.743 30.617 29.762 0.186 0.000 1.839 1185 H HN 0.035 nan 8.280 nan 0.000 0.557 1186 Q N 0.300 120.384 119.800 0.474 0.000 2.158 1186 Q HA 0.131 4.477 4.340 0.011 0.000 0.306 1186 Q C -0.790 175.345 176.000 0.224 0.000 0.878 1186 Q CA -0.423 55.542 55.803 0.270 0.000 1.136 1186 Q CB 0.805 29.658 28.738 0.192 0.000 1.253 1186 Q HN 0.565 nan 8.270 nan 0.000 0.441 1187 D N 1.510 122.237 120.400 0.545 0.000 2.359 1187 D HA 0.040 4.687 4.640 0.011 0.000 0.250 1187 D C 0.929 177.445 176.300 0.360 0.000 1.264 1187 D CA 0.016 54.211 54.000 0.324 0.000 0.911 1187 D CB 0.764 41.726 40.800 0.270 0.000 1.056 1187 D HN 0.357 nan 8.370 nan 0.000 0.499 1188 L N 3.390 124.693 121.223 0.134 0.000 2.450 1188 L HA -0.173 4.174 4.340 0.011 0.000 0.225 1188 L C 2.295 179.260 176.870 0.158 0.000 1.145 1188 L CA 0.848 55.794 54.840 0.175 0.000 0.801 1188 L CB -0.169 41.919 42.059 0.049 0.000 0.924 1188 L HN 0.292 nan 8.230 nan 0.000 0.447 1189 R N -0.650 119.778 120.500 -0.120 0.000 2.193 1189 R HA -0.009 4.337 4.340 0.011 0.000 0.213 1189 R C 0.043 175.900 176.300 -0.738 0.000 1.055 1189 R CA 0.670 56.455 56.100 -0.525 0.000 0.995 1189 R CB 0.142 29.801 30.300 -1.068 0.000 0.893 1189 R HN 0.156 nan 8.270 nan 0.000 0.459 1190 F N 1.803 121.841 119.950 0.147 0.000 2.471 1190 F HA 0.331 4.866 4.527 0.013 0.000 0.318 1190 F C -2.101 173.751 175.800 0.087 0.000 1.308 1190 F CA -3.186 54.873 58.000 0.098 0.000 1.162 1190 F CB 0.622 39.633 39.000 0.019 0.000 1.383 1190 F HN -0.183 nan 8.300 nan 0.000 0.552 1191 P HA 0.225 nan 4.420 nan 0.000 0.274 1191 P C -0.353 176.726 177.300 -0.368 0.000 1.231 1191 P CA -0.397 62.298 63.100 -0.675 0.000 0.790 1191 P CB 1.286 32.613 31.700 -0.623 0.000 0.951 1192 R N 1.445 121.665 120.500 -0.466 0.000 2.428 1192 R HA 0.470 4.816 4.340 0.011 0.000 0.294 1192 R C -0.047 176.059 176.300 -0.323 0.000 1.000 1192 R CA -0.917 55.008 56.100 -0.293 0.000 0.960 1192 R CB 0.731 30.880 30.300 -0.252 0.000 1.076 1192 R HN 0.427 nan 8.270 nan 0.000 0.475 1193 I N 2.829 123.191 120.570 -0.347 0.000 2.297 1193 I HA 0.266 4.443 4.170 0.011 0.000 0.291 1193 I C 0.290 176.091 176.117 -0.526 0.000 1.033 1193 I CA -0.327 60.676 61.300 -0.496 0.000 1.253 1193 I CB 0.584 38.075 38.000 -0.850 0.000 1.396 1193 I HN 0.624 nan 8.210 nan 0.000 0.476 1194 A N 7.002 129.589 122.820 -0.388 0.000 2.324 1194 A HA 0.806 5.133 4.320 0.011 0.000 0.330 1194 A C -0.998 176.377 177.584 -0.348 0.000 1.165 1194 A CA -0.400 51.488 52.037 -0.247 0.000 0.813 1194 A CB 0.707 19.667 19.000 -0.067 0.000 1.197 1194 A HN 0.398 nan 8.150 nan 0.000 0.484 1195 F N 1.126 121.009 119.950 -0.111 0.000 2.415 1195 F HA 0.623 5.156 4.527 0.009 0.000 0.348 1195 F C -0.438 175.212 175.800 -0.251 0.000 1.119 1195 F CA -0.424 57.497 58.000 -0.132 0.000 1.069 1195 F CB 1.259 40.163 39.000 -0.160 0.000 1.124 1195 F HN 0.416 nan 8.300 nan 0.000 0.472 1196 F N 0.737 120.840 119.950 0.255 0.000 2.522 1196 F HA 0.449 4.984 4.527 0.014 0.000 0.324 1196 F C 0.239 176.114 175.800 0.125 0.000 1.077 1196 F CA -1.050 57.047 58.000 0.163 0.000 0.944 1196 F CB 1.895 40.949 39.000 0.089 0.000 1.175 1196 F HN 0.382 nan 8.300 nan 0.000 0.468 1197 S N -0.664 115.198 115.700 0.270 0.000 2.528 1197 S HA 0.169 4.646 4.470 0.011 0.000 0.277 1197 S C 0.711 175.412 174.600 0.168 0.000 1.297 1197 S CA -0.116 58.184 58.200 0.166 0.000 1.052 1197 S CB 0.857 64.124 63.200 0.111 0.000 0.917 1197 S HN 0.804 nan 8.310 nan 0.000 0.492 1198 T N -0.385 114.249 114.554 0.133 0.000 3.144 1198 T HA 0.295 4.651 4.350 0.011 0.000 0.249 1198 T C 0.398 175.146 174.700 0.081 0.000 1.089 1198 T CA -0.473 61.697 62.100 0.116 0.000 0.989 1198 T CB -0.788 68.146 68.868 0.109 0.000 0.992 1198 T HN 1.011 nan 8.240 nan 0.000 0.540 1199 R N -1.313 119.230 120.500 0.071 0.000 3.110 1199 R HA 0.376 4.723 4.340 0.011 0.000 0.287 1199 R C -1.873 174.455 176.300 0.046 0.000 0.969 1199 R CA -1.194 54.938 56.100 0.053 0.000 0.828 1199 R CB -0.212 30.109 30.300 0.035 0.000 1.354 1199 R HN 0.075 nan 8.270 nan 0.000 0.524 1200 L N 1.704 122.949 121.223 0.038 0.000 2.513 1200 L HA 0.366 4.713 4.340 0.011 0.000 0.272 1200 L C -0.667 176.216 176.870 0.022 0.000 1.187 1200 L CA 0.494 55.353 54.840 0.033 0.000 0.895 1200 L CB 0.270 42.346 42.059 0.028 0.000 1.147 1200 L HN 0.518 nan 8.230 nan 0.000 0.483 1201 I N 5.350 125.933 120.570 0.021 0.000 2.328 1201 I HA 0.263 4.440 4.170 0.011 0.000 0.287 1201 I C 0.002 176.124 176.117 0.009 0.000 1.012 1201 I CA -0.554 60.753 61.300 0.011 0.000 1.195 1201 I CB 0.999 39.007 38.000 0.012 0.000 1.350 1201 I HN 0.644 nan 8.210 nan 0.000 0.464 1202 E N 4.920 125.123 120.200 0.004 0.000 2.338 1202 E HA 0.402 4.759 4.350 0.011 0.000 0.272 1202 E C 0.203 176.801 176.600 -0.004 0.000 1.029 1202 E CA -0.590 55.811 56.400 0.002 0.000 0.872 1202 E CB 1.057 30.757 29.700 -0.000 0.000 1.015 1202 E HN 0.710 nan 8.360 nan 0.000 0.417 1203 A N 2.566 125.383 122.820 -0.005 0.000 2.609 1203 A HA 0.218 4.545 4.320 0.011 0.000 0.232 1203 A C 1.476 179.045 177.584 -0.026 0.000 1.041 1203 A CA 0.939 52.969 52.037 -0.012 0.000 0.753 1203 A CB -0.566 18.427 19.000 -0.012 0.000 0.966 1203 A HN 0.931 nan 8.150 nan 0.000 0.510 1204 G N 0.722 109.499 108.800 -0.039 0.000 2.284 1204 G HA2 -0.281 3.686 3.960 0.011 0.000 0.247 1204 G HA3 -0.281 3.686 3.960 0.011 0.000 0.247 1204 G C 0.332 175.188 174.900 -0.073 0.000 1.012 1204 G CA 0.676 45.730 45.100 -0.076 0.000 0.618 1204 G HN 1.141 nan 8.290 nan 0.000 0.521 1205 E N 1.128 121.311 120.200 -0.028 0.000 2.413 1205 E HA 0.324 4.681 4.350 0.011 0.000 0.263 1205 E C 0.552 177.174 176.600 0.037 0.000 1.015 1205 E CA -0.174 56.225 56.400 -0.001 0.000 0.916 1205 E CB 0.259 29.960 29.700 0.002 0.000 0.947 1205 E HN 0.482 nan 8.360 nan 0.000 0.440 1206 Q N 3.964 123.814 119.800 0.083 0.000 2.288 1206 Q HA 0.208 4.554 4.340 0.011 0.000 0.254 1206 Q C -0.699 175.366 176.000 0.108 0.000 0.932 1206 Q CA -0.524 55.384 55.803 0.175 0.000 0.902 1206 Q CB 0.705 29.599 28.738 0.261 0.000 1.203 1206 Q HN 0.518 nan 8.270 nan 0.000 0.415 1207 L N 2.373 123.662 121.223 0.110 0.000 2.418 1207 L HA 0.672 5.018 4.340 0.011 0.000 0.265 1207 L C 0.556 177.461 176.870 0.058 0.000 1.143 1207 L CA -0.361 54.511 54.840 0.054 0.000 0.809 1207 L CB 0.962 43.044 42.059 0.038 0.000 1.124 1207 L HN 0.823 nan 8.230 nan 0.000 0.456 1208 G N 1.532 110.348 108.800 0.026 0.000 2.632 1208 G HA2 0.605 4.572 3.960 0.011 0.000 0.292 1208 G HA3 0.605 4.572 3.960 0.011 0.000 0.292 1208 G C -1.668 173.276 174.900 0.072 0.000 1.465 1208 G CA -0.509 44.611 45.100 0.034 0.000 0.824 1208 G HN 0.540 nan 8.290 nan 0.000 0.509 1209 F N -0.714 119.196 119.950 -0.067 0.000 2.664 1209 F HA 0.780 5.313 4.527 0.011 0.000 0.317 1209 F C -1.156 174.614 175.800 -0.051 0.000 1.108 1209 F CA -1.460 56.523 58.000 -0.029 0.000 0.957 1209 F CB 1.870 40.863 39.000 -0.011 0.000 1.365 1209 F HN 0.379 nan 8.300 nan 0.000 0.475 1210 D N 1.237 121.691 120.400 0.091 0.000 2.316 1210 D HA 0.123 4.770 4.640 0.011 0.000 0.245 1210 D C 0.423 176.869 176.300 0.243 0.000 1.171 1210 D CA 0.019 53.964 54.000 -0.091 0.000 0.856 1210 D CB 0.514 41.371 40.800 0.096 0.000 1.090 1210 D HN 0.529 nan 8.370 nan 0.000 0.476 1211 Y N 2.911 123.180 120.300 -0.051 0.000 2.274 1211 Y HA 0.073 4.630 4.550 0.011 0.000 0.290 1211 Y C 1.884 177.831 175.900 0.078 0.000 1.145 1211 Y CA 0.826 58.870 58.100 -0.093 0.000 1.203 1211 Y CB -0.664 37.436 38.460 -0.601 0.000 0.984 1211 Y HN 0.660 nan 8.280 nan 0.000 0.533 1212 G N -1.053 108.003 108.800 0.427 0.000 2.661 1212 G HA2 -0.013 3.954 3.960 0.011 0.000 0.685 1212 G HA3 -0.013 3.954 3.960 0.011 0.000 0.685 1212 G C 0.677 175.804 174.900 0.379 0.000 1.298 1212 G CA 0.352 45.655 45.100 0.338 0.000 0.855 1212 G HN 0.345 nan 8.290 nan 0.000 0.560 1213 E N 0.128 120.502 120.200 0.291 0.000 2.033 1213 E HA -0.212 4.145 4.350 0.011 0.000 0.199 1213 E C 2.505 179.229 176.600 0.207 0.000 1.011 1213 E CA 2.643 59.206 56.400 0.271 0.000 0.815 1213 E CB -0.553 29.256 29.700 0.181 0.000 0.755 1213 E HN 1.106 nan 8.360 nan 0.000 0.451 1214 R N -1.081 119.497 120.500 0.130 0.000 2.134 1214 R HA -0.177 4.169 4.340 0.011 0.000 0.248 1214 R C 2.306 178.628 176.300 0.037 0.000 1.143 1214 R CA 2.332 58.470 56.100 0.064 0.000 0.957 1214 R CB -0.671 29.646 30.300 0.028 0.000 0.867 1214 R HN 0.529 nan 8.270 nan 0.000 0.441 1215 F N -0.333 119.562 119.950 -0.092 0.000 2.051 1215 F HA -0.191 4.343 4.527 0.011 0.000 0.296 1215 F C 1.694 177.296 175.800 -0.330 0.000 1.122 1215 F CA 1.905 59.764 58.000 -0.236 0.000 1.201 1215 F CB -0.520 38.312 39.000 -0.281 0.000 0.978 1215 F HN 0.083 nan 8.300 nan 0.000 0.472 1216 W N 0.453 121.805 121.300 0.087 0.000 2.402 1216 W HA -0.139 4.528 4.660 0.012 0.000 0.286 1216 W C 1.882 178.319 176.519 -0.137 0.000 1.221 1216 W CA 1.023 58.294 57.345 -0.124 0.000 1.257 1216 W CB -0.480 28.802 29.460 -0.297 0.000 1.120 1216 W HN 0.045 nan 8.180 nan 0.000 0.551 1217 D N -0.490 119.986 120.400 0.126 0.000 2.352 1217 D HA -0.023 4.624 4.640 0.011 0.000 0.232 1217 D C 1.292 177.558 176.300 -0.057 0.000 1.055 1217 D CA 0.955 54.990 54.000 0.057 0.000 0.891 1217 D CB -0.086 40.754 40.800 0.066 0.000 0.897 1217 D HN 0.144 nan 8.370 nan 0.000 0.529 1218 I N -1.216 119.247 120.570 -0.178 0.000 3.664 1218 I HA 0.082 4.259 4.170 0.011 0.000 0.251 1218 I C 1.619 177.501 176.117 -0.390 0.000 1.134 1218 I CA -0.402 60.742 61.300 -0.260 0.000 1.520 1218 I CB 0.059 37.876 38.000 -0.305 0.000 1.638 1218 I HN -0.311 nan 8.210 nan 0.000 0.431 1219 K N 1.891 121.877 120.400 -0.689 0.000 2.362 1219 K HA 0.005 4.332 4.320 0.011 0.000 0.200 1219 K C 1.767 177.907 176.600 -0.767 0.000 1.046 1219 K CA 0.928 56.662 56.287 -0.922 0.000 0.952 1219 K CB -0.939 30.630 32.500 -1.552 0.000 0.753 1219 K HN 0.428 nan 8.250 nan 0.000 0.466 1220 G N 0.821 109.426 108.800 -0.325 0.000 2.476 1220 G HA2 -0.360 3.607 3.960 0.011 0.000 0.218 1220 G HA3 -0.360 3.607 3.960 0.011 0.000 0.218 1220 G C 1.658 176.482 174.900 -0.127 0.000 1.164 1220 G CA 1.656 46.745 45.100 -0.018 0.000 0.768 1220 G HN 0.461 nan 8.290 nan 0.000 0.560 1221 K N 0.062 120.370 120.400 -0.154 0.000 2.574 1221 K HA 0.393 4.720 4.320 0.011 0.000 0.193 1221 K C 2.111 178.627 176.600 -0.140 0.000 1.035 1221 K CA 1.131 57.349 56.287 -0.115 0.000 0.982 1221 K CB -0.364 32.077 32.500 -0.097 0.000 0.795 1221 K HN 0.458 nan 8.250 nan 0.000 0.491 1222 L N -1.633 119.428 121.223 -0.270 0.000 2.467 1222 L HA 0.369 4.715 4.340 0.011 0.000 0.213 1222 L C 0.088 176.921 176.870 -0.061 0.000 1.053 1222 L CA 0.060 54.767 54.840 -0.222 0.000 0.847 1222 L CB 0.524 42.376 42.059 -0.346 0.000 1.075 1222 L HN 0.564 nan 8.230 nan 0.000 0.479 1223 F N -2.970 117.018 119.950 0.063 0.000 2.741 1223 F HA 0.530 5.064 4.527 0.012 0.000 0.311 1223 F C -0.546 175.366 175.800 0.187 0.000 1.149 1223 F CA -1.602 56.455 58.000 0.096 0.000 0.930 1223 F CB 0.367 39.415 39.000 0.080 0.000 1.312 1223 F HN -0.196 nan 8.300 nan 0.000 0.450 1224 S N 0.011 115.989 115.700 0.464 0.000 2.654 1224 S HA 0.526 5.003 4.470 0.011 0.000 0.283 1224 S C -0.448 174.330 174.600 0.296 0.000 1.180 1224 S CA -0.756 57.609 58.200 0.275 0.000 1.021 1224 S CB 1.428 64.688 63.200 0.100 0.000 1.018 1224 S HN 1.180 nan 8.310 nan 0.000 0.532 1225 C N 1.821 121.122 119.300 0.001 0.000 2.629 1225 C HA 0.648 5.115 4.460 0.011 0.000 0.410 1225 C C 1.584 176.557 174.990 -0.027 0.000 1.339 1225 C CA 0.285 59.274 59.018 -0.049 0.000 1.810 1225 C CB -1.066 26.429 27.740 -0.409 0.000 2.549 1225 C HN 1.087 nan 8.230 nan 0.000 0.589 1226 R N 3.729 124.227 120.500 -0.003 0.000 2.507 1226 R HA 0.173 4.520 4.340 0.011 0.000 0.298 1226 R C 1.588 177.849 176.300 -0.066 0.000 0.999 1226 R CA 0.776 56.854 56.100 -0.036 0.000 1.082 1226 R CB -1.597 28.682 30.300 -0.036 0.000 1.246 1226 R HN 1.207 nan 8.270 nan 0.000 0.553 1227 C N -0.804 118.433 119.300 -0.104 0.000 2.410 1227 C HA 0.245 4.712 4.460 0.011 0.000 0.281 1227 C C 1.891 176.756 174.990 -0.208 0.000 1.318 1227 C CA 0.626 59.516 59.018 -0.213 0.000 1.776 1227 C CB -1.075 26.431 27.740 -0.391 0.000 1.942 1227 C HN 1.543 nan 8.230 nan 0.000 0.508 1228 G N 1.245 109.961 108.800 -0.140 0.000 2.370 1228 G HA2 -0.056 3.911 3.960 0.011 0.000 0.295 1228 G HA3 -0.056 3.911 3.960 0.011 0.000 0.295 1228 G C -0.102 174.750 174.900 -0.080 0.000 1.045 1228 G CA 0.706 45.754 45.100 -0.087 0.000 1.199 1228 G HN 1.382 nan 8.290 nan 0.000 0.513 1229 S N 0.277 115.918 115.700 -0.097 0.000 2.568 1229 S HA 0.805 5.282 4.470 0.011 0.000 0.293 1229 S C -0.473 174.112 174.600 -0.026 0.000 1.089 1229 S CA -0.841 57.336 58.200 -0.039 0.000 0.945 1229 S CB 1.724 64.903 63.200 -0.034 0.000 1.077 1229 S HN 0.012 nan 8.310 nan 0.000 0.485 1230 P HA 0.065 nan 4.420 nan 0.000 0.215 1230 P C 0.580 177.869 177.300 -0.018 0.000 1.153 1230 P CA 1.408 64.504 63.100 -0.008 0.000 0.853 1230 P CB 0.063 31.766 31.700 0.005 0.000 0.788 1231 K N -0.540 119.856 120.400 -0.007 0.000 2.827 1231 K HA 0.242 4.569 4.320 0.011 0.000 0.222 1231 K C 0.165 176.743 176.600 -0.037 0.000 1.114 1231 K CA -0.304 55.973 56.287 -0.017 0.000 1.206 1231 K CB -1.413 31.088 32.500 0.003 0.000 1.035 1231 K HN 0.267 nan 8.250 nan 0.000 0.464 1232 C N 1.093 120.356 119.300 -0.062 0.000 2.642 1232 C HA 0.298 4.765 4.460 0.011 0.000 0.420 1232 C C 1.273 176.175 174.990 -0.147 0.000 1.349 1232 C CA -0.062 58.898 59.018 -0.096 0.000 1.821 1232 C CB -0.436 27.233 27.740 -0.118 0.000 2.637 1232 C HN 0.760 nan 8.230 nan 0.000 0.605 1233 R N 1.790 122.165 120.500 -0.207 0.000 2.546 1233 R HA 0.175 4.522 4.340 0.011 0.000 0.320 1233 R C -0.363 175.406 176.300 -0.885 0.000 1.021 1233 R CA 0.125 55.967 56.100 -0.431 0.000 1.088 1233 R CB 0.022 30.083 30.300 -0.398 0.000 1.278 1233 R HN 0.858 nan 8.270 nan 0.000 0.557 1234 H N -1.497 117.332 119.070 -0.402 0.000 3.074 1234 H HA 0.270 4.833 4.556 0.012 0.000 0.227 1234 H C -0.550 174.518 175.328 -0.433 0.000 1.365 1234 H CA -0.243 55.455 56.048 -0.583 0.000 1.078 1234 H CB 0.861 29.818 29.762 -1.342 0.000 2.347 1234 H HN -0.074 nan 8.280 nan 0.000 0.567 1235 S N 0.000 115.582 115.700 -0.197 0.000 2.498 1235 S HA 0.000 4.477 4.470 0.011 0.000 0.327 1235 S CA 0.000 58.129 58.200 -0.118 0.000 1.107 1235 S CB 0.000 63.140 63.200 -0.100 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517